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 3f9k_1_l DATA FIRST_RESID 1 DATA SEQUENCE VLEKIEPAQE EHEKYHSNVK ELSHKFGIPN LVARQIVNSC AQCXXXXXXX DATA SEQUENCE XXXVNAELGT WQMDCTHLEG KIIIVAVHVA SGFIEAEVIP QESGRQTALF DATA SEQUENCE LLKLASRWPI THLHTDNGAN FTSQEVKMVA WWIGIEQSFG VPYNPQSQGV DATA SEQUENCE VEAMNHHLKN QISRIREQAN TIETIVLMAV HCMNFKRRGG IGDMTPSERL DATA SEQUENCE INMITT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 0.764 121.981 121.223 -0.009 0.000 2.395 2 L HA 0.219 4.559 4.340 -0.000 0.000 0.218 2 L C 2.170 179.026 176.870 -0.024 0.000 1.130 2 L CA 1.867 56.695 54.840 -0.020 0.000 0.826 2 L CB -0.713 41.335 42.059 -0.018 0.000 0.941 2 L HN 0.897 nan 8.230 nan 0.000 0.451 3 E N 2.357 122.550 120.200 -0.012 0.000 2.273 3 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 3 E C 2.017 178.605 176.600 -0.019 0.000 1.002 3 E CA 2.042 58.437 56.400 -0.008 0.000 0.828 3 E CB -0.672 29.032 29.700 0.007 0.000 0.747 3 E HN 0.774 nan 8.360 nan 0.000 0.491 4 K N -1.384 118.998 120.400 -0.029 0.000 2.352 4 K HA 0.244 4.564 4.320 -0.000 0.000 0.194 4 K C 1.939 178.437 176.600 -0.169 0.000 1.038 4 K CA 0.351 56.599 56.287 -0.064 0.000 1.023 4 K CB 0.288 32.790 32.500 0.002 0.000 0.840 4 K HN 0.243 nan 8.250 nan 0.000 0.519 5 I N 2.266 122.766 120.570 -0.118 0.000 2.163 5 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 5 I C 2.311 178.331 176.117 -0.162 0.000 1.081 5 I CA 1.532 62.753 61.300 -0.130 0.000 1.353 5 I CB -0.253 37.700 38.000 -0.078 0.000 1.054 5 I HN 0.100 nan 8.210 nan 0.000 0.407 6 E N 0.334 120.461 120.200 -0.123 0.000 2.048 6 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 6 E C -0.011 176.494 176.600 -0.159 0.000 1.021 6 E CA 2.180 58.514 56.400 -0.110 0.000 0.825 6 E CB -1.869 27.789 29.700 -0.070 0.000 0.756 6 E HN 0.385 nan 8.360 nan 0.000 0.454 7 P HA -0.088 nan 4.420 nan 0.000 0.217 7 P C 1.241 178.212 177.300 -0.548 0.000 1.150 7 P CA 1.904 64.837 63.100 -0.278 0.000 0.832 7 P CB -0.126 31.431 31.700 -0.237 0.000 0.787 8 A N 0.677 123.001 122.820 -0.827 0.000 1.902 8 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 8 A C 2.243 179.681 177.584 -0.243 0.000 1.181 8 A CA 1.855 53.408 52.037 -0.807 0.000 0.623 8 A CB -1.311 17.337 19.000 -0.586 0.000 0.818 8 A HN 0.359 nan 8.150 nan 0.000 0.443 9 Q N -0.624 119.070 119.800 -0.176 0.000 2.245 9 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 9 Q C 1.788 177.761 176.000 -0.046 0.000 0.955 9 Q CA 1.331 57.089 55.803 -0.075 0.000 0.870 9 Q CB -0.389 28.300 28.738 -0.083 0.000 0.945 9 Q HN 0.706 nan 8.270 nan 0.000 0.461 10 E N 2.129 122.282 120.200 -0.078 0.000 2.058 10 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 10 E C 1.921 178.491 176.600 -0.049 0.000 0.997 10 E CA 1.751 58.113 56.400 -0.062 0.000 0.801 10 E CB -0.092 29.575 29.700 -0.055 0.000 0.746 10 E HN 0.451 nan 8.360 nan 0.000 0.450 11 E N -0.680 119.538 120.200 0.028 0.000 2.085 11 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 11 E C 1.982 178.646 176.600 0.106 0.000 0.994 11 E CA 1.902 58.406 56.400 0.174 0.000 0.801 11 E CB -0.419 29.558 29.700 0.462 0.000 0.743 11 E HN 0.600 nan 8.360 nan 0.000 0.453 12 H N -0.256 118.812 119.070 -0.003 0.000 2.363 12 H HA 0.057 4.613 4.556 -0.000 0.000 0.301 12 H C 1.812 176.945 175.328 -0.326 0.000 1.074 12 H CA 1.756 57.762 56.048 -0.070 0.000 1.354 12 H CB 0.143 29.884 29.762 -0.036 0.000 1.397 12 H HN 0.240 nan 8.280 nan 0.000 0.516 13 E N 0.118 120.232 120.200 -0.144 0.000 2.160 13 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 13 E C 2.004 178.373 176.600 -0.385 0.000 0.991 13 E CA 1.085 57.325 56.400 -0.266 0.000 0.810 13 E CB 0.099 29.727 29.700 -0.119 0.000 0.742 13 E HN 0.417 nan 8.360 nan 0.000 0.466 14 K N -0.688 119.469 120.400 -0.404 0.000 2.044 14 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 14 K C 1.102 177.387 176.600 -0.525 0.000 1.049 14 K CA 1.110 57.059 56.287 -0.564 0.000 0.945 14 K CB 0.221 32.168 32.500 -0.922 0.000 0.724 14 K HN 0.120 nan 8.250 nan 0.000 0.440 15 Y N -1.940 118.315 120.300 -0.075 0.000 2.430 15 Y HA 0.223 4.773 4.550 -0.000 0.000 0.254 15 Y C -0.197 175.696 175.900 -0.011 0.000 1.088 15 Y CA -0.346 57.767 58.100 0.021 0.000 1.267 15 Y CB 0.449 38.957 38.460 0.081 0.000 1.204 15 Y HN 0.087 nan 8.280 nan 0.000 0.515 16 H N -0.267 118.656 119.070 -0.245 0.000 2.886 16 H HA -0.139 4.417 4.556 -0.000 0.000 0.294 16 H C -0.076 175.040 175.328 -0.352 0.000 1.246 16 H CA 0.499 56.103 56.048 -0.740 0.000 1.142 16 H CB -1.641 27.909 29.762 -0.354 0.000 1.358 16 H HN 0.184 nan 8.280 nan 0.000 0.406 17 S N 2.054 117.743 115.700 -0.018 0.000 2.593 17 S HA -0.012 4.458 4.470 -0.000 0.000 0.300 17 S C 1.265 176.009 174.600 0.239 0.000 1.267 17 S CA 0.229 58.524 58.200 0.158 0.000 1.065 17 S CB 0.707 64.050 63.200 0.238 0.000 0.807 17 S HN 0.575 nan 8.310 nan 0.000 0.499 18 N N 2.206 121.013 118.700 0.179 0.000 2.294 18 N HA 0.086 4.826 4.740 -0.000 0.000 0.248 18 N C 1.106 176.719 175.510 0.173 0.000 1.300 18 N CA -0.602 52.556 53.050 0.180 0.000 0.925 18 N CB -0.324 38.226 38.487 0.106 0.000 1.188 18 N HN 0.207 nan 8.380 nan 0.000 0.512 19 V N 0.520 120.513 119.914 0.132 0.000 2.233 19 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 19 V C 2.348 178.507 176.094 0.109 0.000 1.050 19 V CA 2.086 64.452 62.300 0.110 0.000 1.010 19 V CB -0.864 31.004 31.823 0.075 0.000 0.637 19 V HN 0.666 nan 8.190 nan 0.000 0.444 20 K N -0.254 120.196 120.400 0.084 0.000 2.152 20 K HA -0.266 4.054 4.320 -0.000 0.000 0.206 20 K C 2.166 178.827 176.600 0.102 0.000 1.048 20 K CA 1.799 58.131 56.287 0.076 0.000 0.933 20 K CB -0.162 32.361 32.500 0.038 0.000 0.721 20 K HN 0.504 nan 8.250 nan 0.000 0.447 21 E N 1.445 121.707 120.200 0.103 0.000 2.046 21 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 21 E C 1.820 178.532 176.600 0.185 0.000 0.982 21 E CA 1.039 57.512 56.400 0.122 0.000 0.800 21 E CB -0.247 29.511 29.700 0.097 0.000 0.756 21 E HN 0.176 nan 8.360 nan 0.000 0.449 22 L N 0.218 121.575 121.223 0.222 0.000 2.012 22 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 22 L C 2.606 179.655 176.870 0.298 0.000 1.073 22 L CA 1.534 56.565 54.840 0.319 0.000 0.748 22 L CB -0.594 41.633 42.059 0.280 0.000 0.891 22 L HN 0.167 nan 8.230 nan 0.000 0.431 23 S N -1.545 114.276 115.700 0.202 0.000 2.359 23 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 23 S C 1.957 176.646 174.600 0.149 0.000 1.035 23 S CA 1.313 59.610 58.200 0.161 0.000 1.018 23 S CB -0.467 62.807 63.200 0.123 0.000 0.876 23 S HN 0.498 nan 8.310 nan 0.000 0.448 24 H N 1.169 120.273 119.070 0.056 0.000 2.326 24 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 24 H C 2.286 177.590 175.328 -0.040 0.000 1.081 24 H CA 1.979 58.035 56.048 0.012 0.000 1.334 24 H CB -0.130 29.634 29.762 0.003 0.000 1.385 24 H HN 0.206 nan 8.280 nan 0.000 0.504 25 K N 0.216 120.595 120.400 -0.034 0.000 2.097 25 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 25 K C 1.434 177.703 176.600 -0.551 0.000 1.049 25 K CA 1.662 57.738 56.287 -0.351 0.000 0.933 25 K CB -0.320 31.878 32.500 -0.503 0.000 0.717 25 K HN 0.219 nan 8.250 nan 0.000 0.442 26 F N -1.398 118.557 119.950 0.008 0.000 2.706 26 F HA 0.343 4.869 4.527 -0.000 0.000 0.308 26 F C 1.232 177.024 175.800 -0.013 0.000 1.095 26 F CA 0.104 58.106 58.000 0.003 0.000 1.244 26 F CB 0.857 39.873 39.000 0.027 0.000 1.063 26 F HN 0.172 nan 8.300 nan 0.000 0.582 27 G N 2.291 111.154 108.800 0.105 0.000 2.179 27 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 27 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 27 G C 0.372 175.324 174.900 0.087 0.000 1.010 27 G CA 0.395 45.531 45.100 0.060 0.000 0.736 27 G HN 0.535 nan 8.290 nan 0.000 0.513 28 I N -1.758 118.888 120.570 0.128 0.000 2.581 28 I HA 0.649 4.819 4.170 -0.000 0.000 0.288 28 I C -1.816 174.342 176.117 0.069 0.000 1.047 28 I CA -2.663 58.691 61.300 0.089 0.000 1.374 28 I CB 0.893 38.942 38.000 0.082 0.000 1.423 28 I HN -0.128 nan 8.210 nan 0.000 0.549 29 P HA 0.102 nan 4.420 nan 0.000 0.269 29 P C -0.093 177.231 177.300 0.040 0.000 1.209 29 P CA 0.061 63.183 63.100 0.037 0.000 0.776 29 P CB 0.532 32.246 31.700 0.024 0.000 0.876 30 N N 2.027 120.750 118.700 0.039 0.000 2.094 30 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 30 N C 1.432 176.960 175.510 0.031 0.000 1.023 30 N CA 1.524 54.598 53.050 0.040 0.000 0.857 30 N CB -0.483 38.025 38.487 0.035 0.000 1.013 30 N HN 0.269 nan 8.380 nan 0.000 0.426 31 L N 0.020 121.256 121.223 0.022 0.000 2.083 31 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 31 L C 2.128 179.003 176.870 0.008 0.000 1.083 31 L CA 0.982 55.830 54.840 0.014 0.000 0.752 31 L CB -1.244 40.820 42.059 0.010 0.000 0.899 31 L HN 0.132 nan 8.230 nan 0.000 0.433 32 V N 0.089 120.008 119.914 0.009 0.000 2.358 32 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 32 V C 2.841 178.934 176.094 -0.001 0.000 1.047 32 V CA 1.435 63.734 62.300 -0.000 0.000 1.035 32 V CB -1.126 30.697 31.823 0.000 0.000 0.658 32 V HN 0.432 nan 8.190 nan 0.000 0.452 33 A N 0.368 123.201 122.820 0.021 0.000 1.877 33 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 33 A C 2.426 180.019 177.584 0.015 0.000 1.186 33 A CA 2.141 54.198 52.037 0.034 0.000 0.620 33 A CB -0.598 18.445 19.000 0.073 0.000 0.822 33 A HN 0.486 nan 8.150 nan 0.000 0.443 34 R N -0.206 120.303 120.500 0.016 0.000 2.091 34 R HA -0.261 4.079 4.340 -0.000 0.000 0.238 34 R C 2.424 178.716 176.300 -0.013 0.000 1.136 34 R CA 2.106 58.211 56.100 0.009 0.000 0.959 34 R CB -0.292 30.017 30.300 0.014 0.000 0.856 34 R HN 0.693 nan 8.270 nan 0.000 0.437 35 Q N 0.683 120.472 119.800 -0.020 0.000 2.079 35 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 35 Q C 1.834 177.796 176.000 -0.063 0.000 0.974 35 Q CA 1.956 57.740 55.803 -0.032 0.000 0.840 35 Q CB -0.403 28.319 28.738 -0.025 0.000 0.898 35 Q HN 0.525 nan 8.270 nan 0.000 0.430 36 I N 0.068 120.587 120.570 -0.086 0.000 2.226 36 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 36 I C 2.071 178.016 176.117 -0.287 0.000 1.100 36 I CA 1.072 62.276 61.300 -0.160 0.000 1.374 36 I CB -0.282 37.627 38.000 -0.151 0.000 1.057 36 I HN 0.144 nan 8.210 nan 0.000 0.413 37 V N 1.134 120.906 119.914 -0.237 0.000 2.358 37 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 37 V C 2.121 178.162 176.094 -0.088 0.000 1.047 37 V CA 1.770 63.934 62.300 -0.227 0.000 1.035 37 V CB -0.806 31.011 31.823 -0.010 0.000 0.658 37 V HN 0.431 nan 8.190 nan 0.000 0.452 38 N N 0.977 119.647 118.700 -0.049 0.000 2.142 38 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 38 N C 1.958 177.458 175.510 -0.018 0.000 1.023 38 N CA 1.766 54.807 53.050 -0.015 0.000 0.852 38 N CB -0.539 37.942 38.487 -0.009 0.000 0.998 38 N HN 0.610 nan 8.380 nan 0.000 0.424 39 S N -0.828 114.847 115.700 -0.042 0.000 2.660 39 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 39 S C 0.881 175.470 174.600 -0.019 0.000 0.966 39 S CA -0.434 57.748 58.200 -0.030 0.000 0.940 39 S CB -0.888 62.288 63.200 -0.041 0.000 0.773 39 S HN 0.314 nan 8.310 nan 0.000 0.535 40 C N 1.610 120.902 119.300 -0.013 0.000 2.369 40 C HA 0.792 5.252 4.460 -0.000 0.000 0.358 40 C C 1.941 176.993 174.990 0.102 0.000 1.274 40 C CA -0.259 58.799 59.018 0.068 0.000 1.935 40 C CB -0.053 27.771 27.740 0.141 0.000 2.431 40 C HN 0.631 nan 8.230 nan 0.000 0.545 41 A N 3.824 126.710 122.820 0.111 0.000 1.917 41 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 41 A C 1.809 179.437 177.584 0.073 0.000 1.182 41 A CA 1.814 53.900 52.037 0.081 0.000 0.633 41 A CB -0.369 18.676 19.000 0.076 0.000 0.819 41 A HN 0.936 nan 8.150 nan 0.000 0.448 42 Q N -1.757 118.098 119.800 0.091 0.000 2.222 42 Q HA 0.280 4.620 4.340 -0.000 0.000 0.206 42 Q C -0.321 175.699 176.000 0.033 0.000 0.877 42 Q CA -0.102 55.711 55.803 0.017 0.000 0.958 42 Q CB 0.345 29.020 28.738 -0.106 0.000 1.075 42 Q HN 0.682 nan 8.270 nan 0.000 0.483 55 N N 0.503 119.149 118.700 -0.089 0.000 2.746 55 N HA 0.745 5.485 4.740 -0.000 0.000 0.250 55 N C -0.808 174.651 175.510 -0.084 0.000 1.146 55 N CA 0.554 53.556 53.050 -0.080 0.000 0.828 55 N CB 1.278 39.728 38.487 -0.060 0.000 1.158 55 N HN 1.183 nan 8.380 nan 0.000 0.519 56 A N 1.222 123.977 122.820 -0.108 0.000 2.504 56 A HA 0.687 5.007 4.320 -0.000 0.000 0.285 56 A C -0.749 176.774 177.584 -0.101 0.000 1.261 56 A CA -0.635 51.340 52.037 -0.105 0.000 0.741 56 A CB 0.671 19.592 19.000 -0.131 0.000 1.327 56 A HN 0.476 nan 8.150 nan 0.000 0.441 57 E N -0.608 119.545 120.200 -0.078 0.000 2.415 57 E HA 0.214 4.564 4.350 -0.000 0.000 0.262 57 E C 0.948 177.519 176.600 -0.048 0.000 1.038 57 E CA -0.012 56.362 56.400 -0.044 0.000 0.921 57 E CB 0.729 30.418 29.700 -0.018 0.000 0.950 57 E HN 0.597 nan 8.360 nan 0.000 0.438 58 L N 3.171 124.406 121.223 0.020 0.000 2.131 58 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 58 L C 1.633 178.641 176.870 0.230 0.000 1.092 58 L CA 2.455 57.368 54.840 0.120 0.000 0.759 58 L CB -0.415 41.701 42.059 0.096 0.000 0.903 58 L HN 0.626 nan 8.230 nan 0.000 0.435 59 G N -1.601 107.302 108.800 0.172 0.000 2.985 59 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.209 59 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.209 59 G C 0.472 175.578 174.900 0.344 0.000 1.165 59 G CA 0.339 45.597 45.100 0.263 0.000 0.776 59 G HN 0.364 nan 8.290 nan 0.000 0.541 60 T N 1.156 115.819 114.554 0.183 0.000 2.780 60 T HA 0.390 4.740 4.350 -0.000 0.000 0.294 60 T C -1.092 173.608 174.700 -0.001 0.000 0.949 60 T CA -0.049 62.149 62.100 0.163 0.000 1.074 60 T CB 0.862 69.799 68.868 0.114 0.000 0.910 60 T HN 0.248 nan 8.240 nan 0.000 0.501 61 W N 1.579 122.835 121.300 -0.074 0.000 2.864 61 W HA 0.533 5.193 4.660 0.000 0.000 0.343 61 W C -0.052 176.402 176.519 -0.108 0.000 1.109 61 W CA -0.887 56.416 57.345 -0.070 0.000 1.192 61 W CB 1.382 30.834 29.460 -0.014 0.000 1.426 61 W HN 0.435 nan 8.180 nan 0.000 0.529 62 Q N 2.139 122.031 119.800 0.153 0.000 2.337 62 Q HA 0.649 4.989 4.340 -0.000 0.000 0.266 62 Q C -0.885 175.162 176.000 0.078 0.000 1.023 62 Q CA -0.964 54.875 55.803 0.061 0.000 0.829 62 Q CB 2.865 31.631 28.738 0.048 0.000 1.306 62 Q HN 0.474 nan 8.270 nan 0.000 0.449 63 M N 1.736 121.291 119.600 -0.076 0.000 2.598 63 M HA 0.500 4.980 4.480 -0.000 0.000 0.317 63 M C -1.716 174.454 176.300 -0.217 0.000 1.179 63 M CA -0.245 55.024 55.300 -0.052 0.000 0.936 63 M CB 1.787 34.352 32.600 -0.057 0.000 1.713 63 M HN 0.660 nan 8.290 nan 0.000 0.460 64 D N 1.077 121.541 120.400 0.108 0.000 2.671 64 D HA 0.475 5.115 4.640 -0.000 0.000 0.273 64 D C -1.997 174.494 176.300 0.319 0.000 1.264 64 D CA -0.221 53.936 54.000 0.261 0.000 0.788 64 D CB 1.950 42.824 40.800 0.123 0.000 1.324 64 D HN 0.727 nan 8.370 nan 0.000 0.424 65 C N 0.355 119.807 119.300 0.254 0.000 2.493 65 C HA 0.933 5.393 4.460 -0.000 0.000 0.326 65 C C -0.062 174.892 174.990 -0.061 0.000 1.200 65 C CA -0.318 58.711 59.018 0.017 0.000 1.739 65 C CB 1.380 29.074 27.740 -0.076 0.000 2.300 65 C HN 0.535 nan 8.230 nan 0.000 0.500 66 T N 0.314 114.738 114.554 -0.217 0.000 2.864 66 T HA 0.589 4.939 4.350 -0.000 0.000 0.299 66 T C -1.723 172.738 174.700 -0.397 0.000 1.166 66 T CA -0.376 61.617 62.100 -0.180 0.000 1.007 66 T CB 0.919 69.729 68.868 -0.097 0.000 1.219 66 T HN 0.791 nan 8.240 nan 0.000 0.506 67 H N 1.067 120.110 119.070 -0.045 0.000 2.572 67 H HA 0.804 5.360 4.556 -0.000 0.000 0.359 67 H C -0.806 174.497 175.328 -0.041 0.000 1.134 67 H CA -0.724 55.300 56.048 -0.039 0.000 1.187 67 H CB 1.698 31.442 29.762 -0.031 0.000 1.597 67 H HN 0.382 nan 8.280 nan 0.000 0.524 68 L N 1.752 123.015 121.223 0.066 0.000 2.543 68 L HA 0.230 4.570 4.340 -0.000 0.000 0.265 68 L C -0.600 176.286 176.870 0.027 0.000 0.945 68 L CA -0.489 54.369 54.840 0.029 0.000 0.869 68 L CB 1.413 43.471 42.059 -0.002 0.000 1.294 68 L HN 0.913 nan 8.230 nan 0.000 0.405 69 E N 3.224 123.438 120.200 0.024 0.000 2.328 69 E HA -0.270 4.080 4.350 -0.000 0.000 0.233 69 E C 0.976 177.589 176.600 0.022 0.000 1.219 69 E CA 0.794 57.205 56.400 0.018 0.000 0.717 69 E CB -1.046 28.661 29.700 0.012 0.000 1.210 69 E HN 1.150 nan 8.360 nan 0.000 0.381 70 G N -0.492 108.329 108.800 0.035 0.000 2.189 70 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.267 70 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.267 70 G C 0.264 175.194 174.900 0.050 0.000 0.975 70 G CA 1.023 46.147 45.100 0.039 0.000 0.644 70 G HN 0.216 nan 8.290 nan 0.000 0.537 71 K N -0.087 120.337 120.400 0.040 0.000 2.098 71 K HA 0.735 5.055 4.320 -0.000 0.000 0.258 71 K C 0.567 177.164 176.600 -0.006 0.000 0.973 71 K CA -0.671 55.625 56.287 0.015 0.000 0.898 71 K CB 0.934 33.431 32.500 -0.006 0.000 1.057 71 K HN 0.206 nan 8.250 nan 0.000 0.447 72 I N 4.337 124.876 120.570 -0.053 0.000 2.304 72 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 72 I C -0.316 175.686 176.117 -0.193 0.000 1.018 72 I CA -0.448 60.745 61.300 -0.179 0.000 1.260 72 I CB 0.611 38.522 38.000 -0.148 0.000 1.390 72 I HN 0.325 nan 8.210 nan 0.000 0.475 73 I N 7.325 127.751 120.570 -0.240 0.000 2.339 73 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 73 I C -0.090 175.896 176.117 -0.219 0.000 0.994 73 I CA -0.466 60.718 61.300 -0.193 0.000 1.191 73 I CB 1.901 39.821 38.000 -0.134 0.000 1.343 73 I HN 0.513 nan 8.210 nan 0.000 0.458 74 I N 7.177 127.580 120.570 -0.280 0.000 2.428 74 I HA 0.477 4.647 4.170 -0.000 0.000 0.296 74 I C -0.917 175.042 176.117 -0.263 0.000 0.985 74 I CA -0.431 60.681 61.300 -0.313 0.000 1.260 74 I CB 1.227 38.898 38.000 -0.549 0.000 1.389 74 I HN 0.247 nan 8.210 nan 0.000 0.484 75 V N 7.047 126.955 119.914 -0.009 0.000 2.638 75 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 75 V C -0.381 175.897 176.094 0.307 0.000 1.052 75 V CA -0.518 61.862 62.300 0.134 0.000 0.885 75 V CB 1.595 33.466 31.823 0.079 0.000 0.999 75 V HN 0.829 nan 8.190 nan 0.000 0.424 76 A N 4.461 127.537 122.820 0.427 0.000 2.355 76 A HA 0.942 5.262 4.320 -0.000 0.000 0.317 76 A C -1.087 176.743 177.584 0.410 0.000 1.094 76 A CA -0.587 51.722 52.037 0.454 0.000 0.764 76 A CB 1.834 21.133 19.000 0.497 0.000 1.230 76 A HN 0.770 nan 8.150 nan 0.000 0.448 77 V N 2.899 123.009 119.914 0.326 0.000 2.531 77 V HA 0.290 4.410 4.120 -0.000 0.000 0.301 77 V C 0.017 175.996 176.094 -0.191 0.000 1.034 77 V CA -0.621 61.732 62.300 0.089 0.000 0.865 77 V CB 1.567 33.391 31.823 0.002 0.000 0.995 77 V HN 0.972 nan 8.190 nan 0.000 0.424 78 H N 3.934 122.490 119.070 -0.857 0.000 3.015 78 H HA 0.179 4.734 4.556 -0.000 0.000 0.268 78 H C 0.787 175.730 175.328 -0.643 0.000 1.113 78 H CA -0.052 55.143 56.048 -1.421 0.000 1.479 78 H CB 1.564 30.273 29.762 -1.756 0.000 1.493 78 H HN 0.550 nan 8.280 nan 0.000 0.486 79 V N 5.368 124.812 119.914 -0.783 0.000 2.332 79 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 79 V C 2.641 178.474 176.094 -0.435 0.000 1.055 79 V CA 2.061 64.088 62.300 -0.456 0.000 1.038 79 V CB -1.002 30.627 31.823 -0.322 0.000 0.651 79 V HN 0.844 nan 8.190 nan 0.000 0.450 80 A N 0.529 122.963 122.820 -0.644 0.000 1.930 80 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 80 A C 2.468 179.939 177.584 -0.188 0.000 1.175 80 A CA 2.294 54.115 52.037 -0.360 0.000 0.627 80 A CB -0.506 18.306 19.000 -0.313 0.000 0.815 80 A HN 0.692 nan 8.150 nan 0.000 0.443 81 S N -2.994 112.648 115.700 -0.096 0.000 2.483 81 S HA 0.403 4.873 4.470 -0.000 0.000 0.221 81 S C 1.503 176.062 174.600 -0.069 0.000 1.030 81 S CA 1.163 59.351 58.200 -0.021 0.000 0.925 81 S CB 0.041 63.258 63.200 0.029 0.000 0.795 81 S HN 1.905 nan 8.310 nan 0.000 0.511 82 G N 0.863 109.599 108.800 -0.106 0.000 2.157 82 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 82 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 82 G C -0.116 174.728 174.900 -0.093 0.000 0.979 82 G CA 0.011 45.045 45.100 -0.110 0.000 0.650 82 G HN 0.614 nan 8.290 nan 0.000 0.529 83 F N 2.143 121.944 119.950 -0.248 0.000 2.538 83 F HA 0.546 5.073 4.527 -0.000 0.000 0.371 83 F C 0.919 176.617 175.800 -0.170 0.000 1.087 83 F CA 0.015 57.857 58.000 -0.263 0.000 1.250 83 F CB 0.349 39.103 39.000 -0.409 0.000 1.110 83 F HN 0.383 nan 8.300 nan 0.000 0.570 84 I N 3.148 123.377 120.570 -0.568 0.000 2.646 84 I HA 0.587 4.757 4.170 -0.000 0.000 0.299 84 I C -1.275 174.722 176.117 -0.200 0.000 1.036 84 I CA -0.739 60.433 61.300 -0.214 0.000 1.074 84 I CB 2.164 40.101 38.000 -0.105 0.000 1.258 84 I HN 0.414 nan 8.210 nan 0.000 0.430 85 E N 4.083 124.397 120.200 0.190 0.000 2.222 85 E HA 0.769 5.118 4.350 -0.000 0.000 0.267 85 E C -1.205 175.619 176.600 0.374 0.000 0.884 85 E CA -0.963 55.625 56.400 0.313 0.000 0.764 85 E CB 2.429 32.401 29.700 0.453 0.000 1.169 85 E HN 0.894 nan 8.360 nan 0.000 0.413 86 A N 2.598 125.591 122.820 0.287 0.000 2.594 86 A HA 0.693 5.013 4.320 -0.000 0.000 0.295 86 A C -1.120 176.505 177.584 0.069 0.000 1.071 86 A CA -0.586 51.535 52.037 0.140 0.000 0.685 86 A CB 2.219 21.254 19.000 0.059 0.000 1.285 86 A HN 0.602 nan 8.150 nan 0.000 0.405 87 E N 0.453 120.585 120.200 -0.114 0.000 2.388 87 E HA 0.492 4.842 4.350 -0.000 0.000 0.280 87 E C -1.858 174.643 176.600 -0.164 0.000 1.019 87 E CA -0.595 55.742 56.400 -0.104 0.000 0.806 87 E CB 2.156 31.800 29.700 -0.093 0.000 1.246 87 E HN 0.515 nan 8.360 nan 0.000 0.443 88 V N 4.587 124.447 119.914 -0.091 0.000 2.461 88 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 88 V C 0.294 176.332 176.094 -0.094 0.000 1.047 88 V CA -0.204 62.040 62.300 -0.093 0.000 0.955 88 V CB 0.588 32.382 31.823 -0.050 0.000 0.988 88 V HN 0.448 nan 8.190 nan 0.000 0.471 89 I N 4.075 124.577 120.570 -0.113 0.000 2.493 89 I HA 0.549 4.719 4.170 -0.000 0.000 0.298 89 I C -1.507 174.574 176.117 -0.060 0.000 0.998 89 I CA -2.296 58.951 61.300 -0.088 0.000 1.137 89 I CB 2.025 39.956 38.000 -0.116 0.000 1.310 89 I HN 0.337 nan 8.210 nan 0.000 0.445 90 P HA -0.154 nan 4.420 nan 0.000 0.215 90 P C -0.202 177.083 177.300 -0.025 0.000 1.153 90 P CA 1.624 64.709 63.100 -0.025 0.000 0.853 90 P CB 0.096 31.786 31.700 -0.016 0.000 0.788 91 Q N -0.922 118.859 119.800 -0.032 0.000 2.418 91 Q HA 0.251 4.591 4.340 -0.000 0.000 0.282 91 Q C -0.688 175.280 176.000 -0.053 0.000 1.044 91 Q CA -0.697 55.087 55.803 -0.031 0.000 0.813 91 Q CB 1.348 30.072 28.738 -0.022 0.000 1.428 91 Q HN -0.046 nan 8.270 nan 0.000 0.402 92 E N 1.469 121.638 120.200 -0.053 0.000 2.705 92 E HA 0.072 4.422 4.350 -0.000 0.000 0.272 92 E C -0.354 176.182 176.600 -0.107 0.000 1.528 92 E CA -0.047 56.297 56.400 -0.093 0.000 1.750 92 E CB -0.049 29.616 29.700 -0.059 0.000 1.439 92 E HN 0.583 nan 8.360 nan 0.000 0.449 93 S N -1.803 113.847 115.700 -0.083 0.000 2.652 93 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 93 S C 1.427 175.982 174.600 -0.075 0.000 1.243 93 S CA -0.451 57.708 58.200 -0.068 0.000 0.999 93 S CB 1.670 64.847 63.200 -0.039 0.000 0.973 93 S HN 0.211 nan 8.310 nan 0.000 0.544 94 G N 0.796 109.564 108.800 -0.052 0.000 2.440 94 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 94 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 94 G C 1.435 176.339 174.900 0.007 0.000 1.154 94 G CA 0.920 46.005 45.100 -0.024 0.000 0.767 94 G HN 0.838 nan 8.290 nan 0.000 0.552 95 R N -0.370 120.133 120.500 0.004 0.000 2.073 95 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 95 R C 2.645 178.963 176.300 0.030 0.000 1.134 95 R CA 1.521 57.631 56.100 0.017 0.000 0.952 95 R CB -0.257 30.047 30.300 0.006 0.000 0.850 95 R HN 0.223 nan 8.270 nan 0.000 0.433 96 Q N -0.114 119.694 119.800 0.014 0.000 2.124 96 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 96 Q C 2.066 178.110 176.000 0.073 0.000 0.977 96 Q CA 2.130 57.948 55.803 0.025 0.000 0.850 96 Q CB -0.373 28.355 28.738 -0.017 0.000 0.901 96 Q HN 0.431 nan 8.270 nan 0.000 0.429 97 T N 1.377 115.966 114.554 0.058 0.000 2.674 97 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 97 T C 1.908 176.735 174.700 0.212 0.000 1.039 97 T CA 1.592 63.783 62.100 0.151 0.000 1.150 97 T CB -0.378 68.533 68.868 0.071 0.000 0.864 97 T HN 0.425 nan 8.240 nan 0.000 0.427 98 A N 1.460 124.364 122.820 0.140 0.000 1.917 98 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 98 A C 2.226 179.874 177.584 0.108 0.000 1.182 98 A CA 1.335 53.446 52.037 0.123 0.000 0.633 98 A CB -0.897 18.156 19.000 0.088 0.000 0.819 98 A HN 0.326 nan 8.150 nan 0.000 0.448 99 L N -1.893 119.393 121.223 0.105 0.000 2.046 99 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 99 L C 2.279 179.237 176.870 0.148 0.000 1.077 99 L CA 1.756 56.654 54.840 0.096 0.000 0.747 99 L CB -1.401 40.709 42.059 0.084 0.000 0.896 99 L HN 0.511 nan 8.230 nan 0.000 0.432 100 F N -0.549 119.424 119.950 0.037 0.000 2.134 100 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 100 F C 2.412 178.238 175.800 0.043 0.000 1.097 100 F CA 1.299 59.328 58.000 0.048 0.000 1.264 100 F CB -0.396 38.646 39.000 0.069 0.000 1.001 100 F HN -0.012 nan 8.300 nan 0.000 0.479 101 L N -0.356 120.876 121.223 0.015 0.000 2.012 101 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 101 L C 2.474 179.277 176.870 -0.112 0.000 1.073 101 L CA 1.552 56.335 54.840 -0.094 0.000 0.748 101 L CB -0.600 41.486 42.059 0.044 0.000 0.891 101 L HN 0.239 nan 8.230 nan 0.000 0.431 102 L N -0.353 120.851 121.223 -0.032 0.000 2.042 102 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 102 L C 2.658 179.487 176.870 -0.067 0.000 1.076 102 L CA 1.504 56.331 54.840 -0.022 0.000 0.749 102 L CB -0.390 41.663 42.059 -0.009 0.000 0.893 102 L HN 0.279 nan 8.230 nan 0.000 0.432 103 K N -0.376 119.966 120.400 -0.096 0.000 2.002 103 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 103 K C 2.013 178.497 176.600 -0.192 0.000 1.048 103 K CA 1.242 57.461 56.287 -0.115 0.000 0.930 103 K CB -0.352 32.104 32.500 -0.072 0.000 0.714 103 K HN 0.039 nan 8.250 nan 0.000 0.438 104 L N 1.077 122.109 121.223 -0.319 0.000 2.013 104 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 104 L C 2.239 178.963 176.870 -0.243 0.000 1.073 104 L CA 1.980 56.620 54.840 -0.332 0.000 0.753 104 L CB -0.678 41.050 42.059 -0.551 0.000 0.890 104 L HN 0.205 nan 8.230 nan 0.000 0.432 105 A N -1.749 120.950 122.820 -0.201 0.000 2.121 105 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 105 A C 2.354 179.878 177.584 -0.101 0.000 1.154 105 A CA 1.364 53.325 52.037 -0.126 0.000 0.679 105 A CB -0.783 18.184 19.000 -0.055 0.000 0.795 105 A HN 0.591 nan 8.150 nan 0.000 0.458 106 S N -1.325 114.303 115.700 -0.119 0.000 2.561 106 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 106 S C 1.688 176.162 174.600 -0.211 0.000 0.977 106 S CA 0.751 58.883 58.200 -0.113 0.000 0.926 106 S CB -0.086 63.063 63.200 -0.085 0.000 0.769 106 S HN 0.626 nan 8.310 nan 0.000 0.533 107 R N -1.278 119.015 120.500 -0.346 0.000 2.215 107 R HA 0.334 4.674 4.340 -0.000 0.000 0.190 107 R C -0.476 175.422 176.300 -0.671 0.000 0.968 107 R CA 0.152 55.859 56.100 -0.656 0.000 1.122 107 R CB 0.324 29.965 30.300 -1.098 0.000 1.151 107 R HN 0.406 nan 8.270 nan 0.000 0.582 108 W N 1.765 122.980 121.300 -0.141 0.000 2.639 108 W HA 0.386 5.046 4.660 -0.000 0.000 0.347 108 W C -2.183 174.283 176.519 -0.089 0.000 1.067 108 W CA -2.473 54.806 57.345 -0.110 0.000 1.218 108 W CB 0.685 30.064 29.460 -0.136 0.000 1.393 108 W HN -0.175 nan 8.180 nan 0.000 0.557 109 P HA 0.134 nan 4.420 nan 0.000 0.252 109 P C -0.240 177.183 177.300 0.206 0.000 1.727 109 P CA 0.277 63.475 63.100 0.162 0.000 1.134 109 P CB -0.112 31.676 31.700 0.147 0.000 1.876 110 I N 2.025 122.651 120.570 0.093 0.000 2.416 110 I HA 0.031 4.201 4.170 -0.000 0.000 0.288 110 I C 1.179 177.352 176.117 0.094 0.000 1.051 110 I CA 0.479 61.822 61.300 0.072 0.000 1.375 110 I CB 1.171 39.078 38.000 -0.155 0.000 1.407 110 I HN 0.195 nan 8.210 nan 0.000 0.516 111 T N 3.875 118.529 114.554 0.167 0.000 3.038 111 T HA 0.020 4.370 4.350 -0.000 0.000 0.244 111 T C -0.200 174.606 174.700 0.177 0.000 1.016 111 T CA 0.533 62.713 62.100 0.133 0.000 1.098 111 T CB 0.034 68.981 68.868 0.132 0.000 0.954 111 T HN 0.609 nan 8.240 nan 0.000 0.469 112 H N 0.325 119.451 119.070 0.094 0.000 2.877 112 H HA 0.617 5.173 4.556 -0.000 0.000 0.347 112 H C -1.645 173.738 175.328 0.091 0.000 1.042 112 H CA -0.800 55.287 56.048 0.065 0.000 1.276 112 H CB 0.669 30.458 29.762 0.045 0.000 1.681 112 H HN 0.060 nan 8.280 nan 0.000 0.521 113 L N 5.187 126.152 121.223 -0.431 0.000 2.322 113 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 113 L C -1.110 175.407 176.870 -0.587 0.000 1.014 113 L CA -0.891 53.719 54.840 -0.383 0.000 0.815 113 L CB 1.034 42.975 42.059 -0.197 0.000 1.247 113 L HN 0.888 nan 8.230 nan 0.000 0.421 114 H N 2.579 121.337 119.070 -0.521 0.000 2.609 114 H HA 0.597 5.153 4.556 0.000 0.000 0.344 114 H C -0.825 174.296 175.328 -0.344 0.000 1.040 114 H CA -0.193 55.598 56.048 -0.428 0.000 1.216 114 H CB 1.604 31.209 29.762 -0.262 0.000 1.529 114 H HN 0.669 nan 8.280 nan 0.000 0.519 115 T N 1.272 115.311 114.554 -0.859 0.000 2.812 115 T HA 0.350 4.700 4.350 -0.000 0.000 0.294 115 T C -0.328 174.139 174.700 -0.388 0.000 1.159 115 T CA -0.948 60.768 62.100 -0.641 0.000 1.008 115 T CB 1.419 69.758 68.868 -0.881 0.000 1.289 115 T HN 0.593 nan 8.240 nan 0.000 0.514 116 D N 0.350 120.681 120.400 -0.117 0.000 2.356 116 D HA 0.160 4.800 4.640 -0.000 0.000 0.258 116 D C 0.315 176.775 176.300 0.267 0.000 1.279 116 D CA -0.524 53.536 54.000 0.100 0.000 1.016 116 D CB -0.108 40.781 40.800 0.148 0.000 1.107 116 D HN 0.574 nan 8.370 nan 0.000 0.544 117 N N -1.765 117.060 118.700 0.209 0.000 2.314 117 N HA 0.241 4.981 4.740 -0.000 0.000 0.200 117 N C 0.351 175.944 175.510 0.137 0.000 1.135 117 N CA 0.045 53.179 53.050 0.140 0.000 0.835 117 N CB 0.456 38.966 38.487 0.038 0.000 0.989 117 N HN 0.561 nan 8.380 nan 0.000 0.478 118 G N 0.292 109.237 108.800 0.242 0.000 2.257 118 G HA2 0.087 4.047 3.960 -0.000 0.000 0.235 118 G HA3 0.087 4.047 3.960 -0.000 0.000 0.235 118 G C 1.208 176.134 174.900 0.045 0.000 1.225 118 G CA 0.175 45.353 45.100 0.131 0.000 0.878 118 G HN 0.285 nan 8.290 nan 0.000 0.505 119 A N 3.050 125.859 122.820 -0.018 0.000 1.927 119 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 119 A C 2.415 179.968 177.584 -0.052 0.000 1.185 119 A CA 2.167 54.183 52.037 -0.035 0.000 0.639 119 A CB -0.435 18.542 19.000 -0.039 0.000 0.820 119 A HN 0.874 nan 8.150 nan 0.000 0.451 120 N N -0.583 118.032 118.700 -0.143 0.000 2.120 120 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 120 N C 1.321 176.773 175.510 -0.098 0.000 1.024 120 N CA 1.847 54.777 53.050 -0.201 0.000 0.852 120 N CB -0.856 37.390 38.487 -0.402 0.000 1.003 120 N HN 0.411 nan 8.380 nan 0.000 0.424 121 F N 1.531 121.544 119.950 0.104 0.000 2.367 121 F HA 0.059 4.586 4.527 0.000 0.000 0.298 121 F C 2.245 178.195 175.800 0.251 0.000 1.094 121 F CA 1.276 59.387 58.000 0.185 0.000 1.409 121 F CB -0.944 38.189 39.000 0.222 0.000 1.064 121 F HN 0.216 nan 8.300 nan 0.000 0.528 122 T N -2.682 112.021 114.554 0.249 0.000 3.163 122 T HA 0.161 4.511 4.350 -0.000 0.000 0.252 122 T C 0.783 175.509 174.700 0.042 0.000 1.056 122 T CA 0.079 62.196 62.100 0.028 0.000 0.947 122 T CB -0.880 67.840 68.868 -0.246 0.000 1.016 122 T HN 0.120 nan 8.240 nan 0.000 0.554 123 S N 0.508 116.259 115.700 0.084 0.000 2.589 123 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 123 S C 1.241 175.880 174.600 0.065 0.000 1.342 123 S CA -0.441 57.788 58.200 0.048 0.000 1.005 123 S CB 1.188 64.408 63.200 0.034 0.000 0.909 123 S HN 0.186 nan 8.310 nan 0.000 0.555 124 Q N 0.412 120.236 119.800 0.040 0.000 2.123 124 Q HA 0.001 4.341 4.340 -0.000 0.000 0.199 124 Q C 2.079 178.113 176.000 0.058 0.000 0.966 124 Q CA 1.958 57.785 55.803 0.040 0.000 0.845 124 Q CB -0.360 28.387 28.738 0.014 0.000 0.907 124 Q HN 0.944 nan 8.270 nan 0.000 0.439 125 E N -1.236 118.996 120.200 0.054 0.000 2.106 125 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 125 E C 1.681 178.341 176.600 0.100 0.000 0.984 125 E CA 1.007 57.444 56.400 0.063 0.000 0.806 125 E CB 0.172 29.897 29.700 0.042 0.000 0.750 125 E HN 0.197 nan 8.360 nan 0.000 0.458 126 V N 1.441 121.427 119.914 0.120 0.000 2.358 126 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 126 V C 2.463 178.669 176.094 0.187 0.000 1.047 126 V CA 1.821 64.219 62.300 0.165 0.000 1.035 126 V CB -0.462 31.488 31.823 0.212 0.000 0.658 126 V HN 0.260 nan 8.190 nan 0.000 0.452 127 K N -0.791 119.717 120.400 0.180 0.000 2.103 127 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 127 K C 2.225 178.964 176.600 0.232 0.000 1.048 127 K CA 1.565 57.970 56.287 0.196 0.000 0.930 127 K CB -0.116 32.473 32.500 0.148 0.000 0.716 127 K HN 0.263 nan 8.250 nan 0.000 0.444 128 M N 0.345 120.067 119.600 0.204 0.000 2.099 128 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 128 M C 2.303 178.836 176.300 0.390 0.000 1.067 128 M CA 1.057 56.526 55.300 0.281 0.000 1.124 128 M CB -0.720 31.983 32.600 0.172 0.000 1.353 128 M HN -0.031 nan 8.290 nan 0.000 0.410 129 V N 0.690 120.761 119.914 0.261 0.000 2.287 129 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 129 V C 2.684 178.943 176.094 0.275 0.000 1.053 129 V CA 2.002 64.451 62.300 0.248 0.000 1.027 129 V CB -1.344 30.572 31.823 0.153 0.000 0.646 129 V HN 0.512 nan 8.190 nan 0.000 0.447 130 A N -0.962 122.001 122.820 0.237 0.000 1.908 130 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 130 A C 1.971 179.688 177.584 0.222 0.000 1.181 130 A CA 2.228 54.383 52.037 0.195 0.000 0.627 130 A CB -0.978 18.133 19.000 0.185 0.000 0.818 130 A HN 0.788 nan 8.150 nan 0.000 0.445 131 W N -1.033 120.346 121.300 0.133 0.000 2.381 131 W HA -0.145 4.515 4.660 0.000 0.000 0.301 131 W C 2.004 178.604 176.519 0.136 0.000 1.205 131 W CA 1.666 59.082 57.345 0.118 0.000 1.285 131 W CB -0.537 28.994 29.460 0.119 0.000 1.133 131 W HN 0.464 nan 8.180 nan 0.000 0.521 132 W N 0.884 122.119 121.300 -0.108 0.000 2.381 132 W HA -0.157 4.503 4.660 -0.000 0.000 0.301 132 W C 2.096 178.404 176.519 -0.352 0.000 1.205 132 W CA 2.268 59.355 57.345 -0.430 0.000 1.285 132 W CB -0.474 28.960 29.460 -0.043 0.000 1.133 132 W HN -0.206 nan 8.180 nan 0.000 0.521 133 I N 0.522 121.067 120.570 -0.041 0.000 2.439 133 I HA 0.044 4.214 4.170 -0.000 0.000 0.251 133 I C 1.607 177.563 176.117 -0.269 0.000 1.139 133 I CA 1.938 63.127 61.300 -0.185 0.000 1.438 133 I CB -1.685 36.338 38.000 0.037 0.000 1.085 133 I HN 0.262 nan 8.210 nan 0.000 0.427 134 G N 2.300 110.976 108.800 -0.206 0.000 2.600 134 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.251 134 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.251 134 G C -0.287 174.580 174.900 -0.055 0.000 1.142 134 G CA -0.428 44.569 45.100 -0.172 0.000 0.994 134 G HN 0.273 nan 8.290 nan 0.000 0.511 135 I N 0.187 120.761 120.570 0.007 0.000 2.433 135 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 135 I C 0.467 176.634 176.117 0.082 0.000 1.001 135 I CA -0.849 60.479 61.300 0.045 0.000 1.119 135 I CB 1.927 39.949 38.000 0.037 0.000 1.289 135 I HN 0.241 nan 8.210 nan 0.000 0.438 136 E N 6.080 126.348 120.200 0.113 0.000 2.283 136 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 136 E C -1.051 175.634 176.600 0.142 0.000 1.027 136 E CA -0.463 56.025 56.400 0.146 0.000 0.843 136 E CB 1.028 30.823 29.700 0.159 0.000 1.062 136 E HN 0.523 nan 8.360 nan 0.000 0.401 137 Q N 1.546 121.389 119.800 0.070 0.000 2.306 137 Q HA 0.412 4.752 4.340 -0.000 0.000 0.265 137 Q C -0.923 174.960 176.000 -0.194 0.000 1.022 137 Q CA -0.832 54.878 55.803 -0.155 0.000 0.853 137 Q CB 2.090 30.723 28.738 -0.176 0.000 1.327 137 Q HN 0.552 nan 8.270 nan 0.000 0.449 138 S N 0.779 116.214 115.700 -0.442 0.000 2.569 138 S HA 0.816 5.286 4.470 -0.000 0.000 0.280 138 S C -1.149 173.013 174.600 -0.730 0.000 1.111 138 S CA -0.724 57.340 58.200 -0.227 0.000 0.887 138 S CB 1.044 64.445 63.200 0.335 0.000 1.095 138 S HN 0.425 nan 8.310 nan 0.000 0.476 139 F N 0.293 120.253 119.950 0.016 0.000 2.576 139 F HA 0.810 5.337 4.527 0.000 0.000 0.313 139 F C 1.153 176.946 175.800 -0.013 0.000 1.078 139 F CA 0.309 58.224 58.000 -0.142 0.000 0.921 139 F CB 1.906 40.885 39.000 -0.036 0.000 1.232 139 F HN 1.184 nan 8.300 nan 0.000 0.459 140 G N 0.614 109.477 108.800 0.104 0.000 2.650 140 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.264 140 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.264 140 G C -1.002 174.072 174.900 0.289 0.000 1.263 140 G CA -0.370 44.839 45.100 0.180 0.000 0.960 140 G HN 0.762 nan 8.290 nan 0.000 0.548 141 V N 3.733 123.805 119.914 0.262 0.000 2.432 141 V HA 0.521 4.641 4.120 -0.000 0.000 0.275 141 V C -1.596 174.610 176.094 0.187 0.000 1.043 141 V CA -0.878 61.544 62.300 0.203 0.000 0.925 141 V CB 1.180 33.072 31.823 0.114 0.000 0.985 141 V HN 0.580 nan 8.190 nan 0.000 0.466 142 P HA 0.083 nan 4.420 nan 0.000 0.272 142 P C 0.259 177.546 177.300 -0.023 0.000 1.223 142 P CA -0.178 62.771 63.100 -0.252 0.000 0.784 142 P CB 0.497 31.946 31.700 -0.418 0.000 0.923 143 Y N 1.670 121.915 120.300 -0.091 0.000 2.274 143 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 143 Y C 0.793 176.656 175.900 -0.062 0.000 1.145 143 Y CA 1.241 59.310 58.100 -0.052 0.000 1.203 143 Y CB -0.210 38.219 38.460 -0.052 0.000 0.984 143 Y HN 0.277 nan 8.280 nan 0.000 0.533 144 N N 0.913 119.567 118.700 -0.078 0.000 2.420 144 N HA 0.144 4.884 4.740 -0.000 0.000 0.249 144 N C -2.166 173.266 175.510 -0.129 0.000 1.033 144 N CA -2.365 50.605 53.050 -0.134 0.000 0.944 144 N CB 1.347 39.792 38.487 -0.071 0.000 1.113 144 N HN -0.030 nan 8.380 nan 0.000 0.502 145 P HA -0.174 nan 4.420 nan 0.000 0.213 145 P C -0.230 177.026 177.300 -0.073 0.000 1.170 145 P CA 1.413 64.453 63.100 -0.100 0.000 0.902 145 P CB -0.028 31.611 31.700 -0.103 0.000 0.789 146 Q N -0.562 119.195 119.800 -0.071 0.000 2.474 146 Q HA 0.162 4.502 4.340 -0.000 0.000 0.256 146 Q C 0.780 176.739 176.000 -0.069 0.000 1.048 146 Q CA 0.676 56.443 55.803 -0.060 0.000 0.922 146 Q CB 0.083 28.786 28.738 -0.058 0.000 1.288 146 Q HN 0.154 nan 8.270 nan 0.000 0.484 147 S N -0.460 115.202 115.700 -0.063 0.000 2.765 147 S HA -0.242 4.228 4.470 -0.000 0.000 0.266 147 S C -0.151 174.408 174.600 -0.069 0.000 1.302 147 S CA 1.274 59.429 58.200 -0.076 0.000 1.274 147 S CB -1.340 61.801 63.200 -0.098 0.000 1.559 147 S HN 0.974 nan 8.310 nan 0.000 0.658 148 Q N 1.443 121.214 119.800 -0.048 0.000 2.296 148 Q HA 0.559 4.899 4.340 -0.000 0.000 0.257 148 Q C 1.054 177.061 176.000 0.011 0.000 0.942 148 Q CA 1.056 56.850 55.803 -0.016 0.000 0.939 148 Q CB 0.613 29.344 28.738 -0.012 0.000 1.198 148 Q HN 1.595 nan 8.270 nan 0.000 0.429 149 G N 2.429 111.252 108.800 0.039 0.000 2.131 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.223 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.223 149 G C 0.417 175.345 174.900 0.045 0.000 0.990 149 G CA 0.108 45.236 45.100 0.048 0.000 0.671 149 G HN 0.577 nan 8.290 nan 0.000 0.521 150 V N 0.451 120.385 119.914 0.033 0.000 2.283 150 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 150 V C 2.963 179.088 176.094 0.052 0.000 1.039 150 V CA 2.387 64.703 62.300 0.028 0.000 1.016 150 V CB -0.626 31.188 31.823 -0.014 0.000 0.650 150 V HN 0.497 nan 8.190 nan 0.000 0.449 151 V N -0.024 119.923 119.914 0.054 0.000 2.287 151 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 151 V C 2.376 178.518 176.094 0.080 0.000 1.053 151 V CA 2.194 64.534 62.300 0.066 0.000 1.027 151 V CB -1.085 30.775 31.823 0.061 0.000 0.646 151 V HN 0.510 nan 8.190 nan 0.000 0.447 152 E N 1.144 121.396 120.200 0.087 0.000 2.058 152 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 152 E C 2.323 179.022 176.600 0.165 0.000 0.997 152 E CA 1.654 58.122 56.400 0.112 0.000 0.801 152 E CB -0.742 29.026 29.700 0.112 0.000 0.746 152 E HN 0.607 nan 8.360 nan 0.000 0.450 153 A N 0.791 123.685 122.820 0.123 0.000 1.883 153 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 153 A C 2.108 179.768 177.584 0.127 0.000 1.186 153 A CA 1.681 53.776 52.037 0.097 0.000 0.624 153 A CB -0.436 18.628 19.000 0.106 0.000 0.822 153 A HN 0.130 nan 8.150 nan 0.000 0.444 154 M N 0.242 119.952 119.600 0.183 0.000 2.106 154 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 154 M C 1.746 178.114 176.300 0.112 0.000 1.068 154 M CA 1.405 56.822 55.300 0.195 0.000 1.100 154 M CB -1.776 30.890 32.600 0.110 0.000 1.351 154 M HN 0.432 nan 8.290 nan 0.000 0.404 155 N N -0.032 118.700 118.700 0.053 0.000 2.091 155 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 155 N C 1.632 177.068 175.510 -0.123 0.000 1.021 155 N CA 1.321 54.345 53.050 -0.045 0.000 0.862 155 N CB -0.648 37.782 38.487 -0.094 0.000 1.018 155 N HN 0.539 nan 8.380 nan 0.000 0.429 156 H N -0.223 118.795 119.070 -0.086 0.000 2.326 156 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 156 H C 1.806 177.055 175.328 -0.132 0.000 1.081 156 H CA 1.097 57.058 56.048 -0.144 0.000 1.334 156 H CB -0.251 29.366 29.762 -0.242 0.000 1.385 156 H HN 0.418 nan 8.280 nan 0.000 0.504 157 H N 0.457 119.599 119.070 0.119 0.000 2.352 157 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 157 H C 2.522 177.864 175.328 0.024 0.000 1.097 157 H CA 1.024 57.104 56.048 0.053 0.000 1.311 157 H CB -0.533 29.246 29.762 0.028 0.000 1.377 157 H HN 0.192 nan 8.280 nan 0.000 0.504 158 L N 1.513 122.811 121.223 0.124 0.000 2.012 158 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 158 L C 2.183 179.072 176.870 0.032 0.000 1.073 158 L CA 1.804 56.679 54.840 0.057 0.000 0.748 158 L CB -0.417 41.659 42.059 0.029 0.000 0.891 158 L HN 0.010 nan 8.230 nan 0.000 0.431 159 K N -0.725 119.679 120.400 0.006 0.000 2.057 159 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 159 K C 1.872 178.481 176.600 0.015 0.000 1.050 159 K CA 1.388 57.671 56.287 -0.007 0.000 0.935 159 K CB -0.248 32.224 32.500 -0.047 0.000 0.715 159 K HN 0.366 nan 8.250 nan 0.000 0.439 160 N N 1.014 119.735 118.700 0.035 0.000 2.104 160 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 160 N C 1.813 177.334 175.510 0.018 0.000 1.024 160 N CA 1.218 54.289 53.050 0.036 0.000 0.853 160 N CB -0.259 38.268 38.487 0.067 0.000 1.008 160 N HN 0.157 nan 8.380 nan 0.000 0.424 161 Q N 0.808 120.629 119.800 0.035 0.000 2.079 161 Q HA 0.063 4.403 4.340 -0.000 0.000 0.200 161 Q C 1.910 177.922 176.000 0.019 0.000 0.974 161 Q CA 0.916 56.734 55.803 0.025 0.000 0.840 161 Q CB -0.262 28.505 28.738 0.048 0.000 0.898 161 Q HN 0.295 nan 8.270 nan 0.000 0.430 162 I N 0.214 120.798 120.570 0.024 0.000 2.194 162 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 162 I C 2.309 178.432 176.117 0.011 0.000 1.093 162 I CA 1.681 62.995 61.300 0.023 0.000 1.355 162 I CB -1.455 36.554 38.000 0.016 0.000 1.046 162 I HN 0.304 nan 8.210 nan 0.000 0.413 163 S N 1.199 116.898 115.700 -0.002 0.000 2.359 163 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 163 S C 2.154 176.732 174.600 -0.037 0.000 1.035 163 S CA 1.285 59.478 58.200 -0.012 0.000 1.018 163 S CB -0.168 63.025 63.200 -0.011 0.000 0.876 163 S HN 0.411 nan 8.310 nan 0.000 0.448 164 R N 0.784 121.231 120.500 -0.089 0.000 2.193 164 R HA 0.074 4.414 4.340 -0.000 0.000 0.229 164 R C 2.004 178.246 176.300 -0.096 0.000 1.110 164 R CA 1.529 57.496 56.100 -0.222 0.000 0.988 164 R CB -0.443 29.560 30.300 -0.495 0.000 0.871 164 R HN 0.737 nan 8.270 nan 0.000 0.458 165 I N -2.988 117.587 120.570 0.008 0.000 4.050 165 I HA 0.261 4.431 4.170 -0.000 0.000 0.327 165 I C 1.545 177.696 176.117 0.057 0.000 1.473 165 I CA -0.328 61.022 61.300 0.084 0.000 1.124 165 I CB 0.395 38.469 38.000 0.123 0.000 1.129 165 I HN -0.217 nan 8.210 nan 0.000 0.428 166 R N 2.890 123.411 120.500 0.034 0.000 2.119 166 R HA -0.209 4.131 4.340 -0.000 0.000 0.246 166 R C 1.479 177.797 176.300 0.030 0.000 1.146 166 R CA 2.544 58.661 56.100 0.028 0.000 0.962 166 R CB -0.498 29.813 30.300 0.018 0.000 0.863 166 R HN 0.577 nan 8.270 nan 0.000 0.442 167 E N -0.030 120.190 120.200 0.033 0.000 2.511 167 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 167 E C 1.242 177.858 176.600 0.027 0.000 1.066 167 E CA 0.547 56.964 56.400 0.028 0.000 0.871 167 E CB -0.075 29.643 29.700 0.030 0.000 0.863 167 E HN 0.508 nan 8.360 nan 0.000 0.520 168 Q N -0.004 119.816 119.800 0.032 0.000 2.425 168 Q HA 0.345 4.685 4.340 -0.000 0.000 0.204 168 Q C 0.026 176.040 176.000 0.023 0.000 0.933 168 Q CA 0.465 56.284 55.803 0.026 0.000 0.939 168 Q CB 0.630 29.387 28.738 0.032 0.000 1.044 168 Q HN 0.240 nan 8.270 nan 0.000 0.513 169 A N -0.175 122.660 122.820 0.025 0.000 2.604 169 A HA 0.392 4.712 4.320 -0.000 0.000 0.295 169 A C -0.539 177.056 177.584 0.019 0.000 1.067 169 A CA -0.787 51.263 52.037 0.022 0.000 0.683 169 A CB 0.987 20.003 19.000 0.027 0.000 1.281 169 A HN -0.071 nan 8.150 nan 0.000 0.407 170 N N 0.493 119.202 118.700 0.016 0.000 2.124 170 N HA -0.002 4.738 4.740 -0.000 0.000 0.189 170 N C 1.036 176.554 175.510 0.013 0.000 1.050 170 N CA 1.983 55.041 53.050 0.013 0.000 0.848 170 N CB -0.783 37.710 38.487 0.011 0.000 1.027 170 N HN 0.918 nan 8.380 nan 0.000 0.435 171 T N 0.033 114.595 114.554 0.013 0.000 2.903 171 T HA 0.173 4.523 4.350 -0.000 0.000 0.314 171 T C 1.726 176.434 174.700 0.013 0.000 1.078 171 T CA -0.283 61.824 62.100 0.012 0.000 1.114 171 T CB 0.843 69.718 68.868 0.011 0.000 0.987 171 T HN 0.032 nan 8.240 nan 0.000 0.548 172 I N 0.829 121.405 120.570 0.009 0.000 2.500 172 I HA -0.098 4.072 4.170 -0.000 0.000 0.252 172 I C 2.462 178.584 176.117 0.008 0.000 1.142 172 I CA 1.024 62.329 61.300 0.008 0.000 1.451 172 I CB -0.386 37.615 38.000 0.002 0.000 1.093 172 I HN 0.731 nan 8.210 nan 0.000 0.430 173 E N 0.608 120.812 120.200 0.006 0.000 2.086 173 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 173 E C 2.058 178.670 176.600 0.020 0.000 1.012 173 E CA 2.212 58.617 56.400 0.008 0.000 0.812 173 E CB -0.432 29.273 29.700 0.008 0.000 0.743 173 E HN 0.367 nan 8.360 nan 0.000 0.453 174 T N 0.276 114.844 114.554 0.023 0.000 2.732 174 T HA -0.077 4.273 4.350 -0.000 0.000 0.261 174 T C 1.859 176.583 174.700 0.041 0.000 1.040 174 T CA 0.835 62.954 62.100 0.032 0.000 1.145 174 T CB -0.276 68.609 68.868 0.027 0.000 0.866 174 T HN 0.020 nan 8.240 nan 0.000 0.427 175 I N 1.191 121.783 120.570 0.036 0.000 2.361 175 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 175 I C 2.241 178.388 176.117 0.051 0.000 1.133 175 I CA 0.799 62.125 61.300 0.044 0.000 1.413 175 I CB -0.323 37.698 38.000 0.035 0.000 1.073 175 I HN 0.029 nan 8.210 nan 0.000 0.424 176 V N 0.382 120.319 119.914 0.039 0.000 2.261 176 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 176 V C 2.443 178.575 176.094 0.063 0.000 1.047 176 V CA 2.154 64.477 62.300 0.038 0.000 1.015 176 V CB -0.632 31.200 31.823 0.016 0.000 0.642 176 V HN 0.368 nan 8.190 nan 0.000 0.446 177 L N -1.192 120.074 121.223 0.071 0.000 2.079 177 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 177 L C 2.522 179.469 176.870 0.129 0.000 1.081 177 L CA 1.792 56.691 54.840 0.098 0.000 0.752 177 L CB -0.531 41.581 42.059 0.089 0.000 0.896 177 L HN 0.337 nan 8.230 nan 0.000 0.433 178 M N -0.692 118.979 119.600 0.117 0.000 2.132 178 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 178 M C 2.543 178.960 176.300 0.196 0.000 1.065 178 M CA 1.785 57.179 55.300 0.157 0.000 1.122 178 M CB -0.470 32.206 32.600 0.127 0.000 1.365 178 M HN 0.304 nan 8.290 nan 0.000 0.411 179 A N -0.070 122.831 122.820 0.136 0.000 1.902 179 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 179 A C 2.247 179.889 177.584 0.097 0.000 1.181 179 A CA 1.583 53.688 52.037 0.113 0.000 0.623 179 A CB -1.017 18.027 19.000 0.073 0.000 0.818 179 A HN 0.286 nan 8.150 nan 0.000 0.443 180 V N -0.295 119.673 119.914 0.089 0.000 2.287 180 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 180 V C 2.476 178.605 176.094 0.059 0.000 1.053 180 V CA 2.615 64.940 62.300 0.041 0.000 1.027 180 V CB -1.093 30.762 31.823 0.054 0.000 0.646 180 V HN 0.867 nan 8.190 nan 0.000 0.447 181 H N -0.406 118.719 119.070 0.091 0.000 2.319 181 H HA -0.237 4.319 4.556 -0.000 0.000 0.297 181 H C 2.266 177.682 175.328 0.146 0.000 1.097 181 H CA 2.598 58.754 56.048 0.179 0.000 1.285 181 H CB -0.551 29.306 29.762 0.159 0.000 1.368 181 H HN 0.454 nan 8.280 nan 0.000 0.495 182 C N 0.248 119.607 119.300 0.097 0.000 2.413 182 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 182 C C 2.906 177.868 174.990 -0.047 0.000 1.236 182 C CA 1.330 60.369 59.018 0.035 0.000 1.735 182 C CB -1.002 26.834 27.740 0.159 0.000 2.031 182 C HN 0.649 nan 8.230 nan 0.000 0.474 183 M N 0.744 120.309 119.600 -0.058 0.000 2.229 183 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 183 M C 1.700 177.874 176.300 -0.210 0.000 1.063 183 M CA 1.402 56.636 55.300 -0.110 0.000 1.114 183 M CB -0.542 31.997 32.600 -0.101 0.000 1.387 183 M HN 0.432 nan 8.290 nan 0.000 0.420 184 N N -0.424 118.086 118.700 -0.317 0.000 2.376 184 N HA 0.016 4.756 4.740 -0.000 0.000 0.177 184 N C 1.040 176.187 175.510 -0.605 0.000 1.024 184 N CA 1.162 53.892 53.050 -0.533 0.000 0.893 184 N CB 0.134 38.152 38.487 -0.782 0.000 0.980 184 N HN 0.262 nan 8.380 nan 0.000 0.439 185 F N 0.137 119.938 119.950 -0.247 0.000 2.752 185 F HA 0.307 4.834 4.527 -0.000 0.000 0.310 185 F C 1.452 177.117 175.800 -0.224 0.000 1.097 185 F CA 0.152 57.994 58.000 -0.264 0.000 1.238 185 F CB 0.653 39.373 39.000 -0.467 0.000 1.061 185 F HN -0.192 nan 8.300 nan 0.000 0.591 186 K N 0.252 120.621 120.400 -0.051 0.000 2.402 186 K HA 0.280 4.600 4.320 -0.000 0.000 0.203 186 K C 0.225 176.831 176.600 0.011 0.000 1.077 186 K CA 0.052 56.329 56.287 -0.016 0.000 1.051 186 K CB 0.672 33.167 32.500 -0.010 0.000 0.907 186 K HN 0.125 nan 8.250 nan 0.000 0.554 187 R N 1.661 122.145 120.500 -0.027 0.000 2.254 187 R HA 0.288 4.628 4.340 -0.000 0.000 0.318 187 R C -0.083 176.191 176.300 -0.043 0.000 1.031 187 R CA -0.212 55.871 56.100 -0.028 0.000 0.905 187 R CB 1.252 31.515 30.300 -0.063 0.000 1.050 187 R HN -0.051 nan 8.270 nan 0.000 0.456 188 R N 1.502 121.987 120.500 -0.026 0.000 2.621 188 R HA 0.598 4.938 4.340 -0.000 0.000 0.292 188 R C -0.649 175.627 176.300 -0.041 0.000 0.969 188 R CA -0.295 55.776 56.100 -0.050 0.000 0.887 188 R CB 1.854 32.120 30.300 -0.056 0.000 1.180 188 R HN 0.842 nan 8.270 nan 0.000 0.450 189 G N 1.112 109.878 108.800 -0.057 0.000 2.452 189 G HA2 0.402 4.362 3.960 -0.000 0.000 0.224 189 G HA3 0.402 4.362 3.960 -0.000 0.000 0.224 189 G C -0.148 174.720 174.900 -0.054 0.000 1.208 189 G CA 0.049 45.122 45.100 -0.045 0.000 0.946 189 G HN 1.122 nan 8.290 nan 0.000 0.481 190 G N -0.965 107.805 108.800 -0.049 0.000 2.645 190 G HA2 0.114 4.074 3.960 -0.000 0.000 0.239 190 G HA3 0.114 4.074 3.960 -0.000 0.000 0.239 190 G C 1.049 175.924 174.900 -0.042 0.000 1.331 190 G CA 0.648 45.718 45.100 -0.050 0.000 0.890 190 G HN 1.880 nan 8.290 nan 0.000 0.572 191 I N 1.149 121.694 120.570 -0.042 0.000 2.142 191 I HA 0.148 4.318 4.170 -0.000 0.000 0.240 191 I C 2.576 178.674 176.117 -0.032 0.000 1.078 191 I CA 3.076 64.355 61.300 -0.035 0.000 1.343 191 I CB -0.703 37.276 38.000 -0.035 0.000 1.046 191 I HN 1.115 nan 8.210 nan 0.000 0.405 192 G N -0.461 108.315 108.800 -0.039 0.000 3.609 192 G HA2 0.055 4.015 3.960 -0.000 0.000 0.280 192 G HA3 0.055 4.015 3.960 -0.000 0.000 0.280 192 G C -0.030 174.841 174.900 -0.048 0.000 1.155 192 G CA 0.059 45.137 45.100 -0.037 0.000 0.876 192 G HN 0.407 nan 8.290 nan 0.000 0.535 193 D N 0.665 121.035 120.400 -0.050 0.000 2.755 193 D HA -0.168 4.472 4.640 -0.000 0.000 0.227 193 D C 0.806 177.039 176.300 -0.113 0.000 1.211 193 D CA 1.180 55.141 54.000 -0.064 0.000 0.663 193 D CB -0.996 39.778 40.800 -0.043 0.000 0.983 193 D HN 0.634 nan 8.370 nan 0.000 0.407 194 M N -2.430 117.106 119.600 -0.106 0.000 2.690 194 M HA 0.513 4.993 4.480 -0.000 0.000 0.302 194 M C 0.532 176.766 176.300 -0.111 0.000 1.234 194 M CA -1.000 54.223 55.300 -0.129 0.000 0.853 194 M CB 1.977 34.517 32.600 -0.101 0.000 1.748 194 M HN -0.063 nan 8.290 nan 0.000 0.469 195 T N -2.366 112.123 114.554 -0.110 0.000 2.882 195 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 195 T C -2.217 172.420 174.700 -0.105 0.000 1.014 195 T CA -1.344 60.694 62.100 -0.102 0.000 1.049 195 T CB 0.668 69.484 68.868 -0.087 0.000 1.001 195 T HN 0.485 nan 8.240 nan 0.000 0.525 196 P HA -0.148 nan 4.420 nan 0.000 0.216 196 P C 1.963 179.253 177.300 -0.015 0.000 1.153 196 P CA 1.278 64.335 63.100 -0.073 0.000 0.858 196 P CB -0.156 31.480 31.700 -0.106 0.000 0.789 197 S N -0.573 115.090 115.700 -0.063 0.000 2.359 197 S HA -0.259 4.211 4.470 -0.000 0.000 0.223 197 S C 1.863 176.401 174.600 -0.103 0.000 1.039 197 S CA 1.736 59.880 58.200 -0.093 0.000 1.042 197 S CB -0.859 62.093 63.200 -0.413 0.000 0.915 197 S HN 0.180 nan 8.310 nan 0.000 0.439 198 E N 0.357 120.517 120.200 -0.066 0.000 2.058 198 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 198 E C 2.494 179.048 176.600 -0.075 0.000 0.997 198 E CA 1.126 57.499 56.400 -0.045 0.000 0.801 198 E CB -0.227 29.449 29.700 -0.041 0.000 0.746 198 E HN 0.432 nan 8.360 nan 0.000 0.450 199 R N 0.531 120.977 120.500 -0.090 0.000 2.081 199 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 199 R C 2.474 178.694 176.300 -0.133 0.000 1.131 199 R CA 1.069 57.113 56.100 -0.093 0.000 0.960 199 R CB -0.238 30.012 30.300 -0.082 0.000 0.856 199 R HN 0.133 nan 8.270 nan 0.000 0.436 200 L N 0.774 121.865 121.223 -0.220 0.000 2.005 200 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 200 L C 1.959 178.645 176.870 -0.306 0.000 1.072 200 L CA 1.640 56.236 54.840 -0.405 0.000 0.744 200 L CB -0.523 41.065 42.059 -0.785 0.000 0.895 200 L HN 0.111 nan 8.230 nan 0.000 0.433 201 I N 0.380 120.823 120.570 -0.213 0.000 2.208 201 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 201 I C 2.343 178.425 176.117 -0.058 0.000 1.097 201 I CA 1.699 62.950 61.300 -0.082 0.000 1.363 201 I CB -0.728 37.264 38.000 -0.014 0.000 1.051 201 I HN 0.456 nan 8.210 nan 0.000 0.413 202 N N -0.225 118.437 118.700 -0.064 0.000 2.188 202 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 202 N C 1.881 177.364 175.510 -0.044 0.000 1.018 202 N CA 1.322 54.346 53.050 -0.043 0.000 0.858 202 N CB -0.053 38.409 38.487 -0.041 0.000 0.989 202 N HN 0.241 nan 8.380 nan 0.000 0.426 203 M N -0.377 119.185 119.600 -0.064 0.000 2.132 203 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 203 M C 1.820 178.100 176.300 -0.034 0.000 1.065 203 M CA 1.118 56.390 55.300 -0.046 0.000 1.122 203 M CB -0.275 32.298 32.600 -0.045 0.000 1.365 203 M HN 0.213 nan 8.290 nan 0.000 0.411 204 I N -0.155 120.385 120.570 -0.050 0.000 2.226 204 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 204 I C 2.204 178.321 176.117 -0.001 0.000 1.100 204 I CA 1.386 62.678 61.300 -0.014 0.000 1.374 204 I CB -0.624 37.379 38.000 0.006 0.000 1.057 204 I HN 0.332 nan 8.210 nan 0.000 0.413 205 T N -0.423 114.127 114.554 -0.006 0.000 2.821 205 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 205 T C 1.124 175.822 174.700 -0.004 0.000 1.046 205 T CA 1.446 63.544 62.100 -0.002 0.000 1.139 205 T CB -0.479 68.387 68.868 -0.003 0.000 0.871 205 T HN 0.545 nan 8.240 nan 0.000 0.454 206 T N 0.000 114.549 114.554 -0.008 0.000 3.816 206 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 206 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 206 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658