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_J 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 0.702 121.919 121.223 -0.009 0.000 2.395 2 L HA 0.221 4.561 4.340 -0.000 0.000 0.218 2 L C 2.169 179.025 176.870 -0.023 0.000 1.130 2 L CA 1.855 56.684 54.840 -0.019 0.000 0.826 2 L CB -0.714 41.334 42.059 -0.018 0.000 0.941 2 L HN 0.899 nan 8.230 nan 0.000 0.451 3 E N 2.357 122.551 120.200 -0.011 0.000 2.273 3 E HA -0.235 4.114 4.350 -0.000 0.000 0.198 3 E C 2.016 178.606 176.600 -0.018 0.000 1.002 3 E CA 2.017 58.412 56.400 -0.007 0.000 0.828 3 E CB -0.665 29.040 29.700 0.008 0.000 0.747 3 E HN 0.771 nan 8.360 nan 0.000 0.491 4 K N -1.364 119.019 120.400 -0.027 0.000 2.352 4 K HA 0.242 4.562 4.320 -0.000 0.000 0.194 4 K C 1.938 178.438 176.600 -0.167 0.000 1.038 4 K CA 0.351 56.602 56.287 -0.061 0.000 1.023 4 K CB 0.281 32.783 32.500 0.003 0.000 0.840 4 K HN 0.243 nan 8.250 nan 0.000 0.519 5 I N 2.272 122.772 120.570 -0.117 0.000 2.133 5 I HA -0.239 3.930 4.170 -0.000 0.000 0.238 5 I C 2.314 178.334 176.117 -0.162 0.000 1.074 5 I CA 1.536 62.758 61.300 -0.130 0.000 1.342 5 I CB -0.255 37.699 38.000 -0.078 0.000 1.053 5 I HN 0.101 nan 8.210 nan 0.000 0.404 6 E N 0.328 120.455 120.200 -0.122 0.000 2.048 6 E HA -0.240 4.109 4.350 -0.000 0.000 0.202 6 E C -0.008 176.498 176.600 -0.157 0.000 1.021 6 E CA 2.195 58.530 56.400 -0.109 0.000 0.825 6 E CB -1.878 27.781 29.700 -0.069 0.000 0.756 6 E HN 0.384 nan 8.360 nan 0.000 0.454 7 P HA -0.089 nan 4.420 nan 0.000 0.217 7 P C 1.241 178.215 177.300 -0.544 0.000 1.150 7 P CA 1.912 64.849 63.100 -0.271 0.000 0.832 7 P CB -0.127 31.439 31.700 -0.223 0.000 0.787 8 A N 0.688 123.013 122.820 -0.824 0.000 1.902 8 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 8 A C 2.245 179.680 177.584 -0.248 0.000 1.181 8 A CA 1.866 53.417 52.037 -0.810 0.000 0.623 8 A CB -1.321 17.325 19.000 -0.590 0.000 0.818 8 A HN 0.357 nan 8.150 nan 0.000 0.443 9 Q N -0.625 119.068 119.800 -0.178 0.000 2.245 9 Q HA -0.123 4.216 4.340 -0.000 0.000 0.201 9 Q C 1.786 177.757 176.000 -0.047 0.000 0.955 9 Q CA 1.344 57.101 55.803 -0.077 0.000 0.870 9 Q CB -0.391 28.297 28.738 -0.084 0.000 0.945 9 Q HN 0.707 nan 8.270 nan 0.000 0.461 10 E N 2.120 122.273 120.200 -0.078 0.000 2.058 10 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 10 E C 1.918 178.488 176.600 -0.050 0.000 0.997 10 E CA 1.745 58.107 56.400 -0.063 0.000 0.801 10 E CB -0.084 29.584 29.700 -0.054 0.000 0.746 10 E HN 0.457 nan 8.360 nan 0.000 0.450 11 E N -0.706 119.510 120.200 0.027 0.000 2.085 11 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 11 E C 1.974 178.637 176.600 0.105 0.000 0.994 11 E CA 1.868 58.371 56.400 0.172 0.000 0.801 11 E CB -0.408 29.567 29.700 0.459 0.000 0.743 11 E HN 0.596 nan 8.360 nan 0.000 0.453 12 H N -0.239 118.827 119.070 -0.006 0.000 2.363 12 H HA 0.062 4.618 4.556 -0.000 0.000 0.301 12 H C 1.803 176.936 175.328 -0.326 0.000 1.074 12 H CA 1.751 57.756 56.048 -0.072 0.000 1.354 12 H CB 0.149 29.889 29.762 -0.038 0.000 1.397 12 H HN 0.237 nan 8.280 nan 0.000 0.516 13 E N 0.108 120.220 120.200 -0.147 0.000 2.160 13 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 13 E C 1.995 178.363 176.600 -0.387 0.000 0.991 13 E CA 1.066 57.306 56.400 -0.268 0.000 0.810 13 E CB 0.104 29.732 29.700 -0.120 0.000 0.742 13 E HN 0.415 nan 8.360 nan 0.000 0.466 14 K N -0.701 119.455 120.400 -0.406 0.000 2.067 14 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 14 K C 1.076 177.360 176.600 -0.526 0.000 1.048 14 K CA 1.085 57.033 56.287 -0.565 0.000 0.954 14 K CB 0.232 32.181 32.500 -0.918 0.000 0.737 14 K HN 0.119 nan 8.250 nan 0.000 0.444 15 Y N -1.928 118.326 120.300 -0.077 0.000 2.430 15 Y HA 0.224 4.774 4.550 -0.000 0.000 0.254 15 Y C -0.206 175.686 175.900 -0.013 0.000 1.088 15 Y CA -0.359 57.753 58.100 0.019 0.000 1.267 15 Y CB 0.454 38.962 38.460 0.080 0.000 1.204 15 Y HN 0.086 nan 8.280 nan 0.000 0.515 16 H N -0.265 118.660 119.070 -0.242 0.000 2.886 16 H HA -0.139 4.417 4.556 -0.000 0.000 0.294 16 H C -0.072 175.052 175.328 -0.340 0.000 1.246 16 H CA 0.501 56.109 56.048 -0.734 0.000 1.142 16 H CB -1.637 27.911 29.762 -0.357 0.000 1.358 16 H HN 0.183 nan 8.280 nan 0.000 0.406 17 S N 2.046 117.741 115.700 -0.008 0.000 2.593 17 S HA -0.013 4.457 4.470 -0.000 0.000 0.300 17 S C 1.267 176.013 174.600 0.244 0.000 1.267 17 S CA 0.241 58.539 58.200 0.164 0.000 1.065 17 S CB 0.705 64.050 63.200 0.243 0.000 0.807 17 S HN 0.577 nan 8.310 nan 0.000 0.499 18 N N 2.206 121.015 118.700 0.182 0.000 2.294 18 N HA 0.087 4.827 4.740 -0.000 0.000 0.248 18 N C 1.103 176.717 175.510 0.173 0.000 1.300 18 N CA -0.601 52.558 53.050 0.181 0.000 0.925 18 N CB -0.333 38.218 38.487 0.108 0.000 1.188 18 N HN 0.207 nan 8.380 nan 0.000 0.512 19 V N 0.507 120.500 119.914 0.131 0.000 2.233 19 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 19 V C 2.338 178.498 176.094 0.109 0.000 1.050 19 V CA 2.084 64.450 62.300 0.110 0.000 1.010 19 V CB -0.867 31.000 31.823 0.075 0.000 0.637 19 V HN 0.666 nan 8.190 nan 0.000 0.444 20 K N -0.247 120.204 120.400 0.084 0.000 2.152 20 K HA -0.266 4.054 4.320 -0.000 0.000 0.206 20 K C 2.158 178.821 176.600 0.104 0.000 1.048 20 K CA 1.788 58.122 56.287 0.077 0.000 0.933 20 K CB -0.161 32.363 32.500 0.040 0.000 0.721 20 K HN 0.505 nan 8.250 nan 0.000 0.447 21 E N 1.461 121.724 120.200 0.105 0.000 2.046 21 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 21 E C 1.821 178.534 176.600 0.189 0.000 0.982 21 E CA 1.047 57.522 56.400 0.125 0.000 0.800 21 E CB -0.256 29.505 29.700 0.101 0.000 0.756 21 E HN 0.173 nan 8.360 nan 0.000 0.449 22 L N 0.238 121.596 121.223 0.225 0.000 2.012 22 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 22 L C 2.613 179.664 176.870 0.301 0.000 1.073 22 L CA 1.566 56.599 54.840 0.322 0.000 0.748 22 L CB -0.622 41.603 42.059 0.277 0.000 0.891 22 L HN 0.170 nan 8.230 nan 0.000 0.431 23 S N -1.536 114.286 115.700 0.203 0.000 2.359 23 S HA -0.272 4.198 4.470 -0.000 0.000 0.223 23 S C 1.958 176.648 174.600 0.150 0.000 1.039 23 S CA 1.360 59.658 58.200 0.162 0.000 1.042 23 S CB -0.483 62.791 63.200 0.123 0.000 0.915 23 S HN 0.499 nan 8.310 nan 0.000 0.439 24 H N 1.164 120.269 119.070 0.058 0.000 2.321 24 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 24 H C 2.287 177.594 175.328 -0.036 0.000 1.087 24 H CA 1.984 58.041 56.048 0.015 0.000 1.319 24 H CB -0.132 29.634 29.762 0.006 0.000 1.379 24 H HN 0.207 nan 8.280 nan 0.000 0.501 25 K N 0.221 120.605 120.400 -0.027 0.000 2.097 25 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 25 K C 1.425 177.698 176.600 -0.544 0.000 1.049 25 K CA 1.672 57.754 56.287 -0.343 0.000 0.933 25 K CB -0.319 31.887 32.500 -0.490 0.000 0.717 25 K HN 0.222 nan 8.250 nan 0.000 0.442 26 F N -1.424 118.531 119.950 0.008 0.000 2.728 26 F HA 0.343 4.869 4.527 -0.000 0.000 0.314 26 F C 1.218 177.010 175.800 -0.013 0.000 1.094 26 F CA 0.095 58.096 58.000 0.003 0.000 1.217 26 F CB 0.891 39.907 39.000 0.026 0.000 1.056 26 F HN 0.172 nan 8.300 nan 0.000 0.577 27 G N 2.296 111.161 108.800 0.108 0.000 2.179 27 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 27 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 27 G C 0.368 175.320 174.900 0.086 0.000 1.010 27 G CA 0.389 45.526 45.100 0.061 0.000 0.736 27 G HN 0.535 nan 8.290 nan 0.000 0.513 28 I N -1.744 118.902 120.570 0.127 0.000 2.581 28 I HA 0.650 4.820 4.170 -0.000 0.000 0.288 28 I C -1.823 174.335 176.117 0.068 0.000 1.047 28 I CA -2.667 58.685 61.300 0.087 0.000 1.374 28 I CB 0.897 38.944 38.000 0.078 0.000 1.423 28 I HN -0.127 nan 8.210 nan 0.000 0.549 29 P HA 0.103 nan 4.420 nan 0.000 0.269 29 P C -0.090 177.234 177.300 0.039 0.000 1.209 29 P CA 0.062 63.184 63.100 0.036 0.000 0.776 29 P CB 0.533 32.247 31.700 0.024 0.000 0.876 30 N N 2.089 120.812 118.700 0.038 0.000 2.094 30 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 30 N C 1.433 176.961 175.510 0.030 0.000 1.023 30 N CA 1.536 54.610 53.050 0.039 0.000 0.857 30 N CB -0.489 38.019 38.487 0.035 0.000 1.013 30 N HN 0.270 nan 8.380 nan 0.000 0.426 31 L N 0.021 121.257 121.223 0.021 0.000 2.083 31 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 31 L C 2.131 179.006 176.870 0.008 0.000 1.083 31 L CA 0.986 55.834 54.840 0.013 0.000 0.752 31 L CB -1.248 40.816 42.059 0.009 0.000 0.899 31 L HN 0.133 nan 8.230 nan 0.000 0.433 32 V N 0.079 119.998 119.914 0.009 0.000 2.358 32 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 32 V C 2.838 178.931 176.094 -0.002 0.000 1.047 32 V CA 1.431 63.731 62.300 -0.001 0.000 1.035 32 V CB -1.122 30.701 31.823 -0.001 0.000 0.658 32 V HN 0.432 nan 8.190 nan 0.000 0.452 33 A N 0.373 123.205 122.820 0.019 0.000 1.877 33 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 33 A C 2.425 180.017 177.584 0.013 0.000 1.186 33 A CA 2.124 54.181 52.037 0.032 0.000 0.620 33 A CB -0.598 18.445 19.000 0.071 0.000 0.822 33 A HN 0.484 nan 8.150 nan 0.000 0.443 34 R N -0.198 120.311 120.500 0.015 0.000 2.091 34 R HA -0.263 4.077 4.340 -0.000 0.000 0.238 34 R C 2.421 178.713 176.300 -0.014 0.000 1.136 34 R CA 2.118 58.223 56.100 0.008 0.000 0.959 34 R CB -0.291 30.017 30.300 0.013 0.000 0.856 34 R HN 0.694 nan 8.270 nan 0.000 0.437 35 Q N 0.658 120.445 119.800 -0.021 0.000 2.119 35 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 35 Q C 1.830 177.792 176.000 -0.064 0.000 0.972 35 Q CA 1.937 57.721 55.803 -0.032 0.000 0.847 35 Q CB -0.391 28.331 28.738 -0.026 0.000 0.903 35 Q HN 0.526 nan 8.270 nan 0.000 0.433 36 I N 0.061 120.579 120.570 -0.088 0.000 2.226 36 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 36 I C 2.064 178.007 176.117 -0.290 0.000 1.100 36 I CA 1.045 62.247 61.300 -0.162 0.000 1.374 36 I CB -0.272 37.635 38.000 -0.154 0.000 1.057 36 I HN 0.142 nan 8.210 nan 0.000 0.413 37 V N 1.142 120.912 119.914 -0.240 0.000 2.358 37 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 37 V C 2.123 178.165 176.094 -0.087 0.000 1.047 37 V CA 1.780 63.944 62.300 -0.226 0.000 1.035 37 V CB -0.810 31.007 31.823 -0.011 0.000 0.658 37 V HN 0.432 nan 8.190 nan 0.000 0.452 38 N N 0.978 119.648 118.700 -0.049 0.000 2.142 38 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 38 N C 1.963 177.463 175.510 -0.017 0.000 1.023 38 N CA 1.770 54.811 53.050 -0.015 0.000 0.852 38 N CB -0.538 37.944 38.487 -0.009 0.000 0.998 38 N HN 0.612 nan 8.380 nan 0.000 0.424 39 S N -0.834 114.841 115.700 -0.042 0.000 2.660 39 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 39 S C 0.896 175.485 174.600 -0.017 0.000 0.966 39 S CA -0.427 57.755 58.200 -0.030 0.000 0.940 39 S CB -0.875 62.301 63.200 -0.040 0.000 0.773 39 S HN 0.315 nan 8.310 nan 0.000 0.535 40 C N 1.640 120.933 119.300 -0.011 0.000 2.369 40 C HA 0.790 5.250 4.460 -0.000 0.000 0.358 40 C C 1.951 177.003 174.990 0.104 0.000 1.274 40 C CA -0.257 58.803 59.018 0.070 0.000 1.935 40 C CB -0.066 27.763 27.740 0.148 0.000 2.431 40 C HN 0.631 nan 8.230 nan 0.000 0.545 41 A N 3.828 126.715 122.820 0.112 0.000 1.917 41 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 41 A C 1.811 179.439 177.584 0.073 0.000 1.182 41 A CA 1.823 53.909 52.037 0.082 0.000 0.633 41 A CB -0.374 18.672 19.000 0.076 0.000 0.819 41 A HN 0.937 nan 8.150 nan 0.000 0.448 42 Q N -1.751 118.103 119.800 0.090 0.000 2.222 42 Q HA 0.279 4.619 4.340 -0.000 0.000 0.206 42 Q C -0.318 175.700 176.000 0.031 0.000 0.877 42 Q CA -0.100 55.712 55.803 0.015 0.000 0.958 42 Q CB 0.337 29.010 28.738 -0.109 0.000 1.075 42 Q HN 0.685 nan 8.270 nan 0.000 0.483 55 N N 0.492 119.138 118.700 -0.089 0.000 2.716 55 N HA 0.745 5.485 4.740 -0.000 0.000 0.253 55 N C -0.808 174.652 175.510 -0.083 0.000 1.170 55 N CA 0.557 53.559 53.050 -0.079 0.000 0.807 55 N CB 1.281 39.732 38.487 -0.060 0.000 1.183 55 N HN 1.181 nan 8.380 nan 0.000 0.524 56 A N 1.219 123.975 122.820 -0.106 0.000 2.504 56 A HA 0.689 5.009 4.320 -0.000 0.000 0.285 56 A C -0.767 176.757 177.584 -0.099 0.000 1.261 56 A CA -0.630 51.345 52.037 -0.103 0.000 0.741 56 A CB 0.661 19.583 19.000 -0.130 0.000 1.327 56 A HN 0.474 nan 8.150 nan 0.000 0.441 57 E N -0.606 119.548 120.200 -0.077 0.000 2.398 57 E HA 0.226 4.575 4.350 -0.000 0.000 0.263 57 E C 0.936 177.508 176.600 -0.047 0.000 1.046 57 E CA -0.025 56.349 56.400 -0.043 0.000 0.908 57 E CB 0.768 30.458 29.700 -0.017 0.000 0.963 57 E HN 0.594 nan 8.360 nan 0.000 0.431 58 L N 3.171 124.407 121.223 0.021 0.000 2.131 58 L HA 0.045 4.385 4.340 -0.000 0.000 0.210 58 L C 1.627 178.634 176.870 0.228 0.000 1.092 58 L CA 2.433 57.345 54.840 0.120 0.000 0.759 58 L CB -0.389 41.728 42.059 0.096 0.000 0.903 58 L HN 0.628 nan 8.230 nan 0.000 0.435 59 G N -1.577 107.326 108.800 0.171 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 0.465 175.570 174.900 0.342 0.000 1.165 59 G CA 0.340 45.596 45.100 0.261 0.000 0.776 59 G HN 0.364 nan 8.290 nan 0.000 0.541 60 T N 1.159 115.821 114.554 0.180 0.000 2.749 60 T HA 0.391 4.741 4.350 -0.000 0.000 0.295 60 T C -1.090 173.604 174.700 -0.010 0.000 0.936 60 T CA -0.067 62.128 62.100 0.159 0.000 1.060 60 T CB 0.864 69.798 68.868 0.111 0.000 0.904 60 T HN 0.248 nan 8.240 nan 0.000 0.500 61 W N 1.592 122.848 121.300 -0.073 0.000 2.864 61 W HA 0.536 5.196 4.660 0.000 0.000 0.343 61 W C -0.030 176.424 176.519 -0.108 0.000 1.109 61 W CA -0.889 56.414 57.345 -0.070 0.000 1.192 61 W CB 1.367 30.818 29.460 -0.014 0.000 1.426 61 W HN 0.435 nan 8.180 nan 0.000 0.529 62 Q N 2.125 122.016 119.800 0.152 0.000 2.337 62 Q HA 0.651 4.991 4.340 -0.000 0.000 0.266 62 Q C -0.885 175.162 176.000 0.079 0.000 1.023 62 Q CA -0.976 54.864 55.803 0.061 0.000 0.829 62 Q CB 2.880 31.646 28.738 0.047 0.000 1.306 62 Q HN 0.476 nan 8.270 nan 0.000 0.449 63 M N 1.702 121.257 119.600 -0.075 0.000 2.602 63 M HA 0.502 4.982 4.480 -0.000 0.000 0.312 63 M C -1.728 174.445 176.300 -0.211 0.000 1.181 63 M CA -0.247 55.023 55.300 -0.050 0.000 0.910 63 M CB 1.814 34.382 32.600 -0.052 0.000 1.723 63 M HN 0.663 nan 8.290 nan 0.000 0.459 64 D N 1.033 121.498 120.400 0.109 0.000 2.671 64 D HA 0.475 5.114 4.640 -0.000 0.000 0.273 64 D C -2.003 174.486 176.300 0.316 0.000 1.264 64 D CA -0.217 53.938 54.000 0.259 0.000 0.788 64 D CB 1.954 42.827 40.800 0.122 0.000 1.324 64 D HN 0.729 nan 8.370 nan 0.000 0.424 65 C N 0.365 119.816 119.300 0.252 0.000 2.493 65 C HA 0.931 5.390 4.460 -0.000 0.000 0.326 65 C C -0.061 174.897 174.990 -0.054 0.000 1.200 65 C CA -0.324 58.706 59.018 0.020 0.000 1.739 65 C CB 1.371 29.067 27.740 -0.073 0.000 2.300 65 C HN 0.534 nan 8.230 nan 0.000 0.500 66 T N 0.337 114.769 114.554 -0.204 0.000 2.864 66 T HA 0.596 4.946 4.350 -0.000 0.000 0.299 66 T C -1.701 172.772 174.700 -0.378 0.000 1.166 66 T CA -0.370 61.630 62.100 -0.165 0.000 1.007 66 T CB 0.918 69.732 68.868 -0.091 0.000 1.219 66 T HN 0.790 nan 8.240 nan 0.000 0.506 67 H N 1.034 120.077 119.070 -0.045 0.000 2.572 67 H HA 0.806 5.362 4.556 -0.000 0.000 0.359 67 H C -0.807 174.496 175.328 -0.041 0.000 1.134 67 H CA -0.728 55.297 56.048 -0.039 0.000 1.187 67 H CB 1.692 31.435 29.762 -0.031 0.000 1.597 67 H HN 0.387 nan 8.280 nan 0.000 0.524 68 L N 1.690 122.953 121.223 0.067 0.000 2.543 68 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 68 L C -0.597 176.289 176.870 0.027 0.000 0.945 68 L CA -0.487 54.370 54.840 0.029 0.000 0.869 68 L CB 1.418 43.476 42.059 -0.002 0.000 1.294 68 L HN 0.912 nan 8.230 nan 0.000 0.405 69 E N 3.205 123.419 120.200 0.024 0.000 2.328 69 E HA -0.271 4.079 4.350 -0.000 0.000 0.233 69 E C 0.974 177.588 176.600 0.022 0.000 1.219 69 E CA 0.796 57.207 56.400 0.018 0.000 0.717 69 E CB -1.049 28.658 29.700 0.012 0.000 1.210 69 E HN 1.151 nan 8.360 nan 0.000 0.381 70 G N -0.507 108.314 108.800 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 0.267 175.198 174.900 0.051 0.000 0.975 70 G CA 1.012 46.136 45.100 0.040 0.000 0.644 70 G HN 0.214 nan 8.290 nan 0.000 0.537 71 K N -0.072 120.352 120.400 0.040 0.000 2.098 71 K HA 0.736 5.056 4.320 -0.000 0.000 0.258 71 K C 0.558 177.152 176.600 -0.010 0.000 0.973 71 K CA -0.658 55.637 56.287 0.014 0.000 0.898 71 K CB 0.931 33.427 32.500 -0.007 0.000 1.057 71 K HN 0.209 nan 8.250 nan 0.000 0.447 72 I N 4.325 124.859 120.570 -0.060 0.000 2.304 72 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 72 I C -0.324 175.675 176.117 -0.195 0.000 1.018 72 I CA -0.460 60.727 61.300 -0.189 0.000 1.260 72 I CB 0.641 38.545 38.000 -0.160 0.000 1.390 72 I HN 0.325 nan 8.210 nan 0.000 0.475 73 I N 7.319 127.745 120.570 -0.239 0.000 2.339 73 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 73 I C -0.089 175.898 176.117 -0.216 0.000 0.994 73 I CA -0.459 60.726 61.300 -0.192 0.000 1.191 73 I CB 1.875 39.796 38.000 -0.132 0.000 1.343 73 I HN 0.513 nan 8.210 nan 0.000 0.458 74 I N 7.188 127.591 120.570 -0.278 0.000 2.440 74 I HA 0.474 4.644 4.170 -0.000 0.000 0.294 74 I C -0.905 175.056 176.117 -0.260 0.000 0.995 74 I CA -0.421 60.692 61.300 -0.311 0.000 1.306 74 I CB 1.213 38.884 38.000 -0.549 0.000 1.407 74 I HN 0.248 nan 8.210 nan 0.000 0.501 75 V N 7.028 126.938 119.914 -0.008 0.000 2.686 75 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 75 V C -0.392 175.885 176.094 0.305 0.000 1.065 75 V CA -0.521 61.860 62.300 0.135 0.000 0.894 75 V CB 1.598 33.470 31.823 0.081 0.000 1.004 75 V HN 0.829 nan 8.190 nan 0.000 0.424 76 A N 4.437 127.511 122.820 0.423 0.000 2.355 76 A HA 0.945 5.265 4.320 -0.000 0.000 0.317 76 A C -1.098 176.731 177.584 0.410 0.000 1.094 76 A CA -0.589 51.720 52.037 0.453 0.000 0.764 76 A CB 1.846 21.144 19.000 0.496 0.000 1.230 76 A HN 0.774 nan 8.150 nan 0.000 0.448 77 V N 2.871 122.982 119.914 0.328 0.000 2.531 77 V HA 0.294 4.413 4.120 -0.000 0.000 0.301 77 V C -0.008 175.972 176.094 -0.189 0.000 1.034 77 V CA -0.625 61.730 62.300 0.090 0.000 0.865 77 V CB 1.588 33.413 31.823 0.004 0.000 0.995 77 V HN 0.972 nan 8.190 nan 0.000 0.424 78 H N 3.904 122.467 119.070 -0.845 0.000 3.015 78 H HA 0.185 4.741 4.556 -0.000 0.000 0.268 78 H C 0.780 175.724 175.328 -0.641 0.000 1.113 78 H CA -0.057 55.143 56.048 -1.413 0.000 1.479 78 H CB 1.587 30.296 29.762 -1.754 0.000 1.493 78 H HN 0.548 nan 8.280 nan 0.000 0.486 79 V N 5.369 124.810 119.914 -0.788 0.000 2.332 79 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 79 V C 2.642 178.476 176.094 -0.433 0.000 1.055 79 V CA 2.071 64.096 62.300 -0.459 0.000 1.038 79 V CB -1.009 30.620 31.823 -0.323 0.000 0.651 79 V HN 0.844 nan 8.190 nan 0.000 0.450 80 A N 0.528 122.965 122.820 -0.638 0.000 1.930 80 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 80 A C 2.466 179.940 177.584 -0.184 0.000 1.175 80 A CA 2.294 54.119 52.037 -0.353 0.000 0.627 80 A CB -0.506 18.311 19.000 -0.305 0.000 0.815 80 A HN 0.693 nan 8.150 nan 0.000 0.443 81 S N -3.000 112.644 115.700 -0.092 0.000 2.483 81 S HA 0.403 4.873 4.470 -0.000 0.000 0.221 81 S C 1.500 176.060 174.600 -0.068 0.000 1.030 81 S CA 1.160 59.349 58.200 -0.019 0.000 0.925 81 S CB 0.047 63.264 63.200 0.028 0.000 0.795 81 S HN 1.905 nan 8.310 nan 0.000 0.511 82 G N 0.870 109.607 108.800 -0.104 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 -0.117 174.727 174.900 -0.092 0.000 0.979 82 G CA 0.007 45.042 45.100 -0.109 0.000 0.650 82 G HN 0.614 nan 8.290 nan 0.000 0.529 83 F N 2.158 121.960 119.950 -0.247 0.000 2.538 83 F HA 0.545 5.072 4.527 -0.000 0.000 0.371 83 F C 0.924 176.622 175.800 -0.170 0.000 1.087 83 F CA 0.010 57.852 58.000 -0.263 0.000 1.250 83 F CB 0.346 39.100 39.000 -0.410 0.000 1.110 83 F HN 0.382 nan 8.300 nan 0.000 0.570 84 I N 3.147 123.379 120.570 -0.563 0.000 2.603 84 I HA 0.586 4.756 4.170 -0.000 0.000 0.300 84 I C -1.263 174.736 176.117 -0.196 0.000 1.017 84 I CA -0.744 60.429 61.300 -0.211 0.000 1.098 84 I CB 2.155 40.094 38.000 -0.103 0.000 1.279 84 I HN 0.413 nan 8.210 nan 0.000 0.437 85 E N 4.079 124.394 120.200 0.191 0.000 2.222 85 E HA 0.766 5.116 4.350 -0.000 0.000 0.267 85 E C -1.199 175.626 176.600 0.374 0.000 0.884 85 E CA -0.955 55.633 56.400 0.313 0.000 0.764 85 E CB 2.421 32.391 29.700 0.450 0.000 1.169 85 E HN 0.892 nan 8.360 nan 0.000 0.413 86 A N 2.620 125.613 122.820 0.287 0.000 2.594 86 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 86 A C -1.118 176.508 177.584 0.071 0.000 1.071 86 A CA -0.589 51.533 52.037 0.141 0.000 0.685 86 A CB 2.209 21.245 19.000 0.060 0.000 1.285 86 A HN 0.601 nan 8.150 nan 0.000 0.405 87 E N 0.481 120.614 120.200 -0.110 0.000 2.380 87 E HA 0.494 4.843 4.350 -0.000 0.000 0.281 87 E C -1.856 174.647 176.600 -0.162 0.000 0.999 87 E CA -0.592 55.747 56.400 -0.102 0.000 0.800 87 E CB 2.164 31.808 29.700 -0.093 0.000 1.228 87 E HN 0.514 nan 8.360 nan 0.000 0.436 88 V N 4.643 124.502 119.914 -0.091 0.000 2.498 88 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 88 V C 0.297 176.335 176.094 -0.094 0.000 1.048 88 V CA -0.204 62.041 62.300 -0.093 0.000 0.967 88 V CB 0.604 32.397 31.823 -0.050 0.000 0.988 88 V HN 0.451 nan 8.190 nan 0.000 0.473 89 I N 4.060 124.561 120.570 -0.114 0.000 2.493 89 I HA 0.550 4.720 4.170 -0.000 0.000 0.298 89 I C -1.515 174.566 176.117 -0.062 0.000 0.998 89 I CA -2.293 58.953 61.300 -0.089 0.000 1.137 89 I CB 2.028 39.958 38.000 -0.117 0.000 1.310 89 I HN 0.338 nan 8.210 nan 0.000 0.445 90 P HA -0.151 nan 4.420 nan 0.000 0.215 90 P C -0.202 177.082 177.300 -0.026 0.000 1.153 90 P CA 1.614 64.699 63.100 -0.026 0.000 0.853 90 P CB 0.099 31.789 31.700 -0.017 0.000 0.788 91 Q N -0.913 118.867 119.800 -0.034 0.000 2.418 91 Q HA 0.252 4.591 4.340 -0.000 0.000 0.282 91 Q C -0.686 175.282 176.000 -0.054 0.000 1.044 91 Q CA -0.696 55.087 55.803 -0.032 0.000 0.813 91 Q CB 1.353 30.077 28.738 -0.023 0.000 1.428 91 Q HN -0.049 nan 8.270 nan 0.000 0.402 92 E N 1.466 121.634 120.200 -0.054 0.000 2.705 92 E HA 0.071 4.421 4.350 -0.000 0.000 0.272 92 E C -0.345 176.190 176.600 -0.108 0.000 1.528 92 E CA -0.050 56.293 56.400 -0.094 0.000 1.750 92 E CB -0.045 29.618 29.700 -0.062 0.000 1.439 92 E HN 0.584 nan 8.360 nan 0.000 0.449 93 S N -1.807 113.842 115.700 -0.084 0.000 2.652 93 S HA 0.349 4.819 4.470 -0.000 0.000 0.270 93 S C 1.426 175.980 174.600 -0.077 0.000 1.243 93 S CA -0.446 57.712 58.200 -0.069 0.000 0.999 93 S CB 1.668 64.844 63.200 -0.040 0.000 0.973 93 S HN 0.211 nan 8.310 nan 0.000 0.544 94 G N 0.768 109.536 108.800 -0.054 0.000 2.440 94 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 94 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 94 G C 1.437 176.339 174.900 0.005 0.000 1.154 94 G CA 0.901 45.986 45.100 -0.026 0.000 0.767 94 G HN 0.836 nan 8.290 nan 0.000 0.552 95 R N -0.352 120.149 120.500 0.002 0.000 2.073 95 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 95 R C 2.644 178.961 176.300 0.028 0.000 1.134 95 R CA 1.525 57.634 56.100 0.016 0.000 0.952 95 R CB -0.256 30.047 30.300 0.005 0.000 0.850 95 R HN 0.221 nan 8.270 nan 0.000 0.433 96 Q N -0.134 119.673 119.800 0.012 0.000 2.124 96 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 96 Q C 2.059 178.101 176.000 0.071 0.000 0.977 96 Q CA 2.125 57.941 55.803 0.023 0.000 0.850 96 Q CB -0.356 28.371 28.738 -0.018 0.000 0.901 96 Q HN 0.433 nan 8.270 nan 0.000 0.429 97 T N 1.339 115.927 114.554 0.056 0.000 2.701 97 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 97 T C 1.910 176.736 174.700 0.209 0.000 1.040 97 T CA 1.542 63.731 62.100 0.148 0.000 1.147 97 T CB -0.355 68.553 68.868 0.067 0.000 0.865 97 T HN 0.421 nan 8.240 nan 0.000 0.426 98 A N 1.471 124.374 122.820 0.138 0.000 1.917 98 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 98 A C 2.222 179.870 177.584 0.106 0.000 1.182 98 A CA 1.313 53.423 52.037 0.121 0.000 0.633 98 A CB -0.889 18.163 19.000 0.087 0.000 0.819 98 A HN 0.324 nan 8.150 nan 0.000 0.448 99 L N -1.875 119.410 121.223 0.103 0.000 2.017 99 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 99 L C 2.280 179.238 176.870 0.147 0.000 1.073 99 L CA 1.767 56.663 54.840 0.095 0.000 0.745 99 L CB -1.403 40.705 42.059 0.083 0.000 0.894 99 L HN 0.509 nan 8.230 nan 0.000 0.432 100 F N -0.559 119.413 119.950 0.036 0.000 2.134 100 F HA -0.227 4.300 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 1.300 59.328 58.000 0.047 0.000 1.264 100 F CB -0.386 38.655 39.000 0.068 0.000 1.001 100 F HN -0.010 nan 8.300 nan 0.000 0.479 101 L N -0.373 120.860 121.223 0.017 0.000 2.012 101 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 101 L C 2.471 179.273 176.870 -0.112 0.000 1.073 101 L CA 1.537 56.322 54.840 -0.093 0.000 0.748 101 L CB -0.598 41.488 42.059 0.044 0.000 0.891 101 L HN 0.237 nan 8.230 nan 0.000 0.431 102 L N -0.330 120.873 121.223 -0.033 0.000 2.042 102 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 102 L C 2.659 179.488 176.870 -0.068 0.000 1.076 102 L CA 1.515 56.341 54.840 -0.023 0.000 0.749 102 L CB -0.389 41.663 42.059 -0.012 0.000 0.893 102 L HN 0.281 nan 8.230 nan 0.000 0.432 103 K N -0.387 119.956 120.400 -0.095 0.000 2.002 103 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 103 K C 2.009 178.494 176.600 -0.192 0.000 1.048 103 K CA 1.235 57.453 56.287 -0.115 0.000 0.930 103 K CB -0.348 32.109 32.500 -0.072 0.000 0.714 103 K HN 0.040 nan 8.250 nan 0.000 0.438 104 L N 1.085 122.117 121.223 -0.318 0.000 2.013 104 L HA -0.213 4.126 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 1.970 56.611 54.840 -0.332 0.000 0.753 104 L CB -0.684 41.046 42.059 -0.549 0.000 0.890 104 L HN 0.202 nan 8.230 nan 0.000 0.432 105 A N -1.736 120.964 122.820 -0.201 0.000 2.121 105 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 105 A C 2.357 179.881 177.584 -0.101 0.000 1.154 105 A CA 1.379 53.340 52.037 -0.126 0.000 0.679 105 A CB -0.788 18.180 19.000 -0.055 0.000 0.795 105 A HN 0.594 nan 8.150 nan 0.000 0.458 106 S N -1.322 114.306 115.700 -0.120 0.000 2.561 106 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 106 S C 1.699 176.172 174.600 -0.212 0.000 0.977 106 S CA 0.740 58.872 58.200 -0.114 0.000 0.926 106 S CB -0.085 63.064 63.200 -0.085 0.000 0.769 106 S HN 0.626 nan 8.310 nan 0.000 0.533 107 R N -1.252 119.039 120.500 -0.347 0.000 2.215 107 R HA 0.334 4.674 4.340 -0.000 0.000 0.190 107 R C -0.463 175.430 176.300 -0.678 0.000 0.968 107 R CA 0.165 55.870 56.100 -0.658 0.000 1.122 107 R CB 0.315 29.958 30.300 -1.095 0.000 1.151 107 R HN 0.406 nan 8.270 nan 0.000 0.582 108 W N 1.731 122.946 121.300 -0.141 0.000 2.639 108 W HA 0.386 5.046 4.660 0.001 0.000 0.347 108 W C -2.183 174.283 176.519 -0.089 0.000 1.067 108 W CA -2.476 54.803 57.345 -0.109 0.000 1.218 108 W CB 0.670 30.049 29.460 -0.134 0.000 1.393 108 W HN -0.175 nan 8.180 nan 0.000 0.557 109 P HA 0.138 nan 4.420 nan 0.000 0.252 109 P C -0.255 177.171 177.300 0.210 0.000 1.727 109 P CA 0.278 63.476 63.100 0.164 0.000 1.134 109 P CB -0.096 31.693 31.700 0.148 0.000 1.876 110 I N 2.078 122.705 120.570 0.096 0.000 2.416 110 I HA 0.038 4.208 4.170 -0.000 0.000 0.288 110 I C 1.169 177.344 176.117 0.097 0.000 1.051 110 I CA 0.447 61.793 61.300 0.077 0.000 1.375 110 I CB 1.202 39.111 38.000 -0.151 0.000 1.407 110 I HN 0.195 nan 8.210 nan 0.000 0.516 111 T N 3.865 118.520 114.554 0.169 0.000 3.038 111 T HA 0.021 4.371 4.350 -0.000 0.000 0.244 111 T C -0.209 174.599 174.700 0.179 0.000 1.016 111 T CA 0.530 62.711 62.100 0.135 0.000 1.098 111 T CB 0.035 68.983 68.868 0.133 0.000 0.954 111 T HN 0.607 nan 8.240 nan 0.000 0.469 112 H N 0.324 119.451 119.070 0.095 0.000 2.877 112 H HA 0.616 5.172 4.556 -0.000 0.000 0.347 112 H C -1.651 173.731 175.328 0.092 0.000 1.042 112 H CA -0.802 55.285 56.048 0.066 0.000 1.276 112 H CB 0.672 30.462 29.762 0.046 0.000 1.681 112 H HN 0.059 nan 8.280 nan 0.000 0.521 113 L N 5.195 126.160 121.223 -0.431 0.000 2.322 113 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 113 L C -1.097 175.418 176.870 -0.592 0.000 1.014 113 L CA -0.889 53.719 54.840 -0.385 0.000 0.815 113 L CB 1.015 42.955 42.059 -0.198 0.000 1.247 113 L HN 0.884 nan 8.230 nan 0.000 0.421 114 H N 2.604 121.359 119.070 -0.525 0.000 2.609 114 H HA 0.601 5.157 4.556 -0.000 0.000 0.344 114 H C -0.806 174.314 175.328 -0.346 0.000 1.040 114 H CA -0.188 55.602 56.048 -0.429 0.000 1.216 114 H CB 1.598 31.203 29.762 -0.262 0.000 1.529 114 H HN 0.668 nan 8.280 nan 0.000 0.519 115 T N 1.263 115.291 114.554 -0.876 0.000 2.812 115 T HA 0.348 4.698 4.350 -0.000 0.000 0.294 115 T C -0.329 174.136 174.700 -0.393 0.000 1.159 115 T CA -0.945 60.766 62.100 -0.648 0.000 1.008 115 T CB 1.407 69.746 68.868 -0.883 0.000 1.289 115 T HN 0.595 nan 8.240 nan 0.000 0.514 116 D N 0.363 120.692 120.400 -0.118 0.000 2.356 116 D HA 0.159 4.798 4.640 -0.000 0.000 0.258 116 D C 0.307 176.767 176.300 0.267 0.000 1.279 116 D CA -0.514 53.545 54.000 0.099 0.000 1.016 116 D CB -0.106 40.783 40.800 0.148 0.000 1.107 116 D HN 0.577 nan 8.370 nan 0.000 0.544 117 N N -1.788 117.038 118.700 0.211 0.000 2.314 117 N HA 0.244 4.984 4.740 -0.000 0.000 0.200 117 N C 0.328 175.922 175.510 0.139 0.000 1.135 117 N CA 0.020 53.157 53.050 0.144 0.000 0.835 117 N CB 0.500 39.012 38.487 0.042 0.000 0.989 117 N HN 0.559 nan 8.380 nan 0.000 0.478 118 G N 0.280 109.226 108.800 0.243 0.000 2.257 118 G HA2 0.089 4.049 3.960 -0.000 0.000 0.235 118 G HA3 0.089 4.049 3.960 -0.000 0.000 0.235 118 G C 1.205 176.132 174.900 0.045 0.000 1.225 118 G CA 0.171 45.350 45.100 0.132 0.000 0.878 118 G HN 0.285 nan 8.290 nan 0.000 0.505 119 A N 3.022 125.831 122.820 -0.019 0.000 1.958 119 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 119 A C 2.412 179.964 177.584 -0.053 0.000 1.178 119 A CA 2.150 54.166 52.037 -0.036 0.000 0.642 119 A CB -0.431 18.545 19.000 -0.039 0.000 0.816 119 A HN 0.872 nan 8.150 nan 0.000 0.453 120 N N -0.588 118.026 118.700 -0.145 0.000 2.120 120 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 120 N C 1.323 176.770 175.510 -0.104 0.000 1.024 120 N CA 1.836 54.764 53.050 -0.204 0.000 0.852 120 N CB -0.847 37.398 38.487 -0.403 0.000 1.003 120 N HN 0.411 nan 8.380 nan 0.000 0.424 121 F N 1.538 121.550 119.950 0.103 0.000 2.367 121 F HA 0.061 4.588 4.527 -0.001 0.000 0.298 121 F C 2.244 178.193 175.800 0.249 0.000 1.094 121 F CA 1.270 59.380 58.000 0.184 0.000 1.409 121 F CB -0.931 38.202 39.000 0.221 0.000 1.064 121 F HN 0.212 nan 8.300 nan 0.000 0.528 122 T N -2.668 112.034 114.554 0.246 0.000 3.163 122 T HA 0.160 4.510 4.350 -0.000 0.000 0.252 122 T C 0.784 175.508 174.700 0.040 0.000 1.056 122 T CA 0.080 62.194 62.100 0.024 0.000 0.947 122 T CB -0.883 67.837 68.868 -0.247 0.000 1.016 122 T HN 0.120 nan 8.240 nan 0.000 0.554 123 S N 0.501 116.250 115.700 0.082 0.000 2.589 123 S HA 0.198 4.668 4.470 -0.000 0.000 0.265 123 S C 1.236 175.874 174.600 0.064 0.000 1.342 123 S CA -0.449 57.779 58.200 0.047 0.000 1.005 123 S CB 1.195 64.415 63.200 0.033 0.000 0.909 123 S HN 0.184 nan 8.310 nan 0.000 0.555 124 Q N 0.400 120.224 119.800 0.039 0.000 2.123 124 Q HA 0.005 4.345 4.340 -0.000 0.000 0.199 124 Q C 2.077 178.111 176.000 0.057 0.000 0.966 124 Q CA 1.946 57.772 55.803 0.039 0.000 0.845 124 Q CB -0.356 28.390 28.738 0.013 0.000 0.907 124 Q HN 0.943 nan 8.270 nan 0.000 0.439 125 E N -1.234 118.998 120.200 0.053 0.000 2.106 125 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 125 E C 1.674 178.333 176.600 0.099 0.000 0.984 125 E CA 0.990 57.427 56.400 0.062 0.000 0.806 125 E CB 0.177 29.901 29.700 0.041 0.000 0.750 125 E HN 0.196 nan 8.360 nan 0.000 0.458 126 V N 1.446 121.432 119.914 0.119 0.000 2.358 126 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 126 V C 2.462 178.667 176.094 0.186 0.000 1.047 126 V CA 1.823 64.221 62.300 0.164 0.000 1.035 126 V CB -0.461 31.489 31.823 0.211 0.000 0.658 126 V HN 0.260 nan 8.190 nan 0.000 0.452 127 K N -0.779 119.728 120.400 0.179 0.000 2.103 127 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 127 K C 2.221 178.960 176.600 0.231 0.000 1.048 127 K CA 1.540 57.944 56.287 0.195 0.000 0.930 127 K CB -0.110 32.478 32.500 0.147 0.000 0.716 127 K HN 0.265 nan 8.250 nan 0.000 0.444 128 M N 0.354 120.076 119.600 0.204 0.000 2.099 128 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 128 M C 2.301 178.835 176.300 0.390 0.000 1.067 128 M CA 1.040 56.509 55.300 0.282 0.000 1.124 128 M CB -0.708 31.995 32.600 0.172 0.000 1.353 128 M HN -0.032 nan 8.290 nan 0.000 0.410 129 V N 0.718 120.788 119.914 0.260 0.000 2.287 129 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 129 V C 2.689 178.947 176.094 0.274 0.000 1.053 129 V CA 2.027 64.474 62.300 0.245 0.000 1.027 129 V CB -1.353 30.561 31.823 0.151 0.000 0.646 129 V HN 0.511 nan 8.190 nan 0.000 0.447 130 A N -0.967 121.994 122.820 0.236 0.000 1.908 130 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 130 A C 1.971 179.689 177.584 0.224 0.000 1.181 130 A CA 2.242 54.397 52.037 0.196 0.000 0.627 130 A CB -0.986 18.125 19.000 0.185 0.000 0.818 130 A HN 0.788 nan 8.150 nan 0.000 0.445 131 W N -1.036 120.344 121.300 0.133 0.000 2.381 131 W HA -0.147 4.513 4.660 -0.000 0.000 0.301 131 W C 2.003 178.604 176.519 0.137 0.000 1.205 131 W CA 1.665 59.082 57.345 0.119 0.000 1.285 131 W CB -0.537 28.995 29.460 0.119 0.000 1.133 131 W HN 0.465 nan 8.180 nan 0.000 0.521 132 W N 0.843 122.074 121.300 -0.114 0.000 2.381 132 W HA -0.151 4.508 4.660 -0.001 0.000 0.301 132 W C 2.088 178.396 176.519 -0.351 0.000 1.205 132 W CA 2.220 59.306 57.345 -0.433 0.000 1.285 132 W CB -0.450 28.982 29.460 -0.047 0.000 1.133 132 W HN -0.207 nan 8.180 nan 0.000 0.521 133 I N 0.493 121.044 120.570 -0.031 0.000 2.353 133 I HA 0.053 4.223 4.170 -0.000 0.000 0.248 133 I C 1.610 177.570 176.117 -0.262 0.000 1.119 133 I CA 1.925 63.123 61.300 -0.171 0.000 1.417 133 I CB -1.660 36.366 38.000 0.044 0.000 1.078 133 I HN 0.256 nan 8.210 nan 0.000 0.421 134 G N 2.311 110.990 108.800 -0.202 0.000 2.600 134 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.251 134 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.251 134 G C -0.277 174.592 174.900 -0.052 0.000 1.142 134 G CA -0.421 44.578 45.100 -0.168 0.000 0.994 134 G HN 0.273 nan 8.290 nan 0.000 0.511 135 I N 0.174 120.750 120.570 0.010 0.000 2.433 135 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 135 I C 0.470 176.638 176.117 0.085 0.000 1.001 135 I CA -0.851 60.478 61.300 0.048 0.000 1.119 135 I CB 1.924 39.947 38.000 0.039 0.000 1.289 135 I HN 0.236 nan 8.210 nan 0.000 0.438 136 E N 6.047 126.316 120.200 0.115 0.000 2.283 136 E HA 0.270 4.619 4.350 -0.000 0.000 0.278 136 E C -1.056 175.630 176.600 0.143 0.000 1.027 136 E CA -0.465 56.024 56.400 0.148 0.000 0.843 136 E CB 1.034 30.831 29.700 0.162 0.000 1.062 136 E HN 0.523 nan 8.360 nan 0.000 0.401 137 Q N 1.536 121.380 119.800 0.073 0.000 2.309 137 Q HA 0.410 4.750 4.340 -0.000 0.000 0.264 137 Q C -0.934 174.951 176.000 -0.192 0.000 1.008 137 Q CA -0.834 54.878 55.803 -0.152 0.000 0.853 137 Q CB 2.094 30.731 28.738 -0.169 0.000 1.314 137 Q HN 0.549 nan 8.270 nan 0.000 0.448 138 S N 0.795 116.231 115.700 -0.441 0.000 2.569 138 S HA 0.815 5.284 4.470 -0.000 0.000 0.280 138 S C -1.143 173.018 174.600 -0.731 0.000 1.111 138 S CA -0.721 57.345 58.200 -0.224 0.000 0.887 138 S CB 1.040 64.441 63.200 0.335 0.000 1.095 138 S HN 0.424 nan 8.310 nan 0.000 0.476 139 F N 0.321 120.283 119.950 0.019 0.000 2.576 139 F HA 0.811 5.338 4.527 -0.000 0.000 0.313 139 F C 1.164 176.960 175.800 -0.006 0.000 1.078 139 F CA 0.314 58.231 58.000 -0.139 0.000 0.921 139 F CB 1.898 40.877 39.000 -0.035 0.000 1.232 139 F HN 1.180 nan 8.300 nan 0.000 0.459 140 G N 0.613 109.479 108.800 0.110 0.000 2.728 140 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.269 140 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.269 140 G C -0.987 174.091 174.900 0.297 0.000 1.334 140 G CA -0.362 44.850 45.100 0.186 0.000 0.974 140 G HN 0.759 nan 8.290 nan 0.000 0.550 141 V N 3.759 123.831 119.914 0.263 0.000 2.432 141 V HA 0.520 4.640 4.120 -0.000 0.000 0.275 141 V C -1.588 174.612 176.094 0.177 0.000 1.043 141 V CA -0.875 61.544 62.300 0.198 0.000 0.925 141 V CB 1.181 33.072 31.823 0.112 0.000 0.985 141 V HN 0.579 nan 8.190 nan 0.000 0.466 142 P HA 0.081 nan 4.420 nan 0.000 0.272 142 P C 0.262 177.547 177.300 -0.024 0.000 1.223 142 P CA -0.174 62.773 63.100 -0.255 0.000 0.784 142 P CB 0.496 31.946 31.700 -0.416 0.000 0.923 143 Y N 1.654 121.899 120.300 -0.091 0.000 2.274 143 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 143 Y C 0.796 176.659 175.900 -0.062 0.000 1.145 143 Y CA 1.245 59.313 58.100 -0.053 0.000 1.203 143 Y CB -0.210 38.219 38.460 -0.051 0.000 0.984 143 Y HN 0.277 nan 8.280 nan 0.000 0.533 144 N N 0.900 119.554 118.700 -0.077 0.000 2.420 144 N HA 0.144 4.884 4.740 -0.000 0.000 0.249 144 N C -2.169 173.263 175.510 -0.129 0.000 1.033 144 N CA -2.368 50.602 53.050 -0.133 0.000 0.944 144 N CB 1.353 39.798 38.487 -0.069 0.000 1.113 144 N HN -0.031 nan 8.380 nan 0.000 0.502 145 P HA -0.172 nan 4.420 nan 0.000 0.213 145 P C -0.234 177.022 177.300 -0.074 0.000 1.170 145 P CA 1.412 64.452 63.100 -0.101 0.000 0.898 145 P CB -0.026 31.612 31.700 -0.103 0.000 0.787 146 Q N -0.559 119.198 119.800 -0.072 0.000 2.474 146 Q HA 0.165 4.505 4.340 -0.000 0.000 0.256 146 Q C 0.777 176.735 176.000 -0.070 0.000 1.048 146 Q CA 0.671 56.438 55.803 -0.060 0.000 0.922 146 Q CB 0.086 28.789 28.738 -0.058 0.000 1.288 146 Q HN 0.154 nan 8.270 nan 0.000 0.484 147 S N -0.464 115.198 115.700 -0.063 0.000 2.765 147 S HA -0.241 4.229 4.470 -0.000 0.000 0.266 147 S C -0.158 174.400 174.600 -0.070 0.000 1.302 147 S CA 1.268 59.423 58.200 -0.076 0.000 1.274 147 S CB -1.335 61.807 63.200 -0.098 0.000 1.559 147 S HN 0.972 nan 8.310 nan 0.000 0.658 148 Q N 1.448 121.218 119.800 -0.049 0.000 2.296 148 Q HA 0.561 4.901 4.340 -0.000 0.000 0.257 148 Q C 1.048 177.054 176.000 0.009 0.000 0.942 148 Q CA 1.050 56.842 55.803 -0.018 0.000 0.939 148 Q CB 0.632 29.361 28.738 -0.014 0.000 1.198 148 Q HN 1.599 nan 8.270 nan 0.000 0.429 149 G N 2.438 111.260 108.800 0.037 0.000 2.132 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 149 G C 0.412 175.339 174.900 0.045 0.000 0.989 149 G CA 0.114 45.242 45.100 0.047 0.000 0.676 149 G HN 0.577 nan 8.290 nan 0.000 0.522 150 V N 0.402 120.335 119.914 0.032 0.000 2.283 150 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 150 V C 2.960 179.085 176.094 0.052 0.000 1.039 150 V CA 2.377 64.693 62.300 0.027 0.000 1.016 150 V CB -0.605 31.209 31.823 -0.014 0.000 0.650 150 V HN 0.492 nan 8.190 nan 0.000 0.449 151 V N -0.022 119.925 119.914 0.054 0.000 2.287 151 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 151 V C 2.377 178.520 176.094 0.081 0.000 1.053 151 V CA 2.199 64.539 62.300 0.067 0.000 1.027 151 V CB -1.079 30.781 31.823 0.062 0.000 0.646 151 V HN 0.510 nan 8.190 nan 0.000 0.447 152 E N 1.122 121.375 120.200 0.088 0.000 2.058 152 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 152 E C 2.324 179.024 176.600 0.167 0.000 0.997 152 E CA 1.653 58.121 56.400 0.114 0.000 0.801 152 E CB -0.743 29.024 29.700 0.113 0.000 0.746 152 E HN 0.605 nan 8.360 nan 0.000 0.450 153 A N 0.812 123.707 122.820 0.124 0.000 1.883 153 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 153 A C 2.112 179.773 177.584 0.129 0.000 1.186 153 A CA 1.711 53.806 52.037 0.097 0.000 0.624 153 A CB -0.446 18.617 19.000 0.105 0.000 0.822 153 A HN 0.131 nan 8.150 nan 0.000 0.444 154 M N 0.219 119.930 119.600 0.186 0.000 2.106 154 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 154 M C 1.748 178.117 176.300 0.115 0.000 1.068 154 M CA 1.415 56.834 55.300 0.198 0.000 1.100 154 M CB -1.780 30.887 32.600 0.111 0.000 1.351 154 M HN 0.432 nan 8.290 nan 0.000 0.404 155 N N -0.030 118.704 118.700 0.057 0.000 2.091 155 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 155 N C 1.633 177.074 175.510 -0.115 0.000 1.021 155 N CA 1.322 54.348 53.050 -0.039 0.000 0.862 155 N CB -0.642 37.792 38.487 -0.088 0.000 1.018 155 N HN 0.540 nan 8.380 nan 0.000 0.429 156 H N -0.257 118.762 119.070 -0.084 0.000 2.333 156 H HA -0.013 4.543 4.556 -0.000 0.000 0.302 156 H C 1.799 177.047 175.328 -0.133 0.000 1.075 156 H CA 1.078 57.040 56.048 -0.143 0.000 1.348 156 H CB -0.237 29.381 29.762 -0.240 0.000 1.393 156 H HN 0.416 nan 8.280 nan 0.000 0.509 157 H N 0.462 119.604 119.070 0.120 0.000 2.353 157 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 157 H C 2.518 177.860 175.328 0.024 0.000 1.103 157 H CA 1.024 57.104 56.048 0.053 0.000 1.293 157 H CB -0.524 29.255 29.762 0.028 0.000 1.372 157 H HN 0.193 nan 8.280 nan 0.000 0.501 158 L N 1.510 122.808 121.223 0.125 0.000 2.012 158 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 158 L C 2.191 179.080 176.870 0.033 0.000 1.073 158 L CA 1.800 56.675 54.840 0.058 0.000 0.748 158 L CB -0.414 41.663 42.059 0.030 0.000 0.891 158 L HN 0.008 nan 8.230 nan 0.000 0.431 159 K N -0.717 119.687 120.400 0.007 0.000 2.057 159 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 159 K C 1.873 178.482 176.600 0.015 0.000 1.049 159 K CA 1.398 57.681 56.287 -0.006 0.000 0.931 159 K CB -0.247 32.225 32.500 -0.047 0.000 0.714 159 K HN 0.369 nan 8.250 nan 0.000 0.440 160 N N 1.000 119.722 118.700 0.035 0.000 2.104 160 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 160 N C 1.814 177.335 175.510 0.019 0.000 1.024 160 N CA 1.204 54.276 53.050 0.036 0.000 0.853 160 N CB -0.257 38.270 38.487 0.066 0.000 1.008 160 N HN 0.156 nan 8.380 nan 0.000 0.424 161 Q N 0.835 120.656 119.800 0.036 0.000 2.079 161 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 161 Q C 1.916 177.928 176.000 0.020 0.000 0.974 161 Q CA 0.927 56.745 55.803 0.026 0.000 0.840 161 Q CB -0.270 28.497 28.738 0.049 0.000 0.898 161 Q HN 0.295 nan 8.270 nan 0.000 0.430 162 I N 0.206 120.790 120.570 0.025 0.000 2.194 162 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 162 I C 2.310 178.434 176.117 0.011 0.000 1.093 162 I CA 1.685 62.998 61.300 0.023 0.000 1.355 162 I CB -1.451 36.559 38.000 0.016 0.000 1.046 162 I HN 0.302 nan 8.210 nan 0.000 0.413 163 S N 1.203 116.902 115.700 -0.001 0.000 2.359 163 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 163 S C 2.151 176.730 174.600 -0.036 0.000 1.035 163 S CA 1.282 59.474 58.200 -0.012 0.000 1.018 163 S CB -0.166 63.028 63.200 -0.011 0.000 0.876 163 S HN 0.414 nan 8.310 nan 0.000 0.448 164 R N 0.793 121.241 120.500 -0.087 0.000 2.193 164 R HA 0.076 4.416 4.340 -0.000 0.000 0.229 164 R C 2.006 178.247 176.300 -0.098 0.000 1.110 164 R CA 1.524 57.494 56.100 -0.217 0.000 0.988 164 R CB -0.449 29.564 30.300 -0.477 0.000 0.871 164 R HN 0.736 nan 8.270 nan 0.000 0.458 165 I N -2.959 117.615 120.570 0.006 0.000 4.050 165 I HA 0.262 4.432 4.170 -0.000 0.000 0.327 165 I C 1.554 177.705 176.117 0.056 0.000 1.473 165 I CA -0.327 61.022 61.300 0.082 0.000 1.124 165 I CB 0.396 38.470 38.000 0.122 0.000 1.129 165 I HN -0.217 nan 8.210 nan 0.000 0.428 166 R N 2.860 123.380 120.500 0.034 0.000 2.119 166 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 166 R C 1.475 177.793 176.300 0.030 0.000 1.146 166 R CA 2.509 58.626 56.100 0.028 0.000 0.962 166 R CB -0.485 29.826 30.300 0.018 0.000 0.863 166 R HN 0.576 nan 8.270 nan 0.000 0.442 167 E N -0.047 120.173 120.200 0.033 0.000 2.511 167 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 167 E C 1.227 177.844 176.600 0.027 0.000 1.066 167 E CA 0.535 56.952 56.400 0.028 0.000 0.871 167 E CB -0.070 29.647 29.700 0.030 0.000 0.863 167 E HN 0.504 nan 8.360 nan 0.000 0.520 168 Q N 0.002 119.821 119.800 0.032 0.000 2.425 168 Q HA 0.344 4.684 4.340 -0.000 0.000 0.204 168 Q C 0.025 176.039 176.000 0.024 0.000 0.933 168 Q CA 0.462 56.281 55.803 0.027 0.000 0.939 168 Q CB 0.626 29.384 28.738 0.033 0.000 1.044 168 Q HN 0.240 nan 8.270 nan 0.000 0.513 169 A N -0.181 122.654 122.820 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 -0.789 51.261 52.037 0.022 0.000 0.683 169 A CB 0.981 19.997 19.000 0.027 0.000 1.281 169 A HN -0.070 nan 8.150 nan 0.000 0.407 170 N N 0.496 119.206 118.700 0.016 0.000 2.124 170 N HA -0.001 4.739 4.740 -0.000 0.000 0.189 170 N C 1.040 176.558 175.510 0.013 0.000 1.050 170 N CA 1.981 55.039 53.050 0.013 0.000 0.848 170 N CB -0.804 37.690 38.487 0.011 0.000 1.027 170 N HN 0.921 nan 8.380 nan 0.000 0.435 171 T N 0.038 114.599 114.554 0.013 0.000 2.903 171 T HA 0.167 4.517 4.350 -0.000 0.000 0.314 171 T C 1.724 176.432 174.700 0.013 0.000 1.078 171 T CA -0.275 61.832 62.100 0.012 0.000 1.114 171 T CB 0.827 69.702 68.868 0.011 0.000 0.987 171 T HN 0.034 nan 8.240 nan 0.000 0.548 172 I N 0.831 121.406 120.570 0.009 0.000 2.406 172 I HA -0.097 4.073 4.170 -0.000 0.000 0.249 172 I C 2.470 178.592 176.117 0.008 0.000 1.122 172 I CA 1.022 62.326 61.300 0.008 0.000 1.431 172 I CB -0.391 37.610 38.000 0.002 0.000 1.087 172 I HN 0.731 nan 8.210 nan 0.000 0.424 173 E N 0.616 120.819 120.200 0.006 0.000 2.086 173 E HA -0.230 4.120 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 2.230 58.634 56.400 0.008 0.000 0.812 173 E CB -0.437 29.268 29.700 0.008 0.000 0.743 173 E HN 0.365 nan 8.360 nan 0.000 0.453 174 T N 0.259 114.827 114.554 0.023 0.000 2.732 174 T HA -0.076 4.273 4.350 -0.000 0.000 0.261 174 T C 1.860 176.584 174.700 0.040 0.000 1.040 174 T CA 0.839 62.958 62.100 0.031 0.000 1.145 174 T CB -0.272 68.612 68.868 0.027 0.000 0.866 174 T HN 0.021 nan 8.240 nan 0.000 0.427 175 I N 1.179 121.771 120.570 0.036 0.000 2.361 175 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 175 I C 2.238 178.385 176.117 0.050 0.000 1.133 175 I CA 0.795 62.121 61.300 0.044 0.000 1.413 175 I CB -0.316 37.705 38.000 0.035 0.000 1.073 175 I HN 0.029 nan 8.210 nan 0.000 0.424 176 V N 0.401 120.338 119.914 0.038 0.000 2.233 176 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 176 V C 2.446 178.577 176.094 0.062 0.000 1.050 176 V CA 2.167 64.490 62.300 0.038 0.000 1.010 176 V CB -0.642 31.190 31.823 0.016 0.000 0.637 176 V HN 0.368 nan 8.190 nan 0.000 0.444 177 L N -1.185 120.080 121.223 0.070 0.000 2.079 177 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 177 L C 2.523 179.470 176.870 0.127 0.000 1.081 177 L CA 1.801 56.699 54.840 0.097 0.000 0.752 177 L CB -0.538 41.574 42.059 0.088 0.000 0.896 177 L HN 0.338 nan 8.230 nan 0.000 0.433 178 M N -0.685 118.985 119.600 0.116 0.000 2.132 178 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 178 M C 2.547 178.963 176.300 0.193 0.000 1.065 178 M CA 1.797 57.190 55.300 0.155 0.000 1.122 178 M CB -0.479 32.196 32.600 0.126 0.000 1.365 178 M HN 0.305 nan 8.290 nan 0.000 0.411 179 A N -0.064 122.837 122.820 0.134 0.000 1.902 179 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 179 A C 2.250 179.892 177.584 0.096 0.000 1.181 179 A CA 1.594 53.699 52.037 0.112 0.000 0.623 179 A CB -1.021 18.022 19.000 0.072 0.000 0.818 179 A HN 0.287 nan 8.150 nan 0.000 0.443 180 V N -0.300 119.667 119.914 0.088 0.000 2.287 180 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 180 V C 2.475 178.604 176.094 0.058 0.000 1.053 180 V CA 2.609 64.933 62.300 0.040 0.000 1.027 180 V CB -1.092 30.763 31.823 0.053 0.000 0.646 180 V HN 0.867 nan 8.190 nan 0.000 0.447 181 H N -0.399 118.725 119.070 0.089 0.000 2.319 181 H HA -0.236 4.320 4.556 -0.000 0.000 0.297 181 H C 2.267 177.683 175.328 0.147 0.000 1.097 181 H CA 2.592 58.746 56.048 0.178 0.000 1.285 181 H CB -0.552 29.305 29.762 0.158 0.000 1.368 181 H HN 0.452 nan 8.280 nan 0.000 0.495 182 C N 0.248 119.607 119.300 0.098 0.000 2.413 182 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 182 C C 2.904 177.866 174.990 -0.046 0.000 1.248 182 C CA 1.339 60.379 59.018 0.035 0.000 1.742 182 C CB -1.000 26.832 27.740 0.154 0.000 2.017 182 C HN 0.649 nan 8.230 nan 0.000 0.481 183 M N 0.700 120.264 119.600 -0.059 0.000 2.229 183 M HA -0.086 4.393 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 1.373 56.607 55.300 -0.110 0.000 1.114 183 M CB -0.531 32.008 32.600 -0.102 0.000 1.387 183 M HN 0.431 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 0.019 4.759 4.740 -0.000 0.000 0.177 184 N C 1.029 176.179 175.510 -0.599 0.000 1.024 184 N CA 1.161 53.891 53.050 -0.534 0.000 0.893 184 N CB 0.149 38.162 38.487 -0.789 0.000 0.980 184 N HN 0.260 nan 8.380 nan 0.000 0.439 185 F N 0.133 119.937 119.950 -0.244 0.000 2.752 185 F HA 0.308 4.834 4.527 -0.000 0.000 0.310 185 F C 1.447 177.114 175.800 -0.221 0.000 1.097 185 F CA 0.148 57.991 58.000 -0.261 0.000 1.238 185 F CB 0.656 39.377 39.000 -0.465 0.000 1.061 185 F HN -0.193 nan 8.300 nan 0.000 0.591 186 K N 0.249 120.621 120.400 -0.047 0.000 2.402 186 K HA 0.281 4.601 4.320 -0.000 0.000 0.203 186 K C 0.229 176.836 176.600 0.012 0.000 1.077 186 K CA 0.053 56.332 56.287 -0.013 0.000 1.051 186 K CB 0.685 33.181 32.500 -0.006 0.000 0.907 186 K HN 0.125 nan 8.250 nan 0.000 0.554 187 R N 1.640 122.124 120.500 -0.026 0.000 2.254 187 R HA 0.294 4.634 4.340 -0.000 0.000 0.318 187 R C -0.087 176.188 176.300 -0.041 0.000 1.031 187 R CA -0.224 55.859 56.100 -0.027 0.000 0.905 187 R CB 1.282 31.545 30.300 -0.062 0.000 1.050 187 R HN -0.051 nan 8.270 nan 0.000 0.456 188 R N 1.456 121.941 120.500 -0.025 0.000 2.621 188 R HA 0.602 4.942 4.340 -0.000 0.000 0.292 188 R C -0.658 175.618 176.300 -0.040 0.000 0.969 188 R CA -0.298 55.773 56.100 -0.048 0.000 0.887 188 R CB 1.873 32.140 30.300 -0.055 0.000 1.180 188 R HN 0.840 nan 8.270 nan 0.000 0.450 189 G N 1.079 109.846 108.800 -0.055 0.000 2.452 189 G HA2 0.401 4.361 3.960 -0.000 0.000 0.224 189 G HA3 0.401 4.361 3.960 -0.000 0.000 0.224 189 G C -0.144 174.724 174.900 -0.053 0.000 1.208 189 G CA 0.048 45.121 45.100 -0.044 0.000 0.946 189 G HN 1.130 nan 8.290 nan 0.000 0.481 190 G N -0.961 107.810 108.800 -0.048 0.000 2.645 190 G HA2 0.113 4.072 3.960 -0.000 0.000 0.239 190 G HA3 0.113 4.072 3.960 -0.000 0.000 0.239 190 G C 1.056 175.931 174.900 -0.041 0.000 1.331 190 G CA 0.653 45.723 45.100 -0.049 0.000 0.890 190 G HN 1.884 nan 8.290 nan 0.000 0.572 191 I N 1.148 121.694 120.570 -0.041 0.000 2.142 191 I HA 0.144 4.313 4.170 -0.000 0.000 0.240 191 I C 2.581 178.680 176.117 -0.032 0.000 1.078 191 I CA 3.091 64.370 61.300 -0.034 0.000 1.343 191 I CB -0.708 37.271 38.000 -0.034 0.000 1.046 191 I HN 1.115 nan 8.210 nan 0.000 0.405 192 G N -0.471 108.306 108.800 -0.038 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 -0.030 174.842 174.900 -0.047 0.000 1.155 192 G CA 0.067 45.145 45.100 -0.036 0.000 0.876 192 G HN 0.412 nan 8.290 nan 0.000 0.535 193 D N 0.662 121.033 120.400 -0.048 0.000 2.755 193 D HA -0.167 4.473 4.640 -0.000 0.000 0.227 193 D C 0.806 177.041 176.300 -0.108 0.000 1.211 193 D CA 1.180 55.143 54.000 -0.062 0.000 0.663 193 D CB -1.000 39.775 40.800 -0.041 0.000 0.983 193 D HN 0.633 nan 8.370 nan 0.000 0.407 194 M N -2.435 117.104 119.600 -0.102 0.000 2.690 194 M HA 0.514 4.994 4.480 -0.000 0.000 0.302 194 M C 0.523 176.759 176.300 -0.107 0.000 1.234 194 M CA -0.997 54.229 55.300 -0.123 0.000 0.853 194 M CB 1.984 34.526 32.600 -0.097 0.000 1.748 194 M HN -0.064 nan 8.290 nan 0.000 0.469 195 T N -2.371 112.119 114.554 -0.106 0.000 2.882 195 T HA 0.388 4.737 4.350 -0.000 0.000 0.287 195 T C -2.222 172.417 174.700 -0.102 0.000 1.014 195 T CA -1.348 60.692 62.100 -0.100 0.000 1.049 195 T CB 0.675 69.493 68.868 -0.084 0.000 1.001 195 T HN 0.483 nan 8.240 nan 0.000 0.525 196 P HA -0.149 nan 4.420 nan 0.000 0.216 196 P C 1.962 179.254 177.300 -0.014 0.000 1.153 196 P CA 1.283 64.340 63.100 -0.072 0.000 0.858 196 P CB -0.153 31.484 31.700 -0.105 0.000 0.789 197 S N -0.562 115.101 115.700 -0.061 0.000 2.359 197 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 197 S C 1.863 176.404 174.600 -0.098 0.000 1.039 197 S CA 1.724 59.871 58.200 -0.087 0.000 1.042 197 S CB -0.861 62.098 63.200 -0.402 0.000 0.915 197 S HN 0.180 nan 8.310 nan 0.000 0.439 198 E N 0.362 120.524 120.200 -0.062 0.000 2.058 198 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 198 E C 2.494 179.050 176.600 -0.074 0.000 0.997 198 E CA 1.109 57.484 56.400 -0.043 0.000 0.801 198 E CB -0.224 29.453 29.700 -0.039 0.000 0.746 198 E HN 0.435 nan 8.360 nan 0.000 0.450 199 R N 0.542 120.989 120.500 -0.088 0.000 2.081 199 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 199 R C 2.478 178.698 176.300 -0.133 0.000 1.131 199 R CA 1.040 57.085 56.100 -0.092 0.000 0.960 199 R CB -0.239 30.012 30.300 -0.081 0.000 0.856 199 R HN 0.133 nan 8.270 nan 0.000 0.436 200 L N 0.825 121.917 121.223 -0.219 0.000 1.994 200 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 200 L C 1.962 178.649 176.870 -0.305 0.000 1.071 200 L CA 1.651 56.248 54.840 -0.406 0.000 0.745 200 L CB -0.530 41.056 42.059 -0.788 0.000 0.892 200 L HN 0.114 nan 8.230 nan 0.000 0.431 201 I N 0.365 120.808 120.570 -0.211 0.000 2.208 201 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 201 I C 2.345 178.427 176.117 -0.057 0.000 1.097 201 I CA 1.716 62.968 61.300 -0.080 0.000 1.363 201 I CB -0.729 37.263 38.000 -0.013 0.000 1.051 201 I HN 0.458 nan 8.210 nan 0.000 0.413 202 N N -0.257 118.405 118.700 -0.064 0.000 2.188 202 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 202 N C 1.876 177.360 175.510 -0.043 0.000 1.018 202 N CA 1.294 54.319 53.050 -0.042 0.000 0.858 202 N CB -0.047 38.416 38.487 -0.041 0.000 0.989 202 N HN 0.243 nan 8.380 nan 0.000 0.426 203 M N -0.387 119.175 119.600 -0.063 0.000 2.132 203 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 203 M C 1.813 178.093 176.300 -0.033 0.000 1.065 203 M CA 1.098 56.370 55.300 -0.045 0.000 1.122 203 M CB -0.260 32.313 32.600 -0.045 0.000 1.365 203 M HN 0.208 nan 8.290 nan 0.000 0.411 204 I N -0.133 120.407 120.570 -0.049 0.000 2.286 204 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 204 I C 2.201 178.318 176.117 0.000 0.000 1.115 204 I CA 1.384 62.676 61.300 -0.013 0.000 1.392 204 I CB -0.634 37.370 38.000 0.007 0.000 1.065 204 I HN 0.334 nan 8.210 nan 0.000 0.418 205 T N -0.413 114.138 114.554 -0.006 0.000 2.821 205 T HA -0.090 4.259 4.350 -0.000 0.000 0.267 205 T C 1.128 175.825 174.700 -0.003 0.000 1.046 205 T CA 1.454 63.553 62.100 -0.002 0.000 1.139 205 T CB -0.475 68.392 68.868 -0.002 0.000 0.871 205 T HN 0.545 nan 8.240 nan 0.000 0.454 206 T N 0.000 114.550 114.554 -0.007 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