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 3gdt_1_D DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFENR KFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGXXXXXXX XXXXXRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR CGQQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.578 176.600 -0.037 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.524 32.500 0.040 0.000 1.064 4 A N 0.727 123.518 122.820 -0.049 0.000 2.280 4 A HA 0.484 4.803 4.320 -0.001 0.000 0.268 4 A C 0.330 177.864 177.584 -0.083 0.000 1.111 4 A CA 0.158 52.151 52.037 -0.074 0.000 0.814 4 A CB 0.003 18.949 19.000 -0.089 0.000 1.093 4 A HN 0.676 nan 8.150 nan 0.000 0.498 5 T N -2.260 112.248 114.554 -0.076 0.000 2.788 5 T HA 0.295 4.645 4.350 -0.001 0.000 0.287 5 T C 0.738 175.424 174.700 -0.024 0.000 1.007 5 T CA 0.210 62.290 62.100 -0.034 0.000 1.005 5 T CB 0.025 68.906 68.868 0.022 0.000 1.012 5 T HN 0.414 nan 8.240 nan 0.000 0.530 6 Y N 0.404 120.795 120.300 0.151 0.000 2.224 6 Y HA -0.002 4.547 4.550 -0.001 0.000 0.289 6 Y C 2.688 178.583 175.900 -0.009 0.000 1.146 6 Y CA 1.227 59.356 58.100 0.048 0.000 1.182 6 Y CB -0.722 37.890 38.460 0.254 0.000 0.983 6 Y HN 0.737 nan 8.280 nan 0.000 0.524 7 K N 0.709 121.213 120.400 0.173 0.000 2.026 7 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 7 K C 1.777 178.331 176.600 -0.077 0.000 1.048 7 K CA 1.964 58.205 56.287 -0.076 0.000 0.929 7 K CB -0.126 32.131 32.500 -0.405 0.000 0.713 7 K HN 0.387 nan 8.250 nan 0.000 0.439 8 E N 0.026 120.178 120.200 -0.079 0.000 2.072 8 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 8 E C 2.166 178.689 176.600 -0.128 0.000 0.985 8 E CA 1.171 57.517 56.400 -0.090 0.000 0.801 8 E CB 0.037 29.688 29.700 -0.083 0.000 0.750 8 E HN 0.286 nan 8.360 nan 0.000 0.452 9 R N 0.488 120.837 120.500 -0.251 0.000 2.115 9 R HA -0.049 4.291 4.340 -0.001 0.000 0.230 9 R C 2.308 178.461 176.300 -0.246 0.000 1.111 9 R CA 1.007 56.852 56.100 -0.425 0.000 0.976 9 R CB -0.235 29.411 30.300 -1.089 0.000 0.870 9 R HN 0.097 nan 8.270 nan 0.000 0.445 10 A N 1.189 123.939 122.820 -0.116 0.000 1.969 10 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 10 A C 2.271 179.915 177.584 0.099 0.000 1.169 10 A CA 1.551 53.673 52.037 0.142 0.000 0.635 10 A CB -0.424 18.690 19.000 0.189 0.000 0.810 10 A HN 0.375 nan 8.150 nan 0.000 0.445 11 A N -0.748 122.089 122.820 0.028 0.000 2.119 11 A HA 0.088 4.407 4.320 -0.001 0.000 0.216 11 A C 2.135 179.731 177.584 0.020 0.000 1.152 11 A CA 2.008 54.058 52.037 0.021 0.000 0.708 11 A CB -0.586 18.409 19.000 -0.008 0.000 0.805 11 A HN 0.708 nan 8.150 nan 0.000 0.460 12 T N -4.723 109.840 114.554 0.014 0.000 2.959 12 T HA 0.178 4.528 4.350 -0.001 0.000 0.254 12 T C 0.637 175.343 174.700 0.011 0.000 1.003 12 T CA 0.062 62.159 62.100 -0.006 0.000 0.950 12 T CB -0.531 68.307 68.868 -0.050 0.000 1.090 12 T HN 0.430 nan 8.240 nan 0.000 0.503 13 H N 4.041 123.123 119.070 0.019 0.000 3.001 13 H HA 0.179 4.735 4.556 -0.001 0.000 0.334 13 H C -1.004 174.360 175.328 0.060 0.000 1.034 13 H CA -0.683 55.406 56.048 0.068 0.000 1.420 13 H CB 1.097 30.977 29.762 0.197 0.000 1.405 13 H HN 0.035 nan 8.280 nan 0.000 0.593 14 P HA -0.077 nan 4.420 nan 0.000 0.225 14 P C 0.035 177.438 177.300 0.172 0.000 1.156 14 P CA 0.511 63.608 63.100 -0.005 0.000 0.787 14 P CB 0.478 32.115 31.700 -0.104 0.000 0.802 15 S N 0.577 116.550 115.700 0.454 0.000 2.452 15 S HA 0.338 4.808 4.470 -0.001 0.000 0.284 15 S C -1.722 173.003 174.600 0.209 0.000 1.171 15 S CA -1.688 56.705 58.200 0.322 0.000 1.064 15 S CB 0.963 64.341 63.200 0.297 0.000 0.967 15 S HN -0.183 nan 8.310 nan 0.000 0.484 16 P HA -0.094 nan 4.420 nan 0.000 0.218 16 P C 1.346 178.676 177.300 0.050 0.000 1.148 16 P CA 0.712 63.867 63.100 0.091 0.000 0.822 16 P CB 0.075 31.820 31.700 0.077 0.000 0.784 17 V N -0.109 119.818 119.914 0.022 0.000 2.453 17 V HA -0.188 3.932 4.120 -0.001 0.000 0.247 17 V C 2.442 178.465 176.094 -0.118 0.000 1.048 17 V CA 2.035 64.313 62.300 -0.036 0.000 1.049 17 V CB -1.817 29.974 31.823 -0.054 0.000 0.672 17 V HN 0.090 nan 8.190 nan 0.000 0.457 18 A N 0.367 123.080 122.820 -0.178 0.000 1.898 18 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 18 A C 2.437 179.912 177.584 -0.183 0.000 1.181 18 A CA 1.975 53.773 52.037 -0.397 0.000 0.620 18 A CB -0.794 17.731 19.000 -0.793 0.000 0.819 18 A HN 0.554 nan 8.150 nan 0.000 0.442 19 A N -0.180 122.671 122.820 0.052 0.000 1.933 19 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 19 A C 2.129 179.792 177.584 0.132 0.000 1.175 19 A CA 2.025 54.186 52.037 0.205 0.000 0.628 19 A CB -0.451 18.657 19.000 0.181 0.000 0.814 19 A HN 0.564 nan 8.150 nan 0.000 0.444 20 K N -0.823 119.605 120.400 0.047 0.000 2.057 20 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 20 K C 1.893 178.495 176.600 0.004 0.000 1.049 20 K CA 1.507 57.813 56.287 0.032 0.000 0.931 20 K CB -0.261 32.245 32.500 0.010 0.000 0.714 20 K HN 0.339 nan 8.250 nan 0.000 0.440 21 L N 0.477 121.646 121.223 -0.089 0.000 2.027 21 L HA -0.061 4.279 4.340 -0.001 0.000 0.206 21 L C 1.851 178.639 176.870 -0.136 0.000 1.074 21 L CA 1.616 56.355 54.840 -0.169 0.000 0.745 21 L CB -0.599 41.255 42.059 -0.342 0.000 0.898 21 L HN 0.101 nan 8.230 nan 0.000 0.433 22 F N 0.145 120.062 119.950 -0.056 0.000 2.161 22 F HA -0.204 4.323 4.527 -0.001 0.000 0.300 22 F C 2.396 178.239 175.800 0.071 0.000 1.089 22 F CA 1.614 59.605 58.000 -0.015 0.000 1.282 22 F CB -1.077 37.955 39.000 0.053 0.000 1.010 22 F HN 0.259 nan 8.300 nan 0.000 0.485 23 N N 0.285 119.141 118.700 0.261 0.000 2.142 23 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 23 N C 1.942 177.564 175.510 0.187 0.000 1.023 23 N CA 1.016 54.203 53.050 0.228 0.000 0.852 23 N CB -0.302 38.281 38.487 0.160 0.000 0.998 23 N HN 0.170 nan 8.380 nan 0.000 0.424 24 I N 0.161 120.793 120.570 0.103 0.000 2.208 24 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 24 I C 1.974 178.112 176.117 0.035 0.000 1.097 24 I CA 1.092 62.427 61.300 0.058 0.000 1.363 24 I CB -0.189 37.832 38.000 0.034 0.000 1.051 24 I HN 0.218 nan 8.210 nan 0.000 0.413 25 M N -0.643 118.972 119.600 0.025 0.000 2.086 25 M HA -0.258 4.222 4.480 -0.001 0.000 0.261 25 M C 2.461 178.842 176.300 0.135 0.000 1.067 25 M CA 1.987 57.277 55.300 -0.016 0.000 1.116 25 M CB -0.786 31.656 32.600 -0.263 0.000 1.348 25 M HN 0.274 nan 8.290 nan 0.000 0.407 26 H N 0.521 119.731 119.070 0.233 0.000 2.321 26 H HA -0.111 4.445 4.556 -0.001 0.000 0.300 26 H C 1.759 177.170 175.328 0.139 0.000 1.087 26 H CA 2.197 58.455 56.048 0.349 0.000 1.319 26 H CB -0.005 29.955 29.762 0.330 0.000 1.379 26 H HN 0.403 nan 8.280 nan 0.000 0.501 27 E N 0.123 120.271 120.200 -0.087 0.000 2.072 27 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 27 E C 1.664 178.142 176.600 -0.204 0.000 0.985 27 E CA 1.183 57.489 56.400 -0.157 0.000 0.801 27 E CB 0.085 29.794 29.700 0.015 0.000 0.750 27 E HN 0.501 nan 8.360 nan 0.000 0.452 28 K N 0.358 120.645 120.400 -0.188 0.000 2.404 28 K HA 0.065 4.385 4.320 -0.001 0.000 0.194 28 K C -0.293 176.054 176.600 -0.421 0.000 1.023 28 K CA 0.019 56.179 56.287 -0.213 0.000 1.094 28 K CB 0.433 32.872 32.500 -0.101 0.000 0.841 28 K HN 0.054 nan 8.250 nan 0.000 0.523 29 Q N 0.823 120.177 119.800 -0.742 0.000 2.452 29 Q HA -0.191 4.148 4.340 -0.001 0.000 0.318 29 Q C -0.582 174.716 176.000 -1.171 0.000 1.386 29 Q CA 0.759 55.515 55.803 -1.745 0.000 0.872 29 Q CB -1.746 26.107 28.738 -1.474 0.000 1.151 29 Q HN 0.238 nan 8.270 nan 0.000 0.417 30 T N -0.133 114.128 114.554 -0.488 0.000 2.956 30 T HA 0.527 4.876 4.350 -0.001 0.000 0.312 30 T C -0.523 174.241 174.700 0.107 0.000 1.151 30 T CA -0.354 61.728 62.100 -0.030 0.000 1.024 30 T CB 0.928 69.757 68.868 -0.065 0.000 1.140 30 T HN 0.387 nan 8.240 nan 0.000 0.473 31 N N 3.629 122.443 118.700 0.190 0.000 2.299 31 N HA 0.241 4.981 4.740 -0.001 0.000 0.246 31 N C -0.561 174.988 175.510 0.066 0.000 1.254 31 N CA -0.497 52.589 53.050 0.060 0.000 0.879 31 N CB 0.130 38.687 38.487 0.116 0.000 1.214 31 N HN 0.397 nan 8.380 nan 0.000 0.510 32 L N 0.789 122.053 121.223 0.069 0.000 2.292 32 L HA 0.524 4.863 4.340 -0.001 0.000 0.284 32 L C -0.653 176.222 176.870 0.008 0.000 1.065 32 L CA -0.844 54.031 54.840 0.058 0.000 0.806 32 L CB 1.036 43.140 42.059 0.074 0.000 1.175 32 L HN 0.362 nan 8.230 nan 0.000 0.431 33 C N 5.647 124.955 119.300 0.013 0.000 2.345 33 C HA 0.875 5.335 4.460 -0.001 0.000 0.323 33 C C 0.312 175.294 174.990 -0.013 0.000 1.276 33 C CA -0.491 58.532 59.018 0.009 0.000 1.543 33 C CB -0.126 27.652 27.740 0.064 0.000 2.211 33 C HN 1.045 nan 8.230 nan 0.000 0.493 34 A N 4.836 127.624 122.820 -0.055 0.000 2.276 34 A HA 0.604 4.923 4.320 -0.001 0.000 0.300 34 A C 0.182 177.756 177.584 -0.017 0.000 1.235 34 A CA 0.021 52.022 52.037 -0.060 0.000 0.867 34 A CB 0.593 19.521 19.000 -0.120 0.000 1.137 34 A HN 1.139 nan 8.150 nan 0.000 0.527 35 S N 3.486 119.207 115.700 0.035 0.000 2.423 35 S HA 0.539 5.009 4.470 -0.001 0.000 0.317 35 S C -0.549 174.126 174.600 0.125 0.000 1.065 35 S CA -0.512 57.751 58.200 0.105 0.000 1.111 35 S CB -0.578 62.697 63.200 0.124 0.000 0.968 35 S HN 0.550 nan 8.310 nan 0.000 0.474 36 L N 5.652 126.922 121.223 0.079 0.000 2.280 36 L HA 0.506 4.846 4.340 -0.001 0.000 0.287 36 L C -0.465 176.366 176.870 -0.064 0.000 1.023 36 L CA -0.740 54.053 54.840 -0.078 0.000 0.819 36 L CB 1.246 43.157 42.059 -0.246 0.000 1.212 36 L HN 0.626 nan 8.230 nan 0.000 0.420 37 D N 3.941 124.241 120.400 -0.167 0.000 2.458 37 D HA 0.366 5.005 4.640 -0.001 0.000 0.258 37 D C -0.384 175.866 176.300 -0.083 0.000 1.134 37 D CA -0.307 53.532 54.000 -0.269 0.000 0.915 37 D CB 1.528 42.031 40.800 -0.494 0.000 1.028 37 D HN 0.226 nan 8.370 nan 0.000 0.508 38 V N -0.460 119.405 119.914 -0.083 0.000 3.046 38 V HA 0.538 4.658 4.120 -0.001 0.000 0.316 38 V C 1.327 177.409 176.094 -0.020 0.000 1.104 38 V CA -1.248 61.018 62.300 -0.056 0.000 1.006 38 V CB 2.444 34.190 31.823 -0.130 0.000 1.058 38 V HN 0.373 nan 8.190 nan 0.000 0.440 39 R N 0.661 121.158 120.500 -0.005 0.000 2.119 39 R HA 0.107 4.446 4.340 -0.001 0.000 0.222 39 R C 0.805 177.116 176.300 0.018 0.000 1.088 39 R CA 1.383 57.490 56.100 0.011 0.000 0.984 39 R CB 0.045 30.353 30.300 0.013 0.000 0.884 39 R HN 1.008 nan 8.270 nan 0.000 0.447 40 T N -3.672 110.883 114.554 0.002 0.000 2.908 40 T HA 0.247 4.596 4.350 -0.001 0.000 0.290 40 T C 0.733 175.426 174.700 -0.011 0.000 1.034 40 T CA -0.791 61.310 62.100 0.003 0.000 1.010 40 T CB 2.007 70.872 68.868 -0.005 0.000 1.068 40 T HN -0.119 nan 8.240 nan 0.000 0.481 41 T N 0.997 115.546 114.554 -0.009 0.000 2.759 41 T HA -0.102 4.248 4.350 -0.001 0.000 0.269 41 T C 1.826 176.500 174.700 -0.043 0.000 1.042 41 T CA 1.615 63.697 62.100 -0.030 0.000 1.140 41 T CB -0.323 68.513 68.868 -0.054 0.000 0.864 41 T HN 0.768 nan 8.240 nan 0.000 0.455 42 K N 1.008 121.386 120.400 -0.037 0.000 2.032 42 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 42 K C 2.238 178.811 176.600 -0.046 0.000 1.048 42 K CA 1.645 57.910 56.287 -0.037 0.000 0.927 42 K CB -0.060 32.423 32.500 -0.028 0.000 0.712 42 K HN 0.400 nan 8.250 nan 0.000 0.441 43 E N 0.335 120.504 120.200 -0.051 0.000 2.106 43 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 43 E C 2.022 178.551 176.600 -0.119 0.000 0.984 43 E CA 0.939 57.293 56.400 -0.076 0.000 0.806 43 E CB -0.081 29.575 29.700 -0.073 0.000 0.750 43 E HN 0.218 nan 8.360 nan 0.000 0.458 44 L N 1.082 122.241 121.223 -0.106 0.000 1.994 44 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 44 L C 2.068 178.880 176.870 -0.097 0.000 1.071 44 L CA 1.609 56.377 54.840 -0.121 0.000 0.745 44 L CB -0.410 41.605 42.059 -0.073 0.000 0.892 44 L HN 0.095 nan 8.230 nan 0.000 0.431 45 L N -0.529 120.656 121.223 -0.062 0.000 2.131 45 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 45 L C 2.594 179.441 176.870 -0.038 0.000 1.092 45 L CA 1.601 56.420 54.840 -0.034 0.000 0.759 45 L CB -0.783 41.261 42.059 -0.025 0.000 0.903 45 L HN 0.493 nan 8.230 nan 0.000 0.435 46 E N 1.019 121.186 120.200 -0.055 0.000 2.051 46 E HA -0.227 4.123 4.350 -0.001 0.000 0.192 46 E C 2.350 178.901 176.600 -0.081 0.000 0.991 46 E CA 1.260 57.628 56.400 -0.053 0.000 0.799 46 E CB -0.040 29.629 29.700 -0.052 0.000 0.748 46 E HN 0.479 nan 8.360 nan 0.000 0.449 47 L N 0.493 121.639 121.223 -0.129 0.000 2.093 47 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 47 L C 2.606 179.372 176.870 -0.173 0.000 1.085 47 L CA 0.616 55.352 54.840 -0.173 0.000 0.755 47 L CB -0.270 41.605 42.059 -0.306 0.000 0.904 47 L HN 0.095 nan 8.230 nan 0.000 0.435 48 V N -0.067 119.758 119.914 -0.149 0.000 2.358 48 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 48 V C 2.501 178.507 176.094 -0.146 0.000 1.047 48 V CA 1.925 64.135 62.300 -0.150 0.000 1.035 48 V CB -0.431 31.373 31.823 -0.031 0.000 0.658 48 V HN 0.455 nan 8.190 nan 0.000 0.452 49 E N 1.132 121.285 120.200 -0.078 0.000 2.085 49 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 49 E C 2.068 178.511 176.600 -0.262 0.000 0.994 49 E CA 1.865 58.213 56.400 -0.086 0.000 0.801 49 E CB -0.441 29.272 29.700 0.022 0.000 0.743 49 E HN 0.521 nan 8.360 nan 0.000 0.453 50 A N -0.096 122.617 122.820 -0.179 0.000 1.968 50 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 50 A C 2.152 179.610 177.584 -0.210 0.000 1.169 50 A CA 1.133 53.072 52.037 -0.164 0.000 0.638 50 A CB -0.340 18.604 19.000 -0.093 0.000 0.812 50 A HN 0.337 nan 8.150 nan 0.000 0.446 51 L N -1.198 119.878 121.223 -0.244 0.000 2.477 51 L HA 0.121 4.461 4.340 -0.001 0.000 0.220 51 L C 2.635 179.307 176.870 -0.328 0.000 1.106 51 L CA 0.413 55.107 54.840 -0.243 0.000 0.851 51 L CB -0.479 41.444 42.059 -0.226 0.000 0.994 51 L HN 0.439 nan 8.230 nan 0.000 0.462 52 G N 1.942 110.464 108.800 -0.464 0.000 2.649 52 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.220 52 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.220 52 G C -0.723 174.093 174.900 -0.140 0.000 1.189 52 G CA 1.129 45.999 45.100 -0.382 0.000 0.777 52 G HN 0.295 nan 8.290 nan 0.000 0.602 53 P HA -0.027 nan 4.420 nan 0.000 0.219 53 P C 1.538 178.831 177.300 -0.012 0.000 1.146 53 P CA 1.241 64.344 63.100 0.006 0.000 0.808 53 P CB 0.144 31.838 31.700 -0.010 0.000 0.779 54 K N -0.840 119.521 120.400 -0.066 0.000 2.358 54 K HA 0.238 4.557 4.320 -0.001 0.000 0.197 54 K C 1.073 177.644 176.600 -0.048 0.000 1.025 54 K CA -0.042 56.216 56.287 -0.049 0.000 1.104 54 K CB 0.106 32.584 32.500 -0.037 0.000 0.855 54 K HN 0.347 nan 8.250 nan 0.000 0.531 55 I N -2.798 117.729 120.570 -0.072 0.000 2.797 55 I HA 0.307 4.476 4.170 -0.001 0.000 0.307 55 I C 1.178 177.294 176.117 -0.001 0.000 1.033 55 I CA -1.044 60.210 61.300 -0.077 0.000 1.071 55 I CB 1.938 39.816 38.000 -0.204 0.000 1.255 55 I HN -0.095 nan 8.210 nan 0.000 0.445 56 C N 2.488 121.790 119.300 0.004 0.000 3.019 56 C HA 0.647 5.107 4.460 -0.001 0.000 0.295 56 C C 0.069 175.115 174.990 0.093 0.000 1.256 56 C CA -0.214 58.831 59.018 0.044 0.000 1.706 56 C CB -0.427 27.291 27.740 -0.037 0.000 2.153 56 C HN 0.738 nan 8.230 nan 0.000 0.618 57 L N 0.643 121.894 121.223 0.046 0.000 2.505 57 L HA 0.759 5.098 4.340 -0.001 0.000 0.259 57 L C -1.510 175.369 176.870 0.015 0.000 0.952 57 L CA -0.615 54.281 54.840 0.093 0.000 0.840 57 L CB 1.976 44.076 42.059 0.068 0.000 1.358 57 L HN 0.223 nan 8.230 nan 0.000 0.409 58 L N 3.976 125.242 121.223 0.073 0.000 2.305 58 L HA 0.574 4.914 4.340 -0.001 0.000 0.284 58 L C -0.765 176.156 176.870 0.086 0.000 1.013 58 L CA -0.158 54.669 54.840 -0.020 0.000 0.819 58 L CB 1.207 43.211 42.059 -0.090 0.000 1.227 58 L HN 0.696 nan 8.230 nan 0.000 0.417 59 K N 3.823 124.226 120.400 0.005 0.000 2.264 59 K HA 0.434 4.754 4.320 -0.001 0.000 0.277 59 K C -0.406 176.094 176.600 -0.167 0.000 1.067 59 K CA -0.334 55.843 56.287 -0.183 0.000 0.900 59 K CB 0.592 32.910 32.500 -0.303 0.000 1.124 59 K HN 0.832 nan 8.250 nan 0.000 0.469 60 T N 1.086 115.536 114.554 -0.173 0.000 2.902 60 T HA 0.280 4.630 4.350 -0.001 0.000 0.280 60 T C -0.218 174.281 174.700 -0.334 0.000 0.992 60 T CA -0.570 61.494 62.100 -0.060 0.000 1.015 60 T CB 0.902 69.850 68.868 0.133 0.000 1.044 60 T HN 0.643 nan 8.240 nan 0.000 0.520 61 H N 0.469 119.497 119.070 -0.070 0.000 2.429 61 H HA 0.345 4.900 4.556 -0.001 0.000 0.231 61 H C 1.195 176.464 175.328 -0.098 0.000 1.416 61 H CA -0.490 55.491 56.048 -0.111 0.000 1.443 61 H CB 0.358 30.059 29.762 -0.101 0.000 1.591 61 H HN 0.539 nan 8.280 nan 0.000 0.507 62 V N -1.928 117.943 119.914 -0.071 0.000 2.594 62 V HA -0.182 3.938 4.120 -0.001 0.000 0.253 62 V C 1.503 177.424 176.094 -0.288 0.000 1.069 62 V CA 1.734 63.946 62.300 -0.148 0.000 1.082 62 V CB 0.158 31.791 31.823 -0.316 0.000 0.680 62 V HN 0.442 nan 8.190 nan 0.000 0.469 63 D N 1.378 121.568 120.400 -0.350 0.000 2.264 63 D HA -0.034 4.605 4.640 -0.001 0.000 0.208 63 D C 1.895 178.152 176.300 -0.071 0.000 0.966 63 D CA 1.975 55.805 54.000 -0.284 0.000 0.864 63 D CB 0.013 40.660 40.800 -0.255 0.000 0.933 63 D HN 0.798 nan 8.370 nan 0.000 0.499 64 I N -2.393 118.164 120.570 -0.023 0.000 3.883 64 I HA 0.148 4.318 4.170 -0.001 0.000 0.326 64 I C 0.435 176.579 176.117 0.045 0.000 1.283 64 I CA -0.227 61.082 61.300 0.014 0.000 1.161 64 I CB 0.032 38.034 38.000 0.004 0.000 1.012 64 I HN -0.264 nan 8.210 nan 0.000 0.421 65 L N 2.354 123.624 121.223 0.078 0.000 2.426 65 L HA 0.127 4.467 4.340 -0.001 0.000 0.271 65 L C 1.719 178.669 176.870 0.133 0.000 1.169 65 L CA 0.136 55.047 54.840 0.119 0.000 0.836 65 L CB 1.352 43.533 42.059 0.204 0.000 1.112 65 L HN 0.342 nan 8.230 nan 0.000 0.465 66 T N -3.421 111.192 114.554 0.099 0.000 3.057 66 T HA 0.014 4.363 4.350 -0.001 0.000 0.254 66 T C 0.452 175.208 174.700 0.094 0.000 1.094 66 T CA 0.320 62.472 62.100 0.086 0.000 1.088 66 T CB -0.104 68.795 68.868 0.052 0.000 0.934 66 T HN 0.696 nan 8.240 nan 0.000 0.497 67 D N 0.264 120.724 120.400 0.101 0.000 2.895 67 D HA 0.220 4.859 4.640 -0.001 0.000 0.350 67 D C -0.401 175.949 176.300 0.082 0.000 1.389 67 D CA -1.043 53.000 54.000 0.072 0.000 0.812 67 D CB -1.117 39.696 40.800 0.021 0.000 1.164 67 D HN 0.379 nan 8.370 nan 0.000 0.455 68 F N 2.456 122.429 119.950 0.038 0.000 2.518 68 F HA 0.427 4.954 4.527 -0.001 0.000 0.359 68 F C 0.148 175.935 175.800 -0.020 0.000 1.118 68 F CA 0.226 58.250 58.000 0.039 0.000 1.287 68 F CB 0.768 39.880 39.000 0.187 0.000 1.132 68 F HN 0.138 nan 8.300 nan 0.000 0.587 69 S N 6.278 121.352 115.700 -1.043 0.000 2.552 69 S HA 0.315 4.784 4.470 -0.001 0.000 0.272 69 S C 0.085 174.155 174.600 -0.883 0.000 1.150 69 S CA -1.047 56.727 58.200 -0.710 0.000 0.849 69 S CB 1.413 64.426 63.200 -0.312 0.000 1.113 69 S HN 0.643 nan 8.310 nan 0.000 0.458 70 M N 1.308 120.616 119.600 -0.486 0.000 2.117 70 M HA 0.016 4.495 4.480 -0.001 0.000 0.262 70 M C 1.838 177.972 176.300 -0.277 0.000 1.065 70 M CA 1.630 56.731 55.300 -0.332 0.000 1.114 70 M CB -1.520 31.016 32.600 -0.107 0.000 1.361 70 M HN 0.799 nan 8.290 nan 0.000 0.408 71 E N -0.300 119.771 120.200 -0.215 0.000 2.072 71 E HA -0.036 4.314 4.350 -0.001 0.000 0.190 71 E C 2.124 178.618 176.600 -0.177 0.000 0.982 71 E CA 1.473 57.778 56.400 -0.159 0.000 0.803 71 E CB -0.343 29.289 29.700 -0.114 0.000 0.755 71 E HN 0.566 nan 8.360 nan 0.000 0.453 72 G N -0.180 108.489 108.800 -0.218 0.000 2.539 72 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.215 72 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.215 72 G C 1.458 176.219 174.900 -0.231 0.000 1.141 72 G CA 0.903 45.887 45.100 -0.193 0.000 0.806 72 G HN 0.189 nan 8.290 nan 0.000 0.533 73 T N 0.142 114.475 114.554 -0.368 0.000 3.156 73 T HA 0.059 4.409 4.350 -0.001 0.000 0.236 73 T C 2.479 176.956 174.700 -0.371 0.000 0.978 73 T CA 0.655 62.530 62.100 -0.376 0.000 1.240 73 T CB -0.238 68.303 68.868 -0.545 0.000 0.951 73 T HN -0.054 nan 8.240 nan 0.000 0.420 74 V N 2.379 121.984 119.914 -0.514 0.000 2.295 74 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 74 V C 2.552 178.499 176.094 -0.246 0.000 1.049 74 V CA 1.823 63.841 62.300 -0.470 0.000 1.024 74 V CB -0.614 30.878 31.823 -0.552 0.000 0.648 74 V HN 0.412 nan 8.190 nan 0.000 0.447 75 K N 0.684 120.966 120.400 -0.196 0.000 2.001 75 K HA -0.179 4.141 4.320 -0.001 0.000 0.214 75 K C 0.010 176.556 176.600 -0.090 0.000 1.050 75 K CA 2.159 58.377 56.287 -0.115 0.000 0.934 75 K CB -1.194 31.245 32.500 -0.103 0.000 0.718 75 K HN 0.447 nan 8.250 nan 0.000 0.443 76 P HA -0.153 nan 4.420 nan 0.000 0.221 76 P C 1.504 178.786 177.300 -0.029 0.000 1.150 76 P CA 0.899 63.966 63.100 -0.056 0.000 0.800 76 P CB 0.036 31.702 31.700 -0.057 0.000 0.787 77 L N 0.293 121.485 121.223 -0.053 0.000 2.056 77 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 77 L C 2.528 179.411 176.870 0.021 0.000 1.078 77 L CA 2.018 56.861 54.840 0.004 0.000 0.749 77 L CB -1.279 40.744 42.059 -0.059 0.000 0.901 77 L HN -0.221 nan 8.230 nan 0.000 0.433 78 K N -0.370 120.019 120.400 -0.019 0.000 2.097 78 K HA -0.032 4.287 4.320 -0.001 0.000 0.206 78 K C 2.025 178.592 176.600 -0.055 0.000 1.049 78 K CA 1.377 57.656 56.287 -0.013 0.000 0.933 78 K CB -0.500 32.004 32.500 0.006 0.000 0.717 78 K HN 0.390 nan 8.250 nan 0.000 0.442 79 A N 0.324 123.117 122.820 -0.045 0.000 1.902 79 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 79 A C 2.146 179.692 177.584 -0.064 0.000 1.181 79 A CA 1.444 53.448 52.037 -0.055 0.000 0.623 79 A CB -0.617 18.359 19.000 -0.040 0.000 0.818 79 A HN 0.288 nan 8.150 nan 0.000 0.443 80 L N -0.760 120.464 121.223 0.002 0.000 2.093 80 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 80 L C 2.909 179.697 176.870 -0.137 0.000 1.085 80 L CA 1.349 56.259 54.840 0.117 0.000 0.755 80 L CB -0.380 41.871 42.059 0.320 0.000 0.904 80 L HN 0.510 nan 8.230 nan 0.000 0.435 81 S N -0.135 115.310 115.700 -0.424 0.000 2.368 81 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 81 S C 2.103 176.351 174.600 -0.587 0.000 1.030 81 S CA 1.373 58.954 58.200 -1.032 0.000 0.999 81 S CB -0.055 62.840 63.200 -0.508 0.000 0.844 81 S HN 0.435 nan 8.310 nan 0.000 0.459 82 A N 1.243 123.885 122.820 -0.297 0.000 1.897 82 A HA 0.018 4.337 4.320 -0.001 0.000 0.215 82 A C 2.143 179.612 177.584 -0.192 0.000 1.181 82 A CA 1.629 53.550 52.037 -0.195 0.000 0.620 82 A CB -0.671 18.253 19.000 -0.127 0.000 0.821 82 A HN 0.634 nan 8.150 nan 0.000 0.443 83 K N -1.615 118.652 120.400 -0.222 0.000 2.026 83 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 83 K C 1.357 177.732 176.600 -0.374 0.000 1.048 83 K CA 1.791 57.882 56.287 -0.326 0.000 0.929 83 K CB -0.279 31.953 32.500 -0.448 0.000 0.713 83 K HN 0.514 nan 8.250 nan 0.000 0.439 84 Y N 0.316 120.592 120.300 -0.040 0.000 2.457 84 Y HA 0.139 4.689 4.550 -0.001 0.000 0.263 84 Y C -0.000 175.932 175.900 0.055 0.000 1.164 84 Y CA -0.014 58.128 58.100 0.069 0.000 1.274 84 Y CB 0.032 38.658 38.460 0.277 0.000 1.097 84 Y HN 0.239 nan 8.280 nan 0.000 0.523 85 N N 0.937 119.629 118.700 -0.013 0.000 2.573 85 N HA -0.214 4.526 4.740 -0.001 0.000 0.275 85 N C -1.451 174.114 175.510 0.092 0.000 1.208 85 N CA 0.781 53.816 53.050 -0.025 0.000 0.688 85 N CB -1.424 37.079 38.487 0.026 0.000 0.882 85 N HN 0.352 nan 8.380 nan 0.000 0.548 86 F N -0.752 119.236 119.950 0.063 0.000 2.668 86 F HA 0.725 5.252 4.527 -0.001 0.000 0.309 86 F C -0.800 175.030 175.800 0.050 0.000 1.117 86 F CA -1.342 56.684 58.000 0.044 0.000 0.951 86 F CB 0.928 39.956 39.000 0.047 0.000 1.323 86 F HN -0.064 nan 8.300 nan 0.000 0.451 87 L N 2.090 123.501 121.223 0.313 0.000 2.387 87 L HA 0.609 4.949 4.340 -0.001 0.000 0.266 87 L C -0.653 176.429 176.870 0.354 0.000 1.059 87 L CA -1.187 53.782 54.840 0.214 0.000 0.801 87 L CB 1.722 43.838 42.059 0.096 0.000 1.223 87 L HN 0.593 nan 8.230 nan 0.000 0.456 88 L N 1.681 123.079 121.223 0.292 0.000 2.307 88 L HA 0.420 4.760 4.340 -0.001 0.000 0.284 88 L C -1.039 176.029 176.870 0.330 0.000 1.023 88 L CA -0.317 54.740 54.840 0.361 0.000 0.810 88 L CB 1.625 43.947 42.059 0.439 0.000 1.231 88 L HN 0.337 nan 8.230 nan 0.000 0.423 89 F N 3.628 123.646 119.950 0.114 0.000 2.500 89 F HA 0.434 4.961 4.527 -0.001 0.000 0.349 89 F C -0.220 175.580 175.800 0.001 0.000 1.127 89 F CA -1.322 56.689 58.000 0.018 0.000 0.998 89 F CB 1.278 40.265 39.000 -0.021 0.000 1.237 89 F HN 0.416 nan 8.300 nan 0.000 0.439 90 E N 3.845 124.078 120.200 0.056 0.000 2.283 90 E HA 0.177 4.527 4.350 -0.001 0.000 0.278 90 E C 0.724 177.049 176.600 -0.457 0.000 1.027 90 E CA 0.090 56.378 56.400 -0.187 0.000 0.843 90 E CB 1.120 30.750 29.700 -0.116 0.000 1.062 90 E HN 0.706 nan 8.360 nan 0.000 0.401 91 N N 3.795 122.105 118.700 -0.650 0.000 2.104 91 N HA -0.221 4.519 4.740 -0.001 0.000 0.190 91 N C 0.117 175.371 175.510 -0.428 0.000 1.024 91 N CA 0.856 53.502 53.050 -0.673 0.000 0.853 91 N CB -0.026 37.984 38.487 -0.794 0.000 1.008 91 N HN 0.466 nan 8.380 nan 0.000 0.424 92 R N 1.247 121.490 120.500 -0.428 0.000 3.150 92 R HA -0.130 4.210 4.340 -0.001 0.000 0.279 92 R C -0.737 175.171 176.300 -0.653 0.000 0.742 92 R CA 0.702 56.461 56.100 -0.568 0.000 1.080 92 R CB -0.100 29.740 30.300 -0.766 0.000 0.918 92 R HN 0.253 nan 8.270 nan 0.000 0.386 93 K N 5.900 126.037 120.400 -0.438 0.000 2.150 93 K HA 0.076 4.395 4.320 -0.001 0.000 0.261 93 K C -0.623 175.845 176.600 -0.219 0.000 1.127 93 K CA -0.252 55.845 56.287 -0.316 0.000 0.989 93 K CB 0.280 32.658 32.500 -0.204 0.000 1.475 93 K HN 0.308 nan 8.250 nan 0.000 0.391 94 F N 1.436 121.370 119.950 -0.027 0.000 2.607 94 F HA -0.004 4.523 4.527 -0.001 0.000 0.374 94 F C 1.158 177.015 175.800 0.095 0.000 1.104 94 F CA 0.179 58.188 58.000 0.015 0.000 1.296 94 F CB 0.642 39.615 39.000 -0.045 0.000 1.085 94 F HN 0.489 nan 8.300 nan 0.000 0.584 95 A N 2.400 125.387 122.820 0.279 0.000 3.339 95 A HA 0.383 4.702 4.320 -0.001 0.000 0.219 95 A C -0.763 176.908 177.584 0.145 0.000 0.974 95 A CA -0.352 51.815 52.037 0.217 0.000 1.050 95 A CB -0.174 18.942 19.000 0.195 0.000 1.271 95 A HN 0.643 nan 8.150 nan 0.000 0.565 96 D N -0.306 120.180 120.400 0.144 0.000 2.759 96 D HA 0.669 5.309 4.640 -0.001 0.000 0.321 96 D C -0.737 175.608 176.300 0.074 0.000 1.267 96 D CA 0.061 54.120 54.000 0.098 0.000 0.933 96 D CB 2.240 43.100 40.800 0.101 0.000 1.431 96 D HN 0.516 nan 8.370 nan 0.000 0.504 97 I N -3.278 117.322 120.570 0.051 0.000 3.466 97 I HA 0.847 5.017 4.170 -0.001 0.000 0.311 97 I C 0.831 176.962 176.117 0.023 0.000 1.155 97 I CA -0.379 60.939 61.300 0.029 0.000 0.959 97 I CB 1.367 39.381 38.000 0.024 0.000 1.332 97 I HN 0.608 nan 8.210 nan 0.000 0.483 98 G N 1.859 110.665 108.800 0.011 0.000 2.601 98 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.261 98 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.261 98 G C 0.272 175.179 174.900 0.011 0.000 1.289 98 G CA 0.559 45.664 45.100 0.009 0.000 0.920 98 G HN 0.894 nan 8.290 nan 0.000 0.571 99 N N -0.187 118.521 118.700 0.014 0.000 2.289 99 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 99 N C 2.385 177.914 175.510 0.032 0.000 1.016 99 N CA 1.881 54.942 53.050 0.018 0.000 0.872 99 N CB -0.571 37.925 38.487 0.017 0.000 0.973 99 N HN 0.614 nan 8.380 nan 0.000 0.433 100 T N 0.864 115.441 114.554 0.038 0.000 2.674 100 T HA -0.087 4.263 4.350 -0.001 0.000 0.265 100 T C 2.054 176.799 174.700 0.075 0.000 1.039 100 T CA 0.902 63.036 62.100 0.057 0.000 1.150 100 T CB -0.438 68.465 68.868 0.058 0.000 0.864 100 T HN 0.005 nan 8.240 nan 0.000 0.427 101 V N 1.093 121.044 119.914 0.061 0.000 2.515 101 V HA -0.117 4.002 4.120 -0.001 0.000 0.250 101 V C 2.314 178.408 176.094 -0.001 0.000 1.058 101 V CA 1.644 63.976 62.300 0.053 0.000 1.064 101 V CB -0.380 31.455 31.823 0.019 0.000 0.675 101 V HN 0.454 nan 8.190 nan 0.000 0.461 102 K N -0.378 120.028 120.400 0.009 0.000 2.057 102 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 102 K C 1.992 178.625 176.600 0.055 0.000 1.049 102 K CA 1.624 57.927 56.287 0.027 0.000 0.931 102 K CB -0.250 32.258 32.500 0.014 0.000 0.714 102 K HN 0.404 nan 8.250 nan 0.000 0.440 103 L N 0.862 122.120 121.223 0.057 0.000 2.179 103 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 103 L C 2.315 179.255 176.870 0.117 0.000 1.096 103 L CA 0.945 55.825 54.840 0.067 0.000 0.779 103 L CB -0.252 41.842 42.059 0.058 0.000 0.922 103 L HN 0.209 nan 8.230 nan 0.000 0.443 104 Q N -1.165 118.735 119.800 0.167 0.000 2.224 104 Q HA -0.224 4.115 4.340 -0.001 0.000 0.203 104 Q C 1.864 178.106 176.000 0.404 0.000 0.970 104 Q CA 1.503 57.478 55.803 0.286 0.000 0.865 104 Q CB -0.059 28.901 28.738 0.371 0.000 0.922 104 Q HN 0.475 nan 8.270 nan 0.000 0.445 105 Y N 0.231 120.550 120.300 0.031 0.000 2.347 105 Y HA -0.049 4.501 4.550 -0.001 0.000 0.294 105 Y C 2.343 178.222 175.900 -0.034 0.000 1.117 105 Y CA 1.183 59.209 58.100 -0.123 0.000 1.184 105 Y CB -0.099 38.014 38.460 -0.578 0.000 1.047 105 Y HN 0.088 nan 8.280 nan 0.000 0.546 106 S N -0.075 115.559 115.700 -0.109 0.000 2.456 106 S HA 0.436 4.906 4.470 -0.001 0.000 0.224 106 S C 1.184 175.749 174.600 -0.058 0.000 1.035 106 S CA 0.172 58.250 58.200 -0.203 0.000 0.940 106 S CB -0.391 62.722 63.200 -0.145 0.000 0.799 106 S HN 0.406 nan 8.310 nan 0.000 0.508 107 A N 1.029 123.862 122.820 0.022 0.000 3.944 107 A HA 0.847 5.167 4.320 -0.001 0.000 0.151 107 A C 1.107 178.746 177.584 0.093 0.000 1.301 107 A CA -0.204 51.864 52.037 0.051 0.000 1.020 107 A CB -0.552 18.472 19.000 0.041 0.000 1.627 107 A HN 1.695 nan 8.150 nan 0.000 0.661 108 G N -2.376 106.469 108.800 0.074 0.000 2.698 108 G HA2 0.019 3.978 3.960 -0.001 0.000 0.233 108 G HA3 0.019 3.978 3.960 -0.001 0.000 0.233 108 G C 0.893 175.807 174.900 0.023 0.000 1.352 108 G CA 1.044 46.184 45.100 0.066 0.000 0.879 108 G HN 2.104 nan 8.290 nan 0.000 0.567 109 V N -3.388 116.468 119.914 -0.097 0.000 2.719 109 V HA 0.076 4.196 4.120 -0.001 0.000 0.252 109 V C 2.216 178.233 176.094 -0.129 0.000 1.065 109 V CA 2.474 64.667 62.300 -0.178 0.000 1.086 109 V CB -0.921 30.680 31.823 -0.369 0.000 0.700 109 V HN 0.786 nan 8.190 nan 0.000 0.467 110 Y N 0.889 121.247 120.300 0.097 0.000 2.337 110 Y HA 0.305 4.855 4.550 -0.001 0.000 0.293 110 Y C 1.745 177.867 175.900 0.370 0.000 1.123 110 Y CA 0.140 58.279 58.100 0.064 0.000 1.201 110 Y CB -0.507 37.869 38.460 -0.141 0.000 1.011 110 Y HN 0.199 nan 8.280 nan 0.000 0.545 111 R N 0.255 120.952 120.500 0.329 0.000 3.184 111 R HA -0.251 4.089 4.340 -0.001 0.000 0.242 111 R C 0.818 177.197 176.300 0.132 0.000 0.907 111 R CA 0.507 56.737 56.100 0.216 0.000 0.618 111 R CB -2.252 28.189 30.300 0.235 0.000 1.016 111 R HN 0.444 nan 8.270 nan 0.000 0.469 112 I N -0.291 120.284 120.570 0.009 0.000 2.185 112 I HA -0.380 3.790 4.170 -0.001 0.000 0.246 112 I C 2.622 178.290 176.117 -0.748 0.000 1.088 112 I CA 1.906 62.917 61.300 -0.482 0.000 1.347 112 I CB -0.353 37.587 38.000 -0.101 0.000 1.041 112 I HN 0.588 nan 8.210 nan 0.000 0.415 113 A N 0.136 122.524 122.820 -0.721 0.000 2.024 113 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 113 A C 2.161 179.508 177.584 -0.396 0.000 1.164 113 A CA 1.623 53.146 52.037 -0.858 0.000 0.643 113 A CB -0.575 17.638 19.000 -1.311 0.000 0.806 113 A HN 0.507 nan 8.150 nan 0.000 0.451 114 E N -1.183 118.866 120.200 -0.252 0.000 2.274 114 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 114 E C 1.574 178.247 176.600 0.121 0.000 0.996 114 E CA 1.200 57.593 56.400 -0.012 0.000 0.840 114 E CB -0.104 29.679 29.700 0.137 0.000 0.772 114 E HN 1.071 nan 8.360 nan 0.000 0.491 115 W N -1.328 120.003 121.300 0.053 0.000 2.701 115 W HA 0.489 5.149 4.660 -0.000 0.000 0.254 115 W C 0.142 176.722 176.519 0.102 0.000 1.017 115 W CA -0.254 57.137 57.345 0.077 0.000 1.326 115 W CB -0.003 29.518 29.460 0.102 0.000 0.881 115 W HN -0.196 nan 8.180 nan 0.000 0.647 116 A N 3.163 125.731 122.820 -0.419 0.000 2.350 116 A HA 0.185 4.504 4.320 -0.001 0.000 0.293 116 A C 1.078 178.656 177.584 -0.011 0.000 1.231 116 A CA 0.146 52.045 52.037 -0.231 0.000 0.883 116 A CB 0.125 18.807 19.000 -0.530 0.000 1.133 116 A HN 0.173 nan 8.150 nan 0.000 0.533 117 D N 1.884 122.333 120.400 0.081 0.000 2.144 117 D HA -0.077 4.563 4.640 -0.001 0.000 0.199 117 D C 0.403 176.715 176.300 0.019 0.000 0.984 117 D CA 1.615 55.650 54.000 0.057 0.000 0.834 117 D CB 0.170 41.005 40.800 0.058 0.000 0.955 117 D HN 0.599 nan 8.370 nan 0.000 0.465 118 I N -0.033 120.551 120.570 0.024 0.000 2.608 118 I HA 0.178 4.348 4.170 -0.001 0.000 0.295 118 I C -0.011 176.147 176.117 0.068 0.000 1.049 118 I CA -0.463 60.794 61.300 -0.072 0.000 1.063 118 I CB 2.484 40.336 38.000 -0.248 0.000 1.248 118 I HN -0.146 nan 8.210 nan 0.000 0.424 119 T N 0.697 115.237 114.554 -0.022 0.000 2.838 119 T HA 0.663 5.013 4.350 -0.001 0.000 0.292 119 T C -1.074 173.646 174.700 0.033 0.000 1.113 119 T CA -0.980 61.208 62.100 0.146 0.000 1.008 119 T CB 2.009 70.959 68.868 0.136 0.000 1.259 119 T HN 0.619 nan 8.240 nan 0.000 0.520 120 N N -0.633 118.165 118.700 0.162 0.000 2.284 120 N HA 0.741 5.481 4.740 -0.001 0.000 0.289 120 N C -1.560 173.982 175.510 0.054 0.000 1.179 120 N CA -1.019 52.055 53.050 0.039 0.000 0.774 120 N CB 1.841 40.378 38.487 0.084 0.000 1.548 120 N HN 1.145 nan 8.380 nan 0.000 0.473 121 A N 0.016 122.822 122.820 -0.024 0.000 2.475 121 A HA 0.531 4.851 4.320 -0.001 0.000 0.301 121 A C -1.324 176.245 177.584 -0.025 0.000 1.059 121 A CA -0.725 51.323 52.037 0.018 0.000 0.710 121 A CB 0.970 20.004 19.000 0.057 0.000 1.288 121 A HN 0.741 nan 8.150 nan 0.000 0.408 122 H N 0.808 119.936 119.070 0.097 0.000 2.646 122 H HA 0.281 4.837 4.556 -0.001 0.000 0.325 122 H C 1.444 176.833 175.328 0.102 0.000 1.075 122 H CA 1.012 57.132 56.048 0.120 0.000 1.421 122 H CB 1.672 31.505 29.762 0.119 0.000 1.461 122 H HN 0.852 nan 8.280 nan 0.000 0.525 123 G N 2.473 111.401 108.800 0.214 0.000 2.712 123 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.212 123 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.212 123 G C 1.626 176.543 174.900 0.028 0.000 1.142 123 G CA 0.263 45.385 45.100 0.037 0.000 0.789 123 G HN 0.510 nan 8.290 nan 0.000 0.535 124 V N 1.727 121.755 119.914 0.190 0.000 2.453 124 V HA -0.212 3.907 4.120 -0.001 0.000 0.252 124 V C 2.894 179.046 176.094 0.095 0.000 1.068 124 V CA 2.289 64.709 62.300 0.199 0.000 1.070 124 V CB -0.124 31.870 31.823 0.284 0.000 0.664 124 V HN 0.371 nan 8.190 nan 0.000 0.461 125 V N -1.172 118.794 119.914 0.087 0.000 3.573 125 V HA 0.555 4.675 4.120 -0.001 0.000 0.270 125 V C 1.027 177.143 176.094 0.036 0.000 1.221 125 V CA 0.543 62.879 62.300 0.059 0.000 1.163 125 V CB -1.419 30.445 31.823 0.068 0.000 0.847 125 V HN 1.183 nan 8.190 nan 0.000 0.468 126 G N 0.797 109.610 108.800 0.021 0.000 2.712 126 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.683 126 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.683 126 G C -1.323 173.582 174.900 0.008 0.000 1.320 126 G CA -0.205 44.898 45.100 0.005 0.000 0.847 126 G HN 0.292 nan 8.290 nan 0.000 0.553 127 P HA -0.083 nan 4.420 nan 0.000 0.223 127 P C 1.845 179.153 177.300 0.014 0.000 1.144 127 P CA 1.877 64.983 63.100 0.011 0.000 0.783 127 P CB -0.347 31.360 31.700 0.012 0.000 0.771 128 G N 0.519 109.326 108.800 0.012 0.000 2.479 128 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 128 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 128 G C 1.514 176.417 174.900 0.005 0.000 1.115 128 G CA 0.172 45.277 45.100 0.008 0.000 0.757 128 G HN 0.337 nan 8.290 nan 0.000 0.560 129 I N 0.108 120.687 120.570 0.015 0.000 2.439 129 I HA -0.077 4.093 4.170 -0.001 0.000 0.251 129 I C 2.522 178.642 176.117 0.004 0.000 1.139 129 I CA 0.517 61.823 61.300 0.010 0.000 1.438 129 I CB 0.184 38.207 38.000 0.038 0.000 1.085 129 I HN 0.063 nan 8.210 nan 0.000 0.427 130 V N 0.744 120.677 119.914 0.031 0.000 2.283 130 V HA -0.226 3.893 4.120 -0.001 0.000 0.243 130 V C 2.643 178.764 176.094 0.045 0.000 1.039 130 V CA 1.984 64.338 62.300 0.090 0.000 1.016 130 V CB -0.805 31.076 31.823 0.096 0.000 0.650 130 V HN 0.631 nan 8.190 nan 0.000 0.449 131 S N 0.918 116.617 115.700 -0.002 0.000 2.383 131 S HA -0.081 4.389 4.470 -0.001 0.000 0.227 131 S C 2.069 176.617 174.600 -0.087 0.000 1.026 131 S CA 1.363 59.532 58.200 -0.053 0.000 0.981 131 S CB -0.862 62.320 63.200 -0.029 0.000 0.818 131 S HN 0.535 nan 8.310 nan 0.000 0.472 132 G N 2.043 110.807 108.800 -0.060 0.000 2.404 132 G HA2 0.010 3.970 3.960 -0.001 0.000 0.215 132 G HA3 0.010 3.970 3.960 -0.001 0.000 0.215 132 G C 1.463 176.305 174.900 -0.097 0.000 1.174 132 G CA 0.795 45.855 45.100 -0.065 0.000 0.780 132 G HN 0.492 nan 8.290 nan 0.000 0.537 133 L N 0.209 121.357 121.223 -0.125 0.000 2.083 133 L HA -0.023 4.316 4.340 -0.001 0.000 0.209 133 L C 2.795 179.540 176.870 -0.208 0.000 1.083 133 L CA 1.361 56.091 54.840 -0.184 0.000 0.752 133 L CB -0.287 41.603 42.059 -0.281 0.000 0.899 133 L HN 0.236 nan 8.230 nan 0.000 0.433 134 K N 0.232 120.342 120.400 -0.484 0.000 2.057 134 K HA -0.263 4.056 4.320 -0.001 0.000 0.207 134 K C 2.199 178.518 176.600 -0.468 0.000 1.049 134 K CA 1.611 57.273 56.287 -1.041 0.000 0.931 134 K CB -0.036 31.903 32.500 -0.936 0.000 0.714 134 K HN 0.252 nan 8.250 nan 0.000 0.440 135 Q N -0.213 119.434 119.800 -0.256 0.000 2.119 135 Q HA -0.133 4.207 4.340 -0.001 0.000 0.201 135 Q C 1.855 177.802 176.000 -0.088 0.000 0.972 135 Q CA 1.395 57.111 55.803 -0.145 0.000 0.847 135 Q CB -0.121 28.559 28.738 -0.096 0.000 0.903 135 Q HN 0.437 nan 8.270 nan 0.000 0.433 136 A N 0.667 123.463 122.820 -0.041 0.000 1.898 136 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 136 A C 2.267 179.855 177.584 0.007 0.000 1.181 136 A CA 1.560 53.609 52.037 0.019 0.000 0.620 136 A CB -0.936 18.146 19.000 0.137 0.000 0.819 136 A HN 0.539 nan 8.150 nan 0.000 0.442 137 A N -0.019 122.855 122.820 0.089 0.000 1.902 137 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 137 A C 1.900 179.472 177.584 -0.020 0.000 1.181 137 A CA 1.711 53.795 52.037 0.078 0.000 0.623 137 A CB -0.569 18.550 19.000 0.199 0.000 0.818 137 A HN 0.644 nan 8.150 nan 0.000 0.443 138 E N -0.265 119.897 120.200 -0.064 0.000 2.150 138 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 138 E C 1.868 178.442 176.600 -0.043 0.000 0.985 138 E CA 1.306 57.671 56.400 -0.057 0.000 0.814 138 E CB -0.152 29.498 29.700 -0.083 0.000 0.752 138 E HN 0.765 nan 8.360 nan 0.000 0.466 139 E N 0.245 120.417 120.200 -0.047 0.000 2.230 139 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 139 E C 2.029 178.605 176.600 -0.041 0.000 0.987 139 E CA 0.542 56.918 56.400 -0.039 0.000 0.841 139 E CB 0.320 29.998 29.700 -0.037 0.000 0.783 139 E HN 0.071 nan 8.360 nan 0.000 0.481 140 V N 0.252 120.131 119.914 -0.057 0.000 2.446 140 V HA -0.020 4.100 4.120 -0.001 0.000 0.244 140 V C 1.127 177.195 176.094 -0.043 0.000 1.039 140 V CA 1.229 63.488 62.300 -0.068 0.000 1.045 140 V CB 0.651 32.392 31.823 -0.138 0.000 0.681 140 V HN 0.172 nan 8.190 nan 0.000 0.459 141 T N -1.111 113.423 114.554 -0.033 0.000 2.840 141 T HA 0.309 4.658 4.350 -0.001 0.000 0.317 141 T C 0.172 174.872 174.700 0.000 0.000 1.401 141 T CA -0.285 61.808 62.100 -0.011 0.000 1.028 141 T CB 1.972 70.837 68.868 -0.006 0.000 1.317 141 T HN 0.342 nan 8.240 nan 0.000 0.495 142 K N 1.055 121.460 120.400 0.008 0.000 2.393 142 K HA 0.304 4.623 4.320 -0.001 0.000 0.193 142 K C 0.219 176.833 176.600 0.024 0.000 1.026 142 K CA -0.191 56.103 56.287 0.013 0.000 1.064 142 K CB 0.318 32.824 32.500 0.010 0.000 0.833 142 K HN 0.348 nan 8.250 nan 0.000 0.521 143 E N 3.601 123.817 120.200 0.027 0.000 2.392 143 E HA 0.083 4.433 4.350 -0.001 0.000 0.264 143 E C -2.169 174.462 176.600 0.052 0.000 1.024 143 E CA -2.179 54.243 56.400 0.036 0.000 0.903 143 E CB 0.223 29.945 29.700 0.037 0.000 0.963 143 E HN 0.233 nan 8.360 nan 0.000 0.432 144 P HA 0.019 nan 4.420 nan 0.000 0.264 144 P C -0.247 177.105 177.300 0.087 0.000 1.193 144 P CA 0.323 63.466 63.100 0.072 0.000 0.763 144 P CB 0.641 32.374 31.700 0.055 0.000 0.810 145 R N 1.523 122.110 120.500 0.145 0.000 2.686 145 R HA 0.750 5.090 4.340 -0.001 0.000 0.283 145 R C 0.056 176.441 176.300 0.142 0.000 0.978 145 R CA -0.656 55.553 56.100 0.183 0.000 0.897 145 R CB 2.754 33.244 30.300 0.318 0.000 1.192 145 R HN 0.693 nan 8.270 nan 0.000 0.457 146 G N 0.947 109.678 108.800 -0.115 0.000 2.619 146 G HA2 0.608 4.567 3.960 -0.001 0.000 0.296 146 G HA3 0.608 4.567 3.960 -0.001 0.000 0.296 146 G C -1.908 172.574 174.900 -0.697 0.000 1.334 146 G CA -0.419 44.406 45.100 -0.458 0.000 0.934 146 G HN 0.323 nan 8.290 nan 0.000 0.476 147 L N 0.281 120.936 121.223 -0.946 0.000 2.386 147 L HA 0.762 5.101 4.340 -0.001 0.000 0.271 147 L C -1.024 175.536 176.870 -0.517 0.000 0.993 147 L CA -0.764 53.636 54.840 -0.732 0.000 0.819 147 L CB 1.847 43.371 42.059 -0.892 0.000 1.294 147 L HN 0.440 nan 8.230 nan 0.000 0.414 148 L N 5.017 125.993 121.223 -0.411 0.000 2.329 148 L HA 0.549 4.889 4.340 -0.001 0.000 0.279 148 L C -0.488 176.231 176.870 -0.252 0.000 1.014 148 L CA -0.709 53.902 54.840 -0.381 0.000 0.814 148 L CB 1.803 43.626 42.059 -0.393 0.000 1.257 148 L HN 0.530 nan 8.230 nan 0.000 0.424 149 M N 3.775 123.238 119.600 -0.228 0.000 2.318 149 M HA 0.328 4.808 4.480 -0.001 0.000 0.347 149 M C -0.283 176.065 176.300 0.079 0.000 1.175 149 M CA -0.537 54.740 55.300 -0.038 0.000 1.075 149 M CB 1.377 34.006 32.600 0.048 0.000 1.614 149 M HN 0.415 nan 8.290 nan 0.000 0.456 150 L N 2.810 124.060 121.223 0.044 0.000 2.395 150 L HA 0.180 4.520 4.340 -0.001 0.000 0.268 150 L C 1.392 178.356 176.870 0.156 0.000 1.223 150 L CA -0.293 54.585 54.840 0.063 0.000 1.093 150 L CB -0.178 41.842 42.059 -0.065 0.000 1.349 150 L HN 0.930 nan 8.230 nan 0.000 0.427 151 A N 2.560 125.448 122.820 0.113 0.000 1.929 151 A HA 0.016 4.336 4.320 -0.001 0.000 0.216 151 A C 0.793 178.415 177.584 0.064 0.000 1.176 151 A CA 0.913 52.956 52.037 0.010 0.000 0.628 151 A CB 0.094 18.908 19.000 -0.310 0.000 0.816 151 A HN 0.598 nan 8.150 nan 0.000 0.444 152 E N -0.221 120.009 120.200 0.050 0.000 2.265 152 E HA 0.519 4.869 4.350 -0.001 0.000 0.262 152 E C -1.483 175.146 176.600 0.048 0.000 0.889 152 E CA -0.375 56.051 56.400 0.043 0.000 0.789 152 E CB 1.677 31.381 29.700 0.007 0.000 1.221 152 E HN 0.317 nan 8.360 nan 0.000 0.414 153 L N 1.216 122.463 121.223 0.041 0.000 2.416 153 L HA 0.336 4.676 4.340 -0.001 0.000 0.262 153 L C 1.137 178.018 176.870 0.018 0.000 1.093 153 L CA -0.247 54.614 54.840 0.036 0.000 0.801 153 L CB 1.158 43.236 42.059 0.031 0.000 1.191 153 L HN 0.574 nan 8.230 nan 0.000 0.459 154 S N -1.995 113.717 115.700 0.019 0.000 2.603 154 S HA 0.111 4.580 4.470 -0.001 0.000 0.232 154 S C 0.363 174.965 174.600 0.003 0.000 1.016 154 S CA -0.789 57.418 58.200 0.012 0.000 0.976 154 S CB -0.464 62.748 63.200 0.019 0.000 0.921 154 S HN 0.681 nan 8.310 nan 0.000 0.516 155 C N 1.867 121.168 119.300 0.001 0.000 2.604 155 C HA 0.611 5.071 4.460 -0.001 0.000 0.396 155 C C 0.617 175.597 174.990 -0.016 0.000 1.282 155 C CA -1.302 57.712 59.018 -0.007 0.000 2.292 155 C CB -0.387 27.350 27.740 -0.005 0.000 2.633 155 C HN 0.568 nan 8.230 nan 0.000 0.620 156 K N 1.354 121.744 120.400 -0.017 0.000 2.484 156 K HA 0.368 4.688 4.320 -0.001 0.000 0.280 156 K C 1.366 177.949 176.600 -0.028 0.000 1.013 156 K CA 1.231 57.505 56.287 -0.020 0.000 1.029 156 K CB -0.205 32.284 32.500 -0.018 0.000 0.902 156 K HN 1.594 nan 8.250 nan 0.000 0.481 157 G N 2.583 111.364 108.800 -0.031 0.000 2.155 157 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.257 157 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.257 157 G C 0.045 174.911 174.900 -0.056 0.000 0.983 157 G CA 0.529 45.606 45.100 -0.039 0.000 0.676 157 G HN 0.866 nan 8.290 nan 0.000 0.528 158 S N -0.721 114.944 115.700 -0.058 0.000 2.566 158 S HA 0.458 4.927 4.470 -0.001 0.000 0.280 158 S C 1.157 175.687 174.600 -0.117 0.000 1.343 158 S CA 0.173 58.320 58.200 -0.088 0.000 1.036 158 S CB 1.103 64.261 63.200 -0.069 0.000 0.866 158 S HN 0.640 nan 8.310 nan 0.000 0.526 159 L N 0.748 121.856 121.223 -0.192 0.000 2.741 159 L HA 0.307 4.646 4.340 -0.001 0.000 0.237 159 L C 1.270 177.945 176.870 -0.325 0.000 1.178 159 L CA -0.219 54.486 54.840 -0.224 0.000 0.973 159 L CB -0.519 41.397 42.059 -0.238 0.000 1.255 159 L HN 0.870 nan 8.230 nan 0.000 0.498 160 A N 1.276 123.924 122.820 -0.287 0.000 3.048 160 A HA 0.294 4.614 4.320 -0.001 0.000 0.264 160 A C 1.111 178.697 177.584 0.004 0.000 1.796 160 A CA -0.129 51.801 52.037 -0.179 0.000 1.445 160 A CB -0.983 17.989 19.000 -0.047 0.000 1.074 160 A HN 0.420 nan 8.150 nan 0.000 0.621 161 T N -2.070 112.501 114.554 0.029 0.000 2.729 161 T HA 0.415 4.764 4.350 -0.001 0.000 0.298 161 T C 1.624 176.364 174.700 0.066 0.000 1.013 161 T CA 0.093 62.218 62.100 0.040 0.000 0.957 161 T CB 0.655 69.542 68.868 0.032 0.000 1.130 161 T HN 0.499 nan 8.240 nan 0.000 0.526 162 G N -0.362 108.457 108.800 0.032 0.000 2.418 162 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 162 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 162 G C 1.417 176.327 174.900 0.016 0.000 1.158 162 G CA 1.062 46.170 45.100 0.014 0.000 0.771 162 G HN 0.840 nan 8.290 nan 0.000 0.545 163 E N -0.401 119.820 120.200 0.034 0.000 2.077 163 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 163 E C 2.050 178.669 176.600 0.032 0.000 0.989 163 E CA 0.946 57.362 56.400 0.026 0.000 0.800 163 E CB -0.509 29.212 29.700 0.036 0.000 0.746 163 E HN 0.513 nan 8.360 nan 0.000 0.452 164 Y N 0.546 120.823 120.300 -0.037 0.000 2.181 164 Y HA -0.202 4.348 4.550 -0.001 0.000 0.288 164 Y C 2.232 178.096 175.900 -0.060 0.000 1.146 164 Y CA 2.247 60.325 58.100 -0.038 0.000 1.164 164 Y CB -0.505 37.938 38.460 -0.029 0.000 0.982 164 Y HN 0.056 nan 8.280 nan 0.000 0.515 165 T N 0.816 115.392 114.554 0.037 0.000 2.746 165 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 165 T C 1.817 176.392 174.700 -0.209 0.000 1.039 165 T CA 1.451 63.490 62.100 -0.103 0.000 1.142 165 T CB -0.108 68.716 68.868 -0.073 0.000 0.866 165 T HN 0.182 nan 8.240 nan 0.000 0.444 166 K N 1.006 121.323 120.400 -0.139 0.000 2.057 166 K HA -0.012 4.307 4.320 -0.001 0.000 0.207 166 K C 2.619 179.125 176.600 -0.156 0.000 1.049 166 K CA 1.429 57.638 56.287 -0.131 0.000 0.931 166 K CB -1.032 31.426 32.500 -0.070 0.000 0.714 166 K HN 0.455 nan 8.250 nan 0.000 0.440 167 G N 0.593 109.285 108.800 -0.179 0.000 2.422 167 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 167 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 167 G C 1.552 176.307 174.900 -0.242 0.000 1.146 167 G CA 1.267 46.249 45.100 -0.196 0.000 0.769 167 G HN 0.259 nan 8.290 nan 0.000 0.547 168 T N 0.762 115.112 114.554 -0.340 0.000 2.777 168 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 168 T C 2.564 177.153 174.700 -0.184 0.000 1.040 168 T CA 1.089 63.020 62.100 -0.283 0.000 1.141 168 T CB -0.173 68.509 68.868 -0.310 0.000 0.868 168 T HN 0.066 nan 8.240 nan 0.000 0.444 169 V N 2.188 121.926 119.914 -0.292 0.000 2.407 169 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 169 V C 2.341 178.343 176.094 -0.153 0.000 1.055 169 V CA 1.611 63.714 62.300 -0.328 0.000 1.049 169 V CB -0.529 31.046 31.823 -0.414 0.000 0.662 169 V HN 0.444 nan 8.190 nan 0.000 0.455 170 D N -0.009 120.326 120.400 -0.109 0.000 2.144 170 D HA -0.116 4.524 4.640 -0.001 0.000 0.199 170 D C 2.089 178.370 176.300 -0.032 0.000 0.984 170 D CA 1.315 55.287 54.000 -0.047 0.000 0.834 170 D CB -0.074 40.701 40.800 -0.041 0.000 0.955 170 D HN 0.404 nan 8.370 nan 0.000 0.465 171 I N 1.210 121.747 120.570 -0.054 0.000 2.252 171 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 171 I C 2.509 178.618 176.117 -0.013 0.000 1.102 171 I CA 0.779 62.061 61.300 -0.030 0.000 1.385 171 I CB -0.154 37.816 38.000 -0.049 0.000 1.064 171 I HN -0.090 nan 8.210 nan 0.000 0.414 172 A N 0.825 123.618 122.820 -0.044 0.000 1.940 172 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 172 A C 2.220 179.846 177.584 0.069 0.000 1.176 172 A CA 1.540 53.532 52.037 -0.076 0.000 0.631 172 A CB -0.461 18.341 19.000 -0.330 0.000 0.814 172 A HN 0.342 nan 8.150 nan 0.000 0.446 173 K N 0.609 121.037 120.400 0.046 0.000 2.442 173 K HA -0.093 4.227 4.320 -0.001 0.000 0.198 173 K C 2.035 178.750 176.600 0.192 0.000 1.044 173 K CA 1.210 57.511 56.287 0.022 0.000 0.948 173 K CB -0.174 32.282 32.500 -0.074 0.000 0.762 173 K HN 0.690 nan 8.250 nan 0.000 0.472 174 S N 0.329 116.107 115.700 0.130 0.000 2.481 174 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 174 S C 0.458 175.146 174.600 0.146 0.000 0.996 174 S CA 0.629 58.903 58.200 0.124 0.000 0.942 174 S CB 0.190 63.436 63.200 0.076 0.000 0.768 174 S HN 0.114 nan 8.310 nan 0.000 0.520 175 D N 0.905 121.416 120.400 0.184 0.000 2.445 175 D HA 0.146 4.785 4.640 -0.001 0.000 0.236 175 D C 0.374 176.820 176.300 0.244 0.000 1.315 175 D CA -0.257 53.859 54.000 0.193 0.000 0.924 175 D CB 1.065 41.973 40.800 0.181 0.000 1.447 175 D HN 0.432 nan 8.370 nan 0.000 0.532 176 K N 0.757 121.320 120.400 0.271 0.000 2.432 176 K HA 0.001 4.320 4.320 -0.001 0.000 0.196 176 K C 0.413 177.133 176.600 0.199 0.000 1.038 176 K CA 0.545 57.000 56.287 0.280 0.000 0.986 176 K CB 0.585 33.219 32.500 0.223 0.000 0.782 176 K HN -0.030 nan 8.250 nan 0.000 0.485 177 D N 0.362 120.872 120.400 0.183 0.000 2.162 177 D HA -0.059 4.580 4.640 -0.001 0.000 0.203 177 D C 1.191 177.648 176.300 0.261 0.000 0.967 177 D CA 0.796 54.906 54.000 0.183 0.000 0.840 177 D CB -0.005 40.880 40.800 0.142 0.000 0.972 177 D HN 0.235 nan 8.370 nan 0.000 0.482 178 F N 0.663 120.653 119.950 0.066 0.000 2.500 178 F HA 0.168 4.695 4.527 -0.001 0.000 0.285 178 F C 0.540 176.344 175.800 0.006 0.000 1.088 178 F CA 0.063 58.079 58.000 0.028 0.000 1.432 178 F CB 0.421 39.421 39.000 0.001 0.000 1.131 178 F HN -0.376 nan 8.300 nan 0.000 0.582 179 V N 4.682 124.596 119.914 -0.001 0.000 2.372 179 V HA 0.062 4.182 4.120 -0.001 0.000 0.261 179 V C 1.352 177.413 176.094 -0.056 0.000 1.055 179 V CA 0.028 62.225 62.300 -0.171 0.000 0.930 179 V CB 0.250 32.001 31.823 -0.121 0.000 1.031 179 V HN 0.361 nan 8.190 nan 0.000 0.479 180 I N 1.913 122.381 120.570 -0.169 0.000 3.578 180 I HA 0.603 4.772 4.170 -0.001 0.000 0.295 180 I C 0.848 176.937 176.117 -0.047 0.000 1.280 180 I CA 0.705 61.986 61.300 -0.033 0.000 1.347 180 I CB 0.114 37.996 38.000 -0.197 0.000 1.051 180 I HN 0.636 nan 8.210 nan 0.000 0.460 181 G N 0.757 109.326 108.800 -0.384 0.000 2.367 181 G HA2 0.355 4.315 3.960 -0.001 0.000 0.272 181 G HA3 0.355 4.315 3.960 -0.001 0.000 0.272 181 G C -1.678 172.588 174.900 -1.057 0.000 1.271 181 G CA -0.739 43.997 45.100 -0.607 0.000 0.893 181 G HN 0.107 nan 8.290 nan 0.000 0.485 182 F N -0.708 119.135 119.950 -0.178 0.000 2.643 182 F HA 0.706 5.233 4.527 -0.001 0.000 0.314 182 F C -0.196 175.534 175.800 -0.117 0.000 1.096 182 F CA -1.086 56.804 58.000 -0.184 0.000 0.953 182 F CB 1.976 40.855 39.000 -0.201 0.000 1.345 182 F HN 0.205 nan 8.300 nan 0.000 0.468 183 I N 2.386 123.032 120.570 0.127 0.000 2.304 183 I HA 0.686 4.855 4.170 -0.001 0.000 0.291 183 I C -0.063 176.114 176.117 0.100 0.000 1.018 183 I CA -0.072 61.280 61.300 0.086 0.000 1.260 183 I CB 0.262 38.310 38.000 0.080 0.000 1.390 183 I HN 0.744 nan 8.210 nan 0.000 0.475 184 A N 6.493 129.364 122.820 0.086 0.000 2.581 184 A HA 0.577 4.897 4.320 -0.001 0.000 0.290 184 A C -0.110 177.505 177.584 0.051 0.000 1.119 184 A CA -0.363 51.703 52.037 0.048 0.000 0.670 184 A CB 1.632 20.635 19.000 0.005 0.000 1.280 184 A HN 0.471 nan 8.150 nan 0.000 0.425 185 Q N -0.255 119.565 119.800 0.033 0.000 2.282 185 Q HA 0.146 4.486 4.340 -0.001 0.000 0.206 185 Q C 0.239 176.264 176.000 0.041 0.000 0.878 185 Q CA 0.576 56.403 55.803 0.039 0.000 0.944 185 Q CB 0.541 29.296 28.738 0.029 0.000 1.100 185 Q HN 0.720 nan 8.270 nan 0.000 0.509 186 R N -1.188 119.333 120.500 0.035 0.000 2.752 186 R HA 0.428 4.768 4.340 -0.001 0.000 0.271 186 R C -1.309 175.022 176.300 0.053 0.000 1.026 186 R CA -0.803 55.321 56.100 0.041 0.000 0.901 186 R CB 0.455 30.769 30.300 0.023 0.000 1.243 186 R HN -0.225 nan 8.270 nan 0.000 0.463 187 D N 0.229 120.673 120.400 0.072 0.000 2.423 187 D HA 0.046 4.686 4.640 -0.001 0.000 0.238 187 D C 0.400 176.747 176.300 0.079 0.000 1.142 187 D CA 0.085 54.149 54.000 0.108 0.000 0.884 187 D CB 0.723 41.589 40.800 0.110 0.000 1.199 187 D HN 0.459 nan 8.370 nan 0.000 0.438 188 M N 2.493 122.174 119.600 0.134 0.000 2.405 188 M HA 0.247 4.727 4.480 -0.001 0.000 0.292 188 M C 1.052 177.501 176.300 0.247 0.000 1.111 188 M CA 0.138 55.475 55.300 0.062 0.000 0.979 188 M CB -0.421 32.069 32.600 -0.184 0.000 1.426 188 M HN 0.684 nan 8.290 nan 0.000 0.509 189 G N 1.209 110.161 108.800 0.254 0.000 2.564 189 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.273 189 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.273 189 G C 0.699 175.796 174.900 0.328 0.000 1.242 189 G CA 0.395 45.639 45.100 0.241 0.000 0.951 189 G HN 0.890 nan 8.290 nan 0.000 0.564 190 G N -2.175 106.760 108.800 0.225 0.000 2.258 190 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.233 190 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.233 190 G C 1.242 176.126 174.900 -0.027 0.000 1.006 190 G CA 1.235 46.360 45.100 0.043 0.000 0.620 190 G HN 1.157 nan 8.290 nan 0.000 0.511 191 R N 0.493 120.989 120.500 -0.006 0.000 2.083 191 R HA -0.036 4.304 4.340 -0.001 0.000 0.237 191 R C 1.819 178.092 176.300 -0.044 0.000 1.137 191 R CA 1.728 57.804 56.100 -0.040 0.000 0.951 191 R CB -0.373 29.924 30.300 -0.006 0.000 0.851 191 R HN 0.354 nan 8.270 nan 0.000 0.434 192 D N 0.358 120.755 120.400 -0.004 0.000 2.309 192 D HA -0.111 4.529 4.640 -0.001 0.000 0.212 192 D C 0.909 177.198 176.300 -0.018 0.000 0.968 192 D CA 1.103 55.098 54.000 -0.007 0.000 0.882 192 D CB 0.031 40.841 40.800 0.017 0.000 0.918 192 D HN 0.238 nan 8.370 nan 0.000 0.503 193 E N -1.085 119.113 120.200 -0.003 0.000 2.481 193 E HA 0.332 4.682 4.350 -0.001 0.000 0.198 193 E C 1.234 177.674 176.600 -0.268 0.000 1.027 193 E CA 0.256 56.647 56.400 -0.014 0.000 0.900 193 E CB 0.621 30.452 29.700 0.219 0.000 0.993 193 E HN 0.145 nan 8.360 nan 0.000 0.482 194 G N 0.164 108.788 108.800 -0.293 0.000 2.132 194 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.234 194 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.234 194 G C -0.497 174.011 174.900 -0.653 0.000 0.989 194 G CA -0.247 44.590 45.100 -0.439 0.000 0.676 194 G HN 0.210 nan 8.290 nan 0.000 0.522 195 Y N 0.101 120.149 120.300 -0.420 0.000 2.387 195 Y HA 0.619 5.168 4.550 -0.001 0.000 0.336 195 Y C 0.066 175.585 175.900 -0.635 0.000 1.067 195 Y CA -1.271 56.390 58.100 -0.731 0.000 1.114 195 Y CB 1.961 39.555 38.460 -1.444 0.000 1.208 195 Y HN 0.063 nan 8.280 nan 0.000 0.458 196 D N 2.594 122.771 120.400 -0.372 0.000 2.378 196 D HA 0.159 4.799 4.640 -0.001 0.000 0.265 196 D C -1.583 174.848 176.300 0.218 0.000 1.229 196 D CA -0.395 53.573 54.000 -0.054 0.000 0.914 196 D CB 0.249 41.061 40.800 0.021 0.000 1.140 196 D HN 0.310 nan 8.370 nan 0.000 0.516 197 W N 3.520 124.998 121.300 0.297 0.000 2.351 197 W HA 0.386 5.045 4.660 -0.001 0.000 0.311 197 W C 0.295 176.947 176.519 0.222 0.000 1.168 197 W CA -0.911 56.567 57.345 0.221 0.000 1.200 197 W CB 0.675 30.255 29.460 0.200 0.000 1.221 197 W HN 0.212 nan 8.180 nan 0.000 0.519 198 L N 5.078 126.504 121.223 0.338 0.000 2.360 198 L HA 0.156 4.496 4.340 -0.001 0.000 0.276 198 L C 0.157 177.124 176.870 0.162 0.000 1.121 198 L CA -0.185 54.756 54.840 0.169 0.000 0.845 198 L CB 0.321 42.304 42.059 -0.128 0.000 1.143 198 L HN 0.092 nan 8.230 nan 0.000 0.452 199 I N 5.381 126.070 120.570 0.198 0.000 2.328 199 I HA 0.328 4.498 4.170 -0.001 0.000 0.287 199 I C -0.038 176.145 176.117 0.110 0.000 1.012 199 I CA -0.207 61.205 61.300 0.186 0.000 1.195 199 I CB 1.217 39.348 38.000 0.218 0.000 1.350 199 I HN 0.590 nan 8.210 nan 0.000 0.464 200 M N 5.713 125.352 119.600 0.065 0.000 2.149 200 M HA 0.384 4.863 4.480 -0.001 0.000 0.342 200 M C -0.346 175.999 176.300 0.075 0.000 1.068 200 M CA -0.301 55.025 55.300 0.043 0.000 0.991 200 M CB 1.828 34.414 32.600 -0.023 0.000 1.596 200 M HN 0.378 nan 8.290 nan 0.000 0.439 201 T N 4.864 119.468 114.554 0.084 0.000 2.786 201 T HA 0.542 4.892 4.350 -0.001 0.000 0.283 201 T C -2.474 172.275 174.700 0.080 0.000 0.992 201 T CA -1.168 60.982 62.100 0.083 0.000 0.954 201 T CB 1.467 70.386 68.868 0.085 0.000 0.934 201 T HN 0.415 nan 8.240 nan 0.000 0.440 202 P HA 0.464 nan 4.420 nan 0.000 0.287 202 P C 0.472 177.803 177.300 0.051 0.000 1.296 202 P CA -0.278 62.860 63.100 0.064 0.000 0.811 202 P CB 0.757 32.497 31.700 0.068 0.000 1.211 203 G N -1.389 107.433 108.800 0.037 0.000 2.225 203 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.264 203 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.264 203 G C -0.312 174.616 174.900 0.047 0.000 1.060 203 G CA -0.149 44.970 45.100 0.031 0.000 0.833 203 G HN 0.456 nan 8.290 nan 0.000 0.498 204 V N -0.180 119.770 119.914 0.058 0.000 2.483 204 V HA 0.933 5.052 4.120 -0.001 0.000 0.295 204 V C 0.864 177.049 176.094 0.153 0.000 1.035 204 V CA 0.371 62.733 62.300 0.102 0.000 0.896 204 V CB 1.615 33.513 31.823 0.125 0.000 0.986 204 V HN 1.092 nan 8.190 nan 0.000 0.447 219 T N -1.751 112.834 114.554 0.051 0.000 2.828 219 T HA 0.190 4.540 4.350 -0.001 0.000 0.290 219 T C 1.413 176.155 174.700 0.070 0.000 1.019 219 T CA -0.784 61.349 62.100 0.054 0.000 1.031 219 T CB 1.068 69.955 68.868 0.031 0.000 1.001 219 T HN 0.233 nan 8.240 nan 0.000 0.531 220 V N 1.418 121.378 119.914 0.077 0.000 2.287 220 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 220 V C 2.571 178.712 176.094 0.080 0.000 1.053 220 V CA 2.174 64.532 62.300 0.098 0.000 1.027 220 V CB -0.797 31.082 31.823 0.094 0.000 0.646 220 V HN 0.894 nan 8.190 nan 0.000 0.447 221 D N -0.217 120.215 120.400 0.054 0.000 2.149 221 D HA -0.200 4.440 4.640 -0.001 0.000 0.198 221 D C 1.911 178.239 176.300 0.046 0.000 0.990 221 D CA 1.774 55.801 54.000 0.045 0.000 0.839 221 D CB -0.336 40.480 40.800 0.027 0.000 0.948 221 D HN 0.548 nan 8.370 nan 0.000 0.460 222 D N 0.552 120.979 120.400 0.045 0.000 2.078 222 D HA -0.155 4.484 4.640 -0.001 0.000 0.193 222 D C 2.224 178.556 176.300 0.054 0.000 0.990 222 D CA 2.167 56.192 54.000 0.043 0.000 0.827 222 D CB -0.127 40.696 40.800 0.039 0.000 0.975 222 D HN 0.159 nan 8.370 nan 0.000 0.451 223 V N -0.939 119.015 119.914 0.066 0.000 2.343 223 V HA -0.151 3.969 4.120 -0.001 0.000 0.247 223 V C 2.504 178.652 176.094 0.090 0.000 1.051 223 V CA 1.736 64.082 62.300 0.077 0.000 1.036 223 V CB -1.105 30.770 31.823 0.087 0.000 0.654 223 V HN 0.150 nan 8.190 nan 0.000 0.451 224 V N 1.038 121.012 119.914 0.100 0.000 2.407 224 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 224 V C 2.848 178.997 176.094 0.092 0.000 1.055 224 V CA 2.364 64.735 62.300 0.117 0.000 1.049 224 V CB -0.781 31.121 31.823 0.133 0.000 0.662 224 V HN 0.650 nan 8.190 nan 0.000 0.455 225 S N 0.353 116.092 115.700 0.065 0.000 2.402 225 S HA -0.143 4.327 4.470 -0.001 0.000 0.229 225 S C 2.020 176.648 174.600 0.047 0.000 1.021 225 S CA 1.659 59.886 58.200 0.044 0.000 0.974 225 S CB -0.330 62.888 63.200 0.030 0.000 0.800 225 S HN 0.857 nan 8.310 nan 0.000 0.484 226 T N -1.590 112.998 114.554 0.056 0.000 3.148 226 T HA 0.414 4.764 4.350 -0.001 0.000 0.253 226 T C 1.327 176.069 174.700 0.071 0.000 1.134 226 T CA 0.769 62.902 62.100 0.055 0.000 1.051 226 T CB 0.290 69.189 68.868 0.050 0.000 0.959 226 T HN 0.504 nan 8.240 nan 0.000 0.525 227 G N 0.425 109.278 108.800 0.089 0.000 2.198 227 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.156 227 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.156 227 G C 0.041 175.028 174.900 0.145 0.000 1.012 227 G CA -0.228 44.940 45.100 0.114 0.000 0.692 227 G HN 0.563 nan 8.290 nan 0.000 0.492 228 S N 1.031 116.814 115.700 0.139 0.000 2.528 228 S HA 0.406 4.875 4.470 -0.001 0.000 0.277 228 S C 0.742 175.461 174.600 0.198 0.000 1.297 228 S CA -0.193 58.099 58.200 0.154 0.000 1.052 228 S CB 1.344 64.621 63.200 0.129 0.000 0.917 228 S HN 0.270 nan 8.310 nan 0.000 0.492 229 D N 1.472 122.002 120.400 0.216 0.000 2.277 229 D HA 0.217 4.857 4.640 -0.001 0.000 0.209 229 D C 0.278 176.686 176.300 0.179 0.000 0.970 229 D CA 0.870 55.046 54.000 0.293 0.000 0.874 229 D CB 0.399 41.403 40.800 0.340 0.000 0.982 229 D HN 0.391 nan 8.370 nan 0.000 0.504 230 I N 1.608 122.239 120.570 0.102 0.000 2.582 230 I HA 0.267 4.437 4.170 -0.001 0.000 0.292 230 I C -0.520 175.646 176.117 0.082 0.000 1.066 230 I CA -1.028 60.303 61.300 0.051 0.000 1.053 230 I CB 2.801 40.786 38.000 -0.025 0.000 1.241 230 I HN -0.202 nan 8.210 nan 0.000 0.421 231 I N 4.452 125.079 120.570 0.095 0.000 2.336 231 I HA 0.537 4.706 4.170 -0.001 0.000 0.292 231 I C -0.716 175.447 176.117 0.076 0.000 0.991 231 I CA -0.431 60.931 61.300 0.103 0.000 1.227 231 I CB 1.158 39.244 38.000 0.144 0.000 1.366 231 I HN 0.375 nan 8.210 nan 0.000 0.466 232 I N 7.012 127.624 120.570 0.070 0.000 2.307 232 I HA 0.356 4.526 4.170 -0.001 0.000 0.289 232 I C -0.424 175.702 176.117 0.014 0.000 1.021 232 I CA -0.718 60.616 61.300 0.057 0.000 1.224 232 I CB 1.460 39.516 38.000 0.093 0.000 1.376 232 I HN 0.403 nan 8.210 nan 0.000 0.470 233 V N 5.788 125.674 119.914 -0.046 0.000 2.459 233 V HA 0.618 4.738 4.120 -0.001 0.000 0.295 233 V C 0.681 176.711 176.094 -0.106 0.000 1.029 233 V CA -0.314 61.896 62.300 -0.151 0.000 0.874 233 V CB 1.372 32.942 31.823 -0.422 0.000 0.985 233 V HN 0.906 nan 8.190 nan 0.000 0.438 234 G N 2.977 111.719 108.800 -0.097 0.000 3.198 234 G HA2 0.163 4.123 3.960 -0.001 0.000 0.203 234 G HA3 0.163 4.123 3.960 -0.001 0.000 0.203 234 G C 0.939 175.762 174.900 -0.128 0.000 1.950 234 G CA -0.334 44.756 45.100 -0.017 0.000 0.798 234 G HN 0.513 nan 8.290 nan 0.000 0.720 235 R N 0.683 120.983 120.500 -0.334 0.000 2.211 235 R HA -0.092 4.248 4.340 -0.001 0.000 0.240 235 R C 2.453 178.402 176.300 -0.585 0.000 1.144 235 R CA 1.031 56.648 56.100 -0.804 0.000 0.992 235 R CB -0.669 29.311 30.300 -0.534 0.000 0.869 235 R HN 0.411 nan 8.270 nan 0.000 0.462 236 G N 0.786 109.391 108.800 -0.325 0.000 2.535 236 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.218 236 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.218 236 G C 1.374 176.162 174.900 -0.187 0.000 1.122 236 G CA 0.218 45.196 45.100 -0.202 0.000 0.769 236 G HN 0.207 nan 8.290 nan 0.000 0.549 237 L N -1.078 120.007 121.223 -0.229 0.000 2.416 237 L HA 0.280 4.620 4.340 -0.001 0.000 0.216 237 L C 1.938 178.862 176.870 0.090 0.000 1.098 237 L CA 0.524 55.330 54.840 -0.057 0.000 0.840 237 L CB 0.083 42.144 42.059 0.004 0.000 0.981 237 L HN 0.443 nan 8.230 nan 0.000 0.462 238 F N -2.549 117.361 119.950 -0.067 0.000 2.938 238 F HA 0.580 5.107 4.527 -0.001 0.000 0.370 238 F C 0.826 176.603 175.800 -0.038 0.000 0.981 238 F CA -0.678 57.293 58.000 -0.049 0.000 1.108 238 F CB -0.537 38.426 39.000 -0.061 0.000 1.086 238 F HN -0.201 nan 8.300 nan 0.000 0.569 239 A N 1.575 124.035 122.820 -0.600 0.000 2.280 239 A HA 0.475 4.795 4.320 -0.001 0.000 0.268 239 A C 0.909 178.404 177.584 -0.149 0.000 1.111 239 A CA 0.043 51.868 52.037 -0.353 0.000 0.814 239 A CB -0.064 18.652 19.000 -0.472 0.000 1.093 239 A HN 0.397 nan 8.150 nan 0.000 0.498 240 K N -0.973 119.371 120.400 -0.093 0.000 3.035 240 K HA -0.213 4.106 4.320 -0.001 0.000 0.262 240 K C 0.858 177.444 176.600 -0.024 0.000 1.024 240 K CA 0.793 57.049 56.287 -0.052 0.000 0.748 240 K CB -2.171 30.293 32.500 -0.059 0.000 1.247 240 K HN 2.263 nan 8.250 nan 0.000 0.482 241 G N 0.058 108.855 108.800 -0.005 0.000 2.155 241 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.257 241 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.257 241 G C 0.162 175.071 174.900 0.015 0.000 0.983 241 G CA 0.715 45.821 45.100 0.010 0.000 0.676 241 G HN 0.433 nan 8.290 nan 0.000 0.528 242 R N 0.229 120.736 120.500 0.012 0.000 2.694 242 R HA 0.325 4.664 4.340 -0.001 0.000 0.268 242 R C -0.326 176.001 176.300 0.045 0.000 1.061 242 R CA -0.063 56.051 56.100 0.023 0.000 1.133 242 R CB 0.404 30.712 30.300 0.013 0.000 1.020 242 R HN 0.199 nan 8.270 nan 0.000 0.475 243 D N 1.020 121.446 120.400 0.043 0.000 2.396 243 D HA 0.164 4.804 4.640 -0.001 0.000 0.225 243 D C 0.678 177.009 176.300 0.050 0.000 1.121 243 D CA -0.199 53.826 54.000 0.041 0.000 0.853 243 D CB 1.435 42.253 40.800 0.030 0.000 1.043 243 D HN 0.534 nan 8.370 nan 0.000 0.500 244 A N 4.907 127.761 122.820 0.057 0.000 1.948 244 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 244 A C 2.015 179.611 177.584 0.020 0.000 1.177 244 A CA 1.542 53.610 52.037 0.053 0.000 0.636 244 A CB -0.308 18.715 19.000 0.038 0.000 0.815 244 A HN 0.616 nan 8.150 nan 0.000 0.449 245 K N -0.583 119.820 120.400 0.004 0.000 2.057 245 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 245 K C 1.800 178.409 176.600 0.014 0.000 1.050 245 K CA 1.417 57.698 56.287 -0.009 0.000 0.935 245 K CB -0.195 32.296 32.500 -0.015 0.000 0.715 245 K HN 0.252 nan 8.250 nan 0.000 0.439 246 V N 1.634 121.565 119.914 0.028 0.000 2.358 246 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 246 V C 2.121 178.256 176.094 0.069 0.000 1.047 246 V CA 1.670 63.993 62.300 0.039 0.000 1.035 246 V CB -0.338 31.506 31.823 0.035 0.000 0.658 246 V HN 0.327 nan 8.190 nan 0.000 0.452 247 E N 0.683 120.939 120.200 0.094 0.000 2.150 247 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 247 E C 2.343 179.071 176.600 0.213 0.000 0.985 247 E CA 1.308 57.815 56.400 0.179 0.000 0.814 247 E CB -0.746 29.055 29.700 0.168 0.000 0.752 247 E HN 0.600 nan 8.360 nan 0.000 0.466 248 G N 1.356 110.219 108.800 0.104 0.000 2.418 248 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.217 248 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.217 248 G C 1.640 176.597 174.900 0.095 0.000 1.158 248 G CA 1.082 46.226 45.100 0.073 0.000 0.771 248 G HN 0.279 nan 8.290 nan 0.000 0.545 249 E N 0.658 120.900 120.200 0.071 0.000 2.072 249 E HA -0.012 4.338 4.350 -0.001 0.000 0.190 249 E C 2.547 179.193 176.600 0.078 0.000 0.982 249 E CA 0.811 57.246 56.400 0.058 0.000 0.803 249 E CB -0.302 29.419 29.700 0.034 0.000 0.755 249 E HN 0.398 nan 8.360 nan 0.000 0.453 250 R N -1.001 119.549 120.500 0.084 0.000 2.080 250 R HA -0.168 4.171 4.340 -0.001 0.000 0.236 250 R C 2.326 178.627 176.300 0.001 0.000 1.137 250 R CA 1.878 57.992 56.100 0.024 0.000 0.943 250 R CB -0.562 29.732 30.300 -0.011 0.000 0.846 250 R HN 0.316 nan 8.270 nan 0.000 0.431 251 Y N 0.123 120.448 120.300 0.042 0.000 2.314 251 Y HA -0.115 4.434 4.550 -0.001 0.000 0.293 251 Y C 2.607 178.555 175.900 0.080 0.000 1.129 251 Y CA 1.174 59.307 58.100 0.056 0.000 1.201 251 Y CB -0.178 38.309 38.460 0.044 0.000 0.999 251 Y HN 0.030 nan 8.280 nan 0.000 0.541 252 R N 1.066 121.693 120.500 0.212 0.000 2.073 252 R HA -0.216 4.124 4.340 -0.001 0.000 0.234 252 R C 2.300 178.720 176.300 0.199 0.000 1.134 252 R CA 1.929 58.132 56.100 0.170 0.000 0.952 252 R CB -0.261 30.092 30.300 0.089 0.000 0.850 252 R HN 0.268 nan 8.270 nan 0.000 0.433 253 K N -0.068 120.421 120.400 0.148 0.000 2.032 253 K HA -0.141 4.179 4.320 -0.001 0.000 0.209 253 K C 1.962 178.669 176.600 0.178 0.000 1.048 253 K CA 1.561 57.946 56.287 0.162 0.000 0.927 253 K CB -0.201 32.356 32.500 0.094 0.000 0.712 253 K HN 0.260 nan 8.250 nan 0.000 0.441 254 A N 0.685 123.571 122.820 0.110 0.000 1.877 254 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 254 A C 2.400 180.072 177.584 0.147 0.000 1.186 254 A CA 1.987 54.072 52.037 0.079 0.000 0.620 254 A CB -1.325 17.661 19.000 -0.024 0.000 0.822 254 A HN 0.565 nan 8.150 nan 0.000 0.443 255 G N -1.905 107.018 108.800 0.206 0.000 2.402 255 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.216 255 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.216 255 G C 1.549 176.648 174.900 0.332 0.000 1.162 255 G CA 0.824 46.074 45.100 0.249 0.000 0.777 255 G HN 0.657 nan 8.290 nan 0.000 0.539 256 W N 1.399 122.808 121.300 0.183 0.000 2.379 256 W HA -0.036 4.624 4.660 -0.001 0.000 0.307 256 W C 2.242 178.903 176.519 0.237 0.000 1.200 256 W CA 1.396 58.892 57.345 0.252 0.000 1.297 256 W CB 0.081 29.657 29.460 0.193 0.000 1.140 256 W HN 0.367 nan 8.180 nan 0.000 0.507 257 E N 0.288 120.627 120.200 0.232 0.000 2.110 257 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 257 E C 2.325 178.926 176.600 0.002 0.000 0.988 257 E CA 1.275 57.723 56.400 0.080 0.000 0.804 257 E CB -0.396 29.366 29.700 0.103 0.000 0.745 257 E HN 0.216 nan 8.360 nan 0.000 0.458 258 A N 0.906 123.760 122.820 0.057 0.000 1.930 258 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 258 A C 2.039 179.627 177.584 0.008 0.000 1.175 258 A CA 1.303 53.364 52.037 0.039 0.000 0.627 258 A CB -0.660 18.390 19.000 0.084 0.000 0.815 258 A HN 0.421 nan 8.150 nan 0.000 0.443 259 Y N 0.686 120.906 120.300 -0.134 0.000 2.200 259 Y HA -0.113 4.437 4.550 -0.001 0.000 0.290 259 Y C 1.819 177.509 175.900 -0.350 0.000 1.137 259 Y CA 1.637 59.588 58.100 -0.247 0.000 1.163 259 Y CB -0.411 37.855 38.460 -0.323 0.000 0.988 259 Y HN 0.194 nan 8.280 nan 0.000 0.518 260 L N 0.850 121.683 121.223 -0.649 0.000 2.131 260 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 260 L C 2.644 179.278 176.870 -0.394 0.000 1.092 260 L CA 1.834 56.284 54.840 -0.651 0.000 0.759 260 L CB -0.593 41.216 42.059 -0.417 0.000 0.903 260 L HN 0.315 nan 8.230 nan 0.000 0.435 261 R N 0.606 120.956 120.500 -0.251 0.000 2.193 261 R HA -0.066 4.273 4.340 -0.001 0.000 0.213 261 R C 1.413 177.617 176.300 -0.159 0.000 1.055 261 R CA 0.063 56.067 56.100 -0.160 0.000 0.995 261 R CB -0.198 30.048 30.300 -0.089 0.000 0.893 261 R HN 0.146 nan 8.270 nan 0.000 0.459 262 R N 1.060 121.445 120.500 -0.191 0.000 2.537 262 R HA 0.071 4.410 4.340 -0.001 0.000 0.280 262 R C -0.860 175.335 176.300 -0.176 0.000 1.058 262 R CA -0.364 55.648 56.100 -0.146 0.000 1.057 262 R CB 0.536 30.769 30.300 -0.111 0.000 0.973 262 R HN 0.259 nan 8.270 nan 0.000 0.438 263 C N 4.390 123.622 119.300 -0.114 0.000 2.566 263 C HA 0.301 4.760 4.460 -0.001 0.000 0.393 263 C C 1.152 176.078 174.990 -0.108 0.000 1.309 263 C CA -0.489 58.465 59.018 -0.106 0.000 1.801 263 C CB -0.281 27.418 27.740 -0.068 0.000 2.493 263 C HN 0.872 nan 8.230 nan 0.000 0.575 264 G N 2.169 110.891 108.800 -0.130 0.000 2.504 264 G HA2 0.442 4.402 3.960 -0.001 0.000 0.288 264 G HA3 0.442 4.402 3.960 -0.001 0.000 0.288 264 G C -0.493 174.361 174.900 -0.077 0.000 1.182 264 G CA -0.147 44.883 45.100 -0.116 0.000 0.894 264 G HN 0.712 nan 8.290 nan 0.000 0.521 265 Q N 0.107 119.869 119.800 -0.064 0.000 2.281 265 Q HA 0.225 4.564 4.340 -0.001 0.000 0.267 265 Q C 0.400 176.370 176.000 -0.050 0.000 1.053 265 Q CA 0.435 56.208 55.803 -0.049 0.000 0.905 265 Q CB 0.289 29.001 28.738 -0.043 0.000 1.195 265 Q HN 0.562 nan 8.270 nan 0.000 0.398 266 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 266 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 266 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 266 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481