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 1r52_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSTFGKLFRV TTYGESHCKS VGCIVDGVPP GMSLTEADIQ PQLTRRRXXX DATA SEQUENCE XXXXXXXXXX XRVEIQSGTE FGKTLGTPIA MMIKXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRETI GRVASGAIAE KFLAQNSNVE DATA SEQUENCE IVAFVTQIGE IKMNRDSFDP EFQHLLNTIT REKVDSMGPI RCPDASVAGL DATA SEQUENCE MVKEIEKYRG NKDSIGGVVT CVVRNLPTGL GEPCFDKLEA MLAHAMLSIP DATA SEQUENCE ASKGFEIGSG FQGVSVPGSK HNDPFYXXXX XXXXXTKTNN SGGVQGGISN DATA SEQUENCE GENIYFSVPF KSVXXXXXXX XXXXXXXXXX XXXXXXRHDP AVTPRAIPIV DATA SEQUENCE EAMTALVLAD ALLIQKARDF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 S N 0.020 115.768 115.700 0.080 0.000 2.539 2 S HA 0.197 4.663 4.470 -0.007 0.000 0.221 2 S C -0.049 174.620 174.600 0.115 0.000 0.987 2 S CA -0.196 58.059 58.200 0.091 0.000 0.929 2 S CB 0.282 63.531 63.200 0.080 0.000 0.832 2 S HN 0.700 nan 8.310 nan 0.000 0.492 3 T N 2.482 117.107 114.554 0.117 0.000 2.794 3 T HA 0.566 4.911 4.350 -0.007 0.000 0.280 3 T C -1.251 173.569 174.700 0.200 0.000 0.987 3 T CA -0.263 61.912 62.100 0.125 0.000 0.993 3 T CB 0.860 69.765 68.868 0.063 0.000 0.939 3 T HN 0.241 nan 8.240 nan 0.000 0.449 4 F N 2.455 122.445 119.950 0.066 0.000 2.518 4 F HA 0.653 5.176 4.527 -0.008 0.000 0.323 4 F C 0.350 176.200 175.800 0.083 0.000 1.129 4 F CA 0.218 58.270 58.000 0.085 0.000 0.920 4 F CB 0.916 39.976 39.000 0.100 0.000 1.160 4 F HN 0.928 nan 8.300 nan 0.000 0.440 5 G N 4.671 113.093 108.800 -0.631 0.000 2.555 5 G HA2 -0.145 3.810 3.960 -0.007 0.000 0.686 5 G HA3 -0.145 3.810 3.960 -0.007 0.000 0.686 5 G C -0.662 174.100 174.900 -0.230 0.000 1.275 5 G CA -0.227 44.571 45.100 -0.503 0.000 0.871 5 G HN 0.964 nan 8.290 nan 0.000 0.603 6 K N -0.688 119.613 120.400 -0.164 0.000 2.161 6 K HA 0.460 4.776 4.320 -0.007 0.000 0.205 6 K C 2.229 178.797 176.600 -0.053 0.000 1.035 6 K CA 0.877 57.104 56.287 -0.101 0.000 0.970 6 K CB -0.110 32.334 32.500 -0.094 0.000 0.866 6 K HN 0.418 nan 8.250 nan 0.000 0.461 7 L N -0.836 120.375 121.223 -0.020 0.000 2.445 7 L HA 0.254 4.589 4.340 -0.007 0.000 0.207 7 L C 0.354 177.222 176.870 -0.003 0.000 1.053 7 L CA -0.236 54.597 54.840 -0.012 0.000 0.841 7 L CB 0.287 42.349 42.059 0.006 0.000 1.074 7 L HN 0.037 nan 8.230 nan 0.000 0.479 8 F N 2.341 122.234 119.950 -0.095 0.000 2.377 8 F HA 0.350 4.873 4.527 -0.006 0.000 0.360 8 F C 0.560 176.329 175.800 -0.053 0.000 1.147 8 F CA -0.522 57.422 58.000 -0.093 0.000 1.170 8 F CB 0.113 39.057 39.000 -0.092 0.000 1.339 8 F HN -0.140 nan 8.300 nan 0.000 0.552 9 R N 3.326 123.796 120.500 -0.050 0.000 2.668 9 R HA 0.751 5.086 4.340 -0.007 0.000 0.279 9 R C -1.432 174.908 176.300 0.066 0.000 0.976 9 R CA -1.091 55.028 56.100 0.032 0.000 0.978 9 R CB 2.368 32.652 30.300 -0.027 0.000 1.133 9 R HN 0.400 nan 8.270 nan 0.000 0.484 10 V N 1.209 121.219 119.914 0.159 0.000 2.686 10 V HA 0.511 4.626 4.120 -0.007 0.000 0.306 10 V C -1.320 174.858 176.094 0.140 0.000 1.065 10 V CA -0.178 62.214 62.300 0.153 0.000 0.894 10 V CB 2.369 34.326 31.823 0.223 0.000 1.004 10 V HN 0.779 nan 8.190 nan 0.000 0.424 11 T N 5.005 119.620 114.554 0.102 0.000 2.824 11 T HA 0.731 5.076 4.350 -0.007 0.000 0.282 11 T C -0.285 174.489 174.700 0.125 0.000 0.993 11 T CA -0.273 61.889 62.100 0.102 0.000 0.967 11 T CB 1.571 70.481 68.868 0.070 0.000 0.960 11 T HN 1.030 nan 8.240 nan 0.000 0.441 12 T N 0.303 114.935 114.554 0.129 0.000 2.916 12 T HA 0.846 5.191 4.350 -0.007 0.000 0.292 12 T C -1.298 173.521 174.700 0.198 0.000 1.064 12 T CA -1.008 61.169 62.100 0.128 0.000 1.011 12 T CB 1.637 70.531 68.868 0.042 0.000 1.152 12 T HN 0.749 nan 8.240 nan 0.000 0.510 13 Y N -2.092 118.210 120.300 0.003 0.000 2.558 13 Y HA 0.732 5.279 4.550 -0.005 0.000 0.333 13 Y C -0.673 175.215 175.900 -0.019 0.000 1.125 13 Y CA -0.884 57.212 58.100 -0.007 0.000 1.039 13 Y CB 1.207 39.662 38.460 -0.008 0.000 1.331 13 Y HN 1.292 nan 8.280 nan 0.000 0.456 14 G N 2.734 111.530 108.800 -0.007 0.000 2.046 14 G HA2 0.301 4.257 3.960 -0.007 0.000 0.245 14 G HA3 0.301 4.257 3.960 -0.007 0.000 0.245 14 G C -0.876 173.975 174.900 -0.082 0.000 1.723 14 G CA -0.694 44.333 45.100 -0.122 0.000 0.909 14 G HN 0.535 nan 8.290 nan 0.000 0.737 15 E N 0.774 120.900 120.200 -0.124 0.000 2.057 15 E HA 0.204 4.549 4.350 -0.007 0.000 0.191 15 E C 2.005 178.497 176.600 -0.180 0.000 0.959 15 E CA 1.814 58.102 56.400 -0.187 0.000 0.828 15 E CB 0.200 29.653 29.700 -0.412 0.000 0.800 15 E HN 1.494 nan 8.360 nan 0.000 0.460 16 S N -0.502 115.061 115.700 -0.229 0.000 4.529 16 S HA -0.211 4.255 4.470 -0.007 0.000 0.204 16 S C 1.566 176.107 174.600 -0.097 0.000 1.020 16 S CA 0.666 58.795 58.200 -0.119 0.000 0.911 16 S CB -1.636 61.541 63.200 -0.038 0.000 0.698 16 S HN 0.367 nan 8.310 nan 0.000 0.507 17 H N 1.683 120.758 119.070 0.008 0.000 2.489 17 H HA 0.432 4.983 4.556 -0.008 0.000 0.295 17 H C 1.104 176.441 175.328 0.015 0.000 1.082 17 H CA 0.991 57.045 56.048 0.010 0.000 1.295 17 H CB -0.924 28.844 29.762 0.010 0.000 1.380 17 H HN 0.758 nan 8.280 nan 0.000 0.548 18 C N 1.348 120.448 119.300 -0.335 0.000 2.422 18 C HA 0.147 4.603 4.460 -0.007 0.000 0.364 18 C C 1.803 176.765 174.990 -0.046 0.000 1.251 18 C CA -0.550 58.382 59.018 -0.144 0.000 2.441 18 C CB 1.322 28.926 27.740 -0.226 0.000 2.393 18 C HN 0.665 nan 8.230 nan 0.000 0.606 19 K N 1.227 121.630 120.400 0.005 0.000 2.034 19 K HA -0.116 4.199 4.320 -0.007 0.000 0.214 19 K C 0.675 177.279 176.600 0.008 0.000 1.051 19 K CA 1.789 58.087 56.287 0.018 0.000 0.931 19 K CB -0.220 32.301 32.500 0.035 0.000 0.715 19 K HN 0.815 nan 8.250 nan 0.000 0.446 20 S N -0.797 114.913 115.700 0.017 0.000 2.638 20 S HA 0.637 5.103 4.470 -0.007 0.000 0.274 20 S C -0.839 173.727 174.600 -0.057 0.000 1.157 20 S CA -0.877 57.329 58.200 0.009 0.000 0.826 20 S CB 2.078 65.329 63.200 0.084 0.000 1.139 20 S HN 0.125 nan 8.310 nan 0.000 0.474 21 V N -2.435 117.361 119.914 -0.196 0.000 3.012 21 V HA 1.045 5.161 4.120 -0.007 0.000 0.307 21 V C -0.050 175.625 176.094 -0.698 0.000 1.166 21 V CA 0.271 62.239 62.300 -0.553 0.000 0.974 21 V CB 1.136 32.747 31.823 -0.353 0.000 1.040 21 V HN 1.707 nan 8.190 nan 0.000 0.428 22 G N 0.558 108.557 108.800 -1.336 0.000 2.677 22 G HA2 0.848 4.804 3.960 -0.007 0.000 0.283 22 G HA3 0.848 4.804 3.960 -0.007 0.000 0.283 22 G C -0.662 174.101 174.900 -0.229 0.000 1.221 22 G CA 0.138 44.925 45.100 -0.521 0.000 0.851 22 G HN 2.297 nan 8.290 nan 0.000 0.504 23 C N -1.540 117.831 119.300 0.119 0.000 3.253 23 C HA 0.752 5.208 4.460 -0.007 0.000 0.342 23 C C -1.184 173.888 174.990 0.137 0.000 1.306 23 C CA -1.119 57.993 59.018 0.157 0.000 1.207 23 C CB 0.416 28.199 27.740 0.072 0.000 1.479 23 C HN 0.841 nan 8.230 nan 0.000 0.469 24 I N 2.131 122.762 120.570 0.102 0.000 2.382 24 I HA 0.513 4.678 4.170 -0.007 0.000 0.286 24 I C -0.362 175.763 176.117 0.014 0.000 1.002 24 I CA -0.579 60.748 61.300 0.045 0.000 1.135 24 I CB 1.821 39.836 38.000 0.024 0.000 1.288 24 I HN 0.606 nan 8.210 nan 0.000 0.448 25 V N 5.010 124.911 119.914 -0.021 0.000 2.439 25 V HA 0.364 4.480 4.120 -0.007 0.000 0.282 25 V C -0.385 175.600 176.094 -0.181 0.000 1.039 25 V CA -0.240 62.004 62.300 -0.094 0.000 0.913 25 V CB 1.607 33.371 31.823 -0.097 0.000 0.983 25 V HN 0.645 nan 8.190 nan 0.000 0.460 26 D N 2.365 122.620 120.400 -0.243 0.000 2.671 26 D HA 0.632 5.268 4.640 -0.007 0.000 0.232 26 D C 0.680 176.764 176.300 -0.359 0.000 1.114 26 D CA 0.590 54.447 54.000 -0.239 0.000 0.858 26 D CB 2.042 42.759 40.800 -0.139 0.000 1.544 26 D HN 0.750 nan 8.370 nan 0.000 0.471 27 G N 1.064 109.674 108.800 -0.317 0.000 2.195 27 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.246 27 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.246 27 G C 0.187 174.807 174.900 -0.466 0.000 0.984 27 G CA 0.174 45.060 45.100 -0.356 0.000 0.633 27 G HN 0.659 nan 8.290 nan 0.000 0.525 28 V N 4.015 123.606 119.914 -0.539 0.000 2.529 28 V HA 0.323 4.439 4.120 -0.007 0.000 0.292 28 V C -0.677 175.286 176.094 -0.218 0.000 1.028 28 V CA -0.591 61.457 62.300 -0.420 0.000 1.074 28 V CB 0.705 32.356 31.823 -0.286 0.000 0.958 28 V HN 0.363 nan 8.190 nan 0.000 0.481 29 P HA 0.199 nan 4.420 nan 0.000 0.269 29 P C -2.661 174.632 177.300 -0.011 0.000 1.215 29 P CA -1.334 61.733 63.100 -0.055 0.000 0.780 29 P CB 0.183 31.904 31.700 0.035 0.000 0.898 30 P HA 0.219 nan 4.420 nan 0.000 0.279 30 P C 0.662 177.983 177.300 0.035 0.000 1.239 30 P CA 0.565 63.669 63.100 0.006 0.000 0.789 30 P CB 0.890 32.589 31.700 -0.002 0.000 0.933 31 G N 2.432 111.257 108.800 0.040 0.000 1.929 31 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.219 31 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.219 31 G C 0.069 175.008 174.900 0.065 0.000 2.200 31 G CA -0.103 45.030 45.100 0.056 0.000 1.552 31 G HN 0.627 nan 8.290 nan 0.000 0.498 32 M N 2.305 121.957 119.600 0.087 0.000 2.162 32 M HA 0.012 4.488 4.480 -0.007 0.000 0.509 32 M C 0.335 176.681 176.300 0.076 0.000 1.286 32 M CA 0.633 55.992 55.300 0.097 0.000 0.642 32 M CB -0.106 32.578 32.600 0.141 0.000 1.945 32 M HN 0.490 nan 8.290 nan 0.000 0.564 33 S N 5.588 121.330 115.700 0.070 0.000 2.516 33 S HA 0.431 4.896 4.470 -0.007 0.000 0.282 33 S C -0.469 174.169 174.600 0.063 0.000 1.286 33 S CA -0.521 57.717 58.200 0.062 0.000 1.066 33 S CB 0.610 63.843 63.200 0.055 0.000 0.884 33 S HN 0.543 nan 8.310 nan 0.000 0.491 34 L N 4.107 125.364 121.223 0.056 0.000 2.639 34 L HA 0.529 4.865 4.340 -0.007 0.000 0.264 34 L C -0.314 176.582 176.870 0.043 0.000 0.948 34 L CA 0.074 54.946 54.840 0.053 0.000 0.912 34 L CB 1.793 43.885 42.059 0.055 0.000 1.294 34 L HN 0.784 nan 8.230 nan 0.000 0.412 35 T N -0.538 114.042 114.554 0.042 0.000 2.887 35 T HA 0.504 4.850 4.350 -0.007 0.000 0.292 35 T C 0.698 175.418 174.700 0.034 0.000 1.087 35 T CA -0.504 61.617 62.100 0.036 0.000 1.009 35 T CB 1.560 70.450 68.868 0.036 0.000 1.203 35 T HN 0.479 nan 8.240 nan 0.000 0.518 36 E N 0.495 120.712 120.200 0.029 0.000 2.233 36 E HA -0.073 4.273 4.350 -0.007 0.000 0.199 36 E C 2.197 178.813 176.600 0.026 0.000 1.004 36 E CA 1.643 58.059 56.400 0.026 0.000 0.819 36 E CB -0.685 29.028 29.700 0.022 0.000 0.738 36 E HN 0.749 nan 8.360 nan 0.000 0.478 37 A N 1.108 123.944 122.820 0.027 0.000 1.933 37 A HA -0.222 4.093 4.320 -0.007 0.000 0.218 37 A C 1.619 179.220 177.584 0.028 0.000 1.175 37 A CA 1.676 53.728 52.037 0.025 0.000 0.628 37 A CB -0.323 18.692 19.000 0.025 0.000 0.814 37 A HN 0.149 nan 8.150 nan 0.000 0.444 38 D N -0.697 119.723 120.400 0.034 0.000 2.264 38 D HA -0.062 4.573 4.640 -0.007 0.000 0.208 38 D C 1.480 177.805 176.300 0.041 0.000 0.966 38 D CA 1.089 55.113 54.000 0.040 0.000 0.864 38 D CB 0.011 40.842 40.800 0.051 0.000 0.933 38 D HN 0.479 nan 8.370 nan 0.000 0.499 39 I N 0.061 120.653 120.570 0.036 0.000 2.947 39 I HA -0.115 4.051 4.170 -0.007 0.000 0.263 39 I C 2.254 178.386 176.117 0.025 0.000 1.130 39 I CA 0.295 61.615 61.300 0.035 0.000 1.448 39 I CB -0.172 37.849 38.000 0.035 0.000 1.222 39 I HN -0.268 nan 8.210 nan 0.000 0.453 40 Q N 1.544 121.357 119.800 0.021 0.000 2.118 40 Q HA -0.205 4.131 4.340 -0.007 0.000 0.211 40 Q C -0.794 175.214 176.000 0.013 0.000 0.998 40 Q CA 2.556 58.368 55.803 0.014 0.000 0.872 40 Q CB -1.551 27.195 28.738 0.014 0.000 0.925 40 Q HN 0.281 nan 8.270 nan 0.000 0.414 41 P HA -0.214 nan 4.420 nan 0.000 0.214 41 P C 1.070 178.378 177.300 0.012 0.000 1.169 41 P CA 1.533 64.641 63.100 0.013 0.000 0.908 41 P CB -0.153 31.556 31.700 0.016 0.000 0.791 42 Q N -0.530 119.279 119.800 0.016 0.000 2.135 42 Q HA -0.090 4.245 4.340 -0.007 0.000 0.204 42 Q C 2.481 178.486 176.000 0.008 0.000 0.981 42 Q CA 1.134 56.946 55.803 0.015 0.000 0.856 42 Q CB -0.841 27.911 28.738 0.022 0.000 0.902 42 Q HN 0.380 nan 8.270 nan 0.000 0.425 43 L N -0.217 121.010 121.223 0.007 0.000 2.083 43 L HA -0.171 4.164 4.340 -0.007 0.000 0.209 43 L C 2.342 179.210 176.870 -0.002 0.000 1.083 43 L CA 1.391 56.230 54.840 -0.000 0.000 0.752 43 L CB -0.779 41.279 42.059 -0.001 0.000 0.899 43 L HN 0.153 nan 8.230 nan 0.000 0.433 44 T N -0.703 113.851 114.554 0.001 0.000 2.788 44 T HA -0.169 4.176 4.350 -0.007 0.000 0.268 44 T C 1.937 176.635 174.700 -0.002 0.000 1.044 44 T CA 1.104 63.204 62.100 -0.000 0.000 1.139 44 T CB -0.189 68.681 68.868 0.002 0.000 0.867 44 T HN 0.271 nan 8.240 nan 0.000 0.454 45 R N 0.792 121.291 120.500 -0.001 0.000 2.316 45 R HA 0.024 4.360 4.340 -0.007 0.000 0.202 45 R C 2.564 178.859 176.300 -0.009 0.000 1.029 45 R CA 0.576 56.675 56.100 -0.002 0.000 1.018 45 R CB -0.021 30.281 30.300 0.003 0.000 0.888 45 R HN 0.520 nan 8.270 nan 0.000 0.471 46 R N 0.293 120.786 120.500 -0.012 0.000 2.112 46 R HA 0.059 4.394 4.340 -0.007 0.000 0.216 46 R C 1.305 177.592 176.300 -0.021 0.000 1.080 46 R CA -0.112 55.975 56.100 -0.021 0.000 0.996 46 R CB -0.189 30.097 30.300 -0.023 0.000 0.902 46 R HN -0.062 nan 8.270 nan 0.000 0.449 63 V N 1.669 121.586 119.914 0.005 0.000 2.680 63 V HA 0.497 4.613 4.120 -0.007 0.000 0.309 63 V C -0.565 175.537 176.094 0.013 0.000 1.052 63 V CA -0.699 61.606 62.300 0.008 0.000 0.908 63 V CB 1.971 33.800 31.823 0.010 0.000 1.001 63 V HN 0.857 nan 8.190 nan 0.000 0.431 64 E N 4.029 124.240 120.200 0.017 0.000 2.260 64 E HA 0.574 4.919 4.350 -0.007 0.000 0.266 64 E C -1.188 175.424 176.600 0.021 0.000 0.887 64 E CA -0.801 55.611 56.400 0.019 0.000 0.777 64 E CB 1.993 31.704 29.700 0.018 0.000 1.205 64 E HN 0.568 nan 8.360 nan 0.000 0.414 65 I N 3.311 123.891 120.570 0.018 0.000 2.668 65 I HA -0.106 4.060 4.170 -0.007 0.000 0.285 65 I C 1.065 177.188 176.117 0.009 0.000 1.168 65 I CA 0.463 61.772 61.300 0.015 0.000 1.424 65 I CB 0.572 38.579 38.000 0.012 0.000 1.377 65 I HN 0.669 nan 8.210 nan 0.000 0.560 66 Q N 4.439 124.244 119.800 0.009 0.000 2.247 66 Q HA 0.153 4.489 4.340 -0.007 0.000 0.211 66 Q C 0.022 176.015 176.000 -0.012 0.000 0.861 66 Q CA 0.011 55.816 55.803 0.002 0.000 0.949 66 Q CB 0.819 29.564 28.738 0.011 0.000 1.115 66 Q HN 0.882 nan 8.270 nan 0.000 0.507 67 S N -3.063 112.627 115.700 -0.017 0.000 2.655 67 S HA 0.558 5.024 4.470 -0.007 0.000 0.266 67 S C 0.484 175.061 174.600 -0.038 0.000 1.149 67 S CA -0.184 57.996 58.200 -0.033 0.000 0.818 67 S CB 1.019 64.199 63.200 -0.033 0.000 1.130 67 S HN 0.276 nan 8.310 nan 0.000 0.476 68 G N 0.156 108.925 108.800 -0.052 0.000 2.179 68 G HA2 -0.109 3.846 3.960 -0.007 0.000 0.260 68 G HA3 -0.109 3.846 3.960 -0.007 0.000 0.260 68 G C 0.231 175.097 174.900 -0.056 0.000 0.977 68 G CA 0.994 46.060 45.100 -0.056 0.000 0.641 68 G HN 2.125 nan 8.290 nan 0.000 0.533 69 T N -2.566 111.950 114.554 -0.063 0.000 2.900 69 T HA 0.727 5.073 4.350 -0.007 0.000 0.295 69 T C -0.949 173.671 174.700 -0.133 0.000 1.044 69 T CA -0.100 61.958 62.100 -0.069 0.000 0.995 69 T CB 3.093 71.941 68.868 -0.034 0.000 1.072 69 T HN 0.530 nan 8.240 nan 0.000 0.473 70 E N 1.624 121.710 120.200 -0.191 0.000 2.287 70 E HA 0.478 4.824 4.350 -0.007 0.000 0.274 70 E C -1.068 175.327 176.600 -0.342 0.000 0.896 70 E CA -0.960 55.177 56.400 -0.439 0.000 0.788 70 E CB 0.629 29.924 29.700 -0.675 0.000 1.244 70 E HN 0.609 nan 8.360 nan 0.000 0.408 71 F N 2.743 122.699 119.950 0.009 0.000 3.043 71 F HA -0.184 4.340 4.527 -0.006 0.000 0.290 71 F C 0.973 176.781 175.800 0.012 0.000 0.844 71 F CA 1.202 59.208 58.000 0.010 0.000 1.184 71 F CB -1.999 37.007 39.000 0.009 0.000 1.246 71 F HN 0.840 nan 8.300 nan 0.000 0.536 72 G N -0.629 108.244 108.800 0.122 0.000 2.143 72 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.248 72 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.248 72 G C 0.283 175.223 174.900 0.067 0.000 0.991 72 G CA 0.390 45.540 45.100 0.083 0.000 0.689 72 G HN 0.552 nan 8.290 nan 0.000 0.522 73 K N 0.091 120.523 120.400 0.054 0.000 2.395 73 K HA 0.603 4.918 4.320 -0.007 0.000 0.247 73 K C 0.302 176.909 176.600 0.012 0.000 0.973 73 K CA -0.205 56.109 56.287 0.047 0.000 0.828 73 K CB 1.622 34.165 32.500 0.071 0.000 1.272 73 K HN 0.266 nan 8.250 nan 0.000 0.439 74 T N -0.578 113.987 114.554 0.018 0.000 2.869 74 T HA 0.250 4.596 4.350 -0.007 0.000 0.295 74 T C 1.239 175.927 174.700 -0.019 0.000 0.987 74 T CA -0.528 61.569 62.100 -0.004 0.000 1.109 74 T CB 0.392 69.262 68.868 0.005 0.000 0.932 74 T HN 0.429 nan 8.240 nan 0.000 0.518 75 L N 2.091 123.288 121.223 -0.044 0.000 2.554 75 L HA 0.281 4.616 4.340 -0.007 0.000 0.226 75 L C 2.118 178.961 176.870 -0.046 0.000 1.137 75 L CA 0.391 55.200 54.840 -0.051 0.000 0.863 75 L CB -0.610 41.406 42.059 -0.072 0.000 0.985 75 L HN 1.167 nan 8.230 nan 0.000 0.451 76 G N 0.770 109.539 108.800 -0.051 0.000 2.160 76 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.251 76 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.251 76 G C 0.297 175.151 174.900 -0.077 0.000 1.008 76 G CA 0.490 45.551 45.100 -0.065 0.000 0.724 76 G HN 0.402 nan 8.290 nan 0.000 0.514 77 T N -2.503 112.005 114.554 -0.077 0.000 2.940 77 T HA 0.719 5.065 4.350 -0.007 0.000 0.288 77 T C -2.860 171.787 174.700 -0.087 0.000 1.045 77 T CA -2.013 60.041 62.100 -0.076 0.000 1.018 77 T CB 2.410 71.240 68.868 -0.063 0.000 1.151 77 T HN -0.028 nan 8.240 nan 0.000 0.529 78 P HA 0.179 nan 4.420 nan 0.000 0.260 78 P C -0.808 176.453 177.300 -0.064 0.000 1.172 78 P CA 0.272 63.324 63.100 -0.079 0.000 0.760 78 P CB -0.009 31.654 31.700 -0.061 0.000 0.773 79 I N 2.588 123.119 120.570 -0.065 0.000 2.330 79 I HA 0.467 4.632 4.170 -0.007 0.000 0.289 79 I C 0.354 176.462 176.117 -0.014 0.000 1.001 79 I CA -0.650 60.626 61.300 -0.040 0.000 1.193 79 I CB 1.426 39.401 38.000 -0.041 0.000 1.345 79 I HN 0.269 nan 8.210 nan 0.000 0.461 80 A N 8.239 131.060 122.820 0.001 0.000 2.288 80 A HA 0.874 5.189 4.320 -0.007 0.000 0.320 80 A C -0.470 177.139 177.584 0.043 0.000 1.217 80 A CA -0.545 51.510 52.037 0.030 0.000 0.840 80 A CB 0.854 19.869 19.000 0.026 0.000 1.179 80 A HN 0.740 nan 8.150 nan 0.000 0.504 81 M N 2.997 122.634 119.600 0.062 0.000 2.465 81 M HA 0.542 5.018 4.480 -0.007 0.000 0.316 81 M C -0.458 175.881 176.300 0.065 0.000 1.121 81 M CA -0.067 55.263 55.300 0.050 0.000 0.934 81 M CB 2.229 34.849 32.600 0.034 0.000 1.692 81 M HN 0.803 nan 8.290 nan 0.000 0.444 82 M N 3.496 123.126 119.600 0.051 0.000 2.395 82 M HA 0.646 5.121 4.480 -0.007 0.000 0.307 82 M C -2.141 174.163 176.300 0.007 0.000 1.091 82 M CA -0.683 54.647 55.300 0.051 0.000 0.919 82 M CB 1.757 34.413 32.600 0.093 0.000 1.662 82 M HN 0.718 nan 8.290 nan 0.000 0.440 83 I N 4.110 124.661 120.570 -0.030 0.000 2.465 83 I HA 0.429 4.594 4.170 -0.007 0.000 0.291 83 I C -0.244 175.853 176.117 -0.034 0.000 1.014 83 I CA -0.360 60.918 61.300 -0.036 0.000 1.093 83 I CB 2.192 40.157 38.000 -0.058 0.000 1.267 83 I HN 0.692 nan 8.210 nan 0.000 0.431 128 E N -0.155 120.023 120.200 -0.037 0.000 2.388 128 E HA 0.249 4.594 4.350 -0.007 0.000 0.282 128 E C -1.180 175.389 176.600 -0.052 0.000 1.026 128 E CA 0.190 56.558 56.400 -0.053 0.000 0.820 128 E CB 1.925 31.574 29.700 -0.085 0.000 1.226 128 E HN 0.424 nan 8.360 nan 0.000 0.432 129 T N -0.576 113.948 114.554 -0.049 0.000 3.058 129 T HA 0.182 4.527 4.350 -0.007 0.000 0.278 129 T C 1.585 176.259 174.700 -0.044 0.000 0.974 129 T CA 0.339 62.413 62.100 -0.043 0.000 0.893 129 T CB -0.366 68.484 68.868 -0.031 0.000 1.138 129 T HN 0.491 nan 8.240 nan 0.000 0.529 130 I N 0.355 120.892 120.570 -0.055 0.000 2.361 130 I HA 0.147 4.313 4.170 -0.007 0.000 0.251 130 I C 2.569 178.656 176.117 -0.050 0.000 1.133 130 I CA 1.255 62.524 61.300 -0.051 0.000 1.413 130 I CB -1.402 36.562 38.000 -0.059 0.000 1.073 130 I HN 0.297 nan 8.210 nan 0.000 0.424 131 G N 1.661 110.418 108.800 -0.070 0.000 2.476 131 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.218 131 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.218 131 G C 1.881 176.775 174.900 -0.010 0.000 1.164 131 G CA 0.832 45.901 45.100 -0.050 0.000 0.768 131 G HN 0.358 nan 8.290 nan 0.000 0.560 132 R N -0.444 120.043 120.500 -0.021 0.000 2.070 132 R HA -0.038 4.297 4.340 -0.007 0.000 0.232 132 R C 2.767 179.069 176.300 0.004 0.000 1.138 132 R CA 1.435 57.525 56.100 -0.017 0.000 0.936 132 R CB -0.792 29.481 30.300 -0.046 0.000 0.839 132 R HN 0.288 nan 8.270 nan 0.000 0.429 133 V N 1.108 121.020 119.914 -0.003 0.000 2.287 133 V HA -0.279 3.836 4.120 -0.007 0.000 0.248 133 V C 2.464 178.573 176.094 0.024 0.000 1.053 133 V CA 2.022 64.327 62.300 0.008 0.000 1.027 133 V CB -0.798 31.025 31.823 -0.001 0.000 0.646 133 V HN 0.465 nan 8.190 nan 0.000 0.447 134 A N 0.759 123.590 122.820 0.019 0.000 1.865 134 A HA -0.249 4.066 4.320 -0.007 0.000 0.217 134 A C 2.566 180.187 177.584 0.062 0.000 1.191 134 A CA 2.700 54.756 52.037 0.032 0.000 0.623 134 A CB -0.961 18.048 19.000 0.016 0.000 0.826 134 A HN 0.701 nan 8.150 nan 0.000 0.444 135 S N -0.549 115.196 115.700 0.074 0.000 2.423 135 S HA 0.064 4.529 4.470 -0.007 0.000 0.231 135 S C 1.985 176.683 174.600 0.163 0.000 1.014 135 S CA 1.267 59.546 58.200 0.130 0.000 0.965 135 S CB -0.983 62.303 63.200 0.143 0.000 0.785 135 S HN 0.716 nan 8.310 nan 0.000 0.495 136 G N 1.572 110.435 108.800 0.105 0.000 2.418 136 G HA2 0.043 3.998 3.960 -0.007 0.000 0.217 136 G HA3 0.043 3.998 3.960 -0.007 0.000 0.217 136 G C 1.681 176.632 174.900 0.084 0.000 1.158 136 G CA 0.755 45.905 45.100 0.083 0.000 0.771 136 G HN 0.785 nan 8.290 nan 0.000 0.545 137 A N 0.663 123.532 122.820 0.082 0.000 1.933 137 A HA 0.045 4.361 4.320 -0.007 0.000 0.218 137 A C 2.387 180.038 177.584 0.111 0.000 1.175 137 A CA 1.228 53.312 52.037 0.078 0.000 0.628 137 A CB -0.308 18.730 19.000 0.062 0.000 0.814 137 A HN 0.399 nan 8.150 nan 0.000 0.444 138 I N -0.418 120.243 120.570 0.151 0.000 2.202 138 I HA -0.252 3.913 4.170 -0.007 0.000 0.242 138 I C 2.985 179.271 176.117 0.281 0.000 1.091 138 I CA 1.011 62.437 61.300 0.210 0.000 1.368 138 I CB -0.419 37.719 38.000 0.230 0.000 1.058 138 I HN 0.354 nan 8.210 nan 0.000 0.410 139 A N 0.218 123.186 122.820 0.247 0.000 1.940 139 A HA -0.274 4.041 4.320 -0.007 0.000 0.219 139 A C 2.275 179.906 177.584 0.078 0.000 1.176 139 A CA 2.001 54.053 52.037 0.024 0.000 0.631 139 A CB -0.605 18.265 19.000 -0.216 0.000 0.814 139 A HN 0.481 nan 8.150 nan 0.000 0.446 140 E N -0.582 119.667 120.200 0.081 0.000 2.046 140 E HA -0.185 4.160 4.350 -0.007 0.000 0.190 140 E C 2.082 178.721 176.600 0.065 0.000 0.982 140 E CA 1.335 57.769 56.400 0.057 0.000 0.800 140 E CB -0.078 29.653 29.700 0.051 0.000 0.756 140 E HN 0.621 nan 8.360 nan 0.000 0.449 141 K N -0.002 120.458 120.400 0.100 0.000 2.057 141 K HA -0.196 4.120 4.320 -0.007 0.000 0.207 141 K C 1.970 178.643 176.600 0.121 0.000 1.049 141 K CA 1.370 57.714 56.287 0.096 0.000 0.931 141 K CB -0.373 32.193 32.500 0.110 0.000 0.714 141 K HN 0.098 nan 8.250 nan 0.000 0.440 142 F N 1.522 121.513 119.950 0.067 0.000 2.115 142 F HA -0.240 4.283 4.527 -0.006 0.000 0.300 142 F C 1.505 177.324 175.800 0.031 0.000 1.092 142 F CA 1.667 59.712 58.000 0.076 0.000 1.245 142 F CB -0.301 38.787 39.000 0.146 0.000 0.995 142 F HN 0.024 nan 8.300 nan 0.000 0.481 143 L N -0.545 120.549 121.223 -0.216 0.000 2.179 143 L HA -0.057 4.279 4.340 -0.007 0.000 0.208 143 L C 2.753 179.503 176.870 -0.200 0.000 1.096 143 L CA 0.860 55.525 54.840 -0.291 0.000 0.779 143 L CB -0.964 41.033 42.059 -0.103 0.000 0.922 143 L HN 0.244 nan 8.230 nan 0.000 0.443 144 A N -0.251 122.505 122.820 -0.106 0.000 1.883 144 A HA -0.234 4.081 4.320 -0.007 0.000 0.217 144 A C 2.238 179.771 177.584 -0.085 0.000 1.186 144 A CA 1.505 53.502 52.037 -0.067 0.000 0.624 144 A CB -0.381 18.606 19.000 -0.022 0.000 0.822 144 A HN 0.460 nan 8.150 nan 0.000 0.444 145 Q N -0.450 119.289 119.800 -0.101 0.000 2.046 145 Q HA -0.066 4.270 4.340 -0.007 0.000 0.200 145 Q C 0.554 176.470 176.000 -0.141 0.000 0.975 145 Q CA 1.084 56.833 55.803 -0.090 0.000 0.836 145 Q CB -0.310 28.400 28.738 -0.046 0.000 0.896 145 Q HN 0.608 nan 8.270 nan 0.000 0.428 146 N N 0.010 118.549 118.700 -0.269 0.000 2.320 146 N HA 0.059 4.794 4.740 -0.007 0.000 0.237 146 N C 0.150 175.531 175.510 -0.215 0.000 1.129 146 N CA 0.483 53.366 53.050 -0.278 0.000 0.854 146 N CB 0.994 39.182 38.487 -0.497 0.000 1.083 146 N HN 0.239 nan 8.380 nan 0.000 0.504 147 S N -1.843 113.763 115.700 -0.156 0.000 1.936 147 S HA -0.053 4.413 4.470 -0.007 0.000 0.184 147 S C 0.300 174.854 174.600 -0.077 0.000 0.757 147 S CA -0.143 57.990 58.200 -0.112 0.000 1.740 147 S CB -0.386 62.737 63.200 -0.128 0.000 1.156 147 S HN 0.201 nan 8.310 nan 0.000 0.474 148 N N 0.687 119.342 118.700 -0.074 0.000 2.754 148 N HA -0.146 4.590 4.740 -0.007 0.000 0.248 148 N C -0.663 174.824 175.510 -0.040 0.000 1.093 148 N CA 0.826 53.846 53.050 -0.050 0.000 0.699 148 N CB -1.613 36.851 38.487 -0.039 0.000 1.016 148 N HN 0.617 nan 8.380 nan 0.000 0.552 149 V N 0.708 120.596 119.914 -0.044 0.000 2.546 149 V HA 0.268 4.383 4.120 -0.007 0.000 0.284 149 V C 0.659 176.746 176.094 -0.013 0.000 1.050 149 V CA -0.022 62.263 62.300 -0.025 0.000 0.981 149 V CB 1.522 33.330 31.823 -0.026 0.000 0.990 149 V HN 0.216 nan 8.190 nan 0.000 0.474 150 E N 4.580 124.778 120.200 -0.003 0.000 2.158 150 E HA 0.569 4.914 4.350 -0.007 0.000 0.271 150 E C -1.135 175.478 176.600 0.023 0.000 0.911 150 E CA -0.396 56.007 56.400 0.004 0.000 0.767 150 E CB 2.054 31.751 29.700 -0.006 0.000 1.120 150 E HN 0.537 nan 8.360 nan 0.000 0.405 151 I N 3.113 123.703 120.570 0.033 0.000 2.382 151 I HA 0.328 4.493 4.170 -0.007 0.000 0.286 151 I C -0.887 175.262 176.117 0.052 0.000 1.002 151 I CA -0.952 60.380 61.300 0.053 0.000 1.135 151 I CB 1.419 39.460 38.000 0.067 0.000 1.288 151 I HN 0.171 nan 8.210 nan 0.000 0.448 152 V N 5.375 125.326 119.914 0.063 0.000 2.483 152 V HA 0.729 4.845 4.120 -0.007 0.000 0.297 152 V C 0.069 176.244 176.094 0.136 0.000 1.027 152 V CA -0.534 61.822 62.300 0.094 0.000 0.855 152 V CB 1.581 33.457 31.823 0.088 0.000 0.995 152 V HN 0.815 nan 8.190 nan 0.000 0.424 153 A N 5.325 128.216 122.820 0.118 0.000 2.325 153 A HA 1.072 5.387 4.320 -0.007 0.000 0.333 153 A C -0.882 176.820 177.584 0.197 0.000 1.155 153 A CA -0.478 51.585 52.037 0.044 0.000 0.814 153 A CB 1.214 20.214 19.000 -0.001 0.000 1.206 153 A HN 1.187 nan 8.150 nan 0.000 0.482 154 F N -0.723 119.218 119.950 -0.015 0.000 2.693 154 F HA 0.639 5.161 4.527 -0.007 0.000 0.309 154 F C -0.992 174.817 175.800 0.014 0.000 1.129 154 F CA -1.328 56.670 58.000 -0.003 0.000 0.948 154 F CB 0.986 39.983 39.000 -0.006 0.000 1.315 154 F HN 0.309 nan 8.300 nan 0.000 0.447 155 V N 1.420 121.447 119.914 0.189 0.000 2.530 155 V HA 0.327 4.442 4.120 -0.007 0.000 0.282 155 V C 0.658 176.848 176.094 0.160 0.000 1.048 155 V CA 0.660 63.020 62.300 0.100 0.000 0.997 155 V CB 1.233 33.106 31.823 0.082 0.000 0.987 155 V HN 1.058 nan 8.190 nan 0.000 0.477 156 T N 1.041 115.645 114.554 0.085 0.000 3.111 156 T HA 0.323 4.668 4.350 -0.007 0.000 0.284 156 T C 0.018 174.754 174.700 0.059 0.000 0.983 156 T CA -0.205 61.959 62.100 0.106 0.000 0.900 156 T CB 0.137 69.050 68.868 0.074 0.000 1.132 156 T HN 0.592 nan 8.240 nan 0.000 0.531 157 Q N 0.516 120.347 119.800 0.051 0.000 2.438 157 Q HA 0.539 4.874 4.340 -0.007 0.000 0.272 157 Q C -2.389 173.638 176.000 0.045 0.000 0.994 157 Q CA -0.918 54.909 55.803 0.040 0.000 0.887 157 Q CB 1.804 30.557 28.738 0.025 0.000 1.432 157 Q HN 0.246 nan 8.270 nan 0.000 0.392 158 I N 3.854 124.450 120.570 0.043 0.000 2.531 158 I HA 0.434 4.600 4.170 -0.007 0.000 0.283 158 I C 0.795 176.942 176.117 0.051 0.000 1.083 158 I CA 0.663 61.990 61.300 0.045 0.000 1.071 158 I CB 0.552 38.582 38.000 0.049 0.000 1.210 158 I HN 0.994 nan 8.210 nan 0.000 0.450 159 G N 6.997 115.817 108.800 0.034 0.000 2.591 159 G HA2 -0.291 3.664 3.960 -0.007 0.000 0.298 159 G HA3 -0.291 3.664 3.960 -0.007 0.000 0.298 159 G C 0.597 175.521 174.900 0.040 0.000 1.195 159 G CA 0.467 45.590 45.100 0.038 0.000 0.989 159 G HN 0.628 nan 8.290 nan 0.000 0.551 160 E N 0.355 120.593 120.200 0.062 0.000 2.489 160 E HA 0.139 4.485 4.350 -0.007 0.000 0.193 160 E C 0.381 177.001 176.600 0.034 0.000 1.057 160 E CA -0.101 56.324 56.400 0.042 0.000 0.866 160 E CB 0.226 29.953 29.700 0.046 0.000 0.916 160 E HN 0.309 nan 8.360 nan 0.000 0.500 161 I N 2.555 123.149 120.570 0.040 0.000 2.294 161 I HA 0.081 4.247 4.170 -0.007 0.000 0.295 161 I C 0.153 176.288 176.117 0.029 0.000 1.098 161 I CA -0.292 61.028 61.300 0.033 0.000 1.277 161 I CB 0.009 38.032 38.000 0.038 0.000 1.434 161 I HN -0.206 nan 8.210 nan 0.000 0.498 162 K N 6.694 127.106 120.400 0.021 0.000 2.263 162 K HA 0.403 4.719 4.320 -0.007 0.000 0.272 162 K C 0.107 176.718 176.600 0.018 0.000 1.033 162 K CA -0.680 55.616 56.287 0.015 0.000 0.884 162 K CB 1.925 34.426 32.500 0.001 0.000 1.107 162 K HN 0.515 nan 8.250 nan 0.000 0.460 163 M N 3.210 122.829 119.600 0.033 0.000 2.249 163 M HA -0.052 4.424 4.480 -0.007 0.000 0.340 163 M C 0.226 176.528 176.300 0.003 0.000 1.166 163 M CA 0.475 55.802 55.300 0.044 0.000 1.115 163 M CB 0.328 32.987 32.600 0.099 0.000 1.606 163 M HN 0.605 nan 8.290 nan 0.000 0.448 164 N N 4.913 123.614 118.700 0.001 0.000 2.442 164 N HA 0.094 4.829 4.740 -0.007 0.000 0.265 164 N C -0.737 174.644 175.510 -0.215 0.000 1.138 164 N CA -0.147 52.868 53.050 -0.059 0.000 0.956 164 N CB 0.536 39.017 38.487 -0.009 0.000 1.067 164 N HN 0.699 nan 8.380 nan 0.000 0.474 165 R N 2.212 122.456 120.500 -0.427 0.000 2.881 165 R HA 0.214 4.549 4.340 -0.007 0.000 0.331 165 R C -1.179 174.582 176.300 -0.898 0.000 1.207 165 R CA -0.725 54.660 56.100 -1.191 0.000 1.265 165 R CB -0.270 29.442 30.300 -0.980 0.000 1.351 165 R HN 0.371 nan 8.270 nan 0.000 0.613 166 D N 1.085 121.229 120.400 -0.428 0.000 2.264 166 D HA 0.006 4.641 4.640 -0.007 0.000 0.250 166 D C 1.309 177.652 176.300 0.071 0.000 1.113 166 D CA -0.201 53.755 54.000 -0.074 0.000 0.871 166 D CB 1.698 42.539 40.800 0.067 0.000 1.167 166 D HN 0.303 nan 8.370 nan 0.000 0.447 167 S N 2.701 118.487 115.700 0.142 0.000 2.474 167 S HA -0.114 4.351 4.470 -0.007 0.000 0.235 167 S C 1.364 175.916 174.600 -0.080 0.000 0.997 167 S CA 0.470 58.712 58.200 0.070 0.000 0.949 167 S CB -0.426 62.777 63.200 0.006 0.000 0.766 167 S HN 0.557 nan 8.310 nan 0.000 0.517 168 F N 1.511 121.487 119.950 0.043 0.000 2.754 168 F HA 0.328 4.851 4.527 -0.007 0.000 0.297 168 F C 0.892 176.770 175.800 0.130 0.000 1.122 168 F CA -0.380 57.660 58.000 0.066 0.000 1.400 168 F CB 0.046 39.090 39.000 0.072 0.000 1.117 168 F HN 0.183 nan 8.300 nan 0.000 0.587 169 D N 2.730 123.298 120.400 0.279 0.000 2.352 169 D HA 0.080 4.715 4.640 -0.007 0.000 0.245 169 D C -1.548 174.858 176.300 0.176 0.000 1.224 169 D CA -2.683 51.444 54.000 0.212 0.000 0.879 169 D CB 1.001 41.909 40.800 0.181 0.000 1.057 169 D HN -0.052 nan 8.370 nan 0.000 0.491 170 P HA -0.170 nan 4.420 nan 0.000 0.222 170 P C 0.871 178.223 177.300 0.086 0.000 1.142 170 P CA 0.917 64.071 63.100 0.089 0.000 0.788 170 P CB 0.462 32.206 31.700 0.073 0.000 0.767 171 E N -1.326 118.937 120.200 0.104 0.000 2.072 171 E HA -0.153 4.193 4.350 -0.007 0.000 0.191 171 E C 1.791 178.466 176.600 0.125 0.000 0.985 171 E CA 0.674 57.139 56.400 0.108 0.000 0.801 171 E CB -0.477 29.283 29.700 0.100 0.000 0.750 171 E HN 0.163 nan 8.360 nan 0.000 0.452 172 F N 2.058 122.013 119.950 0.009 0.000 2.146 172 F HA -0.188 4.335 4.527 -0.008 0.000 0.298 172 F C 2.212 177.961 175.800 -0.084 0.000 1.096 172 F CA 1.386 59.366 58.000 -0.033 0.000 1.275 172 F CB -0.054 38.923 39.000 -0.038 0.000 1.008 172 F HN -0.072 nan 8.300 nan 0.000 0.480 173 Q N -0.910 118.761 119.800 -0.215 0.000 2.124 173 Q HA -0.264 4.071 4.340 -0.007 0.000 0.202 173 Q C 2.112 177.984 176.000 -0.214 0.000 0.977 173 Q CA 1.779 57.405 55.803 -0.295 0.000 0.850 173 Q CB -0.842 27.818 28.738 -0.130 0.000 0.901 173 Q HN 0.569 nan 8.270 nan 0.000 0.429 174 H N 1.042 120.005 119.070 -0.178 0.000 2.353 174 H HA -0.043 4.508 4.556 -0.007 0.000 0.300 174 H C 1.976 177.186 175.328 -0.196 0.000 1.090 174 H CA 1.286 57.246 56.048 -0.147 0.000 1.327 174 H CB -0.279 29.431 29.762 -0.087 0.000 1.383 174 H HN 0.128 nan 8.280 nan 0.000 0.508 175 L N -0.369 120.669 121.223 -0.308 0.000 2.012 175 L HA -0.188 4.147 4.340 -0.007 0.000 0.210 175 L C 2.183 178.782 176.870 -0.453 0.000 1.073 175 L CA 1.329 55.935 54.840 -0.391 0.000 0.748 175 L CB -0.264 41.592 42.059 -0.337 0.000 0.891 175 L HN 0.341 nan 8.230 nan 0.000 0.431 176 L N -0.292 120.614 121.223 -0.530 0.000 2.083 176 L HA -0.250 4.086 4.340 -0.007 0.000 0.209 176 L C 2.119 178.822 176.870 -0.277 0.000 1.083 176 L CA 1.109 55.702 54.840 -0.412 0.000 0.752 176 L CB -0.669 41.071 42.059 -0.532 0.000 0.899 176 L HN 0.386 nan 8.230 nan 0.000 0.433 177 N N -0.879 117.647 118.700 -0.291 0.000 2.457 177 N HA -0.088 4.647 4.740 -0.007 0.000 0.180 177 N C 1.680 177.047 175.510 -0.239 0.000 1.050 177 N CA 1.691 54.610 53.050 -0.217 0.000 0.906 177 N CB 0.021 38.408 38.487 -0.167 0.000 0.968 177 N HN 0.494 nan 8.380 nan 0.000 0.445 178 T N -2.918 111.438 114.554 -0.331 0.000 2.954 178 T HA 0.223 4.568 4.350 -0.007 0.000 0.252 178 T C 0.729 175.291 174.700 -0.229 0.000 0.983 178 T CA -0.435 61.491 62.100 -0.290 0.000 0.941 178 T CB 0.036 68.655 68.868 -0.415 0.000 1.141 178 T HN -0.060 nan 8.240 nan 0.000 0.500 179 I N 4.484 124.897 120.570 -0.260 0.000 2.815 179 I HA 0.370 4.535 4.170 -0.007 0.000 0.291 179 I C 0.335 176.363 176.117 -0.148 0.000 1.209 179 I CA 0.757 61.910 61.300 -0.244 0.000 1.431 179 I CB 0.713 38.480 38.000 -0.389 0.000 1.351 179 I HN 0.575 nan 8.210 nan 0.000 0.585 180 T N 3.949 118.432 114.554 -0.119 0.000 2.883 180 T HA 0.508 4.854 4.350 -0.007 0.000 0.296 180 T C 0.919 175.592 174.700 -0.044 0.000 1.117 180 T CA -0.834 61.227 62.100 -0.065 0.000 1.006 180 T CB 1.402 70.236 68.868 -0.056 0.000 1.191 180 T HN 0.620 nan 8.240 nan 0.000 0.508 181 R N 0.260 120.751 120.500 -0.015 0.000 2.096 181 R HA -0.046 4.289 4.340 -0.007 0.000 0.235 181 R C 2.230 178.524 176.300 -0.010 0.000 1.127 181 R CA 1.618 57.718 56.100 0.000 0.000 0.968 181 R CB -0.249 30.057 30.300 0.011 0.000 0.861 181 R HN 0.766 nan 8.270 nan 0.000 0.440 182 E N 0.916 121.106 120.200 -0.017 0.000 2.033 182 E HA -0.240 4.106 4.350 -0.007 0.000 0.199 182 E C 1.942 178.526 176.600 -0.027 0.000 1.011 182 E CA 1.548 57.937 56.400 -0.019 0.000 0.815 182 E CB -0.005 29.683 29.700 -0.021 0.000 0.755 182 E HN 0.249 nan 8.360 nan 0.000 0.451 183 K N 0.249 120.624 120.400 -0.043 0.000 2.074 183 K HA -0.190 4.126 4.320 -0.007 0.000 0.209 183 K C 2.178 178.746 176.600 -0.053 0.000 1.048 183 K CA 1.523 57.775 56.287 -0.057 0.000 0.926 183 K CB -0.205 32.240 32.500 -0.090 0.000 0.713 183 K HN -0.001 nan 8.250 nan 0.000 0.444 184 V N 1.938 121.823 119.914 -0.047 0.000 2.261 184 V HA -0.258 3.857 4.120 -0.007 0.000 0.246 184 V C 1.664 177.756 176.094 -0.004 0.000 1.047 184 V CA 1.975 64.261 62.300 -0.023 0.000 1.015 184 V CB -0.420 31.415 31.823 0.020 0.000 0.642 184 V HN 0.312 nan 8.190 nan 0.000 0.446 185 D N 0.301 120.700 120.400 -0.001 0.000 2.218 185 D HA -0.131 4.505 4.640 -0.007 0.000 0.204 185 D C 2.415 178.713 176.300 -0.004 0.000 0.976 185 D CA 1.634 55.634 54.000 0.001 0.000 0.853 185 D CB -0.252 40.548 40.800 0.001 0.000 0.939 185 D HN 0.591 nan 8.370 nan 0.000 0.481 186 S N 0.657 116.350 115.700 -0.011 0.000 2.370 186 S HA -0.185 4.281 4.470 -0.007 0.000 0.226 186 S C 1.863 176.458 174.600 -0.009 0.000 1.033 186 S CA 0.913 59.106 58.200 -0.012 0.000 1.011 186 S CB -0.359 62.831 63.200 -0.018 0.000 0.852 186 S HN 0.134 nan 8.310 nan 0.000 0.457 187 M N 1.857 121.451 119.600 -0.010 0.000 2.700 187 M HA 0.203 4.679 4.480 -0.007 0.000 0.249 187 M C 1.446 177.747 176.300 0.001 0.000 1.082 187 M CA 0.851 56.147 55.300 -0.005 0.000 1.077 187 M CB -2.023 30.574 32.600 -0.006 0.000 1.477 187 M HN 0.696 nan 8.290 nan 0.000 0.529 188 G N 0.722 109.523 108.800 0.001 0.000 2.756 188 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.678 188 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.678 188 G C -2.235 172.669 174.900 0.006 0.000 1.349 188 G CA -0.881 44.221 45.100 0.003 0.000 0.847 188 G HN 0.087 nan 8.290 nan 0.000 0.548 189 P HA -0.180 nan 4.420 nan 0.000 0.221 189 P C 2.004 179.308 177.300 0.007 0.000 1.153 189 P CA 1.613 64.716 63.100 0.004 0.000 0.858 189 P CB 0.052 31.753 31.700 0.002 0.000 0.783 190 I N -0.851 119.726 120.570 0.012 0.000 2.614 190 I HA -0.109 4.057 4.170 -0.007 0.000 0.258 190 I C 0.884 177.019 176.117 0.031 0.000 1.189 190 I CA 0.819 62.131 61.300 0.019 0.000 1.462 190 I CB -0.669 37.344 38.000 0.022 0.000 1.092 190 I HN -0.127 nan 8.210 nan 0.000 0.442 191 R N -0.717 119.802 120.500 0.031 0.000 3.502 191 R HA -0.246 4.090 4.340 -0.007 0.000 0.266 191 R C -0.029 176.322 176.300 0.085 0.000 1.077 191 R CA 0.648 56.777 56.100 0.049 0.000 0.718 191 R CB -2.962 27.369 30.300 0.051 0.000 1.120 191 R HN 0.444 nan 8.270 nan 0.000 0.457 192 C N 1.117 120.457 119.300 0.067 0.000 2.303 192 C HA 0.458 4.914 4.460 -0.007 0.000 0.326 192 C C -1.372 173.635 174.990 0.028 0.000 1.285 192 C CA -1.937 57.133 59.018 0.086 0.000 1.675 192 C CB 0.954 28.739 27.740 0.076 0.000 2.289 192 C HN 0.302 nan 8.230 nan 0.000 0.512 193 P HA 0.185 nan 4.420 nan 0.000 0.248 193 P C -0.768 176.495 177.300 -0.061 0.000 1.708 193 P CA 0.544 63.591 63.100 -0.088 0.000 1.062 193 P CB -0.039 31.517 31.700 -0.239 0.000 1.562 194 D N 0.151 120.546 120.400 -0.008 0.000 2.469 194 D HA 0.390 5.025 4.640 -0.007 0.000 0.251 194 D C 0.889 177.196 176.300 0.012 0.000 1.173 194 D CA -0.761 53.243 54.000 0.008 0.000 0.882 194 D CB 1.661 42.483 40.800 0.036 0.000 1.129 194 D HN -0.096 nan 8.370 nan 0.000 0.549 195 A N 2.603 125.425 122.820 0.005 0.000 2.066 195 A HA -0.068 4.248 4.320 -0.007 0.000 0.218 195 A C 1.842 179.432 177.584 0.010 0.000 1.157 195 A CA 1.304 53.344 52.037 0.005 0.000 0.670 195 A CB -0.312 18.689 19.000 0.001 0.000 0.804 195 A HN 0.558 nan 8.150 nan 0.000 0.453 196 S N -0.581 115.126 115.700 0.013 0.000 2.603 196 S HA 0.070 4.536 4.470 -0.007 0.000 0.229 196 S C 1.034 175.644 174.600 0.017 0.000 0.972 196 S CA 1.118 59.326 58.200 0.014 0.000 0.935 196 S CB -0.376 62.833 63.200 0.016 0.000 0.769 196 S HN 1.143 nan 8.310 nan 0.000 0.536 197 V N -4.376 115.550 119.914 0.020 0.000 3.363 197 V HA 0.613 4.728 4.120 -0.007 0.000 0.270 197 V C 2.040 178.150 176.094 0.026 0.000 1.667 197 V CA 0.054 62.368 62.300 0.024 0.000 1.034 197 V CB -0.681 31.161 31.823 0.031 0.000 0.857 197 V HN 0.315 nan 8.190 nan 0.000 0.410 198 A N 2.174 125.008 122.820 0.024 0.000 1.865 198 A HA 0.056 4.371 4.320 -0.007 0.000 0.217 198 A C 2.238 179.834 177.584 0.020 0.000 1.191 198 A CA 2.568 54.620 52.037 0.025 0.000 0.623 198 A CB -1.346 17.666 19.000 0.019 0.000 0.826 198 A HN 0.908 nan 8.150 nan 0.000 0.444 199 G N -0.673 108.136 108.800 0.014 0.000 2.448 199 G HA2 -0.017 3.938 3.960 -0.007 0.000 0.218 199 G HA3 -0.017 3.938 3.960 -0.007 0.000 0.218 199 G C 1.495 176.402 174.900 0.010 0.000 1.135 199 G CA 0.772 45.878 45.100 0.010 0.000 0.784 199 G HN 0.423 nan 8.290 nan 0.000 0.543 200 L N -0.236 120.995 121.223 0.013 0.000 2.046 200 L HA -0.091 4.245 4.340 -0.007 0.000 0.208 200 L C 3.053 179.935 176.870 0.020 0.000 1.077 200 L CA 1.057 55.905 54.840 0.013 0.000 0.747 200 L CB -0.374 41.694 42.059 0.015 0.000 0.896 200 L HN 0.243 nan 8.230 nan 0.000 0.432 201 M N -0.889 118.728 119.600 0.027 0.000 2.086 201 M HA -0.197 4.279 4.480 -0.007 0.000 0.261 201 M C 2.347 178.667 176.300 0.034 0.000 1.067 201 M CA 1.515 56.837 55.300 0.036 0.000 1.116 201 M CB -0.441 32.182 32.600 0.039 0.000 1.348 201 M HN 0.058 nan 8.290 nan 0.000 0.407 202 V N 0.551 120.479 119.914 0.024 0.000 2.332 202 V HA -0.325 3.791 4.120 -0.007 0.000 0.248 202 V C 2.355 178.457 176.094 0.013 0.000 1.055 202 V CA 1.893 64.204 62.300 0.018 0.000 1.038 202 V CB -0.842 30.988 31.823 0.012 0.000 0.651 202 V HN 0.464 nan 8.190 nan 0.000 0.450 203 K N -0.062 120.341 120.400 0.006 0.000 2.001 203 K HA -0.316 4.000 4.320 -0.007 0.000 0.214 203 K C 2.264 178.854 176.600 -0.016 0.000 1.050 203 K CA 2.381 58.663 56.287 -0.008 0.000 0.934 203 K CB -0.188 32.305 32.500 -0.011 0.000 0.718 203 K HN 0.492 nan 8.250 nan 0.000 0.443 204 E N 0.833 121.037 120.200 0.006 0.000 2.058 204 E HA -0.170 4.176 4.350 -0.007 0.000 0.194 204 E C 1.870 178.518 176.600 0.081 0.000 0.997 204 E CA 1.504 57.923 56.400 0.032 0.000 0.801 204 E CB -0.163 29.589 29.700 0.086 0.000 0.746 204 E HN 0.370 nan 8.360 nan 0.000 0.450 205 I N 0.654 121.270 120.570 0.077 0.000 2.454 205 I HA -0.213 3.953 4.170 -0.007 0.000 0.254 205 I C 1.982 178.134 176.117 0.060 0.000 1.156 205 I CA 0.953 62.305 61.300 0.087 0.000 1.433 205 I CB -0.170 37.861 38.000 0.052 0.000 1.082 205 I HN 0.174 nan 8.210 nan 0.000 0.432 206 E N 0.566 120.777 120.200 0.017 0.000 2.086 206 E HA -0.172 4.173 4.350 -0.007 0.000 0.190 206 E C 1.937 178.509 176.600 -0.048 0.000 0.975 206 E CA 0.588 56.983 56.400 -0.008 0.000 0.813 206 E CB -0.154 29.538 29.700 -0.014 0.000 0.768 206 E HN 0.379 nan 8.360 nan 0.000 0.457 207 K N 0.341 120.676 120.400 -0.109 0.000 2.015 207 K HA -0.233 4.083 4.320 -0.007 0.000 0.220 207 K C 2.048 178.499 176.600 -0.247 0.000 1.055 207 K CA 1.849 57.996 56.287 -0.235 0.000 0.951 207 K CB -0.341 31.910 32.500 -0.414 0.000 0.725 207 K HN 0.052 nan 8.250 nan 0.000 0.449 208 Y N 0.333 120.611 120.300 -0.037 0.000 2.421 208 Y HA -0.063 4.482 4.550 -0.007 0.000 0.292 208 Y C 2.487 178.348 175.900 -0.065 0.000 1.136 208 Y CA 1.406 59.470 58.100 -0.059 0.000 1.255 208 Y CB -0.254 38.162 38.460 -0.074 0.000 0.991 208 Y HN 0.199 nan 8.280 nan 0.000 0.552 209 R N 0.137 120.678 120.500 0.069 0.000 2.092 209 R HA -0.089 4.247 4.340 -0.007 0.000 0.231 209 R C 2.451 178.762 176.300 0.018 0.000 1.119 209 R CA 1.404 57.525 56.100 0.035 0.000 0.970 209 R CB -0.681 29.634 30.300 0.024 0.000 0.864 209 R HN 0.351 nan 8.270 nan 0.000 0.440 210 G N 0.488 109.285 108.800 -0.005 0.000 2.402 210 G HA2 -0.221 3.734 3.960 -0.007 0.000 0.216 210 G HA3 -0.221 3.734 3.960 -0.007 0.000 0.216 210 G C 0.962 175.860 174.900 -0.004 0.000 1.162 210 G CA 0.587 45.679 45.100 -0.014 0.000 0.777 210 G HN 0.357 nan 8.290 nan 0.000 0.539 211 N N 0.992 119.691 118.700 -0.001 0.000 2.449 211 N HA 0.017 4.752 4.740 -0.007 0.000 0.191 211 N C 0.169 175.701 175.510 0.036 0.000 1.161 211 N CA 0.395 53.456 53.050 0.019 0.000 0.863 211 N CB 0.105 38.608 38.487 0.028 0.000 0.980 211 N HN 0.399 nan 8.380 nan 0.000 0.458 212 K N 0.215 120.636 120.400 0.034 0.000 3.071 212 K HA -0.175 4.140 4.320 -0.007 0.000 0.265 212 K C -0.382 176.224 176.600 0.009 0.000 1.060 212 K CA 0.682 57.000 56.287 0.053 0.000 0.767 212 K CB -0.908 31.637 32.500 0.076 0.000 1.241 212 K HN 0.260 nan 8.250 nan 0.000 0.486 213 D N 0.020 120.365 120.400 -0.092 0.000 2.607 213 D HA 0.572 5.208 4.640 -0.007 0.000 0.253 213 D C -0.184 175.807 176.300 -0.515 0.000 1.171 213 D CA 0.307 54.095 54.000 -0.353 0.000 1.084 213 D CB 1.549 42.327 40.800 -0.037 0.000 1.203 213 D HN 0.165 nan 8.370 nan 0.000 0.629 214 S N -0.847 114.556 115.700 -0.496 0.000 2.615 214 S HA 0.623 5.088 4.470 -0.007 0.000 0.268 214 S C -1.502 172.866 174.600 -0.387 0.000 1.146 214 S CA -0.826 57.172 58.200 -0.336 0.000 0.818 214 S CB 1.197 64.241 63.200 -0.260 0.000 1.111 214 S HN 0.431 nan 8.310 nan 0.000 0.465 215 I N 0.619 121.034 120.570 -0.259 0.000 2.743 215 I HA 0.684 4.849 4.170 -0.007 0.000 0.292 215 I C 0.258 176.313 176.117 -0.104 0.000 1.343 215 I CA 0.123 61.253 61.300 -0.283 0.000 1.038 215 I CB 1.776 39.516 38.000 -0.433 0.000 1.311 215 I HN 1.159 nan 8.210 nan 0.000 0.426 216 G N 3.384 112.142 108.800 -0.069 0.000 2.535 216 G HA2 0.736 4.692 3.960 -0.007 0.000 0.282 216 G HA3 0.736 4.692 3.960 -0.007 0.000 0.282 216 G C -0.217 174.701 174.900 0.030 0.000 1.350 216 G CA 0.023 45.130 45.100 0.011 0.000 1.039 216 G HN 1.075 nan 8.290 nan 0.000 0.509 217 G N -2.918 105.933 108.800 0.085 0.000 2.634 217 G HA2 0.526 4.482 3.960 -0.007 0.000 0.309 217 G HA3 0.526 4.482 3.960 -0.007 0.000 0.309 217 G C -1.999 172.980 174.900 0.132 0.000 1.299 217 G CA -0.290 44.860 45.100 0.082 0.000 0.798 217 G HN 0.994 nan 8.290 nan 0.000 0.490 218 V N 0.210 120.188 119.914 0.107 0.000 2.531 218 V HA 0.558 4.673 4.120 -0.007 0.000 0.301 218 V C -0.162 175.992 176.094 0.099 0.000 1.034 218 V CA -0.644 61.725 62.300 0.115 0.000 0.865 218 V CB 1.499 33.345 31.823 0.039 0.000 0.995 218 V HN 0.621 nan 8.190 nan 0.000 0.424 219 V N 3.603 123.616 119.914 0.165 0.000 2.644 219 V HA 0.574 4.690 4.120 -0.007 0.000 0.295 219 V C 0.373 176.390 176.094 -0.129 0.000 1.053 219 V CA -0.133 62.188 62.300 0.036 0.000 0.987 219 V CB 1.894 33.811 31.823 0.157 0.000 1.006 219 V HN 0.948 nan 8.190 nan 0.000 0.472 220 T N 2.735 117.038 114.554 -0.418 0.000 2.863 220 T HA 0.478 4.824 4.350 -0.007 0.000 0.285 220 T C -0.961 173.244 174.700 -0.824 0.000 1.009 220 T CA -0.321 61.405 62.100 -0.624 0.000 0.989 220 T CB 1.488 69.929 68.868 -0.712 0.000 1.004 220 T HN 0.839 nan 8.240 nan 0.000 0.455 221 C N 3.373 122.221 119.300 -0.753 0.000 2.535 221 C HA 0.847 5.303 4.460 -0.007 0.000 0.319 221 C C -0.461 174.260 174.990 -0.449 0.000 1.171 221 C CA -0.356 58.294 59.018 -0.613 0.000 1.394 221 C CB 0.358 27.637 27.740 -0.768 0.000 1.990 221 C HN 0.800 nan 8.230 nan 0.000 0.466 222 V N 6.779 126.626 119.914 -0.111 0.000 2.628 222 V HA 0.863 4.978 4.120 -0.007 0.000 0.306 222 V C -0.872 175.252 176.094 0.050 0.000 1.045 222 V CA -0.185 62.128 62.300 0.021 0.000 0.905 222 V CB 2.200 34.067 31.823 0.073 0.000 0.997 222 V HN 0.789 nan 8.190 nan 0.000 0.436 223 V N 7.031 126.998 119.914 0.087 0.000 2.577 223 V HA 0.691 4.807 4.120 -0.007 0.000 0.303 223 V C -0.301 175.831 176.094 0.063 0.000 1.042 223 V CA -0.790 61.562 62.300 0.086 0.000 0.872 223 V CB 1.705 33.605 31.823 0.129 0.000 0.998 223 V HN 1.045 nan 8.190 nan 0.000 0.423 224 R N 2.493 123.013 120.500 0.033 0.000 2.888 224 R HA 0.703 5.038 4.340 -0.007 0.000 0.266 224 R C -0.092 176.211 176.300 0.006 0.000 1.020 224 R CA -0.927 55.183 56.100 0.016 0.000 0.963 224 R CB 0.771 31.069 30.300 -0.004 0.000 1.197 224 R HN 0.449 nan 8.270 nan 0.000 0.481 225 N N -0.941 117.759 118.700 -0.001 0.000 2.741 225 N HA -0.176 4.560 4.740 -0.007 0.000 0.251 225 N C -0.799 174.705 175.510 -0.009 0.000 1.112 225 N CA 0.727 53.772 53.050 -0.008 0.000 0.750 225 N CB -1.195 37.283 38.487 -0.016 0.000 1.119 225 N HN 0.554 nan 8.380 nan 0.000 0.561 226 L N 2.536 123.761 121.223 0.002 0.000 2.410 226 L HA 0.312 4.647 4.340 -0.007 0.000 0.273 226 L C -1.473 175.396 176.870 -0.001 0.000 1.152 226 L CA -0.991 53.851 54.840 0.003 0.000 0.855 226 L CB 0.227 42.299 42.059 0.022 0.000 1.129 226 L HN -0.006 nan 8.230 nan 0.000 0.463 227 P HA 0.141 nan 4.420 nan 0.000 0.272 227 P C -0.820 176.480 177.300 -0.001 0.000 1.230 227 P CA -0.416 62.679 63.100 -0.008 0.000 0.788 227 P CB 0.159 31.850 31.700 -0.015 0.000 0.949 228 T N -2.982 111.572 114.554 -0.001 0.000 2.868 228 T HA 0.464 4.809 4.350 -0.007 0.000 0.292 228 T C 1.186 175.887 174.700 0.002 0.000 1.028 228 T CA 0.324 62.425 62.100 0.001 0.000 1.059 228 T CB 0.552 69.420 68.868 -0.000 0.000 0.991 228 T HN 0.814 nan 8.240 nan 0.000 0.531 229 G N 0.373 109.175 108.800 0.004 0.000 2.254 229 G HA2 -0.185 3.770 3.960 -0.007 0.000 0.225 229 G HA3 -0.185 3.770 3.960 -0.007 0.000 0.225 229 G C -0.092 174.812 174.900 0.007 0.000 1.003 229 G CA -0.247 44.856 45.100 0.005 0.000 0.622 229 G HN 0.828 nan 8.290 nan 0.000 0.507 230 L N 1.867 123.095 121.223 0.008 0.000 2.513 230 L HA 0.517 4.853 4.340 -0.007 0.000 0.272 230 L C 1.108 177.982 176.870 0.006 0.000 1.187 230 L CA 1.987 56.834 54.840 0.011 0.000 0.895 230 L CB 0.463 42.530 42.059 0.015 0.000 1.147 230 L HN 1.534 nan 8.230 nan 0.000 0.483 231 G N 3.116 111.918 108.800 0.004 0.000 2.453 231 G HA2 0.071 4.027 3.960 -0.007 0.000 0.665 231 G HA3 0.071 4.027 3.960 -0.007 0.000 0.665 231 G C -0.724 174.173 174.900 -0.004 0.000 1.411 231 G CA -0.866 44.232 45.100 -0.003 0.000 0.889 231 G HN 0.343 nan 8.290 nan 0.000 0.651 232 E N 1.760 121.955 120.200 -0.008 0.000 3.659 232 E HA 0.272 4.618 4.350 -0.007 0.000 0.217 232 E C -2.094 174.499 176.600 -0.012 0.000 1.141 232 E CA -1.374 55.023 56.400 -0.005 0.000 1.340 232 E CB 1.147 30.846 29.700 -0.002 0.000 1.295 232 E HN 0.461 nan 8.360 nan 0.000 0.434 233 P HA -0.162 nan 4.420 nan 0.000 0.271 233 P C 0.643 177.895 177.300 -0.079 0.000 1.197 233 P CA 0.198 63.268 63.100 -0.050 0.000 0.777 233 P CB 0.859 32.531 31.700 -0.047 0.000 0.827 234 C N -0.846 118.365 119.300 -0.148 0.000 5.879 234 C HA -0.255 4.200 4.460 -0.007 0.000 0.328 234 C C 1.787 176.578 174.990 -0.333 0.000 2.431 234 C CA 0.615 59.446 59.018 -0.312 0.000 2.195 234 C CB -2.440 25.128 27.740 -0.288 0.000 3.236 234 C HN 0.568 nan 8.230 nan 0.000 0.264 235 F N 0.979 120.908 119.950 -0.035 0.000 2.582 235 F HA 0.232 4.755 4.527 -0.007 0.000 0.290 235 F C 1.391 177.157 175.800 -0.056 0.000 1.115 235 F CA 1.438 59.412 58.000 -0.043 0.000 1.445 235 F CB -0.014 38.960 39.000 -0.044 0.000 1.126 235 F HN 0.332 nan 8.300 nan 0.000 0.574 236 D N 0.701 121.159 120.400 0.096 0.000 3.035 236 D HA 0.089 4.725 4.640 -0.007 0.000 0.290 236 D C -0.124 176.171 176.300 -0.008 0.000 1.360 236 D CA -0.011 54.002 54.000 0.023 0.000 0.862 236 D CB -0.011 40.792 40.800 0.004 0.000 1.078 236 D HN 0.088 nan 8.370 nan 0.000 0.487 237 K N 0.704 121.097 120.400 -0.012 0.000 2.485 237 K HA -0.035 4.280 4.320 -0.007 0.000 0.277 237 K C 1.333 177.916 176.600 -0.028 0.000 0.990 237 K CA -0.518 55.755 56.287 -0.023 0.000 0.994 237 K CB 1.305 33.788 32.500 -0.028 0.000 0.906 237 K HN -0.010 nan 8.250 nan 0.000 0.488 238 L N 4.191 125.401 121.223 -0.021 0.000 2.030 238 L HA -0.308 4.027 4.340 -0.007 0.000 0.222 238 L C 2.395 179.239 176.870 -0.042 0.000 1.082 238 L CA 2.065 56.892 54.840 -0.021 0.000 0.785 238 L CB -0.673 41.384 42.059 -0.003 0.000 0.895 238 L HN 0.827 nan 8.230 nan 0.000 0.439 239 E N -0.544 119.639 120.200 -0.029 0.000 2.209 239 E HA -0.213 4.133 4.350 -0.007 0.000 0.196 239 E C 1.861 178.360 176.600 -0.169 0.000 0.993 239 E CA 1.384 57.761 56.400 -0.037 0.000 0.819 239 E CB -0.603 29.130 29.700 0.056 0.000 0.745 239 E HN 0.611 nan 8.360 nan 0.000 0.477 240 A N 0.857 123.607 122.820 -0.115 0.000 1.930 240 A HA 0.003 4.319 4.320 -0.007 0.000 0.215 240 A C 2.173 179.676 177.584 -0.134 0.000 1.176 240 A CA 1.129 53.089 52.037 -0.129 0.000 0.632 240 A CB -0.191 18.778 19.000 -0.052 0.000 0.819 240 A HN 0.086 nan 8.150 nan 0.000 0.445 241 M N 0.002 119.543 119.600 -0.099 0.000 2.086 241 M HA -0.006 4.469 4.480 -0.007 0.000 0.261 241 M C 2.067 178.332 176.300 -0.058 0.000 1.067 241 M CA 1.135 56.405 55.300 -0.050 0.000 1.116 241 M CB -1.516 31.060 32.600 -0.039 0.000 1.348 241 M HN 0.354 nan 8.290 nan 0.000 0.407 242 L N -0.597 120.510 121.223 -0.193 0.000 2.046 242 L HA -0.199 4.137 4.340 -0.007 0.000 0.208 242 L C 2.571 179.013 176.870 -0.715 0.000 1.077 242 L CA 1.251 55.875 54.840 -0.360 0.000 0.747 242 L CB -0.927 40.897 42.059 -0.392 0.000 0.896 242 L HN 0.302 nan 8.230 nan 0.000 0.432 243 A N -0.976 121.205 122.820 -1.065 0.000 1.902 243 A HA -0.288 4.027 4.320 -0.007 0.000 0.217 243 A C 2.291 179.594 177.584 -0.468 0.000 1.181 243 A CA 1.762 53.053 52.037 -1.244 0.000 0.623 243 A CB -0.967 17.469 19.000 -0.940 0.000 0.818 243 A HN 0.544 nan 8.150 nan 0.000 0.443 244 H N 0.074 118.959 119.070 -0.309 0.000 2.387 244 H HA -0.079 4.473 4.556 -0.008 0.000 0.299 244 H C 2.197 177.482 175.328 -0.071 0.000 1.090 244 H CA 1.703 57.681 56.048 -0.118 0.000 1.332 244 H CB -0.151 29.596 29.762 -0.024 0.000 1.386 244 H HN 0.407 nan 8.280 nan 0.000 0.516 245 A N 1.165 123.950 122.820 -0.059 0.000 1.898 245 A HA -0.129 4.186 4.320 -0.007 0.000 0.216 245 A C 2.489 179.952 177.584 -0.203 0.000 1.181 245 A CA 1.570 53.516 52.037 -0.152 0.000 0.620 245 A CB -0.373 18.596 19.000 -0.052 0.000 0.819 245 A HN 0.328 nan 8.150 nan 0.000 0.442 246 M N -1.024 118.479 119.600 -0.161 0.000 2.200 246 M HA 0.093 4.568 4.480 -0.007 0.000 0.265 246 M C 2.021 178.267 176.300 -0.091 0.000 1.066 246 M CA 1.053 56.324 55.300 -0.049 0.000 1.127 246 M CB -1.350 31.310 32.600 0.100 0.000 1.379 246 M HN 0.328 nan 8.290 nan 0.000 0.420 247 L N 0.312 121.448 121.223 -0.146 0.000 2.291 247 L HA -0.124 4.212 4.340 -0.007 0.000 0.214 247 L C 2.543 179.329 176.870 -0.140 0.000 1.120 247 L CA 1.120 55.882 54.840 -0.131 0.000 0.799 247 L CB -0.460 41.531 42.059 -0.113 0.000 0.925 247 L HN 0.387 nan 8.230 nan 0.000 0.446 248 S N -0.640 114.941 115.700 -0.198 0.000 2.447 248 S HA -0.022 4.444 4.470 -0.007 0.000 0.233 248 S C 0.988 175.528 174.600 -0.100 0.000 1.006 248 S CA 0.009 58.100 58.200 -0.181 0.000 0.957 248 S CB -0.684 62.350 63.200 -0.276 0.000 0.773 248 S HN 0.252 nan 8.310 nan 0.000 0.507 249 I N 3.010 123.544 120.570 -0.060 0.000 2.648 249 I HA 0.187 4.352 4.170 -0.007 0.000 0.284 249 I C -2.343 173.818 176.117 0.073 0.000 1.153 249 I CA -2.189 59.133 61.300 0.037 0.000 1.426 249 I CB 0.154 38.252 38.000 0.165 0.000 1.381 249 I HN 0.026 nan 8.210 nan 0.000 0.571 250 P HA 0.009 nan 4.420 nan 0.000 0.265 250 P C 0.370 177.777 177.300 0.178 0.000 1.193 250 P CA 0.618 63.770 63.100 0.087 0.000 0.765 250 P CB 0.882 32.618 31.700 0.059 0.000 0.823 251 A N 2.194 125.093 122.820 0.132 0.000 3.907 251 A HA -0.207 4.109 4.320 -0.007 0.000 0.257 251 A C 0.879 178.542 177.584 0.131 0.000 0.945 251 A CA 1.236 53.382 52.037 0.182 0.000 1.394 251 A CB -2.888 16.274 19.000 0.271 0.000 1.011 251 A HN 0.679 nan 8.150 nan 0.000 0.829 252 S N 0.229 115.905 115.700 -0.040 0.000 2.533 252 S HA 0.541 5.006 4.470 -0.007 0.000 0.282 252 S C 0.466 174.930 174.600 -0.227 0.000 1.304 252 S CA 0.317 58.233 58.200 -0.472 0.000 1.063 252 S CB 0.976 63.849 63.200 -0.544 0.000 0.881 252 S HN 0.372 nan 8.310 nan 0.000 0.493 253 K N 2.111 122.383 120.400 -0.214 0.000 2.478 253 K HA 0.381 4.696 4.320 -0.007 0.000 0.205 253 K C 0.730 177.294 176.600 -0.060 0.000 1.033 253 K CA 0.214 56.441 56.287 -0.100 0.000 1.091 253 K CB 0.565 33.022 32.500 -0.070 0.000 0.844 253 K HN 0.921 nan 8.250 nan 0.000 0.507 254 G N 0.713 109.477 108.800 -0.060 0.000 2.336 254 G HA2 0.388 4.344 3.960 -0.007 0.000 0.286 254 G HA3 0.388 4.344 3.960 -0.007 0.000 0.286 254 G C -2.072 172.924 174.900 0.160 0.000 1.269 254 G CA -0.823 44.314 45.100 0.061 0.000 0.873 254 G HN 0.044 nan 8.290 nan 0.000 0.494 255 F N 0.702 120.679 119.950 0.044 0.000 2.680 255 F HA 0.598 5.121 4.527 -0.007 0.000 0.315 255 F C -1.478 174.386 175.800 0.106 0.000 1.099 255 F CA -0.328 57.705 58.000 0.056 0.000 1.033 255 F CB 1.593 40.584 39.000 -0.016 0.000 1.285 255 F HN 0.923 nan 8.300 nan 0.000 0.457 256 E N 6.381 126.256 120.200 -0.541 0.000 2.356 256 E HA 0.658 5.004 4.350 -0.007 0.000 0.275 256 E C -2.072 174.184 176.600 -0.575 0.000 0.904 256 E CA -1.057 55.131 56.400 -0.354 0.000 0.757 256 E CB 3.200 32.900 29.700 0.001 0.000 1.232 256 E HN 0.758 nan 8.360 nan 0.000 0.442 257 I N 2.053 122.429 120.570 -0.324 0.000 2.545 257 I HA 0.541 4.707 4.170 -0.007 0.000 0.292 257 I C 0.670 176.633 176.117 -0.256 0.000 1.040 257 I CA 0.256 61.401 61.300 -0.259 0.000 1.068 257 I CB 1.329 39.273 38.000 -0.094 0.000 1.251 257 I HN 0.989 nan 8.210 nan 0.000 0.424 258 G N 4.634 113.108 108.800 -0.543 0.000 2.591 258 G HA2 -0.411 3.544 3.960 -0.007 0.000 0.298 258 G HA3 -0.411 3.544 3.960 -0.007 0.000 0.298 258 G C 0.859 175.754 174.900 -0.009 0.000 1.195 258 G CA 0.742 45.534 45.100 -0.514 0.000 0.989 258 G HN 1.097 nan 8.290 nan 0.000 0.551 259 S N 1.173 116.888 115.700 0.025 0.000 2.419 259 S HA 0.274 4.739 4.470 -0.007 0.000 0.233 259 S C 2.694 177.364 174.600 0.117 0.000 1.016 259 S CA 1.504 59.771 58.200 0.112 0.000 0.974 259 S CB -0.902 62.389 63.200 0.153 0.000 0.786 259 S HN 2.817 nan 8.310 nan 0.000 0.492 260 G N 1.595 110.412 108.800 0.029 0.000 2.614 260 G HA2 -0.344 3.611 3.960 -0.007 0.000 0.303 260 G HA3 -0.344 3.611 3.960 -0.007 0.000 0.303 260 G C 0.380 175.252 174.900 -0.047 0.000 1.270 260 G CA 0.563 45.641 45.100 -0.037 0.000 0.988 260 G HN 0.417 nan 8.290 nan 0.000 0.551 261 F N 1.992 121.967 119.950 0.041 0.000 2.187 261 F HA 0.039 4.561 4.527 -0.008 0.000 0.295 261 F C 3.145 178.978 175.800 0.055 0.000 1.091 261 F CA 2.263 60.287 58.000 0.041 0.000 1.308 261 F CB -0.380 38.632 39.000 0.021 0.000 1.030 261 F HN 0.581 nan 8.300 nan 0.000 0.487 262 Q N -0.567 119.384 119.800 0.252 0.000 2.124 262 Q HA -0.077 4.259 4.340 -0.007 0.000 0.202 262 Q C 2.252 178.358 176.000 0.176 0.000 0.977 262 Q CA 1.422 57.328 55.803 0.171 0.000 0.850 262 Q CB -1.106 27.708 28.738 0.127 0.000 0.901 262 Q HN 0.403 nan 8.270 nan 0.000 0.429 263 G N 0.859 109.794 108.800 0.225 0.000 2.776 263 G HA2 0.002 3.957 3.960 -0.007 0.000 0.209 263 G HA3 0.002 3.957 3.960 -0.007 0.000 0.209 263 G C 1.313 176.367 174.900 0.256 0.000 1.145 263 G CA 0.134 45.431 45.100 0.328 0.000 0.791 263 G HN 0.201 nan 8.290 nan 0.000 0.530 264 V N 1.492 121.495 119.914 0.147 0.000 2.515 264 V HA -0.157 3.959 4.120 -0.007 0.000 0.250 264 V C 3.035 179.166 176.094 0.061 0.000 1.058 264 V CA 2.113 64.459 62.300 0.076 0.000 1.064 264 V CB -0.110 31.762 31.823 0.081 0.000 0.675 264 V HN 0.588 nan 8.190 nan 0.000 0.461 265 S N -0.902 114.843 115.700 0.075 0.000 2.522 265 S HA 0.068 4.533 4.470 -0.007 0.000 0.227 265 S C 0.673 175.290 174.600 0.029 0.000 0.986 265 S CA 0.030 58.257 58.200 0.045 0.000 0.929 265 S CB -0.248 62.976 63.200 0.040 0.000 0.769 265 S HN 0.250 nan 8.310 nan 0.000 0.529 266 V N 3.802 123.744 119.914 0.048 0.000 2.465 266 V HA 0.420 4.536 4.120 -0.007 0.000 0.279 266 V C -2.200 173.933 176.094 0.065 0.000 1.045 266 V CA -2.049 60.260 62.300 0.014 0.000 0.938 266 V CB 0.993 32.744 31.823 -0.119 0.000 0.986 266 V HN 0.237 nan 8.190 nan 0.000 0.467 267 P HA 0.177 nan 4.420 nan 0.000 0.272 267 P C 1.061 178.386 177.300 0.041 0.000 1.240 267 P CA 0.030 63.148 63.100 0.030 0.000 0.791 267 P CB 0.656 32.388 31.700 0.053 0.000 0.978 268 G N 0.878 109.668 108.800 -0.018 0.000 2.514 268 G HA2 -0.315 3.640 3.960 -0.007 0.000 0.217 268 G HA3 -0.315 3.640 3.960 -0.007 0.000 0.217 268 G C 1.689 176.637 174.900 0.080 0.000 1.198 268 G CA 1.518 46.603 45.100 -0.024 0.000 0.780 268 G HN 0.605 nan 8.290 nan 0.000 0.565 269 S N 0.743 116.494 115.700 0.085 0.000 2.381 269 S HA -0.239 4.226 4.470 -0.007 0.000 0.230 269 S C 2.131 176.829 174.600 0.163 0.000 1.052 269 S CA 2.066 60.336 58.200 0.117 0.000 1.068 269 S CB -0.482 62.785 63.200 0.111 0.000 0.918 269 S HN 0.459 nan 8.310 nan 0.000 0.448 270 K N -0.209 120.296 120.400 0.174 0.000 2.283 270 K HA -0.042 4.273 4.320 -0.007 0.000 0.202 270 K C 2.127 178.769 176.600 0.069 0.000 1.048 270 K CA 1.235 57.569 56.287 0.078 0.000 0.948 270 K CB -0.214 32.263 32.500 -0.038 0.000 0.742 270 K HN 0.528 nan 8.250 nan 0.000 0.458 271 H N 0.413 119.532 119.070 0.081 0.000 2.326 271 H HA 0.009 4.561 4.556 -0.008 0.000 0.301 271 H C 1.318 176.644 175.328 -0.004 0.000 1.081 271 H CA 1.452 57.555 56.048 0.092 0.000 1.334 271 H CB 0.214 30.023 29.762 0.078 0.000 1.385 271 H HN 0.185 nan 8.280 nan 0.000 0.504 272 N N 0.485 119.271 118.700 0.144 0.000 2.236 272 N HA -0.008 4.728 4.740 -0.007 0.000 0.196 272 N C -0.456 175.084 175.510 0.050 0.000 1.114 272 N CA 0.098 53.190 53.050 0.069 0.000 0.859 272 N CB 0.573 39.100 38.487 0.067 0.000 0.982 272 N HN 0.266 nan 8.380 nan 0.000 0.493 273 D N 1.647 122.099 120.400 0.085 0.000 2.389 273 D HA 0.111 4.747 4.640 -0.007 0.000 0.247 273 D C -1.340 174.977 176.300 0.028 0.000 1.128 273 D CA -1.543 52.517 54.000 0.100 0.000 0.884 273 D CB 1.482 42.400 40.800 0.195 0.000 1.194 273 D HN 0.005 nan 8.370 nan 0.000 0.441 274 P HA 0.013 nan 4.420 nan 0.000 0.226 274 P C -0.522 176.367 177.300 -0.685 0.000 1.153 274 P CA 0.724 63.612 63.100 -0.355 0.000 0.777 274 P CB 0.214 31.648 31.700 -0.443 0.000 0.794 275 F N -2.117 117.901 119.950 0.113 0.000 2.547 275 F HA 0.486 5.009 4.527 -0.007 0.000 0.316 275 F C 0.034 175.961 175.800 0.211 0.000 1.121 275 F CA -1.150 56.927 58.000 0.127 0.000 0.911 275 F CB 1.280 40.328 39.000 0.080 0.000 1.179 275 F HN -0.243 nan 8.300 nan 0.000 0.443 287 K N 2.689 123.014 120.400 -0.124 0.000 2.539 287 K HA 0.090 4.405 4.320 -0.007 0.000 0.271 287 K C 0.309 176.862 176.600 -0.078 0.000 1.004 287 K CA 0.730 56.971 56.287 -0.077 0.000 1.117 287 K CB -0.395 32.037 32.500 -0.113 0.000 0.815 287 K HN 0.816 nan 8.250 nan 0.000 0.481 288 T N 0.139 114.633 114.554 -0.099 0.000 2.927 288 T HA 0.115 4.460 4.350 -0.007 0.000 0.281 288 T C 0.276 174.896 174.700 -0.133 0.000 0.998 288 T CA -1.110 60.924 62.100 -0.110 0.000 1.019 288 T CB 1.073 69.874 68.868 -0.111 0.000 1.061 288 T HN 0.629 nan 8.240 nan 0.000 0.518 289 N N 1.901 120.564 118.700 -0.063 0.000 2.411 289 N HA -0.017 4.719 4.740 -0.007 0.000 0.282 289 N C 0.248 175.775 175.510 0.027 0.000 1.322 289 N CA 0.146 53.209 53.050 0.021 0.000 0.943 289 N CB -0.272 38.301 38.487 0.144 0.000 1.266 289 N HN 0.524 nan 8.380 nan 0.000 0.486 290 N N 0.722 119.357 118.700 -0.108 0.000 2.407 290 N HA -0.062 4.673 4.740 -0.007 0.000 0.182 290 N C 1.420 176.876 175.510 -0.089 0.000 1.079 290 N CA 0.388 53.317 53.050 -0.201 0.000 0.882 290 N CB 0.094 38.295 38.487 -0.477 0.000 1.106 290 N HN 0.553 nan 8.380 nan 0.000 0.461 291 S N -0.019 115.643 115.700 -0.063 0.000 2.406 291 S HA 0.075 4.541 4.470 -0.007 0.000 0.228 291 S C 1.551 176.062 174.600 -0.149 0.000 1.020 291 S CA 1.054 59.217 58.200 -0.062 0.000 0.965 291 S CB -0.254 62.926 63.200 -0.034 0.000 0.798 291 S HN 0.359 nan 8.310 nan 0.000 0.488 292 G N 0.538 109.194 108.800 -0.240 0.000 2.137 292 G HA2 0.190 4.145 3.960 -0.007 0.000 0.237 292 G HA3 0.190 4.145 3.960 -0.007 0.000 0.237 292 G C 0.996 175.798 174.900 -0.164 0.000 1.002 292 G CA 0.320 45.131 45.100 -0.480 0.000 0.702 292 G HN 1.836 nan 8.290 nan 0.000 0.515 293 G N -2.738 106.029 108.800 -0.055 0.000 2.141 293 G HA2 0.176 4.131 3.960 -0.007 0.000 0.242 293 G HA3 0.176 4.131 3.960 -0.007 0.000 0.242 293 G C 0.721 175.620 174.900 -0.003 0.000 0.982 293 G CA 1.181 46.280 45.100 -0.002 0.000 0.662 293 G HN 2.342 nan 8.290 nan 0.000 0.527 294 V N -3.463 116.441 119.914 -0.017 0.000 2.876 294 V HA 0.916 5.032 4.120 -0.007 0.000 0.312 294 V C -0.600 175.486 176.094 -0.013 0.000 1.085 294 V CA -1.113 61.181 62.300 -0.010 0.000 0.945 294 V CB 2.031 33.852 31.823 -0.005 0.000 1.017 294 V HN 0.315 nan 8.190 nan 0.000 0.428 295 Q N 1.942 121.736 119.800 -0.011 0.000 2.263 295 Q HA 0.603 4.939 4.340 -0.007 0.000 0.266 295 Q C 0.573 176.563 176.000 -0.015 0.000 1.002 295 Q CA -0.318 55.477 55.803 -0.013 0.000 0.790 295 Q CB 1.888 30.620 28.738 -0.010 0.000 1.272 295 Q HN 1.807 nan 8.270 nan 0.000 0.435 296 G N 1.423 110.211 108.800 -0.020 0.000 2.203 296 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.263 296 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.263 296 G C 0.724 175.607 174.900 -0.029 0.000 1.012 296 G CA 0.615 45.699 45.100 -0.027 0.000 0.749 296 G HN 1.461 nan 8.290 nan 0.000 0.512 297 G N -1.122 107.664 108.800 -0.023 0.000 2.143 297 G HA2 -0.061 3.894 3.960 -0.007 0.000 0.249 297 G HA3 -0.061 3.894 3.960 -0.007 0.000 0.249 297 G C 0.404 175.295 174.900 -0.015 0.000 0.981 297 G CA 0.751 45.838 45.100 -0.022 0.000 0.665 297 G HN 2.306 nan 8.290 nan 0.000 0.528 298 I N -1.570 118.993 120.570 -0.011 0.000 2.647 298 I HA 0.757 4.923 4.170 -0.007 0.000 0.295 298 I C 0.412 176.529 176.117 -0.001 0.000 1.078 298 I CA -0.480 60.817 61.300 -0.005 0.000 1.048 298 I CB 2.080 40.078 38.000 -0.005 0.000 1.239 298 I HN 0.472 nan 8.210 nan 0.000 0.421 299 S N 3.579 119.282 115.700 0.005 0.000 2.626 299 S HA -0.061 4.405 4.470 -0.007 0.000 0.303 299 S C 0.615 175.218 174.600 0.004 0.000 1.256 299 S CA 0.205 58.410 58.200 0.008 0.000 1.069 299 S CB -0.002 63.206 63.200 0.014 0.000 0.807 299 S HN 0.894 nan 8.310 nan 0.000 0.500 300 N N 2.543 121.246 118.700 0.004 0.000 2.235 300 N HA 0.245 4.980 4.740 -0.007 0.000 0.209 300 N C 1.230 176.741 175.510 0.002 0.000 1.122 300 N CA 0.227 53.278 53.050 0.001 0.000 0.845 300 N CB -0.108 38.378 38.487 -0.003 0.000 1.004 300 N HN 1.182 nan 8.380 nan 0.000 0.499 301 G N -0.315 108.488 108.800 0.006 0.000 2.268 301 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.240 301 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.240 301 G C -0.097 174.807 174.900 0.008 0.000 1.010 301 G CA 0.165 45.267 45.100 0.004 0.000 0.618 301 G HN 0.482 nan 8.290 nan 0.000 0.516 302 E N 1.008 121.215 120.200 0.011 0.000 2.369 302 E HA 0.368 4.714 4.350 -0.007 0.000 0.255 302 E C 0.286 176.909 176.600 0.037 0.000 1.172 302 E CA -0.672 55.739 56.400 0.018 0.000 0.932 302 E CB 0.249 29.959 29.700 0.017 0.000 1.040 302 E HN 0.320 nan 8.360 nan 0.000 0.454 303 N N 0.871 119.604 118.700 0.054 0.000 2.441 303 N HA 0.050 4.786 4.740 -0.007 0.000 0.251 303 N C -0.477 175.113 175.510 0.134 0.000 1.242 303 N CA 0.456 53.559 53.050 0.089 0.000 0.898 303 N CB 0.334 38.877 38.487 0.094 0.000 1.100 303 N HN 0.309 nan 8.380 nan 0.000 0.443 304 I N 2.279 122.931 120.570 0.135 0.000 2.359 304 I HA 0.270 4.436 4.170 -0.007 0.000 0.294 304 I C -0.681 175.564 176.117 0.213 0.000 0.987 304 I CA -0.809 60.571 61.300 0.133 0.000 1.225 304 I CB 0.527 38.622 38.000 0.158 0.000 1.366 304 I HN 0.517 nan 8.210 nan 0.000 0.466 305 Y N 5.616 125.965 120.300 0.082 0.000 2.534 305 Y HA 0.773 5.318 4.550 -0.007 0.000 0.345 305 Y C -1.238 174.675 175.900 0.023 0.000 1.031 305 Y CA -1.504 56.574 58.100 -0.037 0.000 1.022 305 Y CB 1.362 39.799 38.460 -0.038 0.000 1.292 305 Y HN 0.447 nan 8.280 nan 0.000 0.459 306 F N -0.819 119.122 119.950 -0.016 0.000 2.711 306 F HA 0.903 5.426 4.527 -0.007 0.000 0.313 306 F C -1.321 174.374 175.800 -0.174 0.000 1.141 306 F CA -1.341 56.511 58.000 -0.247 0.000 0.941 306 F CB 1.668 40.387 39.000 -0.467 0.000 1.349 306 F HN 0.507 nan 8.300 nan 0.000 0.464 307 S N 0.435 116.079 115.700 -0.093 0.000 2.549 307 S HA 0.814 5.280 4.470 -0.007 0.000 0.280 307 S C -1.623 172.979 174.600 0.004 0.000 1.109 307 S CA -0.736 57.424 58.200 -0.067 0.000 0.905 307 S CB 2.236 65.404 63.200 -0.054 0.000 1.081 307 S HN 0.631 nan 8.310 nan 0.000 0.477 308 V N 4.123 124.069 119.914 0.052 0.000 2.525 308 V HA 0.521 4.636 4.120 -0.007 0.000 0.299 308 V C -2.444 173.597 176.094 -0.088 0.000 1.034 308 V CA -1.941 60.358 62.300 -0.003 0.000 0.863 308 V CB 1.831 33.678 31.823 0.041 0.000 0.999 308 V HN 0.660 nan 8.190 nan 0.000 0.423 309 P HA 0.500 nan 4.420 nan 0.000 0.284 309 P C -1.321 175.808 177.300 -0.285 0.000 1.253 309 P CA -0.309 62.729 63.100 -0.104 0.000 0.800 309 P CB 1.030 32.683 31.700 -0.079 0.000 0.961 310 F N 1.527 121.480 119.950 0.005 0.000 2.520 310 F HA 0.402 4.924 4.527 -0.008 0.000 0.322 310 F C 1.091 176.886 175.800 -0.008 0.000 1.103 310 F CA -0.726 57.276 58.000 0.004 0.000 0.926 310 F CB 2.273 41.276 39.000 0.005 0.000 1.154 310 F HN 0.221 nan 8.300 nan 0.000 0.453 311 K N 0.519 121.016 120.400 0.162 0.000 2.144 311 K HA 0.398 4.714 4.320 -0.007 0.000 0.270 311 K C 0.483 177.140 176.600 0.095 0.000 1.005 311 K CA -0.278 56.062 56.287 0.088 0.000 0.932 311 K CB 1.489 34.016 32.500 0.045 0.000 1.021 311 K HN 0.648 nan 8.250 nan 0.000 0.462 312 S N 1.276 117.004 115.700 0.048 0.000 2.399 312 S HA -0.075 4.391 4.470 -0.007 0.000 0.231 312 S C 1.022 175.673 174.600 0.085 0.000 1.022 312 S CA 0.795 59.017 58.200 0.037 0.000 0.983 312 S CB -0.766 62.419 63.200 -0.026 0.000 0.803 312 S HN 0.524 nan 8.310 nan 0.000 0.480 338 H N -0.404 118.668 119.070 0.003 0.000 3.825 338 H HA 0.440 4.992 4.556 -0.007 0.000 0.184 338 H C -0.138 175.189 175.328 -0.002 0.000 1.563 338 H CA 0.146 56.194 56.048 0.000 0.000 1.453 338 H CB 0.684 30.449 29.762 0.005 0.000 0.783 338 H HN 0.594 nan 8.280 nan 0.000 0.662 339 D N -1.744 118.751 120.400 0.158 0.000 2.168 339 D HA 0.003 4.638 4.640 -0.007 0.000 0.075 339 D C -1.520 174.811 176.300 0.051 0.000 1.480 339 D CA 0.079 54.120 54.000 0.069 0.000 1.128 339 D CB -0.644 40.176 40.800 0.033 0.000 2.785 339 D HN 0.294 nan 8.370 nan 0.000 0.205 340 P HA 0.301 nan 4.420 nan 0.000 0.255 340 P C 0.051 177.354 177.300 0.005 0.000 1.301 340 P CA 0.356 63.462 63.100 0.010 0.000 0.817 340 P CB -0.049 31.652 31.700 0.002 0.000 1.259 341 A N 0.217 123.039 122.820 0.003 0.000 2.324 341 A HA 0.117 4.433 4.320 -0.007 0.000 0.240 341 A C 1.765 179.324 177.584 -0.041 0.000 1.347 341 A CA 0.011 52.041 52.037 -0.012 0.000 1.036 341 A CB -1.142 17.853 19.000 -0.008 0.000 0.917 341 A HN 0.133 nan 8.150 nan 0.000 0.519 342 V N -0.372 119.515 119.914 -0.046 0.000 2.307 342 V HA -0.184 3.931 4.120 -0.007 0.000 0.245 342 V C 2.453 178.423 176.094 -0.207 0.000 1.045 342 V CA 3.147 65.389 62.300 -0.095 0.000 1.024 342 V CB -0.603 31.192 31.823 -0.046 0.000 0.651 342 V HN 0.635 nan 8.190 nan 0.000 0.449 343 T N 0.943 115.400 114.554 -0.162 0.000 2.674 343 T HA -0.075 4.270 4.350 -0.007 0.000 0.265 343 T C -0.127 174.451 174.700 -0.205 0.000 1.039 343 T CA 2.145 64.112 62.100 -0.221 0.000 1.150 343 T CB -1.287 67.556 68.868 -0.042 0.000 0.864 343 T HN 0.494 nan 8.240 nan 0.000 0.427 344 P HA 0.009 nan 4.420 nan 0.000 0.220 344 P C 1.244 178.489 177.300 -0.091 0.000 1.148 344 P CA 0.981 64.039 63.100 -0.070 0.000 0.803 344 P CB -0.044 31.636 31.700 -0.032 0.000 0.782 345 R N -0.740 119.685 120.500 -0.124 0.000 2.240 345 R HA 0.191 4.526 4.340 -0.007 0.000 0.203 345 R C 2.133 178.339 176.300 -0.157 0.000 1.011 345 R CA 0.764 56.795 56.100 -0.115 0.000 1.007 345 R CB -0.610 29.630 30.300 -0.100 0.000 0.911 345 R HN 0.116 nan 8.270 nan 0.000 0.468 346 A N 1.281 123.931 122.820 -0.283 0.000 2.019 346 A HA -0.137 4.178 4.320 -0.007 0.000 0.219 346 A C 1.909 179.408 177.584 -0.142 0.000 1.164 346 A CA 0.990 52.818 52.037 -0.348 0.000 0.644 346 A CB -0.287 18.149 19.000 -0.940 0.000 0.805 346 A HN 0.109 nan 8.150 nan 0.000 0.449 347 I N 0.450 120.960 120.570 -0.099 0.000 2.113 347 I HA -0.215 3.950 4.170 -0.007 0.000 0.242 347 I C -0.575 175.545 176.117 0.004 0.000 1.064 347 I CA 2.187 63.473 61.300 -0.024 0.000 1.320 347 I CB -0.862 37.136 38.000 -0.004 0.000 1.028 347 I HN 0.221 nan 8.210 nan 0.000 0.406 348 P HA -0.097 nan 4.420 nan 0.000 0.217 348 P C 2.000 179.310 177.300 0.016 0.000 1.150 348 P CA 1.497 64.602 63.100 0.008 0.000 0.832 348 P CB -0.075 31.623 31.700 -0.004 0.000 0.787 349 I N -1.241 119.332 120.570 0.005 0.000 2.252 349 I HA -0.177 3.988 4.170 -0.007 0.000 0.245 349 I C 2.151 178.306 176.117 0.063 0.000 1.102 349 I CA 1.264 62.576 61.300 0.019 0.000 1.385 349 I CB -0.926 37.080 38.000 0.010 0.000 1.064 349 I HN -0.180 nan 8.210 nan 0.000 0.414 350 V N 1.009 120.986 119.914 0.105 0.000 2.407 350 V HA -0.251 3.865 4.120 -0.007 0.000 0.248 350 V C 2.368 178.559 176.094 0.163 0.000 1.055 350 V CA 1.844 64.253 62.300 0.182 0.000 1.049 350 V CB -0.688 31.270 31.823 0.225 0.000 0.662 350 V HN 0.441 nan 8.190 nan 0.000 0.455 351 E N 0.289 120.552 120.200 0.106 0.000 2.072 351 E HA -0.151 4.195 4.350 -0.007 0.000 0.191 351 E C 2.380 179.029 176.600 0.081 0.000 0.985 351 E CA 1.205 57.663 56.400 0.096 0.000 0.801 351 E CB -0.355 29.384 29.700 0.066 0.000 0.750 351 E HN 0.590 nan 8.360 nan 0.000 0.452 352 A N 1.549 124.402 122.820 0.056 0.000 1.865 352 A HA -0.226 4.089 4.320 -0.007 0.000 0.217 352 A C 2.200 179.799 177.584 0.025 0.000 1.191 352 A CA 1.557 53.616 52.037 0.037 0.000 0.623 352 A CB -0.401 18.610 19.000 0.019 0.000 0.826 352 A HN 0.124 nan 8.150 nan 0.000 0.444 353 M N -0.442 119.160 119.600 0.004 0.000 2.117 353 M HA -0.108 4.367 4.480 -0.007 0.000 0.262 353 M C 2.220 178.540 176.300 0.033 0.000 1.065 353 M CA 2.080 57.347 55.300 -0.055 0.000 1.114 353 M CB -2.001 30.543 32.600 -0.095 0.000 1.361 353 M HN 0.473 nan 8.290 nan 0.000 0.408 354 T N 1.257 115.872 114.554 0.101 0.000 2.759 354 T HA -0.102 4.243 4.350 -0.007 0.000 0.269 354 T C 1.902 176.660 174.700 0.097 0.000 1.042 354 T CA 1.638 63.824 62.100 0.143 0.000 1.140 354 T CB -0.353 68.673 68.868 0.263 0.000 0.864 354 T HN 0.498 nan 8.240 nan 0.000 0.455 355 A N 1.078 123.939 122.820 0.068 0.000 1.898 355 A HA 0.055 4.371 4.320 -0.007 0.000 0.216 355 A C 2.299 179.864 177.584 -0.031 0.000 1.181 355 A CA 1.087 53.137 52.037 0.023 0.000 0.620 355 A CB -0.721 18.290 19.000 0.019 0.000 0.819 355 A HN 0.475 nan 8.150 nan 0.000 0.442 356 L N -0.611 120.625 121.223 0.022 0.000 2.056 356 L HA -0.128 4.207 4.340 -0.007 0.000 0.207 356 L C 2.508 179.450 176.870 0.119 0.000 1.078 356 L CA 0.940 55.812 54.840 0.054 0.000 0.749 356 L CB -0.576 41.649 42.059 0.277 0.000 0.901 356 L HN 0.231 nan 8.230 nan 0.000 0.433 357 V N 0.109 120.149 119.914 0.210 0.000 2.343 357 V HA -0.284 3.832 4.120 -0.007 0.000 0.247 357 V C 2.361 178.488 176.094 0.055 0.000 1.051 357 V CA 1.631 64.036 62.300 0.175 0.000 1.036 357 V CB -0.367 31.555 31.823 0.166 0.000 0.654 357 V HN 0.348 nan 8.190 nan 0.000 0.451 358 L N -0.253 120.992 121.223 0.037 0.000 2.109 358 L HA -0.063 4.272 4.340 -0.007 0.000 0.207 358 L C 2.708 179.584 176.870 0.009 0.000 1.086 358 L CA 1.292 56.146 54.840 0.024 0.000 0.760 358 L CB -0.691 41.390 42.059 0.035 0.000 0.910 358 L HN 0.357 nan 8.230 nan 0.000 0.437 359 A N -0.148 122.636 122.820 -0.060 0.000 1.902 359 A HA -0.276 4.040 4.320 -0.007 0.000 0.217 359 A C 1.953 179.529 177.584 -0.014 0.000 1.181 359 A CA 2.039 54.040 52.037 -0.058 0.000 0.623 359 A CB -0.589 18.073 19.000 -0.563 0.000 0.818 359 A HN 0.379 nan 8.150 nan 0.000 0.443 360 D N -0.066 120.299 120.400 -0.059 0.000 2.104 360 D HA -0.078 4.558 4.640 -0.007 0.000 0.194 360 D C 2.027 178.351 176.300 0.041 0.000 0.994 360 D CA 1.712 55.735 54.000 0.038 0.000 0.830 360 D CB -0.222 40.578 40.800 -0.001 0.000 0.959 360 D HN 0.340 nan 8.370 nan 0.000 0.452 361 A N -0.301 122.535 122.820 0.027 0.000 2.014 361 A HA -0.037 4.278 4.320 -0.007 0.000 0.218 361 A C 2.088 179.700 177.584 0.047 0.000 1.163 361 A CA 0.912 52.965 52.037 0.025 0.000 0.652 361 A CB -0.574 18.436 19.000 0.017 0.000 0.808 361 A HN 0.352 nan 8.150 nan 0.000 0.449 362 L N -0.076 121.194 121.223 0.079 0.000 2.005 362 L HA -0.059 4.276 4.340 -0.007 0.000 0.207 362 L C 2.278 179.221 176.870 0.122 0.000 1.072 362 L CA 1.558 56.459 54.840 0.102 0.000 0.744 362 L CB -0.584 41.568 42.059 0.154 0.000 0.895 362 L HN 0.392 nan 8.230 nan 0.000 0.433 363 L N -0.572 120.748 121.223 0.162 0.000 1.978 363 L HA -0.311 4.024 4.340 -0.007 0.000 0.218 363 L C 2.550 179.458 176.870 0.063 0.000 1.075 363 L CA 2.121 57.032 54.840 0.118 0.000 0.767 363 L CB -0.736 41.382 42.059 0.099 0.000 0.890 363 L HN 0.300 nan 8.230 nan 0.000 0.434 364 I N -0.765 119.834 120.570 0.048 0.000 2.530 364 I HA -0.286 3.879 4.170 -0.007 0.000 0.257 364 I C 2.703 178.837 176.117 0.028 0.000 1.179 364 I CA 1.027 62.345 61.300 0.030 0.000 1.440 364 I CB -0.411 37.599 38.000 0.017 0.000 1.087 364 I HN 0.490 nan 8.210 nan 0.000 0.440 365 Q N 1.853 121.671 119.800 0.029 0.000 2.089 365 Q HA -0.197 4.139 4.340 -0.007 0.000 0.195 365 Q C 2.161 178.161 176.000 -0.001 0.000 0.963 365 Q CA 1.346 57.160 55.803 0.019 0.000 0.834 365 Q CB 0.048 28.797 28.738 0.018 0.000 0.906 365 Q HN 0.385 nan 8.270 nan 0.000 0.452 366 K N 0.185 120.585 120.400 0.000 0.000 2.074 366 K HA -0.165 4.150 4.320 -0.007 0.000 0.209 366 K C 1.971 178.517 176.600 -0.090 0.000 1.048 366 K CA 1.483 57.749 56.287 -0.035 0.000 0.926 366 K CB -0.219 32.288 32.500 0.011 0.000 0.713 366 K HN 0.264 nan 8.250 nan 0.000 0.444 367 A N 0.927 123.724 122.820 -0.038 0.000 1.933 367 A HA -0.146 4.170 4.320 -0.007 0.000 0.218 367 A C 1.863 179.444 177.584 -0.005 0.000 1.175 367 A CA 1.373 53.396 52.037 -0.024 0.000 0.628 367 A CB -0.272 18.747 19.000 0.032 0.000 0.814 367 A HN 0.234 nan 8.150 nan 0.000 0.444 368 R N -0.227 120.291 120.500 0.029 0.000 2.290 368 R HA 0.073 4.408 4.340 -0.007 0.000 0.197 368 R C -0.548 175.812 176.300 0.099 0.000 0.913 368 R CA -0.119 56.083 56.100 0.170 0.000 1.040 368 R CB -0.148 30.237 30.300 0.141 0.000 0.992 368 R HN 0.412 nan 8.270 nan 0.000 0.500 369 D N 1.057 121.383 120.400 -0.124 0.000 2.412 369 D HA 0.039 4.675 4.640 -0.007 0.000 0.257 369 D C -0.485 175.555 176.300 -0.434 0.000 1.217 369 D CA 0.998 54.905 54.000 -0.156 0.000 0.897 369 D CB 0.224 40.941 40.800 -0.140 0.000 1.132 369 D HN -0.159 nan 8.370 nan 0.000 0.493 370 F N 0.000 119.955 119.950 0.008 0.000 2.286 370 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 370 F CA 0.000 58.004 58.000 0.007 0.000 1.383 370 F CB 0.000 39.003 39.000 0.005 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574