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 2vg2_1_A DATA FIRST_RESID 13 DATA SEQUENCE FPQLPPAPDD YPTFPDTSTW PVVFPELPAA PYGGPCRPPQ HTSKAAAPRI DATA SEQUENCE PADRLPNHVA IVMDGNGRWA TQRGLARTEG HKMGEAVVID IACGAIELGI DATA SEQUENCE KWLSLYAFST ENWKRSPEEV RFLMGFNRDV VRRRRDTLKK LGVRIRWVGS DATA SEQUENCE RPRLWRSVIN ELAVAEEMTK SNDVITINYC VNYGGRTEIT EATREIAREV DATA SEQUENCE AAGRLNPERI TESTIARHLQ RPDIPDVDLF LRTSGEQRSS NFMLWQAAYA DATA SEQUENCE EYIFQDKLWP DYDRRDLWAA CEEYASRTRR FGSA 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.786 175.800 -0.023 0.000 0.967 13 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 13 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 14 P HA 0.159 nan 4.420 nan 0.000 0.275 14 P C -0.277 177.044 177.300 0.035 0.000 1.310 14 P CA 0.243 63.361 63.100 0.031 0.000 0.904 14 P CB 0.479 32.153 31.700 -0.043 0.000 1.381 15 Q N 0.347 120.184 119.800 0.063 0.000 2.340 15 Q HA 0.290 4.623 4.340 -0.011 0.000 0.249 15 Q C 0.221 176.224 176.000 0.005 0.000 0.957 15 Q CA -0.029 55.777 55.803 0.006 0.000 0.882 15 Q CB 0.423 29.146 28.738 -0.024 0.000 1.235 15 Q HN 0.151 nan 8.270 nan 0.000 0.439 16 L N 4.476 125.684 121.223 -0.024 0.000 2.416 16 L HA 0.236 4.570 4.340 -0.011 0.000 0.272 16 L C -1.765 175.075 176.870 -0.051 0.000 1.161 16 L CA -1.753 53.066 54.840 -0.034 0.000 0.845 16 L CB 0.185 42.221 42.059 -0.038 0.000 1.119 16 L HN 0.503 nan 8.230 nan 0.000 0.464 17 P HA 0.139 nan 4.420 nan 0.000 0.271 17 P C -2.543 174.721 177.300 -0.061 0.000 1.244 17 P CA -1.255 61.812 63.100 -0.055 0.000 0.793 17 P CB -0.609 31.061 31.700 -0.050 0.000 0.984 18 P HA 0.043 nan 4.420 nan 0.000 0.262 18 P C -0.109 177.167 177.300 -0.039 0.000 1.182 18 P CA 0.432 63.513 63.100 -0.031 0.000 0.761 18 P CB -0.044 31.646 31.700 -0.017 0.000 0.795 19 A N 5.992 128.791 122.820 -0.035 0.000 2.448 19 A HA 0.317 4.630 4.320 -0.011 0.000 0.239 19 A C -1.906 175.661 177.584 -0.027 0.000 1.080 19 A CA -0.887 51.095 52.037 -0.091 0.000 0.779 19 A CB -1.407 17.546 19.000 -0.078 0.000 1.026 19 A HN 0.427 nan 8.150 nan 0.000 0.499 20 P HA 0.026 nan 4.420 nan 0.000 0.265 20 P C 0.213 177.570 177.300 0.094 0.000 1.187 20 P CA 0.326 63.454 63.100 0.047 0.000 0.766 20 P CB 0.472 32.226 31.700 0.090 0.000 0.820 21 D N 2.049 122.489 120.400 0.066 0.000 2.149 21 D HA -0.213 4.420 4.640 -0.011 0.000 0.198 21 D C 0.970 177.316 176.300 0.075 0.000 0.990 21 D CA 1.565 55.603 54.000 0.064 0.000 0.839 21 D CB -0.155 40.670 40.800 0.041 0.000 0.948 21 D HN 0.425 nan 8.370 nan 0.000 0.460 22 D N -1.431 119.015 120.400 0.077 0.000 2.336 22 D HA -0.121 4.513 4.640 -0.011 0.000 0.229 22 D C 0.073 176.417 176.300 0.072 0.000 1.061 22 D CA -0.342 53.692 54.000 0.056 0.000 0.875 22 D CB -1.113 39.707 40.800 0.033 0.000 0.904 22 D HN 0.303 nan 8.370 nan 0.000 0.525 23 Y N 1.750 122.048 120.300 -0.003 0.000 2.497 23 Y HA 0.222 4.765 4.550 -0.012 0.000 0.334 23 Y C -1.926 173.964 175.900 -0.017 0.000 1.199 23 Y CA -1.960 56.135 58.100 -0.008 0.000 1.425 23 Y CB 0.365 38.826 38.460 0.002 0.000 1.291 23 Y HN -0.141 nan 8.280 nan 0.000 0.562 24 P HA 0.011 nan 4.420 nan 0.000 0.266 24 P C -0.785 176.463 177.300 -0.086 0.000 1.193 24 P CA 0.192 63.138 63.100 -0.258 0.000 0.770 24 P CB 0.438 31.902 31.700 -0.392 0.000 0.836 25 T N -0.590 113.927 114.554 -0.061 0.000 2.949 25 T HA 0.785 5.129 4.350 -0.011 0.000 0.287 25 T C -1.087 173.622 174.700 0.015 0.000 1.034 25 T CA -0.672 61.422 62.100 -0.010 0.000 1.018 25 T CB 0.992 69.831 68.868 -0.048 0.000 1.135 25 T HN 0.268 nan 8.240 nan 0.000 0.532 26 F N 1.463 121.310 119.950 -0.172 0.000 2.672 26 F HA 0.583 5.103 4.527 -0.011 0.000 0.311 26 F C -2.938 172.773 175.800 -0.149 0.000 1.113 26 F CA -1.814 56.082 58.000 -0.173 0.000 0.996 26 F CB 2.304 41.183 39.000 -0.202 0.000 1.286 26 F HN 0.502 nan 8.300 nan 0.000 0.441 27 P HA 0.217 nan 4.420 nan 0.000 0.296 27 P C -1.599 175.364 177.300 -0.562 0.000 1.301 27 P CA -0.214 62.149 63.100 -1.227 0.000 0.862 27 P CB 1.806 32.747 31.700 -1.265 0.000 1.046 28 D N 2.087 122.232 120.400 -0.426 0.000 2.411 28 D HA 0.093 4.726 4.640 -0.011 0.000 0.225 28 D C 0.727 176.925 176.300 -0.169 0.000 1.156 28 D CA -0.090 53.776 54.000 -0.223 0.000 0.874 28 D CB 0.287 41.003 40.800 -0.140 0.000 1.034 28 D HN 0.234 nan 8.370 nan 0.000 0.502 29 T N -0.318 114.159 114.554 -0.129 0.000 3.324 29 T HA -0.019 4.324 4.350 -0.011 0.000 0.250 29 T C 1.433 176.144 174.700 0.018 0.000 1.059 29 T CA 0.130 62.201 62.100 -0.048 0.000 0.951 29 T CB -0.295 68.549 68.868 -0.039 0.000 1.030 29 T HN 0.193 nan 8.240 nan 0.000 0.576 30 S N 0.761 116.463 115.700 0.002 0.000 2.562 30 S HA 0.117 4.580 4.470 -0.011 0.000 0.221 30 S C 0.914 175.547 174.600 0.055 0.000 0.975 30 S CA 0.060 58.276 58.200 0.027 0.000 0.918 30 S CB -0.535 62.668 63.200 0.005 0.000 0.772 30 S HN 0.784 nan 8.310 nan 0.000 0.531 31 T N -2.407 112.187 114.554 0.066 0.000 2.906 31 T HA 0.627 4.970 4.350 -0.011 0.000 0.295 31 T C -1.669 173.140 174.700 0.182 0.000 1.061 31 T CA -0.866 61.297 62.100 0.105 0.000 1.000 31 T CB 1.434 70.335 68.868 0.055 0.000 1.103 31 T HN 0.455 nan 8.240 nan 0.000 0.486 32 W N 3.024 124.354 121.300 0.050 0.000 2.839 32 W HA 0.606 5.262 4.660 -0.008 0.000 0.334 32 W C -2.498 174.075 176.519 0.091 0.000 1.064 32 W CA -1.776 55.615 57.345 0.077 0.000 1.236 32 W CB 1.033 30.544 29.460 0.086 0.000 1.405 32 W HN 0.756 nan 8.180 nan 0.000 0.478 33 P HA 0.145 nan 4.420 nan 0.000 0.270 33 P C -0.743 176.331 177.300 -0.376 0.000 1.223 33 P CA -0.390 62.023 63.100 -1.145 0.000 0.785 33 P CB 0.412 31.557 31.700 -0.925 0.000 0.923 34 V N 1.389 121.166 119.914 -0.229 0.000 2.740 34 V HA 0.005 4.118 4.120 -0.011 0.000 0.303 34 V C 0.412 176.535 176.094 0.048 0.000 1.054 34 V CA -0.334 61.936 62.300 -0.050 0.000 1.106 34 V CB 1.065 32.850 31.823 -0.064 0.000 0.957 34 V HN 0.233 nan 8.190 nan 0.000 0.486 35 V N 5.700 125.651 119.914 0.062 0.000 2.455 35 V HA 0.159 4.272 4.120 -0.011 0.000 0.273 35 V C -0.089 176.156 176.094 0.252 0.000 1.045 35 V CA -0.104 62.261 62.300 0.108 0.000 0.976 35 V CB 0.483 32.333 31.823 0.045 0.000 0.993 35 V HN 0.637 nan 8.190 nan 0.000 0.475 36 F N 9.056 129.093 119.950 0.146 0.000 2.445 36 F HA 0.484 5.004 4.527 -0.012 0.000 0.359 36 F C -1.383 174.440 175.800 0.038 0.000 1.101 36 F CA -2.271 55.800 58.000 0.118 0.000 1.177 36 F CB 0.882 39.835 39.000 -0.079 0.000 1.110 36 F HN 0.383 nan 8.300 nan 0.000 0.522 37 P HA 0.012 nan 4.420 nan 0.000 0.272 37 P C -0.886 176.354 177.300 -0.100 0.000 1.223 37 P CA -0.278 62.706 63.100 -0.193 0.000 0.784 37 P CB 0.676 32.215 31.700 -0.269 0.000 0.923 38 E N 1.273 121.443 120.200 -0.049 0.000 2.415 38 E HA 0.136 4.479 4.350 -0.011 0.000 0.263 38 E C -0.467 176.074 176.600 -0.098 0.000 0.995 38 E CA -0.183 56.201 56.400 -0.027 0.000 0.915 38 E CB 0.201 29.882 29.700 -0.030 0.000 0.951 38 E HN 0.347 nan 8.360 nan 0.000 0.449 39 L N 5.533 126.720 121.223 -0.060 0.000 2.334 39 L HA 0.451 4.784 4.340 -0.011 0.000 0.275 39 L C -1.943 174.875 176.870 -0.086 0.000 1.036 39 L CA -2.355 52.409 54.840 -0.128 0.000 0.807 39 L CB 1.051 43.108 42.059 -0.004 0.000 1.231 39 L HN 0.499 nan 8.230 nan 0.000 0.438 40 P HA 0.088 nan 4.420 nan 0.000 0.267 40 P C -0.549 176.758 177.300 0.010 0.000 1.200 40 P CA -0.284 62.796 63.100 -0.034 0.000 0.772 40 P CB 0.517 32.223 31.700 0.010 0.000 0.855 41 A N 2.264 125.083 122.820 -0.001 0.000 2.483 41 A HA 0.455 4.768 4.320 -0.011 0.000 0.238 41 A C 0.389 177.966 177.584 -0.012 0.000 1.070 41 A CA 0.223 52.258 52.037 -0.004 0.000 0.770 41 A CB -0.311 18.685 19.000 -0.007 0.000 1.008 41 A HN 0.612 nan 8.150 nan 0.000 0.497 42 A N 2.992 125.789 122.820 -0.037 0.000 2.305 42 A HA 0.658 4.971 4.320 -0.011 0.000 0.322 42 A C -1.200 176.304 177.584 -0.134 0.000 1.187 42 A CA -1.481 50.493 52.037 -0.104 0.000 0.825 42 A CB 0.128 19.047 19.000 -0.135 0.000 1.164 42 A HN 0.630 nan 8.150 nan 0.000 0.498 43 P HA -0.117 nan 4.420 nan 0.000 0.216 43 P C 0.004 177.300 177.300 -0.007 0.000 1.150 43 P CA 1.760 64.801 63.100 -0.099 0.000 0.837 43 P CB -0.090 31.558 31.700 -0.086 0.000 0.786 44 Y N -3.842 116.463 120.300 0.010 0.000 2.658 44 Y HA 0.660 5.203 4.550 -0.011 0.000 0.273 44 Y C 0.797 176.700 175.900 0.005 0.000 0.992 44 Y CA -0.688 57.416 58.100 0.006 0.000 1.105 44 Y CB -0.070 38.392 38.460 0.004 0.000 1.188 44 Y HN 0.082 nan 8.280 nan 0.000 0.616 45 G N 0.844 109.656 108.800 0.020 0.000 2.575 45 G HA2 0.197 4.150 3.960 -0.011 0.000 0.267 45 G HA3 0.197 4.150 3.960 -0.011 0.000 0.267 45 G C 0.469 175.383 174.900 0.024 0.000 1.264 45 G CA 0.498 45.615 45.100 0.028 0.000 0.935 45 G HN 2.049 nan 8.290 nan 0.000 0.568 46 G N -1.729 107.098 108.800 0.045 0.000 2.828 46 G HA2 0.298 4.251 3.960 -0.011 0.000 0.463 46 G HA3 0.298 4.251 3.960 -0.011 0.000 0.463 46 G C -1.856 173.045 174.900 0.002 0.000 1.394 46 G CA 0.498 45.619 45.100 0.035 0.000 0.862 46 G HN 1.497 nan 8.290 nan 0.000 0.540 47 P HA 0.456 nan 4.420 nan 0.000 0.271 47 P C 0.279 177.578 177.300 -0.002 0.000 1.218 47 P CA -0.474 62.622 63.100 -0.007 0.000 0.780 47 P CB 1.059 32.753 31.700 -0.011 0.000 0.901 48 C N 3.431 122.741 119.300 0.016 0.000 2.539 48 C HA 0.260 4.713 4.460 -0.011 0.000 0.392 48 C C 1.121 176.151 174.990 0.067 0.000 1.269 48 C CA -0.525 58.523 59.018 0.051 0.000 2.250 48 C CB -0.717 27.073 27.740 0.084 0.000 2.584 48 C HN 0.623 nan 8.230 nan 0.000 0.589 49 R N 5.173 125.714 120.500 0.068 0.000 2.484 49 R HA 0.200 4.534 4.340 -0.011 0.000 0.293 49 R C -2.276 174.121 176.300 0.162 0.000 1.023 49 R CA -0.504 55.604 56.100 0.014 0.000 1.037 49 R CB 0.361 30.528 30.300 -0.221 0.000 0.951 49 R HN 0.509 nan 8.270 nan 0.000 0.418 50 P HA 0.111 nan 4.420 nan 0.000 0.272 50 P C -2.535 174.944 177.300 0.297 0.000 1.223 50 P CA -1.400 61.830 63.100 0.216 0.000 0.784 50 P CB 0.217 32.014 31.700 0.162 0.000 0.923 51 P HA -0.002 nan 4.420 nan 0.000 0.268 51 P C -0.260 177.178 177.300 0.230 0.000 1.205 51 P CA 0.121 63.338 63.100 0.195 0.000 0.771 51 P CB 0.381 31.989 31.700 -0.153 0.000 0.858 52 Q N 2.003 121.969 119.800 0.276 0.000 2.382 52 Q HA 0.136 4.470 4.340 -0.011 0.000 0.229 52 Q C 0.329 176.465 176.000 0.226 0.000 1.006 52 Q CA -0.542 55.409 55.803 0.246 0.000 0.916 52 Q CB 0.388 29.260 28.738 0.223 0.000 1.235 52 Q HN 0.531 nan 8.270 nan 0.000 0.512 53 H N 0.495 119.648 119.070 0.139 0.000 2.836 53 H HA -0.024 4.525 4.556 -0.012 0.000 0.368 53 H C 0.394 175.750 175.328 0.047 0.000 1.164 53 H CA 0.897 56.986 56.048 0.067 0.000 1.425 53 H CB 1.111 30.870 29.762 -0.005 0.000 1.414 53 H HN 0.855 nan 8.280 nan 0.000 0.614 54 T N 1.855 115.991 114.554 -0.697 0.000 2.737 54 T HA -0.222 4.121 4.350 -0.011 0.000 0.269 54 T C 2.100 176.691 174.700 -0.183 0.000 1.040 54 T CA 1.826 63.672 62.100 -0.423 0.000 1.142 54 T CB -0.284 68.281 68.868 -0.504 0.000 0.861 54 T HN 0.675 nan 8.240 nan 0.000 0.456 55 S N 0.994 116.668 115.700 -0.042 0.000 2.515 55 S HA 0.020 4.484 4.470 -0.011 0.000 0.231 55 S C 0.965 175.648 174.600 0.138 0.000 0.987 55 S CA 0.449 58.735 58.200 0.144 0.000 0.936 55 S CB -0.464 62.919 63.200 0.304 0.000 0.766 55 S HN 0.579 nan 8.310 nan 0.000 0.528 56 K N 0.135 120.625 120.400 0.150 0.000 3.209 56 K HA -0.173 4.140 4.320 -0.011 0.000 0.289 56 K C 0.344 177.050 176.600 0.177 0.000 1.191 56 K CA 0.375 56.750 56.287 0.148 0.000 0.851 56 K CB -2.637 29.918 32.500 0.093 0.000 1.242 56 K HN 0.676 nan 8.250 nan 0.000 0.480 57 A N 0.789 123.753 122.820 0.239 0.000 2.483 57 A HA 0.514 4.828 4.320 -0.011 0.000 0.238 57 A C 0.570 178.353 177.584 0.333 0.000 1.070 57 A CA 0.546 52.750 52.037 0.278 0.000 0.770 57 A CB 0.381 19.587 19.000 0.342 0.000 1.008 57 A HN 0.457 nan 8.150 nan 0.000 0.497 58 A N 1.074 123.999 122.820 0.176 0.000 2.325 58 A HA 0.722 5.035 4.320 -0.011 0.000 0.333 58 A C 0.537 177.857 177.584 -0.440 0.000 1.155 58 A CA -0.042 51.981 52.037 -0.023 0.000 0.814 58 A CB 0.622 19.596 19.000 -0.043 0.000 1.206 58 A HN 2.261 nan 8.150 nan 0.000 0.482 59 A N 3.220 125.508 122.820 -0.886 0.000 2.498 59 A HA 0.530 4.843 4.320 -0.011 0.000 0.239 59 A C -1.984 175.190 177.584 -0.683 0.000 1.068 59 A CA -0.821 50.314 52.037 -1.503 0.000 0.766 59 A CB -0.623 17.692 19.000 -1.142 0.000 1.003 59 A HN 0.649 nan 8.150 nan 0.000 0.497 60 P HA 0.129 nan 4.420 nan 0.000 0.268 60 P C -0.730 176.489 177.300 -0.135 0.000 1.205 60 P CA -0.035 62.934 63.100 -0.219 0.000 0.771 60 P CB 0.484 32.112 31.700 -0.121 0.000 0.858 61 R N 2.845 123.338 120.500 -0.012 0.000 2.248 61 R HA 0.422 4.756 4.340 -0.011 0.000 0.337 61 R C -0.034 176.370 176.300 0.172 0.000 1.085 61 R CA -0.123 56.071 56.100 0.157 0.000 0.934 61 R CB -0.193 30.218 30.300 0.186 0.000 1.034 61 R HN 0.509 nan 8.270 nan 0.000 0.465 62 I N 5.127 125.717 120.570 0.033 0.000 2.466 62 I HA 0.307 4.470 4.170 -0.011 0.000 0.289 62 I C -2.261 173.565 176.117 -0.484 0.000 1.026 62 I CA -2.894 58.340 61.300 -0.110 0.000 1.078 62 I CB 2.436 40.392 38.000 -0.073 0.000 1.249 62 I HN 0.251 nan 8.210 nan 0.000 0.429 63 P HA -0.000 nan 4.420 nan 0.000 0.266 63 P C 0.493 177.510 177.300 -0.472 0.000 1.195 63 P CA 0.111 62.692 63.100 -0.866 0.000 0.768 63 P CB 0.872 32.350 31.700 -0.369 0.000 0.838 64 A N 3.983 126.544 122.820 -0.431 0.000 1.940 64 A HA -0.221 4.092 4.320 -0.011 0.000 0.219 64 A C 1.678 179.199 177.584 -0.105 0.000 1.176 64 A CA 2.000 53.915 52.037 -0.203 0.000 0.631 64 A CB -1.186 17.734 19.000 -0.135 0.000 0.814 64 A HN 0.681 nan 8.150 nan 0.000 0.446 65 D N -0.849 119.490 120.400 -0.102 0.000 2.310 65 D HA -0.151 4.482 4.640 -0.011 0.000 0.212 65 D C 1.636 177.923 176.300 -0.022 0.000 0.965 65 D CA 0.793 54.766 54.000 -0.045 0.000 0.879 65 D CB -0.353 40.423 40.800 -0.041 0.000 0.921 65 D HN 0.515 nan 8.370 nan 0.000 0.510 66 R N -0.194 120.283 120.500 -0.039 0.000 2.334 66 R HA 0.285 4.619 4.340 -0.011 0.000 0.212 66 R C 0.805 177.169 176.300 0.108 0.000 0.897 66 R CA -0.297 55.805 56.100 0.003 0.000 1.056 66 R CB 0.665 30.943 30.300 -0.038 0.000 1.046 66 R HN 0.156 nan 8.270 nan 0.000 0.513 67 L N 3.431 124.698 121.223 0.074 0.000 2.467 67 L HA 0.137 4.470 4.340 -0.011 0.000 0.270 67 L C -1.877 175.098 176.870 0.175 0.000 1.205 67 L CA -1.747 53.161 54.840 0.114 0.000 0.828 67 L CB 0.223 42.297 42.059 0.025 0.000 1.101 67 L HN -0.168 nan 8.230 nan 0.000 0.479 68 P HA 0.036 nan 4.420 nan 0.000 0.271 68 P C -0.373 176.914 177.300 -0.022 0.000 1.220 68 P CA -0.117 62.854 63.100 -0.215 0.000 0.768 68 P CB 0.803 32.150 31.700 -0.588 0.000 0.848 69 N N 2.280 121.001 118.700 0.035 0.000 2.216 69 N HA -0.154 4.579 4.740 -0.011 0.000 0.183 69 N C 0.082 175.726 175.510 0.224 0.000 1.017 69 N CA 1.092 54.217 53.050 0.124 0.000 0.861 69 N CB -0.088 38.460 38.487 0.101 0.000 0.986 69 N HN 0.617 nan 8.380 nan 0.000 0.428 70 H N -0.599 118.468 119.070 -0.006 0.000 2.924 70 H HA 0.427 4.976 4.556 -0.011 0.000 0.333 70 H C -1.513 173.768 175.328 -0.078 0.000 0.979 70 H CA -0.941 55.114 56.048 0.011 0.000 1.326 70 H CB 1.001 30.702 29.762 -0.101 0.000 1.600 70 H HN -0.201 nan 8.280 nan 0.000 0.520 71 V N 4.194 124.210 119.914 0.170 0.000 2.394 71 V HA 0.558 4.672 4.120 -0.011 0.000 0.282 71 V C 0.122 176.196 176.094 -0.034 0.000 1.031 71 V CA -0.508 61.779 62.300 -0.023 0.000 0.881 71 V CB 1.046 32.882 31.823 0.022 0.000 0.982 71 V HN 0.848 nan 8.190 nan 0.000 0.451 72 A N 6.466 129.134 122.820 -0.254 0.000 2.330 72 A HA 0.906 5.219 4.320 -0.011 0.000 0.327 72 A C -0.731 176.655 177.584 -0.329 0.000 1.155 72 A CA -0.541 51.323 52.037 -0.290 0.000 0.803 72 A CB 0.743 19.375 19.000 -0.612 0.000 1.208 72 A HN 0.772 nan 8.150 nan 0.000 0.477 73 I N 2.663 123.120 120.570 -0.187 0.000 2.447 73 I HA 0.295 4.458 4.170 -0.011 0.000 0.287 73 I C -0.829 175.033 176.117 -0.426 0.000 1.023 73 I CA -0.896 60.231 61.300 -0.289 0.000 1.083 73 I CB 2.110 39.975 38.000 -0.225 0.000 1.245 73 I HN 0.279 nan 8.210 nan 0.000 0.434 74 V N 7.056 126.738 119.914 -0.386 0.000 2.348 74 V HA 0.275 4.389 4.120 -0.011 0.000 0.270 74 V C 0.473 176.319 176.094 -0.414 0.000 1.037 74 V CA -0.296 61.802 62.300 -0.337 0.000 0.872 74 V CB 1.037 32.848 31.823 -0.019 0.000 1.002 74 V HN 0.670 nan 8.190 nan 0.000 0.464 75 M N 4.283 123.485 119.600 -0.664 0.000 3.213 75 M HA 0.304 4.777 4.480 -0.011 0.000 0.275 75 M C -0.343 175.647 176.300 -0.518 0.000 1.424 75 M CA 0.057 54.727 55.300 -1.050 0.000 1.561 75 M CB -0.157 31.393 32.600 -1.750 0.000 1.109 75 M HN 0.506 nan 8.290 nan 0.000 0.552 76 D N 0.358 120.631 120.400 -0.212 0.000 2.217 76 D HA 0.600 5.233 4.640 -0.011 0.000 0.248 76 D C 0.915 177.250 176.300 0.058 0.000 1.008 76 D CA 0.613 54.574 54.000 -0.066 0.000 0.914 76 D CB 1.775 42.560 40.800 -0.024 0.000 1.182 76 D HN 0.691 nan 8.370 nan 0.000 0.451 77 G N 2.738 111.568 108.800 0.051 0.000 2.184 77 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.206 77 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.206 77 G C 1.167 176.131 174.900 0.106 0.000 0.995 77 G CA 0.194 45.353 45.100 0.099 0.000 0.651 77 G HN 0.475 nan 8.290 nan 0.000 0.511 78 N N 1.129 119.851 118.700 0.035 0.000 2.036 78 N HA -0.108 4.625 4.740 -0.011 0.000 0.195 78 N C 2.385 177.825 175.510 -0.116 0.000 1.037 78 N CA 2.255 55.261 53.050 -0.074 0.000 0.855 78 N CB -0.904 37.431 38.487 -0.254 0.000 1.033 78 N HN 0.596 nan 8.380 nan 0.000 0.423 79 G N 0.821 109.492 108.800 -0.215 0.000 2.421 79 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.216 79 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.216 79 G C 1.757 176.644 174.900 -0.021 0.000 1.171 79 G CA 0.559 45.566 45.100 -0.155 0.000 0.775 79 G HN 0.275 nan 8.290 nan 0.000 0.543 80 R N -1.052 119.460 120.500 0.019 0.000 2.083 80 R HA -0.152 4.181 4.340 -0.011 0.000 0.237 80 R C 2.239 178.588 176.300 0.081 0.000 1.137 80 R CA 1.564 57.688 56.100 0.040 0.000 0.951 80 R CB -0.464 29.867 30.300 0.052 0.000 0.851 80 R HN 0.564 nan 8.270 nan 0.000 0.434 81 W N 0.747 122.016 121.300 -0.053 0.000 2.321 81 W HA -0.267 4.385 4.660 -0.014 0.000 0.306 81 W C 2.122 178.602 176.519 -0.065 0.000 1.217 81 W CA 2.081 59.400 57.345 -0.043 0.000 1.257 81 W CB -0.201 29.244 29.460 -0.026 0.000 1.145 81 W HN 0.147 nan 8.180 nan 0.000 0.509 82 A N -0.688 122.264 122.820 0.220 0.000 1.872 82 A HA -0.132 4.182 4.320 -0.011 0.000 0.214 82 A C 1.882 179.403 177.584 -0.105 0.000 1.187 82 A CA 2.153 54.214 52.037 0.041 0.000 0.614 82 A CB -1.344 17.699 19.000 0.073 0.000 0.826 82 A HN 0.270 nan 8.150 nan 0.000 0.442 83 T N -0.178 114.332 114.554 -0.072 0.000 2.720 83 T HA -0.221 4.123 4.350 -0.011 0.000 0.268 83 T C 2.032 176.665 174.700 -0.111 0.000 1.037 83 T CA 1.660 63.711 62.100 -0.082 0.000 1.144 83 T CB -0.318 68.516 68.868 -0.056 0.000 0.864 83 T HN 0.648 nan 8.240 nan 0.000 0.444 84 Q N 0.756 120.476 119.800 -0.133 0.000 2.197 84 Q HA -0.126 4.207 4.340 -0.011 0.000 0.207 84 Q C 1.847 177.714 176.000 -0.221 0.000 0.984 84 Q CA 1.391 57.093 55.803 -0.167 0.000 0.869 84 Q CB -0.002 28.621 28.738 -0.192 0.000 0.906 84 Q HN 0.416 nan 8.270 nan 0.000 0.426 85 R N -1.364 118.962 120.500 -0.289 0.000 2.359 85 R HA 0.164 4.498 4.340 -0.011 0.000 0.231 85 R C 0.644 176.831 176.300 -0.188 0.000 0.913 85 R CA 0.462 56.388 56.100 -0.291 0.000 1.075 85 R CB 0.637 30.665 30.300 -0.454 0.000 1.087 85 R HN 0.398 nan 8.270 nan 0.000 0.515 86 G N 1.361 110.073 108.800 -0.146 0.000 2.198 86 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.260 86 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.260 86 G C -0.070 174.770 174.900 -0.100 0.000 1.025 86 G CA 0.133 45.170 45.100 -0.106 0.000 0.769 86 G HN 0.180 nan 8.290 nan 0.000 0.507 87 L N -0.516 120.641 121.223 -0.110 0.000 2.313 87 L HA 0.843 5.176 4.340 -0.011 0.000 0.268 87 L C 1.014 177.829 176.870 -0.092 0.000 1.010 87 L CA -0.885 53.897 54.840 -0.096 0.000 0.814 87 L CB 1.685 43.689 42.059 -0.091 0.000 1.304 87 L HN 0.259 nan 8.230 nan 0.000 0.441 88 A N 0.666 123.424 122.820 -0.104 0.000 2.445 88 A HA 0.239 4.552 4.320 -0.011 0.000 0.242 88 A C 1.085 178.585 177.584 -0.140 0.000 1.075 88 A CA -0.080 51.886 52.037 -0.119 0.000 0.777 88 A CB 0.204 19.119 19.000 -0.142 0.000 1.013 88 A HN 0.886 nan 8.150 nan 0.000 0.493 89 R N 0.443 120.865 120.500 -0.130 0.000 2.139 89 R HA -0.154 4.180 4.340 -0.011 0.000 0.243 89 R C 2.143 178.303 176.300 -0.234 0.000 1.145 89 R CA 1.992 58.002 56.100 -0.150 0.000 0.976 89 R CB -0.656 29.585 30.300 -0.097 0.000 0.866 89 R HN 0.966 nan 8.270 nan 0.000 0.449 90 T N -0.663 113.709 114.554 -0.303 0.000 2.929 90 T HA -0.101 4.242 4.350 -0.011 0.000 0.271 90 T C 1.505 175.867 174.700 -0.564 0.000 1.085 90 T CA 0.920 62.642 62.100 -0.629 0.000 1.125 90 T CB -0.061 68.022 68.868 -1.309 0.000 0.874 90 T HN 0.140 nan 8.240 nan 0.000 0.494 91 E N 1.371 121.359 120.200 -0.353 0.000 2.150 91 E HA 0.025 4.368 4.350 -0.011 0.000 0.193 91 E C 2.523 179.056 176.600 -0.111 0.000 0.985 91 E CA 1.103 57.359 56.400 -0.240 0.000 0.814 91 E CB -0.891 28.732 29.700 -0.128 0.000 0.752 91 E HN 0.704 nan 8.360 nan 0.000 0.466 92 G N 1.269 110.030 108.800 -0.065 0.000 2.418 92 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.217 92 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.217 92 G C 1.410 176.212 174.900 -0.164 0.000 1.158 92 G CA 0.634 45.694 45.100 -0.066 0.000 0.771 92 G HN 0.295 nan 8.290 nan 0.000 0.545 93 H N 0.922 119.959 119.070 -0.054 0.000 2.387 93 H HA -0.022 4.527 4.556 -0.012 0.000 0.299 93 H C 2.578 177.940 175.328 0.057 0.000 1.099 93 H CA 1.421 57.493 56.048 0.041 0.000 1.315 93 H CB -0.075 29.739 29.762 0.086 0.000 1.380 93 H HN 0.376 nan 8.280 nan 0.000 0.513 94 K N -0.043 120.337 120.400 -0.033 0.000 2.063 94 K HA -0.117 4.196 4.320 -0.011 0.000 0.208 94 K C 2.131 178.974 176.600 0.405 0.000 1.048 94 K CA 1.195 57.546 56.287 0.107 0.000 0.928 94 K CB 0.028 32.269 32.500 -0.432 0.000 0.713 94 K HN 0.132 nan 8.250 nan 0.000 0.442 95 M N -0.218 119.431 119.600 0.082 0.000 2.296 95 M HA -0.037 4.436 4.480 -0.011 0.000 0.265 95 M C 2.247 178.569 176.300 0.036 0.000 1.064 95 M CA 1.204 56.491 55.300 -0.021 0.000 1.109 95 M CB -1.186 31.127 32.600 -0.478 0.000 1.396 95 M HN 0.256 nan 8.290 nan 0.000 0.430 96 G N 0.066 108.976 108.800 0.183 0.000 2.471 96 G HA2 -0.215 3.739 3.960 -0.011 0.000 0.219 96 G HA3 -0.215 3.739 3.960 -0.011 0.000 0.219 96 G C 1.499 176.680 174.900 0.469 0.000 1.125 96 G CA 0.779 46.103 45.100 0.374 0.000 0.775 96 G HN 0.598 nan 8.290 nan 0.000 0.548 97 E N 0.633 121.123 120.200 0.483 0.000 2.051 97 E HA -0.078 4.265 4.350 -0.011 0.000 0.192 97 E C 2.728 179.512 176.600 0.308 0.000 0.991 97 E CA 1.084 57.727 56.400 0.404 0.000 0.799 97 E CB -0.281 29.673 29.700 0.424 0.000 0.748 97 E HN 0.302 nan 8.360 nan 0.000 0.449 98 A N 0.628 123.597 122.820 0.249 0.000 1.933 98 A HA -0.133 4.180 4.320 -0.011 0.000 0.218 98 A C 2.398 180.094 177.584 0.187 0.000 1.175 98 A CA 1.524 53.681 52.037 0.199 0.000 0.628 98 A CB -0.614 18.379 19.000 -0.011 0.000 0.814 98 A HN 0.243 nan 8.150 nan 0.000 0.444 99 V N -0.503 119.440 119.914 0.048 0.000 2.358 99 V HA -0.221 3.892 4.120 -0.011 0.000 0.246 99 V C 2.540 178.707 176.094 0.121 0.000 1.047 99 V CA 1.824 64.044 62.300 -0.133 0.000 1.035 99 V CB -0.916 30.459 31.823 -0.747 0.000 0.658 99 V HN 0.358 nan 8.190 nan 0.000 0.452 100 V N 0.120 120.271 119.914 0.396 0.000 2.282 100 V HA -0.284 3.829 4.120 -0.011 0.000 0.249 100 V C 2.326 178.610 176.094 0.317 0.000 1.057 100 V CA 2.111 64.696 62.300 0.475 0.000 1.032 100 V CB -0.527 31.559 31.823 0.439 0.000 0.645 100 V HN 0.399 nan 8.190 nan 0.000 0.447 101 I N 0.103 120.852 120.570 0.298 0.000 2.315 101 I HA -0.169 3.994 4.170 -0.011 0.000 0.248 101 I C 2.347 178.634 176.117 0.283 0.000 1.117 101 I CA 1.802 63.242 61.300 0.234 0.000 1.404 101 I CB -1.321 36.804 38.000 0.209 0.000 1.071 101 I HN 0.418 nan 8.210 nan 0.000 0.419 102 D N 1.218 121.882 120.400 0.440 0.000 2.123 102 D HA -0.196 4.437 4.640 -0.011 0.000 0.196 102 D C 2.053 178.464 176.300 0.185 0.000 0.992 102 D CA 1.288 55.508 54.000 0.366 0.000 0.833 102 D CB 0.068 41.023 40.800 0.258 0.000 0.954 102 D HN 0.135 nan 8.370 nan 0.000 0.455 103 I N 0.694 121.367 120.570 0.172 0.000 2.315 103 I HA -0.099 4.065 4.170 -0.011 0.000 0.248 103 I C 2.359 178.583 176.117 0.178 0.000 1.117 103 I CA 0.998 62.400 61.300 0.170 0.000 1.404 103 I CB -0.784 37.393 38.000 0.295 0.000 1.071 103 I HN 0.059 nan 8.210 nan 0.000 0.419 104 A N -0.520 122.408 122.820 0.179 0.000 1.883 104 A HA -0.278 4.035 4.320 -0.011 0.000 0.217 104 A C 2.505 180.166 177.584 0.129 0.000 1.186 104 A CA 2.160 54.278 52.037 0.135 0.000 0.624 104 A CB -1.467 17.590 19.000 0.094 0.000 0.822 104 A HN 0.525 nan 8.150 nan 0.000 0.444 105 C N -1.127 118.256 119.300 0.139 0.000 2.413 105 C HA -0.016 4.438 4.460 -0.011 0.000 0.276 105 C C 2.993 178.110 174.990 0.211 0.000 1.236 105 C CA 0.731 59.845 59.018 0.159 0.000 1.735 105 C CB -1.683 26.162 27.740 0.175 0.000 2.031 105 C HN 0.721 nan 8.230 nan 0.000 0.474 106 G N -0.015 108.911 108.800 0.210 0.000 2.422 106 G HA2 0.045 3.999 3.960 -0.011 0.000 0.218 106 G HA3 0.045 3.999 3.960 -0.011 0.000 0.218 106 G C 1.838 177.025 174.900 0.478 0.000 1.140 106 G CA 0.928 46.237 45.100 0.348 0.000 0.775 106 G HN 0.618 nan 8.290 nan 0.000 0.545 107 A N 0.815 123.804 122.820 0.282 0.000 1.933 107 A HA 0.065 4.378 4.320 -0.011 0.000 0.218 107 A C 2.362 180.051 177.584 0.175 0.000 1.175 107 A CA 1.154 53.332 52.037 0.234 0.000 0.628 107 A CB -0.314 18.786 19.000 0.167 0.000 0.814 107 A HN 0.372 nan 8.150 nan 0.000 0.444 108 I N -0.436 120.223 120.570 0.147 0.000 2.179 108 I HA -0.263 3.900 4.170 -0.011 0.000 0.242 108 I C 2.468 178.644 176.117 0.098 0.000 1.088 108 I CA 1.651 63.008 61.300 0.095 0.000 1.357 108 I CB -0.465 37.580 38.000 0.074 0.000 1.051 108 I HN 0.406 nan 8.210 nan 0.000 0.409 109 E N 0.410 120.705 120.200 0.158 0.000 2.118 109 E HA -0.256 4.087 4.350 -0.011 0.000 0.195 109 E C 2.050 178.652 176.600 0.004 0.000 0.992 109 E CA 1.121 57.584 56.400 0.105 0.000 0.804 109 E CB -0.117 29.710 29.700 0.212 0.000 0.741 109 E HN 0.295 nan 8.360 nan 0.000 0.458 110 L N -0.605 120.646 121.223 0.046 0.000 2.240 110 L HA 0.089 4.422 4.340 -0.011 0.000 0.211 110 L C 1.325 178.185 176.870 -0.017 0.000 1.106 110 L CA 1.706 56.510 54.840 -0.060 0.000 0.793 110 L CB 0.156 42.232 42.059 0.029 0.000 0.927 110 L HN 0.245 nan 8.230 nan 0.000 0.446 111 G N -0.519 108.295 108.800 0.023 0.000 2.134 111 G HA2 -0.235 3.719 3.960 -0.011 0.000 0.209 111 G HA3 -0.235 3.719 3.960 -0.011 0.000 0.209 111 G C 0.335 175.248 174.900 0.022 0.000 0.993 111 G CA 0.068 45.174 45.100 0.010 0.000 0.669 111 G HN 0.286 nan 8.290 nan 0.000 0.519 112 I N 0.595 121.196 120.570 0.051 0.000 2.618 112 I HA 0.106 4.269 4.170 -0.011 0.000 0.284 112 I C 1.564 177.702 176.117 0.035 0.000 1.146 112 I CA -0.065 61.274 61.300 0.066 0.000 1.425 112 I CB 0.840 38.901 38.000 0.101 0.000 1.383 112 I HN -0.078 nan 8.210 nan 0.000 0.562 113 K N 4.638 125.069 120.400 0.051 0.000 2.284 113 K HA 0.080 4.394 4.320 -0.011 0.000 0.198 113 K C -0.669 175.764 176.600 -0.279 0.000 1.048 113 K CA 0.759 57.005 56.287 -0.069 0.000 0.987 113 K CB 0.250 32.768 32.500 0.030 0.000 0.800 113 K HN 0.482 nan 8.250 nan 0.000 0.486 114 W N 0.547 121.820 121.300 -0.046 0.000 2.957 114 W HA 0.416 5.069 4.660 -0.012 0.000 0.336 114 W C -1.107 175.405 176.519 -0.011 0.000 1.087 114 W CA -0.759 56.510 57.345 -0.127 0.000 1.235 114 W CB 1.093 30.330 29.460 -0.371 0.000 1.399 114 W HN -0.262 nan 8.180 nan 0.000 0.480 115 L N 3.193 124.538 121.223 0.204 0.000 2.439 115 L HA 0.710 5.043 4.340 -0.011 0.000 0.270 115 L C -0.692 176.304 176.870 0.210 0.000 0.972 115 L CA -0.307 54.660 54.840 0.211 0.000 0.836 115 L CB 1.901 44.047 42.059 0.144 0.000 1.255 115 L HN 0.237 nan 8.230 nan 0.000 0.404 116 S N 5.770 121.615 115.700 0.240 0.000 2.449 116 S HA 0.747 5.210 4.470 -0.011 0.000 0.310 116 S C -0.740 173.978 174.600 0.197 0.000 1.096 116 S CA -0.491 57.834 58.200 0.209 0.000 1.095 116 S CB 1.090 64.388 63.200 0.162 0.000 1.007 116 S HN 0.510 nan 8.310 nan 0.000 0.474 117 L N 3.219 124.522 121.223 0.133 0.000 2.333 117 L HA 0.415 4.748 4.340 -0.011 0.000 0.280 117 L C -0.691 176.046 176.870 -0.222 0.000 1.004 117 L CA -0.673 54.123 54.840 -0.073 0.000 0.820 117 L CB 1.286 43.303 42.059 -0.069 0.000 1.247 117 L HN 0.733 nan 8.230 nan 0.000 0.416 118 Y N 2.846 122.692 120.300 -0.757 0.000 2.568 118 Y HA 0.149 4.694 4.550 -0.009 0.000 0.338 118 Y C 1.208 176.761 175.900 -0.579 0.000 1.245 118 Y CA -0.727 56.784 58.100 -0.982 0.000 1.667 118 Y CB 1.009 38.529 38.460 -1.566 0.000 1.568 118 Y HN 0.872 nan 8.280 nan 0.000 0.471 119 A N 5.018 127.652 122.820 -0.311 0.000 1.930 119 A HA -0.059 4.254 4.320 -0.011 0.000 0.215 119 A C -0.257 177.227 177.584 -0.168 0.000 1.176 119 A CA 0.918 52.764 52.037 -0.320 0.000 0.632 119 A CB 0.131 18.817 19.000 -0.524 0.000 0.819 119 A HN 0.646 nan 8.150 nan 0.000 0.445 120 F N -0.496 119.264 119.950 -0.316 0.000 2.639 120 F HA 0.428 4.950 4.527 -0.009 0.000 0.326 120 F C -0.103 175.546 175.800 -0.253 0.000 1.150 120 F CA -0.474 57.319 58.000 -0.346 0.000 1.057 120 F CB 1.269 40.093 39.000 -0.294 0.000 1.300 120 F HN 0.071 nan 8.300 nan 0.000 0.486 121 S N 1.933 117.217 115.700 -0.693 0.000 2.687 121 S HA 0.324 4.787 4.470 -0.011 0.000 0.283 121 S C 1.014 175.554 174.600 -0.100 0.000 1.170 121 S CA 0.179 58.235 58.200 -0.239 0.000 1.008 121 S CB 1.491 64.480 63.200 -0.351 0.000 1.026 121 S HN 0.880 nan 8.310 nan 0.000 0.541 122 T N -0.904 113.781 114.554 0.218 0.000 3.025 122 T HA -0.019 4.325 4.350 -0.011 0.000 0.270 122 T C 0.873 175.759 174.700 0.311 0.000 1.126 122 T CA 1.339 63.660 62.100 0.370 0.000 1.105 122 T CB -0.514 68.534 68.868 0.300 0.000 0.884 122 T HN 0.677 nan 8.240 nan 0.000 0.522 123 E N 1.177 121.422 120.200 0.075 0.000 2.447 123 E HA 0.206 4.549 4.350 -0.011 0.000 0.195 123 E C 1.746 178.279 176.600 -0.110 0.000 1.028 123 E CA 0.118 56.541 56.400 0.037 0.000 0.876 123 E CB -0.296 29.412 29.700 0.014 0.000 0.885 123 E HN 0.676 nan 8.360 nan 0.000 0.500 124 N N -0.406 118.020 118.700 -0.458 0.000 2.512 124 N HA -0.102 4.631 4.740 -0.011 0.000 0.183 124 N C 0.557 175.804 175.510 -0.439 0.000 1.073 124 N CA 0.244 52.859 53.050 -0.725 0.000 0.911 124 N CB -0.064 37.456 38.487 -1.612 0.000 0.964 124 N HN 0.267 nan 8.380 nan 0.000 0.447 125 W N 1.489 122.796 121.300 0.012 0.000 2.424 125 W HA -0.082 4.571 4.660 -0.012 0.000 0.264 125 W C 1.738 178.304 176.519 0.077 0.000 1.229 125 W CA 0.340 57.780 57.345 0.159 0.000 1.208 125 W CB -0.020 29.545 29.460 0.174 0.000 1.127 125 W HN -0.004 nan 8.180 nan 0.000 0.588 126 K N 0.179 120.685 120.400 0.175 0.000 2.439 126 K HA -0.012 4.301 4.320 -0.011 0.000 0.197 126 K C 1.006 177.647 176.600 0.067 0.000 1.041 126 K CA 0.441 56.793 56.287 0.109 0.000 0.970 126 K CB -0.037 32.498 32.500 0.059 0.000 0.773 126 K HN 0.105 nan 8.250 nan 0.000 0.479 127 R N 1.015 121.537 120.500 0.037 0.000 2.738 127 R HA 0.074 4.407 4.340 -0.011 0.000 0.275 127 R C 0.473 176.817 176.300 0.074 0.000 1.121 127 R CA -0.114 56.003 56.100 0.028 0.000 1.207 127 R CB 0.416 30.706 30.300 -0.017 0.000 1.141 127 R HN 0.074 nan 8.270 nan 0.000 0.571 128 S N 0.659 116.396 115.700 0.062 0.000 2.566 128 S HA 0.023 4.487 4.470 -0.011 0.000 0.280 128 S C -1.808 172.856 174.600 0.106 0.000 1.343 128 S CA -1.140 57.105 58.200 0.075 0.000 1.036 128 S CB 0.769 64.001 63.200 0.053 0.000 0.866 128 S HN 0.347 nan 8.310 nan 0.000 0.526 129 P HA -0.082 nan 4.420 nan 0.000 0.216 129 P C 1.086 178.472 177.300 0.145 0.000 1.150 129 P CA 1.256 64.448 63.100 0.154 0.000 0.837 129 P CB -0.023 31.762 31.700 0.141 0.000 0.786 130 E N -0.187 120.080 120.200 0.112 0.000 2.085 130 E HA -0.212 4.131 4.350 -0.011 0.000 0.194 130 E C 2.076 178.746 176.600 0.116 0.000 0.994 130 E CA 1.281 57.746 56.400 0.107 0.000 0.801 130 E CB -0.779 28.962 29.700 0.068 0.000 0.743 130 E HN 0.430 nan 8.360 nan 0.000 0.453 131 E N 0.199 120.454 120.200 0.092 0.000 2.072 131 E HA -0.138 4.205 4.350 -0.011 0.000 0.191 131 E C 1.906 178.569 176.600 0.106 0.000 0.985 131 E CA 1.019 57.477 56.400 0.098 0.000 0.801 131 E CB 0.172 29.914 29.700 0.070 0.000 0.750 131 E HN 0.081 nan 8.360 nan 0.000 0.452 132 V N 1.215 121.183 119.914 0.090 0.000 2.295 132 V HA -0.265 3.848 4.120 -0.011 0.000 0.246 132 V C 2.588 178.618 176.094 -0.108 0.000 1.049 132 V CA 2.218 64.536 62.300 0.029 0.000 1.024 132 V CB -0.663 31.236 31.823 0.127 0.000 0.648 132 V HN 0.290 nan 8.190 nan 0.000 0.447 133 R N -0.308 120.214 120.500 0.036 0.000 2.083 133 R HA -0.225 4.109 4.340 -0.011 0.000 0.237 133 R C 2.270 178.507 176.300 -0.104 0.000 1.137 133 R CA 2.165 58.279 56.100 0.024 0.000 0.951 133 R CB -0.559 29.899 30.300 0.263 0.000 0.851 133 R HN 0.442 nan 8.270 nan 0.000 0.434 134 F N 1.205 121.103 119.950 -0.087 0.000 2.065 134 F HA -0.216 4.307 4.527 -0.008 0.000 0.298 134 F C 1.772 177.487 175.800 -0.141 0.000 1.112 134 F CA 1.790 59.738 58.000 -0.086 0.000 1.212 134 F CB -0.282 38.675 39.000 -0.072 0.000 0.975 134 F HN 0.022 nan 8.300 nan 0.000 0.476 135 L N -0.595 120.528 121.223 -0.167 0.000 2.083 135 L HA -0.261 4.072 4.340 -0.011 0.000 0.209 135 L C 2.551 179.135 176.870 -0.476 0.000 1.083 135 L CA 0.846 55.526 54.840 -0.266 0.000 0.752 135 L CB -0.624 41.361 42.059 -0.124 0.000 0.899 135 L HN 0.237 nan 8.230 nan 0.000 0.433 136 M N -0.444 118.693 119.600 -0.772 0.000 2.067 136 M HA -0.106 4.368 4.480 -0.011 0.000 0.260 136 M C 2.421 178.281 176.300 -0.734 0.000 1.069 136 M CA 2.007 56.661 55.300 -1.076 0.000 1.117 136 M CB -1.690 29.606 32.600 -2.173 0.000 1.334 136 M HN 0.316 nan 8.290 nan 0.000 0.407 137 G N -0.944 107.471 108.800 -0.643 0.000 2.408 137 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.217 137 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.217 137 G C 1.439 176.233 174.900 -0.177 0.000 1.150 137 G CA 0.304 45.274 45.100 -0.216 0.000 0.776 137 G HN 0.330 nan 8.290 nan 0.000 0.542 138 F N 2.066 121.702 119.950 -0.522 0.000 2.113 138 F HA -0.015 4.506 4.527 -0.009 0.000 0.297 138 F C 2.448 178.126 175.800 -0.204 0.000 1.103 138 F CA 1.356 59.093 58.000 -0.437 0.000 1.248 138 F CB -0.262 38.289 39.000 -0.748 0.000 0.999 138 F HN 0.075 nan 8.300 nan 0.000 0.475 139 N N 0.301 118.877 118.700 -0.206 0.000 2.166 139 N HA -0.206 4.527 4.740 -0.011 0.000 0.186 139 N C 2.187 177.595 175.510 -0.170 0.000 1.019 139 N CA 1.069 54.028 53.050 -0.151 0.000 0.856 139 N CB -0.444 38.027 38.487 -0.027 0.000 0.993 139 N HN 0.342 nan 8.380 nan 0.000 0.426 140 R N 1.329 121.734 120.500 -0.160 0.000 2.083 140 R HA -0.153 4.180 4.340 -0.011 0.000 0.237 140 R C 0.955 177.170 176.300 -0.141 0.000 1.137 140 R CA 1.792 57.824 56.100 -0.114 0.000 0.951 140 R CB -0.072 30.206 30.300 -0.037 0.000 0.851 140 R HN 0.091 nan 8.270 nan 0.000 0.434 141 D N -0.083 120.219 120.400 -0.163 0.000 2.117 141 D HA -0.098 4.535 4.640 -0.011 0.000 0.198 141 D C 2.034 178.188 176.300 -0.244 0.000 0.982 141 D CA 1.064 54.970 54.000 -0.158 0.000 0.828 141 D CB -0.233 40.509 40.800 -0.096 0.000 0.967 141 D HN 0.082 nan 8.370 nan 0.000 0.464 142 V N 0.798 120.478 119.914 -0.390 0.000 2.287 142 V HA -0.230 3.883 4.120 -0.011 0.000 0.248 142 V C 2.646 178.557 176.094 -0.307 0.000 1.053 142 V CA 1.157 63.219 62.300 -0.396 0.000 1.027 142 V CB -0.477 31.052 31.823 -0.491 0.000 0.646 142 V HN 0.060 nan 8.190 nan 0.000 0.447 143 V N 0.111 119.840 119.914 -0.308 0.000 2.295 143 V HA -0.305 3.808 4.120 -0.011 0.000 0.246 143 V C 2.556 178.523 176.094 -0.211 0.000 1.049 143 V CA 2.558 64.681 62.300 -0.296 0.000 1.024 143 V CB -0.815 30.844 31.823 -0.274 0.000 0.648 143 V HN 0.561 nan 8.190 nan 0.000 0.447 144 R N 0.392 120.790 120.500 -0.170 0.000 2.081 144 R HA -0.190 4.143 4.340 -0.011 0.000 0.235 144 R C 2.488 178.704 176.300 -0.140 0.000 1.131 144 R CA 1.952 57.973 56.100 -0.132 0.000 0.960 144 R CB -0.387 29.853 30.300 -0.099 0.000 0.856 144 R HN 0.437 nan 8.270 nan 0.000 0.436 145 R N -0.418 119.986 120.500 -0.160 0.000 2.148 145 R HA -0.026 4.308 4.340 -0.011 0.000 0.227 145 R C 1.126 177.321 176.300 -0.174 0.000 1.103 145 R CA 1.125 57.132 56.100 -0.155 0.000 0.983 145 R CB 0.203 30.400 30.300 -0.172 0.000 0.874 145 R HN 0.151 nan 8.270 nan 0.000 0.451 146 R N 0.022 120.400 120.500 -0.204 0.000 2.404 146 R HA 0.066 4.399 4.340 -0.011 0.000 0.237 146 R C 1.871 178.023 176.300 -0.247 0.000 0.907 146 R CA 0.321 56.276 56.100 -0.241 0.000 1.063 146 R CB 0.090 30.250 30.300 -0.233 0.000 1.134 146 R HN 0.377 nan 8.270 nan 0.000 0.529 147 R N 0.694 121.071 120.500 -0.206 0.000 2.115 147 R HA -0.010 4.323 4.340 -0.011 0.000 0.230 147 R C 0.592 176.791 176.300 -0.168 0.000 1.111 147 R CA 1.343 57.335 56.100 -0.181 0.000 0.976 147 R CB -0.209 30.002 30.300 -0.149 0.000 0.870 147 R HN -0.048 nan 8.270 nan 0.000 0.445 148 D N 0.931 121.233 120.400 -0.165 0.000 2.117 148 D HA -0.102 4.532 4.640 -0.011 0.000 0.198 148 D C 1.673 177.859 176.300 -0.190 0.000 0.982 148 D CA 1.763 55.675 54.000 -0.147 0.000 0.828 148 D CB -0.302 40.425 40.800 -0.123 0.000 0.967 148 D HN 0.243 nan 8.370 nan 0.000 0.464 149 T N 1.624 116.005 114.554 -0.289 0.000 2.708 149 T HA -0.066 4.278 4.350 -0.011 0.000 0.266 149 T C 2.297 176.782 174.700 -0.358 0.000 1.037 149 T CA 0.520 62.353 62.100 -0.445 0.000 1.146 149 T CB -0.316 68.031 68.868 -0.868 0.000 0.865 149 T HN 0.091 nan 8.240 nan 0.000 0.435 150 L N 0.853 121.892 121.223 -0.306 0.000 2.013 150 L HA -0.182 4.151 4.340 -0.011 0.000 0.212 150 L C 2.728 179.509 176.870 -0.149 0.000 1.073 150 L CA 1.607 56.321 54.840 -0.210 0.000 0.753 150 L CB -0.566 41.384 42.059 -0.181 0.000 0.890 150 L HN 0.240 nan 8.230 nan 0.000 0.432 151 K N 0.700 121.018 120.400 -0.136 0.000 2.044 151 K HA -0.271 4.042 4.320 -0.011 0.000 0.210 151 K C 2.221 178.770 176.600 -0.085 0.000 1.049 151 K CA 1.840 58.068 56.287 -0.099 0.000 0.927 151 K CB -0.052 32.396 32.500 -0.088 0.000 0.713 151 K HN 0.111 nan 8.250 nan 0.000 0.443 152 K N 0.440 120.782 120.400 -0.096 0.000 2.283 152 K HA -0.012 4.301 4.320 -0.011 0.000 0.202 152 K C 1.788 178.361 176.600 -0.045 0.000 1.048 152 K CA 0.599 56.848 56.287 -0.063 0.000 0.948 152 K CB 0.106 32.570 32.500 -0.059 0.000 0.742 152 K HN 0.191 nan 8.250 nan 0.000 0.458 153 L N -0.548 120.635 121.223 -0.066 0.000 2.554 153 L HA 0.079 4.413 4.340 -0.011 0.000 0.226 153 L C 1.032 177.880 176.870 -0.037 0.000 1.137 153 L CA 0.535 55.354 54.840 -0.035 0.000 0.863 153 L CB -0.022 42.010 42.059 -0.044 0.000 0.985 153 L HN 0.436 nan 8.230 nan 0.000 0.451 154 G N 0.351 109.120 108.800 -0.051 0.000 2.147 154 G HA2 -0.239 3.714 3.960 -0.011 0.000 0.244 154 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.244 154 G C 0.150 175.006 174.900 -0.073 0.000 1.005 154 G CA 0.031 45.099 45.100 -0.054 0.000 0.713 154 G HN 0.111 nan 8.290 nan 0.000 0.515 155 V N 0.629 120.495 119.914 -0.081 0.000 2.530 155 V HA 0.424 4.538 4.120 -0.011 0.000 0.282 155 V C 1.067 177.102 176.094 -0.099 0.000 1.048 155 V CA -0.191 62.053 62.300 -0.093 0.000 0.997 155 V CB 1.486 33.258 31.823 -0.086 0.000 0.987 155 V HN 0.471 nan 8.190 nan 0.000 0.477 156 R N 4.962 125.388 120.500 -0.123 0.000 2.215 156 R HA 0.620 4.954 4.340 -0.011 0.000 0.336 156 R C -0.971 175.275 176.300 -0.089 0.000 0.996 156 R CA -0.391 55.642 56.100 -0.112 0.000 0.847 156 R CB 0.773 30.983 30.300 -0.150 0.000 1.127 156 R HN 0.790 nan 8.270 nan 0.000 0.465 157 I N 5.012 125.552 120.570 -0.050 0.000 2.569 157 I HA 0.552 4.715 4.170 -0.011 0.000 0.296 157 I C -1.118 175.021 176.117 0.037 0.000 1.028 157 I CA -0.824 60.471 61.300 -0.009 0.000 1.082 157 I CB 1.038 39.014 38.000 -0.039 0.000 1.264 157 I HN 0.748 nan 8.210 nan 0.000 0.429 158 R N 5.087 125.650 120.500 0.105 0.000 2.692 158 R HA 0.200 4.533 4.340 -0.011 0.000 0.269 158 R C -2.117 174.353 176.300 0.282 0.000 1.030 158 R CA -0.773 55.426 56.100 0.165 0.000 0.882 158 R CB 0.353 30.730 30.300 0.129 0.000 1.250 158 R HN 0.695 nan 8.270 nan 0.000 0.465 159 W N 2.625 124.003 121.300 0.129 0.000 2.216 159 W HA 0.463 5.116 4.660 -0.013 0.000 0.326 159 W C -1.043 175.581 176.519 0.175 0.000 1.319 159 W CA -0.100 57.350 57.345 0.174 0.000 1.213 159 W CB 0.691 30.240 29.460 0.148 0.000 1.171 159 W HN 0.307 nan 8.180 nan 0.000 0.557 160 V N 7.207 126.965 119.914 -0.260 0.000 2.531 160 V HA 0.954 5.067 4.120 -0.011 0.000 0.301 160 V C 0.401 176.165 176.094 -0.550 0.000 1.034 160 V CA -0.153 61.878 62.300 -0.449 0.000 0.865 160 V CB 0.689 32.477 31.823 -0.059 0.000 0.995 160 V HN 1.006 nan 8.190 nan 0.000 0.424 161 G N 2.519 110.841 108.800 -0.796 0.000 2.327 161 G HA2 0.426 4.379 3.960 -0.011 0.000 0.291 161 G HA3 0.426 4.379 3.960 -0.011 0.000 0.291 161 G C -1.245 173.555 174.900 -0.168 0.000 1.290 161 G CA 0.007 44.991 45.100 -0.193 0.000 0.857 161 G HN 0.813 nan 8.290 nan 0.000 0.520 162 S N -1.379 114.495 115.700 0.290 0.000 2.549 162 S HA 0.572 5.036 4.470 -0.011 0.000 0.297 162 S C 1.297 176.213 174.600 0.527 0.000 1.115 162 S CA -0.247 58.132 58.200 0.298 0.000 1.059 162 S CB 1.855 65.165 63.200 0.184 0.000 1.046 162 S HN 0.738 nan 8.310 nan 0.000 0.506 163 R N 1.879 122.625 120.500 0.411 0.000 2.075 163 R HA 0.150 4.484 4.340 -0.011 0.000 0.226 163 R C -1.609 174.810 176.300 0.199 0.000 1.114 163 R CA 0.240 56.548 56.100 0.347 0.000 0.972 163 R CB -1.100 29.365 30.300 0.275 0.000 0.869 163 R HN 0.475 nan 8.270 nan 0.000 0.437 164 P HA -0.006 nan 4.420 nan 0.000 0.264 164 P C -0.442 176.847 177.300 -0.019 0.000 1.193 164 P CA 0.517 63.642 63.100 0.040 0.000 0.763 164 P CB 0.736 32.442 31.700 0.010 0.000 0.810 165 R N -0.837 119.600 120.500 -0.106 0.000 3.789 165 R HA -0.203 4.131 4.340 -0.011 0.000 0.414 165 R C 0.363 176.703 176.300 0.067 0.000 0.593 165 R CA 0.774 56.701 56.100 -0.289 0.000 1.562 165 R CB -2.255 27.414 30.300 -1.052 0.000 2.091 165 R HN 0.437 nan 8.270 nan 0.000 0.382 166 L N 2.360 123.744 121.223 0.269 0.000 2.455 166 L HA 0.143 4.476 4.340 -0.011 0.000 0.272 166 L C -0.032 177.025 176.870 0.312 0.000 1.174 166 L CA -0.113 54.947 54.840 0.367 0.000 0.869 166 L CB 0.091 42.299 42.059 0.248 0.000 1.130 166 L HN 0.050 nan 8.230 nan 0.000 0.474 167 W N 6.018 127.331 121.300 0.021 0.000 2.347 167 W HA 0.109 4.763 4.660 -0.010 0.000 0.333 167 W C 1.558 178.014 176.519 -0.105 0.000 1.383 167 W CA -0.208 57.114 57.345 -0.039 0.000 1.283 167 W CB -0.207 29.223 29.460 -0.050 0.000 1.253 167 W HN 0.660 nan 8.180 nan 0.000 0.563 168 R N 1.637 122.180 120.500 0.073 0.000 2.105 168 R HA -0.199 4.134 4.340 -0.011 0.000 0.239 168 R C 2.385 178.671 176.300 -0.024 0.000 1.135 168 R CA 1.852 57.939 56.100 -0.021 0.000 0.967 168 R CB -0.515 29.759 30.300 -0.043 0.000 0.861 168 R HN 0.598 nan 8.270 nan 0.000 0.442 169 S N 0.377 116.097 115.700 0.034 0.000 2.383 169 S HA -0.132 4.332 4.470 -0.011 0.000 0.229 169 S C 2.105 176.705 174.600 0.001 0.000 1.030 169 S CA 1.526 59.746 58.200 0.035 0.000 1.002 169 S CB -0.568 62.691 63.200 0.099 0.000 0.829 169 S HN 0.086 nan 8.310 nan 0.000 0.467 170 V N 2.069 121.983 119.914 -0.000 0.000 2.379 170 V HA -0.055 4.058 4.120 -0.011 0.000 0.245 170 V C 2.486 178.454 176.094 -0.210 0.000 1.044 170 V CA 1.655 63.895 62.300 -0.100 0.000 1.036 170 V CB -0.752 30.990 31.823 -0.135 0.000 0.664 170 V HN 0.481 nan 8.190 nan 0.000 0.453 171 I N 0.717 121.104 120.570 -0.306 0.000 2.208 171 I HA -0.246 3.917 4.170 -0.011 0.000 0.245 171 I C 2.392 178.386 176.117 -0.205 0.000 1.097 171 I CA 1.537 62.569 61.300 -0.447 0.000 1.363 171 I CB -0.526 37.194 38.000 -0.467 0.000 1.051 171 I HN 0.371 nan 8.210 nan 0.000 0.413 172 N N 0.669 119.293 118.700 -0.126 0.000 2.120 172 N HA -0.165 4.568 4.740 -0.011 0.000 0.188 172 N C 1.747 177.222 175.510 -0.059 0.000 1.024 172 N CA 1.169 54.177 53.050 -0.069 0.000 0.852 172 N CB -0.347 38.110 38.487 -0.051 0.000 1.003 172 N HN 0.349 nan 8.380 nan 0.000 0.424 173 E N 0.804 120.962 120.200 -0.070 0.000 2.077 173 E HA -0.072 4.271 4.350 -0.011 0.000 0.193 173 E C 2.231 178.791 176.600 -0.067 0.000 0.989 173 E CA 0.465 56.822 56.400 -0.071 0.000 0.800 173 E CB -0.318 29.331 29.700 -0.085 0.000 0.746 173 E HN 0.384 nan 8.360 nan 0.000 0.452 174 L N 0.510 121.696 121.223 -0.061 0.000 2.109 174 L HA -0.084 4.249 4.340 -0.011 0.000 0.207 174 L C 2.530 179.421 176.870 0.036 0.000 1.086 174 L CA 0.877 55.716 54.840 -0.003 0.000 0.760 174 L CB -0.434 41.668 42.059 0.073 0.000 0.910 174 L HN 0.048 nan 8.230 nan 0.000 0.437 175 A N -0.271 122.564 122.820 0.024 0.000 1.908 175 A HA -0.168 4.145 4.320 -0.011 0.000 0.218 175 A C 2.315 179.909 177.584 0.017 0.000 1.181 175 A CA 1.919 53.981 52.037 0.043 0.000 0.627 175 A CB -0.827 18.190 19.000 0.029 0.000 0.818 175 A HN 0.195 nan 8.150 nan 0.000 0.445 176 V N -0.218 119.691 119.914 -0.009 0.000 2.343 176 V HA -0.230 3.883 4.120 -0.011 0.000 0.247 176 V C 3.041 179.119 176.094 -0.026 0.000 1.051 176 V CA 1.870 64.158 62.300 -0.020 0.000 1.036 176 V CB -1.252 30.552 31.823 -0.032 0.000 0.654 176 V HN 0.622 nan 8.190 nan 0.000 0.451 177 A N -0.295 122.504 122.820 -0.035 0.000 1.902 177 A HA -0.284 4.029 4.320 -0.011 0.000 0.217 177 A C 2.291 179.861 177.584 -0.024 0.000 1.181 177 A CA 2.052 54.061 52.037 -0.048 0.000 0.623 177 A CB -0.510 18.447 19.000 -0.072 0.000 0.818 177 A HN 0.639 nan 8.150 nan 0.000 0.443 178 E N -0.463 119.742 120.200 0.008 0.000 2.051 178 E HA -0.278 4.065 4.350 -0.011 0.000 0.192 178 E C 1.999 178.605 176.600 0.010 0.000 0.991 178 E CA 1.575 57.990 56.400 0.026 0.000 0.799 178 E CB -0.143 29.597 29.700 0.068 0.000 0.748 178 E HN 0.577 nan 8.360 nan 0.000 0.449 179 E N 0.430 120.635 120.200 0.008 0.000 2.077 179 E HA -0.169 4.174 4.350 -0.011 0.000 0.193 179 E C 2.047 178.640 176.600 -0.011 0.000 0.989 179 E CA 1.541 57.942 56.400 0.002 0.000 0.800 179 E CB -0.186 29.515 29.700 0.002 0.000 0.746 179 E HN 0.330 nan 8.360 nan 0.000 0.452 180 M N -0.364 119.224 119.600 -0.021 0.000 2.213 180 M HA -0.106 4.368 4.480 -0.011 0.000 0.263 180 M C 1.582 177.861 176.300 -0.035 0.000 1.062 180 M CA 2.005 57.286 55.300 -0.031 0.000 1.105 180 M CB -0.115 32.458 32.600 -0.044 0.000 1.385 180 M HN 0.255 nan 8.290 nan 0.000 0.417 181 T N -2.952 111.580 114.554 -0.036 0.000 3.085 181 T HA 0.163 4.506 4.350 -0.011 0.000 0.264 181 T C 1.199 175.875 174.700 -0.040 0.000 1.019 181 T CA -0.422 61.651 62.100 -0.045 0.000 0.910 181 T CB -0.155 68.678 68.868 -0.058 0.000 1.059 181 T HN 0.443 nan 8.240 nan 0.000 0.542 182 K N 1.278 121.663 120.400 -0.026 0.000 2.209 182 K HA 0.034 4.347 4.320 -0.011 0.000 0.204 182 K C 1.746 178.330 176.600 -0.027 0.000 1.048 182 K CA 1.347 57.622 56.287 -0.020 0.000 0.940 182 K CB -0.279 32.218 32.500 -0.006 0.000 0.729 182 K HN 0.217 nan 8.250 nan 0.000 0.451 183 S N 0.594 116.277 115.700 -0.028 0.000 2.575 183 S HA 0.116 4.580 4.470 -0.011 0.000 0.215 183 S C -0.073 174.504 174.600 -0.039 0.000 0.966 183 S CA -0.513 57.670 58.200 -0.028 0.000 0.911 183 S CB -0.137 63.052 63.200 -0.019 0.000 0.780 183 S HN 0.306 nan 8.310 nan 0.000 0.514 184 N N 3.140 121.809 118.700 -0.052 0.000 2.482 184 N HA 0.170 4.903 4.740 -0.011 0.000 0.260 184 N C 0.042 175.499 175.510 -0.088 0.000 1.236 184 N CA 0.213 53.225 53.050 -0.064 0.000 0.938 184 N CB 0.840 39.283 38.487 -0.072 0.000 1.128 184 N HN 0.282 nan 8.380 nan 0.000 0.448 185 D N -1.515 118.833 120.400 -0.088 0.000 2.563 185 D HA 0.066 4.699 4.640 -0.011 0.000 0.256 185 D C 0.665 176.895 176.300 -0.116 0.000 1.400 185 D CA -0.141 53.792 54.000 -0.111 0.000 0.800 185 D CB -0.579 40.176 40.800 -0.074 0.000 1.145 185 D HN 0.156 nan 8.370 nan 0.000 0.501 186 V N 0.498 120.351 119.914 -0.102 0.000 2.323 186 V HA 0.179 4.293 4.120 -0.011 0.000 0.244 186 V C 1.207 177.226 176.094 -0.124 0.000 1.041 186 V CA 1.189 63.438 62.300 -0.085 0.000 1.025 186 V CB -0.093 31.697 31.823 -0.054 0.000 0.656 186 V HN 0.454 nan 8.190 nan 0.000 0.451 187 I N -1.664 118.805 120.570 -0.168 0.000 2.841 187 I HA 0.354 4.517 4.170 -0.011 0.000 0.298 187 I C -1.032 174.895 176.117 -0.316 0.000 1.304 187 I CA -0.228 60.934 61.300 -0.230 0.000 1.019 187 I CB 2.497 40.428 38.000 -0.117 0.000 1.282 187 I HN -0.045 nan 8.210 nan 0.000 0.432 188 T N 7.256 121.495 114.554 -0.524 0.000 2.771 188 T HA 0.574 4.917 4.350 -0.011 0.000 0.281 188 T C -0.339 174.220 174.700 -0.236 0.000 0.982 188 T CA -0.223 61.575 62.100 -0.504 0.000 0.978 188 T CB 0.890 69.133 68.868 -1.041 0.000 0.930 188 T HN 0.270 nan 8.240 nan 0.000 0.447 189 I N 4.035 124.555 120.570 -0.082 0.000 2.330 189 I HA 0.276 4.439 4.170 -0.011 0.000 0.289 189 I C -0.068 176.119 176.117 0.116 0.000 1.001 189 I CA -0.883 60.448 61.300 0.050 0.000 1.193 189 I CB 1.023 39.070 38.000 0.078 0.000 1.345 189 I HN 0.466 nan 8.210 nan 0.000 0.461 190 N N 6.427 125.223 118.700 0.159 0.000 2.415 190 N HA 0.096 4.829 4.740 -0.011 0.000 0.246 190 N C -0.934 174.708 175.510 0.220 0.000 1.078 190 N CA -0.230 52.924 53.050 0.174 0.000 0.942 190 N CB 0.853 39.418 38.487 0.131 0.000 1.140 190 N HN 0.439 nan 8.380 nan 0.000 0.501 191 Y N 2.382 122.763 120.300 0.134 0.000 2.518 191 Y HA 0.196 4.740 4.550 -0.010 0.000 0.344 191 Y C -0.179 175.867 175.900 0.242 0.000 0.982 191 Y CA -0.904 57.292 58.100 0.162 0.000 1.234 191 Y CB 0.361 38.907 38.460 0.144 0.000 1.114 191 Y HN 0.439 nan 8.280 nan 0.000 0.515 192 C N 6.277 125.579 119.300 0.003 0.000 2.246 192 C HA 0.641 5.094 4.460 -0.011 0.000 0.329 192 C C -0.332 174.803 174.990 0.243 0.000 1.221 192 C CA -1.093 58.034 59.018 0.182 0.000 1.697 192 C CB -1.221 26.630 27.740 0.185 0.000 2.312 192 C HN 0.562 nan 8.230 nan 0.000 0.509 193 V N 3.743 123.945 119.914 0.479 0.000 2.577 193 V HA 0.497 4.611 4.120 -0.011 0.000 0.303 193 V C 0.213 176.695 176.094 0.647 0.000 1.042 193 V CA -0.524 62.059 62.300 0.471 0.000 0.872 193 V CB 1.588 33.632 31.823 0.368 0.000 0.998 193 V HN 0.862 nan 8.190 nan 0.000 0.423 194 N N 2.366 121.418 118.700 0.587 0.000 2.740 194 N HA -0.267 4.466 4.740 -0.011 0.000 0.248 194 N C -0.858 174.983 175.510 0.552 0.000 1.062 194 N CA 0.727 54.165 53.050 0.646 0.000 0.704 194 N CB -1.102 37.775 38.487 0.650 0.000 0.968 194 N HN 0.855 nan 8.380 nan 0.000 0.547 195 Y N -0.185 120.376 120.300 0.435 0.000 2.320 195 Y HA 0.599 5.142 4.550 -0.013 0.000 0.334 195 Y C 0.739 176.873 175.900 0.391 0.000 1.055 195 Y CA 0.114 58.437 58.100 0.371 0.000 1.143 195 Y CB 1.208 39.909 38.460 0.401 0.000 1.193 195 Y HN 0.190 nan 8.280 nan 0.000 0.477 196 G N 3.150 111.697 108.800 -0.423 0.000 2.739 196 G HA2 0.410 4.363 3.960 -0.011 0.000 0.291 196 G HA3 0.410 4.363 3.960 -0.011 0.000 0.291 196 G C 0.450 175.058 174.900 -0.486 0.000 1.478 196 G CA -0.269 44.719 45.100 -0.187 0.000 1.062 196 G HN 1.025 nan 8.290 nan 0.000 0.532 197 G N 1.492 110.197 108.800 -0.158 0.000 2.446 197 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.217 197 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.217 197 G C 1.692 176.578 174.900 -0.023 0.000 1.168 197 G CA 0.755 45.841 45.100 -0.024 0.000 0.771 197 G HN 0.614 nan 8.290 nan 0.000 0.551 198 R N -0.315 120.194 120.500 0.015 0.000 2.091 198 R HA -0.065 4.268 4.340 -0.011 0.000 0.238 198 R C 2.849 179.137 176.300 -0.021 0.000 1.136 198 R CA 1.734 57.846 56.100 0.019 0.000 0.959 198 R CB -0.709 29.613 30.300 0.037 0.000 0.856 198 R HN 0.321 nan 8.270 nan 0.000 0.437 199 T N 0.617 115.140 114.554 -0.052 0.000 2.777 199 T HA -0.176 4.167 4.350 -0.011 0.000 0.266 199 T C 1.686 176.329 174.700 -0.096 0.000 1.040 199 T CA 1.434 63.501 62.100 -0.057 0.000 1.141 199 T CB -0.119 68.724 68.868 -0.041 0.000 0.868 199 T HN 0.431 nan 8.240 nan 0.000 0.444 200 E N 0.726 120.821 120.200 -0.174 0.000 2.077 200 E HA -0.120 4.223 4.350 -0.011 0.000 0.193 200 E C 2.109 178.637 176.600 -0.120 0.000 0.989 200 E CA 1.001 57.300 56.400 -0.168 0.000 0.800 200 E CB -0.274 29.288 29.700 -0.231 0.000 0.746 200 E HN 0.489 nan 8.360 nan 0.000 0.452 201 I N 0.815 121.330 120.570 -0.092 0.000 2.226 201 I HA -0.249 3.914 4.170 -0.011 0.000 0.245 201 I C 2.417 178.480 176.117 -0.089 0.000 1.100 201 I CA 1.456 62.697 61.300 -0.099 0.000 1.374 201 I CB -0.292 37.704 38.000 -0.006 0.000 1.057 201 I HN 0.170 nan 8.210 nan 0.000 0.413 202 T N 0.043 114.563 114.554 -0.056 0.000 2.746 202 T HA -0.189 4.154 4.350 -0.011 0.000 0.267 202 T C 1.729 176.397 174.700 -0.054 0.000 1.039 202 T CA 1.411 63.484 62.100 -0.044 0.000 1.142 202 T CB -0.272 68.581 68.868 -0.025 0.000 0.866 202 T HN 0.415 nan 8.240 nan 0.000 0.444 203 E N 1.080 121.246 120.200 -0.058 0.000 2.077 203 E HA -0.073 4.270 4.350 -0.011 0.000 0.193 203 E C 2.548 179.110 176.600 -0.062 0.000 0.989 203 E CA 1.004 57.374 56.400 -0.050 0.000 0.800 203 E CB -0.234 29.438 29.700 -0.046 0.000 0.746 203 E HN 0.486 nan 8.360 nan 0.000 0.452 204 A N 0.759 123.525 122.820 -0.090 0.000 1.902 204 A HA -0.178 4.136 4.320 -0.011 0.000 0.217 204 A C 2.361 179.869 177.584 -0.128 0.000 1.181 204 A CA 1.829 53.806 52.037 -0.099 0.000 0.623 204 A CB -0.822 18.077 19.000 -0.169 0.000 0.818 204 A HN 0.175 nan 8.150 nan 0.000 0.443 205 T N -0.305 114.178 114.554 -0.120 0.000 2.746 205 T HA -0.139 4.204 4.350 -0.011 0.000 0.267 205 T C 2.062 176.700 174.700 -0.103 0.000 1.039 205 T CA 1.600 63.633 62.100 -0.111 0.000 1.142 205 T CB -0.232 68.591 68.868 -0.076 0.000 0.866 205 T HN 0.529 nan 8.240 nan 0.000 0.444 206 R N 0.863 121.316 120.500 -0.077 0.000 2.073 206 R HA -0.057 4.276 4.340 -0.011 0.000 0.234 206 R C 2.628 178.882 176.300 -0.077 0.000 1.134 206 R CA 1.168 57.231 56.100 -0.062 0.000 0.952 206 R CB -0.169 30.108 30.300 -0.038 0.000 0.850 206 R HN 0.366 nan 8.270 nan 0.000 0.433 207 E N 0.709 120.859 120.200 -0.084 0.000 2.077 207 E HA -0.183 4.160 4.350 -0.011 0.000 0.193 207 E C 2.094 178.559 176.600 -0.225 0.000 0.989 207 E CA 1.090 57.438 56.400 -0.086 0.000 0.800 207 E CB -0.141 29.562 29.700 0.005 0.000 0.746 207 E HN 0.390 nan 8.360 nan 0.000 0.452 208 I N 1.156 121.515 120.570 -0.351 0.000 2.179 208 I HA -0.280 3.883 4.170 -0.011 0.000 0.242 208 I C 2.568 178.558 176.117 -0.212 0.000 1.088 208 I CA 1.114 62.160 61.300 -0.423 0.000 1.357 208 I CB -0.375 37.408 38.000 -0.362 0.000 1.051 208 I HN 0.008 nan 8.210 nan 0.000 0.409 209 A N 0.889 123.624 122.820 -0.141 0.000 1.917 209 A HA -0.263 4.050 4.320 -0.011 0.000 0.219 209 A C 2.373 179.915 177.584 -0.069 0.000 1.182 209 A CA 1.888 53.874 52.037 -0.086 0.000 0.633 209 A CB -0.663 18.298 19.000 -0.064 0.000 0.819 209 A HN 0.348 nan 8.150 nan 0.000 0.448 210 R N -0.707 119.753 120.500 -0.068 0.000 2.081 210 R HA -0.092 4.241 4.340 -0.011 0.000 0.235 210 R C 2.144 178.422 176.300 -0.038 0.000 1.131 210 R CA 1.294 57.370 56.100 -0.041 0.000 0.960 210 R CB -0.278 30.005 30.300 -0.028 0.000 0.856 210 R HN 0.495 nan 8.270 nan 0.000 0.436 211 E N 0.440 120.605 120.200 -0.059 0.000 2.077 211 E HA -0.150 4.194 4.350 -0.011 0.000 0.193 211 E C 2.180 178.759 176.600 -0.035 0.000 0.989 211 E CA 1.122 57.499 56.400 -0.038 0.000 0.800 211 E CB -0.276 29.392 29.700 -0.055 0.000 0.746 211 E HN 0.132 nan 8.360 nan 0.000 0.452 212 V N 1.700 121.582 119.914 -0.053 0.000 2.343 212 V HA -0.258 3.855 4.120 -0.011 0.000 0.247 212 V C 2.470 178.549 176.094 -0.025 0.000 1.051 212 V CA 1.824 64.102 62.300 -0.037 0.000 1.036 212 V CB -0.907 30.889 31.823 -0.045 0.000 0.654 212 V HN 0.256 nan 8.190 nan 0.000 0.451 213 A N -0.051 122.754 122.820 -0.026 0.000 1.940 213 A HA -0.100 4.213 4.320 -0.011 0.000 0.219 213 A C 2.238 179.815 177.584 -0.011 0.000 1.176 213 A CA 1.979 54.005 52.037 -0.017 0.000 0.631 213 A CB -0.603 18.386 19.000 -0.018 0.000 0.814 213 A HN 0.617 nan 8.150 nan 0.000 0.446 214 A N -2.054 120.760 122.820 -0.010 0.000 2.238 214 A HA 0.407 4.721 4.320 -0.011 0.000 0.208 214 A C 1.864 179.447 177.584 -0.002 0.000 1.177 214 A CA 1.195 53.229 52.037 -0.004 0.000 0.804 214 A CB -0.907 18.093 19.000 -0.000 0.000 0.823 214 A HN 1.881 nan 8.150 nan 0.000 0.482 215 G N -0.517 108.280 108.800 -0.005 0.000 2.179 215 G HA2 -0.306 3.647 3.960 -0.011 0.000 0.260 215 G HA3 -0.306 3.647 3.960 -0.011 0.000 0.260 215 G C 0.941 175.842 174.900 0.001 0.000 0.977 215 G CA 0.553 45.651 45.100 -0.003 0.000 0.641 215 G HN 0.557 nan 8.290 nan 0.000 0.533 216 R N -1.065 119.437 120.500 0.003 0.000 2.310 216 R HA 0.406 4.739 4.340 -0.011 0.000 0.202 216 R C 0.148 176.456 176.300 0.014 0.000 0.933 216 R CA 0.450 56.556 56.100 0.011 0.000 1.054 216 R CB 0.238 30.550 30.300 0.019 0.000 0.985 216 R HN 0.379 nan 8.270 nan 0.000 0.489 217 L N 0.643 121.868 121.223 0.003 0.000 2.543 217 L HA 0.303 4.636 4.340 -0.011 0.000 0.265 217 L C -1.444 175.422 176.870 -0.006 0.000 0.945 217 L CA -0.877 53.964 54.840 0.001 0.000 0.869 217 L CB 1.792 43.843 42.059 -0.013 0.000 1.294 217 L HN -0.157 nan 8.230 nan 0.000 0.405 218 N N 5.869 124.569 118.700 -0.000 0.000 2.430 218 N HA 0.333 5.066 4.740 -0.011 0.000 0.265 218 N C -2.011 173.496 175.510 -0.005 0.000 1.100 218 N CA -1.762 51.287 53.050 -0.002 0.000 0.961 218 N CB 1.777 40.266 38.487 0.003 0.000 1.075 218 N HN 0.410 nan 8.380 nan 0.000 0.478 219 P HA -0.110 nan 4.420 nan 0.000 0.217 219 P C 0.536 177.834 177.300 -0.002 0.000 1.148 219 P CA 1.121 64.215 63.100 -0.011 0.000 0.828 219 P CB 0.395 32.088 31.700 -0.011 0.000 0.783 220 E N -0.803 119.398 120.200 0.002 0.000 2.347 220 E HA -0.062 4.281 4.350 -0.011 0.000 0.196 220 E C 1.498 178.104 176.600 0.011 0.000 1.008 220 E CA 0.692 57.096 56.400 0.006 0.000 0.852 220 E CB -0.305 29.399 29.700 0.006 0.000 0.783 220 E HN 0.393 nan 8.360 nan 0.000 0.505 221 R N 0.220 120.726 120.500 0.010 0.000 2.359 221 R HA 0.278 4.611 4.340 -0.011 0.000 0.231 221 R C 0.463 176.775 176.300 0.021 0.000 0.913 221 R CA -0.175 55.935 56.100 0.016 0.000 1.075 221 R CB 0.334 30.644 30.300 0.016 0.000 1.087 221 R HN 0.063 nan 8.270 nan 0.000 0.515 222 I N 2.165 122.745 120.570 0.016 0.000 2.533 222 I HA -0.017 4.147 4.170 -0.011 0.000 0.284 222 I C 0.964 177.103 176.117 0.037 0.000 1.109 222 I CA 0.397 61.709 61.300 0.020 0.000 1.412 222 I CB 0.910 38.911 38.000 0.002 0.000 1.396 222 I HN 0.119 nan 8.210 nan 0.000 0.543 223 T N 0.555 115.141 114.554 0.054 0.000 2.773 223 T HA 0.345 4.689 4.350 -0.011 0.000 0.278 223 T C 0.794 175.565 174.700 0.120 0.000 1.011 223 T CA -0.790 61.356 62.100 0.077 0.000 1.014 223 T CB 1.375 70.284 68.868 0.069 0.000 1.293 223 T HN 0.565 nan 8.240 nan 0.000 0.554 224 E N 0.470 120.774 120.200 0.173 0.000 2.118 224 E HA -0.115 4.228 4.350 -0.011 0.000 0.195 224 E C 2.256 179.028 176.600 0.287 0.000 0.992 224 E CA 1.516 58.109 56.400 0.323 0.000 0.804 224 E CB -0.243 29.648 29.700 0.318 0.000 0.741 224 E HN 0.569 nan 8.360 nan 0.000 0.458 225 S N 0.390 116.195 115.700 0.174 0.000 2.399 225 S HA -0.127 4.336 4.470 -0.011 0.000 0.231 225 S C 2.066 176.710 174.600 0.074 0.000 1.022 225 S CA 1.374 59.647 58.200 0.121 0.000 0.983 225 S CB -0.287 62.960 63.200 0.077 0.000 0.803 225 S HN 0.314 nan 8.310 nan 0.000 0.480 226 T N 2.903 117.503 114.554 0.077 0.000 2.746 226 T HA -0.035 4.308 4.350 -0.011 0.000 0.267 226 T C 1.708 176.458 174.700 0.083 0.000 1.039 226 T CA 0.971 63.130 62.100 0.098 0.000 1.142 226 T CB -0.316 68.599 68.868 0.078 0.000 0.866 226 T HN 0.227 nan 8.240 nan 0.000 0.444 227 I N 2.181 122.716 120.570 -0.058 0.000 2.127 227 I HA -0.134 4.029 4.170 -0.011 0.000 0.241 227 I C 2.984 178.876 176.117 -0.375 0.000 1.075 227 I CA 1.081 62.199 61.300 -0.303 0.000 1.334 227 I CB -1.863 35.703 38.000 -0.723 0.000 1.040 227 I HN 0.202 nan 8.210 nan 0.000 0.405 228 A N 0.703 123.339 122.820 -0.306 0.000 1.917 228 A HA -0.245 4.068 4.320 -0.011 0.000 0.219 228 A C 2.468 179.967 177.584 -0.142 0.000 1.182 228 A CA 1.836 53.756 52.037 -0.195 0.000 0.633 228 A CB -0.719 18.334 19.000 0.088 0.000 0.819 228 A HN 0.394 nan 8.150 nan 0.000 0.448 229 R N -1.942 118.494 120.500 -0.106 0.000 2.235 229 R HA -0.063 4.271 4.340 -0.011 0.000 0.213 229 R C 0.968 177.073 176.300 -0.325 0.000 1.059 229 R CA 1.309 57.297 56.100 -0.186 0.000 0.997 229 R CB -0.210 29.975 30.300 -0.193 0.000 0.884 229 R HN 0.754 nan 8.270 nan 0.000 0.462 230 H N -0.943 118.046 119.070 -0.134 0.000 2.594 230 H HA 0.214 4.763 4.556 -0.011 0.000 0.279 230 H C -0.032 175.206 175.328 -0.151 0.000 1.042 230 H CA -0.355 55.617 56.048 -0.125 0.000 1.177 230 H CB 0.436 30.126 29.762 -0.120 0.000 1.524 230 H HN -0.071 nan 8.280 nan 0.000 0.537 231 L N 0.974 122.129 121.223 -0.114 0.000 2.473 231 L HA -0.036 4.298 4.340 -0.011 0.000 0.268 231 L C 2.101 178.918 176.870 -0.087 0.000 1.215 231 L CA 0.341 55.102 54.840 -0.132 0.000 0.823 231 L CB 0.637 42.591 42.059 -0.175 0.000 1.099 231 L HN 0.339 nan 8.230 nan 0.000 0.483 232 Q N 0.968 120.718 119.800 -0.084 0.000 2.077 232 Q HA -0.143 4.191 4.340 -0.011 0.000 0.206 232 Q C 0.148 176.110 176.000 -0.064 0.000 0.989 232 Q CA 1.447 57.201 55.803 -0.082 0.000 0.853 232 Q CB 0.296 28.953 28.738 -0.135 0.000 0.907 232 Q HN 0.396 nan 8.270 nan 0.000 0.418 233 R N 0.579 121.045 120.500 -0.056 0.000 2.505 233 R HA 0.229 4.562 4.340 -0.011 0.000 0.284 233 R C -2.122 174.154 176.300 -0.040 0.000 1.324 233 R CA -1.825 54.259 56.100 -0.027 0.000 1.432 233 R CB 1.031 31.331 30.300 0.000 0.000 1.107 233 R HN 0.278 nan 8.270 nan 0.000 0.587 234 P HA -0.108 nan 4.420 nan 0.000 0.230 234 P C 0.471 177.730 177.300 -0.067 0.000 1.158 234 P CA 0.867 63.923 63.100 -0.073 0.000 0.769 234 P CB 0.313 31.957 31.700 -0.094 0.000 0.807 235 D N -0.386 119.990 120.400 -0.040 0.000 2.355 235 D HA -0.055 4.578 4.640 -0.011 0.000 0.218 235 D C 0.765 176.913 176.300 -0.254 0.000 1.004 235 D CA -0.116 53.858 54.000 -0.043 0.000 0.880 235 D CB -0.885 39.978 40.800 0.105 0.000 0.911 235 D HN 0.204 nan 8.370 nan 0.000 0.528 236 I N 2.793 123.194 120.570 -0.281 0.000 2.587 236 I HA 0.076 4.239 4.170 -0.011 0.000 0.284 236 I C -1.723 174.067 176.117 -0.545 0.000 1.134 236 I CA -1.462 59.494 61.300 -0.574 0.000 1.410 236 I CB 0.405 38.255 38.000 -0.249 0.000 1.392 236 I HN -0.108 nan 8.210 nan 0.000 0.545 237 P HA 0.135 nan 4.420 nan 0.000 0.276 237 P C -0.827 176.403 177.300 -0.116 0.000 1.261 237 P CA -0.528 62.297 63.100 -0.458 0.000 0.800 237 P CB 0.498 31.826 31.700 -0.619 0.000 1.066 238 D N -0.458 119.904 120.400 -0.063 0.000 2.506 238 D HA 0.016 4.650 4.640 -0.011 0.000 0.234 238 D C 0.004 176.272 176.300 -0.055 0.000 1.143 238 D CA 0.295 54.278 54.000 -0.028 0.000 0.871 238 D CB 0.145 40.929 40.800 -0.027 0.000 1.190 238 D HN -0.025 nan 8.370 nan 0.000 0.459 239 V N 3.526 123.294 119.914 -0.243 0.000 2.508 239 V HA -0.022 4.091 4.120 -0.011 0.000 0.281 239 V C 1.212 177.148 176.094 -0.263 0.000 1.041 239 V CA 0.082 62.071 62.300 -0.519 0.000 1.016 239 V CB 1.156 32.641 31.823 -0.562 0.000 0.984 239 V HN 0.459 nan 8.190 nan 0.000 0.478 240 D N 2.969 123.224 120.400 -0.241 0.000 2.197 240 D HA 0.092 4.725 4.640 -0.011 0.000 0.212 240 D C 0.270 176.413 176.300 -0.261 0.000 0.963 240 D CA 0.823 54.715 54.000 -0.180 0.000 0.864 240 D CB 0.484 41.162 40.800 -0.204 0.000 1.009 240 D HN 0.338 nan 8.370 nan 0.000 0.479 241 L N 0.270 121.274 121.223 -0.365 0.000 2.376 241 L HA 0.407 4.740 4.340 -0.011 0.000 0.275 241 L C -1.691 175.048 176.870 -0.219 0.000 0.987 241 L CA -0.790 53.858 54.840 -0.320 0.000 0.828 241 L CB 1.793 43.570 42.059 -0.470 0.000 1.249 241 L HN -0.211 nan 8.230 nan 0.000 0.409 242 F N 6.073 125.804 119.950 -0.365 0.000 2.375 242 F HA 0.625 5.144 4.527 -0.013 0.000 0.361 242 F C -1.143 174.572 175.800 -0.142 0.000 1.117 242 F CA -0.600 57.216 58.000 -0.307 0.000 1.037 242 F CB 0.870 39.500 39.000 -0.616 0.000 1.192 242 F HN 0.347 nan 8.300 nan 0.000 0.452 243 L N 6.434 127.656 121.223 -0.001 0.000 2.325 243 L HA 0.634 4.967 4.340 -0.011 0.000 0.278 243 L C -0.493 176.472 176.870 0.159 0.000 1.023 243 L CA -0.925 53.976 54.840 0.103 0.000 0.811 243 L CB 2.047 44.139 42.059 0.055 0.000 1.249 243 L HN 0.592 nan 8.230 nan 0.000 0.431 244 R N 0.840 121.530 120.500 0.316 0.000 2.604 244 R HA 0.535 4.869 4.340 -0.011 0.000 0.281 244 R C -0.666 175.791 176.300 0.261 0.000 1.020 244 R CA -0.399 55.880 56.100 0.300 0.000 0.899 244 R CB 2.112 32.724 30.300 0.521 0.000 1.205 244 R HN 0.793 nan 8.270 nan 0.000 0.450 245 T N 0.013 114.650 114.554 0.138 0.000 2.884 245 T HA 0.313 4.656 4.350 -0.011 0.000 0.277 245 T C 0.602 175.394 174.700 0.154 0.000 0.976 245 T CA 0.205 62.407 62.100 0.168 0.000 0.956 245 T CB 1.364 70.327 68.868 0.159 0.000 1.113 245 T HN 1.205 nan 8.240 nan 0.000 0.554 246 S N -1.564 114.234 115.700 0.163 0.000 2.857 246 S HA -0.119 4.344 4.470 -0.011 0.000 0.268 246 S C 1.712 176.365 174.600 0.089 0.000 1.297 246 S CA 1.332 59.606 58.200 0.123 0.000 1.280 246 S CB -2.337 60.919 63.200 0.094 0.000 1.562 246 S HN 2.920 nan 8.310 nan 0.000 0.661 247 G N -0.013 108.848 108.800 0.101 0.000 2.176 247 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.253 247 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.253 247 G C -0.340 174.539 174.900 -0.035 0.000 0.979 247 G CA 0.408 45.541 45.100 0.055 0.000 0.641 247 G HN 0.923 nan 8.290 nan 0.000 0.530 248 E N 0.691 120.867 120.200 -0.040 0.000 2.313 248 E HA 0.349 4.693 4.350 -0.011 0.000 0.276 248 E C 0.405 176.793 176.600 -0.353 0.000 1.031 248 E CA 0.071 56.394 56.400 -0.129 0.000 0.857 248 E CB 0.739 30.409 29.700 -0.049 0.000 1.040 248 E HN 0.600 nan 8.360 nan 0.000 0.408 249 Q N 3.298 122.765 119.800 -0.554 0.000 2.644 249 Q HA 0.315 4.648 4.340 -0.011 0.000 0.245 249 Q C -0.359 175.292 176.000 -0.581 0.000 1.064 249 Q CA -0.317 54.785 55.803 -1.168 0.000 0.860 249 Q CB 0.754 28.792 28.738 -1.168 0.000 1.145 249 Q HN 0.395 nan 8.270 nan 0.000 0.515 250 R N -1.507 118.809 120.500 -0.306 0.000 2.690 250 R HA 0.366 4.699 4.340 -0.011 0.000 0.269 250 R C 0.093 176.409 176.300 0.026 0.000 1.037 250 R CA -0.616 55.403 56.100 -0.136 0.000 0.877 250 R CB 0.326 30.577 30.300 -0.083 0.000 1.255 250 R HN 0.243 nan 8.270 nan 0.000 0.467 251 S N -0.434 115.243 115.700 -0.037 0.000 2.503 251 S HA 0.033 4.497 4.470 -0.011 0.000 0.215 251 S C 0.310 175.107 174.600 0.329 0.000 1.003 251 S CA 0.336 58.566 58.200 0.050 0.000 0.910 251 S CB -0.082 62.991 63.200 -0.211 0.000 0.790 251 S HN 0.674 nan 8.310 nan 0.000 0.514 252 S N 2.219 118.047 115.700 0.213 0.000 3.614 252 S HA -0.208 4.255 4.470 -0.011 0.000 0.360 252 S C 0.472 175.294 174.600 0.370 0.000 1.023 252 S CA 0.798 59.155 58.200 0.261 0.000 1.114 252 S CB -2.290 61.078 63.200 0.281 0.000 0.907 252 S HN 0.896 nan 8.310 nan 0.000 0.470 253 N N -1.442 117.431 118.700 0.288 0.000 2.800 253 N HA -0.206 4.528 4.740 -0.011 0.000 0.250 253 N C -0.557 175.200 175.510 0.410 0.000 1.078 253 N CA 1.214 54.441 53.050 0.294 0.000 0.804 253 N CB -1.521 37.126 38.487 0.267 0.000 1.135 253 N HN 0.585 nan 8.380 nan 0.000 0.565 254 F N 1.781 121.818 119.950 0.144 0.000 2.404 254 F HA 0.446 4.967 4.527 -0.009 0.000 0.345 254 F C 0.990 176.821 175.800 0.052 0.000 1.110 254 F CA -0.503 57.390 58.000 -0.178 0.000 1.130 254 F CB 0.373 39.046 39.000 -0.546 0.000 1.129 254 F HN 0.136 nan 8.300 nan 0.000 0.500 255 M N 6.670 125.914 119.600 -0.594 0.000 2.212 255 M HA -0.276 4.197 4.480 -0.011 0.000 0.193 255 M C 0.719 177.011 176.300 -0.014 0.000 0.493 255 M CA 0.326 55.377 55.300 -0.415 0.000 0.427 255 M CB -2.008 30.147 32.600 -0.741 0.000 1.120 255 M HN 0.784 nan 8.290 nan 0.000 0.929 256 L N 0.452 121.769 121.223 0.157 0.000 1.994 256 L HA -0.116 4.218 4.340 -0.011 0.000 0.208 256 L C 1.984 178.925 176.870 0.119 0.000 1.071 256 L CA 2.511 57.432 54.840 0.136 0.000 0.745 256 L CB -0.585 41.570 42.059 0.161 0.000 0.892 256 L HN 0.761 nan 8.230 nan 0.000 0.431 257 W N 0.182 121.475 121.300 -0.012 0.000 2.355 257 W HA -0.242 4.411 4.660 -0.012 0.000 0.309 257 W C 2.146 178.636 176.519 -0.049 0.000 1.206 257 W CA 1.738 59.066 57.345 -0.030 0.000 1.284 257 W CB -0.133 29.318 29.460 -0.014 0.000 1.145 257 W HN 0.317 nan 8.180 nan 0.000 0.502 258 Q N 0.280 120.174 119.800 0.156 0.000 2.297 258 Q HA 0.020 4.353 4.340 -0.011 0.000 0.204 258 Q C 1.922 177.866 176.000 -0.094 0.000 0.962 258 Q CA 1.691 57.520 55.803 0.043 0.000 0.879 258 Q CB -0.566 28.187 28.738 0.025 0.000 0.947 258 Q HN 0.208 nan 8.270 nan 0.000 0.462 259 A N -0.131 122.619 122.820 -0.117 0.000 2.423 259 A HA 0.529 4.842 4.320 -0.011 0.000 0.246 259 A C 1.799 179.275 177.584 -0.180 0.000 1.278 259 A CA 0.463 52.416 52.037 -0.140 0.000 0.903 259 A CB -0.275 18.696 19.000 -0.050 0.000 0.997 259 A HN 0.267 nan 8.150 nan 0.000 0.510 260 A N -0.571 122.087 122.820 -0.269 0.000 1.958 260 A HA -0.159 4.154 4.320 -0.011 0.000 0.221 260 A C 1.477 178.724 177.584 -0.562 0.000 1.178 260 A CA 1.718 53.467 52.037 -0.481 0.000 0.642 260 A CB -0.608 17.933 19.000 -0.765 0.000 0.816 260 A HN 0.620 nan 8.150 nan 0.000 0.453 261 Y N -1.053 119.162 120.300 -0.142 0.000 2.584 261 Y HA 0.567 5.111 4.550 -0.010 0.000 0.254 261 Y C 1.223 177.057 175.900 -0.110 0.000 1.177 261 Y CA -0.607 57.428 58.100 -0.109 0.000 1.216 261 Y CB -0.373 38.019 38.460 -0.113 0.000 1.172 261 Y HN 0.326 nan 8.280 nan 0.000 0.529 262 A N 0.940 123.711 122.820 -0.082 0.000 2.425 262 A HA 0.137 4.450 4.320 -0.011 0.000 0.242 262 A C 0.305 177.770 177.584 -0.198 0.000 1.077 262 A CA -0.348 51.577 52.037 -0.187 0.000 0.781 262 A CB 0.181 18.964 19.000 -0.361 0.000 1.020 262 A HN 0.420 nan 8.150 nan 0.000 0.494 263 E N 0.557 120.692 120.200 -0.108 0.000 2.283 263 E HA 0.387 4.730 4.350 -0.011 0.000 0.278 263 E C -1.546 174.927 176.600 -0.211 0.000 1.027 263 E CA -0.213 56.163 56.400 -0.040 0.000 0.843 263 E CB 0.441 30.231 29.700 0.150 0.000 1.062 263 E HN 0.565 nan 8.360 nan 0.000 0.401 264 Y N 3.606 123.841 120.300 -0.109 0.000 2.330 264 Y HA 0.396 4.940 4.550 -0.010 0.000 0.336 264 Y C 0.064 175.721 175.900 -0.405 0.000 1.036 264 Y CA -0.534 57.373 58.100 -0.322 0.000 1.125 264 Y CB 1.118 39.226 38.460 -0.588 0.000 1.194 264 Y HN 0.372 nan 8.280 nan 0.000 0.469 265 I N 4.444 124.873 120.570 -0.235 0.000 2.436 265 I HA 0.300 4.464 4.170 -0.011 0.000 0.289 265 I C -1.352 174.666 176.117 -0.165 0.000 1.010 265 I CA -0.704 60.494 61.300 -0.170 0.000 1.098 265 I CB 1.252 39.271 38.000 0.033 0.000 1.266 265 I HN 0.364 nan 8.210 nan 0.000 0.434 266 F N 4.443 124.515 119.950 0.203 0.000 2.411 266 F HA 0.472 4.995 4.527 -0.007 0.000 0.352 266 F C 0.261 176.160 175.800 0.164 0.000 1.123 266 F CA -0.632 57.476 58.000 0.181 0.000 1.044 266 F CB 1.261 40.343 39.000 0.136 0.000 1.135 266 F HN 0.355 nan 8.300 nan 0.000 0.461 267 Q N 2.311 122.324 119.800 0.356 0.000 2.282 267 Q HA 0.248 4.582 4.340 -0.011 0.000 0.260 267 Q C -0.012 176.141 176.000 0.255 0.000 0.964 267 Q CA -0.727 55.251 55.803 0.290 0.000 0.880 267 Q CB 2.104 31.049 28.738 0.345 0.000 1.286 267 Q HN 0.504 nan 8.270 nan 0.000 0.445 268 D N 1.269 121.791 120.400 0.204 0.000 2.224 268 D HA -0.087 4.546 4.640 -0.011 0.000 0.205 268 D C 0.204 176.606 176.300 0.169 0.000 0.965 268 D CA 0.938 55.035 54.000 0.161 0.000 0.852 268 D CB 0.312 41.186 40.800 0.123 0.000 0.947 268 D HN 0.450 nan 8.370 nan 0.000 0.494 269 K N 0.989 121.510 120.400 0.202 0.000 2.219 269 K HA 0.177 4.490 4.320 -0.011 0.000 0.258 269 K C 0.149 176.895 176.600 0.242 0.000 1.008 269 K CA -0.354 56.057 56.287 0.207 0.000 0.928 269 K CB 1.116 33.733 32.500 0.196 0.000 0.983 269 K HN -0.060 nan 8.250 nan 0.000 0.484 270 L N 2.115 123.476 121.223 0.231 0.000 2.395 270 L HA 0.081 4.414 4.340 -0.011 0.000 0.269 270 L C 1.707 178.718 176.870 0.235 0.000 1.133 270 L CA -0.818 54.166 54.840 0.240 0.000 0.812 270 L CB 0.532 42.767 42.059 0.293 0.000 1.125 270 L HN 0.833 nan 8.230 nan 0.000 0.452 271 W N 3.574 124.875 121.300 0.001 0.000 2.321 271 W HA -0.118 4.534 4.660 -0.014 0.000 0.306 271 W C -0.890 175.583 176.519 -0.076 0.000 1.217 271 W CA 1.364 58.677 57.345 -0.053 0.000 1.257 271 W CB -0.808 28.594 29.460 -0.097 0.000 1.145 271 W HN 0.471 nan 8.180 nan 0.000 0.509 272 P HA -0.101 nan 4.420 nan 0.000 0.225 272 P C 0.627 177.648 177.300 -0.465 0.000 1.148 272 P CA 1.653 64.352 63.100 -0.670 0.000 0.779 272 P CB -0.284 30.513 31.700 -1.504 0.000 0.780 273 D N -2.977 117.319 120.400 -0.173 0.000 2.339 273 D HA 0.005 4.638 4.640 -0.011 0.000 0.217 273 D C 0.310 176.584 176.300 -0.043 0.000 1.050 273 D CA 0.064 54.061 54.000 -0.004 0.000 0.856 273 D CB -0.168 40.725 40.800 0.154 0.000 0.922 273 D HN 0.208 nan 8.370 nan 0.000 0.518 274 Y N 2.065 122.194 120.300 -0.286 0.000 2.301 274 Y HA 0.253 4.797 4.550 -0.011 0.000 0.328 274 Y C 0.161 175.838 175.900 -0.372 0.000 1.242 274 Y CA -0.211 57.699 58.100 -0.317 0.000 1.323 274 Y CB 0.703 38.891 38.460 -0.453 0.000 1.266 274 Y HN -0.086 nan 8.280 nan 0.000 0.527 275 D N 1.139 121.176 120.400 -0.606 0.000 2.643 275 D HA 0.210 4.843 4.640 -0.011 0.000 0.283 275 D C 0.171 176.073 176.300 -0.664 0.000 1.242 275 D CA -0.864 52.844 54.000 -0.486 0.000 0.863 275 D CB 0.653 41.222 40.800 -0.385 0.000 1.382 275 D HN 0.481 nan 8.370 nan 0.000 0.444 276 R N 0.250 120.358 120.500 -0.653 0.000 2.159 276 R HA -0.066 4.267 4.340 -0.011 0.000 0.237 276 R C 1.387 176.911 176.300 -1.293 0.000 1.131 276 R CA 0.913 56.506 56.100 -0.845 0.000 0.982 276 R CB -0.371 29.440 30.300 -0.814 0.000 0.868 276 R HN 0.348 nan 8.270 nan 0.000 0.453 277 R N 0.852 120.686 120.500 -1.110 0.000 2.120 277 R HA -0.083 4.251 4.340 -0.011 0.000 0.234 277 R C 1.583 177.644 176.300 -0.398 0.000 1.123 277 R CA 1.688 57.380 56.100 -0.681 0.000 0.975 277 R CB -0.224 29.825 30.300 -0.418 0.000 0.866 277 R HN 0.418 nan 8.270 nan 0.000 0.446 278 D N 0.863 120.922 120.400 -0.570 0.000 2.117 278 D HA -0.140 4.493 4.640 -0.011 0.000 0.198 278 D C 1.932 178.083 176.300 -0.249 0.000 0.982 278 D CA 0.799 54.482 54.000 -0.528 0.000 0.828 278 D CB -0.151 39.942 40.800 -1.178 0.000 0.967 278 D HN 0.088 nan 8.370 nan 0.000 0.464 279 L N 0.574 121.656 121.223 -0.234 0.000 2.012 279 L HA -0.155 4.179 4.340 -0.011 0.000 0.210 279 L C 2.069 179.051 176.870 0.186 0.000 1.073 279 L CA 1.577 56.479 54.840 0.104 0.000 0.748 279 L CB -0.710 41.410 42.059 0.102 0.000 0.891 279 L HN 0.030 nan 8.230 nan 0.000 0.431 280 W N 0.072 121.380 121.300 0.014 0.000 2.358 280 W HA -0.079 4.576 4.660 -0.010 0.000 0.303 280 W C 2.720 179.256 176.519 0.029 0.000 1.208 280 W CA 1.359 58.716 57.345 0.020 0.000 1.274 280 W CB -1.613 27.845 29.460 -0.003 0.000 1.138 280 W HN 0.399 nan 8.180 nan 0.000 0.515 281 A N 0.555 123.514 122.820 0.232 0.000 1.902 281 A HA -0.025 4.288 4.320 -0.011 0.000 0.217 281 A C 2.272 179.947 177.584 0.151 0.000 1.181 281 A CA 2.832 54.961 52.037 0.154 0.000 0.623 281 A CB -1.109 17.943 19.000 0.086 0.000 0.818 281 A HN 0.134 nan 8.150 nan 0.000 0.443 282 A N -1.068 121.849 122.820 0.162 0.000 1.898 282 A HA -0.149 4.164 4.320 -0.011 0.000 0.216 282 A C 2.292 179.983 177.584 0.179 0.000 1.181 282 A CA 1.645 53.782 52.037 0.167 0.000 0.620 282 A CB -1.233 17.876 19.000 0.181 0.000 0.819 282 A HN 0.602 nan 8.150 nan 0.000 0.442 283 C N -0.664 118.748 119.300 0.187 0.000 2.440 283 C HA -0.064 4.389 4.460 -0.011 0.000 0.278 283 C C 2.613 177.723 174.990 0.201 0.000 1.295 283 C CA 1.031 60.160 59.018 0.184 0.000 1.738 283 C CB -1.246 26.598 27.740 0.173 0.000 1.987 283 C HN 0.660 nan 8.230 nan 0.000 0.492 284 E N 0.551 120.850 120.200 0.165 0.000 2.051 284 E HA -0.250 4.094 4.350 -0.011 0.000 0.192 284 E C 2.169 178.839 176.600 0.116 0.000 0.991 284 E CA 1.205 57.678 56.400 0.123 0.000 0.799 284 E CB -0.252 29.512 29.700 0.106 0.000 0.748 284 E HN 0.686 nan 8.360 nan 0.000 0.449 285 E N 0.152 120.430 120.200 0.129 0.000 2.058 285 E HA -0.252 4.092 4.350 -0.011 0.000 0.194 285 E C 2.018 178.685 176.600 0.112 0.000 0.997 285 E CA 1.155 57.620 56.400 0.109 0.000 0.801 285 E CB -0.206 29.564 29.700 0.115 0.000 0.746 285 E HN 0.288 nan 8.360 nan 0.000 0.450 286 Y N 0.641 120.964 120.300 0.037 0.000 2.128 286 Y HA -0.260 4.283 4.550 -0.011 0.000 0.284 286 Y C 2.068 177.977 175.900 0.015 0.000 1.154 286 Y CA 2.131 60.245 58.100 0.023 0.000 1.149 286 Y CB -0.517 37.957 38.460 0.023 0.000 0.976 286 Y HN 0.141 nan 8.280 nan 0.000 0.505 287 A N -1.001 121.889 122.820 0.115 0.000 1.930 287 A HA -0.128 4.186 4.320 -0.011 0.000 0.217 287 A C 2.359 179.908 177.584 -0.059 0.000 1.175 287 A CA 1.790 53.836 52.037 0.016 0.000 0.627 287 A CB -0.989 18.066 19.000 0.092 0.000 0.815 287 A HN 0.489 nan 8.150 nan 0.000 0.443 288 S N -0.945 114.741 115.700 -0.023 0.000 2.428 288 S HA -0.007 4.457 4.470 -0.011 0.000 0.230 288 S C 1.197 175.768 174.600 -0.048 0.000 1.014 288 S CA 0.078 58.266 58.200 -0.020 0.000 0.957 288 S CB -0.204 63.002 63.200 0.010 0.000 0.784 288 S HN 0.583 nan 8.310 nan 0.000 0.499 289 R N 3.277 123.727 120.500 -0.084 0.000 2.484 289 R HA 0.035 4.368 4.340 -0.011 0.000 0.293 289 R C -0.059 176.181 176.300 -0.099 0.000 1.023 289 R CA 0.076 56.124 56.100 -0.086 0.000 1.037 289 R CB 0.243 30.476 30.300 -0.113 0.000 0.951 289 R HN 0.269 nan 8.270 nan 0.000 0.418 290 T N 3.254 117.773 114.554 -0.059 0.000 2.800 290 T HA -0.007 4.336 4.350 -0.011 0.000 0.283 290 T C 0.285 174.946 174.700 -0.066 0.000 0.999 290 T CA -0.277 61.794 62.100 -0.049 0.000 1.176 290 T CB 0.303 69.158 68.868 -0.022 0.000 0.973 290 T HN 0.420 nan 8.240 nan 0.000 0.519 291 R N 3.334 123.788 120.500 -0.077 0.000 2.316 291 R HA 0.251 4.584 4.340 -0.011 0.000 0.314 291 R C 0.772 177.050 176.300 -0.036 0.000 1.069 291 R CA -0.394 55.654 56.100 -0.087 0.000 0.959 291 R CB 0.661 30.898 30.300 -0.105 0.000 0.987 291 R HN 0.703 nan 8.270 nan 0.000 0.446 292 R N 1.850 122.337 120.500 -0.020 0.000 2.679 292 R HA 0.059 4.392 4.340 -0.011 0.000 0.269 292 R C 0.001 176.337 176.300 0.059 0.000 1.076 292 R CA -0.419 55.703 56.100 0.037 0.000 1.160 292 R CB 0.414 30.741 30.300 0.046 0.000 1.054 292 R HN 0.439 nan 8.270 nan 0.000 0.507 293 F N 2.112 122.046 119.950 -0.026 0.000 2.635 293 F HA 0.048 4.568 4.527 -0.011 0.000 0.379 293 F C 1.314 177.096 175.800 -0.030 0.000 1.094 293 F CA 2.003 59.987 58.000 -0.026 0.000 1.300 293 F CB 0.432 39.420 39.000 -0.020 0.000 1.035 293 F HN 0.815 nan 8.300 nan 0.000 0.581 294 G N 2.920 111.149 108.800 -0.953 0.000 2.184 294 G HA2 -0.342 3.611 3.960 -0.011 0.000 0.264 294 G HA3 -0.342 3.611 3.960 -0.011 0.000 0.264 294 G C 0.602 175.296 174.900 -0.343 0.000 0.975 294 G CA 1.017 45.688 45.100 -0.716 0.000 0.642 294 G HN 1.288 nan 8.290 nan 0.000 0.536 295 S N -0.695 114.863 115.700 -0.236 0.000 3.446 295 S HA 0.931 5.394 4.470 -0.011 0.000 0.177 295 S C 0.687 175.200 174.600 -0.144 0.000 0.834 295 S CA 1.161 59.269 58.200 -0.153 0.000 1.201 295 S CB 1.073 64.223 63.200 -0.083 0.000 0.765 295 S HN 2.302 nan 8.310 nan 0.000 0.761 296 A N 0.000 122.756 122.820 -0.106 0.000 2.254 296 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 296 A CA 0.000 nan 52.037 nan 0.000 0.836 296 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486