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 1a82_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKRYFVTGTD TEVGKTVASC ALLQAAKAAG YRTAGYKPVA SGSEKTPEGL DATA SEQUENCE RNSDALALQR NSSLQLDYAT VNPYTFAEPT SPHIISAQEG RPIESLVMSA DATA SEQUENCE GLRALEQQAD WVLVEGAGGW FTPLSDTFTF ADWVTQEQLP VILVVGVKLG DATA SEQUENCE CINHAMLTAQ VIQHAGLTLA GWVANDVTPP GKRHAEYMTT LTRMIPAPLL DATA SEQUENCE GEIPWLAENP ENAATGKYIN LALL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.541 174.600 -0.098 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 K N 0.841 121.163 120.400 -0.130 0.000 2.350 2 K HA 0.544 4.868 4.320 0.007 0.000 0.279 2 K C -0.468 175.765 176.600 -0.612 0.000 1.027 2 K CA -0.217 55.837 56.287 -0.388 0.000 0.969 2 K CB 0.445 32.731 32.500 -0.356 0.000 0.954 2 K HN 0.626 nan 8.250 nan 0.000 0.474 3 R N 1.929 121.917 120.500 -0.853 0.000 2.626 3 R HA 0.451 4.795 4.340 0.007 0.000 0.274 3 R C -1.459 174.242 176.300 -0.999 0.000 1.031 3 R CA -0.847 54.829 56.100 -0.707 0.000 0.898 3 R CB 0.834 30.930 30.300 -0.341 0.000 1.222 3 R HN 0.424 nan 8.270 nan 0.000 0.455 4 Y N 1.009 121.153 120.300 -0.260 0.000 2.504 4 Y HA 0.475 5.029 4.550 0.007 0.000 0.344 4 Y C -1.116 174.810 175.900 0.044 0.000 1.023 4 Y CA -1.117 56.908 58.100 -0.124 0.000 1.020 4 Y CB 2.034 40.362 38.460 -0.220 0.000 1.282 4 Y HN 0.581 nan 8.280 nan 0.000 0.454 5 F N 2.806 122.843 119.950 0.145 0.000 2.415 5 F HA 0.723 5.254 4.527 0.007 0.000 0.348 5 F C -1.013 174.874 175.800 0.146 0.000 1.119 5 F CA -1.002 57.092 58.000 0.156 0.000 1.069 5 F CB 0.830 39.938 39.000 0.180 0.000 1.124 5 F HN 0.207 nan 8.300 nan 0.000 0.472 6 V N 6.053 125.645 119.914 -0.537 0.000 2.350 6 V HA 0.392 4.517 4.120 0.007 0.000 0.276 6 V C 0.088 175.874 176.094 -0.513 0.000 1.028 6 V CA -0.277 61.821 62.300 -0.337 0.000 0.860 6 V CB 1.134 32.837 31.823 -0.200 0.000 0.990 6 V HN 0.917 nan 8.190 nan 0.000 0.453 7 T N 3.352 117.837 114.554 -0.115 0.000 2.910 7 T HA 0.876 5.230 4.350 0.007 0.000 0.287 7 T C -0.067 174.660 174.700 0.045 0.000 1.050 7 T CA 0.062 62.183 62.100 0.036 0.000 1.011 7 T CB 1.912 71.036 68.868 0.426 0.000 1.195 7 T HN 0.919 nan 8.240 nan 0.000 0.540 8 G N -0.239 108.601 108.800 0.066 0.000 2.672 8 G HA2 0.460 4.424 3.960 0.007 0.000 0.292 8 G HA3 0.460 4.424 3.960 0.007 0.000 0.292 8 G C 0.838 175.772 174.900 0.056 0.000 1.375 8 G CA 0.087 45.220 45.100 0.056 0.000 0.890 8 G HN 0.805 nan 8.290 nan 0.000 0.476 9 T N -2.482 112.104 114.554 0.053 0.000 3.025 9 T HA 0.138 4.493 4.350 0.007 0.000 0.270 9 T C 0.480 175.151 174.700 -0.048 0.000 1.126 9 T CA 1.620 63.744 62.100 0.040 0.000 1.105 9 T CB -0.024 68.910 68.868 0.111 0.000 0.884 9 T HN 0.592 nan 8.240 nan 0.000 0.522 10 D N -1.225 119.167 120.400 -0.014 0.000 2.827 10 D HA 0.233 4.877 4.640 0.007 0.000 0.336 10 D C -1.264 175.042 176.300 0.010 0.000 1.374 10 D CA -0.463 53.514 54.000 -0.038 0.000 0.794 10 D CB 1.093 41.865 40.800 -0.047 0.000 1.364 10 D HN -0.014 nan 8.370 nan 0.000 0.464 11 T N -0.028 114.536 114.554 0.016 0.000 2.904 11 T HA 0.435 4.789 4.350 0.007 0.000 0.290 11 T C -0.090 174.630 174.700 0.034 0.000 1.018 11 T CA 0.740 62.857 62.100 0.028 0.000 1.075 11 T CB 0.412 69.300 68.868 0.034 0.000 0.986 11 T HN 0.482 nan 8.240 nan 0.000 0.523 12 E N 0.386 120.608 120.200 0.037 0.000 2.513 12 E HA -0.145 4.209 4.350 0.007 0.000 0.257 12 E C 0.580 177.211 176.600 0.051 0.000 1.098 12 E CA 0.951 57.377 56.400 0.044 0.000 0.752 12 E CB -1.766 27.960 29.700 0.045 0.000 1.324 12 E HN 0.574 nan 8.360 nan 0.000 0.403 13 V N -4.576 115.369 119.914 0.052 0.000 3.605 13 V HA 0.648 4.772 4.120 0.007 0.000 0.284 13 V C 1.358 177.491 176.094 0.066 0.000 1.386 13 V CA 0.821 63.160 62.300 0.065 0.000 1.053 13 V CB 0.974 32.840 31.823 0.072 0.000 0.857 13 V HN 0.748 nan 8.190 nan 0.000 0.436 14 G N 0.761 109.593 108.800 0.053 0.000 2.151 14 G HA2 -0.188 3.776 3.960 0.007 0.000 0.140 14 G HA3 -0.188 3.776 3.960 0.007 0.000 0.140 14 G C 0.584 175.506 174.900 0.036 0.000 1.020 14 G CA 0.228 45.358 45.100 0.049 0.000 0.688 14 G HN 0.403 nan 8.290 nan 0.000 0.500 15 K N -0.145 120.268 120.400 0.022 0.000 2.044 15 K HA -0.121 4.204 4.320 0.007 0.000 0.210 15 K C 2.530 179.130 176.600 -0.001 0.000 1.049 15 K CA 2.012 58.298 56.287 -0.003 0.000 0.927 15 K CB -0.269 32.207 32.500 -0.040 0.000 0.713 15 K HN 0.357 nan 8.250 nan 0.000 0.443 16 T N 1.006 115.565 114.554 0.008 0.000 2.737 16 T HA -0.096 4.259 4.350 0.007 0.000 0.265 16 T C 2.062 176.779 174.700 0.027 0.000 1.038 16 T CA 1.134 63.244 62.100 0.017 0.000 1.144 16 T CB -0.177 68.704 68.868 0.023 0.000 0.866 16 T HN -0.051 nan 8.240 nan 0.000 0.434 17 V N 1.714 121.645 119.914 0.029 0.000 2.295 17 V HA -0.187 3.938 4.120 0.007 0.000 0.246 17 V C 2.881 178.996 176.094 0.036 0.000 1.049 17 V CA 1.827 64.145 62.300 0.030 0.000 1.024 17 V CB -1.160 30.679 31.823 0.026 0.000 0.648 17 V HN 0.534 nan 8.190 nan 0.000 0.447 18 A N -0.742 122.100 122.820 0.036 0.000 1.933 18 A HA -0.203 4.121 4.320 0.007 0.000 0.218 18 A C 2.475 180.087 177.584 0.047 0.000 1.175 18 A CA 2.173 54.234 52.037 0.041 0.000 0.628 18 A CB -0.674 18.349 19.000 0.040 0.000 0.814 18 A HN 0.505 nan 8.150 nan 0.000 0.444 19 S N -0.928 114.799 115.700 0.044 0.000 2.382 19 S HA -0.198 4.276 4.470 0.007 0.000 0.228 19 S C 1.924 176.572 174.600 0.080 0.000 1.027 19 S CA 1.431 59.670 58.200 0.065 0.000 0.991 19 S CB -0.655 62.571 63.200 0.044 0.000 0.823 19 S HN 0.730 nan 8.310 nan 0.000 0.469 20 C N 1.543 120.878 119.300 0.058 0.000 2.446 20 C HA 0.043 4.507 4.460 0.007 0.000 0.277 20 C C 3.030 178.044 174.990 0.038 0.000 1.275 20 C CA 0.416 59.465 59.018 0.050 0.000 1.727 20 C CB -1.517 26.247 27.740 0.041 0.000 2.010 20 C HN 0.677 nan 8.230 nan 0.000 0.486 21 A N 0.321 123.167 122.820 0.044 0.000 1.902 21 A HA -0.096 4.228 4.320 0.007 0.000 0.217 21 A C 2.109 179.699 177.584 0.010 0.000 1.181 21 A CA 1.421 53.482 52.037 0.040 0.000 0.623 21 A CB -0.599 18.445 19.000 0.072 0.000 0.818 21 A HN 0.589 nan 8.150 nan 0.000 0.443 22 L N -0.731 120.514 121.223 0.036 0.000 2.017 22 L HA -0.195 4.149 4.340 0.007 0.000 0.208 22 L C 2.619 179.442 176.870 -0.079 0.000 1.073 22 L CA 1.246 56.110 54.840 0.040 0.000 0.745 22 L CB -0.502 41.662 42.059 0.176 0.000 0.894 22 L HN 0.378 nan 8.230 nan 0.000 0.432 23 L N -0.888 120.339 121.223 0.007 0.000 2.042 23 L HA -0.282 4.062 4.340 0.007 0.000 0.210 23 L C 2.727 179.506 176.870 -0.152 0.000 1.076 23 L CA 1.416 56.220 54.840 -0.059 0.000 0.749 23 L CB -0.439 41.669 42.059 0.083 0.000 0.893 23 L HN 0.347 nan 8.230 nan 0.000 0.432 24 Q N -0.685 119.062 119.800 -0.088 0.000 2.084 24 Q HA -0.206 4.138 4.340 0.007 0.000 0.202 24 Q C 2.411 178.332 176.000 -0.133 0.000 0.978 24 Q CA 1.626 57.377 55.803 -0.087 0.000 0.844 24 Q CB -0.268 28.440 28.738 -0.051 0.000 0.898 24 Q HN 0.580 nan 8.270 nan 0.000 0.426 25 A N 0.968 123.694 122.820 -0.157 0.000 1.902 25 A HA -0.117 4.207 4.320 0.007 0.000 0.217 25 A C 2.275 179.711 177.584 -0.247 0.000 1.181 25 A CA 1.561 53.495 52.037 -0.170 0.000 0.623 25 A CB -0.757 18.159 19.000 -0.140 0.000 0.818 25 A HN 0.402 nan 8.150 nan 0.000 0.443 26 A N -0.118 122.416 122.820 -0.477 0.000 1.933 26 A HA -0.157 4.167 4.320 0.007 0.000 0.218 26 A C 2.127 179.561 177.584 -0.250 0.000 1.175 26 A CA 1.979 53.620 52.037 -0.661 0.000 0.628 26 A CB -0.442 17.455 19.000 -1.838 0.000 0.814 26 A HN 0.577 nan 8.150 nan 0.000 0.444 27 K N -0.186 120.085 120.400 -0.216 0.000 2.057 27 K HA -0.073 4.251 4.320 0.007 0.000 0.207 27 K C 2.087 178.637 176.600 -0.083 0.000 1.049 27 K CA 1.261 57.489 56.287 -0.098 0.000 0.931 27 K CB -0.352 32.103 32.500 -0.075 0.000 0.714 27 K HN 0.333 nan 8.250 nan 0.000 0.440 28 A N 0.902 123.663 122.820 -0.099 0.000 1.972 28 A HA -0.066 4.259 4.320 0.007 0.000 0.219 28 A C 2.212 179.747 177.584 -0.081 0.000 1.169 28 A CA 1.727 53.714 52.037 -0.084 0.000 0.635 28 A CB -0.641 18.306 19.000 -0.088 0.000 0.810 28 A HN 0.487 nan 8.150 nan 0.000 0.446 29 A N -2.114 120.658 122.820 -0.079 0.000 2.206 29 A HA 0.390 4.714 4.320 0.007 0.000 0.211 29 A C 1.805 179.276 177.584 -0.189 0.000 1.158 29 A CA 1.373 53.360 52.037 -0.084 0.000 0.761 29 A CB -0.708 18.303 19.000 0.020 0.000 0.801 29 A HN 1.839 nan 8.150 nan 0.000 0.473 30 G N -2.944 105.760 108.800 -0.160 0.000 2.184 30 G HA2 -0.223 3.741 3.960 0.007 0.000 0.206 30 G HA3 -0.223 3.741 3.960 0.007 0.000 0.206 30 G C -0.015 174.762 174.900 -0.206 0.000 0.995 30 G CA 0.004 44.988 45.100 -0.193 0.000 0.651 30 G HN 0.363 nan 8.290 nan 0.000 0.511 31 Y N 0.631 120.884 120.300 -0.078 0.000 2.326 31 Y HA 0.575 5.129 4.550 0.007 0.000 0.333 31 Y C 1.466 177.367 175.900 0.002 0.000 1.240 31 Y CA -0.184 57.902 58.100 -0.025 0.000 1.365 31 Y CB 0.552 38.967 38.460 -0.076 0.000 1.289 31 Y HN 0.040 nan 8.280 nan 0.000 0.548 32 R N 1.520 122.170 120.500 0.251 0.000 2.230 32 R HA 0.233 4.577 4.340 0.007 0.000 0.337 32 R C -0.294 176.142 176.300 0.227 0.000 1.063 32 R CA -0.414 55.789 56.100 0.171 0.000 0.935 32 R CB 0.230 30.612 30.300 0.136 0.000 1.121 32 R HN 0.721 nan 8.270 nan 0.000 0.486 33 T N -0.740 113.928 114.554 0.191 0.000 2.934 33 T HA 0.778 5.133 4.350 0.007 0.000 0.283 33 T C -0.083 174.739 174.700 0.202 0.000 1.005 33 T CA -0.856 61.393 62.100 0.248 0.000 1.041 33 T CB 2.020 70.993 68.868 0.174 0.000 1.042 33 T HN 0.492 nan 8.240 nan 0.000 0.505 34 A N 0.893 123.861 122.820 0.246 0.000 2.488 34 A HA 0.774 5.099 4.320 0.007 0.000 0.295 34 A C -0.062 177.648 177.584 0.211 0.000 1.045 34 A CA -0.611 51.533 52.037 0.177 0.000 0.703 34 A CB 1.262 20.332 19.000 0.117 0.000 1.271 34 A HN 1.341 nan 8.150 nan 0.000 0.400 35 G N 0.156 109.068 108.800 0.186 0.000 2.367 35 G HA2 0.553 4.517 3.960 0.007 0.000 0.314 35 G HA3 0.553 4.517 3.960 0.007 0.000 0.314 35 G C -1.345 173.695 174.900 0.234 0.000 1.130 35 G CA -0.325 44.892 45.100 0.195 0.000 0.864 35 G HN 0.920 nan 8.290 nan 0.000 0.486 36 Y N 1.205 121.545 120.300 0.067 0.000 2.373 36 Y HA 0.597 5.152 4.550 0.008 0.000 0.336 36 Y C -0.478 175.458 175.900 0.060 0.000 0.979 36 Y CA -1.903 56.232 58.100 0.059 0.000 1.080 36 Y CB 2.487 41.012 38.460 0.108 0.000 1.190 36 Y HN 0.431 nan 8.280 nan 0.000 0.446 37 K N 9.208 129.475 120.400 -0.223 0.000 2.679 37 K HA 0.449 4.773 4.320 0.007 0.000 0.188 37 K C -2.356 174.006 176.600 -0.397 0.000 1.055 37 K CA -2.388 53.763 56.287 -0.227 0.000 1.006 37 K CB 0.870 33.316 32.500 -0.089 0.000 1.317 37 K HN 0.293 nan 8.250 nan 0.000 0.584 38 P HA -0.164 nan 4.420 nan 0.000 0.216 38 P C -0.101 177.127 177.300 -0.121 0.000 1.153 38 P CA 0.769 63.519 63.100 -0.583 0.000 0.858 38 P CB 0.324 31.604 31.700 -0.700 0.000 0.789 39 V N -0.097 119.815 119.914 -0.004 0.000 2.487 39 V HA 0.664 4.788 4.120 0.007 0.000 0.298 39 V C -0.111 176.086 176.094 0.173 0.000 1.028 39 V CA -0.795 61.573 62.300 0.114 0.000 0.860 39 V CB 1.545 33.365 31.823 -0.006 0.000 0.991 39 V HN 0.186 nan 8.190 nan 0.000 0.427 40 A N 3.736 126.677 122.820 0.202 0.000 2.414 40 A HA 0.969 5.293 4.320 0.007 0.000 0.306 40 A C -0.354 177.393 177.584 0.271 0.000 1.054 40 A CA -0.418 51.733 52.037 0.190 0.000 0.724 40 A CB 2.077 21.157 19.000 0.132 0.000 1.267 40 A HN 1.103 nan 8.150 nan 0.000 0.418 41 S N 0.300 116.126 115.700 0.210 0.000 2.536 41 S HA 0.803 5.278 4.470 0.007 0.000 0.287 41 S C 0.043 174.725 174.600 0.135 0.000 1.101 41 S CA -0.152 58.171 58.200 0.206 0.000 0.950 41 S CB 1.397 64.681 63.200 0.140 0.000 1.056 41 S HN 2.673 nan 8.310 nan 0.000 0.481 42 G N 1.438 110.312 108.800 0.122 0.000 2.963 42 G HA2 0.098 4.062 3.960 0.007 0.000 0.262 42 G HA3 0.098 4.062 3.960 0.007 0.000 0.262 42 G C -0.396 174.555 174.900 0.084 0.000 1.043 42 G CA -0.300 44.851 45.100 0.086 0.000 1.223 42 G HN 1.080 nan 8.290 nan 0.000 0.574 43 S N 0.140 115.888 115.700 0.080 0.000 2.569 43 S HA 0.764 5.239 4.470 0.007 0.000 0.280 43 S C -0.454 174.167 174.600 0.034 0.000 1.111 43 S CA -0.937 57.300 58.200 0.062 0.000 0.887 43 S CB 2.201 65.446 63.200 0.075 0.000 1.095 43 S HN 0.517 nan 8.310 nan 0.000 0.476 44 E N 1.705 121.911 120.200 0.011 0.000 2.222 44 E HA 0.385 4.739 4.350 0.007 0.000 0.272 44 E C -0.385 176.199 176.600 -0.026 0.000 0.982 44 E CA -0.856 55.541 56.400 -0.005 0.000 0.842 44 E CB 0.706 30.401 29.700 -0.009 0.000 1.144 44 E HN 0.545 nan 8.360 nan 0.000 0.397 45 K N -0.081 120.306 120.400 -0.021 0.000 2.218 45 K HA 0.553 4.877 4.320 0.007 0.000 0.276 45 K C -0.175 176.398 176.600 -0.044 0.000 1.022 45 K CA -0.599 55.670 56.287 -0.031 0.000 0.946 45 K CB 0.939 33.428 32.500 -0.018 0.000 1.000 45 K HN 0.563 nan 8.250 nan 0.000 0.468 46 T N -1.423 113.096 114.554 -0.059 0.000 2.812 46 T HA 0.350 4.704 4.350 0.007 0.000 0.294 46 T C -2.172 172.495 174.700 -0.054 0.000 1.159 46 T CA -1.593 60.470 62.100 -0.062 0.000 1.008 46 T CB 1.350 70.162 68.868 -0.093 0.000 1.289 46 T HN 0.340 nan 8.240 nan 0.000 0.514 47 P HA 0.082 nan 4.420 nan 0.000 0.222 47 P C 0.848 178.123 177.300 -0.041 0.000 1.147 47 P CA 0.822 63.900 63.100 -0.036 0.000 0.790 47 P CB 0.110 31.793 31.700 -0.029 0.000 0.780 48 E N -0.876 119.289 120.200 -0.059 0.000 2.479 48 E HA 0.294 4.648 4.350 0.007 0.000 0.193 48 E C 1.000 177.559 176.600 -0.068 0.000 1.049 48 E CA 0.281 56.645 56.400 -0.060 0.000 0.870 48 E CB 0.087 29.743 29.700 -0.074 0.000 0.944 48 E HN 0.175 nan 8.360 nan 0.000 0.492 49 G N 1.026 109.783 108.800 -0.073 0.000 2.362 49 G HA2 -0.159 3.805 3.960 0.007 0.000 0.517 49 G HA3 -0.159 3.805 3.960 0.007 0.000 0.517 49 G C -0.879 173.963 174.900 -0.096 0.000 1.256 49 G CA -1.049 44.011 45.100 -0.067 0.000 1.027 49 G HN 0.050 nan 8.290 nan 0.000 0.491 50 L N 0.680 121.855 121.223 -0.080 0.000 2.426 50 L HA 0.567 4.911 4.340 0.007 0.000 0.271 50 L C 0.624 177.399 176.870 -0.159 0.000 1.169 50 L CA -0.357 54.435 54.840 -0.079 0.000 0.836 50 L CB 0.548 42.589 42.059 -0.029 0.000 1.112 50 L HN 0.423 nan 8.230 nan 0.000 0.465 51 R N 2.650 123.051 120.500 -0.164 0.000 2.532 51 R HA 0.279 4.623 4.340 0.007 0.000 0.297 51 R C -0.892 175.393 176.300 -0.026 0.000 0.984 51 R CA -0.617 55.317 56.100 -0.276 0.000 0.884 51 R CB 1.801 31.880 30.300 -0.368 0.000 1.182 51 R HN 0.619 nan 8.270 nan 0.000 0.442 52 N N 0.820 119.612 118.700 0.153 0.000 2.438 52 N HA -0.002 4.742 4.740 0.007 0.000 0.282 52 N C 0.876 176.477 175.510 0.152 0.000 1.037 52 N CA 0.090 53.236 53.050 0.160 0.000 0.942 52 N CB 1.361 39.964 38.487 0.193 0.000 1.136 52 N HN 0.578 nan 8.380 nan 0.000 0.481 53 S N 3.040 118.797 115.700 0.096 0.000 2.382 53 S HA -0.161 4.314 4.470 0.007 0.000 0.228 53 S C 0.899 175.551 174.600 0.086 0.000 1.027 53 S CA 1.158 59.406 58.200 0.080 0.000 0.991 53 S CB -0.106 63.127 63.200 0.054 0.000 0.823 53 S HN 0.601 nan 8.310 nan 0.000 0.469 54 D N 2.582 123.031 120.400 0.082 0.000 2.097 54 D HA 0.091 4.736 4.640 0.007 0.000 0.195 54 D C 2.363 178.708 176.300 0.074 0.000 0.989 54 D CA 1.556 55.595 54.000 0.065 0.000 0.827 54 D CB -0.836 39.993 40.800 0.049 0.000 0.966 54 D HN 0.545 nan 8.370 nan 0.000 0.456 55 A N 0.558 123.437 122.820 0.098 0.000 1.908 55 A HA -0.141 4.183 4.320 0.007 0.000 0.218 55 A C 2.331 180.000 177.584 0.142 0.000 1.181 55 A CA 1.032 53.116 52.037 0.078 0.000 0.627 55 A CB -0.822 18.211 19.000 0.055 0.000 0.818 55 A HN 0.220 nan 8.150 nan 0.000 0.445 56 L N -0.988 120.363 121.223 0.214 0.000 2.083 56 L HA -0.188 4.156 4.340 0.007 0.000 0.209 56 L C 3.102 180.038 176.870 0.110 0.000 1.083 56 L CA 1.028 55.977 54.840 0.182 0.000 0.752 56 L CB -0.596 41.547 42.059 0.139 0.000 0.899 56 L HN 0.458 nan 8.230 nan 0.000 0.433 57 A N 0.184 123.055 122.820 0.086 0.000 1.898 57 A HA -0.143 4.181 4.320 0.007 0.000 0.216 57 A C 2.248 179.872 177.584 0.066 0.000 1.181 57 A CA 1.277 53.352 52.037 0.064 0.000 0.620 57 A CB -0.605 18.426 19.000 0.052 0.000 0.819 57 A HN 0.338 nan 8.150 nan 0.000 0.442 58 L N -0.855 120.410 121.223 0.070 0.000 2.056 58 L HA -0.241 4.103 4.340 0.007 0.000 0.207 58 L C 2.926 179.844 176.870 0.080 0.000 1.078 58 L CA 1.851 56.736 54.840 0.076 0.000 0.749 58 L CB -0.621 41.482 42.059 0.073 0.000 0.901 58 L HN 0.627 nan 8.230 nan 0.000 0.433 59 Q N 0.574 120.422 119.800 0.079 0.000 2.061 59 Q HA -0.242 4.103 4.340 0.007 0.000 0.204 59 Q C 2.357 178.402 176.000 0.075 0.000 0.984 59 Q CA 1.763 57.615 55.803 0.081 0.000 0.846 59 Q CB 0.021 28.822 28.738 0.105 0.000 0.902 59 Q HN 0.404 nan 8.270 nan 0.000 0.421 60 R N 0.022 120.564 120.500 0.071 0.000 2.096 60 R HA -0.057 4.287 4.340 0.007 0.000 0.235 60 R C 1.676 178.004 176.300 0.047 0.000 1.127 60 R CA 1.327 57.459 56.100 0.055 0.000 0.968 60 R CB -0.218 30.111 30.300 0.048 0.000 0.861 60 R HN 0.369 nan 8.270 nan 0.000 0.440 61 N N 0.480 119.211 118.700 0.052 0.000 2.398 61 N HA 0.033 4.777 4.740 0.007 0.000 0.188 61 N C -0.352 175.189 175.510 0.052 0.000 1.122 61 N CA 0.238 53.315 53.050 0.045 0.000 0.866 61 N CB 0.524 39.038 38.487 0.044 0.000 0.970 61 N HN 0.019 nan 8.380 nan 0.000 0.462 62 S N 0.015 115.754 115.700 0.066 0.000 2.565 62 S HA 0.082 4.556 4.470 0.007 0.000 0.274 62 S C 1.466 176.100 174.600 0.057 0.000 1.309 62 S CA -0.643 57.604 58.200 0.079 0.000 1.043 62 S CB 1.647 64.901 63.200 0.090 0.000 0.939 62 S HN 0.341 nan 8.310 nan 0.000 0.504 63 S N 2.819 118.553 115.700 0.056 0.000 2.428 63 S HA 0.065 4.539 4.470 0.007 0.000 0.230 63 S C 0.522 175.148 174.600 0.044 0.000 1.014 63 S CA 0.382 58.605 58.200 0.040 0.000 0.957 63 S CB -0.485 62.737 63.200 0.036 0.000 0.784 63 S HN 0.558 nan 8.310 nan 0.000 0.499 64 L N 1.670 122.927 121.223 0.057 0.000 2.379 64 L HA 0.359 4.704 4.340 0.007 0.000 0.269 64 L C 0.420 177.318 176.870 0.047 0.000 1.084 64 L CA -0.609 54.261 54.840 0.051 0.000 0.802 64 L CB 0.784 42.878 42.059 0.058 0.000 1.175 64 L HN 0.182 nan 8.230 nan 0.000 0.448 65 Q N 3.477 123.301 119.800 0.040 0.000 2.323 65 Q HA 0.417 4.761 4.340 0.007 0.000 0.257 65 Q C -1.078 174.947 176.000 0.042 0.000 1.022 65 Q CA -0.093 55.734 55.803 0.040 0.000 0.919 65 Q CB 1.118 29.876 28.738 0.033 0.000 1.220 65 Q HN 0.444 nan 8.270 nan 0.000 0.427 66 L N 2.131 123.383 121.223 0.049 0.000 2.334 66 L HA 0.409 4.753 4.340 0.007 0.000 0.273 66 L C -0.031 176.871 176.870 0.054 0.000 1.013 66 L CA -1.050 53.818 54.840 0.046 0.000 0.816 66 L CB 1.597 43.684 42.059 0.047 0.000 1.278 66 L HN 0.414 nan 8.230 nan 0.000 0.431 67 D N 0.346 120.774 120.400 0.048 0.000 2.345 67 D HA -0.021 4.623 4.640 0.007 0.000 0.247 67 D C 0.529 176.874 176.300 0.075 0.000 1.108 67 D CA -0.029 54.012 54.000 0.068 0.000 0.894 67 D CB 1.266 42.097 40.800 0.051 0.000 1.203 67 D HN 0.435 nan 8.370 nan 0.000 0.430 68 Y N 2.413 122.727 120.300 0.022 0.000 2.069 68 Y HA -0.324 4.230 4.550 0.007 0.000 0.278 68 Y C 2.220 178.134 175.900 0.024 0.000 1.175 68 Y CA 2.485 60.599 58.100 0.023 0.000 1.134 68 Y CB -0.268 38.198 38.460 0.010 0.000 0.965 68 Y HN 0.509 nan 8.280 nan 0.000 0.498 69 A N -1.135 121.708 122.820 0.039 0.000 2.024 69 A HA -0.202 4.122 4.320 0.007 0.000 0.220 69 A C 2.182 179.720 177.584 -0.077 0.000 1.164 69 A CA 2.213 54.227 52.037 -0.039 0.000 0.643 69 A CB -1.228 17.786 19.000 0.022 0.000 0.806 69 A HN 0.551 nan 8.150 nan 0.000 0.451 70 T N -0.727 113.803 114.554 -0.041 0.000 2.904 70 T HA -0.052 4.302 4.350 0.007 0.000 0.267 70 T C 1.780 176.512 174.700 0.053 0.000 1.059 70 T CA 1.439 63.537 62.100 -0.004 0.000 1.137 70 T CB -0.188 68.677 68.868 -0.005 0.000 0.879 70 T HN 0.192 nan 8.240 nan 0.000 0.467 71 V N 1.424 121.315 119.914 -0.038 0.000 2.488 71 V HA 0.086 4.210 4.120 0.007 0.000 0.246 71 V C 1.080 177.121 176.094 -0.088 0.000 1.046 71 V CA 0.845 63.146 62.300 0.002 0.000 1.053 71 V CB -0.313 31.439 31.823 -0.119 0.000 0.679 71 V HN 0.548 nan 8.190 nan 0.000 0.458 72 N N -0.238 118.265 118.700 -0.328 0.000 2.675 72 N HA 0.183 4.927 4.740 0.007 0.000 0.254 72 N C -2.495 172.877 175.510 -0.230 0.000 1.224 72 N CA -1.038 51.821 53.050 -0.319 0.000 0.777 72 N CB 2.249 40.479 38.487 -0.428 0.000 1.256 72 N HN 0.005 nan 8.380 nan 0.000 0.531 73 P HA -0.038 nan 4.420 nan 0.000 0.218 73 P C -0.752 176.300 177.300 -0.413 0.000 1.149 73 P CA 1.227 64.145 63.100 -0.304 0.000 0.817 73 P CB 0.053 31.520 31.700 -0.389 0.000 0.785 74 Y N -0.897 119.318 120.300 -0.142 0.000 2.345 74 Y HA 0.397 4.950 4.550 0.007 0.000 0.331 74 Y C 0.097 175.836 175.900 -0.268 0.000 0.959 74 Y CA -0.577 57.379 58.100 -0.240 0.000 1.204 74 Y CB 0.699 39.077 38.460 -0.137 0.000 1.135 74 Y HN -0.346 nan 8.280 nan 0.000 0.477 75 T N 4.752 119.152 114.554 -0.256 0.000 2.815 75 T HA 0.558 4.912 4.350 0.007 0.000 0.289 75 T C -0.945 173.552 174.700 -0.339 0.000 1.000 75 T CA -0.618 61.393 62.100 -0.148 0.000 0.958 75 T CB 0.244 69.126 68.868 0.025 0.000 0.944 75 T HN 0.156 nan 8.240 nan 0.000 0.442 76 F N 1.093 121.094 119.950 0.084 0.000 2.495 76 F HA 0.606 5.137 4.527 0.006 0.000 0.327 76 F C 1.252 177.078 175.800 0.043 0.000 1.103 76 F CA -1.273 56.760 58.000 0.054 0.000 0.949 76 F CB 1.424 40.445 39.000 0.035 0.000 1.142 76 F HN 0.660 nan 8.300 nan 0.000 0.457 77 A N 1.537 124.476 122.820 0.198 0.000 1.873 77 A HA -0.122 4.202 4.320 0.007 0.000 0.215 77 A C 1.010 178.657 177.584 0.105 0.000 1.186 77 A CA 0.839 52.946 52.037 0.116 0.000 0.616 77 A CB -0.568 18.479 19.000 0.079 0.000 0.823 77 A HN 0.763 nan 8.150 nan 0.000 0.442 78 E N 1.410 121.674 120.200 0.107 0.000 2.324 78 E HA 0.133 4.487 4.350 0.007 0.000 0.271 78 E C -2.317 174.318 176.600 0.059 0.000 1.028 78 E CA -2.030 54.407 56.400 0.062 0.000 0.890 78 E CB 0.704 30.423 29.700 0.031 0.000 1.004 78 E HN 0.199 nan 8.360 nan 0.000 0.431 79 P HA 0.063 nan 4.420 nan 0.000 0.231 79 P C -0.821 176.495 177.300 0.026 0.000 1.811 79 P CA 0.026 63.152 63.100 0.044 0.000 1.051 79 P CB 0.545 32.270 31.700 0.042 0.000 1.951 80 T N -0.149 114.411 114.554 0.010 0.000 2.716 80 T HA 0.316 4.670 4.350 0.007 0.000 0.286 80 T C -0.633 174.060 174.700 -0.012 0.000 1.052 80 T CA -0.487 61.607 62.100 -0.011 0.000 1.024 80 T CB 1.283 70.123 68.868 -0.046 0.000 1.349 80 T HN -0.015 nan 8.240 nan 0.000 0.525 81 S N 1.603 117.298 115.700 -0.009 0.000 2.537 81 S HA 0.218 4.692 4.470 0.007 0.000 0.286 81 S C -1.627 172.951 174.600 -0.036 0.000 1.299 81 S CA -0.965 57.266 58.200 0.051 0.000 1.067 81 S CB 0.588 63.897 63.200 0.181 0.000 0.864 81 S HN 0.458 nan 8.310 nan 0.000 0.494 82 P HA -0.220 nan 4.420 nan 0.000 0.216 82 P C 1.389 178.537 177.300 -0.252 0.000 1.154 82 P CA 1.543 64.544 63.100 -0.164 0.000 0.865 82 P CB -0.161 31.512 31.700 -0.044 0.000 0.789 83 H N -0.736 118.215 119.070 -0.199 0.000 2.421 83 H HA -0.062 4.498 4.556 0.007 0.000 0.298 83 H C 1.838 177.055 175.328 -0.185 0.000 1.087 83 H CA 1.253 57.194 56.048 -0.178 0.000 1.330 83 H CB -1.319 28.383 29.762 -0.101 0.000 1.388 83 H HN 0.168 nan 8.280 nan 0.000 0.526 84 I N 0.218 120.322 120.570 -0.777 0.000 2.163 84 I HA -0.193 3.981 4.170 0.007 0.000 0.240 84 I C 2.681 178.580 176.117 -0.364 0.000 1.081 84 I CA 1.105 62.055 61.300 -0.583 0.000 1.353 84 I CB -0.194 37.520 38.000 -0.476 0.000 1.054 84 I HN 0.175 nan 8.210 nan 0.000 0.407 85 I N 0.088 120.428 120.570 -0.384 0.000 2.439 85 I HA -0.243 3.931 4.170 0.007 0.000 0.251 85 I C 2.656 178.484 176.117 -0.482 0.000 1.139 85 I CA 1.396 62.472 61.300 -0.373 0.000 1.438 85 I CB -0.302 37.487 38.000 -0.351 0.000 1.085 85 I HN 0.151 nan 8.210 nan 0.000 0.427 86 S N 0.424 115.702 115.700 -0.704 0.000 2.368 86 S HA -0.151 4.323 4.470 0.007 0.000 0.225 86 S C 2.308 176.810 174.600 -0.163 0.000 1.030 86 S CA 1.371 59.281 58.200 -0.484 0.000 0.999 86 S CB -0.606 62.343 63.200 -0.418 0.000 0.844 86 S HN 0.574 nan 8.310 nan 0.000 0.459 87 A N 0.734 123.450 122.820 -0.174 0.000 1.873 87 A HA -0.084 4.240 4.320 0.007 0.000 0.215 87 A C 2.180 179.721 177.584 -0.071 0.000 1.186 87 A CA 1.896 53.875 52.037 -0.097 0.000 0.616 87 A CB -1.130 17.810 19.000 -0.101 0.000 0.823 87 A HN 0.645 nan 8.150 nan 0.000 0.442 88 Q N -0.027 119.716 119.800 -0.095 0.000 2.124 88 Q HA -0.160 4.185 4.340 0.007 0.000 0.202 88 Q C 1.607 177.598 176.000 -0.015 0.000 0.977 88 Q CA 2.083 57.852 55.803 -0.057 0.000 0.850 88 Q CB -0.203 28.492 28.738 -0.071 0.000 0.901 88 Q HN 0.759 nan 8.270 nan 0.000 0.429 89 E N -1.499 118.706 120.200 0.008 0.000 2.474 89 E HA 0.138 4.492 4.350 0.007 0.000 0.194 89 E C 0.330 176.977 176.600 0.077 0.000 1.041 89 E CA 0.292 56.735 56.400 0.071 0.000 0.874 89 E CB 0.313 30.110 29.700 0.163 0.000 0.914 89 E HN 0.517 nan 8.360 nan 0.000 0.498 90 G N 2.744 111.574 108.800 0.049 0.000 2.273 90 G HA2 -0.337 3.627 3.960 0.007 0.000 0.280 90 G HA3 -0.337 3.627 3.960 0.007 0.000 0.280 90 G C 0.105 175.054 174.900 0.081 0.000 1.047 90 G CA 0.486 45.614 45.100 0.047 0.000 0.869 90 G HN 0.203 nan 8.290 nan 0.000 0.502 91 R N 0.426 121.006 120.500 0.134 0.000 2.443 91 R HA 0.435 4.779 4.340 0.007 0.000 0.287 91 R C -2.594 173.807 176.300 0.169 0.000 1.425 91 R CA -1.954 54.258 56.100 0.187 0.000 1.300 91 R CB 1.295 31.769 30.300 0.290 0.000 1.129 91 R HN 0.097 nan 8.270 nan 0.000 0.577 92 P HA -0.020 nan 4.420 nan 0.000 0.265 92 P C -0.494 176.756 177.300 -0.084 0.000 1.187 92 P CA 0.325 63.426 63.100 0.002 0.000 0.766 92 P CB 0.656 32.358 31.700 0.003 0.000 0.820 93 I N 2.556 122.982 120.570 -0.240 0.000 2.304 93 I HA 0.210 4.384 4.170 0.007 0.000 0.291 93 I C 0.682 176.611 176.117 -0.313 0.000 1.018 93 I CA -0.406 60.544 61.300 -0.584 0.000 1.260 93 I CB 0.896 38.577 38.000 -0.531 0.000 1.390 93 I HN 0.277 nan 8.210 nan 0.000 0.475 94 E N 4.641 124.750 120.200 -0.152 0.000 2.151 94 E HA 0.220 4.574 4.350 0.007 0.000 0.275 94 E C 0.659 177.230 176.600 -0.048 0.000 0.936 94 E CA -0.250 56.103 56.400 -0.078 0.000 0.777 94 E CB 1.790 31.513 29.700 0.037 0.000 1.108 94 E HN 0.484 nan 8.360 nan 0.000 0.401 95 S N 3.961 119.560 115.700 -0.168 0.000 2.365 95 S HA -0.179 4.295 4.470 0.007 0.000 0.225 95 S C 1.579 176.291 174.600 0.186 0.000 1.039 95 S CA 1.391 59.618 58.200 0.044 0.000 1.033 95 S CB -0.206 62.973 63.200 -0.035 0.000 0.887 95 S HN 0.618 nan 8.310 nan 0.000 0.447 96 L N 1.318 122.598 121.223 0.094 0.000 2.043 96 L HA -0.065 4.279 4.340 0.007 0.000 0.212 96 L C 2.490 179.441 176.870 0.136 0.000 1.075 96 L CA 1.388 56.296 54.840 0.113 0.000 0.752 96 L CB -1.237 40.854 42.059 0.053 0.000 0.891 96 L HN 0.223 nan 8.230 nan 0.000 0.432 97 V N -1.099 118.892 119.914 0.127 0.000 2.358 97 V HA -0.292 3.832 4.120 0.007 0.000 0.246 97 V C 2.472 178.660 176.094 0.157 0.000 1.047 97 V CA 1.648 64.016 62.300 0.114 0.000 1.035 97 V CB -0.409 31.480 31.823 0.110 0.000 0.658 97 V HN 0.376 nan 8.190 nan 0.000 0.452 98 M N -0.413 119.298 119.600 0.186 0.000 2.117 98 M HA -0.162 4.322 4.480 0.007 0.000 0.262 98 M C 2.419 178.993 176.300 0.456 0.000 1.065 98 M CA 1.925 57.313 55.300 0.148 0.000 1.114 98 M CB -0.512 31.844 32.600 -0.406 0.000 1.361 98 M HN 0.263 nan 8.290 nan 0.000 0.408 99 S N 0.469 116.502 115.700 0.555 0.000 2.383 99 S HA -0.044 4.431 4.470 0.007 0.000 0.227 99 S C 2.111 176.865 174.600 0.257 0.000 1.026 99 S CA 1.216 59.725 58.200 0.516 0.000 0.981 99 S CB -0.342 63.089 63.200 0.385 0.000 0.818 99 S HN 0.548 nan 8.310 nan 0.000 0.472 100 A N 1.456 124.383 122.820 0.178 0.000 1.902 100 A HA 0.057 4.381 4.320 0.007 0.000 0.217 100 A C 2.307 179.915 177.584 0.040 0.000 1.181 100 A CA 1.723 53.810 52.037 0.084 0.000 0.623 100 A CB -1.359 17.677 19.000 0.060 0.000 0.818 100 A HN 0.517 nan 8.150 nan 0.000 0.443 101 G N -0.283 108.564 108.800 0.077 0.000 2.422 101 G HA2 -0.130 3.834 3.960 0.007 0.000 0.218 101 G HA3 -0.130 3.834 3.960 0.007 0.000 0.218 101 G C 1.457 176.101 174.900 -0.426 0.000 1.146 101 G CA 1.193 46.267 45.100 -0.043 0.000 0.769 101 G HN 0.465 nan 8.290 nan 0.000 0.547 102 L N 0.803 121.829 121.223 -0.329 0.000 2.017 102 L HA 0.057 4.401 4.340 0.007 0.000 0.208 102 L C 2.784 179.543 176.870 -0.183 0.000 1.073 102 L CA 1.499 56.122 54.840 -0.361 0.000 0.745 102 L CB -0.505 41.613 42.059 0.099 0.000 0.894 102 L HN 0.040 nan 8.230 nan 0.000 0.432 103 R N 0.035 120.491 120.500 -0.073 0.000 2.096 103 R HA -0.063 4.281 4.340 0.007 0.000 0.235 103 R C 2.188 178.449 176.300 -0.065 0.000 1.127 103 R CA 1.337 57.407 56.100 -0.049 0.000 0.968 103 R CB -1.327 28.965 30.300 -0.014 0.000 0.861 103 R HN 0.525 nan 8.270 nan 0.000 0.440 104 A N 1.411 124.180 122.820 -0.084 0.000 1.902 104 A HA -0.104 4.221 4.320 0.007 0.000 0.217 104 A C 2.395 179.931 177.584 -0.081 0.000 1.181 104 A CA 1.100 53.094 52.037 -0.072 0.000 0.623 104 A CB -0.553 18.405 19.000 -0.069 0.000 0.818 104 A HN 0.184 nan 8.150 nan 0.000 0.443 105 L N -0.778 120.362 121.223 -0.139 0.000 2.093 105 L HA -0.171 4.174 4.340 0.007 0.000 0.208 105 L C 2.350 179.191 176.870 -0.048 0.000 1.085 105 L CA 1.400 56.178 54.840 -0.102 0.000 0.755 105 L CB -0.539 41.419 42.059 -0.168 0.000 0.904 105 L HN 0.473 nan 8.230 nan 0.000 0.435 106 E N -0.337 119.828 120.200 -0.058 0.000 2.409 106 E HA -0.206 4.148 4.350 0.007 0.000 0.198 106 E C 2.032 178.628 176.600 -0.008 0.000 1.024 106 E CA 0.370 56.755 56.400 -0.026 0.000 0.861 106 E CB 0.035 29.713 29.700 -0.037 0.000 0.788 106 E HN 0.564 nan 8.360 nan 0.000 0.521 107 Q N 0.190 119.982 119.800 -0.013 0.000 2.167 107 Q HA -0.164 4.181 4.340 0.007 0.000 0.202 107 Q C 2.052 178.059 176.000 0.011 0.000 0.970 107 Q CA 1.223 57.025 55.803 -0.002 0.000 0.855 107 Q CB 0.150 28.884 28.738 -0.007 0.000 0.911 107 Q HN 0.397 nan 8.270 nan 0.000 0.438 108 Q N -1.490 118.320 119.800 0.017 0.000 2.288 108 Q HA 0.354 4.698 4.340 0.007 0.000 0.256 108 Q C 0.168 176.202 176.000 0.055 0.000 0.835 108 Q CA 0.127 55.949 55.803 0.032 0.000 0.958 108 Q CB 0.753 29.508 28.738 0.028 0.000 1.125 108 Q HN 0.061 nan 8.270 nan 0.000 0.513 109 A N 2.294 125.152 122.820 0.063 0.000 2.306 109 A HA 0.438 4.763 4.320 0.007 0.000 0.330 109 A C -0.430 177.228 177.584 0.123 0.000 1.146 109 A CA -0.188 51.913 52.037 0.108 0.000 0.827 109 A CB 0.841 19.914 19.000 0.121 0.000 1.178 109 A HN 0.280 nan 8.150 nan 0.000 0.490 110 D N -1.172 119.348 120.400 0.200 0.000 2.431 110 D HA 0.103 4.747 4.640 0.007 0.000 0.213 110 D C -0.533 175.939 176.300 0.286 0.000 1.130 110 D CA -0.003 54.130 54.000 0.221 0.000 0.834 110 D CB 0.001 40.955 40.800 0.256 0.000 0.985 110 D HN 0.447 nan 8.370 nan 0.000 0.504 111 W N 0.950 122.276 121.300 0.044 0.000 2.835 111 W HA 0.490 5.154 4.660 0.006 0.000 0.326 111 W C -1.961 174.566 176.519 0.013 0.000 1.024 111 W CA -0.654 56.660 57.345 -0.053 0.000 1.267 111 W CB 1.421 30.768 29.460 -0.190 0.000 1.267 111 W HN -0.279 nan 8.180 nan 0.000 0.412 112 V N 7.040 126.853 119.914 -0.168 0.000 2.540 112 V HA 0.514 4.638 4.120 0.007 0.000 0.302 112 V C -0.636 175.350 176.094 -0.181 0.000 1.035 112 V CA -1.046 61.223 62.300 -0.052 0.000 0.873 112 V CB 1.702 33.503 31.823 -0.036 0.000 0.992 112 V HN 0.476 nan 8.190 nan 0.000 0.428 113 L N 5.369 126.616 121.223 0.040 0.000 2.341 113 L HA 0.762 5.106 4.340 0.007 0.000 0.278 113 L C -1.061 175.900 176.870 0.151 0.000 1.005 113 L CA -0.429 54.447 54.840 0.061 0.000 0.818 113 L CB 1.801 43.987 42.059 0.211 0.000 1.259 113 L HN 0.475 nan 8.230 nan 0.000 0.418 114 V N 4.724 124.724 119.914 0.143 0.000 2.357 114 V HA 0.345 4.469 4.120 0.007 0.000 0.284 114 V C -0.109 175.897 176.094 -0.146 0.000 1.018 114 V CA -0.583 61.832 62.300 0.191 0.000 0.841 114 V CB 1.388 33.528 31.823 0.529 0.000 0.991 114 V HN 0.764 nan 8.190 nan 0.000 0.437 115 E N 3.394 123.499 120.200 -0.158 0.000 2.227 115 E HA 0.551 4.906 4.350 0.007 0.000 0.282 115 E C 0.569 176.906 176.600 -0.439 0.000 1.015 115 E CA -0.216 55.982 56.400 -0.336 0.000 0.823 115 E CB 1.617 31.222 29.700 -0.158 0.000 1.081 115 E HN 0.781 nan 8.360 nan 0.000 0.396 116 G N 2.516 110.848 108.800 -0.780 0.000 2.504 116 G HA2 0.524 4.488 3.960 0.007 0.000 0.257 116 G HA3 0.524 4.488 3.960 0.007 0.000 0.257 116 G C -0.913 173.752 174.900 -0.392 0.000 1.451 116 G CA 0.004 44.608 45.100 -0.827 0.000 1.059 116 G HN 0.620 nan 8.290 nan 0.000 0.550 117 A N -2.057 120.594 122.820 -0.282 0.000 2.398 117 A HA 0.777 5.102 4.320 0.007 0.000 0.301 117 A C 0.669 178.273 177.584 0.033 0.000 1.041 117 A CA 0.681 52.734 52.037 0.027 0.000 0.711 117 A CB 0.879 20.026 19.000 0.246 0.000 1.240 117 A HN 2.558 nan 8.150 nan 0.000 0.420 118 G N 1.522 110.342 108.800 0.033 0.000 2.574 118 G HA2 0.199 4.163 3.960 0.007 0.000 0.286 118 G HA3 0.199 4.163 3.960 0.007 0.000 0.286 118 G C 0.811 175.731 174.900 0.034 0.000 1.212 118 G CA 0.423 45.549 45.100 0.043 0.000 0.979 118 G HN 2.129 nan 8.290 nan 0.000 0.557 119 G N -2.423 106.413 108.800 0.060 0.000 2.671 119 G HA2 0.446 4.410 3.960 0.007 0.000 0.275 119 G HA3 0.446 4.410 3.960 0.007 0.000 0.275 119 G C 0.861 175.844 174.900 0.138 0.000 1.368 119 G CA 0.575 45.729 45.100 0.091 0.000 1.044 119 G HN 0.958 nan 8.290 nan 0.000 0.543 120 W N -0.551 120.715 121.300 -0.056 0.000 2.318 120 W HA -0.124 4.540 4.660 0.006 0.000 0.313 120 W C 1.117 177.553 176.519 -0.138 0.000 1.221 120 W CA 1.001 58.252 57.345 -0.157 0.000 1.266 120 W CB -0.104 29.141 29.460 -0.358 0.000 1.150 120 W HN 0.257 nan 8.180 nan 0.000 0.496 121 F N 1.235 121.186 119.950 0.001 0.000 2.664 121 F HA 0.116 4.647 4.527 0.006 0.000 0.301 121 F C 0.901 176.643 175.800 -0.096 0.000 1.126 121 F CA 0.331 58.263 58.000 -0.113 0.000 1.373 121 F CB -0.966 38.028 39.000 -0.010 0.000 1.042 121 F HN -0.443 nan 8.300 nan 0.000 0.535 122 T N 3.682 118.311 114.554 0.125 0.000 2.778 122 T HA 0.023 4.377 4.350 0.007 0.000 0.282 122 T C -2.299 172.421 174.700 0.033 0.000 0.983 122 T CA -0.653 61.509 62.100 0.104 0.000 1.193 122 T CB 0.208 69.175 68.868 0.166 0.000 0.938 122 T HN -0.103 nan 8.240 nan 0.000 0.523 123 P HA 0.235 nan 4.420 nan 0.000 0.275 123 P C 0.408 177.655 177.300 -0.089 0.000 1.227 123 P CA -0.286 62.679 63.100 -0.224 0.000 0.781 123 P CB 0.690 31.966 31.700 -0.706 0.000 0.906 124 L N 0.527 121.706 121.223 -0.073 0.000 2.537 124 L HA 0.174 4.518 4.340 0.007 0.000 0.224 124 L C 1.101 177.993 176.870 0.037 0.000 1.065 124 L CA 0.549 55.368 54.840 -0.034 0.000 0.860 124 L CB 0.065 42.100 42.059 -0.040 0.000 1.086 124 L HN 0.482 nan 8.230 nan 0.000 0.482 125 S N -2.824 112.921 115.700 0.075 0.000 2.776 125 S HA 0.268 4.742 4.470 0.007 0.000 0.292 125 S C -0.191 174.444 174.600 0.058 0.000 1.187 125 S CA -0.632 57.616 58.200 0.080 0.000 0.834 125 S CB 1.371 64.603 63.200 0.052 0.000 1.199 125 S HN -0.096 nan 8.310 nan 0.000 0.514 126 D N 0.984 121.425 120.400 0.068 0.000 2.348 126 D HA 0.106 4.750 4.640 0.007 0.000 0.216 126 D C 1.388 177.693 176.300 0.007 0.000 0.970 126 D CA 1.781 55.807 54.000 0.044 0.000 0.889 126 D CB -0.011 40.818 40.800 0.049 0.000 0.912 126 D HN 0.753 nan 8.370 nan 0.000 0.524 127 T N -3.578 110.997 114.554 0.036 0.000 3.144 127 T HA 0.236 4.590 4.350 0.007 0.000 0.290 127 T C -0.141 174.643 174.700 0.141 0.000 0.966 127 T CA -0.651 61.480 62.100 0.053 0.000 0.907 127 T CB -0.234 68.663 68.868 0.048 0.000 1.152 127 T HN -0.066 nan 8.240 nan 0.000 0.532 128 F N 2.830 122.737 119.950 -0.072 0.000 2.574 128 F HA 0.619 5.150 4.527 0.007 0.000 0.313 128 F C -0.366 175.380 175.800 -0.090 0.000 1.130 128 F CA -0.499 57.462 58.000 -0.065 0.000 0.936 128 F CB 2.019 40.981 39.000 -0.064 0.000 1.219 128 F HN 0.225 nan 8.300 nan 0.000 0.445 129 T N 1.765 116.032 114.554 -0.479 0.000 2.949 129 T HA 0.347 4.701 4.350 0.007 0.000 0.287 129 T C 0.653 175.002 174.700 -0.584 0.000 1.034 129 T CA -0.390 61.484 62.100 -0.375 0.000 1.018 129 T CB 1.123 69.903 68.868 -0.147 0.000 1.135 129 T HN 0.466 nan 8.240 nan 0.000 0.532 130 F N 1.289 120.988 119.950 -0.419 0.000 2.171 130 F HA 0.089 4.620 4.527 0.007 0.000 0.300 130 F C 2.772 178.215 175.800 -0.595 0.000 1.090 130 F CA 1.386 59.151 58.000 -0.392 0.000 1.293 130 F CB -1.051 37.813 39.000 -0.227 0.000 1.013 130 F HN 0.814 nan 8.300 nan 0.000 0.486 131 A N -0.225 122.241 122.820 -0.590 0.000 1.940 131 A HA -0.228 4.096 4.320 0.007 0.000 0.219 131 A C 2.081 179.373 177.584 -0.486 0.000 1.176 131 A CA 2.073 53.500 52.037 -1.017 0.000 0.631 131 A CB -0.898 17.395 19.000 -1.178 0.000 0.814 131 A HN 0.356 nan 8.150 nan 0.000 0.446 132 D N -1.577 118.572 120.400 -0.419 0.000 2.123 132 D HA -0.187 4.458 4.640 0.007 0.000 0.196 132 D C 1.586 177.770 176.300 -0.194 0.000 0.992 132 D CA 1.403 55.207 54.000 -0.327 0.000 0.833 132 D CB -0.400 40.072 40.800 -0.545 0.000 0.954 132 D HN 0.782 nan 8.370 nan 0.000 0.455 133 W N 1.563 122.587 121.300 -0.460 0.000 2.381 133 W HA -0.167 4.498 4.660 0.007 0.000 0.301 133 W C 2.137 178.584 176.519 -0.120 0.000 1.205 133 W CA 1.015 58.297 57.345 -0.105 0.000 1.285 133 W CB -0.357 29.074 29.460 -0.049 0.000 1.133 133 W HN -0.253 nan 8.180 nan 0.000 0.521 134 V N 0.511 120.296 119.914 -0.214 0.000 2.332 134 V HA -0.355 3.769 4.120 0.007 0.000 0.248 134 V C 2.181 178.086 176.094 -0.315 0.000 1.055 134 V CA 2.497 64.515 62.300 -0.471 0.000 1.038 134 V CB -1.530 29.882 31.823 -0.686 0.000 0.651 134 V HN 0.220 nan 8.190 nan 0.000 0.450 135 T N -0.924 113.519 114.554 -0.186 0.000 2.821 135 T HA -0.264 4.090 4.350 0.007 0.000 0.267 135 T C 1.909 176.534 174.700 -0.125 0.000 1.046 135 T CA 1.725 63.775 62.100 -0.084 0.000 1.139 135 T CB -0.196 68.667 68.868 -0.009 0.000 0.871 135 T HN 0.506 nan 8.240 nan 0.000 0.454 136 Q N 0.460 120.165 119.800 -0.158 0.000 2.050 136 Q HA -0.128 4.217 4.340 0.007 0.000 0.202 136 Q C 2.135 177.993 176.000 -0.235 0.000 0.980 136 Q CA 1.170 56.888 55.803 -0.143 0.000 0.840 136 Q CB 0.076 28.765 28.738 -0.082 0.000 0.898 136 Q HN 0.313 nan 8.270 nan 0.000 0.424 137 E N 0.089 120.028 120.200 -0.435 0.000 2.418 137 E HA -0.099 4.255 4.350 0.007 0.000 0.197 137 E C 0.022 176.458 176.600 -0.274 0.000 1.026 137 E CA 0.338 56.474 56.400 -0.440 0.000 0.862 137 E CB 0.276 29.506 29.700 -0.784 0.000 0.799 137 E HN 0.319 nan 8.360 nan 0.000 0.518 138 Q N -0.387 119.285 119.800 -0.213 0.000 2.468 138 Q HA -0.210 4.134 4.340 0.007 0.000 0.289 138 Q C -0.379 175.546 176.000 -0.126 0.000 1.299 138 Q CA 0.584 56.308 55.803 -0.132 0.000 0.838 138 Q CB -2.333 26.343 28.738 -0.103 0.000 1.195 138 Q HN 0.340 nan 8.270 nan 0.000 0.456 139 L N 1.115 122.253 121.223 -0.142 0.000 2.349 139 L HA 0.271 4.615 4.340 0.007 0.000 0.275 139 L C -1.686 175.184 176.870 -0.000 0.000 1.115 139 L CA -1.686 53.102 54.840 -0.087 0.000 0.820 139 L CB 0.399 42.430 42.059 -0.046 0.000 1.135 139 L HN -0.129 nan 8.230 nan 0.000 0.445 140 P HA 0.118 nan 4.420 nan 0.000 0.275 140 P C -0.932 176.483 177.300 0.192 0.000 1.227 140 P CA -0.222 62.920 63.100 0.071 0.000 0.781 140 P CB 0.986 32.721 31.700 0.058 0.000 0.906 141 V N 4.811 124.835 119.914 0.184 0.000 2.483 141 V HA 0.384 4.508 4.120 0.007 0.000 0.295 141 V C 0.352 176.553 176.094 0.178 0.000 1.035 141 V CA -0.509 61.937 62.300 0.242 0.000 0.896 141 V CB 1.447 33.383 31.823 0.188 0.000 0.986 141 V HN 0.404 nan 8.190 nan 0.000 0.447 142 I N 5.094 125.769 120.570 0.176 0.000 2.362 142 I HA 0.350 4.524 4.170 0.007 0.000 0.289 142 I C -0.735 175.447 176.117 0.107 0.000 0.994 142 I CA -0.663 60.704 61.300 0.112 0.000 1.158 142 I CB 1.743 39.777 38.000 0.056 0.000 1.315 142 I HN 0.409 nan 8.210 nan 0.000 0.451 143 L N 8.869 130.168 121.223 0.126 0.000 2.264 143 L HA 0.427 4.771 4.340 0.007 0.000 0.289 143 L C -0.547 176.426 176.870 0.172 0.000 1.044 143 L CA -0.183 54.728 54.840 0.119 0.000 0.807 143 L CB 1.310 43.413 42.059 0.074 0.000 1.192 143 L HN 0.271 nan 8.230 nan 0.000 0.425 144 V N 6.387 126.375 119.914 0.123 0.000 2.383 144 V HA 0.358 4.482 4.120 0.007 0.000 0.275 144 V C -0.135 176.049 176.094 0.151 0.000 1.036 144 V CA -0.593 61.789 62.300 0.138 0.000 0.889 144 V CB 1.404 33.276 31.823 0.080 0.000 0.985 144 V HN 0.520 nan 8.190 nan 0.000 0.459 145 V N 4.495 124.544 119.914 0.224 0.000 2.328 145 V HA 0.511 4.635 4.120 0.007 0.000 0.278 145 V C 0.902 177.103 176.094 0.179 0.000 1.021 145 V CA -0.468 61.948 62.300 0.194 0.000 0.838 145 V CB 1.454 33.407 31.823 0.217 0.000 0.999 145 V HN 0.938 nan 8.190 nan 0.000 0.447 146 G N 3.973 112.852 108.800 0.132 0.000 2.360 146 G HA2 0.378 4.342 3.960 0.007 0.000 0.279 146 G HA3 0.378 4.342 3.960 0.007 0.000 0.279 146 G C -0.129 174.835 174.900 0.107 0.000 1.189 146 G CA -0.259 44.910 45.100 0.115 0.000 0.941 146 G HN 0.578 nan 8.290 nan 0.000 0.445 147 V N 4.266 124.247 119.914 0.111 0.000 2.390 147 V HA 0.266 4.390 4.120 0.007 0.000 0.260 147 V C 0.579 176.662 176.094 -0.018 0.000 1.043 147 V CA 0.417 62.761 62.300 0.074 0.000 1.047 147 V CB -1.047 30.834 31.823 0.096 0.000 1.066 147 V HN 0.969 nan 8.190 nan 0.000 0.481 148 K N 3.540 123.887 120.400 -0.088 0.000 2.615 148 K HA 0.585 4.910 4.320 0.007 0.000 0.291 148 K C -1.231 175.226 176.600 -0.239 0.000 1.017 148 K CA -1.295 54.889 56.287 -0.171 0.000 0.882 148 K CB 1.258 33.720 32.500 -0.064 0.000 1.522 148 K HN 0.174 nan 8.250 nan 0.000 0.412 149 L N 1.454 122.532 121.223 -0.241 0.000 2.540 149 L HA 0.196 4.540 4.340 0.007 0.000 0.276 149 L C 1.205 178.055 176.870 -0.034 0.000 1.212 149 L CA 2.708 57.465 54.840 -0.139 0.000 0.893 149 L CB 0.086 42.090 42.059 -0.092 0.000 1.138 149 L HN 1.020 nan 8.230 nan 0.000 0.491 150 G N 1.865 110.679 108.800 0.022 0.000 2.213 150 G HA2 -0.356 3.608 3.960 0.007 0.000 0.236 150 G HA3 -0.356 3.608 3.960 0.007 0.000 0.236 150 G C 1.101 175.895 174.900 -0.175 0.000 0.991 150 G CA 0.621 45.652 45.100 -0.115 0.000 0.629 150 G HN 1.142 nan 8.290 nan 0.000 0.517 151 C N 0.283 119.596 119.300 0.022 0.000 2.435 151 C HA 0.397 4.861 4.460 0.007 0.000 0.279 151 C C 2.576 177.578 174.990 0.019 0.000 1.321 151 C CA 1.148 60.204 59.018 0.062 0.000 1.752 151 C CB -1.340 26.468 27.740 0.113 0.000 1.959 151 C HN 0.519 nan 8.230 nan 0.000 0.500 152 I N 2.397 122.977 120.570 0.017 0.000 2.127 152 I HA -0.205 3.969 4.170 0.007 0.000 0.241 152 I C 2.795 178.849 176.117 -0.105 0.000 1.075 152 I CA 2.419 63.659 61.300 -0.100 0.000 1.334 152 I CB -0.770 37.119 38.000 -0.185 0.000 1.040 152 I HN 0.456 nan 8.210 nan 0.000 0.405 153 N N 0.647 119.278 118.700 -0.115 0.000 2.043 153 N HA -0.252 4.493 4.740 0.007 0.000 0.193 153 N C 1.904 177.405 175.510 -0.015 0.000 1.037 153 N CA 1.966 54.956 53.050 -0.100 0.000 0.851 153 N CB -0.314 38.080 38.487 -0.155 0.000 1.027 153 N HN 0.432 nan 8.380 nan 0.000 0.422 154 H N -1.072 117.989 119.070 -0.016 0.000 2.353 154 H HA 0.028 4.588 4.556 0.006 0.000 0.300 154 H C 1.939 177.237 175.328 -0.050 0.000 1.090 154 H CA 0.918 56.959 56.048 -0.012 0.000 1.327 154 H CB -0.030 29.739 29.762 0.012 0.000 1.383 154 H HN 0.416 nan 8.280 nan 0.000 0.508 155 A N 0.978 123.819 122.820 0.035 0.000 1.902 155 A HA -0.183 4.141 4.320 0.007 0.000 0.217 155 A C 2.369 179.882 177.584 -0.117 0.000 1.181 155 A CA 1.399 53.386 52.037 -0.083 0.000 0.623 155 A CB -0.540 18.339 19.000 -0.202 0.000 0.818 155 A HN 0.285 nan 8.150 nan 0.000 0.443 156 M N -0.691 118.845 119.600 -0.106 0.000 2.086 156 M HA -0.112 4.372 4.480 0.007 0.000 0.261 156 M C 2.184 178.437 176.300 -0.078 0.000 1.067 156 M CA 1.377 56.613 55.300 -0.107 0.000 1.116 156 M CB -0.519 32.022 32.600 -0.097 0.000 1.348 156 M HN 0.394 nan 8.290 nan 0.000 0.407 157 L N -0.681 120.523 121.223 -0.032 0.000 1.989 157 L HA -0.227 4.117 4.340 0.007 0.000 0.211 157 L C 2.514 179.343 176.870 -0.067 0.000 1.071 157 L CA 1.559 56.392 54.840 -0.011 0.000 0.749 157 L CB -1.070 41.027 42.059 0.064 0.000 0.890 157 L HN 0.330 nan 8.230 nan 0.000 0.431 158 T N -0.204 114.294 114.554 -0.092 0.000 2.708 158 T HA -0.161 4.193 4.350 0.007 0.000 0.266 158 T C 1.995 176.502 174.700 -0.321 0.000 1.037 158 T CA 1.271 63.240 62.100 -0.218 0.000 1.146 158 T CB -0.300 68.477 68.868 -0.152 0.000 0.865 158 T HN 0.443 nan 8.240 nan 0.000 0.435 159 A N 1.274 123.958 122.820 -0.226 0.000 1.908 159 A HA -0.204 4.120 4.320 0.007 0.000 0.218 159 A C 2.297 179.765 177.584 -0.194 0.000 1.181 159 A CA 2.004 53.910 52.037 -0.219 0.000 0.627 159 A CB -0.817 18.079 19.000 -0.173 0.000 0.818 159 A HN 0.575 nan 8.150 nan 0.000 0.445 160 Q N -0.363 119.350 119.800 -0.144 0.000 2.050 160 Q HA -0.135 4.210 4.340 0.007 0.000 0.202 160 Q C 1.962 177.912 176.000 -0.083 0.000 0.980 160 Q CA 2.028 57.776 55.803 -0.091 0.000 0.840 160 Q CB -0.212 28.490 28.738 -0.061 0.000 0.898 160 Q HN 0.396 nan 8.270 nan 0.000 0.424 161 V N 0.885 120.714 119.914 -0.141 0.000 2.343 161 V HA -0.271 3.853 4.120 0.007 0.000 0.247 161 V C 2.254 178.227 176.094 -0.201 0.000 1.051 161 V CA 1.604 63.834 62.300 -0.117 0.000 1.036 161 V CB -0.437 31.301 31.823 -0.142 0.000 0.654 161 V HN 0.396 nan 8.190 nan 0.000 0.451 162 I N -0.402 119.867 120.570 -0.501 0.000 2.142 162 I HA -0.318 3.856 4.170 0.007 0.000 0.240 162 I C 2.699 178.693 176.117 -0.204 0.000 1.078 162 I CA 1.709 62.672 61.300 -0.562 0.000 1.343 162 I CB -0.422 37.142 38.000 -0.728 0.000 1.046 162 I HN 0.358 nan 8.210 nan 0.000 0.405 163 Q N -0.461 119.253 119.800 -0.142 0.000 2.124 163 Q HA -0.268 4.076 4.340 0.007 0.000 0.202 163 Q C 2.253 178.251 176.000 -0.003 0.000 0.977 163 Q CA 1.517 57.283 55.803 -0.061 0.000 0.850 163 Q CB -0.392 28.316 28.738 -0.049 0.000 0.901 163 Q HN 0.604 nan 8.270 nan 0.000 0.429 164 H N 0.343 119.380 119.070 -0.053 0.000 2.387 164 H HA -0.050 4.510 4.556 0.007 0.000 0.299 164 H C 1.562 176.900 175.328 0.017 0.000 1.090 164 H CA 1.446 57.489 56.048 -0.008 0.000 1.332 164 H CB 0.182 29.952 29.762 0.013 0.000 1.386 164 H HN 0.242 nan 8.280 nan 0.000 0.516 165 A N 0.052 122.908 122.820 0.061 0.000 2.248 165 A HA 0.110 4.435 4.320 0.007 0.000 0.210 165 A C 1.954 179.525 177.584 -0.021 0.000 1.174 165 A CA 1.208 53.279 52.037 0.057 0.000 0.750 165 A CB -0.834 18.280 19.000 0.191 0.000 0.780 165 A HN 0.735 nan 8.150 nan 0.000 0.478 166 G N -1.755 107.008 108.800 -0.060 0.000 2.143 166 G HA2 -0.223 3.741 3.960 0.007 0.000 0.249 166 G HA3 -0.223 3.741 3.960 0.007 0.000 0.249 166 G C 0.082 174.963 174.900 -0.032 0.000 0.981 166 G CA 0.416 45.483 45.100 -0.055 0.000 0.665 166 G HN 0.467 nan 8.290 nan 0.000 0.528 167 L N 0.435 121.644 121.223 -0.023 0.000 2.399 167 L HA 0.579 4.923 4.340 0.007 0.000 0.265 167 L C 0.740 177.592 176.870 -0.030 0.000 1.089 167 L CA -0.677 54.152 54.840 -0.017 0.000 0.802 167 L CB 1.278 43.343 42.059 0.010 0.000 1.180 167 L HN 0.072 nan 8.230 nan 0.000 0.454 168 T N 2.579 117.125 114.554 -0.013 0.000 2.771 168 T HA 0.309 4.663 4.350 0.007 0.000 0.291 168 T C -0.293 174.413 174.700 0.009 0.000 0.954 168 T CA -0.314 61.786 62.100 -0.001 0.000 1.045 168 T CB 1.005 69.882 68.868 0.016 0.000 0.917 168 T HN 0.189 nan 8.240 nan 0.000 0.484 169 L N 4.342 125.564 121.223 -0.002 0.000 2.302 169 L HA 0.520 4.864 4.340 0.007 0.000 0.285 169 L C 1.223 178.128 176.870 0.059 0.000 1.090 169 L CA -0.128 54.718 54.840 0.009 0.000 0.866 169 L CB -0.200 41.841 42.059 -0.029 0.000 1.244 169 L HN 0.778 nan 8.230 nan 0.000 0.435 170 A N 3.604 126.482 122.820 0.096 0.000 2.015 170 A HA 0.502 4.826 4.320 0.007 0.000 0.219 170 A C 1.063 178.702 177.584 0.091 0.000 1.163 170 A CA 1.086 53.192 52.037 0.115 0.000 0.646 170 A CB -0.535 18.582 19.000 0.195 0.000 0.806 170 A HN 0.897 nan 8.150 nan 0.000 0.448 171 G N -2.822 106.041 108.800 0.105 0.000 2.328 171 G HA2 0.423 4.388 3.960 0.007 0.000 0.295 171 G HA3 0.423 4.388 3.960 0.007 0.000 0.295 171 G C -1.185 173.844 174.900 0.216 0.000 1.413 171 G CA -0.254 44.922 45.100 0.126 0.000 0.817 171 G HN 0.870 nan 8.290 nan 0.000 0.546 172 W N -0.247 121.049 121.300 -0.007 0.000 2.950 172 W HA 0.789 5.452 4.660 0.006 0.000 0.340 172 W C -1.812 174.709 176.519 0.004 0.000 1.139 172 W CA -1.506 55.837 57.345 -0.004 0.000 1.188 172 W CB 1.326 30.782 29.460 -0.006 0.000 1.426 172 W HN 0.571 nan 8.180 nan 0.000 0.531 173 V N 2.543 122.550 119.914 0.155 0.000 2.531 173 V HA 0.582 4.706 4.120 0.007 0.000 0.301 173 V C 0.180 176.333 176.094 0.098 0.000 1.034 173 V CA -0.835 61.438 62.300 -0.045 0.000 0.865 173 V CB 1.024 32.850 31.823 0.005 0.000 0.995 173 V HN 0.745 nan 8.190 nan 0.000 0.424 174 A N 3.903 126.670 122.820 -0.087 0.000 2.320 174 A HA 0.655 4.979 4.320 0.007 0.000 0.287 174 A C -0.108 177.526 177.584 0.082 0.000 1.181 174 A CA -0.185 51.928 52.037 0.127 0.000 0.831 174 A CB 0.013 19.035 19.000 0.038 0.000 1.102 174 A HN 0.808 nan 8.150 nan 0.000 0.513 175 N N 1.972 120.748 118.700 0.128 0.000 2.407 175 N HA 0.313 5.057 4.740 0.007 0.000 0.277 175 N C -1.602 173.980 175.510 0.120 0.000 0.995 175 N CA -0.522 52.583 53.050 0.092 0.000 0.903 175 N CB 1.233 39.771 38.487 0.085 0.000 1.218 175 N HN 0.455 nan 8.380 nan 0.000 0.487 176 D N 3.221 123.694 120.400 0.121 0.000 2.435 176 D HA 0.029 4.673 4.640 0.007 0.000 0.230 176 D C 1.566 177.984 176.300 0.196 0.000 1.215 176 D CA -0.106 53.993 54.000 0.166 0.000 0.947 176 D CB 0.622 41.520 40.800 0.163 0.000 1.048 176 D HN 0.450 nan 8.370 nan 0.000 0.512 177 V N 0.730 120.736 119.914 0.154 0.000 2.809 177 V HA -0.031 4.093 4.120 0.007 0.000 0.256 177 V C 1.009 177.215 176.094 0.186 0.000 1.080 177 V CA 1.074 63.477 62.300 0.171 0.000 1.102 177 V CB -0.993 30.893 31.823 0.104 0.000 0.705 177 V HN 0.480 nan 8.190 nan 0.000 0.475 178 T N -4.056 110.503 114.554 0.009 0.000 2.887 178 T HA 0.677 5.031 4.350 0.007 0.000 0.292 178 T C -3.203 171.103 174.700 -0.655 0.000 1.087 178 T CA -2.154 59.736 62.100 -0.350 0.000 1.009 178 T CB 1.895 70.611 68.868 -0.253 0.000 1.203 178 T HN 0.068 nan 8.240 nan 0.000 0.518 179 P HA 0.307 nan 4.420 nan 0.000 0.271 179 P C -2.508 174.540 177.300 -0.420 0.000 1.233 179 P CA -0.922 61.627 63.100 -0.919 0.000 0.789 179 P CB -0.824 30.255 31.700 -1.034 0.000 0.951 180 P HA 0.065 nan 4.420 nan 0.000 0.258 180 P C 0.268 177.459 177.300 -0.182 0.000 1.172 180 P CA 0.902 63.846 63.100 -0.259 0.000 0.762 180 P CB 0.068 31.639 31.700 -0.215 0.000 0.764 181 G N 2.295 111.023 108.800 -0.120 0.000 2.521 181 G HA2 0.218 4.182 3.960 0.007 0.000 0.323 181 G HA3 0.218 4.182 3.960 0.007 0.000 0.323 181 G C 0.717 175.603 174.900 -0.023 0.000 1.211 181 G CA -0.615 44.437 45.100 -0.080 0.000 0.979 181 G HN 0.384 nan 8.290 nan 0.000 0.490 182 K N -0.668 119.719 120.400 -0.022 0.000 2.044 182 K HA -0.082 4.242 4.320 0.007 0.000 0.210 182 K C 1.156 177.786 176.600 0.049 0.000 1.049 182 K CA 1.011 57.303 56.287 0.007 0.000 0.927 182 K CB 0.033 32.534 32.500 0.001 0.000 0.713 182 K HN 0.195 nan 8.250 nan 0.000 0.443 183 R N 0.029 120.567 120.500 0.064 0.000 2.831 183 R HA 0.041 4.385 4.340 0.007 0.000 0.337 183 R C 0.673 177.083 176.300 0.184 0.000 1.200 183 R CA 0.054 56.234 56.100 0.132 0.000 1.088 183 R CB -0.418 29.996 30.300 0.190 0.000 1.397 183 R HN 0.400 nan 8.270 nan 0.000 0.581 184 H N 1.259 120.357 119.070 0.048 0.000 2.290 184 H HA -0.083 4.478 4.556 0.007 0.000 0.298 184 H C 1.793 177.191 175.328 0.116 0.000 1.087 184 H CA 2.493 58.576 56.048 0.058 0.000 1.291 184 H CB 0.421 30.195 29.762 0.020 0.000 1.369 184 H HN 0.300 nan 8.280 nan 0.000 0.492 185 A N 0.362 123.285 122.820 0.172 0.000 1.898 185 A HA -0.149 4.175 4.320 0.007 0.000 0.216 185 A C 2.235 179.860 177.584 0.067 0.000 1.181 185 A CA 1.780 53.880 52.037 0.105 0.000 0.620 185 A CB -0.404 18.664 19.000 0.114 0.000 0.819 185 A HN 0.576 nan 8.150 nan 0.000 0.442 186 E N -1.308 118.946 120.200 0.089 0.000 2.110 186 E HA -0.157 4.197 4.350 0.007 0.000 0.193 186 E C 1.675 178.290 176.600 0.025 0.000 0.988 186 E CA 1.311 57.744 56.400 0.055 0.000 0.804 186 E CB -0.375 29.363 29.700 0.063 0.000 0.745 186 E HN 0.750 nan 8.360 nan 0.000 0.458 187 Y N -0.250 120.021 120.300 -0.049 0.000 2.263 187 Y HA -0.134 4.422 4.550 0.010 0.000 0.292 187 Y C 2.082 177.947 175.900 -0.058 0.000 1.130 187 Y CA 1.035 59.096 58.100 -0.065 0.000 1.179 187 Y CB 0.023 38.436 38.460 -0.079 0.000 0.998 187 Y HN 0.059 nan 8.280 nan 0.000 0.532 188 M N -0.980 118.652 119.600 0.055 0.000 2.159 188 M HA -0.189 4.295 4.480 0.007 0.000 0.263 188 M C 1.994 178.361 176.300 0.112 0.000 1.063 188 M CA 1.644 56.996 55.300 0.086 0.000 1.110 188 M CB -1.407 31.190 32.600 -0.006 0.000 1.374 188 M HN 0.163 nan 8.290 nan 0.000 0.411 189 T N 0.276 114.860 114.554 0.049 0.000 2.777 189 T HA -0.092 4.262 4.350 0.007 0.000 0.266 189 T C 1.825 176.524 174.700 -0.003 0.000 1.040 189 T CA 1.859 63.980 62.100 0.036 0.000 1.141 189 T CB -0.260 68.617 68.868 0.015 0.000 0.868 189 T HN 0.391 nan 8.240 nan 0.000 0.444 190 T N 2.475 116.988 114.554 -0.069 0.000 2.708 190 T HA 0.058 4.413 4.350 0.007 0.000 0.266 190 T C 2.005 176.616 174.700 -0.149 0.000 1.037 190 T CA 0.851 62.868 62.100 -0.138 0.000 1.146 190 T CB -0.461 68.248 68.868 -0.264 0.000 0.865 190 T HN 0.221 nan 8.240 nan 0.000 0.435 191 L N 0.740 121.872 121.223 -0.152 0.000 2.046 191 L HA -0.135 4.209 4.340 0.007 0.000 0.208 191 L C 2.937 179.656 176.870 -0.251 0.000 1.077 191 L CA 1.267 55.921 54.840 -0.310 0.000 0.747 191 L CB -1.067 40.783 42.059 -0.348 0.000 0.896 191 L HN 0.294 nan 8.230 nan 0.000 0.432 192 T N -0.957 113.681 114.554 0.140 0.000 2.746 192 T HA -0.250 4.104 4.350 0.007 0.000 0.267 192 T C 1.981 176.747 174.700 0.109 0.000 1.039 192 T CA 1.511 63.798 62.100 0.313 0.000 1.142 192 T CB -0.232 68.809 68.868 0.288 0.000 0.866 192 T HN 0.291 nan 8.240 nan 0.000 0.444 193 R N 0.556 121.068 120.500 0.021 0.000 2.075 193 R HA 0.046 4.390 4.340 0.007 0.000 0.232 193 R C 2.360 178.629 176.300 -0.052 0.000 1.126 193 R CA 1.314 57.407 56.100 -0.011 0.000 0.963 193 R CB -0.211 30.072 30.300 -0.030 0.000 0.858 193 R HN 0.377 nan 8.270 nan 0.000 0.435 194 M N 0.257 119.789 119.600 -0.113 0.000 2.288 194 M HA 0.069 4.553 4.480 0.007 0.000 0.266 194 M C 0.465 176.658 176.300 -0.178 0.000 1.072 194 M CA 0.746 55.959 55.300 -0.145 0.000 1.132 194 M CB 0.271 32.767 32.600 -0.174 0.000 1.386 194 M HN 0.023 nan 8.290 nan 0.000 0.432 195 I N 3.428 123.839 120.570 -0.265 0.000 2.322 195 I HA 0.105 4.280 4.170 0.007 0.000 0.292 195 I C -1.678 174.375 176.117 -0.106 0.000 1.060 195 I CA -1.731 59.390 61.300 -0.299 0.000 1.309 195 I CB 0.537 38.108 38.000 -0.715 0.000 1.415 195 I HN -0.087 nan 8.210 nan 0.000 0.492 196 P HA 0.219 nan 4.420 nan 0.000 0.231 196 P C -0.607 176.716 177.300 0.039 0.000 1.756 196 P CA 0.215 63.310 63.100 -0.007 0.000 0.990 196 P CB 0.044 31.728 31.700 -0.026 0.000 1.973 197 A N 2.177 125.063 122.820 0.111 0.000 2.599 197 A HA 0.640 4.964 4.320 0.007 0.000 0.294 197 A C -3.073 174.671 177.584 0.267 0.000 1.055 197 A CA -1.420 50.717 52.037 0.167 0.000 0.683 197 A CB 1.013 20.117 19.000 0.174 0.000 1.278 197 A HN 0.019 nan 8.150 nan 0.000 0.412 198 P HA 0.300 nan 4.420 nan 0.000 0.271 198 P C -0.463 176.814 177.300 -0.039 0.000 1.216 198 P CA -0.122 63.032 63.100 0.090 0.000 0.771 198 P CB 0.682 32.401 31.700 0.032 0.000 0.864 199 L N 4.526 125.613 121.223 -0.226 0.000 2.385 199 L HA 0.058 4.402 4.340 0.007 0.000 0.281 199 L C 1.014 177.628 176.870 -0.426 0.000 1.106 199 L CA 0.328 54.697 54.840 -0.785 0.000 0.856 199 L CB -0.582 41.044 42.059 -0.722 0.000 1.186 199 L HN 0.320 nan 8.230 nan 0.000 0.453 200 L N 5.068 126.061 121.223 -0.383 0.000 2.313 200 L HA 0.324 4.668 4.340 0.007 0.000 0.214 200 L C 1.147 177.916 176.870 -0.169 0.000 1.119 200 L CA 0.583 55.303 54.840 -0.199 0.000 0.809 200 L CB -0.730 41.247 42.059 -0.136 0.000 0.933 200 L HN 0.894 nan 8.230 nan 0.000 0.449 201 G N -0.214 108.444 108.800 -0.236 0.000 2.321 201 G HA2 0.157 4.121 3.960 0.007 0.000 0.298 201 G HA3 0.157 4.121 3.960 0.007 0.000 0.298 201 G C -1.913 172.893 174.900 -0.156 0.000 1.385 201 G CA -0.696 44.325 45.100 -0.132 0.000 0.856 201 G HN -0.066 nan 8.290 nan 0.000 0.584 202 E N -0.246 119.914 120.200 -0.068 0.000 2.224 202 E HA 0.590 4.944 4.350 0.007 0.000 0.265 202 E C -0.638 175.876 176.600 -0.144 0.000 0.878 202 E CA -0.824 55.528 56.400 -0.081 0.000 0.759 202 E CB 1.435 31.108 29.700 -0.046 0.000 1.164 202 E HN 0.438 nan 8.360 nan 0.000 0.414 203 I N 6.531 127.014 120.570 -0.145 0.000 2.325 203 I HA 0.279 4.453 4.170 0.007 0.000 0.291 203 I C -2.076 173.877 176.117 -0.273 0.000 1.019 203 I CA -2.257 58.868 61.300 -0.291 0.000 1.302 203 I CB 1.101 39.039 38.000 -0.103 0.000 1.401 203 I HN 0.387 nan 8.210 nan 0.000 0.485 204 P HA -0.101 nan 4.420 nan 0.000 0.271 204 P C -0.898 176.367 177.300 -0.058 0.000 1.244 204 P CA -0.330 62.637 63.100 -0.223 0.000 0.793 204 P CB 0.372 31.895 31.700 -0.295 0.000 0.984 205 W N 3.102 124.329 121.300 -0.121 0.000 2.605 205 W HA 0.283 4.944 4.660 0.001 0.000 0.327 205 W C -1.229 175.252 176.519 -0.062 0.000 1.332 205 W CA 0.186 57.485 57.345 -0.076 0.000 1.403 205 W CB -0.571 28.848 29.460 -0.068 0.000 1.452 205 W HN 0.126 nan 8.180 nan 0.000 0.503 206 L N 8.400 129.313 121.223 -0.516 0.000 2.371 206 L HA 0.320 4.665 4.340 0.007 0.000 0.262 206 L C 1.480 177.962 176.870 -0.648 0.000 1.054 206 L CA -0.320 54.201 54.840 -0.531 0.000 0.924 206 L CB 0.459 42.371 42.059 -0.245 0.000 1.295 206 L HN 0.715 nan 8.230 nan 0.000 0.441 207 A N 1.856 124.043 122.820 -1.054 0.000 1.884 207 A HA -0.184 4.141 4.320 0.007 0.000 0.219 207 A C 1.199 178.601 177.584 -0.302 0.000 1.197 207 A CA 1.410 53.022 52.037 -0.708 0.000 0.637 207 A CB -0.150 18.413 19.000 -0.727 0.000 0.827 207 A HN 0.625 nan 8.150 nan 0.000 0.450 208 E N 0.644 120.690 120.200 -0.256 0.000 2.194 208 E HA 0.178 4.532 4.350 0.007 0.000 0.284 208 E C -0.854 175.681 176.600 -0.108 0.000 1.035 208 E CA -0.365 55.952 56.400 -0.139 0.000 0.836 208 E CB 0.070 29.702 29.700 -0.112 0.000 1.070 208 E HN 0.435 nan 8.360 nan 0.000 0.401 209 N N 5.098 123.757 118.700 -0.069 0.000 2.722 209 N HA -0.190 4.555 4.740 0.007 0.000 0.274 209 N C -2.027 173.456 175.510 -0.045 0.000 0.987 209 N CA 0.525 53.549 53.050 -0.043 0.000 0.817 209 N CB -0.423 38.047 38.487 -0.028 0.000 0.921 209 N HN 0.512 nan 8.380 nan 0.000 0.565 210 P HA -0.136 nan 4.420 nan 0.000 0.225 210 P C 0.538 177.832 177.300 -0.011 0.000 1.148 210 P CA 1.141 64.213 63.100 -0.046 0.000 0.779 210 P CB 0.340 32.002 31.700 -0.063 0.000 0.780 211 E N 0.336 120.534 120.200 -0.003 0.000 2.208 211 E HA -0.090 4.265 4.350 0.007 0.000 0.193 211 E C 1.134 177.742 176.600 0.013 0.000 0.988 211 E CA 1.044 57.451 56.400 0.012 0.000 0.828 211 E CB -0.709 29.002 29.700 0.018 0.000 0.763 211 E HN 0.472 nan 8.360 nan 0.000 0.478 212 N N -0.378 118.324 118.700 0.004 0.000 2.187 212 N HA 0.252 4.996 4.740 0.007 0.000 0.212 212 N C -0.557 174.953 175.510 -0.001 0.000 1.152 212 N CA -0.091 52.961 53.050 0.003 0.000 0.872 212 N CB 1.008 39.495 38.487 0.001 0.000 1.025 212 N HN 0.012 nan 8.380 nan 0.000 0.514 213 A N 0.757 123.578 122.820 0.000 0.000 2.322 213 A HA 0.675 5.000 4.320 0.007 0.000 0.269 213 A C 0.318 177.914 177.584 0.021 0.000 1.094 213 A CA -0.537 51.504 52.037 0.006 0.000 0.807 213 A CB 0.345 19.348 19.000 0.005 0.000 1.047 213 A HN 0.239 nan 8.150 nan 0.000 0.487 214 A N 1.766 124.595 122.820 0.015 0.000 2.666 214 A HA 0.454 4.778 4.320 0.007 0.000 0.301 214 A C 1.106 178.699 177.584 0.016 0.000 1.470 214 A CA 0.387 52.421 52.037 -0.004 0.000 1.159 214 A CB -0.968 18.013 19.000 -0.032 0.000 1.116 214 A HN 1.279 nan 8.150 nan 0.000 0.548 215 T N -1.140 113.445 114.554 0.051 0.000 3.010 215 T HA 0.169 4.523 4.350 0.007 0.000 0.257 215 T C 1.697 176.428 174.700 0.051 0.000 1.020 215 T CA 0.747 62.949 62.100 0.169 0.000 0.938 215 T CB 0.283 69.284 68.868 0.222 0.000 1.049 215 T HN 0.589 nan 8.240 nan 0.000 0.522 216 G N 3.248 112.022 108.800 -0.043 0.000 2.475 216 G HA2 -0.301 3.663 3.960 0.007 0.000 0.220 216 G HA3 -0.301 3.663 3.960 0.007 0.000 0.220 216 G C 1.499 176.316 174.900 -0.138 0.000 1.125 216 G CA 1.140 46.194 45.100 -0.077 0.000 0.755 216 G HN 0.765 nan 8.290 nan 0.000 0.565 217 K N -0.660 119.578 120.400 -0.269 0.000 2.280 217 K HA -0.076 4.248 4.320 0.007 0.000 0.202 217 K C 1.654 178.023 176.600 -0.386 0.000 1.047 217 K CA 1.201 57.269 56.287 -0.365 0.000 0.942 217 K CB -0.402 31.801 32.500 -0.494 0.000 0.739 217 K HN 0.380 nan 8.250 nan 0.000 0.457 218 Y N 1.034 121.310 120.300 -0.039 0.000 2.546 218 Y HA 0.209 4.764 4.550 0.008 0.000 0.287 218 Y C 0.428 176.294 175.900 -0.057 0.000 1.158 218 Y CA -0.474 57.602 58.100 -0.041 0.000 1.307 218 Y CB 0.292 38.732 38.460 -0.033 0.000 1.036 218 Y HN -0.000 nan 8.280 nan 0.000 0.532 219 I N 0.848 121.436 120.570 0.030 0.000 2.404 219 I HA 0.154 4.329 4.170 0.007 0.000 0.293 219 I C -0.307 175.788 176.117 -0.036 0.000 0.992 219 I CA -0.906 60.389 61.300 -0.009 0.000 1.149 219 I CB 1.365 39.354 38.000 -0.018 0.000 1.315 219 I HN 0.019 nan 8.210 nan 0.000 0.446 220 N N 5.910 124.586 118.700 -0.039 0.000 2.678 220 N HA 0.148 4.892 4.740 0.007 0.000 0.231 220 N C 0.596 176.091 175.510 -0.024 0.000 1.038 220 N CA -0.349 52.681 53.050 -0.033 0.000 0.932 220 N CB 0.687 39.155 38.487 -0.032 0.000 1.176 220 N HN 0.444 nan 8.380 nan 0.000 0.511 221 L N 3.049 124.262 121.223 -0.016 0.000 2.265 221 L HA 0.037 4.381 4.340 0.007 0.000 0.215 221 L C 1.991 178.890 176.870 0.048 0.000 1.117 221 L CA 1.216 56.063 54.840 0.012 0.000 0.782 221 L CB -0.494 41.574 42.059 0.014 0.000 0.914 221 L HN 0.673 nan 8.230 nan 0.000 0.441 222 A N -1.362 121.480 122.820 0.037 0.000 2.168 222 A HA -0.041 4.284 4.320 0.007 0.000 0.215 222 A C 2.023 179.631 177.584 0.041 0.000 1.152 222 A CA 0.924 52.991 52.037 0.050 0.000 0.716 222 A CB -0.531 18.489 19.000 0.034 0.000 0.794 222 A HN 0.445 nan 8.150 nan 0.000 0.465 223 L N -0.926 120.309 121.223 0.020 0.000 2.509 223 L HA 0.225 4.569 4.340 0.007 0.000 0.222 223 L C 1.101 177.984 176.870 0.020 0.000 1.123 223 L CA -0.148 54.700 54.840 0.013 0.000 0.856 223 L CB -0.293 41.758 42.059 -0.014 0.000 0.985 223 L HN 0.320 nan 8.230 nan 0.000 0.456 224 L N 0.000 121.236 121.223 0.022 0.000 2.949 224 L HA 0.000 4.344 4.340 0.007 0.000 0.249 224 L CA 0.000 54.849 54.840 0.015 0.000 0.813 224 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502