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 1jof_1_G DATA FIRST_RESID 1 DATA SEQUENCE PLHHLXIGTW TPPGAIFTVQ FDDEKLTCKL IKRTEIPQDE PISWXTFDHE DATA SEQUENCE RKNIYGAAXK KWSSFAVKSP TEIVHEASHP IGGHPRANDA DTNTRAIFLL DATA SEQUENCE AAKQPPYAVY ANPFYKFAGY GNVFSVSETG KLEKNVQNYE YQENTGIHGX DATA SEQUENCE VFDPTETYLY SADLTANKLW THRKLASGEV ELVGSVDAPD PGDHPRWVAX DATA SEQUENCE HPTGNYLYAL XEAGNRICEY VIDPATHXPV YTHHSFPLIP PGIPDRDPET DATA SEQUENCE GKGLYRADVC ALTFSGKYXF ASSRANKFEL QGYIAGFKLR DCGSIEKQLF DATA SEQUENCE LSPTPTSGGH SNAVSPCPWS DEWXAITDDQ EGWLEIYRWK DEFLHRVARV DATA SEQUENCE RIPEPGFGXN AIWYD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.022 177.300 -0.463 0.000 1.155 1 P CA 0.000 62.960 63.100 -0.234 0.000 0.800 1 P CB 0.000 31.590 31.700 -0.184 0.000 0.726 2 L N 1.489 122.442 121.223 -0.450 0.000 2.325 2 L HA 0.602 4.942 4.340 -0.000 0.000 0.279 2 L C 0.073 176.535 176.870 -0.681 0.000 1.054 2 L CA -0.735 53.813 54.840 -0.488 0.000 0.804 2 L CB 0.721 42.645 42.059 -0.225 0.000 1.200 2 L HN 0.374 nan 8.230 nan 0.000 0.436 3 H N 0.320 119.283 119.070 -0.178 0.000 2.834 3 H HA 0.575 5.131 4.556 -0.000 0.000 0.369 3 H C -1.199 173.980 175.328 -0.248 0.000 1.174 3 H CA -0.786 55.309 56.048 0.078 0.000 1.165 3 H CB 2.122 32.128 29.762 0.407 0.000 1.820 3 H HN 0.546 nan 8.280 nan 0.000 0.558 4 H N -0.075 119.283 119.070 0.480 0.000 2.806 4 H HA 0.486 5.042 4.556 -0.000 0.000 0.367 4 H C -0.723 174.753 175.328 0.246 0.000 1.136 4 H CA -0.489 55.740 56.048 0.302 0.000 1.178 4 H CB 1.626 31.538 29.762 0.249 0.000 1.718 4 H HN 0.206 nan 8.280 nan 0.000 0.540 8 G N 1.400 110.201 108.800 0.001 0.000 2.795 8 G HA2 0.905 4.865 3.960 -0.000 0.000 0.267 8 G HA3 0.905 4.865 3.960 -0.000 0.000 0.267 8 G C -0.832 174.115 174.900 0.078 0.000 1.362 8 G CA -0.086 45.055 45.100 0.070 0.000 1.048 8 G HN 0.756 nan 8.290 nan 0.000 0.547 9 T N -3.937 110.696 114.554 0.131 0.000 2.883 9 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 9 T C 0.110 174.930 174.700 0.200 0.000 1.117 9 T CA -0.690 61.503 62.100 0.156 0.000 1.006 9 T CB 2.002 71.010 68.868 0.234 0.000 1.191 9 T HN 0.698 nan 8.240 nan 0.000 0.508 10 W N 1.297 122.605 121.300 0.012 0.000 3.003 10 W HA 0.254 4.914 4.660 -0.000 0.000 0.257 10 W C -0.632 175.882 176.519 -0.007 0.000 1.308 10 W CA 0.177 57.514 57.345 -0.012 0.000 1.529 10 W CB 0.224 29.647 29.460 -0.061 0.000 1.115 10 W HN 0.656 nan 8.180 nan 0.000 0.659 11 T N 0.604 115.189 114.554 0.052 0.000 2.896 11 T HA 0.343 4.693 4.350 -0.000 0.000 0.297 11 T C -2.654 172.055 174.700 0.014 0.000 1.108 11 T CA -1.062 61.021 62.100 -0.028 0.000 1.004 11 T CB 2.307 71.225 68.868 0.085 0.000 1.159 11 T HN -0.417 nan 8.240 nan 0.000 0.499 12 P HA 0.282 nan 4.420 nan 0.000 0.272 12 P C -2.520 174.803 177.300 0.039 0.000 1.230 12 P CA -1.203 61.897 63.100 0.001 0.000 0.788 12 P CB -0.113 31.574 31.700 -0.023 0.000 0.949 13 P HA 0.117 nan 4.420 nan 0.000 0.279 13 P C 0.030 177.347 177.300 0.029 0.000 1.239 13 P CA -0.030 63.083 63.100 0.022 0.000 0.789 13 P CB 0.602 32.313 31.700 0.017 0.000 0.933 14 G N 1.639 110.437 108.800 -0.002 0.000 2.432 14 G HA2 0.460 4.420 3.960 -0.000 0.000 0.239 14 G HA3 0.460 4.420 3.960 -0.000 0.000 0.239 14 G C -0.547 174.321 174.900 -0.054 0.000 1.291 14 G CA 0.058 45.151 45.100 -0.011 0.000 0.863 14 G HN 0.772 nan 8.290 nan 0.000 0.560 15 A N 1.574 124.346 122.820 -0.081 0.000 2.599 15 A HA 0.620 4.940 4.320 -0.000 0.000 0.294 15 A C -0.995 176.404 177.584 -0.308 0.000 1.055 15 A CA -0.653 51.223 52.037 -0.269 0.000 0.683 15 A CB 0.934 19.665 19.000 -0.449 0.000 1.278 15 A HN 0.700 nan 8.150 nan 0.000 0.412 16 I N 1.449 121.763 120.570 -0.428 0.000 2.362 16 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 16 I C -1.227 174.673 176.117 -0.361 0.000 0.994 16 I CA -0.318 60.800 61.300 -0.302 0.000 1.158 16 I CB 1.317 39.094 38.000 -0.372 0.000 1.315 16 I HN 0.533 nan 8.210 nan 0.000 0.451 17 F N 3.456 123.395 119.950 -0.019 0.000 2.420 17 F HA 0.391 4.918 4.527 -0.000 0.000 0.342 17 F C 0.634 176.428 175.800 -0.010 0.000 1.113 17 F CA -0.516 57.482 58.000 -0.003 0.000 1.059 17 F CB 1.607 40.642 39.000 0.058 0.000 1.128 17 F HN 0.247 nan 8.300 nan 0.000 0.475 18 T N 3.541 118.170 114.554 0.125 0.000 2.756 18 T HA 0.500 4.850 4.350 -0.000 0.000 0.290 18 T C -0.377 174.396 174.700 0.121 0.000 0.985 18 T CA -0.508 61.650 62.100 0.097 0.000 0.955 18 T CB 0.934 69.825 68.868 0.039 0.000 0.930 18 T HN 0.232 nan 8.240 nan 0.000 0.451 19 V N 4.022 124.004 119.914 0.114 0.000 2.483 19 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 19 V C 0.101 176.237 176.094 0.070 0.000 1.035 19 V CA -0.819 61.527 62.300 0.076 0.000 0.896 19 V CB 1.792 33.638 31.823 0.038 0.000 0.986 19 V HN 0.794 nan 8.190 nan 0.000 0.447 20 Q N 3.294 123.116 119.800 0.037 0.000 2.293 20 Q HA 0.511 4.851 4.340 -0.000 0.000 0.261 20 Q C -1.704 174.302 176.000 0.011 0.000 0.960 20 Q CA -0.574 55.181 55.803 -0.081 0.000 0.882 20 Q CB 1.509 30.207 28.738 -0.067 0.000 1.275 20 Q HN 0.648 nan 8.270 nan 0.000 0.445 21 F N 4.326 124.174 119.950 -0.169 0.000 2.427 21 F HA 0.341 4.868 4.527 -0.000 0.000 0.348 21 F C -1.164 174.579 175.800 -0.094 0.000 1.125 21 F CA -1.279 56.664 58.000 -0.095 0.000 0.989 21 F CB 1.437 40.409 39.000 -0.047 0.000 1.165 21 F HN 0.491 nan 8.300 nan 0.000 0.442 22 D N 5.241 125.271 120.400 -0.618 0.000 2.380 22 D HA 0.101 4.741 4.640 -0.000 0.000 0.230 22 D C 0.438 176.143 176.300 -0.992 0.000 1.154 22 D CA -0.116 53.513 54.000 -0.619 0.000 0.859 22 D CB 1.009 41.629 40.800 -0.300 0.000 1.045 22 D HN 0.714 nan 8.370 nan 0.000 0.495 23 D N 2.225 122.045 120.400 -0.966 0.000 2.363 23 D HA -0.091 4.549 4.640 -0.000 0.000 0.226 23 D C 0.994 177.160 176.300 -0.224 0.000 1.020 23 D CA 0.685 54.212 54.000 -0.788 0.000 0.892 23 D CB 0.254 40.821 40.800 -0.388 0.000 0.900 23 D HN 0.475 nan 8.370 nan 0.000 0.531 24 E N -0.107 119.979 120.200 -0.190 0.000 2.175 24 E HA 0.125 4.474 4.350 -0.000 0.000 0.195 24 E C 1.595 178.170 176.600 -0.043 0.000 0.934 24 E CA 0.154 56.521 56.400 -0.055 0.000 0.870 24 E CB 0.330 29.998 29.700 -0.053 0.000 0.838 24 E HN 0.076 nan 8.360 nan 0.000 0.474 25 K N 0.448 120.795 120.400 -0.087 0.000 2.365 25 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 25 K C -0.042 176.546 176.600 -0.019 0.000 1.042 25 K CA 0.169 56.430 56.287 -0.044 0.000 0.987 25 K CB 0.375 32.843 32.500 -0.052 0.000 0.779 25 K HN 0.074 nan 8.250 nan 0.000 0.484 26 L N 2.277 123.464 121.223 -0.060 0.000 3.632 26 L HA -0.217 4.123 4.340 -0.000 0.000 0.510 26 L C -0.204 176.737 176.870 0.118 0.000 1.299 26 L CA 0.438 55.317 54.840 0.065 0.000 0.829 26 L CB -2.280 39.871 42.059 0.154 0.000 1.559 26 L HN 0.349 nan 8.230 nan 0.000 0.857 27 T N -3.604 110.994 114.554 0.073 0.000 2.901 27 T HA 0.773 5.123 4.350 -0.000 0.000 0.293 27 T C -0.352 174.447 174.700 0.165 0.000 1.084 27 T CA -0.740 61.419 62.100 0.098 0.000 1.008 27 T CB 2.687 71.573 68.868 0.029 0.000 1.170 27 T HN 0.152 nan 8.240 nan 0.000 0.509 28 C N 1.121 120.495 119.300 0.124 0.000 2.547 28 C HA 1.031 5.491 4.460 -0.000 0.000 0.313 28 C C 0.082 175.107 174.990 0.057 0.000 1.191 28 C CA -0.421 58.664 59.018 0.112 0.000 1.474 28 C CB 0.639 28.439 27.740 0.100 0.000 2.081 28 C HN 1.375 nan 8.230 nan 0.000 0.476 29 K N 1.985 122.408 120.400 0.038 0.000 2.501 29 K HA 0.768 5.088 4.320 -0.000 0.000 0.252 29 K C -1.229 175.381 176.600 0.016 0.000 0.934 29 K CA -0.552 55.745 56.287 0.017 0.000 0.797 29 K CB 1.346 33.853 32.500 0.011 0.000 1.270 29 K HN 0.771 nan 8.250 nan 0.000 0.431 30 L N 3.421 124.642 121.223 -0.004 0.000 2.319 30 L HA 0.542 4.882 4.340 -0.000 0.000 0.280 30 L C 0.843 177.729 176.870 0.026 0.000 1.099 30 L CA -0.154 54.691 54.840 0.008 0.000 0.828 30 L CB 0.432 42.474 42.059 -0.028 0.000 1.150 30 L HN 0.826 nan 8.230 nan 0.000 0.442 31 I N 0.821 121.420 120.570 0.048 0.000 4.154 31 I HA 0.516 4.686 4.170 -0.000 0.000 0.334 31 I C -0.207 175.922 176.117 0.021 0.000 1.371 31 I CA -0.342 60.981 61.300 0.039 0.000 1.110 31 I CB 0.148 38.188 38.000 0.066 0.000 1.085 31 I HN 0.556 nan 8.210 nan 0.000 0.398 32 K N 1.897 122.309 120.400 0.021 0.000 2.584 32 K HA 0.385 4.704 4.320 -0.000 0.000 0.260 32 K C -1.526 175.032 176.600 -0.071 0.000 0.949 32 K CA -0.427 55.845 56.287 -0.025 0.000 0.888 32 K CB 1.465 33.940 32.500 -0.042 0.000 1.330 32 K HN 0.240 nan 8.250 nan 0.000 0.432 33 R N 3.045 123.460 120.500 -0.143 0.000 2.310 33 R HA 0.458 4.798 4.340 -0.000 0.000 0.316 33 R C -1.015 175.102 176.300 -0.306 0.000 1.004 33 R CA -0.330 55.555 56.100 -0.358 0.000 0.900 33 R CB 1.098 31.216 30.300 -0.303 0.000 1.152 33 R HN 0.630 nan 8.270 nan 0.000 0.513 34 T N 3.693 118.046 114.554 -0.336 0.000 2.728 34 T HA 0.078 4.428 4.350 -0.000 0.000 0.296 34 T C -0.271 174.283 174.700 -0.243 0.000 0.940 34 T CA -0.286 61.676 62.100 -0.230 0.000 1.013 34 T CB 1.040 69.789 68.868 -0.198 0.000 0.912 34 T HN 0.535 nan 8.240 nan 0.000 0.484 35 E N 3.527 123.632 120.200 -0.158 0.000 2.373 35 E HA 0.416 4.766 4.350 -0.000 0.000 0.267 35 E C -0.185 176.373 176.600 -0.070 0.000 1.032 35 E CA -0.372 55.955 56.400 -0.123 0.000 0.889 35 E CB 0.488 30.142 29.700 -0.077 0.000 0.984 35 E HN 0.665 nan 8.360 nan 0.000 0.425 36 I N -0.057 120.474 120.570 -0.065 0.000 3.191 36 I HA 0.525 4.695 4.170 -0.000 0.000 0.313 36 I C -2.591 173.489 176.117 -0.060 0.000 1.193 36 I CA -3.172 58.116 61.300 -0.019 0.000 0.968 36 I CB 1.811 39.827 38.000 0.027 0.000 1.262 36 I HN 0.295 nan 8.210 nan 0.000 0.456 37 P HA -0.039 nan 4.420 nan 0.000 0.255 37 P C 0.743 178.010 177.300 -0.056 0.000 1.141 37 P CA 1.084 64.129 63.100 -0.092 0.000 0.767 37 P CB 0.566 32.182 31.700 -0.141 0.000 0.726 38 Q N 3.986 123.763 119.800 -0.039 0.000 2.173 38 Q HA -0.245 4.095 4.340 -0.000 0.000 0.208 38 Q C 1.241 177.221 176.000 -0.032 0.000 0.989 38 Q CA 2.251 58.036 55.803 -0.030 0.000 0.872 38 Q CB -1.145 27.580 28.738 -0.022 0.000 0.909 38 Q HN 0.717 nan 8.270 nan 0.000 0.420 39 D N -1.554 118.823 120.400 -0.039 0.000 2.388 39 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 39 D C -0.224 176.042 176.300 -0.057 0.000 1.133 39 D CA 0.115 54.087 54.000 -0.047 0.000 0.831 39 D CB 0.164 40.938 40.800 -0.044 0.000 0.962 39 D HN 0.703 nan 8.370 nan 0.000 0.502 40 E N 1.833 122.003 120.200 -0.051 0.000 3.582 40 E HA 0.184 4.534 4.350 -0.000 0.000 0.217 40 E C -2.396 174.190 176.600 -0.024 0.000 1.092 40 E CA -1.681 54.691 56.400 -0.046 0.000 1.365 40 E CB 1.031 30.704 29.700 -0.045 0.000 1.278 40 E HN 0.282 nan 8.360 nan 0.000 0.439 41 P HA 0.029 nan 4.420 nan 0.000 0.269 41 P C -0.145 177.159 177.300 0.007 0.000 1.209 41 P CA 0.260 63.356 63.100 -0.008 0.000 0.776 41 P CB 1.113 32.804 31.700 -0.016 0.000 0.876 42 I N 2.307 122.898 120.570 0.035 0.000 2.306 42 I HA 0.049 4.219 4.170 -0.000 0.000 0.288 42 I C 1.585 177.767 176.117 0.108 0.000 1.036 42 I CA -0.152 61.186 61.300 0.064 0.000 1.221 42 I CB 0.929 38.945 38.000 0.027 0.000 1.385 42 I HN 0.335 nan 8.210 nan 0.000 0.472 43 S N 5.726 121.534 115.700 0.179 0.000 2.527 43 S HA 0.063 4.533 4.470 -0.000 0.000 0.222 43 S C 0.190 175.046 174.600 0.427 0.000 0.985 43 S CA -0.149 58.239 58.200 0.314 0.000 0.921 43 S CB 0.370 63.813 63.200 0.404 0.000 0.772 43 S HN 0.761 nan 8.310 nan 0.000 0.529 47 F N 2.766 122.795 119.950 0.132 0.000 2.378 47 F HA 0.454 4.981 4.527 -0.000 0.000 0.325 47 F C 1.265 177.152 175.800 0.146 0.000 1.097 47 F CA -0.422 57.629 58.000 0.084 0.000 1.079 47 F CB 0.973 40.064 39.000 0.152 0.000 1.240 47 F HN 0.696 nan 8.300 nan 0.000 0.519 48 D N -0.022 120.559 120.400 0.303 0.000 2.440 48 D HA -0.035 4.605 4.640 -0.000 0.000 0.269 48 D C 1.253 177.749 176.300 0.328 0.000 1.249 48 D CA -0.118 54.108 54.000 0.377 0.000 1.055 48 D CB -0.215 40.778 40.800 0.321 0.000 1.104 48 D HN 0.694 nan 8.370 nan 0.000 0.561 49 H N -1.183 117.989 119.070 0.170 0.000 2.489 49 H HA -0.007 4.549 4.556 -0.000 0.000 0.293 49 H C 0.188 175.551 175.328 0.060 0.000 1.066 49 H CA 1.206 57.326 56.048 0.120 0.000 1.305 49 H CB -0.090 29.715 29.762 0.072 0.000 1.386 49 H HN 0.586 nan 8.280 nan 0.000 0.551 50 E N 0.343 120.300 120.200 -0.405 0.000 2.603 50 E HA 0.202 4.552 4.350 -0.000 0.000 0.211 50 E C -0.017 176.459 176.600 -0.206 0.000 0.995 50 E CA -0.420 55.780 56.400 -0.332 0.000 0.990 50 E CB 0.684 30.102 29.700 -0.470 0.000 1.036 50 E HN 0.228 nan 8.360 nan 0.000 0.475 51 R N 0.478 120.905 120.500 -0.122 0.000 3.641 51 R HA -0.230 4.110 4.340 -0.000 0.000 0.286 51 R C 0.669 176.956 176.300 -0.021 0.000 1.153 51 R CA 0.679 56.646 56.100 -0.222 0.000 0.775 51 R CB -1.150 28.759 30.300 -0.652 0.000 1.215 51 R HN 0.103 nan 8.270 nan 0.000 0.474 52 K N -0.198 120.213 120.400 0.019 0.000 2.361 52 K HA 0.139 4.458 4.320 -0.000 0.000 0.194 52 K C 0.338 177.001 176.600 0.104 0.000 1.032 52 K CA 0.332 56.654 56.287 0.058 0.000 1.048 52 K CB 0.337 32.826 32.500 -0.018 0.000 0.842 52 K HN 0.225 nan 8.250 nan 0.000 0.526 53 N N 0.463 119.223 118.700 0.100 0.000 2.284 53 N HA 0.389 5.129 4.740 -0.000 0.000 0.289 53 N C -1.220 174.237 175.510 -0.088 0.000 1.179 53 N CA -0.523 52.519 53.050 -0.014 0.000 0.774 53 N CB 2.490 40.873 38.487 -0.174 0.000 1.548 53 N HN -0.130 nan 8.380 nan 0.000 0.473 54 I N 1.940 122.425 120.570 -0.142 0.000 2.436 54 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 54 I C -1.045 174.986 176.117 -0.143 0.000 1.010 54 I CA -0.643 60.518 61.300 -0.232 0.000 1.098 54 I CB 1.190 39.063 38.000 -0.211 0.000 1.266 54 I HN 0.377 nan 8.210 nan 0.000 0.434 55 Y N 3.622 124.010 120.300 0.146 0.000 2.409 55 Y HA 0.738 5.288 4.550 -0.000 0.000 0.339 55 Y C 0.695 176.703 175.900 0.181 0.000 1.033 55 Y CA -0.948 57.263 58.100 0.186 0.000 1.094 55 Y CB 2.157 40.699 38.460 0.136 0.000 1.210 55 Y HN 0.539 nan 8.280 nan 0.000 0.456 56 G N 0.288 109.344 108.800 0.427 0.000 2.620 56 G HA2 0.598 4.558 3.960 -0.000 0.000 0.301 56 G HA3 0.598 4.558 3.960 -0.000 0.000 0.301 56 G C -1.598 173.564 174.900 0.436 0.000 1.347 56 G CA -1.066 44.242 45.100 0.347 0.000 0.971 56 G HN 0.793 nan 8.290 nan 0.000 0.488 57 A N 0.488 123.566 122.820 0.431 0.000 2.343 57 A HA 0.785 5.105 4.320 -0.000 0.000 0.305 57 A C 0.628 178.275 177.584 0.105 0.000 1.308 57 A CA 0.407 52.653 52.037 0.349 0.000 0.949 57 A CB -0.035 19.256 19.000 0.484 0.000 1.148 57 A HN 1.730 nan 8.150 nan 0.000 0.545 61 K N -0.250 119.992 120.400 -0.262 0.000 2.395 61 K HA 0.465 4.785 4.320 -0.000 0.000 0.245 61 K C -0.865 175.544 176.600 -0.318 0.000 1.017 61 K CA -0.398 55.758 56.287 -0.218 0.000 0.852 61 K CB 1.207 33.668 32.500 -0.065 0.000 1.311 61 K HN -0.073 nan 8.250 nan 0.000 0.452 62 W N 1.524 122.860 121.300 0.060 0.000 2.338 62 W HA 0.250 4.910 4.660 -0.000 0.000 0.315 62 W C 0.257 176.776 176.519 -0.000 0.000 1.005 62 W CA -0.596 56.751 57.345 0.003 0.000 1.380 62 W CB 1.437 30.797 29.460 -0.166 0.000 1.235 62 W HN 0.464 nan 8.180 nan 0.000 0.409 63 S N 1.456 117.323 115.700 0.279 0.000 2.654 63 S HA 0.747 5.217 4.470 -0.000 0.000 0.283 63 S C -0.369 174.375 174.600 0.240 0.000 1.180 63 S CA -0.821 57.494 58.200 0.192 0.000 1.021 63 S CB 2.011 65.310 63.200 0.166 0.000 1.018 63 S HN 0.233 nan 8.310 nan 0.000 0.532 64 S N 0.632 116.345 115.700 0.021 0.000 2.557 64 S HA 0.769 5.239 4.470 -0.000 0.000 0.291 64 S C -1.851 172.649 174.600 -0.167 0.000 1.116 64 S CA -0.701 57.587 58.200 0.147 0.000 0.992 64 S CB 0.077 63.400 63.200 0.206 0.000 1.028 64 S HN 0.546 nan 8.310 nan 0.000 0.484 65 F N 2.043 122.061 119.950 0.113 0.000 2.556 65 F HA 0.715 5.242 4.527 -0.000 0.000 0.314 65 F C 0.355 176.174 175.800 0.032 0.000 1.106 65 F CA -0.870 57.177 58.000 0.080 0.000 0.911 65 F CB 1.835 40.865 39.000 0.050 0.000 1.190 65 F HN 0.661 nan 8.300 nan 0.000 0.448 66 A N 1.930 124.875 122.820 0.208 0.000 2.309 66 A HA 0.763 5.083 4.320 -0.000 0.000 0.298 66 A C -1.006 176.657 177.584 0.132 0.000 1.165 66 A CA -0.562 51.554 52.037 0.132 0.000 0.821 66 A CB 0.719 19.770 19.000 0.086 0.000 1.102 66 A HN 0.576 nan 8.150 nan 0.000 0.500 67 V N 2.904 122.890 119.914 0.121 0.000 2.376 67 V HA 0.528 4.648 4.120 -0.000 0.000 0.287 67 V C 1.104 177.246 176.094 0.078 0.000 1.015 67 V CA 0.130 62.489 62.300 0.098 0.000 0.834 67 V CB 0.617 32.546 31.823 0.176 0.000 1.001 67 V HN 1.161 nan 8.190 nan 0.000 0.428 68 K N 2.964 123.381 120.400 0.029 0.000 2.211 68 K HA 0.413 4.733 4.320 -0.000 0.000 0.201 68 K C 0.901 177.511 176.600 0.018 0.000 1.052 68 K CA 1.184 57.487 56.287 0.028 0.000 0.973 68 K CB 0.238 32.744 32.500 0.010 0.000 0.766 68 K HN 0.967 nan 8.250 nan 0.000 0.466 69 S N -2.903 112.753 115.700 -0.073 0.000 2.636 69 S HA 0.448 4.917 4.470 -0.000 0.000 0.268 69 S C -2.691 171.676 174.600 -0.388 0.000 1.159 69 S CA -0.278 57.826 58.200 -0.160 0.000 0.815 69 S CB 1.428 64.567 63.200 -0.101 0.000 1.130 69 S HN -0.077 nan 8.310 nan 0.000 0.471 70 P HA -0.050 nan 4.420 nan 0.000 0.218 70 P C 1.214 178.355 177.300 -0.264 0.000 1.146 70 P CA 2.112 64.900 63.100 -0.520 0.000 0.813 70 P CB -0.216 31.105 31.700 -0.632 0.000 0.778 71 T N -5.502 108.935 114.554 -0.195 0.000 3.054 71 T HA 0.203 4.553 4.350 -0.000 0.000 0.255 71 T C 0.358 175.001 174.700 -0.095 0.000 1.035 71 T CA -0.159 61.870 62.100 -0.117 0.000 0.941 71 T CB -0.247 68.572 68.868 -0.082 0.000 1.026 71 T HN 0.042 nan 8.240 nan 0.000 0.533 72 E N 1.357 121.496 120.200 -0.102 0.000 2.346 72 E HA 0.516 4.866 4.350 -0.000 0.000 0.239 72 E C -1.147 175.429 176.600 -0.041 0.000 0.943 72 E CA -0.329 56.036 56.400 -0.058 0.000 0.751 72 E CB 1.150 30.824 29.700 -0.043 0.000 1.241 72 E HN 0.504 nan 8.360 nan 0.000 0.423 73 I N 2.690 123.245 120.570 -0.025 0.000 2.418 73 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 73 I C -0.699 175.483 176.117 0.108 0.000 1.008 73 I CA -1.121 60.192 61.300 0.021 0.000 1.104 73 I CB 1.770 39.732 38.000 -0.063 0.000 1.264 73 I HN 0.124 nan 8.210 nan 0.000 0.438 74 V N 5.265 125.287 119.914 0.179 0.000 2.409 74 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 74 V C 0.123 176.385 176.094 0.279 0.000 1.020 74 V CA -0.679 61.741 62.300 0.199 0.000 0.848 74 V CB 1.547 33.428 31.823 0.097 0.000 0.990 74 V HN 0.688 nan 8.190 nan 0.000 0.430 75 H N 4.142 123.302 119.070 0.150 0.000 3.004 75 H HA 0.118 4.674 4.556 -0.000 0.000 0.316 75 H C 0.505 175.714 175.328 -0.198 0.000 1.014 75 H CA 0.431 56.359 56.048 -0.201 0.000 1.454 75 H CB 0.857 30.527 29.762 -0.153 0.000 1.472 75 H HN 0.793 nan 8.280 nan 0.000 0.571 76 E N 2.998 122.934 120.200 -0.441 0.000 2.485 76 E HA 0.292 4.642 4.350 -0.000 0.000 0.213 76 E C -0.573 175.741 176.600 -0.476 0.000 0.923 76 E CA 0.078 56.262 56.400 -0.359 0.000 1.054 76 E CB 1.076 30.698 29.700 -0.129 0.000 1.077 76 E HN 0.673 nan 8.360 nan 0.000 0.509 77 A N 0.384 122.829 122.820 -0.625 0.000 2.569 77 A HA 0.551 4.871 4.320 -0.000 0.000 0.292 77 A C -1.333 176.141 177.584 -0.183 0.000 1.032 77 A CA -0.592 51.192 52.037 -0.421 0.000 0.669 77 A CB 1.679 20.562 19.000 -0.195 0.000 1.290 77 A HN -0.061 nan 8.150 nan 0.000 0.422 78 S N 1.381 116.964 115.700 -0.195 0.000 2.750 78 S HA 0.519 4.989 4.470 -0.000 0.000 0.276 78 S C -1.084 173.396 174.600 -0.199 0.000 1.165 78 S CA -0.521 57.648 58.200 -0.052 0.000 1.047 78 S CB 0.479 63.721 63.200 0.071 0.000 1.056 78 S HN 0.631 nan 8.310 nan 0.000 0.481 79 H N 3.195 122.297 119.070 0.053 0.000 2.483 79 H HA 0.458 5.014 4.556 -0.000 0.000 0.338 79 H C -2.377 173.066 175.328 0.192 0.000 1.152 79 H CA -1.741 54.389 56.048 0.137 0.000 1.264 79 H CB 1.347 31.216 29.762 0.178 0.000 1.510 79 H HN 0.326 nan 8.280 nan 0.000 0.530 80 P HA 0.189 nan 4.420 nan 0.000 0.278 80 P C 0.083 177.586 177.300 0.337 0.000 1.266 80 P CA -0.453 62.770 63.100 0.204 0.000 0.807 80 P CB 1.333 33.115 31.700 0.138 0.000 1.094 81 I N 0.340 121.029 120.570 0.200 0.000 2.496 81 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 81 I C 1.418 177.688 176.117 0.255 0.000 1.080 81 I CA 0.224 61.712 61.300 0.314 0.000 1.404 81 I CB 0.304 38.401 38.000 0.161 0.000 1.403 81 I HN 0.380 nan 8.210 nan 0.000 0.539 82 G N 3.070 112.031 108.800 0.267 0.000 2.511 82 G HA2 0.649 4.609 3.960 -0.000 0.000 0.316 82 G HA3 0.649 4.609 3.960 -0.000 0.000 0.316 82 G C 0.255 175.147 174.900 -0.013 0.000 1.210 82 G CA 0.116 45.254 45.100 0.064 0.000 0.969 82 G HN 0.996 nan 8.290 nan 0.000 0.492 83 G N -0.646 108.030 108.800 -0.207 0.000 3.050 83 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.234 83 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.234 83 G C 0.196 174.766 174.900 -0.550 0.000 1.521 83 G CA 0.331 45.085 45.100 -0.577 0.000 1.090 83 G HN 1.172 nan 8.290 nan 0.000 0.556 84 H N 3.660 122.528 119.070 -0.338 0.000 2.764 84 H HA 0.441 4.997 4.556 -0.000 0.000 0.341 84 H C -0.807 174.443 175.328 -0.131 0.000 1.072 84 H CA -0.321 55.649 56.048 -0.129 0.000 1.444 84 H CB 1.461 31.317 29.762 0.156 0.000 1.458 84 H HN 0.153 nan 8.280 nan 0.000 0.572 85 P HA -0.205 nan 4.420 nan 0.000 0.215 85 P C 0.818 178.105 177.300 -0.022 0.000 1.157 85 P CA 1.707 64.739 63.100 -0.112 0.000 0.874 85 P CB 0.212 31.788 31.700 -0.206 0.000 0.790 86 R N -0.700 119.827 120.500 0.045 0.000 2.316 86 R HA 0.141 4.481 4.340 -0.000 0.000 0.202 86 R C 2.124 178.309 176.300 -0.192 0.000 1.029 86 R CA 0.692 56.633 56.100 -0.265 0.000 1.018 86 R CB -0.692 29.097 30.300 -0.851 0.000 0.888 86 R HN 0.152 nan 8.270 nan 0.000 0.471 87 A N 1.935 124.755 122.820 -0.001 0.000 1.948 87 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 87 A C 1.699 179.317 177.584 0.058 0.000 1.177 87 A CA 1.476 53.577 52.037 0.107 0.000 0.636 87 A CB -0.286 18.811 19.000 0.162 0.000 0.815 87 A HN 0.280 nan 8.150 nan 0.000 0.449 88 N N 0.394 119.107 118.700 0.021 0.000 2.422 88 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 88 N C -0.677 174.826 175.510 -0.011 0.000 1.080 88 N CA 0.224 53.279 53.050 0.007 0.000 0.893 88 N CB -0.112 38.381 38.487 0.010 0.000 0.973 88 N HN 0.397 nan 8.380 nan 0.000 0.456 89 D N 0.774 121.156 120.400 -0.029 0.000 2.525 89 D HA -0.000 4.639 4.640 -0.000 0.000 0.235 89 D C 1.020 177.312 176.300 -0.014 0.000 1.137 89 D CA 0.098 54.079 54.000 -0.032 0.000 0.868 89 D CB 0.831 41.598 40.800 -0.055 0.000 1.180 89 D HN 0.099 nan 8.370 nan 0.000 0.465 90 A N 2.752 125.563 122.820 -0.016 0.000 2.172 90 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 90 A C 1.368 178.947 177.584 -0.008 0.000 1.154 90 A CA 0.939 52.967 52.037 -0.015 0.000 0.701 90 A CB -0.172 18.817 19.000 -0.018 0.000 0.789 90 A HN 0.661 nan 8.150 nan 0.000 0.465 91 D N -0.360 120.039 120.400 -0.001 0.000 2.349 91 D HA -0.024 4.616 4.640 -0.000 0.000 0.214 91 D C 0.421 176.743 176.300 0.037 0.000 1.063 91 D CA 0.808 54.814 54.000 0.010 0.000 0.847 91 D CB -0.297 40.508 40.800 0.009 0.000 0.933 91 D HN 0.377 nan 8.370 nan 0.000 0.513 92 T N -0.743 113.845 114.554 0.057 0.000 2.918 92 T HA 0.242 4.592 4.350 -0.000 0.000 0.286 92 T C 0.851 175.600 174.700 0.082 0.000 1.026 92 T CA -0.869 61.312 62.100 0.134 0.000 1.031 92 T CB 1.611 70.631 68.868 0.255 0.000 1.046 92 T HN -0.087 nan 8.240 nan 0.000 0.479 93 N N 0.399 119.133 118.700 0.057 0.000 2.461 93 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 93 N C 0.131 175.679 175.510 0.063 0.000 1.134 93 N CA -0.184 52.848 53.050 -0.030 0.000 0.878 93 N CB -0.751 37.638 38.487 -0.163 0.000 0.972 93 N HN 0.617 nan 8.380 nan 0.000 0.456 94 T N 1.379 116.030 114.554 0.161 0.000 2.933 94 T HA -0.021 4.328 4.350 -0.000 0.000 0.306 94 T C 0.140 174.950 174.700 0.184 0.000 1.045 94 T CA 0.181 62.413 62.100 0.220 0.000 1.143 94 T CB 0.594 69.594 68.868 0.220 0.000 1.003 94 T HN 0.351 nan 8.240 nan 0.000 0.540 95 R N 1.031 121.685 120.500 0.257 0.000 2.604 95 R HA 0.574 4.913 4.340 -0.000 0.000 0.281 95 R C -0.989 175.327 176.300 0.028 0.000 1.020 95 R CA -0.812 55.367 56.100 0.132 0.000 0.899 95 R CB 1.269 31.726 30.300 0.262 0.000 1.205 95 R HN 0.711 nan 8.270 nan 0.000 0.450 96 A N 4.197 126.869 122.820 -0.247 0.000 2.484 96 A HA 0.162 4.481 4.320 -0.000 0.000 0.268 96 A C 0.365 177.893 177.584 -0.094 0.000 1.114 96 A CA -0.028 51.660 52.037 -0.581 0.000 0.780 96 A CB 0.085 18.196 19.000 -1.482 0.000 1.061 96 A HN 0.748 nan 8.150 nan 0.000 0.505 97 I N 1.611 122.289 120.570 0.181 0.000 3.883 97 I HA 0.383 4.553 4.170 -0.000 0.000 0.305 97 I C -0.228 176.073 176.117 0.307 0.000 1.247 97 I CA 0.488 61.867 61.300 0.132 0.000 1.350 97 I CB 0.273 38.108 38.000 -0.275 0.000 1.194 97 I HN 0.637 nan 8.210 nan 0.000 0.441 98 F N 0.458 120.561 119.950 0.255 0.000 2.613 98 F HA 0.685 5.212 4.527 -0.000 0.000 0.310 98 F C -1.906 174.048 175.800 0.256 0.000 1.085 98 F CA -1.073 56.990 58.000 0.105 0.000 0.945 98 F CB 1.590 40.483 39.000 -0.178 0.000 1.298 98 F HN -0.314 nan 8.300 nan 0.000 0.455 99 L N 5.092 125.716 121.223 -0.998 0.000 2.482 99 L HA 0.732 5.072 4.340 -0.000 0.000 0.263 99 L C -2.188 174.246 176.870 -0.726 0.000 0.957 99 L CA -0.775 53.746 54.840 -0.531 0.000 0.836 99 L CB 1.910 44.025 42.059 0.094 0.000 1.324 99 L HN 0.674 nan 8.230 nan 0.000 0.406 100 L N 3.820 124.907 121.223 -0.227 0.000 2.438 100 L HA 0.915 5.255 4.340 -0.000 0.000 0.270 100 L C -0.953 176.102 176.870 0.309 0.000 0.972 100 L CA -0.251 54.644 54.840 0.093 0.000 0.831 100 L CB 1.857 44.042 42.059 0.210 0.000 1.273 100 L HN 0.734 nan 8.230 nan 0.000 0.405 101 A N 4.628 127.681 122.820 0.389 0.000 2.256 101 A HA 0.837 5.157 4.320 -0.000 0.000 0.317 101 A C 0.195 178.055 177.584 0.460 0.000 1.318 101 A CA -0.089 52.211 52.037 0.438 0.000 0.894 101 A CB 0.519 19.858 19.000 0.566 0.000 1.165 101 A HN 1.153 nan 8.150 nan 0.000 0.525 102 A N 2.607 125.705 122.820 0.464 0.000 2.531 102 A HA 0.290 4.609 4.320 -0.000 0.000 0.236 102 A C 0.873 178.620 177.584 0.271 0.000 1.062 102 A CA 0.299 52.494 52.037 0.263 0.000 0.760 102 A CB 0.081 19.167 19.000 0.144 0.000 0.995 102 A HN 0.837 nan 8.150 nan 0.000 0.501 103 K N 0.527 121.029 120.400 0.170 0.000 2.358 103 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 103 K C 0.002 176.722 176.600 0.201 0.000 1.025 103 K CA 0.283 56.727 56.287 0.262 0.000 1.104 103 K CB 0.297 32.946 32.500 0.249 0.000 0.855 103 K HN 0.796 nan 8.250 nan 0.000 0.531 104 Q N 0.589 120.352 119.800 -0.061 0.000 2.351 104 Q HA 0.363 4.703 4.340 -0.000 0.000 0.273 104 Q C -2.796 172.721 176.000 -0.804 0.000 1.077 104 Q CA -2.691 52.943 55.803 -0.283 0.000 0.843 104 Q CB 1.076 29.671 28.738 -0.238 0.000 1.367 104 Q HN -0.183 nan 8.270 nan 0.000 0.449 105 P HA -0.044 nan 4.420 nan 0.000 0.265 105 P C -1.847 175.123 177.300 -0.550 0.000 1.187 105 P CA -0.409 62.057 63.100 -1.056 0.000 0.766 105 P CB 0.110 31.479 31.700 -0.553 0.000 0.820 106 P HA 0.040 nan 4.420 nan 0.000 0.253 106 P C -0.602 176.570 177.300 -0.214 0.000 1.459 106 P CA -0.197 62.705 63.100 -0.331 0.000 0.908 106 P CB -0.331 31.287 31.700 -0.136 0.000 1.470 107 Y N -2.191 118.079 120.300 -0.050 0.000 3.825 107 Y HA -0.265 4.285 4.550 -0.000 0.000 0.221 107 Y C 1.063 176.989 175.900 0.044 0.000 1.195 107 Y CA -0.240 57.857 58.100 -0.006 0.000 1.699 107 Y CB -2.534 35.915 38.460 -0.019 0.000 1.531 107 Y HN 0.221 nan 8.280 nan 0.000 0.640 108 A N -0.054 122.829 122.820 0.104 0.000 2.366 108 A HA 0.589 4.909 4.320 -0.000 0.000 0.250 108 A C 0.190 177.744 177.584 -0.050 0.000 1.099 108 A CA -0.017 51.989 52.037 -0.052 0.000 0.794 108 A CB 0.537 19.390 19.000 -0.245 0.000 1.056 108 A HN 0.273 nan 8.150 nan 0.000 0.499 109 V N 0.878 120.616 119.914 -0.294 0.000 2.448 109 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 109 V C -1.422 174.453 176.094 -0.366 0.000 1.025 109 V CA -0.250 61.923 62.300 -0.212 0.000 0.859 109 V CB 1.083 32.660 31.823 -0.410 0.000 0.988 109 V HN 0.689 nan 8.190 nan 0.000 0.431 110 Y N 2.967 123.255 120.300 -0.019 0.000 2.335 110 Y HA 0.789 5.339 4.550 -0.000 0.000 0.338 110 Y C 0.399 176.210 175.900 -0.148 0.000 0.977 110 Y CA -0.608 57.471 58.100 -0.035 0.000 1.114 110 Y CB 1.840 40.309 38.460 0.016 0.000 1.182 110 Y HN 0.717 nan 8.280 nan 0.000 0.463 111 A N 3.242 125.955 122.820 -0.177 0.000 2.413 111 A HA 0.741 5.061 4.320 -0.000 0.000 0.307 111 A C -1.070 176.415 177.584 -0.165 0.000 1.087 111 A CA -1.005 50.733 52.037 -0.499 0.000 0.750 111 A CB 1.183 19.184 19.000 -1.666 0.000 1.296 111 A HN 0.741 nan 8.150 nan 0.000 0.423 112 N N 2.536 121.308 118.700 0.121 0.000 2.442 112 N HA 0.452 5.192 4.740 -0.000 0.000 0.274 112 N C -3.036 172.809 175.510 0.557 0.000 1.002 112 N CA -1.059 52.186 53.050 0.324 0.000 0.910 112 N CB 2.439 41.072 38.487 0.243 0.000 1.244 112 N HN 0.439 nan 8.380 nan 0.000 0.492 113 P HA 0.369 nan 4.420 nan 0.000 0.276 113 P C -0.953 176.517 177.300 0.283 0.000 1.261 113 P CA -0.237 63.099 63.100 0.393 0.000 0.800 113 P CB 1.158 33.060 31.700 0.336 0.000 1.066 114 F N -0.360 119.582 119.950 -0.014 0.000 2.664 114 F HA 0.455 4.982 4.527 -0.000 0.000 0.317 114 F C -0.011 175.705 175.800 -0.140 0.000 1.108 114 F CA -0.167 57.704 58.000 -0.215 0.000 0.957 114 F CB 0.910 39.610 39.000 -0.500 0.000 1.365 114 F HN 0.502 nan 8.300 nan 0.000 0.475 115 Y N -0.488 119.398 120.300 -0.691 0.000 2.925 115 Y HA -0.307 4.243 4.550 -0.000 0.000 0.464 115 Y C 0.104 175.784 175.900 -0.366 0.000 1.216 115 Y CA 0.054 57.892 58.100 -0.437 0.000 2.432 115 Y CB -1.015 37.381 38.460 -0.106 0.000 1.253 115 Y HN 0.442 nan 8.280 nan 0.000 0.636 116 K N 1.215 121.543 120.400 -0.120 0.000 2.219 116 K HA 0.327 4.647 4.320 -0.000 0.000 0.258 116 K C -0.463 175.908 176.600 -0.382 0.000 1.008 116 K CA 0.208 56.205 56.287 -0.483 0.000 0.928 116 K CB -0.166 31.826 32.500 -0.846 0.000 0.983 116 K HN 0.462 nan 8.250 nan 0.000 0.484 117 F N -0.526 119.326 119.950 -0.165 0.000 3.004 117 F HA -0.282 4.245 4.527 -0.000 0.000 0.264 117 F C 0.583 176.380 175.800 -0.005 0.000 0.979 117 F CA 0.344 58.200 58.000 -0.238 0.000 0.896 117 F CB -1.588 37.153 39.000 -0.433 0.000 0.813 117 F HN 0.613 nan 8.300 nan 0.000 0.804 118 A N 0.061 122.930 122.820 0.082 0.000 2.606 118 A HA 0.604 4.924 4.320 -0.000 0.000 0.290 118 A C 1.662 179.300 177.584 0.090 0.000 1.174 118 A CA 0.338 52.439 52.037 0.107 0.000 0.958 118 A CB -0.191 18.800 19.000 -0.015 0.000 1.194 118 A HN 0.630 nan 8.150 nan 0.000 0.526 119 G N -0.496 108.378 108.800 0.124 0.000 3.186 119 G HA2 0.308 4.268 3.960 -0.000 0.000 0.214 119 G HA3 0.308 4.268 3.960 -0.000 0.000 0.214 119 G C -0.073 174.577 174.900 -0.417 0.000 1.222 119 G CA 0.611 45.653 45.100 -0.098 0.000 0.921 119 G HN 0.406 nan 8.290 nan 0.000 0.504 120 Y N -1.863 118.461 120.300 0.039 0.000 2.588 120 Y HA 0.611 5.161 4.550 -0.000 0.000 0.343 120 Y C 0.594 176.372 175.900 -0.202 0.000 1.065 120 Y CA -1.076 56.954 58.100 -0.116 0.000 1.038 120 Y CB 1.367 39.753 38.460 -0.123 0.000 1.297 120 Y HN 0.074 nan 8.280 nan 0.000 0.467 121 G N 0.374 108.798 108.800 -0.627 0.000 2.434 121 G HA2 0.544 4.504 3.960 -0.000 0.000 0.330 121 G HA3 0.544 4.504 3.960 -0.000 0.000 0.330 121 G C -1.276 173.367 174.900 -0.428 0.000 1.155 121 G CA -1.034 43.652 45.100 -0.690 0.000 0.917 121 G HN 0.690 nan 8.290 nan 0.000 0.493 122 N N -0.416 118.162 118.700 -0.203 0.000 2.399 122 N HA 0.457 5.197 4.740 -0.000 0.000 0.280 122 N C -1.147 174.138 175.510 -0.375 0.000 1.008 122 N CA -0.579 52.290 53.050 -0.302 0.000 0.894 122 N CB 2.801 41.125 38.487 -0.272 0.000 1.273 122 N HN 0.184 nan 8.380 nan 0.000 0.486 123 V N 3.160 122.794 119.914 -0.467 0.000 2.435 123 V HA 0.495 4.615 4.120 -0.000 0.000 0.290 123 V C -0.773 174.891 176.094 -0.716 0.000 1.030 123 V CA -0.464 61.526 62.300 -0.515 0.000 0.881 123 V CB 0.563 32.170 31.823 -0.359 0.000 0.983 123 V HN 0.522 nan 8.190 nan 0.000 0.445 124 F N 2.240 121.917 119.950 -0.454 0.000 2.520 124 F HA 0.595 5.122 4.527 -0.000 0.000 0.322 124 F C 0.704 176.301 175.800 -0.339 0.000 1.103 124 F CA -0.486 57.284 58.000 -0.384 0.000 0.926 124 F CB 2.243 40.984 39.000 -0.433 0.000 1.154 124 F HN 0.539 nan 8.300 nan 0.000 0.453 125 S N 1.635 117.297 115.700 -0.065 0.000 2.669 125 S HA 0.848 5.318 4.470 -0.000 0.000 0.270 125 S C -0.504 174.088 174.600 -0.013 0.000 1.225 125 S CA -0.698 57.468 58.200 -0.056 0.000 0.991 125 S CB 1.635 64.808 63.200 -0.045 0.000 0.987 125 S HN 0.674 nan 8.310 nan 0.000 0.552 126 V N -0.999 118.933 119.914 0.030 0.000 2.960 126 V HA 0.851 4.971 4.120 -0.000 0.000 0.315 126 V C 0.321 176.473 176.094 0.097 0.000 1.087 126 V CA -0.644 61.701 62.300 0.075 0.000 0.982 126 V CB 1.091 33.000 31.823 0.143 0.000 1.039 126 V HN 1.204 nan 8.190 nan 0.000 0.437 127 S N 1.177 116.940 115.700 0.105 0.000 2.641 127 S HA 0.480 4.950 4.470 -0.000 0.000 0.261 127 S C 1.363 176.028 174.600 0.108 0.000 1.257 127 S CA 0.510 58.765 58.200 0.092 0.000 0.983 127 S CB 0.843 64.092 63.200 0.081 0.000 0.990 127 S HN 1.733 nan 8.310 nan 0.000 0.572 128 E N -0.278 119.975 120.200 0.089 0.000 2.267 128 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 128 E C 1.918 178.574 176.600 0.092 0.000 0.998 128 E CA 1.699 58.155 56.400 0.093 0.000 0.830 128 E CB -1.516 28.226 29.700 0.070 0.000 0.751 128 E HN 0.937 nan 8.360 nan 0.000 0.491 129 T N -5.028 109.578 114.554 0.087 0.000 3.086 129 T HA 0.433 4.782 4.350 -0.000 0.000 0.250 129 T C 1.785 176.547 174.700 0.104 0.000 1.074 129 T CA 1.071 63.218 62.100 0.078 0.000 0.988 129 T CB 0.383 69.289 68.868 0.063 0.000 0.988 129 T HN 1.401 nan 8.240 nan 0.000 0.530 130 G N 1.349 110.238 108.800 0.148 0.000 2.157 130 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.239 130 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.239 130 G C -0.085 174.990 174.900 0.291 0.000 0.982 130 G CA 0.119 45.355 45.100 0.226 0.000 0.650 130 G HN 0.809 nan 8.290 nan 0.000 0.527 131 K N 0.624 121.146 120.400 0.203 0.000 2.270 131 K HA 0.499 4.819 4.320 -0.000 0.000 0.276 131 K C 0.904 177.612 176.600 0.180 0.000 1.023 131 K CA -0.813 55.598 56.287 0.206 0.000 0.955 131 K CB 0.195 32.765 32.500 0.116 0.000 0.975 131 K HN 0.170 nan 8.250 nan 0.000 0.471 132 L N 4.379 125.705 121.223 0.172 0.000 2.654 132 L HA -0.084 4.256 4.340 -0.000 0.000 0.271 132 L C 1.245 178.152 176.870 0.062 0.000 1.169 132 L CA 0.051 54.881 54.840 -0.017 0.000 0.947 132 L CB 0.370 42.352 42.059 -0.127 0.000 1.232 132 L HN 0.833 nan 8.230 nan 0.000 0.486 133 E N 4.408 124.613 120.200 0.008 0.000 2.034 133 E HA 0.049 4.399 4.350 -0.000 0.000 0.192 133 E C 0.247 176.878 176.600 0.052 0.000 0.963 133 E CA 0.943 57.381 56.400 0.063 0.000 0.831 133 E CB 0.416 30.146 29.700 0.050 0.000 0.801 133 E HN 0.489 nan 8.360 nan 0.000 0.463 134 K N -0.154 120.248 120.400 0.003 0.000 2.527 134 K HA 0.233 4.553 4.320 -0.000 0.000 0.260 134 K C -1.408 175.170 176.600 -0.038 0.000 0.937 134 K CA -0.776 55.522 56.287 0.018 0.000 0.826 134 K CB 1.213 33.725 32.500 0.021 0.000 1.359 134 K HN 0.052 nan 8.250 nan 0.000 0.434 135 N N 3.730 122.357 118.700 -0.122 0.000 2.402 135 N HA 0.015 4.755 4.740 -0.000 0.000 0.259 135 N C 0.706 176.023 175.510 -0.321 0.000 1.167 135 N CA 0.003 52.729 53.050 -0.541 0.000 0.949 135 N CB 1.014 39.215 38.487 -0.477 0.000 1.212 135 N HN 0.520 nan 8.380 nan 0.000 0.493 136 V N 1.192 120.916 119.914 -0.316 0.000 3.235 136 V HA 0.148 4.268 4.120 -0.000 0.000 0.259 136 V C 0.624 176.610 176.094 -0.179 0.000 1.133 136 V CA 0.573 62.755 62.300 -0.197 0.000 1.128 136 V CB -0.738 30.988 31.823 -0.161 0.000 0.757 136 V HN 0.734 nan 8.190 nan 0.000 0.469 137 Q N 0.298 119.960 119.800 -0.229 0.000 2.503 137 Q HA 0.352 4.691 4.340 -0.000 0.000 0.268 137 Q C -2.085 173.838 176.000 -0.128 0.000 0.982 137 Q CA -0.569 55.154 55.803 -0.134 0.000 0.907 137 Q CB 1.814 30.511 28.738 -0.067 0.000 1.467 137 Q HN 0.405 nan 8.270 nan 0.000 0.394 138 N N 3.570 122.228 118.700 -0.070 0.000 2.696 138 N HA 0.216 4.956 4.740 -0.000 0.000 0.246 138 N C -1.472 174.076 175.510 0.064 0.000 1.057 138 N CA -0.163 52.845 53.050 -0.070 0.000 0.867 138 N CB 0.684 39.083 38.487 -0.147 0.000 1.141 138 N HN 0.482 nan 8.380 nan 0.000 0.517 139 Y N 0.101 120.371 120.300 -0.050 0.000 2.309 139 Y HA 0.384 4.934 4.550 -0.000 0.000 0.327 139 Y C 0.542 176.335 175.900 -0.178 0.000 1.172 139 Y CA -1.050 56.982 58.100 -0.113 0.000 1.280 139 Y CB 0.640 38.951 38.460 -0.249 0.000 1.234 139 Y HN 0.238 nan 8.280 nan 0.000 0.512 140 E N 2.443 122.548 120.200 -0.158 0.000 2.277 140 E HA 0.242 4.591 4.350 -0.000 0.000 0.274 140 E C -1.035 175.222 176.600 -0.571 0.000 1.022 140 E CA -0.648 55.440 56.400 -0.521 0.000 0.853 140 E CB 1.263 30.683 29.700 -0.467 0.000 1.086 140 E HN 0.861 nan 8.360 nan 0.000 0.397 141 Y N 0.601 120.536 120.300 -0.609 0.000 2.737 141 Y HA 0.091 4.641 4.550 -0.000 0.000 0.190 141 Y C 0.689 176.355 175.900 -0.389 0.000 0.946 141 Y CA -0.026 57.593 58.100 -0.802 0.000 1.347 141 Y CB 0.538 38.470 38.460 -0.879 0.000 1.071 141 Y HN 0.601 nan 8.280 nan 0.000 0.460 142 Q N -0.044 119.755 119.800 -0.003 0.000 2.462 142 Q HA 0.215 4.554 4.340 -0.000 0.000 0.285 142 Q C 0.119 176.122 176.000 0.004 0.000 1.035 142 Q CA -0.581 55.263 55.803 0.068 0.000 0.799 142 Q CB 1.954 30.843 28.738 0.252 0.000 1.452 142 Q HN 0.542 nan 8.270 nan 0.000 0.404 143 E N 1.535 121.745 120.200 0.018 0.000 2.187 143 E HA -0.332 4.018 4.350 -0.000 0.000 0.199 143 E C 0.762 177.359 176.600 -0.006 0.000 1.004 143 E CA 2.094 58.512 56.400 0.029 0.000 0.813 143 E CB 0.048 29.784 29.700 0.060 0.000 0.736 143 E HN 0.702 nan 8.360 nan 0.000 0.468 144 N N 0.248 118.949 118.700 0.000 0.000 2.409 144 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 144 N C -0.155 175.322 175.510 -0.055 0.000 1.032 144 N CA 0.736 53.770 53.050 -0.026 0.000 0.898 144 N CB -0.174 38.323 38.487 0.016 0.000 0.971 144 N HN 0.036 nan 8.380 nan 0.000 0.441 145 T N -0.649 113.887 114.554 -0.030 0.000 2.908 145 T HA 0.354 4.704 4.350 -0.000 0.000 0.325 145 T C 0.493 175.086 174.700 -0.179 0.000 1.092 145 T CA 0.678 62.732 62.100 -0.076 0.000 1.125 145 T CB 0.730 69.515 68.868 -0.139 0.000 1.016 145 T HN 0.328 nan 8.240 nan 0.000 0.550 146 G N 2.663 111.361 108.800 -0.170 0.000 3.743 146 G HA2 0.416 4.376 3.960 -0.000 0.000 0.289 146 G HA3 0.416 4.376 3.960 -0.000 0.000 0.289 146 G C -0.490 174.486 174.900 0.127 0.000 2.097 146 G CA -0.622 44.361 45.100 -0.195 0.000 0.624 146 G HN 0.539 nan 8.290 nan 0.000 0.402 147 I N 1.642 122.202 120.570 -0.016 0.000 2.588 147 I HA 0.205 4.375 4.170 -0.000 0.000 0.283 147 I C 0.822 176.993 176.117 0.090 0.000 1.119 147 I CA -0.061 61.212 61.300 -0.046 0.000 1.419 147 I CB 1.092 38.936 38.000 -0.259 0.000 1.394 147 I HN 0.427 nan 8.210 nan 0.000 0.562 148 H N 3.830 122.843 119.070 -0.095 0.000 3.058 148 H HA 0.405 4.961 4.556 -0.000 0.000 0.266 148 H C 0.312 175.316 175.328 -0.541 0.000 1.135 148 H CA 0.374 56.277 56.048 -0.242 0.000 1.174 148 H CB 1.394 30.986 29.762 -0.283 0.000 1.581 148 H HN 0.745 nan 8.280 nan 0.000 0.553 152 F N 4.273 124.293 119.950 0.117 0.000 2.403 152 F HA 0.519 5.046 4.527 -0.000 0.000 0.326 152 F C 0.835 176.751 175.800 0.193 0.000 1.081 152 F CA 0.040 58.102 58.000 0.103 0.000 1.041 152 F CB 1.107 40.118 39.000 0.020 0.000 1.234 152 F HN 0.732 nan 8.300 nan 0.000 0.503 153 D N 2.008 122.701 120.400 0.487 0.000 2.358 153 D HA 0.105 4.745 4.640 -0.000 0.000 0.244 153 D C -2.225 174.233 176.300 0.262 0.000 1.163 153 D CA -1.498 52.726 54.000 0.373 0.000 0.945 153 D CB 1.181 42.235 40.800 0.424 0.000 1.152 153 D HN 0.180 nan 8.370 nan 0.000 0.451 154 P HA -0.145 nan 4.420 nan 0.000 0.217 154 P C 1.156 178.510 177.300 0.091 0.000 1.148 154 P CA 1.554 64.734 63.100 0.133 0.000 0.834 154 P CB 0.060 31.827 31.700 0.112 0.000 0.783 155 T N -1.492 113.119 114.554 0.094 0.000 3.067 155 T HA -0.009 4.341 4.350 -0.000 0.000 0.261 155 T C 0.466 175.127 174.700 -0.066 0.000 1.110 155 T CA 0.221 62.339 62.100 0.030 0.000 1.113 155 T CB -0.557 68.348 68.868 0.062 0.000 0.917 155 T HN 0.275 nan 8.240 nan 0.000 0.499 156 E N 0.236 120.395 120.200 -0.068 0.000 2.416 156 E HA -0.163 4.187 4.350 -0.000 0.000 0.249 156 E C 0.173 176.607 176.600 -0.276 0.000 1.124 156 E CA 0.631 56.815 56.400 -0.361 0.000 0.732 156 E CB -1.797 27.489 29.700 -0.691 0.000 1.286 156 E HN 0.439 nan 8.360 nan 0.000 0.394 157 T N -1.484 112.995 114.554 -0.126 0.000 2.969 157 T HA 0.112 4.461 4.350 -0.000 0.000 0.250 157 T C -0.068 174.211 174.700 -0.702 0.000 1.021 157 T CA 0.478 62.356 62.100 -0.370 0.000 1.003 157 T CB 0.290 68.954 68.868 -0.339 0.000 1.040 157 T HN 0.190 nan 8.240 nan 0.000 0.492 158 Y N 0.754 121.035 120.300 -0.030 0.000 2.406 158 Y HA 0.660 5.210 4.550 -0.000 0.000 0.340 158 Y C -0.853 174.882 175.900 -0.276 0.000 0.975 158 Y CA -1.546 56.428 58.100 -0.209 0.000 1.056 158 Y CB 1.622 39.906 38.460 -0.294 0.000 1.210 158 Y HN -0.054 nan 8.280 nan 0.000 0.448 159 L N 4.459 125.449 121.223 -0.390 0.000 2.305 159 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 159 L C -1.834 174.718 176.870 -0.529 0.000 1.013 159 L CA -0.937 53.549 54.840 -0.590 0.000 0.819 159 L CB 0.335 41.969 42.059 -0.707 0.000 1.227 159 L HN 0.471 nan 8.230 nan 0.000 0.417 160 Y N 2.769 123.002 120.300 -0.112 0.000 2.341 160 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 160 Y C 0.365 176.237 175.900 -0.047 0.000 1.014 160 Y CA -0.468 57.618 58.100 -0.024 0.000 1.111 160 Y CB 1.882 40.304 38.460 -0.064 0.000 1.194 160 Y HN 0.551 nan 8.280 nan 0.000 0.462 161 S N 1.902 117.729 115.700 0.212 0.000 2.473 161 S HA 0.729 5.199 4.470 -0.000 0.000 0.307 161 S C -0.512 174.155 174.600 0.112 0.000 1.094 161 S CA -0.973 57.304 58.200 0.128 0.000 1.070 161 S CB 1.515 64.845 63.200 0.217 0.000 1.019 161 S HN 0.747 nan 8.310 nan 0.000 0.480 162 A N 2.289 125.085 122.820 -0.041 0.000 2.316 162 A HA 0.390 4.710 4.320 -0.000 0.000 0.311 162 A C -0.278 177.324 177.584 0.030 0.000 1.339 162 A CA -0.463 51.558 52.037 -0.026 0.000 0.960 162 A CB -0.067 18.879 19.000 -0.090 0.000 1.152 162 A HN 0.689 nan 8.150 nan 0.000 0.547 163 D N 3.417 123.876 120.400 0.099 0.000 2.441 163 D HA 0.152 4.791 4.640 -0.000 0.000 0.221 163 D C 0.951 177.301 176.300 0.084 0.000 1.156 163 D CA -0.130 53.939 54.000 0.115 0.000 0.896 163 D CB 0.753 41.718 40.800 0.274 0.000 1.028 163 D HN 0.538 nan 8.370 nan 0.000 0.509 164 L N 3.251 124.550 121.223 0.126 0.000 2.005 164 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 164 L C 2.201 179.064 176.870 -0.013 0.000 1.072 164 L CA 1.637 56.556 54.840 0.132 0.000 0.744 164 L CB -0.173 42.058 42.059 0.287 0.000 0.895 164 L HN 0.439 nan 8.230 nan 0.000 0.433 165 T N -2.902 111.629 114.554 -0.039 0.000 2.985 165 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 165 T C 1.531 176.156 174.700 -0.125 0.000 1.076 165 T CA 0.649 62.656 62.100 -0.155 0.000 1.135 165 T CB -0.273 68.479 68.868 -0.193 0.000 0.890 165 T HN 0.366 nan 8.240 nan 0.000 0.480 166 A N 1.282 124.076 122.820 -0.044 0.000 2.275 166 A HA 0.370 4.690 4.320 -0.000 0.000 0.212 166 A C 0.988 178.552 177.584 -0.032 0.000 1.201 166 A CA 0.196 52.228 52.037 -0.009 0.000 0.843 166 A CB -0.775 18.284 19.000 0.098 0.000 0.873 166 A HN 0.509 nan 8.150 nan 0.000 0.492 167 N N -0.590 118.088 118.700 -0.037 0.000 2.714 167 N HA -0.191 4.549 4.740 -0.000 0.000 0.253 167 N C -0.352 175.128 175.510 -0.050 0.000 1.024 167 N CA 1.546 54.591 53.050 -0.008 0.000 0.726 167 N CB -1.224 37.278 38.487 0.025 0.000 0.908 167 N HN 0.837 nan 8.380 nan 0.000 0.542 168 K N -1.166 119.185 120.400 -0.080 0.000 2.533 168 K HA 0.665 4.985 4.320 -0.000 0.000 0.284 168 K C -1.159 175.330 176.600 -0.186 0.000 1.025 168 K CA -1.106 55.065 56.287 -0.193 0.000 0.900 168 K CB 1.102 33.378 32.500 -0.372 0.000 1.519 168 K HN -0.005 nan 8.250 nan 0.000 0.432 169 L N 1.309 122.377 121.223 -0.258 0.000 2.356 169 L HA 0.531 4.870 4.340 -0.000 0.000 0.277 169 L C -1.345 175.441 176.870 -0.140 0.000 0.996 169 L CA -0.642 54.107 54.840 -0.152 0.000 0.822 169 L CB 1.017 42.926 42.059 -0.250 0.000 1.256 169 L HN 0.563 nan 8.230 nan 0.000 0.413 170 W N 1.666 123.009 121.300 0.072 0.000 2.509 170 W HA 0.595 5.255 4.660 -0.000 0.000 0.351 170 W C 0.021 176.618 176.519 0.130 0.000 1.107 170 W CA -0.335 57.095 57.345 0.141 0.000 1.264 170 W CB 1.806 31.478 29.460 0.352 0.000 1.312 170 W HN 0.226 nan 8.180 nan 0.000 0.608 171 T N 1.526 116.258 114.554 0.296 0.000 2.848 171 T HA 0.389 4.739 4.350 -0.000 0.000 0.285 171 T C -1.348 173.313 174.700 -0.065 0.000 0.995 171 T CA -0.667 61.467 62.100 0.057 0.000 0.970 171 T CB 0.820 69.718 68.868 0.051 0.000 0.976 171 T HN 0.235 nan 8.240 nan 0.000 0.441 172 H N 0.411 119.399 119.070 -0.136 0.000 2.747 172 H HA 0.767 5.323 4.556 -0.000 0.000 0.371 172 H C 0.452 175.665 175.328 -0.190 0.000 1.161 172 H CA -0.540 55.410 56.048 -0.164 0.000 1.167 172 H CB 1.029 30.606 29.762 -0.309 0.000 1.732 172 H HN 0.687 nan 8.280 nan 0.000 0.544 173 R N 1.577 122.007 120.500 -0.116 0.000 2.407 173 R HA 0.454 4.794 4.340 -0.000 0.000 0.303 173 R C -0.418 175.699 176.300 -0.306 0.000 0.981 173 R CA -0.971 54.901 56.100 -0.381 0.000 0.905 173 R CB 0.560 30.695 30.300 -0.276 0.000 1.099 173 R HN 0.670 nan 8.270 nan 0.000 0.459 174 K N 3.693 123.877 120.400 -0.361 0.000 2.253 174 K HA 0.361 4.681 4.320 -0.000 0.000 0.277 174 K C -0.561 175.916 176.600 -0.205 0.000 1.053 174 K CA -0.286 55.882 56.287 -0.199 0.000 0.892 174 K CB 0.594 33.029 32.500 -0.108 0.000 1.102 174 K HN 0.600 nan 8.250 nan 0.000 0.469 175 L N 2.877 124.014 121.223 -0.143 0.000 2.472 175 L HA 0.109 4.448 4.340 -0.000 0.000 0.260 175 L C 1.760 178.563 176.870 -0.112 0.000 1.209 175 L CA -0.186 54.579 54.840 -0.125 0.000 0.817 175 L CB 0.649 42.651 42.059 -0.095 0.000 1.106 175 L HN 0.809 nan 8.230 nan 0.000 0.479 176 A N 0.703 123.460 122.820 -0.105 0.000 1.978 176 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 176 A C 2.293 179.822 177.584 -0.091 0.000 1.170 176 A CA 1.990 53.966 52.037 -0.102 0.000 0.636 176 A CB -0.794 18.154 19.000 -0.086 0.000 0.810 176 A HN 0.897 nan 8.150 nan 0.000 0.448 177 S N -1.944 113.711 115.700 -0.076 0.000 2.474 177 S HA 0.265 4.735 4.470 -0.000 0.000 0.235 177 S C 1.592 176.154 174.600 -0.063 0.000 0.997 177 S CA 1.409 59.569 58.200 -0.067 0.000 0.949 177 S CB -0.387 62.777 63.200 -0.060 0.000 0.766 177 S HN 1.960 nan 8.310 nan 0.000 0.517 178 G N 0.328 109.101 108.800 -0.046 0.000 2.232 178 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.226 178 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.226 178 G C -0.178 174.761 174.900 0.064 0.000 0.996 178 G CA 0.005 45.118 45.100 0.021 0.000 0.626 178 G HN 0.597 nan 8.290 nan 0.000 0.509 179 E N 0.531 120.718 120.200 -0.022 0.000 2.373 179 E HA 0.488 4.838 4.350 -0.000 0.000 0.263 179 E C 0.759 177.317 176.600 -0.069 0.000 1.073 179 E CA 0.082 56.454 56.400 -0.047 0.000 0.894 179 E CB 2.057 31.716 29.700 -0.069 0.000 1.008 179 E HN 0.795 nan 8.360 nan 0.000 0.420 180 V N -1.147 118.672 119.914 -0.157 0.000 3.193 180 V HA 0.636 4.756 4.120 -0.000 0.000 0.320 180 V C -0.402 175.594 176.094 -0.165 0.000 1.112 180 V CA -0.672 61.487 62.300 -0.235 0.000 1.026 180 V CB 1.753 33.259 31.823 -0.530 0.000 1.128 180 V HN 0.860 nan 8.190 nan 0.000 0.452 181 E N 1.140 121.289 120.200 -0.084 0.000 2.347 181 E HA 0.425 4.775 4.350 -0.000 0.000 0.285 181 E C -1.690 174.877 176.600 -0.055 0.000 0.925 181 E CA -0.914 55.462 56.400 -0.040 0.000 0.779 181 E CB 2.245 31.905 29.700 -0.067 0.000 1.233 181 E HN 0.960 nan 8.360 nan 0.000 0.414 182 L N 4.630 125.774 121.223 -0.131 0.000 2.456 182 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 182 L C -0.324 176.413 176.870 -0.222 0.000 1.189 182 L CA 0.642 55.223 54.840 -0.431 0.000 0.846 182 L CB 1.391 43.306 42.059 -0.240 0.000 1.111 182 L HN 0.664 nan 8.230 nan 0.000 0.475 183 V N 3.520 123.299 119.914 -0.225 0.000 2.911 183 V HA 0.636 4.756 4.120 -0.000 0.000 0.237 183 V C 0.856 176.933 176.094 -0.029 0.000 1.156 183 V CA 0.738 63.004 62.300 -0.057 0.000 1.180 183 V CB 0.387 32.224 31.823 0.023 0.000 0.932 183 V HN 1.061 nan 8.190 nan 0.000 0.483 184 G N -0.320 108.469 108.800 -0.019 0.000 2.321 184 G HA2 0.518 4.477 3.960 -0.000 0.000 0.296 184 G HA3 0.518 4.477 3.960 -0.000 0.000 0.296 184 G C -1.234 173.662 174.900 -0.007 0.000 1.287 184 G CA 0.327 45.429 45.100 0.003 0.000 0.846 184 G HN 0.690 nan 8.290 nan 0.000 0.508 185 S N -2.032 113.577 115.700 -0.152 0.000 2.596 185 S HA 0.849 5.319 4.470 -0.000 0.000 0.270 185 S C -1.321 173.115 174.600 -0.274 0.000 1.155 185 S CA -0.546 57.442 58.200 -0.354 0.000 0.827 185 S CB 1.832 64.458 63.200 -0.958 0.000 1.130 185 S HN 1.693 nan 8.310 nan 0.000 0.467 186 V N 1.006 120.751 119.914 -0.282 0.000 2.808 186 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 186 V C -1.174 174.803 176.094 -0.194 0.000 1.099 186 V CA -0.912 61.281 62.300 -0.179 0.000 0.920 186 V CB 1.875 33.644 31.823 -0.089 0.000 1.014 186 V HN 0.951 nan 8.190 nan 0.000 0.425 187 D N 2.351 122.665 120.400 -0.143 0.000 2.339 187 D HA 0.519 5.159 4.640 -0.000 0.000 0.245 187 D C 0.512 176.760 176.300 -0.087 0.000 1.115 187 D CA 0.208 54.135 54.000 -0.123 0.000 0.917 187 D CB 1.784 42.532 40.800 -0.087 0.000 1.192 187 D HN 0.888 nan 8.370 nan 0.000 0.428 188 A N 2.868 125.642 122.820 -0.075 0.000 2.448 188 A HA 0.207 4.527 4.320 -0.000 0.000 0.239 188 A C -1.247 176.275 177.584 -0.103 0.000 1.080 188 A CA -0.722 51.274 52.037 -0.069 0.000 0.779 188 A CB -0.140 18.840 19.000 -0.034 0.000 1.026 188 A HN 0.365 nan 8.150 nan 0.000 0.499 189 P HA -0.123 nan 4.420 nan 0.000 0.216 189 P C 0.190 177.434 177.300 -0.093 0.000 1.154 189 P CA 1.575 64.535 63.100 -0.233 0.000 0.865 189 P CB 0.215 31.596 31.700 -0.532 0.000 0.789 190 D N -3.217 117.137 120.400 -0.078 0.000 2.575 190 D HA 0.164 4.804 4.640 -0.000 0.000 0.236 190 D C -2.080 174.215 176.300 -0.009 0.000 1.075 190 D CA -2.393 51.587 54.000 -0.034 0.000 0.860 190 D CB 2.032 42.810 40.800 -0.036 0.000 1.475 190 D HN -0.229 nan 8.370 nan 0.000 0.474 191 P HA 0.020 nan 4.420 nan 0.000 0.219 191 P C 0.977 178.327 177.300 0.083 0.000 1.146 191 P CA 0.772 63.901 63.100 0.048 0.000 0.808 191 P CB 0.260 31.984 31.700 0.039 0.000 0.779 192 G N -1.525 107.267 108.800 -0.013 0.000 3.233 192 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.227 192 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.227 192 G C 0.904 175.602 174.900 -0.336 0.000 1.175 192 G CA -0.080 44.918 45.100 -0.169 0.000 0.781 192 G HN 0.108 nan 8.290 nan 0.000 0.542 193 D N 1.116 121.440 120.400 -0.127 0.000 2.084 193 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 193 D C 0.287 176.569 176.300 -0.031 0.000 0.981 193 D CA 0.815 54.761 54.000 -0.090 0.000 0.841 193 D CB -0.250 40.532 40.800 -0.030 0.000 0.997 193 D HN 0.574 nan 8.370 nan 0.000 0.454 194 H N -0.511 118.564 119.070 0.008 0.000 3.194 194 H HA -0.084 4.472 4.556 -0.000 0.000 0.347 194 H C -2.435 172.912 175.328 0.031 0.000 1.106 194 H CA -0.919 55.147 56.048 0.029 0.000 1.110 194 H CB -1.259 28.533 29.762 0.051 0.000 1.586 194 H HN 0.165 nan 8.280 nan 0.000 0.391 195 P HA -0.025 nan 4.420 nan 0.000 0.263 195 P C 0.571 177.920 177.300 0.082 0.000 1.195 195 P CA 0.534 63.677 63.100 0.071 0.000 0.762 195 P CB 0.680 32.391 31.700 0.018 0.000 0.799 196 R N 2.763 123.308 120.500 0.074 0.000 2.342 196 R HA 0.174 4.514 4.340 -0.000 0.000 0.204 196 R C -0.384 175.979 176.300 0.106 0.000 0.882 196 R CA 0.173 56.306 56.100 0.055 0.000 1.041 196 R CB 0.636 30.922 30.300 -0.023 0.000 1.188 196 R HN 0.488 nan 8.270 nan 0.000 0.598 197 W N 0.920 122.127 121.300 -0.155 0.000 3.167 197 W HA 0.431 5.091 4.660 -0.000 0.000 0.324 197 W C -1.649 174.805 176.519 -0.108 0.000 1.230 197 W CA -0.632 56.601 57.345 -0.187 0.000 1.184 197 W CB 2.008 31.366 29.460 -0.171 0.000 1.414 197 W HN -0.225 nan 8.180 nan 0.000 0.551 198 V N 0.680 120.452 119.914 -0.236 0.000 2.760 198 V HA 0.928 5.048 4.120 -0.000 0.000 0.309 198 V C -0.608 175.489 176.094 0.005 0.000 1.077 198 V CA -0.869 61.388 62.300 -0.072 0.000 0.910 198 V CB 0.575 32.309 31.823 -0.148 0.000 1.008 198 V HN 0.727 nan 8.190 nan 0.000 0.424 202 P HA -0.146 nan 4.420 nan 0.000 0.217 202 P C 1.379 178.698 177.300 0.033 0.000 1.148 202 P CA 2.464 65.478 63.100 -0.145 0.000 0.828 202 P CB 0.059 31.605 31.700 -0.255 0.000 0.783 203 T N -5.341 109.342 114.554 0.214 0.000 2.995 203 T HA 0.133 4.482 4.350 -0.000 0.000 0.269 203 T C 1.699 176.511 174.700 0.186 0.000 1.091 203 T CA 0.927 63.169 62.100 0.236 0.000 1.128 203 T CB -1.011 68.044 68.868 0.312 0.000 0.891 203 T HN 0.246 nan 8.240 nan 0.000 0.492 204 G N 1.519 110.443 108.800 0.205 0.000 2.157 204 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 204 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 204 G C 0.838 175.781 174.900 0.072 0.000 0.979 204 G CA 0.283 45.466 45.100 0.137 0.000 0.650 204 G HN 0.515 nan 8.290 nan 0.000 0.529 205 N N -0.685 118.073 118.700 0.097 0.000 2.300 205 N HA 0.145 4.885 4.740 -0.000 0.000 0.179 205 N C 0.321 175.694 175.510 -0.229 0.000 1.016 205 N CA 1.022 54.051 53.050 -0.036 0.000 0.876 205 N CB 0.013 38.540 38.487 0.067 0.000 0.979 205 N HN 0.554 nan 8.380 nan 0.000 0.432 206 Y N -0.517 119.698 120.300 -0.141 0.000 2.576 206 Y HA 0.571 5.121 4.550 -0.000 0.000 0.346 206 Y C -0.324 175.288 175.900 -0.481 0.000 1.018 206 Y CA -1.013 56.917 58.100 -0.284 0.000 1.050 206 Y CB 2.213 40.491 38.460 -0.304 0.000 1.280 206 Y HN -0.235 nan 8.280 nan 0.000 0.474 207 L N 2.017 122.976 121.223 -0.440 0.000 2.409 207 L HA 0.683 5.023 4.340 -0.000 0.000 0.262 207 L C -2.154 174.360 176.870 -0.593 0.000 0.992 207 L CA -0.746 53.755 54.840 -0.565 0.000 0.817 207 L CB 2.122 43.907 42.059 -0.457 0.000 1.350 207 L HN 0.664 nan 8.230 nan 0.000 0.411 208 Y N 2.942 123.300 120.300 0.096 0.000 2.350 208 Y HA 0.743 5.292 4.550 -0.000 0.000 0.338 208 Y C 0.169 176.124 175.900 0.091 0.000 0.961 208 Y CA -0.788 57.385 58.100 0.121 0.000 1.100 208 Y CB 1.978 40.467 38.460 0.048 0.000 1.179 208 Y HN 0.641 nan 8.280 nan 0.000 0.454 209 A N 4.954 127.922 122.820 0.247 0.000 2.287 209 A HA 0.640 4.960 4.320 -0.000 0.000 0.317 209 A C -0.845 176.833 177.584 0.156 0.000 1.220 209 A CA -0.640 51.480 52.037 0.138 0.000 0.835 209 A CB 0.570 19.596 19.000 0.045 0.000 1.180 209 A HN 0.936 nan 8.150 nan 0.000 0.500 213 A N 0.911 123.711 122.820 -0.034 0.000 2.016 213 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 213 A C 2.028 179.539 177.584 -0.121 0.000 1.162 213 A CA 1.520 53.478 52.037 -0.132 0.000 0.662 213 A CB -0.514 18.221 19.000 -0.441 0.000 0.812 213 A HN 0.329 nan 8.150 nan 0.000 0.450 214 G N -0.672 108.059 108.800 -0.115 0.000 2.650 214 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.214 214 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.214 214 G C 0.480 175.361 174.900 -0.031 0.000 1.136 214 G CA 0.317 45.372 45.100 -0.074 0.000 0.789 214 G HN 0.474 nan 8.290 nan 0.000 0.536 215 N N 0.069 118.763 118.700 -0.011 0.000 2.667 215 N HA -0.158 4.582 4.740 -0.000 0.000 0.263 215 N C 0.115 175.628 175.510 0.005 0.000 1.038 215 N CA 1.634 54.685 53.050 0.002 0.000 0.749 215 N CB -0.746 37.738 38.487 -0.005 0.000 0.892 215 N HN 0.875 nan 8.380 nan 0.000 0.546 216 R N -1.599 118.916 120.500 0.025 0.000 2.712 216 R HA 0.567 4.907 4.340 -0.000 0.000 0.272 216 R C -1.355 174.986 176.300 0.069 0.000 1.032 216 R CA -0.985 55.146 56.100 0.052 0.000 0.874 216 R CB 0.897 31.216 30.300 0.031 0.000 1.256 216 R HN -0.064 nan 8.270 nan 0.000 0.468 217 I N 1.555 122.180 120.570 0.093 0.000 2.354 217 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 217 I C -0.335 175.872 176.117 0.151 0.000 0.989 217 I CA -0.826 60.521 61.300 0.079 0.000 1.188 217 I CB 1.477 39.419 38.000 -0.098 0.000 1.342 217 I HN 0.623 nan 8.210 nan 0.000 0.457 218 C N 5.100 124.511 119.300 0.186 0.000 2.355 218 C HA 0.359 4.819 4.460 -0.000 0.000 0.332 218 C C 0.616 175.793 174.990 0.312 0.000 1.255 218 C CA -0.686 58.468 59.018 0.227 0.000 1.792 218 C CB 1.442 29.211 27.740 0.049 0.000 2.300 218 C HN 0.718 nan 8.230 nan 0.000 0.515 219 E N 1.279 121.641 120.200 0.271 0.000 2.249 219 E HA 0.446 4.796 4.350 -0.000 0.000 0.280 219 E C -1.730 174.880 176.600 0.016 0.000 1.016 219 E CA -0.220 56.338 56.400 0.264 0.000 0.830 219 E CB 0.715 30.587 29.700 0.288 0.000 1.081 219 E HN 0.661 nan 8.360 nan 0.000 0.395 220 Y N 1.938 122.294 120.300 0.094 0.000 2.425 220 Y HA 0.332 4.882 4.550 -0.000 0.000 0.344 220 Y C -0.315 175.456 175.900 -0.215 0.000 0.969 220 Y CA -0.807 57.267 58.100 -0.043 0.000 1.052 220 Y CB 2.004 40.395 38.460 -0.114 0.000 1.215 220 Y HN 0.311 nan 8.280 nan 0.000 0.451 221 V N 5.270 125.039 119.914 -0.242 0.000 2.481 221 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 221 V C -0.329 175.551 176.094 -0.357 0.000 1.042 221 V CA -0.670 61.244 62.300 -0.644 0.000 0.928 221 V CB 0.833 32.273 31.823 -0.637 0.000 0.986 221 V HN 0.684 nan 8.190 nan 0.000 0.462 222 I N 5.797 126.141 120.570 -0.378 0.000 2.337 222 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 222 I C 0.115 176.096 176.117 -0.228 0.000 1.046 222 I CA -0.222 60.930 61.300 -0.248 0.000 1.324 222 I CB 0.936 38.809 38.000 -0.211 0.000 1.409 222 I HN 0.618 nan 8.210 nan 0.000 0.494 223 D N 10.342 130.627 120.400 -0.192 0.000 2.382 223 D HA 0.053 4.693 4.640 -0.000 0.000 0.259 223 D C -1.299 174.832 176.300 -0.281 0.000 1.224 223 D CA -2.007 51.874 54.000 -0.197 0.000 0.894 223 D CB 1.297 42.006 40.800 -0.152 0.000 1.127 223 D HN 0.286 nan 8.370 nan 0.000 0.487 224 P HA -0.114 nan 4.420 nan 0.000 0.223 224 P C 0.958 177.995 177.300 -0.438 0.000 1.151 224 P CA 0.666 63.539 63.100 -0.378 0.000 0.787 224 P CB 0.254 31.825 31.700 -0.214 0.000 0.788 225 A N 0.650 123.305 122.820 -0.276 0.000 1.898 225 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 225 A C 2.193 179.652 177.584 -0.209 0.000 1.181 225 A CA 2.651 54.570 52.037 -0.196 0.000 0.620 225 A CB -1.551 17.377 19.000 -0.121 0.000 0.819 225 A HN 0.397 nan 8.150 nan 0.000 0.442 226 T N -5.928 108.486 114.554 -0.234 0.000 2.971 226 T HA 0.332 4.682 4.350 -0.000 0.000 0.252 226 T C 0.501 175.104 174.700 -0.161 0.000 1.022 226 T CA 0.494 62.509 62.100 -0.141 0.000 0.980 226 T CB -0.055 68.766 68.868 -0.078 0.000 1.044 226 T HN 0.552 nan 8.240 nan 0.000 0.501 230 V N 2.577 122.576 119.914 0.142 0.000 2.448 230 V HA 0.259 4.379 4.120 -0.000 0.000 0.295 230 V C -0.416 175.700 176.094 0.037 0.000 1.025 230 V CA -0.725 61.636 62.300 0.102 0.000 0.859 230 V CB 1.706 33.506 31.823 -0.037 0.000 0.988 230 V HN 0.664 nan 8.190 nan 0.000 0.431 231 Y N 3.952 124.070 120.300 -0.303 0.000 2.544 231 Y HA 0.174 4.724 4.550 -0.000 0.000 0.330 231 Y C 1.656 177.173 175.900 -0.638 0.000 1.136 231 Y CA 0.208 57.814 58.100 -0.824 0.000 1.417 231 Y CB 1.405 39.387 38.460 -0.796 0.000 1.229 231 Y HN 0.839 nan 8.280 nan 0.000 0.532 232 T N 1.129 115.180 114.554 -0.838 0.000 3.100 232 T HA 0.056 4.406 4.350 -0.000 0.000 0.253 232 T C 0.373 174.510 174.700 -0.940 0.000 1.118 232 T CA 1.042 62.704 62.100 -0.730 0.000 1.058 232 T CB -0.326 68.221 68.868 -0.534 0.000 0.953 232 T HN 0.918 nan 8.240 nan 0.000 0.515 233 H N -0.352 117.737 119.070 -1.635 0.000 3.270 233 H HA -0.126 4.430 4.556 -0.000 0.000 0.215 233 H C -0.570 174.410 175.328 -0.581 0.000 1.133 233 H CA 0.943 56.233 56.048 -1.263 0.000 1.150 233 H CB -2.334 27.066 29.762 -0.603 0.000 1.166 233 H HN 0.700 nan 8.280 nan 0.000 0.315 234 H N 0.762 119.545 119.070 -0.477 0.000 2.519 234 H HA 0.500 5.056 4.556 -0.000 0.000 0.316 234 H C 0.354 175.563 175.328 -0.198 0.000 1.065 234 H CA 0.116 55.996 56.048 -0.281 0.000 1.264 234 H CB 1.453 31.133 29.762 -0.137 0.000 1.413 234 H HN 0.320 nan 8.280 nan 0.000 0.465 235 S N 3.059 118.602 115.700 -0.262 0.000 2.595 235 S HA 0.675 5.145 4.470 -0.000 0.000 0.281 235 S C -1.267 172.945 174.600 -0.647 0.000 1.117 235 S CA -0.877 57.208 58.200 -0.192 0.000 0.873 235 S CB 1.687 64.891 63.200 0.008 0.000 1.108 235 S HN 0.352 nan 8.310 nan 0.000 0.477 236 F N 1.232 121.192 119.950 0.017 0.000 2.569 236 F HA 0.616 5.142 4.527 -0.000 0.000 0.312 236 F C -2.465 173.376 175.800 0.070 0.000 1.109 236 F CA -2.056 55.982 58.000 0.064 0.000 0.919 236 F CB 2.424 41.513 39.000 0.148 0.000 1.211 236 F HN 0.400 nan 8.300 nan 0.000 0.446 237 P HA 0.088 nan 4.420 nan 0.000 0.271 237 P C -0.189 177.167 177.300 0.093 0.000 1.216 237 P CA -0.180 62.971 63.100 0.084 0.000 0.776 237 P CB 1.703 33.405 31.700 0.004 0.000 0.881 238 L N 2.836 124.070 121.223 0.019 0.000 2.693 238 L HA 0.346 4.686 4.340 -0.000 0.000 0.235 238 L C 0.902 177.682 176.870 -0.150 0.000 1.127 238 L CA 0.170 55.010 54.840 0.001 0.000 0.914 238 L CB -0.638 41.445 42.059 0.041 0.000 1.193 238 L HN 0.442 nan 8.230 nan 0.000 0.502 239 I N -4.813 115.590 120.570 -0.277 0.000 2.969 239 I HA 0.565 4.735 4.170 -0.000 0.000 0.307 239 I C -2.644 173.147 176.117 -0.543 0.000 1.149 239 I CA -2.383 58.542 61.300 -0.625 0.000 1.008 239 I CB 2.080 39.699 38.000 -0.634 0.000 1.232 239 I HN -0.225 nan 8.210 nan 0.000 0.435 240 P HA 0.218 nan 4.420 nan 0.000 0.264 240 P C -2.484 174.671 177.300 -0.240 0.000 1.193 240 P CA -0.460 62.409 63.100 -0.385 0.000 0.763 240 P CB -0.172 31.318 31.700 -0.350 0.000 0.810 241 P HA 0.014 nan 4.420 nan 0.000 0.262 241 P C 1.072 178.325 177.300 -0.078 0.000 1.182 241 P CA 1.359 64.401 63.100 -0.096 0.000 0.761 241 P CB 0.166 31.829 31.700 -0.063 0.000 0.795 242 G N 3.138 111.901 108.800 -0.062 0.000 2.184 242 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 242 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 242 G C 0.366 175.249 174.900 -0.027 0.000 0.975 242 G CA -0.180 44.898 45.100 -0.035 0.000 0.642 242 G HN 0.622 nan 8.290 nan 0.000 0.536 243 I N 2.510 123.043 120.570 -0.060 0.000 2.710 243 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 243 I C -1.422 174.722 176.117 0.044 0.000 1.181 243 I CA -1.570 59.711 61.300 -0.032 0.000 1.430 243 I CB 0.749 38.667 38.000 -0.136 0.000 1.367 243 I HN -0.055 nan 8.210 nan 0.000 0.577 244 P HA 0.030 nan 4.420 nan 0.000 0.263 244 P C -0.949 176.473 177.300 0.202 0.000 1.195 244 P CA 0.265 63.432 63.100 0.111 0.000 0.762 244 P CB 0.305 32.065 31.700 0.099 0.000 0.799 245 D N 0.666 121.164 120.400 0.163 0.000 2.692 245 D HA 0.098 4.738 4.640 -0.000 0.000 0.290 245 D C 0.148 176.508 176.300 0.099 0.000 1.455 245 D CA -0.303 53.827 54.000 0.218 0.000 0.796 245 D CB -0.246 40.724 40.800 0.285 0.000 1.131 245 D HN 0.219 nan 8.370 nan 0.000 0.467 246 R N 0.922 121.458 120.500 0.059 0.000 2.371 246 R HA 0.372 4.712 4.340 -0.000 0.000 0.312 246 R C -0.586 175.724 176.300 0.018 0.000 0.980 246 R CA -0.753 55.367 56.100 0.033 0.000 0.867 246 R CB 0.232 30.552 30.300 0.033 0.000 1.163 246 R HN 0.132 nan 8.270 nan 0.000 0.492 247 D N 5.164 125.566 120.400 0.003 0.000 2.402 247 D HA 0.016 4.656 4.640 -0.000 0.000 0.268 247 D C -1.270 175.037 176.300 0.012 0.000 1.294 247 D CA -1.740 52.260 54.000 -0.000 0.000 0.945 247 D CB 1.542 42.339 40.800 -0.005 0.000 1.112 247 D HN 0.336 nan 8.370 nan 0.000 0.517 248 P HA -0.078 nan 4.420 nan 0.000 0.223 248 P C 0.394 177.703 177.300 0.016 0.000 1.144 248 P CA 1.074 64.183 63.100 0.016 0.000 0.783 248 P CB 0.047 31.757 31.700 0.017 0.000 0.771 249 E N -0.965 119.244 120.200 0.015 0.000 2.542 249 E HA 0.406 4.756 4.350 -0.000 0.000 0.224 249 E C 0.629 177.240 176.600 0.019 0.000 1.110 249 E CA 0.045 56.455 56.400 0.016 0.000 1.350 249 E CB -0.773 28.936 29.700 0.015 0.000 1.302 249 E HN 0.150 nan 8.360 nan 0.000 0.435 250 T N -2.884 111.682 114.554 0.020 0.000 3.830 250 T HA 0.215 4.565 4.350 -0.000 0.000 0.283 250 T C 1.848 176.564 174.700 0.027 0.000 0.919 250 T CA 0.333 62.448 62.100 0.025 0.000 0.712 250 T CB -0.456 68.428 68.868 0.027 0.000 1.177 250 T HN 1.488 nan 8.240 nan 0.000 0.879 251 G N 2.092 110.906 108.800 0.024 0.000 2.451 251 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 251 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 251 G C 0.486 175.403 174.900 0.029 0.000 1.033 251 G CA 1.633 46.748 45.100 0.025 0.000 0.633 251 G HN 1.168 nan 8.290 nan 0.000 0.537 252 K N 1.086 121.506 120.400 0.033 0.000 2.276 252 K HA 0.638 4.958 4.320 -0.000 0.000 0.259 252 K C 1.240 177.856 176.600 0.026 0.000 1.001 252 K CA 0.661 56.972 56.287 0.040 0.000 0.927 252 K CB -0.273 32.259 32.500 0.053 0.000 0.969 252 K HN 1.837 nan 8.250 nan 0.000 0.490 253 G N -0.175 108.643 108.800 0.029 0.000 2.559 253 G HA2 0.352 4.312 3.960 -0.000 0.000 0.235 253 G HA3 0.352 4.312 3.960 -0.000 0.000 0.235 253 G C 0.854 175.732 174.900 -0.037 0.000 1.266 253 G CA -0.378 44.732 45.100 0.017 0.000 0.847 253 G HN 0.627 nan 8.290 nan 0.000 0.583 254 L N 0.427 121.593 121.223 -0.095 0.000 2.477 254 L HA 0.224 4.563 4.340 -0.000 0.000 0.220 254 L C -0.041 176.469 176.870 -0.599 0.000 1.106 254 L CA 0.293 54.926 54.840 -0.345 0.000 0.851 254 L CB -0.094 41.695 42.059 -0.451 0.000 0.994 254 L HN 0.450 nan 8.230 nan 0.000 0.462 255 Y N -0.710 119.601 120.300 0.017 0.000 2.485 255 Y HA 0.539 5.089 4.550 -0.000 0.000 0.345 255 Y C -0.104 175.797 175.900 0.003 0.000 0.998 255 Y CA -0.975 57.135 58.100 0.016 0.000 1.059 255 Y CB 1.492 39.971 38.460 0.032 0.000 1.234 255 Y HN -0.199 nan 8.280 nan 0.000 0.461 256 R N 1.701 122.281 120.500 0.133 0.000 2.507 256 R HA 0.641 4.981 4.340 -0.000 0.000 0.298 256 R C -0.786 175.539 176.300 0.041 0.000 1.087 256 R CA -0.841 55.298 56.100 0.064 0.000 0.917 256 R CB 1.687 32.001 30.300 0.023 0.000 1.173 256 R HN 0.819 nan 8.270 nan 0.000 0.472 257 A N 1.824 124.665 122.820 0.035 0.000 2.507 257 A HA -0.039 4.281 4.320 -0.000 0.000 0.235 257 A C 0.262 177.812 177.584 -0.057 0.000 1.070 257 A CA 0.344 52.384 52.037 0.005 0.000 0.768 257 A CB 0.315 19.322 19.000 0.012 0.000 1.011 257 A HN 0.842 nan 8.150 nan 0.000 0.502 258 D N -0.295 120.044 120.400 -0.100 0.000 3.094 258 D HA 0.354 4.993 4.640 -0.000 0.000 0.267 258 D C -0.194 175.885 176.300 -0.368 0.000 1.542 258 D CA 0.670 54.547 54.000 -0.205 0.000 1.157 258 D CB 0.440 41.130 40.800 -0.184 0.000 1.098 258 D HN 0.358 nan 8.370 nan 0.000 0.340 259 V N -0.183 119.476 119.914 -0.427 0.000 3.007 259 V HA 0.519 4.639 4.120 -0.000 0.000 0.311 259 V C -0.992 174.867 176.094 -0.392 0.000 1.120 259 V CA -0.781 61.038 62.300 -0.801 0.000 0.980 259 V CB 1.914 33.154 31.823 -0.971 0.000 1.033 259 V HN 0.679 nan 8.190 nan 0.000 0.429 260 C N 2.180 121.290 119.300 -0.317 0.000 2.698 260 C HA 1.041 5.501 4.460 -0.000 0.000 0.309 260 C C -0.345 174.752 174.990 0.178 0.000 1.186 260 C CA -0.584 58.449 59.018 0.025 0.000 1.474 260 C CB 0.506 28.311 27.740 0.108 0.000 2.020 260 C HN 1.565 nan 8.230 nan 0.000 0.474 261 A N 2.711 125.626 122.820 0.159 0.000 2.540 261 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 261 A C -1.376 176.269 177.584 0.101 0.000 1.056 261 A CA -0.430 51.735 52.037 0.212 0.000 0.700 261 A CB 0.658 19.817 19.000 0.266 0.000 1.280 261 A HN 0.923 nan 8.150 nan 0.000 0.398 262 L N 1.649 122.928 121.223 0.094 0.000 2.418 262 L HA 0.562 4.902 4.340 -0.000 0.000 0.265 262 L C 1.500 178.377 176.870 0.011 0.000 1.143 262 L CA 0.403 55.240 54.840 -0.005 0.000 0.809 262 L CB 1.173 43.241 42.059 0.015 0.000 1.124 262 L HN 0.908 nan 8.230 nan 0.000 0.456 263 T N -1.685 112.839 114.554 -0.049 0.000 2.816 263 T HA 0.144 4.494 4.350 -0.000 0.000 0.282 263 T C 1.107 175.860 174.700 0.088 0.000 0.993 263 T CA -0.264 61.859 62.100 0.038 0.000 0.994 263 T CB 0.210 69.109 68.868 0.051 0.000 1.025 263 T HN 0.411 nan 8.240 nan 0.000 0.529 264 F N 1.683 121.632 119.950 -0.001 0.000 2.115 264 F HA -0.183 4.343 4.527 -0.000 0.000 0.300 264 F C 2.532 178.346 175.800 0.023 0.000 1.092 264 F CA 2.425 60.424 58.000 -0.003 0.000 1.245 264 F CB -0.947 38.055 39.000 0.003 0.000 0.995 264 F HN 0.692 nan 8.300 nan 0.000 0.481 265 S N -0.577 114.975 115.700 -0.248 0.000 2.489 265 S HA 0.196 4.666 4.470 -0.000 0.000 0.228 265 S C 1.922 176.361 174.600 -0.268 0.000 0.995 265 S CA 0.702 58.678 58.200 -0.372 0.000 0.934 265 S CB -0.653 62.494 63.200 -0.088 0.000 0.771 265 S HN 1.171 nan 8.310 nan 0.000 0.522 266 G N 1.435 110.121 108.800 -0.190 0.000 2.179 266 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 266 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 266 G C 0.805 175.597 174.900 -0.179 0.000 0.977 266 G CA 0.571 45.552 45.100 -0.199 0.000 0.641 266 G HN 0.554 nan 8.290 nan 0.000 0.533 267 K N -1.150 119.110 120.400 -0.234 0.000 2.365 267 K HA 0.255 4.575 4.320 -0.000 0.000 0.197 267 K C 0.510 176.670 176.600 -0.732 0.000 1.042 267 K CA 0.735 56.735 56.287 -0.478 0.000 0.987 267 K CB 0.201 32.297 32.500 -0.673 0.000 0.779 267 K HN 0.560 nan 8.250 nan 0.000 0.484 271 A N 1.239 124.142 122.820 0.139 0.000 2.594 271 A HA 0.955 5.275 4.320 -0.000 0.000 0.291 271 A C -1.115 176.484 177.584 0.024 0.000 1.105 271 A CA -0.192 51.890 52.037 0.075 0.000 0.694 271 A CB 1.999 21.082 19.000 0.138 0.000 1.291 271 A HN 1.241 nan 8.150 nan 0.000 0.410 272 S N -0.485 115.206 115.700 -0.015 0.000 2.671 272 S HA 0.933 5.403 4.470 -0.000 0.000 0.277 272 S C -0.561 174.035 174.600 -0.006 0.000 1.165 272 S CA 0.098 58.291 58.200 -0.012 0.000 0.822 272 S CB 1.420 64.590 63.200 -0.050 0.000 1.150 272 S HN 2.311 nan 8.310 nan 0.000 0.479 273 S N -0.088 115.632 115.700 0.034 0.000 2.550 273 S HA 0.813 5.283 4.470 -0.000 0.000 0.270 273 S C -1.079 173.567 174.600 0.078 0.000 1.145 273 S CA -1.180 57.053 58.200 0.056 0.000 0.852 273 S CB 1.626 64.886 63.200 0.100 0.000 1.119 273 S HN 1.156 nan 8.310 nan 0.000 0.465 274 R N 0.664 121.201 120.500 0.062 0.000 2.832 274 R HA 0.877 5.217 4.340 -0.000 0.000 0.271 274 R C -0.549 175.807 176.300 0.092 0.000 0.996 274 R CA -0.983 55.130 56.100 0.023 0.000 0.977 274 R CB 1.447 31.688 30.300 -0.098 0.000 1.168 274 R HN 0.824 nan 8.270 nan 0.000 0.482 275 A N 1.009 123.835 122.820 0.009 0.000 2.295 275 A HA 0.302 4.622 4.320 -0.000 0.000 0.318 275 A C 0.028 177.474 177.584 -0.230 0.000 1.134 275 A CA -0.895 51.066 52.037 -0.127 0.000 0.827 275 A CB 0.705 19.659 19.000 -0.076 0.000 1.136 275 A HN 0.834 nan 8.150 nan 0.000 0.493 276 N N 0.161 118.698 118.700 -0.271 0.000 2.398 276 N HA 0.067 4.807 4.740 -0.000 0.000 0.188 276 N C -0.476 174.966 175.510 -0.113 0.000 1.122 276 N CA 0.744 53.682 53.050 -0.186 0.000 0.866 276 N CB 0.208 38.614 38.487 -0.136 0.000 0.970 276 N HN 0.558 nan 8.380 nan 0.000 0.462 277 K N -0.457 119.879 120.400 -0.106 0.000 2.378 277 K HA 0.284 4.604 4.320 -0.000 0.000 0.252 277 K C -0.043 176.603 176.600 0.077 0.000 0.931 277 K CA -0.662 55.665 56.287 0.066 0.000 0.794 277 K CB 1.422 33.943 32.500 0.034 0.000 1.181 277 K HN -0.257 nan 8.250 nan 0.000 0.425 278 F N 1.781 121.698 119.950 -0.056 0.000 2.269 278 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 278 F C 2.233 178.020 175.800 -0.020 0.000 1.082 278 F CA 1.084 59.062 58.000 -0.037 0.000 1.360 278 F CB -0.100 38.886 39.000 -0.022 0.000 1.041 278 F HN 0.623 nan 8.300 nan 0.000 0.512 279 E N 0.800 121.101 120.200 0.169 0.000 2.502 279 E HA -0.035 4.314 4.350 -0.000 0.000 0.194 279 E C 0.287 176.922 176.600 0.058 0.000 1.062 279 E CA 0.379 56.837 56.400 0.096 0.000 0.867 279 E CB -0.335 29.410 29.700 0.075 0.000 0.888 279 E HN 0.329 nan 8.360 nan 0.000 0.510 280 L N 1.469 122.715 121.223 0.037 0.000 2.334 280 L HA 0.316 4.656 4.340 -0.000 0.000 0.275 280 L C 0.325 177.202 176.870 0.011 0.000 1.036 280 L CA -0.904 53.963 54.840 0.046 0.000 0.807 280 L CB 1.598 43.677 42.059 0.033 0.000 1.231 280 L HN -0.106 nan 8.230 nan 0.000 0.438 281 Q N 0.431 120.231 119.800 -0.000 0.000 2.259 281 Q HA 0.423 4.763 4.340 -0.000 0.000 0.246 281 Q C 0.224 176.089 176.000 -0.223 0.000 0.920 281 Q CA -0.394 55.314 55.803 -0.159 0.000 0.895 281 Q CB 1.709 30.274 28.738 -0.287 0.000 1.220 281 Q HN 0.774 nan 8.270 nan 0.000 0.439 282 G N 0.647 109.294 108.800 -0.255 0.000 2.525 282 G HA2 0.465 4.425 3.960 -0.000 0.000 0.287 282 G HA3 0.465 4.425 3.960 -0.000 0.000 0.287 282 G C -1.269 173.330 174.900 -0.501 0.000 1.350 282 G CA -0.158 44.845 45.100 -0.161 0.000 1.039 282 G HN 0.483 nan 8.290 nan 0.000 0.513 283 Y N -1.864 118.426 120.300 -0.017 0.000 2.581 283 Y HA 0.617 5.166 4.550 -0.000 0.000 0.345 283 Y C -0.229 175.648 175.900 -0.039 0.000 1.036 283 Y CA -0.823 57.257 58.100 -0.033 0.000 1.042 283 Y CB 2.494 40.920 38.460 -0.057 0.000 1.289 283 Y HN 0.477 nan 8.280 nan 0.000 0.471 284 I N 1.511 122.168 120.570 0.145 0.000 2.582 284 I HA 0.890 5.060 4.170 -0.000 0.000 0.292 284 I C -1.390 174.778 176.117 0.084 0.000 1.066 284 I CA -0.596 60.750 61.300 0.076 0.000 1.053 284 I CB 1.370 39.364 38.000 -0.011 0.000 1.241 284 I HN 0.760 nan 8.210 nan 0.000 0.421 285 A N 4.503 127.226 122.820 -0.161 0.000 2.469 285 A HA 0.932 5.252 4.320 -0.000 0.000 0.299 285 A C -0.766 176.124 177.584 -1.156 0.000 1.098 285 A CA -0.484 51.120 52.037 -0.721 0.000 0.737 285 A CB 1.742 20.457 19.000 -0.475 0.000 1.312 285 A HN 0.842 nan 8.150 nan 0.000 0.414 286 G N -0.307 107.234 108.800 -2.099 0.000 2.591 286 G HA2 0.686 4.646 3.960 -0.000 0.000 0.306 286 G HA3 0.686 4.646 3.960 -0.000 0.000 0.306 286 G C -1.387 172.723 174.900 -1.316 0.000 1.334 286 G CA -0.404 43.841 45.100 -1.425 0.000 0.981 286 G HN 0.427 nan 8.290 nan 0.000 0.491 287 F N -0.055 119.621 119.950 -0.456 0.000 2.588 287 F HA 0.609 5.136 4.527 -0.000 0.000 0.314 287 F C 0.255 175.929 175.800 -0.209 0.000 1.069 287 F CA -0.962 56.808 58.000 -0.382 0.000 0.931 287 F CB 3.012 41.697 39.000 -0.525 0.000 1.260 287 F HN 0.327 nan 8.300 nan 0.000 0.465 288 K N 2.515 122.914 120.400 -0.003 0.000 2.182 288 K HA 0.738 5.058 4.320 -0.000 0.000 0.262 288 K C -1.649 174.847 176.600 -0.174 0.000 0.957 288 K CA -0.489 55.762 56.287 -0.060 0.000 0.842 288 K CB 1.087 33.584 32.500 -0.004 0.000 1.099 288 K HN 0.648 nan 8.250 nan 0.000 0.438 289 L N 4.429 125.508 121.223 -0.240 0.000 2.322 289 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 289 L C 0.336 177.107 176.870 -0.164 0.000 1.014 289 L CA -1.056 53.666 54.840 -0.196 0.000 0.815 289 L CB 1.667 43.651 42.059 -0.125 0.000 1.247 289 L HN 0.590 nan 8.230 nan 0.000 0.421 290 R N 0.963 121.362 120.500 -0.168 0.000 2.774 290 R HA 0.027 4.367 4.340 -0.000 0.000 0.269 290 R C 0.321 176.555 176.300 -0.109 0.000 1.068 290 R CA -0.636 55.383 56.100 -0.134 0.000 1.180 290 R CB 0.699 30.919 30.300 -0.134 0.000 1.077 290 R HN 0.576 nan 8.270 nan 0.000 0.513 291 D N 0.548 120.912 120.400 -0.059 0.000 2.178 291 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 291 D C 1.732 178.027 176.300 -0.009 0.000 0.980 291 D CA 1.276 55.280 54.000 0.006 0.000 0.842 291 D CB -0.274 40.531 40.800 0.008 0.000 0.948 291 D HN 0.632 nan 8.370 nan 0.000 0.472 292 C N -1.463 117.788 119.300 -0.082 0.000 2.500 292 C HA 0.525 4.985 4.460 -0.000 0.000 0.273 292 C C 1.946 176.789 174.990 -0.245 0.000 1.428 292 C CA 0.273 59.252 59.018 -0.065 0.000 1.766 292 C CB -0.353 27.390 27.740 0.005 0.000 1.817 292 C HN 0.406 nan 8.230 nan 0.000 0.543 293 G N 0.793 109.225 108.800 -0.613 0.000 2.316 293 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.203 293 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.203 293 G C 0.284 174.602 174.900 -0.969 0.000 0.999 293 G CA 0.190 44.664 45.100 -1.044 0.000 0.649 293 G HN 1.090 nan 8.290 nan 0.000 0.489 294 S N 0.623 115.655 115.700 -1.113 0.000 2.584 294 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 294 S C 0.479 174.865 174.600 -0.356 0.000 1.346 294 S CA -0.295 57.372 58.200 -0.887 0.000 1.018 294 S CB 1.238 64.144 63.200 -0.489 0.000 0.899 294 S HN 0.580 nan 8.310 nan 0.000 0.542 295 I N 1.842 122.305 120.570 -0.178 0.000 2.379 295 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 295 I C 1.659 177.700 176.117 -0.126 0.000 1.063 295 I CA -0.097 61.083 61.300 -0.200 0.000 1.351 295 I CB 0.612 38.429 38.000 -0.305 0.000 1.410 295 I HN 0.926 nan 8.210 nan 0.000 0.505 296 E N 7.397 127.512 120.200 -0.143 0.000 2.047 296 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 296 E C 0.077 176.644 176.600 -0.054 0.000 0.987 296 E CA 1.166 57.516 56.400 -0.084 0.000 0.799 296 E CB 0.447 30.095 29.700 -0.086 0.000 0.752 296 E HN 0.709 nan 8.360 nan 0.000 0.449 297 K N -0.789 119.548 120.400 -0.106 0.000 2.642 297 K HA 0.182 4.502 4.320 -0.000 0.000 0.290 297 K C -1.377 175.132 176.600 -0.151 0.000 1.006 297 K CA -0.882 55.364 56.287 -0.068 0.000 0.869 297 K CB 0.750 33.240 32.500 -0.018 0.000 1.499 297 K HN -0.082 nan 8.250 nan 0.000 0.403 298 Q N 1.609 121.336 119.800 -0.122 0.000 2.296 298 Q HA 0.273 4.613 4.340 -0.000 0.000 0.257 298 Q C -0.139 175.701 176.000 -0.266 0.000 0.942 298 Q CA -0.466 55.143 55.803 -0.324 0.000 0.939 298 Q CB 1.034 29.680 28.738 -0.155 0.000 1.198 298 Q HN 0.754 nan 8.270 nan 0.000 0.429 299 L N 4.422 125.441 121.223 -0.340 0.000 2.162 299 L HA 0.181 4.521 4.340 -0.000 0.000 0.205 299 L C 0.188 177.071 176.870 0.021 0.000 1.086 299 L CA 0.431 55.217 54.840 -0.090 0.000 0.778 299 L CB -0.043 42.081 42.059 0.108 0.000 0.928 299 L HN 0.653 nan 8.230 nan 0.000 0.446 300 F N -1.970 117.847 119.950 -0.221 0.000 2.741 300 F HA 0.661 5.188 4.527 -0.000 0.000 0.311 300 F C -1.623 174.075 175.800 -0.170 0.000 1.149 300 F CA -1.682 56.239 58.000 -0.133 0.000 0.930 300 F CB 1.468 40.445 39.000 -0.039 0.000 1.312 300 F HN -0.320 nan 8.300 nan 0.000 0.450 301 L N 2.304 123.623 121.223 0.160 0.000 2.611 301 L HA 0.754 5.094 4.340 -0.000 0.000 0.263 301 L C -1.568 175.457 176.870 0.257 0.000 0.969 301 L CA 0.024 54.915 54.840 0.085 0.000 0.894 301 L CB 1.712 43.746 42.059 -0.042 0.000 1.229 301 L HN 0.812 nan 8.230 nan 0.000 0.416 302 S N 4.560 120.473 115.700 0.354 0.000 2.570 302 S HA 0.775 5.245 4.470 -0.000 0.000 0.286 302 S C -2.819 171.902 174.600 0.201 0.000 1.099 302 S CA -1.213 57.148 58.200 0.268 0.000 0.913 302 S CB 2.189 65.483 63.200 0.158 0.000 1.085 302 S HN 0.408 nan 8.310 nan 0.000 0.480 303 P HA 0.206 nan 4.420 nan 0.000 0.271 303 P C -0.210 176.968 177.300 -0.203 0.000 1.216 303 P CA -0.193 62.721 63.100 -0.310 0.000 0.776 303 P CB 0.262 31.837 31.700 -0.208 0.000 0.881 304 T N 0.253 114.649 114.554 -0.263 0.000 2.912 304 T HA 0.362 4.712 4.350 -0.000 0.000 0.280 304 T C -1.870 172.751 174.700 -0.131 0.000 0.989 304 T CA -1.929 60.079 62.100 -0.153 0.000 0.995 304 T CB 0.330 69.114 68.868 -0.140 0.000 1.077 304 T HN 0.123 nan 8.240 nan 0.000 0.531 305 P HA 0.034 nan 4.420 nan 0.000 0.217 305 P C 0.868 178.122 177.300 -0.077 0.000 1.150 305 P CA 1.043 64.084 63.100 -0.098 0.000 0.832 305 P CB -0.034 31.574 31.700 -0.154 0.000 0.787 306 T N -5.299 109.213 114.554 -0.071 0.000 2.762 306 T HA 0.330 4.680 4.350 -0.000 0.000 0.272 306 T C 1.207 175.836 174.700 -0.118 0.000 0.982 306 T CA 0.061 62.124 62.100 -0.061 0.000 1.013 306 T CB 0.936 69.796 68.868 -0.014 0.000 1.309 306 T HN -0.089 nan 8.240 nan 0.000 0.572 307 S N -1.054 114.547 115.700 -0.164 0.000 2.515 307 S HA 0.299 4.769 4.470 -0.000 0.000 0.231 307 S C 1.978 176.454 174.600 -0.206 0.000 0.987 307 S CA 0.872 58.955 58.200 -0.195 0.000 0.936 307 S CB -1.129 61.887 63.200 -0.307 0.000 0.766 307 S HN 2.181 nan 8.310 nan 0.000 0.528 308 G N 0.655 109.335 108.800 -0.201 0.000 2.253 308 G HA2 0.011 3.971 3.960 -0.000 0.000 0.251 308 G HA3 0.011 3.971 3.960 -0.000 0.000 0.251 308 G C 1.342 176.091 174.900 -0.252 0.000 0.998 308 G CA 0.494 45.490 45.100 -0.173 0.000 0.621 308 G HN 1.765 nan 8.290 nan 0.000 0.524 309 G N 0.032 108.586 108.800 -0.412 0.000 2.591 309 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.298 309 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.298 309 G C 0.428 174.995 174.900 -0.556 0.000 1.195 309 G CA 1.178 45.935 45.100 -0.572 0.000 0.989 309 G HN 1.447 nan 8.290 nan 0.000 0.551 310 H N 0.518 119.347 119.070 -0.402 0.000 2.539 310 H HA 0.536 5.092 4.556 -0.000 0.000 0.267 310 H C 1.997 177.122 175.328 -0.338 0.000 0.982 310 H CA 1.078 56.821 56.048 -0.508 0.000 1.146 310 H CB 0.581 29.708 29.762 -1.059 0.000 1.382 310 H HN 0.434 nan 8.280 nan 0.000 0.577 311 S N -0.609 114.994 115.700 -0.160 0.000 3.541 311 S HA 0.127 4.597 4.470 -0.000 0.000 0.180 311 S C 0.305 174.842 174.600 -0.104 0.000 0.887 311 S CA -0.017 58.123 58.200 -0.100 0.000 1.264 311 S CB 0.165 63.319 63.200 -0.077 0.000 0.873 311 S HN 0.407 nan 8.310 nan 0.000 0.809 312 N N 0.334 118.981 118.700 -0.088 0.000 2.882 312 N HA -0.110 4.630 4.740 -0.000 0.000 0.249 312 N C -0.509 174.957 175.510 -0.074 0.000 1.079 312 N CA 0.851 53.854 53.050 -0.078 0.000 0.800 312 N CB -1.750 36.686 38.487 -0.085 0.000 1.124 312 N HN 0.686 nan 8.380 nan 0.000 0.557 313 A N 0.036 122.821 122.820 -0.057 0.000 2.492 313 A HA 0.457 4.777 4.320 -0.000 0.000 0.254 313 A C 0.884 178.459 177.584 -0.015 0.000 1.091 313 A CA 0.132 52.143 52.037 -0.042 0.000 0.768 313 A CB 0.295 19.327 19.000 0.054 0.000 1.028 313 A HN 0.619 nan 8.150 nan 0.000 0.498 314 V N 1.204 121.107 119.914 -0.018 0.000 2.567 314 V HA 0.791 4.911 4.120 -0.000 0.000 0.289 314 V C 0.326 176.490 176.094 0.118 0.000 1.049 314 V CA -0.169 62.142 62.300 0.018 0.000 0.969 314 V CB 1.534 33.349 31.823 -0.014 0.000 0.995 314 V HN 0.915 nan 8.190 nan 0.000 0.471 315 S N 5.032 120.837 115.700 0.174 0.000 2.652 315 S HA 0.583 5.053 4.470 -0.000 0.000 0.252 315 S C -2.678 172.182 174.600 0.434 0.000 1.219 315 S CA -1.101 57.284 58.200 0.308 0.000 1.151 315 S CB 0.995 64.367 63.200 0.287 0.000 1.080 315 S HN 0.805 nan 8.310 nan 0.000 0.481 316 P HA 0.127 nan 4.420 nan 0.000 0.269 316 P C -0.184 177.084 177.300 -0.054 0.000 1.209 316 P CA -0.409 62.823 63.100 0.220 0.000 0.776 316 P CB 0.322 32.159 31.700 0.228 0.000 0.876 317 C N 5.736 124.803 119.300 -0.388 0.000 2.648 317 C HA 0.140 4.600 4.460 -0.000 0.000 0.415 317 C C -0.968 173.607 174.990 -0.691 0.000 1.366 317 C CA -1.242 57.113 59.018 -1.105 0.000 1.756 317 C CB -0.817 26.401 27.740 -0.870 0.000 2.549 317 C HN 0.541 nan 8.230 nan 0.000 0.597 318 P HA -0.022 nan 4.420 nan 0.000 0.225 318 P C 0.786 177.619 177.300 -0.778 0.000 1.148 318 P CA 1.473 64.088 63.100 -0.807 0.000 0.779 318 P CB 0.023 31.119 31.700 -1.007 0.000 0.780 319 W N -1.631 119.505 121.300 -0.273 0.000 3.008 319 W HA 0.469 5.129 4.660 -0.000 0.000 0.355 319 W C 0.288 176.142 176.519 -1.108 0.000 1.095 319 W CA -0.094 56.808 57.345 -0.738 0.000 1.738 319 W CB -0.064 29.131 29.460 -0.443 0.000 1.091 319 W HN -0.102 nan 8.180 nan 0.000 0.574 320 S N 0.475 115.948 115.700 -0.378 0.000 2.562 320 S HA 0.208 4.678 4.470 -0.000 0.000 0.274 320 S C -0.007 174.628 174.600 0.059 0.000 1.160 320 S CA -0.360 57.762 58.200 -0.130 0.000 0.933 320 S CB 1.361 64.532 63.200 -0.048 0.000 1.100 320 S HN -0.168 nan 8.310 nan 0.000 0.468 321 D N 2.448 122.981 120.400 0.221 0.000 2.310 321 D HA -0.039 4.600 4.640 -0.000 0.000 0.212 321 D C 1.593 177.974 176.300 0.136 0.000 0.965 321 D CA 0.971 55.117 54.000 0.245 0.000 0.879 321 D CB 0.099 41.117 40.800 0.362 0.000 0.921 321 D HN 0.822 nan 8.370 nan 0.000 0.510 322 E N -1.069 119.060 120.200 -0.119 0.000 2.160 322 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 322 E C 0.030 176.240 176.600 -0.649 0.000 0.991 322 E CA 0.839 56.932 56.400 -0.513 0.000 0.810 322 E CB 0.279 29.413 29.700 -0.943 0.000 0.742 322 E HN 0.262 nan 8.360 nan 0.000 0.466 326 I N 0.977 121.590 120.570 0.073 0.000 2.752 326 I HA 0.782 4.952 4.170 -0.000 0.000 0.295 326 I C -0.396 175.740 176.117 0.032 0.000 1.219 326 I CA -0.077 61.243 61.300 0.033 0.000 1.030 326 I CB 2.496 40.500 38.000 0.007 0.000 1.259 326 I HN 1.099 nan 8.210 nan 0.000 0.423 327 T N 2.224 116.772 114.554 -0.010 0.000 2.924 327 T HA 0.663 5.013 4.350 -0.000 0.000 0.291 327 T C -1.230 173.445 174.700 -0.041 0.000 1.045 327 T CA -0.688 61.390 62.100 -0.037 0.000 1.015 327 T CB 1.935 70.715 68.868 -0.148 0.000 1.103 327 T HN 0.696 nan 8.240 nan 0.000 0.496 328 D N 0.396 120.778 120.400 -0.031 0.000 2.661 328 D HA 0.222 4.862 4.640 -0.000 0.000 0.228 328 D C -1.128 175.140 176.300 -0.053 0.000 1.210 328 D CA -0.609 53.369 54.000 -0.037 0.000 0.826 328 D CB 2.226 43.042 40.800 0.027 0.000 1.542 328 D HN 0.641 nan 8.370 nan 0.000 0.447 329 D N 0.481 120.839 120.400 -0.071 0.000 2.538 329 D HA -0.022 4.618 4.640 -0.000 0.000 0.231 329 D C 0.890 177.204 176.300 0.023 0.000 1.229 329 D CA -0.143 53.848 54.000 -0.016 0.000 0.828 329 D CB 0.646 41.456 40.800 0.017 0.000 1.035 329 D HN 0.559 nan 8.370 nan 0.000 0.495 330 Q N 0.679 120.465 119.800 -0.024 0.000 2.134 330 Q HA -0.006 4.334 4.340 -0.000 0.000 0.195 330 Q C 1.231 177.333 176.000 0.169 0.000 0.958 330 Q CA 1.022 56.825 55.803 -0.000 0.000 0.840 330 Q CB 0.382 29.001 28.738 -0.198 0.000 0.918 330 Q HN 0.216 nan 8.270 nan 0.000 0.467 331 E N -1.635 118.650 120.200 0.142 0.000 2.434 331 E HA 0.189 4.539 4.350 -0.000 0.000 0.207 331 E C -0.101 176.458 176.600 -0.068 0.000 0.929 331 E CA 0.372 56.831 56.400 0.099 0.000 1.001 331 E CB 1.398 31.245 29.700 0.245 0.000 1.016 331 E HN 0.489 nan 8.360 nan 0.000 0.502 332 G N 1.700 110.512 108.800 0.021 0.000 2.392 332 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 332 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 332 G C -0.828 174.106 174.900 0.057 0.000 1.097 332 G CA -0.350 44.812 45.100 0.103 0.000 0.840 332 G HN 0.044 nan 8.290 nan 0.000 0.492 333 W N -0.516 120.879 121.300 0.158 0.000 2.570 333 W HA 0.774 5.434 4.660 0.000 0.000 0.337 333 W C 0.201 176.801 176.519 0.135 0.000 1.067 333 W CA -1.233 56.187 57.345 0.124 0.000 1.229 333 W CB 1.476 30.963 29.460 0.045 0.000 1.355 333 W HN 0.160 nan 8.180 nan 0.000 0.555 334 L N 3.506 124.970 121.223 0.402 0.000 2.316 334 L HA 0.495 4.835 4.340 -0.000 0.000 0.280 334 L C -0.681 176.287 176.870 0.163 0.000 1.006 334 L CA -0.323 54.648 54.840 0.219 0.000 0.836 334 L CB 0.787 42.953 42.059 0.179 0.000 1.221 334 L HN 0.607 nan 8.230 nan 0.000 0.418 335 E N 5.203 125.464 120.200 0.102 0.000 2.221 335 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 335 E C -1.031 175.548 176.600 -0.036 0.000 0.933 335 E CA -0.841 55.560 56.400 0.001 0.000 0.809 335 E CB 3.128 32.834 29.700 0.010 0.000 1.190 335 E HN 0.545 nan 8.360 nan 0.000 0.406 336 I N 2.425 122.880 120.570 -0.192 0.000 2.466 336 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 336 I C -1.252 174.752 176.117 -0.188 0.000 1.026 336 I CA -0.703 60.498 61.300 -0.166 0.000 1.078 336 I CB 0.920 38.616 38.000 -0.506 0.000 1.249 336 I HN 0.427 nan 8.210 nan 0.000 0.429 337 Y N 4.531 124.823 120.300 -0.013 0.000 2.528 337 Y HA 0.592 5.142 4.550 -0.000 0.000 0.335 337 Y C 0.153 176.097 175.900 0.073 0.000 1.093 337 Y CA -0.801 57.288 58.100 -0.019 0.000 1.134 337 Y CB 1.465 39.847 38.460 -0.129 0.000 1.253 337 Y HN 0.420 nan 8.280 nan 0.000 0.478 338 R N 2.046 122.575 120.500 0.048 0.000 2.460 338 R HA 0.256 4.596 4.340 -0.000 0.000 0.303 338 R C -1.562 174.658 176.300 -0.132 0.000 0.968 338 R CA -0.612 55.401 56.100 -0.144 0.000 0.889 338 R CB 0.978 31.049 30.300 -0.382 0.000 1.123 338 R HN 0.921 nan 8.270 nan 0.000 0.455 339 W N 6.204 127.333 121.300 -0.286 0.000 2.294 339 W HA 0.347 5.007 4.660 0.000 0.000 0.314 339 W C -1.271 175.148 176.519 -0.167 0.000 1.044 339 W CA -0.914 56.333 57.345 -0.163 0.000 1.284 339 W CB 1.262 30.706 29.460 -0.027 0.000 1.231 339 W HN 0.382 nan 8.180 nan 0.000 0.419 340 K N 5.498 125.696 120.400 -0.337 0.000 2.535 340 K HA 0.190 4.510 4.320 -0.000 0.000 0.250 340 K C -0.265 176.127 176.600 -0.347 0.000 0.948 340 K CA -0.267 55.844 56.287 -0.293 0.000 0.796 340 K CB 0.983 33.468 32.500 -0.024 0.000 1.216 340 K HN 0.499 nan 8.250 nan 0.000 0.432 341 D N 4.032 124.219 120.400 -0.354 0.000 2.737 341 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 341 D C -0.845 175.212 176.300 -0.405 0.000 1.155 341 D CA 1.693 55.545 54.000 -0.247 0.000 0.667 341 D CB -0.829 39.952 40.800 -0.033 0.000 1.060 341 D HN 0.889 nan 8.370 nan 0.000 0.427 342 E N -2.229 117.373 120.200 -0.996 0.000 2.476 342 E HA -0.261 4.089 4.350 -0.000 0.000 0.251 342 E C -0.262 175.628 176.600 -1.184 0.000 1.130 342 E CA 0.727 56.277 56.400 -1.417 0.000 0.736 342 E CB -1.355 27.965 29.700 -0.632 0.000 1.298 342 E HN 0.476 nan 8.360 nan 0.000 0.400 343 F N -0.471 119.035 119.950 -0.741 0.000 2.588 343 F HA 0.524 5.051 4.527 -0.000 0.000 0.310 343 F C -0.135 175.644 175.800 -0.035 0.000 1.082 343 F CA -1.150 56.723 58.000 -0.210 0.000 0.929 343 F CB 1.363 40.287 39.000 -0.126 0.000 1.254 343 F HN -0.091 nan 8.300 nan 0.000 0.455 344 L N 4.143 125.505 121.223 0.231 0.000 2.317 344 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 344 L C -0.712 176.269 176.870 0.185 0.000 1.024 344 L CA -0.267 54.669 54.840 0.161 0.000 0.810 344 L CB 0.862 42.804 42.059 -0.195 0.000 1.240 344 L HN 0.625 nan 8.230 nan 0.000 0.427 345 H N 3.642 122.840 119.070 0.213 0.000 2.865 345 H HA 0.412 4.968 4.556 -0.000 0.000 0.362 345 H C -0.974 174.433 175.328 0.133 0.000 1.114 345 H CA -1.075 55.071 56.048 0.164 0.000 1.208 345 H CB 1.178 30.977 29.762 0.062 0.000 1.727 345 H HN 0.608 nan 8.280 nan 0.000 0.534 346 R N 2.077 122.574 120.500 -0.004 0.000 2.537 346 R HA 0.177 4.516 4.340 -0.000 0.000 0.280 346 R C 0.371 176.589 176.300 -0.137 0.000 1.058 346 R CA 0.483 56.251 56.100 -0.555 0.000 1.057 346 R CB 0.767 30.651 30.300 -0.693 0.000 0.973 346 R HN 0.627 nan 8.270 nan 0.000 0.438 347 V N 0.124 119.966 119.914 -0.120 0.000 3.480 347 V HA 0.531 4.651 4.120 -0.000 0.000 0.263 347 V C 0.119 176.242 176.094 0.048 0.000 1.442 347 V CA 0.552 62.904 62.300 0.087 0.000 1.053 347 V CB 0.242 32.238 31.823 0.287 0.000 0.846 347 V HN 0.732 nan 8.190 nan 0.000 0.440 348 A N 1.111 123.897 122.820 -0.057 0.000 2.608 348 A HA 0.944 5.264 4.320 -0.000 0.000 0.292 348 A C -0.765 176.772 177.584 -0.078 0.000 1.066 348 A CA -0.452 51.578 52.037 -0.012 0.000 0.676 348 A CB 1.644 20.724 19.000 0.133 0.000 1.277 348 A HN 0.867 nan 8.150 nan 0.000 0.413 349 R N -0.669 119.835 120.500 0.007 0.000 2.739 349 R HA 0.753 5.093 4.340 -0.000 0.000 0.266 349 R C -2.252 174.186 176.300 0.231 0.000 1.044 349 R CA -0.693 55.455 56.100 0.080 0.000 0.885 349 R CB 1.295 31.585 30.300 -0.017 0.000 1.260 349 R HN 1.606 nan 8.270 nan 0.000 0.477 350 V N 1.131 121.232 119.914 0.312 0.000 2.888 350 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 350 V C -1.148 174.999 176.094 0.089 0.000 1.114 350 V CA -0.894 61.528 62.300 0.202 0.000 0.940 350 V CB 2.282 34.132 31.823 0.045 0.000 1.021 350 V HN 0.834 nan 8.190 nan 0.000 0.426 351 R N 5.381 125.699 120.500 -0.304 0.000 2.407 351 R HA 0.667 5.007 4.340 -0.000 0.000 0.303 351 R C -1.077 174.877 176.300 -0.576 0.000 0.981 351 R CA -0.641 54.997 56.100 -0.770 0.000 0.905 351 R CB 1.314 30.776 30.300 -1.397 0.000 1.099 351 R HN 0.764 nan 8.270 nan 0.000 0.459 352 I N 6.730 126.896 120.570 -0.674 0.000 2.437 352 I HA 0.261 4.431 4.170 -0.000 0.000 0.279 352 I C -1.817 173.974 176.117 -0.544 0.000 1.028 352 I CA -2.330 58.470 61.300 -0.834 0.000 1.142 352 I CB 1.972 38.853 38.000 -1.865 0.000 1.266 352 I HN 0.466 nan 8.210 nan 0.000 0.461 353 P HA -0.085 nan 4.420 nan 0.000 0.261 353 P C -0.036 177.196 177.300 -0.114 0.000 1.277 353 P CA 1.040 64.021 63.100 -0.199 0.000 0.748 353 P CB -0.046 31.560 31.700 -0.157 0.000 1.062 354 E N -0.086 120.039 120.200 -0.125 0.000 2.227 354 E HA 0.323 4.673 4.350 -0.000 0.000 0.268 354 E C -2.421 174.238 176.600 0.098 0.000 0.990 354 E CA -2.698 53.708 56.400 0.009 0.000 0.856 354 E CB -0.095 29.640 29.700 0.059 0.000 1.159 354 E HN -0.006 nan 8.360 nan 0.000 0.401 355 P HA 0.023 nan 4.420 nan 0.000 0.263 355 P C 0.589 178.002 177.300 0.189 0.000 1.195 355 P CA 0.863 64.047 63.100 0.139 0.000 0.762 355 P CB 0.176 31.944 31.700 0.113 0.000 0.799 356 G N 2.910 111.838 108.800 0.213 0.000 2.180 356 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 356 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 356 G C 0.132 175.149 174.900 0.196 0.000 0.989 356 G CA -0.324 44.935 45.100 0.264 0.000 0.692 356 G HN 0.547 nan 8.290 nan 0.000 0.526 357 F N 1.627 121.599 119.950 0.036 0.000 2.578 357 F HA 0.461 4.988 4.527 -0.000 0.000 0.376 357 F C 0.994 176.761 175.800 -0.055 0.000 1.085 357 F CA 1.605 59.557 58.000 -0.080 0.000 1.260 357 F CB 0.503 39.319 39.000 -0.306 0.000 1.095 357 F HN 1.227 nan 8.300 nan 0.000 0.573 361 A N 1.550 124.257 122.820 -0.189 0.000 2.330 361 A HA 0.777 5.097 4.320 -0.000 0.000 0.327 361 A C 0.031 177.511 177.584 -0.174 0.000 1.155 361 A CA -0.871 51.047 52.037 -0.197 0.000 0.803 361 A CB 0.535 19.407 19.000 -0.213 0.000 1.208 361 A HN 0.707 nan 8.150 nan 0.000 0.477 362 I N -2.101 118.378 120.570 -0.152 0.000 2.569 362 I HA 0.697 4.867 4.170 -0.000 0.000 0.296 362 I C -1.371 174.901 176.117 0.258 0.000 1.028 362 I CA -0.990 60.340 61.300 0.050 0.000 1.082 362 I CB 1.639 39.595 38.000 -0.073 0.000 1.264 362 I HN 0.654 nan 8.210 nan 0.000 0.429 363 W N 4.628 126.156 121.300 0.380 0.000 2.338 363 W HA 0.479 5.139 4.660 -0.000 0.000 0.307 363 W C -0.720 176.162 176.519 0.604 0.000 1.167 363 W CA -0.258 57.353 57.345 0.443 0.000 1.208 363 W CB 0.606 30.181 29.460 0.192 0.000 1.228 363 W HN 0.431 nan 8.180 nan 0.000 0.499 364 Y N 4.460 125.157 120.300 0.660 0.000 2.376 364 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 364 Y C 0.099 176.298 175.900 0.498 0.000 0.965 364 Y CA -0.607 57.659 58.100 0.277 0.000 1.078 364 Y CB 0.800 39.370 38.460 0.182 0.000 1.193 364 Y HN 0.608 nan 8.280 nan 0.000 0.452 365 D N 0.000 120.525 120.400 0.208 0.000 6.856 365 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 365 D CA 0.000 54.185 54.000 0.309 0.000 0.868 365 D CB 0.000 41.187 40.800 0.644 0.000 0.688 365 D HN 0.000 nan 8.370 nan 0.000 0.683