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 2qcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVAQC DATA SEQUENCE SGVTFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.648 174.600 0.080 0.000 1.055 1 S CA 0.000 58.233 58.200 0.055 0.000 1.107 1 S CB 0.000 63.227 63.200 0.046 0.000 0.593 2 G N 0.797 109.656 108.800 0.099 0.000 2.453 2 G HA2 0.267 4.179 3.960 -0.081 0.000 0.665 2 G HA3 0.267 4.179 3.960 -0.081 0.000 0.665 2 G C -1.107 173.857 174.900 0.108 0.000 1.411 2 G CA -0.303 44.891 45.100 0.157 0.000 0.889 2 G HN 1.124 nan 8.290 nan 0.000 0.651 3 F N 2.750 122.697 119.950 -0.006 0.000 2.538 3 F HA 0.655 5.145 4.527 -0.062 0.000 0.371 3 F C 0.770 176.410 175.800 -0.267 0.000 1.087 3 F CA -0.168 57.700 58.000 -0.220 0.000 1.250 3 F CB 0.661 39.351 39.000 -0.518 0.000 1.110 3 F HN 0.383 nan 8.300 nan 0.000 0.570 4 R N 5.849 125.800 120.500 -0.916 0.000 2.437 4 R HA 0.283 4.575 4.340 -0.081 0.000 0.310 4 R C -0.496 175.359 176.300 -0.741 0.000 0.955 4 R CA -0.895 54.854 56.100 -0.587 0.000 0.851 4 R CB 1.689 31.789 30.300 -0.332 0.000 1.161 4 R HN 0.711 nan 8.270 nan 0.000 0.446 5 K N 1.754 121.956 120.400 -0.330 0.000 2.258 5 K HA 0.120 4.391 4.320 -0.081 0.000 0.264 5 K C 0.578 177.224 176.600 0.077 0.000 1.007 5 K CA -0.469 55.788 56.287 -0.052 0.000 0.941 5 K CB 0.548 33.073 32.500 0.041 0.000 0.966 5 K HN 0.231 nan 8.250 nan 0.000 0.480 6 M N 2.270 121.983 119.600 0.187 0.000 2.228 6 M HA 0.122 4.554 4.480 -0.081 0.000 0.351 6 M C -0.700 175.814 176.300 0.357 0.000 1.233 6 M CA 0.200 55.622 55.300 0.203 0.000 1.129 6 M CB 0.708 33.426 32.600 0.196 0.000 1.604 6 M HN 0.664 nan 8.290 nan 0.000 0.457 7 A N 4.706 127.626 122.820 0.166 0.000 2.401 7 A HA 0.590 4.862 4.320 -0.081 0.000 0.259 7 A C -0.919 176.701 177.584 0.060 0.000 1.103 7 A CA -0.274 51.813 52.037 0.082 0.000 0.789 7 A CB -0.183 18.795 19.000 -0.036 0.000 1.035 7 A HN 0.747 nan 8.150 nan 0.000 0.491 8 F N 1.817 121.685 119.950 -0.137 0.000 2.557 8 F HA 0.568 5.071 4.527 -0.040 0.000 0.336 8 F C -1.721 174.045 175.800 -0.056 0.000 1.058 8 F CA -2.230 55.719 58.000 -0.085 0.000 0.988 8 F CB 1.270 40.214 39.000 -0.093 0.000 1.275 8 F HN 0.384 nan 8.300 nan 0.000 0.488 9 P HA 0.090 nan 4.420 nan 0.000 0.271 9 P C 0.003 177.423 177.300 0.200 0.000 1.216 9 P CA -0.025 63.129 63.100 0.090 0.000 0.776 9 P CB 1.192 32.921 31.700 0.049 0.000 0.881 10 S N 1.249 117.036 115.700 0.145 0.000 2.501 10 S HA 0.118 4.539 4.470 -0.081 0.000 0.220 10 S C 1.566 176.179 174.600 0.022 0.000 0.997 10 S CA 0.550 58.856 58.200 0.177 0.000 0.919 10 S CB -1.206 62.045 63.200 0.085 0.000 0.778 10 S HN 0.808 nan 8.310 nan 0.000 0.523 11 G N 1.805 110.614 108.800 0.015 0.000 2.258 11 G HA2 -0.348 3.564 3.960 -0.081 0.000 0.274 11 G HA3 -0.348 3.564 3.960 -0.081 0.000 0.274 11 G C 0.448 175.284 174.900 -0.108 0.000 1.021 11 G CA 0.473 45.534 45.100 -0.064 0.000 0.798 11 G HN 0.610 nan 8.290 nan 0.000 0.507 12 K N -3.343 117.019 120.400 -0.064 0.000 3.407 12 K HA -0.217 4.054 4.320 -0.081 0.000 0.312 12 K C 1.702 178.262 176.600 -0.067 0.000 1.302 12 K CA 1.236 57.493 56.287 -0.050 0.000 0.931 12 K CB -1.915 30.561 32.500 -0.041 0.000 1.257 12 K HN 0.753 nan 8.250 nan 0.000 0.454 13 V N 1.405 121.235 119.914 -0.140 0.000 2.626 13 V HA -0.254 3.817 4.120 -0.081 0.000 0.252 13 V C 2.478 178.573 176.094 0.003 0.000 1.067 13 V CA 2.038 64.263 62.300 -0.125 0.000 1.081 13 V CB -0.369 31.203 31.823 -0.419 0.000 0.686 13 V HN 0.531 nan 8.190 nan 0.000 0.468 14 E N 1.549 121.763 120.200 0.022 0.000 2.160 14 E HA -0.189 4.112 4.350 -0.081 0.000 0.195 14 E C 2.145 178.786 176.600 0.068 0.000 0.991 14 E CA 1.797 58.233 56.400 0.061 0.000 0.810 14 E CB -0.738 28.996 29.700 0.057 0.000 0.742 14 E HN 0.518 nan 8.360 nan 0.000 0.466 15 G N 0.462 109.289 108.800 0.045 0.000 2.598 15 G HA2 -0.157 3.754 3.960 -0.081 0.000 0.215 15 G HA3 -0.157 3.754 3.960 -0.081 0.000 0.215 15 G C 1.356 176.306 174.900 0.083 0.000 1.131 15 G CA 0.712 45.845 45.100 0.055 0.000 0.785 15 G HN 0.399 nan 8.290 nan 0.000 0.539 16 C N 0.845 120.189 119.300 0.075 0.000 2.791 16 C HA 0.419 4.830 4.460 -0.081 0.000 0.270 16 C C 0.690 175.786 174.990 0.178 0.000 1.257 16 C CA -0.794 58.285 59.018 0.102 0.000 1.699 16 C CB -0.858 26.900 27.740 0.031 0.000 1.904 16 C HN 0.241 nan 8.230 nan 0.000 0.603 17 M N 2.190 121.881 119.600 0.153 0.000 2.185 17 M HA 0.427 4.858 4.480 -0.081 0.000 0.357 17 M C 0.000 176.376 176.300 0.126 0.000 1.260 17 M CA 0.331 55.709 55.300 0.129 0.000 1.124 17 M CB 0.446 33.113 32.600 0.111 0.000 1.600 17 M HN 0.212 nan 8.290 nan 0.000 0.467 18 V N 1.711 121.670 119.914 0.076 0.000 3.156 18 V HA 0.696 4.768 4.120 -0.081 0.000 0.311 18 V C -0.893 175.188 176.094 -0.022 0.000 1.208 18 V CA -1.003 61.299 62.300 0.002 0.000 1.063 18 V CB 2.282 34.050 31.823 -0.093 0.000 1.098 18 V HN 0.803 nan 8.190 nan 0.000 0.452 19 Q N 0.064 119.832 119.800 -0.054 0.000 2.377 19 Q HA 0.805 5.097 4.340 -0.081 0.000 0.271 19 Q C -1.653 174.307 176.000 -0.066 0.000 1.077 19 Q CA -0.838 54.936 55.803 -0.048 0.000 0.820 19 Q CB 2.802 31.518 28.738 -0.036 0.000 1.347 19 Q HN 0.690 nan 8.270 nan 0.000 0.444 20 V N 1.422 121.303 119.914 -0.054 0.000 2.540 20 V HA 0.517 4.589 4.120 -0.081 0.000 0.302 20 V C -0.539 175.549 176.094 -0.010 0.000 1.035 20 V CA -0.542 61.736 62.300 -0.036 0.000 0.873 20 V CB 2.062 33.855 31.823 -0.050 0.000 0.992 20 V HN 0.788 nan 8.190 nan 0.000 0.428 21 T N 3.258 117.817 114.554 0.007 0.000 2.841 21 T HA 0.518 4.820 4.350 -0.081 0.000 0.283 21 T C -0.968 173.725 174.700 -0.012 0.000 1.000 21 T CA -0.363 61.730 62.100 -0.011 0.000 0.977 21 T CB 1.458 70.302 68.868 -0.040 0.000 0.979 21 T HN 0.799 nan 8.240 nan 0.000 0.446 22 C N 3.077 122.354 119.300 -0.039 0.000 2.551 22 C HA 0.766 5.178 4.460 -0.081 0.000 0.332 22 C C 1.256 176.177 174.990 -0.114 0.000 1.139 22 C CA 0.951 59.889 59.018 -0.133 0.000 1.328 22 C CB -0.298 27.387 27.740 -0.092 0.000 1.903 22 C HN 1.273 nan 8.230 nan 0.000 0.459 23 G N 5.020 113.728 108.800 -0.154 0.000 2.596 23 G HA2 -0.287 3.624 3.960 -0.081 0.000 0.304 23 G HA3 -0.287 3.624 3.960 -0.081 0.000 0.304 23 G C 0.759 175.613 174.900 -0.076 0.000 1.189 23 G CA 1.325 46.360 45.100 -0.109 0.000 0.986 23 G HN 1.842 nan 8.290 nan 0.000 0.548 24 T N -2.206 112.318 114.554 -0.049 0.000 3.129 24 T HA 0.540 4.842 4.350 -0.081 0.000 0.267 24 T C 0.519 175.207 174.700 -0.019 0.000 1.018 24 T CA 1.133 63.212 62.100 -0.034 0.000 0.903 24 T CB 0.422 69.274 68.868 -0.026 0.000 1.067 24 T HN 0.735 nan 8.240 nan 0.000 0.549 25 T N 2.545 117.090 114.554 -0.015 0.000 2.794 25 T HA 0.573 4.875 4.350 -0.081 0.000 0.280 25 T C -0.577 174.119 174.700 -0.006 0.000 0.987 25 T CA -0.339 61.764 62.100 0.005 0.000 0.993 25 T CB 1.634 70.522 68.868 0.033 0.000 0.939 25 T HN 0.160 nan 8.240 nan 0.000 0.449 26 T N 4.572 119.122 114.554 -0.008 0.000 2.841 26 T HA 0.667 4.969 4.350 -0.081 0.000 0.285 26 T C -0.884 173.804 174.700 -0.020 0.000 0.991 26 T CA -0.708 61.381 62.100 -0.019 0.000 0.966 26 T CB 0.726 69.578 68.868 -0.026 0.000 0.962 26 T HN 0.452 nan 8.240 nan 0.000 0.438 27 L N 0.999 122.200 121.223 -0.037 0.000 2.389 27 L HA 0.751 5.042 4.340 -0.081 0.000 0.249 27 L C -0.428 176.414 176.870 -0.047 0.000 1.083 27 L CA -1.210 53.603 54.840 -0.044 0.000 0.876 27 L CB 0.579 42.585 42.059 -0.089 0.000 1.489 27 L HN 0.267 nan 8.230 nan 0.000 0.412 28 N N -0.321 118.359 118.700 -0.034 0.000 2.483 28 N HA 0.698 5.390 4.740 -0.081 0.000 0.269 28 N C -0.298 175.183 175.510 -0.048 0.000 1.209 28 N CA 0.230 53.270 53.050 -0.018 0.000 0.969 28 N CB 1.619 40.125 38.487 0.030 0.000 1.173 28 N HN 1.011 nan 8.380 nan 0.000 0.475 29 G N -0.403 108.380 108.800 -0.028 0.000 2.694 29 G HA2 0.526 4.438 3.960 -0.081 0.000 0.290 29 G HA3 0.526 4.438 3.960 -0.081 0.000 0.290 29 G C -1.742 173.164 174.900 0.010 0.000 1.386 29 G CA -0.416 44.663 45.100 -0.035 0.000 0.872 29 G HN 0.381 nan 8.290 nan 0.000 0.475 30 L N 0.326 121.564 121.223 0.026 0.000 2.313 30 L HA 0.795 5.086 4.340 -0.081 0.000 0.283 30 L C -1.531 175.439 176.870 0.166 0.000 1.013 30 L CA -1.045 53.813 54.840 0.029 0.000 0.816 30 L CB 1.465 43.431 42.059 -0.155 0.000 1.236 30 L HN 0.588 nan 8.230 nan 0.000 0.419 31 W N 7.810 129.073 121.300 -0.062 0.000 2.294 31 W HA 0.668 5.279 4.660 -0.082 0.000 0.314 31 W C -2.005 174.478 176.519 -0.060 0.000 1.044 31 W CA -1.309 56.006 57.345 -0.050 0.000 1.284 31 W CB 0.832 30.267 29.460 -0.042 0.000 1.231 31 W HN 0.393 nan 8.180 nan 0.000 0.419 32 L N 8.158 129.396 121.223 0.025 0.000 2.409 32 L HA 0.312 4.604 4.340 -0.081 0.000 0.272 32 L C 0.315 177.135 176.870 -0.083 0.000 0.980 32 L CA -0.850 53.888 54.840 -0.170 0.000 0.826 32 L CB 1.817 43.701 42.059 -0.292 0.000 1.268 32 L HN 0.460 nan 8.230 nan 0.000 0.407 33 D N 1.804 122.101 120.400 -0.171 0.000 3.608 33 D HA -0.270 4.322 4.640 -0.081 0.000 0.152 33 D C 0.288 176.596 176.300 0.015 0.000 0.971 33 D CA 2.073 56.030 54.000 -0.071 0.000 1.072 33 D CB -0.267 40.559 40.800 0.044 0.000 0.507 33 D HN 0.939 nan 8.370 nan 0.000 0.520 34 D N 0.414 120.880 120.400 0.110 0.000 2.615 34 D HA 0.203 4.795 4.640 -0.081 0.000 0.236 34 D C -0.393 175.992 176.300 0.142 0.000 1.233 34 D CA -0.040 54.082 54.000 0.204 0.000 0.829 34 D CB -0.134 40.744 40.800 0.130 0.000 1.024 34 D HN 0.116 nan 8.370 nan 0.000 0.490 35 T N -0.442 114.188 114.554 0.127 0.000 2.863 35 T HA 0.533 4.834 4.350 -0.081 0.000 0.285 35 T C -0.509 174.155 174.700 -0.059 0.000 1.009 35 T CA -0.635 61.421 62.100 -0.073 0.000 0.989 35 T CB 2.510 71.240 68.868 -0.230 0.000 1.004 35 T HN -0.117 nan 8.240 nan 0.000 0.455 36 V N 3.172 122.941 119.914 -0.242 0.000 2.540 36 V HA 0.497 4.569 4.120 -0.081 0.000 0.302 36 V C -1.418 174.468 176.094 -0.347 0.000 1.035 36 V CA -0.918 61.279 62.300 -0.171 0.000 0.873 36 V CB 1.287 33.010 31.823 -0.167 0.000 0.992 36 V HN 0.836 nan 8.190 nan 0.000 0.428 37 Y N 3.512 123.758 120.300 -0.090 0.000 2.377 37 Y HA 0.737 5.238 4.550 -0.080 0.000 0.339 37 Y C 0.379 176.176 175.900 -0.172 0.000 1.011 37 Y CA -0.600 57.418 58.100 -0.136 0.000 1.093 37 Y CB 1.907 40.270 38.460 -0.162 0.000 1.201 37 Y HN 0.894 nan 8.280 nan 0.000 0.455 38 C N 1.238 120.507 119.300 -0.052 0.000 3.321 38 C HA 0.668 5.079 4.460 -0.081 0.000 0.329 38 C C -3.114 171.738 174.990 -0.230 0.000 1.394 38 C CA -2.791 56.134 59.018 -0.155 0.000 1.291 38 C CB 1.706 29.351 27.740 -0.159 0.000 1.606 38 C HN 0.521 nan 8.230 nan 0.000 0.463 39 P HA 0.236 nan 4.420 nan 0.000 0.267 39 P C 0.682 177.809 177.300 -0.288 0.000 1.205 39 P CA 0.103 62.888 63.100 -0.524 0.000 0.765 39 P CB 0.444 31.579 31.700 -0.942 0.000 0.828 40 R N 4.292 124.722 120.500 -0.115 0.000 2.237 40 R HA -0.150 4.141 4.340 -0.081 0.000 0.219 40 R C 1.600 177.979 176.300 0.133 0.000 1.080 40 R CA 1.170 57.244 56.100 -0.043 0.000 0.995 40 R CB -0.933 29.277 30.300 -0.149 0.000 0.875 40 R HN 0.618 nan 8.270 nan 0.000 0.462 41 H N 0.077 119.242 119.070 0.158 0.000 2.567 41 H HA 0.022 4.529 4.556 -0.081 0.000 0.276 41 H C 1.596 177.034 175.328 0.185 0.000 1.016 41 H CA 0.754 56.984 56.048 0.303 0.000 1.186 41 H CB 0.007 29.931 29.762 0.270 0.000 1.351 41 H HN 0.161 nan 8.280 nan 0.000 0.605 42 V N 2.515 122.420 119.914 -0.015 0.000 2.720 42 V HA -0.199 3.872 4.120 -0.081 0.000 0.256 42 V C 2.395 178.560 176.094 0.117 0.000 1.082 42 V CA 1.506 63.817 62.300 0.018 0.000 1.101 42 V CB -0.669 31.138 31.823 -0.026 0.000 0.693 42 V HN 0.646 nan 8.190 nan 0.000 0.479 43 I N -2.063 118.620 120.570 0.187 0.000 3.251 43 I HA 0.097 4.218 4.170 -0.081 0.000 0.277 43 I C 0.938 177.104 176.117 0.083 0.000 1.268 43 I CA -0.051 61.336 61.300 0.144 0.000 1.449 43 I CB -0.840 37.287 38.000 0.212 0.000 1.083 43 I HN 0.167 nan 8.210 nan 0.000 0.464 44 C N 1.695 121.066 119.300 0.118 0.000 2.536 44 C HA 0.410 4.822 4.460 -0.081 0.000 0.396 44 C C 1.101 176.108 174.990 0.028 0.000 1.279 44 C CA -0.180 58.865 59.018 0.044 0.000 2.148 44 C CB 0.647 28.421 27.740 0.058 0.000 2.584 44 C HN 0.461 nan 8.230 nan 0.000 0.579 45 T N 0.969 115.517 114.554 -0.010 0.000 2.847 45 T HA 0.426 4.727 4.350 -0.081 0.000 0.279 45 T C 1.179 175.874 174.700 -0.008 0.000 0.984 45 T CA 0.234 62.327 62.100 -0.011 0.000 0.988 45 T CB 0.894 69.746 68.868 -0.026 0.000 1.040 45 T HN 0.810 nan 8.240 nan 0.000 0.528 46 A N 1.763 124.579 122.820 -0.006 0.000 1.917 46 A HA -0.120 4.152 4.320 -0.081 0.000 0.219 46 A C 2.045 179.619 177.584 -0.017 0.000 1.182 46 A CA 2.320 54.352 52.037 -0.007 0.000 0.633 46 A CB -0.901 18.095 19.000 -0.007 0.000 0.819 46 A HN 0.972 nan 8.150 nan 0.000 0.448 47 E N -0.231 119.956 120.200 -0.022 0.000 2.106 47 E HA -0.169 4.133 4.350 -0.081 0.000 0.192 47 E C 1.456 178.033 176.600 -0.039 0.000 0.984 47 E CA 1.019 57.403 56.400 -0.027 0.000 0.806 47 E CB -0.241 29.442 29.700 -0.027 0.000 0.750 47 E HN 0.547 nan 8.360 nan 0.000 0.458 48 D N 0.613 120.984 120.400 -0.048 0.000 2.149 48 D HA -0.145 4.446 4.640 -0.081 0.000 0.198 48 D C 1.831 178.078 176.300 -0.088 0.000 0.990 48 D CA 0.908 54.860 54.000 -0.079 0.000 0.839 48 D CB -0.094 40.646 40.800 -0.099 0.000 0.948 48 D HN 0.131 nan 8.370 nan 0.000 0.460 49 M N 0.316 119.883 119.600 -0.055 0.000 2.346 49 M HA -0.103 4.329 4.480 -0.081 0.000 0.263 49 M C 2.235 178.514 176.300 -0.035 0.000 1.064 49 M CA 0.679 55.956 55.300 -0.038 0.000 1.083 49 M CB -0.820 31.768 32.600 -0.020 0.000 1.399 49 M HN 0.101 nan 8.290 nan 0.000 0.435 50 L N -0.934 120.267 121.223 -0.036 0.000 2.131 50 L HA -0.132 4.159 4.340 -0.081 0.000 0.210 50 L C 1.067 177.919 176.870 -0.030 0.000 1.092 50 L CA 0.982 55.805 54.840 -0.029 0.000 0.759 50 L CB -0.379 41.664 42.059 -0.027 0.000 0.903 50 L HN 0.482 nan 8.230 nan 0.000 0.435 51 N N -0.273 118.400 118.700 -0.045 0.000 3.029 51 N HA 0.117 4.809 4.740 -0.081 0.000 0.198 51 N C -2.728 172.736 175.510 -0.077 0.000 1.444 51 N CA -0.739 52.286 53.050 -0.042 0.000 0.784 51 N CB 1.033 39.502 38.487 -0.031 0.000 1.539 51 N HN -0.130 nan 8.380 nan 0.000 0.582 52 P HA 0.152 nan 4.420 nan 0.000 0.281 52 P C -1.264 175.902 177.300 -0.222 0.000 1.252 52 P CA -0.261 62.675 63.100 -0.274 0.000 0.778 52 P CB 1.078 32.439 31.700 -0.565 0.000 0.895 53 N N 3.015 121.609 118.700 -0.178 0.000 2.699 53 N HA 0.070 4.761 4.740 -0.081 0.000 0.232 53 N C 0.611 176.084 175.510 -0.063 0.000 1.027 53 N CA -0.401 52.616 53.050 -0.055 0.000 0.920 53 N CB 0.034 38.508 38.487 -0.022 0.000 1.148 53 N HN 0.264 nan 8.380 nan 0.000 0.509 54 Y N 1.898 122.227 120.300 0.049 0.000 2.207 54 Y HA -0.215 4.286 4.550 -0.081 0.000 0.287 54 Y C 1.754 177.691 175.900 0.062 0.000 1.156 54 Y CA 1.394 59.531 58.100 0.063 0.000 1.182 54 Y CB 0.317 38.822 38.460 0.075 0.000 0.979 54 Y HN 0.499 nan 8.280 nan 0.000 0.521 55 E N 0.090 120.407 120.200 0.194 0.000 2.051 55 E HA -0.185 4.117 4.350 -0.081 0.000 0.192 55 E C 1.721 178.378 176.600 0.096 0.000 0.991 55 E CA 1.653 58.132 56.400 0.131 0.000 0.799 55 E CB -0.328 29.429 29.700 0.095 0.000 0.748 55 E HN 0.390 nan 8.360 nan 0.000 0.449 56 D N -0.123 120.315 120.400 0.063 0.000 2.144 56 D HA -0.096 4.495 4.640 -0.081 0.000 0.200 56 D C 1.920 178.239 176.300 0.031 0.000 0.978 56 D CA 0.690 54.712 54.000 0.037 0.000 0.833 56 D CB -0.141 40.666 40.800 0.013 0.000 0.961 56 D HN 0.145 nan 8.370 nan 0.000 0.470 57 L N -0.069 121.167 121.223 0.021 0.000 2.093 57 L HA -0.114 4.177 4.340 -0.081 0.000 0.208 57 L C 2.258 179.164 176.870 0.060 0.000 1.085 57 L CA 0.385 55.231 54.840 0.010 0.000 0.755 57 L CB -0.239 41.796 42.059 -0.041 0.000 0.904 57 L HN 0.075 nan 8.230 nan 0.000 0.435 58 L N 0.698 121.993 121.223 0.122 0.000 2.141 58 L HA -0.137 4.155 4.340 -0.081 0.000 0.209 58 L C 2.286 179.248 176.870 0.154 0.000 1.094 58 L CA 1.450 56.393 54.840 0.172 0.000 0.763 58 L CB -0.378 41.818 42.059 0.228 0.000 0.908 58 L HN 0.271 nan 8.230 nan 0.000 0.437 59 I N -3.521 117.118 120.570 0.115 0.000 2.916 59 I HA -0.156 3.966 4.170 -0.081 0.000 0.267 59 I C 1.787 177.946 176.117 0.071 0.000 1.263 59 I CA 0.892 62.253 61.300 0.102 0.000 1.471 59 I CB -0.521 37.521 38.000 0.071 0.000 1.089 59 I HN 0.119 nan 8.210 nan 0.000 0.468 60 R N 1.136 121.662 120.500 0.043 0.000 2.334 60 R HA 0.243 4.535 4.340 -0.081 0.000 0.220 60 R C -0.134 176.148 176.300 -0.030 0.000 0.917 60 R CA 0.076 56.179 56.100 0.005 0.000 1.073 60 R CB 0.211 30.504 30.300 -0.012 0.000 1.056 60 R HN 0.251 nan 8.270 nan 0.000 0.506 61 K N 0.315 120.702 120.400 -0.021 0.000 2.281 61 K HA 0.402 4.673 4.320 -0.081 0.000 0.242 61 K C -0.133 176.406 176.600 -0.101 0.000 0.971 61 K CA -0.489 55.716 56.287 -0.136 0.000 0.834 61 K CB 2.078 34.444 32.500 -0.223 0.000 1.181 61 K HN -0.020 nan 8.250 nan 0.000 0.435 62 S N -0.460 115.129 115.700 -0.185 0.000 2.740 62 S HA 0.362 4.783 4.470 -0.081 0.000 0.300 62 S C 0.577 175.116 174.600 -0.102 0.000 1.147 62 S CA -0.719 57.453 58.200 -0.048 0.000 0.871 62 S CB 1.007 64.230 63.200 0.038 0.000 1.173 62 S HN 0.422 nan 8.310 nan 0.000 0.510 63 N N 0.755 119.529 118.700 0.123 0.000 2.223 63 N HA -0.146 4.545 4.740 -0.081 0.000 0.185 63 N C 1.354 176.976 175.510 0.187 0.000 1.016 63 N CA 1.478 54.661 53.050 0.222 0.000 0.863 63 N CB -0.827 37.794 38.487 0.223 0.000 0.983 63 N HN 0.798 nan 8.380 nan 0.000 0.429 64 H N 0.177 119.246 119.070 -0.002 0.000 2.546 64 H HA 0.122 4.630 4.556 -0.081 0.000 0.277 64 H C 0.940 176.186 175.328 -0.135 0.000 1.004 64 H CA 0.468 56.491 56.048 -0.043 0.000 1.231 64 H CB 0.467 30.203 29.762 -0.043 0.000 1.382 64 H HN 0.114 nan 8.280 nan 0.000 0.580 65 S N 0.180 115.680 115.700 -0.333 0.000 2.474 65 S HA -0.039 4.382 4.470 -0.081 0.000 0.235 65 S C -0.124 174.013 174.600 -0.772 0.000 0.997 65 S CA 0.468 58.288 58.200 -0.634 0.000 0.949 65 S CB -0.111 62.582 63.200 -0.844 0.000 0.766 65 S HN 0.187 nan 8.310 nan 0.000 0.517 66 F N 1.179 121.023 119.950 -0.178 0.000 2.444 66 F HA 0.567 5.046 4.527 -0.081 0.000 0.342 66 F C -0.340 175.380 175.800 -0.133 0.000 1.121 66 F CA -1.348 56.564 58.000 -0.147 0.000 0.997 66 F CB 1.091 40.014 39.000 -0.129 0.000 1.130 66 F HN -0.097 nan 8.300 nan 0.000 0.454 67 L N 5.082 126.324 121.223 0.031 0.000 2.298 67 L HA 0.712 5.004 4.340 -0.081 0.000 0.284 67 L C -1.168 175.688 176.870 -0.023 0.000 1.013 67 L CA -0.544 54.285 54.840 -0.019 0.000 0.824 67 L CB 1.174 43.198 42.059 -0.059 0.000 1.221 67 L HN 0.368 nan 8.230 nan 0.000 0.418 68 V N 5.482 125.360 119.914 -0.059 0.000 2.398 68 V HA 0.519 4.591 4.120 -0.081 0.000 0.286 68 V C -0.291 175.713 176.094 -0.151 0.000 1.026 68 V CA -0.524 61.702 62.300 -0.124 0.000 0.868 68 V CB 1.404 33.111 31.823 -0.195 0.000 0.982 68 V HN 0.779 nan 8.190 nan 0.000 0.443 69 Q N 2.979 122.696 119.800 -0.138 0.000 2.340 69 Q HA 0.766 5.058 4.340 -0.081 0.000 0.268 69 Q C -0.513 175.406 176.000 -0.135 0.000 1.031 69 Q CA -0.676 55.053 55.803 -0.123 0.000 0.804 69 Q CB 2.629 31.325 28.738 -0.071 0.000 1.286 69 Q HN 0.839 nan 8.270 nan 0.000 0.448 70 A N 2.259 124.994 122.820 -0.141 0.000 2.644 70 A HA 0.692 4.963 4.320 -0.081 0.000 0.343 70 A C 0.598 178.174 177.584 -0.014 0.000 1.324 70 A CA 0.242 52.230 52.037 -0.082 0.000 0.846 70 A CB -0.255 18.660 19.000 -0.142 0.000 1.128 70 A HN 0.944 nan 8.150 nan 0.000 0.484 71 G N 2.496 111.296 108.800 0.001 0.000 2.550 71 G HA2 -0.341 3.571 3.960 -0.081 0.000 0.277 71 G HA3 -0.341 3.571 3.960 -0.081 0.000 0.277 71 G C 0.644 175.544 174.900 -0.001 0.000 1.190 71 G CA 0.351 45.459 45.100 0.014 0.000 0.971 71 G HN 1.558 nan 8.290 nan 0.000 0.559 72 N N 0.698 119.402 118.700 0.007 0.000 2.413 72 N HA 0.230 4.922 4.740 -0.081 0.000 0.207 72 N C 0.172 175.679 175.510 -0.006 0.000 1.206 72 N CA 0.893 53.944 53.050 0.001 0.000 0.832 72 N CB 0.261 38.753 38.487 0.010 0.000 1.037 72 N HN 0.669 nan 8.380 nan 0.000 0.467 73 V N 0.651 120.554 119.914 -0.018 0.000 2.555 73 V HA 0.270 4.342 4.120 -0.081 0.000 0.302 73 V C -0.101 175.950 176.094 -0.072 0.000 1.038 73 V CA -0.945 61.336 62.300 -0.031 0.000 0.887 73 V CB 2.022 33.834 31.823 -0.019 0.000 0.991 73 V HN 0.261 nan 8.190 nan 0.000 0.434 74 Q N 3.968 123.729 119.800 -0.065 0.000 2.257 74 Q HA 0.590 4.881 4.340 -0.081 0.000 0.255 74 Q C -1.536 174.391 176.000 -0.120 0.000 0.920 74 Q CA -0.587 55.166 55.803 -0.084 0.000 0.927 74 Q CB 1.351 30.063 28.738 -0.043 0.000 1.229 74 Q HN 0.709 nan 8.270 nan 0.000 0.433 75 L N 4.724 125.837 121.223 -0.183 0.000 2.295 75 L HA 0.484 4.775 4.340 -0.081 0.000 0.281 75 L C 0.051 176.842 176.870 -0.132 0.000 1.018 75 L CA -0.611 54.093 54.840 -0.227 0.000 0.841 75 L CB 1.195 42.969 42.059 -0.475 0.000 1.218 75 L HN 0.607 nan 8.230 nan 0.000 0.424 76 R N 2.326 122.787 120.500 -0.065 0.000 2.489 76 R HA 0.260 4.552 4.340 -0.081 0.000 0.287 76 R C -0.705 175.587 176.300 -0.012 0.000 1.053 76 R CA -0.362 55.728 56.100 -0.017 0.000 1.036 76 R CB 0.808 31.110 30.300 0.004 0.000 0.966 76 R HN 0.375 nan 8.270 nan 0.000 0.432 77 V N 7.790 127.716 119.914 0.021 0.000 2.488 77 V HA 0.083 4.154 4.120 -0.081 0.000 0.277 77 V C 1.149 177.281 176.094 0.063 0.000 1.046 77 V CA 0.048 62.367 62.300 0.032 0.000 0.986 77 V CB 1.061 32.932 31.823 0.080 0.000 0.989 77 V HN 0.829 nan 8.190 nan 0.000 0.475 78 I N 1.620 122.217 120.570 0.044 0.000 4.240 78 I HA 0.723 4.844 4.170 -0.081 0.000 0.331 78 I C 0.595 176.747 176.117 0.059 0.000 1.381 78 I CA -0.052 61.280 61.300 0.053 0.000 1.136 78 I CB 0.750 38.768 38.000 0.030 0.000 1.137 78 I HN 0.613 nan 8.210 nan 0.000 0.411 79 G N 1.732 110.572 108.800 0.067 0.000 2.655 79 G HA2 0.534 4.446 3.960 -0.081 0.000 0.296 79 G HA3 0.534 4.446 3.960 -0.081 0.000 0.296 79 G C -1.725 173.208 174.900 0.054 0.000 1.485 79 G CA -0.450 44.673 45.100 0.040 0.000 0.869 79 G HN 0.441 nan 8.290 nan 0.000 0.540 80 H N -1.313 117.722 119.070 -0.058 0.000 2.996 80 H HA 0.859 5.367 4.556 -0.081 0.000 0.368 80 H C -0.717 174.567 175.328 -0.073 0.000 1.185 80 H CA -0.503 55.469 56.048 -0.127 0.000 1.160 80 H CB 1.682 31.354 29.762 -0.151 0.000 1.820 80 H HN 1.186 nan 8.280 nan 0.000 0.547 81 S N 2.365 118.024 115.700 -0.068 0.000 2.615 81 S HA 0.521 4.943 4.470 -0.081 0.000 0.269 81 S C -0.894 173.696 174.600 -0.017 0.000 1.161 81 S CA -1.107 57.057 58.200 -0.060 0.000 0.817 81 S CB 2.504 65.657 63.200 -0.078 0.000 1.131 81 S HN 0.791 nan 8.310 nan 0.000 0.467 82 M N 1.654 121.258 119.600 0.006 0.000 2.383 82 M HA 0.526 4.957 4.480 -0.081 0.000 0.325 82 M C -1.323 174.977 176.300 0.001 0.000 1.092 82 M CA -0.249 55.056 55.300 0.008 0.000 0.961 82 M CB 1.849 34.472 32.600 0.040 0.000 1.672 82 M HN 0.882 nan 8.290 nan 0.000 0.438 83 Q N 5.046 124.844 119.800 -0.005 0.000 2.394 83 Q HA 0.323 4.614 4.340 -0.081 0.000 0.261 83 Q C -0.591 175.395 176.000 -0.025 0.000 1.023 83 Q CA -0.450 55.355 55.803 0.002 0.000 0.720 83 Q CB 0.751 29.511 28.738 0.037 0.000 1.241 83 Q HN 1.079 nan 8.270 nan 0.000 0.483 84 N N 1.429 120.111 118.700 -0.030 0.000 1.293 84 N HA -0.278 4.414 4.740 -0.081 0.000 0.140 84 N C 0.004 175.466 175.510 -0.081 0.000 0.753 84 N CA 1.794 54.814 53.050 -0.051 0.000 0.979 84 N CB -1.234 37.211 38.487 -0.069 0.000 1.228 84 N HN 0.702 nan 8.380 nan 0.000 0.509 85 C N 1.776 121.011 119.300 -0.108 0.000 2.614 85 C HA 0.472 4.884 4.460 -0.081 0.000 0.299 85 C C 0.852 175.815 174.990 -0.045 0.000 1.293 85 C CA -0.406 58.541 59.018 -0.117 0.000 1.713 85 C CB -1.707 25.960 27.740 -0.121 0.000 1.890 85 C HN 0.158 nan 8.230 nan 0.000 0.602 86 L N 0.419 121.610 121.223 -0.054 0.000 2.330 86 L HA 0.568 4.860 4.340 -0.081 0.000 0.271 86 L C -0.317 176.527 176.870 -0.043 0.000 1.013 86 L CA -0.543 54.280 54.840 -0.028 0.000 0.816 86 L CB 1.523 43.581 42.059 -0.002 0.000 1.287 86 L HN 0.062 nan 8.230 nan 0.000 0.435 87 L N 2.279 123.460 121.223 -0.071 0.000 2.295 87 L HA 0.503 4.795 4.340 -0.081 0.000 0.285 87 L C -0.683 176.102 176.870 -0.141 0.000 1.035 87 L CA -0.530 54.242 54.840 -0.113 0.000 0.806 87 L CB 1.134 43.089 42.059 -0.174 0.000 1.214 87 L HN 0.640 nan 8.230 nan 0.000 0.426 88 R N 6.049 126.451 120.500 -0.162 0.000 2.343 88 R HA 0.596 4.888 4.340 -0.081 0.000 0.320 88 R C -1.357 174.781 176.300 -0.270 0.000 0.956 88 R CA -0.621 55.326 56.100 -0.255 0.000 0.836 88 R CB 1.695 31.888 30.300 -0.179 0.000 1.151 88 R HN 0.557 nan 8.270 nan 0.000 0.450 89 L N 3.292 124.321 121.223 -0.323 0.000 2.341 89 L HA 0.498 4.789 4.340 -0.081 0.000 0.278 89 L C -0.175 176.578 176.870 -0.196 0.000 1.005 89 L CA -1.177 53.505 54.840 -0.264 0.000 0.818 89 L CB 1.649 43.518 42.059 -0.316 0.000 1.259 89 L HN 0.280 nan 8.230 nan 0.000 0.418 90 K N 3.039 123.369 120.400 -0.117 0.000 2.156 90 K HA 0.599 4.871 4.320 -0.081 0.000 0.271 90 K C -0.422 176.151 176.600 -0.045 0.000 0.995 90 K CA -0.425 55.822 56.287 -0.068 0.000 0.890 90 K CB 2.428 34.905 32.500 -0.038 0.000 1.073 90 K HN 0.445 nan 8.250 nan 0.000 0.454 91 V N -1.526 118.377 119.914 -0.019 0.000 3.103 91 V HA 0.358 4.429 4.120 -0.081 0.000 0.318 91 V C 0.713 176.823 176.094 0.027 0.000 1.114 91 V CA -0.833 61.453 62.300 -0.023 0.000 1.020 91 V CB 1.745 33.506 31.823 -0.104 0.000 1.085 91 V HN 0.747 nan 8.190 nan 0.000 0.446 92 D N -0.370 120.042 120.400 0.019 0.000 2.324 92 D HA 0.133 4.724 4.640 -0.081 0.000 0.235 92 D C 0.405 176.747 176.300 0.070 0.000 1.095 92 D CA 0.500 54.523 54.000 0.039 0.000 0.871 92 D CB 0.412 41.226 40.800 0.023 0.000 0.906 92 D HN 0.709 nan 8.370 nan 0.000 0.522 93 T N -1.355 113.274 114.554 0.125 0.000 2.886 93 T HA 0.337 4.639 4.350 -0.081 0.000 0.330 93 T C -1.496 173.396 174.700 0.322 0.000 1.488 93 T CA -0.536 61.672 62.100 0.181 0.000 1.054 93 T CB 1.540 70.513 68.868 0.175 0.000 1.348 93 T HN -0.095 nan 8.240 nan 0.000 0.489 94 S N 2.591 118.426 115.700 0.224 0.000 2.578 94 S HA 0.448 4.869 4.470 -0.081 0.000 0.283 94 S C 0.010 174.548 174.600 -0.103 0.000 1.195 94 S CA -0.675 57.604 58.200 0.131 0.000 1.050 94 S CB 0.947 64.154 63.200 0.012 0.000 1.012 94 S HN 0.711 nan 8.310 nan 0.000 0.511 95 N N 3.518 121.760 118.700 -0.763 0.000 2.429 95 N HA 0.059 4.750 4.740 -0.081 0.000 0.271 95 N C -1.394 173.774 175.510 -0.570 0.000 1.272 95 N CA -1.652 50.536 53.050 -1.436 0.000 0.921 95 N CB 0.795 38.218 38.487 -1.774 0.000 1.128 95 N HN 0.272 nan 8.380 nan 0.000 0.481 96 P HA -0.103 nan 4.420 nan 0.000 0.230 96 P C -0.070 177.141 177.300 -0.149 0.000 1.158 96 P CA 1.062 64.062 63.100 -0.167 0.000 0.769 96 P CB 0.146 31.800 31.700 -0.077 0.000 0.807 97 K N -0.585 119.694 120.400 -0.201 0.000 3.167 97 K HA 0.235 4.507 4.320 -0.081 0.000 0.208 97 K C -0.562 175.953 176.600 -0.141 0.000 1.159 97 K CA -0.370 55.839 56.287 -0.130 0.000 1.018 97 K CB -0.943 31.503 32.500 -0.090 0.000 0.927 97 K HN -0.251 nan 8.250 nan 0.000 0.476 98 T N 4.874 119.332 114.554 -0.160 0.000 2.799 98 T HA 0.203 4.505 4.350 -0.081 0.000 0.296 98 T C -1.986 172.717 174.700 0.004 0.000 0.947 98 T CA -0.540 61.495 62.100 -0.107 0.000 1.141 98 T CB 0.854 69.663 68.868 -0.098 0.000 0.891 98 T HN 0.360 nan 8.240 nan 0.000 0.533 99 P HA 0.278 nan 4.420 nan 0.000 0.278 99 P C -0.429 176.978 177.300 0.178 0.000 1.266 99 P CA -0.859 62.289 63.100 0.079 0.000 0.807 99 P CB 0.910 32.636 31.700 0.043 0.000 1.094 100 K N 1.081 121.540 120.400 0.099 0.000 2.412 100 K HA 0.144 4.416 4.320 -0.081 0.000 0.281 100 K C -0.754 175.925 176.600 0.132 0.000 1.027 100 K CA -0.044 56.280 56.287 0.063 0.000 0.989 100 K CB -0.140 32.366 32.500 0.009 0.000 0.935 100 K HN 0.564 nan 8.250 nan 0.000 0.475 101 Y N 0.657 120.954 120.300 -0.004 0.000 2.670 101 Y HA 0.519 5.020 4.550 -0.081 0.000 0.334 101 Y C -1.775 174.116 175.900 -0.014 0.000 1.185 101 Y CA -1.285 56.827 58.100 0.020 0.000 1.053 101 Y CB 1.131 39.708 38.460 0.194 0.000 1.298 101 Y HN 0.592 nan 8.280 nan 0.000 0.459 102 K N 1.036 121.528 120.400 0.153 0.000 2.533 102 K HA 0.611 4.882 4.320 -0.081 0.000 0.272 102 K C -2.174 174.681 176.600 0.426 0.000 0.985 102 K CA -0.839 55.478 56.287 0.050 0.000 0.876 102 K CB 2.562 35.071 32.500 0.015 0.000 1.452 102 K HN 0.717 nan 8.250 nan 0.000 0.439 103 F N 1.643 121.717 119.950 0.207 0.000 2.444 103 F HA 0.483 4.961 4.527 -0.082 0.000 0.342 103 F C 0.056 175.919 175.800 0.105 0.000 1.121 103 F CA -1.181 56.925 58.000 0.177 0.000 0.997 103 F CB 2.325 41.384 39.000 0.099 0.000 1.130 103 F HN 0.380 nan 8.300 nan 0.000 0.454 104 V N 1.431 121.518 119.914 0.287 0.000 3.040 104 V HA 0.644 4.716 4.120 -0.081 0.000 0.312 104 V C -1.144 175.039 176.094 0.149 0.000 1.115 104 V CA -1.170 61.236 62.300 0.178 0.000 0.998 104 V CB 2.119 34.031 31.823 0.147 0.000 1.042 104 V HN 0.853 nan 8.190 nan 0.000 0.433 105 R N 1.803 122.384 120.500 0.134 0.000 2.387 105 R HA 0.740 5.032 4.340 -0.081 0.000 0.314 105 R C -1.140 175.296 176.300 0.227 0.000 0.958 105 R CA -0.599 55.612 56.100 0.185 0.000 0.846 105 R CB 1.623 31.973 30.300 0.083 0.000 1.147 105 R HN 0.897 nan 8.270 nan 0.000 0.447 106 I N 2.094 122.843 120.570 0.299 0.000 3.210 106 I HA 0.278 4.400 4.170 -0.081 0.000 0.316 106 I C -0.486 175.743 176.117 0.188 0.000 1.067 106 I CA -0.297 61.093 61.300 0.150 0.000 1.047 106 I CB 1.587 39.582 38.000 -0.008 0.000 1.352 106 I HN 0.694 nan 8.210 nan 0.000 0.565 107 Q N 1.990 121.853 119.800 0.106 0.000 2.528 107 Q HA 0.602 4.894 4.340 -0.081 0.000 0.289 107 Q C -2.725 173.295 176.000 0.034 0.000 1.091 107 Q CA -2.203 53.676 55.803 0.128 0.000 0.797 107 Q CB 0.961 29.781 28.738 0.137 0.000 1.466 107 Q HN 0.208 nan 8.270 nan 0.000 0.436 108 P HA 0.026 nan 4.420 nan 0.000 0.265 108 P C 0.519 177.799 177.300 -0.032 0.000 1.187 108 P CA 1.901 64.948 63.100 -0.088 0.000 0.766 108 P CB 0.362 31.953 31.700 -0.183 0.000 0.820 109 G N 1.358 110.138 108.800 -0.033 0.000 2.308 109 G HA2 -0.222 3.690 3.960 -0.081 0.000 0.221 109 G HA3 -0.222 3.690 3.960 -0.081 0.000 0.221 109 G C 0.048 174.927 174.900 -0.034 0.000 1.032 109 G CA -0.403 44.684 45.100 -0.023 0.000 0.623 109 G HN 0.579 nan 8.290 nan 0.000 0.506 110 Q N 2.000 121.797 119.800 -0.006 0.000 2.314 110 Q HA 0.484 4.776 4.340 -0.081 0.000 0.258 110 Q C 0.627 176.644 176.000 0.029 0.000 0.954 110 Q CA 0.624 56.432 55.803 0.009 0.000 0.890 110 Q CB 0.969 29.735 28.738 0.047 0.000 1.210 110 Q HN 0.574 nan 8.270 nan 0.000 0.410 111 T N -0.522 114.012 114.554 -0.033 0.000 2.934 111 T HA 0.732 5.034 4.350 -0.081 0.000 0.283 111 T C -0.379 174.328 174.700 0.012 0.000 1.005 111 T CA -0.679 61.344 62.100 -0.128 0.000 1.041 111 T CB 0.555 69.290 68.868 -0.223 0.000 1.042 111 T HN 0.499 nan 8.240 nan 0.000 0.505 112 F N -2.041 117.770 119.950 -0.233 0.000 2.713 112 F HA 0.735 5.216 4.527 -0.077 0.000 0.311 112 F C -0.863 174.706 175.800 -0.385 0.000 1.141 112 F CA -1.298 56.543 58.000 -0.264 0.000 0.939 112 F CB 0.991 39.870 39.000 -0.200 0.000 1.325 112 F HN 0.557 nan 8.300 nan 0.000 0.453 113 S N 1.007 116.479 115.700 -0.381 0.000 2.541 113 S HA 0.768 5.190 4.470 -0.081 0.000 0.283 113 S C -0.843 173.393 174.600 -0.606 0.000 1.196 113 S CA -0.693 57.142 58.200 -0.609 0.000 1.062 113 S CB 1.779 64.584 63.200 -0.659 0.000 1.009 113 S HN 0.546 nan 8.310 nan 0.000 0.502 114 V N 3.358 123.090 119.914 -0.303 0.000 2.540 114 V HA 0.383 4.454 4.120 -0.081 0.000 0.302 114 V C -0.733 175.411 176.094 0.083 0.000 1.035 114 V CA -0.790 61.525 62.300 0.025 0.000 0.873 114 V CB 1.676 33.647 31.823 0.246 0.000 0.992 114 V HN 0.710 nan 8.190 nan 0.000 0.428 115 L N 5.674 127.071 121.223 0.290 0.000 2.282 115 L HA 0.727 5.019 4.340 -0.081 0.000 0.287 115 L C 0.614 177.628 176.870 0.241 0.000 1.075 115 L CA 0.081 55.074 54.840 0.255 0.000 0.839 115 L CB 0.370 42.647 42.059 0.363 0.000 1.219 115 L HN 0.766 nan 8.230 nan 0.000 0.434 116 A N 4.528 127.472 122.820 0.207 0.000 2.407 116 A HA 0.504 4.776 4.320 -0.081 0.000 0.248 116 A C -0.281 177.448 177.584 0.242 0.000 1.082 116 A CA -0.231 51.995 52.037 0.316 0.000 0.785 116 A CB 0.060 19.330 19.000 0.451 0.000 1.020 116 A HN 0.817 nan 8.150 nan 0.000 0.489 117 C N 0.834 120.280 119.300 0.243 0.000 2.482 117 C HA 0.566 4.978 4.460 -0.081 0.000 0.317 117 C C -0.842 174.290 174.990 0.237 0.000 1.197 117 C CA -0.482 58.659 59.018 0.204 0.000 1.432 117 C CB 0.727 28.557 27.740 0.149 0.000 2.062 117 C HN 0.791 nan 8.230 nan 0.000 0.471 118 Y N 3.477 123.844 120.300 0.112 0.000 2.328 118 Y HA 0.384 4.886 4.550 -0.080 0.000 0.337 118 Y C 0.606 176.553 175.900 0.079 0.000 0.966 118 Y CA -0.137 58.022 58.100 0.099 0.000 1.136 118 Y CB 0.487 39.006 38.460 0.098 0.000 1.170 118 Y HN 0.830 nan 8.280 nan 0.000 0.470 119 N N 4.265 122.630 118.700 -0.559 0.000 2.721 119 N HA -0.204 4.487 4.740 -0.081 0.000 0.249 119 N C 0.945 176.377 175.510 -0.130 0.000 1.072 119 N CA 1.662 54.478 53.050 -0.390 0.000 0.710 119 N CB -1.249 36.955 38.487 -0.472 0.000 0.993 119 N HN 1.338 nan 8.380 nan 0.000 0.547 120 G N -2.109 106.658 108.800 -0.054 0.000 2.179 120 G HA2 -0.316 3.596 3.960 -0.081 0.000 0.260 120 G HA3 -0.316 3.596 3.960 -0.081 0.000 0.260 120 G C 0.045 174.971 174.900 0.043 0.000 0.977 120 G CA 0.771 45.873 45.100 0.003 0.000 0.641 120 G HN 1.333 nan 8.290 nan 0.000 0.533 121 S N 0.496 116.236 115.700 0.067 0.000 2.437 121 S HA 0.679 5.101 4.470 -0.081 0.000 0.305 121 S C -2.408 172.269 174.600 0.128 0.000 1.109 121 S CA -1.703 56.554 58.200 0.095 0.000 1.099 121 S CB 2.592 65.853 63.200 0.103 0.000 1.004 121 S HN 0.084 nan 8.310 nan 0.000 0.475 122 P HA 0.042 nan 4.420 nan 0.000 0.261 122 P C 0.404 177.776 177.300 0.119 0.000 1.173 122 P CA 0.152 63.323 63.100 0.118 0.000 0.760 122 P CB 0.487 32.245 31.700 0.096 0.000 0.783 123 S N 1.897 117.677 115.700 0.133 0.000 2.819 123 S HA 0.568 4.990 4.470 -0.081 0.000 0.249 123 S C 0.440 175.087 174.600 0.079 0.000 1.030 123 S CA 0.061 58.340 58.200 0.131 0.000 1.052 123 S CB -0.138 63.183 63.200 0.201 0.000 1.017 123 S HN 0.718 nan 8.310 nan 0.000 0.576 124 G N 0.326 109.107 108.800 -0.031 0.000 2.312 124 G HA2 0.333 4.245 3.960 -0.081 0.000 0.347 124 G HA3 0.333 4.245 3.960 -0.081 0.000 0.347 124 G C -1.726 172.840 174.900 -0.557 0.000 1.564 124 G CA -0.571 44.342 45.100 -0.311 0.000 0.981 124 G HN 0.595 nan 8.290 nan 0.000 0.678 125 V N 1.572 121.038 119.914 -0.747 0.000 2.378 125 V HA 0.713 4.784 4.120 -0.081 0.000 0.288 125 V C -0.875 174.719 176.094 -0.834 0.000 1.016 125 V CA -0.658 61.320 62.300 -0.536 0.000 0.840 125 V CB 0.817 32.569 31.823 -0.118 0.000 0.994 125 V HN 0.654 nan 8.190 nan 0.000 0.431 126 Y N 1.700 121.797 120.300 -0.338 0.000 2.536 126 Y HA 0.515 5.009 4.550 -0.094 0.000 0.347 126 Y C 0.318 175.908 175.900 -0.517 0.000 1.000 126 Y CA -1.136 56.687 58.100 -0.461 0.000 1.051 126 Y CB 1.547 39.480 38.460 -0.878 0.000 1.259 126 Y HN 0.442 nan 8.280 nan 0.000 0.468 127 Q N 1.386 120.915 119.800 -0.452 0.000 2.288 127 Q HA 0.418 4.710 4.340 -0.081 0.000 0.254 127 Q C -0.869 174.896 176.000 -0.393 0.000 0.932 127 Q CA 0.066 55.495 55.803 -0.624 0.000 0.902 127 Q CB 1.571 29.783 28.738 -0.877 0.000 1.203 127 Q HN 0.742 nan 8.270 nan 0.000 0.415 128 C N 1.002 119.939 119.300 -0.606 0.000 2.889 128 C HA 0.913 5.325 4.460 -0.081 0.000 0.307 128 C C -0.498 174.021 174.990 -0.785 0.000 1.251 128 C CA -0.674 57.958 59.018 -0.645 0.000 1.593 128 C CB 1.887 29.116 27.740 -0.852 0.000 2.104 128 C HN 0.860 nan 8.230 nan 0.000 0.476 129 A N 1.897 124.416 122.820 -0.501 0.000 2.381 129 A HA 0.742 5.014 4.320 -0.081 0.000 0.299 129 A C -0.805 176.663 177.584 -0.193 0.000 1.049 129 A CA -0.358 51.494 52.037 -0.308 0.000 0.715 129 A CB 0.994 19.890 19.000 -0.173 0.000 1.222 129 A HN 0.925 nan 8.150 nan 0.000 0.428 130 M N 3.057 122.617 119.600 -0.066 0.000 2.219 130 M HA 0.284 4.715 4.480 -0.081 0.000 0.353 130 M C 0.586 176.839 176.300 -0.079 0.000 1.304 130 M CA 0.191 55.462 55.300 -0.048 0.000 1.115 130 M CB 0.384 32.962 32.600 -0.036 0.000 1.664 130 M HN 0.724 nan 8.290 nan 0.000 0.459 131 R N 4.569 125.025 120.500 -0.074 0.000 2.583 131 R HA 0.261 4.552 4.340 -0.081 0.000 0.268 131 R C -1.845 174.380 176.300 -0.126 0.000 1.101 131 R CA -1.477 54.579 56.100 -0.074 0.000 1.180 131 R CB -0.317 29.954 30.300 -0.048 0.000 1.128 131 R HN 0.473 nan 8.270 nan 0.000 0.568 132 P HA -0.122 nan 4.420 nan 0.000 0.219 132 P C 0.409 177.616 177.300 -0.156 0.000 1.146 132 P CA 1.296 64.313 63.100 -0.138 0.000 0.808 132 P CB 0.092 31.767 31.700 -0.042 0.000 0.779 133 N N -1.993 116.693 118.700 -0.023 0.000 2.434 133 N HA -0.113 4.579 4.740 -0.081 0.000 0.196 133 N C 0.125 175.826 175.510 0.318 0.000 1.183 133 N CA 0.011 53.139 53.050 0.130 0.000 0.849 133 N CB -1.349 37.231 38.487 0.155 0.000 0.992 133 N HN 0.195 nan 8.380 nan 0.000 0.460 134 H N -1.701 117.495 119.070 0.210 0.000 2.958 134 H HA -0.153 4.355 4.556 -0.081 0.000 0.274 134 H C -0.352 175.157 175.328 0.301 0.000 1.184 134 H CA 1.372 57.583 56.048 0.272 0.000 1.143 134 H CB -2.279 27.714 29.762 0.386 0.000 1.297 134 H HN 0.671 nan 8.280 nan 0.000 0.356 135 T N -1.245 113.453 114.554 0.240 0.000 2.949 135 T HA 0.759 5.060 4.350 -0.081 0.000 0.287 135 T C 0.761 175.483 174.700 0.036 0.000 1.034 135 T CA -0.665 61.507 62.100 0.120 0.000 1.018 135 T CB 2.951 71.826 68.868 0.012 0.000 1.135 135 T HN 0.364 nan 8.240 nan 0.000 0.532 136 I N -1.940 118.637 120.570 0.011 0.000 2.689 136 I HA 0.661 4.783 4.170 -0.081 0.000 0.299 136 I C -0.920 175.157 176.117 -0.067 0.000 1.059 136 I CA -1.414 59.841 61.300 -0.076 0.000 1.055 136 I CB 2.334 40.230 38.000 -0.173 0.000 1.243 136 I HN 0.501 nan 8.210 nan 0.000 0.425 137 K N 3.185 123.501 120.400 -0.140 0.000 2.138 137 K HA 0.747 5.019 4.320 -0.081 0.000 0.263 137 K C -0.272 176.180 176.600 -0.247 0.000 0.965 137 K CA -0.855 55.330 56.287 -0.171 0.000 0.868 137 K CB 1.937 34.298 32.500 -0.232 0.000 1.083 137 K HN 1.054 nan 8.250 nan 0.000 0.443 138 G N 0.690 109.300 108.800 -0.317 0.000 2.213 138 G HA2 -0.041 3.871 3.960 -0.081 0.000 0.249 138 G HA3 -0.041 3.871 3.960 -0.081 0.000 0.249 138 G C 0.392 174.882 174.900 -0.682 0.000 2.618 138 G CA -0.463 44.245 45.100 -0.655 0.000 0.788 138 G HN 0.497 nan 8.290 nan 0.000 0.498 139 S N 1.022 116.536 115.700 -0.309 0.000 2.442 139 S HA -0.139 4.283 4.470 -0.081 0.000 0.236 139 S C 2.090 176.607 174.600 -0.139 0.000 1.007 139 S CA 1.813 59.927 58.200 -0.142 0.000 0.965 139 S CB -0.632 62.548 63.200 -0.034 0.000 0.773 139 S HN 1.291 nan 8.310 nan 0.000 0.504 140 F N 0.972 120.889 119.950 -0.055 0.000 2.451 140 F HA 0.331 4.817 4.527 -0.069 0.000 0.299 140 F C 1.612 177.394 175.800 -0.030 0.000 1.101 140 F CA 0.033 58.029 58.000 -0.008 0.000 1.436 140 F CB -0.700 38.314 39.000 0.024 0.000 1.074 140 F HN 0.121 nan 8.300 nan 0.000 0.553 141 L N 0.316 121.072 121.223 -0.777 0.000 2.418 141 L HA 0.004 4.295 4.340 -0.081 0.000 0.218 141 L C 0.910 177.572 176.870 -0.348 0.000 1.125 141 L CA 0.037 54.427 54.840 -0.751 0.000 0.835 141 L CB -0.775 40.320 42.059 -1.607 0.000 0.953 141 L HN 0.215 nan 8.230 nan 0.000 0.454 142 N N 0.364 119.004 118.700 -0.100 0.000 2.374 142 N HA 0.038 4.730 4.740 -0.081 0.000 0.241 142 N C 1.255 176.854 175.510 0.148 0.000 1.262 142 N CA 1.175 54.305 53.050 0.134 0.000 0.880 142 N CB 0.618 39.172 38.487 0.112 0.000 1.105 142 N HN 0.190 nan 8.380 nan 0.000 0.438 143 G N 0.209 109.109 108.800 0.166 0.000 2.200 143 G HA2 -0.301 3.610 3.960 -0.081 0.000 0.268 143 G HA3 -0.301 3.610 3.960 -0.081 0.000 0.268 143 G C 0.184 175.164 174.900 0.132 0.000 0.986 143 G CA 0.995 46.180 45.100 0.141 0.000 0.677 143 G HN 0.825 nan 8.290 nan 0.000 0.532 144 S N -1.885 113.917 115.700 0.172 0.000 2.689 144 S HA 0.782 5.203 4.470 -0.081 0.000 0.306 144 S C -0.456 174.308 174.600 0.272 0.000 1.104 144 S CA 0.119 58.424 58.200 0.175 0.000 0.973 144 S CB 2.155 65.453 63.200 0.163 0.000 1.121 144 S HN 1.409 nan 8.310 nan 0.000 0.523 145 C N 0.666 120.100 119.300 0.223 0.000 3.113 145 C HA 0.648 5.059 4.460 -0.081 0.000 0.376 145 C C 0.824 175.852 174.990 0.064 0.000 1.077 145 C CA 0.600 59.715 59.018 0.162 0.000 1.253 145 C CB 0.396 28.176 27.740 0.067 0.000 1.637 145 C HN 1.801 nan 8.230 nan 0.000 0.535 146 G N 3.697 112.497 108.800 0.000 0.000 2.175 146 G HA2 -0.173 3.738 3.960 -0.081 0.000 0.244 146 G HA3 -0.173 3.738 3.960 -0.081 0.000 0.244 146 G C 0.233 175.161 174.900 0.047 0.000 0.982 146 G CA 0.466 45.525 45.100 -0.067 0.000 0.641 146 G HN 1.230 nan 8.290 nan 0.000 0.527 147 S N -0.334 115.469 115.700 0.172 0.000 2.584 147 S HA 0.551 4.973 4.470 -0.081 0.000 0.270 147 S C 0.711 175.467 174.600 0.259 0.000 1.346 147 S CA 0.194 58.524 58.200 0.217 0.000 1.018 147 S CB 1.781 65.135 63.200 0.255 0.000 0.899 147 S HN 1.562 nan 8.310 nan 0.000 0.542 148 V N -0.457 119.646 119.914 0.315 0.000 2.919 148 V HA 1.013 5.084 4.120 -0.081 0.000 0.316 148 V C 0.300 176.740 176.094 0.577 0.000 1.077 148 V CA -0.848 61.692 62.300 0.400 0.000 0.977 148 V CB 1.393 33.417 31.823 0.335 0.000 1.039 148 V HN 0.854 nan 8.190 nan 0.000 0.441 149 G N 1.815 110.965 108.800 0.582 0.000 2.448 149 G HA2 0.871 4.783 3.960 -0.081 0.000 0.324 149 G HA3 0.871 4.783 3.960 -0.081 0.000 0.324 149 G C -1.275 173.868 174.900 0.404 0.000 1.203 149 G CA -0.637 44.740 45.100 0.462 0.000 0.954 149 G HN 1.513 nan 8.290 nan 0.000 0.480 150 F N -1.092 119.015 119.950 0.262 0.000 2.773 150 F HA 0.617 5.094 4.527 -0.084 0.000 0.314 150 F C -1.210 174.639 175.800 0.081 0.000 1.160 150 F CA -1.595 56.450 58.000 0.075 0.000 0.920 150 F CB 1.268 40.189 39.000 -0.132 0.000 1.323 150 F HN 0.354 nan 8.300 nan 0.000 0.457 151 N N 0.763 119.594 118.700 0.218 0.000 2.229 151 N HA 0.665 5.357 4.740 -0.081 0.000 0.298 151 N C -1.720 173.893 175.510 0.172 0.000 1.114 151 N CA -0.487 52.654 53.050 0.151 0.000 0.776 151 N CB 3.018 41.561 38.487 0.093 0.000 1.501 151 N HN 0.637 nan 8.380 nan 0.000 0.474 152 I N 0.956 121.611 120.570 0.141 0.000 2.406 152 I HA 0.280 4.402 4.170 -0.081 0.000 0.290 152 I C -0.897 175.232 176.117 0.020 0.000 0.999 152 I CA -0.562 60.787 61.300 0.081 0.000 1.124 152 I CB 1.580 39.635 38.000 0.092 0.000 1.289 152 I HN 0.283 nan 8.210 nan 0.000 0.441 153 D N 5.654 126.066 120.400 0.020 0.000 2.505 153 D HA 0.473 5.064 4.640 -0.081 0.000 0.250 153 D C -0.432 175.911 176.300 0.073 0.000 1.164 153 D CA -0.047 53.951 54.000 -0.003 0.000 0.870 153 D CB 0.939 41.791 40.800 0.088 0.000 1.160 153 D HN 0.407 nan 8.370 nan 0.000 0.549 154 Y N 1.267 121.576 120.300 0.016 0.000 2.851 154 Y HA -0.439 4.066 4.550 -0.076 0.000 0.469 154 Y C 1.608 177.510 175.900 0.003 0.000 1.167 154 Y CA 1.671 59.775 58.100 0.007 0.000 2.635 154 Y CB -0.783 37.679 38.460 0.003 0.000 1.196 154 Y HN 0.541 nan 8.280 nan 0.000 0.625 155 D N 0.157 120.678 120.400 0.200 0.000 2.388 155 D HA 0.169 4.760 4.640 -0.081 0.000 0.221 155 D C -0.292 176.043 176.300 0.058 0.000 1.133 155 D CA 0.581 54.636 54.000 0.092 0.000 0.831 155 D CB -0.136 40.706 40.800 0.071 0.000 0.962 155 D HN 0.328 nan 8.370 nan 0.000 0.502 156 C N 1.088 120.428 119.300 0.067 0.000 2.345 156 C HA 0.585 4.997 4.460 -0.081 0.000 0.323 156 C C -0.244 174.752 174.990 0.010 0.000 1.276 156 C CA -0.447 58.594 59.018 0.038 0.000 1.543 156 C CB 0.634 28.400 27.740 0.043 0.000 2.211 156 C HN 0.105 nan 8.230 nan 0.000 0.493 157 V N 6.628 126.519 119.914 -0.038 0.000 2.385 157 V HA 0.314 4.385 4.120 -0.081 0.000 0.269 157 V C 0.471 176.462 176.094 -0.171 0.000 1.043 157 V CA 0.232 62.418 62.300 -0.189 0.000 0.906 157 V CB 1.404 32.937 31.823 -0.482 0.000 0.995 157 V HN 0.961 nan 8.190 nan 0.000 0.467 158 S N 5.989 121.644 115.700 -0.074 0.000 2.434 158 S HA 0.522 4.943 4.470 -0.081 0.000 0.318 158 S C -0.354 174.297 174.600 0.086 0.000 1.062 158 S CA -0.351 57.886 58.200 0.061 0.000 1.116 158 S CB -0.134 63.125 63.200 0.099 0.000 0.977 158 S HN 0.451 nan 8.310 nan 0.000 0.480 159 F N 1.985 122.133 119.950 0.330 0.000 2.504 159 F HA 0.185 4.665 4.527 -0.079 0.000 0.369 159 F C 1.573 177.456 175.800 0.138 0.000 1.082 159 F CA -0.762 57.394 58.000 0.261 0.000 1.216 159 F CB 0.384 39.512 39.000 0.213 0.000 1.108 159 F HN 0.700 nan 8.300 nan 0.000 0.554 160 C N 1.729 121.167 119.300 0.230 0.000 3.785 160 C HA 0.452 4.863 4.460 -0.081 0.000 0.312 160 C C -0.525 174.530 174.990 0.107 0.000 1.566 160 C CA -0.757 58.317 59.018 0.093 0.000 1.837 160 C CB -1.273 26.439 27.740 -0.047 0.000 2.826 160 C HN 0.720 nan 8.230 nan 0.000 0.667 161 Y N 0.896 121.155 120.300 -0.067 0.000 2.552 161 Y HA 0.672 5.175 4.550 -0.079 0.000 0.337 161 Y C -1.234 174.700 175.900 0.056 0.000 1.094 161 Y CA -1.060 57.025 58.100 -0.025 0.000 1.028 161 Y CB 1.601 39.897 38.460 -0.273 0.000 1.321 161 Y HN 0.267 nan 8.280 nan 0.000 0.456 162 M N 5.528 124.796 119.600 -0.553 0.000 2.267 162 M HA 0.330 4.762 4.480 -0.081 0.000 0.289 162 M C -1.976 174.004 176.300 -0.533 0.000 1.043 162 M CA -0.783 54.310 55.300 -0.346 0.000 0.928 162 M CB 1.097 33.556 32.600 -0.235 0.000 1.613 162 M HN 0.937 nan 8.290 nan 0.000 0.450 163 H N 3.374 122.286 119.070 -0.262 0.000 2.848 163 H HA 0.243 4.752 4.556 -0.079 0.000 0.317 163 H C -0.201 175.128 175.328 0.001 0.000 1.046 163 H CA 1.082 57.116 56.048 -0.024 0.000 1.470 163 H CB 0.543 30.421 29.762 0.192 0.000 1.483 163 H HN 0.717 nan 8.280 nan 0.000 0.548 164 H N 4.459 123.319 119.070 -0.349 0.000 2.594 164 H HA 0.127 4.635 4.556 -0.081 0.000 0.274 164 H C 0.371 175.596 175.328 -0.172 0.000 0.982 164 H CA 0.591 56.553 56.048 -0.142 0.000 1.228 164 H CB 0.636 30.431 29.762 0.055 0.000 1.447 164 H HN 0.581 nan 8.280 nan 0.000 0.485 165 M N 0.028 119.536 119.600 -0.152 0.000 2.643 165 M HA 0.331 4.763 4.480 -0.081 0.000 0.276 165 M C -1.661 174.741 176.300 0.170 0.000 1.200 165 M CA -0.648 54.617 55.300 -0.059 0.000 0.863 165 M CB 3.037 35.635 32.600 -0.004 0.000 1.711 165 M HN -0.053 nan 8.290 nan 0.000 0.492 166 E N 1.833 122.136 120.200 0.172 0.000 2.156 166 E HA 0.681 4.983 4.350 -0.081 0.000 0.279 166 E C -1.349 175.192 176.600 -0.098 0.000 0.965 166 E CA -0.637 55.780 56.400 0.028 0.000 0.789 166 E CB 1.494 31.230 29.700 0.060 0.000 1.098 166 E HN 0.709 nan 8.360 nan 0.000 0.397 167 L N 5.981 127.087 121.223 -0.196 0.000 2.421 167 L HA 0.295 4.587 4.340 -0.081 0.000 0.263 167 L C -1.257 175.532 176.870 -0.134 0.000 1.122 167 L CA -1.818 52.935 54.840 -0.146 0.000 0.804 167 L CB 0.838 42.797 42.059 -0.167 0.000 1.150 167 L HN 0.602 nan 8.230 nan 0.000 0.457 168 P HA -0.113 nan 4.420 nan 0.000 0.228 168 P C 0.954 178.205 177.300 -0.081 0.000 1.151 168 P CA 1.003 64.061 63.100 -0.069 0.000 0.770 168 P CB -0.115 31.560 31.700 -0.042 0.000 0.786 169 T N -4.723 109.774 114.554 -0.096 0.000 3.169 169 T HA 0.347 4.649 4.350 -0.081 0.000 0.250 169 T C 1.411 176.026 174.700 -0.142 0.000 1.111 169 T CA 0.321 62.362 62.100 -0.098 0.000 1.010 169 T CB -0.928 67.893 68.868 -0.078 0.000 0.984 169 T HN 0.231 nan 8.240 nan 0.000 0.537 170 G N 0.926 109.616 108.800 -0.183 0.000 2.176 170 G HA2 -0.165 3.747 3.960 -0.081 0.000 0.252 170 G HA3 -0.165 3.747 3.960 -0.081 0.000 0.252 170 G C 0.044 174.751 174.900 -0.321 0.000 1.024 170 G CA 0.145 45.105 45.100 -0.234 0.000 0.755 170 G HN 1.411 nan 8.290 nan 0.000 0.507 171 V N -3.725 115.965 119.914 -0.372 0.000 3.046 171 V HA 0.962 5.033 4.120 -0.081 0.000 0.316 171 V C -0.138 175.649 176.094 -0.510 0.000 1.104 171 V CA -1.718 60.378 62.300 -0.340 0.000 1.006 171 V CB 1.841 33.554 31.823 -0.184 0.000 1.058 171 V HN 0.329 nan 8.190 nan 0.000 0.440 172 H N 0.532 119.561 119.070 -0.067 0.000 2.622 172 H HA 0.900 5.408 4.556 -0.080 0.000 0.363 172 H C 0.007 175.396 175.328 0.102 0.000 1.151 172 H CA 0.290 56.384 56.048 0.076 0.000 1.184 172 H CB 1.933 31.749 29.762 0.089 0.000 1.643 172 H HN 1.195 nan 8.280 nan 0.000 0.531 173 A N 1.659 124.629 122.820 0.251 0.000 2.355 173 A HA 0.849 5.121 4.320 -0.081 0.000 0.324 173 A C 0.005 177.876 177.584 0.479 0.000 1.117 173 A CA 0.020 52.183 52.037 0.210 0.000 0.785 173 A CB 1.205 20.080 19.000 -0.208 0.000 1.254 173 A HN 0.852 nan 8.150 nan 0.000 0.453 174 G N -0.621 108.455 108.800 0.459 0.000 2.682 174 G HA2 0.724 4.636 3.960 -0.081 0.000 0.303 174 G HA3 0.724 4.636 3.960 -0.081 0.000 0.303 174 G C -0.484 174.186 174.900 -0.384 0.000 1.341 174 G CA 0.269 45.302 45.100 -0.112 0.000 0.784 174 G HN 1.421 nan 8.290 nan 0.000 0.497 175 T N -1.995 112.135 114.554 -0.707 0.000 2.883 175 T HA 0.688 4.990 4.350 -0.081 0.000 0.284 175 T C -0.431 174.023 174.700 -0.410 0.000 1.041 175 T CA -0.209 61.473 62.100 -0.697 0.000 1.007 175 T CB 1.891 70.204 68.868 -0.924 0.000 1.220 175 T HN 0.726 nan 8.240 nan 0.000 0.552 176 D N 0.082 120.169 120.400 -0.521 0.000 2.478 176 D HA 0.199 4.791 4.640 -0.081 0.000 0.274 176 D C 0.991 177.074 176.300 -0.361 0.000 1.234 176 D CA -1.056 52.756 54.000 -0.313 0.000 1.069 176 D CB 0.113 40.701 40.800 -0.353 0.000 1.113 176 D HN 0.276 nan 8.370 nan 0.000 0.571 177 L N -0.336 120.626 121.223 -0.435 0.000 2.627 177 L HA 0.083 4.375 4.340 -0.081 0.000 0.233 177 L C 1.161 177.662 176.870 -0.615 0.000 1.144 177 L CA 0.919 55.281 54.840 -0.798 0.000 0.892 177 L CB -1.067 39.967 42.059 -1.708 0.000 1.039 177 L HN 0.498 nan 8.230 nan 0.000 0.442 178 E N -0.651 119.359 120.200 -0.317 0.000 2.476 178 E HA 0.143 4.444 4.350 -0.081 0.000 0.199 178 E C 1.281 177.785 176.600 -0.159 0.000 1.021 178 E CA 0.512 56.823 56.400 -0.148 0.000 0.907 178 E CB 0.581 30.233 29.700 -0.079 0.000 0.974 178 E HN 0.461 nan 8.360 nan 0.000 0.489 179 G N 2.377 111.029 108.800 -0.246 0.000 2.157 179 G HA2 -0.273 3.638 3.960 -0.081 0.000 0.248 179 G HA3 -0.273 3.638 3.960 -0.081 0.000 0.248 179 G C 0.037 174.753 174.900 -0.306 0.000 0.979 179 G CA -0.032 44.917 45.100 -0.251 0.000 0.650 179 G HN 0.108 nan 8.290 nan 0.000 0.529 180 K N 0.063 120.276 120.400 -0.311 0.000 2.227 180 K HA 0.545 4.817 4.320 -0.081 0.000 0.280 180 K C 0.029 176.405 176.600 -0.374 0.000 1.041 180 K CA -0.764 55.366 56.287 -0.262 0.000 0.905 180 K CB 0.859 33.235 32.500 -0.206 0.000 1.068 180 K HN 0.078 nan 8.250 nan 0.000 0.470 181 F N 1.945 121.728 119.950 -0.278 0.000 2.553 181 F HA -0.005 4.474 4.527 -0.081 0.000 0.356 181 F C 0.473 176.153 175.800 -0.200 0.000 1.142 181 F CA 0.312 58.187 58.000 -0.209 0.000 1.322 181 F CB 0.305 39.258 39.000 -0.077 0.000 1.126 181 F HN 0.379 nan 8.300 nan 0.000 0.599 182 Y N 1.937 122.366 120.300 0.214 0.000 2.336 182 Y HA 0.471 4.974 4.550 -0.079 0.000 0.335 182 Y C 0.777 176.767 175.900 0.150 0.000 1.046 182 Y CA 0.178 58.343 58.100 0.108 0.000 1.198 182 Y CB 0.700 39.335 38.460 0.293 0.000 1.182 182 Y HN 0.833 nan 8.280 nan 0.000 0.502 183 G N 4.288 112.990 108.800 -0.163 0.000 2.698 183 G HA2 -0.186 3.726 3.960 -0.081 0.000 0.225 183 G HA3 -0.186 3.726 3.960 -0.081 0.000 0.225 183 G C -2.156 172.601 174.900 -0.239 0.000 1.345 183 G CA -0.548 44.474 45.100 -0.130 0.000 0.871 183 G HN 0.525 nan 8.290 nan 0.000 0.540 184 P HA 0.270 nan 4.420 nan 0.000 0.257 184 P C 0.313 177.275 177.300 -0.564 0.000 1.281 184 P CA -0.001 62.796 63.100 -0.505 0.000 0.826 184 P CB -0.069 31.346 31.700 -0.475 0.000 1.237 185 F N 1.485 121.326 119.950 -0.181 0.000 2.450 185 F HA 0.211 4.690 4.527 -0.080 0.000 0.339 185 F C 1.366 176.640 175.800 -0.875 0.000 1.146 185 F CA -0.501 57.245 58.000 -0.424 0.000 1.267 185 F CB 0.111 38.914 39.000 -0.329 0.000 1.178 185 F HN -0.213 nan 8.300 nan 0.000 0.585 186 V N -1.553 118.010 119.914 -0.585 0.000 3.040 186 V HA 0.545 4.617 4.120 -0.081 0.000 0.312 186 V C -1.008 174.844 176.094 -0.403 0.000 1.115 186 V CA -1.180 60.781 62.300 -0.564 0.000 0.998 186 V CB 2.046 33.743 31.823 -0.209 0.000 1.042 186 V HN 0.689 nan 8.190 nan 0.000 0.433 187 D N 1.663 121.999 120.400 -0.108 0.000 2.943 187 D HA 0.362 4.954 4.640 -0.081 0.000 0.249 187 D C 0.158 176.576 176.300 0.195 0.000 1.231 187 D CA -0.290 53.799 54.000 0.148 0.000 0.979 187 D CB -0.126 40.915 40.800 0.402 0.000 1.053 187 D HN 0.899 nan 8.370 nan 0.000 0.504 188 R N -1.083 119.458 120.500 0.069 0.000 2.710 188 R HA 0.403 4.695 4.340 -0.081 0.000 0.270 188 R C -0.961 175.338 176.300 -0.002 0.000 1.021 188 R CA -1.042 55.092 56.100 0.057 0.000 0.889 188 R CB 1.083 31.421 30.300 0.063 0.000 1.243 188 R HN -0.003 nan 8.270 nan 0.000 0.464 189 Q N 1.715 121.508 119.800 -0.012 0.000 2.307 189 Q HA 0.221 4.512 4.340 -0.081 0.000 0.261 189 Q C -1.153 174.837 176.000 -0.016 0.000 1.051 189 Q CA 0.470 56.261 55.803 -0.021 0.000 0.911 189 Q CB 0.898 29.623 28.738 -0.023 0.000 1.227 189 Q HN 0.649 nan 8.270 nan 0.000 0.418 190 T N 1.282 115.827 114.554 -0.014 0.000 2.749 190 T HA 0.565 4.866 4.350 -0.081 0.000 0.310 190 T C -1.788 172.911 174.700 -0.003 0.000 1.496 190 T CA -0.181 61.913 62.100 -0.010 0.000 1.006 190 T CB 1.117 69.978 68.868 -0.012 0.000 1.457 190 T HN 0.512 nan 8.240 nan 0.000 0.497 191 A N 2.519 125.338 122.820 -0.001 0.000 2.539 191 A HA 0.497 4.769 4.320 -0.081 0.000 0.306 191 A C 0.680 178.276 177.584 0.019 0.000 1.392 191 A CA -0.137 51.904 52.037 0.006 0.000 1.060 191 A CB -0.588 18.412 19.000 0.001 0.000 1.134 191 A HN 0.712 nan 8.150 nan 0.000 0.542 192 Q N 1.888 121.717 119.800 0.049 0.000 2.115 192 Q HA 0.474 4.766 4.340 -0.081 0.000 0.249 192 Q C 0.484 176.596 176.000 0.187 0.000 0.830 192 Q CA 0.307 56.170 55.803 0.099 0.000 1.104 192 Q CB 0.588 29.408 28.738 0.137 0.000 1.207 192 Q HN 0.616 nan 8.270 nan 0.000 0.464 193 A N 0.650 123.536 122.820 0.110 0.000 2.275 193 A HA 0.574 4.845 4.320 -0.081 0.000 0.212 193 A C 1.126 178.764 177.584 0.090 0.000 1.201 193 A CA 0.239 52.342 52.037 0.109 0.000 0.843 193 A CB 0.041 19.061 19.000 0.034 0.000 0.873 193 A HN 0.517 nan 8.150 nan 0.000 0.492 194 A N -0.479 122.381 122.820 0.066 0.000 2.565 194 A HA 0.415 4.686 4.320 -0.081 0.000 0.237 194 A C 1.604 179.221 177.584 0.055 0.000 1.053 194 A CA 0.715 52.776 52.037 0.040 0.000 0.755 194 A CB -0.707 18.304 19.000 0.017 0.000 0.980 194 A HN 1.976 nan 8.150 nan 0.000 0.506 195 G N 1.484 110.307 108.800 0.039 0.000 2.143 195 G HA2 -0.217 3.695 3.960 -0.081 0.000 0.248 195 G HA3 -0.217 3.695 3.960 -0.081 0.000 0.248 195 G C 0.652 175.589 174.900 0.061 0.000 0.991 195 G CA 1.383 46.508 45.100 0.043 0.000 0.689 195 G HN 2.196 nan 8.290 nan 0.000 0.522 196 T N -2.801 111.787 114.554 0.058 0.000 3.043 196 T HA 0.330 4.632 4.350 -0.081 0.000 0.272 196 T C 1.113 175.803 174.700 -0.017 0.000 0.990 196 T CA 0.965 63.092 62.100 0.045 0.000 0.897 196 T CB 0.364 69.275 68.868 0.072 0.000 1.111 196 T HN 0.355 nan 8.240 nan 0.000 0.529 197 D N 0.620 121.006 120.400 -0.022 0.000 2.395 197 D HA 0.080 4.672 4.640 -0.081 0.000 0.213 197 D C -0.021 176.238 176.300 -0.069 0.000 1.110 197 D CA -0.197 53.772 54.000 -0.052 0.000 0.835 197 D CB -0.329 40.448 40.800 -0.037 0.000 0.965 197 D HN 0.163 nan 8.370 nan 0.000 0.505 198 T N 1.370 115.888 114.554 -0.060 0.000 2.834 198 T HA 0.182 4.483 4.350 -0.081 0.000 0.298 198 T C 0.257 174.858 174.700 -0.166 0.000 0.966 198 T CA 0.133 62.187 62.100 -0.076 0.000 1.141 198 T CB 0.965 69.811 68.868 -0.037 0.000 0.905 198 T HN 0.036 nan 8.240 nan 0.000 0.535 199 T N 4.424 118.800 114.554 -0.297 0.000 2.870 199 T HA 0.237 4.539 4.350 -0.081 0.000 0.300 199 T C 0.868 175.288 174.700 -0.468 0.000 0.989 199 T CA -0.372 61.408 62.100 -0.535 0.000 1.139 199 T CB 0.097 68.283 68.868 -1.137 0.000 0.920 199 T HN 0.419 nan 8.240 nan 0.000 0.537 200 I N 4.062 124.424 120.570 -0.346 0.000 2.357 200 I HA 0.026 4.147 4.170 -0.081 0.000 0.300 200 I C 1.746 177.757 176.117 -0.177 0.000 1.159 200 I CA -0.263 60.905 61.300 -0.219 0.000 1.339 200 I CB -0.110 37.778 38.000 -0.185 0.000 1.458 200 I HN 0.748 nan 8.210 nan 0.000 0.577 201 T N 4.804 119.319 114.554 -0.064 0.000 2.699 201 T HA -0.229 4.072 4.350 -0.081 0.000 0.268 201 T C 1.833 176.571 174.700 0.063 0.000 1.036 201 T CA 1.365 63.557 62.100 0.153 0.000 1.147 201 T CB -0.116 68.948 68.868 0.328 0.000 0.862 201 T HN 0.509 nan 8.240 nan 0.000 0.446 202 L N 1.760 122.937 121.223 -0.078 0.000 2.079 202 L HA -0.069 4.223 4.340 -0.081 0.000 0.210 202 L C 1.811 178.650 176.870 -0.052 0.000 1.081 202 L CA 1.700 56.469 54.840 -0.119 0.000 0.752 202 L CB -0.784 41.094 42.059 -0.301 0.000 0.896 202 L HN 0.099 nan 8.230 nan 0.000 0.433 203 N N -1.004 117.657 118.700 -0.065 0.000 2.216 203 N HA -0.087 4.604 4.740 -0.081 0.000 0.183 203 N C 1.861 177.386 175.510 0.026 0.000 1.017 203 N CA 1.505 54.527 53.050 -0.047 0.000 0.861 203 N CB -0.438 37.975 38.487 -0.122 0.000 0.986 203 N HN 0.242 nan 8.380 nan 0.000 0.428 204 V N 1.444 121.378 119.914 0.033 0.000 2.295 204 V HA -0.155 3.917 4.120 -0.081 0.000 0.246 204 V C 2.303 178.520 176.094 0.206 0.000 1.049 204 V CA 1.195 63.580 62.300 0.141 0.000 1.024 204 V CB -0.578 31.367 31.823 0.203 0.000 0.648 204 V HN 0.230 nan 8.190 nan 0.000 0.447 205 L N 0.122 121.428 121.223 0.138 0.000 2.046 205 L HA -0.179 4.112 4.340 -0.081 0.000 0.208 205 L C 2.769 179.760 176.870 0.201 0.000 1.077 205 L CA 1.624 56.530 54.840 0.109 0.000 0.747 205 L CB -0.847 41.270 42.059 0.097 0.000 0.896 205 L HN 0.364 nan 8.230 nan 0.000 0.432 206 A N -0.545 122.383 122.820 0.180 0.000 1.908 206 A HA -0.293 3.978 4.320 -0.081 0.000 0.218 206 A C 2.018 179.706 177.584 0.174 0.000 1.181 206 A CA 1.858 53.993 52.037 0.164 0.000 0.627 206 A CB -1.147 17.872 19.000 0.032 0.000 0.818 206 A HN 0.658 nan 8.150 nan 0.000 0.445 207 W N 0.483 121.748 121.300 -0.059 0.000 2.402 207 W HA -0.070 4.538 4.660 -0.086 0.000 0.286 207 W C 1.655 178.122 176.519 -0.087 0.000 1.221 207 W CA 1.549 58.826 57.345 -0.114 0.000 1.257 207 W CB -0.220 29.201 29.460 -0.065 0.000 1.120 207 W HN 0.246 nan 8.180 nan 0.000 0.551 208 L N -0.676 120.479 121.223 -0.115 0.000 2.093 208 L HA -0.232 4.060 4.340 -0.081 0.000 0.208 208 L C 2.209 178.935 176.870 -0.240 0.000 1.085 208 L CA 1.138 55.736 54.840 -0.403 0.000 0.755 208 L CB -0.969 40.864 42.059 -0.377 0.000 0.904 208 L HN -0.026 nan 8.230 nan 0.000 0.435 209 Y N -0.164 120.085 120.300 -0.086 0.000 2.242 209 Y HA -0.178 4.323 4.550 -0.082 0.000 0.291 209 Y C 2.612 178.468 175.900 -0.073 0.000 1.137 209 Y CA 1.055 59.121 58.100 -0.057 0.000 1.181 209 Y CB -0.566 37.865 38.460 -0.048 0.000 0.989 209 Y HN 0.117 nan 8.280 nan 0.000 0.527 210 A N -0.033 122.810 122.820 0.039 0.000 1.902 210 A HA -0.155 4.117 4.320 -0.081 0.000 0.217 210 A C 2.447 179.991 177.584 -0.066 0.000 1.181 210 A CA 1.832 53.877 52.037 0.013 0.000 0.623 210 A CB -1.213 17.780 19.000 -0.012 0.000 0.818 210 A HN 0.393 nan 8.150 nan 0.000 0.443 211 A N -0.650 122.028 122.820 -0.236 0.000 1.933 211 A HA 0.013 4.285 4.320 -0.081 0.000 0.218 211 A C 2.219 179.770 177.584 -0.056 0.000 1.175 211 A CA 1.761 53.675 52.037 -0.205 0.000 0.628 211 A CB -0.845 17.933 19.000 -0.371 0.000 0.814 211 A HN 0.382 nan 8.150 nan 0.000 0.444 212 V N 0.211 120.108 119.914 -0.029 0.000 2.358 212 V HA -0.241 3.831 4.120 -0.081 0.000 0.246 212 V C 2.378 178.452 176.094 -0.032 0.000 1.047 212 V CA 1.907 64.169 62.300 -0.064 0.000 1.035 212 V CB -0.639 31.140 31.823 -0.073 0.000 0.658 212 V HN 0.577 nan 8.190 nan 0.000 0.452 213 I N 0.685 121.259 120.570 0.006 0.000 2.361 213 I HA -0.220 3.901 4.170 -0.081 0.000 0.251 213 I C 1.942 178.057 176.117 -0.003 0.000 1.133 213 I CA 1.512 62.819 61.300 0.012 0.000 1.413 213 I CB -0.445 37.577 38.000 0.037 0.000 1.073 213 I HN 0.370 nan 8.210 nan 0.000 0.424 214 N N 0.286 118.981 118.700 -0.009 0.000 2.463 214 N HA 0.037 4.729 4.740 -0.081 0.000 0.181 214 N C 1.229 176.730 175.510 -0.015 0.000 1.078 214 N CA 1.104 54.148 53.050 -0.011 0.000 0.902 214 N CB 0.658 39.141 38.487 -0.008 0.000 0.970 214 N HN 0.432 nan 8.380 nan 0.000 0.451 215 G N -0.779 108.004 108.800 -0.028 0.000 2.255 215 G HA2 -0.198 3.713 3.960 -0.081 0.000 0.196 215 G HA3 -0.198 3.713 3.960 -0.081 0.000 0.196 215 G C -0.638 174.236 174.900 -0.043 0.000 0.998 215 G CA -0.436 44.644 45.100 -0.033 0.000 0.656 215 G HN 0.199 nan 8.290 nan 0.000 0.490 216 D N 0.165 120.542 120.400 -0.038 0.000 2.414 216 D HA 0.567 5.159 4.640 -0.081 0.000 0.242 216 D C 1.368 177.496 176.300 -0.286 0.000 1.129 216 D CA 0.060 54.037 54.000 -0.039 0.000 0.885 216 D CB 0.872 41.731 40.800 0.099 0.000 1.198 216 D HN 0.224 nan 8.370 nan 0.000 0.437 217 R N 1.550 121.835 120.500 -0.359 0.000 2.676 217 R HA 0.008 4.300 4.340 -0.081 0.000 0.241 217 R C 2.029 177.971 176.300 -0.595 0.000 0.964 217 R CA -0.101 55.676 56.100 -0.538 0.000 1.054 217 R CB -0.330 29.816 30.300 -0.257 0.000 1.603 217 R HN 0.683 nan 8.270 nan 0.000 0.577 218 W N 2.327 123.418 121.300 -0.348 0.000 2.308 218 W HA -0.251 4.360 4.660 -0.081 0.000 0.301 218 W C 1.110 177.525 176.519 -0.174 0.000 1.220 218 W CA 1.155 58.383 57.345 -0.195 0.000 1.240 218 W CB -1.181 28.250 29.460 -0.049 0.000 1.142 218 W HN 0.009 nan 8.180 nan 0.000 0.521 219 F N 0.629 120.001 119.950 -0.964 0.000 2.748 219 F HA 0.368 4.845 4.527 -0.083 0.000 0.299 219 F C 0.926 176.453 175.800 -0.454 0.000 1.154 219 F CA -0.516 56.936 58.000 -0.913 0.000 1.446 219 F CB -1.361 36.805 39.000 -1.391 0.000 1.112 219 F HN -0.322 nan 8.300 nan 0.000 0.584 220 L N 2.611 123.427 121.223 -0.679 0.000 2.417 220 L HA 0.233 4.524 4.340 -0.081 0.000 0.268 220 L C -0.329 176.357 176.870 -0.306 0.000 1.158 220 L CA -0.477 54.103 54.840 -0.433 0.000 0.819 220 L CB 0.612 42.377 42.059 -0.491 0.000 1.112 220 L HN 0.340 nan 8.230 nan 0.000 0.458 221 N N 0.542 119.064 118.700 -0.296 0.000 2.761 221 N HA 0.397 5.088 4.740 -0.081 0.000 0.283 221 N C -0.479 174.775 175.510 -0.427 0.000 1.377 221 N CA -1.198 51.583 53.050 -0.448 0.000 0.791 221 N CB 0.815 38.904 38.487 -0.662 0.000 1.540 221 N HN 0.459 nan 8.380 nan 0.000 0.539 222 R N -0.501 119.643 120.500 -0.592 0.000 2.568 222 R HA 0.376 4.668 4.340 -0.081 0.000 0.288 222 R C -0.671 175.623 176.300 -0.011 0.000 1.077 222 R CA -0.404 55.539 56.100 -0.261 0.000 1.102 222 R CB -0.695 29.512 30.300 -0.155 0.000 1.278 222 R HN 0.368 nan 8.270 nan 0.000 0.560 223 F N -0.346 119.594 119.950 -0.017 0.000 2.518 223 F HA 0.562 5.041 4.527 -0.080 0.000 0.338 223 F C 0.785 176.578 175.800 -0.010 0.000 1.065 223 F CA -1.377 56.618 58.000 -0.008 0.000 1.012 223 F CB 2.031 41.032 39.000 0.001 0.000 1.297 223 F HN -0.148 nan 8.300 nan 0.000 0.489 224 T N -0.932 113.753 114.554 0.218 0.000 2.754 224 T HA 0.520 4.821 4.350 -0.081 0.000 0.296 224 T C -1.437 173.319 174.700 0.093 0.000 1.205 224 T CA -0.375 61.792 62.100 0.111 0.000 1.009 224 T CB 2.005 70.916 68.868 0.071 0.000 1.368 224 T HN 0.769 nan 8.240 nan 0.000 0.509 225 T N 0.653 115.248 114.554 0.069 0.000 2.885 225 T HA 0.607 4.909 4.350 -0.081 0.000 0.322 225 T C -0.549 174.193 174.700 0.071 0.000 1.387 225 T CA -0.120 62.028 62.100 0.080 0.000 1.041 225 T CB 1.238 70.184 68.868 0.129 0.000 1.287 225 T HN 1.006 nan 8.240 nan 0.000 0.491 226 T N 2.036 116.637 114.554 0.078 0.000 2.849 226 T HA 0.447 4.748 4.350 -0.081 0.000 0.284 226 T C 1.714 176.482 174.700 0.113 0.000 1.004 226 T CA -0.846 61.297 62.100 0.072 0.000 1.021 226 T CB 0.638 69.542 68.868 0.059 0.000 1.013 226 T HN 0.554 nan 8.240 nan 0.000 0.527 227 L N 0.844 122.130 121.223 0.104 0.000 2.046 227 L HA -0.106 4.185 4.340 -0.081 0.000 0.208 227 L C 2.793 179.773 176.870 0.184 0.000 1.077 227 L CA 1.812 56.745 54.840 0.154 0.000 0.747 227 L CB -0.583 41.543 42.059 0.112 0.000 0.896 227 L HN 0.821 nan 8.230 nan 0.000 0.432 228 N N -0.104 118.666 118.700 0.116 0.000 2.120 228 N HA -0.223 4.468 4.740 -0.081 0.000 0.188 228 N C 1.443 177.003 175.510 0.083 0.000 1.024 228 N CA 1.655 54.758 53.050 0.089 0.000 0.852 228 N CB 0.018 38.539 38.487 0.057 0.000 1.003 228 N HN 0.192 nan 8.380 nan 0.000 0.424 229 D N -0.772 119.683 120.400 0.092 0.000 2.144 229 D HA -0.135 4.456 4.640 -0.081 0.000 0.199 229 D C 1.507 177.863 176.300 0.094 0.000 0.984 229 D CA 0.577 54.623 54.000 0.076 0.000 0.834 229 D CB -0.371 40.473 40.800 0.073 0.000 0.955 229 D HN 0.326 nan 8.370 nan 0.000 0.465 230 F N 1.855 121.820 119.950 0.024 0.000 2.113 230 F HA -0.132 4.347 4.527 -0.080 0.000 0.297 230 F C 1.825 177.643 175.800 0.030 0.000 1.103 230 F CA 1.132 59.145 58.000 0.021 0.000 1.248 230 F CB -0.339 38.676 39.000 0.026 0.000 0.999 230 F HN -0.159 nan 8.300 nan 0.000 0.475 231 N N 0.930 119.594 118.700 -0.060 0.000 2.289 231 N HA -0.154 4.537 4.740 -0.081 0.000 0.184 231 N C 2.037 177.461 175.510 -0.143 0.000 1.016 231 N CA 1.296 54.264 53.050 -0.135 0.000 0.872 231 N CB -0.504 38.017 38.487 0.056 0.000 0.973 231 N HN 0.386 nan 8.380 nan 0.000 0.433 232 L N 0.004 121.173 121.223 -0.090 0.000 2.056 232 L HA -0.109 4.183 4.340 -0.081 0.000 0.207 232 L C 2.078 178.896 176.870 -0.088 0.000 1.078 232 L CA 0.764 55.566 54.840 -0.062 0.000 0.749 232 L CB -0.301 41.742 42.059 -0.027 0.000 0.901 232 L HN -0.018 nan 8.230 nan 0.000 0.433 233 V N -0.231 119.598 119.914 -0.141 0.000 2.379 233 V HA -0.217 3.855 4.120 -0.081 0.000 0.245 233 V C 2.712 178.732 176.094 -0.124 0.000 1.044 233 V CA 1.583 63.828 62.300 -0.092 0.000 1.036 233 V CB -0.856 30.882 31.823 -0.142 0.000 0.664 233 V HN 0.449 nan 8.190 nan 0.000 0.453 234 A N -0.232 122.340 122.820 -0.413 0.000 1.865 234 A HA -0.259 4.012 4.320 -0.081 0.000 0.217 234 A C 2.274 179.836 177.584 -0.037 0.000 1.191 234 A CA 2.352 54.187 52.037 -0.338 0.000 0.623 234 A CB -0.526 18.187 19.000 -0.478 0.000 0.826 234 A HN 0.470 nan 8.150 nan 0.000 0.444 235 M N -0.578 118.991 119.600 -0.052 0.000 2.108 235 M HA -0.168 4.263 4.480 -0.081 0.000 0.261 235 M C 2.029 178.318 176.300 -0.018 0.000 1.066 235 M CA 1.454 56.751 55.300 -0.005 0.000 1.107 235 M CB -0.300 32.289 32.600 -0.019 0.000 1.356 235 M HN 0.236 nan 8.290 nan 0.000 0.406 236 K N -0.177 120.188 120.400 -0.059 0.000 2.103 236 K HA -0.145 4.127 4.320 -0.081 0.000 0.207 236 K C 1.257 177.689 176.600 -0.281 0.000 1.048 236 K CA 1.629 57.812 56.287 -0.174 0.000 0.930 236 K CB -0.620 31.739 32.500 -0.236 0.000 0.716 236 K HN 0.458 nan 8.250 nan 0.000 0.444 237 Y N 0.806 121.083 120.300 -0.037 0.000 2.470 237 Y HA 0.078 4.579 4.550 -0.080 0.000 0.284 237 Y C 0.302 176.287 175.900 0.141 0.000 1.188 237 Y CA -0.555 57.556 58.100 0.019 0.000 1.269 237 Y CB -0.238 38.180 38.460 -0.069 0.000 1.094 237 Y HN 0.150 nan 8.280 nan 0.000 0.518 238 N N 0.277 119.081 118.700 0.173 0.000 2.727 238 N HA -0.273 4.418 4.740 -0.081 0.000 0.251 238 N C -1.594 174.041 175.510 0.209 0.000 1.040 238 N CA 0.467 53.603 53.050 0.143 0.000 0.712 238 N CB -1.627 36.907 38.487 0.077 0.000 0.912 238 N HN 0.307 nan 8.380 nan 0.000 0.545 239 Y N 0.175 120.485 120.300 0.017 0.000 2.487 239 Y HA 0.436 4.937 4.550 -0.081 0.000 0.337 239 Y C 0.784 176.690 175.900 0.010 0.000 1.076 239 Y CA -0.866 57.240 58.100 0.011 0.000 1.115 239 Y CB 1.010 39.473 38.460 0.004 0.000 1.235 239 Y HN 0.044 nan 8.280 nan 0.000 0.468 240 E N 4.458 124.727 120.200 0.115 0.000 2.392 240 E HA 0.119 4.420 4.350 -0.081 0.000 0.264 240 E C -2.391 174.308 176.600 0.164 0.000 1.024 240 E CA -1.590 54.872 56.400 0.102 0.000 0.903 240 E CB 0.216 29.950 29.700 0.056 0.000 0.963 240 E HN 0.293 nan 8.360 nan 0.000 0.432 241 P HA 0.065 nan 4.420 nan 0.000 0.271 241 P C -0.336 177.125 177.300 0.268 0.000 1.218 241 P CA -0.472 62.732 63.100 0.173 0.000 0.780 241 P CB 0.685 32.457 31.700 0.120 0.000 0.901 242 L N 3.325 124.753 121.223 0.342 0.000 2.312 242 L HA 0.393 4.684 4.340 -0.081 0.000 0.281 242 L C 0.583 177.620 176.870 0.279 0.000 1.070 242 L CA 0.308 55.380 54.840 0.388 0.000 0.805 242 L CB 0.847 43.136 42.059 0.383 0.000 1.174 242 L HN 0.533 nan 8.230 nan 0.000 0.434 243 T N 0.672 115.373 114.554 0.245 0.000 2.948 243 T HA 0.293 4.595 4.350 -0.081 0.000 0.285 243 T C 0.571 175.274 174.700 0.005 0.000 1.019 243 T CA -0.466 61.642 62.100 0.012 0.000 1.013 243 T CB 1.345 70.076 68.868 -0.228 0.000 1.117 243 T HN 0.553 nan 8.240 nan 0.000 0.533 244 Q N 0.163 119.955 119.800 -0.015 0.000 2.224 244 Q HA -0.085 4.206 4.340 -0.081 0.000 0.203 244 Q C 1.654 177.643 176.000 -0.018 0.000 0.970 244 Q CA 1.935 57.738 55.803 -0.000 0.000 0.865 244 Q CB -0.760 27.978 28.738 0.000 0.000 0.922 244 Q HN 0.861 nan 8.270 nan 0.000 0.445 245 D N -1.103 119.247 120.400 -0.083 0.000 2.144 245 D HA -0.190 4.402 4.640 -0.081 0.000 0.199 245 D C 1.384 177.676 176.300 -0.012 0.000 0.984 245 D CA 1.245 55.197 54.000 -0.080 0.000 0.834 245 D CB -0.044 40.666 40.800 -0.151 0.000 0.955 245 D HN 0.416 nan 8.370 nan 0.000 0.465 246 H N -0.500 118.589 119.070 0.033 0.000 2.389 246 H HA -0.006 4.502 4.556 -0.081 0.000 0.299 246 H C 2.386 177.715 175.328 0.002 0.000 1.081 246 H CA 0.861 56.924 56.048 0.025 0.000 1.345 246 H CB -0.558 29.229 29.762 0.043 0.000 1.393 246 H HN 0.091 nan 8.280 nan 0.000 0.520 247 V N 1.468 121.458 119.914 0.125 0.000 2.332 247 V HA -0.230 3.842 4.120 -0.081 0.000 0.248 247 V C 1.991 178.099 176.094 0.023 0.000 1.055 247 V CA 2.031 64.364 62.300 0.054 0.000 1.038 247 V CB -0.304 31.540 31.823 0.035 0.000 0.651 247 V HN 0.347 nan 8.190 nan 0.000 0.450 248 D N -0.052 120.363 120.400 0.025 0.000 2.117 248 D HA -0.116 4.476 4.640 -0.081 0.000 0.197 248 D C 2.051 178.352 176.300 0.002 0.000 0.987 248 D CA 1.284 55.290 54.000 0.010 0.000 0.829 248 D CB -0.221 40.589 40.800 0.016 0.000 0.961 248 D HN 0.408 nan 8.370 nan 0.000 0.460 249 I N 0.512 121.095 120.570 0.021 0.000 2.286 249 I HA -0.219 3.902 4.170 -0.081 0.000 0.248 249 I C 1.997 178.051 176.117 -0.105 0.000 1.115 249 I CA 0.726 62.018 61.300 -0.013 0.000 1.392 249 I CB -0.112 37.905 38.000 0.028 0.000 1.065 249 I HN -0.034 nan 8.210 nan 0.000 0.418 250 L N 0.464 121.629 121.223 -0.097 0.000 2.610 250 L HA 0.049 4.340 4.340 -0.081 0.000 0.232 250 L C 2.447 179.177 176.870 -0.233 0.000 1.149 250 L CA 0.261 54.986 54.840 -0.192 0.000 0.872 250 L CB -0.792 41.191 42.059 -0.128 0.000 0.992 250 L HN 0.260 nan 8.230 nan 0.000 0.447 251 G N 1.599 110.318 108.800 -0.135 0.000 2.491 251 G HA2 -0.226 3.685 3.960 -0.081 0.000 0.218 251 G HA3 -0.226 3.685 3.960 -0.081 0.000 0.218 251 G C -0.631 174.185 174.900 -0.140 0.000 1.180 251 G CA 0.755 45.788 45.100 -0.112 0.000 0.774 251 G HN 0.311 nan 8.290 nan 0.000 0.562 252 P HA -0.069 nan 4.420 nan 0.000 0.215 252 P C 2.083 179.278 177.300 -0.175 0.000 1.157 252 P CA 0.814 63.848 63.100 -0.110 0.000 0.874 252 P CB -0.140 31.513 31.700 -0.079 0.000 0.790 253 L N -1.323 119.717 121.223 -0.305 0.000 2.093 253 L HA -0.129 4.162 4.340 -0.081 0.000 0.208 253 L C 2.588 179.125 176.870 -0.554 0.000 1.085 253 L CA 1.525 56.095 54.840 -0.449 0.000 0.755 253 L CB -0.975 40.683 42.059 -0.669 0.000 0.904 253 L HN 0.065 nan 8.230 nan 0.000 0.435 254 S N -0.173 115.186 115.700 -0.567 0.000 2.368 254 S HA -0.151 4.271 4.470 -0.081 0.000 0.224 254 S C 2.115 176.661 174.600 -0.090 0.000 1.029 254 S CA 1.210 59.249 58.200 -0.269 0.000 0.988 254 S CB -0.024 63.089 63.200 -0.145 0.000 0.838 254 S HN 0.426 nan 8.310 nan 0.000 0.462 255 A N 0.761 123.520 122.820 -0.101 0.000 1.930 255 A HA -0.082 4.189 4.320 -0.081 0.000 0.217 255 A C 2.158 179.722 177.584 -0.033 0.000 1.175 255 A CA 1.604 53.612 52.037 -0.048 0.000 0.627 255 A CB -0.844 18.131 19.000 -0.042 0.000 0.815 255 A HN 0.720 nan 8.150 nan 0.000 0.443 256 Q N -0.276 119.494 119.800 -0.050 0.000 2.119 256 Q HA -0.157 4.135 4.340 -0.081 0.000 0.201 256 Q C 1.940 177.941 176.000 0.001 0.000 0.972 256 Q CA 2.128 57.917 55.803 -0.023 0.000 0.847 256 Q CB -0.149 28.571 28.738 -0.031 0.000 0.903 256 Q HN 0.756 nan 8.270 nan 0.000 0.433 257 T N -4.849 109.719 114.554 0.023 0.000 3.037 257 T HA 0.275 4.576 4.350 -0.081 0.000 0.251 257 T C 1.253 175.980 174.700 0.045 0.000 1.079 257 T CA 0.548 62.685 62.100 0.061 0.000 1.067 257 T CB 0.544 69.515 68.868 0.171 0.000 0.948 257 T HN 0.473 nan 8.240 nan 0.000 0.496 258 G N 1.593 110.415 108.800 0.037 0.000 2.143 258 G HA2 -0.205 3.707 3.960 -0.081 0.000 0.248 258 G HA3 -0.205 3.707 3.960 -0.081 0.000 0.248 258 G C -0.030 174.892 174.900 0.037 0.000 0.991 258 G CA 0.197 45.311 45.100 0.023 0.000 0.689 258 G HN 0.666 nan 8.290 nan 0.000 0.522 259 I N 1.370 121.998 120.570 0.096 0.000 2.330 259 I HA 0.572 4.693 4.170 -0.081 0.000 0.289 259 I C 0.956 177.162 176.117 0.147 0.000 1.001 259 I CA -0.619 60.738 61.300 0.094 0.000 1.193 259 I CB 1.567 39.608 38.000 0.069 0.000 1.345 259 I HN 0.275 nan 8.210 nan 0.000 0.461 260 A N 5.610 128.473 122.820 0.071 0.000 2.498 260 A HA 0.182 4.454 4.320 -0.081 0.000 0.239 260 A C 1.347 178.988 177.584 0.096 0.000 1.068 260 A CA -0.246 51.830 52.037 0.065 0.000 0.766 260 A CB 0.463 19.479 19.000 0.027 0.000 1.003 260 A HN 0.652 nan 8.150 nan 0.000 0.497 261 V N 2.880 122.853 119.914 0.099 0.000 2.282 261 V HA -0.286 3.785 4.120 -0.081 0.000 0.249 261 V C 2.395 178.479 176.094 -0.017 0.000 1.057 261 V CA 2.375 64.733 62.300 0.097 0.000 1.032 261 V CB -0.986 30.864 31.823 0.046 0.000 0.645 261 V HN 0.818 nan 8.190 nan 0.000 0.447 262 L N -0.207 120.998 121.223 -0.030 0.000 2.265 262 L HA -0.171 4.120 4.340 -0.081 0.000 0.215 262 L C 2.173 179.012 176.870 -0.052 0.000 1.117 262 L CA 1.225 56.028 54.840 -0.062 0.000 0.782 262 L CB -0.635 41.413 42.059 -0.019 0.000 0.914 262 L HN 0.377 nan 8.230 nan 0.000 0.441 263 D N -0.583 119.800 120.400 -0.029 0.000 2.162 263 D HA -0.161 4.431 4.640 -0.081 0.000 0.203 263 D C 2.021 178.278 176.300 -0.072 0.000 0.967 263 D CA 0.901 54.884 54.000 -0.029 0.000 0.840 263 D CB 0.032 40.818 40.800 -0.024 0.000 0.972 263 D HN 0.122 nan 8.370 nan 0.000 0.482 264 M N 0.063 119.597 119.600 -0.110 0.000 2.175 264 M HA -0.073 4.358 4.480 -0.081 0.000 0.264 264 M C 1.796 177.989 176.300 -0.178 0.000 1.063 264 M CA 1.125 56.310 55.300 -0.192 0.000 1.119 264 M CB -0.415 31.978 32.600 -0.345 0.000 1.377 264 M HN 0.014 nan 8.290 nan 0.000 0.415 265 C N -0.071 119.089 119.300 -0.233 0.000 2.425 265 C HA -0.051 4.361 4.460 -0.081 0.000 0.277 265 C C 2.851 177.787 174.990 -0.090 0.000 1.280 265 C CA 0.951 59.724 59.018 -0.408 0.000 1.744 265 C CB -1.777 25.521 27.740 -0.737 0.000 1.989 265 C HN 0.702 nan 8.230 nan 0.000 0.491 266 A N 0.277 123.085 122.820 -0.020 0.000 1.969 266 A HA 0.117 4.389 4.320 -0.081 0.000 0.218 266 A C 2.326 179.954 177.584 0.073 0.000 1.169 266 A CA 1.880 53.966 52.037 0.082 0.000 0.635 266 A CB -0.664 18.403 19.000 0.111 0.000 0.810 266 A HN 0.561 nan 8.150 nan 0.000 0.445 267 A N -0.467 122.357 122.820 0.006 0.000 1.897 267 A HA 0.034 4.305 4.320 -0.081 0.000 0.215 267 A C 2.161 179.741 177.584 -0.007 0.000 1.181 267 A CA 1.289 53.328 52.037 0.003 0.000 0.620 267 A CB -0.520 18.489 19.000 0.016 0.000 0.821 267 A HN 0.476 nan 8.150 nan 0.000 0.443 268 L N -0.446 120.768 121.223 -0.015 0.000 2.046 268 L HA -0.194 4.097 4.340 -0.081 0.000 0.208 268 L C 2.623 179.494 176.870 0.003 0.000 1.077 268 L CA 2.155 56.990 54.840 -0.007 0.000 0.747 268 L CB -0.357 41.745 42.059 0.072 0.000 0.896 268 L HN 0.544 nan 8.230 nan 0.000 0.432 269 K N 0.220 120.682 120.400 0.103 0.000 2.044 269 K HA -0.305 3.966 4.320 -0.081 0.000 0.210 269 K C 1.958 178.537 176.600 -0.035 0.000 1.049 269 K CA 2.195 58.508 56.287 0.044 0.000 0.927 269 K CB -0.126 32.459 32.500 0.143 0.000 0.713 269 K HN 0.391 nan 8.250 nan 0.000 0.443 270 E N 0.531 120.745 120.200 0.023 0.000 2.072 270 E HA -0.172 4.130 4.350 -0.081 0.000 0.191 270 E C 2.122 178.717 176.600 -0.009 0.000 0.985 270 E CA 0.895 57.316 56.400 0.035 0.000 0.801 270 E CB -0.063 29.696 29.700 0.098 0.000 0.750 270 E HN 0.356 nan 8.360 nan 0.000 0.452 271 L N 0.593 121.796 121.223 -0.033 0.000 2.131 271 L HA -0.179 4.112 4.340 -0.081 0.000 0.210 271 L C 2.499 179.292 176.870 -0.129 0.000 1.092 271 L CA 0.780 55.598 54.840 -0.037 0.000 0.759 271 L CB -0.255 41.765 42.059 -0.066 0.000 0.903 271 L HN 0.283 nan 8.230 nan 0.000 0.435 272 L N -1.092 119.962 121.223 -0.282 0.000 2.109 272 L HA -0.163 4.129 4.340 -0.081 0.000 0.207 272 L C 2.568 179.041 176.870 -0.662 0.000 1.086 272 L CA 1.059 55.541 54.840 -0.596 0.000 0.760 272 L CB -0.335 41.174 42.059 -0.917 0.000 0.910 272 L HN 0.328 nan 8.230 nan 0.000 0.437 273 Q N -0.357 119.221 119.800 -0.369 0.000 2.187 273 Q HA -0.084 4.207 4.340 -0.081 0.000 0.199 273 Q C 1.164 177.155 176.000 -0.015 0.000 0.957 273 Q CA 1.098 56.822 55.803 -0.133 0.000 0.857 273 Q CB 0.107 28.829 28.738 -0.027 0.000 0.929 273 Q HN 0.472 nan 8.270 nan 0.000 0.453 274 N N -1.038 117.655 118.700 -0.011 0.000 2.210 274 N HA 0.178 4.870 4.740 -0.081 0.000 0.203 274 N C -0.120 175.420 175.510 0.050 0.000 1.175 274 N CA 0.727 53.802 53.050 0.040 0.000 0.894 274 N CB 1.647 40.175 38.487 0.068 0.000 1.041 274 N HN 0.239 nan 8.380 nan 0.000 0.506 275 G N 0.654 109.475 108.800 0.034 0.000 2.757 275 G HA2 -0.252 3.660 3.960 -0.081 0.000 0.638 275 G HA3 -0.252 3.660 3.960 -0.081 0.000 0.638 275 G C 0.281 175.260 174.900 0.132 0.000 1.344 275 G CA -0.144 44.994 45.100 0.063 0.000 0.855 275 G HN 0.093 nan 8.290 nan 0.000 0.537 276 M N 0.360 120.052 119.600 0.153 0.000 2.502 276 M HA 0.176 4.608 4.480 -0.081 0.000 0.243 276 M C 1.268 177.620 176.300 0.087 0.000 1.130 276 M CA 0.858 56.304 55.300 0.244 0.000 1.055 276 M CB -0.294 32.470 32.600 0.274 0.000 1.457 276 M HN 0.705 nan 8.290 nan 0.000 0.488 277 N N 0.845 119.576 118.700 0.052 0.000 2.708 277 N HA -0.220 4.472 4.740 -0.081 0.000 0.249 277 N C 0.709 176.193 175.510 -0.043 0.000 1.097 277 N CA 0.045 53.093 53.050 -0.002 0.000 0.710 277 N CB -1.264 37.210 38.487 -0.021 0.000 1.032 277 N HN 0.701 nan 8.380 nan 0.000 0.551 278 G N -0.837 107.951 108.800 -0.021 0.000 2.175 278 G HA2 -0.346 3.566 3.960 -0.081 0.000 0.244 278 G HA3 -0.346 3.566 3.960 -0.081 0.000 0.244 278 G C 0.212 175.067 174.900 -0.075 0.000 0.982 278 G CA 0.398 45.478 45.100 -0.034 0.000 0.641 278 G HN 0.413 nan 8.290 nan 0.000 0.527 279 R N 0.811 121.220 120.500 -0.152 0.000 2.577 279 R HA 0.558 4.850 4.340 -0.081 0.000 0.269 279 R C 0.704 176.999 176.300 -0.008 0.000 1.084 279 R CA 0.553 56.482 56.100 -0.285 0.000 1.163 279 R CB 0.601 30.344 30.300 -0.928 0.000 1.100 279 R HN 0.444 nan 8.270 nan 0.000 0.547 280 T N -1.741 112.849 114.554 0.061 0.000 2.940 280 T HA 0.670 4.971 4.350 -0.081 0.000 0.288 280 T C 0.106 175.076 174.700 0.450 0.000 1.033 280 T CA -0.807 61.436 62.100 0.239 0.000 1.033 280 T CB 1.167 70.130 68.868 0.159 0.000 1.079 280 T HN 0.394 nan 8.240 nan 0.000 0.496 281 I N 2.334 123.123 120.570 0.365 0.000 2.500 281 I HA 0.303 4.424 4.170 -0.081 0.000 0.286 281 I C 0.023 176.214 176.117 0.124 0.000 1.063 281 I CA -1.012 60.400 61.300 0.187 0.000 1.062 281 I CB 1.673 39.584 38.000 -0.147 0.000 1.223 281 I HN 0.775 nan 8.210 nan 0.000 0.435 282 L N 6.585 127.843 121.223 0.059 0.000 3.660 282 L HA -0.262 4.029 4.340 -0.081 0.000 0.440 282 L C 1.109 178.120 176.870 0.235 0.000 1.262 282 L CA 0.855 55.758 54.840 0.105 0.000 0.837 282 L CB -1.158 40.920 42.059 0.032 0.000 1.689 282 L HN 1.160 nan 8.230 nan 0.000 0.890 283 G N -0.181 108.736 108.800 0.195 0.000 2.249 283 G HA2 -0.299 3.612 3.960 -0.081 0.000 0.273 283 G HA3 -0.299 3.612 3.960 -0.081 0.000 0.273 283 G C 0.137 175.167 174.900 0.217 0.000 1.036 283 G CA 0.804 46.012 45.100 0.180 0.000 0.824 283 G HN 0.773 nan 8.290 nan 0.000 0.504 284 S N -1.465 114.407 115.700 0.286 0.000 2.536 284 S HA 0.719 5.141 4.470 -0.081 0.000 0.287 284 S C 1.029 175.777 174.600 0.246 0.000 1.101 284 S CA 0.668 59.032 58.200 0.273 0.000 0.950 284 S CB 1.542 64.965 63.200 0.371 0.000 1.056 284 S HN 1.013 nan 8.310 nan 0.000 0.481 285 T N 1.160 115.811 114.554 0.162 0.000 3.122 285 T HA 0.393 4.695 4.350 -0.081 0.000 0.250 285 T C 0.245 175.022 174.700 0.129 0.000 1.067 285 T CA -0.053 62.131 62.100 0.139 0.000 0.966 285 T CB -1.057 67.864 68.868 0.087 0.000 1.002 285 T HN 0.615 nan 8.240 nan 0.000 0.542 286 I N -2.345 118.298 120.570 0.121 0.000 3.095 286 I HA 0.591 4.712 4.170 -0.081 0.000 0.310 286 I C -0.982 175.143 176.117 0.014 0.000 1.196 286 I CA -2.017 59.321 61.300 0.064 0.000 0.985 286 I CB 1.423 39.423 38.000 -0.001 0.000 1.250 286 I HN -0.155 nan 8.210 nan 0.000 0.446 287 L N 3.097 124.305 121.223 -0.024 0.000 2.360 287 L HA 0.346 4.637 4.340 -0.081 0.000 0.276 287 L C 0.142 176.693 176.870 -0.532 0.000 1.121 287 L CA -0.145 54.600 54.840 -0.158 0.000 0.845 287 L CB 0.100 42.197 42.059 0.064 0.000 1.143 287 L HN 0.543 nan 8.230 nan 0.000 0.452 288 E N 3.101 122.524 120.200 -1.295 0.000 2.197 288 E HA 0.105 4.406 4.350 -0.081 0.000 0.281 288 E C -0.327 175.816 176.600 -0.761 0.000 0.995 288 E CA -0.235 55.504 56.400 -1.102 0.000 0.808 288 E CB 1.804 30.597 29.700 -1.511 0.000 1.093 288 E HN 0.549 nan 8.360 nan 0.000 0.394 289 D N 1.238 121.305 120.400 -0.555 0.000 2.535 289 D HA -0.056 4.535 4.640 -0.081 0.000 0.229 289 D C 0.637 176.669 176.300 -0.447 0.000 1.238 289 D CA 0.005 53.758 54.000 -0.412 0.000 0.824 289 D CB 0.022 40.612 40.800 -0.350 0.000 1.045 289 D HN 0.563 nan 8.370 nan 0.000 0.500 290 E N -0.072 119.712 120.200 -0.693 0.000 2.447 290 E HA 0.059 4.361 4.350 -0.081 0.000 0.195 290 E C -0.317 175.845 176.600 -0.730 0.000 1.028 290 E CA -0.171 55.786 56.400 -0.738 0.000 0.876 290 E CB -0.191 28.989 29.700 -0.866 0.000 0.885 290 E HN 0.155 nan 8.360 nan 0.000 0.500 291 F N 2.666 122.483 119.950 -0.223 0.000 2.415 291 F HA 0.260 4.743 4.527 -0.073 0.000 0.348 291 F C 0.862 176.564 175.800 -0.162 0.000 1.119 291 F CA -1.109 56.760 58.000 -0.218 0.000 1.069 291 F CB 1.568 40.271 39.000 -0.494 0.000 1.124 291 F HN -0.165 nan 8.300 nan 0.000 0.472 292 T N 0.021 114.621 114.554 0.077 0.000 2.847 292 T HA 0.292 4.594 4.350 -0.081 0.000 0.279 292 T C -2.037 172.653 174.700 -0.018 0.000 0.984 292 T CA -2.034 60.090 62.100 0.039 0.000 0.988 292 T CB 1.657 70.606 68.868 0.135 0.000 1.040 292 T HN 0.235 nan 8.240 nan 0.000 0.528 293 P HA -0.037 nan 4.420 nan 0.000 0.216 293 P C 1.017 178.110 177.300 -0.345 0.000 1.150 293 P CA 1.123 64.019 63.100 -0.340 0.000 0.843 293 P CB -0.181 31.166 31.700 -0.590 0.000 0.787 294 F N -0.421 119.554 119.950 0.043 0.000 2.186 294 F HA -0.117 4.357 4.527 -0.088 0.000 0.299 294 F C 2.058 177.923 175.800 0.109 0.000 1.090 294 F CA 1.183 59.219 58.000 0.060 0.000 1.307 294 F CB -1.289 37.734 39.000 0.038 0.000 1.019 294 F HN -0.082 nan 8.300 nan 0.000 0.489 295 D N 0.282 120.841 120.400 0.265 0.000 2.097 295 D HA -0.123 4.468 4.640 -0.081 0.000 0.195 295 D C 2.574 179.099 176.300 0.375 0.000 0.989 295 D CA 1.267 55.456 54.000 0.315 0.000 0.827 295 D CB -0.537 40.464 40.800 0.336 0.000 0.966 295 D HN 0.104 nan 8.370 nan 0.000 0.456 296 V N 0.813 120.866 119.914 0.232 0.000 2.295 296 V HA -0.183 3.888 4.120 -0.081 0.000 0.246 296 V C 2.676 178.884 176.094 0.190 0.000 1.049 296 V CA 0.968 63.417 62.300 0.250 0.000 1.024 296 V CB -0.418 31.438 31.823 0.053 0.000 0.648 296 V HN 0.044 nan 8.190 nan 0.000 0.447 297 V N 0.307 120.281 119.914 0.101 0.000 2.490 297 V HA -0.227 3.845 4.120 -0.081 0.000 0.250 297 V C 2.655 178.805 176.094 0.093 0.000 1.061 297 V CA 1.863 64.203 62.300 0.067 0.000 1.064 297 V CB -0.968 30.875 31.823 0.033 0.000 0.670 297 V HN 0.560 nan 8.190 nan 0.000 0.461 298 A N -1.115 121.797 122.820 0.153 0.000 1.969 298 A HA -0.249 4.022 4.320 -0.081 0.000 0.218 298 A C 2.222 179.854 177.584 0.080 0.000 1.169 298 A CA 1.938 54.057 52.037 0.137 0.000 0.635 298 A CB -0.302 18.847 19.000 0.248 0.000 0.810 298 A HN 0.579 nan 8.150 nan 0.000 0.445 299 Q N -1.850 118.008 119.800 0.096 0.000 2.392 299 Q HA 0.027 4.318 4.340 -0.081 0.000 0.219 299 Q C 0.810 176.803 176.000 -0.011 0.000 0.895 299 Q CA 0.974 56.771 55.803 -0.010 0.000 0.929 299 Q CB 0.330 28.965 28.738 -0.170 0.000 1.077 299 Q HN 0.637 nan 8.270 nan 0.000 0.532 300 C N 0.013 119.347 119.300 0.056 0.000 3.243 300 C HA 0.404 4.816 4.460 -0.081 0.000 0.286 300 C C 1.246 176.252 174.990 0.026 0.000 1.373 300 C CA -0.398 58.647 59.018 0.044 0.000 1.749 300 C CB 0.186 27.986 27.740 0.101 0.000 2.313 300 C HN 0.228 nan 8.230 nan 0.000 0.644 301 S N 0.218 115.929 115.700 0.018 0.000 2.749 301 S HA 0.466 4.888 4.470 -0.081 0.000 0.246 301 S C 1.332 175.923 174.600 -0.015 0.000 1.023 301 S CA 0.675 58.877 58.200 0.003 0.000 1.012 301 S CB 0.499 63.701 63.200 0.003 0.000 0.942 301 S HN 0.853 nan 8.310 nan 0.000 0.531 302 G N 1.905 110.690 108.800 -0.025 0.000 2.574 302 G HA2 -0.303 3.609 3.960 -0.081 0.000 0.301 302 G HA3 -0.303 3.609 3.960 -0.081 0.000 0.301 302 G C -0.186 174.662 174.900 -0.086 0.000 1.166 302 G CA 0.153 45.225 45.100 -0.047 0.000 0.971 302 G HN 0.630 nan 8.290 nan 0.000 0.542 303 V N 1.662 121.497 119.914 -0.132 0.000 2.370 303 V HA 0.612 4.683 4.120 -0.081 0.000 0.283 303 V C 0.339 176.193 176.094 -0.399 0.000 1.023 303 V CA 0.142 62.279 62.300 -0.271 0.000 0.857 303 V CB 1.325 32.942 31.823 -0.344 0.000 0.985 303 V HN 0.818 nan 8.190 nan 0.000 0.443 304 T N 5.780 120.125 114.554 -0.348 0.000 2.795 304 T HA 0.642 4.944 4.350 -0.081 0.000 0.282 304 T C -0.387 174.101 174.700 -0.353 0.000 0.980 304 T CA -0.066 61.885 62.100 -0.249 0.000 1.012 304 T CB 0.587 69.428 68.868 -0.045 0.000 0.936 304 T HN 0.283 nan 8.240 nan 0.000 0.457 305 F N 1.527 121.494 119.950 0.027 0.000 2.378 305 F HA 0.430 4.920 4.527 -0.061 0.000 0.325 305 F C 1.184 177.003 175.800 0.032 0.000 1.097 305 F CA -0.986 57.028 58.000 0.023 0.000 1.079 305 F CB 0.762 39.772 39.000 0.015 0.000 1.240 305 F HN 0.272 nan 8.300 nan 0.000 0.519 306 Q N 0.000 119.932 119.800 0.221 0.000 2.315 306 Q HA 0.000 4.292 4.340 -0.081 0.000 0.214 306 Q CA 0.000 55.883 55.803 0.133 0.000 1.022 306 Q CB 0.000 28.793 28.738 0.092 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481