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 2c3s_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 FTPFDVVRQC DATA SEQUENCE SG 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 0.000 174.676 174.600 0.126 0.000 1.055 1 S CA 0.000 58.271 58.200 0.119 0.000 1.107 1 S CB 0.000 63.267 63.200 0.112 0.000 0.593 2 G N 2.435 111.330 108.800 0.157 0.000 2.471 2 G HA2 0.122 4.095 3.960 0.022 0.000 0.219 2 G HA3 0.122 4.095 3.960 0.022 0.000 0.219 2 G C 0.055 175.092 174.900 0.230 0.000 1.125 2 G CA 0.630 45.819 45.100 0.149 0.000 0.775 2 G HN 0.666 nan 8.290 nan 0.000 0.548 3 F N 1.170 121.153 119.950 0.054 0.000 2.828 3 F HA 0.525 5.066 4.527 0.023 0.000 0.355 3 F C -0.020 175.851 175.800 0.119 0.000 1.200 3 F CA -1.524 56.485 58.000 0.015 0.000 1.062 3 F CB 1.045 39.988 39.000 -0.095 0.000 1.351 3 F HN -0.192 nan 8.300 nan 0.000 0.504 4 R N 3.668 124.041 120.500 -0.212 0.000 2.441 4 R HA 0.253 4.606 4.340 0.022 0.000 0.284 4 R C -0.241 176.025 176.300 -0.057 0.000 1.070 4 R CA -0.771 55.279 56.100 -0.085 0.000 1.047 4 R CB 1.123 31.374 30.300 -0.081 0.000 1.016 4 R HN 0.539 nan 8.270 nan 0.000 0.477 5 K N 2.943 123.414 120.400 0.118 0.000 2.368 5 K HA 0.083 4.417 4.320 0.022 0.000 0.282 5 K C -0.406 176.131 176.600 -0.106 0.000 1.035 5 K CA 0.192 56.478 56.287 -0.002 0.000 0.973 5 K CB 0.632 33.020 32.500 -0.186 0.000 0.957 5 K HN 0.459 nan 8.250 nan 0.000 0.474 6 M N 4.060 123.576 119.600 -0.140 0.000 2.311 6 M HA 0.445 4.938 4.480 0.022 0.000 0.325 6 M C -1.252 174.897 176.300 -0.252 0.000 1.061 6 M CA -0.446 54.747 55.300 -0.177 0.000 0.957 6 M CB 1.734 34.231 32.600 -0.172 0.000 1.646 6 M HN 0.730 nan 8.290 nan 0.000 0.434 7 A N 3.711 126.408 122.820 -0.204 0.000 2.282 7 A HA 0.736 5.070 4.320 0.022 0.000 0.319 7 A C -1.026 176.459 177.584 -0.166 0.000 1.121 7 A CA -0.540 51.382 52.037 -0.192 0.000 0.836 7 A CB 0.464 19.409 19.000 -0.092 0.000 1.146 7 A HN 0.795 nan 8.150 nan 0.000 0.494 8 F N 0.594 120.529 119.950 -0.025 0.000 2.410 8 F HA 0.383 4.923 4.527 0.021 0.000 0.334 8 F C -1.728 174.172 175.800 0.166 0.000 1.134 8 F CA -1.407 56.643 58.000 0.083 0.000 1.227 8 F CB 0.282 39.373 39.000 0.153 0.000 1.194 8 F HN 0.294 nan 8.300 nan 0.000 0.571 9 P HA 0.046 nan 4.420 nan 0.000 0.268 9 P C -0.006 177.463 177.300 0.281 0.000 1.204 9 P CA 0.173 63.414 63.100 0.234 0.000 0.768 9 P CB 0.684 32.484 31.700 0.167 0.000 0.842 10 S N 1.052 116.882 115.700 0.218 0.000 2.575 10 S HA 0.059 4.542 4.470 0.022 0.000 0.215 10 S C 2.063 176.669 174.600 0.010 0.000 0.966 10 S CA 0.366 58.662 58.200 0.159 0.000 0.911 10 S CB -0.840 62.490 63.200 0.218 0.000 0.780 10 S HN 0.480 nan 8.310 nan 0.000 0.514 11 G N 2.852 111.668 108.800 0.026 0.000 2.556 11 G HA2 -0.295 3.678 3.960 0.022 0.000 0.220 11 G HA3 -0.295 3.678 3.960 0.022 0.000 0.220 11 G C 1.464 176.341 174.900 -0.038 0.000 1.156 11 G CA 1.114 46.215 45.100 0.002 0.000 0.766 11 G HN 0.575 nan 8.290 nan 0.000 0.583 12 K N -0.328 120.027 120.400 -0.074 0.000 2.147 12 K HA 0.013 4.346 4.320 0.022 0.000 0.205 12 K C 2.495 179.023 176.600 -0.121 0.000 1.049 12 K CA 1.015 57.244 56.287 -0.097 0.000 0.936 12 K CB -0.061 32.365 32.500 -0.122 0.000 0.722 12 K HN 0.308 nan 8.250 nan 0.000 0.446 13 V N 1.016 120.801 119.914 -0.215 0.000 2.725 13 V HA -0.115 4.018 4.120 0.022 0.000 0.247 13 V C 1.739 177.808 176.094 -0.042 0.000 1.058 13 V CA 1.236 63.434 62.300 -0.172 0.000 1.080 13 V CB -0.265 31.274 31.823 -0.474 0.000 0.713 13 V HN 0.260 nan 8.190 nan 0.000 0.465 14 E N 1.195 121.377 120.200 -0.030 0.000 2.097 14 E HA -0.196 4.167 4.350 0.022 0.000 0.196 14 E C 2.193 178.811 176.600 0.029 0.000 1.000 14 E CA 1.437 57.849 56.400 0.021 0.000 0.804 14 E CB -0.457 29.260 29.700 0.028 0.000 0.740 14 E HN 0.624 nan 8.360 nan 0.000 0.454 15 G N -0.332 108.473 108.800 0.007 0.000 2.708 15 G HA2 -0.175 3.798 3.960 0.022 0.000 0.210 15 G HA3 -0.175 3.798 3.960 0.022 0.000 0.210 15 G C 1.079 175.981 174.900 0.002 0.000 1.141 15 G CA 0.369 45.472 45.100 0.004 0.000 0.788 15 G HN 0.282 nan 8.290 nan 0.000 0.531 16 C N 0.305 119.619 119.300 0.023 0.000 3.070 16 C HA 0.424 4.898 4.460 0.022 0.000 0.280 16 C C 0.614 175.670 174.990 0.111 0.000 1.264 16 C CA -0.763 58.277 59.018 0.037 0.000 1.690 16 C CB -0.565 27.174 27.740 -0.003 0.000 2.049 16 C HN 0.261 nan 8.230 nan 0.000 0.636 17 M N 2.435 122.096 119.600 0.102 0.000 2.162 17 M HA 0.450 4.943 4.480 0.022 0.000 0.356 17 M C -0.077 176.292 176.300 0.115 0.000 1.303 17 M CA 0.319 55.675 55.300 0.093 0.000 1.116 17 M CB 0.356 33.001 32.600 0.074 0.000 1.632 17 M HN 0.202 nan 8.290 nan 0.000 0.469 18 V N 1.517 121.479 119.914 0.080 0.000 3.158 18 V HA 0.695 4.828 4.120 0.022 0.000 0.311 18 V C -0.964 175.130 176.094 0.001 0.000 1.181 18 V CA -1.026 61.298 62.300 0.040 0.000 1.054 18 V CB 2.138 33.954 31.823 -0.011 0.000 1.085 18 V HN 0.878 nan 8.190 nan 0.000 0.446 19 Q N 0.628 120.417 119.800 -0.018 0.000 2.312 19 Q HA 0.759 5.112 4.340 0.022 0.000 0.263 19 Q C -1.877 174.102 176.000 -0.036 0.000 0.995 19 Q CA -0.650 55.144 55.803 -0.015 0.000 0.853 19 Q CB 2.184 30.925 28.738 0.005 0.000 1.300 19 Q HN 0.796 nan 8.270 nan 0.000 0.448 20 V N 3.277 123.173 119.914 -0.030 0.000 2.531 20 V HA 0.501 4.634 4.120 0.022 0.000 0.301 20 V C -0.534 175.570 176.094 0.017 0.000 1.034 20 V CA -0.547 61.740 62.300 -0.022 0.000 0.865 20 V CB 1.995 33.784 31.823 -0.056 0.000 0.995 20 V HN 0.888 nan 8.190 nan 0.000 0.424 21 T N 3.033 117.612 114.554 0.043 0.000 2.887 21 T HA 0.500 4.864 4.350 0.022 0.000 0.288 21 T C -1.005 173.735 174.700 0.066 0.000 1.021 21 T CA -0.401 61.728 62.100 0.048 0.000 1.000 21 T CB 1.582 70.466 68.868 0.027 0.000 1.034 21 T HN 0.754 nan 8.240 nan 0.000 0.467 22 C N 3.288 122.617 119.300 0.048 0.000 2.919 22 C HA 0.682 5.156 4.460 0.022 0.000 0.337 22 C C 0.999 175.984 174.990 -0.007 0.000 1.039 22 C CA 0.729 59.746 59.018 -0.002 0.000 1.373 22 C CB -1.165 26.601 27.740 0.044 0.000 1.843 22 C HN 1.329 nan 8.230 nan 0.000 0.493 23 G N 4.830 113.615 108.800 -0.026 0.000 2.514 23 G HA2 -0.259 3.715 3.960 0.022 0.000 0.265 23 G HA3 -0.259 3.715 3.960 0.022 0.000 0.265 23 G C 0.798 175.702 174.900 0.007 0.000 1.150 23 G CA 0.568 45.660 45.100 -0.014 0.000 0.959 23 G HN 0.873 nan 8.290 nan 0.000 0.556 24 T N 1.541 116.104 114.554 0.016 0.000 3.113 24 T HA 0.284 4.647 4.350 0.022 0.000 0.256 24 T C 1.071 175.796 174.700 0.041 0.000 1.131 24 T CA 1.683 63.798 62.100 0.025 0.000 1.074 24 T CB -0.160 68.722 68.868 0.024 0.000 0.944 24 T HN 0.687 nan 8.240 nan 0.000 0.516 25 T N 2.824 117.408 114.554 0.049 0.000 2.771 25 T HA 0.440 4.803 4.350 0.022 0.000 0.291 25 T C -0.110 174.628 174.700 0.063 0.000 0.954 25 T CA -0.218 61.925 62.100 0.071 0.000 1.045 25 T CB 1.160 70.086 68.868 0.098 0.000 0.917 25 T HN -0.027 nan 8.240 nan 0.000 0.484 26 T N 4.644 119.238 114.554 0.067 0.000 2.881 26 T HA 0.671 5.034 4.350 0.022 0.000 0.290 26 T C -0.844 173.890 174.700 0.056 0.000 1.000 26 T CA -0.707 61.425 62.100 0.054 0.000 0.978 26 T CB 0.846 69.746 68.868 0.054 0.000 0.997 26 T HN 0.505 nan 8.240 nan 0.000 0.443 27 L N 0.958 122.195 121.223 0.024 0.000 2.503 27 L HA 0.747 5.100 4.340 0.022 0.000 0.248 27 L C -0.753 176.102 176.870 -0.025 0.000 1.126 27 L CA -1.186 53.656 54.840 0.004 0.000 0.929 27 L CB 0.675 42.714 42.059 -0.034 0.000 1.544 27 L HN 0.275 nan 8.230 nan 0.000 0.404 28 N N -0.173 118.500 118.700 -0.045 0.000 2.524 28 N HA 0.663 5.417 4.740 0.022 0.000 0.283 28 N C -0.422 175.042 175.510 -0.078 0.000 1.142 28 N CA 0.194 53.216 53.050 -0.047 0.000 0.984 28 N CB 1.711 40.176 38.487 -0.037 0.000 1.155 28 N HN 1.000 nan 8.380 nan 0.000 0.467 29 G N -0.021 108.746 108.800 -0.056 0.000 2.574 29 G HA2 0.546 4.520 3.960 0.022 0.000 0.299 29 G HA3 0.546 4.520 3.960 0.022 0.000 0.299 29 G C -1.532 173.356 174.900 -0.021 0.000 1.298 29 G CA -0.422 44.639 45.100 -0.065 0.000 0.952 29 G HN 0.380 nan 8.290 nan 0.000 0.477 30 L N 0.962 122.179 121.223 -0.010 0.000 2.298 30 L HA 0.689 5.043 4.340 0.022 0.000 0.284 30 L C -1.422 175.533 176.870 0.142 0.000 1.013 30 L CA -1.008 53.829 54.840 -0.005 0.000 0.824 30 L CB 1.234 43.176 42.059 -0.194 0.000 1.221 30 L HN 0.570 nan 8.230 nan 0.000 0.418 31 W N 7.936 129.191 121.300 -0.074 0.000 2.283 31 W HA 0.602 5.278 4.660 0.027 0.000 0.317 31 W C -1.868 174.617 176.519 -0.058 0.000 1.042 31 W CA -1.315 55.996 57.345 -0.057 0.000 1.348 31 W CB 0.658 30.089 29.460 -0.050 0.000 1.216 31 W HN 0.375 nan 8.180 nan 0.000 0.404 32 L N 8.306 129.577 121.223 0.079 0.000 2.349 32 L HA 0.272 4.626 4.340 0.022 0.000 0.278 32 L C 0.401 177.264 176.870 -0.010 0.000 0.996 32 L CA -0.724 54.053 54.840 -0.106 0.000 0.825 32 L CB 1.658 43.592 42.059 -0.209 0.000 1.243 32 L HN 0.461 nan 8.230 nan 0.000 0.412 33 D N 1.748 122.079 120.400 -0.114 0.000 3.685 33 D HA -0.265 4.389 4.640 0.022 0.000 0.152 33 D C 0.232 176.583 176.300 0.085 0.000 0.966 33 D CA 2.012 55.998 54.000 -0.022 0.000 1.085 33 D CB -0.245 40.601 40.800 0.077 0.000 0.521 33 D HN 0.915 nan 8.370 nan 0.000 0.543 34 D N 0.548 121.041 120.400 0.154 0.000 2.615 34 D HA 0.225 4.878 4.640 0.022 0.000 0.236 34 D C -0.449 175.938 176.300 0.146 0.000 1.233 34 D CA -0.006 54.133 54.000 0.232 0.000 0.829 34 D CB -0.039 40.840 40.800 0.131 0.000 1.024 34 D HN 0.121 nan 8.370 nan 0.000 0.490 35 T N -0.459 114.182 114.554 0.146 0.000 2.886 35 T HA 0.459 4.822 4.350 0.022 0.000 0.292 35 T C -0.645 173.997 174.700 -0.097 0.000 1.012 35 T CA -0.623 61.421 62.100 -0.093 0.000 0.982 35 T CB 2.457 71.159 68.868 -0.278 0.000 1.018 35 T HN -0.123 nan 8.240 nan 0.000 0.451 36 V N 3.823 123.581 119.914 -0.259 0.000 2.409 36 V HA 0.456 4.590 4.120 0.022 0.000 0.291 36 V C -1.249 174.652 176.094 -0.321 0.000 1.020 36 V CA -0.867 61.321 62.300 -0.185 0.000 0.848 36 V CB 0.740 32.437 31.823 -0.209 0.000 0.990 36 V HN 0.806 nan 8.190 nan 0.000 0.430 37 Y N 3.861 124.084 120.300 -0.129 0.000 2.342 37 Y HA 0.712 5.274 4.550 0.021 0.000 0.334 37 Y C 0.484 176.251 175.900 -0.222 0.000 1.067 37 Y CA -0.622 57.369 58.100 -0.182 0.000 1.128 37 Y CB 1.716 40.050 38.460 -0.210 0.000 1.200 37 Y HN 0.864 nan 8.280 nan 0.000 0.464 38 C N 1.394 120.630 119.300 -0.108 0.000 3.311 38 C HA 0.662 5.135 4.460 0.022 0.000 0.325 38 C C -3.111 171.703 174.990 -0.293 0.000 1.352 38 C CA -2.736 56.154 59.018 -0.214 0.000 1.308 38 C CB 1.695 29.311 27.740 -0.207 0.000 1.619 38 C HN 0.531 nan 8.230 nan 0.000 0.469 39 P HA 0.221 nan 4.420 nan 0.000 0.265 39 P C 0.696 177.783 177.300 -0.355 0.000 1.193 39 P CA 0.114 62.844 63.100 -0.616 0.000 0.765 39 P CB 0.454 31.509 31.700 -1.074 0.000 0.823 40 R N 4.018 124.409 120.500 -0.182 0.000 2.237 40 R HA -0.144 4.210 4.340 0.022 0.000 0.219 40 R C 1.645 177.980 176.300 0.059 0.000 1.080 40 R CA 1.172 57.207 56.100 -0.107 0.000 0.995 40 R CB -0.952 29.224 30.300 -0.208 0.000 0.875 40 R HN 0.632 nan 8.270 nan 0.000 0.462 41 H N 0.090 119.220 119.070 0.100 0.000 2.567 41 H HA 0.034 4.603 4.556 0.021 0.000 0.276 41 H C 1.538 176.967 175.328 0.169 0.000 1.016 41 H CA 0.653 56.856 56.048 0.259 0.000 1.186 41 H CB 0.149 30.057 29.762 0.244 0.000 1.351 41 H HN 0.161 nan 8.280 nan 0.000 0.605 42 V N 2.493 122.428 119.914 0.034 0.000 2.759 42 V HA -0.177 3.957 4.120 0.022 0.000 0.256 42 V C 2.276 178.474 176.094 0.174 0.000 1.080 42 V CA 1.386 63.732 62.300 0.078 0.000 1.101 42 V CB -0.666 31.155 31.823 -0.004 0.000 0.698 42 V HN 0.663 nan 8.190 nan 0.000 0.477 43 I N -2.221 118.485 120.570 0.226 0.000 3.684 43 I HA 0.153 4.336 4.170 0.022 0.000 0.304 43 I C 0.696 176.900 176.117 0.145 0.000 1.278 43 I CA -0.165 61.254 61.300 0.199 0.000 1.272 43 I CB -0.821 37.330 38.000 0.252 0.000 1.029 43 I HN 0.186 nan 8.210 nan 0.000 0.458 44 C N 2.311 121.720 119.300 0.182 0.000 2.370 44 C HA 0.560 5.034 4.460 0.022 0.000 0.354 44 C C 1.200 176.237 174.990 0.078 0.000 1.218 44 C CA -0.320 58.762 59.018 0.107 0.000 2.154 44 C CB 1.143 28.957 27.740 0.124 0.000 2.391 44 C HN 0.569 nan 8.230 nan 0.000 0.540 45 T N -0.291 114.282 114.554 0.030 0.000 2.881 45 T HA 0.511 4.874 4.350 0.022 0.000 0.278 45 T C 1.111 175.818 174.700 0.012 0.000 0.982 45 T CA 0.005 62.117 62.100 0.021 0.000 0.989 45 T CB 1.182 70.052 68.868 0.003 0.000 1.058 45 T HN 0.797 nan 8.240 nan 0.000 0.529 46 A N 0.387 123.213 122.820 0.010 0.000 1.986 46 A HA -0.135 4.198 4.320 0.022 0.000 0.220 46 A C 2.201 179.778 177.584 -0.012 0.000 1.171 46 A CA 1.775 53.812 52.037 0.000 0.000 0.640 46 A CB -0.953 18.049 19.000 0.004 0.000 0.811 46 A HN 0.956 nan 8.150 nan 0.000 0.451 47 E N -0.493 119.699 120.200 -0.013 0.000 2.076 47 E HA -0.130 4.233 4.350 0.022 0.000 0.190 47 E C 1.306 177.885 176.600 -0.035 0.000 0.979 47 E CA 0.817 57.205 56.400 -0.021 0.000 0.807 47 E CB -0.235 29.453 29.700 -0.019 0.000 0.761 47 E HN 0.540 nan 8.360 nan 0.000 0.454 48 D N 0.812 121.188 120.400 -0.040 0.000 2.182 48 D HA -0.157 4.496 4.640 0.022 0.000 0.201 48 D C 1.892 178.138 176.300 -0.089 0.000 0.986 48 D CA 0.953 54.910 54.000 -0.072 0.000 0.847 48 D CB -0.041 40.713 40.800 -0.076 0.000 0.942 48 D HN 0.146 nan 8.370 nan 0.000 0.467 49 M N 0.304 119.872 119.600 -0.054 0.000 2.279 49 M HA -0.122 4.371 4.480 0.022 0.000 0.264 49 M C 2.196 178.470 176.300 -0.044 0.000 1.062 49 M CA 0.509 55.782 55.300 -0.044 0.000 1.099 49 M CB -0.646 31.932 32.600 -0.037 0.000 1.394 49 M HN 0.098 nan 8.290 nan 0.000 0.426 50 L N 0.170 121.368 121.223 -0.042 0.000 2.042 50 L HA -0.107 4.247 4.340 0.022 0.000 0.210 50 L C 0.643 177.490 176.870 -0.039 0.000 1.076 50 L CA 1.688 56.507 54.840 -0.035 0.000 0.749 50 L CB -0.414 41.627 42.059 -0.030 0.000 0.893 50 L HN 0.378 nan 8.230 nan 0.000 0.432 51 N N -0.017 118.649 118.700 -0.056 0.000 2.839 51 N HA 0.197 4.950 4.740 0.022 0.000 0.230 51 N C -2.716 172.729 175.510 -0.108 0.000 1.388 51 N CA -0.658 52.355 53.050 -0.061 0.000 0.747 51 N CB 1.516 39.977 38.487 -0.044 0.000 1.411 51 N HN 0.076 nan 8.380 nan 0.000 0.556 52 P HA 0.252 nan 4.420 nan 0.000 0.282 52 P C -0.866 176.238 177.300 -0.327 0.000 1.249 52 P CA -0.331 62.552 63.100 -0.361 0.000 0.806 52 P CB 1.458 32.728 31.700 -0.717 0.000 0.984 53 N N 1.728 120.263 118.700 -0.275 0.000 2.898 53 N HA 0.154 4.908 4.740 0.022 0.000 0.245 53 N C 0.639 176.088 175.510 -0.102 0.000 1.185 53 N CA -0.469 52.510 53.050 -0.118 0.000 0.879 53 N CB 0.101 38.553 38.487 -0.057 0.000 1.157 53 N HN 0.227 nan 8.380 nan 0.000 0.503 54 Y N 1.203 121.529 120.300 0.043 0.000 2.114 54 Y HA -0.271 4.291 4.550 0.020 0.000 0.282 54 Y C 1.854 177.786 175.900 0.054 0.000 1.165 54 Y CA 1.317 59.450 58.100 0.056 0.000 1.148 54 Y CB 0.104 38.603 38.460 0.066 0.000 0.972 54 Y HN 0.540 nan 8.280 nan 0.000 0.504 55 E N -0.116 120.200 120.200 0.194 0.000 2.085 55 E HA -0.226 4.137 4.350 0.022 0.000 0.194 55 E C 1.698 178.352 176.600 0.090 0.000 0.994 55 E CA 1.681 58.154 56.400 0.122 0.000 0.801 55 E CB -0.376 29.374 29.700 0.083 0.000 0.743 55 E HN 0.474 nan 8.360 nan 0.000 0.453 56 D N -0.491 119.947 120.400 0.063 0.000 2.149 56 D HA -0.035 4.619 4.640 0.022 0.000 0.201 56 D C 1.704 178.026 176.300 0.036 0.000 0.972 56 D CA 0.615 54.637 54.000 0.037 0.000 0.835 56 D CB 0.038 40.845 40.800 0.011 0.000 0.966 56 D HN 0.095 nan 8.370 nan 0.000 0.476 57 L N -0.099 121.145 121.223 0.035 0.000 2.093 57 L HA -0.089 4.265 4.340 0.022 0.000 0.208 57 L C 2.215 179.134 176.870 0.081 0.000 1.085 57 L CA 0.336 55.196 54.840 0.033 0.000 0.755 57 L CB -0.279 41.781 42.059 0.002 0.000 0.904 57 L HN 0.211 nan 8.230 nan 0.000 0.435 58 L N -0.196 121.109 121.223 0.137 0.000 2.093 58 L HA -0.154 4.199 4.340 0.022 0.000 0.208 58 L C 2.263 179.228 176.870 0.160 0.000 1.085 58 L CA 1.559 56.510 54.840 0.186 0.000 0.755 58 L CB -0.367 41.826 42.059 0.223 0.000 0.904 58 L HN 0.033 nan 8.230 nan 0.000 0.435 59 I N 0.544 121.181 120.570 0.110 0.000 2.248 59 I HA -0.305 3.878 4.170 0.022 0.000 0.248 59 I C 2.861 179.017 176.117 0.065 0.000 1.107 59 I CA 1.980 63.332 61.300 0.087 0.000 1.373 59 I CB -0.858 37.175 38.000 0.054 0.000 1.055 59 I HN 0.341 nan 8.210 nan 0.000 0.418 60 R N 0.564 121.086 120.500 0.037 0.000 2.339 60 R HA 0.013 4.366 4.340 0.022 0.000 0.199 60 R C 1.132 177.407 176.300 -0.041 0.000 1.018 60 R CA 0.884 56.985 56.100 0.002 0.000 1.036 60 R CB -1.085 29.210 30.300 -0.007 0.000 0.899 60 R HN 0.154 nan 8.270 nan 0.000 0.473 61 K N -0.142 120.228 120.400 -0.050 0.000 2.139 61 K HA 0.641 4.974 4.320 0.022 0.000 0.243 61 K C -0.685 175.752 176.600 -0.272 0.000 0.983 61 K CA -0.546 55.608 56.287 -0.222 0.000 0.890 61 K CB 1.863 34.197 32.500 -0.277 0.000 1.090 61 K HN 0.189 nan 8.250 nan 0.000 0.445 62 S N 0.224 115.591 115.700 -0.556 0.000 2.651 62 S HA 0.252 4.736 4.470 0.022 0.000 0.279 62 S C 0.853 175.033 174.600 -0.699 0.000 1.148 62 S CA -0.767 57.081 58.200 -0.586 0.000 0.837 62 S CB 1.332 64.049 63.200 -0.805 0.000 1.138 62 S HN 0.480 nan 8.310 nan 0.000 0.478 63 N N 1.759 120.239 118.700 -0.367 0.000 2.094 63 N HA -0.192 4.562 4.740 0.022 0.000 0.191 63 N C 1.326 176.763 175.510 -0.121 0.000 1.023 63 N CA 2.008 55.004 53.050 -0.090 0.000 0.857 63 N CB -0.625 37.891 38.487 0.048 0.000 1.013 63 N HN 0.817 nan 8.380 nan 0.000 0.426 64 H N -1.007 118.029 119.070 -0.057 0.000 2.567 64 H HA 0.250 4.818 4.556 0.020 0.000 0.276 64 H C 1.365 176.598 175.328 -0.160 0.000 1.016 64 H CA 0.667 56.669 56.048 -0.076 0.000 1.186 64 H CB -0.400 29.325 29.762 -0.062 0.000 1.351 64 H HN -0.010 nan 8.280 nan 0.000 0.605 65 S N -0.337 115.137 115.700 -0.376 0.000 2.527 65 S HA 0.120 4.604 4.470 0.022 0.000 0.222 65 S C -0.368 173.868 174.600 -0.607 0.000 0.985 65 S CA -0.086 57.812 58.200 -0.503 0.000 0.921 65 S CB -0.066 62.648 63.200 -0.809 0.000 0.772 65 S HN 0.259 nan 8.310 nan 0.000 0.529 66 F N 1.442 121.320 119.950 -0.121 0.000 2.427 66 F HA 0.546 5.082 4.527 0.016 0.000 0.346 66 F C -0.351 175.400 175.800 -0.081 0.000 1.120 66 F CA -1.399 56.538 58.000 -0.105 0.000 1.033 66 F CB 1.063 39.983 39.000 -0.133 0.000 1.126 66 F HN -0.094 nan 8.300 nan 0.000 0.462 67 L N 5.417 126.698 121.223 0.096 0.000 2.283 67 L HA 0.603 4.956 4.340 0.022 0.000 0.281 67 L C -1.044 175.827 176.870 0.001 0.000 1.033 67 L CA -0.490 54.367 54.840 0.029 0.000 0.848 67 L CB 0.748 42.812 42.059 0.008 0.000 1.226 67 L HN 0.358 nan 8.230 nan 0.000 0.429 68 V N 5.250 125.137 119.914 -0.044 0.000 2.370 68 V HA 0.475 4.608 4.120 0.022 0.000 0.279 68 V C -0.128 175.886 176.094 -0.133 0.000 1.029 68 V CA -0.470 61.764 62.300 -0.111 0.000 0.870 68 V CB 1.345 33.052 31.823 -0.194 0.000 0.984 68 V HN 0.788 nan 8.190 nan 0.000 0.451 69 Q N 3.322 123.056 119.800 -0.110 0.000 2.310 69 Q HA 0.714 5.067 4.340 0.022 0.000 0.270 69 Q C -0.733 175.217 176.000 -0.083 0.000 1.025 69 Q CA -0.634 55.114 55.803 -0.092 0.000 0.772 69 Q CB 1.879 30.592 28.738 -0.040 0.000 1.253 69 Q HN 0.875 nan 8.270 nan 0.000 0.450 70 A N 3.495 126.256 122.820 -0.098 0.000 2.412 70 A HA 0.699 5.032 4.320 0.022 0.000 0.334 70 A C 0.748 178.361 177.584 0.050 0.000 1.419 70 A CA 0.466 52.498 52.037 -0.007 0.000 0.930 70 A CB -0.024 18.967 19.000 -0.016 0.000 1.149 70 A HN 1.129 nan 8.150 nan 0.000 0.515 71 G N 2.512 111.346 108.800 0.055 0.000 2.609 71 G HA2 -0.329 3.644 3.960 0.022 0.000 0.288 71 G HA3 -0.329 3.644 3.960 0.022 0.000 0.288 71 G C 0.754 175.674 174.900 0.034 0.000 1.211 71 G CA 0.536 45.669 45.100 0.055 0.000 0.963 71 G HN 0.667 nan 8.290 nan 0.000 0.541 72 N N 0.252 118.972 118.700 0.032 0.000 2.197 72 N HA 0.248 5.002 4.740 0.022 0.000 0.201 72 N C 0.217 175.734 175.510 0.011 0.000 1.148 72 N CA 0.661 53.724 53.050 0.021 0.000 0.883 72 N CB 1.477 39.978 38.487 0.024 0.000 1.012 72 N HN 0.373 nan 8.380 nan 0.000 0.507 73 V N 2.302 122.222 119.914 0.010 0.000 2.407 73 V HA 0.183 4.317 4.120 0.022 0.000 0.278 73 V C 0.342 176.407 176.094 -0.048 0.000 1.037 73 V CA -0.525 61.771 62.300 -0.007 0.000 0.900 73 V CB 1.673 33.504 31.823 0.015 0.000 0.983 73 V HN 0.048 nan 8.190 nan 0.000 0.459 74 Q N 4.205 123.975 119.800 -0.049 0.000 2.288 74 Q HA 0.526 4.879 4.340 0.022 0.000 0.254 74 Q C -0.885 175.050 176.000 -0.109 0.000 0.932 74 Q CA -0.239 55.519 55.803 -0.074 0.000 0.902 74 Q CB 1.471 30.181 28.738 -0.046 0.000 1.203 74 Q HN 0.583 nan 8.270 nan 0.000 0.415 75 L N 1.456 122.574 121.223 -0.174 0.000 2.344 75 L HA 0.658 5.011 4.340 0.022 0.000 0.272 75 L C 0.446 177.230 176.870 -0.143 0.000 1.035 75 L CA -0.804 53.903 54.840 -0.221 0.000 0.807 75 L CB 1.096 42.888 42.059 -0.445 0.000 1.237 75 L HN 0.615 nan 8.230 nan 0.000 0.442 76 R N 1.918 122.355 120.500 -0.105 0.000 2.207 76 R HA 0.515 4.868 4.340 0.022 0.000 0.334 76 R C -0.676 175.591 176.300 -0.056 0.000 1.013 76 R CA -0.474 55.592 56.100 -0.055 0.000 0.858 76 R CB 1.031 31.316 30.300 -0.025 0.000 1.094 76 R HN 0.481 nan 8.270 nan 0.000 0.457 77 V N 5.543 125.436 119.914 -0.035 0.000 2.455 77 V HA 0.411 4.544 4.120 0.022 0.000 0.273 77 V C 0.870 176.974 176.094 0.017 0.000 1.045 77 V CA 0.095 62.381 62.300 -0.024 0.000 0.976 77 V CB 0.496 32.323 31.823 0.007 0.000 0.993 77 V HN 0.855 nan 8.190 nan 0.000 0.475 78 I N 4.720 125.296 120.570 0.009 0.000 3.927 78 I HA 0.784 4.967 4.170 0.022 0.000 0.332 78 I C 0.488 176.630 176.117 0.042 0.000 1.485 78 I CA 0.079 61.396 61.300 0.028 0.000 1.131 78 I CB 0.052 38.061 38.000 0.015 0.000 1.092 78 I HN 0.741 nan 8.210 nan 0.000 0.410 79 G N 1.746 110.584 108.800 0.064 0.000 2.429 79 G HA2 0.393 4.366 3.960 0.022 0.000 0.300 79 G HA3 0.393 4.366 3.960 0.022 0.000 0.300 79 G C -1.724 173.231 174.900 0.091 0.000 1.598 79 G CA -0.624 44.520 45.100 0.073 0.000 0.863 79 G HN 0.494 nan 8.290 nan 0.000 0.614 80 H N -1.249 117.785 119.070 -0.060 0.000 2.954 80 H HA 0.863 5.433 4.556 0.024 0.000 0.361 80 H C -0.663 174.620 175.328 -0.075 0.000 1.122 80 H CA -0.530 55.446 56.048 -0.120 0.000 1.217 80 H CB 1.578 31.295 29.762 -0.074 0.000 1.776 80 H HN 1.202 nan 8.280 nan 0.000 0.533 81 S N 2.997 118.623 115.700 -0.123 0.000 2.607 81 S HA 0.542 5.025 4.470 0.022 0.000 0.273 81 S C -0.719 173.840 174.600 -0.069 0.000 1.148 81 S CA -1.099 57.029 58.200 -0.120 0.000 0.833 81 S CB 2.623 65.754 63.200 -0.115 0.000 1.130 81 S HN 0.729 nan 8.310 nan 0.000 0.470 82 M N 1.922 121.498 119.600 -0.041 0.000 2.268 82 M HA 0.467 4.960 4.480 0.022 0.000 0.344 82 M C -0.955 175.328 176.300 -0.029 0.000 1.106 82 M CA -0.231 55.051 55.300 -0.030 0.000 1.010 82 M CB 1.599 34.199 32.600 -0.000 0.000 1.649 82 M HN 0.880 nan 8.290 nan 0.000 0.443 83 Q N 5.269 125.051 119.800 -0.031 0.000 2.558 83 Q HA 0.280 4.633 4.340 0.022 0.000 0.252 83 Q C -0.558 175.419 176.000 -0.040 0.000 1.015 83 Q CA -0.409 55.384 55.803 -0.016 0.000 0.720 83 Q CB 0.560 29.310 28.738 0.021 0.000 1.215 83 Q HN 1.064 nan 8.270 nan 0.000 0.500 84 N N 1.102 119.777 118.700 -0.041 0.000 1.222 84 N HA -0.281 4.472 4.740 0.022 0.000 0.134 84 N C 0.139 175.599 175.510 -0.083 0.000 0.787 84 N CA 1.858 54.875 53.050 -0.055 0.000 0.929 84 N CB -1.206 37.239 38.487 -0.070 0.000 1.170 84 N HN 0.686 nan 8.380 nan 0.000 0.541 85 C N 1.761 121.000 119.300 -0.103 0.000 2.625 85 C HA 0.423 4.896 4.460 0.022 0.000 0.285 85 C C 0.990 175.942 174.990 -0.063 0.000 1.279 85 C CA -0.375 58.573 59.018 -0.116 0.000 1.698 85 C CB -1.623 26.060 27.740 -0.095 0.000 1.821 85 C HN 0.158 nan 8.230 nan 0.000 0.600 86 L N 0.688 121.866 121.223 -0.075 0.000 2.334 86 L HA 0.572 4.925 4.340 0.022 0.000 0.272 86 L C -0.410 176.411 176.870 -0.081 0.000 1.020 86 L CA -0.702 54.101 54.840 -0.062 0.000 0.812 86 L CB 1.408 43.446 42.059 -0.036 0.000 1.264 86 L HN -0.024 nan 8.230 nan 0.000 0.439 87 L N 3.077 124.230 121.223 -0.116 0.000 2.282 87 L HA 0.425 4.779 4.340 0.022 0.000 0.288 87 L C -0.164 176.591 176.870 -0.192 0.000 1.033 87 L CA -0.021 54.724 54.840 -0.158 0.000 0.807 87 L CB 1.086 43.011 42.059 -0.223 0.000 1.209 87 L HN 0.521 nan 8.230 nan 0.000 0.423 88 R N 6.209 126.590 120.500 -0.197 0.000 2.246 88 R HA 0.497 4.850 4.340 0.022 0.000 0.332 88 R C -1.697 174.425 176.300 -0.297 0.000 0.974 88 R CA -0.526 55.403 56.100 -0.285 0.000 0.837 88 R CB 0.456 30.632 30.300 -0.207 0.000 1.145 88 R HN 0.751 nan 8.270 nan 0.000 0.467 89 L N 4.631 125.641 121.223 -0.356 0.000 2.265 89 L HA 0.376 4.729 4.340 0.022 0.000 0.289 89 L C -0.096 176.634 176.870 -0.233 0.000 1.033 89 L CA -0.853 53.803 54.840 -0.307 0.000 0.814 89 L CB 1.508 43.342 42.059 -0.375 0.000 1.203 89 L HN 0.456 nan 8.230 nan 0.000 0.423 90 K N 3.018 123.327 120.400 -0.152 0.000 2.297 90 K HA 0.424 4.757 4.320 0.022 0.000 0.286 90 K C -0.563 175.990 176.600 -0.078 0.000 1.053 90 K CA -0.354 55.873 56.287 -0.100 0.000 0.940 90 K CB 1.013 33.475 32.500 -0.062 0.000 1.019 90 K HN 0.398 nan 8.250 nan 0.000 0.475 91 V N 0.631 120.509 119.914 -0.061 0.000 2.919 91 V HA 0.414 4.547 4.120 0.022 0.000 0.316 91 V C 0.547 176.641 176.094 -0.001 0.000 1.077 91 V CA -0.570 61.690 62.300 -0.066 0.000 0.977 91 V CB 1.872 33.593 31.823 -0.169 0.000 1.039 91 V HN 0.897 nan 8.190 nan 0.000 0.441 92 D N 0.021 120.418 120.400 -0.005 0.000 2.349 92 D HA 0.012 4.665 4.640 0.022 0.000 0.224 92 D C 0.467 176.805 176.300 0.064 0.000 1.029 92 D CA 0.348 54.363 54.000 0.025 0.000 0.879 92 D CB 0.234 41.042 40.800 0.013 0.000 0.906 92 D HN 0.609 nan 8.370 nan 0.000 0.528 93 T N 0.060 114.679 114.554 0.108 0.000 2.848 93 T HA 0.307 4.671 4.350 0.022 0.000 0.285 93 T C -0.803 174.141 174.700 0.408 0.000 0.995 93 T CA -0.638 61.593 62.100 0.218 0.000 0.970 93 T CB 2.098 71.108 68.868 0.236 0.000 0.976 93 T HN -0.060 nan 8.240 nan 0.000 0.441 94 S N 2.634 118.499 115.700 0.275 0.000 2.537 94 S HA 0.242 4.726 4.470 0.022 0.000 0.275 94 S C 0.246 174.834 174.600 -0.020 0.000 1.272 94 S CA -0.716 57.590 58.200 0.177 0.000 1.050 94 S CB 0.128 63.363 63.200 0.058 0.000 0.961 94 S HN 0.625 nan 8.310 nan 0.000 0.496 95 N N 5.317 123.672 118.700 -0.574 0.000 2.427 95 N HA 0.151 4.904 4.740 0.022 0.000 0.269 95 N C -1.309 173.856 175.510 -0.576 0.000 1.235 95 N CA -1.822 50.424 53.050 -1.339 0.000 0.934 95 N CB 1.086 38.355 38.487 -2.030 0.000 1.121 95 N HN 0.423 nan 8.380 nan 0.000 0.480 96 P HA -0.079 nan 4.420 nan 0.000 0.230 96 P C -0.074 177.122 177.300 -0.173 0.000 1.158 96 P CA 1.101 64.089 63.100 -0.187 0.000 0.769 96 P CB 0.336 31.977 31.700 -0.097 0.000 0.807 97 K N -0.578 119.678 120.400 -0.241 0.000 2.397 97 K HA 0.149 4.483 4.320 0.022 0.000 0.202 97 K C 0.184 176.694 176.600 -0.151 0.000 1.022 97 K CA -0.050 56.142 56.287 -0.158 0.000 1.141 97 K CB 0.070 32.493 32.500 -0.129 0.000 0.857 97 K HN -0.007 nan 8.250 nan 0.000 0.514 98 T N 4.666 119.106 114.554 -0.191 0.000 2.831 98 T HA 0.036 4.400 4.350 0.022 0.000 0.291 98 T C -1.763 172.938 174.700 0.001 0.000 0.981 98 T CA -0.667 61.367 62.100 -0.109 0.000 1.174 98 T CB 0.393 69.204 68.868 -0.095 0.000 0.929 98 T HN 0.198 nan 8.240 nan 0.000 0.532 99 P HA 0.317 nan 4.420 nan 0.000 0.284 99 P C -0.475 176.923 177.300 0.163 0.000 1.292 99 P CA -0.931 62.214 63.100 0.075 0.000 0.800 99 P CB 0.984 32.708 31.700 0.040 0.000 1.188 100 K N 0.489 120.931 120.400 0.070 0.000 2.350 100 K HA 0.199 4.532 4.320 0.022 0.000 0.279 100 K C -0.873 175.779 176.600 0.086 0.000 1.027 100 K CA -0.120 56.176 56.287 0.015 0.000 0.969 100 K CB -0.073 32.405 32.500 -0.037 0.000 0.954 100 K HN 0.566 nan 8.250 nan 0.000 0.474 101 Y N 0.058 120.339 120.300 -0.033 0.000 2.670 101 Y HA 0.549 5.114 4.550 0.025 0.000 0.334 101 Y C -1.739 174.142 175.900 -0.031 0.000 1.185 101 Y CA -1.264 56.831 58.100 -0.009 0.000 1.053 101 Y CB 1.273 39.843 38.460 0.183 0.000 1.298 101 Y HN 0.467 nan 8.280 nan 0.000 0.459 102 K N 1.264 121.789 120.400 0.208 0.000 2.512 102 K HA 0.528 4.862 4.320 0.022 0.000 0.263 102 K C -2.022 174.859 176.600 0.468 0.000 0.966 102 K CA -0.788 55.565 56.287 0.110 0.000 0.851 102 K CB 2.869 35.388 32.500 0.031 0.000 1.395 102 K HN 0.670 nan 8.250 nan 0.000 0.440 103 F N 2.126 122.186 119.950 0.183 0.000 2.411 103 F HA 0.423 4.962 4.527 0.022 0.000 0.352 103 F C 0.136 175.980 175.800 0.073 0.000 1.123 103 F CA -1.189 56.896 58.000 0.141 0.000 1.044 103 F CB 1.800 40.838 39.000 0.062 0.000 1.135 103 F HN 0.140 nan 8.300 nan 0.000 0.461 104 V N 1.821 121.884 119.914 0.250 0.000 2.789 104 V HA 0.603 4.737 4.120 0.022 0.000 0.311 104 V C -0.927 175.239 176.094 0.119 0.000 1.073 104 V CA -1.116 61.268 62.300 0.141 0.000 0.921 104 V CB 1.979 33.861 31.823 0.098 0.000 1.009 104 V HN 0.857 nan 8.190 nan 0.000 0.426 105 R N 4.019 124.582 120.500 0.106 0.000 2.229 105 R HA 0.675 5.029 4.340 0.022 0.000 0.332 105 R C -0.096 176.320 176.300 0.194 0.000 0.989 105 R CA -0.640 55.553 56.100 0.156 0.000 0.842 105 R CB 1.093 31.427 30.300 0.057 0.000 1.119 105 R HN 0.975 nan 8.270 nan 0.000 0.456 106 I N 0.312 121.031 120.570 0.249 0.000 3.021 106 I HA 0.300 4.483 4.170 0.022 0.000 0.303 106 I C -0.358 175.865 176.117 0.177 0.000 1.044 106 I CA -0.873 60.503 61.300 0.128 0.000 1.266 106 I CB 1.059 39.064 38.000 0.009 0.000 1.447 106 I HN 0.509 nan 8.210 nan 0.000 0.593 107 Q N 1.990 121.859 119.800 0.114 0.000 2.215 107 Q HA 0.478 4.831 4.340 0.022 0.000 0.256 107 Q C -2.456 173.607 176.000 0.105 0.000 0.972 107 Q CA -1.891 53.994 55.803 0.137 0.000 0.889 107 Q CB 0.813 29.622 28.738 0.118 0.000 1.281 107 Q HN 0.445 nan 8.270 nan 0.000 0.456 108 P HA -0.053 nan 4.420 nan 0.000 0.266 108 P C 0.445 177.766 177.300 0.034 0.000 1.195 108 P CA 1.187 64.318 63.100 0.053 0.000 0.768 108 P CB 0.408 32.116 31.700 0.012 0.000 0.838 109 G N 1.212 110.012 108.800 -0.000 0.000 2.241 109 G HA2 -0.239 3.735 3.960 0.022 0.000 0.244 109 G HA3 -0.239 3.735 3.960 0.022 0.000 0.244 109 G C 0.197 175.107 174.900 0.017 0.000 0.998 109 G CA -0.322 44.775 45.100 -0.004 0.000 0.621 109 G HN 0.566 nan 8.290 nan 0.000 0.519 110 Q N 1.287 121.112 119.800 0.042 0.000 2.354 110 Q HA 0.513 4.866 4.340 0.022 0.000 0.244 110 Q C 0.745 176.792 176.000 0.078 0.000 0.969 110 Q CA 0.674 56.513 55.803 0.060 0.000 0.885 110 Q CB 0.885 29.656 28.738 0.056 0.000 1.241 110 Q HN 0.558 nan 8.270 nan 0.000 0.461 111 T N -1.285 113.314 114.554 0.075 0.000 2.952 111 T HA 0.796 5.159 4.350 0.022 0.000 0.286 111 T C -0.536 174.272 174.700 0.179 0.000 1.024 111 T CA -0.728 61.370 62.100 -0.002 0.000 1.029 111 T CB 0.818 69.630 68.868 -0.092 0.000 1.094 111 T HN 0.540 nan 8.240 nan 0.000 0.515 112 F N -2.328 117.565 119.950 -0.095 0.000 2.770 112 F HA 0.714 5.253 4.527 0.021 0.000 0.313 112 F C -1.050 174.648 175.800 -0.170 0.000 1.154 112 F CA -1.272 56.672 58.000 -0.092 0.000 0.923 112 F CB 0.829 39.769 39.000 -0.101 0.000 1.301 112 F HN 0.589 nan 8.300 nan 0.000 0.449 113 S N 0.914 116.534 115.700 -0.134 0.000 2.578 113 S HA 0.774 5.258 4.470 0.022 0.000 0.283 113 S C -0.884 173.592 174.600 -0.207 0.000 1.195 113 S CA -0.715 57.290 58.200 -0.325 0.000 1.050 113 S CB 1.806 64.686 63.200 -0.533 0.000 1.012 113 S HN 0.556 nan 8.310 nan 0.000 0.511 114 V N 3.325 123.257 119.914 0.030 0.000 2.487 114 V HA 0.372 4.505 4.120 0.022 0.000 0.298 114 V C -0.713 175.594 176.094 0.354 0.000 1.028 114 V CA -0.733 61.737 62.300 0.283 0.000 0.860 114 V CB 1.549 33.542 31.823 0.283 0.000 0.991 114 V HN 0.701 nan 8.190 nan 0.000 0.427 115 L N 5.730 127.239 121.223 0.477 0.000 2.288 115 L HA 0.696 5.049 4.340 0.022 0.000 0.283 115 L C 0.664 177.690 176.870 0.262 0.000 1.072 115 L CA -0.071 54.998 54.840 0.381 0.000 0.862 115 L CB 0.399 42.689 42.059 0.384 0.000 1.245 115 L HN 0.744 nan 8.230 nan 0.000 0.432 116 A N 4.743 127.700 122.820 0.229 0.000 2.454 116 A HA 0.496 4.829 4.320 0.022 0.000 0.260 116 A C -0.128 177.476 177.584 0.034 0.000 1.106 116 A CA -0.215 51.872 52.037 0.083 0.000 0.780 116 A CB -0.310 18.748 19.000 0.096 0.000 1.044 116 A HN 0.797 nan 8.150 nan 0.000 0.498 117 C N 1.271 120.471 119.300 -0.167 0.000 2.779 117 C HA 0.774 5.248 4.460 0.022 0.000 0.314 117 C C -1.020 173.676 174.990 -0.490 0.000 1.231 117 C CA -0.641 58.300 59.018 -0.129 0.000 1.652 117 C CB 0.910 28.643 27.740 -0.011 0.000 2.198 117 C HN 0.783 nan 8.230 nan 0.000 0.483 118 Y N 0.916 121.266 120.300 0.083 0.000 2.354 118 Y HA 0.343 4.899 4.550 0.011 0.000 0.330 118 Y C 0.426 176.363 175.900 0.063 0.000 1.011 118 Y CA -0.532 57.615 58.100 0.077 0.000 1.099 118 Y CB 0.900 39.400 38.460 0.067 0.000 1.179 118 Y HN 0.832 nan 8.280 nan 0.000 0.442 119 N N 1.807 120.598 118.700 0.151 0.000 2.725 119 N HA -0.199 4.555 4.740 0.022 0.000 0.249 119 N C 0.919 176.474 175.510 0.075 0.000 1.103 119 N CA 1.756 54.868 53.050 0.104 0.000 0.707 119 N CB -1.066 37.489 38.487 0.114 0.000 1.043 119 N HN 1.214 nan 8.380 nan 0.000 0.553 120 G N -2.394 106.441 108.800 0.059 0.000 2.175 120 G HA2 -0.234 3.739 3.960 0.022 0.000 0.244 120 G HA3 -0.234 3.739 3.960 0.022 0.000 0.244 120 G C -0.026 174.915 174.900 0.068 0.000 0.982 120 G CA 0.591 45.721 45.100 0.050 0.000 0.641 120 G HN 1.473 nan 8.290 nan 0.000 0.527 121 S N -0.015 115.738 115.700 0.089 0.000 2.500 121 S HA 0.767 5.251 4.470 0.022 0.000 0.301 121 S C -2.810 171.860 174.600 0.115 0.000 1.092 121 S CA -1.610 56.647 58.200 0.095 0.000 1.030 121 S CB 3.214 66.469 63.200 0.092 0.000 1.031 121 S HN 0.034 nan 8.310 nan 0.000 0.483 122 P HA 0.218 nan 4.420 nan 0.000 0.264 122 P C 0.018 177.401 177.300 0.137 0.000 1.193 122 P CA 0.036 63.205 63.100 0.116 0.000 0.763 122 P CB 0.865 32.622 31.700 0.096 0.000 0.810 123 S N 1.042 116.851 115.700 0.182 0.000 2.591 123 S HA 0.414 4.898 4.470 0.022 0.000 0.235 123 S C 0.730 175.398 174.600 0.112 0.000 1.074 123 S CA 0.671 58.985 58.200 0.190 0.000 0.925 123 S CB 0.226 63.644 63.200 0.363 0.000 0.818 123 S HN 0.669 nan 8.310 nan 0.000 0.535 124 G N 0.477 109.347 108.800 0.117 0.000 2.559 124 G HA2 0.533 4.506 3.960 0.022 0.000 0.291 124 G HA3 0.533 4.506 3.960 0.022 0.000 0.291 124 G C -1.979 172.916 174.900 -0.009 0.000 1.424 124 G CA -0.528 44.559 45.100 -0.021 0.000 0.786 124 G HN 0.132 nan 8.290 nan 0.000 0.485 125 V N 0.179 120.007 119.914 -0.143 0.000 2.540 125 V HA 0.677 4.810 4.120 0.022 0.000 0.302 125 V C -1.254 174.702 176.094 -0.230 0.000 1.035 125 V CA -0.779 61.506 62.300 -0.026 0.000 0.873 125 V CB 1.088 32.942 31.823 0.053 0.000 0.992 125 V HN 0.641 nan 8.190 nan 0.000 0.428 126 Y N 1.781 122.042 120.300 -0.066 0.000 2.499 126 Y HA 0.682 5.244 4.550 0.019 0.000 0.347 126 Y C 0.015 175.797 175.900 -0.197 0.000 0.987 126 Y CA -0.912 57.105 58.100 -0.139 0.000 1.044 126 Y CB 2.048 40.401 38.460 -0.178 0.000 1.245 126 Y HN 0.594 nan 8.280 nan 0.000 0.461 127 Q N 2.452 122.197 119.800 -0.091 0.000 2.271 127 Q HA 0.722 5.075 4.340 0.022 0.000 0.258 127 Q C -0.918 174.884 176.000 -0.330 0.000 0.936 127 Q CA -0.511 55.147 55.803 -0.243 0.000 0.909 127 Q CB 1.087 29.660 28.738 -0.276 0.000 1.253 127 Q HN 0.853 nan 8.270 nan 0.000 0.440 128 C N 0.692 119.680 119.300 -0.521 0.000 3.335 128 C HA 1.070 5.544 4.460 0.022 0.000 0.356 128 C C -0.938 173.629 174.990 -0.704 0.000 1.570 128 C CA -0.495 58.177 59.018 -0.576 0.000 1.271 128 C CB 0.995 28.398 27.740 -0.561 0.000 1.873 128 C HN 0.986 nan 8.230 nan 0.000 0.439 129 A N 0.363 122.862 122.820 -0.534 0.000 2.454 129 A HA 0.807 5.141 4.320 0.022 0.000 0.302 129 A C -0.758 176.687 177.584 -0.232 0.000 1.079 129 A CA -0.406 51.412 52.037 -0.365 0.000 0.731 129 A CB 1.410 20.273 19.000 -0.229 0.000 1.299 129 A HN 1.440 nan 8.150 nan 0.000 0.413 130 M N 2.622 122.191 119.600 -0.052 0.000 2.143 130 M HA 0.338 4.831 4.480 0.022 0.000 0.348 130 M C 0.267 176.535 176.300 -0.053 0.000 1.375 130 M CA -0.294 54.999 55.300 -0.012 0.000 1.124 130 M CB -0.082 32.512 32.600 -0.010 0.000 1.669 130 M HN 0.612 nan 8.290 nan 0.000 0.469 131 R N 5.411 125.877 120.500 -0.055 0.000 2.784 131 R HA 0.164 4.517 4.340 0.022 0.000 0.266 131 R C -1.813 174.419 176.300 -0.113 0.000 1.044 131 R CA -1.850 54.207 56.100 -0.072 0.000 1.151 131 R CB -0.823 29.451 30.300 -0.044 0.000 1.037 131 R HN 0.463 nan 8.270 nan 0.000 0.478 132 P HA -0.111 nan 4.420 nan 0.000 0.219 132 P C 0.492 177.568 177.300 -0.373 0.000 1.146 132 P CA 1.246 64.233 63.100 -0.188 0.000 0.808 132 P CB 0.138 31.774 31.700 -0.108 0.000 0.779 133 N N -1.374 117.191 118.700 -0.224 0.000 2.362 133 N HA -0.102 4.652 4.740 0.022 0.000 0.204 133 N C -0.068 175.438 175.510 -0.006 0.000 1.166 133 N CA -0.089 52.871 53.050 -0.150 0.000 0.831 133 N CB -1.375 37.136 38.487 0.040 0.000 1.008 133 N HN 0.242 nan 8.380 nan 0.000 0.472 134 H N -1.944 117.231 119.070 0.175 0.000 2.992 134 H HA -0.155 4.414 4.556 0.022 0.000 0.266 134 H C -0.174 175.368 175.328 0.356 0.000 1.200 134 H CA 1.306 57.511 56.048 0.261 0.000 1.135 134 H CB -2.617 27.320 29.762 0.292 0.000 1.282 134 H HN 0.659 nan 8.280 nan 0.000 0.351 135 T N -1.720 113.003 114.554 0.282 0.000 2.938 135 T HA 0.751 5.114 4.350 0.022 0.000 0.285 135 T C 0.397 175.151 174.700 0.091 0.000 1.028 135 T CA -1.019 61.200 62.100 0.198 0.000 1.005 135 T CB 2.705 71.641 68.868 0.114 0.000 1.157 135 T HN 0.113 nan 8.240 nan 0.000 0.550 136 I N 0.810 121.428 120.570 0.081 0.000 2.545 136 I HA 0.452 4.635 4.170 0.022 0.000 0.292 136 I C -0.002 176.168 176.117 0.089 0.000 1.040 136 I CA -0.982 60.324 61.300 0.010 0.000 1.068 136 I CB 1.960 39.914 38.000 -0.077 0.000 1.251 136 I HN 0.744 nan 8.210 nan 0.000 0.424 137 K N 3.095 123.504 120.400 0.015 0.000 2.143 137 K HA 0.754 5.088 4.320 0.022 0.000 0.272 137 K C 0.284 176.904 176.600 0.033 0.000 1.001 137 K CA -0.351 55.966 56.287 0.051 0.000 0.915 137 K CB 2.140 34.629 32.500 -0.019 0.000 1.047 137 K HN 0.965 nan 8.250 nan 0.000 0.458 138 G N 0.204 109.065 108.800 0.102 0.000 2.441 138 G HA2 0.083 4.056 3.960 0.022 0.000 0.222 138 G HA3 0.083 4.056 3.960 0.022 0.000 0.222 138 G C -1.541 173.424 174.900 0.109 0.000 1.254 138 G CA -0.772 44.318 45.100 -0.016 0.000 0.959 138 G HN 0.389 nan 8.290 nan 0.000 0.474 139 S N -0.176 115.471 115.700 -0.088 0.000 2.680 139 S HA 0.638 5.122 4.470 0.022 0.000 0.262 139 S C -1.556 172.968 174.600 -0.127 0.000 1.138 139 S CA -0.406 57.829 58.200 0.058 0.000 1.072 139 S CB 0.858 64.064 63.200 0.010 0.000 1.097 139 S HN 0.552 nan 8.310 nan 0.000 0.468 140 F N 2.214 122.152 119.950 -0.019 0.000 2.469 140 F HA 0.589 5.127 4.527 0.019 0.000 0.332 140 F C 0.267 176.187 175.800 0.199 0.000 1.103 140 F CA -0.840 57.151 58.000 -0.015 0.000 0.979 140 F CB 0.918 39.768 39.000 -0.249 0.000 1.137 140 F HN 0.311 nan 8.300 nan 0.000 0.463 141 L N 2.312 123.801 121.223 0.442 0.000 2.431 141 L HA 0.378 4.731 4.340 0.022 0.000 0.260 141 L C 0.219 177.336 176.870 0.411 0.000 1.098 141 L CA -1.119 53.951 54.840 0.383 0.000 0.800 141 L CB 0.598 42.814 42.059 0.261 0.000 1.210 141 L HN 0.483 nan 8.230 nan 0.000 0.465 142 N N 1.603 120.474 118.700 0.285 0.000 2.414 142 N HA 0.073 4.827 4.740 0.022 0.000 0.268 142 N C 0.738 176.417 175.510 0.281 0.000 1.286 142 N CA 1.077 54.271 53.050 0.240 0.000 0.896 142 N CB 0.833 39.417 38.487 0.162 0.000 1.093 142 N HN 0.906 nan 8.380 nan 0.000 0.480 143 G N 0.892 109.839 108.800 0.246 0.000 2.184 143 G HA2 -0.318 3.656 3.960 0.022 0.000 0.206 143 G HA3 -0.318 3.656 3.960 0.022 0.000 0.206 143 G C 0.924 175.890 174.900 0.111 0.000 0.995 143 G CA 0.361 45.581 45.100 0.201 0.000 0.651 143 G HN 0.624 nan 8.290 nan 0.000 0.511 144 S N -0.821 114.953 115.700 0.124 0.000 2.496 144 S HA 0.211 4.694 4.470 0.022 0.000 0.224 144 S C 1.413 176.119 174.600 0.176 0.000 0.996 144 S CA 0.697 58.858 58.200 -0.065 0.000 0.927 144 S CB -0.292 62.974 63.200 0.109 0.000 0.774 144 S HN 0.881 nan 8.310 nan 0.000 0.524 145 C N 2.256 121.697 119.300 0.235 0.000 2.597 145 C HA 0.528 5.002 4.460 0.022 0.000 0.412 145 C C 1.991 176.972 174.990 -0.014 0.000 1.348 145 C CA 0.660 59.765 59.018 0.144 0.000 1.769 145 C CB -0.577 27.210 27.740 0.078 0.000 2.641 145 C HN 0.938 nan 8.230 nan 0.000 0.612 146 G N 2.338 111.068 108.800 -0.117 0.000 2.234 146 G HA2 -0.213 3.761 3.960 0.022 0.000 0.235 146 G HA3 -0.213 3.761 3.960 0.022 0.000 0.235 146 G C 0.254 175.123 174.900 -0.052 0.000 0.997 146 G CA 0.204 45.210 45.100 -0.158 0.000 0.623 146 G HN 0.786 nan 8.290 nan 0.000 0.514 147 S N 0.249 115.984 115.700 0.059 0.000 2.568 147 S HA 0.508 4.991 4.470 0.022 0.000 0.282 147 S C 0.658 175.373 174.600 0.191 0.000 1.338 147 S CA 0.229 58.512 58.200 0.138 0.000 1.045 147 S CB 1.753 65.084 63.200 0.219 0.000 0.873 147 S HN 1.595 nan 8.310 nan 0.000 0.516 148 V N -0.012 120.052 119.914 0.250 0.000 2.881 148 V HA 1.005 5.138 4.120 0.022 0.000 0.316 148 V C 0.356 176.777 176.094 0.545 0.000 1.070 148 V CA -0.891 61.601 62.300 0.321 0.000 0.976 148 V CB 1.412 33.382 31.823 0.245 0.000 1.038 148 V HN 0.840 nan 8.190 nan 0.000 0.446 149 G N 1.867 110.993 108.800 0.543 0.000 2.400 149 G HA2 0.829 4.802 3.960 0.022 0.000 0.333 149 G HA3 0.829 4.802 3.960 0.022 0.000 0.333 149 G C -1.200 173.959 174.900 0.431 0.000 1.143 149 G CA -0.583 44.834 45.100 0.528 0.000 0.914 149 G HN 1.505 nan 8.290 nan 0.000 0.480 150 F N -0.761 119.351 119.950 0.269 0.000 2.741 150 F HA 0.654 5.194 4.527 0.022 0.000 0.313 150 F C -1.167 174.653 175.800 0.032 0.000 1.153 150 F CA -1.570 56.459 58.000 0.049 0.000 0.931 150 F CB 1.447 40.371 39.000 -0.127 0.000 1.335 150 F HN 0.353 nan 8.300 nan 0.000 0.460 151 N N 0.894 119.563 118.700 -0.051 0.000 2.284 151 N HA 0.631 5.384 4.740 0.022 0.000 0.289 151 N C -1.751 173.407 175.510 -0.586 0.000 1.179 151 N CA -0.471 52.306 53.050 -0.454 0.000 0.774 151 N CB 3.055 41.430 38.487 -0.187 0.000 1.548 151 N HN 0.628 nan 8.380 nan 0.000 0.473 152 I N 0.811 120.619 120.570 -1.270 0.000 2.433 152 I HA 0.267 4.451 4.170 0.022 0.000 0.292 152 I C -0.699 175.192 176.117 -0.377 0.000 1.001 152 I CA -0.613 60.314 61.300 -0.622 0.000 1.119 152 I CB 1.740 39.488 38.000 -0.420 0.000 1.289 152 I HN 0.222 nan 8.210 nan 0.000 0.438 153 D N 7.292 127.590 120.400 -0.170 0.000 2.434 153 D HA 0.354 5.008 4.640 0.022 0.000 0.275 153 D C 0.656 176.942 176.300 -0.024 0.000 1.172 153 D CA 0.367 54.332 54.000 -0.059 0.000 0.916 153 D CB 0.782 41.553 40.800 -0.049 0.000 1.041 153 D HN 0.748 nan 8.370 nan 0.000 0.501 154 Y N 1.514 121.821 120.300 0.010 0.000 2.817 154 Y HA -0.385 4.178 4.550 0.022 0.000 0.471 154 Y C 0.988 176.891 175.900 0.003 0.000 1.168 154 Y CA 1.487 59.599 58.100 0.020 0.000 2.677 154 Y CB -1.686 36.782 38.460 0.014 0.000 1.163 154 Y HN 0.473 nan 8.280 nan 0.000 0.613 155 D N -0.160 120.231 120.400 -0.015 0.000 2.520 155 D HA 0.382 5.035 4.640 0.022 0.000 0.223 155 D C 0.255 176.530 176.300 -0.041 0.000 1.186 155 D CA 0.772 54.758 54.000 -0.022 0.000 0.821 155 D CB -0.132 40.659 40.800 -0.015 0.000 1.072 155 D HN 1.316 nan 8.370 nan 0.000 0.518 156 C N 1.635 120.901 119.300 -0.056 0.000 2.303 156 C HA 0.625 5.098 4.460 0.022 0.000 0.326 156 C C -0.015 174.906 174.990 -0.116 0.000 1.285 156 C CA -0.310 58.666 59.018 -0.069 0.000 1.675 156 C CB 0.440 28.142 27.740 -0.063 0.000 2.289 156 C HN 0.087 nan 8.230 nan 0.000 0.512 157 V N 6.753 126.581 119.914 -0.142 0.000 2.406 157 V HA 0.307 4.441 4.120 0.022 0.000 0.272 157 V C 0.466 176.380 176.094 -0.299 0.000 1.043 157 V CA 0.239 62.349 62.300 -0.318 0.000 0.915 157 V CB 1.490 32.964 31.823 -0.582 0.000 0.988 157 V HN 0.970 nan 8.190 nan 0.000 0.466 158 S N 5.876 121.431 115.700 -0.241 0.000 2.434 158 S HA 0.546 5.029 4.470 0.022 0.000 0.318 158 S C -0.424 174.140 174.600 -0.060 0.000 1.062 158 S CA -0.339 57.816 58.200 -0.075 0.000 1.116 158 S CB -0.047 63.131 63.200 -0.036 0.000 0.977 158 S HN 0.444 nan 8.310 nan 0.000 0.480 159 F N 1.889 121.963 119.950 0.207 0.000 2.456 159 F HA 0.230 4.770 4.527 0.023 0.000 0.358 159 F C 1.545 177.371 175.800 0.044 0.000 1.095 159 F CA -0.804 57.276 58.000 0.134 0.000 1.216 159 F CB 0.509 39.541 39.000 0.054 0.000 1.125 159 F HN 0.704 nan 8.300 nan 0.000 0.549 160 C N 1.447 120.841 119.300 0.156 0.000 3.724 160 C HA 0.460 4.934 4.460 0.022 0.000 0.327 160 C C -0.533 174.493 174.990 0.059 0.000 1.490 160 C CA -0.742 58.302 59.018 0.044 0.000 1.825 160 C CB -1.231 26.460 27.740 -0.081 0.000 2.613 160 C HN 0.736 nan 8.230 nan 0.000 0.692 161 Y N 0.839 121.055 120.300 -0.140 0.000 2.558 161 Y HA 0.660 5.223 4.550 0.022 0.000 0.333 161 Y C -1.322 174.563 175.900 -0.025 0.000 1.125 161 Y CA -1.085 56.950 58.100 -0.109 0.000 1.039 161 Y CB 1.548 39.756 38.460 -0.419 0.000 1.331 161 Y HN 0.271 nan 8.280 nan 0.000 0.456 162 M N 5.577 124.751 119.600 -0.709 0.000 2.267 162 M HA 0.340 4.834 4.480 0.022 0.000 0.289 162 M C -2.021 173.820 176.300 -0.765 0.000 1.043 162 M CA -0.725 54.272 55.300 -0.505 0.000 0.928 162 M CB 1.145 33.529 32.600 -0.360 0.000 1.613 162 M HN 0.955 nan 8.290 nan 0.000 0.450 163 H N 3.271 122.038 119.070 -0.504 0.000 2.803 163 H HA 0.262 4.830 4.556 0.020 0.000 0.330 163 H C -0.218 174.989 175.328 -0.202 0.000 1.057 163 H CA 1.118 56.978 56.048 -0.314 0.000 1.458 163 H CB 0.617 30.273 29.762 -0.177 0.000 1.470 163 H HN 0.717 nan 8.280 nan 0.000 0.560 164 H N 4.089 122.718 119.070 -0.734 0.000 2.408 164 H HA 0.168 4.740 4.556 0.026 0.000 0.271 164 H C 0.181 175.333 175.328 -0.294 0.000 0.957 164 H CA 0.650 56.490 56.048 -0.346 0.000 1.170 164 H CB 0.701 30.396 29.762 -0.112 0.000 1.458 164 H HN 0.589 nan 8.280 nan 0.000 0.491 165 M N -0.141 119.272 119.600 -0.311 0.000 2.644 165 M HA 0.414 4.907 4.480 0.022 0.000 0.273 165 M C -1.451 174.830 176.300 -0.031 0.000 1.253 165 M CA -0.739 54.481 55.300 -0.133 0.000 0.852 165 M CB 3.482 36.064 32.600 -0.029 0.000 1.708 165 M HN -0.166 nan 8.290 nan 0.000 0.471 166 E N 1.850 122.053 120.200 0.005 0.000 2.133 166 E HA 0.594 4.958 4.350 0.022 0.000 0.274 166 E C -1.442 175.080 176.600 -0.129 0.000 0.930 166 E CA -0.618 55.733 56.400 -0.083 0.000 0.770 166 E CB 1.599 31.284 29.700 -0.025 0.000 1.104 166 E HN 0.642 nan 8.360 nan 0.000 0.403 167 L N 5.675 126.781 121.223 -0.195 0.000 2.436 167 L HA 0.179 4.533 4.340 0.022 0.000 0.265 167 L C -1.532 175.267 176.870 -0.117 0.000 1.168 167 L CA -1.644 53.095 54.840 -0.168 0.000 0.815 167 L CB 0.312 42.237 42.059 -0.224 0.000 1.109 167 L HN 0.487 nan 8.230 nan 0.000 0.462 168 P HA -0.216 nan 4.420 nan 0.000 0.218 168 P C 1.333 178.604 177.300 -0.048 0.000 1.150 168 P CA 1.588 64.658 63.100 -0.049 0.000 0.841 168 P CB -0.024 31.656 31.700 -0.032 0.000 0.784 169 T N -5.905 108.614 114.554 -0.058 0.000 3.118 169 T HA 0.213 4.576 4.350 0.022 0.000 0.260 169 T C 1.591 176.253 174.700 -0.063 0.000 1.139 169 T CA 0.753 62.825 62.100 -0.047 0.000 1.085 169 T CB -0.757 68.090 68.868 -0.036 0.000 0.934 169 T HN 0.266 nan 8.240 nan 0.000 0.518 170 G N 0.793 109.528 108.800 -0.107 0.000 2.176 170 G HA2 -0.223 3.751 3.960 0.022 0.000 0.232 170 G HA3 -0.223 3.751 3.960 0.022 0.000 0.232 170 G C 0.182 174.911 174.900 -0.285 0.000 0.986 170 G CA 0.039 45.053 45.100 -0.143 0.000 0.643 170 G HN 1.355 nan 8.290 nan 0.000 0.522 171 V N -1.630 118.136 119.914 -0.247 0.000 3.083 171 V HA 0.844 4.977 4.120 0.022 0.000 0.306 171 V C 0.364 176.205 176.094 -0.421 0.000 1.077 171 V CA -0.976 61.186 62.300 -0.231 0.000 1.073 171 V CB 1.044 32.814 31.823 -0.088 0.000 1.081 171 V HN 0.337 nan 8.190 nan 0.000 0.474 172 H N 1.031 120.103 119.070 0.004 0.000 2.529 172 H HA 0.878 5.447 4.556 0.022 0.000 0.348 172 H C 0.128 175.504 175.328 0.080 0.000 1.152 172 H CA 0.319 56.405 56.048 0.064 0.000 1.202 172 H CB 1.686 31.436 29.762 -0.019 0.000 1.562 172 H HN 1.170 nan 8.280 nan 0.000 0.515 173 A N 1.587 124.534 122.820 0.210 0.000 2.401 173 A HA 0.863 5.196 4.320 0.022 0.000 0.310 173 A C -0.080 177.727 177.584 0.373 0.000 1.075 173 A CA -0.016 52.172 52.037 0.251 0.000 0.746 173 A CB 1.500 20.466 19.000 -0.056 0.000 1.277 173 A HN 0.883 nan 8.150 nan 0.000 0.425 174 G N -0.705 108.337 108.800 0.403 0.000 2.634 174 G HA2 0.748 4.721 3.960 0.022 0.000 0.309 174 G HA3 0.748 4.721 3.960 0.022 0.000 0.309 174 G C -0.483 174.109 174.900 -0.514 0.000 1.299 174 G CA 0.329 45.307 45.100 -0.203 0.000 0.798 174 G HN 1.541 nan 8.290 nan 0.000 0.490 175 T N -2.001 112.101 114.554 -0.753 0.000 2.858 175 T HA 0.687 5.050 4.350 0.022 0.000 0.285 175 T C -0.503 173.969 174.700 -0.380 0.000 1.052 175 T CA -0.116 61.569 62.100 -0.691 0.000 1.009 175 T CB 1.899 70.234 68.868 -0.890 0.000 1.241 175 T HN 0.739 nan 8.240 nan 0.000 0.542 176 D N 0.176 120.288 120.400 -0.480 0.000 2.478 176 D HA 0.213 4.867 4.640 0.022 0.000 0.274 176 D C 1.041 177.107 176.300 -0.391 0.000 1.234 176 D CA -1.029 52.789 54.000 -0.304 0.000 1.069 176 D CB 0.113 40.713 40.800 -0.334 0.000 1.113 176 D HN 0.273 nan 8.370 nan 0.000 0.571 177 L N -0.454 120.467 121.223 -0.504 0.000 2.627 177 L HA 0.082 4.435 4.340 0.022 0.000 0.233 177 L C 1.096 177.556 176.870 -0.684 0.000 1.144 177 L CA 0.933 55.243 54.840 -0.883 0.000 0.892 177 L CB -1.137 39.809 42.059 -1.854 0.000 1.039 177 L HN 0.503 nan 8.230 nan 0.000 0.442 178 E N -0.556 119.433 120.200 -0.351 0.000 2.481 178 E HA 0.158 4.521 4.350 0.022 0.000 0.198 178 E C 1.191 177.692 176.600 -0.164 0.000 1.027 178 E CA 0.413 56.721 56.400 -0.153 0.000 0.900 178 E CB 0.456 30.115 29.700 -0.069 0.000 0.993 178 E HN 0.446 nan 8.360 nan 0.000 0.482 179 G N 2.531 111.181 108.800 -0.251 0.000 2.143 179 G HA2 -0.304 3.670 3.960 0.022 0.000 0.248 179 G HA3 -0.304 3.670 3.960 0.022 0.000 0.248 179 G C -0.066 174.661 174.900 -0.287 0.000 0.991 179 G CA 0.127 45.078 45.100 -0.249 0.000 0.689 179 G HN 0.137 nan 8.290 nan 0.000 0.522 180 K N -0.015 120.197 120.400 -0.314 0.000 2.253 180 K HA 0.525 4.859 4.320 0.022 0.000 0.277 180 K C 0.106 176.475 176.600 -0.385 0.000 1.053 180 K CA -0.822 55.302 56.287 -0.271 0.000 0.892 180 K CB 0.939 33.301 32.500 -0.229 0.000 1.102 180 K HN 0.091 nan 8.250 nan 0.000 0.469 181 F N 1.947 121.728 119.950 -0.281 0.000 2.595 181 F HA -0.036 4.504 4.527 0.022 0.000 0.359 181 F C 0.475 176.158 175.800 -0.195 0.000 1.147 181 F CA 0.467 58.343 58.000 -0.207 0.000 1.341 181 F CB 0.296 39.239 39.000 -0.095 0.000 1.104 181 F HN 0.399 nan 8.300 nan 0.000 0.603 182 Y N 1.900 122.336 120.300 0.228 0.000 2.327 182 Y HA 0.473 5.036 4.550 0.021 0.000 0.336 182 Y C 0.768 176.796 175.900 0.214 0.000 1.035 182 Y CA 0.391 58.606 58.100 0.191 0.000 1.165 182 Y CB 0.856 39.486 38.460 0.285 0.000 1.181 182 Y HN 0.861 nan 8.280 nan 0.000 0.494 183 G N 4.122 112.880 108.800 -0.070 0.000 2.685 183 G HA2 -0.189 3.784 3.960 0.022 0.000 0.387 183 G HA3 -0.189 3.784 3.960 0.022 0.000 0.387 183 G C -2.245 172.379 174.900 -0.461 0.000 1.324 183 G CA -0.594 44.252 45.100 -0.423 0.000 0.878 183 G HN 0.504 nan 8.290 nan 0.000 0.527 184 P HA 0.237 nan 4.420 nan 0.000 0.249 184 P C 0.441 177.455 177.300 -0.477 0.000 1.229 184 P CA 0.083 62.874 63.100 -0.513 0.000 0.788 184 P CB -0.023 31.410 31.700 -0.444 0.000 1.072 185 F N 1.670 121.524 119.950 -0.160 0.000 2.496 185 F HA 0.189 4.730 4.527 0.023 0.000 0.344 185 F C 1.377 176.695 175.800 -0.803 0.000 1.155 185 F CA -0.591 57.182 58.000 -0.380 0.000 1.302 185 F CB -0.136 38.671 39.000 -0.323 0.000 1.159 185 F HN -0.208 nan 8.300 nan 0.000 0.595 186 V N -1.619 117.956 119.914 -0.566 0.000 3.040 186 V HA 0.512 4.645 4.120 0.022 0.000 0.312 186 V C -0.866 174.914 176.094 -0.524 0.000 1.115 186 V CA -1.253 60.663 62.300 -0.640 0.000 0.998 186 V CB 2.013 33.703 31.823 -0.222 0.000 1.042 186 V HN 0.677 nan 8.190 nan 0.000 0.433 187 D N 0.958 121.221 120.400 -0.228 0.000 2.801 187 D HA 0.455 5.108 4.640 0.022 0.000 0.232 187 D C 0.322 176.721 176.300 0.165 0.000 1.128 187 D CA 0.311 54.371 54.000 0.100 0.000 1.003 187 D CB -0.247 40.772 40.800 0.365 0.000 1.110 187 D HN 1.078 nan 8.370 nan 0.000 0.477 188 R N 0.557 121.081 120.500 0.039 0.000 2.621 188 R HA 0.514 4.867 4.340 0.022 0.000 0.284 188 R C -0.433 175.858 176.300 -0.014 0.000 0.998 188 R CA -1.101 55.019 56.100 0.034 0.000 0.895 188 R CB 0.677 30.990 30.300 0.022 0.000 1.195 188 R HN 0.199 nan 8.270 nan 0.000 0.450 189 Q N 1.806 121.593 119.800 -0.022 0.000 2.837 189 Q HA 0.231 4.584 4.340 0.022 0.000 0.235 189 Q C 0.048 176.032 176.000 -0.026 0.000 1.348 189 Q CA 0.594 56.377 55.803 -0.034 0.000 0.990 189 Q CB -0.095 28.619 28.738 -0.039 0.000 1.570 189 Q HN 0.910 nan 8.270 nan 0.000 0.575 190 T N -2.740 111.800 114.554 -0.023 0.000 2.768 190 T HA 0.695 5.058 4.350 0.022 0.000 0.268 190 T C 0.905 175.599 174.700 -0.011 0.000 0.969 190 T CA -0.375 61.716 62.100 -0.015 0.000 1.008 190 T CB 0.710 69.571 68.868 -0.012 0.000 1.371 190 T HN 0.191 nan 8.240 nan 0.000 0.587 191 A N -0.509 122.309 122.820 -0.004 0.000 2.239 191 A HA 0.102 4.435 4.320 0.022 0.000 0.209 191 A C 1.075 178.668 177.584 0.016 0.000 1.171 191 A CA 0.079 52.117 52.037 0.002 0.000 0.768 191 A CB -1.194 17.808 19.000 0.003 0.000 0.790 191 A HN 0.766 nan 8.150 nan 0.000 0.478 192 Q N -0.575 119.241 119.800 0.026 0.000 2.943 192 Q HA 0.084 4.438 4.340 0.022 0.000 0.398 192 Q C 0.027 176.082 176.000 0.093 0.000 1.173 192 Q CA 0.787 56.635 55.803 0.074 0.000 1.154 192 Q CB -0.027 28.772 28.738 0.102 0.000 1.158 192 Q HN 0.564 nan 8.270 nan 0.000 0.479 193 A N 1.379 124.287 122.820 0.147 0.000 2.422 193 A HA 0.734 5.067 4.320 0.022 0.000 0.302 193 A C -0.862 176.884 177.584 0.269 0.000 1.041 193 A CA -0.259 51.866 52.037 0.147 0.000 0.708 193 A CB 1.702 20.751 19.000 0.082 0.000 1.257 193 A HN 0.767 nan 8.150 nan 0.000 0.414 194 A N 1.166 124.160 122.820 0.290 0.000 2.340 194 A HA 0.678 5.012 4.320 0.022 0.000 0.268 194 A C 0.851 178.551 177.584 0.194 0.000 1.100 194 A CA 0.208 52.482 52.037 0.395 0.000 0.803 194 A CB 0.181 19.406 19.000 0.375 0.000 1.043 194 A HN 1.929 nan 8.150 nan 0.000 0.488 195 G N 0.098 108.992 108.800 0.157 0.000 2.614 195 G HA2 0.394 4.367 3.960 0.022 0.000 0.239 195 G HA3 0.394 4.367 3.960 0.022 0.000 0.239 195 G C 0.484 175.428 174.900 0.073 0.000 1.240 195 G CA 0.494 45.647 45.100 0.088 0.000 0.842 195 G HN 0.972 nan 8.290 nan 0.000 0.584 196 T N 0.162 114.743 114.554 0.046 0.000 2.908 196 T HA 0.089 4.452 4.350 0.022 0.000 0.301 196 T C 0.256 174.968 174.700 0.021 0.000 1.019 196 T CA -0.038 62.081 62.100 0.032 0.000 1.152 196 T CB 0.245 69.126 68.868 0.022 0.000 0.966 196 T HN 0.514 nan 8.240 nan 0.000 0.540 197 D N 2.274 122.682 120.400 0.013 0.000 2.354 197 D HA 0.516 5.169 4.640 0.022 0.000 0.247 197 D C 0.290 176.576 176.300 -0.024 0.000 1.138 197 D CA -0.061 53.933 54.000 -0.011 0.000 0.958 197 D CB 1.173 41.964 40.800 -0.016 0.000 1.144 197 D HN 0.749 nan 8.370 nan 0.000 0.458 198 T N -2.018 112.506 114.554 -0.050 0.000 2.864 198 T HA 0.573 4.936 4.350 0.022 0.000 0.289 198 T C -0.339 174.270 174.700 -0.151 0.000 1.082 198 T CA -0.902 61.156 62.100 -0.070 0.000 1.009 198 T CB 1.125 69.972 68.868 -0.036 0.000 1.234 198 T HN 0.195 nan 8.240 nan 0.000 0.526 199 T N 1.594 115.977 114.554 -0.285 0.000 2.845 199 T HA 0.443 4.807 4.350 0.022 0.000 0.288 199 T C 0.424 174.882 174.700 -0.402 0.000 0.980 199 T CA -0.546 61.265 62.100 -0.482 0.000 1.071 199 T CB 0.118 68.364 68.868 -1.037 0.000 0.941 199 T HN 0.519 nan 8.240 nan 0.000 0.487 200 I N 3.940 124.349 120.570 -0.269 0.000 2.349 200 I HA 0.026 4.209 4.170 0.022 0.000 0.302 200 I C 1.755 177.810 176.117 -0.104 0.000 1.180 200 I CA -0.208 61.002 61.300 -0.149 0.000 1.405 200 I CB -0.346 37.591 38.000 -0.104 0.000 1.474 200 I HN 0.749 nan 8.210 nan 0.000 0.632 201 T N 4.432 118.970 114.554 -0.026 0.000 2.653 201 T HA -0.252 4.111 4.350 0.022 0.000 0.268 201 T C 1.859 176.601 174.700 0.070 0.000 1.035 201 T CA 1.549 63.750 62.100 0.169 0.000 1.154 201 T CB -0.142 68.933 68.868 0.344 0.000 0.862 201 T HN 0.532 nan 8.240 nan 0.000 0.441 202 L N 1.864 123.045 121.223 -0.071 0.000 2.042 202 L HA -0.109 4.244 4.340 0.022 0.000 0.210 202 L C 1.846 178.728 176.870 0.020 0.000 1.076 202 L CA 1.800 56.578 54.840 -0.103 0.000 0.749 202 L CB -0.786 41.094 42.059 -0.298 0.000 0.893 202 L HN 0.111 nan 8.230 nan 0.000 0.432 203 N N -0.879 117.842 118.700 0.035 0.000 2.216 203 N HA -0.092 4.662 4.740 0.022 0.000 0.183 203 N C 1.873 177.477 175.510 0.156 0.000 1.017 203 N CA 1.486 54.599 53.050 0.106 0.000 0.861 203 N CB -0.489 38.038 38.487 0.066 0.000 0.986 203 N HN 0.270 nan 8.380 nan 0.000 0.428 204 V N 1.522 121.507 119.914 0.119 0.000 2.343 204 V HA -0.152 3.981 4.120 0.022 0.000 0.247 204 V C 2.280 178.491 176.094 0.195 0.000 1.051 204 V CA 1.161 63.568 62.300 0.180 0.000 1.036 204 V CB -0.510 31.441 31.823 0.213 0.000 0.654 204 V HN 0.239 nan 8.190 nan 0.000 0.451 205 L N 0.047 121.344 121.223 0.123 0.000 2.046 205 L HA -0.145 4.209 4.340 0.022 0.000 0.208 205 L C 2.766 179.728 176.870 0.153 0.000 1.077 205 L CA 1.564 56.440 54.840 0.060 0.000 0.747 205 L CB -0.865 41.221 42.059 0.045 0.000 0.896 205 L HN 0.356 nan 8.230 nan 0.000 0.432 206 A N -0.578 122.365 122.820 0.205 0.000 1.908 206 A HA -0.283 4.050 4.320 0.022 0.000 0.218 206 A C 2.019 179.706 177.584 0.171 0.000 1.181 206 A CA 1.745 53.913 52.037 0.218 0.000 0.627 206 A CB -1.056 18.052 19.000 0.180 0.000 0.818 206 A HN 0.645 nan 8.150 nan 0.000 0.445 207 W N 0.476 121.754 121.300 -0.037 0.000 2.388 207 W HA -0.053 4.620 4.660 0.023 0.000 0.294 207 W C 1.692 178.069 176.519 -0.236 0.000 1.212 207 W CA 1.495 58.737 57.345 -0.172 0.000 1.271 207 W CB -0.234 29.192 29.460 -0.058 0.000 1.126 207 W HN 0.244 nan 8.180 nan 0.000 0.535 208 L N -0.813 120.304 121.223 -0.178 0.000 2.093 208 L HA -0.237 4.117 4.340 0.022 0.000 0.208 208 L C 2.213 178.897 176.870 -0.309 0.000 1.085 208 L CA 1.302 55.853 54.840 -0.481 0.000 0.755 208 L CB -0.990 40.761 42.059 -0.514 0.000 0.904 208 L HN 0.005 nan 8.230 nan 0.000 0.435 209 Y N -0.350 119.837 120.300 -0.188 0.000 2.242 209 Y HA -0.214 4.350 4.550 0.022 0.000 0.291 209 Y C 2.651 178.394 175.900 -0.263 0.000 1.137 209 Y CA 0.919 58.922 58.100 -0.162 0.000 1.181 209 Y CB -0.247 38.136 38.460 -0.129 0.000 0.989 209 Y HN 0.146 nan 8.280 nan 0.000 0.527 210 A N 0.189 122.854 122.820 -0.258 0.000 1.877 210 A HA -0.209 4.124 4.320 0.022 0.000 0.216 210 A C 2.400 179.649 177.584 -0.557 0.000 1.186 210 A CA 1.831 53.532 52.037 -0.560 0.000 0.620 210 A CB -1.277 17.060 19.000 -1.105 0.000 0.822 210 A HN 0.424 nan 8.150 nan 0.000 0.443 211 A N -0.677 121.780 122.820 -0.605 0.000 1.940 211 A HA -0.025 4.308 4.320 0.022 0.000 0.219 211 A C 2.221 179.678 177.584 -0.211 0.000 1.176 211 A CA 1.910 53.679 52.037 -0.447 0.000 0.631 211 A CB -0.849 17.854 19.000 -0.496 0.000 0.814 211 A HN 0.414 nan 8.150 nan 0.000 0.446 212 V N 0.423 120.252 119.914 -0.142 0.000 2.379 212 V HA -0.192 3.941 4.120 0.022 0.000 0.245 212 V C 2.390 178.413 176.094 -0.118 0.000 1.044 212 V CA 1.396 63.615 62.300 -0.135 0.000 1.036 212 V CB -0.592 31.171 31.823 -0.099 0.000 0.664 212 V HN 0.508 nan 8.190 nan 0.000 0.453 213 I N 0.777 121.277 120.570 -0.117 0.000 2.248 213 I HA -0.196 3.987 4.170 0.022 0.000 0.248 213 I C 1.334 177.394 176.117 -0.094 0.000 1.107 213 I CA 1.605 62.846 61.300 -0.099 0.000 1.373 213 I CB -0.969 36.959 38.000 -0.119 0.000 1.055 213 I HN 0.421 nan 8.210 nan 0.000 0.418 214 N N 1.397 120.024 118.700 -0.122 0.000 2.455 214 N HA 0.149 4.903 4.740 0.022 0.000 0.258 214 N C 0.500 175.969 175.510 -0.070 0.000 1.158 214 N CA 0.361 53.362 53.050 -0.080 0.000 0.893 214 N CB 0.360 38.801 38.487 -0.075 0.000 1.173 214 N HN 0.356 nan 8.380 nan 0.000 0.503 215 G N 2.041 110.794 108.800 -0.078 0.000 2.274 215 G HA2 -0.238 3.735 3.960 0.022 0.000 0.251 215 G HA3 -0.238 3.735 3.960 0.022 0.000 0.251 215 G C -0.451 174.408 174.900 -0.067 0.000 0.836 215 G CA 0.259 45.315 45.100 -0.073 0.000 1.246 215 G HN 0.451 nan 8.290 nan 0.000 0.355 216 D N 1.336 121.670 120.400 -0.109 0.000 3.198 216 D HA 0.019 4.672 4.640 0.022 0.000 0.237 216 D C 0.955 177.076 176.300 -0.298 0.000 1.468 216 D CA -0.332 53.625 54.000 -0.070 0.000 0.948 216 D CB -0.188 40.616 40.800 0.008 0.000 1.479 216 D HN 0.748 nan 8.370 nan 0.000 0.611 217 R N 1.321 121.547 120.500 -0.457 0.000 2.767 217 R HA 0.221 4.574 4.340 0.022 0.000 0.377 217 R C 1.527 177.290 176.300 -0.895 0.000 1.151 217 R CA -0.831 54.660 56.100 -1.015 0.000 1.046 217 R CB -0.605 29.303 30.300 -0.653 0.000 1.404 217 R HN 0.189 nan 8.270 nan 0.000 0.580 218 W N 0.881 121.850 121.300 -0.553 0.000 2.392 218 W HA -0.164 4.509 4.660 0.022 0.000 0.279 218 W C 0.534 176.912 176.519 -0.234 0.000 1.225 218 W CA 0.362 57.537 57.345 -0.284 0.000 1.233 218 W CB -0.788 28.606 29.460 -0.111 0.000 1.122 218 W HN 0.218 nan 8.180 nan 0.000 0.561 219 F N 0.867 120.240 119.950 -0.961 0.000 2.502 219 F HA 0.291 4.832 4.527 0.022 0.000 0.298 219 F C 1.122 176.685 175.800 -0.394 0.000 1.111 219 F CA -0.553 56.902 58.000 -0.909 0.000 1.445 219 F CB -1.532 36.704 39.000 -1.273 0.000 1.081 219 F HN -0.341 nan 8.300 nan 0.000 0.558 220 L N 2.741 123.657 121.223 -0.512 0.000 2.456 220 L HA 0.118 4.471 4.340 0.022 0.000 0.272 220 L C -0.134 176.650 176.870 -0.143 0.000 1.189 220 L CA -0.120 54.569 54.840 -0.251 0.000 0.846 220 L CB 0.264 42.113 42.059 -0.350 0.000 1.111 220 L HN 0.394 nan 8.230 nan 0.000 0.475 221 N N 0.988 119.636 118.700 -0.087 0.000 3.091 221 N HA 0.560 5.314 4.740 0.022 0.000 0.329 221 N C 0.227 175.609 175.510 -0.214 0.000 1.430 221 N CA -0.634 52.342 53.050 -0.123 0.000 0.755 221 N CB 0.718 39.203 38.487 -0.004 0.000 1.626 221 N HN 0.268 nan 8.380 nan 0.000 0.614 222 R N -0.705 119.527 120.500 -0.446 0.000 2.334 222 R HA 0.376 4.729 4.340 0.022 0.000 0.216 222 R C -0.079 175.975 176.300 -0.409 0.000 0.905 222 R CA 0.105 55.950 56.100 -0.425 0.000 1.064 222 R CB -1.378 28.650 30.300 -0.452 0.000 1.046 222 R HN 0.487 nan 8.270 nan 0.000 0.508 223 F N -1.446 118.498 119.950 -0.010 0.000 2.375 223 F HA 0.649 5.189 4.527 0.022 0.000 0.317 223 F C 1.224 177.022 175.800 -0.004 0.000 1.124 223 F CA -0.383 57.615 58.000 -0.002 0.000 1.050 223 F CB 1.889 40.892 39.000 0.004 0.000 1.314 223 F HN -0.007 nan 8.300 nan 0.000 0.511 224 T N -1.119 113.575 114.554 0.234 0.000 2.696 224 T HA 0.710 5.073 4.350 0.022 0.000 0.291 224 T C -0.888 173.880 174.700 0.113 0.000 1.095 224 T CA -0.272 61.902 62.100 0.123 0.000 1.026 224 T CB 1.653 70.567 68.868 0.077 0.000 1.390 224 T HN 0.714 nan 8.240 nan 0.000 0.513 225 T N 0.555 115.158 114.554 0.081 0.000 2.649 225 T HA 0.670 5.033 4.350 0.022 0.000 0.305 225 T C -1.180 173.563 174.700 0.072 0.000 1.409 225 T CA -0.601 61.550 62.100 0.085 0.000 1.021 225 T CB 1.105 70.049 68.868 0.126 0.000 1.726 225 T HN 0.979 nan 8.240 nan 0.000 0.475 226 T N -1.056 113.552 114.554 0.090 0.000 2.865 226 T HA 0.629 4.992 4.350 0.022 0.000 0.294 226 T C 1.079 175.849 174.700 0.117 0.000 1.119 226 T CA -0.965 61.181 62.100 0.078 0.000 1.007 226 T CB 0.825 69.731 68.868 0.063 0.000 1.225 226 T HN 0.408 nan 8.240 nan 0.000 0.515 227 L N 1.264 122.546 121.223 0.098 0.000 2.127 227 L HA -0.140 4.213 4.340 0.022 0.000 0.211 227 L C 2.813 179.777 176.870 0.156 0.000 1.089 227 L CA 1.701 56.622 54.840 0.135 0.000 0.757 227 L CB -0.738 41.379 42.059 0.096 0.000 0.899 227 L HN 0.774 nan 8.230 nan 0.000 0.434 228 N N -0.227 118.538 118.700 0.108 0.000 2.106 228 N HA -0.248 4.505 4.740 0.022 0.000 0.188 228 N C 1.506 177.069 175.510 0.088 0.000 1.029 228 N CA 1.779 54.881 53.050 0.088 0.000 0.848 228 N CB -0.605 37.917 38.487 0.059 0.000 1.007 228 N HN 0.272 nan 8.380 nan 0.000 0.423 229 D N 0.124 120.578 120.400 0.091 0.000 2.144 229 D HA -0.141 4.512 4.640 0.022 0.000 0.199 229 D C 1.737 178.087 176.300 0.083 0.000 0.984 229 D CA 0.575 54.617 54.000 0.071 0.000 0.834 229 D CB -0.265 40.573 40.800 0.063 0.000 0.955 229 D HN 0.243 nan 8.370 nan 0.000 0.465 230 F N 0.941 120.900 119.950 0.015 0.000 2.113 230 F HA -0.077 4.463 4.527 0.022 0.000 0.297 230 F C 1.918 177.736 175.800 0.030 0.000 1.103 230 F CA 1.163 59.171 58.000 0.012 0.000 1.248 230 F CB -0.377 38.635 39.000 0.020 0.000 0.999 230 F HN -0.090 nan 8.300 nan 0.000 0.475 231 N N 0.853 119.641 118.700 0.146 0.000 2.364 231 N HA -0.161 4.592 4.740 0.022 0.000 0.183 231 N C 2.066 177.557 175.510 -0.032 0.000 1.022 231 N CA 1.031 54.121 53.050 0.067 0.000 0.883 231 N CB -0.478 38.099 38.487 0.150 0.000 0.965 231 N HN 0.388 nan 8.380 nan 0.000 0.438 232 L N 0.045 121.247 121.223 -0.035 0.000 2.056 232 L HA -0.101 4.252 4.340 0.022 0.000 0.207 232 L C 1.977 178.804 176.870 -0.071 0.000 1.078 232 L CA 0.806 55.625 54.840 -0.035 0.000 0.749 232 L CB -0.189 41.859 42.059 -0.019 0.000 0.901 232 L HN -0.018 nan 8.230 nan 0.000 0.433 233 V N -0.209 119.615 119.914 -0.149 0.000 2.427 233 V HA -0.248 3.886 4.120 0.022 0.000 0.248 233 V C 2.690 178.699 176.094 -0.141 0.000 1.051 233 V CA 1.584 63.799 62.300 -0.142 0.000 1.048 233 V CB -0.778 30.864 31.823 -0.301 0.000 0.666 233 V HN 0.482 nan 8.190 nan 0.000 0.456 234 A N -0.251 122.364 122.820 -0.342 0.000 1.908 234 A HA -0.297 4.036 4.320 0.022 0.000 0.218 234 A C 2.282 179.884 177.584 0.029 0.000 1.181 234 A CA 2.426 54.352 52.037 -0.185 0.000 0.627 234 A CB -0.548 18.373 19.000 -0.131 0.000 0.818 234 A HN 0.529 nan 8.150 nan 0.000 0.445 235 M N -1.243 118.358 119.600 0.003 0.000 2.149 235 M HA -0.198 4.295 4.480 0.022 0.000 0.261 235 M C 1.997 178.290 176.300 -0.013 0.000 1.064 235 M CA 2.220 57.529 55.300 0.016 0.000 1.102 235 M CB -0.089 32.512 32.600 0.002 0.000 1.369 235 M HN 0.269 nan 8.290 nan 0.000 0.408 236 K N -0.247 120.124 120.400 -0.048 0.000 2.026 236 K HA -0.123 4.211 4.320 0.022 0.000 0.208 236 K C 0.905 177.299 176.600 -0.344 0.000 1.048 236 K CA 1.711 57.872 56.287 -0.210 0.000 0.929 236 K CB -0.234 32.102 32.500 -0.275 0.000 0.713 236 K HN 0.480 nan 8.250 nan 0.000 0.439 237 Y N 0.225 120.504 120.300 -0.035 0.000 2.532 237 Y HA 0.195 4.758 4.550 0.022 0.000 0.283 237 Y C 0.064 176.064 175.900 0.167 0.000 1.181 237 Y CA -0.366 57.752 58.100 0.030 0.000 1.256 237 Y CB -0.411 38.013 38.460 -0.060 0.000 1.112 237 Y HN 0.133 nan 8.280 nan 0.000 0.521 238 N N 0.035 118.849 118.700 0.190 0.000 2.738 238 N HA -0.273 4.480 4.740 0.022 0.000 0.249 238 N C -1.536 174.111 175.510 0.229 0.000 1.047 238 N CA 0.384 53.531 53.050 0.161 0.000 0.707 238 N CB -1.544 37.002 38.487 0.099 0.000 0.937 238 N HN 0.320 nan 8.380 nan 0.000 0.545 239 Y N 0.301 120.634 120.300 0.055 0.000 2.409 239 Y HA 0.405 4.968 4.550 0.023 0.000 0.339 239 Y C 0.749 176.693 175.900 0.073 0.000 1.033 239 Y CA -0.875 57.264 58.100 0.063 0.000 1.094 239 Y CB 1.034 39.533 38.460 0.064 0.000 1.210 239 Y HN 0.046 nan 8.280 nan 0.000 0.456 240 E N 4.278 124.564 120.200 0.145 0.000 2.413 240 E HA 0.077 4.441 4.350 0.022 0.000 0.263 240 E C -2.381 174.361 176.600 0.236 0.000 1.015 240 E CA -1.417 55.071 56.400 0.145 0.000 0.916 240 E CB 0.302 30.056 29.700 0.090 0.000 0.947 240 E HN 0.337 nan 8.360 nan 0.000 0.440 241 P HA 0.092 nan 4.420 nan 0.000 0.271 241 P C -0.271 177.219 177.300 0.316 0.000 1.218 241 P CA 0.002 63.248 63.100 0.244 0.000 0.780 241 P CB 0.559 32.360 31.700 0.169 0.000 0.901 242 L N 2.351 123.788 121.223 0.355 0.000 2.312 242 L HA 0.395 4.748 4.340 0.022 0.000 0.281 242 L C 0.969 177.979 176.870 0.233 0.000 1.070 242 L CA -0.100 54.958 54.840 0.363 0.000 0.805 242 L CB 1.141 43.338 42.059 0.230 0.000 1.174 242 L HN 0.480 nan 8.230 nan 0.000 0.434 243 T N -1.016 113.626 114.554 0.147 0.000 2.949 243 T HA 0.190 4.553 4.350 0.022 0.000 0.287 243 T C 0.463 175.140 174.700 -0.038 0.000 1.034 243 T CA -0.679 61.388 62.100 -0.055 0.000 1.018 243 T CB 1.924 70.627 68.868 -0.273 0.000 1.135 243 T HN 0.463 nan 8.240 nan 0.000 0.532 244 Q N 0.301 120.082 119.800 -0.032 0.000 2.124 244 Q HA -0.116 4.237 4.340 0.022 0.000 0.202 244 Q C 1.531 177.524 176.000 -0.011 0.000 0.977 244 Q CA 2.025 57.825 55.803 -0.005 0.000 0.850 244 Q CB -0.795 27.942 28.738 -0.002 0.000 0.901 244 Q HN 0.775 nan 8.270 nan 0.000 0.429 245 D N -0.973 119.387 120.400 -0.066 0.000 2.149 245 D HA -0.165 4.488 4.640 0.022 0.000 0.198 245 D C 1.619 177.948 176.300 0.049 0.000 0.990 245 D CA 1.140 55.118 54.000 -0.037 0.000 0.839 245 D CB -0.164 40.585 40.800 -0.085 0.000 0.948 245 D HN 0.438 nan 8.370 nan 0.000 0.460 246 H N -0.173 118.931 119.070 0.056 0.000 2.357 246 H HA -0.007 4.563 4.556 0.022 0.000 0.301 246 H C 2.403 177.747 175.328 0.027 0.000 1.082 246 H CA 0.458 56.539 56.048 0.055 0.000 1.342 246 H CB -0.558 29.239 29.762 0.059 0.000 1.389 246 H HN 0.032 nan 8.280 nan 0.000 0.511 247 V N 1.365 121.362 119.914 0.139 0.000 2.343 247 V HA -0.208 3.926 4.120 0.022 0.000 0.247 247 V C 1.963 178.079 176.094 0.038 0.000 1.051 247 V CA 1.973 64.312 62.300 0.066 0.000 1.036 247 V CB -0.306 31.540 31.823 0.039 0.000 0.654 247 V HN 0.334 nan 8.190 nan 0.000 0.451 248 D N 0.016 120.439 120.400 0.038 0.000 2.144 248 D HA -0.115 4.539 4.640 0.022 0.000 0.199 248 D C 2.040 178.343 176.300 0.004 0.000 0.984 248 D CA 1.250 55.261 54.000 0.018 0.000 0.834 248 D CB -0.206 40.609 40.800 0.025 0.000 0.955 248 D HN 0.399 nan 8.370 nan 0.000 0.465 249 I N 0.402 120.991 120.570 0.032 0.000 2.361 249 I HA -0.202 3.981 4.170 0.022 0.000 0.251 249 I C 1.982 178.031 176.117 -0.112 0.000 1.133 249 I CA 0.679 61.971 61.300 -0.013 0.000 1.413 249 I CB -0.059 37.990 38.000 0.082 0.000 1.073 249 I HN -0.029 nan 8.210 nan 0.000 0.424 250 L N 0.355 121.536 121.223 -0.071 0.000 2.599 250 L HA 0.051 4.404 4.340 0.022 0.000 0.230 250 L C 2.445 179.195 176.870 -0.200 0.000 1.141 250 L CA 0.267 55.024 54.840 -0.138 0.000 0.877 250 L CB -0.747 41.295 42.059 -0.028 0.000 1.009 250 L HN 0.255 nan 8.230 nan 0.000 0.447 251 G N 1.608 110.328 108.800 -0.133 0.000 2.514 251 G HA2 -0.229 3.744 3.960 0.022 0.000 0.217 251 G HA3 -0.229 3.744 3.960 0.022 0.000 0.217 251 G C -0.660 174.137 174.900 -0.172 0.000 1.198 251 G CA 0.755 45.780 45.100 -0.124 0.000 0.780 251 G HN 0.290 nan 8.290 nan 0.000 0.565 252 P HA -0.104 nan 4.420 nan 0.000 0.216 252 P C 1.995 179.153 177.300 -0.237 0.000 1.154 252 P CA 0.676 63.671 63.100 -0.175 0.000 0.865 252 P CB -0.065 31.534 31.700 -0.169 0.000 0.789 253 L N -0.456 120.551 121.223 -0.361 0.000 2.093 253 L HA -0.126 4.227 4.340 0.022 0.000 0.208 253 L C 2.418 178.900 176.870 -0.646 0.000 1.085 253 L CA 2.089 56.601 54.840 -0.545 0.000 0.755 253 L CB -1.602 39.978 42.059 -0.797 0.000 0.904 253 L HN 0.027 nan 8.230 nan 0.000 0.435 254 S N -0.849 114.510 115.700 -0.567 0.000 2.348 254 S HA -0.188 4.295 4.470 0.022 0.000 0.221 254 S C 2.178 176.698 174.600 -0.133 0.000 1.033 254 S CA 0.999 59.029 58.200 -0.283 0.000 1.010 254 S CB -0.965 62.162 63.200 -0.120 0.000 0.891 254 S HN 0.370 nan 8.310 nan 0.000 0.442 255 A N 1.447 124.188 122.820 -0.131 0.000 1.908 255 A HA -0.146 4.187 4.320 0.022 0.000 0.218 255 A C 2.344 179.884 177.584 -0.074 0.000 1.181 255 A CA 1.746 53.733 52.037 -0.082 0.000 0.627 255 A CB -0.858 18.096 19.000 -0.077 0.000 0.818 255 A HN 0.617 nan 8.150 nan 0.000 0.445 256 Q N -0.295 119.446 119.800 -0.100 0.000 2.389 256 Q HA -0.089 4.265 4.340 0.022 0.000 0.204 256 Q C 1.765 177.731 176.000 -0.057 0.000 0.944 256 Q CA 1.787 57.544 55.803 -0.077 0.000 0.908 256 Q CB -0.084 28.601 28.738 -0.088 0.000 1.002 256 Q HN 0.773 nan 8.270 nan 0.000 0.493 257 T N -4.934 109.590 114.554 -0.048 0.000 3.014 257 T HA 0.274 4.637 4.350 0.022 0.000 0.250 257 T C 1.237 175.948 174.700 0.019 0.000 1.060 257 T CA 0.702 62.808 62.100 0.010 0.000 1.040 257 T CB 0.441 69.384 68.868 0.124 0.000 0.971 257 T HN 0.321 nan 8.240 nan 0.000 0.497 258 G N 1.835 110.642 108.800 0.012 0.000 2.136 258 G HA2 -0.145 3.828 3.960 0.022 0.000 0.242 258 G HA3 -0.145 3.828 3.960 0.022 0.000 0.242 258 G C -0.138 174.778 174.900 0.027 0.000 0.989 258 G CA 0.045 45.149 45.100 0.006 0.000 0.682 258 G HN 0.574 nan 8.290 nan 0.000 0.522 259 I N 0.825 121.451 120.570 0.092 0.000 2.410 259 I HA 0.656 4.839 4.170 0.022 0.000 0.286 259 I C 0.842 177.051 176.117 0.153 0.000 1.009 259 I CA -1.225 60.139 61.300 0.107 0.000 1.111 259 I CB 0.749 38.818 38.000 0.116 0.000 1.262 259 I HN 0.335 nan 8.210 nan 0.000 0.443 260 A N 5.553 128.417 122.820 0.074 0.000 2.483 260 A HA 0.307 4.640 4.320 0.022 0.000 0.238 260 A C 1.416 179.063 177.584 0.106 0.000 1.070 260 A CA -0.173 51.904 52.037 0.068 0.000 0.770 260 A CB 0.496 19.514 19.000 0.030 0.000 1.008 260 A HN 0.604 nan 8.150 nan 0.000 0.497 261 V N 2.488 122.467 119.914 0.109 0.000 2.287 261 V HA -0.272 3.861 4.120 0.022 0.000 0.248 261 V C 2.356 178.458 176.094 0.014 0.000 1.053 261 V CA 2.341 64.711 62.300 0.117 0.000 1.027 261 V CB -0.933 30.930 31.823 0.068 0.000 0.646 261 V HN 0.796 nan 8.190 nan 0.000 0.447 262 L N -0.255 120.966 121.223 -0.002 0.000 2.275 262 L HA -0.147 4.206 4.340 0.022 0.000 0.215 262 L C 2.080 178.938 176.870 -0.021 0.000 1.119 262 L CA 1.099 55.922 54.840 -0.028 0.000 0.790 262 L CB -0.652 41.407 42.059 0.000 0.000 0.919 262 L HN 0.364 nan 8.230 nan 0.000 0.443 263 D N -0.463 119.932 120.400 -0.009 0.000 2.194 263 D HA -0.142 4.511 4.640 0.022 0.000 0.204 263 D C 2.026 178.297 176.300 -0.049 0.000 0.964 263 D CA 0.848 54.842 54.000 -0.009 0.000 0.846 263 D CB 0.090 40.884 40.800 -0.010 0.000 0.962 263 D HN 0.118 nan 8.370 nan 0.000 0.490 264 M N -0.053 119.484 119.600 -0.105 0.000 2.200 264 M HA -0.051 4.443 4.480 0.022 0.000 0.265 264 M C 1.732 177.934 176.300 -0.165 0.000 1.066 264 M CA 1.107 56.283 55.300 -0.208 0.000 1.127 264 M CB -0.384 31.950 32.600 -0.443 0.000 1.379 264 M HN 0.008 nan 8.290 nan 0.000 0.420 265 C N -0.043 119.150 119.300 -0.179 0.000 2.422 265 C HA 0.006 4.480 4.460 0.022 0.000 0.279 265 C C 2.831 177.813 174.990 -0.013 0.000 1.305 265 C CA 0.890 59.738 59.018 -0.283 0.000 1.757 265 C CB -1.795 25.646 27.740 -0.498 0.000 1.962 265 C HN 0.690 nan 8.230 nan 0.000 0.499 266 A N 0.293 123.129 122.820 0.027 0.000 1.968 266 A HA 0.175 4.508 4.320 0.022 0.000 0.217 266 A C 2.311 179.955 177.584 0.100 0.000 1.169 266 A CA 1.762 53.863 52.037 0.107 0.000 0.638 266 A CB -0.592 18.488 19.000 0.133 0.000 0.812 266 A HN 0.544 nan 8.150 nan 0.000 0.446 267 A N -0.426 122.423 122.820 0.047 0.000 1.897 267 A HA 0.069 4.402 4.320 0.022 0.000 0.215 267 A C 2.152 179.727 177.584 -0.014 0.000 1.181 267 A CA 1.224 53.283 52.037 0.036 0.000 0.620 267 A CB -0.528 18.498 19.000 0.043 0.000 0.821 267 A HN 0.478 nan 8.150 nan 0.000 0.443 268 L N -0.319 120.888 121.223 -0.025 0.000 2.017 268 L HA -0.203 4.150 4.340 0.022 0.000 0.208 268 L C 2.626 179.484 176.870 -0.020 0.000 1.073 268 L CA 2.220 57.045 54.840 -0.026 0.000 0.745 268 L CB -0.356 41.746 42.059 0.072 0.000 0.894 268 L HN 0.522 nan 8.230 nan 0.000 0.432 269 K N 0.061 120.518 120.400 0.096 0.000 2.044 269 K HA -0.307 4.027 4.320 0.022 0.000 0.210 269 K C 1.952 178.475 176.600 -0.128 0.000 1.049 269 K CA 2.143 58.406 56.287 -0.040 0.000 0.927 269 K CB -0.187 32.351 32.500 0.062 0.000 0.713 269 K HN 0.397 nan 8.250 nan 0.000 0.443 270 E N 0.507 120.678 120.200 -0.048 0.000 2.077 270 E HA -0.166 4.197 4.350 0.022 0.000 0.193 270 E C 2.209 178.772 176.600 -0.063 0.000 0.989 270 E CA 0.876 57.253 56.400 -0.037 0.000 0.800 270 E CB -0.020 29.711 29.700 0.052 0.000 0.746 270 E HN 0.352 nan 8.360 nan 0.000 0.452 271 L N 0.609 121.788 121.223 -0.074 0.000 2.079 271 L HA -0.216 4.138 4.340 0.022 0.000 0.210 271 L C 2.479 179.256 176.870 -0.154 0.000 1.081 271 L CA 0.825 55.625 54.840 -0.067 0.000 0.752 271 L CB -0.282 41.723 42.059 -0.089 0.000 0.896 271 L HN 0.256 nan 8.230 nan 0.000 0.433 272 L N -1.090 119.937 121.223 -0.327 0.000 2.072 272 L HA -0.177 4.177 4.340 0.022 0.000 0.205 272 L C 2.492 178.965 176.870 -0.662 0.000 1.079 272 L CA 1.106 55.566 54.840 -0.634 0.000 0.752 272 L CB -0.431 41.012 42.059 -1.026 0.000 0.906 272 L HN 0.328 nan 8.230 nan 0.000 0.436 273 Q N -0.447 119.100 119.800 -0.421 0.000 2.378 273 Q HA -0.048 4.305 4.340 0.022 0.000 0.205 273 Q C 1.249 177.218 176.000 -0.051 0.000 0.954 273 Q CA 0.743 56.434 55.803 -0.185 0.000 0.901 273 Q CB 0.198 28.867 28.738 -0.115 0.000 0.981 273 Q HN 0.547 nan 8.270 nan 0.000 0.483 274 N N -1.042 117.631 118.700 -0.044 0.000 2.529 274 N HA 0.164 4.918 4.740 0.022 0.000 0.231 274 N C 0.587 176.122 175.510 0.042 0.000 1.072 274 N CA 1.192 54.255 53.050 0.020 0.000 0.854 274 N CB 1.554 40.069 38.487 0.048 0.000 1.465 274 N HN 0.198 nan 8.380 nan 0.000 0.452 275 G N 0.861 109.686 108.800 0.043 0.000 2.434 275 G HA2 -0.146 3.827 3.960 0.022 0.000 0.671 275 G HA3 -0.146 3.827 3.960 0.022 0.000 0.671 275 G C 0.019 175.014 174.900 0.158 0.000 1.280 275 G CA -0.130 45.017 45.100 0.078 0.000 0.975 275 G HN 0.037 nan 8.290 nan 0.000 0.510 276 M N 0.068 119.777 119.600 0.182 0.000 2.465 276 M HA 0.180 4.674 4.480 0.022 0.000 0.249 276 M C 0.944 177.307 176.300 0.105 0.000 1.130 276 M CA 0.350 55.820 55.300 0.283 0.000 1.067 276 M CB -0.131 32.653 32.600 0.308 0.000 1.394 276 M HN 0.626 nan 8.290 nan 0.000 0.483 277 N N 1.832 120.571 118.700 0.064 0.000 2.667 277 N HA -0.181 4.573 4.740 0.022 0.000 0.263 277 N C 0.749 176.232 175.510 -0.045 0.000 1.038 277 N CA 0.870 53.923 53.050 0.006 0.000 0.749 277 N CB -1.536 36.948 38.487 -0.005 0.000 0.892 277 N HN 0.677 nan 8.380 nan 0.000 0.546 278 G N -0.961 107.829 108.800 -0.018 0.000 2.480 278 G HA2 -0.455 3.518 3.960 0.022 0.000 0.246 278 G HA3 -0.455 3.518 3.960 0.022 0.000 0.246 278 G C 0.420 175.272 174.900 -0.080 0.000 1.073 278 G CA 0.782 45.859 45.100 -0.037 0.000 0.643 278 G HN 0.651 nan 8.290 nan 0.000 0.525 279 R N 1.554 121.940 120.500 -0.190 0.000 2.698 279 R HA 0.449 4.802 4.340 0.022 0.000 0.266 279 R C 0.800 177.043 176.300 -0.096 0.000 1.026 279 R CA 1.047 56.919 56.100 -0.381 0.000 1.102 279 R CB 0.227 29.892 30.300 -1.057 0.000 0.978 279 R HN 0.531 nan 8.270 nan 0.000 0.436 280 T N -1.169 113.377 114.554 -0.014 0.000 2.930 280 T HA 0.685 5.048 4.350 0.022 0.000 0.290 280 T C 0.007 174.984 174.700 0.461 0.000 1.052 280 T CA -0.915 61.322 62.100 0.228 0.000 1.017 280 T CB 1.334 70.290 68.868 0.147 0.000 1.137 280 T HN 0.388 nan 8.240 nan 0.000 0.511 281 I N 1.871 122.688 120.570 0.411 0.000 2.468 281 I HA 0.324 4.508 4.170 0.022 0.000 0.285 281 I C -0.109 176.095 176.117 0.145 0.000 1.039 281 I CA -1.081 60.387 61.300 0.279 0.000 1.074 281 I CB 1.623 39.652 38.000 0.048 0.000 1.228 281 I HN 0.744 nan 8.210 nan 0.000 0.436 282 L N 6.580 127.837 121.223 0.057 0.000 3.660 282 L HA -0.258 4.095 4.340 0.022 0.000 0.440 282 L C 1.220 178.220 176.870 0.217 0.000 1.262 282 L CA 0.763 55.651 54.840 0.080 0.000 0.837 282 L CB -1.526 40.512 42.059 -0.034 0.000 1.689 282 L HN 1.166 nan 8.230 nan 0.000 0.890 283 G N -0.428 108.481 108.800 0.182 0.000 2.233 283 G HA2 -0.339 3.634 3.960 0.022 0.000 0.270 283 G HA3 -0.339 3.634 3.960 0.022 0.000 0.270 283 G C 0.260 175.285 174.900 0.208 0.000 1.011 283 G CA 0.840 46.042 45.100 0.169 0.000 0.762 283 G HN 0.697 nan 8.290 nan 0.000 0.511 284 S N -1.492 114.382 115.700 0.289 0.000 2.532 284 S HA 0.735 5.218 4.470 0.022 0.000 0.301 284 S C 1.228 175.992 174.600 0.273 0.000 1.083 284 S CA 0.709 59.091 58.200 0.303 0.000 1.025 284 S CB 1.633 65.112 63.200 0.465 0.000 1.056 284 S HN 0.981 nan 8.310 nan 0.000 0.494 285 T N 1.192 115.860 114.554 0.190 0.000 3.054 285 T HA 0.377 4.740 4.350 0.022 0.000 0.255 285 T C 0.127 174.917 174.700 0.150 0.000 1.035 285 T CA -0.055 62.143 62.100 0.163 0.000 0.941 285 T CB -0.183 68.749 68.868 0.107 0.000 1.026 285 T HN 0.408 nan 8.240 nan 0.000 0.533 286 I N 0.786 121.432 120.570 0.126 0.000 2.934 286 I HA 0.499 4.682 4.170 0.022 0.000 0.306 286 I C -1.362 174.751 176.117 -0.007 0.000 1.110 286 I CA -2.022 59.318 61.300 0.066 0.000 1.019 286 I CB 2.115 40.124 38.000 0.015 0.000 1.227 286 I HN 0.088 nan 8.210 nan 0.000 0.434 287 L N 4.675 125.889 121.223 -0.015 0.000 2.385 287 L HA 0.279 4.633 4.340 0.022 0.000 0.281 287 L C -0.009 176.602 176.870 -0.431 0.000 1.106 287 L CA -0.225 54.537 54.840 -0.130 0.000 0.856 287 L CB 0.032 42.152 42.059 0.101 0.000 1.186 287 L HN 0.559 nan 8.230 nan 0.000 0.453 288 E N 3.263 122.785 120.200 -1.130 0.000 2.324 288 E HA -0.005 4.358 4.350 0.022 0.000 0.271 288 E C 0.033 176.322 176.600 -0.518 0.000 1.028 288 E CA -0.151 55.680 56.400 -0.949 0.000 0.890 288 E CB 0.752 29.525 29.700 -1.545 0.000 1.004 288 E HN 0.543 nan 8.360 nan 0.000 0.431 289 D N 2.914 123.144 120.400 -0.283 0.000 2.535 289 D HA 0.022 4.676 4.640 0.022 0.000 0.229 289 D C -0.135 176.094 176.300 -0.118 0.000 1.238 289 D CA -0.058 53.851 54.000 -0.151 0.000 0.824 289 D CB 0.066 40.762 40.800 -0.173 0.000 1.045 289 D HN 0.518 nan 8.370 nan 0.000 0.500 290 E N -0.114 119.988 120.200 -0.163 0.000 2.496 290 E HA 0.186 4.550 4.350 0.022 0.000 0.200 290 E C -0.769 175.627 176.600 -0.340 0.000 1.016 290 E CA -0.265 55.979 56.400 -0.260 0.000 0.962 290 E CB 0.325 29.804 29.700 -0.368 0.000 1.071 290 E HN 0.186 nan 8.360 nan 0.000 0.457 291 F N 0.909 120.866 119.950 0.012 0.000 2.477 291 F HA 0.169 4.710 4.527 0.023 0.000 0.335 291 F C 0.860 176.738 175.800 0.129 0.000 1.130 291 F CA -0.965 57.106 58.000 0.118 0.000 0.948 291 F CB 1.580 40.750 39.000 0.283 0.000 1.154 291 F HN -0.193 nan 8.300 nan 0.000 0.439 292 T N 0.326 115.062 114.554 0.305 0.000 2.874 292 T HA 0.309 4.672 4.350 0.022 0.000 0.281 292 T C -2.113 172.767 174.700 0.300 0.000 0.994 292 T CA -1.962 60.315 62.100 0.295 0.000 1.015 292 T CB 1.642 70.721 68.868 0.352 0.000 1.028 292 T HN 0.228 nan 8.240 nan 0.000 0.523 293 P HA 0.006 nan 4.420 nan 0.000 0.218 293 P C 0.958 178.216 177.300 -0.070 0.000 1.148 293 P CA 0.964 64.055 63.100 -0.015 0.000 0.822 293 P CB -0.165 31.410 31.700 -0.208 0.000 0.784 294 F N -0.292 119.720 119.950 0.102 0.000 2.186 294 F HA -0.118 4.422 4.527 0.023 0.000 0.299 294 F C 2.024 177.900 175.800 0.127 0.000 1.090 294 F CA 1.218 59.280 58.000 0.103 0.000 1.307 294 F CB -1.291 37.775 39.000 0.109 0.000 1.019 294 F HN -0.088 nan 8.300 nan 0.000 0.489 295 D N 0.261 120.874 120.400 0.355 0.000 2.117 295 D HA -0.120 4.533 4.640 0.022 0.000 0.198 295 D C 2.568 179.047 176.300 0.299 0.000 0.982 295 D CA 1.177 55.354 54.000 0.295 0.000 0.828 295 D CB -0.608 40.397 40.800 0.341 0.000 0.967 295 D HN 0.107 nan 8.370 nan 0.000 0.464 296 V N 0.817 120.903 119.914 0.286 0.000 2.295 296 V HA -0.197 3.937 4.120 0.022 0.000 0.246 296 V C 2.696 178.867 176.094 0.127 0.000 1.049 296 V CA 1.041 63.471 62.300 0.218 0.000 1.024 296 V CB -0.481 31.390 31.823 0.080 0.000 0.648 296 V HN 0.048 nan 8.190 nan 0.000 0.447 297 V N 0.059 120.012 119.914 0.065 0.000 2.343 297 V HA -0.272 3.861 4.120 0.022 0.000 0.247 297 V C 2.572 178.709 176.094 0.072 0.000 1.051 297 V CA 2.460 64.776 62.300 0.027 0.000 1.036 297 V CB -0.769 31.039 31.823 -0.025 0.000 0.654 297 V HN 0.523 nan 8.190 nan 0.000 0.451 298 R N -0.041 120.528 120.500 0.116 0.000 2.075 298 R HA -0.207 4.146 4.340 0.022 0.000 0.232 298 R C 2.336 178.692 176.300 0.094 0.000 1.126 298 R CA 1.924 58.093 56.100 0.115 0.000 0.963 298 R CB -0.214 30.172 30.300 0.144 0.000 0.858 298 R HN 0.598 nan 8.270 nan 0.000 0.435 299 Q N -0.841 119.031 119.800 0.120 0.000 2.378 299 Q HA -0.068 4.286 4.340 0.022 0.000 0.205 299 Q C 1.256 177.331 176.000 0.125 0.000 0.954 299 Q CA 1.155 57.024 55.803 0.110 0.000 0.901 299 Q CB 0.247 29.073 28.738 0.147 0.000 0.981 299 Q HN 0.445 nan 8.270 nan 0.000 0.483 300 C N -0.586 118.784 119.300 0.117 0.000 2.611 300 C HA 0.131 4.605 4.460 0.022 0.000 0.282 300 C C 2.583 177.600 174.990 0.046 0.000 1.321 300 C CA 0.560 59.626 59.018 0.080 0.000 1.747 300 C CB -0.218 27.549 27.740 0.045 0.000 2.124 300 C HN 0.670 nan 8.230 nan 0.000 0.531 301 S N -0.279 115.448 115.700 0.045 0.000 2.492 301 S HA 0.472 4.955 4.470 0.022 0.000 0.218 301 S C 0.707 175.330 174.600 0.038 0.000 1.016 301 S CA 0.621 58.841 58.200 0.034 0.000 0.916 301 S CB 0.312 63.531 63.200 0.031 0.000 0.791 301 S HN 0.673 nan 8.310 nan 0.000 0.513 302 G N 0.000 108.827 108.800 0.046 0.000 5.446 302 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 302 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 302 G CA 0.000 nan 45.100 nan 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925