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 1gv1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKITVIGAGN VGATTAFRIA DKKLARELVL LDVVEGIPQG KGLDMYETGP DATA SEQUENCE VGLFDTKITG SNDYADTADS DIVIITAGLP RKPGMTREDL LMKNAGIVKE DATA SEQUENCE VTDNIMKHSK NPIIIVVSNP LDIMTHVAWV RSGLPKERVI GMAGVLDAAR DATA SEQUENCE FRSFIAMELG VSMQDINACV LGGHGDAMVP VVKYTTVAGI PISDLLPAET DATA SEQUENCE IDKLVERTRN GGAEIVEHLK QGSAFYAPAS SVVEMVESIV LDRKRVLPCA DATA SEQUENCE VGLEGQYGID KTFVGVPVKL GRNGVEQIYE INLDQADLDL LQKSAKIVDE DATA SEQUENCE NCKML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 4.413 124.817 120.400 0.008 0.000 2.156 2 K HA 0.844 5.163 4.320 -0.000 0.000 0.271 2 K C -1.345 175.259 176.600 0.005 0.000 0.995 2 K CA -0.470 55.820 56.287 0.006 0.000 0.890 2 K CB 0.990 33.495 32.500 0.008 0.000 1.073 2 K HN 0.814 nan 8.250 nan 0.000 0.454 3 I N 2.620 123.190 120.570 -0.000 0.000 2.569 3 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 3 I C -0.697 175.417 176.117 -0.005 0.000 1.088 3 I CA -0.782 60.518 61.300 -0.000 0.000 1.047 3 I CB 2.512 40.508 38.000 -0.005 0.000 1.237 3 I HN 0.565 nan 8.210 nan 0.000 0.421 4 T N 5.006 119.560 114.554 -0.000 0.000 2.856 4 T HA 0.578 4.928 4.350 -0.000 0.000 0.283 4 T C -0.546 174.150 174.700 -0.007 0.000 1.008 4 T CA -0.528 61.566 62.100 -0.011 0.000 0.997 4 T CB 2.257 71.119 68.868 -0.010 0.000 0.992 4 T HN 0.197 nan 8.240 nan 0.000 0.454 5 V N 4.647 124.548 119.914 -0.022 0.000 2.409 5 V HA 0.385 4.505 4.120 -0.000 0.000 0.290 5 V C -0.445 175.627 176.094 -0.036 0.000 1.017 5 V CA -0.946 61.344 62.300 -0.017 0.000 0.841 5 V CB 1.360 33.175 31.823 -0.013 0.000 1.003 5 V HN 0.743 nan 8.190 nan 0.000 0.426 6 I N 3.998 124.554 120.570 -0.022 0.000 2.371 6 I HA 0.652 4.822 4.170 -0.000 0.000 0.290 6 I C 0.860 176.963 176.117 -0.024 0.000 1.028 6 I CA 0.321 61.600 61.300 -0.035 0.000 1.345 6 I CB 0.472 38.479 38.000 0.011 0.000 1.407 6 I HN 0.888 nan 8.210 nan 0.000 0.501 7 G N 4.717 113.493 108.800 -0.040 0.000 3.434 7 G HA2 0.145 4.105 3.960 -0.000 0.000 0.686 7 G HA3 0.145 4.105 3.960 -0.000 0.000 0.686 7 G C -0.184 174.689 174.900 -0.045 0.000 1.099 7 G CA -0.332 44.749 45.100 -0.033 0.000 0.931 7 G HN 1.020 nan 8.290 nan 0.000 0.520 8 A N 1.897 124.685 122.820 -0.053 0.000 2.842 8 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 8 A C 1.517 179.050 177.584 -0.085 0.000 1.293 8 A CA 1.166 53.165 52.037 -0.064 0.000 0.959 8 A CB -0.207 18.758 19.000 -0.058 0.000 1.119 8 A HN 2.044 nan 8.150 nan 0.000 0.564 9 G N -0.082 108.664 108.800 -0.091 0.000 2.580 9 G HA2 0.096 4.056 3.960 -0.000 0.000 0.225 9 G HA3 0.096 4.056 3.960 -0.000 0.000 0.225 9 G C 0.746 175.519 174.900 -0.211 0.000 1.521 9 G CA -0.089 44.936 45.100 -0.125 0.000 1.068 9 G HN 0.342 nan 8.290 nan 0.000 0.564 10 N N -0.824 117.685 118.700 -0.317 0.000 2.376 10 N HA -0.077 4.663 4.740 -0.000 0.000 0.177 10 N C 2.268 177.488 175.510 -0.483 0.000 1.024 10 N CA 0.609 53.279 53.050 -0.632 0.000 0.893 10 N CB 0.147 37.890 38.487 -1.240 0.000 0.980 10 N HN 0.149 nan 8.380 nan 0.000 0.439 11 V N 0.555 120.344 119.914 -0.208 0.000 2.591 11 V HA -0.002 4.118 4.120 -0.000 0.000 0.249 11 V C 2.443 178.507 176.094 -0.050 0.000 1.053 11 V CA 1.697 63.961 62.300 -0.060 0.000 1.068 11 V CB -0.888 30.947 31.823 0.019 0.000 0.689 11 V HN 0.249 nan 8.190 nan 0.000 0.462 12 G N 0.042 108.802 108.800 -0.066 0.000 2.414 12 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 12 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 12 G C 1.802 176.679 174.900 -0.038 0.000 1.188 12 G CA 1.010 46.086 45.100 -0.041 0.000 0.783 12 G HN 0.553 nan 8.290 nan 0.000 0.537 13 A N 0.429 123.204 122.820 -0.075 0.000 1.873 13 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 13 A C 2.505 180.089 177.584 -0.000 0.000 1.193 13 A CA 2.675 54.681 52.037 -0.052 0.000 0.629 13 A CB -1.230 17.703 19.000 -0.112 0.000 0.826 13 A HN 0.300 nan 8.150 nan 0.000 0.447 14 T N -0.126 114.400 114.554 -0.047 0.000 2.849 14 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 14 T C 1.865 176.637 174.700 0.121 0.000 1.066 14 T CA 1.932 64.060 62.100 0.046 0.000 1.130 14 T CB -0.454 68.414 68.868 -0.001 0.000 0.864 14 T HN 0.641 nan 8.240 nan 0.000 0.481 15 T N 1.513 116.108 114.554 0.068 0.000 2.894 15 T HA 0.191 4.541 4.350 -0.000 0.000 0.258 15 T C 2.480 177.209 174.700 0.048 0.000 1.043 15 T CA 0.769 62.906 62.100 0.061 0.000 1.141 15 T CB -0.426 68.465 68.868 0.038 0.000 0.873 15 T HN 0.397 nan 8.240 nan 0.000 0.449 16 A N 1.406 124.255 122.820 0.049 0.000 1.883 16 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 16 A C 2.006 179.615 177.584 0.041 0.000 1.186 16 A CA 1.381 53.438 52.037 0.033 0.000 0.624 16 A CB -1.024 18.000 19.000 0.039 0.000 0.822 16 A HN 0.438 nan 8.150 nan 0.000 0.444 17 F N 0.398 120.320 119.950 -0.046 0.000 2.102 17 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 17 F C 2.328 178.072 175.800 -0.092 0.000 1.105 17 F CA 2.000 59.967 58.000 -0.056 0.000 1.239 17 F CB -0.279 38.721 39.000 0.000 0.000 0.991 17 F HN 0.187 nan 8.300 nan 0.000 0.474 18 R N 0.451 120.946 120.500 -0.009 0.000 2.237 18 R HA -0.116 4.224 4.340 -0.000 0.000 0.219 18 R C 2.350 178.546 176.300 -0.174 0.000 1.080 18 R CA 1.247 57.288 56.100 -0.098 0.000 0.995 18 R CB -0.486 29.849 30.300 0.058 0.000 0.875 18 R HN 0.578 nan 8.270 nan 0.000 0.462 19 I N -0.405 120.065 120.570 -0.167 0.000 2.480 19 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 19 I C 1.867 177.819 176.117 -0.275 0.000 1.124 19 I CA 1.087 62.291 61.300 -0.160 0.000 1.444 19 I CB -0.166 37.776 38.000 -0.098 0.000 1.098 19 I HN 0.213 nan 8.210 nan 0.000 0.428 20 A N 0.628 123.187 122.820 -0.436 0.000 1.832 20 A HA -0.300 4.020 4.320 -0.000 0.000 0.214 20 A C 1.973 178.983 177.584 -0.956 0.000 1.200 20 A CA 2.123 53.719 52.037 -0.736 0.000 0.610 20 A CB -1.126 17.288 19.000 -0.977 0.000 0.842 20 A HN 0.526 nan 8.150 nan 0.000 0.444 21 D N -0.900 118.875 120.400 -1.042 0.000 2.315 21 D HA -0.128 4.512 4.640 -0.000 0.000 0.211 21 D C 1.686 177.822 176.300 -0.273 0.000 0.977 21 D CA 1.291 54.916 54.000 -0.625 0.000 0.894 21 D CB -0.057 40.369 40.800 -0.623 0.000 0.910 21 D HN 0.459 nan 8.370 nan 0.000 0.490 22 K N -0.227 120.016 120.400 -0.262 0.000 2.358 22 K HA 0.089 4.409 4.320 -0.000 0.000 0.197 22 K C -0.202 176.336 176.600 -0.103 0.000 1.025 22 K CA -0.025 56.183 56.287 -0.131 0.000 1.104 22 K CB 0.368 32.806 32.500 -0.103 0.000 0.855 22 K HN -0.010 nan 8.250 nan 0.000 0.531 23 K N 0.579 120.892 120.400 -0.145 0.000 3.244 23 K HA -0.175 4.145 4.320 -0.000 0.000 0.270 23 K C 0.293 176.857 176.600 -0.060 0.000 1.016 23 K CA 0.121 56.357 56.287 -0.084 0.000 0.754 23 K CB -1.619 30.869 32.500 -0.019 0.000 1.326 23 K HN 0.209 nan 8.250 nan 0.000 0.465 24 L N -0.700 120.476 121.223 -0.078 0.000 2.585 24 L HA 0.253 4.593 4.340 -0.000 0.000 0.226 24 L C 0.805 177.653 176.870 -0.037 0.000 1.113 24 L CA 0.263 55.074 54.840 -0.048 0.000 0.876 24 L CB 0.451 42.481 42.059 -0.047 0.000 1.072 24 L HN 0.465 nan 8.230 nan 0.000 0.468 25 A N -0.828 121.965 122.820 -0.046 0.000 2.566 25 A HA 0.622 4.942 4.320 -0.000 0.000 0.292 25 A C 0.217 177.794 177.584 -0.012 0.000 1.112 25 A CA -0.590 51.431 52.037 -0.026 0.000 0.707 25 A CB 1.394 20.375 19.000 -0.031 0.000 1.302 25 A HN 0.046 nan 8.150 nan 0.000 0.409 26 R N -0.268 120.235 120.500 0.005 0.000 2.167 26 R HA 0.220 4.560 4.340 -0.000 0.000 0.201 26 R C 0.276 176.594 176.300 0.030 0.000 1.024 26 R CA 0.590 56.704 56.100 0.024 0.000 1.053 26 R CB 0.420 30.734 30.300 0.023 0.000 0.987 26 R HN 0.782 nan 8.270 nan 0.000 0.493 27 E N 0.500 120.708 120.200 0.015 0.000 2.244 27 E HA 0.440 4.790 4.350 -0.000 0.000 0.266 27 E C -1.788 174.813 176.600 0.000 0.000 0.914 27 E CA -0.817 55.590 56.400 0.011 0.000 0.794 27 E CB 1.741 31.444 29.700 0.005 0.000 1.210 27 E HN -0.187 nan 8.360 nan 0.000 0.414 28 L N 3.379 124.601 121.223 -0.001 0.000 2.614 28 L HA 0.346 4.686 4.340 -0.000 0.000 0.264 28 L C -1.893 174.970 176.870 -0.013 0.000 0.940 28 L CA -0.521 54.313 54.840 -0.009 0.000 0.903 28 L CB 1.749 43.801 42.059 -0.012 0.000 1.306 28 L HN 0.322 nan 8.230 nan 0.000 0.410 29 V N 4.820 124.719 119.914 -0.025 0.000 2.581 29 V HA 0.604 4.724 4.120 -0.000 0.000 0.303 29 V C -0.751 175.315 176.094 -0.046 0.000 1.041 29 V CA -0.679 61.596 62.300 -0.041 0.000 0.907 29 V CB 1.824 33.611 31.823 -0.059 0.000 0.994 29 V HN 0.617 nan 8.190 nan 0.000 0.442 30 L N 5.151 126.342 121.223 -0.053 0.000 2.345 30 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 30 L C -0.865 175.951 176.870 -0.090 0.000 0.999 30 L CA -0.155 54.651 54.840 -0.056 0.000 0.849 30 L CB 1.194 43.234 42.059 -0.031 0.000 1.220 30 L HN 0.644 nan 8.230 nan 0.000 0.422 31 L N 4.678 125.826 121.223 -0.125 0.000 2.334 31 L HA 0.728 5.068 4.340 -0.000 0.000 0.275 31 L C -1.011 175.770 176.870 -0.148 0.000 1.036 31 L CA 0.311 55.038 54.840 -0.188 0.000 0.807 31 L CB 1.381 43.241 42.059 -0.333 0.000 1.231 31 L HN 0.688 nan 8.230 nan 0.000 0.438 32 D N 2.324 122.641 120.400 -0.140 0.000 2.633 32 D HA 0.073 4.713 4.640 -0.000 0.000 0.198 32 D C 0.546 176.808 176.300 -0.063 0.000 1.273 32 D CA -0.334 53.615 54.000 -0.085 0.000 0.830 32 D CB 1.857 42.620 40.800 -0.062 0.000 1.771 32 D HN 0.332 nan 8.370 nan 0.000 0.547 33 V N 2.048 121.944 119.914 -0.030 0.000 2.527 33 V HA -0.155 3.965 4.120 -0.000 0.000 0.255 33 V C 1.498 177.590 176.094 -0.004 0.000 1.081 33 V CA 1.298 63.598 62.300 0.000 0.000 1.092 33 V CB -0.336 31.506 31.823 0.031 0.000 0.673 33 V HN 0.477 nan 8.190 nan 0.000 0.470 34 V N 1.340 121.247 119.914 -0.012 0.000 2.461 34 V HA 0.207 4.327 4.120 -0.000 0.000 0.275 34 V C 0.417 176.501 176.094 -0.017 0.000 1.047 34 V CA -0.595 61.699 62.300 -0.011 0.000 0.955 34 V CB 1.069 32.885 31.823 -0.012 0.000 0.988 34 V HN 0.554 nan 8.190 nan 0.000 0.471 35 E N 5.882 126.074 120.200 -0.013 0.000 2.159 35 E HA 0.461 4.811 4.350 -0.000 0.000 0.272 35 E C 0.880 177.471 176.600 -0.015 0.000 1.138 35 E CA 0.634 57.025 56.400 -0.015 0.000 0.915 35 E CB 0.759 30.453 29.700 -0.010 0.000 1.028 35 E HN 1.067 nan 8.360 nan 0.000 0.423 36 G N 3.061 111.849 108.800 -0.019 0.000 3.898 36 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.196 36 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.196 36 G C 0.898 175.786 174.900 -0.020 0.000 1.322 36 G CA -0.283 44.807 45.100 -0.017 0.000 0.942 36 G HN 0.463 nan 8.290 nan 0.000 0.400 37 I N 2.796 123.351 120.570 -0.024 0.000 2.163 37 I HA -0.010 4.160 4.170 -0.000 0.000 0.240 37 I C 0.263 176.362 176.117 -0.031 0.000 1.081 37 I CA 1.657 62.940 61.300 -0.029 0.000 1.353 37 I CB -0.748 37.231 38.000 -0.035 0.000 1.054 37 I HN 0.214 nan 8.210 nan 0.000 0.407 38 P HA -0.155 nan 4.420 nan 0.000 0.222 38 P C 1.203 178.486 177.300 -0.027 0.000 1.147 38 P CA 1.412 64.490 63.100 -0.038 0.000 0.790 38 P CB 0.092 31.761 31.700 -0.052 0.000 0.780 39 Q N 0.492 120.277 119.800 -0.024 0.000 1.941 39 Q HA -0.002 4.338 4.340 -0.000 0.000 0.201 39 Q C 2.693 178.691 176.000 -0.004 0.000 0.982 39 Q CA 2.173 57.966 55.803 -0.017 0.000 0.839 39 Q CB -1.799 26.929 28.738 -0.017 0.000 0.904 39 Q HN 0.226 nan 8.270 nan 0.000 0.427 40 G N 0.829 109.626 108.800 -0.005 0.000 2.469 40 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 40 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 40 G C 1.266 176.172 174.900 0.009 0.000 1.136 40 G CA 1.125 46.227 45.100 0.002 0.000 0.759 40 G HN 0.236 nan 8.290 nan 0.000 0.562 41 K N -0.024 120.376 120.400 0.000 0.000 2.076 41 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 41 K C 2.818 179.443 176.600 0.041 0.000 1.051 41 K CA 0.688 56.977 56.287 0.003 0.000 0.949 41 K CB -0.299 32.188 32.500 -0.022 0.000 0.726 41 K HN 0.257 nan 8.250 nan 0.000 0.443 42 G N 1.865 110.691 108.800 0.042 0.000 2.421 42 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 42 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 42 G C 1.476 176.454 174.900 0.129 0.000 1.171 42 G CA 0.364 45.510 45.100 0.077 0.000 0.775 42 G HN 0.129 nan 8.290 nan 0.000 0.543 43 L N 0.311 121.592 121.223 0.096 0.000 2.042 43 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 43 L C 2.573 179.544 176.870 0.168 0.000 1.076 43 L CA 2.096 57.015 54.840 0.130 0.000 0.749 43 L CB -0.274 41.829 42.059 0.073 0.000 0.893 43 L HN 0.275 nan 8.230 nan 0.000 0.432 44 D N -0.590 119.878 120.400 0.113 0.000 2.178 44 D HA -0.236 4.404 4.640 -0.000 0.000 0.201 44 D C 2.209 178.599 176.300 0.150 0.000 0.980 44 D CA 1.417 55.474 54.000 0.096 0.000 0.842 44 D CB 0.072 40.897 40.800 0.041 0.000 0.948 44 D HN 0.277 nan 8.370 nan 0.000 0.472 45 M N -1.211 118.517 119.600 0.214 0.000 2.200 45 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 45 M C 1.728 178.278 176.300 0.417 0.000 1.066 45 M CA 0.778 56.301 55.300 0.371 0.000 1.127 45 M CB -0.203 32.637 32.600 0.399 0.000 1.379 45 M HN 0.114 nan 8.290 nan 0.000 0.420 46 Y N 1.655 122.089 120.300 0.223 0.000 2.200 46 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 46 Y C 1.601 177.561 175.900 0.102 0.000 1.137 46 Y CA 1.604 59.818 58.100 0.190 0.000 1.163 46 Y CB -0.178 38.351 38.460 0.115 0.000 0.988 46 Y HN 0.222 nan 8.280 nan 0.000 0.518 47 E N -0.831 119.400 120.200 0.052 0.000 2.520 47 E HA -0.082 4.268 4.350 -0.000 0.000 0.201 47 E C 0.999 177.552 176.600 -0.079 0.000 1.122 47 E CA 0.891 57.262 56.400 -0.048 0.000 0.896 47 E CB -0.118 29.610 29.700 0.046 0.000 0.891 47 E HN 0.430 nan 8.360 nan 0.000 0.533 48 T N -1.040 113.478 114.554 -0.060 0.000 3.001 48 T HA 0.053 4.403 4.350 -0.000 0.000 0.251 48 T C 1.794 176.287 174.700 -0.345 0.000 1.040 48 T CA 0.328 62.422 62.100 -0.010 0.000 0.985 48 T CB 0.557 69.631 68.868 0.344 0.000 1.011 48 T HN 0.332 nan 8.240 nan 0.000 0.509 49 G N 2.972 111.323 108.800 -0.749 0.000 2.442 49 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 49 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 49 G C -0.755 173.702 174.900 -0.738 0.000 1.141 49 G CA 0.582 44.858 45.100 -1.373 0.000 0.763 49 G HN 0.398 nan 8.290 nan 0.000 0.554 50 P HA -0.017 nan 4.420 nan 0.000 0.218 50 P C 1.845 179.020 177.300 -0.208 0.000 1.148 50 P CA 0.679 63.617 63.100 -0.270 0.000 0.822 50 P CB 0.053 31.638 31.700 -0.191 0.000 0.784 51 V N -1.206 118.591 119.914 -0.196 0.000 2.992 51 V HA 0.084 4.204 4.120 -0.000 0.000 0.250 51 V C 2.274 178.320 176.094 -0.081 0.000 1.090 51 V CA 1.961 64.199 62.300 -0.102 0.000 1.101 51 V CB -1.176 30.622 31.823 -0.042 0.000 0.743 51 V HN 0.136 nan 8.190 nan 0.000 0.468 52 G N -0.834 107.875 108.800 -0.153 0.000 2.838 52 G HA2 0.149 4.108 3.960 -0.000 0.000 0.210 52 G HA3 0.149 4.108 3.960 -0.000 0.000 0.210 52 G C 0.775 175.663 174.900 -0.020 0.000 1.153 52 G CA -0.055 45.039 45.100 -0.009 0.000 0.778 52 G HN 0.413 nan 8.290 nan 0.000 0.539 53 L N -0.494 120.619 121.223 -0.183 0.000 3.487 53 L HA -0.136 4.204 4.340 -0.000 0.000 0.450 53 L C -0.472 176.383 176.870 -0.024 0.000 1.290 53 L CA -0.144 54.630 54.840 -0.110 0.000 0.874 53 L CB -2.407 39.635 42.059 -0.027 0.000 1.804 53 L HN 0.419 nan 8.230 nan 0.000 0.831 54 F N -2.027 117.883 119.950 -0.066 0.000 2.576 54 F HA 0.771 5.298 4.527 0.000 0.000 0.313 54 F C -0.165 175.604 175.800 -0.052 0.000 1.078 54 F CA -1.279 56.685 58.000 -0.059 0.000 0.921 54 F CB 1.169 40.122 39.000 -0.078 0.000 1.232 54 F HN -0.101 nan 8.300 nan 0.000 0.459 55 D N 2.678 123.216 120.400 0.231 0.000 2.434 55 D HA 0.260 4.900 4.640 -0.000 0.000 0.275 55 D C -0.930 175.512 176.300 0.236 0.000 1.172 55 D CA -0.038 54.065 54.000 0.171 0.000 0.916 55 D CB 1.680 42.532 40.800 0.087 0.000 1.041 55 D HN 0.614 nan 8.370 nan 0.000 0.501 56 T N 0.739 115.507 114.554 0.356 0.000 2.841 56 T HA 0.199 4.549 4.350 -0.000 0.000 0.285 56 T C 0.137 175.010 174.700 0.289 0.000 0.991 56 T CA -0.748 61.495 62.100 0.238 0.000 0.966 56 T CB 2.522 71.457 68.868 0.112 0.000 0.962 56 T HN 0.058 nan 8.240 nan 0.000 0.438 57 K N 4.030 124.530 120.400 0.166 0.000 2.383 57 K HA 0.368 4.688 4.320 -0.000 0.000 0.286 57 K C -0.843 175.801 176.600 0.073 0.000 1.051 57 K CA -0.004 56.342 56.287 0.097 0.000 0.974 57 K CB 0.171 32.682 32.500 0.019 0.000 0.968 57 K HN 0.547 nan 8.250 nan 0.000 0.475 58 I N 3.774 124.380 120.570 0.060 0.000 2.545 58 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 58 I C -0.758 175.341 176.117 -0.030 0.000 1.040 58 I CA -0.646 60.696 61.300 0.069 0.000 1.068 58 I CB 2.407 40.545 38.000 0.230 0.000 1.251 58 I HN 0.747 nan 8.210 nan 0.000 0.424 59 T N 1.361 115.903 114.554 -0.021 0.000 2.957 59 T HA 0.619 4.969 4.350 -0.000 0.000 0.336 59 T C -0.620 174.059 174.700 -0.036 0.000 1.462 59 T CA -0.878 61.195 62.100 -0.045 0.000 1.073 59 T CB 1.670 70.491 68.868 -0.078 0.000 1.319 59 T HN 0.791 nan 8.240 nan 0.000 0.485 60 G N 0.154 108.932 108.800 -0.037 0.000 2.481 60 G HA2 0.816 4.776 3.960 -0.000 0.000 0.315 60 G HA3 0.816 4.776 3.960 -0.000 0.000 0.315 60 G C -0.612 174.254 174.900 -0.057 0.000 1.231 60 G CA -0.293 44.780 45.100 -0.045 0.000 0.968 60 G HN 1.502 nan 8.290 nan 0.000 0.482 61 S N -0.508 115.147 115.700 -0.075 0.000 2.757 61 S HA 0.470 4.940 4.470 -0.000 0.000 0.285 61 S C -0.858 173.688 174.600 -0.091 0.000 1.196 61 S CA -0.879 57.276 58.200 -0.076 0.000 0.856 61 S CB 1.632 64.784 63.200 -0.081 0.000 1.212 61 S HN 0.366 nan 8.310 nan 0.000 0.516 62 N N 1.306 119.961 118.700 -0.075 0.000 2.433 62 N HA 0.349 5.089 4.740 -0.000 0.000 0.270 62 N C -1.589 173.892 175.510 -0.049 0.000 1.354 62 N CA -0.104 52.907 53.050 -0.065 0.000 0.889 62 N CB 0.659 39.128 38.487 -0.030 0.000 1.285 62 N HN 0.671 nan 8.380 nan 0.000 0.503 63 D N -0.427 119.922 120.400 -0.085 0.000 2.936 63 D HA 0.130 4.770 4.640 -0.000 0.000 0.238 63 D C 0.153 176.395 176.300 -0.097 0.000 1.248 63 D CA -0.469 53.510 54.000 -0.035 0.000 0.903 63 D CB 1.006 41.791 40.800 -0.025 0.000 1.544 63 D HN -0.113 nan 8.370 nan 0.000 0.543 64 Y N 2.013 122.251 120.300 -0.103 0.000 2.574 64 Y HA -0.031 4.519 4.550 0.000 0.000 0.294 64 Y C 2.330 177.936 175.900 -0.490 0.000 1.142 64 Y CA 1.171 59.162 58.100 -0.182 0.000 1.314 64 Y CB -0.036 38.392 38.460 -0.052 0.000 0.991 64 Y HN 0.597 nan 8.280 nan 0.000 0.555 65 A N -0.100 122.508 122.820 -0.354 0.000 1.972 65 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 65 A C 1.634 179.065 177.584 -0.256 0.000 1.169 65 A CA 1.822 53.581 52.037 -0.464 0.000 0.635 65 A CB -0.458 18.447 19.000 -0.159 0.000 0.810 65 A HN 0.296 nan 8.150 nan 0.000 0.446 66 D N -0.344 119.953 120.400 -0.171 0.000 2.371 66 D HA -0.041 4.599 4.640 -0.000 0.000 0.234 66 D C 1.534 177.774 176.300 -0.099 0.000 1.049 66 D CA 1.430 55.362 54.000 -0.113 0.000 0.907 66 D CB -0.218 40.522 40.800 -0.100 0.000 0.891 66 D HN 0.670 nan 8.370 nan 0.000 0.531 67 T N -3.185 111.301 114.554 -0.113 0.000 3.054 67 T HA 0.367 4.717 4.350 -0.000 0.000 0.255 67 T C 0.998 175.697 174.700 -0.001 0.000 1.035 67 T CA -0.203 61.867 62.100 -0.049 0.000 0.941 67 T CB 0.207 69.061 68.868 -0.023 0.000 1.026 67 T HN 0.062 nan 8.240 nan 0.000 0.533 68 A N 2.572 125.385 122.820 -0.012 0.000 2.592 68 A HA 0.166 4.486 4.320 -0.000 0.000 0.250 68 A C 0.851 178.464 177.584 0.049 0.000 1.017 68 A CA 0.782 52.852 52.037 0.056 0.000 0.794 68 A CB -0.831 18.200 19.000 0.052 0.000 0.917 68 A HN 0.625 nan 8.150 nan 0.000 0.515 69 D N 0.913 121.352 120.400 0.065 0.000 3.041 69 D HA -0.139 4.501 4.640 -0.000 0.000 0.220 69 D C 0.066 176.389 176.300 0.037 0.000 1.157 69 D CA 1.426 55.454 54.000 0.046 0.000 0.876 69 D CB -1.819 39.002 40.800 0.036 0.000 1.107 69 D HN 0.633 nan 8.370 nan 0.000 0.422 70 S N 0.532 116.255 115.700 0.039 0.000 2.563 70 S HA 0.007 4.477 4.470 -0.000 0.000 0.284 70 S C 1.267 175.887 174.600 0.033 0.000 1.331 70 S CA -0.184 58.035 58.200 0.031 0.000 1.047 70 S CB 1.234 64.453 63.200 0.032 0.000 0.859 70 S HN 0.099 nan 8.310 nan 0.000 0.514 71 D N 0.672 121.088 120.400 0.026 0.000 2.301 71 D HA 0.192 4.832 4.640 -0.000 0.000 0.206 71 D C 0.168 176.486 176.300 0.030 0.000 0.979 71 D CA 0.942 54.959 54.000 0.027 0.000 0.874 71 D CB 0.399 41.212 40.800 0.021 0.000 0.968 71 D HN 0.371 nan 8.370 nan 0.000 0.510 72 I N 1.381 121.968 120.570 0.028 0.000 2.534 72 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 72 I C -1.006 175.131 176.117 0.033 0.000 1.077 72 I CA -0.668 60.651 61.300 0.031 0.000 1.051 72 I CB 2.999 41.013 38.000 0.024 0.000 1.234 72 I HN -0.384 nan 8.210 nan 0.000 0.425 73 V N 7.206 127.145 119.914 0.042 0.000 2.540 73 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 73 V C -0.245 175.876 176.094 0.045 0.000 1.035 73 V CA -0.485 61.842 62.300 0.044 0.000 0.873 73 V CB 2.265 34.124 31.823 0.059 0.000 0.992 73 V HN 0.464 nan 8.190 nan 0.000 0.428 74 I N 5.451 126.043 120.570 0.037 0.000 2.436 74 I HA 0.510 4.679 4.170 -0.000 0.000 0.289 74 I C -0.685 175.454 176.117 0.036 0.000 1.010 74 I CA -0.364 60.958 61.300 0.037 0.000 1.098 74 I CB 1.916 39.933 38.000 0.028 0.000 1.266 74 I HN 0.429 nan 8.210 nan 0.000 0.434 75 I N 5.342 125.938 120.570 0.043 0.000 2.339 75 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 75 I C 0.726 176.864 176.117 0.036 0.000 0.994 75 I CA -0.150 61.175 61.300 0.042 0.000 1.191 75 I CB 1.691 39.722 38.000 0.052 0.000 1.343 75 I HN 0.646 nan 8.210 nan 0.000 0.458 76 T N 1.486 116.056 114.554 0.027 0.000 3.200 76 T HA 0.475 4.825 4.350 -0.000 0.000 0.284 76 T C 0.362 175.074 174.700 0.020 0.000 1.009 76 T CA -0.410 61.704 62.100 0.023 0.000 0.907 76 T CB 0.289 69.164 68.868 0.012 0.000 1.120 76 T HN 0.527 nan 8.240 nan 0.000 0.534 77 A N 0.456 123.291 122.820 0.025 0.000 2.322 77 A HA 0.731 5.051 4.320 -0.000 0.000 0.269 77 A C 1.201 178.802 177.584 0.028 0.000 1.094 77 A CA 0.028 52.080 52.037 0.025 0.000 0.807 77 A CB -0.567 18.455 19.000 0.037 0.000 1.047 77 A HN 1.663 nan 8.150 nan 0.000 0.487 78 G N 0.408 109.223 108.800 0.024 0.000 2.871 78 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.262 78 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.262 78 G C -0.216 174.699 174.900 0.025 0.000 1.126 78 G CA -0.031 45.084 45.100 0.025 0.000 1.130 78 G HN 1.310 nan 8.290 nan 0.000 0.549 79 L N 0.939 122.174 121.223 0.020 0.000 2.499 79 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 79 L C -1.104 175.780 176.870 0.022 0.000 1.234 79 L CA -1.002 53.850 54.840 0.020 0.000 0.839 79 L CB 0.665 42.733 42.059 0.014 0.000 1.104 79 L HN 0.231 nan 8.230 nan 0.000 0.500 80 P HA 0.099 nan 4.420 nan 0.000 0.273 80 P C -0.904 176.406 177.300 0.016 0.000 1.250 80 P CA -0.334 62.778 63.100 0.021 0.000 0.793 80 P CB 0.392 32.102 31.700 0.017 0.000 1.011 81 R N 0.840 121.348 120.500 0.014 0.000 2.740 81 R HA 0.028 4.368 4.340 -0.000 0.000 0.263 81 R C 0.367 176.672 176.300 0.009 0.000 0.997 81 R CA 0.803 56.909 56.100 0.011 0.000 1.108 81 R CB 0.102 30.407 30.300 0.009 0.000 0.969 81 R HN 0.448 nan 8.270 nan 0.000 0.431 82 K N 2.493 122.898 120.400 0.008 0.000 2.166 82 K HA 0.199 4.519 4.320 -0.000 0.000 0.245 82 K C -1.702 174.900 176.600 0.004 0.000 0.967 82 K CA -1.873 54.418 56.287 0.007 0.000 0.863 82 K CB 1.226 33.730 32.500 0.007 0.000 1.107 82 K HN 0.252 nan 8.250 nan 0.000 0.436 83 P HA -0.241 nan 4.420 nan 0.000 0.219 83 P C 0.521 177.821 177.300 0.000 0.000 1.159 83 P CA 1.393 64.493 63.100 0.000 0.000 0.944 83 P CB 0.049 31.749 31.700 0.001 0.000 0.792 84 G N -1.127 107.674 108.800 0.002 0.000 3.717 84 G HA2 0.396 4.356 3.960 -0.000 0.000 0.258 84 G HA3 0.396 4.356 3.960 -0.000 0.000 0.258 84 G C -0.118 174.784 174.900 0.003 0.000 1.088 84 G CA -0.101 45.000 45.100 0.001 0.000 1.737 84 G HN 0.114 nan 8.290 nan 0.000 0.648 85 M N 1.247 120.849 119.600 0.003 0.000 2.464 85 M HA 0.337 4.817 4.480 -0.000 0.000 0.308 85 M C 0.005 176.307 176.300 0.004 0.000 1.127 85 M CA -0.640 54.663 55.300 0.004 0.000 0.913 85 M CB 2.723 35.326 32.600 0.006 0.000 1.689 85 M HN 0.239 nan 8.290 nan 0.000 0.445 86 T N -1.341 113.216 114.554 0.005 0.000 2.928 86 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 86 T C 0.872 175.576 174.700 0.007 0.000 1.008 86 T CA -0.797 61.306 62.100 0.005 0.000 1.057 86 T CB 1.662 70.533 68.868 0.004 0.000 1.018 86 T HN 0.729 nan 8.240 nan 0.000 0.493 87 R N 0.253 120.757 120.500 0.007 0.000 2.159 87 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 87 R C 2.089 178.395 176.300 0.010 0.000 1.131 87 R CA 1.409 57.515 56.100 0.010 0.000 0.982 87 R CB -0.204 30.102 30.300 0.010 0.000 0.868 87 R HN 0.745 nan 8.270 nan 0.000 0.453 88 E N 0.975 121.180 120.200 0.008 0.000 2.028 88 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 88 E C 1.200 177.805 176.600 0.008 0.000 0.984 88 E CA 1.585 57.989 56.400 0.007 0.000 0.800 88 E CB -0.093 29.611 29.700 0.006 0.000 0.758 88 E HN 0.146 nan 8.360 nan 0.000 0.448 89 D N -0.167 120.238 120.400 0.008 0.000 2.104 89 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 89 D C 1.874 178.179 176.300 0.010 0.000 0.994 89 D CA 1.063 55.067 54.000 0.008 0.000 0.830 89 D CB -0.306 40.498 40.800 0.007 0.000 0.959 89 D HN 0.154 nan 8.370 nan 0.000 0.452 90 L N 0.088 121.318 121.223 0.011 0.000 2.017 90 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 90 L C 2.033 178.912 176.870 0.015 0.000 1.073 90 L CA 1.238 56.086 54.840 0.013 0.000 0.745 90 L CB -0.533 41.535 42.059 0.015 0.000 0.894 90 L HN 0.044 nan 8.230 nan 0.000 0.432 91 L N -1.123 120.109 121.223 0.014 0.000 2.261 91 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 91 L C 2.132 179.011 176.870 0.014 0.000 1.114 91 L CA 1.533 56.382 54.840 0.015 0.000 0.777 91 L CB -0.265 41.802 42.059 0.013 0.000 0.910 91 L HN 0.317 nan 8.230 nan 0.000 0.440 92 M N -1.541 118.067 119.600 0.012 0.000 2.257 92 M HA -0.039 4.441 4.480 -0.000 0.000 0.260 92 M C 2.145 178.452 176.300 0.011 0.000 1.102 92 M CA 1.119 56.425 55.300 0.011 0.000 1.169 92 M CB -0.908 31.697 32.600 0.009 0.000 1.323 92 M HN 0.048 nan 8.290 nan 0.000 0.447 93 K N 1.008 121.415 120.400 0.011 0.000 2.009 93 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 93 K C 1.671 178.280 176.600 0.014 0.000 1.049 93 K CA 1.483 57.777 56.287 0.012 0.000 0.929 93 K CB -1.079 31.428 32.500 0.012 0.000 0.714 93 K HN 0.298 nan 8.250 nan 0.000 0.440 94 N N 0.956 119.666 118.700 0.016 0.000 2.166 94 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 94 N C 1.658 177.179 175.510 0.018 0.000 1.019 94 N CA 1.443 54.505 53.050 0.019 0.000 0.856 94 N CB -0.375 38.124 38.487 0.021 0.000 0.993 94 N HN 0.260 nan 8.380 nan 0.000 0.426 95 A N 0.027 122.857 122.820 0.017 0.000 2.067 95 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 95 A C 2.249 179.839 177.584 0.011 0.000 1.158 95 A CA 1.584 53.630 52.037 0.016 0.000 0.661 95 A CB -0.869 18.141 19.000 0.017 0.000 0.801 95 A HN 0.353 nan 8.150 nan 0.000 0.452 96 G N -0.321 108.485 108.800 0.011 0.000 2.464 96 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.217 96 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.217 96 G C 1.437 176.342 174.900 0.009 0.000 1.138 96 G CA 0.939 46.044 45.100 0.007 0.000 0.793 96 G HN 0.471 nan 8.290 nan 0.000 0.539 97 I N 0.210 120.790 120.570 0.016 0.000 2.339 97 I HA -0.033 4.137 4.170 -0.000 0.000 0.245 97 I C 2.568 178.701 176.117 0.027 0.000 1.096 97 I CA 0.235 61.549 61.300 0.024 0.000 1.408 97 I CB -0.027 37.989 38.000 0.028 0.000 1.092 97 I HN -0.053 nan 8.210 nan 0.000 0.423 98 V N 2.077 122.005 119.914 0.023 0.000 2.720 98 V HA -0.246 3.874 4.120 -0.000 0.000 0.256 98 V C 2.279 178.380 176.094 0.012 0.000 1.082 98 V CA 2.048 64.362 62.300 0.023 0.000 1.101 98 V CB -0.918 30.917 31.823 0.020 0.000 0.693 98 V HN 0.558 nan 8.190 nan 0.000 0.479 99 K N 0.111 120.511 120.400 0.001 0.000 2.334 99 K HA 0.033 4.353 4.320 -0.000 0.000 0.195 99 K C 1.936 178.519 176.600 -0.029 0.000 1.045 99 K CA 0.604 56.881 56.287 -0.016 0.000 1.004 99 K CB -0.124 32.364 32.500 -0.019 0.000 0.837 99 K HN 0.339 nan 8.250 nan 0.000 0.510 100 E N 1.934 122.121 120.200 -0.022 0.000 2.216 100 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 100 E C 1.717 178.275 176.600 -0.070 0.000 0.988 100 E CA 0.762 57.136 56.400 -0.044 0.000 0.834 100 E CB 0.132 29.818 29.700 -0.023 0.000 0.772 100 E HN 0.200 nan 8.360 nan 0.000 0.479 101 V N 1.069 120.978 119.914 -0.008 0.000 2.302 101 V HA -0.177 3.943 4.120 -0.000 0.000 0.243 101 V C 2.469 178.565 176.094 0.003 0.000 1.036 101 V CA 2.047 64.374 62.300 0.045 0.000 1.020 101 V CB -0.754 31.153 31.823 0.140 0.000 0.657 101 V HN 0.299 nan 8.190 nan 0.000 0.453 102 T N -0.144 114.415 114.554 0.008 0.000 2.699 102 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 102 T C 1.628 176.302 174.700 -0.044 0.000 1.036 102 T CA 1.867 63.966 62.100 -0.001 0.000 1.147 102 T CB -0.418 68.444 68.868 -0.010 0.000 0.862 102 T HN 0.457 nan 8.240 nan 0.000 0.446 103 D N 1.013 121.365 120.400 -0.079 0.000 2.104 103 D HA -0.083 4.556 4.640 -0.000 0.000 0.194 103 D C 2.254 178.466 176.300 -0.147 0.000 0.994 103 D CA 0.861 54.798 54.000 -0.105 0.000 0.830 103 D CB -0.479 40.256 40.800 -0.109 0.000 0.959 103 D HN 0.278 nan 8.370 nan 0.000 0.452 104 N N 0.666 119.212 118.700 -0.257 0.000 2.084 104 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 104 N C 2.153 177.585 175.510 -0.129 0.000 1.030 104 N CA 0.805 53.608 53.050 -0.413 0.000 0.849 104 N CB -0.242 37.474 38.487 -1.285 0.000 1.012 104 N HN 0.350 nan 8.380 nan 0.000 0.423 105 I N -0.881 119.689 120.570 -0.000 0.000 2.361 105 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 105 I C 1.732 177.910 176.117 0.100 0.000 1.133 105 I CA 1.454 62.855 61.300 0.167 0.000 1.413 105 I CB -0.192 37.912 38.000 0.174 0.000 1.073 105 I HN -0.076 nan 8.210 nan 0.000 0.424 106 M N 0.549 120.160 119.600 0.020 0.000 2.595 106 M HA 0.049 4.529 4.480 -0.000 0.000 0.248 106 M C 1.859 178.131 176.300 -0.047 0.000 1.119 106 M CA 0.885 56.181 55.300 -0.007 0.000 1.079 106 M CB -1.020 31.559 32.600 -0.034 0.000 1.472 106 M HN 0.396 nan 8.290 nan 0.000 0.501 107 K N -0.589 119.759 120.400 -0.087 0.000 2.444 107 K HA -0.051 4.269 4.320 -0.000 0.000 0.193 107 K C 0.922 177.249 176.600 -0.454 0.000 1.024 107 K CA 0.631 56.770 56.287 -0.246 0.000 1.077 107 K CB 0.365 32.688 32.500 -0.295 0.000 0.833 107 K HN 0.384 nan 8.250 nan 0.000 0.517 108 H N -2.384 116.692 119.070 0.010 0.000 3.678 108 H HA 0.195 4.751 4.556 -0.000 0.000 0.246 108 H C -0.363 174.980 175.328 0.026 0.000 1.016 108 H CA -0.126 55.938 56.048 0.027 0.000 1.104 108 H CB 1.188 30.984 29.762 0.056 0.000 1.449 108 H HN -0.092 nan 8.280 nan 0.000 0.606 109 S N 1.375 117.153 115.700 0.131 0.000 2.530 109 S HA 0.268 4.738 4.470 -0.000 0.000 0.322 109 S C 0.936 175.563 174.600 0.045 0.000 1.085 109 S CA -0.579 57.671 58.200 0.083 0.000 1.096 109 S CB 2.924 66.175 63.200 0.086 0.000 0.988 109 S HN 0.174 nan 8.310 nan 0.000 0.466 110 K N 2.305 122.724 120.400 0.032 0.000 2.031 110 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 110 K C 0.792 177.403 176.600 0.018 0.000 1.049 110 K CA 0.783 57.079 56.287 0.016 0.000 0.939 110 K CB 0.076 32.582 32.500 0.011 0.000 0.717 110 K HN 0.538 nan 8.250 nan 0.000 0.438 111 N N 0.765 119.480 118.700 0.026 0.000 2.672 111 N HA 0.162 4.902 4.740 -0.000 0.000 0.295 111 N C -2.813 172.719 175.510 0.037 0.000 1.924 111 N CA -1.033 52.035 53.050 0.029 0.000 0.851 111 N CB 1.005 39.507 38.487 0.025 0.000 1.281 111 N HN -0.000 nan 8.380 nan 0.000 0.494 112 P HA 0.328 nan 4.420 nan 0.000 0.281 112 P C -0.317 177.017 177.300 0.056 0.000 1.264 112 P CA -0.384 62.744 63.100 0.047 0.000 0.824 112 P CB 1.927 33.657 31.700 0.051 0.000 1.092 113 I N 1.705 122.308 120.570 0.055 0.000 2.331 113 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 113 I C 0.457 176.614 176.117 0.067 0.000 0.998 113 I CA -0.718 60.620 61.300 0.064 0.000 1.267 113 I CB 0.658 38.690 38.000 0.053 0.000 1.386 113 I HN 0.111 nan 8.210 nan 0.000 0.476 114 I N 7.349 127.969 120.570 0.084 0.000 2.412 114 I HA 0.406 4.576 4.170 -0.000 0.000 0.296 114 I C -0.353 175.814 176.117 0.082 0.000 0.987 114 I CA -0.568 60.780 61.300 0.081 0.000 1.180 114 I CB 1.755 39.808 38.000 0.089 0.000 1.340 114 I HN 0.375 nan 8.210 nan 0.000 0.455 115 I N 6.476 127.087 120.570 0.068 0.000 2.354 115 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 115 I C -0.380 175.774 176.117 0.062 0.000 1.007 115 I CA -0.693 60.647 61.300 0.066 0.000 1.167 115 I CB 1.641 39.674 38.000 0.054 0.000 1.320 115 I HN 0.218 nan 8.210 nan 0.000 0.458 116 V N 7.365 127.318 119.914 0.065 0.000 2.546 116 V HA 0.239 4.359 4.120 -0.000 0.000 0.284 116 V C 0.456 176.584 176.094 0.056 0.000 1.050 116 V CA -0.322 62.011 62.300 0.055 0.000 0.981 116 V CB 1.633 33.483 31.823 0.044 0.000 0.990 116 V HN 0.532 nan 8.190 nan 0.000 0.474 117 V N 2.890 122.837 119.914 0.054 0.000 2.947 117 V HA 0.240 4.360 4.120 -0.000 0.000 0.381 117 V C 0.262 176.392 176.094 0.060 0.000 1.376 117 V CA -0.045 62.292 62.300 0.062 0.000 1.292 117 V CB 0.287 32.146 31.823 0.060 0.000 1.295 117 V HN 0.808 nan 8.190 nan 0.000 0.617 118 S N 1.056 116.788 115.700 0.053 0.000 2.718 118 S HA 0.623 5.093 4.470 -0.000 0.000 0.300 118 S C -0.283 174.350 174.600 0.055 0.000 1.117 118 S CA -0.538 57.691 58.200 0.048 0.000 1.002 118 S CB 1.516 64.739 63.200 0.038 0.000 1.092 118 S HN 0.626 nan 8.310 nan 0.000 0.542 119 N N 1.826 120.556 118.700 0.050 0.000 2.362 119 N HA 0.463 5.203 4.740 -0.000 0.000 0.298 119 N C -2.868 172.667 175.510 0.041 0.000 1.048 119 N CA -1.469 51.614 53.050 0.055 0.000 0.858 119 N CB 1.136 39.654 38.487 0.053 0.000 1.218 119 N HN 0.319 nan 8.380 nan 0.000 0.488 120 P HA 0.039 nan 4.420 nan 0.000 0.275 120 P C 0.540 177.874 177.300 0.057 0.000 1.228 120 P CA -0.525 62.610 63.100 0.058 0.000 0.786 120 P CB 1.245 32.973 31.700 0.047 0.000 0.927 121 L N 3.188 124.459 121.223 0.079 0.000 1.924 121 L HA -0.229 4.111 4.340 -0.000 0.000 0.222 121 L C 1.754 178.642 176.870 0.029 0.000 1.081 121 L CA 2.304 57.178 54.840 0.055 0.000 0.780 121 L CB -1.374 40.711 42.059 0.043 0.000 0.891 121 L HN 0.270 nan 8.230 nan 0.000 0.434 122 D N -0.437 119.979 120.400 0.028 0.000 2.203 122 D HA -0.241 4.399 4.640 -0.000 0.000 0.199 122 D C 2.216 178.523 176.300 0.011 0.000 0.997 122 D CA 1.971 55.999 54.000 0.047 0.000 0.863 122 D CB -0.304 40.533 40.800 0.062 0.000 0.928 122 D HN 0.481 nan 8.370 nan 0.000 0.458 123 I N -0.041 120.533 120.570 0.007 0.000 2.333 123 I HA -0.162 4.008 4.170 -0.000 0.000 0.246 123 I C 2.149 178.265 176.117 -0.002 0.000 1.106 123 I CA 0.609 61.908 61.300 -0.002 0.000 1.411 123 I CB -0.129 37.873 38.000 0.003 0.000 1.082 123 I HN -0.039 nan 8.210 nan 0.000 0.420 124 M N -0.004 119.593 119.600 -0.005 0.000 2.296 124 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 124 M C 2.216 178.484 176.300 -0.054 0.000 1.064 124 M CA 1.528 56.824 55.300 -0.008 0.000 1.109 124 M CB -1.439 31.168 32.600 0.012 0.000 1.396 124 M HN 0.195 nan 8.290 nan 0.000 0.430 125 T N -1.365 113.122 114.554 -0.111 0.000 2.951 125 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 125 T C 1.692 176.047 174.700 -0.574 0.000 1.073 125 T CA 1.335 63.304 62.100 -0.218 0.000 1.134 125 T CB -0.324 68.461 68.868 -0.138 0.000 0.884 125 T HN 0.490 nan 8.240 nan 0.000 0.479 126 H N 0.575 119.227 119.070 -0.697 0.000 2.384 126 H HA 0.116 4.672 4.556 -0.000 0.000 0.300 126 H C 2.029 177.262 175.328 -0.158 0.000 1.057 126 H CA 0.883 56.510 56.048 -0.703 0.000 1.370 126 H CB -0.264 29.274 29.762 -0.374 0.000 1.417 126 H HN 0.061 nan 8.280 nan 0.000 0.527 127 V N 0.899 120.808 119.914 -0.008 0.000 2.332 127 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 127 V C 2.688 178.755 176.094 -0.044 0.000 1.055 127 V CA 1.763 64.067 62.300 0.007 0.000 1.038 127 V CB -1.207 30.632 31.823 0.026 0.000 0.651 127 V HN 0.685 nan 8.190 nan 0.000 0.450 128 A N -0.957 121.841 122.820 -0.037 0.000 1.898 128 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 128 A C 1.966 179.554 177.584 0.007 0.000 1.181 128 A CA 1.798 53.829 52.037 -0.010 0.000 0.620 128 A CB -0.927 18.084 19.000 0.017 0.000 0.819 128 A HN 0.750 nan 8.150 nan 0.000 0.442 129 W N 1.110 122.303 121.300 -0.177 0.000 2.392 129 W HA -0.154 4.506 4.660 -0.000 0.000 0.279 129 W C 1.927 178.374 176.519 -0.120 0.000 1.225 129 W CA 2.288 59.563 57.345 -0.116 0.000 1.233 129 W CB -0.051 29.362 29.460 -0.078 0.000 1.122 129 W HN 0.280 nan 8.180 nan 0.000 0.561 130 V N -0.768 118.917 119.914 -0.381 0.000 2.878 130 V HA 0.093 4.213 4.120 -0.000 0.000 0.250 130 V C 2.135 178.018 176.094 -0.351 0.000 1.075 130 V CA 1.094 63.064 62.300 -0.549 0.000 1.096 130 V CB -0.371 31.249 31.823 -0.338 0.000 0.724 130 V HN 0.009 nan 8.190 nan 0.000 0.467 131 R N 1.806 122.175 120.500 -0.219 0.000 2.200 131 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 131 R C 2.642 178.851 176.300 -0.152 0.000 1.033 131 R CA 1.403 57.412 56.100 -0.151 0.000 1.000 131 R CB -0.722 29.523 30.300 -0.092 0.000 0.906 131 R HN 0.816 nan 8.270 nan 0.000 0.462 132 S N -0.911 114.686 115.700 -0.171 0.000 2.335 132 S HA 0.011 4.481 4.470 -0.000 0.000 0.217 132 S C 1.643 176.150 174.600 -0.155 0.000 1.032 132 S CA 1.328 59.453 58.200 -0.125 0.000 0.985 132 S CB -0.154 63.007 63.200 -0.065 0.000 0.896 132 S HN 0.402 nan 8.310 nan 0.000 0.445 133 G N 0.745 109.389 108.800 -0.260 0.000 2.195 133 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.224 133 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.224 133 G C 0.011 174.823 174.900 -0.147 0.000 0.990 133 G CA 0.115 45.080 45.100 -0.224 0.000 0.639 133 G HN 0.575 nan 8.290 nan 0.000 0.514 134 L N 1.099 122.268 121.223 -0.090 0.000 2.466 134 L HA 0.473 4.813 4.340 -0.000 0.000 0.257 134 L C -1.625 175.340 176.870 0.158 0.000 1.189 134 L CA -2.024 52.841 54.840 0.041 0.000 0.813 134 L CB 0.153 42.271 42.059 0.099 0.000 1.118 134 L HN -0.095 nan 8.230 nan 0.000 0.471 135 P HA 0.057 nan 4.420 nan 0.000 0.272 135 P C -0.167 177.388 177.300 0.425 0.000 1.223 135 P CA -0.491 62.771 63.100 0.270 0.000 0.784 135 P CB 0.478 32.263 31.700 0.142 0.000 0.923 136 K N 1.010 121.679 120.400 0.448 0.000 2.280 136 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 136 K C 0.791 177.377 176.600 -0.023 0.000 1.047 136 K CA 1.593 57.911 56.287 0.052 0.000 0.942 136 K CB -0.376 31.843 32.500 -0.468 0.000 0.739 136 K HN 0.220 nan 8.250 nan 0.000 0.457 137 E N 0.993 121.208 120.200 0.024 0.000 2.472 137 E HA -0.060 4.290 4.350 -0.000 0.000 0.200 137 E C 0.863 177.489 176.600 0.044 0.000 1.046 137 E CA 0.713 57.114 56.400 0.002 0.000 0.871 137 E CB 0.098 29.800 29.700 0.003 0.000 0.806 137 E HN 0.373 nan 8.360 nan 0.000 0.533 138 R N -0.286 120.274 120.500 0.100 0.000 2.543 138 R HA 0.249 4.589 4.340 -0.000 0.000 0.323 138 R C -0.638 175.749 176.300 0.145 0.000 1.002 138 R CA -0.021 56.145 56.100 0.110 0.000 1.106 138 R CB 1.245 31.612 30.300 0.110 0.000 1.280 138 R HN -0.104 nan 8.270 nan 0.000 0.549 139 V N 3.359 123.379 119.914 0.177 0.000 2.462 139 V HA 0.433 4.553 4.120 -0.000 0.000 0.288 139 V C -0.307 175.907 176.094 0.200 0.000 1.020 139 V CA -0.892 61.538 62.300 0.216 0.000 0.857 139 V CB 1.539 33.588 31.823 0.377 0.000 1.013 139 V HN 0.192 nan 8.190 nan 0.000 0.431 140 I N 1.319 121.980 120.570 0.151 0.000 2.934 140 I HA 1.060 5.230 4.170 -0.000 0.000 0.306 140 I C 0.145 176.335 176.117 0.121 0.000 1.110 140 I CA -0.827 60.559 61.300 0.144 0.000 1.019 140 I CB 2.635 40.687 38.000 0.086 0.000 1.227 140 I HN 0.576 nan 8.210 nan 0.000 0.434 141 G N 4.095 112.968 108.800 0.122 0.000 2.448 141 G HA2 0.569 4.529 3.960 -0.000 0.000 0.324 141 G HA3 0.569 4.529 3.960 -0.000 0.000 0.324 141 G C -0.918 174.021 174.900 0.064 0.000 1.203 141 G CA -0.736 44.417 45.100 0.088 0.000 0.954 141 G HN 0.553 nan 8.290 nan 0.000 0.480 142 M N 2.218 121.853 119.600 0.059 0.000 2.113 142 M HA 0.602 5.082 4.480 -0.000 0.000 0.352 142 M C 0.269 176.600 176.300 0.052 0.000 1.170 142 M CA -0.469 54.864 55.300 0.056 0.000 1.053 142 M CB 0.926 33.565 32.600 0.066 0.000 1.601 142 M HN 0.750 nan 8.290 nan 0.000 0.459 143 A N 3.973 126.806 122.820 0.022 0.000 1.428 143 A HA 0.267 4.587 4.320 -0.000 0.000 0.209 143 A C 1.354 178.934 177.584 -0.007 0.000 1.887 143 A CA 0.526 52.542 52.037 -0.034 0.000 1.545 143 A CB -1.084 17.744 19.000 -0.286 0.000 1.456 143 A HN 0.740 nan 8.150 nan 0.000 0.330 144 G N 0.424 109.213 108.800 -0.017 0.000 2.469 144 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 144 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 144 G C 1.429 176.356 174.900 0.046 0.000 1.136 144 G CA 1.963 47.071 45.100 0.014 0.000 0.759 144 G HN 0.557 nan 8.290 nan 0.000 0.562 145 V N 0.536 120.477 119.914 0.046 0.000 2.379 145 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 145 V C 2.633 178.760 176.094 0.054 0.000 1.044 145 V CA 1.514 63.841 62.300 0.045 0.000 1.036 145 V CB -0.394 31.452 31.823 0.039 0.000 0.664 145 V HN 0.364 nan 8.190 nan 0.000 0.453 146 L N 0.472 121.740 121.223 0.075 0.000 2.017 146 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 146 L C 2.109 179.027 176.870 0.080 0.000 1.073 146 L CA 2.100 56.989 54.840 0.081 0.000 0.745 146 L CB -0.962 41.168 42.059 0.119 0.000 0.894 146 L HN 0.310 nan 8.230 nan 0.000 0.432 147 D N -0.045 120.429 120.400 0.123 0.000 2.097 147 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 147 D C 2.159 178.527 176.300 0.113 0.000 0.984 147 D CA 1.618 55.692 54.000 0.123 0.000 0.826 147 D CB -0.222 40.666 40.800 0.147 0.000 0.973 147 D HN 0.495 nan 8.370 nan 0.000 0.460 148 A N 1.161 124.050 122.820 0.114 0.000 2.019 148 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 148 A C 2.288 179.908 177.584 0.060 0.000 1.164 148 A CA 2.052 54.167 52.037 0.130 0.000 0.644 148 A CB -0.522 18.526 19.000 0.081 0.000 0.805 148 A HN 0.243 nan 8.150 nan 0.000 0.449 149 A N -0.016 122.814 122.820 0.017 0.000 1.858 149 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 149 A C 2.244 179.751 177.584 -0.129 0.000 1.190 149 A CA 1.564 53.578 52.037 -0.039 0.000 0.617 149 A CB -0.486 18.499 19.000 -0.024 0.000 0.827 149 A HN 0.531 nan 8.150 nan 0.000 0.443 150 R N -1.860 118.532 120.500 -0.179 0.000 2.081 150 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 150 R C 2.045 177.879 176.300 -0.776 0.000 1.131 150 R CA 1.489 57.275 56.100 -0.524 0.000 0.960 150 R CB -0.497 29.579 30.300 -0.373 0.000 0.856 150 R HN 0.540 nan 8.270 nan 0.000 0.436 151 F N 1.982 121.696 119.950 -0.392 0.000 2.069 151 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 151 F C 2.039 177.773 175.800 -0.111 0.000 1.113 151 F CA 1.609 59.535 58.000 -0.123 0.000 1.214 151 F CB -0.447 38.561 39.000 0.012 0.000 0.978 151 F HN -0.132 nan 8.300 nan 0.000 0.474 152 R N 0.013 120.477 120.500 -0.059 0.000 2.091 152 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 152 R C 2.575 178.825 176.300 -0.084 0.000 1.136 152 R CA 1.836 57.856 56.100 -0.133 0.000 0.959 152 R CB -0.741 29.490 30.300 -0.114 0.000 0.856 152 R HN 0.437 nan 8.270 nan 0.000 0.437 153 S N 0.216 115.824 115.700 -0.153 0.000 2.399 153 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 153 S C 1.874 176.502 174.600 0.046 0.000 1.022 153 S CA 0.956 59.087 58.200 -0.116 0.000 0.983 153 S CB -0.465 62.606 63.200 -0.216 0.000 0.803 153 S HN 0.338 nan 8.310 nan 0.000 0.480 154 F N 1.260 121.271 119.950 0.102 0.000 2.128 154 F HA 0.183 4.710 4.527 -0.000 0.000 0.295 154 F C 2.341 178.194 175.800 0.088 0.000 1.100 154 F CA 0.586 58.653 58.000 0.112 0.000 1.260 154 F CB -0.268 38.841 39.000 0.182 0.000 1.009 154 F HN 0.178 nan 8.300 nan 0.000 0.476 155 I N 0.305 121.026 120.570 0.251 0.000 2.454 155 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 155 I C 2.568 178.725 176.117 0.067 0.000 1.156 155 I CA 0.956 62.324 61.300 0.113 0.000 1.433 155 I CB -0.595 37.388 38.000 -0.029 0.000 1.082 155 I HN 0.102 nan 8.210 nan 0.000 0.432 156 A N 0.609 123.466 122.820 0.060 0.000 1.930 156 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 156 A C 2.321 179.938 177.584 0.053 0.000 1.176 156 A CA 0.996 53.055 52.037 0.037 0.000 0.632 156 A CB -0.416 18.594 19.000 0.018 0.000 0.819 156 A HN 0.295 nan 8.150 nan 0.000 0.445 157 M N -1.042 118.612 119.600 0.090 0.000 2.279 157 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 157 M C 2.041 178.379 176.300 0.063 0.000 1.062 157 M CA 1.636 56.986 55.300 0.083 0.000 1.099 157 M CB -0.123 32.551 32.600 0.123 0.000 1.394 157 M HN 0.462 nan 8.290 nan 0.000 0.426 158 E N 0.772 121.014 120.200 0.070 0.000 2.021 158 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 158 E C 1.614 178.235 176.600 0.034 0.000 0.980 158 E CA 1.157 57.588 56.400 0.052 0.000 0.803 158 E CB -0.033 29.706 29.700 0.065 0.000 0.766 158 E HN 0.419 nan 8.360 nan 0.000 0.449 159 L N -0.861 120.380 121.223 0.030 0.000 2.567 159 L HA 0.287 4.627 4.340 -0.000 0.000 0.225 159 L C 0.986 177.864 176.870 0.013 0.000 1.119 159 L CA 0.264 55.114 54.840 0.017 0.000 0.871 159 L CB 0.038 42.104 42.059 0.011 0.000 1.036 159 L HN 0.383 nan 8.230 nan 0.000 0.459 160 G N 1.523 110.333 108.800 0.017 0.000 2.295 160 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.287 160 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.287 160 G C 0.086 174.989 174.900 0.006 0.000 1.055 160 G CA 0.452 45.559 45.100 0.012 0.000 0.922 160 G HN 0.274 nan 8.290 nan 0.000 0.503 161 V N -3.607 116.309 119.914 0.003 0.000 3.229 161 V HA 0.920 5.040 4.120 -0.000 0.000 0.310 161 V C 0.878 176.969 176.094 -0.006 0.000 1.206 161 V CA -0.345 61.953 62.300 -0.003 0.000 1.051 161 V CB 1.461 33.279 31.823 -0.008 0.000 1.183 161 V HN 0.922 nan 8.190 nan 0.000 0.466 162 S N -0.065 115.629 115.700 -0.010 0.000 2.528 162 S HA 0.312 4.782 4.470 -0.000 0.000 0.277 162 S C 0.910 175.498 174.600 -0.019 0.000 1.297 162 S CA -0.344 57.849 58.200 -0.012 0.000 1.052 162 S CB 0.121 63.313 63.200 -0.013 0.000 0.917 162 S HN 0.701 nan 8.310 nan 0.000 0.492 163 M N 3.708 123.296 119.600 -0.020 0.000 2.539 163 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 163 M C 2.066 178.347 176.300 -0.033 0.000 1.069 163 M CA 1.101 56.383 55.300 -0.029 0.000 1.081 163 M CB -0.139 32.444 32.600 -0.029 0.000 1.412 163 M HN 0.794 nan 8.290 nan 0.000 0.482 164 Q N -0.023 119.762 119.800 -0.026 0.000 2.425 164 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 164 Q C 0.189 176.173 176.000 -0.028 0.000 0.933 164 Q CA 0.713 56.501 55.803 -0.025 0.000 0.939 164 Q CB 0.459 29.186 28.738 -0.018 0.000 1.044 164 Q HN 0.357 nan 8.270 nan 0.000 0.513 165 D N 0.156 120.538 120.400 -0.030 0.000 2.424 165 D HA 0.216 4.856 4.640 -0.000 0.000 0.220 165 D C -0.509 175.766 176.300 -0.041 0.000 1.150 165 D CA 0.153 54.134 54.000 -0.031 0.000 0.831 165 D CB 0.574 41.360 40.800 -0.024 0.000 0.981 165 D HN 0.259 nan 8.370 nan 0.000 0.500 166 I N 0.898 121.436 120.570 -0.053 0.000 2.389 166 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 166 I C -0.074 175.990 176.117 -0.088 0.000 0.999 166 I CA -0.912 60.342 61.300 -0.077 0.000 1.129 166 I CB 1.679 39.620 38.000 -0.098 0.000 1.288 166 I HN -0.310 nan 8.210 nan 0.000 0.444 167 N N 5.000 123.646 118.700 -0.090 0.000 2.426 167 N HA 0.647 5.387 4.740 -0.000 0.000 0.275 167 N C -0.986 174.449 175.510 -0.125 0.000 1.019 167 N CA -0.304 52.697 53.050 -0.082 0.000 0.941 167 N CB 1.535 39.989 38.487 -0.055 0.000 1.123 167 N HN 0.714 nan 8.380 nan 0.000 0.486 168 A N 3.244 125.996 122.820 -0.114 0.000 2.323 168 A HA 0.350 4.670 4.320 -0.000 0.000 0.305 168 A C -0.586 177.010 177.584 0.019 0.000 1.275 168 A CA -0.721 51.231 52.037 -0.142 0.000 0.804 168 A CB 0.137 19.025 19.000 -0.187 0.000 1.152 168 A HN 0.782 nan 8.150 nan 0.000 0.487 169 C N 4.004 123.349 119.300 0.074 0.000 2.349 169 C HA 0.640 5.100 4.460 -0.000 0.000 0.348 169 C C -0.245 174.845 174.990 0.166 0.000 1.223 169 C CA 0.065 59.155 59.018 0.119 0.000 1.746 169 C CB -1.272 26.563 27.740 0.159 0.000 2.360 169 C HN 0.633 nan 8.230 nan 0.000 0.533 170 V N 8.813 128.802 119.914 0.126 0.000 2.482 170 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 170 V C 0.026 176.150 176.094 0.050 0.000 1.026 170 V CA -0.297 62.069 62.300 0.109 0.000 0.856 170 V CB 1.204 33.104 31.823 0.128 0.000 1.001 170 V HN 0.800 nan 8.190 nan 0.000 0.424 171 L N 3.117 124.352 121.223 0.020 0.000 2.491 171 L HA 0.953 5.293 4.340 -0.000 0.000 0.264 171 L C 1.362 178.209 176.870 -0.039 0.000 1.053 171 L CA 0.017 54.843 54.840 -0.023 0.000 0.858 171 L CB 1.064 43.078 42.059 -0.074 0.000 1.519 171 L HN 0.823 nan 8.230 nan 0.000 0.508 172 G N -0.469 108.295 108.800 -0.061 0.000 2.514 172 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.265 172 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.265 172 G C -0.024 174.841 174.900 -0.058 0.000 1.150 172 G CA -0.176 44.892 45.100 -0.054 0.000 0.959 172 G HN 1.172 nan 8.290 nan 0.000 0.556 173 G N -2.506 106.258 108.800 -0.058 0.000 3.021 173 G HA2 0.642 4.602 3.960 -0.000 0.000 0.290 173 G HA3 0.642 4.602 3.960 -0.000 0.000 0.290 173 G C -0.875 173.978 174.900 -0.078 0.000 1.291 173 G CA -0.017 45.019 45.100 -0.106 0.000 0.834 173 G HN 0.847 nan 8.290 nan 0.000 0.564 174 H N -0.598 118.482 119.070 0.017 0.000 2.546 174 H HA 0.536 5.092 4.556 -0.000 0.000 0.365 174 H C 1.304 176.635 175.328 0.006 0.000 1.220 174 H CA 0.786 56.842 56.048 0.014 0.000 1.386 174 H CB 0.904 30.677 29.762 0.019 0.000 1.510 174 H HN 1.235 nan 8.280 nan 0.000 0.591 175 G N 1.460 110.351 108.800 0.152 0.000 2.583 175 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.292 175 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.292 175 G C 0.710 175.634 174.900 0.040 0.000 1.203 175 G CA 0.491 45.630 45.100 0.066 0.000 0.987 175 G HN 0.666 nan 8.290 nan 0.000 0.554 176 D N 1.521 121.936 120.400 0.025 0.000 2.363 176 D HA 0.227 4.867 4.640 -0.000 0.000 0.226 176 D C 2.397 178.703 176.300 0.009 0.000 1.020 176 D CA 1.103 55.109 54.000 0.010 0.000 0.892 176 D CB -0.161 40.642 40.800 0.004 0.000 0.900 176 D HN 0.653 nan 8.370 nan 0.000 0.531 177 A N 0.425 123.256 122.820 0.020 0.000 2.072 177 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 177 A C 1.342 178.926 177.584 -0.001 0.000 1.156 177 A CA -0.066 51.976 52.037 0.009 0.000 0.701 177 A CB -0.148 18.862 19.000 0.016 0.000 0.816 177 A HN 0.171 nan 8.150 nan 0.000 0.458 178 M N 1.156 120.763 119.600 0.012 0.000 2.252 178 M HA 0.185 4.665 4.480 -0.000 0.000 0.348 178 M C -1.125 175.168 176.300 -0.011 0.000 1.334 178 M CA 0.637 55.940 55.300 0.005 0.000 1.071 178 M CB 0.548 33.164 32.600 0.027 0.000 1.763 178 M HN 0.009 nan 8.290 nan 0.000 0.452 179 V N 7.892 127.796 119.914 -0.015 0.000 2.320 179 V HA 0.291 4.411 4.120 -0.000 0.000 0.257 179 V C -2.195 173.901 176.094 0.003 0.000 0.996 179 V CA -1.207 61.081 62.300 -0.019 0.000 0.928 179 V CB 0.400 32.199 31.823 -0.040 0.000 1.169 179 V HN 0.729 nan 8.190 nan 0.000 0.475 180 P HA 0.131 nan 4.420 nan 0.000 0.271 180 P C -0.296 177.058 177.300 0.091 0.000 1.233 180 P CA 0.248 63.387 63.100 0.065 0.000 0.764 180 P CB 1.537 33.226 31.700 -0.019 0.000 0.825 181 V N 5.512 125.502 119.914 0.127 0.000 2.353 181 V HA 0.002 4.122 4.120 -0.000 0.000 0.264 181 V C 1.892 178.053 176.094 0.111 0.000 1.049 181 V CA -0.148 62.208 62.300 0.093 0.000 0.896 181 V CB 0.892 32.787 31.823 0.120 0.000 1.025 181 V HN 0.326 nan 8.190 nan 0.000 0.475 182 V N 4.292 124.250 119.914 0.073 0.000 2.358 182 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 182 V C 2.394 178.475 176.094 -0.021 0.000 1.047 182 V CA 2.076 64.420 62.300 0.073 0.000 1.035 182 V CB -0.579 31.283 31.823 0.065 0.000 0.658 182 V HN 0.956 nan 8.190 nan 0.000 0.452 183 K N -0.233 120.080 120.400 -0.145 0.000 2.160 183 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 183 K C 1.255 177.714 176.600 -0.235 0.000 1.047 183 K CA 1.916 58.038 56.287 -0.276 0.000 0.930 183 K CB -0.205 31.986 32.500 -0.515 0.000 0.720 183 K HN 0.643 nan 8.250 nan 0.000 0.450 184 Y N 0.299 120.608 120.300 0.016 0.000 2.720 184 Y HA 0.187 4.737 4.550 -0.000 0.000 0.277 184 Y C -0.337 175.552 175.900 -0.020 0.000 1.144 184 Y CA -0.962 57.137 58.100 -0.002 0.000 1.221 184 Y CB 1.101 39.563 38.460 0.002 0.000 1.163 184 Y HN -0.165 nan 8.280 nan 0.000 0.537 185 T N 1.091 115.693 114.554 0.079 0.000 2.770 185 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 185 T C 0.227 174.901 174.700 -0.043 0.000 0.988 185 T CA -0.508 61.577 62.100 -0.024 0.000 0.957 185 T CB 1.286 70.092 68.868 -0.104 0.000 0.930 185 T HN 0.341 nan 8.240 nan 0.000 0.443 186 T N -0.513 114.005 114.554 -0.059 0.000 2.804 186 T HA 0.806 5.156 4.350 -0.000 0.000 0.290 186 T C -1.131 173.532 174.700 -0.062 0.000 1.099 186 T CA -0.767 61.306 62.100 -0.045 0.000 1.011 186 T CB 1.436 70.295 68.868 -0.014 0.000 1.291 186 T HN 0.272 nan 8.240 nan 0.000 0.523 187 V N 1.145 121.034 119.914 -0.041 0.000 2.524 187 V HA 0.689 4.809 4.120 -0.000 0.000 0.297 187 V C 0.620 176.699 176.094 -0.025 0.000 1.035 187 V CA -0.261 62.016 62.300 -0.037 0.000 0.867 187 V CB 0.523 32.327 31.823 -0.032 0.000 1.004 187 V HN 1.845 nan 8.190 nan 0.000 0.426 188 A N 3.849 126.655 122.820 -0.025 0.000 2.704 188 A HA 0.037 4.357 4.320 -0.000 0.000 0.299 188 A C 1.830 179.405 177.584 -0.015 0.000 1.507 188 A CA 1.483 53.509 52.037 -0.019 0.000 0.776 188 A CB -1.475 17.516 19.000 -0.015 0.000 1.027 188 A HN 2.706 nan 8.150 nan 0.000 0.475 189 G N -2.480 106.310 108.800 -0.016 0.000 2.189 189 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 189 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 189 G C 0.073 174.972 174.900 -0.001 0.000 0.975 189 G CA 0.453 45.547 45.100 -0.008 0.000 0.644 189 G HN 1.303 nan 8.290 nan 0.000 0.537 190 I N 1.779 122.346 120.570 -0.005 0.000 2.315 190 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 190 I C -2.063 174.052 176.117 -0.002 0.000 1.006 190 I CA -2.899 58.400 61.300 -0.002 0.000 1.265 190 I CB 1.177 39.174 38.000 -0.005 0.000 1.387 190 I HN -0.159 nan 8.210 nan 0.000 0.475 191 P HA 0.148 nan 4.420 nan 0.000 0.268 191 P C 1.310 178.607 177.300 -0.004 0.000 1.204 191 P CA -0.171 62.931 63.100 0.004 0.000 0.768 191 P CB 0.502 32.207 31.700 0.008 0.000 0.842 192 I N 0.816 121.380 120.570 -0.011 0.000 2.850 192 I HA -0.197 3.973 4.170 -0.000 0.000 0.266 192 I C 1.460 177.581 176.117 0.008 0.000 1.257 192 I CA 1.575 62.871 61.300 -0.006 0.000 1.465 192 I CB -0.832 37.160 38.000 -0.015 0.000 1.091 192 I HN 0.219 nan 8.210 nan 0.000 0.467 193 S N 0.332 116.036 115.700 0.007 0.000 2.489 193 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 193 S C 1.125 175.728 174.600 0.005 0.000 0.995 193 S CA 0.952 59.157 58.200 0.008 0.000 0.934 193 S CB -0.421 62.779 63.200 0.001 0.000 0.771 193 S HN 0.493 nan 8.310 nan 0.000 0.522 194 D N 0.890 121.292 120.400 0.003 0.000 2.349 194 D HA 0.276 4.916 4.640 -0.000 0.000 0.215 194 D C 0.957 177.259 176.300 0.003 0.000 1.016 194 D CA 0.471 54.472 54.000 0.003 0.000 0.870 194 D CB 0.174 40.975 40.800 0.002 0.000 0.917 194 D HN 0.428 nan 8.370 nan 0.000 0.524 195 L N -0.590 120.635 121.223 0.005 0.000 3.259 195 L HA 0.371 4.711 4.340 -0.000 0.000 0.292 195 L C -0.400 176.477 176.870 0.010 0.000 1.219 195 L CA 0.035 54.878 54.840 0.006 0.000 1.035 195 L CB 0.849 42.910 42.059 0.002 0.000 1.424 195 L HN -0.140 nan 8.230 nan 0.000 0.603 196 L N 0.919 122.151 121.223 0.014 0.000 2.505 196 L HA 0.486 4.826 4.340 -0.000 0.000 0.259 196 L C -2.562 174.319 176.870 0.019 0.000 0.952 196 L CA -1.418 53.434 54.840 0.020 0.000 0.840 196 L CB 3.160 45.238 42.059 0.031 0.000 1.358 196 L HN -0.197 nan 8.230 nan 0.000 0.409 197 P HA 0.142 nan 4.420 nan 0.000 0.275 197 P C 0.300 177.611 177.300 0.017 0.000 1.228 197 P CA -0.330 62.778 63.100 0.014 0.000 0.786 197 P CB 1.624 33.331 31.700 0.010 0.000 0.927 198 A N 3.278 126.106 122.820 0.014 0.000 1.958 198 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 198 A C 1.946 179.538 177.584 0.013 0.000 1.178 198 A CA 2.131 54.177 52.037 0.014 0.000 0.642 198 A CB -1.095 17.910 19.000 0.007 0.000 0.816 198 A HN 0.612 nan 8.150 nan 0.000 0.453 199 E N -0.476 119.729 120.200 0.008 0.000 2.058 199 E HA -0.113 4.236 4.350 -0.000 0.000 0.194 199 E C 2.113 178.717 176.600 0.006 0.000 0.997 199 E CA 1.860 58.262 56.400 0.004 0.000 0.801 199 E CB -0.832 28.868 29.700 0.000 0.000 0.746 199 E HN 0.610 nan 8.360 nan 0.000 0.450 200 T N 1.249 115.812 114.554 0.014 0.000 2.674 200 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 200 T C 1.981 176.705 174.700 0.040 0.000 1.039 200 T CA 1.276 63.389 62.100 0.021 0.000 1.150 200 T CB -0.425 68.460 68.868 0.029 0.000 0.864 200 T HN 0.069 nan 8.240 nan 0.000 0.427 201 I N 1.667 122.272 120.570 0.059 0.000 2.113 201 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 201 I C 2.341 178.497 176.117 0.065 0.000 1.057 201 I CA 1.564 62.922 61.300 0.097 0.000 1.314 201 I CB -0.534 37.520 38.000 0.089 0.000 1.022 201 I HN 0.198 nan 8.210 nan 0.000 0.408 202 D N 0.705 121.120 120.400 0.025 0.000 2.221 202 D HA -0.152 4.488 4.640 -0.000 0.000 0.204 202 D C 2.146 178.427 176.300 -0.032 0.000 0.982 202 D CA 1.107 55.102 54.000 -0.008 0.000 0.857 202 D CB -0.102 40.692 40.800 -0.011 0.000 0.934 202 D HN 0.420 nan 8.370 nan 0.000 0.475 203 K N 0.050 120.434 120.400 -0.026 0.000 2.076 203 K HA 0.039 4.359 4.320 -0.000 0.000 0.204 203 K C 2.335 178.881 176.600 -0.089 0.000 1.051 203 K CA 0.275 56.527 56.287 -0.058 0.000 0.949 203 K CB 0.021 32.490 32.500 -0.053 0.000 0.726 203 K HN 0.134 nan 8.250 nan 0.000 0.443 204 L N 0.852 122.055 121.223 -0.033 0.000 2.046 204 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 204 L C 2.379 179.170 176.870 -0.132 0.000 1.077 204 L CA 0.936 55.779 54.840 0.005 0.000 0.747 204 L CB -0.614 41.611 42.059 0.276 0.000 0.896 204 L HN -0.028 nan 8.230 nan 0.000 0.432 205 V N -0.320 119.475 119.914 -0.199 0.000 2.287 205 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 205 V C 2.458 178.424 176.094 -0.213 0.000 1.053 205 V CA 1.731 63.828 62.300 -0.339 0.000 1.027 205 V CB -0.466 31.241 31.823 -0.194 0.000 0.646 205 V HN 0.447 nan 8.190 nan 0.000 0.447 206 E N -0.364 119.755 120.200 -0.135 0.000 2.285 206 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 206 E C 2.247 178.789 176.600 -0.097 0.000 0.997 206 E CA 0.482 56.822 56.400 -0.099 0.000 0.845 206 E CB -0.228 29.425 29.700 -0.079 0.000 0.782 206 E HN 0.537 nan 8.360 nan 0.000 0.491 207 R N 0.587 121.002 120.500 -0.140 0.000 2.115 207 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 207 R C 1.915 178.237 176.300 0.038 0.000 1.100 207 R CA 1.394 57.386 56.100 -0.180 0.000 0.980 207 R CB 0.047 30.013 30.300 -0.557 0.000 0.875 207 R HN 0.016 nan 8.270 nan 0.000 0.445 208 T N 0.517 115.138 114.554 0.112 0.000 2.737 208 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 208 T C 1.716 176.456 174.700 0.067 0.000 1.038 208 T CA 1.130 63.338 62.100 0.180 0.000 1.144 208 T CB -0.141 68.703 68.868 -0.040 0.000 0.866 208 T HN 0.323 nan 8.240 nan 0.000 0.434 209 R N 1.390 121.888 120.500 -0.003 0.000 2.117 209 R HA -0.016 4.324 4.340 -0.000 0.000 0.243 209 R C 1.434 177.739 176.300 0.009 0.000 1.143 209 R CA 1.160 57.262 56.100 0.003 0.000 0.968 209 R CB -0.170 30.118 30.300 -0.021 0.000 0.863 209 R HN 0.387 nan 8.270 nan 0.000 0.444 210 N N -0.349 118.352 118.700 0.002 0.000 2.214 210 N HA 0.041 4.781 4.740 -0.000 0.000 0.214 210 N C 1.269 176.786 175.510 0.012 0.000 1.132 210 N CA 0.295 53.341 53.050 -0.007 0.000 0.856 210 N CB 1.057 39.530 38.487 -0.023 0.000 1.020 210 N HN 0.240 nan 8.380 nan 0.000 0.509 211 G N 1.502 110.338 108.800 0.059 0.000 2.599 211 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 211 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 211 G C 1.533 176.464 174.900 0.052 0.000 1.193 211 G CA 1.407 46.575 45.100 0.114 0.000 0.778 211 G HN 0.374 nan 8.290 nan 0.000 0.589 212 G N 0.989 109.782 108.800 -0.012 0.000 2.440 212 G HA2 0.013 3.973 3.960 -0.000 0.000 0.218 212 G HA3 0.013 3.973 3.960 -0.000 0.000 0.218 212 G C 2.072 176.960 174.900 -0.021 0.000 1.154 212 G CA 1.617 46.697 45.100 -0.034 0.000 0.767 212 G HN 0.789 nan 8.290 nan 0.000 0.552 213 A N 0.781 123.585 122.820 -0.028 0.000 1.933 213 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 213 A C 2.147 179.708 177.584 -0.039 0.000 1.175 213 A CA 2.007 54.025 52.037 -0.032 0.000 0.628 213 A CB -0.455 18.524 19.000 -0.036 0.000 0.814 213 A HN 0.539 nan 8.150 nan 0.000 0.444 214 E N -0.180 120.007 120.200 -0.021 0.000 2.160 214 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 214 E C 1.590 178.187 176.600 -0.005 0.000 0.991 214 E CA 1.385 57.767 56.400 -0.029 0.000 0.810 214 E CB -0.126 29.597 29.700 0.037 0.000 0.742 214 E HN 0.520 nan 8.360 nan 0.000 0.466 215 I N 0.830 121.429 120.570 0.048 0.000 2.617 215 I HA -0.135 4.035 4.170 -0.000 0.000 0.256 215 I C 2.238 178.383 176.117 0.048 0.000 1.167 215 I CA 0.589 61.943 61.300 0.089 0.000 1.469 215 I CB -0.591 37.437 38.000 0.047 0.000 1.098 215 I HN 0.113 nan 8.210 nan 0.000 0.436 216 V N 0.514 120.428 119.914 0.000 0.000 2.871 216 V HA -0.133 3.987 4.120 -0.000 0.000 0.256 216 V C 2.439 178.512 176.094 -0.035 0.000 1.082 216 V CA 1.093 63.390 62.300 -0.005 0.000 1.105 216 V CB -0.694 31.122 31.823 -0.011 0.000 0.713 216 V HN 0.421 nan 8.190 nan 0.000 0.473 217 E N 0.116 120.249 120.200 -0.112 0.000 2.077 217 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 217 E C 2.181 178.672 176.600 -0.182 0.000 0.989 217 E CA 1.469 57.752 56.400 -0.195 0.000 0.800 217 E CB -0.052 29.443 29.700 -0.341 0.000 0.746 217 E HN 0.717 nan 8.360 nan 0.000 0.452 218 H N 0.160 119.233 119.070 0.005 0.000 2.372 218 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 218 H C 2.420 177.755 175.328 0.012 0.000 1.065 218 H CA 0.774 56.827 56.048 0.007 0.000 1.364 218 H CB -0.151 29.615 29.762 0.005 0.000 1.406 218 H HN 0.196 nan 8.280 nan 0.000 0.521 219 L N 0.535 121.837 121.223 0.132 0.000 2.141 219 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 219 L C 1.466 178.375 176.870 0.064 0.000 1.094 219 L CA 1.054 55.948 54.840 0.090 0.000 0.763 219 L CB -0.159 41.947 42.059 0.079 0.000 0.908 219 L HN 0.251 nan 8.230 nan 0.000 0.437 220 K N -1.651 118.774 120.400 0.042 0.000 3.658 220 K HA -0.314 4.006 4.320 -0.000 0.000 0.372 220 K C 0.830 177.445 176.600 0.026 0.000 0.598 220 K CA 2.033 58.336 56.287 0.026 0.000 1.635 220 K CB -0.838 31.681 32.500 0.030 0.000 1.178 220 K HN 0.352 nan 8.250 nan 0.000 0.470 221 Q N -0.351 119.471 119.800 0.037 0.000 2.227 221 Q HA 0.374 4.714 4.340 -0.000 0.000 0.332 221 Q C -0.326 175.701 176.000 0.045 0.000 0.878 221 Q CA 0.143 55.967 55.803 0.034 0.000 1.120 221 Q CB 2.067 30.823 28.738 0.030 0.000 1.315 221 Q HN 0.392 nan 8.270 nan 0.000 0.414 222 G N 0.098 108.930 108.800 0.054 0.000 2.338 222 G HA2 0.307 4.267 3.960 -0.000 0.000 0.295 222 G HA3 0.307 4.267 3.960 -0.000 0.000 0.295 222 G C -0.951 173.996 174.900 0.078 0.000 1.461 222 G CA -0.547 44.597 45.100 0.073 0.000 0.817 222 G HN 0.093 nan 8.290 nan 0.000 0.556 223 S N -0.481 115.276 115.700 0.094 0.000 2.745 223 S HA 0.875 5.345 4.470 -0.000 0.000 0.292 223 S C 0.725 175.384 174.600 0.098 0.000 1.133 223 S CA -0.040 58.205 58.200 0.075 0.000 0.998 223 S CB 1.534 64.765 63.200 0.053 0.000 1.087 223 S HN 2.072 nan 8.310 nan 0.000 0.551 224 A N 0.078 122.907 122.820 0.014 0.000 2.429 224 A HA 0.584 4.904 4.320 -0.000 0.000 0.242 224 A C 0.204 177.790 177.584 0.004 0.000 1.088 224 A CA -0.100 51.874 52.037 -0.104 0.000 0.784 224 A CB -0.578 18.381 19.000 -0.068 0.000 1.038 224 A HN 1.400 nan 8.150 nan 0.000 0.501 225 F N -3.854 116.055 119.950 -0.068 0.000 2.706 225 F HA 0.193 4.720 4.527 -0.000 0.000 0.370 225 F C 1.235 176.950 175.800 -0.142 0.000 0.828 225 F CA -0.269 57.647 58.000 -0.140 0.000 1.028 225 F CB -0.330 38.529 39.000 -0.234 0.000 0.981 225 F HN 0.444 nan 8.300 nan 0.000 0.617 226 Y N 2.173 122.465 120.300 -0.014 0.000 2.070 226 Y HA -0.052 4.498 4.550 -0.000 0.000 0.280 226 Y C 2.867 178.794 175.900 0.044 0.000 1.148 226 Y CA 2.121 60.259 58.100 0.064 0.000 1.125 226 Y CB -0.856 37.576 38.460 -0.046 0.000 0.975 226 Y HN 0.245 nan 8.280 nan 0.000 0.492 227 A N 0.020 122.931 122.820 0.151 0.000 1.902 227 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 227 A C -0.228 177.405 177.584 0.081 0.000 1.181 227 A CA 1.690 53.781 52.037 0.089 0.000 0.623 227 A CB -1.840 17.186 19.000 0.042 0.000 0.818 227 A HN 0.299 nan 8.150 nan 0.000 0.443 228 P HA -0.101 nan 4.420 nan 0.000 0.216 228 P C 1.732 179.085 177.300 0.088 0.000 1.153 228 P CA 1.900 65.049 63.100 0.083 0.000 0.848 228 P CB -0.088 31.663 31.700 0.084 0.000 0.787 229 A N -0.724 122.159 122.820 0.104 0.000 1.930 229 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 229 A C 2.291 179.929 177.584 0.089 0.000 1.175 229 A CA 2.004 54.099 52.037 0.097 0.000 0.627 229 A CB -1.450 17.618 19.000 0.113 0.000 0.815 229 A HN 0.121 nan 8.150 nan 0.000 0.443 230 S N 0.142 115.902 115.700 0.100 0.000 2.402 230 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 230 S C 2.199 176.834 174.600 0.058 0.000 1.021 230 S CA 1.273 59.521 58.200 0.080 0.000 0.974 230 S CB -0.220 63.032 63.200 0.086 0.000 0.800 230 S HN 0.608 nan 8.310 nan 0.000 0.484 231 S N 1.301 117.037 115.700 0.059 0.000 2.383 231 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 231 S C 2.047 176.676 174.600 0.048 0.000 1.026 231 S CA 0.893 59.123 58.200 0.050 0.000 0.981 231 S CB -0.390 62.844 63.200 0.057 0.000 0.818 231 S HN 0.330 nan 8.310 nan 0.000 0.472 232 V N 1.577 121.523 119.914 0.054 0.000 2.255 232 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 232 V C 2.336 178.452 176.094 0.038 0.000 1.051 232 V CA 1.717 64.046 62.300 0.048 0.000 1.018 232 V CB -0.877 30.976 31.823 0.050 0.000 0.641 232 V HN 0.346 nan 8.190 nan 0.000 0.445 233 V N -0.010 119.926 119.914 0.035 0.000 2.332 233 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 233 V C 2.525 178.631 176.094 0.020 0.000 1.055 233 V CA 2.302 64.616 62.300 0.023 0.000 1.038 233 V CB -0.731 31.104 31.823 0.021 0.000 0.651 233 V HN 0.692 nan 8.190 nan 0.000 0.450 234 E N 0.181 120.396 120.200 0.024 0.000 2.114 234 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 234 E C 2.077 178.688 176.600 0.019 0.000 1.008 234 E CA 2.273 58.685 56.400 0.019 0.000 0.810 234 E CB -0.313 29.400 29.700 0.022 0.000 0.739 234 E HN 0.587 nan 8.360 nan 0.000 0.456 235 M N -0.831 118.783 119.600 0.025 0.000 2.123 235 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 235 M C 2.237 178.551 176.300 0.023 0.000 1.069 235 M CA 1.043 56.358 55.300 0.026 0.000 1.133 235 M CB -0.051 32.569 32.600 0.033 0.000 1.356 235 M HN 0.042 nan 8.290 nan 0.000 0.415 236 V N 0.751 120.678 119.914 0.021 0.000 2.324 236 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 236 V C 2.300 178.400 176.094 0.010 0.000 1.060 236 V CA 2.291 64.600 62.300 0.015 0.000 1.042 236 V CB -0.858 30.971 31.823 0.010 0.000 0.650 236 V HN 0.563 nan 8.190 nan 0.000 0.450 237 E N -0.269 119.936 120.200 0.007 0.000 2.077 237 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 237 E C 2.417 179.021 176.600 0.007 0.000 0.989 237 E CA 1.542 57.944 56.400 0.003 0.000 0.800 237 E CB -0.198 29.503 29.700 0.001 0.000 0.746 237 E HN 0.516 nan 8.360 nan 0.000 0.452 238 S N -0.084 115.622 115.700 0.011 0.000 2.382 238 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 238 S C 1.914 176.523 174.600 0.014 0.000 1.027 238 S CA 0.982 59.190 58.200 0.013 0.000 0.991 238 S CB -0.194 63.016 63.200 0.017 0.000 0.823 238 S HN 0.295 nan 8.310 nan 0.000 0.469 239 I N 0.597 121.176 120.570 0.016 0.000 2.110 239 I HA -0.136 4.034 4.170 -0.000 0.000 0.236 239 I C 2.227 178.352 176.117 0.013 0.000 1.068 239 I CA 1.060 62.370 61.300 0.017 0.000 1.333 239 I CB -0.594 37.419 38.000 0.020 0.000 1.054 239 I HN 0.143 nan 8.210 nan 0.000 0.402 240 V N 1.199 121.119 119.914 0.010 0.000 2.380 240 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 240 V C 1.993 178.091 176.094 0.006 0.000 1.063 240 V CA 1.651 63.955 62.300 0.007 0.000 1.055 240 V CB -0.498 31.326 31.823 0.002 0.000 0.657 240 V HN 0.398 nan 8.190 nan 0.000 0.455 241 L N -0.475 120.751 121.223 0.005 0.000 2.628 241 L HA 0.259 4.599 4.340 -0.000 0.000 0.229 241 L C 0.766 177.640 176.870 0.006 0.000 1.137 241 L CA 0.148 54.991 54.840 0.005 0.000 0.909 241 L CB -0.429 41.632 42.059 0.003 0.000 1.137 241 L HN 0.362 nan 8.230 nan 0.000 0.470 242 D N 1.208 121.614 120.400 0.009 0.000 2.692 242 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 242 D C 1.383 177.689 176.300 0.010 0.000 1.172 242 D CA 0.540 54.546 54.000 0.010 0.000 0.636 242 D CB -0.039 40.766 40.800 0.009 0.000 1.028 242 D HN 0.296 nan 8.370 nan 0.000 0.419 243 R N 0.922 121.428 120.500 0.010 0.000 2.119 243 R HA 0.026 4.366 4.340 -0.000 0.000 0.222 243 R C 0.837 177.145 176.300 0.013 0.000 1.088 243 R CA 0.890 56.996 56.100 0.009 0.000 0.984 243 R CB -0.012 30.292 30.300 0.007 0.000 0.884 243 R HN 0.281 nan 8.270 nan 0.000 0.447 244 K N 0.943 121.354 120.400 0.019 0.000 3.181 244 K HA -0.114 4.206 4.320 -0.000 0.000 0.269 244 K C -0.764 175.854 176.600 0.030 0.000 1.097 244 K CA 0.288 56.592 56.287 0.028 0.000 0.783 244 K CB -0.826 31.691 32.500 0.029 0.000 1.267 244 K HN 0.117 nan 8.250 nan 0.000 0.484 245 R N 0.381 120.895 120.500 0.023 0.000 2.694 245 R HA 0.201 4.541 4.340 -0.000 0.000 0.268 245 R C 0.452 176.768 176.300 0.026 0.000 1.061 245 R CA -0.300 55.809 56.100 0.015 0.000 1.133 245 R CB 0.529 30.836 30.300 0.011 0.000 1.020 245 R HN 0.037 nan 8.270 nan 0.000 0.475 246 V N 5.097 125.011 119.914 0.000 0.000 2.333 246 V HA 0.396 4.516 4.120 -0.000 0.000 0.274 246 V C 0.265 176.355 176.094 -0.006 0.000 1.028 246 V CA -0.419 61.877 62.300 -0.006 0.000 0.851 246 V CB 0.565 32.316 31.823 -0.120 0.000 1.000 246 V HN 0.436 nan 8.190 nan 0.000 0.456 247 L N 6.455 127.694 121.223 0.027 0.000 2.393 247 L HA 0.638 4.978 4.340 -0.000 0.000 0.260 247 L C -2.737 174.158 176.870 0.041 0.000 1.002 247 L CA -1.940 52.915 54.840 0.025 0.000 0.818 247 L CB 3.416 45.490 42.059 0.026 0.000 1.369 247 L HN 0.325 nan 8.230 nan 0.000 0.412 248 P HA 0.304 nan 4.420 nan 0.000 0.293 248 P C -1.178 176.142 177.300 0.033 0.000 1.313 248 P CA -0.262 62.862 63.100 0.041 0.000 0.787 248 P CB 1.197 32.919 31.700 0.036 0.000 0.910 249 C N 2.394 121.715 119.300 0.035 0.000 3.154 249 C HA 0.741 5.201 4.460 -0.000 0.000 0.312 249 C C 0.500 175.510 174.990 0.033 0.000 1.349 249 C CA -0.698 58.340 59.018 0.033 0.000 1.518 249 C CB 1.758 29.521 27.740 0.039 0.000 1.934 249 C HN 0.595 nan 8.230 nan 0.000 0.462 250 A N 1.438 124.291 122.820 0.056 0.000 2.539 250 A HA 0.576 4.896 4.320 -0.000 0.000 0.306 250 A C -0.106 177.558 177.584 0.134 0.000 1.392 250 A CA -0.045 52.054 52.037 0.104 0.000 1.060 250 A CB -0.552 18.533 19.000 0.142 0.000 1.134 250 A HN 1.491 nan 8.150 nan 0.000 0.542 251 V N 0.372 120.260 119.914 -0.043 0.000 2.914 251 V HA 0.935 5.055 4.120 -0.000 0.000 0.314 251 V C 0.412 176.056 176.094 -0.749 0.000 1.084 251 V CA -0.395 61.714 62.300 -0.319 0.000 0.963 251 V CB 1.326 33.026 31.823 -0.205 0.000 1.025 251 V HN 1.001 nan 8.190 nan 0.000 0.432 252 G N 2.633 110.633 108.800 -1.333 0.000 2.378 252 G HA2 0.513 4.473 3.960 -0.000 0.000 0.255 252 G HA3 0.513 4.473 3.960 -0.000 0.000 0.255 252 G C -0.515 174.054 174.900 -0.553 0.000 1.270 252 G CA -0.432 43.929 45.100 -1.232 0.000 0.876 252 G HN 0.797 nan 8.290 nan 0.000 0.521 253 L N 1.462 122.478 121.223 -0.345 0.000 2.376 253 L HA 0.626 4.966 4.340 -0.000 0.000 0.267 253 L C 0.388 177.175 176.870 -0.137 0.000 1.035 253 L CA -0.801 53.930 54.840 -0.182 0.000 0.800 253 L CB 1.686 43.699 42.059 -0.076 0.000 1.290 253 L HN 0.644 nan 8.230 nan 0.000 0.462 254 E N 0.666 120.809 120.200 -0.096 0.000 3.914 254 E HA 0.277 4.627 4.350 -0.000 0.000 0.241 254 E C 0.021 176.588 176.600 -0.055 0.000 1.127 254 E CA 0.452 56.813 56.400 -0.065 0.000 1.369 254 E CB 0.390 30.050 29.700 -0.067 0.000 1.231 254 E HN 0.808 nan 8.360 nan 0.000 0.396 255 G N 1.263 110.035 108.800 -0.047 0.000 3.638 255 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.196 255 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.196 255 G C -0.067 174.792 174.900 -0.068 0.000 1.315 255 G CA -0.075 44.996 45.100 -0.048 0.000 0.944 255 G HN 0.369 nan 8.290 nan 0.000 0.434 256 Q N 1.051 120.774 119.800 -0.130 0.000 2.315 256 Q HA 0.229 4.569 4.340 -0.000 0.000 0.289 256 Q C 0.383 176.291 176.000 -0.153 0.000 1.044 256 Q CA 0.795 56.436 55.803 -0.270 0.000 0.920 256 Q CB 0.004 28.475 28.738 -0.445 0.000 1.214 256 Q HN 1.289 nan 8.270 nan 0.000 0.392 257 Y N 0.305 120.601 120.300 -0.007 0.000 4.668 257 Y HA -0.286 4.264 4.550 -0.000 0.000 0.234 257 Y C 1.318 177.216 175.900 -0.003 0.000 1.056 257 Y CA 0.693 58.793 58.100 0.000 0.000 2.025 257 Y CB -1.884 36.576 38.460 0.000 0.000 1.613 257 Y HN 1.044 nan 8.280 nan 0.000 0.653 258 G N 0.517 109.371 108.800 0.090 0.000 2.258 258 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.274 258 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.274 258 G C -0.043 174.891 174.900 0.057 0.000 1.021 258 G CA 0.618 45.752 45.100 0.056 0.000 0.798 258 G HN 0.546 nan 8.290 nan 0.000 0.507 259 I N -0.324 120.288 120.570 0.070 0.000 2.562 259 I HA 0.604 4.774 4.170 -0.000 0.000 0.301 259 I C -0.437 175.693 176.117 0.021 0.000 1.003 259 I CA -0.878 60.454 61.300 0.053 0.000 1.127 259 I CB 2.003 40.050 38.000 0.077 0.000 1.304 259 I HN 0.068 nan 8.210 nan 0.000 0.446 260 D N 3.823 124.231 120.400 0.014 0.000 2.857 260 D HA 0.304 4.944 4.640 -0.000 0.000 0.227 260 D C -0.223 176.084 176.300 0.011 0.000 1.192 260 D CA -0.487 53.514 54.000 0.002 0.000 0.857 260 D CB 1.493 42.299 40.800 0.010 0.000 1.645 260 D HN 0.502 nan 8.370 nan 0.000 0.482 261 K N -0.287 120.111 120.400 -0.003 0.000 3.377 261 K HA -0.206 4.114 4.320 -0.000 0.000 0.314 261 K C 0.085 176.733 176.600 0.079 0.000 1.246 261 K CA 1.490 57.797 56.287 0.035 0.000 0.961 261 K CB -1.435 31.128 32.500 0.106 0.000 1.233 261 K HN 0.488 nan 8.250 nan 0.000 0.428 262 T N -0.557 114.019 114.554 0.036 0.000 2.925 262 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 262 T C -0.641 174.095 174.700 0.059 0.000 1.021 262 T CA -0.735 61.426 62.100 0.102 0.000 1.042 262 T CB 0.473 69.374 68.868 0.055 0.000 1.037 262 T HN 0.093 nan 8.240 nan 0.000 0.481 263 F N 3.953 123.902 119.950 -0.002 0.000 2.444 263 F HA 0.469 4.996 4.527 -0.000 0.000 0.360 263 F C 0.257 176.045 175.800 -0.019 0.000 1.106 263 F CA -0.201 57.788 58.000 -0.017 0.000 1.170 263 F CB 0.618 39.630 39.000 0.020 0.000 1.113 263 F HN 0.210 nan 8.300 nan 0.000 0.521 264 V N 1.856 121.792 119.914 0.036 0.000 2.914 264 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 264 V C 0.223 176.324 176.094 0.012 0.000 1.084 264 V CA -1.295 61.021 62.300 0.026 0.000 0.963 264 V CB 1.934 33.760 31.823 0.005 0.000 1.025 264 V HN 0.770 nan 8.190 nan 0.000 0.432 265 G N 1.405 110.204 108.800 -0.001 0.000 2.356 265 G HA2 0.586 4.546 3.960 -0.000 0.000 0.300 265 G HA3 0.586 4.546 3.960 -0.000 0.000 0.300 265 G C -0.441 174.458 174.900 -0.001 0.000 1.107 265 G CA -0.011 45.087 45.100 -0.003 0.000 0.960 265 G HN 1.080 nan 8.290 nan 0.000 0.418 266 V N 0.453 120.388 119.914 0.035 0.000 3.156 266 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 266 V C -2.938 173.218 176.094 0.103 0.000 1.234 266 V CA -3.073 59.277 62.300 0.084 0.000 1.065 266 V CB 2.040 33.984 31.823 0.202 0.000 1.088 266 V HN 0.372 nan 8.190 nan 0.000 0.451 267 P HA 0.444 nan 4.420 nan 0.000 0.281 267 P C -0.715 176.739 177.300 0.256 0.000 1.286 267 P CA 0.051 63.245 63.100 0.156 0.000 0.772 267 P CB 0.804 32.583 31.700 0.131 0.000 0.862 268 V N 0.845 120.871 119.914 0.188 0.000 2.789 268 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 268 V C -0.327 175.876 176.094 0.182 0.000 1.073 268 V CA -1.501 60.904 62.300 0.175 0.000 0.921 268 V CB 2.269 34.128 31.823 0.060 0.000 1.009 268 V HN 0.231 nan 8.190 nan 0.000 0.426 269 K N 3.029 123.544 120.400 0.192 0.000 2.312 269 K HA 0.551 4.871 4.320 -0.000 0.000 0.287 269 K C -1.191 175.449 176.600 0.066 0.000 1.062 269 K CA -0.424 55.955 56.287 0.154 0.000 0.934 269 K CB 0.929 33.524 32.500 0.158 0.000 1.027 269 K HN 0.704 nan 8.250 nan 0.000 0.478 270 L N 4.156 125.412 121.223 0.055 0.000 2.287 270 L HA 0.575 4.915 4.340 -0.000 0.000 0.287 270 L C 0.222 177.108 176.870 0.027 0.000 1.022 270 L CA 0.307 55.168 54.840 0.035 0.000 0.814 270 L CB 1.459 43.538 42.059 0.033 0.000 1.217 270 L HN 0.882 nan 8.230 nan 0.000 0.420 271 G N 2.873 111.685 108.800 0.021 0.000 3.086 271 G HA2 0.347 4.307 3.960 -0.000 0.000 0.282 271 G HA3 0.347 4.307 3.960 -0.000 0.000 0.282 271 G C 0.356 175.266 174.900 0.016 0.000 1.343 271 G CA -0.365 44.746 45.100 0.017 0.000 0.895 271 G HN 0.626 nan 8.290 nan 0.000 0.557 272 R N -0.815 119.693 120.500 0.014 0.000 2.285 272 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 272 R C 0.407 176.717 176.300 0.016 0.000 1.068 272 R CA 1.240 57.349 56.100 0.015 0.000 1.004 272 R CB -0.041 30.267 30.300 0.012 0.000 0.873 272 R HN 0.278 nan 8.270 nan 0.000 0.467 273 N N 0.429 119.137 118.700 0.015 0.000 2.235 273 N HA 0.121 4.861 4.740 -0.000 0.000 0.209 273 N C 0.475 175.996 175.510 0.018 0.000 1.122 273 N CA 0.838 53.897 53.050 0.016 0.000 0.845 273 N CB 1.405 39.898 38.487 0.010 0.000 1.004 273 N HN 0.502 nan 8.380 nan 0.000 0.499 274 G N 0.416 109.228 108.800 0.021 0.000 2.554 274 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 274 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 274 G C -0.507 174.400 174.900 0.011 0.000 1.172 274 G CA -0.252 44.862 45.100 0.023 0.000 0.950 274 G HN 0.046 nan 8.290 nan 0.000 0.557 275 V N 2.340 122.253 119.914 -0.001 0.000 2.427 275 V HA 0.375 4.495 4.120 -0.000 0.000 0.268 275 V C 1.059 177.134 176.094 -0.031 0.000 1.046 275 V CA 1.098 63.386 62.300 -0.020 0.000 0.970 275 V CB 1.078 32.873 31.823 -0.047 0.000 1.001 275 V HN 0.709 nan 8.190 nan 0.000 0.476 276 E N 3.669 123.850 120.200 -0.031 0.000 2.489 276 E HA 0.207 4.557 4.350 -0.000 0.000 0.204 276 E C 0.319 176.866 176.600 -0.088 0.000 1.006 276 E CA -0.005 56.369 56.400 -0.044 0.000 0.936 276 E CB 1.142 30.830 29.700 -0.021 0.000 1.002 276 E HN 0.741 nan 8.360 nan 0.000 0.488 277 Q N 0.726 120.450 119.800 -0.126 0.000 2.616 277 Q HA 0.289 4.629 4.340 -0.000 0.000 0.254 277 Q C -2.008 173.796 176.000 -0.327 0.000 0.975 277 Q CA -0.254 55.395 55.803 -0.257 0.000 0.976 277 Q CB 1.484 30.010 28.738 -0.354 0.000 1.594 277 Q HN 0.056 nan 8.270 nan 0.000 0.425 278 I N 3.742 124.094 120.570 -0.362 0.000 2.378 278 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 278 I C -1.039 174.850 176.117 -0.379 0.000 0.992 278 I CA -0.810 60.330 61.300 -0.266 0.000 1.154 278 I CB 1.039 38.944 38.000 -0.157 0.000 1.315 278 I HN 0.566 nan 8.210 nan 0.000 0.448 279 Y N 3.812 124.088 120.300 -0.040 0.000 2.310 279 Y HA 0.321 4.871 4.550 -0.000 0.000 0.326 279 Y C 0.368 176.227 175.900 -0.069 0.000 1.151 279 Y CA -0.564 57.505 58.100 -0.051 0.000 1.195 279 Y CB 0.980 39.423 38.460 -0.028 0.000 1.210 279 Y HN 0.479 nan 8.280 nan 0.000 0.483 280 E N 4.863 125.053 120.200 -0.016 0.000 2.101 280 E HA 0.339 4.689 4.350 -0.000 0.000 0.260 280 E C -0.905 175.732 176.600 0.062 0.000 0.897 280 E CA -0.484 55.780 56.400 -0.227 0.000 0.744 280 E CB 0.384 29.846 29.700 -0.397 0.000 1.140 280 E HN 0.648 nan 8.360 nan 0.000 0.419 281 I N 1.097 121.830 120.570 0.271 0.000 2.612 281 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 281 I C 0.265 176.551 176.117 0.282 0.000 1.011 281 I CA -0.808 60.618 61.300 0.210 0.000 1.326 281 I CB 1.124 39.214 38.000 0.150 0.000 1.427 281 I HN 0.296 nan 8.210 nan 0.000 0.537 282 N N 5.251 124.102 118.700 0.252 0.000 3.027 282 N HA 0.229 4.969 4.740 -0.000 0.000 0.309 282 N C -0.375 175.286 175.510 0.252 0.000 1.222 282 N CA -0.085 53.109 53.050 0.239 0.000 1.187 282 N CB -0.454 38.154 38.487 0.202 0.000 1.458 282 N HN 0.548 nan 8.380 nan 0.000 0.535 283 L N 0.601 121.964 121.223 0.233 0.000 2.482 283 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 283 L C 0.485 177.395 176.870 0.067 0.000 1.228 283 L CA -0.408 54.512 54.840 0.133 0.000 0.827 283 L CB 0.287 42.403 42.059 0.095 0.000 1.099 283 L HN 0.444 nan 8.230 nan 0.000 0.494 284 D N 0.717 121.125 120.400 0.013 0.000 2.255 284 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 284 D C 0.489 176.795 176.300 0.010 0.000 1.078 284 D CA -0.610 53.391 54.000 0.003 0.000 0.896 284 D CB 1.099 41.884 40.800 -0.025 0.000 1.194 284 D HN 0.424 nan 8.370 nan 0.000 0.429 285 Q N 1.189 120.997 119.800 0.014 0.000 2.142 285 Q HA -0.303 4.037 4.340 -0.000 0.000 0.213 285 Q C 2.102 178.105 176.000 0.006 0.000 1.004 285 Q CA 3.204 59.016 55.803 0.015 0.000 0.883 285 Q CB -0.375 28.371 28.738 0.013 0.000 0.939 285 Q HN 0.734 nan 8.270 nan 0.000 0.413 286 A N 0.885 123.704 122.820 -0.002 0.000 1.917 286 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 286 A C 1.704 179.281 177.584 -0.012 0.000 1.182 286 A CA 2.047 54.079 52.037 -0.007 0.000 0.633 286 A CB -0.572 18.422 19.000 -0.010 0.000 0.819 286 A HN 0.350 nan 8.150 nan 0.000 0.448 287 D N -0.480 119.911 120.400 -0.015 0.000 2.162 287 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 287 D C 1.973 178.252 176.300 -0.035 0.000 0.967 287 D CA 0.611 54.596 54.000 -0.025 0.000 0.840 287 D CB -0.306 40.478 40.800 -0.026 0.000 0.972 287 D HN 0.401 nan 8.370 nan 0.000 0.482 288 L N 1.191 122.402 121.223 -0.020 0.000 2.079 288 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 288 L C 1.664 178.526 176.870 -0.013 0.000 1.081 288 L CA 1.435 56.265 54.840 -0.017 0.000 0.752 288 L CB -0.078 41.999 42.059 0.031 0.000 0.896 288 L HN -0.089 nan 8.230 nan 0.000 0.433 289 D N -0.195 120.201 120.400 -0.005 0.000 2.097 289 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 289 D C 2.191 178.484 176.300 -0.011 0.000 0.989 289 D CA 0.957 54.955 54.000 -0.003 0.000 0.827 289 D CB -0.221 40.578 40.800 -0.001 0.000 0.966 289 D HN 0.307 nan 8.370 nan 0.000 0.456 290 L N 0.226 121.438 121.223 -0.019 0.000 2.079 290 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 290 L C 2.230 179.083 176.870 -0.029 0.000 1.081 290 L CA 0.754 55.581 54.840 -0.021 0.000 0.752 290 L CB -0.068 41.976 42.059 -0.024 0.000 0.896 290 L HN 0.052 nan 8.230 nan 0.000 0.433 291 L N -0.139 121.056 121.223 -0.046 0.000 1.973 291 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 291 L C 2.594 179.444 176.870 -0.034 0.000 1.073 291 L CA 1.825 56.627 54.840 -0.063 0.000 0.746 291 L CB -0.642 41.339 42.059 -0.130 0.000 0.891 291 L HN 0.275 nan 8.230 nan 0.000 0.433 292 Q N -0.657 119.132 119.800 -0.018 0.000 2.112 292 Q HA -0.299 4.041 4.340 -0.000 0.000 0.206 292 Q C 2.249 178.250 176.000 0.002 0.000 0.987 292 Q CA 2.110 57.916 55.803 0.004 0.000 0.858 292 Q CB -0.395 28.354 28.738 0.017 0.000 0.905 292 Q HN 0.442 nan 8.270 nan 0.000 0.420 293 K N 0.396 120.795 120.400 -0.002 0.000 2.026 293 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 293 K C 2.333 178.932 176.600 -0.002 0.000 1.048 293 K CA 1.543 57.829 56.287 -0.001 0.000 0.929 293 K CB -0.239 32.259 32.500 -0.003 0.000 0.713 293 K HN 0.074 nan 8.250 nan 0.000 0.439 294 S N -0.130 115.567 115.700 -0.006 0.000 2.419 294 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 294 S C 1.847 176.446 174.600 -0.001 0.000 1.016 294 S CA 1.174 59.371 58.200 -0.005 0.000 0.974 294 S CB -0.228 62.966 63.200 -0.010 0.000 0.786 294 S HN 0.473 nan 8.310 nan 0.000 0.492 295 A N 1.475 124.295 122.820 -0.001 0.000 1.873 295 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 295 A C 2.069 179.655 177.584 0.004 0.000 1.186 295 A CA 1.415 53.456 52.037 0.006 0.000 0.616 295 A CB -0.538 18.468 19.000 0.010 0.000 0.823 295 A HN 0.600 nan 8.150 nan 0.000 0.442 296 K N -0.280 120.122 120.400 0.004 0.000 2.281 296 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 296 K C 1.573 178.171 176.600 -0.003 0.000 1.046 296 K CA 0.986 57.274 56.287 0.002 0.000 0.938 296 K CB -0.289 32.213 32.500 0.004 0.000 0.737 296 K HN 0.407 nan 8.250 nan 0.000 0.458 297 I N 0.610 121.179 120.570 -0.002 0.000 2.315 297 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 297 I C 2.213 178.325 176.117 -0.008 0.000 1.117 297 I CA 1.187 62.486 61.300 -0.003 0.000 1.404 297 I CB -0.892 37.108 38.000 0.001 0.000 1.071 297 I HN -0.085 nan 8.210 nan 0.000 0.419 298 V N 0.904 120.812 119.914 -0.011 0.000 2.379 298 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 298 V C 2.169 178.230 176.094 -0.055 0.000 1.044 298 V CA 1.617 63.901 62.300 -0.027 0.000 1.036 298 V CB -0.640 31.173 31.823 -0.017 0.000 0.664 298 V HN 0.343 nan 8.190 nan 0.000 0.453 299 D N -0.004 120.369 120.400 -0.044 0.000 2.182 299 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 299 D C 2.124 178.405 176.300 -0.032 0.000 0.986 299 D CA 1.373 55.345 54.000 -0.047 0.000 0.847 299 D CB 0.008 40.797 40.800 -0.018 0.000 0.942 299 D HN 0.600 nan 8.370 nan 0.000 0.467 300 E N 0.629 120.817 120.200 -0.020 0.000 2.028 300 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 300 E C 1.845 178.438 176.600 -0.012 0.000 0.988 300 E CA 0.737 57.131 56.400 -0.010 0.000 0.799 300 E CB -0.157 29.540 29.700 -0.005 0.000 0.755 300 E HN 0.222 nan 8.360 nan 0.000 0.447 301 N N 0.322 119.013 118.700 -0.015 0.000 2.289 301 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 301 N C 1.658 177.159 175.510 -0.015 0.000 1.016 301 N CA 0.979 54.022 53.050 -0.011 0.000 0.872 301 N CB -0.202 38.280 38.487 -0.009 0.000 0.973 301 N HN 0.145 nan 8.380 nan 0.000 0.433 302 C N 0.824 120.102 119.300 -0.037 0.000 2.440 302 C HA -0.002 4.458 4.460 -0.000 0.000 0.278 302 C C 2.204 177.194 174.990 0.000 0.000 1.295 302 C CA 0.461 59.455 59.018 -0.039 0.000 1.738 302 C CB -0.612 27.041 27.740 -0.145 0.000 1.987 302 C HN 0.487 nan 8.230 nan 0.000 0.492 303 K N 1.422 121.821 120.400 -0.002 0.000 2.217 303 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 303 K C 1.763 178.370 176.600 0.013 0.000 1.051 303 K CA 1.152 57.447 56.287 0.012 0.000 0.952 303 K CB -0.275 32.231 32.500 0.010 0.000 0.736 303 K HN 0.661 nan 8.250 nan 0.000 0.453 304 M N 0.152 119.756 119.600 0.008 0.000 2.682 304 M HA 0.135 4.615 4.480 -0.000 0.000 0.235 304 M C 0.071 176.377 176.300 0.011 0.000 1.114 304 M CA 0.796 56.101 55.300 0.008 0.000 1.053 304 M CB -0.080 32.524 32.600 0.006 0.000 1.599 304 M HN -0.094 nan 8.290 nan 0.000 0.520 305 L N 0.000 121.232 121.223 0.015 0.000 2.949 305 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 305 L CA 0.000 54.851 54.840 0.018 0.000 0.813 305 L CB 0.000 42.074 42.059 0.025 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502