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 2gvn_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.007 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 1.421 122.639 121.223 -0.008 0.000 2.379 4 L HA 0.606 4.947 4.340 0.000 0.000 0.269 4 L C -1.786 175.076 176.870 -0.013 0.000 1.084 4 L CA -1.555 53.278 54.840 -0.011 0.000 0.802 4 L CB 0.628 42.680 42.059 -0.011 0.000 1.175 4 L HN 0.354 nan 8.230 nan 0.000 0.448 5 P HA 0.060 nan 4.420 nan 0.000 0.271 5 P C -1.278 176.011 177.300 -0.018 0.000 1.233 5 P CA -0.306 62.784 63.100 -0.017 0.000 0.789 5 P CB 0.384 32.071 31.700 -0.021 0.000 0.951 6 N N 1.681 120.371 118.700 -0.017 0.000 2.469 6 N HA 0.296 5.036 4.740 0.000 0.000 0.253 6 N C -0.766 174.732 175.510 -0.021 0.000 0.970 6 N CA -0.161 52.879 53.050 -0.017 0.000 0.940 6 N CB 0.472 38.951 38.487 -0.013 0.000 1.128 6 N HN 0.213 nan 8.380 nan 0.000 0.503 7 I N 2.151 122.706 120.570 -0.025 0.000 2.433 7 I HA 0.371 4.541 4.170 0.000 0.000 0.292 7 I C 0.052 176.150 176.117 -0.031 0.000 1.001 7 I CA -0.896 60.385 61.300 -0.031 0.000 1.119 7 I CB 1.744 39.720 38.000 -0.040 0.000 1.289 7 I HN 0.006 nan 8.210 nan 0.000 0.438 8 V N 6.982 126.876 119.914 -0.034 0.000 2.398 8 V HA 0.440 4.560 4.120 0.000 0.000 0.286 8 V C 0.279 176.345 176.094 -0.048 0.000 1.026 8 V CA -0.570 61.709 62.300 -0.035 0.000 0.868 8 V CB 1.987 33.791 31.823 -0.031 0.000 0.982 8 V HN 0.421 nan 8.190 nan 0.000 0.443 9 I N 6.152 126.696 120.570 -0.044 0.000 2.304 9 I HA 0.350 4.520 4.170 0.000 0.000 0.291 9 I C -0.442 175.643 176.117 -0.054 0.000 1.018 9 I CA -0.230 61.038 61.300 -0.053 0.000 1.260 9 I CB 1.012 38.988 38.000 -0.040 0.000 1.390 9 I HN 0.360 nan 8.210 nan 0.000 0.475 10 L N 6.679 127.856 121.223 -0.077 0.000 2.264 10 L HA 0.590 4.930 4.340 0.000 0.000 0.289 10 L C 0.368 177.200 176.870 -0.063 0.000 1.044 10 L CA -0.450 54.349 54.840 -0.069 0.000 0.807 10 L CB 1.339 43.346 42.059 -0.087 0.000 1.192 10 L HN 0.622 nan 8.230 nan 0.000 0.425 11 A N 1.627 124.426 122.820 -0.036 0.000 2.290 11 A HA 0.577 4.897 4.320 0.000 0.000 0.310 11 A C 0.723 178.300 177.584 -0.012 0.000 1.202 11 A CA -0.194 51.830 52.037 -0.021 0.000 0.837 11 A CB 0.740 19.731 19.000 -0.015 0.000 1.139 11 A HN 0.829 nan 8.150 nan 0.000 0.509 12 T N -0.873 113.678 114.554 -0.004 0.000 2.975 12 T HA 0.540 4.890 4.350 0.000 0.000 0.261 12 T C 0.973 175.640 174.700 -0.056 0.000 0.984 12 T CA 1.015 63.108 62.100 -0.012 0.000 0.911 12 T CB -0.085 68.809 68.868 0.044 0.000 1.127 12 T HN 2.452 nan 8.240 nan 0.000 0.514 13 G N 0.174 108.947 108.800 -0.046 0.000 2.341 13 G HA2 0.439 4.399 3.960 0.000 0.000 0.196 13 G HA3 0.439 4.399 3.960 0.000 0.000 0.196 13 G C 0.131 175.002 174.900 -0.048 0.000 1.231 13 G CA -0.075 44.996 45.100 -0.049 0.000 1.155 13 G HN 1.909 nan 8.290 nan 0.000 0.529 14 G N -3.104 105.666 108.800 -0.049 0.000 2.661 14 G HA2 0.310 4.270 3.960 0.000 0.000 0.685 14 G HA3 0.310 4.270 3.960 0.000 0.000 0.685 14 G C 0.741 175.661 174.900 0.034 0.000 1.298 14 G CA 0.663 45.752 45.100 -0.018 0.000 0.855 14 G HN 1.862 nan 8.290 nan 0.000 0.560 15 T N 0.337 114.931 114.554 0.068 0.000 2.962 15 T HA -0.050 4.300 4.350 0.000 0.000 0.270 15 T C 2.420 177.179 174.700 0.098 0.000 1.088 15 T CA 1.468 63.639 62.100 0.117 0.000 1.127 15 T CB -0.170 68.788 68.868 0.149 0.000 0.883 15 T HN 0.586 nan 8.240 nan 0.000 0.493 16 I N 0.800 121.416 120.570 0.077 0.000 2.335 16 I HA -0.132 4.039 4.170 0.000 0.000 0.251 16 I C 1.863 178.009 176.117 0.048 0.000 1.129 16 I CA 1.024 62.361 61.300 0.061 0.000 1.402 16 I CB -0.103 37.932 38.000 0.059 0.000 1.069 16 I HN 0.184 nan 8.210 nan 0.000 0.424 17 A N 0.272 123.119 122.820 0.046 0.000 2.545 17 A HA 0.486 4.806 4.320 0.000 0.000 0.277 17 A C 0.810 178.425 177.584 0.053 0.000 1.301 17 A CA 0.094 52.153 52.037 0.037 0.000 0.935 17 A CB -0.648 18.366 19.000 0.022 0.000 1.093 17 A HN 0.397 nan 8.150 nan 0.000 0.519 18 G N -0.672 108.178 108.800 0.083 0.000 2.448 18 G HA2 0.470 4.430 3.960 0.000 0.000 0.285 18 G HA3 0.470 4.430 3.960 0.000 0.000 0.285 18 G C -0.329 174.635 174.900 0.107 0.000 1.176 18 G CA 0.012 45.197 45.100 0.142 0.000 0.852 18 G HN 0.382 nan 8.290 nan 0.000 0.530 19 S N -0.752 115.033 115.700 0.140 0.000 2.548 19 S HA 0.757 5.227 4.470 0.000 0.000 0.276 19 S C -0.244 174.393 174.600 0.062 0.000 1.129 19 S CA -0.048 58.182 58.200 0.052 0.000 0.931 19 S CB 1.353 64.577 63.200 0.040 0.000 1.068 19 S HN 1.425 nan 8.310 nan 0.000 0.480 20 A N 2.536 125.307 122.820 -0.082 0.000 2.387 20 A HA 0.910 5.230 4.320 0.000 0.000 0.303 20 A C 0.886 178.441 177.584 -0.048 0.000 1.145 20 A CA -0.127 51.857 52.037 -0.089 0.000 0.801 20 A CB 0.818 19.579 19.000 -0.399 0.000 1.342 20 A HN 1.386 nan 8.150 nan 0.000 0.440 21 A N -0.379 122.432 122.820 -0.014 0.000 2.016 21 A HA 0.513 4.833 4.320 0.000 0.000 0.217 21 A C 1.115 178.682 177.584 -0.028 0.000 1.162 21 A CA 1.633 53.664 52.037 -0.010 0.000 0.662 21 A CB -0.358 18.648 19.000 0.010 0.000 0.812 21 A HN 2.067 nan 8.150 nan 0.000 0.450 22 A N -0.170 122.620 122.820 -0.049 0.000 2.386 22 A HA 0.522 4.842 4.320 0.000 0.000 0.311 22 A C 0.396 177.928 177.584 -0.087 0.000 1.068 22 A CA -0.247 51.758 52.037 -0.053 0.000 0.743 22 A CB 0.733 19.713 19.000 -0.034 0.000 1.258 22 A HN 0.286 nan 8.150 nan 0.000 0.429 23 N N 0.765 119.423 118.700 -0.070 0.000 2.494 23 N HA -0.116 4.624 4.740 0.000 0.000 0.182 23 N C 1.024 176.491 175.510 -0.072 0.000 1.076 23 N CA 1.608 54.610 53.050 -0.079 0.000 0.908 23 N CB -0.719 37.734 38.487 -0.056 0.000 0.967 23 N HN 0.605 nan 8.380 nan 0.000 0.449 24 T N -3.467 111.053 114.554 -0.056 0.000 3.118 24 T HA 0.027 4.377 4.350 0.000 0.000 0.260 24 T C 0.542 175.215 174.700 -0.046 0.000 1.139 24 T CA 0.176 62.252 62.100 -0.041 0.000 1.085 24 T CB -0.209 68.644 68.868 -0.024 0.000 0.934 24 T HN 0.209 nan 8.240 nan 0.000 0.518 25 Q N 0.766 120.518 119.800 -0.080 0.000 2.274 25 Q HA 0.452 4.793 4.340 0.000 0.000 0.256 25 Q C 0.084 175.979 176.000 -0.175 0.000 0.927 25 Q CA -0.282 55.467 55.803 -0.090 0.000 0.939 25 Q CB 1.588 30.269 28.738 -0.094 0.000 1.201 25 Q HN 0.186 nan 8.270 nan 0.000 0.426 26 T N -0.617 113.907 114.554 -0.051 0.000 2.980 26 T HA 0.064 4.414 4.350 0.000 0.000 0.252 26 T C 0.264 175.097 174.700 0.222 0.000 0.962 26 T CA 0.314 62.408 62.100 -0.009 0.000 0.932 26 T CB 0.773 69.650 68.868 0.015 0.000 1.188 26 T HN 0.755 nan 8.240 nan 0.000 0.500 27 T N -0.997 113.697 114.554 0.234 0.000 2.900 27 T HA 0.580 4.930 4.350 0.000 0.000 0.295 27 T C 0.620 175.456 174.700 0.226 0.000 1.044 27 T CA -0.064 62.174 62.100 0.231 0.000 0.995 27 T CB 1.676 70.606 68.868 0.103 0.000 1.072 27 T HN 0.477 nan 8.240 nan 0.000 0.473 28 G N 2.040 110.900 108.800 0.100 0.000 2.359 28 G HA2 -0.110 3.850 3.960 0.000 0.000 0.298 28 G HA3 -0.110 3.850 3.960 0.000 0.000 0.298 28 G C -0.375 174.583 174.900 0.097 0.000 1.030 28 G CA 0.673 45.793 45.100 0.033 0.000 1.149 28 G HN 1.537 nan 8.290 nan 0.000 0.512 29 Y N -2.720 117.579 120.300 -0.003 0.000 2.634 29 Y HA 0.799 5.349 4.550 0.000 0.000 0.340 29 Y C 0.189 176.087 175.900 -0.003 0.000 1.058 29 Y CA -2.140 55.959 58.100 -0.002 0.000 1.081 29 Y CB 1.166 39.626 38.460 -0.001 0.000 1.295 29 Y HN 0.015 nan 8.280 nan 0.000 0.487 30 K N 1.963 122.461 120.400 0.163 0.000 2.220 30 K HA 0.519 4.839 4.320 0.000 0.000 0.283 30 K C -0.463 176.222 176.600 0.141 0.000 1.098 30 K CA -0.189 56.139 56.287 0.068 0.000 0.928 30 K CB 0.469 33.012 32.500 0.073 0.000 1.214 30 K HN 0.740 nan 8.250 nan 0.000 0.442 31 A N 2.706 125.498 122.820 -0.046 0.000 2.484 31 A HA 0.268 4.588 4.320 0.000 0.000 0.268 31 A C 0.586 178.216 177.584 0.076 0.000 1.114 31 A CA -0.186 51.874 52.037 0.038 0.000 0.780 31 A CB 0.210 19.120 19.000 -0.150 0.000 1.061 31 A HN 0.747 nan 8.150 nan 0.000 0.505 32 G N 1.946 110.823 108.800 0.129 0.000 2.415 32 G HA2 0.573 4.533 3.960 0.000 0.000 0.317 32 G HA3 0.573 4.533 3.960 0.000 0.000 0.317 32 G C 0.171 175.107 174.900 0.059 0.000 1.152 32 G CA 0.234 45.377 45.100 0.072 0.000 0.956 32 G HN 1.295 nan 8.290 nan 0.000 0.458 33 A N 3.148 125.988 122.820 0.033 0.000 2.454 33 A HA 0.606 4.926 4.320 0.000 0.000 0.260 33 A C 0.230 177.825 177.584 0.020 0.000 1.106 33 A CA -0.084 51.967 52.037 0.023 0.000 0.780 33 A CB 0.228 19.233 19.000 0.008 0.000 1.044 33 A HN 0.692 nan 8.150 nan 0.000 0.498 34 L N 2.627 123.862 121.223 0.020 0.000 2.331 34 L HA 0.582 4.922 4.340 0.000 0.000 0.275 34 L C 1.161 178.036 176.870 0.008 0.000 1.022 34 L CA -0.740 54.109 54.840 0.015 0.000 0.812 34 L CB 1.720 43.789 42.059 0.017 0.000 1.257 34 L HN 0.834 nan 8.230 nan 0.000 0.435 35 G N 0.284 109.088 108.800 0.005 0.000 2.634 35 G HA2 0.262 4.222 3.960 0.000 0.000 0.255 35 G HA3 0.262 4.222 3.960 0.000 0.000 0.255 35 G C 0.850 175.751 174.900 0.001 0.000 1.205 35 G CA -0.368 44.733 45.100 0.002 0.000 0.884 35 G HN 0.474 nan 8.290 nan 0.000 0.549 36 V N -0.188 119.725 119.914 -0.002 0.000 2.407 36 V HA -0.089 4.031 4.120 0.000 0.000 0.248 36 V C 2.483 178.576 176.094 -0.002 0.000 1.055 36 V CA 2.414 64.711 62.300 -0.004 0.000 1.049 36 V CB -0.389 31.428 31.823 -0.010 0.000 0.662 36 V HN 0.696 nan 8.190 nan 0.000 0.455 37 E N -0.068 120.131 120.200 -0.001 0.000 2.150 37 E HA -0.150 4.200 4.350 0.000 0.000 0.193 37 E C 2.221 178.822 176.600 0.003 0.000 0.985 37 E CA 1.782 58.182 56.400 -0.000 0.000 0.814 37 E CB -0.697 29.002 29.700 -0.001 0.000 0.752 37 E HN 0.656 nan 8.360 nan 0.000 0.466 38 T N 1.868 116.424 114.554 0.004 0.000 2.821 38 T HA -0.031 4.319 4.350 0.000 0.000 0.267 38 T C 2.126 176.830 174.700 0.008 0.000 1.046 38 T CA 0.611 62.715 62.100 0.005 0.000 1.139 38 T CB -0.115 68.756 68.868 0.006 0.000 0.871 38 T HN 0.089 nan 8.240 nan 0.000 0.454 39 L N 0.176 121.404 121.223 0.008 0.000 2.093 39 L HA 0.032 4.372 4.340 0.000 0.000 0.208 39 L C 2.368 179.247 176.870 0.014 0.000 1.085 39 L CA 1.070 55.917 54.840 0.012 0.000 0.755 39 L CB -0.569 41.496 42.059 0.011 0.000 0.904 39 L HN 0.263 nan 8.230 nan 0.000 0.435 40 I N -0.777 119.798 120.570 0.010 0.000 2.286 40 I HA -0.224 3.946 4.170 0.000 0.000 0.245 40 I C 2.562 178.688 176.117 0.015 0.000 1.104 40 I CA 0.901 62.208 61.300 0.012 0.000 1.397 40 I CB -0.288 37.715 38.000 0.005 0.000 1.072 40 I HN 0.296 nan 8.210 nan 0.000 0.417 41 Q N 0.644 120.451 119.800 0.011 0.000 2.291 41 Q HA -0.046 4.294 4.340 0.000 0.000 0.205 41 Q C 2.355 178.362 176.000 0.011 0.000 0.970 41 Q CA 1.372 57.181 55.803 0.010 0.000 0.876 41 Q CB -0.268 28.473 28.738 0.006 0.000 0.935 41 Q HN 0.553 nan 8.270 nan 0.000 0.455 42 A N 0.273 123.100 122.820 0.012 0.000 2.014 42 A HA 0.012 4.332 4.320 0.000 0.000 0.218 42 A C 1.074 178.666 177.584 0.014 0.000 1.163 42 A CA 0.603 52.646 52.037 0.010 0.000 0.652 42 A CB 0.379 19.386 19.000 0.010 0.000 0.808 42 A HN 0.114 nan 8.150 nan 0.000 0.449 43 V N 1.321 121.251 119.914 0.026 0.000 2.289 43 V HA 0.215 4.335 4.120 0.000 0.000 0.272 43 V C -1.934 174.190 176.094 0.049 0.000 1.026 43 V CA -0.921 61.404 62.300 0.042 0.000 0.807 43 V CB 1.295 33.164 31.823 0.076 0.000 1.044 43 V HN 0.283 nan 8.190 nan 0.000 0.443 44 P HA -0.006 nan 4.420 nan 0.000 0.237 44 P C 0.777 178.109 177.300 0.053 0.000 1.178 44 P CA 0.608 63.728 63.100 0.033 0.000 0.766 44 P CB 0.621 32.332 31.700 0.017 0.000 0.876 45 E N -0.282 119.966 120.200 0.079 0.000 2.482 45 E HA 0.032 4.382 4.350 0.000 0.000 0.196 45 E C 1.814 178.548 176.600 0.224 0.000 1.047 45 E CA 0.311 56.793 56.400 0.138 0.000 0.869 45 E CB -0.819 28.935 29.700 0.090 0.000 0.836 45 E HN 0.293 nan 8.360 nan 0.000 0.520 46 L N 0.313 121.628 121.223 0.154 0.000 2.291 46 L HA -0.080 4.260 4.340 0.000 0.000 0.214 46 L C 1.767 178.657 176.870 0.034 0.000 1.120 46 L CA 0.893 55.779 54.840 0.078 0.000 0.799 46 L CB -0.201 41.886 42.059 0.046 0.000 0.925 46 L HN 0.076 nan 8.230 nan 0.000 0.446 47 K N -0.206 120.220 120.400 0.043 0.000 2.283 47 K HA -0.092 4.229 4.320 0.000 0.000 0.202 47 K C 1.970 178.584 176.600 0.023 0.000 1.048 47 K CA 1.640 57.942 56.287 0.025 0.000 0.948 47 K CB -0.142 32.372 32.500 0.023 0.000 0.742 47 K HN 0.418 nan 8.250 nan 0.000 0.458 48 T N -1.607 112.972 114.554 0.043 0.000 3.081 48 T HA 0.114 4.464 4.350 0.000 0.000 0.255 48 T C 1.701 176.409 174.700 0.014 0.000 1.113 48 T CA 0.259 62.382 62.100 0.039 0.000 1.082 48 T CB 0.006 68.916 68.868 0.071 0.000 0.939 48 T HN 0.033 nan 8.240 nan 0.000 0.506 49 L N 0.207 121.422 121.223 -0.014 0.000 2.269 49 L HA 0.639 4.979 4.340 0.000 0.000 0.200 49 L C 1.254 178.093 176.870 -0.052 0.000 1.069 49 L CA 0.354 55.154 54.840 -0.067 0.000 0.804 49 L CB -0.117 41.844 42.059 -0.163 0.000 0.987 49 L HN 0.441 nan 8.230 nan 0.000 0.468 50 A N -1.060 121.736 122.820 -0.039 0.000 2.586 50 A HA 0.494 4.814 4.320 0.000 0.000 0.290 50 A C -1.473 176.099 177.584 -0.020 0.000 1.086 50 A CA -0.724 51.294 52.037 -0.031 0.000 0.665 50 A CB 0.771 19.747 19.000 -0.041 0.000 1.279 50 A HN 0.031 nan 8.150 nan 0.000 0.423 51 N N 1.302 119.992 118.700 -0.017 0.000 2.411 51 N HA 0.398 5.138 4.740 0.000 0.000 0.259 51 N C -0.772 174.729 175.510 -0.015 0.000 1.103 51 N CA 0.022 53.065 53.050 -0.012 0.000 0.954 51 N CB 0.661 39.142 38.487 -0.010 0.000 1.085 51 N HN 0.465 nan 8.380 nan 0.000 0.485 52 I N 1.880 122.443 120.570 -0.012 0.000 2.359 52 I HA 0.318 4.488 4.170 0.000 0.000 0.294 52 I C 0.537 176.646 176.117 -0.012 0.000 0.987 52 I CA -0.413 60.879 61.300 -0.014 0.000 1.225 52 I CB 0.919 38.911 38.000 -0.012 0.000 1.366 52 I HN 0.163 nan 8.210 nan 0.000 0.466 53 K N 3.567 123.958 120.400 -0.015 0.000 2.316 53 K HA 0.737 5.057 4.320 0.000 0.000 0.251 53 K C -0.170 176.420 176.600 -0.017 0.000 0.934 53 K CA -0.678 55.600 56.287 -0.014 0.000 0.802 53 K CB 2.885 35.377 32.500 -0.014 0.000 1.171 53 K HN 0.840 nan 8.250 nan 0.000 0.426 54 G N 1.631 110.423 108.800 -0.014 0.000 2.495 54 G HA2 0.484 4.445 3.960 0.000 0.000 0.318 54 G HA3 0.484 4.445 3.960 0.000 0.000 0.318 54 G C -1.152 173.739 174.900 -0.015 0.000 1.257 54 G CA -0.376 44.715 45.100 -0.016 0.000 0.962 54 G HN 0.524 nan 8.290 nan 0.000 0.483 55 E N 0.235 120.424 120.200 -0.019 0.000 2.317 55 E HA 0.304 4.654 4.350 0.000 0.000 0.270 55 E C -1.168 175.422 176.600 -0.017 0.000 0.885 55 E CA -0.859 55.531 56.400 -0.016 0.000 0.760 55 E CB 2.763 32.453 29.700 -0.018 0.000 1.227 55 E HN 0.344 nan 8.360 nan 0.000 0.434 56 Q N 2.213 122.005 119.800 -0.013 0.000 2.509 56 Q HA 0.189 4.529 4.340 0.000 0.000 0.236 56 Q C -0.100 175.893 176.000 -0.011 0.000 1.073 56 Q CA -0.029 55.767 55.803 -0.012 0.000 0.867 56 Q CB 0.841 29.573 28.738 -0.009 0.000 1.181 56 Q HN 0.480 nan 8.270 nan 0.000 0.526 57 V N 1.464 121.371 119.914 -0.012 0.000 2.358 57 V HA 0.100 4.220 4.120 0.000 0.000 0.246 57 V C 0.743 176.833 176.094 -0.007 0.000 1.047 57 V CA 1.637 63.932 62.300 -0.008 0.000 1.035 57 V CB -0.477 31.343 31.823 -0.006 0.000 0.658 57 V HN 0.733 nan 8.190 nan 0.000 0.452 58 A N -1.540 121.274 122.820 -0.009 0.000 2.588 58 A HA 0.742 5.062 4.320 0.000 0.000 0.290 58 A C -0.297 177.275 177.584 -0.020 0.000 1.136 58 A CA 0.237 52.265 52.037 -0.014 0.000 0.681 58 A CB 1.724 20.715 19.000 -0.016 0.000 1.282 58 A HN 0.008 nan 8.150 nan 0.000 0.421 59 S N 0.351 116.036 115.700 -0.024 0.000 2.539 59 S HA 0.517 4.987 4.470 0.000 0.000 0.185 59 S C -0.638 173.943 174.600 -0.032 0.000 1.181 59 S CA -0.175 58.011 58.200 -0.025 0.000 1.216 59 S CB -1.094 62.097 63.200 -0.016 0.000 1.476 59 S HN 1.117 nan 8.310 nan 0.000 0.395 60 I N -1.164 119.377 120.570 -0.048 0.000 3.042 60 I HA 0.912 5.082 4.170 0.000 0.000 0.310 60 I C 0.422 176.491 176.117 -0.080 0.000 1.117 60 I CA -1.477 59.790 61.300 -0.056 0.000 1.003 60 I CB 1.392 39.361 38.000 -0.053 0.000 1.228 60 I HN 0.244 nan 8.210 nan 0.000 0.443 61 G N 1.153 109.910 108.800 -0.072 0.000 2.442 61 G HA2 0.279 4.239 3.960 0.000 0.000 0.249 61 G HA3 0.279 4.239 3.960 0.000 0.000 0.249 61 G C 0.918 175.757 174.900 -0.102 0.000 1.263 61 G CA 0.073 45.126 45.100 -0.080 0.000 0.846 61 G HN 0.949 nan 8.290 nan 0.000 0.555 62 S N 0.651 116.272 115.700 -0.131 0.000 2.442 62 S HA -0.156 4.314 4.470 0.000 0.000 0.236 62 S C 1.829 176.415 174.600 -0.024 0.000 1.007 62 S CA 1.475 59.592 58.200 -0.138 0.000 0.965 62 S CB -0.124 63.001 63.200 -0.125 0.000 0.773 62 S HN 0.774 nan 8.310 nan 0.000 0.504 63 E N 2.001 122.188 120.200 -0.022 0.000 2.265 63 E HA -0.129 4.221 4.350 0.000 0.000 0.196 63 E C 0.698 177.287 176.600 -0.019 0.000 0.996 63 E CA 0.878 57.271 56.400 -0.012 0.000 0.832 63 E CB -0.595 29.092 29.700 -0.022 0.000 0.756 63 E HN 0.562 nan 8.360 nan 0.000 0.491 64 N N 0.383 119.064 118.700 -0.032 0.000 2.214 64 N HA 0.084 4.824 4.740 0.000 0.000 0.214 64 N C -0.063 175.430 175.510 -0.029 0.000 1.132 64 N CA -0.216 52.816 53.050 -0.031 0.000 0.856 64 N CB 0.177 38.642 38.487 -0.036 0.000 1.020 64 N HN 0.168 nan 8.380 nan 0.000 0.509 65 M N 1.947 121.533 119.600 -0.023 0.000 2.246 65 M HA 0.044 4.524 4.480 0.000 0.000 0.350 65 M C 0.325 176.615 176.300 -0.015 0.000 1.406 65 M CA -0.005 55.290 55.300 -0.008 0.000 1.089 65 M CB 0.214 32.846 32.600 0.053 0.000 1.782 65 M HN 0.120 nan 8.290 nan 0.000 0.457 66 T N 0.964 115.497 114.554 -0.035 0.000 2.940 66 T HA 0.539 4.889 4.350 0.000 0.000 0.288 66 T C 0.960 175.599 174.700 -0.100 0.000 1.045 66 T CA -0.303 61.767 62.100 -0.050 0.000 1.018 66 T CB 1.082 69.927 68.868 -0.037 0.000 1.151 66 T HN 0.719 nan 8.240 nan 0.000 0.529 67 S N 0.073 115.713 115.700 -0.100 0.000 2.423 67 S HA -0.127 4.343 4.470 0.000 0.000 0.231 67 S C 1.144 175.661 174.600 -0.139 0.000 1.014 67 S CA 0.996 59.102 58.200 -0.158 0.000 0.965 67 S CB -0.686 62.480 63.200 -0.056 0.000 0.785 67 S HN 0.720 nan 8.310 nan 0.000 0.495 68 D N 1.735 122.091 120.400 -0.073 0.000 2.117 68 D HA -0.012 4.628 4.640 0.000 0.000 0.198 68 D C 2.074 178.340 176.300 -0.057 0.000 0.982 68 D CA 0.998 54.971 54.000 -0.044 0.000 0.828 68 D CB -0.464 40.322 40.800 -0.023 0.000 0.967 68 D HN 0.376 nan 8.370 nan 0.000 0.464 69 V N 0.999 120.871 119.914 -0.070 0.000 2.548 69 V HA -0.130 3.990 4.120 0.000 0.000 0.249 69 V C 2.557 178.598 176.094 -0.090 0.000 1.055 69 V CA 0.792 63.058 62.300 -0.057 0.000 1.065 69 V CB -0.355 31.446 31.823 -0.037 0.000 0.681 69 V HN 0.189 nan 8.190 nan 0.000 0.462 70 L N -0.730 120.366 121.223 -0.211 0.000 2.093 70 L HA -0.151 4.189 4.340 0.000 0.000 0.208 70 L C 2.389 179.110 176.870 -0.248 0.000 1.085 70 L CA 1.373 55.970 54.840 -0.406 0.000 0.755 70 L CB -0.453 40.974 42.059 -1.053 0.000 0.904 70 L HN 0.312 nan 8.230 nan 0.000 0.435 71 L N -0.807 120.340 121.223 -0.127 0.000 2.017 71 L HA -0.199 4.141 4.340 0.000 0.000 0.208 71 L C 2.620 179.523 176.870 0.056 0.000 1.073 71 L CA 1.568 56.446 54.840 0.063 0.000 0.745 71 L CB -0.784 41.311 42.059 0.060 0.000 0.894 71 L HN 0.247 nan 8.230 nan 0.000 0.432 72 T N 0.085 114.647 114.554 0.014 0.000 2.746 72 T HA -0.190 4.160 4.350 0.000 0.000 0.267 72 T C 1.789 176.505 174.700 0.026 0.000 1.039 72 T CA 1.281 63.391 62.100 0.018 0.000 1.142 72 T CB -0.243 68.627 68.868 0.003 0.000 0.866 72 T HN 0.110 nan 8.240 nan 0.000 0.444 73 L N 1.105 122.343 121.223 0.025 0.000 2.027 73 L HA 0.030 4.370 4.340 0.000 0.000 0.206 73 L C 2.629 179.543 176.870 0.074 0.000 1.074 73 L CA 1.843 56.708 54.840 0.041 0.000 0.745 73 L CB -1.060 41.031 42.059 0.053 0.000 0.898 73 L HN 0.187 nan 8.230 nan 0.000 0.433 74 S N -0.914 114.863 115.700 0.129 0.000 2.368 74 S HA -0.216 4.254 4.470 0.000 0.000 0.225 74 S C 2.057 176.717 174.600 0.100 0.000 1.030 74 S CA 1.538 59.839 58.200 0.168 0.000 0.999 74 S CB -0.219 63.168 63.200 0.311 0.000 0.844 74 S HN 0.531 nan 8.310 nan 0.000 0.459 75 K N 0.162 120.611 120.400 0.082 0.000 2.148 75 K HA -0.022 4.298 4.320 0.000 0.000 0.204 75 K C 2.417 179.038 176.600 0.034 0.000 1.050 75 K CA 1.145 57.463 56.287 0.052 0.000 0.942 75 K CB -0.138 32.389 32.500 0.045 0.000 0.724 75 K HN 0.118 nan 8.250 nan 0.000 0.446 76 R N 1.088 121.607 120.500 0.031 0.000 2.090 76 R HA -0.039 4.301 4.340 0.000 0.000 0.228 76 R C 1.870 178.177 176.300 0.011 0.000 1.110 76 R CA 1.067 57.177 56.100 0.016 0.000 0.973 76 R CB -0.594 29.710 30.300 0.008 0.000 0.869 76 R HN -0.057 nan 8.270 nan 0.000 0.440 77 V N 1.561 121.486 119.914 0.018 0.000 2.295 77 V HA -0.252 3.868 4.120 0.000 0.000 0.246 77 V C 1.750 177.853 176.094 0.015 0.000 1.049 77 V CA 2.142 64.449 62.300 0.012 0.000 1.024 77 V CB -0.617 31.222 31.823 0.026 0.000 0.648 77 V HN 0.379 nan 8.190 nan 0.000 0.447 78 N N -0.178 118.536 118.700 0.024 0.000 2.244 78 N HA -0.175 4.565 4.740 0.000 0.000 0.183 78 N C 1.892 177.409 175.510 0.011 0.000 1.016 78 N CA 1.376 54.437 53.050 0.019 0.000 0.866 78 N CB -0.203 38.297 38.487 0.022 0.000 0.980 78 N HN 0.659 nan 8.380 nan 0.000 0.430 79 E N 0.544 120.751 120.200 0.011 0.000 2.107 79 E HA -0.042 4.308 4.350 0.000 0.000 0.191 79 E C 1.892 178.493 176.600 0.002 0.000 0.982 79 E CA 0.489 56.893 56.400 0.007 0.000 0.809 79 E CB 0.090 29.794 29.700 0.007 0.000 0.756 79 E HN 0.253 nan 8.360 nan 0.000 0.459 80 L N 0.443 121.666 121.223 0.000 0.000 2.072 80 L HA -0.110 4.230 4.340 0.000 0.000 0.205 80 L C 2.401 179.269 176.870 -0.004 0.000 1.079 80 L CA 0.642 55.480 54.840 -0.004 0.000 0.752 80 L CB -0.179 41.874 42.059 -0.010 0.000 0.906 80 L HN 0.219 nan 8.230 nan 0.000 0.436 81 L N -0.467 120.756 121.223 -0.001 0.000 2.376 81 L HA -0.081 4.259 4.340 0.000 0.000 0.219 81 L C 2.591 179.461 176.870 0.000 0.000 1.133 81 L CA 0.541 55.381 54.840 -0.000 0.000 0.816 81 L CB -0.599 41.462 42.059 0.004 0.000 0.933 81 L HN 0.220 nan 8.230 nan 0.000 0.449 82 A N -0.014 122.807 122.820 0.001 0.000 2.067 82 A HA -0.010 4.310 4.320 0.000 0.000 0.217 82 A C 1.238 178.821 177.584 -0.001 0.000 1.156 82 A CA 0.230 52.267 52.037 0.000 0.000 0.683 82 A CB -0.156 18.844 19.000 0.001 0.000 0.808 82 A HN 0.272 nan 8.150 nan 0.000 0.455 83 R N 0.319 120.818 120.500 -0.002 0.000 2.539 83 R HA 0.245 4.585 4.340 0.000 0.000 0.275 83 R C 1.393 177.691 176.300 -0.004 0.000 1.077 83 R CA 0.427 56.526 56.100 -0.003 0.000 1.097 83 R CB 0.641 30.939 30.300 -0.004 0.000 1.018 83 R HN 0.445 nan 8.270 nan 0.000 0.483 84 S N 0.179 115.876 115.700 -0.004 0.000 2.461 84 S HA -0.117 4.353 4.470 0.000 0.000 0.228 84 S C 0.975 175.572 174.600 -0.005 0.000 1.005 84 S CA 0.880 59.077 58.200 -0.004 0.000 0.942 84 S CB -0.037 63.161 63.200 -0.004 0.000 0.776 84 S HN 0.767 nan 8.310 nan 0.000 0.514 85 D N 1.238 121.634 120.400 -0.006 0.000 2.336 85 D HA 0.145 4.785 4.640 0.000 0.000 0.228 85 D C -0.182 176.113 176.300 -0.009 0.000 1.120 85 D CA -0.233 53.763 54.000 -0.007 0.000 0.839 85 D CB -0.045 40.752 40.800 -0.006 0.000 0.932 85 D HN 0.296 nan 8.370 nan 0.000 0.509 86 V N 1.119 121.028 119.914 -0.009 0.000 2.482 86 V HA 0.134 4.254 4.120 0.000 0.000 0.295 86 V C 0.093 176.181 176.094 -0.011 0.000 1.026 86 V CA -0.694 61.599 62.300 -0.011 0.000 0.856 86 V CB 2.028 33.844 31.823 -0.012 0.000 1.001 86 V HN -0.092 nan 8.190 nan 0.000 0.424 87 D N 3.216 123.609 120.400 -0.013 0.000 2.327 87 D HA 0.274 4.914 4.640 0.000 0.000 0.205 87 D C 0.853 177.146 176.300 -0.011 0.000 0.989 87 D CA 1.247 55.241 54.000 -0.011 0.000 0.873 87 D CB 1.427 42.219 40.800 -0.012 0.000 0.955 87 D HN 0.741 nan 8.370 nan 0.000 0.515 88 G N -0.204 108.586 108.800 -0.016 0.000 2.523 88 G HA2 0.447 4.407 3.960 0.000 0.000 0.291 88 G HA3 0.447 4.407 3.960 0.000 0.000 0.291 88 G C -1.521 173.361 174.900 -0.030 0.000 1.450 88 G CA -0.471 44.617 45.100 -0.018 0.000 0.790 88 G HN 0.024 nan 8.290 nan 0.000 0.496 89 V N -2.134 117.757 119.914 -0.039 0.000 2.735 89 V HA 0.894 5.014 4.120 0.000 0.000 0.310 89 V C -0.536 175.503 176.094 -0.092 0.000 1.061 89 V CA -1.111 61.151 62.300 -0.063 0.000 0.913 89 V CB 1.514 33.295 31.823 -0.070 0.000 1.005 89 V HN 0.778 nan 8.190 nan 0.000 0.428 90 V N 5.195 125.044 119.914 -0.107 0.000 2.495 90 V HA 0.552 4.672 4.120 0.000 0.000 0.298 90 V C -0.227 175.750 176.094 -0.195 0.000 1.031 90 V CA -0.352 61.869 62.300 -0.132 0.000 0.871 90 V CB 1.667 33.439 31.823 -0.084 0.000 0.988 90 V HN 0.826 nan 8.190 nan 0.000 0.432 91 I N 4.308 124.682 120.570 -0.325 0.000 2.390 91 I HA 0.288 4.458 4.170 0.000 0.000 0.283 91 I C 0.487 176.469 176.117 -0.224 0.000 1.016 91 I CA -0.381 60.672 61.300 -0.410 0.000 1.151 91 I CB 1.950 39.382 38.000 -0.948 0.000 1.293 91 I HN 0.689 nan 8.210 nan 0.000 0.458 92 T N 2.438 116.944 114.554 -0.080 0.000 2.779 92 T HA 0.282 4.632 4.350 0.000 0.000 0.296 92 T C -0.318 174.447 174.700 0.108 0.000 0.938 92 T CA -0.159 61.952 62.100 0.018 0.000 1.119 92 T CB 0.823 69.696 68.868 0.009 0.000 0.891 92 T HN 0.534 nan 8.240 nan 0.000 0.526 93 H N 1.156 120.260 119.070 0.057 0.000 2.977 93 H HA 0.554 5.110 4.556 0.000 0.000 0.350 93 H C 0.296 175.686 175.328 0.104 0.000 1.238 93 H CA -0.538 55.579 56.048 0.115 0.000 1.124 93 H CB 1.984 31.912 29.762 0.277 0.000 1.866 93 H HN 0.916 nan 8.280 nan 0.000 0.550 94 G N -0.542 108.201 108.800 -0.096 0.000 2.562 94 G HA2 0.217 4.177 3.960 0.000 0.000 0.275 94 G HA3 0.217 4.177 3.960 0.000 0.000 0.275 94 G C 0.993 176.055 174.900 0.270 0.000 1.196 94 G CA 0.251 45.383 45.100 0.054 0.000 0.908 94 G HN 0.647 nan 8.290 nan 0.000 0.524 95 T N -2.608 112.099 114.554 0.255 0.000 3.044 95 T HA -0.002 4.348 4.350 0.000 0.000 0.255 95 T C 1.384 176.287 174.700 0.338 0.000 1.073 95 T CA 1.194 63.542 62.100 0.413 0.000 1.125 95 T CB 0.003 69.135 68.868 0.440 0.000 0.908 95 T HN 0.287 nan 8.240 nan 0.000 0.480 96 D N 2.831 123.344 120.400 0.189 0.000 2.149 96 D HA -0.064 4.576 4.640 0.000 0.000 0.198 96 D C 1.758 178.136 176.300 0.129 0.000 0.990 96 D CA 1.987 56.056 54.000 0.115 0.000 0.839 96 D CB -0.386 40.449 40.800 0.057 0.000 0.948 96 D HN 0.712 nan 8.370 nan 0.000 0.460 97 T N -1.818 112.846 114.554 0.184 0.000 3.331 97 T HA 0.224 4.574 4.350 0.000 0.000 0.282 97 T C 1.010 175.830 174.700 0.200 0.000 1.010 97 T CA -0.420 61.785 62.100 0.176 0.000 0.928 97 T CB -0.198 68.758 68.868 0.147 0.000 1.154 97 T HN -0.126 nan 8.240 nan 0.000 0.516 98 L N 1.212 122.578 121.223 0.238 0.000 2.610 98 L HA 0.278 4.619 4.340 0.000 0.000 0.232 98 L C 1.090 177.992 176.870 0.054 0.000 1.149 98 L CA 1.001 55.895 54.840 0.090 0.000 0.872 98 L CB -0.366 41.789 42.059 0.161 0.000 0.992 98 L HN 0.160 nan 8.230 nan 0.000 0.447 99 D N -0.723 119.748 120.400 0.118 0.000 2.162 99 D HA -0.106 4.534 4.640 0.000 0.000 0.203 99 D C 1.856 178.165 176.300 0.014 0.000 0.967 99 D CA 0.928 54.974 54.000 0.077 0.000 0.840 99 D CB 0.340 41.184 40.800 0.073 0.000 0.972 99 D HN 0.362 nan 8.370 nan 0.000 0.482 100 E N 0.141 120.347 120.200 0.011 0.000 2.038 100 E HA 0.044 4.394 4.350 0.000 0.000 0.190 100 E C 2.186 178.764 176.600 -0.036 0.000 0.967 100 E CA 0.651 57.069 56.400 0.031 0.000 0.816 100 E CB -0.196 29.531 29.700 0.045 0.000 0.784 100 E HN -0.078 nan 8.360 nan 0.000 0.456 101 S N 1.427 117.016 115.700 -0.185 0.000 2.378 101 S HA -0.164 4.306 4.470 0.000 0.000 0.229 101 S C -0.890 173.373 174.600 -0.562 0.000 1.052 101 S CA 2.020 60.011 58.200 -0.349 0.000 1.084 101 S CB -1.357 61.515 63.200 -0.546 0.000 0.950 101 S HN 0.174 nan 8.310 nan 0.000 0.440 102 P HA -0.069 nan 4.420 nan 0.000 0.217 102 P C 1.170 178.332 177.300 -0.230 0.000 1.150 102 P CA 0.842 63.383 63.100 -0.932 0.000 0.832 102 P CB -0.063 31.145 31.700 -0.820 0.000 0.787 103 Y N -0.916 119.244 120.300 -0.233 0.000 2.373 103 Y HA -0.107 4.444 4.550 0.000 0.000 0.293 103 Y C 2.104 177.956 175.900 -0.081 0.000 1.129 103 Y CA 0.832 58.852 58.100 -0.133 0.000 1.226 103 Y CB -0.944 37.444 38.460 -0.119 0.000 1.000 103 Y HN -0.167 nan 8.280 nan 0.000 0.549 104 F N -0.228 119.589 119.950 -0.223 0.000 2.102 104 F HA -0.217 4.310 4.527 0.000 0.000 0.298 104 F C 1.693 177.368 175.800 -0.208 0.000 1.105 104 F CA 1.642 59.495 58.000 -0.244 0.000 1.239 104 F CB -0.427 38.495 39.000 -0.130 0.000 0.991 104 F HN 0.018 nan 8.300 nan 0.000 0.474 105 L N 0.383 121.679 121.223 0.122 0.000 2.291 105 L HA -0.114 4.227 4.340 0.000 0.000 0.214 105 L C 1.872 178.731 176.870 -0.018 0.000 1.120 105 L CA 1.124 56.027 54.840 0.105 0.000 0.799 105 L CB -1.276 40.951 42.059 0.281 0.000 0.925 105 L HN 0.166 nan 8.230 nan 0.000 0.446 106 N N -0.553 118.089 118.700 -0.097 0.000 2.381 106 N HA -0.112 4.628 4.740 0.000 0.000 0.182 106 N C 1.443 176.883 175.510 -0.117 0.000 1.025 106 N CA 1.106 54.104 53.050 -0.087 0.000 0.888 106 N CB 0.091 38.526 38.487 -0.087 0.000 0.965 106 N HN 0.334 nan 8.380 nan 0.000 0.438 107 L N -1.679 119.375 121.223 -0.282 0.000 2.609 107 L HA 0.216 4.556 4.340 0.000 0.000 0.230 107 L C 1.544 178.311 176.870 -0.173 0.000 1.087 107 L CA 0.796 55.493 54.840 -0.238 0.000 0.874 107 L CB 0.123 41.839 42.059 -0.571 0.000 1.114 107 L HN 0.206 nan 8.230 nan 0.000 0.488 108 T N -4.217 110.203 114.554 -0.223 0.000 2.971 108 T HA 0.191 4.541 4.350 0.000 0.000 0.252 108 T C 0.673 175.345 174.700 -0.047 0.000 1.022 108 T CA -0.091 61.910 62.100 -0.165 0.000 0.980 108 T CB 0.038 68.737 68.868 -0.281 0.000 1.044 108 T HN -0.102 nan 8.240 nan 0.000 0.501 109 V N 3.372 123.280 119.914 -0.010 0.000 2.479 109 V HA 0.238 4.358 4.120 0.000 0.000 0.281 109 V C 0.563 176.668 176.094 0.019 0.000 1.031 109 V CA -0.262 62.053 62.300 0.024 0.000 1.038 109 V CB 0.707 32.559 31.823 0.049 0.000 0.981 109 V HN 0.311 nan 8.190 nan 0.000 0.478 110 K N 3.376 123.784 120.400 0.013 0.000 2.994 110 K HA 0.330 4.650 4.320 0.000 0.000 0.231 110 K C 0.065 176.671 176.600 0.009 0.000 1.174 110 K CA 0.139 56.429 56.287 0.006 0.000 1.221 110 K CB 0.662 33.161 32.500 -0.002 0.000 1.166 110 K HN 0.595 nan 8.250 nan 0.000 0.453 111 S N -0.149 115.563 115.700 0.020 0.000 2.550 111 S HA 0.263 4.733 4.470 0.000 0.000 0.270 111 S C -0.352 174.267 174.600 0.031 0.000 1.145 111 S CA -0.582 57.629 58.200 0.019 0.000 0.852 111 S CB 1.375 64.584 63.200 0.015 0.000 1.119 111 S HN 0.123 nan 8.310 nan 0.000 0.465 112 D N 1.714 122.128 120.400 0.025 0.000 2.348 112 D HA 0.126 4.766 4.640 0.000 0.000 0.211 112 D C 0.022 176.336 176.300 0.023 0.000 0.998 112 D CA 0.537 54.557 54.000 0.034 0.000 0.873 112 D CB 0.225 41.038 40.800 0.022 0.000 0.925 112 D HN 0.457 nan 8.370 nan 0.000 0.524 113 K N 1.733 122.142 120.400 0.016 0.000 2.436 113 K HA 0.122 4.442 4.320 0.000 0.000 0.275 113 K C -2.463 174.144 176.600 0.012 0.000 0.999 113 K CA -1.281 55.011 56.287 0.009 0.000 0.980 113 K CB 0.235 32.738 32.500 0.004 0.000 0.919 113 K HN -0.112 nan 8.250 nan 0.000 0.484 114 P HA -0.023 nan 4.420 nan 0.000 0.266 114 P C -0.970 176.336 177.300 0.011 0.000 1.215 114 P CA -0.037 63.072 63.100 0.014 0.000 0.763 114 P CB 0.493 32.204 31.700 0.017 0.000 0.806 115 V N 5.733 125.664 119.914 0.028 0.000 2.313 115 V HA 0.202 4.322 4.120 0.000 0.000 0.278 115 V C 0.101 176.230 176.094 0.058 0.000 1.017 115 V CA -0.508 61.808 62.300 0.026 0.000 0.823 115 V CB 1.667 33.532 31.823 0.070 0.000 1.010 115 V HN 0.207 nan 8.190 nan 0.000 0.443 116 V N 5.812 125.724 119.914 -0.002 0.000 2.334 116 V HA 0.453 4.573 4.120 0.000 0.000 0.281 116 V C -0.264 175.817 176.094 -0.022 0.000 1.016 116 V CA -0.528 61.792 62.300 0.034 0.000 0.832 116 V CB 1.177 33.008 31.823 0.012 0.000 0.999 116 V HN 0.621 nan 8.190 nan 0.000 0.439 117 F N 3.707 123.631 119.950 -0.044 0.000 2.429 117 F HA 0.556 5.083 4.527 0.000 0.000 0.348 117 F C 0.319 176.076 175.800 -0.070 0.000 1.109 117 F CA 0.187 58.150 58.000 -0.063 0.000 1.232 117 F CB 1.587 40.519 39.000 -0.113 0.000 1.157 117 F HN 0.320 nan 8.300 nan 0.000 0.564 118 V N 2.924 122.890 119.914 0.087 0.000 2.925 118 V HA 0.934 5.054 4.120 0.000 0.000 0.311 118 V C -1.172 174.962 176.094 0.067 0.000 1.104 118 V CA -0.342 61.982 62.300 0.039 0.000 0.954 118 V CB 1.731 33.560 31.823 0.011 0.000 1.022 118 V HN 0.979 nan 8.190 nan 0.000 0.427 119 A N 4.178 127.021 122.820 0.038 0.000 2.567 119 A HA 1.087 5.407 4.320 0.000 0.000 0.289 119 A C -0.880 176.754 177.584 0.082 0.000 1.177 119 A CA -0.254 51.830 52.037 0.078 0.000 0.694 119 A CB 1.756 20.814 19.000 0.096 0.000 1.292 119 A HN 2.306 nan 8.150 nan 0.000 0.425 120 A N -0.444 122.443 122.820 0.112 0.000 2.488 120 A HA 0.600 4.920 4.320 0.000 0.000 0.298 120 A C 0.025 177.689 177.584 0.133 0.000 1.044 120 A CA -0.442 51.661 52.037 0.110 0.000 0.693 120 A CB 0.964 20.011 19.000 0.079 0.000 1.272 120 A HN 0.693 nan 8.150 nan 0.000 0.402 121 M N 0.565 120.244 119.600 0.132 0.000 2.447 121 M HA 0.113 4.594 4.480 0.000 0.000 0.264 121 M C 0.642 177.001 176.300 0.099 0.000 1.095 121 M CA 1.175 56.550 55.300 0.125 0.000 1.125 121 M CB -0.647 32.022 32.600 0.116 0.000 1.389 121 M HN 0.686 nan 8.290 nan 0.000 0.459 122 R N 0.779 121.324 120.500 0.075 0.000 2.637 122 R HA 0.412 4.752 4.340 0.000 0.000 0.291 122 R C -2.376 173.943 176.300 0.031 0.000 0.963 122 R CA -1.766 54.359 56.100 0.042 0.000 0.901 122 R CB 1.137 31.446 30.300 0.015 0.000 1.160 122 R HN -0.047 nan 8.270 nan 0.000 0.457 123 P HA -0.015 nan 4.420 nan 0.000 0.272 123 P C 0.059 177.336 177.300 -0.039 0.000 1.230 123 P CA 0.064 63.149 63.100 -0.024 0.000 0.788 123 P CB 0.807 32.394 31.700 -0.188 0.000 0.949 124 A N 2.388 125.199 122.820 -0.015 0.000 1.986 124 A HA -0.195 4.125 4.320 0.000 0.000 0.220 124 A C 1.961 179.524 177.584 -0.035 0.000 1.171 124 A CA 2.588 54.616 52.037 -0.014 0.000 0.640 124 A CB -1.955 17.045 19.000 -0.000 0.000 0.811 124 A HN 0.691 nan 8.150 nan 0.000 0.451 125 T N -2.180 112.337 114.554 -0.062 0.000 2.985 125 T HA 0.415 4.765 4.350 0.000 0.000 0.266 125 T C 1.036 175.687 174.700 -0.082 0.000 1.076 125 T CA 0.547 62.604 62.100 -0.071 0.000 1.135 125 T CB -0.640 68.175 68.868 -0.089 0.000 0.890 125 T HN 0.720 nan 8.240 nan 0.000 0.480 126 A N 1.554 124.313 122.820 -0.102 0.000 2.466 126 A HA 0.490 4.810 4.320 0.000 0.000 0.238 126 A C 0.453 178.005 177.584 -0.054 0.000 1.074 126 A CA -0.565 51.417 52.037 -0.092 0.000 0.774 126 A CB -0.397 18.541 19.000 -0.102 0.000 1.015 126 A HN 0.583 nan 8.150 nan 0.000 0.498 127 I N 1.221 121.763 120.570 -0.046 0.000 2.668 127 I HA 0.009 4.179 4.170 0.000 0.000 0.285 127 I C 0.722 176.826 176.117 -0.023 0.000 1.168 127 I CA 0.678 61.960 61.300 -0.031 0.000 1.424 127 I CB -0.009 37.976 38.000 -0.026 0.000 1.377 127 I HN 0.769 nan 8.210 nan 0.000 0.560 128 S N 3.787 119.476 115.700 -0.019 0.000 3.706 128 S HA -0.181 4.289 4.470 0.000 0.000 0.363 128 S C 0.438 175.034 174.600 -0.008 0.000 0.999 128 S CA 0.332 58.524 58.200 -0.013 0.000 1.143 128 S CB -1.196 61.998 63.200 -0.009 0.000 0.902 128 S HN 0.921 nan 8.310 nan 0.000 0.476 129 A N 1.492 124.305 122.820 -0.011 0.000 2.548 129 A HA 0.319 4.639 4.320 0.000 0.000 0.247 129 A C 1.355 178.943 177.584 0.008 0.000 1.067 129 A CA 0.338 52.373 52.037 -0.004 0.000 0.757 129 A CB 0.235 19.229 19.000 -0.010 0.000 0.996 129 A HN 0.597 nan 8.150 nan 0.000 0.504 130 D N 3.259 123.672 120.400 0.022 0.000 2.277 130 D HA -0.067 4.573 4.640 0.000 0.000 0.208 130 D C 1.542 177.864 176.300 0.037 0.000 0.962 130 D CA 1.110 55.129 54.000 0.031 0.000 0.865 130 D CB -0.779 40.049 40.800 0.046 0.000 0.939 130 D HN 0.551 nan 8.370 nan 0.000 0.510 131 G N 2.193 111.016 108.800 0.037 0.000 2.553 131 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 131 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 131 G C -0.530 174.394 174.900 0.041 0.000 1.195 131 G CA 1.110 46.234 45.100 0.040 0.000 0.779 131 G HN 0.344 nan 8.290 nan 0.000 0.577 132 P HA -0.148 nan 4.420 nan 0.000 0.215 132 P C 2.001 179.336 177.300 0.059 0.000 1.157 132 P CA 1.602 64.723 63.100 0.036 0.000 0.874 132 P CB -0.124 31.582 31.700 0.011 0.000 0.790 133 M N -0.926 118.699 119.600 0.042 0.000 2.200 133 M HA -0.061 4.419 4.480 0.000 0.000 0.265 133 M C 1.437 177.801 176.300 0.106 0.000 1.066 133 M CA 1.715 57.053 55.300 0.063 0.000 1.127 133 M CB -1.168 31.444 32.600 0.020 0.000 1.379 133 M HN -0.232 nan 8.290 nan 0.000 0.420 134 N N 0.328 119.070 118.700 0.070 0.000 2.120 134 N HA -0.147 4.593 4.740 0.000 0.000 0.188 134 N C 1.625 177.170 175.510 0.058 0.000 1.024 134 N CA 1.473 54.557 53.050 0.057 0.000 0.852 134 N CB -0.715 37.798 38.487 0.044 0.000 1.003 134 N HN 0.359 nan 8.380 nan 0.000 0.424 135 L N -0.028 121.235 121.223 0.067 0.000 2.056 135 L HA -0.102 4.238 4.340 0.000 0.000 0.207 135 L C 2.104 179.014 176.870 0.066 0.000 1.078 135 L CA 1.438 56.309 54.840 0.053 0.000 0.749 135 L CB -0.907 41.183 42.059 0.051 0.000 0.901 135 L HN 0.192 nan 8.230 nan 0.000 0.433 136 Y N -0.077 120.218 120.300 -0.009 0.000 2.181 136 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 136 Y C 2.251 178.143 175.900 -0.013 0.000 1.146 136 Y CA 1.939 60.033 58.100 -0.010 0.000 1.164 136 Y CB -0.652 37.802 38.460 -0.009 0.000 0.982 136 Y HN 0.200 nan 8.280 nan 0.000 0.515 137 G N -0.344 108.506 108.800 0.084 0.000 2.408 137 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 137 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 137 G C 1.775 176.633 174.900 -0.070 0.000 1.150 137 G CA 0.826 45.922 45.100 -0.006 0.000 0.776 137 G HN 0.593 nan 8.290 nan 0.000 0.542 138 A N 0.135 122.930 122.820 -0.042 0.000 1.898 138 A HA 0.104 4.424 4.320 0.000 0.000 0.216 138 A C 2.582 180.124 177.584 -0.071 0.000 1.181 138 A CA 1.748 53.760 52.037 -0.041 0.000 0.620 138 A CB -0.585 18.401 19.000 -0.023 0.000 0.819 138 A HN 0.240 nan 8.150 nan 0.000 0.442 139 V N 0.255 120.106 119.914 -0.105 0.000 2.427 139 V HA -0.235 3.885 4.120 0.000 0.000 0.248 139 V C 2.522 178.519 176.094 -0.162 0.000 1.051 139 V CA 2.266 64.492 62.300 -0.124 0.000 1.048 139 V CB -0.599 31.146 31.823 -0.129 0.000 0.666 139 V HN 0.672 nan 8.190 nan 0.000 0.456 140 K N -0.014 120.234 120.400 -0.253 0.000 2.057 140 K HA -0.159 4.161 4.320 0.000 0.000 0.207 140 K C 2.072 178.597 176.600 -0.124 0.000 1.049 140 K CA 1.621 57.759 56.287 -0.249 0.000 0.931 140 K CB -0.146 32.143 32.500 -0.352 0.000 0.714 140 K HN 0.333 nan 8.250 nan 0.000 0.440 141 V N 1.174 121.036 119.914 -0.087 0.000 2.358 141 V HA -0.214 3.907 4.120 0.000 0.000 0.246 141 V C 2.405 178.507 176.094 0.014 0.000 1.047 141 V CA 1.969 64.262 62.300 -0.013 0.000 1.035 141 V CB -0.570 31.260 31.823 0.011 0.000 0.658 141 V HN 0.487 nan 8.190 nan 0.000 0.452 142 A N -0.254 122.556 122.820 -0.017 0.000 2.015 142 A HA 0.006 4.326 4.320 0.000 0.000 0.219 142 A C 2.277 179.849 177.584 -0.020 0.000 1.163 142 A CA 1.749 53.778 52.037 -0.014 0.000 0.646 142 A CB -0.508 18.473 19.000 -0.032 0.000 0.806 142 A HN 0.564 nan 8.150 nan 0.000 0.448 143 A N -0.767 122.030 122.820 -0.039 0.000 2.123 143 A HA 0.100 4.420 4.320 0.000 0.000 0.214 143 A C 0.852 178.423 177.584 -0.023 0.000 1.152 143 A CA 0.628 52.642 52.037 -0.039 0.000 0.728 143 A CB -0.203 18.759 19.000 -0.062 0.000 0.814 143 A HN 0.395 nan 8.150 nan 0.000 0.464 144 D N 0.102 120.497 120.400 -0.008 0.000 2.312 144 D HA 0.197 4.837 4.640 0.000 0.000 0.252 144 D C 0.785 177.100 176.300 0.026 0.000 1.150 144 D CA 0.053 54.061 54.000 0.013 0.000 0.870 144 D CB 0.907 41.732 40.800 0.042 0.000 1.153 144 D HN 0.180 nan 8.370 nan 0.000 0.457 145 K N 2.551 122.960 120.400 0.014 0.000 2.288 145 K HA -0.116 4.204 4.320 0.000 0.000 0.201 145 K C 1.218 177.823 176.600 0.008 0.000 1.048 145 K CA 0.335 56.627 56.287 0.008 0.000 0.956 145 K CB 0.135 32.636 32.500 0.001 0.000 0.746 145 K HN 0.270 nan 8.250 nan 0.000 0.461 146 N N 0.552 119.270 118.700 0.029 0.000 2.512 146 N HA -0.046 4.694 4.740 0.000 0.000 0.183 146 N C 0.842 176.325 175.510 -0.046 0.000 1.073 146 N CA 0.727 53.788 53.050 0.018 0.000 0.911 146 N CB 0.122 38.656 38.487 0.079 0.000 0.964 146 N HN -0.076 nan 8.380 nan 0.000 0.447 147 S N -0.305 115.405 115.700 0.016 0.000 2.562 147 S HA 0.147 4.617 4.470 0.000 0.000 0.221 147 S C 0.559 175.110 174.600 -0.081 0.000 0.975 147 S CA -0.063 58.118 58.200 -0.031 0.000 0.918 147 S CB 0.192 63.471 63.200 0.131 0.000 0.772 147 S HN 0.302 nan 8.310 nan 0.000 0.531 148 R N 0.629 121.095 120.500 -0.055 0.000 2.694 148 R HA 0.344 4.684 4.340 0.000 0.000 0.268 148 R C 1.268 177.544 176.300 -0.040 0.000 1.061 148 R CA 0.607 56.687 56.100 -0.033 0.000 1.133 148 R CB -0.001 30.290 30.300 -0.016 0.000 1.020 148 R HN 0.263 nan 8.270 nan 0.000 0.475 149 G N 1.593 110.399 108.800 0.010 0.000 2.225 149 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 149 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 149 G C 0.519 175.470 174.900 0.084 0.000 1.024 149 G CA 0.552 45.699 45.100 0.079 0.000 0.784 149 G HN 0.671 nan 8.290 nan 0.000 0.507 150 R N -0.373 120.090 120.500 -0.062 0.000 2.437 150 R HA 0.460 4.801 4.340 0.000 0.000 0.257 150 R C 1.439 177.471 176.300 -0.446 0.000 0.927 150 R CA 0.390 56.366 56.100 -0.206 0.000 1.078 150 R CB 0.634 30.800 30.300 -0.225 0.000 1.161 150 R HN 1.450 nan 8.270 nan 0.000 0.529 151 G N 0.847 109.352 108.800 -0.492 0.000 2.796 151 G HA2 -0.248 3.712 3.960 0.000 0.000 0.571 151 G HA3 -0.248 3.712 3.960 0.000 0.000 0.571 151 G C -0.395 174.420 174.900 -0.142 0.000 1.370 151 G CA -0.797 44.020 45.100 -0.471 0.000 0.856 151 G HN -0.005 nan 8.290 nan 0.000 0.538 152 V N 0.953 120.833 119.914 -0.056 0.000 2.585 152 V HA 0.390 4.510 4.120 0.000 0.000 0.296 152 V C 1.155 177.274 176.094 0.042 0.000 1.035 152 V CA 0.363 62.687 62.300 0.041 0.000 1.084 152 V CB 0.594 32.471 31.823 0.091 0.000 0.953 152 V HN 0.632 nan 8.190 nan 0.000 0.483 153 L N 5.423 126.702 121.223 0.094 0.000 2.334 153 L HA 0.704 5.044 4.340 0.000 0.000 0.272 153 L C -0.589 176.353 176.870 0.120 0.000 1.020 153 L CA -0.843 54.056 54.840 0.098 0.000 0.812 153 L CB 1.933 44.056 42.059 0.108 0.000 1.264 153 L HN 0.295 nan 8.230 nan 0.000 0.439 154 V N 2.689 122.651 119.914 0.080 0.000 2.443 154 V HA 0.364 4.484 4.120 0.000 0.000 0.293 154 V C -0.373 175.722 176.094 0.002 0.000 1.021 154 V CA -0.559 61.756 62.300 0.026 0.000 0.848 154 V CB 2.108 33.889 31.823 -0.070 0.000 0.998 154 V HN 0.424 nan 8.190 nan 0.000 0.424 155 V N 7.156 127.062 119.914 -0.013 0.000 2.350 155 V HA 0.640 4.760 4.120 0.000 0.000 0.285 155 V C -0.533 175.536 176.094 -0.043 0.000 1.014 155 V CA -0.278 62.008 62.300 -0.022 0.000 0.831 155 V CB 1.363 33.182 31.823 -0.006 0.000 1.000 155 V HN 0.666 nan 8.190 nan 0.000 0.433 156 L N 3.487 124.685 121.223 -0.041 0.000 2.466 156 L HA 0.566 4.906 4.340 0.000 0.000 0.258 156 L C 0.254 177.129 176.870 0.009 0.000 0.973 156 L CA -0.564 54.276 54.840 0.000 0.000 0.826 156 L CB 1.846 43.921 42.059 0.027 0.000 1.372 156 L HN 0.558 nan 8.230 nan 0.000 0.409 157 N N 1.963 120.678 118.700 0.025 0.000 2.727 157 N HA -0.226 4.514 4.740 0.000 0.000 0.249 157 N C -0.346 175.135 175.510 -0.048 0.000 1.048 157 N CA 1.199 54.254 53.050 0.008 0.000 0.714 157 N CB -0.839 37.672 38.487 0.040 0.000 0.959 157 N HN 0.798 nan 8.380 nan 0.000 0.544 158 D N -2.814 117.559 120.400 -0.044 0.000 3.059 158 D HA -0.227 4.413 4.640 0.000 0.000 0.220 158 D C -0.484 175.728 176.300 -0.147 0.000 1.169 158 D CA 1.051 55.013 54.000 -0.064 0.000 0.902 158 D CB -0.561 40.210 40.800 -0.047 0.000 1.116 158 D HN 0.512 nan 8.370 nan 0.000 0.417 159 R N 0.068 120.445 120.500 -0.206 0.000 2.711 159 R HA 0.693 5.033 4.340 0.000 0.000 0.284 159 R C 0.404 176.603 176.300 -0.169 0.000 0.968 159 R CA -0.747 55.127 56.100 -0.376 0.000 0.924 159 R CB 1.142 30.939 30.300 -0.838 0.000 1.162 159 R HN 0.057 nan 8.270 nan 0.000 0.465 160 I N 1.308 121.827 120.570 -0.085 0.000 2.405 160 I HA 0.352 4.522 4.170 0.000 0.000 0.280 160 I C 0.620 176.868 176.117 0.218 0.000 1.027 160 I CA -0.575 60.763 61.300 0.064 0.000 1.161 160 I CB 1.850 39.888 38.000 0.063 0.000 1.300 160 I HN 0.543 nan 8.210 nan 0.000 0.463 161 G N 3.072 112.018 108.800 0.243 0.000 2.410 161 G HA2 0.414 4.375 3.960 0.000 0.000 0.330 161 G HA3 0.414 4.375 3.960 0.000 0.000 0.330 161 G C -0.543 174.476 174.900 0.198 0.000 1.142 161 G CA -0.386 44.907 45.100 0.322 0.000 0.902 161 G HN 0.452 nan 8.290 nan 0.000 0.491 162 S N 0.036 115.854 115.700 0.198 0.000 2.565 162 S HA 0.398 4.868 4.470 0.000 0.000 0.276 162 S C 1.667 176.282 174.600 0.024 0.000 1.326 162 S CA 0.165 58.416 58.200 0.085 0.000 1.045 162 S CB 1.008 64.246 63.200 0.063 0.000 0.918 162 S HN 1.061 nan 8.310 nan 0.000 0.505 163 A N 4.466 127.274 122.820 -0.021 0.000 2.070 163 A HA -0.052 4.269 4.320 0.000 0.000 0.220 163 A C 2.041 179.615 177.584 -0.017 0.000 1.159 163 A CA 1.589 53.618 52.037 -0.013 0.000 0.656 163 A CB -0.485 18.514 19.000 -0.001 0.000 0.800 163 A HN 0.834 nan 8.150 nan 0.000 0.453 164 R N -1.394 119.008 120.500 -0.165 0.000 2.153 164 R HA 0.056 4.396 4.340 0.000 0.000 0.218 164 R C 0.876 176.866 176.300 -0.516 0.000 1.072 164 R CA 1.642 57.484 56.100 -0.431 0.000 0.990 164 R CB -0.449 29.452 30.300 -0.664 0.000 0.889 164 R HN 0.460 nan 8.270 nan 0.000 0.452 165 F N -1.287 118.644 119.950 -0.031 0.000 2.592 165 F HA 0.363 4.890 4.527 0.000 0.000 0.280 165 F C 0.645 176.437 175.800 -0.014 0.000 1.083 165 F CA -1.027 56.951 58.000 -0.037 0.000 1.365 165 F CB -0.423 38.563 39.000 -0.023 0.000 1.100 165 F HN -0.174 nan 8.300 nan 0.000 0.633 166 I N 1.401 122.095 120.570 0.206 0.000 2.648 166 I HA 0.235 4.405 4.170 0.000 0.000 0.284 166 I C 0.423 176.674 176.117 0.223 0.000 1.153 166 I CA 0.174 61.604 61.300 0.217 0.000 1.426 166 I CB 0.258 38.408 38.000 0.249 0.000 1.381 166 I HN 0.211 nan 8.210 nan 0.000 0.571 167 S N 5.818 121.670 115.700 0.254 0.000 2.570 167 S HA 0.447 4.917 4.470 0.000 0.000 0.270 167 S C -0.721 173.864 174.600 -0.025 0.000 1.149 167 S CA -1.176 57.137 58.200 0.188 0.000 0.837 167 S CB 1.076 64.314 63.200 0.064 0.000 1.124 167 S HN 0.591 nan 8.310 nan 0.000 0.465 168 K N 1.479 121.701 120.400 -0.298 0.000 2.315 168 K HA 0.217 4.537 4.320 0.000 0.000 0.291 168 K C 1.188 177.600 176.600 -0.314 0.000 1.074 168 K CA 0.440 56.289 56.287 -0.731 0.000 0.936 168 K CB 0.004 32.140 32.500 -0.606 0.000 1.049 168 K HN 0.815 nan 8.250 nan 0.000 0.471 169 T N 0.526 114.927 114.554 -0.256 0.000 3.057 169 T HA 0.033 4.383 4.350 0.000 0.000 0.254 169 T C 0.545 175.181 174.700 -0.106 0.000 1.094 169 T CA -0.082 61.943 62.100 -0.125 0.000 1.088 169 T CB 0.069 68.894 68.868 -0.072 0.000 0.934 169 T HN 0.404 nan 8.240 nan 0.000 0.497 170 N N -0.126 118.491 118.700 -0.138 0.000 2.225 170 N HA 0.562 5.302 4.740 0.000 0.000 0.298 170 N C 0.895 176.344 175.510 -0.101 0.000 1.076 170 N CA 0.083 53.078 53.050 -0.092 0.000 0.792 170 N CB 2.187 40.636 38.487 -0.063 0.000 1.498 170 N HN 0.088 nan 8.380 nan 0.000 0.474 171 A N 1.863 124.643 122.820 -0.066 0.000 1.969 171 A HA -0.019 4.301 4.320 0.000 0.000 0.218 171 A C 1.136 178.700 177.584 -0.034 0.000 1.169 171 A CA 1.615 53.620 52.037 -0.053 0.000 0.635 171 A CB 0.005 18.982 19.000 -0.039 0.000 0.810 171 A HN 0.601 nan 8.150 nan 0.000 0.445 172 S N -1.480 114.206 115.700 -0.024 0.000 2.893 172 S HA 0.136 4.606 4.470 0.000 0.000 0.258 172 S C 0.366 174.972 174.600 0.009 0.000 1.034 172 S CA 0.191 58.391 58.200 0.000 0.000 1.167 172 S CB 0.363 63.568 63.200 0.007 0.000 1.137 172 S HN 0.760 nan 8.310 nan 0.000 0.650 173 T N -0.271 114.282 114.554 -0.001 0.000 2.934 173 T HA 0.604 4.954 4.350 0.000 0.000 0.283 173 T C 1.225 175.946 174.700 0.035 0.000 1.005 173 T CA -0.771 61.337 62.100 0.013 0.000 1.041 173 T CB 0.792 69.665 68.868 0.007 0.000 1.042 173 T HN 0.017 nan 8.240 nan 0.000 0.505 174 L N 0.658 121.910 121.223 0.048 0.000 2.141 174 L HA 0.013 4.353 4.340 0.000 0.000 0.209 174 L C 1.985 178.914 176.870 0.099 0.000 1.094 174 L CA 1.280 56.164 54.840 0.074 0.000 0.763 174 L CB -0.393 41.699 42.059 0.056 0.000 0.908 174 L HN 0.819 nan 8.230 nan 0.000 0.437 175 D N -1.962 118.484 120.400 0.077 0.000 2.370 175 D HA -0.089 4.551 4.640 0.000 0.000 0.230 175 D C 1.641 178.000 176.300 0.098 0.000 1.143 175 D CA 0.309 54.368 54.000 0.098 0.000 0.834 175 D CB 0.033 40.879 40.800 0.076 0.000 0.944 175 D HN 0.013 nan 8.370 nan 0.000 0.504 176 T N -0.310 114.270 114.554 0.042 0.000 2.759 176 T HA -0.145 4.205 4.350 0.000 0.000 0.269 176 T C 0.306 174.908 174.700 -0.163 0.000 1.042 176 T CA 0.620 62.657 62.100 -0.105 0.000 1.140 176 T CB -0.517 68.204 68.868 -0.244 0.000 0.864 176 T HN 0.091 nan 8.240 nan 0.000 0.455 177 F N 2.895 122.911 119.950 0.111 0.000 2.468 177 F HA 0.413 4.940 4.527 0.000 0.000 0.356 177 F C 0.718 176.658 175.800 0.234 0.000 1.167 177 F CA -0.141 57.946 58.000 0.146 0.000 1.135 177 F CB 0.295 39.382 39.000 0.145 0.000 1.197 177 F HN -0.005 nan 8.300 nan 0.000 0.569 178 K N 1.853 122.392 120.400 0.232 0.000 2.466 178 K HA 0.910 5.230 4.320 0.000 0.000 0.260 178 K C -1.113 175.476 176.600 -0.019 0.000 1.011 178 K CA -1.414 54.931 56.287 0.097 0.000 0.871 178 K CB 2.378 34.903 32.500 0.042 0.000 1.404 178 K HN 0.340 nan 8.250 nan 0.000 0.450 179 A N 1.906 124.611 122.820 -0.192 0.000 3.007 179 A HA 0.295 4.615 4.320 0.000 0.000 0.314 179 A C -2.196 175.264 177.584 -0.207 0.000 1.153 179 A CA -1.102 50.847 52.037 -0.147 0.000 0.780 179 A CB 0.337 19.273 19.000 -0.107 0.000 1.258 179 A HN 0.435 nan 8.150 nan 0.000 0.460 180 P HA -0.215 nan 4.420 nan 0.000 0.217 180 P C 0.810 178.029 177.300 -0.136 0.000 1.151 180 P CA 1.504 64.530 63.100 -0.123 0.000 0.849 180 P CB 0.423 32.077 31.700 -0.077 0.000 0.787 181 E N -0.620 119.488 120.200 -0.154 0.000 2.385 181 E HA -0.039 4.311 4.350 0.000 0.000 0.194 181 E C 1.275 177.724 176.600 -0.252 0.000 1.013 181 E CA 0.717 57.015 56.400 -0.170 0.000 0.866 181 E CB 0.130 29.741 29.700 -0.148 0.000 0.832 181 E HN 0.411 nan 8.360 nan 0.000 0.500 182 E N -0.576 119.422 120.200 -0.337 0.000 2.485 182 E HA 0.254 4.604 4.350 0.000 0.000 0.213 182 E C 0.845 177.277 176.600 -0.280 0.000 0.923 182 E CA 0.460 56.587 56.400 -0.456 0.000 1.054 182 E CB 0.948 30.021 29.700 -1.046 0.000 1.077 182 E HN 0.185 nan 8.360 nan 0.000 0.509 183 G N 0.472 109.101 108.800 -0.284 0.000 2.569 183 G HA2 -0.304 3.656 3.960 0.000 0.000 0.259 183 G HA3 -0.304 3.656 3.960 0.000 0.000 0.259 183 G C -0.788 173.885 174.900 -0.379 0.000 1.263 183 G CA -0.042 44.856 45.100 -0.338 0.000 0.928 183 G HN 0.127 nan 8.290 nan 0.000 0.572 184 Y N -0.586 119.757 120.300 0.072 0.000 2.509 184 Y HA 0.641 5.191 4.550 0.000 0.000 0.341 184 Y C 1.578 177.556 175.900 0.130 0.000 1.038 184 Y CA -0.839 57.325 58.100 0.107 0.000 1.089 184 Y CB 1.503 40.015 38.460 0.087 0.000 1.241 184 Y HN 0.389 nan 8.280 nan 0.000 0.468 185 L N 1.213 122.639 121.223 0.338 0.000 2.141 185 L HA 0.136 4.476 4.340 0.000 0.000 0.209 185 L C 1.000 178.092 176.870 0.369 0.000 1.094 185 L CA 1.182 56.211 54.840 0.315 0.000 0.763 185 L CB -0.288 41.955 42.059 0.306 0.000 0.908 185 L HN 0.841 nan 8.230 nan 0.000 0.437 186 G N -1.112 107.852 108.800 0.273 0.000 2.559 186 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 186 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 186 G C -1.711 173.181 174.900 -0.013 0.000 1.424 186 G CA -0.045 45.102 45.100 0.079 0.000 0.786 186 G HN -0.151 nan 8.290 nan 0.000 0.485 187 V N -2.326 117.556 119.914 -0.054 0.000 2.962 187 V HA 0.820 4.940 4.120 0.000 0.000 0.313 187 V C -0.607 175.478 176.094 -0.015 0.000 1.099 187 V CA -1.204 61.059 62.300 -0.062 0.000 0.971 187 V CB 1.930 33.723 31.823 -0.050 0.000 1.028 187 V HN 0.753 nan 8.190 nan 0.000 0.430 188 I N 4.267 124.824 120.570 -0.020 0.000 2.371 188 I HA 0.501 4.671 4.170 0.000 0.000 0.282 188 I C -1.038 175.122 176.117 0.071 0.000 1.031 188 I CA -0.246 61.071 61.300 0.027 0.000 1.180 188 I CB 1.214 39.211 38.000 -0.004 0.000 1.336 188 I HN 0.382 nan 8.210 nan 0.000 0.467 189 I N 4.702 125.371 120.570 0.165 0.000 2.436 189 I HA 0.357 4.527 4.170 0.000 0.000 0.289 189 I C 0.968 177.190 176.117 0.174 0.000 1.010 189 I CA -0.555 60.819 61.300 0.123 0.000 1.098 189 I CB 1.245 39.257 38.000 0.020 0.000 1.266 189 I HN 0.810 nan 8.210 nan 0.000 0.434 190 G N 5.211 114.070 108.800 0.098 0.000 2.295 190 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 190 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 190 G C 0.496 175.451 174.900 0.092 0.000 1.055 190 G CA 0.724 45.875 45.100 0.085 0.000 0.922 190 G HN 0.905 nan 8.290 nan 0.000 0.503 191 D N -1.767 118.695 120.400 0.103 0.000 2.772 191 D HA -0.160 4.480 4.640 0.000 0.000 0.233 191 D C 0.382 176.719 176.300 0.061 0.000 1.143 191 D CA 2.140 56.216 54.000 0.126 0.000 0.700 191 D CB -0.858 40.017 40.800 0.126 0.000 1.076 191 D HN 0.928 nan 8.370 nan 0.000 0.430 192 K N -0.176 120.247 120.400 0.038 0.000 2.498 192 K HA 0.537 4.857 4.320 0.000 0.000 0.254 192 K C -0.277 176.219 176.600 -0.173 0.000 0.933 192 K CA -0.827 55.398 56.287 -0.104 0.000 0.806 192 K CB 1.629 34.024 32.500 -0.175 0.000 1.301 192 K HN 0.003 nan 8.250 nan 0.000 0.432 193 I N 2.888 123.279 120.570 -0.298 0.000 2.342 193 I HA 0.236 4.406 4.170 0.000 0.000 0.291 193 I C -0.900 174.941 176.117 -0.460 0.000 1.010 193 I CA -0.556 60.557 61.300 -0.311 0.000 1.308 193 I CB 0.505 38.325 38.000 -0.300 0.000 1.400 193 I HN 0.474 nan 8.210 nan 0.000 0.488 194 Y N 5.839 126.007 120.300 -0.221 0.000 2.686 194 Y HA 0.362 4.913 4.550 0.000 0.000 0.331 194 Y C -0.528 175.286 175.900 -0.144 0.000 0.996 194 Y CA -0.650 57.377 58.100 -0.122 0.000 1.293 194 Y CB 0.487 38.913 38.460 -0.058 0.000 1.092 194 Y HN 0.380 nan 8.280 nan 0.000 0.524 195 Y N 2.427 122.801 120.300 0.123 0.000 2.377 195 Y HA 0.082 4.632 4.550 0.000 0.000 0.330 195 Y C 1.243 177.211 175.900 0.112 0.000 1.108 195 Y CA 0.481 58.642 58.100 0.102 0.000 1.308 195 Y CB 1.001 39.498 38.460 0.062 0.000 1.216 195 Y HN 0.629 nan 8.280 nan 0.000 0.518 196 Q N 0.877 120.850 119.800 0.288 0.000 2.471 196 Q HA 0.106 4.446 4.340 0.000 0.000 0.259 196 Q C -0.043 176.053 176.000 0.160 0.000 0.850 196 Q CA 0.440 56.358 55.803 0.191 0.000 0.981 196 Q CB 1.117 29.947 28.738 0.153 0.000 1.180 196 Q HN 0.758 nan 8.270 nan 0.000 0.571 197 T N -1.157 113.505 114.554 0.180 0.000 2.906 197 T HA 0.681 5.031 4.350 0.000 0.000 0.295 197 T C -0.715 174.064 174.700 0.132 0.000 1.075 197 T CA -0.924 61.258 62.100 0.137 0.000 1.005 197 T CB 2.554 71.495 68.868 0.120 0.000 1.136 197 T HN -0.065 nan 8.240 nan 0.000 0.498 198 R N 0.517 121.078 120.500 0.102 0.000 2.670 198 R HA 0.537 4.877 4.340 0.000 0.000 0.289 198 R C -0.973 175.400 176.300 0.121 0.000 0.965 198 R CA -1.108 55.040 56.100 0.079 0.000 0.899 198 R CB 1.880 32.209 30.300 0.049 0.000 1.173 198 R HN 0.595 nan 8.270 nan 0.000 0.456 199 L N 2.517 123.804 121.223 0.107 0.000 2.500 199 L HA 0.034 4.374 4.340 0.000 0.000 0.272 199 L C 0.026 176.995 176.870 0.165 0.000 1.149 199 L CA 0.658 55.586 54.840 0.146 0.000 0.897 199 L CB 0.207 42.261 42.059 -0.008 0.000 1.178 199 L HN 0.510 nan 8.230 nan 0.000 0.473 200 D N 4.546 125.062 120.400 0.193 0.000 3.168 200 D HA 0.213 4.853 4.640 0.000 0.000 0.255 200 D C -0.586 175.790 176.300 0.127 0.000 1.314 200 D CA 0.068 54.152 54.000 0.141 0.000 0.900 200 D CB -0.021 40.853 40.800 0.123 0.000 1.072 200 D HN 0.345 nan 8.370 nan 0.000 0.487 201 K N -0.608 119.861 120.400 0.116 0.000 2.466 201 K HA 0.388 4.708 4.320 0.000 0.000 0.260 201 K C -0.766 175.831 176.600 -0.006 0.000 1.011 201 K CA -1.016 55.300 56.287 0.049 0.000 0.871 201 K CB 1.788 34.319 32.500 0.051 0.000 1.404 201 K HN -0.206 nan 8.250 nan 0.000 0.450 202 V N 2.694 122.484 119.914 -0.208 0.000 2.508 202 V HA 0.176 4.296 4.120 0.000 0.000 0.281 202 V C -0.114 175.889 176.094 -0.151 0.000 1.041 202 V CA 0.006 62.080 62.300 -0.376 0.000 1.016 202 V CB -0.234 31.083 31.823 -0.844 0.000 0.984 202 V HN 0.907 nan 8.190 nan 0.000 0.478 203 H N 0.773 119.802 119.070 -0.068 0.000 3.008 203 H HA 0.657 5.213 4.556 0.000 0.000 0.354 203 H C 0.546 175.882 175.328 0.014 0.000 1.252 203 H CA -0.150 55.905 56.048 0.010 0.000 1.117 203 H CB 1.032 30.787 29.762 -0.012 0.000 1.857 203 H HN 0.719 nan 8.280 nan 0.000 0.547 204 T N -1.655 113.015 114.554 0.195 0.000 13.579 204 T HA -0.423 3.927 4.350 0.000 0.000 0.417 204 T C 1.837 176.555 174.700 0.030 0.000 1.443 204 T CA 3.881 66.053 62.100 0.120 0.000 2.337 204 T CB -2.572 66.411 68.868 0.193 0.000 2.774 204 T HN 1.383 nan 8.240 nan 0.000 0.496 205 T N 0.487 115.041 114.554 -0.001 0.000 2.833 205 T HA -0.055 4.295 4.350 0.000 0.000 0.269 205 T C 1.959 176.625 174.700 -0.058 0.000 1.054 205 T CA 1.640 63.722 62.100 -0.030 0.000 1.135 205 T CB -0.472 68.376 68.868 -0.033 0.000 0.869 205 T HN 0.803 nan 8.240 nan 0.000 0.466 206 R N 1.084 121.520 120.500 -0.106 0.000 2.317 206 R HA 0.332 4.672 4.340 0.000 0.000 0.208 206 R C 1.000 177.269 176.300 -0.052 0.000 0.914 206 R CA -0.102 55.932 56.100 -0.109 0.000 1.060 206 R CB 0.183 30.374 30.300 -0.182 0.000 1.015 206 R HN 0.299 nan 8.270 nan 0.000 0.498 207 S N 0.534 116.244 115.700 0.017 0.000 2.565 207 S HA 0.086 4.556 4.470 0.000 0.000 0.276 207 S C 1.330 175.905 174.600 -0.042 0.000 1.326 207 S CA -0.685 57.605 58.200 0.151 0.000 1.045 207 S CB 1.349 64.680 63.200 0.218 0.000 0.918 207 S HN 0.155 nan 8.310 nan 0.000 0.505 208 V N 2.754 122.523 119.914 -0.242 0.000 3.608 208 V HA 0.422 4.542 4.120 0.000 0.000 0.269 208 V C 0.013 175.800 176.094 -0.512 0.000 1.245 208 V CA 0.072 62.140 62.300 -0.388 0.000 1.138 208 V CB -1.101 30.480 31.823 -0.403 0.000 0.841 208 V HN 0.653 nan 8.190 nan 0.000 0.451 209 F N 2.374 122.161 119.950 -0.272 0.000 2.444 209 F HA 0.634 5.161 4.527 0.000 0.000 0.360 209 F C 0.222 175.884 175.800 -0.230 0.000 1.106 209 F CA -0.699 57.106 58.000 -0.325 0.000 1.170 209 F CB 0.409 39.113 39.000 -0.493 0.000 1.113 209 F HN 0.060 nan 8.300 nan 0.000 0.521 210 D N 2.562 122.948 120.400 -0.023 0.000 2.593 210 D HA 0.383 5.024 4.640 0.000 0.000 0.251 210 D C -0.082 176.204 176.300 -0.024 0.000 1.140 210 D CA -0.498 53.482 54.000 -0.033 0.000 0.855 210 D CB 1.884 42.664 40.800 -0.033 0.000 1.267 210 D HN 0.283 nan 8.370 nan 0.000 0.532 211 V N 1.296 121.196 119.914 -0.023 0.000 3.085 211 V HA 0.235 4.355 4.120 0.000 0.000 0.345 211 V C 1.325 177.438 176.094 0.032 0.000 1.397 211 V CA -0.068 62.237 62.300 0.009 0.000 1.165 211 V CB -0.048 31.792 31.823 0.028 0.000 1.153 211 V HN 0.460 nan 8.190 nan 0.000 0.495 212 T N 1.623 116.188 114.554 0.019 0.000 2.746 212 T HA -0.149 4.201 4.350 0.000 0.000 0.267 212 T C 1.324 176.037 174.700 0.022 0.000 1.039 212 T CA 2.604 64.717 62.100 0.022 0.000 1.142 212 T CB -0.425 68.450 68.868 0.012 0.000 0.866 212 T HN 0.736 nan 8.240 nan 0.000 0.444 213 N N 0.582 119.292 118.700 0.018 0.000 2.279 213 N HA 0.242 4.982 4.740 0.000 0.000 0.226 213 N C -0.983 174.540 175.510 0.022 0.000 1.126 213 N CA -0.276 52.785 53.050 0.018 0.000 0.846 213 N CB 0.756 39.250 38.487 0.012 0.000 1.050 213 N HN 0.118 nan 8.380 nan 0.000 0.502 214 V N 1.120 121.052 119.914 0.030 0.000 2.370 214 V HA 0.128 4.248 4.120 0.000 0.000 0.279 214 V C 0.100 176.219 176.094 0.041 0.000 1.029 214 V CA -0.356 61.965 62.300 0.036 0.000 0.870 214 V CB 1.587 33.436 31.823 0.043 0.000 0.984 214 V HN 0.120 nan 8.190 nan 0.000 0.451 215 D N 2.616 123.037 120.400 0.034 0.000 2.277 215 D HA 0.103 4.743 4.640 0.000 0.000 0.209 215 D C 0.741 177.060 176.300 0.032 0.000 0.970 215 D CA 0.904 54.923 54.000 0.031 0.000 0.874 215 D CB 0.519 41.333 40.800 0.023 0.000 0.982 215 D HN 0.472 nan 8.370 nan 0.000 0.504 216 K N 0.478 120.899 120.400 0.035 0.000 2.535 216 K HA 0.368 4.688 4.320 0.000 0.000 0.250 216 K C -1.231 175.395 176.600 0.044 0.000 0.948 216 K CA -0.490 55.818 56.287 0.036 0.000 0.796 216 K CB 1.498 34.015 32.500 0.029 0.000 1.216 216 K HN -0.146 nan 8.250 nan 0.000 0.432 217 L N 4.583 125.838 121.223 0.053 0.000 2.375 217 L HA 0.426 4.766 4.340 0.000 0.000 0.271 217 L C -1.924 174.976 176.870 0.050 0.000 1.107 217 L CA -2.075 52.802 54.840 0.061 0.000 0.806 217 L CB 0.690 42.807 42.059 0.096 0.000 1.146 217 L HN 0.547 nan 8.230 nan 0.000 0.447 218 P HA 0.080 nan 4.420 nan 0.000 0.269 218 P C -0.910 176.419 177.300 0.049 0.000 1.209 218 P CA -0.291 62.837 63.100 0.046 0.000 0.776 218 P CB 0.604 32.332 31.700 0.046 0.000 0.876 219 A N 2.776 125.625 122.820 0.049 0.000 2.409 219 A HA 0.455 4.775 4.320 0.000 0.000 0.267 219 A C -0.358 177.258 177.584 0.053 0.000 1.127 219 A CA -0.127 51.938 52.037 0.047 0.000 0.795 219 A CB -0.048 18.980 19.000 0.047 0.000 1.061 219 A HN 0.371 nan 8.150 nan 0.000 0.502 220 V N 4.030 123.975 119.914 0.052 0.000 2.577 220 V HA 0.327 4.447 4.120 0.000 0.000 0.303 220 V C -0.895 175.230 176.094 0.051 0.000 1.042 220 V CA -0.839 61.497 62.300 0.060 0.000 0.872 220 V CB 1.852 33.719 31.823 0.073 0.000 0.998 220 V HN 0.924 nan 8.190 nan 0.000 0.423 221 D N 3.305 123.734 120.400 0.048 0.000 2.326 221 D HA 0.650 5.290 4.640 0.000 0.000 0.251 221 D C -0.446 175.881 176.300 0.044 0.000 1.023 221 D CA -0.194 53.825 54.000 0.032 0.000 0.966 221 D CB 2.299 43.106 40.800 0.012 0.000 1.156 221 D HN 0.359 nan 8.370 nan 0.000 0.494 222 I N 1.612 122.204 120.570 0.037 0.000 2.410 222 I HA 0.345 4.515 4.170 0.000 0.000 0.286 222 I C -0.364 175.783 176.117 0.051 0.000 1.009 222 I CA -0.558 60.777 61.300 0.058 0.000 1.111 222 I CB 1.352 39.393 38.000 0.068 0.000 1.262 222 I HN 0.053 nan 8.210 nan 0.000 0.443 223 I N 6.065 126.670 120.570 0.059 0.000 2.378 223 I HA 0.269 4.439 4.170 0.000 0.000 0.291 223 I C -0.604 175.628 176.117 0.191 0.000 0.992 223 I CA -0.797 60.527 61.300 0.040 0.000 1.154 223 I CB 1.430 39.272 38.000 -0.264 0.000 1.315 223 I HN 0.435 nan 8.210 nan 0.000 0.448 224 Y N 4.478 124.837 120.300 0.100 0.000 2.336 224 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 224 Y C 0.743 176.798 175.900 0.258 0.000 1.211 224 Y CA -0.126 58.059 58.100 0.142 0.000 1.346 224 Y CB 1.402 39.962 38.460 0.165 0.000 1.271 224 Y HN 0.552 nan 8.280 nan 0.000 0.538 225 G N 5.042 113.691 108.800 -0.252 0.000 2.335 225 G HA2 0.502 4.462 3.960 0.000 0.000 0.316 225 G HA3 0.502 4.462 3.960 0.000 0.000 0.316 225 G C -1.980 172.942 174.900 0.038 0.000 1.129 225 G CA -0.371 44.681 45.100 -0.081 0.000 0.899 225 G HN 0.746 nan 8.290 nan 0.000 0.448 226 Y N -1.363 118.958 120.300 0.035 0.000 2.750 226 Y HA 0.522 5.072 4.550 0.000 0.000 0.335 226 Y C -0.245 175.692 175.900 0.063 0.000 1.252 226 Y CA -1.604 56.532 58.100 0.059 0.000 1.064 226 Y CB 0.705 39.258 38.460 0.157 0.000 1.321 226 Y HN 0.449 nan 8.280 nan 0.000 0.451 227 Q N 1.721 121.648 119.800 0.211 0.000 2.300 227 Q HA 0.110 4.450 4.340 0.000 0.000 0.280 227 Q C -0.700 175.356 176.000 0.093 0.000 1.033 227 Q CA 1.090 56.958 55.803 0.108 0.000 0.903 227 Q CB 0.104 28.913 28.738 0.118 0.000 1.195 227 Q HN 0.730 nan 8.270 nan 0.000 0.386 228 D N 1.283 121.682 120.400 -0.002 0.000 2.870 228 D HA -0.140 4.500 4.640 0.000 0.000 0.228 228 D C -0.761 175.460 176.300 -0.131 0.000 1.147 228 D CA 1.072 55.063 54.000 -0.015 0.000 0.757 228 D CB -0.960 39.880 40.800 0.067 0.000 1.091 228 D HN 0.723 nan 8.370 nan 0.000 0.429 229 D N 0.480 120.653 120.400 -0.378 0.000 2.417 229 D HA 0.173 4.813 4.640 0.000 0.000 0.250 229 D C -2.181 173.925 176.300 -0.323 0.000 1.166 229 D CA -1.080 52.516 54.000 -0.674 0.000 0.881 229 D CB 0.523 40.806 40.800 -0.862 0.000 1.164 229 D HN 0.082 nan 8.370 nan 0.000 0.467 230 P HA 0.040 nan 4.420 nan 0.000 0.271 230 P C 0.369 177.486 177.300 -0.304 0.000 1.216 230 P CA -0.139 62.677 63.100 -0.473 0.000 0.771 230 P CB 1.191 32.210 31.700 -1.135 0.000 0.864 231 E N 2.580 122.685 120.200 -0.159 0.000 2.285 231 E HA -0.167 4.183 4.350 0.000 0.000 0.194 231 E C 1.221 177.909 176.600 0.146 0.000 0.997 231 E CA 0.558 56.990 56.400 0.053 0.000 0.845 231 E CB -0.306 29.402 29.700 0.013 0.000 0.782 231 E HN 0.545 nan 8.360 nan 0.000 0.491 232 Y N -1.063 119.315 120.300 0.131 0.000 2.574 232 Y HA -0.041 4.509 4.550 0.000 0.000 0.294 232 Y C 1.825 177.781 175.900 0.093 0.000 1.142 232 Y CA 0.348 58.511 58.100 0.103 0.000 1.314 232 Y CB -0.393 38.109 38.460 0.070 0.000 0.991 232 Y HN 0.008 nan 8.280 nan 0.000 0.555 233 M N -0.417 119.195 119.600 0.020 0.000 2.175 233 M HA -0.132 4.348 4.480 0.000 0.000 0.264 233 M C 1.520 177.776 176.300 -0.074 0.000 1.063 233 M CA 1.440 56.715 55.300 -0.043 0.000 1.119 233 M CB -1.259 31.200 32.600 -0.235 0.000 1.377 233 M HN 0.435 nan 8.290 nan 0.000 0.415 234 Y N 0.840 121.159 120.300 0.031 0.000 2.263 234 Y HA -0.172 4.378 4.550 0.000 0.000 0.292 234 Y C 2.233 178.169 175.900 0.060 0.000 1.130 234 Y CA 0.913 59.031 58.100 0.031 0.000 1.179 234 Y CB -0.643 37.809 38.460 -0.014 0.000 0.998 234 Y HN 0.276 nan 8.280 nan 0.000 0.532 235 D N -0.078 120.462 120.400 0.234 0.000 2.178 235 D HA -0.152 4.488 4.640 0.000 0.000 0.201 235 D C 2.227 178.624 176.300 0.162 0.000 0.980 235 D CA 1.327 55.432 54.000 0.175 0.000 0.842 235 D CB -0.386 40.519 40.800 0.176 0.000 0.948 235 D HN 0.361 nan 8.370 nan 0.000 0.472 236 A N 0.466 123.394 122.820 0.180 0.000 1.930 236 A HA -0.111 4.209 4.320 0.000 0.000 0.217 236 A C 2.450 180.173 177.584 0.233 0.000 1.175 236 A CA 1.527 53.691 52.037 0.212 0.000 0.627 236 A CB -0.412 18.690 19.000 0.171 0.000 0.815 236 A HN 0.135 nan 8.150 nan 0.000 0.443 237 S N -0.117 115.668 115.700 0.141 0.000 2.368 237 S HA -0.081 4.389 4.470 0.000 0.000 0.224 237 S C 1.802 176.486 174.600 0.140 0.000 1.029 237 S CA 1.408 59.680 58.200 0.120 0.000 0.988 237 S CB -0.459 62.785 63.200 0.073 0.000 0.838 237 S HN 0.542 nan 8.310 nan 0.000 0.462 238 I N 1.456 122.103 120.570 0.129 0.000 2.226 238 I HA -0.200 3.970 4.170 0.000 0.000 0.245 238 I C 2.530 178.693 176.117 0.076 0.000 1.100 238 I CA 1.193 62.552 61.300 0.098 0.000 1.374 238 I CB -0.271 37.782 38.000 0.089 0.000 1.057 238 I HN 0.231 nan 8.210 nan 0.000 0.413 239 K N 0.321 120.765 120.400 0.074 0.000 2.097 239 K HA -0.193 4.127 4.320 0.000 0.000 0.206 239 K C 1.905 178.448 176.600 -0.096 0.000 1.049 239 K CA 1.379 57.654 56.287 -0.019 0.000 0.933 239 K CB -0.082 32.389 32.500 -0.050 0.000 0.717 239 K HN 0.451 nan 8.250 nan 0.000 0.442 240 H N -0.848 118.243 119.070 0.035 0.000 2.547 240 H HA 0.070 4.626 4.556 0.000 0.000 0.266 240 H C 0.548 175.894 175.328 0.030 0.000 0.988 240 H CA 0.728 56.794 56.048 0.029 0.000 1.147 240 H CB 0.390 30.169 29.762 0.028 0.000 1.365 240 H HN 0.516 nan 8.280 nan 0.000 0.589 241 G N 2.054 110.918 108.800 0.108 0.000 2.314 241 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 241 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 241 G C 0.534 175.483 174.900 0.081 0.000 1.059 241 G CA 0.425 45.571 45.100 0.076 0.000 0.982 241 G HN 0.389 nan 8.290 nan 0.000 0.505 242 V N -2.711 117.257 119.914 0.090 0.000 2.924 242 V HA 0.626 4.746 4.120 0.000 0.000 0.305 242 V C 1.320 177.455 176.094 0.068 0.000 1.073 242 V CA -0.117 62.228 62.300 0.076 0.000 1.098 242 V CB 1.400 33.268 31.823 0.074 0.000 1.000 242 V HN 0.130 nan 8.190 nan 0.000 0.484 243 K N 2.465 122.903 120.400 0.064 0.000 2.323 243 K HA 0.324 4.644 4.320 0.000 0.000 0.197 243 K C 0.671 177.312 176.600 0.068 0.000 1.043 243 K CA 1.045 57.369 56.287 0.062 0.000 0.997 243 K CB 0.450 32.985 32.500 0.058 0.000 0.807 243 K HN 0.995 nan 8.250 nan 0.000 0.497 244 G N 0.491 109.334 108.800 0.072 0.000 2.660 244 G HA2 0.677 4.637 3.960 0.000 0.000 0.294 244 G HA3 0.677 4.637 3.960 0.000 0.000 0.294 244 G C -1.348 173.602 174.900 0.083 0.000 1.369 244 G CA -0.604 44.544 45.100 0.080 0.000 0.912 244 G HN -0.007 nan 8.290 nan 0.000 0.479 245 I N 0.916 121.540 120.570 0.090 0.000 2.512 245 I HA 0.304 4.474 4.170 0.000 0.000 0.287 245 I C -0.673 175.511 176.117 0.112 0.000 1.069 245 I CA -0.972 60.389 61.300 0.101 0.000 1.056 245 I CB 2.485 40.565 38.000 0.133 0.000 1.229 245 I HN 0.130 nan 8.210 nan 0.000 0.429 246 V N 6.375 126.356 119.914 0.113 0.000 2.370 246 V HA 0.198 4.318 4.120 0.000 0.000 0.279 246 V C -0.797 175.395 176.094 0.164 0.000 1.029 246 V CA -0.606 61.765 62.300 0.118 0.000 0.870 246 V CB 1.331 33.217 31.823 0.105 0.000 0.984 246 V HN 0.486 nan 8.190 nan 0.000 0.451 247 Y N 5.062 125.383 120.300 0.035 0.000 2.454 247 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 247 Y C 0.573 176.474 175.900 0.002 0.000 0.970 247 Y CA -1.310 56.815 58.100 0.042 0.000 1.204 247 Y CB 0.873 39.377 38.460 0.074 0.000 1.122 247 Y HN 0.683 nan 8.280 nan 0.000 0.514 248 A N 6.054 128.653 122.820 -0.369 0.000 2.981 248 A HA 0.434 4.754 4.320 0.000 0.000 0.280 248 A C 0.904 177.936 177.584 -0.919 0.000 1.743 248 A CA 0.240 52.000 52.037 -0.461 0.000 1.430 248 A CB -1.267 17.614 19.000 -0.199 0.000 1.085 248 A HN 0.994 nan 8.150 nan 0.000 0.597 249 G N 1.209 109.378 108.800 -1.051 0.000 2.569 249 G HA2 0.429 4.389 3.960 0.000 0.000 0.249 249 G HA3 0.429 4.389 3.960 0.000 0.000 0.249 249 G C 0.204 174.829 174.900 -0.459 0.000 1.216 249 G CA -0.706 43.780 45.100 -1.024 0.000 0.845 249 G HN 0.640 nan 8.290 nan 0.000 0.568 250 M N 1.994 121.443 119.600 -0.253 0.000 2.227 250 M HA 0.324 4.804 4.480 0.000 0.000 0.349 250 M C 1.357 177.610 176.300 -0.078 0.000 1.443 250 M CA 1.330 56.552 55.300 -0.131 0.000 1.110 250 M CB 0.424 33.001 32.600 -0.038 0.000 1.773 250 M HN 1.094 nan 8.290 nan 0.000 0.463 251 G N 2.771 111.527 108.800 -0.074 0.000 2.591 251 G HA2 -0.299 3.661 3.960 0.000 0.000 0.298 251 G HA3 -0.299 3.661 3.960 0.000 0.000 0.298 251 G C 0.201 175.073 174.900 -0.046 0.000 1.195 251 G CA 0.022 45.096 45.100 -0.044 0.000 0.989 251 G HN 1.060 nan 8.290 nan 0.000 0.551 252 A N 0.983 123.790 122.820 -0.021 0.000 3.074 252 A HA 0.629 4.949 4.320 0.000 0.000 0.251 252 A C 1.987 179.572 177.584 0.000 0.000 1.695 252 A CA 1.443 53.474 52.037 -0.010 0.000 1.343 252 A CB -1.353 17.649 19.000 0.003 0.000 1.078 252 A HN 2.824 nan 8.150 nan 0.000 0.644 253 G N 0.078 108.863 108.800 -0.025 0.000 2.198 253 G HA2 -0.242 3.719 3.960 0.000 0.000 0.260 253 G HA3 -0.242 3.719 3.960 0.000 0.000 0.260 253 G C 0.328 175.322 174.900 0.158 0.000 1.025 253 G CA 0.388 45.500 45.100 0.020 0.000 0.769 253 G HN 0.795 nan 8.290 nan 0.000 0.507 254 S N -0.422 115.340 115.700 0.104 0.000 2.533 254 S HA 0.463 4.933 4.470 0.000 0.000 0.282 254 S C 0.793 175.520 174.600 0.212 0.000 1.304 254 S CA 0.060 58.328 58.200 0.113 0.000 1.063 254 S CB 1.742 64.971 63.200 0.048 0.000 0.881 254 S HN 1.485 nan 8.310 nan 0.000 0.493 255 V N 1.534 121.502 119.914 0.091 0.000 2.617 255 V HA 0.767 4.887 4.120 0.000 0.000 0.298 255 V C 0.445 176.510 176.094 -0.048 0.000 1.048 255 V CA -0.973 61.303 62.300 -0.039 0.000 0.964 255 V CB 1.259 32.938 31.823 -0.240 0.000 1.004 255 V HN 0.876 nan 8.190 nan 0.000 0.466 256 S N 3.175 118.833 115.700 -0.070 0.000 2.671 256 S HA 0.333 4.803 4.470 0.000 0.000 0.272 256 S C 1.019 175.554 174.600 -0.110 0.000 1.174 256 S CA -0.048 58.109 58.200 -0.071 0.000 1.004 256 S CB 0.878 64.037 63.200 -0.068 0.000 1.077 256 S HN 1.026 nan 8.310 nan 0.000 0.553 257 K N 0.300 120.647 120.400 -0.089 0.000 2.211 257 K HA -0.049 4.271 4.320 0.000 0.000 0.203 257 K C 1.936 178.461 176.600 -0.125 0.000 1.050 257 K CA 0.938 57.168 56.287 -0.095 0.000 0.945 257 K CB -0.237 32.224 32.500 -0.065 0.000 0.732 257 K HN 0.523 nan 8.250 nan 0.000 0.451 258 R N 0.541 120.965 120.500 -0.127 0.000 2.100 258 R HA 0.050 4.390 4.340 0.000 0.000 0.220 258 R C 2.636 178.787 176.300 -0.248 0.000 1.091 258 R CA 1.054 57.068 56.100 -0.143 0.000 0.986 258 R CB -0.322 29.916 30.300 -0.103 0.000 0.888 258 R HN 0.432 nan 8.270 nan 0.000 0.444 259 G N 0.872 109.507 108.800 -0.274 0.000 2.403 259 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 259 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 259 G C 1.099 175.629 174.900 -0.617 0.000 1.154 259 G CA 0.608 45.417 45.100 -0.486 0.000 0.784 259 G HN 0.204 nan 8.290 nan 0.000 0.538 260 D N 1.161 121.329 120.400 -0.386 0.000 2.097 260 D HA -0.041 4.599 4.640 0.000 0.000 0.197 260 D C 2.779 178.895 176.300 -0.306 0.000 0.984 260 D CA 1.216 55.030 54.000 -0.310 0.000 0.826 260 D CB -0.210 40.473 40.800 -0.194 0.000 0.973 260 D HN 0.218 nan 8.370 nan 0.000 0.460 261 A N 0.399 123.054 122.820 -0.275 0.000 1.933 261 A HA -0.008 4.312 4.320 0.000 0.000 0.218 261 A C 2.375 179.785 177.584 -0.290 0.000 1.175 261 A CA 2.066 53.969 52.037 -0.222 0.000 0.628 261 A CB -1.032 17.875 19.000 -0.155 0.000 0.814 261 A HN 0.362 nan 8.150 nan 0.000 0.444 262 G N -0.254 108.241 108.800 -0.508 0.000 2.408 262 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 262 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 262 G C 1.511 176.030 174.900 -0.636 0.000 1.150 262 G CA 1.024 45.708 45.100 -0.692 0.000 0.776 262 G HN 0.469 nan 8.290 nan 0.000 0.542 263 I N -0.040 120.119 120.570 -0.684 0.000 2.286 263 I HA -0.078 4.092 4.170 0.000 0.000 0.245 263 I C 2.983 178.988 176.117 -0.185 0.000 1.104 263 I CA 0.681 61.770 61.300 -0.352 0.000 1.397 263 I CB -0.146 37.650 38.000 -0.341 0.000 1.072 263 I HN 0.074 nan 8.210 nan 0.000 0.417 264 R N 0.644 121.031 120.500 -0.189 0.000 2.115 264 R HA -0.170 4.170 4.340 0.000 0.000 0.230 264 R C 2.251 178.503 176.300 -0.081 0.000 1.111 264 R CA 1.003 57.034 56.100 -0.115 0.000 0.976 264 R CB -0.226 30.008 30.300 -0.110 0.000 0.870 264 R HN 0.302 nan 8.270 nan 0.000 0.445 265 K N 0.582 120.927 120.400 -0.091 0.000 2.155 265 K HA -0.040 4.280 4.320 0.000 0.000 0.203 265 K C 1.971 178.563 176.600 -0.013 0.000 1.052 265 K CA 1.074 57.333 56.287 -0.046 0.000 0.948 265 K CB 0.050 32.526 32.500 -0.041 0.000 0.728 265 K HN 0.126 nan 8.250 nan 0.000 0.448 266 A N 1.225 124.039 122.820 -0.010 0.000 1.897 266 A HA -0.125 4.195 4.320 0.000 0.000 0.215 266 A C 1.736 179.331 177.584 0.018 0.000 1.181 266 A CA 1.271 53.327 52.037 0.032 0.000 0.620 266 A CB -0.318 18.726 19.000 0.074 0.000 0.821 266 A HN 0.381 nan 8.150 nan 0.000 0.443 267 E N 0.430 120.627 120.200 -0.005 0.000 2.150 267 E HA -0.137 4.213 4.350 0.000 0.000 0.193 267 E C 2.193 178.792 176.600 -0.001 0.000 0.985 267 E CA 1.279 57.677 56.400 -0.004 0.000 0.814 267 E CB -0.159 29.528 29.700 -0.021 0.000 0.752 267 E HN 0.789 nan 8.360 nan 0.000 0.466 268 S N 0.554 116.250 115.700 -0.006 0.000 2.481 268 S HA -0.013 4.457 4.470 0.000 0.000 0.231 268 S C 1.546 176.149 174.600 0.006 0.000 0.996 268 S CA 0.568 58.766 58.200 -0.003 0.000 0.942 268 S CB 0.124 63.319 63.200 -0.009 0.000 0.768 268 S HN -0.003 nan 8.310 nan 0.000 0.520 269 K N 0.805 121.212 120.400 0.013 0.000 2.387 269 K HA 0.320 4.640 4.320 0.000 0.000 0.198 269 K C 1.290 177.905 176.600 0.025 0.000 1.022 269 K CA 0.503 56.802 56.287 0.020 0.000 1.128 269 K CB -0.036 32.480 32.500 0.027 0.000 0.853 269 K HN 0.554 nan 8.250 nan 0.000 0.523 270 G N 1.692 110.506 108.800 0.023 0.000 2.176 270 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 270 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 270 G C 0.197 175.119 174.900 0.036 0.000 0.979 270 G CA -0.136 44.980 45.100 0.027 0.000 0.641 270 G HN 0.308 nan 8.290 nan 0.000 0.530 271 I N 1.523 122.116 120.570 0.039 0.000 2.471 271 I HA 0.284 4.454 4.170 0.000 0.000 0.286 271 I C 0.879 177.024 176.117 0.046 0.000 1.079 271 I CA -0.659 60.671 61.300 0.050 0.000 1.398 271 I CB 1.344 39.380 38.000 0.060 0.000 1.403 271 I HN -0.123 nan 8.210 nan 0.000 0.530 272 V N 7.885 127.832 119.914 0.054 0.000 2.427 272 V HA 0.139 4.259 4.120 0.000 0.000 0.268 272 V C 0.273 176.394 176.094 0.045 0.000 1.046 272 V CA -0.372 61.957 62.300 0.048 0.000 0.970 272 V CB 1.081 32.946 31.823 0.069 0.000 1.001 272 V HN 0.399 nan 8.190 nan 0.000 0.476 273 V N 6.079 126.006 119.914 0.022 0.000 2.435 273 V HA 0.479 4.599 4.120 0.000 0.000 0.290 273 V C -0.100 175.976 176.094 -0.030 0.000 1.030 273 V CA -0.572 61.743 62.300 0.024 0.000 0.881 273 V CB 1.908 33.749 31.823 0.031 0.000 0.983 273 V HN 0.586 nan 8.190 nan 0.000 0.445 274 V N 5.504 125.392 119.914 -0.042 0.000 2.448 274 V HA 0.463 4.583 4.120 0.000 0.000 0.295 274 V C 0.168 176.237 176.094 -0.042 0.000 1.025 274 V CA -0.834 61.366 62.300 -0.167 0.000 0.859 274 V CB 1.781 33.365 31.823 -0.399 0.000 0.988 274 V HN 0.791 nan 8.190 nan 0.000 0.431 275 R N 2.752 123.234 120.500 -0.030 0.000 2.220 275 R HA 0.440 4.780 4.340 0.000 0.000 0.340 275 R C 0.274 176.576 176.300 0.002 0.000 1.076 275 R CA 0.033 56.189 56.100 0.094 0.000 0.920 275 R CB 1.168 31.548 30.300 0.133 0.000 1.062 275 R HN 0.739 nan 8.270 nan 0.000 0.469 276 S N 1.218 116.906 115.700 -0.021 0.000 2.623 276 S HA 0.464 4.934 4.470 0.000 0.000 0.287 276 S C -0.340 174.187 174.600 -0.123 0.000 1.123 276 S CA -0.494 57.676 58.200 -0.050 0.000 1.016 276 S CB 1.455 64.643 63.200 -0.020 0.000 1.233 276 S HN 0.451 nan 8.310 nan 0.000 0.512 277 S N -0.950 114.683 115.700 -0.112 0.000 2.541 277 S HA 0.426 4.896 4.470 0.000 0.000 0.280 277 S C 0.353 174.864 174.600 -0.149 0.000 1.112 277 S CA -0.782 57.329 58.200 -0.147 0.000 0.925 277 S CB 1.166 64.318 63.200 -0.079 0.000 1.067 277 S HN 0.739 nan 8.310 nan 0.000 0.479 278 R N 1.726 122.097 120.500 -0.216 0.000 2.297 278 R HA 0.069 4.409 4.340 0.000 0.000 0.197 278 R C 1.465 177.732 176.300 -0.055 0.000 0.943 278 R CA 1.203 57.202 56.100 -0.168 0.000 1.038 278 R CB -1.015 29.029 30.300 -0.425 0.000 0.957 278 R HN 0.672 nan 8.270 nan 0.000 0.484 279 T N -2.687 111.830 114.554 -0.061 0.000 2.708 279 T HA 0.047 4.397 4.350 0.000 0.000 0.266 279 T C 1.755 176.447 174.700 -0.013 0.000 1.037 279 T CA 1.425 63.508 62.100 -0.030 0.000 1.146 279 T CB -0.220 68.629 68.868 -0.032 0.000 0.865 279 T HN 0.497 nan 8.240 nan 0.000 0.435 280 G N 0.306 109.098 108.800 -0.013 0.000 2.480 280 G HA2 0.042 4.002 3.960 0.000 0.000 0.193 280 G HA3 0.042 4.002 3.960 0.000 0.000 0.193 280 G C 0.301 175.196 174.900 -0.010 0.000 1.004 280 G CA 0.344 45.439 45.100 -0.008 0.000 0.696 280 G HN 1.603 nan 8.290 nan 0.000 0.478 281 S N -1.233 114.460 115.700 -0.013 0.000 2.636 281 S HA 0.913 5.383 4.470 0.000 0.000 0.268 281 S C 0.241 174.835 174.600 -0.010 0.000 1.159 281 S CA 0.637 58.830 58.200 -0.012 0.000 0.815 281 S CB 1.622 64.806 63.200 -0.027 0.000 1.130 281 S HN 2.483 nan 8.310 nan 0.000 0.471 282 G N -0.069 108.727 108.800 -0.007 0.000 2.663 282 G HA2 0.115 4.075 3.960 0.000 0.000 0.686 282 G HA3 0.115 4.075 3.960 0.000 0.000 0.686 282 G C -1.133 173.780 174.900 0.022 0.000 1.288 282 G CA -0.520 44.580 45.100 -0.000 0.000 0.836 282 G HN 1.068 nan 8.290 nan 0.000 0.584 283 I N 0.357 120.944 120.570 0.028 0.000 2.365 283 I HA 0.353 4.523 4.170 0.000 0.000 0.291 283 I C 0.889 177.032 176.117 0.044 0.000 1.004 283 I CA -0.563 60.768 61.300 0.053 0.000 1.311 283 I CB 1.221 39.257 38.000 0.060 0.000 1.401 283 I HN 0.346 nan 8.210 nan 0.000 0.491 284 V N 9.072 129.018 119.914 0.054 0.000 2.334 284 V HA 0.219 4.339 4.120 0.000 0.000 0.267 284 V C -1.867 174.266 176.094 0.065 0.000 1.040 284 V CA -1.384 60.940 62.300 0.041 0.000 0.866 284 V CB 0.886 32.723 31.823 0.023 0.000 1.019 284 V HN 0.612 nan 8.190 nan 0.000 0.468 285 P HA 0.303 nan 4.420 nan 0.000 0.274 285 P C -2.630 174.708 177.300 0.064 0.000 1.231 285 P CA -1.807 61.333 63.100 0.067 0.000 0.790 285 P CB 0.246 31.970 31.700 0.040 0.000 0.951 286 P HA 0.134 nan 4.420 nan 0.000 0.268 286 P C -0.677 176.644 177.300 0.034 0.000 1.205 286 P CA 0.658 63.797 63.100 0.065 0.000 0.771 286 P CB 0.367 32.112 31.700 0.074 0.000 0.858 287 D N 1.201 121.614 120.400 0.023 0.000 2.616 287 D HA 0.364 5.004 4.640 0.000 0.000 0.238 287 D C 0.657 176.959 176.300 0.003 0.000 1.354 287 D CA -0.672 53.334 54.000 0.011 0.000 0.970 287 D CB 1.497 42.302 40.800 0.008 0.000 1.369 287 D HN 0.197 nan 8.370 nan 0.000 0.585 288 A N 2.468 125.288 122.820 0.001 0.000 2.067 288 A HA 0.137 4.457 4.320 0.000 0.000 0.219 288 A C 1.864 179.441 177.584 -0.012 0.000 1.158 288 A CA 1.478 53.513 52.037 -0.004 0.000 0.661 288 A CB -0.250 18.748 19.000 -0.003 0.000 0.801 288 A HN 0.563 nan 8.150 nan 0.000 0.452 289 G N -1.290 107.502 108.800 -0.012 0.000 2.650 289 G HA2 0.163 4.123 3.960 0.000 0.000 0.214 289 G HA3 0.163 4.123 3.960 0.000 0.000 0.214 289 G C 0.662 175.546 174.900 -0.028 0.000 1.136 289 G CA 0.055 45.144 45.100 -0.019 0.000 0.789 289 G HN 0.594 nan 8.290 nan 0.000 0.536 290 Q N 0.359 120.143 119.800 -0.027 0.000 2.345 290 Q HA 0.359 4.699 4.340 0.000 0.000 0.268 290 Q C -2.545 173.427 176.000 -0.046 0.000 1.054 290 Q CA -2.107 53.672 55.803 -0.040 0.000 0.835 290 Q CB 2.730 31.451 28.738 -0.029 0.000 1.339 290 Q HN 0.061 nan 8.270 nan 0.000 0.447 291 P HA 0.314 nan 4.420 nan 0.000 0.276 291 P C -0.060 177.200 177.300 -0.066 0.000 1.261 291 P CA 0.190 63.248 63.100 -0.071 0.000 0.800 291 P CB 0.653 32.293 31.700 -0.100 0.000 1.066 292 G N -0.653 108.114 108.800 -0.055 0.000 2.758 292 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 292 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 292 G C -0.756 174.113 174.900 -0.053 0.000 1.389 292 G CA -0.673 44.397 45.100 -0.050 0.000 0.845 292 G HN 0.532 nan 8.290 nan 0.000 0.572 293 L N -0.427 120.745 121.223 -0.084 0.000 2.468 293 L HA 0.682 5.022 4.340 0.000 0.000 0.254 293 L C 1.278 178.052 176.870 -0.160 0.000 1.171 293 L CA -0.834 53.930 54.840 -0.126 0.000 0.809 293 L CB 1.073 43.014 42.059 -0.196 0.000 1.155 293 L HN 0.930 nan 8.230 nan 0.000 0.473 294 V N -1.813 117.998 119.914 -0.171 0.000 2.581 294 V HA 0.583 4.703 4.120 0.000 0.000 0.303 294 V C 0.520 176.458 176.094 -0.261 0.000 1.041 294 V CA -0.464 61.751 62.300 -0.141 0.000 0.907 294 V CB 1.282 33.099 31.823 -0.010 0.000 0.994 294 V HN 0.847 nan 8.190 nan 0.000 0.442 295 A N 1.732 124.450 122.820 -0.169 0.000 2.238 295 A HA 0.156 4.476 4.320 0.000 0.000 0.208 295 A C 1.147 178.827 177.584 0.159 0.000 1.177 295 A CA 0.854 52.857 52.037 -0.056 0.000 0.804 295 A CB -0.942 18.069 19.000 0.018 0.000 0.823 295 A HN 1.357 nan 8.150 nan 0.000 0.482 296 D N -0.913 119.545 120.400 0.098 0.000 3.955 296 D HA -0.265 4.375 4.640 0.000 0.000 0.142 296 D C 1.144 177.532 176.300 0.146 0.000 0.877 296 D CA 2.720 56.826 54.000 0.176 0.000 1.100 296 D CB -1.274 39.666 40.800 0.234 0.000 0.533 296 D HN 0.685 nan 8.370 nan 0.000 0.546 297 S N 0.227 116.024 115.700 0.162 0.000 2.557 297 S HA 0.361 4.831 4.470 0.000 0.000 0.223 297 S C 0.978 175.643 174.600 0.109 0.000 0.969 297 S CA -0.354 57.921 58.200 0.125 0.000 0.927 297 S CB -0.014 63.270 63.200 0.141 0.000 0.806 297 S HN 0.349 nan 8.310 nan 0.000 0.489 298 L N 3.664 124.957 121.223 0.118 0.000 2.410 298 L HA 0.292 4.632 4.340 0.000 0.000 0.273 298 L C 0.929 177.828 176.870 0.049 0.000 1.152 298 L CA -0.436 54.439 54.840 0.058 0.000 0.855 298 L CB 0.781 42.898 42.059 0.097 0.000 1.129 298 L HN 0.364 nan 8.230 nan 0.000 0.463 299 S N 3.038 118.737 115.700 -0.002 0.000 2.600 299 S HA 0.225 4.695 4.470 0.000 0.000 0.265 299 S C -1.823 172.793 174.600 0.026 0.000 1.325 299 S CA -1.103 57.100 58.200 0.006 0.000 1.002 299 S CB 0.786 63.982 63.200 -0.008 0.000 0.921 299 S HN 0.416 nan 8.310 nan 0.000 0.554 300 P HA -0.089 nan 4.420 nan 0.000 0.216 300 P C 1.564 178.901 177.300 0.061 0.000 1.153 300 P CA 2.019 65.146 63.100 0.045 0.000 0.858 300 P CB -0.272 31.451 31.700 0.039 0.000 0.789 301 A N -0.073 122.774 122.820 0.045 0.000 1.873 301 A HA -0.202 4.118 4.320 0.000 0.000 0.215 301 A C 2.093 179.710 177.584 0.055 0.000 1.186 301 A CA 1.736 53.802 52.037 0.049 0.000 0.616 301 A CB -0.982 18.041 19.000 0.038 0.000 0.823 301 A HN 0.148 nan 8.150 nan 0.000 0.442 302 K N -0.124 120.277 120.400 0.001 0.000 2.155 302 K HA 0.001 4.321 4.320 0.000 0.000 0.203 302 K C 2.259 178.889 176.600 0.050 0.000 1.052 302 K CA 1.172 57.422 56.287 -0.063 0.000 0.948 302 K CB -0.119 32.113 32.500 -0.446 0.000 0.728 302 K HN 0.390 nan 8.250 nan 0.000 0.448 303 S N 1.175 116.943 115.700 0.113 0.000 2.382 303 S HA -0.151 4.319 4.470 0.000 0.000 0.228 303 S C 1.907 176.682 174.600 0.291 0.000 1.027 303 S CA 1.106 59.499 58.200 0.322 0.000 0.991 303 S CB -0.140 63.264 63.200 0.340 0.000 0.823 303 S HN 0.317 nan 8.310 nan 0.000 0.469 304 R N 0.890 121.497 120.500 0.179 0.000 2.081 304 R HA -0.064 4.276 4.340 0.000 0.000 0.235 304 R C 1.933 178.302 176.300 0.115 0.000 1.131 304 R CA 1.277 57.462 56.100 0.143 0.000 0.960 304 R CB -0.277 30.086 30.300 0.105 0.000 0.856 304 R HN 0.270 nan 8.270 nan 0.000 0.436 305 I N 1.181 121.825 120.570 0.124 0.000 2.179 305 I HA -0.255 3.915 4.170 0.000 0.000 0.242 305 I C 2.367 178.429 176.117 -0.092 0.000 1.088 305 I CA 0.931 62.290 61.300 0.099 0.000 1.357 305 I CB -1.165 36.964 38.000 0.216 0.000 1.051 305 I HN 0.300 nan 8.210 nan 0.000 0.409 306 L N 0.629 121.792 121.223 -0.099 0.000 2.056 306 L HA -0.167 4.173 4.340 0.000 0.000 0.207 306 L C 2.309 178.957 176.870 -0.370 0.000 1.078 306 L CA 1.566 56.142 54.840 -0.439 0.000 0.749 306 L CB -0.837 40.882 42.059 -0.568 0.000 0.901 306 L HN 0.129 nan 8.230 nan 0.000 0.433 307 L N -0.773 120.447 121.223 -0.006 0.000 2.046 307 L HA -0.208 4.132 4.340 0.000 0.000 0.208 307 L C 2.496 179.379 176.870 0.022 0.000 1.077 307 L CA 2.150 57.084 54.840 0.158 0.000 0.747 307 L CB -0.625 41.607 42.059 0.289 0.000 0.896 307 L HN 0.456 nan 8.230 nan 0.000 0.432 308 M N -1.497 118.094 119.600 -0.015 0.000 2.108 308 M HA -0.236 4.244 4.480 0.000 0.000 0.261 308 M C 2.022 178.262 176.300 -0.100 0.000 1.066 308 M CA 1.904 57.194 55.300 -0.017 0.000 1.107 308 M CB -0.092 32.525 32.600 0.029 0.000 1.356 308 M HN 0.337 nan 8.290 nan 0.000 0.406 309 L N -0.487 120.561 121.223 -0.291 0.000 2.240 309 L HA -0.029 4.311 4.340 0.000 0.000 0.211 309 L C 2.641 179.287 176.870 -0.372 0.000 1.106 309 L CA 0.677 55.243 54.840 -0.457 0.000 0.793 309 L CB -0.808 40.704 42.059 -0.913 0.000 0.927 309 L HN 0.345 nan 8.230 nan 0.000 0.446 310 A N 0.151 122.762 122.820 -0.348 0.000 1.968 310 A HA -0.070 4.250 4.320 0.000 0.000 0.217 310 A C 2.154 179.807 177.584 0.116 0.000 1.169 310 A CA 1.020 53.054 52.037 -0.004 0.000 0.638 310 A CB -0.473 18.604 19.000 0.128 0.000 0.812 310 A HN 0.365 nan 8.150 nan 0.000 0.446 311 L N 0.258 121.516 121.223 0.058 0.000 2.465 311 L HA -0.078 4.262 4.340 0.000 0.000 0.224 311 L C 2.612 179.519 176.870 0.061 0.000 1.145 311 L CA 1.339 56.224 54.840 0.076 0.000 0.834 311 L CB -0.391 41.707 42.059 0.065 0.000 0.944 311 L HN 0.630 nan 8.230 nan 0.000 0.451 312 T N -4.165 110.415 114.554 0.043 0.000 3.067 312 T HA -0.043 4.307 4.350 0.000 0.000 0.261 312 T C 1.681 176.414 174.700 0.056 0.000 1.110 312 T CA 0.561 62.686 62.100 0.041 0.000 1.113 312 T CB 0.113 68.993 68.868 0.021 0.000 0.917 312 T HN 0.297 nan 8.240 nan 0.000 0.499 313 K N -0.143 120.308 120.400 0.085 0.000 2.306 313 K HA 0.285 4.605 4.320 0.000 0.000 0.200 313 K C 0.783 177.448 176.600 0.109 0.000 1.083 313 K CA 0.376 56.717 56.287 0.089 0.000 0.959 313 K CB 0.787 33.341 32.500 0.090 0.000 0.994 313 K HN 0.274 nan 8.250 nan 0.000 0.492 314 T N -0.760 113.882 114.554 0.147 0.000 2.769 314 T HA 0.154 4.504 4.350 0.000 0.000 0.306 314 T C -0.419 174.358 174.700 0.129 0.000 1.400 314 T CA -0.518 61.662 62.100 0.134 0.000 1.007 314 T CB 1.830 70.790 68.868 0.154 0.000 1.392 314 T HN 0.164 nan 8.240 nan 0.000 0.500 315 T N -0.639 113.973 114.554 0.097 0.000 3.043 315 T HA 0.327 4.677 4.350 0.000 0.000 0.272 315 T C 0.495 175.240 174.700 0.076 0.000 0.990 315 T CA -0.381 61.770 62.100 0.086 0.000 0.897 315 T CB -0.208 68.699 68.868 0.064 0.000 1.111 315 T HN 0.508 nan 8.240 nan 0.000 0.529 316 N N 2.927 121.671 118.700 0.073 0.000 2.452 316 N HA 0.113 4.853 4.740 0.000 0.000 0.266 316 N C -1.857 173.684 175.510 0.052 0.000 1.175 316 N CA -1.313 51.767 53.050 0.049 0.000 0.945 316 N CB 1.724 40.230 38.487 0.033 0.000 1.063 316 N HN 0.004 nan 8.380 nan 0.000 0.472 317 P HA -0.113 nan 4.420 nan 0.000 0.215 317 P C 0.818 178.136 177.300 0.030 0.000 1.153 317 P CA 1.404 64.525 63.100 0.035 0.000 0.853 317 P CB 0.178 31.890 31.700 0.019 0.000 0.788 318 A N -0.789 122.041 122.820 0.016 0.000 1.930 318 A HA -0.121 4.199 4.320 0.000 0.000 0.217 318 A C 2.299 179.869 177.584 -0.023 0.000 1.175 318 A CA 1.647 53.690 52.037 0.009 0.000 0.627 318 A CB -1.603 17.399 19.000 0.004 0.000 0.815 318 A HN 0.036 nan 8.150 nan 0.000 0.443 319 V N 0.245 120.122 119.914 -0.062 0.000 2.358 319 V HA -0.225 3.896 4.120 0.000 0.000 0.246 319 V C 2.377 178.275 176.094 -0.327 0.000 1.047 319 V CA 1.859 64.031 62.300 -0.213 0.000 1.035 319 V CB -0.686 31.034 31.823 -0.171 0.000 0.658 319 V HN 0.560 nan 8.190 nan 0.000 0.452 320 I N -0.069 120.496 120.570 -0.008 0.000 2.315 320 I HA -0.248 3.922 4.170 0.000 0.000 0.248 320 I C 2.620 178.933 176.117 0.327 0.000 1.117 320 I CA 1.393 62.860 61.300 0.277 0.000 1.404 320 I CB -0.325 37.867 38.000 0.320 0.000 1.071 320 I HN 0.336 nan 8.210 nan 0.000 0.419 321 Q N 1.258 121.149 119.800 0.151 0.000 2.124 321 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 321 Q C 1.634 177.736 176.000 0.171 0.000 0.977 321 Q CA 1.794 57.670 55.803 0.122 0.000 0.850 321 Q CB -0.139 28.644 28.738 0.075 0.000 0.901 321 Q HN 0.389 nan 8.270 nan 0.000 0.429 322 D N -1.080 119.392 120.400 0.119 0.000 2.144 322 D HA -0.153 4.487 4.640 0.000 0.000 0.199 322 D C 1.460 177.904 176.300 0.241 0.000 0.984 322 D CA 0.991 55.074 54.000 0.138 0.000 0.834 322 D CB -0.227 40.555 40.800 -0.030 0.000 0.955 322 D HN 0.351 nan 8.370 nan 0.000 0.465 323 Y N -0.156 120.325 120.300 0.303 0.000 2.181 323 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 323 Y C 2.209 178.284 175.900 0.292 0.000 1.146 323 Y CA 0.377 58.700 58.100 0.373 0.000 1.164 323 Y CB -0.924 37.702 38.460 0.276 0.000 0.982 323 Y HN -0.038 nan 8.280 nan 0.000 0.515 324 F N -0.941 119.169 119.950 0.267 0.000 2.269 324 F HA -0.196 4.331 4.527 0.000 0.000 0.301 324 F C 2.230 178.047 175.800 0.028 0.000 1.082 324 F CA 1.388 59.440 58.000 0.086 0.000 1.360 324 F CB -0.249 38.704 39.000 -0.077 0.000 1.041 324 F HN 0.226 nan 8.300 nan 0.000 0.512 325 H N -1.882 117.391 119.070 0.339 0.000 2.562 325 H HA 0.320 4.876 4.556 0.000 0.000 0.267 325 H C 2.036 177.469 175.328 0.174 0.000 0.959 325 H CA 0.962 57.143 56.048 0.222 0.000 1.204 325 H CB -0.005 29.854 29.762 0.161 0.000 1.430 325 H HN 0.271 nan 8.280 nan 0.000 0.545 326 A N -0.154 122.845 122.820 0.298 0.000 1.993 326 A HA 0.146 4.466 4.320 0.000 0.000 0.207 326 A C 0.384 177.967 177.584 -0.002 0.000 1.224 326 A CA 0.051 52.161 52.037 0.121 0.000 0.749 326 A CB 0.076 19.116 19.000 0.067 0.000 0.884 326 A HN 0.097 nan 8.150 nan 0.000 0.467 327 Y N 0.000 120.397 120.300 0.162 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.180 58.100 0.133 0.000 1.940 327 Y CB 0.000 38.534 38.460 0.124 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758