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 2q2w_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRAANG DATA SEQUENCE GDPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.644 174.700 -0.094 0.000 1.109 2 T CA 0.000 62.061 62.100 -0.066 0.000 1.349 2 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 3 L N 1.019 122.186 121.223 -0.094 0.000 2.808 3 L HA 0.424 4.763 4.340 -0.001 0.000 0.246 3 L C 0.661 177.446 176.870 -0.142 0.000 1.153 3 L CA -0.256 54.506 54.840 -0.129 0.000 0.956 3 L CB 0.247 42.250 42.059 -0.094 0.000 1.270 3 L HN -0.043 nan 8.230 nan 0.000 0.528 4 K N 1.366 121.696 120.400 -0.118 0.000 2.489 4 K HA 0.100 4.420 4.320 -0.001 0.000 0.278 4 K C 1.146 177.667 176.600 -0.132 0.000 1.000 4 K CA 1.256 57.477 56.287 -0.109 0.000 1.012 4 K CB 0.734 33.186 32.500 -0.080 0.000 0.903 4 K HN 0.306 nan 8.250 nan 0.000 0.485 5 G N 3.169 111.893 108.800 -0.127 0.000 2.241 5 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.244 5 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.244 5 G C -0.074 174.735 174.900 -0.153 0.000 0.998 5 G CA 0.080 45.105 45.100 -0.126 0.000 0.621 5 G HN 0.539 nan 8.290 nan 0.000 0.519 6 K N 0.946 121.237 120.400 -0.182 0.000 2.098 6 K HA 0.637 4.957 4.320 -0.001 0.000 0.261 6 K C -0.436 176.066 176.600 -0.163 0.000 0.987 6 K CA -0.137 56.048 56.287 -0.170 0.000 0.916 6 K CB 1.380 33.763 32.500 -0.195 0.000 1.039 6 K HN 0.122 nan 8.250 nan 0.000 0.455 7 T N 0.870 115.356 114.554 -0.114 0.000 2.786 7 T HA 0.498 4.847 4.350 -0.001 0.000 0.283 7 T C -0.671 173.991 174.700 -0.063 0.000 0.992 7 T CA -0.653 61.351 62.100 -0.160 0.000 0.954 7 T CB 1.426 70.232 68.868 -0.104 0.000 0.934 7 T HN 0.594 nan 8.240 nan 0.000 0.440 8 A N 3.542 126.306 122.820 -0.092 0.000 2.317 8 A HA 0.827 5.147 4.320 -0.001 0.000 0.327 8 A C -0.736 176.819 177.584 -0.048 0.000 1.178 8 A CA -0.714 51.300 52.037 -0.039 0.000 0.817 8 A CB 0.750 19.730 19.000 -0.034 0.000 1.189 8 A HN 0.863 nan 8.150 nan 0.000 0.489 9 L N 3.508 124.707 121.223 -0.040 0.000 2.305 9 L HA 0.628 4.968 4.340 -0.001 0.000 0.284 9 L C -1.260 175.577 176.870 -0.056 0.000 1.013 9 L CA -0.619 54.170 54.840 -0.086 0.000 0.819 9 L CB 1.569 43.506 42.059 -0.204 0.000 1.227 9 L HN 0.458 nan 8.230 nan 0.000 0.417 10 V N 2.914 122.802 119.914 -0.044 0.000 2.384 10 V HA 0.390 4.510 4.120 -0.001 0.000 0.287 10 V C 0.431 176.511 176.094 -0.024 0.000 1.020 10 V CA -0.610 61.679 62.300 -0.019 0.000 0.850 10 V CB 1.561 33.383 31.823 -0.001 0.000 0.987 10 V HN 0.830 nan 8.190 nan 0.000 0.436 11 T N 0.804 115.351 114.554 -0.012 0.000 2.910 11 T HA 0.533 4.882 4.350 -0.001 0.000 0.293 11 T C 0.956 175.661 174.700 0.009 0.000 1.015 11 T CA 0.351 62.444 62.100 -0.011 0.000 1.094 11 T CB 1.276 70.150 68.868 0.010 0.000 0.968 11 T HN 2.013 nan 8.240 nan 0.000 0.521 12 G N 1.785 110.587 108.800 0.003 0.000 2.314 12 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.292 12 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.292 12 G C 0.390 175.314 174.900 0.040 0.000 1.059 12 G CA 0.206 45.323 45.100 0.030 0.000 0.982 12 G HN 1.670 nan 8.290 nan 0.000 0.505 13 S N -1.792 113.932 115.700 0.041 0.000 2.650 13 S HA 0.229 4.699 4.470 -0.001 0.000 0.240 13 S C 1.827 176.461 174.600 0.056 0.000 1.007 13 S CA 0.938 59.165 58.200 0.046 0.000 0.984 13 S CB 0.417 63.641 63.200 0.039 0.000 0.910 13 S HN 1.115 nan 8.310 nan 0.000 0.509 14 T N -0.054 114.537 114.554 0.062 0.000 2.995 14 T HA 0.158 4.507 4.350 -0.001 0.000 0.269 14 T C 0.911 175.627 174.700 0.026 0.000 1.091 14 T CA 0.833 62.953 62.100 0.034 0.000 1.128 14 T CB -0.396 68.486 68.868 0.022 0.000 0.891 14 T HN 0.699 nan 8.240 nan 0.000 0.492 15 S N -1.391 114.333 115.700 0.040 0.000 2.643 15 S HA 0.636 5.106 4.470 -0.001 0.000 0.270 15 S C 0.548 175.170 174.600 0.036 0.000 1.166 15 S CA -0.168 58.052 58.200 0.034 0.000 0.815 15 S CB 1.187 64.409 63.200 0.037 0.000 1.139 15 S HN 1.320 nan 8.310 nan 0.000 0.472 16 G N 1.427 110.243 108.800 0.028 0.000 2.596 16 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.295 16 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.295 16 G C 0.796 175.713 174.900 0.029 0.000 1.240 16 G CA 0.466 45.582 45.100 0.026 0.000 0.985 16 G HN 1.393 nan 8.290 nan 0.000 0.555 17 I N 1.368 121.960 120.570 0.036 0.000 2.113 17 I HA -0.169 4.001 4.170 -0.001 0.000 0.242 17 I C 3.144 179.283 176.117 0.038 0.000 1.064 17 I CA 2.264 63.588 61.300 0.040 0.000 1.320 17 I CB -0.903 37.129 38.000 0.053 0.000 1.028 17 I HN 0.664 nan 8.210 nan 0.000 0.406 18 G N 0.854 109.678 108.800 0.040 0.000 2.418 18 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 18 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 18 G C 1.653 176.571 174.900 0.030 0.000 1.158 18 G CA 0.686 45.807 45.100 0.035 0.000 0.771 18 G HN 0.262 nan 8.290 nan 0.000 0.545 19 L N 1.495 122.738 121.223 0.032 0.000 2.056 19 L HA 0.200 4.540 4.340 -0.001 0.000 0.207 19 L C 2.800 179.686 176.870 0.027 0.000 1.078 19 L CA 2.211 57.069 54.840 0.031 0.000 0.749 19 L CB -0.971 41.108 42.059 0.032 0.000 0.901 19 L HN 0.156 nan 8.230 nan 0.000 0.433 20 G N -0.338 108.477 108.800 0.025 0.000 2.422 20 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 20 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 20 G C 1.611 176.521 174.900 0.018 0.000 1.146 20 G CA 1.230 46.343 45.100 0.021 0.000 0.769 20 G HN 0.476 nan 8.290 nan 0.000 0.547 21 I N 1.239 121.821 120.570 0.021 0.000 2.193 21 I HA -0.093 4.077 4.170 -0.001 0.000 0.240 21 I C 3.300 179.416 176.117 -0.002 0.000 1.084 21 I CA 0.904 62.215 61.300 0.018 0.000 1.365 21 I CB -0.283 37.733 38.000 0.026 0.000 1.064 21 I HN 0.217 nan 8.210 nan 0.000 0.410 22 A N 0.290 123.109 122.820 -0.002 0.000 1.917 22 A HA -0.311 4.008 4.320 -0.001 0.000 0.219 22 A C 2.254 179.809 177.584 -0.049 0.000 1.182 22 A CA 1.924 53.952 52.037 -0.016 0.000 0.633 22 A CB -0.771 18.232 19.000 0.005 0.000 0.819 22 A HN 0.502 nan 8.150 nan 0.000 0.448 23 Q N -0.806 118.970 119.800 -0.039 0.000 2.135 23 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 23 Q C 2.117 177.965 176.000 -0.253 0.000 0.981 23 Q CA 1.718 57.461 55.803 -0.100 0.000 0.856 23 Q CB -0.316 28.437 28.738 0.025 0.000 0.902 23 Q HN 0.523 nan 8.270 nan 0.000 0.425 24 V N 0.735 120.573 119.914 -0.126 0.000 2.453 24 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 24 V C 2.064 178.088 176.094 -0.117 0.000 1.048 24 V CA 1.288 63.524 62.300 -0.107 0.000 1.049 24 V CB -0.368 31.444 31.823 -0.018 0.000 0.672 24 V HN 0.344 nan 8.190 nan 0.000 0.457 25 L N 0.191 121.360 121.223 -0.091 0.000 2.093 25 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 25 L C 2.731 179.528 176.870 -0.121 0.000 1.085 25 L CA 1.435 56.227 54.840 -0.080 0.000 0.755 25 L CB -0.852 41.176 42.059 -0.051 0.000 0.904 25 L HN 0.351 nan 8.230 nan 0.000 0.435 26 A N 0.258 122.976 122.820 -0.171 0.000 1.902 26 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 26 A C 2.495 179.941 177.584 -0.231 0.000 1.181 26 A CA 1.666 53.594 52.037 -0.183 0.000 0.623 26 A CB -0.563 18.339 19.000 -0.163 0.000 0.818 26 A HN 0.350 nan 8.150 nan 0.000 0.443 27 R N -0.212 120.035 120.500 -0.423 0.000 2.092 27 R HA -0.045 4.295 4.340 -0.001 0.000 0.231 27 R C 2.050 178.292 176.300 -0.096 0.000 1.119 27 R CA 1.313 57.248 56.100 -0.277 0.000 0.970 27 R CB -0.384 29.745 30.300 -0.284 0.000 0.864 27 R HN 0.399 nan 8.270 nan 0.000 0.440 28 A N -0.375 122.388 122.820 -0.094 0.000 2.216 28 A HA 0.099 4.419 4.320 -0.001 0.000 0.214 28 A C 1.418 178.966 177.584 -0.060 0.000 1.160 28 A CA 1.200 53.204 52.037 -0.055 0.000 0.725 28 A CB -0.281 18.694 19.000 -0.043 0.000 0.784 28 A HN 0.662 nan 8.150 nan 0.000 0.472 29 G N -2.748 106.010 108.800 -0.070 0.000 2.192 29 G HA2 0.170 4.130 3.960 -0.001 0.000 0.193 29 G HA3 0.170 4.130 3.960 -0.001 0.000 0.193 29 G C 0.371 175.211 174.900 -0.100 0.000 0.999 29 G CA 0.069 45.127 45.100 -0.070 0.000 0.659 29 G HN 1.521 nan 8.290 nan 0.000 0.503 30 A N 0.455 123.207 122.820 -0.113 0.000 2.440 30 A HA 0.577 4.897 4.320 -0.001 0.000 0.251 30 A C 0.563 178.026 177.584 -0.202 0.000 1.089 30 A CA -0.094 51.852 52.037 -0.151 0.000 0.779 30 A CB 0.206 19.132 19.000 -0.122 0.000 1.022 30 A HN 0.350 nan 8.150 nan 0.000 0.492 31 N N 0.924 119.426 118.700 -0.330 0.000 2.479 31 N HA 0.240 4.980 4.740 -0.001 0.000 0.257 31 N C -0.487 174.715 175.510 -0.513 0.000 1.232 31 N CA 0.251 52.961 53.050 -0.567 0.000 0.920 31 N CB 0.634 38.443 38.487 -1.130 0.000 1.105 31 N HN 0.427 nan 8.380 nan 0.000 0.444 32 I N 1.884 122.241 120.570 -0.356 0.000 2.436 32 I HA 0.228 4.397 4.170 -0.001 0.000 0.289 32 I C -0.298 175.852 176.117 0.054 0.000 1.010 32 I CA -0.745 60.483 61.300 -0.120 0.000 1.098 32 I CB 1.547 39.524 38.000 -0.039 0.000 1.266 32 I HN 0.026 nan 8.210 nan 0.000 0.434 33 V N 7.218 127.168 119.914 0.060 0.000 2.364 33 V HA 0.393 4.513 4.120 -0.001 0.000 0.272 33 V C 0.358 176.464 176.094 0.020 0.000 1.036 33 V CA -0.471 61.883 62.300 0.089 0.000 0.880 33 V CB 1.413 33.253 31.823 0.029 0.000 0.991 33 V HN 0.449 nan 8.190 nan 0.000 0.460 34 L N 4.517 125.774 121.223 0.057 0.000 2.360 34 L HA 0.631 4.971 4.340 -0.001 0.000 0.271 34 L C -0.056 176.819 176.870 0.008 0.000 1.057 34 L CA -0.311 54.577 54.840 0.079 0.000 0.803 34 L CB 1.691 43.862 42.059 0.186 0.000 1.207 34 L HN 0.760 nan 8.230 nan 0.000 0.445 35 N N 0.351 119.058 118.700 0.013 0.000 2.396 35 N HA 0.828 5.568 4.740 -0.001 0.000 0.275 35 N C -0.824 174.681 175.510 -0.008 0.000 1.218 35 N CA 0.137 53.112 53.050 -0.124 0.000 0.812 35 N CB 2.434 40.830 38.487 -0.153 0.000 1.592 35 N HN 0.839 nan 8.380 nan 0.000 0.480 36 G N 0.003 108.758 108.800 -0.075 0.000 2.369 36 G HA2 0.188 4.147 3.960 -0.001 0.000 0.295 36 G HA3 0.188 4.147 3.960 -0.001 0.000 0.295 36 G C -1.855 172.928 174.900 -0.195 0.000 1.298 36 G CA -0.975 44.036 45.100 -0.150 0.000 0.940 36 G HN 0.348 nan 8.290 nan 0.000 0.536 37 F N 0.765 120.784 119.950 0.115 0.000 2.450 37 F HA 0.817 5.344 4.527 -0.001 0.000 0.328 37 F C 1.144 176.965 175.800 0.035 0.000 1.068 37 F CA 0.726 58.772 58.000 0.076 0.000 1.007 37 F CB 1.572 40.603 39.000 0.052 0.000 1.251 37 F HN 1.828 nan 8.300 nan 0.000 0.492 38 G N 0.742 109.685 108.800 0.239 0.000 2.592 38 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.684 38 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.684 38 G C -1.212 173.699 174.900 0.017 0.000 1.291 38 G CA -1.034 44.125 45.100 0.099 0.000 0.891 38 G HN 0.739 nan 8.290 nan 0.000 0.544 39 D N 1.173 121.564 120.400 -0.015 0.000 2.472 39 D HA 0.212 4.852 4.640 -0.001 0.000 0.248 39 D C -0.311 175.906 176.300 -0.139 0.000 1.174 39 D CA -0.248 53.714 54.000 -0.064 0.000 0.883 39 D CB 1.222 41.999 40.800 -0.039 0.000 1.149 39 D HN 0.178 nan 8.370 nan 0.000 0.488 40 P HA 0.046 nan 4.420 nan 0.000 0.245 40 P C 0.984 178.172 177.300 -0.187 0.000 1.206 40 P CA 0.081 62.947 63.100 -0.389 0.000 0.781 40 P CB 0.339 31.489 31.700 -0.917 0.000 0.994 41 A N 1.828 124.579 122.820 -0.115 0.000 1.917 41 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 41 A C -0.021 177.538 177.584 -0.042 0.000 1.182 41 A CA 1.843 53.844 52.037 -0.061 0.000 0.633 41 A CB -2.125 16.851 19.000 -0.041 0.000 0.819 41 A HN 0.223 nan 8.150 nan 0.000 0.448 42 P HA -0.094 nan 4.420 nan 0.000 0.216 42 P C 1.744 179.037 177.300 -0.012 0.000 1.153 42 P CA 1.860 64.947 63.100 -0.022 0.000 0.848 42 P CB -0.108 31.581 31.700 -0.019 0.000 0.787 43 A N -0.629 122.178 122.820 -0.021 0.000 1.873 43 A HA -0.144 4.175 4.320 -0.001 0.000 0.215 43 A C 2.203 179.797 177.584 0.017 0.000 1.186 43 A CA 1.380 53.418 52.037 0.002 0.000 0.616 43 A CB -1.656 17.343 19.000 -0.002 0.000 0.823 43 A HN 0.094 nan 8.150 nan 0.000 0.442 44 L N -0.650 120.575 121.223 0.003 0.000 2.083 44 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 44 L C 3.064 179.950 176.870 0.027 0.000 1.083 44 L CA 1.077 55.933 54.840 0.027 0.000 0.752 44 L CB -0.478 41.593 42.059 0.020 0.000 0.899 44 L HN 0.442 nan 8.230 nan 0.000 0.433 45 A N -0.658 122.168 122.820 0.010 0.000 1.873 45 A HA -0.182 4.137 4.320 -0.001 0.000 0.215 45 A C 2.261 179.848 177.584 0.005 0.000 1.186 45 A CA 1.319 53.358 52.037 0.004 0.000 0.616 45 A CB -0.368 18.628 19.000 -0.007 0.000 0.823 45 A HN 0.296 nan 8.150 nan 0.000 0.442 46 E N 0.053 120.263 120.200 0.016 0.000 2.049 46 E HA -0.184 4.166 4.350 -0.001 0.000 0.198 46 E C 2.059 178.712 176.600 0.089 0.000 1.007 46 E CA 1.202 57.621 56.400 0.032 0.000 0.809 46 E CB -0.381 29.351 29.700 0.053 0.000 0.749 46 E HN 0.525 nan 8.360 nan 0.000 0.450 47 I N 1.028 121.669 120.570 0.118 0.000 2.163 47 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 47 I C 2.478 178.679 176.117 0.139 0.000 1.085 47 I CA 1.250 62.651 61.300 0.169 0.000 1.347 47 I CB -1.763 36.295 38.000 0.097 0.000 1.044 47 I HN -0.039 nan 8.210 nan 0.000 0.408 48 A N 0.579 123.439 122.820 0.067 0.000 1.948 48 A HA -0.248 4.072 4.320 -0.001 0.000 0.220 48 A C 2.489 180.076 177.584 0.006 0.000 1.177 48 A CA 1.663 53.724 52.037 0.041 0.000 0.636 48 A CB -0.735 18.281 19.000 0.026 0.000 0.815 48 A HN 0.334 nan 8.150 nan 0.000 0.449 49 R N -1.111 119.356 120.500 -0.055 0.000 2.117 49 R HA -0.163 4.176 4.340 -0.001 0.000 0.243 49 R C 1.414 177.594 176.300 -0.200 0.000 1.143 49 R CA 1.517 57.522 56.100 -0.159 0.000 0.968 49 R CB -0.396 29.740 30.300 -0.273 0.000 0.863 49 R HN 0.678 nan 8.270 nan 0.000 0.444 50 H N -0.963 118.107 119.070 -0.000 0.000 2.553 50 H HA 0.074 4.629 4.556 -0.001 0.000 0.269 50 H C 1.090 176.414 175.328 -0.007 0.000 1.011 50 H CA 0.980 57.026 56.048 -0.004 0.000 1.150 50 H CB 0.292 30.050 29.762 -0.007 0.000 1.339 50 H HN 0.491 nan 8.280 nan 0.000 0.604 51 G N 0.849 109.687 108.800 0.064 0.000 2.176 51 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.252 51 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.252 51 G C 0.035 174.958 174.900 0.038 0.000 1.024 51 G CA 0.480 45.603 45.100 0.039 0.000 0.755 51 G HN 0.314 nan 8.290 nan 0.000 0.507 52 V N -0.184 119.760 119.914 0.049 0.000 2.960 52 V HA 0.663 4.782 4.120 -0.001 0.000 0.315 52 V C 0.153 176.268 176.094 0.036 0.000 1.087 52 V CA -1.306 61.006 62.300 0.020 0.000 0.982 52 V CB 1.972 33.798 31.823 0.005 0.000 1.039 52 V HN 0.161 nan 8.190 nan 0.000 0.437 53 K N 2.438 122.858 120.400 0.033 0.000 2.276 53 K HA 0.693 5.013 4.320 -0.001 0.000 0.283 53 K C -0.349 176.353 176.600 0.171 0.000 1.044 53 K CA 0.040 56.413 56.287 0.144 0.000 0.944 53 K CB 1.233 33.919 32.500 0.311 0.000 1.012 53 K HN 0.803 nan 8.250 nan 0.000 0.472 54 A N 2.555 125.505 122.820 0.217 0.000 2.401 54 A HA 0.693 5.013 4.320 -0.001 0.000 0.310 54 A C -0.706 177.023 177.584 0.243 0.000 1.075 54 A CA -0.726 51.442 52.037 0.219 0.000 0.746 54 A CB 1.279 20.352 19.000 0.123 0.000 1.277 54 A HN 0.437 nan 8.150 nan 0.000 0.425 55 V N -0.615 119.451 119.914 0.253 0.000 3.102 55 V HA 0.760 4.880 4.120 -0.001 0.000 0.312 55 V C -0.596 175.593 176.094 0.159 0.000 1.135 55 V CA -0.673 61.717 62.300 0.150 0.000 1.022 55 V CB 1.929 33.776 31.823 0.041 0.000 1.056 55 V HN 1.121 nan 8.190 nan 0.000 0.436 56 H N 1.979 121.065 119.070 0.026 0.000 2.667 56 H HA 0.501 5.057 4.556 -0.001 0.000 0.353 56 H C -1.886 173.445 175.328 0.005 0.000 1.072 56 H CA -0.429 55.624 56.048 0.008 0.000 1.214 56 H CB 1.900 31.653 29.762 -0.014 0.000 1.600 56 H HN 1.033 nan 8.280 nan 0.000 0.527 57 H N 6.475 125.140 119.070 -0.676 0.000 2.489 57 H HA 0.223 4.778 4.556 -0.001 0.000 0.343 57 H C -2.271 172.590 175.328 -0.778 0.000 1.086 57 H CA -2.060 53.650 56.048 -0.564 0.000 1.198 57 H CB 2.521 32.093 29.762 -0.315 0.000 1.490 57 H HN 0.492 nan 8.280 nan 0.000 0.504 58 P HA 0.095 nan 4.420 nan 0.000 0.255 58 P C -0.022 177.121 177.300 -0.260 0.000 1.301 58 P CA -0.154 62.728 63.100 -0.364 0.000 0.817 58 P CB -0.335 31.286 31.700 -0.131 0.000 1.259 59 A N 1.266 124.065 122.820 -0.035 0.000 2.592 59 A HA -0.087 4.232 4.320 -0.001 0.000 0.250 59 A C 0.476 177.997 177.584 -0.105 0.000 1.017 59 A CA 0.363 52.439 52.037 0.066 0.000 0.794 59 A CB -0.685 18.398 19.000 0.138 0.000 0.917 59 A HN 0.095 nan 8.150 nan 0.000 0.515 60 D N 2.796 123.200 120.400 0.005 0.000 2.346 60 D HA 0.130 4.770 4.640 -0.001 0.000 0.260 60 D C 0.952 177.300 176.300 0.080 0.000 1.252 60 D CA -0.046 54.022 54.000 0.114 0.000 0.895 60 D CB 0.325 41.278 40.800 0.255 0.000 1.097 60 D HN 0.472 nan 8.370 nan 0.000 0.489 61 L N 2.929 124.193 121.223 0.069 0.000 2.551 61 L HA -0.098 4.242 4.340 -0.001 0.000 0.228 61 L C 2.021 178.947 176.870 0.093 0.000 1.153 61 L CA 0.538 55.423 54.840 0.075 0.000 0.851 61 L CB -0.433 41.671 42.059 0.075 0.000 0.959 61 L HN 0.382 nan 8.230 nan 0.000 0.451 62 S N -2.678 113.086 115.700 0.107 0.000 2.603 62 S HA -0.031 4.438 4.470 -0.001 0.000 0.220 62 S C 0.580 175.214 174.600 0.056 0.000 0.967 62 S CA -0.198 58.056 58.200 0.090 0.000 0.920 62 S CB -0.114 63.144 63.200 0.096 0.000 0.773 62 S HN 0.269 nan 8.310 nan 0.000 0.529 63 D N 1.253 121.678 120.400 0.042 0.000 2.461 63 D HA 0.345 4.985 4.640 -0.001 0.000 0.240 63 D C 1.142 177.414 176.300 -0.046 0.000 1.094 63 D CA -0.540 53.466 54.000 0.009 0.000 0.868 63 D CB 1.638 42.461 40.800 0.039 0.000 1.062 63 D HN -0.054 nan 8.370 nan 0.000 0.530 64 V N 3.824 123.657 119.914 -0.136 0.000 2.317 64 V HA -0.307 3.812 4.120 -0.001 0.000 0.251 64 V C 2.502 178.510 176.094 -0.143 0.000 1.065 64 V CA 2.384 64.526 62.300 -0.264 0.000 1.049 64 V CB -0.847 30.732 31.823 -0.407 0.000 0.651 64 V HN 0.667 nan 8.190 nan 0.000 0.450 65 A N -0.723 122.049 122.820 -0.080 0.000 1.877 65 A HA -0.299 4.021 4.320 -0.001 0.000 0.216 65 A C 2.207 179.779 177.584 -0.020 0.000 1.186 65 A CA 2.045 54.057 52.037 -0.042 0.000 0.620 65 A CB -0.556 18.433 19.000 -0.018 0.000 0.822 65 A HN 0.633 nan 8.150 nan 0.000 0.443 66 Q N -0.460 119.344 119.800 0.006 0.000 2.112 66 Q HA -0.184 4.155 4.340 -0.001 0.000 0.206 66 Q C 2.084 178.083 176.000 -0.002 0.000 0.987 66 Q CA 1.711 57.540 55.803 0.043 0.000 0.858 66 Q CB -0.462 28.322 28.738 0.076 0.000 0.905 66 Q HN 0.779 nan 8.270 nan 0.000 0.420 67 I N 0.646 121.215 120.570 -0.000 0.000 2.226 67 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 67 I C 2.035 178.216 176.117 0.106 0.000 1.100 67 I CA 1.292 62.626 61.300 0.057 0.000 1.374 67 I CB -0.376 37.660 38.000 0.059 0.000 1.057 67 I HN 0.236 nan 8.210 nan 0.000 0.413 68 E N 1.123 121.327 120.200 0.006 0.000 2.077 68 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 68 E C 2.384 178.969 176.600 -0.024 0.000 0.989 68 E CA 1.378 57.779 56.400 0.000 0.000 0.800 68 E CB -0.208 29.463 29.700 -0.047 0.000 0.746 68 E HN 0.516 nan 8.360 nan 0.000 0.452 69 A N 1.185 123.943 122.820 -0.104 0.000 1.908 69 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 69 A C 2.176 179.417 177.584 -0.570 0.000 1.181 69 A CA 1.236 53.142 52.037 -0.218 0.000 0.627 69 A CB -0.617 18.322 19.000 -0.101 0.000 0.818 69 A HN 0.266 nan 8.150 nan 0.000 0.445 70 L N -1.443 119.314 121.223 -0.778 0.000 2.013 70 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 70 L C 2.155 178.758 176.870 -0.445 0.000 1.073 70 L CA 2.140 56.521 54.840 -0.765 0.000 0.753 70 L CB -0.805 40.967 42.059 -0.479 0.000 0.890 70 L HN 0.342 nan 8.230 nan 0.000 0.432 71 F N -0.307 119.509 119.950 -0.225 0.000 2.206 71 F HA 0.006 4.532 4.527 -0.001 0.000 0.298 71 F C 2.503 178.238 175.800 -0.108 0.000 1.090 71 F CA 1.158 59.081 58.000 -0.128 0.000 1.323 71 F CB -0.959 37.980 39.000 -0.103 0.000 1.028 71 F HN 0.188 nan 8.300 nan 0.000 0.492 72 A N 0.320 123.161 122.820 0.035 0.000 1.917 72 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 72 A C 2.283 179.836 177.584 -0.053 0.000 1.182 72 A CA 1.560 53.589 52.037 -0.013 0.000 0.633 72 A CB -1.038 17.943 19.000 -0.032 0.000 0.819 72 A HN 0.424 nan 8.150 nan 0.000 0.448 73 L N -0.642 120.514 121.223 -0.111 0.000 1.994 73 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 73 L C 2.859 179.660 176.870 -0.115 0.000 1.071 73 L CA 2.099 56.875 54.840 -0.106 0.000 0.745 73 L CB -1.050 40.951 42.059 -0.096 0.000 0.892 73 L HN 0.437 nan 8.230 nan 0.000 0.431 74 A N 0.226 122.983 122.820 -0.106 0.000 1.915 74 A HA -0.338 3.982 4.320 -0.001 0.000 0.220 74 A C 2.058 179.654 177.584 0.020 0.000 1.198 74 A CA 2.354 54.379 52.037 -0.021 0.000 0.647 74 A CB -0.744 18.222 19.000 -0.056 0.000 0.825 74 A HN 0.668 nan 8.150 nan 0.000 0.456 75 E N 0.751 120.960 120.200 0.014 0.000 2.072 75 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 75 E C 2.135 178.728 176.600 -0.011 0.000 0.985 75 E CA 1.823 58.240 56.400 0.028 0.000 0.801 75 E CB -0.430 29.293 29.700 0.038 0.000 0.750 75 E HN 0.745 nan 8.360 nan 0.000 0.452 76 R N -0.026 120.444 120.500 -0.049 0.000 2.090 76 R HA -0.018 4.322 4.340 -0.001 0.000 0.228 76 R C 2.231 178.454 176.300 -0.129 0.000 1.110 76 R CA 1.475 57.534 56.100 -0.070 0.000 0.973 76 R CB -0.474 29.787 30.300 -0.064 0.000 0.869 76 R HN 0.118 nan 8.270 nan 0.000 0.440 77 E N 0.728 120.789 120.200 -0.233 0.000 2.028 77 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 77 E C 0.685 176.957 176.600 -0.547 0.000 0.988 77 E CA 1.374 57.471 56.400 -0.506 0.000 0.799 77 E CB 0.045 29.303 29.700 -0.737 0.000 0.755 77 E HN 0.433 nan 8.360 nan 0.000 0.447 78 F N -1.596 118.346 119.950 -0.013 0.000 2.746 78 F HA 0.423 4.950 4.527 -0.000 0.000 0.320 78 F C 1.232 177.029 175.800 -0.006 0.000 1.097 78 F CA 0.203 58.196 58.000 -0.012 0.000 1.195 78 F CB 1.106 40.096 39.000 -0.016 0.000 1.056 78 F HN 0.169 nan 8.300 nan 0.000 0.562 79 G N 0.487 109.360 108.800 0.121 0.000 2.160 79 G HA2 0.199 4.159 3.960 -0.001 0.000 0.244 79 G HA3 0.199 4.159 3.960 -0.001 0.000 0.244 79 G C 0.569 175.525 174.900 0.094 0.000 1.022 79 G CA 0.264 45.414 45.100 0.085 0.000 0.741 79 G HN 1.223 nan 8.290 nan 0.000 0.508 80 G N -2.775 106.093 108.800 0.114 0.000 2.587 80 G HA2 0.310 4.269 3.960 -0.001 0.000 0.686 80 G HA3 0.310 4.269 3.960 -0.001 0.000 0.686 80 G C -0.338 174.639 174.900 0.129 0.000 1.236 80 G CA -0.130 45.040 45.100 0.116 0.000 0.820 80 G HN 1.512 nan 8.290 nan 0.000 0.645 81 V N 1.900 121.898 119.914 0.140 0.000 2.470 81 V HA 0.264 4.384 4.120 -0.001 0.000 0.276 81 V C 0.792 176.970 176.094 0.139 0.000 1.040 81 V CA 0.569 62.947 62.300 0.129 0.000 1.008 81 V CB 1.405 33.330 31.823 0.169 0.000 0.990 81 V HN 0.775 nan 8.190 nan 0.000 0.477 82 D N 3.697 124.183 120.400 0.142 0.000 2.323 82 D HA 0.194 4.834 4.640 -0.001 0.000 0.218 82 D C 0.399 176.849 176.300 0.250 0.000 0.973 82 D CA 0.947 55.094 54.000 0.244 0.000 0.890 82 D CB 0.952 41.919 40.800 0.278 0.000 1.011 82 D HN 0.424 nan 8.370 nan 0.000 0.499 83 I N 1.982 122.654 120.570 0.169 0.000 2.411 83 I HA 0.138 4.308 4.170 -0.001 0.000 0.284 83 I C -1.060 175.095 176.117 0.064 0.000 1.012 83 I CA -0.758 60.610 61.300 0.115 0.000 1.119 83 I CB 2.280 40.355 38.000 0.125 0.000 1.261 83 I HN -0.186 nan 8.210 nan 0.000 0.448 84 L N 8.895 130.148 121.223 0.050 0.000 2.264 84 L HA 0.544 4.884 4.340 -0.001 0.000 0.289 84 L C -0.668 176.221 176.870 0.032 0.000 1.044 84 L CA -0.288 54.590 54.840 0.064 0.000 0.807 84 L CB 1.401 43.531 42.059 0.119 0.000 1.192 84 L HN 0.286 nan 8.230 nan 0.000 0.425 85 V N 5.678 125.608 119.914 0.026 0.000 2.313 85 V HA 0.434 4.554 4.120 -0.001 0.000 0.278 85 V C -0.212 175.896 176.094 0.025 0.000 1.017 85 V CA -0.746 61.563 62.300 0.016 0.000 0.823 85 V CB 0.986 32.816 31.823 0.011 0.000 1.010 85 V HN 0.707 nan 8.190 nan 0.000 0.443 86 N N 4.060 122.775 118.700 0.025 0.000 2.437 86 N HA 0.190 4.930 4.740 -0.001 0.000 0.243 86 N C 0.566 176.089 175.510 0.022 0.000 1.041 86 N CA 0.004 53.074 53.050 0.034 0.000 0.940 86 N CB 1.551 40.057 38.487 0.031 0.000 1.133 86 N HN 0.776 nan 8.380 nan 0.000 0.506 87 N N 1.625 120.343 118.700 0.030 0.000 2.474 87 N HA 0.063 4.802 4.740 -0.001 0.000 0.224 87 N C -0.011 175.527 175.510 0.047 0.000 1.092 87 N CA -0.157 52.913 53.050 0.033 0.000 0.844 87 N CB 0.211 38.717 38.487 0.033 0.000 1.381 87 N HN 0.428 nan 8.380 nan 0.000 0.458 88 A N 0.332 123.182 122.820 0.050 0.000 2.600 88 A HA 0.427 4.746 4.320 -0.001 0.000 0.244 88 A C 0.577 178.213 177.584 0.087 0.000 1.016 88 A CA 0.885 52.964 52.037 0.069 0.000 0.778 88 A CB -0.812 18.227 19.000 0.064 0.000 0.920 88 A HN 0.447 nan 8.150 nan 0.000 0.513 89 G N 1.158 110.027 108.800 0.115 0.000 2.571 89 G HA2 0.670 4.630 3.960 -0.001 0.000 0.304 89 G HA3 0.670 4.630 3.960 -0.001 0.000 0.304 89 G C -0.601 174.398 174.900 0.165 0.000 1.314 89 G CA -0.428 44.767 45.100 0.158 0.000 0.975 89 G HN 1.380 nan 8.290 nan 0.000 0.485 90 I N -1.598 119.085 120.570 0.189 0.000 2.828 90 I HA 0.835 5.004 4.170 -0.001 0.000 0.302 90 I C -0.919 175.301 176.117 0.173 0.000 1.101 90 I CA -1.275 60.116 61.300 0.152 0.000 1.031 90 I CB 2.573 40.648 38.000 0.126 0.000 1.231 90 I HN 0.452 nan 8.210 nan 0.000 0.427 91 Q N 3.014 122.860 119.800 0.077 0.000 2.413 91 Q HA 0.568 4.907 4.340 -0.001 0.000 0.276 91 Q C -1.652 174.416 176.000 0.113 0.000 1.099 91 Q CA -0.495 55.310 55.803 0.002 0.000 0.814 91 Q CB 1.686 30.291 28.738 -0.221 0.000 1.379 91 Q HN 0.799 nan 8.270 nan 0.000 0.436 92 H N 1.621 120.698 119.070 0.011 0.000 3.087 92 H HA 0.453 5.009 4.556 -0.001 0.000 0.348 92 H C -1.679 173.622 175.328 -0.045 0.000 1.092 92 H CA -0.453 55.558 56.048 -0.062 0.000 1.285 92 H CB 1.416 31.079 29.762 -0.165 0.000 1.875 92 H HN 0.486 nan 8.280 nan 0.000 0.512 93 V N 3.730 123.374 119.914 -0.450 0.000 2.347 93 V HA 0.724 4.844 4.120 -0.001 0.000 0.280 93 V C -0.052 175.855 176.094 -0.311 0.000 1.021 93 V CA -0.131 62.029 62.300 -0.233 0.000 0.847 93 V CB 0.649 32.383 31.823 -0.149 0.000 0.990 93 V HN 0.826 nan 8.190 nan 0.000 0.444 94 A N 6.574 129.366 122.820 -0.045 0.000 2.608 94 A HA 0.890 5.209 4.320 -0.001 0.000 0.292 94 A C -3.235 174.493 177.584 0.241 0.000 1.066 94 A CA -1.472 50.578 52.037 0.022 0.000 0.676 94 A CB 1.813 20.748 19.000 -0.108 0.000 1.277 94 A HN 0.558 nan 8.150 nan 0.000 0.413 95 P HA 0.138 nan 4.420 nan 0.000 0.266 95 P C 1.310 178.756 177.300 0.243 0.000 1.195 95 P CA 0.085 63.283 63.100 0.165 0.000 0.768 95 P CB 0.722 32.481 31.700 0.099 0.000 0.838 96 V N 3.426 123.457 119.914 0.195 0.000 2.242 96 V HA -0.319 3.801 4.120 -0.001 0.000 0.257 96 V C 2.113 178.283 176.094 0.126 0.000 1.073 96 V CA 2.672 65.052 62.300 0.133 0.000 1.058 96 V CB -0.815 31.022 31.823 0.023 0.000 0.664 96 V HN 0.787 nan 8.190 nan 0.000 0.451 97 E N -0.504 119.747 120.200 0.085 0.000 2.472 97 E HA -0.232 4.117 4.350 -0.001 0.000 0.200 97 E C 1.425 178.077 176.600 0.087 0.000 1.046 97 E CA 1.370 57.806 56.400 0.060 0.000 0.871 97 E CB -0.231 29.488 29.700 0.032 0.000 0.806 97 E HN 0.864 nan 8.360 nan 0.000 0.533 98 Q N -0.220 119.660 119.800 0.133 0.000 2.112 98 Q HA 0.263 4.602 4.340 -0.001 0.000 0.222 98 Q C -0.801 175.296 176.000 0.162 0.000 0.798 98 Q CA -0.457 55.415 55.803 0.116 0.000 1.060 98 Q CB 0.359 29.143 28.738 0.076 0.000 1.184 98 Q HN 0.094 nan 8.270 nan 0.000 0.475 99 F N 3.493 123.497 119.950 0.089 0.000 2.472 99 F HA 0.253 4.780 4.527 -0.001 0.000 0.364 99 F C -2.005 173.865 175.800 0.116 0.000 1.090 99 F CA -2.417 55.672 58.000 0.148 0.000 1.188 99 F CB 0.768 39.875 39.000 0.178 0.000 1.105 99 F HN -0.036 nan 8.300 nan 0.000 0.536 100 P HA 0.016 nan 4.420 nan 0.000 0.271 100 P C 0.521 177.951 177.300 0.217 0.000 1.216 100 P CA -0.326 62.822 63.100 0.080 0.000 0.776 100 P CB 0.745 32.402 31.700 -0.072 0.000 0.881 101 L N 2.516 123.837 121.223 0.164 0.000 2.081 101 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 101 L C 2.248 179.250 176.870 0.219 0.000 1.080 101 L CA 1.988 56.938 54.840 0.183 0.000 0.754 101 L CB -1.440 40.676 42.059 0.096 0.000 0.893 101 L HN 0.589 nan 8.230 nan 0.000 0.433 102 E N -1.580 118.700 120.200 0.134 0.000 2.107 102 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 102 E C 2.073 178.738 176.600 0.108 0.000 0.982 102 E CA 1.342 57.800 56.400 0.096 0.000 0.809 102 E CB -0.261 29.458 29.700 0.032 0.000 0.756 102 E HN 0.323 nan 8.360 nan 0.000 0.459 103 S N 0.724 116.479 115.700 0.092 0.000 2.355 103 S HA -0.147 4.323 4.470 -0.001 0.000 0.222 103 S C 1.287 176.087 174.600 0.333 0.000 1.031 103 S CA 0.988 59.245 58.200 0.094 0.000 0.993 103 S CB -0.693 62.386 63.200 -0.200 0.000 0.859 103 S HN 0.504 nan 8.310 nan 0.000 0.453 104 W N 3.049 124.555 121.300 0.343 0.000 2.298 104 W HA -0.252 4.408 4.660 -0.001 0.000 0.328 104 W C 1.398 177.977 176.519 0.101 0.000 1.259 104 W CA 2.193 59.645 57.345 0.178 0.000 1.251 104 W CB -0.804 28.704 29.460 0.081 0.000 1.161 104 W HN 0.282 nan 8.180 nan 0.000 0.466 105 D N 0.286 120.844 120.400 0.263 0.000 2.116 105 D HA -0.230 4.410 4.640 -0.001 0.000 0.193 105 D C 2.089 178.402 176.300 0.022 0.000 0.998 105 D CA 1.904 55.977 54.000 0.121 0.000 0.836 105 D CB -0.604 40.293 40.800 0.162 0.000 0.951 105 D HN 0.186 nan 8.370 nan 0.000 0.449 106 K N 0.233 120.660 120.400 0.045 0.000 2.026 106 K HA -0.090 4.229 4.320 -0.001 0.000 0.208 106 K C 2.165 178.772 176.600 0.012 0.000 1.048 106 K CA 0.518 56.827 56.287 0.036 0.000 0.929 106 K CB -0.285 32.241 32.500 0.043 0.000 0.713 106 K HN 0.204 nan 8.250 nan 0.000 0.439 107 I N 1.676 122.241 120.570 -0.010 0.000 2.179 107 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 107 I C 2.426 178.458 176.117 -0.143 0.000 1.088 107 I CA 1.046 62.327 61.300 -0.031 0.000 1.357 107 I CB -1.027 36.968 38.000 -0.008 0.000 1.051 107 I HN 0.029 nan 8.210 nan 0.000 0.409 108 I N 1.196 121.587 120.570 -0.297 0.000 2.226 108 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 108 I C 2.784 178.834 176.117 -0.112 0.000 1.100 108 I CA 1.543 62.661 61.300 -0.304 0.000 1.374 108 I CB -1.524 36.212 38.000 -0.440 0.000 1.057 108 I HN 0.124 nan 8.210 nan 0.000 0.413 109 A N 0.736 123.529 122.820 -0.045 0.000 1.858 109 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 109 A C 2.454 180.074 177.584 0.059 0.000 1.190 109 A CA 1.685 53.743 52.037 0.035 0.000 0.617 109 A CB -0.941 18.095 19.000 0.059 0.000 0.827 109 A HN 0.439 nan 8.150 nan 0.000 0.443 110 L N -0.757 120.495 121.223 0.049 0.000 2.072 110 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 110 L C 1.872 178.769 176.870 0.045 0.000 1.079 110 L CA 1.469 56.350 54.840 0.069 0.000 0.752 110 L CB -0.290 41.823 42.059 0.090 0.000 0.906 110 L HN 0.372 nan 8.230 nan 0.000 0.436 111 N N -0.674 118.029 118.700 0.004 0.000 2.424 111 N HA -0.049 4.690 4.740 -0.001 0.000 0.178 111 N C 1.396 176.869 175.510 -0.061 0.000 1.060 111 N CA 0.978 54.008 53.050 -0.034 0.000 0.901 111 N CB 0.810 39.248 38.487 -0.082 0.000 0.979 111 N HN 0.311 nan 8.380 nan 0.000 0.451 112 L N -0.683 120.510 121.223 -0.051 0.000 2.664 112 L HA 0.295 4.634 4.340 -0.001 0.000 0.198 112 L C 1.877 178.746 176.870 -0.003 0.000 1.057 112 L CA 0.929 55.738 54.840 -0.051 0.000 0.871 112 L CB -0.500 41.502 42.059 -0.094 0.000 1.364 112 L HN -0.236 nan 8.230 nan 0.000 0.483 113 S N 0.563 116.277 115.700 0.023 0.000 2.368 113 S HA -0.033 4.436 4.470 -0.001 0.000 0.224 113 S C 2.038 176.728 174.600 0.151 0.000 1.029 113 S CA 1.129 59.376 58.200 0.079 0.000 0.988 113 S CB -0.514 62.772 63.200 0.143 0.000 0.838 113 S HN 0.603 nan 8.310 nan 0.000 0.462 114 A N 1.242 124.169 122.820 0.178 0.000 1.986 114 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 114 A C 2.279 179.926 177.584 0.104 0.000 1.171 114 A CA 1.591 53.742 52.037 0.191 0.000 0.640 114 A CB -0.885 18.195 19.000 0.133 0.000 0.811 114 A HN 0.362 nan 8.150 nan 0.000 0.451 115 V N -1.147 118.803 119.914 0.061 0.000 2.307 115 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 115 V C 2.264 178.363 176.094 0.008 0.000 1.045 115 V CA 2.027 64.345 62.300 0.029 0.000 1.024 115 V CB -1.067 30.763 31.823 0.011 0.000 0.651 115 V HN 0.668 nan 8.190 nan 0.000 0.449 116 F N 1.135 120.989 119.950 -0.161 0.000 2.095 116 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 116 F C 2.582 178.214 175.800 -0.280 0.000 1.104 116 F CA 2.042 59.895 58.000 -0.244 0.000 1.232 116 F CB -0.639 38.163 39.000 -0.330 0.000 0.987 116 F HN 0.271 nan 8.300 nan 0.000 0.475 117 H N -0.193 118.661 119.070 -0.361 0.000 2.321 117 H HA -0.041 4.515 4.556 -0.001 0.000 0.300 117 H C 2.581 177.640 175.328 -0.447 0.000 1.087 117 H CA 1.306 57.060 56.048 -0.489 0.000 1.319 117 H CB -1.300 28.317 29.762 -0.243 0.000 1.379 117 H HN 0.450 nan 8.280 nan 0.000 0.501 118 G N 0.426 109.138 108.800 -0.147 0.000 2.476 118 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 118 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 118 G C 1.840 176.523 174.900 -0.360 0.000 1.164 118 G CA 1.717 46.708 45.100 -0.181 0.000 0.768 118 G HN 0.366 nan 8.290 nan 0.000 0.560 119 T N 1.040 115.451 114.554 -0.237 0.000 2.746 119 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 119 T C 2.425 176.956 174.700 -0.282 0.000 1.039 119 T CA 1.564 63.543 62.100 -0.203 0.000 1.142 119 T CB -0.192 68.606 68.868 -0.116 0.000 0.866 119 T HN 0.623 nan 8.240 nan 0.000 0.444 120 R N 1.222 121.472 120.500 -0.415 0.000 2.096 120 R HA 0.032 4.371 4.340 -0.001 0.000 0.235 120 R C 2.203 178.283 176.300 -0.366 0.000 1.127 120 R CA 1.333 57.197 56.100 -0.394 0.000 0.968 120 R CB -0.796 29.158 30.300 -0.578 0.000 0.861 120 R HN 0.328 nan 8.270 nan 0.000 0.440 121 L N 0.560 121.465 121.223 -0.530 0.000 2.217 121 L HA 0.060 4.399 4.340 -0.001 0.000 0.211 121 L C 2.693 179.283 176.870 -0.467 0.000 1.107 121 L CA 0.970 55.446 54.840 -0.607 0.000 0.783 121 L CB -0.261 41.124 42.059 -1.123 0.000 0.919 121 L HN 0.382 nan 8.230 nan 0.000 0.442 122 A N -0.524 122.060 122.820 -0.392 0.000 1.984 122 A HA -0.064 4.256 4.320 -0.001 0.000 0.214 122 A C 2.085 179.633 177.584 -0.060 0.000 1.173 122 A CA 0.521 52.504 52.037 -0.090 0.000 0.673 122 A CB -0.336 18.688 19.000 0.040 0.000 0.830 122 A HN 0.244 nan 8.150 nan 0.000 0.453 123 L N 0.618 121.776 121.223 -0.107 0.000 2.046 123 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 123 L C -0.861 175.976 176.870 -0.055 0.000 1.077 123 L CA 2.105 56.898 54.840 -0.079 0.000 0.747 123 L CB -1.229 40.774 42.059 -0.094 0.000 0.896 123 L HN 0.136 nan 8.230 nan 0.000 0.432 124 P HA -0.106 nan 4.420 nan 0.000 0.215 124 P C 1.621 178.913 177.300 -0.013 0.000 1.157 124 P CA 1.841 64.919 63.100 -0.038 0.000 0.868 124 P CB -0.376 31.297 31.700 -0.045 0.000 0.788 125 G N -1.101 107.699 108.800 -0.000 0.000 2.422 125 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 125 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 125 G C 1.460 176.384 174.900 0.041 0.000 1.140 125 G CA 0.731 45.847 45.100 0.027 0.000 0.775 125 G HN 0.197 nan 8.290 nan 0.000 0.545 126 M N -0.112 119.508 119.600 0.033 0.000 2.086 126 M HA -0.019 4.461 4.480 -0.001 0.000 0.261 126 M C 2.784 179.096 176.300 0.020 0.000 1.067 126 M CA 1.322 56.644 55.300 0.036 0.000 1.116 126 M CB -0.270 32.324 32.600 -0.010 0.000 1.348 126 M HN 0.107 nan 8.290 nan 0.000 0.407 127 R N 0.253 120.749 120.500 -0.006 0.000 2.080 127 R HA -0.132 4.208 4.340 -0.001 0.000 0.236 127 R C 2.364 178.670 176.300 0.010 0.000 1.137 127 R CA 1.690 57.784 56.100 -0.009 0.000 0.943 127 R CB -0.743 29.544 30.300 -0.021 0.000 0.846 127 R HN 0.404 nan 8.270 nan 0.000 0.431 128 A N 1.188 124.016 122.820 0.015 0.000 1.978 128 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 128 A C 1.953 179.559 177.584 0.036 0.000 1.170 128 A CA 1.365 53.415 52.037 0.021 0.000 0.636 128 A CB -0.308 18.702 19.000 0.018 0.000 0.810 128 A HN 0.262 nan 8.150 nan 0.000 0.448 129 R N -1.609 118.924 120.500 0.056 0.000 2.300 129 R HA 0.052 4.392 4.340 -0.001 0.000 0.199 129 R C 0.345 176.708 176.300 0.106 0.000 0.920 129 R CA 0.322 56.471 56.100 0.080 0.000 1.046 129 R CB -0.041 30.321 30.300 0.104 0.000 0.984 129 R HN 0.471 nan 8.270 nan 0.000 0.493 130 N N 0.057 118.805 118.700 0.080 0.000 2.716 130 N HA -0.227 4.513 4.740 -0.001 0.000 0.250 130 N C -1.755 173.851 175.510 0.160 0.000 1.033 130 N CA 0.885 53.980 53.050 0.075 0.000 0.727 130 N CB -0.744 37.776 38.487 0.054 0.000 0.950 130 N HN 0.432 nan 8.380 nan 0.000 0.541 131 W N -0.721 120.566 121.300 -0.021 0.000 3.624 131 W HA 0.605 5.264 4.660 -0.001 0.000 0.312 131 W C -0.378 176.125 176.519 -0.027 0.000 1.203 131 W CA 0.197 57.526 57.345 -0.027 0.000 1.225 131 W CB 1.255 30.698 29.460 -0.027 0.000 1.321 131 W HN 0.330 nan 8.180 nan 0.000 0.506 132 G N 4.205 112.489 108.800 -0.861 0.000 2.633 132 G HA2 0.589 4.549 3.960 -0.001 0.000 0.299 132 G HA3 0.589 4.549 3.960 -0.001 0.000 0.299 132 G C -2.154 172.312 174.900 -0.723 0.000 1.501 132 G CA -1.102 43.668 45.100 -0.549 0.000 0.887 132 G HN 0.224 nan 8.290 nan 0.000 0.561 133 R N 1.002 121.245 120.500 -0.428 0.000 2.532 133 R HA 0.495 4.835 4.340 -0.001 0.000 0.297 133 R C -0.892 175.316 176.300 -0.153 0.000 0.984 133 R CA -0.724 55.184 56.100 -0.320 0.000 0.884 133 R CB 1.876 32.026 30.300 -0.251 0.000 1.182 133 R HN 0.544 nan 8.270 nan 0.000 0.442 134 I N 4.374 124.858 120.570 -0.143 0.000 2.362 134 I HA 0.449 4.619 4.170 -0.001 0.000 0.289 134 I C -0.256 175.804 176.117 -0.094 0.000 0.994 134 I CA -0.856 60.392 61.300 -0.085 0.000 1.158 134 I CB 1.509 39.465 38.000 -0.073 0.000 1.315 134 I HN 0.352 nan 8.210 nan 0.000 0.451 135 I N 5.850 126.381 120.570 -0.064 0.000 2.418 135 I HA 0.276 4.446 4.170 -0.001 0.000 0.287 135 I C -0.434 175.657 176.117 -0.044 0.000 1.008 135 I CA -0.107 61.152 61.300 -0.069 0.000 1.104 135 I CB 1.439 39.407 38.000 -0.052 0.000 1.264 135 I HN 0.496 nan 8.210 nan 0.000 0.438 136 N N 6.896 125.563 118.700 -0.055 0.000 2.437 136 N HA 0.415 5.154 4.740 -0.001 0.000 0.259 136 N C -0.813 174.675 175.510 -0.037 0.000 0.983 136 N CA -0.729 52.296 53.050 -0.041 0.000 0.937 136 N CB 1.333 39.789 38.487 -0.051 0.000 1.122 136 N HN 0.359 nan 8.380 nan 0.000 0.499 137 I N 2.679 123.238 120.570 -0.019 0.000 2.329 137 I HA 0.131 4.300 4.170 -0.001 0.000 0.295 137 I C 1.024 177.121 176.117 -0.035 0.000 1.109 137 I CA 0.164 61.456 61.300 -0.012 0.000 1.297 137 I CB -0.569 37.439 38.000 0.014 0.000 1.433 137 I HN 0.611 nan 8.210 nan 0.000 0.509 138 A N 5.268 128.051 122.820 -0.062 0.000 3.750 138 A HA 0.730 5.049 4.320 -0.001 0.000 0.188 138 A C 0.520 178.036 177.584 -0.113 0.000 1.870 138 A CA 0.054 52.024 52.037 -0.112 0.000 1.748 138 A CB 0.568 19.491 19.000 -0.128 0.000 1.266 138 A HN 0.600 nan 8.150 nan 0.000 0.382 139 S N -3.581 112.032 115.700 -0.146 0.000 2.633 139 S HA 0.286 4.756 4.470 -0.001 0.000 0.271 139 S C 0.542 174.978 174.600 -0.273 0.000 1.112 139 S CA 0.096 58.198 58.200 -0.164 0.000 0.828 139 S CB 0.599 63.750 63.200 -0.082 0.000 1.086 139 S HN 1.736 nan 8.310 nan 0.000 0.461 140 V N 1.315 120.940 119.914 -0.482 0.000 2.568 140 V HA -0.088 4.032 4.120 -0.001 0.000 0.253 140 V C 1.889 177.663 176.094 -0.533 0.000 1.072 140 V CA 2.027 63.929 62.300 -0.663 0.000 1.084 140 V CB -1.265 29.740 31.823 -1.364 0.000 0.676 140 V HN 0.907 nan 8.190 nan 0.000 0.469 141 H N 1.248 120.159 119.070 -0.266 0.000 2.561 141 H HA 0.130 4.686 4.556 -0.000 0.000 0.278 141 H C 2.266 177.554 175.328 -0.066 0.000 1.014 141 H CA 1.048 57.060 56.048 -0.061 0.000 1.211 141 H CB -0.327 29.490 29.762 0.091 0.000 1.365 141 H HN 0.615 nan 8.280 nan 0.000 0.594 142 G N -0.207 108.485 108.800 -0.180 0.000 2.650 142 G HA2 0.015 3.974 3.960 -0.001 0.000 0.214 142 G HA3 0.015 3.974 3.960 -0.001 0.000 0.214 142 G C 1.484 175.866 174.900 -0.863 0.000 1.136 142 G CA 0.072 44.914 45.100 -0.431 0.000 0.789 142 G HN 0.311 nan 8.290 nan 0.000 0.536 143 L N -0.577 120.359 121.223 -0.479 0.000 2.685 143 L HA 0.322 4.661 4.340 -0.001 0.000 0.235 143 L C 0.465 177.353 176.870 0.029 0.000 1.070 143 L CA -0.040 54.619 54.840 -0.302 0.000 0.888 143 L CB 0.790 42.754 42.059 -0.159 0.000 1.203 143 L HN 0.114 nan 8.230 nan 0.000 0.499 144 V N -3.818 116.202 119.914 0.175 0.000 3.167 144 V HA 0.940 5.059 4.120 -0.001 0.000 0.310 144 V C -0.176 176.172 176.094 0.423 0.000 1.207 144 V CA -0.518 61.960 62.300 0.296 0.000 1.059 144 V CB 1.113 33.085 31.823 0.248 0.000 1.079 144 V HN -0.042 nan 8.190 nan 0.000 0.446 145 G N -0.169 108.833 108.800 0.337 0.000 2.491 145 G HA2 0.725 4.685 3.960 -0.001 0.000 0.327 145 G HA3 0.725 4.685 3.960 -0.001 0.000 0.327 145 G C -0.766 174.364 174.900 0.383 0.000 1.189 145 G CA -0.575 44.707 45.100 0.304 0.000 0.956 145 G HN 1.066 nan 8.290 nan 0.000 0.491 146 S N -1.279 114.574 115.700 0.254 0.000 2.588 146 S HA 0.626 5.096 4.470 -0.001 0.000 0.275 146 S C 0.093 174.761 174.600 0.113 0.000 1.130 146 S CA -0.618 57.720 58.200 0.229 0.000 0.855 146 S CB 1.703 65.087 63.200 0.307 0.000 1.116 146 S HN 1.089 nan 8.310 nan 0.000 0.472 147 T N -0.624 113.997 114.554 0.112 0.000 2.932 147 T HA 0.477 4.827 4.350 -0.001 0.000 0.312 147 T C 1.372 176.124 174.700 0.087 0.000 1.071 147 T CA 0.455 62.608 62.100 0.089 0.000 1.128 147 T CB 0.314 69.230 68.868 0.081 0.000 0.984 147 T HN 1.693 nan 8.240 nan 0.000 0.549 148 G N 2.031 110.895 108.800 0.108 0.000 2.184 148 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.264 148 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.264 148 G C 0.342 175.375 174.900 0.220 0.000 0.975 148 G CA 0.425 45.611 45.100 0.144 0.000 0.642 148 G HN 0.827 nan 8.290 nan 0.000 0.536 149 K N 0.209 120.699 120.400 0.150 0.000 2.896 149 K HA 0.634 4.954 4.320 -0.001 0.000 0.210 149 K C 2.007 178.653 176.600 0.077 0.000 1.116 149 K CA 0.264 56.631 56.287 0.133 0.000 1.050 149 K CB 0.595 33.060 32.500 -0.057 0.000 0.812 149 K HN 0.340 nan 8.250 nan 0.000 0.462 150 A N 1.463 124.291 122.820 0.014 0.000 1.869 150 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 150 A C 2.316 179.858 177.584 -0.070 0.000 1.203 150 A CA 2.495 54.489 52.037 -0.071 0.000 0.638 150 A CB -0.614 18.291 19.000 -0.157 0.000 0.831 150 A HN 0.444 nan 8.150 nan 0.000 0.450 151 A N -2.088 120.526 122.820 -0.342 0.000 1.858 151 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 151 A C 2.194 179.637 177.584 -0.235 0.000 1.190 151 A CA 1.695 53.430 52.037 -0.503 0.000 0.617 151 A CB -0.966 17.742 19.000 -0.486 0.000 0.827 151 A HN 0.721 nan 8.150 nan 0.000 0.443 152 Y N 0.338 120.565 120.300 -0.121 0.000 2.114 152 Y HA -0.241 4.308 4.550 -0.001 0.000 0.282 152 Y C 2.468 178.329 175.900 -0.066 0.000 1.165 152 Y CA 2.114 60.166 58.100 -0.080 0.000 1.148 152 Y CB -0.124 38.312 38.460 -0.040 0.000 0.972 152 Y HN 0.101 nan 8.280 nan 0.000 0.504 153 V N -0.133 119.813 119.914 0.054 0.000 2.358 153 V HA -0.317 3.803 4.120 -0.001 0.000 0.246 153 V C 2.556 178.666 176.094 0.026 0.000 1.047 153 V CA 1.586 63.930 62.300 0.074 0.000 1.035 153 V CB -1.354 30.508 31.823 0.065 0.000 0.658 153 V HN 0.571 nan 8.190 nan 0.000 0.452 154 A N 0.102 122.881 122.820 -0.069 0.000 1.883 154 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 154 A C 2.422 179.944 177.584 -0.103 0.000 1.186 154 A CA 2.324 54.312 52.037 -0.081 0.000 0.624 154 A CB -0.828 18.142 19.000 -0.050 0.000 0.822 154 A HN 0.565 nan 8.150 nan 0.000 0.444 155 A N -0.507 122.186 122.820 -0.211 0.000 1.873 155 A HA -0.109 4.210 4.320 -0.001 0.000 0.215 155 A C 2.105 179.583 177.584 -0.175 0.000 1.186 155 A CA 1.706 53.616 52.037 -0.212 0.000 0.616 155 A CB -0.362 18.483 19.000 -0.258 0.000 0.823 155 A HN 0.359 nan 8.150 nan 0.000 0.442 156 K N -0.522 119.733 120.400 -0.243 0.000 2.057 156 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 156 K C 1.832 178.356 176.600 -0.126 0.000 1.049 156 K CA 1.878 58.020 56.287 -0.241 0.000 0.931 156 K CB -0.728 31.534 32.500 -0.398 0.000 0.714 156 K HN 0.686 nan 8.250 nan 0.000 0.440 157 H N -0.010 118.985 119.070 -0.125 0.000 2.319 157 H HA -0.110 4.446 4.556 -0.001 0.000 0.297 157 H C 2.168 177.451 175.328 -0.075 0.000 1.097 157 H CA 2.051 58.054 56.048 -0.076 0.000 1.285 157 H CB -0.636 29.100 29.762 -0.044 0.000 1.368 157 H HN 0.411 nan 8.280 nan 0.000 0.495 158 G N -0.193 108.628 108.800 0.035 0.000 2.440 158 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 158 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 158 G C 1.867 176.736 174.900 -0.051 0.000 1.154 158 G CA 1.304 46.391 45.100 -0.021 0.000 0.767 158 G HN 0.315 nan 8.290 nan 0.000 0.552 159 V N 0.562 120.431 119.914 -0.074 0.000 2.287 159 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 159 V C 3.039 179.086 176.094 -0.079 0.000 1.053 159 V CA 1.673 63.926 62.300 -0.078 0.000 1.027 159 V CB -0.618 31.147 31.823 -0.097 0.000 0.646 159 V HN 0.262 nan 8.190 nan 0.000 0.447 160 V N 0.857 120.713 119.914 -0.097 0.000 2.332 160 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 160 V C 2.598 178.651 176.094 -0.068 0.000 1.055 160 V CA 2.283 64.524 62.300 -0.099 0.000 1.038 160 V CB -1.433 30.300 31.823 -0.150 0.000 0.651 160 V HN 0.625 nan 8.190 nan 0.000 0.450 161 G N -0.283 108.487 108.800 -0.050 0.000 2.433 161 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 161 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 161 G C 1.563 176.438 174.900 -0.041 0.000 1.186 161 G CA 1.080 46.158 45.100 -0.036 0.000 0.779 161 G HN 0.415 nan 8.290 nan 0.000 0.543 162 L N 1.225 122.421 121.223 -0.045 0.000 2.021 162 L HA -0.128 4.211 4.340 -0.001 0.000 0.215 162 L C 2.959 179.805 176.870 -0.040 0.000 1.074 162 L CA 2.807 57.624 54.840 -0.039 0.000 0.760 162 L CB -1.163 40.878 42.059 -0.031 0.000 0.889 162 L HN 0.246 nan 8.230 nan 0.000 0.433 163 T N -0.257 114.266 114.554 -0.052 0.000 2.653 163 T HA -0.274 4.075 4.350 -0.001 0.000 0.268 163 T C 1.812 176.475 174.700 -0.062 0.000 1.035 163 T CA 2.107 64.169 62.100 -0.064 0.000 1.154 163 T CB -0.257 68.564 68.868 -0.078 0.000 0.862 163 T HN 0.418 nan 8.240 nan 0.000 0.441 164 K N 0.569 120.938 120.400 -0.052 0.000 2.009 164 K HA -0.076 4.243 4.320 -0.001 0.000 0.210 164 K C 2.371 178.947 176.600 -0.040 0.000 1.049 164 K CA 1.270 57.531 56.287 -0.043 0.000 0.929 164 K CB -0.725 31.755 32.500 -0.032 0.000 0.714 164 K HN 0.153 nan 8.250 nan 0.000 0.440 165 V N 1.416 121.308 119.914 -0.036 0.000 2.282 165 V HA -0.266 3.854 4.120 -0.001 0.000 0.249 165 V C 2.344 178.417 176.094 -0.034 0.000 1.057 165 V CA 1.848 64.128 62.300 -0.032 0.000 1.032 165 V CB -0.595 31.210 31.823 -0.030 0.000 0.645 165 V HN 0.118 nan 8.190 nan 0.000 0.447 166 V N 0.893 120.784 119.914 -0.038 0.000 2.358 166 V HA -0.128 3.991 4.120 -0.001 0.000 0.246 166 V C 2.686 178.743 176.094 -0.061 0.000 1.047 166 V CA 1.980 64.253 62.300 -0.045 0.000 1.035 166 V CB -1.594 30.201 31.823 -0.048 0.000 0.658 166 V HN 0.596 nan 8.190 nan 0.000 0.452 167 G N 0.354 109.113 108.800 -0.068 0.000 2.491 167 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.218 167 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.218 167 G C 1.593 176.456 174.900 -0.061 0.000 1.180 167 G CA 1.312 46.365 45.100 -0.077 0.000 0.774 167 G HN 0.462 nan 8.290 nan 0.000 0.562 168 L N -0.003 121.192 121.223 -0.047 0.000 2.017 168 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 168 L C 2.890 179.737 176.870 -0.037 0.000 1.073 168 L CA 1.498 56.315 54.840 -0.037 0.000 0.745 168 L CB -0.478 41.564 42.059 -0.029 0.000 0.894 168 L HN 0.290 nan 8.230 nan 0.000 0.432 169 E N -0.677 119.501 120.200 -0.038 0.000 2.268 169 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 169 E C 1.748 178.322 176.600 -0.043 0.000 0.995 169 E CA 1.529 57.908 56.400 -0.035 0.000 0.836 169 E CB 0.019 29.701 29.700 -0.030 0.000 0.763 169 E HN 0.581 nan 8.360 nan 0.000 0.491 170 T N -2.721 111.799 114.554 -0.055 0.000 3.069 170 T HA 0.378 4.727 4.350 -0.001 0.000 0.252 170 T C 1.811 176.469 174.700 -0.069 0.000 1.053 170 T CA 0.283 62.342 62.100 -0.068 0.000 0.964 170 T CB 0.532 69.344 68.868 -0.092 0.000 1.005 170 T HN 0.085 nan 8.240 nan 0.000 0.532 171 A N 2.801 125.587 122.820 -0.057 0.000 1.927 171 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 171 A C 2.527 180.083 177.584 -0.047 0.000 1.185 171 A CA 2.264 54.270 52.037 -0.052 0.000 0.639 171 A CB -1.554 17.423 19.000 -0.038 0.000 0.820 171 A HN 0.719 nan 8.150 nan 0.000 0.451 172 T N -1.789 112.741 114.554 -0.038 0.000 3.194 172 T HA 0.271 4.621 4.350 -0.001 0.000 0.251 172 T C 0.709 175.388 174.700 -0.034 0.000 1.132 172 T CA 0.642 62.723 62.100 -0.031 0.000 1.028 172 T CB -0.714 68.141 68.868 -0.023 0.000 0.976 172 T HN 0.692 nan 8.240 nan 0.000 0.535 173 S N 0.460 116.131 115.700 -0.049 0.000 2.798 173 S HA 0.509 4.978 4.470 -0.001 0.000 0.312 173 S C 0.336 174.887 174.600 -0.081 0.000 1.122 173 S CA -1.053 57.115 58.200 -0.054 0.000 0.949 173 S CB 1.050 64.214 63.200 -0.060 0.000 1.235 173 S HN 0.071 nan 8.310 nan 0.000 0.552 174 N N -0.027 118.615 118.700 -0.097 0.000 2.268 174 N HA 0.220 4.960 4.740 -0.001 0.000 0.204 174 N C -0.543 174.771 175.510 -0.327 0.000 1.124 174 N CA 0.111 53.067 53.050 -0.157 0.000 0.838 174 N CB 0.272 38.719 38.487 -0.067 0.000 0.994 174 N HN 0.379 nan 8.380 nan 0.000 0.489 175 V N 1.270 121.029 119.914 -0.259 0.000 2.465 175 V HA 0.331 4.451 4.120 -0.001 0.000 0.279 175 V C 0.765 176.699 176.094 -0.266 0.000 1.045 175 V CA -0.589 61.523 62.300 -0.314 0.000 0.938 175 V CB 1.291 32.993 31.823 -0.202 0.000 0.986 175 V HN 0.199 nan 8.190 nan 0.000 0.467 176 T N 1.212 115.578 114.554 -0.315 0.000 2.932 176 T HA 0.643 4.993 4.350 -0.001 0.000 0.289 176 T C -0.726 173.847 174.700 -0.210 0.000 1.039 176 T CA -0.753 61.202 62.100 -0.241 0.000 1.024 176 T CB 1.745 70.462 68.868 -0.251 0.000 1.090 176 T HN 0.809 nan 8.240 nan 0.000 0.496 177 C N 3.391 122.587 119.300 -0.174 0.000 2.516 177 C HA 0.788 5.247 4.460 -0.001 0.000 0.338 177 C C -1.268 173.625 174.990 -0.161 0.000 1.132 177 C CA -0.391 58.537 59.018 -0.150 0.000 1.310 177 C CB -0.198 27.474 27.740 -0.113 0.000 1.898 177 C HN 1.003 nan 8.230 nan 0.000 0.452 178 N N 2.567 121.161 118.700 -0.177 0.000 2.732 178 N HA 0.768 5.507 4.740 -0.001 0.000 0.259 178 N C -1.293 174.113 175.510 -0.173 0.000 1.402 178 N CA -0.428 52.492 53.050 -0.217 0.000 0.829 178 N CB 2.195 40.464 38.487 -0.363 0.000 1.495 178 N HN 0.871 nan 8.380 nan 0.000 0.511 179 A N 0.711 123.428 122.820 -0.172 0.000 2.365 179 A HA 0.757 5.077 4.320 -0.001 0.000 0.318 179 A C -0.654 176.879 177.584 -0.084 0.000 1.091 179 A CA -0.538 51.433 52.037 -0.110 0.000 0.763 179 A CB 0.689 19.635 19.000 -0.091 0.000 1.248 179 A HN 0.571 nan 8.150 nan 0.000 0.442 180 I N 0.801 121.348 120.570 -0.039 0.000 2.412 180 I HA 0.314 4.484 4.170 -0.001 0.000 0.296 180 I C -0.667 175.451 176.117 0.001 0.000 0.987 180 I CA -0.350 60.962 61.300 0.021 0.000 1.180 180 I CB 1.825 39.853 38.000 0.047 0.000 1.340 180 I HN 0.570 nan 8.210 nan 0.000 0.455 181 C N 7.264 126.571 119.300 0.011 0.000 2.621 181 C HA 0.363 4.823 4.460 -0.001 0.000 0.272 181 C C -2.299 172.650 174.990 -0.067 0.000 1.119 181 C CA -1.532 57.453 59.018 -0.056 0.000 1.593 181 C CB -0.416 27.271 27.740 -0.088 0.000 1.749 181 C HN 0.427 nan 8.230 nan 0.000 0.420 182 P HA 0.291 nan 4.420 nan 0.000 0.274 182 P C 0.476 177.696 177.300 -0.134 0.000 1.231 182 P CA 0.612 63.700 63.100 -0.020 0.000 0.790 182 P CB 0.960 32.684 31.700 0.040 0.000 0.951 183 G N 0.263 109.034 108.800 -0.048 0.000 2.975 183 G HA2 0.156 4.116 3.960 -0.001 0.000 0.159 183 G HA3 0.156 4.116 3.960 -0.001 0.000 0.159 183 G C -1.080 173.902 174.900 0.135 0.000 1.525 183 G CA -0.682 44.369 45.100 -0.081 0.000 1.075 183 G HN 0.399 nan 8.290 nan 0.000 0.574 184 W N 0.025 121.530 121.300 0.342 0.000 2.381 184 W HA 0.459 5.118 4.660 -0.001 0.000 0.321 184 W C -0.228 176.536 176.519 0.409 0.000 1.407 184 W CA -0.092 57.488 57.345 0.391 0.000 1.274 184 W CB 0.823 30.523 29.460 0.399 0.000 1.310 184 W HN 0.024 nan 8.180 nan 0.000 0.551 185 V N 5.854 126.122 119.914 0.590 0.000 2.604 185 V HA 0.242 4.362 4.120 -0.001 0.000 0.305 185 V C -0.468 175.775 176.094 0.248 0.000 1.043 185 V CA -1.312 61.218 62.300 0.383 0.000 0.888 185 V CB 1.754 33.700 31.823 0.205 0.000 0.995 185 V HN 0.217 nan 8.190 nan 0.000 0.429 186 L N 5.858 127.095 121.223 0.024 0.000 2.454 186 L HA 0.419 4.758 4.340 -0.001 0.000 0.284 186 L C 0.670 177.451 176.870 -0.148 0.000 1.139 186 L CA 0.759 55.391 54.840 -0.347 0.000 0.911 186 L CB 0.279 42.010 42.059 -0.548 0.000 1.262 186 L HN 0.955 nan 8.230 nan 0.000 0.453 187 T N 1.804 116.300 114.554 -0.097 0.000 2.936 187 T HA 0.548 4.898 4.350 -0.001 0.000 0.282 187 T C -1.847 172.821 174.700 -0.052 0.000 1.003 187 T CA -1.834 60.244 62.100 -0.036 0.000 1.005 187 T CB 1.392 70.273 68.868 0.022 0.000 1.097 187 T HN 0.300 nan 8.240 nan 0.000 0.532 188 P HA -0.059 nan 4.420 nan 0.000 0.216 188 P C 1.718 179.015 177.300 -0.005 0.000 1.150 188 P CA 0.235 63.324 63.100 -0.019 0.000 0.837 188 P CB -0.056 31.642 31.700 -0.004 0.000 0.786 189 L N -0.180 121.052 121.223 0.016 0.000 2.013 189 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 189 L C 2.155 179.056 176.870 0.052 0.000 1.073 189 L CA 2.023 56.885 54.840 0.036 0.000 0.753 189 L CB -1.310 40.778 42.059 0.049 0.000 0.890 189 L HN -0.155 nan 8.230 nan 0.000 0.432 190 V N -0.788 119.159 119.914 0.054 0.000 2.427 190 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 190 V C 2.572 178.648 176.094 -0.029 0.000 1.051 190 V CA 1.634 63.978 62.300 0.073 0.000 1.048 190 V CB -0.557 31.326 31.823 0.100 0.000 0.666 190 V HN 0.549 nan 8.190 nan 0.000 0.456 191 Q N 0.613 120.366 119.800 -0.079 0.000 2.124 191 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 191 Q C 2.156 178.141 176.000 -0.025 0.000 0.977 191 Q CA 1.700 57.455 55.803 -0.080 0.000 0.850 191 Q CB -0.238 28.450 28.738 -0.085 0.000 0.901 191 Q HN 0.604 nan 8.270 nan 0.000 0.429 192 K N -0.035 120.362 120.400 -0.005 0.000 2.020 192 K HA -0.259 4.060 4.320 -0.001 0.000 0.212 192 K C 2.235 178.849 176.600 0.023 0.000 1.050 192 K CA 1.839 58.133 56.287 0.011 0.000 0.929 192 K CB -0.357 32.153 32.500 0.018 0.000 0.714 192 K HN 0.359 nan 8.250 nan 0.000 0.443 193 Q N 0.700 120.527 119.800 0.044 0.000 2.047 193 Q HA -0.213 4.126 4.340 -0.001 0.000 0.211 193 Q C 2.291 178.314 176.000 0.038 0.000 1.005 193 Q CA 1.936 57.773 55.803 0.058 0.000 0.866 193 Q CB -0.352 28.449 28.738 0.105 0.000 0.938 193 Q HN 0.323 nan 8.270 nan 0.000 0.414 194 I N 0.671 121.260 120.570 0.032 0.000 2.127 194 I HA -0.314 3.856 4.170 -0.001 0.000 0.241 194 I C 1.797 177.921 176.117 0.010 0.000 1.075 194 I CA 1.297 62.611 61.300 0.023 0.000 1.334 194 I CB -0.311 37.706 38.000 0.028 0.000 1.040 194 I HN 0.194 nan 8.210 nan 0.000 0.405 195 D N 0.862 121.265 120.400 0.005 0.000 2.133 195 D HA -0.217 4.423 4.640 -0.001 0.000 0.192 195 D C 1.801 178.103 176.300 0.004 0.000 1.001 195 D CA 1.506 55.506 54.000 0.001 0.000 0.844 195 D CB -0.433 40.366 40.800 -0.001 0.000 0.944 195 D HN 0.312 nan 8.370 nan 0.000 0.447 196 D N -0.139 120.266 120.400 0.009 0.000 2.117 196 D HA -0.091 4.549 4.640 -0.001 0.000 0.197 196 D C 2.194 178.499 176.300 0.008 0.000 0.987 196 D CA 0.629 54.635 54.000 0.010 0.000 0.829 196 D CB -0.040 40.769 40.800 0.016 0.000 0.961 196 D HN 0.093 nan 8.370 nan 0.000 0.460 197 R N 0.811 121.316 120.500 0.009 0.000 2.083 197 R HA -0.049 4.291 4.340 -0.001 0.000 0.237 197 R C 2.209 178.507 176.300 -0.002 0.000 1.137 197 R CA 1.169 57.271 56.100 0.004 0.000 0.951 197 R CB -1.005 29.297 30.300 0.002 0.000 0.851 197 R HN 0.175 nan 8.270 nan 0.000 0.434 198 A N 1.367 124.185 122.820 -0.003 0.000 1.940 198 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 198 A C 2.340 179.921 177.584 -0.005 0.000 1.176 198 A CA 1.825 53.858 52.037 -0.007 0.000 0.631 198 A CB -0.522 18.474 19.000 -0.007 0.000 0.814 198 A HN 0.371 nan 8.150 nan 0.000 0.446 199 A N -0.317 122.502 122.820 -0.002 0.000 2.172 199 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 199 A C 1.840 179.423 177.584 -0.002 0.000 1.154 199 A CA 1.268 53.304 52.037 -0.002 0.000 0.701 199 A CB -0.755 18.245 19.000 0.000 0.000 0.789 199 A HN 0.704 nan 8.150 nan 0.000 0.465 200 N N 0.121 118.820 118.700 -0.002 0.000 2.494 200 N HA 0.065 4.804 4.740 -0.001 0.000 0.182 200 N C 0.605 176.113 175.510 -0.004 0.000 1.076 200 N CA 0.726 53.775 53.050 -0.002 0.000 0.908 200 N CB -0.087 38.400 38.487 -0.001 0.000 0.967 200 N HN 0.524 nan 8.380 nan 0.000 0.449 201 G N -0.457 108.340 108.800 -0.006 0.000 3.115 201 G HA2 0.057 4.017 3.960 -0.001 0.000 0.291 201 G HA3 0.057 4.017 3.960 -0.001 0.000 0.291 201 G C -0.170 174.725 174.900 -0.010 0.000 1.012 201 G CA -0.198 44.897 45.100 -0.007 0.000 0.929 201 G HN 0.572 nan 8.290 nan 0.000 0.413 202 G N 1.204 109.996 108.800 -0.013 0.000 1.834 202 G HA2 0.550 4.510 3.960 -0.001 0.000 0.247 202 G HA3 0.550 4.510 3.960 -0.001 0.000 0.247 202 G C -0.697 174.189 174.900 -0.024 0.000 1.691 202 G CA 0.143 45.233 45.100 -0.017 0.000 0.922 202 G HN 1.092 nan 8.290 nan 0.000 0.682 203 D N 2.989 123.369 120.400 -0.033 0.000 2.455 203 D HA 0.379 5.018 4.640 -0.001 0.000 0.241 203 D C -0.670 175.597 176.300 -0.054 0.000 1.138 203 D CA -1.075 52.899 54.000 -0.043 0.000 0.877 203 D CB 1.557 42.324 40.800 -0.055 0.000 1.187 203 D HN 0.099 nan 8.370 nan 0.000 0.451 204 P HA -0.102 nan 4.420 nan 0.000 0.220 204 P C 1.414 178.671 177.300 -0.071 0.000 1.148 204 P CA 0.489 63.565 63.100 -0.040 0.000 0.803 204 P CB 0.179 31.867 31.700 -0.021 0.000 0.782 205 L N -0.758 120.389 121.223 -0.127 0.000 2.072 205 L HA -0.180 4.159 4.340 -0.001 0.000 0.205 205 L C 2.451 179.081 176.870 -0.400 0.000 1.079 205 L CA 1.717 56.398 54.840 -0.265 0.000 0.752 205 L CB -0.555 41.332 42.059 -0.285 0.000 0.906 205 L HN -0.043 nan 8.230 nan 0.000 0.436 206 Q N 0.273 119.919 119.800 -0.256 0.000 2.050 206 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 206 Q C 2.089 178.028 176.000 -0.102 0.000 0.980 206 Q CA 2.329 58.026 55.803 -0.178 0.000 0.840 206 Q CB -0.439 28.244 28.738 -0.091 0.000 0.898 206 Q HN 0.506 nan 8.270 nan 0.000 0.424 207 A N 0.377 123.149 122.820 -0.079 0.000 1.908 207 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 207 A C 2.074 179.629 177.584 -0.049 0.000 1.181 207 A CA 1.982 53.992 52.037 -0.045 0.000 0.627 207 A CB -0.779 18.206 19.000 -0.025 0.000 0.818 207 A HN 0.637 nan 8.150 nan 0.000 0.445 208 Q N -1.566 118.201 119.800 -0.055 0.000 2.083 208 Q HA -0.223 4.117 4.340 -0.001 0.000 0.198 208 Q C 1.931 177.885 176.000 -0.077 0.000 0.969 208 Q CA 1.506 57.281 55.803 -0.047 0.000 0.838 208 Q CB -0.259 28.493 28.738 0.024 0.000 0.900 208 Q HN 0.733 nan 8.270 nan 0.000 0.436 209 H N 1.435 120.406 119.070 -0.164 0.000 2.289 209 H HA -0.140 4.416 4.556 -0.001 0.000 0.296 209 H C 1.719 176.946 175.328 -0.168 0.000 1.091 209 H CA 1.748 57.696 56.048 -0.167 0.000 1.274 209 H CB -0.486 29.210 29.762 -0.110 0.000 1.364 209 H HN 0.429 nan 8.280 nan 0.000 0.490 210 D N 0.026 120.428 120.400 0.003 0.000 2.133 210 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 210 D C 2.312 178.556 176.300 -0.092 0.000 0.997 210 D CA 0.624 54.601 54.000 -0.038 0.000 0.840 210 D CB -0.293 40.492 40.800 -0.024 0.000 0.947 210 D HN 0.136 nan 8.370 nan 0.000 0.452 211 L N 0.263 121.387 121.223 -0.165 0.000 2.072 211 L HA -0.015 4.325 4.340 -0.001 0.000 0.205 211 L C 2.263 178.857 176.870 -0.459 0.000 1.079 211 L CA 1.217 55.881 54.840 -0.293 0.000 0.752 211 L CB -0.612 41.178 42.059 -0.449 0.000 0.906 211 L HN 0.069 nan 8.230 nan 0.000 0.436 212 L N -1.817 119.089 121.223 -0.528 0.000 2.446 212 L HA 0.073 4.413 4.340 -0.001 0.000 0.219 212 L C 2.482 179.182 176.870 -0.283 0.000 1.116 212 L CA 0.618 55.133 54.840 -0.541 0.000 0.844 212 L CB -0.741 40.944 42.059 -0.623 0.000 0.970 212 L HN 0.173 nan 8.230 nan 0.000 0.457 213 A N 0.924 123.615 122.820 -0.214 0.000 1.917 213 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 213 A C 2.274 179.765 177.584 -0.155 0.000 1.182 213 A CA 2.197 54.130 52.037 -0.172 0.000 0.633 213 A CB -0.447 18.478 19.000 -0.125 0.000 0.819 213 A HN 0.527 nan 8.150 nan 0.000 0.448 214 E N -0.986 119.136 120.200 -0.131 0.000 2.106 214 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 214 E C 1.457 177.913 176.600 -0.240 0.000 0.984 214 E CA 1.259 57.581 56.400 -0.129 0.000 0.806 214 E CB 0.041 29.702 29.700 -0.065 0.000 0.750 214 E HN 0.372 nan 8.360 nan 0.000 0.458 215 K N -0.353 119.835 120.400 -0.353 0.000 2.399 215 K HA 0.112 4.431 4.320 -0.001 0.000 0.196 215 K C 0.257 176.429 176.600 -0.714 0.000 1.103 215 K CA 0.183 55.970 56.287 -0.833 0.000 0.986 215 K CB 0.942 32.560 32.500 -1.470 0.000 0.952 215 K HN 0.072 nan 8.250 nan 0.000 0.541 216 Q N 1.144 120.764 119.800 -0.300 0.000 2.932 216 Q HA 0.205 4.544 4.340 -0.001 0.000 0.248 216 Q C -2.273 173.663 176.000 -0.106 0.000 0.982 216 Q CA -1.782 53.983 55.803 -0.064 0.000 0.730 216 Q CB 1.514 30.338 28.738 0.144 0.000 1.249 216 Q HN -0.188 nan 8.270 nan 0.000 0.476 217 P HA -0.259 nan 4.420 nan 0.000 0.217 217 P C 1.181 178.417 177.300 -0.106 0.000 1.151 217 P CA 1.811 64.851 63.100 -0.101 0.000 0.849 217 P CB 0.166 31.829 31.700 -0.063 0.000 0.787 218 S N -0.381 115.277 115.700 -0.070 0.000 2.440 218 S HA -0.164 4.305 4.470 -0.001 0.000 0.238 218 S C 1.323 175.837 174.600 -0.143 0.000 1.010 218 S CA 0.996 59.149 58.200 -0.078 0.000 0.972 218 S CB -1.458 61.726 63.200 -0.027 0.000 0.774 218 S HN 0.154 nan 8.310 nan 0.000 0.501 219 L N -0.927 120.171 121.223 -0.209 0.000 4.179 219 L HA -0.217 4.123 4.340 -0.001 0.000 0.418 219 L C 0.230 176.953 176.870 -0.246 0.000 1.168 219 L CA 0.303 54.961 54.840 -0.304 0.000 0.972 219 L CB -2.652 39.087 42.059 -0.532 0.000 2.005 219 L HN 0.663 nan 8.230 nan 0.000 0.935 220 A N -0.737 121.950 122.820 -0.220 0.000 2.449 220 A HA 0.804 5.123 4.320 -0.001 0.000 0.302 220 A C -0.488 177.008 177.584 -0.146 0.000 1.048 220 A CA -0.460 51.488 52.037 -0.149 0.000 0.708 220 A CB 0.870 19.875 19.000 0.009 0.000 1.274 220 A HN 0.058 nan 8.150 nan 0.000 0.410 221 F N 1.124 121.140 119.950 0.111 0.000 2.418 221 F HA 0.379 4.906 4.527 -0.001 0.000 0.341 221 F C 0.883 176.799 175.800 0.194 0.000 1.120 221 F CA -0.038 58.057 58.000 0.159 0.000 1.232 221 F CB 1.019 40.095 39.000 0.126 0.000 1.175 221 F HN 0.300 nan 8.300 nan 0.000 0.569 222 V N 1.465 121.646 119.914 0.444 0.000 2.811 222 V HA 0.217 4.336 4.120 -0.001 0.000 0.302 222 V C 0.340 176.553 176.094 0.197 0.000 1.063 222 V CA -0.495 62.043 62.300 0.396 0.000 1.088 222 V CB 1.151 33.176 31.823 0.337 0.000 0.982 222 V HN 0.894 nan 8.190 nan 0.000 0.485 223 T N 2.037 116.493 114.554 -0.163 0.000 2.925 223 T HA 0.427 4.777 4.350 -0.001 0.000 0.285 223 T C -1.917 172.700 174.700 -0.138 0.000 1.021 223 T CA -2.133 59.811 62.100 -0.260 0.000 1.042 223 T CB 1.856 70.406 68.868 -0.530 0.000 1.037 223 T HN 0.405 nan 8.240 nan 0.000 0.481 224 P HA -0.143 nan 4.420 nan 0.000 0.217 224 P C 1.349 178.647 177.300 -0.004 0.000 1.151 224 P CA 1.088 64.184 63.100 -0.008 0.000 0.849 224 P CB 0.152 31.852 31.700 0.000 0.000 0.787 225 E N -1.417 118.755 120.200 -0.046 0.000 2.077 225 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 225 E C 1.930 178.585 176.600 0.091 0.000 0.989 225 E CA 0.955 57.358 56.400 0.005 0.000 0.800 225 E CB -0.239 29.463 29.700 0.003 0.000 0.746 225 E HN 0.336 nan 8.360 nan 0.000 0.452 226 H N 0.448 119.560 119.070 0.070 0.000 2.353 226 H HA -0.160 4.396 4.556 0.000 0.000 0.298 226 H C 2.277 177.651 175.328 0.077 0.000 1.103 226 H CA 1.218 57.309 56.048 0.072 0.000 1.293 226 H CB -0.505 29.305 29.762 0.079 0.000 1.372 226 H HN 0.245 nan 8.280 nan 0.000 0.501 227 L N -0.440 120.900 121.223 0.195 0.000 2.027 227 L HA -0.050 4.289 4.340 -0.001 0.000 0.206 227 L C 2.832 179.768 176.870 0.111 0.000 1.074 227 L CA 1.101 56.025 54.840 0.140 0.000 0.745 227 L CB -0.918 41.206 42.059 0.108 0.000 0.898 227 L HN 0.326 nan 8.230 nan 0.000 0.433 228 G N -0.238 108.614 108.800 0.087 0.000 2.476 228 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 228 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 228 G C 1.436 176.390 174.900 0.089 0.000 1.164 228 G CA 0.536 45.677 45.100 0.068 0.000 0.768 228 G HN 0.305 nan 8.290 nan 0.000 0.560 229 E N 0.179 120.447 120.200 0.113 0.000 2.110 229 E HA -0.055 4.295 4.350 -0.001 0.000 0.193 229 E C 2.512 179.215 176.600 0.173 0.000 0.988 229 E CA 0.301 56.780 56.400 0.131 0.000 0.804 229 E CB -0.340 29.439 29.700 0.133 0.000 0.745 229 E HN 0.436 nan 8.360 nan 0.000 0.458 230 L N 0.715 122.043 121.223 0.175 0.000 2.017 230 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 230 L C 2.453 179.460 176.870 0.228 0.000 1.073 230 L CA 0.994 55.968 54.840 0.223 0.000 0.745 230 L CB -0.244 41.935 42.059 0.201 0.000 0.894 230 L HN -0.006 nan 8.230 nan 0.000 0.432 231 V N 0.122 120.122 119.914 0.142 0.000 2.282 231 V HA -0.345 3.774 4.120 -0.001 0.000 0.249 231 V C 2.434 178.586 176.094 0.097 0.000 1.057 231 V CA 2.019 64.374 62.300 0.093 0.000 1.032 231 V CB -0.590 31.267 31.823 0.058 0.000 0.645 231 V HN 0.434 nan 8.190 nan 0.000 0.447 232 L N -0.449 120.841 121.223 0.111 0.000 2.017 232 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 232 L C 2.183 179.122 176.870 0.114 0.000 1.073 232 L CA 1.958 56.854 54.840 0.094 0.000 0.745 232 L CB -0.839 41.271 42.059 0.084 0.000 0.894 232 L HN 0.326 nan 8.230 nan 0.000 0.432 233 F N 0.101 120.093 119.950 0.070 0.000 2.063 233 F HA -0.329 4.198 4.527 -0.001 0.000 0.298 233 F C 2.114 177.953 175.800 0.065 0.000 1.105 233 F CA 2.303 60.356 58.000 0.088 0.000 1.215 233 F CB -0.504 38.579 39.000 0.137 0.000 0.972 233 F HN 0.072 nan 8.300 nan 0.000 0.483 234 L N -0.813 120.449 121.223 0.064 0.000 2.187 234 L HA -0.291 4.049 4.340 -0.001 0.000 0.213 234 L C 2.277 179.054 176.870 -0.155 0.000 1.100 234 L CA 1.005 55.783 54.840 -0.104 0.000 0.765 234 L CB -0.827 41.189 42.059 -0.072 0.000 0.904 234 L HN 0.329 nan 8.230 nan 0.000 0.437 235 C N -1.001 118.260 119.300 -0.064 0.000 2.594 235 C HA 0.065 4.525 4.460 -0.001 0.000 0.265 235 C C 1.900 176.935 174.990 0.075 0.000 1.351 235 C CA -0.226 58.821 59.018 0.048 0.000 1.744 235 C CB -1.027 26.788 27.740 0.125 0.000 1.890 235 C HN 0.570 nan 8.230 nan 0.000 0.551 236 S N 0.968 116.604 115.700 -0.107 0.000 2.608 236 S HA 0.132 4.601 4.470 -0.001 0.000 0.261 236 S C 0.770 175.309 174.600 -0.100 0.000 1.314 236 S CA -0.134 57.995 58.200 -0.119 0.000 0.992 236 S CB 0.522 63.575 63.200 -0.245 0.000 0.935 236 S HN 0.543 nan 8.310 nan 0.000 0.564 237 E N 0.872 121.045 120.200 -0.045 0.000 2.171 237 E HA -0.167 4.183 4.350 -0.001 0.000 0.197 237 E C 2.114 178.668 176.600 -0.077 0.000 0.997 237 E CA 1.312 57.701 56.400 -0.018 0.000 0.810 237 E CB -0.484 29.219 29.700 0.005 0.000 0.738 237 E HN 0.799 nan 8.360 nan 0.000 0.467 238 A N 0.822 123.542 122.820 -0.167 0.000 2.168 238 A HA 0.015 4.335 4.320 -0.001 0.000 0.215 238 A C 2.178 179.631 177.584 -0.218 0.000 1.152 238 A CA 1.122 53.074 52.037 -0.142 0.000 0.716 238 A CB -0.308 18.623 19.000 -0.115 0.000 0.794 238 A HN 0.314 nan 8.150 nan 0.000 0.465 239 G N -0.292 108.279 108.800 -0.382 0.000 3.042 239 G HA2 0.106 4.066 3.960 -0.001 0.000 0.212 239 G HA3 0.106 4.066 3.960 -0.001 0.000 0.212 239 G C 1.575 176.384 174.900 -0.151 0.000 1.166 239 G CA 0.959 45.897 45.100 -0.270 0.000 0.767 239 G HN 0.697 nan 8.290 nan 0.000 0.546 240 S N 0.189 115.826 115.700 -0.105 0.000 2.400 240 S HA -0.124 4.346 4.470 -0.001 0.000 0.232 240 S C 1.721 176.277 174.600 -0.073 0.000 1.025 240 S CA 1.108 59.256 58.200 -0.086 0.000 0.993 240 S CB -0.038 63.140 63.200 -0.036 0.000 0.808 240 S HN 0.250 nan 8.310 nan 0.000 0.478 241 Q N 0.651 120.433 119.800 -0.030 0.000 2.155 241 Q HA 0.430 4.769 4.340 -0.001 0.000 0.220 241 Q C -0.649 175.356 176.000 0.009 0.000 0.819 241 Q CA -0.080 55.717 55.803 -0.010 0.000 1.032 241 Q CB 0.934 29.685 28.738 0.021 0.000 1.151 241 Q HN 0.443 nan 8.270 nan 0.000 0.487 242 V N 2.234 122.137 119.914 -0.019 0.000 2.455 242 V HA 0.347 4.466 4.120 -0.001 0.000 0.273 242 V C 0.220 176.233 176.094 -0.135 0.000 1.045 242 V CA -0.027 62.238 62.300 -0.059 0.000 0.976 242 V CB 0.541 32.249 31.823 -0.192 0.000 0.993 242 V HN 0.121 nan 8.190 nan 0.000 0.475 243 R N 3.371 123.808 120.500 -0.104 0.000 2.508 243 R HA 0.499 4.839 4.340 -0.001 0.000 0.283 243 R C 0.624 176.871 176.300 -0.089 0.000 1.120 243 R CA -0.279 55.757 56.100 -0.106 0.000 0.958 243 R CB 1.836 32.091 30.300 -0.074 0.000 1.215 243 R HN 0.948 nan 8.270 nan 0.000 0.427 244 G N 1.286 110.020 108.800 -0.110 0.000 2.198 244 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 244 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 244 G C 0.012 174.863 174.900 -0.082 0.000 1.025 244 G CA 0.424 45.472 45.100 -0.086 0.000 0.769 244 G HN 0.789 nan 8.290 nan 0.000 0.507 245 A N -0.703 122.034 122.820 -0.139 0.000 2.294 245 A HA 1.005 5.324 4.320 -0.001 0.000 0.330 245 A C 0.431 177.940 177.584 -0.125 0.000 1.133 245 A CA 0.313 52.286 52.037 -0.107 0.000 0.836 245 A CB 1.610 20.531 19.000 -0.131 0.000 1.190 245 A HN 2.057 nan 8.150 nan 0.000 0.492 246 A N 1.095 123.929 122.820 0.024 0.000 2.483 246 A HA 0.565 4.885 4.320 -0.001 0.000 0.308 246 A C -1.534 176.188 177.584 0.230 0.000 1.291 246 A CA -0.281 51.779 52.037 0.038 0.000 0.774 246 A CB 0.083 19.079 19.000 -0.007 0.000 1.134 246 A HN 0.639 nan 8.150 nan 0.000 0.471 247 W N 3.230 124.507 121.300 -0.038 0.000 2.391 247 W HA 0.375 5.036 4.660 0.001 0.000 0.311 247 W C -0.091 176.402 176.519 -0.042 0.000 1.087 247 W CA -1.409 55.916 57.345 -0.034 0.000 1.209 247 W CB 1.005 30.453 29.460 -0.020 0.000 1.273 247 W HN 0.744 nan 8.180 nan 0.000 0.482 248 N N 1.819 120.599 118.700 0.134 0.000 2.455 248 N HA 0.394 5.134 4.740 -0.001 0.000 0.280 248 N C -1.244 174.293 175.510 0.044 0.000 1.055 248 N CA -0.433 52.645 53.050 0.046 0.000 0.961 248 N CB 1.939 40.425 38.487 -0.003 0.000 1.121 248 N HN 0.081 nan 8.380 nan 0.000 0.476 249 V N 2.253 122.200 119.914 0.054 0.000 2.326 249 V HA 0.253 4.373 4.120 -0.001 0.000 0.281 249 V C -0.423 175.725 176.094 0.091 0.000 1.015 249 V CA -0.541 61.800 62.300 0.069 0.000 0.823 249 V CB 0.763 32.647 31.823 0.102 0.000 1.009 249 V HN 0.946 nan 8.190 nan 0.000 0.436 250 D N 2.606 123.072 120.400 0.109 0.000 2.682 250 D HA 0.107 4.747 4.640 -0.001 0.000 0.291 250 D C 1.107 177.549 176.300 0.237 0.000 1.585 250 D CA 0.319 54.424 54.000 0.175 0.000 0.845 250 D CB -0.111 40.760 40.800 0.118 0.000 1.323 250 D HN 0.792 nan 8.370 nan 0.000 0.438 251 G N 0.446 109.339 108.800 0.156 0.000 2.296 251 G HA2 0.016 3.976 3.960 -0.001 0.000 0.282 251 G HA3 0.016 3.976 3.960 -0.001 0.000 0.282 251 G C 1.283 176.243 174.900 0.100 0.000 1.014 251 G CA 1.108 46.276 45.100 0.112 0.000 0.812 251 G HN 1.578 nan 8.290 nan 0.000 0.508 252 G N -2.393 106.477 108.800 0.117 0.000 2.179 252 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.220 252 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.220 252 G C 1.217 176.214 174.900 0.162 0.000 0.990 252 G CA 0.848 46.004 45.100 0.094 0.000 0.646 252 G HN 1.063 nan 8.290 nan 0.000 0.517 253 W N 1.151 122.460 121.300 0.014 0.000 2.304 253 W HA -0.039 4.620 4.660 -0.001 0.000 0.315 253 W C 2.001 178.523 176.519 0.004 0.000 1.233 253 W CA 2.073 59.429 57.345 0.018 0.000 1.261 253 W CB -0.642 28.828 29.460 0.016 0.000 1.150 253 W HN 0.310 nan 8.180 nan 0.000 0.494 254 L N 0.456 121.892 121.223 0.356 0.000 2.418 254 L HA -0.028 4.312 4.340 -0.001 0.000 0.218 254 L C 2.617 179.562 176.870 0.124 0.000 1.125 254 L CA 0.733 55.703 54.840 0.217 0.000 0.835 254 L CB -1.072 41.046 42.059 0.098 0.000 0.953 254 L HN -0.097 nan 8.230 nan 0.000 0.454 255 A N 0.166 123.044 122.820 0.096 0.000 2.014 255 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 255 A C 1.294 178.903 177.584 0.041 0.000 1.163 255 A CA 0.597 52.663 52.037 0.049 0.000 0.652 255 A CB -0.280 18.738 19.000 0.030 0.000 0.808 255 A HN 0.557 nan 8.150 nan 0.000 0.449 256 Q N 0.000 119.829 119.800 0.048 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 256 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 256 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481