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 1yum_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKRIGLFGGT FDPVHIGHMR SAVEMAEQFA LDELRLLPNA RPPHRETPQV DATA SEQUENCE SAAQRLAMVE RAVAGVERLT VDPRELQRDK PSYTIDTLES VRAELAADDQ DATA SEQUENCE LFMLIGWDAF CGLPTWHRWE ALLDHCHIVV LQRPDADSEP PESLRDLLAA DATA SEQUENCE RSVADPQALK GPGGQITFVW QTPLAVSATQ IRALLGAGRS VRFLVPDAVL DATA SEQUENCE NYIEAHHLYR AP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.939 174.900 0.064 0.000 0.946 2 G CA 0.000 45.129 45.100 0.048 0.000 0.502 3 K N 0.161 120.603 120.400 0.070 0.000 2.126 3 K HA 0.607 4.926 4.320 -0.000 0.000 0.257 3 K C -0.237 176.442 176.600 0.132 0.000 1.007 3 K CA -0.406 55.932 56.287 0.085 0.000 0.928 3 K CB 1.410 33.952 32.500 0.070 0.000 1.013 3 K HN 0.367 nan 8.250 nan 0.000 0.473 4 R N 1.819 122.412 120.500 0.155 0.000 2.409 4 R HA 0.447 4.787 4.340 -0.000 0.000 0.313 4 R C -0.788 175.633 176.300 0.200 0.000 0.953 4 R CA -0.357 55.896 56.100 0.256 0.000 0.849 4 R CB 0.835 31.276 30.300 0.235 0.000 1.171 4 R HN 0.508 nan 8.270 nan 0.000 0.458 5 I N 1.508 122.246 120.570 0.281 0.000 2.499 5 I HA 0.413 4.582 4.170 -0.000 0.000 0.288 5 I C 0.318 176.586 176.117 0.251 0.000 1.048 5 I CA -0.850 60.567 61.300 0.196 0.000 1.062 5 I CB 2.405 40.486 38.000 0.135 0.000 1.238 5 I HN 0.624 nan 8.210 nan 0.000 0.426 6 G N 6.220 115.109 108.800 0.149 0.000 2.410 6 G HA2 0.776 4.736 3.960 -0.000 0.000 0.330 6 G HA3 0.776 4.736 3.960 -0.000 0.000 0.330 6 G C -0.988 173.991 174.900 0.132 0.000 1.142 6 G CA -0.543 44.636 45.100 0.132 0.000 0.902 6 G HN 0.434 nan 8.290 nan 0.000 0.491 7 L N 1.383 122.693 121.223 0.145 0.000 2.333 7 L HA 0.439 4.779 4.340 -0.000 0.000 0.280 7 L C -1.215 175.808 176.870 0.255 0.000 1.004 7 L CA -0.841 54.098 54.840 0.166 0.000 0.820 7 L CB 2.147 44.288 42.059 0.135 0.000 1.247 7 L HN 0.426 nan 8.230 nan 0.000 0.416 8 F N 3.057 123.062 119.950 0.092 0.000 2.434 8 F HA 0.624 5.151 4.527 -0.000 0.000 0.367 8 F C 0.393 176.301 175.800 0.180 0.000 1.093 8 F CA -1.489 56.589 58.000 0.130 0.000 1.085 8 F CB 0.957 40.040 39.000 0.138 0.000 1.322 8 F HN 0.377 nan 8.300 nan 0.000 0.452 9 G N 2.172 111.144 108.800 0.287 0.000 2.467 9 G HA2 0.529 4.489 3.960 -0.000 0.000 0.257 9 G HA3 0.529 4.489 3.960 -0.000 0.000 0.257 9 G C -0.259 174.489 174.900 -0.254 0.000 1.227 9 G CA 0.018 45.139 45.100 0.035 0.000 0.835 9 G HN 1.099 nan 8.290 nan 0.000 0.556 10 G N -0.762 107.585 108.800 -0.756 0.000 2.646 10 G HA2 0.433 4.393 3.960 -0.000 0.000 0.291 10 G HA3 0.433 4.393 3.960 -0.000 0.000 0.291 10 G C 0.355 174.520 174.900 -1.226 0.000 1.445 10 G CA 0.617 44.825 45.100 -1.487 0.000 0.814 10 G HN 0.679 nan 8.290 nan 0.000 0.495 11 T N -0.619 113.422 114.554 -0.855 0.000 2.896 11 T HA 0.115 4.465 4.350 -0.000 0.000 0.263 11 T C 1.034 175.533 174.700 -0.335 0.000 1.050 11 T CA 1.386 63.214 62.100 -0.453 0.000 1.140 11 T CB -0.668 68.059 68.868 -0.235 0.000 0.877 11 T HN 1.017 nan 8.240 nan 0.000 0.457 12 F N 1.459 121.250 119.950 -0.266 0.000 2.688 12 F HA -0.133 4.394 4.527 -0.000 0.000 0.276 12 F C -0.174 175.578 175.800 -0.081 0.000 1.034 12 F CA 0.171 57.995 58.000 -0.294 0.000 0.991 12 F CB -1.508 37.267 39.000 -0.376 0.000 1.119 12 F HN 0.235 nan 8.300 nan 0.000 0.837 13 D N 1.964 122.451 120.400 0.146 0.000 2.739 13 D HA 0.294 4.934 4.640 -0.000 0.000 0.335 13 D C -2.458 173.906 176.300 0.106 0.000 1.216 13 D CA -1.637 52.473 54.000 0.185 0.000 0.808 13 D CB 1.036 41.918 40.800 0.137 0.000 1.121 13 D HN 0.064 nan 8.370 nan 0.000 0.499 14 P HA 0.216 nan 4.420 nan 0.000 0.285 14 P C -0.055 177.372 177.300 0.213 0.000 1.285 14 P CA -0.755 62.453 63.100 0.181 0.000 0.854 14 P CB 1.473 33.273 31.700 0.168 0.000 1.180 15 V N 2.413 122.409 119.914 0.138 0.000 2.644 15 V HA 0.022 4.142 4.120 -0.000 0.000 0.305 15 V C 0.064 176.275 176.094 0.195 0.000 1.053 15 V CA 1.141 63.502 62.300 0.102 0.000 1.186 15 V CB -1.221 30.476 31.823 -0.210 0.000 0.895 15 V HN 0.892 nan 8.190 nan 0.000 0.490 16 H N 3.647 122.948 119.070 0.384 0.000 3.048 16 H HA 0.499 5.055 4.556 -0.000 0.000 0.296 16 H C 0.646 176.013 175.328 0.066 0.000 1.508 16 H CA -0.333 55.782 56.048 0.111 0.000 1.250 16 H CB 0.666 30.429 29.762 0.002 0.000 1.896 16 H HN 0.430 nan 8.280 nan 0.000 0.604 17 I N -2.019 118.722 120.570 0.284 0.000 3.251 17 I HA 0.263 4.433 4.170 -0.000 0.000 0.277 17 I C 1.758 177.991 176.117 0.193 0.000 1.268 17 I CA 0.900 62.308 61.300 0.179 0.000 1.449 17 I CB -0.401 37.672 38.000 0.121 0.000 1.083 17 I HN 0.652 nan 8.210 nan 0.000 0.464 18 G N 1.414 110.412 108.800 0.330 0.000 2.433 18 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 18 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 18 G C 1.289 176.287 174.900 0.164 0.000 1.186 18 G CA 1.288 46.517 45.100 0.216 0.000 0.779 18 G HN 0.562 nan 8.290 nan 0.000 0.543 19 H N -0.546 118.659 119.070 0.224 0.000 2.387 19 H HA 0.030 4.586 4.556 -0.000 0.000 0.299 19 H C 2.685 178.194 175.328 0.301 0.000 1.090 19 H CA 1.356 57.580 56.048 0.294 0.000 1.332 19 H CB 0.025 29.866 29.762 0.131 0.000 1.386 19 H HN 0.183 nan 8.280 nan 0.000 0.516 20 M N -0.082 119.681 119.600 0.271 0.000 2.236 20 M HA -0.049 4.430 4.480 -0.000 0.000 0.266 20 M C 2.054 178.443 176.300 0.149 0.000 1.070 20 M CA 0.936 56.346 55.300 0.184 0.000 1.137 20 M CB -0.330 32.331 32.600 0.102 0.000 1.378 20 M HN 0.146 nan 8.290 nan 0.000 0.426 21 R N 0.176 120.752 120.500 0.126 0.000 2.081 21 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 21 R C 2.337 178.674 176.300 0.062 0.000 1.131 21 R CA 1.137 57.284 56.100 0.079 0.000 0.960 21 R CB -0.988 29.348 30.300 0.060 0.000 0.856 21 R HN 0.327 nan 8.270 nan 0.000 0.436 22 S N 0.726 116.472 115.700 0.077 0.000 2.359 22 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 22 S C 1.980 176.554 174.600 -0.044 0.000 1.039 22 S CA 1.601 59.799 58.200 -0.004 0.000 1.042 22 S CB -0.294 62.890 63.200 -0.027 0.000 0.915 22 S HN 0.519 nan 8.310 nan 0.000 0.439 23 A N 0.627 123.486 122.820 0.065 0.000 1.972 23 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 23 A C 2.298 179.916 177.584 0.057 0.000 1.169 23 A CA 1.359 53.445 52.037 0.081 0.000 0.635 23 A CB -0.666 18.509 19.000 0.291 0.000 0.810 23 A HN 0.362 nan 8.150 nan 0.000 0.446 24 V N -0.151 119.799 119.914 0.059 0.000 2.323 24 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 24 V C 2.367 178.476 176.094 0.026 0.000 1.041 24 V CA 2.136 64.460 62.300 0.041 0.000 1.025 24 V CB -0.775 31.072 31.823 0.039 0.000 0.656 24 V HN 0.637 nan 8.190 nan 0.000 0.451 25 E N -0.383 119.827 120.200 0.017 0.000 2.085 25 E HA -0.272 4.077 4.350 -0.000 0.000 0.194 25 E C 2.203 178.817 176.600 0.023 0.000 0.994 25 E CA 1.607 58.012 56.400 0.009 0.000 0.801 25 E CB -0.228 29.470 29.700 -0.003 0.000 0.743 25 E HN 0.453 nan 8.360 nan 0.000 0.453 26 M N 0.495 120.112 119.600 0.028 0.000 2.117 26 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 26 M C 2.310 178.683 176.300 0.122 0.000 1.065 26 M CA 1.545 56.907 55.300 0.102 0.000 1.114 26 M CB -0.170 32.430 32.600 -0.000 0.000 1.361 26 M HN 0.160 nan 8.290 nan 0.000 0.408 27 A N 0.123 122.975 122.820 0.054 0.000 1.902 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 27 A C 1.839 179.441 177.584 0.030 0.000 1.181 27 A CA 1.861 53.922 52.037 0.041 0.000 0.623 27 A CB -0.742 18.276 19.000 0.031 0.000 0.818 27 A HN 0.639 nan 8.150 nan 0.000 0.443 28 E N -0.835 119.374 120.200 0.016 0.000 2.012 28 E HA -0.293 4.057 4.350 -0.000 0.000 0.197 28 E C 2.299 178.871 176.600 -0.047 0.000 1.007 28 E CA 1.541 57.935 56.400 -0.011 0.000 0.816 28 E CB -0.229 29.464 29.700 -0.012 0.000 0.762 28 E HN 0.774 nan 8.360 nan 0.000 0.451 29 Q N -0.057 119.700 119.800 -0.071 0.000 2.062 29 Q HA -0.214 4.126 4.340 -0.000 0.000 0.209 29 Q C 1.604 177.393 176.000 -0.353 0.000 0.996 29 Q CA 1.882 57.553 55.803 -0.220 0.000 0.859 29 Q CB -0.161 28.425 28.738 -0.254 0.000 0.920 29 Q HN 0.240 nan 8.270 nan 0.000 0.415 30 F N -0.575 119.267 119.950 -0.181 0.000 2.797 30 F HA 0.333 4.860 4.527 -0.000 0.000 0.302 30 F C 0.936 176.588 175.800 -0.247 0.000 1.130 30 F CA 0.255 58.073 58.000 -0.304 0.000 1.387 30 F CB 0.306 38.979 39.000 -0.546 0.000 1.107 30 F HN 0.203 nan 8.300 nan 0.000 0.577 31 A N 0.932 123.732 122.820 -0.034 0.000 2.687 31 A HA -0.244 4.075 4.320 -0.000 0.000 0.299 31 A C 0.193 177.775 177.584 -0.003 0.000 1.497 31 A CA 0.151 52.176 52.037 -0.019 0.000 0.751 31 A CB -2.447 16.540 19.000 -0.021 0.000 1.048 31 A HN 0.329 nan 8.150 nan 0.000 0.464 32 L N 0.305 121.525 121.223 -0.005 0.000 2.367 32 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 32 L C 1.205 178.091 176.870 0.027 0.000 1.129 32 L CA -0.325 54.516 54.840 0.002 0.000 0.839 32 L CB 0.474 42.527 42.059 -0.010 0.000 1.133 32 L HN 0.446 nan 8.230 nan 0.000 0.453 33 D N 1.784 122.212 120.400 0.046 0.000 2.264 33 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 33 D C 0.488 176.812 176.300 0.040 0.000 0.966 33 D CA 1.296 55.321 54.000 0.043 0.000 0.864 33 D CB 0.559 41.389 40.800 0.050 0.000 0.933 33 D HN 0.541 nan 8.370 nan 0.000 0.499 34 E N 0.047 120.275 120.200 0.048 0.000 2.343 34 E HA 0.234 4.584 4.350 -0.000 0.000 0.286 34 E C -1.988 174.645 176.600 0.054 0.000 0.915 34 E CA -0.600 55.828 56.400 0.045 0.000 0.784 34 E CB 1.911 31.639 29.700 0.046 0.000 1.251 34 E HN -0.138 nan 8.360 nan 0.000 0.407 35 L N 4.522 125.776 121.223 0.051 0.000 2.319 35 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 35 L C -1.143 175.771 176.870 0.074 0.000 1.005 35 L CA -0.357 54.526 54.840 0.071 0.000 0.828 35 L CB 1.015 43.119 42.059 0.076 0.000 1.227 35 L HN 0.444 nan 8.230 nan 0.000 0.415 36 R N 5.397 125.947 120.500 0.084 0.000 2.229 36 R HA 0.518 4.858 4.340 -0.000 0.000 0.332 36 R C -0.983 175.363 176.300 0.077 0.000 0.989 36 R CA -0.909 55.225 56.100 0.058 0.000 0.842 36 R CB 0.895 31.223 30.300 0.046 0.000 1.119 36 R HN 0.438 nan 8.270 nan 0.000 0.456 37 L N 3.753 124.979 121.223 0.005 0.000 2.410 37 L HA 0.138 4.478 4.340 -0.000 0.000 0.273 37 L C -0.248 176.603 176.870 -0.030 0.000 1.152 37 L CA 0.108 54.901 54.840 -0.077 0.000 0.855 37 L CB 0.560 42.401 42.059 -0.364 0.000 1.129 37 L HN 0.470 nan 8.230 nan 0.000 0.463 38 L N 7.276 128.546 121.223 0.078 0.000 2.384 38 L HA 0.559 4.898 4.340 -0.000 0.000 0.261 38 L C -2.391 174.539 176.870 0.100 0.000 1.024 38 L CA -1.656 53.224 54.840 0.066 0.000 0.899 38 L CB 0.903 42.997 42.059 0.058 0.000 1.243 38 L HN 0.319 nan 8.230 nan 0.000 0.449 39 P HA 0.127 nan 4.420 nan 0.000 0.271 39 P C -0.931 176.342 177.300 -0.045 0.000 1.216 39 P CA 0.133 63.300 63.100 0.111 0.000 0.771 39 P CB 0.416 32.178 31.700 0.104 0.000 0.864 40 N N 0.636 119.254 118.700 -0.136 0.000 2.530 40 N HA 0.373 5.112 4.740 -0.000 0.000 0.273 40 N C -0.038 175.392 175.510 -0.134 0.000 1.173 40 N CA -0.554 52.401 53.050 -0.158 0.000 0.967 40 N CB 0.580 38.938 38.487 -0.215 0.000 1.109 40 N HN 0.414 nan 8.380 nan 0.000 0.453 41 A N 2.278 125.014 122.820 -0.139 0.000 2.340 41 A HA 0.521 4.841 4.320 -0.000 0.000 0.268 41 A C 0.119 177.608 177.584 -0.159 0.000 1.100 41 A CA -0.319 51.637 52.037 -0.135 0.000 0.803 41 A CB 0.391 19.310 19.000 -0.134 0.000 1.043 41 A HN 0.890 nan 8.150 nan 0.000 0.488 42 R N 0.984 121.393 120.500 -0.151 0.000 2.764 42 R HA 0.666 5.006 4.340 -0.000 0.000 0.270 42 R C -3.301 172.888 176.300 -0.186 0.000 1.014 42 R CA -1.824 54.172 56.100 -0.173 0.000 0.904 42 R CB 0.329 30.531 30.300 -0.163 0.000 1.236 42 R HN 0.368 nan 8.270 nan 0.000 0.466 43 P HA 0.161 nan 4.420 nan 0.000 0.270 43 P C -2.122 175.011 177.300 -0.279 0.000 1.223 43 P CA -1.250 61.684 63.100 -0.277 0.000 0.785 43 P CB 0.292 31.732 31.700 -0.434 0.000 0.923 44 P HA -0.200 nan 4.420 nan 0.000 0.216 44 P C 1.045 178.292 177.300 -0.090 0.000 1.153 44 P CA 1.702 64.745 63.100 -0.095 0.000 0.858 44 P CB -0.534 31.152 31.700 -0.022 0.000 0.789 45 H N -2.638 116.418 119.070 -0.024 0.000 2.559 45 H HA 0.169 4.725 4.556 -0.000 0.000 0.273 45 H C 1.396 176.716 175.328 -0.014 0.000 1.000 45 H CA 0.449 56.487 56.048 -0.017 0.000 1.195 45 H CB -0.459 29.294 29.762 -0.016 0.000 1.368 45 H HN -0.107 nan 8.280 nan 0.000 0.592 46 R N 0.921 121.229 120.500 -0.321 0.000 2.317 46 R HA 0.142 4.482 4.340 -0.000 0.000 0.208 46 R C 0.060 176.311 176.300 -0.082 0.000 0.914 46 R CA -0.010 55.986 56.100 -0.173 0.000 1.060 46 R CB 0.037 30.190 30.300 -0.245 0.000 1.015 46 R HN 0.501 nan 8.270 nan 0.000 0.498 47 E N 0.751 120.911 120.200 -0.066 0.000 2.371 47 E HA 0.085 4.435 4.350 -0.000 0.000 0.257 47 E C -0.158 176.451 176.600 0.014 0.000 1.134 47 E CA 0.048 56.433 56.400 -0.026 0.000 0.919 47 E CB 0.558 30.239 29.700 -0.031 0.000 1.025 47 E HN -0.143 nan 8.360 nan 0.000 0.438 48 T N 3.726 118.308 114.554 0.047 0.000 2.888 48 T HA 0.127 4.476 4.350 -0.000 0.000 0.301 48 T C -2.243 172.474 174.700 0.029 0.000 1.001 48 T CA -0.973 61.174 62.100 0.078 0.000 1.147 48 T CB 0.199 69.180 68.868 0.189 0.000 0.931 48 T HN 0.160 nan 8.240 nan 0.000 0.541 49 P HA -0.032 nan 4.420 nan 0.000 0.260 49 P C 0.362 177.651 177.300 -0.020 0.000 1.172 49 P CA 0.414 63.523 63.100 0.014 0.000 0.760 49 P CB 0.241 31.957 31.700 0.028 0.000 0.773 50 Q N -1.275 118.506 119.800 -0.032 0.000 2.452 50 Q HA -0.147 4.193 4.340 -0.000 0.000 0.248 50 Q C -0.606 175.325 176.000 -0.114 0.000 0.874 50 Q CA 0.880 56.649 55.803 -0.056 0.000 1.208 50 Q CB -2.421 26.291 28.738 -0.044 0.000 1.569 50 Q HN 0.358 nan 8.270 nan 0.000 0.579 51 V N 1.750 121.588 119.914 -0.126 0.000 2.398 51 V HA 0.300 4.420 4.120 -0.000 0.000 0.282 51 V C 0.500 176.546 176.094 -0.079 0.000 1.014 51 V CA 0.004 62.202 62.300 -0.171 0.000 0.838 51 V CB 1.672 33.292 31.823 -0.338 0.000 1.018 51 V HN 0.351 nan 8.190 nan 0.000 0.432 52 S N 4.038 119.698 115.700 -0.066 0.000 2.603 52 S HA 0.557 5.026 4.470 -0.000 0.000 0.268 52 S C 1.524 176.099 174.600 -0.043 0.000 1.317 52 S CA 0.221 58.393 58.200 -0.047 0.000 1.012 52 S CB 1.813 64.987 63.200 -0.044 0.000 0.926 52 S HN 1.047 nan 8.310 nan 0.000 0.539 53 A N 2.707 125.500 122.820 -0.044 0.000 1.908 53 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 53 A C 2.459 180.014 177.584 -0.049 0.000 1.181 53 A CA 2.058 54.067 52.037 -0.046 0.000 0.627 53 A CB -1.776 17.192 19.000 -0.054 0.000 0.818 53 A HN 1.489 nan 8.150 nan 0.000 0.445 54 A N -1.054 121.737 122.820 -0.049 0.000 1.917 54 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 54 A C 2.132 179.675 177.584 -0.068 0.000 1.182 54 A CA 1.973 53.977 52.037 -0.053 0.000 0.633 54 A CB -0.529 18.447 19.000 -0.042 0.000 0.819 54 A HN 0.659 nan 8.150 nan 0.000 0.448 55 Q N -1.307 118.460 119.800 -0.055 0.000 2.187 55 Q HA -0.015 4.324 4.340 -0.000 0.000 0.199 55 Q C 2.367 178.321 176.000 -0.078 0.000 0.957 55 Q CA 0.803 56.578 55.803 -0.047 0.000 0.857 55 Q CB -0.014 28.715 28.738 -0.015 0.000 0.929 55 Q HN 0.627 nan 8.270 nan 0.000 0.453 56 R N -0.014 120.457 120.500 -0.047 0.000 2.081 56 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 56 R C 2.226 178.474 176.300 -0.087 0.000 1.131 56 R CA 1.085 57.169 56.100 -0.026 0.000 0.960 56 R CB -0.299 30.009 30.300 0.013 0.000 0.856 56 R HN 0.192 nan 8.270 nan 0.000 0.436 57 L N 0.625 121.789 121.223 -0.098 0.000 2.093 57 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 57 L C 2.192 178.944 176.870 -0.196 0.000 1.085 57 L CA 1.813 56.577 54.840 -0.127 0.000 0.755 57 L CB -0.534 41.469 42.059 -0.093 0.000 0.904 57 L HN 0.093 nan 8.230 nan 0.000 0.435 58 A N -0.461 122.211 122.820 -0.246 0.000 1.940 58 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 58 A C 2.278 179.504 177.584 -0.596 0.000 1.176 58 A CA 2.247 54.036 52.037 -0.414 0.000 0.631 58 A CB -0.584 18.138 19.000 -0.464 0.000 0.814 58 A HN 0.562 nan 8.150 nan 0.000 0.446 59 M N -0.922 118.357 119.600 -0.534 0.000 2.175 59 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 59 M C 1.998 178.123 176.300 -0.292 0.000 1.063 59 M CA 1.122 56.169 55.300 -0.421 0.000 1.119 59 M CB -0.283 32.194 32.600 -0.204 0.000 1.377 59 M HN 0.251 nan 8.290 nan 0.000 0.415 60 V N 0.282 120.024 119.914 -0.286 0.000 2.548 60 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 60 V C 1.910 177.855 176.094 -0.248 0.000 1.055 60 V CA 1.586 63.694 62.300 -0.320 0.000 1.065 60 V CB -0.643 30.932 31.823 -0.414 0.000 0.681 60 V HN 0.464 nan 8.190 nan 0.000 0.462 61 E N -0.129 119.939 120.200 -0.221 0.000 2.077 61 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 61 E C 2.491 179.006 176.600 -0.143 0.000 0.989 61 E CA 0.908 57.209 56.400 -0.164 0.000 0.800 61 E CB -0.113 29.497 29.700 -0.150 0.000 0.746 61 E HN 0.378 nan 8.360 nan 0.000 0.452 62 R N 0.348 120.741 120.500 -0.178 0.000 2.096 62 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 62 R C 2.142 178.391 176.300 -0.084 0.000 1.127 62 R CA 1.155 57.186 56.100 -0.115 0.000 0.968 62 R CB -0.855 29.373 30.300 -0.120 0.000 0.861 62 R HN 0.167 nan 8.270 nan 0.000 0.440 63 A N 0.871 123.622 122.820 -0.115 0.000 1.969 63 A HA -0.099 4.220 4.320 -0.000 0.000 0.218 63 A C 2.142 179.684 177.584 -0.070 0.000 1.169 63 A CA 1.754 53.738 52.037 -0.089 0.000 0.635 63 A CB -0.309 18.611 19.000 -0.133 0.000 0.810 63 A HN 0.220 nan 8.150 nan 0.000 0.445 64 V N -3.892 115.971 119.914 -0.085 0.000 3.660 64 V HA 0.599 4.719 4.120 -0.000 0.000 0.276 64 V C 1.071 177.141 176.094 -0.040 0.000 1.317 64 V CA -0.038 62.226 62.300 -0.061 0.000 1.097 64 V CB -1.189 30.587 31.823 -0.078 0.000 0.863 64 V HN 0.580 nan 8.190 nan 0.000 0.438 65 A N 1.260 124.056 122.820 -0.041 0.000 2.546 65 A HA 0.451 4.771 4.320 -0.000 0.000 0.243 65 A C 1.698 179.275 177.584 -0.011 0.000 1.063 65 A CA 0.865 52.887 52.037 -0.025 0.000 0.757 65 A CB -0.954 18.034 19.000 -0.021 0.000 0.991 65 A HN 2.058 nan 8.150 nan 0.000 0.503 66 G N 0.976 109.772 108.800 -0.007 0.000 2.166 66 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.260 66 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.260 66 G C 0.114 175.016 174.900 0.002 0.000 0.986 66 G CA 0.351 45.451 45.100 0.000 0.000 0.683 66 G HN 1.583 nan 8.290 nan 0.000 0.527 67 V N 2.807 122.720 119.914 -0.001 0.000 2.275 67 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 67 V C 0.643 176.739 176.094 0.003 0.000 1.028 67 V CA -0.982 61.320 62.300 0.003 0.000 0.810 67 V CB 1.188 33.012 31.823 0.002 0.000 1.043 67 V HN 0.505 nan 8.190 nan 0.000 0.453 68 E N 5.426 125.630 120.200 0.007 0.000 2.436 68 E HA 0.125 4.474 4.350 -0.000 0.000 0.262 68 E C 0.576 177.183 176.600 0.011 0.000 1.063 68 E CA -0.238 56.166 56.400 0.008 0.000 0.944 68 E CB 0.566 30.272 29.700 0.009 0.000 0.950 68 E HN 0.582 nan 8.360 nan 0.000 0.444 69 R N -1.017 119.491 120.500 0.013 0.000 3.746 69 R HA -0.182 4.158 4.340 -0.000 0.000 0.465 69 R C -0.089 176.224 176.300 0.021 0.000 0.725 69 R CA 1.398 57.509 56.100 0.019 0.000 1.545 69 R CB -1.484 28.828 30.300 0.021 0.000 2.197 69 R HN 0.551 nan 8.270 nan 0.000 0.438 70 L N 1.988 123.220 121.223 0.014 0.000 2.296 70 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 70 L C 0.734 177.600 176.870 -0.007 0.000 1.023 70 L CA -0.393 54.455 54.840 0.012 0.000 0.812 70 L CB 1.882 43.947 42.059 0.011 0.000 1.223 70 L HN 0.145 nan 8.230 nan 0.000 0.421 71 T N -0.144 114.404 114.554 -0.010 0.000 2.804 71 T HA 0.672 5.021 4.350 -0.000 0.000 0.290 71 T C -0.755 173.917 174.700 -0.048 0.000 1.099 71 T CA -0.769 61.316 62.100 -0.025 0.000 1.011 71 T CB 2.216 71.079 68.868 -0.009 0.000 1.291 71 T HN 0.314 nan 8.240 nan 0.000 0.523 72 V N -0.058 119.821 119.914 -0.058 0.000 2.769 72 V HA 0.679 4.798 4.120 -0.000 0.000 0.312 72 V C -1.540 174.526 176.094 -0.046 0.000 1.061 72 V CA -0.739 61.515 62.300 -0.077 0.000 0.931 72 V CB 1.840 33.589 31.823 -0.124 0.000 1.010 72 V HN 1.053 nan 8.190 nan 0.000 0.433 73 D N 6.390 126.769 120.400 -0.034 0.000 2.454 73 D HA 0.501 5.141 4.640 -0.000 0.000 0.225 73 D C -1.963 174.320 176.300 -0.028 0.000 1.081 73 D CA -1.968 52.020 54.000 -0.021 0.000 0.864 73 D CB 2.214 43.014 40.800 -0.001 0.000 1.040 73 D HN 0.534 nan 8.370 nan 0.000 0.517 74 P HA 0.002 nan 4.420 nan 0.000 0.249 74 P C 1.018 178.296 177.300 -0.036 0.000 1.241 74 P CA 0.062 63.138 63.100 -0.040 0.000 0.781 74 P CB 0.038 31.712 31.700 -0.043 0.000 1.088 75 R N 0.824 121.306 120.500 -0.031 0.000 2.189 75 R HA -0.009 4.330 4.340 -0.000 0.000 0.218 75 R C 1.416 177.692 176.300 -0.040 0.000 1.074 75 R CA 0.948 57.029 56.100 -0.032 0.000 0.991 75 R CB -0.730 29.555 30.300 -0.025 0.000 0.883 75 R HN 0.136 nan 8.270 nan 0.000 0.457 76 E N 1.115 121.287 120.200 -0.046 0.000 2.274 76 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 76 E C 1.926 178.485 176.600 -0.069 0.000 0.996 76 E CA 0.831 57.193 56.400 -0.063 0.000 0.840 76 E CB 0.016 29.670 29.700 -0.075 0.000 0.772 76 E HN 0.418 nan 8.360 nan 0.000 0.491 77 L N 0.813 122.000 121.223 -0.059 0.000 2.179 77 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 77 L C 2.277 179.115 176.870 -0.054 0.000 1.096 77 L CA 0.621 55.425 54.840 -0.060 0.000 0.779 77 L CB -0.247 41.779 42.059 -0.055 0.000 0.922 77 L HN 0.064 nan 8.230 nan 0.000 0.443 78 Q N 0.380 120.152 119.800 -0.047 0.000 2.436 78 Q HA -0.018 4.322 4.340 -0.000 0.000 0.209 78 Q C 0.584 176.560 176.000 -0.040 0.000 0.965 78 Q CA 0.589 56.368 55.803 -0.039 0.000 0.910 78 Q CB 0.040 28.757 28.738 -0.034 0.000 0.980 78 Q HN 0.468 nan 8.270 nan 0.000 0.491 79 R N 1.638 122.109 120.500 -0.048 0.000 2.573 79 R HA 0.085 4.424 4.340 -0.000 0.000 0.272 79 R C 0.618 176.883 176.300 -0.058 0.000 1.009 79 R CA -0.431 55.638 56.100 -0.051 0.000 1.059 79 R CB 0.799 31.065 30.300 -0.057 0.000 1.112 79 R HN 0.150 nan 8.270 nan 0.000 0.517 80 D N 1.900 122.267 120.400 -0.056 0.000 1.864 80 D HA -0.110 4.530 4.640 -0.000 0.000 0.255 80 D C -0.056 176.197 176.300 -0.079 0.000 1.119 80 D CA -0.088 53.877 54.000 -0.058 0.000 0.941 80 D CB -0.006 40.765 40.800 -0.048 0.000 1.300 80 D HN 0.334 nan 8.370 nan 0.000 0.485 81 K N 0.783 121.133 120.400 -0.083 0.000 2.542 81 K HA 0.041 4.360 4.320 -0.000 0.000 0.276 81 K C -2.360 174.148 176.600 -0.153 0.000 0.963 81 K CA -0.639 55.582 56.287 -0.110 0.000 0.975 81 K CB -0.319 32.121 32.500 -0.099 0.000 0.901 81 K HN -0.041 nan 8.250 nan 0.000 0.506 82 P HA -0.191 nan 4.420 nan 0.000 0.272 82 P C -0.904 176.216 177.300 -0.300 0.000 1.161 82 P CA 0.653 63.601 63.100 -0.252 0.000 0.756 82 P CB 0.337 31.850 31.700 -0.312 0.000 0.761 83 S N 1.070 116.608 115.700 -0.270 0.000 2.578 83 S HA 0.410 4.880 4.470 -0.000 0.000 0.283 83 S C -0.586 173.836 174.600 -0.296 0.000 1.195 83 S CA -0.264 57.798 58.200 -0.229 0.000 1.050 83 S CB 0.255 63.380 63.200 -0.126 0.000 1.012 83 S HN 0.208 nan 8.310 nan 0.000 0.511 84 Y N 1.017 121.252 120.300 -0.107 0.000 2.308 84 Y HA 0.156 4.706 4.550 -0.000 0.000 0.329 84 Y C 2.047 177.915 175.900 -0.053 0.000 1.111 84 Y CA -0.389 57.656 58.100 -0.093 0.000 1.179 84 Y CB 0.827 39.264 38.460 -0.039 0.000 1.201 84 Y HN 0.667 nan 8.280 nan 0.000 0.483 85 T N 2.655 117.245 114.554 0.060 0.000 2.803 85 T HA -0.229 4.120 4.350 -0.000 0.000 0.269 85 T C 1.866 176.666 174.700 0.166 0.000 1.052 85 T CA 1.493 63.628 62.100 0.059 0.000 1.136 85 T CB -0.192 68.688 68.868 0.020 0.000 0.864 85 T HN 0.668 nan 8.240 nan 0.000 0.467 86 I N 1.678 122.395 120.570 0.245 0.000 2.394 86 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 86 I C 1.551 177.731 176.117 0.104 0.000 1.136 86 I CA 1.418 62.838 61.300 0.200 0.000 1.425 86 I CB -0.282 37.848 38.000 0.216 0.000 1.079 86 I HN 0.033 nan 8.210 nan 0.000 0.425 87 D N -0.083 120.395 120.400 0.130 0.000 2.117 87 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 87 D C 2.142 178.446 176.300 0.006 0.000 0.982 87 D CA 1.811 55.850 54.000 0.064 0.000 0.828 87 D CB -0.463 40.392 40.800 0.093 0.000 0.967 87 D HN 0.343 nan 8.370 nan 0.000 0.464 88 T N 1.679 116.245 114.554 0.020 0.000 2.684 88 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 88 T C 2.262 176.948 174.700 -0.023 0.000 1.036 88 T CA 0.805 62.903 62.100 -0.003 0.000 1.148 88 T CB -0.332 68.537 68.868 0.002 0.000 0.863 88 T HN 0.135 nan 8.240 nan 0.000 0.436 89 L N 0.689 121.898 121.223 -0.025 0.000 2.156 89 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 89 L C 2.749 179.463 176.870 -0.261 0.000 1.095 89 L CA 1.088 55.876 54.840 -0.086 0.000 0.770 89 L CB -0.633 41.412 42.059 -0.023 0.000 0.914 89 L HN 0.282 nan 8.230 nan 0.000 0.439 90 E N -0.245 119.756 120.200 -0.332 0.000 2.153 90 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 90 E C 2.331 178.822 176.600 -0.181 0.000 0.988 90 E CA 1.574 57.744 56.400 -0.382 0.000 0.811 90 E CB -0.092 29.467 29.700 -0.236 0.000 0.746 90 E HN 0.396 nan 8.360 nan 0.000 0.466 91 S N 0.419 116.053 115.700 -0.110 0.000 2.406 91 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 91 S C 2.223 176.793 174.600 -0.049 0.000 1.030 91 S CA 0.570 58.733 58.200 -0.062 0.000 0.958 91 S CB -0.056 63.120 63.200 -0.040 0.000 0.811 91 S HN 0.051 nan 8.310 nan 0.000 0.489 92 V N 3.073 122.958 119.914 -0.048 0.000 2.252 92 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 92 V C 3.021 179.098 176.094 -0.028 0.000 1.056 92 V CA 2.036 64.320 62.300 -0.028 0.000 1.022 92 V CB -0.850 30.964 31.823 -0.015 0.000 0.641 92 V HN 0.399 nan 8.190 nan 0.000 0.445 93 R N 0.076 120.546 120.500 -0.049 0.000 2.096 93 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 93 R C 2.444 178.734 176.300 -0.017 0.000 1.139 93 R CA 1.817 57.901 56.100 -0.027 0.000 0.952 93 R CB -1.387 28.891 30.300 -0.037 0.000 0.854 93 R HN 0.563 nan 8.270 nan 0.000 0.436 94 A N 1.049 123.852 122.820 -0.029 0.000 1.971 94 A HA -0.234 4.085 4.320 -0.000 0.000 0.222 94 A C 1.954 179.533 177.584 -0.008 0.000 1.182 94 A CA 2.013 54.040 52.037 -0.017 0.000 0.649 94 A CB -0.425 18.562 19.000 -0.022 0.000 0.818 94 A HN 0.476 nan 8.150 nan 0.000 0.458 95 E N -1.133 119.062 120.200 -0.008 0.000 2.371 95 E HA 0.164 4.514 4.350 -0.000 0.000 0.194 95 E C 0.108 176.710 176.600 0.004 0.000 1.012 95 E CA -0.137 56.262 56.400 -0.002 0.000 0.860 95 E CB -0.009 29.690 29.700 -0.002 0.000 0.811 95 E HN 0.591 nan 8.360 nan 0.000 0.502 96 L N 0.391 121.617 121.223 0.005 0.000 2.387 96 L HA 0.416 4.756 4.340 -0.000 0.000 0.266 96 L C 0.225 177.102 176.870 0.011 0.000 1.059 96 L CA -1.105 53.742 54.840 0.011 0.000 0.801 96 L CB 0.841 42.909 42.059 0.014 0.000 1.223 96 L HN -0.058 nan 8.230 nan 0.000 0.456 97 A N 0.680 123.509 122.820 0.015 0.000 2.511 97 A HA 0.343 4.663 4.320 -0.000 0.000 0.242 97 A C 1.177 178.767 177.584 0.011 0.000 1.069 97 A CA 0.420 52.465 52.037 0.014 0.000 0.763 97 A CB 0.377 19.388 19.000 0.018 0.000 1.001 97 A HN 0.940 nan 8.150 nan 0.000 0.498 98 A N 1.874 124.699 122.820 0.008 0.000 2.032 98 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 98 A C 1.420 179.003 177.584 -0.001 0.000 1.165 98 A CA 1.976 54.015 52.037 0.003 0.000 0.645 98 A CB -0.445 18.556 19.000 0.002 0.000 0.807 98 A HN 0.901 nan 8.150 nan 0.000 0.453 99 D N -0.470 119.934 120.400 0.007 0.000 2.328 99 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 99 D C -0.591 175.722 176.300 0.023 0.000 1.072 99 D CA -0.223 53.784 54.000 0.012 0.000 0.850 99 D CB -0.390 40.422 40.800 0.019 0.000 0.922 99 D HN 0.216 nan 8.370 nan 0.000 0.516 100 D N 1.253 121.666 120.400 0.021 0.000 2.372 100 D HA 0.140 4.780 4.640 -0.000 0.000 0.243 100 D C 0.141 176.454 176.300 0.022 0.000 1.121 100 D CA 0.117 54.140 54.000 0.039 0.000 0.898 100 D CB 1.064 41.888 40.800 0.040 0.000 1.202 100 D HN 0.163 nan 8.370 nan 0.000 0.428 101 Q N 0.814 120.653 119.800 0.065 0.000 2.271 101 Q HA 0.501 4.841 4.340 -0.000 0.000 0.258 101 Q C -0.753 175.216 176.000 -0.051 0.000 0.936 101 Q CA -0.760 55.033 55.803 -0.015 0.000 0.909 101 Q CB 2.046 30.851 28.738 0.112 0.000 1.253 101 Q HN 0.208 nan 8.270 nan 0.000 0.440 102 L N 3.209 124.278 121.223 -0.256 0.000 2.333 102 L HA 0.551 4.890 4.340 -0.000 0.000 0.280 102 L C -1.793 174.870 176.870 -0.345 0.000 1.004 102 L CA -0.225 54.531 54.840 -0.140 0.000 0.820 102 L CB 0.753 42.766 42.059 -0.077 0.000 1.247 102 L HN 0.457 nan 8.230 nan 0.000 0.416 103 F N 5.526 125.471 119.950 -0.009 0.000 2.449 103 F HA 0.557 5.084 4.527 -0.000 0.000 0.342 103 F C 0.083 175.840 175.800 -0.071 0.000 1.127 103 F CA -0.563 57.390 58.000 -0.079 0.000 0.975 103 F CB 1.725 40.553 39.000 -0.287 0.000 1.146 103 F HN 0.365 nan 8.300 nan 0.000 0.444 104 M N 5.285 124.939 119.600 0.090 0.000 2.072 104 M HA 0.483 4.963 4.480 -0.000 0.000 0.331 104 M C -1.690 174.651 176.300 0.069 0.000 1.004 104 M CA -1.023 54.337 55.300 0.100 0.000 0.952 104 M CB 0.970 33.645 32.600 0.124 0.000 1.511 104 M HN 0.630 nan 8.290 nan 0.000 0.422 105 L N 7.205 128.470 121.223 0.071 0.000 2.281 105 L HA 0.556 4.895 4.340 -0.000 0.000 0.285 105 L C -1.267 175.672 176.870 0.115 0.000 1.074 105 L CA 0.287 55.137 54.840 0.017 0.000 0.817 105 L CB 0.431 42.427 42.059 -0.106 0.000 1.168 105 L HN 0.661 nan 8.230 nan 0.000 0.434 106 I N 4.320 124.947 120.570 0.096 0.000 2.608 106 I HA 0.475 4.645 4.170 -0.000 0.000 0.295 106 I C 0.660 176.866 176.117 0.148 0.000 1.049 106 I CA -0.845 60.556 61.300 0.169 0.000 1.063 106 I CB 1.929 40.042 38.000 0.188 0.000 1.248 106 I HN 0.662 nan 8.210 nan 0.000 0.424 107 G N 3.071 111.990 108.800 0.197 0.000 2.539 107 G HA2 0.029 3.989 3.960 -0.000 0.000 0.258 107 G HA3 0.029 3.989 3.960 -0.000 0.000 0.258 107 G C 0.481 175.559 174.900 0.295 0.000 1.202 107 G CA -0.385 44.845 45.100 0.216 0.000 0.851 107 G HN 0.970 nan 8.290 nan 0.000 0.556 108 W N 1.198 122.593 121.300 0.158 0.000 2.318 108 W HA -0.170 4.490 4.660 -0.000 0.000 0.313 108 W C 1.392 178.060 176.519 0.247 0.000 1.221 108 W CA 1.879 59.363 57.345 0.232 0.000 1.266 108 W CB 0.028 29.612 29.460 0.207 0.000 1.150 108 W HN 0.541 nan 8.180 nan 0.000 0.496 109 D N 0.305 120.807 120.400 0.171 0.000 2.123 109 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 109 D C 2.341 178.632 176.300 -0.014 0.000 0.992 109 D CA 2.035 56.041 54.000 0.011 0.000 0.833 109 D CB -0.600 40.272 40.800 0.120 0.000 0.954 109 D HN 0.206 nan 8.370 nan 0.000 0.455 110 A N 0.642 123.522 122.820 0.101 0.000 1.877 110 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 110 A C 2.133 179.722 177.584 0.009 0.000 1.186 110 A CA 1.192 53.316 52.037 0.144 0.000 0.620 110 A CB -1.164 18.009 19.000 0.289 0.000 0.822 110 A HN 0.297 nan 8.150 nan 0.000 0.443 111 F N 0.572 120.419 119.950 -0.172 0.000 2.184 111 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 111 F C 2.238 177.800 175.800 -0.397 0.000 1.076 111 F CA 1.514 59.329 58.000 -0.308 0.000 1.295 111 F CB -0.724 38.158 39.000 -0.196 0.000 1.026 111 F HN 0.282 nan 8.300 nan 0.000 0.494 112 C N 0.543 119.525 119.300 -0.530 0.000 2.419 112 C HA 0.018 4.477 4.460 -0.000 0.000 0.283 112 C C 2.680 177.366 174.990 -0.505 0.000 1.373 112 C CA 1.326 59.954 59.018 -0.650 0.000 1.781 112 C CB -1.962 25.439 27.740 -0.565 0.000 1.886 112 C HN 0.705 nan 8.230 nan 0.000 0.520 113 G N -0.922 107.645 108.800 -0.389 0.000 3.337 113 G HA2 0.187 4.146 3.960 -0.000 0.000 0.246 113 G HA3 0.187 4.146 3.960 -0.000 0.000 0.246 113 G C 1.166 175.779 174.900 -0.478 0.000 1.131 113 G CA -0.075 44.836 45.100 -0.315 0.000 0.773 113 G HN 0.354 nan 8.290 nan 0.000 0.544 114 L N 1.496 122.270 121.223 -0.748 0.000 2.034 114 L HA -0.062 4.278 4.340 -0.000 0.000 0.217 114 L C -0.125 176.322 176.870 -0.704 0.000 1.077 114 L CA 2.178 56.478 54.840 -0.900 0.000 0.769 114 L CB -0.618 41.044 42.059 -0.662 0.000 0.890 114 L HN 0.087 nan 8.230 nan 0.000 0.435 115 P HA -0.115 nan 4.420 nan 0.000 0.226 115 P C 1.465 178.176 177.300 -0.981 0.000 1.146 115 P CA 1.629 63.590 63.100 -1.899 0.000 0.773 115 P CB -0.300 30.451 31.700 -1.583 0.000 0.772 116 T N -5.634 108.654 114.554 -0.444 0.000 3.009 116 T HA -0.040 4.309 4.350 -0.000 0.000 0.258 116 T C 0.636 175.442 174.700 0.176 0.000 1.063 116 T CA -0.108 61.932 62.100 -0.101 0.000 1.139 116 T CB -0.612 68.248 68.868 -0.013 0.000 0.890 116 T HN -0.160 nan 8.240 nan 0.000 0.471 117 W N 2.721 124.004 121.300 -0.028 0.000 2.124 117 W HA 0.311 4.970 4.660 -0.000 0.000 0.356 117 W C 0.779 177.384 176.519 0.143 0.000 1.302 117 W CA -1.299 56.114 57.345 0.113 0.000 1.293 117 W CB -0.631 28.925 29.460 0.159 0.000 1.199 117 W HN 0.337 nan 8.180 nan 0.000 0.606 118 H N 2.020 121.238 119.070 0.248 0.000 3.017 118 H HA 0.182 4.738 4.556 -0.000 0.000 0.276 118 H C 0.673 176.051 175.328 0.083 0.000 1.062 118 H CA 0.237 56.260 56.048 -0.043 0.000 1.486 118 H CB 0.034 29.386 29.762 -0.683 0.000 1.507 118 H HN 0.459 nan 8.280 nan 0.000 0.508 119 R N 3.578 123.915 120.500 -0.271 0.000 3.423 119 R HA -0.209 4.131 4.340 -0.000 0.000 0.271 119 R C 1.190 177.505 176.300 0.025 0.000 1.093 119 R CA 0.669 56.647 56.100 -0.202 0.000 0.730 119 R CB -1.784 28.280 30.300 -0.394 0.000 1.190 119 R HN 0.881 nan 8.270 nan 0.000 0.437 120 W N 0.910 122.189 121.300 -0.035 0.000 2.308 120 W HA -0.228 4.431 4.660 -0.000 0.000 0.301 120 W C 0.700 177.200 176.519 -0.031 0.000 1.220 120 W CA 1.868 59.215 57.345 0.003 0.000 1.240 120 W CB -0.598 28.836 29.460 -0.043 0.000 1.142 120 W HN 0.321 nan 8.180 nan 0.000 0.521 121 E N 0.750 120.460 120.200 -0.816 0.000 2.511 121 E HA 0.095 4.445 4.350 -0.000 0.000 0.196 121 E C 2.275 178.634 176.600 -0.401 0.000 1.066 121 E CA 0.753 56.637 56.400 -0.860 0.000 0.871 121 E CB -0.159 28.975 29.700 -0.943 0.000 0.863 121 E HN 0.391 nan 8.360 nan 0.000 0.520 122 A N 0.980 123.660 122.820 -0.234 0.000 2.081 122 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 122 A C 2.130 179.662 177.584 -0.086 0.000 1.158 122 A CA 0.087 52.042 52.037 -0.136 0.000 0.724 122 A CB -0.244 18.733 19.000 -0.038 0.000 0.826 122 A HN 0.116 nan 8.150 nan 0.000 0.463 123 L N -0.576 120.641 121.223 -0.010 0.000 2.046 123 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 123 L C 2.069 178.928 176.870 -0.018 0.000 1.077 123 L CA 1.017 55.914 54.840 0.096 0.000 0.747 123 L CB -0.546 41.602 42.059 0.149 0.000 0.896 123 L HN 0.320 nan 8.230 nan 0.000 0.432 124 L N -0.380 120.779 121.223 -0.106 0.000 2.622 124 L HA -0.124 4.216 4.340 -0.000 0.000 0.233 124 L C 1.582 178.304 176.870 -0.247 0.000 1.156 124 L CA 0.174 54.927 54.840 -0.144 0.000 0.866 124 L CB -0.547 41.446 42.059 -0.111 0.000 0.980 124 L HN 0.217 nan 8.230 nan 0.000 0.448 125 D N -0.691 119.477 120.400 -0.386 0.000 2.218 125 D HA -0.161 4.478 4.640 -0.000 0.000 0.204 125 D C 1.853 177.806 176.300 -0.578 0.000 0.976 125 D CA 1.227 54.895 54.000 -0.553 0.000 0.853 125 D CB 0.044 40.345 40.800 -0.831 0.000 0.939 125 D HN 0.411 nan 8.370 nan 0.000 0.481 126 H N -1.884 117.122 119.070 -0.107 0.000 2.885 126 H HA 0.318 4.873 4.556 -0.000 0.000 0.260 126 H C 0.869 176.099 175.328 -0.164 0.000 0.985 126 H CA 0.296 56.281 56.048 -0.105 0.000 1.210 126 H CB 0.331 30.061 29.762 -0.053 0.000 1.466 126 H HN 0.240 nan 8.280 nan 0.000 0.493 127 C N -0.405 118.812 119.300 -0.138 0.000 3.320 127 C HA 0.480 4.940 4.460 -0.000 0.000 0.335 127 C C -0.355 174.405 174.990 -0.383 0.000 1.430 127 C CA -1.064 57.797 59.018 -0.262 0.000 1.271 127 C CB 2.105 29.789 27.740 -0.095 0.000 1.609 127 C HN 0.258 nan 8.230 nan 0.000 0.457 128 H N 0.226 119.140 119.070 -0.260 0.000 2.511 128 H HA 0.593 5.149 4.556 -0.000 0.000 0.346 128 H C -0.475 174.773 175.328 -0.134 0.000 1.128 128 H CA 0.061 55.977 56.048 -0.220 0.000 1.342 128 H CB 1.166 30.722 29.762 -0.343 0.000 1.470 128 H HN 0.592 nan 8.280 nan 0.000 0.546 129 I N 2.528 123.111 120.570 0.022 0.000 2.336 129 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 129 I C -0.181 175.861 176.117 -0.126 0.000 0.991 129 I CA -0.642 60.635 61.300 -0.039 0.000 1.227 129 I CB 1.367 39.344 38.000 -0.038 0.000 1.366 129 I HN 0.121 nan 8.210 nan 0.000 0.466 130 V N 7.667 127.509 119.914 -0.119 0.000 2.311 130 V HA 0.267 4.386 4.120 -0.000 0.000 0.275 130 V C 0.003 175.993 176.094 -0.173 0.000 1.022 130 V CA -0.664 61.543 62.300 -0.155 0.000 0.830 130 V CB 1.387 33.100 31.823 -0.184 0.000 1.012 130 V HN 0.369 nan 8.190 nan 0.000 0.452 131 V N 6.495 126.222 119.914 -0.313 0.000 2.364 131 V HA 0.367 4.487 4.120 -0.000 0.000 0.272 131 V C -0.074 176.055 176.094 0.057 0.000 1.036 131 V CA -0.547 61.624 62.300 -0.215 0.000 0.880 131 V CB 1.438 32.924 31.823 -0.562 0.000 0.991 131 V HN 0.726 nan 8.190 nan 0.000 0.460 132 L N 6.384 127.679 121.223 0.119 0.000 2.290 132 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 132 L C 0.065 177.063 176.870 0.213 0.000 1.078 132 L CA 0.353 55.272 54.840 0.131 0.000 0.815 132 L CB 1.029 43.113 42.059 0.042 0.000 1.162 132 L HN 0.669 nan 8.230 nan 0.000 0.435 133 Q N 5.033 124.946 119.800 0.188 0.000 2.235 133 Q HA 0.693 5.032 4.340 -0.000 0.000 0.256 133 Q C -0.925 175.008 176.000 -0.112 0.000 0.951 133 Q CA -0.603 55.282 55.803 0.137 0.000 0.890 133 Q CB 2.090 30.935 28.738 0.178 0.000 1.279 133 Q HN 0.838 nan 8.270 nan 0.000 0.444 134 R N -0.373 120.009 120.500 -0.197 0.000 2.733 134 R HA 0.423 4.763 4.340 -0.000 0.000 0.272 134 R C -2.407 173.761 176.300 -0.219 0.000 1.029 134 R CA -1.653 54.115 56.100 -0.554 0.000 0.888 134 R CB -0.573 29.531 30.300 -0.328 0.000 1.251 134 R HN 0.154 nan 8.270 nan 0.000 0.464 135 P HA -0.163 nan 4.420 nan 0.000 0.225 135 P C -0.161 177.186 177.300 0.077 0.000 1.141 135 P CA 1.431 64.589 63.100 0.097 0.000 0.774 135 P CB 0.150 31.883 31.700 0.055 0.000 0.760 136 D N -2.493 117.940 120.400 0.055 0.000 2.457 136 D HA 0.154 4.794 4.640 -0.000 0.000 0.254 136 D C 1.600 177.964 176.300 0.106 0.000 1.097 136 D CA 0.465 54.509 54.000 0.073 0.000 0.870 136 D CB -0.069 40.767 40.800 0.060 0.000 1.253 136 D HN -0.093 nan 8.370 nan 0.000 0.500 137 A N 0.541 123.451 122.820 0.150 0.000 1.881 137 A HA 0.277 4.597 4.320 -0.000 0.000 0.208 137 A C 0.255 177.967 177.584 0.214 0.000 1.264 137 A CA 2.131 54.314 52.037 0.244 0.000 0.629 137 A CB -0.422 18.873 19.000 0.493 0.000 0.906 137 A HN 0.448 nan 8.150 nan 0.000 0.476 138 D N -5.464 115.059 120.400 0.205 0.000 2.896 138 D HA 0.264 4.903 4.640 -0.000 0.000 0.326 138 D C -0.322 175.924 176.300 -0.091 0.000 1.348 138 D CA 0.174 54.245 54.000 0.119 0.000 0.746 138 D CB 0.336 41.263 40.800 0.211 0.000 1.307 138 D HN 0.367 nan 8.370 nan 0.000 0.447 139 S N -1.372 114.289 115.700 -0.065 0.000 2.663 139 S HA 0.311 4.781 4.470 -0.000 0.000 0.243 139 S C -0.775 173.915 174.600 0.150 0.000 1.009 139 S CA -0.258 57.801 58.200 -0.234 0.000 0.988 139 S CB -0.527 62.525 63.200 -0.247 0.000 0.896 139 S HN 0.475 nan 8.310 nan 0.000 0.502 140 E N 1.913 122.335 120.200 0.370 0.000 2.187 140 E HA 0.718 5.068 4.350 -0.000 0.000 0.268 140 E C -2.738 174.076 176.600 0.357 0.000 0.896 140 E CA -1.873 54.712 56.400 0.307 0.000 0.766 140 E CB 1.405 31.202 29.700 0.163 0.000 1.142 140 E HN 0.194 nan 8.360 nan 0.000 0.408 141 P HA 0.516 nan 4.420 nan 0.000 0.292 141 P C -2.526 174.780 177.300 0.010 0.000 1.304 141 P CA -1.828 61.336 63.100 0.106 0.000 0.848 141 P CB 0.310 32.114 31.700 0.172 0.000 1.260 142 P HA 0.247 nan 4.420 nan 0.000 0.290 142 P C 0.386 177.654 177.300 -0.054 0.000 1.275 142 P CA -0.337 62.712 63.100 -0.085 0.000 0.841 142 P CB 1.163 32.762 31.700 -0.168 0.000 1.042 143 E N 0.979 121.160 120.200 -0.032 0.000 2.136 143 E HA -0.312 4.038 4.350 -0.000 0.000 0.208 143 E C 1.683 178.278 176.600 -0.008 0.000 1.035 143 E CA 2.488 58.882 56.400 -0.009 0.000 0.838 143 E CB -1.821 27.873 29.700 -0.010 0.000 0.748 143 E HN 0.524 nan 8.360 nan 0.000 0.459 144 S N 0.182 115.850 115.700 -0.053 0.000 2.440 144 S HA -0.134 4.335 4.470 -0.000 0.000 0.240 144 S C 1.772 176.361 174.600 -0.018 0.000 1.014 144 S CA 1.312 59.468 58.200 -0.073 0.000 0.980 144 S CB -0.267 62.795 63.200 -0.229 0.000 0.775 144 S HN 0.292 nan 8.310 nan 0.000 0.499 145 L N 0.568 121.765 121.223 -0.044 0.000 2.731 145 L HA 0.295 4.635 4.340 -0.000 0.000 0.240 145 L C 2.507 179.437 176.870 0.101 0.000 1.120 145 L CA 0.201 55.052 54.840 0.018 0.000 0.913 145 L CB -0.027 41.934 42.059 -0.164 0.000 1.213 145 L HN 0.371 nan 8.230 nan 0.000 0.515 146 R N 0.050 120.598 120.500 0.079 0.000 2.152 146 R HA -0.221 4.119 4.340 -0.000 0.000 0.232 146 R C 1.593 177.955 176.300 0.104 0.000 1.117 146 R CA 2.168 58.325 56.100 0.096 0.000 0.981 146 R CB -0.208 30.132 30.300 0.067 0.000 0.870 146 R HN 0.157 nan 8.270 nan 0.000 0.451 147 D N -0.162 120.299 120.400 0.100 0.000 2.262 147 D HA -0.091 4.549 4.640 -0.000 0.000 0.212 147 D C 1.812 178.166 176.300 0.091 0.000 0.964 147 D CA 0.455 54.506 54.000 0.085 0.000 0.875 147 D CB 0.004 40.844 40.800 0.066 0.000 0.996 147 D HN 0.220 nan 8.370 nan 0.000 0.497 148 L N 0.432 121.723 121.223 0.114 0.000 2.043 148 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 148 L C 2.149 179.113 176.870 0.157 0.000 1.075 148 L CA 1.547 56.450 54.840 0.104 0.000 0.752 148 L CB -0.456 41.685 42.059 0.138 0.000 0.891 148 L HN 0.147 nan 8.230 nan 0.000 0.432 149 L N -1.108 120.243 121.223 0.213 0.000 2.027 149 L HA -0.153 4.186 4.340 -0.000 0.000 0.206 149 L C 2.700 179.680 176.870 0.183 0.000 1.074 149 L CA 1.148 56.150 54.840 0.270 0.000 0.745 149 L CB -0.885 41.371 42.059 0.328 0.000 0.898 149 L HN 0.379 nan 8.230 nan 0.000 0.433 150 A N 0.003 122.903 122.820 0.133 0.000 1.948 150 A HA -0.250 4.069 4.320 -0.000 0.000 0.220 150 A C 2.408 180.040 177.584 0.079 0.000 1.177 150 A CA 2.141 54.234 52.037 0.094 0.000 0.636 150 A CB -0.630 18.412 19.000 0.070 0.000 0.815 150 A HN 0.466 nan 8.150 nan 0.000 0.449 151 A N -1.978 120.886 122.820 0.073 0.000 1.935 151 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 151 A C 2.098 179.714 177.584 0.053 0.000 1.178 151 A CA 1.020 53.086 52.037 0.048 0.000 0.640 151 A CB -0.051 18.963 19.000 0.024 0.000 0.825 151 A HN 0.313 nan 8.150 nan 0.000 0.447 152 R N -0.070 120.476 120.500 0.077 0.000 2.446 152 R HA 0.151 4.490 4.340 -0.000 0.000 0.254 152 R C 0.778 177.137 176.300 0.098 0.000 0.918 152 R CA 0.714 56.856 56.100 0.070 0.000 1.069 152 R CB -0.353 29.980 30.300 0.055 0.000 1.194 152 R HN 0.574 nan 8.270 nan 0.000 0.534 153 S N 0.524 116.310 115.700 0.143 0.000 2.632 153 S HA 0.476 4.945 4.470 -0.000 0.000 0.267 153 S C 0.402 175.083 174.600 0.134 0.000 1.276 153 S CA -0.529 57.775 58.200 0.173 0.000 0.998 153 S CB 1.661 65.061 63.200 0.333 0.000 0.953 153 S HN -0.015 nan 8.310 nan 0.000 0.547 154 V N -0.809 119.184 119.914 0.132 0.000 2.638 154 V HA 0.841 4.961 4.120 -0.000 0.000 0.306 154 V C 0.810 176.986 176.094 0.138 0.000 1.052 154 V CA -0.488 61.875 62.300 0.104 0.000 0.885 154 V CB 0.688 32.548 31.823 0.062 0.000 0.999 154 V HN 1.140 nan 8.190 nan 0.000 0.424 155 A N 2.245 125.131 122.820 0.110 0.000 2.014 155 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 155 A C 0.917 178.556 177.584 0.092 0.000 1.163 155 A CA 1.494 53.597 52.037 0.111 0.000 0.652 155 A CB -0.367 18.669 19.000 0.060 0.000 0.808 155 A HN 1.011 nan 8.150 nan 0.000 0.449 156 D N -1.266 119.172 120.400 0.063 0.000 2.233 156 D HA 0.347 4.987 4.640 -0.000 0.000 0.240 156 D C -1.783 174.541 176.300 0.040 0.000 1.074 156 D CA -2.424 51.596 54.000 0.035 0.000 0.838 156 D CB 1.617 42.424 40.800 0.013 0.000 1.124 156 D HN -0.058 nan 8.370 nan 0.000 0.475 157 P HA -0.135 nan 4.420 nan 0.000 0.218 157 P C 0.971 178.278 177.300 0.011 0.000 1.149 157 P CA 0.849 63.970 63.100 0.035 0.000 0.817 157 P CB 0.444 32.024 31.700 -0.200 0.000 0.785 158 Q N -0.031 119.739 119.800 -0.051 0.000 2.291 158 Q HA 0.022 4.362 4.340 -0.000 0.000 0.205 158 Q C 2.118 178.128 176.000 0.016 0.000 0.970 158 Q CA 1.259 57.046 55.803 -0.026 0.000 0.876 158 Q CB -1.444 27.267 28.738 -0.044 0.000 0.935 158 Q HN 0.231 nan 8.270 nan 0.000 0.455 159 A N -0.399 122.431 122.820 0.017 0.000 2.239 159 A HA 0.031 4.351 4.320 -0.000 0.000 0.209 159 A C 0.573 178.161 177.584 0.006 0.000 1.171 159 A CA 0.027 52.075 52.037 0.019 0.000 0.768 159 A CB -0.345 18.669 19.000 0.024 0.000 0.790 159 A HN 0.266 nan 8.150 nan 0.000 0.478 160 L N 0.796 122.018 121.223 -0.002 0.000 2.410 160 L HA 0.181 4.521 4.340 -0.000 0.000 0.273 160 L C 0.426 177.258 176.870 -0.064 0.000 1.144 160 L CA 0.050 54.800 54.840 -0.150 0.000 0.863 160 L CB 0.704 42.611 42.059 -0.254 0.000 1.140 160 L HN 0.271 nan 8.230 nan 0.000 0.463 161 K N 3.201 123.600 120.400 -0.001 0.000 2.316 161 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 161 K C -0.056 176.645 176.600 0.168 0.000 0.934 161 K CA 0.147 56.488 56.287 0.089 0.000 0.802 161 K CB 1.897 34.434 32.500 0.062 0.000 1.171 161 K HN 0.698 nan 8.250 nan 0.000 0.426 162 G N 3.594 112.477 108.800 0.138 0.000 2.728 162 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.294 162 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.294 162 G C -2.239 172.701 174.900 0.067 0.000 1.342 162 G CA -0.518 44.635 45.100 0.089 0.000 0.866 162 G HN 0.488 nan 8.290 nan 0.000 0.534 163 P HA 0.274 nan 4.420 nan 0.000 0.223 163 P C 1.119 178.187 177.300 -0.386 0.000 1.151 163 P CA 2.231 65.252 63.100 -0.132 0.000 0.787 163 P CB 0.136 31.779 31.700 -0.095 0.000 0.788 164 G N -3.731 104.727 108.800 -0.569 0.000 2.428 164 G HA2 0.442 4.402 3.960 -0.000 0.000 0.304 164 G HA3 0.442 4.402 3.960 -0.000 0.000 0.304 164 G C -0.062 174.450 174.900 -0.646 0.000 1.303 164 G CA 0.087 44.577 45.100 -1.016 0.000 0.825 164 G HN 0.127 nan 8.290 nan 0.000 0.484 165 G N -1.576 106.966 108.800 -0.430 0.000 2.253 165 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.209 165 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.209 165 G C 0.217 175.130 174.900 0.022 0.000 0.997 165 G CA 0.868 45.884 45.100 -0.139 0.000 0.640 165 G HN 0.806 nan 8.290 nan 0.000 0.496 166 Q N -0.602 119.344 119.800 0.243 0.000 2.445 166 Q HA 0.828 5.168 4.340 -0.000 0.000 0.281 166 Q C -0.598 175.472 176.000 0.117 0.000 1.101 166 Q CA -0.827 55.082 55.803 0.177 0.000 0.833 166 Q CB 2.352 31.177 28.738 0.144 0.000 1.416 166 Q HN 0.327 nan 8.270 nan 0.000 0.451 167 I N 0.163 120.752 120.570 0.031 0.000 2.465 167 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 167 I C -0.358 175.653 176.117 -0.177 0.000 1.014 167 I CA -0.396 60.839 61.300 -0.108 0.000 1.093 167 I CB 2.263 40.189 38.000 -0.123 0.000 1.267 167 I HN 0.481 nan 8.210 nan 0.000 0.431 168 T N 4.744 119.107 114.554 -0.318 0.000 2.831 168 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 168 T C -1.556 172.805 174.700 -0.565 0.000 1.070 168 T CA -0.409 61.556 62.100 -0.225 0.000 1.010 168 T CB 1.080 69.982 68.868 0.057 0.000 1.264 168 T HN 0.222 nan 8.240 nan 0.000 0.532 169 F N 1.348 121.339 119.950 0.068 0.000 2.540 169 F HA 0.661 5.187 4.527 -0.000 0.000 0.317 169 F C -0.087 175.780 175.800 0.112 0.000 1.104 169 F CA -0.821 57.221 58.000 0.070 0.000 0.913 169 F CB 2.183 41.211 39.000 0.047 0.000 1.170 169 F HN 0.423 nan 8.300 nan 0.000 0.450 170 V N -0.197 119.879 119.914 0.269 0.000 2.789 170 V HA 0.540 4.660 4.120 -0.000 0.000 0.311 170 V C -1.445 174.805 176.094 0.260 0.000 1.073 170 V CA -0.955 61.486 62.300 0.236 0.000 0.921 170 V CB 2.329 34.285 31.823 0.221 0.000 1.009 170 V HN 0.949 nan 8.190 nan 0.000 0.426 171 W N 4.172 125.497 121.300 0.041 0.000 2.390 171 W HA 0.704 5.364 4.660 -0.000 0.000 0.312 171 W C -0.996 175.532 176.519 0.015 0.000 1.123 171 W CA -0.250 57.106 57.345 0.019 0.000 1.202 171 W CB 1.893 31.350 29.460 -0.005 0.000 1.251 171 W HN 0.894 nan 8.180 nan 0.000 0.511 172 Q N 1.996 121.361 119.800 -0.724 0.000 2.565 172 Q HA 0.211 4.551 4.340 -0.000 0.000 0.294 172 Q C -0.901 174.590 176.000 -0.848 0.000 1.005 172 Q CA -0.837 54.612 55.803 -0.590 0.000 0.771 172 Q CB 2.275 30.860 28.738 -0.254 0.000 1.486 172 Q HN 0.290 nan 8.270 nan 0.000 0.422 173 T N 1.295 115.597 114.554 -0.421 0.000 3.336 173 T HA 0.418 4.768 4.350 -0.000 0.000 0.384 173 T C -2.521 172.078 174.700 -0.168 0.000 1.704 173 T CA -1.780 60.142 62.100 -0.298 0.000 1.334 173 T CB -0.150 68.665 68.868 -0.088 0.000 1.131 173 T HN 0.170 nan 8.240 nan 0.000 0.684 174 P HA 0.187 nan 4.420 nan 0.000 0.266 174 P C -0.172 177.097 177.300 -0.052 0.000 1.195 174 P CA -0.370 62.680 63.100 -0.082 0.000 0.768 174 P CB 0.409 32.073 31.700 -0.061 0.000 0.838 175 L N 1.330 122.537 121.223 -0.025 0.000 2.514 175 L HA 0.115 4.455 4.340 -0.000 0.000 0.280 175 L C 1.147 177.990 176.870 -0.044 0.000 1.223 175 L CA -0.097 54.728 54.840 -0.025 0.000 0.864 175 L CB -0.303 41.751 42.059 -0.008 0.000 1.118 175 L HN 0.372 nan 8.230 nan 0.000 0.494 176 A N 4.174 126.966 122.820 -0.047 0.000 3.048 176 A HA 0.478 4.798 4.320 -0.000 0.000 0.264 176 A C -0.097 177.426 177.584 -0.101 0.000 1.796 176 A CA -0.278 51.724 52.037 -0.058 0.000 1.445 176 A CB -0.910 18.068 19.000 -0.037 0.000 1.074 176 A HN 0.410 nan 8.150 nan 0.000 0.621 177 V N 0.946 120.757 119.914 -0.172 0.000 2.628 177 V HA 0.739 4.858 4.120 -0.000 0.000 0.306 177 V C 0.258 176.053 176.094 -0.498 0.000 1.045 177 V CA -0.218 61.879 62.300 -0.338 0.000 0.905 177 V CB 1.857 33.409 31.823 -0.451 0.000 0.997 177 V HN 0.741 nan 8.190 nan 0.000 0.436 178 S N 2.495 117.939 115.700 -0.426 0.000 2.548 178 S HA 0.741 5.211 4.470 -0.000 0.000 0.286 178 S C 0.672 175.174 174.600 -0.163 0.000 1.098 178 S CA 0.058 58.106 58.200 -0.253 0.000 0.930 178 S CB 2.146 65.299 63.200 -0.079 0.000 1.070 178 S HN 1.189 nan 8.310 nan 0.000 0.480 179 A N 2.516 125.397 122.820 0.102 0.000 1.969 179 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 179 A C 2.000 179.585 177.584 0.002 0.000 1.169 179 A CA 2.045 54.164 52.037 0.138 0.000 0.635 179 A CB -1.618 17.525 19.000 0.238 0.000 0.810 179 A HN 0.902 nan 8.150 nan 0.000 0.445 180 T N -0.161 114.399 114.554 0.011 0.000 2.652 180 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 180 T C 2.092 176.774 174.700 -0.031 0.000 1.039 180 T CA 1.641 63.738 62.100 -0.006 0.000 1.153 180 T CB -0.315 68.560 68.868 0.011 0.000 0.863 180 T HN 0.697 nan 8.240 nan 0.000 0.428 181 Q N 0.421 120.196 119.800 -0.042 0.000 2.181 181 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 181 Q C 2.260 178.224 176.000 -0.062 0.000 0.980 181 Q CA 1.340 57.114 55.803 -0.049 0.000 0.862 181 Q CB -0.320 28.382 28.738 -0.060 0.000 0.905 181 Q HN 0.556 nan 8.270 nan 0.000 0.429 182 I N 0.065 120.583 120.570 -0.087 0.000 2.286 182 I HA -0.220 3.949 4.170 -0.000 0.000 0.245 182 I C 2.603 178.636 176.117 -0.139 0.000 1.104 182 I CA 0.760 61.998 61.300 -0.104 0.000 1.397 182 I CB -0.207 37.726 38.000 -0.111 0.000 1.072 182 I HN 0.151 nan 8.210 nan 0.000 0.417 183 R N 0.831 121.222 120.500 -0.182 0.000 2.091 183 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 183 R C 2.428 178.706 176.300 -0.036 0.000 1.136 183 R CA 1.624 57.620 56.100 -0.173 0.000 0.959 183 R CB -0.520 29.702 30.300 -0.129 0.000 0.856 183 R HN 0.360 nan 8.270 nan 0.000 0.437 184 A N 1.187 123.994 122.820 -0.022 0.000 1.933 184 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 184 A C 2.203 179.791 177.584 0.008 0.000 1.175 184 A CA 1.100 53.139 52.037 0.004 0.000 0.628 184 A CB -0.465 18.535 19.000 0.001 0.000 0.814 184 A HN 0.171 nan 8.150 nan 0.000 0.444 185 L N -0.826 120.393 121.223 -0.007 0.000 2.093 185 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 185 L C 2.529 179.412 176.870 0.021 0.000 1.085 185 L CA 0.890 55.732 54.840 0.004 0.000 0.755 185 L CB -0.456 41.600 42.059 -0.006 0.000 0.904 185 L HN 0.361 nan 8.230 nan 0.000 0.435 186 L N -0.602 120.635 121.223 0.024 0.000 2.056 186 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 186 L C 2.641 179.563 176.870 0.087 0.000 1.078 186 L CA 1.331 56.211 54.840 0.068 0.000 0.749 186 L CB -1.020 41.104 42.059 0.109 0.000 0.901 186 L HN 0.308 nan 8.230 nan 0.000 0.433 187 G N -0.574 108.276 108.800 0.083 0.000 2.462 187 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 187 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 187 G C 1.450 176.383 174.900 0.054 0.000 1.121 187 G CA 0.756 45.902 45.100 0.077 0.000 0.758 187 G HN 0.478 nan 8.290 nan 0.000 0.559 188 A N -0.386 122.460 122.820 0.043 0.000 2.275 188 A HA 0.500 4.820 4.320 -0.000 0.000 0.212 188 A C 1.897 179.502 177.584 0.034 0.000 1.201 188 A CA 1.112 53.169 52.037 0.033 0.000 0.843 188 A CB -0.381 18.634 19.000 0.025 0.000 0.873 188 A HN 1.535 nan 8.150 nan 0.000 0.492 189 G N -0.124 108.702 108.800 0.043 0.000 2.176 189 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 189 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 189 G C 0.212 175.134 174.900 0.036 0.000 1.024 189 G CA 0.407 45.533 45.100 0.043 0.000 0.755 189 G HN 0.660 nan 8.290 nan 0.000 0.507 190 R N -0.343 120.176 120.500 0.033 0.000 2.691 190 R HA 0.679 5.019 4.340 -0.000 0.000 0.259 190 R C 0.249 176.562 176.300 0.022 0.000 1.048 190 R CA -0.149 55.966 56.100 0.025 0.000 1.086 190 R CB 1.251 31.563 30.300 0.021 0.000 1.166 190 R HN 0.248 nan 8.270 nan 0.000 0.526 191 S N 0.048 115.757 115.700 0.016 0.000 2.562 191 S HA 0.173 4.643 4.470 -0.000 0.000 0.275 191 S C 0.713 175.311 174.600 -0.003 0.000 1.281 191 S CA -0.807 57.394 58.200 0.002 0.000 1.045 191 S CB 1.068 64.264 63.200 -0.006 0.000 0.962 191 S HN 0.490 nan 8.310 nan 0.000 0.503 192 V N 2.989 122.892 119.914 -0.018 0.000 3.319 192 V HA 0.470 4.590 4.120 -0.000 0.000 0.317 192 V C 0.699 176.761 176.094 -0.053 0.000 1.411 192 V CA -0.554 61.735 62.300 -0.019 0.000 1.112 192 V CB -0.935 30.880 31.823 -0.013 0.000 1.031 192 V HN 0.842 nan 8.190 nan 0.000 0.448 193 R N 0.812 121.234 120.500 -0.129 0.000 2.566 193 R HA 0.072 4.412 4.340 -0.000 0.000 0.273 193 R C 0.179 176.316 176.300 -0.273 0.000 0.981 193 R CA 0.876 56.757 56.100 -0.364 0.000 1.091 193 R CB -0.276 29.694 30.300 -0.551 0.000 0.924 193 R HN 0.522 nan 8.270 nan 0.000 0.411 194 F N 1.430 121.391 119.950 0.019 0.000 2.914 194 F HA -0.306 4.221 4.527 -0.000 0.000 0.304 194 F C 0.598 176.404 175.800 0.010 0.000 0.712 194 F CA 0.243 58.251 58.000 0.015 0.000 1.211 194 F CB -1.318 37.687 39.000 0.009 0.000 1.515 194 F HN 0.531 nan 8.300 nan 0.000 0.350 195 L N -0.807 120.478 121.223 0.104 0.000 2.672 195 L HA 0.290 4.630 4.340 -0.000 0.000 0.236 195 L C 0.768 177.679 176.870 0.070 0.000 1.092 195 L CA 0.293 55.170 54.840 0.062 0.000 0.887 195 L CB 0.723 42.789 42.059 0.013 0.000 1.168 195 L HN 0.096 nan 8.230 nan 0.000 0.502 196 V N -4.254 115.700 119.914 0.066 0.000 2.960 196 V HA 0.641 4.761 4.120 -0.000 0.000 0.315 196 V C -2.712 173.422 176.094 0.067 0.000 1.087 196 V CA -2.692 59.659 62.300 0.086 0.000 0.982 196 V CB 1.365 33.232 31.823 0.073 0.000 1.039 196 V HN -0.166 nan 8.190 nan 0.000 0.437 197 P HA 0.138 nan 4.420 nan 0.000 0.267 197 P C 0.021 177.336 177.300 0.025 0.000 1.200 197 P CA 0.209 63.339 63.100 0.050 0.000 0.772 197 P CB 0.425 32.145 31.700 0.033 0.000 0.855 198 D N 2.068 122.480 120.400 0.020 0.000 2.182 198 D HA -0.158 4.481 4.640 -0.000 0.000 0.201 198 D C 1.715 178.018 176.300 0.005 0.000 0.986 198 D CA 1.654 55.647 54.000 -0.011 0.000 0.847 198 D CB -0.433 40.368 40.800 0.002 0.000 0.942 198 D HN 0.379 nan 8.370 nan 0.000 0.467 199 A N 0.350 123.182 122.820 0.020 0.000 2.167 199 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 199 A C 2.368 179.986 177.584 0.057 0.000 1.151 199 A CA 0.387 52.444 52.037 0.034 0.000 0.735 199 A CB -0.080 18.933 19.000 0.022 0.000 0.802 199 A HN 0.122 nan 8.150 nan 0.000 0.467 200 V N -0.073 119.867 119.914 0.042 0.000 2.446 200 V HA -0.123 3.997 4.120 -0.000 0.000 0.244 200 V C 2.393 178.551 176.094 0.106 0.000 1.039 200 V CA 1.250 63.589 62.300 0.065 0.000 1.045 200 V CB -0.595 31.252 31.823 0.039 0.000 0.681 200 V HN 0.610 nan 8.190 nan 0.000 0.459 201 L N 1.115 122.369 121.223 0.051 0.000 1.990 201 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 201 L C 2.337 179.228 176.870 0.035 0.000 1.072 201 L CA 2.345 57.198 54.840 0.023 0.000 0.755 201 L CB -1.260 40.766 42.059 -0.055 0.000 0.889 201 L HN 0.394 nan 8.230 nan 0.000 0.432 202 N N -0.540 118.182 118.700 0.036 0.000 2.069 202 N HA -0.271 4.469 4.740 -0.000 0.000 0.191 202 N C 1.790 177.338 175.510 0.064 0.000 1.031 202 N CA 1.737 54.804 53.050 0.027 0.000 0.852 202 N CB -0.732 37.776 38.487 0.035 0.000 1.018 202 N HN 0.492 nan 8.380 nan 0.000 0.423 203 Y N 1.179 121.495 120.300 0.027 0.000 2.242 203 Y HA -0.002 4.548 4.550 -0.000 0.000 0.291 203 Y C 2.218 178.188 175.900 0.117 0.000 1.137 203 Y CA 1.052 59.217 58.100 0.108 0.000 1.181 203 Y CB -0.215 38.298 38.460 0.088 0.000 0.989 203 Y HN -0.011 nan 8.280 nan 0.000 0.527 204 I N 0.004 120.719 120.570 0.243 0.000 2.179 204 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 204 I C 2.169 178.278 176.117 -0.013 0.000 1.088 204 I CA 1.796 63.201 61.300 0.176 0.000 1.357 204 I CB -0.300 37.826 38.000 0.209 0.000 1.051 204 I HN 0.285 nan 8.210 nan 0.000 0.409 205 E N 0.703 120.852 120.200 -0.084 0.000 2.106 205 E HA -0.182 4.167 4.350 -0.000 0.000 0.192 205 E C 2.344 178.617 176.600 -0.544 0.000 0.984 205 E CA 1.088 57.328 56.400 -0.266 0.000 0.806 205 E CB -0.190 29.415 29.700 -0.159 0.000 0.750 205 E HN 0.501 nan 8.360 nan 0.000 0.458 206 A N 1.255 123.842 122.820 -0.389 0.000 1.892 206 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 206 A C 1.463 178.626 177.584 -0.702 0.000 1.188 206 A CA 1.871 53.595 52.037 -0.522 0.000 0.631 206 A CB -0.772 17.917 19.000 -0.519 0.000 0.822 206 A HN 0.292 nan 8.150 nan 0.000 0.447 207 H N -2.107 116.706 119.070 -0.427 0.000 2.529 207 H HA 0.173 4.729 4.556 -0.000 0.000 0.277 207 H C -0.333 174.911 175.328 -0.140 0.000 1.004 207 H CA 0.151 56.021 56.048 -0.297 0.000 1.167 207 H CB 0.024 29.537 29.762 -0.415 0.000 1.445 207 H HN 0.596 nan 8.280 nan 0.000 0.554 208 H N 0.194 119.251 119.070 -0.021 0.000 2.506 208 H HA -0.175 4.381 4.556 -0.000 0.000 0.323 208 H C -0.225 175.106 175.328 0.004 0.000 1.076 208 H CA 0.418 56.465 56.048 -0.002 0.000 1.108 208 H CB -1.734 28.016 29.762 -0.020 0.000 1.569 208 H HN 0.417 nan 8.280 nan 0.000 0.399 209 L N 0.188 121.445 121.223 0.056 0.000 2.439 209 L HA 0.092 4.432 4.340 -0.000 0.000 0.261 209 L C 1.323 178.218 176.870 0.042 0.000 1.153 209 L CA -0.484 54.315 54.840 -0.069 0.000 0.808 209 L CB 0.330 42.283 42.059 -0.177 0.000 1.126 209 L HN 0.401 nan 8.230 nan 0.000 0.460 210 Y N -1.227 119.116 120.300 0.072 0.000 4.538 210 Y HA -0.246 4.304 4.550 -0.000 0.000 0.225 210 Y C 0.908 176.842 175.900 0.057 0.000 1.074 210 Y CA 0.137 58.273 58.100 0.060 0.000 1.942 210 Y CB -1.274 37.222 38.460 0.060 0.000 1.618 210 Y HN 0.512 nan 8.280 nan 0.000 0.642 211 R N 1.890 122.478 120.500 0.147 0.000 2.389 211 R HA 0.590 4.930 4.340 -0.000 0.000 0.295 211 R C 0.658 177.005 176.300 0.079 0.000 1.075 211 R CA 0.602 56.770 56.100 0.114 0.000 1.005 211 R CB 0.759 31.122 30.300 0.104 0.000 0.987 211 R HN 0.295 nan 8.270 nan 0.000 0.452 212 A N 6.432 129.293 122.820 0.068 0.000 2.615 212 A HA 0.111 4.431 4.320 -0.000 0.000 0.230 212 A C -1.711 175.892 177.584 0.032 0.000 1.062 212 A CA -0.557 51.509 52.037 0.048 0.000 0.758 212 A CB -0.601 18.422 19.000 0.038 0.000 0.995 212 A HN 0.525 nan 8.150 nan 0.000 0.511 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.110 63.100 0.016 0.000 0.800 213 P CB 0.000 31.710 31.700 0.017 0.000 0.726