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 1zba_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GIFPVACADG YGGLVTTDPK TADPVYGKVY NPPKTNYPGR FTNLLDVAEA DATA SEQUENCE CPTFLRFDDG KPYVVTRADD TRLLAKFDVS LAAKHMSNTY LSGIAQYYTQ DATA SEQUENCE YSGTINLHFM FTGSTDSKAR YMVAYIPPGV ETPPDTPEEA AHCIHAEWDT DATA SEQUENCE GLNSKFTFSI PYVSAADYAY TASDTAETTN VQGWVCVYQI THGKAENDTL DATA SEQUENCE LVSASAGKDF ELRLPIDPRT Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 I N -2.828 117.769 120.570 0.044 0.000 3.206 2 I HA 0.823 4.994 4.170 0.000 0.000 0.313 2 I C -0.885 175.304 176.117 0.120 0.000 1.103 2 I CA -1.450 59.900 61.300 0.082 0.000 0.985 2 I CB 2.446 40.488 38.000 0.070 0.000 1.240 2 I HN 0.447 nan 8.210 nan 0.000 0.464 3 F N 3.484 123.429 119.950 -0.009 0.000 2.506 3 F HA 0.446 4.973 4.527 0.000 0.000 0.371 3 F C -1.966 173.827 175.800 -0.013 0.000 1.078 3 F CA -1.211 56.782 58.000 -0.011 0.000 1.195 3 F CB 0.358 39.351 39.000 -0.012 0.000 1.099 3 F HN 0.332 nan 8.300 nan 0.000 0.548 4 P HA 0.387 nan 4.420 nan 0.000 0.274 4 P C -1.327 175.715 177.300 -0.429 0.000 1.231 4 P CA -0.344 62.555 63.100 -0.335 0.000 0.790 4 P CB 1.560 33.068 31.700 -0.320 0.000 0.951 5 V N 0.782 120.581 119.914 -0.192 0.000 2.969 5 V HA 0.609 4.729 4.120 0.000 0.000 0.304 5 V C -1.099 174.948 176.094 -0.078 0.000 1.192 5 V CA -0.777 61.455 62.300 -0.113 0.000 0.962 5 V CB 2.306 34.146 31.823 0.027 0.000 1.045 5 V HN 0.703 nan 8.190 nan 0.000 0.428 6 A N 3.478 126.253 122.820 -0.074 0.000 2.273 6 A HA 0.551 4.871 4.320 0.000 0.000 0.320 6 A C -0.141 177.407 177.584 -0.060 0.000 1.358 6 A CA -0.333 51.665 52.037 -0.065 0.000 0.910 6 A CB 0.171 19.127 19.000 -0.074 0.000 1.159 6 A HN 0.940 nan 8.150 nan 0.000 0.526 7 C N 3.185 122.462 119.300 -0.039 0.000 2.492 7 C HA 0.505 4.965 4.460 0.000 0.000 0.362 7 C C 1.311 176.282 174.990 -0.032 0.000 1.207 7 C CA -0.693 58.307 59.018 -0.031 0.000 1.626 7 C CB -1.567 26.168 27.740 -0.009 0.000 2.239 7 C HN 0.883 nan 8.230 nan 0.000 0.547 8 A N 3.367 126.144 122.820 -0.072 0.000 2.409 8 A HA 0.377 4.697 4.320 0.000 0.000 0.267 8 A C 0.092 177.737 177.584 0.102 0.000 1.127 8 A CA -0.122 51.883 52.037 -0.052 0.000 0.795 8 A CB 0.184 19.000 19.000 -0.306 0.000 1.061 8 A HN 0.806 nan 8.150 nan 0.000 0.502 9 D N 1.310 121.785 120.400 0.124 0.000 2.389 9 D HA 0.434 5.075 4.640 0.000 0.000 0.247 9 D C 1.266 177.691 176.300 0.209 0.000 1.128 9 D CA 1.658 55.740 54.000 0.136 0.000 0.884 9 D CB 1.125 41.972 40.800 0.078 0.000 1.194 9 D HN 0.998 nan 8.370 nan 0.000 0.441 10 G N 1.368 110.249 108.800 0.134 0.000 2.194 10 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 10 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 10 G C -0.171 174.698 174.900 -0.051 0.000 0.987 10 G CA -0.228 44.886 45.100 0.024 0.000 0.635 10 G HN 0.471 nan 8.290 nan 0.000 0.520 11 Y N -0.779 119.521 120.300 0.000 0.000 2.509 11 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 11 Y C 1.395 177.295 175.900 0.001 0.000 1.038 11 Y CA 0.129 58.230 58.100 0.001 0.000 1.089 11 Y CB 2.213 40.675 38.460 0.003 0.000 1.241 11 Y HN 0.853 nan 8.280 nan 0.000 0.468 12 G N 0.338 109.234 108.800 0.159 0.000 2.253 12 G HA2 -0.192 3.768 3.960 0.000 0.000 0.209 12 G HA3 -0.192 3.768 3.960 0.000 0.000 0.209 12 G C 0.447 175.376 174.900 0.048 0.000 0.997 12 G CA -0.410 44.745 45.100 0.091 0.000 0.640 12 G HN 1.146 nan 8.290 nan 0.000 0.496 13 G N 0.105 108.924 108.800 0.032 0.000 2.527 13 G HA2 0.580 4.540 3.960 0.000 0.000 0.248 13 G HA3 0.580 4.540 3.960 0.000 0.000 0.248 13 G C 0.168 175.071 174.900 0.005 0.000 1.231 13 G CA 0.175 45.282 45.100 0.011 0.000 0.838 13 G HN 1.166 nan 8.290 nan 0.000 0.570 14 L N 2.124 123.347 121.223 0.001 0.000 2.410 14 L HA 0.485 4.825 4.340 0.000 0.000 0.273 14 L C -0.230 176.634 176.870 -0.010 0.000 1.152 14 L CA 0.053 54.891 54.840 -0.003 0.000 0.855 14 L CB 1.154 43.210 42.059 -0.005 0.000 1.129 14 L HN 0.184 nan 8.230 nan 0.000 0.463 15 V N 4.705 124.612 119.914 -0.012 0.000 2.444 15 V HA 0.229 4.349 4.120 0.000 0.000 0.294 15 V C 1.212 177.296 176.094 -0.017 0.000 1.022 15 V CA 0.094 62.384 62.300 -0.017 0.000 0.850 15 V CB 1.369 33.179 31.823 -0.021 0.000 0.992 15 V HN 0.941 nan 8.190 nan 0.000 0.426 16 T N -0.319 114.223 114.554 -0.020 0.000 2.996 16 T HA -0.154 4.196 4.350 0.000 0.000 0.271 16 T C 1.071 175.757 174.700 -0.024 0.000 1.126 16 T CA 1.659 63.746 62.100 -0.022 0.000 1.103 16 T CB -0.374 68.479 68.868 -0.025 0.000 0.870 16 T HN 0.814 nan 8.240 nan 0.000 0.528 17 T N -0.313 114.227 114.554 -0.022 0.000 3.228 17 T HA 0.231 4.581 4.350 0.000 0.000 0.278 17 T C -0.034 174.656 174.700 -0.016 0.000 1.014 17 T CA -0.529 61.558 62.100 -0.022 0.000 0.904 17 T CB -0.233 68.621 68.868 -0.024 0.000 1.110 17 T HN 0.545 nan 8.240 nan 0.000 0.541 18 D N 2.363 122.755 120.400 -0.014 0.000 2.400 18 D HA 0.086 4.726 4.640 0.000 0.000 0.238 18 D C -1.490 174.806 176.300 -0.006 0.000 1.157 18 D CA -1.783 52.212 54.000 -0.009 0.000 0.889 18 D CB 0.644 41.441 40.800 -0.005 0.000 1.199 18 D HN 0.155 nan 8.370 nan 0.000 0.436 19 P HA 0.147 nan 4.420 nan 0.000 0.253 19 P C -0.307 176.993 177.300 0.000 0.000 1.459 19 P CA -0.058 63.041 63.100 -0.001 0.000 0.908 19 P CB 0.299 32.000 31.700 0.001 0.000 1.470 20 K N 0.042 120.443 120.400 0.000 0.000 2.288 20 K HA 0.559 4.879 4.320 0.000 0.000 0.234 20 K C 0.364 176.961 176.600 -0.004 0.000 1.037 20 K CA -0.506 55.782 56.287 0.001 0.000 0.914 20 K CB 1.198 33.701 32.500 0.005 0.000 1.197 20 K HN -0.022 nan 8.250 nan 0.000 0.471 21 T N -2.347 112.204 114.554 -0.004 0.000 2.907 21 T HA 0.669 5.019 4.350 0.000 0.000 0.292 21 T C -0.263 174.433 174.700 -0.006 0.000 1.043 21 T CA -1.052 61.043 62.100 -0.007 0.000 1.003 21 T CB 1.707 70.570 68.868 -0.010 0.000 1.084 21 T HN 0.596 nan 8.240 nan 0.000 0.483 22 A N 1.454 124.269 122.820 -0.007 0.000 2.280 22 A HA 0.563 4.883 4.320 0.000 0.000 0.268 22 A C -0.123 177.459 177.584 -0.004 0.000 1.111 22 A CA -0.576 51.457 52.037 -0.006 0.000 0.814 22 A CB -0.214 18.782 19.000 -0.007 0.000 1.093 22 A HN 0.877 nan 8.150 nan 0.000 0.498 23 D N 1.217 121.615 120.400 -0.002 0.000 2.256 23 D HA 0.506 5.146 4.640 0.000 0.000 0.250 23 D C -1.822 174.480 176.300 0.003 0.000 1.093 23 D CA -0.479 53.520 54.000 -0.000 0.000 0.882 23 D CB 0.718 41.519 40.800 0.001 0.000 1.185 23 D HN 0.417 nan 8.370 nan 0.000 0.437 24 P HA 0.193 nan 4.420 nan 0.000 0.279 24 P C 0.185 177.502 177.300 0.030 0.000 1.252 24 P CA -0.499 62.611 63.100 0.016 0.000 0.811 24 P CB 1.464 33.169 31.700 0.008 0.000 1.035 25 V N -3.311 116.638 119.914 0.059 0.000 3.380 25 V HA 0.324 4.444 4.120 0.000 0.000 0.277 25 V C -0.437 175.758 176.094 0.169 0.000 1.590 25 V CA 0.018 62.367 62.300 0.082 0.000 1.019 25 V CB -0.638 31.222 31.823 0.062 0.000 0.828 25 V HN 0.458 nan 8.190 nan 0.000 0.427 26 Y N 2.066 122.354 120.300 -0.018 0.000 2.535 26 Y HA 0.827 5.377 4.550 0.000 0.000 0.341 26 Y C 0.486 176.371 175.900 -0.024 0.000 1.041 26 Y CA -0.569 57.521 58.100 -0.017 0.000 1.307 26 Y CB 1.055 39.505 38.460 -0.016 0.000 1.095 26 Y HN 0.312 nan 8.280 nan 0.000 0.534 27 G N 2.297 111.023 108.800 -0.123 0.000 2.522 27 G HA2 0.427 4.387 3.960 0.000 0.000 0.304 27 G HA3 0.427 4.387 3.960 0.000 0.000 0.304 27 G C -0.560 174.231 174.900 -0.182 0.000 1.210 27 G CA -0.912 44.111 45.100 -0.127 0.000 0.960 27 G HN 0.595 nan 8.290 nan 0.000 0.497 28 K N -2.126 118.190 120.400 -0.140 0.000 3.125 28 K HA -0.179 4.141 4.320 0.000 0.000 0.268 28 K C -0.063 176.474 176.600 -0.105 0.000 1.078 28 K CA 0.576 56.797 56.287 -0.110 0.000 0.775 28 K CB -2.059 30.442 32.500 0.002 0.000 1.253 28 K HN 0.867 nan 8.250 nan 0.000 0.486 29 V N -0.694 119.102 119.914 -0.198 0.000 2.398 29 V HA 0.523 4.643 4.120 0.000 0.000 0.286 29 V C -0.476 175.475 176.094 -0.239 0.000 1.026 29 V CA -0.601 61.641 62.300 -0.096 0.000 0.868 29 V CB 0.563 32.378 31.823 -0.012 0.000 0.982 29 V HN 0.190 nan 8.190 nan 0.000 0.443 30 Y N 4.908 125.200 120.300 -0.013 0.000 2.328 30 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 30 Y C 0.785 176.682 175.900 -0.004 0.000 1.008 30 Y CA -0.585 57.509 58.100 -0.009 0.000 1.129 30 Y CB 1.365 39.818 38.460 -0.012 0.000 1.185 30 Y HN 0.670 nan 8.280 nan 0.000 0.476 31 N N 4.049 122.803 118.700 0.091 0.000 2.513 31 N HA 0.309 5.049 4.740 0.000 0.000 0.274 31 N C -2.459 173.090 175.510 0.065 0.000 1.189 31 N CA -1.516 51.567 53.050 0.055 0.000 0.975 31 N CB 0.352 38.848 38.487 0.014 0.000 1.157 31 N HN 0.375 nan 8.380 nan 0.000 0.465 32 P HA 0.172 nan 4.420 nan 0.000 0.269 32 P C -2.266 175.056 177.300 0.036 0.000 1.209 32 P CA -0.624 62.499 63.100 0.039 0.000 0.776 32 P CB -0.162 31.554 31.700 0.027 0.000 0.876 33 P HA 0.121 nan 4.420 nan 0.000 0.275 33 P C -0.450 176.879 177.300 0.048 0.000 1.227 33 P CA -0.161 62.964 63.100 0.042 0.000 0.781 33 P CB 0.833 32.558 31.700 0.042 0.000 0.906 34 K N 0.056 120.485 120.400 0.048 0.000 2.676 34 K HA 0.201 4.521 4.320 0.000 0.000 0.205 34 K C -0.278 176.383 176.600 0.102 0.000 1.084 34 K CA -0.548 55.784 56.287 0.074 0.000 1.057 34 K CB -0.311 32.192 32.500 0.004 0.000 0.791 34 K HN 0.110 nan 8.250 nan 0.000 0.484 35 T N 2.662 117.262 114.554 0.076 0.000 2.866 35 T HA -0.025 4.325 4.350 0.000 0.000 0.293 35 T C 0.123 174.869 174.700 0.077 0.000 1.005 35 T CA 0.588 62.727 62.100 0.064 0.000 1.162 35 T CB -0.107 68.788 68.868 0.045 0.000 0.968 35 T HN 0.622 nan 8.240 nan 0.000 0.530 36 N N 0.022 118.765 118.700 0.070 0.000 2.725 36 N HA -0.213 4.527 4.740 0.000 0.000 0.249 36 N C -0.637 174.912 175.510 0.065 0.000 1.103 36 N CA 0.107 53.191 53.050 0.056 0.000 0.707 36 N CB -1.304 37.198 38.487 0.025 0.000 1.043 36 N HN 0.687 nan 8.380 nan 0.000 0.553 37 Y N 2.317 122.621 120.300 0.007 0.000 2.526 37 Y HA 0.167 4.717 4.550 0.000 0.000 0.330 37 Y C -1.398 174.511 175.900 0.015 0.000 1.156 37 Y CA -1.210 56.896 58.100 0.010 0.000 1.419 37 Y CB 0.623 39.086 38.460 0.006 0.000 1.250 37 Y HN 0.084 nan 8.280 nan 0.000 0.540 38 P HA 0.216 nan 4.420 nan 0.000 0.274 38 P C 0.218 177.531 177.300 0.021 0.000 1.237 38 P CA 0.526 63.542 63.100 -0.139 0.000 0.793 38 P CB 0.980 32.553 31.700 -0.213 0.000 0.977 39 G N 0.399 109.234 108.800 0.059 0.000 2.160 39 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 39 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 39 G C 0.301 175.335 174.900 0.223 0.000 1.008 39 G CA 0.358 45.533 45.100 0.126 0.000 0.724 39 G HN 0.876 nan 8.290 nan 0.000 0.514 40 R N 0.004 120.615 120.500 0.186 0.000 2.543 40 R HA 0.590 4.930 4.340 0.000 0.000 0.277 40 R C 0.149 176.594 176.300 0.242 0.000 1.074 40 R CA -0.158 56.041 56.100 0.164 0.000 1.076 40 R CB 0.072 30.424 30.300 0.086 0.000 0.993 40 R HN 0.799 nan 8.270 nan 0.000 0.459 41 F N 0.806 120.783 119.950 0.044 0.000 2.569 41 F HA 0.430 4.957 4.527 0.000 0.000 0.312 41 F C 0.268 176.093 175.800 0.041 0.000 1.109 41 F CA -0.583 57.441 58.000 0.040 0.000 0.919 41 F CB 2.111 41.136 39.000 0.043 0.000 1.211 41 F HN 0.590 nan 8.300 nan 0.000 0.446 42 T N -1.334 113.294 114.554 0.122 0.000 2.990 42 T HA 0.299 4.649 4.350 0.000 0.000 0.250 42 T C -0.079 174.679 174.700 0.097 0.000 1.041 42 T CA 0.139 62.258 62.100 0.032 0.000 1.010 42 T CB -0.386 68.497 68.868 0.024 0.000 1.003 42 T HN 0.660 nan 8.240 nan 0.000 0.499 43 N N -0.069 118.746 118.700 0.192 0.000 2.371 43 N HA 0.446 5.187 4.740 0.000 0.000 0.291 43 N C 0.286 175.951 175.510 0.258 0.000 1.053 43 N CA -0.643 52.514 53.050 0.179 0.000 0.870 43 N CB 1.404 39.959 38.487 0.113 0.000 1.503 43 N HN -0.174 nan 8.380 nan 0.000 0.485 44 L N 3.027 124.405 121.223 0.258 0.000 2.129 44 L HA -0.085 4.255 4.340 0.000 0.000 0.212 44 L C 1.637 178.628 176.870 0.201 0.000 1.087 44 L CA 1.554 56.553 54.840 0.266 0.000 0.757 44 L CB -0.687 41.507 42.059 0.224 0.000 0.896 44 L HN 0.756 nan 8.230 nan 0.000 0.434 45 L N -1.160 120.154 121.223 0.150 0.000 2.465 45 L HA -0.134 4.206 4.340 0.000 0.000 0.224 45 L C 1.926 178.860 176.870 0.106 0.000 1.145 45 L CA 0.327 55.248 54.840 0.136 0.000 0.834 45 L CB -0.489 41.650 42.059 0.133 0.000 0.944 45 L HN 0.260 nan 8.230 nan 0.000 0.451 46 D N -0.107 120.355 120.400 0.103 0.000 2.103 46 D HA -0.157 4.483 4.640 0.000 0.000 0.199 46 D C 2.233 178.548 176.300 0.025 0.000 0.978 46 D CA 1.460 55.500 54.000 0.067 0.000 0.829 46 D CB -0.155 40.697 40.800 0.086 0.000 0.981 46 D HN 0.225 nan 8.370 nan 0.000 0.464 47 V N 0.809 120.726 119.914 0.006 0.000 2.515 47 V HA -0.074 4.046 4.120 0.000 0.000 0.250 47 V C 2.044 178.097 176.094 -0.069 0.000 1.058 47 V CA 2.064 64.294 62.300 -0.115 0.000 1.064 47 V CB -0.456 31.160 31.823 -0.343 0.000 0.675 47 V HN 0.122 nan 8.190 nan 0.000 0.461 48 A N -0.790 122.092 122.820 0.105 0.000 2.067 48 A HA -0.111 4.209 4.320 0.000 0.000 0.219 48 A C 2.168 179.753 177.584 0.003 0.000 1.158 48 A CA 1.651 53.770 52.037 0.138 0.000 0.661 48 A CB -0.421 18.669 19.000 0.151 0.000 0.801 48 A HN 0.719 nan 8.150 nan 0.000 0.452 49 E N -0.792 119.406 120.200 -0.004 0.000 2.102 49 E HA 0.100 4.450 4.350 0.000 0.000 0.190 49 E C 2.184 178.756 176.600 -0.048 0.000 0.971 49 E CA 0.614 57.001 56.400 -0.021 0.000 0.821 49 E CB -0.041 29.661 29.700 0.003 0.000 0.777 49 E HN 0.556 nan 8.360 nan 0.000 0.460 50 A N 0.084 122.866 122.820 -0.064 0.000 2.016 50 A HA -0.035 4.285 4.320 0.000 0.000 0.217 50 A C 1.105 178.604 177.584 -0.142 0.000 1.162 50 A CA 0.414 52.397 52.037 -0.090 0.000 0.662 50 A CB 0.089 19.043 19.000 -0.078 0.000 0.812 50 A HN 0.287 nan 8.150 nan 0.000 0.450 51 C N 1.975 121.168 119.300 -0.178 0.000 2.492 51 C HA 0.455 4.915 4.460 0.000 0.000 0.284 51 C C -2.559 172.277 174.990 -0.257 0.000 1.082 51 C CA -1.801 57.075 59.018 -0.236 0.000 1.555 51 C CB 0.107 27.669 27.740 -0.296 0.000 1.798 51 C HN 0.398 nan 8.230 nan 0.000 0.413 52 P HA 0.284 nan 4.420 nan 0.000 0.276 52 P C 0.039 177.074 177.300 -0.441 0.000 1.230 52 P CA 0.664 63.559 63.100 -0.341 0.000 0.776 52 P CB 1.090 32.489 31.700 -0.501 0.000 0.888 53 T N -0.495 113.836 114.554 -0.371 0.000 2.942 53 T HA 0.618 4.968 4.350 0.000 0.000 0.289 53 T C -0.016 174.401 174.700 -0.471 0.000 1.044 53 T CA -0.678 61.173 62.100 -0.415 0.000 1.023 53 T CB 0.551 69.333 68.868 -0.144 0.000 1.123 53 T HN 0.052 nan 8.240 nan 0.000 0.512 54 F N 0.561 120.486 119.950 -0.041 0.000 2.389 54 F HA 0.512 5.039 4.527 0.000 0.000 0.337 54 F C 0.485 176.230 175.800 -0.091 0.000 1.112 54 F CA -1.114 56.864 58.000 -0.036 0.000 1.192 54 F CB 0.252 39.250 39.000 -0.003 0.000 1.185 54 F HN 0.328 nan 8.300 nan 0.000 0.552 55 L N 2.213 123.492 121.223 0.093 0.000 2.468 55 L HA 0.409 4.749 4.340 0.000 0.000 0.254 55 L C 0.158 176.837 176.870 -0.318 0.000 1.171 55 L CA -0.308 54.402 54.840 -0.217 0.000 0.809 55 L CB 0.603 42.419 42.059 -0.405 0.000 1.155 55 L HN 0.543 nan 8.230 nan 0.000 0.473 56 R N 0.820 120.974 120.500 -0.578 0.000 2.393 56 R HA 0.539 4.879 4.340 0.000 0.000 0.315 56 R C -1.612 174.238 176.300 -0.749 0.000 0.952 56 R CA -0.371 55.439 56.100 -0.483 0.000 0.842 56 R CB 0.640 30.747 30.300 -0.321 0.000 1.163 56 R HN 0.372 nan 8.270 nan 0.000 0.450 57 F N 1.944 121.831 119.950 -0.105 0.000 2.618 57 F HA 0.341 4.869 4.527 0.000 0.000 0.332 57 F C 1.192 176.933 175.800 -0.098 0.000 1.061 57 F CA -0.496 57.474 58.000 -0.050 0.000 0.974 57 F CB 0.922 39.933 39.000 0.019 0.000 1.310 57 F HN 0.617 nan 8.300 nan 0.000 0.491 58 D N 0.517 121.024 120.400 0.179 0.000 3.987 58 D HA -0.308 4.332 4.640 0.000 0.000 0.190 58 D C 0.760 177.059 176.300 -0.002 0.000 0.743 58 D CA 2.176 56.222 54.000 0.077 0.000 0.901 58 D CB -0.889 39.959 40.800 0.079 0.000 0.412 58 D HN 0.788 nan 8.370 nan 0.000 0.349 59 D N 1.242 121.631 120.400 -0.018 0.000 2.352 59 D HA 0.311 4.951 4.640 0.000 0.000 0.236 59 D C 0.963 177.223 176.300 -0.066 0.000 1.148 59 D CA 0.746 54.724 54.000 -0.037 0.000 0.844 59 D CB -0.178 40.610 40.800 -0.021 0.000 0.933 59 D HN 0.837 nan 8.370 nan 0.000 0.507 60 G N 0.673 109.418 108.800 -0.092 0.000 2.683 60 G HA2 -0.147 3.813 3.960 0.000 0.000 0.234 60 G HA3 -0.147 3.813 3.960 0.000 0.000 0.234 60 G C -0.541 174.264 174.900 -0.158 0.000 1.135 60 G CA -0.695 44.337 45.100 -0.114 0.000 0.975 60 G HN 0.221 nan 8.290 nan 0.000 0.511 61 K N 0.101 120.373 120.400 -0.214 0.000 2.426 61 K HA 0.581 4.901 4.320 0.000 0.000 0.251 61 K C -2.087 174.344 176.600 -0.281 0.000 0.941 61 K CA -2.135 53.892 56.287 -0.433 0.000 0.808 61 K CB 3.030 34.990 32.500 -0.900 0.000 1.265 61 K HN 0.039 nan 8.250 nan 0.000 0.432 62 P HA 0.017 nan 4.420 nan 0.000 0.255 62 P C -0.792 176.646 177.300 0.230 0.000 1.301 62 P CA 0.346 63.444 63.100 -0.003 0.000 0.817 62 P CB -0.045 31.494 31.700 -0.269 0.000 1.259 63 Y N -3.625 116.801 120.300 0.210 0.000 2.677 63 Y HA 0.711 5.261 4.550 0.000 0.000 0.334 63 Y C -1.197 174.655 175.900 -0.080 0.000 1.154 63 Y CA -1.973 56.169 58.100 0.071 0.000 1.070 63 Y CB 0.517 38.977 38.460 0.000 0.000 1.294 63 Y HN -0.370 nan 8.280 nan 0.000 0.475 64 V N 1.981 121.934 119.914 0.066 0.000 2.628 64 V HA 0.647 4.767 4.120 0.000 0.000 0.306 64 V C -0.842 175.327 176.094 0.126 0.000 1.045 64 V CA -0.877 61.373 62.300 -0.084 0.000 0.905 64 V CB 2.012 33.611 31.823 -0.374 0.000 0.997 64 V HN 0.735 nan 8.190 nan 0.000 0.436 65 V N 3.578 123.564 119.914 0.120 0.000 2.472 65 V HA 0.410 4.530 4.120 0.000 0.000 0.290 65 V C 0.458 176.585 176.094 0.055 0.000 1.037 65 V CA -0.607 61.753 62.300 0.100 0.000 0.908 65 V CB 1.892 33.780 31.823 0.109 0.000 0.985 65 V HN 1.015 nan 8.190 nan 0.000 0.454 66 T N 3.215 117.794 114.554 0.042 0.000 2.853 66 T HA 0.222 4.572 4.350 0.000 0.000 0.298 66 T C 0.224 174.863 174.700 -0.102 0.000 0.978 66 T CA -0.693 61.392 62.100 -0.024 0.000 1.152 66 T CB 0.158 68.972 68.868 -0.090 0.000 0.914 66 T HN 0.548 nan 8.240 nan 0.000 0.539 67 R N 3.022 123.469 120.500 -0.089 0.000 2.442 67 R HA 0.373 4.713 4.340 0.000 0.000 0.291 67 R C 1.266 177.503 176.300 -0.105 0.000 1.069 67 R CA 0.025 56.087 56.100 -0.064 0.000 1.022 67 R CB 0.111 30.399 30.300 -0.019 0.000 0.976 67 R HN 0.887 nan 8.270 nan 0.000 0.443 68 A N 3.049 125.840 122.820 -0.048 0.000 2.072 68 A HA -0.061 4.259 4.320 0.000 0.000 0.216 68 A C 0.771 178.378 177.584 0.038 0.000 1.156 68 A CA 0.673 52.708 52.037 -0.003 0.000 0.701 68 A CB -0.147 18.858 19.000 0.009 0.000 0.816 68 A HN 0.838 nan 8.150 nan 0.000 0.458 69 D N 0.246 120.659 120.400 0.021 0.000 2.425 69 D HA 0.079 4.719 4.640 0.000 0.000 0.274 69 D C -0.551 175.765 176.300 0.026 0.000 1.242 69 D CA 0.277 54.291 54.000 0.024 0.000 1.060 69 D CB 0.063 40.872 40.800 0.016 0.000 1.112 69 D HN 0.205 nan 8.370 nan 0.000 0.561 70 D N -1.891 118.519 120.400 0.017 0.000 2.395 70 D HA 0.060 4.700 4.640 0.000 0.000 0.226 70 D C -0.243 176.063 176.300 0.011 0.000 1.146 70 D CA -0.330 53.678 54.000 0.012 0.000 0.830 70 D CB -0.295 40.507 40.800 0.003 0.000 0.958 70 D HN 0.048 nan 8.370 nan 0.000 0.501 71 T N 0.382 114.945 114.554 0.016 0.000 2.771 71 T HA 0.318 4.668 4.350 0.000 0.000 0.291 71 T C 0.960 175.679 174.700 0.031 0.000 0.954 71 T CA -0.569 61.544 62.100 0.021 0.000 1.045 71 T CB 1.544 70.424 68.868 0.020 0.000 0.917 71 T HN 0.041 nan 8.240 nan 0.000 0.484 72 R N 1.521 122.052 120.500 0.053 0.000 2.334 72 R HA 0.245 4.585 4.340 0.000 0.000 0.212 72 R C 0.174 176.561 176.300 0.145 0.000 0.897 72 R CA -0.355 55.796 56.100 0.085 0.000 1.056 72 R CB 0.215 30.555 30.300 0.068 0.000 1.046 72 R HN 0.319 nan 8.270 nan 0.000 0.513 73 L N 1.552 122.839 121.223 0.108 0.000 2.315 73 L HA 0.106 4.446 4.340 0.000 0.000 0.283 73 L C 0.538 177.381 176.870 -0.044 0.000 1.089 73 L CA 0.148 54.973 54.840 -0.025 0.000 0.833 73 L CB 0.768 42.802 42.059 -0.043 0.000 1.170 73 L HN -0.023 nan 8.230 nan 0.000 0.442 74 L N 5.129 126.305 121.223 -0.080 0.000 2.202 74 L HA 0.493 4.833 4.340 0.000 0.000 0.205 74 L C 0.724 177.585 176.870 -0.015 0.000 1.083 74 L CA 1.101 55.923 54.840 -0.030 0.000 0.790 74 L CB -0.704 41.344 42.059 -0.018 0.000 0.942 74 L HN 0.804 nan 8.230 nan 0.000 0.452 75 A N -0.982 121.824 122.820 -0.023 0.000 2.608 75 A HA 0.613 4.933 4.320 0.000 0.000 0.292 75 A C -1.095 176.522 177.584 0.054 0.000 1.066 75 A CA -0.656 51.455 52.037 0.123 0.000 0.676 75 A CB 1.373 20.546 19.000 0.288 0.000 1.277 75 A HN -0.073 nan 8.150 nan 0.000 0.413 76 K N 0.802 121.271 120.400 0.115 0.000 2.535 76 K HA 0.715 5.035 4.320 0.000 0.000 0.251 76 K C -1.899 174.725 176.600 0.040 0.000 0.942 76 K CA -0.513 55.756 56.287 -0.029 0.000 0.798 76 K CB 1.422 33.861 32.500 -0.101 0.000 1.267 76 K HN 1.271 nan 8.250 nan 0.000 0.434 77 F N -0.488 119.438 119.950 -0.041 0.000 2.668 77 F HA 0.458 4.985 4.527 0.000 0.000 0.309 77 F C -1.128 174.790 175.800 0.196 0.000 1.117 77 F CA -1.197 56.736 58.000 -0.112 0.000 0.951 77 F CB 0.843 39.509 39.000 -0.557 0.000 1.323 77 F HN 0.258 nan 8.300 nan 0.000 0.451 78 D N 1.611 122.256 120.400 0.408 0.000 2.389 78 D HA 0.241 4.881 4.640 0.000 0.000 0.247 78 D C -0.121 176.333 176.300 0.257 0.000 1.128 78 D CA -0.090 54.068 54.000 0.263 0.000 0.884 78 D CB 1.974 42.902 40.800 0.212 0.000 1.194 78 D HN 0.453 nan 8.370 nan 0.000 0.441 79 V N 2.514 122.503 119.914 0.126 0.000 2.287 79 V HA 0.193 4.313 4.120 0.000 0.000 0.246 79 V C 0.421 176.603 176.094 0.147 0.000 1.165 79 V CA 0.310 62.721 62.300 0.184 0.000 1.088 79 V CB -0.444 31.497 31.823 0.198 0.000 1.242 79 V HN 0.490 nan 8.190 nan 0.000 0.497 80 S N 4.286 120.076 115.700 0.152 0.000 2.543 80 S HA 0.441 4.912 4.470 0.000 0.000 0.271 80 S C 0.235 174.867 174.600 0.053 0.000 1.148 80 S CA -0.699 57.564 58.200 0.105 0.000 0.914 80 S CB 1.634 64.901 63.200 0.111 0.000 1.096 80 S HN 0.265 nan 8.310 nan 0.000 0.471 81 L N 3.198 124.414 121.223 -0.012 0.000 2.456 81 L HA 0.177 4.517 4.340 0.000 0.000 0.224 81 L C 2.139 179.002 176.870 -0.011 0.000 1.148 81 L CA 1.780 56.593 54.840 -0.044 0.000 0.825 81 L CB -1.494 40.520 42.059 -0.075 0.000 0.937 81 L HN 0.856 nan 8.230 nan 0.000 0.450 82 A N -1.008 121.826 122.820 0.024 0.000 2.423 82 A HA 0.503 4.823 4.320 0.000 0.000 0.246 82 A C 1.213 178.822 177.584 0.042 0.000 1.278 82 A CA 0.166 52.216 52.037 0.022 0.000 0.903 82 A CB -0.281 18.740 19.000 0.035 0.000 0.997 82 A HN 0.212 nan 8.150 nan 0.000 0.510 83 A N 0.225 123.086 122.820 0.068 0.000 2.445 83 A HA 0.332 4.652 4.320 0.000 0.000 0.242 83 A C 1.373 178.998 177.584 0.068 0.000 1.075 83 A CA 0.278 52.387 52.037 0.121 0.000 0.777 83 A CB 0.243 19.363 19.000 0.199 0.000 1.013 83 A HN 0.450 nan 8.150 nan 0.000 0.493 84 K N 0.516 120.965 120.400 0.083 0.000 2.063 84 K HA -0.205 4.115 4.320 0.000 0.000 0.208 84 K C 1.343 177.825 176.600 -0.198 0.000 1.048 84 K CA 2.014 58.260 56.287 -0.069 0.000 0.928 84 K CB -0.307 32.120 32.500 -0.121 0.000 0.713 84 K HN 0.913 nan 8.250 nan 0.000 0.442 85 H N -0.743 118.210 119.070 -0.194 0.000 2.491 85 H HA -0.049 4.507 4.556 0.000 0.000 0.290 85 H C 1.616 176.689 175.328 -0.426 0.000 1.050 85 H CA 0.949 56.740 56.048 -0.429 0.000 1.309 85 H CB 0.201 29.578 29.762 -0.642 0.000 1.392 85 H HN 0.270 nan 8.280 nan 0.000 0.554 86 M N 0.611 120.119 119.600 -0.154 0.000 2.441 86 M HA 0.004 4.484 4.480 0.000 0.000 0.244 86 M C 2.214 178.446 176.300 -0.112 0.000 1.122 86 M CA 0.290 55.502 55.300 -0.147 0.000 1.041 86 M CB -0.281 32.264 32.600 -0.090 0.000 1.438 86 M HN 0.149 nan 8.290 nan 0.000 0.484 87 S N 1.038 116.674 115.700 -0.108 0.000 2.462 87 S HA -0.119 4.351 4.470 0.000 0.000 0.243 87 S C 1.195 175.750 174.600 -0.074 0.000 1.003 87 S CA 1.273 59.421 58.200 -0.086 0.000 0.970 87 S CB -0.397 62.751 63.200 -0.085 0.000 0.762 87 S HN 0.436 nan 8.310 nan 0.000 0.510 88 N N 1.451 120.103 118.700 -0.078 0.000 2.187 88 N HA 0.135 4.875 4.740 0.000 0.000 0.212 88 N C 0.115 175.616 175.510 -0.015 0.000 1.152 88 N CA 0.636 53.662 53.050 -0.041 0.000 0.872 88 N CB 0.813 39.277 38.487 -0.038 0.000 1.025 88 N HN 0.732 nan 8.380 nan 0.000 0.514 89 T N -2.714 111.818 114.554 -0.037 0.000 2.904 89 T HA 0.100 4.450 4.350 0.000 0.000 0.290 89 T C 1.162 175.878 174.700 0.027 0.000 1.018 89 T CA -0.554 61.534 62.100 -0.019 0.000 1.075 89 T CB 1.193 70.020 68.868 -0.068 0.000 0.986 89 T HN 0.177 nan 8.240 nan 0.000 0.523 90 Y N 1.554 121.804 120.300 -0.083 0.000 2.293 90 Y HA -0.012 4.538 4.550 0.000 0.000 0.291 90 Y C 2.030 177.899 175.900 -0.052 0.000 1.137 90 Y CA 0.960 59.023 58.100 -0.061 0.000 1.202 90 Y CB -0.161 38.247 38.460 -0.086 0.000 0.990 90 Y HN 0.611 nan 8.280 nan 0.000 0.537 91 L N -0.252 120.939 121.223 -0.053 0.000 2.012 91 L HA -0.235 4.105 4.340 0.000 0.000 0.210 91 L C 2.400 179.185 176.870 -0.143 0.000 1.073 91 L CA 2.250 57.000 54.840 -0.150 0.000 0.748 91 L CB -0.968 40.975 42.059 -0.193 0.000 0.891 91 L HN 0.147 nan 8.230 nan 0.000 0.431 92 S N -0.654 114.977 115.700 -0.114 0.000 2.428 92 S HA -0.038 4.432 4.470 0.000 0.000 0.230 92 S C 1.866 176.401 174.600 -0.108 0.000 1.014 92 S CA 0.768 58.912 58.200 -0.093 0.000 0.957 92 S CB -0.621 62.530 63.200 -0.082 0.000 0.784 92 S HN 0.683 nan 8.310 nan 0.000 0.499 93 G N 1.717 110.439 108.800 -0.130 0.000 2.408 93 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 93 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 93 G C 1.286 176.132 174.900 -0.090 0.000 1.150 93 G CA 0.567 45.597 45.100 -0.117 0.000 0.776 93 G HN 0.503 nan 8.290 nan 0.000 0.542 94 I N 1.136 121.614 120.570 -0.153 0.000 2.277 94 I HA -0.010 4.160 4.170 0.000 0.000 0.243 94 I C 3.237 179.480 176.117 0.210 0.000 1.094 94 I CA 0.763 62.090 61.300 0.045 0.000 1.393 94 I CB -0.239 37.727 38.000 -0.057 0.000 1.078 94 I HN 0.198 nan 8.210 nan 0.000 0.417 95 A N 1.330 124.215 122.820 0.110 0.000 2.032 95 A HA -0.276 4.044 4.320 0.000 0.000 0.221 95 A C 2.312 179.945 177.584 0.082 0.000 1.165 95 A CA 1.955 54.094 52.037 0.171 0.000 0.645 95 A CB -0.869 18.189 19.000 0.097 0.000 0.807 95 A HN 0.688 nan 8.150 nan 0.000 0.453 96 Q N -2.040 117.679 119.800 -0.136 0.000 2.364 96 Q HA -0.160 4.180 4.340 0.000 0.000 0.209 96 Q C 0.677 176.398 176.000 -0.466 0.000 0.977 96 Q CA 1.457 57.059 55.803 -0.335 0.000 0.885 96 Q CB -0.460 27.963 28.738 -0.525 0.000 0.941 96 Q HN 0.700 nan 8.270 nan 0.000 0.464 97 Y N -0.398 119.859 120.300 -0.071 0.000 2.532 97 Y HA 0.294 4.844 4.550 0.000 0.000 0.283 97 Y C -0.585 174.921 175.900 -0.658 0.000 1.181 97 Y CA -0.408 57.498 58.100 -0.324 0.000 1.256 97 Y CB 0.198 38.426 38.460 -0.386 0.000 1.112 97 Y HN 0.043 nan 8.280 nan 0.000 0.521 98 Y N -2.397 117.947 120.300 0.074 0.000 2.524 98 Y HA 0.286 4.836 4.550 0.000 0.000 0.347 98 Y C 1.145 177.064 175.900 0.031 0.000 1.005 98 Y CA -1.059 57.074 58.100 0.056 0.000 1.025 98 Y CB 1.703 40.202 38.460 0.066 0.000 1.275 98 Y HN -0.294 nan 8.280 nan 0.000 0.460 99 T N 0.446 115.092 114.554 0.154 0.000 3.009 99 T HA 0.086 4.436 4.350 0.000 0.000 0.258 99 T C -0.013 174.786 174.700 0.166 0.000 1.063 99 T CA 1.134 63.279 62.100 0.074 0.000 1.139 99 T CB 0.017 68.882 68.868 -0.006 0.000 0.890 99 T HN 0.552 nan 8.240 nan 0.000 0.471 100 Q N -0.453 119.458 119.800 0.185 0.000 2.421 100 Q HA 0.586 4.926 4.340 0.000 0.000 0.280 100 Q C -1.609 174.526 176.000 0.225 0.000 1.085 100 Q CA -1.100 54.836 55.803 0.221 0.000 0.807 100 Q CB 2.671 31.450 28.738 0.069 0.000 1.405 100 Q HN 0.468 nan 8.270 nan 0.000 0.419 101 Y N -1.811 118.568 120.300 0.131 0.000 2.677 101 Y HA 0.889 5.439 4.550 0.000 0.000 0.334 101 Y C -1.080 174.768 175.900 -0.085 0.000 1.154 101 Y CA -0.950 57.115 58.100 -0.057 0.000 1.070 101 Y CB 1.987 40.370 38.460 -0.127 0.000 1.294 101 Y HN 0.599 nan 8.280 nan 0.000 0.475 102 S N 0.505 115.878 115.700 -0.545 0.000 2.578 102 S HA 0.726 5.196 4.470 0.000 0.000 0.272 102 S C -0.577 173.700 174.600 -0.538 0.000 1.145 102 S CA 0.238 57.835 58.200 -1.005 0.000 0.835 102 S CB 0.900 63.407 63.200 -1.155 0.000 1.104 102 S HN 2.473 nan 8.310 nan 0.000 0.458 103 G N 1.474 109.991 108.800 -0.471 0.000 2.483 103 G HA2 0.042 4.002 3.960 0.000 0.000 0.521 103 G HA3 0.042 4.002 3.960 0.000 0.000 0.521 103 G C -0.639 174.426 174.900 0.275 0.000 1.278 103 G CA -0.285 44.792 45.100 -0.038 0.000 0.965 103 G HN 1.144 nan 8.290 nan 0.000 0.504 104 T N 0.617 115.306 114.554 0.225 0.000 2.856 104 T HA 0.594 4.944 4.350 0.000 0.000 0.292 104 T C 0.532 175.318 174.700 0.144 0.000 0.980 104 T CA 0.227 62.417 62.100 0.150 0.000 1.091 104 T CB 0.794 69.677 68.868 0.025 0.000 0.936 104 T HN 0.565 nan 8.240 nan 0.000 0.503 105 I N 3.669 124.260 120.570 0.035 0.000 2.406 105 I HA 0.337 4.507 4.170 0.000 0.000 0.290 105 I C -0.273 175.778 176.117 -0.110 0.000 0.999 105 I CA -1.003 60.238 61.300 -0.099 0.000 1.124 105 I CB 1.577 39.534 38.000 -0.071 0.000 1.289 105 I HN 0.455 nan 8.210 nan 0.000 0.441 106 N N 6.018 124.622 118.700 -0.160 0.000 2.430 106 N HA 0.533 5.273 4.740 0.000 0.000 0.292 106 N C -1.053 174.301 175.510 -0.261 0.000 1.051 106 N CA -0.538 52.375 53.050 -0.229 0.000 0.917 106 N CB 1.987 40.296 38.487 -0.297 0.000 1.164 106 N HN 0.259 nan 8.380 nan 0.000 0.484 107 L N 2.320 123.383 121.223 -0.266 0.000 2.317 107 L HA 0.399 4.740 4.340 0.000 0.000 0.281 107 L C -0.458 176.059 176.870 -0.588 0.000 1.024 107 L CA -0.557 54.110 54.840 -0.288 0.000 0.810 107 L CB 0.812 42.854 42.059 -0.030 0.000 1.240 107 L HN 0.541 nan 8.230 nan 0.000 0.427 108 H N 3.182 121.991 119.070 -0.435 0.000 2.529 108 H HA 0.588 5.144 4.556 0.000 0.000 0.348 108 H C -1.290 173.775 175.328 -0.439 0.000 1.079 108 H CA -0.234 55.625 56.048 -0.315 0.000 1.198 108 H CB 1.309 30.962 29.762 -0.182 0.000 1.521 108 H HN 0.284 nan 8.280 nan 0.000 0.514 109 F N 2.500 122.559 119.950 0.181 0.000 2.460 109 F HA 0.354 4.881 4.527 0.000 0.000 0.341 109 F C -0.154 175.799 175.800 0.255 0.000 1.130 109 F CA -0.623 57.513 58.000 0.227 0.000 0.962 109 F CB 1.357 40.510 39.000 0.254 0.000 1.171 109 F HN 0.290 nan 8.300 nan 0.000 0.436 110 M N 4.939 124.775 119.600 0.394 0.000 2.072 110 M HA 0.401 4.881 4.480 0.000 0.000 0.331 110 M C -1.213 175.299 176.300 0.354 0.000 1.004 110 M CA -0.866 54.638 55.300 0.341 0.000 0.952 110 M CB 0.844 33.593 32.600 0.249 0.000 1.511 110 M HN 0.533 nan 8.290 nan 0.000 0.422 111 F N 3.317 123.411 119.950 0.239 0.000 2.484 111 F HA 0.241 4.768 4.527 0.000 0.000 0.360 111 F C 0.732 176.609 175.800 0.127 0.000 1.101 111 F CA 0.861 58.980 58.000 0.197 0.000 1.251 111 F CB 1.085 40.242 39.000 0.262 0.000 1.132 111 F HN 0.585 nan 8.300 nan 0.000 0.570 112 T N 4.404 118.584 114.554 -0.622 0.000 3.044 112 T HA 0.235 4.585 4.350 0.000 0.000 0.260 112 T C 0.801 175.102 174.700 -0.666 0.000 1.019 112 T CA 0.311 62.111 62.100 -0.499 0.000 0.921 112 T CB -0.405 68.265 68.868 -0.330 0.000 1.053 112 T HN 0.778 nan 8.240 nan 0.000 0.533 113 G N 1.896 109.888 108.800 -1.345 0.000 2.667 113 G HA2 0.364 4.324 3.960 0.000 0.000 0.250 113 G HA3 0.364 4.324 3.960 0.000 0.000 0.250 113 G C 0.355 175.111 174.900 -0.239 0.000 1.212 113 G CA -0.382 44.290 45.100 -0.713 0.000 0.874 113 G HN 0.433 nan 8.290 nan 0.000 0.561 114 S N -0.641 115.017 115.700 -0.070 0.000 2.596 114 S HA 0.137 4.607 4.470 0.000 0.000 0.260 114 S C 1.546 176.194 174.600 0.080 0.000 1.336 114 S CA 0.294 58.496 58.200 0.002 0.000 0.993 114 S CB 0.847 64.052 63.200 0.008 0.000 0.923 114 S HN 0.552 nan 8.310 nan 0.000 0.567 115 T N 1.279 115.874 114.554 0.068 0.000 2.803 115 T HA -0.120 4.230 4.350 0.000 0.000 0.269 115 T C 1.140 175.895 174.700 0.091 0.000 1.052 115 T CA 1.657 63.809 62.100 0.087 0.000 1.136 115 T CB -0.622 68.280 68.868 0.058 0.000 0.864 115 T HN 0.890 nan 8.240 nan 0.000 0.467 116 D N 0.728 121.173 120.400 0.075 0.000 2.325 116 D HA 0.074 4.714 4.640 0.000 0.000 0.225 116 D C -0.100 176.252 176.300 0.086 0.000 1.096 116 D CA -0.091 53.947 54.000 0.064 0.000 0.844 116 D CB -0.047 40.777 40.800 0.041 0.000 0.925 116 D HN 0.105 nan 8.370 nan 0.000 0.513 117 S N 0.002 115.790 115.700 0.147 0.000 2.437 117 S HA 0.434 4.904 4.470 0.000 0.000 0.305 117 S C -0.202 174.534 174.600 0.226 0.000 1.109 117 S CA -0.770 57.558 58.200 0.213 0.000 1.099 117 S CB 1.870 65.246 63.200 0.294 0.000 1.004 117 S HN 0.077 nan 8.310 nan 0.000 0.475 118 K N 1.462 121.912 120.400 0.082 0.000 2.385 118 K HA 0.886 5.206 4.320 0.000 0.000 0.248 118 K C -0.879 175.596 176.600 -0.208 0.000 0.955 118 K CA -0.820 55.414 56.287 -0.088 0.000 0.816 118 K CB 2.207 34.658 32.500 -0.081 0.000 1.250 118 K HN 0.645 nan 8.250 nan 0.000 0.434 119 A N 1.521 124.082 122.820 -0.433 0.000 2.610 119 A HA 0.687 5.007 4.320 0.000 0.000 0.291 119 A C -1.780 175.349 177.584 -0.759 0.000 1.086 119 A CA -0.736 50.944 52.037 -0.596 0.000 0.677 119 A CB 1.806 20.332 19.000 -0.791 0.000 1.278 119 A HN 0.710 nan 8.150 nan 0.000 0.414 120 R N 0.679 120.655 120.500 -0.873 0.000 2.502 120 R HA 0.660 5.000 4.340 0.000 0.000 0.300 120 R C -1.893 173.795 176.300 -1.021 0.000 0.984 120 R CA -0.291 55.327 56.100 -0.803 0.000 0.882 120 R CB 0.884 30.902 30.300 -0.470 0.000 1.180 120 R HN 0.719 nan 8.270 nan 0.000 0.444 121 Y N 2.890 122.594 120.300 -0.992 0.000 2.631 121 Y HA 0.600 5.150 4.550 0.000 0.000 0.328 121 Y C 0.179 175.499 175.900 -0.967 0.000 1.118 121 Y CA -1.043 56.393 58.100 -1.106 0.000 1.206 121 Y CB 1.889 39.314 38.460 -1.724 0.000 1.337 121 Y HN 0.426 nan 8.280 nan 0.000 0.515 122 M N 1.642 120.997 119.600 -0.409 0.000 2.365 122 M HA 0.631 5.111 4.480 0.000 0.000 0.287 122 M C -2.509 173.829 176.300 0.063 0.000 1.154 122 M CA -0.701 54.539 55.300 -0.101 0.000 0.941 122 M CB 1.956 34.522 32.600 -0.056 0.000 1.704 122 M HN 0.529 nan 8.290 nan 0.000 0.479 123 V N 4.112 124.083 119.914 0.094 0.000 2.656 123 V HA 1.022 5.142 4.120 0.000 0.000 0.307 123 V C -1.385 174.671 176.094 -0.063 0.000 1.051 123 V CA 0.003 62.289 62.300 -0.023 0.000 0.893 123 V CB 1.734 33.455 31.823 -0.170 0.000 0.999 123 V HN 1.051 nan 8.190 nan 0.000 0.426 124 A N 5.319 128.186 122.820 0.079 0.000 2.449 124 A HA 0.745 5.065 4.320 0.000 0.000 0.302 124 A C -1.825 175.921 177.584 0.270 0.000 1.048 124 A CA -0.571 51.584 52.037 0.197 0.000 0.708 124 A CB 1.591 20.730 19.000 0.233 0.000 1.274 124 A HN 1.318 nan 8.150 nan 0.000 0.410 125 Y N 2.590 123.044 120.300 0.257 0.000 2.385 125 Y HA 0.613 5.163 4.550 0.000 0.000 0.341 125 Y C -1.010 175.014 175.900 0.206 0.000 0.965 125 Y CA -1.307 56.938 58.100 0.242 0.000 1.180 125 Y CB 0.552 39.184 38.460 0.287 0.000 1.139 125 Y HN 0.440 nan 8.280 nan 0.000 0.502 126 I N 10.371 130.753 120.570 -0.313 0.000 2.291 126 I HA 0.298 4.468 4.170 0.000 0.000 0.290 126 I C -2.045 173.743 176.117 -0.549 0.000 1.050 126 I CA -2.367 58.799 61.300 -0.224 0.000 1.245 126 I CB 0.650 38.752 38.000 0.171 0.000 1.405 126 I HN 0.495 nan 8.210 nan 0.000 0.478 127 P HA 0.244 nan 4.420 nan 0.000 0.274 127 P C -2.636 174.541 177.300 -0.205 0.000 1.256 127 P CA -1.514 61.298 63.100 -0.479 0.000 0.795 127 P CB -0.223 31.352 31.700 -0.208 0.000 1.038 128 P HA 0.105 nan 4.420 nan 0.000 0.269 128 P C 0.707 177.980 177.300 -0.045 0.000 1.215 128 P CA 0.648 63.639 63.100 -0.180 0.000 0.780 128 P CB 0.110 31.699 31.700 -0.184 0.000 0.898 129 G N -0.380 108.429 108.800 0.016 0.000 2.318 129 G HA2 -0.099 3.861 3.960 0.000 0.000 0.172 129 G HA3 -0.099 3.861 3.960 0.000 0.000 0.172 129 G C -0.521 174.429 174.900 0.083 0.000 1.002 129 G CA -0.120 45.004 45.100 0.040 0.000 0.697 129 G HN 0.639 nan 8.290 nan 0.000 0.483 130 V N 0.612 120.622 119.914 0.161 0.000 2.769 130 V HA 0.555 4.675 4.120 0.000 0.000 0.312 130 V C 1.268 177.496 176.094 0.224 0.000 1.061 130 V CA -0.116 62.277 62.300 0.156 0.000 0.931 130 V CB 1.824 33.733 31.823 0.144 0.000 1.010 130 V HN 0.341 nan 8.190 nan 0.000 0.433 131 E N 1.468 121.741 120.200 0.122 0.000 2.072 131 E HA -0.016 4.334 4.350 0.000 0.000 0.190 131 E C 0.267 176.901 176.600 0.057 0.000 0.982 131 E CA 1.364 57.835 56.400 0.118 0.000 0.803 131 E CB 0.187 29.923 29.700 0.060 0.000 0.755 131 E HN 0.838 nan 8.360 nan 0.000 0.453 132 T N -0.905 113.582 114.554 -0.110 0.000 2.909 132 T HA 0.452 4.802 4.350 0.000 0.000 0.299 132 T C -2.924 171.468 174.700 -0.512 0.000 1.073 132 T CA -2.244 59.642 62.100 -0.356 0.000 0.999 132 T CB 1.999 70.741 68.868 -0.209 0.000 1.098 132 T HN -0.289 nan 8.240 nan 0.000 0.477 133 P HA 0.329 nan 4.420 nan 0.000 0.271 133 P C -2.378 174.765 177.300 -0.262 0.000 1.218 133 P CA -1.120 61.615 63.100 -0.607 0.000 0.780 133 P CB -0.276 30.953 31.700 -0.786 0.000 0.901 134 P HA 0.115 nan 4.420 nan 0.000 0.275 134 P C -0.645 176.698 177.300 0.073 0.000 1.227 134 P CA -0.071 63.018 63.100 -0.017 0.000 0.781 134 P CB 0.653 32.358 31.700 0.010 0.000 0.906 135 D N -0.639 119.797 120.400 0.060 0.000 2.427 135 D HA 0.143 4.783 4.640 0.000 0.000 0.224 135 D C -0.146 176.263 176.300 0.180 0.000 1.157 135 D CA -0.178 53.906 54.000 0.139 0.000 0.828 135 D CB -0.081 40.745 40.800 0.042 0.000 0.974 135 D HN 0.116 nan 8.370 nan 0.000 0.498 136 T N 0.349 114.939 114.554 0.059 0.000 2.881 136 T HA 0.287 4.637 4.350 0.000 0.000 0.290 136 T C -2.158 172.224 174.700 -0.530 0.000 1.000 136 T CA -1.734 60.273 62.100 -0.154 0.000 0.978 136 T CB 2.290 71.097 68.868 -0.102 0.000 0.997 136 T HN -0.325 nan 8.240 nan 0.000 0.443 137 P HA -0.047 nan 4.420 nan 0.000 0.218 137 P C 1.013 177.987 177.300 -0.544 0.000 1.148 137 P CA 0.922 63.479 63.100 -0.905 0.000 0.822 137 P CB 0.362 31.702 31.700 -0.600 0.000 0.784 138 E N -0.200 119.789 120.200 -0.350 0.000 2.077 138 E HA -0.189 4.161 4.350 0.000 0.000 0.193 138 E C 1.877 178.367 176.600 -0.183 0.000 0.989 138 E CA 1.258 57.515 56.400 -0.238 0.000 0.800 138 E CB -0.593 29.023 29.700 -0.140 0.000 0.746 138 E HN 0.434 nan 8.360 nan 0.000 0.452 139 E N -0.042 120.075 120.200 -0.139 0.000 2.112 139 E HA -0.008 4.342 4.350 0.000 0.000 0.190 139 E C 1.892 178.480 176.600 -0.019 0.000 0.979 139 E CA 0.783 57.178 56.400 -0.007 0.000 0.814 139 E CB -0.045 29.643 29.700 -0.019 0.000 0.762 139 E HN 0.244 nan 8.360 nan 0.000 0.460 140 A N 1.290 124.003 122.820 -0.178 0.000 2.168 140 A HA 0.101 4.421 4.320 0.000 0.000 0.215 140 A C 2.275 179.712 177.584 -0.245 0.000 1.152 140 A CA 1.007 52.954 52.037 -0.150 0.000 0.716 140 A CB -0.352 18.547 19.000 -0.167 0.000 0.794 140 A HN 0.255 nan 8.150 nan 0.000 0.465 141 A N -0.528 122.028 122.820 -0.440 0.000 1.978 141 A HA -0.202 4.119 4.320 0.000 0.000 0.220 141 A C 1.808 179.233 177.584 -0.265 0.000 1.170 141 A CA 1.446 53.133 52.037 -0.582 0.000 0.636 141 A CB -0.886 17.764 19.000 -0.583 0.000 0.810 141 A HN 0.677 nan 8.150 nan 0.000 0.448 142 H N -1.327 117.755 119.070 0.021 0.000 2.559 142 H HA 0.028 4.584 4.556 0.000 0.000 0.273 142 H C 0.787 176.183 175.328 0.113 0.000 1.000 142 H CA 0.503 56.593 56.048 0.071 0.000 1.195 142 H CB -0.461 29.317 29.762 0.027 0.000 1.368 142 H HN 0.465 nan 8.280 nan 0.000 0.592 143 C N 0.584 120.006 119.300 0.204 0.000 2.365 143 C HA 0.341 4.801 4.460 0.000 0.000 0.374 143 C C 1.340 176.508 174.990 0.297 0.000 1.318 143 C CA -0.829 58.315 59.018 0.211 0.000 2.239 143 C CB 0.927 28.765 27.740 0.165 0.000 2.144 143 C HN 0.206 nan 8.230 nan 0.000 0.581 144 I N 3.145 123.887 120.570 0.287 0.000 2.517 144 I HA 0.206 4.376 4.170 0.000 0.000 0.285 144 I C 0.525 176.886 176.117 0.406 0.000 1.106 144 I CA 1.062 62.545 61.300 0.305 0.000 1.402 144 I CB -0.178 38.036 38.000 0.357 0.000 1.399 144 I HN 0.778 nan 8.210 nan 0.000 0.535 145 H N 4.891 124.110 119.070 0.248 0.000 2.990 145 H HA 0.851 5.407 4.556 0.000 0.000 0.336 145 H C -1.915 173.515 175.328 0.171 0.000 1.306 145 H CA -1.294 54.848 56.048 0.156 0.000 1.118 145 H CB 1.704 31.504 29.762 0.063 0.000 1.856 145 H HN 0.536 nan 8.280 nan 0.000 0.538 146 A N 1.196 124.129 122.820 0.189 0.000 2.486 146 A HA 0.487 4.807 4.320 0.000 0.000 0.300 146 A C -1.016 176.710 177.584 0.236 0.000 1.048 146 A CA -0.712 51.463 52.037 0.229 0.000 0.696 146 A CB 2.233 21.488 19.000 0.425 0.000 1.278 146 A HN 0.717 nan 8.150 nan 0.000 0.405 147 E N 0.602 120.910 120.200 0.180 0.000 2.212 147 E HA 0.620 4.970 4.350 0.000 0.000 0.268 147 E C -1.505 175.118 176.600 0.039 0.000 0.902 147 E CA -0.484 55.951 56.400 0.058 0.000 0.779 147 E CB 1.772 31.478 29.700 0.010 0.000 1.172 147 E HN 0.691 nan 8.360 nan 0.000 0.409 148 W N 2.667 123.737 121.300 -0.383 0.000 3.118 148 W HA 0.500 5.160 4.660 0.000 0.000 0.328 148 W C -1.525 174.854 176.519 -0.234 0.000 1.239 148 W CA -0.786 56.328 57.345 -0.386 0.000 1.176 148 W CB 0.526 29.516 29.460 -0.783 0.000 1.433 148 W HN 0.356 nan 8.180 nan 0.000 0.562 149 D N 0.022 120.372 120.400 -0.083 0.000 2.553 149 D HA 0.538 5.178 4.640 0.000 0.000 0.249 149 D C -0.808 175.472 176.300 -0.033 0.000 1.062 149 D CA -0.671 53.205 54.000 -0.206 0.000 1.085 149 D CB 1.322 42.013 40.800 -0.181 0.000 1.350 149 D HN 0.324 nan 8.370 nan 0.000 0.575 150 T N -1.172 113.289 114.554 -0.155 0.000 2.910 150 T HA 0.652 5.002 4.350 0.000 0.000 0.293 150 T C 0.194 174.902 174.700 0.013 0.000 1.015 150 T CA 0.574 62.612 62.100 -0.103 0.000 1.094 150 T CB 0.669 69.312 68.868 -0.375 0.000 0.968 150 T HN 0.674 nan 8.240 nan 0.000 0.521 151 G N 1.028 109.888 108.800 0.100 0.000 2.393 151 G HA2 0.282 4.242 3.960 0.000 0.000 0.264 151 G HA3 0.282 4.242 3.960 0.000 0.000 0.264 151 G C 0.184 175.165 174.900 0.134 0.000 1.221 151 G CA -0.416 44.745 45.100 0.102 0.000 0.912 151 G HN 0.646 nan 8.290 nan 0.000 0.483 152 L N 0.647 121.936 121.223 0.110 0.000 2.079 152 L HA 0.176 4.516 4.340 0.000 0.000 0.210 152 L C 1.000 177.945 176.870 0.126 0.000 1.081 152 L CA 1.396 56.300 54.840 0.107 0.000 0.752 152 L CB -0.567 41.541 42.059 0.083 0.000 0.896 152 L HN 0.480 nan 8.230 nan 0.000 0.433 153 N N -1.070 117.715 118.700 0.142 0.000 2.419 153 N HA 0.089 4.829 4.740 0.000 0.000 0.264 153 N C 0.902 176.540 175.510 0.213 0.000 1.031 153 N CA 0.428 53.572 53.050 0.157 0.000 0.951 153 N CB 1.015 39.591 38.487 0.149 0.000 1.101 153 N HN 0.204 nan 8.380 nan 0.000 0.488 154 S N 1.920 117.751 115.700 0.217 0.000 2.496 154 S HA -0.024 4.446 4.470 0.000 0.000 0.224 154 S C 0.635 175.427 174.600 0.319 0.000 0.996 154 S CA 0.445 58.818 58.200 0.288 0.000 0.927 154 S CB 0.261 63.603 63.200 0.238 0.000 0.774 154 S HN 0.501 nan 8.310 nan 0.000 0.524 155 K N 0.040 120.592 120.400 0.254 0.000 2.203 155 K HA 0.567 4.887 4.320 0.000 0.000 0.251 155 K C -1.870 174.870 176.600 0.234 0.000 0.944 155 K CA -1.046 55.390 56.287 0.249 0.000 0.829 155 K CB 1.221 33.825 32.500 0.175 0.000 1.125 155 K HN 0.189 nan 8.250 nan 0.000 0.430 156 F N 1.566 121.512 119.950 -0.007 0.000 2.569 156 F HA 0.422 4.949 4.527 0.000 0.000 0.312 156 F C -1.301 174.445 175.800 -0.089 0.000 1.109 156 F CA -0.267 57.590 58.000 -0.239 0.000 0.919 156 F CB 2.272 40.671 39.000 -1.002 0.000 1.211 156 F HN 0.396 nan 8.300 nan 0.000 0.446 157 T N 6.586 120.624 114.554 -0.859 0.000 2.841 157 T HA 0.532 4.882 4.350 0.000 0.000 0.283 157 T C -1.751 172.512 174.700 -0.729 0.000 1.000 157 T CA -0.368 61.361 62.100 -0.620 0.000 0.977 157 T CB 1.178 69.796 68.868 -0.416 0.000 0.979 157 T HN 0.486 nan 8.240 nan 0.000 0.446 158 F N 1.473 121.137 119.950 -0.477 0.000 2.565 158 F HA 0.593 5.120 4.527 0.000 0.000 0.313 158 F C -0.455 175.264 175.800 -0.136 0.000 1.091 158 F CA -0.583 57.282 58.000 -0.225 0.000 0.915 158 F CB 1.764 40.838 39.000 0.124 0.000 1.208 158 F HN 0.424 nan 8.300 nan 0.000 0.453 159 S N 6.042 121.255 115.700 -0.811 0.000 2.438 159 S HA 0.515 4.985 4.470 0.000 0.000 0.293 159 S C -0.278 173.915 174.600 -0.677 0.000 1.141 159 S CA -0.531 57.322 58.200 -0.578 0.000 1.080 159 S CB 0.567 63.516 63.200 -0.419 0.000 0.978 159 S HN 0.441 nan 8.310 nan 0.000 0.479 160 I N 6.584 126.990 120.570 -0.273 0.000 2.379 160 I HA 0.232 4.402 4.170 0.000 0.000 0.290 160 I C -1.838 174.135 176.117 -0.240 0.000 1.063 160 I CA -1.975 59.219 61.300 -0.176 0.000 1.351 160 I CB 0.739 38.733 38.000 -0.011 0.000 1.410 160 I HN 0.325 nan 8.210 nan 0.000 0.505 161 P HA 0.010 nan 4.420 nan 0.000 0.277 161 P C -1.244 175.931 177.300 -0.208 0.000 1.240 161 P CA -0.286 62.680 63.100 -0.223 0.000 0.798 161 P CB 0.773 32.358 31.700 -0.193 0.000 0.979 162 Y N 2.904 123.118 120.300 -0.142 0.000 2.477 162 Y HA 0.373 4.923 4.550 0.000 0.000 0.349 162 Y C -0.925 174.916 175.900 -0.099 0.000 0.977 162 Y CA -0.115 57.923 58.100 -0.104 0.000 1.214 162 Y CB 0.273 38.681 38.460 -0.086 0.000 1.124 162 Y HN 0.029 nan 8.280 nan 0.000 0.521 163 V N 6.156 125.774 119.914 -0.493 0.000 2.409 163 V HA 0.523 4.643 4.120 0.000 0.000 0.290 163 V C -0.520 175.319 176.094 -0.426 0.000 1.017 163 V CA -0.417 61.701 62.300 -0.304 0.000 0.841 163 V CB 1.151 32.951 31.823 -0.039 0.000 1.003 163 V HN 0.760 nan 8.190 nan 0.000 0.426 164 S N 2.758 118.188 115.700 -0.450 0.000 2.656 164 S HA 0.798 5.268 4.470 0.000 0.000 0.273 164 S C 0.900 175.406 174.600 -0.157 0.000 1.168 164 S CA 0.413 58.405 58.200 -0.346 0.000 0.817 164 S CB 2.027 64.895 63.200 -0.554 0.000 1.146 164 S HN 0.849 nan 8.310 nan 0.000 0.475 165 A N 1.275 124.029 122.820 -0.110 0.000 1.855 165 A HA 0.615 4.935 4.320 0.000 0.000 0.213 165 A C 1.194 178.755 177.584 -0.038 0.000 1.195 165 A CA 1.288 53.289 52.037 -0.061 0.000 0.610 165 A CB -1.224 17.743 19.000 -0.055 0.000 0.837 165 A HN 1.253 nan 8.150 nan 0.000 0.444 166 A N -0.499 122.298 122.820 -0.037 0.000 2.271 166 A HA 0.452 4.773 4.320 0.000 0.000 0.288 166 A C 0.344 177.950 177.584 0.036 0.000 1.094 166 A CA 0.036 52.069 52.037 -0.007 0.000 0.828 166 A CB 0.211 19.196 19.000 -0.025 0.000 1.091 166 A HN 0.241 nan 8.150 nan 0.000 0.493 167 D N -1.140 119.260 120.400 -0.001 0.000 2.269 167 D HA 0.073 4.713 4.640 0.000 0.000 0.208 167 D C -0.575 175.444 176.300 -0.468 0.000 0.963 167 D CA 1.719 55.625 54.000 -0.157 0.000 0.864 167 D CB -0.074 40.623 40.800 -0.170 0.000 0.936 167 D HN 0.490 nan 8.370 nan 0.000 0.505 168 Y N -1.014 119.230 120.300 -0.092 0.000 2.545 168 Y HA 0.607 5.157 4.550 0.000 0.000 0.348 168 Y C -0.232 175.585 175.900 -0.138 0.000 1.002 168 Y CA -1.343 56.640 58.100 -0.195 0.000 1.039 168 Y CB 1.974 40.340 38.460 -0.156 0.000 1.271 168 Y HN -0.261 nan 8.280 nan 0.000 0.467 169 A N 1.297 124.085 122.820 -0.054 0.000 2.413 169 A HA 0.658 4.978 4.320 0.000 0.000 0.307 169 A C -1.764 175.913 177.584 0.156 0.000 1.087 169 A CA -0.708 51.285 52.037 -0.073 0.000 0.750 169 A CB 0.694 19.646 19.000 -0.081 0.000 1.296 169 A HN 0.779 nan 8.150 nan 0.000 0.423 170 Y N 0.807 121.204 120.300 0.162 0.000 2.411 170 Y HA 0.132 4.682 4.550 0.000 0.000 0.333 170 Y C 2.094 178.172 175.900 0.297 0.000 1.186 170 Y CA 0.169 58.380 58.100 0.185 0.000 1.381 170 Y CB 1.187 39.718 38.460 0.118 0.000 1.273 170 Y HN 0.897 nan 8.280 nan 0.000 0.546 171 T N -0.551 114.260 114.554 0.427 0.000 2.937 171 T HA 0.120 4.470 4.350 0.000 0.000 0.260 171 T C 0.824 175.632 174.700 0.181 0.000 1.051 171 T CA 0.351 62.631 62.100 0.299 0.000 1.141 171 T CB -0.070 68.930 68.868 0.220 0.000 0.879 171 T HN 0.588 nan 8.240 nan 0.000 0.459 172 A N 0.953 123.859 122.820 0.142 0.000 2.271 172 A HA 0.691 5.011 4.320 0.000 0.000 0.288 172 A C 0.145 177.802 177.584 0.122 0.000 1.094 172 A CA -0.587 51.496 52.037 0.077 0.000 0.828 172 A CB 0.918 19.919 19.000 0.002 0.000 1.091 172 A HN 0.325 nan 8.150 nan 0.000 0.493 173 S N -0.412 115.340 115.700 0.086 0.000 2.473 173 S HA 0.442 4.912 4.470 0.000 0.000 0.307 173 S C -0.820 173.824 174.600 0.073 0.000 1.094 173 S CA -0.609 57.650 58.200 0.099 0.000 1.070 173 S CB 0.910 64.162 63.200 0.086 0.000 1.019 173 S HN 0.767 nan 8.310 nan 0.000 0.480 174 D N 1.892 122.344 120.400 0.087 0.000 2.304 174 D HA 0.252 4.892 4.640 0.000 0.000 0.247 174 D C 1.658 177.991 176.300 0.054 0.000 1.089 174 D CA -0.011 54.027 54.000 0.063 0.000 0.910 174 D CB 1.238 42.085 40.800 0.078 0.000 1.199 174 D HN 0.555 nan 8.370 nan 0.000 0.426 175 T N 0.644 115.222 114.554 0.040 0.000 2.849 175 T HA -0.144 4.206 4.350 0.000 0.000 0.270 175 T C 1.622 176.346 174.700 0.041 0.000 1.066 175 T CA 0.872 62.994 62.100 0.037 0.000 1.130 175 T CB -0.289 68.595 68.868 0.027 0.000 0.864 175 T HN 0.360 nan 8.240 nan 0.000 0.481 176 A N 0.993 123.839 122.820 0.043 0.000 2.238 176 A HA 0.211 4.531 4.320 0.000 0.000 0.208 176 A C 0.815 178.428 177.584 0.048 0.000 1.177 176 A CA -0.200 51.863 52.037 0.042 0.000 0.804 176 A CB -0.302 18.722 19.000 0.040 0.000 0.823 176 A HN 0.643 nan 8.150 nan 0.000 0.482 177 E N 0.138 120.370 120.200 0.054 0.000 2.152 177 E HA 0.271 4.621 4.350 0.000 0.000 0.285 177 E C 0.367 177.005 176.600 0.064 0.000 1.043 177 E CA -0.218 56.216 56.400 0.057 0.000 0.839 177 E CB 1.022 30.759 29.700 0.062 0.000 1.069 177 E HN 0.324 nan 8.360 nan 0.000 0.399 178 T N 1.524 116.117 114.554 0.066 0.000 2.739 178 T HA -0.044 4.306 4.350 0.000 0.000 0.246 178 T C 0.862 175.629 174.700 0.111 0.000 1.058 178 T CA 0.477 62.627 62.100 0.082 0.000 1.184 178 T CB 0.066 68.981 68.868 0.077 0.000 0.887 178 T HN 0.313 nan 8.240 nan 0.000 0.408 179 T N 2.921 117.543 114.554 0.114 0.000 2.897 179 T HA 0.185 4.535 4.350 0.000 0.000 0.294 179 T C 0.101 174.817 174.700 0.027 0.000 1.004 179 T CA -0.473 61.719 62.100 0.152 0.000 1.106 179 T CB 0.356 69.326 68.868 0.170 0.000 0.949 179 T HN 0.264 nan 8.240 nan 0.000 0.520 180 N N 2.705 121.373 118.700 -0.054 0.000 2.447 180 N HA -0.026 4.714 4.740 0.000 0.000 0.263 180 N C 1.356 176.715 175.510 -0.251 0.000 1.226 180 N CA -0.277 52.674 53.050 -0.165 0.000 0.906 180 N CB 0.772 39.098 38.487 -0.268 0.000 1.060 180 N HN 0.279 nan 8.380 nan 0.000 0.468 181 V N 3.195 123.039 119.914 -0.118 0.000 2.469 181 V HA -0.196 3.924 4.120 0.000 0.000 0.251 181 V C 1.836 177.844 176.094 -0.144 0.000 1.064 181 V CA 1.580 63.816 62.300 -0.107 0.000 1.066 181 V CB -0.340 31.458 31.823 -0.041 0.000 0.667 181 V HN 0.713 nan 8.190 nan 0.000 0.461 182 Q N -0.605 119.119 119.800 -0.127 0.000 2.246 182 Q HA 0.344 4.684 4.340 0.000 0.000 0.202 182 Q C 1.028 176.953 176.000 -0.125 0.000 0.883 182 Q CA 0.730 56.486 55.803 -0.078 0.000 0.952 182 Q CB 0.404 29.174 28.738 0.055 0.000 1.078 182 Q HN 0.699 nan 8.270 nan 0.000 0.493 183 G N 0.296 108.810 108.800 -0.478 0.000 2.615 183 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 183 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 183 G C -0.958 173.486 174.900 -0.759 0.000 1.339 183 G CA -0.445 44.179 45.100 -0.794 0.000 0.884 183 G HN 0.168 nan 8.290 nan 0.000 0.559 184 W N -1.830 119.441 121.300 -0.047 0.000 3.032 184 W HA 0.632 5.292 4.660 0.000 0.000 0.341 184 W C -0.583 175.873 176.519 -0.105 0.000 1.202 184 W CA -0.754 56.543 57.345 -0.080 0.000 1.132 184 W CB 1.764 31.156 29.460 -0.114 0.000 1.465 184 W HN 0.556 nan 8.180 nan 0.000 0.576 185 V N 1.621 121.486 119.914 -0.081 0.000 2.540 185 V HA 0.413 4.533 4.120 0.000 0.000 0.302 185 V C -0.547 175.356 176.094 -0.317 0.000 1.035 185 V CA -0.454 61.719 62.300 -0.212 0.000 0.873 185 V CB 1.721 33.237 31.823 -0.511 0.000 0.992 185 V HN 0.597 nan 8.190 nan 0.000 0.428 186 C N 4.702 123.915 119.300 -0.146 0.000 2.369 186 C HA 0.701 5.161 4.460 0.000 0.000 0.322 186 C C -0.008 174.786 174.990 -0.325 0.000 1.258 186 C CA -0.794 58.048 59.018 -0.293 0.000 1.487 186 C CB 1.383 28.915 27.740 -0.347 0.000 2.165 186 C HN 0.628 nan 8.230 nan 0.000 0.483 187 V N 4.173 123.889 119.914 -0.331 0.000 2.398 187 V HA 0.470 4.591 4.120 0.000 0.000 0.286 187 V C -0.792 175.067 176.094 -0.393 0.000 1.026 187 V CA -0.430 61.755 62.300 -0.192 0.000 0.868 187 V CB 0.620 32.481 31.823 0.063 0.000 0.982 187 V HN 0.803 nan 8.190 nan 0.000 0.443 188 Y N 1.951 122.226 120.300 -0.042 0.000 2.587 188 Y HA 0.591 5.141 4.550 0.000 0.000 0.337 188 Y C 0.244 176.113 175.900 -0.052 0.000 1.065 188 Y CA -0.877 57.189 58.100 -0.057 0.000 1.126 188 Y CB 1.657 40.055 38.460 -0.105 0.000 1.279 188 Y HN 0.508 nan 8.280 nan 0.000 0.489 189 Q N 2.177 122.047 119.800 0.116 0.000 2.381 189 Q HA 0.325 4.665 4.340 0.000 0.000 0.263 189 Q C -0.101 175.833 176.000 -0.111 0.000 1.030 189 Q CA -0.384 55.395 55.803 -0.040 0.000 0.772 189 Q CB 0.779 29.515 28.738 -0.005 0.000 1.232 189 Q HN 0.769 nan 8.270 nan 0.000 0.476 190 I N 1.765 122.200 120.570 -0.224 0.000 2.179 190 I HA -0.098 4.072 4.170 0.000 0.000 0.242 190 I C 0.820 176.831 176.117 -0.177 0.000 1.088 190 I CA 1.383 62.559 61.300 -0.206 0.000 1.357 190 I CB -0.924 36.923 38.000 -0.255 0.000 1.051 190 I HN 0.653 nan 8.210 nan 0.000 0.409 191 T N -0.976 113.444 114.554 -0.223 0.000 2.658 191 T HA 0.526 4.876 4.350 0.000 0.000 0.305 191 T C -1.087 173.520 174.700 -0.154 0.000 1.551 191 T CA -0.812 61.196 62.100 -0.153 0.000 0.985 191 T CB 2.256 71.012 68.868 -0.187 0.000 1.731 191 T HN 0.518 nan 8.240 nan 0.000 0.486 192 H N -2.282 116.657 119.070 -0.218 0.000 3.037 192 H HA 0.699 5.255 4.556 0.000 0.000 0.336 192 H C -0.868 174.382 175.328 -0.129 0.000 1.323 192 H CA -1.080 54.843 56.048 -0.209 0.000 1.159 192 H CB 1.183 30.846 29.762 -0.166 0.000 1.882 192 H HN 1.064 nan 8.280 nan 0.000 0.535 193 G N 1.532 110.190 108.800 -0.236 0.000 2.782 193 G HA2 0.430 4.390 3.960 0.000 0.000 0.289 193 G HA3 0.430 4.390 3.960 0.000 0.000 0.289 193 G C -0.551 174.328 174.900 -0.034 0.000 1.463 193 G CA -0.985 43.983 45.100 -0.221 0.000 1.019 193 G HN 0.750 nan 8.290 nan 0.000 0.536 194 K N 0.059 120.456 120.400 -0.005 0.000 3.069 194 K HA -0.224 4.096 4.320 0.000 0.000 0.267 194 K C 1.142 177.862 176.600 0.200 0.000 1.082 194 K CA 0.818 57.168 56.287 0.104 0.000 0.782 194 K CB -1.118 31.412 32.500 0.050 0.000 1.230 194 K HN 0.849 nan 8.250 nan 0.000 0.488 195 A N 0.367 123.428 122.820 0.402 0.000 2.460 195 A HA 0.139 4.459 4.320 0.000 0.000 0.258 195 A C 0.022 177.653 177.584 0.079 0.000 1.300 195 A CA -0.212 51.991 52.037 0.278 0.000 0.913 195 A CB 0.153 19.338 19.000 0.310 0.000 1.031 195 A HN 0.337 nan 8.150 nan 0.000 0.512 196 E N 1.368 121.604 120.200 0.059 0.000 2.452 196 E HA 0.147 4.497 4.350 0.000 0.000 0.261 196 E C 0.432 177.025 176.600 -0.012 0.000 0.987 196 E CA 0.292 56.674 56.400 -0.030 0.000 0.926 196 E CB 0.040 29.760 29.700 0.033 0.000 0.934 196 E HN 0.330 nan 8.360 nan 0.000 0.452 197 N N 0.789 119.470 118.700 -0.031 0.000 2.863 197 N HA -0.174 4.566 4.740 0.000 0.000 0.245 197 N C -1.035 174.444 175.510 -0.052 0.000 1.001 197 N CA 1.144 54.179 53.050 -0.026 0.000 0.901 197 N CB -0.912 37.564 38.487 -0.019 0.000 1.124 197 N HN 0.513 nan 8.380 nan 0.000 0.582 198 D N 0.434 120.816 120.400 -0.030 0.000 2.264 198 D HA 0.311 4.951 4.640 0.000 0.000 0.249 198 D C 0.400 176.662 176.300 -0.062 0.000 1.070 198 D CA 0.401 54.357 54.000 -0.074 0.000 0.912 198 D CB 1.164 41.958 40.800 -0.009 0.000 1.193 198 D HN -0.096 nan 8.370 nan 0.000 0.427 199 T N 1.164 115.591 114.554 -0.211 0.000 2.929 199 T HA 0.470 4.820 4.350 0.000 0.000 0.284 199 T C -0.619 174.055 174.700 -0.044 0.000 1.014 199 T CA -0.500 61.479 62.100 -0.201 0.000 1.051 199 T CB 0.919 69.443 68.868 -0.572 0.000 1.028 199 T HN 0.072 nan 8.240 nan 0.000 0.485 200 L N 4.021 125.291 121.223 0.078 0.000 2.427 200 L HA 0.527 4.867 4.340 0.000 0.000 0.264 200 L C -1.057 175.937 176.870 0.206 0.000 0.989 200 L CA -0.337 54.606 54.840 0.172 0.000 0.865 200 L CB 0.671 42.775 42.059 0.074 0.000 1.209 200 L HN 0.571 nan 8.230 nan 0.000 0.430 201 L N 4.797 126.160 121.223 0.232 0.000 2.416 201 L HA 0.454 4.794 4.340 0.000 0.000 0.272 201 L C -0.053 177.023 176.870 0.344 0.000 1.161 201 L CA -0.260 54.761 54.840 0.302 0.000 0.845 201 L CB 1.336 43.562 42.059 0.279 0.000 1.119 201 L HN 0.500 nan 8.230 nan 0.000 0.464 202 V N 2.796 122.950 119.914 0.400 0.000 2.531 202 V HA 0.782 4.902 4.120 0.000 0.000 0.301 202 V C -0.289 175.955 176.094 0.251 0.000 1.034 202 V CA -0.049 62.393 62.300 0.237 0.000 0.865 202 V CB 1.966 33.887 31.823 0.164 0.000 0.995 202 V HN 0.854 nan 8.190 nan 0.000 0.424 203 S N 4.965 120.677 115.700 0.019 0.000 2.667 203 S HA 1.015 5.485 4.470 0.000 0.000 0.292 203 S C -0.321 174.246 174.600 -0.054 0.000 1.126 203 S CA -0.369 57.756 58.200 -0.124 0.000 0.881 203 S CB 1.934 64.844 63.200 -0.484 0.000 1.132 203 S HN 2.145 nan 8.310 nan 0.000 0.492 204 A N 0.706 123.472 122.820 -0.089 0.000 2.454 204 A HA 0.963 5.283 4.320 0.000 0.000 0.302 204 A C -0.334 177.216 177.584 -0.057 0.000 1.079 204 A CA -0.549 51.461 52.037 -0.046 0.000 0.731 204 A CB 1.531 20.472 19.000 -0.099 0.000 1.299 204 A HN 1.917 nan 8.150 nan 0.000 0.413 205 S N -0.246 115.429 115.700 -0.042 0.000 2.596 205 S HA 0.805 5.275 4.470 0.000 0.000 0.270 205 S C -0.299 174.192 174.600 -0.181 0.000 1.155 205 S CA -0.178 57.977 58.200 -0.075 0.000 0.827 205 S CB 1.158 64.379 63.200 0.035 0.000 1.130 205 S HN 2.200 nan 8.310 nan 0.000 0.467 206 A N 0.787 123.472 122.820 -0.224 0.000 2.440 206 A HA 0.697 5.017 4.320 0.000 0.000 0.251 206 A C 0.830 178.352 177.584 -0.103 0.000 1.089 206 A CA 0.077 51.924 52.037 -0.316 0.000 0.779 206 A CB -0.528 18.347 19.000 -0.209 0.000 1.022 206 A HN 1.423 nan 8.150 nan 0.000 0.492 207 G N 0.453 109.227 108.800 -0.043 0.000 2.588 207 G HA2 0.383 4.343 3.960 0.000 0.000 0.281 207 G HA3 0.383 4.343 3.960 0.000 0.000 0.281 207 G C 0.675 175.607 174.900 0.054 0.000 1.236 207 G CA -0.552 44.548 45.100 0.001 0.000 0.969 207 G HN 0.630 nan 8.290 nan 0.000 0.504 208 K N 0.086 120.499 120.400 0.023 0.000 2.152 208 K HA -0.089 4.231 4.320 0.000 0.000 0.206 208 K C 1.347 177.969 176.600 0.036 0.000 1.048 208 K CA 1.594 57.895 56.287 0.024 0.000 0.933 208 K CB -0.004 32.496 32.500 -0.001 0.000 0.721 208 K HN 0.686 nan 8.250 nan 0.000 0.447 209 D N -1.364 119.061 120.400 0.042 0.000 2.462 209 D HA -0.017 4.623 4.640 0.000 0.000 0.221 209 D C 0.151 176.470 176.300 0.032 0.000 1.173 209 D CA -0.654 53.354 54.000 0.013 0.000 0.831 209 D CB -0.830 39.952 40.800 -0.031 0.000 1.001 209 D HN -0.037 nan 8.370 nan 0.000 0.499 210 F N 1.808 121.740 119.950 -0.031 0.000 2.529 210 F HA 0.267 4.794 4.527 0.000 0.000 0.365 210 F C 0.382 176.175 175.800 -0.012 0.000 1.102 210 F CA 0.202 58.200 58.000 -0.004 0.000 1.271 210 F CB 0.653 39.656 39.000 0.005 0.000 1.120 210 F HN -0.095 nan 8.300 nan 0.000 0.579 211 E N 5.641 125.396 120.200 -0.742 0.000 2.343 211 E HA 0.406 4.756 4.350 0.000 0.000 0.278 211 E C -2.232 174.037 176.600 -0.552 0.000 0.910 211 E CA -0.924 55.195 56.400 -0.468 0.000 0.757 211 E CB 1.588 31.146 29.700 -0.237 0.000 1.218 211 E HN 0.510 nan 8.360 nan 0.000 0.435 212 L N 3.948 124.930 121.223 -0.402 0.000 2.362 212 L HA 0.578 4.918 4.340 0.000 0.000 0.275 212 L C -0.641 176.030 176.870 -0.331 0.000 0.998 212 L CA -0.494 54.117 54.840 -0.381 0.000 0.820 212 L CB 1.371 43.055 42.059 -0.625 0.000 1.270 212 L HN 0.625 nan 8.230 nan 0.000 0.415 213 R N 2.959 123.381 120.500 -0.130 0.000 2.867 213 R HA 0.866 5.206 4.340 0.000 0.000 0.268 213 R C -1.362 175.012 176.300 0.123 0.000 1.014 213 R CA -1.101 54.970 56.100 -0.048 0.000 0.946 213 R CB 1.017 31.203 30.300 -0.191 0.000 1.208 213 R HN 0.108 nan 8.270 nan 0.000 0.477 214 L N -1.283 120.017 121.223 0.128 0.000 3.133 214 L HA -0.089 4.251 4.340 0.000 0.000 0.697 214 L C -2.451 174.497 176.870 0.131 0.000 1.093 214 L CA -0.082 54.815 54.840 0.095 0.000 1.305 214 L CB -1.973 40.092 42.059 0.011 0.000 1.841 214 L HN 0.725 nan 8.230 nan 0.000 0.896 215 P HA 0.414 nan 4.420 nan 0.000 0.266 215 P C -0.133 177.083 177.300 -0.140 0.000 1.195 215 P CA 0.050 63.037 63.100 -0.189 0.000 0.768 215 P CB 0.887 32.521 31.700 -0.111 0.000 0.838 216 I N 2.002 122.466 120.570 -0.176 0.000 2.913 216 I HA 0.376 4.546 4.170 0.000 0.000 0.302 216 I C -1.459 174.659 176.117 0.001 0.000 1.246 216 I CA -0.618 60.637 61.300 -0.075 0.000 1.010 216 I CB 2.519 40.481 38.000 -0.065 0.000 1.259 216 I HN 0.107 nan 8.210 nan 0.000 0.434 217 D N 6.822 127.230 120.400 0.013 0.000 2.432 217 D HA 0.499 5.140 4.640 0.000 0.000 0.265 217 D C -1.843 174.479 176.300 0.037 0.000 1.160 217 D CA -1.469 52.570 54.000 0.066 0.000 0.911 217 D CB 1.155 41.959 40.800 0.006 0.000 1.052 217 D HN 0.396 nan 8.370 nan 0.000 0.508 218 P HA 0.152 nan 4.420 nan 0.000 0.252 218 P C 0.208 177.498 177.300 -0.016 0.000 1.211 218 P CA -0.257 62.831 63.100 -0.019 0.000 0.824 218 P CB 0.638 32.298 31.700 -0.067 0.000 1.077 219 R N 0.797 121.303 120.500 0.010 0.000 2.643 219 R HA 0.236 4.576 4.340 0.000 0.000 0.270 219 R C 0.142 176.449 176.300 0.011 0.000 1.061 219 R CA 0.267 56.371 56.100 0.007 0.000 1.107 219 R CB -0.384 29.937 30.300 0.035 0.000 0.999 219 R HN 0.021 nan 8.270 nan 0.000 0.460 220 T N 4.013 118.568 114.554 0.001 0.000 2.853 220 T HA 0.111 4.461 4.350 0.000 0.000 0.298 220 T C 0.395 175.099 174.700 0.005 0.000 0.978 220 T CA 0.245 62.345 62.100 0.000 0.000 1.152 220 T CB 0.454 69.320 68.868 -0.004 0.000 0.914 220 T HN 0.347 nan 8.240 nan 0.000 0.539 221 Q N 0.000 119.802 119.800 0.003 0.000 2.315 221 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 221 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 221 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 221 Q HN 0.000 nan 8.270 nan 0.000 0.481