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 2f19_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVRAGSSVKM ScKASGYTFT SYGVNWVKQR PGQGLEWIGY DATA SEQUENCE INPGKGYLSY NEKFKGKTTL TVDRSSSTAY MQLRSLTSED AAVYFcARSF DATA SEQUENCE YGGSDLAVYY FDSWGQGTTL TVSSAKTTPP SVYPLAPGCG DTTGSSVTLG DATA SEQUENCE cLVKGYFPES VTVTWNSGSL SSSVHTFPAL LQSALYTMSS SVTVPSSTWP DATA SEQUENCE SQTVTcSVAH PASSTTVDKK L 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.041 176.000 0.068 0.000 1.003 1 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 1 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 2 V N 3.275 123.250 119.914 0.101 0.000 4.034 2 V HA -0.226 3.891 4.120 -0.005 0.000 0.509 2 V C -0.283 175.871 176.094 0.100 0.000 0.683 2 V CA 1.895 64.272 62.300 0.129 0.000 1.996 2 V CB -0.902 30.927 31.823 0.010 0.000 2.378 2 V HN 0.481 nan 8.190 nan 0.000 0.510 3 Q N 4.238 124.115 119.800 0.128 0.000 2.289 3 Q HA 0.691 5.028 4.340 -0.005 0.000 0.270 3 Q C -1.405 174.651 176.000 0.094 0.000 1.038 3 Q CA -0.880 54.977 55.803 0.090 0.000 0.812 3 Q CB 2.318 31.093 28.738 0.062 0.000 1.300 3 Q HN 0.775 nan 8.270 nan 0.000 0.427 4 L N 3.088 124.356 121.223 0.074 0.000 2.349 4 L HA 0.449 4.786 4.340 -0.005 0.000 0.278 4 L C -0.931 175.961 176.870 0.037 0.000 0.996 4 L CA -0.780 54.089 54.840 0.049 0.000 0.825 4 L CB 1.989 44.059 42.059 0.018 0.000 1.243 4 L HN 0.501 nan 8.230 nan 0.000 0.412 5 Q N 3.166 122.977 119.800 0.018 0.000 2.431 5 Q HA 0.369 4.707 4.340 -0.005 0.000 0.249 5 Q C -0.942 175.069 176.000 0.018 0.000 1.025 5 Q CA -0.235 55.581 55.803 0.020 0.000 0.835 5 Q CB 1.599 30.343 28.738 0.009 0.000 1.207 5 Q HN 0.430 nan 8.270 nan 0.000 0.490 6 Q N 0.701 120.522 119.800 0.036 0.000 2.306 6 Q HA 0.352 4.689 4.340 -0.005 0.000 0.241 6 Q C 0.167 176.199 176.000 0.054 0.000 0.948 6 Q CA -0.505 55.330 55.803 0.054 0.000 0.886 6 Q CB 1.049 29.828 28.738 0.069 0.000 1.227 6 Q HN 0.731 nan 8.270 nan 0.000 0.457 7 S N 0.533 116.274 115.700 0.068 0.000 2.563 7 S HA 0.110 4.577 4.470 -0.005 0.000 0.269 7 S C 0.508 175.134 174.600 0.043 0.000 1.364 7 S CA -0.305 57.927 58.200 0.053 0.000 1.010 7 S CB 0.328 63.564 63.200 0.060 0.000 0.877 7 S HN 0.690 nan 8.310 nan 0.000 0.549 8 G N 0.312 109.132 108.800 0.033 0.000 2.569 8 G HA2 0.526 4.483 3.960 -0.005 0.000 0.249 8 G HA3 0.526 4.483 3.960 -0.005 0.000 0.249 8 G C 0.327 175.243 174.900 0.027 0.000 1.216 8 G CA -0.455 44.661 45.100 0.027 0.000 0.845 8 G HN 1.389 nan 8.290 nan 0.000 0.568 9 A N 0.839 123.674 122.820 0.026 0.000 2.587 9 A HA 0.358 4.675 4.320 -0.005 0.000 0.233 9 A C 0.261 177.862 177.584 0.028 0.000 1.049 9 A CA 0.573 52.628 52.037 0.029 0.000 0.754 9 A CB 0.109 19.125 19.000 0.026 0.000 0.977 9 A HN 0.619 nan 8.150 nan 0.000 0.509 10 E N 0.623 120.843 120.200 0.034 0.000 2.210 10 E HA 0.565 4.912 4.350 -0.005 0.000 0.266 10 E C -0.977 175.656 176.600 0.054 0.000 0.883 10 E CA -0.296 56.125 56.400 0.034 0.000 0.761 10 E CB 1.834 31.544 29.700 0.017 0.000 1.156 10 E HN 0.589 nan 8.360 nan 0.000 0.412 11 L N 3.253 124.515 121.223 0.066 0.000 2.307 11 L HA 0.684 5.021 4.340 -0.005 0.000 0.282 11 L C -1.026 175.901 176.870 0.095 0.000 1.051 11 L CA -0.726 54.177 54.840 0.105 0.000 0.804 11 L CB 1.112 43.257 42.059 0.142 0.000 1.197 11 L HN 0.353 nan 8.230 nan 0.000 0.431 12 V N 4.686 124.661 119.914 0.102 0.000 3.087 12 V HA 0.451 4.569 4.120 -0.005 0.000 0.306 12 V C -0.670 175.462 176.094 0.064 0.000 1.187 12 V CA -0.796 61.545 62.300 0.068 0.000 0.999 12 V CB 2.596 34.444 31.823 0.042 0.000 1.049 12 V HN 0.797 nan 8.190 nan 0.000 0.431 13 R N 3.254 123.777 120.500 0.038 0.000 2.340 13 R HA 0.689 5.026 4.340 -0.005 0.000 0.300 13 R C 0.310 176.619 176.300 0.016 0.000 1.069 13 R CA 0.401 56.513 56.100 0.020 0.000 0.984 13 R CB 1.136 31.439 30.300 0.005 0.000 1.003 13 R HN 1.008 nan 8.270 nan 0.000 0.459 14 A N 2.839 125.667 122.820 0.014 0.000 2.583 14 A HA 0.285 4.603 4.320 -0.005 0.000 0.231 14 A C 1.402 178.990 177.584 0.006 0.000 1.065 14 A CA 0.765 52.811 52.037 0.014 0.000 0.760 14 A CB -0.538 18.468 19.000 0.010 0.000 1.001 14 A HN 1.194 nan 8.150 nan 0.000 0.509 15 G N -0.041 108.764 108.800 0.007 0.000 2.257 15 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.267 15 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.267 15 G C 1.128 176.026 174.900 -0.003 0.000 0.984 15 G CA 1.598 46.699 45.100 0.001 0.000 0.626 15 G HN 2.242 nan 8.290 nan 0.000 0.540 16 S N -0.705 114.993 115.700 -0.002 0.000 2.207 16 S HA 0.757 5.224 4.470 -0.005 0.000 0.226 16 S C 0.519 175.109 174.600 -0.016 0.000 1.286 16 S CA 1.064 59.259 58.200 -0.009 0.000 1.004 16 S CB 1.131 64.329 63.200 -0.005 0.000 0.907 16 S HN 1.239 nan 8.310 nan 0.000 0.443 17 S N -1.561 114.124 115.700 -0.025 0.000 2.565 17 S HA 0.684 5.151 4.470 -0.005 0.000 0.269 17 S C -1.782 172.785 174.600 -0.055 0.000 1.153 17 S CA -0.492 57.683 58.200 -0.042 0.000 0.835 17 S CB 1.590 64.761 63.200 -0.048 0.000 1.122 17 S HN 1.096 nan 8.310 nan 0.000 0.462 18 V N 2.092 121.955 119.914 -0.085 0.000 2.851 18 V HA 0.635 4.752 4.120 -0.005 0.000 0.307 18 V C -1.452 174.562 176.094 -0.134 0.000 1.129 18 V CA -0.607 61.634 62.300 -0.098 0.000 0.932 18 V CB 1.857 33.619 31.823 -0.102 0.000 1.024 18 V HN 0.819 nan 8.190 nan 0.000 0.426 19 K N 7.851 128.189 120.400 -0.105 0.000 2.316 19 K HA 0.602 4.919 4.320 -0.005 0.000 0.267 19 K C -0.269 176.298 176.600 -0.056 0.000 1.025 19 K CA -0.617 55.611 56.287 -0.100 0.000 0.896 19 K CB 0.889 33.339 32.500 -0.083 0.000 1.124 19 K HN 0.803 nan 8.250 nan 0.000 0.451 20 M N 1.119 120.645 119.600 -0.123 0.000 2.371 20 M HA 0.405 4.882 4.480 -0.005 0.000 0.301 20 M C -0.187 176.164 176.300 0.085 0.000 1.173 20 M CA -0.773 54.504 55.300 -0.038 0.000 1.020 20 M CB 1.415 33.961 32.600 -0.089 0.000 1.490 20 M HN 0.353 nan 8.290 nan 0.000 0.485 21 S N -0.325 115.455 115.700 0.133 0.000 2.671 21 S HA 0.614 5.082 4.470 -0.005 0.000 0.299 21 S C -1.231 173.462 174.600 0.155 0.000 1.116 21 S CA -0.816 57.406 58.200 0.037 0.000 0.912 21 S CB 2.085 65.249 63.200 -0.060 0.000 1.130 21 S HN 0.859 nan 8.310 nan 0.000 0.501 22 c N 2.414 121.027 118.600 0.022 0.000 3.362 22 c HA 0.452 5.019 4.570 -0.005 0.000 0.276 22 c C -0.295 173.754 174.090 -0.067 0.000 1.102 22 c CA -0.762 55.561 56.329 -0.011 0.000 1.361 22 c CB -1.168 41.283 42.510 -0.098 0.000 1.822 22 c HN 0.986 nan 8.230 nan 0.000 0.538 23 K N 3.526 123.880 120.400 -0.077 0.000 2.361 23 K HA 0.458 4.776 4.320 -0.005 0.000 0.283 23 K C 0.519 177.083 176.600 -0.060 0.000 1.078 23 K CA 0.307 56.531 56.287 -0.104 0.000 1.041 23 K CB 0.404 32.854 32.500 -0.083 0.000 0.932 23 K HN 0.805 nan 8.250 nan 0.000 0.462 24 A N 3.675 126.457 122.820 -0.062 0.000 2.340 24 A HA 0.481 4.798 4.320 -0.005 0.000 0.268 24 A C -0.613 176.897 177.584 -0.123 0.000 1.100 24 A CA -0.417 51.621 52.037 0.002 0.000 0.803 24 A CB 0.648 19.724 19.000 0.126 0.000 1.043 24 A HN 0.822 nan 8.150 nan 0.000 0.488 25 S N -0.525 115.134 115.700 -0.068 0.000 2.638 25 S HA 0.744 5.212 4.470 -0.005 0.000 0.274 25 S C 0.635 175.237 174.600 0.004 0.000 1.157 25 S CA -0.137 58.013 58.200 -0.083 0.000 0.826 25 S CB 1.176 64.358 63.200 -0.030 0.000 1.139 25 S HN 2.480 nan 8.310 nan 0.000 0.474 26 G N -0.211 108.588 108.800 -0.001 0.000 2.189 26 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.267 26 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.267 26 G C -0.225 174.754 174.900 0.131 0.000 0.975 26 G CA 1.198 46.338 45.100 0.066 0.000 0.644 26 G HN 1.820 nan 8.290 nan 0.000 0.537 27 Y N -1.925 118.376 120.300 0.002 0.000 2.588 27 Y HA 0.743 5.290 4.550 -0.004 0.000 0.343 27 Y C -0.076 175.876 175.900 0.086 0.000 1.065 27 Y CA -0.897 57.208 58.100 0.009 0.000 1.038 27 Y CB 0.683 39.060 38.460 -0.138 0.000 1.297 27 Y HN 0.061 nan 8.280 nan 0.000 0.467 28 T N 4.689 119.374 114.554 0.219 0.000 2.743 28 T HA 0.048 4.395 4.350 -0.005 0.000 0.290 28 T C 0.658 175.485 174.700 0.212 0.000 0.908 28 T CA 0.092 62.272 62.100 0.134 0.000 1.092 28 T CB -0.434 68.521 68.868 0.143 0.000 0.882 28 T HN 0.677 nan 8.240 nan 0.000 0.531 29 F N 4.193 124.034 119.950 -0.181 0.000 2.085 29 F HA -0.266 4.258 4.527 -0.005 0.000 0.299 29 F C 2.640 178.523 175.800 0.140 0.000 1.096 29 F CA 2.417 60.353 58.000 -0.106 0.000 1.227 29 F CB -0.653 38.240 39.000 -0.178 0.000 0.983 29 F HN 0.644 nan 8.300 nan 0.000 0.482 30 T N -3.204 111.424 114.554 0.124 0.000 2.929 30 T HA -0.135 4.212 4.350 -0.005 0.000 0.271 30 T C 2.059 176.735 174.700 -0.040 0.000 1.085 30 T CA 1.348 63.443 62.100 -0.008 0.000 1.125 30 T CB -0.783 68.121 68.868 0.060 0.000 0.874 30 T HN 0.263 nan 8.240 nan 0.000 0.494 31 S N 0.244 115.966 115.700 0.038 0.000 2.453 31 S HA 0.163 4.630 4.470 -0.005 0.000 0.231 31 S C -0.249 174.152 174.600 -0.331 0.000 1.005 31 S CA 0.352 58.485 58.200 -0.111 0.000 0.949 31 S CB -0.269 62.877 63.200 -0.091 0.000 0.774 31 S HN 0.663 nan 8.310 nan 0.000 0.510 32 Y N -0.077 120.217 120.300 -0.009 0.000 2.536 32 Y HA 0.627 5.174 4.550 -0.004 0.000 0.347 32 Y C 0.687 176.508 175.900 -0.132 0.000 1.000 32 Y CA -1.301 56.761 58.100 -0.064 0.000 1.051 32 Y CB 0.871 39.232 38.460 -0.166 0.000 1.259 32 Y HN -0.009 nan 8.280 nan 0.000 0.468 33 G N 0.448 109.298 108.800 0.084 0.000 2.504 33 G HA2 0.556 4.513 3.960 -0.005 0.000 0.288 33 G HA3 0.556 4.513 3.960 -0.005 0.000 0.288 33 G C -1.228 173.576 174.900 -0.161 0.000 1.182 33 G CA -0.702 44.334 45.100 -0.105 0.000 0.894 33 G HN 0.558 nan 8.290 nan 0.000 0.521 34 V N -0.422 119.263 119.914 -0.382 0.000 2.656 34 V HA 0.545 4.662 4.120 -0.005 0.000 0.307 34 V C -0.602 175.302 176.094 -0.317 0.000 1.051 34 V CA -1.434 60.678 62.300 -0.312 0.000 0.893 34 V CB 1.703 33.354 31.823 -0.287 0.000 0.999 34 V HN 0.695 nan 8.190 nan 0.000 0.426 35 N N 2.212 120.680 118.700 -0.387 0.000 2.361 35 N HA 0.503 5.240 4.740 -0.005 0.000 0.302 35 N C -1.640 173.525 175.510 -0.576 0.000 1.074 35 N CA -0.327 52.500 53.050 -0.371 0.000 0.850 35 N CB 2.456 40.708 38.487 -0.393 0.000 1.228 35 N HN 0.724 nan 8.380 nan 0.000 0.491 36 W N 0.892 121.969 121.300 -0.371 0.000 2.478 36 W HA 0.481 5.138 4.660 -0.004 0.000 0.318 36 W C -0.372 176.018 176.519 -0.215 0.000 1.062 36 W CA -0.569 56.632 57.345 -0.241 0.000 1.210 36 W CB 1.198 30.541 29.460 -0.196 0.000 1.325 36 W HN 0.021 nan 8.180 nan 0.000 0.496 37 V N 4.010 124.001 119.914 0.129 0.000 2.487 37 V HA 0.410 4.527 4.120 -0.005 0.000 0.298 37 V C -0.103 176.148 176.094 0.262 0.000 1.028 37 V CA -1.430 60.999 62.300 0.216 0.000 0.860 37 V CB 1.161 33.180 31.823 0.327 0.000 0.991 37 V HN 0.502 nan 8.190 nan 0.000 0.427 38 K N 3.593 124.051 120.400 0.098 0.000 2.123 38 K HA 0.748 5.066 4.320 -0.005 0.000 0.248 38 K C -0.650 175.992 176.600 0.070 0.000 0.969 38 K CA -0.803 55.428 56.287 -0.094 0.000 0.882 38 K CB 2.213 34.434 32.500 -0.464 0.000 1.080 38 K HN 0.604 nan 8.250 nan 0.000 0.441 39 Q N 2.176 121.989 119.800 0.021 0.000 2.337 39 Q HA 0.244 4.582 4.340 -0.005 0.000 0.264 39 Q C -1.166 174.859 176.000 0.041 0.000 1.007 39 Q CA -0.639 55.229 55.803 0.108 0.000 0.727 39 Q CB 1.327 30.211 28.738 0.243 0.000 1.256 39 Q HN 0.593 nan 8.270 nan 0.000 0.467 40 R N 3.227 123.759 120.500 0.052 0.000 2.539 40 R HA 0.271 4.609 4.340 -0.005 0.000 0.275 40 R C -2.279 174.059 176.300 0.064 0.000 1.077 40 R CA -1.641 54.489 56.100 0.051 0.000 1.097 40 R CB 0.503 30.842 30.300 0.066 0.000 1.018 40 R HN 0.430 nan 8.270 nan 0.000 0.483 41 P HA 0.100 nan 4.420 nan 0.000 0.271 41 P C 0.099 177.435 177.300 0.060 0.000 1.380 41 P CA 0.462 63.602 63.100 0.065 0.000 0.992 41 P CB 0.615 32.355 31.700 0.066 0.000 1.230 42 G N 1.814 110.649 108.800 0.058 0.000 2.192 42 G HA2 -0.151 3.807 3.960 -0.005 0.000 0.193 42 G HA3 -0.151 3.807 3.960 -0.005 0.000 0.193 42 G C -0.051 174.879 174.900 0.051 0.000 0.999 42 G CA -0.489 44.641 45.100 0.051 0.000 0.659 42 G HN 0.469 nan 8.290 nan 0.000 0.503 43 Q N -0.180 119.656 119.800 0.060 0.000 2.495 43 Q HA 0.732 5.069 4.340 -0.005 0.000 0.283 43 Q C 0.915 176.959 176.000 0.073 0.000 1.097 43 Q CA 0.107 55.949 55.803 0.066 0.000 0.836 43 Q CB 0.903 29.686 28.738 0.075 0.000 1.426 43 Q HN 0.513 nan 8.270 nan 0.000 0.459 44 G N -0.114 108.734 108.800 0.080 0.000 2.516 44 G HA2 0.364 4.321 3.960 -0.005 0.000 0.276 44 G HA3 0.364 4.321 3.960 -0.005 0.000 0.276 44 G C -0.687 174.285 174.900 0.120 0.000 1.390 44 G CA -0.535 44.616 45.100 0.085 0.000 1.050 44 G HN 0.306 nan 8.290 nan 0.000 0.519 45 L N 0.346 121.649 121.223 0.134 0.000 2.453 45 L HA 0.368 4.705 4.340 -0.005 0.000 0.261 45 L C 0.524 177.538 176.870 0.240 0.000 1.179 45 L CA 0.246 55.206 54.840 0.200 0.000 0.813 45 L CB 0.722 42.915 42.059 0.224 0.000 1.110 45 L HN 0.844 nan 8.230 nan 0.000 0.466 46 E N 0.660 121.032 120.200 0.287 0.000 2.308 46 E HA 0.182 4.529 4.350 -0.005 0.000 0.275 46 E C -1.679 175.162 176.600 0.402 0.000 0.890 46 E CA -0.887 55.724 56.400 0.352 0.000 0.754 46 E CB 1.191 31.110 29.700 0.364 0.000 1.207 46 E HN 0.479 nan 8.360 nan 0.000 0.426 47 W N 5.628 127.074 121.300 0.244 0.000 2.356 47 W HA 0.311 4.968 4.660 -0.006 0.000 0.311 47 W C -0.016 176.590 176.519 0.145 0.000 1.328 47 W CA -0.349 57.108 57.345 0.185 0.000 1.251 47 W CB 0.591 30.185 29.460 0.223 0.000 1.280 47 W HN 0.695 nan 8.180 nan 0.000 0.524 48 I N 4.888 125.263 120.570 -0.325 0.000 2.339 48 I HA 0.192 4.359 4.170 -0.005 0.000 0.245 48 I C 1.494 177.148 176.117 -0.772 0.000 1.096 48 I CA 1.212 62.172 61.300 -0.567 0.000 1.408 48 I CB -0.545 37.107 38.000 -0.580 0.000 1.092 48 I HN 0.584 nan 8.210 nan 0.000 0.423 49 G N -1.357 106.687 108.800 -1.260 0.000 2.430 49 G HA2 0.374 4.331 3.960 -0.005 0.000 0.300 49 G HA3 0.374 4.331 3.960 -0.005 0.000 0.300 49 G C -2.325 172.082 174.900 -0.822 0.000 1.330 49 G CA -0.404 43.873 45.100 -1.373 0.000 0.813 49 G HN -0.050 nan 8.290 nan 0.000 0.487 50 Y N -0.492 119.493 120.300 -0.524 0.000 2.524 50 Y HA 0.814 5.361 4.550 -0.005 0.000 0.347 50 Y C -1.268 174.544 175.900 -0.146 0.000 1.005 50 Y CA -1.229 56.776 58.100 -0.157 0.000 1.025 50 Y CB 2.089 40.633 38.460 0.140 0.000 1.275 50 Y HN 0.692 nan 8.280 nan 0.000 0.460 51 I N 5.723 125.819 120.570 -0.790 0.000 2.548 51 I HA 0.367 4.534 4.170 -0.005 0.000 0.287 51 I C -1.804 173.834 176.117 -0.799 0.000 1.103 51 I CA -0.600 60.337 61.300 -0.605 0.000 1.049 51 I CB 1.378 39.233 38.000 -0.240 0.000 1.232 51 I HN 0.863 nan 8.210 nan 0.000 0.429 52 N N 7.930 126.292 118.700 -0.564 0.000 2.419 52 N HA 0.420 5.157 4.740 -0.005 0.000 0.264 52 N C -2.101 173.275 175.510 -0.224 0.000 1.031 52 N CA -1.476 51.356 53.050 -0.362 0.000 0.951 52 N CB 1.613 40.026 38.487 -0.124 0.000 1.101 52 N HN 0.316 nan 8.380 nan 0.000 0.488 53 P HA 0.077 nan 4.420 nan 0.000 0.222 53 P C 0.122 177.392 177.300 -0.051 0.000 1.153 53 P CA 0.434 63.429 63.100 -0.175 0.000 0.798 53 P CB 0.312 31.714 31.700 -0.496 0.000 0.796 54 G N 0.467 109.222 108.800 -0.074 0.000 3.161 54 G HA2 0.282 4.239 3.960 -0.005 0.000 0.293 54 G HA3 0.282 4.239 3.960 -0.005 0.000 0.293 54 G C -0.474 174.408 174.900 -0.030 0.000 0.893 54 G CA -0.176 44.906 45.100 -0.030 0.000 1.756 54 G HN -0.018 nan 8.290 nan 0.000 0.549 55 K N -0.273 120.126 120.400 -0.001 0.000 1.421 55 K HA 0.027 4.344 4.320 -0.005 0.000 0.718 55 K C 1.073 177.642 176.600 -0.052 0.000 1.762 55 K CA 1.527 57.818 56.287 0.007 0.000 1.298 55 K CB -0.779 31.726 32.500 0.007 0.000 2.292 55 K HN 2.089 nan 8.250 nan 0.000 0.525 56 G N -1.538 107.189 108.800 -0.123 0.000 2.846 56 G HA2 -0.171 3.787 3.960 -0.005 0.000 0.660 56 G HA3 -0.171 3.787 3.960 -0.005 0.000 0.660 56 G C -0.479 174.277 174.900 -0.239 0.000 1.464 56 G CA 0.258 45.118 45.100 -0.401 0.000 0.891 56 G HN 0.737 nan 8.290 nan 0.000 0.552 57 Y N -0.716 119.616 120.300 0.053 0.000 2.518 57 Y HA 0.810 5.358 4.550 -0.005 0.000 0.150 57 Y C 0.759 176.688 175.900 0.047 0.000 1.318 57 Y CA -0.142 57.986 58.100 0.046 0.000 1.605 57 Y CB -0.387 38.114 38.460 0.067 0.000 1.099 57 Y HN 0.951 nan 8.280 nan 0.000 0.380 58 L N -1.520 119.871 121.223 0.280 0.000 2.479 58 L HA 0.816 5.153 4.340 -0.005 0.000 0.255 58 L C -0.550 176.466 176.870 0.244 0.000 1.026 58 L CA -0.964 53.987 54.840 0.185 0.000 0.842 58 L CB 1.731 43.830 42.059 0.066 0.000 1.444 58 L HN 0.293 nan 8.230 nan 0.000 0.409 59 S N -0.834 114.981 115.700 0.193 0.000 2.600 59 S HA 0.881 5.348 4.470 -0.005 0.000 0.300 59 S C -1.787 172.789 174.600 -0.040 0.000 1.087 59 S CA -0.295 58.055 58.200 0.249 0.000 0.965 59 S CB 0.965 64.398 63.200 0.388 0.000 1.089 59 S HN 0.485 nan 8.310 nan 0.000 0.496 60 Y N 1.408 121.792 120.300 0.140 0.000 2.504 60 Y HA 0.394 4.942 4.550 -0.005 0.000 0.344 60 Y C 0.062 176.060 175.900 0.163 0.000 1.023 60 Y CA -0.994 57.101 58.100 -0.009 0.000 1.020 60 Y CB 1.348 39.837 38.460 0.048 0.000 1.282 60 Y HN 0.631 nan 8.280 nan 0.000 0.454 61 N N 2.179 121.061 118.700 0.303 0.000 2.475 61 N HA -0.022 4.715 4.740 -0.005 0.000 0.267 61 N C 0.842 176.583 175.510 0.385 0.000 1.169 61 N CA 0.127 53.487 53.050 0.515 0.000 0.947 61 N CB 1.089 39.957 38.487 0.635 0.000 1.061 61 N HN 0.850 nan 8.380 nan 0.000 0.466 62 E N 3.493 123.862 120.200 0.282 0.000 2.331 62 E HA -0.245 4.102 4.350 -0.005 0.000 0.199 62 E C 0.993 177.645 176.600 0.088 0.000 1.008 62 E CA 1.602 58.103 56.400 0.168 0.000 0.843 62 E CB -0.168 29.609 29.700 0.129 0.000 0.761 62 E HN 0.779 nan 8.360 nan 0.000 0.507 63 K N -0.497 119.931 120.400 0.045 0.000 2.365 63 K HA 0.020 4.337 4.320 -0.005 0.000 0.197 63 K C 0.912 177.365 176.600 -0.244 0.000 1.042 63 K CA 0.732 56.941 56.287 -0.130 0.000 0.987 63 K CB -0.127 32.233 32.500 -0.234 0.000 0.779 63 K HN 0.103 nan 8.250 nan 0.000 0.484 64 F N 1.545 121.553 119.950 0.097 0.000 2.746 64 F HA 0.218 4.742 4.527 -0.005 0.000 0.297 64 F C 0.806 176.625 175.800 0.032 0.000 1.113 64 F CA -0.264 57.788 58.000 0.087 0.000 1.367 64 F CB 0.293 39.370 39.000 0.128 0.000 1.111 64 F HN -0.187 nan 8.300 nan 0.000 0.590 65 K N 1.189 121.652 120.400 0.105 0.000 2.382 65 K HA 0.323 4.640 4.320 -0.005 0.000 0.286 65 K C 0.918 177.454 176.600 -0.107 0.000 1.062 65 K CA 0.866 57.062 56.287 -0.151 0.000 1.000 65 K CB 0.072 32.457 32.500 -0.193 0.000 0.954 65 K HN 0.438 nan 8.250 nan 0.000 0.470 66 G N 4.319 113.047 108.800 -0.120 0.000 3.330 66 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.197 66 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.197 66 G C 1.087 175.969 174.900 -0.029 0.000 1.284 66 G CA 0.169 45.227 45.100 -0.069 0.000 0.921 66 G HN 0.508 nan 8.290 nan 0.000 0.466 67 K N 1.027 121.439 120.400 0.020 0.000 2.057 67 K HA 0.211 4.528 4.320 -0.005 0.000 0.206 67 K C 0.964 177.584 176.600 0.034 0.000 1.050 67 K CA 1.750 58.067 56.287 0.051 0.000 0.935 67 K CB -0.328 32.251 32.500 0.132 0.000 0.715 67 K HN 0.432 nan 8.250 nan 0.000 0.439 68 T N 0.302 114.890 114.554 0.057 0.000 2.875 68 T HA 0.349 4.696 4.350 -0.005 0.000 0.284 68 T C -0.689 174.037 174.700 0.043 0.000 0.995 68 T CA -0.490 61.643 62.100 0.055 0.000 1.060 68 T CB 1.714 70.690 68.868 0.180 0.000 0.967 68 T HN -0.026 nan 8.240 nan 0.000 0.476 69 T N 3.824 118.385 114.554 0.013 0.000 2.949 69 T HA 0.388 4.735 4.350 -0.005 0.000 0.300 69 T C -1.048 173.653 174.700 0.001 0.000 0.988 69 T CA -0.651 61.478 62.100 0.048 0.000 0.993 69 T CB 0.684 69.542 68.868 -0.018 0.000 0.984 69 T HN 0.140 nan 8.240 nan 0.000 0.442 70 L N 4.713 125.990 121.223 0.089 0.000 2.255 70 L HA 0.606 4.943 4.340 -0.005 0.000 0.289 70 L C 0.973 177.875 176.870 0.053 0.000 1.046 70 L CA -0.102 54.726 54.840 -0.021 0.000 0.816 70 L CB 0.499 42.489 42.059 -0.116 0.000 1.197 70 L HN 0.868 nan 8.230 nan 0.000 0.427 71 T N 0.800 115.405 114.554 0.085 0.000 2.888 71 T HA 0.891 5.239 4.350 -0.005 0.000 0.288 71 T C -0.652 174.199 174.700 0.253 0.000 1.063 71 T CA -0.753 61.432 62.100 0.141 0.000 1.010 71 T CB 2.003 70.929 68.868 0.096 0.000 1.214 71 T HN 0.154 nan 8.240 nan 0.000 0.533 72 V N 0.416 120.484 119.914 0.257 0.000 3.049 72 V HA 0.591 4.708 4.120 -0.005 0.000 0.309 72 V C -1.472 174.783 176.094 0.268 0.000 1.148 72 V CA -0.722 61.766 62.300 0.313 0.000 0.990 72 V CB 2.298 34.301 31.823 0.301 0.000 1.039 72 V HN 1.119 nan 8.190 nan 0.000 0.430 73 D N 2.576 123.098 120.400 0.203 0.000 2.502 73 D HA 0.313 4.950 4.640 -0.005 0.000 0.301 73 D C 1.163 177.427 176.300 -0.061 0.000 1.202 73 D CA -0.416 53.650 54.000 0.110 0.000 0.878 73 D CB 0.684 41.610 40.800 0.209 0.000 1.062 73 D HN 0.433 nan 8.370 nan 0.000 0.499 74 R N 0.061 120.581 120.500 0.033 0.000 2.174 74 R HA -0.224 4.113 4.340 -0.005 0.000 0.253 74 R C 2.138 178.371 176.300 -0.111 0.000 1.165 74 R CA 2.203 58.318 56.100 0.026 0.000 0.984 74 R CB 0.080 30.462 30.300 0.136 0.000 0.873 74 R HN 0.376 nan 8.270 nan 0.000 0.456 75 S N 0.133 115.784 115.700 -0.082 0.000 2.349 75 S HA -0.177 4.290 4.470 -0.005 0.000 0.216 75 S C 1.986 176.500 174.600 -0.144 0.000 1.033 75 S CA 1.389 59.539 58.200 -0.083 0.000 1.021 75 S CB -0.707 62.469 63.200 -0.040 0.000 0.968 75 S HN 0.428 nan 8.310 nan 0.000 0.426 76 S N 0.814 116.421 115.700 -0.154 0.000 2.603 76 S HA 0.137 4.604 4.470 -0.005 0.000 0.229 76 S C 0.775 175.186 174.600 -0.315 0.000 0.972 76 S CA 0.561 58.655 58.200 -0.177 0.000 0.935 76 S CB -0.831 62.305 63.200 -0.108 0.000 0.769 76 S HN 0.560 nan 8.310 nan 0.000 0.536 77 S N 1.055 116.426 115.700 -0.549 0.000 3.587 77 S HA -0.140 4.327 4.470 -0.005 0.000 0.337 77 S C 0.353 174.381 174.600 -0.953 0.000 1.119 77 S CA 1.003 58.579 58.200 -1.041 0.000 0.976 77 S CB -2.523 60.307 63.200 -0.616 0.000 0.922 77 S HN 1.160 nan 8.310 nan 0.000 0.503 78 T N -1.236 112.911 114.554 -0.678 0.000 2.859 78 T HA 0.821 5.169 4.350 -0.005 0.000 0.281 78 T C -0.157 174.328 174.700 -0.358 0.000 1.005 78 T CA -0.154 61.661 62.100 -0.475 0.000 1.025 78 T CB 2.057 70.619 68.868 -0.511 0.000 0.977 78 T HN 0.644 nan 8.240 nan 0.000 0.458 79 A N 2.511 125.241 122.820 -0.149 0.000 2.312 79 A HA 0.791 5.108 4.320 -0.005 0.000 0.328 79 A C -1.309 176.206 177.584 -0.114 0.000 1.158 79 A CA -0.894 51.198 52.037 0.092 0.000 0.821 79 A CB 0.555 19.758 19.000 0.338 0.000 1.170 79 A HN 0.857 nan 8.150 nan 0.000 0.490 80 Y N 0.010 120.443 120.300 0.222 0.000 2.570 80 Y HA 0.732 5.279 4.550 -0.004 0.000 0.345 80 Y C 0.057 175.738 175.900 -0.365 0.000 1.014 80 Y CA -0.824 57.262 58.100 -0.022 0.000 1.063 80 Y CB 2.223 40.645 38.460 -0.064 0.000 1.272 80 Y HN 0.609 nan 8.280 nan 0.000 0.477 81 M N 2.220 121.519 119.600 -0.503 0.000 2.378 81 M HA 0.281 4.758 4.480 -0.005 0.000 0.289 81 M C -1.922 174.111 176.300 -0.446 0.000 1.136 81 M CA -0.482 54.348 55.300 -0.783 0.000 0.917 81 M CB 2.556 34.180 32.600 -1.627 0.000 1.669 81 M HN 0.813 nan 8.290 nan 0.000 0.461 82 Q N 4.934 124.551 119.800 -0.305 0.000 2.325 82 Q HA 0.568 4.905 4.340 -0.005 0.000 0.270 82 Q C -2.081 173.810 176.000 -0.182 0.000 1.020 82 Q CA -0.507 55.170 55.803 -0.209 0.000 0.785 82 Q CB 1.931 30.585 28.738 -0.139 0.000 1.259 82 Q HN 0.789 nan 8.270 nan 0.000 0.452 83 L N 3.230 124.343 121.223 -0.182 0.000 2.325 83 L HA 0.604 4.941 4.340 -0.005 0.000 0.279 83 L C 0.078 176.907 176.870 -0.068 0.000 1.054 83 L CA -0.573 54.198 54.840 -0.115 0.000 0.804 83 L CB 1.680 43.654 42.059 -0.141 0.000 1.200 83 L HN 0.525 nan 8.230 nan 0.000 0.436 84 R N 0.387 120.869 120.500 -0.030 0.000 2.832 84 R HA 0.416 4.753 4.340 -0.005 0.000 0.271 84 R C -0.161 176.138 176.300 -0.002 0.000 0.996 84 R CA -0.506 55.581 56.100 -0.022 0.000 0.977 84 R CB 1.826 32.112 30.300 -0.024 0.000 1.168 84 R HN 0.669 nan 8.270 nan 0.000 0.482 85 S N 1.520 117.217 115.700 -0.004 0.000 3.524 85 S HA -0.154 4.314 4.470 -0.005 0.000 0.377 85 S C -0.306 174.305 174.600 0.018 0.000 0.949 85 S CA 0.039 58.241 58.200 0.005 0.000 1.264 85 S CB -0.999 62.204 63.200 0.005 0.000 0.918 85 S HN 0.345 nan 8.310 nan 0.000 0.517 86 L N 2.094 123.327 121.223 0.017 0.000 2.615 86 L HA 0.180 4.517 4.340 -0.005 0.000 0.271 86 L C 1.134 178.028 176.870 0.040 0.000 1.183 86 L CA 1.242 56.102 54.840 0.033 0.000 0.933 86 L CB -0.287 41.788 42.059 0.025 0.000 1.199 86 L HN 0.395 nan 8.230 nan 0.000 0.487 87 T N 1.802 116.389 114.554 0.055 0.000 2.945 87 T HA 0.235 4.582 4.350 -0.005 0.000 0.286 87 T C 1.282 176.024 174.700 0.069 0.000 1.025 87 T CA -0.485 61.646 62.100 0.053 0.000 1.039 87 T CB 1.555 70.453 68.868 0.049 0.000 1.068 87 T HN 0.641 nan 8.240 nan 0.000 0.497 88 S N 1.305 117.041 115.700 0.060 0.000 2.419 88 S HA -0.086 4.381 4.470 -0.005 0.000 0.233 88 S C 1.717 176.368 174.600 0.085 0.000 1.016 88 S CA 0.785 59.028 58.200 0.071 0.000 0.974 88 S CB -0.086 63.146 63.200 0.053 0.000 0.786 88 S HN 0.609 nan 8.310 nan 0.000 0.492 89 E N 1.093 121.342 120.200 0.080 0.000 2.472 89 E HA -0.096 4.251 4.350 -0.005 0.000 0.200 89 E C 0.265 176.945 176.600 0.133 0.000 1.046 89 E CA 0.679 57.134 56.400 0.091 0.000 0.871 89 E CB -0.226 29.517 29.700 0.072 0.000 0.806 89 E HN 0.588 nan 8.360 nan 0.000 0.533 90 D N 0.253 120.746 120.400 0.155 0.000 2.339 90 D HA 0.055 4.692 4.640 -0.005 0.000 0.217 90 D C 0.169 176.622 176.300 0.255 0.000 1.050 90 D CA 0.075 54.214 54.000 0.232 0.000 0.856 90 D CB 0.352 41.273 40.800 0.202 0.000 0.922 90 D HN 0.018 nan 8.370 nan 0.000 0.518 91 A N 1.014 123.941 122.820 0.178 0.000 2.395 91 A HA 0.660 4.977 4.320 -0.005 0.000 0.286 91 A C 0.131 177.788 177.584 0.122 0.000 1.193 91 A CA -0.028 52.110 52.037 0.169 0.000 0.852 91 A CB -0.075 19.006 19.000 0.136 0.000 1.118 91 A HN 0.180 nan 8.150 nan 0.000 0.524 92 A N 1.982 124.871 122.820 0.115 0.000 2.586 92 A HA 0.593 4.910 4.320 -0.005 0.000 0.291 92 A C -0.694 176.835 177.584 -0.091 0.000 1.062 92 A CA -0.066 51.945 52.037 -0.044 0.000 0.666 92 A CB 0.349 19.217 19.000 -0.221 0.000 1.281 92 A HN 1.967 nan 8.150 nan 0.000 0.421 93 V N 0.739 120.576 119.914 -0.128 0.000 2.649 93 V HA 0.644 4.761 4.120 -0.005 0.000 0.292 93 V C -1.385 174.491 176.094 -0.362 0.000 1.055 93 V CA -0.056 62.135 62.300 -0.181 0.000 1.023 93 V CB 0.734 32.427 31.823 -0.217 0.000 0.992 93 V HN 0.700 nan 8.190 nan 0.000 0.480 94 Y N 6.365 126.529 120.300 -0.226 0.000 2.328 94 Y HA 0.601 5.149 4.550 -0.004 0.000 0.336 94 Y C -0.271 175.517 175.900 -0.186 0.000 0.960 94 Y CA -0.483 57.575 58.100 -0.070 0.000 1.134 94 Y CB 1.482 39.993 38.460 0.085 0.000 1.166 94 Y HN 0.588 nan 8.280 nan 0.000 0.464 95 F N 2.386 122.498 119.950 0.270 0.000 2.425 95 F HA 0.586 5.110 4.527 -0.005 0.000 0.331 95 F C 0.073 175.764 175.800 -0.182 0.000 1.085 95 F CA -1.152 56.939 58.000 0.151 0.000 1.028 95 F CB 1.067 40.283 39.000 0.360 0.000 1.177 95 F HN 0.443 nan 8.300 nan 0.000 0.487 96 c N 1.203 119.616 118.600 -0.311 0.000 2.351 96 c HA 0.969 5.537 4.570 -0.005 0.000 0.326 96 c C -0.123 173.590 174.090 -0.628 0.000 1.272 96 c CA -0.881 54.930 56.329 -0.863 0.000 1.650 96 c CB -0.012 41.678 42.510 -1.366 0.000 2.257 96 c HN 1.022 nan 8.230 nan 0.000 0.505 97 A N 3.523 125.830 122.820 -0.854 0.000 2.380 97 A HA 0.903 5.220 4.320 -0.005 0.000 0.315 97 A C -0.476 176.716 177.584 -0.652 0.000 1.101 97 A CA -0.707 50.729 52.037 -1.001 0.000 0.771 97 A CB 1.178 19.104 19.000 -1.790 0.000 1.287 97 A HN 0.997 nan 8.150 nan 0.000 0.436 98 R N 1.412 121.648 120.500 -0.440 0.000 2.393 98 R HA 0.517 4.854 4.340 -0.005 0.000 0.310 98 R C -1.038 175.231 176.300 -0.051 0.000 0.968 98 R CA -0.182 55.769 56.100 -0.248 0.000 0.867 98 R CB 1.205 31.310 30.300 -0.325 0.000 1.124 98 R HN 0.696 nan 8.270 nan 0.000 0.450 99 S N 4.488 120.247 115.700 0.099 0.000 2.545 99 S HA 0.123 4.590 4.470 -0.005 0.000 0.275 99 S C -0.121 174.586 174.600 0.178 0.000 1.299 99 S CA -0.550 57.780 58.200 0.217 0.000 1.048 99 S CB 0.349 63.734 63.200 0.309 0.000 0.938 99 S HN 0.478 nan 8.310 nan 0.000 0.496 100 F N 4.403 124.244 119.950 -0.181 0.000 2.657 100 F HA 0.112 4.637 4.527 -0.003 0.000 0.347 100 F C 0.314 176.074 175.800 -0.068 0.000 1.180 100 F CA -0.586 57.321 58.000 -0.155 0.000 1.383 100 F CB 0.165 38.704 39.000 -0.768 0.000 1.077 100 F HN 0.650 nan 8.300 nan 0.000 0.622 101 Y N 2.739 122.488 120.300 -0.919 0.000 2.397 101 Y HA 0.487 5.034 4.550 -0.005 0.000 0.335 101 Y C 0.767 176.202 175.900 -0.776 0.000 1.213 101 Y CA -0.941 56.607 58.100 -0.920 0.000 1.391 101 Y CB 0.729 38.615 38.460 -0.956 0.000 1.293 101 Y HN 0.990 nan 8.280 nan 0.000 0.557 102 G N 0.566 109.225 108.800 -0.235 0.000 2.428 102 G HA2 0.242 4.199 3.960 -0.005 0.000 0.199 102 G HA3 0.242 4.199 3.960 -0.005 0.000 0.199 102 G C 0.234 175.075 174.900 -0.098 0.000 1.005 102 G CA -0.305 44.707 45.100 -0.147 0.000 0.671 102 G HN 1.872 nan 8.290 nan 0.000 0.485 103 G N -1.482 107.264 108.800 -0.090 0.000 2.498 103 G HA2 0.683 4.640 3.960 -0.005 0.000 0.181 103 G HA3 0.683 4.640 3.960 -0.005 0.000 0.181 103 G C -0.652 174.235 174.900 -0.021 0.000 1.169 103 G CA 0.819 45.900 45.100 -0.033 0.000 0.992 103 G HN 1.747 nan 8.290 nan 0.000 0.490 104 S N -1.033 114.667 115.700 -0.000 0.000 3.135 104 S HA 0.432 4.899 4.470 -0.005 0.000 0.221 104 S C -0.563 174.025 174.600 -0.021 0.000 0.534 104 S CA 0.538 58.747 58.200 0.016 0.000 0.724 104 S CB 0.651 63.620 63.200 -0.384 0.000 0.890 104 S HN 1.435 nan 8.310 nan 0.000 0.669 105 D N 0.031 120.468 120.400 0.062 0.000 1.096 105 D HA 0.031 4.668 4.640 -0.005 0.000 0.840 105 D C -0.591 175.773 176.300 0.108 0.000 0.560 105 D CA 0.335 54.361 54.000 0.045 0.000 0.997 105 D CB -0.641 40.176 40.800 0.029 0.000 2.591 105 D HN 0.321 nan 8.370 nan 0.000 0.292 106 L N 1.523 122.809 121.223 0.105 0.000 2.491 106 L HA 0.922 5.260 4.340 -0.005 0.000 0.264 106 L C 1.736 178.615 176.870 0.014 0.000 1.053 106 L CA -0.536 54.344 54.840 0.065 0.000 0.858 106 L CB -1.046 41.004 42.059 -0.014 0.000 1.519 106 L HN 0.215 nan 8.230 nan 0.000 0.508 107 A N -0.279 122.346 122.820 -0.326 0.000 2.125 107 A HA 0.292 4.609 4.320 -0.005 0.000 0.379 107 A C 1.242 178.697 177.584 -0.215 0.000 1.349 107 A CA 1.503 53.164 52.037 -0.626 0.000 1.105 107 A CB -0.346 18.370 19.000 -0.474 0.000 1.141 107 A HN 1.114 nan 8.150 nan 0.000 0.541 108 V N -4.710 115.114 119.914 -0.150 0.000 0.370 108 V HA -0.249 3.869 4.120 -0.005 0.000 0.089 108 V C 0.538 176.629 176.094 -0.004 0.000 2.852 108 V CA 1.666 63.965 62.300 -0.001 0.000 3.865 108 V CB -3.126 28.671 31.823 -0.044 0.000 1.121 108 V HN 1.544 nan 8.190 nan 0.000 1.175 109 Y N 1.754 122.002 120.300 -0.087 0.000 2.314 109 Y HA 0.629 5.176 4.550 -0.005 0.000 0.334 109 Y C -0.230 175.623 175.900 -0.079 0.000 1.266 109 Y CA -0.517 57.526 58.100 -0.095 0.000 1.391 109 Y CB 0.431 38.839 38.460 -0.086 0.000 1.306 109 Y HN 0.966 nan 8.280 nan 0.000 0.558 110 Y N -0.282 120.130 120.300 0.187 0.000 2.374 110 Y HA 0.305 4.853 4.550 -0.004 0.000 0.334 110 Y C -2.524 173.459 175.900 0.138 0.000 1.401 110 Y CA -2.687 55.353 58.100 -0.099 0.000 1.461 110 Y CB -1.189 37.184 38.460 -0.145 0.000 1.285 110 Y HN 0.540 nan 8.280 nan 0.000 0.471 111 F N 4.417 124.550 119.950 0.305 0.000 2.423 111 F HA 0.286 4.810 4.527 -0.006 0.000 0.356 111 F C 1.084 177.051 175.800 0.278 0.000 1.170 111 F CA -1.233 56.848 58.000 0.135 0.000 1.163 111 F CB 0.216 39.202 39.000 -0.022 0.000 1.318 111 F HN 0.668 nan 8.300 nan 0.000 0.569 112 D N -0.808 119.805 120.400 0.355 0.000 2.347 112 D HA -0.042 4.595 4.640 -0.005 0.000 0.215 112 D C 0.033 176.461 176.300 0.214 0.000 0.976 112 D CA 0.418 54.603 54.000 0.309 0.000 0.884 112 D CB 0.178 41.147 40.800 0.280 0.000 0.915 112 D HN 0.206 nan 8.370 nan 0.000 0.526 113 S N -0.668 115.095 115.700 0.105 0.000 2.571 113 S HA 0.462 4.929 4.470 -0.005 0.000 0.284 113 S C -1.532 173.051 174.600 -0.029 0.000 1.128 113 S CA -0.873 57.374 58.200 0.079 0.000 0.970 113 S CB 1.099 64.267 63.200 -0.054 0.000 1.039 113 S HN 0.165 nan 8.310 nan 0.000 0.485 114 W N 1.226 122.533 121.300 0.012 0.000 2.639 114 W HA 0.705 5.366 4.660 0.001 0.000 0.347 114 W C 0.610 177.156 176.519 0.045 0.000 1.067 114 W CA -0.437 56.915 57.345 0.012 0.000 1.218 114 W CB 1.178 30.628 29.460 -0.017 0.000 1.393 114 W HN 0.794 nan 8.180 nan 0.000 0.557 115 G N 0.998 109.956 108.800 0.263 0.000 2.488 115 G HA2 0.277 4.234 3.960 -0.005 0.000 0.318 115 G HA3 0.277 4.234 3.960 -0.005 0.000 0.318 115 G C 0.503 175.612 174.900 0.347 0.000 1.188 115 G CA -0.474 44.752 45.100 0.210 0.000 0.944 115 G HN 0.484 nan 8.290 nan 0.000 0.495 116 Q N 0.018 119.955 119.800 0.229 0.000 2.437 116 Q HA 0.182 4.519 4.340 -0.005 0.000 0.210 116 Q C 0.892 176.995 176.000 0.171 0.000 0.972 116 Q CA 0.973 56.916 55.803 0.235 0.000 0.903 116 Q CB -0.603 28.213 28.738 0.131 0.000 0.967 116 Q HN 1.878 nan 8.270 nan 0.000 0.486 117 G N 0.158 108.989 108.800 0.052 0.000 2.721 117 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.686 117 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.686 117 G C -0.886 173.940 174.900 -0.123 0.000 1.236 117 G CA -0.207 44.723 45.100 -0.285 0.000 0.786 117 G HN 0.260 nan 8.290 nan 0.000 0.616 118 T N 1.728 116.247 114.554 -0.058 0.000 2.841 118 T HA 0.691 5.038 4.350 -0.005 0.000 0.283 118 T C 0.230 174.976 174.700 0.076 0.000 1.000 118 T CA -0.139 61.981 62.100 0.034 0.000 0.977 118 T CB 1.669 70.589 68.868 0.086 0.000 0.979 118 T HN 0.778 nan 8.240 nan 0.000 0.446 119 T N 4.578 119.169 114.554 0.062 0.000 2.738 119 T HA 0.353 4.700 4.350 -0.005 0.000 0.298 119 T C -0.323 174.447 174.700 0.117 0.000 0.962 119 T CA -0.660 61.494 62.100 0.090 0.000 0.972 119 T CB 0.277 69.175 68.868 0.050 0.000 0.928 119 T HN 0.192 nan 8.240 nan 0.000 0.474 120 L N 4.864 126.204 121.223 0.196 0.000 2.260 120 L HA 0.385 4.722 4.340 -0.005 0.000 0.289 120 L C 0.143 177.109 176.870 0.160 0.000 1.057 120 L CA -0.011 54.930 54.840 0.168 0.000 0.811 120 L CB 0.703 42.902 42.059 0.232 0.000 1.184 120 L HN 0.696 nan 8.230 nan 0.000 0.429 121 T N 3.460 118.091 114.554 0.128 0.000 2.809 121 T HA 0.434 4.781 4.350 -0.005 0.000 0.296 121 T C -0.002 174.790 174.700 0.152 0.000 1.015 121 T CA -0.478 61.710 62.100 0.147 0.000 0.954 121 T CB 1.697 70.657 68.868 0.154 0.000 0.950 121 T HN 0.207 nan 8.240 nan 0.000 0.450 122 V N 3.170 123.171 119.914 0.145 0.000 2.333 122 V HA 0.691 4.808 4.120 -0.005 0.000 0.274 122 V C 0.191 176.359 176.094 0.123 0.000 1.028 122 V CA -0.381 61.991 62.300 0.120 0.000 0.851 122 V CB 1.044 32.925 31.823 0.097 0.000 1.000 122 V HN 0.927 nan 8.190 nan 0.000 0.456 123 S N 3.223 118.997 115.700 0.124 0.000 2.536 123 S HA 0.568 5.035 4.470 -0.005 0.000 0.271 123 S C -0.388 174.204 174.600 -0.015 0.000 1.134 123 S CA -0.437 57.810 58.200 0.079 0.000 0.897 123 S CB 2.098 65.413 63.200 0.193 0.000 1.094 123 S HN 0.579 nan 8.310 nan 0.000 0.473 124 S N 2.549 118.204 115.700 -0.076 0.000 2.217 124 S HA 0.694 5.161 4.470 -0.005 0.000 0.168 124 S C -0.663 173.819 174.600 -0.197 0.000 1.526 124 S CA -0.356 57.778 58.200 -0.110 0.000 1.150 124 S CB 0.488 63.651 63.200 -0.061 0.000 1.158 124 S HN 0.927 nan 8.310 nan 0.000 0.473 125 A N 3.154 125.753 122.820 -0.369 0.000 2.437 125 A HA 0.645 4.962 4.320 -0.005 0.000 0.293 125 A C -0.414 176.729 177.584 -0.734 0.000 1.038 125 A CA -0.986 50.696 52.037 -0.593 0.000 0.708 125 A CB 1.187 19.650 19.000 -0.895 0.000 1.251 125 A HN 0.396 nan 8.150 nan 0.000 0.409 126 K N 1.450 121.633 120.400 -0.362 0.000 2.098 126 K HA 0.458 4.775 4.320 -0.005 0.000 0.261 126 K C -0.590 176.017 176.600 0.013 0.000 0.987 126 K CA -0.164 56.037 56.287 -0.143 0.000 0.916 126 K CB 0.616 33.084 32.500 -0.053 0.000 1.039 126 K HN 0.447 nan 8.250 nan 0.000 0.455 127 T N 2.693 117.358 114.554 0.184 0.000 2.778 127 T HA 0.019 4.367 4.350 -0.005 0.000 0.282 127 T C -0.343 174.492 174.700 0.225 0.000 0.983 127 T CA 0.513 62.796 62.100 0.304 0.000 1.193 127 T CB -0.177 68.810 68.868 0.200 0.000 0.938 127 T HN 0.484 nan 8.240 nan 0.000 0.523 128 T N 7.167 121.918 114.554 0.329 0.000 2.794 128 T HA 0.464 4.811 4.350 -0.005 0.000 0.280 128 T C -2.416 172.487 174.700 0.339 0.000 0.987 128 T CA -1.462 60.797 62.100 0.266 0.000 0.993 128 T CB 1.535 70.549 68.868 0.244 0.000 0.939 128 T HN 0.250 nan 8.240 nan 0.000 0.449 129 P HA 0.324 nan 4.420 nan 0.000 0.284 129 P C -2.426 174.979 177.300 0.176 0.000 1.253 129 P CA -1.826 61.427 63.100 0.255 0.000 0.800 129 P CB -0.135 31.650 31.700 0.141 0.000 0.961 130 P HA 0.028 nan 4.420 nan 0.000 0.270 130 P C -0.792 176.488 177.300 -0.033 0.000 1.223 130 P CA 0.152 63.263 63.100 0.018 0.000 0.785 130 P CB 0.431 32.041 31.700 -0.151 0.000 0.923 131 S N 0.525 116.177 115.700 -0.080 0.000 2.532 131 S HA 0.238 4.705 4.470 -0.005 0.000 0.256 131 S C -0.007 174.295 174.600 -0.496 0.000 1.298 131 S CA -0.712 57.330 58.200 -0.265 0.000 1.166 131 S CB 0.257 63.317 63.200 -0.234 0.000 1.022 131 S HN 0.202 nan 8.310 nan 0.000 0.480 132 V N 4.630 124.307 119.914 -0.394 0.000 2.403 132 V HA 0.153 4.270 4.120 -0.005 0.000 0.265 132 V C -0.684 175.170 176.094 -0.399 0.000 1.034 132 V CA 0.068 62.173 62.300 -0.325 0.000 1.036 132 V CB -1.051 30.654 31.823 -0.195 0.000 1.032 132 V HN 0.645 nan 8.190 nan 0.000 0.478 133 Y N 6.937 127.255 120.300 0.030 0.000 2.420 133 Y HA 0.558 5.105 4.550 -0.005 0.000 0.334 133 Y C -2.051 173.878 175.900 0.048 0.000 1.094 133 Y CA -3.022 55.101 58.100 0.039 0.000 1.126 133 Y CB 1.912 40.400 38.460 0.046 0.000 1.217 133 Y HN 0.399 nan 8.280 nan 0.000 0.462 134 P HA 0.306 nan 4.420 nan 0.000 0.300 134 P C -1.214 176.180 177.300 0.157 0.000 1.375 134 P CA -0.386 62.813 63.100 0.165 0.000 0.864 134 P CB 0.971 32.751 31.700 0.134 0.000 0.958 135 L N 3.254 124.569 121.223 0.154 0.000 2.433 135 L HA 0.454 4.792 4.340 -0.005 0.000 0.284 135 L C 0.976 177.887 176.870 0.068 0.000 1.120 135 L CA -0.293 54.611 54.840 0.105 0.000 0.879 135 L CB 0.148 42.267 42.059 0.100 0.000 1.232 135 L HN 0.354 nan 8.230 nan 0.000 0.454 136 A N 5.040 127.903 122.820 0.072 0.000 2.312 136 A HA 0.759 5.077 4.320 -0.005 0.000 0.328 136 A C -2.069 175.550 177.584 0.058 0.000 1.158 136 A CA -1.547 50.531 52.037 0.068 0.000 0.821 136 A CB 0.189 19.282 19.000 0.155 0.000 1.170 136 A HN 0.523 nan 8.150 nan 0.000 0.490 137 P HA 0.069 nan 4.420 nan 0.000 0.266 137 P C 0.559 177.914 177.300 0.093 0.000 1.162 137 P CA 1.089 64.240 63.100 0.085 0.000 0.758 137 P CB 0.359 32.172 31.700 0.189 0.000 0.774 138 G N 1.511 110.348 108.800 0.061 0.000 2.539 138 G HA2 0.381 4.338 3.960 -0.005 0.000 0.258 138 G HA3 0.381 4.338 3.960 -0.005 0.000 0.258 138 G C -0.072 174.860 174.900 0.054 0.000 1.202 138 G CA -0.734 44.395 45.100 0.050 0.000 0.851 138 G HN 0.822 nan 8.290 nan 0.000 0.556 139 C N 0.088 119.414 119.300 0.043 0.000 2.593 139 C HA 0.714 5.171 4.460 -0.005 0.000 0.409 139 C C 1.682 176.690 174.990 0.029 0.000 1.304 139 C CA 0.069 59.109 59.018 0.037 0.000 2.007 139 C CB 0.023 27.780 27.740 0.029 0.000 2.614 139 C HN 1.994 nan 8.230 nan 0.000 0.585 140 G N 1.906 110.723 108.800 0.028 0.000 2.234 140 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.260 140 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.260 140 G C -0.196 174.718 174.900 0.024 0.000 0.987 140 G CA 0.385 45.499 45.100 0.022 0.000 0.625 140 G HN 0.891 nan 8.290 nan 0.000 0.532 141 D N 2.493 122.912 120.400 0.032 0.000 2.398 141 D HA 0.265 4.902 4.640 -0.005 0.000 0.250 141 D C 0.806 177.128 176.300 0.037 0.000 1.287 141 D CA 0.640 54.660 54.000 0.032 0.000 0.992 141 D CB 0.267 41.089 40.800 0.036 0.000 1.071 141 D HN 0.263 nan 8.370 nan 0.000 0.514 142 T N 1.304 115.874 114.554 0.027 0.000 3.728 142 T HA -0.042 4.305 4.350 -0.005 0.000 0.212 142 T C 0.878 175.595 174.700 0.028 0.000 0.931 142 T CA -0.130 61.985 62.100 0.025 0.000 2.012 142 T CB -1.244 67.634 68.868 0.018 0.000 1.163 142 T HN 0.527 nan 8.240 nan 0.000 0.690 143 T N 0.195 114.772 114.554 0.038 0.000 2.835 143 T HA -0.140 4.207 4.350 -0.005 0.000 0.469 143 T C 0.826 175.550 174.700 0.040 0.000 0.780 143 T CA -0.052 62.075 62.100 0.044 0.000 2.422 143 T CB -1.715 67.173 68.868 0.033 0.000 1.640 143 T HN 0.837 nan 8.240 nan 0.000 0.525 144 G N 1.755 110.582 108.800 0.046 0.000 2.712 144 G HA2 0.428 4.386 3.960 -0.005 0.000 0.258 144 G HA3 0.428 4.386 3.960 -0.005 0.000 0.258 144 G C 1.088 176.011 174.900 0.038 0.000 1.241 144 G CA -0.261 44.860 45.100 0.036 0.000 0.923 144 G HN 1.543 nan 8.290 nan 0.000 0.548 145 S N -1.910 113.806 115.700 0.028 0.000 2.558 145 S HA 0.274 4.741 4.470 -0.005 0.000 0.217 145 S C 0.815 175.433 174.600 0.030 0.000 0.975 145 S CA 0.570 58.786 58.200 0.027 0.000 0.912 145 S CB -0.221 62.990 63.200 0.018 0.000 0.776 145 S HN 1.294 nan 8.310 nan 0.000 0.526 146 S N -0.338 115.379 115.700 0.029 0.000 2.565 146 S HA 0.700 5.167 4.470 -0.005 0.000 0.269 146 S C -1.304 173.307 174.600 0.018 0.000 1.153 146 S CA -0.871 57.343 58.200 0.023 0.000 0.835 146 S CB 1.680 64.881 63.200 0.002 0.000 1.122 146 S HN 0.194 nan 8.310 nan 0.000 0.462 147 V N 1.568 121.481 119.914 -0.001 0.000 2.444 147 V HA 0.589 4.706 4.120 -0.005 0.000 0.294 147 V C -0.187 175.815 176.094 -0.154 0.000 1.022 147 V CA -0.449 61.824 62.300 -0.046 0.000 0.850 147 V CB 1.603 33.438 31.823 0.019 0.000 0.992 147 V HN 1.019 nan 8.190 nan 0.000 0.426 148 T N 6.677 121.137 114.554 -0.156 0.000 2.837 148 T HA 0.788 5.135 4.350 -0.005 0.000 0.285 148 T C -0.301 174.241 174.700 -0.263 0.000 0.984 148 T CA -0.110 61.873 62.100 -0.195 0.000 1.049 148 T CB 0.917 69.708 68.868 -0.128 0.000 0.947 148 T HN 0.387 nan 8.240 nan 0.000 0.472 149 L N 1.257 122.277 121.223 -0.338 0.000 2.322 149 L HA 0.955 5.292 4.340 -0.005 0.000 0.252 149 L C 0.397 177.127 176.870 -0.232 0.000 1.055 149 L CA -0.924 53.714 54.840 -0.336 0.000 0.849 149 L CB 2.387 44.147 42.059 -0.499 0.000 1.446 149 L HN 0.840 nan 8.230 nan 0.000 0.416 150 G N -0.910 107.897 108.800 0.012 0.000 2.576 150 G HA2 0.549 4.506 3.960 -0.005 0.000 0.290 150 G HA3 0.549 4.506 3.960 -0.005 0.000 0.290 150 G C -2.314 172.829 174.900 0.405 0.000 1.442 150 G CA -0.396 44.853 45.100 0.248 0.000 0.792 150 G HN 0.580 nan 8.290 nan 0.000 0.491 151 c N -0.006 118.846 118.600 0.420 0.000 2.482 151 c HA 0.643 5.210 4.570 -0.005 0.000 0.317 151 c C -0.354 173.858 174.090 0.204 0.000 1.197 151 c CA -0.605 55.865 56.329 0.235 0.000 1.432 151 c CB 0.734 43.280 42.510 0.060 0.000 2.062 151 c HN 0.790 nan 8.230 nan 0.000 0.471 152 L N 5.156 126.492 121.223 0.189 0.000 2.255 152 L HA 0.576 4.913 4.340 -0.005 0.000 0.289 152 L C -0.437 176.529 176.870 0.159 0.000 1.046 152 L CA 0.311 55.272 54.840 0.201 0.000 0.816 152 L CB 0.802 43.007 42.059 0.244 0.000 1.197 152 L HN 0.519 nan 8.230 nan 0.000 0.427 153 V N 6.399 126.395 119.914 0.136 0.000 2.304 153 V HA 0.358 4.476 4.120 -0.005 0.000 0.262 153 V C 0.120 176.330 176.094 0.193 0.000 1.061 153 V CA -0.533 61.817 62.300 0.085 0.000 0.872 153 V CB 0.132 31.962 31.823 0.011 0.000 1.077 153 V HN 0.832 nan 8.190 nan 0.000 0.480 154 K N 2.634 123.130 120.400 0.160 0.000 2.328 154 K HA 0.871 5.188 4.320 -0.005 0.000 0.246 154 K C 0.675 177.382 176.600 0.178 0.000 0.955 154 K CA -0.264 56.145 56.287 0.203 0.000 0.817 154 K CB 2.118 34.743 32.500 0.209 0.000 1.208 154 K HN 0.626 nan 8.250 nan 0.000 0.432 155 G N 0.652 109.540 108.800 0.147 0.000 2.175 155 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.244 155 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.244 155 G C -0.255 174.745 174.900 0.167 0.000 0.982 155 G CA 0.492 45.664 45.100 0.121 0.000 0.641 155 G HN 0.836 nan 8.290 nan 0.000 0.527 156 Y N -0.639 119.705 120.300 0.073 0.000 2.397 156 Y HA 0.690 5.237 4.550 -0.006 0.000 0.335 156 Y C -0.210 175.864 175.900 0.291 0.000 1.213 156 Y CA -2.015 56.123 58.100 0.064 0.000 1.391 156 Y CB 0.579 38.867 38.460 -0.286 0.000 1.293 156 Y HN 0.338 nan 8.280 nan 0.000 0.557 157 F N 6.274 126.459 119.950 0.393 0.000 2.574 157 F HA 0.598 5.122 4.527 -0.004 0.000 0.313 157 F C -2.705 173.383 175.800 0.479 0.000 1.130 157 F CA -2.805 55.444 58.000 0.414 0.000 0.936 157 F CB 2.110 41.260 39.000 0.250 0.000 1.219 157 F HN 0.471 nan 8.300 nan 0.000 0.445 158 P HA 0.103 nan 4.420 nan 0.000 0.293 158 P C -0.389 176.732 177.300 -0.298 0.000 1.298 158 P CA 0.079 62.734 63.100 -0.742 0.000 0.757 158 P CB 0.655 32.030 31.700 -0.541 0.000 1.262 159 E N -1.037 118.765 120.200 -0.663 0.000 2.502 159 E HA 0.005 4.352 4.350 -0.005 0.000 0.194 159 E C -0.021 176.547 176.600 -0.054 0.000 1.062 159 E CA -0.203 55.825 56.400 -0.620 0.000 0.867 159 E CB -0.646 28.325 29.700 -1.215 0.000 0.888 159 E HN 0.224 nan 8.360 nan 0.000 0.510 160 S N 0.575 116.261 115.700 -0.023 0.000 2.642 160 S HA 0.427 4.894 4.470 -0.005 0.000 0.309 160 S C -0.227 174.371 174.600 -0.003 0.000 1.125 160 S CA -0.921 57.270 58.200 -0.017 0.000 1.055 160 S CB 1.135 64.320 63.200 -0.025 0.000 1.157 160 S HN 0.098 nan 8.310 nan 0.000 0.513 161 V N 3.027 122.820 119.914 -0.201 0.000 2.769 161 V HA 0.669 4.786 4.120 -0.005 0.000 0.312 161 V C -0.153 175.825 176.094 -0.194 0.000 1.058 161 V CA -0.300 61.788 62.300 -0.352 0.000 0.952 161 V CB 2.412 33.699 31.823 -0.892 0.000 1.019 161 V HN 0.932 nan 8.190 nan 0.000 0.445 162 T N 3.636 118.092 114.554 -0.162 0.000 2.881 162 T HA 0.489 4.837 4.350 -0.005 0.000 0.291 162 T C -0.757 173.866 174.700 -0.128 0.000 0.990 162 T CA -0.309 61.724 62.100 -0.112 0.000 0.976 162 T CB 1.422 70.242 68.868 -0.080 0.000 0.970 162 T HN 0.362 nan 8.240 nan 0.000 0.438 163 V N 3.045 122.896 119.914 -0.106 0.000 2.481 163 V HA 0.755 4.872 4.120 -0.005 0.000 0.286 163 V C 0.462 176.476 176.094 -0.133 0.000 1.042 163 V CA -0.549 61.662 62.300 -0.148 0.000 0.928 163 V CB 1.610 33.385 31.823 -0.079 0.000 0.986 163 V HN 0.942 nan 8.190 nan 0.000 0.462 164 T N 4.645 119.048 114.554 -0.252 0.000 3.031 164 T HA 0.448 4.795 4.350 -0.005 0.000 0.305 164 T C -1.382 173.152 174.700 -0.277 0.000 0.985 164 T CA -0.355 61.650 62.100 -0.159 0.000 1.008 164 T CB 0.344 69.157 68.868 -0.092 0.000 1.005 164 T HN 0.528 nan 8.240 nan 0.000 0.444 165 W N 4.050 125.333 121.300 -0.028 0.000 2.316 165 W HA 0.416 5.073 4.660 -0.004 0.000 0.311 165 W C 0.833 177.344 176.519 -0.014 0.000 1.217 165 W CA -0.291 57.041 57.345 -0.022 0.000 1.199 165 W CB 0.392 29.835 29.460 -0.028 0.000 1.202 165 W HN 0.727 nan 8.180 nan 0.000 0.528 166 N N 2.038 120.847 118.700 0.182 0.000 2.705 166 N HA -0.239 4.498 4.740 -0.005 0.000 0.255 166 N C 0.044 175.588 175.510 0.056 0.000 1.008 166 N CA 1.348 54.464 53.050 0.110 0.000 0.742 166 N CB -1.745 36.823 38.487 0.136 0.000 0.906 166 N HN 0.479 nan 8.380 nan 0.000 0.541 167 S N -1.010 114.696 115.700 0.011 0.000 3.294 167 S HA -0.042 4.425 4.470 -0.005 0.000 0.361 167 S C 0.945 175.550 174.600 0.007 0.000 0.935 167 S CA 1.414 59.609 58.200 -0.009 0.000 1.263 167 S CB -1.585 61.606 63.200 -0.015 0.000 0.891 167 S HN 1.574 nan 8.310 nan 0.000 0.487 168 G N -0.576 108.238 108.800 0.023 0.000 2.929 168 G HA2 0.095 4.053 3.960 -0.005 0.000 0.335 168 G HA3 0.095 4.053 3.960 -0.005 0.000 0.335 168 G C 0.310 175.232 174.900 0.036 0.000 1.054 168 G CA 0.194 45.310 45.100 0.028 0.000 1.067 168 G HN 1.701 nan 8.290 nan 0.000 0.472 169 S N -0.125 115.606 115.700 0.052 0.000 4.026 169 S HA 0.104 4.571 4.470 -0.005 0.000 0.198 169 S C 0.745 175.369 174.600 0.040 0.000 1.069 169 S CA 0.460 58.686 58.200 0.044 0.000 1.200 169 S CB -0.086 63.145 63.200 0.052 0.000 1.385 169 S HN 1.149 nan 8.310 nan 0.000 0.449 170 L N 3.424 124.683 121.223 0.060 0.000 2.536 170 L HA 0.538 4.875 4.340 -0.005 0.000 0.242 170 L C 0.880 177.759 176.870 0.014 0.000 1.280 170 L CA -0.337 54.520 54.840 0.028 0.000 1.221 170 L CB 0.235 42.309 42.059 0.025 0.000 1.449 170 L HN 0.256 nan 8.230 nan 0.000 0.405 171 S N -0.501 115.201 115.700 0.003 0.000 2.436 171 S HA -0.041 4.426 4.470 -0.005 0.000 0.228 171 S C 1.181 175.750 174.600 -0.051 0.000 1.014 171 S CA 0.503 58.696 58.200 -0.012 0.000 0.950 171 S CB 0.119 63.314 63.200 -0.009 0.000 0.784 171 S HN 0.750 nan 8.310 nan 0.000 0.504 172 S N 0.915 116.582 115.700 -0.056 0.000 2.672 172 S HA 0.465 4.932 4.470 -0.005 0.000 0.276 172 S C 0.759 175.298 174.600 -0.101 0.000 1.207 172 S CA 0.065 58.217 58.200 -0.081 0.000 1.002 172 S CB 1.287 64.454 63.200 -0.056 0.000 0.998 172 S HN 0.703 nan 8.310 nan 0.000 0.542 173 S N -1.844 113.785 115.700 -0.119 0.000 3.257 173 S HA -0.165 4.302 4.470 -0.005 0.000 0.300 173 S C 0.064 174.580 174.600 -0.140 0.000 1.275 173 S CA 0.773 58.910 58.200 -0.106 0.000 1.023 173 S CB -2.687 60.462 63.200 -0.084 0.000 1.180 173 S HN 1.089 nan 8.310 nan 0.000 0.660 174 V N 2.246 122.032 119.914 -0.213 0.000 2.435 174 V HA 0.644 4.761 4.120 -0.005 0.000 0.290 174 V C -0.054 175.844 176.094 -0.327 0.000 1.030 174 V CA -0.567 61.606 62.300 -0.211 0.000 0.881 174 V CB 1.429 33.176 31.823 -0.127 0.000 0.983 174 V HN 0.547 nan 8.190 nan 0.000 0.445 175 H N 1.287 120.194 119.070 -0.272 0.000 2.609 175 H HA 0.575 5.128 4.556 -0.006 0.000 0.344 175 H C -0.149 174.863 175.328 -0.526 0.000 1.040 175 H CA -0.626 55.160 56.048 -0.437 0.000 1.216 175 H CB 1.653 31.010 29.762 -0.677 0.000 1.529 175 H HN 0.648 nan 8.280 nan 0.000 0.519 176 T N 1.733 116.095 114.554 -0.320 0.000 2.874 176 T HA 0.425 4.772 4.350 -0.005 0.000 0.321 176 T C -0.318 174.270 174.700 -0.186 0.000 1.075 176 T CA -0.817 61.166 62.100 -0.194 0.000 0.966 176 T CB -0.226 68.609 68.868 -0.056 0.000 1.001 176 T HN 0.142 nan 8.240 nan 0.000 0.476 177 F N 2.437 122.451 119.950 0.107 0.000 2.418 177 F HA 0.433 4.956 4.527 -0.007 0.000 0.341 177 F C -1.714 174.137 175.800 0.085 0.000 1.120 177 F CA -2.451 55.603 58.000 0.090 0.000 1.232 177 F CB -0.334 38.713 39.000 0.079 0.000 1.175 177 F HN 0.327 nan 8.300 nan 0.000 0.569 178 P HA -0.008 nan 4.420 nan 0.000 0.261 178 P C -0.833 176.580 177.300 0.188 0.000 1.158 178 P CA 0.225 63.435 63.100 0.183 0.000 0.758 178 P CB 0.278 32.071 31.700 0.155 0.000 0.763 179 A N 3.963 126.884 122.820 0.168 0.000 2.388 179 A HA 0.503 4.820 4.320 -0.005 0.000 0.257 179 A C 0.023 177.706 177.584 0.165 0.000 1.095 179 A CA -0.355 51.791 52.037 0.183 0.000 0.791 179 A CB -0.256 18.852 19.000 0.181 0.000 1.029 179 A HN 0.679 nan 8.150 nan 0.000 0.489 180 L N 2.158 123.459 121.223 0.131 0.000 2.427 180 L HA 0.647 4.985 4.340 -0.005 0.000 0.264 180 L C -0.614 176.266 176.870 0.017 0.000 0.989 180 L CA -1.028 53.861 54.840 0.082 0.000 0.865 180 L CB 1.210 43.302 42.059 0.055 0.000 1.209 180 L HN 0.624 nan 8.230 nan 0.000 0.430 181 L N 1.799 123.002 121.223 -0.033 0.000 2.530 181 L HA 0.320 4.657 4.340 -0.005 0.000 0.273 181 L C 0.537 177.309 176.870 -0.162 0.000 1.141 181 L CA 0.697 55.374 54.840 -0.272 0.000 0.905 181 L CB 0.419 42.125 42.059 -0.589 0.000 1.202 181 L HN 0.874 nan 8.230 nan 0.000 0.473 182 Q N 2.307 122.025 119.800 -0.136 0.000 2.985 182 Q HA 0.291 4.629 4.340 -0.005 0.000 0.318 182 Q C 0.117 176.058 176.000 -0.097 0.000 1.148 182 Q CA 0.095 55.848 55.803 -0.084 0.000 0.375 182 Q CB 0.123 28.832 28.738 -0.048 0.000 5.543 182 Q HN 0.818 nan 8.270 nan 0.000 0.322 183 S N -0.065 115.592 115.700 -0.071 0.000 3.363 183 S HA 0.401 4.868 4.470 -0.005 0.000 0.267 183 S C -0.016 174.539 174.600 -0.076 0.000 1.288 183 S CA 0.360 58.520 58.200 -0.066 0.000 0.948 183 S CB -0.064 63.112 63.200 -0.040 0.000 1.397 183 S HN 0.601 nan 8.310 nan 0.000 0.493 184 A N 2.128 124.881 122.820 -0.111 0.000 2.640 184 A HA -0.230 4.088 4.320 -0.005 0.000 0.233 184 A C 0.545 178.055 177.584 -0.123 0.000 0.621 184 A CA 1.103 53.070 52.037 -0.117 0.000 1.214 184 A CB -2.440 16.498 19.000 -0.103 0.000 1.351 184 A HN 1.056 nan 8.150 nan 0.000 0.694 185 L N -1.107 120.053 121.223 -0.106 0.000 2.540 185 L HA 0.562 4.899 4.340 -0.005 0.000 0.276 185 L C 0.002 176.687 176.870 -0.308 0.000 1.212 185 L CA -0.209 54.563 54.840 -0.112 0.000 0.893 185 L CB -0.162 41.872 42.059 -0.042 0.000 1.138 185 L HN 0.288 nan 8.230 nan 0.000 0.491 186 Y N 2.372 122.498 120.300 -0.290 0.000 2.308 186 Y HA 0.540 5.087 4.550 -0.005 0.000 0.329 186 Y C 0.634 176.255 175.900 -0.465 0.000 1.111 186 Y CA -0.371 57.438 58.100 -0.485 0.000 1.179 186 Y CB 1.824 39.711 38.460 -0.956 0.000 1.201 186 Y HN 0.657 nan 8.280 nan 0.000 0.483 187 T N 5.293 119.822 114.554 -0.040 0.000 2.881 187 T HA 0.636 4.984 4.350 -0.005 0.000 0.290 187 T C -0.672 174.132 174.700 0.173 0.000 1.000 187 T CA -0.808 61.348 62.100 0.093 0.000 0.978 187 T CB 0.781 69.702 68.868 0.089 0.000 0.997 187 T HN 0.608 nan 8.240 nan 0.000 0.443 188 M N 1.108 120.877 119.600 0.282 0.000 2.667 188 M HA 0.921 5.399 4.480 -0.005 0.000 0.286 188 M C -0.550 175.895 176.300 0.243 0.000 1.270 188 M CA -0.698 54.761 55.300 0.265 0.000 0.826 188 M CB 2.241 35.025 32.600 0.307 0.000 1.743 188 M HN 0.477 nan 8.290 nan 0.000 0.460 189 S N -0.247 115.622 115.700 0.280 0.000 2.638 189 S HA 0.921 5.388 4.470 -0.005 0.000 0.274 189 S C -1.056 173.767 174.600 0.372 0.000 1.157 189 S CA -0.430 57.948 58.200 0.297 0.000 0.826 189 S CB 1.580 64.947 63.200 0.279 0.000 1.139 189 S HN 1.266 nan 8.310 nan 0.000 0.474 190 S N 0.258 116.164 115.700 0.342 0.000 2.556 190 S HA 0.806 5.273 4.470 -0.005 0.000 0.271 190 S C -1.078 173.700 174.600 0.297 0.000 1.135 190 S CA -0.099 58.275 58.200 0.290 0.000 0.858 190 S CB 1.442 64.850 63.200 0.347 0.000 1.114 190 S HN 1.791 nan 8.310 nan 0.000 0.468 191 S N 1.933 117.683 115.700 0.085 0.000 2.568 191 S HA 0.868 5.335 4.470 -0.005 0.000 0.293 191 S C -1.286 173.060 174.600 -0.423 0.000 1.089 191 S CA -0.683 57.452 58.200 -0.109 0.000 0.945 191 S CB 1.601 64.785 63.200 -0.026 0.000 1.077 191 S HN 1.109 nan 8.310 nan 0.000 0.485 192 V N 1.766 121.275 119.914 -0.675 0.000 2.686 192 V HA 0.631 4.748 4.120 -0.005 0.000 0.306 192 V C -0.890 174.943 176.094 -0.435 0.000 1.065 192 V CA -0.191 61.681 62.300 -0.713 0.000 0.894 192 V CB 2.335 33.373 31.823 -1.310 0.000 1.004 192 V HN 1.120 nan 8.190 nan 0.000 0.424 193 T N 6.159 120.559 114.554 -0.256 0.000 2.770 193 T HA 0.551 4.898 4.350 -0.005 0.000 0.297 193 T C -0.478 174.143 174.700 -0.132 0.000 0.997 193 T CA -0.245 61.754 62.100 -0.169 0.000 0.949 193 T CB 0.912 69.730 68.868 -0.083 0.000 0.941 193 T HN 0.819 nan 8.240 nan 0.000 0.457 194 V N 2.987 122.827 119.914 -0.122 0.000 2.513 194 V HA 0.661 4.778 4.120 -0.005 0.000 0.299 194 V C -2.834 173.261 176.094 0.002 0.000 1.035 194 V CA -3.379 58.892 62.300 -0.048 0.000 0.889 194 V CB 1.212 33.019 31.823 -0.026 0.000 0.988 194 V HN 0.452 nan 8.190 nan 0.000 0.440 195 P HA 0.074 nan 4.420 nan 0.000 0.264 195 P C 0.166 177.509 177.300 0.071 0.000 1.183 195 P CA 0.505 63.627 63.100 0.037 0.000 0.763 195 P CB 0.465 32.183 31.700 0.029 0.000 0.807 196 S N 2.755 118.499 115.700 0.073 0.000 2.549 196 S HA 0.145 4.612 4.470 -0.005 0.000 0.286 196 S C 0.504 175.148 174.600 0.074 0.000 1.314 196 S CA 0.846 59.105 58.200 0.099 0.000 1.062 196 S CB -0.863 62.386 63.200 0.081 0.000 0.865 196 S HN 0.519 nan 8.310 nan 0.000 0.498 197 S N 2.227 117.976 115.700 0.081 0.000 2.990 197 S HA -0.121 4.346 4.470 -0.005 0.000 0.273 197 S C 0.884 175.517 174.600 0.055 0.000 1.323 197 S CA 1.091 59.318 58.200 0.045 0.000 1.084 197 S CB -2.000 61.216 63.200 0.027 0.000 1.323 197 S HN 0.799 nan 8.310 nan 0.000 0.682 198 T N -0.857 113.756 114.554 0.098 0.000 3.023 198 T HA 0.226 4.574 4.350 -0.005 0.000 0.249 198 T C 0.058 174.869 174.700 0.184 0.000 1.050 198 T CA 0.649 62.816 62.100 0.112 0.000 1.088 198 T CB 0.212 69.141 68.868 0.103 0.000 0.946 198 T HN 0.569 nan 8.240 nan 0.000 0.480 199 W N 2.759 124.066 121.300 0.013 0.000 2.864 199 W HA 0.470 5.128 4.660 -0.003 0.000 0.343 199 W C -2.300 174.229 176.519 0.017 0.000 1.109 199 W CA -2.248 55.109 57.345 0.019 0.000 1.192 199 W CB 1.431 30.903 29.460 0.019 0.000 1.426 199 W HN -0.263 nan 8.180 nan 0.000 0.529 200 P HA 0.012 nan 4.420 nan 0.000 0.258 200 P C 0.019 177.029 177.300 -0.483 0.000 1.319 200 P CA 0.396 62.724 63.100 -1.287 0.000 0.785 200 P CB -0.203 30.731 31.700 -1.277 0.000 1.252 201 S N -0.972 114.580 115.700 -0.247 0.000 2.707 201 S HA 0.195 4.663 4.470 -0.005 0.000 0.276 201 S C 0.931 175.531 174.600 0.001 0.000 1.179 201 S CA -0.496 57.649 58.200 -0.092 0.000 0.992 201 S CB 0.964 64.132 63.200 -0.053 0.000 1.030 201 S HN 0.147 nan 8.310 nan 0.000 0.554 202 Q N -1.026 118.792 119.800 0.030 0.000 2.139 202 Q HA -0.214 4.123 4.340 -0.005 0.000 0.176 202 Q C -0.423 175.643 176.000 0.111 0.000 0.622 202 Q CA 1.298 57.143 55.803 0.070 0.000 1.479 202 Q CB -2.444 26.345 28.738 0.084 0.000 1.676 202 Q HN 1.040 nan 8.270 nan 0.000 0.778 203 T N -0.470 114.172 114.554 0.147 0.000 0.673 203 T HA -0.091 4.256 4.350 -0.005 0.000 0.759 203 T C -0.622 174.217 174.700 0.231 0.000 0.990 203 T CA 0.519 62.735 62.100 0.194 0.000 4.006 203 T CB -0.177 68.759 68.868 0.113 0.000 2.263 203 T HN 0.390 nan 8.240 nan 0.000 0.391 204 V N 5.585 125.695 119.914 0.326 0.000 2.459 204 V HA 0.771 4.889 4.120 -0.005 0.000 0.295 204 V C 0.147 176.398 176.094 0.261 0.000 1.029 204 V CA 0.022 62.494 62.300 0.286 0.000 0.874 204 V CB 2.260 34.236 31.823 0.254 0.000 0.985 204 V HN 1.016 nan 8.190 nan 0.000 0.438 205 T N 5.661 120.332 114.554 0.195 0.000 2.886 205 T HA 0.418 4.765 4.350 -0.005 0.000 0.292 205 T C -0.560 174.023 174.700 -0.196 0.000 1.012 205 T CA -0.384 61.737 62.100 0.036 0.000 0.982 205 T CB 1.067 69.940 68.868 0.007 0.000 1.018 205 T HN 1.020 nan 8.240 nan 0.000 0.451 206 c N 1.773 120.065 118.600 -0.514 0.000 2.329 206 c HA 0.848 5.415 4.570 -0.005 0.000 0.329 206 c C 0.182 173.967 174.090 -0.509 0.000 1.275 206 c CA -0.748 55.000 56.329 -0.968 0.000 1.726 206 c CB -0.070 41.456 42.510 -1.639 0.000 2.291 206 c HN 0.736 nan 8.230 nan 0.000 0.514 207 S N 3.064 118.505 115.700 -0.431 0.000 2.438 207 S HA 0.558 5.025 4.470 -0.005 0.000 0.316 207 S C -0.177 174.274 174.600 -0.248 0.000 1.084 207 S CA -0.428 57.616 58.200 -0.260 0.000 1.107 207 S CB 1.109 64.204 63.200 -0.176 0.000 0.981 207 S HN 0.763 nan 8.310 nan 0.000 0.466 208 V N 2.790 122.579 119.914 -0.208 0.000 2.394 208 V HA 0.738 4.855 4.120 -0.005 0.000 0.282 208 V C 0.137 176.147 176.094 -0.139 0.000 1.031 208 V CA -0.681 61.506 62.300 -0.188 0.000 0.881 208 V CB 1.197 32.903 31.823 -0.194 0.000 0.982 208 V HN 0.934 nan 8.190 nan 0.000 0.451 209 A N 3.416 126.158 122.820 -0.129 0.000 2.323 209 A HA 0.497 4.814 4.320 -0.005 0.000 0.305 209 A C -0.413 177.148 177.584 -0.038 0.000 1.275 209 A CA -0.443 51.546 52.037 -0.079 0.000 0.804 209 A CB 0.169 19.127 19.000 -0.070 0.000 1.152 209 A HN 0.990 nan 8.150 nan 0.000 0.487 210 H N 4.868 123.854 119.070 -0.141 0.000 2.628 210 H HA 0.244 4.798 4.556 -0.005 0.000 0.250 210 H C -1.978 173.305 175.328 -0.075 0.000 1.442 210 H CA -2.190 53.779 56.048 -0.133 0.000 1.282 210 H CB 0.971 30.652 29.762 -0.136 0.000 1.487 210 H HN 0.409 nan 8.280 nan 0.000 0.544 211 P HA -0.207 nan 4.420 nan 0.000 0.216 211 P C 1.424 178.611 177.300 -0.188 0.000 1.150 211 P CA 1.643 64.674 63.100 -0.115 0.000 0.843 211 P CB 0.266 31.920 31.700 -0.076 0.000 0.787 212 A N 0.256 122.883 122.820 -0.321 0.000 1.873 212 A HA -0.232 4.086 4.320 -0.005 0.000 0.218 212 A C 2.306 179.752 177.584 -0.230 0.000 1.193 212 A CA 2.714 54.587 52.037 -0.272 0.000 0.629 212 A CB -1.691 17.121 19.000 -0.313 0.000 0.826 212 A HN 0.363 nan 8.150 nan 0.000 0.447 213 S N -1.353 114.143 115.700 -0.340 0.000 2.603 213 S HA 0.188 4.655 4.470 -0.005 0.000 0.220 213 S C 0.581 175.143 174.600 -0.064 0.000 0.967 213 S CA 0.861 58.989 58.200 -0.121 0.000 0.920 213 S CB -0.617 62.580 63.200 -0.006 0.000 0.773 213 S HN 0.971 nan 8.310 nan 0.000 0.529 214 S N 0.669 116.318 115.700 -0.084 0.000 3.682 214 S HA -0.128 4.339 4.470 -0.005 0.000 0.354 214 S C 0.176 174.761 174.600 -0.025 0.000 1.034 214 S CA 0.886 59.058 58.200 -0.047 0.000 1.084 214 S CB -2.431 60.749 63.200 -0.032 0.000 0.903 214 S HN 0.768 nan 8.310 nan 0.000 0.470 215 T N 1.772 116.317 114.554 -0.016 0.000 2.934 215 T HA 0.635 4.982 4.350 -0.005 0.000 0.283 215 T C 0.320 175.008 174.700 -0.020 0.000 1.005 215 T CA -0.276 61.823 62.100 -0.002 0.000 1.041 215 T CB 1.685 70.574 68.868 0.036 0.000 1.042 215 T HN 0.205 nan 8.240 nan 0.000 0.505 216 T N 1.986 116.521 114.554 -0.031 0.000 3.755 216 T HA 0.366 4.713 4.350 -0.005 0.000 0.327 216 T C -1.031 173.637 174.700 -0.053 0.000 0.801 216 T CA -0.409 61.663 62.100 -0.046 0.000 1.026 216 T CB 0.505 69.350 68.868 -0.039 0.000 1.040 216 T HN 0.340 nan 8.240 nan 0.000 0.470 217 V N 3.266 123.136 119.914 -0.074 0.000 2.581 217 V HA 0.637 4.754 4.120 -0.005 0.000 0.303 217 V C -0.771 175.263 176.094 -0.100 0.000 1.041 217 V CA -0.845 61.406 62.300 -0.082 0.000 0.907 217 V CB 2.125 33.890 31.823 -0.098 0.000 0.994 217 V HN 0.713 nan 8.190 nan 0.000 0.442 218 D N 3.593 123.942 120.400 -0.085 0.000 2.505 218 D HA 0.396 5.033 4.640 -0.005 0.000 0.250 218 D C -0.602 175.651 176.300 -0.077 0.000 1.164 218 D CA -0.567 53.375 54.000 -0.096 0.000 0.870 218 D CB 1.870 42.628 40.800 -0.071 0.000 1.160 218 D HN 0.259 nan 8.370 nan 0.000 0.549 219 K N 1.841 122.180 120.400 -0.102 0.000 2.293 219 K HA 0.274 4.591 4.320 -0.005 0.000 0.267 219 K C 0.220 176.805 176.600 -0.024 0.000 1.010 219 K CA -0.702 55.554 56.287 -0.052 0.000 0.875 219 K CB 2.321 34.791 32.500 -0.050 0.000 1.106 219 K HN 0.379 nan 8.250 nan 0.000 0.450 220 K N 3.004 123.423 120.400 0.032 0.000 2.118 220 K HA 0.359 4.676 4.320 -0.005 0.000 0.267 220 K C -0.173 176.517 176.600 0.149 0.000 0.991 220 K CA -0.681 55.658 56.287 0.087 0.000 0.916 220 K CB 0.783 33.336 32.500 0.089 0.000 1.041 220 K HN 0.143 nan 8.250 nan 0.000 0.455 221 L N 0.000 121.362 121.223 0.232 0.000 2.949 221 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 221 L CA 0.000 55.025 54.840 0.308 0.000 0.813 221 L CB 0.000 42.202 42.059 0.238 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502