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 1bj1_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGYTFT NYGMNWVRQA PGKGLEWVGW DATA SEQUENCE INTYTGEPTY AADFKRRFTF SLDTSKSTAY LQMNSLRAED TAVYYcAKYP DATA SEQUENCE HYYGSSHWYF DVWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGC DATA SEQUENCE LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG DATA SEQUENCE TQTYICNVNH KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.647 176.600 0.079 0.000 1.382 1 E CA 0.000 56.432 56.400 0.053 0.000 0.976 1 E CB 0.000 29.725 29.700 0.041 0.000 0.812 2 V N 5.065 125.027 119.914 0.080 0.000 2.479 2 V HA 0.123 4.241 4.120 -0.005 0.000 0.281 2 V C 0.244 176.398 176.094 0.100 0.000 1.031 2 V CA 0.679 63.048 62.300 0.115 0.000 1.038 2 V CB 0.529 32.359 31.823 0.011 0.000 0.981 2 V HN 0.593 nan 8.190 nan 0.000 0.478 3 Q N 4.661 124.549 119.800 0.147 0.000 2.391 3 Q HA 0.752 5.089 4.340 -0.005 0.000 0.279 3 Q C -2.144 173.936 176.000 0.133 0.000 1.028 3 Q CA -1.142 54.729 55.803 0.114 0.000 0.836 3 Q CB 2.308 31.095 28.738 0.081 0.000 1.414 3 Q HN 0.398 nan 8.270 nan 0.000 0.397 4 L N 1.561 122.847 121.223 0.104 0.000 2.356 4 L HA 0.607 4.944 4.340 -0.005 0.000 0.277 4 L C -1.060 175.849 176.870 0.065 0.000 0.996 4 L CA -0.675 54.216 54.840 0.084 0.000 0.822 4 L CB 2.206 44.303 42.059 0.062 0.000 1.256 4 L HN 0.639 nan 8.230 nan 0.000 0.413 5 V N 2.940 122.880 119.914 0.042 0.000 2.487 5 V HA 0.513 4.630 4.120 -0.005 0.000 0.298 5 V C -0.167 175.952 176.094 0.041 0.000 1.028 5 V CA -0.818 61.507 62.300 0.042 0.000 0.860 5 V CB 1.878 33.717 31.823 0.027 0.000 0.991 5 V HN 0.705 nan 8.190 nan 0.000 0.427 6 E N 2.541 122.778 120.200 0.061 0.000 2.222 6 E HA 0.827 5.174 4.350 -0.005 0.000 0.267 6 E C -0.607 176.032 176.600 0.065 0.000 0.963 6 E CA -0.557 55.895 56.400 0.086 0.000 0.837 6 E CB 2.146 31.919 29.700 0.122 0.000 1.183 6 E HN 0.814 nan 8.360 nan 0.000 0.403 7 S N -0.833 114.912 115.700 0.075 0.000 2.615 7 S HA 0.702 5.169 4.470 -0.005 0.000 0.269 7 S C 0.397 175.019 174.600 0.038 0.000 1.161 7 S CA -0.371 57.854 58.200 0.042 0.000 0.817 7 S CB 1.589 64.807 63.200 0.029 0.000 1.131 7 S HN 0.886 nan 8.310 nan 0.000 0.467 8 G N -0.521 108.281 108.800 0.003 0.000 2.184 8 G HA2 0.090 4.047 3.960 -0.005 0.000 0.206 8 G HA3 0.090 4.047 3.960 -0.005 0.000 0.206 8 G C 0.648 175.517 174.900 -0.052 0.000 0.995 8 G CA 0.146 45.232 45.100 -0.023 0.000 0.651 8 G HN 1.492 nan 8.290 nan 0.000 0.511 9 G N -0.447 108.328 108.800 -0.041 0.000 2.631 9 G HA2 0.752 4.709 3.960 -0.005 0.000 0.271 9 G HA3 0.752 4.709 3.960 -0.005 0.000 0.271 9 G C 0.798 175.662 174.900 -0.060 0.000 1.302 9 G CA 1.167 46.236 45.100 -0.051 0.000 1.002 9 G HN 1.936 nan 8.290 nan 0.000 0.519 10 G N -2.018 106.747 108.800 -0.058 0.000 2.331 10 G HA2 0.118 4.075 3.960 -0.005 0.000 0.402 10 G HA3 0.118 4.075 3.960 -0.005 0.000 0.402 10 G C -0.720 174.152 174.900 -0.047 0.000 1.275 10 G CA -0.587 44.473 45.100 -0.066 0.000 1.003 10 G HN 0.835 nan 8.290 nan 0.000 0.500 11 L N 0.186 121.388 121.223 -0.035 0.000 2.453 11 L HA 0.605 4.942 4.340 -0.005 0.000 0.272 11 L C 0.193 177.072 176.870 0.015 0.000 1.182 11 L CA -0.272 54.575 54.840 0.011 0.000 0.858 11 L CB 1.017 43.113 42.059 0.062 0.000 1.120 11 L HN 0.824 nan 8.230 nan 0.000 0.474 12 V N 4.964 124.896 119.914 0.029 0.000 2.888 12 V HA 0.315 4.432 4.120 -0.005 0.000 0.309 12 V C -0.541 175.576 176.094 0.038 0.000 1.114 12 V CA -0.614 61.693 62.300 0.012 0.000 0.940 12 V CB 2.398 34.205 31.823 -0.026 0.000 1.021 12 V HN 0.822 nan 8.190 nan 0.000 0.426 13 Q N 5.024 124.842 119.800 0.030 0.000 2.306 13 Q HA 0.379 4.716 4.340 -0.005 0.000 0.241 13 Q C -2.433 173.586 176.000 0.031 0.000 0.948 13 Q CA -1.650 54.176 55.803 0.039 0.000 0.886 13 Q CB 1.048 29.803 28.738 0.029 0.000 1.227 13 Q HN 0.535 nan 8.270 nan 0.000 0.457 14 P HA -0.018 nan 4.420 nan 0.000 0.267 14 P C 0.331 177.643 177.300 0.021 0.000 1.205 14 P CA 0.910 64.031 63.100 0.035 0.000 0.765 14 P CB 0.403 32.126 31.700 0.039 0.000 0.828 15 G N 1.926 110.736 108.800 0.018 0.000 2.194 15 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.236 15 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.236 15 G C 0.596 175.491 174.900 -0.007 0.000 0.987 15 G CA -0.214 44.890 45.100 0.007 0.000 0.635 15 G HN 0.869 nan 8.290 nan 0.000 0.520 16 G N -0.245 108.548 108.800 -0.011 0.000 2.588 16 G HA2 0.626 4.584 3.960 -0.005 0.000 0.281 16 G HA3 0.626 4.584 3.960 -0.005 0.000 0.281 16 G C 0.069 174.935 174.900 -0.057 0.000 1.236 16 G CA 0.729 45.811 45.100 -0.030 0.000 0.969 16 G HN 0.940 nan 8.290 nan 0.000 0.504 17 S N -1.313 114.341 115.700 -0.076 0.000 2.648 17 S HA 0.789 5.256 4.470 -0.005 0.000 0.305 17 S C -0.720 173.800 174.600 -0.134 0.000 1.094 17 S CA -0.571 57.558 58.200 -0.117 0.000 0.983 17 S CB 1.737 64.871 63.200 -0.110 0.000 1.101 17 S HN 0.496 nan 8.310 nan 0.000 0.514 18 L N 0.986 122.097 121.223 -0.186 0.000 2.582 18 L HA 0.551 4.888 4.340 -0.005 0.000 0.257 18 L C -1.272 175.458 176.870 -0.233 0.000 0.974 18 L CA -0.478 54.247 54.840 -0.191 0.000 0.851 18 L CB 2.422 44.353 42.059 -0.213 0.000 1.424 18 L HN 0.614 nan 8.230 nan 0.000 0.412 19 R N 3.160 123.546 120.500 -0.191 0.000 2.476 19 R HA 0.633 4.970 4.340 -0.005 0.000 0.305 19 R C -1.681 174.543 176.300 -0.126 0.000 0.965 19 R CA -0.564 55.425 56.100 -0.184 0.000 0.867 19 R CB 1.418 31.617 30.300 -0.168 0.000 1.176 19 R HN 0.547 nan 8.270 nan 0.000 0.447 20 L N 2.725 123.851 121.223 -0.161 0.000 2.379 20 L HA 0.503 4.840 4.340 -0.005 0.000 0.269 20 L C 0.186 177.130 176.870 0.122 0.000 1.084 20 L CA -0.648 54.153 54.840 -0.066 0.000 0.802 20 L CB 1.807 43.764 42.059 -0.171 0.000 1.175 20 L HN 0.723 nan 8.230 nan 0.000 0.448 21 S N 0.452 116.276 115.700 0.207 0.000 2.570 21 S HA 0.516 4.983 4.470 -0.005 0.000 0.286 21 S C -0.962 173.765 174.600 0.211 0.000 1.099 21 S CA -0.814 57.523 58.200 0.229 0.000 0.913 21 S CB 1.914 65.244 63.200 0.215 0.000 1.085 21 S HN 0.706 nan 8.310 nan 0.000 0.480 22 c N 3.152 121.828 118.600 0.126 0.000 2.386 22 c HA 0.808 5.375 4.570 -0.005 0.000 0.318 22 c C 0.342 174.382 174.090 -0.084 0.000 1.128 22 c CA -0.145 56.206 56.329 0.036 0.000 1.438 22 c CB -0.814 41.661 42.510 -0.060 0.000 1.987 22 c HN 1.143 nan 8.230 nan 0.000 0.426 23 A N 4.990 127.765 122.820 -0.076 0.000 2.269 23 A HA 0.723 5.040 4.320 -0.005 0.000 0.302 23 A C 0.467 178.003 177.584 -0.080 0.000 1.266 23 A CA 0.166 52.125 52.037 -0.129 0.000 0.894 23 A CB 0.302 19.247 19.000 -0.092 0.000 1.147 23 A HN 1.584 nan 8.150 nan 0.000 0.537 24 A N 2.752 125.497 122.820 -0.124 0.000 2.293 24 A HA 0.831 5.148 4.320 -0.005 0.000 0.302 24 A C 0.432 177.963 177.584 -0.087 0.000 1.119 24 A CA 0.217 52.249 52.037 -0.007 0.000 0.823 24 A CB 0.475 19.534 19.000 0.098 0.000 1.097 24 A HN 2.082 nan 8.150 nan 0.000 0.491 25 S N -0.739 114.964 115.700 0.005 0.000 2.547 25 S HA 0.656 5.123 4.470 -0.005 0.000 0.270 25 S C 0.216 174.880 174.600 0.107 0.000 1.150 25 S CA 0.178 58.367 58.200 -0.017 0.000 0.850 25 S CB 1.001 64.201 63.200 -0.000 0.000 1.118 25 S HN 2.641 nan 8.310 nan 0.000 0.461 26 G N 0.251 109.097 108.800 0.077 0.000 2.141 26 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.242 26 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.242 26 G C -0.295 174.772 174.900 0.279 0.000 0.982 26 G CA 0.986 46.181 45.100 0.158 0.000 0.662 26 G HN 2.266 nan 8.290 nan 0.000 0.527 27 Y N -2.934 117.419 120.300 0.089 0.000 2.779 27 Y HA 0.655 5.203 4.550 -0.004 0.000 0.340 27 Y C -0.272 175.736 175.900 0.180 0.000 1.252 27 Y CA -0.853 57.327 58.100 0.133 0.000 1.072 27 Y CB 0.242 38.775 38.460 0.122 0.000 1.343 27 Y HN 0.193 nan 8.280 nan 0.000 0.450 28 T N 3.766 118.458 114.554 0.230 0.000 2.738 28 T HA 0.106 4.453 4.350 -0.005 0.000 0.294 28 T C 0.570 175.349 174.700 0.131 0.000 0.914 28 T CA -0.123 62.047 62.100 0.117 0.000 1.052 28 T CB -0.151 68.822 68.868 0.175 0.000 0.897 28 T HN 0.631 nan 8.240 nan 0.000 0.522 29 F N 4.101 123.884 119.950 -0.278 0.000 2.111 29 F HA -0.247 4.278 4.527 -0.004 0.000 0.300 29 F C 2.430 178.318 175.800 0.147 0.000 1.088 29 F CA 2.188 60.092 58.000 -0.160 0.000 1.243 29 F CB -0.599 38.298 39.000 -0.172 0.000 0.996 29 F HN 0.593 nan 8.300 nan 0.000 0.483 30 T N -2.508 112.093 114.554 0.078 0.000 3.160 30 T HA -0.008 4.339 4.350 -0.005 0.000 0.257 30 T C 1.396 176.129 174.700 0.055 0.000 1.147 30 T CA 0.726 62.840 62.100 0.024 0.000 1.064 30 T CB -0.522 68.455 68.868 0.182 0.000 0.949 30 T HN 0.225 nan 8.240 nan 0.000 0.526 31 N N 0.442 119.164 118.700 0.037 0.000 2.422 31 N HA 0.160 4.898 4.740 -0.005 0.000 0.181 31 N C -0.903 174.294 175.510 -0.523 0.000 1.080 31 N CA 0.318 53.216 53.050 -0.253 0.000 0.893 31 N CB 0.136 38.412 38.487 -0.353 0.000 0.973 31 N HN 0.555 nan 8.380 nan 0.000 0.456 32 Y N -0.723 119.631 120.300 0.090 0.000 2.457 32 Y HA 0.551 5.097 4.550 -0.006 0.000 0.343 32 Y C 0.899 176.855 175.900 0.093 0.000 0.994 32 Y CA -1.546 56.612 58.100 0.096 0.000 1.031 32 Y CB 1.152 39.650 38.460 0.063 0.000 1.246 32 Y HN -0.195 nan 8.280 nan 0.000 0.449 33 G N 1.522 110.550 108.800 0.380 0.000 2.614 33 G HA2 0.349 4.307 3.960 -0.005 0.000 0.239 33 G HA3 0.349 4.307 3.960 -0.005 0.000 0.239 33 G C -0.838 174.144 174.900 0.137 0.000 1.240 33 G CA -0.329 45.015 45.100 0.406 0.000 0.842 33 G HN 0.478 nan 8.290 nan 0.000 0.584 34 M N 1.357 120.984 119.600 0.045 0.000 2.321 34 M HA 0.358 4.835 4.480 -0.005 0.000 0.315 34 M C -0.500 175.608 176.300 -0.321 0.000 1.052 34 M CA -0.766 54.408 55.300 -0.210 0.000 0.936 34 M CB 1.362 33.843 32.600 -0.199 0.000 1.639 34 M HN 0.545 nan 8.290 nan 0.000 0.433 35 N N 2.858 121.228 118.700 -0.551 0.000 2.432 35 N HA 0.509 5.247 4.740 -0.005 0.000 0.292 35 N C -1.780 173.263 175.510 -0.778 0.000 1.193 35 N CA -0.304 52.423 53.050 -0.538 0.000 0.878 35 N CB 1.544 39.686 38.487 -0.575 0.000 1.252 35 N HN 0.614 nan 8.380 nan 0.000 0.520 36 W N 0.521 121.509 121.300 -0.521 0.000 2.683 36 W HA 0.527 5.184 4.660 -0.004 0.000 0.329 36 W C -0.768 175.591 176.519 -0.267 0.000 1.037 36 W CA -0.544 56.598 57.345 -0.339 0.000 1.232 36 W CB 1.445 30.720 29.460 -0.309 0.000 1.390 36 W HN -0.019 nan 8.180 nan 0.000 0.465 37 V N 3.973 123.954 119.914 0.112 0.000 2.789 37 V HA 0.647 4.765 4.120 -0.005 0.000 0.311 37 V C -0.293 175.952 176.094 0.251 0.000 1.073 37 V CA -1.295 61.098 62.300 0.156 0.000 0.921 37 V CB 2.021 33.930 31.823 0.143 0.000 1.009 37 V HN 0.585 nan 8.190 nan 0.000 0.426 38 R N 2.884 123.452 120.500 0.114 0.000 2.854 38 R HA 0.844 5.181 4.340 -0.005 0.000 0.271 38 R C -1.149 175.172 176.300 0.035 0.000 0.994 38 R CA -0.904 55.130 56.100 -0.110 0.000 0.945 38 R CB 2.349 32.298 30.300 -0.585 0.000 1.194 38 R HN 0.653 nan 8.270 nan 0.000 0.476 39 Q N 1.958 121.750 119.800 -0.014 0.000 2.374 39 Q HA 0.421 4.758 4.340 -0.005 0.000 0.250 39 Q C -1.385 174.630 176.000 0.025 0.000 0.918 39 Q CA -0.505 55.344 55.803 0.076 0.000 0.778 39 Q CB 2.088 30.938 28.738 0.187 0.000 1.328 39 Q HN 0.883 nan 8.270 nan 0.000 0.445 40 A N 4.535 127.378 122.820 0.039 0.000 2.448 40 A HA 0.425 4.742 4.320 -0.005 0.000 0.239 40 A C -2.269 175.351 177.584 0.060 0.000 1.080 40 A CA -0.874 51.193 52.037 0.049 0.000 0.779 40 A CB -0.242 18.802 19.000 0.074 0.000 1.026 40 A HN 0.590 nan 8.150 nan 0.000 0.499 41 P HA 0.212 nan 4.420 nan 0.000 0.260 41 P C 0.916 178.257 177.300 0.068 0.000 1.185 41 P CA 2.005 65.144 63.100 0.065 0.000 0.763 41 P CB 0.370 32.112 31.700 0.071 0.000 0.776 42 G N 2.135 110.974 108.800 0.064 0.000 2.155 42 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.257 42 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.257 42 G C 0.272 175.209 174.900 0.062 0.000 0.983 42 G CA 0.226 45.362 45.100 0.062 0.000 0.676 42 G HN 0.513 nan 8.290 nan 0.000 0.528 43 K N -0.593 119.848 120.400 0.067 0.000 2.296 43 K HA 0.663 4.980 4.320 -0.005 0.000 0.243 43 K C 1.213 177.859 176.600 0.078 0.000 1.082 43 K CA -0.523 55.806 56.287 0.071 0.000 0.929 43 K CB 0.762 33.307 32.500 0.075 0.000 1.353 43 K HN 0.198 nan 8.250 nan 0.000 0.536 44 G N 0.340 109.191 108.800 0.086 0.000 2.508 44 G HA2 0.404 4.361 3.960 -0.005 0.000 0.278 44 G HA3 0.404 4.361 3.960 -0.005 0.000 0.278 44 G C -0.581 174.394 174.900 0.124 0.000 1.389 44 G CA -0.693 44.466 45.100 0.097 0.000 1.050 44 G HN 0.260 nan 8.290 nan 0.000 0.522 45 L N -0.238 121.073 121.223 0.146 0.000 2.322 45 L HA 0.527 4.865 4.340 -0.005 0.000 0.279 45 L C -0.058 176.945 176.870 0.222 0.000 1.036 45 L CA -0.418 54.538 54.840 0.193 0.000 0.807 45 L CB 1.827 44.017 42.059 0.218 0.000 1.226 45 L HN 0.598 nan 8.230 nan 0.000 0.433 46 E N 2.288 122.633 120.200 0.241 0.000 2.260 46 E HA 0.142 4.489 4.350 -0.005 0.000 0.266 46 E C -1.727 175.068 176.600 0.325 0.000 0.887 46 E CA -0.752 55.821 56.400 0.287 0.000 0.777 46 E CB 1.426 31.289 29.700 0.273 0.000 1.205 46 E HN 0.487 nan 8.360 nan 0.000 0.414 47 W N 5.680 127.087 121.300 0.179 0.000 2.266 47 W HA 0.198 4.856 4.660 -0.003 0.000 0.317 47 W C -0.008 176.609 176.519 0.163 0.000 1.310 47 W CA -0.124 57.301 57.345 0.134 0.000 1.207 47 W CB 1.129 30.697 29.460 0.179 0.000 1.199 47 W HN 0.432 nan 8.180 nan 0.000 0.544 48 V N 5.648 125.401 119.914 -0.267 0.000 2.685 48 V HA 0.419 4.536 4.120 -0.005 0.000 0.244 48 V C 1.187 177.032 176.094 -0.416 0.000 1.054 48 V CA 1.293 63.343 62.300 -0.416 0.000 1.076 48 V CB -0.796 30.846 31.823 -0.301 0.000 0.725 48 V HN 0.903 nan 8.190 nan 0.000 0.467 49 G N -0.994 107.165 108.800 -1.068 0.000 2.345 49 G HA2 0.282 4.239 3.960 -0.005 0.000 0.285 49 G HA3 0.282 4.239 3.960 -0.005 0.000 0.285 49 G C -2.135 172.351 174.900 -0.691 0.000 1.297 49 G CA -0.221 44.202 45.100 -1.129 0.000 0.875 49 G HN 0.478 nan 8.290 nan 0.000 0.506 50 W N -0.778 120.283 121.300 -0.399 0.000 3.074 50 W HA 0.818 5.476 4.660 -0.003 0.000 0.332 50 W C -2.132 174.292 176.519 -0.157 0.000 1.253 50 W CA -1.604 55.558 57.345 -0.304 0.000 1.180 50 W CB 1.023 30.475 29.460 -0.013 0.000 1.445 50 W HN 0.888 nan 8.180 nan 0.000 0.573 51 I N 2.954 123.326 120.570 -0.329 0.000 2.582 51 I HA 0.291 4.459 4.170 -0.005 0.000 0.292 51 I C -0.605 175.341 176.117 -0.285 0.000 1.066 51 I CA -0.729 60.296 61.300 -0.459 0.000 1.053 51 I CB 1.835 39.744 38.000 -0.152 0.000 1.241 51 I HN 0.439 nan 8.210 nan 0.000 0.421 52 N N 4.702 123.138 118.700 -0.439 0.000 2.399 52 N HA 0.034 4.771 4.740 -0.005 0.000 0.259 52 N C 0.813 176.327 175.510 0.005 0.000 1.160 52 N CA 0.245 53.277 53.050 -0.030 0.000 0.946 52 N CB 1.065 39.521 38.487 -0.052 0.000 1.156 52 N HN 0.750 nan 8.380 nan 0.000 0.489 53 T N 1.166 115.723 114.554 0.004 0.000 3.163 53 T HA -0.080 4.268 4.350 -0.005 0.000 0.260 53 T C 1.241 175.956 174.700 0.025 0.000 1.156 53 T CA 0.593 62.616 62.100 -0.128 0.000 1.072 53 T CB -0.315 68.228 68.868 -0.543 0.000 0.937 53 T HN 0.566 nan 8.240 nan 0.000 0.528 54 Y N 1.805 122.080 120.300 -0.042 0.000 2.522 54 Y HA 0.168 4.716 4.550 -0.003 0.000 0.277 54 Y C 2.535 178.436 175.900 0.003 0.000 1.104 54 Y CA 1.072 59.164 58.100 -0.014 0.000 1.260 54 Y CB 0.492 38.948 38.460 -0.006 0.000 1.151 54 Y HN 0.387 nan 8.280 nan 0.000 0.539 55 T N -4.737 109.874 114.554 0.095 0.000 2.971 55 T HA 0.372 4.719 4.350 -0.005 0.000 0.252 55 T C 1.657 176.353 174.700 -0.006 0.000 1.022 55 T CA 0.597 62.707 62.100 0.016 0.000 0.980 55 T CB 0.286 69.192 68.868 0.064 0.000 1.044 55 T HN 0.446 nan 8.240 nan 0.000 0.501 56 G N 1.593 110.390 108.800 -0.004 0.000 2.195 56 G HA2 -0.222 3.736 3.960 -0.005 0.000 0.246 56 G HA3 -0.222 3.736 3.960 -0.005 0.000 0.246 56 G C -0.217 174.660 174.900 -0.038 0.000 0.984 56 G CA -0.044 45.055 45.100 -0.002 0.000 0.633 56 G HN 0.668 nan 8.290 nan 0.000 0.525 57 E N 2.574 122.727 120.200 -0.078 0.000 2.351 57 E HA 0.382 4.729 4.350 -0.005 0.000 0.266 57 E C -2.109 174.315 176.600 -0.294 0.000 1.031 57 E CA -0.984 55.337 56.400 -0.132 0.000 0.911 57 E CB 1.203 30.838 29.700 -0.107 0.000 0.986 57 E HN 0.368 nan 8.360 nan 0.000 0.446 58 P HA 0.244 nan 4.420 nan 0.000 0.292 58 P C -0.908 176.123 177.300 -0.449 0.000 1.300 58 P CA -0.713 62.162 63.100 -0.374 0.000 0.900 58 P CB 1.754 33.333 31.700 -0.201 0.000 1.139 59 T N 1.986 116.177 114.554 -0.604 0.000 2.928 59 T HA 0.476 4.823 4.350 -0.005 0.000 0.296 59 T C -0.979 173.513 174.700 -0.346 0.000 1.000 59 T CA -0.100 61.820 62.100 -0.299 0.000 0.989 59 T CB 0.344 69.201 68.868 -0.018 0.000 1.005 59 T HN 0.169 nan 8.240 nan 0.000 0.442 60 Y N 1.051 121.362 120.300 0.018 0.000 2.446 60 Y HA 0.683 5.230 4.550 -0.004 0.000 0.338 60 Y C 0.611 176.575 175.900 0.106 0.000 1.055 60 Y CA -1.330 56.759 58.100 -0.018 0.000 1.101 60 Y CB 1.080 39.468 38.460 -0.121 0.000 1.221 60 Y HN 0.767 nan 8.280 nan 0.000 0.460 61 A N 1.240 124.248 122.820 0.313 0.000 2.425 61 A HA 0.490 4.807 4.320 -0.005 0.000 0.249 61 A C 1.394 179.131 177.584 0.256 0.000 1.084 61 A CA 0.152 52.431 52.037 0.403 0.000 0.781 61 A CB -0.051 19.284 19.000 0.558 0.000 1.019 61 A HN 1.090 nan 8.150 nan 0.000 0.490 62 A N 1.783 124.692 122.820 0.149 0.000 1.940 62 A HA -0.235 4.082 4.320 -0.005 0.000 0.221 62 A C 1.432 178.936 177.584 -0.133 0.000 1.190 62 A CA 2.140 54.191 52.037 0.022 0.000 0.647 62 A CB -0.679 18.331 19.000 0.018 0.000 0.821 62 A HN 0.836 nan 8.150 nan 0.000 0.457 63 D N -1.466 118.752 120.400 -0.302 0.000 2.384 63 D HA -0.083 4.554 4.640 -0.005 0.000 0.222 63 D C 0.662 176.454 176.300 -0.847 0.000 0.976 63 D CA 0.946 54.581 54.000 -0.607 0.000 0.915 63 D CB -0.229 40.059 40.800 -0.855 0.000 0.896 63 D HN 0.607 nan 8.370 nan 0.000 0.523 64 F N 0.131 119.927 119.950 -0.256 0.000 2.728 64 F HA 0.186 4.710 4.527 -0.005 0.000 0.314 64 F C 2.044 177.557 175.800 -0.479 0.000 1.094 64 F CA -0.544 57.145 58.000 -0.519 0.000 1.217 64 F CB 0.250 38.894 39.000 -0.593 0.000 1.056 64 F HN -0.317 nan 8.300 nan 0.000 0.577 65 K N 1.405 121.659 120.400 -0.244 0.000 2.044 65 K HA -0.190 4.127 4.320 -0.005 0.000 0.210 65 K C 2.273 178.628 176.600 -0.408 0.000 1.049 65 K CA 1.353 57.371 56.287 -0.447 0.000 0.927 65 K CB -0.277 32.093 32.500 -0.217 0.000 0.713 65 K HN 0.239 nan 8.250 nan 0.000 0.443 66 R N 0.277 120.636 120.500 -0.236 0.000 2.075 66 R HA -0.054 4.283 4.340 -0.005 0.000 0.232 66 R C 1.902 178.147 176.300 -0.091 0.000 1.126 66 R CA 1.528 57.536 56.100 -0.153 0.000 0.963 66 R CB 0.094 30.329 30.300 -0.108 0.000 0.858 66 R HN 0.084 nan 8.270 nan 0.000 0.435 67 R N -1.467 119.037 120.500 0.006 0.000 2.365 67 R HA 0.168 4.505 4.340 -0.005 0.000 0.223 67 R C -0.526 175.992 176.300 0.364 0.000 0.899 67 R CA -0.249 55.959 56.100 0.180 0.000 1.059 67 R CB 0.625 31.097 30.300 0.286 0.000 1.086 67 R HN 0.003 nan 8.270 nan 0.000 0.522 68 F N 0.099 119.919 119.950 -0.216 0.000 2.507 68 F HA 0.457 4.981 4.527 -0.005 0.000 0.327 68 F C 0.322 175.887 175.800 -0.393 0.000 1.068 68 F CA -1.173 56.676 58.000 -0.253 0.000 0.965 68 F CB 2.006 40.896 39.000 -0.183 0.000 1.192 68 F HN -0.347 nan 8.300 nan 0.000 0.476 69 T N 3.019 117.512 114.554 -0.101 0.000 2.991 69 T HA 0.507 4.854 4.350 -0.005 0.000 0.303 69 T C -1.233 173.502 174.700 0.059 0.000 1.015 69 T CA -0.425 61.640 62.100 -0.059 0.000 1.007 69 T CB 0.702 69.538 68.868 -0.052 0.000 1.034 69 T HN 0.051 nan 8.240 nan 0.000 0.446 70 F N 2.594 122.663 119.950 0.197 0.000 2.399 70 F HA 0.773 5.297 4.527 -0.005 0.000 0.334 70 F C 1.080 176.930 175.800 0.084 0.000 1.097 70 F CA -1.081 56.947 58.000 0.046 0.000 1.076 70 F CB 1.505 40.477 39.000 -0.047 0.000 1.162 70 F HN 0.634 nan 8.300 nan 0.000 0.495 71 S N 3.188 119.094 115.700 0.342 0.000 2.705 71 S HA 0.949 5.416 4.470 -0.005 0.000 0.280 71 S C -1.217 173.582 174.600 0.332 0.000 1.174 71 S CA -0.976 57.395 58.200 0.284 0.000 0.823 71 S CB 2.258 65.598 63.200 0.233 0.000 1.162 71 S HN 0.834 nan 8.310 nan 0.000 0.487 72 L N -1.367 120.036 121.223 0.300 0.000 2.465 72 L HA 0.815 5.152 4.340 -0.005 0.000 0.257 72 L C -2.047 174.971 176.870 0.246 0.000 0.988 72 L CA -0.710 54.296 54.840 0.276 0.000 0.827 72 L CB 2.270 44.531 42.059 0.338 0.000 1.397 72 L HN 0.716 nan 8.230 nan 0.000 0.410 73 D N 1.286 121.770 120.400 0.139 0.000 2.408 73 D HA 0.178 4.815 4.640 -0.005 0.000 0.261 73 D C 1.049 177.341 176.300 -0.014 0.000 1.190 73 D CA 0.248 54.310 54.000 0.104 0.000 0.910 73 D CB 1.740 42.634 40.800 0.157 0.000 1.097 73 D HN 0.817 nan 8.370 nan 0.000 0.522 74 T N -0.642 113.964 114.554 0.086 0.000 2.881 74 T HA -0.200 4.147 4.350 -0.005 0.000 0.270 74 T C 1.768 176.464 174.700 -0.007 0.000 1.068 74 T CA 1.506 63.667 62.100 0.101 0.000 1.131 74 T CB -0.162 68.829 68.868 0.205 0.000 0.871 74 T HN 0.225 nan 8.240 nan 0.000 0.479 75 S N 0.786 116.482 115.700 -0.007 0.000 2.547 75 S HA 0.079 4.546 4.470 -0.005 0.000 0.235 75 S C 1.555 176.120 174.600 -0.059 0.000 0.980 75 S CA 0.286 58.474 58.200 -0.020 0.000 0.941 75 S CB -0.350 62.849 63.200 -0.002 0.000 0.763 75 S HN 0.669 nan 8.310 nan 0.000 0.532 76 K N 0.141 120.472 120.400 -0.116 0.000 2.477 76 K HA 0.285 4.603 4.320 -0.005 0.000 0.208 76 K C -0.215 176.196 176.600 -0.315 0.000 1.117 76 K CA 0.214 56.406 56.287 -0.158 0.000 1.039 76 K CB 0.785 33.219 32.500 -0.110 0.000 0.937 76 K HN 0.230 nan 8.250 nan 0.000 0.570 77 S N 1.732 117.148 115.700 -0.472 0.000 3.550 77 S HA -0.128 4.339 4.470 -0.005 0.000 0.372 77 S C -0.391 173.462 174.600 -1.245 0.000 0.966 77 S CA 0.954 58.565 58.200 -0.982 0.000 1.229 77 S CB -1.146 61.733 63.200 -0.535 0.000 0.917 77 S HN 0.333 nan 8.310 nan 0.000 0.496 78 T N 1.226 115.124 114.554 -1.093 0.000 2.876 78 T HA 0.749 5.096 4.350 -0.005 0.000 0.289 78 T C -0.121 174.217 174.700 -0.603 0.000 1.014 78 T CA 0.004 61.648 62.100 -0.761 0.000 0.986 78 T CB 1.989 70.509 68.868 -0.580 0.000 1.021 78 T HN 0.556 nan 8.240 nan 0.000 0.458 79 A N 2.328 124.960 122.820 -0.314 0.000 2.350 79 A HA 0.856 5.173 4.320 -0.005 0.000 0.324 79 A C -1.692 175.855 177.584 -0.062 0.000 1.118 79 A CA -0.650 51.406 52.037 0.032 0.000 0.783 79 A CB 0.754 19.950 19.000 0.327 0.000 1.236 79 A HN 0.768 nan 8.150 nan 0.000 0.457 80 Y N 0.453 120.930 120.300 0.295 0.000 2.524 80 Y HA 0.635 5.182 4.550 -0.004 0.000 0.344 80 Y C -0.411 175.429 175.900 -0.100 0.000 1.012 80 Y CA -1.097 57.071 58.100 0.113 0.000 1.068 80 Y CB 2.142 40.620 38.460 0.030 0.000 1.249 80 Y HN 0.532 nan 8.280 nan 0.000 0.468 81 L N 3.229 124.289 121.223 -0.273 0.000 2.377 81 L HA 0.514 4.852 4.340 -0.005 0.000 0.270 81 L C -1.044 175.598 176.870 -0.379 0.000 0.991 81 L CA -0.837 53.670 54.840 -0.555 0.000 0.851 81 L CB 1.283 42.531 42.059 -1.351 0.000 1.218 81 L HN 0.708 nan 8.230 nan 0.000 0.420 82 Q N 4.937 124.580 119.800 -0.262 0.000 2.290 82 Q HA 0.698 5.036 4.340 -0.005 0.000 0.259 82 Q C -1.483 174.269 176.000 -0.413 0.000 0.941 82 Q CA 0.061 55.694 55.803 -0.282 0.000 0.912 82 Q CB 1.353 29.984 28.738 -0.179 0.000 1.244 82 Q HN 0.720 nan 8.270 nan 0.000 0.441 83 M N 3.655 122.952 119.600 -0.505 0.000 2.311 83 M HA 0.532 5.009 4.480 -0.005 0.000 0.325 83 M C -0.798 175.304 176.300 -0.330 0.000 1.061 83 M CA -0.642 54.259 55.300 -0.665 0.000 0.957 83 M CB 1.877 33.932 32.600 -0.909 0.000 1.646 83 M HN 0.522 nan 8.290 nan 0.000 0.434 84 N N 0.460 119.043 118.700 -0.194 0.000 2.328 84 N HA 0.424 5.161 4.740 -0.005 0.000 0.299 84 N C -0.663 174.835 175.510 -0.020 0.000 1.179 84 N CA -0.428 52.568 53.050 -0.091 0.000 0.793 84 N CB 1.983 40.430 38.487 -0.067 0.000 1.366 84 N HN 0.732 nan 8.380 nan 0.000 0.493 85 S N 0.010 115.700 115.700 -0.015 0.000 3.628 85 S HA -0.171 4.296 4.470 -0.005 0.000 0.373 85 S C 0.179 174.805 174.600 0.043 0.000 0.968 85 S CA 0.143 58.351 58.200 0.014 0.000 1.215 85 S CB -1.595 61.618 63.200 0.023 0.000 0.912 85 S HN 0.389 nan 8.310 nan 0.000 0.495 86 L N 1.072 122.310 121.223 0.026 0.000 2.456 86 L HA 0.326 4.663 4.340 -0.005 0.000 0.272 86 L C 1.106 178.018 176.870 0.069 0.000 1.189 86 L CA 0.337 55.210 54.840 0.055 0.000 0.846 86 L CB 0.344 42.411 42.059 0.014 0.000 1.111 86 L HN 0.345 nan 8.230 nan 0.000 0.475 87 R N 1.647 122.207 120.500 0.100 0.000 2.939 87 R HA 0.560 4.898 4.340 -0.005 0.000 0.254 87 R C 0.690 177.054 176.300 0.106 0.000 1.123 87 R CA -0.520 55.634 56.100 0.090 0.000 1.020 87 R CB 1.023 31.376 30.300 0.088 0.000 1.206 87 R HN 0.644 nan 8.270 nan 0.000 0.491 88 A N 1.082 123.960 122.820 0.096 0.000 2.024 88 A HA -0.184 4.133 4.320 -0.005 0.000 0.220 88 A C 1.653 179.309 177.584 0.120 0.000 1.164 88 A CA 1.696 53.796 52.037 0.106 0.000 0.643 88 A CB -0.581 18.474 19.000 0.092 0.000 0.806 88 A HN 0.839 nan 8.150 nan 0.000 0.451 89 E N -0.351 119.921 120.200 0.120 0.000 2.418 89 E HA -0.144 4.203 4.350 -0.005 0.000 0.197 89 E C 0.119 176.826 176.600 0.179 0.000 1.026 89 E CA 0.961 57.440 56.400 0.131 0.000 0.862 89 E CB -0.322 29.445 29.700 0.112 0.000 0.799 89 E HN 0.498 nan 8.360 nan 0.000 0.518 90 D N 1.563 122.090 120.400 0.212 0.000 2.355 90 D HA -0.007 4.630 4.640 -0.005 0.000 0.218 90 D C 0.013 176.500 176.300 0.311 0.000 1.004 90 D CA 0.462 54.648 54.000 0.310 0.000 0.880 90 D CB 0.050 41.042 40.800 0.319 0.000 0.911 90 D HN 0.038 nan 8.370 nan 0.000 0.528 91 T N 1.541 116.223 114.554 0.214 0.000 2.793 91 T HA 0.397 4.744 4.350 -0.005 0.000 0.289 91 T C 0.215 175.009 174.700 0.158 0.000 0.956 91 T CA 0.136 62.348 62.100 0.187 0.000 1.177 91 T CB 0.582 69.535 68.868 0.142 0.000 0.897 91 T HN 0.155 nan 8.240 nan 0.000 0.533 92 A N 3.283 126.204 122.820 0.168 0.000 2.522 92 A HA 0.570 4.887 4.320 -0.005 0.000 0.291 92 A C -1.084 176.499 177.584 -0.001 0.000 1.039 92 A CA -0.795 51.248 52.037 0.010 0.000 0.643 92 A CB 0.747 19.636 19.000 -0.186 0.000 1.310 92 A HN 0.535 nan 8.150 nan 0.000 0.436 93 V N 1.298 121.146 119.914 -0.110 0.000 2.461 93 V HA 0.395 4.512 4.120 -0.005 0.000 0.275 93 V C -1.034 174.875 176.094 -0.309 0.000 1.047 93 V CA 0.187 62.391 62.300 -0.159 0.000 0.955 93 V CB 0.408 32.088 31.823 -0.240 0.000 0.988 93 V HN 0.636 nan 8.190 nan 0.000 0.471 94 Y N 4.763 124.960 120.300 -0.171 0.000 2.328 94 Y HA 0.591 5.138 4.550 -0.005 0.000 0.337 94 Y C -0.232 175.630 175.900 -0.063 0.000 1.008 94 Y CA -0.435 57.657 58.100 -0.014 0.000 1.129 94 Y CB 1.212 39.727 38.460 0.092 0.000 1.185 94 Y HN 0.524 nan 8.280 nan 0.000 0.476 95 Y N 1.480 121.980 120.300 0.333 0.000 2.549 95 Y HA 0.613 5.160 4.550 -0.004 0.000 0.339 95 Y C 0.005 175.889 175.900 -0.027 0.000 1.053 95 Y CA -1.391 56.843 58.100 0.225 0.000 1.105 95 Y CB 1.487 40.151 38.460 0.339 0.000 1.258 95 Y HN 0.678 nan 8.280 nan 0.000 0.478 96 c N 0.422 118.952 118.600 -0.117 0.000 2.561 96 c HA 1.024 5.591 4.570 -0.005 0.000 0.319 96 c C -0.400 173.389 174.090 -0.501 0.000 1.198 96 c CA -0.977 54.914 56.329 -0.731 0.000 1.665 96 c CB 0.461 42.281 42.510 -1.151 0.000 2.258 96 c HN 1.032 nan 8.230 nan 0.000 0.493 97 A N 2.763 125.159 122.820 -0.706 0.000 2.459 97 A HA 0.767 5.084 4.320 -0.005 0.000 0.296 97 A C -0.675 176.575 177.584 -0.556 0.000 1.039 97 A CA -0.661 50.934 52.037 -0.738 0.000 0.698 97 A CB 0.899 19.074 19.000 -1.376 0.000 1.261 97 A HN 1.067 nan 8.150 nan 0.000 0.405 98 K N 1.308 121.488 120.400 -0.368 0.000 2.098 98 K HA 0.634 4.951 4.320 -0.005 0.000 0.261 98 K C -1.052 175.446 176.600 -0.169 0.000 0.987 98 K CA -0.496 55.637 56.287 -0.257 0.000 0.916 98 K CB 0.719 33.073 32.500 -0.243 0.000 1.039 98 K HN 0.452 nan 8.250 nan 0.000 0.455 99 Y N 1.539 121.811 120.300 -0.047 0.000 2.357 99 Y HA 0.157 4.705 4.550 -0.003 0.000 0.340 99 Y C -1.814 174.011 175.900 -0.126 0.000 1.260 99 Y CA -1.843 56.241 58.100 -0.027 0.000 1.425 99 Y CB 0.264 38.785 38.460 0.102 0.000 1.326 99 Y HN 0.636 nan 8.280 nan 0.000 0.580 100 P HA 0.057 nan 4.420 nan 0.000 0.280 100 P C -0.827 176.532 177.300 0.100 0.000 1.272 100 P CA -0.296 62.708 63.100 -0.161 0.000 0.819 100 P CB 1.016 32.402 31.700 -0.522 0.000 1.122 101 H N 1.023 120.105 119.070 0.019 0.000 2.646 101 H HA 0.151 4.703 4.556 -0.006 0.000 0.325 101 H C -0.552 174.695 175.328 -0.135 0.000 1.075 101 H CA 0.038 56.125 56.048 0.064 0.000 1.421 101 H CB 0.095 29.842 29.762 -0.025 0.000 1.461 101 H HN 0.387 nan 8.280 nan 0.000 0.525 102 Y N 3.694 123.799 120.300 -0.325 0.000 2.545 102 Y HA 0.492 5.038 4.550 -0.008 0.000 0.324 102 Y C -1.692 173.916 175.900 -0.486 0.000 1.220 102 Y CA -1.285 56.658 58.100 -0.260 0.000 1.290 102 Y CB 0.835 39.128 38.460 -0.279 0.000 1.355 102 Y HN 0.389 nan 8.280 nan 0.000 0.516 103 Y N 1.162 121.542 120.300 0.134 0.000 2.317 103 Y HA 0.522 5.068 4.550 -0.007 0.000 0.325 103 Y C 0.756 176.767 175.900 0.187 0.000 1.066 103 Y CA -0.453 57.685 58.100 0.064 0.000 1.203 103 Y CB 1.768 40.268 38.460 0.067 0.000 1.127 103 Y HN 1.102 nan 8.280 nan 0.000 0.451 104 G N 1.901 110.890 108.800 0.315 0.000 5.426 104 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.297 104 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.297 104 G C 0.220 175.222 174.900 0.169 0.000 1.422 104 G CA 0.309 45.544 45.100 0.226 0.000 0.938 104 G HN 1.012 nan 8.290 nan 0.000 0.754 105 S N -0.164 115.584 115.700 0.079 0.000 2.704 105 S HA 0.795 5.262 4.470 -0.005 0.000 0.305 105 S C -0.300 173.984 174.600 -0.526 0.000 1.107 105 S CA 0.461 58.516 58.200 -0.241 0.000 0.993 105 S CB 2.188 65.267 63.200 -0.202 0.000 1.110 105 S HN 1.087 nan 8.310 nan 0.000 0.534 106 S N 1.523 116.670 115.700 -0.921 0.000 2.462 106 S HA 0.492 4.959 4.470 -0.005 0.000 0.294 106 S C -1.024 172.632 174.600 -1.573 0.000 1.144 106 S CA -0.620 56.839 58.200 -1.234 0.000 1.088 106 S CB 0.082 62.437 63.200 -1.407 0.000 1.009 106 S HN 0.665 nan 8.310 nan 0.000 0.484 107 H N 1.321 119.862 119.070 -0.882 0.000 2.689 107 H HA 0.164 4.715 4.556 -0.008 0.000 0.346 107 H C -1.260 173.692 175.328 -0.626 0.000 1.037 107 H CA -0.693 54.978 56.048 -0.628 0.000 1.234 107 H CB 0.846 30.516 29.762 -0.153 0.000 1.572 107 H HN 0.720 nan 8.280 nan 0.000 0.524 108 W N 5.401 126.593 121.300 -0.180 0.000 1.864 108 W HA 0.205 4.865 4.660 0.000 0.000 0.425 108 W C -0.163 176.211 176.519 -0.241 0.000 0.791 108 W CA -0.864 56.290 57.345 -0.317 0.000 1.650 108 W CB -0.330 28.891 29.460 -0.399 0.000 1.791 108 W HN 0.449 nan 8.180 nan 0.000 0.266 109 Y N -0.719 119.520 120.300 -0.102 0.000 2.567 109 Y HA 0.793 5.339 4.550 -0.006 0.000 0.333 109 Y C -0.733 174.998 175.900 -0.281 0.000 1.106 109 Y CA -3.008 54.869 58.100 -0.372 0.000 1.157 109 Y CB 0.635 38.996 38.460 -0.164 0.000 1.277 109 Y HN -0.048 nan 8.280 nan 0.000 0.490 110 F N 2.077 122.173 119.950 0.244 0.000 2.404 110 F HA 0.258 4.783 4.527 -0.003 0.000 0.354 110 F C 0.740 176.602 175.800 0.103 0.000 1.122 110 F CA -1.525 56.423 58.000 -0.087 0.000 1.080 110 F CB 1.035 39.744 39.000 -0.486 0.000 1.131 110 F HN 0.735 nan 8.300 nan 0.000 0.471 111 D N 1.036 121.508 120.400 0.120 0.000 2.394 111 D HA 0.030 4.667 4.640 -0.005 0.000 0.226 111 D C -0.021 176.406 176.300 0.212 0.000 0.990 111 D CA 0.731 54.871 54.000 0.233 0.000 0.902 111 D CB 0.203 41.128 40.800 0.208 0.000 1.038 111 D HN 0.200 nan 8.370 nan 0.000 0.499 112 V N 0.988 120.929 119.914 0.045 0.000 2.495 112 V HA 0.407 4.524 4.120 -0.005 0.000 0.298 112 V C -1.099 175.057 176.094 0.104 0.000 1.031 112 V CA -0.868 61.496 62.300 0.107 0.000 0.871 112 V CB 1.651 33.455 31.823 -0.031 0.000 0.988 112 V HN 0.083 nan 8.190 nan 0.000 0.432 113 W N 1.870 123.153 121.300 -0.028 0.000 2.719 113 W HA 0.772 5.428 4.660 -0.006 0.000 0.352 113 W C 0.700 177.227 176.519 0.014 0.000 1.085 113 W CA -0.558 56.767 57.345 -0.034 0.000 1.187 113 W CB 1.274 30.690 29.460 -0.073 0.000 1.417 113 W HN 0.760 nan 8.180 nan 0.000 0.557 114 G N 0.348 109.327 108.800 0.298 0.000 2.563 114 G HA2 0.310 4.267 3.960 -0.005 0.000 0.283 114 G HA3 0.310 4.267 3.960 -0.005 0.000 0.283 114 G C 0.121 175.208 174.900 0.312 0.000 1.309 114 G CA -0.403 44.831 45.100 0.223 0.000 1.022 114 G HN 0.484 nan 8.290 nan 0.000 0.501 115 Q N -0.749 119.180 119.800 0.215 0.000 2.378 115 Q HA 0.360 4.697 4.340 -0.005 0.000 0.205 115 Q C 1.147 177.277 176.000 0.216 0.000 0.954 115 Q CA 0.365 56.290 55.803 0.204 0.000 0.901 115 Q CB -0.325 28.478 28.738 0.108 0.000 0.981 115 Q HN 1.468 nan 8.270 nan 0.000 0.483 116 G N 0.371 109.245 108.800 0.124 0.000 2.879 116 G HA2 -0.027 3.930 3.960 -0.005 0.000 0.686 116 G HA3 -0.027 3.930 3.960 -0.005 0.000 0.686 116 G C -0.441 174.387 174.900 -0.121 0.000 1.115 116 G CA -0.394 44.550 45.100 -0.261 0.000 0.770 116 G HN 0.437 nan 8.290 nan 0.000 0.601 117 T N 0.710 115.217 114.554 -0.079 0.000 2.841 117 T HA 0.695 5.043 4.350 -0.005 0.000 0.283 117 T C 0.277 174.985 174.700 0.013 0.000 1.000 117 T CA -0.930 61.163 62.100 -0.011 0.000 0.977 117 T CB 2.356 71.242 68.868 0.029 0.000 0.979 117 T HN 0.999 nan 8.240 nan 0.000 0.446 118 L N 3.269 124.492 121.223 -0.000 0.000 2.305 118 L HA 0.572 4.909 4.340 -0.005 0.000 0.281 118 L C -1.013 175.883 176.870 0.043 0.000 1.085 118 L CA -0.659 54.196 54.840 0.025 0.000 0.813 118 L CB 1.018 43.068 42.059 -0.016 0.000 1.157 118 L HN 0.561 nan 8.230 nan 0.000 0.436 119 V N 3.867 123.849 119.914 0.114 0.000 2.378 119 V HA 0.266 4.383 4.120 -0.005 0.000 0.288 119 V C 0.211 176.356 176.094 0.086 0.000 1.016 119 V CA -0.472 61.869 62.300 0.069 0.000 0.840 119 V CB 1.831 33.685 31.823 0.050 0.000 0.994 119 V HN 0.831 nan 8.190 nan 0.000 0.431 120 T N 4.657 119.233 114.554 0.037 0.000 2.772 120 T HA 0.545 4.892 4.350 -0.005 0.000 0.288 120 T C -0.610 174.136 174.700 0.076 0.000 0.994 120 T CA -0.486 61.648 62.100 0.056 0.000 0.951 120 T CB 1.133 70.006 68.868 0.007 0.000 0.933 120 T HN 0.305 nan 8.240 nan 0.000 0.447 121 V N 5.135 125.111 119.914 0.103 0.000 2.339 121 V HA 0.637 4.754 4.120 -0.005 0.000 0.261 121 V C 0.446 176.618 176.094 0.130 0.000 1.058 121 V CA -0.452 61.908 62.300 0.100 0.000 0.897 121 V CB 0.091 31.972 31.823 0.095 0.000 1.052 121 V HN 1.001 nan 8.190 nan 0.000 0.480 122 S N 2.886 118.675 115.700 0.148 0.000 2.537 122 S HA 0.384 4.851 4.470 -0.005 0.000 0.271 122 S C 0.798 175.480 174.600 0.137 0.000 1.148 122 S CA 0.092 58.395 58.200 0.173 0.000 0.868 122 S CB 2.203 65.596 63.200 0.322 0.000 1.115 122 S HN 0.798 nan 8.310 nan 0.000 0.461 123 S N 2.301 118.051 115.700 0.083 0.000 2.527 123 S HA 0.381 4.848 4.470 -0.005 0.000 0.222 123 S C 1.078 175.699 174.600 0.035 0.000 0.985 123 S CA 0.256 58.486 58.200 0.051 0.000 0.921 123 S CB -0.483 62.731 63.200 0.023 0.000 0.772 123 S HN 1.177 nan 8.310 nan 0.000 0.529 124 A N 1.822 124.648 122.820 0.010 0.000 2.455 124 A HA 0.530 4.847 4.320 -0.005 0.000 0.244 124 A C 0.537 178.150 177.584 0.048 0.000 1.099 124 A CA -0.232 51.745 52.037 -0.100 0.000 0.786 124 A CB -0.008 18.690 19.000 -0.503 0.000 1.051 124 A HN 0.372 nan 8.150 nan 0.000 0.508 125 S N -0.545 115.165 115.700 0.018 0.000 2.617 125 S HA 0.478 4.945 4.470 -0.005 0.000 0.283 125 S C 0.293 175.057 174.600 0.273 0.000 1.189 125 S CA -0.468 57.806 58.200 0.123 0.000 1.036 125 S CB 1.256 64.494 63.200 0.064 0.000 1.014 125 S HN 0.758 nan 8.310 nan 0.000 0.522 126 T N 2.748 117.456 114.554 0.258 0.000 2.926 126 T HA 0.307 4.654 4.350 -0.005 0.000 0.307 126 T C -0.012 174.846 174.700 0.264 0.000 1.059 126 T CA 0.067 62.347 62.100 0.300 0.000 1.122 126 T CB 0.147 69.128 68.868 0.188 0.000 0.972 126 T HN 0.533 nan 8.240 nan 0.000 0.545 127 K N 1.275 121.870 120.400 0.325 0.000 2.589 127 K HA 0.503 4.820 4.320 -0.005 0.000 0.253 127 K C -0.149 176.583 176.600 0.220 0.000 0.974 127 K CA -0.661 55.765 56.287 0.232 0.000 0.835 127 K CB 1.205 33.818 32.500 0.189 0.000 1.272 127 K HN 0.748 nan 8.250 nan 0.000 0.444 128 G N 3.823 112.721 108.800 0.163 0.000 2.503 128 G HA2 0.381 4.338 3.960 -0.005 0.000 0.257 128 G HA3 0.381 4.338 3.960 -0.005 0.000 0.257 128 G C -2.370 172.533 174.900 0.005 0.000 1.214 128 G CA -1.039 44.121 45.100 0.100 0.000 0.839 128 G HN 0.473 nan 8.290 nan 0.000 0.559 129 P HA 0.280 nan 4.420 nan 0.000 0.276 129 P C -0.517 176.712 177.300 -0.119 0.000 1.252 129 P CA -0.401 62.654 63.100 -0.074 0.000 0.802 129 P CB 1.583 33.164 31.700 -0.198 0.000 1.035 130 S N 0.016 115.605 115.700 -0.185 0.000 2.475 130 S HA 0.428 4.895 4.470 -0.005 0.000 0.298 130 S C -0.310 173.890 174.600 -0.667 0.000 1.119 130 S CA -0.590 57.363 58.200 -0.412 0.000 1.085 130 S CB 0.837 63.765 63.200 -0.454 0.000 1.028 130 S HN 0.191 nan 8.310 nan 0.000 0.489 131 V N 4.703 124.216 119.914 -0.668 0.000 2.384 131 V HA 0.581 4.698 4.120 -0.005 0.000 0.287 131 V C -1.166 174.624 176.094 -0.506 0.000 1.020 131 V CA -0.550 61.454 62.300 -0.494 0.000 0.850 131 V CB 0.676 32.358 31.823 -0.235 0.000 0.987 131 V HN 0.717 nan 8.190 nan 0.000 0.436 132 F N 5.676 125.645 119.950 0.032 0.000 2.546 132 F HA 0.699 5.224 4.527 -0.005 0.000 0.320 132 F C -2.262 173.572 175.800 0.055 0.000 1.076 132 F CA -2.911 55.113 58.000 0.040 0.000 0.928 132 F CB 2.092 41.118 39.000 0.043 0.000 1.189 132 F HN 0.270 nan 8.300 nan 0.000 0.465 133 P HA 0.352 nan 4.420 nan 0.000 0.286 133 P C -1.005 176.399 177.300 0.174 0.000 1.261 133 P CA -0.294 62.922 63.100 0.193 0.000 0.821 133 P CB 1.708 33.503 31.700 0.159 0.000 1.013 134 L N 2.041 123.368 121.223 0.173 0.000 2.371 134 L HA 0.429 4.766 4.340 -0.005 0.000 0.262 134 L C 0.784 177.721 176.870 0.112 0.000 1.054 134 L CA -0.834 54.086 54.840 0.133 0.000 0.924 134 L CB 0.726 42.870 42.059 0.142 0.000 1.295 134 L HN 0.376 nan 8.230 nan 0.000 0.441 135 A N 4.573 127.448 122.820 0.092 0.000 2.477 135 A HA 0.484 4.801 4.320 -0.005 0.000 0.246 135 A C -1.918 175.695 177.584 0.047 0.000 1.078 135 A CA -0.827 51.255 52.037 0.076 0.000 0.770 135 A CB -0.365 18.676 19.000 0.069 0.000 1.011 135 A HN 0.392 nan 8.150 nan 0.000 0.494 136 P HA 0.307 nan 4.420 nan 0.000 0.270 136 P C 0.016 177.325 177.300 0.016 0.000 1.223 136 P CA 0.313 63.419 63.100 0.010 0.000 0.785 136 P CB 0.585 32.285 31.700 -0.001 0.000 0.923 145 T N 0.655 115.201 114.554 -0.013 0.000 2.797 145 T HA 0.726 5.074 4.350 -0.005 0.000 0.279 145 T C 0.032 174.713 174.700 -0.030 0.000 0.991 145 T CA 0.497 62.582 62.100 -0.025 0.000 0.979 145 T CB 1.273 70.126 68.868 -0.025 0.000 0.943 145 T HN 1.194 nan 8.240 nan 0.000 0.444 146 A N 2.186 124.976 122.820 -0.049 0.000 2.356 146 A HA 0.939 5.256 4.320 -0.005 0.000 0.323 146 A C -0.439 177.090 177.584 -0.093 0.000 1.119 146 A CA -0.814 51.190 52.037 -0.055 0.000 0.790 146 A CB 1.188 20.157 19.000 -0.051 0.000 1.273 146 A HN 0.999 nan 8.150 nan 0.000 0.452 147 A N 0.679 123.452 122.820 -0.078 0.000 2.355 147 A HA 0.878 5.195 4.320 -0.005 0.000 0.324 147 A C -0.705 176.819 177.584 -0.100 0.000 1.117 147 A CA -0.424 51.554 52.037 -0.097 0.000 0.785 147 A CB 0.753 19.730 19.000 -0.038 0.000 1.254 147 A HN 2.053 nan 8.150 nan 0.000 0.453 148 L N -1.402 119.734 121.223 -0.146 0.000 2.720 148 L HA 1.057 5.394 4.340 -0.005 0.000 0.261 148 L C -0.049 176.794 176.870 -0.045 0.000 1.046 148 L CA 0.096 54.886 54.840 -0.084 0.000 0.886 148 L CB 1.298 43.281 42.059 -0.126 0.000 1.493 148 L HN 1.575 nan 8.230 nan 0.000 0.407 149 G N -1.271 107.630 108.800 0.168 0.000 2.348 149 G HA2 0.579 4.537 3.960 -0.005 0.000 0.296 149 G HA3 0.579 4.537 3.960 -0.005 0.000 0.296 149 G C -1.611 173.559 174.900 0.450 0.000 1.258 149 G CA -0.049 45.307 45.100 0.426 0.000 0.868 149 G HN 1.710 nan 8.290 nan 0.000 0.488 150 C N -1.359 118.178 119.300 0.396 0.000 2.880 150 C HA 0.822 5.280 4.460 -0.005 0.000 0.320 150 C C -0.923 174.181 174.990 0.189 0.000 1.176 150 C CA -1.074 58.078 59.018 0.224 0.000 1.390 150 C CB 0.674 28.466 27.740 0.086 0.000 1.846 150 C HN 1.092 nan 8.230 nan 0.000 0.478 151 L N 3.460 124.791 121.223 0.181 0.000 2.265 151 L HA 0.710 5.047 4.340 -0.005 0.000 0.289 151 L C -0.377 176.556 176.870 0.105 0.000 1.033 151 L CA -0.208 54.742 54.840 0.184 0.000 0.814 151 L CB 1.305 43.519 42.059 0.257 0.000 1.203 151 L HN 0.727 nan 8.230 nan 0.000 0.423 152 V N 6.118 126.087 119.914 0.092 0.000 2.304 152 V HA 0.431 4.548 4.120 -0.005 0.000 0.269 152 V C 0.236 176.419 176.094 0.149 0.000 1.036 152 V CA -0.651 61.664 62.300 0.026 0.000 0.840 152 V CB 0.525 32.339 31.823 -0.014 0.000 1.036 152 V HN 0.676 nan 8.190 nan 0.000 0.466 153 K N 2.482 122.937 120.400 0.092 0.000 2.208 153 K HA 0.436 4.753 4.320 -0.005 0.000 0.247 153 K C -0.692 176.011 176.600 0.171 0.000 0.953 153 K CA -0.815 55.574 56.287 0.170 0.000 0.837 153 K CB 1.327 33.955 32.500 0.213 0.000 1.131 153 K HN 0.651 nan 8.250 nan 0.000 0.431 154 D N 1.584 122.069 120.400 0.140 0.000 3.082 154 D HA -0.210 4.428 4.640 -0.005 0.000 0.234 154 D C -1.019 175.363 176.300 0.137 0.000 1.159 154 D CA 1.180 55.231 54.000 0.085 0.000 0.875 154 D CB -1.432 39.415 40.800 0.077 0.000 0.946 154 D HN 0.451 nan 8.370 nan 0.000 0.411 155 Y N -1.363 118.968 120.300 0.052 0.000 2.605 155 Y HA 0.828 5.375 4.550 -0.005 0.000 0.343 155 Y C -1.049 175.000 175.900 0.248 0.000 1.036 155 Y CA -1.888 56.201 58.100 -0.017 0.000 1.065 155 Y CB 1.621 39.849 38.460 -0.387 0.000 1.288 155 Y HN 0.005 nan 8.280 nan 0.000 0.481 156 F N 3.061 123.156 119.950 0.243 0.000 2.652 156 F HA 0.611 5.135 4.527 -0.005 0.000 0.320 156 F C -3.050 172.983 175.800 0.388 0.000 1.115 156 F CA -1.837 56.345 58.000 0.303 0.000 1.053 156 F CB 2.275 41.377 39.000 0.171 0.000 1.297 156 F HN 0.460 nan 8.300 nan 0.000 0.471 157 P HA 0.273 nan 4.420 nan 0.000 0.321 157 P C -0.976 176.259 177.300 -0.109 0.000 1.304 157 P CA -0.236 62.346 63.100 -0.865 0.000 0.759 157 P CB 1.286 32.492 31.700 -0.823 0.000 1.385 158 E N 0.016 120.040 120.200 -0.293 0.000 2.371 158 E HA 0.279 4.626 4.350 -0.005 0.000 0.257 158 E C -1.834 174.727 176.600 -0.065 0.000 1.134 158 E CA -1.139 55.178 56.400 -0.138 0.000 0.919 158 E CB -0.068 29.426 29.700 -0.343 0.000 1.025 158 E HN 0.438 nan 8.360 nan 0.000 0.438 159 P HA 0.334 nan 4.420 nan 0.000 0.288 159 P C -0.978 176.332 177.300 0.017 0.000 1.300 159 P CA -0.623 62.477 63.100 0.000 0.000 0.910 159 P CB 1.608 33.288 31.700 -0.034 0.000 1.256 160 V N 0.173 120.047 119.914 -0.066 0.000 2.769 160 V HA 0.498 4.615 4.120 -0.005 0.000 0.312 160 V C 0.035 176.066 176.094 -0.105 0.000 1.058 160 V CA -0.162 62.026 62.300 -0.187 0.000 0.952 160 V CB 2.069 33.564 31.823 -0.546 0.000 1.019 160 V HN 0.625 nan 8.190 nan 0.000 0.445 161 T N 3.425 117.918 114.554 -0.103 0.000 2.829 161 T HA 0.704 5.051 4.350 -0.005 0.000 0.280 161 T C -1.048 173.597 174.700 -0.091 0.000 0.999 161 T CA -0.316 61.741 62.100 -0.073 0.000 0.983 161 T CB 1.558 70.388 68.868 -0.063 0.000 0.968 161 T HN 0.400 nan 8.240 nan 0.000 0.446 162 V N 3.127 122.998 119.914 -0.072 0.000 2.686 162 V HA 0.763 4.880 4.120 -0.005 0.000 0.306 162 V C -0.325 175.713 176.094 -0.093 0.000 1.065 162 V CA -0.853 61.378 62.300 -0.116 0.000 0.894 162 V CB 1.987 33.753 31.823 -0.095 0.000 1.004 162 V HN 1.045 nan 8.190 nan 0.000 0.424 163 S N 2.565 118.164 115.700 -0.168 0.000 2.632 163 S HA 0.838 5.305 4.470 -0.005 0.000 0.289 163 S C -1.794 172.676 174.600 -0.216 0.000 1.115 163 S CA -0.801 57.353 58.200 -0.075 0.000 0.889 163 S CB 1.987 65.172 63.200 -0.025 0.000 1.116 163 S HN 0.524 nan 8.310 nan 0.000 0.486 164 W N 0.932 122.241 121.300 0.014 0.000 2.587 164 W HA 0.551 5.208 4.660 -0.005 0.000 0.324 164 W C -0.108 176.437 176.519 0.043 0.000 1.040 164 W CA -0.141 57.228 57.345 0.039 0.000 1.222 164 W CB 0.926 30.416 29.460 0.050 0.000 1.381 164 W HN 0.859 nan 8.180 nan 0.000 0.483 165 N N 1.917 120.761 118.700 0.240 0.000 2.725 165 N HA -0.244 4.493 4.740 -0.005 0.000 0.251 165 N C 0.280 175.839 175.510 0.082 0.000 1.031 165 N CA 1.627 54.768 53.050 0.151 0.000 0.720 165 N CB -1.630 36.964 38.487 0.179 0.000 0.930 165 N HN 0.524 nan 8.380 nan 0.000 0.543 166 S N -3.090 112.635 115.700 0.041 0.000 3.380 166 S HA -0.177 4.290 4.470 -0.005 0.000 0.300 166 S C 1.346 175.965 174.600 0.031 0.000 1.255 166 S CA 1.862 60.073 58.200 0.018 0.000 0.963 166 S CB -1.460 61.746 63.200 0.011 0.000 1.106 166 S HN 1.684 nan 8.310 nan 0.000 0.629 167 G N -0.618 108.219 108.800 0.060 0.000 2.195 167 G HA2 -0.069 3.888 3.960 -0.005 0.000 0.224 167 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.224 167 G C 0.818 175.757 174.900 0.065 0.000 0.990 167 G CA 0.865 46.001 45.100 0.060 0.000 0.639 167 G HN 1.610 nan 8.290 nan 0.000 0.514 168 A N -0.785 122.078 122.820 0.071 0.000 2.015 168 A HA 0.536 4.853 4.320 -0.005 0.000 0.219 168 A C 1.215 178.845 177.584 0.076 0.000 1.163 168 A CA 1.719 53.793 52.037 0.061 0.000 0.646 168 A CB 0.028 19.059 19.000 0.052 0.000 0.806 168 A HN 1.310 nan 8.150 nan 0.000 0.448 169 L N 0.802 122.098 121.223 0.122 0.000 2.295 169 L HA 0.447 4.784 4.340 -0.005 0.000 0.281 169 L C 0.887 177.815 176.870 0.096 0.000 1.018 169 L CA 0.721 55.632 54.840 0.117 0.000 0.841 169 L CB 1.372 43.542 42.059 0.184 0.000 1.218 169 L HN 0.252 nan 8.230 nan 0.000 0.424 170 T N -1.465 113.109 114.554 0.033 0.000 2.955 170 T HA 0.173 4.521 4.350 -0.005 0.000 0.251 170 T C 0.662 175.327 174.700 -0.058 0.000 1.002 170 T CA 0.456 62.559 62.100 0.006 0.000 0.970 170 T CB -0.096 68.777 68.868 0.008 0.000 1.091 170 T HN 0.563 nan 8.240 nan 0.000 0.495 171 S N 0.767 116.428 115.700 -0.065 0.000 2.545 171 S HA 0.554 5.021 4.470 -0.005 0.000 0.275 171 S C 1.417 175.921 174.600 -0.159 0.000 1.299 171 S CA 0.112 58.252 58.200 -0.099 0.000 1.048 171 S CB 0.592 63.754 63.200 -0.062 0.000 0.938 171 S HN 1.392 nan 8.310 nan 0.000 0.496 172 G N 1.252 109.925 108.800 -0.212 0.000 2.179 172 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.260 172 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.260 172 G C -0.014 174.633 174.900 -0.421 0.000 0.977 172 G CA -0.012 44.928 45.100 -0.267 0.000 0.641 172 G HN 1.115 nan 8.290 nan 0.000 0.533 173 V N 2.566 122.219 119.914 -0.434 0.000 2.498 173 V HA 0.557 4.675 4.120 -0.005 0.000 0.279 173 V C 0.082 175.839 176.094 -0.561 0.000 1.048 173 V CA -0.523 61.530 62.300 -0.411 0.000 0.967 173 V CB 1.364 33.073 31.823 -0.190 0.000 0.988 173 V HN 0.357 nan 8.190 nan 0.000 0.473 174 H N 2.269 121.255 119.070 -0.141 0.000 2.823 174 H HA 0.380 4.933 4.556 -0.005 0.000 0.332 174 H C -0.536 174.610 175.328 -0.303 0.000 0.980 174 H CA -0.451 55.418 56.048 -0.299 0.000 1.286 174 H CB 1.987 31.453 29.762 -0.494 0.000 1.541 174 H HN 0.517 nan 8.280 nan 0.000 0.521 175 T N 5.000 119.471 114.554 -0.138 0.000 2.756 175 T HA 0.298 4.645 4.350 -0.005 0.000 0.290 175 T C 0.298 174.924 174.700 -0.124 0.000 0.985 175 T CA -0.497 61.590 62.100 -0.021 0.000 0.955 175 T CB 0.024 68.927 68.868 0.057 0.000 0.930 175 T HN 0.170 nan 8.240 nan 0.000 0.451 176 F N 3.659 123.690 119.950 0.134 0.000 2.410 176 F HA 0.375 4.899 4.527 -0.005 0.000 0.334 176 F C -1.649 174.212 175.800 0.101 0.000 1.134 176 F CA -2.313 55.750 58.000 0.106 0.000 1.227 176 F CB -0.005 39.052 39.000 0.095 0.000 1.194 176 F HN 0.329 nan 8.300 nan 0.000 0.571 177 P HA 0.141 nan 4.420 nan 0.000 0.268 177 P C -0.873 176.553 177.300 0.210 0.000 1.204 177 P CA -0.215 62.998 63.100 0.189 0.000 0.768 177 P CB 0.471 32.267 31.700 0.160 0.000 0.842 178 A N 3.076 126.010 122.820 0.190 0.000 2.483 178 A HA 0.278 4.595 4.320 -0.005 0.000 0.238 178 A C -0.060 177.670 177.584 0.244 0.000 1.070 178 A CA 0.060 52.236 52.037 0.231 0.000 0.770 178 A CB 0.083 19.200 19.000 0.195 0.000 1.008 178 A HN 0.444 nan 8.150 nan 0.000 0.497 179 V N 3.930 123.985 119.914 0.236 0.000 2.604 179 V HA 0.398 4.515 4.120 -0.005 0.000 0.305 179 V C -0.334 175.826 176.094 0.109 0.000 1.043 179 V CA -0.831 61.566 62.300 0.162 0.000 0.888 179 V CB 1.631 33.508 31.823 0.091 0.000 0.995 179 V HN 0.827 nan 8.190 nan 0.000 0.429 180 L N 6.272 127.503 121.223 0.012 0.000 2.313 180 L HA 0.430 4.768 4.340 -0.005 0.000 0.282 180 L C 0.286 177.061 176.870 -0.159 0.000 1.092 180 L CA -0.075 54.614 54.840 -0.251 0.000 0.831 180 L CB 1.263 43.166 42.059 -0.261 0.000 1.159 180 L HN 0.779 nan 8.230 nan 0.000 0.442 181 Q N 1.444 121.132 119.800 -0.187 0.000 2.317 181 Q HA 0.110 4.447 4.340 -0.005 0.000 0.229 181 Q C 1.338 177.270 176.000 -0.113 0.000 0.984 181 Q CA -0.096 55.640 55.803 -0.111 0.000 0.911 181 Q CB 1.269 29.955 28.738 -0.087 0.000 1.217 181 Q HN 0.796 nan 8.270 nan 0.000 0.501 182 S N -0.180 115.476 115.700 -0.075 0.000 2.402 182 S HA -0.234 4.233 4.470 -0.005 0.000 0.233 182 S C 1.819 176.371 174.600 -0.081 0.000 1.030 182 S CA 1.610 59.770 58.200 -0.067 0.000 1.003 182 S CB -0.488 62.685 63.200 -0.045 0.000 0.813 182 S HN 0.710 nan 8.310 nan 0.000 0.477 183 S N 1.027 116.676 115.700 -0.086 0.000 2.474 183 S HA 0.311 4.778 4.470 -0.005 0.000 0.235 183 S C 1.720 176.238 174.600 -0.138 0.000 0.997 183 S CA 0.645 58.790 58.200 -0.092 0.000 0.949 183 S CB -0.894 62.261 63.200 -0.074 0.000 0.766 183 S HN 1.540 nan 8.310 nan 0.000 0.517 184 G N 0.396 109.090 108.800 -0.177 0.000 2.141 184 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.231 184 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.231 184 G C -0.205 174.511 174.900 -0.306 0.000 0.984 184 G CA 0.144 45.094 45.100 -0.249 0.000 0.660 184 G HN 0.520 nan 8.290 nan 0.000 0.525 185 L N -0.419 120.653 121.223 -0.252 0.000 2.330 185 L HA 0.720 5.057 4.340 -0.005 0.000 0.271 185 L C 0.564 177.225 176.870 -0.349 0.000 1.013 185 L CA -1.587 53.135 54.840 -0.196 0.000 0.816 185 L CB 1.147 43.154 42.059 -0.086 0.000 1.287 185 L HN 0.089 nan 8.230 nan 0.000 0.435 186 Y N 0.141 120.244 120.300 -0.330 0.000 2.340 186 Y HA 0.526 5.073 4.550 -0.005 0.000 0.327 186 Y C 0.599 176.238 175.900 -0.435 0.000 1.321 186 Y CA -0.069 57.742 58.100 -0.481 0.000 1.433 186 Y CB 1.613 39.564 38.460 -0.849 0.000 1.373 186 Y HN 0.494 nan 8.280 nan 0.000 0.538 187 S N 0.895 116.603 115.700 0.014 0.000 2.543 187 S HA 0.730 5.197 4.470 -0.005 0.000 0.274 187 S C -2.118 172.631 174.600 0.249 0.000 1.149 187 S CA -0.680 57.620 58.200 0.167 0.000 0.866 187 S CB 0.665 63.928 63.200 0.105 0.000 1.111 187 S HN 0.675 nan 8.310 nan 0.000 0.457 188 L N 0.660 122.055 121.223 0.288 0.000 2.568 188 L HA 0.962 5.299 4.340 -0.005 0.000 0.257 188 L C -1.016 175.992 176.870 0.230 0.000 1.024 188 L CA -0.433 54.562 54.840 0.259 0.000 0.854 188 L CB 1.417 43.648 42.059 0.287 0.000 1.460 188 L HN 0.446 nan 8.230 nan 0.000 0.409 189 S N 0.229 116.092 115.700 0.273 0.000 2.526 189 S HA 0.812 5.279 4.470 -0.005 0.000 0.293 189 S C -1.011 173.840 174.600 0.419 0.000 1.092 189 S CA -0.583 57.796 58.200 0.299 0.000 0.980 189 S CB 1.678 65.021 63.200 0.239 0.000 1.048 189 S HN 0.857 nan 8.310 nan 0.000 0.483 190 S N 1.927 117.850 115.700 0.372 0.000 2.502 190 S HA 0.797 5.264 4.470 -0.005 0.000 0.304 190 S C -1.035 173.858 174.600 0.488 0.000 1.097 190 S CA -0.432 58.018 58.200 0.417 0.000 1.045 190 S CB 0.815 64.247 63.200 0.387 0.000 1.019 190 S HN 0.484 nan 8.310 nan 0.000 0.481 191 V N 4.386 124.515 119.914 0.358 0.000 2.962 191 V HA 0.847 4.964 4.120 -0.005 0.000 0.313 191 V C -0.872 175.143 176.094 -0.132 0.000 1.099 191 V CA -0.511 61.894 62.300 0.176 0.000 0.971 191 V CB 2.224 34.233 31.823 0.310 0.000 1.028 191 V HN 0.709 nan 8.190 nan 0.000 0.430 192 V N 3.224 122.920 119.914 -0.364 0.000 2.891 192 V HA 0.700 4.817 4.120 -0.005 0.000 0.304 192 V C -0.419 175.445 176.094 -0.383 0.000 1.171 192 V CA -0.060 61.931 62.300 -0.517 0.000 0.943 192 V CB 2.800 34.033 31.823 -0.982 0.000 1.037 192 V HN 1.065 nan 8.190 nan 0.000 0.427 193 T N 3.837 118.228 114.554 -0.270 0.000 2.795 193 T HA 0.818 5.165 4.350 -0.005 0.000 0.282 193 T C -0.370 174.200 174.700 -0.216 0.000 0.980 193 T CA -0.230 61.752 62.100 -0.196 0.000 1.012 193 T CB 1.330 70.144 68.868 -0.091 0.000 0.936 193 T HN 1.486 nan 8.240 nan 0.000 0.457 194 V N -0.580 119.208 119.914 -0.210 0.000 3.141 194 V HA 0.827 4.944 4.120 -0.005 0.000 0.312 194 V C -3.208 172.842 176.094 -0.074 0.000 1.157 194 V CA -3.380 58.823 62.300 -0.161 0.000 1.041 194 V CB 1.472 33.121 31.823 -0.289 0.000 1.071 194 V HN 0.625 nan 8.190 nan 0.000 0.441 195 P HA 0.259 nan 4.420 nan 0.000 0.271 195 P C 0.841 178.147 177.300 0.010 0.000 1.220 195 P CA 0.271 63.372 63.100 0.001 0.000 0.768 195 P CB 1.244 32.957 31.700 0.021 0.000 0.848 196 S N 2.108 117.810 115.700 0.002 0.000 2.420 196 S HA -0.149 4.319 4.470 -0.005 0.000 0.237 196 S C 1.642 176.258 174.600 0.025 0.000 1.023 196 S CA 2.001 60.206 58.200 0.008 0.000 0.991 196 S CB -0.592 62.610 63.200 0.003 0.000 0.792 196 S HN 0.616 nan 8.310 nan 0.000 0.488 197 S N 0.273 115.989 115.700 0.028 0.000 2.558 197 S HA 0.056 4.523 4.470 -0.005 0.000 0.217 197 S C 1.626 176.253 174.600 0.046 0.000 0.975 197 S CA 0.692 58.911 58.200 0.032 0.000 0.912 197 S CB -0.077 63.136 63.200 0.022 0.000 0.776 197 S HN 0.560 nan 8.310 nan 0.000 0.526 198 S N 1.322 117.064 115.700 0.070 0.000 2.558 198 S HA 0.265 4.733 4.470 -0.005 0.000 0.217 198 S C 1.566 176.243 174.600 0.129 0.000 0.975 198 S CA -0.243 58.013 58.200 0.092 0.000 0.912 198 S CB -0.749 62.535 63.200 0.139 0.000 0.776 198 S HN 0.473 nan 8.310 nan 0.000 0.526 199 L N 0.990 122.293 121.223 0.132 0.000 2.187 199 L HA -0.033 4.304 4.340 -0.005 0.000 0.213 199 L C 2.589 179.523 176.870 0.106 0.000 1.100 199 L CA 1.393 56.324 54.840 0.151 0.000 0.765 199 L CB -0.700 41.417 42.059 0.097 0.000 0.904 199 L HN 0.605 nan 8.230 nan 0.000 0.437 200 G N -1.784 107.055 108.800 0.065 0.000 2.796 200 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.210 200 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.210 200 G C 1.514 176.428 174.900 0.024 0.000 1.146 200 G CA 0.808 45.934 45.100 0.043 0.000 0.779 200 G HN 0.415 nan 8.290 nan 0.000 0.535 201 T N -2.879 111.684 114.554 0.016 0.000 3.000 201 T HA 0.236 4.583 4.350 -0.005 0.000 0.248 201 T C 0.910 175.578 174.700 -0.053 0.000 1.034 201 T CA 0.051 62.144 62.100 -0.010 0.000 1.060 201 T CB 0.312 69.177 68.868 -0.005 0.000 0.983 201 T HN 0.139 nan 8.240 nan 0.000 0.482 202 Q N 1.950 121.699 119.800 -0.086 0.000 2.256 202 Q HA 0.530 4.868 4.340 -0.005 0.000 0.257 202 Q C -1.111 174.632 176.000 -0.429 0.000 0.936 202 Q CA -0.118 55.528 55.803 -0.262 0.000 0.903 202 Q CB 1.513 30.064 28.738 -0.310 0.000 1.263 202 Q HN 0.188 nan 8.270 nan 0.000 0.440 203 T N 4.382 118.675 114.554 -0.436 0.000 2.837 203 T HA 0.474 4.821 4.350 -0.005 0.000 0.285 203 T C -1.212 173.211 174.700 -0.461 0.000 0.984 203 T CA -0.065 61.847 62.100 -0.314 0.000 1.049 203 T CB 0.213 69.010 68.868 -0.119 0.000 0.947 203 T HN 0.391 nan 8.240 nan 0.000 0.472 204 Y N 2.890 123.270 120.300 0.134 0.000 2.331 204 Y HA 0.544 5.092 4.550 -0.005 0.000 0.334 204 Y C -0.002 176.064 175.900 0.277 0.000 0.960 204 Y CA -1.243 57.003 58.100 0.243 0.000 1.130 204 Y CB 1.014 39.621 38.460 0.245 0.000 1.164 204 Y HN 0.366 nan 8.280 nan 0.000 0.458 205 I N 3.654 124.450 120.570 0.376 0.000 2.465 205 I HA 0.342 4.509 4.170 -0.005 0.000 0.291 205 I C -0.356 175.675 176.117 -0.144 0.000 1.014 205 I CA -0.912 60.460 61.300 0.120 0.000 1.093 205 I CB 1.501 39.525 38.000 0.041 0.000 1.267 205 I HN 0.712 nan 8.210 nan 0.000 0.431 206 C N 3.528 122.536 119.300 -0.487 0.000 2.295 206 C HA 0.595 5.053 4.460 -0.005 0.000 0.331 206 C C -0.141 174.562 174.990 -0.479 0.000 1.280 206 C CA -0.843 57.604 59.018 -0.953 0.000 1.746 206 C CB -0.677 26.260 27.740 -1.337 0.000 2.328 206 C HN 0.800 nan 8.230 nan 0.000 0.521 207 N N 2.321 120.776 118.700 -0.408 0.000 2.457 207 N HA 0.540 5.277 4.740 -0.005 0.000 0.250 207 N C -0.789 174.586 175.510 -0.224 0.000 0.982 207 N CA -0.405 52.504 53.050 -0.236 0.000 0.941 207 N CB 1.592 39.984 38.487 -0.157 0.000 1.120 207 N HN 0.650 nan 8.380 nan 0.000 0.505 208 V N 2.248 122.049 119.914 -0.190 0.000 2.483 208 V HA 0.390 4.507 4.120 -0.005 0.000 0.295 208 V C -0.137 175.883 176.094 -0.123 0.000 1.035 208 V CA -0.811 61.389 62.300 -0.167 0.000 0.896 208 V CB 1.429 33.146 31.823 -0.178 0.000 0.986 208 V HN 0.751 nan 8.190 nan 0.000 0.447 209 N N 1.748 120.382 118.700 -0.110 0.000 2.430 209 N HA 0.409 5.146 4.740 -0.005 0.000 0.290 209 N C -1.560 173.916 175.510 -0.057 0.000 1.063 209 N CA -0.589 52.414 53.050 -0.078 0.000 0.883 209 N CB 1.272 39.715 38.487 -0.072 0.000 1.465 209 N HN 0.874 nan 8.380 nan 0.000 0.493 210 H N 2.932 121.909 119.070 -0.156 0.000 2.736 210 H HA 0.322 4.875 4.556 -0.005 0.000 0.271 210 H C 0.293 175.563 175.328 -0.097 0.000 1.184 210 H CA -0.348 55.600 56.048 -0.167 0.000 1.378 210 H CB 0.801 30.442 29.762 -0.203 0.000 1.428 210 H HN 0.545 nan 8.280 nan 0.000 0.500 211 K N 3.634 123.859 120.400 -0.292 0.000 2.057 211 K HA -0.057 4.260 4.320 -0.005 0.000 0.207 211 K C -0.905 175.511 176.600 -0.307 0.000 1.049 211 K CA 1.494 57.636 56.287 -0.242 0.000 0.931 211 K CB -0.614 31.788 32.500 -0.163 0.000 0.714 211 K HN 0.474 nan 8.250 nan 0.000 0.440 212 P HA -0.204 nan 4.420 nan 0.000 0.217 212 P C 1.016 178.193 177.300 -0.204 0.000 1.151 212 P CA 1.709 64.611 63.100 -0.331 0.000 0.849 212 P CB 0.074 31.544 31.700 -0.383 0.000 0.787 213 S N -3.374 112.192 115.700 -0.223 0.000 2.539 213 S HA 0.142 4.609 4.470 -0.005 0.000 0.221 213 S C 0.418 175.022 174.600 0.006 0.000 0.987 213 S CA -0.209 58.001 58.200 0.016 0.000 0.929 213 S CB -1.104 62.235 63.200 0.232 0.000 0.832 213 S HN 0.081 nan 8.310 nan 0.000 0.492 214 N N 0.787 119.454 118.700 -0.055 0.000 2.738 214 N HA -0.124 4.613 4.740 -0.005 0.000 0.249 214 N C -1.181 174.325 175.510 -0.007 0.000 1.047 214 N CA 0.956 53.985 53.050 -0.036 0.000 0.707 214 N CB -1.672 36.798 38.487 -0.028 0.000 0.937 214 N HN 0.379 nan 8.380 nan 0.000 0.545 215 T N 0.906 115.469 114.554 0.014 0.000 2.770 215 T HA 0.399 4.746 4.350 -0.005 0.000 0.283 215 T C 0.018 174.710 174.700 -0.013 0.000 0.988 215 T CA -0.425 61.684 62.100 0.015 0.000 0.957 215 T CB 1.445 70.340 68.868 0.046 0.000 0.930 215 T HN 0.053 nan 8.240 nan 0.000 0.443 216 K N 2.374 122.755 120.400 -0.032 0.000 2.345 216 K HA 0.759 5.076 4.320 -0.005 0.000 0.255 216 K C -1.344 175.222 176.600 -0.057 0.000 0.934 216 K CA -0.811 55.446 56.287 -0.050 0.000 0.801 216 K CB 2.348 34.821 32.500 -0.045 0.000 1.137 216 K HN 0.286 nan 8.250 nan 0.000 0.424 217 V N 2.367 122.234 119.914 -0.078 0.000 2.733 217 V HA 0.239 4.357 4.120 -0.005 0.000 0.306 217 V C -1.339 174.696 176.094 -0.098 0.000 1.084 217 V CA -1.002 61.249 62.300 -0.082 0.000 0.905 217 V CB 2.188 33.951 31.823 -0.099 0.000 1.010 217 V HN 0.715 nan 8.190 nan 0.000 0.424 218 D N 3.557 123.910 120.400 -0.080 0.000 2.414 218 D HA 0.451 5.088 4.640 -0.005 0.000 0.232 218 D C -0.380 175.876 176.300 -0.073 0.000 1.070 218 D CA -0.438 53.509 54.000 -0.087 0.000 0.839 218 D CB 2.102 42.866 40.800 -0.060 0.000 1.079 218 D HN 0.471 nan 8.370 nan 0.000 0.521 219 K N 1.738 122.080 120.400 -0.096 0.000 2.274 219 K HA 0.275 4.592 4.320 -0.005 0.000 0.262 219 K C -0.598 175.993 176.600 -0.015 0.000 0.961 219 K CA -0.795 55.461 56.287 -0.052 0.000 0.833 219 K CB 1.268 33.731 32.500 -0.063 0.000 1.102 219 K HN 0.046 nan 8.250 nan 0.000 0.436 220 K N 3.773 124.194 120.400 0.034 0.000 2.258 220 K HA 0.284 4.601 4.320 -0.005 0.000 0.284 220 K C -1.138 175.539 176.600 0.129 0.000 1.051 220 K CA -0.670 55.668 56.287 0.085 0.000 0.923 220 K CB 0.820 33.362 32.500 0.069 0.000 1.046 220 K HN 0.422 nan 8.250 nan 0.000 0.474 221 V N 5.899 125.940 119.914 0.211 0.000 2.370 221 V HA 0.268 4.385 4.120 -0.005 0.000 0.283 221 V C -0.356 175.868 176.094 0.216 0.000 1.023 221 V CA -0.499 61.937 62.300 0.227 0.000 0.857 221 V CB 0.952 32.969 31.823 0.322 0.000 0.985 221 V HN 0.947 nan 8.190 nan 0.000 0.443 222 E N 5.897 126.190 120.200 0.154 0.000 2.393 222 E HA 0.597 4.944 4.350 -0.005 0.000 0.273 222 E C -3.060 173.600 176.600 0.099 0.000 0.918 222 E CA -2.427 54.054 56.400 0.135 0.000 0.773 222 E CB 2.371 32.137 29.700 0.109 0.000 1.275 222 E HN 0.373 nan 8.360 nan 0.000 0.451 223 P HA 0.012 nan 4.420 nan 0.000 0.267 223 P C -0.568 176.765 177.300 0.054 0.000 1.209 223 P CA 0.080 63.217 63.100 0.062 0.000 0.763 223 P CB 0.968 32.701 31.700 0.054 0.000 0.816 224 K N 0.000 120.428 120.400 0.046 0.000 2.780 224 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 224 K CA 0.000 56.311 56.287 0.040 0.000 0.838 224 K CB 0.000 32.521 32.500 0.035 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543