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 3lrs_1_C DATA FIRST_RESID 1 DATA SEQUENCE QEQLVESGGG VVQPGGSLRL ScLASGFTFH KYGMHWVRQA PGKGLEWVAL DATA SEQUENCE IDDGMRKYHS DSMWGRVTIS RDNSKNTLYL QLKVEDTAMF FcAREAGGPM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.057 176.000 0.095 0.000 1.003 1 Q CA 0.000 55.839 55.803 0.061 0.000 1.022 1 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 2 E N 1.535 121.797 120.200 0.103 0.000 2.384 2 E HA 0.167 4.517 4.350 -0.000 0.000 0.266 2 E C -0.814 175.873 176.600 0.145 0.000 1.012 2 E CA 0.473 56.979 56.400 0.177 0.000 0.901 2 E CB 0.712 30.410 29.700 -0.004 0.000 0.967 2 E HN 0.224 nan 8.360 nan 0.000 0.435 3 Q N 2.714 122.640 119.800 0.210 0.000 2.391 3 Q HA 0.530 4.870 4.340 -0.000 0.000 0.279 3 Q C -1.878 174.211 176.000 0.148 0.000 1.028 3 Q CA -0.679 55.206 55.803 0.136 0.000 0.836 3 Q CB 1.171 29.959 28.738 0.084 0.000 1.414 3 Q HN 0.502 nan 8.270 nan 0.000 0.397 4 L N 2.631 123.918 121.223 0.107 0.000 2.431 4 L HA 0.769 5.109 4.340 -0.000 0.000 0.266 4 L C -1.046 175.860 176.870 0.060 0.000 0.978 4 L CA -1.107 53.775 54.840 0.070 0.000 0.822 4 L CB 2.239 44.337 42.059 0.065 0.000 1.310 4 L HN 0.515 nan 8.230 nan 0.000 0.409 5 V N -0.246 119.685 119.914 0.030 0.000 2.623 5 V HA 0.651 4.771 4.120 -0.000 0.000 0.304 5 V C -0.868 175.256 176.094 0.051 0.000 1.054 5 V CA -0.357 61.971 62.300 0.047 0.000 0.882 5 V CB 2.011 33.855 31.823 0.035 0.000 1.002 5 V HN 0.759 nan 8.190 nan 0.000 0.424 6 E N 3.706 123.961 120.200 0.092 0.000 2.242 6 E HA 0.814 5.164 4.350 -0.000 0.000 0.275 6 E C -0.015 176.648 176.600 0.105 0.000 1.002 6 E CA -0.179 56.309 56.400 0.147 0.000 0.841 6 E CB 1.902 31.748 29.700 0.243 0.000 1.109 6 E HN 1.125 nan 8.360 nan 0.000 0.394 7 S N -0.256 115.506 115.700 0.103 0.000 2.720 7 S HA 0.815 5.285 4.470 -0.000 0.000 0.287 7 S C 0.687 175.317 174.600 0.050 0.000 1.168 7 S CA -0.473 57.766 58.200 0.064 0.000 0.832 7 S CB 1.591 64.819 63.200 0.047 0.000 1.166 7 S HN 0.904 nan 8.310 nan 0.000 0.493 8 G N -0.707 108.108 108.800 0.024 0.000 2.238 8 G HA2 0.024 3.983 3.960 -0.000 0.000 0.217 8 G HA3 0.024 3.983 3.960 -0.000 0.000 0.217 8 G C 0.688 175.571 174.900 -0.028 0.000 0.996 8 G CA 0.188 45.286 45.100 -0.003 0.000 0.632 8 G HN 1.434 nan 8.290 nan 0.000 0.503 9 G N -0.194 108.598 108.800 -0.013 0.000 2.590 9 G HA2 0.664 4.624 3.960 -0.000 0.000 0.276 9 G HA3 0.664 4.624 3.960 -0.000 0.000 0.276 9 G C 0.944 175.849 174.900 0.009 0.000 1.337 9 G CA 1.544 46.639 45.100 -0.009 0.000 1.030 9 G HN 2.061 nan 8.290 nan 0.000 0.534 10 G N -3.141 105.677 108.800 0.030 0.000 2.353 10 G HA2 0.271 4.231 3.960 -0.000 0.000 0.615 10 G HA3 0.271 4.231 3.960 -0.000 0.000 0.615 10 G C -0.777 174.163 174.900 0.065 0.000 1.280 10 G CA -0.301 44.828 45.100 0.048 0.000 1.000 10 G HN 1.310 nan 8.290 nan 0.000 0.516 11 V N 0.311 120.279 119.914 0.090 0.000 2.583 11 V HA 0.600 4.720 4.120 -0.000 0.000 0.287 11 V C 1.005 177.137 176.094 0.063 0.000 1.051 11 V CA 0.415 62.787 62.300 0.120 0.000 1.010 11 V CB 0.654 32.592 31.823 0.193 0.000 0.988 11 V HN 1.864 nan 8.190 nan 0.000 0.478 12 V N 1.989 121.929 119.914 0.043 0.000 3.087 12 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 12 V C -0.833 175.254 176.094 -0.011 0.000 1.187 12 V CA -0.952 61.352 62.300 0.006 0.000 0.999 12 V CB 1.866 33.681 31.823 -0.013 0.000 1.049 12 V HN 0.787 nan 8.190 nan 0.000 0.431 13 Q N 2.089 121.875 119.800 -0.024 0.000 2.260 13 Q HA 0.491 4.831 4.340 -0.000 0.000 0.242 13 Q C -2.514 173.465 176.000 -0.035 0.000 0.932 13 Q CA -1.765 54.014 55.803 -0.039 0.000 0.891 13 Q CB 1.684 30.399 28.738 -0.039 0.000 1.222 13 Q HN 0.602 nan 8.270 nan 0.000 0.453 14 P HA -0.049 nan 4.420 nan 0.000 0.266 14 P C 0.450 177.735 177.300 -0.026 0.000 1.195 14 P CA 0.916 63.997 63.100 -0.030 0.000 0.768 14 P CB 0.446 32.124 31.700 -0.036 0.000 0.838 15 G N 1.231 110.019 108.800 -0.020 0.000 2.253 15 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.251 15 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.251 15 G C 0.663 175.549 174.900 -0.023 0.000 0.998 15 G CA -0.026 45.062 45.100 -0.019 0.000 0.621 15 G HN 0.908 nan 8.290 nan 0.000 0.524 16 G N -0.128 108.656 108.800 -0.027 0.000 2.572 16 G HA2 0.555 4.515 3.960 -0.000 0.000 0.261 16 G HA3 0.555 4.515 3.960 -0.000 0.000 0.261 16 G C 0.182 175.058 174.900 -0.040 0.000 1.197 16 G CA 1.058 46.140 45.100 -0.031 0.000 0.870 16 G HN 1.367 nan 8.290 nan 0.000 0.548 17 S N -0.618 115.055 115.700 -0.045 0.000 2.475 17 S HA 0.646 5.116 4.470 -0.000 0.000 0.298 17 S C -0.926 173.631 174.600 -0.072 0.000 1.119 17 S CA -0.689 57.475 58.200 -0.059 0.000 1.085 17 S CB 1.257 64.425 63.200 -0.053 0.000 1.028 17 S HN 0.784 nan 8.310 nan 0.000 0.489 18 L N 4.005 125.168 121.223 -0.101 0.000 2.422 18 L HA 0.681 5.021 4.340 -0.000 0.000 0.264 18 L C -0.803 175.977 176.870 -0.151 0.000 0.984 18 L CA -0.419 54.348 54.840 -0.122 0.000 0.819 18 L CB 2.097 44.064 42.059 -0.153 0.000 1.330 18 L HN 0.853 nan 8.230 nan 0.000 0.410 19 R N 5.021 125.448 120.500 -0.123 0.000 2.409 19 R HA 0.671 5.011 4.340 -0.000 0.000 0.313 19 R C -1.571 174.673 176.300 -0.093 0.000 0.953 19 R CA -0.580 55.455 56.100 -0.108 0.000 0.849 19 R CB 0.850 31.116 30.300 -0.057 0.000 1.171 19 R HN 0.789 nan 8.270 nan 0.000 0.458 20 L N 2.140 123.258 121.223 -0.176 0.000 2.399 20 L HA 0.511 4.851 4.340 -0.000 0.000 0.265 20 L C 0.037 176.965 176.870 0.097 0.000 1.089 20 L CA -0.676 54.079 54.840 -0.142 0.000 0.802 20 L CB 1.902 43.689 42.059 -0.453 0.000 1.180 20 L HN 0.628 nan 8.230 nan 0.000 0.454 21 S N -0.167 115.644 115.700 0.185 0.000 2.570 21 S HA 0.492 4.961 4.470 -0.000 0.000 0.286 21 S C -1.374 173.349 174.600 0.206 0.000 1.099 21 S CA -0.523 57.782 58.200 0.176 0.000 0.913 21 S CB 2.136 65.406 63.200 0.117 0.000 1.085 21 S HN 0.678 nan 8.310 nan 0.000 0.480 22 c N 3.828 122.444 118.600 0.026 0.000 2.660 22 c HA 0.529 5.099 4.570 -0.000 0.000 0.336 22 c C -0.659 173.321 174.090 -0.183 0.000 1.058 22 c CA -0.574 55.732 56.329 -0.038 0.000 1.368 22 c CB -1.115 41.302 42.510 -0.155 0.000 1.884 22 c HN 0.920 nan 8.230 nan 0.000 0.454 23 L N 5.808 126.944 121.223 -0.145 0.000 2.281 23 L HA 0.645 4.985 4.340 -0.000 0.000 0.285 23 L C 0.476 177.222 176.870 -0.207 0.000 1.074 23 L CA 0.097 54.810 54.840 -0.210 0.000 0.817 23 L CB 1.182 43.162 42.059 -0.131 0.000 1.168 23 L HN 0.864 nan 8.230 nan 0.000 0.434 24 A N 3.929 126.535 122.820 -0.357 0.000 2.317 24 A HA 0.745 5.065 4.320 -0.000 0.000 0.327 24 A C -0.407 176.975 177.584 -0.335 0.000 1.178 24 A CA -0.314 51.544 52.037 -0.298 0.000 0.817 24 A CB 1.327 20.104 19.000 -0.373 0.000 1.189 24 A HN 0.741 nan 8.150 nan 0.000 0.489 25 S N 0.342 115.914 115.700 -0.213 0.000 2.618 25 S HA 0.759 5.229 4.470 -0.000 0.000 0.277 25 S C 0.458 175.015 174.600 -0.072 0.000 1.138 25 S CA 0.031 58.126 58.200 -0.175 0.000 0.844 25 S CB 1.248 64.399 63.200 -0.081 0.000 1.127 25 S HN 2.589 nan 8.310 nan 0.000 0.474 26 G N 0.153 108.936 108.800 -0.029 0.000 2.143 26 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.249 26 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.249 26 G C -0.208 174.844 174.900 0.253 0.000 0.981 26 G CA 0.618 45.782 45.100 0.106 0.000 0.665 26 G HN 2.038 nan 8.290 nan 0.000 0.528 27 F N -3.137 116.826 119.950 0.022 0.000 2.807 27 F HA 0.656 5.183 4.527 -0.000 0.000 0.316 27 F C -0.240 175.618 175.800 0.097 0.000 1.162 27 F CA -0.886 57.137 58.000 0.039 0.000 0.910 27 F CB 0.353 39.328 39.000 -0.042 0.000 1.314 27 F HN 0.043 nan 8.300 nan 0.000 0.454 28 T N 3.210 117.929 114.554 0.274 0.000 2.848 28 T HA 0.105 4.455 4.350 -0.000 0.000 0.283 28 T C 0.616 175.409 174.700 0.156 0.000 0.919 28 T CA 0.002 62.164 62.100 0.104 0.000 1.071 28 T CB -0.258 68.611 68.868 0.001 0.000 0.912 28 T HN 0.578 nan 8.240 nan 0.000 0.570 29 F N 4.060 123.905 119.950 -0.175 0.000 2.095 29 F HA -0.222 4.304 4.527 -0.000 0.000 0.298 29 F C 2.486 178.364 175.800 0.130 0.000 1.104 29 F CA 1.698 59.641 58.000 -0.094 0.000 1.232 29 F CB -0.193 38.687 39.000 -0.199 0.000 0.987 29 F HN 0.798 nan 8.300 nan 0.000 0.475 30 H N -0.740 118.368 119.070 0.063 0.000 2.567 30 H HA 0.028 4.584 4.556 -0.000 0.000 0.276 30 H C 1.349 176.636 175.328 -0.069 0.000 1.016 30 H CA 0.787 56.796 56.048 -0.064 0.000 1.186 30 H CB -0.495 29.296 29.762 0.049 0.000 1.351 30 H HN 0.332 nan 8.280 nan 0.000 0.605 31 K N 0.214 120.423 120.400 -0.317 0.000 2.379 31 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 31 K C -0.461 175.891 176.600 -0.414 0.000 1.031 31 K CA 0.087 56.158 56.287 -0.360 0.000 1.037 31 K CB 0.452 32.676 32.500 -0.460 0.000 0.824 31 K HN 0.266 nan 8.250 nan 0.000 0.516 32 Y N -0.259 119.947 120.300 -0.157 0.000 2.509 32 Y HA 0.396 4.946 4.550 -0.000 0.000 0.341 32 Y C 0.922 176.710 175.900 -0.186 0.000 1.038 32 Y CA -1.138 56.879 58.100 -0.139 0.000 1.089 32 Y CB 1.317 39.710 38.460 -0.112 0.000 1.241 32 Y HN -0.099 nan 8.280 nan 0.000 0.468 33 G N 2.108 110.917 108.800 0.014 0.000 2.569 33 G HA2 0.464 4.424 3.960 -0.000 0.000 0.249 33 G HA3 0.464 4.424 3.960 -0.000 0.000 0.249 33 G C -0.719 174.132 174.900 -0.083 0.000 1.216 33 G CA -0.526 44.537 45.100 -0.063 0.000 0.845 33 G HN 0.342 nan 8.290 nan 0.000 0.568 34 M N 1.131 120.638 119.600 -0.156 0.000 2.386 34 M HA 0.330 4.810 4.480 -0.000 0.000 0.293 34 M C -0.751 175.405 176.300 -0.239 0.000 1.120 34 M CA -0.627 54.584 55.300 -0.149 0.000 0.909 34 M CB 2.049 34.588 32.600 -0.103 0.000 1.661 34 M HN 0.581 nan 8.290 nan 0.000 0.452 35 H N 0.112 119.079 119.070 -0.172 0.000 2.595 35 H HA 0.478 5.034 4.556 -0.000 0.000 0.346 35 H C -1.289 173.844 175.328 -0.325 0.000 1.181 35 H CA -0.190 55.792 56.048 -0.111 0.000 1.242 35 H CB 1.793 31.550 29.762 -0.008 0.000 1.652 35 H HN 0.643 nan 8.280 nan 0.000 0.548 36 W N 0.535 121.881 121.300 0.076 0.000 2.666 36 W HA 0.490 5.150 4.660 -0.000 0.000 0.334 36 W C -0.917 175.620 176.519 0.029 0.000 1.051 36 W CA -0.490 56.900 57.345 0.076 0.000 1.224 36 W CB 1.758 31.269 29.460 0.086 0.000 1.405 36 W HN 0.129 nan 8.180 nan 0.000 0.513 37 V N 3.439 123.600 119.914 0.413 0.000 2.808 37 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 37 V C -0.350 175.936 176.094 0.319 0.000 1.099 37 V CA -1.276 61.212 62.300 0.313 0.000 0.920 37 V CB 1.981 34.011 31.823 0.344 0.000 1.014 37 V HN 0.636 nan 8.190 nan 0.000 0.425 38 R N 2.911 123.461 120.500 0.083 0.000 2.923 38 R HA 0.893 5.233 4.340 -0.000 0.000 0.252 38 R C -0.946 175.353 176.300 -0.001 0.000 1.130 38 R CA -0.985 54.982 56.100 -0.223 0.000 1.043 38 R CB 2.057 31.906 30.300 -0.752 0.000 1.205 38 R HN 0.603 nan 8.270 nan 0.000 0.495 39 Q N 0.912 120.682 119.800 -0.050 0.000 2.567 39 Q HA 0.385 4.725 4.340 -0.000 0.000 0.233 39 Q C -1.555 174.457 176.000 0.020 0.000 0.833 39 Q CA -0.403 55.441 55.803 0.068 0.000 0.844 39 Q CB 2.006 30.896 28.738 0.254 0.000 1.423 39 Q HN 0.874 nan 8.270 nan 0.000 0.442 40 A N 4.324 127.150 122.820 0.010 0.000 2.448 40 A HA 0.481 4.801 4.320 -0.000 0.000 0.239 40 A C -2.282 175.334 177.584 0.053 0.000 1.080 40 A CA -0.885 51.169 52.037 0.029 0.000 0.779 40 A CB -0.196 18.822 19.000 0.031 0.000 1.026 40 A HN 0.554 nan 8.150 nan 0.000 0.499 41 P HA 0.245 nan 4.420 nan 0.000 0.261 41 P C 0.908 178.248 177.300 0.067 0.000 1.203 41 P CA 1.866 65.011 63.100 0.075 0.000 0.767 41 P CB 0.432 32.186 31.700 0.091 0.000 0.785 42 G N 1.878 110.717 108.800 0.066 0.000 2.184 42 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.264 42 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.264 42 G C 0.368 175.295 174.900 0.046 0.000 0.975 42 G CA 0.069 45.203 45.100 0.056 0.000 0.642 42 G HN 0.454 nan 8.290 nan 0.000 0.536 43 K N 0.219 120.647 120.400 0.047 0.000 2.416 43 K HA 0.725 5.045 4.320 -0.000 0.000 0.244 43 K C 0.899 177.521 176.600 0.037 0.000 1.044 43 K CA 0.020 56.331 56.287 0.039 0.000 0.972 43 K CB 0.347 32.870 32.500 0.039 0.000 1.286 43 K HN 0.377 nan 8.250 nan 0.000 0.500 44 G N 0.030 108.849 108.800 0.032 0.000 2.488 44 G HA2 0.499 4.459 3.960 -0.000 0.000 0.318 44 G HA3 0.499 4.459 3.960 -0.000 0.000 0.318 44 G C -0.270 174.653 174.900 0.038 0.000 1.188 44 G CA -0.798 44.317 45.100 0.024 0.000 0.944 44 G HN 0.296 nan 8.290 nan 0.000 0.495 45 L N -0.106 121.135 121.223 0.029 0.000 2.483 45 L HA 0.313 4.653 4.340 -0.000 0.000 0.276 45 L C 0.532 177.458 176.870 0.095 0.000 1.213 45 L CA 0.256 55.136 54.840 0.067 0.000 0.843 45 L CB 0.669 42.758 42.059 0.050 0.000 1.107 45 L HN 0.628 nan 8.230 nan 0.000 0.487 46 E N 1.978 122.254 120.200 0.126 0.000 2.274 46 E HA 0.128 4.478 4.350 -0.000 0.000 0.269 46 E C -1.459 175.269 176.600 0.214 0.000 0.891 46 E CA -0.818 55.668 56.400 0.143 0.000 0.784 46 E CB 1.017 30.766 29.700 0.082 0.000 1.225 46 E HN 0.458 nan 8.360 nan 0.000 0.412 47 W N 5.365 126.710 121.300 0.075 0.000 2.223 47 W HA 0.144 4.804 4.660 -0.000 0.000 0.334 47 W C -0.250 176.346 176.519 0.127 0.000 1.334 47 W CA 0.206 57.616 57.345 0.107 0.000 1.246 47 W CB 1.064 30.575 29.460 0.085 0.000 1.184 47 W HN 0.450 nan 8.180 nan 0.000 0.563 48 V N 4.322 123.935 119.914 -0.501 0.000 2.911 48 V HA 0.505 4.625 4.120 -0.000 0.000 0.237 48 V C 0.580 176.121 176.094 -0.922 0.000 1.156 48 V CA 0.846 62.873 62.300 -0.455 0.000 1.180 48 V CB -0.297 31.494 31.823 -0.053 0.000 0.932 48 V HN 0.740 nan 8.190 nan 0.000 0.483 49 A N 0.004 122.130 122.820 -1.156 0.000 2.590 49 A HA 0.710 5.030 4.320 -0.000 0.000 0.294 49 A C -2.196 175.240 177.584 -0.248 0.000 1.046 49 A CA -0.306 51.265 52.037 -0.777 0.000 0.684 49 A CB 1.591 20.496 19.000 -0.160 0.000 1.279 49 A HN 0.261 nan 8.150 nan 0.000 0.415 50 L N 1.706 122.971 121.223 0.070 0.000 2.388 50 L HA 0.953 5.293 4.340 -0.000 0.000 0.264 50 L C -0.780 176.142 176.870 0.087 0.000 0.998 50 L CA -0.417 54.469 54.840 0.077 0.000 0.817 50 L CB 1.656 43.825 42.059 0.183 0.000 1.338 50 L HN 1.006 nan 8.230 nan 0.000 0.414 51 I N 0.668 121.242 120.570 0.006 0.000 3.722 51 I HA 0.400 4.570 4.170 -0.000 0.000 0.285 51 I C -0.065 176.065 176.117 0.022 0.000 1.140 51 I CA -0.336 60.992 61.300 0.047 0.000 1.178 51 I CB 1.929 39.961 38.000 0.054 0.000 1.359 51 I HN 0.860 nan 8.210 nan 0.000 0.456 52 D N -0.064 120.314 120.400 -0.038 0.000 2.120 52 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 52 D C 1.002 177.288 176.300 -0.022 0.000 0.972 52 D CA 1.240 55.200 54.000 -0.066 0.000 0.837 52 D CB -0.505 40.255 40.800 -0.068 0.000 0.989 52 D HN 0.584 nan 8.370 nan 0.000 0.469 53 D N -0.725 119.681 120.400 0.011 0.000 2.340 53 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 53 D C 1.650 177.973 176.300 0.038 0.000 1.039 53 D CA 0.444 54.464 54.000 0.033 0.000 0.866 53 D CB -0.399 40.418 40.800 0.029 0.000 0.913 53 D HN 0.378 nan 8.370 nan 0.000 0.523 54 G N 0.468 109.288 108.800 0.033 0.000 2.203 54 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 54 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 54 G C 0.816 175.740 174.900 0.039 0.000 1.012 54 G CA 0.776 45.905 45.100 0.050 0.000 0.749 54 G HN 0.411 nan 8.290 nan 0.000 0.512 55 M N -1.268 118.346 119.600 0.023 0.000 2.516 55 M HA 0.188 4.668 4.480 -0.000 0.000 0.259 55 M C 1.416 177.704 176.300 -0.020 0.000 1.146 55 M CA 0.558 55.863 55.300 0.008 0.000 1.122 55 M CB 0.405 33.011 32.600 0.010 0.000 1.341 55 M HN 0.153 nan 8.290 nan 0.000 0.478 56 R N 1.319 121.805 120.500 -0.024 0.000 2.338 56 R HA 0.447 4.787 4.340 -0.000 0.000 0.317 56 R C -0.833 175.366 176.300 -0.169 0.000 0.968 56 R CA -0.257 55.780 56.100 -0.106 0.000 0.849 56 R CB 1.447 31.742 30.300 -0.008 0.000 1.128 56 R HN 0.050 nan 8.270 nan 0.000 0.448 57 K N 2.277 122.454 120.400 -0.372 0.000 2.340 57 K HA 0.481 4.801 4.320 -0.000 0.000 0.244 57 K C -1.301 174.861 176.600 -0.730 0.000 0.973 57 K CA -0.805 55.259 56.287 -0.373 0.000 0.828 57 K CB 2.016 34.377 32.500 -0.231 0.000 1.226 57 K HN 0.391 nan 8.250 nan 0.000 0.437 58 Y N 0.251 120.396 120.300 -0.257 0.000 2.362 58 Y HA 0.279 4.829 4.550 -0.000 0.000 0.326 58 Y C -0.862 174.924 175.900 -0.189 0.000 1.083 58 Y CA -0.909 57.161 58.100 -0.049 0.000 1.073 58 Y CB 1.594 40.187 38.460 0.221 0.000 1.211 58 Y HN 0.587 nan 8.280 nan 0.000 0.433 59 H N -0.260 118.955 119.070 0.242 0.000 2.538 59 H HA 0.438 4.994 4.556 -0.000 0.000 0.353 59 H C -0.254 175.123 175.328 0.082 0.000 1.109 59 H CA -1.075 54.975 56.048 0.003 0.000 1.192 59 H CB 1.925 31.672 29.762 -0.025 0.000 1.555 59 H HN 0.579 nan 8.280 nan 0.000 0.518 60 S N 1.184 116.882 115.700 -0.004 0.000 2.573 60 S HA -0.116 4.354 4.470 -0.000 0.000 0.297 60 S C 0.802 175.426 174.600 0.040 0.000 1.280 60 S CA -0.266 58.031 58.200 0.162 0.000 1.061 60 S CB 0.281 63.489 63.200 0.013 0.000 0.812 60 S HN 0.655 nan 8.310 nan 0.000 0.500 61 D N 2.397 122.815 120.400 0.030 0.000 2.269 61 D HA -0.031 4.609 4.640 -0.000 0.000 0.208 61 D C 1.476 177.476 176.300 -0.499 0.000 0.963 61 D CA 1.277 55.216 54.000 -0.102 0.000 0.864 61 D CB -0.229 40.568 40.800 -0.005 0.000 0.936 61 D HN 0.658 nan 8.370 nan 0.000 0.505 62 S N -0.473 114.890 115.700 -0.561 0.000 2.685 62 S HA 0.162 4.632 4.470 -0.000 0.000 0.240 62 S C 1.292 175.217 174.600 -1.125 0.000 0.967 62 S CA -0.221 57.349 58.200 -1.050 0.000 1.009 62 S CB 0.140 63.098 63.200 -0.403 0.000 0.776 62 S HN 0.024 nan 8.310 nan 0.000 0.467 63 M N -0.441 118.602 119.600 -0.929 0.000 2.331 63 M HA 0.254 4.734 4.480 -0.000 0.000 0.266 63 M C -0.489 175.524 176.300 -0.479 0.000 1.055 63 M CA 0.130 55.073 55.300 -0.594 0.000 1.048 63 M CB -0.971 31.486 32.600 -0.238 0.000 1.460 63 M HN 0.644 nan 8.290 nan 0.000 0.519 64 W N 1.274 122.589 121.300 0.025 0.000 5.121 64 W HA -0.190 4.470 4.660 0.000 0.000 0.372 64 W C 1.126 177.634 176.519 -0.019 0.000 1.394 64 W CA 0.132 57.482 57.345 0.009 0.000 0.885 64 W CB -2.782 26.683 29.460 0.008 0.000 2.520 64 W HN 0.599 nan 8.180 nan 0.000 1.455 65 G N -0.973 107.852 108.800 0.042 0.000 2.168 65 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.257 65 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.257 65 G C 1.222 176.087 174.900 -0.058 0.000 0.997 65 G CA 0.534 45.609 45.100 -0.041 0.000 0.708 65 G HN 0.522 nan 8.290 nan 0.000 0.520 66 R N -0.644 119.844 120.500 -0.019 0.000 2.153 66 R HA 0.233 4.573 4.340 -0.000 0.000 0.218 66 R C 1.508 177.761 176.300 -0.077 0.000 1.072 66 R CA 1.321 57.413 56.100 -0.014 0.000 0.990 66 R CB 0.077 30.408 30.300 0.051 0.000 0.889 66 R HN 0.769 nan 8.270 nan 0.000 0.452 67 V N -2.083 117.756 119.914 -0.126 0.000 2.769 67 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 67 V C -0.360 175.619 176.094 -0.190 0.000 1.058 67 V CA -0.654 61.565 62.300 -0.135 0.000 0.952 67 V CB 2.183 33.947 31.823 -0.099 0.000 1.019 67 V HN -0.161 nan 8.190 nan 0.000 0.445 68 T N 5.018 119.513 114.554 -0.099 0.000 2.949 68 T HA 0.497 4.847 4.350 -0.000 0.000 0.300 68 T C -0.472 174.302 174.700 0.124 0.000 0.988 68 T CA -0.089 62.007 62.100 -0.006 0.000 0.993 68 T CB 1.163 70.011 68.868 -0.033 0.000 0.984 68 T HN 0.877 nan 8.240 nan 0.000 0.442 69 I N 3.552 124.301 120.570 0.299 0.000 2.612 69 I HA 0.688 4.858 4.170 -0.000 0.000 0.295 69 I C 0.040 176.309 176.117 0.253 0.000 1.011 69 I CA 0.290 61.758 61.300 0.280 0.000 1.326 69 I CB 0.758 38.925 38.000 0.278 0.000 1.427 69 I HN 0.832 nan 8.210 nan 0.000 0.537 70 S N 6.254 122.137 115.700 0.306 0.000 2.636 70 S HA 0.668 5.138 4.470 -0.000 0.000 0.266 70 S C -1.156 173.678 174.600 0.389 0.000 1.147 70 S CA -1.142 57.229 58.200 0.286 0.000 0.815 70 S CB 1.871 65.209 63.200 0.231 0.000 1.119 70 S HN 0.910 nan 8.310 nan 0.000 0.470 71 R N -0.149 120.567 120.500 0.360 0.000 2.680 71 R HA 0.713 5.053 4.340 -0.000 0.000 0.269 71 R C -2.324 174.208 176.300 0.386 0.000 1.026 71 R CA -0.716 55.623 56.100 0.398 0.000 0.889 71 R CB 1.501 32.008 30.300 0.346 0.000 1.241 71 R HN 0.570 nan 8.270 nan 0.000 0.463 72 D N 1.066 121.703 120.400 0.397 0.000 2.438 72 D HA 0.229 4.869 4.640 -0.000 0.000 0.257 72 D C -0.222 176.220 176.300 0.236 0.000 1.148 72 D CA -0.518 53.658 54.000 0.294 0.000 0.902 72 D CB 1.069 42.066 40.800 0.328 0.000 1.062 72 D HN 0.507 nan 8.370 nan 0.000 0.518 73 N N 0.757 119.618 118.700 0.269 0.000 2.223 73 N HA -0.166 4.573 4.740 -0.000 0.000 0.185 73 N C 1.776 177.392 175.510 0.177 0.000 1.016 73 N CA 1.089 54.337 53.050 0.330 0.000 0.863 73 N CB 0.051 38.696 38.487 0.263 0.000 0.983 73 N HN 0.490 nan 8.380 nan 0.000 0.429 74 S N 0.130 115.889 115.700 0.098 0.000 2.423 74 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 74 S C 1.471 176.083 174.600 0.021 0.000 1.014 74 S CA 0.748 58.975 58.200 0.046 0.000 0.965 74 S CB -0.039 63.181 63.200 0.033 0.000 0.785 74 S HN 0.224 nan 8.310 nan 0.000 0.495 75 K N 0.598 121.009 120.400 0.018 0.000 2.374 75 K HA 0.241 4.561 4.320 -0.000 0.000 0.196 75 K C -0.225 176.275 176.600 -0.166 0.000 1.023 75 K CA 0.022 56.289 56.287 -0.033 0.000 1.103 75 K CB -0.006 32.511 32.500 0.028 0.000 0.848 75 K HN 0.189 nan 8.250 nan 0.000 0.528 76 N N 1.451 120.012 118.700 -0.232 0.000 2.708 76 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 76 N C -1.268 173.603 175.510 -1.064 0.000 1.097 76 N CA 1.247 53.885 53.050 -0.688 0.000 0.710 76 N CB -1.300 36.897 38.487 -0.483 0.000 1.032 76 N HN 0.128 nan 8.380 nan 0.000 0.551 77 T N 0.084 114.223 114.554 -0.692 0.000 2.856 77 T HA 0.619 4.968 4.350 -0.000 0.000 0.283 77 T C -0.039 174.368 174.700 -0.489 0.000 1.008 77 T CA -0.667 61.054 62.100 -0.631 0.000 0.997 77 T CB 2.381 70.925 68.868 -0.539 0.000 0.992 77 T HN 0.153 nan 8.240 nan 0.000 0.454 78 L N 2.975 123.974 121.223 -0.374 0.000 2.331 78 L HA 0.715 5.055 4.340 -0.000 0.000 0.275 78 L C -1.682 175.080 176.870 -0.181 0.000 1.022 78 L CA -0.519 54.273 54.840 -0.079 0.000 0.812 78 L CB 0.762 42.868 42.059 0.079 0.000 1.257 78 L HN 0.628 nan 8.230 nan 0.000 0.435 79 Y N 3.886 124.434 120.300 0.413 0.000 2.602 79 Y HA 0.721 5.271 4.550 -0.000 0.000 0.342 79 Y C -0.963 175.105 175.900 0.280 0.000 1.029 79 Y CA -0.947 57.349 58.100 0.327 0.000 1.080 79 Y CB 1.852 40.399 38.460 0.146 0.000 1.284 79 Y HN 0.497 nan 8.280 nan 0.000 0.485 80 L N 2.389 123.636 121.223 0.040 0.000 2.518 80 L HA 0.469 4.809 4.340 -0.000 0.000 0.262 80 L C -1.171 175.544 176.870 -0.257 0.000 0.982 80 L CA -0.544 54.092 54.840 -0.340 0.000 0.873 80 L CB 1.328 42.653 42.059 -1.224 0.000 1.198 80 L HN 0.654 nan 8.230 nan 0.000 0.427 81 Q N 4.217 123.939 119.800 -0.130 0.000 2.261 81 Q HA 0.817 5.157 4.340 -0.000 0.000 0.252 81 Q C -1.754 174.155 176.000 -0.153 0.000 0.915 81 Q CA 0.238 55.965 55.803 -0.126 0.000 0.915 81 Q CB 1.098 29.790 28.738 -0.077 0.000 1.204 81 Q HN 0.742 nan 8.270 nan 0.000 0.421 82 L N 2.845 124.066 121.223 -0.003 0.000 2.672 82 L HA 0.517 4.857 4.340 -0.000 0.000 0.256 82 L C -0.933 175.946 176.870 0.014 0.000 0.946 82 L CA -0.756 54.088 54.840 0.006 0.000 0.889 82 L CB 2.323 44.375 42.059 -0.012 0.000 1.441 82 L HN 0.609 nan 8.230 nan 0.000 0.418 83 K N 0.393 120.811 120.400 0.031 0.000 2.395 83 K HA 0.504 4.824 4.320 -0.000 0.000 0.245 83 K C 0.454 177.067 176.600 0.022 0.000 1.017 83 K CA -0.942 55.359 56.287 0.024 0.000 0.852 83 K CB 2.532 35.057 32.500 0.041 0.000 1.311 83 K HN 0.226 nan 8.250 nan 0.000 0.452 84 V N 1.160 121.077 119.914 0.004 0.000 2.392 84 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 84 V C 1.254 177.359 176.094 0.018 0.000 1.059 84 V CA 1.869 64.167 62.300 -0.004 0.000 1.051 84 V CB -0.566 31.240 31.823 -0.028 0.000 0.658 84 V HN 0.707 nan 8.190 nan 0.000 0.455 85 E N -0.198 120.021 120.200 0.032 0.000 2.516 85 E HA -0.106 4.244 4.350 -0.000 0.000 0.199 85 E C 1.342 177.984 176.600 0.070 0.000 1.069 85 E CA 0.472 56.900 56.400 0.046 0.000 0.876 85 E CB -0.131 29.602 29.700 0.054 0.000 0.843 85 E HN 0.552 nan 8.360 nan 0.000 0.530 86 D N -0.045 120.406 120.400 0.084 0.000 2.340 86 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 86 D C -0.105 176.293 176.300 0.163 0.000 1.039 86 D CA 0.350 54.426 54.000 0.127 0.000 0.866 86 D CB 0.087 40.965 40.800 0.131 0.000 0.913 86 D HN -0.014 nan 8.370 nan 0.000 0.523 87 T N 1.657 116.281 114.554 0.118 0.000 2.738 87 T HA 0.329 4.678 4.350 -0.000 0.000 0.277 87 T C 0.184 174.962 174.700 0.131 0.000 0.981 87 T CA 0.226 62.404 62.100 0.131 0.000 1.211 87 T CB 0.224 69.145 68.868 0.089 0.000 0.932 87 T HN 0.120 nan 8.240 nan 0.000 0.522 88 A N 4.180 127.114 122.820 0.191 0.000 2.586 88 A HA 0.726 5.045 4.320 -0.000 0.000 0.290 88 A C -0.794 176.864 177.584 0.123 0.000 1.086 88 A CA -1.039 51.044 52.037 0.077 0.000 0.665 88 A CB 1.193 20.109 19.000 -0.139 0.000 1.279 88 A HN 0.689 nan 8.150 nan 0.000 0.423 89 M N 0.669 120.269 119.600 -0.002 0.000 2.211 89 M HA 0.667 5.147 4.480 -0.000 0.000 0.356 89 M C -1.748 174.444 176.300 -0.181 0.000 1.216 89 M CA 0.278 55.549 55.300 -0.048 0.000 1.134 89 M CB -0.394 32.130 32.600 -0.127 0.000 1.564 89 M HN 0.416 nan 8.290 nan 0.000 0.463 90 F N 5.216 125.089 119.950 -0.127 0.000 2.449 90 F HA 0.536 5.063 4.527 -0.000 0.000 0.342 90 F C -1.122 174.724 175.800 0.077 0.000 1.127 90 F CA -0.285 57.756 58.000 0.069 0.000 0.975 90 F CB 1.028 40.083 39.000 0.091 0.000 1.146 90 F HN 0.415 nan 8.300 nan 0.000 0.444 91 F N 2.341 122.589 119.950 0.496 0.000 2.450 91 F HA 0.493 5.020 4.527 -0.000 0.000 0.332 91 F C 0.233 176.146 175.800 0.188 0.000 1.093 91 F CA -0.961 57.266 58.000 0.378 0.000 1.003 91 F CB 1.217 40.488 39.000 0.452 0.000 1.151 91 F HN 0.376 nan 8.300 nan 0.000 0.474 92 c N 2.972 121.614 118.600 0.070 0.000 2.365 92 c HA 0.936 5.506 4.570 -0.000 0.000 0.351 92 c C -0.336 173.557 174.090 -0.330 0.000 1.240 92 c CA -0.200 55.848 56.329 -0.468 0.000 2.062 92 c CB -0.516 41.720 42.510 -0.456 0.000 2.387 92 c HN 0.950 nan 8.230 nan 0.000 0.537 93 A N 5.582 128.114 122.820 -0.481 0.000 2.517 93 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 93 A C -0.823 176.519 177.584 -0.402 0.000 1.050 93 A CA -0.604 51.022 52.037 -0.685 0.000 0.694 93 A CB 0.906 18.984 19.000 -1.537 0.000 1.277 93 A HN 0.997 nan 8.150 nan 0.000 0.400 94 R N 1.091 121.369 120.500 -0.370 0.000 2.390 94 R HA 0.346 4.686 4.340 -0.000 0.000 0.291 94 R C -0.326 175.891 176.300 -0.138 0.000 1.070 94 R CA -0.265 55.689 56.100 -0.243 0.000 1.014 94 R CB 0.692 30.719 30.300 -0.454 0.000 1.007 94 R HN 0.755 nan 8.270 nan 0.000 0.466 95 E N 3.383 123.608 120.200 0.042 0.000 2.220 95 E HA 0.158 4.508 4.350 -0.000 0.000 0.272 95 E C -0.727 175.917 176.600 0.074 0.000 1.099 95 E CA -0.078 56.392 56.400 0.116 0.000 0.907 95 E CB 0.769 30.563 29.700 0.157 0.000 1.022 95 E HN 0.629 nan 8.360 nan 0.000 0.428 96 A N 3.783 126.613 122.820 0.017 0.000 2.586 96 A HA 0.464 4.784 4.320 -0.000 0.000 0.231 96 A C 0.683 178.329 177.584 0.103 0.000 1.055 96 A CA 0.785 52.850 52.037 0.048 0.000 0.756 96 A CB -0.016 18.987 19.000 0.005 0.000 0.988 96 A HN 0.843 nan 8.150 nan 0.000 0.509 97 G N -0.654 108.232 108.800 0.143 0.000 2.473 97 G HA2 0.679 4.638 3.960 -0.000 0.000 0.298 97 G HA3 0.679 4.638 3.960 -0.000 0.000 0.298 97 G C -0.523 174.345 174.900 -0.053 0.000 1.575 97 G CA 0.340 45.448 45.100 0.015 0.000 0.846 97 G HN 1.937 nan 8.290 nan 0.000 0.585 98 G N -0.582 108.167 108.800 -0.086 0.000 2.634 98 G HA2 0.718 4.678 3.960 -0.000 0.000 0.309 98 G HA3 0.718 4.678 3.960 -0.000 0.000 0.309 98 G C -2.925 171.925 174.900 -0.084 0.000 1.299 98 G CA -0.668 44.373 45.100 -0.098 0.000 0.798 98 G HN 0.444 nan 8.290 nan 0.000 0.490 99 P HA 0.227 nan 4.420 nan 0.000 0.249 99 P C 0.035 177.313 177.300 -0.036 0.000 1.593 99 P CA 0.051 63.121 63.100 -0.050 0.000 0.896 99 P CB -0.256 31.420 31.700 -0.041 0.000 1.581 100 M N 1.127 120.684 119.600 -0.072 0.000 2.264 100 M HA 0.076 4.556 4.480 -0.000 0.000 0.340 100 M C 0.906 177.224 176.300 0.030 0.000 1.420 100 M CA -0.023 55.190 55.300 -0.144 0.000 1.254 100 M CB 0.588 32.982 32.600 -0.344 0.000 1.575 100 M HN -0.096 nan 8.290 nan 0.000 0.452 101 D N 1.413 121.782 120.400 -0.052 0.000 2.305 101 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 101 D C 0.161 176.477 176.300 0.028 0.000 0.974 101 D CA 0.538 54.539 54.000 0.002 0.000 0.871 101 D CB 0.251 41.015 40.800 -0.061 0.000 0.947 101 D HN 0.309 nan 8.370 nan 0.000 0.516 102 V N 0.252 120.102 119.914 -0.107 0.000 2.540 102 V HA 0.461 4.581 4.120 -0.000 0.000 0.302 102 V C -1.364 174.672 176.094 -0.097 0.000 1.035 102 V CA -0.910 61.351 62.300 -0.064 0.000 0.873 102 V CB 1.816 33.489 31.823 -0.249 0.000 0.992 102 V HN 0.042 nan 8.190 nan 0.000 0.428 103 W N 1.832 123.104 121.300 -0.047 0.000 2.883 103 W HA 0.728 5.388 4.660 -0.000 0.000 0.335 103 W C 0.583 177.143 176.519 0.067 0.000 1.083 103 W CA -0.454 56.895 57.345 0.006 0.000 1.233 103 W CB 1.906 31.352 29.460 -0.023 0.000 1.412 103 W HN 0.815 nan 8.180 nan 0.000 0.490 104 G N 2.123 111.111 108.800 0.313 0.000 2.651 104 G HA2 0.352 4.312 3.960 -0.000 0.000 0.260 104 G HA3 0.352 4.312 3.960 -0.000 0.000 0.260 104 G C -0.221 174.918 174.900 0.399 0.000 1.216 104 G CA -0.346 44.915 45.100 0.269 0.000 0.913 104 G HN 0.275 nan 8.290 nan 0.000 0.535 105 K N -0.765 119.799 120.400 0.273 0.000 2.318 105 K HA 0.549 4.869 4.320 -0.000 0.000 0.243 105 K C 0.928 177.612 176.600 0.139 0.000 1.047 105 K CA 0.162 56.613 56.287 0.273 0.000 0.937 105 K CB 0.306 32.900 32.500 0.157 0.000 1.225 105 K HN 0.565 nan 8.250 nan 0.000 0.506 106 G N -1.213 107.523 108.800 -0.108 0.000 2.537 106 G HA2 0.380 4.340 3.960 -0.000 0.000 0.297 106 G HA3 0.380 4.340 3.960 -0.000 0.000 0.297 106 G C -1.040 173.813 174.900 -0.079 0.000 1.310 106 G CA -0.308 44.574 45.100 -0.363 0.000 1.027 106 G HN 0.461 nan 8.290 nan 0.000 0.505 107 T N -0.566 113.976 114.554 -0.021 0.000 2.881 107 T HA 0.513 4.862 4.350 -0.000 0.000 0.291 107 T C -0.047 174.696 174.700 0.071 0.000 0.990 107 T CA -0.381 61.747 62.100 0.046 0.000 0.976 107 T CB 0.679 69.597 68.868 0.084 0.000 0.970 107 T HN 0.434 nan 8.240 nan 0.000 0.438 108 T N 3.681 118.269 114.554 0.056 0.000 2.918 108 T HA 0.475 4.825 4.350 -0.000 0.000 0.302 108 T C -0.291 174.475 174.700 0.110 0.000 1.045 108 T CA -0.276 61.878 62.100 0.090 0.000 1.114 108 T CB 0.705 69.616 68.868 0.072 0.000 0.965 108 T HN 0.470 nan 8.240 nan 0.000 0.540 109 V N 3.071 123.083 119.914 0.162 0.000 2.577 109 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 109 V C -0.207 175.973 176.094 0.145 0.000 1.042 109 V CA -0.785 61.590 62.300 0.124 0.000 0.872 109 V CB 2.333 34.224 31.823 0.114 0.000 0.998 109 V HN 1.003 nan 8.190 nan 0.000 0.423 110 T N 3.886 118.515 114.554 0.125 0.000 2.890 110 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 110 T C -0.521 174.256 174.700 0.129 0.000 0.993 110 T CA -0.432 61.763 62.100 0.158 0.000 0.979 110 T CB 1.595 70.597 68.868 0.223 0.000 0.967 110 T HN 0.308 nan 8.240 nan 0.000 0.441 111 V N 3.230 123.198 119.914 0.092 0.000 2.348 111 V HA 0.742 4.862 4.120 -0.000 0.000 0.270 111 V C 0.144 176.226 176.094 -0.020 0.000 1.037 111 V CA -0.338 61.981 62.300 0.032 0.000 0.872 111 V CB 1.074 32.911 31.823 0.024 0.000 1.002 111 V HN 0.924 nan 8.190 nan 0.000 0.464 112 S N 2.535 118.179 115.700 -0.094 0.000 2.592 112 S HA 0.315 4.785 4.470 -0.000 0.000 0.275 112 S C 0.876 175.305 174.600 -0.286 0.000 1.169 112 S CA 0.074 58.111 58.200 -0.273 0.000 0.958 112 S CB 1.965 64.786 63.200 -0.632 0.000 1.095 112 S HN 0.943 nan 8.310 nan 0.000 0.471 113 S N 4.563 120.123 115.700 -0.234 0.000 2.345 113 S HA -0.002 4.468 4.470 -0.000 0.000 0.220 113 S C 2.199 176.682 174.600 -0.196 0.000 1.031 113 S CA 1.093 59.193 58.200 -0.168 0.000 0.996 113 S CB -1.069 62.061 63.200 -0.117 0.000 0.882 113 S HN 1.201 nan 8.310 nan 0.000 0.445 114 A N 1.942 124.607 122.820 -0.259 0.000 1.892 114 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 114 A C 2.179 179.677 177.584 -0.144 0.000 1.188 114 A CA 3.747 55.673 52.037 -0.185 0.000 0.631 114 A CB -1.251 17.647 19.000 -0.170 0.000 0.822 114 A HN 1.830 nan 8.150 nan 0.000 0.447 115 S N -4.240 111.282 115.700 -0.296 0.000 1.707 115 S HA -0.211 4.259 4.470 -0.000 0.000 0.235 115 S C 0.415 175.212 174.600 0.328 0.000 0.875 115 S CA 2.063 60.266 58.200 0.004 0.000 1.437 115 S CB -2.261 60.963 63.200 0.040 0.000 1.819 115 S HN 1.554 nan 8.310 nan 0.000 0.531 116 T N 1.682 116.384 114.554 0.247 0.000 3.483 116 T HA 0.629 4.979 4.350 -0.000 0.000 0.329 116 T C -1.281 173.580 174.700 0.269 0.000 1.014 116 T CA -0.352 61.944 62.100 0.326 0.000 1.056 116 T CB 1.807 70.796 68.868 0.202 0.000 1.090 116 T HN 0.729 nan 8.240 nan 0.000 0.460 117 K N 2.002 122.626 120.400 0.373 0.000 2.535 117 K HA 0.658 4.978 4.320 -0.000 0.000 0.250 117 K C 0.085 176.870 176.600 0.308 0.000 0.948 117 K CA -0.629 55.822 56.287 0.273 0.000 0.796 117 K CB 1.715 34.332 32.500 0.195 0.000 1.216 117 K HN 0.743 nan 8.250 nan 0.000 0.432 118 G N 3.805 112.749 108.800 0.240 0.000 2.503 118 G HA2 0.379 4.339 3.960 -0.000 0.000 0.257 118 G HA3 0.379 4.339 3.960 -0.000 0.000 0.257 118 G C -2.492 172.441 174.900 0.054 0.000 1.214 118 G CA -1.024 44.192 45.100 0.194 0.000 0.839 118 G HN 0.376 nan 8.290 nan 0.000 0.559 119 P HA 0.337 nan 4.420 nan 0.000 0.277 119 P C -0.547 176.735 177.300 -0.030 0.000 1.276 119 P CA -0.496 62.596 63.100 -0.013 0.000 0.788 119 P CB 0.959 32.586 31.700 -0.121 0.000 1.114 120 S N -0.680 114.993 115.700 -0.045 0.000 2.672 120 S HA 0.416 4.885 4.470 -0.000 0.000 0.291 120 S C -0.774 173.633 174.600 -0.322 0.000 1.145 120 S CA -0.623 57.465 58.200 -0.186 0.000 1.013 120 S CB 0.895 63.997 63.200 -0.163 0.000 1.017 120 S HN 0.109 nan 8.310 nan 0.000 0.487 121 V N 3.837 123.518 119.914 -0.388 0.000 2.394 121 V HA 0.570 4.690 4.120 -0.000 0.000 0.282 121 V C -0.932 174.901 176.094 -0.435 0.000 1.031 121 V CA -0.498 61.625 62.300 -0.295 0.000 0.881 121 V CB 0.279 31.999 31.823 -0.170 0.000 0.982 121 V HN 0.756 nan 8.190 nan 0.000 0.451 122 F N 5.171 125.134 119.950 0.023 0.000 2.508 122 F HA 0.632 5.159 4.527 0.000 0.000 0.325 122 F C -2.219 173.607 175.800 0.042 0.000 1.090 122 F CA -2.782 55.236 58.000 0.029 0.000 0.945 122 F CB 1.799 40.817 39.000 0.030 0.000 1.156 122 F HN 0.308 nan 8.300 nan 0.000 0.463 123 P HA 0.233 nan 4.420 nan 0.000 0.275 123 P C -0.764 176.633 177.300 0.163 0.000 1.228 123 P CA -0.177 63.029 63.100 0.177 0.000 0.786 123 P CB 0.700 32.488 31.700 0.146 0.000 0.927 124 L N 1.591 122.904 121.223 0.149 0.000 2.435 124 L HA 0.474 4.814 4.340 -0.000 0.000 0.253 124 L C 0.580 177.493 176.870 0.073 0.000 1.087 124 L CA -0.884 54.014 54.840 0.098 0.000 0.950 124 L CB 0.539 42.653 42.059 0.092 0.000 1.304 124 L HN 0.379 nan 8.230 nan 0.000 0.453 125 A N 4.354 127.211 122.820 0.061 0.000 2.483 125 A HA 0.454 4.774 4.320 -0.000 0.000 0.238 125 A C -2.146 175.446 177.584 0.013 0.000 1.070 125 A CA -0.765 51.300 52.037 0.046 0.000 0.770 125 A CB -0.326 18.703 19.000 0.047 0.000 1.008 125 A HN 0.369 nan 8.150 nan 0.000 0.497 126 P HA 0.324 nan 4.420 nan 0.000 0.282 126 P C -0.581 176.711 177.300 -0.013 0.000 1.262 126 P CA 0.106 63.188 63.100 -0.030 0.000 0.773 126 P CB 1.188 32.853 31.700 -0.059 0.000 0.879 127 S N 1.136 116.827 115.700 -0.015 0.000 2.558 127 S HA 0.239 4.709 4.470 -0.000 0.000 0.277 127 S C 0.976 175.569 174.600 -0.011 0.000 1.143 127 S CA -0.237 57.958 58.200 -0.008 0.000 0.865 127 S CB 0.733 63.932 63.200 -0.002 0.000 1.102 127 S HN 0.416 nan 8.310 nan 0.000 0.454 128 S N 3.040 118.736 115.700 -0.008 0.000 2.481 128 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 128 S C 1.097 175.694 174.600 -0.006 0.000 0.996 128 S CA 0.663 58.861 58.200 -0.004 0.000 0.942 128 S CB -0.223 62.976 63.200 -0.002 0.000 0.768 128 S HN 0.670 nan 8.310 nan 0.000 0.520 129 K N 1.036 121.429 120.400 -0.011 0.000 2.218 129 K HA 0.273 4.593 4.320 -0.000 0.000 0.214 129 K C 2.224 178.811 176.600 -0.021 0.000 1.033 129 K CA 0.830 57.110 56.287 -0.013 0.000 0.949 129 K CB -0.449 32.044 32.500 -0.012 0.000 0.993 129 K HN 0.202 nan 8.250 nan 0.000 0.464 130 S N 1.214 116.895 115.700 -0.031 0.000 2.481 130 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 130 S C 0.649 175.235 174.600 -0.023 0.000 0.996 130 S CA 1.348 59.531 58.200 -0.028 0.000 0.942 130 S CB -0.515 62.663 63.200 -0.036 0.000 0.768 130 S HN 0.592 nan 8.310 nan 0.000 0.520 131 T N 0.669 115.209 114.554 -0.023 0.000 3.830 131 T HA -0.272 4.078 4.350 -0.000 0.000 0.351 131 T C 1.118 175.809 174.700 -0.015 0.000 0.758 131 T CA 0.926 63.016 62.100 -0.017 0.000 1.857 131 T CB -2.739 66.122 68.868 -0.011 0.000 1.864 131 T HN 0.593 nan 8.240 nan 0.000 0.772 132 S N -0.001 115.689 115.700 -0.018 0.000 2.407 132 S HA 0.108 4.578 4.470 -0.000 0.000 0.235 132 S C 1.575 176.169 174.600 -0.010 0.000 1.036 132 S CA 0.956 59.148 58.200 -0.014 0.000 1.013 132 S CB -0.476 62.716 63.200 -0.014 0.000 0.820 132 S HN 2.060 nan 8.310 nan 0.000 0.476 133 G N -1.128 107.665 108.800 -0.011 0.000 4.677 133 G HA2 0.516 4.476 3.960 -0.000 0.000 0.225 133 G HA3 0.516 4.476 3.960 -0.000 0.000 0.225 133 G C 0.531 175.426 174.900 -0.008 0.000 0.876 133 G CA -0.025 45.070 45.100 -0.008 0.000 0.652 133 G HN 1.271 nan 8.290 nan 0.000 0.481 134 G N 0.197 108.993 108.800 -0.008 0.000 2.153 134 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.252 134 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.252 134 G C 0.172 175.066 174.900 -0.010 0.000 0.994 134 G CA 0.660 45.756 45.100 -0.006 0.000 0.698 134 G HN 1.128 nan 8.290 nan 0.000 0.521 135 T N -0.033 114.511 114.554 -0.017 0.000 2.921 135 T HA 0.724 5.074 4.350 -0.000 0.000 0.297 135 T C 0.074 174.750 174.700 -0.041 0.000 1.013 135 T CA 0.355 62.438 62.100 -0.028 0.000 0.990 135 T CB 1.861 70.712 68.868 -0.028 0.000 1.023 135 T HN 1.369 nan 8.240 nan 0.000 0.447 136 A N 2.254 125.038 122.820 -0.060 0.000 2.312 136 A HA 0.908 5.228 4.320 -0.000 0.000 0.326 136 A C 0.004 177.517 177.584 -0.119 0.000 1.172 136 A CA -0.736 51.254 52.037 -0.078 0.000 0.821 136 A CB 0.671 19.622 19.000 -0.081 0.000 1.166 136 A HN 1.051 nan 8.150 nan 0.000 0.493 137 A N 1.423 124.179 122.820 -0.107 0.000 2.330 137 A HA 0.790 5.110 4.320 -0.000 0.000 0.327 137 A C -0.676 176.824 177.584 -0.140 0.000 1.155 137 A CA -0.429 51.531 52.037 -0.127 0.000 0.803 137 A CB 0.486 19.440 19.000 -0.076 0.000 1.208 137 A HN 2.038 nan 8.150 nan 0.000 0.477 138 L N -0.461 120.644 121.223 -0.197 0.000 2.582 138 L HA 1.032 5.372 4.340 -0.000 0.000 0.257 138 L C -0.178 176.616 176.870 -0.126 0.000 0.974 138 L CA 0.183 54.931 54.840 -0.153 0.000 0.851 138 L CB 1.431 43.360 42.059 -0.218 0.000 1.424 138 L HN 1.355 nan 8.230 nan 0.000 0.412 139 G N -0.602 108.259 108.800 0.103 0.000 2.570 139 G HA2 0.608 4.568 3.960 -0.000 0.000 0.310 139 G HA3 0.608 4.568 3.960 -0.000 0.000 0.310 139 G C -1.881 173.278 174.900 0.432 0.000 1.266 139 G CA -0.227 45.099 45.100 0.376 0.000 0.825 139 G HN 0.847 nan 8.290 nan 0.000 0.483 140 c N -0.518 118.313 118.600 0.384 0.000 2.609 140 c HA 0.699 5.269 4.570 -0.000 0.000 0.313 140 c C -0.584 173.613 174.090 0.177 0.000 1.175 140 c CA -0.557 55.897 56.329 0.208 0.000 1.434 140 c CB 0.737 43.277 42.510 0.050 0.000 2.005 140 c HN 0.780 nan 8.230 nan 0.000 0.471 141 L N 4.073 125.403 121.223 0.178 0.000 2.265 141 L HA 0.661 5.001 4.340 -0.000 0.000 0.289 141 L C -0.528 176.456 176.870 0.190 0.000 1.033 141 L CA 0.212 55.164 54.840 0.187 0.000 0.814 141 L CB 1.027 43.210 42.059 0.207 0.000 1.203 141 L HN 0.542 nan 8.230 nan 0.000 0.423 142 V N 6.291 126.302 119.914 0.161 0.000 2.270 142 V HA 0.331 4.451 4.120 -0.000 0.000 0.263 142 V C 0.175 176.414 176.094 0.242 0.000 1.066 142 V CA -0.630 61.750 62.300 0.132 0.000 0.857 142 V CB 0.090 31.945 31.823 0.053 0.000 1.099 142 V HN 0.822 nan 8.190 nan 0.000 0.476 143 K N 2.180 122.721 120.400 0.236 0.000 2.156 143 K HA 0.550 4.870 4.320 -0.000 0.000 0.250 143 K C -0.758 175.975 176.600 0.221 0.000 0.955 143 K CA -0.654 55.780 56.287 0.245 0.000 0.855 143 K CB 1.421 34.071 32.500 0.250 0.000 1.101 143 K HN 0.334 nan 8.250 nan 0.000 0.434 144 D N 1.350 121.846 120.400 0.160 0.000 3.357 144 D HA -0.200 4.440 4.640 -0.000 0.000 0.238 144 D C -1.341 175.060 176.300 0.168 0.000 1.126 144 D CA 1.423 55.490 54.000 0.111 0.000 0.984 144 D CB -1.309 39.553 40.800 0.103 0.000 0.925 144 D HN 0.636 nan 8.370 nan 0.000 0.414 145 Y N -0.823 119.528 120.300 0.085 0.000 2.562 145 Y HA 0.799 5.349 4.550 0.000 0.000 0.345 145 Y C -1.598 174.453 175.900 0.253 0.000 1.045 145 Y CA -1.790 56.315 58.100 0.009 0.000 1.028 145 Y CB 1.639 39.924 38.460 -0.293 0.000 1.297 145 Y HN 0.037 nan 8.280 nan 0.000 0.463 146 F N 3.678 123.784 119.950 0.260 0.000 2.639 146 F HA 0.713 5.240 4.527 0.000 0.000 0.320 146 F C -3.155 172.903 175.800 0.430 0.000 1.128 146 F CA -1.830 56.369 58.000 0.331 0.000 1.037 146 F CB 2.376 41.497 39.000 0.202 0.000 1.288 146 F HN 0.433 nan 8.300 nan 0.000 0.463 147 P HA 0.310 nan 4.420 nan 0.000 0.304 147 P C -1.178 176.054 177.300 -0.113 0.000 1.310 147 P CA -0.426 62.304 63.100 -0.617 0.000 0.796 147 P CB 0.751 32.031 31.700 -0.700 0.000 1.297 148 E N 0.392 120.334 120.200 -0.430 0.000 2.459 148 E HA 0.127 4.477 4.350 -0.000 0.000 0.264 148 E C -1.969 174.584 176.600 -0.078 0.000 1.055 148 E CA -0.225 56.026 56.400 -0.248 0.000 0.957 148 E CB -0.701 28.755 29.700 -0.408 0.000 0.952 148 E HN 0.312 nan 8.360 nan 0.000 0.448 149 P HA 0.448 nan 4.420 nan 0.000 0.295 149 P C -1.376 175.935 177.300 0.018 0.000 1.303 149 P CA -0.717 62.384 63.100 0.001 0.000 0.907 149 P CB 1.292 32.971 31.700 -0.034 0.000 1.322 150 V N -0.804 119.058 119.914 -0.086 0.000 2.876 150 V HA 0.527 4.647 4.120 -0.000 0.000 0.312 150 V C -0.236 175.791 176.094 -0.112 0.000 1.085 150 V CA -0.270 61.912 62.300 -0.196 0.000 0.945 150 V CB 2.294 33.753 31.823 -0.606 0.000 1.017 150 V HN 0.542 nan 8.190 nan 0.000 0.428 151 T N 3.046 117.541 114.554 -0.098 0.000 2.856 151 T HA 0.732 5.082 4.350 -0.000 0.000 0.283 151 T C -1.073 173.577 174.700 -0.083 0.000 1.008 151 T CA -0.285 61.774 62.100 -0.067 0.000 0.997 151 T CB 1.507 70.343 68.868 -0.054 0.000 0.992 151 T HN 0.400 nan 8.240 nan 0.000 0.454 152 V N 3.599 123.478 119.914 -0.059 0.000 2.623 152 V HA 0.711 4.831 4.120 -0.000 0.000 0.304 152 V C -0.206 175.842 176.094 -0.077 0.000 1.054 152 V CA -0.805 61.435 62.300 -0.100 0.000 0.882 152 V CB 1.955 33.741 31.823 -0.060 0.000 1.002 152 V HN 1.051 nan 8.190 nan 0.000 0.424 153 S N 2.525 118.127 115.700 -0.163 0.000 2.709 153 S HA 0.845 5.315 4.470 -0.000 0.000 0.302 153 S C -1.746 172.705 174.600 -0.249 0.000 1.127 153 S CA -0.835 57.324 58.200 -0.068 0.000 0.905 153 S CB 2.017 65.210 63.200 -0.012 0.000 1.151 153 S HN 0.519 nan 8.310 nan 0.000 0.510 154 W N 0.740 122.066 121.300 0.043 0.000 2.683 154 W HA 0.548 5.208 4.660 -0.000 0.000 0.329 154 W C -0.188 176.365 176.519 0.057 0.000 1.037 154 W CA -0.210 57.176 57.345 0.068 0.000 1.232 154 W CB 0.952 30.470 29.460 0.097 0.000 1.390 154 W HN 0.848 nan 8.180 nan 0.000 0.465 155 N N 1.662 120.506 118.700 0.240 0.000 2.725 155 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 155 N C 0.121 175.677 175.510 0.077 0.000 1.103 155 N CA 1.716 54.850 53.050 0.141 0.000 0.707 155 N CB -1.710 36.869 38.487 0.152 0.000 1.043 155 N HN 0.489 nan 8.380 nan 0.000 0.553 156 S N -3.185 112.541 115.700 0.044 0.000 3.672 156 S HA -0.081 4.389 4.470 -0.000 0.000 0.319 156 S C 1.317 175.937 174.600 0.033 0.000 1.151 156 S CA 1.542 59.752 58.200 0.017 0.000 0.911 156 S CB -1.565 61.640 63.200 0.008 0.000 0.939 156 S HN 1.696 nan 8.310 nan 0.000 0.524 157 G N -0.218 108.621 108.800 0.064 0.000 2.213 157 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.236 157 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.236 157 G C 0.961 175.908 174.900 0.077 0.000 0.991 157 G CA 0.913 46.053 45.100 0.068 0.000 0.629 157 G HN 1.753 nan 8.290 nan 0.000 0.517 158 A N -0.310 122.557 122.820 0.079 0.000 2.070 158 A HA 0.444 4.764 4.320 -0.000 0.000 0.220 158 A C 1.224 178.860 177.584 0.087 0.000 1.159 158 A CA 1.306 53.384 52.037 0.068 0.000 0.656 158 A CB -0.090 18.943 19.000 0.054 0.000 0.800 158 A HN 0.784 nan 8.150 nan 0.000 0.453 159 L N -0.167 121.139 121.223 0.138 0.000 2.313 159 L HA 0.359 4.699 4.340 -0.000 0.000 0.283 159 L C 1.176 178.122 176.870 0.127 0.000 1.013 159 L CA 0.148 55.071 54.840 0.138 0.000 0.816 159 L CB 1.978 44.154 42.059 0.194 0.000 1.236 159 L HN 0.451 nan 8.230 nan 0.000 0.419 160 T N -2.903 111.693 114.554 0.070 0.000 3.176 160 T HA 0.085 4.434 4.350 -0.000 0.000 0.259 160 T C 0.818 175.527 174.700 0.015 0.000 0.978 160 T CA -0.131 62.000 62.100 0.051 0.000 1.050 160 T CB 0.214 69.104 68.868 0.037 0.000 1.136 160 T HN 0.306 nan 8.240 nan 0.000 0.465 161 S N 1.246 116.950 115.700 0.006 0.000 2.552 161 S HA 0.454 4.924 4.470 -0.000 0.000 0.289 161 S C 1.567 176.148 174.600 -0.031 0.000 1.304 161 S CA 0.720 58.913 58.200 -0.011 0.000 1.063 161 S CB 0.196 63.393 63.200 -0.005 0.000 0.848 161 S HN 1.247 nan 8.310 nan 0.000 0.499 162 G N 1.812 110.589 108.800 -0.038 0.000 2.241 162 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 162 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 162 G C 0.137 174.997 174.900 -0.067 0.000 0.998 162 G CA -0.059 45.009 45.100 -0.054 0.000 0.621 162 G HN 0.749 nan 8.290 nan 0.000 0.519 163 V N 2.722 122.596 119.914 -0.067 0.000 2.479 163 V HA 0.420 4.540 4.120 -0.000 0.000 0.281 163 V C 0.375 176.478 176.094 0.016 0.000 1.031 163 V CA -0.183 62.096 62.300 -0.036 0.000 1.038 163 V CB 1.199 33.045 31.823 0.037 0.000 0.981 163 V HN 0.393 nan 8.190 nan 0.000 0.478 164 H N 3.304 122.383 119.070 0.014 0.000 2.762 164 H HA 0.359 4.915 4.556 -0.000 0.000 0.310 164 H C -0.520 174.849 175.328 0.070 0.000 1.004 164 H CA -0.389 55.627 56.048 -0.053 0.000 1.267 164 H CB 1.628 31.306 29.762 -0.140 0.000 1.437 164 H HN 0.593 nan 8.280 nan 0.000 0.498 165 T N 7.172 121.832 114.554 0.177 0.000 3.016 165 T HA 0.180 4.530 4.350 -0.000 0.000 0.335 165 T C 0.212 175.063 174.700 0.251 0.000 1.176 165 T CA -0.404 61.862 62.100 0.277 0.000 0.987 165 T CB -0.710 68.269 68.868 0.185 0.000 1.073 165 T HN 0.219 nan 8.240 nan 0.000 0.547 166 F N 3.866 123.954 119.950 0.230 0.000 2.553 166 F HA 0.269 4.796 4.527 0.000 0.000 0.356 166 F C -1.478 174.406 175.800 0.141 0.000 1.142 166 F CA -2.077 56.031 58.000 0.181 0.000 1.322 166 F CB -0.330 38.736 39.000 0.109 0.000 1.126 166 F HN 0.322 nan 8.300 nan 0.000 0.599 167 P HA 0.133 nan 4.420 nan 0.000 0.268 167 P C -0.532 176.897 177.300 0.216 0.000 1.208 167 P CA -0.169 63.047 63.100 0.193 0.000 0.777 167 P CB 0.428 32.218 31.700 0.151 0.000 0.875 168 A N 1.788 124.726 122.820 0.196 0.000 2.261 168 A HA 0.490 4.810 4.320 -0.000 0.000 0.275 168 A C -0.218 177.497 177.584 0.217 0.000 1.246 168 A CA 0.006 52.182 52.037 0.231 0.000 0.810 168 A CB 0.093 19.236 19.000 0.238 0.000 1.168 168 A HN 0.465 nan 8.150 nan 0.000 0.506 169 V N -0.603 119.451 119.914 0.234 0.000 2.775 169 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 169 V C -1.560 174.565 176.094 0.053 0.000 1.226 169 V CA -0.604 61.786 62.300 0.150 0.000 0.934 169 V CB 1.625 33.503 31.823 0.092 0.000 1.056 169 V HN 1.045 nan 8.190 nan 0.000 0.436 170 L N 6.675 127.855 121.223 -0.071 0.000 2.462 170 L HA 0.443 4.783 4.340 -0.000 0.000 0.283 170 L C 0.679 177.439 176.870 -0.183 0.000 1.166 170 L CA 0.836 55.455 54.840 -0.368 0.000 0.964 170 L CB 0.385 42.160 42.059 -0.473 0.000 1.294 170 L HN 0.812 nan 8.230 nan 0.000 0.449 171 Q N 1.662 121.375 119.800 -0.146 0.000 2.540 171 Q HA -0.057 4.283 4.340 -0.000 0.000 0.256 171 Q C 1.418 177.369 176.000 -0.082 0.000 1.084 171 Q CA 0.709 56.464 55.803 -0.080 0.000 0.956 171 Q CB 0.746 29.452 28.738 -0.054 0.000 1.303 171 Q HN 0.775 nan 8.270 nan 0.000 0.509 172 S N 0.410 116.081 115.700 -0.049 0.000 2.402 172 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 172 S C 1.744 176.315 174.600 -0.049 0.000 1.030 172 S CA 1.706 59.883 58.200 -0.039 0.000 1.003 172 S CB -0.223 62.964 63.200 -0.021 0.000 0.813 172 S HN 0.735 nan 8.310 nan 0.000 0.477 173 S N 0.052 115.720 115.700 -0.053 0.000 2.500 173 S HA 0.146 4.616 4.470 -0.000 0.000 0.239 173 S C 1.558 176.109 174.600 -0.081 0.000 0.989 173 S CA 1.122 59.289 58.200 -0.055 0.000 0.951 173 S CB -0.859 62.316 63.200 -0.043 0.000 0.759 173 S HN 1.330 nan 8.310 nan 0.000 0.523 174 G N 0.186 108.923 108.800 -0.105 0.000 2.130 174 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 174 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 174 G C -0.266 174.538 174.900 -0.160 0.000 0.999 174 G CA 0.180 45.198 45.100 -0.137 0.000 0.686 174 G HN 0.555 nan 8.290 nan 0.000 0.515 175 L N -1.172 119.951 121.223 -0.166 0.000 2.350 175 L HA 0.705 5.045 4.340 -0.000 0.000 0.260 175 L C 0.150 176.844 176.870 -0.294 0.000 1.015 175 L CA -1.653 53.107 54.840 -0.133 0.000 0.821 175 L CB 1.420 43.453 42.059 -0.044 0.000 1.370 175 L HN 0.062 nan 8.230 nan 0.000 0.416 176 Y N -0.218 119.919 120.300 -0.272 0.000 2.326 176 Y HA 0.529 5.079 4.550 0.000 0.000 0.324 176 Y C 0.388 176.034 175.900 -0.423 0.000 1.291 176 Y CA -0.036 57.772 58.100 -0.487 0.000 1.348 176 Y CB 1.804 39.662 38.460 -1.002 0.000 1.294 176 Y HN 0.417 nan 8.280 nan 0.000 0.525 177 S N 1.397 117.098 115.700 0.002 0.000 2.543 177 S HA 0.637 5.107 4.470 -0.000 0.000 0.273 177 S C -1.650 173.103 174.600 0.255 0.000 1.152 177 S CA -0.790 57.514 58.200 0.174 0.000 0.910 177 S CB 1.326 64.599 63.200 0.120 0.000 1.105 177 S HN 0.525 nan 8.310 nan 0.000 0.465 178 L N -0.183 121.237 121.223 0.328 0.000 2.194 178 L HA 1.044 5.384 4.340 -0.000 0.000 0.248 178 L C -0.511 176.481 176.870 0.204 0.000 1.071 178 L CA -0.600 54.395 54.840 0.259 0.000 0.901 178 L CB 1.163 43.392 42.059 0.284 0.000 1.497 178 L HN 0.474 nan 8.230 nan 0.000 0.442 179 S N -0.539 115.286 115.700 0.209 0.000 2.536 179 S HA 0.743 5.213 4.470 -0.000 0.000 0.271 179 S C -1.250 173.530 174.600 0.301 0.000 1.134 179 S CA -0.565 57.747 58.200 0.186 0.000 0.897 179 S CB 1.639 64.871 63.200 0.052 0.000 1.094 179 S HN 0.896 nan 8.310 nan 0.000 0.473 180 S N 1.809 117.701 115.700 0.320 0.000 2.513 180 S HA 0.857 5.326 4.470 -0.000 0.000 0.299 180 S C -0.952 173.929 174.600 0.470 0.000 1.087 180 S CA -0.572 57.898 58.200 0.450 0.000 1.012 180 S CB 0.898 64.381 63.200 0.472 0.000 1.044 180 S HN 0.959 nan 8.310 nan 0.000 0.485 181 V N 2.183 122.323 119.914 0.376 0.000 2.841 181 V HA 0.915 5.035 4.120 -0.000 0.000 0.310 181 V C -0.616 175.415 176.094 -0.104 0.000 1.090 181 V CA -0.782 61.596 62.300 0.131 0.000 0.930 181 V CB 1.166 33.058 31.823 0.114 0.000 1.014 181 V HN 0.727 nan 8.190 nan 0.000 0.425 182 V N 3.030 122.645 119.914 -0.497 0.000 2.667 182 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 182 V C 0.135 176.004 176.094 -0.375 0.000 1.048 182 V CA 0.227 62.195 62.300 -0.553 0.000 0.928 182 V CB 2.300 33.514 31.823 -1.016 0.000 1.004 182 V HN 1.192 nan 8.190 nan 0.000 0.444 183 T N 5.112 119.525 114.554 -0.236 0.000 2.902 183 T HA 0.753 5.103 4.350 -0.000 0.000 0.283 183 T C -0.759 173.841 174.700 -0.167 0.000 1.009 183 T CA -0.073 61.925 62.100 -0.170 0.000 1.051 183 T CB 1.332 70.150 68.868 -0.083 0.000 0.999 183 T HN 1.308 nan 8.240 nan 0.000 0.474 184 V N 1.256 121.084 119.914 -0.143 0.000 3.077 184 V HA 0.618 4.738 4.120 -0.000 0.000 0.299 184 V C -3.153 172.918 176.094 -0.039 0.000 1.276 184 V CA -2.943 59.303 62.300 -0.090 0.000 0.993 184 V CB 1.464 33.193 31.823 -0.157 0.000 1.076 184 V HN 0.535 nan 8.190 nan 0.000 0.434 185 P HA 0.143 nan 4.420 nan 0.000 0.261 185 P C 0.946 178.257 177.300 0.018 0.000 1.173 185 P CA 0.593 63.702 63.100 0.014 0.000 0.760 185 P CB 0.713 32.432 31.700 0.031 0.000 0.783 186 S N 1.658 117.362 115.700 0.007 0.000 2.399 186 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 186 S C 1.861 176.477 174.600 0.027 0.000 1.022 186 S CA 1.654 59.859 58.200 0.009 0.000 0.983 186 S CB -0.669 62.532 63.200 0.002 0.000 0.803 186 S HN 0.662 nan 8.310 nan 0.000 0.480 187 S N 2.344 118.061 115.700 0.028 0.000 2.399 187 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 187 S C 2.004 176.633 174.600 0.048 0.000 1.022 187 S CA 1.231 59.450 58.200 0.032 0.000 0.983 187 S CB -0.758 62.457 63.200 0.024 0.000 0.803 187 S HN 0.650 nan 8.310 nan 0.000 0.480 188 S N 1.975 117.718 115.700 0.071 0.000 2.423 188 S HA 0.081 4.551 4.470 -0.000 0.000 0.231 188 S C 0.828 175.512 174.600 0.140 0.000 1.014 188 S CA 0.002 58.265 58.200 0.105 0.000 0.965 188 S CB -0.843 62.459 63.200 0.169 0.000 0.785 188 S HN 0.333 nan 8.310 nan 0.000 0.495 189 L N 2.913 124.220 121.223 0.140 0.000 2.660 189 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 189 L C 1.767 178.694 176.870 0.095 0.000 1.194 189 L CA 1.801 56.725 54.840 0.140 0.000 0.945 189 L CB -0.892 41.214 42.059 0.079 0.000 1.212 189 L HN 0.664 nan 8.230 nan 0.000 0.490 190 G N 2.838 111.698 108.800 0.099 0.000 2.424 190 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.207 190 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.207 190 G C 0.912 175.835 174.900 0.038 0.000 1.061 190 G CA 0.823 45.959 45.100 0.060 0.000 0.657 190 G HN 0.637 nan 8.290 nan 0.000 0.508 191 T N -1.113 113.460 114.554 0.031 0.000 3.021 191 T HA 0.349 4.699 4.350 -0.000 0.000 0.245 191 T C 1.122 175.802 174.700 -0.034 0.000 1.028 191 T CA 1.651 63.754 62.100 0.003 0.000 1.139 191 T CB 0.144 69.015 68.868 0.005 0.000 0.884 191 T HN 0.632 nan 8.240 nan 0.000 0.457 192 Q N 2.196 121.959 119.800 -0.062 0.000 2.327 192 Q HA 0.393 4.733 4.340 -0.000 0.000 0.254 192 Q C -0.935 174.873 176.000 -0.321 0.000 0.952 192 Q CA 0.213 55.882 55.803 -0.224 0.000 0.884 192 Q CB 0.945 29.487 28.738 -0.328 0.000 1.224 192 Q HN 0.310 nan 8.270 nan 0.000 0.422 193 T N 4.614 118.961 114.554 -0.345 0.000 2.799 193 T HA 0.394 4.744 4.350 -0.000 0.000 0.286 193 T C -1.136 173.325 174.700 -0.398 0.000 0.973 193 T CA -0.045 61.912 62.100 -0.237 0.000 1.035 193 T CB 0.145 68.954 68.868 -0.098 0.000 0.932 193 T HN 0.395 nan 8.240 nan 0.000 0.469 194 Y N 2.768 123.146 120.300 0.129 0.000 2.328 194 Y HA 0.607 5.157 4.550 -0.000 0.000 0.336 194 Y C 0.160 176.218 175.900 0.265 0.000 0.960 194 Y CA -1.045 57.196 58.100 0.235 0.000 1.134 194 Y CB 0.884 39.490 38.460 0.243 0.000 1.166 194 Y HN 0.447 nan 8.280 nan 0.000 0.464 195 I N 3.788 124.585 120.570 0.377 0.000 2.582 195 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 195 I C -0.783 175.266 176.117 -0.114 0.000 1.066 195 I CA -0.973 60.402 61.300 0.125 0.000 1.053 195 I CB 1.695 39.721 38.000 0.043 0.000 1.241 195 I HN 0.664 nan 8.210 nan 0.000 0.421 196 c N 2.856 121.196 118.600 -0.433 0.000 2.329 196 c HA 0.609 5.179 4.570 -0.000 0.000 0.329 196 c C -0.375 173.441 174.090 -0.457 0.000 1.275 196 c CA -0.794 55.001 56.329 -0.890 0.000 1.726 196 c CB -0.175 41.537 42.510 -1.331 0.000 2.291 196 c HN 0.824 nan 8.230 nan 0.000 0.514 197 N N 2.361 120.819 118.700 -0.403 0.000 2.485 197 N HA 0.514 5.254 4.740 -0.000 0.000 0.243 197 N C -1.011 174.370 175.510 -0.214 0.000 0.987 197 N CA -0.422 52.489 53.050 -0.232 0.000 0.940 197 N CB 1.613 40.005 38.487 -0.158 0.000 1.122 197 N HN 0.629 nan 8.380 nan 0.000 0.509 198 V N 2.358 122.163 119.914 -0.180 0.000 2.334 198 V HA 0.332 4.452 4.120 -0.000 0.000 0.281 198 V C -0.318 175.706 176.094 -0.116 0.000 1.016 198 V CA -0.733 61.471 62.300 -0.160 0.000 0.832 198 V CB 0.856 32.579 31.823 -0.165 0.000 0.999 198 V HN 0.649 nan 8.190 nan 0.000 0.439 199 N N 2.985 121.624 118.700 -0.101 0.000 2.372 199 N HA 0.314 5.054 4.740 -0.000 0.000 0.285 199 N C -0.856 174.636 175.510 -0.031 0.000 1.008 199 N CA -0.424 52.589 53.050 -0.062 0.000 0.880 199 N CB 1.187 39.636 38.487 -0.062 0.000 1.239 199 N HN 0.792 nan 8.380 nan 0.000 0.484 200 H N 3.735 122.726 119.070 -0.131 0.000 2.675 200 H HA 0.221 4.777 4.556 -0.000 0.000 0.258 200 H C 0.271 175.556 175.328 -0.073 0.000 1.271 200 H CA -0.285 55.682 56.048 -0.136 0.000 1.462 200 H CB 0.736 30.411 29.762 -0.145 0.000 1.467 200 H HN 0.568 nan 8.280 nan 0.000 0.501 201 K N 2.539 122.809 120.400 -0.217 0.000 2.063 201 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 201 K C -1.000 175.427 176.600 -0.289 0.000 1.048 201 K CA 1.244 57.411 56.287 -0.199 0.000 0.928 201 K CB -0.578 31.845 32.500 -0.128 0.000 0.713 201 K HN 0.463 nan 8.250 nan 0.000 0.442 202 P HA -0.153 nan 4.420 nan 0.000 0.220 202 P C 0.675 177.798 177.300 -0.295 0.000 1.144 202 P CA 1.484 64.356 63.100 -0.379 0.000 0.800 202 P CB 0.097 31.535 31.700 -0.436 0.000 0.772 203 S N -4.084 111.394 115.700 -0.370 0.000 2.937 203 S HA 0.182 4.652 4.470 -0.000 0.000 0.252 203 S C 0.333 174.908 174.600 -0.042 0.000 1.022 203 S CA -0.511 57.641 58.200 -0.080 0.000 1.079 203 S CB -0.882 62.388 63.200 0.117 0.000 1.035 203 S HN -0.093 nan 8.310 nan 0.000 0.594 204 N N 1.926 120.572 118.700 -0.091 0.000 2.714 204 N HA -0.116 4.624 4.740 -0.000 0.000 0.252 204 N C -1.118 174.382 175.510 -0.016 0.000 1.014 204 N CA 1.428 54.448 53.050 -0.050 0.000 0.735 204 N CB -1.567 36.900 38.487 -0.035 0.000 0.924 204 N HN 0.651 nan 8.380 nan 0.000 0.540 205 T N 0.843 115.401 114.554 0.006 0.000 2.772 205 T HA 0.349 4.699 4.350 -0.000 0.000 0.288 205 T C 0.403 175.103 174.700 0.000 0.000 0.994 205 T CA -0.585 61.530 62.100 0.025 0.000 0.951 205 T CB 1.867 70.783 68.868 0.081 0.000 0.933 205 T HN -0.016 nan 8.240 nan 0.000 0.447 206 K N 2.958 123.345 120.400 -0.021 0.000 2.449 206 K HA 0.582 4.902 4.320 -0.000 0.000 0.257 206 K C -1.101 175.468 176.600 -0.051 0.000 0.989 206 K CA -0.633 55.630 56.287 -0.041 0.000 0.916 206 K CB 1.914 34.389 32.500 -0.041 0.000 1.136 206 K HN 0.324 nan 8.250 nan 0.000 0.439 207 V N 2.693 122.565 119.914 -0.070 0.000 2.555 207 V HA 0.267 4.387 4.120 -0.000 0.000 0.302 207 V C -0.682 175.352 176.094 -0.100 0.000 1.038 207 V CA -0.843 61.409 62.300 -0.081 0.000 0.887 207 V CB 1.920 33.686 31.823 -0.095 0.000 0.991 207 V HN 0.628 nan 8.190 nan 0.000 0.434 208 D N 3.493 123.840 120.400 -0.088 0.000 2.453 208 D HA 0.401 5.041 4.640 -0.000 0.000 0.238 208 D C -0.396 175.855 176.300 -0.081 0.000 1.088 208 D CA -0.534 53.408 54.000 -0.096 0.000 0.854 208 D CB 1.890 42.647 40.800 -0.072 0.000 1.076 208 D HN 0.297 nan 8.370 nan 0.000 0.533 209 K N 1.956 122.297 120.400 -0.100 0.000 2.185 209 K HA 0.336 4.656 4.320 -0.000 0.000 0.269 209 K C -0.133 176.458 176.600 -0.014 0.000 0.987 209 K CA -0.821 55.432 56.287 -0.057 0.000 0.865 209 K CB 0.881 33.343 32.500 -0.063 0.000 1.090 209 K HN 0.329 nan 8.250 nan 0.000 0.450 210 R N 1.758 122.277 120.500 0.032 0.000 2.428 210 R HA 0.552 4.891 4.340 -0.000 0.000 0.294 210 R C -1.078 175.300 176.300 0.130 0.000 1.000 210 R CA -0.857 55.298 56.100 0.091 0.000 0.960 210 R CB 1.074 31.418 30.300 0.074 0.000 1.076 210 R HN 0.202 nan 8.270 nan 0.000 0.475 211 V N 3.326 123.366 119.914 0.210 0.000 2.325 211 V HA 0.262 4.382 4.120 -0.000 0.000 0.280 211 V C -0.570 175.643 176.094 0.200 0.000 1.016 211 V CA -0.708 61.719 62.300 0.213 0.000 0.818 211 V CB 1.037 33.036 31.823 0.294 0.000 1.019 211 V HN 0.776 nan 8.190 nan 0.000 0.434 212 E N 4.907 125.192 120.200 0.141 0.000 2.221 212 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 212 E C -2.636 174.018 176.600 0.090 0.000 0.933 212 E CA -2.687 53.787 56.400 0.123 0.000 0.809 212 E CB 1.724 31.482 29.700 0.097 0.000 1.190 212 E HN 0.266 nan 8.360 nan 0.000 0.406 213 P HA 0.015 nan 4.420 nan 0.000 0.257 213 P C -0.077 177.249 177.300 0.044 0.000 1.269 213 P CA 0.326 63.457 63.100 0.052 0.000 1.122 213 P CB -0.001 31.728 31.700 0.048 0.000 1.285 214 K N 0.000 120.425 120.400 0.042 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 214 K CA 0.000 56.309 56.287 0.037 0.000 0.838 214 K CB 0.000 32.521 32.500 0.035 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543