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 1adq_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGRSLRL ScVTSGFTFD DYAMHWVRQS PGKGLEWVSG DATA SEQUENCE IWNTGTIIYA DSVKGRFIIS RDNAKNSLYL QLRVEDTALY YcAKTRSYVF DATA SEQUENCE HYWGQGILVT VSSGSASAPT LFPLVSCENS XXNPSSTVAV GcLAQDFLPD DATA SEQUENCE SITFXSWKYK NNSDIXXSSX TRGFPSVLRG XXGKYAATSQ VLLPSKDVMQ DATA SEQUENCE GTNEHVVcKX VQHPNGNKXE KDL 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 0.000 176.542 176.600 -0.098 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 2 V N 3.982 123.748 119.914 -0.248 0.000 2.638 2 V HA 0.480 4.597 4.120 -0.005 0.000 0.306 2 V C -0.699 175.226 176.094 -0.282 0.000 1.052 2 V CA -0.567 61.528 62.300 -0.343 0.000 0.885 2 V CB 1.888 33.139 31.823 -0.953 0.000 0.999 2 V HN 0.664 nan 8.190 nan 0.000 0.424 3 Q N 4.057 123.794 119.800 -0.105 0.000 2.285 3 Q HA 0.664 5.001 4.340 -0.005 0.000 0.269 3 Q C -1.927 174.083 176.000 0.017 0.000 1.030 3 Q CA -0.633 55.146 55.803 -0.040 0.000 0.788 3 Q CB 2.122 30.846 28.738 -0.022 0.000 1.266 3 Q HN 0.743 nan 8.270 nan 0.000 0.438 4 L N 3.584 124.839 121.223 0.053 0.000 2.298 4 L HA 0.621 4.958 4.340 -0.005 0.000 0.284 4 L C -0.757 176.150 176.870 0.062 0.000 1.013 4 L CA -0.991 53.890 54.840 0.068 0.000 0.824 4 L CB 1.550 43.660 42.059 0.085 0.000 1.221 4 L HN 0.288 nan 8.230 nan 0.000 0.418 5 V N 2.740 122.679 119.914 0.042 0.000 2.409 5 V HA 0.350 4.467 4.120 -0.005 0.000 0.291 5 V C -0.157 175.984 176.094 0.079 0.000 1.020 5 V CA -0.627 61.709 62.300 0.060 0.000 0.848 5 V CB 1.810 33.657 31.823 0.040 0.000 0.990 5 V HN 0.716 nan 8.190 nan 0.000 0.430 6 E N 2.213 122.487 120.200 0.124 0.000 2.227 6 E HA 0.675 5.022 4.350 -0.005 0.000 0.268 6 E C 0.458 177.152 176.600 0.156 0.000 0.990 6 E CA -0.326 56.190 56.400 0.193 0.000 0.856 6 E CB 1.945 31.820 29.700 0.292 0.000 1.159 6 E HN 0.724 nan 8.360 nan 0.000 0.401 7 S N 0.228 116.027 115.700 0.165 0.000 3.517 7 S HA 0.608 5.075 4.470 -0.005 0.000 0.173 7 S C 1.215 175.853 174.600 0.063 0.000 0.785 7 S CA 0.054 58.314 58.200 0.100 0.000 0.932 7 S CB -0.735 62.517 63.200 0.087 0.000 1.213 7 S HN 0.875 nan 8.310 nan 0.000 0.772 8 G N 1.215 110.038 108.800 0.039 0.000 2.566 8 G HA2 0.164 4.121 3.960 -0.005 0.000 0.280 8 G HA3 0.164 4.121 3.960 -0.005 0.000 0.280 8 G C 0.381 175.249 174.900 -0.054 0.000 1.225 8 G CA 0.293 45.365 45.100 -0.045 0.000 0.966 8 G HN 1.570 nan 8.290 nan 0.000 0.560 9 G N -2.500 106.246 108.800 -0.090 0.000 3.302 9 G HA2 0.875 4.832 3.960 -0.005 0.000 0.170 9 G HA3 0.875 4.832 3.960 -0.005 0.000 0.170 9 G C 0.541 175.409 174.900 -0.053 0.000 1.119 9 G CA 1.081 46.139 45.100 -0.069 0.000 0.826 9 G HN 2.124 nan 8.290 nan 0.000 0.646 10 G N -1.215 107.554 108.800 -0.051 0.000 3.535 10 G HA2 0.409 4.366 3.960 -0.005 0.000 0.169 10 G HA3 0.409 4.366 3.960 -0.005 0.000 0.169 10 G C -0.858 174.027 174.900 -0.025 0.000 1.241 10 G CA -0.363 44.722 45.100 -0.025 0.000 1.334 10 G HN 0.673 nan 8.290 nan 0.000 0.717 11 L N 1.669 122.887 121.223 -0.009 0.000 2.416 11 L HA 0.560 4.897 4.340 -0.005 0.000 0.272 11 L C -0.229 176.626 176.870 -0.025 0.000 1.161 11 L CA -0.476 54.359 54.840 -0.009 0.000 0.845 11 L CB 1.098 43.160 42.059 0.004 0.000 1.119 11 L HN 0.486 nan 8.230 nan 0.000 0.464 12 V N 1.505 121.402 119.914 -0.029 0.000 3.048 12 V HA 0.389 4.506 4.120 -0.005 0.000 0.303 12 V C -0.795 175.281 176.094 -0.030 0.000 1.214 12 V CA -1.035 61.244 62.300 -0.035 0.000 0.984 12 V CB 1.570 33.361 31.823 -0.052 0.000 1.054 12 V HN 0.824 nan 8.190 nan 0.000 0.430 13 Q N 2.704 122.487 119.800 -0.029 0.000 2.288 13 Q HA 0.479 4.816 4.340 -0.005 0.000 0.254 13 Q C -2.464 173.522 176.000 -0.023 0.000 0.932 13 Q CA -1.618 54.170 55.803 -0.025 0.000 0.902 13 Q CB 1.528 30.253 28.738 -0.023 0.000 1.203 13 Q HN 0.652 nan 8.270 nan 0.000 0.415 14 P HA -0.102 nan 4.420 nan 0.000 0.268 14 P C 0.337 177.629 177.300 -0.013 0.000 1.189 14 P CA 1.608 64.701 63.100 -0.012 0.000 0.771 14 P CB 0.382 32.075 31.700 -0.012 0.000 0.822 15 G N 0.655 109.450 108.800 -0.008 0.000 2.396 15 G HA2 -0.325 3.633 3.960 -0.005 0.000 0.242 15 G HA3 -0.325 3.633 3.960 -0.005 0.000 0.242 15 G C 0.699 175.587 174.900 -0.019 0.000 1.069 15 G CA 0.348 45.441 45.100 -0.012 0.000 0.633 15 G HN 0.724 nan 8.290 nan 0.000 0.517 16 R N 0.991 121.475 120.500 -0.026 0.000 2.919 16 R HA 0.533 4.870 4.340 -0.005 0.000 0.284 16 R C 0.099 176.367 176.300 -0.054 0.000 1.104 16 R CA 0.755 56.831 56.100 -0.040 0.000 1.207 16 R CB 0.119 30.393 30.300 -0.043 0.000 1.162 16 R HN 0.335 nan 8.270 nan 0.000 0.561 17 S N -0.186 115.469 115.700 -0.075 0.000 2.634 17 S HA 0.645 5.113 4.470 -0.005 0.000 0.296 17 S C -1.206 173.309 174.600 -0.143 0.000 1.104 17 S CA -0.759 57.376 58.200 -0.109 0.000 0.920 17 S CB 1.614 64.753 63.200 -0.102 0.000 1.111 17 S HN 0.392 nan 8.310 nan 0.000 0.493 18 L N 1.328 122.426 121.223 -0.208 0.000 2.505 18 L HA 0.556 4.893 4.340 -0.005 0.000 0.259 18 L C -0.784 175.913 176.870 -0.288 0.000 0.952 18 L CA -0.508 54.191 54.840 -0.235 0.000 0.840 18 L CB 2.350 44.243 42.059 -0.276 0.000 1.358 18 L HN 0.501 nan 8.230 nan 0.000 0.409 19 R N 3.328 123.687 120.500 -0.235 0.000 2.337 19 R HA 0.601 4.938 4.340 -0.005 0.000 0.319 19 R C -1.332 174.852 176.300 -0.193 0.000 0.954 19 R CA -0.554 55.408 56.100 -0.231 0.000 0.840 19 R CB 1.071 31.258 30.300 -0.188 0.000 1.164 19 R HN 0.579 nan 8.270 nan 0.000 0.472 20 L N 2.151 123.214 121.223 -0.266 0.000 2.421 20 L HA 0.435 4.772 4.340 -0.005 0.000 0.263 20 L C 0.044 177.004 176.870 0.151 0.000 1.122 20 L CA -0.343 54.387 54.840 -0.184 0.000 0.804 20 L CB 1.774 43.488 42.059 -0.575 0.000 1.150 20 L HN 0.648 nan 8.230 nan 0.000 0.457 21 S N -0.128 115.764 115.700 0.320 0.000 2.569 21 S HA 0.497 4.964 4.470 -0.005 0.000 0.280 21 S C -1.459 173.376 174.600 0.392 0.000 1.111 21 S CA -0.573 57.900 58.200 0.455 0.000 0.887 21 S CB 2.160 65.602 63.200 0.404 0.000 1.095 21 S HN 0.675 nan 8.310 nan 0.000 0.476 22 c N 2.916 121.630 118.600 0.190 0.000 2.620 22 c HA 0.638 5.205 4.570 -0.005 0.000 0.356 22 c C -1.172 172.871 174.090 -0.078 0.000 1.082 22 c CA -0.243 56.116 56.329 0.050 0.000 1.293 22 c CB -0.784 41.656 42.510 -0.117 0.000 1.836 22 c HN 0.691 nan 8.230 nan 0.000 0.453 23 V N 6.428 126.305 119.914 -0.062 0.000 2.383 23 V HA 0.570 4.687 4.120 -0.005 0.000 0.275 23 V C 0.854 176.878 176.094 -0.117 0.000 1.036 23 V CA -0.047 62.172 62.300 -0.135 0.000 0.889 23 V CB 1.630 33.400 31.823 -0.089 0.000 0.985 23 V HN 0.936 nan 8.190 nan 0.000 0.459 24 T N 1.660 116.099 114.554 -0.192 0.000 2.927 24 T HA 0.829 5.176 4.350 -0.005 0.000 0.281 24 T C -0.080 174.462 174.700 -0.264 0.000 0.998 24 T CA -0.501 61.507 62.100 -0.154 0.000 1.019 24 T CB 1.757 70.572 68.868 -0.088 0.000 1.061 24 T HN 0.920 nan 8.240 nan 0.000 0.518 25 S N -1.211 114.336 115.700 -0.255 0.000 2.547 25 S HA 0.693 5.160 4.470 -0.005 0.000 0.270 25 S C 0.575 175.069 174.600 -0.178 0.000 1.150 25 S CA -0.354 57.705 58.200 -0.235 0.000 0.850 25 S CB 1.072 64.199 63.200 -0.121 0.000 1.118 25 S HN 2.299 nan 8.310 nan 0.000 0.461 26 G N 0.316 109.039 108.800 -0.127 0.000 2.157 26 G HA2 -0.000 3.957 3.960 -0.005 0.000 0.248 26 G HA3 -0.000 3.957 3.960 -0.005 0.000 0.248 26 G C -0.212 174.787 174.900 0.165 0.000 0.979 26 G CA 0.558 45.661 45.100 0.004 0.000 0.650 26 G HN 2.123 nan 8.290 nan 0.000 0.529 27 F N -2.772 117.196 119.950 0.030 0.000 2.799 27 F HA 0.651 5.174 4.527 -0.006 0.000 0.316 27 F C -0.302 175.611 175.800 0.189 0.000 1.155 27 F CA -0.873 57.191 58.000 0.108 0.000 0.916 27 F CB 0.377 39.423 39.000 0.076 0.000 1.294 27 F HN 0.044 nan 8.300 nan 0.000 0.447 28 T N 3.323 118.164 114.554 0.478 0.000 2.775 28 T HA 0.100 4.447 4.350 -0.005 0.000 0.287 28 T C 0.645 175.664 174.700 0.532 0.000 0.909 28 T CA 0.088 62.396 62.100 0.347 0.000 1.081 28 T CB -0.190 68.839 68.868 0.268 0.000 0.891 28 T HN 0.585 nan 8.240 nan 0.000 0.544 29 F N 3.459 123.482 119.950 0.122 0.000 2.126 29 F HA -0.149 4.375 4.527 -0.005 0.000 0.299 29 F C 1.636 177.604 175.800 0.282 0.000 1.096 29 F CA 1.670 59.806 58.000 0.228 0.000 1.255 29 F CB -0.150 38.845 39.000 -0.009 0.000 0.997 29 F HN 0.498 nan 8.300 nan 0.000 0.479 30 D N -0.035 120.547 120.400 0.303 0.000 2.271 30 D HA -0.192 4.445 4.640 -0.005 0.000 0.207 30 D C 1.601 177.971 176.300 0.117 0.000 0.983 30 D CA 1.576 55.719 54.000 0.240 0.000 0.878 30 D CB -0.333 40.614 40.800 0.246 0.000 0.920 30 D HN 0.363 nan 8.370 nan 0.000 0.479 31 D N -1.345 119.016 120.400 -0.064 0.000 2.333 31 D HA -0.004 4.633 4.640 -0.005 0.000 0.208 31 D C -0.238 175.619 176.300 -0.739 0.000 0.984 31 D CA 0.404 54.119 54.000 -0.475 0.000 0.873 31 D CB 0.307 40.709 40.800 -0.665 0.000 0.935 31 D HN 0.280 nan 8.370 nan 0.000 0.521 32 Y N 0.060 120.354 120.300 -0.010 0.000 2.409 32 Y HA 0.559 5.106 4.550 -0.006 0.000 0.343 32 Y C 0.177 176.022 175.900 -0.093 0.000 0.973 32 Y CA -1.579 56.472 58.100 -0.082 0.000 1.064 32 Y CB 1.532 39.918 38.460 -0.123 0.000 1.207 32 Y HN -0.261 nan 8.280 nan 0.000 0.452 33 A N 4.878 127.773 122.820 0.125 0.000 2.404 33 A HA 0.500 4.818 4.320 -0.005 0.000 0.273 33 A C -0.211 177.496 177.584 0.205 0.000 1.144 33 A CA -0.441 51.681 52.037 0.142 0.000 0.806 33 A CB -0.153 18.980 19.000 0.221 0.000 1.080 33 A HN 0.620 nan 8.150 nan 0.000 0.509 34 M N 2.528 122.192 119.600 0.107 0.000 2.342 34 M HA 0.413 4.891 4.480 -0.005 0.000 0.332 34 M C 0.117 176.527 176.300 0.183 0.000 1.166 34 M CA 0.212 55.583 55.300 0.118 0.000 1.086 34 M CB 0.677 33.287 32.600 0.016 0.000 1.541 34 M HN 0.747 nan 8.290 nan 0.000 0.462 35 H N -0.495 118.548 119.070 -0.045 0.000 2.928 35 H HA 0.384 4.937 4.556 -0.005 0.000 0.371 35 H C -1.589 173.626 175.328 -0.189 0.000 1.186 35 H CA -0.569 55.508 56.048 0.048 0.000 1.134 35 H CB 1.980 31.920 29.762 0.296 0.000 1.824 35 H HN 0.658 nan 8.280 nan 0.000 0.554 36 W N 1.399 122.734 121.300 0.057 0.000 2.587 36 W HA 0.507 5.164 4.660 -0.004 0.000 0.324 36 W C -0.876 175.605 176.519 -0.063 0.000 1.040 36 W CA -0.496 56.863 57.345 0.023 0.000 1.222 36 W CB 1.753 31.261 29.460 0.079 0.000 1.381 36 W HN 0.125 nan 8.180 nan 0.000 0.483 37 V N 4.226 124.271 119.914 0.219 0.000 2.623 37 V HA 0.525 4.642 4.120 -0.005 0.000 0.304 37 V C -0.166 176.082 176.094 0.258 0.000 1.054 37 V CA -1.307 61.084 62.300 0.151 0.000 0.882 37 V CB 1.547 33.363 31.823 -0.012 0.000 1.002 37 V HN 0.611 nan 8.190 nan 0.000 0.424 38 R N 3.188 123.724 120.500 0.060 0.000 2.691 38 R HA 0.782 5.119 4.340 -0.005 0.000 0.259 38 R C -0.759 175.586 176.300 0.076 0.000 1.048 38 R CA -0.889 55.121 56.100 -0.150 0.000 1.086 38 R CB 1.778 31.660 30.300 -0.697 0.000 1.166 38 R HN 0.573 nan 8.270 nan 0.000 0.526 39 Q N 1.202 121.030 119.800 0.046 0.000 2.294 39 Q HA 0.220 4.558 4.340 -0.005 0.000 0.264 39 Q C -1.240 174.796 176.000 0.061 0.000 0.992 39 Q CA -0.446 55.440 55.803 0.138 0.000 0.747 39 Q CB 2.444 31.371 28.738 0.314 0.000 1.262 39 Q HN 0.805 nan 8.270 nan 0.000 0.452 40 S N 4.571 120.304 115.700 0.055 0.000 2.515 40 S HA 0.118 4.585 4.470 -0.005 0.000 0.285 40 S C -2.323 172.321 174.600 0.074 0.000 1.265 40 S CA -0.653 57.580 58.200 0.057 0.000 1.079 40 S CB 0.208 63.441 63.200 0.054 0.000 0.877 40 S HN 0.418 nan 8.310 nan 0.000 0.493 41 P HA 0.063 nan 4.420 nan 0.000 0.237 41 P C 0.955 178.303 177.300 0.080 0.000 1.149 41 P CA 1.070 64.224 63.100 0.090 0.000 1.254 41 P CB -0.540 31.229 31.700 0.116 0.000 1.382 42 G N 1.308 110.152 108.800 0.072 0.000 2.336 42 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.194 42 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.194 42 G C 0.006 174.941 174.900 0.058 0.000 0.999 42 G CA -0.282 44.855 45.100 0.062 0.000 0.669 42 G HN 0.582 nan 8.290 nan 0.000 0.482 43 K N 0.464 120.901 120.400 0.061 0.000 2.651 43 K HA 0.600 4.917 4.320 -0.005 0.000 0.259 43 K C 0.346 176.984 176.600 0.062 0.000 1.017 43 K CA 1.167 57.487 56.287 0.056 0.000 0.897 43 K CB 0.898 33.428 32.500 0.049 0.000 1.262 43 K HN 1.861 nan 8.250 nan 0.000 0.460 44 G N 2.529 111.365 108.800 0.060 0.000 2.955 44 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.604 44 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.604 44 G C -0.795 174.162 174.900 0.096 0.000 1.572 44 G CA -0.183 44.958 45.100 0.069 0.000 1.016 44 G HN 0.528 nan 8.290 nan 0.000 0.569 45 L N 0.240 121.532 121.223 0.114 0.000 2.399 45 L HA 0.782 5.119 4.340 -0.005 0.000 0.265 45 L C 0.384 177.357 176.870 0.171 0.000 1.089 45 L CA -0.541 54.401 54.840 0.170 0.000 0.802 45 L CB 1.675 43.857 42.059 0.204 0.000 1.180 45 L HN 0.811 nan 8.230 nan 0.000 0.454 46 E N 0.527 120.837 120.200 0.185 0.000 2.287 46 E HA 0.187 4.534 4.350 -0.005 0.000 0.274 46 E C -1.741 174.991 176.600 0.220 0.000 0.896 46 E CA -0.573 55.935 56.400 0.181 0.000 0.788 46 E CB 0.849 30.608 29.700 0.100 0.000 1.244 46 E HN 0.335 nan 8.360 nan 0.000 0.408 47 W N 5.973 127.329 121.300 0.094 0.000 2.216 47 W HA 0.289 4.946 4.660 -0.005 0.000 0.326 47 W C -0.212 176.379 176.519 0.120 0.000 1.319 47 W CA -0.021 57.378 57.345 0.090 0.000 1.213 47 W CB 0.770 30.319 29.460 0.149 0.000 1.171 47 W HN 0.445 nan 8.180 nan 0.000 0.557 48 V N 3.774 123.378 119.914 -0.516 0.000 2.627 48 V HA 0.215 4.332 4.120 -0.005 0.000 0.239 48 V C 0.427 176.049 176.094 -0.786 0.000 1.077 48 V CA 0.975 63.016 62.300 -0.431 0.000 1.103 48 V CB -0.161 31.668 31.823 0.009 0.000 0.802 48 V HN 0.583 nan 8.190 nan 0.000 0.482 49 S N -2.097 113.090 115.700 -0.855 0.000 2.727 49 S HA 0.768 5.235 4.470 -0.005 0.000 0.278 49 S C -0.490 173.912 174.600 -0.330 0.000 1.186 49 S CA -0.095 57.709 58.200 -0.660 0.000 0.836 49 S CB 2.015 65.107 63.200 -0.180 0.000 1.186 49 S HN 0.674 nan 8.310 nan 0.000 0.499 50 G N -0.065 108.565 108.800 -0.283 0.000 2.702 50 G HA2 0.670 4.627 3.960 -0.005 0.000 0.296 50 G HA3 0.670 4.627 3.960 -0.005 0.000 0.296 50 G C -1.534 173.178 174.900 -0.314 0.000 1.463 50 G CA -0.404 44.366 45.100 -0.550 0.000 0.890 50 G HN 0.745 nan 8.290 nan 0.000 0.534 51 I N -0.416 120.017 120.570 -0.228 0.000 3.550 51 I HA 0.581 4.748 4.170 -0.005 0.000 0.307 51 I C 0.684 176.786 176.117 -0.026 0.000 1.178 51 I CA -1.629 59.615 61.300 -0.094 0.000 1.001 51 I CB 1.774 39.746 38.000 -0.046 0.000 1.360 51 I HN 0.735 nan 8.210 nan 0.000 0.477 52 W N 1.288 122.549 121.300 -0.066 0.000 2.481 52 W HA 0.025 4.684 4.660 -0.002 0.000 0.293 52 W C 0.895 177.390 176.519 -0.040 0.000 1.201 52 W CA 1.188 58.475 57.345 -0.096 0.000 1.328 52 W CB -1.273 28.123 29.460 -0.107 0.000 1.112 52 W HN 0.605 nan 8.180 nan 0.000 0.546 53 N N 0.516 118.554 118.700 -1.104 0.000 2.313 53 N HA 0.039 4.776 4.740 -0.005 0.000 0.207 53 N C 0.435 175.671 175.510 -0.458 0.000 1.141 53 N CA 1.163 53.622 53.050 -0.986 0.000 0.830 53 N CB -0.346 37.164 38.487 -1.627 0.000 1.008 53 N HN 0.126 nan 8.380 nan 0.000 0.481 54 T N -2.431 111.955 114.554 -0.280 0.000 8.466 54 T HA -0.226 4.121 4.350 -0.005 0.000 0.319 54 T C 1.383 176.000 174.700 -0.138 0.000 2.022 54 T CA 1.654 63.672 62.100 -0.136 0.000 3.147 54 T CB -1.758 67.068 68.868 -0.070 0.000 2.153 54 T HN 0.571 nan 8.240 nan 0.000 1.109 55 G N 0.483 109.152 108.800 -0.217 0.000 2.505 55 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.220 55 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.220 55 G C 0.547 175.401 174.900 -0.078 0.000 1.145 55 G CA 1.504 46.515 45.100 -0.149 0.000 0.761 55 G HN 0.626 nan 8.290 nan 0.000 0.571 56 T N 1.160 115.672 114.554 -0.069 0.000 2.788 56 T HA 0.590 4.938 4.350 -0.005 0.000 0.296 56 T C -0.322 174.357 174.700 -0.036 0.000 1.009 56 T CA -0.240 61.846 62.100 -0.024 0.000 0.949 56 T CB 1.445 70.320 68.868 0.011 0.000 0.946 56 T HN 0.068 nan 8.240 nan 0.000 0.453 57 I N 5.372 125.916 120.570 -0.044 0.000 2.441 57 I HA 0.618 4.785 4.170 -0.005 0.000 0.295 57 I C -0.084 175.945 176.117 -0.148 0.000 0.994 57 I CA -1.168 60.056 61.300 -0.128 0.000 1.144 57 I CB 1.549 39.484 38.000 -0.107 0.000 1.314 57 I HN 0.555 nan 8.210 nan 0.000 0.445 58 I N 2.516 122.921 120.570 -0.275 0.000 2.802 58 I HA 0.586 4.754 4.170 -0.005 0.000 0.298 58 I C -1.767 174.131 176.117 -0.364 0.000 1.176 58 I CA -0.779 60.451 61.300 -0.116 0.000 1.025 58 I CB 2.319 40.433 38.000 0.191 0.000 1.243 58 I HN 0.399 nan 8.210 nan 0.000 0.424 59 Y N 2.303 122.628 120.300 0.043 0.000 2.634 59 Y HA 0.792 5.340 4.550 -0.004 0.000 0.340 59 Y C 0.358 176.178 175.900 -0.133 0.000 1.058 59 Y CA -0.976 57.041 58.100 -0.139 0.000 1.081 59 Y CB 1.870 40.285 38.460 -0.075 0.000 1.295 59 Y HN 0.819 nan 8.280 nan 0.000 0.487 60 A N 0.423 123.194 122.820 -0.081 0.000 2.322 60 A HA 0.212 4.529 4.320 -0.005 0.000 0.269 60 A C 0.699 178.305 177.584 0.035 0.000 1.094 60 A CA -0.288 51.746 52.037 -0.006 0.000 0.807 60 A CB 0.098 19.038 19.000 -0.101 0.000 1.047 60 A HN 0.924 nan 8.150 nan 0.000 0.487 61 D N 1.044 121.488 120.400 0.074 0.000 2.144 61 D HA -0.131 4.506 4.640 -0.005 0.000 0.199 61 D C 1.646 177.928 176.300 -0.030 0.000 0.984 61 D CA 2.038 56.059 54.000 0.035 0.000 0.834 61 D CB -0.037 40.795 40.800 0.055 0.000 0.955 61 D HN 0.655 nan 8.370 nan 0.000 0.465 62 S N -0.226 115.445 115.700 -0.048 0.000 2.803 62 S HA 0.152 4.619 4.470 -0.005 0.000 0.228 62 S C 1.142 175.608 174.600 -0.223 0.000 0.953 62 S CA -0.267 57.872 58.200 -0.102 0.000 0.983 62 S CB 0.780 63.938 63.200 -0.070 0.000 0.784 62 S HN 0.025 nan 8.310 nan 0.000 0.498 63 V N -0.790 118.974 119.914 -0.250 0.000 3.157 63 V HA 0.173 4.290 4.120 -0.005 0.000 0.253 63 V C 0.129 176.022 176.094 -0.335 0.000 1.637 63 V CA -0.158 61.874 62.300 -0.447 0.000 1.058 63 V CB 0.253 31.782 31.823 -0.490 0.000 0.917 63 V HN 0.233 nan 8.190 nan 0.000 0.417 64 K N 1.436 121.710 120.400 -0.210 0.000 2.511 64 K HA 0.142 4.459 4.320 -0.005 0.000 0.277 64 K C 1.332 177.798 176.600 -0.223 0.000 1.025 64 K CA 1.338 57.495 56.287 -0.217 0.000 1.112 64 K CB -0.134 32.321 32.500 -0.075 0.000 0.859 64 K HN 0.643 nan 8.250 nan 0.000 0.485 65 G N 3.611 112.239 108.800 -0.288 0.000 2.383 65 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.229 65 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.229 65 G C 1.203 176.011 174.900 -0.154 0.000 1.089 65 G CA 0.380 45.369 45.100 -0.185 0.000 0.640 65 G HN 0.590 nan 8.290 nan 0.000 0.510 66 R N -0.643 119.769 120.500 -0.147 0.000 2.048 66 R HA 0.339 4.676 4.340 -0.005 0.000 0.221 66 R C 0.821 177.205 176.300 0.139 0.000 1.174 66 R CA 0.682 56.776 56.100 -0.009 0.000 0.971 66 R CB -0.222 30.073 30.300 -0.008 0.000 0.863 66 R HN 0.258 nan 8.270 nan 0.000 0.439 67 F N 1.477 121.294 119.950 -0.221 0.000 2.418 67 F HA 0.297 4.821 4.527 -0.005 0.000 0.341 67 F C 0.493 176.150 175.800 -0.239 0.000 1.120 67 F CA -0.982 56.908 58.000 -0.183 0.000 1.232 67 F CB 0.360 39.303 39.000 -0.096 0.000 1.175 67 F HN -0.013 nan 8.300 nan 0.000 0.569 68 I N 4.621 125.258 120.570 0.113 0.000 2.468 68 I HA 0.322 4.489 4.170 -0.005 0.000 0.284 68 I C -0.526 175.755 176.117 0.274 0.000 1.038 68 I CA -0.352 61.072 61.300 0.208 0.000 1.083 68 I CB 1.920 39.966 38.000 0.076 0.000 1.223 68 I HN 0.442 nan 8.210 nan 0.000 0.443 69 I N 5.244 126.074 120.570 0.434 0.000 2.428 69 I HA 0.427 4.594 4.170 -0.005 0.000 0.289 69 I C -0.111 176.127 176.117 0.203 0.000 1.019 69 I CA 0.595 62.033 61.300 0.232 0.000 1.351 69 I CB 0.920 38.990 38.000 0.116 0.000 1.412 69 I HN 0.605 nan 8.210 nan 0.000 0.513 70 S N 6.521 122.378 115.700 0.260 0.000 2.697 70 S HA 0.735 5.202 4.470 -0.005 0.000 0.289 70 S C -1.075 173.694 174.600 0.283 0.000 1.149 70 S CA -0.859 57.501 58.200 0.267 0.000 0.850 70 S CB 2.181 65.573 63.200 0.320 0.000 1.151 70 S HN 0.775 nan 8.310 nan 0.000 0.491 71 R N 0.338 120.987 120.500 0.248 0.000 2.734 71 R HA 0.660 4.998 4.340 -0.005 0.000 0.271 71 R C -2.514 173.912 176.300 0.210 0.000 1.021 71 R CA -0.701 55.531 56.100 0.220 0.000 0.893 71 R CB 1.592 32.060 30.300 0.279 0.000 1.244 71 R HN 0.555 nan 8.270 nan 0.000 0.464 72 D N 0.870 121.361 120.400 0.152 0.000 2.328 72 D HA 0.205 4.842 4.640 -0.005 0.000 0.243 72 D C -0.453 175.879 176.300 0.053 0.000 1.324 72 D CA -0.424 53.641 54.000 0.109 0.000 0.966 72 D CB 1.265 42.122 40.800 0.095 0.000 1.324 72 D HN 0.579 nan 8.370 nan 0.000 0.549 73 N N 1.603 120.443 118.700 0.234 0.000 2.069 73 N HA -0.157 4.580 4.740 -0.005 0.000 0.191 73 N C 1.852 177.417 175.510 0.092 0.000 1.031 73 N CA 1.697 54.933 53.050 0.310 0.000 0.852 73 N CB -0.142 38.535 38.487 0.317 0.000 1.018 73 N HN 0.505 nan 8.380 nan 0.000 0.423 74 A N 0.248 123.105 122.820 0.062 0.000 1.978 74 A HA -0.122 4.195 4.320 -0.005 0.000 0.220 74 A C 1.742 179.306 177.584 -0.034 0.000 1.170 74 A CA 1.674 53.725 52.037 0.024 0.000 0.636 74 A CB -0.205 18.814 19.000 0.033 0.000 0.810 74 A HN 0.188 nan 8.150 nan 0.000 0.448 75 K N -0.297 120.055 120.400 -0.080 0.000 2.373 75 K HA 0.174 4.491 4.320 -0.005 0.000 0.202 75 K C -0.024 176.402 176.600 -0.290 0.000 1.025 75 K CA -0.045 56.166 56.287 -0.128 0.000 1.115 75 K CB 0.129 32.594 32.500 -0.058 0.000 0.858 75 K HN 0.483 nan 8.250 nan 0.000 0.525 76 N N 1.012 119.425 118.700 -0.478 0.000 2.714 76 N HA -0.169 4.568 4.740 -0.005 0.000 0.252 76 N C -1.116 173.764 175.510 -1.049 0.000 1.014 76 N CA 0.790 53.273 53.050 -0.946 0.000 0.735 76 N CB -1.041 37.131 38.487 -0.525 0.000 0.924 76 N HN 0.054 nan 8.380 nan 0.000 0.540 77 S N 0.397 115.494 115.700 -1.006 0.000 2.536 77 S HA 0.678 5.145 4.470 -0.005 0.000 0.287 77 S C -0.449 173.783 174.600 -0.614 0.000 1.101 77 S CA -0.727 57.044 58.200 -0.716 0.000 0.950 77 S CB 2.796 65.658 63.200 -0.563 0.000 1.056 77 S HN 0.321 nan 8.310 nan 0.000 0.481 78 L N 3.265 124.240 121.223 -0.412 0.000 2.362 78 L HA 0.731 5.068 4.340 -0.005 0.000 0.275 78 L C -1.923 174.905 176.870 -0.070 0.000 0.998 78 L CA -0.223 54.564 54.840 -0.088 0.000 0.820 78 L CB 0.782 42.907 42.059 0.111 0.000 1.270 78 L HN 0.642 nan 8.230 nan 0.000 0.415 79 Y N 4.542 125.090 120.300 0.414 0.000 2.630 79 Y HA 0.777 5.325 4.550 -0.004 0.000 0.337 79 Y C -0.831 175.193 175.900 0.207 0.000 1.051 79 Y CA -1.162 57.123 58.100 0.307 0.000 1.121 79 Y CB 1.767 40.300 38.460 0.122 0.000 1.299 79 Y HN 0.500 nan 8.280 nan 0.000 0.498 80 L N 2.191 123.413 121.223 -0.003 0.000 2.595 80 L HA 0.411 4.748 4.340 -0.005 0.000 0.259 80 L C -1.066 175.566 176.870 -0.397 0.000 1.033 80 L CA -0.495 54.108 54.840 -0.395 0.000 0.901 80 L CB 0.964 42.296 42.059 -1.212 0.000 1.151 80 L HN 0.659 nan 8.230 nan 0.000 0.453 81 Q N 3.118 122.783 119.800 -0.225 0.000 2.354 81 Q HA 0.789 5.126 4.340 -0.005 0.000 0.244 81 Q C -1.514 174.263 176.000 -0.373 0.000 0.969 81 Q CA 0.382 56.037 55.803 -0.247 0.000 0.885 81 Q CB 1.061 29.725 28.738 -0.124 0.000 1.241 81 Q HN 0.719 nan 8.270 nan 0.000 0.461 82 L N 1.942 123.197 121.223 0.053 0.000 2.671 82 L HA 0.645 4.982 4.340 -0.005 0.000 0.259 82 L C -0.901 176.001 176.870 0.054 0.000 1.021 82 L CA -0.944 53.946 54.840 0.084 0.000 0.871 82 L CB 2.451 44.527 42.059 0.028 0.000 1.472 82 L HN 0.627 nan 8.230 nan 0.000 0.410 83 R N -0.443 120.097 120.500 0.066 0.000 2.707 83 R HA 0.455 4.793 4.340 -0.005 0.000 0.272 83 R C 0.122 176.446 176.300 0.040 0.000 1.011 83 R CA -0.618 55.502 56.100 0.034 0.000 0.893 83 R CB 2.382 32.692 30.300 0.017 0.000 1.233 83 R HN 0.385 nan 8.270 nan 0.000 0.464 84 V N 2.420 122.345 119.914 0.019 0.000 2.380 84 V HA -0.247 3.870 4.120 -0.005 0.000 0.251 84 V C 1.688 177.804 176.094 0.035 0.000 1.063 84 V CA 1.849 64.159 62.300 0.017 0.000 1.055 84 V CB -0.405 31.416 31.823 -0.004 0.000 0.657 84 V HN 0.718 nan 8.190 nan 0.000 0.455 85 E N 0.023 120.242 120.200 0.031 0.000 2.265 85 E HA -0.212 4.135 4.350 -0.005 0.000 0.196 85 E C 1.515 178.153 176.600 0.063 0.000 0.996 85 E CA 1.075 57.495 56.400 0.034 0.000 0.832 85 E CB -0.433 29.274 29.700 0.013 0.000 0.756 85 E HN 0.615 nan 8.360 nan 0.000 0.491 86 D N 0.933 121.392 120.400 0.099 0.000 2.363 86 D HA -0.025 4.612 4.640 -0.005 0.000 0.226 86 D C -0.021 176.430 176.300 0.251 0.000 1.020 86 D CA 0.391 54.511 54.000 0.200 0.000 0.892 86 D CB -0.198 40.776 40.800 0.290 0.000 0.900 86 D HN -0.018 nan 8.370 nan 0.000 0.531 87 T N 1.556 116.205 114.554 0.160 0.000 2.751 87 T HA 0.399 4.746 4.350 -0.005 0.000 0.279 87 T C 0.209 175.011 174.700 0.170 0.000 0.941 87 T CA 0.064 62.260 62.100 0.159 0.000 1.192 87 T CB 0.267 69.196 68.868 0.102 0.000 0.883 87 T HN 0.112 nan 8.240 nan 0.000 0.534 88 A N 3.482 126.446 122.820 0.240 0.000 2.586 88 A HA 0.679 4.996 4.320 -0.005 0.000 0.290 88 A C -1.555 176.129 177.584 0.167 0.000 1.086 88 A CA -0.907 51.203 52.037 0.122 0.000 0.665 88 A CB 0.962 19.927 19.000 -0.058 0.000 1.279 88 A HN 0.607 nan 8.150 nan 0.000 0.423 89 L N 1.380 122.615 121.223 0.020 0.000 2.283 89 L HA 0.552 4.889 4.340 -0.005 0.000 0.287 89 L C -1.420 175.350 176.870 -0.167 0.000 1.073 89 L CA -0.012 54.798 54.840 -0.051 0.000 0.822 89 L CB -0.226 41.723 42.059 -0.184 0.000 1.186 89 L HN 0.515 nan 8.230 nan 0.000 0.436 90 Y N 5.059 125.300 120.300 -0.099 0.000 2.365 90 Y HA 0.340 4.887 4.550 -0.005 0.000 0.340 90 Y C -0.472 175.499 175.900 0.118 0.000 1.016 90 Y CA 0.022 58.166 58.100 0.074 0.000 1.196 90 Y CB 0.336 38.865 38.460 0.115 0.000 1.167 90 Y HN 0.423 nan 8.280 nan 0.000 0.509 91 Y N 1.427 121.992 120.300 0.441 0.000 2.420 91 Y HA 0.460 5.008 4.550 -0.005 0.000 0.334 91 Y C 0.135 176.132 175.900 0.163 0.000 1.094 91 Y CA -1.092 57.211 58.100 0.339 0.000 1.126 91 Y CB 1.366 40.066 38.460 0.400 0.000 1.217 91 Y HN 0.604 nan 8.280 nan 0.000 0.462 92 c N 2.635 121.282 118.600 0.078 0.000 2.358 92 c HA 0.950 5.517 4.570 -0.005 0.000 0.342 92 c C -0.275 173.647 174.090 -0.282 0.000 1.234 92 c CA -0.282 55.770 56.329 -0.462 0.000 1.969 92 c CB -0.778 41.427 42.510 -0.510 0.000 2.346 92 c HN 0.888 nan 8.230 nan 0.000 0.525 93 A N 4.871 127.466 122.820 -0.375 0.000 2.475 93 A HA 0.745 5.062 4.320 -0.005 0.000 0.301 93 A C -1.232 176.261 177.584 -0.152 0.000 1.059 93 A CA -0.586 51.232 52.037 -0.365 0.000 0.710 93 A CB 1.132 19.715 19.000 -0.695 0.000 1.288 93 A HN 0.906 nan 8.150 nan 0.000 0.408 94 K N 1.608 121.930 120.400 -0.129 0.000 2.274 94 K HA 0.567 4.885 4.320 -0.005 0.000 0.262 94 K C 0.129 176.649 176.600 -0.134 0.000 0.961 94 K CA -0.094 56.112 56.287 -0.134 0.000 0.833 94 K CB 1.143 33.449 32.500 -0.324 0.000 1.102 94 K HN 0.897 nan 8.250 nan 0.000 0.436 95 T N 0.697 115.186 114.554 -0.109 0.000 2.867 95 T HA 0.406 4.753 4.350 -0.005 0.000 0.286 95 T C 0.055 174.625 174.700 -0.216 0.000 1.022 95 T CA -0.856 61.140 62.100 -0.174 0.000 0.933 95 T CB 0.982 69.740 68.868 -0.183 0.000 1.280 95 T HN 0.593 nan 8.240 nan 0.000 0.566 96 R N 1.080 121.434 120.500 -0.243 0.000 3.101 96 R HA 0.332 4.669 4.340 -0.005 0.000 0.242 96 R C -1.555 174.532 176.300 -0.356 0.000 1.831 96 R CA -0.289 55.648 56.100 -0.272 0.000 1.321 96 R CB 0.684 30.740 30.300 -0.406 0.000 1.512 96 R HN 1.019 nan 8.270 nan 0.000 0.568 97 S N 1.196 116.616 115.700 -0.467 0.000 2.536 97 S HA 0.501 4.969 4.470 -0.005 0.000 0.271 97 S C -0.476 173.701 174.600 -0.704 0.000 1.134 97 S CA -0.658 57.249 58.200 -0.488 0.000 0.897 97 S CB 1.260 64.315 63.200 -0.242 0.000 1.094 97 S HN 0.388 nan 8.310 nan 0.000 0.473 98 Y N 0.675 120.937 120.300 -0.063 0.000 2.526 98 Y HA 0.174 4.724 4.550 -0.001 0.000 0.265 98 Y C 2.401 178.250 175.900 -0.085 0.000 1.092 98 Y CA 0.201 58.238 58.100 -0.105 0.000 1.277 98 Y CB -0.353 38.044 38.460 -0.104 0.000 1.228 98 Y HN 0.607 nan 8.280 nan 0.000 0.507 99 V N -2.231 117.727 119.914 0.073 0.000 2.358 99 V HA -0.126 3.991 4.120 -0.005 0.000 0.246 99 V C 0.391 176.492 176.094 0.012 0.000 1.047 99 V CA 1.067 63.386 62.300 0.032 0.000 1.035 99 V CB -0.818 31.016 31.823 0.018 0.000 0.658 99 V HN 0.079 nan 8.190 nan 0.000 0.452 100 F N 1.021 120.860 119.950 -0.185 0.000 2.303 100 F HA 0.488 5.012 4.527 -0.004 0.000 0.368 100 F C 1.454 177.188 175.800 -0.110 0.000 1.105 100 F CA -0.971 56.844 58.000 -0.309 0.000 1.153 100 F CB -0.489 38.109 39.000 -0.671 0.000 1.362 100 F HN 0.106 nan 8.300 nan 0.000 0.511 101 H N 2.290 121.234 119.070 -0.210 0.000 2.321 101 H HA -0.071 4.482 4.556 -0.005 0.000 0.300 101 H C -0.350 174.734 175.328 -0.408 0.000 1.087 101 H CA 1.173 57.022 56.048 -0.332 0.000 1.319 101 H CB 0.379 29.878 29.762 -0.439 0.000 1.379 101 H HN 0.377 nan 8.280 nan 0.000 0.501 102 Y N -1.115 119.114 120.300 -0.118 0.000 2.425 102 Y HA 0.207 4.754 4.550 -0.006 0.000 0.344 102 Y C -1.197 174.664 175.900 -0.064 0.000 0.969 102 Y CA -0.911 57.139 58.100 -0.085 0.000 1.052 102 Y CB 1.122 39.435 38.460 -0.245 0.000 1.215 102 Y HN 0.142 nan 8.280 nan 0.000 0.451 103 W N 1.028 122.398 121.300 0.117 0.000 2.706 103 W HA 0.720 5.377 4.660 -0.005 0.000 0.346 103 W C 0.349 176.929 176.519 0.102 0.000 1.071 103 W CA -1.117 56.261 57.345 0.055 0.000 1.206 103 W CB 1.493 30.910 29.460 -0.072 0.000 1.413 103 W HN 0.689 nan 8.180 nan 0.000 0.542 104 G N 0.916 109.935 108.800 0.365 0.000 2.557 104 G HA2 0.246 4.204 3.960 -0.005 0.000 0.292 104 G HA3 0.246 4.204 3.960 -0.005 0.000 0.292 104 G C 0.669 175.813 174.900 0.407 0.000 1.237 104 G CA -0.373 44.908 45.100 0.301 0.000 0.978 104 G HN 0.495 nan 8.290 nan 0.000 0.498 105 Q N -0.375 119.604 119.800 0.299 0.000 2.224 105 Q HA 0.152 4.490 4.340 -0.005 0.000 0.203 105 Q C 0.921 177.129 176.000 0.347 0.000 0.970 105 Q CA 1.251 57.232 55.803 0.297 0.000 0.865 105 Q CB -0.563 28.283 28.738 0.179 0.000 0.922 105 Q HN 1.914 nan 8.270 nan 0.000 0.445 106 G N 2.661 111.622 108.800 0.267 0.000 3.402 106 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.686 106 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.686 106 G C -0.220 174.681 174.900 0.000 0.000 0.983 106 G CA -0.144 44.937 45.100 -0.032 0.000 0.821 106 G HN 0.544 nan 8.290 nan 0.000 0.500 107 I N 1.243 121.863 120.570 0.083 0.000 2.677 107 I HA 0.918 5.085 4.170 -0.005 0.000 0.305 107 I C -0.083 176.082 176.117 0.081 0.000 0.988 107 I CA -1.506 59.846 61.300 0.086 0.000 1.260 107 I CB 1.594 39.657 38.000 0.105 0.000 1.410 107 I HN 0.673 nan 8.210 nan 0.000 0.523 108 L N 5.864 127.126 121.223 0.065 0.000 2.322 108 L HA 0.643 4.980 4.340 -0.005 0.000 0.281 108 L C -0.580 176.323 176.870 0.055 0.000 1.014 108 L CA -0.527 54.364 54.840 0.086 0.000 0.815 108 L CB 1.595 43.699 42.059 0.075 0.000 1.247 108 L HN 0.601 nan 8.230 nan 0.000 0.421 109 V N 1.279 121.241 119.914 0.080 0.000 2.448 109 V HA 0.740 4.857 4.120 -0.005 0.000 0.295 109 V C -0.325 175.807 176.094 0.063 0.000 1.025 109 V CA -0.152 62.147 62.300 -0.001 0.000 0.859 109 V CB 1.414 33.145 31.823 -0.153 0.000 0.988 109 V HN 0.819 nan 8.190 nan 0.000 0.431 110 T N 4.919 119.493 114.554 0.032 0.000 2.786 110 T HA 0.616 4.964 4.350 -0.005 0.000 0.283 110 T C -0.394 174.311 174.700 0.008 0.000 0.992 110 T CA -0.332 61.791 62.100 0.039 0.000 0.954 110 T CB 1.421 70.313 68.868 0.039 0.000 0.934 110 T HN 0.743 nan 8.240 nan 0.000 0.440 111 V N 4.198 124.119 119.914 0.012 0.000 2.357 111 V HA 0.796 4.913 4.120 -0.005 0.000 0.284 111 V C -0.043 176.036 176.094 -0.025 0.000 1.018 111 V CA -0.586 61.712 62.300 -0.003 0.000 0.841 111 V CB 0.815 32.650 31.823 0.020 0.000 0.991 111 V HN 1.108 nan 8.190 nan 0.000 0.437 112 S N 2.347 118.024 115.700 -0.038 0.000 2.615 112 S HA 0.501 4.968 4.470 -0.005 0.000 0.268 112 S C 0.233 174.805 174.600 -0.045 0.000 1.146 112 S CA -0.338 57.828 58.200 -0.058 0.000 0.818 112 S CB 1.564 64.703 63.200 -0.103 0.000 1.111 112 S HN 0.361 nan 8.310 nan 0.000 0.465 113 S N 0.639 116.311 115.700 -0.046 0.000 2.309 113 S HA 0.352 4.819 4.470 -0.005 0.000 0.206 113 S C 1.214 175.797 174.600 -0.029 0.000 1.028 113 S CA 0.576 58.756 58.200 -0.033 0.000 0.972 113 S CB -1.021 62.161 63.200 -0.030 0.000 0.961 113 S HN 1.185 nan 8.310 nan 0.000 0.449 114 G N 1.414 110.197 108.800 -0.030 0.000 2.442 114 G HA2 0.381 4.338 3.960 -0.005 0.000 0.249 114 G HA3 0.381 4.338 3.960 -0.005 0.000 0.249 114 G C 0.805 175.697 174.900 -0.013 0.000 1.263 114 G CA 0.126 45.217 45.100 -0.016 0.000 0.846 114 G HN 0.445 nan 8.290 nan 0.000 0.555 115 S N 2.039 117.743 115.700 0.005 0.000 2.288 115 S HA 0.360 4.827 4.470 -0.005 0.000 0.198 115 S C 1.362 175.994 174.600 0.053 0.000 1.021 115 S CA 0.722 58.934 58.200 0.020 0.000 0.973 115 S CB -0.324 62.889 63.200 0.022 0.000 0.946 115 S HN 1.260 nan 8.310 nan 0.000 0.470 116 A N 1.495 124.358 122.820 0.071 0.000 2.276 116 A HA 0.693 5.010 4.320 -0.005 0.000 0.300 116 A C -0.204 177.448 177.584 0.113 0.000 1.235 116 A CA -0.529 51.584 52.037 0.127 0.000 0.867 116 A CB 0.257 19.323 19.000 0.111 0.000 1.137 116 A HN 0.447 nan 8.150 nan 0.000 0.527 117 S N 1.082 116.864 115.700 0.136 0.000 2.526 117 S HA 0.660 5.127 4.470 -0.005 0.000 0.293 117 S C 0.024 174.650 174.600 0.044 0.000 1.092 117 S CA -0.309 57.934 58.200 0.071 0.000 0.980 117 S CB 1.808 65.027 63.200 0.032 0.000 1.048 117 S HN 1.235 nan 8.310 nan 0.000 0.483 118 A N 4.539 127.376 122.820 0.028 0.000 2.396 118 A HA 0.508 4.825 4.320 -0.005 0.000 0.279 118 A C -2.278 175.295 177.584 -0.019 0.000 1.165 118 A CA -1.443 50.596 52.037 0.003 0.000 0.824 118 A CB -0.479 18.528 19.000 0.011 0.000 1.100 118 A HN 0.518 nan 8.150 nan 0.000 0.516 119 P HA 0.077 nan 4.420 nan 0.000 0.267 119 P C -0.339 176.944 177.300 -0.028 0.000 1.209 119 P CA 0.329 63.453 63.100 0.040 0.000 0.763 119 P CB 0.455 32.204 31.700 0.082 0.000 0.816 120 T N 4.909 119.430 114.554 -0.055 0.000 2.729 120 T HA 0.218 4.565 4.350 -0.005 0.000 0.296 120 T C 0.239 174.734 174.700 -0.341 0.000 0.928 120 T CA -0.181 61.776 62.100 -0.237 0.000 1.045 120 T CB 0.098 68.823 68.868 -0.239 0.000 0.902 120 T HN 0.228 nan 8.240 nan 0.000 0.500 121 L N 5.226 126.212 121.223 -0.396 0.000 2.265 121 L HA 0.566 4.903 4.340 -0.005 0.000 0.288 121 L C -1.384 175.223 176.870 -0.439 0.000 1.058 121 L CA -0.519 54.142 54.840 -0.297 0.000 0.809 121 L CB -0.222 41.727 42.059 -0.183 0.000 1.179 121 L HN 0.474 nan 8.230 nan 0.000 0.429 122 F N 6.724 126.662 119.950 -0.020 0.000 2.477 122 F HA 0.555 5.079 4.527 -0.005 0.000 0.335 122 F C -1.950 173.835 175.800 -0.025 0.000 1.130 122 F CA -2.044 55.944 58.000 -0.020 0.000 0.948 122 F CB 1.345 40.340 39.000 -0.009 0.000 1.154 122 F HN 0.431 nan 8.300 nan 0.000 0.439 123 P HA 0.282 nan 4.420 nan 0.000 0.275 123 P C -1.026 176.337 177.300 0.106 0.000 1.228 123 P CA -0.148 63.003 63.100 0.085 0.000 0.786 123 P CB 1.566 33.301 31.700 0.058 0.000 0.927 124 L N 2.138 123.424 121.223 0.105 0.000 2.365 124 L HA 0.581 4.918 4.340 -0.005 0.000 0.273 124 L C -0.154 176.774 176.870 0.098 0.000 1.000 124 L CA -1.078 53.815 54.840 0.088 0.000 0.819 124 L CB 2.181 44.288 42.059 0.080 0.000 1.284 124 L HN 0.123 nan 8.230 nan 0.000 0.418 125 V N 0.835 120.791 119.914 0.071 0.000 2.876 125 V HA 0.477 4.595 4.120 -0.005 0.000 0.312 125 V C 0.075 176.197 176.094 0.048 0.000 1.085 125 V CA -0.328 62.014 62.300 0.070 0.000 0.945 125 V CB 1.846 33.708 31.823 0.065 0.000 1.017 125 V HN 0.877 nan 8.190 nan 0.000 0.428 126 S N 0.656 116.384 115.700 0.046 0.000 2.967 126 S HA 0.486 4.954 4.470 -0.005 0.000 0.167 126 S C 0.140 174.756 174.600 0.028 0.000 0.696 126 S CA 0.697 58.915 58.200 0.030 0.000 0.874 126 S CB 0.934 64.150 63.200 0.027 0.000 0.718 126 S HN 1.015 nan 8.310 nan 0.000 0.634 127 C N 1.235 120.552 119.300 0.028 0.000 3.216 127 C HA 0.435 4.892 4.460 -0.005 0.000 0.346 127 C C -1.791 173.214 174.990 0.026 0.000 1.384 127 C CA -0.731 58.302 59.018 0.025 0.000 1.208 127 C CB 0.471 28.221 27.740 0.018 0.000 1.483 127 C HN 0.901 nan 8.230 nan 0.000 0.453 128 E N 2.816 123.031 120.200 0.024 0.000 2.384 128 E HA 0.459 4.806 4.350 -0.005 0.000 0.266 128 E C -0.562 176.049 176.600 0.018 0.000 1.012 128 E CA 0.119 56.533 56.400 0.023 0.000 0.901 128 E CB 0.623 30.336 29.700 0.022 0.000 0.967 128 E HN 0.550 nan 8.360 nan 0.000 0.435 129 N N 1.270 119.981 118.700 0.017 0.000 2.598 129 N HA 0.339 5.076 4.740 -0.005 0.000 0.263 129 N C -1.952 173.565 175.510 0.012 0.000 1.254 129 N CA -0.002 53.056 53.050 0.013 0.000 0.863 129 N CB 2.181 40.675 38.487 0.012 0.000 1.586 129 N HN 0.746 nan 8.380 nan 0.000 0.491 134 P HA 0.156 nan 4.420 nan 0.000 0.219 134 P C -0.274 177.028 177.300 0.004 0.000 1.150 134 P CA 1.421 64.523 63.100 0.004 0.000 0.814 134 P CB 0.373 32.076 31.700 0.005 0.000 0.787 135 S N -2.655 113.048 115.700 0.004 0.000 2.655 135 S HA 0.329 4.796 4.470 -0.005 0.000 0.266 135 S C -0.654 173.947 174.600 0.003 0.000 1.149 135 S CA -0.848 57.354 58.200 0.003 0.000 0.818 135 S CB 0.724 63.926 63.200 0.004 0.000 1.130 135 S HN -0.047 nan 8.310 nan 0.000 0.476 136 S N 1.860 117.561 115.700 0.001 0.000 2.552 136 S HA 0.230 4.697 4.470 -0.005 0.000 0.289 136 S C 0.117 174.717 174.600 0.001 0.000 1.304 136 S CA -0.113 58.086 58.200 -0.001 0.000 1.063 136 S CB -0.118 63.079 63.200 -0.005 0.000 0.848 136 S HN 0.686 nan 8.310 nan 0.000 0.499 137 T N 3.118 117.672 114.554 0.000 0.000 2.759 137 T HA 0.066 4.413 4.350 -0.005 0.000 0.273 137 T C 1.783 176.483 174.700 0.001 0.000 0.938 137 T CA -0.217 61.886 62.100 0.005 0.000 1.197 137 T CB -0.302 68.571 68.868 0.008 0.000 0.887 137 T HN 0.610 nan 8.240 nan 0.000 0.540 138 V N 1.786 121.703 119.914 0.006 0.000 2.720 138 V HA 0.028 4.145 4.120 -0.005 0.000 0.256 138 V C 1.902 178.001 176.094 0.008 0.000 1.082 138 V CA 0.945 63.248 62.300 0.005 0.000 1.101 138 V CB -1.915 29.915 31.823 0.011 0.000 0.693 138 V HN 1.117 nan 8.190 nan 0.000 0.479 139 A N 0.191 123.023 122.820 0.020 0.000 5.236 139 A HA -0.208 4.109 4.320 -0.005 0.000 0.326 139 A C 0.857 178.479 177.584 0.063 0.000 1.825 139 A CA 3.597 55.657 52.037 0.038 0.000 0.710 139 A CB -2.063 16.949 19.000 0.021 0.000 1.383 139 A HN 2.230 nan 8.150 nan 0.000 0.386 140 V N -3.875 116.090 119.914 0.087 0.000 3.181 140 V HA 0.931 5.048 4.120 -0.005 0.000 0.308 140 V C 0.149 176.369 176.094 0.209 0.000 1.214 140 V CA 0.224 62.615 62.300 0.152 0.000 1.053 140 V CB 1.256 33.210 31.823 0.218 0.000 1.069 140 V HN 2.573 nan 8.190 nan 0.000 0.441 141 G N -1.360 107.613 108.800 0.287 0.000 2.619 141 G HA2 0.603 4.560 3.960 -0.005 0.000 0.296 141 G HA3 0.603 4.560 3.960 -0.005 0.000 0.296 141 G C -1.501 173.643 174.900 0.406 0.000 1.334 141 G CA -0.452 44.882 45.100 0.389 0.000 0.934 141 G HN 1.226 nan 8.290 nan 0.000 0.476 142 c N 1.744 120.602 118.600 0.429 0.000 2.298 142 c HA 0.725 5.292 4.570 -0.005 0.000 0.323 142 c C -0.343 173.774 174.090 0.045 0.000 1.284 142 c CA -0.779 55.579 56.329 0.049 0.000 1.577 142 c CB -0.183 42.085 42.510 -0.403 0.000 2.249 142 c HN 0.716 nan 8.230 nan 0.000 0.497 143 L N 6.780 128.037 121.223 0.056 0.000 2.277 143 L HA 0.722 5.059 4.340 -0.005 0.000 0.284 143 L C 0.159 177.099 176.870 0.117 0.000 1.028 143 L CA 0.125 55.018 54.840 0.089 0.000 0.835 143 L CB 0.930 43.055 42.059 0.111 0.000 1.215 143 L HN 0.800 nan 8.230 nan 0.000 0.425 144 A N 6.132 129.031 122.820 0.133 0.000 2.260 144 A HA 0.704 5.021 4.320 -0.005 0.000 0.308 144 A C -0.505 177.262 177.584 0.304 0.000 1.254 144 A CA -0.426 51.727 52.037 0.195 0.000 0.874 144 A CB 0.478 19.601 19.000 0.204 0.000 1.153 144 A HN 0.798 nan 8.150 nan 0.000 0.527 145 Q N 1.272 121.215 119.800 0.238 0.000 2.605 145 Q HA 0.585 4.922 4.340 -0.005 0.000 0.296 145 Q C -0.627 175.427 176.000 0.091 0.000 1.056 145 Q CA -0.695 55.190 55.803 0.135 0.000 0.778 145 Q CB 1.398 30.216 28.738 0.135 0.000 1.497 145 Q HN 0.546 nan 8.270 nan 0.000 0.443 146 D N -0.552 119.820 120.400 -0.047 0.000 3.051 146 D HA -0.128 4.509 4.640 -0.005 0.000 0.218 146 D C -1.285 175.003 176.300 -0.019 0.000 1.129 146 D CA 0.651 54.628 54.000 -0.038 0.000 0.868 146 D CB -0.734 40.084 40.800 0.028 0.000 1.100 146 D HN 0.475 nan 8.370 nan 0.000 0.429 147 F N -0.209 119.724 119.950 -0.028 0.000 2.458 147 F HA 0.793 5.317 4.527 -0.005 0.000 0.330 147 F C -0.813 174.988 175.800 0.002 0.000 1.082 147 F CA -1.309 56.625 58.000 -0.110 0.000 0.995 147 F CB 1.384 40.227 39.000 -0.262 0.000 1.170 147 F HN -0.106 nan 8.300 nan 0.000 0.478 148 L N 4.692 126.074 121.223 0.265 0.000 2.705 148 L HA 0.518 4.856 4.340 -0.005 0.000 0.260 148 L C -2.731 174.317 176.870 0.296 0.000 0.921 148 L CA -1.533 53.429 54.840 0.204 0.000 0.948 148 L CB 2.383 44.391 42.059 -0.084 0.000 1.427 148 L HN 0.515 nan 8.230 nan 0.000 0.432 149 P HA 0.270 nan 4.420 nan 0.000 0.302 149 P C -0.509 177.242 177.300 0.753 0.000 1.307 149 P CA -0.164 63.225 63.100 0.481 0.000 0.754 149 P CB 0.743 32.639 31.700 0.327 0.000 1.298 150 D N -0.313 120.516 120.400 0.715 0.000 1.373 150 D HA -0.154 4.483 4.640 -0.005 0.000 0.334 150 D C -0.030 176.429 176.300 0.265 0.000 1.342 150 D CA 0.719 55.025 54.000 0.510 0.000 1.103 150 D CB -1.721 39.185 40.800 0.178 0.000 2.095 150 D HN 0.391 nan 8.370 nan 0.000 0.673 151 S N -1.072 114.685 115.700 0.095 0.000 3.608 151 S HA -0.200 4.267 4.470 -0.005 0.000 0.382 151 S C -0.180 174.389 174.600 -0.050 0.000 0.945 151 S CA 0.403 58.595 58.200 -0.014 0.000 1.256 151 S CB -1.810 61.348 63.200 -0.071 0.000 0.913 151 S HN 0.569 nan 8.310 nan 0.000 0.518 152 I N 0.933 121.449 120.570 -0.091 0.000 2.530 152 I HA 0.637 4.804 4.170 -0.005 0.000 0.297 152 I C -0.018 175.992 176.117 -0.178 0.000 1.011 152 I CA 0.133 61.339 61.300 -0.157 0.000 1.107 152 I CB 2.165 39.938 38.000 -0.378 0.000 1.285 152 I HN 0.117 nan 8.210 nan 0.000 0.436 153 T N 8.081 122.526 114.554 -0.181 0.000 3.198 153 T HA 0.338 4.685 4.350 -0.005 0.000 0.352 153 T C -0.356 174.208 174.700 -0.226 0.000 1.197 153 T CA -0.376 61.545 62.100 -0.299 0.000 1.427 153 T CB -0.442 68.309 68.868 -0.195 0.000 0.983 153 T HN 0.382 nan 8.240 nan 0.000 0.560 157 W N 3.868 125.245 121.300 0.127 0.000 2.417 157 W HA 0.630 5.287 4.660 -0.005 0.000 0.317 157 W C 0.411 176.982 176.519 0.086 0.000 1.121 157 W CA -0.609 56.796 57.345 0.100 0.000 1.208 157 W CB 0.879 30.386 29.460 0.078 0.000 1.253 157 W HN 0.663 nan 8.180 nan 0.000 0.533 158 K N 1.446 122.025 120.400 0.298 0.000 2.281 158 K HA 0.687 5.004 4.320 -0.005 0.000 0.242 158 K C -1.609 175.196 176.600 0.341 0.000 0.971 158 K CA -0.831 55.600 56.287 0.240 0.000 0.834 158 K CB 2.086 34.676 32.500 0.149 0.000 1.181 158 K HN 0.365 nan 8.250 nan 0.000 0.435 159 Y N 0.450 120.787 120.300 0.062 0.000 2.659 159 Y HA 0.281 4.828 4.550 -0.005 0.000 0.333 159 Y C 1.122 177.022 175.900 0.000 0.000 1.064 159 Y CA -1.660 56.456 58.100 0.027 0.000 1.141 159 Y CB 2.103 40.581 38.460 0.030 0.000 1.316 159 Y HN 0.807 nan 8.280 nan 0.000 0.509 160 K N 0.580 120.915 120.400 -0.109 0.000 2.217 160 K HA -0.058 4.259 4.320 -0.005 0.000 0.202 160 K C 0.015 176.613 176.600 -0.003 0.000 1.051 160 K CA 0.928 57.158 56.287 -0.096 0.000 0.952 160 K CB -0.010 32.374 32.500 -0.192 0.000 0.736 160 K HN 0.736 nan 8.250 nan 0.000 0.453 161 N N -0.472 118.267 118.700 0.065 0.000 3.002 161 N HA 0.043 4.780 4.740 -0.005 0.000 0.331 161 N C -1.172 174.408 175.510 0.117 0.000 1.384 161 N CA -0.738 52.361 53.050 0.082 0.000 0.780 161 N CB -0.146 38.387 38.487 0.077 0.000 1.492 161 N HN -0.198 nan 8.380 nan 0.000 0.608 162 N N 0.060 118.809 118.700 0.082 0.000 2.411 162 N HA 0.011 4.748 4.740 -0.005 0.000 0.265 162 N C -0.379 175.174 175.510 0.072 0.000 1.266 162 N CA 0.016 53.106 53.050 0.066 0.000 0.889 162 N CB 0.026 38.538 38.487 0.042 0.000 1.069 162 N HN 0.558 nan 8.380 nan 0.000 0.476 163 S N 1.057 116.791 115.700 0.057 0.000 2.670 163 S HA 0.048 4.515 4.470 -0.005 0.000 0.328 163 S C 0.486 175.077 174.600 -0.014 0.000 1.179 163 S CA -0.663 57.544 58.200 0.012 0.000 1.194 163 S CB 0.178 63.385 63.200 0.012 0.000 1.359 163 S HN 0.393 nan 8.310 nan 0.000 0.555 164 D N 2.911 123.299 120.400 -0.020 0.000 2.106 164 D HA -0.075 4.562 4.640 -0.005 0.000 0.194 164 D C 1.214 177.488 176.300 -0.043 0.000 0.988 164 D CA 1.227 55.213 54.000 -0.023 0.000 0.845 164 D CB -0.082 40.709 40.800 -0.016 0.000 0.990 164 D HN 0.533 nan 8.370 nan 0.000 0.448 172 R N 1.694 122.114 120.500 -0.134 0.000 2.429 172 R HA 0.522 4.859 4.340 -0.005 0.000 0.302 172 R C 1.070 177.171 176.300 -0.332 0.000 1.268 172 R CA -0.092 55.865 56.100 -0.239 0.000 1.090 172 R CB 0.159 30.357 30.300 -0.171 0.000 1.102 172 R HN 0.734 nan 8.270 nan 0.000 0.522 173 G N 1.469 110.150 108.800 -0.198 0.000 2.539 173 G HA2 0.436 4.393 3.960 -0.005 0.000 0.258 173 G HA3 0.436 4.393 3.960 -0.005 0.000 0.258 173 G C -0.780 173.862 174.900 -0.431 0.000 1.202 173 G CA -0.156 44.998 45.100 0.090 0.000 0.851 173 G HN 0.342 nan 8.290 nan 0.000 0.556 174 F N -0.917 119.191 119.950 0.265 0.000 2.643 174 F HA 0.476 5.000 4.527 -0.005 0.000 0.314 174 F C -2.079 173.825 175.800 0.173 0.000 1.096 174 F CA -1.534 56.561 58.000 0.157 0.000 0.953 174 F CB 1.572 40.632 39.000 0.100 0.000 1.345 174 F HN 0.270 nan 8.300 nan 0.000 0.468 175 P HA 0.324 nan 4.420 nan 0.000 0.272 175 P C -1.061 176.361 177.300 0.202 0.000 1.223 175 P CA -0.384 62.839 63.100 0.205 0.000 0.784 175 P CB 0.704 32.495 31.700 0.151 0.000 0.923 176 S N 0.161 115.950 115.700 0.148 0.000 2.610 176 S HA 0.379 4.846 4.470 -0.005 0.000 0.273 176 S C -0.204 174.425 174.600 0.048 0.000 1.274 176 S CA -0.659 57.621 58.200 0.134 0.000 1.023 176 S CB 1.142 64.405 63.200 0.105 0.000 0.962 176 S HN 0.341 nan 8.310 nan 0.000 0.523 177 V N 3.612 123.564 119.914 0.063 0.000 2.667 177 V HA 0.450 4.567 4.120 -0.005 0.000 0.308 177 V C -0.646 175.538 176.094 0.150 0.000 1.048 177 V CA -1.050 61.295 62.300 0.074 0.000 0.928 177 V CB 1.637 33.498 31.823 0.064 0.000 1.004 177 V HN 0.755 nan 8.190 nan 0.000 0.444 178 L N 7.069 128.391 121.223 0.165 0.000 2.342 178 L HA 0.434 4.771 4.340 -0.005 0.000 0.285 178 L C 0.278 177.219 176.870 0.119 0.000 1.095 178 L CA 0.603 55.586 54.840 0.238 0.000 0.843 178 L CB 0.297 42.470 42.059 0.189 0.000 1.201 178 L HN 0.821 nan 8.230 nan 0.000 0.445 179 R N 2.190 122.738 120.500 0.080 0.000 2.797 179 R HA 0.601 4.938 4.340 -0.005 0.000 0.251 179 R C 0.467 176.749 176.300 -0.030 0.000 1.107 179 R CA -0.218 55.887 56.100 0.007 0.000 1.084 179 R CB 1.205 31.492 30.300 -0.021 0.000 1.205 179 R HN 0.733 nan 8.270 nan 0.000 0.515 184 K N -0.647 119.605 120.400 -0.247 0.000 2.533 184 K HA 0.640 4.957 4.320 -0.005 0.000 0.284 184 K C -1.769 174.607 176.600 -0.375 0.000 1.025 184 K CA -0.893 55.196 56.287 -0.331 0.000 0.900 184 K CB 1.771 34.151 32.500 -0.200 0.000 1.519 184 K HN -0.040 nan 8.250 nan 0.000 0.432 185 Y N -0.061 119.985 120.300 -0.423 0.000 2.587 185 Y HA 0.758 5.305 4.550 -0.005 0.000 0.337 185 Y C -0.419 174.997 175.900 -0.806 0.000 1.065 185 Y CA -1.150 56.592 58.100 -0.597 0.000 1.126 185 Y CB 2.298 40.310 38.460 -0.748 0.000 1.279 185 Y HN 0.697 nan 8.280 nan 0.000 0.489 186 A N 0.737 123.398 122.820 -0.265 0.000 2.520 186 A HA 0.937 5.255 4.320 -0.005 0.000 0.298 186 A C -1.705 175.970 177.584 0.151 0.000 1.051 186 A CA -0.256 51.731 52.037 -0.083 0.000 0.690 186 A CB 1.226 20.220 19.000 -0.011 0.000 1.281 186 A HN 1.160 nan 8.150 nan 0.000 0.402 187 A N 1.356 124.362 122.820 0.310 0.000 2.488 187 A HA 0.791 5.108 4.320 -0.005 0.000 0.295 187 A C -0.218 177.491 177.584 0.208 0.000 1.045 187 A CA -0.201 52.024 52.037 0.314 0.000 0.703 187 A CB 0.941 20.227 19.000 0.476 0.000 1.271 187 A HN 1.046 nan 8.150 nan 0.000 0.400 188 T N 1.377 116.011 114.554 0.133 0.000 2.884 188 T HA 0.810 5.157 4.350 -0.005 0.000 0.277 188 T C 0.131 174.847 174.700 0.026 0.000 0.976 188 T CA -0.076 62.057 62.100 0.055 0.000 0.956 188 T CB 1.267 70.129 68.868 -0.009 0.000 1.113 188 T HN 1.536 nan 8.240 nan 0.000 0.554 189 S N 0.350 116.079 115.700 0.048 0.000 2.652 189 S HA 0.381 4.848 4.470 -0.005 0.000 0.273 189 S C -1.181 173.590 174.600 0.285 0.000 1.172 189 S CA -0.988 57.237 58.200 0.041 0.000 1.009 189 S CB 1.210 64.094 63.200 -0.528 0.000 1.094 189 S HN 0.741 nan 8.310 nan 0.000 0.471 190 Q N 1.624 121.599 119.800 0.292 0.000 2.222 190 Q HA 0.730 5.067 4.340 -0.005 0.000 0.252 190 Q C -1.506 174.371 176.000 -0.204 0.000 0.926 190 Q CA -0.864 55.007 55.803 0.113 0.000 0.899 190 Q CB 1.787 30.661 28.738 0.226 0.000 1.250 190 Q HN 0.720 nan 8.270 nan 0.000 0.441 191 V N 6.433 126.115 119.914 -0.386 0.000 2.398 191 V HA 0.326 4.443 4.120 -0.005 0.000 0.282 191 V C -0.852 175.081 176.094 -0.268 0.000 1.014 191 V CA -0.665 61.327 62.300 -0.514 0.000 0.838 191 V CB 1.341 32.531 31.823 -1.054 0.000 1.018 191 V HN 0.860 nan 8.190 nan 0.000 0.432 192 L N 6.308 127.430 121.223 -0.168 0.000 2.416 192 L HA 0.480 4.817 4.340 -0.005 0.000 0.272 192 L C -0.664 176.144 176.870 -0.105 0.000 1.161 192 L CA -0.080 54.702 54.840 -0.097 0.000 0.845 192 L CB 1.240 43.262 42.059 -0.062 0.000 1.119 192 L HN 0.707 nan 8.230 nan 0.000 0.464 193 L N 8.033 129.218 121.223 -0.064 0.000 2.305 193 L HA 0.566 4.904 4.340 -0.005 0.000 0.284 193 L C -2.253 174.601 176.870 -0.027 0.000 1.013 193 L CA -1.826 52.985 54.840 -0.049 0.000 0.819 193 L CB 1.478 43.529 42.059 -0.014 0.000 1.227 193 L HN 0.420 nan 8.230 nan 0.000 0.417 194 P HA 0.133 nan 4.420 nan 0.000 0.244 194 P C -0.213 177.086 177.300 -0.001 0.000 1.769 194 P CA 0.265 63.355 63.100 -0.017 0.000 1.102 194 P CB -0.096 31.589 31.700 -0.025 0.000 1.937 195 S N 1.902 117.605 115.700 0.005 0.000 3.769 195 S HA -0.226 4.242 4.470 -0.005 0.000 0.656 195 S C -0.026 174.591 174.600 0.027 0.000 1.960 195 S CA 0.049 58.258 58.200 0.015 0.000 2.104 195 S CB -1.160 62.048 63.200 0.012 0.000 0.328 195 S HN 0.543 nan 8.310 nan 0.000 1.640 196 K N 0.948 121.367 120.400 0.031 0.000 2.265 196 K HA 0.197 4.514 4.320 -0.005 0.000 0.242 196 K C -0.890 175.734 176.600 0.040 0.000 1.137 196 K CA -0.385 55.928 56.287 0.042 0.000 1.082 196 K CB -0.416 32.106 32.500 0.038 0.000 1.731 196 K HN 0.471 nan 8.250 nan 0.000 0.392 197 D N 3.512 123.940 120.400 0.046 0.000 2.435 197 D HA -0.008 4.630 4.640 -0.005 0.000 0.230 197 D C 0.466 176.798 176.300 0.054 0.000 1.215 197 D CA 0.007 54.032 54.000 0.042 0.000 0.947 197 D CB 1.040 41.862 40.800 0.037 0.000 1.048 197 D HN 0.280 nan 8.370 nan 0.000 0.512 198 V N 0.597 120.535 119.914 0.039 0.000 1.959 198 V HA 0.053 4.170 4.120 -0.005 0.000 0.242 198 V C 0.812 176.923 176.094 0.028 0.000 1.613 198 V CA -0.397 61.921 62.300 0.031 0.000 1.566 198 V CB -0.699 31.134 31.823 0.016 0.000 1.547 198 V HN 0.256 nan 8.190 nan 0.000 0.503 199 M N 2.727 122.352 119.600 0.042 0.000 3.254 199 M HA 0.180 4.657 4.480 -0.005 0.000 0.257 199 M C 1.021 177.338 176.300 0.029 0.000 1.490 199 M CA 0.770 56.091 55.300 0.036 0.000 1.620 199 M CB -1.012 31.615 32.600 0.045 0.000 1.157 199 M HN 1.027 nan 8.290 nan 0.000 0.541 200 Q N 1.424 121.233 119.800 0.016 0.000 2.540 200 Q HA -0.172 4.165 4.340 -0.005 0.000 0.186 200 Q C 0.573 176.569 176.000 -0.006 0.000 2.876 200 Q CA 1.826 57.633 55.803 0.007 0.000 0.213 200 Q CB -1.390 27.354 28.738 0.010 0.000 0.199 200 Q HN 0.814 nan 8.270 nan 0.000 0.403 201 G N 1.967 110.763 108.800 -0.007 0.000 2.346 201 G HA2 0.343 4.300 3.960 -0.005 0.000 0.275 201 G HA3 0.343 4.300 3.960 -0.005 0.000 0.275 201 G C 0.007 174.859 174.900 -0.080 0.000 1.190 201 G CA 0.489 45.560 45.100 -0.048 0.000 1.015 201 G HN 0.520 nan 8.290 nan 0.000 0.441 202 T N 1.212 115.715 114.554 -0.085 0.000 2.743 202 T HA 0.119 4.467 4.350 -0.005 0.000 0.290 202 T C 0.717 175.328 174.700 -0.149 0.000 0.908 202 T CA -0.982 61.069 62.100 -0.083 0.000 1.092 202 T CB 0.431 69.268 68.868 -0.051 0.000 0.882 202 T HN 0.581 nan 8.240 nan 0.000 0.531 203 N N 3.995 122.600 118.700 -0.158 0.000 2.744 203 N HA -0.024 4.713 4.740 -0.005 0.000 0.290 203 N C 0.564 176.008 175.510 -0.111 0.000 1.206 203 N CA -0.389 52.528 53.050 -0.222 0.000 1.119 203 N CB 0.642 39.050 38.487 -0.132 0.000 1.449 203 N HN 0.571 nan 8.380 nan 0.000 0.514 204 E N 0.847 120.975 120.200 -0.121 0.000 2.150 204 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 204 E C -0.028 176.631 176.600 0.098 0.000 0.985 204 E CA 1.330 57.729 56.400 -0.001 0.000 0.814 204 E CB -0.298 29.429 29.700 0.045 0.000 0.752 204 E HN 0.973 nan 8.360 nan 0.000 0.466 205 H N -3.906 115.152 119.070 -0.019 0.000 3.139 205 H HA 0.401 4.954 4.556 -0.005 0.000 0.325 205 H C -0.940 174.414 175.328 0.043 0.000 1.146 205 H CA -0.775 55.287 56.048 0.023 0.000 1.351 205 H CB 0.144 29.917 29.762 0.018 0.000 2.005 205 H HN -0.246 nan 8.280 nan 0.000 0.517 206 V N 2.344 122.355 119.914 0.162 0.000 2.953 206 V HA 0.470 4.587 4.120 -0.005 0.000 0.304 206 V C 0.155 176.391 176.094 0.236 0.000 1.073 206 V CA -0.650 61.786 62.300 0.227 0.000 1.064 206 V CB 1.418 33.492 31.823 0.419 0.000 1.047 206 V HN 0.672 nan 8.190 nan 0.000 0.478 207 V N 1.444 121.482 119.914 0.207 0.000 2.680 207 V HA 0.516 4.633 4.120 -0.005 0.000 0.309 207 V C -0.414 175.646 176.094 -0.055 0.000 1.052 207 V CA -0.533 61.829 62.300 0.103 0.000 0.908 207 V CB 1.808 33.693 31.823 0.103 0.000 1.001 207 V HN 1.061 nan 8.190 nan 0.000 0.431 208 c N 5.057 123.509 118.600 -0.247 0.000 2.482 208 c HA 0.798 5.365 4.570 -0.005 0.000 0.317 208 c C -0.383 173.547 174.090 -0.267 0.000 1.197 208 c CA -0.525 55.482 56.329 -0.536 0.000 1.432 208 c CB 0.764 42.725 42.510 -0.914 0.000 2.062 208 c HN 1.090 nan 8.230 nan 0.000 0.471 212 Q N 4.298 124.110 119.800 0.020 0.000 2.390 212 Q HA 0.554 4.891 4.340 -0.005 0.000 0.249 212 Q C -0.731 175.282 176.000 0.023 0.000 0.996 212 Q CA -0.263 55.544 55.803 0.007 0.000 0.899 212 Q CB 1.082 29.806 28.738 -0.024 0.000 1.216 212 Q HN 0.858 nan 8.270 nan 0.000 0.465 213 H N 3.809 122.836 119.070 -0.071 0.000 2.856 213 H HA 0.311 4.864 4.556 -0.005 0.000 0.355 213 H C -2.681 172.626 175.328 -0.036 0.000 1.079 213 H CA -2.046 53.955 56.048 -0.079 0.000 1.240 213 H CB 2.223 31.923 29.762 -0.103 0.000 1.701 213 H HN 0.409 nan 8.280 nan 0.000 0.527 214 P HA 0.007 nan 4.420 nan 0.000 0.266 214 P C -0.478 176.713 177.300 -0.183 0.000 1.215 214 P CA 0.252 63.184 63.100 -0.279 0.000 0.763 214 P CB 0.209 31.738 31.700 -0.284 0.000 0.806 215 N N 3.173 121.867 118.700 -0.010 0.000 2.371 215 N HA -0.046 4.691 4.740 -0.005 0.000 0.286 215 N C -0.065 175.564 175.510 0.198 0.000 1.438 215 N CA 1.376 54.469 53.050 0.072 0.000 0.640 215 N CB -1.378 37.146 38.487 0.061 0.000 0.914 215 N HN 0.967 nan 8.380 nan 0.000 0.495 216 G N 2.233 111.115 108.800 0.136 0.000 2.740 216 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.267 216 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.267 216 G C -0.869 174.092 174.900 0.102 0.000 0.971 216 G CA -0.239 44.935 45.100 0.123 0.000 1.288 216 G HN 0.871 nan 8.290 nan 0.000 0.615 217 N N 0.804 119.536 118.700 0.053 0.000 2.421 217 N HA 0.665 5.402 4.740 -0.005 0.000 0.285 217 N C -0.269 175.242 175.510 0.003 0.000 1.027 217 N CA -0.387 52.681 53.050 0.031 0.000 0.918 217 N CB 0.882 39.382 38.487 0.021 0.000 1.152 217 N HN 0.240 nan 8.380 nan 0.000 0.485 221 K N 2.656 122.993 120.400 -0.105 0.000 2.208 221 K HA 0.386 4.703 4.320 -0.005 0.000 0.247 221 K C -0.811 175.743 176.600 -0.077 0.000 0.953 221 K CA -0.464 55.762 56.287 -0.103 0.000 0.837 221 K CB 1.168 33.589 32.500 -0.132 0.000 1.131 221 K HN 0.411 nan 8.250 nan 0.000 0.431 222 D N 2.364 122.730 120.400 -0.056 0.000 2.423 222 D HA 0.318 4.955 4.640 -0.005 0.000 0.255 222 D C 0.096 176.399 176.300 0.006 0.000 1.174 222 D CA -0.356 53.633 54.000 -0.019 0.000 1.008 222 D CB 0.841 41.547 40.800 -0.158 0.000 1.101 222 D HN 0.488 nan 8.370 nan 0.000 0.516 223 L N 0.000 121.303 121.223 0.134 0.000 2.949 223 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 223 L CA 0.000 54.915 54.840 0.125 0.000 0.813 223 L CB 0.000 42.113 42.059 0.090 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502