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 3ew1_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDASNFKDFS SIASASSSWQ NQSGSTMIIQ VDSFGNVSGQ YVNRAQGTGc DATA SEQUENCE QNSPYPLTGR VNGTFIAFSV GWNNSTENcN SATGWTGYAQ VNGNNTEIVT DATA SEQUENCE SWNLAYEGGS GPAIEQGQDT FQYVPTTENK SLLK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.761 175.800 -0.064 0.000 0.967 1 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 1 F CB 0.000 38.961 39.000 -0.066 0.000 1.145 2 D N 5.129 125.410 120.400 -0.197 0.000 2.422 2 D HA 0.488 5.120 4.640 -0.013 0.000 0.227 2 D C 1.054 177.016 176.300 -0.563 0.000 1.190 2 D CA 0.656 54.468 54.000 -0.312 0.000 0.905 2 D CB 1.500 42.242 40.800 -0.097 0.000 1.034 2 D HN 0.687 nan 8.370 nan 0.000 0.507 3 A N 2.918 125.174 122.820 -0.940 0.000 2.178 3 A HA -0.121 4.191 4.320 -0.013 0.000 0.218 3 A C 1.972 179.409 177.584 -0.245 0.000 1.157 3 A CA 1.371 52.907 52.037 -0.835 0.000 0.689 3 A CB -0.328 18.191 19.000 -0.802 0.000 0.787 3 A HN 0.550 nan 8.150 nan 0.000 0.465 4 S N -1.231 114.369 115.700 -0.168 0.000 2.562 4 S HA 0.081 4.543 4.470 -0.013 0.000 0.221 4 S C 0.788 175.388 174.600 0.001 0.000 0.975 4 S CA 0.497 58.663 58.200 -0.056 0.000 0.918 4 S CB -0.122 63.046 63.200 -0.052 0.000 0.772 4 S HN 0.497 nan 8.310 nan 0.000 0.531 5 N N 0.302 119.016 118.700 0.023 0.000 2.307 5 N HA 0.238 4.970 4.740 -0.013 0.000 0.248 5 N C -0.914 174.674 175.510 0.130 0.000 1.322 5 N CA -0.337 52.748 53.050 0.058 0.000 0.861 5 N CB 0.458 38.955 38.487 0.016 0.000 1.303 5 N HN 0.445 nan 8.380 nan 0.000 0.498 6 F N 2.503 122.490 119.950 0.061 0.000 2.604 6 F HA -0.089 4.430 4.527 -0.013 0.000 0.393 6 F C 1.344 177.147 175.800 0.006 0.000 1.043 6 F CA 0.694 58.763 58.000 0.116 0.000 1.227 6 F CB 0.908 40.001 39.000 0.155 0.000 1.016 6 F HN -0.196 nan 8.300 nan 0.000 0.556 7 K N 3.657 123.722 120.400 -0.560 0.000 2.161 7 K HA 0.172 4.484 4.320 -0.013 0.000 0.205 7 K C -0.234 175.971 176.600 -0.659 0.000 1.035 7 K CA 1.053 57.086 56.287 -0.422 0.000 0.970 7 K CB -0.313 32.020 32.500 -0.278 0.000 0.866 7 K HN 0.841 nan 8.250 nan 0.000 0.461 8 D N -2.823 116.927 120.400 -1.083 0.000 2.768 8 D HA 0.166 4.798 4.640 -0.013 0.000 0.327 8 D C 0.446 176.143 176.300 -1.004 0.000 1.302 8 D CA -0.712 52.759 54.000 -0.881 0.000 0.897 8 D CB -0.367 40.258 40.800 -0.292 0.000 1.420 8 D HN -0.150 nan 8.370 nan 0.000 0.494 9 F N 0.235 120.079 119.950 -0.176 0.000 2.373 9 F HA -0.100 4.418 4.527 -0.015 0.000 0.300 9 F C 2.451 178.163 175.800 -0.148 0.000 1.080 9 F CA 1.469 59.458 58.000 -0.019 0.000 1.417 9 F CB -0.071 38.965 39.000 0.061 0.000 1.070 9 F HN 0.401 nan 8.300 nan 0.000 0.546 10 S N -1.749 113.907 115.700 -0.072 0.000 2.515 10 S HA -0.120 4.342 4.470 -0.013 0.000 0.231 10 S C 1.964 176.461 174.600 -0.173 0.000 0.987 10 S CA 0.967 59.105 58.200 -0.102 0.000 0.936 10 S CB -0.518 62.626 63.200 -0.093 0.000 0.766 10 S HN 0.224 nan 8.310 nan 0.000 0.528 11 S N 2.168 117.677 115.700 -0.319 0.000 2.399 11 S HA 0.060 4.522 4.470 -0.013 0.000 0.231 11 S C 1.666 176.075 174.600 -0.319 0.000 1.022 11 S CA 1.395 59.421 58.200 -0.291 0.000 0.983 11 S CB -0.506 62.450 63.200 -0.407 0.000 0.803 11 S HN 0.898 nan 8.310 nan 0.000 0.480 12 I N -1.716 118.644 120.570 -0.351 0.000 4.154 12 I HA 0.523 4.685 4.170 -0.013 0.000 0.334 12 I C 0.435 176.506 176.117 -0.075 0.000 1.371 12 I CA -0.630 60.459 61.300 -0.352 0.000 1.110 12 I CB 0.080 37.843 38.000 -0.395 0.000 1.085 12 I HN 0.028 nan 8.210 nan 0.000 0.398 13 A N 0.758 123.551 122.820 -0.045 0.000 2.445 13 A HA 0.492 4.804 4.320 -0.013 0.000 0.242 13 A C 1.308 178.869 177.584 -0.038 0.000 1.075 13 A CA 0.789 52.810 52.037 -0.027 0.000 0.777 13 A CB 0.149 19.122 19.000 -0.044 0.000 1.013 13 A HN 0.649 nan 8.150 nan 0.000 0.493 14 S N -1.635 114.046 115.700 -0.032 0.000 2.427 14 S HA -0.159 4.303 4.470 -0.013 0.000 0.253 14 S C 0.387 174.985 174.600 -0.003 0.000 1.246 14 S CA 1.403 59.586 58.200 -0.028 0.000 1.421 14 S CB -2.100 61.073 63.200 -0.045 0.000 1.769 14 S HN 2.383 nan 8.310 nan 0.000 0.620 15 A N 0.777 123.603 122.820 0.011 0.000 2.479 15 A HA 0.832 5.144 4.320 -0.013 0.000 0.296 15 A C 0.093 177.708 177.584 0.052 0.000 1.121 15 A CA -0.183 51.873 52.037 0.033 0.000 0.743 15 A CB 1.301 20.329 19.000 0.047 0.000 1.323 15 A HN 0.373 nan 8.150 nan 0.000 0.415 16 S N 0.714 116.450 115.700 0.059 0.000 2.572 16 S HA 0.509 4.971 4.470 -0.013 0.000 0.279 16 S C 0.405 175.082 174.600 0.128 0.000 1.341 16 S CA 0.284 58.530 58.200 0.077 0.000 1.043 16 S CB 0.382 63.611 63.200 0.050 0.000 0.887 16 S HN 1.289 nan 8.310 nan 0.000 0.516 17 S N 1.131 116.944 115.700 0.188 0.000 2.549 17 S HA 0.706 5.168 4.470 -0.013 0.000 0.280 17 S C -0.823 173.840 174.600 0.105 0.000 1.109 17 S CA -0.863 57.476 58.200 0.231 0.000 0.905 17 S CB 1.677 65.127 63.200 0.416 0.000 1.081 17 S HN 0.434 nan 8.310 nan 0.000 0.477 18 S N 0.992 116.542 115.700 -0.251 0.000 2.549 18 S HA 0.788 5.250 4.470 -0.013 0.000 0.297 18 S C -1.486 172.703 174.600 -0.684 0.000 1.115 18 S CA -0.621 57.404 58.200 -0.292 0.000 1.059 18 S CB 0.374 63.424 63.200 -0.250 0.000 1.046 18 S HN 0.737 nan 8.310 nan 0.000 0.506 19 W N 0.881 122.151 121.300 -0.049 0.000 3.167 19 W HA 0.584 5.238 4.660 -0.009 0.000 0.324 19 W C -0.517 176.047 176.519 0.075 0.000 1.230 19 W CA -0.620 56.747 57.345 0.038 0.000 1.184 19 W CB 1.349 30.819 29.460 0.018 0.000 1.414 19 W HN 0.493 nan 8.180 nan 0.000 0.551 20 Q N 2.820 122.829 119.800 0.348 0.000 2.271 20 Q HA 0.288 4.620 4.340 -0.013 0.000 0.268 20 Q C -0.530 175.572 176.000 0.171 0.000 1.021 20 Q CA -0.646 55.282 55.803 0.209 0.000 0.802 20 Q CB 1.665 30.441 28.738 0.062 0.000 1.282 20 Q HN 0.585 nan 8.270 nan 0.000 0.431 21 N N 1.796 120.505 118.700 0.015 0.000 2.476 21 N HA -0.002 4.730 4.740 -0.013 0.000 0.287 21 N C 0.769 176.223 175.510 -0.094 0.000 1.262 21 N CA -0.168 52.736 53.050 -0.243 0.000 0.980 21 N CB 0.411 38.435 38.487 -0.772 0.000 1.163 21 N HN 0.668 nan 8.380 nan 0.000 0.592 22 Q N -0.941 118.804 119.800 -0.092 0.000 2.364 22 Q HA 0.028 4.360 4.340 -0.013 0.000 0.207 22 Q C 0.196 176.193 176.000 -0.005 0.000 0.970 22 Q CA 1.363 57.151 55.803 -0.026 0.000 0.888 22 Q CB -0.569 28.165 28.738 -0.008 0.000 0.951 22 Q HN 0.574 nan 8.270 nan 0.000 0.469 23 S N -0.508 115.190 115.700 -0.003 0.000 2.556 23 S HA 0.390 4.852 4.470 -0.013 0.000 0.216 23 S C 1.125 175.735 174.600 0.017 0.000 0.970 23 S CA 0.405 58.616 58.200 0.018 0.000 0.912 23 S CB 0.611 63.835 63.200 0.041 0.000 0.790 23 S HN 0.739 nan 8.310 nan 0.000 0.504 24 G N 1.340 110.146 108.800 0.009 0.000 2.213 24 G HA2 -0.233 3.720 3.960 -0.013 0.000 0.226 24 G HA3 -0.233 3.720 3.960 -0.013 0.000 0.226 24 G C 0.219 175.128 174.900 0.016 0.000 0.992 24 G CA 0.027 45.134 45.100 0.011 0.000 0.632 24 G HN 0.472 nan 8.290 nan 0.000 0.511 25 S N 1.259 116.978 115.700 0.032 0.000 2.572 25 S HA 0.567 5.029 4.470 -0.013 0.000 0.279 25 S C 0.591 175.164 174.600 -0.044 0.000 1.341 25 S CA 0.741 58.945 58.200 0.008 0.000 1.043 25 S CB 1.322 64.597 63.200 0.125 0.000 0.887 25 S HN 1.286 nan 8.310 nan 0.000 0.516 26 T N -0.046 114.405 114.554 -0.172 0.000 2.916 26 T HA 0.787 5.129 4.350 -0.013 0.000 0.292 26 T C -0.552 173.952 174.700 -0.326 0.000 1.055 26 T CA -1.106 60.920 62.100 -0.122 0.000 1.009 26 T CB 1.329 70.163 68.868 -0.057 0.000 1.118 26 T HN 0.700 nan 8.240 nan 0.000 0.497 27 M N 0.912 120.420 119.600 -0.153 0.000 2.531 27 M HA 0.722 5.194 4.480 -0.013 0.000 0.286 27 M C -1.984 174.313 176.300 -0.006 0.000 1.232 27 M CA -1.105 54.088 55.300 -0.178 0.000 0.877 27 M CB 2.095 34.495 32.600 -0.334 0.000 1.726 27 M HN 0.543 nan 8.290 nan 0.000 0.463 28 I N 4.148 124.709 120.570 -0.016 0.000 2.436 28 I HA 0.602 4.764 4.170 -0.013 0.000 0.289 28 I C -0.638 175.485 176.117 0.009 0.000 1.010 28 I CA -0.913 60.411 61.300 0.039 0.000 1.098 28 I CB 1.918 39.923 38.000 0.009 0.000 1.266 28 I HN 0.798 nan 8.210 nan 0.000 0.434 29 I N 2.704 123.313 120.570 0.065 0.000 2.892 29 I HA 0.657 4.819 4.170 -0.013 0.000 0.306 29 I C -1.370 174.758 176.117 0.018 0.000 1.078 29 I CA -0.910 60.372 61.300 -0.029 0.000 1.032 29 I CB 2.223 40.110 38.000 -0.190 0.000 1.229 29 I HN 0.438 nan 8.210 nan 0.000 0.435 30 Q N 3.356 123.139 119.800 -0.029 0.000 2.325 30 Q HA 0.608 4.940 4.340 -0.013 0.000 0.270 30 Q C -1.276 174.702 176.000 -0.037 0.000 1.020 30 Q CA -0.559 55.239 55.803 -0.009 0.000 0.785 30 Q CB 2.663 31.397 28.738 -0.007 0.000 1.259 30 Q HN 0.581 nan 8.270 nan 0.000 0.452 31 V N 3.173 123.074 119.914 -0.022 0.000 2.384 31 V HA 0.357 4.470 4.120 -0.013 0.000 0.287 31 V C -0.293 175.783 176.094 -0.029 0.000 1.020 31 V CA -0.875 61.399 62.300 -0.042 0.000 0.850 31 V CB 1.296 33.100 31.823 -0.032 0.000 0.987 31 V HN 0.825 nan 8.190 nan 0.000 0.436 32 D N 3.370 123.753 120.400 -0.028 0.000 2.466 32 D HA 0.189 4.821 4.640 -0.013 0.000 0.262 32 D C 1.209 177.426 176.300 -0.138 0.000 1.177 32 D CA -0.132 53.836 54.000 -0.054 0.000 1.035 32 D CB 1.124 41.936 40.800 0.020 0.000 1.105 32 D HN 0.416 nan 8.370 nan 0.000 0.551 33 S N -1.474 114.025 115.700 -0.335 0.000 2.607 33 S HA 0.025 4.487 4.470 -0.013 0.000 0.224 33 S C 1.041 175.323 174.600 -0.529 0.000 0.969 33 S CA -0.156 57.772 58.200 -0.454 0.000 0.927 33 S CB -0.834 62.040 63.200 -0.543 0.000 0.772 33 S HN 0.460 nan 8.310 nan 0.000 0.533 34 F N 1.502 121.452 119.950 0.000 0.000 2.727 34 F HA 0.457 4.976 4.527 -0.013 0.000 0.302 34 F C 1.851 177.652 175.800 0.000 0.000 1.097 34 F CA -0.032 57.968 58.000 0.001 0.000 1.330 34 F CB 0.196 39.195 39.000 -0.001 0.000 1.084 34 F HN 0.370 nan 8.300 nan 0.000 0.578 35 G N 0.914 109.768 108.800 0.091 0.000 2.157 35 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.239 35 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.239 35 G C -0.155 174.764 174.900 0.032 0.000 0.982 35 G CA -0.302 44.829 45.100 0.052 0.000 0.650 35 G HN 0.391 nan 8.290 nan 0.000 0.527 36 N N -0.165 118.570 118.700 0.058 0.000 2.472 36 N HA 0.529 5.261 4.740 -0.013 0.000 0.277 36 N C 0.019 175.516 175.510 -0.022 0.000 1.081 36 N CA -0.128 52.940 53.050 0.030 0.000 0.973 36 N CB 1.302 39.830 38.487 0.069 0.000 1.105 36 N HN 0.153 nan 8.380 nan 0.000 0.470 37 V N 2.013 121.894 119.914 -0.054 0.000 2.459 37 V HA 0.542 4.654 4.120 -0.013 0.000 0.295 37 V C -0.228 175.822 176.094 -0.074 0.000 1.029 37 V CA -0.574 61.664 62.300 -0.104 0.000 0.874 37 V CB 1.346 33.057 31.823 -0.187 0.000 0.985 37 V HN 0.678 nan 8.190 nan 0.000 0.438 38 S N 1.980 117.636 115.700 -0.074 0.000 2.599 38 S HA 1.000 5.462 4.470 -0.013 0.000 0.294 38 S C 0.154 174.708 174.600 -0.077 0.000 1.094 38 S CA -0.130 58.036 58.200 -0.056 0.000 0.931 38 S CB 2.171 65.356 63.200 -0.026 0.000 1.093 38 S HN 1.327 nan 8.310 nan 0.000 0.488 39 G N 0.745 109.507 108.800 -0.063 0.000 2.321 39 G HA2 0.497 4.449 3.960 -0.013 0.000 0.296 39 G HA3 0.497 4.449 3.960 -0.013 0.000 0.296 39 G C -2.615 172.267 174.900 -0.031 0.000 1.287 39 G CA -0.621 44.441 45.100 -0.064 0.000 0.846 39 G HN 0.450 nan 8.290 nan 0.000 0.508 40 Q N -0.817 118.974 119.800 -0.015 0.000 2.359 40 Q HA 0.492 4.824 4.340 -0.013 0.000 0.274 40 Q C -2.006 174.042 176.000 0.081 0.000 1.074 40 Q CA -0.679 55.148 55.803 0.041 0.000 0.810 40 Q CB 3.040 31.795 28.738 0.028 0.000 1.342 40 Q HN 0.612 nan 8.270 nan 0.000 0.427 41 Y N 0.769 121.092 120.300 0.037 0.000 2.364 41 Y HA 0.511 5.056 4.550 -0.008 0.000 0.340 41 Y C -1.016 175.026 175.900 0.236 0.000 0.975 41 Y CA -0.711 57.443 58.100 0.089 0.000 1.089 41 Y CB 1.444 39.940 38.460 0.060 0.000 1.192 41 Y HN 0.340 nan 8.280 nan 0.000 0.454 42 V N 6.155 126.073 119.914 0.008 0.000 2.378 42 V HA 0.236 4.348 4.120 -0.013 0.000 0.288 42 V C -0.564 175.639 176.094 0.183 0.000 1.016 42 V CA -1.011 61.412 62.300 0.204 0.000 0.840 42 V CB 1.257 33.130 31.823 0.083 0.000 0.994 42 V HN 0.776 nan 8.190 nan 0.000 0.431 43 N N 4.431 123.408 118.700 0.461 0.000 2.488 43 N HA 0.338 5.070 4.740 -0.013 0.000 0.274 43 N C 0.397 176.005 175.510 0.162 0.000 1.111 43 N CA -0.125 53.159 53.050 0.390 0.000 0.974 43 N CB 0.749 39.389 38.487 0.256 0.000 1.089 43 N HN 0.570 nan 8.380 nan 0.000 0.465 44 R N 1.905 122.468 120.500 0.105 0.000 2.616 44 R HA 0.324 4.656 4.340 -0.013 0.000 0.427 44 R C -0.494 175.817 176.300 0.019 0.000 1.030 44 R CA -0.522 55.607 56.100 0.047 0.000 1.133 44 R CB 0.638 30.962 30.300 0.039 0.000 1.444 44 R HN 0.505 nan 8.270 nan 0.000 0.578 45 A N 2.298 125.121 122.820 0.004 0.000 2.492 45 A HA 0.069 4.381 4.320 -0.013 0.000 0.254 45 A C 0.540 178.096 177.584 -0.048 0.000 1.091 45 A CA -0.223 51.801 52.037 -0.022 0.000 0.768 45 A CB 0.137 19.104 19.000 -0.055 0.000 1.028 45 A HN 0.375 nan 8.150 nan 0.000 0.498 46 Q N 2.090 121.873 119.800 -0.028 0.000 2.315 46 Q HA 0.391 4.723 4.340 -0.013 0.000 0.289 46 Q C 0.870 176.838 176.000 -0.052 0.000 1.044 46 Q CA 0.267 56.051 55.803 -0.031 0.000 0.920 46 Q CB 0.237 28.966 28.738 -0.016 0.000 1.214 46 Q HN 1.930 nan 8.270 nan 0.000 0.392 47 G N 1.758 110.524 108.800 -0.056 0.000 2.199 47 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.254 47 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.254 47 G C 0.192 175.028 174.900 -0.108 0.000 0.982 47 G CA 0.278 45.337 45.100 -0.069 0.000 0.632 47 G HN 1.174 nan 8.290 nan 0.000 0.529 48 T N -1.045 113.427 114.554 -0.136 0.000 2.945 48 T HA 0.747 5.089 4.350 -0.013 0.000 0.286 48 T C 1.002 175.595 174.700 -0.179 0.000 1.025 48 T CA 0.356 62.331 62.100 -0.209 0.000 1.039 48 T CB 2.132 70.812 68.868 -0.313 0.000 1.068 48 T HN 1.356 nan 8.240 nan 0.000 0.497 49 G N -0.913 107.762 108.800 -0.207 0.000 2.588 49 G HA2 0.390 4.342 3.960 -0.013 0.000 0.278 49 G HA3 0.390 4.342 3.960 -0.013 0.000 0.278 49 G C 0.233 175.026 174.900 -0.178 0.000 1.307 49 G CA -0.426 44.586 45.100 -0.147 0.000 1.016 49 G HN 1.440 nan 8.290 nan 0.000 0.503 50 c N -0.703 117.868 118.600 -0.049 0.000 4.167 50 c HA -0.113 4.449 4.570 -0.013 0.000 0.302 50 c C 0.742 174.885 174.090 0.088 0.000 1.384 50 c CA 0.359 56.721 56.329 0.055 0.000 2.041 50 c CB -2.789 39.644 42.510 -0.128 0.000 1.303 50 c HN 0.733 nan 8.230 nan 0.000 0.718 51 Q N 0.078 119.934 119.800 0.093 0.000 2.226 51 Q HA 0.405 4.737 4.340 -0.013 0.000 0.256 51 Q C 0.842 176.940 176.000 0.164 0.000 0.962 51 Q CA -0.635 55.236 55.803 0.114 0.000 0.887 51 Q CB 0.679 29.443 28.738 0.044 0.000 1.282 51 Q HN 0.512 nan 8.270 nan 0.000 0.449 52 N N 0.276 119.074 118.700 0.164 0.000 2.741 52 N HA -0.155 4.578 4.740 -0.013 0.000 0.250 52 N C -1.192 174.398 175.510 0.134 0.000 1.115 52 N CA 1.412 54.536 53.050 0.125 0.000 0.724 52 N CB -1.162 37.371 38.487 0.076 0.000 1.090 52 N HN 0.693 nan 8.380 nan 0.000 0.558 53 S N -1.330 114.498 115.700 0.213 0.000 2.546 53 S HA 0.733 5.195 4.470 -0.013 0.000 0.274 53 S C -3.126 171.565 174.600 0.152 0.000 1.121 53 S CA -1.219 57.058 58.200 0.129 0.000 0.887 53 S CB 3.769 67.000 63.200 0.053 0.000 1.094 53 S HN -0.066 nan 8.310 nan 0.000 0.474 54 P HA 0.360 nan 4.420 nan 0.000 0.280 54 P C -1.613 175.623 177.300 -0.106 0.000 1.244 54 P CA -0.227 62.908 63.100 0.060 0.000 0.784 54 P CB 0.129 31.839 31.700 0.017 0.000 0.913 55 Y N 3.206 123.581 120.300 0.126 0.000 2.393 55 Y HA 0.394 4.935 4.550 -0.014 0.000 0.341 55 Y C -1.913 173.984 175.900 -0.004 0.000 0.988 55 Y CA -2.595 55.533 58.100 0.047 0.000 1.078 55 Y CB 1.328 39.770 38.460 -0.030 0.000 1.203 55 Y HN 0.289 nan 8.280 nan 0.000 0.453 56 P HA 0.103 nan 4.420 nan 0.000 0.269 56 P C -0.974 176.331 177.300 0.008 0.000 1.209 56 P CA -0.017 63.096 63.100 0.023 0.000 0.776 56 P CB 0.738 32.439 31.700 0.000 0.000 0.876 57 L N 2.634 123.856 121.223 -0.001 0.000 2.381 57 L HA 0.800 5.132 4.340 -0.013 0.000 0.268 57 L C -0.820 176.041 176.870 -0.015 0.000 0.997 57 L CA -0.210 54.625 54.840 -0.009 0.000 0.818 57 L CB 2.073 44.104 42.059 -0.047 0.000 1.310 57 L HN 0.489 nan 8.230 nan 0.000 0.416 58 T N 0.801 115.365 114.554 0.017 0.000 2.956 58 T HA 0.901 5.243 4.350 -0.013 0.000 0.312 58 T C -0.484 174.248 174.700 0.054 0.000 1.151 58 T CA -0.143 61.964 62.100 0.011 0.000 1.024 58 T CB 1.812 70.685 68.868 0.008 0.000 1.140 58 T HN 0.981 nan 8.240 nan 0.000 0.473 59 G N 1.210 110.025 108.800 0.025 0.000 2.634 59 G HA2 0.718 4.670 3.960 -0.013 0.000 0.309 59 G HA3 0.718 4.670 3.960 -0.013 0.000 0.309 59 G C -1.919 172.982 174.900 0.002 0.000 1.299 59 G CA -1.018 44.113 45.100 0.051 0.000 0.798 59 G HN 0.720 nan 8.290 nan 0.000 0.490 60 R N -0.670 119.830 120.500 -0.000 0.000 2.698 60 R HA 0.661 4.993 4.340 -0.013 0.000 0.275 60 R C -0.844 175.430 176.300 -0.044 0.000 1.001 60 R CA -0.581 55.513 56.100 -0.011 0.000 0.896 60 R CB 1.548 31.862 30.300 0.024 0.000 1.218 60 R HN 1.106 nan 8.270 nan 0.000 0.462 61 V N -0.344 119.537 119.914 -0.056 0.000 2.769 61 V HA 0.712 4.824 4.120 -0.013 0.000 0.312 61 V C -0.557 175.588 176.094 0.085 0.000 1.061 61 V CA -0.879 61.391 62.300 -0.051 0.000 0.931 61 V CB 2.259 33.948 31.823 -0.223 0.000 1.010 61 V HN 0.746 nan 8.190 nan 0.000 0.433 62 N N 2.055 120.870 118.700 0.191 0.000 2.533 62 N HA 0.606 5.338 4.740 -0.013 0.000 0.289 62 N C 0.381 176.078 175.510 0.312 0.000 1.103 62 N CA 0.858 54.036 53.050 0.214 0.000 0.877 62 N CB 1.679 40.278 38.487 0.188 0.000 1.419 62 N HN 1.584 nan 8.380 nan 0.000 0.517 63 G N 2.787 111.727 108.800 0.233 0.000 2.634 63 G HA2 -0.407 3.545 3.960 -0.013 0.000 0.318 63 G HA3 -0.407 3.545 3.960 -0.013 0.000 0.318 63 G C 0.829 175.863 174.900 0.224 0.000 1.207 63 G CA 1.343 46.556 45.100 0.188 0.000 0.987 63 G HN 1.135 nan 8.290 nan 0.000 0.547 64 T N -1.429 113.164 114.554 0.066 0.000 3.107 64 T HA 0.560 4.902 4.350 -0.013 0.000 0.249 64 T C 0.664 175.363 174.700 -0.002 0.000 1.096 64 T CA 0.480 62.553 62.100 -0.043 0.000 1.012 64 T CB -0.095 68.623 68.868 -0.251 0.000 0.977 64 T HN 0.385 nan 8.240 nan 0.000 0.527 65 F N 1.038 121.230 119.950 0.404 0.000 2.397 65 F HA 0.714 5.233 4.527 -0.013 0.000 0.331 65 F C 0.069 176.033 175.800 0.274 0.000 1.090 65 F CA -1.578 56.628 58.000 0.344 0.000 1.065 65 F CB 1.308 40.436 39.000 0.213 0.000 1.184 65 F HN 0.032 nan 8.300 nan 0.000 0.499 66 I N 1.522 122.326 120.570 0.390 0.000 2.827 66 I HA 0.782 4.944 4.170 -0.013 0.000 0.298 66 I C -1.672 174.556 176.117 0.185 0.000 1.235 66 I CA -0.623 60.760 61.300 0.138 0.000 1.021 66 I CB 1.834 39.770 38.000 -0.106 0.000 1.259 66 I HN 0.668 nan 8.210 nan 0.000 0.427 67 A N 6.187 129.086 122.820 0.131 0.000 2.422 67 A HA 0.864 5.176 4.320 -0.013 0.000 0.302 67 A C -1.434 176.253 177.584 0.170 0.000 1.041 67 A CA -0.390 51.716 52.037 0.114 0.000 0.708 67 A CB 1.148 20.196 19.000 0.081 0.000 1.257 67 A HN 0.715 nan 8.150 nan 0.000 0.414 68 F N -0.458 119.528 119.950 0.061 0.000 2.662 68 F HA 0.900 5.420 4.527 -0.012 0.000 0.312 68 F C -0.395 175.506 175.800 0.167 0.000 1.113 68 F CA -0.866 57.144 58.000 0.017 0.000 0.951 68 F CB 1.529 40.439 39.000 -0.150 0.000 1.344 68 F HN 0.373 nan 8.300 nan 0.000 0.462 69 S N 0.834 116.713 115.700 0.299 0.000 2.540 69 S HA 0.796 5.258 4.470 -0.013 0.000 0.275 69 S C -1.566 173.113 174.600 0.132 0.000 1.123 69 S CA -0.741 57.563 58.200 0.174 0.000 0.907 69 S CB 2.088 65.327 63.200 0.065 0.000 1.081 69 S HN 0.651 nan 8.310 nan 0.000 0.476 70 V N 1.607 121.525 119.914 0.006 0.000 2.686 70 V HA 0.750 4.862 4.120 -0.013 0.000 0.306 70 V C 0.376 176.150 176.094 -0.532 0.000 1.065 70 V CA -0.600 61.513 62.300 -0.311 0.000 0.894 70 V CB 2.032 33.501 31.823 -0.589 0.000 1.004 70 V HN 0.995 nan 8.190 nan 0.000 0.424 71 G N 2.017 110.574 108.800 -0.405 0.000 2.367 71 G HA2 0.476 4.428 3.960 -0.013 0.000 0.314 71 G HA3 0.476 4.428 3.960 -0.013 0.000 0.314 71 G C -0.745 173.953 174.900 -0.336 0.000 1.130 71 G CA -0.470 44.445 45.100 -0.309 0.000 0.864 71 G HN 0.822 nan 8.290 nan 0.000 0.486 72 W N 1.719 123.023 121.300 0.007 0.000 2.708 72 W HA 0.317 4.967 4.660 -0.017 0.000 0.440 72 W C 0.597 177.219 176.519 0.170 0.000 0.688 72 W CA -0.691 56.596 57.345 -0.096 0.000 2.213 72 W CB 0.283 29.606 29.460 -0.229 0.000 1.209 72 W HN 0.400 nan 8.180 nan 0.000 0.783 73 N N 1.879 120.843 118.700 0.439 0.000 2.430 73 N HA 0.066 4.798 4.740 -0.013 0.000 0.290 73 N C -0.116 175.548 175.510 0.258 0.000 1.063 73 N CA -0.350 52.925 53.050 0.375 0.000 0.883 73 N CB 0.881 39.487 38.487 0.198 0.000 1.465 73 N HN 0.059 nan 8.380 nan 0.000 0.493 74 N N 1.513 120.266 118.700 0.089 0.000 2.197 74 N HA 0.066 4.798 4.740 -0.013 0.000 0.228 74 N C 0.073 175.527 175.510 -0.094 0.000 1.212 74 N CA 0.525 53.474 53.050 -0.169 0.000 0.883 74 N CB -0.148 37.937 38.487 -0.670 0.000 1.107 74 N HN 0.568 nan 8.380 nan 0.000 0.519 75 S N -2.720 112.975 115.700 -0.009 0.000 2.691 75 S HA -0.277 4.185 4.470 -0.013 0.000 0.262 75 S C 0.954 175.555 174.600 0.001 0.000 1.284 75 S CA 1.700 59.901 58.200 0.002 0.000 1.372 75 S CB -2.542 60.653 63.200 -0.008 0.000 1.693 75 S HN 0.340 nan 8.310 nan 0.000 0.647 76 T N 1.136 115.679 114.554 -0.019 0.000 2.925 76 T HA 0.330 4.672 4.350 -0.013 0.000 0.245 76 T C 0.526 175.265 174.700 0.064 0.000 1.025 76 T CA 1.036 63.139 62.100 0.005 0.000 1.149 76 T CB 0.010 68.862 68.868 -0.026 0.000 0.866 76 T HN 0.737 nan 8.240 nan 0.000 0.437 77 E N 1.212 121.488 120.200 0.128 0.000 2.275 77 E HA 0.380 4.722 4.350 -0.013 0.000 0.270 77 E C -1.760 175.011 176.600 0.284 0.000 0.882 77 E CA -0.663 55.855 56.400 0.196 0.000 0.758 77 E CB 1.246 31.081 29.700 0.225 0.000 1.195 77 E HN 0.012 nan 8.360 nan 0.000 0.419 78 N N 3.491 122.310 118.700 0.198 0.000 2.446 78 N HA 0.217 4.949 4.740 -0.013 0.000 0.265 78 N C -0.758 174.844 175.510 0.152 0.000 0.975 78 N CA -0.501 52.669 53.050 0.199 0.000 0.928 78 N CB 0.902 39.471 38.487 0.137 0.000 1.160 78 N HN 0.434 nan 8.380 nan 0.000 0.495 79 c N 1.929 120.629 118.600 0.167 0.000 2.855 79 c HA 0.350 4.912 4.570 -0.013 0.000 0.279 79 c C 0.372 174.525 174.090 0.105 0.000 1.270 79 c CA -0.507 55.874 56.329 0.086 0.000 1.702 79 c CB -1.841 40.656 42.510 -0.022 0.000 1.949 79 c HN 0.784 nan 8.230 nan 0.000 0.618 80 N N 2.346 121.130 118.700 0.139 0.000 2.696 80 N HA -0.158 4.574 4.740 -0.013 0.000 0.256 80 N C -0.237 175.358 175.510 0.142 0.000 1.031 80 N CA 1.514 54.636 53.050 0.121 0.000 0.730 80 N CB -0.925 37.615 38.487 0.088 0.000 0.894 80 N HN 0.823 nan 8.380 nan 0.000 0.544 81 S N -2.264 113.554 115.700 0.195 0.000 2.611 81 S HA 0.833 5.295 4.470 -0.013 0.000 0.270 81 S C -1.248 173.542 174.600 0.316 0.000 1.131 81 S CA -0.434 57.905 58.200 0.232 0.000 0.826 81 S CB 2.342 65.659 63.200 0.195 0.000 1.095 81 S HN 0.684 nan 8.310 nan 0.000 0.461 82 A N 0.664 123.635 122.820 0.250 0.000 2.515 82 A HA 0.902 5.214 4.320 -0.013 0.000 0.298 82 A C -0.596 177.040 177.584 0.086 0.000 1.059 82 A CA -0.767 51.338 52.037 0.112 0.000 0.698 82 A CB 1.805 20.811 19.000 0.012 0.000 1.289 82 A HN 0.955 nan 8.150 nan 0.000 0.404 83 T N 0.689 115.205 114.554 -0.063 0.000 2.863 83 T HA 0.713 5.055 4.350 -0.013 0.000 0.285 83 T C 0.053 174.550 174.700 -0.339 0.000 1.009 83 T CA -0.132 61.794 62.100 -0.291 0.000 0.989 83 T CB 1.874 70.362 68.868 -0.632 0.000 1.004 83 T HN 1.238 nan 8.240 nan 0.000 0.455 84 G N 1.497 110.112 108.800 -0.309 0.000 2.530 84 G HA2 0.605 4.557 3.960 -0.013 0.000 0.316 84 G HA3 0.605 4.557 3.960 -0.013 0.000 0.316 84 G C -1.181 173.603 174.900 -0.193 0.000 1.298 84 G CA -0.664 44.351 45.100 -0.142 0.000 0.948 84 G HN 0.569 nan 8.290 nan 0.000 0.486 85 W N 0.953 122.001 121.300 -0.421 0.000 2.639 85 W HA 0.603 5.256 4.660 -0.011 0.000 0.347 85 W C -0.537 175.776 176.519 -0.343 0.000 1.067 85 W CA -0.593 56.511 57.345 -0.401 0.000 1.218 85 W CB 2.935 31.838 29.460 -0.929 0.000 1.393 85 W HN 0.375 nan 8.180 nan 0.000 0.557 86 T N 0.910 115.538 114.554 0.124 0.000 2.971 86 T HA 0.685 5.027 4.350 -0.013 0.000 0.304 86 T C -0.003 174.826 174.700 0.214 0.000 1.038 86 T CA -0.354 61.828 62.100 0.137 0.000 1.007 86 T CB 2.205 71.139 68.868 0.110 0.000 1.055 86 T HN 0.752 nan 8.240 nan 0.000 0.451 87 G N 1.526 110.496 108.800 0.283 0.000 2.485 87 G HA2 0.572 4.524 3.960 -0.013 0.000 0.182 87 G HA3 0.572 4.524 3.960 -0.013 0.000 0.182 87 G C -2.246 172.937 174.900 0.472 0.000 1.172 87 G CA -0.522 44.781 45.100 0.337 0.000 0.996 87 G HN 0.953 nan 8.290 nan 0.000 0.496 88 Y N -1.765 118.680 120.300 0.241 0.000 2.592 88 Y HA 0.844 5.387 4.550 -0.012 0.000 0.334 88 Y C -0.213 175.714 175.900 0.046 0.000 1.136 88 Y CA -1.249 56.912 58.100 0.102 0.000 1.042 88 Y CB 1.053 39.456 38.460 -0.095 0.000 1.325 88 Y HN 1.218 nan 8.280 nan 0.000 0.457 89 A N 2.654 125.518 122.820 0.075 0.000 2.303 89 A HA 0.793 5.105 4.320 -0.013 0.000 0.317 89 A C -0.767 176.806 177.584 -0.018 0.000 1.149 89 A CA -0.429 51.494 52.037 -0.190 0.000 0.822 89 A CB 1.081 19.627 19.000 -0.757 0.000 1.131 89 A HN 0.923 nan 8.150 nan 0.000 0.493 90 Q N -0.027 119.736 119.800 -0.061 0.000 2.534 90 Q HA 0.628 4.960 4.340 -0.013 0.000 0.290 90 Q C -1.797 174.220 176.000 0.028 0.000 0.991 90 Q CA -0.991 54.852 55.803 0.068 0.000 0.783 90 Q CB 1.478 30.320 28.738 0.173 0.000 1.470 90 Q HN 0.375 nan 8.270 nan 0.000 0.406 91 V N 2.464 122.433 119.914 0.093 0.000 2.461 91 V HA 0.376 4.488 4.120 -0.013 0.000 0.275 91 V C -0.518 175.616 176.094 0.065 0.000 1.047 91 V CA -0.321 62.024 62.300 0.075 0.000 0.955 91 V CB 0.893 32.772 31.823 0.094 0.000 0.988 91 V HN 0.735 nan 8.190 nan 0.000 0.471 92 N N 3.477 122.209 118.700 0.055 0.000 2.430 92 N HA 0.398 5.130 4.740 -0.013 0.000 0.290 92 N C 0.327 175.862 175.510 0.041 0.000 1.063 92 N CA 0.332 53.414 53.050 0.053 0.000 0.883 92 N CB 1.807 40.332 38.487 0.062 0.000 1.465 92 N HN 0.929 nan 8.380 nan 0.000 0.493 93 G N 3.422 112.242 108.800 0.033 0.000 2.371 93 G HA2 -0.328 3.624 3.960 -0.013 0.000 0.299 93 G HA3 -0.328 3.624 3.960 -0.013 0.000 0.299 93 G C 0.292 175.201 174.900 0.016 0.000 1.014 93 G CA 0.640 45.754 45.100 0.023 0.000 1.097 93 G HN 0.904 nan 8.290 nan 0.000 0.512 94 N N -1.748 116.960 118.700 0.013 0.000 2.693 94 N HA -0.195 4.538 4.740 -0.013 0.000 0.249 94 N C 0.194 175.698 175.510 -0.010 0.000 1.119 94 N CA 1.957 55.006 53.050 -0.001 0.000 0.717 94 N CB -0.898 37.584 38.487 -0.008 0.000 1.071 94 N HN 0.963 nan 8.380 nan 0.000 0.555 95 N N -1.461 117.243 118.700 0.007 0.000 2.571 95 N HA 0.519 5.251 4.740 -0.013 0.000 0.273 95 N C -1.054 174.471 175.510 0.025 0.000 1.340 95 N CA -0.267 52.789 53.050 0.009 0.000 0.789 95 N CB 1.548 40.058 38.487 0.039 0.000 1.514 95 N HN 0.057 nan 8.380 nan 0.000 0.499 96 T N -1.007 113.562 114.554 0.024 0.000 2.867 96 T HA 0.611 4.953 4.350 -0.013 0.000 0.282 96 T C -0.790 174.027 174.700 0.195 0.000 1.000 96 T CA -0.405 61.713 62.100 0.030 0.000 1.042 96 T CB 0.387 69.167 68.868 -0.146 0.000 0.973 96 T HN 0.550 nan 8.240 nan 0.000 0.465 97 E N 3.433 123.716 120.200 0.138 0.000 2.367 97 E HA 0.582 4.924 4.350 -0.013 0.000 0.273 97 E C -1.174 175.469 176.600 0.072 0.000 0.903 97 E CA -1.153 55.388 56.400 0.234 0.000 0.764 97 E CB 1.749 31.540 29.700 0.153 0.000 1.252 97 E HN 0.601 nan 8.360 nan 0.000 0.446 98 I N 2.094 122.723 120.570 0.099 0.000 2.355 98 I HA 0.253 4.415 4.170 -0.013 0.000 0.288 98 I C -0.668 175.489 176.117 0.067 0.000 0.999 98 I CA -1.265 60.023 61.300 -0.019 0.000 1.163 98 I CB 1.694 39.602 38.000 -0.153 0.000 1.316 98 I HN 0.329 nan 8.210 nan 0.000 0.454 99 V N 5.461 125.257 119.914 -0.197 0.000 2.432 99 V HA 0.458 4.570 4.120 -0.013 0.000 0.275 99 V C 0.432 176.447 176.094 -0.132 0.000 1.043 99 V CA -0.175 61.981 62.300 -0.239 0.000 0.925 99 V CB 1.339 32.808 31.823 -0.589 0.000 0.985 99 V HN 0.893 nan 8.190 nan 0.000 0.466 100 T N 1.233 115.859 114.554 0.121 0.000 2.903 100 T HA 0.647 4.989 4.350 -0.013 0.000 0.299 100 T C -0.511 174.320 174.700 0.219 0.000 1.093 100 T CA -0.685 61.567 62.100 0.255 0.000 1.002 100 T CB 1.967 71.157 68.868 0.536 0.000 1.127 100 T HN 0.422 nan 8.240 nan 0.000 0.488 101 S N 2.007 117.808 115.700 0.169 0.000 2.509 101 S HA 0.789 5.252 4.470 -0.013 0.000 0.297 101 S C -0.805 173.839 174.600 0.072 0.000 1.118 101 S CA -0.984 57.228 58.200 0.020 0.000 1.074 101 S CB 0.568 63.755 63.200 -0.022 0.000 1.038 101 S HN 0.783 nan 8.310 nan 0.000 0.498 102 W N 1.342 122.585 121.300 -0.094 0.000 2.962 102 W HA 0.609 5.262 4.660 -0.012 0.000 0.341 102 W C -1.313 175.060 176.519 -0.244 0.000 1.155 102 W CA -0.862 56.295 57.345 -0.313 0.000 1.165 102 W CB 0.881 29.893 29.460 -0.746 0.000 1.435 102 W HN 0.357 nan 8.180 nan 0.000 0.546 103 N N 2.061 120.849 118.700 0.147 0.000 2.284 103 N HA 0.471 5.203 4.740 -0.013 0.000 0.300 103 N C -1.667 173.945 175.510 0.170 0.000 1.047 103 N CA -0.622 52.519 53.050 0.151 0.000 0.821 103 N CB 2.710 41.217 38.487 0.034 0.000 1.337 103 N HN 0.482 nan 8.380 nan 0.000 0.482 104 L N 1.768 123.144 121.223 0.254 0.000 2.305 104 L HA 0.762 5.094 4.340 -0.013 0.000 0.284 104 L C -0.652 176.351 176.870 0.223 0.000 1.013 104 L CA -0.699 54.213 54.840 0.120 0.000 0.819 104 L CB 1.073 43.129 42.059 -0.006 0.000 1.227 104 L HN 0.586 nan 8.230 nan 0.000 0.417 105 A N 5.104 128.034 122.820 0.184 0.000 2.292 105 A HA 0.781 5.093 4.320 -0.013 0.000 0.319 105 A C -1.358 176.391 177.584 0.276 0.000 1.206 105 A CA -0.240 51.915 52.037 0.196 0.000 0.835 105 A CB 0.416 19.469 19.000 0.087 0.000 1.164 105 A HN 0.962 nan 8.150 nan 0.000 0.505 106 Y N -0.715 119.590 120.300 0.009 0.000 2.750 106 Y HA 0.655 5.198 4.550 -0.012 0.000 0.335 106 Y C -0.868 175.032 175.900 0.001 0.000 1.252 106 Y CA -1.465 56.637 58.100 0.003 0.000 1.064 106 Y CB 0.777 39.224 38.460 -0.021 0.000 1.321 106 Y HN 0.412 nan 8.280 nan 0.000 0.451 107 E N 1.595 121.769 120.200 -0.044 0.000 2.105 107 E HA 0.413 4.755 4.350 -0.013 0.000 0.285 107 E C 0.113 176.612 176.600 -0.169 0.000 1.055 107 E CA 0.207 56.529 56.400 -0.130 0.000 0.843 107 E CB 1.016 30.712 29.700 -0.005 0.000 1.067 107 E HN 0.938 nan 8.360 nan 0.000 0.398 108 G N 1.598 110.175 108.800 -0.371 0.000 2.532 108 G HA2 0.334 4.286 3.960 -0.013 0.000 0.291 108 G HA3 0.334 4.286 3.960 -0.013 0.000 0.291 108 G C 1.068 175.933 174.900 -0.058 0.000 1.349 108 G CA -0.107 44.867 45.100 -0.210 0.000 1.038 108 G HN 0.498 nan 8.290 nan 0.000 0.518 109 G N -0.414 108.381 108.800 -0.008 0.000 2.440 109 G HA2 -0.160 3.792 3.960 -0.013 0.000 0.218 109 G HA3 -0.160 3.792 3.960 -0.013 0.000 0.218 109 G C 1.742 176.630 174.900 -0.020 0.000 1.154 109 G CA 1.994 47.093 45.100 -0.001 0.000 0.767 109 G HN 1.088 nan 8.290 nan 0.000 0.552 110 S N -1.205 114.473 115.700 -0.037 0.000 2.539 110 S HA 0.563 5.025 4.470 -0.013 0.000 0.221 110 S C 0.768 175.337 174.600 -0.052 0.000 0.987 110 S CA 0.562 58.740 58.200 -0.037 0.000 0.929 110 S CB 0.808 63.990 63.200 -0.030 0.000 0.832 110 S HN 1.327 nan 8.310 nan 0.000 0.492 111 G N 1.552 110.304 108.800 -0.079 0.000 2.356 111 G HA2 0.307 4.260 3.960 -0.013 0.000 0.288 111 G HA3 0.307 4.260 3.960 -0.013 0.000 0.288 111 G C -3.486 171.320 174.900 -0.156 0.000 1.302 111 G CA -0.865 44.181 45.100 -0.090 0.000 0.887 111 G HN 0.036 nan 8.290 nan 0.000 0.521 112 P HA 0.429 nan 4.420 nan 0.000 0.264 112 P C -0.125 177.028 177.300 -0.244 0.000 1.183 112 P CA 0.913 63.894 63.100 -0.198 0.000 0.763 112 P CB 1.180 32.814 31.700 -0.110 0.000 0.807 113 A N 3.880 126.456 122.820 -0.406 0.000 2.527 113 A HA 0.781 5.093 4.320 -0.013 0.000 0.293 113 A C -1.116 176.363 177.584 -0.175 0.000 1.117 113 A CA -0.646 51.193 52.037 -0.330 0.000 0.723 113 A CB 1.406 20.138 19.000 -0.447 0.000 1.313 113 A HN 0.369 nan 8.150 nan 0.000 0.411 114 I N 1.093 121.669 120.570 0.010 0.000 2.447 114 I HA 0.448 4.610 4.170 -0.013 0.000 0.287 114 I C -0.359 175.863 176.117 0.175 0.000 1.023 114 I CA -0.305 61.070 61.300 0.124 0.000 1.083 114 I CB 1.201 39.234 38.000 0.055 0.000 1.245 114 I HN 0.870 nan 8.210 nan 0.000 0.434 115 E N 5.402 125.768 120.200 0.277 0.000 2.204 115 E HA 0.468 4.810 4.350 -0.013 0.000 0.276 115 E C -1.057 175.609 176.600 0.109 0.000 0.974 115 E CA -0.332 56.193 56.400 0.208 0.000 0.815 115 E CB 1.436 31.282 29.700 0.244 0.000 1.119 115 E HN 0.508 nan 8.360 nan 0.000 0.393 116 Q N 1.598 121.316 119.800 -0.137 0.000 2.348 116 Q HA 0.775 5.107 4.340 -0.013 0.000 0.271 116 Q C -0.467 174.910 176.000 -1.039 0.000 1.067 116 Q CA -1.059 54.465 55.803 -0.466 0.000 0.839 116 Q CB 2.348 30.909 28.738 -0.294 0.000 1.354 116 Q HN 0.715 nan 8.270 nan 0.000 0.447 117 G N 0.521 108.240 108.800 -1.801 0.000 2.554 117 G HA2 0.432 4.384 3.960 -0.013 0.000 0.306 117 G HA3 0.432 4.384 3.960 -0.013 0.000 0.306 117 G C -1.833 172.219 174.900 -1.413 0.000 1.320 117 G CA -0.572 43.505 45.100 -1.706 0.000 0.800 117 G HN 0.428 nan 8.290 nan 0.000 0.481 118 Q N -0.233 119.179 119.800 -0.648 0.000 2.331 118 Q HA 0.525 4.857 4.340 -0.013 0.000 0.272 118 Q C -1.898 174.230 176.000 0.214 0.000 1.062 118 Q CA -0.835 54.865 55.803 -0.171 0.000 0.806 118 Q CB 2.978 31.665 28.738 -0.085 0.000 1.312 118 Q HN 0.403 nan 8.270 nan 0.000 0.431 119 D N 1.070 121.710 120.400 0.399 0.000 2.619 119 D HA 0.450 5.082 4.640 -0.013 0.000 0.241 119 D C -1.044 175.312 176.300 0.093 0.000 1.087 119 D CA -0.294 53.864 54.000 0.264 0.000 0.851 119 D CB 2.335 43.354 40.800 0.365 0.000 1.474 119 D HN 0.290 nan 8.370 nan 0.000 0.478 120 T N 1.661 116.172 114.554 -0.071 0.000 2.792 120 T HA 0.448 4.790 4.350 -0.013 0.000 0.280 120 T C -0.454 174.159 174.700 -0.144 0.000 0.990 120 T CA -0.478 61.609 62.100 -0.022 0.000 0.960 120 T CB 0.309 69.192 68.868 0.026 0.000 0.939 120 T HN 0.050 nan 8.240 nan 0.000 0.439 121 F N 2.825 122.867 119.950 0.153 0.000 2.410 121 F HA 0.407 4.924 4.527 -0.016 0.000 0.349 121 F C 0.840 176.835 175.800 0.326 0.000 1.117 121 F CA -1.014 57.118 58.000 0.220 0.000 1.104 121 F CB 1.097 40.212 39.000 0.191 0.000 1.122 121 F HN 0.210 nan 8.300 nan 0.000 0.483 122 Q N 2.935 122.986 119.800 0.419 0.000 2.241 122 Q HA 0.153 4.485 4.340 -0.013 0.000 0.254 122 Q C -0.732 175.453 176.000 0.307 0.000 0.917 122 Q CA -0.802 55.201 55.803 0.333 0.000 0.919 122 Q CB 1.831 30.656 28.738 0.146 0.000 1.237 122 Q HN 0.737 nan 8.270 nan 0.000 0.434 123 Y N 1.479 121.756 120.300 -0.037 0.000 2.610 123 Y HA 0.108 4.655 4.550 -0.006 0.000 0.332 123 Y C -0.438 175.242 175.900 -0.365 0.000 1.201 123 Y CA -0.057 57.642 58.100 -0.667 0.000 1.465 123 Y CB 0.638 38.698 38.460 -0.666 0.000 1.283 123 Y HN 0.294 nan 8.280 nan 0.000 0.563 124 V N 9.248 128.520 119.914 -1.069 0.000 2.313 124 V HA 0.281 4.393 4.120 -0.013 0.000 0.278 124 V C -2.093 173.332 176.094 -1.114 0.000 1.017 124 V CA -1.955 59.868 62.300 -0.795 0.000 0.823 124 V CB 0.914 32.475 31.823 -0.437 0.000 1.010 124 V HN 0.721 nan 8.190 nan 0.000 0.443 125 P HA 0.115 nan 4.420 nan 0.000 0.269 125 P C 0.245 177.356 177.300 -0.316 0.000 1.215 125 P CA 0.067 62.834 63.100 -0.554 0.000 0.780 125 P CB 0.421 31.984 31.700 -0.228 0.000 0.898 126 T N 0.953 115.397 114.554 -0.183 0.000 2.926 126 T HA 0.282 4.624 4.350 -0.013 0.000 0.307 126 T C 0.185 174.830 174.700 -0.091 0.000 1.059 126 T CA 0.044 62.075 62.100 -0.116 0.000 1.122 126 T CB -0.288 68.547 68.868 -0.055 0.000 0.972 126 T HN 0.571 nan 8.240 nan 0.000 0.545 127 T N 2.401 116.908 114.554 -0.078 0.000 2.943 127 T HA 0.652 4.994 4.350 -0.013 0.000 0.284 127 T C -0.810 173.866 174.700 -0.040 0.000 1.015 127 T CA -0.966 61.100 62.100 -0.058 0.000 1.042 127 T CB 1.334 70.168 68.868 -0.057 0.000 1.055 127 T HN 0.562 nan 8.240 nan 0.000 0.500 128 E N 1.598 121.779 120.200 -0.032 0.000 2.272 128 E HA 0.386 4.728 4.350 -0.013 0.000 0.269 128 E C -1.012 175.576 176.600 -0.020 0.000 0.877 128 E CA -0.743 55.644 56.400 -0.023 0.000 0.755 128 E CB 2.377 32.066 29.700 -0.018 0.000 1.192 128 E HN 0.777 nan 8.360 nan 0.000 0.422 129 N N 0.977 119.667 118.700 -0.017 0.000 2.292 129 N HA 0.214 4.946 4.740 -0.013 0.000 0.303 129 N C 0.447 175.950 175.510 -0.011 0.000 1.140 129 N CA -0.664 52.377 53.050 -0.014 0.000 0.788 129 N CB 1.832 40.310 38.487 -0.014 0.000 1.361 129 N HN 0.061 nan 8.380 nan 0.000 0.489 130 K N 0.180 120.574 120.400 -0.010 0.000 2.103 130 K HA -0.058 4.254 4.320 -0.013 0.000 0.207 130 K C 0.454 177.050 176.600 -0.007 0.000 1.048 130 K CA 1.068 57.351 56.287 -0.008 0.000 0.930 130 K CB -0.012 32.483 32.500 -0.007 0.000 0.716 130 K HN 0.616 nan 8.250 nan 0.000 0.444 131 S N -2.444 113.252 115.700 -0.007 0.000 2.636 131 S HA 0.179 4.641 4.470 -0.013 0.000 0.268 131 S C -0.064 174.532 174.600 -0.007 0.000 1.159 131 S CA -0.892 57.304 58.200 -0.006 0.000 0.815 131 S CB 0.321 63.518 63.200 -0.005 0.000 1.130 131 S HN -0.025 nan 8.310 nan 0.000 0.471 132 L N 0.639 121.858 121.223 -0.006 0.000 2.492 132 L HA 0.517 4.849 4.340 -0.013 0.000 0.223 132 L C -0.252 176.614 176.870 -0.006 0.000 1.132 132 L CA 0.860 55.696 54.840 -0.007 0.000 0.850 132 L CB -0.468 41.588 42.059 -0.006 0.000 0.966 132 L HN 0.610 nan 8.230 nan 0.000 0.454 133 L N 0.476 121.696 121.223 -0.006 0.000 2.295 133 L HA 0.357 4.689 4.340 -0.013 0.000 0.285 133 L C 0.283 177.149 176.870 -0.006 0.000 1.035 133 L CA -0.511 54.326 54.840 -0.005 0.000 0.806 133 L CB 1.241 43.297 42.059 -0.004 0.000 1.214 133 L HN -0.031 nan 8.230 nan 0.000 0.426 134 K N 0.000 120.397 120.400 -0.006 0.000 2.780 134 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 134 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 134 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543