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 3ddv_1_B DATA FIRST_RESID 7 DATA SEQUENCE SSRTVSYFVA KPSSSEMEKL QLGPEDSILR MERIRFADDI PICFEVASIP DATA SEQUENCE YSLVSQYGKS EITNSFYKTL EAKSGHKIGH SNQTISAVQA SEQIAEYLEI DATA SEQUENCE KRGDAILRVR QVSYFENGLP FEYVRTQYAG SRFEFYLEK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.751 174.600 0.252 0.000 1.055 7 S CA 0.000 58.276 58.200 0.127 0.000 1.107 7 S CB 0.000 63.225 63.200 0.042 0.000 0.593 8 S N 1.715 117.531 115.700 0.193 0.000 2.564 8 S HA 0.780 5.250 4.470 -0.001 0.000 0.274 8 S C -1.629 173.066 174.600 0.159 0.000 1.124 8 S CA -0.651 57.657 58.200 0.181 0.000 0.869 8 S CB 1.755 64.981 63.200 0.044 0.000 1.105 8 S HN 0.771 nan 8.310 nan 0.000 0.472 9 R N 2.522 123.116 120.500 0.158 0.000 2.483 9 R HA 0.377 4.717 4.340 -0.001 0.000 0.303 9 R C -1.203 175.096 176.300 -0.002 0.000 0.987 9 R CA -0.333 55.834 56.100 0.113 0.000 0.881 9 R CB 1.328 31.785 30.300 0.261 0.000 1.177 9 R HN 0.734 nan 8.270 nan 0.000 0.451 10 T N 3.979 118.512 114.554 -0.036 0.000 2.743 10 T HA 0.041 4.390 4.350 -0.001 0.000 0.290 10 T C 1.542 176.220 174.700 -0.037 0.000 0.908 10 T CA -0.307 61.752 62.100 -0.069 0.000 1.092 10 T CB 1.098 69.913 68.868 -0.087 0.000 0.882 10 T HN 0.363 nan 8.240 nan 0.000 0.531 11 V N 2.786 122.661 119.914 -0.066 0.000 2.453 11 V HA -0.011 4.108 4.120 -0.001 0.000 0.247 11 V C 1.366 177.484 176.094 0.040 0.000 1.048 11 V CA 1.429 63.717 62.300 -0.021 0.000 1.049 11 V CB -0.404 31.354 31.823 -0.109 0.000 0.672 11 V HN 1.007 nan 8.190 nan 0.000 0.457 12 S N -2.236 113.478 115.700 0.024 0.000 2.615 12 S HA 0.672 5.142 4.470 -0.001 0.000 0.269 12 S C -1.463 173.188 174.600 0.084 0.000 1.161 12 S CA -0.640 57.623 58.200 0.104 0.000 0.817 12 S CB 2.427 65.731 63.200 0.172 0.000 1.131 12 S HN 0.187 nan 8.310 nan 0.000 0.467 13 Y N 1.368 121.641 120.300 -0.046 0.000 2.252 13 Y HA 0.516 5.065 4.550 -0.001 0.000 0.318 13 Y C -1.676 174.233 175.900 0.015 0.000 1.220 13 Y CA -0.831 57.189 58.100 -0.134 0.000 1.207 13 Y CB 0.695 39.114 38.460 -0.068 0.000 1.244 13 Y HN 1.110 nan 8.280 nan 0.000 0.404 14 F N 2.974 122.736 119.950 -0.313 0.000 2.770 14 F HA 0.732 5.258 4.527 -0.001 0.000 0.313 14 F C -2.221 173.379 175.800 -0.334 0.000 1.154 14 F CA -1.517 56.328 58.000 -0.258 0.000 0.923 14 F CB 0.505 39.433 39.000 -0.120 0.000 1.301 14 F HN 0.075 nan 8.300 nan 0.000 0.449 15 V N 2.067 121.980 119.914 -0.002 0.000 2.509 15 V HA 0.849 4.968 4.120 -0.001 0.000 0.284 15 V C 0.155 176.282 176.094 0.053 0.000 1.047 15 V CA 0.237 62.424 62.300 -0.189 0.000 0.952 15 V CB 0.833 32.360 31.823 -0.492 0.000 0.988 15 V HN 1.189 nan 8.190 nan 0.000 0.469 16 A N 4.863 127.688 122.820 0.009 0.000 2.594 16 A HA 0.721 5.040 4.320 -0.001 0.000 0.291 16 A C -0.756 176.837 177.584 0.016 0.000 1.105 16 A CA -0.961 51.120 52.037 0.072 0.000 0.694 16 A CB 1.555 20.666 19.000 0.185 0.000 1.291 16 A HN 0.674 nan 8.150 nan 0.000 0.410 17 K N 1.458 121.872 120.400 0.023 0.000 2.185 17 K HA 0.438 4.758 4.320 -0.001 0.000 0.271 17 K C -2.462 174.154 176.600 0.026 0.000 1.013 17 K CA -1.455 54.844 56.287 0.020 0.000 0.943 17 K CB 0.798 33.308 32.500 0.016 0.000 0.998 17 K HN 0.520 nan 8.250 nan 0.000 0.468 18 P HA -0.007 nan 4.420 nan 0.000 0.277 18 P C -0.234 177.083 177.300 0.028 0.000 1.240 18 P CA -0.331 62.784 63.100 0.025 0.000 0.798 18 P CB 0.948 32.660 31.700 0.021 0.000 0.979 19 S N 1.054 116.775 115.700 0.036 0.000 2.617 19 S HA 0.091 4.560 4.470 -0.001 0.000 0.259 19 S C 1.460 176.075 174.600 0.024 0.000 1.301 19 S CA -0.021 58.200 58.200 0.035 0.000 0.984 19 S CB -0.330 62.900 63.200 0.049 0.000 0.954 19 S HN 0.414 nan 8.310 nan 0.000 0.572 20 S N 1.509 117.221 115.700 0.019 0.000 2.353 20 S HA -0.164 4.305 4.470 -0.001 0.000 0.222 20 S C 2.322 176.917 174.600 -0.009 0.000 1.035 20 S CA 1.655 59.858 58.200 0.005 0.000 1.025 20 S CB -1.092 62.112 63.200 0.006 0.000 0.902 20 S HN 1.000 nan 8.310 nan 0.000 0.440 21 S N 1.739 117.443 115.700 0.007 0.000 2.402 21 S HA -0.099 4.371 4.470 -0.001 0.000 0.229 21 S C 1.637 176.183 174.600 -0.089 0.000 1.021 21 S CA 1.062 59.246 58.200 -0.027 0.000 0.974 21 S CB -0.438 62.792 63.200 0.050 0.000 0.800 21 S HN 0.567 nan 8.310 nan 0.000 0.484 22 E N 0.771 120.976 120.200 0.009 0.000 2.106 22 E HA -0.022 4.327 4.350 -0.001 0.000 0.192 22 E C 2.163 178.733 176.600 -0.050 0.000 0.984 22 E CA 1.351 57.757 56.400 0.011 0.000 0.806 22 E CB -0.267 29.482 29.700 0.082 0.000 0.750 22 E HN 0.594 nan 8.360 nan 0.000 0.458 23 M N 0.570 120.151 119.600 -0.032 0.000 2.086 23 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 23 M C 2.460 178.727 176.300 -0.055 0.000 1.067 23 M CA 1.305 56.588 55.300 -0.030 0.000 1.116 23 M CB -0.178 32.414 32.600 -0.013 0.000 1.348 23 M HN 0.064 nan 8.290 nan 0.000 0.407 24 E N 0.797 120.952 120.200 -0.075 0.000 2.031 24 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 24 E C 1.875 178.400 176.600 -0.126 0.000 0.994 24 E CA 1.295 57.644 56.400 -0.085 0.000 0.800 24 E CB 0.112 29.761 29.700 -0.084 0.000 0.752 24 E HN 0.337 nan 8.360 nan 0.000 0.447 25 K N 0.181 120.434 120.400 -0.244 0.000 2.155 25 K HA -0.039 4.281 4.320 -0.001 0.000 0.203 25 K C 2.196 178.656 176.600 -0.234 0.000 1.052 25 K CA 0.598 56.688 56.287 -0.329 0.000 0.948 25 K CB -0.100 31.932 32.500 -0.780 0.000 0.728 25 K HN 0.272 nan 8.250 nan 0.000 0.448 26 L N 0.514 121.632 121.223 -0.176 0.000 2.607 26 L HA 0.080 4.419 4.340 -0.001 0.000 0.228 26 L C -0.259 176.580 176.870 -0.053 0.000 1.123 26 L CA -0.011 54.759 54.840 -0.115 0.000 0.890 26 L CB -0.177 41.842 42.059 -0.067 0.000 1.103 26 L HN 0.207 nan 8.230 nan 0.000 0.468 27 Q N 1.075 120.850 119.800 -0.042 0.000 2.449 27 Q HA -0.144 4.196 4.340 -0.001 0.000 0.351 27 Q C -1.159 174.843 176.000 0.004 0.000 1.456 27 Q CA 0.473 56.272 55.803 -0.007 0.000 0.951 27 Q CB -1.026 27.726 28.738 0.023 0.000 1.153 27 Q HN 0.374 nan 8.270 nan 0.000 0.341 28 L N -0.473 120.749 121.223 -0.001 0.000 2.434 28 L HA 0.778 5.117 4.340 -0.001 0.000 0.260 28 L C 0.754 177.630 176.870 0.009 0.000 0.983 28 L CA -0.913 53.933 54.840 0.010 0.000 0.820 28 L CB 1.946 44.013 42.059 0.012 0.000 1.361 28 L HN 0.287 nan 8.230 nan 0.000 0.410 29 G N 0.954 109.763 108.800 0.016 0.000 2.562 29 G HA2 0.575 4.534 3.960 -0.001 0.000 0.275 29 G HA3 0.575 4.534 3.960 -0.001 0.000 0.275 29 G C -2.627 172.282 174.900 0.015 0.000 1.196 29 G CA -1.045 44.063 45.100 0.014 0.000 0.908 29 G HN 0.318 nan 8.290 nan 0.000 0.524 30 P HA 0.136 nan 4.420 nan 0.000 0.272 30 P C -0.199 177.111 177.300 0.018 0.000 1.230 30 P CA 0.180 63.289 63.100 0.014 0.000 0.788 30 P CB 1.212 32.919 31.700 0.012 0.000 0.949 31 E N -2.253 117.959 120.200 0.020 0.000 4.174 31 E HA -0.137 4.212 4.350 -0.001 0.000 0.374 31 E C -0.480 176.140 176.600 0.033 0.000 0.582 31 E CA 1.223 57.637 56.400 0.024 0.000 1.359 31 E CB -2.191 27.522 29.700 0.021 0.000 1.820 31 E HN 0.593 nan 8.360 nan 0.000 0.388 32 D N 2.252 122.673 120.400 0.035 0.000 2.338 32 D HA 0.243 4.882 4.640 -0.001 0.000 0.255 32 D C 0.014 176.347 176.300 0.056 0.000 1.237 32 D CA 0.183 54.212 54.000 0.049 0.000 0.883 32 D CB 0.664 41.491 40.800 0.045 0.000 1.087 32 D HN -0.069 nan 8.370 nan 0.000 0.485 33 S N 1.478 117.225 115.700 0.079 0.000 2.568 33 S HA 0.272 4.741 4.470 -0.001 0.000 0.282 33 S C 0.697 175.356 174.600 0.097 0.000 1.338 33 S CA -0.356 57.888 58.200 0.073 0.000 1.045 33 S CB 0.357 63.615 63.200 0.096 0.000 0.873 33 S HN 0.439 nan 8.310 nan 0.000 0.516 34 I N -0.351 120.239 120.570 0.032 0.000 2.892 34 I HA 0.738 4.907 4.170 -0.001 0.000 0.306 34 I C -1.029 175.036 176.117 -0.086 0.000 1.078 34 I CA -1.347 59.965 61.300 0.019 0.000 1.032 34 I CB 1.271 39.265 38.000 -0.010 0.000 1.229 34 I HN 0.387 nan 8.210 nan 0.000 0.435 35 L N 4.112 125.278 121.223 -0.094 0.000 2.275 35 L HA 0.563 4.902 4.340 -0.001 0.000 0.288 35 L C -0.441 176.218 176.870 -0.351 0.000 1.046 35 L CA -0.011 54.667 54.840 -0.271 0.000 0.805 35 L CB 0.821 42.760 42.059 -0.199 0.000 1.193 35 L HN 0.725 nan 8.230 nan 0.000 0.426 36 R N 6.882 127.065 120.500 -0.529 0.000 2.480 36 R HA 0.667 5.006 4.340 -0.001 0.000 0.306 36 R C -1.362 174.537 176.300 -0.668 0.000 0.958 36 R CA -0.658 55.110 56.100 -0.552 0.000 0.861 36 R CB 1.405 31.328 30.300 -0.628 0.000 1.171 36 R HN 0.909 nan 8.270 nan 0.000 0.445 37 M N 1.342 120.663 119.600 -0.465 0.000 2.446 37 M HA 0.549 5.028 4.480 -0.001 0.000 0.294 37 M C -1.533 174.572 176.300 -0.325 0.000 1.158 37 M CA -0.701 54.398 55.300 -0.336 0.000 0.899 37 M CB 2.904 35.415 32.600 -0.149 0.000 1.687 37 M HN 0.342 nan 8.290 nan 0.000 0.455 38 E N 2.000 122.022 120.200 -0.298 0.000 2.238 38 E HA 0.662 5.012 4.350 -0.001 0.000 0.267 38 E C -1.403 174.925 176.600 -0.454 0.000 0.887 38 E CA -1.011 55.118 56.400 -0.451 0.000 0.769 38 E CB 2.847 32.371 29.700 -0.293 0.000 1.187 38 E HN 0.588 nan 8.360 nan 0.000 0.416 39 R N 3.446 123.528 120.500 -0.696 0.000 2.535 39 R HA 0.376 4.715 4.340 -0.001 0.000 0.274 39 R C -1.668 174.318 176.300 -0.523 0.000 1.090 39 R CA -0.463 55.359 56.100 -0.464 0.000 0.930 39 R CB 1.102 31.193 30.300 -0.347 0.000 1.223 39 R HN 0.577 nan 8.270 nan 0.000 0.441 40 I N 4.292 124.668 120.570 -0.323 0.000 2.377 40 I HA 0.483 4.653 4.170 -0.001 0.000 0.293 40 I C 0.198 176.072 176.117 -0.405 0.000 0.987 40 I CA -0.893 60.195 61.300 -0.354 0.000 1.185 40 I CB 1.730 39.536 38.000 -0.324 0.000 1.341 40 I HN 0.389 nan 8.210 nan 0.000 0.455 41 R N 5.045 125.267 120.500 -0.463 0.000 2.664 41 R HA 0.706 5.045 4.340 -0.001 0.000 0.286 41 R C -1.509 174.495 176.300 -0.493 0.000 0.967 41 R CA -0.704 55.205 56.100 -0.318 0.000 0.933 41 R CB 1.981 32.198 30.300 -0.138 0.000 1.146 41 R HN 0.341 nan 8.270 nan 0.000 0.468 42 F N 0.295 120.257 119.950 0.021 0.000 2.532 42 F HA 0.628 5.154 4.527 -0.001 0.000 0.321 42 F C -0.005 175.825 175.800 0.050 0.000 1.089 42 F CA -0.917 57.106 58.000 0.039 0.000 0.926 42 F CB 2.211 41.229 39.000 0.029 0.000 1.168 42 F HN 0.501 nan 8.300 nan 0.000 0.459 43 A N 1.404 124.361 122.820 0.229 0.000 2.343 43 A HA 0.590 4.910 4.320 -0.001 0.000 0.316 43 A C -0.605 177.074 177.584 0.158 0.000 1.104 43 A CA -0.693 51.446 52.037 0.170 0.000 0.768 43 A CB 0.411 19.497 19.000 0.144 0.000 1.213 43 A HN 0.896 nan 8.150 nan 0.000 0.456 44 D N 2.172 122.642 120.400 0.118 0.000 2.689 44 D HA -0.173 4.467 4.640 -0.001 0.000 0.237 44 D C -0.019 176.336 176.300 0.092 0.000 1.148 44 D CA 1.624 55.675 54.000 0.085 0.000 0.656 44 D CB -0.768 40.077 40.800 0.075 0.000 1.050 44 D HN 0.807 nan 8.370 nan 0.000 0.426 45 D N -1.389 119.071 120.400 0.100 0.000 3.070 45 D HA -0.227 4.412 4.640 -0.001 0.000 0.220 45 D C 0.313 176.731 176.300 0.196 0.000 1.176 45 D CA 1.047 55.085 54.000 0.062 0.000 0.924 45 D CB -0.639 40.143 40.800 -0.029 0.000 1.124 45 D HN 0.563 nan 8.370 nan 0.000 0.411 46 I N 0.833 121.561 120.570 0.263 0.000 2.377 46 I HA 0.268 4.438 4.170 -0.001 0.000 0.293 46 I C -2.159 174.150 176.117 0.320 0.000 0.987 46 I CA -1.986 59.479 61.300 0.275 0.000 1.185 46 I CB 1.749 39.846 38.000 0.162 0.000 1.341 46 I HN -0.305 nan 8.210 nan 0.000 0.455 47 P HA 0.100 nan 4.420 nan 0.000 0.271 47 P C 0.366 177.626 177.300 -0.067 0.000 1.226 47 P CA -0.006 62.988 63.100 -0.178 0.000 0.765 47 P CB 1.006 32.576 31.700 -0.217 0.000 0.835 48 I N 2.067 122.578 120.570 -0.097 0.000 2.867 48 I HA 0.043 4.213 4.170 -0.001 0.000 0.265 48 I C 1.300 177.381 176.117 -0.061 0.000 1.162 48 I CA 0.838 62.144 61.300 0.009 0.000 1.471 48 I CB -0.852 37.198 38.000 0.083 0.000 1.123 48 I HN 0.450 nan 8.210 nan 0.000 0.440 49 C N -1.369 117.818 119.300 -0.188 0.000 3.307 49 C HA 0.648 5.107 4.460 -0.001 0.000 0.333 49 C C -1.043 173.802 174.990 -0.241 0.000 1.291 49 C CA -1.274 57.573 59.018 -0.285 0.000 1.273 49 C CB 1.246 28.662 27.740 -0.540 0.000 1.580 49 C HN 0.210 nan 8.230 nan 0.000 0.481 50 F N 1.875 121.599 119.950 -0.378 0.000 2.518 50 F HA 0.727 5.254 4.527 -0.001 0.000 0.323 50 F C -0.315 175.283 175.800 -0.338 0.000 1.129 50 F CA -0.097 57.706 58.000 -0.328 0.000 0.920 50 F CB 1.239 40.100 39.000 -0.233 0.000 1.160 50 F HN 0.976 nan 8.300 nan 0.000 0.440 51 E N 5.747 125.396 120.200 -0.919 0.000 2.224 51 E HA 0.562 4.911 4.350 -0.001 0.000 0.265 51 E C -1.930 174.208 176.600 -0.770 0.000 0.878 51 E CA -0.832 55.172 56.400 -0.659 0.000 0.759 51 E CB 2.043 31.461 29.700 -0.471 0.000 1.164 51 E HN 0.510 nan 8.360 nan 0.000 0.414 52 V N 2.797 122.412 119.914 -0.499 0.000 2.394 52 V HA 0.703 4.822 4.120 -0.001 0.000 0.282 52 V C -0.067 175.810 176.094 -0.361 0.000 1.031 52 V CA -0.481 61.581 62.300 -0.398 0.000 0.881 52 V CB 1.001 32.680 31.823 -0.240 0.000 0.982 52 V HN 0.755 nan 8.190 nan 0.000 0.451 53 A N 3.617 126.235 122.820 -0.337 0.000 2.371 53 A HA 0.831 5.151 4.320 -0.001 0.000 0.311 53 A C -0.312 177.113 177.584 -0.265 0.000 1.068 53 A CA -0.477 51.385 52.037 -0.292 0.000 0.744 53 A CB 1.691 20.525 19.000 -0.277 0.000 1.239 53 A HN 0.667 nan 8.150 nan 0.000 0.435 54 S N 1.307 116.892 115.700 -0.192 0.000 2.552 54 S HA 0.672 5.141 4.470 -0.001 0.000 0.314 54 S C -0.719 173.844 174.600 -0.062 0.000 1.099 54 S CA -0.204 57.919 58.200 -0.127 0.000 1.070 54 S CB 0.604 63.777 63.200 -0.046 0.000 0.998 54 S HN 0.537 nan 8.310 nan 0.000 0.474 55 I N 4.041 124.573 120.570 -0.063 0.000 2.509 55 I HA 0.388 4.557 4.170 -0.001 0.000 0.293 55 I C -2.548 173.607 176.117 0.064 0.000 1.020 55 I CA -2.666 58.653 61.300 0.031 0.000 1.088 55 I CB 2.124 40.133 38.000 0.015 0.000 1.267 55 I HN 0.313 nan 8.210 nan 0.000 0.430 56 P HA -0.113 nan 4.420 nan 0.000 0.261 56 P C -0.056 177.324 177.300 0.134 0.000 1.183 56 P CA 0.255 63.414 63.100 0.098 0.000 0.761 56 P CB 0.236 31.990 31.700 0.090 0.000 0.785 57 Y N 3.837 124.131 120.300 -0.010 0.000 2.352 57 Y HA -0.174 4.376 4.550 -0.001 0.000 0.292 57 Y C 2.223 178.111 175.900 -0.020 0.000 1.136 57 Y CA 1.928 60.011 58.100 -0.027 0.000 1.227 57 Y CB -0.618 37.822 38.460 -0.033 0.000 0.991 57 Y HN 0.363 nan 8.280 nan 0.000 0.545 58 S N -0.617 115.056 115.700 -0.045 0.000 2.423 58 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 58 S C 1.733 176.252 174.600 -0.136 0.000 1.014 58 S CA 1.226 59.350 58.200 -0.127 0.000 0.965 58 S CB -0.913 62.275 63.200 -0.021 0.000 0.785 58 S HN 0.476 nan 8.310 nan 0.000 0.495 59 L N 0.464 121.656 121.223 -0.050 0.000 2.610 59 L HA 0.273 4.612 4.340 -0.001 0.000 0.232 59 L C 1.750 178.483 176.870 -0.228 0.000 1.149 59 L CA 0.198 55.029 54.840 -0.015 0.000 0.872 59 L CB 0.041 42.209 42.059 0.181 0.000 0.992 59 L HN 0.288 nan 8.230 nan 0.000 0.447 60 V N -2.755 116.950 119.914 -0.348 0.000 3.380 60 V HA 0.010 4.129 4.120 -0.001 0.000 0.277 60 V C 1.955 177.746 176.094 -0.506 0.000 1.590 60 V CA 0.550 62.578 62.300 -0.453 0.000 1.019 60 V CB 1.145 32.952 31.823 -0.026 0.000 0.828 60 V HN 0.223 nan 8.190 nan 0.000 0.427 61 S N 0.922 116.218 115.700 -0.673 0.000 2.409 61 S HA -0.304 4.166 4.470 -0.001 0.000 0.237 61 S C 1.700 176.128 174.600 -0.288 0.000 1.060 61 S CA 2.026 59.826 58.200 -0.667 0.000 1.052 61 S CB -0.152 62.713 63.200 -0.560 0.000 0.871 61 S HN 0.595 nan 8.310 nan 0.000 0.465 62 Q N -0.758 118.854 119.800 -0.313 0.000 2.356 62 Q HA 0.236 4.575 4.340 -0.001 0.000 0.205 62 Q C 0.057 176.136 176.000 0.132 0.000 0.901 62 Q CA 0.167 55.916 55.803 -0.091 0.000 0.938 62 Q CB 0.061 28.763 28.738 -0.061 0.000 1.081 62 Q HN 0.664 nan 8.270 nan 0.000 0.517 63 Y N -0.312 120.017 120.300 0.048 0.000 2.334 63 Y HA 0.543 5.092 4.550 -0.001 0.000 0.325 63 Y C 1.243 177.197 175.900 0.090 0.000 1.308 63 Y CA -1.145 57.001 58.100 0.077 0.000 1.389 63 Y CB 0.784 39.313 38.460 0.115 0.000 1.328 63 Y HN -0.101 nan 8.280 nan 0.000 0.532 64 G N 0.232 109.185 108.800 0.254 0.000 2.441 64 G HA2 0.236 4.195 3.960 -0.001 0.000 0.334 64 G HA3 0.236 4.195 3.960 -0.001 0.000 0.334 64 G C 0.223 175.213 174.900 0.149 0.000 1.161 64 G CA -0.773 44.427 45.100 0.166 0.000 0.935 64 G HN 0.762 nan 8.290 nan 0.000 0.488 65 K N -0.021 120.434 120.400 0.091 0.000 2.089 65 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 65 K C 2.579 179.150 176.600 -0.048 0.000 1.048 65 K CA 2.518 58.792 56.287 -0.021 0.000 0.926 65 K CB -0.173 32.202 32.500 -0.208 0.000 0.714 65 K HN 0.488 nan 8.250 nan 0.000 0.448 66 S N 0.512 116.196 115.700 -0.025 0.000 2.356 66 S HA -0.181 4.288 4.470 -0.001 0.000 0.223 66 S C 1.771 176.379 174.600 0.014 0.000 1.032 66 S CA 1.369 59.555 58.200 -0.023 0.000 1.005 66 S CB -0.470 62.723 63.200 -0.012 0.000 0.867 66 S HN 0.426 nan 8.310 nan 0.000 0.449 67 E N 1.398 121.628 120.200 0.049 0.000 2.038 67 E HA -0.109 4.241 4.350 -0.001 0.000 0.195 67 E C 2.093 178.771 176.600 0.131 0.000 1.000 67 E CA 1.600 58.042 56.400 0.070 0.000 0.803 67 E CB -0.479 29.258 29.700 0.062 0.000 0.750 67 E HN 0.522 nan 8.360 nan 0.000 0.448 68 I N 1.181 121.855 120.570 0.172 0.000 2.208 68 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 68 I C 2.588 178.726 176.117 0.034 0.000 1.097 68 I CA 1.605 63.003 61.300 0.163 0.000 1.363 68 I CB -0.532 37.579 38.000 0.184 0.000 1.051 68 I HN 0.267 nan 8.210 nan 0.000 0.413 69 T N -1.645 112.913 114.554 0.007 0.000 2.894 69 T HA -0.015 4.334 4.350 -0.001 0.000 0.258 69 T C 1.334 176.016 174.700 -0.031 0.000 1.043 69 T CA 1.341 63.412 62.100 -0.048 0.000 1.141 69 T CB -0.460 68.347 68.868 -0.103 0.000 0.873 69 T HN 0.375 nan 8.240 nan 0.000 0.449 70 N N 0.560 119.260 118.700 -0.001 0.000 2.294 70 N HA 0.201 4.940 4.740 -0.001 0.000 0.186 70 N C 0.345 175.874 175.510 0.031 0.000 1.107 70 N CA -0.036 53.017 53.050 0.005 0.000 0.884 70 N CB 0.800 39.286 38.487 -0.001 0.000 1.030 70 N HN 0.188 nan 8.380 nan 0.000 0.482 71 S N -0.158 115.581 115.700 0.066 0.000 2.901 71 S HA 0.182 4.651 4.470 -0.001 0.000 0.248 71 S C 0.076 174.756 174.600 0.133 0.000 1.021 71 S CA -0.585 57.657 58.200 0.071 0.000 1.090 71 S CB -0.152 63.069 63.200 0.036 0.000 1.039 71 S HN 0.193 nan 8.310 nan 0.000 0.514 72 F N 2.513 122.436 119.950 -0.047 0.000 2.075 72 F HA -0.097 4.429 4.527 -0.001 0.000 0.297 72 F C 1.613 177.484 175.800 0.119 0.000 1.113 72 F CA 1.478 59.476 58.000 -0.005 0.000 1.218 72 F CB -0.452 38.484 39.000 -0.106 0.000 0.984 72 F HN 0.283 nan 8.300 nan 0.000 0.472 73 Y N 1.170 121.433 120.300 -0.061 0.000 2.109 73 Y HA -0.171 4.378 4.550 -0.001 0.000 0.285 73 Y C 2.470 178.286 175.900 -0.141 0.000 1.131 73 Y CA 1.261 59.249 58.100 -0.186 0.000 1.121 73 Y CB -1.336 37.103 38.460 -0.034 0.000 0.987 73 Y HN -0.035 nan 8.280 nan 0.000 0.495 74 K N -0.222 120.245 120.400 0.112 0.000 2.032 74 K HA -0.221 4.099 4.320 -0.001 0.000 0.218 74 K C 1.948 178.520 176.600 -0.046 0.000 1.054 74 K CA 2.305 58.606 56.287 0.023 0.000 0.941 74 K CB -1.427 31.086 32.500 0.023 0.000 0.720 74 K HN 0.323 nan 8.250 nan 0.000 0.449 75 T N 2.295 116.811 114.554 -0.063 0.000 2.788 75 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 75 T C 1.886 176.435 174.700 -0.252 0.000 1.044 75 T CA 0.875 62.862 62.100 -0.189 0.000 1.139 75 T CB -0.212 68.530 68.868 -0.211 0.000 0.867 75 T HN -0.010 nan 8.240 nan 0.000 0.454 76 L N 1.106 122.235 121.223 -0.156 0.000 2.017 76 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 76 L C 2.390 179.198 176.870 -0.103 0.000 1.073 76 L CA 1.759 56.542 54.840 -0.095 0.000 0.745 76 L CB -0.791 41.127 42.059 -0.235 0.000 0.894 76 L HN 0.263 nan 8.230 nan 0.000 0.432 77 E N -1.244 118.884 120.200 -0.119 0.000 2.046 77 E HA -0.127 4.223 4.350 -0.001 0.000 0.190 77 E C 2.167 178.702 176.600 -0.107 0.000 0.982 77 E CA 0.917 57.248 56.400 -0.116 0.000 0.800 77 E CB -0.213 29.431 29.700 -0.092 0.000 0.756 77 E HN 0.523 nan 8.360 nan 0.000 0.449 78 A N 1.070 123.830 122.820 -0.101 0.000 2.032 78 A HA -0.254 4.066 4.320 -0.001 0.000 0.221 78 A C 1.810 179.331 177.584 -0.105 0.000 1.165 78 A CA 1.646 53.625 52.037 -0.097 0.000 0.645 78 A CB -0.127 18.816 19.000 -0.095 0.000 0.807 78 A HN 0.066 nan 8.150 nan 0.000 0.453 79 K N -1.610 118.718 120.400 -0.119 0.000 2.362 79 K HA 0.036 4.355 4.320 -0.001 0.000 0.203 79 K C 2.090 178.673 176.600 -0.028 0.000 1.198 79 K CA 0.872 57.113 56.287 -0.076 0.000 0.908 79 K CB 0.002 32.427 32.500 -0.126 0.000 1.236 79 K HN 0.512 nan 8.250 nan 0.000 0.487 80 S N 0.751 116.444 115.700 -0.012 0.000 2.507 80 S HA 0.012 4.481 4.470 -0.001 0.000 0.235 80 S C 1.256 175.710 174.600 -0.243 0.000 0.988 80 S CA 0.573 58.772 58.200 -0.002 0.000 0.944 80 S CB -0.446 62.802 63.200 0.080 0.000 0.762 80 S HN 0.444 nan 8.310 nan 0.000 0.526 81 G N 1.186 109.825 108.800 -0.268 0.000 2.367 81 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.295 81 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.295 81 G C -0.285 174.213 174.900 -0.669 0.000 1.019 81 G CA 0.302 45.180 45.100 -0.370 0.000 1.224 81 G HN 0.826 nan 8.290 nan 0.000 0.510 82 H N -1.113 117.725 119.070 -0.387 0.000 3.037 82 H HA 0.574 5.129 4.556 -0.001 0.000 0.336 82 H C -0.626 174.430 175.328 -0.453 0.000 1.323 82 H CA -1.159 54.543 56.048 -0.578 0.000 1.159 82 H CB 1.243 30.197 29.762 -1.347 0.000 1.882 82 H HN 0.111 nan 8.280 nan 0.000 0.535 83 K N 1.660 121.961 120.400 -0.164 0.000 2.221 83 K HA 0.384 4.703 4.320 -0.001 0.000 0.258 83 K C -0.376 176.268 176.600 0.074 0.000 0.944 83 K CA -0.639 55.606 56.287 -0.069 0.000 0.823 83 K CB 2.100 34.576 32.500 -0.040 0.000 1.113 83 K HN 0.475 nan 8.250 nan 0.000 0.431 84 I N 2.895 123.501 120.570 0.060 0.000 2.671 84 I HA -0.066 4.103 4.170 -0.001 0.000 0.285 84 I C 1.345 177.537 176.117 0.125 0.000 1.148 84 I CA 0.375 61.752 61.300 0.128 0.000 1.386 84 I CB 0.136 38.097 38.000 -0.066 0.000 1.406 84 I HN 0.700 nan 8.210 nan 0.000 0.540 85 G N 5.579 114.500 108.800 0.202 0.000 3.137 85 G HA2 0.200 4.159 3.960 -0.001 0.000 0.163 85 G HA3 0.200 4.159 3.960 -0.001 0.000 0.163 85 G C -0.071 174.870 174.900 0.068 0.000 1.602 85 G CA -0.330 44.790 45.100 0.034 0.000 1.067 85 G HN 0.627 nan 8.290 nan 0.000 0.568 86 H N -0.760 118.407 119.070 0.161 0.000 2.671 86 H HA 0.446 5.001 4.556 -0.001 0.000 0.372 86 H C 0.428 175.891 175.328 0.225 0.000 1.227 86 H CA 0.385 56.512 56.048 0.132 0.000 1.426 86 H CB 1.089 30.873 29.762 0.037 0.000 1.480 86 H HN 0.552 nan 8.280 nan 0.000 0.611 87 S N 0.983 116.873 115.700 0.317 0.000 2.627 87 S HA 0.494 4.963 4.470 -0.001 0.000 0.283 87 S C -1.070 173.656 174.600 0.210 0.000 1.127 87 S CA -1.140 57.214 58.200 0.257 0.000 0.863 87 S CB 2.153 65.442 63.200 0.147 0.000 1.121 87 S HN 0.875 nan 8.310 nan 0.000 0.479 88 N N -0.060 118.759 118.700 0.198 0.000 2.329 88 N HA 0.582 5.322 4.740 -0.001 0.000 0.282 88 N C -1.700 173.887 175.510 0.129 0.000 1.198 88 N CA -0.711 52.426 53.050 0.146 0.000 0.790 88 N CB 1.658 40.222 38.487 0.128 0.000 1.579 88 N HN 0.755 nan 8.380 nan 0.000 0.475 89 Q N -0.284 119.580 119.800 0.108 0.000 2.389 89 Q HA 0.610 4.949 4.340 -0.001 0.000 0.277 89 Q C -1.445 174.586 176.000 0.051 0.000 1.082 89 Q CA -0.870 54.993 55.803 0.100 0.000 0.810 89 Q CB 2.743 31.565 28.738 0.140 0.000 1.374 89 Q HN 0.712 nan 8.270 nan 0.000 0.422 90 T N 2.260 116.835 114.554 0.036 0.000 2.890 90 T HA 0.528 4.877 4.350 -0.001 0.000 0.295 90 T C -0.544 174.141 174.700 -0.024 0.000 0.993 90 T CA -0.419 61.685 62.100 0.007 0.000 0.979 90 T CB 0.375 69.261 68.868 0.029 0.000 0.967 90 T HN 0.352 nan 8.240 nan 0.000 0.441 91 I N 3.592 124.116 120.570 -0.077 0.000 2.336 91 I HA 0.562 4.731 4.170 -0.001 0.000 0.292 91 I C 0.530 176.605 176.117 -0.071 0.000 0.991 91 I CA -0.412 60.815 61.300 -0.121 0.000 1.227 91 I CB 1.326 39.167 38.000 -0.264 0.000 1.366 91 I HN 0.692 nan 8.210 nan 0.000 0.466 92 S N 4.417 120.094 115.700 -0.039 0.000 2.720 92 S HA 0.910 5.380 4.470 -0.001 0.000 0.287 92 S C -0.839 173.758 174.600 -0.004 0.000 1.168 92 S CA -0.923 57.265 58.200 -0.020 0.000 0.832 92 S CB 2.069 65.266 63.200 -0.006 0.000 1.166 92 S HN 0.693 nan 8.310 nan 0.000 0.493 93 A N 0.404 123.224 122.820 0.000 0.000 2.342 93 A HA 0.856 5.175 4.320 -0.001 0.000 0.323 93 A C -0.962 176.629 177.584 0.011 0.000 1.125 93 A CA -0.774 51.269 52.037 0.011 0.000 0.785 93 A CB 1.141 20.144 19.000 0.006 0.000 1.221 93 A HN 1.051 nan 8.150 nan 0.000 0.463 94 V N 2.191 122.114 119.914 0.016 0.000 3.049 94 V HA 0.306 4.425 4.120 -0.001 0.000 0.309 94 V C -0.525 175.574 176.094 0.008 0.000 1.148 94 V CA -0.808 61.498 62.300 0.009 0.000 0.990 94 V CB 2.233 34.060 31.823 0.007 0.000 1.039 94 V HN 1.020 nan 8.190 nan 0.000 0.430 95 Q N 1.880 121.680 119.800 0.001 0.000 2.327 95 Q HA 0.575 4.914 4.340 -0.001 0.000 0.254 95 Q C 0.164 176.157 176.000 -0.011 0.000 0.952 95 Q CA -0.247 55.554 55.803 -0.003 0.000 0.884 95 Q CB 1.211 29.945 28.738 -0.007 0.000 1.224 95 Q HN 0.900 nan 8.270 nan 0.000 0.422 96 A N 2.292 125.103 122.820 -0.014 0.000 2.488 96 A HA 0.221 4.540 4.320 -0.001 0.000 0.249 96 A C 0.522 178.079 177.584 -0.045 0.000 1.083 96 A CA -0.223 51.795 52.037 -0.031 0.000 0.768 96 A CB 0.106 19.089 19.000 -0.028 0.000 1.017 96 A HN 0.764 nan 8.150 nan 0.000 0.496 97 S N 1.470 117.132 115.700 -0.064 0.000 2.608 97 S HA 0.103 4.572 4.470 -0.001 0.000 0.261 97 S C 1.042 175.582 174.600 -0.100 0.000 1.314 97 S CA 0.435 58.589 58.200 -0.076 0.000 0.992 97 S CB 0.745 63.894 63.200 -0.085 0.000 0.935 97 S HN 0.831 nan 8.310 nan 0.000 0.564 98 E N 0.139 120.279 120.200 -0.100 0.000 2.058 98 E HA -0.281 4.068 4.350 -0.001 0.000 0.194 98 E C 1.995 178.487 176.600 -0.181 0.000 0.997 98 E CA 1.611 57.942 56.400 -0.115 0.000 0.801 98 E CB -0.297 29.343 29.700 -0.099 0.000 0.746 98 E HN 0.745 nan 8.360 nan 0.000 0.450 99 Q N 0.931 120.597 119.800 -0.223 0.000 2.002 99 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 99 Q C 2.086 177.792 176.000 -0.491 0.000 0.988 99 Q CA 1.982 57.554 55.803 -0.386 0.000 0.843 99 Q CB -0.456 28.101 28.738 -0.301 0.000 0.908 99 Q HN 0.448 nan 8.270 nan 0.000 0.420 100 I N 0.162 120.551 120.570 -0.302 0.000 2.493 100 I HA -0.246 3.923 4.170 -0.001 0.000 0.254 100 I C 2.086 178.121 176.117 -0.136 0.000 1.160 100 I CA 0.835 62.001 61.300 -0.223 0.000 1.445 100 I CB -0.363 37.522 38.000 -0.192 0.000 1.086 100 I HN 0.329 nan 8.210 nan 0.000 0.433 101 A N 0.549 123.289 122.820 -0.134 0.000 1.858 101 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 101 A C 2.189 179.721 177.584 -0.086 0.000 1.190 101 A CA 1.791 53.777 52.037 -0.084 0.000 0.617 101 A CB -0.610 18.344 19.000 -0.076 0.000 0.827 101 A HN 0.441 nan 8.150 nan 0.000 0.443 102 E N -1.166 118.932 120.200 -0.169 0.000 2.038 102 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 102 E C 1.929 178.489 176.600 -0.066 0.000 1.000 102 E CA 1.730 58.035 56.400 -0.159 0.000 0.803 102 E CB -0.431 29.097 29.700 -0.285 0.000 0.750 102 E HN 0.751 nan 8.360 nan 0.000 0.448 103 Y N 0.390 120.643 120.300 -0.077 0.000 2.181 103 Y HA -0.114 4.435 4.550 -0.001 0.000 0.288 103 Y C 2.086 177.972 175.900 -0.024 0.000 1.146 103 Y CA 0.841 58.911 58.100 -0.050 0.000 1.164 103 Y CB -0.292 38.080 38.460 -0.146 0.000 0.982 103 Y HN 0.018 nan 8.280 nan 0.000 0.515 104 L N -0.112 121.180 121.223 0.115 0.000 2.592 104 L HA 0.056 4.396 4.340 -0.001 0.000 0.227 104 L C 0.037 176.944 176.870 0.063 0.000 1.127 104 L CA 0.291 55.166 54.840 0.060 0.000 0.884 104 L CB -0.292 41.783 42.059 0.027 0.000 1.065 104 L HN 0.186 nan 8.230 nan 0.000 0.457 105 E N 1.436 121.674 120.200 0.063 0.000 2.246 105 E HA -0.214 4.135 4.350 -0.001 0.000 0.211 105 E C -0.301 176.324 176.600 0.042 0.000 1.278 105 E CA 0.641 57.077 56.400 0.059 0.000 0.694 105 E CB -1.871 27.885 29.700 0.093 0.000 1.166 105 E HN 0.656 nan 8.360 nan 0.000 0.370 106 I N -4.201 116.382 120.570 0.021 0.000 3.493 106 I HA 0.555 4.724 4.170 -0.001 0.000 0.315 106 I C -0.693 175.423 176.117 -0.001 0.000 1.202 106 I CA -1.515 59.795 61.300 0.016 0.000 0.943 106 I CB 1.711 39.724 38.000 0.022 0.000 1.349 106 I HN -0.195 nan 8.210 nan 0.000 0.480 107 K N 1.413 121.811 120.400 -0.003 0.000 2.138 107 K HA 0.457 4.776 4.320 -0.001 0.000 0.263 107 K C -0.600 175.988 176.600 -0.020 0.000 0.965 107 K CA -0.836 55.443 56.287 -0.012 0.000 0.868 107 K CB 2.091 34.588 32.500 -0.006 0.000 1.083 107 K HN 0.490 nan 8.250 nan 0.000 0.443 108 R N 0.196 120.678 120.500 -0.031 0.000 2.587 108 R HA -0.119 4.220 4.340 -0.001 0.000 0.268 108 R C 0.936 177.224 176.300 -0.021 0.000 0.978 108 R CA 2.205 58.285 56.100 -0.034 0.000 1.097 108 R CB -0.218 30.059 30.300 -0.038 0.000 0.917 108 R HN 0.940 nan 8.270 nan 0.000 0.414 109 G N 2.272 111.061 108.800 -0.019 0.000 2.284 109 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.230 109 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.230 109 G C -0.216 174.681 174.900 -0.004 0.000 1.021 109 G CA 0.156 45.250 45.100 -0.011 0.000 0.619 109 G HN 0.678 nan 8.290 nan 0.000 0.510 110 D N 1.411 121.810 120.400 -0.002 0.000 2.378 110 D HA 0.535 5.174 4.640 -0.001 0.000 0.238 110 D C 0.859 177.167 176.300 0.014 0.000 1.180 110 D CA 0.885 54.890 54.000 0.008 0.000 0.895 110 D CB 0.888 41.695 40.800 0.012 0.000 1.192 110 D HN 0.825 nan 8.370 nan 0.000 0.438 111 A N 1.990 124.824 122.820 0.024 0.000 2.354 111 A HA 0.391 4.710 4.320 -0.001 0.000 0.281 111 A C -0.330 177.282 177.584 0.047 0.000 1.174 111 A CA -0.359 51.696 52.037 0.030 0.000 0.828 111 A CB 0.085 19.104 19.000 0.031 0.000 1.099 111 A HN 0.362 nan 8.150 nan 0.000 0.516 112 I N 3.063 123.661 120.570 0.045 0.000 2.433 112 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 112 I C -0.463 175.704 176.117 0.084 0.000 1.001 112 I CA -0.662 60.677 61.300 0.066 0.000 1.119 112 I CB 1.526 39.548 38.000 0.037 0.000 1.289 112 I HN 0.624 nan 8.210 nan 0.000 0.438 113 L N 7.402 128.714 121.223 0.148 0.000 2.265 113 L HA 0.441 4.780 4.340 -0.001 0.000 0.288 113 L C 0.028 177.017 176.870 0.199 0.000 1.058 113 L CA -0.047 54.891 54.840 0.163 0.000 0.809 113 L CB 0.522 42.715 42.059 0.222 0.000 1.179 113 L HN 0.582 nan 8.230 nan 0.000 0.429 114 R N 4.006 124.569 120.500 0.106 0.000 2.393 114 R HA 0.738 5.077 4.340 -0.001 0.000 0.310 114 R C -1.723 174.620 176.300 0.071 0.000 0.968 114 R CA -0.619 55.527 56.100 0.076 0.000 0.867 114 R CB 1.411 31.730 30.300 0.031 0.000 1.124 114 R HN 0.547 nan 8.270 nan 0.000 0.450 115 V N 5.272 125.243 119.914 0.095 0.000 2.444 115 V HA 0.507 4.626 4.120 -0.001 0.000 0.294 115 V C -0.212 175.910 176.094 0.047 0.000 1.022 115 V CA -0.831 61.522 62.300 0.087 0.000 0.850 115 V CB 1.689 33.646 31.823 0.223 0.000 0.992 115 V HN 0.762 nan 8.190 nan 0.000 0.426 116 R N 3.662 124.191 120.500 0.049 0.000 2.514 116 R HA 0.682 5.021 4.340 -0.001 0.000 0.301 116 R C -0.770 175.596 176.300 0.109 0.000 0.962 116 R CA -0.614 55.521 56.100 0.059 0.000 0.882 116 R CB 2.479 32.848 30.300 0.115 0.000 1.143 116 R HN 0.838 nan 8.270 nan 0.000 0.452 117 Q N 2.026 121.896 119.800 0.118 0.000 2.315 117 Q HA 0.426 4.765 4.340 -0.001 0.000 0.273 117 Q C -1.749 174.326 176.000 0.125 0.000 1.053 117 Q CA -0.736 55.139 55.803 0.121 0.000 0.817 117 Q CB 2.350 31.151 28.738 0.105 0.000 1.326 117 Q HN 0.368 nan 8.270 nan 0.000 0.423 118 V N 2.470 122.412 119.914 0.047 0.000 2.513 118 V HA 0.616 4.735 4.120 -0.001 0.000 0.299 118 V C -0.554 175.346 176.094 -0.323 0.000 1.035 118 V CA -0.508 61.688 62.300 -0.173 0.000 0.889 118 V CB 1.836 33.510 31.823 -0.250 0.000 0.988 118 V HN 0.854 nan 8.190 nan 0.000 0.440 119 S N 2.957 118.262 115.700 -0.658 0.000 2.536 119 S HA 0.835 5.304 4.470 -0.001 0.000 0.298 119 S C -1.413 172.596 174.600 -0.985 0.000 1.083 119 S CA -0.525 57.288 58.200 -0.646 0.000 0.995 119 S CB 1.488 64.236 63.200 -0.753 0.000 1.058 119 S HN 0.556 nan 8.310 nan 0.000 0.488 120 Y N 0.189 120.394 120.300 -0.160 0.000 2.570 120 Y HA 0.595 5.144 4.550 -0.001 0.000 0.345 120 Y C -0.326 175.720 175.900 0.242 0.000 1.014 120 Y CA -1.189 56.917 58.100 0.009 0.000 1.063 120 Y CB 0.768 39.246 38.460 0.032 0.000 1.272 120 Y HN 0.490 nan 8.280 nan 0.000 0.477 121 F N 0.979 121.164 119.950 0.392 0.000 2.444 121 F HA 0.124 4.650 4.527 -0.001 0.000 0.331 121 F C 1.642 177.478 175.800 0.061 0.000 1.167 121 F CA -0.630 57.444 58.000 0.124 0.000 1.262 121 F CB 0.569 39.515 39.000 -0.090 0.000 1.196 121 F HN 0.635 nan 8.300 nan 0.000 0.583 122 E N 0.517 120.846 120.200 0.214 0.000 2.284 122 E HA -0.289 4.061 4.350 -0.001 0.000 0.200 122 E C 1.073 177.709 176.600 0.060 0.000 1.008 122 E CA 1.543 57.970 56.400 0.045 0.000 0.829 122 E CB -0.309 29.396 29.700 0.008 0.000 0.744 122 E HN 0.544 nan 8.360 nan 0.000 0.491 123 N N -0.760 118.018 118.700 0.130 0.000 2.314 123 N HA 0.045 4.784 4.740 -0.001 0.000 0.200 123 N C 0.989 176.565 175.510 0.111 0.000 1.135 123 N CA 0.746 53.858 53.050 0.103 0.000 0.835 123 N CB 0.762 39.315 38.487 0.109 0.000 0.989 123 N HN 0.125 nan 8.380 nan 0.000 0.478 124 G N -0.622 108.257 108.800 0.132 0.000 2.199 124 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.254 124 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.254 124 G C -0.290 174.751 174.900 0.236 0.000 0.982 124 G CA 0.263 45.435 45.100 0.121 0.000 0.632 124 G HN 0.478 nan 8.290 nan 0.000 0.529 125 L N 2.977 124.343 121.223 0.239 0.000 2.361 125 L HA 0.592 4.931 4.340 -0.001 0.000 0.278 125 L C -1.817 175.121 176.870 0.113 0.000 1.113 125 L CA -2.002 52.951 54.840 0.188 0.000 0.849 125 L CB 0.446 42.611 42.059 0.178 0.000 1.155 125 L HN -0.085 nan 8.230 nan 0.000 0.452 126 P HA 0.033 nan 4.420 nan 0.000 0.265 126 P C -0.585 176.568 177.300 -0.245 0.000 1.193 126 P CA 0.409 63.313 63.100 -0.326 0.000 0.765 126 P CB 0.198 31.729 31.700 -0.281 0.000 0.823 127 F N -0.056 119.622 119.950 -0.453 0.000 2.838 127 F HA 0.543 5.069 4.527 -0.001 0.000 0.329 127 F C -0.135 175.626 175.800 -0.064 0.000 1.116 127 F CA -0.368 57.438 58.000 -0.323 0.000 1.155 127 F CB 0.613 39.202 39.000 -0.685 0.000 1.106 127 F HN 0.164 nan 8.300 nan 0.000 0.538 128 E N 0.628 120.553 120.200 -0.458 0.000 2.388 128 E HA 0.231 4.581 4.350 -0.001 0.000 0.289 128 E C -2.393 174.111 176.600 -0.159 0.000 0.944 128 E CA -0.726 55.524 56.400 -0.250 0.000 0.792 128 E CB 2.230 31.680 29.700 -0.417 0.000 1.239 128 E HN 0.139 nan 8.360 nan 0.000 0.412 129 Y N 4.299 124.482 120.300 -0.194 0.000 2.332 129 Y HA 0.500 5.049 4.550 -0.001 0.000 0.326 129 Y C -1.873 173.952 175.900 -0.126 0.000 0.978 129 Y CA -0.756 57.246 58.100 -0.163 0.000 1.205 129 Y CB 0.956 39.335 38.460 -0.134 0.000 1.131 129 Y HN 0.226 nan 8.280 nan 0.000 0.462 130 V N 7.261 127.048 119.914 -0.213 0.000 2.540 130 V HA 0.651 4.770 4.120 -0.001 0.000 0.302 130 V C -0.834 175.072 176.094 -0.312 0.000 1.035 130 V CA -0.938 61.200 62.300 -0.269 0.000 0.873 130 V CB 2.051 33.805 31.823 -0.114 0.000 0.992 130 V HN 0.653 nan 8.190 nan 0.000 0.428 131 R N 2.060 122.352 120.500 -0.346 0.000 2.473 131 R HA 0.669 5.009 4.340 -0.001 0.000 0.303 131 R C -0.894 175.277 176.300 -0.214 0.000 1.002 131 R CA -0.366 55.571 56.100 -0.273 0.000 0.884 131 R CB 2.087 32.183 30.300 -0.341 0.000 1.173 131 R HN 0.724 nan 8.270 nan 0.000 0.464 132 T N 2.058 116.504 114.554 -0.179 0.000 2.856 132 T HA 0.337 4.686 4.350 -0.001 0.000 0.283 132 T C -0.762 173.775 174.700 -0.272 0.000 1.008 132 T CA -0.654 61.270 62.100 -0.293 0.000 0.997 132 T CB 1.930 70.560 68.868 -0.396 0.000 0.992 132 T HN 0.375 nan 8.240 nan 0.000 0.454 133 Q N 1.861 121.478 119.800 -0.306 0.000 2.347 133 Q HA 0.426 4.766 4.340 -0.001 0.000 0.265 133 Q C -1.665 174.163 176.000 -0.287 0.000 1.024 133 Q CA -0.552 55.148 55.803 -0.171 0.000 0.731 133 Q CB 0.924 29.653 28.738 -0.014 0.000 1.245 133 Q HN 0.638 nan 8.270 nan 0.000 0.472 134 Y N 0.693 120.933 120.300 -0.100 0.000 2.323 134 Y HA 0.527 5.076 4.550 -0.001 0.000 0.331 134 Y C 0.471 176.351 175.900 -0.032 0.000 1.092 134 Y CA -0.980 57.016 58.100 -0.173 0.000 1.150 134 Y CB 1.472 39.702 38.460 -0.383 0.000 1.200 134 Y HN 0.635 nan 8.280 nan 0.000 0.472 135 A N 2.309 125.211 122.820 0.136 0.000 2.537 135 A HA 0.265 4.585 4.320 -0.001 0.000 0.260 135 A C 1.543 179.240 177.584 0.187 0.000 1.082 135 A CA 0.507 52.622 52.037 0.130 0.000 0.765 135 A CB -0.506 18.556 19.000 0.105 0.000 1.019 135 A HN 1.121 nan 8.150 nan 0.000 0.507 136 G N 2.136 111.024 108.800 0.147 0.000 2.476 136 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.218 136 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.218 136 G C 1.908 176.883 174.900 0.125 0.000 1.164 136 G CA 1.508 46.694 45.100 0.142 0.000 0.768 136 G HN 1.304 nan 8.290 nan 0.000 0.560 137 S N 0.151 115.910 115.700 0.098 0.000 2.447 137 S HA 0.023 4.492 4.470 -0.001 0.000 0.233 137 S C 2.043 176.700 174.600 0.095 0.000 1.006 137 S CA 0.814 59.060 58.200 0.076 0.000 0.957 137 S CB -0.135 63.102 63.200 0.062 0.000 0.773 137 S HN 0.457 nan 8.310 nan 0.000 0.507 138 R N -0.655 119.929 120.500 0.141 0.000 2.393 138 R HA 0.422 4.761 4.340 -0.001 0.000 0.244 138 R C -0.786 175.667 176.300 0.254 0.000 0.920 138 R CA -0.121 56.079 56.100 0.165 0.000 1.076 138 R CB 0.202 30.599 30.300 0.161 0.000 1.119 138 R HN 0.474 nan 8.270 nan 0.000 0.524 139 F N 0.675 120.649 119.950 0.040 0.000 2.613 139 F HA 0.392 4.918 4.527 -0.001 0.000 0.310 139 F C -1.361 174.393 175.800 -0.076 0.000 1.085 139 F CA -0.953 57.048 58.000 0.002 0.000 0.945 139 F CB 1.952 40.962 39.000 0.016 0.000 1.298 139 F HN -0.271 nan 8.300 nan 0.000 0.455 140 E N 4.293 123.782 120.200 -1.184 0.000 2.275 140 E HA 0.227 4.576 4.350 -0.001 0.000 0.270 140 E C -1.880 173.795 176.600 -1.541 0.000 0.882 140 E CA -0.561 55.184 56.400 -1.092 0.000 0.758 140 E CB 2.607 31.794 29.700 -0.855 0.000 1.195 140 E HN 0.519 nan 8.360 nan 0.000 0.419 141 F N 2.997 122.314 119.950 -1.055 0.000 2.405 141 F HA 0.347 4.874 4.527 -0.001 0.000 0.355 141 F C -0.904 174.570 175.800 -0.543 0.000 1.121 141 F CA -0.681 56.951 58.000 -0.614 0.000 1.112 141 F CB 0.429 39.312 39.000 -0.195 0.000 1.126 141 F HN 0.304 nan 8.300 nan 0.000 0.481 142 Y N 6.803 126.915 120.300 -0.313 0.000 2.383 142 Y HA 0.366 4.915 4.550 -0.001 0.000 0.344 142 Y C -0.206 175.624 175.900 -0.117 0.000 0.986 142 Y CA -0.759 57.239 58.100 -0.169 0.000 1.175 142 Y CB 0.481 38.829 38.460 -0.187 0.000 1.152 142 Y HN 0.400 nan 8.280 nan 0.000 0.511 143 L N 3.284 124.599 121.223 0.153 0.000 2.490 143 L HA -0.011 4.328 4.340 -0.001 0.000 0.274 143 L C 0.448 177.377 176.870 0.099 0.000 1.201 143 L CA 0.391 55.331 54.840 0.167 0.000 0.869 143 L CB 0.170 42.315 42.059 0.143 0.000 1.123 143 L HN 0.552 nan 8.230 nan 0.000 0.484 144 E N 3.803 124.054 120.200 0.085 0.000 2.366 144 E HA 0.059 4.409 4.350 -0.001 0.000 0.266 144 E C -0.130 176.500 176.600 0.049 0.000 1.015 144 E CA -0.223 56.208 56.400 0.052 0.000 0.906 144 E CB 0.455 30.187 29.700 0.054 0.000 0.979 144 E HN 0.202 nan 8.360 nan 0.000 0.443 145 K N 0.000 120.421 120.400 0.034 0.000 2.780 145 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 145 K CA 0.000 56.305 56.287 0.029 0.000 0.838 145 K CB 0.000 32.511 32.500 0.018 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543