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 1evx_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASHLCH DATA SEQUENCE NTRCHNPLHL CWESLDDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.637 177.584 0.088 0.000 1.274 2 A CA 0.000 52.102 52.037 0.108 0.000 0.836 2 A CB 0.000 19.113 19.000 0.189 0.000 0.831 3 L N 2.674 123.938 121.223 0.068 0.000 2.334 3 L HA 0.497 4.833 4.340 -0.006 0.000 0.277 3 L C 0.998 177.874 176.870 0.010 0.000 1.075 3 L CA -0.111 54.734 54.840 0.009 0.000 0.804 3 L CB 1.641 43.667 42.059 -0.055 0.000 1.174 3 L HN 0.696 nan 8.230 nan 0.000 0.438 4 T N -1.750 112.803 114.554 -0.001 0.000 2.788 4 T HA 0.113 4.460 4.350 -0.006 0.000 0.287 4 T C 1.031 175.718 174.700 -0.022 0.000 1.007 4 T CA -0.726 61.371 62.100 -0.005 0.000 1.005 4 T CB 0.725 69.589 68.868 -0.006 0.000 1.012 4 T HN 0.477 nan 8.240 nan 0.000 0.530 5 N N 0.728 119.414 118.700 -0.024 0.000 2.223 5 N HA -0.064 4.673 4.740 -0.006 0.000 0.185 5 N C 2.138 177.616 175.510 -0.053 0.000 1.016 5 N CA 1.430 54.456 53.050 -0.041 0.000 0.863 5 N CB -0.959 37.508 38.487 -0.034 0.000 0.983 5 N HN 0.822 nan 8.380 nan 0.000 0.429 6 A N 1.032 123.827 122.820 -0.041 0.000 1.930 6 A HA -0.127 4.189 4.320 -0.006 0.000 0.217 6 A C 2.161 179.716 177.584 -0.048 0.000 1.175 6 A CA 1.089 53.101 52.037 -0.042 0.000 0.627 6 A CB -0.467 18.516 19.000 -0.028 0.000 0.815 6 A HN 0.297 nan 8.150 nan 0.000 0.443 7 Q N -0.652 119.123 119.800 -0.043 0.000 2.119 7 Q HA -0.081 4.255 4.340 -0.006 0.000 0.201 7 Q C 1.978 177.934 176.000 -0.074 0.000 0.972 7 Q CA 1.401 57.178 55.803 -0.044 0.000 0.847 7 Q CB -0.279 28.439 28.738 -0.034 0.000 0.903 7 Q HN 0.731 nan 8.270 nan 0.000 0.433 8 I N 0.562 121.075 120.570 -0.095 0.000 2.226 8 I HA -0.301 3.865 4.170 -0.006 0.000 0.245 8 I C 2.103 178.107 176.117 -0.190 0.000 1.100 8 I CA 1.035 62.239 61.300 -0.160 0.000 1.374 8 I CB -0.166 37.741 38.000 -0.154 0.000 1.057 8 I HN 0.214 nan 8.210 nan 0.000 0.413 9 L N 0.298 121.436 121.223 -0.142 0.000 2.079 9 L HA -0.242 4.094 4.340 -0.006 0.000 0.210 9 L C 2.797 179.595 176.870 -0.120 0.000 1.081 9 L CA 1.407 56.164 54.840 -0.139 0.000 0.752 9 L CB -0.764 41.235 42.059 -0.101 0.000 0.896 9 L HN 0.277 nan 8.230 nan 0.000 0.433 10 A N -0.524 122.243 122.820 -0.088 0.000 1.972 10 A HA -0.123 4.193 4.320 -0.006 0.000 0.219 10 A C 2.309 179.862 177.584 -0.052 0.000 1.169 10 A CA 1.513 53.517 52.037 -0.055 0.000 0.635 10 A CB -0.623 18.358 19.000 -0.031 0.000 0.810 10 A HN 0.214 nan 8.150 nan 0.000 0.446 11 V N 0.194 120.050 119.914 -0.096 0.000 2.307 11 V HA -0.245 3.871 4.120 -0.006 0.000 0.245 11 V C 2.397 178.402 176.094 -0.148 0.000 1.045 11 V CA 1.964 64.203 62.300 -0.102 0.000 1.024 11 V CB -0.648 31.009 31.823 -0.277 0.000 0.651 11 V HN 0.581 nan 8.190 nan 0.000 0.449 12 I N 0.117 120.529 120.570 -0.262 0.000 2.286 12 I HA -0.230 3.936 4.170 -0.006 0.000 0.248 12 I C 2.238 178.296 176.117 -0.099 0.000 1.115 12 I CA 1.509 62.632 61.300 -0.296 0.000 1.392 12 I CB -0.475 37.310 38.000 -0.359 0.000 1.065 12 I HN 0.322 nan 8.210 nan 0.000 0.418 13 D N 0.368 120.720 120.400 -0.079 0.000 2.144 13 D HA -0.137 4.499 4.640 -0.006 0.000 0.200 13 D C 2.405 178.703 176.300 -0.004 0.000 0.978 13 D CA 1.814 55.789 54.000 -0.041 0.000 0.833 13 D CB -0.116 40.655 40.800 -0.049 0.000 0.961 13 D HN 0.350 nan 8.370 nan 0.000 0.470 14 S N -0.757 114.962 115.700 0.031 0.000 2.428 14 S HA -0.141 4.326 4.470 -0.006 0.000 0.230 14 S C 2.008 176.660 174.600 0.087 0.000 1.014 14 S CA 0.345 58.588 58.200 0.071 0.000 0.957 14 S CB -0.715 62.560 63.200 0.125 0.000 0.784 14 S HN 0.464 nan 8.310 nan 0.000 0.499 15 W N 2.250 123.429 121.300 -0.201 0.000 2.381 15 W HA 0.046 4.704 4.660 -0.004 0.000 0.301 15 W C 2.130 178.466 176.519 -0.305 0.000 1.205 15 W CA 1.517 58.606 57.345 -0.426 0.000 1.285 15 W CB -0.153 28.867 29.460 -0.734 0.000 1.133 15 W HN 0.306 nan 8.180 nan 0.000 0.521 16 E N -0.001 120.229 120.200 0.051 0.000 2.077 16 E HA -0.291 4.055 4.350 -0.006 0.000 0.193 16 E C 2.005 178.432 176.600 -0.288 0.000 0.989 16 E CA 1.592 57.901 56.400 -0.150 0.000 0.800 16 E CB -0.373 29.307 29.700 -0.033 0.000 0.746 16 E HN 0.474 nan 8.360 nan 0.000 0.452 17 E N 0.103 120.198 120.200 -0.174 0.000 2.077 17 E HA -0.156 4.190 4.350 -0.006 0.000 0.193 17 E C 1.864 178.341 176.600 -0.205 0.000 0.989 17 E CA 1.500 57.809 56.400 -0.153 0.000 0.800 17 E CB 0.164 29.821 29.700 -0.071 0.000 0.746 17 E HN 0.128 nan 8.360 nan 0.000 0.452 18 T N 0.340 114.761 114.554 -0.222 0.000 2.737 18 T HA -0.092 4.254 4.350 -0.006 0.000 0.265 18 T C 1.940 176.256 174.700 -0.640 0.000 1.038 18 T CA 1.154 63.117 62.100 -0.228 0.000 1.144 18 T CB -0.134 68.746 68.868 0.020 0.000 0.866 18 T HN 0.021 nan 8.240 nan 0.000 0.434 19 V N 1.610 120.877 119.914 -1.079 0.000 2.594 19 V HA -0.066 4.050 4.120 -0.006 0.000 0.253 19 V C 2.788 178.288 176.094 -0.991 0.000 1.069 19 V CA 1.710 62.924 62.300 -1.810 0.000 1.082 19 V CB -1.267 29.492 31.823 -1.773 0.000 0.680 19 V HN 0.607 nan 8.190 nan 0.000 0.469 20 G N -1.135 107.319 108.800 -0.577 0.000 2.509 20 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.218 20 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.218 20 G C 1.387 176.257 174.900 -0.051 0.000 1.124 20 G CA 0.253 45.191 45.100 -0.269 0.000 0.776 20 G HN 0.463 nan 8.290 nan 0.000 0.547 21 Q N -0.353 119.381 119.800 -0.110 0.000 2.319 21 Q HA 0.241 4.577 4.340 -0.006 0.000 0.202 21 Q C 0.382 176.473 176.000 0.151 0.000 0.896 21 Q CA -0.403 55.413 55.803 0.021 0.000 0.942 21 Q CB 0.121 28.865 28.738 0.009 0.000 1.083 21 Q HN 0.574 nan 8.270 nan 0.000 0.510 22 F N 2.645 122.545 119.950 -0.083 0.000 2.563 22 F HA 0.068 4.592 4.527 -0.005 0.000 0.363 22 F C -1.502 174.236 175.800 -0.104 0.000 1.123 22 F CA -2.062 55.864 58.000 -0.124 0.000 1.307 22 F CB 0.364 39.269 39.000 -0.158 0.000 1.115 22 F HN -0.114 nan 8.300 nan 0.000 0.592 23 P HA -0.012 nan 4.420 nan 0.000 0.265 23 P C -0.813 176.410 177.300 -0.128 0.000 1.193 23 P CA 0.015 63.077 63.100 -0.063 0.000 0.765 23 P CB 0.616 32.269 31.700 -0.078 0.000 0.823 24 V N 5.153 124.937 119.914 -0.216 0.000 2.439 24 V HA 0.298 4.414 4.120 -0.006 0.000 0.282 24 V C 0.380 176.401 176.094 -0.122 0.000 1.039 24 V CA -0.382 61.733 62.300 -0.308 0.000 0.913 24 V CB 1.097 32.634 31.823 -0.477 0.000 0.983 24 V HN 0.376 nan 8.190 nan 0.000 0.460 25 I N 3.736 124.278 120.570 -0.047 0.000 2.362 25 I HA 0.338 4.504 4.170 -0.006 0.000 0.289 25 I C 0.208 176.401 176.117 0.126 0.000 0.994 25 I CA -0.057 61.256 61.300 0.022 0.000 1.158 25 I CB 1.757 39.756 38.000 -0.001 0.000 1.315 25 I HN 0.521 nan 8.210 nan 0.000 0.451 26 T N 6.561 121.141 114.554 0.043 0.000 2.744 26 T HA 0.519 4.865 4.350 -0.006 0.000 0.291 26 T C -0.351 174.323 174.700 -0.042 0.000 0.957 26 T CA -0.357 61.684 62.100 -0.098 0.000 1.002 26 T CB 0.491 69.283 68.868 -0.127 0.000 0.919 26 T HN 0.699 nan 8.240 nan 0.000 0.468 27 H N -0.217 118.722 119.070 -0.218 0.000 2.980 27 H HA 0.591 5.143 4.556 -0.007 0.000 0.367 27 H C -1.150 174.119 175.328 -0.099 0.000 1.206 27 H CA -1.147 54.782 56.048 -0.198 0.000 1.126 27 H CB 0.984 30.689 29.762 -0.095 0.000 1.838 27 H HN 0.622 nan 8.280 nan 0.000 0.552 28 H N 0.289 119.353 119.070 -0.010 0.000 2.467 28 H HA 0.535 5.088 4.556 -0.005 0.000 0.331 28 H C -0.296 175.034 175.328 0.003 0.000 1.120 28 H CA -0.978 55.042 56.048 -0.048 0.000 1.270 28 H CB 2.017 31.769 29.762 -0.017 0.000 1.466 28 H HN 0.586 nan 8.280 nan 0.000 0.504 29 V N 0.493 120.470 119.914 0.105 0.000 3.078 29 V HA 0.540 4.656 4.120 -0.006 0.000 0.311 29 V C -2.888 173.228 176.094 0.036 0.000 1.138 29 V CA -2.780 59.565 62.300 0.075 0.000 1.007 29 V CB 2.390 34.248 31.823 0.059 0.000 1.045 29 V HN 0.574 nan 8.190 nan 0.000 0.432 30 P HA 0.415 nan 4.420 nan 0.000 0.280 30 P C 0.095 177.396 177.300 0.002 0.000 1.244 30 P CA -0.148 62.962 63.100 0.017 0.000 0.784 30 P CB 1.499 33.217 31.700 0.030 0.000 0.913 31 L N 1.504 122.720 121.223 -0.010 0.000 2.616 31 L HA 0.401 4.738 4.340 -0.006 0.000 0.229 31 L C 1.079 177.928 176.870 -0.036 0.000 1.110 31 L CA 0.255 55.084 54.840 -0.019 0.000 0.884 31 L CB -0.259 41.791 42.059 -0.016 0.000 1.115 31 L HN 0.687 nan 8.230 nan 0.000 0.481 32 G N -0.978 107.798 108.800 -0.040 0.000 2.674 32 G HA2 0.207 4.163 3.960 -0.006 0.000 0.686 32 G HA3 0.207 4.163 3.960 -0.006 0.000 0.686 32 G C 0.438 175.324 174.900 -0.024 0.000 1.195 32 G CA -0.520 44.541 45.100 -0.065 0.000 0.776 32 G HN 0.365 nan 8.290 nan 0.000 0.654 33 G N -0.644 108.154 108.800 -0.004 0.000 2.187 33 G HA2 0.330 4.286 3.960 -0.006 0.000 0.261 33 G HA3 0.330 4.286 3.960 -0.006 0.000 0.261 33 G C 2.014 176.924 174.900 0.018 0.000 1.000 33 G CA 1.281 46.389 45.100 0.014 0.000 0.718 33 G HN 3.135 nan 8.290 nan 0.000 0.519 34 G N -2.007 106.806 108.800 0.022 0.000 2.195 34 G HA2 -0.061 3.895 3.960 -0.006 0.000 0.246 34 G HA3 -0.061 3.895 3.960 -0.006 0.000 0.246 34 G C 0.480 175.381 174.900 0.003 0.000 0.984 34 G CA 0.597 45.708 45.100 0.018 0.000 0.633 34 G HN 1.726 nan 8.290 nan 0.000 0.525 35 L N 1.438 122.659 121.223 -0.004 0.000 2.380 35 L HA 0.615 4.952 4.340 -0.006 0.000 0.273 35 L C 0.314 177.169 176.870 -0.024 0.000 1.138 35 L CA -0.167 54.663 54.840 -0.016 0.000 0.832 35 L CB 0.938 42.987 42.059 -0.016 0.000 1.124 35 L HN 0.223 nan 8.230 nan 0.000 0.454 36 Q N 3.163 122.937 119.800 -0.044 0.000 2.266 36 Q HA 0.687 5.024 4.340 -0.006 0.000 0.261 36 Q C -0.309 175.640 176.000 -0.085 0.000 0.985 36 Q CA -0.384 55.380 55.803 -0.065 0.000 0.873 36 Q CB 1.996 30.669 28.738 -0.107 0.000 1.306 36 Q HN 0.904 nan 8.270 nan 0.000 0.447 37 G N 0.233 108.991 108.800 -0.070 0.000 2.733 37 G HA2 0.644 4.601 3.960 -0.006 0.000 0.288 37 G HA3 0.644 4.601 3.960 -0.006 0.000 0.288 37 G C -1.190 173.688 174.900 -0.037 0.000 1.373 37 G CA -0.359 44.705 45.100 -0.059 0.000 0.895 37 G HN 0.392 nan 8.290 nan 0.000 0.479 38 T N 0.586 115.129 114.554 -0.018 0.000 2.829 38 T HA 0.664 5.010 4.350 -0.006 0.000 0.280 38 T C -0.418 174.191 174.700 -0.152 0.000 0.999 38 T CA -0.235 61.846 62.100 -0.032 0.000 0.983 38 T CB 1.263 70.150 68.868 0.032 0.000 0.968 38 T HN 0.312 nan 8.240 nan 0.000 0.446 39 L N 2.385 123.367 121.223 -0.402 0.000 2.370 39 L HA 0.533 4.869 4.340 -0.006 0.000 0.266 39 L C -0.914 175.709 176.870 -0.411 0.000 1.002 39 L CA -1.027 53.631 54.840 -0.303 0.000 0.818 39 L CB 2.063 43.898 42.059 -0.374 0.000 1.325 39 L HN 0.745 nan 8.230 nan 0.000 0.418 40 H N 0.368 119.568 119.070 0.217 0.000 2.725 40 H HA 0.307 4.859 4.556 -0.007 0.000 0.283 40 H C -0.855 174.665 175.328 0.320 0.000 1.110 40 H CA -0.360 55.803 56.048 0.192 0.000 1.289 40 H CB 1.039 30.876 29.762 0.126 0.000 1.400 40 H HN 0.437 nan 8.280 nan 0.000 0.493 41 C N 3.173 122.736 119.300 0.437 0.000 2.388 41 C HA 0.238 4.694 4.460 -0.006 0.000 0.362 41 C C -0.247 174.881 174.990 0.230 0.000 1.266 41 C CA -0.607 58.665 59.018 0.422 0.000 2.028 41 C CB -0.813 27.181 27.740 0.422 0.000 2.440 41 C HN 0.712 nan 8.230 nan 0.000 0.547 42 Y N 1.962 122.326 120.300 0.106 0.000 2.593 42 Y HA 0.322 4.869 4.550 -0.004 0.000 0.331 42 Y C 0.682 176.700 175.900 0.196 0.000 0.986 42 Y CA -0.262 57.903 58.100 0.108 0.000 1.262 42 Y CB 0.152 38.617 38.460 0.007 0.000 1.098 42 Y HN 0.642 nan 8.280 nan 0.000 0.506 43 E N 3.498 123.802 120.200 0.173 0.000 2.227 43 E HA 0.267 4.614 4.350 -0.006 0.000 0.282 43 E C -0.386 175.969 176.600 -0.408 0.000 1.015 43 E CA -0.772 55.630 56.400 0.004 0.000 0.823 43 E CB 2.115 31.789 29.700 -0.042 0.000 1.081 43 E HN 0.573 nan 8.360 nan 0.000 0.396 44 I N 4.093 124.227 120.570 -0.728 0.000 2.648 44 I HA 0.059 4.225 4.170 -0.006 0.000 0.284 44 I C -2.160 173.483 176.117 -0.789 0.000 1.153 44 I CA -1.855 58.545 61.300 -1.500 0.000 1.426 44 I CB 0.759 37.818 38.000 -1.569 0.000 1.381 44 I HN 0.285 nan 8.210 nan 0.000 0.571 45 P HA -0.094 nan 4.420 nan 0.000 0.269 45 P C 0.232 177.532 177.300 0.000 0.000 1.211 45 P CA -0.240 62.701 63.100 -0.265 0.000 0.781 45 P CB 0.453 31.991 31.700 -0.270 0.000 0.877 46 L N 0.525 121.769 121.223 0.035 0.000 2.270 46 L HA 0.218 4.555 4.340 -0.006 0.000 0.210 46 L C 0.986 177.989 176.870 0.223 0.000 1.104 46 L CA 0.994 55.939 54.840 0.176 0.000 0.804 46 L CB -1.447 40.666 42.059 0.090 0.000 0.937 46 L HN 0.378 nan 8.230 nan 0.000 0.450 47 A N -1.511 121.302 122.820 -0.011 0.000 2.515 47 A HA 0.792 5.108 4.320 -0.006 0.000 0.296 47 A C -0.385 176.788 177.584 -0.685 0.000 1.094 47 A CA -0.200 51.726 52.037 -0.186 0.000 0.718 47 A CB 0.837 19.780 19.000 -0.096 0.000 1.307 47 A HN 0.082 nan 8.150 nan 0.000 0.408 48 A N 1.778 124.092 122.820 -0.844 0.000 2.540 48 A HA 0.529 4.845 4.320 -0.006 0.000 0.239 48 A C -2.121 175.223 177.584 -0.401 0.000 1.061 48 A CA -0.474 51.065 52.037 -0.830 0.000 0.758 48 A CB -0.914 17.871 19.000 -0.358 0.000 0.991 48 A HN 0.544 nan 8.150 nan 0.000 0.502 49 P HA 0.315 nan 4.420 nan 0.000 0.282 49 P C -0.514 176.607 177.300 -0.298 0.000 1.262 49 P CA -0.003 62.943 63.100 -0.258 0.000 0.773 49 P CB 0.261 31.906 31.700 -0.093 0.000 0.879 50 Y N 1.594 121.888 120.300 -0.010 0.000 2.448 50 Y HA 0.355 4.902 4.550 -0.005 0.000 0.289 50 Y C 1.661 177.543 175.900 -0.030 0.000 1.114 50 Y CA 0.987 59.024 58.100 -0.105 0.000 1.235 50 Y CB -0.234 38.240 38.460 0.024 0.000 1.045 50 Y HN 0.655 nan 8.280 nan 0.000 0.554 51 G N -0.563 108.403 108.800 0.277 0.000 2.528 51 G HA2 -0.018 3.939 3.960 -0.006 0.000 0.681 51 G HA3 -0.018 3.939 3.960 -0.006 0.000 0.681 51 G C -1.187 173.973 174.900 0.434 0.000 1.340 51 G CA -1.017 44.284 45.100 0.336 0.000 0.855 51 G HN -0.058 nan 8.290 nan 0.000 0.649 52 V N 1.887 121.989 119.914 0.314 0.000 2.625 52 V HA 0.329 4.445 4.120 -0.006 0.000 0.305 52 V C 2.057 178.311 176.094 0.266 0.000 1.055 52 V CA 2.321 64.765 62.300 0.241 0.000 1.209 52 V CB 0.431 32.352 31.823 0.162 0.000 0.877 52 V HN 2.838 nan 8.190 nan 0.000 0.489 53 G N 4.179 113.030 108.800 0.086 0.000 2.225 53 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.254 53 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.254 53 G C -0.094 174.702 174.900 -0.173 0.000 0.988 53 G CA 0.060 45.022 45.100 -0.229 0.000 0.625 53 G HN 0.544 nan 8.290 nan 0.000 0.527 54 F N 1.538 121.637 119.950 0.248 0.000 2.399 54 F HA 0.754 5.278 4.527 -0.005 0.000 0.334 54 F C 0.611 176.529 175.800 0.197 0.000 1.097 54 F CA 0.156 58.319 58.000 0.271 0.000 1.076 54 F CB 2.135 41.285 39.000 0.250 0.000 1.162 54 F HN 0.490 nan 8.300 nan 0.000 0.495 55 A N 2.673 125.680 122.820 0.312 0.000 2.604 55 A HA 0.515 4.831 4.320 -0.006 0.000 0.295 55 A C -1.163 176.475 177.584 0.090 0.000 1.067 55 A CA -1.091 51.034 52.037 0.147 0.000 0.683 55 A CB 1.310 20.412 19.000 0.170 0.000 1.281 55 A HN 0.661 nan 8.150 nan 0.000 0.407 56 K N 0.395 120.762 120.400 -0.054 0.000 2.355 56 K HA 0.184 4.500 4.320 -0.006 0.000 0.270 56 K C -0.470 176.095 176.600 -0.058 0.000 1.003 56 K CA 0.170 56.385 56.287 -0.120 0.000 0.957 56 K CB 0.339 32.781 32.500 -0.096 0.000 0.939 56 K HN 0.587 nan 8.250 nan 0.000 0.482 57 N N 1.004 119.621 118.700 -0.139 0.000 2.687 57 N HA 0.226 4.963 4.740 -0.006 0.000 0.275 57 N C -0.838 174.611 175.510 -0.101 0.000 1.789 57 N CA 0.460 53.477 53.050 -0.054 0.000 0.806 57 N CB 0.680 39.188 38.487 0.034 0.000 1.256 57 N HN 0.820 nan 8.380 nan 0.000 0.500 58 G N 1.203 109.934 108.800 -0.115 0.000 2.409 58 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.421 58 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.421 58 G C -1.878 172.928 174.900 -0.157 0.000 1.259 58 G CA -0.367 44.669 45.100 -0.106 0.000 1.011 58 G HN 0.222 nan 8.290 nan 0.000 0.497 59 P HA 0.003 nan 4.420 nan 0.000 0.212 59 P C 1.340 178.518 177.300 -0.204 0.000 1.174 59 P CA 2.946 65.974 63.100 -0.121 0.000 0.934 59 P CB 0.039 31.691 31.700 -0.079 0.000 0.791 60 T N -0.392 113.997 114.554 -0.276 0.000 3.487 60 T HA 0.244 4.590 4.350 -0.006 0.000 0.287 60 T C -0.115 174.105 174.700 -0.800 0.000 1.004 60 T CA -0.504 61.327 62.100 -0.449 0.000 0.977 60 T CB -0.482 68.278 68.868 -0.179 0.000 1.180 60 T HN -0.120 nan 8.240 nan 0.000 0.490 61 R N 0.489 120.487 120.500 -0.837 0.000 2.854 61 R HA 0.625 4.961 4.340 -0.006 0.000 0.271 61 R C -1.107 174.766 176.300 -0.711 0.000 0.994 61 R CA -0.686 55.056 56.100 -0.597 0.000 0.945 61 R CB 1.689 31.917 30.300 -0.120 0.000 1.194 61 R HN 0.353 nan 8.270 nan 0.000 0.476 62 W N 0.754 122.176 121.300 0.203 0.000 3.032 62 W HA 0.355 5.011 4.660 -0.007 0.000 0.341 62 W C -0.392 176.282 176.519 0.259 0.000 1.202 62 W CA -0.682 56.764 57.345 0.168 0.000 1.132 62 W CB 1.857 31.410 29.460 0.156 0.000 1.465 62 W HN 0.501 nan 8.180 nan 0.000 0.576 63 Q N 0.484 120.574 119.800 0.482 0.000 2.416 63 Q HA 0.490 4.826 4.340 -0.006 0.000 0.281 63 Q C -2.012 174.212 176.000 0.375 0.000 1.067 63 Q CA -1.016 55.033 55.803 0.409 0.000 0.809 63 Q CB 3.017 31.909 28.738 0.256 0.000 1.418 63 Q HN 0.374 nan 8.270 nan 0.000 0.411 64 Y N 1.393 121.815 120.300 0.203 0.000 2.330 64 Y HA 0.480 5.026 4.550 -0.007 0.000 0.336 64 Y C -0.976 175.041 175.900 0.194 0.000 1.036 64 Y CA -0.504 57.603 58.100 0.012 0.000 1.125 64 Y CB 1.505 39.985 38.460 0.033 0.000 1.194 64 Y HN 0.744 nan 8.280 nan 0.000 0.469 65 K N 6.320 126.530 120.400 -0.318 0.000 2.397 65 K HA 0.632 4.948 4.320 -0.006 0.000 0.253 65 K C -1.425 175.001 176.600 -0.290 0.000 0.932 65 K CA -0.837 55.317 56.287 -0.222 0.000 0.795 65 K CB 1.054 33.471 32.500 -0.137 0.000 1.159 65 K HN 0.639 nan 8.250 nan 0.000 0.424 66 R N 2.100 122.539 120.500 -0.101 0.000 2.621 66 R HA 0.327 4.663 4.340 -0.006 0.000 0.284 66 R C -1.215 175.114 176.300 0.049 0.000 0.998 66 R CA -0.833 55.264 56.100 -0.006 0.000 0.895 66 R CB 2.275 32.677 30.300 0.170 0.000 1.195 66 R HN 0.699 nan 8.270 nan 0.000 0.450 67 T N 3.762 118.339 114.554 0.038 0.000 2.743 67 T HA 0.560 4.906 4.350 -0.006 0.000 0.292 67 T C 0.341 175.097 174.700 0.094 0.000 0.972 67 T CA -0.326 61.807 62.100 0.054 0.000 0.967 67 T CB 0.552 69.425 68.868 0.008 0.000 0.926 67 T HN 0.318 nan 8.240 nan 0.000 0.459 68 I N 3.746 124.414 120.570 0.164 0.000 2.410 68 I HA 0.323 4.489 4.170 -0.006 0.000 0.286 68 I C -0.053 176.132 176.117 0.113 0.000 1.009 68 I CA -0.855 60.524 61.300 0.131 0.000 1.111 68 I CB 1.300 39.375 38.000 0.126 0.000 1.262 68 I HN 0.506 nan 8.210 nan 0.000 0.443 69 N N 5.901 124.641 118.700 0.066 0.000 2.738 69 N HA -0.212 4.525 4.740 -0.006 0.000 0.249 69 N C 0.385 175.918 175.510 0.039 0.000 1.047 69 N CA 0.698 53.777 53.050 0.049 0.000 0.707 69 N CB -0.544 37.976 38.487 0.055 0.000 0.937 69 N HN 0.701 nan 8.380 nan 0.000 0.545 70 Q N -4.663 115.154 119.800 0.028 0.000 2.258 70 Q HA -0.191 4.145 4.340 -0.006 0.000 0.167 70 Q C -0.175 175.817 176.000 -0.014 0.000 0.586 70 Q CA 1.471 57.278 55.803 0.006 0.000 1.398 70 Q CB -1.696 27.042 28.738 0.001 0.000 1.415 70 Q HN 0.469 nan 8.270 nan 0.000 0.903 71 V N 1.672 121.583 119.914 -0.005 0.000 2.432 71 V HA 0.355 4.471 4.120 -0.006 0.000 0.275 71 V C 0.775 176.772 176.094 -0.162 0.000 1.043 71 V CA -0.554 61.687 62.300 -0.097 0.000 0.925 71 V CB 1.790 33.551 31.823 -0.104 0.000 0.985 71 V HN 0.020 nan 8.190 nan 0.000 0.466 72 V N 5.801 125.566 119.914 -0.249 0.000 2.455 72 V HA 0.277 4.394 4.120 -0.006 0.000 0.273 72 V C 0.079 175.884 176.094 -0.481 0.000 1.045 72 V CA -0.281 61.870 62.300 -0.249 0.000 0.976 72 V CB 0.176 31.892 31.823 -0.179 0.000 0.993 72 V HN 0.794 nan 8.190 nan 0.000 0.475 73 H N 5.692 124.566 119.070 -0.326 0.000 2.489 73 H HA 0.616 5.169 4.556 -0.007 0.000 0.343 73 H C -0.429 174.345 175.328 -0.923 0.000 1.086 73 H CA -0.714 54.939 56.048 -0.659 0.000 1.198 73 H CB 1.990 31.298 29.762 -0.756 0.000 1.490 73 H HN 0.620 nan 8.280 nan 0.000 0.504 74 R N 2.500 122.495 120.500 -0.841 0.000 2.628 74 R HA 0.456 4.792 4.340 -0.006 0.000 0.288 74 R C -1.026 174.938 176.300 -0.560 0.000 0.980 74 R CA -0.894 54.875 56.100 -0.552 0.000 0.891 74 R CB 2.431 32.594 30.300 -0.227 0.000 1.188 74 R HN 0.464 nan 8.270 nan 0.000 0.450 75 W N 0.577 121.956 121.300 0.133 0.000 3.033 75 W HA 0.393 5.048 4.660 -0.007 0.000 0.336 75 W C 0.102 176.745 176.519 0.207 0.000 1.173 75 W CA -1.353 56.083 57.345 0.151 0.000 1.185 75 W CB 2.111 31.639 29.460 0.113 0.000 1.425 75 W HN 0.823 nan 8.180 nan 0.000 0.536 76 G N 0.853 109.928 108.800 0.458 0.000 2.380 76 G HA2 0.163 4.120 3.960 -0.006 0.000 0.242 76 G HA3 0.163 4.120 3.960 -0.006 0.000 0.242 76 G C 1.060 176.258 174.900 0.498 0.000 1.298 76 G CA 0.356 45.720 45.100 0.439 0.000 0.878 76 G HN 0.512 nan 8.290 nan 0.000 0.542 77 S N 1.680 117.731 115.700 0.585 0.000 2.402 77 S HA -0.231 4.235 4.470 -0.006 0.000 0.233 77 S C 1.647 176.653 174.600 0.677 0.000 1.030 77 S CA 1.857 60.493 58.200 0.726 0.000 1.003 77 S CB -0.420 63.330 63.200 0.917 0.000 0.813 77 S HN 0.730 nan 8.310 nan 0.000 0.477 78 H N 1.003 120.412 119.070 0.564 0.000 2.551 78 H HA 0.175 4.727 4.556 -0.007 0.000 0.266 78 H C 2.439 177.876 175.328 0.181 0.000 0.964 78 H CA 1.195 57.457 56.048 0.356 0.000 1.180 78 H CB 0.009 29.878 29.762 0.177 0.000 1.408 78 H HN 0.720 nan 8.280 nan 0.000 0.563 79 T N -2.196 112.504 114.554 0.243 0.000 3.067 79 T HA -0.041 4.305 4.350 -0.006 0.000 0.261 79 T C 2.061 176.474 174.700 -0.478 0.000 1.110 79 T CA 0.537 62.655 62.100 0.030 0.000 1.113 79 T CB -0.614 68.392 68.868 0.230 0.000 0.917 79 T HN 0.090 nan 8.240 nan 0.000 0.499 80 V N 2.897 122.356 119.914 -0.759 0.000 2.317 80 V HA -0.111 4.005 4.120 -0.006 0.000 0.251 80 V C -0.168 175.175 176.094 -1.251 0.000 1.065 80 V CA 1.994 63.577 62.300 -1.195 0.000 1.049 80 V CB -1.721 29.020 31.823 -1.804 0.000 0.651 80 V HN 0.439 nan 8.190 nan 0.000 0.450 81 P HA -0.115 nan 4.420 nan 0.000 0.221 81 P C 0.887 177.423 177.300 -1.274 0.000 1.145 81 P CA 1.407 63.687 63.100 -1.366 0.000 0.795 81 P CB -0.141 30.642 31.700 -1.527 0.000 0.775 82 F N -2.254 117.217 119.950 -0.799 0.000 2.647 82 F HA 0.255 4.778 4.527 -0.007 0.000 0.300 82 F C 1.626 176.966 175.800 -0.768 0.000 1.106 82 F CA -0.203 57.257 58.000 -0.900 0.000 1.313 82 F CB -0.945 37.074 39.000 -1.635 0.000 1.007 82 F HN -0.233 nan 8.300 nan 0.000 0.536 83 L N -0.121 120.791 121.223 -0.518 0.000 2.353 83 L HA -0.137 4.199 4.340 -0.006 0.000 0.220 83 L C 1.775 178.531 176.870 -0.190 0.000 1.133 83 L CA 1.075 55.708 54.840 -0.345 0.000 0.798 83 L CB -0.285 41.502 42.059 -0.453 0.000 0.922 83 L HN 0.353 nan 8.230 nan 0.000 0.445 84 L N -1.129 119.979 121.223 -0.191 0.000 2.607 84 L HA 0.131 4.467 4.340 -0.006 0.000 0.228 84 L C 0.705 177.551 176.870 -0.040 0.000 1.123 84 L CA -0.057 54.723 54.840 -0.100 0.000 0.890 84 L CB 0.149 42.141 42.059 -0.111 0.000 1.103 84 L HN 0.188 nan 8.230 nan 0.000 0.468 85 E N 0.789 120.967 120.200 -0.036 0.000 2.283 85 E HA 0.324 4.670 4.350 -0.006 0.000 0.267 85 E C -2.165 174.538 176.600 0.171 0.000 1.045 85 E CA -2.121 54.318 56.400 0.065 0.000 0.884 85 E CB 0.192 29.937 29.700 0.075 0.000 1.106 85 E HN -0.106 nan 8.360 nan 0.000 0.408 86 P HA -0.025 nan 4.420 nan 0.000 0.267 86 P C 0.112 177.601 177.300 0.315 0.000 1.200 86 P CA 0.146 63.356 63.100 0.182 0.000 0.772 86 P CB 0.367 32.138 31.700 0.118 0.000 0.855 87 D N 0.117 120.666 120.400 0.249 0.000 2.340 87 D HA 0.016 4.652 4.640 -0.006 0.000 0.217 87 D C -0.306 175.999 176.300 0.008 0.000 1.081 87 D CA -0.158 54.003 54.000 0.268 0.000 0.842 87 D CB -0.719 40.251 40.800 0.284 0.000 0.934 87 D HN 0.483 nan 8.370 nan 0.000 0.511 88 N N -0.833 117.859 118.700 -0.012 0.000 2.591 88 N HA 0.525 5.261 4.740 -0.006 0.000 0.263 88 N C -1.801 173.674 175.510 -0.057 0.000 1.308 88 N CA -1.055 51.951 53.050 -0.074 0.000 0.837 88 N CB 1.847 40.312 38.487 -0.036 0.000 1.548 88 N HN 0.021 nan 8.380 nan 0.000 0.493 89 I N -0.055 120.469 120.570 -0.077 0.000 2.722 89 I HA 0.451 4.617 4.170 -0.006 0.000 0.292 89 I C -0.923 175.165 176.117 -0.047 0.000 1.267 89 I CA -0.190 61.079 61.300 -0.052 0.000 1.036 89 I CB 1.798 39.760 38.000 -0.063 0.000 1.281 89 I HN 0.884 nan 8.210 nan 0.000 0.423 90 N N 4.899 123.582 118.700 -0.028 0.000 2.708 90 N HA -0.203 4.533 4.740 -0.006 0.000 0.249 90 N C 0.874 176.368 175.510 -0.026 0.000 1.097 90 N CA 0.992 54.028 53.050 -0.023 0.000 0.710 90 N CB -0.847 37.625 38.487 -0.025 0.000 1.032 90 N HN 1.321 nan 8.380 nan 0.000 0.551 91 G N -1.132 107.653 108.800 -0.025 0.000 2.168 91 G HA2 -0.378 3.579 3.960 -0.006 0.000 0.263 91 G HA3 -0.378 3.579 3.960 -0.006 0.000 0.263 91 G C -0.026 174.853 174.900 -0.035 0.000 0.977 91 G CA 1.080 46.166 45.100 -0.024 0.000 0.659 91 G HN 0.449 nan 8.290 nan 0.000 0.533 92 K N 0.770 121.138 120.400 -0.052 0.000 2.164 92 K HA 0.602 4.918 4.320 -0.006 0.000 0.258 92 K C 0.356 176.891 176.600 -0.108 0.000 0.951 92 K CA -0.408 55.836 56.287 -0.071 0.000 0.844 92 K CB 1.347 33.802 32.500 -0.075 0.000 1.099 92 K HN 0.059 nan 8.250 nan 0.000 0.435 93 T N 1.681 116.167 114.554 -0.113 0.000 2.888 93 T HA 0.038 4.384 4.350 -0.006 0.000 0.301 93 T C 0.108 174.627 174.700 -0.302 0.000 1.001 93 T CA -0.303 61.702 62.100 -0.159 0.000 1.147 93 T CB -0.011 68.793 68.868 -0.106 0.000 0.931 93 T HN 0.513 nan 8.240 nan 0.000 0.541 94 C N 4.053 123.051 119.300 -0.504 0.000 2.601 94 C HA 0.596 5.052 4.460 -0.006 0.000 0.409 94 C C 1.320 175.619 174.990 -1.152 0.000 1.293 94 C CA -0.667 57.764 59.018 -0.980 0.000 2.101 94 C CB -0.440 26.285 27.740 -1.691 0.000 2.639 94 C HN 1.030 nan 8.230 nan 0.000 0.592 95 T N 0.014 114.018 114.554 -0.917 0.000 2.907 95 T HA 0.698 5.044 4.350 -0.006 0.000 0.292 95 T C -0.475 174.081 174.700 -0.241 0.000 1.043 95 T CA -0.607 61.198 62.100 -0.491 0.000 1.003 95 T CB 1.575 70.322 68.868 -0.202 0.000 1.084 95 T HN 0.924 nan 8.240 nan 0.000 0.483 96 A N 2.046 124.968 122.820 0.171 0.000 2.410 96 A HA 0.541 4.858 4.320 -0.006 0.000 0.292 96 A C 0.619 178.177 177.584 -0.043 0.000 1.232 96 A CA -0.445 51.748 52.037 0.259 0.000 0.893 96 A CB -0.655 18.571 19.000 0.376 0.000 1.131 96 A HN 0.886 nan 8.150 nan 0.000 0.530 97 S N 2.354 118.001 115.700 -0.089 0.000 2.457 97 S HA 0.391 4.857 4.470 -0.006 0.000 0.289 97 S C -0.365 174.127 174.600 -0.180 0.000 1.163 97 S CA -0.553 57.575 58.200 -0.119 0.000 1.078 97 S CB -0.018 63.117 63.200 -0.108 0.000 0.987 97 S HN 0.717 nan 8.310 nan 0.000 0.482 98 H N 5.205 124.205 119.070 -0.118 0.000 2.911 98 H HA 0.270 4.822 4.556 -0.006 0.000 0.273 98 H C 0.963 176.093 175.328 -0.331 0.000 1.157 98 H CA -0.217 55.744 56.048 -0.145 0.000 1.402 98 H CB 0.412 30.092 29.762 -0.136 0.000 1.463 98 H HN 0.544 nan 8.280 nan 0.000 0.475 99 L N 1.878 123.017 121.223 -0.141 0.000 2.275 99 L HA -0.163 4.173 4.340 -0.006 0.000 0.215 99 L C 1.831 178.525 176.870 -0.293 0.000 1.119 99 L CA 0.779 55.470 54.840 -0.249 0.000 0.790 99 L CB -0.242 41.755 42.059 -0.104 0.000 0.919 99 L HN 0.733 nan 8.230 nan 0.000 0.443 100 C N -3.325 115.876 119.300 -0.166 0.000 2.673 100 C HA 0.152 4.608 4.460 -0.006 0.000 0.264 100 C C 1.283 176.331 174.990 0.097 0.000 1.304 100 C CA -0.473 58.513 59.018 -0.053 0.000 1.727 100 C CB -0.826 26.909 27.740 -0.008 0.000 1.932 100 C HN 0.628 nan 8.230 nan 0.000 0.563 101 H N 0.594 119.706 119.070 0.070 0.000 2.899 101 H HA -0.155 4.397 4.556 -0.007 0.000 0.282 101 H C -0.253 175.030 175.328 -0.075 0.000 1.198 101 H CA 1.390 57.436 56.048 -0.003 0.000 1.140 101 H CB -2.015 27.729 29.762 -0.030 0.000 1.317 101 H HN 0.699 nan 8.280 nan 0.000 0.375 102 N N 0.985 119.677 118.700 -0.013 0.000 2.558 102 N HA 0.129 4.865 4.740 -0.006 0.000 0.242 102 N C 0.963 176.322 175.510 -0.252 0.000 0.979 102 N CA 0.221 53.238 53.050 -0.055 0.000 0.931 102 N CB 0.929 39.448 38.487 0.054 0.000 1.122 102 N HN 0.049 nan 8.380 nan 0.000 0.508 103 T N 2.539 116.910 114.554 -0.304 0.000 2.699 103 T HA -0.149 4.197 4.350 -0.006 0.000 0.268 103 T C 1.608 176.420 174.700 0.187 0.000 1.036 103 T CA 1.397 63.322 62.100 -0.292 0.000 1.147 103 T CB 0.058 68.935 68.868 0.015 0.000 0.862 103 T HN 0.499 nan 8.240 nan 0.000 0.446 104 R N -0.312 120.312 120.500 0.206 0.000 2.235 104 R HA 0.107 4.443 4.340 -0.006 0.000 0.213 104 R C 1.220 177.662 176.300 0.236 0.000 1.059 104 R CA -0.021 56.169 56.100 0.150 0.000 0.997 104 R CB -0.355 29.983 30.300 0.064 0.000 0.884 104 R HN 0.338 nan 8.270 nan 0.000 0.462 105 C N 0.871 120.345 119.300 0.290 0.000 2.632 105 C HA 0.083 4.539 4.460 -0.006 0.000 0.415 105 C C 0.721 175.977 174.990 0.444 0.000 1.332 105 C CA -0.324 58.924 59.018 0.383 0.000 1.874 105 C CB -0.146 27.828 27.740 0.390 0.000 2.596 105 C HN 0.477 nan 8.230 nan 0.000 0.590 106 H N 2.159 121.412 119.070 0.305 0.000 2.662 106 H HA 0.275 4.827 4.556 -0.007 0.000 0.268 106 H C 0.300 175.674 175.328 0.076 0.000 1.152 106 H CA -0.174 56.020 56.048 0.243 0.000 1.072 106 H CB -0.240 29.512 29.762 -0.016 0.000 1.660 106 H HN 0.644 nan 8.280 nan 0.000 0.584 107 N N 3.174 121.945 118.700 0.119 0.000 2.434 107 N HA -0.031 4.705 4.740 -0.006 0.000 0.268 107 N C -1.545 173.961 175.510 -0.007 0.000 1.256 107 N CA -1.508 51.453 53.050 -0.149 0.000 0.914 107 N CB 1.179 39.459 38.487 -0.346 0.000 1.088 107 N HN 0.150 nan 8.380 nan 0.000 0.478 108 P HA -0.119 nan 4.420 nan 0.000 0.222 108 P C 1.157 178.481 177.300 0.040 0.000 1.147 108 P CA 0.960 64.088 63.100 0.048 0.000 0.790 108 P CB 0.324 32.026 31.700 0.002 0.000 0.780 109 L N -1.413 119.805 121.223 -0.008 0.000 2.610 109 L HA -0.007 4.329 4.340 -0.006 0.000 0.232 109 L C 1.864 178.905 176.870 0.286 0.000 1.149 109 L CA 0.772 55.659 54.840 0.079 0.000 0.872 109 L CB -0.911 41.163 42.059 0.024 0.000 0.992 109 L HN 0.160 nan 8.230 nan 0.000 0.447 110 H N -1.161 117.967 119.070 0.096 0.000 2.784 110 H HA 0.357 4.909 4.556 -0.007 0.000 0.273 110 H C -0.067 175.313 175.328 0.087 0.000 1.112 110 H CA -0.401 55.711 56.048 0.107 0.000 1.162 110 H CB 0.877 30.734 29.762 0.158 0.000 1.586 110 H HN 0.158 nan 8.280 nan 0.000 0.548 111 L N 1.180 122.543 121.223 0.233 0.000 2.341 111 L HA 0.493 4.829 4.340 -0.006 0.000 0.267 111 L C -0.296 176.751 176.870 0.295 0.000 1.009 111 L CA -1.090 53.877 54.840 0.211 0.000 0.819 111 L CB 2.229 44.462 42.059 0.290 0.000 1.323 111 L HN 0.184 nan 8.230 nan 0.000 0.425 112 C N -1.433 117.944 119.300 0.127 0.000 3.080 112 C HA 0.550 5.006 4.460 -0.006 0.000 0.307 112 C C -1.126 173.650 174.990 -0.357 0.000 1.311 112 C CA -0.886 58.108 59.018 -0.041 0.000 1.533 112 C CB 1.943 29.664 27.740 -0.032 0.000 1.970 112 C HN 0.994 nan 8.230 nan 0.000 0.467 113 W N 2.983 123.762 121.300 -0.868 0.000 2.296 113 W HA 0.555 5.211 4.660 -0.007 0.000 0.316 113 W C -0.535 175.752 176.519 -0.386 0.000 1.022 113 W CA -0.095 56.738 57.345 -0.854 0.000 1.324 113 W CB 0.853 29.625 29.460 -1.147 0.000 1.227 113 W HN 1.022 nan 8.180 nan 0.000 0.409 114 E N 2.176 122.138 120.200 -0.397 0.000 2.437 114 E HA 0.317 4.663 4.350 -0.006 0.000 0.280 114 E C -0.897 175.503 176.600 -0.332 0.000 1.044 114 E CA -0.810 55.403 56.400 -0.312 0.000 0.826 114 E CB 1.221 30.822 29.700 -0.166 0.000 1.358 114 E HN 0.164 nan 8.360 nan 0.000 0.459 115 S N 0.411 115.975 115.700 -0.227 0.000 2.576 115 S HA -0.018 4.449 4.470 -0.006 0.000 0.272 115 S C 1.112 175.638 174.600 -0.123 0.000 1.352 115 S CA -0.532 57.560 58.200 -0.179 0.000 1.021 115 S CB 0.748 63.881 63.200 -0.111 0.000 0.887 115 S HN 0.602 nan 8.310 nan 0.000 0.542 116 L N 1.211 122.376 121.223 -0.096 0.000 2.079 116 L HA -0.075 4.262 4.340 -0.006 0.000 0.210 116 L C 1.904 178.775 176.870 0.001 0.000 1.081 116 L CA 2.019 56.833 54.840 -0.043 0.000 0.752 116 L CB -1.235 40.808 42.059 -0.026 0.000 0.896 116 L HN 0.805 nan 8.230 nan 0.000 0.433 117 D N -0.410 119.991 120.400 0.001 0.000 2.104 117 D HA -0.182 4.454 4.640 -0.006 0.000 0.194 117 D C 1.827 178.165 176.300 0.062 0.000 0.994 117 D CA 1.429 55.450 54.000 0.034 0.000 0.830 117 D CB -0.156 40.653 40.800 0.016 0.000 0.959 117 D HN 0.371 nan 8.370 nan 0.000 0.452 118 D N -0.028 120.393 120.400 0.035 0.000 2.144 118 D HA -0.141 4.495 4.640 -0.006 0.000 0.199 118 D C 1.776 178.100 176.300 0.040 0.000 0.984 118 D CA 0.571 54.607 54.000 0.060 0.000 0.834 118 D CB -0.352 40.457 40.800 0.015 0.000 0.955 118 D HN 0.123 nan 8.370 nan 0.000 0.465 119 N N 1.428 120.130 118.700 0.003 0.000 2.039 119 N HA -0.167 4.569 4.740 -0.006 0.000 0.193 119 N C 1.466 177.024 175.510 0.080 0.000 1.044 119 N CA 1.310 54.360 53.050 0.000 0.000 0.847 119 N CB -0.038 38.440 38.487 -0.016 0.000 1.030 119 N HN 0.089 nan 8.380 nan 0.000 0.422 120 K N -0.384 120.090 120.400 0.124 0.000 2.074 120 K HA -0.090 4.226 4.320 -0.006 0.000 0.209 120 K C 2.076 178.895 176.600 0.365 0.000 1.048 120 K CA 1.414 57.836 56.287 0.226 0.000 0.926 120 K CB -0.592 32.054 32.500 0.244 0.000 0.713 120 K HN 0.342 nan 8.250 nan 0.000 0.444 121 G N 1.285 110.284 108.800 0.333 0.000 2.450 121 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.220 121 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.220 121 G C 1.315 176.479 174.900 0.440 0.000 1.130 121 G CA 0.517 45.876 45.100 0.432 0.000 0.760 121 G HN 0.253 nan 8.290 nan 0.000 0.557 122 R N 0.224 120.885 120.500 0.267 0.000 2.249 122 R HA -0.036 4.300 4.340 -0.006 0.000 0.230 122 R C 2.094 178.539 176.300 0.241 0.000 1.121 122 R CA 0.716 56.939 56.100 0.205 0.000 0.997 122 R CB -0.330 29.976 30.300 0.010 0.000 0.867 122 R HN 0.389 nan 8.270 nan 0.000 0.465 123 N N -0.269 118.522 118.700 0.151 0.000 2.309 123 N HA -0.150 4.586 4.740 -0.006 0.000 0.182 123 N C 0.564 175.861 175.510 -0.355 0.000 1.018 123 N CA 0.884 53.771 53.050 -0.272 0.000 0.876 123 N CB 0.169 38.264 38.487 -0.653 0.000 0.972 123 N HN 0.383 nan 8.380 nan 0.000 0.434 124 W N 0.220 121.587 121.300 0.111 0.000 3.005 124 W HA 0.243 4.900 4.660 -0.005 0.000 0.374 124 W C 0.198 176.838 176.519 0.203 0.000 1.076 124 W CA -0.883 56.559 57.345 0.163 0.000 1.794 124 W CB -0.713 28.825 29.460 0.129 0.000 1.113 124 W HN -0.107 nan 8.180 nan 0.000 0.584 125 C N 4.403 123.877 119.300 0.290 0.000 2.637 125 C HA 0.081 4.537 4.460 -0.006 0.000 0.418 125 C C 0.147 175.063 174.990 -0.123 0.000 1.319 125 C CA -1.322 57.796 59.018 0.166 0.000 1.949 125 C CB 0.601 28.493 27.740 0.252 0.000 2.639 125 C HN 0.065 nan 8.230 nan 0.000 0.594 126 P HA 0.134 nan 4.420 nan 0.000 0.225 126 P C 0.564 177.616 177.300 -0.413 0.000 1.148 126 P CA 1.796 64.401 63.100 -0.824 0.000 0.779 126 P CB -0.132 31.257 31.700 -0.519 0.000 0.780 127 G N 0.263 108.961 108.800 -0.170 0.000 2.612 127 G HA2 -0.111 3.845 3.960 -0.006 0.000 0.686 127 G HA3 -0.111 3.845 3.960 -0.006 0.000 0.686 127 G C -2.366 172.513 174.900 -0.034 0.000 1.274 127 G CA -0.245 44.810 45.100 -0.075 0.000 0.849 127 G HN -0.140 nan 8.290 nan 0.000 0.595 128 P HA -0.096 nan 4.420 nan 0.000 0.219 128 P C 0.958 178.254 177.300 -0.008 0.000 1.146 128 P CA 1.514 64.617 63.100 0.004 0.000 0.808 128 P CB 0.127 31.832 31.700 0.009 0.000 0.779 129 N N -0.854 117.833 118.700 -0.021 0.000 2.214 129 N HA 0.065 4.801 4.740 -0.006 0.000 0.214 129 N C 0.971 176.463 175.510 -0.031 0.000 1.132 129 N CA 0.152 53.190 53.050 -0.020 0.000 0.856 129 N CB 0.373 38.851 38.487 -0.016 0.000 1.020 129 N HN 0.051 nan 8.380 nan 0.000 0.509 130 G N -1.109 107.659 108.800 -0.054 0.000 3.695 130 G HA2 0.357 4.313 3.960 -0.006 0.000 0.277 130 G HA3 0.357 4.313 3.960 -0.006 0.000 0.277 130 G C 0.680 175.540 174.900 -0.066 0.000 1.001 130 G CA 0.256 45.312 45.100 -0.073 0.000 0.837 130 G HN 0.279 nan 8.290 nan 0.000 0.492 131 G N -0.863 107.912 108.800 -0.043 0.000 2.205 131 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.180 131 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.180 131 G C 0.596 175.478 174.900 -0.030 0.000 1.004 131 G CA -0.032 45.050 45.100 -0.029 0.000 0.670 131 G HN 1.031 nan 8.290 nan 0.000 0.496 132 C N 1.970 121.257 119.300 -0.022 0.000 2.437 132 C HA 0.392 4.848 4.460 -0.006 0.000 0.399 132 C C 2.138 177.124 174.990 -0.008 0.000 1.478 132 C CA 1.054 60.078 59.018 0.010 0.000 1.538 132 C CB -0.275 27.506 27.740 0.068 0.000 2.506 132 C HN 1.395 nan 8.230 nan 0.000 0.603 133 V N 2.967 122.836 119.914 -0.075 0.000 3.427 133 V HA 0.324 4.440 4.120 -0.006 0.000 0.305 133 V C 0.711 176.761 176.094 -0.074 0.000 1.412 133 V CA -0.028 62.228 62.300 -0.074 0.000 1.086 133 V CB -1.449 30.319 31.823 -0.092 0.000 0.964 133 V HN 0.933 nan 8.190 nan 0.000 0.439 134 H N 1.154 120.233 119.070 0.015 0.000 3.004 134 H HA 0.497 5.049 4.556 -0.006 0.000 0.316 134 H C 1.636 176.971 175.328 0.013 0.000 1.014 134 H CA 0.634 56.692 56.048 0.016 0.000 1.454 134 H CB 1.782 31.556 29.762 0.021 0.000 1.472 134 H HN 0.395 nan 8.280 nan 0.000 0.571 135 A N 3.811 126.704 122.820 0.122 0.000 1.940 135 A HA -0.107 4.209 4.320 -0.006 0.000 0.219 135 A C 1.055 178.683 177.584 0.073 0.000 1.176 135 A CA 1.037 53.117 52.037 0.073 0.000 0.631 135 A CB 0.037 19.069 19.000 0.053 0.000 0.814 135 A HN 0.443 nan 8.150 nan 0.000 0.446 136 V N 1.207 121.171 119.914 0.083 0.000 2.284 136 V HA 0.200 4.316 4.120 -0.006 0.000 0.260 136 V C 0.379 176.511 176.094 0.063 0.000 1.084 136 V CA -0.457 61.877 62.300 0.056 0.000 0.894 136 V CB 0.581 32.425 31.823 0.034 0.000 1.119 136 V HN 0.289 nan 8.190 nan 0.000 0.484 137 V N 5.970 125.924 119.914 0.067 0.000 2.843 137 V HA -0.098 4.018 4.120 -0.006 0.000 0.305 137 V C 0.845 176.963 176.094 0.040 0.000 1.120 137 V CA 0.426 62.768 62.300 0.070 0.000 1.254 137 V CB 0.518 32.372 31.823 0.052 0.000 0.901 137 V HN 0.995 nan 8.190 nan 0.000 0.503 138 C N 6.358 125.688 119.300 0.050 0.000 2.656 138 C HA 0.186 4.642 4.460 -0.006 0.000 0.391 138 C C 1.772 176.769 174.990 0.011 0.000 1.300 138 C CA -0.411 58.614 59.018 0.013 0.000 2.302 138 C CB 0.227 28.001 27.740 0.057 0.000 2.655 138 C HN 0.923 nan 8.230 nan 0.000 0.656 139 L N 0.904 122.121 121.223 -0.010 0.000 2.354 139 L HA 0.130 4.466 4.340 -0.006 0.000 0.212 139 L C 1.096 177.961 176.870 -0.008 0.000 1.091 139 L CA 0.994 55.821 54.840 -0.020 0.000 0.828 139 L CB -0.299 41.712 42.059 -0.080 0.000 0.973 139 L HN 0.807 nan 8.230 nan 0.000 0.461 140 R N -1.392 119.120 120.500 0.022 0.000 2.766 140 R HA 0.336 4.672 4.340 -0.006 0.000 0.270 140 R C -0.801 175.523 176.300 0.040 0.000 1.035 140 R CA -0.826 55.292 56.100 0.031 0.000 0.911 140 R CB 0.946 31.275 30.300 0.048 0.000 1.243 140 R HN -0.192 nan 8.270 nan 0.000 0.460 141 Q N 0.657 120.456 119.800 -0.002 0.000 2.352 141 Q HA 0.274 4.610 4.340 -0.006 0.000 0.260 141 Q C -0.122 175.854 176.000 -0.040 0.000 0.976 141 Q CA -0.028 55.742 55.803 -0.055 0.000 0.881 141 Q CB 0.937 29.627 28.738 -0.081 0.000 1.235 141 Q HN 0.764 nan 8.270 nan 0.000 0.419 142 G N 3.810 112.576 108.800 -0.057 0.000 2.432 142 G HA2 0.148 4.104 3.960 -0.006 0.000 0.239 142 G HA3 0.148 4.104 3.960 -0.006 0.000 0.239 142 G C -1.953 172.817 174.900 -0.216 0.000 1.291 142 G CA -1.082 43.900 45.100 -0.197 0.000 0.863 142 G HN 0.656 nan 8.290 nan 0.000 0.560 143 P HA -0.049 nan 4.420 nan 0.000 0.220 143 P C 1.502 178.669 177.300 -0.222 0.000 1.148 143 P CA 0.776 63.717 63.100 -0.267 0.000 0.803 143 P CB 0.228 31.736 31.700 -0.320 0.000 0.782 144 L N -3.195 117.813 121.223 -0.358 0.000 2.607 144 L HA 0.147 4.483 4.340 -0.006 0.000 0.228 144 L C 0.866 177.658 176.870 -0.130 0.000 1.123 144 L CA -0.598 54.022 54.840 -0.366 0.000 0.890 144 L CB -0.491 41.049 42.059 -0.864 0.000 1.103 144 L HN -0.009 nan 8.230 nan 0.000 0.468 145 Y N 1.450 121.675 120.300 -0.124 0.000 2.497 145 Y HA 0.425 4.971 4.550 -0.007 0.000 0.334 145 Y C 0.660 176.595 175.900 0.060 0.000 1.199 145 Y CA 0.810 58.943 58.100 0.054 0.000 1.425 145 Y CB 0.592 39.075 38.460 0.039 0.000 1.291 145 Y HN 0.050 nan 8.280 nan 0.000 0.562 146 G N 4.394 112.725 108.800 -0.780 0.000 2.362 146 G HA2 0.038 3.994 3.960 -0.006 0.000 0.288 146 G HA3 0.038 3.994 3.960 -0.006 0.000 0.288 146 G C -2.189 172.519 174.900 -0.320 0.000 1.305 146 G CA -0.526 44.196 45.100 -0.630 0.000 0.910 146 G HN 0.447 nan 8.290 nan 0.000 0.518 147 P HA 0.314 nan 4.420 nan 0.000 0.222 147 P C 1.245 178.512 177.300 -0.055 0.000 1.147 147 P CA 2.208 65.245 63.100 -0.105 0.000 0.790 147 P CB -0.217 31.437 31.700 -0.077 0.000 0.780 148 G N -0.640 108.138 108.800 -0.035 0.000 2.698 148 G HA2 0.080 4.036 3.960 -0.006 0.000 0.225 148 G HA3 0.080 4.036 3.960 -0.006 0.000 0.225 148 G C 0.060 174.958 174.900 -0.003 0.000 1.345 148 G CA -0.370 44.732 45.100 0.004 0.000 0.871 148 G HN 0.464 nan 8.290 nan 0.000 0.540 149 A N -0.855 121.969 122.820 0.006 0.000 2.594 149 A HA 0.673 4.989 4.320 -0.006 0.000 0.292 149 A C 0.816 178.400 177.584 -0.001 0.000 1.026 149 A CA 1.233 53.271 52.037 0.001 0.000 0.983 149 A CB -0.036 18.968 19.000 0.007 0.000 1.233 149 A HN 1.844 nan 8.150 nan 0.000 0.519 150 T N 0.854 115.405 114.554 -0.004 0.000 2.777 150 T HA 0.074 4.420 4.350 -0.006 0.000 0.273 150 T C 1.575 176.270 174.700 -0.008 0.000 1.016 150 T CA 1.142 63.237 62.100 -0.008 0.000 1.156 150 T CB 0.986 69.845 68.868 -0.015 0.000 1.019 150 T HN 1.016 nan 8.240 nan 0.000 0.503 151 V N 1.273 121.182 119.914 -0.007 0.000 3.052 151 V HA 0.581 4.697 4.120 -0.006 0.000 0.254 151 V C 0.601 176.690 176.094 -0.008 0.000 1.100 151 V CA 1.128 63.424 62.300 -0.007 0.000 1.112 151 V CB -0.462 31.358 31.823 -0.005 0.000 0.738 151 V HN 1.052 nan 8.190 nan 0.000 0.469 152 A N -0.706 122.107 122.820 -0.012 0.000 2.488 152 A HA 0.794 5.110 4.320 -0.006 0.000 0.295 152 A C -0.036 177.537 177.584 -0.018 0.000 1.045 152 A CA -0.001 52.028 52.037 -0.013 0.000 0.703 152 A CB 0.958 19.951 19.000 -0.012 0.000 1.271 152 A HN 0.826 nan 8.150 nan 0.000 0.400 153 G N 1.180 109.969 108.800 -0.018 0.000 2.537 153 G HA2 0.712 4.668 3.960 -0.006 0.000 0.297 153 G HA3 0.712 4.668 3.960 -0.006 0.000 0.297 153 G C -2.410 172.474 174.900 -0.026 0.000 1.310 153 G CA -1.529 43.557 45.100 -0.022 0.000 1.027 153 G HN 0.588 nan 8.290 nan 0.000 0.505 154 P HA 0.136 nan 4.420 nan 0.000 0.264 154 P C -0.704 176.579 177.300 -0.028 0.000 1.193 154 P CA 0.427 63.503 63.100 -0.041 0.000 0.763 154 P CB 0.713 32.388 31.700 -0.043 0.000 0.810 155 Q N 1.456 121.237 119.800 -0.031 0.000 2.578 155 Q HA 0.514 4.850 4.340 -0.006 0.000 0.284 155 Q C -1.600 174.404 176.000 0.007 0.000 0.960 155 Q CA -1.022 54.778 55.803 -0.006 0.000 0.809 155 Q CB 2.071 30.808 28.738 -0.001 0.000 1.462 155 Q HN 0.570 nan 8.270 nan 0.000 0.392 156 Q N 0.396 120.226 119.800 0.049 0.000 2.379 156 Q HA 0.538 4.874 4.340 -0.006 0.000 0.278 156 Q C -0.751 175.306 176.000 0.096 0.000 1.068 156 Q CA -0.942 54.927 55.803 0.110 0.000 0.816 156 Q CB 2.411 31.282 28.738 0.222 0.000 1.387 156 Q HN 0.732 nan 8.270 nan 0.000 0.413 157 R N 1.203 121.768 120.500 0.110 0.000 2.140 157 R HA 0.168 4.504 4.340 -0.006 0.000 0.213 157 R C 0.949 177.284 176.300 0.059 0.000 1.059 157 R CA 1.173 57.317 56.100 0.074 0.000 1.000 157 R CB 0.321 30.663 30.300 0.071 0.000 0.910 157 R HN 0.764 nan 8.270 nan 0.000 0.455 158 G N -0.700 108.151 108.800 0.084 0.000 2.773 158 G HA2 0.099 4.056 3.960 -0.006 0.000 0.186 158 G HA3 0.099 4.056 3.960 -0.006 0.000 0.186 158 G C 0.047 174.910 174.900 -0.063 0.000 1.411 158 G CA 0.037 45.124 45.100 -0.023 0.000 1.054 158 G HN 0.229 nan 8.290 nan 0.000 0.579 159 S N -1.738 113.818 115.700 -0.240 0.000 2.941 159 S HA 0.234 4.700 4.470 -0.006 0.000 0.251 159 S C 0.757 175.201 174.600 -0.260 0.000 1.029 159 S CA -0.339 57.755 58.200 -0.176 0.000 1.062 159 S CB -0.199 62.907 63.200 -0.157 0.000 0.977 159 S HN 0.542 nan 8.310 nan 0.000 0.552 160 H N 0.863 119.791 119.070 -0.237 0.000 2.495 160 H HA 0.267 4.819 4.556 -0.006 0.000 0.287 160 H C -0.332 174.589 175.328 -0.678 0.000 1.033 160 H CA 0.730 56.444 56.048 -0.556 0.000 1.307 160 H CB 0.055 29.255 29.762 -0.936 0.000 1.401 160 H HN 0.508 nan 8.280 nan 0.000 0.555 161 F N 0.060 120.070 119.950 0.100 0.000 2.556 161 F HA 0.438 4.961 4.527 -0.006 0.000 0.327 161 F C 0.208 176.024 175.800 0.026 0.000 1.059 161 F CA -1.402 56.632 58.000 0.057 0.000 0.953 161 F CB 1.749 40.779 39.000 0.050 0.000 1.227 161 F HN -0.279 nan 8.300 nan 0.000 0.478 162 V N -0.762 119.290 119.914 0.230 0.000 2.962 162 V HA 0.825 4.941 4.120 -0.006 0.000 0.313 162 V C -0.361 175.797 176.094 0.107 0.000 1.099 162 V CA -1.218 61.156 62.300 0.123 0.000 0.971 162 V CB 1.045 32.912 31.823 0.073 0.000 1.028 162 V HN 0.746 nan 8.190 nan 0.000 0.430 163 V N 0.000 119.951 119.914 0.062 0.000 2.409 163 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 163 V CA 0.000 62.321 62.300 0.036 0.000 1.235 163 V CB 0.000 31.833 31.823 0.017 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556