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 1a74_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 0.000 177.535 177.584 -0.082 0.000 1.274 2 A CA 0.000 51.793 52.037 -0.406 0.000 0.836 2 A CB 0.000 18.855 19.000 -0.242 0.000 0.831 3 L N 0.502 121.710 121.223 -0.025 0.000 2.526 3 L HA 0.261 4.601 4.340 -0.000 0.000 0.210 3 L C 1.651 178.529 176.870 0.014 0.000 1.048 3 L CA 2.278 57.136 54.840 0.031 0.000 0.852 3 L CB -0.251 41.839 42.059 0.050 0.000 1.128 3 L HN 0.950 nan 8.230 nan 0.000 0.482 4 T N -3.132 111.421 114.554 -0.002 0.000 2.849 4 T HA 0.080 4.430 4.350 -0.000 0.000 0.284 4 T C 1.059 175.746 174.700 -0.022 0.000 1.004 4 T CA -0.078 62.017 62.100 -0.007 0.000 1.021 4 T CB 0.975 69.839 68.868 -0.007 0.000 1.013 4 T HN 0.097 nan 8.240 nan 0.000 0.527 5 N N 1.013 119.699 118.700 -0.023 0.000 2.166 5 N HA -0.027 4.712 4.740 -0.000 0.000 0.186 5 N C 2.092 177.573 175.510 -0.047 0.000 1.019 5 N CA 1.557 54.585 53.050 -0.037 0.000 0.856 5 N CB -0.447 38.022 38.487 -0.030 0.000 0.993 5 N HN 0.795 nan 8.380 nan 0.000 0.426 6 A N 0.038 122.837 122.820 -0.036 0.000 1.968 6 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 6 A C 1.992 179.551 177.584 -0.042 0.000 1.169 6 A CA 1.036 53.051 52.037 -0.037 0.000 0.638 6 A CB -0.348 18.637 19.000 -0.026 0.000 0.812 6 A HN 0.383 nan 8.150 nan 0.000 0.446 7 Q N -0.753 119.024 119.800 -0.040 0.000 2.172 7 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 7 Q C 1.793 177.753 176.000 -0.066 0.000 0.964 7 Q CA 0.768 56.546 55.803 -0.042 0.000 0.855 7 Q CB -0.101 28.614 28.738 -0.038 0.000 0.918 7 Q HN 0.566 nan 8.270 nan 0.000 0.444 8 I N 0.642 121.161 120.570 -0.085 0.000 2.286 8 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 8 I C 2.212 178.226 176.117 -0.171 0.000 1.104 8 I CA 1.135 62.349 61.300 -0.142 0.000 1.397 8 I CB -0.886 37.032 38.000 -0.136 0.000 1.072 8 I HN 0.261 nan 8.210 nan 0.000 0.417 9 L N 0.768 121.914 121.223 -0.128 0.000 2.042 9 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 9 L C 2.787 179.592 176.870 -0.108 0.000 1.076 9 L CA 1.494 56.259 54.840 -0.125 0.000 0.749 9 L CB -0.716 41.288 42.059 -0.090 0.000 0.893 9 L HN 0.187 nan 8.230 nan 0.000 0.432 10 A N -0.472 122.302 122.820 -0.077 0.000 1.978 10 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 10 A C 2.294 179.855 177.584 -0.038 0.000 1.170 10 A CA 1.737 53.746 52.037 -0.046 0.000 0.636 10 A CB -0.689 18.296 19.000 -0.025 0.000 0.810 10 A HN 0.242 nan 8.150 nan 0.000 0.448 11 V N -0.082 119.783 119.914 -0.081 0.000 2.453 11 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 11 V C 2.353 178.366 176.094 -0.135 0.000 1.048 11 V CA 1.791 64.042 62.300 -0.081 0.000 1.049 11 V CB -0.564 31.096 31.823 -0.272 0.000 0.672 11 V HN 0.575 nan 8.190 nan 0.000 0.457 12 I N 0.053 120.484 120.570 -0.233 0.000 2.315 12 I HA -0.186 3.983 4.170 -0.000 0.000 0.248 12 I C 2.192 178.257 176.117 -0.087 0.000 1.117 12 I CA 1.319 62.462 61.300 -0.262 0.000 1.404 12 I CB -0.366 37.443 38.000 -0.319 0.000 1.071 12 I HN 0.310 nan 8.210 nan 0.000 0.419 13 D N 0.482 120.839 120.400 -0.071 0.000 2.097 13 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 13 D C 2.412 178.707 176.300 -0.009 0.000 0.984 13 D CA 1.820 55.796 54.000 -0.041 0.000 0.826 13 D CB -0.169 40.605 40.800 -0.045 0.000 0.973 13 D HN 0.316 nan 8.370 nan 0.000 0.460 14 S N -0.657 115.062 115.700 0.031 0.000 2.406 14 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 14 S C 1.997 176.637 174.600 0.065 0.000 1.020 14 S CA 0.419 58.661 58.200 0.070 0.000 0.965 14 S CB -0.859 62.425 63.200 0.139 0.000 0.798 14 S HN 0.465 nan 8.310 nan 0.000 0.488 15 W N 2.578 123.740 121.300 -0.230 0.000 2.355 15 W HA -0.022 4.638 4.660 -0.000 0.000 0.309 15 W C 2.097 178.406 176.519 -0.350 0.000 1.206 15 W CA 1.622 58.656 57.345 -0.518 0.000 1.284 15 W CB -0.242 28.743 29.460 -0.791 0.000 1.145 15 W HN 0.288 nan 8.180 nan 0.000 0.502 16 E N -0.052 120.142 120.200 -0.009 0.000 2.077 16 E HA -0.314 4.036 4.350 -0.000 0.000 0.193 16 E C 1.898 178.298 176.600 -0.333 0.000 0.989 16 E CA 1.719 57.992 56.400 -0.211 0.000 0.800 16 E CB -0.335 29.329 29.700 -0.059 0.000 0.746 16 E HN 0.389 nan 8.360 nan 0.000 0.452 17 E N 0.563 120.642 120.200 -0.201 0.000 2.038 17 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 17 E C 2.157 178.628 176.600 -0.215 0.000 1.000 17 E CA 2.276 58.577 56.400 -0.166 0.000 0.803 17 E CB -0.306 29.346 29.700 -0.079 0.000 0.750 17 E HN 0.215 nan 8.360 nan 0.000 0.448 18 T N -1.473 112.947 114.554 -0.223 0.000 2.857 18 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 18 T C 1.949 176.276 174.700 -0.622 0.000 1.048 18 T CA 1.305 63.275 62.100 -0.217 0.000 1.139 18 T CB -0.445 68.444 68.868 0.035 0.000 0.874 18 T HN 0.066 nan 8.240 nan 0.000 0.455 19 V N 1.690 120.969 119.914 -1.058 0.000 2.427 19 V HA 0.051 4.171 4.120 -0.000 0.000 0.248 19 V C 3.042 178.549 176.094 -0.978 0.000 1.051 19 V CA 1.752 62.951 62.300 -1.835 0.000 1.048 19 V CB -1.352 29.383 31.823 -1.814 0.000 0.666 19 V HN 0.704 nan 8.190 nan 0.000 0.456 20 G N -1.277 107.164 108.800 -0.598 0.000 2.586 20 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 20 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 20 G C 1.354 176.216 174.900 -0.063 0.000 1.128 20 G CA 0.317 45.246 45.100 -0.285 0.000 0.774 20 G HN 0.444 nan 8.290 nan 0.000 0.543 21 Q N -0.665 119.046 119.800 -0.148 0.000 2.247 21 Q HA 0.263 4.602 4.340 -0.000 0.000 0.211 21 Q C -0.002 176.063 176.000 0.109 0.000 0.861 21 Q CA -0.572 55.221 55.803 -0.016 0.000 0.949 21 Q CB 0.200 28.927 28.738 -0.018 0.000 1.115 21 Q HN 0.326 nan 8.270 nan 0.000 0.507 22 F N 1.943 121.834 119.950 -0.099 0.000 2.518 22 F HA 0.213 4.739 4.527 -0.000 0.000 0.359 22 F C -1.521 174.192 175.800 -0.146 0.000 1.118 22 F CA -3.110 54.801 58.000 -0.149 0.000 1.287 22 F CB -0.431 38.454 39.000 -0.193 0.000 1.132 22 F HN -0.142 nan 8.300 nan 0.000 0.587 23 P HA -0.001 nan 4.420 nan 0.000 0.262 23 P C -0.603 176.603 177.300 -0.156 0.000 1.182 23 P CA 0.116 63.171 63.100 -0.076 0.000 0.761 23 P CB 0.366 32.020 31.700 -0.077 0.000 0.795 24 V N 5.873 125.627 119.914 -0.267 0.000 2.383 24 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 24 V C 0.384 176.345 176.094 -0.220 0.000 1.036 24 V CA -0.227 61.831 62.300 -0.403 0.000 0.889 24 V CB 0.663 32.138 31.823 -0.580 0.000 0.985 24 V HN 0.384 nan 8.190 nan 0.000 0.459 25 I N 4.080 124.540 120.570 -0.183 0.000 2.378 25 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 25 I C 0.473 176.381 176.117 -0.348 0.000 0.992 25 I CA -0.147 61.012 61.300 -0.236 0.000 1.154 25 I CB 1.981 39.838 38.000 -0.239 0.000 1.315 25 I HN 0.488 nan 8.210 nan 0.000 0.448 26 T N 5.888 120.243 114.554 -0.332 0.000 2.832 26 T HA 0.335 4.685 4.350 -0.000 0.000 0.296 26 T C -0.305 174.056 174.700 -0.565 0.000 0.968 26 T CA -0.090 61.778 62.100 -0.386 0.000 1.107 26 T CB 0.145 68.868 68.868 -0.241 0.000 0.916 26 T HN 0.396 nan 8.240 nan 0.000 0.517 27 H N 1.356 120.244 119.070 -0.303 0.000 2.658 27 H HA 0.335 4.891 4.556 -0.000 0.000 0.337 27 H C -0.651 174.461 175.328 -0.360 0.000 1.009 27 H CA -0.759 55.157 56.048 -0.220 0.000 1.231 27 H CB 0.791 30.497 29.762 -0.093 0.000 1.508 27 H HN 0.655 nan 8.280 nan 0.000 0.517 28 H N 1.910 121.022 119.070 0.069 0.000 2.604 28 H HA 0.382 4.938 4.556 -0.000 0.000 0.306 28 H C -0.149 175.197 175.328 0.030 0.000 1.075 28 H CA -0.655 55.407 56.048 0.022 0.000 1.357 28 H CB 0.683 30.452 29.762 0.011 0.000 1.426 28 H HN 0.362 nan 8.280 nan 0.000 0.470 29 V N 1.522 121.480 119.914 0.074 0.000 3.001 29 V HA 0.660 4.780 4.120 -0.000 0.000 0.314 29 V C -2.705 173.408 176.094 0.031 0.000 1.099 29 V CA -2.945 59.379 62.300 0.040 0.000 0.989 29 V CB 2.456 34.280 31.823 0.001 0.000 1.040 29 V HN 0.531 nan 8.190 nan 0.000 0.434 30 P HA 0.350 nan 4.420 nan 0.000 0.276 30 P C 0.133 177.429 177.300 -0.008 0.000 1.230 30 P CA -0.087 63.019 63.100 0.010 0.000 0.776 30 P CB 1.532 33.237 31.700 0.008 0.000 0.888 31 L N 1.384 122.601 121.223 -0.010 0.000 2.638 31 L HA 0.338 4.678 4.340 -0.000 0.000 0.232 31 L C 1.189 178.030 176.870 -0.048 0.000 1.099 31 L CA 0.511 55.338 54.840 -0.022 0.000 0.883 31 L CB -0.237 41.818 42.059 -0.007 0.000 1.136 31 L HN 0.712 nan 8.230 nan 0.000 0.492 32 G N -0.868 107.900 108.800 -0.053 0.000 2.612 32 G HA2 0.131 4.091 3.960 -0.000 0.000 0.686 32 G HA3 0.131 4.091 3.960 -0.000 0.000 0.686 32 G C 0.485 175.360 174.900 -0.041 0.000 1.274 32 G CA -0.478 44.569 45.100 -0.088 0.000 0.849 32 G HN 0.427 nan 8.290 nan 0.000 0.595 33 G N -0.967 107.813 108.800 -0.032 0.000 2.203 33 G HA2 0.348 4.308 3.960 -0.000 0.000 0.263 33 G HA3 0.348 4.308 3.960 -0.000 0.000 0.263 33 G C 2.193 177.096 174.900 0.006 0.000 1.012 33 G CA 1.171 46.267 45.100 -0.006 0.000 0.749 33 G HN 3.089 nan 8.290 nan 0.000 0.512 34 G N -1.862 106.945 108.800 0.011 0.000 2.179 34 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 34 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 34 G C 0.331 175.239 174.900 0.013 0.000 1.010 34 G CA 0.847 45.958 45.100 0.017 0.000 0.736 34 G HN 1.335 nan 8.290 nan 0.000 0.513 35 L N -0.969 120.260 121.223 0.009 0.000 2.334 35 L HA 0.739 5.079 4.340 -0.000 0.000 0.270 35 L C 0.333 177.213 176.870 0.017 0.000 1.018 35 L CA -0.901 53.946 54.840 0.013 0.000 0.811 35 L CB 2.010 44.075 42.059 0.010 0.000 1.271 35 L HN 0.256 nan 8.230 nan 0.000 0.443 36 Q N -0.047 119.769 119.800 0.027 0.000 2.375 36 Q HA 0.663 5.003 4.340 -0.000 0.000 0.271 36 Q C -0.887 175.144 176.000 0.052 0.000 1.074 36 Q CA -0.529 55.299 55.803 0.041 0.000 0.808 36 Q CB 2.533 31.302 28.738 0.052 0.000 1.327 36 Q HN 0.782 nan 8.270 nan 0.000 0.441 37 G N 0.208 109.038 108.800 0.049 0.000 2.788 37 G HA2 0.575 4.535 3.960 -0.000 0.000 0.293 37 G HA3 0.575 4.535 3.960 -0.000 0.000 0.293 37 G C -1.448 173.459 174.900 0.012 0.000 1.305 37 G CA -0.454 44.667 45.100 0.035 0.000 1.005 37 G HN 0.414 nan 8.290 nan 0.000 0.496 38 T N 0.108 114.633 114.554 -0.049 0.000 2.847 38 T HA 0.548 4.897 4.350 -0.000 0.000 0.291 38 T C -1.237 173.301 174.700 -0.270 0.000 0.998 38 T CA -0.413 61.553 62.100 -0.224 0.000 0.967 38 T CB 0.632 69.374 68.868 -0.210 0.000 0.954 38 T HN 0.193 nan 8.240 nan 0.000 0.441 39 L N 4.727 125.767 121.223 -0.305 0.000 2.334 39 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 39 L C -0.388 176.333 176.870 -0.247 0.000 1.013 39 L CA -0.588 54.152 54.840 -0.167 0.000 0.816 39 L CB 1.533 43.526 42.059 -0.110 0.000 1.278 39 L HN 0.746 nan 8.230 nan 0.000 0.431 40 H N 0.814 120.063 119.070 0.298 0.000 2.718 40 H HA 0.425 4.981 4.556 -0.000 0.000 0.295 40 H C -0.724 174.759 175.328 0.258 0.000 1.051 40 H CA -0.427 55.722 56.048 0.168 0.000 1.260 40 H CB 0.820 30.631 29.762 0.083 0.000 1.403 40 H HN 0.490 nan 8.280 nan 0.000 0.488 41 C N 3.232 122.723 119.300 0.318 0.000 2.388 41 C HA 0.207 4.667 4.460 -0.000 0.000 0.362 41 C C -0.157 174.939 174.990 0.177 0.000 1.266 41 C CA -0.748 58.473 59.018 0.338 0.000 2.028 41 C CB -0.825 27.167 27.740 0.421 0.000 2.440 41 C HN 0.730 nan 8.230 nan 0.000 0.547 42 Y N 1.878 122.210 120.300 0.053 0.000 2.700 42 Y HA 0.282 4.832 4.550 -0.000 0.000 0.333 42 Y C 0.766 176.771 175.900 0.175 0.000 1.036 42 Y CA -0.221 57.913 58.100 0.057 0.000 1.287 42 Y CB -0.087 38.328 38.460 -0.075 0.000 1.132 42 Y HN 0.648 nan 8.280 nan 0.000 0.510 43 E N 3.232 123.550 120.200 0.196 0.000 2.229 43 E HA 0.218 4.568 4.350 -0.000 0.000 0.283 43 E C -0.333 176.128 176.600 -0.233 0.000 1.030 43 E CA -0.687 55.764 56.400 0.085 0.000 0.836 43 E CB 1.874 31.614 29.700 0.066 0.000 1.068 43 E HN 0.545 nan 8.360 nan 0.000 0.401 44 I N 4.308 124.564 120.570 -0.523 0.000 2.648 44 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 44 I C -2.153 173.595 176.117 -0.615 0.000 1.153 44 I CA -1.752 58.797 61.300 -1.252 0.000 1.426 44 I CB 0.685 37.823 38.000 -1.436 0.000 1.381 44 I HN 0.309 nan 8.210 nan 0.000 0.571 45 P HA -0.047 nan 4.420 nan 0.000 0.269 45 P C 0.446 177.793 177.300 0.078 0.000 1.211 45 P CA 0.128 63.121 63.100 -0.177 0.000 0.781 45 P CB 0.492 32.062 31.700 -0.218 0.000 0.877 46 L N 0.015 121.291 121.223 0.088 0.000 2.217 46 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 46 L C 1.085 178.127 176.870 0.286 0.000 1.107 46 L CA 1.124 56.085 54.840 0.203 0.000 0.783 46 L CB -0.290 41.838 42.059 0.115 0.000 0.919 46 L HN 0.424 nan 8.230 nan 0.000 0.442 47 A N -1.163 121.705 122.820 0.081 0.000 2.566 47 A HA 0.767 5.087 4.320 -0.000 0.000 0.292 47 A C -0.728 176.446 177.584 -0.683 0.000 1.112 47 A CA -0.277 51.707 52.037 -0.089 0.000 0.707 47 A CB 0.738 19.717 19.000 -0.035 0.000 1.302 47 A HN -0.014 nan 8.150 nan 0.000 0.409 48 A N 1.565 123.902 122.820 -0.806 0.000 2.498 48 A HA 0.559 4.879 4.320 -0.000 0.000 0.239 48 A C -1.812 175.535 177.584 -0.394 0.000 1.068 48 A CA -0.486 51.062 52.037 -0.814 0.000 0.766 48 A CB -0.884 17.921 19.000 -0.325 0.000 1.003 48 A HN 0.642 nan 8.150 nan 0.000 0.497 49 P HA 0.360 nan 4.420 nan 0.000 0.279 49 P C -0.635 176.435 177.300 -0.384 0.000 1.239 49 P CA -0.065 62.863 63.100 -0.286 0.000 0.789 49 P CB 0.422 32.067 31.700 -0.093 0.000 0.933 50 Y N 0.728 121.026 120.300 -0.002 0.000 2.479 50 Y HA 0.419 4.969 4.550 0.000 0.000 0.283 50 Y C 1.626 177.449 175.900 -0.128 0.000 1.109 50 Y CA 1.007 59.020 58.100 -0.146 0.000 1.239 50 Y CB 0.019 38.423 38.460 -0.095 0.000 1.108 50 Y HN 0.679 nan 8.280 nan 0.000 0.548 51 G N -0.887 108.076 108.800 0.272 0.000 2.337 51 G HA2 0.173 4.132 3.960 -0.000 0.000 0.310 51 G HA3 0.173 4.132 3.960 -0.000 0.000 0.310 51 G C -1.650 173.533 174.900 0.472 0.000 1.534 51 G CA -1.174 44.148 45.100 0.370 0.000 0.982 51 G HN -0.156 nan 8.290 nan 0.000 0.672 52 V N 1.732 121.858 119.914 0.353 0.000 2.486 52 V HA 0.363 4.483 4.120 -0.000 0.000 0.290 52 V C 1.837 178.098 176.094 0.278 0.000 0.991 52 V CA 2.302 64.758 62.300 0.261 0.000 1.142 52 V CB 0.184 32.114 31.823 0.178 0.000 0.926 52 V HN 2.683 nan 8.190 nan 0.000 0.472 53 G N 4.543 113.419 108.800 0.127 0.000 2.213 53 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 53 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 53 G C -0.127 174.692 174.900 -0.135 0.000 0.991 53 G CA -0.287 44.719 45.100 -0.158 0.000 0.629 53 G HN 0.526 nan 8.290 nan 0.000 0.517 54 F N 1.659 121.775 119.950 0.276 0.000 2.399 54 F HA 0.759 5.286 4.527 -0.000 0.000 0.334 54 F C 0.600 176.565 175.800 0.275 0.000 1.097 54 F CA 0.014 58.198 58.000 0.308 0.000 1.076 54 F CB 2.125 41.293 39.000 0.281 0.000 1.162 54 F HN 0.431 nan 8.300 nan 0.000 0.495 55 A N 2.998 126.064 122.820 0.411 0.000 2.520 55 A HA 0.539 4.858 4.320 -0.000 0.000 0.298 55 A C -1.220 176.477 177.584 0.187 0.000 1.051 55 A CA -0.977 51.238 52.037 0.296 0.000 0.690 55 A CB 1.558 20.687 19.000 0.216 0.000 1.281 55 A HN 0.697 nan 8.150 nan 0.000 0.402 56 K N 1.339 121.755 120.400 0.026 0.000 2.276 56 K HA 0.188 4.508 4.320 -0.000 0.000 0.285 56 K C 0.361 176.913 176.600 -0.080 0.000 1.062 56 K CA 0.147 56.348 56.287 -0.143 0.000 0.918 56 K CB 0.197 32.551 32.500 -0.243 0.000 1.055 56 K HN 0.813 nan 8.250 nan 0.000 0.477 57 N N 2.102 120.729 118.700 -0.121 0.000 2.254 57 N HA 0.126 4.866 4.740 -0.000 0.000 0.190 57 N C 0.250 175.693 175.510 -0.112 0.000 1.107 57 N CA -0.590 52.422 53.050 -0.064 0.000 0.869 57 N CB 0.850 39.335 38.487 -0.003 0.000 0.983 57 N HN 0.455 nan 8.380 nan 0.000 0.487 58 G N -0.193 108.469 108.800 -0.230 0.000 2.623 58 G HA2 0.325 4.285 3.960 -0.000 0.000 0.290 58 G HA3 0.325 4.285 3.960 -0.000 0.000 0.290 58 G C -2.408 172.308 174.900 -0.306 0.000 1.437 58 G CA -1.125 43.848 45.100 -0.212 0.000 0.798 58 G HN -0.257 nan 8.290 nan 0.000 0.488 59 P HA -0.087 nan 4.420 nan 0.000 0.216 59 P C 1.322 178.450 177.300 -0.286 0.000 1.157 59 P CA 2.513 65.515 63.100 -0.164 0.000 0.880 59 P CB 0.153 31.802 31.700 -0.085 0.000 0.791 60 T N -4.806 109.510 114.554 -0.397 0.000 3.487 60 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 60 T C 0.156 174.341 174.700 -0.860 0.000 1.004 60 T CA -0.644 61.110 62.100 -0.578 0.000 0.977 60 T CB 0.097 68.907 68.868 -0.096 0.000 1.180 60 T HN -0.190 nan 8.240 nan 0.000 0.490 61 R N 0.868 120.729 120.500 -1.065 0.000 2.686 61 R HA 0.637 4.977 4.340 -0.000 0.000 0.286 61 R C -1.257 174.596 176.300 -0.745 0.000 0.969 61 R CA -0.631 55.136 56.100 -0.556 0.000 0.898 61 R CB 1.660 31.838 30.300 -0.203 0.000 1.183 61 R HN 0.408 nan 8.270 nan 0.000 0.456 62 W N 1.042 122.476 121.300 0.223 0.000 3.083 62 W HA 0.444 5.104 4.660 -0.000 0.000 0.333 62 W C -0.398 176.297 176.519 0.292 0.000 1.217 62 W CA -0.555 56.913 57.345 0.204 0.000 1.170 62 W CB 2.020 31.616 29.460 0.226 0.000 1.437 62 W HN 0.290 nan 8.180 nan 0.000 0.557 63 Q N 0.769 120.869 119.800 0.500 0.000 2.394 63 Q HA 0.320 4.660 4.340 -0.000 0.000 0.273 63 Q C -1.707 174.538 176.000 0.409 0.000 1.089 63 Q CA -0.997 55.052 55.803 0.410 0.000 0.812 63 Q CB 3.592 32.475 28.738 0.242 0.000 1.353 63 Q HN 0.337 nan 8.270 nan 0.000 0.438 64 Y N 1.810 122.252 120.300 0.237 0.000 2.331 64 Y HA 0.437 4.987 4.550 -0.000 0.000 0.338 64 Y C -0.963 175.047 175.900 0.184 0.000 0.992 64 Y CA -0.514 57.597 58.100 0.018 0.000 1.121 64 Y CB 1.097 39.590 38.460 0.056 0.000 1.184 64 Y HN 0.457 nan 8.280 nan 0.000 0.469 65 K N 5.727 125.870 120.400 -0.429 0.000 2.316 65 K HA 0.673 4.993 4.320 -0.000 0.000 0.251 65 K C -1.332 175.024 176.600 -0.407 0.000 0.934 65 K CA -0.833 55.275 56.287 -0.299 0.000 0.802 65 K CB 1.000 33.398 32.500 -0.170 0.000 1.171 65 K HN 0.639 nan 8.250 nan 0.000 0.426 66 R N 1.907 122.314 120.500 -0.155 0.000 2.584 66 R HA 0.262 4.601 4.340 -0.000 0.000 0.276 66 R C -1.343 174.973 176.300 0.026 0.000 1.046 66 R CA -0.773 55.300 56.100 -0.045 0.000 0.906 66 R CB 2.233 32.621 30.300 0.147 0.000 1.215 66 R HN 0.699 nan 8.270 nan 0.000 0.449 67 T N 3.945 118.510 114.554 0.019 0.000 2.762 67 T HA 0.258 4.608 4.350 -0.000 0.000 0.303 67 T C 1.459 176.202 174.700 0.071 0.000 0.977 67 T CA -0.116 62.009 62.100 0.042 0.000 0.961 67 T CB 0.397 69.272 68.868 0.011 0.000 0.944 67 T HN 0.318 nan 8.240 nan 0.000 0.481 68 I N 3.331 123.976 120.570 0.125 0.000 2.641 68 I HA 0.140 4.310 4.170 -0.000 0.000 0.232 68 I C 1.229 177.387 176.117 0.068 0.000 1.060 68 I CA 0.874 62.226 61.300 0.087 0.000 1.417 68 I CB 0.086 38.117 38.000 0.052 0.000 1.227 68 I HN 0.481 nan 8.210 nan 0.000 0.434 69 N N 0.872 119.625 118.700 0.087 0.000 3.040 69 N HA 0.214 4.953 4.740 -0.000 0.000 0.305 69 N C -0.261 175.276 175.510 0.045 0.000 1.611 69 N CA 0.045 53.129 53.050 0.056 0.000 1.049 69 N CB 0.379 38.900 38.487 0.057 0.000 1.342 69 N HN 0.209 nan 8.380 nan 0.000 0.497 70 Q N -1.430 118.391 119.800 0.035 0.000 2.261 70 Q HA -0.200 4.139 4.340 -0.000 0.000 0.155 70 Q C -0.131 175.873 176.000 0.007 0.000 0.598 70 Q CA 1.088 56.901 55.803 0.017 0.000 1.376 70 Q CB -0.771 27.974 28.738 0.010 0.000 1.356 70 Q HN 0.411 nan 8.270 nan 0.000 0.947 71 V N 0.621 120.548 119.914 0.022 0.000 2.370 71 V HA 0.598 4.718 4.120 -0.000 0.000 0.279 71 V C 0.023 176.103 176.094 -0.023 0.000 1.029 71 V CA -0.051 62.234 62.300 -0.025 0.000 0.870 71 V CB 1.591 33.389 31.823 -0.042 0.000 0.984 71 V HN 0.156 nan 8.190 nan 0.000 0.451 72 V N 7.626 127.478 119.914 -0.104 0.000 2.555 72 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 72 V C -0.169 175.742 176.094 -0.304 0.000 1.044 72 V CA 0.136 62.364 62.300 -0.120 0.000 1.026 72 V CB 0.532 32.284 31.823 -0.117 0.000 0.981 72 V HN 0.983 nan 8.190 nan 0.000 0.480 73 H N 5.992 124.877 119.070 -0.307 0.000 2.569 73 H HA 0.631 5.187 4.556 -0.000 0.000 0.357 73 H C -0.591 174.199 175.328 -0.898 0.000 1.153 73 H CA -0.838 54.839 56.048 -0.618 0.000 1.193 73 H CB 2.125 31.486 29.762 -0.667 0.000 1.602 73 H HN 0.654 nan 8.280 nan 0.000 0.523 74 R N 2.313 122.252 120.500 -0.934 0.000 2.564 74 R HA 0.233 4.572 4.340 -0.000 0.000 0.284 74 R C -1.474 174.476 176.300 -0.583 0.000 1.031 74 R CA -0.560 55.169 56.100 -0.619 0.000 0.904 74 R CB 2.173 32.315 30.300 -0.264 0.000 1.199 74 R HN 0.605 nan 8.270 nan 0.000 0.443 75 W N 0.958 122.334 121.300 0.126 0.000 2.975 75 W HA 0.383 5.043 4.660 -0.000 0.000 0.342 75 W C 0.170 176.813 176.519 0.206 0.000 1.168 75 W CA -1.326 56.109 57.345 0.150 0.000 1.141 75 W CB 1.582 31.113 29.460 0.119 0.000 1.445 75 W HN 0.713 nan 8.180 nan 0.000 0.560 76 G N 0.700 109.778 108.800 0.463 0.000 2.365 76 G HA2 0.170 4.130 3.960 -0.000 0.000 0.249 76 G HA3 0.170 4.130 3.960 -0.000 0.000 0.249 76 G C 1.054 176.251 174.900 0.494 0.000 1.288 76 G CA 0.259 45.621 45.100 0.437 0.000 0.887 76 G HN 0.518 nan 8.290 nan 0.000 0.524 77 S N 1.676 117.728 115.700 0.587 0.000 2.423 77 S HA -0.237 4.233 4.470 -0.000 0.000 0.238 77 S C 1.573 176.520 174.600 0.579 0.000 1.028 77 S CA 1.846 60.474 58.200 0.712 0.000 1.000 77 S CB -0.385 63.374 63.200 0.932 0.000 0.797 77 S HN 0.733 nan 8.310 nan 0.000 0.487 78 H N 0.681 120.054 119.070 0.505 0.000 2.575 78 H HA 0.195 4.751 4.556 0.000 0.000 0.267 78 H C 2.371 177.780 175.328 0.135 0.000 0.966 78 H CA 1.101 57.331 56.048 0.303 0.000 1.165 78 H CB 0.228 30.115 29.762 0.208 0.000 1.433 78 H HN 0.713 nan 8.280 nan 0.000 0.544 79 T N -2.371 112.314 114.554 0.218 0.000 3.067 79 T HA -0.033 4.317 4.350 -0.000 0.000 0.257 79 T C 2.057 176.481 174.700 -0.459 0.000 1.105 79 T CA 0.517 62.645 62.100 0.048 0.000 1.104 79 T CB -0.586 68.449 68.868 0.278 0.000 0.925 79 T HN 0.065 nan 8.240 nan 0.000 0.498 80 V N 2.980 122.458 119.914 -0.726 0.000 2.282 80 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 80 V C -0.118 175.230 176.094 -1.243 0.000 1.057 80 V CA 2.078 63.679 62.300 -1.166 0.000 1.032 80 V CB -1.730 29.047 31.823 -1.743 0.000 0.645 80 V HN 0.423 nan 8.190 nan 0.000 0.447 81 P HA -0.139 nan 4.420 nan 0.000 0.218 81 P C 0.806 177.371 177.300 -1.224 0.000 1.146 81 P CA 1.504 63.776 63.100 -1.381 0.000 0.813 81 P CB -0.144 30.604 31.700 -1.587 0.000 0.778 82 F N -2.741 116.727 119.950 -0.804 0.000 2.850 82 F HA 0.211 4.738 4.527 0.000 0.000 0.306 82 F C 1.408 176.731 175.800 -0.794 0.000 1.162 82 F CA -0.385 57.069 58.000 -0.910 0.000 1.327 82 F CB -0.641 37.391 39.000 -1.613 0.000 0.953 82 F HN -0.257 nan 8.300 nan 0.000 0.507 83 L N 0.065 120.981 121.223 -0.513 0.000 2.362 83 L HA -0.078 4.262 4.340 -0.000 0.000 0.219 83 L C 1.824 178.574 176.870 -0.201 0.000 1.134 83 L CA 1.235 55.858 54.840 -0.361 0.000 0.807 83 L CB -0.581 41.198 42.059 -0.467 0.000 0.927 83 L HN 0.241 nan 8.230 nan 0.000 0.447 84 L N -1.518 119.586 121.223 -0.198 0.000 2.585 84 L HA 0.154 4.494 4.340 -0.000 0.000 0.226 84 L C 1.064 177.904 176.870 -0.049 0.000 1.113 84 L CA 0.325 55.102 54.840 -0.107 0.000 0.876 84 L CB -0.277 41.714 42.059 -0.113 0.000 1.072 84 L HN 0.140 nan 8.230 nan 0.000 0.468 85 E N 0.102 120.268 120.200 -0.057 0.000 2.280 85 E HA 0.335 4.684 4.350 -0.000 0.000 0.264 85 E C -2.075 174.618 176.600 0.156 0.000 1.064 85 E CA -2.145 54.280 56.400 0.042 0.000 0.900 85 E CB -0.074 29.645 29.700 0.032 0.000 1.123 85 E HN -0.069 nan 8.360 nan 0.000 0.418 86 P HA -0.024 nan 4.420 nan 0.000 0.266 86 P C 0.116 177.609 177.300 0.322 0.000 1.195 86 P CA 0.163 63.376 63.100 0.189 0.000 0.768 86 P CB 0.351 32.127 31.700 0.126 0.000 0.838 87 D N 0.697 121.246 120.400 0.248 0.000 2.328 87 D HA -0.026 4.614 4.640 -0.000 0.000 0.221 87 D C -0.017 176.316 176.300 0.054 0.000 1.072 87 D CA 0.019 54.182 54.000 0.271 0.000 0.850 87 D CB -0.362 40.590 40.800 0.253 0.000 0.922 87 D HN 0.415 nan 8.370 nan 0.000 0.516 88 N N -0.327 118.383 118.700 0.016 0.000 2.710 88 N HA 0.355 5.095 4.740 -0.000 0.000 0.257 88 N C -1.881 173.601 175.510 -0.046 0.000 1.327 88 N CA -0.842 52.176 53.050 -0.053 0.000 0.861 88 N CB 1.665 40.140 38.487 -0.019 0.000 1.532 88 N HN -0.001 nan 8.380 nan 0.000 0.499 89 I N 0.375 120.904 120.570 -0.069 0.000 2.548 89 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 89 I C -0.438 175.656 176.117 -0.038 0.000 1.103 89 I CA 0.108 61.379 61.300 -0.048 0.000 1.049 89 I CB 0.615 38.575 38.000 -0.067 0.000 1.232 89 I HN 0.844 nan 8.210 nan 0.000 0.429 90 N N 5.309 123.996 118.700 -0.021 0.000 2.708 90 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 90 N C 0.913 176.411 175.510 -0.019 0.000 1.097 90 N CA 0.966 54.006 53.050 -0.017 0.000 0.710 90 N CB -0.977 37.499 38.487 -0.018 0.000 1.032 90 N HN 1.383 nan 8.380 nan 0.000 0.551 91 G N -1.005 107.783 108.800 -0.019 0.000 2.157 91 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.248 91 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.248 91 G C -0.095 174.788 174.900 -0.029 0.000 0.979 91 G CA 0.667 45.756 45.100 -0.018 0.000 0.650 91 G HN 0.426 nan 8.290 nan 0.000 0.529 92 K N 1.154 121.527 120.400 -0.046 0.000 2.206 92 K HA 0.539 4.859 4.320 -0.000 0.000 0.264 92 K C 0.245 176.786 176.600 -0.100 0.000 0.967 92 K CA -0.450 55.798 56.287 -0.064 0.000 0.844 92 K CB 1.342 33.801 32.500 -0.068 0.000 1.099 92 K HN 0.070 nan 8.250 nan 0.000 0.441 93 T N 2.204 116.698 114.554 -0.100 0.000 2.908 93 T HA -0.035 4.315 4.350 -0.000 0.000 0.301 93 T C 0.273 174.802 174.700 -0.285 0.000 1.019 93 T CA -0.105 61.911 62.100 -0.141 0.000 1.152 93 T CB -0.089 68.723 68.868 -0.092 0.000 0.966 93 T HN 0.545 nan 8.240 nan 0.000 0.540 94 C N 3.815 122.837 119.300 -0.464 0.000 2.601 94 C HA 0.499 4.959 4.460 -0.000 0.000 0.409 94 C C 1.224 175.507 174.990 -1.179 0.000 1.293 94 C CA -0.306 58.127 59.018 -0.974 0.000 2.101 94 C CB 0.019 26.837 27.740 -1.537 0.000 2.639 94 C HN 0.845 nan 8.230 nan 0.000 0.592 95 T N 1.743 115.680 114.554 -1.028 0.000 2.900 95 T HA 0.589 4.939 4.350 -0.000 0.000 0.295 95 T C -0.368 174.205 174.700 -0.211 0.000 1.044 95 T CA -0.244 61.541 62.100 -0.526 0.000 0.995 95 T CB 1.471 70.208 68.868 -0.219 0.000 1.072 95 T HN 0.835 nan 8.240 nan 0.000 0.473 96 A N 2.349 125.315 122.820 0.243 0.000 2.410 96 A HA 0.518 4.838 4.320 -0.000 0.000 0.292 96 A C 0.536 178.254 177.584 0.222 0.000 1.232 96 A CA -0.186 52.109 52.037 0.431 0.000 0.893 96 A CB -0.140 19.195 19.000 0.558 0.000 1.131 96 A HN 0.595 nan 8.150 nan 0.000 0.530 97 S N 2.564 118.345 115.700 0.135 0.000 2.430 97 S HA 0.353 4.823 4.470 -0.000 0.000 0.289 97 S C -0.399 174.257 174.600 0.093 0.000 1.143 97 S CA -0.620 57.637 58.200 0.095 0.000 1.067 97 S CB -0.271 62.925 63.200 -0.006 0.000 0.964 97 S HN 0.684 nan 8.310 nan 0.000 0.485 98 H N 5.488 124.490 119.070 -0.114 0.000 3.089 98 H HA 0.178 4.734 4.556 -0.000 0.000 0.262 98 H C 0.800 175.947 175.328 -0.303 0.000 1.160 98 H CA -0.649 55.313 56.048 -0.143 0.000 1.482 98 H CB 0.351 30.016 29.762 -0.161 0.000 1.511 98 H HN 0.406 nan 8.280 nan 0.000 0.483 99 L N 2.501 123.655 121.223 -0.116 0.000 2.265 99 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 99 L C 1.945 178.617 176.870 -0.330 0.000 1.117 99 L CA 1.091 55.789 54.840 -0.237 0.000 0.782 99 L CB -0.818 41.175 42.059 -0.110 0.000 0.914 99 L HN 0.802 nan 8.230 nan 0.000 0.441 100 C N -3.841 115.322 119.300 -0.228 0.000 2.697 100 C HA 0.255 4.715 4.460 -0.000 0.000 0.267 100 C C 1.232 176.182 174.990 -0.066 0.000 1.278 100 C CA -0.498 58.415 59.018 -0.175 0.000 1.708 100 C CB -1.723 25.931 27.740 -0.142 0.000 1.860 100 C HN 0.674 nan 8.230 nan 0.000 0.589 101 H N 0.815 119.877 119.070 -0.014 0.000 2.741 101 H HA -0.165 4.391 4.556 -0.000 0.000 0.305 101 H C -0.174 175.105 175.328 -0.082 0.000 1.169 101 H CA 1.198 57.201 56.048 -0.076 0.000 1.144 101 H CB -1.715 27.978 29.762 -0.116 0.000 1.397 101 H HN 0.694 nan 8.280 nan 0.000 0.409 102 N N 0.057 118.787 118.700 0.051 0.000 2.573 102 N HA 0.147 4.887 4.740 -0.000 0.000 0.262 102 N C 0.730 176.334 175.510 0.158 0.000 1.029 102 N CA 0.113 53.203 53.050 0.067 0.000 0.882 102 N CB 1.055 39.585 38.487 0.072 0.000 1.204 102 N HN 0.176 nan 8.380 nan 0.000 0.519 103 T N 2.036 116.619 114.554 0.048 0.000 2.759 103 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 103 T C 1.585 176.554 174.700 0.448 0.000 1.042 103 T CA 1.263 63.422 62.100 0.099 0.000 1.140 103 T CB 0.076 69.030 68.868 0.143 0.000 0.864 103 T HN 0.461 nan 8.240 nan 0.000 0.455 104 R N -0.220 120.483 120.500 0.338 0.000 2.280 104 R HA 0.137 4.477 4.340 -0.000 0.000 0.207 104 R C 1.070 177.484 176.300 0.190 0.000 1.043 104 R CA -0.084 56.105 56.100 0.149 0.000 1.006 104 R CB -0.364 30.009 30.300 0.122 0.000 0.885 104 R HN 0.340 nan 8.270 nan 0.000 0.467 105 C N 0.777 120.255 119.300 0.298 0.000 2.585 105 C HA 0.117 4.577 4.460 -0.000 0.000 0.406 105 C C 0.774 175.920 174.990 0.260 0.000 1.312 105 C CA -0.390 58.820 59.018 0.319 0.000 1.924 105 C CB -0.102 27.837 27.740 0.331 0.000 2.578 105 C HN 0.482 nan 8.230 nan 0.000 0.580 106 H N 2.105 121.277 119.070 0.169 0.000 2.674 106 H HA 0.268 4.824 4.556 0.000 0.000 0.274 106 H C 0.362 175.668 175.328 -0.036 0.000 1.121 106 H CA -0.157 55.937 56.048 0.078 0.000 1.132 106 H CB -0.208 29.451 29.762 -0.172 0.000 1.606 106 H HN 0.640 nan 8.280 nan 0.000 0.558 107 N N 3.235 121.953 118.700 0.029 0.000 2.434 107 N HA -0.033 4.707 4.740 -0.000 0.000 0.268 107 N C -1.565 173.893 175.510 -0.085 0.000 1.256 107 N CA -1.501 51.420 53.050 -0.214 0.000 0.914 107 N CB 1.151 39.426 38.487 -0.354 0.000 1.088 107 N HN 0.144 nan 8.380 nan 0.000 0.478 108 P HA -0.121 nan 4.420 nan 0.000 0.222 108 P C 1.124 178.419 177.300 -0.008 0.000 1.147 108 P CA 0.983 64.077 63.100 -0.010 0.000 0.790 108 P CB 0.315 31.991 31.700 -0.040 0.000 0.780 109 L N -1.447 119.742 121.223 -0.057 0.000 2.610 109 L HA 0.009 4.349 4.340 -0.000 0.000 0.232 109 L C 1.736 178.743 176.870 0.229 0.000 1.149 109 L CA 0.704 55.565 54.840 0.035 0.000 0.872 109 L CB -0.918 41.132 42.059 -0.016 0.000 0.992 109 L HN 0.162 nan 8.230 nan 0.000 0.447 110 H N -1.062 118.035 119.070 0.044 0.000 2.674 110 H HA 0.368 4.924 4.556 -0.000 0.000 0.274 110 H C -0.070 175.277 175.328 0.033 0.000 1.121 110 H CA -0.385 55.689 56.048 0.043 0.000 1.132 110 H CB 0.924 30.723 29.762 0.061 0.000 1.606 110 H HN 0.154 nan 8.280 nan 0.000 0.558 111 L N 1.301 122.640 121.223 0.194 0.000 2.354 111 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 111 L C -0.344 176.730 176.870 0.340 0.000 1.005 111 L CA -1.063 53.910 54.840 0.222 0.000 0.819 111 L CB 2.294 44.514 42.059 0.268 0.000 1.311 111 L HN 0.221 nan 8.230 nan 0.000 0.423 112 C N -0.851 118.593 119.300 0.241 0.000 3.090 112 C HA 0.539 4.999 4.460 -0.000 0.000 0.305 112 C C -1.155 173.702 174.990 -0.221 0.000 1.292 112 C CA -0.877 58.176 59.018 0.058 0.000 1.482 112 C CB 1.931 29.682 27.740 0.019 0.000 1.897 112 C HN 0.988 nan 8.230 nan 0.000 0.469 113 W N 3.191 123.992 121.300 -0.832 0.000 2.294 113 W HA 0.571 5.231 4.660 0.000 0.000 0.314 113 W C -0.519 175.781 176.519 -0.366 0.000 1.044 113 W CA -0.103 56.740 57.345 -0.836 0.000 1.284 113 W CB 0.981 29.701 29.460 -1.234 0.000 1.231 113 W HN 1.030 nan 8.180 nan 0.000 0.419 114 E N 2.147 122.117 120.200 -0.384 0.000 2.447 114 E HA 0.319 4.669 4.350 -0.000 0.000 0.279 114 E C -0.849 175.565 176.600 -0.310 0.000 1.053 114 E CA -0.842 55.385 56.400 -0.289 0.000 0.840 114 E CB 1.080 30.700 29.700 -0.133 0.000 1.409 114 E HN 0.182 nan 8.360 nan 0.000 0.461 115 S N 0.233 115.811 115.700 -0.203 0.000 2.580 115 S HA 0.032 4.502 4.470 -0.000 0.000 0.266 115 S C 1.170 175.704 174.600 -0.111 0.000 1.354 115 S CA -0.673 57.430 58.200 -0.162 0.000 1.008 115 S CB 0.525 63.667 63.200 -0.096 0.000 0.898 115 S HN 0.626 nan 8.310 nan 0.000 0.555 116 L N 0.283 121.454 121.223 -0.087 0.000 2.131 116 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 116 L C 1.829 178.703 176.870 0.006 0.000 1.092 116 L CA 1.740 56.557 54.840 -0.038 0.000 0.759 116 L CB -0.723 41.320 42.059 -0.026 0.000 0.903 116 L HN 0.766 nan 8.230 nan 0.000 0.435 117 D N -0.016 120.387 120.400 0.005 0.000 2.117 117 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 117 D C 1.741 178.084 176.300 0.071 0.000 0.982 117 D CA 1.111 55.133 54.000 0.037 0.000 0.828 117 D CB 0.017 40.827 40.800 0.016 0.000 0.967 117 D HN 0.284 nan 8.370 nan 0.000 0.464 118 D N -0.006 120.424 120.400 0.049 0.000 2.144 118 D HA -0.125 4.514 4.640 -0.000 0.000 0.200 118 D C 1.775 178.119 176.300 0.074 0.000 0.978 118 D CA 0.454 54.508 54.000 0.090 0.000 0.833 118 D CB -0.275 40.556 40.800 0.051 0.000 0.961 118 D HN 0.109 nan 8.370 nan 0.000 0.470 119 N N 1.533 120.250 118.700 0.028 0.000 2.013 119 N HA -0.176 4.564 4.740 -0.000 0.000 0.195 119 N C 1.495 177.053 175.510 0.080 0.000 1.051 119 N CA 1.368 54.431 53.050 0.021 0.000 0.851 119 N CB -0.038 38.450 38.487 0.002 0.000 1.044 119 N HN 0.079 nan 8.380 nan 0.000 0.422 120 K N -0.329 120.143 120.400 0.120 0.000 2.044 120 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 120 K C 2.066 178.880 176.600 0.357 0.000 1.049 120 K CA 1.392 57.806 56.287 0.213 0.000 0.927 120 K CB -0.651 32.002 32.500 0.255 0.000 0.713 120 K HN 0.357 nan 8.250 nan 0.000 0.443 121 G N 1.419 110.430 108.800 0.351 0.000 2.499 121 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 121 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 121 G C 1.251 176.413 174.900 0.437 0.000 1.109 121 G CA 0.592 45.964 45.100 0.453 0.000 0.749 121 G HN 0.296 nan 8.290 nan 0.000 0.568 122 R N 0.127 120.780 120.500 0.255 0.000 2.280 122 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 122 R C 1.787 178.182 176.300 0.159 0.000 1.043 122 R CA 0.623 56.830 56.100 0.179 0.000 1.006 122 R CB -0.145 30.175 30.300 0.032 0.000 0.885 122 R HN 0.233 nan 8.270 nan 0.000 0.467 123 N N -0.006 118.671 118.700 -0.038 0.000 2.309 123 N HA -0.141 4.599 4.740 -0.000 0.000 0.182 123 N C 0.744 175.887 175.510 -0.612 0.000 1.018 123 N CA 0.926 53.613 53.050 -0.606 0.000 0.876 123 N CB 0.061 37.848 38.487 -1.167 0.000 0.972 123 N HN 0.388 nan 8.380 nan 0.000 0.434 124 W N -0.038 121.300 121.300 0.064 0.000 3.132 124 W HA 0.313 4.974 4.660 0.001 0.000 0.364 124 W C 0.134 176.775 176.519 0.202 0.000 1.129 124 W CA -1.132 56.289 57.345 0.126 0.000 1.815 124 W CB -0.589 28.930 29.460 0.098 0.000 1.099 124 W HN -0.125 nan 8.180 nan 0.000 0.605 125 C N 4.485 123.960 119.300 0.292 0.000 2.637 125 C HA 0.066 4.526 4.460 -0.000 0.000 0.418 125 C C 0.176 175.160 174.990 -0.010 0.000 1.319 125 C CA -1.312 57.836 59.018 0.216 0.000 1.949 125 C CB 0.662 28.552 27.740 0.249 0.000 2.639 125 C HN 0.055 nan 8.230 nan 0.000 0.594 126 P HA 0.137 nan 4.420 nan 0.000 0.222 126 P C 0.548 177.610 177.300 -0.396 0.000 1.147 126 P CA 1.885 64.570 63.100 -0.693 0.000 0.790 126 P CB -0.094 31.336 31.700 -0.450 0.000 0.780 127 G N -0.185 108.524 108.800 -0.152 0.000 2.515 127 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.686 127 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.686 127 G C -2.443 172.435 174.900 -0.036 0.000 1.274 127 G CA -0.256 44.796 45.100 -0.079 0.000 0.874 127 G HN -0.167 nan 8.290 nan 0.000 0.631 128 P HA -0.088 nan 4.420 nan 0.000 0.219 128 P C 0.878 178.173 177.300 -0.007 0.000 1.146 128 P CA 1.331 64.432 63.100 0.002 0.000 0.808 128 P CB 0.108 31.811 31.700 0.004 0.000 0.779 129 N N -1.452 117.235 118.700 -0.022 0.000 2.187 129 N HA 0.106 4.845 4.740 -0.000 0.000 0.212 129 N C 1.287 176.775 175.510 -0.035 0.000 1.152 129 N CA 0.285 53.324 53.050 -0.020 0.000 0.872 129 N CB 0.751 39.230 38.487 -0.012 0.000 1.025 129 N HN 0.180 nan 8.380 nan 0.000 0.514 130 G N -0.641 108.121 108.800 -0.064 0.000 3.377 130 G HA2 0.364 4.324 3.960 -0.000 0.000 0.257 130 G HA3 0.364 4.324 3.960 -0.000 0.000 0.257 130 G C 0.826 175.680 174.900 -0.078 0.000 1.038 130 G CA 0.263 45.306 45.100 -0.096 0.000 0.809 130 G HN 0.249 nan 8.290 nan 0.000 0.526 131 G N -0.893 107.881 108.800 -0.043 0.000 2.164 131 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.154 131 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.154 131 G C 0.503 175.398 174.900 -0.009 0.000 1.014 131 G CA -0.073 45.015 45.100 -0.020 0.000 0.683 131 G HN 1.021 nan 8.290 nan 0.000 0.500 132 C N 1.720 121.020 119.300 0.000 0.000 2.596 132 C HA 0.471 4.930 4.460 -0.000 0.000 0.414 132 C C 1.992 177.001 174.990 0.032 0.000 1.396 132 C CA 0.831 59.878 59.018 0.048 0.000 1.698 132 C CB -0.057 27.737 27.740 0.090 0.000 2.572 132 C HN 1.390 nan 8.230 nan 0.000 0.604 133 V N 2.698 122.603 119.914 -0.014 0.000 3.176 133 V HA 0.341 4.461 4.120 -0.000 0.000 0.332 133 V C 0.546 176.605 176.094 -0.059 0.000 1.414 133 V CA -0.133 62.143 62.300 -0.041 0.000 1.133 133 V CB -1.576 30.207 31.823 -0.067 0.000 1.088 133 V HN 0.935 nan 8.190 nan 0.000 0.473 134 H N 1.166 120.248 119.070 0.020 0.000 2.886 134 H HA 0.557 5.114 4.556 0.001 0.000 0.329 134 H C 1.642 176.979 175.328 0.016 0.000 1.044 134 H CA 0.758 56.819 56.048 0.021 0.000 1.456 134 H CB 1.857 31.634 29.762 0.026 0.000 1.464 134 H HN 0.380 nan 8.280 nan 0.000 0.573 135 A N 3.750 126.640 122.820 0.117 0.000 1.892 135 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 135 A C 1.013 178.644 177.584 0.078 0.000 1.188 135 A CA 1.240 53.320 52.037 0.073 0.000 0.631 135 A CB -0.168 18.865 19.000 0.054 0.000 0.822 135 A HN 0.443 nan 8.150 nan 0.000 0.447 136 V N 1.058 121.027 119.914 0.092 0.000 2.304 136 V HA 0.232 4.352 4.120 -0.000 0.000 0.262 136 V C 0.366 176.504 176.094 0.072 0.000 1.061 136 V CA -0.416 61.923 62.300 0.065 0.000 0.872 136 V CB 0.633 32.483 31.823 0.046 0.000 1.077 136 V HN 0.309 nan 8.190 nan 0.000 0.480 137 V N 6.293 126.248 119.914 0.068 0.000 2.814 137 V HA -0.029 4.091 4.120 -0.000 0.000 0.307 137 V C 0.767 176.875 176.094 0.023 0.000 1.089 137 V CA 0.202 62.542 62.300 0.066 0.000 1.212 137 V CB 0.646 32.500 31.823 0.051 0.000 0.912 137 V HN 1.010 nan 8.190 nan 0.000 0.497 138 C N 6.485 125.797 119.300 0.020 0.000 2.689 138 C HA 0.172 4.632 4.460 -0.000 0.000 0.409 138 C C 1.783 176.763 174.990 -0.017 0.000 1.293 138 C CA -0.353 58.649 59.018 -0.026 0.000 2.136 138 C CB 0.042 27.784 27.740 0.003 0.000 2.719 138 C HN 0.926 nan 8.230 nan 0.000 0.644 139 L N 1.147 122.342 121.223 -0.046 0.000 2.375 139 L HA 0.103 4.442 4.340 -0.000 0.000 0.215 139 L C 1.032 177.877 176.870 -0.043 0.000 1.108 139 L CA 0.891 55.697 54.840 -0.057 0.000 0.830 139 L CB -0.332 41.648 42.059 -0.130 0.000 0.959 139 L HN 0.806 nan 8.230 nan 0.000 0.457 140 R N -2.596 117.894 120.500 -0.017 0.000 2.766 140 R HA 0.247 4.587 4.340 -0.000 0.000 0.270 140 R C 0.405 176.711 176.300 0.010 0.000 1.035 140 R CA -0.695 55.405 56.100 -0.001 0.000 0.911 140 R CB 0.758 31.062 30.300 0.007 0.000 1.243 140 R HN -0.214 nan 8.270 nan 0.000 0.460 141 Q N 0.423 120.208 119.800 -0.026 0.000 1.967 141 Q HA 0.017 4.357 4.340 -0.000 0.000 0.210 141 Q C -0.174 175.791 176.000 -0.058 0.000 1.005 141 Q CA 2.393 58.152 55.803 -0.074 0.000 0.862 141 Q CB -0.336 28.348 28.738 -0.091 0.000 0.939 141 Q HN 0.969 nan 8.270 nan 0.000 0.417 142 G N -0.969 107.766 108.800 -0.108 0.000 2.873 142 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.507 142 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.507 142 G C -2.483 172.227 174.900 -0.318 0.000 1.440 142 G CA -0.352 44.560 45.100 -0.312 0.000 1.016 142 G HN 0.129 nan 8.290 nan 0.000 0.615 143 P HA -0.051 nan 4.420 nan 0.000 0.218 143 P C 1.631 178.768 177.300 -0.272 0.000 1.146 143 P CA 0.744 63.649 63.100 -0.325 0.000 0.813 143 P CB 0.289 31.772 31.700 -0.362 0.000 0.778 144 L N -3.665 117.311 121.223 -0.412 0.000 2.640 144 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 144 L C 0.570 177.381 176.870 -0.099 0.000 1.123 144 L CA -0.935 53.678 54.840 -0.378 0.000 0.900 144 L CB -1.612 39.897 42.059 -0.916 0.000 1.146 144 L HN -0.020 nan 8.230 nan 0.000 0.484 145 Y N 0.816 121.047 120.300 -0.115 0.000 2.511 145 Y HA 0.436 4.985 4.550 -0.001 0.000 0.332 145 Y C 0.850 176.780 175.900 0.051 0.000 1.177 145 Y CA 0.720 58.850 58.100 0.050 0.000 1.422 145 Y CB 0.361 38.836 38.460 0.025 0.000 1.271 145 Y HN 0.154 nan 8.280 nan 0.000 0.550 146 G N 4.871 113.252 108.800 -0.700 0.000 2.341 146 G HA2 0.079 4.039 3.960 -0.000 0.000 0.293 146 G HA3 0.079 4.039 3.960 -0.000 0.000 0.293 146 G C -2.216 172.487 174.900 -0.329 0.000 1.298 146 G CA -0.457 44.343 45.100 -0.499 0.000 0.868 146 G HN 0.486 nan 8.290 nan 0.000 0.540 147 P HA 0.297 nan 4.420 nan 0.000 0.223 147 P C 1.201 178.457 177.300 -0.073 0.000 1.151 147 P CA 1.961 64.989 63.100 -0.120 0.000 0.787 147 P CB -0.050 31.602 31.700 -0.080 0.000 0.788 148 G N 0.005 108.774 108.800 -0.051 0.000 2.757 148 G HA2 0.145 4.105 3.960 -0.000 0.000 0.638 148 G HA3 0.145 4.105 3.960 -0.000 0.000 0.638 148 G C -0.433 174.458 174.900 -0.016 0.000 1.344 148 G CA -0.412 44.678 45.100 -0.015 0.000 0.855 148 G HN 0.544 nan 8.290 nan 0.000 0.537 149 A N -0.058 122.758 122.820 -0.006 0.000 3.317 149 A HA 0.718 5.037 4.320 -0.000 0.000 0.307 149 A C 0.401 177.980 177.584 -0.009 0.000 1.003 149 A CA 0.806 52.839 52.037 -0.008 0.000 0.882 149 A CB 0.246 19.244 19.000 -0.003 0.000 1.136 149 A HN 1.543 nan 8.150 nan 0.000 0.488 150 T N 0.811 115.356 114.554 -0.015 0.000 2.834 150 T HA 0.200 4.550 4.350 -0.000 0.000 0.298 150 T C 1.537 176.227 174.700 -0.016 0.000 0.966 150 T CA -0.013 62.076 62.100 -0.018 0.000 1.141 150 T CB 1.444 70.297 68.868 -0.025 0.000 0.905 150 T HN 0.230 nan 8.240 nan 0.000 0.535 151 V N 2.035 121.940 119.914 -0.015 0.000 2.535 151 V HA 0.251 4.371 4.120 -0.000 0.000 0.246 151 V C 1.082 177.167 176.094 -0.016 0.000 1.045 151 V CA 1.357 63.649 62.300 -0.013 0.000 1.058 151 V CB -0.285 31.531 31.823 -0.011 0.000 0.689 151 V HN 1.042 nan 8.190 nan 0.000 0.461 152 A N -1.106 121.702 122.820 -0.020 0.000 2.488 152 A HA 0.754 5.073 4.320 -0.000 0.000 0.298 152 A C -0.082 177.486 177.584 -0.027 0.000 1.044 152 A CA 0.129 52.153 52.037 -0.022 0.000 0.693 152 A CB 1.358 20.345 19.000 -0.022 0.000 1.272 152 A HN 0.299 nan 8.150 nan 0.000 0.402 153 G N 0.548 109.332 108.800 -0.027 0.000 2.568 153 G HA2 0.685 4.645 3.960 -0.000 0.000 0.293 153 G HA3 0.685 4.645 3.960 -0.000 0.000 0.293 153 G C -2.711 172.166 174.900 -0.037 0.000 1.347 153 G CA -1.599 43.482 45.100 -0.032 0.000 1.039 153 G HN 0.540 nan 8.290 nan 0.000 0.523 154 P HA 0.234 nan 4.420 nan 0.000 0.267 154 P C -0.828 176.447 177.300 -0.041 0.000 1.209 154 P CA 0.285 63.355 63.100 -0.050 0.000 0.763 154 P CB 0.588 32.260 31.700 -0.047 0.000 0.816 155 Q N 1.443 121.212 119.800 -0.051 0.000 2.482 155 Q HA 0.598 4.938 4.340 -0.000 0.000 0.286 155 Q C -1.352 174.627 176.000 -0.035 0.000 1.007 155 Q CA -1.147 54.637 55.803 -0.031 0.000 0.801 155 Q CB 2.205 30.929 28.738 -0.023 0.000 1.455 155 Q HN 0.500 nan 8.270 nan 0.000 0.398 156 Q N 0.162 119.966 119.800 0.006 0.000 2.379 156 Q HA 0.533 4.873 4.340 -0.000 0.000 0.278 156 Q C -0.649 175.385 176.000 0.057 0.000 1.068 156 Q CA -0.975 54.858 55.803 0.050 0.000 0.816 156 Q CB 2.088 30.911 28.738 0.141 0.000 1.387 156 Q HN 0.684 nan 8.270 nan 0.000 0.413 157 R N 1.359 121.902 120.500 0.072 0.000 2.112 157 R HA 0.155 4.495 4.340 -0.000 0.000 0.216 157 R C 0.950 177.269 176.300 0.032 0.000 1.080 157 R CA 1.167 57.294 56.100 0.046 0.000 0.996 157 R CB 0.237 30.565 30.300 0.047 0.000 0.902 157 R HN 0.759 nan 8.270 nan 0.000 0.449 158 G N -0.008 108.818 108.800 0.044 0.000 2.945 158 G HA2 0.137 4.097 3.960 -0.000 0.000 0.156 158 G HA3 0.137 4.097 3.960 -0.000 0.000 0.156 158 G C -0.238 174.614 174.900 -0.080 0.000 1.375 158 G CA -0.135 44.933 45.100 -0.054 0.000 1.039 158 G HN 0.230 nan 8.290 nan 0.000 0.586 159 S N -1.917 113.632 115.700 -0.252 0.000 2.569 159 S HA 0.308 4.778 4.470 -0.000 0.000 0.215 159 S C -0.190 174.241 174.600 -0.283 0.000 1.096 159 S CA -0.429 57.659 58.200 -0.187 0.000 1.183 159 S CB -0.117 62.993 63.200 -0.149 0.000 1.324 159 S HN 0.592 nan 8.310 nan 0.000 0.421 160 H N 0.088 119.033 119.070 -0.208 0.000 2.622 160 H HA 0.451 5.006 4.556 -0.001 0.000 0.269 160 H C -0.585 174.314 175.328 -0.715 0.000 0.977 160 H CA 0.050 55.791 56.048 -0.512 0.000 1.179 160 H CB 0.415 29.729 29.762 -0.747 0.000 1.458 160 H HN 0.443 nan 8.280 nan 0.000 0.531 161 F N 0.462 120.464 119.950 0.087 0.000 2.598 161 F HA 0.494 5.020 4.527 -0.001 0.000 0.327 161 F C -0.155 175.659 175.800 0.023 0.000 1.057 161 F CA -1.458 56.572 58.000 0.050 0.000 0.957 161 F CB 1.622 40.646 39.000 0.039 0.000 1.278 161 F HN -0.260 nan 8.300 nan 0.000 0.484 162 V N -1.320 118.728 119.914 0.223 0.000 3.114 162 V HA 0.754 4.874 4.120 -0.000 0.000 0.308 162 V C -0.679 175.475 176.094 0.100 0.000 1.168 162 V CA -1.067 61.304 62.300 0.118 0.000 1.015 162 V CB 1.068 32.934 31.823 0.071 0.000 1.050 162 V HN 0.611 nan 8.190 nan 0.000 0.433 163 V N 0.000 119.949 119.914 0.059 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.321 62.300 0.035 0.000 1.235 163 V CB 0.000 31.834 31.823 0.018 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556