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 3ae4_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.705 174.700 0.009 0.000 1.109 6 T CA 0.000 62.106 62.100 0.010 0.000 1.349 6 T CB 0.000 68.874 68.868 0.009 0.000 0.612 7 T N 0.008 114.569 114.554 0.011 0.000 2.788 7 T HA 0.670 5.020 4.350 -0.001 0.000 0.287 7 T C 1.865 176.571 174.700 0.011 0.000 1.007 7 T CA -0.193 61.913 62.100 0.010 0.000 1.005 7 T CB 1.067 69.942 68.868 0.012 0.000 1.012 7 T HN 0.560 nan 8.240 nan 0.000 0.530 8 A N 0.454 123.279 122.820 0.008 0.000 1.972 8 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 8 A C 2.326 179.921 177.584 0.018 0.000 1.169 8 A CA 1.600 53.641 52.037 0.005 0.000 0.635 8 A CB -0.821 18.178 19.000 -0.002 0.000 0.810 8 A HN 0.925 nan 8.150 nan 0.000 0.446 9 K N -0.187 120.228 120.400 0.026 0.000 2.155 9 K HA -0.130 4.189 4.320 -0.001 0.000 0.203 9 K C 1.736 178.369 176.600 0.056 0.000 1.052 9 K CA 1.461 57.773 56.287 0.042 0.000 0.948 9 K CB -0.117 32.404 32.500 0.034 0.000 0.728 9 K HN 0.641 nan 8.250 nan 0.000 0.448 10 E N 0.363 120.590 120.200 0.044 0.000 2.152 10 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 10 E C 1.795 178.431 176.600 0.059 0.000 0.983 10 E CA 0.834 57.264 56.400 0.050 0.000 0.818 10 E CB 0.140 29.861 29.700 0.035 0.000 0.758 10 E HN 0.362 nan 8.360 nan 0.000 0.467 11 E N 0.344 120.572 120.200 0.046 0.000 2.110 11 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 11 E C 2.032 178.674 176.600 0.070 0.000 0.988 11 E CA 0.999 57.424 56.400 0.042 0.000 0.804 11 E CB 0.004 29.709 29.700 0.009 0.000 0.745 11 E HN 0.291 nan 8.360 nan 0.000 0.458 12 M N 0.231 119.881 119.600 0.085 0.000 2.156 12 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 12 M C 2.271 178.759 176.300 0.314 0.000 1.067 12 M CA 0.958 56.349 55.300 0.152 0.000 1.131 12 M CB -0.019 32.681 32.600 0.166 0.000 1.368 12 M HN -0.030 nan 8.290 nan 0.000 0.416 13 E N 0.838 121.183 120.200 0.241 0.000 2.153 13 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 13 E C 1.948 178.675 176.600 0.211 0.000 0.988 13 E CA 1.218 57.764 56.400 0.242 0.000 0.811 13 E CB 0.084 29.870 29.700 0.143 0.000 0.746 13 E HN 0.477 nan 8.360 nan 0.000 0.466 14 R N -0.862 119.731 120.500 0.155 0.000 2.153 14 R HA -0.051 4.289 4.340 -0.001 0.000 0.218 14 R C 2.225 178.581 176.300 0.092 0.000 1.072 14 R CA 0.735 56.897 56.100 0.105 0.000 0.990 14 R CB -0.260 30.083 30.300 0.072 0.000 0.889 14 R HN 0.142 nan 8.270 nan 0.000 0.452 15 F N -0.191 119.716 119.950 -0.071 0.000 2.113 15 F HA -0.178 4.349 4.527 -0.001 0.000 0.297 15 F C 1.322 176.981 175.800 -0.235 0.000 1.103 15 F CA 1.394 59.260 58.000 -0.223 0.000 1.248 15 F CB -0.163 38.598 39.000 -0.400 0.000 0.999 15 F HN -0.037 nan 8.300 nan 0.000 0.475 16 W N 0.834 122.166 121.300 0.053 0.000 2.436 16 W HA -0.035 4.624 4.660 -0.001 0.000 0.284 16 W C 2.392 178.856 176.519 -0.092 0.000 1.225 16 W CA 0.739 58.046 57.345 -0.063 0.000 1.271 16 W CB -0.588 28.929 29.460 0.095 0.000 1.114 16 W HN -0.019 nan 8.180 nan 0.000 0.559 17 N N 0.868 119.658 118.700 0.150 0.000 2.188 17 N HA -0.174 4.566 4.740 -0.001 0.000 0.184 17 N C 1.683 177.190 175.510 -0.004 0.000 1.018 17 N CA 1.402 54.494 53.050 0.071 0.000 0.858 17 N CB -0.163 38.365 38.487 0.068 0.000 0.989 17 N HN 0.224 nan 8.380 nan 0.000 0.426 18 K N 1.088 121.446 120.400 -0.070 0.000 2.007 18 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 18 K C 1.642 178.155 176.600 -0.145 0.000 1.047 18 K CA 1.140 57.363 56.287 -0.106 0.000 0.937 18 K CB 0.082 32.505 32.500 -0.128 0.000 0.718 18 K HN 0.027 nan 8.250 nan 0.000 0.438 19 N N 0.774 119.314 118.700 -0.267 0.000 2.171 19 N HA -0.088 4.652 4.740 -0.001 0.000 0.184 19 N C 1.898 177.340 175.510 -0.112 0.000 1.021 19 N CA 1.144 54.035 53.050 -0.266 0.000 0.854 19 N CB -0.140 38.025 38.487 -0.537 0.000 0.994 19 N HN 0.201 nan 8.380 nan 0.000 0.426 20 L N 0.120 121.320 121.223 -0.039 0.000 2.083 20 L HA -0.034 4.305 4.340 -0.001 0.000 0.209 20 L C 2.126 178.999 176.870 0.004 0.000 1.083 20 L CA 1.173 56.028 54.840 0.024 0.000 0.752 20 L CB -0.622 41.484 42.059 0.078 0.000 0.899 20 L HN 0.178 nan 8.230 nan 0.000 0.433 21 G N -0.765 108.030 108.800 -0.009 0.000 2.920 21 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.208 21 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.208 21 G C 0.560 175.449 174.900 -0.018 0.000 1.159 21 G CA 0.429 45.524 45.100 -0.009 0.000 0.784 21 G HN 0.410 nan 8.290 nan 0.000 0.535 22 S N -0.464 115.217 115.700 -0.031 0.000 2.621 22 S HA 0.257 4.727 4.470 -0.001 0.000 0.302 22 S C 0.696 175.283 174.600 -0.022 0.000 1.093 22 S CA -0.775 57.406 58.200 -0.032 0.000 1.017 22 S CB 1.332 64.500 63.200 -0.053 0.000 1.077 22 S HN 0.336 nan 8.310 nan 0.000 0.517 23 N N 0.580 119.270 118.700 -0.017 0.000 2.413 23 N HA -0.004 4.735 4.740 -0.001 0.000 0.207 23 N C -0.243 175.261 175.510 -0.011 0.000 1.206 23 N CA -0.375 52.669 53.050 -0.010 0.000 0.832 23 N CB -0.029 38.454 38.487 -0.006 0.000 1.037 23 N HN 0.392 nan 8.380 nan 0.000 0.467 24 R N 2.213 122.701 120.500 -0.020 0.000 2.442 24 R HA 0.216 4.555 4.340 -0.001 0.000 0.291 24 R C -1.784 174.512 176.300 -0.007 0.000 1.069 24 R CA -1.021 55.067 56.100 -0.021 0.000 1.022 24 R CB 0.331 30.605 30.300 -0.044 0.000 0.976 24 R HN 0.283 nan 8.270 nan 0.000 0.443 25 P HA 0.164 nan 4.420 nan 0.000 0.278 25 P C -0.773 176.544 177.300 0.027 0.000 1.258 25 P CA -0.575 62.535 63.100 0.017 0.000 0.811 25 P CB 0.896 32.605 31.700 0.015 0.000 1.063 26 L N 1.160 122.413 121.223 0.049 0.000 2.312 26 L HA 0.226 4.565 4.340 -0.001 0.000 0.281 26 L C 0.612 177.530 176.870 0.079 0.000 1.070 26 L CA -0.389 54.497 54.840 0.077 0.000 0.805 26 L CB 1.064 43.193 42.059 0.116 0.000 1.174 26 L HN 0.516 nan 8.230 nan 0.000 0.434 27 S N 4.878 120.630 115.700 0.086 0.000 2.531 27 S HA 0.356 4.825 4.470 -0.001 0.000 0.279 27 S C -2.262 172.405 174.600 0.111 0.000 1.305 27 S CA -1.295 56.952 58.200 0.077 0.000 1.058 27 S CB 0.352 63.594 63.200 0.069 0.000 0.899 27 S HN 0.415 nan 8.310 nan 0.000 0.493 28 P HA 0.097 nan 4.420 nan 0.000 0.266 28 P C 0.309 177.602 177.300 -0.011 0.000 1.195 28 P CA -0.006 63.053 63.100 -0.067 0.000 0.768 28 P CB 0.431 32.087 31.700 -0.073 0.000 0.838 29 H N 2.619 121.701 119.070 0.019 0.000 3.309 29 H HA 0.072 4.628 4.556 -0.001 0.000 0.195 29 H C 1.655 176.982 175.328 -0.002 0.000 1.202 29 H CA 0.224 56.276 56.048 0.007 0.000 1.470 29 H CB -0.892 28.861 29.762 -0.015 0.000 1.411 29 H HN 0.215 nan 8.280 nan 0.000 0.477 30 I N 1.655 122.257 120.570 0.053 0.000 2.361 30 I HA -0.107 4.063 4.170 -0.001 0.000 0.251 30 I C 2.049 178.099 176.117 -0.112 0.000 1.133 30 I CA 1.594 62.884 61.300 -0.017 0.000 1.413 30 I CB -1.457 36.601 38.000 0.097 0.000 1.073 30 I HN 0.206 nan 8.210 nan 0.000 0.424 31 T N 1.822 116.302 114.554 -0.124 0.000 2.881 31 T HA -0.052 4.298 4.350 -0.001 0.000 0.270 31 T C 1.671 176.320 174.700 -0.085 0.000 1.068 31 T CA 2.132 64.182 62.100 -0.083 0.000 1.131 31 T CB -0.512 68.293 68.868 -0.106 0.000 0.871 31 T HN 0.687 nan 8.240 nan 0.000 0.479 32 I N -4.182 116.332 120.570 -0.093 0.000 4.471 32 I HA 0.430 4.600 4.170 -0.001 0.000 0.326 32 I C 0.467 176.509 176.117 -0.125 0.000 1.300 32 I CA -0.849 60.400 61.300 -0.085 0.000 1.237 32 I CB -0.162 37.812 38.000 -0.043 0.000 1.195 32 I HN -0.087 nan 8.210 nan 0.000 0.427 33 Y N 4.837 124.994 120.300 -0.237 0.000 2.411 33 Y HA 0.326 4.876 4.550 -0.001 0.000 0.333 33 Y C 1.046 176.689 175.900 -0.428 0.000 1.186 33 Y CA -0.590 57.356 58.100 -0.257 0.000 1.381 33 Y CB 0.611 38.951 38.460 -0.200 0.000 1.273 33 Y HN 0.263 nan 8.280 nan 0.000 0.546 34 R N 4.232 124.320 120.500 -0.688 0.000 2.438 34 R HA 0.132 4.472 4.340 -0.001 0.000 0.287 34 R C -1.383 174.765 176.300 -0.253 0.000 1.077 34 R CA -0.476 55.353 56.100 -0.451 0.000 1.034 34 R CB 0.303 30.386 30.300 -0.361 0.000 0.993 34 R HN 0.661 nan 8.270 nan 0.000 0.459 35 W N 2.948 124.268 121.300 0.033 0.000 2.381 35 W HA 0.110 4.770 4.660 -0.001 0.000 0.321 35 W C 0.313 176.865 176.519 0.056 0.000 1.407 35 W CA -0.262 57.123 57.345 0.068 0.000 1.274 35 W CB 0.757 30.251 29.460 0.056 0.000 1.310 35 W HN 0.710 nan 8.180 nan 0.000 0.551 36 S N 3.045 118.952 115.700 0.346 0.000 2.536 36 S HA 0.327 4.797 4.470 -0.001 0.000 0.298 36 S C 0.222 174.953 174.600 0.219 0.000 1.083 36 S CA -0.962 57.370 58.200 0.220 0.000 0.995 36 S CB 1.835 65.133 63.200 0.163 0.000 1.058 36 S HN 0.530 nan 8.310 nan 0.000 0.488 37 L N 2.250 123.569 121.223 0.161 0.000 2.013 37 L HA 0.068 4.408 4.340 -0.001 0.000 0.212 37 L C -1.055 175.915 176.870 0.168 0.000 1.073 37 L CA 2.173 57.103 54.840 0.150 0.000 0.753 37 L CB -1.341 40.790 42.059 0.121 0.000 0.890 37 L HN 0.589 nan 8.230 nan 0.000 0.432 38 P HA -0.232 nan 4.420 nan 0.000 0.215 38 P C 1.899 179.303 177.300 0.174 0.000 1.157 38 P CA 1.838 65.020 63.100 0.137 0.000 0.874 38 P CB -0.130 31.606 31.700 0.060 0.000 0.790 39 M N -0.548 119.168 119.600 0.192 0.000 2.059 39 M HA -0.164 4.316 4.480 -0.001 0.000 0.259 39 M C 2.017 178.476 176.300 0.266 0.000 1.072 39 M CA 2.398 57.838 55.300 0.234 0.000 1.117 39 M CB -0.710 32.062 32.600 0.287 0.000 1.320 39 M HN -0.130 nan 8.290 nan 0.000 0.408 40 A N 0.155 123.137 122.820 0.270 0.000 2.032 40 A HA -0.226 4.094 4.320 -0.001 0.000 0.221 40 A C 2.019 179.722 177.584 0.197 0.000 1.165 40 A CA 2.085 54.235 52.037 0.188 0.000 0.645 40 A CB -0.829 18.233 19.000 0.103 0.000 0.807 40 A HN 0.706 nan 8.150 nan 0.000 0.453 41 M N -1.860 117.892 119.600 0.254 0.000 2.447 41 M HA -0.011 4.468 4.480 -0.001 0.000 0.264 41 M C 2.341 178.883 176.300 0.403 0.000 1.095 41 M CA 1.107 56.621 55.300 0.357 0.000 1.125 41 M CB -0.032 32.779 32.600 0.351 0.000 1.389 41 M HN 0.460 nan 8.290 nan 0.000 0.459 42 S N 0.942 116.845 115.700 0.338 0.000 2.395 42 S HA 0.034 4.504 4.470 -0.001 0.000 0.225 42 S C 1.749 176.538 174.600 0.314 0.000 1.027 42 S CA 0.638 59.049 58.200 0.351 0.000 0.965 42 S CB -0.068 63.311 63.200 0.297 0.000 0.812 42 S HN 0.336 nan 8.310 nan 0.000 0.482 43 I N 0.935 121.660 120.570 0.259 0.000 2.163 43 I HA -0.253 3.916 4.170 -0.001 0.000 0.243 43 I C 2.398 178.637 176.117 0.203 0.000 1.085 43 I CA 1.037 62.463 61.300 0.210 0.000 1.347 43 I CB -0.553 37.555 38.000 0.180 0.000 1.044 43 I HN 0.392 nan 8.210 nan 0.000 0.408 44 C N -0.342 119.088 119.300 0.216 0.000 2.422 44 C HA -0.205 4.255 4.460 -0.001 0.000 0.279 44 C C 2.780 177.987 174.990 0.362 0.000 1.305 44 C CA 1.014 60.142 59.018 0.183 0.000 1.757 44 C CB -1.440 26.303 27.740 0.004 0.000 1.962 44 C HN 0.522 nan 8.230 nan 0.000 0.499 45 H N 0.606 119.902 119.070 0.376 0.000 2.387 45 H HA -0.047 4.508 4.556 -0.001 0.000 0.299 45 H C 2.536 178.019 175.328 0.258 0.000 1.090 45 H CA 1.465 57.697 56.048 0.307 0.000 1.332 45 H CB -0.028 29.801 29.762 0.113 0.000 1.386 45 H HN 0.242 nan 8.280 nan 0.000 0.516 46 R N -0.477 120.168 120.500 0.241 0.000 2.070 46 R HA -0.080 4.260 4.340 -0.001 0.000 0.233 46 R C 2.569 178.917 176.300 0.079 0.000 1.137 46 R CA 1.216 57.400 56.100 0.140 0.000 0.945 46 R CB -1.047 29.335 30.300 0.136 0.000 0.845 46 R HN 0.506 nan 8.270 nan 0.000 0.430 47 G N 0.638 109.493 108.800 0.091 0.000 2.446 47 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 47 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 47 G C 1.574 176.486 174.900 0.020 0.000 1.168 47 G CA 1.783 46.914 45.100 0.051 0.000 0.771 47 G HN 0.498 nan 8.290 nan 0.000 0.551 48 T N -0.556 114.029 114.554 0.051 0.000 2.684 48 T HA -0.011 4.338 4.350 -0.001 0.000 0.267 48 T C 2.473 177.059 174.700 -0.191 0.000 1.036 48 T CA 1.808 63.910 62.100 0.004 0.000 1.148 48 T CB -0.993 67.975 68.868 0.166 0.000 0.863 48 T HN 0.296 nan 8.240 nan 0.000 0.436 49 G N 1.586 110.228 108.800 -0.263 0.000 2.446 49 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.217 49 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.217 49 G C 1.583 176.351 174.900 -0.220 0.000 1.168 49 G CA 0.953 45.787 45.100 -0.443 0.000 0.771 49 G HN 0.571 nan 8.290 nan 0.000 0.551 50 I N 1.394 121.903 120.570 -0.101 0.000 2.142 50 I HA -0.187 3.982 4.170 -0.001 0.000 0.240 50 I C 3.338 179.415 176.117 -0.066 0.000 1.078 50 I CA 1.137 62.401 61.300 -0.059 0.000 1.343 50 I CB -0.310 37.680 38.000 -0.016 0.000 1.046 50 I HN 0.245 nan 8.210 nan 0.000 0.405 51 A N 0.498 123.282 122.820 -0.060 0.000 1.908 51 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 51 A C 2.161 179.700 177.584 -0.075 0.000 1.181 51 A CA 1.658 53.665 52.037 -0.049 0.000 0.627 51 A CB -0.768 18.215 19.000 -0.029 0.000 0.818 51 A HN 0.316 nan 8.150 nan 0.000 0.445 52 L N -0.200 120.943 121.223 -0.133 0.000 2.056 52 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 52 L C 2.790 179.581 176.870 -0.131 0.000 1.078 52 L CA 2.132 56.876 54.840 -0.160 0.000 0.749 52 L CB -0.834 41.063 42.059 -0.269 0.000 0.901 52 L HN 0.323 nan 8.230 nan 0.000 0.433 53 S N -0.633 114.991 115.700 -0.126 0.000 2.368 53 S HA -0.138 4.331 4.470 -0.001 0.000 0.224 53 S C 2.166 176.737 174.600 -0.048 0.000 1.029 53 S CA 0.972 59.121 58.200 -0.086 0.000 0.988 53 S CB -0.412 62.742 63.200 -0.078 0.000 0.838 53 S HN 0.500 nan 8.310 nan 0.000 0.462 54 A N 1.377 124.172 122.820 -0.041 0.000 1.986 54 A HA -0.025 4.295 4.320 -0.001 0.000 0.220 54 A C 2.236 179.820 177.584 -0.001 0.000 1.171 54 A CA 1.854 53.881 52.037 -0.017 0.000 0.640 54 A CB -1.243 17.748 19.000 -0.014 0.000 0.811 54 A HN 0.533 nan 8.150 nan 0.000 0.451 55 G N -0.997 107.797 108.800 -0.011 0.000 2.396 55 G HA2 0.013 3.973 3.960 -0.001 0.000 0.214 55 G HA3 0.013 3.973 3.960 -0.001 0.000 0.214 55 G C 1.449 176.372 174.900 0.037 0.000 1.166 55 G CA 0.994 46.101 45.100 0.013 0.000 0.793 55 G HN 0.308 nan 8.290 nan 0.000 0.533 56 V N 1.407 121.316 119.914 -0.008 0.000 2.490 56 V HA -0.163 3.956 4.120 -0.001 0.000 0.250 56 V C 3.071 179.200 176.094 0.057 0.000 1.061 56 V CA 2.135 64.437 62.300 0.003 0.000 1.064 56 V CB -0.331 31.460 31.823 -0.052 0.000 0.670 56 V HN 0.334 nan 8.190 nan 0.000 0.461 57 S N 0.013 115.732 115.700 0.031 0.000 2.371 57 S HA -0.095 4.374 4.470 -0.001 0.000 0.224 57 S C 1.878 176.506 174.600 0.048 0.000 1.029 57 S CA 1.115 59.333 58.200 0.031 0.000 0.978 57 S CB -0.320 62.886 63.200 0.010 0.000 0.833 57 S HN 0.353 nan 8.310 nan 0.000 0.466 58 L N 0.537 121.795 121.223 0.058 0.000 2.046 58 L HA 0.009 4.348 4.340 -0.001 0.000 0.208 58 L C 1.983 178.900 176.870 0.077 0.000 1.077 58 L CA 1.507 56.382 54.840 0.058 0.000 0.747 58 L CB -0.752 41.344 42.059 0.061 0.000 0.896 58 L HN 0.278 nan 8.230 nan 0.000 0.432 59 F N -0.334 119.603 119.950 -0.022 0.000 2.186 59 F HA -0.087 4.440 4.527 -0.001 0.000 0.299 59 F C 2.175 177.951 175.800 -0.038 0.000 1.090 59 F CA 1.545 59.529 58.000 -0.026 0.000 1.307 59 F CB -0.453 38.527 39.000 -0.034 0.000 1.019 59 F HN 0.073 nan 8.300 nan 0.000 0.489 60 G N -0.277 108.604 108.800 0.135 0.000 2.408 60 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.215 60 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.215 60 G C 1.493 176.375 174.900 -0.030 0.000 1.156 60 G CA 0.621 45.749 45.100 0.047 0.000 0.793 60 G HN 0.322 nan 8.290 nan 0.000 0.535 61 L N 1.871 123.083 121.223 -0.018 0.000 2.093 61 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 61 L C 3.133 179.970 176.870 -0.055 0.000 1.085 61 L CA 2.116 56.939 54.840 -0.027 0.000 0.755 61 L CB -0.302 41.751 42.059 -0.010 0.000 0.904 61 L HN 0.353 nan 8.230 nan 0.000 0.435 62 S N -1.400 114.247 115.700 -0.089 0.000 2.453 62 S HA 0.000 4.470 4.470 -0.001 0.000 0.231 62 S C 1.979 176.477 174.600 -0.171 0.000 1.005 62 S CA 0.510 58.639 58.200 -0.118 0.000 0.949 62 S CB -0.549 62.566 63.200 -0.141 0.000 0.774 62 S HN 0.328 nan 8.310 nan 0.000 0.510 63 A N 0.916 123.609 122.820 -0.210 0.000 2.168 63 A HA 0.362 4.682 4.320 -0.001 0.000 0.215 63 A C 1.993 179.517 177.584 -0.101 0.000 1.152 63 A CA 0.696 52.614 52.037 -0.197 0.000 0.716 63 A CB -0.458 18.414 19.000 -0.213 0.000 0.794 63 A HN 0.571 nan 8.150 nan 0.000 0.465 64 L N -1.847 119.332 121.223 -0.073 0.000 2.609 64 L HA 0.232 4.572 4.340 -0.001 0.000 0.230 64 L C 1.968 178.821 176.870 -0.028 0.000 1.064 64 L CA 0.184 55.000 54.840 -0.041 0.000 0.873 64 L CB 0.155 42.196 42.059 -0.031 0.000 1.139 64 L HN 0.307 nan 8.230 nan 0.000 0.490 65 L N -0.921 120.285 121.223 -0.030 0.000 2.349 65 L HA 0.167 4.506 4.340 -0.001 0.000 0.200 65 L C 0.638 177.508 176.870 0.001 0.000 1.064 65 L CA 0.072 54.904 54.840 -0.013 0.000 0.821 65 L CB 0.202 42.254 42.059 -0.012 0.000 1.027 65 L HN 0.032 nan 8.230 nan 0.000 0.476 66 L N 1.996 123.222 121.223 0.005 0.000 2.371 66 L HA 0.244 4.583 4.340 -0.001 0.000 0.272 66 L C -1.847 175.070 176.870 0.080 0.000 1.124 66 L CA -1.730 53.144 54.840 0.056 0.000 0.816 66 L CB 0.390 42.517 42.059 0.115 0.000 1.129 66 L HN -0.041 nan 8.230 nan 0.000 0.448 67 P HA 0.345 nan 4.420 nan 0.000 0.276 67 P C -0.087 177.287 177.300 0.123 0.000 1.244 67 P CA 0.071 63.211 63.100 0.066 0.000 0.801 67 P CB 1.151 32.864 31.700 0.021 0.000 1.006 68 G N 1.317 110.170 108.800 0.089 0.000 2.781 68 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.683 68 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.683 68 G C -0.260 174.748 174.900 0.180 0.000 1.390 68 G CA -0.396 44.764 45.100 0.100 0.000 0.850 68 G HN 0.983 nan 8.290 nan 0.000 0.557 69 N N -0.738 118.052 118.700 0.149 0.000 2.374 69 N HA 0.482 5.221 4.740 -0.001 0.000 0.284 69 N C 1.266 176.931 175.510 0.259 0.000 1.280 69 N CA 0.031 53.177 53.050 0.160 0.000 0.963 69 N CB 0.589 39.146 38.487 0.117 0.000 1.141 69 N HN 0.622 nan 8.380 nan 0.000 0.565 70 F N 0.396 120.373 119.950 0.045 0.000 2.163 70 F HA 0.023 4.549 4.527 -0.001 0.000 0.297 70 F C 2.251 178.114 175.800 0.104 0.000 1.094 70 F CA 1.318 59.335 58.000 0.028 0.000 1.290 70 F CB -0.187 38.812 39.000 -0.001 0.000 1.017 70 F HN 0.557 nan 8.300 nan 0.000 0.483 71 E N -0.556 119.699 120.200 0.092 0.000 2.058 71 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 71 E C 2.371 178.940 176.600 -0.053 0.000 0.997 71 E CA 1.491 57.884 56.400 -0.012 0.000 0.801 71 E CB -0.530 29.202 29.700 0.054 0.000 0.746 71 E HN 0.379 nan 8.360 nan 0.000 0.450 72 S N 0.110 115.813 115.700 0.005 0.000 2.380 72 S HA -0.254 4.215 4.470 -0.001 0.000 0.229 72 S C 1.776 176.293 174.600 -0.138 0.000 1.043 72 S CA 1.826 59.996 58.200 -0.050 0.000 1.038 72 S CB -0.250 62.931 63.200 -0.032 0.000 0.872 72 S HN 0.343 nan 8.310 nan 0.000 0.456 73 H N 0.341 119.305 119.070 -0.177 0.000 2.436 73 H HA 0.249 4.805 4.556 -0.001 0.000 0.294 73 H C 2.001 177.178 175.328 -0.252 0.000 1.048 73 H CA 1.224 57.148 56.048 -0.206 0.000 1.353 73 H CB -0.199 29.425 29.762 -0.231 0.000 1.414 73 H HN 0.287 nan 8.280 nan 0.000 0.536 74 L N 0.434 121.514 121.223 -0.238 0.000 2.141 74 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 74 L C 1.756 178.559 176.870 -0.111 0.000 1.094 74 L CA 0.912 55.619 54.840 -0.221 0.000 0.763 74 L CB 0.001 41.894 42.059 -0.277 0.000 0.908 74 L HN 0.297 nan 8.230 nan 0.000 0.437 75 E N -0.281 119.862 120.200 -0.095 0.000 2.274 75 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 75 E C 2.018 178.579 176.600 -0.064 0.000 0.996 75 E CA 0.736 57.097 56.400 -0.065 0.000 0.840 75 E CB -0.144 29.522 29.700 -0.056 0.000 0.772 75 E HN 0.318 nan 8.360 nan 0.000 0.491 76 L N 0.130 121.303 121.223 -0.083 0.000 2.240 76 L HA -0.052 4.287 4.340 -0.001 0.000 0.211 76 L C 2.083 178.924 176.870 -0.048 0.000 1.106 76 L CA 0.680 55.475 54.840 -0.074 0.000 0.793 76 L CB 0.066 42.061 42.059 -0.107 0.000 0.927 76 L HN -0.112 nan 8.230 nan 0.000 0.446 77 V N -0.542 119.344 119.914 -0.046 0.000 2.379 77 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 77 V C 2.419 178.502 176.094 -0.018 0.000 1.044 77 V CA 1.681 63.966 62.300 -0.026 0.000 1.036 77 V CB -0.536 31.270 31.823 -0.028 0.000 0.664 77 V HN 0.416 nan 8.190 nan 0.000 0.453 78 K N 0.149 120.535 120.400 -0.024 0.000 2.147 78 K HA -0.129 4.191 4.320 -0.001 0.000 0.205 78 K C 2.305 178.897 176.600 -0.013 0.000 1.049 78 K CA 1.674 57.953 56.287 -0.014 0.000 0.936 78 K CB -0.264 32.226 32.500 -0.016 0.000 0.722 78 K HN 0.382 nan 8.250 nan 0.000 0.446 79 S N 1.218 116.906 115.700 -0.020 0.000 2.428 79 S HA 0.013 4.482 4.470 -0.001 0.000 0.230 79 S C 1.201 175.793 174.600 -0.014 0.000 1.014 79 S CA 0.556 58.744 58.200 -0.019 0.000 0.957 79 S CB 0.014 63.198 63.200 -0.027 0.000 0.784 79 S HN 0.208 nan 8.310 nan 0.000 0.499 80 L N 2.156 123.372 121.223 -0.012 0.000 2.912 80 L HA 0.164 4.503 4.340 -0.001 0.000 0.246 80 L C 0.314 177.183 176.870 -0.002 0.000 1.371 80 L CA -0.475 54.361 54.840 -0.007 0.000 1.196 80 L CB -0.821 41.235 42.059 -0.005 0.000 1.596 80 L HN 0.381 nan 8.230 nan 0.000 0.429 81 C N 1.431 120.730 119.300 -0.002 0.000 2.477 81 C HA -0.205 4.255 4.460 -0.001 0.000 0.246 81 C C 0.850 175.844 174.990 0.005 0.000 1.104 81 C CA -0.866 58.153 59.018 0.001 0.000 2.768 81 C CB -1.841 25.899 27.740 0.000 0.000 1.654 81 C HN 0.418 nan 8.230 nan 0.000 0.366 82 L N 5.503 126.730 121.223 0.007 0.000 2.615 82 L HA 0.293 4.632 4.340 -0.001 0.000 0.271 82 L C 1.530 178.410 176.870 0.016 0.000 1.183 82 L CA 1.040 55.888 54.840 0.014 0.000 0.933 82 L CB 0.131 42.199 42.059 0.015 0.000 1.199 82 L HN 0.816 nan 8.230 nan 0.000 0.487 83 G N 3.928 112.741 108.800 0.021 0.000 2.467 83 G HA2 0.336 4.296 3.960 -0.001 0.000 0.257 83 G HA3 0.336 4.296 3.960 -0.001 0.000 0.257 83 G C -1.867 173.050 174.900 0.029 0.000 1.227 83 G CA -0.911 44.202 45.100 0.022 0.000 0.835 83 G HN 0.450 nan 8.290 nan 0.000 0.556 84 P HA -0.028 nan 4.420 nan 0.000 0.208 84 P C 1.920 179.241 177.300 0.035 0.000 1.203 84 P CA 1.551 64.663 63.100 0.021 0.000 0.920 84 P CB 0.116 31.818 31.700 0.004 0.000 0.769 85 T N -0.520 114.049 114.554 0.025 0.000 3.067 85 T HA 0.012 4.361 4.350 -0.001 0.000 0.261 85 T C 1.564 176.324 174.700 0.100 0.000 1.110 85 T CA 0.160 62.286 62.100 0.043 0.000 1.113 85 T CB -0.649 68.210 68.868 -0.015 0.000 0.917 85 T HN -0.099 nan 8.240 nan 0.000 0.499 86 L N 0.833 122.096 121.223 0.066 0.000 2.265 86 L HA 0.175 4.514 4.340 -0.001 0.000 0.215 86 L C 1.804 178.723 176.870 0.082 0.000 1.117 86 L CA 1.099 55.977 54.840 0.064 0.000 0.782 86 L CB -0.503 41.579 42.059 0.038 0.000 0.914 86 L HN 0.154 nan 8.230 nan 0.000 0.441 87 I N -2.220 118.410 120.570 0.099 0.000 2.716 87 I HA -0.189 3.980 4.170 -0.001 0.000 0.259 87 I C 1.968 178.171 176.117 0.143 0.000 1.172 87 I CA 0.713 62.073 61.300 0.101 0.000 1.478 87 I CB -0.146 37.906 38.000 0.087 0.000 1.104 87 I HN 0.344 nan 8.210 nan 0.000 0.439 88 Y N 0.243 120.571 120.300 0.046 0.000 2.457 88 Y HA -0.157 4.393 4.550 -0.001 0.000 0.292 88 Y C 2.232 178.188 175.900 0.095 0.000 1.125 88 Y CA 1.631 59.772 58.100 0.068 0.000 1.254 88 Y CB -0.202 38.284 38.460 0.043 0.000 1.012 88 Y HN 0.081 nan 8.280 nan 0.000 0.555 89 T N 0.086 114.725 114.554 0.141 0.000 2.732 89 T HA -0.089 4.260 4.350 -0.001 0.000 0.261 89 T C 2.160 176.906 174.700 0.077 0.000 1.040 89 T CA 1.344 63.493 62.100 0.082 0.000 1.145 89 T CB -0.701 68.208 68.868 0.068 0.000 0.866 89 T HN 0.411 nan 8.240 nan 0.000 0.427 90 A N 1.410 124.268 122.820 0.064 0.000 1.978 90 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 90 A C 2.186 179.795 177.584 0.042 0.000 1.170 90 A CA 1.960 54.029 52.037 0.054 0.000 0.636 90 A CB -0.517 18.512 19.000 0.049 0.000 0.810 90 A HN 0.453 nan 8.150 nan 0.000 0.448 91 K N -1.692 118.720 120.400 0.021 0.000 2.148 91 K HA -0.055 4.264 4.320 -0.001 0.000 0.204 91 K C 1.614 178.192 176.600 -0.038 0.000 1.050 91 K CA 1.385 57.661 56.287 -0.018 0.000 0.942 91 K CB -0.289 32.187 32.500 -0.040 0.000 0.724 91 K HN 0.443 nan 8.250 nan 0.000 0.446 92 F N 0.071 119.894 119.950 -0.211 0.000 2.187 92 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 92 F C 1.891 177.678 175.800 -0.023 0.000 1.091 92 F CA 1.471 59.372 58.000 -0.164 0.000 1.308 92 F CB -0.364 38.486 39.000 -0.251 0.000 1.030 92 F HN 0.075 nan 8.300 nan 0.000 0.487 93 G N 0.837 109.742 108.800 0.175 0.000 2.448 93 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 93 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 93 G C 1.588 176.513 174.900 0.043 0.000 1.127 93 G CA 0.932 46.099 45.100 0.112 0.000 0.766 93 G HN 0.323 nan 8.290 nan 0.000 0.552 94 I N 0.293 120.868 120.570 0.009 0.000 2.333 94 I HA -0.000 4.170 4.170 -0.001 0.000 0.246 94 I C 2.688 178.770 176.117 -0.057 0.000 1.106 94 I CA 0.697 61.986 61.300 -0.019 0.000 1.411 94 I CB -0.622 37.367 38.000 -0.018 0.000 1.082 94 I HN 0.104 nan 8.210 nan 0.000 0.420 95 V N -0.256 119.597 119.914 -0.102 0.000 3.052 95 V HA -0.153 3.967 4.120 -0.001 0.000 0.254 95 V C 2.181 178.170 176.094 -0.175 0.000 1.100 95 V CA 0.603 62.816 62.300 -0.144 0.000 1.112 95 V CB -0.185 31.546 31.823 -0.153 0.000 0.738 95 V HN 0.228 nan 8.190 nan 0.000 0.469 96 F N 2.410 122.126 119.950 -0.390 0.000 2.102 96 F HA -0.008 4.519 4.527 -0.001 0.000 0.298 96 F C -0.265 175.469 175.800 -0.110 0.000 1.105 96 F CA 2.008 59.785 58.000 -0.372 0.000 1.239 96 F CB -1.226 37.485 39.000 -0.481 0.000 0.991 96 F HN 0.291 nan 8.300 nan 0.000 0.474 97 P HA -0.145 nan 4.420 nan 0.000 0.217 97 P C 2.266 179.548 177.300 -0.030 0.000 1.151 97 P CA 1.100 64.204 63.100 0.007 0.000 0.828 97 P CB -0.138 31.584 31.700 0.037 0.000 0.788 98 L N -1.279 119.891 121.223 -0.088 0.000 2.017 98 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 98 L C 2.028 178.801 176.870 -0.161 0.000 1.073 98 L CA 2.063 56.828 54.840 -0.125 0.000 0.745 98 L CB -0.728 41.245 42.059 -0.144 0.000 0.894 98 L HN -0.004 nan 8.230 nan 0.000 0.432 99 M N -1.053 118.433 119.600 -0.190 0.000 2.086 99 M HA -0.254 4.226 4.480 -0.001 0.000 0.261 99 M C 2.269 178.471 176.300 -0.163 0.000 1.067 99 M CA 1.604 56.758 55.300 -0.245 0.000 1.116 99 M CB -1.552 30.993 32.600 -0.092 0.000 1.348 99 M HN 0.289 nan 8.290 nan 0.000 0.407 100 Y N 0.282 120.459 120.300 -0.205 0.000 2.081 100 Y HA -0.333 4.217 4.550 -0.001 0.000 0.280 100 Y C 2.661 178.559 175.900 -0.005 0.000 1.163 100 Y CA 2.621 60.660 58.100 -0.102 0.000 1.135 100 Y CB -0.875 37.440 38.460 -0.242 0.000 0.970 100 Y HN 0.417 nan 8.280 nan 0.000 0.498 101 H N -0.756 118.228 119.070 -0.142 0.000 2.387 101 H HA -0.108 4.447 4.556 -0.001 0.000 0.299 101 H C 2.026 177.223 175.328 -0.219 0.000 1.090 101 H CA 2.279 58.188 56.048 -0.233 0.000 1.332 101 H CB -0.202 29.412 29.762 -0.247 0.000 1.386 101 H HN 0.396 nan 8.280 nan 0.000 0.516 102 T N -0.403 114.030 114.554 -0.201 0.000 2.643 102 T HA -0.205 4.145 4.350 -0.001 0.000 0.264 102 T C 1.602 176.074 174.700 -0.379 0.000 1.045 102 T CA 1.711 63.598 62.100 -0.354 0.000 1.155 102 T CB -0.610 67.913 68.868 -0.574 0.000 0.863 102 T HN 0.503 nan 8.240 nan 0.000 0.420 103 W N 1.821 123.001 121.300 -0.200 0.000 2.332 103 W HA -0.062 4.597 4.660 -0.001 0.000 0.321 103 W C 2.646 178.987 176.519 -0.297 0.000 1.219 103 W CA 0.662 57.875 57.345 -0.220 0.000 1.277 103 W CB -0.648 28.694 29.460 -0.197 0.000 1.161 103 W HN 0.251 nan 8.180 nan 0.000 0.476 104 N N 0.547 119.128 118.700 -0.197 0.000 2.205 104 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 104 N C 1.884 177.175 175.510 -0.364 0.000 1.015 104 N CA 1.430 54.275 53.050 -0.342 0.000 0.862 104 N CB -0.520 37.663 38.487 -0.506 0.000 0.986 104 N HN 0.228 nan 8.380 nan 0.000 0.429 105 G N 1.337 109.979 108.800 -0.264 0.000 2.418 105 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 105 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 105 G C 1.604 176.370 174.900 -0.224 0.000 1.158 105 G CA 0.567 45.519 45.100 -0.247 0.000 0.771 105 G HN 0.302 nan 8.290 nan 0.000 0.545 106 I N -0.055 120.404 120.570 -0.186 0.000 2.226 106 I HA -0.134 4.036 4.170 -0.001 0.000 0.245 106 I C 2.815 178.775 176.117 -0.262 0.000 1.100 106 I CA 1.145 62.354 61.300 -0.152 0.000 1.374 106 I CB -0.233 37.742 38.000 -0.042 0.000 1.057 106 I HN 0.073 nan 8.210 nan 0.000 0.413 107 R N 0.013 120.284 120.500 -0.382 0.000 2.091 107 R HA -0.214 4.126 4.340 -0.001 0.000 0.238 107 R C 2.397 177.949 176.300 -1.246 0.000 1.136 107 R CA 1.752 57.429 56.100 -0.706 0.000 0.959 107 R CB -0.264 29.623 30.300 -0.688 0.000 0.856 107 R HN 0.375 nan 8.270 nan 0.000 0.437 108 H N -0.131 118.280 119.070 -1.097 0.000 2.321 108 H HA -0.095 4.460 4.556 -0.001 0.000 0.300 108 H C 1.923 177.026 175.328 -0.375 0.000 1.087 108 H CA 2.039 57.588 56.048 -0.832 0.000 1.319 108 H CB -0.070 29.364 29.762 -0.546 0.000 1.379 108 H HN 0.132 nan 8.280 nan 0.000 0.501 109 L N -0.275 120.843 121.223 -0.175 0.000 2.083 109 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 109 L C 2.127 178.952 176.870 -0.076 0.000 1.083 109 L CA 1.107 55.895 54.840 -0.086 0.000 0.752 109 L CB -0.375 41.636 42.059 -0.081 0.000 0.899 109 L HN 0.313 nan 8.230 nan 0.000 0.433 110 I N -1.485 118.991 120.570 -0.156 0.000 2.315 110 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 110 I C 2.299 178.451 176.117 0.058 0.000 1.117 110 I CA 1.097 62.350 61.300 -0.078 0.000 1.404 110 I CB -0.381 37.551 38.000 -0.113 0.000 1.071 110 I HN 0.365 nan 8.210 nan 0.000 0.419 111 W N 1.128 122.389 121.300 -0.064 0.000 2.381 111 W HA -0.143 4.517 4.660 -0.001 0.000 0.301 111 W C 2.242 178.735 176.519 -0.044 0.000 1.205 111 W CA 0.491 57.791 57.345 -0.075 0.000 1.285 111 W CB -1.422 27.955 29.460 -0.139 0.000 1.133 111 W HN 0.190 nan 8.180 nan 0.000 0.521 112 D N 0.134 120.645 120.400 0.186 0.000 2.265 112 D HA -0.114 4.525 4.640 -0.001 0.000 0.208 112 D C 2.039 178.384 176.300 0.075 0.000 0.977 112 D CA 1.069 55.137 54.000 0.114 0.000 0.871 112 D CB -0.127 40.721 40.800 0.081 0.000 0.925 112 D HN 0.114 nan 8.370 nan 0.000 0.485 113 L N -0.855 120.409 121.223 0.068 0.000 2.446 113 L HA 0.157 4.497 4.340 -0.001 0.000 0.219 113 L C 1.828 178.729 176.870 0.051 0.000 1.116 113 L CA 0.952 55.821 54.840 0.047 0.000 0.844 113 L CB 0.152 42.230 42.059 0.032 0.000 0.970 113 L HN 0.176 nan 8.230 nan 0.000 0.457 114 G N -1.785 107.060 108.800 0.074 0.000 2.184 114 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.206 114 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.206 114 G C 0.420 175.355 174.900 0.059 0.000 0.995 114 G CA -0.414 44.719 45.100 0.056 0.000 0.651 114 G HN 0.137 nan 8.290 nan 0.000 0.511 115 K N 0.374 120.827 120.400 0.088 0.000 2.098 115 K HA 0.553 4.872 4.320 -0.001 0.000 0.261 115 K C 1.246 177.929 176.600 0.139 0.000 0.987 115 K CA 0.008 56.346 56.287 0.084 0.000 0.916 115 K CB 1.239 33.779 32.500 0.066 0.000 1.039 115 K HN 1.248 nan 8.250 nan 0.000 0.455 116 G N 1.502 110.360 108.800 0.096 0.000 2.249 116 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.273 116 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.273 116 G C -0.000 174.932 174.900 0.053 0.000 1.036 116 G CA 0.107 45.273 45.100 0.110 0.000 0.824 116 G HN 0.485 nan 8.290 nan 0.000 0.504 117 L N 1.781 122.985 121.223 -0.031 0.000 2.923 117 L HA 0.443 4.782 4.340 -0.001 0.000 0.231 117 L C 0.934 177.731 176.870 -0.122 0.000 1.300 117 L CA 0.382 55.124 54.840 -0.163 0.000 1.184 117 L CB 0.263 42.213 42.059 -0.181 0.000 1.511 117 L HN 0.445 nan 8.230 nan 0.000 0.448 118 T N -4.551 109.951 114.554 -0.087 0.000 2.909 118 T HA 0.384 4.734 4.350 -0.001 0.000 0.299 118 T C 1.270 175.938 174.700 -0.054 0.000 1.073 118 T CA -0.861 61.201 62.100 -0.062 0.000 0.999 118 T CB 1.855 70.704 68.868 -0.031 0.000 1.098 118 T HN -0.128 nan 8.240 nan 0.000 0.477 119 I N 1.660 122.203 120.570 -0.045 0.000 2.194 119 I HA -0.054 4.115 4.170 -0.001 0.000 0.246 119 I C -0.372 175.739 176.117 -0.009 0.000 1.093 119 I CA 0.861 62.143 61.300 -0.031 0.000 1.355 119 I CB -2.452 35.536 38.000 -0.021 0.000 1.046 119 I HN 0.600 nan 8.210 nan 0.000 0.413 120 P HA -0.190 nan 4.420 nan 0.000 0.215 120 P C 1.705 179.014 177.300 0.016 0.000 1.157 120 P CA 1.516 64.621 63.100 0.007 0.000 0.868 120 P CB -0.164 31.538 31.700 0.005 0.000 0.788 121 Q N -1.151 118.658 119.800 0.014 0.000 2.291 121 Q HA -0.099 4.240 4.340 -0.001 0.000 0.206 121 Q C 2.155 178.191 176.000 0.061 0.000 0.976 121 Q CA 0.788 56.611 55.803 0.035 0.000 0.875 121 Q CB -0.461 28.298 28.738 0.035 0.000 0.927 121 Q HN 0.163 nan 8.270 nan 0.000 0.450 122 L N -0.439 120.806 121.223 0.037 0.000 2.072 122 L HA -0.140 4.200 4.340 -0.001 0.000 0.205 122 L C 2.317 179.237 176.870 0.083 0.000 1.079 122 L CA 1.739 56.617 54.840 0.063 0.000 0.752 122 L CB -0.750 41.298 42.059 -0.017 0.000 0.906 122 L HN 0.181 nan 8.230 nan 0.000 0.436 123 T N -1.671 112.916 114.554 0.056 0.000 2.746 123 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 123 T C 1.819 176.553 174.700 0.057 0.000 1.039 123 T CA 1.303 63.438 62.100 0.058 0.000 1.142 123 T CB -0.237 68.656 68.868 0.043 0.000 0.866 123 T HN 0.361 nan 8.240 nan 0.000 0.444 124 Q N 1.220 121.049 119.800 0.048 0.000 1.965 124 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 124 Q C 2.912 178.937 176.000 0.041 0.000 0.981 124 Q CA 1.767 57.592 55.803 0.038 0.000 0.834 124 Q CB -0.372 28.383 28.738 0.028 0.000 0.900 124 Q HN 0.678 nan 8.270 nan 0.000 0.426 125 S N 0.328 116.063 115.700 0.058 0.000 2.374 125 S HA -0.178 4.291 4.470 -0.001 0.000 0.227 125 S C 2.067 176.700 174.600 0.056 0.000 1.037 125 S CA 1.291 59.524 58.200 0.055 0.000 1.024 125 S CB -1.069 62.191 63.200 0.100 0.000 0.861 125 S HN 0.492 nan 8.310 nan 0.000 0.456 126 G N 1.232 110.092 108.800 0.100 0.000 2.421 126 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.216 126 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.216 126 G C 1.472 176.426 174.900 0.090 0.000 1.171 126 G CA 0.967 46.136 45.100 0.115 0.000 0.775 126 G HN 0.485 nan 8.290 nan 0.000 0.543 127 V N 0.345 120.300 119.914 0.069 0.000 2.407 127 V HA -0.156 3.964 4.120 -0.001 0.000 0.248 127 V C 3.045 179.151 176.094 0.020 0.000 1.055 127 V CA 1.391 63.722 62.300 0.053 0.000 1.049 127 V CB -0.124 31.724 31.823 0.043 0.000 0.662 127 V HN 0.247 nan 8.190 nan 0.000 0.455 128 V N -0.516 119.394 119.914 -0.006 0.000 2.295 128 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 128 V C 2.413 178.440 176.094 -0.111 0.000 1.049 128 V CA 1.919 64.182 62.300 -0.062 0.000 1.024 128 V CB -0.382 31.398 31.823 -0.071 0.000 0.648 128 V HN 0.397 nan 8.190 nan 0.000 0.447 129 V N -0.113 119.758 119.914 -0.072 0.000 2.252 129 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 129 V C 2.343 178.419 176.094 -0.029 0.000 1.056 129 V CA 2.391 64.643 62.300 -0.079 0.000 1.022 129 V CB -0.577 31.233 31.823 -0.021 0.000 0.641 129 V HN 0.449 nan 8.190 nan 0.000 0.445 130 L N -0.750 120.515 121.223 0.070 0.000 1.990 130 L HA -0.236 4.104 4.340 -0.001 0.000 0.213 130 L C 2.473 179.380 176.870 0.062 0.000 1.072 130 L CA 1.528 56.443 54.840 0.125 0.000 0.755 130 L CB -0.682 41.461 42.059 0.140 0.000 0.889 130 L HN 0.259 nan 8.230 nan 0.000 0.432 131 I N -0.158 120.415 120.570 0.006 0.000 2.208 131 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 131 I C 2.558 178.618 176.117 -0.095 0.000 1.097 131 I CA 1.753 63.041 61.300 -0.020 0.000 1.363 131 I CB -0.928 37.049 38.000 -0.039 0.000 1.051 131 I HN 0.292 nan 8.210 nan 0.000 0.413 132 L N -0.028 121.041 121.223 -0.257 0.000 2.131 132 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 132 L C 2.530 179.178 176.870 -0.370 0.000 1.092 132 L CA 1.336 55.844 54.840 -0.553 0.000 0.759 132 L CB -0.684 40.668 42.059 -1.177 0.000 0.903 132 L HN 0.266 nan 8.230 nan 0.000 0.435 133 T N -0.731 113.755 114.554 -0.113 0.000 2.668 133 T HA -0.162 4.187 4.350 -0.001 0.000 0.262 133 T C 1.989 176.754 174.700 0.108 0.000 1.045 133 T CA 1.421 63.585 62.100 0.107 0.000 1.152 133 T CB -0.279 68.610 68.868 0.035 0.000 0.864 133 T HN 0.032 nan 8.240 nan 0.000 0.419 134 V N 1.664 121.685 119.914 0.178 0.000 2.282 134 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 134 V C 2.508 178.755 176.094 0.256 0.000 1.057 134 V CA 1.681 64.176 62.300 0.325 0.000 1.032 134 V CB -0.733 31.264 31.823 0.290 0.000 0.645 134 V HN 0.408 nan 8.190 nan 0.000 0.447 135 L N 0.540 121.849 121.223 0.143 0.000 2.044 135 L HA -0.114 4.225 4.340 -0.001 0.000 0.205 135 L C 2.603 179.562 176.870 0.148 0.000 1.075 135 L CA 1.823 56.736 54.840 0.121 0.000 0.747 135 L CB -0.637 41.446 42.059 0.041 0.000 0.903 135 L HN 0.539 nan 8.230 nan 0.000 0.435 136 S N -2.133 113.665 115.700 0.163 0.000 2.489 136 S HA -0.041 4.428 4.470 -0.001 0.000 0.228 136 S C 1.950 176.644 174.600 0.156 0.000 0.995 136 S CA 0.812 59.139 58.200 0.213 0.000 0.934 136 S CB 0.039 63.485 63.200 0.411 0.000 0.771 136 S HN 0.242 nan 8.310 nan 0.000 0.522 137 S N 1.345 117.129 115.700 0.140 0.000 2.377 137 S HA 0.079 4.549 4.470 -0.001 0.000 0.223 137 S C 1.871 176.580 174.600 0.182 0.000 1.030 137 S CA 0.970 59.179 58.200 0.016 0.000 0.970 137 S CB -0.370 62.767 63.200 -0.104 0.000 0.830 137 S HN 0.424 nan 8.310 nan 0.000 0.473 138 V N 1.760 121.911 119.914 0.394 0.000 2.515 138 V HA -0.078 4.042 4.120 -0.001 0.000 0.250 138 V C 2.478 178.754 176.094 0.303 0.000 1.058 138 V CA 1.782 64.350 62.300 0.447 0.000 1.064 138 V CB -1.297 30.750 31.823 0.373 0.000 0.675 138 V HN 0.569 nan 8.190 nan 0.000 0.461 139 G N -0.405 108.523 108.800 0.213 0.000 2.394 139 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.214 139 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.214 139 G C 1.566 176.548 174.900 0.137 0.000 1.176 139 G CA 0.592 45.789 45.100 0.162 0.000 0.786 139 G HN 0.424 nan 8.290 nan 0.000 0.533 140 L N 0.686 121.971 121.223 0.105 0.000 2.027 140 L HA -0.020 4.320 4.340 -0.001 0.000 0.206 140 L C 3.387 180.292 176.870 0.059 0.000 1.074 140 L CA 0.992 55.868 54.840 0.061 0.000 0.745 140 L CB -0.431 41.637 42.059 0.015 0.000 0.898 140 L HN 0.315 nan 8.230 nan 0.000 0.433 141 A N -0.048 122.797 122.820 0.043 0.000 2.076 141 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 141 A C 2.341 180.017 177.584 0.153 0.000 1.160 141 A CA 1.626 53.646 52.037 -0.028 0.000 0.653 141 A CB -0.493 18.321 19.000 -0.310 0.000 0.801 141 A HN 0.435 nan 8.150 nan 0.000 0.455 142 A N -1.204 121.774 122.820 0.264 0.000 2.169 142 A HA 0.358 4.678 4.320 -0.001 0.000 0.212 142 A C 1.335 179.018 177.584 0.166 0.000 1.153 142 A CA 0.129 52.342 52.037 0.294 0.000 0.756 142 A CB -0.326 18.830 19.000 0.260 0.000 0.813 142 A HN 0.548 nan 8.150 nan 0.000 0.471 143 M N 0.000 119.673 119.600 0.122 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 143 M CA 0.000 55.350 55.300 0.084 0.000 0.988 143 M CB 0.000 32.636 32.600 0.061 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411