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 2xg4_1_B DATA FIRST_RESID 25 DATA SEQUENCE AAFHGEVVRP AcTLAMEDAW QIIDMGETPV RDLQNGFSGP ERKFSLRLRN DATA SEQUENCE cEFNSQGGNL FSDSRIRVTF DGVRGETPDK FNLSGQAKGI NLQIADVRGN DATA SEQUENCE IARAGKVMPA IPLTGNEEAL DYTLRIVRNG KKLEAGNYFA VLGFRVDYE 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.587 177.584 0.006 0.000 1.274 25 A CA 0.000 52.045 52.037 0.014 0.000 0.836 25 A CB 0.000 19.033 19.000 0.055 0.000 0.831 26 A N 1.864 124.561 122.820 -0.205 0.000 1.930 26 A HA 0.391 4.712 4.320 0.003 0.000 0.217 26 A C 0.446 177.709 177.584 -0.536 0.000 1.175 26 A CA 1.300 53.022 52.037 -0.524 0.000 0.627 26 A CB -0.281 18.132 19.000 -0.978 0.000 0.815 26 A HN 0.968 nan 8.150 nan 0.000 0.443 27 F N -0.370 119.621 119.950 0.068 0.000 2.449 27 F HA 0.602 5.131 4.527 0.002 0.000 0.342 27 F C 0.136 175.991 175.800 0.093 0.000 1.127 27 F CA -0.633 57.371 58.000 0.007 0.000 0.975 27 F CB 1.455 40.458 39.000 0.005 0.000 1.146 27 F HN 0.495 nan 8.300 nan 0.000 0.444 28 H N -0.168 118.997 119.070 0.159 0.000 2.917 28 H HA 0.630 5.187 4.556 0.002 0.000 0.299 28 H C -0.364 175.005 175.328 0.068 0.000 1.418 28 H CA -1.420 54.683 56.048 0.092 0.000 1.138 28 H CB 0.325 30.118 29.762 0.052 0.000 1.830 28 H HN 0.718 nan 8.280 nan 0.000 0.514 29 G N -0.485 108.452 108.800 0.229 0.000 2.667 29 G HA2 0.237 4.199 3.960 0.003 0.000 0.250 29 G HA3 0.237 4.199 3.960 0.003 0.000 0.250 29 G C -0.405 174.612 174.900 0.195 0.000 1.212 29 G CA -0.256 44.932 45.100 0.147 0.000 0.874 29 G HN 0.927 nan 8.290 nan 0.000 0.561 30 E N -1.150 119.107 120.200 0.095 0.000 2.465 30 E HA 0.223 4.575 4.350 0.003 0.000 0.260 30 E C -0.615 176.049 176.600 0.107 0.000 0.980 30 E CA -0.161 56.287 56.400 0.080 0.000 0.927 30 E CB 0.464 30.189 29.700 0.041 0.000 0.934 30 E HN 0.092 nan 8.360 nan 0.000 0.459 31 V N 6.211 126.195 119.914 0.115 0.000 2.483 31 V HA 0.356 4.478 4.120 0.003 0.000 0.297 31 V C -0.230 175.896 176.094 0.053 0.000 1.027 31 V CA -0.759 61.590 62.300 0.082 0.000 0.855 31 V CB 1.252 33.128 31.823 0.089 0.000 0.995 31 V HN 0.612 nan 8.190 nan 0.000 0.424 32 V N 2.414 122.346 119.914 0.031 0.000 2.864 32 V HA 0.673 4.794 4.120 0.003 0.000 0.314 32 V C 0.016 176.118 176.094 0.014 0.000 1.073 32 V CA -1.166 61.145 62.300 0.019 0.000 0.956 32 V CB 1.816 33.644 31.823 0.008 0.000 1.023 32 V HN 0.886 nan 8.190 nan 0.000 0.435 33 R N 3.307 123.816 120.500 0.015 0.000 2.421 33 R HA 0.358 4.700 4.340 0.003 0.000 0.305 33 R C -2.255 174.041 176.300 -0.007 0.000 1.039 33 R CA -1.027 55.084 56.100 0.019 0.000 1.003 33 R CB 0.388 30.710 30.300 0.037 0.000 0.959 33 R HN 0.739 nan 8.270 nan 0.000 0.427 34 P HA 0.119 nan 4.420 nan 0.000 0.274 34 P C -1.030 176.235 177.300 -0.059 0.000 1.237 34 P CA -0.408 62.672 63.100 -0.033 0.000 0.793 34 P CB 0.867 32.563 31.700 -0.006 0.000 0.977 35 A N 1.077 123.803 122.820 -0.156 0.000 2.366 35 A HA 0.249 4.571 4.320 0.003 0.000 0.249 35 A C 0.183 177.795 177.584 0.046 0.000 1.084 35 A CA -0.389 51.505 52.037 -0.239 0.000 0.794 35 A CB -0.224 18.478 19.000 -0.497 0.000 1.034 35 A HN 0.675 nan 8.150 nan 0.000 0.491 36 c N 0.753 119.503 118.600 0.249 0.000 2.637 36 c HA 0.464 5.036 4.570 0.003 0.000 0.418 36 c C 1.256 175.434 174.090 0.146 0.000 1.319 36 c CA -0.039 56.422 56.329 0.220 0.000 1.949 36 c CB -0.262 42.418 42.510 0.284 0.000 2.639 36 c HN 0.842 nan 8.230 nan 0.000 0.594 37 T N 3.125 117.731 114.554 0.087 0.000 2.837 37 T HA 0.443 4.794 4.350 0.003 0.000 0.285 37 T C -0.544 174.185 174.700 0.048 0.000 0.984 37 T CA -0.435 61.703 62.100 0.062 0.000 1.049 37 T CB 0.339 69.226 68.868 0.032 0.000 0.947 37 T HN 0.605 nan 8.240 nan 0.000 0.472 38 L N 4.879 126.134 121.223 0.053 0.000 2.290 38 L HA 0.736 5.078 4.340 0.003 0.000 0.284 38 L C -0.263 176.606 176.870 -0.001 0.000 1.078 38 L CA -0.388 54.470 54.840 0.030 0.000 0.815 38 L CB 0.498 42.594 42.059 0.061 0.000 1.162 38 L HN 0.760 nan 8.230 nan 0.000 0.435 39 A N 6.796 129.600 122.820 -0.025 0.000 2.342 39 A HA 0.813 5.135 4.320 0.003 0.000 0.323 39 A C -0.688 176.880 177.584 -0.026 0.000 1.125 39 A CA -0.705 51.316 52.037 -0.026 0.000 0.785 39 A CB 1.324 20.306 19.000 -0.030 0.000 1.221 39 A HN 0.824 nan 8.150 nan 0.000 0.463 40 M N 0.792 120.386 119.600 -0.010 0.000 2.727 40 M HA 0.513 4.995 4.480 0.003 0.000 0.300 40 M C 1.512 177.819 176.300 0.012 0.000 1.246 40 M CA -0.053 55.252 55.300 0.009 0.000 0.835 40 M CB 1.615 34.229 32.600 0.025 0.000 1.755 40 M HN 0.876 nan 8.290 nan 0.000 0.473 41 E N 0.469 120.684 120.200 0.025 0.000 2.051 41 E HA -0.142 4.210 4.350 0.003 0.000 0.192 41 E C 0.159 176.783 176.600 0.040 0.000 0.991 41 E CA 1.870 58.286 56.400 0.027 0.000 0.799 41 E CB -0.503 29.215 29.700 0.031 0.000 0.748 41 E HN 0.771 nan 8.360 nan 0.000 0.449 42 D N -1.859 118.575 120.400 0.057 0.000 2.277 42 D HA 0.526 5.168 4.640 0.003 0.000 0.249 42 D C 1.066 177.423 176.300 0.096 0.000 1.134 42 D CA 0.509 54.571 54.000 0.104 0.000 0.863 42 D CB 1.499 42.369 40.800 0.117 0.000 1.143 42 D HN 0.203 nan 8.370 nan 0.000 0.458 43 A N 4.501 127.374 122.820 0.088 0.000 2.076 43 A HA -0.139 4.183 4.320 0.003 0.000 0.220 43 A C 1.402 178.890 177.584 -0.160 0.000 1.160 43 A CA 0.704 52.695 52.037 -0.076 0.000 0.653 43 A CB -0.378 18.494 19.000 -0.213 0.000 0.801 43 A HN 0.769 nan 8.150 nan 0.000 0.455 44 W N -0.761 120.523 121.300 -0.027 0.000 3.290 44 W HA 0.133 4.795 4.660 0.004 0.000 0.287 44 W C 0.244 176.740 176.519 -0.038 0.000 1.288 44 W CA 0.538 57.864 57.345 -0.031 0.000 1.725 44 W CB -0.173 29.265 29.460 -0.037 0.000 1.103 44 W HN 0.559 nan 8.180 nan 0.000 0.670 45 Q N -0.083 119.796 119.800 0.133 0.000 2.468 45 Q HA -0.220 4.121 4.340 0.003 0.000 0.289 45 Q C -0.435 175.580 176.000 0.025 0.000 1.299 45 Q CA 0.545 56.380 55.803 0.053 0.000 0.838 45 Q CB -2.087 26.664 28.738 0.022 0.000 1.195 45 Q HN 0.266 nan 8.270 nan 0.000 0.456 46 I N 0.613 121.212 120.570 0.049 0.000 2.493 46 I HA 0.399 4.571 4.170 0.003 0.000 0.298 46 I C -0.056 176.013 176.117 -0.079 0.000 0.998 46 I CA -1.005 60.281 61.300 -0.023 0.000 1.137 46 I CB 1.339 39.346 38.000 0.010 0.000 1.310 46 I HN 0.067 nan 8.210 nan 0.000 0.445 47 I N 5.440 125.919 120.570 -0.152 0.000 2.330 47 I HA 0.195 4.367 4.170 0.003 0.000 0.289 47 I C -0.142 175.909 176.117 -0.110 0.000 1.001 47 I CA -0.398 60.820 61.300 -0.137 0.000 1.193 47 I CB 1.033 38.887 38.000 -0.243 0.000 1.345 47 I HN 0.376 nan 8.210 nan 0.000 0.461 48 D N 6.749 127.101 120.400 -0.080 0.000 2.382 48 D HA 0.079 4.721 4.640 0.003 0.000 0.259 48 D C 0.735 177.001 176.300 -0.057 0.000 1.224 48 D CA 0.086 54.032 54.000 -0.089 0.000 0.894 48 D CB 0.932 41.685 40.800 -0.079 0.000 1.127 48 D HN 0.326 nan 8.370 nan 0.000 0.487 49 M N 2.164 121.723 119.600 -0.068 0.000 2.541 49 M HA 0.169 4.650 4.480 0.003 0.000 0.252 49 M C 1.221 177.548 176.300 0.045 0.000 1.125 49 M CA 0.311 55.624 55.300 0.021 0.000 1.091 49 M CB -1.196 31.478 32.600 0.124 0.000 1.420 49 M HN 0.584 nan 8.290 nan 0.000 0.486 50 G N 0.524 109.313 108.800 -0.019 0.000 2.829 50 G HA2 -0.115 3.847 3.960 0.003 0.000 0.628 50 G HA3 -0.115 3.847 3.960 0.003 0.000 0.628 50 G C -0.184 174.740 174.900 0.041 0.000 1.412 50 G CA -0.257 44.845 45.100 0.002 0.000 0.864 50 G HN 0.661 nan 8.290 nan 0.000 0.544 51 E N -0.456 119.767 120.200 0.040 0.000 2.436 51 E HA 0.508 4.860 4.350 0.003 0.000 0.262 51 E C 1.135 177.829 176.600 0.157 0.000 1.063 51 E CA 0.699 57.141 56.400 0.069 0.000 0.944 51 E CB -0.077 29.646 29.700 0.039 0.000 0.950 51 E HN 1.660 nan 8.360 nan 0.000 0.444 52 T N 4.340 119.027 114.554 0.222 0.000 2.822 52 T HA 0.224 4.575 4.350 0.003 0.000 0.288 52 T C -1.679 173.072 174.700 0.085 0.000 0.991 52 T CA 0.063 62.276 62.100 0.188 0.000 1.176 52 T CB 0.463 69.407 68.868 0.127 0.000 0.951 52 T HN 0.519 nan 8.240 nan 0.000 0.526 53 P HA 0.184 nan 4.420 nan 0.000 0.218 53 P C 1.086 178.406 177.300 0.032 0.000 1.793 53 P CA -0.178 62.950 63.100 0.045 0.000 0.941 53 P CB -0.096 31.632 31.700 0.046 0.000 1.919 54 V N 1.828 121.759 119.914 0.028 0.000 2.252 54 V HA -0.367 3.754 4.120 0.003 0.000 0.249 54 V C 3.220 179.329 176.094 0.024 0.000 1.056 54 V CA 3.090 65.401 62.300 0.018 0.000 1.022 54 V CB -1.474 30.360 31.823 0.017 0.000 0.641 54 V HN 0.354 nan 8.190 nan 0.000 0.445 55 R N 0.054 120.573 120.500 0.033 0.000 2.094 55 R HA -0.290 4.051 4.340 0.003 0.000 0.239 55 R C 2.021 178.361 176.300 0.067 0.000 1.137 55 R CA 2.401 58.527 56.100 0.042 0.000 0.943 55 R CB -1.688 28.638 30.300 0.043 0.000 0.850 55 R HN 0.648 nan 8.270 nan 0.000 0.433 56 D N 0.437 120.888 120.400 0.086 0.000 2.123 56 D HA -0.103 4.539 4.640 0.003 0.000 0.196 56 D C 1.997 178.373 176.300 0.128 0.000 0.992 56 D CA 1.205 55.295 54.000 0.150 0.000 0.833 56 D CB -0.101 40.775 40.800 0.126 0.000 0.954 56 D HN 0.223 nan 8.370 nan 0.000 0.455 57 L N 0.902 122.160 121.223 0.060 0.000 2.027 57 L HA -0.121 4.220 4.340 0.003 0.000 0.206 57 L C 2.382 179.239 176.870 -0.022 0.000 1.074 57 L CA 1.472 56.323 54.840 0.019 0.000 0.745 57 L CB -1.227 40.830 42.059 -0.002 0.000 0.898 57 L HN 0.112 nan 8.230 nan 0.000 0.433 58 Q N -0.530 119.261 119.800 -0.016 0.000 2.170 58 Q HA -0.173 4.169 4.340 0.003 0.000 0.203 58 Q C 1.334 177.289 176.000 -0.075 0.000 0.976 58 Q CA 1.254 57.035 55.803 -0.037 0.000 0.858 58 Q CB -0.134 28.593 28.738 -0.018 0.000 0.907 58 Q HN 0.499 nan 8.270 nan 0.000 0.433 59 N N -0.384 118.273 118.700 -0.072 0.000 2.575 59 N HA 0.011 4.753 4.740 0.003 0.000 0.192 59 N C 0.672 175.883 175.510 -0.498 0.000 1.200 59 N CA 1.003 53.944 53.050 -0.181 0.000 0.897 59 N CB 0.477 38.957 38.487 -0.011 0.000 0.990 59 N HN 0.403 nan 8.380 nan 0.000 0.449 60 G N -0.446 108.147 108.800 -0.345 0.000 2.143 60 G HA2 -0.283 3.678 3.960 0.003 0.000 0.249 60 G HA3 -0.283 3.678 3.960 0.003 0.000 0.249 60 G C -0.033 174.624 174.900 -0.405 0.000 0.981 60 G CA -0.115 44.764 45.100 -0.370 0.000 0.665 60 G HN 0.333 nan 8.290 nan 0.000 0.528 61 F N 1.122 121.070 119.950 -0.003 0.000 2.461 61 F HA 0.686 5.214 4.527 0.002 0.000 0.332 61 F C 1.321 177.118 175.800 -0.004 0.000 1.073 61 F CA -0.338 57.661 58.000 -0.001 0.000 1.017 61 F CB 1.200 40.200 39.000 0.001 0.000 1.301 61 F HN 0.220 nan 8.300 nan 0.000 0.492 62 S N 0.031 115.858 115.700 0.211 0.000 2.655 62 S HA 0.620 5.092 4.470 0.003 0.000 0.265 62 S C 0.194 174.856 174.600 0.102 0.000 1.240 62 S CA -0.484 57.782 58.200 0.110 0.000 0.986 62 S CB 0.963 64.211 63.200 0.080 0.000 0.985 62 S HN 0.873 nan 8.310 nan 0.000 0.562 63 G N 0.534 109.370 108.800 0.059 0.000 2.651 63 G HA2 0.505 4.467 3.960 0.003 0.000 0.260 63 G HA3 0.505 4.467 3.960 0.003 0.000 0.260 63 G C -2.494 172.431 174.900 0.042 0.000 1.216 63 G CA -1.502 43.628 45.100 0.050 0.000 0.913 63 G HN 0.693 nan 8.290 nan 0.000 0.535 64 P HA 0.131 nan 4.420 nan 0.000 0.270 64 P C -0.378 176.940 177.300 0.031 0.000 1.223 64 P CA -0.033 63.080 63.100 0.022 0.000 0.785 64 P CB 1.054 32.765 31.700 0.019 0.000 0.923 65 E N 1.129 121.343 120.200 0.023 0.000 2.301 65 E HA 0.281 4.633 4.350 0.003 0.000 0.275 65 E C -0.010 176.616 176.600 0.043 0.000 1.030 65 E CA -0.498 55.922 56.400 0.033 0.000 0.852 65 E CB 0.695 30.407 29.700 0.021 0.000 1.060 65 E HN 0.197 nan 8.360 nan 0.000 0.401 66 R N 1.601 122.141 120.500 0.067 0.000 2.451 66 R HA 0.278 4.620 4.340 0.003 0.000 0.307 66 R C -0.371 176.010 176.300 0.135 0.000 0.965 66 R CA -0.601 55.550 56.100 0.085 0.000 0.865 66 R CB 1.133 31.482 30.300 0.082 0.000 1.174 66 R HN 0.475 nan 8.270 nan 0.000 0.455 67 K N 3.396 123.856 120.400 0.101 0.000 2.298 67 K HA 0.470 4.792 4.320 0.003 0.000 0.280 67 K C -0.185 176.534 176.600 0.200 0.000 1.032 67 K CA -0.041 56.295 56.287 0.082 0.000 0.958 67 K CB 0.117 32.626 32.500 0.015 0.000 0.978 67 K HN 0.596 nan 8.250 nan 0.000 0.472 68 F N -0.774 119.176 119.950 0.001 0.000 2.581 68 F HA 0.662 5.191 4.527 0.003 0.000 0.311 68 F C -0.240 175.552 175.800 -0.015 0.000 1.113 68 F CA -0.989 57.009 58.000 -0.003 0.000 0.935 68 F CB 1.882 40.886 39.000 0.005 0.000 1.232 68 F HN 0.315 nan 8.300 nan 0.000 0.445 69 S N 4.060 119.796 115.700 0.060 0.000 2.454 69 S HA 0.736 5.208 4.470 0.003 0.000 0.306 69 S C -0.962 173.634 174.600 -0.008 0.000 1.100 69 S CA -0.696 57.458 58.200 -0.078 0.000 1.087 69 S CB 0.816 63.973 63.200 -0.071 0.000 1.019 69 S HN 0.681 nan 8.310 nan 0.000 0.480 70 L N 4.783 125.945 121.223 -0.101 0.000 2.298 70 L HA 0.566 4.908 4.340 0.003 0.000 0.284 70 L C 0.316 177.083 176.870 -0.173 0.000 1.013 70 L CA -0.614 54.154 54.840 -0.120 0.000 0.824 70 L CB 1.343 43.257 42.059 -0.241 0.000 1.221 70 L HN 0.498 nan 8.230 nan 0.000 0.418 71 R N 3.544 123.960 120.500 -0.140 0.000 2.312 71 R HA 0.564 4.905 4.340 0.003 0.000 0.311 71 R C -1.030 175.156 176.300 -0.190 0.000 1.004 71 R CA -0.526 55.463 56.100 -0.185 0.000 0.902 71 R CB 0.925 31.152 30.300 -0.123 0.000 1.073 71 R HN 0.585 nan 8.270 nan 0.000 0.457 72 L N 6.095 127.119 121.223 -0.333 0.000 2.264 72 L HA 0.470 4.811 4.340 0.003 0.000 0.287 72 L C 0.142 176.926 176.870 -0.144 0.000 1.039 72 L CA -0.522 54.177 54.840 -0.234 0.000 0.829 72 L CB 0.908 42.786 42.059 -0.301 0.000 1.211 72 L HN 0.509 nan 8.230 nan 0.000 0.427 73 R N 2.392 122.874 120.500 -0.031 0.000 2.720 73 R HA 0.320 4.662 4.340 0.003 0.000 0.272 73 R C 0.457 176.789 176.300 0.053 0.000 0.991 73 R CA -0.727 55.379 56.100 0.010 0.000 1.010 73 R CB 1.332 31.630 30.300 -0.003 0.000 1.141 73 R HN 0.683 nan 8.270 nan 0.000 0.494 74 N N -0.245 118.490 118.700 0.058 0.000 2.909 74 N HA -0.194 4.547 4.740 0.003 0.000 0.242 74 N C 0.298 175.856 175.510 0.080 0.000 0.975 74 N CA 1.003 54.087 53.050 0.056 0.000 0.921 74 N CB -0.811 37.697 38.487 0.036 0.000 1.112 74 N HN 0.800 nan 8.380 nan 0.000 0.581 75 c N -0.231 118.445 118.600 0.127 0.000 3.000 75 c HA 0.408 4.979 4.570 0.003 0.000 0.286 75 c C 0.685 174.874 174.090 0.165 0.000 1.343 75 c CA -0.184 56.239 56.329 0.158 0.000 1.742 75 c CB -0.644 42.010 42.510 0.240 0.000 2.200 75 c HN 0.371 nan 8.230 nan 0.000 0.621 76 E N -0.166 120.121 120.200 0.145 0.000 2.228 76 E HA -0.298 4.054 4.350 0.003 0.000 0.213 76 E C 0.370 177.074 176.600 0.173 0.000 1.282 76 E CA 0.529 57.008 56.400 0.131 0.000 0.707 76 E CB -1.458 28.290 29.700 0.080 0.000 1.150 76 E HN 0.817 nan 8.360 nan 0.000 0.362 77 F N 1.257 121.246 119.950 0.065 0.000 2.120 77 F HA -0.188 4.340 4.527 0.002 0.000 0.300 77 F C 1.140 176.976 175.800 0.062 0.000 1.095 77 F CA 1.596 59.640 58.000 0.074 0.000 1.249 77 F CB 0.232 39.275 39.000 0.072 0.000 0.995 77 F HN 0.101 nan 8.300 nan 0.000 0.480 78 N N 0.614 119.386 118.700 0.120 0.000 2.498 78 N HA 0.247 4.989 4.740 0.003 0.000 0.287 78 N C -0.571 174.935 175.510 -0.005 0.000 1.097 78 N CA 0.404 53.457 53.050 0.005 0.000 0.973 78 N CB 1.551 40.097 38.487 0.098 0.000 1.153 78 N HN 0.172 nan 8.380 nan 0.000 0.472 79 S N -0.188 115.488 115.700 -0.040 0.000 2.740 79 S HA 0.422 4.894 4.470 0.003 0.000 0.300 79 S C 1.152 175.741 174.600 -0.018 0.000 1.147 79 S CA -0.499 57.688 58.200 -0.022 0.000 0.871 79 S CB 0.979 64.159 63.200 -0.033 0.000 1.173 79 S HN 0.592 nan 8.310 nan 0.000 0.510 80 Q N 0.539 120.332 119.800 -0.011 0.000 2.030 80 Q HA 0.052 4.393 4.340 0.003 0.000 0.204 80 Q C 2.120 178.113 176.000 -0.013 0.000 0.986 80 Q CA 2.443 58.241 55.803 -0.008 0.000 0.843 80 Q CB -1.777 26.958 28.738 -0.006 0.000 0.904 80 Q HN 1.193 nan 8.270 nan 0.000 0.420 81 G N -1.605 107.183 108.800 -0.021 0.000 2.683 81 G HA2 0.439 4.401 3.960 0.003 0.000 0.213 81 G HA3 0.439 4.401 3.960 0.003 0.000 0.213 81 G C 0.869 175.749 174.900 -0.032 0.000 1.142 81 G CA 1.155 46.241 45.100 -0.023 0.000 0.793 81 G HN 1.148 nan 8.290 nan 0.000 0.534 82 G N -0.163 108.608 108.800 -0.049 0.000 2.512 82 G HA2 0.401 4.363 3.960 0.003 0.000 0.186 82 G HA3 0.401 4.363 3.960 0.003 0.000 0.186 82 G C -1.689 173.135 174.900 -0.127 0.000 1.189 82 G CA -0.057 45.002 45.100 -0.070 0.000 0.994 82 G HN 0.617 nan 8.290 nan 0.000 0.506 83 N N -0.627 117.949 118.700 -0.206 0.000 2.708 83 N HA 0.268 5.009 4.740 0.003 0.000 0.257 83 N C 0.705 175.944 175.510 -0.453 0.000 1.373 83 N CA -0.712 52.070 53.050 -0.446 0.000 0.843 83 N CB 1.644 39.749 38.487 -0.637 0.000 1.503 83 N HN 0.361 nan 8.380 nan 0.000 0.504 84 L N -0.204 120.650 121.223 -0.617 0.000 2.079 84 L HA -0.129 4.213 4.340 0.003 0.000 0.210 84 L C 2.235 179.014 176.870 -0.152 0.000 1.081 84 L CA 1.704 56.374 54.840 -0.282 0.000 0.752 84 L CB -0.508 41.484 42.059 -0.110 0.000 0.896 84 L HN 0.525 nan 8.230 nan 0.000 0.433 85 F N 0.820 120.619 119.950 -0.251 0.000 2.060 85 F HA -0.201 4.328 4.527 0.002 0.000 0.295 85 F C 2.648 178.424 175.800 -0.041 0.000 1.120 85 F CA 1.886 59.880 58.000 -0.009 0.000 1.205 85 F CB -0.311 38.827 39.000 0.230 0.000 0.986 85 F HN -0.087 nan 8.300 nan 0.000 0.470 86 S N -0.022 115.620 115.700 -0.097 0.000 2.419 86 S HA -0.185 4.286 4.470 0.003 0.000 0.235 86 S C 1.189 175.669 174.600 -0.201 0.000 1.019 86 S CA 1.429 59.531 58.200 -0.164 0.000 0.982 86 S CB -0.471 62.730 63.200 0.001 0.000 0.789 86 S HN 0.456 nan 8.310 nan 0.000 0.490 87 D N 0.622 120.913 120.400 -0.182 0.000 2.340 87 D HA 0.218 4.859 4.640 0.003 0.000 0.220 87 D C 0.495 176.703 176.300 -0.153 0.000 1.039 87 D CA 0.174 54.089 54.000 -0.143 0.000 0.866 87 D CB -0.046 40.683 40.800 -0.117 0.000 0.913 87 D HN 0.120 nan 8.370 nan 0.000 0.523 88 S N -0.694 114.875 115.700 -0.219 0.000 3.490 88 S HA -0.246 4.226 4.470 0.003 0.000 0.301 88 S C 1.381 175.904 174.600 -0.128 0.000 1.233 88 S CA 0.545 58.629 58.200 -0.194 0.000 0.914 88 S CB -1.039 62.071 63.200 -0.150 0.000 1.047 88 S HN 0.363 nan 8.310 nan 0.000 0.602 89 R N 0.582 121.017 120.500 -0.109 0.000 2.193 89 R HA 0.266 4.608 4.340 0.003 0.000 0.213 89 R C 1.175 177.428 176.300 -0.078 0.000 1.055 89 R CA 1.389 57.452 56.100 -0.061 0.000 0.995 89 R CB 0.034 30.314 30.300 -0.034 0.000 0.893 89 R HN 0.805 nan 8.270 nan 0.000 0.459 90 I N -2.521 117.975 120.570 -0.122 0.000 2.846 90 I HA 0.510 4.682 4.170 0.003 0.000 0.307 90 I C -0.879 175.148 176.117 -0.150 0.000 1.053 90 I CA -1.278 59.892 61.300 -0.217 0.000 1.050 90 I CB 2.284 40.101 38.000 -0.306 0.000 1.239 90 I HN -0.212 nan 8.210 nan 0.000 0.439 91 R N 3.298 123.698 120.500 -0.167 0.000 2.561 91 R HA 0.689 5.031 4.340 0.003 0.000 0.297 91 R C -1.065 175.154 176.300 -0.135 0.000 0.969 91 R CA -0.874 55.159 56.100 -0.111 0.000 0.879 91 R CB 2.648 32.887 30.300 -0.102 0.000 1.178 91 R HN 0.700 nan 8.270 nan 0.000 0.445 92 V N -0.757 119.117 119.914 -0.066 0.000 2.715 92 V HA 0.779 4.900 4.120 0.003 0.000 0.310 92 V C -0.469 175.473 176.094 -0.252 0.000 1.054 92 V CA -0.353 61.770 62.300 -0.294 0.000 0.928 92 V CB 2.133 33.747 31.823 -0.348 0.000 1.007 92 V HN 0.689 nan 8.190 nan 0.000 0.437 93 T N 4.355 118.647 114.554 -0.437 0.000 2.952 93 T HA 0.615 4.966 4.350 0.003 0.000 0.305 93 T C -1.029 173.476 174.700 -0.324 0.000 1.064 93 T CA -0.047 61.918 62.100 -0.226 0.000 1.008 93 T CB 1.292 70.097 68.868 -0.105 0.000 1.078 93 T HN 0.539 nan 8.240 nan 0.000 0.459 94 F N 2.325 122.316 119.950 0.068 0.000 2.411 94 F HA 0.358 4.886 4.527 0.003 0.000 0.355 94 F C 0.778 176.722 175.800 0.240 0.000 1.117 94 F CA -0.589 57.493 58.000 0.137 0.000 1.139 94 F CB 0.843 39.891 39.000 0.079 0.000 1.120 94 F HN 0.377 nan 8.300 nan 0.000 0.493 95 D N 2.327 122.928 120.400 0.335 0.000 2.193 95 D HA 0.634 5.276 4.640 0.003 0.000 0.244 95 D C 0.296 176.812 176.300 0.359 0.000 1.064 95 D CA 0.146 54.319 54.000 0.289 0.000 0.845 95 D CB 1.969 42.857 40.800 0.147 0.000 1.148 95 D HN 0.774 nan 8.370 nan 0.000 0.464 96 G N 0.017 109.044 108.800 0.378 0.000 2.427 96 G HA2 0.299 4.261 3.960 0.003 0.000 0.306 96 G HA3 0.299 4.261 3.960 0.003 0.000 0.306 96 G C -1.515 173.512 174.900 0.212 0.000 1.280 96 G CA -0.510 44.803 45.100 0.354 0.000 0.837 96 G HN 0.300 nan 8.290 nan 0.000 0.482 97 V N 1.058 121.083 119.914 0.185 0.000 2.406 97 V HA 0.551 4.673 4.120 0.003 0.000 0.272 97 V C 1.107 177.186 176.094 -0.026 0.000 1.043 97 V CA -0.604 61.735 62.300 0.064 0.000 0.915 97 V CB 1.012 32.877 31.823 0.070 0.000 0.988 97 V HN 0.810 nan 8.190 nan 0.000 0.466 98 R N 3.346 123.776 120.500 -0.117 0.000 2.623 98 R HA 0.376 4.717 4.340 0.003 0.000 0.271 98 R C 0.864 177.099 176.300 -0.109 0.000 1.043 98 R CA 0.545 56.521 56.100 -0.206 0.000 1.083 98 R CB 0.618 30.823 30.300 -0.159 0.000 0.974 98 R HN 1.078 nan 8.270 nan 0.000 0.436 99 G N 0.666 109.400 108.800 -0.110 0.000 3.182 99 G HA2 0.074 4.036 3.960 0.003 0.000 0.167 99 G HA3 0.074 4.036 3.960 0.003 0.000 0.167 99 G C 0.683 175.554 174.900 -0.047 0.000 1.537 99 G CA 0.411 45.484 45.100 -0.046 0.000 1.046 99 G HN 0.783 nan 8.290 nan 0.000 0.580 100 E N -0.532 119.647 120.200 -0.034 0.000 2.072 100 E HA -0.035 4.316 4.350 0.003 0.000 0.191 100 E C 1.169 177.748 176.600 -0.035 0.000 0.985 100 E CA 1.397 57.779 56.400 -0.030 0.000 0.801 100 E CB -0.084 29.603 29.700 -0.022 0.000 0.750 100 E HN 0.462 nan 8.360 nan 0.000 0.452 101 T N -2.943 111.586 114.554 -0.042 0.000 2.940 101 T HA 0.310 4.662 4.350 0.003 0.000 0.288 101 T C -2.071 172.585 174.700 -0.073 0.000 1.045 101 T CA -1.725 60.349 62.100 -0.043 0.000 1.018 101 T CB 1.635 70.488 68.868 -0.025 0.000 1.151 101 T HN -0.224 nan 8.240 nan 0.000 0.529 102 P HA -0.026 nan 4.420 nan 0.000 0.218 102 P C 0.544 177.772 177.300 -0.119 0.000 1.148 102 P CA 1.008 64.052 63.100 -0.093 0.000 0.822 102 P CB -0.039 31.628 31.700 -0.054 0.000 0.784 103 D N -0.306 120.056 120.400 -0.063 0.000 2.363 103 D HA 0.041 4.683 4.640 0.003 0.000 0.226 103 D C 0.461 176.756 176.300 -0.008 0.000 1.020 103 D CA 0.810 54.798 54.000 -0.020 0.000 0.892 103 D CB -0.022 40.787 40.800 0.015 0.000 0.900 103 D HN 0.312 nan 8.370 nan 0.000 0.531 104 K N -0.311 120.035 120.400 -0.089 0.000 2.426 104 K HA 0.414 4.736 4.320 0.003 0.000 0.251 104 K C -0.888 175.614 176.600 -0.163 0.000 0.941 104 K CA -0.767 55.512 56.287 -0.014 0.000 0.808 104 K CB 1.985 34.485 32.500 0.001 0.000 1.265 104 K HN -0.243 nan 8.250 nan 0.000 0.432 105 F N 0.853 120.796 119.950 -0.013 0.000 2.458 105 F HA 0.299 4.827 4.527 0.002 0.000 0.330 105 F C 0.714 176.510 175.800 -0.008 0.000 1.082 105 F CA -0.832 57.166 58.000 -0.005 0.000 0.995 105 F CB 1.206 40.202 39.000 -0.008 0.000 1.170 105 F HN 0.464 nan 8.300 nan 0.000 0.478 106 N N 1.563 120.361 118.700 0.162 0.000 2.503 106 N HA 0.476 5.217 4.740 0.003 0.000 0.267 106 N C -1.402 174.177 175.510 0.115 0.000 1.214 106 N CA -0.006 53.104 53.050 0.099 0.000 0.959 106 N CB 0.530 39.057 38.487 0.067 0.000 1.142 106 N HN 0.494 nan 8.380 nan 0.000 0.455 107 L N 1.102 122.370 121.223 0.074 0.000 2.362 107 L HA 0.482 4.824 4.340 0.003 0.000 0.271 107 L C 0.111 177.027 176.870 0.077 0.000 1.002 107 L CA -0.843 54.048 54.840 0.086 0.000 0.818 107 L CB 2.020 44.121 42.059 0.070 0.000 1.298 107 L HN 0.521 nan 8.230 nan 0.000 0.420 108 S N 0.491 116.243 115.700 0.087 0.000 2.686 108 S HA 0.865 5.336 4.470 0.003 0.000 0.270 108 S C 0.293 174.946 174.600 0.088 0.000 1.194 108 S CA 0.081 58.324 58.200 0.071 0.000 0.990 108 S CB 1.543 64.777 63.200 0.057 0.000 1.029 108 S HN 1.075 nan 8.310 nan 0.000 0.560 109 G N -0.521 108.318 108.800 0.064 0.000 2.549 109 G HA2 0.198 4.160 3.960 0.003 0.000 0.404 109 G HA3 0.198 4.160 3.960 0.003 0.000 0.404 109 G C 0.345 175.281 174.900 0.060 0.000 1.292 109 G CA 0.391 45.529 45.100 0.063 0.000 0.935 109 G HN 0.918 nan 8.290 nan 0.000 0.512 110 Q N -1.248 118.587 119.800 0.058 0.000 2.331 110 Q HA 0.723 5.065 4.340 0.003 0.000 0.203 110 Q C 1.942 177.972 176.000 0.050 0.000 0.944 110 Q CA 2.301 58.130 55.803 0.044 0.000 0.892 110 Q CB -0.294 28.464 28.738 0.033 0.000 0.983 110 Q HN 2.588 nan 8.270 nan 0.000 0.482 111 A N 0.089 122.958 122.820 0.081 0.000 2.406 111 A HA 0.613 4.935 4.320 0.003 0.000 0.243 111 A C 0.432 178.026 177.584 0.016 0.000 1.082 111 A CA 0.567 52.639 52.037 0.058 0.000 0.786 111 A CB 0.016 19.070 19.000 0.089 0.000 1.029 111 A HN 1.031 nan 8.150 nan 0.000 0.495 112 K N -0.593 119.803 120.400 -0.006 0.000 2.482 112 K HA 0.672 4.994 4.320 0.003 0.000 0.257 112 K C 0.710 177.290 176.600 -0.033 0.000 0.969 112 K CA -0.028 56.250 56.287 -0.015 0.000 0.842 112 K CB 1.193 33.690 32.500 -0.005 0.000 1.359 112 K HN 2.597 nan 8.250 nan 0.000 0.441 113 G N -0.046 108.733 108.800 -0.035 0.000 2.141 113 G HA2 -0.110 3.852 3.960 0.003 0.000 0.242 113 G HA3 -0.110 3.852 3.960 0.003 0.000 0.242 113 G C 0.217 175.080 174.900 -0.061 0.000 0.982 113 G CA 0.537 45.613 45.100 -0.040 0.000 0.662 113 G HN 1.924 nan 8.290 nan 0.000 0.527 114 I N -3.199 117.321 120.570 -0.083 0.000 2.608 114 I HA 0.844 5.015 4.170 0.003 0.000 0.295 114 I C -0.727 175.333 176.117 -0.096 0.000 1.049 114 I CA -1.441 59.785 61.300 -0.122 0.000 1.063 114 I CB 2.127 39.981 38.000 -0.243 0.000 1.248 114 I HN -0.101 nan 8.210 nan 0.000 0.424 115 N N 3.762 122.418 118.700 -0.074 0.000 2.577 115 N HA 0.642 5.383 4.740 0.003 0.000 0.285 115 N C -1.653 173.849 175.510 -0.014 0.000 1.309 115 N CA -0.612 52.426 53.050 -0.019 0.000 0.798 115 N CB 2.431 40.923 38.487 0.009 0.000 1.463 115 N HN 0.633 nan 8.380 nan 0.000 0.518 116 L N 0.551 121.811 121.223 0.062 0.000 2.342 116 L HA 0.504 4.846 4.340 0.003 0.000 0.271 116 L C -0.847 176.102 176.870 0.133 0.000 1.008 116 L CA -0.477 54.401 54.840 0.062 0.000 0.818 116 L CB 1.881 43.968 42.059 0.046 0.000 1.296 116 L HN 0.502 nan 8.230 nan 0.000 0.427 117 Q N 3.016 122.864 119.800 0.080 0.000 2.356 117 Q HA 0.587 4.928 4.340 0.003 0.000 0.270 117 Q C -1.570 174.447 176.000 0.027 0.000 1.058 117 Q CA -0.566 55.299 55.803 0.104 0.000 0.802 117 Q CB 2.713 31.498 28.738 0.080 0.000 1.303 117 Q HN 0.570 nan 8.270 nan 0.000 0.444 118 I N 2.233 122.803 120.570 0.001 0.000 2.406 118 I HA 0.718 4.890 4.170 0.003 0.000 0.290 118 I C -0.650 175.472 176.117 0.007 0.000 0.999 118 I CA -0.617 60.618 61.300 -0.108 0.000 1.124 118 I CB 1.966 39.661 38.000 -0.509 0.000 1.289 118 I HN 0.606 nan 8.210 nan 0.000 0.441 119 A N 4.412 127.270 122.820 0.064 0.000 2.413 119 A HA 0.732 5.053 4.320 0.003 0.000 0.307 119 A C -1.059 176.642 177.584 0.194 0.000 1.087 119 A CA -0.653 51.455 52.037 0.119 0.000 0.750 119 A CB 1.375 20.423 19.000 0.080 0.000 1.296 119 A HN 0.727 nan 8.150 nan 0.000 0.423 120 D N -0.120 120.409 120.400 0.214 0.000 2.506 120 D HA 0.268 4.910 4.640 0.003 0.000 0.272 120 D C 1.303 177.610 176.300 0.012 0.000 1.214 120 D CA 0.253 54.346 54.000 0.154 0.000 1.067 120 D CB 0.138 41.086 40.800 0.247 0.000 1.117 120 D HN 0.733 nan 8.370 nan 0.000 0.578 121 V N -2.424 117.445 119.914 -0.074 0.000 3.078 121 V HA 0.001 4.123 4.120 0.003 0.000 0.265 121 V C 1.618 177.706 176.094 -0.010 0.000 1.122 121 V CA 1.030 63.290 62.300 -0.066 0.000 1.141 121 V CB -0.971 30.792 31.823 -0.100 0.000 0.735 121 V HN 0.465 nan 8.190 nan 0.000 0.498 122 R N 0.419 120.936 120.500 0.027 0.000 2.397 122 R HA 0.408 4.749 4.340 0.003 0.000 0.241 122 R C 1.539 177.867 176.300 0.047 0.000 0.914 122 R CA 0.522 56.645 56.100 0.038 0.000 1.071 122 R CB 0.761 31.092 30.300 0.052 0.000 1.116 122 R HN 0.680 nan 8.270 nan 0.000 0.524 123 G N 1.459 110.291 108.800 0.054 0.000 2.141 123 G HA2 -0.229 3.733 3.960 0.003 0.000 0.242 123 G HA3 -0.229 3.733 3.960 0.003 0.000 0.242 123 G C -0.354 174.592 174.900 0.077 0.000 0.982 123 G CA -0.471 44.664 45.100 0.058 0.000 0.662 123 G HN 0.243 nan 8.290 nan 0.000 0.527 124 N N 1.003 119.763 118.700 0.100 0.000 2.452 124 N HA 0.249 4.990 4.740 0.003 0.000 0.266 124 N C 0.677 176.270 175.510 0.137 0.000 1.209 124 N CA 0.205 53.326 53.050 0.118 0.000 0.929 124 N CB 0.658 39.233 38.487 0.145 0.000 1.063 124 N HN 0.209 nan 8.380 nan 0.000 0.472 125 I N 1.582 122.223 120.570 0.118 0.000 2.371 125 I HA 0.145 4.317 4.170 0.003 0.000 0.290 125 I C 1.045 177.257 176.117 0.159 0.000 1.028 125 I CA -1.119 60.255 61.300 0.124 0.000 1.345 125 I CB -0.099 37.959 38.000 0.096 0.000 1.407 125 I HN 0.350 nan 8.210 nan 0.000 0.501 126 A N 8.033 130.971 122.820 0.197 0.000 2.511 126 A HA 0.312 4.634 4.320 0.003 0.000 0.242 126 A C 0.398 178.153 177.584 0.284 0.000 1.069 126 A CA -0.091 52.117 52.037 0.285 0.000 0.763 126 A CB 0.097 19.281 19.000 0.307 0.000 1.001 126 A HN 0.747 nan 8.150 nan 0.000 0.498 127 R N 1.446 122.069 120.500 0.205 0.000 2.514 127 R HA 0.543 4.885 4.340 0.003 0.000 0.301 127 R C 0.124 176.438 176.300 0.023 0.000 0.962 127 R CA -0.214 55.895 56.100 0.015 0.000 0.882 127 R CB 1.860 32.160 30.300 -0.000 0.000 1.143 127 R HN 0.905 nan 8.270 nan 0.000 0.452 128 A N 1.716 124.329 122.820 -0.345 0.000 2.573 128 A HA 0.322 4.643 4.320 0.003 0.000 0.250 128 A C 1.321 178.915 177.584 0.017 0.000 1.049 128 A CA 1.123 53.054 52.037 -0.176 0.000 0.767 128 A CB -0.820 17.925 19.000 -0.425 0.000 0.965 128 A HN 1.002 nan 8.150 nan 0.000 0.514 129 G N 1.392 110.270 108.800 0.131 0.000 2.184 129 G HA2 -0.227 3.734 3.960 0.003 0.000 0.264 129 G HA3 -0.227 3.734 3.960 0.003 0.000 0.264 129 G C 0.157 175.093 174.900 0.060 0.000 0.975 129 G CA 0.904 46.052 45.100 0.079 0.000 0.642 129 G HN 0.849 nan 8.290 nan 0.000 0.536 130 K N 0.122 120.572 120.400 0.083 0.000 2.221 130 K HA 0.673 4.995 4.320 0.003 0.000 0.258 130 K C 0.211 176.864 176.600 0.090 0.000 0.944 130 K CA -0.744 55.584 56.287 0.069 0.000 0.823 130 K CB 2.004 34.543 32.500 0.065 0.000 1.113 130 K HN 0.364 nan 8.250 nan 0.000 0.431 131 V N 5.306 125.253 119.914 0.056 0.000 2.585 131 V HA 0.105 4.227 4.120 0.003 0.000 0.296 131 V C -0.050 176.105 176.094 0.102 0.000 1.035 131 V CA -0.263 62.066 62.300 0.049 0.000 1.084 131 V CB 0.349 32.178 31.823 0.009 0.000 0.953 131 V HN 0.659 nan 8.190 nan 0.000 0.483 132 M N 9.183 128.878 119.600 0.158 0.000 2.245 132 M HA 0.307 4.789 4.480 0.003 0.000 0.344 132 M C -1.974 174.443 176.300 0.195 0.000 1.170 132 M CA -2.077 53.373 55.300 0.249 0.000 1.135 132 M CB -0.083 32.759 32.600 0.404 0.000 1.574 132 M HN 0.480 nan 8.290 nan 0.000 0.452 133 P HA 0.252 nan 4.420 nan 0.000 0.275 133 P C -1.008 176.315 177.300 0.039 0.000 1.228 133 P CA -0.464 62.685 63.100 0.082 0.000 0.786 133 P CB 0.323 32.075 31.700 0.087 0.000 0.927 134 A N 4.421 127.141 122.820 -0.167 0.000 2.451 134 A HA 0.469 4.790 4.320 0.003 0.000 0.266 134 A C 0.677 178.181 177.584 -0.133 0.000 1.119 134 A CA -0.254 51.527 52.037 -0.426 0.000 0.786 134 A CB -0.906 17.858 19.000 -0.394 0.000 1.061 134 A HN 0.623 nan 8.150 nan 0.000 0.503 135 I N 0.207 120.803 120.570 0.044 0.000 3.042 135 I HA 0.783 4.955 4.170 0.003 0.000 0.310 135 I C -2.879 173.353 176.117 0.192 0.000 1.117 135 I CA -3.079 58.309 61.300 0.146 0.000 1.003 135 I CB 2.637 40.752 38.000 0.191 0.000 1.228 135 I HN 0.306 nan 8.210 nan 0.000 0.443 136 P HA 0.425 nan 4.420 nan 0.000 0.281 136 P C -0.948 176.421 177.300 0.115 0.000 1.249 136 P CA -0.393 62.767 63.100 0.100 0.000 0.810 136 P CB 1.309 33.037 31.700 0.047 0.000 1.008 137 L N 1.077 122.365 121.223 0.108 0.000 2.399 137 L HA 0.500 4.842 4.340 0.003 0.000 0.265 137 L C 1.231 178.124 176.870 0.039 0.000 1.089 137 L CA -0.521 54.367 54.840 0.081 0.000 0.802 137 L CB 1.085 43.212 42.059 0.114 0.000 1.180 137 L HN 0.445 nan 8.230 nan 0.000 0.454 138 T N -2.898 111.660 114.554 0.007 0.000 2.952 138 T HA 0.473 4.824 4.350 0.003 0.000 0.286 138 T C 0.908 175.604 174.700 -0.006 0.000 1.024 138 T CA -0.103 61.995 62.100 -0.004 0.000 1.029 138 T CB 1.536 70.393 68.868 -0.018 0.000 1.094 138 T HN 0.934 nan 8.240 nan 0.000 0.515 139 G N 0.141 108.938 108.800 -0.006 0.000 2.361 139 G HA2 -0.281 3.681 3.960 0.003 0.000 0.294 139 G HA3 -0.281 3.681 3.960 0.003 0.000 0.294 139 G C 0.752 175.657 174.900 0.009 0.000 1.004 139 G CA 1.140 46.238 45.100 -0.003 0.000 0.870 139 G HN 2.113 nan 8.290 nan 0.000 0.510 140 N N -2.454 116.258 118.700 0.020 0.000 2.691 140 N HA 0.226 4.968 4.740 0.003 0.000 0.259 140 N C 0.860 176.400 175.510 0.050 0.000 0.961 140 N CA 2.475 55.547 53.050 0.037 0.000 0.828 140 N CB -1.782 36.722 38.487 0.029 0.000 0.936 140 N HN 2.320 nan 8.380 nan 0.000 0.553 141 E N -0.594 119.632 120.200 0.043 0.000 2.342 141 E HA 0.491 4.843 4.350 0.003 0.000 0.257 141 E C 0.544 177.200 176.600 0.094 0.000 1.150 141 E CA 0.161 56.584 56.400 0.039 0.000 0.926 141 E CB 0.193 29.889 29.700 -0.006 0.000 1.074 141 E HN 0.843 nan 8.360 nan 0.000 0.449 142 E N -0.949 119.287 120.200 0.060 0.000 2.365 142 E HA 0.378 4.729 4.350 0.003 0.000 0.188 142 E C -0.181 176.307 176.600 -0.186 0.000 1.102 142 E CA 0.465 56.895 56.400 0.051 0.000 0.927 142 E CB -0.236 29.484 29.700 0.033 0.000 1.073 142 E HN 0.654 nan 8.360 nan 0.000 0.467 143 A N 0.605 123.348 122.820 -0.128 0.000 2.365 143 A HA 0.534 4.855 4.320 0.003 0.000 0.318 143 A C -0.901 176.540 177.584 -0.239 0.000 1.091 143 A CA -0.735 51.171 52.037 -0.218 0.000 0.763 143 A CB 0.962 19.869 19.000 -0.156 0.000 1.248 143 A HN 0.269 nan 8.150 nan 0.000 0.442 144 L N 2.385 123.414 121.223 -0.323 0.000 2.290 144 L HA 0.354 4.696 4.340 0.003 0.000 0.284 144 L C -0.768 175.754 176.870 -0.579 0.000 1.078 144 L CA -0.493 54.083 54.840 -0.440 0.000 0.815 144 L CB 0.959 42.818 42.059 -0.334 0.000 1.162 144 L HN 0.593 nan 8.230 nan 0.000 0.435 145 D N 3.185 123.120 120.400 -0.775 0.000 2.391 145 D HA 0.450 5.092 4.640 0.003 0.000 0.245 145 D C -0.987 174.681 176.300 -1.054 0.000 1.069 145 D CA -0.107 53.467 54.000 -0.709 0.000 0.831 145 D CB 1.956 42.516 40.800 -0.401 0.000 1.204 145 D HN 0.213 nan 8.370 nan 0.000 0.503 146 Y N -0.135 119.783 120.300 -0.638 0.000 2.570 146 Y HA 0.438 4.990 4.550 0.003 0.000 0.345 146 Y C 0.450 176.063 175.900 -0.478 0.000 1.014 146 Y CA -0.779 56.932 58.100 -0.648 0.000 1.063 146 Y CB 2.366 40.271 38.460 -0.926 0.000 1.272 146 Y HN 0.022 nan 8.280 nan 0.000 0.477 147 T N 4.576 119.117 114.554 -0.023 0.000 2.812 147 T HA 0.587 4.938 4.350 0.003 0.000 0.282 147 T C -0.930 173.843 174.700 0.121 0.000 0.990 147 T CA -0.799 61.332 62.100 0.052 0.000 0.960 147 T CB 0.494 69.375 68.868 0.022 0.000 0.948 147 T HN 0.543 nan 8.240 nan 0.000 0.438 148 L N 1.884 123.210 121.223 0.172 0.000 2.330 148 L HA 0.949 5.291 4.340 0.003 0.000 0.271 148 L C -0.488 176.424 176.870 0.071 0.000 1.013 148 L CA -1.270 53.634 54.840 0.107 0.000 0.816 148 L CB 1.928 44.042 42.059 0.091 0.000 1.287 148 L HN 0.730 nan 8.230 nan 0.000 0.435 149 R N 1.523 122.052 120.500 0.049 0.000 2.680 149 R HA 0.614 4.955 4.340 0.003 0.000 0.269 149 R C -1.591 174.725 176.300 0.027 0.000 1.026 149 R CA -0.976 55.150 56.100 0.044 0.000 0.889 149 R CB 1.738 32.064 30.300 0.043 0.000 1.241 149 R HN 0.525 nan 8.270 nan 0.000 0.463 150 I N 2.957 123.534 120.570 0.011 0.000 2.428 150 I HA 0.319 4.491 4.170 0.003 0.000 0.289 150 I C 0.676 176.779 176.117 -0.024 0.000 1.019 150 I CA -0.550 60.725 61.300 -0.043 0.000 1.351 150 I CB 1.209 39.140 38.000 -0.116 0.000 1.412 150 I HN 0.619 nan 8.210 nan 0.000 0.513 151 V N 4.367 124.263 119.914 -0.030 0.000 3.141 151 V HA 0.628 4.750 4.120 0.003 0.000 0.312 151 V C 0.100 176.174 176.094 -0.033 0.000 1.157 151 V CA -1.354 60.939 62.300 -0.011 0.000 1.041 151 V CB 1.848 33.677 31.823 0.010 0.000 1.071 151 V HN 0.633 nan 8.190 nan 0.000 0.441 152 R N 1.782 122.267 120.500 -0.024 0.000 2.641 152 R HA 0.294 4.635 4.340 0.003 0.000 0.269 152 R C 0.316 176.600 176.300 -0.027 0.000 1.074 152 R CA 0.278 56.359 56.100 -0.032 0.000 1.133 152 R CB 0.349 30.632 30.300 -0.028 0.000 1.029 152 R HN 0.981 nan 8.270 nan 0.000 0.488 153 N N 0.806 119.488 118.700 -0.030 0.000 2.204 153 N HA 0.070 4.812 4.740 0.003 0.000 0.219 153 N C 0.865 176.362 175.510 -0.022 0.000 1.151 153 N CA 0.376 53.412 53.050 -0.024 0.000 0.867 153 N CB 1.139 39.611 38.487 -0.024 0.000 1.043 153 N HN 0.837 nan 8.380 nan 0.000 0.516 154 G N -1.310 107.476 108.800 -0.023 0.000 2.253 154 G HA2 -0.279 3.683 3.960 0.003 0.000 0.251 154 G HA3 -0.279 3.683 3.960 0.003 0.000 0.251 154 G C 0.400 175.288 174.900 -0.020 0.000 0.998 154 G CA 0.626 45.714 45.100 -0.021 0.000 0.621 154 G HN 0.856 nan 8.290 nan 0.000 0.524 155 K N 0.148 120.536 120.400 -0.020 0.000 2.098 155 K HA 0.893 5.214 4.320 0.003 0.000 0.244 155 K C 0.527 177.116 176.600 -0.019 0.000 1.014 155 K CA 0.973 57.250 56.287 -0.017 0.000 0.917 155 K CB -0.105 32.386 32.500 -0.015 0.000 1.072 155 K HN 1.733 nan 8.250 nan 0.000 0.477 156 K N 1.059 121.449 120.400 -0.016 0.000 2.401 156 K HA 0.480 4.802 4.320 0.003 0.000 0.278 156 K C 0.105 176.695 176.600 -0.017 0.000 1.018 156 K CA -0.351 55.927 56.287 -0.016 0.000 0.981 156 K CB -0.014 32.479 32.500 -0.012 0.000 0.933 156 K HN 0.534 nan 8.250 nan 0.000 0.477 157 L N 3.284 124.496 121.223 -0.019 0.000 2.562 157 L HA 0.107 4.449 4.340 0.003 0.000 0.271 157 L C 0.477 177.341 176.870 -0.011 0.000 1.167 157 L CA 0.883 55.712 54.840 -0.019 0.000 0.917 157 L CB 0.311 42.358 42.059 -0.019 0.000 1.187 157 L HN 0.755 nan 8.230 nan 0.000 0.482 158 E N 3.901 124.096 120.200 -0.008 0.000 2.186 158 E HA 0.493 4.845 4.350 0.003 0.000 0.255 158 E C -0.381 176.224 176.600 0.008 0.000 0.881 158 E CA -0.726 55.675 56.400 0.001 0.000 0.752 158 E CB 1.442 31.144 29.700 0.004 0.000 1.176 158 E HN 0.662 nan 8.360 nan 0.000 0.421 159 A N 2.636 125.464 122.820 0.014 0.000 2.429 159 A HA 0.658 4.980 4.320 0.003 0.000 0.242 159 A C 0.681 178.292 177.584 0.046 0.000 1.088 159 A CA 0.807 52.863 52.037 0.031 0.000 0.784 159 A CB 0.449 19.468 19.000 0.032 0.000 1.038 159 A HN 0.761 nan 8.150 nan 0.000 0.501 160 G N -0.016 108.831 108.800 0.078 0.000 2.341 160 G HA2 0.340 4.302 3.960 0.003 0.000 0.293 160 G HA3 0.340 4.302 3.960 0.003 0.000 0.293 160 G C -1.591 173.390 174.900 0.134 0.000 1.298 160 G CA -0.915 44.233 45.100 0.080 0.000 0.868 160 G HN 0.766 nan 8.290 nan 0.000 0.540 161 N N 0.209 118.962 118.700 0.088 0.000 2.479 161 N HA 0.649 5.390 4.740 0.003 0.000 0.285 161 N C -0.652 174.933 175.510 0.125 0.000 1.075 161 N CA -0.092 52.987 53.050 0.048 0.000 0.967 161 N CB 1.017 39.483 38.487 -0.035 0.000 1.137 161 N HN 0.628 nan 8.380 nan 0.000 0.472 162 Y N -1.319 118.969 120.300 -0.019 0.000 2.633 162 Y HA 0.890 5.442 4.550 0.002 0.000 0.339 162 Y C -0.429 175.456 175.900 -0.024 0.000 1.045 162 Y CA -1.452 56.638 58.100 -0.016 0.000 1.098 162 Y CB 0.850 39.304 38.460 -0.011 0.000 1.296 162 Y HN 0.278 nan 8.280 nan 0.000 0.494 163 F N -0.725 119.296 119.950 0.117 0.000 2.693 163 F HA 0.928 5.457 4.527 0.003 0.000 0.309 163 F C -1.463 174.382 175.800 0.075 0.000 1.129 163 F CA -1.339 56.672 58.000 0.018 0.000 0.948 163 F CB 1.035 40.017 39.000 -0.031 0.000 1.315 163 F HN 1.337 nan 8.300 nan 0.000 0.447 164 A N 0.821 123.663 122.820 0.036 0.000 2.547 164 A HA 0.779 5.101 4.320 0.003 0.000 0.297 164 A C -1.564 176.023 177.584 0.006 0.000 1.056 164 A CA -0.640 51.418 52.037 0.035 0.000 0.688 164 A CB 1.298 20.327 19.000 0.049 0.000 1.282 164 A HN 2.038 nan 8.150 nan 0.000 0.400 165 V N 3.066 122.994 119.914 0.024 0.000 2.383 165 V HA 0.370 4.491 4.120 0.003 0.000 0.275 165 V C -0.170 175.949 176.094 0.040 0.000 1.036 165 V CA -0.134 62.181 62.300 0.025 0.000 0.889 165 V CB 0.884 32.730 31.823 0.039 0.000 0.985 165 V HN 0.696 nan 8.190 nan 0.000 0.459 166 L N 4.237 125.475 121.223 0.025 0.000 2.317 166 L HA 0.627 4.969 4.340 0.003 0.000 0.281 166 L C 0.900 177.847 176.870 0.128 0.000 1.024 166 L CA -0.449 54.431 54.840 0.066 0.000 0.810 166 L CB 1.741 43.799 42.059 -0.001 0.000 1.240 166 L HN 0.742 nan 8.230 nan 0.000 0.427 167 G N 1.915 110.810 108.800 0.159 0.000 2.380 167 G HA2 0.294 4.256 3.960 0.003 0.000 0.262 167 G HA3 0.294 4.256 3.960 0.003 0.000 0.262 167 G C -1.223 173.788 174.900 0.185 0.000 1.243 167 G CA -0.104 45.084 45.100 0.147 0.000 0.865 167 G HN 0.398 nan 8.290 nan 0.000 0.513 168 F N 3.638 123.561 119.950 -0.045 0.000 2.382 168 F HA 0.507 5.035 4.527 0.001 0.000 0.361 168 F C 0.371 176.092 175.800 -0.133 0.000 1.109 168 F CA -1.294 56.578 58.000 -0.213 0.000 1.031 168 F CB 1.268 40.143 39.000 -0.207 0.000 1.234 168 F HN 0.350 nan 8.300 nan 0.000 0.445 169 R N 6.031 126.209 120.500 -0.537 0.000 2.229 169 R HA 0.560 4.901 4.340 0.003 0.000 0.332 169 R C -1.646 174.360 176.300 -0.490 0.000 0.989 169 R CA -0.499 55.394 56.100 -0.345 0.000 0.842 169 R CB 1.245 31.436 30.300 -0.181 0.000 1.119 169 R HN 0.519 nan 8.270 nan 0.000 0.456 170 V N 5.113 124.842 119.914 -0.308 0.000 2.318 170 V HA 0.151 4.272 4.120 0.003 0.000 0.271 170 V C -0.476 175.508 176.094 -0.184 0.000 1.030 170 V CA -0.695 61.427 62.300 -0.296 0.000 0.844 170 V CB 1.212 32.910 31.823 -0.209 0.000 1.015 170 V HN 0.678 nan 8.190 nan 0.000 0.460 171 D N 4.069 124.342 120.400 -0.212 0.000 2.280 171 D HA 0.345 4.986 4.640 0.003 0.000 0.243 171 D C -0.552 175.641 176.300 -0.177 0.000 1.129 171 D CA -0.024 53.924 54.000 -0.086 0.000 0.848 171 D CB 1.111 41.874 40.800 -0.062 0.000 1.107 171 D HN 0.413 nan 8.370 nan 0.000 0.471 172 Y N 1.642 121.942 120.300 -0.000 0.000 2.313 172 Y HA 0.122 4.675 4.550 0.004 0.000 0.332 172 Y C 1.443 177.344 175.900 0.002 0.000 1.071 172 Y CA -0.459 57.647 58.100 0.010 0.000 1.169 172 Y CB 0.862 39.333 38.460 0.019 0.000 1.192 172 Y HN 0.147 nan 8.280 nan 0.000 0.487 173 E N 0.000 120.254 120.200 0.089 0.000 2.725 173 E HA 0.000 4.352 4.350 0.003 0.000 0.291 173 E CA 0.000 56.437 56.400 0.062 0.000 0.976 173 E CB 0.000 29.709 29.700 0.015 0.000 0.812 173 E HN 0.000 nan 8.360 nan 0.000 0.440