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 1vg9_1_B DATA FIRST_RESID 6 DATA SEQUENCE KVLLKVIILG DSGVGKTSLM NQYVNKKFSN XXXXXIGADF LTKEVMVDDR DATA SEQUENCE LVTMQIWDTA GQERFQSLGV AFYRGADCCV LVFDVTAPNT FKTLDSWRDE DATA SEQUENCE FLIQASPRDP ENFPFVVLGN KIDLENRQVA TKRAQAWCYS KNNIPYFETS DATA SEQUENCE AKEAINVEQA FQTIARNALK QETE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.612 176.600 0.020 0.000 0.988 6 K CA 0.000 56.297 56.287 0.017 0.000 0.838 6 K CB 0.000 32.509 32.500 0.016 0.000 1.064 7 V N 2.587 122.515 119.914 0.023 0.000 2.569 7 V HA 0.661 4.781 4.120 0.000 0.000 0.301 7 V C -0.921 175.194 176.094 0.036 0.000 1.044 7 V CA -0.927 61.389 62.300 0.027 0.000 0.874 7 V CB 1.576 33.413 31.823 0.024 0.000 1.002 7 V HN 0.902 nan 8.190 nan 0.000 0.424 8 L N 6.774 128.022 121.223 0.042 0.000 2.282 8 L HA 0.673 5.013 4.340 0.000 0.000 0.288 8 L C -0.836 176.073 176.870 0.066 0.000 1.033 8 L CA 0.192 55.066 54.840 0.057 0.000 0.807 8 L CB 1.043 43.138 42.059 0.061 0.000 1.209 8 L HN 0.555 nan 8.230 nan 0.000 0.423 9 L N 5.187 126.458 121.223 0.079 0.000 2.322 9 L HA 0.543 4.883 4.340 0.000 0.000 0.281 9 L C -0.269 176.679 176.870 0.129 0.000 1.014 9 L CA -0.729 54.163 54.840 0.086 0.000 0.815 9 L CB 1.567 43.669 42.059 0.071 0.000 1.247 9 L HN 0.585 nan 8.230 nan 0.000 0.421 10 K N 3.034 123.518 120.400 0.139 0.000 2.240 10 K HA 0.619 4.939 4.320 0.000 0.000 0.271 10 K C -1.415 175.292 176.600 0.179 0.000 1.018 10 K CA -0.467 55.944 56.287 0.206 0.000 0.874 10 K CB 1.495 34.076 32.500 0.136 0.000 1.098 10 K HN 0.406 nan 8.250 nan 0.000 0.458 11 V N 6.785 126.840 119.914 0.234 0.000 2.487 11 V HA 0.411 4.531 4.120 0.000 0.000 0.298 11 V C -0.093 176.122 176.094 0.203 0.000 1.028 11 V CA -0.895 61.512 62.300 0.178 0.000 0.860 11 V CB 1.290 33.219 31.823 0.177 0.000 0.991 11 V HN 0.752 nan 8.190 nan 0.000 0.427 12 I N 2.502 123.141 120.570 0.115 0.000 2.562 12 I HA 0.698 4.868 4.170 0.000 0.000 0.301 12 I C -0.808 175.398 176.117 0.147 0.000 1.003 12 I CA -0.793 60.563 61.300 0.093 0.000 1.127 12 I CB 2.093 40.018 38.000 -0.125 0.000 1.304 12 I HN 0.407 nan 8.210 nan 0.000 0.446 13 I N 5.558 126.252 120.570 0.207 0.000 2.382 13 I HA 0.354 4.524 4.170 0.000 0.000 0.285 13 I C -0.782 175.392 176.117 0.094 0.000 1.007 13 I CA -0.570 60.817 61.300 0.146 0.000 1.142 13 I CB 1.557 39.652 38.000 0.159 0.000 1.289 13 I HN 0.407 nan 8.210 nan 0.000 0.453 14 L N 5.096 126.335 121.223 0.025 0.000 2.334 14 L HA 0.953 5.293 4.340 0.000 0.000 0.270 14 L C 0.390 177.039 176.870 -0.369 0.000 1.018 14 L CA -0.129 54.595 54.840 -0.193 0.000 0.811 14 L CB 1.738 43.779 42.059 -0.030 0.000 1.271 14 L HN 0.764 nan 8.230 nan 0.000 0.443 15 G N 0.821 109.070 108.800 -0.918 0.000 2.345 15 G HA2 0.129 4.089 3.960 0.000 0.000 0.310 15 G HA3 0.129 4.089 3.960 0.000 0.000 0.310 15 G C -1.632 172.926 174.900 -0.570 0.000 1.476 15 G CA -1.011 43.655 45.100 -0.723 0.000 0.978 15 G HN 0.447 nan 8.290 nan 0.000 0.656 16 D N 0.219 120.585 120.400 -0.057 0.000 2.364 16 D HA 0.404 5.044 4.640 0.000 0.000 0.236 16 D C 1.224 177.531 176.300 0.010 0.000 1.221 16 D CA 0.462 54.544 54.000 0.136 0.000 0.891 16 D CB 0.745 41.676 40.800 0.218 0.000 1.190 16 D HN 0.371 nan 8.370 nan 0.000 0.449 17 S N -0.551 115.157 115.700 0.013 0.000 2.573 17 S HA 0.356 4.826 4.470 0.000 0.000 0.277 17 S C 1.488 176.088 174.600 -0.001 0.000 1.346 17 S CA 0.394 58.578 58.200 -0.028 0.000 1.034 17 S CB 0.838 63.997 63.200 -0.068 0.000 0.879 17 S HN 0.689 nan 8.310 nan 0.000 0.528 18 G N -0.069 108.729 108.800 -0.003 0.000 2.189 18 G HA2 -0.316 3.645 3.960 0.000 0.000 0.267 18 G HA3 -0.316 3.645 3.960 0.000 0.000 0.267 18 G C 0.809 175.732 174.900 0.037 0.000 0.975 18 G CA 0.662 45.773 45.100 0.018 0.000 0.644 18 G HN 1.340 nan 8.290 nan 0.000 0.537 19 V N -2.620 117.316 119.914 0.036 0.000 3.041 19 V HA 0.540 4.660 4.120 0.000 0.000 0.260 19 V C 1.949 178.068 176.094 0.042 0.000 1.105 19 V CA 1.810 64.139 62.300 0.048 0.000 1.125 19 V CB -0.073 31.787 31.823 0.061 0.000 0.730 19 V HN 2.222 nan 8.190 nan 0.000 0.479 20 G N -0.094 108.734 108.800 0.046 0.000 2.164 20 G HA2 -0.192 3.768 3.960 0.000 0.000 0.154 20 G HA3 -0.192 3.768 3.960 0.000 0.000 0.154 20 G C 0.621 175.565 174.900 0.074 0.000 1.014 20 G CA 0.230 45.375 45.100 0.074 0.000 0.683 20 G HN 0.441 nan 8.290 nan 0.000 0.500 21 K N 0.020 120.449 120.400 0.047 0.000 2.015 21 K HA -0.138 4.182 4.320 0.000 0.000 0.216 21 K C 2.484 179.135 176.600 0.084 0.000 1.052 21 K CA 2.105 58.428 56.287 0.060 0.000 0.937 21 K CB -0.458 32.056 32.500 0.023 0.000 0.719 21 K HN 0.315 nan 8.250 nan 0.000 0.446 22 T N 0.916 115.503 114.554 0.056 0.000 2.788 22 T HA -0.098 4.252 4.350 0.000 0.000 0.268 22 T C 2.122 176.851 174.700 0.048 0.000 1.044 22 T CA 1.507 63.633 62.100 0.045 0.000 1.139 22 T CB -0.143 68.731 68.868 0.010 0.000 0.867 22 T HN 0.161 nan 8.240 nan 0.000 0.454 23 S N 1.066 116.807 115.700 0.069 0.000 2.387 23 S HA 0.132 4.602 4.470 0.000 0.000 0.226 23 S C 1.995 176.694 174.600 0.165 0.000 1.026 23 S CA 0.570 58.843 58.200 0.122 0.000 0.972 23 S CB -0.339 63.013 63.200 0.253 0.000 0.814 23 S HN 0.359 nan 8.310 nan 0.000 0.477 24 L N 0.851 122.169 121.223 0.159 0.000 2.083 24 L HA -0.087 4.253 4.340 0.000 0.000 0.209 24 L C 2.530 179.502 176.870 0.170 0.000 1.083 24 L CA 1.163 56.119 54.840 0.195 0.000 0.752 24 L CB -0.371 41.821 42.059 0.222 0.000 0.899 24 L HN 0.390 nan 8.230 nan 0.000 0.433 25 M N -0.042 119.635 119.600 0.129 0.000 2.099 25 M HA -0.217 4.263 4.480 0.000 0.000 0.262 25 M C 1.862 178.149 176.300 -0.022 0.000 1.067 25 M CA 1.960 57.286 55.300 0.043 0.000 1.124 25 M CB -0.192 32.453 32.600 0.075 0.000 1.353 25 M HN 0.270 nan 8.290 nan 0.000 0.410 26 N N -0.583 118.117 118.700 0.000 0.000 2.244 26 N HA -0.231 4.509 4.740 0.000 0.000 0.183 26 N C 1.727 177.228 175.510 -0.016 0.000 1.016 26 N CA 1.103 54.135 53.050 -0.029 0.000 0.866 26 N CB -0.084 38.386 38.487 -0.028 0.000 0.980 26 N HN 0.352 nan 8.380 nan 0.000 0.430 27 Q N 0.475 120.304 119.800 0.047 0.000 2.083 27 Q HA -0.162 4.178 4.340 0.000 0.000 0.198 27 Q C 1.754 177.763 176.000 0.015 0.000 0.969 27 Q CA 1.358 57.201 55.803 0.066 0.000 0.838 27 Q CB -0.398 28.417 28.738 0.128 0.000 0.900 27 Q HN 0.464 nan 8.270 nan 0.000 0.436 28 Y N -0.457 119.726 120.300 -0.195 0.000 2.163 28 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 28 Y C 1.809 177.536 175.900 -0.288 0.000 1.136 28 Y CA 1.694 59.589 58.100 -0.341 0.000 1.147 28 Y CB -0.307 37.624 38.460 -0.882 0.000 0.987 28 Y HN 0.009 nan 8.280 nan 0.000 0.509 29 V N 0.731 120.377 119.914 -0.446 0.000 2.379 29 V HA -0.171 3.949 4.120 0.000 0.000 0.243 29 V C 1.434 177.351 176.094 -0.296 0.000 1.035 29 V CA 1.963 63.979 62.300 -0.474 0.000 1.035 29 V CB -0.470 31.166 31.823 -0.310 0.000 0.673 29 V HN 0.409 nan 8.190 nan 0.000 0.457 30 N N -0.452 118.135 118.700 -0.189 0.000 2.280 30 N HA 0.048 4.788 4.740 0.000 0.000 0.192 30 N C 0.430 175.886 175.510 -0.090 0.000 1.109 30 N CA -0.040 52.931 53.050 -0.131 0.000 0.855 30 N CB 0.244 38.669 38.487 -0.104 0.000 0.974 30 N HN 0.212 nan 8.380 nan 0.000 0.482 31 K N 0.621 120.971 120.400 -0.083 0.000 3.012 31 K HA -0.197 4.123 4.320 0.000 0.000 0.259 31 K C -0.844 175.756 176.600 -0.000 0.000 0.989 31 K CA 0.883 57.147 56.287 -0.037 0.000 0.728 31 K CB -1.267 31.203 32.500 -0.050 0.000 1.260 31 K HN 0.337 nan 8.250 nan 0.000 0.480 32 K N -0.070 120.340 120.400 0.017 0.000 2.507 32 K HA 0.385 4.705 4.320 0.000 0.000 0.251 32 K C -0.879 175.783 176.600 0.103 0.000 0.943 32 K CA -0.887 55.426 56.287 0.044 0.000 0.794 32 K CB 1.423 33.920 32.500 -0.005 0.000 1.188 32 K HN -0.022 nan 8.250 nan 0.000 0.428 33 F N 0.999 120.935 119.950 -0.024 0.000 2.483 33 F HA 0.529 5.056 4.527 0.000 0.000 0.329 33 F C -0.453 175.337 175.800 -0.017 0.000 1.064 33 F CA -0.085 57.905 58.000 -0.017 0.000 0.986 33 F CB 1.704 40.697 39.000 -0.011 0.000 1.218 33 F HN 0.398 nan 8.300 nan 0.000 0.484 34 S N 2.980 118.131 115.700 -0.916 0.000 2.595 34 S HA 0.432 4.902 4.470 0.000 0.000 0.281 34 S C -1.114 173.145 174.600 -0.568 0.000 1.117 34 S CA -0.995 56.892 58.200 -0.522 0.000 0.873 34 S CB 1.639 64.635 63.200 -0.339 0.000 1.108 34 S HN 0.830 nan 8.310 nan 0.000 0.477 42 G N 3.194 111.984 108.800 -0.017 0.000 2.148 42 G HA2 0.485 4.446 3.960 0.000 0.000 0.157 42 G HA3 0.485 4.446 3.960 0.000 0.000 0.157 42 G C 0.434 175.320 174.900 -0.023 0.000 1.012 42 G CA 0.415 45.506 45.100 -0.014 0.000 0.677 42 G HN 2.890 nan 8.290 nan 0.000 0.506 43 A N -0.085 122.723 122.820 -0.019 0.000 2.450 43 A HA 0.599 4.919 4.320 0.000 0.000 0.255 43 A C 0.891 178.486 177.584 0.019 0.000 1.096 43 A CA 1.175 53.198 52.037 -0.023 0.000 0.778 43 A CB 0.668 19.660 19.000 -0.012 0.000 1.031 43 A HN 0.319 nan 8.150 nan 0.000 0.494 44 D N 0.628 121.025 120.400 -0.005 0.000 3.106 44 D HA 0.312 4.952 4.640 0.000 0.000 0.216 44 D C -0.401 175.987 176.300 0.145 0.000 1.540 44 D CA 1.086 55.148 54.000 0.104 0.000 1.389 44 D CB 0.423 41.259 40.800 0.060 0.000 1.080 44 D HN 0.600 nan 8.370 nan 0.000 0.270 45 F N 0.281 120.101 119.950 -0.216 0.000 2.650 45 F HA 0.587 5.114 4.527 0.000 0.000 0.310 45 F C -1.888 173.708 175.800 -0.340 0.000 1.112 45 F CA -1.168 56.578 58.000 -0.424 0.000 0.986 45 F CB 0.841 39.170 39.000 -1.118 0.000 1.285 45 F HN -0.121 nan 8.300 nan 0.000 0.440 46 L N 2.315 123.394 121.223 -0.239 0.000 2.330 46 L HA 0.792 5.132 4.340 0.000 0.000 0.271 46 L C -0.455 176.344 176.870 -0.118 0.000 1.013 46 L CA -0.874 53.821 54.840 -0.242 0.000 0.816 46 L CB 2.584 44.537 42.059 -0.177 0.000 1.287 46 L HN 0.817 nan 8.230 nan 0.000 0.435 47 T N 1.395 115.876 114.554 -0.122 0.000 2.863 47 T HA 0.487 4.837 4.350 0.000 0.000 0.285 47 T C -0.859 173.791 174.700 -0.083 0.000 1.009 47 T CA -0.729 61.341 62.100 -0.049 0.000 0.989 47 T CB 2.083 70.943 68.868 -0.013 0.000 1.004 47 T HN 0.435 nan 8.240 nan 0.000 0.455 48 K N 1.934 122.302 120.400 -0.053 0.000 2.525 48 K HA 0.450 4.771 4.320 0.000 0.000 0.254 48 K C -1.398 175.182 176.600 -0.034 0.000 0.934 48 K CA -0.621 55.610 56.287 -0.093 0.000 0.802 48 K CB 1.940 34.320 32.500 -0.199 0.000 1.295 48 K HN 0.393 nan 8.250 nan 0.000 0.433 49 E N 2.210 122.383 120.200 -0.046 0.000 2.229 49 E HA 0.285 4.636 4.350 0.000 0.000 0.283 49 E C -1.034 175.561 176.600 -0.008 0.000 1.030 49 E CA -0.371 56.019 56.400 -0.016 0.000 0.836 49 E CB 1.317 31.003 29.700 -0.023 0.000 1.068 49 E HN 0.399 nan 8.360 nan 0.000 0.401 50 V N 0.608 120.537 119.914 0.025 0.000 3.159 50 V HA 0.593 4.713 4.120 0.000 0.000 0.308 50 V C -0.738 175.379 176.094 0.038 0.000 1.190 50 V CA -1.118 61.206 62.300 0.041 0.000 1.037 50 V CB 2.213 34.095 31.823 0.098 0.000 1.060 50 V HN 0.468 nan 8.190 nan 0.000 0.437 51 M N 2.659 122.281 119.600 0.036 0.000 2.101 51 M HA 0.550 5.030 4.480 0.000 0.000 0.340 51 M C -0.927 175.393 176.300 0.034 0.000 1.057 51 M CA -0.408 54.909 55.300 0.029 0.000 0.984 51 M CB 1.253 33.866 32.600 0.021 0.000 1.560 51 M HN 0.626 nan 8.290 nan 0.000 0.435 52 V N 4.464 124.396 119.914 0.029 0.000 2.293 52 V HA 0.228 4.348 4.120 0.000 0.000 0.275 52 V C -0.318 175.788 176.094 0.020 0.000 1.021 52 V CA -0.652 61.664 62.300 0.026 0.000 0.815 52 V CB 0.903 32.740 31.823 0.024 0.000 1.025 52 V HN 0.878 nan 8.190 nan 0.000 0.448 53 D N 4.094 124.506 120.400 0.020 0.000 2.697 53 D HA -0.199 4.441 4.640 0.000 0.000 0.235 53 D C 0.759 177.067 176.300 0.014 0.000 1.167 53 D CA 1.335 55.345 54.000 0.017 0.000 0.656 53 D CB -0.724 40.085 40.800 0.015 0.000 1.025 53 D HN 0.904 nan 8.370 nan 0.000 0.419 54 D N -2.128 118.281 120.400 0.015 0.000 2.495 54 D HA -0.250 4.390 4.640 0.000 0.000 0.175 54 D C 0.619 176.926 176.300 0.012 0.000 1.040 54 D CA 1.511 55.519 54.000 0.012 0.000 1.049 54 D CB -0.578 40.228 40.800 0.010 0.000 1.105 54 D HN 0.557 nan 8.370 nan 0.000 0.457 55 R N 0.889 121.397 120.500 0.013 0.000 2.308 55 R HA 0.418 4.758 4.340 0.000 0.000 0.305 55 R C -0.181 176.129 176.300 0.016 0.000 1.053 55 R CA -0.483 55.625 56.100 0.013 0.000 0.957 55 R CB 0.633 30.941 30.300 0.013 0.000 1.022 55 R HN 0.083 nan 8.270 nan 0.000 0.461 56 L N 6.525 127.757 121.223 0.015 0.000 2.290 56 L HA 0.324 4.664 4.340 0.000 0.000 0.284 56 L C -0.679 176.202 176.870 0.020 0.000 1.078 56 L CA -0.188 54.661 54.840 0.016 0.000 0.815 56 L CB 1.252 43.317 42.059 0.011 0.000 1.162 56 L HN 0.517 nan 8.230 nan 0.000 0.435 57 V N 1.024 120.953 119.914 0.026 0.000 3.141 57 V HA 0.748 4.868 4.120 0.000 0.000 0.312 57 V C -0.384 175.732 176.094 0.036 0.000 1.157 57 V CA -0.497 61.822 62.300 0.032 0.000 1.041 57 V CB 2.083 33.928 31.823 0.037 0.000 1.071 57 V HN 0.700 nan 8.190 nan 0.000 0.441 58 T N 3.081 117.661 114.554 0.042 0.000 2.812 58 T HA 0.612 4.962 4.350 0.000 0.000 0.282 58 T C -0.600 174.140 174.700 0.066 0.000 0.990 58 T CA -0.123 62.004 62.100 0.045 0.000 0.960 58 T CB 1.246 70.139 68.868 0.040 0.000 0.948 58 T HN 0.861 nan 8.240 nan 0.000 0.438 59 M N 2.975 122.622 119.600 0.078 0.000 2.268 59 M HA 0.405 4.885 4.480 0.000 0.000 0.344 59 M C -0.602 175.757 176.300 0.097 0.000 1.106 59 M CA -0.538 54.828 55.300 0.110 0.000 1.010 59 M CB 1.571 34.269 32.600 0.164 0.000 1.649 59 M HN 0.498 nan 8.290 nan 0.000 0.443 60 Q N 4.809 124.678 119.800 0.114 0.000 2.413 60 Q HA 0.401 4.742 4.340 0.000 0.000 0.258 60 Q C -1.373 174.662 176.000 0.057 0.000 1.037 60 Q CA -0.646 55.195 55.803 0.064 0.000 0.764 60 Q CB 0.912 29.707 28.738 0.096 0.000 1.217 60 Q HN 0.590 nan 8.270 nan 0.000 0.490 61 I N 3.323 123.905 120.570 0.020 0.000 2.325 61 I HA 0.197 4.367 4.170 0.000 0.000 0.291 61 I C -0.514 175.600 176.117 -0.006 0.000 1.019 61 I CA -0.335 61.023 61.300 0.096 0.000 1.302 61 I CB -0.035 38.044 38.000 0.132 0.000 1.401 61 I HN 0.570 nan 8.210 nan 0.000 0.485 62 W N 4.869 126.254 121.300 0.142 0.000 2.349 62 W HA 0.349 5.010 4.660 0.000 0.000 0.309 62 W C 0.383 177.075 176.519 0.288 0.000 1.083 62 W CA -0.363 57.092 57.345 0.183 0.000 1.224 62 W CB 0.836 30.266 29.460 -0.050 0.000 1.256 62 W HN 0.461 nan 8.180 nan 0.000 0.461 63 D N 0.558 121.232 120.400 0.456 0.000 2.283 63 D HA 0.133 4.773 4.640 0.000 0.000 0.248 63 D C 1.462 177.976 176.300 0.355 0.000 1.072 63 D CA -0.066 54.130 54.000 0.326 0.000 0.929 63 D CB 1.402 42.306 40.800 0.174 0.000 1.182 63 D HN 0.401 nan 8.370 nan 0.000 0.433 64 T N 0.831 115.445 114.554 0.101 0.000 3.118 64 T HA 0.147 4.497 4.350 0.000 0.000 0.260 64 T C 1.380 175.995 174.700 -0.142 0.000 1.139 64 T CA 0.327 62.279 62.100 -0.246 0.000 1.085 64 T CB -0.392 68.308 68.868 -0.280 0.000 0.934 64 T HN 0.747 nan 8.240 nan 0.000 0.518 65 A N 0.583 123.404 122.820 0.002 0.000 2.774 65 A HA 0.030 4.350 4.320 0.000 0.000 0.290 65 A C 1.916 179.493 177.584 -0.012 0.000 1.484 65 A CA 1.229 53.278 52.037 0.020 0.000 0.863 65 A CB -2.348 16.685 19.000 0.056 0.000 0.989 65 A HN 2.128 nan 8.150 nan 0.000 0.554 66 G N -2.283 106.494 108.800 -0.039 0.000 2.189 66 G HA2 -0.405 3.555 3.960 0.000 0.000 0.267 66 G HA3 -0.405 3.555 3.960 0.000 0.000 0.267 66 G C 0.582 175.462 174.900 -0.033 0.000 0.975 66 G CA 1.153 46.231 45.100 -0.038 0.000 0.644 66 G HN 1.168 nan 8.290 nan 0.000 0.537 67 Q N 0.007 119.773 119.800 -0.057 0.000 2.541 67 Q HA -0.029 4.311 4.340 0.000 0.000 0.215 67 Q C 2.238 178.248 176.000 0.016 0.000 0.977 67 Q CA 1.176 56.969 55.803 -0.016 0.000 0.934 67 Q CB -0.028 28.673 28.738 -0.063 0.000 0.988 67 Q HN 0.860 nan 8.270 nan 0.000 0.521 68 E N 0.660 120.847 120.200 -0.021 0.000 2.447 68 E HA -0.115 4.235 4.350 0.000 0.000 0.195 68 E C 1.552 178.169 176.600 0.027 0.000 1.028 68 E CA 0.126 56.571 56.400 0.074 0.000 0.876 68 E CB -0.070 29.616 29.700 -0.023 0.000 0.885 68 E HN 0.230 nan 8.360 nan 0.000 0.500 69 R N 0.121 120.554 120.500 -0.111 0.000 2.133 69 R HA -0.115 4.225 4.340 0.000 0.000 0.247 69 R C 0.442 176.304 176.300 -0.731 0.000 1.151 69 R CA 1.718 57.574 56.100 -0.407 0.000 0.971 69 R CB -0.152 29.882 30.300 -0.444 0.000 0.866 69 R HN 0.161 nan 8.270 nan 0.000 0.447 70 F N 0.727 120.727 119.950 0.083 0.000 2.881 70 F HA 0.266 4.793 4.527 0.000 0.000 0.343 70 F C -0.341 175.511 175.800 0.086 0.000 1.233 70 F CA -0.661 57.382 58.000 0.073 0.000 1.262 70 F CB 0.633 39.661 39.000 0.047 0.000 0.980 70 F HN -0.021 nan 8.300 nan 0.000 0.506 71 Q N 0.012 119.932 119.800 0.200 0.000 2.431 71 Q HA -0.212 4.128 4.340 0.000 0.000 0.344 71 Q C 0.062 176.179 176.000 0.196 0.000 1.384 71 Q CA 0.728 56.666 55.803 0.225 0.000 0.984 71 Q CB -1.857 26.941 28.738 0.100 0.000 1.204 71 Q HN 0.347 nan 8.270 nan 0.000 0.392 72 S N 0.470 116.288 115.700 0.196 0.000 2.592 72 S HA 0.312 4.782 4.470 0.000 0.000 0.243 72 S C 0.094 174.770 174.600 0.126 0.000 1.160 72 S CA -0.463 57.828 58.200 0.152 0.000 1.145 72 S CB 0.424 63.710 63.200 0.144 0.000 0.909 72 S HN 0.310 nan 8.310 nan 0.000 0.487 73 L N 2.207 123.533 121.223 0.172 0.000 2.331 73 L HA 0.514 4.854 4.340 0.000 0.000 0.278 73 L C 1.038 178.061 176.870 0.256 0.000 1.106 73 L CA -0.439 54.478 54.840 0.130 0.000 0.824 73 L CB 0.897 43.046 42.059 0.151 0.000 1.142 73 L HN 0.385 nan 8.230 nan 0.000 0.443 74 G N 1.378 110.303 108.800 0.209 0.000 2.522 74 G HA2 0.319 4.279 3.960 0.000 0.000 0.304 74 G HA3 0.319 4.279 3.960 0.000 0.000 0.304 74 G C 0.763 175.870 174.900 0.346 0.000 1.210 74 G CA -0.515 44.719 45.100 0.225 0.000 0.960 74 G HN 0.439 nan 8.290 nan 0.000 0.497 75 V N 0.899 120.945 119.914 0.220 0.000 2.392 75 V HA -0.148 3.972 4.120 0.000 0.000 0.249 75 V C 3.041 179.252 176.094 0.195 0.000 1.059 75 V CA 3.042 65.462 62.300 0.200 0.000 1.051 75 V CB -0.795 31.056 31.823 0.046 0.000 0.658 75 V HN 0.871 nan 8.190 nan 0.000 0.455 76 A N -0.516 122.375 122.820 0.118 0.000 1.927 76 A HA -0.309 4.011 4.320 0.000 0.000 0.220 76 A C 2.121 179.700 177.584 -0.009 0.000 1.185 76 A CA 2.406 54.463 52.037 0.033 0.000 0.639 76 A CB -1.033 17.980 19.000 0.021 0.000 0.820 76 A HN 0.690 nan 8.150 nan 0.000 0.451 77 F N -0.689 119.201 119.950 -0.100 0.000 2.202 77 F HA -0.194 4.333 4.527 0.000 0.000 0.301 77 F C 1.820 177.416 175.800 -0.340 0.000 1.082 77 F CA 1.646 59.485 58.000 -0.269 0.000 1.313 77 F CB -0.266 38.564 39.000 -0.283 0.000 1.024 77 F HN 0.352 nan 8.300 nan 0.000 0.495 78 Y N -0.702 119.534 120.300 -0.108 0.000 2.517 78 Y HA 0.176 4.726 4.550 0.000 0.000 0.281 78 Y C 1.022 176.774 175.900 -0.246 0.000 1.125 78 Y CA -0.227 57.761 58.100 -0.187 0.000 1.283 78 Y CB -0.592 37.762 38.460 -0.176 0.000 1.042 78 Y HN -0.349 nan 8.280 nan 0.000 0.547 79 R N 1.095 121.542 120.500 -0.088 0.000 2.481 79 R HA 0.077 4.417 4.340 0.000 0.000 0.291 79 R C 1.255 177.476 176.300 -0.133 0.000 0.934 79 R CA 0.844 56.873 56.100 -0.119 0.000 1.116 79 R CB -0.689 29.532 30.300 -0.132 0.000 0.895 79 R HN 0.539 nan 8.270 nan 0.000 0.410 80 G N 2.038 110.793 108.800 -0.075 0.000 2.321 80 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 80 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 80 G C 0.246 175.168 174.900 0.037 0.000 1.018 80 G CA 0.273 45.361 45.100 -0.020 0.000 0.855 80 G HN 0.888 nan 8.290 nan 0.000 0.507 81 A N -0.455 122.420 122.820 0.092 0.000 2.488 81 A HA 0.505 4.825 4.320 0.000 0.000 0.249 81 A C 1.220 179.024 177.584 0.366 0.000 1.083 81 A CA 0.653 52.821 52.037 0.218 0.000 0.768 81 A CB 0.378 19.611 19.000 0.388 0.000 1.017 81 A HN 0.283 nan 8.150 nan 0.000 0.496 82 D N 0.194 120.732 120.400 0.231 0.000 2.301 82 D HA 0.085 4.725 4.640 0.000 0.000 0.206 82 D C 0.189 176.463 176.300 -0.042 0.000 0.979 82 D CA 0.942 55.019 54.000 0.129 0.000 0.874 82 D CB 0.370 41.198 40.800 0.048 0.000 0.968 82 D HN 0.496 nan 8.370 nan 0.000 0.510 83 C N 0.208 119.527 119.300 0.033 0.000 2.880 83 C HA 0.561 5.021 4.460 0.000 0.000 0.320 83 C C -1.269 173.700 174.990 -0.036 0.000 1.176 83 C CA -0.977 57.941 59.018 -0.166 0.000 1.390 83 C CB 0.952 28.587 27.740 -0.175 0.000 1.846 83 C HN 0.352 nan 8.230 nan 0.000 0.478 84 C N 6.294 125.505 119.300 -0.149 0.000 2.316 84 C HA 0.732 5.192 4.460 0.000 0.000 0.324 84 C C -0.403 174.616 174.990 0.048 0.000 1.226 84 C CA -0.241 58.686 59.018 -0.152 0.000 1.450 84 C CB -0.412 26.919 27.740 -0.681 0.000 2.123 84 C HN 0.790 nan 8.230 nan 0.000 0.454 85 V N 7.923 127.869 119.914 0.052 0.000 2.455 85 V HA 0.281 4.401 4.120 0.000 0.000 0.273 85 V C 0.205 176.378 176.094 0.132 0.000 1.045 85 V CA 0.081 62.417 62.300 0.060 0.000 0.976 85 V CB 0.982 32.777 31.823 -0.046 0.000 0.993 85 V HN 0.737 nan 8.190 nan 0.000 0.475 86 L N 6.218 127.560 121.223 0.197 0.000 2.280 86 L HA 0.565 4.905 4.340 0.000 0.000 0.287 86 L C -0.464 176.523 176.870 0.195 0.000 1.023 86 L CA -0.434 54.527 54.840 0.201 0.000 0.819 86 L CB 1.564 43.785 42.059 0.269 0.000 1.212 86 L HN 0.379 nan 8.230 nan 0.000 0.420 87 V N 3.833 123.821 119.914 0.123 0.000 2.581 87 V HA 0.580 4.700 4.120 0.000 0.000 0.303 87 V C -0.347 175.869 176.094 0.202 0.000 1.041 87 V CA -0.603 61.766 62.300 0.116 0.000 0.907 87 V CB 1.717 33.559 31.823 0.032 0.000 0.994 87 V HN 0.582 nan 8.190 nan 0.000 0.442 88 F N 0.559 120.566 119.950 0.095 0.000 2.664 88 F HA 0.769 5.296 4.527 0.000 0.000 0.317 88 F C -0.975 174.895 175.800 0.116 0.000 1.108 88 F CA -1.187 56.875 58.000 0.104 0.000 0.957 88 F CB 1.652 40.736 39.000 0.140 0.000 1.365 88 F HN 0.417 nan 8.300 nan 0.000 0.475 89 D N 1.584 122.132 120.400 0.247 0.000 2.329 89 D HA 0.237 4.877 4.640 0.000 0.000 0.232 89 D C 1.105 177.541 176.300 0.226 0.000 1.088 89 D CA -0.432 53.635 54.000 0.110 0.000 0.835 89 D CB 1.981 42.853 40.800 0.121 0.000 1.078 89 D HN 0.669 nan 8.370 nan 0.000 0.495 90 V N 2.152 122.108 119.914 0.071 0.000 2.867 90 V HA -0.129 3.991 4.120 0.000 0.000 0.260 90 V C 1.567 177.743 176.094 0.137 0.000 1.099 90 V CA 2.091 64.499 62.300 0.180 0.000 1.122 90 V CB -1.418 30.452 31.823 0.078 0.000 0.708 90 V HN 0.689 nan 8.190 nan 0.000 0.490 91 T N -2.626 111.988 114.554 0.100 0.000 3.086 91 T HA 0.573 4.923 4.350 0.000 0.000 0.250 91 T C 0.709 175.458 174.700 0.082 0.000 1.074 91 T CA 0.494 62.637 62.100 0.073 0.000 0.988 91 T CB 0.120 69.018 68.868 0.050 0.000 0.988 91 T HN 1.022 nan 8.240 nan 0.000 0.530 92 A N 3.024 125.917 122.820 0.122 0.000 2.709 92 A HA 0.625 4.945 4.320 0.000 0.000 0.332 92 A C -1.423 176.245 177.584 0.139 0.000 1.241 92 A CA -1.630 50.474 52.037 0.113 0.000 0.782 92 A CB 1.115 20.182 19.000 0.112 0.000 1.109 92 A HN 0.124 nan 8.150 nan 0.000 0.472 93 P HA -0.240 nan 4.420 nan 0.000 0.218 93 P C 0.988 178.341 177.300 0.089 0.000 1.146 93 P CA 1.162 64.304 63.100 0.069 0.000 0.813 93 P CB 0.181 31.892 31.700 0.017 0.000 0.778 94 N N 0.145 118.892 118.700 0.077 0.000 2.270 94 N HA -0.089 4.651 4.740 0.000 0.000 0.181 94 N C 1.608 177.162 175.510 0.073 0.000 1.016 94 N CA 1.897 54.983 53.050 0.059 0.000 0.870 94 N CB -0.228 38.288 38.487 0.049 0.000 0.979 94 N HN 0.190 nan 8.380 nan 0.000 0.431 95 T N -2.414 112.216 114.554 0.127 0.000 3.072 95 T HA -0.075 4.275 4.350 0.000 0.000 0.266 95 T C 1.580 176.355 174.700 0.124 0.000 1.127 95 T CA 0.312 62.511 62.100 0.166 0.000 1.107 95 T CB -0.520 68.484 68.868 0.225 0.000 0.910 95 T HN 0.228 nan 8.240 nan 0.000 0.513 96 F N 1.612 121.470 119.950 -0.153 0.000 2.387 96 F HA 0.385 4.912 4.527 0.000 0.000 0.294 96 F C 2.104 177.596 175.800 -0.512 0.000 1.093 96 F CA 0.314 57.967 58.000 -0.579 0.000 1.420 96 F CB 0.113 38.620 39.000 -0.821 0.000 1.086 96 F HN -0.030 nan 8.300 nan 0.000 0.531 97 K N -0.234 120.027 120.400 -0.231 0.000 2.362 97 K HA -0.073 4.247 4.320 0.000 0.000 0.200 97 K C 1.591 178.016 176.600 -0.293 0.000 1.046 97 K CA 1.558 57.684 56.287 -0.268 0.000 0.952 97 K CB -0.329 32.124 32.500 -0.078 0.000 0.753 97 K HN 0.387 nan 8.250 nan 0.000 0.466 98 T N -1.236 113.191 114.554 -0.212 0.000 3.107 98 T HA 0.072 4.422 4.350 0.000 0.000 0.249 98 T C 1.569 176.207 174.700 -0.103 0.000 1.096 98 T CA -0.100 61.920 62.100 -0.134 0.000 1.012 98 T CB 0.026 68.898 68.868 0.007 0.000 0.977 98 T HN -0.094 nan 8.240 nan 0.000 0.527 99 L N 2.302 123.334 121.223 -0.319 0.000 2.042 99 L HA -0.077 4.263 4.340 0.000 0.000 0.210 99 L C 2.284 179.098 176.870 -0.095 0.000 1.076 99 L CA 1.592 56.229 54.840 -0.338 0.000 0.749 99 L CB -0.815 40.532 42.059 -1.187 0.000 0.893 99 L HN 0.308 nan 8.230 nan 0.000 0.432 100 D N -1.351 118.982 120.400 -0.112 0.000 2.097 100 D HA -0.141 4.499 4.640 0.000 0.000 0.195 100 D C 2.124 178.434 176.300 0.016 0.000 0.989 100 D CA 1.601 55.668 54.000 0.112 0.000 0.827 100 D CB 0.243 41.103 40.800 0.100 0.000 0.966 100 D HN 0.281 nan 8.370 nan 0.000 0.456 101 S N -0.000 115.640 115.700 -0.099 0.000 2.383 101 S HA -0.177 4.293 4.470 0.000 0.000 0.229 101 S C 1.698 176.176 174.600 -0.204 0.000 1.030 101 S CA 0.860 58.939 58.200 -0.202 0.000 1.002 101 S CB -0.430 62.562 63.200 -0.347 0.000 0.829 101 S HN 0.428 nan 8.310 nan 0.000 0.467 102 W N 1.490 122.816 121.300 0.042 0.000 2.467 102 W HA 0.088 4.749 4.660 0.000 0.000 0.275 102 W C 2.674 179.295 176.519 0.170 0.000 1.239 102 W CA 0.329 57.747 57.345 0.121 0.000 1.266 102 W CB -0.048 29.483 29.460 0.118 0.000 1.112 102 W HN 0.190 nan 8.180 nan 0.000 0.576 103 R N 0.641 121.306 120.500 0.274 0.000 2.062 103 R HA -0.132 4.208 4.340 0.000 0.000 0.229 103 R C 1.613 178.023 176.300 0.183 0.000 1.128 103 R CA 1.976 58.142 56.100 0.111 0.000 0.960 103 R CB -0.447 29.769 30.300 -0.140 0.000 0.855 103 R HN -0.018 nan 8.270 nan 0.000 0.432 104 D N 0.465 120.923 120.400 0.098 0.000 2.104 104 D HA -0.196 4.444 4.640 0.000 0.000 0.194 104 D C 1.728 178.061 176.300 0.054 0.000 0.994 104 D CA 1.383 55.416 54.000 0.055 0.000 0.830 104 D CB -0.233 40.563 40.800 -0.007 0.000 0.959 104 D HN 0.283 nan 8.370 nan 0.000 0.452 105 E N 0.069 120.306 120.200 0.063 0.000 2.058 105 E HA -0.186 4.164 4.350 0.000 0.000 0.194 105 E C 1.921 178.490 176.600 -0.053 0.000 0.997 105 E CA 0.770 57.173 56.400 0.006 0.000 0.801 105 E CB -0.582 29.168 29.700 0.083 0.000 0.746 105 E HN 0.277 nan 8.360 nan 0.000 0.450 106 F N 0.638 120.643 119.950 0.092 0.000 2.091 106 F HA -0.189 4.338 4.527 0.000 0.000 0.299 106 F C 1.826 177.577 175.800 -0.081 0.000 1.103 106 F CA 1.719 59.769 58.000 0.083 0.000 1.228 106 F CB -0.228 39.034 39.000 0.437 0.000 0.984 106 F HN 0.060 nan 8.300 nan 0.000 0.477 107 L N -0.370 120.883 121.223 0.051 0.000 2.093 107 L HA -0.232 4.108 4.340 0.000 0.000 0.208 107 L C 2.431 179.168 176.870 -0.222 0.000 1.085 107 L CA 0.470 55.260 54.840 -0.084 0.000 0.755 107 L CB -0.722 41.400 42.059 0.105 0.000 0.904 107 L HN 0.180 nan 8.230 nan 0.000 0.435 108 I N -0.157 120.294 120.570 -0.198 0.000 2.142 108 I HA -0.240 3.931 4.170 0.000 0.000 0.240 108 I C 2.656 178.597 176.117 -0.294 0.000 1.078 108 I CA 1.559 62.737 61.300 -0.204 0.000 1.343 108 I CB -1.170 36.730 38.000 -0.166 0.000 1.046 108 I HN 0.394 nan 8.210 nan 0.000 0.405 109 Q N 0.211 119.730 119.800 -0.468 0.000 2.187 109 Q HA 0.067 4.408 4.340 0.000 0.000 0.199 109 Q C 2.241 177.955 176.000 -0.477 0.000 0.957 109 Q CA 1.458 56.949 55.803 -0.520 0.000 0.857 109 Q CB -0.184 27.994 28.738 -0.932 0.000 0.929 109 Q HN 0.524 nan 8.270 nan 0.000 0.453 110 A N 0.811 123.214 122.820 -0.694 0.000 2.081 110 A HA 0.054 4.374 4.320 0.000 0.000 0.214 110 A C 0.904 178.233 177.584 -0.425 0.000 1.158 110 A CA 0.582 52.236 52.037 -0.638 0.000 0.724 110 A CB 0.091 18.334 19.000 -1.261 0.000 0.826 110 A HN 0.254 nan 8.150 nan 0.000 0.463 111 S N 0.322 115.802 115.700 -0.367 0.000 3.524 111 S HA -0.102 4.368 4.470 0.000 0.000 0.377 111 S C -1.989 172.515 174.600 -0.160 0.000 0.949 111 S CA 0.542 58.618 58.200 -0.207 0.000 1.264 111 S CB -1.981 61.130 63.200 -0.148 0.000 0.918 111 S HN 0.744 nan 8.310 nan 0.000 0.517 112 P HA 0.469 nan 4.420 nan 0.000 0.276 112 P C 0.303 177.634 177.300 0.051 0.000 1.244 112 P CA -0.397 62.680 63.100 -0.039 0.000 0.801 112 P CB 0.545 32.210 31.700 -0.059 0.000 1.006 113 R N 1.113 121.669 120.500 0.093 0.000 2.449 113 R HA 0.093 4.433 4.340 0.000 0.000 0.296 113 R C 0.574 176.939 176.300 0.109 0.000 1.047 113 R CA 0.427 56.573 56.100 0.076 0.000 1.018 113 R CB -1.568 28.771 30.300 0.065 0.000 0.962 113 R HN 0.742 nan 8.270 nan 0.000 0.428 114 D N 2.501 122.949 120.400 0.080 0.000 2.746 114 D HA -0.112 4.528 4.640 0.000 0.000 0.241 114 D C -0.962 175.423 176.300 0.141 0.000 1.140 114 D CA 1.090 55.142 54.000 0.087 0.000 0.707 114 D CB -0.127 40.715 40.800 0.070 0.000 1.034 114 D HN 0.528 nan 8.370 nan 0.000 0.423 115 P HA -0.167 nan 4.420 nan 0.000 0.219 115 P C 1.108 178.546 177.300 0.229 0.000 1.146 115 P CA 1.009 64.230 63.100 0.202 0.000 0.808 115 P CB 0.174 31.943 31.700 0.116 0.000 0.779 116 E N -0.560 119.727 120.200 0.144 0.000 2.409 116 E HA -0.048 4.302 4.350 0.000 0.000 0.198 116 E C 0.754 177.425 176.600 0.119 0.000 1.024 116 E CA 0.391 56.860 56.400 0.116 0.000 0.861 116 E CB -0.225 29.509 29.700 0.058 0.000 0.788 116 E HN 0.330 nan 8.360 nan 0.000 0.521 117 N N -0.105 118.678 118.700 0.138 0.000 2.241 117 N HA 0.037 4.777 4.740 0.000 0.000 0.238 117 N C -0.630 174.936 175.510 0.094 0.000 1.244 117 N CA -0.190 52.916 53.050 0.094 0.000 0.880 117 N CB 0.355 38.868 38.487 0.043 0.000 1.179 117 N HN 0.018 nan 8.380 nan 0.000 0.513 118 F N 3.409 123.388 119.950 0.048 0.000 2.572 118 F HA 0.175 4.702 4.527 0.000 0.000 0.370 118 F C -1.772 173.931 175.800 -0.162 0.000 1.103 118 F CA -1.500 56.462 58.000 -0.065 0.000 1.286 118 F CB 0.695 39.644 39.000 -0.085 0.000 1.105 118 F HN -0.084 nan 8.300 nan 0.000 0.583 119 P HA 0.045 nan 4.420 nan 0.000 0.266 119 P C -1.199 175.757 177.300 -0.573 0.000 1.419 119 P CA 0.654 63.351 63.100 -0.673 0.000 1.112 119 P CB -0.440 30.848 31.700 -0.686 0.000 1.438 120 F N 2.124 122.029 119.950 -0.074 0.000 2.436 120 F HA 0.402 4.929 4.527 0.000 0.000 0.340 120 F C 0.412 176.237 175.800 0.042 0.000 1.113 120 F CA -0.837 57.178 58.000 0.024 0.000 1.022 120 F CB 1.523 40.581 39.000 0.098 0.000 1.128 120 F HN -0.066 nan 8.300 nan 0.000 0.466 121 V N 4.507 124.570 119.914 0.248 0.000 2.540 121 V HA 0.446 4.566 4.120 0.000 0.000 0.302 121 V C -0.633 175.623 176.094 0.271 0.000 1.035 121 V CA -0.866 61.565 62.300 0.219 0.000 0.873 121 V CB 1.935 33.800 31.823 0.070 0.000 0.992 121 V HN 0.437 nan 8.190 nan 0.000 0.428 122 V N 6.333 126.471 119.914 0.373 0.000 2.398 122 V HA 0.487 4.607 4.120 0.000 0.000 0.286 122 V C -0.252 176.084 176.094 0.404 0.000 1.026 122 V CA -0.453 62.117 62.300 0.451 0.000 0.868 122 V CB 1.556 33.767 31.823 0.645 0.000 0.982 122 V HN 0.622 nan 8.190 nan 0.000 0.443 123 L N 4.593 125.959 121.223 0.238 0.000 2.298 123 L HA 0.606 4.946 4.340 0.000 0.000 0.284 123 L C 0.792 177.569 176.870 -0.155 0.000 1.013 123 L CA -0.456 54.407 54.840 0.039 0.000 0.824 123 L CB 1.609 43.643 42.059 -0.042 0.000 1.221 123 L HN 0.754 nan 8.230 nan 0.000 0.418 124 G N 1.837 110.461 108.800 -0.294 0.000 2.448 124 G HA2 0.180 4.140 3.960 0.000 0.000 0.309 124 G HA3 0.180 4.140 3.960 0.000 0.000 0.309 124 G C -0.328 174.310 174.900 -0.436 0.000 1.027 124 G CA -0.220 44.408 45.100 -0.788 0.000 1.104 124 G HN 0.566 nan 8.290 nan 0.000 0.428 125 N N 1.206 119.668 118.700 -0.397 0.000 2.458 125 N HA 0.315 5.055 4.740 0.000 0.000 0.271 125 N C 0.581 176.019 175.510 -0.119 0.000 1.210 125 N CA -0.552 52.388 53.050 -0.182 0.000 0.978 125 N CB 0.568 38.993 38.487 -0.103 0.000 1.206 125 N HN 0.496 nan 8.380 nan 0.000 0.536 126 K N 0.314 120.670 120.400 -0.073 0.000 3.218 126 K HA -0.138 4.183 4.320 0.000 0.000 0.276 126 K C 0.852 177.424 176.600 -0.047 0.000 1.173 126 K CA 0.763 57.020 56.287 -0.049 0.000 0.812 126 K CB -2.049 30.442 32.500 -0.015 0.000 1.275 126 K HN 0.641 nan 8.250 nan 0.000 0.504 127 I N -1.488 119.047 120.570 -0.058 0.000 2.756 127 I HA -0.188 3.983 4.170 0.000 0.000 0.262 127 I C 1.867 177.962 176.117 -0.036 0.000 1.225 127 I CA 1.587 62.863 61.300 -0.040 0.000 1.472 127 I CB -0.345 37.630 38.000 -0.041 0.000 1.094 127 I HN 0.198 nan 8.210 nan 0.000 0.454 128 D N 1.396 121.765 120.400 -0.051 0.000 2.310 128 D HA -0.113 4.528 4.640 0.000 0.000 0.212 128 D C 0.975 177.254 176.300 -0.034 0.000 0.965 128 D CA 0.404 54.373 54.000 -0.052 0.000 0.879 128 D CB -0.089 40.661 40.800 -0.082 0.000 0.921 128 D HN 0.284 nan 8.370 nan 0.000 0.510 129 L N 1.823 123.031 121.223 -0.025 0.000 2.380 129 L HA 0.085 4.425 4.340 0.000 0.000 0.273 129 L C 1.520 178.388 176.870 -0.003 0.000 1.138 129 L CA 0.095 54.930 54.840 -0.009 0.000 0.832 129 L CB 1.006 43.066 42.059 0.001 0.000 1.124 129 L HN -0.088 nan 8.230 nan 0.000 0.454 130 E N 1.726 121.926 120.200 -0.001 0.000 2.152 130 E HA -0.076 4.274 4.350 0.000 0.000 0.192 130 E C 0.065 176.668 176.600 0.006 0.000 0.983 130 E CA 0.678 57.079 56.400 0.002 0.000 0.818 130 E CB 0.146 29.847 29.700 0.001 0.000 0.758 130 E HN 0.530 nan 8.360 nan 0.000 0.467 131 N N 2.273 120.979 118.700 0.010 0.000 3.091 131 N HA 0.003 4.743 4.740 0.000 0.000 0.301 131 N C -0.190 175.331 175.510 0.017 0.000 1.325 131 N CA 0.068 53.126 53.050 0.013 0.000 1.143 131 N CB -0.022 38.474 38.487 0.014 0.000 1.450 131 N HN 0.152 nan 8.380 nan 0.000 0.542 132 R N 0.657 121.167 120.500 0.017 0.000 2.698 132 R HA -0.034 4.306 4.340 0.000 0.000 0.266 132 R C 0.453 176.765 176.300 0.020 0.000 1.026 132 R CA 0.556 56.671 56.100 0.024 0.000 1.102 132 R CB 0.611 30.925 30.300 0.023 0.000 0.978 132 R HN 0.204 nan 8.270 nan 0.000 0.436 133 Q N 2.007 121.822 119.800 0.026 0.000 2.210 133 Q HA 0.169 4.509 4.340 0.000 0.000 0.252 133 Q C -0.430 175.555 176.000 -0.026 0.000 0.811 133 Q CA 0.192 55.998 55.803 0.005 0.000 0.953 133 Q CB 1.307 30.054 28.738 0.016 0.000 1.136 133 Q HN 0.411 nan 8.270 nan 0.000 0.491 134 V N 1.860 121.766 119.914 -0.013 0.000 2.357 134 V HA 0.576 4.696 4.120 0.000 0.000 0.284 134 V C -0.059 175.995 176.094 -0.067 0.000 1.018 134 V CA -0.936 61.297 62.300 -0.112 0.000 0.841 134 V CB 1.226 32.960 31.823 -0.149 0.000 0.991 134 V HN 0.176 nan 8.190 nan 0.000 0.437 135 A N 3.854 126.604 122.820 -0.117 0.000 2.425 135 A HA 0.385 4.705 4.320 0.000 0.000 0.249 135 A C 1.476 179.039 177.584 -0.035 0.000 1.084 135 A CA 0.238 52.240 52.037 -0.058 0.000 0.781 135 A CB 0.213 19.174 19.000 -0.065 0.000 1.019 135 A HN 0.879 nan 8.150 nan 0.000 0.490 136 T N 1.902 116.482 114.554 0.045 0.000 2.684 136 T HA -0.139 4.211 4.350 0.000 0.000 0.267 136 T C 1.881 176.605 174.700 0.040 0.000 1.036 136 T CA 1.710 63.882 62.100 0.121 0.000 1.148 136 T CB -0.127 68.826 68.868 0.141 0.000 0.863 136 T HN 0.627 nan 8.240 nan 0.000 0.436 137 K N 0.971 121.374 120.400 0.005 0.000 2.057 137 K HA -0.030 4.290 4.320 0.000 0.000 0.207 137 K C 2.411 178.988 176.600 -0.039 0.000 1.049 137 K CA 1.095 57.374 56.287 -0.013 0.000 0.931 137 K CB -0.415 32.076 32.500 -0.016 0.000 0.714 137 K HN 0.318 nan 8.250 nan 0.000 0.440 138 R N 0.576 121.027 120.500 -0.081 0.000 2.083 138 R HA -0.130 4.210 4.340 0.000 0.000 0.237 138 R C 2.138 178.386 176.300 -0.087 0.000 1.137 138 R CA 1.662 57.695 56.100 -0.111 0.000 0.951 138 R CB -0.233 29.924 30.300 -0.238 0.000 0.851 138 R HN 0.164 nan 8.270 nan 0.000 0.434 139 A N 0.523 123.210 122.820 -0.223 0.000 1.969 139 A HA -0.171 4.149 4.320 0.000 0.000 0.218 139 A C 2.027 179.518 177.584 -0.156 0.000 1.169 139 A CA 1.268 53.220 52.037 -0.142 0.000 0.635 139 A CB -0.326 18.500 19.000 -0.289 0.000 0.810 139 A HN 0.513 nan 8.150 nan 0.000 0.445 140 Q N -0.700 118.987 119.800 -0.188 0.000 2.123 140 Q HA -0.035 4.305 4.340 0.000 0.000 0.199 140 Q C 2.433 178.476 176.000 0.072 0.000 0.966 140 Q CA 1.161 56.925 55.803 -0.066 0.000 0.845 140 Q CB -0.349 28.393 28.738 0.007 0.000 0.907 140 Q HN 0.677 nan 8.270 nan 0.000 0.439 141 A N 0.295 123.164 122.820 0.083 0.000 1.902 141 A HA -0.208 4.112 4.320 0.000 0.000 0.217 141 A C 1.725 179.424 177.584 0.192 0.000 1.181 141 A CA 1.281 53.392 52.037 0.124 0.000 0.623 141 A CB -0.982 18.074 19.000 0.093 0.000 0.818 141 A HN 0.649 nan 8.150 nan 0.000 0.443 142 W N -0.030 121.310 121.300 0.066 0.000 2.381 142 W HA -0.189 4.471 4.660 0.000 0.000 0.301 142 W C 2.265 178.794 176.519 0.017 0.000 1.205 142 W CA 1.679 59.054 57.345 0.050 0.000 1.285 142 W CB -0.552 28.962 29.460 0.090 0.000 1.133 142 W HN 0.342 nan 8.180 nan 0.000 0.521 143 C N -0.591 118.826 119.300 0.195 0.000 2.425 143 C HA -0.208 4.252 4.460 0.000 0.000 0.277 143 C C 2.493 177.436 174.990 -0.079 0.000 1.280 143 C CA 1.309 60.343 59.018 0.028 0.000 1.744 143 C CB -1.752 26.105 27.740 0.196 0.000 1.989 143 C HN 0.518 nan 8.230 nan 0.000 0.491 144 Y N 2.544 122.785 120.300 -0.098 0.000 2.163 144 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 144 Y C 2.752 178.559 175.900 -0.154 0.000 1.136 144 Y CA 2.009 60.053 58.100 -0.093 0.000 1.147 144 Y CB -0.522 37.909 38.460 -0.047 0.000 0.987 144 Y HN 0.405 nan 8.280 nan 0.000 0.509 145 S N -0.481 115.130 115.700 -0.148 0.000 2.440 145 S HA -0.131 4.339 4.470 0.000 0.000 0.238 145 S C 1.046 175.411 174.600 -0.390 0.000 1.010 145 S CA 0.918 58.971 58.200 -0.246 0.000 0.972 145 S CB -0.367 62.718 63.200 -0.191 0.000 0.774 145 S HN 0.203 nan 8.310 nan 0.000 0.501 146 K N 2.319 122.407 120.400 -0.520 0.000 2.997 146 K HA 0.260 4.580 4.320 0.000 0.000 0.249 146 K C 0.113 176.523 176.600 -0.317 0.000 1.284 146 K CA 0.037 56.025 56.287 -0.499 0.000 1.245 146 K CB -0.994 31.027 32.500 -0.798 0.000 1.670 146 K HN 0.530 nan 8.250 nan 0.000 0.385 147 N N 2.136 120.658 118.700 -0.296 0.000 2.754 147 N HA -0.261 4.479 4.740 0.000 0.000 0.248 147 N C -0.589 174.783 175.510 -0.228 0.000 1.093 147 N CA 0.911 53.826 53.050 -0.226 0.000 0.699 147 N CB -1.606 36.819 38.487 -0.105 0.000 1.016 147 N HN 0.743 nan 8.380 nan 0.000 0.552 148 N N -0.751 117.735 118.700 -0.357 0.000 2.671 148 N HA -0.221 4.520 4.740 0.000 0.000 0.261 148 N C -0.364 175.114 175.510 -0.054 0.000 1.053 148 N CA 0.845 53.753 53.050 -0.237 0.000 0.732 148 N CB -1.079 37.273 38.487 -0.226 0.000 0.887 148 N HN 0.604 nan 8.380 nan 0.000 0.546 149 I N -1.617 118.937 120.570 -0.027 0.000 2.532 149 I HA 0.515 4.685 4.170 0.000 0.000 0.292 149 I C -2.089 174.103 176.117 0.124 0.000 1.014 149 I CA -2.094 59.248 61.300 0.070 0.000 1.340 149 I CB 0.659 38.729 38.000 0.117 0.000 1.422 149 I HN -0.037 nan 8.210 nan 0.000 0.528 150 P HA 0.052 nan 4.420 nan 0.000 0.268 150 P C -1.445 175.966 177.300 0.186 0.000 1.205 150 P CA 0.397 63.563 63.100 0.109 0.000 0.771 150 P CB 0.138 31.946 31.700 0.180 0.000 0.858 151 Y N 3.950 124.154 120.300 -0.160 0.000 2.338 151 Y HA 0.593 5.143 4.550 0.000 0.000 0.333 151 Y C -1.644 174.058 175.900 -0.330 0.000 0.968 151 Y CA -1.139 56.927 58.100 -0.057 0.000 1.123 151 Y CB 0.739 39.249 38.460 0.082 0.000 1.165 151 Y HN 0.188 nan 8.280 nan 0.000 0.452 152 F N 3.625 123.274 119.950 -0.501 0.000 2.532 152 F HA 0.480 5.007 4.527 0.000 0.000 0.321 152 F C -0.180 175.191 175.800 -0.714 0.000 1.089 152 F CA -0.955 56.736 58.000 -0.514 0.000 0.926 152 F CB 1.870 40.715 39.000 -0.257 0.000 1.168 152 F HN 0.371 nan 8.300 nan 0.000 0.459 153 E N 1.719 121.694 120.200 -0.376 0.000 2.134 153 E HA 0.439 4.789 4.350 0.000 0.000 0.278 153 E C -0.500 176.026 176.600 -0.124 0.000 0.959 153 E CA -0.457 55.774 56.400 -0.281 0.000 0.783 153 E CB 1.862 31.453 29.700 -0.181 0.000 1.095 153 E HN 0.722 nan 8.360 nan 0.000 0.399 154 T N -0.802 113.681 114.554 -0.118 0.000 2.888 154 T HA 0.558 4.908 4.350 0.000 0.000 0.288 154 T C -0.314 174.342 174.700 -0.074 0.000 1.063 154 T CA -0.936 61.120 62.100 -0.074 0.000 1.010 154 T CB 1.869 70.703 68.868 -0.057 0.000 1.214 154 T HN 0.196 nan 8.240 nan 0.000 0.533 155 S N -0.645 115.016 115.700 -0.065 0.000 2.673 155 S HA 0.577 5.047 4.470 0.000 0.000 0.256 155 S C 0.935 175.469 174.600 -0.109 0.000 1.141 155 S CA -0.146 57.997 58.200 -0.095 0.000 1.109 155 S CB 0.422 63.555 63.200 -0.111 0.000 1.101 155 S HN 1.114 nan 8.310 nan 0.000 0.471 156 A N 4.690 127.458 122.820 -0.087 0.000 1.969 156 A HA 0.004 4.324 4.320 0.000 0.000 0.218 156 A C 1.954 179.333 177.584 -0.341 0.000 1.169 156 A CA 1.608 53.621 52.037 -0.040 0.000 0.635 156 A CB -0.392 18.702 19.000 0.158 0.000 0.810 156 A HN 0.787 nan 8.150 nan 0.000 0.445 157 K N -0.264 119.669 120.400 -0.779 0.000 2.002 157 K HA -0.138 4.182 4.320 0.000 0.000 0.209 157 K C 1.072 177.279 176.600 -0.655 0.000 1.048 157 K CA 1.632 57.032 56.287 -1.478 0.000 0.930 157 K CB -0.025 31.837 32.500 -1.064 0.000 0.714 157 K HN 0.305 nan 8.250 nan 0.000 0.438 158 E N -0.319 119.669 120.200 -0.353 0.000 2.463 158 E HA 0.133 4.483 4.350 0.000 0.000 0.193 158 E C -0.218 176.310 176.600 -0.119 0.000 1.041 158 E CA 0.549 56.835 56.400 -0.189 0.000 0.879 158 E CB 0.763 30.383 29.700 -0.134 0.000 0.997 158 E HN 0.405 nan 8.360 nan 0.000 0.478 159 A N 1.496 124.245 122.820 -0.118 0.000 2.416 159 A HA -0.183 4.137 4.320 0.000 0.000 0.293 159 A C -0.012 177.554 177.584 -0.030 0.000 1.452 159 A CA 0.407 52.416 52.037 -0.046 0.000 0.738 159 A CB -1.948 17.039 19.000 -0.021 0.000 1.123 159 A HN 0.169 nan 8.150 nan 0.000 0.389 160 I N 0.718 121.265 120.570 -0.037 0.000 2.355 160 I HA 0.313 4.483 4.170 0.000 0.000 0.288 160 I C 1.270 177.380 176.117 -0.012 0.000 0.999 160 I CA 0.183 61.468 61.300 -0.025 0.000 1.163 160 I CB 0.497 38.474 38.000 -0.037 0.000 1.316 160 I HN 0.705 nan 8.210 nan 0.000 0.454 161 N N 2.843 121.545 118.700 0.004 0.000 2.936 161 N HA -0.163 4.577 4.740 0.000 0.000 0.236 161 N C 1.082 176.578 175.510 -0.023 0.000 0.930 161 N CA 0.485 53.539 53.050 0.007 0.000 0.966 161 N CB -0.160 38.340 38.487 0.021 0.000 1.090 161 N HN 0.414 nan 8.380 nan 0.000 0.592 162 V N 0.538 120.462 119.914 0.017 0.000 2.283 162 V HA -0.192 3.928 4.120 0.000 0.000 0.243 162 V C 2.223 178.384 176.094 0.111 0.000 1.039 162 V CA 2.512 64.860 62.300 0.079 0.000 1.016 162 V CB -0.444 31.458 31.823 0.132 0.000 0.650 162 V HN 0.324 nan 8.190 nan 0.000 0.449 163 E N 1.029 121.300 120.200 0.118 0.000 2.049 163 E HA -0.261 4.089 4.350 0.000 0.000 0.198 163 E C 2.299 178.925 176.600 0.043 0.000 1.007 163 E CA 1.963 58.457 56.400 0.157 0.000 0.809 163 E CB -0.371 29.402 29.700 0.122 0.000 0.749 163 E HN 0.718 nan 8.360 nan 0.000 0.450 164 Q N 0.281 120.065 119.800 -0.027 0.000 2.079 164 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 164 Q C 2.273 178.053 176.000 -0.367 0.000 0.974 164 Q CA 1.567 57.315 55.803 -0.092 0.000 0.840 164 Q CB -0.933 27.802 28.738 -0.006 0.000 0.898 164 Q HN 0.314 nan 8.270 nan 0.000 0.430 165 A N 0.857 123.338 122.820 -0.565 0.000 1.883 165 A HA -0.126 4.194 4.320 0.000 0.000 0.217 165 A C 1.923 178.983 177.584 -0.874 0.000 1.186 165 A CA 1.352 52.674 52.037 -1.191 0.000 0.624 165 A CB -0.944 17.561 19.000 -0.824 0.000 0.822 165 A HN 0.295 nan 8.150 nan 0.000 0.444 166 F N -0.347 119.248 119.950 -0.591 0.000 2.407 166 F HA -0.103 4.424 4.527 0.000 0.000 0.299 166 F C 2.645 178.217 175.800 -0.379 0.000 1.097 166 F CA 1.217 58.838 58.000 -0.632 0.000 1.422 166 F CB 0.033 38.212 39.000 -1.369 0.000 1.067 166 F HN 0.183 nan 8.300 nan 0.000 0.539 167 Q N -0.231 119.490 119.800 -0.132 0.000 2.079 167 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 167 Q C 2.319 178.271 176.000 -0.079 0.000 0.974 167 Q CA 1.826 57.603 55.803 -0.044 0.000 0.840 167 Q CB -0.876 27.856 28.738 -0.010 0.000 0.898 167 Q HN 0.271 nan 8.270 nan 0.000 0.430 168 T N 1.314 115.769 114.554 -0.164 0.000 2.777 168 T HA -0.022 4.328 4.350 0.000 0.000 0.266 168 T C 2.001 176.631 174.700 -0.116 0.000 1.040 168 T CA 0.717 62.767 62.100 -0.083 0.000 1.141 168 T CB -0.162 68.718 68.868 0.021 0.000 0.868 168 T HN 0.185 nan 8.240 nan 0.000 0.444 169 I N 1.306 121.727 120.570 -0.248 0.000 2.194 169 I HA -0.251 3.919 4.170 0.000 0.000 0.246 169 I C 2.841 178.887 176.117 -0.119 0.000 1.093 169 I CA 1.284 62.441 61.300 -0.237 0.000 1.355 169 I CB -0.412 37.311 38.000 -0.463 0.000 1.046 169 I HN 0.206 nan 8.210 nan 0.000 0.413 170 A N 0.486 123.266 122.820 -0.066 0.000 1.877 170 A HA -0.245 4.075 4.320 0.000 0.000 0.216 170 A C 2.430 180.007 177.584 -0.011 0.000 1.186 170 A CA 1.750 53.790 52.037 0.004 0.000 0.620 170 A CB -0.637 18.399 19.000 0.061 0.000 0.822 170 A HN 0.349 nan 8.150 nan 0.000 0.443 171 R N -0.013 120.476 120.500 -0.018 0.000 2.081 171 R HA -0.143 4.197 4.340 0.000 0.000 0.235 171 R C 1.934 178.213 176.300 -0.035 0.000 1.131 171 R CA 1.903 57.995 56.100 -0.013 0.000 0.960 171 R CB -0.444 29.855 30.300 -0.001 0.000 0.856 171 R HN 0.732 nan 8.270 nan 0.000 0.436 172 N N -0.375 118.292 118.700 -0.056 0.000 2.244 172 N HA -0.128 4.612 4.740 0.000 0.000 0.183 172 N C 1.716 177.144 175.510 -0.137 0.000 1.016 172 N CA 0.762 53.755 53.050 -0.096 0.000 0.866 172 N CB -0.055 38.368 38.487 -0.108 0.000 0.980 172 N HN 0.280 nan 8.380 nan 0.000 0.430 173 A N 1.346 124.099 122.820 -0.111 0.000 1.902 173 A HA -0.112 4.208 4.320 0.000 0.000 0.217 173 A C 2.116 179.661 177.584 -0.065 0.000 1.181 173 A CA 0.949 52.926 52.037 -0.100 0.000 0.623 173 A CB -0.627 18.349 19.000 -0.039 0.000 0.818 173 A HN 0.258 nan 8.150 nan 0.000 0.443 174 L N -0.129 121.072 121.223 -0.037 0.000 2.141 174 L HA -0.089 4.251 4.340 0.000 0.000 0.209 174 L C 2.173 179.024 176.870 -0.030 0.000 1.094 174 L CA 2.471 57.300 54.840 -0.019 0.000 0.763 174 L CB -0.484 41.573 42.059 -0.005 0.000 0.908 174 L HN 0.454 nan 8.230 nan 0.000 0.437 175 K N -0.802 119.568 120.400 -0.050 0.000 1.985 175 K HA -0.270 4.050 4.320 0.000 0.000 0.210 175 K C 2.244 178.807 176.600 -0.062 0.000 1.047 175 K CA 1.758 58.014 56.287 -0.052 0.000 0.932 175 K CB -0.206 32.255 32.500 -0.065 0.000 0.716 175 K HN 0.369 nan 8.250 nan 0.000 0.439 176 Q N 1.187 120.923 119.800 -0.107 0.000 2.135 176 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 176 Q C 1.725 177.705 176.000 -0.033 0.000 0.981 176 Q CA 2.160 57.898 55.803 -0.107 0.000 0.856 176 Q CB -0.148 28.446 28.738 -0.241 0.000 0.902 176 Q HN 0.364 nan 8.270 nan 0.000 0.425 177 E N -1.257 118.928 120.200 -0.025 0.000 2.150 177 E HA -0.096 4.254 4.350 0.000 0.000 0.193 177 E C 1.458 178.062 176.600 0.006 0.000 0.985 177 E CA 1.808 58.211 56.400 0.005 0.000 0.814 177 E CB -0.258 29.449 29.700 0.011 0.000 0.752 177 E HN 0.440 nan 8.360 nan 0.000 0.466 178 T N 0.891 115.443 114.554 -0.003 0.000 2.939 178 T HA 0.028 4.378 4.350 0.000 0.000 0.254 178 T C 0.418 175.119 174.700 0.002 0.000 1.041 178 T CA 0.285 62.386 62.100 0.001 0.000 1.142 178 T CB -0.091 68.776 68.868 -0.002 0.000 0.874 178 T HN 0.104 nan 8.240 nan 0.000 0.452 179 E N 0.000 120.198 120.200 -0.003 0.000 2.725 179 E HA 0.000 4.350 4.350 0.000 0.000 0.291 179 E CA 0.000 56.401 56.400 0.001 0.000 0.976 179 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440