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 2qsd_1_B DATA FIRST_RESID 5 DATA SEQUENCE DNKLFLVYVG GTAPGANIEL HDIRFVVGPS XEETYPAIRK GWFGTQKGLH DATA SEQUENCE LDSFVHLHHV DGYRIHLTSE AXXXPEEKRL YFVNFGXXXX XXXXXXYHDF DATA SEQUENCE TVVVADSPQS AKQLARAQFS XXXXXXXXXX XXXXXXXVDD CLCVDLVDNH DATA SEQUENCE YVTLEFDGEQ QPLVPDWKGY QPLPE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.277 176.300 -0.039 0.000 2.045 5 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 5 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 6 N N 1.351 120.022 118.700 -0.048 0.000 2.518 6 N HA 0.283 5.023 4.740 -0.000 0.000 0.266 6 N C -0.211 175.229 175.510 -0.118 0.000 1.196 6 N CA 0.107 53.092 53.050 -0.107 0.000 0.947 6 N CB 1.415 39.777 38.487 -0.209 0.000 1.098 6 N HN 0.084 nan 8.380 nan 0.000 0.450 7 K N 1.260 121.561 120.400 -0.166 0.000 2.318 7 K HA 0.423 4.743 4.320 -0.000 0.000 0.249 7 K C -1.294 175.156 176.600 -0.251 0.000 0.942 7 K CA -0.945 55.171 56.287 -0.285 0.000 0.808 7 K CB 1.960 33.998 32.500 -0.770 0.000 1.189 7 K HN 0.217 nan 8.250 nan 0.000 0.428 8 L N 2.849 123.984 121.223 -0.146 0.000 2.276 8 L HA 0.462 4.801 4.340 -0.000 0.000 0.286 8 L C -1.540 175.255 176.870 -0.125 0.000 1.061 8 L CA 0.146 54.959 54.840 -0.045 0.000 0.807 8 L CB 0.111 42.196 42.059 0.044 0.000 1.177 8 L HN 0.422 nan 8.230 nan 0.000 0.429 9 F N 5.297 125.352 119.950 0.174 0.000 2.482 9 F HA 0.460 4.987 4.527 0.000 0.000 0.331 9 F C -0.196 175.656 175.800 0.086 0.000 1.115 9 F CA -0.613 57.492 58.000 0.174 0.000 0.955 9 F CB 1.708 40.754 39.000 0.078 0.000 1.136 9 F HN 0.328 nan 8.300 nan 0.000 0.452 10 L N 4.887 126.247 121.223 0.228 0.000 2.265 10 L HA 0.693 5.033 4.340 -0.000 0.000 0.288 10 L C -1.273 175.619 176.870 0.037 0.000 1.058 10 L CA -0.462 54.270 54.840 -0.180 0.000 0.809 10 L CB 0.620 42.551 42.059 -0.214 0.000 1.179 10 L HN 0.399 nan 8.230 nan 0.000 0.429 11 V N 5.048 124.910 119.914 -0.087 0.000 2.540 11 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 11 V C -1.012 175.135 176.094 0.088 0.000 1.035 11 V CA -0.657 61.710 62.300 0.111 0.000 0.873 11 V CB 1.536 33.394 31.823 0.059 0.000 0.992 11 V HN 0.560 nan 8.190 nan 0.000 0.428 12 Y N 5.838 126.198 120.300 0.100 0.000 2.353 12 Y HA 0.662 5.212 4.550 -0.000 0.000 0.340 12 Y C -0.140 175.825 175.900 0.109 0.000 0.972 12 Y CA -0.792 57.367 58.100 0.099 0.000 1.157 12 Y CB 1.435 40.028 38.460 0.222 0.000 1.157 12 Y HN 0.547 nan 8.280 nan 0.000 0.495 13 V N 3.118 122.879 119.914 -0.254 0.000 2.960 13 V HA 1.075 5.195 4.120 -0.000 0.000 0.315 13 V C -0.183 175.544 176.094 -0.612 0.000 1.087 13 V CA -0.520 61.536 62.300 -0.406 0.000 0.982 13 V CB 1.594 33.166 31.823 -0.419 0.000 1.039 13 V HN 0.967 nan 8.190 nan 0.000 0.437 14 G N -0.368 107.855 108.800 -0.961 0.000 2.612 14 G HA2 0.919 4.878 3.960 -0.000 0.000 0.298 14 G HA3 0.919 4.878 3.960 -0.000 0.000 0.298 14 G C -0.436 173.622 174.900 -1.405 0.000 1.336 14 G CA -0.266 44.172 45.100 -1.102 0.000 0.953 14 G HN 1.683 nan 8.290 nan 0.000 0.482 15 G N -0.869 107.446 108.800 -0.808 0.000 2.340 15 G HA2 0.693 4.653 3.960 -0.000 0.000 0.299 15 G HA3 0.693 4.653 3.960 -0.000 0.000 0.299 15 G C -0.405 174.509 174.900 0.023 0.000 1.291 15 G CA 0.403 45.254 45.100 -0.415 0.000 0.841 15 G HN 1.376 nan 8.290 nan 0.000 0.500 16 T N -2.100 112.514 114.554 0.100 0.000 2.944 16 T HA 0.880 5.230 4.350 -0.000 0.000 0.284 16 T C 0.057 174.800 174.700 0.071 0.000 1.010 16 T CA 0.329 62.485 62.100 0.094 0.000 1.025 16 T CB 1.782 70.683 68.868 0.054 0.000 1.079 16 T HN 2.140 nan 8.240 nan 0.000 0.516 17 A N 1.776 124.594 122.820 -0.003 0.000 2.515 17 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 17 A C -3.037 174.539 177.584 -0.012 0.000 1.059 17 A CA -1.988 49.995 52.037 -0.089 0.000 0.698 17 A CB 0.753 19.662 19.000 -0.152 0.000 1.289 17 A HN 0.688 nan 8.150 nan 0.000 0.404 18 P HA 0.348 nan 4.420 nan 0.000 0.264 18 P C 1.094 178.406 177.300 0.021 0.000 1.193 18 P CA 1.963 65.065 63.100 0.004 0.000 0.763 18 P CB 0.755 32.453 31.700 -0.004 0.000 0.810 19 G N 2.022 110.836 108.800 0.023 0.000 2.308 19 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.221 19 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.221 19 G C 0.411 175.333 174.900 0.036 0.000 1.032 19 G CA -0.025 45.092 45.100 0.028 0.000 0.623 19 G HN 0.858 nan 8.290 nan 0.000 0.506 20 A N 0.335 123.183 122.820 0.046 0.000 2.388 20 A HA 0.666 4.986 4.320 -0.000 0.000 0.257 20 A C 1.128 178.742 177.584 0.050 0.000 1.095 20 A CA 0.630 52.701 52.037 0.057 0.000 0.791 20 A CB 0.347 19.393 19.000 0.077 0.000 1.029 20 A HN 0.273 nan 8.150 nan 0.000 0.489 21 N N 0.132 118.863 118.700 0.052 0.000 2.409 21 N HA 0.095 4.835 4.740 -0.000 0.000 0.174 21 N C 0.589 176.132 175.510 0.055 0.000 1.037 21 N CA 1.082 54.160 53.050 0.048 0.000 0.898 21 N CB -0.129 38.385 38.487 0.044 0.000 1.010 21 N HN 0.830 nan 8.380 nan 0.000 0.445 22 I N -1.782 118.829 120.570 0.068 0.000 3.023 22 I HA 0.482 4.651 4.170 -0.000 0.000 0.312 22 I C -0.019 176.145 176.117 0.077 0.000 1.056 22 I CA -1.120 60.227 61.300 0.077 0.000 1.033 22 I CB 1.547 39.603 38.000 0.094 0.000 1.233 22 I HN -0.318 nan 8.210 nan 0.000 0.462 23 E N 1.939 122.183 120.200 0.073 0.000 2.452 23 E HA 0.305 4.655 4.350 -0.000 0.000 0.261 23 E C -1.159 175.414 176.600 -0.045 0.000 0.987 23 E CA 0.186 56.594 56.400 0.013 0.000 0.926 23 E CB 0.582 30.298 29.700 0.027 0.000 0.934 23 E HN 0.470 nan 8.360 nan 0.000 0.452 24 L N 3.776 124.960 121.223 -0.065 0.000 2.332 24 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 24 L C -0.079 176.651 176.870 -0.233 0.000 1.016 24 L CA -0.964 53.895 54.840 0.032 0.000 0.809 24 L CB 1.404 43.635 42.059 0.287 0.000 1.280 24 L HN 0.518 nan 8.230 nan 0.000 0.447 25 H N -0.014 119.206 119.070 0.250 0.000 2.806 25 H HA 0.467 5.022 4.556 -0.000 0.000 0.367 25 H C -1.547 173.906 175.328 0.209 0.000 1.136 25 H CA -0.656 55.430 56.048 0.064 0.000 1.178 25 H CB 2.753 32.437 29.762 -0.131 0.000 1.718 25 H HN 0.488 nan 8.280 nan 0.000 0.540 26 D N 1.275 121.839 120.400 0.274 0.000 2.581 26 D HA 0.324 4.964 4.640 -0.000 0.000 0.232 26 D C -0.656 175.728 176.300 0.141 0.000 1.143 26 D CA -0.552 53.614 54.000 0.278 0.000 0.881 26 D CB 1.970 43.014 40.800 0.407 0.000 1.500 26 D HN 0.269 nan 8.370 nan 0.000 0.458 27 I N 2.799 123.398 120.570 0.050 0.000 2.336 27 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 27 I C 0.109 176.051 176.117 -0.290 0.000 0.991 27 I CA -0.611 60.568 61.300 -0.201 0.000 1.227 27 I CB 0.867 38.544 38.000 -0.539 0.000 1.366 27 I HN 0.187 nan 8.210 nan 0.000 0.466 28 R N 5.652 125.972 120.500 -0.301 0.000 2.711 28 R HA 0.564 4.904 4.340 -0.000 0.000 0.284 28 R C -1.180 174.859 176.300 -0.435 0.000 0.968 28 R CA -0.843 55.120 56.100 -0.227 0.000 0.924 28 R CB 1.511 31.783 30.300 -0.046 0.000 1.162 28 R HN 0.251 nan 8.270 nan 0.000 0.465 29 F N 1.326 121.217 119.950 -0.098 0.000 2.427 29 F HA 0.473 4.999 4.527 -0.000 0.000 0.346 29 F C 0.520 176.322 175.800 0.004 0.000 1.120 29 F CA -0.719 57.250 58.000 -0.052 0.000 1.033 29 F CB 1.680 40.623 39.000 -0.094 0.000 1.126 29 F HN 0.167 nan 8.300 nan 0.000 0.462 30 V N 1.032 121.067 119.914 0.201 0.000 3.078 30 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 30 V C -1.235 174.970 176.094 0.184 0.000 1.138 30 V CA -0.999 61.393 62.300 0.153 0.000 1.007 30 V CB 1.759 33.639 31.823 0.095 0.000 1.045 30 V HN 0.400 nan 8.190 nan 0.000 0.432 31 V N 1.646 121.623 119.914 0.104 0.000 2.588 31 V HA 1.006 5.126 4.120 -0.000 0.000 0.304 31 V C 0.526 176.614 176.094 -0.010 0.000 1.042 31 V CA 0.665 62.980 62.300 0.025 0.000 0.877 31 V CB 1.330 33.075 31.823 -0.131 0.000 0.996 31 V HN 1.563 nan 8.190 nan 0.000 0.425 32 G N 4.629 113.448 108.800 0.032 0.000 2.559 32 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 32 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 32 G C -2.935 171.981 174.900 0.027 0.000 1.424 32 G CA -0.648 44.449 45.100 -0.005 0.000 0.786 32 G HN 0.399 nan 8.290 nan 0.000 0.485 33 P HA 0.074 nan 4.420 nan 0.000 0.221 33 P C 0.838 178.142 177.300 0.007 0.000 1.150 33 P CA 1.500 64.588 63.100 -0.021 0.000 0.800 33 P CB 0.302 31.980 31.700 -0.037 0.000 0.787 37 E N 0.928 120.842 120.200 -0.477 0.000 2.427 37 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 37 E C 1.718 178.196 176.600 -0.203 0.000 1.028 37 E CA 1.508 57.750 56.400 -0.263 0.000 0.864 37 E CB 0.173 29.773 29.700 -0.167 0.000 0.813 37 E HN 0.233 nan 8.360 nan 0.000 0.514 38 T N -2.004 112.381 114.554 -0.281 0.000 3.100 38 T HA -0.038 4.311 4.350 -0.000 0.000 0.253 38 T C 1.388 176.076 174.700 -0.020 0.000 1.118 38 T CA -0.006 62.009 62.100 -0.141 0.000 1.058 38 T CB -0.173 68.594 68.868 -0.167 0.000 0.953 38 T HN 0.026 nan 8.240 nan 0.000 0.515 39 Y N 2.694 122.899 120.300 -0.159 0.000 2.114 39 Y HA 0.052 4.602 4.550 -0.000 0.000 0.282 39 Y C -0.331 175.513 175.900 -0.093 0.000 1.165 39 Y CA 0.274 58.289 58.100 -0.143 0.000 1.148 39 Y CB -2.110 36.261 38.460 -0.148 0.000 0.972 39 Y HN 0.317 nan 8.280 nan 0.000 0.504 40 P HA -0.183 nan 4.420 nan 0.000 0.216 40 P C 1.554 178.878 177.300 0.039 0.000 1.153 40 P CA 2.547 65.675 63.100 0.045 0.000 0.858 40 P CB -0.162 31.555 31.700 0.029 0.000 0.789 41 A N -1.133 121.709 122.820 0.038 0.000 1.969 41 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 41 A C 2.182 179.794 177.584 0.047 0.000 1.169 41 A CA 1.188 53.250 52.037 0.041 0.000 0.635 41 A CB -1.515 17.509 19.000 0.040 0.000 0.810 41 A HN 0.118 nan 8.150 nan 0.000 0.445 42 I N -0.782 119.812 120.570 0.040 0.000 2.202 42 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 42 I C 2.734 178.876 176.117 0.041 0.000 1.091 42 I CA 1.199 62.515 61.300 0.025 0.000 1.368 42 I CB -0.332 37.658 38.000 -0.017 0.000 1.058 42 I HN 0.275 nan 8.210 nan 0.000 0.410 43 R N 1.286 121.797 120.500 0.018 0.000 2.081 43 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 43 R C 2.260 178.616 176.300 0.094 0.000 1.131 43 R CA 1.718 57.838 56.100 0.034 0.000 0.960 43 R CB -0.390 29.906 30.300 -0.006 0.000 0.856 43 R HN 0.472 nan 8.270 nan 0.000 0.436 44 K N -0.139 120.302 120.400 0.068 0.000 2.305 44 K HA 0.036 4.356 4.320 -0.000 0.000 0.199 44 K C 1.933 178.579 176.600 0.076 0.000 1.047 44 K CA 1.229 57.553 56.287 0.062 0.000 0.976 44 K CB 0.071 32.595 32.500 0.039 0.000 0.765 44 K HN 0.086 nan 8.250 nan 0.000 0.474 45 G N 1.122 109.981 108.800 0.098 0.000 2.421 45 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 45 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 45 G C -0.084 174.920 174.900 0.173 0.000 1.143 45 G CA -0.279 44.889 45.100 0.112 0.000 0.784 45 G HN 0.467 nan 8.290 nan 0.000 0.541 46 W N 2.486 123.780 121.300 -0.011 0.000 2.381 46 W HA 0.238 4.898 4.660 -0.001 0.000 0.321 46 W C 0.902 177.405 176.519 -0.027 0.000 1.407 46 W CA -0.987 56.335 57.345 -0.038 0.000 1.274 46 W CB 0.271 29.645 29.460 -0.144 0.000 1.310 46 W HN 0.206 nan 8.180 nan 0.000 0.551 47 F N 4.491 123.967 119.950 -0.789 0.000 2.456 47 F HA 0.259 4.786 4.527 0.000 0.000 0.298 47 F C 1.010 176.351 175.800 -0.766 0.000 1.104 47 F CA 0.657 58.267 58.000 -0.651 0.000 1.435 47 F CB -0.824 37.868 39.000 -0.514 0.000 1.078 47 F HN 0.123 nan 8.300 nan 0.000 0.546 48 G N 0.166 107.571 108.800 -2.325 0.000 2.695 48 G HA2 0.370 4.329 3.960 -0.000 0.000 0.213 48 G HA3 0.370 4.329 3.960 -0.000 0.000 0.213 48 G C -0.741 173.929 174.900 -0.383 0.000 1.406 48 G CA -0.387 43.891 45.100 -1.371 0.000 1.049 48 G HN 0.124 nan 8.290 nan 0.000 0.573 49 T N 1.123 115.660 114.554 -0.028 0.000 2.888 49 T HA 0.127 4.477 4.350 -0.000 0.000 0.301 49 T C 1.291 176.116 174.700 0.208 0.000 1.001 49 T CA -0.114 62.034 62.100 0.080 0.000 1.147 49 T CB 1.416 70.311 68.868 0.045 0.000 0.931 49 T HN 0.371 nan 8.240 nan 0.000 0.541 50 Q N 1.652 121.514 119.800 0.104 0.000 2.137 50 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 50 Q C 0.980 176.957 176.000 -0.038 0.000 0.960 50 Q CA 0.731 56.563 55.803 0.048 0.000 0.847 50 Q CB -0.064 28.690 28.738 0.026 0.000 0.915 50 Q HN 0.585 nan 8.270 nan 0.000 0.448 51 K N 0.332 120.721 120.400 -0.018 0.000 2.453 51 K HA 0.104 4.424 4.320 -0.000 0.000 0.280 51 K C 0.535 177.111 176.600 -0.040 0.000 1.045 51 K CA 0.954 57.223 56.287 -0.030 0.000 1.059 51 K CB -0.031 32.463 32.500 -0.010 0.000 0.901 51 K HN 0.355 nan 8.250 nan 0.000 0.475 52 G N 3.197 111.965 108.800 -0.054 0.000 2.159 52 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 52 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 52 G C -0.194 174.656 174.900 -0.085 0.000 0.977 52 G CA 0.098 45.183 45.100 -0.025 0.000 0.652 52 G HN 0.593 nan 8.290 nan 0.000 0.531 53 L N 2.210 123.284 121.223 -0.250 0.000 2.513 53 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 53 L C 0.556 177.159 176.870 -0.446 0.000 1.187 53 L CA -0.129 54.396 54.840 -0.524 0.000 0.895 53 L CB -0.188 41.486 42.059 -0.641 0.000 1.147 53 L HN 0.529 nan 8.230 nan 0.000 0.483 54 H N 2.724 121.461 119.070 -0.555 0.000 2.821 54 H HA 0.632 5.187 4.556 -0.000 0.000 0.373 54 H C -1.256 173.821 175.328 -0.419 0.000 1.165 54 H CA -1.319 54.404 56.048 -0.542 0.000 1.154 54 H CB 0.928 30.190 29.762 -0.834 0.000 1.765 54 H HN 0.553 nan 8.280 nan 0.000 0.549 55 L N 2.067 123.190 121.223 -0.166 0.000 2.290 55 L HA 0.205 4.545 4.340 -0.000 0.000 0.284 55 L C 0.030 177.096 176.870 0.327 0.000 1.078 55 L CA 0.269 55.132 54.840 0.038 0.000 0.815 55 L CB 0.871 42.965 42.059 0.057 0.000 1.162 55 L HN 0.809 nan 8.230 nan 0.000 0.435 56 D N 0.453 121.068 120.400 0.357 0.000 2.394 56 D HA 0.135 4.775 4.640 -0.000 0.000 0.226 56 D C 0.074 176.631 176.300 0.429 0.000 0.990 56 D CA 0.818 55.068 54.000 0.418 0.000 0.902 56 D CB 0.580 41.615 40.800 0.393 0.000 1.038 56 D HN 0.544 nan 8.370 nan 0.000 0.499 57 S N -0.580 115.486 115.700 0.611 0.000 2.587 57 S HA 0.643 5.113 4.470 -0.000 0.000 0.269 57 S C -1.204 173.825 174.600 0.715 0.000 1.154 57 S CA -1.066 57.471 58.200 0.560 0.000 0.824 57 S CB 1.584 64.969 63.200 0.307 0.000 1.118 57 S HN 0.120 nan 8.310 nan 0.000 0.462 58 F N -1.188 119.086 119.950 0.540 0.000 2.686 58 F HA 0.902 5.429 4.527 -0.001 0.000 0.311 58 F C -1.599 174.484 175.800 0.472 0.000 1.128 58 F CA -1.180 57.088 58.000 0.447 0.000 0.946 58 F CB 1.307 40.493 39.000 0.309 0.000 1.336 58 F HN 0.755 nan 8.300 nan 0.000 0.457 59 V N 1.398 121.701 119.914 0.649 0.000 2.733 59 V HA 0.339 4.458 4.120 -0.000 0.000 0.306 59 V C -1.267 175.193 176.094 0.611 0.000 1.084 59 V CA -0.429 62.183 62.300 0.520 0.000 0.905 59 V CB 1.579 33.645 31.823 0.404 0.000 1.010 59 V HN 1.157 nan 8.190 nan 0.000 0.424 60 H N 7.188 126.529 119.070 0.453 0.000 3.086 60 H HA 0.270 4.826 4.556 -0.000 0.000 0.265 60 H C -0.762 174.601 175.328 0.058 0.000 1.092 60 H CA -0.351 55.729 56.048 0.052 0.000 1.487 60 H CB 0.669 30.437 29.762 0.010 0.000 1.514 60 H HN 0.593 nan 8.280 nan 0.000 0.497 61 L N 6.649 127.826 121.223 -0.076 0.000 2.278 61 L HA 0.058 4.397 4.340 -0.000 0.000 0.287 61 L C 0.535 177.220 176.870 -0.308 0.000 1.072 61 L CA -0.191 54.541 54.840 -0.181 0.000 0.819 61 L CB 0.437 42.513 42.059 0.028 0.000 1.176 61 L HN 0.860 nan 8.230 nan 0.000 0.435 62 H N -0.104 118.776 119.070 -0.317 0.000 3.058 62 H HA 0.314 4.870 4.556 -0.000 0.000 0.258 62 H C -0.431 174.660 175.328 -0.394 0.000 1.015 62 H CA -0.483 55.359 56.048 -0.343 0.000 1.210 62 H CB 0.386 29.937 29.762 -0.352 0.000 1.481 62 H HN 0.519 nan 8.280 nan 0.000 0.492 63 H N -0.055 118.867 119.070 -0.247 0.000 2.947 63 H HA 0.595 5.150 4.556 -0.000 0.000 0.354 63 H C -1.708 173.586 175.328 -0.057 0.000 1.085 63 H CA -0.870 55.128 56.048 -0.085 0.000 1.253 63 H CB 2.659 32.401 29.762 -0.033 0.000 1.757 63 H HN 0.071 nan 8.280 nan 0.000 0.523 64 V N 3.063 123.065 119.914 0.146 0.000 2.569 64 V HA 0.172 4.292 4.120 -0.000 0.000 0.301 64 V C -0.417 175.821 176.094 0.241 0.000 1.044 64 V CA -0.921 61.468 62.300 0.148 0.000 0.874 64 V CB 1.766 33.655 31.823 0.110 0.000 1.002 64 V HN 1.037 nan 8.190 nan 0.000 0.424 65 D N 3.856 124.381 120.400 0.209 0.000 2.811 65 D HA -0.195 4.445 4.640 -0.000 0.000 0.231 65 D C 1.291 177.778 176.300 0.311 0.000 1.157 65 D CA 2.063 56.220 54.000 0.262 0.000 0.716 65 D CB -1.089 39.889 40.800 0.297 0.000 1.077 65 D HN 1.567 nan 8.370 nan 0.000 0.428 66 G N -1.520 107.367 108.800 0.145 0.000 2.175 66 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 66 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 66 G C -0.030 174.709 174.900 -0.269 0.000 0.982 66 G CA 0.157 45.168 45.100 -0.147 0.000 0.641 66 G HN 0.440 nan 8.290 nan 0.000 0.527 67 Y N 0.748 121.090 120.300 0.071 0.000 2.331 67 Y HA 0.591 5.140 4.550 -0.000 0.000 0.338 67 Y C 0.954 176.848 175.900 -0.010 0.000 0.976 67 Y CA -0.934 57.212 58.100 0.076 0.000 1.137 67 Y CB 1.042 39.568 38.460 0.110 0.000 1.172 67 Y HN 0.126 nan 8.280 nan 0.000 0.478 68 R N 4.150 124.652 120.500 0.005 0.000 2.389 68 R HA 0.331 4.671 4.340 -0.000 0.000 0.295 68 R C -0.885 175.256 176.300 -0.265 0.000 1.075 68 R CA -0.207 55.632 56.100 -0.434 0.000 1.005 68 R CB 0.338 30.425 30.300 -0.354 0.000 0.987 68 R HN 0.744 nan 8.270 nan 0.000 0.452 69 I N 5.193 125.551 120.570 -0.353 0.000 2.352 69 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 69 I C 0.331 176.282 176.117 -0.277 0.000 1.036 69 I CA -0.229 60.957 61.300 -0.190 0.000 1.336 69 I CB 0.759 38.682 38.000 -0.129 0.000 1.407 69 I HN 0.413 nan 8.210 nan 0.000 0.497 70 H N 6.996 126.066 119.070 0.000 0.000 2.529 70 H HA 0.602 5.158 4.556 -0.000 0.000 0.348 70 H C -0.744 174.610 175.328 0.043 0.000 1.152 70 H CA -0.646 55.414 56.048 0.022 0.000 1.202 70 H CB 2.323 32.105 29.762 0.032 0.000 1.562 70 H HN 0.361 nan 8.280 nan 0.000 0.515 71 L N 2.417 123.751 121.223 0.185 0.000 2.376 71 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 71 L C -0.086 176.907 176.870 0.204 0.000 0.987 71 L CA -0.626 54.314 54.840 0.167 0.000 0.828 71 L CB 1.977 44.090 42.059 0.089 0.000 1.249 71 L HN 0.662 nan 8.230 nan 0.000 0.409 72 T N -2.299 112.395 114.554 0.234 0.000 2.906 72 T HA 0.316 4.666 4.350 -0.000 0.000 0.295 72 T C 0.517 175.359 174.700 0.237 0.000 1.075 72 T CA -0.689 61.532 62.100 0.202 0.000 1.005 72 T CB 1.889 70.828 68.868 0.119 0.000 1.136 72 T HN 0.290 nan 8.240 nan 0.000 0.498 73 S N -0.080 115.706 115.700 0.144 0.000 2.489 73 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 73 S C 1.330 176.036 174.600 0.176 0.000 0.995 73 S CA 0.632 58.873 58.200 0.068 0.000 0.934 73 S CB -0.143 63.050 63.200 -0.010 0.000 0.771 73 S HN 0.784 nan 8.310 nan 0.000 0.522 74 E N 0.142 120.403 120.200 0.100 0.000 2.378 74 E HA 0.493 4.842 4.350 -0.000 0.000 0.200 74 E C 0.631 176.986 176.600 -0.409 0.000 0.882 74 E CA 0.423 56.792 56.400 -0.051 0.000 1.061 74 E CB 0.336 30.007 29.700 -0.049 0.000 1.049 74 E HN 0.309 nan 8.360 nan 0.000 0.494 80 E N 0.803 120.999 120.200 -0.006 0.000 2.199 80 E HA 0.176 4.526 4.350 -0.000 0.000 0.269 80 E C 0.258 176.864 176.600 0.011 0.000 0.899 80 E CA -0.520 55.883 56.400 0.004 0.000 0.772 80 E CB 3.319 33.019 29.700 -0.000 0.000 1.155 80 E HN 0.647 nan 8.360 nan 0.000 0.408 81 E N 2.241 122.454 120.200 0.021 0.000 2.021 81 E HA -0.038 4.312 4.350 -0.000 0.000 0.189 81 E C -0.216 176.397 176.600 0.022 0.000 0.980 81 E CA 1.006 57.422 56.400 0.026 0.000 0.803 81 E CB 0.440 30.163 29.700 0.038 0.000 0.766 81 E HN 0.214 nan 8.360 nan 0.000 0.449 82 K N -0.116 120.286 120.400 0.004 0.000 2.221 82 K HA 0.488 4.807 4.320 -0.000 0.000 0.243 82 K C -0.662 175.889 176.600 -0.081 0.000 0.968 82 K CA -0.545 55.721 56.287 -0.036 0.000 0.846 82 K CB 2.014 34.444 32.500 -0.116 0.000 1.141 82 K HN -0.091 nan 8.250 nan 0.000 0.434 83 R N 0.695 121.134 120.500 -0.102 0.000 2.855 83 R HA 0.411 4.751 4.340 -0.000 0.000 0.266 83 R C -1.514 174.600 176.300 -0.310 0.000 1.034 83 R CA -1.086 54.873 56.100 -0.235 0.000 0.944 83 R CB 1.057 31.151 30.300 -0.343 0.000 1.219 83 R HN 0.266 nan 8.270 nan 0.000 0.474 84 L N 2.116 123.126 121.223 -0.355 0.000 2.319 84 L HA 0.330 4.670 4.340 -0.000 0.000 0.280 84 L C -1.367 175.247 176.870 -0.428 0.000 1.099 84 L CA 0.413 55.086 54.840 -0.278 0.000 0.828 84 L CB 0.252 42.178 42.059 -0.223 0.000 1.150 84 L HN 0.439 nan 8.230 nan 0.000 0.442 85 Y N 4.587 124.857 120.300 -0.051 0.000 2.376 85 Y HA 0.389 4.939 4.550 -0.000 0.000 0.340 85 Y C -0.535 175.393 175.900 0.047 0.000 0.965 85 Y CA -0.567 57.517 58.100 -0.026 0.000 1.078 85 Y CB 1.706 40.144 38.460 -0.037 0.000 1.193 85 Y HN 0.489 nan 8.280 nan 0.000 0.452 86 F N 4.051 124.037 119.950 0.060 0.000 2.415 86 F HA 0.710 5.237 4.527 -0.000 0.000 0.348 86 F C -1.268 174.569 175.800 0.061 0.000 1.119 86 F CA -1.043 57.012 58.000 0.092 0.000 1.069 86 F CB 0.714 39.791 39.000 0.129 0.000 1.124 86 F HN 0.162 nan 8.300 nan 0.000 0.472 87 V N 7.016 126.509 119.914 -0.702 0.000 2.407 87 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 87 V C -0.491 174.970 176.094 -1.054 0.000 1.018 87 V CA -0.980 60.878 62.300 -0.737 0.000 0.842 87 V CB 1.426 32.934 31.823 -0.524 0.000 0.996 87 V HN 0.832 nan 8.190 nan 0.000 0.426 88 N N 4.026 122.218 118.700 -0.847 0.000 2.426 88 N HA 0.440 5.180 4.740 -0.000 0.000 0.275 88 N C -1.368 173.887 175.510 -0.426 0.000 1.019 88 N CA -0.476 52.251 53.050 -0.539 0.000 0.941 88 N CB 0.848 39.202 38.487 -0.221 0.000 1.123 88 N HN 0.409 nan 8.380 nan 0.000 0.486 89 F N 1.749 121.689 119.950 -0.016 0.000 2.411 89 F HA 0.348 4.875 4.527 -0.000 0.000 0.355 89 F C 1.476 177.290 175.800 0.023 0.000 1.117 89 F CA -0.501 57.493 58.000 -0.010 0.000 1.139 89 F CB 0.964 39.953 39.000 -0.020 0.000 1.120 89 F HN 0.360 nan 8.300 nan 0.000 0.493 102 H N 0.824 119.826 119.070 -0.113 0.000 2.545 102 H HA 0.099 4.655 4.556 -0.000 0.000 0.251 102 H C 1.333 176.680 175.328 0.032 0.000 0.934 102 H CA 1.055 57.078 56.048 -0.041 0.000 1.116 102 H CB 0.736 30.503 29.762 0.008 0.000 1.439 102 H HN 0.517 nan 8.280 nan 0.000 0.445 103 D N 0.664 121.194 120.400 0.216 0.000 2.336 103 D HA 0.004 4.644 4.640 -0.000 0.000 0.229 103 D C 0.113 176.727 176.300 0.523 0.000 1.061 103 D CA 0.048 54.262 54.000 0.358 0.000 0.875 103 D CB -0.221 40.782 40.800 0.338 0.000 0.904 103 D HN 0.398 nan 8.370 nan 0.000 0.525 104 F N -1.751 118.368 119.950 0.281 0.000 2.685 104 F HA 0.710 5.237 4.527 -0.000 0.000 0.315 104 F C -0.942 174.919 175.800 0.102 0.000 1.126 104 F CA -1.099 56.927 58.000 0.044 0.000 0.950 104 F CB 1.823 40.807 39.000 -0.026 0.000 1.360 104 F HN -0.215 nan 8.300 nan 0.000 0.469 105 T N 0.378 115.033 114.554 0.168 0.000 2.792 105 T HA 0.687 5.036 4.350 -0.000 0.000 0.303 105 T C -2.241 172.624 174.700 0.275 0.000 1.310 105 T CA -0.525 61.689 62.100 0.190 0.000 1.007 105 T CB 1.810 70.767 68.868 0.148 0.000 1.335 105 T HN 0.743 nan 8.240 nan 0.000 0.504 106 V N 3.186 123.275 119.914 0.291 0.000 2.487 106 V HA 0.772 4.891 4.120 -0.000 0.000 0.298 106 V C -0.023 176.177 176.094 0.177 0.000 1.028 106 V CA -0.567 61.902 62.300 0.281 0.000 0.860 106 V CB 1.260 33.291 31.823 0.346 0.000 0.991 106 V HN 0.864 nan 8.190 nan 0.000 0.427 107 V N 2.898 122.903 119.914 0.152 0.000 3.074 107 V HA 0.802 4.921 4.120 -0.000 0.000 0.314 107 V C -0.689 175.474 176.094 0.114 0.000 1.117 107 V CA -0.896 61.480 62.300 0.126 0.000 1.014 107 V CB 2.228 34.114 31.823 0.104 0.000 1.057 107 V HN 0.431 nan 8.190 nan 0.000 0.438 108 V N 2.131 122.086 119.914 0.067 0.000 2.370 108 V HA 0.928 5.048 4.120 -0.000 0.000 0.283 108 V C 0.456 176.561 176.094 0.018 0.000 1.023 108 V CA 0.621 62.898 62.300 -0.037 0.000 0.857 108 V CB 0.625 32.272 31.823 -0.294 0.000 0.985 108 V HN 1.545 nan 8.190 nan 0.000 0.443 109 A N 3.387 126.277 122.820 0.116 0.000 2.602 109 A HA 0.720 5.040 4.320 -0.000 0.000 0.290 109 A C 0.070 177.765 177.584 0.185 0.000 1.114 109 A CA -0.202 51.902 52.037 0.113 0.000 0.683 109 A CB 1.569 20.587 19.000 0.031 0.000 1.281 109 A HN 0.730 nan 8.150 nan 0.000 0.416 110 D N -0.132 120.326 120.400 0.096 0.000 2.277 110 D HA 0.154 4.793 4.640 -0.000 0.000 0.209 110 D C 0.857 177.228 176.300 0.118 0.000 0.970 110 D CA 1.244 55.304 54.000 0.100 0.000 0.874 110 D CB 0.002 40.830 40.800 0.046 0.000 0.982 110 D HN 0.676 nan 8.370 nan 0.000 0.504 111 S N -1.369 114.334 115.700 0.005 0.000 2.570 111 S HA 0.545 5.015 4.470 -0.000 0.000 0.286 111 S C -2.356 172.013 174.600 -0.385 0.000 1.099 111 S CA -1.397 56.758 58.200 -0.075 0.000 0.913 111 S CB 2.518 65.682 63.200 -0.059 0.000 1.085 111 S HN -0.303 nan 8.310 nan 0.000 0.480 112 P HA -0.077 nan 4.420 nan 0.000 0.218 112 P C 1.279 178.373 177.300 -0.343 0.000 1.148 112 P CA 1.203 63.993 63.100 -0.517 0.000 0.822 112 P CB 0.087 31.675 31.700 -0.187 0.000 0.784 113 Q N -0.648 119.027 119.800 -0.207 0.000 2.083 113 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 113 Q C 2.280 178.199 176.000 -0.135 0.000 0.969 113 Q CA 1.857 57.577 55.803 -0.138 0.000 0.838 113 Q CB -0.409 28.279 28.738 -0.083 0.000 0.900 113 Q HN 0.332 nan 8.270 nan 0.000 0.436 114 S N 0.148 115.760 115.700 -0.147 0.000 2.428 114 S HA -0.012 4.457 4.470 -0.000 0.000 0.230 114 S C 2.060 176.580 174.600 -0.133 0.000 1.014 114 S CA 0.664 58.799 58.200 -0.108 0.000 0.957 114 S CB -0.098 63.058 63.200 -0.074 0.000 0.784 114 S HN 0.347 nan 8.310 nan 0.000 0.499 115 A N 2.489 125.151 122.820 -0.264 0.000 1.873 115 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 115 A C 2.267 179.756 177.584 -0.158 0.000 1.186 115 A CA 1.485 53.359 52.037 -0.271 0.000 0.616 115 A CB -0.570 18.043 19.000 -0.644 0.000 0.823 115 A HN 0.560 nan 8.150 nan 0.000 0.442 116 K N -0.558 119.743 120.400 -0.166 0.000 2.057 116 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 116 K C 2.351 178.938 176.600 -0.022 0.000 1.049 116 K CA 1.636 57.866 56.287 -0.095 0.000 0.931 116 K CB -0.194 32.250 32.500 -0.093 0.000 0.714 116 K HN 0.606 nan 8.250 nan 0.000 0.440 117 Q N 0.609 120.391 119.800 -0.030 0.000 2.079 117 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 117 Q C 2.188 178.203 176.000 0.025 0.000 0.974 117 Q CA 1.059 56.862 55.803 0.001 0.000 0.840 117 Q CB -0.057 28.674 28.738 -0.011 0.000 0.898 117 Q HN 0.276 nan 8.270 nan 0.000 0.430 118 L N 0.105 121.338 121.223 0.016 0.000 2.131 118 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 118 L C 2.385 179.302 176.870 0.078 0.000 1.092 118 L CA 0.868 55.734 54.840 0.042 0.000 0.759 118 L CB -0.400 41.680 42.059 0.036 0.000 0.903 118 L HN 0.223 nan 8.230 nan 0.000 0.435 119 A N -0.187 122.686 122.820 0.088 0.000 1.929 119 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 119 A C 2.348 180.106 177.584 0.290 0.000 1.176 119 A CA 1.102 53.253 52.037 0.189 0.000 0.628 119 A CB -0.349 18.711 19.000 0.101 0.000 0.816 119 A HN 0.304 nan 8.150 nan 0.000 0.444 120 R N -0.560 120.057 120.500 0.194 0.000 2.115 120 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 120 R C 2.213 178.565 176.300 0.087 0.000 1.111 120 R CA 1.069 57.244 56.100 0.124 0.000 0.976 120 R CB -0.324 30.023 30.300 0.077 0.000 0.870 120 R HN 0.487 nan 8.270 nan 0.000 0.445 121 A N 0.592 123.464 122.820 0.087 0.000 2.167 121 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 121 A C 1.682 179.313 177.584 0.079 0.000 1.151 121 A CA 0.647 52.729 52.037 0.073 0.000 0.735 121 A CB -0.021 19.013 19.000 0.056 0.000 0.802 121 A HN 0.281 nan 8.150 nan 0.000 0.467 122 Q N -1.979 117.879 119.800 0.096 0.000 2.451 122 Q HA 0.015 4.355 4.340 -0.000 0.000 0.206 122 Q C 1.382 177.417 176.000 0.058 0.000 0.947 122 Q CA 0.384 56.232 55.803 0.075 0.000 0.937 122 Q CB -0.096 28.697 28.738 0.092 0.000 1.025 122 Q HN 0.774 nan 8.270 nan 0.000 0.511 123 F N 0.935 120.833 119.950 -0.087 0.000 2.074 123 F HA -0.115 4.412 4.527 -0.000 0.000 0.293 123 F C 1.091 176.847 175.800 -0.073 0.000 1.116 123 F CA 1.145 59.069 58.000 -0.128 0.000 1.212 123 F CB 0.215 39.108 39.000 -0.179 0.000 0.998 123 F HN -0.081 nan 8.300 nan 0.000 0.471 143 D N 1.905 122.305 120.400 0.001 0.000 2.525 143 D HA 0.642 5.281 4.640 -0.000 0.000 0.249 143 D C -1.126 175.139 176.300 -0.058 0.000 1.072 143 D CA -0.319 53.668 54.000 -0.022 0.000 1.067 143 D CB 2.619 43.397 40.800 -0.037 0.000 1.282 143 D HN 0.595 nan 8.370 nan 0.000 0.587 144 D N -0.502 119.842 120.400 -0.094 0.000 2.498 144 D HA 0.435 5.074 4.640 -0.000 0.000 0.247 144 D C -1.108 175.116 176.300 -0.126 0.000 1.070 144 D CA -0.472 53.480 54.000 -0.080 0.000 0.842 144 D CB 1.009 41.785 40.800 -0.040 0.000 1.361 144 D HN 0.448 nan 8.370 nan 0.000 0.484 145 C N 3.052 122.309 119.300 -0.072 0.000 2.802 145 C HA 0.905 5.365 4.460 -0.000 0.000 0.307 145 C C -1.313 173.728 174.990 0.085 0.000 1.222 145 C CA -0.959 58.033 59.018 -0.043 0.000 1.580 145 C CB 0.328 28.023 27.740 -0.074 0.000 2.119 145 C HN 0.607 nan 8.230 nan 0.000 0.479 146 L N 2.800 124.133 121.223 0.184 0.000 2.365 146 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 146 L C -0.265 176.705 176.870 0.167 0.000 1.000 146 L CA -0.122 54.833 54.840 0.192 0.000 0.819 146 L CB 1.439 43.643 42.059 0.242 0.000 1.284 146 L HN 1.131 nan 8.230 nan 0.000 0.418 147 C N 5.460 124.799 119.300 0.065 0.000 2.373 147 C HA 0.554 5.014 4.460 -0.000 0.000 0.354 147 C C 0.121 174.964 174.990 -0.245 0.000 1.249 147 C CA -0.628 58.277 59.018 -0.189 0.000 1.784 147 C CB -0.532 27.110 27.740 -0.163 0.000 2.408 147 C HN 0.562 nan 8.230 nan 0.000 0.542 148 V N 8.546 128.241 119.914 -0.365 0.000 2.284 148 V HA 0.268 4.388 4.120 -0.000 0.000 0.260 148 V C 0.575 176.493 176.094 -0.293 0.000 1.084 148 V CA 0.324 62.385 62.300 -0.398 0.000 0.894 148 V CB 0.387 31.816 31.823 -0.657 0.000 1.119 148 V HN 0.990 nan 8.190 nan 0.000 0.484 149 D N 3.129 123.408 120.400 -0.203 0.000 2.348 149 D HA 0.109 4.749 4.640 -0.000 0.000 0.283 149 D C 0.273 176.524 176.300 -0.082 0.000 1.096 149 D CA -0.032 53.897 54.000 -0.118 0.000 0.863 149 D CB 0.922 41.666 40.800 -0.094 0.000 1.465 149 D HN 0.415 nan 8.370 nan 0.000 0.515 150 L N 1.646 122.787 121.223 -0.137 0.000 2.404 150 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 150 L C -1.786 174.998 176.870 -0.142 0.000 0.980 150 L CA -0.744 53.962 54.840 -0.224 0.000 0.836 150 L CB 2.153 44.047 42.059 -0.276 0.000 1.238 150 L HN -0.233 nan 8.230 nan 0.000 0.408 151 V N 3.367 123.223 119.914 -0.096 0.000 2.524 151 V HA 0.301 4.420 4.120 -0.000 0.000 0.297 151 V C -0.671 175.453 176.094 0.050 0.000 1.035 151 V CA -0.757 61.537 62.300 -0.010 0.000 0.867 151 V CB 1.658 33.497 31.823 0.027 0.000 1.004 151 V HN 0.812 nan 8.190 nan 0.000 0.426 152 D N 4.558 124.986 120.400 0.048 0.000 2.704 152 D HA -0.197 4.443 4.640 -0.000 0.000 0.232 152 D C 0.713 177.088 176.300 0.125 0.000 1.183 152 D CA 1.121 55.175 54.000 0.090 0.000 0.647 152 D CB -0.734 40.137 40.800 0.119 0.000 1.013 152 D HN 0.876 nan 8.370 nan 0.000 0.415 153 N N -0.758 117.915 118.700 -0.045 0.000 2.747 153 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 153 N C -0.590 174.684 175.510 -0.393 0.000 1.107 153 N CA 1.130 54.058 53.050 -0.205 0.000 0.707 153 N CB -1.364 37.019 38.487 -0.174 0.000 1.054 153 N HN 0.631 nan 8.380 nan 0.000 0.555 154 H N -1.119 117.841 119.070 -0.184 0.000 2.679 154 H HA 0.445 5.001 4.556 -0.000 0.000 0.360 154 H C -0.532 174.681 175.328 -0.192 0.000 1.105 154 H CA -0.402 55.581 56.048 -0.109 0.000 1.196 154 H CB 0.719 30.471 29.762 -0.016 0.000 1.636 154 H HN 0.013 nan 8.280 nan 0.000 0.531 155 Y N 1.002 121.358 120.300 0.094 0.000 2.310 155 Y HA 0.364 4.914 4.550 -0.000 0.000 0.326 155 Y C 0.044 175.971 175.900 0.046 0.000 1.151 155 Y CA -0.681 57.444 58.100 0.042 0.000 1.195 155 Y CB 1.105 39.574 38.460 0.015 0.000 1.210 155 Y HN 0.304 nan 8.280 nan 0.000 0.483 156 V N 3.342 123.346 119.914 0.150 0.000 2.350 156 V HA 0.367 4.486 4.120 -0.000 0.000 0.276 156 V C -0.210 175.932 176.094 0.080 0.000 1.028 156 V CA -0.659 61.687 62.300 0.076 0.000 0.860 156 V CB 0.869 32.680 31.823 -0.020 0.000 0.990 156 V HN 0.893 nan 8.190 nan 0.000 0.453 157 T N 3.907 118.526 114.554 0.108 0.000 2.863 157 T HA 0.817 5.167 4.350 -0.000 0.000 0.285 157 T C -0.728 174.061 174.700 0.149 0.000 1.009 157 T CA -0.747 61.417 62.100 0.107 0.000 0.989 157 T CB 1.732 70.661 68.868 0.101 0.000 1.004 157 T HN 0.284 nan 8.240 nan 0.000 0.455 158 L N 1.562 122.872 121.223 0.145 0.000 2.334 158 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 158 L C 0.103 177.175 176.870 0.336 0.000 1.013 158 L CA -0.861 54.112 54.840 0.222 0.000 0.816 158 L CB 1.880 44.023 42.059 0.140 0.000 1.278 158 L HN 0.773 nan 8.230 nan 0.000 0.431 159 E N 1.995 122.426 120.200 0.386 0.000 2.260 159 E HA 0.248 4.597 4.350 -0.000 0.000 0.266 159 E C -1.641 175.088 176.600 0.215 0.000 0.887 159 E CA -0.739 55.853 56.400 0.320 0.000 0.777 159 E CB 1.939 31.827 29.700 0.314 0.000 1.205 159 E HN 0.402 nan 8.360 nan 0.000 0.414 160 F N 4.859 124.767 119.950 -0.070 0.000 2.543 160 F HA 0.088 4.615 4.527 -0.000 0.000 0.375 160 F C 0.700 176.431 175.800 -0.116 0.000 1.075 160 F CA 0.770 58.556 58.000 -0.356 0.000 1.225 160 F CB 0.695 39.435 39.000 -0.432 0.000 1.099 160 F HN 0.564 nan 8.300 nan 0.000 0.561 161 D N 2.179 122.182 120.400 -0.663 0.000 2.480 161 D HA 0.156 4.796 4.640 -0.000 0.000 0.276 161 D C 1.259 177.235 176.300 -0.539 0.000 1.294 161 D CA 0.613 54.382 54.000 -0.385 0.000 0.829 161 D CB -0.009 40.744 40.800 -0.078 0.000 1.242 161 D HN 0.815 nan 8.370 nan 0.000 0.513 162 G N 0.574 108.798 108.800 -0.960 0.000 2.241 162 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 162 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 162 G C 0.012 174.703 174.900 -0.348 0.000 0.998 162 G CA 0.128 44.838 45.100 -0.649 0.000 0.621 162 G HN 0.410 nan 8.290 nan 0.000 0.519 163 E N 1.242 121.240 120.200 -0.336 0.000 2.384 163 E HA 0.330 4.679 4.350 -0.000 0.000 0.266 163 E C 0.225 176.674 176.600 -0.253 0.000 1.012 163 E CA -0.007 56.167 56.400 -0.376 0.000 0.901 163 E CB 0.449 29.653 29.700 -0.826 0.000 0.967 163 E HN 0.262 nan 8.360 nan 0.000 0.435 164 Q N 1.934 121.634 119.800 -0.166 0.000 2.205 164 Q HA 0.261 4.601 4.340 -0.000 0.000 0.249 164 Q C -0.722 175.246 176.000 -0.053 0.000 0.948 164 Q CA -0.249 55.514 55.803 -0.067 0.000 0.895 164 Q CB 1.814 30.531 28.738 -0.035 0.000 1.249 164 Q HN 0.491 nan 8.270 nan 0.000 0.458 165 Q N 2.063 121.856 119.800 -0.012 0.000 2.269 165 Q HA 0.368 4.708 4.340 -0.000 0.000 0.263 165 Q C -2.445 173.554 176.000 -0.001 0.000 0.983 165 Q CA -1.698 54.088 55.803 -0.029 0.000 0.777 165 Q CB 1.736 30.385 28.738 -0.148 0.000 1.273 165 Q HN 0.303 nan 8.270 nan 0.000 0.440 166 P HA 0.026 nan 4.420 nan 0.000 0.271 166 P C -0.423 176.907 177.300 0.051 0.000 1.226 166 P CA -0.124 62.991 63.100 0.025 0.000 0.765 166 P CB 0.606 32.315 31.700 0.014 0.000 0.835 167 L N 4.718 125.990 121.223 0.082 0.000 2.382 167 L HA 0.143 4.483 4.340 -0.000 0.000 0.259 167 L C 0.077 177.075 176.870 0.213 0.000 1.291 167 L CA -0.180 54.761 54.840 0.169 0.000 1.176 167 L CB -0.445 41.711 42.059 0.161 0.000 1.373 167 L HN 0.227 nan 8.230 nan 0.000 0.426 168 V N 1.270 121.271 119.914 0.144 0.000 3.007 168 V HA 0.664 4.784 4.120 -0.000 0.000 0.311 168 V C -2.658 173.392 176.094 -0.072 0.000 1.120 168 V CA -2.450 59.814 62.300 -0.061 0.000 0.980 168 V CB 1.589 33.359 31.823 -0.089 0.000 1.033 168 V HN 0.273 nan 8.190 nan 0.000 0.429 169 P HA 0.262 nan 4.420 nan 0.000 0.268 169 P C -0.143 177.097 177.300 -0.100 0.000 1.205 169 P CA 0.114 63.106 63.100 -0.180 0.000 0.771 169 P CB 0.561 32.058 31.700 -0.339 0.000 0.858 170 D N 0.288 120.638 120.400 -0.083 0.000 2.183 170 D HA -0.024 4.616 4.640 -0.000 0.000 0.203 170 D C 0.071 176.324 176.300 -0.078 0.000 0.969 170 D CA 1.350 55.311 54.000 -0.066 0.000 0.842 170 D CB 0.051 40.829 40.800 -0.037 0.000 0.957 170 D HN 0.442 nan 8.370 nan 0.000 0.484 171 W N 0.856 121.874 121.300 -0.470 0.000 3.256 171 W HA 0.317 4.976 4.660 -0.001 0.000 0.324 171 W C -1.563 174.819 176.519 -0.227 0.000 1.196 171 W CA -0.889 56.258 57.345 -0.331 0.000 1.206 171 W CB 1.184 30.424 29.460 -0.367 0.000 1.385 171 W HN -0.353 nan 8.180 nan 0.000 0.522 172 K N 4.456 124.232 120.400 -1.040 0.000 2.477 172 K HA 0.979 5.299 4.320 -0.000 0.000 0.255 172 K C -0.233 175.391 176.600 -1.628 0.000 0.952 172 K CA -0.525 55.083 56.287 -1.131 0.000 0.826 172 K CB 2.451 34.650 32.500 -0.501 0.000 1.331 172 K HN 0.937 nan 8.250 nan 0.000 0.437 173 G N 0.531 108.635 108.800 -1.159 0.000 2.534 173 G HA2 0.080 4.040 3.960 -0.000 0.000 0.142 173 G HA3 0.080 4.040 3.960 -0.000 0.000 0.142 173 G C -2.220 172.694 174.900 0.024 0.000 1.178 173 G CA -0.608 44.169 45.100 -0.539 0.000 1.037 173 G HN 0.611 nan 8.290 nan 0.000 0.474 174 Y N 1.281 121.702 120.300 0.202 0.000 2.344 174 Y HA 0.706 5.255 4.550 -0.001 0.000 0.328 174 Y C -0.658 175.436 175.900 0.323 0.000 1.067 174 Y CA -0.685 57.553 58.100 0.229 0.000 1.247 174 Y CB 2.092 40.564 38.460 0.020 0.000 1.113 174 Y HN 0.555 nan 8.280 nan 0.000 0.465 175 Q N 8.488 128.377 119.800 0.148 0.000 2.464 175 Q HA 0.515 4.855 4.340 -0.000 0.000 0.256 175 Q C -2.962 172.919 176.000 -0.198 0.000 1.020 175 Q CA -2.533 53.285 55.803 0.025 0.000 0.716 175 Q CB 1.726 30.447 28.738 -0.029 0.000 1.230 175 Q HN 0.322 nan 8.270 nan 0.000 0.494 176 P HA 0.013 nan 4.420 nan 0.000 0.268 176 P C -0.559 176.575 177.300 -0.276 0.000 1.204 176 P CA 0.124 63.091 63.100 -0.222 0.000 0.768 176 P CB 0.543 32.187 31.700 -0.093 0.000 0.842 177 L N 5.114 126.104 121.223 -0.389 0.000 2.417 177 L HA 0.279 4.618 4.340 -0.000 0.000 0.268 177 L C -1.592 175.082 176.870 -0.327 0.000 1.158 177 L CA -1.772 52.730 54.840 -0.562 0.000 0.819 177 L CB -0.245 41.406 42.059 -0.679 0.000 1.112 177 L HN 0.260 nan 8.230 nan 0.000 0.458 178 P HA 0.111 nan 4.420 nan 0.000 0.274 178 P C -0.377 176.859 177.300 -0.108 0.000 1.264 178 P CA -0.434 62.593 63.100 -0.123 0.000 0.795 178 P CB 0.540 32.213 31.700 -0.046 0.000 1.064 179 E N 0.000 120.163 120.200 -0.062 0.000 2.725 179 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 179 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 179 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440