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 2pqs_1_C DATA FIRST_RESID 0 DATA SEQUENCE VcTEPLGLKD NTIPNKQITA SSYYKTWGLS AFSWFPYYAR LDNQGKFNAW DATA SEQUENCE TAQTNSASEW LQIDLGSQKR VTGIITQGAR DFGHIQYVAA YRVAYGDDGV DATA SEQUENCE TWTEYKDPGA SESKIFPGNM DNNSHKKNIF ETPFQARFVR IQPVAWHNRI DATA SEQUENCE TLRVELLGc 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.081 176.094 -0.021 0.000 1.182 0 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 0 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 1 c N 6.246 124.830 118.600 -0.027 0.000 2.842 1 c HA 0.679 5.250 4.570 0.001 0.000 0.311 1 c C 0.883 174.942 174.090 -0.051 0.000 1.312 1 c CA 0.557 56.865 56.329 -0.035 0.000 1.651 1 c CB -1.109 41.382 42.510 -0.032 0.000 1.826 1 c HN 1.100 nan 8.230 nan 0.000 0.491 2 T N -0.455 114.068 114.554 -0.051 0.000 3.516 2 T HA 0.408 4.759 4.350 0.001 0.000 0.245 2 T C -0.442 174.224 174.700 -0.057 0.000 1.077 2 T CA -0.232 61.828 62.100 -0.067 0.000 1.222 2 T CB -0.174 68.654 68.868 -0.067 0.000 1.045 2 T HN 0.748 nan 8.240 nan 0.000 0.585 3 E N 1.987 122.156 120.200 -0.050 0.000 2.214 3 E HA 0.407 4.758 4.350 0.001 0.000 0.274 3 E C -2.793 173.782 176.600 -0.042 0.000 0.977 3 E CA -2.814 53.562 56.400 -0.040 0.000 0.827 3 E CB 1.134 30.816 29.700 -0.031 0.000 1.130 3 E HN 0.174 nan 8.360 nan 0.000 0.394 4 P HA -0.057 nan 4.420 nan 0.000 0.261 4 P C -0.062 177.222 177.300 -0.028 0.000 1.183 4 P CA 0.529 63.610 63.100 -0.032 0.000 0.761 4 P CB 0.386 32.072 31.700 -0.022 0.000 0.785 5 L N 2.470 123.676 121.223 -0.028 0.000 2.599 5 L HA 0.179 4.520 4.340 0.001 0.000 0.230 5 L C 1.511 178.372 176.870 -0.015 0.000 1.141 5 L CA 0.842 55.668 54.840 -0.023 0.000 0.877 5 L CB -0.552 41.494 42.059 -0.022 0.000 1.009 5 L HN 0.735 nan 8.230 nan 0.000 0.447 6 G N -1.594 107.200 108.800 -0.011 0.000 2.183 6 G HA2 -0.205 3.755 3.960 0.001 0.000 0.168 6 G HA3 -0.205 3.755 3.960 0.001 0.000 0.168 6 G C 0.646 175.550 174.900 0.008 0.000 1.008 6 G CA -0.326 44.772 45.100 -0.003 0.000 0.677 6 G HN 0.019 nan 8.290 nan 0.000 0.498 7 L N 1.027 122.256 121.223 0.011 0.000 2.007 7 L HA 0.178 4.519 4.340 0.001 0.000 0.205 7 L C 2.721 179.612 176.870 0.035 0.000 1.073 7 L CA 2.605 57.462 54.840 0.028 0.000 0.744 7 L CB -1.225 40.850 42.059 0.026 0.000 0.898 7 L HN 0.446 nan 8.230 nan 0.000 0.435 8 K N 0.416 120.828 120.400 0.020 0.000 2.057 8 K HA -0.204 4.117 4.320 0.001 0.000 0.207 8 K C 1.250 177.866 176.600 0.026 0.000 1.049 8 K CA 1.883 58.185 56.287 0.025 0.000 0.931 8 K CB -0.015 32.492 32.500 0.012 0.000 0.714 8 K HN 0.436 nan 8.250 nan 0.000 0.440 9 D N -0.654 119.757 120.400 0.017 0.000 2.328 9 D HA -0.060 4.581 4.640 0.001 0.000 0.226 9 D C -0.096 176.213 176.300 0.015 0.000 1.066 9 D CA 0.093 54.101 54.000 0.015 0.000 0.861 9 D CB -0.131 40.673 40.800 0.007 0.000 0.912 9 D HN 0.223 nan 8.370 nan 0.000 0.521 10 N N -0.774 117.939 118.700 0.023 0.000 2.863 10 N HA -0.248 4.493 4.740 0.001 0.000 0.245 10 N C 1.056 176.570 175.510 0.007 0.000 1.001 10 N CA 1.479 54.542 53.050 0.022 0.000 0.901 10 N CB -1.856 36.644 38.487 0.023 0.000 1.124 10 N HN 0.604 nan 8.380 nan 0.000 0.582 11 T N -1.459 113.097 114.554 0.002 0.000 2.849 11 T HA -0.015 4.335 4.350 0.001 0.000 0.270 11 T C 1.036 175.730 174.700 -0.010 0.000 1.066 11 T CA 0.720 62.816 62.100 -0.006 0.000 1.130 11 T CB -0.031 68.832 68.868 -0.009 0.000 0.864 11 T HN 0.363 nan 8.240 nan 0.000 0.481 12 I N 4.556 125.124 120.570 -0.004 0.000 2.322 12 I HA 0.261 4.432 4.170 0.001 0.000 0.292 12 I C -2.013 174.101 176.117 -0.005 0.000 1.060 12 I CA -2.684 58.612 61.300 -0.006 0.000 1.309 12 I CB 0.906 38.909 38.000 0.005 0.000 1.415 12 I HN 0.102 nan 8.210 nan 0.000 0.492 13 P HA 0.068 nan 4.420 nan 0.000 0.269 13 P C -0.087 177.178 177.300 -0.058 0.000 1.215 13 P CA -0.203 62.869 63.100 -0.047 0.000 0.780 13 P CB 0.761 32.427 31.700 -0.058 0.000 0.898 14 N N 2.217 120.836 118.700 -0.136 0.000 2.137 14 N HA -0.175 4.566 4.740 0.001 0.000 0.190 14 N C 1.400 176.811 175.510 -0.165 0.000 1.017 14 N CA 1.515 54.426 53.050 -0.231 0.000 0.859 14 N CB -0.539 37.461 38.487 -0.811 0.000 1.002 14 N HN 0.542 nan 8.380 nan 0.000 0.428 15 K N 0.745 121.045 120.400 -0.166 0.000 2.218 15 K HA -0.129 4.191 4.320 0.001 0.000 0.205 15 K C 1.492 178.099 176.600 0.012 0.000 1.046 15 K CA 0.976 57.216 56.287 -0.078 0.000 0.933 15 K CB -0.102 32.356 32.500 -0.070 0.000 0.728 15 K HN 0.380 nan 8.250 nan 0.000 0.454 16 Q N 0.151 119.962 119.800 0.017 0.000 2.360 16 Q HA 0.169 4.509 4.340 0.001 0.000 0.202 16 Q C -0.235 175.824 176.000 0.099 0.000 0.915 16 Q CA 0.114 55.952 55.803 0.057 0.000 0.943 16 Q CB 0.404 29.149 28.738 0.012 0.000 1.064 16 Q HN 0.262 nan 8.270 nan 0.000 0.511 17 I N 1.104 121.739 120.570 0.109 0.000 2.389 17 I HA 0.288 4.459 4.170 0.001 0.000 0.288 17 I C -0.043 176.147 176.117 0.122 0.000 0.999 17 I CA -0.560 60.810 61.300 0.118 0.000 1.129 17 I CB 1.754 39.829 38.000 0.124 0.000 1.288 17 I HN -0.053 nan 8.210 nan 0.000 0.444 18 T N 2.371 116.988 114.554 0.105 0.000 2.804 18 T HA 0.956 5.306 4.350 0.001 0.000 0.290 18 T C -0.666 173.991 174.700 -0.072 0.000 1.099 18 T CA -0.933 61.221 62.100 0.090 0.000 1.011 18 T CB 2.465 71.469 68.868 0.227 0.000 1.291 18 T HN 0.723 nan 8.240 nan 0.000 0.523 19 A N 0.233 122.927 122.820 -0.211 0.000 2.610 19 A HA 0.713 5.034 4.320 0.001 0.000 0.291 19 A C 1.053 178.026 177.584 -1.019 0.000 1.086 19 A CA -0.127 51.476 52.037 -0.723 0.000 0.677 19 A CB 0.811 19.284 19.000 -0.877 0.000 1.278 19 A HN 1.480 nan 8.150 nan 0.000 0.414 20 S N 0.179 114.819 115.700 -1.766 0.000 2.383 20 S HA 0.111 4.582 4.470 0.001 0.000 0.229 20 S C 0.919 175.251 174.600 -0.446 0.000 1.030 20 S CA 1.636 59.040 58.200 -1.327 0.000 1.002 20 S CB -0.681 61.754 63.200 -1.275 0.000 0.829 20 S HN 2.483 nan 8.310 nan 0.000 0.467 21 S N -0.736 114.842 115.700 -0.204 0.000 2.656 21 S HA 0.626 5.097 4.470 0.001 0.000 0.265 21 S C -1.497 173.265 174.600 0.269 0.000 1.132 21 S CA -0.876 57.291 58.200 -0.054 0.000 0.819 21 S CB 0.612 63.733 63.200 -0.131 0.000 1.119 21 S HN 0.999 nan 8.310 nan 0.000 0.476 22 Y N -1.373 119.005 120.300 0.130 0.000 2.609 22 Y HA 0.800 5.351 4.550 0.001 0.000 0.336 22 Y C -1.171 174.742 175.900 0.021 0.000 1.129 22 Y CA -1.580 56.608 58.100 0.146 0.000 1.040 22 Y CB 0.216 38.823 38.460 0.245 0.000 1.310 22 Y HN 0.907 nan 8.280 nan 0.000 0.460 23 Y N 2.169 122.487 120.300 0.029 0.000 2.298 23 Y HA 0.620 5.171 4.550 0.002 0.000 0.329 23 Y C -0.681 175.341 175.900 0.202 0.000 1.293 23 Y CA -0.678 57.404 58.100 -0.031 0.000 1.388 23 Y CB 1.206 39.512 38.460 -0.257 0.000 1.309 23 Y HN 0.679 nan 8.280 nan 0.000 0.544 24 K N 2.908 123.017 120.400 -0.484 0.000 2.637 24 K HA 0.225 4.546 4.320 0.001 0.000 0.248 24 K C -1.234 175.177 176.600 -0.314 0.000 0.971 24 K CA -0.649 55.533 56.287 -0.174 0.000 0.858 24 K CB 1.582 33.989 32.500 -0.155 0.000 1.170 24 K HN 0.598 nan 8.250 nan 0.000 0.443 25 T N 2.798 117.464 114.554 0.186 0.000 2.867 25 T HA -0.058 4.292 4.350 0.001 0.000 0.297 25 T C 0.099 174.877 174.700 0.129 0.000 0.989 25 T CA 0.337 62.504 62.100 0.112 0.000 1.159 25 T CB -0.009 68.956 68.868 0.162 0.000 0.928 25 T HN 0.552 nan 8.240 nan 0.000 0.538 26 W N 1.932 123.328 121.300 0.160 0.000 6.170 26 W HA -0.247 4.414 4.660 0.002 0.000 0.394 26 W C 1.160 177.694 176.519 0.024 0.000 1.480 26 W CA 0.970 58.377 57.345 0.103 0.000 1.027 26 W CB -2.476 27.085 29.460 0.168 0.000 2.638 26 W HN 1.412 nan 8.180 nan 0.000 1.547 27 G N -0.323 108.534 108.800 0.094 0.000 2.595 27 G HA2 -0.307 3.653 3.960 0.001 0.000 0.297 27 G HA3 -0.307 3.653 3.960 0.001 0.000 0.297 27 G C 0.304 175.217 174.900 0.023 0.000 1.181 27 G CA 0.610 45.715 45.100 0.009 0.000 0.963 27 G HN 0.945 nan 8.290 nan 0.000 0.541 28 L N -0.046 121.185 121.223 0.014 0.000 3.290 28 L HA -0.190 4.151 4.340 0.001 0.000 0.575 28 L C 1.792 178.594 176.870 -0.112 0.000 1.005 28 L CA 0.800 55.592 54.840 -0.080 0.000 1.235 28 L CB -1.186 40.789 42.059 -0.140 0.000 1.196 28 L HN 1.081 nan 8.230 nan 0.000 0.640 29 S N 2.411 118.057 115.700 -0.091 0.000 2.374 29 S HA -0.226 4.245 4.470 0.001 0.000 0.227 29 S C 1.930 176.470 174.600 -0.101 0.000 1.037 29 S CA 1.855 60.026 58.200 -0.048 0.000 1.024 29 S CB 0.074 63.282 63.200 0.014 0.000 0.861 29 S HN 0.838 nan 8.310 nan 0.000 0.456 30 A N -0.061 122.648 122.820 -0.184 0.000 2.076 30 A HA 0.100 4.420 4.320 0.001 0.000 0.220 30 A C 1.339 178.801 177.584 -0.203 0.000 1.160 30 A CA 0.847 52.760 52.037 -0.206 0.000 0.653 30 A CB -0.643 18.150 19.000 -0.345 0.000 0.801 30 A HN 0.709 nan 8.150 nan 0.000 0.455 31 F N 1.066 120.784 119.950 -0.386 0.000 2.983 31 F HA 0.150 4.678 4.527 0.001 0.000 0.307 31 F C 0.694 176.197 175.800 -0.495 0.000 1.218 31 F CA -0.501 57.044 58.000 -0.759 0.000 1.323 31 F CB 0.322 39.062 39.000 -0.433 0.000 0.989 31 F HN 0.181 nan 8.300 nan 0.000 0.509 32 S N -1.409 114.081 115.700 -0.349 0.000 2.525 32 S HA 0.199 4.669 4.470 0.001 0.000 0.278 32 S C -0.758 173.577 174.600 -0.441 0.000 1.234 32 S CA -0.673 57.311 58.200 -0.359 0.000 1.058 32 S CB 0.690 63.446 63.200 -0.739 0.000 0.983 32 S HN 0.327 nan 8.310 nan 0.000 0.495 33 W N 2.948 124.175 121.300 -0.122 0.000 1.664 33 W HA 0.397 5.058 4.660 0.001 0.000 0.428 33 W C -0.479 175.936 176.519 -0.173 0.000 0.726 33 W CA -1.659 55.717 57.345 0.050 0.000 1.774 33 W CB -1.098 28.433 29.460 0.118 0.000 1.801 33 W HN 0.568 nan 8.180 nan 0.000 0.243 34 F N 4.382 123.997 119.950 -0.559 0.000 2.642 34 F HA -0.099 4.428 4.527 0.001 0.000 0.371 34 F C -0.369 175.033 175.800 -0.664 0.000 1.120 34 F CA -1.137 56.168 58.000 -1.158 0.000 1.331 34 F CB 0.309 37.925 39.000 -2.307 0.000 1.044 34 F HN 0.098 nan 8.300 nan 0.000 0.594 35 P HA -0.243 nan 4.420 nan 0.000 0.218 35 P C 0.778 178.017 177.300 -0.103 0.000 1.148 35 P CA 1.792 64.779 63.100 -0.187 0.000 0.822 35 P CB -0.391 31.113 31.700 -0.328 0.000 0.784 36 Y N -3.881 116.384 120.300 -0.058 0.000 2.553 36 Y HA 0.094 4.644 4.550 0.001 0.000 0.303 36 Y C 1.376 177.397 175.900 0.203 0.000 1.194 36 Y CA -0.209 57.894 58.100 0.005 0.000 1.305 36 Y CB -1.639 36.780 38.460 -0.068 0.000 1.045 36 Y HN -0.122 nan 8.280 nan 0.000 0.514 37 Y N 0.771 121.147 120.300 0.126 0.000 2.462 37 Y HA 0.470 5.021 4.550 0.001 0.000 0.261 37 Y C 1.614 177.628 175.900 0.191 0.000 1.146 37 Y CA -1.012 57.191 58.100 0.173 0.000 1.283 37 Y CB -0.354 38.202 38.460 0.161 0.000 1.090 37 Y HN 0.244 nan 8.280 nan 0.000 0.526 38 A N 1.338 124.363 122.820 0.341 0.000 2.900 38 A HA 0.186 4.507 4.320 0.001 0.000 0.246 38 A C 0.475 178.165 177.584 0.177 0.000 1.725 38 A CA -0.150 52.050 52.037 0.271 0.000 1.400 38 A CB -1.118 18.027 19.000 0.241 0.000 0.973 38 A HN 0.218 nan 8.150 nan 0.000 0.635 39 R N -0.163 120.441 120.500 0.173 0.000 2.393 39 R HA 0.436 4.777 4.340 0.001 0.000 0.310 39 R C -0.562 175.782 176.300 0.072 0.000 0.968 39 R CA -0.954 55.212 56.100 0.110 0.000 0.867 39 R CB 1.500 31.872 30.300 0.119 0.000 1.124 39 R HN 0.416 nan 8.270 nan 0.000 0.450 40 L N 3.780 125.014 121.223 0.019 0.000 2.593 40 L HA -0.144 4.196 4.340 0.001 0.000 0.287 40 L C 0.072 176.955 176.870 0.021 0.000 1.243 40 L CA 1.353 56.174 54.840 -0.032 0.000 0.890 40 L CB -0.022 41.962 42.059 -0.125 0.000 1.134 40 L HN 0.754 nan 8.230 nan 0.000 0.502 41 D N 1.091 121.527 120.400 0.061 0.000 3.059 41 D HA -0.256 4.385 4.640 0.001 0.000 0.220 41 D C 0.067 176.410 176.300 0.072 0.000 1.169 41 D CA 0.893 54.958 54.000 0.108 0.000 0.902 41 D CB -1.205 39.672 40.800 0.129 0.000 1.116 41 D HN 0.724 nan 8.370 nan 0.000 0.417 42 N N 1.462 120.203 118.700 0.067 0.000 2.454 42 N HA -0.022 4.719 4.740 0.001 0.000 0.260 42 N C 0.023 175.552 175.510 0.031 0.000 1.218 42 N CA 0.714 53.794 53.050 0.051 0.000 0.904 42 N CB 0.540 39.070 38.487 0.071 0.000 1.065 42 N HN 0.026 nan 8.380 nan 0.000 0.462 43 Q N 1.467 121.270 119.800 0.005 0.000 2.241 43 Q HA 0.723 5.064 4.340 0.001 0.000 0.262 43 Q C 0.493 176.466 176.000 -0.046 0.000 1.014 43 Q CA -0.628 55.169 55.803 -0.010 0.000 0.885 43 Q CB 1.492 30.226 28.738 -0.006 0.000 1.311 43 Q HN 0.864 nan 8.270 nan 0.000 0.461 44 G N 0.380 109.146 108.800 -0.056 0.000 2.384 44 G HA2 -0.145 3.816 3.960 0.001 0.000 0.668 44 G HA3 -0.145 3.816 3.960 0.001 0.000 0.668 44 G C 0.014 174.830 174.900 -0.140 0.000 1.280 44 G CA -0.406 44.641 45.100 -0.088 0.000 0.992 44 G HN 0.409 nan 8.290 nan 0.000 0.512 45 K N -0.862 119.422 120.400 -0.194 0.000 2.076 45 K HA 0.140 4.461 4.320 0.001 0.000 0.204 45 K C 0.608 176.729 176.600 -0.798 0.000 1.051 45 K CA 1.308 57.345 56.287 -0.417 0.000 0.949 45 K CB 0.100 32.331 32.500 -0.448 0.000 0.726 45 K HN 0.295 nan 8.250 nan 0.000 0.443 46 F N 2.509 122.081 119.950 -0.631 0.000 2.550 46 F HA 0.153 4.681 4.527 0.001 0.000 0.312 46 F C 0.539 175.952 175.800 -0.645 0.000 1.256 46 F CA -1.009 56.293 58.000 -1.162 0.000 1.182 46 F CB 0.023 38.320 39.000 -1.171 0.000 1.383 46 F HN 0.018 nan 8.300 nan 0.000 0.541 47 N N 0.947 119.527 118.700 -0.200 0.000 2.346 47 N HA 0.420 5.161 4.740 0.001 0.000 0.225 47 N C -0.146 175.485 175.510 0.201 0.000 1.144 47 N CA 0.194 53.222 53.050 -0.036 0.000 0.837 47 N CB 0.337 38.815 38.487 -0.015 0.000 1.069 47 N HN 0.320 nan 8.380 nan 0.000 0.487 48 A N -0.540 122.538 122.820 0.431 0.000 2.564 48 A HA 0.487 4.807 4.320 0.001 0.000 0.291 48 A C -2.246 175.728 177.584 0.649 0.000 1.102 48 A CA -1.036 51.301 52.037 0.501 0.000 0.660 48 A CB 0.406 19.636 19.000 0.383 0.000 1.283 48 A HN 0.307 nan 8.150 nan 0.000 0.430 49 W N 1.211 122.689 121.300 0.297 0.000 2.351 49 W HA 0.687 5.347 4.660 0.000 0.000 0.311 49 W C -0.822 175.762 176.519 0.109 0.000 1.168 49 W CA 0.221 57.688 57.345 0.204 0.000 1.200 49 W CB 1.492 31.003 29.460 0.085 0.000 1.221 49 W HN 0.613 nan 8.180 nan 0.000 0.519 50 T N 5.507 119.546 114.554 -0.857 0.000 2.881 50 T HA 0.622 4.973 4.350 0.001 0.000 0.290 50 T C -0.190 173.747 174.700 -1.271 0.000 1.000 50 T CA -0.499 60.926 62.100 -1.126 0.000 0.978 50 T CB 1.243 69.546 68.868 -0.941 0.000 0.997 50 T HN 0.624 nan 8.240 nan 0.000 0.443 51 A N 2.341 124.330 122.820 -1.384 0.000 2.425 51 A HA 0.273 4.593 4.320 0.001 0.000 0.242 51 A C 1.530 178.909 177.584 -0.341 0.000 1.077 51 A CA -0.212 51.399 52.037 -0.709 0.000 0.781 51 A CB 0.194 18.845 19.000 -0.582 0.000 1.020 51 A HN 1.018 nan 8.150 nan 0.000 0.494 52 Q N 0.627 120.342 119.800 -0.141 0.000 2.230 52 Q HA 0.002 4.343 4.340 0.001 0.000 0.202 52 Q C 0.028 175.992 176.000 -0.060 0.000 0.963 52 Q CA 1.564 57.346 55.803 -0.035 0.000 0.866 52 Q CB -0.054 28.607 28.738 -0.129 0.000 0.931 52 Q HN 0.538 nan 8.270 nan 0.000 0.452 53 T N 1.404 115.863 114.554 -0.159 0.000 2.893 53 T HA 0.302 4.653 4.350 0.001 0.000 0.291 53 T C -0.778 173.741 174.700 -0.301 0.000 1.028 53 T CA -0.838 61.160 62.100 -0.171 0.000 0.995 53 T CB 1.376 70.174 68.868 -0.118 0.000 1.051 53 T HN 0.145 nan 8.240 nan 0.000 0.470 54 N N 2.748 121.257 118.700 -0.320 0.000 3.298 54 N HA 0.193 4.933 4.740 0.001 0.000 0.292 54 N C 0.035 175.336 175.510 -0.348 0.000 1.271 54 N CA -0.128 52.583 53.050 -0.565 0.000 1.184 54 N CB 0.383 38.604 38.487 -0.443 0.000 1.452 54 N HN 0.661 nan 8.380 nan 0.000 0.534 55 S N -1.088 114.435 115.700 -0.294 0.000 2.739 55 S HA 0.660 5.131 4.470 0.001 0.000 0.306 55 S C 1.017 175.633 174.600 0.027 0.000 1.115 55 S CA -0.689 57.492 58.200 -0.032 0.000 0.985 55 S CB 1.928 65.122 63.200 -0.011 0.000 1.133 55 S HN 0.189 nan 8.310 nan 0.000 0.541 56 A N 0.437 123.374 122.820 0.195 0.000 2.238 56 A HA 0.312 4.633 4.320 0.001 0.000 0.208 56 A C 1.443 179.126 177.584 0.166 0.000 1.177 56 A CA 0.323 52.507 52.037 0.246 0.000 0.804 56 A CB -0.688 18.449 19.000 0.228 0.000 0.823 56 A HN 0.708 nan 8.150 nan 0.000 0.482 57 S N 0.774 116.543 115.700 0.115 0.000 2.575 57 S HA 0.141 4.612 4.470 0.001 0.000 0.237 57 S C 0.024 174.711 174.600 0.146 0.000 0.975 57 S CA -0.350 57.933 58.200 0.138 0.000 0.960 57 S CB 0.047 63.316 63.200 0.115 0.000 0.822 57 S HN 0.521 nan 8.310 nan 0.000 0.472 58 E N 2.222 122.466 120.200 0.073 0.000 2.319 58 E HA 0.329 4.679 4.350 0.001 0.000 0.268 58 E C -0.312 176.350 176.600 0.104 0.000 1.050 58 E CA -0.371 56.014 56.400 -0.024 0.000 0.878 58 E CB 0.885 30.572 29.700 -0.022 0.000 1.066 58 E HN 0.486 nan 8.360 nan 0.000 0.406 59 W N 1.125 122.454 121.300 0.049 0.000 3.248 59 W HA 0.472 5.132 4.660 0.001 0.000 0.311 59 W C -1.825 174.472 176.519 -0.370 0.000 1.258 59 W CA -0.948 56.333 57.345 -0.107 0.000 1.191 59 W CB 0.344 29.691 29.460 -0.187 0.000 1.389 59 W HN 0.301 nan 8.180 nan 0.000 0.561 60 L N 2.697 123.830 121.223 -0.149 0.000 2.313 60 L HA 0.450 4.791 4.340 0.001 0.000 0.283 60 L C -0.302 176.579 176.870 0.018 0.000 1.013 60 L CA -0.418 54.158 54.840 -0.440 0.000 0.816 60 L CB 1.796 43.518 42.059 -0.562 0.000 1.236 60 L HN 0.545 nan 8.230 nan 0.000 0.419 61 Q N 5.061 124.949 119.800 0.147 0.000 2.322 61 Q HA 0.599 4.939 4.340 0.001 0.000 0.265 61 Q C -1.564 174.552 176.000 0.193 0.000 0.985 61 Q CA -0.527 55.414 55.803 0.229 0.000 0.849 61 Q CB 1.430 30.383 28.738 0.358 0.000 1.274 61 Q HN 0.771 nan 8.270 nan 0.000 0.449 62 I N 3.338 124.031 120.570 0.206 0.000 2.355 62 I HA 0.214 4.385 4.170 0.001 0.000 0.288 62 I C -0.761 175.455 176.117 0.165 0.000 0.999 62 I CA -0.796 60.597 61.300 0.156 0.000 1.163 62 I CB 1.603 39.666 38.000 0.105 0.000 1.316 62 I HN 0.596 nan 8.210 nan 0.000 0.454 63 D N 7.006 127.457 120.400 0.085 0.000 2.428 63 D HA 0.238 4.879 4.640 0.001 0.000 0.221 63 D C 0.840 177.021 176.300 -0.199 0.000 1.123 63 D CA -0.242 53.648 54.000 -0.183 0.000 0.869 63 D CB 1.043 41.787 40.800 -0.093 0.000 1.032 63 D HN 0.451 nan 8.370 nan 0.000 0.506 64 L N 3.186 124.274 121.223 -0.225 0.000 2.353 64 L HA 0.039 4.380 4.340 0.001 0.000 0.220 64 L C 2.023 178.800 176.870 -0.154 0.000 1.133 64 L CA 1.000 55.759 54.840 -0.136 0.000 0.798 64 L CB -0.410 41.593 42.059 -0.094 0.000 0.922 64 L HN 0.789 nan 8.230 nan 0.000 0.445 65 G N -0.693 107.959 108.800 -0.247 0.000 2.659 65 G HA2 -0.294 3.666 3.960 0.001 0.000 0.212 65 G HA3 -0.294 3.666 3.960 0.001 0.000 0.212 65 G C 0.339 175.143 174.900 -0.159 0.000 1.226 65 G CA 0.174 45.169 45.100 -0.175 0.000 0.739 65 G HN 0.492 nan 8.290 nan 0.000 0.528 66 S N 0.153 115.776 115.700 -0.128 0.000 2.667 66 S HA 0.743 5.214 4.470 0.001 0.000 0.292 66 S C -0.575 173.980 174.600 -0.075 0.000 1.126 66 S CA -0.510 57.639 58.200 -0.085 0.000 0.881 66 S CB 2.082 65.252 63.200 -0.051 0.000 1.132 66 S HN 0.555 nan 8.310 nan 0.000 0.492 67 Q N 1.086 120.864 119.800 -0.037 0.000 2.311 67 Q HA 0.319 4.660 4.340 0.001 0.000 0.272 67 Q C -0.429 175.566 176.000 -0.009 0.000 1.012 67 Q CA 0.235 56.032 55.803 -0.009 0.000 0.891 67 Q CB 0.581 29.328 28.738 0.015 0.000 1.201 67 Q HN 0.441 nan 8.270 nan 0.000 0.391 68 K N 2.405 122.805 120.400 -0.000 0.000 2.433 68 K HA 0.502 4.822 4.320 0.001 0.000 0.252 68 K C -0.677 175.914 176.600 -0.016 0.000 1.015 68 K CA -0.960 55.319 56.287 -0.013 0.000 0.860 68 K CB 1.593 34.079 32.500 -0.024 0.000 1.359 68 K HN 0.441 nan 8.250 nan 0.000 0.452 69 R N 0.722 121.197 120.500 -0.042 0.000 2.229 69 R HA 0.380 4.720 4.340 0.001 0.000 0.328 69 R C -0.531 175.684 176.300 -0.141 0.000 1.009 69 R CA -0.546 55.507 56.100 -0.079 0.000 0.864 69 R CB 1.003 31.269 30.300 -0.057 0.000 1.085 69 R HN 0.179 nan 8.270 nan 0.000 0.453 70 V N 2.937 122.672 119.914 -0.298 0.000 2.357 70 V HA 0.170 4.291 4.120 0.001 0.000 0.284 70 V C 1.030 176.910 176.094 -0.355 0.000 1.018 70 V CA -0.429 61.653 62.300 -0.364 0.000 0.841 70 V CB 1.336 32.845 31.823 -0.525 0.000 0.991 70 V HN 0.992 nan 8.190 nan 0.000 0.437 71 T N 0.415 114.867 114.554 -0.171 0.000 2.990 71 T HA 0.494 4.845 4.350 0.001 0.000 0.250 71 T C 0.684 175.157 174.700 -0.378 0.000 1.041 71 T CA 0.499 62.528 62.100 -0.119 0.000 1.010 71 T CB 0.729 69.531 68.868 -0.111 0.000 1.003 71 T HN 0.985 nan 8.240 nan 0.000 0.499 72 G N 0.344 108.805 108.800 -0.565 0.000 2.600 72 G HA2 0.639 4.599 3.960 0.001 0.000 0.293 72 G HA3 0.639 4.599 3.960 0.001 0.000 0.293 72 G C -2.287 172.226 174.900 -0.645 0.000 1.408 72 G CA -0.778 43.755 45.100 -0.946 0.000 0.782 72 G HN 0.465 nan 8.290 nan 0.000 0.482 73 I N -0.610 119.636 120.570 -0.539 0.000 2.841 73 I HA 0.754 4.924 4.170 0.001 0.000 0.298 73 I C -2.013 174.005 176.117 -0.164 0.000 1.304 73 I CA -1.238 59.914 61.300 -0.246 0.000 1.019 73 I CB 2.225 40.146 38.000 -0.131 0.000 1.282 73 I HN 0.662 nan 8.210 nan 0.000 0.432 74 I N 6.094 126.593 120.570 -0.120 0.000 2.569 74 I HA 0.668 4.838 4.170 0.001 0.000 0.290 74 I C -0.824 175.229 176.117 -0.107 0.000 1.088 74 I CA 0.266 61.505 61.300 -0.102 0.000 1.047 74 I CB 2.156 40.072 38.000 -0.140 0.000 1.237 74 I HN 0.684 nan 8.210 nan 0.000 0.421 75 T N 3.098 117.617 114.554 -0.058 0.000 2.916 75 T HA 0.775 5.126 4.350 0.001 0.000 0.292 75 T C -0.662 174.036 174.700 -0.004 0.000 1.064 75 T CA -0.651 61.424 62.100 -0.042 0.000 1.011 75 T CB 1.883 70.735 68.868 -0.026 0.000 1.152 75 T HN 0.733 nan 8.240 nan 0.000 0.510 76 Q N -0.656 119.159 119.800 0.026 0.000 2.553 76 Q HA 0.643 4.983 4.340 0.001 0.000 0.293 76 Q C 0.099 176.160 176.000 0.102 0.000 1.038 76 Q CA -1.202 54.641 55.803 0.067 0.000 0.777 76 Q CB 2.392 31.179 28.738 0.081 0.000 1.487 76 Q HN 0.993 nan 8.270 nan 0.000 0.426 77 G N -0.012 108.855 108.800 0.111 0.000 2.945 77 G HA2 0.850 4.811 3.960 0.001 0.000 0.156 77 G HA3 0.850 4.811 3.960 0.001 0.000 0.156 77 G C -1.127 173.846 174.900 0.122 0.000 1.375 77 G CA -0.011 45.188 45.100 0.165 0.000 1.039 77 G HN 0.711 nan 8.290 nan 0.000 0.586 78 A N -1.519 121.367 122.820 0.109 0.000 2.581 78 A HA 0.624 4.945 4.320 0.001 0.000 0.294 78 A C -0.695 176.925 177.584 0.061 0.000 1.035 78 A CA -0.548 51.547 52.037 0.095 0.000 0.684 78 A CB 0.847 19.932 19.000 0.142 0.000 1.282 78 A HN 0.845 nan 8.150 nan 0.000 0.417 79 R N 0.645 121.183 120.500 0.062 0.000 2.410 79 R HA 0.538 4.879 4.340 0.001 0.000 0.288 79 R C -1.316 175.000 176.300 0.027 0.000 1.051 79 R CA -0.093 56.029 56.100 0.036 0.000 1.021 79 R CB 0.899 31.214 30.300 0.025 0.000 1.032 79 R HN 0.664 nan 8.270 nan 0.000 0.481 80 D N 4.093 124.480 120.400 -0.021 0.000 2.420 80 D HA 0.326 4.967 4.640 0.001 0.000 0.255 80 D C 0.379 176.657 176.300 -0.037 0.000 1.185 80 D CA 0.811 54.776 54.000 -0.058 0.000 0.904 80 D CB 0.269 40.901 40.800 -0.279 0.000 1.102 80 D HN 0.584 nan 8.370 nan 0.000 0.534 81 F N 1.175 121.092 119.950 -0.055 0.000 2.183 81 F HA -0.288 4.239 4.527 0.001 0.000 0.318 81 F C 1.742 177.507 175.800 -0.058 0.000 1.438 81 F CA 0.710 58.675 58.000 -0.058 0.000 0.912 81 F CB -1.601 37.377 39.000 -0.038 0.000 4.134 81 F HN 0.550 nan 8.300 nan 0.000 0.137 82 G N 0.486 109.227 108.800 -0.098 0.000 3.327 82 G HA2 0.449 4.410 3.960 0.001 0.000 0.240 82 G HA3 0.449 4.410 3.960 0.001 0.000 0.240 82 G C -0.064 174.644 174.900 -0.319 0.000 1.222 82 G CA 1.105 46.092 45.100 -0.189 0.000 0.871 82 G HN 1.335 nan 8.290 nan 0.000 0.525 83 H N -0.547 118.507 119.070 -0.027 0.000 2.768 83 H HA 0.350 4.906 4.556 0.001 0.000 0.371 83 H C -0.712 174.611 175.328 -0.007 0.000 1.151 83 H CA -0.855 55.181 56.048 -0.021 0.000 1.165 83 H CB 2.590 32.314 29.762 -0.063 0.000 1.722 83 H HN 0.106 nan 8.280 nan 0.000 0.543 84 I N 2.196 122.909 120.570 0.237 0.000 2.385 84 I HA 0.282 4.453 4.170 0.001 0.000 0.294 84 I C -0.892 175.348 176.117 0.206 0.000 0.988 84 I CA -0.252 61.161 61.300 0.189 0.000 1.265 84 I CB 0.611 38.723 38.000 0.187 0.000 1.388 84 I HN 0.512 nan 8.210 nan 0.000 0.480 85 Q N 7.337 127.216 119.800 0.132 0.000 2.315 85 Q HA 0.525 4.866 4.340 0.001 0.000 0.273 85 Q C -1.878 174.203 176.000 0.134 0.000 1.053 85 Q CA -0.693 55.128 55.803 0.031 0.000 0.817 85 Q CB 2.701 31.328 28.738 -0.184 0.000 1.326 85 Q HN 0.698 nan 8.270 nan 0.000 0.423 86 Y N -2.826 117.519 120.300 0.076 0.000 2.732 86 Y HA 0.559 5.110 4.550 0.002 0.000 0.342 86 Y C -1.909 174.090 175.900 0.164 0.000 1.203 86 Y CA -1.283 56.864 58.100 0.078 0.000 1.092 86 Y CB 0.414 38.909 38.460 0.058 0.000 1.345 86 Y HN 0.299 nan 8.280 nan 0.000 0.458 87 V N 2.560 122.731 119.914 0.429 0.000 2.383 87 V HA 0.605 4.726 4.120 0.001 0.000 0.275 87 V C 0.757 177.181 176.094 0.550 0.000 1.036 87 V CA 0.276 62.831 62.300 0.425 0.000 0.889 87 V CB 0.627 32.665 31.823 0.358 0.000 0.985 87 V HN 1.112 nan 8.190 nan 0.000 0.459 88 A N 4.222 127.326 122.820 0.474 0.000 2.081 88 A HA 0.719 5.040 4.320 0.001 0.000 0.214 88 A C 1.007 178.767 177.584 0.294 0.000 1.158 88 A CA 0.876 53.165 52.037 0.421 0.000 0.724 88 A CB 0.188 19.400 19.000 0.354 0.000 0.826 88 A HN 1.110 nan 8.150 nan 0.000 0.463 89 A N -0.924 122.080 122.820 0.306 0.000 2.549 89 A HA 0.722 5.043 4.320 0.001 0.000 0.297 89 A C -0.880 176.918 177.584 0.357 0.000 1.061 89 A CA -0.462 51.703 52.037 0.213 0.000 0.690 89 A CB 0.771 19.846 19.000 0.124 0.000 1.287 89 A HN 1.211 nan 8.150 nan 0.000 0.402 90 Y N -1.121 119.352 120.300 0.287 0.000 2.677 90 Y HA 0.809 5.360 4.550 0.001 0.000 0.334 90 Y C -0.742 175.393 175.900 0.392 0.000 1.196 90 Y CA -1.176 57.102 58.100 0.298 0.000 1.059 90 Y CB 0.847 39.461 38.460 0.258 0.000 1.315 90 Y HN 0.721 nan 8.280 nan 0.000 0.455 91 R N 0.765 121.604 120.500 0.566 0.000 2.856 91 R HA 0.870 5.211 4.340 0.001 0.000 0.258 91 R C -1.640 174.981 176.300 0.536 0.000 1.066 91 R CA -1.390 55.028 56.100 0.529 0.000 1.045 91 R CB 2.473 32.959 30.300 0.311 0.000 1.178 91 R HN 0.567 nan 8.270 nan 0.000 0.499 92 V N 0.979 121.191 119.914 0.497 0.000 2.588 92 V HA 0.630 4.750 4.120 0.001 0.000 0.304 92 V C -0.710 175.515 176.094 0.217 0.000 1.042 92 V CA -0.762 61.731 62.300 0.322 0.000 0.877 92 V CB 1.679 33.650 31.823 0.247 0.000 0.996 92 V HN 0.919 nan 8.190 nan 0.000 0.425 93 A N 4.684 127.562 122.820 0.097 0.000 2.374 93 A HA 1.028 5.349 4.320 0.001 0.000 0.317 93 A C -1.288 176.395 177.584 0.165 0.000 1.094 93 A CA -0.536 51.492 52.037 -0.014 0.000 0.765 93 A CB 1.598 20.495 19.000 -0.172 0.000 1.268 93 A HN 1.256 nan 8.150 nan 0.000 0.438 94 Y N -0.986 119.392 120.300 0.130 0.000 2.597 94 Y HA 0.887 5.438 4.550 0.001 0.000 0.340 94 Y C 0.045 176.001 175.900 0.093 0.000 1.097 94 Y CA -0.716 57.464 58.100 0.132 0.000 1.037 94 Y CB 0.920 39.155 38.460 -0.375 0.000 1.305 94 Y HN 1.317 nan 8.280 nan 0.000 0.463 95 G N 0.189 109.138 108.800 0.249 0.000 2.554 95 G HA2 0.347 4.308 3.960 0.001 0.000 0.306 95 G HA3 0.347 4.308 3.960 0.001 0.000 0.306 95 G C -1.268 173.692 174.900 0.099 0.000 1.320 95 G CA -0.525 44.562 45.100 -0.020 0.000 0.800 95 G HN 0.529 nan 8.290 nan 0.000 0.481 96 D N -0.750 119.653 120.400 0.006 0.000 2.470 96 D HA 0.082 4.723 4.640 0.001 0.000 0.238 96 D C 1.290 177.687 176.300 0.163 0.000 1.054 96 D CA 1.100 55.170 54.000 0.117 0.000 0.896 96 D CB 0.621 41.451 40.800 0.050 0.000 1.118 96 D HN 0.458 nan 8.370 nan 0.000 0.497 97 D N -0.430 119.893 120.400 -0.129 0.000 2.388 97 D HA 0.121 4.762 4.640 0.001 0.000 0.208 97 D C 1.600 177.442 176.300 -0.762 0.000 1.035 97 D CA 0.945 54.803 54.000 -0.237 0.000 0.875 97 D CB 0.054 40.710 40.800 -0.240 0.000 0.984 97 D HN 0.175 nan 8.370 nan 0.000 0.508 98 G N -0.453 107.585 108.800 -1.270 0.000 2.141 98 G HA2 -0.246 3.715 3.960 0.001 0.000 0.231 98 G HA3 -0.246 3.715 3.960 0.001 0.000 0.231 98 G C 0.725 175.053 174.900 -0.953 0.000 0.984 98 G CA 0.349 44.446 45.100 -1.672 0.000 0.660 98 G HN 0.371 nan 8.290 nan 0.000 0.525 99 V N -0.761 118.620 119.914 -0.888 0.000 3.103 99 V HA 0.362 4.483 4.120 0.001 0.000 0.229 99 V C 1.294 177.034 176.094 -0.589 0.000 1.304 99 V CA 1.616 63.618 62.300 -0.496 0.000 1.298 99 V CB 0.873 32.517 31.823 -0.298 0.000 1.093 99 V HN 0.590 nan 8.190 nan 0.000 0.489 100 T N 0.620 114.758 114.554 -0.692 0.000 2.799 100 T HA 0.464 4.815 4.350 0.001 0.000 0.286 100 T C -1.373 172.873 174.700 -0.757 0.000 0.973 100 T CA -0.205 61.596 62.100 -0.498 0.000 1.035 100 T CB 0.445 69.141 68.868 -0.286 0.000 0.932 100 T HN 0.274 nan 8.240 nan 0.000 0.469 101 W N 2.014 123.197 121.300 -0.195 0.000 2.799 101 W HA 0.587 5.248 4.660 0.001 0.000 0.349 101 W C -0.253 176.088 176.519 -0.296 0.000 1.100 101 W CA -0.836 56.361 57.345 -0.246 0.000 1.174 101 W CB 1.676 30.984 29.460 -0.253 0.000 1.427 101 W HN 0.416 nan 8.180 nan 0.000 0.547 102 T N 2.161 116.582 114.554 -0.223 0.000 2.809 102 T HA 0.231 4.582 4.350 0.001 0.000 0.284 102 T C -0.638 173.747 174.700 -0.525 0.000 0.992 102 T CA -0.800 61.037 62.100 -0.439 0.000 0.957 102 T CB 1.136 69.585 68.868 -0.698 0.000 0.942 102 T HN 0.118 nan 8.240 nan 0.000 0.439 103 E N 2.138 122.185 120.200 -0.255 0.000 2.316 103 E HA 0.105 4.456 4.350 0.001 0.000 0.275 103 E C -0.541 176.003 176.600 -0.093 0.000 1.029 103 E CA -0.253 56.069 56.400 -0.129 0.000 0.871 103 E CB 0.763 30.434 29.700 -0.048 0.000 1.022 103 E HN 0.619 nan 8.360 nan 0.000 0.418 104 Y N 3.340 123.617 120.300 -0.039 0.000 2.425 104 Y HA 0.085 4.635 4.550 0.000 0.000 0.331 104 Y C -0.078 175.872 175.900 0.083 0.000 1.157 104 Y CA 0.132 58.297 58.100 0.107 0.000 1.372 104 Y CB 0.483 39.095 38.460 0.254 0.000 1.253 104 Y HN 0.316 nan 8.280 nan 0.000 0.536 105 K N 3.109 123.039 120.400 -0.783 0.000 2.523 105 K HA 0.432 4.753 4.320 0.001 0.000 0.257 105 K C -1.655 174.546 176.600 -0.666 0.000 0.932 105 K CA -0.968 55.014 56.287 -0.508 0.000 0.812 105 K CB 1.752 34.110 32.500 -0.237 0.000 1.326 105 K HN 0.458 nan 8.250 nan 0.000 0.433 106 D N 2.134 122.348 120.400 -0.310 0.000 2.354 106 D HA 0.074 4.715 4.640 0.001 0.000 0.238 106 D C -2.277 173.963 176.300 -0.100 0.000 1.250 106 D CA -0.658 53.269 54.000 -0.122 0.000 0.911 106 D CB 0.109 40.909 40.800 -0.001 0.000 1.163 106 D HN 0.319 nan 8.370 nan 0.000 0.456 107 P HA 0.085 nan 4.420 nan 0.000 0.255 107 P C 0.002 177.289 177.300 -0.020 0.000 1.173 107 P CA 0.731 63.826 63.100 -0.007 0.000 0.780 107 P CB 0.066 31.783 31.700 0.028 0.000 0.758 108 G N 3.220 112.002 108.800 -0.029 0.000 2.296 108 G HA2 0.045 4.005 3.960 0.001 0.000 0.263 108 G HA3 0.045 4.005 3.960 0.001 0.000 0.263 108 G C 0.005 174.886 174.900 -0.032 0.000 0.887 108 G CA 0.010 45.094 45.100 -0.027 0.000 1.318 108 G HN 0.753 nan 8.290 nan 0.000 0.403 109 A N 1.179 123.970 122.820 -0.048 0.000 2.435 109 A HA 0.935 5.255 4.320 0.001 0.000 0.304 109 A C 1.156 178.712 177.584 -0.046 0.000 1.064 109 A CA 0.631 52.639 52.037 -0.048 0.000 0.727 109 A CB 1.081 20.042 19.000 -0.065 0.000 1.284 109 A HN 1.726 nan 8.150 nan 0.000 0.415 110 S N 0.781 116.460 115.700 -0.036 0.000 2.345 110 S HA 0.002 4.472 4.470 0.001 0.000 0.220 110 S C 0.534 175.114 174.600 -0.034 0.000 1.031 110 S CA 1.036 59.217 58.200 -0.031 0.000 0.996 110 S CB -0.304 62.882 63.200 -0.023 0.000 0.882 110 S HN 0.702 nan 8.310 nan 0.000 0.445 111 E N 1.683 121.862 120.200 -0.035 0.000 2.249 111 E HA 0.479 4.830 4.350 0.001 0.000 0.263 111 E C -0.256 176.318 176.600 -0.043 0.000 0.950 111 E CA -0.435 55.946 56.400 -0.032 0.000 0.827 111 E CB 1.760 31.448 29.700 -0.020 0.000 1.220 111 E HN 0.509 nan 8.360 nan 0.000 0.411 112 S N 0.485 116.168 115.700 -0.029 0.000 2.573 112 S HA 0.069 4.540 4.470 0.001 0.000 0.277 112 S C 0.370 174.960 174.600 -0.016 0.000 1.346 112 S CA -0.422 57.767 58.200 -0.018 0.000 1.034 112 S CB 0.803 64.017 63.200 0.025 0.000 0.879 112 S HN 0.410 nan 8.310 nan 0.000 0.528 113 K N 0.997 121.387 120.400 -0.017 0.000 2.218 113 K HA 0.355 4.675 4.320 0.001 0.000 0.276 113 K C -0.871 175.654 176.600 -0.124 0.000 1.022 113 K CA -0.439 55.770 56.287 -0.129 0.000 0.946 113 K CB 0.280 32.606 32.500 -0.290 0.000 1.000 113 K HN 0.696 nan 8.250 nan 0.000 0.468 114 I N 5.618 126.100 120.570 -0.146 0.000 2.330 114 I HA 0.175 4.346 4.170 0.001 0.000 0.286 114 I C -0.621 175.402 176.117 -0.156 0.000 1.025 114 I CA -0.763 60.504 61.300 -0.055 0.000 1.197 114 I CB 0.429 38.424 38.000 -0.009 0.000 1.358 114 I HN 0.468 nan 8.210 nan 0.000 0.467 115 F N 7.752 127.583 119.950 -0.197 0.000 2.429 115 F HA 0.268 4.795 4.527 0.000 0.000 0.348 115 F C -1.668 173.924 175.800 -0.347 0.000 1.109 115 F CA -2.052 55.755 58.000 -0.321 0.000 1.232 115 F CB 0.118 38.746 39.000 -0.620 0.000 1.157 115 F HN 0.287 nan 8.300 nan 0.000 0.564 116 P HA 0.187 nan 4.420 nan 0.000 0.282 116 P C -0.136 177.205 177.300 0.069 0.000 1.262 116 P CA -0.010 63.111 63.100 0.034 0.000 0.773 116 P CB 1.255 32.987 31.700 0.052 0.000 0.879 117 G N 3.728 112.611 108.800 0.138 0.000 2.945 117 G HA2 0.199 4.160 3.960 0.001 0.000 0.156 117 G HA3 0.199 4.160 3.960 0.001 0.000 0.156 117 G C 0.072 175.082 174.900 0.182 0.000 1.375 117 G CA -0.534 44.739 45.100 0.288 0.000 1.039 117 G HN 0.444 nan 8.290 nan 0.000 0.586 118 N N 0.284 119.086 118.700 0.170 0.000 2.379 118 N HA 0.266 5.007 4.740 0.001 0.000 0.260 118 N C 0.587 175.884 175.510 -0.355 0.000 1.254 118 N CA -0.200 52.799 53.050 -0.086 0.000 0.958 118 N CB 1.501 39.908 38.487 -0.133 0.000 1.208 118 N HN 0.468 nan 8.380 nan 0.000 0.532 119 M N -0.522 118.680 119.600 -0.664 0.000 2.449 119 M HA 0.189 4.670 4.480 0.001 0.000 0.410 119 M C -1.511 174.280 176.300 -0.848 0.000 1.079 119 M CA -0.113 54.784 55.300 -0.673 0.000 0.922 119 M CB -0.581 31.890 32.600 -0.214 0.000 1.676 119 M HN 0.538 nan 8.290 nan 0.000 0.572 120 D N -0.355 119.399 120.400 -1.077 0.000 2.992 120 D HA 0.217 4.858 4.640 0.001 0.000 0.349 120 D C 0.144 176.256 176.300 -0.313 0.000 1.393 120 D CA -0.056 53.632 54.000 -0.521 0.000 0.887 120 D CB -0.334 40.325 40.800 -0.235 0.000 1.447 120 D HN 0.050 nan 8.370 nan 0.000 0.524 121 N N -0.005 118.655 118.700 -0.067 0.000 2.336 121 N HA -0.004 4.737 4.740 0.001 0.000 0.177 121 N C 0.428 175.954 175.510 0.027 0.000 1.018 121 N CA 0.846 53.915 53.050 0.032 0.000 0.878 121 N CB -0.303 38.217 38.487 0.056 0.000 0.997 121 N HN 0.514 nan 8.380 nan 0.000 0.433 122 N N 0.011 118.713 118.700 0.003 0.000 2.397 122 N HA 0.005 4.746 4.740 0.001 0.000 0.190 122 N C -0.179 175.358 175.510 0.045 0.000 1.099 122 N CA -0.078 52.992 53.050 0.033 0.000 0.876 122 N CB 0.537 39.030 38.487 0.011 0.000 1.143 122 N HN 0.173 nan 8.380 nan 0.000 0.468 123 S N 0.541 116.235 115.700 -0.011 0.000 2.560 123 S HA 0.048 4.519 4.470 0.001 0.000 0.284 123 S C -0.253 174.411 174.600 0.107 0.000 1.327 123 S CA -0.420 57.770 58.200 -0.016 0.000 1.055 123 S CB 0.233 63.401 63.200 -0.054 0.000 0.868 123 S HN 0.178 nan 8.310 nan 0.000 0.506 124 H N 1.127 120.181 119.070 -0.026 0.000 2.562 124 H HA 0.426 4.982 4.556 0.001 0.000 0.352 124 H C 0.018 175.340 175.328 -0.011 0.000 1.125 124 H CA -0.672 55.368 56.048 -0.014 0.000 1.379 124 H CB 0.869 30.624 29.762 -0.011 0.000 1.464 124 H HN 0.490 nan 8.280 nan 0.000 0.563 125 K N 3.019 123.489 120.400 0.117 0.000 2.535 125 K HA 0.210 4.531 4.320 0.001 0.000 0.253 125 K C -1.336 175.304 176.600 0.066 0.000 0.953 125 K CA -0.750 55.588 56.287 0.084 0.000 0.863 125 K CB 0.924 33.481 32.500 0.095 0.000 1.111 125 K HN 0.520 nan 8.250 nan 0.000 0.431 126 K N 3.588 124.016 120.400 0.045 0.000 2.221 126 K HA 0.468 4.789 4.320 0.001 0.000 0.258 126 K C -0.964 175.632 176.600 -0.007 0.000 0.944 126 K CA -0.651 55.635 56.287 -0.002 0.000 0.823 126 K CB 0.803 33.292 32.500 -0.017 0.000 1.113 126 K HN 0.634 nan 8.250 nan 0.000 0.431 127 N N 4.088 122.749 118.700 -0.066 0.000 2.249 127 N HA 0.414 5.154 4.740 0.001 0.000 0.296 127 N C -1.129 174.214 175.510 -0.278 0.000 1.051 127 N CA -0.471 52.543 53.050 -0.060 0.000 0.815 127 N CB 1.758 40.296 38.487 0.085 0.000 1.487 127 N HN 0.504 nan 8.380 nan 0.000 0.475 128 I N 2.374 122.830 120.570 -0.189 0.000 2.382 128 I HA 0.331 4.501 4.170 0.001 0.000 0.286 128 I C -0.134 175.913 176.117 -0.117 0.000 1.002 128 I CA -0.716 60.410 61.300 -0.289 0.000 1.135 128 I CB 0.838 38.755 38.000 -0.139 0.000 1.288 128 I HN 0.331 nan 8.210 nan 0.000 0.448 129 F N 5.069 125.039 119.950 0.034 0.000 2.602 129 F HA -0.024 4.504 4.527 0.002 0.000 0.385 129 F C 1.647 177.545 175.800 0.164 0.000 1.063 129 F CA 0.006 58.059 58.000 0.089 0.000 1.233 129 F CB 0.302 39.269 39.000 -0.055 0.000 1.067 129 F HN 0.587 nan 8.300 nan 0.000 0.564 130 E N 0.643 121.109 120.200 0.443 0.000 2.160 130 E HA -0.172 4.179 4.350 0.001 0.000 0.195 130 E C 0.813 177.585 176.600 0.286 0.000 0.991 130 E CA 1.224 57.800 56.400 0.294 0.000 0.810 130 E CB 0.101 29.955 29.700 0.258 0.000 0.742 130 E HN 0.467 nan 8.360 nan 0.000 0.466 131 T N 1.820 116.626 114.554 0.420 0.000 3.009 131 T HA 0.213 4.564 4.350 0.001 0.000 0.346 131 T C -2.735 172.209 174.700 0.407 0.000 1.092 131 T CA -2.470 59.830 62.100 0.332 0.000 1.080 131 T CB 1.038 70.058 68.868 0.252 0.000 1.037 131 T HN -0.135 nan 8.240 nan 0.000 0.487 132 P HA 0.341 nan 4.420 nan 0.000 0.271 132 P C -0.749 176.597 177.300 0.076 0.000 1.233 132 P CA -0.212 62.950 63.100 0.103 0.000 0.789 132 P CB 0.428 32.143 31.700 0.025 0.000 0.951 133 F N -2.227 117.687 119.950 -0.060 0.000 2.675 133 F HA 0.618 5.146 4.527 0.001 0.000 0.324 133 F C -0.789 174.905 175.800 -0.177 0.000 1.106 133 F CA -1.343 56.531 58.000 -0.209 0.000 0.970 133 F CB 1.052 39.660 39.000 -0.653 0.000 1.385 133 F HN 0.176 nan 8.300 nan 0.000 0.489 134 Q N 1.028 120.933 119.800 0.175 0.000 2.333 134 Q HA 0.816 5.156 4.340 0.001 0.000 0.267 134 Q C -1.213 174.915 176.000 0.213 0.000 1.012 134 Q CA -1.195 54.685 55.803 0.128 0.000 0.824 134 Q CB 2.372 31.157 28.738 0.078 0.000 1.290 134 Q HN 1.065 nan 8.270 nan 0.000 0.449 135 A N 1.458 124.404 122.820 0.209 0.000 2.586 135 A HA 0.435 4.755 4.320 0.001 0.000 0.291 135 A C -0.594 177.074 177.584 0.140 0.000 1.062 135 A CA -0.623 51.552 52.037 0.230 0.000 0.666 135 A CB 1.466 20.686 19.000 0.367 0.000 1.281 135 A HN 0.814 nan 8.150 nan 0.000 0.421 136 R N -0.555 120.004 120.500 0.099 0.000 2.175 136 R HA 0.325 4.666 4.340 0.001 0.000 0.202 136 R C -0.815 175.322 176.300 -0.271 0.000 1.018 136 R CA 0.730 56.753 56.100 -0.129 0.000 1.029 136 R CB 0.098 30.258 30.300 -0.233 0.000 0.959 136 R HN 0.564 nan 8.270 nan 0.000 0.480 137 F N 0.640 120.660 119.950 0.117 0.000 2.469 137 F HA 0.469 4.997 4.527 0.001 0.000 0.332 137 F C -0.472 175.539 175.800 0.351 0.000 1.103 137 F CA -0.943 57.175 58.000 0.197 0.000 0.979 137 F CB 2.192 41.267 39.000 0.125 0.000 1.137 137 F HN -0.350 nan 8.300 nan 0.000 0.463 138 V N 3.495 123.716 119.914 0.513 0.000 2.709 138 V HA 0.564 4.685 4.120 0.001 0.000 0.308 138 V C -0.485 175.783 176.094 0.290 0.000 1.062 138 V CA -0.993 61.567 62.300 0.433 0.000 0.901 138 V CB 2.266 34.299 31.823 0.349 0.000 1.003 138 V HN 0.684 nan 8.190 nan 0.000 0.425 139 R N 3.987 124.573 120.500 0.143 0.000 2.599 139 R HA 0.638 4.978 4.340 0.001 0.000 0.295 139 R C -1.403 174.910 176.300 0.021 0.000 0.963 139 R CA -0.847 55.221 56.100 -0.054 0.000 0.883 139 R CB 2.057 32.052 30.300 -0.508 0.000 1.171 139 R HN 0.470 nan 8.270 nan 0.000 0.450 140 I N 3.586 124.174 120.570 0.030 0.000 2.312 140 I HA 0.204 4.375 4.170 0.001 0.000 0.290 140 I C -0.204 175.983 176.117 0.117 0.000 1.008 140 I CA -0.482 60.837 61.300 0.031 0.000 1.226 140 I CB 1.456 39.398 38.000 -0.097 0.000 1.371 140 I HN 0.505 nan 8.210 nan 0.000 0.468 141 Q N 8.006 127.929 119.800 0.204 0.000 2.462 141 Q HA 0.324 4.665 4.340 0.001 0.000 0.247 141 Q C -2.318 173.880 176.000 0.330 0.000 1.044 141 Q CA -1.780 54.169 55.803 0.244 0.000 0.803 141 Q CB 1.393 30.242 28.738 0.185 0.000 1.190 141 Q HN 0.385 nan 8.270 nan 0.000 0.507 142 P HA -0.096 nan 4.420 nan 0.000 0.265 142 P C -0.047 177.514 177.300 0.436 0.000 1.193 142 P CA 0.235 63.577 63.100 0.403 0.000 0.765 142 P CB 1.488 33.379 31.700 0.318 0.000 0.823 143 V N 2.357 122.535 119.914 0.440 0.000 2.908 143 V HA 0.265 4.386 4.120 0.001 0.000 0.240 143 V C 1.014 177.253 176.094 0.242 0.000 1.117 143 V CA 1.475 63.975 62.300 0.333 0.000 1.133 143 V CB -0.029 31.924 31.823 0.216 0.000 0.857 143 V HN 0.726 nan 8.190 nan 0.000 0.478 144 A N -0.096 122.847 122.820 0.205 0.000 2.475 144 A HA 0.732 5.053 4.320 0.001 0.000 0.301 144 A C -1.616 176.032 177.584 0.106 0.000 1.059 144 A CA -0.513 51.437 52.037 -0.144 0.000 0.710 144 A CB 1.328 20.250 19.000 -0.131 0.000 1.288 144 A HN 0.483 nan 8.150 nan 0.000 0.408 145 W N 0.288 121.577 121.300 -0.018 0.000 3.042 145 W HA 0.710 5.370 4.660 0.001 0.000 0.342 145 W C -0.949 175.447 176.519 -0.204 0.000 1.240 145 W CA -0.604 56.684 57.345 -0.096 0.000 1.166 145 W CB 0.867 30.257 29.460 -0.117 0.000 1.469 145 W HN 0.784 nan 8.180 nan 0.000 0.579 146 H N 2.890 121.785 119.070 -0.291 0.000 2.595 146 H HA 0.279 4.836 4.556 0.002 0.000 0.313 146 H C 0.394 175.565 175.328 -0.261 0.000 1.023 146 H CA 0.365 56.135 56.048 -0.464 0.000 1.218 146 H CB 0.725 29.814 29.762 -1.121 0.000 1.403 146 H HN 0.768 nan 8.280 nan 0.000 0.477 147 N N 3.221 121.675 118.700 -0.409 0.000 2.124 147 N HA -0.259 4.482 4.740 0.001 0.000 0.216 147 N C -0.291 175.111 175.510 -0.179 0.000 0.473 147 N CA 2.041 54.892 53.050 -0.331 0.000 4.165 147 N CB -0.439 37.800 38.487 -0.414 0.000 0.769 147 N HN 0.697 nan 8.380 nan 0.000 0.240 148 R N -0.271 120.108 120.500 -0.202 0.000 2.710 148 R HA 0.535 4.876 4.340 0.001 0.000 0.270 148 R C -0.696 175.334 176.300 -0.451 0.000 1.021 148 R CA -0.722 55.131 56.100 -0.410 0.000 0.889 148 R CB 1.520 31.476 30.300 -0.574 0.000 1.243 148 R HN 0.038 nan 8.270 nan 0.000 0.464 149 I N 2.042 122.178 120.570 -0.724 0.000 2.329 149 I HA 0.135 4.306 4.170 0.001 0.000 0.295 149 I C -0.367 175.387 176.117 -0.606 0.000 1.109 149 I CA 0.646 61.578 61.300 -0.613 0.000 1.297 149 I CB 0.742 38.269 38.000 -0.788 0.000 1.433 149 I HN 0.399 nan 8.210 nan 0.000 0.509 150 T N 7.408 121.761 114.554 -0.336 0.000 2.881 150 T HA 0.701 5.051 4.350 0.001 0.000 0.290 150 T C -0.383 174.316 174.700 -0.001 0.000 1.000 150 T CA -0.520 61.416 62.100 -0.272 0.000 0.978 150 T CB 1.758 70.466 68.868 -0.267 0.000 0.997 150 T HN 0.256 nan 8.240 nan 0.000 0.443 151 L N 2.323 123.624 121.223 0.130 0.000 2.415 151 L HA 0.700 5.041 4.340 0.001 0.000 0.256 151 L C -0.447 176.558 176.870 0.226 0.000 1.010 151 L CA -1.034 53.933 54.840 0.211 0.000 0.826 151 L CB 2.636 44.862 42.059 0.278 0.000 1.405 151 L HN 0.365 nan 8.230 nan 0.000 0.410 152 R N 1.125 121.714 120.500 0.148 0.000 2.510 152 R HA 0.704 5.045 4.340 0.001 0.000 0.294 152 R C -1.545 174.782 176.300 0.045 0.000 1.056 152 R CA -0.488 55.684 56.100 0.121 0.000 0.918 152 R CB 2.528 32.892 30.300 0.107 0.000 1.187 152 R HN 0.295 nan 8.270 nan 0.000 0.437 153 V N 1.538 121.472 119.914 0.034 0.000 3.113 153 V HA 0.590 4.710 4.120 0.001 0.000 0.316 153 V C -0.743 175.331 176.094 -0.034 0.000 1.125 153 V CA -0.815 61.472 62.300 -0.022 0.000 1.026 153 V CB 2.389 34.200 31.823 -0.021 0.000 1.080 153 V HN 0.671 nan 8.190 nan 0.000 0.444 154 E N 1.121 121.284 120.200 -0.061 0.000 2.347 154 E HA 0.571 4.921 4.350 0.001 0.000 0.285 154 E C -2.217 174.347 176.600 -0.060 0.000 0.925 154 E CA -0.431 55.934 56.400 -0.058 0.000 0.779 154 E CB 1.493 31.140 29.700 -0.088 0.000 1.233 154 E HN 0.365 nan 8.360 nan 0.000 0.414 155 L N 3.939 125.140 121.223 -0.037 0.000 2.334 155 L HA 0.607 4.948 4.340 0.001 0.000 0.275 155 L C -0.539 176.295 176.870 -0.060 0.000 1.036 155 L CA -0.637 54.183 54.840 -0.034 0.000 0.807 155 L CB 1.135 43.203 42.059 0.013 0.000 1.231 155 L HN 0.664 nan 8.230 nan 0.000 0.438 156 L N 1.472 122.638 121.223 -0.094 0.000 2.333 156 L HA 0.985 5.325 4.340 0.001 0.000 0.269 156 L C 0.490 177.297 176.870 -0.104 0.000 1.010 156 L CA -0.390 54.388 54.840 -0.102 0.000 0.818 156 L CB 1.877 43.855 42.059 -0.135 0.000 1.306 156 L HN 0.748 nan 8.230 nan 0.000 0.430 157 G N 0.050 108.800 108.800 -0.084 0.000 2.534 157 G HA2 0.360 4.321 3.960 0.001 0.000 0.142 157 G HA3 0.360 4.321 3.960 0.001 0.000 0.142 157 G C -1.221 173.645 174.900 -0.056 0.000 1.178 157 G CA 0.110 45.162 45.100 -0.080 0.000 1.037 157 G HN 1.142 nan 8.290 nan 0.000 0.474 158 c N 0.000 118.570 118.600 -0.050 0.000 2.653 158 c HA 0.000 4.571 4.570 0.001 0.000 0.325 158 c CA 0.000 56.307 56.329 -0.036 0.000 1.963 158 c CB 0.000 42.492 42.510 -0.031 0.000 2.134 158 c HN 0.000 nan 8.230 nan 0.000 0.568