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 1qjc_1_A DATA FIRST_RESID 3 DATA SEQUENCE KRAIYPGTFD PITNGHIDIV TRATQMFDHV ILAIAASPSK KPMFTLEERV DATA SEQUENCE ALAQQATAHL GNVEVVGFSD LMANFARNQH ATVLIRGLRA VADFEYEMQL DATA SEQUENCE AHMNRHLMPE LESVFLMPSK EWSFISSSLV KEVARHQGDV THFLPENVHQ DATA SEQUENCE ALMAKLA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.650 176.600 0.083 0.000 0.988 3 K CA 0.000 56.344 56.287 0.095 0.000 0.838 3 K CB 0.000 32.631 32.500 0.219 0.000 1.064 4 R N 1.780 122.288 120.500 0.014 0.000 2.255 4 R HA 0.813 5.152 4.340 -0.002 0.000 0.326 4 R C -0.625 175.605 176.300 -0.117 0.000 0.986 4 R CA -0.832 55.275 56.100 0.011 0.000 0.847 4 R CB 1.765 32.084 30.300 0.032 0.000 1.111 4 R HN 0.538 nan 8.270 nan 0.000 0.452 5 A N 3.817 126.541 122.820 -0.161 0.000 2.337 5 A HA 0.632 4.951 4.320 -0.002 0.000 0.331 5 A C -0.822 176.669 177.584 -0.156 0.000 1.137 5 A CA -0.769 51.095 52.037 -0.289 0.000 0.807 5 A CB 1.076 19.766 19.000 -0.517 0.000 1.250 5 A HN 0.784 nan 8.150 nan 0.000 0.468 6 I N 0.920 121.408 120.570 -0.136 0.000 2.509 6 I HA 0.531 4.700 4.170 -0.002 0.000 0.293 6 I C -1.805 174.354 176.117 0.070 0.000 1.020 6 I CA -0.763 60.512 61.300 -0.042 0.000 1.088 6 I CB 1.650 39.599 38.000 -0.086 0.000 1.267 6 I HN 0.697 nan 8.210 nan 0.000 0.430 7 Y N 10.128 130.420 120.300 -0.014 0.000 2.805 7 Y HA 0.584 5.134 4.550 -0.001 0.000 0.339 7 Y C -2.733 173.290 175.900 0.205 0.000 1.012 7 Y CA -3.327 54.814 58.100 0.068 0.000 1.262 7 Y CB 0.540 39.048 38.460 0.080 0.000 1.100 7 Y HN 0.326 nan 8.280 nan 0.000 0.559 8 P HA 0.653 nan 4.420 nan 0.000 0.279 8 P C -0.257 177.038 177.300 -0.009 0.000 1.252 8 P CA 0.043 63.236 63.100 0.155 0.000 0.811 8 P CB 2.665 34.431 31.700 0.110 0.000 1.035 9 G N -0.252 108.588 108.800 0.066 0.000 2.313 9 G HA2 0.302 4.261 3.960 -0.002 0.000 0.296 9 G HA3 0.302 4.261 3.960 -0.002 0.000 0.296 9 G C 0.393 175.129 174.900 -0.274 0.000 1.356 9 G CA 0.046 44.858 45.100 -0.481 0.000 0.833 9 G HN 0.466 nan 8.290 nan 0.000 0.552 10 T N -2.564 111.762 114.554 -0.381 0.000 3.035 10 T HA 0.204 4.553 4.350 -0.002 0.000 0.259 10 T C 1.190 175.870 174.700 -0.033 0.000 1.078 10 T CA 1.104 63.118 62.100 -0.144 0.000 1.132 10 T CB -0.329 68.469 68.868 -0.116 0.000 0.900 10 T HN 1.322 nan 8.240 nan 0.000 0.480 11 F N 2.065 121.899 119.950 -0.194 0.000 2.738 11 F HA -0.128 4.397 4.527 -0.002 0.000 0.232 11 F C 0.105 175.859 175.800 -0.077 0.000 1.025 11 F CA 0.339 58.215 58.000 -0.205 0.000 0.895 11 F CB -1.998 36.826 39.000 -0.293 0.000 0.839 11 F HN 0.318 nan 8.300 nan 0.000 0.850 12 D N 1.695 122.151 120.400 0.093 0.000 2.456 12 D HA 0.324 4.963 4.640 -0.002 0.000 0.287 12 D C -2.317 174.082 176.300 0.166 0.000 1.186 12 D CA -1.803 52.273 54.000 0.127 0.000 0.916 12 D CB 1.103 41.972 40.800 0.116 0.000 1.029 12 D HN 0.069 nan 8.370 nan 0.000 0.498 13 P HA 0.359 nan 4.420 nan 0.000 0.289 13 P C -0.057 177.306 177.300 0.104 0.000 1.300 13 P CA -0.907 62.154 63.100 -0.065 0.000 0.828 13 P CB 1.554 33.030 31.700 -0.374 0.000 1.235 14 I N 0.739 121.370 120.570 0.102 0.000 2.588 14 I HA 0.134 4.303 4.170 -0.002 0.000 0.283 14 I C 0.469 176.708 176.117 0.203 0.000 1.119 14 I CA 0.408 61.906 61.300 0.331 0.000 1.419 14 I CB 0.693 38.788 38.000 0.158 0.000 1.394 14 I HN 0.473 nan 8.210 nan 0.000 0.562 15 T N 1.931 116.612 114.554 0.212 0.000 2.919 15 T HA 0.327 4.676 4.350 -0.002 0.000 0.282 15 T C 0.768 175.331 174.700 -0.229 0.000 1.020 15 T CA -0.631 61.400 62.100 -0.114 0.000 0.994 15 T CB 1.130 69.830 68.868 -0.279 0.000 1.180 15 T HN 0.691 nan 8.240 nan 0.000 0.566 16 N N -0.345 118.059 118.700 -0.492 0.000 2.309 16 N HA 0.012 4.751 4.740 -0.002 0.000 0.182 16 N C 2.037 176.995 175.510 -0.921 0.000 1.018 16 N CA 0.658 53.212 53.050 -0.828 0.000 0.876 16 N CB -0.250 37.284 38.487 -1.588 0.000 0.972 16 N HN 0.808 nan 8.380 nan 0.000 0.434 17 G N 0.206 108.573 108.800 -0.722 0.000 2.402 17 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.216 17 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.216 17 G C 0.998 175.868 174.900 -0.050 0.000 1.162 17 G CA 0.699 45.607 45.100 -0.320 0.000 0.777 17 G HN 0.442 nan 8.290 nan 0.000 0.539 18 H N -0.172 118.929 119.070 0.053 0.000 2.357 18 H HA 0.015 4.570 4.556 -0.002 0.000 0.301 18 H C 2.585 178.047 175.328 0.223 0.000 1.082 18 H CA 0.648 56.861 56.048 0.275 0.000 1.342 18 H CB 0.161 30.135 29.762 0.354 0.000 1.389 18 H HN 0.179 nan 8.280 nan 0.000 0.511 19 I N 1.039 121.716 120.570 0.179 0.000 2.226 19 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 19 I C 2.331 178.501 176.117 0.089 0.000 1.100 19 I CA 1.211 62.576 61.300 0.108 0.000 1.374 19 I CB -0.915 37.103 38.000 0.030 0.000 1.057 19 I HN 0.454 nan 8.210 nan 0.000 0.413 20 D N 1.324 121.755 120.400 0.052 0.000 2.092 20 D HA -0.204 4.435 4.640 -0.002 0.000 0.193 20 D C 2.216 178.574 176.300 0.096 0.000 0.994 20 D CA 1.343 55.413 54.000 0.116 0.000 0.828 20 D CB 0.205 41.136 40.800 0.218 0.000 0.963 20 D HN 0.110 nan 8.370 nan 0.000 0.450 21 I N 1.168 121.792 120.570 0.090 0.000 2.179 21 I HA -0.187 3.982 4.170 -0.002 0.000 0.242 21 I C 2.799 178.825 176.117 -0.152 0.000 1.088 21 I CA 0.595 61.879 61.300 -0.027 0.000 1.357 21 I CB -1.330 36.637 38.000 -0.054 0.000 1.051 21 I HN 0.023 nan 8.210 nan 0.000 0.409 22 V N 0.696 120.554 119.914 -0.093 0.000 2.490 22 V HA -0.255 3.864 4.120 -0.002 0.000 0.250 22 V C 2.468 178.540 176.094 -0.037 0.000 1.061 22 V CA 2.316 64.565 62.300 -0.085 0.000 1.064 22 V CB -0.426 31.470 31.823 0.123 0.000 0.670 22 V HN 0.448 nan 8.190 nan 0.000 0.461 23 T N -0.066 114.488 114.554 0.000 0.000 2.777 23 T HA -0.154 4.194 4.350 -0.002 0.000 0.266 23 T C 1.951 176.650 174.700 -0.001 0.000 1.040 23 T CA 1.633 63.736 62.100 0.004 0.000 1.141 23 T CB -0.229 68.668 68.868 0.050 0.000 0.868 23 T HN 0.487 nan 8.240 nan 0.000 0.444 24 R N 1.008 121.510 120.500 0.002 0.000 2.096 24 R HA 0.051 4.390 4.340 -0.002 0.000 0.235 24 R C 2.753 179.042 176.300 -0.018 0.000 1.127 24 R CA 1.197 57.295 56.100 -0.003 0.000 0.968 24 R CB -0.394 29.912 30.300 0.009 0.000 0.861 24 R HN 0.345 nan 8.270 nan 0.000 0.440 25 A N 0.863 123.675 122.820 -0.014 0.000 1.898 25 A HA -0.152 4.166 4.320 -0.002 0.000 0.216 25 A C 2.232 179.864 177.584 0.080 0.000 1.181 25 A CA 1.871 53.947 52.037 0.066 0.000 0.620 25 A CB -0.880 18.132 19.000 0.020 0.000 0.819 25 A HN 0.481 nan 8.150 nan 0.000 0.442 26 T N -2.272 112.293 114.554 0.019 0.000 2.977 26 T HA -0.141 4.207 4.350 -0.002 0.000 0.271 26 T C 1.571 176.260 174.700 -0.018 0.000 1.105 26 T CA 1.539 63.644 62.100 0.008 0.000 1.116 26 T CB -0.345 68.508 68.868 -0.026 0.000 0.878 26 T HN 0.618 nan 8.240 nan 0.000 0.509 27 Q N -0.407 119.365 119.800 -0.046 0.000 2.424 27 Q HA 0.330 4.668 4.340 -0.002 0.000 0.204 27 Q C 1.931 177.841 176.000 -0.151 0.000 0.933 27 Q CA 0.535 56.295 55.803 -0.072 0.000 0.929 27 Q CB -0.022 28.684 28.738 -0.054 0.000 1.037 27 Q HN 0.564 nan 8.270 nan 0.000 0.511 28 M N -1.081 118.360 119.600 -0.265 0.000 2.653 28 M HA 0.199 4.677 4.480 -0.002 0.000 0.259 28 M C -0.399 175.435 176.300 -0.778 0.000 1.244 28 M CA 0.405 55.349 55.300 -0.593 0.000 1.163 28 M CB 0.921 32.964 32.600 -0.929 0.000 1.309 28 M HN -0.039 nan 8.290 nan 0.000 0.509 29 F N -0.141 119.796 119.950 -0.021 0.000 2.546 29 F HA 0.270 4.796 4.527 -0.002 0.000 0.320 29 F C 0.659 176.459 175.800 -0.001 0.000 1.076 29 F CA -1.179 56.812 58.000 -0.013 0.000 0.928 29 F CB 0.929 39.916 39.000 -0.022 0.000 1.189 29 F HN -0.093 nan 8.300 nan 0.000 0.465 30 D N -0.849 119.673 120.400 0.202 0.000 2.104 30 D HA -0.154 4.485 4.640 -0.002 0.000 0.194 30 D C 0.082 176.493 176.300 0.184 0.000 0.994 30 D CA 1.994 56.079 54.000 0.141 0.000 0.830 30 D CB -0.113 40.757 40.800 0.116 0.000 0.959 30 D HN 0.423 nan 8.370 nan 0.000 0.452 31 H N -1.259 117.853 119.070 0.071 0.000 2.759 31 H HA 0.533 5.088 4.556 -0.002 0.000 0.354 31 H C -1.681 173.669 175.328 0.036 0.000 1.074 31 H CA -0.892 55.178 56.048 0.037 0.000 1.226 31 H CB 1.332 31.100 29.762 0.010 0.000 1.648 31 H HN -0.264 nan 8.280 nan 0.000 0.529 32 V N 6.961 126.614 119.914 -0.434 0.000 2.444 32 V HA 0.309 4.428 4.120 -0.002 0.000 0.294 32 V C 0.002 175.877 176.094 -0.365 0.000 1.022 32 V CA -0.655 61.483 62.300 -0.270 0.000 0.850 32 V CB 1.399 33.159 31.823 -0.106 0.000 0.992 32 V HN 0.683 nan 8.190 nan 0.000 0.426 33 I N 5.555 126.013 120.570 -0.185 0.000 2.297 33 I HA 0.333 4.502 4.170 -0.002 0.000 0.291 33 I C -0.056 176.064 176.117 0.005 0.000 1.033 33 I CA -0.267 60.984 61.300 -0.081 0.000 1.253 33 I CB 1.284 39.287 38.000 0.005 0.000 1.396 33 I HN 0.477 nan 8.210 nan 0.000 0.476 34 L N 7.457 128.659 121.223 -0.035 0.000 2.334 34 L HA 0.481 4.820 4.340 -0.002 0.000 0.286 34 L C 0.484 177.298 176.870 -0.093 0.000 1.108 34 L CA -0.245 54.534 54.840 -0.100 0.000 0.875 34 L CB 0.292 42.199 42.059 -0.252 0.000 1.246 34 L HN 0.717 nan 8.230 nan 0.000 0.439 35 A N 6.967 129.825 122.820 0.064 0.000 2.302 35 A HA 0.527 4.846 4.320 -0.002 0.000 0.295 35 A C -0.273 177.532 177.584 0.368 0.000 1.235 35 A CA -0.426 51.757 52.037 0.243 0.000 0.876 35 A CB 0.060 19.200 19.000 0.233 0.000 1.133 35 A HN 0.730 nan 8.150 nan 0.000 0.533 36 I N 2.882 123.581 120.570 0.215 0.000 2.312 36 I HA 0.330 4.499 4.170 -0.002 0.000 0.290 36 I C 0.953 176.928 176.117 -0.236 0.000 1.008 36 I CA -0.349 61.018 61.300 0.110 0.000 1.226 36 I CB 1.533 39.517 38.000 -0.026 0.000 1.371 36 I HN 0.734 nan 8.210 nan 0.000 0.468 37 A N 4.883 127.478 122.820 -0.375 0.000 2.561 37 A HA 0.287 4.606 4.320 -0.002 0.000 0.251 37 A C 1.200 178.449 177.584 -0.559 0.000 1.062 37 A CA 0.545 52.079 52.037 -0.838 0.000 0.761 37 A CB 0.253 19.023 19.000 -0.383 0.000 0.986 37 A HN 0.967 nan 8.150 nan 0.000 0.510 38 A N 2.334 124.762 122.820 -0.653 0.000 2.030 38 A HA 0.355 4.674 4.320 -0.002 0.000 0.215 38 A C 1.326 178.771 177.584 -0.232 0.000 1.164 38 A CA 1.166 52.992 52.037 -0.352 0.000 0.697 38 A CB 0.179 18.988 19.000 -0.318 0.000 0.827 38 A HN 0.919 nan 8.150 nan 0.000 0.457 39 S N 1.119 116.674 115.700 -0.240 0.000 2.158 39 S HA 0.484 4.953 4.470 -0.002 0.000 0.160 39 S C -2.553 171.978 174.600 -0.114 0.000 1.693 39 S CA -1.234 56.881 58.200 -0.143 0.000 1.251 39 S CB 0.085 63.219 63.200 -0.110 0.000 1.153 39 S HN 0.229 nan 8.310 nan 0.000 0.439 40 P HA 0.225 nan 4.420 nan 0.000 0.280 40 P C 0.642 177.915 177.300 -0.046 0.000 1.278 40 P CA -0.215 62.844 63.100 -0.070 0.000 0.787 40 P CB 0.531 32.193 31.700 -0.064 0.000 1.163 41 S N -2.133 113.548 115.700 -0.031 0.000 2.545 41 S HA 0.059 4.528 4.470 -0.002 0.000 0.232 41 S C 0.280 174.868 174.600 -0.021 0.000 1.070 41 S CA -0.163 58.024 58.200 -0.022 0.000 0.923 41 S CB -0.406 62.787 63.200 -0.012 0.000 0.806 41 S HN 0.507 nan 8.310 nan 0.000 0.506 42 K N 3.652 124.038 120.400 -0.023 0.000 2.339 42 K HA 0.252 4.571 4.320 -0.002 0.000 0.286 42 K C -0.193 176.394 176.600 -0.023 0.000 1.050 42 K CA -0.653 55.622 56.287 -0.021 0.000 0.956 42 K CB 0.436 32.923 32.500 -0.021 0.000 0.990 42 K HN 0.232 nan 8.250 nan 0.000 0.475 43 K N 4.021 124.408 120.400 -0.023 0.000 2.379 43 K HA 0.165 4.484 4.320 -0.002 0.000 0.284 43 K C -2.130 174.458 176.600 -0.020 0.000 1.044 43 K CA -1.393 54.879 56.287 -0.025 0.000 0.974 43 K CB 0.198 32.682 32.500 -0.027 0.000 0.962 43 K HN 0.357 nan 8.250 nan 0.000 0.474 44 P HA -0.105 nan 4.420 nan 0.000 0.269 44 P C 0.674 177.974 177.300 -0.001 0.000 1.217 44 P CA -0.062 63.047 63.100 0.015 0.000 0.783 44 P CB 0.508 32.229 31.700 0.036 0.000 0.898 45 M N 1.398 121.012 119.600 0.023 0.000 2.099 45 M HA -0.010 4.469 4.480 -0.002 0.000 0.262 45 M C -0.157 176.015 176.300 -0.213 0.000 1.067 45 M CA 1.768 57.006 55.300 -0.103 0.000 1.124 45 M CB 0.010 32.556 32.600 -0.090 0.000 1.353 45 M HN 0.111 nan 8.290 nan 0.000 0.410 46 F N 0.742 120.686 119.950 -0.011 0.000 2.425 46 F HA 0.308 4.835 4.527 -0.001 0.000 0.331 46 F C 0.940 176.728 175.800 -0.020 0.000 1.085 46 F CA -0.927 57.066 58.000 -0.011 0.000 1.028 46 F CB 1.067 40.066 39.000 -0.001 0.000 1.177 46 F HN 0.070 nan 8.300 nan 0.000 0.487 47 T N 0.812 115.457 114.554 0.152 0.000 2.828 47 T HA 0.107 4.456 4.350 -0.002 0.000 0.290 47 T C 1.227 175.963 174.700 0.060 0.000 1.019 47 T CA -0.833 61.307 62.100 0.067 0.000 1.031 47 T CB 0.825 69.713 68.868 0.034 0.000 1.001 47 T HN 0.621 nan 8.240 nan 0.000 0.531 48 L N 0.486 121.713 121.223 0.006 0.000 2.013 48 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 48 L C 2.414 179.274 176.870 -0.016 0.000 1.073 48 L CA 2.514 57.339 54.840 -0.025 0.000 0.753 48 L CB -1.394 40.626 42.059 -0.065 0.000 0.890 48 L HN 1.070 nan 8.230 nan 0.000 0.432 49 E N -0.361 119.835 120.200 -0.007 0.000 2.118 49 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 49 E C 1.959 178.565 176.600 0.010 0.000 0.992 49 E CA 1.697 58.095 56.400 -0.003 0.000 0.804 49 E CB 0.033 29.734 29.700 0.001 0.000 0.741 49 E HN 0.623 nan 8.360 nan 0.000 0.458 50 E N -0.087 120.140 120.200 0.045 0.000 2.047 50 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 50 E C 2.295 178.895 176.600 -0.000 0.000 0.987 50 E CA 0.693 57.136 56.400 0.072 0.000 0.799 50 E CB -0.040 29.789 29.700 0.214 0.000 0.752 50 E HN 0.179 nan 8.360 nan 0.000 0.449 51 R N 0.489 120.989 120.500 0.000 0.000 2.105 51 R HA -0.119 4.220 4.340 -0.002 0.000 0.239 51 R C 2.403 178.650 176.300 -0.087 0.000 1.135 51 R CA 1.077 57.139 56.100 -0.065 0.000 0.967 51 R CB -0.268 30.027 30.300 -0.008 0.000 0.861 51 R HN 0.058 nan 8.270 nan 0.000 0.442 52 V N 0.690 120.564 119.914 -0.066 0.000 2.358 52 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 52 V C 2.389 178.441 176.094 -0.070 0.000 1.047 52 V CA 1.874 64.127 62.300 -0.079 0.000 1.035 52 V CB -0.583 31.207 31.823 -0.055 0.000 0.658 52 V HN 0.396 nan 8.190 nan 0.000 0.452 53 A N -0.130 122.661 122.820 -0.049 0.000 1.902 53 A HA -0.129 4.189 4.320 -0.002 0.000 0.217 53 A C 2.215 179.766 177.584 -0.054 0.000 1.181 53 A CA 1.666 53.680 52.037 -0.038 0.000 0.623 53 A CB -0.505 18.485 19.000 -0.017 0.000 0.818 53 A HN 0.486 nan 8.150 nan 0.000 0.443 54 L N -0.834 120.338 121.223 -0.084 0.000 2.046 54 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 54 L C 3.112 179.925 176.870 -0.094 0.000 1.077 54 L CA 1.133 55.909 54.840 -0.107 0.000 0.747 54 L CB -0.593 41.345 42.059 -0.201 0.000 0.896 54 L HN 0.444 nan 8.230 nan 0.000 0.432 55 A N -0.633 122.115 122.820 -0.119 0.000 1.933 55 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 55 A C 2.223 179.746 177.584 -0.101 0.000 1.175 55 A CA 1.416 53.368 52.037 -0.143 0.000 0.628 55 A CB -0.434 18.413 19.000 -0.257 0.000 0.814 55 A HN 0.456 nan 8.150 nan 0.000 0.444 56 Q N -1.252 118.499 119.800 -0.081 0.000 2.084 56 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 56 Q C 2.417 178.406 176.000 -0.018 0.000 0.978 56 Q CA 1.476 57.250 55.803 -0.049 0.000 0.844 56 Q CB -0.168 28.549 28.738 -0.036 0.000 0.898 56 Q HN 0.623 nan 8.270 nan 0.000 0.426 57 Q N 0.237 120.028 119.800 -0.015 0.000 2.046 57 Q HA -0.094 4.245 4.340 -0.002 0.000 0.200 57 Q C 1.962 177.983 176.000 0.034 0.000 0.975 57 Q CA 1.647 57.454 55.803 0.007 0.000 0.836 57 Q CB -0.266 28.470 28.738 -0.004 0.000 0.896 57 Q HN 0.370 nan 8.270 nan 0.000 0.428 58 A N 0.011 122.842 122.820 0.020 0.000 2.070 58 A HA -0.109 4.210 4.320 -0.002 0.000 0.220 58 A C 1.817 179.496 177.584 0.158 0.000 1.159 58 A CA 2.011 54.082 52.037 0.056 0.000 0.656 58 A CB -0.467 18.544 19.000 0.018 0.000 0.800 58 A HN 0.510 nan 8.150 nan 0.000 0.453 59 T N -4.496 110.106 114.554 0.080 0.000 3.129 59 T HA 0.564 4.913 4.350 -0.002 0.000 0.267 59 T C 1.398 176.084 174.700 -0.023 0.000 1.018 59 T CA 0.702 62.801 62.100 -0.002 0.000 0.903 59 T CB 0.321 69.139 68.868 -0.084 0.000 1.067 59 T HN 0.433 nan 8.240 nan 0.000 0.549 60 A N 2.948 125.833 122.820 0.108 0.000 1.986 60 A HA -0.206 4.112 4.320 -0.002 0.000 0.220 60 A C 2.236 179.875 177.584 0.092 0.000 1.171 60 A CA 1.827 53.913 52.037 0.081 0.000 0.640 60 A CB -0.999 18.054 19.000 0.087 0.000 0.811 60 A HN 0.892 nan 8.150 nan 0.000 0.451 61 H N -0.912 118.158 119.070 0.000 0.000 2.529 61 H HA 0.177 4.732 4.556 -0.002 0.000 0.277 61 H C 0.340 175.672 175.328 0.008 0.000 0.999 61 H CA 0.247 56.298 56.048 0.005 0.000 1.256 61 H CB -0.780 28.986 29.762 0.007 0.000 1.402 61 H HN 0.383 nan 8.280 nan 0.000 0.566 62 L N 2.194 123.146 121.223 -0.451 0.000 2.312 62 L HA 0.259 4.598 4.340 -0.002 0.000 0.287 62 L C 1.645 178.438 176.870 -0.129 0.000 1.091 62 L CA -0.169 54.482 54.840 -0.315 0.000 0.846 62 L CB 1.380 43.218 42.059 -0.368 0.000 1.219 62 L HN 0.241 nan 8.230 nan 0.000 0.439 63 G N 2.930 111.693 108.800 -0.062 0.000 2.440 63 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 63 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 63 G C 1.071 175.980 174.900 0.015 0.000 1.154 63 G CA 0.538 45.631 45.100 -0.012 0.000 0.767 63 G HN 0.778 nan 8.290 nan 0.000 0.552 64 N N 0.241 118.946 118.700 0.008 0.000 2.322 64 N HA 0.092 4.831 4.740 -0.002 0.000 0.216 64 N C -0.371 175.090 175.510 -0.082 0.000 1.144 64 N CA -0.078 53.005 53.050 0.056 0.000 0.830 64 N CB 0.506 39.035 38.487 0.071 0.000 1.034 64 N HN 0.120 nan 8.380 nan 0.000 0.484 65 V N 0.629 120.483 119.914 -0.100 0.000 2.435 65 V HA 0.304 4.422 4.120 -0.002 0.000 0.290 65 V C -0.178 175.844 176.094 -0.120 0.000 1.030 65 V CA -0.814 61.386 62.300 -0.167 0.000 0.881 65 V CB 1.889 33.636 31.823 -0.127 0.000 0.983 65 V HN 0.253 nan 8.190 nan 0.000 0.445 66 E N 3.683 123.783 120.200 -0.166 0.000 2.185 66 E HA 0.510 4.859 4.350 -0.002 0.000 0.261 66 E C -1.602 174.979 176.600 -0.033 0.000 0.879 66 E CA -0.519 55.866 56.400 -0.026 0.000 0.756 66 E CB 2.042 31.813 29.700 0.117 0.000 1.152 66 E HN 0.474 nan 8.360 nan 0.000 0.416 67 V N 4.958 124.852 119.914 -0.033 0.000 2.406 67 V HA 0.329 4.447 4.120 -0.002 0.000 0.272 67 V C -0.249 175.844 176.094 -0.001 0.000 1.043 67 V CA -0.396 61.867 62.300 -0.062 0.000 0.915 67 V CB 1.192 32.953 31.823 -0.104 0.000 0.988 67 V HN 0.461 nan 8.190 nan 0.000 0.466 68 V N 3.680 123.614 119.914 0.034 0.000 2.808 68 V HA 0.725 4.844 4.120 -0.002 0.000 0.308 68 V C 0.482 176.603 176.094 0.045 0.000 1.099 68 V CA -0.510 61.842 62.300 0.087 0.000 0.920 68 V CB 2.089 34.061 31.823 0.248 0.000 1.014 68 V HN 0.899 nan 8.190 nan 0.000 0.425 69 G N 2.526 111.313 108.800 -0.022 0.000 2.425 69 G HA2 0.764 4.723 3.960 -0.002 0.000 0.302 69 G HA3 0.764 4.723 3.960 -0.002 0.000 0.302 69 G C -1.111 173.668 174.900 -0.202 0.000 1.159 69 G CA -0.285 44.753 45.100 -0.103 0.000 0.865 69 G HN 0.930 nan 8.290 nan 0.000 0.515 70 F N -0.051 119.629 119.950 -0.450 0.000 2.668 70 F HA 0.799 5.325 4.527 -0.001 0.000 0.309 70 F C -0.183 175.429 175.800 -0.314 0.000 1.117 70 F CA -1.342 56.290 58.000 -0.613 0.000 0.951 70 F CB 1.287 39.484 39.000 -1.337 0.000 1.323 70 F HN 0.662 nan 8.300 nan 0.000 0.451 71 S N 0.378 115.965 115.700 -0.189 0.000 2.759 71 S HA 0.691 5.159 4.470 -0.002 0.000 0.310 71 S C -0.511 174.119 174.600 0.049 0.000 1.123 71 S CA -0.016 58.083 58.200 -0.167 0.000 0.959 71 S CB 1.747 64.887 63.200 -0.099 0.000 1.172 71 S HN 1.519 nan 8.310 nan 0.000 0.539 72 D N -0.348 120.066 120.400 0.023 0.000 3.254 72 D HA -0.305 4.334 4.640 -0.002 0.000 0.216 72 D C -0.416 175.991 176.300 0.178 0.000 1.556 72 D CA 0.314 54.364 54.000 0.084 0.000 1.105 72 D CB -1.050 39.800 40.800 0.083 0.000 0.682 72 D HN 0.623 nan 8.370 nan 0.000 0.810 73 L N 1.361 122.679 121.223 0.159 0.000 2.462 73 L HA 0.053 4.392 4.340 -0.002 0.000 0.272 73 L C 1.955 178.942 176.870 0.195 0.000 1.166 73 L CA 0.253 55.190 54.840 0.161 0.000 0.880 73 L CB 0.580 42.694 42.059 0.091 0.000 1.142 73 L HN 0.487 nan 8.230 nan 0.000 0.473 74 M N 4.292 124.010 119.600 0.197 0.000 2.108 74 M HA -0.181 4.298 4.480 -0.002 0.000 0.261 74 M C 1.755 178.008 176.300 -0.078 0.000 1.066 74 M CA 2.284 57.562 55.300 -0.036 0.000 1.107 74 M CB -0.660 31.952 32.600 0.020 0.000 1.356 74 M HN 0.822 nan 8.290 nan 0.000 0.406 75 A N 0.860 123.666 122.820 -0.024 0.000 1.933 75 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 75 A C 1.791 179.340 177.584 -0.058 0.000 1.175 75 A CA 1.946 53.951 52.037 -0.054 0.000 0.628 75 A CB -0.880 18.099 19.000 -0.036 0.000 0.814 75 A HN 0.638 nan 8.150 nan 0.000 0.444 76 N N -1.096 117.600 118.700 -0.007 0.000 2.188 76 N HA -0.117 4.622 4.740 -0.002 0.000 0.184 76 N C 1.413 176.924 175.510 0.003 0.000 1.018 76 N CA 1.400 54.449 53.050 -0.002 0.000 0.858 76 N CB -0.540 37.973 38.487 0.043 0.000 0.989 76 N HN 0.537 nan 8.380 nan 0.000 0.426 77 F N 1.852 121.717 119.950 -0.141 0.000 2.146 77 F HA 0.032 4.558 4.527 -0.001 0.000 0.298 77 F C 2.205 177.877 175.800 -0.214 0.000 1.096 77 F CA 1.040 58.930 58.000 -0.184 0.000 1.275 77 F CB -0.585 38.209 39.000 -0.344 0.000 1.008 77 F HN 0.010 nan 8.300 nan 0.000 0.480 78 A N 0.725 123.356 122.820 -0.315 0.000 1.908 78 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 78 A C 2.446 179.819 177.584 -0.351 0.000 1.181 78 A CA 1.872 53.688 52.037 -0.368 0.000 0.627 78 A CB -0.930 17.935 19.000 -0.226 0.000 0.818 78 A HN 0.469 nan 8.150 nan 0.000 0.445 79 R N -0.320 120.014 120.500 -0.276 0.000 2.070 79 R HA -0.150 4.189 4.340 -0.002 0.000 0.233 79 R C 1.770 177.799 176.300 -0.451 0.000 1.137 79 R CA 1.732 57.658 56.100 -0.290 0.000 0.945 79 R CB -0.335 29.845 30.300 -0.200 0.000 0.845 79 R HN 0.537 nan 8.270 nan 0.000 0.430 80 N N 0.340 118.807 118.700 -0.388 0.000 2.289 80 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 80 N C 1.241 176.472 175.510 -0.465 0.000 1.016 80 N CA 0.903 53.711 53.050 -0.403 0.000 0.872 80 N CB 0.019 38.394 38.487 -0.187 0.000 0.973 80 N HN 0.340 nan 8.380 nan 0.000 0.433 81 Q N 0.112 119.608 119.800 -0.506 0.000 2.403 81 Q HA 0.016 4.355 4.340 -0.002 0.000 0.203 81 Q C -0.452 175.488 176.000 -0.100 0.000 0.932 81 Q CA -0.010 55.585 55.803 -0.346 0.000 0.945 81 Q CB -0.181 28.173 28.738 -0.639 0.000 1.045 81 Q HN 0.454 nan 8.270 nan 0.000 0.511 82 H N -1.400 117.550 119.070 -0.200 0.000 2.756 82 H HA -0.166 4.389 4.556 -0.002 0.000 0.315 82 H C -0.106 175.140 175.328 -0.137 0.000 1.210 82 H CA 0.554 56.517 56.048 -0.141 0.000 1.150 82 H CB -1.862 27.835 29.762 -0.107 0.000 1.463 82 H HN 0.304 nan 8.280 nan 0.000 0.427 83 A N 0.500 123.249 122.820 -0.120 0.000 2.310 83 A HA 0.604 4.923 4.320 -0.002 0.000 0.299 83 A C 1.389 178.897 177.584 -0.126 0.000 1.147 83 A CA 0.151 52.112 52.037 -0.125 0.000 0.818 83 A CB 0.615 19.510 19.000 -0.175 0.000 1.096 83 A HN 0.617 nan 8.150 nan 0.000 0.495 84 T N -1.531 112.944 114.554 -0.130 0.000 3.043 84 T HA 0.380 4.729 4.350 -0.002 0.000 0.272 84 T C -0.081 174.515 174.700 -0.174 0.000 0.990 84 T CA 0.147 62.172 62.100 -0.124 0.000 0.897 84 T CB -0.210 68.610 68.868 -0.080 0.000 1.111 84 T HN 0.406 nan 8.240 nan 0.000 0.529 85 V N 2.363 122.123 119.914 -0.257 0.000 2.531 85 V HA 0.650 4.768 4.120 -0.002 0.000 0.301 85 V C -1.246 174.664 176.094 -0.307 0.000 1.034 85 V CA -1.095 60.989 62.300 -0.360 0.000 0.865 85 V CB 1.984 33.363 31.823 -0.740 0.000 0.995 85 V HN 0.407 nan 8.190 nan 0.000 0.424 86 L N 6.716 127.786 121.223 -0.254 0.000 2.295 86 L HA 0.588 4.927 4.340 -0.002 0.000 0.281 86 L C -0.453 176.292 176.870 -0.210 0.000 1.018 86 L CA -0.023 54.699 54.840 -0.197 0.000 0.841 86 L CB 0.844 42.797 42.059 -0.177 0.000 1.218 86 L HN 0.421 nan 8.230 nan 0.000 0.424 87 I N 5.582 126.078 120.570 -0.122 0.000 2.416 87 I HA 0.350 4.519 4.170 -0.002 0.000 0.288 87 I C 0.210 176.334 176.117 0.012 0.000 1.051 87 I CA -0.085 61.157 61.300 -0.095 0.000 1.375 87 I CB 0.379 38.312 38.000 -0.112 0.000 1.407 87 I HN 0.548 nan 8.210 nan 0.000 0.516 88 R N 4.386 124.818 120.500 -0.113 0.000 2.513 88 R HA 0.505 4.844 4.340 -0.002 0.000 0.301 88 R C -0.102 176.289 176.300 0.152 0.000 0.968 88 R CA -0.717 55.392 56.100 0.014 0.000 0.872 88 R CB 2.083 32.238 30.300 -0.240 0.000 1.177 88 R HN 0.775 nan 8.270 nan 0.000 0.444 89 G N 2.515 111.473 108.800 0.264 0.000 2.353 89 G HA2 0.456 4.415 3.960 -0.002 0.000 0.284 89 G HA3 0.456 4.415 3.960 -0.002 0.000 0.284 89 G C -0.428 174.637 174.900 0.274 0.000 1.172 89 G CA -0.496 44.749 45.100 0.242 0.000 0.854 89 G HN 0.386 nan 8.290 nan 0.000 0.485 90 L N 3.266 124.635 121.223 0.244 0.000 2.313 90 L HA 0.354 4.693 4.340 -0.002 0.000 0.273 90 L C 0.665 177.595 176.870 0.100 0.000 1.028 90 L CA -0.602 54.360 54.840 0.203 0.000 0.871 90 L CB 0.836 43.017 42.059 0.203 0.000 1.242 90 L HN 0.522 nan 8.230 nan 0.000 0.434 91 R N 1.103 121.646 120.500 0.071 0.000 2.637 91 R HA 0.326 4.665 4.340 -0.002 0.000 0.269 91 R C 1.246 177.489 176.300 -0.095 0.000 1.089 91 R CA 0.162 56.248 56.100 -0.023 0.000 1.177 91 R CB 0.834 31.124 30.300 -0.016 0.000 1.091 91 R HN 0.682 nan 8.270 nan 0.000 0.540 92 A N 1.253 123.914 122.820 -0.264 0.000 1.972 92 A HA -0.112 4.206 4.320 -0.002 0.000 0.219 92 A C 1.551 179.039 177.584 -0.159 0.000 1.169 92 A CA 1.662 53.525 52.037 -0.289 0.000 0.635 92 A CB -0.372 18.254 19.000 -0.623 0.000 0.810 92 A HN 0.518 nan 8.150 nan 0.000 0.446 93 V N -3.338 116.493 119.914 -0.138 0.000 3.331 93 V HA 0.649 4.768 4.120 -0.002 0.000 0.332 93 V C 0.742 176.849 176.094 0.022 0.000 1.341 93 V CA -0.470 61.824 62.300 -0.010 0.000 1.218 93 V CB -1.460 30.389 31.823 0.044 0.000 1.152 93 V HN 0.539 nan 8.190 nan 0.000 0.445 94 A N 0.603 123.442 122.820 0.031 0.000 2.351 94 A HA 0.419 4.738 4.320 -0.002 0.000 0.257 94 A C 0.269 177.924 177.584 0.118 0.000 1.087 94 A CA -0.034 52.054 52.037 0.085 0.000 0.798 94 A CB 0.376 19.449 19.000 0.121 0.000 1.033 94 A HN 0.453 nan 8.150 nan 0.000 0.488 95 D N 1.621 122.102 120.400 0.134 0.000 2.494 95 D HA 0.125 4.764 4.640 -0.002 0.000 0.217 95 D C 0.625 177.055 176.300 0.217 0.000 1.153 95 D CA -0.377 53.715 54.000 0.153 0.000 0.954 95 D CB -0.433 40.430 40.800 0.105 0.000 1.034 95 D HN 0.388 nan 8.370 nan 0.000 0.518 96 F N 2.972 122.949 119.950 0.046 0.000 2.091 96 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 96 F C 1.633 177.448 175.800 0.025 0.000 1.103 96 F CA 1.738 59.739 58.000 0.002 0.000 1.228 96 F CB 0.165 39.143 39.000 -0.037 0.000 0.984 96 F HN 0.303 nan 8.300 nan 0.000 0.477 97 E N -0.900 119.328 120.200 0.047 0.000 2.085 97 E HA -0.282 4.067 4.350 -0.002 0.000 0.194 97 E C 1.989 178.563 176.600 -0.043 0.000 0.994 97 E CA 1.848 58.224 56.400 -0.040 0.000 0.801 97 E CB -1.030 28.711 29.700 0.069 0.000 0.743 97 E HN 0.676 nan 8.360 nan 0.000 0.453 98 Y N 1.695 121.963 120.300 -0.053 0.000 2.181 98 Y HA -0.189 4.360 4.550 -0.002 0.000 0.288 98 Y C 1.931 177.808 175.900 -0.039 0.000 1.146 98 Y CA 1.460 59.544 58.100 -0.027 0.000 1.164 98 Y CB 0.191 38.654 38.460 0.006 0.000 0.982 98 Y HN -0.078 nan 8.280 nan 0.000 0.515 99 E N 0.127 120.304 120.200 -0.039 0.000 2.153 99 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 99 E C 2.176 178.665 176.600 -0.186 0.000 0.988 99 E CA 1.529 57.887 56.400 -0.071 0.000 0.811 99 E CB -0.320 29.380 29.700 -0.001 0.000 0.746 99 E HN 0.639 nan 8.360 nan 0.000 0.466 100 M N 0.190 119.585 119.600 -0.341 0.000 2.200 100 M HA -0.151 4.328 4.480 -0.002 0.000 0.265 100 M C 2.290 178.547 176.300 -0.072 0.000 1.066 100 M CA 1.249 56.397 55.300 -0.253 0.000 1.127 100 M CB -0.233 32.175 32.600 -0.321 0.000 1.379 100 M HN 0.070 nan 8.290 nan 0.000 0.420 101 Q N 0.124 119.837 119.800 -0.144 0.000 2.050 101 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 101 Q C 2.103 178.018 176.000 -0.141 0.000 0.980 101 Q CA 1.272 57.004 55.803 -0.119 0.000 0.840 101 Q CB -0.264 28.365 28.738 -0.182 0.000 0.898 101 Q HN 0.324 nan 8.270 nan 0.000 0.424 102 L N 0.654 121.698 121.223 -0.298 0.000 2.012 102 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 102 L C 2.232 179.044 176.870 -0.097 0.000 1.073 102 L CA 2.149 56.845 54.840 -0.240 0.000 0.748 102 L CB -0.891 40.962 42.059 -0.343 0.000 0.891 102 L HN 0.160 nan 8.230 nan 0.000 0.431 103 A N -1.744 121.036 122.820 -0.066 0.000 1.902 103 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 103 A C 2.159 179.680 177.584 -0.105 0.000 1.181 103 A CA 1.970 53.968 52.037 -0.065 0.000 0.623 103 A CB -0.977 18.032 19.000 0.015 0.000 0.818 103 A HN 0.653 nan 8.150 nan 0.000 0.443 104 H N -2.304 116.753 119.070 -0.022 0.000 2.395 104 H HA -0.056 4.499 4.556 -0.002 0.000 0.299 104 H C 2.034 177.368 175.328 0.010 0.000 1.070 104 H CA 1.743 57.785 56.048 -0.009 0.000 1.356 104 H CB -0.063 29.681 29.762 -0.030 0.000 1.401 104 H HN 0.500 nan 8.280 nan 0.000 0.524 105 M N 0.681 120.342 119.600 0.101 0.000 2.099 105 M HA -0.141 4.338 4.480 -0.002 0.000 0.262 105 M C 1.448 177.807 176.300 0.099 0.000 1.067 105 M CA 1.530 56.882 55.300 0.086 0.000 1.124 105 M CB -0.189 32.426 32.600 0.026 0.000 1.353 105 M HN 0.119 nan 8.290 nan 0.000 0.410 106 N N -0.021 118.698 118.700 0.032 0.000 2.289 106 N HA -0.161 4.578 4.740 -0.002 0.000 0.184 106 N C 1.882 177.391 175.510 -0.002 0.000 1.016 106 N CA 1.191 54.243 53.050 0.003 0.000 0.872 106 N CB -0.487 37.978 38.487 -0.037 0.000 0.973 106 N HN 0.510 nan 8.380 nan 0.000 0.433 107 R N 0.035 120.545 120.500 0.016 0.000 2.090 107 R HA -0.122 4.217 4.340 -0.002 0.000 0.228 107 R C 2.170 178.496 176.300 0.044 0.000 1.110 107 R CA 1.114 57.222 56.100 0.013 0.000 0.973 107 R CB -0.184 30.127 30.300 0.019 0.000 0.869 107 R HN 0.295 nan 8.270 nan 0.000 0.440 108 H N 0.356 119.434 119.070 0.014 0.000 2.357 108 H HA -0.047 4.508 4.556 -0.002 0.000 0.301 108 H C 1.796 177.123 175.328 -0.002 0.000 1.082 108 H CA 2.040 58.096 56.048 0.012 0.000 1.342 108 H CB -0.172 29.601 29.762 0.017 0.000 1.389 108 H HN 0.176 nan 8.280 nan 0.000 0.511 109 L N -0.895 120.234 121.223 -0.156 0.000 2.056 109 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 109 L C 1.147 177.922 176.870 -0.159 0.000 1.078 109 L CA 1.052 55.778 54.840 -0.190 0.000 0.749 109 L CB 0.009 42.045 42.059 -0.038 0.000 0.901 109 L HN 0.347 nan 8.230 nan 0.000 0.433 110 M N -0.647 118.888 119.600 -0.109 0.000 2.060 110 M HA 0.238 4.717 4.480 -0.002 0.000 0.231 110 M C -2.240 174.013 176.300 -0.079 0.000 0.936 110 M CA -1.569 53.672 55.300 -0.098 0.000 0.981 110 M CB 1.710 34.253 32.600 -0.096 0.000 2.216 110 M HN -0.245 nan 8.290 nan 0.000 0.399 111 P HA -0.191 nan 4.420 nan 0.000 0.218 111 P C 0.885 178.156 177.300 -0.048 0.000 1.148 111 P CA 1.236 64.308 63.100 -0.047 0.000 0.822 111 P CB 0.012 31.689 31.700 -0.038 0.000 0.784 112 E N -0.439 119.727 120.200 -0.057 0.000 2.511 112 E HA -0.077 4.272 4.350 -0.002 0.000 0.196 112 E C 0.194 176.751 176.600 -0.072 0.000 1.066 112 E CA 0.306 56.673 56.400 -0.056 0.000 0.871 112 E CB -0.588 29.080 29.700 -0.054 0.000 0.863 112 E HN 0.219 nan 8.360 nan 0.000 0.520 113 L N 2.247 123.420 121.223 -0.083 0.000 2.277 113 L HA 0.335 4.674 4.340 -0.002 0.000 0.284 113 L C -0.823 175.985 176.870 -0.103 0.000 1.028 113 L CA -0.759 54.018 54.840 -0.105 0.000 0.835 113 L CB 1.465 43.455 42.059 -0.115 0.000 1.215 113 L HN -0.194 nan 8.230 nan 0.000 0.425 114 E N 2.589 122.722 120.200 -0.111 0.000 2.167 114 E HA 0.335 4.684 4.350 -0.002 0.000 0.284 114 E C -0.669 175.841 176.600 -0.149 0.000 1.016 114 E CA 0.047 56.385 56.400 -0.103 0.000 0.817 114 E CB 0.923 30.581 29.700 -0.070 0.000 1.080 114 E HN 0.627 nan 8.360 nan 0.000 0.397 115 S N 2.852 118.454 115.700 -0.163 0.000 2.510 115 S HA 0.338 4.807 4.470 -0.002 0.000 0.279 115 S C -0.617 173.802 174.600 -0.303 0.000 1.284 115 S CA -0.597 57.430 58.200 -0.289 0.000 1.059 115 S CB 0.346 63.351 63.200 -0.324 0.000 0.901 115 S HN 0.444 nan 8.310 nan 0.000 0.491 116 V N 1.651 121.335 119.914 -0.385 0.000 2.588 116 V HA 0.708 4.827 4.120 -0.002 0.000 0.304 116 V C -1.126 174.762 176.094 -0.342 0.000 1.042 116 V CA -1.016 61.159 62.300 -0.208 0.000 0.877 116 V CB 0.911 32.722 31.823 -0.021 0.000 0.996 116 V HN 0.613 nan 8.190 nan 0.000 0.425 117 F N 4.696 124.681 119.950 0.058 0.000 2.415 117 F HA 0.744 5.269 4.527 -0.002 0.000 0.348 117 F C 0.174 176.012 175.800 0.063 0.000 1.119 117 F CA -0.605 57.436 58.000 0.067 0.000 1.069 117 F CB 1.642 40.694 39.000 0.087 0.000 1.124 117 F HN 0.359 nan 8.300 nan 0.000 0.472 118 L N 3.668 125.007 121.223 0.194 0.000 2.322 118 L HA 0.607 4.946 4.340 -0.002 0.000 0.269 118 L C -0.507 176.443 176.870 0.132 0.000 1.012 118 L CA -0.940 53.975 54.840 0.125 0.000 0.815 118 L CB 2.069 44.159 42.059 0.052 0.000 1.295 118 L HN 0.575 nan 8.230 nan 0.000 0.438 119 M N 3.702 123.361 119.600 0.098 0.000 2.167 119 M HA 0.383 4.862 4.480 -0.002 0.000 0.333 119 M C -2.307 174.044 176.300 0.085 0.000 1.030 119 M CA -1.643 53.707 55.300 0.084 0.000 0.963 119 M CB 2.172 34.806 32.600 0.057 0.000 1.589 119 M HN 0.276 nan 8.290 nan 0.000 0.431 120 P HA 0.200 nan 4.420 nan 0.000 0.275 120 P C -0.658 176.720 177.300 0.129 0.000 1.266 120 P CA -0.387 62.809 63.100 0.159 0.000 0.793 120 P CB 0.547 32.377 31.700 0.217 0.000 1.074 121 S N -0.031 115.772 115.700 0.172 0.000 2.584 121 S HA 0.037 4.506 4.470 -0.002 0.000 0.270 121 S C 1.495 176.087 174.600 -0.012 0.000 1.346 121 S CA -0.426 57.806 58.200 0.054 0.000 1.018 121 S CB 0.128 63.332 63.200 0.007 0.000 0.899 121 S HN 0.333 nan 8.310 nan 0.000 0.542 122 K N 1.147 121.533 120.400 -0.024 0.000 2.211 122 K HA -0.193 4.126 4.320 -0.002 0.000 0.204 122 K C 1.911 178.518 176.600 0.012 0.000 1.047 122 K CA 1.299 57.606 56.287 0.033 0.000 0.935 122 K CB -0.099 32.442 32.500 0.069 0.000 0.728 122 K HN 0.529 nan 8.250 nan 0.000 0.452 123 E N 0.117 120.166 120.200 -0.252 0.000 2.118 123 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 123 E C 0.665 176.966 176.600 -0.498 0.000 0.992 123 E CA 1.411 57.469 56.400 -0.570 0.000 0.804 123 E CB -0.017 28.985 29.700 -1.163 0.000 0.741 123 E HN 0.425 nan 8.360 nan 0.000 0.458 124 W N -1.048 120.356 121.300 0.175 0.000 2.991 124 W HA 0.341 5.000 4.660 -0.002 0.000 0.391 124 W C 1.574 178.136 176.519 0.073 0.000 1.054 124 W CA -0.326 57.111 57.345 0.152 0.000 1.856 124 W CB 0.389 29.904 29.460 0.091 0.000 1.132 124 W HN -0.144 nan 8.180 nan 0.000 0.601 125 S N 0.338 116.109 115.700 0.118 0.000 2.555 125 S HA -0.022 4.447 4.470 -0.002 0.000 0.230 125 S C 0.640 174.949 174.600 -0.485 0.000 0.978 125 S CA 0.687 58.748 58.200 -0.231 0.000 0.934 125 S CB -0.318 62.582 63.200 -0.499 0.000 0.766 125 S HN 0.250 nan 8.310 nan 0.000 0.533 126 F N 0.692 120.706 119.950 0.107 0.000 2.724 126 F HA 0.437 4.963 4.527 -0.002 0.000 0.310 126 F C -0.025 175.799 175.800 0.040 0.000 1.107 126 F CA -1.088 56.954 58.000 0.069 0.000 1.218 126 F CB 0.130 39.165 39.000 0.059 0.000 1.042 126 F HN 0.038 nan 8.300 nan 0.000 0.540 127 I N -1.597 119.072 120.570 0.166 0.000 2.646 127 I HA 0.843 5.012 4.170 -0.002 0.000 0.299 127 I C -0.084 176.017 176.117 -0.027 0.000 1.036 127 I CA -1.325 59.980 61.300 0.008 0.000 1.074 127 I CB 1.932 39.854 38.000 -0.131 0.000 1.258 127 I HN -0.073 nan 8.210 nan 0.000 0.430 128 S N 2.250 117.904 115.700 -0.076 0.000 2.570 128 S HA 0.519 4.988 4.470 -0.002 0.000 0.286 128 S C 0.430 174.982 174.600 -0.081 0.000 1.099 128 S CA -0.357 57.805 58.200 -0.063 0.000 0.913 128 S CB 1.457 64.640 63.200 -0.028 0.000 1.085 128 S HN 0.639 nan 8.310 nan 0.000 0.480 129 S N 1.533 117.199 115.700 -0.057 0.000 2.400 129 S HA -0.129 4.340 4.470 -0.002 0.000 0.232 129 S C 2.037 176.637 174.600 -0.000 0.000 1.025 129 S CA 1.605 59.796 58.200 -0.016 0.000 0.993 129 S CB -0.618 62.612 63.200 0.051 0.000 0.808 129 S HN 0.820 nan 8.310 nan 0.000 0.478 130 S N 1.275 116.970 115.700 -0.008 0.000 2.353 130 S HA -0.107 4.362 4.470 -0.002 0.000 0.222 130 S C 1.844 176.443 174.600 -0.001 0.000 1.035 130 S CA 1.225 59.424 58.200 -0.002 0.000 1.025 130 S CB -0.446 62.746 63.200 -0.013 0.000 0.902 130 S HN 0.359 nan 8.310 nan 0.000 0.440 131 L N 1.655 122.866 121.223 -0.021 0.000 2.093 131 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 131 L C 2.352 179.205 176.870 -0.027 0.000 1.085 131 L CA 1.472 56.299 54.840 -0.023 0.000 0.755 131 L CB -0.797 41.233 42.059 -0.048 0.000 0.904 131 L HN 0.242 nan 8.230 nan 0.000 0.435 132 V N -0.234 119.643 119.914 -0.061 0.000 2.287 132 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 132 V C 2.591 178.712 176.094 0.045 0.000 1.053 132 V CA 2.094 64.374 62.300 -0.034 0.000 1.027 132 V CB -0.655 31.147 31.823 -0.035 0.000 0.646 132 V HN 0.456 nan 8.190 nan 0.000 0.447 133 K N -0.263 120.167 120.400 0.049 0.000 2.026 133 K HA -0.251 4.068 4.320 -0.002 0.000 0.208 133 K C 2.215 178.836 176.600 0.035 0.000 1.048 133 K CA 1.788 58.110 56.287 0.059 0.000 0.929 133 K CB -0.220 32.314 32.500 0.056 0.000 0.713 133 K HN 0.440 nan 8.250 nan 0.000 0.439 134 E N 1.069 121.298 120.200 0.048 0.000 2.049 134 E HA -0.187 4.162 4.350 -0.002 0.000 0.198 134 E C 1.830 178.528 176.600 0.164 0.000 1.007 134 E CA 1.530 57.990 56.400 0.101 0.000 0.809 134 E CB -0.223 29.551 29.700 0.122 0.000 0.749 134 E HN 0.015 nan 8.360 nan 0.000 0.450 135 V N 0.830 120.821 119.914 0.128 0.000 2.295 135 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 135 V C 2.410 178.580 176.094 0.127 0.000 1.049 135 V CA 2.002 64.387 62.300 0.141 0.000 1.024 135 V CB -1.068 30.820 31.823 0.107 0.000 0.648 135 V HN 0.505 nan 8.190 nan 0.000 0.447 136 A N -0.045 122.835 122.820 0.099 0.000 1.908 136 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 136 A C 2.403 180.002 177.584 0.024 0.000 1.181 136 A CA 2.127 54.217 52.037 0.089 0.000 0.627 136 A CB -0.630 18.433 19.000 0.106 0.000 0.818 136 A HN 0.493 nan 8.150 nan 0.000 0.445 137 R N -1.259 119.209 120.500 -0.053 0.000 2.193 137 R HA -0.137 4.202 4.340 -0.002 0.000 0.229 137 R C 0.616 176.745 176.300 -0.285 0.000 1.110 137 R CA 1.334 57.317 56.100 -0.195 0.000 0.988 137 R CB -0.221 29.897 30.300 -0.303 0.000 0.871 137 R HN 0.637 nan 8.270 nan 0.000 0.458 138 H N 0.508 119.595 119.070 0.028 0.000 2.524 138 H HA 0.153 4.708 4.556 -0.002 0.000 0.299 138 H C -0.150 175.197 175.328 0.032 0.000 1.074 138 H CA 0.089 56.152 56.048 0.025 0.000 1.115 138 H CB 0.453 30.229 29.762 0.023 0.000 1.522 138 H HN 0.287 nan 8.280 nan 0.000 0.543 139 Q N -0.651 119.211 119.800 0.104 0.000 2.493 139 Q HA -0.105 4.234 4.340 -0.002 0.000 0.278 139 Q C 0.370 176.430 176.000 0.100 0.000 1.198 139 Q CA 0.615 56.471 55.803 0.088 0.000 0.880 139 Q CB -1.575 27.209 28.738 0.077 0.000 1.260 139 Q HN 0.552 nan 8.270 nan 0.000 0.470 140 G N 0.211 109.080 108.800 0.116 0.000 2.432 140 G HA2 0.455 4.414 3.960 -0.002 0.000 0.331 140 G HA3 0.455 4.414 3.960 -0.002 0.000 0.331 140 G C -1.106 173.879 174.900 0.142 0.000 1.170 140 G CA -0.427 44.747 45.100 0.123 0.000 0.943 140 G HN 0.104 nan 8.290 nan 0.000 0.483 141 D N 0.496 120.983 120.400 0.145 0.000 2.316 141 D HA 0.233 4.872 4.640 -0.002 0.000 0.245 141 D C 1.010 177.448 176.300 0.230 0.000 1.171 141 D CA -0.384 53.712 54.000 0.160 0.000 0.856 141 D CB 1.418 42.285 40.800 0.111 0.000 1.090 141 D HN 0.288 nan 8.370 nan 0.000 0.476 142 V N 1.066 121.139 119.914 0.265 0.000 3.159 142 V HA 0.165 4.284 4.120 -0.002 0.000 0.333 142 V C 1.519 177.785 176.094 0.288 0.000 1.424 142 V CA -0.165 62.390 62.300 0.424 0.000 1.125 142 V CB -0.143 31.916 31.823 0.395 0.000 1.075 142 V HN 0.412 nan 8.190 nan 0.000 0.482 143 T N 0.807 115.409 114.554 0.080 0.000 2.699 143 T HA -0.279 4.070 4.350 -0.002 0.000 0.268 143 T C 1.660 176.290 174.700 -0.118 0.000 1.036 143 T CA 2.909 64.896 62.100 -0.187 0.000 1.147 143 T CB -0.502 68.139 68.868 -0.377 0.000 0.862 143 T HN 0.823 nan 8.240 nan 0.000 0.446 144 H N 0.534 119.458 119.070 -0.244 0.000 2.457 144 H HA -0.037 4.518 4.556 -0.002 0.000 0.297 144 H C 1.310 176.471 175.328 -0.278 0.000 1.092 144 H CA 1.302 57.148 56.048 -0.337 0.000 1.309 144 H CB -0.517 28.899 29.762 -0.578 0.000 1.382 144 H HN 0.503 nan 8.280 nan 0.000 0.535 145 F N -0.538 119.433 119.950 0.035 0.000 2.776 145 F HA 0.237 4.763 4.527 -0.002 0.000 0.300 145 F C 0.167 175.817 175.800 -0.250 0.000 1.116 145 F CA -0.136 57.798 58.000 -0.109 0.000 1.375 145 F CB 0.391 39.419 39.000 0.047 0.000 1.109 145 F HN -0.048 nan 8.300 nan 0.000 0.585 146 L N -0.269 120.938 121.223 -0.026 0.000 2.341 146 L HA 0.530 4.869 4.340 -0.002 0.000 0.267 146 L C -2.563 174.270 176.870 -0.062 0.000 1.009 146 L CA -2.451 52.368 54.840 -0.035 0.000 0.819 146 L CB 1.529 43.633 42.059 0.076 0.000 1.323 146 L HN -0.353 nan 8.230 nan 0.000 0.425 147 P HA 0.041 nan 4.420 nan 0.000 0.272 147 P C 0.214 177.523 177.300 0.016 0.000 1.223 147 P CA -0.238 62.839 63.100 -0.038 0.000 0.784 147 P CB 0.846 32.528 31.700 -0.031 0.000 0.923 148 E N 3.245 123.457 120.200 0.020 0.000 2.070 148 E HA -0.308 4.041 4.350 -0.002 0.000 0.197 148 E C 1.531 178.187 176.600 0.093 0.000 1.004 148 E CA 2.228 58.672 56.400 0.073 0.000 0.805 148 E CB -0.770 28.957 29.700 0.046 0.000 0.744 148 E HN 0.475 nan 8.360 nan 0.000 0.451 149 N N 0.197 118.921 118.700 0.041 0.000 2.166 149 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 149 N C 1.829 177.350 175.510 0.018 0.000 1.019 149 N CA 1.922 54.986 53.050 0.025 0.000 0.856 149 N CB -0.580 37.908 38.487 0.003 0.000 0.993 149 N HN 0.219 nan 8.380 nan 0.000 0.426 150 V N 1.026 120.947 119.914 0.012 0.000 2.453 150 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 150 V C 2.566 178.703 176.094 0.072 0.000 1.048 150 V CA 1.843 64.130 62.300 -0.022 0.000 1.049 150 V CB -1.062 30.734 31.823 -0.046 0.000 0.672 150 V HN 0.429 nan 8.190 nan 0.000 0.457 151 H N 0.578 119.661 119.070 0.021 0.000 2.321 151 H HA -0.147 4.408 4.556 -0.002 0.000 0.300 151 H C 2.340 177.709 175.328 0.068 0.000 1.087 151 H CA 1.959 58.039 56.048 0.054 0.000 1.319 151 H CB -0.066 29.722 29.762 0.042 0.000 1.379 151 H HN 0.288 nan 8.280 nan 0.000 0.501 152 Q N 0.102 119.856 119.800 -0.077 0.000 2.084 152 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 152 Q C 2.559 178.534 176.000 -0.041 0.000 0.978 152 Q CA 1.331 57.062 55.803 -0.120 0.000 0.844 152 Q CB -0.687 28.038 28.738 -0.022 0.000 0.898 152 Q HN 0.634 nan 8.270 nan 0.000 0.426 153 A N 0.711 123.555 122.820 0.039 0.000 1.930 153 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 153 A C 2.128 179.870 177.584 0.263 0.000 1.175 153 A CA 1.123 53.248 52.037 0.148 0.000 0.627 153 A CB -0.540 18.551 19.000 0.152 0.000 0.815 153 A HN 0.314 nan 8.150 nan 0.000 0.443 154 L N -0.575 120.802 121.223 0.258 0.000 2.093 154 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 154 L C 2.461 179.376 176.870 0.075 0.000 1.085 154 L CA 1.862 56.879 54.840 0.296 0.000 0.755 154 L CB -0.452 41.772 42.059 0.275 0.000 0.904 154 L HN 0.421 nan 8.230 nan 0.000 0.435 155 M N -1.153 118.431 119.600 -0.026 0.000 2.086 155 M HA -0.181 4.298 4.480 -0.002 0.000 0.261 155 M C 2.304 178.582 176.300 -0.037 0.000 1.067 155 M CA 1.786 57.048 55.300 -0.063 0.000 1.116 155 M CB -0.638 31.872 32.600 -0.149 0.000 1.348 155 M HN 0.423 nan 8.290 nan 0.000 0.407 156 A N 0.383 123.189 122.820 -0.023 0.000 1.933 156 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 156 A C 2.099 179.659 177.584 -0.040 0.000 1.175 156 A CA 2.008 54.034 52.037 -0.019 0.000 0.628 156 A CB -0.534 18.467 19.000 0.003 0.000 0.814 156 A HN 0.327 nan 8.150 nan 0.000 0.444 157 K N -0.542 119.823 120.400 -0.057 0.000 2.057 157 K HA -0.048 4.271 4.320 -0.002 0.000 0.207 157 K C 1.358 177.873 176.600 -0.142 0.000 1.049 157 K CA 1.371 57.559 56.287 -0.164 0.000 0.931 157 K CB -0.403 31.867 32.500 -0.384 0.000 0.714 157 K HN 0.309 nan 8.250 nan 0.000 0.440 158 L N 0.283 121.449 121.223 -0.095 0.000 2.446 158 L HA 0.299 4.637 4.340 -0.002 0.000 0.219 158 L C 0.974 177.811 176.870 -0.054 0.000 1.116 158 L CA 0.643 55.437 54.840 -0.076 0.000 0.844 158 L CB -0.974 41.055 42.059 -0.049 0.000 0.970 158 L HN 0.175 nan 8.230 nan 0.000 0.457 159 A N 0.000 122.793 122.820 -0.046 0.000 2.254 159 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 159 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 159 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486