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 2b70_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.729 176.300 -0.951 0.000 1.140 1 M CA 0.000 54.751 55.300 -0.915 0.000 0.988 1 M CB 0.000 31.664 32.600 -1.560 0.000 1.302 2 N N 1.517 119.743 118.700 -0.791 0.000 3.020 2 N HA 0.444 5.183 4.740 -0.002 0.000 0.248 2 N C -0.151 175.182 175.510 -0.294 0.000 1.480 2 N CA -0.665 52.149 53.050 -0.394 0.000 0.874 2 N CB 0.341 38.769 38.487 -0.098 0.000 1.433 2 N HN 0.644 nan 8.380 nan 0.000 0.530 3 I N -0.250 120.264 120.570 -0.093 0.000 2.248 3 I HA -0.082 4.087 4.170 -0.002 0.000 0.248 3 I C 1.050 177.018 176.117 -0.250 0.000 1.107 3 I CA 1.526 62.725 61.300 -0.168 0.000 1.373 3 I CB -0.514 37.350 38.000 -0.226 0.000 1.055 3 I HN 0.616 nan 8.210 nan 0.000 0.418 4 F N 0.825 120.702 119.950 -0.121 0.000 2.146 4 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 4 F C 2.499 178.341 175.800 0.070 0.000 1.096 4 F CA 1.751 59.732 58.000 -0.031 0.000 1.275 4 F CB -0.625 38.320 39.000 -0.091 0.000 1.008 4 F HN 0.123 nan 8.300 nan 0.000 0.480 5 E N -0.313 119.939 120.200 0.087 0.000 2.107 5 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 5 E C 2.216 178.758 176.600 -0.097 0.000 0.982 5 E CA 0.922 57.308 56.400 -0.023 0.000 0.809 5 E CB -0.224 29.393 29.700 -0.139 0.000 0.756 5 E HN 0.391 nan 8.360 nan 0.000 0.459 6 M N 0.731 120.192 119.600 -0.231 0.000 2.065 6 M HA -0.210 4.269 4.480 -0.002 0.000 0.259 6 M C 2.147 178.384 176.300 -0.105 0.000 1.071 6 M CA 1.599 56.701 55.300 -0.330 0.000 1.109 6 M CB -0.050 32.312 32.600 -0.396 0.000 1.313 6 M HN 0.137 nan 8.290 nan 0.000 0.408 7 L N -0.415 120.758 121.223 -0.083 0.000 2.131 7 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 7 L C 2.588 179.410 176.870 -0.079 0.000 1.092 7 L CA 1.012 55.796 54.840 -0.093 0.000 0.759 7 L CB -0.586 41.340 42.059 -0.222 0.000 0.903 7 L HN 0.330 nan 8.230 nan 0.000 0.435 8 R N 0.815 121.296 120.500 -0.032 0.000 2.092 8 R HA -0.116 4.223 4.340 -0.002 0.000 0.231 8 R C 1.968 178.241 176.300 -0.045 0.000 1.119 8 R CA 1.546 57.577 56.100 -0.115 0.000 0.970 8 R CB -0.507 29.769 30.300 -0.040 0.000 0.864 8 R HN 0.271 nan 8.270 nan 0.000 0.440 9 I N 0.447 121.031 120.570 0.023 0.000 2.202 9 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 9 I C 1.436 177.604 176.117 0.085 0.000 1.091 9 I CA 1.598 62.944 61.300 0.076 0.000 1.368 9 I CB -0.282 37.830 38.000 0.186 0.000 1.058 9 I HN 0.166 nan 8.210 nan 0.000 0.410 10 D N 0.304 120.779 120.400 0.126 0.000 2.219 10 D HA -0.124 4.516 4.640 -0.002 0.000 0.205 10 D C 2.035 178.383 176.300 0.080 0.000 0.970 10 D CA 1.048 55.122 54.000 0.124 0.000 0.851 10 D CB -0.001 40.907 40.800 0.179 0.000 0.943 10 D HN 0.381 nan 8.370 nan 0.000 0.488 11 E N -0.233 119.992 120.200 0.040 0.000 2.372 11 E HA 0.243 4.592 4.350 -0.002 0.000 0.201 11 E C 1.323 177.934 176.600 0.017 0.000 0.938 11 E CA 0.488 56.925 56.400 0.061 0.000 0.944 11 E CB 0.998 30.738 29.700 0.068 0.000 0.937 11 E HN 0.168 nan 8.360 nan 0.000 0.495 12 G N 1.689 110.465 108.800 -0.040 0.000 2.782 12 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.228 12 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.228 12 G C -0.983 173.862 174.900 -0.092 0.000 1.372 12 G CA -0.154 44.904 45.100 -0.070 0.000 0.862 12 G HN 0.169 nan 8.290 nan 0.000 0.547 13 L N -0.214 120.951 121.223 -0.096 0.000 2.406 13 L HA 0.890 5.229 4.340 -0.002 0.000 0.272 13 L C -0.061 176.760 176.870 -0.082 0.000 0.980 13 L CA -0.660 54.135 54.840 -0.075 0.000 0.831 13 L CB 1.696 43.713 42.059 -0.070 0.000 1.253 13 L HN 0.777 nan 8.230 nan 0.000 0.406 14 R N 5.322 125.796 120.500 -0.043 0.000 2.513 14 R HA 0.475 4.814 4.340 -0.002 0.000 0.301 14 R C 0.032 176.380 176.300 0.080 0.000 0.968 14 R CA -0.691 55.382 56.100 -0.044 0.000 0.872 14 R CB 1.858 31.997 30.300 -0.267 0.000 1.177 14 R HN 0.727 nan 8.270 nan 0.000 0.444 15 L N 1.418 122.673 121.223 0.053 0.000 2.591 15 L HA 0.165 4.504 4.340 -0.002 0.000 0.228 15 L C 0.317 177.237 176.870 0.084 0.000 1.133 15 L CA 0.428 55.307 54.840 0.064 0.000 0.880 15 L CB -0.177 41.903 42.059 0.034 0.000 1.033 15 L HN 0.299 nan 8.230 nan 0.000 0.450 16 K N 0.692 121.164 120.400 0.120 0.000 2.422 16 K HA 0.433 4.752 4.320 -0.002 0.000 0.251 16 K C -0.493 176.234 176.600 0.211 0.000 0.933 16 K CA -0.587 55.774 56.287 0.123 0.000 0.798 16 K CB 1.437 33.990 32.500 0.090 0.000 1.238 16 K HN -0.120 nan 8.250 nan 0.000 0.428 17 I N 5.278 125.941 120.570 0.155 0.000 2.919 17 I HA -0.044 4.125 4.170 -0.002 0.000 0.303 17 I C -0.084 176.205 176.117 0.287 0.000 1.221 17 I CA 0.709 62.105 61.300 0.161 0.000 1.444 17 I CB -0.149 37.873 38.000 0.035 0.000 1.331 17 I HN 0.660 nan 8.210 nan 0.000 0.572 18 Y N 4.391 124.803 120.300 0.187 0.000 2.689 18 Y HA 0.619 5.168 4.550 -0.002 0.000 0.333 18 Y C -1.283 174.723 175.900 0.176 0.000 1.190 18 Y CA -1.580 56.620 58.100 0.167 0.000 1.063 18 Y CB 0.962 39.479 38.460 0.096 0.000 1.294 18 Y HN 0.251 nan 8.280 nan 0.000 0.466 19 K N 2.089 122.579 120.400 0.150 0.000 2.159 19 K HA 0.242 4.561 4.320 -0.002 0.000 0.266 19 K C -0.988 175.626 176.600 0.022 0.000 0.975 19 K CA -0.765 55.481 56.287 -0.068 0.000 0.865 19 K CB 1.372 33.807 32.500 -0.107 0.000 1.087 19 K HN 0.879 nan 8.250 nan 0.000 0.446 20 D N 0.169 120.520 120.400 -0.083 0.000 2.440 20 D HA -0.053 4.586 4.640 -0.002 0.000 0.269 20 D C 1.186 177.500 176.300 0.024 0.000 1.249 20 D CA -0.275 53.759 54.000 0.056 0.000 1.055 20 D CB -0.065 40.762 40.800 0.044 0.000 1.104 20 D HN 0.545 nan 8.370 nan 0.000 0.561 21 T N -3.089 111.494 114.554 0.048 0.000 2.929 21 T HA -0.133 4.216 4.350 -0.002 0.000 0.271 21 T C 1.019 175.673 174.700 -0.076 0.000 1.085 21 T CA 0.909 63.013 62.100 0.006 0.000 1.125 21 T CB -0.258 68.629 68.868 0.032 0.000 0.874 21 T HN 0.388 nan 8.240 nan 0.000 0.494 22 E N 0.794 120.897 120.200 -0.162 0.000 2.474 22 E HA 0.244 4.593 4.350 -0.002 0.000 0.194 22 E C 1.667 177.930 176.600 -0.562 0.000 1.041 22 E CA 0.594 56.776 56.400 -0.364 0.000 0.874 22 E CB 0.163 29.541 29.700 -0.536 0.000 0.914 22 E HN 0.741 nan 8.360 nan 0.000 0.498 23 G N 1.132 109.683 108.800 -0.415 0.000 2.157 23 G HA2 -0.249 3.711 3.960 -0.002 0.000 0.239 23 G HA3 -0.249 3.711 3.960 -0.002 0.000 0.239 23 G C -0.303 174.343 174.900 -0.425 0.000 0.982 23 G CA -0.179 44.691 45.100 -0.383 0.000 0.650 23 G HN 0.119 nan 8.290 nan 0.000 0.527 24 Y N 0.163 120.342 120.300 -0.201 0.000 2.304 24 Y HA 0.606 5.155 4.550 -0.002 0.000 0.328 24 Y C 0.880 176.613 175.900 -0.278 0.000 1.123 24 Y CA -1.920 56.039 58.100 -0.235 0.000 1.218 24 Y CB 0.287 38.671 38.460 -0.126 0.000 1.207 24 Y HN 0.175 nan 8.280 nan 0.000 0.495 25 Y N 1.488 121.830 120.300 0.070 0.000 2.717 25 Y HA 0.221 4.770 4.550 -0.002 0.000 0.330 25 Y C 0.665 176.481 175.900 -0.139 0.000 1.217 25 Y CA 0.274 58.339 58.100 -0.059 0.000 1.506 25 Y CB 0.036 38.483 38.460 -0.023 0.000 1.268 25 Y HN 0.484 nan 8.280 nan 0.000 0.561 26 T N 4.749 119.215 114.554 -0.147 0.000 2.894 26 T HA 0.654 5.003 4.350 -0.002 0.000 0.309 26 T C -1.216 173.291 174.700 -0.322 0.000 1.208 26 T CA -0.678 61.225 62.100 -0.330 0.000 1.016 26 T CB 1.922 70.421 68.868 -0.616 0.000 1.192 26 T HN 0.519 nan 8.240 nan 0.000 0.491 27 I N 0.336 120.905 120.570 -0.003 0.000 3.095 27 I HA 0.667 4.836 4.170 -0.002 0.000 0.310 27 I C 0.598 176.895 176.117 0.301 0.000 1.196 27 I CA 0.374 61.797 61.300 0.206 0.000 0.985 27 I CB 1.696 39.792 38.000 0.160 0.000 1.250 27 I HN 0.934 nan 8.210 nan 0.000 0.446 28 G N 4.433 113.403 108.800 0.284 0.000 2.509 28 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.259 28 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.259 28 G C -0.202 174.796 174.900 0.163 0.000 1.169 28 G CA 0.183 45.391 45.100 0.180 0.000 0.953 28 G HN 0.725 nan 8.290 nan 0.000 0.563 29 I N 2.759 123.384 120.570 0.091 0.000 2.318 29 I HA 0.468 4.637 4.170 -0.002 0.000 0.285 29 I C 1.472 177.720 176.117 0.218 0.000 1.127 29 I CA 0.925 62.196 61.300 -0.047 0.000 1.243 29 I CB 0.225 37.844 38.000 -0.635 0.000 1.498 29 I HN 1.825 nan 8.210 nan 0.000 0.535 30 G N 2.849 111.834 108.800 0.310 0.000 2.203 30 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.263 30 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.263 30 G C 0.285 175.352 174.900 0.277 0.000 1.012 30 G CA 0.107 45.432 45.100 0.375 0.000 0.749 30 G HN 0.741 nan 8.290 nan 0.000 0.512 31 H N -0.231 118.940 119.070 0.169 0.000 3.157 31 H HA 0.452 5.007 4.556 -0.002 0.000 0.260 31 H C 0.831 176.160 175.328 0.003 0.000 1.232 31 H CA -0.744 55.344 56.048 0.065 0.000 1.488 31 H CB 0.111 29.931 29.762 0.096 0.000 1.548 31 H HN 0.348 nan 8.280 nan 0.000 0.487 32 L N 5.695 126.687 121.223 -0.385 0.000 2.584 32 L HA -0.005 4.334 4.340 -0.002 0.000 0.272 32 L C -0.087 176.592 176.870 -0.318 0.000 1.195 32 L CA 0.619 55.289 54.840 -0.284 0.000 0.920 32 L CB 0.053 41.964 42.059 -0.246 0.000 1.173 32 L HN 0.843 nan 8.230 nan 0.000 0.489 33 L N 3.253 124.411 121.223 -0.107 0.000 2.200 33 L HA 0.224 4.563 4.340 -0.002 0.000 0.200 33 L C 0.852 177.700 176.870 -0.037 0.000 1.072 33 L CA 0.769 55.596 54.840 -0.021 0.000 0.787 33 L CB -0.036 42.060 42.059 0.062 0.000 0.957 33 L HN 0.788 nan 8.230 nan 0.000 0.459 34 T N -1.812 112.729 114.554 -0.021 0.000 2.957 34 T HA 0.200 4.549 4.350 -0.002 0.000 0.336 34 T C -0.297 174.344 174.700 -0.098 0.000 1.462 34 T CA -0.669 61.405 62.100 -0.044 0.000 1.073 34 T CB 1.431 70.317 68.868 0.029 0.000 1.319 34 T HN -0.004 nan 8.240 nan 0.000 0.485 35 K N 1.162 121.423 120.400 -0.232 0.000 2.426 35 K HA 0.159 4.478 4.320 -0.002 0.000 0.193 35 K C 1.024 177.606 176.600 -0.030 0.000 1.028 35 K CA -0.059 56.002 56.287 -0.377 0.000 1.047 35 K CB 0.277 32.424 32.500 -0.589 0.000 0.821 35 K HN 0.456 nan 8.250 nan 0.000 0.513 36 S N 2.217 117.931 115.700 0.025 0.000 2.562 36 S HA 0.084 4.553 4.470 -0.002 0.000 0.281 36 S C -1.923 172.775 174.600 0.164 0.000 1.333 36 S CA -1.221 57.028 58.200 0.082 0.000 1.052 36 S CB 0.819 64.058 63.200 0.064 0.000 0.884 36 S HN -0.092 nan 8.310 nan 0.000 0.506 37 P HA 0.074 nan 4.420 nan 0.000 0.239 37 P C -0.229 177.232 177.300 0.267 0.000 1.184 37 P CA 0.332 63.526 63.100 0.156 0.000 0.760 37 P CB 0.122 31.877 31.700 0.092 0.000 0.884 38 S N 0.058 115.902 115.700 0.240 0.000 2.438 38 S HA 0.218 4.687 4.470 -0.002 0.000 0.293 38 S C 0.883 175.522 174.600 0.065 0.000 1.141 38 S CA -0.711 57.581 58.200 0.153 0.000 1.080 38 S CB 0.273 63.514 63.200 0.068 0.000 0.978 38 S HN -0.102 nan 8.310 nan 0.000 0.479 39 L N 5.937 127.120 121.223 -0.067 0.000 2.217 39 L HA 0.100 4.439 4.340 -0.002 0.000 0.211 39 L C 1.848 178.558 176.870 -0.266 0.000 1.107 39 L CA 1.678 56.250 54.840 -0.446 0.000 0.783 39 L CB -0.666 41.209 42.059 -0.307 0.000 0.919 39 L HN 0.685 nan 8.230 nan 0.000 0.442 40 N N 0.195 118.824 118.700 -0.117 0.000 2.142 40 N HA -0.104 4.635 4.740 -0.002 0.000 0.186 40 N C 1.814 177.285 175.510 -0.064 0.000 1.023 40 N CA 1.418 54.422 53.050 -0.076 0.000 0.852 40 N CB -0.186 38.279 38.487 -0.036 0.000 0.998 40 N HN 0.492 nan 8.380 nan 0.000 0.424 41 A N 0.994 123.789 122.820 -0.042 0.000 2.024 41 A HA -0.020 4.299 4.320 -0.002 0.000 0.220 41 A C 2.299 179.859 177.584 -0.040 0.000 1.164 41 A CA 1.839 53.863 52.037 -0.023 0.000 0.643 41 A CB -0.436 18.571 19.000 0.010 0.000 0.806 41 A HN 0.355 nan 8.150 nan 0.000 0.451 42 A N -0.358 122.399 122.820 -0.106 0.000 1.878 42 A HA -0.007 4.312 4.320 -0.002 0.000 0.213 42 A C 2.048 179.573 177.584 -0.098 0.000 1.192 42 A CA 1.388 53.354 52.037 -0.119 0.000 0.619 42 A CB -0.353 18.448 19.000 -0.331 0.000 0.837 42 A HN 0.466 nan 8.150 nan 0.000 0.446 43 K N 0.077 120.400 120.400 -0.129 0.000 2.113 43 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 43 K C 2.350 178.926 176.600 -0.041 0.000 1.047 43 K CA 1.619 57.859 56.287 -0.078 0.000 0.928 43 K CB -0.157 32.294 32.500 -0.081 0.000 0.716 43 K HN 0.522 nan 8.250 nan 0.000 0.446 44 S N 0.609 116.286 115.700 -0.037 0.000 2.414 44 S HA -0.075 4.395 4.470 -0.002 0.000 0.227 44 S C 1.726 176.322 174.600 -0.008 0.000 1.022 44 S CA 0.702 58.890 58.200 -0.020 0.000 0.958 44 S CB 0.032 63.221 63.200 -0.018 0.000 0.797 44 S HN 0.162 nan 8.310 nan 0.000 0.493 45 E N 1.082 121.280 120.200 -0.004 0.000 2.106 45 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 45 E C 2.021 178.638 176.600 0.028 0.000 0.984 45 E CA 0.702 57.112 56.400 0.015 0.000 0.806 45 E CB -0.584 29.129 29.700 0.022 0.000 0.750 45 E HN 0.476 nan 8.360 nan 0.000 0.458 46 L N 1.952 123.187 121.223 0.019 0.000 2.017 46 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 46 L C 1.519 178.393 176.870 0.006 0.000 1.073 46 L CA 1.921 56.773 54.840 0.021 0.000 0.745 46 L CB -0.535 41.530 42.059 0.010 0.000 0.894 46 L HN -0.083 nan 8.230 nan 0.000 0.432 47 D N -0.429 119.971 120.400 -0.001 0.000 2.117 47 D HA -0.229 4.410 4.640 -0.002 0.000 0.197 47 D C 2.144 178.443 176.300 -0.001 0.000 0.987 47 D CA 1.422 55.420 54.000 -0.003 0.000 0.829 47 D CB -0.099 40.698 40.800 -0.006 0.000 0.961 47 D HN 0.394 nan 8.370 nan 0.000 0.460 48 K N 0.611 121.012 120.400 0.003 0.000 2.097 48 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 48 K C 1.932 178.535 176.600 0.006 0.000 1.049 48 K CA 1.306 57.596 56.287 0.005 0.000 0.933 48 K CB -0.026 32.479 32.500 0.008 0.000 0.717 48 K HN 0.033 nan 8.250 nan 0.000 0.442 49 A N 0.767 123.592 122.820 0.008 0.000 1.969 49 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 49 A C 1.897 179.464 177.584 -0.028 0.000 1.169 49 A CA 1.032 53.066 52.037 -0.006 0.000 0.635 49 A CB -0.182 18.811 19.000 -0.012 0.000 0.810 49 A HN 0.309 nan 8.150 nan 0.000 0.445 50 I N -2.076 118.482 120.570 -0.020 0.000 3.526 50 I HA 0.163 4.332 4.170 -0.002 0.000 0.294 50 I C 1.632 177.743 176.117 -0.009 0.000 1.229 50 I CA 1.399 62.687 61.300 -0.019 0.000 1.408 50 I CB -0.933 37.057 38.000 -0.016 0.000 1.127 50 I HN 0.496 nan 8.210 nan 0.000 0.439 51 G N 3.149 111.945 108.800 -0.006 0.000 2.165 51 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.226 51 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.226 51 G C 0.306 175.204 174.900 -0.003 0.000 1.035 51 G CA 0.471 45.569 45.100 -0.004 0.000 0.744 51 G HN 0.590 nan 8.290 nan 0.000 0.501 52 R N -2.365 118.133 120.500 -0.003 0.000 2.826 52 R HA 0.513 4.852 4.340 -0.002 0.000 0.269 52 R C -1.295 175.003 176.300 -0.003 0.000 1.031 52 R CA -0.990 55.109 56.100 -0.003 0.000 0.900 52 R CB 0.051 30.350 30.300 -0.002 0.000 1.318 52 R HN 0.005 nan 8.270 nan 0.000 0.447 53 N N 0.527 119.225 118.700 -0.003 0.000 2.469 53 N HA 0.121 4.860 4.740 -0.002 0.000 0.239 53 N C 0.320 175.828 175.510 -0.003 0.000 1.053 53 N CA 0.146 53.194 53.050 -0.004 0.000 0.937 53 N CB 1.591 40.076 38.487 -0.004 0.000 1.163 53 N HN 0.657 nan 8.380 nan 0.000 0.509 54 T N -0.458 114.094 114.554 -0.004 0.000 2.976 54 T HA 0.013 4.362 4.350 -0.002 0.000 0.257 54 T C 0.934 175.633 174.700 -0.001 0.000 1.051 54 T CA 0.111 62.211 62.100 -0.001 0.000 1.141 54 T CB -0.138 68.731 68.868 0.001 0.000 0.881 54 T HN 0.464 nan 8.240 nan 0.000 0.461 55 N N 1.180 119.876 118.700 -0.006 0.000 2.735 55 N HA -0.166 4.573 4.740 -0.002 0.000 0.248 55 N C 0.957 176.463 175.510 -0.006 0.000 1.083 55 N CA 1.440 54.485 53.050 -0.008 0.000 0.703 55 N CB -1.575 36.910 38.487 -0.004 0.000 1.005 55 N HN 1.141 nan 8.380 nan 0.000 0.550 56 G N -3.194 105.601 108.800 -0.008 0.000 2.179 56 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.260 56 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.260 56 G C -0.023 174.890 174.900 0.020 0.000 0.977 56 G CA 0.469 45.567 45.100 -0.004 0.000 0.641 56 G HN 0.861 nan 8.290 nan 0.000 0.533 57 V N 1.670 121.595 119.914 0.020 0.000 2.680 57 V HA 0.840 4.959 4.120 -0.002 0.000 0.309 57 V C 0.448 176.556 176.094 0.025 0.000 1.052 57 V CA -0.391 61.926 62.300 0.028 0.000 0.908 57 V CB 1.924 33.760 31.823 0.022 0.000 1.001 57 V HN 0.822 nan 8.190 nan 0.000 0.431 58 I N 0.301 120.889 120.570 0.031 0.000 3.074 58 I HA 0.873 5.042 4.170 -0.002 0.000 0.310 58 I C 0.135 176.266 176.117 0.024 0.000 1.153 58 I CA -0.590 60.725 61.300 0.025 0.000 0.993 58 I CB 2.557 40.574 38.000 0.028 0.000 1.237 58 I HN 0.676 nan 8.210 nan 0.000 0.443 59 T N -0.478 114.088 114.554 0.019 0.000 2.862 59 T HA 0.341 4.690 4.350 -0.002 0.000 0.276 59 T C 0.772 175.485 174.700 0.022 0.000 0.974 59 T CA -0.302 61.809 62.100 0.017 0.000 0.966 59 T CB 1.701 70.576 68.868 0.012 0.000 1.072 59 T HN 0.899 nan 8.240 nan 0.000 0.538 60 K N 0.175 120.585 120.400 0.018 0.000 2.026 60 K HA -0.149 4.170 4.320 -0.002 0.000 0.208 60 K C 1.714 178.332 176.600 0.030 0.000 1.048 60 K CA 1.873 58.173 56.287 0.021 0.000 0.929 60 K CB -0.474 32.034 32.500 0.013 0.000 0.713 60 K HN 0.617 nan 8.250 nan 0.000 0.439 61 D N 0.735 121.149 120.400 0.024 0.000 2.133 61 D HA -0.194 4.445 4.640 -0.002 0.000 0.192 61 D C 1.726 178.046 176.300 0.033 0.000 1.001 61 D CA 1.534 55.549 54.000 0.025 0.000 0.844 61 D CB -0.146 40.662 40.800 0.014 0.000 0.944 61 D HN 0.425 nan 8.370 nan 0.000 0.447 62 E N 0.318 120.535 120.200 0.027 0.000 2.106 62 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 62 E C 2.120 178.743 176.600 0.038 0.000 0.984 62 E CA 0.880 57.294 56.400 0.023 0.000 0.806 62 E CB -0.054 29.653 29.700 0.012 0.000 0.750 62 E HN 0.216 nan 8.360 nan 0.000 0.458 63 A N 1.312 124.163 122.820 0.051 0.000 1.933 63 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 63 A C 1.912 179.577 177.584 0.136 0.000 1.175 63 A CA 1.499 53.581 52.037 0.074 0.000 0.628 63 A CB -0.321 18.714 19.000 0.058 0.000 0.814 63 A HN 0.136 nan 8.150 nan 0.000 0.444 64 E N -0.820 119.461 120.200 0.135 0.000 2.216 64 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 64 E C 2.016 178.737 176.600 0.203 0.000 0.988 64 E CA 0.992 57.523 56.400 0.218 0.000 0.834 64 E CB -0.007 29.782 29.700 0.149 0.000 0.772 64 E HN 0.666 nan 8.360 nan 0.000 0.479 65 K N 0.829 121.299 120.400 0.117 0.000 2.057 65 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 65 K C 1.958 178.618 176.600 0.101 0.000 1.050 65 K CA 0.786 57.124 56.287 0.084 0.000 0.935 65 K CB 0.031 32.555 32.500 0.040 0.000 0.715 65 K HN 0.083 nan 8.250 nan 0.000 0.439 66 L N 0.347 121.623 121.223 0.087 0.000 2.046 66 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 66 L C 2.449 179.478 176.870 0.265 0.000 1.077 66 L CA 0.976 55.849 54.840 0.054 0.000 0.747 66 L CB -0.548 41.438 42.059 -0.122 0.000 0.896 66 L HN 0.223 nan 8.230 nan 0.000 0.432 67 F N 1.596 121.644 119.950 0.165 0.000 2.075 67 F HA -0.226 4.301 4.527 -0.001 0.000 0.297 67 F C 2.496 178.492 175.800 0.327 0.000 1.113 67 F CA 1.505 59.672 58.000 0.278 0.000 1.218 67 F CB -0.696 38.452 39.000 0.248 0.000 0.984 67 F HN 0.107 nan 8.300 nan 0.000 0.472 68 N N 0.642 119.464 118.700 0.203 0.000 2.060 68 N HA -0.247 4.492 4.740 -0.002 0.000 0.195 68 N C 1.837 177.424 175.510 0.127 0.000 1.028 68 N CA 2.007 55.148 53.050 0.151 0.000 0.861 68 N CB -0.646 37.891 38.487 0.084 0.000 1.029 68 N HN 0.551 nan 8.380 nan 0.000 0.428 69 Q N 0.188 120.063 119.800 0.126 0.000 2.084 69 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 69 Q C 1.149 177.216 176.000 0.112 0.000 0.978 69 Q CA 1.082 56.944 55.803 0.098 0.000 0.844 69 Q CB -0.004 28.780 28.738 0.077 0.000 0.898 69 Q HN 0.375 nan 8.270 nan 0.000 0.426 70 D N -0.017 120.493 120.400 0.184 0.000 2.149 70 D HA -0.097 4.542 4.640 -0.002 0.000 0.201 70 D C 2.014 178.429 176.300 0.192 0.000 0.972 70 D CA 0.791 54.897 54.000 0.178 0.000 0.835 70 D CB -0.066 40.877 40.800 0.237 0.000 0.966 70 D HN 0.052 nan 8.370 nan 0.000 0.476 71 V N 1.112 121.117 119.914 0.152 0.000 2.295 71 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 71 V C 2.136 178.217 176.094 -0.021 0.000 1.049 71 V CA 1.888 64.166 62.300 -0.037 0.000 1.024 71 V CB -0.535 30.950 31.823 -0.563 0.000 0.648 71 V HN 0.072 nan 8.190 nan 0.000 0.447 72 D N 0.033 120.442 120.400 0.015 0.000 2.116 72 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 72 D C 2.120 178.424 176.300 0.007 0.000 0.998 72 D CA 1.661 55.674 54.000 0.021 0.000 0.836 72 D CB -0.177 40.649 40.800 0.043 0.000 0.951 72 D HN 0.397 nan 8.370 nan 0.000 0.449 73 A N 0.309 123.140 122.820 0.017 0.000 1.902 73 A HA 0.020 4.339 4.320 -0.002 0.000 0.217 73 A C 2.318 179.888 177.584 -0.023 0.000 1.181 73 A CA 2.031 54.065 52.037 -0.004 0.000 0.623 73 A CB -1.034 17.964 19.000 -0.003 0.000 0.818 73 A HN 0.320 nan 8.150 nan 0.000 0.443 74 A N -0.304 122.513 122.820 -0.004 0.000 1.865 74 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 74 A C 2.247 179.797 177.584 -0.056 0.000 1.191 74 A CA 2.047 54.081 52.037 -0.005 0.000 0.623 74 A CB -1.176 17.883 19.000 0.098 0.000 0.826 74 A HN 0.438 nan 8.150 nan 0.000 0.444 75 V N -0.005 119.870 119.914 -0.066 0.000 2.231 75 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 75 V C 2.651 178.653 176.094 -0.153 0.000 1.054 75 V CA 2.500 64.720 62.300 -0.132 0.000 1.015 75 V CB -0.919 30.855 31.823 -0.081 0.000 0.638 75 V HN 0.545 nan 8.190 nan 0.000 0.444 76 R N 0.066 120.514 120.500 -0.087 0.000 2.105 76 R HA -0.133 4.206 4.340 -0.002 0.000 0.239 76 R C 2.484 178.736 176.300 -0.080 0.000 1.135 76 R CA 1.475 57.531 56.100 -0.073 0.000 0.967 76 R CB -0.922 29.355 30.300 -0.039 0.000 0.861 76 R HN 0.631 nan 8.270 nan 0.000 0.442 77 G N 1.149 109.905 108.800 -0.075 0.000 2.440 77 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.218 77 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.218 77 G C 1.433 176.276 174.900 -0.095 0.000 1.154 77 G CA 0.695 45.752 45.100 -0.072 0.000 0.767 77 G HN 0.190 nan 8.290 nan 0.000 0.552 78 I N 0.318 120.799 120.570 -0.148 0.000 2.179 78 I HA -0.130 4.039 4.170 -0.002 0.000 0.242 78 I C 2.618 178.621 176.117 -0.191 0.000 1.088 78 I CA 0.813 61.991 61.300 -0.203 0.000 1.357 78 I CB -0.169 37.591 38.000 -0.400 0.000 1.051 78 I HN 0.130 nan 8.210 nan 0.000 0.409 79 L N -0.048 121.053 121.223 -0.204 0.000 2.275 79 L HA -0.116 4.223 4.340 -0.002 0.000 0.215 79 L C 2.349 179.180 176.870 -0.065 0.000 1.119 79 L CA 0.994 55.756 54.840 -0.129 0.000 0.790 79 L CB -0.470 41.522 42.059 -0.113 0.000 0.919 79 L HN 0.163 nan 8.230 nan 0.000 0.443 80 R N -0.497 119.967 120.500 -0.060 0.000 2.297 80 R HA 0.055 4.394 4.340 -0.002 0.000 0.197 80 R C 0.621 176.904 176.300 -0.029 0.000 0.943 80 R CA -0.116 55.962 56.100 -0.036 0.000 1.038 80 R CB -0.017 30.263 30.300 -0.033 0.000 0.957 80 R HN 0.232 nan 8.270 nan 0.000 0.484 81 N N 0.397 119.076 118.700 -0.035 0.000 2.438 81 N HA 0.116 4.855 4.740 -0.002 0.000 0.282 81 N C 0.252 175.756 175.510 -0.010 0.000 1.037 81 N CA 0.069 53.106 53.050 -0.023 0.000 0.942 81 N CB 1.824 40.294 38.487 -0.027 0.000 1.136 81 N HN -0.005 nan 8.380 nan 0.000 0.481 82 A N 4.071 126.889 122.820 -0.003 0.000 1.968 82 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 82 A C 1.811 179.401 177.584 0.010 0.000 1.169 82 A CA 1.218 53.257 52.037 0.004 0.000 0.638 82 A CB -0.005 18.997 19.000 0.003 0.000 0.812 82 A HN 0.681 nan 8.150 nan 0.000 0.446 83 K N -0.318 120.088 120.400 0.010 0.000 2.167 83 K HA 0.219 4.538 4.320 -0.002 0.000 0.203 83 K C 1.618 178.233 176.600 0.026 0.000 1.052 83 K CA 0.696 56.992 56.287 0.016 0.000 0.956 83 K CB -0.180 32.330 32.500 0.017 0.000 0.735 83 K HN 0.468 nan 8.250 nan 0.000 0.451 84 L N 0.110 121.345 121.223 0.021 0.000 2.168 84 L HA 0.041 4.380 4.340 -0.002 0.000 0.203 84 L C 2.356 179.266 176.870 0.067 0.000 1.078 84 L CA 0.694 55.555 54.840 0.035 0.000 0.780 84 L CB -0.286 41.774 42.059 0.001 0.000 0.939 84 L HN 0.107 nan 8.230 nan 0.000 0.451 85 K N 0.818 121.243 120.400 0.040 0.000 2.032 85 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 85 K C -0.549 176.123 176.600 0.121 0.000 1.048 85 K CA 1.662 57.990 56.287 0.067 0.000 0.927 85 K CB -0.787 31.730 32.500 0.028 0.000 0.712 85 K HN 0.136 nan 8.250 nan 0.000 0.441 86 P HA -0.132 nan 4.420 nan 0.000 0.216 86 P C 1.426 178.778 177.300 0.086 0.000 1.150 86 P CA 1.020 64.163 63.100 0.072 0.000 0.837 86 P CB 0.022 31.748 31.700 0.043 0.000 0.786 87 V N -1.426 118.546 119.914 0.097 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.002 0.000 0.245 87 V C 2.366 178.550 176.094 0.150 0.000 1.045 87 V CA 1.669 64.030 62.300 0.101 0.000 1.024 87 V CB -1.503 30.371 31.823 0.085 0.000 0.651 87 V HN 0.014 nan 8.190 nan 0.000 0.449 88 Y N 1.493 121.826 120.300 0.054 0.000 2.128 88 Y HA -0.257 4.291 4.550 -0.003 0.000 0.284 88 Y C 2.418 178.354 175.900 0.059 0.000 1.154 88 Y CA 2.091 60.229 58.100 0.064 0.000 1.149 88 Y CB -0.321 38.167 38.460 0.046 0.000 0.976 88 Y HN 0.288 nan 8.280 nan 0.000 0.505 89 D N -0.835 119.678 120.400 0.189 0.000 2.182 89 D HA -0.168 4.471 4.640 -0.002 0.000 0.201 89 D C 2.361 178.673 176.300 0.021 0.000 0.986 89 D CA 1.587 55.644 54.000 0.094 0.000 0.847 89 D CB -0.418 40.448 40.800 0.109 0.000 0.942 89 D HN 0.486 nan 8.370 nan 0.000 0.467 90 S N -0.599 115.122 115.700 0.035 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.002 0.000 0.228 90 S C 1.026 175.655 174.600 0.048 0.000 0.995 90 S CA -0.117 58.105 58.200 0.037 0.000 0.934 90 S CB -0.143 63.083 63.200 0.043 0.000 0.771 90 S HN 0.087 nan 8.310 nan 0.000 0.522 91 L N 3.070 124.296 121.223 0.006 0.000 2.421 91 L HA 0.359 4.698 4.340 -0.002 0.000 0.263 91 L C 0.704 177.538 176.870 -0.059 0.000 1.122 91 L CA -0.919 53.936 54.840 0.025 0.000 0.804 91 L CB 0.453 42.509 42.059 -0.005 0.000 1.150 91 L HN 0.376 nan 8.230 nan 0.000 0.457 92 D N 1.209 121.582 120.400 -0.045 0.000 2.393 92 D HA 0.056 4.695 4.640 -0.002 0.000 0.246 92 D C 0.759 176.972 176.300 -0.146 0.000 1.275 92 D CA -0.099 53.848 54.000 -0.088 0.000 0.979 92 D CB 1.169 41.912 40.800 -0.096 0.000 1.101 92 D HN 0.562 nan 8.370 nan 0.000 0.505 93 A N 0.182 122.932 122.820 -0.118 0.000 1.930 93 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 93 A C 2.388 179.888 177.584 -0.139 0.000 1.175 93 A CA 1.160 53.138 52.037 -0.099 0.000 0.627 93 A CB -0.781 18.207 19.000 -0.020 0.000 0.815 93 A HN 0.412 nan 8.150 nan 0.000 0.443 94 V N 0.002 119.766 119.914 -0.250 0.000 2.358 94 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 94 V C 2.546 178.322 176.094 -0.530 0.000 1.047 94 V CA 2.068 64.049 62.300 -0.532 0.000 1.035 94 V CB -0.782 30.580 31.823 -0.768 0.000 0.658 94 V HN 0.507 nan 8.190 nan 0.000 0.452 95 R N -0.337 119.930 120.500 -0.389 0.000 2.153 95 R HA 0.012 4.351 4.340 -0.002 0.000 0.218 95 R C 2.498 178.691 176.300 -0.178 0.000 1.072 95 R CA 0.599 56.511 56.100 -0.314 0.000 0.990 95 R CB -0.247 29.948 30.300 -0.175 0.000 0.889 95 R HN 0.474 nan 8.270 nan 0.000 0.452 96 R N 0.677 121.064 120.500 -0.188 0.000 2.091 96 R HA -0.125 4.214 4.340 -0.002 0.000 0.238 96 R C 2.321 178.608 176.300 -0.022 0.000 1.136 96 R CA 1.563 57.557 56.100 -0.177 0.000 0.959 96 R CB -0.410 29.658 30.300 -0.386 0.000 0.856 96 R HN 0.183 nan 8.270 nan 0.000 0.437 97 A N 1.165 123.931 122.820 -0.091 0.000 1.908 97 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 97 A C 2.359 179.863 177.584 -0.133 0.000 1.181 97 A CA 1.831 53.845 52.037 -0.039 0.000 0.627 97 A CB -0.646 18.408 19.000 0.089 0.000 0.818 97 A HN 0.427 nan 8.150 nan 0.000 0.445 98 A N -0.384 122.223 122.820 -0.354 0.000 1.930 98 A HA 0.230 4.549 4.320 -0.002 0.000 0.217 98 A C 2.471 179.860 177.584 -0.324 0.000 1.175 98 A CA 1.862 53.550 52.037 -0.582 0.000 0.627 98 A CB -0.884 17.213 19.000 -1.505 0.000 0.815 98 A HN 1.023 nan 8.150 nan 0.000 0.443 99 A N 0.153 122.954 122.820 -0.032 0.000 1.898 99 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 99 A C 2.075 179.740 177.584 0.134 0.000 1.181 99 A CA 1.431 53.624 52.037 0.260 0.000 0.620 99 A CB -0.607 18.636 19.000 0.405 0.000 0.819 99 A HN 0.501 nan 8.150 nan 0.000 0.442 100 I N -0.034 120.605 120.570 0.116 0.000 2.226 100 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 100 I C 2.512 178.670 176.117 0.068 0.000 1.100 100 I CA 1.388 62.733 61.300 0.075 0.000 1.374 100 I CB -0.556 37.471 38.000 0.045 0.000 1.057 100 I HN 0.408 nan 8.210 nan 0.000 0.413 101 N N 1.480 120.193 118.700 0.022 0.000 2.036 101 N HA -0.211 4.528 4.740 -0.002 0.000 0.195 101 N C 1.987 177.564 175.510 0.112 0.000 1.037 101 N CA 1.896 54.974 53.050 0.046 0.000 0.855 101 N CB -0.138 38.370 38.487 0.034 0.000 1.033 101 N HN 0.281 nan 8.380 nan 0.000 0.423 102 M N 0.070 119.689 119.600 0.033 0.000 2.080 102 M HA -0.159 4.320 4.480 -0.002 0.000 0.260 102 M C 2.278 178.532 176.300 -0.078 0.000 1.068 102 M CA 1.246 56.481 55.300 -0.109 0.000 1.109 102 M CB -0.296 32.132 32.600 -0.286 0.000 1.342 102 M HN -0.032 nan 8.290 nan 0.000 0.405 103 V N -0.138 119.769 119.914 -0.012 0.000 2.295 103 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 103 V C 2.128 178.258 176.094 0.060 0.000 1.049 103 V CA 1.880 64.178 62.300 -0.003 0.000 1.024 103 V CB -0.812 31.010 31.823 -0.001 0.000 0.648 103 V HN 0.347 nan 8.190 nan 0.000 0.447 104 F N 0.656 120.592 119.950 -0.023 0.000 2.115 104 F HA -0.311 4.215 4.527 -0.002 0.000 0.300 104 F C 2.600 178.418 175.800 0.030 0.000 1.092 104 F CA 2.527 60.535 58.000 0.013 0.000 1.245 104 F CB -0.208 38.815 39.000 0.040 0.000 0.995 104 F HN 0.147 nan 8.300 nan 0.000 0.481 105 Q N -0.235 119.745 119.800 0.301 0.000 2.083 105 Q HA -0.158 4.181 4.340 -0.002 0.000 0.198 105 Q C 1.864 177.918 176.000 0.089 0.000 0.969 105 Q CA 1.827 57.770 55.803 0.234 0.000 0.838 105 Q CB -0.011 28.886 28.738 0.266 0.000 0.900 105 Q HN 0.643 nan 8.270 nan 0.000 0.436 106 M N -2.915 116.691 119.600 0.010 0.000 2.289 106 M HA 0.411 4.890 4.480 -0.002 0.000 0.335 106 M C 0.254 176.537 176.300 -0.029 0.000 0.961 106 M CA 0.395 55.690 55.300 -0.008 0.000 1.018 106 M CB 1.693 34.263 32.600 -0.050 0.000 1.678 106 M HN 0.081 nan 8.290 nan 0.000 0.589 107 G N 2.698 111.468 108.800 -0.050 0.000 2.733 107 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.686 107 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.686 107 G C 0.024 174.896 174.900 -0.047 0.000 1.373 107 G CA 0.074 45.141 45.100 -0.056 0.000 0.838 107 G HN 0.791 nan 8.290 nan 0.000 0.588 108 E N -0.619 119.554 120.200 -0.044 0.000 2.204 108 E HA -0.095 4.254 4.350 -0.002 0.000 0.194 108 E C 2.098 178.688 176.600 -0.017 0.000 0.989 108 E CA 1.777 58.156 56.400 -0.036 0.000 0.824 108 E CB -0.280 29.397 29.700 -0.039 0.000 0.756 108 E HN 0.498 nan 8.360 nan 0.000 0.477 109 T N 0.790 115.337 114.554 -0.011 0.000 2.746 109 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 109 T C 1.861 176.581 174.700 0.033 0.000 1.039 109 T CA 1.356 63.460 62.100 0.007 0.000 1.142 109 T CB -0.645 68.224 68.868 0.002 0.000 0.866 109 T HN 0.489 nan 8.240 nan 0.000 0.444 110 G N 1.410 110.230 108.800 0.033 0.000 2.480 110 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.216 110 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.216 110 G C 1.709 176.686 174.900 0.129 0.000 1.200 110 G CA 1.164 46.315 45.100 0.084 0.000 0.782 110 G HN 0.436 nan 8.290 nan 0.000 0.554 111 V N 1.806 121.712 119.914 -0.013 0.000 2.295 111 V HA -0.136 3.983 4.120 -0.002 0.000 0.246 111 V C 3.359 179.498 176.094 0.076 0.000 1.049 111 V CA 1.985 64.231 62.300 -0.090 0.000 1.024 111 V CB -1.144 30.574 31.823 -0.176 0.000 0.648 111 V HN 0.488 nan 8.190 nan 0.000 0.447 112 A N 0.792 123.645 122.820 0.053 0.000 2.032 112 A HA -0.156 4.163 4.320 -0.002 0.000 0.221 112 A C 2.278 179.918 177.584 0.093 0.000 1.165 112 A CA 1.880 53.953 52.037 0.060 0.000 0.645 112 A CB -1.095 17.924 19.000 0.030 0.000 0.807 112 A HN 0.595 nan 8.150 nan 0.000 0.453 113 G N -2.179 106.704 108.800 0.137 0.000 2.679 113 G HA2 0.069 4.028 3.960 -0.002 0.000 0.212 113 G HA3 0.069 4.028 3.960 -0.002 0.000 0.212 113 G C 0.448 175.399 174.900 0.085 0.000 1.137 113 G CA 0.097 45.260 45.100 0.105 0.000 0.787 113 G HN 0.392 nan 8.290 nan 0.000 0.534 114 F N 2.115 122.045 119.950 -0.033 0.000 2.913 114 F HA 0.228 4.753 4.527 -0.003 0.000 0.306 114 F C 2.041 177.819 175.800 -0.037 0.000 1.205 114 F CA -0.446 57.533 58.000 -0.035 0.000 1.359 114 F CB -0.499 38.464 39.000 -0.063 0.000 1.260 114 F HN -0.064 nan 8.300 nan 0.000 0.545 115 T N -0.474 114.119 114.554 0.066 0.000 2.592 115 T HA -0.290 4.059 4.350 -0.002 0.000 0.267 115 T C 2.044 176.753 174.700 0.015 0.000 1.060 115 T CA 1.993 64.111 62.100 0.030 0.000 1.167 115 T CB -0.117 68.752 68.868 0.001 0.000 0.863 115 T HN 0.354 nan 8.240 nan 0.000 0.431 116 N N 0.926 119.625 118.700 -0.001 0.000 2.120 116 N HA -0.037 4.702 4.740 -0.002 0.000 0.188 116 N C 2.228 177.736 175.510 -0.003 0.000 1.024 116 N CA 1.143 54.187 53.050 -0.010 0.000 0.852 116 N CB -0.545 37.929 38.487 -0.023 0.000 1.003 116 N HN 0.303 nan 8.380 nan 0.000 0.424 117 S N 1.417 117.136 115.700 0.031 0.000 2.368 117 S HA 0.024 4.493 4.470 -0.002 0.000 0.225 117 S C 2.197 176.779 174.600 -0.029 0.000 1.030 117 S CA 0.599 58.815 58.200 0.027 0.000 0.999 117 S CB -0.241 63.035 63.200 0.127 0.000 0.844 117 S HN 0.230 nan 8.310 nan 0.000 0.459 118 L N 1.012 122.234 121.223 -0.002 0.000 2.017 118 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 118 L C 2.771 179.620 176.870 -0.036 0.000 1.073 118 L CA 1.380 56.206 54.840 -0.024 0.000 0.745 118 L CB -0.483 41.583 42.059 0.011 0.000 0.894 118 L HN 0.241 nan 8.230 nan 0.000 0.432 119 R N 0.083 120.565 120.500 -0.029 0.000 2.105 119 R HA -0.189 4.150 4.340 -0.002 0.000 0.239 119 R C 2.281 178.536 176.300 -0.075 0.000 1.135 119 R CA 1.695 57.769 56.100 -0.043 0.000 0.967 119 R CB -0.133 30.146 30.300 -0.035 0.000 0.861 119 R HN 0.317 nan 8.270 nan 0.000 0.442 120 M N 0.057 119.608 119.600 -0.081 0.000 2.200 120 M HA -0.099 4.380 4.480 -0.002 0.000 0.265 120 M C 2.145 178.337 176.300 -0.179 0.000 1.066 120 M CA 1.220 56.448 55.300 -0.120 0.000 1.127 120 M CB -0.033 32.515 32.600 -0.088 0.000 1.379 120 M HN 0.141 nan 8.290 nan 0.000 0.420 121 L N -0.194 120.949 121.223 -0.132 0.000 2.042 121 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 121 L C 2.636 179.427 176.870 -0.132 0.000 1.076 121 L CA 1.554 56.335 54.840 -0.098 0.000 0.749 121 L CB -0.706 41.302 42.059 -0.084 0.000 0.893 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N -0.044 119.700 119.800 -0.094 0.000 2.124 122 Q HA -0.249 4.090 4.340 -0.002 0.000 0.202 122 Q C 2.018 177.930 176.000 -0.146 0.000 0.977 122 Q CA 1.509 57.266 55.803 -0.076 0.000 0.850 122 Q CB 0.076 28.789 28.738 -0.041 0.000 0.901 122 Q HN 0.535 nan 8.270 nan 0.000 0.429 123 Q N -0.277 119.403 119.800 -0.201 0.000 2.403 123 Q HA 0.029 4.368 4.340 -0.002 0.000 0.203 123 Q C -0.416 175.351 176.000 -0.388 0.000 0.932 123 Q CA 0.258 55.925 55.803 -0.225 0.000 0.945 123 Q CB 0.488 29.119 28.738 -0.178 0.000 1.045 123 Q HN 0.213 nan 8.270 nan 0.000 0.511 124 K N 0.023 120.029 120.400 -0.657 0.000 3.192 124 K HA -0.190 4.129 4.320 -0.002 0.000 0.278 124 K C -0.714 175.078 176.600 -1.347 0.000 1.164 124 K CA 0.466 55.908 56.287 -1.408 0.000 0.816 124 K CB -1.395 30.581 32.500 -0.874 0.000 1.256 124 K HN 0.213 nan 8.250 nan 0.000 0.497 125 R N 0.410 120.448 120.500 -0.770 0.000 3.235 125 R HA 0.097 4.436 4.340 -0.002 0.000 0.232 125 R C 0.751 176.907 176.300 -0.239 0.000 1.475 125 R CA -0.221 55.621 56.100 -0.430 0.000 1.405 125 R CB -0.278 29.882 30.300 -0.234 0.000 1.266 125 R HN 0.279 nan 8.270 nan 0.000 0.650 126 W N 0.598 121.895 121.300 -0.004 0.000 2.355 126 W HA -0.152 4.508 4.660 -0.000 0.000 0.309 126 W C 1.202 177.730 176.519 0.015 0.000 1.206 126 W CA 0.426 57.777 57.345 0.010 0.000 1.284 126 W CB 0.033 29.508 29.460 0.026 0.000 1.145 126 W HN 0.391 nan 8.180 nan 0.000 0.502 127 D N 0.158 120.684 120.400 0.211 0.000 2.144 127 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 127 D C 1.735 178.081 176.300 0.077 0.000 0.978 127 D CA 1.410 55.487 54.000 0.128 0.000 0.833 127 D CB -0.355 40.499 40.800 0.090 0.000 0.961 127 D HN 0.232 nan 8.370 nan 0.000 0.470 128 E N 0.293 120.518 120.200 0.042 0.000 2.107 128 E HA 0.000 4.349 4.350 -0.002 0.000 0.191 128 E C 2.065 178.678 176.600 0.021 0.000 0.982 128 E CA 0.856 57.264 56.400 0.014 0.000 0.809 128 E CB -0.046 29.642 29.700 -0.019 0.000 0.756 128 E HN 0.197 nan 8.360 nan 0.000 0.459 129 A N 1.471 124.311 122.820 0.033 0.000 1.908 129 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 129 A C 2.400 180.032 177.584 0.079 0.000 1.181 129 A CA 1.849 53.909 52.037 0.038 0.000 0.627 129 A CB -0.859 18.158 19.000 0.029 0.000 0.818 129 A HN 0.305 nan 8.150 nan 0.000 0.445 130 A N -0.640 122.250 122.820 0.116 0.000 1.883 130 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 130 A C 2.260 179.880 177.584 0.060 0.000 1.186 130 A CA 1.897 54.011 52.037 0.127 0.000 0.624 130 A CB -1.011 18.069 19.000 0.134 0.000 0.822 130 A HN 0.410 nan 8.150 nan 0.000 0.444 131 V N 1.127 121.059 119.914 0.031 0.000 2.295 131 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 131 V C 2.536 178.621 176.094 -0.016 0.000 1.049 131 V CA 2.207 64.499 62.300 -0.013 0.000 1.024 131 V CB -0.925 30.893 31.823 -0.008 0.000 0.648 131 V HN 0.755 nan 8.190 nan 0.000 0.447 132 N N 0.094 118.804 118.700 0.017 0.000 2.166 132 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 132 N C 1.879 177.445 175.510 0.094 0.000 1.019 132 N CA 1.385 54.453 53.050 0.029 0.000 0.856 132 N CB -0.064 38.438 38.487 0.025 0.000 0.993 132 N HN 0.435 nan 8.380 nan 0.000 0.426 133 L N 0.782 122.105 121.223 0.167 0.000 2.131 133 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 133 L C 2.549 179.628 176.870 0.348 0.000 1.092 133 L CA 1.053 56.120 54.840 0.378 0.000 0.759 133 L CB -0.392 41.924 42.059 0.430 0.000 0.903 133 L HN 0.156 nan 8.230 nan 0.000 0.435 134 A N -0.235 122.596 122.820 0.018 0.000 2.067 134 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 134 A C 1.294 178.724 177.584 -0.256 0.000 1.158 134 A CA 0.956 52.726 52.037 -0.444 0.000 0.661 134 A CB -0.300 18.272 19.000 -0.714 0.000 0.801 134 A HN 0.284 nan 8.150 nan 0.000 0.452 135 K N 1.686 122.055 120.400 -0.051 0.000 2.307 135 K HA 0.286 4.605 4.320 -0.002 0.000 0.240 135 K C -0.704 175.932 176.600 0.060 0.000 1.214 135 K CA 0.240 56.524 56.287 -0.005 0.000 1.149 135 K CB -0.020 32.467 32.500 -0.021 0.000 1.668 135 K HN 0.485 nan 8.250 nan 0.000 0.314 136 S N -0.827 114.969 115.700 0.160 0.000 2.547 136 S HA 0.267 4.736 4.470 -0.002 0.000 0.270 136 S C 0.498 175.264 174.600 0.275 0.000 1.150 136 S CA -1.190 57.140 58.200 0.217 0.000 0.850 136 S CB 1.910 65.376 63.200 0.444 0.000 1.118 136 S HN 0.523 nan 8.310 nan 0.000 0.461 137 R N 0.028 120.669 120.500 0.236 0.000 2.081 137 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 137 R C 1.869 178.355 176.300 0.309 0.000 1.131 137 R CA 2.077 58.310 56.100 0.222 0.000 0.960 137 R CB -0.525 29.880 30.300 0.176 0.000 0.856 137 R HN 0.796 nan 8.270 nan 0.000 0.436 138 W N 0.781 122.218 121.300 0.228 0.000 2.304 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.315 138 W C 1.906 178.555 176.519 0.217 0.000 1.233 138 W CA 2.087 59.574 57.345 0.237 0.000 1.261 138 W CB -0.935 28.728 29.460 0.339 0.000 1.150 138 W HN 0.238 nan 8.180 nan 0.000 0.494 139 Y N 1.478 121.754 120.300 -0.040 0.000 2.200 139 Y HA -0.212 4.338 4.550 -0.001 0.000 0.290 139 Y C 2.165 177.966 175.900 -0.164 0.000 1.137 139 Y CA 2.708 60.616 58.100 -0.320 0.000 1.163 139 Y CB -0.943 37.443 38.460 -0.123 0.000 0.988 139 Y HN 0.030 nan 8.280 nan 0.000 0.518 140 N N -0.584 118.157 118.700 0.068 0.000 2.244 140 N HA -0.172 4.567 4.740 -0.002 0.000 0.183 140 N C 1.672 177.136 175.510 -0.077 0.000 1.016 140 N CA 1.255 54.302 53.050 -0.005 0.000 0.866 140 N CB -0.064 38.480 38.487 0.094 0.000 0.980 140 N HN 0.352 nan 8.380 nan 0.000 0.430 141 Q N -0.354 119.423 119.800 -0.038 0.000 2.096 141 Q HA 0.023 4.362 4.340 -0.002 0.000 0.197 141 Q C 0.596 176.535 176.000 -0.102 0.000 0.964 141 Q CA 1.183 56.964 55.803 -0.037 0.000 0.838 141 Q CB -0.142 28.618 28.738 0.036 0.000 0.906 141 Q HN 0.447 nan 8.270 nan 0.000 0.444 142 T N -2.011 112.429 114.554 -0.189 0.000 3.504 142 T HA 0.288 4.637 4.350 -0.002 0.000 0.286 142 T C -2.287 172.171 174.700 -0.405 0.000 1.530 142 T CA -1.543 60.426 62.100 -0.218 0.000 1.652 142 T CB 1.323 70.126 68.868 -0.109 0.000 0.895 142 T HN -0.097 nan 8.240 nan 0.000 0.674 143 P HA -0.101 nan 4.420 nan 0.000 0.215 143 P C 1.192 178.213 177.300 -0.464 0.000 1.153 143 P CA 1.119 63.791 63.100 -0.713 0.000 0.853 143 P CB 0.202 31.524 31.700 -0.630 0.000 0.788 144 N N -0.096 118.433 118.700 -0.286 0.000 2.069 144 N HA -0.160 4.579 4.740 -0.002 0.000 0.191 144 N C 2.014 177.418 175.510 -0.177 0.000 1.031 144 N CA 1.115 54.049 53.050 -0.193 0.000 0.852 144 N CB -0.884 37.521 38.487 -0.136 0.000 1.018 144 N HN 0.195 nan 8.380 nan 0.000 0.423 145 R N 0.699 121.102 120.500 -0.161 0.000 2.066 145 R HA 0.025 4.364 4.340 -0.002 0.000 0.232 145 R C 2.001 178.244 176.300 -0.095 0.000 1.131 145 R CA 1.325 57.379 56.100 -0.078 0.000 0.955 145 R CB -0.299 30.009 30.300 0.013 0.000 0.851 145 R HN 0.169 nan 8.270 nan 0.000 0.432 146 A N 1.671 124.284 122.820 -0.345 0.000 1.892 146 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 146 A C 2.052 179.537 177.584 -0.165 0.000 1.188 146 A CA 1.894 53.556 52.037 -0.624 0.000 0.631 146 A CB -0.485 17.710 19.000 -1.342 0.000 0.822 146 A HN 0.398 nan 8.150 nan 0.000 0.447 147 K N -0.769 119.570 120.400 -0.102 0.000 2.113 147 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 147 K C 2.311 178.920 176.600 0.016 0.000 1.047 147 K CA 1.634 57.942 56.287 0.034 0.000 0.928 147 K CB -0.219 32.279 32.500 -0.004 0.000 0.716 147 K HN 0.425 nan 8.250 nan 0.000 0.446 148 R N 0.334 120.800 120.500 -0.057 0.000 2.075 148 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 148 R C 2.322 178.671 176.300 0.083 0.000 1.126 148 R CA 1.191 57.213 56.100 -0.131 0.000 0.963 148 R CB -0.310 29.733 30.300 -0.429 0.000 0.858 148 R HN 0.033 nan 8.270 nan 0.000 0.435 149 V N 1.281 121.310 119.914 0.192 0.000 2.323 149 V HA -0.191 3.928 4.120 -0.002 0.000 0.244 149 V C 2.267 178.498 176.094 0.227 0.000 1.041 149 V CA 1.499 63.944 62.300 0.242 0.000 1.025 149 V CB -0.341 31.734 31.823 0.420 0.000 0.656 149 V HN 0.243 nan 8.190 nan 0.000 0.451 150 I N 0.268 121.050 120.570 0.354 0.000 2.208 150 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 150 I C 2.517 178.781 176.117 0.245 0.000 1.097 150 I CA 1.928 63.461 61.300 0.389 0.000 1.363 150 I CB -0.580 37.608 38.000 0.313 0.000 1.051 150 I HN 0.325 nan 8.210 nan 0.000 0.413 151 T N -0.262 114.374 114.554 0.138 0.000 2.821 151 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 151 T C 1.883 176.592 174.700 0.015 0.000 1.046 151 T CA 1.894 64.036 62.100 0.069 0.000 1.139 151 T CB -0.299 68.589 68.868 0.034 0.000 0.871 151 T HN 0.379 nan 8.240 nan 0.000 0.454 152 T N 1.619 116.164 114.554 -0.014 0.000 2.746 152 T HA -0.018 4.332 4.350 -0.002 0.000 0.267 152 T C 1.522 176.083 174.700 -0.231 0.000 1.039 152 T CA 0.914 62.907 62.100 -0.178 0.000 1.142 152 T CB -0.407 68.326 68.868 -0.224 0.000 0.866 152 T HN 0.243 nan 8.240 nan 0.000 0.444 153 F N 1.226 121.117 119.950 -0.099 0.000 2.206 153 F HA 0.150 4.676 4.527 -0.001 0.000 0.298 153 F C 2.530 178.207 175.800 -0.204 0.000 1.090 153 F CA 0.467 58.389 58.000 -0.130 0.000 1.323 153 F CB -0.356 38.675 39.000 0.051 0.000 1.028 153 F HN -0.024 nan 8.300 nan 0.000 0.492 154 R N -0.234 120.335 120.500 0.116 0.000 2.090 154 R HA -0.111 4.228 4.340 -0.002 0.000 0.228 154 R C 2.031 178.252 176.300 -0.131 0.000 1.110 154 R CA 1.936 58.079 56.100 0.072 0.000 0.973 154 R CB -0.261 30.109 30.300 0.118 0.000 0.869 154 R HN 0.387 nan 8.270 nan 0.000 0.440 155 T N -4.592 109.856 114.554 -0.177 0.000 3.015 155 T HA 0.192 4.541 4.350 -0.002 0.000 0.250 155 T C 1.267 175.777 174.700 -0.316 0.000 1.057 155 T CA 0.480 62.462 62.100 -0.197 0.000 1.066 155 T CB 0.713 69.515 68.868 -0.111 0.000 0.959 155 T HN 0.345 nan 8.240 nan 0.000 0.488 156 G N 2.017 110.563 108.800 -0.422 0.000 2.203 156 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.263 156 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.263 156 G C 0.247 174.904 174.900 -0.406 0.000 1.012 156 G CA 0.889 45.712 45.100 -0.461 0.000 0.749 156 G HN 1.237 nan 8.290 nan 0.000 0.512 157 T N -4.721 109.622 114.554 -0.352 0.000 2.910 157 T HA 0.575 4.924 4.350 -0.002 0.000 0.287 157 T C 0.524 175.008 174.700 -0.359 0.000 1.050 157 T CA -0.498 61.418 62.100 -0.307 0.000 1.011 157 T CB 1.330 70.131 68.868 -0.111 0.000 1.195 157 T HN 0.258 nan 8.240 nan 0.000 0.540 158 W N 0.244 121.542 121.300 -0.002 0.000 3.388 158 W HA 0.227 4.886 4.660 -0.001 0.000 0.324 158 W C 1.017 177.600 176.519 0.107 0.000 1.250 158 W CA -0.541 56.836 57.345 0.052 0.000 1.809 158 W CB -0.103 29.366 29.460 0.016 0.000 1.083 158 W HN 0.739 nan 8.180 nan 0.000 0.685 159 D N 1.034 121.562 120.400 0.213 0.000 2.133 159 D HA -0.256 4.383 4.640 -0.002 0.000 0.192 159 D C 2.259 178.635 176.300 0.127 0.000 1.001 159 D CA 2.049 56.135 54.000 0.144 0.000 0.844 159 D CB -0.719 40.119 40.800 0.065 0.000 0.944 159 D HN 0.167 nan 8.370 nan 0.000 0.447 160 A N -0.538 122.345 122.820 0.106 0.000 2.125 160 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 160 A C 1.423 178.910 177.584 -0.162 0.000 1.156 160 A CA 1.023 53.028 52.037 -0.053 0.000 0.671 160 A CB -0.685 18.236 19.000 -0.131 0.000 0.794 160 A HN 0.325 nan 8.150 nan 0.000 0.459 161 Y N -0.493 119.878 120.300 0.118 0.000 2.458 161 Y HA 0.250 4.799 4.550 -0.002 0.000 0.256 161 Y C 0.996 176.931 175.900 0.058 0.000 1.159 161 Y CA 0.059 58.218 58.100 0.098 0.000 1.261 161 Y CB 0.299 38.849 38.460 0.149 0.000 1.119 161 Y HN 0.143 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.500 120.400 0.166 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.349 56.287 0.103 0.000 0.838 162 K CB 0.000 32.567 32.500 0.111 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543