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 1jqu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTLDA YKNL 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 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 N N 1.267 119.985 118.700 0.029 0.000 2.251 2 N HA -0.225 4.515 4.740 -0.000 0.000 0.196 2 N C 1.332 176.839 175.510 -0.006 0.000 0.993 2 N CA 1.745 54.787 53.050 -0.014 0.000 0.896 2 N CB -0.074 38.383 38.487 -0.050 0.000 0.994 2 N HN 0.227 nan 8.380 nan 0.000 0.452 3 I N 0.105 120.724 120.570 0.082 0.000 2.439 3 I HA -0.133 4.036 4.170 -0.000 0.000 0.251 3 I C 1.655 177.932 176.117 0.268 0.000 1.139 3 I CA 0.692 62.098 61.300 0.177 0.000 1.438 3 I CB -0.540 37.630 38.000 0.284 0.000 1.085 3 I HN 0.039 nan 8.210 nan 0.000 0.427 4 F N 1.212 121.092 119.950 -0.117 0.000 2.163 4 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 4 F C 2.454 178.099 175.800 -0.259 0.000 1.094 4 F CA 1.626 59.337 58.000 -0.482 0.000 1.290 4 F CB -0.239 38.387 39.000 -0.623 0.000 1.017 4 F HN 0.081 nan 8.300 nan 0.000 0.483 5 E N -0.019 120.149 120.200 -0.053 0.000 2.085 5 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 5 E C 2.317 178.844 176.600 -0.122 0.000 0.994 5 E CA 1.815 58.157 56.400 -0.096 0.000 0.801 5 E CB -0.269 29.410 29.700 -0.034 0.000 0.743 5 E HN 0.503 nan 8.360 nan 0.000 0.453 6 M N -0.025 119.486 119.600 -0.148 0.000 2.175 6 M HA -0.140 4.339 4.480 -0.000 0.000 0.264 6 M C 1.612 177.898 176.300 -0.024 0.000 1.063 6 M CA 1.059 56.255 55.300 -0.173 0.000 1.119 6 M CB 0.172 32.571 32.600 -0.335 0.000 1.377 6 M HN 0.165 nan 8.290 nan 0.000 0.415 7 L N 0.846 122.004 121.223 -0.108 0.000 2.131 7 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 7 L C 2.540 179.302 176.870 -0.179 0.000 1.087 7 L CA 1.675 56.431 54.840 -0.140 0.000 0.767 7 L CB -1.135 40.855 42.059 -0.116 0.000 0.917 7 L HN 0.459 nan 8.230 nan 0.000 0.441 8 R N -0.235 120.075 120.500 -0.317 0.000 2.096 8 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 8 R C 2.075 178.285 176.300 -0.150 0.000 1.127 8 R CA 1.569 57.472 56.100 -0.328 0.000 0.968 8 R CB -0.834 29.146 30.300 -0.534 0.000 0.861 8 R HN 0.237 nan 8.270 nan 0.000 0.440 9 I N 1.114 121.640 120.570 -0.074 0.000 2.286 9 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 9 I C 1.464 177.568 176.117 -0.021 0.000 1.104 9 I CA 1.345 62.634 61.300 -0.018 0.000 1.397 9 I CB -0.247 37.797 38.000 0.073 0.000 1.072 9 I HN 0.202 nan 8.210 nan 0.000 0.417 10 D N 0.698 121.109 120.400 0.018 0.000 2.149 10 D HA -0.026 4.614 4.640 -0.000 0.000 0.201 10 D C 0.425 176.731 176.300 0.011 0.000 0.972 10 D CA 1.015 55.026 54.000 0.018 0.000 0.835 10 D CB 0.087 40.934 40.800 0.078 0.000 0.966 10 D HN 0.403 nan 8.370 nan 0.000 0.476 11 E N -0.314 119.888 120.200 0.003 0.000 2.210 11 E HA 0.538 4.888 4.350 -0.000 0.000 0.266 11 E C 0.148 176.740 176.600 -0.013 0.000 0.883 11 E CA -0.644 55.772 56.400 0.028 0.000 0.761 11 E CB 2.167 31.922 29.700 0.091 0.000 1.156 11 E HN -0.048 nan 8.360 nan 0.000 0.412 12 G N 2.017 110.810 108.800 -0.011 0.000 2.667 12 G HA2 0.209 4.169 3.960 -0.000 0.000 0.250 12 G HA3 0.209 4.169 3.960 -0.000 0.000 0.250 12 G C -0.497 174.388 174.900 -0.025 0.000 1.212 12 G CA -0.506 44.568 45.100 -0.044 0.000 0.874 12 G HN 0.389 nan 8.290 nan 0.000 0.561 13 L N 0.613 121.805 121.223 -0.053 0.000 2.287 13 L HA 0.737 5.077 4.340 -0.000 0.000 0.287 13 L C -0.491 176.387 176.870 0.013 0.000 1.022 13 L CA -0.765 54.066 54.840 -0.014 0.000 0.814 13 L CB 1.460 43.472 42.059 -0.078 0.000 1.217 13 L HN 0.532 nan 8.230 nan 0.000 0.420 14 R N 4.066 124.616 120.500 0.083 0.000 2.445 14 R HA 0.421 4.761 4.340 -0.000 0.000 0.308 14 R C 0.433 176.817 176.300 0.139 0.000 0.961 14 R CA -0.532 55.603 56.100 0.057 0.000 0.862 14 R CB 1.445 31.716 30.300 -0.048 0.000 1.144 14 R HN 0.780 nan 8.270 nan 0.000 0.447 15 L N 2.622 123.900 121.223 0.091 0.000 2.611 15 L HA 0.239 4.579 4.340 -0.000 0.000 0.229 15 L C 0.044 176.979 176.870 0.108 0.000 1.137 15 L CA 0.468 55.365 54.840 0.096 0.000 0.901 15 L CB -0.580 41.516 42.059 0.061 0.000 1.098 15 L HN 0.527 nan 8.230 nan 0.000 0.456 16 K N -0.258 120.233 120.400 0.151 0.000 2.536 16 K HA 0.432 4.751 4.320 -0.000 0.000 0.269 16 K C -0.403 176.357 176.600 0.267 0.000 0.965 16 K CA -0.682 55.697 56.287 0.155 0.000 0.860 16 K CB 2.022 34.584 32.500 0.104 0.000 1.423 16 K HN -0.145 nan 8.250 nan 0.000 0.438 17 I N 3.469 124.147 120.570 0.179 0.000 2.932 17 I HA 0.023 4.193 4.170 -0.000 0.000 0.295 17 I C -0.453 175.872 176.117 0.347 0.000 1.227 17 I CA 0.668 62.071 61.300 0.171 0.000 1.429 17 I CB -0.111 37.890 38.000 0.001 0.000 1.339 17 I HN 0.670 nan 8.210 nan 0.000 0.589 18 Y N 2.332 122.756 120.300 0.206 0.000 2.583 18 Y HA 0.399 4.949 4.550 -0.000 0.000 0.330 18 Y C -1.613 174.434 175.900 0.246 0.000 1.185 18 Y CA -1.776 56.449 58.100 0.209 0.000 1.107 18 Y CB 0.466 39.001 38.460 0.124 0.000 1.344 18 Y HN 0.422 nan 8.280 nan 0.000 0.463 19 K N 3.033 123.561 120.400 0.213 0.000 2.258 19 K HA 0.293 4.613 4.320 -0.000 0.000 0.284 19 K C -0.588 176.068 176.600 0.093 0.000 1.051 19 K CA -0.616 55.677 56.287 0.010 0.000 0.923 19 K CB 1.011 33.441 32.500 -0.117 0.000 1.046 19 K HN 0.743 nan 8.250 nan 0.000 0.474 20 D N 1.333 121.747 120.400 0.022 0.000 2.384 20 D HA -0.124 4.516 4.640 -0.000 0.000 0.244 20 D C 0.876 177.197 176.300 0.034 0.000 1.251 20 D CA -0.385 53.671 54.000 0.093 0.000 0.961 20 D CB 0.317 41.156 40.800 0.065 0.000 1.116 20 D HN 0.604 nan 8.370 nan 0.000 0.484 21 T N -2.595 111.988 114.554 0.048 0.000 3.423 21 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 21 T C 0.668 175.330 174.700 -0.063 0.000 1.208 21 T CA 1.452 63.556 62.100 0.006 0.000 1.017 21 T CB -0.982 67.899 68.868 0.021 0.000 0.916 21 T HN 0.691 nan 8.240 nan 0.000 0.572 22 E N -2.144 117.978 120.200 -0.130 0.000 2.662 22 E HA 0.353 4.703 4.350 -0.000 0.000 0.187 22 E C 1.257 177.653 176.600 -0.340 0.000 0.924 22 E CA 0.100 56.349 56.400 -0.251 0.000 1.330 22 E CB -0.152 29.334 29.700 -0.357 0.000 1.136 22 E HN 0.319 nan 8.360 nan 0.000 0.569 23 G N 0.604 109.272 108.800 -0.220 0.000 2.213 23 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.236 23 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.236 23 G C -0.226 174.565 174.900 -0.182 0.000 0.991 23 G CA 0.235 45.214 45.100 -0.202 0.000 0.629 23 G HN 0.194 nan 8.290 nan 0.000 0.517 24 Y N 0.668 120.868 120.300 -0.167 0.000 2.411 24 Y HA 0.516 5.066 4.550 -0.000 0.000 0.333 24 Y C 0.907 176.687 175.900 -0.200 0.000 1.186 24 Y CA -1.472 56.521 58.100 -0.180 0.000 1.381 24 Y CB -0.029 38.373 38.460 -0.098 0.000 1.273 24 Y HN 0.170 nan 8.280 nan 0.000 0.546 25 Y N 1.560 121.903 120.300 0.071 0.000 2.465 25 Y HA 0.218 4.768 4.550 -0.000 0.000 0.331 25 Y C 0.802 176.624 175.900 -0.131 0.000 1.102 25 Y CA 0.046 58.120 58.100 -0.045 0.000 1.358 25 Y CB 0.372 38.819 38.460 -0.022 0.000 1.213 25 Y HN 0.498 nan 8.280 nan 0.000 0.525 26 T N 4.532 118.999 114.554 -0.145 0.000 2.864 26 T HA 0.740 5.090 4.350 -0.000 0.000 0.289 26 T C -1.238 173.230 174.700 -0.388 0.000 1.082 26 T CA -0.764 61.130 62.100 -0.343 0.000 1.009 26 T CB 1.948 70.474 68.868 -0.569 0.000 1.234 26 T HN 0.510 nan 8.240 nan 0.000 0.526 27 I N -0.042 120.470 120.570 -0.096 0.000 2.746 27 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 27 I C 0.317 176.609 176.117 0.292 0.000 1.600 27 I CA 0.336 61.742 61.300 0.176 0.000 1.019 27 I CB 1.249 39.338 38.000 0.148 0.000 1.426 27 I HN 0.937 nan 8.210 nan 0.000 0.460 28 G N 6.527 115.522 108.800 0.324 0.000 2.531 28 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.274 28 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.274 28 G C -0.151 174.917 174.900 0.281 0.000 1.159 28 G CA 0.199 45.458 45.100 0.265 0.000 0.969 28 G HN 0.698 nan 8.290 nan 0.000 0.554 29 I N 3.165 123.912 120.570 0.294 0.000 2.224 29 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 29 I C 1.432 177.792 176.117 0.405 0.000 1.155 29 I CA 0.738 62.206 61.300 0.279 0.000 1.297 29 I CB 0.060 38.217 38.000 0.263 0.000 1.487 29 I HN 1.610 nan 8.210 nan 0.000 0.564 30 G N 3.878 112.899 108.800 0.367 0.000 2.334 30 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.279 30 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.279 30 G C -0.178 174.911 174.900 0.314 0.000 0.918 30 G CA 0.128 45.435 45.100 0.346 0.000 1.314 30 G HN 0.788 nan 8.290 nan 0.000 0.463 31 H N 0.524 119.699 119.070 0.176 0.000 2.481 31 H HA 0.581 5.136 4.556 -0.000 0.000 0.333 31 H C 0.104 175.455 175.328 0.038 0.000 1.066 31 H CA -1.295 54.821 56.048 0.113 0.000 1.209 31 H CB 1.160 31.003 29.762 0.134 0.000 1.445 31 H HN 0.276 nan 8.280 nan 0.000 0.488 32 L N 5.937 126.861 121.223 -0.499 0.000 2.418 32 L HA 0.058 4.398 4.340 -0.000 0.000 0.274 32 L C -0.165 176.481 176.870 -0.374 0.000 1.135 32 L CA 0.383 55.011 54.840 -0.354 0.000 0.870 32 L CB -0.005 41.871 42.059 -0.306 0.000 1.154 32 L HN 0.816 nan 8.230 nan 0.000 0.462 33 L N 3.379 124.533 121.223 -0.115 0.000 2.416 33 L HA 0.371 4.711 4.340 -0.000 0.000 0.188 33 L C 0.692 177.554 176.870 -0.014 0.000 1.145 33 L CA 0.997 55.842 54.840 0.007 0.000 0.826 33 L CB 0.058 42.159 42.059 0.071 0.000 1.064 33 L HN 0.769 nan 8.230 nan 0.000 0.490 34 T N -1.947 112.611 114.554 0.006 0.000 2.923 34 T HA 0.245 4.594 4.350 -0.000 0.000 0.311 34 T C -0.207 174.441 174.700 -0.088 0.000 1.183 34 T CA -0.631 61.448 62.100 -0.035 0.000 1.020 34 T CB 1.390 70.270 68.868 0.019 0.000 1.165 34 T HN 0.187 nan 8.240 nan 0.000 0.482 35 K N 2.048 122.309 120.400 -0.232 0.000 2.373 35 K HA 0.326 4.645 4.320 -0.000 0.000 0.202 35 K C 0.185 176.673 176.600 -0.187 0.000 1.025 35 K CA -0.303 55.653 56.287 -0.551 0.000 1.115 35 K CB 0.149 32.129 32.500 -0.865 0.000 0.858 35 K HN 0.577 nan 8.250 nan 0.000 0.525 36 S N 0.803 116.479 115.700 -0.041 0.000 2.537 36 S HA 0.464 4.934 4.470 -0.000 0.000 0.301 36 S C -2.503 172.142 174.600 0.075 0.000 1.092 36 S CA -1.521 56.694 58.200 0.026 0.000 1.048 36 S CB 1.392 64.604 63.200 0.020 0.000 1.053 36 S HN 0.042 nan 8.310 nan 0.000 0.501 37 P HA 0.262 nan 4.420 nan 0.000 0.235 37 P C -0.719 176.668 177.300 0.145 0.000 1.765 37 P CA 0.127 63.265 63.100 0.064 0.000 1.034 37 P CB -0.485 31.235 31.700 0.033 0.000 1.984 38 S N 1.563 117.418 115.700 0.259 0.000 2.603 38 S HA 0.283 4.753 4.470 -0.000 0.000 0.274 38 S C 0.531 175.257 174.600 0.210 0.000 1.168 38 S CA -0.642 57.678 58.200 0.200 0.000 0.963 38 S CB 1.158 64.420 63.200 0.103 0.000 1.078 38 S HN 0.158 nan 8.310 nan 0.000 0.477 39 L N 3.882 125.151 121.223 0.076 0.000 2.162 39 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 39 L C 1.581 178.373 176.870 -0.130 0.000 1.086 39 L CA 0.979 55.714 54.840 -0.176 0.000 0.778 39 L CB -0.373 41.609 42.059 -0.129 0.000 0.928 39 L HN 0.659 nan 8.230 nan 0.000 0.446 40 N N 0.894 119.568 118.700 -0.043 0.000 2.069 40 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 40 N C 1.819 177.312 175.510 -0.028 0.000 1.031 40 N CA 1.628 54.660 53.050 -0.031 0.000 0.852 40 N CB -0.414 38.069 38.487 -0.007 0.000 1.018 40 N HN 0.329 nan 8.380 nan 0.000 0.423 41 A N 0.975 123.792 122.820 -0.006 0.000 1.940 41 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 41 A C 2.383 179.963 177.584 -0.008 0.000 1.176 41 A CA 2.059 54.099 52.037 0.005 0.000 0.631 41 A CB -0.769 18.250 19.000 0.031 0.000 0.814 41 A HN 0.361 nan 8.150 nan 0.000 0.446 42 A N -0.324 122.472 122.820 -0.040 0.000 1.872 42 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 42 A C 2.121 179.656 177.584 -0.082 0.000 1.187 42 A CA 1.604 53.594 52.037 -0.078 0.000 0.614 42 A CB -0.406 18.428 19.000 -0.276 0.000 0.826 42 A HN 0.500 nan 8.150 nan 0.000 0.442 43 K N 0.433 120.769 120.400 -0.107 0.000 2.063 43 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 43 K C 2.510 179.090 176.600 -0.034 0.000 1.048 43 K CA 1.728 57.972 56.287 -0.070 0.000 0.928 43 K CB -0.287 32.171 32.500 -0.071 0.000 0.713 43 K HN 0.661 nan 8.250 nan 0.000 0.442 44 S N 1.246 116.930 115.700 -0.027 0.000 2.359 44 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 44 S C 1.961 176.558 174.600 -0.005 0.000 1.035 44 S CA 1.267 59.459 58.200 -0.013 0.000 1.018 44 S CB -0.253 62.942 63.200 -0.009 0.000 0.876 44 S HN 0.152 nan 8.310 nan 0.000 0.448 45 E N 1.223 121.422 120.200 -0.002 0.000 2.038 45 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 45 E C 1.933 178.546 176.600 0.022 0.000 1.000 45 E CA 1.163 57.571 56.400 0.013 0.000 0.803 45 E CB -0.819 28.893 29.700 0.020 0.000 0.750 45 E HN 0.488 nan 8.360 nan 0.000 0.448 46 L N 1.244 122.477 121.223 0.016 0.000 1.955 46 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 46 L C 1.536 178.410 176.870 0.008 0.000 1.072 46 L CA 2.226 57.077 54.840 0.018 0.000 0.755 46 L CB -0.920 41.143 42.059 0.007 0.000 0.888 46 L HN 0.066 nan 8.230 nan 0.000 0.432 47 D N -0.306 120.094 120.400 0.000 0.000 2.149 47 D HA -0.281 4.359 4.640 -0.000 0.000 0.194 47 D C 2.151 178.452 176.300 0.001 0.000 1.001 47 D CA 1.772 55.771 54.000 -0.001 0.000 0.849 47 D CB -0.213 40.584 40.800 -0.005 0.000 0.939 47 D HN 0.433 nan 8.370 nan 0.000 0.449 48 K N 0.155 120.557 120.400 0.003 0.000 2.283 48 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 48 K C 1.743 178.347 176.600 0.007 0.000 1.048 48 K CA 1.007 57.297 56.287 0.005 0.000 0.948 48 K CB 0.131 32.635 32.500 0.006 0.000 0.742 48 K HN 0.084 nan 8.250 nan 0.000 0.458 49 A N 0.911 123.737 122.820 0.010 0.000 1.864 49 A HA -0.002 4.317 4.320 -0.000 0.000 0.213 49 A C 1.886 179.468 177.584 -0.004 0.000 1.266 49 A CA 0.535 52.576 52.037 0.006 0.000 0.612 49 A CB -0.572 18.434 19.000 0.010 0.000 0.940 49 A HN 0.225 nan 8.150 nan 0.000 0.463 50 I N -0.034 120.532 120.570 -0.006 0.000 2.248 50 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 50 I C 1.601 177.717 176.117 -0.003 0.000 1.107 50 I CA 1.477 62.774 61.300 -0.006 0.000 1.373 50 I CB -1.173 36.826 38.000 -0.002 0.000 1.055 50 I HN 0.786 nan 8.210 nan 0.000 0.418 51 G N 1.746 110.545 108.800 -0.001 0.000 2.414 51 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.256 51 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.256 51 G C 0.222 175.122 174.900 -0.001 0.000 1.128 51 G CA 0.183 45.282 45.100 -0.001 0.000 0.944 51 G HN 0.750 nan 8.290 nan 0.000 0.500 52 R N -1.121 119.378 120.500 -0.001 0.000 3.329 52 R HA 0.189 4.528 4.340 -0.000 0.000 0.251 52 R C -1.048 175.251 176.300 -0.001 0.000 1.023 52 R CA -0.656 55.443 56.100 -0.001 0.000 1.009 52 R CB -0.098 30.202 30.300 -0.000 0.000 1.250 52 R HN 0.162 nan 8.270 nan 0.000 0.518 53 N N 2.530 121.230 118.700 -0.001 0.000 2.543 53 N HA -0.033 4.707 4.740 -0.000 0.000 0.289 53 N C 0.117 175.627 175.510 -0.001 0.000 1.223 53 N CA 0.995 54.044 53.050 -0.002 0.000 1.080 53 N CB 0.719 39.205 38.487 -0.002 0.000 1.450 53 N HN 0.685 nan 8.380 nan 0.000 0.501 54 T N -0.729 113.825 114.554 -0.000 0.000 3.033 54 T HA -0.064 4.286 4.350 -0.000 0.000 0.248 54 T C 0.811 175.511 174.700 0.000 0.000 1.040 54 T CA 0.205 62.306 62.100 0.002 0.000 1.133 54 T CB -0.299 68.573 68.868 0.006 0.000 0.895 54 T HN 0.711 nan 8.240 nan 0.000 0.465 55 N N 1.848 120.544 118.700 -0.005 0.000 2.696 55 N HA -0.203 4.537 4.740 -0.000 0.000 0.256 55 N C 0.925 176.427 175.510 -0.013 0.000 1.031 55 N CA 0.380 53.422 53.050 -0.014 0.000 0.730 55 N CB -1.828 36.651 38.487 -0.013 0.000 0.894 55 N HN 1.135 nan 8.380 nan 0.000 0.544 56 G N -2.461 106.333 108.800 -0.010 0.000 2.201 56 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.212 56 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.212 56 G C -0.134 174.782 174.900 0.027 0.000 0.994 56 G CA 0.083 45.183 45.100 -0.000 0.000 0.644 56 G HN 0.995 nan 8.290 nan 0.000 0.508 57 V N 1.369 121.297 119.914 0.025 0.000 2.823 57 V HA 0.895 5.015 4.120 -0.000 0.000 0.312 57 V C 0.453 176.567 176.094 0.033 0.000 1.072 57 V CA -0.473 61.847 62.300 0.034 0.000 0.937 57 V CB 1.738 33.577 31.823 0.027 0.000 1.013 57 V HN 0.826 nan 8.190 nan 0.000 0.430 58 I N 0.035 120.630 120.570 0.042 0.000 3.509 58 I HA 0.961 5.131 4.170 -0.000 0.000 0.311 58 I C -0.272 175.869 176.117 0.039 0.000 1.178 58 I CA -0.795 60.528 61.300 0.039 0.000 0.963 58 I CB 2.384 40.413 38.000 0.048 0.000 1.352 58 I HN 0.677 nan 8.210 nan 0.000 0.482 59 T N -2.614 111.962 114.554 0.036 0.000 2.916 59 T HA 0.359 4.709 4.350 -0.000 0.000 0.292 59 T C 0.318 175.043 174.700 0.041 0.000 1.055 59 T CA -0.824 61.295 62.100 0.031 0.000 1.009 59 T CB 2.096 70.971 68.868 0.012 0.000 1.118 59 T HN 0.862 nan 8.240 nan 0.000 0.497 60 K N 0.026 120.452 120.400 0.043 0.000 2.520 60 K HA -0.176 4.144 4.320 -0.000 0.000 0.197 60 K C 0.205 176.791 176.600 -0.023 0.000 1.044 60 K CA 1.687 58.012 56.287 0.064 0.000 0.938 60 K CB -0.127 32.411 32.500 0.063 0.000 0.767 60 K HN 0.585 nan 8.250 nan 0.000 0.481 61 D N -0.234 120.145 120.400 -0.035 0.000 2.566 61 D HA -0.063 4.577 4.640 -0.000 0.000 0.253 61 D C 1.440 177.727 176.300 -0.022 0.000 0.992 61 D CA 0.465 54.424 54.000 -0.068 0.000 0.940 61 D CB -0.258 40.508 40.800 -0.057 0.000 1.095 61 D HN 0.166 nan 8.370 nan 0.000 0.480 62 E N 0.553 120.753 120.200 -0.000 0.000 2.130 62 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 62 E C 1.814 178.432 176.600 0.030 0.000 0.998 62 E CA 1.402 57.809 56.400 0.011 0.000 0.806 62 E CB 0.022 29.731 29.700 0.014 0.000 0.738 62 E HN 0.238 nan 8.360 nan 0.000 0.459 63 A N 0.288 123.145 122.820 0.063 0.000 1.943 63 A HA -0.096 4.224 4.320 -0.000 0.000 0.213 63 A C 1.929 179.625 177.584 0.186 0.000 1.181 63 A CA 0.911 53.017 52.037 0.116 0.000 0.653 63 A CB -0.218 18.874 19.000 0.153 0.000 0.833 63 A HN 0.237 nan 8.150 nan 0.000 0.451 64 E N -0.321 119.961 120.200 0.136 0.000 2.333 64 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 64 E C 1.448 178.152 176.600 0.173 0.000 1.007 64 E CA 1.022 57.480 56.400 0.097 0.000 0.845 64 E CB 0.073 29.544 29.700 -0.382 0.000 0.766 64 E HN 0.285 nan 8.360 nan 0.000 0.507 65 K N 0.215 120.678 120.400 0.105 0.000 2.044 65 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 65 K C 2.000 178.662 176.600 0.104 0.000 1.049 65 K CA 0.739 57.080 56.287 0.090 0.000 0.945 65 K CB -0.454 32.063 32.500 0.029 0.000 0.724 65 K HN 0.154 nan 8.250 nan 0.000 0.440 66 L N 0.017 121.266 121.223 0.043 0.000 2.079 66 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 66 L C 2.247 179.182 176.870 0.109 0.000 1.081 66 L CA 1.222 56.011 54.840 -0.085 0.000 0.752 66 L CB -0.532 41.273 42.059 -0.424 0.000 0.896 66 L HN 0.065 nan 8.230 nan 0.000 0.433 67 F N 1.283 121.307 119.950 0.124 0.000 2.046 67 F HA -0.253 4.273 4.527 -0.000 0.000 0.297 67 F C 2.205 178.152 175.800 0.244 0.000 1.123 67 F CA 2.063 60.227 58.000 0.274 0.000 1.199 67 F CB -0.599 38.611 39.000 0.349 0.000 0.972 67 F HN 0.065 nan 8.300 nan 0.000 0.474 68 N N -0.232 118.720 118.700 0.419 0.000 2.060 68 N HA -0.283 4.457 4.740 -0.000 0.000 0.195 68 N C 1.808 177.342 175.510 0.039 0.000 1.028 68 N CA 1.753 54.935 53.050 0.220 0.000 0.861 68 N CB -0.229 38.387 38.487 0.215 0.000 1.029 68 N HN 0.552 nan 8.380 nan 0.000 0.428 69 Q N 0.824 120.655 119.800 0.052 0.000 1.927 69 Q HA -0.199 4.140 4.340 -0.000 0.000 0.210 69 Q C 1.400 177.386 176.000 -0.023 0.000 1.001 69 Q CA 1.358 57.172 55.803 0.018 0.000 0.862 69 Q CB -0.333 28.424 28.738 0.031 0.000 0.934 69 Q HN 0.338 nan 8.270 nan 0.000 0.420 70 D N 0.158 120.549 120.400 -0.014 0.000 2.248 70 D HA -0.209 4.431 4.640 -0.000 0.000 0.191 70 D C 1.840 178.011 176.300 -0.215 0.000 1.013 70 D CA 1.691 55.618 54.000 -0.121 0.000 0.883 70 D CB -0.386 40.356 40.800 -0.097 0.000 0.915 70 D HN 0.238 nan 8.370 nan 0.000 0.448 71 V N 0.414 120.249 119.914 -0.133 0.000 2.591 71 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 71 V C 1.471 177.541 176.094 -0.039 0.000 1.053 71 V CA 1.725 63.998 62.300 -0.045 0.000 1.068 71 V CB -0.116 31.638 31.823 -0.116 0.000 0.689 71 V HN -0.105 nan 8.190 nan 0.000 0.462 72 D N 1.094 121.467 120.400 -0.045 0.000 2.178 72 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 72 D C 2.193 178.468 176.300 -0.042 0.000 0.980 72 D CA 1.766 55.751 54.000 -0.024 0.000 0.842 72 D CB -0.217 40.574 40.800 -0.014 0.000 0.948 72 D HN 0.618 nan 8.370 nan 0.000 0.472 73 A N 0.628 123.408 122.820 -0.067 0.000 1.970 73 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 73 A C 2.232 179.761 177.584 -0.091 0.000 1.170 73 A CA 1.562 53.550 52.037 -0.082 0.000 0.645 73 A CB -0.400 18.538 19.000 -0.103 0.000 0.816 73 A HN 0.210 nan 8.150 nan 0.000 0.447 74 A N 0.309 123.071 122.820 -0.097 0.000 1.835 74 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 74 A C 2.344 179.912 177.584 -0.027 0.000 1.199 74 A CA 2.532 54.536 52.037 -0.056 0.000 0.615 74 A CB -1.500 17.513 19.000 0.020 0.000 0.838 74 A HN 1.136 nan 8.150 nan 0.000 0.444 75 V N -1.437 118.472 119.914 -0.007 0.000 2.324 75 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 75 V C 2.298 178.324 176.094 -0.114 0.000 1.060 75 V CA 2.522 64.801 62.300 -0.035 0.000 1.042 75 V CB -1.131 30.699 31.823 0.012 0.000 0.650 75 V HN 0.519 nan 8.190 nan 0.000 0.450 76 R N 1.096 121.546 120.500 -0.083 0.000 2.080 76 R HA -0.059 4.281 4.340 -0.000 0.000 0.236 76 R C 2.633 178.876 176.300 -0.096 0.000 1.137 76 R CA 1.996 58.043 56.100 -0.089 0.000 0.943 76 R CB -1.232 29.030 30.300 -0.063 0.000 0.846 76 R HN 0.646 nan 8.270 nan 0.000 0.431 77 G N 0.966 109.720 108.800 -0.076 0.000 2.469 77 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.220 77 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.220 77 G C 1.398 176.255 174.900 -0.072 0.000 1.136 77 G CA 0.998 46.060 45.100 -0.063 0.000 0.759 77 G HN 0.219 nan 8.290 nan 0.000 0.562 78 I N 0.317 120.827 120.570 -0.100 0.000 2.133 78 I HA -0.139 4.031 4.170 -0.000 0.000 0.238 78 I C 2.788 178.793 176.117 -0.188 0.000 1.074 78 I CA 0.858 62.082 61.300 -0.127 0.000 1.342 78 I CB -0.486 37.401 38.000 -0.188 0.000 1.053 78 I HN 0.141 nan 8.210 nan 0.000 0.404 79 L N 0.900 121.954 121.223 -0.282 0.000 2.012 79 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 79 L C 2.278 179.075 176.870 -0.122 0.000 1.073 79 L CA 1.510 56.205 54.840 -0.242 0.000 0.748 79 L CB -0.747 41.167 42.059 -0.241 0.000 0.891 79 L HN 0.395 nan 8.230 nan 0.000 0.431 80 R N 0.731 121.175 120.500 -0.094 0.000 2.752 80 R HA 0.102 4.442 4.340 -0.000 0.000 0.279 80 R C 0.012 176.286 176.300 -0.043 0.000 1.212 80 R CA -0.081 55.984 56.100 -0.059 0.000 1.169 80 R CB -0.528 29.743 30.300 -0.050 0.000 1.286 80 R HN 0.305 nan 8.270 nan 0.000 0.564 81 N N 0.164 118.839 118.700 -0.042 0.000 2.258 81 N HA 0.188 4.928 4.740 -0.000 0.000 0.299 81 N C 0.144 175.647 175.510 -0.013 0.000 1.047 81 N CA -0.079 52.958 53.050 -0.022 0.000 0.814 81 N CB 2.245 40.722 38.487 -0.017 0.000 1.413 81 N HN 0.077 nan 8.380 nan 0.000 0.478 82 A N 3.931 126.748 122.820 -0.004 0.000 1.933 82 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 82 A C 2.012 179.603 177.584 0.012 0.000 1.175 82 A CA 1.444 53.482 52.037 0.002 0.000 0.628 82 A CB -0.201 18.801 19.000 0.002 0.000 0.814 82 A HN 0.796 nan 8.150 nan 0.000 0.444 83 K N -1.091 119.318 120.400 0.016 0.000 2.067 83 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 83 K C 1.768 178.391 176.600 0.038 0.000 1.048 83 K CA 0.659 56.962 56.287 0.027 0.000 0.954 83 K CB -0.200 32.319 32.500 0.033 0.000 0.737 83 K HN 0.269 nan 8.250 nan 0.000 0.444 84 L N 1.673 122.918 121.223 0.035 0.000 1.948 84 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 84 L C 2.182 179.098 176.870 0.076 0.000 1.074 84 L CA 1.778 56.650 54.840 0.053 0.000 0.753 84 L CB -1.339 40.736 42.059 0.028 0.000 0.888 84 L HN 0.087 nan 8.230 nan 0.000 0.432 85 K N 0.392 120.808 120.400 0.028 0.000 2.097 85 K HA -0.228 4.092 4.320 -0.000 0.000 0.223 85 K C -0.703 175.960 176.600 0.106 0.000 1.049 85 K CA 2.557 58.859 56.287 0.025 0.000 0.956 85 K CB -1.830 30.662 32.500 -0.013 0.000 0.746 85 K HN 0.244 nan 8.250 nan 0.000 0.461 86 P HA -0.082 nan 4.420 nan 0.000 0.216 86 P C 1.511 178.878 177.300 0.111 0.000 1.153 86 P CA 1.379 64.530 63.100 0.085 0.000 0.844 86 P CB -0.099 31.632 31.700 0.052 0.000 0.787 87 V N -0.766 119.218 119.914 0.117 0.000 2.307 87 V HA -0.265 3.854 4.120 -0.000 0.000 0.245 87 V C 2.559 178.764 176.094 0.184 0.000 1.045 87 V CA 1.705 64.083 62.300 0.130 0.000 1.024 87 V CB -1.796 30.092 31.823 0.110 0.000 0.651 87 V HN -0.030 nan 8.190 nan 0.000 0.449 88 Y N 1.946 122.288 120.300 0.070 0.000 2.040 88 Y HA -0.348 4.202 4.550 -0.000 0.000 0.275 88 Y C 2.447 178.388 175.900 0.069 0.000 1.171 88 Y CA 2.356 60.498 58.100 0.071 0.000 1.123 88 Y CB -0.600 37.889 38.460 0.049 0.000 0.963 88 Y HN 0.294 nan 8.280 nan 0.000 0.493 89 D N -0.214 120.382 120.400 0.327 0.000 2.126 89 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 89 D C 2.301 178.645 176.300 0.074 0.000 1.001 89 D CA 2.157 56.270 54.000 0.189 0.000 0.841 89 D CB -0.790 40.112 40.800 0.170 0.000 0.949 89 D HN 0.523 nan 8.370 nan 0.000 0.446 90 S N -0.361 115.394 115.700 0.091 0.000 2.595 90 S HA 0.001 4.471 4.470 -0.000 0.000 0.235 90 S C 1.057 175.726 174.600 0.115 0.000 0.974 90 S CA 0.076 58.330 58.200 0.089 0.000 0.942 90 S CB -0.259 62.995 63.200 0.089 0.000 0.766 90 S HN 0.136 nan 8.310 nan 0.000 0.536 91 L N 1.983 123.240 121.223 0.057 0.000 2.365 91 L HA 0.495 4.834 4.340 -0.000 0.000 0.267 91 L C -0.038 176.812 176.870 -0.033 0.000 1.033 91 L CA -1.071 53.798 54.840 0.049 0.000 0.802 91 L CB 0.746 42.810 42.059 0.010 0.000 1.267 91 L HN 0.285 nan 8.230 nan 0.000 0.457 92 D N 0.118 120.492 120.400 -0.043 0.000 2.326 92 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 92 D C 0.634 176.860 176.300 -0.123 0.000 1.023 92 D CA -0.494 53.463 54.000 -0.072 0.000 0.966 92 D CB 1.681 42.448 40.800 -0.054 0.000 1.156 92 D HN 0.529 nan 8.370 nan 0.000 0.494 93 A N 0.718 123.473 122.820 -0.108 0.000 1.958 93 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 93 A C 2.117 179.621 177.584 -0.133 0.000 1.178 93 A CA 2.831 54.801 52.037 -0.112 0.000 0.642 93 A CB -1.072 17.882 19.000 -0.078 0.000 0.816 93 A HN 0.514 nan 8.150 nan 0.000 0.453 94 V N -1.778 118.049 119.914 -0.146 0.000 2.273 94 V HA -0.114 4.006 4.120 -0.000 0.000 0.242 94 V C 2.401 178.346 176.094 -0.247 0.000 1.035 94 V CA 1.917 64.106 62.300 -0.185 0.000 1.013 94 V CB -1.056 30.659 31.823 -0.179 0.000 0.652 94 V HN 0.416 nan 8.190 nan 0.000 0.452 95 R N 0.065 120.413 120.500 -0.254 0.000 2.152 95 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 95 R C 2.441 178.608 176.300 -0.222 0.000 1.117 95 R CA 1.220 57.142 56.100 -0.296 0.000 0.981 95 R CB -0.495 29.684 30.300 -0.202 0.000 0.870 95 R HN 0.458 nan 8.270 nan 0.000 0.451 96 R N -0.706 119.688 120.500 -0.176 0.000 2.081 96 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 96 R C 1.938 178.172 176.300 -0.111 0.000 1.131 96 R CA 1.616 57.623 56.100 -0.156 0.000 0.960 96 R CB -0.274 29.871 30.300 -0.259 0.000 0.856 96 R HN 0.274 nan 8.270 nan 0.000 0.436 97 A N 0.040 122.770 122.820 -0.151 0.000 2.015 97 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 97 A C 2.233 179.711 177.584 -0.176 0.000 1.163 97 A CA 1.369 53.331 52.037 -0.124 0.000 0.646 97 A CB -0.648 18.267 19.000 -0.142 0.000 0.806 97 A HN 0.449 nan 8.150 nan 0.000 0.448 98 A N -0.147 122.456 122.820 -0.362 0.000 1.883 98 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 98 A C 2.173 179.599 177.584 -0.263 0.000 1.186 98 A CA 1.686 53.381 52.037 -0.570 0.000 0.624 98 A CB -0.653 17.394 19.000 -1.588 0.000 0.822 98 A HN 0.603 nan 8.150 nan 0.000 0.444 99 L N -0.026 121.145 121.223 -0.086 0.000 2.093 99 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 99 L C 2.071 178.998 176.870 0.096 0.000 1.085 99 L CA 1.298 56.226 54.840 0.146 0.000 0.755 99 L CB -0.186 42.012 42.059 0.231 0.000 0.904 99 L HN 0.436 nan 8.230 nan 0.000 0.435 100 I N -0.627 119.992 120.570 0.081 0.000 2.916 100 I HA -0.241 3.929 4.170 -0.000 0.000 0.267 100 I C 1.895 178.098 176.117 0.143 0.000 1.263 100 I CA 1.269 62.642 61.300 0.122 0.000 1.471 100 I CB -0.987 37.081 38.000 0.112 0.000 1.089 100 I HN 0.500 nan 8.210 nan 0.000 0.468 101 N N 1.127 119.879 118.700 0.086 0.000 2.278 101 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 101 N C 2.134 177.740 175.510 0.160 0.000 1.023 101 N CA 0.491 53.607 53.050 0.111 0.000 0.862 101 N CB 0.159 38.687 38.487 0.069 0.000 1.003 101 N HN 0.092 nan 8.380 nan 0.000 0.431 102 M N 0.411 120.058 119.600 0.078 0.000 2.108 102 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 102 M C 2.116 178.422 176.300 0.010 0.000 1.066 102 M CA 1.216 56.492 55.300 -0.039 0.000 1.107 102 M CB -0.255 32.181 32.600 -0.274 0.000 1.356 102 M HN 0.072 nan 8.290 nan 0.000 0.406 103 V N 0.038 119.978 119.914 0.044 0.000 2.237 103 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 103 V C 2.166 178.322 176.094 0.104 0.000 1.046 103 V CA 2.040 64.372 62.300 0.053 0.000 1.007 103 V CB -0.911 30.944 31.823 0.054 0.000 0.638 103 V HN 0.327 nan 8.190 nan 0.000 0.445 104 F N 0.611 120.569 119.950 0.013 0.000 2.120 104 F HA -0.251 4.275 4.527 -0.000 0.000 0.300 104 F C 2.622 178.453 175.800 0.051 0.000 1.095 104 F CA 2.323 60.334 58.000 0.020 0.000 1.249 104 F CB -0.392 38.618 39.000 0.016 0.000 0.995 104 F HN 0.120 nan 8.300 nan 0.000 0.480 105 Q N 0.083 120.128 119.800 0.409 0.000 2.123 105 Q HA -0.141 4.199 4.340 -0.000 0.000 0.199 105 Q C 1.662 177.793 176.000 0.217 0.000 0.966 105 Q CA 1.898 57.902 55.803 0.335 0.000 0.845 105 Q CB 0.003 28.936 28.738 0.325 0.000 0.907 105 Q HN 0.651 nan 8.270 nan 0.000 0.439 106 M N -3.085 116.602 119.600 0.146 0.000 2.410 106 M HA 0.404 4.884 4.480 -0.000 0.000 0.376 106 M C 0.322 176.656 176.300 0.057 0.000 1.051 106 M CA 0.303 55.667 55.300 0.107 0.000 0.949 106 M CB 1.444 34.117 32.600 0.121 0.000 1.577 106 M HN 0.041 nan 8.290 nan 0.000 0.560 107 G N 2.400 111.217 108.800 0.028 0.000 2.787 107 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.685 107 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.685 107 G C 0.050 174.956 174.900 0.009 0.000 1.437 107 G CA 0.150 45.250 45.100 -0.001 0.000 0.872 107 G HN 0.781 nan 8.290 nan 0.000 0.566 108 E N -0.554 119.645 120.200 -0.002 0.000 2.077 108 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 108 E C 2.442 179.057 176.600 0.023 0.000 0.989 108 E CA 2.039 58.442 56.400 0.006 0.000 0.800 108 E CB -0.564 29.131 29.700 -0.008 0.000 0.746 108 E HN 0.673 nan 8.360 nan 0.000 0.452 109 T N 0.349 114.915 114.554 0.020 0.000 2.788 109 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 109 T C 2.093 176.824 174.700 0.051 0.000 1.044 109 T CA 1.131 63.248 62.100 0.028 0.000 1.139 109 T CB -0.851 68.027 68.868 0.017 0.000 0.867 109 T HN 0.419 nan 8.240 nan 0.000 0.454 110 G N 1.411 110.249 108.800 0.062 0.000 2.433 110 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.216 110 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.216 110 G C 1.677 176.692 174.900 0.192 0.000 1.186 110 G CA 0.995 46.155 45.100 0.100 0.000 0.779 110 G HN 0.481 nan 8.290 nan 0.000 0.543 111 V N 1.513 121.511 119.914 0.141 0.000 2.453 111 V HA -0.006 4.114 4.120 -0.000 0.000 0.247 111 V C 3.254 179.479 176.094 0.220 0.000 1.048 111 V CA 1.627 64.013 62.300 0.143 0.000 1.049 111 V CB -0.849 30.927 31.823 -0.078 0.000 0.672 111 V HN 0.442 nan 8.190 nan 0.000 0.457 112 A N 0.928 123.820 122.820 0.120 0.000 2.131 112 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 112 A C 2.124 179.775 177.584 0.111 0.000 1.158 112 A CA 1.531 53.624 52.037 0.094 0.000 0.665 112 A CB -0.842 18.187 19.000 0.049 0.000 0.795 112 A HN 0.576 nan 8.150 nan 0.000 0.460 113 G N -1.102 107.775 108.800 0.128 0.000 3.124 113 G HA2 0.318 4.278 3.960 -0.000 0.000 0.212 113 G HA3 0.318 4.278 3.960 -0.000 0.000 0.212 113 G C 0.002 174.875 174.900 -0.046 0.000 1.181 113 G CA -0.208 44.909 45.100 0.028 0.000 0.803 113 G HN 0.345 nan 8.290 nan 0.000 0.529 114 F N 1.584 121.512 119.950 -0.038 0.000 2.366 114 F HA 0.298 4.824 4.527 -0.000 0.000 0.328 114 F C 1.514 177.292 175.800 -0.036 0.000 1.180 114 F CA -1.867 56.108 58.000 -0.040 0.000 1.232 114 F CB -0.417 38.543 39.000 -0.067 0.000 1.513 114 F HN 0.042 nan 8.300 nan 0.000 0.540 115 T N -2.425 112.178 114.554 0.080 0.000 2.867 115 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 115 T C 1.455 176.181 174.700 0.043 0.000 1.057 115 T CA 1.542 63.673 62.100 0.052 0.000 1.136 115 T CB -0.043 68.836 68.868 0.019 0.000 0.874 115 T HN 0.202 nan 8.240 nan 0.000 0.466 116 N N 0.642 119.367 118.700 0.041 0.000 2.376 116 N HA 0.189 4.929 4.740 -0.000 0.000 0.177 116 N C 2.014 177.545 175.510 0.035 0.000 1.024 116 N CA 0.784 53.850 53.050 0.027 0.000 0.893 116 N CB -0.253 38.242 38.487 0.014 0.000 0.980 116 N HN 0.385 nan 8.380 nan 0.000 0.439 117 S N 0.164 115.912 115.700 0.080 0.000 2.421 117 S HA 0.207 4.677 4.470 -0.000 0.000 0.224 117 S C 1.781 176.367 174.600 -0.022 0.000 1.035 117 S CA 0.119 58.349 58.200 0.049 0.000 0.953 117 S CB 0.185 63.462 63.200 0.128 0.000 0.810 117 S HN 0.157 nan 8.310 nan 0.000 0.497 118 L N 1.062 122.287 121.223 0.004 0.000 2.275 118 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 118 L C 2.530 179.393 176.870 -0.012 0.000 1.119 118 L CA 0.978 55.806 54.840 -0.019 0.000 0.790 118 L CB -0.377 41.696 42.059 0.023 0.000 0.919 118 L HN 0.137 nan 8.230 nan 0.000 0.443 119 R N -0.301 120.193 120.500 -0.010 0.000 2.062 119 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 119 R C 2.321 178.582 176.300 -0.065 0.000 1.128 119 R CA 1.383 57.467 56.100 -0.027 0.000 0.960 119 R CB -0.304 29.985 30.300 -0.019 0.000 0.855 119 R HN 0.315 nan 8.270 nan 0.000 0.432 120 M N 0.261 119.818 119.600 -0.071 0.000 2.159 120 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 120 M C 1.930 178.108 176.300 -0.204 0.000 1.063 120 M CA 1.206 56.433 55.300 -0.121 0.000 1.110 120 M CB -0.137 32.417 32.600 -0.076 0.000 1.374 120 M HN 0.056 nan 8.290 nan 0.000 0.411 121 L N 0.247 121.408 121.223 -0.102 0.000 2.017 121 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 121 L C 2.474 179.294 176.870 -0.083 0.000 1.073 121 L CA 1.933 56.789 54.840 0.027 0.000 0.745 121 L CB -1.278 40.821 42.059 0.066 0.000 0.894 121 L HN 0.400 nan 8.230 nan 0.000 0.432 122 Q N -0.680 119.088 119.800 -0.054 0.000 2.124 122 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 122 Q C 1.496 177.419 176.000 -0.129 0.000 0.977 122 Q CA 1.455 57.235 55.803 -0.038 0.000 0.850 122 Q CB 0.062 28.792 28.738 -0.014 0.000 0.901 122 Q HN 0.552 nan 8.270 nan 0.000 0.429 123 Q N -0.307 119.369 119.800 -0.207 0.000 2.228 123 Q HA 0.045 4.385 4.340 -0.000 0.000 0.211 123 Q C -0.511 175.232 176.000 -0.428 0.000 0.890 123 Q CA -0.140 55.520 55.803 -0.237 0.000 0.953 123 Q CB 0.725 29.361 28.738 -0.170 0.000 1.053 123 Q HN 0.142 nan 8.270 nan 0.000 0.471 124 K N -0.638 119.307 120.400 -0.758 0.000 3.193 124 K HA -0.216 4.103 4.320 -0.000 0.000 0.294 124 K C -0.496 175.272 176.600 -1.387 0.000 1.185 124 K CA 0.926 56.339 56.287 -1.457 0.000 0.866 124 K CB -1.705 30.371 32.500 -0.707 0.000 1.227 124 K HN 0.364 nan 8.250 nan 0.000 0.467 125 R N 0.350 120.371 120.500 -0.798 0.000 3.688 125 R HA 0.076 4.415 4.340 -0.000 0.000 0.194 125 R C 0.955 177.116 176.300 -0.232 0.000 1.677 125 R CA -0.025 55.832 56.100 -0.404 0.000 1.351 125 R CB -0.697 29.471 30.300 -0.219 0.000 1.338 125 R HN 0.315 nan 8.270 nan 0.000 0.731 126 W N 0.381 121.685 121.300 0.007 0.000 2.425 126 W HA -0.121 4.539 4.660 -0.000 0.000 0.277 126 W C 1.165 177.696 176.519 0.020 0.000 1.231 126 W CA 0.034 57.391 57.345 0.020 0.000 1.248 126 W CB 0.120 29.608 29.460 0.047 0.000 1.117 126 W HN 0.447 nan 8.180 nan 0.000 0.568 127 D N 0.900 121.409 120.400 0.182 0.000 2.087 127 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 127 D C 1.593 177.940 176.300 0.077 0.000 0.980 127 D CA 1.430 55.500 54.000 0.116 0.000 0.849 127 D CB -0.467 40.378 40.800 0.074 0.000 1.001 127 D HN 0.219 nan 8.370 nan 0.000 0.452 128 E N 1.347 121.571 120.200 0.040 0.000 2.209 128 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 128 E C 1.960 178.579 176.600 0.033 0.000 0.993 128 E CA 1.033 57.447 56.400 0.023 0.000 0.819 128 E CB -0.125 29.574 29.700 -0.002 0.000 0.745 128 E HN 0.221 nan 8.360 nan 0.000 0.477 129 A N 1.254 124.102 122.820 0.046 0.000 1.873 129 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 129 A C 2.418 180.040 177.584 0.064 0.000 1.186 129 A CA 1.612 53.675 52.037 0.042 0.000 0.616 129 A CB -0.895 18.141 19.000 0.060 0.000 0.823 129 A HN 0.304 nan 8.150 nan 0.000 0.442 130 A N -0.303 122.579 122.820 0.103 0.000 1.917 130 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 130 A C 2.431 180.050 177.584 0.058 0.000 1.182 130 A CA 2.458 54.559 52.037 0.106 0.000 0.633 130 A CB -1.178 17.895 19.000 0.121 0.000 0.819 130 A HN 1.242 nan 8.150 nan 0.000 0.448 131 V N -0.006 119.932 119.914 0.041 0.000 2.446 131 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 131 V C 1.975 178.074 176.094 0.009 0.000 1.039 131 V CA 2.286 64.592 62.300 0.010 0.000 1.045 131 V CB -0.893 30.937 31.823 0.012 0.000 0.681 131 V HN 0.710 nan 8.190 nan 0.000 0.459 132 N N 0.154 118.872 118.700 0.031 0.000 2.166 132 N HA -0.154 4.585 4.740 -0.000 0.000 0.186 132 N C 1.941 177.498 175.510 0.079 0.000 1.019 132 N CA 2.029 55.105 53.050 0.043 0.000 0.856 132 N CB -0.201 38.314 38.487 0.047 0.000 0.993 132 N HN 0.589 nan 8.380 nan 0.000 0.426 133 L N 0.743 122.032 121.223 0.111 0.000 2.156 133 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 133 L C 2.546 179.501 176.870 0.142 0.000 1.095 133 L CA 0.902 55.875 54.840 0.222 0.000 0.770 133 L CB -0.500 41.702 42.059 0.239 0.000 0.914 133 L HN 0.200 nan 8.230 nan 0.000 0.439 134 A N -0.016 122.763 122.820 -0.068 0.000 2.125 134 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 134 A C 1.939 179.312 177.584 -0.352 0.000 1.156 134 A CA 1.115 52.883 52.037 -0.447 0.000 0.671 134 A CB -0.264 18.502 19.000 -0.389 0.000 0.794 134 A HN 0.359 nan 8.150 nan 0.000 0.459 135 K N 1.016 121.372 120.400 -0.073 0.000 2.444 135 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 135 K C 0.528 177.182 176.600 0.090 0.000 1.024 135 K CA 0.518 56.807 56.287 0.004 0.000 1.077 135 K CB -0.054 32.456 32.500 0.016 0.000 0.833 135 K HN 0.585 nan 8.250 nan 0.000 0.517 136 S N 1.078 116.889 115.700 0.184 0.000 2.645 136 S HA 0.175 4.645 4.470 -0.000 0.000 0.266 136 S C 1.163 175.936 174.600 0.288 0.000 1.258 136 S CA -0.861 57.503 58.200 0.273 0.000 0.990 136 S CB 2.087 65.582 63.200 0.491 0.000 0.967 136 S HN 0.214 nan 8.310 nan 0.000 0.556 137 R N -0.016 120.630 120.500 0.243 0.000 2.093 137 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 137 R C 1.935 178.395 176.300 0.265 0.000 1.101 137 R CA 1.356 57.575 56.100 0.198 0.000 0.979 137 R CB -0.881 29.498 30.300 0.132 0.000 0.877 137 R HN 0.858 nan 8.270 nan 0.000 0.441 138 W N 1.136 122.545 121.300 0.181 0.000 2.341 138 W HA -0.276 4.384 4.660 -0.000 0.000 0.283 138 W C 1.328 177.965 176.519 0.196 0.000 1.215 138 W CA 1.550 59.020 57.345 0.209 0.000 1.211 138 W CB -0.555 29.108 29.460 0.337 0.000 1.131 138 W HN 0.263 nan 8.180 nan 0.000 0.552 139 Y N 0.885 121.163 120.300 -0.037 0.000 2.466 139 Y HA 0.148 4.698 4.550 -0.000 0.000 0.272 139 Y C 1.451 177.264 175.900 -0.145 0.000 1.169 139 Y CA 1.041 58.973 58.100 -0.280 0.000 1.285 139 Y CB -0.561 37.826 38.460 -0.121 0.000 1.078 139 Y HN -0.085 nan 8.280 nan 0.000 0.523 140 N N -0.545 118.138 118.700 -0.028 0.000 2.280 140 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 140 N C 1.138 176.584 175.510 -0.108 0.000 1.109 140 N CA 0.413 53.429 53.050 -0.057 0.000 0.855 140 N CB 0.337 38.847 38.487 0.038 0.000 0.974 140 N HN 0.484 nan 8.380 nan 0.000 0.482 141 Q N -1.777 117.941 119.800 -0.138 0.000 2.619 141 Q HA 0.140 4.480 4.340 -0.000 0.000 0.230 141 Q C 0.127 176.028 176.000 -0.165 0.000 0.871 141 Q CA 0.700 56.440 55.803 -0.104 0.000 0.934 141 Q CB 0.213 28.936 28.738 -0.024 0.000 1.183 141 Q HN 0.253 nan 8.270 nan 0.000 0.631 142 T N -0.381 114.021 114.554 -0.253 0.000 3.390 142 T HA 0.298 4.647 4.350 -0.000 0.000 0.315 142 T C -2.288 172.113 174.700 -0.497 0.000 1.799 142 T CA -1.848 60.082 62.100 -0.284 0.000 1.553 142 T CB 0.947 69.708 68.868 -0.178 0.000 1.002 142 T HN -0.130 nan 8.240 nan 0.000 0.715 143 P HA -0.107 nan 4.420 nan 0.000 0.216 143 P C 0.983 177.964 177.300 -0.532 0.000 1.153 143 P CA 1.240 63.830 63.100 -0.850 0.000 0.848 143 P CB 0.116 31.400 31.700 -0.694 0.000 0.787 144 N N 0.786 119.293 118.700 -0.322 0.000 2.025 144 N HA -0.190 4.550 4.740 -0.000 0.000 0.194 144 N C 1.944 177.342 175.510 -0.187 0.000 1.044 144 N CA 1.305 54.230 53.050 -0.208 0.000 0.851 144 N CB -1.338 37.050 38.487 -0.166 0.000 1.036 144 N HN 0.160 nan 8.380 nan 0.000 0.422 145 R N 1.010 121.402 120.500 -0.180 0.000 2.105 145 R HA -0.018 4.322 4.340 -0.000 0.000 0.239 145 R C 1.935 178.193 176.300 -0.069 0.000 1.135 145 R CA 1.399 57.433 56.100 -0.109 0.000 0.967 145 R CB -0.406 29.869 30.300 -0.042 0.000 0.861 145 R HN 0.280 nan 8.270 nan 0.000 0.442 146 A N 2.093 124.762 122.820 -0.251 0.000 1.851 146 A HA -0.256 4.063 4.320 -0.000 0.000 0.216 146 A C 2.068 179.678 177.584 0.044 0.000 1.195 146 A CA 2.207 54.019 52.037 -0.375 0.000 0.622 146 A CB -0.448 18.069 19.000 -0.805 0.000 0.831 146 A HN 0.583 nan 8.150 nan 0.000 0.444 147 K N -0.344 120.107 120.400 0.085 0.000 2.057 147 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 147 K C 2.097 178.742 176.600 0.075 0.000 1.049 147 K CA 1.322 57.696 56.287 0.145 0.000 0.931 147 K CB -0.311 32.260 32.500 0.118 0.000 0.714 147 K HN 0.349 nan 8.250 nan 0.000 0.440 148 R N 0.868 121.357 120.500 -0.019 0.000 2.103 148 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 148 R C 2.227 178.581 176.300 0.089 0.000 1.142 148 R CA 1.753 57.791 56.100 -0.102 0.000 0.960 148 R CB -0.525 29.573 30.300 -0.337 0.000 0.858 148 R HN 0.103 nan 8.270 nan 0.000 0.439 149 V N 1.365 121.382 119.914 0.172 0.000 2.307 149 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 149 V C 2.342 178.595 176.094 0.265 0.000 1.045 149 V CA 1.400 63.842 62.300 0.237 0.000 1.024 149 V CB -0.343 31.717 31.823 0.395 0.000 0.651 149 V HN 0.265 nan 8.190 nan 0.000 0.449 150 I N 0.654 121.424 120.570 0.334 0.000 2.163 150 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 150 I C 2.571 178.829 176.117 0.234 0.000 1.085 150 I CA 2.249 63.753 61.300 0.339 0.000 1.347 150 I CB -2.001 36.142 38.000 0.238 0.000 1.044 150 I HN 0.366 nan 8.210 nan 0.000 0.408 151 T N 0.792 115.436 114.554 0.150 0.000 2.665 151 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 151 T C 1.891 176.629 174.700 0.065 0.000 1.035 151 T CA 2.261 64.419 62.100 0.096 0.000 1.151 151 T CB -0.822 68.088 68.868 0.070 0.000 0.862 151 T HN 0.407 nan 8.240 nan 0.000 0.438 152 T N 2.069 116.654 114.554 0.050 0.000 2.580 152 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 152 T C 1.627 176.251 174.700 -0.127 0.000 1.063 152 T CA 1.303 63.364 62.100 -0.065 0.000 1.170 152 T CB -0.786 67.988 68.868 -0.157 0.000 0.863 152 T HN 0.197 nan 8.240 nan 0.000 0.418 153 F N 1.675 121.572 119.950 -0.090 0.000 2.091 153 F HA -0.077 4.449 4.527 -0.000 0.000 0.299 153 F C 2.704 178.352 175.800 -0.254 0.000 1.103 153 F CA 0.938 58.822 58.000 -0.193 0.000 1.228 153 F CB -0.496 38.484 39.000 -0.033 0.000 0.984 153 F HN 0.009 nan 8.300 nan 0.000 0.477 154 R N 0.323 120.906 120.500 0.139 0.000 2.066 154 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 154 R C 2.166 178.461 176.300 -0.008 0.000 1.131 154 R CA 2.156 58.319 56.100 0.105 0.000 0.955 154 R CB -0.807 29.569 30.300 0.126 0.000 0.851 154 R HN 0.433 nan 8.270 nan 0.000 0.432 155 T N -3.453 111.079 114.554 -0.038 0.000 3.054 155 T HA 0.122 4.471 4.350 -0.000 0.000 0.259 155 T C 1.299 175.915 174.700 -0.139 0.000 1.092 155 T CA 0.792 62.858 62.100 -0.058 0.000 1.121 155 T CB 0.011 68.868 68.868 -0.019 0.000 0.912 155 T HN 0.437 nan 8.240 nan 0.000 0.489 156 G N 0.714 109.376 108.800 -0.229 0.000 2.249 156 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.273 156 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.273 156 G C 0.109 174.910 174.900 -0.164 0.000 1.036 156 G CA 0.557 45.494 45.100 -0.272 0.000 0.824 156 G HN 0.839 nan 8.290 nan 0.000 0.504 157 T N -1.241 113.239 114.554 -0.124 0.000 2.906 157 T HA 0.588 4.938 4.350 -0.000 0.000 0.295 157 T C 0.998 175.655 174.700 -0.071 0.000 1.075 157 T CA -0.627 61.424 62.100 -0.081 0.000 1.005 157 T CB 1.503 70.346 68.868 -0.042 0.000 1.136 157 T HN 0.126 nan 8.240 nan 0.000 0.498 158 L N 1.558 122.743 121.223 -0.063 0.000 2.667 158 L HA 0.177 4.516 4.340 -0.000 0.000 0.232 158 L C 1.267 178.177 176.870 0.066 0.000 1.138 158 L CA 0.059 54.862 54.840 -0.062 0.000 0.921 158 L CB 0.098 42.056 42.059 -0.170 0.000 1.180 158 L HN 0.627 nan 8.230 nan 0.000 0.487 159 D N 1.352 121.782 120.400 0.051 0.000 2.191 159 D HA -0.264 4.376 4.640 -0.000 0.000 0.195 159 D C 2.197 178.562 176.300 0.107 0.000 1.003 159 D CA 1.543 55.580 54.000 0.062 0.000 0.867 159 D CB 0.103 40.922 40.800 0.032 0.000 0.926 159 D HN 0.355 nan 8.370 nan 0.000 0.450 160 A N -0.086 122.827 122.820 0.154 0.000 2.042 160 A HA -0.225 4.095 4.320 -0.000 0.000 0.222 160 A C 1.129 178.720 177.584 0.011 0.000 1.167 160 A CA 1.302 53.395 52.037 0.094 0.000 0.649 160 A CB -0.735 18.338 19.000 0.122 0.000 0.809 160 A HN 0.339 nan 8.150 nan 0.000 0.457 161 Y N -1.607 118.672 120.300 -0.035 0.000 2.636 161 Y HA 0.275 4.824 4.550 -0.000 0.000 0.260 161 Y C 1.693 177.573 175.900 -0.032 0.000 1.177 161 Y CA -0.518 57.560 58.100 -0.037 0.000 1.209 161 Y CB 0.222 38.655 38.460 -0.045 0.000 1.166 161 Y HN 0.030 nan 8.280 nan 0.000 0.531 162 K N 1.352 121.817 120.400 0.109 0.000 1.995 162 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 162 K C 1.812 178.429 176.600 0.028 0.000 1.041 162 K CA 1.398 57.719 56.287 0.056 0.000 0.942 162 K CB -0.964 31.559 32.500 0.037 0.000 0.731 162 K HN 0.438 nan 8.250 nan 0.000 0.439 163 N N 1.823 120.530 118.700 0.011 0.000 2.118 163 N HA -0.261 4.478 4.740 -0.000 0.000 0.156 163 N C 0.598 176.107 175.510 -0.003 0.000 0.655 163 N CA 2.500 55.548 53.050 -0.003 0.000 0.880 163 N CB -0.826 37.650 38.487 -0.018 0.000 0.923 163 N HN 0.427 nan 8.380 nan 0.000 1.180 164 L N 0.000 121.224 121.223 0.002 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.840 54.840 0.001 0.000 0.813 164 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502