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 1s3z_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMDIRQMNK THLEHWRGLR KQLWPGHPDD AHLADGEEIL QADHLASFIA DATA SEQUENCE MADGVAIGFA DASIRHDYVN GCDSSPVVFL EGIFVLPSFR QRGVAKQLIA DATA SEQUENCE AVQRWGTNKG CREMASDTSP ENTISQKVHQ ALGFEETERV IFYRKRC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.641 174.600 0.068 0.000 1.055 -1 S CA 0.000 58.236 58.200 0.060 0.000 1.107 -1 S CB 0.000 63.229 63.200 0.049 0.000 0.593 0 H N 2.326 121.395 119.070 -0.002 0.000 2.886 0 H HA 0.566 5.124 4.556 0.003 0.000 0.329 0 H C -0.068 175.250 175.328 -0.017 0.000 1.044 0 H CA 0.487 56.531 56.048 -0.007 0.000 1.456 0 H CB 0.561 30.320 29.762 -0.004 0.000 1.464 0 H HN 0.763 nan 8.280 nan 0.000 0.573 1 M N 4.752 123.982 119.600 -0.617 0.000 2.436 1 M HA 0.353 4.835 4.480 0.003 0.000 0.331 1 M C -1.504 174.461 176.300 -0.558 0.000 1.135 1 M CA -0.634 54.403 55.300 -0.437 0.000 0.987 1 M CB 1.340 33.791 32.600 -0.248 0.000 1.687 1 M HN 0.588 nan 8.290 nan 0.000 0.445 2 D N 4.328 124.555 120.400 -0.289 0.000 2.481 2 D HA 0.413 5.054 4.640 0.003 0.000 0.244 2 D C -0.950 175.292 176.300 -0.097 0.000 1.057 2 D CA -0.316 53.590 54.000 -0.157 0.000 0.848 2 D CB 2.370 43.143 40.800 -0.045 0.000 1.388 2 D HN 0.464 nan 8.370 nan 0.000 0.475 3 I N 2.524 123.064 120.570 -0.051 0.000 2.307 3 I HA 0.226 4.397 4.170 0.003 0.000 0.289 3 I C 0.410 176.544 176.117 0.028 0.000 1.021 3 I CA -0.471 60.825 61.300 -0.008 0.000 1.224 3 I CB 0.383 38.387 38.000 0.006 0.000 1.376 3 I HN 0.060 nan 8.210 nan 0.000 0.470 4 R N 4.762 125.240 120.500 -0.037 0.000 2.460 4 R HA 0.352 4.694 4.340 0.003 0.000 0.303 4 R C -0.099 176.126 176.300 -0.126 0.000 0.968 4 R CA -0.800 55.244 56.100 -0.093 0.000 0.889 4 R CB 1.825 31.946 30.300 -0.299 0.000 1.123 4 R HN 0.594 nan 8.270 nan 0.000 0.455 5 Q N 2.742 122.482 119.800 -0.098 0.000 2.332 5 Q HA 0.117 4.459 4.340 0.003 0.000 0.263 5 Q C -0.170 175.615 176.000 -0.358 0.000 0.979 5 Q CA -0.099 55.462 55.803 -0.403 0.000 0.885 5 Q CB 0.894 29.421 28.738 -0.351 0.000 1.218 5 Q HN 0.520 nan 8.270 nan 0.000 0.405 6 M N 4.577 123.887 119.600 -0.484 0.000 2.246 6 M HA 0.087 4.569 4.480 0.003 0.000 0.350 6 M C -1.128 175.068 176.300 -0.173 0.000 1.406 6 M CA 0.094 55.219 55.300 -0.292 0.000 1.089 6 M CB 0.207 32.531 32.600 -0.461 0.000 1.782 6 M HN 0.795 nan 8.290 nan 0.000 0.457 7 N N 3.267 122.005 118.700 0.063 0.000 2.966 7 N HA 0.356 5.098 4.740 0.003 0.000 0.314 7 N C -0.138 175.328 175.510 -0.073 0.000 1.397 7 N CA -0.909 52.115 53.050 -0.044 0.000 0.776 7 N CB 0.491 38.967 38.487 -0.019 0.000 1.576 7 N HN 0.541 nan 8.380 nan 0.000 0.592 8 K N -0.694 119.646 120.400 -0.100 0.000 2.127 8 K HA -0.177 4.144 4.320 0.003 0.000 0.208 8 K C 1.462 177.978 176.600 -0.141 0.000 1.047 8 K CA 2.499 58.722 56.287 -0.106 0.000 0.927 8 K CB -1.042 31.406 32.500 -0.086 0.000 0.716 8 K HN 0.824 nan 8.250 nan 0.000 0.450 9 T N -2.881 111.543 114.554 -0.216 0.000 3.007 9 T HA -0.121 4.230 4.350 0.003 0.000 0.270 9 T C 1.074 175.525 174.700 -0.414 0.000 1.107 9 T CA 1.449 63.353 62.100 -0.326 0.000 1.118 9 T CB -0.502 68.129 68.868 -0.394 0.000 0.889 9 T HN 0.450 nan 8.240 nan 0.000 0.506 10 H N -0.471 118.554 119.070 -0.076 0.000 2.594 10 H HA 0.495 5.049 4.556 -0.003 0.000 0.279 10 H C 1.699 177.004 175.328 -0.039 0.000 1.042 10 H CA -0.371 55.657 56.048 -0.034 0.000 1.177 10 H CB 0.053 29.853 29.762 0.063 0.000 1.524 10 H HN 0.182 nan 8.280 nan 0.000 0.537 11 L N 0.424 121.653 121.223 0.010 0.000 2.043 11 L HA -0.240 4.102 4.340 0.003 0.000 0.212 11 L C 1.860 178.805 176.870 0.126 0.000 1.075 11 L CA 1.521 56.405 54.840 0.073 0.000 0.752 11 L CB -0.061 42.013 42.059 0.025 0.000 0.891 11 L HN 0.323 nan 8.230 nan 0.000 0.432 12 E N -1.314 118.873 120.200 -0.022 0.000 2.106 12 E HA -0.170 4.182 4.350 0.003 0.000 0.192 12 E C 2.161 178.765 176.600 0.006 0.000 0.984 12 E CA 0.812 57.187 56.400 -0.043 0.000 0.806 12 E CB -0.221 29.408 29.700 -0.119 0.000 0.750 12 E HN 0.433 nan 8.360 nan 0.000 0.458 13 H N -1.032 118.083 119.070 0.076 0.000 2.319 13 H HA -0.155 4.414 4.556 0.022 0.000 0.299 13 H C 1.765 177.117 175.328 0.040 0.000 1.092 13 H CA 1.457 57.543 56.048 0.063 0.000 1.302 13 H CB -0.836 28.993 29.762 0.112 0.000 1.373 13 H HN 0.327 nan 8.280 nan 0.000 0.497 14 W N 2.357 123.643 121.300 -0.024 0.000 2.354 14 W HA -0.162 4.468 4.660 -0.050 0.000 0.315 14 W C 2.621 178.897 176.519 -0.405 0.000 1.206 14 W CA 1.644 58.836 57.345 -0.255 0.000 1.290 14 W CB -0.210 29.130 29.460 -0.199 0.000 1.152 14 W HN -0.049 nan 8.180 nan 0.000 0.489 15 R N -0.237 120.141 120.500 -0.205 0.000 2.091 15 R HA -0.117 4.224 4.340 0.003 0.000 0.238 15 R C 2.512 178.506 176.300 -0.510 0.000 1.136 15 R CA 1.509 57.296 56.100 -0.522 0.000 0.959 15 R CB -1.289 28.902 30.300 -0.182 0.000 0.856 15 R HN 0.417 nan 8.270 nan 0.000 0.437 16 G N 0.916 109.552 108.800 -0.274 0.000 2.422 16 G HA2 -0.219 3.742 3.960 0.003 0.000 0.218 16 G HA3 -0.219 3.742 3.960 0.003 0.000 0.218 16 G C 1.405 176.144 174.900 -0.268 0.000 1.146 16 G CA 0.506 45.483 45.100 -0.206 0.000 0.769 16 G HN 0.144 nan 8.290 nan 0.000 0.547 17 L N -0.820 120.206 121.223 -0.327 0.000 2.162 17 L HA 0.167 4.509 4.340 0.003 0.000 0.205 17 L C 2.882 179.410 176.870 -0.569 0.000 1.086 17 L CA 0.531 55.196 54.840 -0.292 0.000 0.778 17 L CB -0.272 41.783 42.059 -0.007 0.000 0.928 17 L HN 0.112 nan 8.230 nan 0.000 0.446 18 R N 0.611 120.513 120.500 -0.997 0.000 2.105 18 R HA -0.172 4.170 4.340 0.003 0.000 0.239 18 R C 2.172 178.127 176.300 -0.576 0.000 1.135 18 R CA 1.412 56.937 56.100 -0.957 0.000 0.967 18 R CB 0.032 29.518 30.300 -1.356 0.000 0.861 18 R HN 0.241 nan 8.270 nan 0.000 0.442 19 K N -0.189 119.833 120.400 -0.630 0.000 2.283 19 K HA -0.148 4.173 4.320 0.003 0.000 0.202 19 K C 2.011 178.444 176.600 -0.280 0.000 1.048 19 K CA 1.197 57.262 56.287 -0.369 0.000 0.948 19 K CB 0.083 32.366 32.500 -0.362 0.000 0.742 19 K HN 0.374 nan 8.250 nan 0.000 0.458 20 Q N 0.229 119.765 119.800 -0.440 0.000 2.269 20 Q HA -0.058 4.284 4.340 0.003 0.000 0.201 20 Q C 1.986 177.558 176.000 -0.713 0.000 0.946 20 Q CA 0.522 56.024 55.803 -0.502 0.000 0.877 20 Q CB 0.078 28.491 28.738 -0.541 0.000 0.963 20 Q HN 0.163 nan 8.270 nan 0.000 0.472 21 L N -0.724 119.958 121.223 -0.902 0.000 2.095 21 L HA -0.012 4.330 4.340 0.003 0.000 0.204 21 L C 0.117 176.725 176.870 -0.437 0.000 1.080 21 L CA 1.232 55.592 54.840 -0.799 0.000 0.759 21 L CB 0.303 41.792 42.059 -0.949 0.000 0.914 21 L HN 0.178 nan 8.230 nan 0.000 0.439 22 W N 1.163 122.403 121.300 -0.101 0.000 2.148 22 W HA 0.426 5.081 4.660 -0.008 0.000 0.288 22 W C -2.289 174.253 176.519 0.037 0.000 0.920 22 W CA -2.969 54.368 57.345 -0.013 0.000 1.904 22 W CB -0.691 28.761 29.460 -0.013 0.000 2.083 22 W HN 0.059 nan 8.180 nan 0.000 0.398 23 P HA 0.109 nan 4.420 nan 0.000 0.270 23 P C 1.117 178.512 177.300 0.158 0.000 1.227 23 P CA 1.109 64.285 63.100 0.128 0.000 0.788 23 P CB 0.741 32.480 31.700 0.065 0.000 0.926 24 G N -0.524 108.347 108.800 0.119 0.000 2.225 24 G HA2 -0.299 3.662 3.960 0.003 0.000 0.272 24 G HA3 -0.299 3.662 3.960 0.003 0.000 0.272 24 G C 0.222 175.165 174.900 0.072 0.000 0.996 24 G CA 0.779 45.926 45.100 0.078 0.000 0.710 24 G HN 0.890 nan 8.290 nan 0.000 0.522 25 H N 1.429 120.525 119.070 0.042 0.000 2.722 25 H HA 0.505 5.058 4.556 -0.006 0.000 0.328 25 H C -2.048 173.199 175.328 -0.135 0.000 1.067 25 H CA -1.473 54.521 56.048 -0.089 0.000 1.447 25 H CB 0.806 30.503 29.762 -0.108 0.000 1.469 25 H HN 0.125 nan 8.280 nan 0.000 0.544 26 P HA -0.070 nan 4.420 nan 0.000 0.264 26 P C 0.205 177.382 177.300 -0.205 0.000 1.183 26 P CA 0.441 63.375 63.100 -0.277 0.000 0.763 26 P CB 0.665 32.194 31.700 -0.284 0.000 0.807 27 D N 1.594 121.987 120.400 -0.012 0.000 2.116 27 D HA -0.217 4.425 4.640 0.003 0.000 0.193 27 D C 1.307 177.639 176.300 0.054 0.000 0.998 27 D CA 1.419 55.483 54.000 0.107 0.000 0.836 27 D CB -0.079 40.762 40.800 0.068 0.000 0.951 27 D HN 0.414 nan 8.370 nan 0.000 0.449 28 D N -0.573 119.818 120.400 -0.015 0.000 2.182 28 D HA -0.152 4.489 4.640 0.003 0.000 0.201 28 D C 1.912 178.198 176.300 -0.023 0.000 0.986 28 D CA 0.985 54.978 54.000 -0.013 0.000 0.847 28 D CB -0.104 40.675 40.800 -0.035 0.000 0.942 28 D HN 0.275 nan 8.370 nan 0.000 0.467 29 A N 0.875 123.620 122.820 -0.125 0.000 1.873 29 A HA -0.189 4.132 4.320 0.003 0.000 0.215 29 A C 1.926 179.525 177.584 0.025 0.000 1.186 29 A CA 1.139 53.086 52.037 -0.149 0.000 0.616 29 A CB -0.724 17.954 19.000 -0.537 0.000 0.823 29 A HN 0.274 nan 8.150 nan 0.000 0.442 30 H N -0.759 118.397 119.070 0.143 0.000 2.352 30 H HA -0.155 4.404 4.556 0.006 0.000 0.299 30 H C 2.132 177.586 175.328 0.210 0.000 1.097 30 H CA 1.883 58.015 56.048 0.140 0.000 1.311 30 H CB -0.660 29.097 29.762 -0.008 0.000 1.377 30 H HN 0.437 nan 8.280 nan 0.000 0.504 31 L N 0.917 122.294 121.223 0.255 0.000 1.989 31 L HA -0.142 4.200 4.340 0.003 0.000 0.211 31 L C 2.633 179.606 176.870 0.172 0.000 1.071 31 L CA 2.107 57.063 54.840 0.193 0.000 0.749 31 L CB -0.855 41.271 42.059 0.112 0.000 0.890 31 L HN 0.192 nan 8.230 nan 0.000 0.431 32 A N -0.708 122.190 122.820 0.130 0.000 1.877 32 A HA -0.242 4.080 4.320 0.003 0.000 0.216 32 A C 1.996 179.663 177.584 0.139 0.000 1.186 32 A CA 1.949 54.046 52.037 0.100 0.000 0.620 32 A CB -1.053 17.985 19.000 0.063 0.000 0.822 32 A HN 0.577 nan 8.150 nan 0.000 0.443 33 D N -0.241 120.289 120.400 0.217 0.000 2.116 33 D HA -0.113 4.528 4.640 0.003 0.000 0.193 33 D C 2.063 178.528 176.300 0.275 0.000 0.998 33 D CA 1.588 55.767 54.000 0.298 0.000 0.836 33 D CB -0.837 40.240 40.800 0.461 0.000 0.951 33 D HN 0.441 nan 8.370 nan 0.000 0.449 34 G N 0.927 109.946 108.800 0.365 0.000 2.446 34 G HA2 -0.256 3.705 3.960 0.003 0.000 0.217 34 G HA3 -0.256 3.705 3.960 0.003 0.000 0.217 34 G C 1.517 176.371 174.900 -0.078 0.000 1.168 34 G CA 0.629 45.735 45.100 0.010 0.000 0.771 34 G HN 0.169 nan 8.290 nan 0.000 0.551 35 E N 0.411 120.626 120.200 0.025 0.000 2.072 35 E HA -0.097 4.255 4.350 0.003 0.000 0.191 35 E C 2.231 178.824 176.600 -0.012 0.000 0.985 35 E CA 0.900 57.297 56.400 -0.004 0.000 0.801 35 E CB -0.395 29.318 29.700 0.022 0.000 0.750 35 E HN 0.693 nan 8.360 nan 0.000 0.452 36 E N 0.692 120.903 120.200 0.019 0.000 2.058 36 E HA -0.170 4.182 4.350 0.003 0.000 0.194 36 E C 2.223 178.821 176.600 -0.003 0.000 0.997 36 E CA 0.881 57.295 56.400 0.025 0.000 0.801 36 E CB -0.096 29.638 29.700 0.057 0.000 0.746 36 E HN 0.184 nan 8.360 nan 0.000 0.450 37 I N 0.917 121.456 120.570 -0.052 0.000 2.226 37 I HA -0.289 3.883 4.170 0.003 0.000 0.245 37 I C 2.341 178.373 176.117 -0.142 0.000 1.100 37 I CA 0.842 62.072 61.300 -0.116 0.000 1.374 37 I CB -0.168 37.672 38.000 -0.267 0.000 1.057 37 I HN 0.201 nan 8.210 nan 0.000 0.413 38 L N -0.094 121.034 121.223 -0.158 0.000 2.265 38 L HA -0.213 4.128 4.340 0.003 0.000 0.215 38 L C 2.115 178.946 176.870 -0.065 0.000 1.117 38 L CA 1.241 56.001 54.840 -0.133 0.000 0.782 38 L CB -0.443 41.543 42.059 -0.122 0.000 0.914 38 L HN 0.391 nan 8.230 nan 0.000 0.441 39 Q N -0.689 119.093 119.800 -0.031 0.000 2.282 39 Q HA 0.256 4.598 4.340 0.003 0.000 0.206 39 Q C 0.628 176.650 176.000 0.038 0.000 0.878 39 Q CA -0.144 55.661 55.803 0.003 0.000 0.944 39 Q CB 0.796 29.540 28.738 0.009 0.000 1.100 39 Q HN 0.412 nan 8.270 nan 0.000 0.509 40 A N 1.740 124.590 122.820 0.050 0.000 2.304 40 A HA 0.166 4.487 4.320 0.003 0.000 0.271 40 A C 0.186 177.864 177.584 0.157 0.000 1.091 40 A CA -0.219 51.887 52.037 0.114 0.000 0.812 40 A CB 0.331 19.409 19.000 0.130 0.000 1.056 40 A HN 0.220 nan 8.150 nan 0.000 0.489 41 D N -1.386 119.150 120.400 0.227 0.000 2.441 41 D HA 0.082 4.723 4.640 0.003 0.000 0.210 41 D C 0.445 176.834 176.300 0.148 0.000 1.102 41 D CA 0.754 54.871 54.000 0.194 0.000 0.840 41 D CB -0.204 40.678 40.800 0.137 0.000 0.990 41 D HN 0.586 nan 8.370 nan 0.000 0.505 42 H N -0.382 118.834 119.070 0.243 0.000 2.542 42 H HA 0.505 5.061 4.556 0.001 0.000 0.283 42 H C -0.359 175.226 175.328 0.428 0.000 1.059 42 H CA -0.173 56.046 56.048 0.286 0.000 1.162 42 H CB 0.618 30.500 29.762 0.200 0.000 1.539 42 H HN 0.006 nan 8.280 nan 0.000 0.543 43 L N 0.347 121.846 121.223 0.460 0.000 2.401 43 L HA 0.804 5.145 4.340 0.003 0.000 0.266 43 L C -0.786 176.071 176.870 -0.023 0.000 0.991 43 L CA -1.055 53.950 54.840 0.274 0.000 0.818 43 L CB 2.243 44.394 42.059 0.153 0.000 1.321 43 L HN 0.083 nan 8.230 nan 0.000 0.413 44 A N 1.659 124.218 122.820 -0.435 0.000 2.589 44 A HA 0.859 5.180 4.320 0.003 0.000 0.296 44 A C -1.260 175.893 177.584 -0.717 0.000 1.062 44 A CA -0.420 51.094 52.037 -0.873 0.000 0.686 44 A CB 2.104 19.995 19.000 -1.848 0.000 1.282 44 A HN 0.502 nan 8.150 nan 0.000 0.404 45 S N -0.197 114.991 115.700 -0.854 0.000 2.568 45 S HA 0.902 5.374 4.470 0.003 0.000 0.293 45 S C -1.421 172.662 174.600 -0.862 0.000 1.089 45 S CA -0.243 57.664 58.200 -0.488 0.000 0.945 45 S CB 0.947 63.950 63.200 -0.328 0.000 1.077 45 S HN 0.494 nan 8.310 nan 0.000 0.485 46 F N 1.661 121.599 119.950 -0.020 0.000 2.556 46 F HA 0.572 5.104 4.527 0.008 0.000 0.314 46 F C -0.542 175.293 175.800 0.057 0.000 1.106 46 F CA -0.905 57.066 58.000 -0.049 0.000 0.911 46 F CB 1.268 40.227 39.000 -0.068 0.000 1.190 46 F HN 0.229 nan 8.300 nan 0.000 0.448 47 I N 2.617 123.246 120.570 0.098 0.000 2.389 47 I HA 0.483 4.655 4.170 0.003 0.000 0.288 47 I C 0.013 176.127 176.117 -0.006 0.000 0.999 47 I CA -1.112 60.232 61.300 0.073 0.000 1.129 47 I CB 1.163 39.123 38.000 -0.067 0.000 1.288 47 I HN 0.657 nan 8.210 nan 0.000 0.444 48 A N 8.455 131.278 122.820 0.004 0.000 2.354 48 A HA 0.698 5.020 4.320 0.003 0.000 0.281 48 A C -0.041 177.463 177.584 -0.132 0.000 1.174 48 A CA -0.297 51.697 52.037 -0.071 0.000 0.828 48 A CB 0.292 19.243 19.000 -0.083 0.000 1.099 48 A HN 0.631 nan 8.150 nan 0.000 0.516 49 M N 1.632 121.144 119.600 -0.147 0.000 2.465 49 M HA 0.710 5.192 4.480 0.003 0.000 0.316 49 M C -0.327 175.875 176.300 -0.163 0.000 1.121 49 M CA -0.416 54.783 55.300 -0.168 0.000 0.934 49 M CB 1.645 34.176 32.600 -0.115 0.000 1.692 49 M HN 0.871 nan 8.290 nan 0.000 0.444 50 A N 1.706 124.422 122.820 -0.172 0.000 2.488 50 A HA 0.646 4.968 4.320 0.003 0.000 0.295 50 A C -0.578 176.951 177.584 -0.092 0.000 1.045 50 A CA -0.537 51.423 52.037 -0.129 0.000 0.703 50 A CB 0.839 19.746 19.000 -0.154 0.000 1.271 50 A HN 0.887 nan 8.150 nan 0.000 0.400 51 D N 1.199 121.579 120.400 -0.033 0.000 2.811 51 D HA -0.193 4.448 4.640 0.003 0.000 0.231 51 D C 1.238 177.525 176.300 -0.021 0.000 1.157 51 D CA 3.168 57.162 54.000 -0.011 0.000 0.716 51 D CB -1.214 39.585 40.800 -0.002 0.000 1.077 51 D HN 2.205 nan 8.370 nan 0.000 0.428 52 G N -2.371 106.410 108.800 -0.032 0.000 2.199 52 G HA2 -0.233 3.728 3.960 0.003 0.000 0.254 52 G HA3 -0.233 3.728 3.960 0.003 0.000 0.254 52 G C 0.426 175.272 174.900 -0.089 0.000 0.982 52 G CA 0.917 46.002 45.100 -0.026 0.000 0.632 52 G HN 1.240 nan 8.290 nan 0.000 0.529 53 V N -1.982 117.843 119.914 -0.147 0.000 2.881 53 V HA 0.955 5.077 4.120 0.003 0.000 0.316 53 V C 0.407 176.305 176.094 -0.327 0.000 1.070 53 V CA -0.646 61.520 62.300 -0.224 0.000 0.976 53 V CB 1.818 33.548 31.823 -0.155 0.000 1.038 53 V HN 1.696 nan 8.190 nan 0.000 0.446 54 A N 3.446 126.037 122.820 -0.382 0.000 2.276 54 A HA 0.706 5.027 4.320 0.003 0.000 0.300 54 A C 0.533 177.988 177.584 -0.216 0.000 1.235 54 A CA -0.383 51.475 52.037 -0.299 0.000 0.867 54 A CB 0.183 19.024 19.000 -0.264 0.000 1.137 54 A HN 1.483 nan 8.150 nan 0.000 0.527 55 I N 0.215 120.627 120.570 -0.264 0.000 4.018 55 I HA 0.570 4.741 4.170 0.003 0.000 0.337 55 I C 0.546 176.592 176.117 -0.120 0.000 1.327 55 I CA 0.163 61.256 61.300 -0.345 0.000 1.100 55 I CB 0.365 37.882 38.000 -0.805 0.000 1.025 55 I HN 0.587 nan 8.210 nan 0.000 0.396 56 G N 1.645 110.443 108.800 -0.003 0.000 2.466 56 G HA2 0.502 4.464 3.960 0.003 0.000 0.291 56 G HA3 0.502 4.464 3.960 0.003 0.000 0.291 56 G C -1.697 173.349 174.900 0.244 0.000 1.460 56 G CA -0.439 44.717 45.100 0.093 0.000 0.791 56 G HN 0.321 nan 8.290 nan 0.000 0.505 57 F N -1.368 118.628 119.950 0.077 0.000 2.713 57 F HA 0.936 5.483 4.527 0.034 0.000 0.311 57 F C -0.712 175.156 175.800 0.112 0.000 1.141 57 F CA -1.245 56.825 58.000 0.116 0.000 0.939 57 F CB 1.427 40.542 39.000 0.192 0.000 1.325 57 F HN 1.333 nan 8.300 nan 0.000 0.453 58 A N 1.516 124.385 122.820 0.083 0.000 2.455 58 A HA 0.675 4.997 4.320 0.003 0.000 0.300 58 A C -1.987 175.826 177.584 0.382 0.000 1.040 58 A CA -0.658 51.381 52.037 0.003 0.000 0.697 58 A CB 1.309 20.330 19.000 0.034 0.000 1.265 58 A HN 0.711 nan 8.150 nan 0.000 0.407 59 D N 0.890 121.512 120.400 0.370 0.000 2.168 59 D HA 0.705 5.346 4.640 0.003 0.000 0.246 59 D C -0.050 176.462 176.300 0.353 0.000 1.050 59 D CA 0.422 54.698 54.000 0.460 0.000 0.857 59 D CB 1.968 43.132 40.800 0.606 0.000 1.169 59 D HN 0.823 nan 8.370 nan 0.000 0.453 60 A N 1.023 124.021 122.820 0.297 0.000 2.527 60 A HA 0.795 5.117 4.320 0.003 0.000 0.293 60 A C -0.568 177.254 177.584 0.397 0.000 1.117 60 A CA -0.570 51.682 52.037 0.358 0.000 0.723 60 A CB 1.614 20.850 19.000 0.394 0.000 1.313 60 A HN 0.516 nan 8.150 nan 0.000 0.411 61 S N -0.110 115.922 115.700 0.554 0.000 2.651 61 S HA 0.797 5.268 4.470 0.003 0.000 0.279 61 S C -1.232 173.680 174.600 0.519 0.000 1.148 61 S CA -0.650 57.883 58.200 0.555 0.000 0.837 61 S CB 1.275 64.696 63.200 0.368 0.000 1.138 61 S HN 0.637 nan 8.310 nan 0.000 0.478 62 I N 1.580 122.369 120.570 0.365 0.000 2.382 62 I HA 0.456 4.627 4.170 0.003 0.000 0.285 62 I C 0.066 176.290 176.117 0.179 0.000 1.007 62 I CA -0.433 60.941 61.300 0.123 0.000 1.142 62 I CB 1.239 39.175 38.000 -0.107 0.000 1.289 62 I HN 0.696 nan 8.210 nan 0.000 0.453 63 R N 5.052 125.603 120.500 0.084 0.000 2.338 63 R HA 0.367 4.708 4.340 0.003 0.000 0.317 63 R C 0.587 176.865 176.300 -0.037 0.000 0.968 63 R CA -0.598 55.536 56.100 0.056 0.000 0.849 63 R CB 1.779 32.093 30.300 0.023 0.000 1.128 63 R HN 0.525 nan 8.270 nan 0.000 0.448 64 H N 0.135 119.246 119.070 0.068 0.000 2.582 64 H HA 0.064 4.621 4.556 0.002 0.000 0.269 64 H C -0.190 175.168 175.328 0.050 0.000 0.962 64 H CA 0.333 56.413 56.048 0.054 0.000 1.230 64 H CB 0.737 30.517 29.762 0.030 0.000 1.445 64 H HN 0.536 nan 8.280 nan 0.000 0.528 65 D N 0.819 121.305 120.400 0.143 0.000 2.378 65 D HA -0.095 4.547 4.640 0.003 0.000 0.238 65 D C 0.213 176.588 176.300 0.125 0.000 1.180 65 D CA 0.016 54.089 54.000 0.122 0.000 0.895 65 D CB 0.511 41.359 40.800 0.080 0.000 1.192 65 D HN 0.149 nan 8.370 nan 0.000 0.438 66 Y N 0.683 121.019 120.300 0.060 0.000 2.717 66 Y HA 0.167 4.718 4.550 0.003 0.000 0.330 66 Y C -0.597 175.344 175.900 0.068 0.000 1.217 66 Y CA 0.062 58.200 58.100 0.064 0.000 1.506 66 Y CB 0.354 38.849 38.460 0.058 0.000 1.268 66 Y HN -0.014 nan 8.280 nan 0.000 0.561 67 V N 6.991 126.471 119.914 -0.722 0.000 2.384 67 V HA 0.167 4.288 4.120 0.003 0.000 0.287 67 V C -0.506 175.055 176.094 -0.889 0.000 1.020 67 V CA -1.300 60.685 62.300 -0.525 0.000 0.850 67 V CB 1.186 32.928 31.823 -0.134 0.000 0.987 67 V HN 0.817 nan 8.190 nan 0.000 0.436 68 N N 3.641 122.082 118.700 -0.431 0.000 2.294 68 N HA 0.308 5.050 4.740 0.003 0.000 0.263 68 N C 1.231 176.719 175.510 -0.036 0.000 1.281 68 N CA 1.500 54.493 53.050 -0.095 0.000 0.846 68 N CB 0.367 38.952 38.487 0.164 0.000 1.061 68 N HN 1.121 nan 8.380 nan 0.000 0.478 69 G N 0.282 109.111 108.800 0.048 0.000 2.195 69 G HA2 -0.286 3.676 3.960 0.003 0.000 0.246 69 G HA3 -0.286 3.676 3.960 0.003 0.000 0.246 69 G C 0.150 175.072 174.900 0.038 0.000 0.984 69 G CA 0.096 45.237 45.100 0.069 0.000 0.633 69 G HN 0.682 nan 8.290 nan 0.000 0.525 70 C N 0.821 120.097 119.300 -0.040 0.000 2.364 70 C HA 0.699 5.161 4.460 0.003 0.000 0.356 70 C C 0.906 175.918 174.990 0.037 0.000 1.201 70 C CA -0.226 58.782 59.018 -0.017 0.000 2.227 70 C CB 1.458 29.163 27.740 -0.058 0.000 2.387 70 C HN 0.417 nan 8.230 nan 0.000 0.546 71 D N 0.067 120.496 120.400 0.048 0.000 2.433 71 D HA 0.087 4.729 4.640 0.003 0.000 0.211 71 D C 0.600 176.937 176.300 0.062 0.000 1.114 71 D CA 0.470 54.514 54.000 0.073 0.000 0.837 71 D CB 0.445 41.279 40.800 0.056 0.000 0.984 71 D HN 0.677 nan 8.370 nan 0.000 0.505 72 S N -0.977 114.747 115.700 0.041 0.000 2.704 72 S HA 0.732 5.204 4.470 0.003 0.000 0.296 72 S C -0.577 174.041 174.600 0.030 0.000 1.138 72 S CA -0.670 57.551 58.200 0.035 0.000 0.875 72 S CB 3.055 66.266 63.200 0.017 0.000 1.151 72 S HN -0.119 nan 8.310 nan 0.000 0.500 73 S N 1.217 116.934 115.700 0.029 0.000 2.533 73 S HA 0.706 5.177 4.470 0.003 0.000 0.271 73 S C -2.981 171.618 174.600 -0.002 0.000 1.143 73 S CA -0.996 57.215 58.200 0.018 0.000 0.891 73 S CB 1.222 64.468 63.200 0.076 0.000 1.105 73 S HN 0.860 nan 8.310 nan 0.000 0.468 74 P HA 0.542 nan 4.420 nan 0.000 0.276 74 P C -1.153 176.081 177.300 -0.110 0.000 1.261 74 P CA -0.489 62.477 63.100 -0.223 0.000 0.800 74 P CB 0.683 32.056 31.700 -0.545 0.000 1.066 75 V N 0.442 120.316 119.914 -0.067 0.000 2.735 75 V HA 0.216 4.337 4.120 0.003 0.000 0.310 75 V C 0.051 176.188 176.094 0.073 0.000 1.061 75 V CA -0.981 61.329 62.300 0.017 0.000 0.913 75 V CB 2.241 34.111 31.823 0.079 0.000 1.005 75 V HN 0.445 nan 8.190 nan 0.000 0.428 76 V N 5.459 125.422 119.914 0.081 0.000 2.461 76 V HA 0.545 4.667 4.120 0.003 0.000 0.275 76 V C -1.015 175.244 176.094 0.274 0.000 1.047 76 V CA -0.019 62.376 62.300 0.159 0.000 0.955 76 V CB 0.982 32.869 31.823 0.108 0.000 0.988 76 V HN 0.686 nan 8.190 nan 0.000 0.471 77 F N 6.290 126.360 119.950 0.200 0.000 2.507 77 F HA 0.566 5.094 4.527 0.000 0.000 0.325 77 F C -0.518 175.419 175.800 0.228 0.000 1.116 77 F CA -0.966 57.150 58.000 0.193 0.000 0.930 77 F CB 1.912 40.999 39.000 0.145 0.000 1.146 77 F HN 0.481 nan 8.300 nan 0.000 0.447 78 L N 6.425 127.540 121.223 -0.180 0.000 2.363 78 L HA 0.296 4.638 4.340 0.003 0.000 0.286 78 L C 0.950 177.937 176.870 0.196 0.000 1.106 78 L CA 0.448 55.302 54.840 0.023 0.000 0.859 78 L CB 0.204 42.209 42.059 -0.088 0.000 1.223 78 L HN 0.626 nan 8.230 nan 0.000 0.446 79 E N 3.660 124.115 120.200 0.425 0.000 2.285 79 E HA 0.223 4.575 4.350 0.003 0.000 0.194 79 E C 0.637 177.554 176.600 0.527 0.000 0.997 79 E CA 0.713 57.421 56.400 0.512 0.000 0.845 79 E CB 0.345 30.317 29.700 0.454 0.000 0.782 79 E HN 0.750 nan 8.360 nan 0.000 0.491 80 G N 0.482 109.507 108.800 0.374 0.000 2.556 80 G HA2 0.509 4.470 3.960 0.003 0.000 0.294 80 G HA3 0.509 4.470 3.960 0.003 0.000 0.294 80 G C -1.729 173.070 174.900 -0.168 0.000 1.516 80 G CA -0.665 44.557 45.100 0.202 0.000 0.824 80 G HN 0.043 nan 8.290 nan 0.000 0.535 81 I N 0.400 120.767 120.570 -0.339 0.000 2.775 81 I HA 0.853 5.025 4.170 0.003 0.000 0.295 81 I C -2.146 173.722 176.117 -0.416 0.000 1.287 81 I CA -1.213 59.812 61.300 -0.459 0.000 1.029 81 I CB 2.184 40.015 38.000 -0.281 0.000 1.282 81 I HN 0.654 nan 8.210 nan 0.000 0.426 82 F N 7.054 126.582 119.950 -0.703 0.000 2.635 82 F HA 0.698 5.230 4.527 0.009 0.000 0.314 82 F C -2.028 173.612 175.800 -0.266 0.000 1.119 82 F CA -0.402 57.330 58.000 -0.447 0.000 1.000 82 F CB 1.643 40.374 39.000 -0.448 0.000 1.278 82 F HN 0.113 nan 8.300 nan 0.000 0.446 83 V N 6.419 125.771 119.914 -0.937 0.000 2.588 83 V HA 0.401 4.523 4.120 0.003 0.000 0.304 83 V C -0.088 175.437 176.094 -0.947 0.000 1.042 83 V CA -0.973 60.943 62.300 -0.640 0.000 0.877 83 V CB 1.896 33.513 31.823 -0.344 0.000 0.996 83 V HN 0.758 nan 8.190 nan 0.000 0.425 84 L N 6.121 127.079 121.223 -0.442 0.000 2.514 84 L HA 0.065 4.407 4.340 0.003 0.000 0.280 84 L C -1.162 175.625 176.870 -0.138 0.000 1.223 84 L CA -0.801 53.934 54.840 -0.175 0.000 0.864 84 L CB 0.568 42.772 42.059 0.243 0.000 1.118 84 L HN 0.484 nan 8.230 nan 0.000 0.494 85 P HA -0.185 nan 4.420 nan 0.000 0.216 85 P C 1.311 178.531 177.300 -0.133 0.000 1.157 85 P CA 1.344 64.381 63.100 -0.105 0.000 0.880 85 P CB 0.210 31.883 31.700 -0.045 0.000 0.791 86 S N -2.265 113.327 115.700 -0.180 0.000 2.507 86 S HA -0.018 4.454 4.470 0.003 0.000 0.235 86 S C 0.804 175.000 174.600 -0.673 0.000 0.988 86 S CA 0.880 58.816 58.200 -0.441 0.000 0.944 86 S CB -0.790 62.017 63.200 -0.655 0.000 0.762 86 S HN 0.157 nan 8.310 nan 0.000 0.526 87 F N 1.108 120.998 119.950 -0.099 0.000 2.698 87 F HA 0.354 4.884 4.527 0.005 0.000 0.304 87 F C 0.912 176.639 175.800 -0.121 0.000 1.108 87 F CA -0.680 57.261 58.000 -0.099 0.000 1.263 87 F CB 0.225 39.167 39.000 -0.097 0.000 1.013 87 F HN -0.190 nan 8.300 nan 0.000 0.532 88 R N 0.491 120.962 120.500 -0.049 0.000 2.637 88 R HA 0.238 4.580 4.340 0.003 0.000 0.269 88 R C 0.500 176.760 176.300 -0.067 0.000 1.089 88 R CA -0.240 55.812 56.100 -0.080 0.000 1.177 88 R CB 0.176 30.404 30.300 -0.120 0.000 1.091 88 R HN 0.286 nan 8.270 nan 0.000 0.540 89 Q N -0.053 119.706 119.800 -0.068 0.000 2.494 89 Q HA -0.257 4.084 4.340 0.003 0.000 0.272 89 Q C 0.007 175.982 176.000 -0.041 0.000 1.145 89 Q CA 0.892 56.662 55.803 -0.055 0.000 0.943 89 Q CB -0.967 27.738 28.738 -0.054 0.000 1.338 89 Q HN 0.546 nan 8.270 nan 0.000 0.492 90 R N -0.901 119.579 120.500 -0.033 0.000 2.535 90 R HA 0.250 4.591 4.340 0.003 0.000 0.323 90 R C 1.132 177.417 176.300 -0.025 0.000 0.979 90 R CA 0.514 56.604 56.100 -0.017 0.000 1.120 90 R CB 1.033 31.341 30.300 0.014 0.000 1.306 90 R HN 0.398 nan 8.270 nan 0.000 0.540 91 G N 0.460 109.235 108.800 -0.040 0.000 2.143 91 G HA2 -0.271 3.691 3.960 0.003 0.000 0.249 91 G HA3 -0.271 3.691 3.960 0.003 0.000 0.249 91 G C 0.748 175.613 174.900 -0.059 0.000 0.981 91 G CA 0.322 45.394 45.100 -0.048 0.000 0.665 91 G HN 0.139 nan 8.290 nan 0.000 0.528 92 V N 0.598 120.474 119.914 -0.063 0.000 2.261 92 V HA -0.039 4.082 4.120 0.003 0.000 0.246 92 V C 3.228 179.264 176.094 -0.096 0.000 1.047 92 V CA 3.091 65.344 62.300 -0.079 0.000 1.015 92 V CB -1.042 30.734 31.823 -0.078 0.000 0.642 92 V HN 0.944 nan 8.190 nan 0.000 0.446 93 A N -0.277 122.475 122.820 -0.113 0.000 1.902 93 A HA -0.279 4.043 4.320 0.003 0.000 0.217 93 A C 2.329 179.849 177.584 -0.107 0.000 1.181 93 A CA 2.226 54.183 52.037 -0.133 0.000 0.623 93 A CB -0.543 18.356 19.000 -0.167 0.000 0.818 93 A HN 0.542 nan 8.150 nan 0.000 0.443 94 K N -0.501 119.847 120.400 -0.086 0.000 2.044 94 K HA -0.254 4.067 4.320 0.003 0.000 0.210 94 K C 2.253 178.811 176.600 -0.069 0.000 1.049 94 K CA 1.970 58.218 56.287 -0.065 0.000 0.927 94 K CB -0.244 32.225 32.500 -0.052 0.000 0.713 94 K HN 0.632 nan 8.250 nan 0.000 0.443 95 Q N 0.259 120.015 119.800 -0.075 0.000 2.119 95 Q HA -0.125 4.216 4.340 0.003 0.000 0.201 95 Q C 2.323 178.262 176.000 -0.102 0.000 0.972 95 Q CA 1.314 57.069 55.803 -0.080 0.000 0.847 95 Q CB -0.041 28.651 28.738 -0.077 0.000 0.903 95 Q HN 0.368 nan 8.270 nan 0.000 0.433 96 L N 0.264 121.426 121.223 -0.102 0.000 2.012 96 L HA -0.229 4.113 4.340 0.003 0.000 0.210 96 L C 2.318 179.086 176.870 -0.169 0.000 1.073 96 L CA 1.106 55.876 54.840 -0.117 0.000 0.748 96 L CB -0.347 41.658 42.059 -0.090 0.000 0.891 96 L HN 0.239 nan 8.230 nan 0.000 0.431 97 I N -0.383 120.116 120.570 -0.118 0.000 2.286 97 I HA -0.290 3.881 4.170 0.003 0.000 0.248 97 I C 2.713 178.768 176.117 -0.104 0.000 1.115 97 I CA 1.094 62.346 61.300 -0.080 0.000 1.392 97 I CB -0.373 37.627 38.000 0.000 0.000 1.065 97 I HN 0.217 nan 8.210 nan 0.000 0.418 98 A N 0.581 123.336 122.820 -0.109 0.000 1.933 98 A HA -0.150 4.172 4.320 0.003 0.000 0.218 98 A C 2.523 180.014 177.584 -0.156 0.000 1.175 98 A CA 1.755 53.727 52.037 -0.107 0.000 0.628 98 A CB -0.708 18.243 19.000 -0.082 0.000 0.814 98 A HN 0.431 nan 8.150 nan 0.000 0.444 99 A N -0.606 122.063 122.820 -0.252 0.000 1.898 99 A HA 0.027 4.348 4.320 0.003 0.000 0.216 99 A C 2.222 179.425 177.584 -0.635 0.000 1.181 99 A CA 1.678 53.461 52.037 -0.424 0.000 0.620 99 A CB -0.896 17.773 19.000 -0.551 0.000 0.819 99 A HN 0.357 nan 8.150 nan 0.000 0.442 100 V N 0.102 119.637 119.914 -0.631 0.000 2.295 100 V HA -0.322 3.799 4.120 0.003 0.000 0.246 100 V C 2.746 178.836 176.094 -0.007 0.000 1.049 100 V CA 2.361 64.447 62.300 -0.356 0.000 1.024 100 V CB -0.776 30.979 31.823 -0.114 0.000 0.648 100 V HN 0.780 nan 8.190 nan 0.000 0.447 101 Q N 0.071 119.838 119.800 -0.054 0.000 2.084 101 Q HA -0.271 4.070 4.340 0.003 0.000 0.202 101 Q C 2.497 178.492 176.000 -0.008 0.000 0.978 101 Q CA 2.063 57.851 55.803 -0.026 0.000 0.844 101 Q CB -0.172 28.523 28.738 -0.073 0.000 0.898 101 Q HN 0.577 nan 8.270 nan 0.000 0.426 102 R N -0.627 119.863 120.500 -0.017 0.000 2.073 102 R HA -0.196 4.145 4.340 0.003 0.000 0.234 102 R C 2.006 178.366 176.300 0.100 0.000 1.134 102 R CA 1.720 57.831 56.100 0.017 0.000 0.952 102 R CB -0.633 29.670 30.300 0.004 0.000 0.850 102 R HN 0.468 nan 8.270 nan 0.000 0.433 103 W N 0.815 122.087 121.300 -0.046 0.000 2.335 103 W HA -0.056 4.610 4.660 0.011 0.000 0.311 103 W C 1.936 178.475 176.519 0.032 0.000 1.213 103 W CA 2.215 59.592 57.345 0.053 0.000 1.274 103 W CB -0.813 28.775 29.460 0.212 0.000 1.148 103 W HN 0.209 nan 8.180 nan 0.000 0.498 104 G N -0.929 107.867 108.800 -0.008 0.000 2.422 104 G HA2 -0.213 3.749 3.960 0.003 0.000 0.218 104 G HA3 -0.213 3.749 3.960 0.003 0.000 0.218 104 G C 1.425 176.207 174.900 -0.198 0.000 1.140 104 G CA 1.490 46.440 45.100 -0.251 0.000 0.775 104 G HN 0.293 nan 8.290 nan 0.000 0.545 105 T N 0.949 115.443 114.554 -0.100 0.000 2.708 105 T HA -0.126 4.226 4.350 0.003 0.000 0.266 105 T C 2.171 176.811 174.700 -0.099 0.000 1.037 105 T CA 1.235 63.284 62.100 -0.086 0.000 1.146 105 T CB -0.333 68.503 68.868 -0.052 0.000 0.865 105 T HN 0.409 nan 8.240 nan 0.000 0.435 106 N N 0.273 118.917 118.700 -0.093 0.000 2.453 106 N HA -0.051 4.691 4.740 0.003 0.000 0.183 106 N C 1.302 176.727 175.510 -0.143 0.000 1.041 106 N CA 0.546 53.547 53.050 -0.083 0.000 0.900 106 N CB 0.047 38.517 38.487 -0.029 0.000 0.961 106 N HN 0.082 nan 8.380 nan 0.000 0.443 107 K N 0.060 120.308 120.400 -0.253 0.000 2.417 107 K HA 0.132 4.453 4.320 0.003 0.000 0.196 107 K C 0.685 177.159 176.600 -0.210 0.000 1.023 107 K CA -0.074 56.030 56.287 -0.306 0.000 1.122 107 K CB 0.062 32.214 32.500 -0.580 0.000 0.850 107 K HN 0.196 nan 8.250 nan 0.000 0.521 108 G N -0.021 108.689 108.800 -0.150 0.000 2.136 108 G HA2 -0.269 3.693 3.960 0.003 0.000 0.242 108 G HA3 -0.269 3.693 3.960 0.003 0.000 0.242 108 G C 0.172 175.011 174.900 -0.102 0.000 0.989 108 G CA 0.136 45.174 45.100 -0.102 0.000 0.682 108 G HN 0.299 nan 8.290 nan 0.000 0.522 109 C N -0.136 119.087 119.300 -0.128 0.000 2.463 109 C HA 0.547 5.008 4.460 0.003 0.000 0.380 109 C C 1.845 176.794 174.990 -0.068 0.000 1.264 109 C CA -0.471 58.487 59.018 -0.099 0.000 2.161 109 C CB 1.051 28.726 27.740 -0.108 0.000 2.515 109 C HN 0.561 nan 8.230 nan 0.000 0.565 110 R N 0.392 120.863 120.500 -0.049 0.000 2.280 110 R HA 0.129 4.470 4.340 0.003 0.000 0.195 110 R C 0.050 176.325 176.300 -0.041 0.000 0.935 110 R CA 0.578 56.654 56.100 -0.041 0.000 1.033 110 R CB 0.353 30.637 30.300 -0.026 0.000 0.964 110 R HN 0.762 nan 8.270 nan 0.000 0.489 111 E N 0.440 120.620 120.200 -0.034 0.000 2.340 111 E HA 0.317 4.668 4.350 0.003 0.000 0.273 111 E C -1.469 175.124 176.600 -0.012 0.000 0.891 111 E CA -0.595 55.788 56.400 -0.029 0.000 0.757 111 E CB 2.834 32.530 29.700 -0.006 0.000 1.231 111 E HN -0.103 nan 8.360 nan 0.000 0.439 112 M N 2.241 121.823 119.600 -0.031 0.000 2.383 112 M HA 0.739 5.221 4.480 0.003 0.000 0.325 112 M C -1.629 174.735 176.300 0.107 0.000 1.092 112 M CA -0.330 54.984 55.300 0.023 0.000 0.961 112 M CB 1.366 33.936 32.600 -0.050 0.000 1.672 112 M HN 0.690 nan 8.290 nan 0.000 0.438 113 A N 2.794 125.681 122.820 0.111 0.000 2.486 113 A HA 0.964 5.286 4.320 0.003 0.000 0.289 113 A C -1.152 176.094 177.584 -0.564 0.000 1.176 113 A CA -0.588 51.467 52.037 0.030 0.000 0.757 113 A CB 2.072 21.158 19.000 0.144 0.000 1.337 113 A HN 0.803 nan 8.150 nan 0.000 0.423 114 S N -0.880 114.402 115.700 -0.696 0.000 2.611 114 S HA 0.640 5.112 4.470 0.003 0.000 0.268 114 S C -2.526 171.821 174.600 -0.421 0.000 1.156 114 S CA -0.102 57.541 58.200 -0.927 0.000 0.817 114 S CB 1.540 64.398 63.200 -0.570 0.000 1.122 114 S HN 1.285 nan 8.310 nan 0.000 0.466 115 D N 0.118 120.412 120.400 -0.176 0.000 2.602 115 D HA 0.717 5.358 4.640 0.003 0.000 0.236 115 D C -0.884 175.376 176.300 -0.066 0.000 1.209 115 D CA -0.322 53.657 54.000 -0.034 0.000 0.831 115 D CB 1.478 42.413 40.800 0.225 0.000 1.478 115 D HN 0.503 nan 8.370 nan 0.000 0.438 116 T N -1.096 113.420 114.554 -0.064 0.000 2.840 116 T HA 0.436 4.788 4.350 0.003 0.000 0.317 116 T C -1.206 173.502 174.700 0.012 0.000 1.401 116 T CA -0.546 61.545 62.100 -0.015 0.000 1.028 116 T CB 1.327 70.161 68.868 -0.057 0.000 1.317 116 T HN 0.547 nan 8.240 nan 0.000 0.495 117 S N 2.442 118.165 115.700 0.040 0.000 2.560 117 S HA 0.254 4.725 4.470 0.003 0.000 0.284 117 S C -1.541 173.074 174.600 0.024 0.000 1.327 117 S CA -0.755 57.468 58.200 0.039 0.000 1.055 117 S CB 0.625 63.853 63.200 0.047 0.000 0.868 117 S HN 0.536 nan 8.310 nan 0.000 0.506 118 P HA -0.052 nan 4.420 nan 0.000 0.219 118 P C 0.645 177.955 177.300 0.018 0.000 1.146 118 P CA 1.098 64.208 63.100 0.017 0.000 0.808 118 P CB 0.065 31.777 31.700 0.020 0.000 0.779 119 E N -1.292 118.921 120.200 0.023 0.000 2.371 119 E HA -0.044 4.308 4.350 0.003 0.000 0.194 119 E C 0.726 177.340 176.600 0.024 0.000 1.012 119 E CA 0.071 56.485 56.400 0.023 0.000 0.860 119 E CB -0.407 29.308 29.700 0.026 0.000 0.811 119 E HN 0.148 nan 8.360 nan 0.000 0.502 120 N N 1.944 120.661 118.700 0.028 0.000 2.605 120 N HA -0.027 4.715 4.740 0.003 0.000 0.258 120 N C 0.750 176.274 175.510 0.024 0.000 1.156 120 N CA 0.232 53.300 53.050 0.030 0.000 1.008 120 N CB 0.702 39.214 38.487 0.042 0.000 1.354 120 N HN 0.057 nan 8.380 nan 0.000 0.509 121 T N 0.654 115.218 114.554 0.018 0.000 2.857 121 T HA -0.030 4.322 4.350 0.003 0.000 0.266 121 T C 2.069 176.777 174.700 0.012 0.000 1.048 121 T CA 0.653 62.761 62.100 0.014 0.000 1.139 121 T CB -0.088 68.786 68.868 0.010 0.000 0.874 121 T HN 0.403 nan 8.240 nan 0.000 0.455 122 I N 1.611 122.184 120.570 0.006 0.000 2.226 122 I HA -0.157 4.014 4.170 0.003 0.000 0.245 122 I C 3.041 179.158 176.117 -0.000 0.000 1.100 122 I CA 1.261 62.557 61.300 -0.006 0.000 1.374 122 I CB -0.495 37.492 38.000 -0.021 0.000 1.057 122 I HN 0.326 nan 8.210 nan 0.000 0.413 123 S N 0.407 116.119 115.700 0.019 0.000 2.370 123 S HA -0.260 4.212 4.470 0.003 0.000 0.226 123 S C 2.005 176.700 174.600 0.159 0.000 1.033 123 S CA 1.642 59.881 58.200 0.066 0.000 1.011 123 S CB -0.156 63.103 63.200 0.098 0.000 0.852 123 S HN 0.455 nan 8.310 nan 0.000 0.457 124 Q N 0.361 120.212 119.800 0.085 0.000 2.084 124 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 124 Q C 2.307 178.346 176.000 0.066 0.000 0.978 124 Q CA 1.631 57.472 55.803 0.063 0.000 0.844 124 Q CB -0.179 28.571 28.738 0.020 0.000 0.898 124 Q HN 0.525 nan 8.270 nan 0.000 0.426 125 K N 0.039 120.461 120.400 0.037 0.000 2.057 125 K HA -0.120 4.202 4.320 0.003 0.000 0.207 125 K C 2.106 178.717 176.600 0.018 0.000 1.049 125 K CA 1.317 57.618 56.287 0.023 0.000 0.931 125 K CB -0.136 32.367 32.500 0.005 0.000 0.714 125 K HN -0.001 nan 8.250 nan 0.000 0.440 126 V N 0.897 120.806 119.914 -0.008 0.000 2.295 126 V HA -0.262 3.860 4.120 0.003 0.000 0.246 126 V C 1.884 177.944 176.094 -0.057 0.000 1.049 126 V CA 1.921 64.182 62.300 -0.065 0.000 1.024 126 V CB -0.598 31.129 31.823 -0.159 0.000 0.648 126 V HN 0.313 nan 8.190 nan 0.000 0.447 127 H N -0.172 118.844 119.070 -0.091 0.000 2.352 127 H HA -0.172 4.385 4.556 0.002 0.000 0.299 127 H C 2.472 177.856 175.328 0.094 0.000 1.097 127 H CA 2.022 57.995 56.048 -0.125 0.000 1.311 127 H CB -0.076 29.494 29.762 -0.321 0.000 1.377 127 H HN 0.486 nan 8.280 nan 0.000 0.504 128 Q N -0.313 119.592 119.800 0.175 0.000 2.123 128 Q HA -0.049 4.293 4.340 0.003 0.000 0.199 128 Q C 2.597 178.659 176.000 0.104 0.000 0.966 128 Q CA 0.894 56.782 55.803 0.141 0.000 0.845 128 Q CB -0.017 28.773 28.738 0.087 0.000 0.907 128 Q HN 0.510 nan 8.270 nan 0.000 0.439 129 A N 0.921 123.782 122.820 0.068 0.000 1.978 129 A HA -0.133 4.188 4.320 0.003 0.000 0.220 129 A C 1.776 179.389 177.584 0.049 0.000 1.170 129 A CA 1.086 53.146 52.037 0.039 0.000 0.636 129 A CB -0.445 18.562 19.000 0.011 0.000 0.810 129 A HN 0.303 nan 8.150 nan 0.000 0.448 130 L N -1.217 120.062 121.223 0.092 0.000 2.629 130 L HA 0.279 4.621 4.340 0.003 0.000 0.230 130 L C 1.463 178.390 176.870 0.095 0.000 1.151 130 L CA 0.438 55.338 54.840 0.100 0.000 0.924 130 L CB -0.178 41.961 42.059 0.133 0.000 1.137 130 L HN 0.561 nan 8.230 nan 0.000 0.457 131 G N -0.764 108.093 108.800 0.094 0.000 2.159 131 G HA2 -0.274 3.688 3.960 0.003 0.000 0.227 131 G HA3 -0.274 3.688 3.960 0.003 0.000 0.227 131 G C 0.034 174.924 174.900 -0.017 0.000 0.986 131 G CA -0.566 44.537 45.100 0.006 0.000 0.651 131 G HN 0.157 nan 8.290 nan 0.000 0.523 132 F N 1.355 121.315 119.950 0.016 0.000 2.379 132 F HA 0.618 5.146 4.527 0.002 0.000 0.332 132 F C 0.900 176.710 175.800 0.017 0.000 1.096 132 F CA -0.348 57.666 58.000 0.023 0.000 1.105 132 F CB 1.036 40.077 39.000 0.069 0.000 1.189 132 F HN 0.047 nan 8.300 nan 0.000 0.515 133 E N 0.872 121.188 120.200 0.192 0.000 2.212 133 E HA 0.173 4.525 4.350 0.003 0.000 0.268 133 E C -0.971 175.694 176.600 0.107 0.000 0.902 133 E CA -0.967 55.502 56.400 0.116 0.000 0.779 133 E CB 1.947 31.685 29.700 0.062 0.000 1.172 133 E HN 0.541 nan 8.360 nan 0.000 0.409 134 E N 1.372 121.613 120.200 0.068 0.000 2.376 134 E HA -0.014 4.338 4.350 0.003 0.000 0.266 134 E C 0.258 176.884 176.600 0.045 0.000 1.009 134 E CA 0.339 56.763 56.400 0.040 0.000 0.902 134 E CB 0.675 30.389 29.700 0.023 0.000 0.972 134 E HN 0.662 nan 8.360 nan 0.000 0.439 135 T N 0.799 115.381 114.554 0.046 0.000 3.085 135 T HA 0.106 4.457 4.350 0.003 0.000 0.241 135 T C 0.195 174.926 174.700 0.051 0.000 0.988 135 T CA 0.123 62.255 62.100 0.053 0.000 1.117 135 T CB 0.012 68.919 68.868 0.065 0.000 0.978 135 T HN 0.658 nan 8.240 nan 0.000 0.454 136 E N -0.149 120.082 120.200 0.051 0.000 2.429 136 E HA 0.607 4.959 4.350 0.003 0.000 0.280 136 E C -1.701 174.924 176.600 0.042 0.000 1.068 136 E CA -1.371 55.058 56.400 0.047 0.000 0.837 136 E CB 1.428 31.165 29.700 0.061 0.000 1.357 136 E HN 0.122 nan 8.360 nan 0.000 0.455 137 R N 0.471 120.990 120.500 0.031 0.000 2.621 137 R HA 0.710 5.051 4.340 0.003 0.000 0.292 137 R C -0.778 175.524 176.300 0.005 0.000 0.969 137 R CA -0.953 55.163 56.100 0.027 0.000 0.887 137 R CB 2.361 32.674 30.300 0.021 0.000 1.180 137 R HN 0.532 nan 8.270 nan 0.000 0.450 138 V N -0.788 119.119 119.914 -0.011 0.000 3.159 138 V HA 0.651 4.773 4.120 0.003 0.000 0.308 138 V C -0.538 175.490 176.094 -0.111 0.000 1.190 138 V CA -1.129 61.111 62.300 -0.101 0.000 1.037 138 V CB 2.221 33.892 31.823 -0.253 0.000 1.060 138 V HN 0.638 nan 8.190 nan 0.000 0.437 139 I N 1.875 122.348 120.570 -0.161 0.000 2.354 139 I HA 0.510 4.682 4.170 0.003 0.000 0.292 139 I C -0.815 175.088 176.117 -0.356 0.000 0.989 139 I CA -0.164 61.022 61.300 -0.190 0.000 1.188 139 I CB 1.453 39.337 38.000 -0.193 0.000 1.342 139 I HN 0.510 nan 8.210 nan 0.000 0.457 140 F N 5.002 124.789 119.950 -0.271 0.000 2.399 140 F HA 0.490 5.020 4.527 0.005 0.000 0.328 140 F C -0.288 175.242 175.800 -0.451 0.000 1.084 140 F CA -0.070 57.801 58.000 -0.215 0.000 1.053 140 F CB 1.001 39.942 39.000 -0.098 0.000 1.209 140 F HN 0.230 nan 8.300 nan 0.000 0.502 141 Y N 1.016 121.435 120.300 0.198 0.000 2.536 141 Y HA 0.633 5.185 4.550 0.003 0.000 0.347 141 Y C -0.304 175.662 175.900 0.109 0.000 1.000 141 Y CA -1.197 56.969 58.100 0.111 0.000 1.051 141 Y CB 2.126 40.618 38.460 0.053 0.000 1.259 141 Y HN 0.424 nan 8.280 nan 0.000 0.468 142 R N 2.353 122.990 120.500 0.228 0.000 2.725 142 R HA 0.646 4.988 4.340 0.003 0.000 0.277 142 R C -1.955 174.413 176.300 0.114 0.000 0.987 142 R CA -0.939 55.245 56.100 0.139 0.000 0.901 142 R CB 2.040 32.390 30.300 0.082 0.000 1.207 142 R HN 0.799 nan 8.270 nan 0.000 0.463 143 K N 3.088 123.535 120.400 0.079 0.000 2.553 143 K HA 0.301 4.622 4.320 0.003 0.000 0.250 143 K C -1.301 175.321 176.600 0.036 0.000 0.953 143 K CA -0.788 55.532 56.287 0.054 0.000 0.800 143 K CB 1.786 34.313 32.500 0.045 0.000 1.243 143 K HN 0.593 nan 8.250 nan 0.000 0.435 144 R N 2.788 123.303 120.500 0.026 0.000 2.623 144 R HA 0.148 4.490 4.340 0.003 0.000 0.271 144 R C -0.483 175.826 176.300 0.014 0.000 1.043 144 R CA -0.001 56.109 56.100 0.017 0.000 1.083 144 R CB 0.375 30.682 30.300 0.012 0.000 0.974 144 R HN 0.708 nan 8.270 nan 0.000 0.436 145 C N 0.000 119.307 119.300 0.011 0.000 2.653 145 C HA 0.000 4.462 4.460 0.003 0.000 0.325 145 C CA 0.000 59.023 59.018 0.009 0.000 1.963 145 C CB 0.000 27.745 27.740 0.008 0.000 2.134 145 C HN 0.000 nan 8.230 nan 0.000 0.568