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 2qle_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT FXXXVQCFSR YPDHMKRHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QVALSKDPNE KRDHMVLLEF VTAAGITHG 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 4 G C 0.000 175.026 174.900 0.210 0.000 0.946 4 G CA 0.000 45.145 45.100 0.075 0.000 0.502 5 E N 1.212 121.490 120.200 0.130 0.000 2.065 5 E HA -0.207 4.141 4.350 -0.004 0.000 0.201 5 E C 2.168 178.904 176.600 0.226 0.000 1.016 5 E CA 1.938 58.435 56.400 0.162 0.000 0.818 5 E CB 0.138 29.853 29.700 0.025 0.000 0.749 5 E HN 0.829 nan 8.360 nan 0.000 0.453 6 E N 0.237 120.493 120.200 0.093 0.000 2.273 6 E HA -0.207 4.140 4.350 -0.004 0.000 0.198 6 E C 2.118 178.712 176.600 -0.010 0.000 1.002 6 E CA 0.507 56.930 56.400 0.038 0.000 0.828 6 E CB -0.276 29.419 29.700 -0.009 0.000 0.747 6 E HN 0.147 nan 8.360 nan 0.000 0.491 7 L N -0.185 120.998 121.223 -0.066 0.000 2.275 7 L HA -0.055 4.283 4.340 -0.004 0.000 0.215 7 L C 1.220 177.889 176.870 -0.335 0.000 1.119 7 L CA 1.411 56.046 54.840 -0.341 0.000 0.790 7 L CB -0.239 41.464 42.059 -0.593 0.000 0.919 7 L HN 0.041 nan 8.230 nan 0.000 0.443 8 F N -2.241 117.740 119.950 0.051 0.000 2.698 8 F HA 0.125 4.647 4.527 -0.009 0.000 0.304 8 F C 1.946 177.805 175.800 0.099 0.000 1.108 8 F CA 0.353 58.420 58.000 0.112 0.000 1.263 8 F CB -0.607 38.423 39.000 0.051 0.000 1.013 8 F HN -0.023 nan 8.300 nan 0.000 0.532 9 T N -2.618 112.042 114.554 0.177 0.000 3.007 9 T HA 0.202 4.550 4.350 -0.004 0.000 0.270 9 T C 1.259 176.033 174.700 0.124 0.000 1.107 9 T CA 0.883 63.057 62.100 0.123 0.000 1.118 9 T CB -0.158 68.750 68.868 0.067 0.000 0.889 9 T HN 0.248 nan 8.240 nan 0.000 0.506 10 G N 0.441 109.326 108.800 0.142 0.000 3.257 10 G HA2 0.558 4.516 3.960 -0.004 0.000 0.205 10 G HA3 0.558 4.516 3.960 -0.004 0.000 0.205 10 G C -1.147 173.866 174.900 0.189 0.000 1.234 10 G CA -0.707 44.480 45.100 0.146 0.000 0.918 10 G HN 0.197 nan 8.290 nan 0.000 0.602 11 V N 0.459 120.461 119.914 0.146 0.000 2.488 11 V HA 0.427 4.545 4.120 -0.004 0.000 0.277 11 V C -0.184 175.982 176.094 0.120 0.000 1.046 11 V CA -0.261 62.114 62.300 0.125 0.000 0.986 11 V CB 0.948 32.813 31.823 0.070 0.000 0.989 11 V HN 0.358 nan 8.190 nan 0.000 0.475 12 V N 7.754 127.759 119.914 0.153 0.000 2.540 12 V HA 0.422 4.540 4.120 -0.004 0.000 0.302 12 V C -2.323 173.807 176.094 0.061 0.000 1.035 12 V CA -2.010 60.392 62.300 0.171 0.000 0.873 12 V CB 2.192 34.243 31.823 0.380 0.000 0.992 12 V HN 0.733 nan 8.190 nan 0.000 0.428 13 P HA 0.394 nan 4.420 nan 0.000 0.271 13 P C -0.840 176.433 177.300 -0.044 0.000 1.218 13 P CA 0.070 63.153 63.100 -0.028 0.000 0.780 13 P CB 0.724 32.416 31.700 -0.014 0.000 0.901 14 I N 2.033 122.544 120.570 -0.099 0.000 2.689 14 I HA 0.443 4.611 4.170 -0.004 0.000 0.299 14 I C -0.234 175.829 176.117 -0.090 0.000 1.059 14 I CA -0.923 60.323 61.300 -0.090 0.000 1.055 14 I CB 1.881 39.797 38.000 -0.141 0.000 1.243 14 I HN 0.063 nan 8.210 nan 0.000 0.425 15 L N 5.460 126.650 121.223 -0.055 0.000 2.381 15 L HA 0.718 5.056 4.340 -0.004 0.000 0.268 15 L C -1.167 175.703 176.870 0.001 0.000 0.997 15 L CA -0.914 53.899 54.840 -0.046 0.000 0.818 15 L CB 2.467 44.509 42.059 -0.027 0.000 1.310 15 L HN 0.255 nan 8.230 nan 0.000 0.416 16 V N 1.749 121.676 119.914 0.022 0.000 2.709 16 V HA 0.543 4.661 4.120 -0.004 0.000 0.308 16 V C -0.893 175.275 176.094 0.124 0.000 1.062 16 V CA -0.732 61.643 62.300 0.125 0.000 0.901 16 V CB 2.411 34.403 31.823 0.281 0.000 1.003 16 V HN 0.626 nan 8.190 nan 0.000 0.425 17 E N 3.857 124.146 120.200 0.148 0.000 2.260 17 E HA 0.558 4.906 4.350 -0.004 0.000 0.266 17 E C -1.417 175.284 176.600 0.168 0.000 0.887 17 E CA -0.426 56.055 56.400 0.135 0.000 0.777 17 E CB 3.134 32.883 29.700 0.082 0.000 1.205 17 E HN 0.619 nan 8.360 nan 0.000 0.414 18 L N 2.413 123.756 121.223 0.200 0.000 2.385 18 L HA 0.481 4.818 4.340 -0.004 0.000 0.273 18 L C -1.203 175.695 176.870 0.046 0.000 0.990 18 L CA -0.620 54.325 54.840 0.174 0.000 0.821 18 L CB 1.639 43.907 42.059 0.349 0.000 1.279 18 L HN 0.252 nan 8.230 nan 0.000 0.412 19 D N 3.365 123.726 120.400 -0.066 0.000 2.425 19 D HA 0.638 5.276 4.640 -0.004 0.000 0.240 19 D C -0.486 175.595 176.300 -0.366 0.000 1.080 19 D CA -0.024 53.872 54.000 -0.174 0.000 0.836 19 D CB 1.951 42.690 40.800 -0.102 0.000 1.125 19 D HN 0.686 nan 8.370 nan 0.000 0.525 20 G N 1.849 110.187 108.800 -0.769 0.000 2.533 20 G HA2 0.515 4.473 3.960 -0.004 0.000 0.304 20 G HA3 0.515 4.473 3.960 -0.004 0.000 0.304 20 G C -1.443 172.920 174.900 -0.894 0.000 1.263 20 G CA -0.568 43.855 45.100 -1.127 0.000 0.964 20 G HN 0.378 nan 8.290 nan 0.000 0.479 21 D N 0.327 120.471 120.400 -0.426 0.000 2.616 21 D HA 0.376 5.014 4.640 -0.004 0.000 0.238 21 D C -1.382 174.951 176.300 0.055 0.000 1.354 21 D CA -0.179 53.749 54.000 -0.120 0.000 0.970 21 D CB 2.080 42.828 40.800 -0.087 0.000 1.369 21 D HN 0.170 nan 8.370 nan 0.000 0.585 22 V N 4.398 124.442 119.914 0.217 0.000 2.444 22 V HA 0.300 4.418 4.120 -0.004 0.000 0.294 22 V C 0.434 176.684 176.094 0.259 0.000 1.022 22 V CA -0.757 61.690 62.300 0.245 0.000 0.850 22 V CB 1.419 33.347 31.823 0.176 0.000 0.992 22 V HN 0.661 nan 8.190 nan 0.000 0.426 23 N N 3.910 122.743 118.700 0.222 0.000 2.696 23 N HA -0.233 4.505 4.740 -0.004 0.000 0.249 23 N C 1.181 176.622 175.510 -0.115 0.000 1.090 23 N CA 2.000 55.114 53.050 0.108 0.000 0.716 23 N CB -0.989 37.614 38.487 0.193 0.000 1.020 23 N HN 1.479 nan 8.380 nan 0.000 0.548 24 G N -2.338 106.422 108.800 -0.067 0.000 2.217 24 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.246 24 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.246 24 G C -0.206 174.613 174.900 -0.135 0.000 0.990 24 G CA 0.297 45.319 45.100 -0.131 0.000 0.627 24 G HN 0.704 nan 8.290 nan 0.000 0.522 25 H N 1.863 120.976 119.070 0.073 0.000 2.864 25 H HA 0.512 5.066 4.556 -0.004 0.000 0.281 25 H C 0.488 175.913 175.328 0.161 0.000 1.093 25 H CA -0.027 56.078 56.048 0.095 0.000 1.453 25 H CB 0.744 30.553 29.762 0.079 0.000 1.462 25 H HN 0.068 nan 8.280 nan 0.000 0.480 26 K N 4.183 124.700 120.400 0.196 0.000 2.205 26 K HA 0.313 4.630 4.320 -0.004 0.000 0.279 26 K C -0.648 176.070 176.600 0.197 0.000 1.027 26 K CA -0.414 55.928 56.287 0.093 0.000 0.932 26 K CB 1.069 33.580 32.500 0.018 0.000 1.032 26 K HN 0.551 nan 8.250 nan 0.000 0.466 27 F N -2.039 117.909 119.950 -0.003 0.000 2.713 27 F HA 0.532 5.057 4.527 -0.003 0.000 0.311 27 F C -0.798 175.006 175.800 0.007 0.000 1.141 27 F CA -1.067 56.930 58.000 -0.005 0.000 0.939 27 F CB 1.545 40.519 39.000 -0.043 0.000 1.325 27 F HN 0.322 nan 8.300 nan 0.000 0.453 28 S N 0.983 116.805 115.700 0.203 0.000 2.546 28 S HA 0.896 5.364 4.470 -0.004 0.000 0.274 28 S C -2.081 172.677 174.600 0.264 0.000 1.121 28 S CA -0.471 57.804 58.200 0.125 0.000 0.887 28 S CB 1.885 65.125 63.200 0.068 0.000 1.094 28 S HN 0.862 nan 8.310 nan 0.000 0.474 29 V N 2.938 123.017 119.914 0.275 0.000 2.841 29 V HA 0.769 4.887 4.120 -0.004 0.000 0.310 29 V C -0.386 175.858 176.094 0.249 0.000 1.090 29 V CA -0.660 61.841 62.300 0.335 0.000 0.930 29 V CB 2.044 34.165 31.823 0.496 0.000 1.014 29 V HN 0.984 nan 8.190 nan 0.000 0.425 30 S N 2.749 118.570 115.700 0.202 0.000 2.513 30 S HA 0.948 5.416 4.470 -0.004 0.000 0.299 30 S C -0.317 174.313 174.600 0.050 0.000 1.087 30 S CA 0.028 58.298 58.200 0.116 0.000 1.012 30 S CB 1.958 65.196 63.200 0.065 0.000 1.044 30 S HN 1.358 nan 8.310 nan 0.000 0.485 31 G N 1.372 110.146 108.800 -0.043 0.000 2.642 31 G HA2 0.759 4.717 3.960 -0.004 0.000 0.293 31 G HA3 0.759 4.717 3.960 -0.004 0.000 0.293 31 G C -1.573 173.117 174.900 -0.350 0.000 1.341 31 G CA -0.988 43.877 45.100 -0.391 0.000 0.916 31 G HN 0.974 nan 8.290 nan 0.000 0.474 32 E N -1.073 118.844 120.200 -0.472 0.000 2.407 32 E HA 0.753 5.101 4.350 -0.004 0.000 0.279 32 E C -0.176 176.223 176.600 -0.336 0.000 1.012 32 E CA -0.777 55.440 56.400 -0.305 0.000 0.800 32 E CB 1.845 31.424 29.700 -0.201 0.000 1.276 32 E HN 1.450 nan 8.360 nan 0.000 0.452 33 G N 0.668 109.319 108.800 -0.248 0.000 2.452 33 G HA2 0.368 4.325 3.960 -0.004 0.000 0.224 33 G HA3 0.368 4.325 3.960 -0.004 0.000 0.224 33 G C -1.637 173.140 174.900 -0.205 0.000 1.208 33 G CA -0.596 44.364 45.100 -0.234 0.000 0.946 33 G HN 0.586 nan 8.290 nan 0.000 0.481 34 E N -1.349 118.713 120.200 -0.230 0.000 2.408 34 E HA 0.591 4.939 4.350 -0.004 0.000 0.275 34 E C -0.675 175.693 176.600 -0.386 0.000 0.935 34 E CA -0.905 55.349 56.400 -0.243 0.000 0.775 34 E CB 2.544 32.154 29.700 -0.149 0.000 1.277 34 E HN 0.902 nan 8.360 nan 0.000 0.455 35 G N 0.380 108.852 108.800 -0.547 0.000 2.571 35 G HA2 0.481 4.439 3.960 -0.004 0.000 0.304 35 G HA3 0.481 4.439 3.960 -0.004 0.000 0.304 35 G C -1.502 173.319 174.900 -0.131 0.000 1.314 35 G CA -0.344 44.273 45.100 -0.805 0.000 0.975 35 G HN 0.378 nan 8.290 nan 0.000 0.485 36 D N 1.175 121.646 120.400 0.117 0.000 2.363 36 D HA 0.445 5.083 4.640 -0.004 0.000 0.258 36 D C 1.113 177.632 176.300 0.366 0.000 1.259 36 D CA -0.077 54.099 54.000 0.295 0.000 0.921 36 D CB 1.205 42.160 40.800 0.259 0.000 1.201 36 D HN 0.385 nan 8.370 nan 0.000 0.524 37 A N 1.805 124.896 122.820 0.450 0.000 2.067 37 A HA -0.094 4.224 4.320 -0.004 0.000 0.219 37 A C 1.975 179.647 177.584 0.146 0.000 1.158 37 A CA 1.386 53.618 52.037 0.326 0.000 0.661 37 A CB -0.301 18.860 19.000 0.269 0.000 0.801 37 A HN 0.500 nan 8.150 nan 0.000 0.452 38 T N -1.124 113.463 114.554 0.055 0.000 2.803 38 T HA -0.180 4.168 4.350 -0.004 0.000 0.269 38 T C 0.987 175.427 174.700 -0.433 0.000 1.052 38 T CA 1.862 63.807 62.100 -0.258 0.000 1.136 38 T CB -0.410 68.154 68.868 -0.507 0.000 0.864 38 T HN 0.709 nan 8.240 nan 0.000 0.467 39 Y N -0.291 120.104 120.300 0.159 0.000 2.531 39 Y HA 0.449 4.998 4.550 -0.002 0.000 0.249 39 Y C 1.673 177.719 175.900 0.244 0.000 1.168 39 Y CA -0.522 57.688 58.100 0.183 0.000 1.226 39 Y CB 0.181 38.768 38.460 0.213 0.000 1.177 39 Y HN 0.217 nan 8.280 nan 0.000 0.527 40 G N 1.543 110.515 108.800 0.286 0.000 2.283 40 G HA2 -0.357 3.600 3.960 -0.004 0.000 0.280 40 G HA3 -0.357 3.600 3.960 -0.004 0.000 0.280 40 G C 0.103 175.164 174.900 0.269 0.000 1.029 40 G CA 0.404 45.661 45.100 0.261 0.000 0.840 40 G HN 0.370 nan 8.290 nan 0.000 0.505 41 K N -0.402 120.123 120.400 0.209 0.000 2.206 41 K HA 0.754 5.072 4.320 -0.004 0.000 0.264 41 K C -0.022 176.505 176.600 -0.121 0.000 0.967 41 K CA -0.779 55.473 56.287 -0.058 0.000 0.844 41 K CB 0.676 33.167 32.500 -0.015 0.000 1.099 41 K HN 0.173 nan 8.250 nan 0.000 0.441 42 L N 2.358 123.450 121.223 -0.217 0.000 2.381 42 L HA 0.480 4.818 4.340 -0.004 0.000 0.268 42 L C -0.723 176.013 176.870 -0.223 0.000 0.997 42 L CA -0.736 53.969 54.840 -0.224 0.000 0.818 42 L CB 2.589 44.555 42.059 -0.155 0.000 1.310 42 L HN 0.603 nan 8.230 nan 0.000 0.416 43 T N 3.799 118.224 114.554 -0.215 0.000 2.890 43 T HA 0.702 5.050 4.350 -0.004 0.000 0.295 43 T C -0.707 173.872 174.700 -0.201 0.000 0.993 43 T CA -0.329 61.660 62.100 -0.186 0.000 0.979 43 T CB 0.926 69.691 68.868 -0.173 0.000 0.967 43 T HN 0.255 nan 8.240 nan 0.000 0.441 44 L N 2.406 123.512 121.223 -0.194 0.000 2.376 44 L HA 0.705 5.043 4.340 -0.004 0.000 0.258 44 L C -0.547 176.073 176.870 -0.417 0.000 1.013 44 L CA -1.073 53.559 54.840 -0.348 0.000 0.822 44 L CB 2.693 44.548 42.059 -0.340 0.000 1.388 44 L HN 0.348 nan 8.230 nan 0.000 0.413 45 K N 1.310 121.325 120.400 -0.641 0.000 2.427 45 K HA 0.655 4.973 4.320 -0.004 0.000 0.252 45 K C -1.977 174.153 176.600 -0.784 0.000 0.931 45 K CA -0.426 55.564 56.287 -0.494 0.000 0.793 45 K CB 1.660 34.007 32.500 -0.254 0.000 1.211 45 K HN 0.345 nan 8.250 nan 0.000 0.426 46 F N 3.939 123.766 119.950 -0.205 0.000 2.532 46 F HA 0.553 5.077 4.527 -0.005 0.000 0.321 46 F C -0.163 175.583 175.800 -0.090 0.000 1.089 46 F CA -0.842 57.029 58.000 -0.215 0.000 0.926 46 F CB 1.641 40.425 39.000 -0.361 0.000 1.168 46 F HN 0.241 nan 8.300 nan 0.000 0.459 47 I N 2.149 122.859 120.570 0.233 0.000 2.545 47 I HA 0.283 4.451 4.170 -0.004 0.000 0.292 47 I C -0.959 175.411 176.117 0.420 0.000 1.040 47 I CA -0.706 60.765 61.300 0.285 0.000 1.068 47 I CB 1.947 40.025 38.000 0.129 0.000 1.251 47 I HN 0.609 nan 8.210 nan 0.000 0.424 48 C N 4.659 124.273 119.300 0.523 0.000 2.482 48 C HA 0.334 4.792 4.460 -0.004 0.000 0.378 48 C C 1.681 176.820 174.990 0.249 0.000 1.284 48 C CA 0.039 59.294 59.018 0.395 0.000 1.826 48 C CB -0.482 27.458 27.740 0.332 0.000 2.473 48 C HN 0.959 nan 8.230 nan 0.000 0.562 49 T N 0.537 115.211 114.554 0.200 0.000 3.086 49 T HA 0.033 4.381 4.350 -0.004 0.000 0.250 49 T C 1.003 175.771 174.700 0.114 0.000 1.074 49 T CA 0.743 62.924 62.100 0.136 0.000 0.988 49 T CB -0.358 68.575 68.868 0.108 0.000 0.988 49 T HN 0.847 nan 8.240 nan 0.000 0.530 50 T N -1.870 112.763 114.554 0.132 0.000 3.134 50 T HA 0.631 4.979 4.350 -0.004 0.000 0.260 50 T C 1.240 175.996 174.700 0.094 0.000 1.027 50 T CA 0.093 62.259 62.100 0.109 0.000 0.913 50 T CB 0.113 69.059 68.868 0.131 0.000 1.046 50 T HN 0.851 nan 8.240 nan 0.000 0.553 51 G N 1.344 110.200 108.800 0.093 0.000 2.395 51 G HA2 0.024 3.982 3.960 -0.004 0.000 0.201 51 G HA3 0.024 3.982 3.960 -0.004 0.000 0.201 51 G C -0.621 174.317 174.900 0.064 0.000 1.206 51 G CA -0.363 44.779 45.100 0.069 0.000 1.210 51 G HN 0.534 nan 8.290 nan 0.000 0.557 52 K N 0.047 120.460 120.400 0.022 0.000 2.326 52 K HA 0.580 4.897 4.320 -0.004 0.000 0.275 52 K C 0.262 176.811 176.600 -0.085 0.000 1.018 52 K CA 0.062 56.338 56.287 -0.019 0.000 0.962 52 K CB 0.812 33.275 32.500 -0.062 0.000 0.953 52 K HN 1.505 nan 8.250 nan 0.000 0.475 53 L N 6.926 128.057 121.223 -0.154 0.000 2.360 53 L HA 0.361 4.699 4.340 -0.004 0.000 0.276 53 L C -1.468 175.169 176.870 -0.388 0.000 1.121 53 L CA -1.343 53.250 54.840 -0.412 0.000 0.845 53 L CB 1.188 42.795 42.059 -0.754 0.000 1.143 53 L HN 0.640 nan 8.230 nan 0.000 0.452 54 P HA -0.014 nan 4.420 nan 0.000 0.241 54 P C -0.269 176.742 177.300 -0.482 0.000 1.191 54 P CA 0.613 63.470 63.100 -0.406 0.000 0.771 54 P CB 0.017 31.473 31.700 -0.407 0.000 0.929 55 V N -5.663 113.874 119.914 -0.628 0.000 3.102 55 V HA 0.704 4.822 4.120 -0.004 0.000 0.312 55 V C -3.177 172.590 176.094 -0.545 0.000 1.135 55 V CA -3.381 58.498 62.300 -0.701 0.000 1.022 55 V CB 1.365 32.821 31.823 -0.612 0.000 1.056 55 V HN -0.358 nan 8.190 nan 0.000 0.436 56 P HA 0.207 nan 4.420 nan 0.000 0.271 56 P C -0.193 177.035 177.300 -0.120 0.000 1.218 56 P CA 0.200 63.203 63.100 -0.162 0.000 0.780 56 P CB 0.429 32.053 31.700 -0.127 0.000 0.901 57 W N 3.923 125.283 121.300 0.100 0.000 2.318 57 W HA -0.144 4.513 4.660 -0.004 0.000 0.313 57 W C -0.609 175.981 176.519 0.119 0.000 1.221 57 W CA 1.783 59.215 57.345 0.145 0.000 1.266 57 W CB -2.497 27.145 29.460 0.303 0.000 1.150 57 W HN 0.548 nan 8.180 nan 0.000 0.496 58 P HA -0.202 nan 4.420 nan 0.000 0.218 58 P C 1.565 179.086 177.300 0.369 0.000 1.146 58 P CA 2.818 66.147 63.100 0.381 0.000 0.813 58 P CB -0.606 31.309 31.700 0.360 0.000 0.778 59 T N -3.703 110.913 114.554 0.104 0.000 3.007 59 T HA -0.037 4.311 4.350 -0.004 0.000 0.270 59 T C 1.409 176.301 174.700 0.320 0.000 1.107 59 T CA 0.847 63.048 62.100 0.167 0.000 1.118 59 T CB -0.977 67.884 68.868 -0.011 0.000 0.889 59 T HN 0.091 nan 8.240 nan 0.000 0.506 60 L N 0.404 121.678 121.223 0.086 0.000 2.640 60 L HA 0.293 4.631 4.340 -0.004 0.000 0.230 60 L C 2.330 178.991 176.870 -0.348 0.000 1.123 60 L CA -0.230 54.459 54.840 -0.251 0.000 0.900 60 L CB -0.015 41.603 42.059 -0.734 0.000 1.146 60 L HN 0.086 nan 8.230 nan 0.000 0.484 61 V N 0.595 120.522 119.914 0.021 0.000 2.287 61 V HA -0.323 3.795 4.120 -0.004 0.000 0.248 61 V C 2.736 178.843 176.094 0.022 0.000 1.053 61 V CA 2.794 65.098 62.300 0.007 0.000 1.027 61 V CB -0.805 30.915 31.823 -0.173 0.000 0.646 61 V HN 0.693 nan 8.190 nan 0.000 0.447 62 T N -3.659 110.983 114.554 0.147 0.000 2.962 62 T HA -0.157 4.191 4.350 -0.004 0.000 0.270 62 T C 1.703 176.513 174.700 0.184 0.000 1.088 62 T CA 1.687 63.907 62.100 0.200 0.000 1.127 62 T CB -0.467 68.640 68.868 0.399 0.000 0.883 62 T HN 0.460 nan 8.240 nan 0.000 0.493 63 T N 1.411 116.009 114.554 0.074 0.000 2.812 63 T HA 0.200 4.548 4.350 -0.004 0.000 0.264 63 T C 0.489 175.239 174.700 0.084 0.000 1.042 63 T CA 0.463 62.575 62.100 0.020 0.000 1.140 63 T CB -0.346 68.433 68.868 -0.148 0.000 0.870 63 T HN 0.270 nan 8.240 nan 0.000 0.445 69 Q N 0.402 120.145 119.800 -0.095 0.000 2.508 69 Q HA -0.093 4.245 4.340 -0.004 0.000 0.214 69 Q C 2.044 177.704 176.000 -0.566 0.000 0.979 69 Q CA 1.762 57.239 55.803 -0.542 0.000 0.911 69 Q CB -0.080 27.924 28.738 -1.222 0.000 0.969 69 Q HN 1.120 nan 8.270 nan 0.000 0.504 70 C N -1.635 117.517 119.300 -0.247 0.000 2.472 70 C HA 0.048 4.506 4.460 -0.004 0.000 0.278 70 C C 1.531 176.124 174.990 -0.662 0.000 1.447 70 C CA -0.416 58.388 59.018 -0.357 0.000 1.773 70 C CB -1.333 26.225 27.740 -0.302 0.000 1.793 70 C HN 0.244 nan 8.230 nan 0.000 0.544 71 F N 2.117 122.007 119.950 -0.099 0.000 2.732 71 F HA 0.214 4.742 4.527 0.001 0.000 0.303 71 F C 1.490 177.289 175.800 -0.002 0.000 1.110 71 F CA -0.044 57.946 58.000 -0.016 0.000 1.355 71 F CB -0.452 38.589 39.000 0.068 0.000 1.081 71 F HN 0.040 nan 8.300 nan 0.000 0.565 72 S N 0.781 116.526 115.700 0.076 0.000 2.579 72 S HA 0.158 4.625 4.470 -0.004 0.000 0.275 72 S C 0.419 175.098 174.600 0.131 0.000 1.345 72 S CA -0.637 57.619 58.200 0.094 0.000 1.031 72 S CB 0.737 63.988 63.200 0.085 0.000 0.892 72 S HN 0.297 nan 8.310 nan 0.000 0.529 73 R N 1.678 122.218 120.500 0.066 0.000 2.196 73 R HA 0.232 4.570 4.340 -0.004 0.000 0.340 73 R C -1.700 174.579 176.300 -0.035 0.000 1.043 73 R CA -0.259 55.872 56.100 0.052 0.000 0.883 73 R CB 0.150 30.472 30.300 0.037 0.000 1.078 73 R HN 0.588 nan 8.270 nan 0.000 0.462 74 Y N 6.090 126.348 120.300 -0.071 0.000 2.341 74 Y HA 0.317 4.869 4.550 0.002 0.000 0.340 74 Y C -1.729 174.082 175.900 -0.148 0.000 0.997 74 Y CA -2.244 55.786 58.100 -0.117 0.000 1.149 74 Y CB 1.398 39.791 38.460 -0.110 0.000 1.171 74 Y HN 0.618 nan 8.280 nan 0.000 0.494 75 P HA 0.012 nan 4.420 nan 0.000 0.269 75 P C 0.275 177.473 177.300 -0.170 0.000 1.215 75 P CA -0.054 62.958 63.100 -0.147 0.000 0.780 75 P CB 0.976 32.537 31.700 -0.231 0.000 0.898 76 D N 0.512 120.873 120.400 -0.065 0.000 2.149 76 D HA -0.215 4.423 4.640 -0.004 0.000 0.194 76 D C 1.528 177.792 176.300 -0.060 0.000 1.001 76 D CA 1.604 55.584 54.000 -0.033 0.000 0.849 76 D CB -0.592 40.223 40.800 0.026 0.000 0.939 76 D HN 0.644 nan 8.370 nan 0.000 0.449 77 H N -0.759 118.307 119.070 -0.006 0.000 2.563 77 H HA 0.106 4.660 4.556 -0.003 0.000 0.272 77 H C 1.291 176.626 175.328 0.012 0.000 1.005 77 H CA 0.364 56.407 56.048 -0.009 0.000 1.171 77 H CB -0.326 29.422 29.762 -0.023 0.000 1.351 77 H HN 0.209 nan 8.280 nan 0.000 0.602 78 M N 0.291 119.670 119.600 -0.368 0.000 2.306 78 M HA 0.106 4.584 4.480 -0.004 0.000 0.292 78 M C 1.990 178.301 176.300 0.019 0.000 1.018 78 M CA -0.130 55.101 55.300 -0.115 0.000 1.007 78 M CB 0.703 33.165 32.600 -0.230 0.000 1.510 78 M HN 0.041 nan 8.290 nan 0.000 0.537 79 K N 1.981 122.343 120.400 -0.063 0.000 2.127 79 K HA -0.208 4.109 4.320 -0.004 0.000 0.208 79 K C 1.847 178.321 176.600 -0.209 0.000 1.047 79 K CA 1.855 58.075 56.287 -0.112 0.000 0.927 79 K CB 0.030 32.477 32.500 -0.088 0.000 0.716 79 K HN 0.436 nan 8.250 nan 0.000 0.450 80 R N -1.037 119.304 120.500 -0.264 0.000 2.323 80 R HA -0.034 4.304 4.340 -0.004 0.000 0.198 80 R C 0.612 176.595 176.300 -0.528 0.000 0.988 80 R CA 0.957 56.832 56.100 -0.374 0.000 1.041 80 R CB -0.117 29.958 30.300 -0.374 0.000 0.926 80 R HN 0.320 nan 8.270 nan 0.000 0.476 81 H N -0.217 118.746 119.070 -0.179 0.000 2.594 81 H HA 0.103 4.659 4.556 0.000 0.000 0.279 81 H C -0.434 174.713 175.328 -0.302 0.000 1.042 81 H CA -0.324 55.626 56.048 -0.163 0.000 1.177 81 H CB 0.440 30.073 29.762 -0.214 0.000 1.524 81 H HN 0.206 nan 8.280 nan 0.000 0.537 82 D N 0.996 121.079 120.400 -0.528 0.000 2.483 82 D HA -0.061 4.577 4.640 -0.004 0.000 0.220 82 D C 1.020 177.070 176.300 -0.417 0.000 1.173 82 D CA -0.453 52.999 54.000 -0.913 0.000 0.964 82 D CB -0.450 39.760 40.800 -0.984 0.000 1.046 82 D HN 0.116 nan 8.370 nan 0.000 0.517 83 F N 3.157 122.820 119.950 -0.479 0.000 2.134 83 F HA -0.158 4.370 4.527 0.001 0.000 0.299 83 F C 1.221 176.789 175.800 -0.387 0.000 1.097 83 F CA 1.344 59.070 58.000 -0.457 0.000 1.264 83 F CB -0.156 38.475 39.000 -0.615 0.000 1.001 83 F HN 0.208 nan 8.300 nan 0.000 0.479 84 F N 0.961 120.900 119.950 -0.018 0.000 2.095 84 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 84 F C 2.385 178.120 175.800 -0.107 0.000 1.104 84 F CA 1.713 59.697 58.000 -0.027 0.000 1.232 84 F CB -1.122 37.919 39.000 0.067 0.000 0.987 84 F HN -0.158 nan 8.300 nan 0.000 0.475 85 K N 0.296 120.647 120.400 -0.082 0.000 2.103 85 K HA -0.124 4.194 4.320 -0.004 0.000 0.204 85 K C 2.378 178.944 176.600 -0.057 0.000 1.052 85 K CA 1.404 57.606 56.287 -0.141 0.000 0.945 85 K CB -0.429 31.901 32.500 -0.284 0.000 0.722 85 K HN 0.304 nan 8.250 nan 0.000 0.443 86 S N 1.004 116.588 115.700 -0.193 0.000 2.419 86 S HA -0.154 4.314 4.470 -0.004 0.000 0.235 86 S C 2.030 176.507 174.600 -0.205 0.000 1.019 86 S CA 1.209 59.283 58.200 -0.209 0.000 0.982 86 S CB -0.174 62.857 63.200 -0.281 0.000 0.789 86 S HN 0.287 nan 8.310 nan 0.000 0.490 87 A N 0.947 123.609 122.820 -0.262 0.000 2.208 87 A HA 0.411 4.729 4.320 -0.004 0.000 0.209 87 A C 1.046 178.652 177.584 0.035 0.000 1.161 87 A CA 0.086 52.032 52.037 -0.152 0.000 0.782 87 A CB -0.304 18.578 19.000 -0.198 0.000 0.816 87 A HN 0.518 nan 8.150 nan 0.000 0.477 88 M N -0.045 119.626 119.600 0.117 0.000 2.247 88 M HA 0.215 4.693 4.480 -0.004 0.000 0.326 88 M C -1.606 174.740 176.300 0.077 0.000 1.134 88 M CA -2.292 53.132 55.300 0.207 0.000 1.136 88 M CB -0.144 32.737 32.600 0.469 0.000 1.454 88 M HN -0.036 nan 8.290 nan 0.000 0.467 89 P HA 0.014 nan 4.420 nan 0.000 0.245 89 P C 0.456 177.852 177.300 0.159 0.000 1.206 89 P CA 0.875 64.045 63.100 0.116 0.000 0.781 89 P CB 0.037 31.657 31.700 -0.133 0.000 0.994 90 E N 0.261 120.510 120.200 0.083 0.000 2.204 90 E HA 0.115 4.463 4.350 -0.004 0.000 0.195 90 E C 1.204 177.847 176.600 0.072 0.000 0.990 90 E CA 0.698 57.140 56.400 0.070 0.000 0.821 90 E CB -0.478 29.250 29.700 0.046 0.000 0.750 90 E HN 0.288 nan 8.360 nan 0.000 0.477 91 G N 0.868 109.716 108.800 0.080 0.000 2.631 91 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.504 91 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.504 91 G C -1.041 173.927 174.900 0.112 0.000 1.306 91 G CA -0.417 44.691 45.100 0.013 0.000 0.897 91 G HN 0.269 nan 8.290 nan 0.000 0.520 92 Y N -3.245 117.151 120.300 0.159 0.000 2.588 92 Y HA 0.764 5.309 4.550 -0.009 0.000 0.343 92 Y C -0.191 175.823 175.900 0.189 0.000 1.065 92 Y CA -1.642 56.580 58.100 0.204 0.000 1.038 92 Y CB 1.022 39.684 38.460 0.338 0.000 1.297 92 Y HN 0.756 nan 8.280 nan 0.000 0.467 93 V N 2.827 122.988 119.914 0.411 0.000 2.481 93 V HA 0.386 4.503 4.120 -0.004 0.000 0.286 93 V C -0.482 175.837 176.094 0.376 0.000 1.042 93 V CA -0.496 61.984 62.300 0.299 0.000 0.928 93 V CB 1.309 33.249 31.823 0.195 0.000 0.986 93 V HN 0.846 nan 8.190 nan 0.000 0.462 94 Q N 3.697 123.702 119.800 0.340 0.000 2.325 94 Q HA 0.508 4.845 4.340 -0.004 0.000 0.270 94 Q C -1.034 175.088 176.000 0.204 0.000 1.020 94 Q CA -0.522 55.466 55.803 0.308 0.000 0.785 94 Q CB 1.729 30.712 28.738 0.408 0.000 1.259 94 Q HN 0.815 nan 8.270 nan 0.000 0.452 95 E N 3.168 123.463 120.200 0.158 0.000 2.238 95 E HA 0.585 4.933 4.350 -0.004 0.000 0.267 95 E C -0.980 175.683 176.600 0.106 0.000 0.887 95 E CA -0.844 55.625 56.400 0.116 0.000 0.769 95 E CB 2.126 31.881 29.700 0.092 0.000 1.187 95 E HN 0.428 nan 8.360 nan 0.000 0.416 96 R N 0.816 121.362 120.500 0.077 0.000 2.799 96 R HA 0.553 4.891 4.340 -0.004 0.000 0.270 96 R C -1.091 175.202 176.300 -0.011 0.000 1.010 96 R CA -0.852 55.277 56.100 0.047 0.000 0.916 96 R CB 2.485 32.807 30.300 0.036 0.000 1.228 96 R HN 0.417 nan 8.270 nan 0.000 0.469 97 T N 1.851 116.373 114.554 -0.053 0.000 2.848 97 T HA 0.553 4.901 4.350 -0.004 0.000 0.285 97 T C -0.375 174.126 174.700 -0.332 0.000 0.995 97 T CA -0.490 61.478 62.100 -0.220 0.000 0.970 97 T CB 1.221 69.919 68.868 -0.282 0.000 0.976 97 T HN 0.311 nan 8.240 nan 0.000 0.441 98 I N 3.272 123.554 120.570 -0.479 0.000 2.410 98 I HA 0.402 4.570 4.170 -0.004 0.000 0.286 98 I C -1.054 174.682 176.117 -0.633 0.000 1.009 98 I CA -0.676 60.253 61.300 -0.618 0.000 1.111 98 I CB 1.154 38.730 38.000 -0.706 0.000 1.262 98 I HN 0.549 nan 8.210 nan 0.000 0.443 99 F N 6.100 125.871 119.950 -0.297 0.000 2.371 99 F HA 0.399 4.923 4.527 -0.004 0.000 0.363 99 F C -0.020 175.606 175.800 -0.290 0.000 1.122 99 F CA -0.440 57.440 58.000 -0.200 0.000 1.129 99 F CB 0.528 39.480 39.000 -0.079 0.000 1.173 99 F HN 0.226 nan 8.300 nan 0.000 0.489 100 F N 2.059 122.028 119.950 0.031 0.000 2.472 100 F HA 0.154 4.679 4.527 -0.003 0.000 0.364 100 F C 0.736 176.568 175.800 0.053 0.000 1.090 100 F CA -0.406 57.621 58.000 0.046 0.000 1.188 100 F CB 0.649 39.682 39.000 0.055 0.000 1.105 100 F HN 0.155 nan 8.300 nan 0.000 0.536 101 K N 3.646 124.148 120.400 0.169 0.000 2.491 101 K HA -0.049 4.269 4.320 -0.004 0.000 0.279 101 K C 0.189 176.850 176.600 0.102 0.000 1.026 101 K CA 0.242 56.592 56.287 0.105 0.000 1.070 101 K CB -0.596 31.948 32.500 0.074 0.000 0.887 101 K HN 0.802 nan 8.250 nan 0.000 0.481 102 D N 1.146 121.582 120.400 0.059 0.000 3.012 102 D HA -0.173 4.465 4.640 -0.004 0.000 0.222 102 D C -0.078 176.249 176.300 0.044 0.000 1.167 102 D CA 1.774 55.797 54.000 0.040 0.000 0.854 102 D CB -0.676 40.147 40.800 0.038 0.000 1.107 102 D HN 0.766 nan 8.370 nan 0.000 0.421 103 D N -1.972 118.459 120.400 0.051 0.000 2.895 103 D HA 0.565 5.203 4.640 -0.004 0.000 0.320 103 D C 0.774 176.968 176.300 -0.175 0.000 1.249 103 D CA 0.198 54.199 54.000 0.001 0.000 0.997 103 D CB 0.865 41.732 40.800 0.112 0.000 1.430 103 D HN -0.005 nan 8.370 nan 0.000 0.558 104 G N -0.675 107.740 108.800 -0.642 0.000 2.525 104 G HA2 0.445 4.403 3.960 -0.004 0.000 0.276 104 G HA3 0.445 4.403 3.960 -0.004 0.000 0.276 104 G C -0.342 173.976 174.900 -0.970 0.000 1.388 104 G CA -0.121 44.250 45.100 -1.215 0.000 1.050 104 G HN 0.672 nan 8.290 nan 0.000 0.520 105 N N -3.264 114.976 118.700 -0.765 0.000 2.416 105 N HA 0.475 5.212 4.740 -0.004 0.000 0.276 105 N C -1.850 173.806 175.510 0.244 0.000 1.261 105 N CA -0.852 52.093 53.050 -0.174 0.000 0.790 105 N CB 1.501 39.774 38.487 -0.357 0.000 1.554 105 N HN 0.327 nan 8.380 nan 0.000 0.481 106 Y N -0.110 120.289 120.300 0.164 0.000 2.387 106 Y HA 0.538 5.086 4.550 -0.004 0.000 0.336 106 Y C -0.110 175.745 175.900 -0.076 0.000 1.067 106 Y CA -1.001 57.173 58.100 0.123 0.000 1.114 106 Y CB 1.701 40.257 38.460 0.160 0.000 1.208 106 Y HN 0.372 nan 8.280 nan 0.000 0.458 107 K N 2.253 122.725 120.400 0.119 0.000 2.426 107 K HA 0.566 4.883 4.320 -0.004 0.000 0.254 107 K C -0.787 175.826 176.600 0.022 0.000 0.936 107 K CA -0.594 55.702 56.287 0.015 0.000 0.801 107 K CB 2.310 34.807 32.500 -0.003 0.000 1.139 107 K HN 0.792 nan 8.250 nan 0.000 0.424 108 T N -0.258 114.310 114.554 0.023 0.000 2.906 108 T HA 0.583 4.931 4.350 -0.004 0.000 0.295 108 T C -0.654 174.073 174.700 0.045 0.000 1.061 108 T CA -1.035 61.079 62.100 0.023 0.000 1.000 108 T CB 2.467 71.354 68.868 0.031 0.000 1.103 108 T HN 0.599 nan 8.240 nan 0.000 0.486 109 R N 0.710 121.238 120.500 0.047 0.000 2.574 109 R HA 0.735 5.073 4.340 -0.004 0.000 0.288 109 R C -1.681 174.668 176.300 0.082 0.000 1.004 109 R CA -0.635 55.506 56.100 0.069 0.000 0.895 109 R CB 1.660 31.993 30.300 0.054 0.000 1.191 109 R HN 1.071 nan 8.270 nan 0.000 0.444 110 A N 3.355 126.245 122.820 0.116 0.000 2.515 110 A HA 0.554 4.871 4.320 -0.004 0.000 0.296 110 A C -1.404 176.257 177.584 0.128 0.000 1.094 110 A CA -0.763 51.347 52.037 0.122 0.000 0.718 110 A CB 1.942 21.034 19.000 0.153 0.000 1.307 110 A HN 0.771 nan 8.150 nan 0.000 0.408 111 E N 0.483 120.735 120.200 0.087 0.000 2.191 111 E HA 0.526 4.874 4.350 -0.004 0.000 0.263 111 E C -1.489 175.102 176.600 -0.014 0.000 0.881 111 E CA -0.645 55.785 56.400 0.051 0.000 0.757 111 E CB 2.267 31.992 29.700 0.042 0.000 1.147 111 E HN 0.351 nan 8.360 nan 0.000 0.414 112 V N 4.559 124.383 119.914 -0.150 0.000 2.407 112 V HA 0.465 4.583 4.120 -0.004 0.000 0.291 112 V C -0.216 175.685 176.094 -0.322 0.000 1.018 112 V CA -0.613 61.525 62.300 -0.270 0.000 0.842 112 V CB 0.955 32.471 31.823 -0.512 0.000 0.996 112 V HN 0.676 nan 8.190 nan 0.000 0.426 113 K N 3.362 123.651 120.400 -0.184 0.000 2.615 113 K HA 0.581 4.898 4.320 -0.004 0.000 0.291 113 K C -1.606 174.940 176.600 -0.090 0.000 1.017 113 K CA -0.914 55.322 56.287 -0.086 0.000 0.882 113 K CB 1.539 34.031 32.500 -0.012 0.000 1.522 113 K HN 0.222 nan 8.250 nan 0.000 0.412 114 F N 1.311 121.240 119.950 -0.035 0.000 2.399 114 F HA 0.244 4.769 4.527 -0.004 0.000 0.342 114 F C 0.178 175.964 175.800 -0.022 0.000 1.106 114 F CA 0.170 58.149 58.000 -0.034 0.000 1.196 114 F CB 1.297 40.258 39.000 -0.065 0.000 1.163 114 F HN 0.419 nan 8.300 nan 0.000 0.547 115 E N 2.255 122.545 120.200 0.151 0.000 2.518 115 E HA 0.444 4.792 4.350 -0.004 0.000 0.240 115 E C 0.369 177.029 176.600 0.101 0.000 0.996 115 E CA -0.292 56.163 56.400 0.091 0.000 0.768 115 E CB 1.190 30.915 29.700 0.042 0.000 1.329 115 E HN 0.865 nan 8.360 nan 0.000 0.408 116 G N 3.156 112.018 108.800 0.104 0.000 2.498 116 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.251 116 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.251 116 G C 0.079 175.060 174.900 0.135 0.000 1.170 116 G CA -0.054 45.094 45.100 0.080 0.000 0.944 116 G HN 0.523 nan 8.290 nan 0.000 0.567 117 D N 1.346 121.819 120.400 0.122 0.000 2.342 117 D HA 0.321 4.959 4.640 -0.004 0.000 0.221 117 D C 0.661 177.108 176.300 0.245 0.000 1.101 117 D CA 0.856 54.954 54.000 0.164 0.000 0.837 117 D CB 0.371 41.210 40.800 0.064 0.000 0.938 117 D HN 0.347 nan 8.370 nan 0.000 0.508 118 T N 1.457 116.125 114.554 0.189 0.000 2.794 118 T HA 0.250 4.598 4.350 -0.004 0.000 0.280 118 T C -0.174 174.452 174.700 -0.124 0.000 0.987 118 T CA -0.620 61.510 62.100 0.051 0.000 0.993 118 T CB 1.970 70.846 68.868 0.013 0.000 0.939 118 T HN -0.077 nan 8.240 nan 0.000 0.449 119 L N 5.569 126.622 121.223 -0.284 0.000 2.281 119 L HA 0.558 4.896 4.340 -0.004 0.000 0.285 119 L C -0.966 175.800 176.870 -0.173 0.000 1.074 119 L CA -0.194 54.343 54.840 -0.504 0.000 0.817 119 L CB 0.476 42.325 42.059 -0.350 0.000 1.168 119 L HN 0.389 nan 8.230 nan 0.000 0.434 120 V N 5.259 125.080 119.914 -0.155 0.000 2.555 120 V HA 0.414 4.532 4.120 -0.004 0.000 0.302 120 V C -0.183 175.896 176.094 -0.024 0.000 1.038 120 V CA -0.879 61.390 62.300 -0.052 0.000 0.887 120 V CB 1.974 33.777 31.823 -0.033 0.000 0.991 120 V HN 0.807 nan 8.190 nan 0.000 0.434 121 N N 3.940 122.664 118.700 0.039 0.000 2.518 121 N HA 0.385 5.122 4.740 -0.004 0.000 0.254 121 N C -0.696 174.875 175.510 0.102 0.000 0.979 121 N CA -0.477 52.621 53.050 0.080 0.000 0.930 121 N CB 1.039 39.617 38.487 0.153 0.000 1.152 121 N HN 0.608 nan 8.380 nan 0.000 0.505 122 R N 3.305 123.852 120.500 0.079 0.000 2.295 122 R HA 0.543 4.881 4.340 -0.004 0.000 0.324 122 R C -0.580 175.773 176.300 0.088 0.000 0.968 122 R CA -0.618 55.530 56.100 0.080 0.000 0.837 122 R CB 1.013 31.345 30.300 0.052 0.000 1.133 122 R HN 0.512 nan 8.270 nan 0.000 0.450 123 I N 1.544 122.173 120.570 0.099 0.000 2.689 123 I HA 0.295 4.463 4.170 -0.004 0.000 0.299 123 I C -0.224 175.913 176.117 0.033 0.000 1.059 123 I CA -0.668 60.682 61.300 0.082 0.000 1.055 123 I CB 2.240 40.310 38.000 0.117 0.000 1.243 123 I HN 0.318 nan 8.210 nan 0.000 0.425 124 E N 5.840 126.046 120.200 0.009 0.000 2.199 124 E HA 0.604 4.952 4.350 -0.004 0.000 0.265 124 E C -1.326 175.240 176.600 -0.056 0.000 0.882 124 E CA -0.727 55.652 56.400 -0.035 0.000 0.759 124 E CB 3.150 32.838 29.700 -0.019 0.000 1.148 124 E HN 0.465 nan 8.360 nan 0.000 0.412 125 L N 0.941 122.091 121.223 -0.122 0.000 2.408 125 L HA 0.729 5.066 4.340 -0.004 0.000 0.268 125 L C -1.225 175.552 176.870 -0.155 0.000 0.986 125 L CA -0.375 54.377 54.840 -0.147 0.000 0.820 125 L CB 1.372 43.287 42.059 -0.240 0.000 1.303 125 L HN 0.566 nan 8.230 nan 0.000 0.411 126 K N 2.926 123.283 120.400 -0.072 0.000 2.443 126 K HA 0.835 5.153 4.320 -0.004 0.000 0.252 126 K C -0.569 176.091 176.600 0.100 0.000 0.933 126 K CA -0.060 56.220 56.287 -0.012 0.000 0.792 126 K CB 1.879 34.382 32.500 0.005 0.000 1.185 126 K HN 0.911 nan 8.250 nan 0.000 0.425 127 G N 0.806 109.726 108.800 0.200 0.000 2.495 127 G HA2 0.716 4.674 3.960 -0.004 0.000 0.318 127 G HA3 0.716 4.674 3.960 -0.004 0.000 0.318 127 G C -1.350 173.812 174.900 0.437 0.000 1.257 127 G CA -0.424 44.997 45.100 0.535 0.000 0.962 127 G HN 0.765 nan 8.290 nan 0.000 0.483 128 I N 0.127 120.900 120.570 0.337 0.000 3.095 128 I HA 0.502 4.670 4.170 -0.004 0.000 0.310 128 I C -0.626 175.420 176.117 -0.117 0.000 1.196 128 I CA -0.335 61.043 61.300 0.130 0.000 0.985 128 I CB 2.366 40.399 38.000 0.055 0.000 1.250 128 I HN 0.603 nan 8.210 nan 0.000 0.446 129 D N 2.913 123.280 120.400 -0.056 0.000 2.945 129 D HA -0.245 4.393 4.640 -0.004 0.000 0.225 129 D C -0.622 175.535 176.300 -0.239 0.000 1.158 129 D CA 1.082 55.000 54.000 -0.137 0.000 0.805 129 D CB -1.598 39.102 40.800 -0.166 0.000 1.098 129 D HN 0.199 nan 8.370 nan 0.000 0.426 130 F N 0.897 120.861 119.950 0.023 0.000 2.412 130 F HA 0.205 4.730 4.527 -0.004 0.000 0.348 130 F C 1.588 177.386 175.800 -0.004 0.000 1.102 130 F CA -0.250 57.744 58.000 -0.010 0.000 1.196 130 F CB 0.710 39.690 39.000 -0.034 0.000 1.144 130 F HN -0.395 nan 8.300 nan 0.000 0.541 131 K N 2.015 122.500 120.400 0.141 0.000 2.368 131 K HA 0.214 4.531 4.320 -0.004 0.000 0.282 131 K C 1.132 177.786 176.600 0.089 0.000 1.035 131 K CA 0.370 56.708 56.287 0.086 0.000 0.973 131 K CB 0.746 33.276 32.500 0.051 0.000 0.957 131 K HN 0.810 nan 8.250 nan 0.000 0.474 132 E N 3.095 123.342 120.200 0.077 0.000 2.267 132 E HA -0.198 4.150 4.350 -0.004 0.000 0.197 132 E C 0.833 177.455 176.600 0.037 0.000 0.998 132 E CA 1.943 58.386 56.400 0.071 0.000 0.830 132 E CB -0.615 29.126 29.700 0.068 0.000 0.751 132 E HN 0.843 nan 8.360 nan 0.000 0.491 133 D N -2.148 118.269 120.400 0.029 0.000 2.540 133 D HA 0.218 4.856 4.640 -0.004 0.000 0.229 133 D C 0.924 177.229 176.300 0.009 0.000 1.250 133 D CA 0.382 54.392 54.000 0.016 0.000 0.817 133 D CB -0.028 40.785 40.800 0.020 0.000 1.060 133 D HN 0.305 nan 8.370 nan 0.000 0.508 134 G N 0.778 109.584 108.800 0.010 0.000 2.563 134 G HA2 0.029 3.987 3.960 -0.004 0.000 0.283 134 G HA3 0.029 3.987 3.960 -0.004 0.000 0.283 134 G C 0.943 175.824 174.900 -0.032 0.000 1.309 134 G CA -0.429 44.675 45.100 0.008 0.000 1.022 134 G HN -0.085 nan 8.290 nan 0.000 0.501 135 N N -0.767 117.914 118.700 -0.032 0.000 2.272 135 N HA -0.117 4.621 4.740 -0.004 0.000 0.185 135 N C 1.923 177.324 175.510 -0.182 0.000 1.014 135 N CA 0.819 53.828 53.050 -0.068 0.000 0.870 135 N CB -0.121 38.350 38.487 -0.027 0.000 0.975 135 N HN 0.385 nan 8.380 nan 0.000 0.433 136 I N 0.546 120.961 120.570 -0.258 0.000 2.315 136 I HA -0.072 4.096 4.170 -0.004 0.000 0.233 136 I C 2.190 177.970 176.117 -0.562 0.000 1.067 136 I CA 0.522 61.528 61.300 -0.491 0.000 1.376 136 I CB -0.500 37.060 38.000 -0.733 0.000 1.143 136 I HN -0.048 nan 8.210 nan 0.000 0.421 137 L N 0.376 121.349 121.223 -0.417 0.000 2.191 137 L HA -0.104 4.234 4.340 -0.004 0.000 0.212 137 L C 2.189 178.912 176.870 -0.244 0.000 1.103 137 L CA 1.243 55.865 54.840 -0.363 0.000 0.769 137 L CB -0.943 41.029 42.059 -0.144 0.000 0.908 137 L HN 0.450 nan 8.230 nan 0.000 0.438 138 G N -2.821 105.880 108.800 -0.166 0.000 2.920 138 G HA2 -0.100 3.858 3.960 -0.004 0.000 0.208 138 G HA3 -0.100 3.858 3.960 -0.004 0.000 0.208 138 G C 0.371 175.281 174.900 0.016 0.000 1.159 138 G CA -0.241 44.832 45.100 -0.045 0.000 0.784 138 G HN 0.550 nan 8.290 nan 0.000 0.535 139 H N -0.244 118.753 119.070 -0.121 0.000 2.677 139 H HA -0.108 4.446 4.556 -0.004 0.000 0.321 139 H C 0.662 175.958 175.328 -0.053 0.000 1.171 139 H CA 1.270 57.257 56.048 -0.101 0.000 1.139 139 H CB -1.074 28.630 29.762 -0.097 0.000 1.515 139 H HN 0.484 nan 8.280 nan 0.000 0.423 140 K N 0.530 120.936 120.400 0.010 0.000 2.373 140 K HA 0.263 4.580 4.320 -0.004 0.000 0.202 140 K C 0.870 177.490 176.600 0.034 0.000 1.025 140 K CA -0.061 56.243 56.287 0.028 0.000 1.115 140 K CB 1.172 33.679 32.500 0.011 0.000 0.858 140 K HN 0.184 nan 8.250 nan 0.000 0.525 141 L N 1.949 123.188 121.223 0.027 0.000 2.334 141 L HA 0.215 4.553 4.340 -0.004 0.000 0.277 141 L C 0.546 177.481 176.870 0.109 0.000 1.075 141 L CA -0.457 54.413 54.840 0.051 0.000 0.804 141 L CB 0.951 43.006 42.059 -0.006 0.000 1.174 141 L HN 0.091 nan 8.230 nan 0.000 0.438 142 E N 0.780 121.055 120.200 0.124 0.000 2.392 142 E HA -0.024 4.324 4.350 -0.004 0.000 0.256 142 E C -1.043 175.704 176.600 0.244 0.000 1.145 142 E CA -0.219 56.278 56.400 0.161 0.000 0.929 142 E CB 0.679 30.456 29.700 0.129 0.000 0.998 142 E HN 0.337 nan 8.360 nan 0.000 0.442 143 Y N 3.518 123.884 120.300 0.110 0.000 2.736 143 Y HA 0.116 4.664 4.550 -0.003 0.000 0.339 143 Y C -0.881 175.103 175.900 0.140 0.000 1.301 143 Y CA -0.290 57.890 58.100 0.134 0.000 1.676 143 Y CB -0.877 37.643 38.460 0.099 0.000 1.725 143 Y HN 0.469 nan 8.280 nan 0.000 0.466 144 N N 0.404 119.145 118.700 0.068 0.000 3.106 144 N HA 0.427 5.165 4.740 -0.004 0.000 0.253 144 N C -2.311 173.295 175.510 0.161 0.000 1.506 144 N CA -1.010 52.078 53.050 0.064 0.000 0.876 144 N CB 1.438 39.980 38.487 0.091 0.000 1.452 144 N HN 0.075 nan 8.380 nan 0.000 0.542 145 Y N -0.838 119.479 120.300 0.028 0.000 2.521 145 Y HA 0.470 5.018 4.550 -0.003 0.000 0.332 145 Y C -1.338 174.607 175.900 0.075 0.000 1.121 145 Y CA -0.755 57.393 58.100 0.079 0.000 1.037 145 Y CB 1.798 40.295 38.460 0.061 0.000 1.330 145 Y HN 0.588 nan 8.280 nan 0.000 0.452 146 N N 1.041 119.731 118.700 -0.017 0.000 2.476 146 N HA 0.385 5.123 4.740 -0.004 0.000 0.276 146 N C -0.919 174.587 175.510 -0.006 0.000 1.204 146 N CA -0.382 52.637 53.050 -0.051 0.000 0.974 146 N CB 1.445 39.788 38.487 -0.240 0.000 1.204 146 N HN 0.569 nan 8.380 nan 0.000 0.543 147 S N -0.345 115.260 115.700 -0.158 0.000 2.562 147 S HA 0.508 4.975 4.470 -0.004 0.000 0.275 147 S C -0.661 173.708 174.600 -0.386 0.000 1.281 147 S CA -0.434 57.711 58.200 -0.092 0.000 1.045 147 S CB 0.564 63.732 63.200 -0.052 0.000 0.962 147 S HN 0.543 nan 8.310 nan 0.000 0.503 148 H N 0.456 119.535 119.070 0.015 0.000 2.946 148 H HA 0.520 5.074 4.556 -0.004 0.000 0.365 148 H C -0.855 174.436 175.328 -0.062 0.000 1.197 148 H CA -0.783 55.252 56.048 -0.022 0.000 1.131 148 H CB 1.383 31.129 29.762 -0.027 0.000 1.849 148 H HN 0.753 nan 8.280 nan 0.000 0.555 149 N N -0.002 118.728 118.700 0.050 0.000 2.361 149 N HA 0.526 5.264 4.740 -0.004 0.000 0.302 149 N C -1.425 174.022 175.510 -0.106 0.000 1.074 149 N CA -0.684 52.309 53.050 -0.094 0.000 0.850 149 N CB 2.307 40.606 38.487 -0.312 0.000 1.228 149 N HN 0.071 nan 8.380 nan 0.000 0.491 150 V N 3.010 122.798 119.914 -0.211 0.000 2.378 150 V HA 0.280 4.398 4.120 -0.004 0.000 0.288 150 V C -1.063 174.970 176.094 -0.102 0.000 1.016 150 V CA -0.600 61.581 62.300 -0.198 0.000 0.840 150 V CB 0.178 31.742 31.823 -0.430 0.000 0.994 150 V HN 0.603 nan 8.190 nan 0.000 0.431 151 Y N 5.189 125.552 120.300 0.106 0.000 2.313 151 Y HA 0.609 5.157 4.550 -0.004 0.000 0.332 151 Y C 0.323 176.237 175.900 0.024 0.000 1.071 151 Y CA -0.396 57.745 58.100 0.069 0.000 1.169 151 Y CB 1.271 39.763 38.460 0.054 0.000 1.192 151 Y HN 0.443 nan 8.280 nan 0.000 0.487 152 I N 4.761 125.334 120.570 0.005 0.000 2.433 152 I HA 0.484 4.651 4.170 -0.004 0.000 0.292 152 I C -0.636 175.436 176.117 -0.074 0.000 1.001 152 I CA -0.584 60.657 61.300 -0.099 0.000 1.119 152 I CB 1.600 39.412 38.000 -0.314 0.000 1.289 152 I HN 0.548 nan 8.210 nan 0.000 0.438 153 M N 4.162 123.747 119.600 -0.024 0.000 2.593 153 M HA 0.669 5.147 4.480 -0.004 0.000 0.290 153 M C -0.469 175.815 176.300 -0.027 0.000 1.244 153 M CA -0.380 54.925 55.300 0.009 0.000 0.857 153 M CB 2.384 35.003 32.600 0.033 0.000 1.738 153 M HN 0.614 nan 8.290 nan 0.000 0.461 154 A N 0.621 123.442 122.820 0.002 0.000 2.302 154 A HA 0.581 4.899 4.320 -0.004 0.000 0.285 154 A C -0.976 176.591 177.584 -0.029 0.000 1.105 154 A CA -0.184 51.835 52.037 -0.030 0.000 0.816 154 A CB 0.320 19.334 19.000 0.023 0.000 1.067 154 A HN 0.764 nan 8.150 nan 0.000 0.489 155 D N 0.681 121.050 120.400 -0.051 0.000 2.389 155 D HA 0.457 5.095 4.640 -0.004 0.000 0.256 155 D C 0.928 177.220 176.300 -0.014 0.000 1.239 155 D CA 0.146 54.130 54.000 -0.026 0.000 0.925 155 D CB 0.916 41.695 40.800 -0.035 0.000 1.145 155 D HN 0.503 nan 8.370 nan 0.000 0.542 156 K N 1.987 122.390 120.400 0.005 0.000 2.147 156 K HA -0.150 4.167 4.320 -0.004 0.000 0.205 156 K C 2.065 178.676 176.600 0.019 0.000 1.049 156 K CA 2.423 58.720 56.287 0.017 0.000 0.936 156 K CB -1.394 31.119 32.500 0.023 0.000 0.722 156 K HN 0.567 nan 8.250 nan 0.000 0.446 157 Q N -0.142 119.668 119.800 0.015 0.000 1.998 157 Q HA -0.161 4.177 4.340 -0.004 0.000 0.209 157 Q C 2.548 178.561 176.000 0.022 0.000 1.002 157 Q CA 3.199 59.012 55.803 0.017 0.000 0.858 157 Q CB -1.499 nan 28.738 nan 0.000 0.932 157 Q HN 0.928 nan 8.270 nan 0.000 0.416 158 K N 0.630 121.041 120.400 0.018 0.000 2.522 158 K HA 0.220 4.538 4.320 -0.004 0.000 0.194 158 K C 0.896 177.520 176.600 0.039 0.000 1.026 158 K CA 0.672 56.975 56.287 0.027 0.000 1.119 158 K CB -0.956 nan 32.500 nan 0.000 0.856 158 K HN 0.782 nan 8.250 nan 0.000 0.513 159 N N -1.337 117.388 118.700 0.041 0.000 2.708 159 N HA -0.149 4.589 4.740 -0.004 0.000 0.249 159 N C 0.352 175.921 175.510 0.098 0.000 1.097 159 N CA 1.131 54.224 53.050 0.071 0.000 0.710 159 N CB -1.225 37.314 38.487 0.088 0.000 1.032 159 N HN 0.826 nan 8.380 nan 0.000 0.551 160 G N -1.166 107.626 108.800 -0.013 0.000 3.166 160 G HA2 0.767 4.725 3.960 -0.004 0.000 0.267 160 G HA3 0.767 4.725 3.960 -0.004 0.000 0.267 160 G C -0.534 174.142 174.900 -0.374 0.000 1.256 160 G CA -0.333 44.633 45.100 -0.223 0.000 0.859 160 G HN 0.429 nan 8.290 nan 0.000 0.590 161 I N -2.692 117.525 120.570 -0.588 0.000 2.892 161 I HA 0.781 4.949 4.170 -0.004 0.000 0.306 161 I C -1.081 174.895 176.117 -0.235 0.000 1.078 161 I CA -1.160 59.885 61.300 -0.425 0.000 1.032 161 I CB 2.578 40.202 38.000 -0.626 0.000 1.229 161 I HN 0.202 nan 8.210 nan 0.000 0.435 162 K N 2.953 123.285 120.400 -0.115 0.000 2.259 162 K HA 0.800 5.118 4.320 -0.004 0.000 0.252 162 K C -1.474 175.136 176.600 0.016 0.000 0.936 162 K CA -0.838 55.434 56.287 -0.025 0.000 0.810 162 K CB 2.847 35.353 32.500 0.011 0.000 1.143 162 K HN 0.491 nan 8.250 nan 0.000 0.427 163 V N 2.058 122.017 119.914 0.075 0.000 2.841 163 V HA 0.443 4.561 4.120 -0.004 0.000 0.310 163 V C -0.871 175.313 176.094 0.150 0.000 1.090 163 V CA -1.011 61.385 62.300 0.159 0.000 0.930 163 V CB 1.992 33.961 31.823 0.243 0.000 1.014 163 V HN 0.828 nan 8.190 nan 0.000 0.425 164 N N 3.373 122.191 118.700 0.196 0.000 2.324 164 N HA 0.699 5.436 4.740 -0.004 0.000 0.285 164 N C -1.593 174.025 175.510 0.181 0.000 1.076 164 N CA -0.222 52.805 53.050 -0.038 0.000 0.864 164 N CB 2.835 41.264 38.487 -0.097 0.000 1.632 164 N HN 0.619 nan 8.380 nan 0.000 0.478 165 F N -0.237 119.655 119.950 -0.097 0.000 2.770 165 F HA 0.536 5.060 4.527 -0.005 0.000 0.313 165 F C -1.334 174.398 175.800 -0.114 0.000 1.154 165 F CA -0.994 56.977 58.000 -0.048 0.000 0.923 165 F CB 1.177 40.160 39.000 -0.028 0.000 1.301 165 F HN 0.176 nan 8.300 nan 0.000 0.449 166 K N 2.242 122.670 120.400 0.047 0.000 2.413 166 K HA 0.535 4.853 4.320 -0.004 0.000 0.257 166 K C -1.370 175.206 176.600 -0.039 0.000 0.946 166 K CA -0.735 55.517 56.287 -0.059 0.000 0.823 166 K CB 1.584 34.067 32.500 -0.028 0.000 1.109 166 K HN 0.584 nan 8.250 nan 0.000 0.427 167 I N 4.064 124.514 120.570 -0.199 0.000 2.395 167 I HA 0.206 4.374 4.170 -0.004 0.000 0.289 167 I C 0.404 176.361 176.117 -0.266 0.000 1.023 167 I CA -0.340 60.702 61.300 -0.430 0.000 1.350 167 I CB 1.045 38.682 38.000 -0.606 0.000 1.409 167 I HN 0.447 nan 8.210 nan 0.000 0.507 168 R N 5.704 126.187 120.500 -0.028 0.000 2.204 168 R HA 0.305 4.643 4.340 -0.004 0.000 0.341 168 R C -0.592 175.610 176.300 -0.163 0.000 1.035 168 R CA -0.562 55.513 56.100 -0.042 0.000 0.887 168 R CB 0.632 30.955 30.300 0.038 0.000 1.114 168 R HN 0.450 nan 8.270 nan 0.000 0.473 169 H N 2.218 121.285 119.070 -0.005 0.000 2.552 169 H HA 0.150 4.703 4.556 -0.004 0.000 0.311 169 H C -0.192 175.141 175.328 0.008 0.000 1.071 169 H CA -0.608 55.424 56.048 -0.026 0.000 1.307 169 H CB 1.017 30.815 29.762 0.059 0.000 1.416 169 H HN 0.509 nan 8.280 nan 0.000 0.464 170 N N 3.164 121.931 118.700 0.111 0.000 2.497 170 N HA 0.134 4.872 4.740 -0.004 0.000 0.268 170 N C -0.044 175.525 175.510 0.097 0.000 1.171 170 N CA -0.160 52.940 53.050 0.084 0.000 0.948 170 N CB 1.097 39.621 38.487 0.062 0.000 1.069 170 N HN 0.382 nan 8.380 nan 0.000 0.460 171 I N 0.797 121.414 120.570 0.079 0.000 2.566 171 I HA 0.028 4.196 4.170 -0.004 0.000 0.303 171 I C 1.606 177.757 176.117 0.058 0.000 0.983 171 I CA -0.457 60.883 61.300 0.068 0.000 1.235 171 I CB 1.533 39.568 38.000 0.059 0.000 1.386 171 I HN 0.443 nan 8.210 nan 0.000 0.494 172 E N 1.199 121.431 120.200 0.054 0.000 2.267 172 E HA -0.222 4.125 4.350 -0.004 0.000 0.197 172 E C 1.198 177.821 176.600 0.039 0.000 0.998 172 E CA 1.404 57.833 56.400 0.049 0.000 0.830 172 E CB -0.607 29.121 29.700 0.046 0.000 0.751 172 E HN 0.866 nan 8.360 nan 0.000 0.491 173 D N -1.590 118.832 120.400 0.036 0.000 2.323 173 D HA 0.107 4.745 4.640 -0.004 0.000 0.209 173 D C 1.509 177.826 176.300 0.029 0.000 0.973 173 D CA 0.995 55.013 54.000 0.030 0.000 0.874 173 D CB 0.107 40.923 40.800 0.027 0.000 0.930 173 D HN 0.396 nan 8.370 nan 0.000 0.521 174 G N -1.102 107.718 108.800 0.032 0.000 2.211 174 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.201 174 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.201 174 G C 0.428 175.345 174.900 0.028 0.000 0.997 174 G CA 0.172 45.289 45.100 0.029 0.000 0.652 174 G HN 0.480 nan 8.290 nan 0.000 0.500 175 S N -1.262 114.458 115.700 0.032 0.000 2.694 175 S HA 0.768 5.236 4.470 -0.004 0.000 0.278 175 S C 0.127 174.753 174.600 0.043 0.000 1.152 175 S CA -0.020 58.200 58.200 0.033 0.000 1.010 175 S CB 1.676 64.895 63.200 0.033 0.000 1.104 175 S HN 0.757 nan 8.310 nan 0.000 0.547 176 V N 2.122 122.063 119.914 0.046 0.000 2.588 176 V HA 0.423 4.541 4.120 -0.004 0.000 0.304 176 V C -0.645 175.497 176.094 0.081 0.000 1.042 176 V CA -0.686 61.650 62.300 0.061 0.000 0.877 176 V CB 1.697 33.544 31.823 0.040 0.000 0.996 176 V HN 0.795 nan 8.190 nan 0.000 0.425 177 Q N 4.386 124.262 119.800 0.127 0.000 2.360 177 Q HA 0.550 4.888 4.340 -0.004 0.000 0.254 177 Q C -1.133 174.978 176.000 0.186 0.000 0.975 177 Q CA 0.027 55.934 55.803 0.172 0.000 0.912 177 Q CB 1.015 29.888 28.738 0.224 0.000 1.212 177 Q HN 0.690 nan 8.270 nan 0.000 0.452 178 L N 2.506 123.804 121.223 0.125 0.000 2.418 178 L HA 0.760 5.098 4.340 -0.004 0.000 0.265 178 L C -0.214 176.688 176.870 0.053 0.000 1.143 178 L CA -0.839 54.040 54.840 0.064 0.000 0.809 178 L CB 1.239 43.317 42.059 0.031 0.000 1.124 178 L HN 0.793 nan 8.230 nan 0.000 0.456 179 A N 1.375 124.159 122.820 -0.059 0.000 2.499 179 A HA 0.374 4.692 4.320 -0.004 0.000 0.280 179 A C -1.268 176.240 177.584 -0.128 0.000 1.135 179 A CA -0.561 51.317 52.037 -0.265 0.000 0.744 179 A CB 0.919 19.692 19.000 -0.379 0.000 1.213 179 A HN 0.608 nan 8.150 nan 0.000 0.434 180 D N 1.423 121.754 120.400 -0.115 0.000 2.295 180 D HA 0.422 5.060 4.640 -0.004 0.000 0.248 180 D C -0.649 175.552 176.300 -0.164 0.000 1.154 180 D CA 0.509 54.468 54.000 -0.070 0.000 0.857 180 D CB 0.360 41.216 40.800 0.092 0.000 1.117 180 D HN 0.534 nan 8.370 nan 0.000 0.468 181 H N 2.717 121.407 119.070 -0.634 0.000 2.476 181 H HA 0.319 4.872 4.556 -0.004 0.000 0.328 181 H C -0.805 174.030 175.328 -0.823 0.000 1.073 181 H CA -0.280 55.327 56.048 -0.734 0.000 1.229 181 H CB 0.540 29.407 29.762 -1.490 0.000 1.432 181 H HN 0.318 nan 8.280 nan 0.000 0.477 182 Y N 1.907 122.126 120.300 -0.135 0.000 2.328 182 Y HA 0.290 4.837 4.550 -0.004 0.000 0.333 182 Y C 0.093 175.983 175.900 -0.017 0.000 0.958 182 Y CA -0.563 57.516 58.100 -0.035 0.000 1.167 182 Y CB 1.445 39.931 38.460 0.044 0.000 1.151 182 Y HN 0.540 nan 8.280 nan 0.000 0.470 183 Q N 3.883 123.740 119.800 0.096 0.000 2.372 183 Q HA 0.578 4.916 4.340 -0.004 0.000 0.273 183 Q C -1.763 174.301 176.000 0.105 0.000 1.078 183 Q CA -0.994 54.884 55.803 0.125 0.000 0.806 183 Q CB 2.210 31.066 28.738 0.196 0.000 1.332 183 Q HN 0.792 nan 8.270 nan 0.000 0.435 184 Q N 1.771 121.625 119.800 0.091 0.000 2.331 184 Q HA 0.615 4.953 4.340 -0.004 0.000 0.272 184 Q C -1.531 174.491 176.000 0.036 0.000 1.062 184 Q CA -1.003 54.823 55.803 0.038 0.000 0.806 184 Q CB 1.829 30.590 28.738 0.038 0.000 1.312 184 Q HN 0.465 nan 8.270 nan 0.000 0.431 185 N N 0.596 119.253 118.700 -0.072 0.000 2.284 185 N HA 0.621 5.359 4.740 -0.004 0.000 0.300 185 N C -1.544 173.927 175.510 -0.065 0.000 1.047 185 N CA -0.484 52.529 53.050 -0.060 0.000 0.821 185 N CB 2.422 40.761 38.487 -0.246 0.000 1.337 185 N HN 0.598 nan 8.380 nan 0.000 0.482 186 T N 1.268 115.923 114.554 0.168 0.000 2.886 186 T HA 0.535 4.882 4.350 -0.004 0.000 0.292 186 T C -2.814 172.106 174.700 0.366 0.000 1.012 186 T CA -1.391 60.846 62.100 0.228 0.000 0.982 186 T CB 2.050 71.007 68.868 0.149 0.000 1.018 186 T HN 0.213 nan 8.240 nan 0.000 0.451 187 P HA 0.346 nan 4.420 nan 0.000 0.271 187 P C 0.422 177.837 177.300 0.192 0.000 1.218 187 P CA -0.332 62.938 63.100 0.282 0.000 0.780 187 P CB 0.770 32.573 31.700 0.171 0.000 0.901 188 I N 0.720 121.389 120.570 0.165 0.000 2.480 188 I HA 0.019 4.187 4.170 -0.004 0.000 0.251 188 I C 1.621 177.787 176.117 0.083 0.000 1.124 188 I CA 0.810 62.180 61.300 0.116 0.000 1.444 188 I CB -0.512 37.547 38.000 0.099 0.000 1.098 188 I HN 0.450 nan 8.210 nan 0.000 0.428 189 G N -0.100 108.744 108.800 0.073 0.000 2.653 189 G HA2 -0.010 3.947 3.960 -0.004 0.000 0.265 189 G HA3 -0.010 3.947 3.960 -0.004 0.000 0.265 189 G C 0.075 175.001 174.900 0.044 0.000 1.237 189 G CA -0.147 44.982 45.100 0.048 0.000 0.946 189 G HN 0.125 nan 8.290 nan 0.000 0.522 190 D N -0.645 119.773 120.400 0.030 0.000 2.423 190 D HA 0.112 4.750 4.640 -0.004 0.000 0.208 190 D C 1.687 177.998 176.300 0.018 0.000 1.068 190 D CA 0.290 54.306 54.000 0.027 0.000 0.860 190 D CB 0.354 41.167 40.800 0.022 0.000 0.992 190 D HN 0.440 nan 8.370 nan 0.000 0.504 191 G N 2.247 111.052 108.800 0.009 0.000 2.699 191 G HA2 0.270 4.227 3.960 -0.004 0.000 0.246 191 G HA3 0.270 4.227 3.960 -0.004 0.000 0.246 191 G C -2.109 172.788 174.900 -0.006 0.000 1.219 191 G CA -0.582 44.517 45.100 -0.002 0.000 0.866 191 G HN -0.030 nan 8.290 nan 0.000 0.572 192 P HA 0.347 nan 4.420 nan 0.000 0.275 192 P C -0.217 177.059 177.300 -0.040 0.000 1.228 192 P CA -0.229 62.862 63.100 -0.015 0.000 0.786 192 P CB 1.422 33.111 31.700 -0.018 0.000 0.927 193 V N 0.216 120.108 119.914 -0.038 0.000 3.074 193 V HA 0.499 4.617 4.120 -0.004 0.000 0.314 193 V C -0.641 175.418 176.094 -0.059 0.000 1.117 193 V CA -1.295 60.942 62.300 -0.106 0.000 1.014 193 V CB 1.735 33.455 31.823 -0.171 0.000 1.057 193 V HN 0.136 nan 8.190 nan 0.000 0.438 194 L N 3.172 124.331 121.223 -0.107 0.000 2.313 194 L HA 0.482 4.820 4.340 -0.004 0.000 0.282 194 L C -0.060 176.865 176.870 0.092 0.000 1.092 194 L CA -0.027 54.785 54.840 -0.046 0.000 0.831 194 L CB 0.280 42.264 42.059 -0.124 0.000 1.159 194 L HN 0.589 nan 8.230 nan 0.000 0.442 195 L N 6.949 128.223 121.223 0.085 0.000 2.265 195 L HA 0.468 4.806 4.340 -0.004 0.000 0.289 195 L C -1.792 175.147 176.870 0.116 0.000 1.033 195 L CA -1.495 53.416 54.840 0.119 0.000 0.814 195 L CB 1.280 43.391 42.059 0.086 0.000 1.203 195 L HN 0.502 nan 8.230 nan 0.000 0.423 196 P HA 0.236 nan 4.420 nan 0.000 0.278 196 P C -1.148 176.355 177.300 0.338 0.000 1.266 196 P CA -0.605 62.690 63.100 0.324 0.000 0.807 196 P CB 1.275 33.219 31.700 0.406 0.000 1.094 197 D N 0.379 121.065 120.400 0.476 0.000 2.312 197 D HA 0.169 4.807 4.640 -0.004 0.000 0.248 197 D C 0.240 176.693 176.300 0.255 0.000 1.086 197 D CA -0.058 54.106 54.000 0.273 0.000 0.948 197 D CB 0.225 41.188 40.800 0.270 0.000 1.162 197 D HN 0.249 nan 8.370 nan 0.000 0.446 198 N N 1.694 120.512 118.700 0.196 0.000 2.407 198 N HA 0.055 4.792 4.740 -0.004 0.000 0.250 198 N C 0.225 175.885 175.510 0.250 0.000 1.236 198 N CA 0.567 53.727 53.050 0.184 0.000 0.879 198 N CB 0.275 38.858 38.487 0.159 0.000 1.088 198 N HN 0.513 nan 8.380 nan 0.000 0.450 199 H N -1.228 117.907 119.070 0.108 0.000 2.863 199 H HA 0.327 4.880 4.556 -0.005 0.000 0.274 199 H C -1.389 173.989 175.328 0.084 0.000 1.457 199 H CA -0.846 55.231 56.048 0.050 0.000 1.151 199 H CB 0.579 30.279 29.762 -0.104 0.000 1.844 199 H HN 0.542 nan 8.280 nan 0.000 0.562 200 Y N -0.294 119.946 120.300 -0.099 0.000 2.644 200 Y HA 0.739 5.287 4.550 -0.003 0.000 0.338 200 Y C -1.701 174.094 175.900 -0.176 0.000 1.119 200 Y CA -1.428 56.474 58.100 -0.330 0.000 1.060 200 Y CB 1.537 39.577 38.460 -0.700 0.000 1.294 200 Y HN 0.534 nan 8.280 nan 0.000 0.472 201 L N 2.658 123.850 121.223 -0.053 0.000 2.346 201 L HA 0.672 5.010 4.340 -0.004 0.000 0.274 201 L C -0.465 176.413 176.870 0.013 0.000 1.007 201 L CA -1.079 53.703 54.840 -0.097 0.000 0.818 201 L CB 2.247 44.245 42.059 -0.102 0.000 1.284 201 L HN 0.858 nan 8.230 nan 0.000 0.424 202 S N 0.373 116.080 115.700 0.011 0.000 2.449 202 S HA 0.602 5.070 4.470 -0.004 0.000 0.310 202 S C -0.452 174.163 174.600 0.025 0.000 1.096 202 S CA -0.577 57.656 58.200 0.055 0.000 1.095 202 S CB 1.721 64.988 63.200 0.111 0.000 1.007 202 S HN 0.657 nan 8.310 nan 0.000 0.474 203 T N 2.381 116.955 114.554 0.033 0.000 2.861 203 T HA 0.596 4.944 4.350 -0.004 0.000 0.287 203 T C -1.449 173.314 174.700 0.105 0.000 1.003 203 T CA -0.481 61.653 62.100 0.056 0.000 0.977 203 T CB 1.449 70.316 68.868 -0.001 0.000 0.996 203 T HN 0.676 nan 8.240 nan 0.000 0.448 204 Q N 2.144 122.021 119.800 0.128 0.000 2.353 204 Q HA 0.732 5.070 4.340 -0.004 0.000 0.268 204 Q C -1.166 174.906 176.000 0.119 0.000 1.045 204 Q CA -0.616 55.274 55.803 0.145 0.000 0.811 204 Q CB 2.445 31.284 28.738 0.168 0.000 1.305 204 Q HN 0.575 nan 8.270 nan 0.000 0.447 205 V N 1.088 121.068 119.914 0.110 0.000 2.656 205 V HA 0.916 5.034 4.120 -0.004 0.000 0.307 205 V C -1.011 175.107 176.094 0.040 0.000 1.051 205 V CA -0.876 61.430 62.300 0.009 0.000 0.893 205 V CB 1.946 33.653 31.823 -0.194 0.000 0.999 205 V HN 0.811 nan 8.190 nan 0.000 0.426 206 A N 5.760 128.575 122.820 -0.008 0.000 2.318 206 A HA 0.889 5.207 4.320 -0.004 0.000 0.317 206 A C -1.008 176.549 177.584 -0.045 0.000 1.159 206 A CA -0.489 51.550 52.037 0.002 0.000 0.799 206 A CB 0.837 19.843 19.000 0.011 0.000 1.194 206 A HN 0.769 nan 8.150 nan 0.000 0.479 207 L N 2.401 123.575 121.223 -0.081 0.000 2.325 207 L HA 0.762 5.100 4.340 -0.004 0.000 0.278 207 L C 0.509 177.374 176.870 -0.007 0.000 1.023 207 L CA -0.356 54.376 54.840 -0.180 0.000 0.811 207 L CB 1.964 43.672 42.059 -0.585 0.000 1.249 207 L HN 0.973 nan 8.230 nan 0.000 0.431 208 S N 1.395 117.173 115.700 0.130 0.000 2.757 208 S HA 0.668 5.136 4.470 -0.004 0.000 0.285 208 S C -1.447 173.251 174.600 0.165 0.000 1.196 208 S CA -1.112 57.220 58.200 0.220 0.000 0.856 208 S CB 2.432 65.691 63.200 0.097 0.000 1.212 208 S HN 0.372 nan 8.310 nan 0.000 0.516 209 K N 0.765 121.216 120.400 0.085 0.000 2.385 209 K HA 0.513 4.831 4.320 -0.004 0.000 0.248 209 K C -1.779 174.931 176.600 0.183 0.000 0.955 209 K CA -0.517 55.812 56.287 0.070 0.000 0.816 209 K CB 1.779 34.256 32.500 -0.039 0.000 1.250 209 K HN 0.786 nan 8.250 nan 0.000 0.434 210 D N 3.266 123.900 120.400 0.389 0.000 2.347 210 D HA 0.145 4.783 4.640 -0.004 0.000 0.235 210 D C -1.399 174.914 176.300 0.021 0.000 1.149 210 D CA -2.100 51.946 54.000 0.076 0.000 0.850 210 D CB 1.237 41.968 40.800 -0.115 0.000 1.061 210 D HN 0.087 nan 8.370 nan 0.000 0.487 211 P HA -0.117 nan 4.420 nan 0.000 0.223 211 P C 0.352 177.632 177.300 -0.034 0.000 1.144 211 P CA 0.743 63.841 63.100 -0.004 0.000 0.783 211 P CB 0.447 32.144 31.700 -0.005 0.000 0.771 212 N N -0.372 118.288 118.700 -0.066 0.000 2.353 212 N HA -0.002 4.736 4.740 -0.004 0.000 0.185 212 N C 0.497 175.938 175.510 -0.115 0.000 1.098 212 N CA 0.325 53.328 53.050 -0.078 0.000 0.872 212 N CB -0.002 38.440 38.487 -0.075 0.000 0.970 212 N HN 0.260 nan 8.380 nan 0.000 0.467 213 E N 1.384 121.468 120.200 -0.193 0.000 2.229 213 E HA 0.157 4.505 4.350 -0.004 0.000 0.283 213 E C 0.457 176.959 176.600 -0.164 0.000 1.030 213 E CA -0.056 56.175 56.400 -0.282 0.000 0.836 213 E CB 0.914 30.175 29.700 -0.732 0.000 1.068 213 E HN -0.036 nan 8.360 nan 0.000 0.401 214 K N 3.129 123.472 120.400 -0.095 0.000 2.262 214 K HA 0.136 4.454 4.320 -0.004 0.000 0.200 214 K C 0.393 177.003 176.600 0.016 0.000 1.049 214 K CA 0.243 56.514 56.287 -0.026 0.000 0.979 214 K CB 0.246 32.736 32.500 -0.017 0.000 0.773 214 K HN 0.332 nan 8.250 nan 0.000 0.474 215 R N 1.603 122.107 120.500 0.007 0.000 2.679 215 R HA 0.031 4.369 4.340 -0.004 0.000 0.269 215 R C -0.147 176.291 176.300 0.230 0.000 1.076 215 R CA -0.434 55.721 56.100 0.092 0.000 1.160 215 R CB 0.323 30.671 30.300 0.080 0.000 1.054 215 R HN -0.035 nan 8.270 nan 0.000 0.507 216 D N 1.829 122.388 120.400 0.266 0.000 2.383 216 D HA 0.018 4.656 4.640 -0.004 0.000 0.252 216 D C -0.477 176.121 176.300 0.496 0.000 1.166 216 D CA 0.596 54.818 54.000 0.369 0.000 0.879 216 D CB 0.362 41.377 40.800 0.358 0.000 1.164 216 D HN 0.540 nan 8.370 nan 0.000 0.462 217 H N 1.469 120.554 119.070 0.026 0.000 2.918 217 H HA 0.537 5.091 4.556 -0.004 0.000 0.303 217 H C -1.609 173.099 175.328 -1.034 0.000 1.380 217 H CA -1.116 54.684 56.048 -0.414 0.000 1.134 217 H CB 0.904 30.550 29.762 -0.194 0.000 1.842 217 H HN 0.427 nan 8.280 nan 0.000 0.533 218 M N 1.859 120.837 119.600 -1.037 0.000 2.322 218 M HA 0.454 4.931 4.480 -0.004 0.000 0.286 218 M C -2.097 174.119 176.300 -0.139 0.000 1.111 218 M CA -0.732 54.162 55.300 -0.676 0.000 0.941 218 M CB 2.199 34.380 32.600 -0.697 0.000 1.671 218 M HN 0.387 nan 8.290 nan 0.000 0.470 219 V N 5.432 125.326 119.914 -0.033 0.000 2.427 219 V HA 0.613 4.730 4.120 -0.004 0.000 0.286 219 V C -0.788 175.319 176.094 0.022 0.000 1.034 219 V CA -0.647 61.657 62.300 0.007 0.000 0.893 219 V CB 1.682 33.515 31.823 0.016 0.000 0.982 219 V HN 0.827 nan 8.190 nan 0.000 0.452 220 L N 5.941 127.184 121.223 0.035 0.000 2.410 220 L HA 0.785 5.123 4.340 -0.004 0.000 0.270 220 L C -1.506 175.346 176.870 -0.031 0.000 0.983 220 L CA -0.342 54.515 54.840 0.029 0.000 0.822 220 L CB 1.892 44.041 42.059 0.150 0.000 1.285 220 L HN 0.486 nan 8.230 nan 0.000 0.409 221 L N 3.668 124.849 121.223 -0.071 0.000 2.362 221 L HA 0.712 5.050 4.340 -0.004 0.000 0.275 221 L C -0.302 176.477 176.870 -0.151 0.000 0.998 221 L CA -0.587 54.172 54.840 -0.135 0.000 0.820 221 L CB 1.308 43.286 42.059 -0.135 0.000 1.270 221 L HN 0.850 nan 8.230 nan 0.000 0.415 222 E N 0.601 120.671 120.200 -0.216 0.000 2.383 222 E HA 0.698 5.046 4.350 -0.004 0.000 0.275 222 E C -2.080 174.368 176.600 -0.254 0.000 0.918 222 E CA -0.557 55.750 56.400 -0.154 0.000 0.764 222 E CB 2.362 32.014 29.700 -0.080 0.000 1.252 222 E HN 0.482 nan 8.360 nan 0.000 0.449 223 F N 2.002 121.959 119.950 0.011 0.000 2.529 223 F HA 0.541 5.065 4.527 -0.004 0.000 0.320 223 F C -0.736 175.070 175.800 0.012 0.000 1.118 223 F CA -0.701 57.314 58.000 0.024 0.000 0.915 223 F CB 2.123 41.139 39.000 0.026 0.000 1.161 223 F HN 0.205 nan 8.300 nan 0.000 0.445 224 V N 3.307 123.351 119.914 0.216 0.000 2.623 224 V HA 0.751 4.869 4.120 -0.004 0.000 0.304 224 V C -1.232 174.887 176.094 0.042 0.000 1.054 224 V CA 0.031 62.386 62.300 0.092 0.000 0.882 224 V CB 1.950 33.789 31.823 0.026 0.000 1.002 224 V HN 0.810 nan 8.190 nan 0.000 0.424 225 T N 5.459 119.996 114.554 -0.029 0.000 2.893 225 T HA 0.812 5.160 4.350 -0.004 0.000 0.293 225 T C -0.193 174.355 174.700 -0.254 0.000 1.027 225 T CA 0.300 62.330 62.100 -0.117 0.000 0.988 225 T CB 1.459 70.274 68.868 -0.088 0.000 1.043 225 T HN 1.464 nan 8.240 nan 0.000 0.461 226 A N 2.506 125.051 122.820 -0.459 0.000 2.322 226 A HA 0.940 5.258 4.320 -0.004 0.000 0.269 226 A C 0.267 177.530 177.584 -0.534 0.000 1.094 226 A CA 0.025 51.675 52.037 -0.646 0.000 0.807 226 A CB 0.251 18.378 19.000 -1.454 0.000 1.047 226 A HN 1.495 nan 8.150 nan 0.000 0.487 227 A N -0.912 121.522 122.820 -0.643 0.000 2.564 227 A HA 0.752 5.070 4.320 -0.004 0.000 0.291 227 A C 0.484 177.653 177.584 -0.691 0.000 1.102 227 A CA 0.044 51.698 52.037 -0.638 0.000 0.660 227 A CB 0.123 18.690 19.000 -0.723 0.000 1.283 227 A HN 2.642 nan 8.150 nan 0.000 0.430 228 G N -1.273 107.320 108.800 -0.345 0.000 2.195 228 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.224 228 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.224 228 G C -0.089 174.811 174.900 0.000 0.000 0.990 228 G CA 0.219 45.278 45.100 -0.069 0.000 0.639 228 G HN 1.119 nan 8.290 nan 0.000 0.514 229 I N 1.737 122.262 120.570 -0.075 0.000 2.418 229 I HA 0.472 4.640 4.170 -0.004 0.000 0.287 229 I C 1.096 177.204 176.117 -0.015 0.000 1.008 229 I CA 0.048 61.273 61.300 -0.124 0.000 1.104 229 I CB 2.160 39.912 38.000 -0.413 0.000 1.264 229 I HN 0.192 nan 8.210 nan 0.000 0.438 230 T N 0.392 114.941 114.554 -0.009 0.000 3.058 230 T HA 0.159 4.507 4.350 -0.004 0.000 0.278 230 T C 0.437 175.151 174.700 0.024 0.000 0.974 230 T CA -0.186 61.916 62.100 0.003 0.000 0.893 230 T CB -0.225 68.645 68.868 0.002 0.000 1.138 230 T HN 0.618 nan 8.240 nan 0.000 0.529 231 H N 0.646 119.751 119.070 0.059 0.000 2.508 231 H HA 0.628 5.182 4.556 -0.005 0.000 0.344 231 H C 0.749 176.135 175.328 0.097 0.000 1.192 231 H CA -0.221 55.863 56.048 0.060 0.000 1.290 231 H CB 0.965 30.757 29.762 0.049 0.000 1.571 231 H HN 0.463 nan 8.280 nan 0.000 0.555 232 G N 0.000 108.925 108.800 0.208 0.000 5.446 232 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 232 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 232 G CA 0.000 45.196 45.100 0.159 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925