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 1x6o_1_A DATA FIRST_RESID 19 DATA SEQUENCE KTYPLAAGAL KKGGYVCING RPCKVIDLSV SKTXXXXHAK VSIVATDIFT DATA SEQUENCE GNRLEDQAPS THNVEVPFVK TYTYSVLDIQ ANEDPSLPAH LSLMDDEGES DATA SEQUENCE REDLDMPPDP ALATQIKEQF DSGKDVLVVV VSAMGTEQVL QTKNAAE 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.788 176.600 0.314 0.000 0.988 19 K CA 0.000 56.456 56.287 0.281 0.000 0.838 19 K CB 0.000 32.630 32.500 0.216 0.000 1.064 20 T N -1.295 113.371 114.554 0.187 0.000 2.864 20 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 20 T C -1.408 173.213 174.700 -0.131 0.000 1.166 20 T CA -0.773 61.246 62.100 -0.135 0.000 1.007 20 T CB 1.302 70.087 68.868 -0.138 0.000 1.219 20 T HN 0.624 nan 8.240 nan 0.000 0.506 21 Y N -1.410 118.634 120.300 -0.427 0.000 2.545 21 Y HA 0.853 5.403 4.550 -0.000 0.000 0.348 21 Y C -3.138 172.653 175.900 -0.182 0.000 1.002 21 Y CA -3.221 54.714 58.100 -0.275 0.000 1.039 21 Y CB 0.915 39.147 38.460 -0.381 0.000 1.271 21 Y HN 0.514 nan 8.280 nan 0.000 0.467 22 P HA 0.377 nan 4.420 nan 0.000 0.277 22 P C -1.421 175.866 177.300 -0.022 0.000 1.240 22 P CA -0.178 62.884 63.100 -0.063 0.000 0.798 22 P CB 2.337 34.016 31.700 -0.035 0.000 0.979 23 L N 1.430 122.601 121.223 -0.088 0.000 2.526 23 L HA 0.641 4.981 4.340 -0.000 0.000 0.263 23 L C -0.871 175.958 176.870 -0.069 0.000 0.943 23 L CA -0.914 53.899 54.840 -0.045 0.000 0.859 23 L CB 1.728 43.755 42.059 -0.053 0.000 1.313 23 L HN 0.495 nan 8.230 nan 0.000 0.406 24 A N 3.416 126.208 122.820 -0.046 0.000 2.540 24 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 24 A C 1.357 178.921 177.584 -0.034 0.000 1.061 24 A CA 0.533 52.538 52.037 -0.053 0.000 0.758 24 A CB 0.251 19.229 19.000 -0.037 0.000 0.991 24 A HN 1.422 nan 8.150 nan 0.000 0.502 25 A N 2.886 125.696 122.820 -0.017 0.000 1.972 25 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 25 A C 2.157 179.743 177.584 0.004 0.000 1.169 25 A CA 2.001 54.045 52.037 0.012 0.000 0.635 25 A CB -0.967 18.072 19.000 0.064 0.000 0.810 25 A HN 1.461 nan 8.150 nan 0.000 0.446 26 G N -1.033 107.766 108.800 -0.001 0.000 2.498 26 G HA2 0.105 4.065 3.960 -0.000 0.000 0.219 26 G HA3 0.105 4.065 3.960 -0.000 0.000 0.219 26 G C 1.315 176.217 174.900 0.003 0.000 1.119 26 G CA 1.058 46.160 45.100 0.004 0.000 0.766 26 G HN 0.794 nan 8.290 nan 0.000 0.552 27 A N -0.327 122.492 122.820 -0.002 0.000 2.195 27 A HA 0.505 4.824 4.320 -0.000 0.000 0.210 27 A C 1.064 178.648 177.584 -0.001 0.000 1.165 27 A CA -0.377 51.660 52.037 0.001 0.000 0.806 27 A CB 0.021 19.023 19.000 0.004 0.000 0.847 27 A HN 0.285 nan 8.150 nan 0.000 0.482 28 L N 1.192 122.411 121.223 -0.007 0.000 2.485 28 L HA 0.093 4.433 4.340 -0.000 0.000 0.275 28 L C 0.110 176.971 176.870 -0.014 0.000 1.207 28 L CA 0.398 55.230 54.840 -0.014 0.000 0.855 28 L CB 0.498 42.547 42.059 -0.017 0.000 1.114 28 L HN 0.207 nan 8.230 nan 0.000 0.485 29 K N 2.983 123.370 120.400 -0.022 0.000 2.385 29 K HA 0.311 4.631 4.320 -0.000 0.000 0.248 29 K C -0.787 175.788 176.600 -0.042 0.000 0.955 29 K CA -1.095 55.176 56.287 -0.026 0.000 0.816 29 K CB 2.188 34.674 32.500 -0.024 0.000 1.250 29 K HN 0.367 nan 8.250 nan 0.000 0.434 30 K N 0.076 120.452 120.400 -0.040 0.000 2.489 30 K HA 0.009 4.328 4.320 -0.000 0.000 0.278 30 K C 0.762 177.318 176.600 -0.072 0.000 1.000 30 K CA 1.625 57.881 56.287 -0.051 0.000 1.012 30 K CB -0.009 32.467 32.500 -0.040 0.000 0.903 30 K HN 0.795 nan 8.250 nan 0.000 0.485 31 G N 2.313 111.053 108.800 -0.101 0.000 2.217 31 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 31 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 31 G C 0.390 175.150 174.900 -0.234 0.000 0.990 31 G CA -0.080 44.930 45.100 -0.150 0.000 0.627 31 G HN 0.968 nan 8.290 nan 0.000 0.522 32 G N -0.540 108.153 108.800 -0.177 0.000 2.539 32 G HA2 0.526 4.486 3.960 -0.000 0.000 0.258 32 G HA3 0.526 4.486 3.960 -0.000 0.000 0.258 32 G C -0.150 174.616 174.900 -0.223 0.000 1.202 32 G CA -0.482 44.507 45.100 -0.185 0.000 0.851 32 G HN 0.253 nan 8.290 nan 0.000 0.556 33 Y N -0.735 119.534 120.300 -0.051 0.000 2.326 33 Y HA 0.491 5.040 4.550 -0.001 0.000 0.333 33 Y C 0.650 176.482 175.900 -0.113 0.000 1.240 33 Y CA -0.212 57.841 58.100 -0.079 0.000 1.365 33 Y CB 1.615 40.028 38.460 -0.078 0.000 1.289 33 Y HN 0.355 nan 8.280 nan 0.000 0.548 34 V N 1.520 121.478 119.914 0.074 0.000 3.147 34 V HA 0.453 4.572 4.120 -0.000 0.000 0.299 34 V C -1.479 174.604 176.094 -0.019 0.000 1.302 34 V CA -1.041 61.245 62.300 -0.022 0.000 1.015 34 V CB 1.787 33.595 31.823 -0.025 0.000 1.086 34 V HN 0.877 nan 8.190 nan 0.000 0.437 35 C N 5.575 124.846 119.300 -0.049 0.000 2.341 35 C HA 0.715 5.175 4.460 -0.000 0.000 0.338 35 C C -0.069 174.916 174.990 -0.008 0.000 1.257 35 C CA -0.461 58.542 59.018 -0.025 0.000 1.883 35 C CB 0.100 27.818 27.740 -0.036 0.000 2.334 35 C HN 0.649 nan 8.230 nan 0.000 0.524 36 I N 4.029 124.602 120.570 0.004 0.000 2.466 36 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 36 I C -0.248 175.877 176.117 0.013 0.000 1.026 36 I CA -0.251 61.054 61.300 0.008 0.000 1.078 36 I CB 1.442 39.445 38.000 0.006 0.000 1.249 36 I HN 0.675 nan 8.210 nan 0.000 0.429 37 N N 4.685 123.392 118.700 0.012 0.000 2.708 37 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 37 N C 0.895 176.417 175.510 0.020 0.000 1.097 37 N CA 1.430 54.488 53.050 0.014 0.000 0.710 37 N CB -1.003 37.492 38.487 0.013 0.000 1.032 37 N HN 1.188 nan 8.380 nan 0.000 0.551 38 G N -1.731 107.081 108.800 0.020 0.000 2.179 38 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.260 38 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.260 38 G C 0.012 174.935 174.900 0.038 0.000 0.977 38 G CA 0.497 45.612 45.100 0.025 0.000 0.641 38 G HN 0.403 nan 8.290 nan 0.000 0.533 39 R N 0.637 121.161 120.500 0.040 0.000 2.474 39 R HA 0.517 4.857 4.340 -0.000 0.000 0.295 39 R C -2.640 173.690 176.300 0.049 0.000 0.980 39 R CA -2.357 53.781 56.100 0.063 0.000 0.934 39 R CB 1.455 31.790 30.300 0.059 0.000 1.101 39 R HN 0.199 nan 8.270 nan 0.000 0.469 40 P HA 0.286 nan 4.420 nan 0.000 0.293 40 P C -0.611 176.685 177.300 -0.006 0.000 1.313 40 P CA -0.301 62.806 63.100 0.012 0.000 0.787 40 P CB 0.834 32.531 31.700 -0.004 0.000 0.910 41 C N 3.294 122.616 119.300 0.038 0.000 2.971 41 C HA 0.591 5.051 4.460 -0.000 0.000 0.310 41 C C 0.074 175.118 174.990 0.091 0.000 1.285 41 C CA -0.530 58.511 59.018 0.039 0.000 1.593 41 C CB 2.311 30.060 27.740 0.015 0.000 2.076 41 C HN 0.529 nan 8.230 nan 0.000 0.472 42 K N 0.998 121.404 120.400 0.009 0.000 2.274 42 K HA 0.616 4.936 4.320 -0.000 0.000 0.262 42 K C -0.945 175.608 176.600 -0.079 0.000 0.961 42 K CA -0.292 55.939 56.287 -0.093 0.000 0.833 42 K CB 1.107 33.505 32.500 -0.171 0.000 1.102 42 K HN 0.541 nan 8.250 nan 0.000 0.436 43 V N 6.995 126.856 119.914 -0.088 0.000 2.540 43 V HA -0.025 4.094 4.120 -0.000 0.000 0.297 43 V C 1.254 177.310 176.094 -0.064 0.000 1.024 43 V CA 0.440 62.703 62.300 -0.062 0.000 1.105 43 V CB 0.180 31.968 31.823 -0.058 0.000 0.938 43 V HN 0.816 nan 8.190 nan 0.000 0.482 44 I N -0.148 120.395 120.570 -0.045 0.000 4.187 44 I HA 0.464 4.634 4.170 -0.000 0.000 0.326 44 I C 0.120 176.218 176.117 -0.030 0.000 1.302 44 I CA 0.304 61.581 61.300 -0.039 0.000 1.196 44 I CB 0.586 38.567 38.000 -0.033 0.000 1.095 44 I HN 0.446 nan 8.210 nan 0.000 0.411 45 D N 1.816 122.200 120.400 -0.026 0.000 2.859 45 D HA 0.595 5.235 4.640 -0.000 0.000 0.223 45 D C -1.296 174.992 176.300 -0.019 0.000 1.218 45 D CA -0.300 53.688 54.000 -0.020 0.000 0.850 45 D CB 3.443 44.234 40.800 -0.016 0.000 1.656 45 D HN 0.013 nan 8.370 nan 0.000 0.484 46 L N 0.733 121.946 121.223 -0.016 0.000 2.388 46 L HA 0.576 4.916 4.340 -0.000 0.000 0.264 46 L C -0.558 176.307 176.870 -0.009 0.000 0.998 46 L CA -0.555 54.278 54.840 -0.013 0.000 0.817 46 L CB 2.303 44.354 42.059 -0.013 0.000 1.338 46 L HN 0.282 nan 8.230 nan 0.000 0.414 47 S N 0.987 116.684 115.700 -0.006 0.000 2.541 47 S HA 0.832 5.302 4.470 -0.000 0.000 0.271 47 S C -1.465 173.135 174.600 -0.000 0.000 1.133 47 S CA -0.444 57.754 58.200 -0.003 0.000 0.876 47 S CB 2.030 65.228 63.200 -0.004 0.000 1.105 47 S HN 0.247 nan 8.310 nan 0.000 0.470 48 V N 3.371 123.286 119.914 0.003 0.000 2.735 48 V HA 0.618 4.737 4.120 -0.000 0.000 0.310 48 V C 0.362 176.461 176.094 0.008 0.000 1.061 48 V CA -0.835 61.469 62.300 0.007 0.000 0.913 48 V CB 1.876 33.706 31.823 0.011 0.000 1.005 48 V HN 1.028 nan 8.190 nan 0.000 0.428 49 S N 2.651 118.358 115.700 0.010 0.000 2.600 49 S HA 0.586 5.055 4.470 -0.000 0.000 0.265 49 S C 0.311 174.919 174.600 0.012 0.000 1.325 49 S CA 0.022 58.228 58.200 0.010 0.000 1.002 49 S CB 0.608 63.814 63.200 0.011 0.000 0.921 49 S HN 1.252 nan 8.310 nan 0.000 0.554 50 K N 0.171 120.576 120.400 0.008 0.000 2.485 50 K HA 0.481 4.800 4.320 -0.000 0.000 0.277 50 K C 0.849 177.456 176.600 0.012 0.000 0.990 50 K CA 0.456 56.748 56.287 0.008 0.000 0.994 50 K CB -1.696 30.806 32.500 0.004 0.000 0.906 50 K HN 1.231 nan 8.250 nan 0.000 0.488 57 A N 0.218 123.140 122.820 0.170 0.000 2.566 57 A HA 0.658 4.977 4.320 -0.000 0.000 0.292 57 A C -1.400 176.218 177.584 0.058 0.000 1.112 57 A CA -0.694 51.391 52.037 0.081 0.000 0.707 57 A CB 2.006 21.044 19.000 0.063 0.000 1.302 57 A HN 0.485 nan 8.150 nan 0.000 0.409 58 K N 0.834 121.253 120.400 0.033 0.000 2.206 58 K HA 0.630 4.949 4.320 -0.000 0.000 0.264 58 K C -1.508 175.099 176.600 0.012 0.000 0.967 58 K CA -0.399 55.898 56.287 0.017 0.000 0.844 58 K CB 1.486 33.990 32.500 0.007 0.000 1.099 58 K HN 0.427 nan 8.250 nan 0.000 0.441 59 V N 3.217 123.136 119.914 0.008 0.000 2.394 59 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 59 V C -0.533 175.560 176.094 -0.002 0.000 1.031 59 V CA -0.619 61.685 62.300 0.006 0.000 0.881 59 V CB 1.507 33.336 31.823 0.010 0.000 0.982 59 V HN 0.792 nan 8.190 nan 0.000 0.451 60 S N 5.966 121.663 115.700 -0.004 0.000 2.449 60 S HA 0.722 5.192 4.470 -0.000 0.000 0.310 60 S C -0.440 174.155 174.600 -0.008 0.000 1.096 60 S CA -0.380 57.815 58.200 -0.008 0.000 1.095 60 S CB 1.074 64.270 63.200 -0.008 0.000 1.007 60 S HN 0.525 nan 8.310 nan 0.000 0.474 61 I N 2.634 123.198 120.570 -0.010 0.000 2.569 61 I HA 0.544 4.714 4.170 -0.000 0.000 0.296 61 I C -0.894 175.216 176.117 -0.012 0.000 1.028 61 I CA -0.944 60.350 61.300 -0.011 0.000 1.082 61 I CB 1.996 39.990 38.000 -0.009 0.000 1.264 61 I HN 0.244 nan 8.210 nan 0.000 0.429 62 V N 4.500 124.406 119.914 -0.014 0.000 2.540 62 V HA 0.885 5.005 4.120 -0.000 0.000 0.302 62 V C -0.218 175.866 176.094 -0.017 0.000 1.035 62 V CA -0.413 61.880 62.300 -0.013 0.000 0.873 62 V CB 1.592 33.407 31.823 -0.013 0.000 0.992 62 V HN 0.878 nan 8.190 nan 0.000 0.428 63 A N 2.911 125.722 122.820 -0.014 0.000 2.587 63 A HA 0.881 5.200 4.320 -0.000 0.000 0.293 63 A C -0.535 177.042 177.584 -0.012 0.000 1.087 63 A CA -0.602 51.425 52.037 -0.017 0.000 0.692 63 A CB 2.130 21.122 19.000 -0.014 0.000 1.291 63 A HN 0.627 nan 8.150 nan 0.000 0.407 64 T N 1.590 116.134 114.554 -0.017 0.000 2.770 64 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 64 T C -0.617 174.075 174.700 -0.013 0.000 0.988 64 T CA -0.217 61.876 62.100 -0.012 0.000 0.957 64 T CB 0.969 69.826 68.868 -0.018 0.000 0.930 64 T HN 0.654 nan 8.240 nan 0.000 0.443 65 D N 2.975 123.374 120.400 -0.001 0.000 2.472 65 D HA -0.027 4.613 4.640 -0.000 0.000 0.248 65 D C 1.569 177.843 176.300 -0.043 0.000 1.174 65 D CA -0.189 53.811 54.000 -0.000 0.000 0.883 65 D CB 0.621 41.445 40.800 0.040 0.000 1.149 65 D HN 0.660 nan 8.370 nan 0.000 0.488 66 I N 0.766 121.242 120.570 -0.157 0.000 2.756 66 I HA -0.125 4.044 4.170 -0.000 0.000 0.262 66 I C 0.745 176.654 176.117 -0.346 0.000 1.225 66 I CA 0.673 61.795 61.300 -0.297 0.000 1.472 66 I CB -0.217 37.521 38.000 -0.438 0.000 1.094 66 I HN 0.103 nan 8.210 nan 0.000 0.454 67 F N 1.601 121.577 119.950 0.043 0.000 2.553 67 F HA 0.091 4.618 4.527 -0.000 0.000 0.282 67 F C 2.626 178.441 175.800 0.025 0.000 1.089 67 F CA 1.089 59.108 58.000 0.032 0.000 1.411 67 F CB -0.566 38.449 39.000 0.025 0.000 1.125 67 F HN 0.120 nan 8.300 nan 0.000 0.610 68 T N -3.999 110.670 114.554 0.191 0.000 3.014 68 T HA 0.404 4.754 4.350 -0.000 0.000 0.250 68 T C 1.841 176.583 174.700 0.070 0.000 1.060 68 T CA 0.631 62.800 62.100 0.115 0.000 1.040 68 T CB 0.213 69.137 68.868 0.092 0.000 0.971 68 T HN 0.397 nan 8.240 nan 0.000 0.497 69 G N 1.955 110.787 108.800 0.053 0.000 2.184 69 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 69 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 69 G C -0.040 174.873 174.900 0.022 0.000 0.975 69 G CA -0.046 45.072 45.100 0.029 0.000 0.642 69 G HN 0.620 nan 8.290 nan 0.000 0.536 70 N N 0.195 118.912 118.700 0.029 0.000 2.453 70 N HA 0.306 5.046 4.740 -0.000 0.000 0.253 70 N C 0.527 176.046 175.510 0.014 0.000 1.252 70 N CA -0.117 52.946 53.050 0.021 0.000 0.917 70 N CB 0.590 39.093 38.487 0.026 0.000 1.117 70 N HN 0.545 nan 8.380 nan 0.000 0.442 71 R N 2.097 122.603 120.500 0.009 0.000 2.254 71 R HA 0.391 4.731 4.340 -0.000 0.000 0.318 71 R C -0.911 175.391 176.300 0.004 0.000 1.031 71 R CA -0.306 55.796 56.100 0.004 0.000 0.905 71 R CB 0.249 30.549 30.300 0.001 0.000 1.050 71 R HN 0.485 nan 8.270 nan 0.000 0.456 72 L N 3.344 124.568 121.223 0.002 0.000 2.341 72 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 72 L C -0.353 176.516 176.870 -0.002 0.000 1.009 72 L CA -0.859 53.983 54.840 0.003 0.000 0.819 72 L CB 2.417 44.480 42.059 0.006 0.000 1.323 72 L HN 0.665 nan 8.230 nan 0.000 0.425 73 E N 0.848 121.046 120.200 -0.003 0.000 2.312 73 E HA 0.553 4.903 4.350 -0.000 0.000 0.267 73 E C -1.688 174.906 176.600 -0.009 0.000 0.894 73 E CA -0.778 55.618 56.400 -0.007 0.000 0.773 73 E CB 3.042 32.737 29.700 -0.008 0.000 1.241 73 E HN 0.377 nan 8.360 nan 0.000 0.432 74 D N 0.499 120.891 120.400 -0.012 0.000 2.622 74 D HA 0.314 4.954 4.640 -0.000 0.000 0.255 74 D C -1.720 174.568 176.300 -0.021 0.000 1.246 74 D CA -0.401 53.589 54.000 -0.018 0.000 0.795 74 D CB 1.739 42.532 40.800 -0.013 0.000 1.369 74 D HN 0.230 nan 8.370 nan 0.000 0.425 75 Q N -0.110 119.669 119.800 -0.035 0.000 2.379 75 Q HA 0.927 5.267 4.340 -0.000 0.000 0.278 75 Q C -1.401 174.559 176.000 -0.066 0.000 1.068 75 Q CA -0.894 54.887 55.803 -0.036 0.000 0.816 75 Q CB 2.531 31.250 28.738 -0.032 0.000 1.387 75 Q HN 0.498 nan 8.270 nan 0.000 0.413 76 A N 1.168 123.957 122.820 -0.053 0.000 2.612 76 A HA 0.851 5.171 4.320 -0.000 0.000 0.293 76 A C -2.855 174.712 177.584 -0.027 0.000 1.075 76 A CA -1.651 50.330 52.037 -0.093 0.000 0.680 76 A CB 1.037 20.003 19.000 -0.056 0.000 1.279 76 A HN 0.480 nan 8.150 nan 0.000 0.411 77 P HA 0.104 nan 4.420 nan 0.000 0.267 77 P C 1.095 178.409 177.300 0.024 0.000 1.200 77 P CA 0.549 63.656 63.100 0.011 0.000 0.772 77 P CB 0.737 32.443 31.700 0.011 0.000 0.855 78 S N 0.563 116.265 115.700 0.002 0.000 2.440 78 S HA -0.161 4.309 4.470 -0.000 0.000 0.238 78 S C 1.392 175.956 174.600 -0.061 0.000 1.010 78 S CA 1.771 59.964 58.200 -0.012 0.000 0.972 78 S CB -1.537 61.666 63.200 0.006 0.000 0.774 78 S HN 0.606 nan 8.310 nan 0.000 0.501 79 T N -1.958 112.516 114.554 -0.133 0.000 3.081 79 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 79 T C 0.463 175.128 174.700 -0.058 0.000 1.100 79 T CA -0.040 61.961 62.100 -0.164 0.000 1.038 79 T CB -0.660 68.013 68.868 -0.324 0.000 0.962 79 T HN 0.669 nan 8.240 nan 0.000 0.516 80 H N 2.453 121.471 119.070 -0.086 0.000 2.732 80 H HA 0.333 4.889 4.556 -0.000 0.000 0.351 80 H C -0.276 175.022 175.328 -0.050 0.000 1.090 80 H CA -0.389 55.625 56.048 -0.057 0.000 1.431 80 H CB 0.336 30.071 29.762 -0.045 0.000 1.447 80 H HN 0.003 nan 8.280 nan 0.000 0.582 81 N N 4.875 123.170 118.700 -0.675 0.000 2.408 81 N HA 0.136 4.875 4.740 -0.000 0.000 0.257 81 N C -0.360 174.788 175.510 -0.604 0.000 1.064 81 N CA -0.217 52.544 53.050 -0.482 0.000 0.952 81 N CB 1.292 39.597 38.487 -0.304 0.000 1.093 81 N HN 0.479 nan 8.380 nan 0.000 0.490 82 V N 0.052 119.812 119.914 -0.255 0.000 3.133 82 V HA 0.364 4.483 4.120 -0.000 0.000 0.305 82 V C 0.451 176.452 176.094 -0.154 0.000 1.084 82 V CA -0.605 61.633 62.300 -0.103 0.000 1.089 82 V CB 0.798 32.608 31.823 -0.022 0.000 1.073 82 V HN 0.464 nan 8.190 nan 0.000 0.477 83 E N 1.358 121.483 120.200 -0.126 0.000 2.216 83 E HA 0.607 4.957 4.350 -0.000 0.000 0.279 83 E C -1.149 175.289 176.600 -0.271 0.000 0.997 83 E CA -0.658 55.626 56.400 -0.193 0.000 0.817 83 E CB 2.028 31.654 29.700 -0.123 0.000 1.096 83 E HN 0.628 nan 8.360 nan 0.000 0.393 84 V N 5.001 124.605 119.914 -0.516 0.000 2.459 84 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 84 V C -2.136 173.558 176.094 -0.666 0.000 1.029 84 V CA -2.074 59.842 62.300 -0.639 0.000 0.874 84 V CB 1.455 32.651 31.823 -1.046 0.000 0.985 84 V HN 0.621 nan 8.190 nan 0.000 0.438 85 P HA 0.236 nan 4.420 nan 0.000 0.275 85 P C -0.700 176.475 177.300 -0.207 0.000 1.227 85 P CA -0.352 62.607 63.100 -0.235 0.000 0.781 85 P CB 0.549 32.162 31.700 -0.145 0.000 0.906 86 F N 1.490 121.476 119.950 0.061 0.000 2.543 86 F HA 0.099 4.626 4.527 -0.001 0.000 0.375 86 F C 0.867 176.646 175.800 -0.035 0.000 1.075 86 F CA 0.529 58.587 58.000 0.098 0.000 1.225 86 F CB 0.218 39.282 39.000 0.106 0.000 1.099 86 F HN 0.002 nan 8.300 nan 0.000 0.561 87 V N 5.089 125.060 119.914 0.095 0.000 2.487 87 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 87 V C -0.181 175.941 176.094 0.048 0.000 1.028 87 V CA -1.032 61.226 62.300 -0.070 0.000 0.860 87 V CB 1.721 33.254 31.823 -0.483 0.000 0.991 87 V HN 0.502 nan 8.190 nan 0.000 0.427 88 K N 2.365 122.810 120.400 0.076 0.000 2.259 88 K HA 0.777 5.096 4.320 -0.000 0.000 0.249 88 K C -0.602 176.068 176.600 0.117 0.000 0.942 88 K CA -0.548 55.797 56.287 0.097 0.000 0.816 88 K CB 2.430 34.990 32.500 0.101 0.000 1.155 88 K HN 0.691 nan 8.250 nan 0.000 0.428 89 T N 1.202 115.826 114.554 0.117 0.000 2.893 89 T HA 0.492 4.842 4.350 -0.000 0.000 0.293 89 T C -1.523 173.263 174.700 0.144 0.000 1.027 89 T CA -0.590 61.587 62.100 0.128 0.000 0.988 89 T CB 0.998 69.916 68.868 0.083 0.000 1.043 89 T HN 0.438 nan 8.240 nan 0.000 0.461 90 Y N 0.719 121.034 120.300 0.024 0.000 2.534 90 Y HA 0.536 5.086 4.550 0.000 0.000 0.345 90 Y C -0.702 175.117 175.900 -0.134 0.000 1.031 90 Y CA -0.546 57.493 58.100 -0.101 0.000 1.022 90 Y CB 2.124 40.479 38.460 -0.175 0.000 1.292 90 Y HN 0.618 nan 8.280 nan 0.000 0.459 91 T N 5.207 119.523 114.554 -0.395 0.000 2.797 91 T HA 0.514 4.864 4.350 -0.000 0.000 0.279 91 T C -1.545 173.067 174.700 -0.147 0.000 0.991 91 T CA -0.373 61.639 62.100 -0.146 0.000 0.979 91 T CB 0.341 69.106 68.868 -0.172 0.000 0.943 91 T HN 0.395 nan 8.240 nan 0.000 0.444 92 Y N 0.848 121.260 120.300 0.186 0.000 2.562 92 Y HA 0.583 5.133 4.550 0.000 0.000 0.343 92 Y C 0.783 176.748 175.900 0.108 0.000 1.025 92 Y CA -1.083 57.125 58.100 0.180 0.000 1.082 92 Y CB 1.664 40.212 38.460 0.147 0.000 1.264 92 Y HN 0.660 nan 8.280 nan 0.000 0.478 93 S N 0.098 115.958 115.700 0.267 0.000 2.608 93 S HA 0.703 5.173 4.470 -0.000 0.000 0.291 93 S C -1.000 173.703 174.600 0.172 0.000 1.146 93 S CA -0.794 57.518 58.200 0.185 0.000 1.043 93 S CB 1.312 64.599 63.200 0.144 0.000 1.037 93 S HN 0.377 nan 8.310 nan 0.000 0.520 94 V N 3.600 123.607 119.914 0.155 0.000 2.385 94 V HA 0.229 4.348 4.120 -0.000 0.000 0.269 94 V C 0.845 177.047 176.094 0.180 0.000 1.043 94 V CA -0.368 61.988 62.300 0.094 0.000 0.906 94 V CB 0.453 32.287 31.823 0.018 0.000 0.995 94 V HN 0.932 nan 8.190 nan 0.000 0.467 95 L N 2.456 123.742 121.223 0.104 0.000 2.307 95 L HA 0.343 4.683 4.340 -0.000 0.000 0.211 95 L C 0.494 177.475 176.870 0.184 0.000 1.099 95 L CA 0.803 55.739 54.840 0.160 0.000 0.816 95 L CB 0.185 42.297 42.059 0.089 0.000 0.952 95 L HN 0.649 nan 8.230 nan 0.000 0.455 96 D N -1.373 118.991 120.400 -0.061 0.000 2.728 96 D HA 0.415 5.055 4.640 -0.000 0.000 0.249 96 D C -1.490 174.575 176.300 -0.393 0.000 1.225 96 D CA -0.384 53.531 54.000 -0.143 0.000 0.748 96 D CB 1.865 42.673 40.800 0.014 0.000 1.326 96 D HN -0.168 nan 8.370 nan 0.000 0.426 97 I N 1.920 122.249 120.570 -0.402 0.000 2.466 97 I HA 0.334 4.503 4.170 -0.000 0.000 0.289 97 I C -0.527 175.530 176.117 -0.099 0.000 1.026 97 I CA -0.587 60.543 61.300 -0.284 0.000 1.078 97 I CB 1.928 39.704 38.000 -0.373 0.000 1.249 97 I HN 0.078 nan 8.210 nan 0.000 0.429 98 Q N 4.585 124.360 119.800 -0.042 0.000 2.321 98 Q HA 0.601 4.940 4.340 -0.000 0.000 0.270 98 Q C -0.571 175.421 176.000 -0.012 0.000 1.032 98 Q CA -0.812 54.998 55.803 0.012 0.000 0.784 98 Q CB 2.995 31.771 28.738 0.064 0.000 1.264 98 Q HN 0.805 nan 8.270 nan 0.000 0.448 99 A N 3.226 126.030 122.820 -0.027 0.000 2.483 99 A HA 0.031 4.351 4.320 -0.000 0.000 0.238 99 A C 0.404 177.934 177.584 -0.090 0.000 1.070 99 A CA -0.156 51.836 52.037 -0.075 0.000 0.770 99 A CB 0.164 19.140 19.000 -0.040 0.000 1.008 99 A HN 0.755 nan 8.150 nan 0.000 0.497 100 N N 0.822 119.392 118.700 -0.217 0.000 2.454 100 N HA -0.051 4.689 4.740 -0.000 0.000 0.254 100 N C 0.832 176.332 175.510 -0.016 0.000 1.228 100 N CA -0.112 52.839 53.050 -0.165 0.000 0.900 100 N CB 0.535 38.882 38.487 -0.234 0.000 1.089 100 N HN 0.599 nan 8.380 nan 0.000 0.449 101 E N 0.657 120.889 120.200 0.054 0.000 2.233 101 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 101 E C -0.223 176.384 176.600 0.012 0.000 1.004 101 E CA 1.199 57.620 56.400 0.035 0.000 0.819 101 E CB -0.084 29.642 29.700 0.044 0.000 0.738 101 E HN 0.532 nan 8.360 nan 0.000 0.478 102 D N 0.197 120.598 120.400 0.002 0.000 2.467 102 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 102 D C -1.764 174.518 176.300 -0.030 0.000 1.103 102 D CA -2.490 51.504 54.000 -0.011 0.000 0.886 102 D CB 1.185 41.980 40.800 -0.008 0.000 1.025 102 D HN -0.162 nan 8.370 nan 0.000 0.514 103 P HA -0.153 nan 4.420 nan 0.000 0.223 103 P C 1.036 178.314 177.300 -0.036 0.000 1.144 103 P CA 0.736 63.816 63.100 -0.033 0.000 0.783 103 P CB 0.117 31.805 31.700 -0.019 0.000 0.771 104 S N -2.017 113.664 115.700 -0.030 0.000 2.562 104 S HA 0.072 4.542 4.470 -0.000 0.000 0.221 104 S C 0.797 175.375 174.600 -0.037 0.000 0.975 104 S CA -0.134 58.049 58.200 -0.028 0.000 0.918 104 S CB -0.804 62.385 63.200 -0.019 0.000 0.772 104 S HN 0.030 nan 8.310 nan 0.000 0.531 105 L N 1.266 122.457 121.223 -0.053 0.000 2.332 105 L HA 0.558 4.898 4.340 -0.000 0.000 0.269 105 L C -2.443 174.365 176.870 -0.104 0.000 1.016 105 L CA -2.954 51.846 54.840 -0.067 0.000 0.809 105 L CB 0.773 42.794 42.059 -0.063 0.000 1.280 105 L HN -0.066 nan 8.230 nan 0.000 0.447 106 P HA 0.045 nan 4.420 nan 0.000 0.266 106 P C -0.768 176.393 177.300 -0.232 0.000 1.195 106 P CA -0.173 62.851 63.100 -0.126 0.000 0.768 106 P CB 0.490 32.136 31.700 -0.090 0.000 0.838 107 A N 3.402 126.099 122.820 -0.205 0.000 2.406 107 A HA 0.177 4.497 4.320 -0.000 0.000 0.243 107 A C 0.175 177.587 177.584 -0.287 0.000 1.082 107 A CA -0.117 51.760 52.037 -0.268 0.000 0.786 107 A CB -0.183 18.728 19.000 -0.150 0.000 1.029 107 A HN 0.557 nan 8.150 nan 0.000 0.495 108 H N 0.366 119.396 119.070 -0.067 0.000 2.511 108 H HA 0.448 5.004 4.556 -0.000 0.000 0.346 108 H C -0.475 174.789 175.328 -0.106 0.000 1.128 108 H CA -0.120 55.880 56.048 -0.078 0.000 1.342 108 H CB 0.821 30.543 29.762 -0.067 0.000 1.470 108 H HN 0.469 nan 8.280 nan 0.000 0.546 109 L N 1.150 122.380 121.223 0.012 0.000 2.325 109 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 109 L C 0.523 177.346 176.870 -0.079 0.000 1.023 109 L CA -0.625 54.168 54.840 -0.078 0.000 0.811 109 L CB 1.861 43.858 42.059 -0.104 0.000 1.249 109 L HN 0.428 nan 8.230 nan 0.000 0.431 110 S N 3.519 119.163 115.700 -0.094 0.000 2.449 110 S HA 0.737 5.206 4.470 -0.000 0.000 0.310 110 S C -0.843 173.719 174.600 -0.063 0.000 1.096 110 S CA -0.535 57.622 58.200 -0.071 0.000 1.095 110 S CB 0.435 63.611 63.200 -0.039 0.000 1.007 110 S HN 0.439 nan 8.310 nan 0.000 0.474 111 L N 4.268 125.446 121.223 -0.074 0.000 2.386 111 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 111 L C -0.612 176.305 176.870 0.078 0.000 0.993 111 L CA -0.850 53.968 54.840 -0.037 0.000 0.819 111 L CB 2.118 44.010 42.059 -0.279 0.000 1.294 111 L HN 0.592 nan 8.230 nan 0.000 0.414 112 M N 3.376 123.096 119.600 0.200 0.000 2.205 112 M HA 0.322 4.802 4.480 -0.000 0.000 0.344 112 M C -0.498 176.007 176.300 0.343 0.000 1.085 112 M CA -0.329 55.104 55.300 0.221 0.000 1.001 112 M CB 0.919 33.608 32.600 0.148 0.000 1.626 112 M HN 0.570 nan 8.290 nan 0.000 0.442 113 D N 2.217 122.800 120.400 0.305 0.000 2.478 113 D HA 0.174 4.814 4.640 -0.000 0.000 0.269 113 D C 0.104 176.513 176.300 0.183 0.000 1.232 113 D CA -0.204 53.944 54.000 0.247 0.000 1.059 113 D CB 0.351 41.197 40.800 0.077 0.000 1.104 113 D HN 0.696 nan 8.370 nan 0.000 0.566 114 D N -2.037 118.489 120.400 0.210 0.000 2.340 114 D HA -0.055 4.585 4.640 -0.000 0.000 0.220 114 D C 0.321 176.671 176.300 0.084 0.000 1.039 114 D CA 0.316 54.380 54.000 0.107 0.000 0.866 114 D CB -0.311 40.508 40.800 0.033 0.000 0.913 114 D HN 0.598 nan 8.370 nan 0.000 0.523 115 E N -0.300 119.956 120.200 0.092 0.000 2.558 115 E HA 0.312 4.662 4.350 -0.000 0.000 0.205 115 E C 0.794 177.425 176.600 0.052 0.000 1.006 115 E CA -0.005 56.431 56.400 0.060 0.000 0.961 115 E CB 0.567 30.298 29.700 0.052 0.000 1.044 115 E HN 0.335 nan 8.360 nan 0.000 0.465 116 G N 1.884 110.721 108.800 0.062 0.000 2.143 116 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.249 116 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.249 116 G C -0.038 174.892 174.900 0.050 0.000 0.981 116 G CA -0.015 45.117 45.100 0.053 0.000 0.665 116 G HN 0.169 nan 8.290 nan 0.000 0.528 117 E N 0.718 120.952 120.200 0.057 0.000 2.179 117 E HA 0.568 4.918 4.350 -0.000 0.000 0.275 117 E C 0.362 177.000 176.600 0.063 0.000 0.945 117 E CA 0.169 56.596 56.400 0.044 0.000 0.792 117 E CB 1.792 31.509 29.700 0.027 0.000 1.125 117 E HN 0.543 nan 8.360 nan 0.000 0.397 118 S N 2.589 118.313 115.700 0.040 0.000 2.681 118 S HA 0.750 5.220 4.470 -0.000 0.000 0.299 118 S C -0.025 174.570 174.600 -0.010 0.000 1.113 118 S CA -1.024 57.197 58.200 0.034 0.000 1.013 118 S CB 1.874 65.088 63.200 0.023 0.000 1.076 118 S HN 0.539 nan 8.310 nan 0.000 0.534 119 R N -0.135 120.331 120.500 -0.057 0.000 2.686 119 R HA 0.654 4.994 4.340 -0.000 0.000 0.283 119 R C -1.257 174.967 176.300 -0.127 0.000 0.978 119 R CA -0.726 55.309 56.100 -0.108 0.000 0.897 119 R CB 1.172 31.375 30.300 -0.163 0.000 1.192 119 R HN 0.565 nan 8.270 nan 0.000 0.457 120 E N 0.496 120.630 120.200 -0.110 0.000 2.660 120 E HA -0.005 4.345 4.350 -0.000 0.000 0.216 120 E C -0.148 176.381 176.600 -0.119 0.000 0.986 120 E CA 0.084 56.419 56.400 -0.108 0.000 1.037 120 E CB 0.634 30.277 29.700 -0.096 0.000 1.041 120 E HN 0.727 nan 8.360 nan 0.000 0.480 121 D N -0.149 120.179 120.400 -0.119 0.000 2.350 121 D HA -0.036 4.604 4.640 -0.000 0.000 0.213 121 D C 0.457 176.706 176.300 -0.085 0.000 1.031 121 D CA 0.079 54.017 54.000 -0.104 0.000 0.861 121 D CB 0.436 41.179 40.800 -0.095 0.000 0.926 121 D HN 0.171 nan 8.370 nan 0.000 0.520 122 L N 0.822 121.982 121.223 -0.103 0.000 2.360 122 L HA 0.356 4.696 4.340 -0.000 0.000 0.271 122 L C 0.096 176.944 176.870 -0.036 0.000 1.057 122 L CA -0.708 54.080 54.840 -0.086 0.000 0.803 122 L CB 1.303 43.278 42.059 -0.140 0.000 1.207 122 L HN -0.230 nan 8.230 nan 0.000 0.445 123 D N 0.782 121.170 120.400 -0.021 0.000 2.449 123 D HA 0.410 5.050 4.640 -0.000 0.000 0.250 123 D C 0.015 176.291 176.300 -0.039 0.000 1.050 123 D CA -0.600 53.394 54.000 -0.010 0.000 1.024 123 D CB 1.114 41.908 40.800 -0.010 0.000 1.218 123 D HN 0.195 nan 8.370 nan 0.000 0.566 124 M N 1.635 121.202 119.600 -0.055 0.000 2.246 124 M HA 0.086 4.565 4.480 -0.000 0.000 0.327 124 M C -1.993 174.292 176.300 -0.025 0.000 1.090 124 M CA -0.774 54.499 55.300 -0.045 0.000 1.087 124 M CB -0.584 31.982 32.600 -0.057 0.000 1.587 124 M HN 0.098 nan 8.290 nan 0.000 0.444 125 P HA 0.200 nan 4.420 nan 0.000 0.274 125 P C -2.422 174.885 177.300 0.012 0.000 1.237 125 P CA -1.089 62.021 63.100 0.017 0.000 0.793 125 P CB -0.486 31.240 31.700 0.044 0.000 0.977 126 P HA 0.104 nan 4.420 nan 0.000 0.237 126 P C -0.536 176.781 177.300 0.029 0.000 1.723 126 P CA 0.669 63.780 63.100 0.019 0.000 0.882 126 P CB -0.309 31.404 31.700 0.022 0.000 1.810 127 D N 1.309 121.726 120.400 0.028 0.000 2.358 127 D HA 0.146 4.786 4.640 -0.000 0.000 0.253 127 D C -1.690 174.622 176.300 0.020 0.000 1.288 127 D CA -2.196 51.822 54.000 0.030 0.000 0.950 127 D CB 1.929 42.755 40.800 0.042 0.000 1.197 127 D HN -0.078 nan 8.370 nan 0.000 0.550 128 P HA -0.163 nan 4.420 nan 0.000 0.216 128 P C 1.187 178.495 177.300 0.013 0.000 1.153 128 P CA 1.165 64.271 63.100 0.010 0.000 0.858 128 P CB 0.292 31.997 31.700 0.008 0.000 0.789 129 A N -0.388 122.441 122.820 0.016 0.000 1.930 129 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 129 A C 2.241 179.838 177.584 0.022 0.000 1.175 129 A CA 1.440 53.488 52.037 0.018 0.000 0.627 129 A CB -1.540 17.471 19.000 0.018 0.000 0.815 129 A HN 0.179 nan 8.150 nan 0.000 0.443 130 L N -0.235 121.003 121.223 0.025 0.000 2.056 130 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 130 L C 2.623 179.508 176.870 0.026 0.000 1.078 130 L CA 2.147 57.005 54.840 0.030 0.000 0.749 130 L CB -0.872 41.209 42.059 0.037 0.000 0.901 130 L HN 0.318 nan 8.230 nan 0.000 0.433 131 A N -1.490 121.341 122.820 0.018 0.000 1.902 131 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 131 A C 2.276 179.866 177.584 0.010 0.000 1.181 131 A CA 2.332 54.373 52.037 0.007 0.000 0.623 131 A CB -1.246 17.752 19.000 -0.004 0.000 0.818 131 A HN 0.511 nan 8.150 nan 0.000 0.443 132 T N -0.651 113.912 114.554 0.015 0.000 2.746 132 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 132 T C 2.123 176.842 174.700 0.031 0.000 1.039 132 T CA 1.797 63.909 62.100 0.020 0.000 1.142 132 T CB -0.232 68.647 68.868 0.018 0.000 0.866 132 T HN 0.588 nan 8.240 nan 0.000 0.444 133 Q N 0.840 120.659 119.800 0.032 0.000 2.061 133 Q HA -0.025 4.314 4.340 -0.000 0.000 0.204 133 Q C 2.049 178.081 176.000 0.053 0.000 0.984 133 Q CA 1.568 57.395 55.803 0.040 0.000 0.846 133 Q CB -0.602 28.159 28.738 0.037 0.000 0.902 133 Q HN 0.585 nan 8.270 nan 0.000 0.421 134 I N 0.098 120.697 120.570 0.048 0.000 2.179 134 I HA -0.280 3.889 4.170 -0.000 0.000 0.242 134 I C 2.448 178.616 176.117 0.086 0.000 1.088 134 I CA 1.549 62.884 61.300 0.059 0.000 1.357 134 I CB -0.332 37.684 38.000 0.027 0.000 1.051 134 I HN 0.216 nan 8.210 nan 0.000 0.409 135 K N 1.037 121.474 120.400 0.061 0.000 2.057 135 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 135 K C 1.989 178.673 176.600 0.139 0.000 1.050 135 K CA 1.457 57.800 56.287 0.093 0.000 0.935 135 K CB 0.024 32.553 32.500 0.047 0.000 0.715 135 K HN 0.295 nan 8.250 nan 0.000 0.439 136 E N -0.014 120.241 120.200 0.092 0.000 2.077 136 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 136 E C 2.238 178.890 176.600 0.087 0.000 0.989 136 E CA 1.007 57.454 56.400 0.078 0.000 0.800 136 E CB 0.094 29.825 29.700 0.051 0.000 0.746 136 E HN 0.303 nan 8.360 nan 0.000 0.452 137 Q N -0.038 119.821 119.800 0.099 0.000 2.084 137 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 137 Q C 2.056 178.130 176.000 0.123 0.000 0.978 137 Q CA 1.042 56.901 55.803 0.093 0.000 0.844 137 Q CB -0.480 28.312 28.738 0.090 0.000 0.898 137 Q HN 0.294 nan 8.270 nan 0.000 0.426 138 F N 2.522 122.483 119.950 0.019 0.000 2.126 138 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 138 F C 1.445 177.254 175.800 0.015 0.000 1.096 138 F CA 1.570 59.582 58.000 0.019 0.000 1.255 138 F CB 0.010 39.022 39.000 0.020 0.000 0.997 138 F HN 0.041 nan 8.300 nan 0.000 0.479 139 D N -0.510 119.956 120.400 0.109 0.000 2.219 139 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 139 D C 2.413 178.675 176.300 -0.063 0.000 0.970 139 D CA 1.388 55.386 54.000 -0.004 0.000 0.851 139 D CB -0.516 40.327 40.800 0.073 0.000 0.943 139 D HN 0.407 nan 8.370 nan 0.000 0.488 140 S N -0.533 115.146 115.700 -0.036 0.000 2.607 140 S HA 0.176 4.645 4.470 -0.000 0.000 0.224 140 S C 1.618 176.174 174.600 -0.073 0.000 0.969 140 S CA 0.664 58.841 58.200 -0.038 0.000 0.927 140 S CB -0.044 63.151 63.200 -0.008 0.000 0.772 140 S HN 0.289 nan 8.310 nan 0.000 0.533 141 G N 1.106 109.823 108.800 -0.139 0.000 2.171 141 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.238 141 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.238 141 G C -0.168 174.673 174.900 -0.099 0.000 1.039 141 G CA -0.117 44.888 45.100 -0.159 0.000 0.759 141 G HN 0.468 nan 8.290 nan 0.000 0.501 142 K N 0.195 120.553 120.400 -0.069 0.000 2.098 142 K HA 0.351 4.671 4.320 -0.000 0.000 0.261 142 K C -0.314 176.290 176.600 0.007 0.000 0.987 142 K CA -0.790 55.489 56.287 -0.013 0.000 0.916 142 K CB 1.124 33.637 32.500 0.021 0.000 1.039 142 K HN 0.173 nan 8.250 nan 0.000 0.455 143 D N 1.939 122.357 120.400 0.030 0.000 2.374 143 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 143 D C -0.817 175.539 176.300 0.094 0.000 1.229 143 D CA -0.227 53.813 54.000 0.066 0.000 0.895 143 D CB 0.200 41.030 40.800 0.050 0.000 1.046 143 D HN 0.013 nan 8.370 nan 0.000 0.498 144 V N 5.413 125.417 119.914 0.150 0.000 2.432 144 V HA 0.259 4.379 4.120 -0.000 0.000 0.275 144 V C 0.557 176.731 176.094 0.134 0.000 1.043 144 V CA -0.617 61.773 62.300 0.149 0.000 0.925 144 V CB 1.060 33.008 31.823 0.208 0.000 0.985 144 V HN 0.406 nan 8.190 nan 0.000 0.466 145 L N 5.950 127.236 121.223 0.105 0.000 2.322 145 L HA 0.764 5.104 4.340 -0.000 0.000 0.279 145 L C -0.319 176.617 176.870 0.111 0.000 1.036 145 L CA -0.887 54.017 54.840 0.108 0.000 0.807 145 L CB 1.876 43.980 42.059 0.076 0.000 1.226 145 L HN 0.563 nan 8.230 nan 0.000 0.433 146 V N 0.494 120.496 119.914 0.147 0.000 2.604 146 V HA 0.595 4.715 4.120 -0.000 0.000 0.305 146 V C -0.374 175.836 176.094 0.192 0.000 1.043 146 V CA -0.703 61.687 62.300 0.150 0.000 0.888 146 V CB 1.857 33.760 31.823 0.134 0.000 0.995 146 V HN 0.412 nan 8.190 nan 0.000 0.429 147 V N 5.086 125.091 119.914 0.152 0.000 2.350 147 V HA 0.423 4.543 4.120 -0.000 0.000 0.276 147 V C 0.123 176.334 176.094 0.196 0.000 1.028 147 V CA -0.404 61.988 62.300 0.154 0.000 0.860 147 V CB 1.405 33.288 31.823 0.100 0.000 0.990 147 V HN 0.780 nan 8.190 nan 0.000 0.453 148 V N 6.374 126.451 119.914 0.273 0.000 2.370 148 V HA 0.430 4.549 4.120 -0.000 0.000 0.279 148 V C 0.013 176.262 176.094 0.257 0.000 1.029 148 V CA -0.395 62.073 62.300 0.280 0.000 0.870 148 V CB 1.760 33.811 31.823 0.380 0.000 0.984 148 V HN 0.611 nan 8.190 nan 0.000 0.451 149 V N 4.160 124.232 119.914 0.263 0.000 2.513 149 V HA 0.569 4.689 4.120 -0.000 0.000 0.299 149 V C 0.024 176.334 176.094 0.361 0.000 1.035 149 V CA -0.307 62.152 62.300 0.266 0.000 0.889 149 V CB 2.217 34.169 31.823 0.215 0.000 0.988 149 V HN 0.901 nan 8.190 nan 0.000 0.440 150 S N 2.941 118.807 115.700 0.278 0.000 2.502 150 S HA 0.915 5.385 4.470 -0.000 0.000 0.304 150 S C -0.333 174.420 174.600 0.255 0.000 1.097 150 S CA -0.481 57.867 58.200 0.247 0.000 1.045 150 S CB 1.748 65.030 63.200 0.136 0.000 1.019 150 S HN 1.214 nan 8.310 nan 0.000 0.481 151 A N 2.864 125.879 122.820 0.326 0.000 2.577 151 A HA 0.658 4.978 4.320 -0.000 0.000 0.297 151 A C -0.133 177.587 177.584 0.227 0.000 1.060 151 A CA -0.813 51.364 52.037 0.234 0.000 0.697 151 A CB 0.551 19.641 19.000 0.151 0.000 1.281 151 A HN 0.740 nan 8.150 nan 0.000 0.402 152 M N 0.380 120.066 119.600 0.143 0.000 2.503 152 M HA -0.228 4.252 4.480 -0.000 0.000 0.199 152 M C 1.205 177.545 176.300 0.065 0.000 0.466 152 M CA 1.740 57.104 55.300 0.106 0.000 0.510 152 M CB -2.439 30.231 32.600 0.115 0.000 1.858 152 M HN 2.629 nan 8.290 nan 0.000 0.799 153 G N -1.532 107.294 108.800 0.044 0.000 2.176 153 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 153 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 153 G C 0.219 175.077 174.900 -0.071 0.000 0.979 153 G CA 0.591 45.688 45.100 -0.005 0.000 0.641 153 G HN 0.590 nan 8.290 nan 0.000 0.530 154 T N 0.953 115.426 114.554 -0.134 0.000 2.867 154 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 154 T C -0.372 174.077 174.700 -0.418 0.000 1.000 154 T CA -0.286 61.582 62.100 -0.386 0.000 1.042 154 T CB 2.026 70.434 68.868 -0.767 0.000 0.973 154 T HN 0.305 nan 8.240 nan 0.000 0.465 155 E N 1.814 121.794 120.200 -0.367 0.000 2.256 155 E HA 0.472 4.821 4.350 -0.000 0.000 0.268 155 E C -0.948 175.535 176.600 -0.195 0.000 0.877 155 E CA -0.625 55.666 56.400 -0.180 0.000 0.757 155 E CB 2.442 32.102 29.700 -0.066 0.000 1.183 155 E HN 0.481 nan 8.360 nan 0.000 0.418 156 Q N 1.864 121.650 119.800 -0.023 0.000 2.391 156 Q HA 0.289 4.629 4.340 -0.000 0.000 0.279 156 Q C -1.558 174.542 176.000 0.166 0.000 1.028 156 Q CA -0.690 55.139 55.803 0.044 0.000 0.836 156 Q CB 2.182 30.951 28.738 0.053 0.000 1.414 156 Q HN 0.356 nan 8.270 nan 0.000 0.397 157 V N 5.498 125.479 119.914 0.112 0.000 2.485 157 V HA 0.021 4.141 4.120 -0.000 0.000 0.287 157 V C 0.812 176.990 176.094 0.139 0.000 1.022 157 V CA 0.731 63.105 62.300 0.123 0.000 1.067 157 V CB 0.490 32.360 31.823 0.077 0.000 0.967 157 V HN 0.803 nan 8.190 nan 0.000 0.479 158 L N 3.454 124.765 121.223 0.146 0.000 2.609 158 L HA 0.353 4.693 4.340 -0.000 0.000 0.230 158 L C 0.735 177.656 176.870 0.086 0.000 1.087 158 L CA 0.461 55.373 54.840 0.121 0.000 0.874 158 L CB 0.372 42.503 42.059 0.119 0.000 1.114 158 L HN 0.667 nan 8.230 nan 0.000 0.488 159 Q N -0.613 119.239 119.800 0.087 0.000 2.462 159 Q HA 0.364 4.704 4.340 -0.000 0.000 0.285 159 Q C -1.429 174.614 176.000 0.072 0.000 1.035 159 Q CA -0.202 55.642 55.803 0.069 0.000 0.799 159 Q CB 3.452 32.226 28.738 0.061 0.000 1.452 159 Q HN -0.113 nan 8.270 nan 0.000 0.404 160 T N 0.930 115.520 114.554 0.060 0.000 2.906 160 T HA 0.748 5.098 4.350 -0.000 0.000 0.295 160 T C -1.936 172.795 174.700 0.053 0.000 1.075 160 T CA -0.438 61.700 62.100 0.063 0.000 1.005 160 T CB 1.234 70.140 68.868 0.063 0.000 1.136 160 T HN 0.648 nan 8.240 nan 0.000 0.498 161 K N 1.687 122.120 120.400 0.055 0.000 2.607 161 K HA 0.523 4.843 4.320 -0.000 0.000 0.287 161 K C -1.555 175.076 176.600 0.050 0.000 0.996 161 K CA -1.144 55.169 56.287 0.045 0.000 0.876 161 K CB 0.914 33.434 32.500 0.034 0.000 1.496 161 K HN 0.379 nan 8.250 nan 0.000 0.415 162 N N 0.203 118.929 118.700 0.042 0.000 2.487 162 N HA 0.400 5.140 4.740 -0.000 0.000 0.292 162 N C -0.765 174.766 175.510 0.034 0.000 1.108 162 N CA -0.419 52.657 53.050 0.044 0.000 0.956 162 N CB 1.738 40.248 38.487 0.038 0.000 1.176 162 N HN 0.739 nan 8.380 nan 0.000 0.484 163 A N 0.558 123.400 122.820 0.037 0.000 2.340 163 A HA 0.671 4.991 4.320 -0.000 0.000 0.268 163 A C 0.036 177.632 177.584 0.019 0.000 1.100 163 A CA -0.432 51.621 52.037 0.027 0.000 0.803 163 A CB 0.201 19.221 19.000 0.032 0.000 1.043 163 A HN 0.700 nan 8.150 nan 0.000 0.488 164 A N 0.825 123.653 122.820 0.013 0.000 2.311 164 A HA 0.762 5.082 4.320 -0.000 0.000 0.334 164 A C 0.508 178.097 177.584 0.008 0.000 1.139 164 A CA 0.171 52.214 52.037 0.009 0.000 0.830 164 A CB 0.226 19.230 19.000 0.006 0.000 1.234 164 A HN 1.533 nan 8.150 nan 0.000 0.483 165 E N 0.000 120.204 120.200 0.006 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.403 56.400 0.005 0.000 0.976 165 E CB 0.000 29.703 29.700 0.004 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440