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 2is3_1_B DATA FIRST_RESID 7 DATA SEQUENCE LTGLCDRFRG FYPVVIDVET XXXXXXXXXX LEIAAITLKX DEQGWLXPDT DATA SEQUENCE TLHFHVEPXX XXXXXXXXXX XXXXXXXXXX XGAVSEYEAL HEIFKVVRKG DATA SEQUENCE IKASGCNRAI XVAHNANFDH SFXXAAAERA SLKRNPFHPF ATFDTAALAG DATA SEQUENCE LALGQTVLSK ACQTAGXDFD STQAHSALYD TERTAVLFCE IVNRWKRLGG DATA SEQUENCE WPLSA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.900 176.870 0.049 0.000 1.165 7 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 7 L CB 0.000 42.059 42.059 0.001 0.000 0.961 8 T N 1.706 116.270 114.554 0.018 0.000 3.317 8 T HA 0.702 5.052 4.350 0.000 0.000 0.361 8 T C -0.031 174.667 174.700 -0.002 0.000 1.499 8 T CA -0.482 61.610 62.100 -0.013 0.000 1.529 8 T CB 1.188 70.031 68.868 -0.042 0.000 0.997 8 T HN 0.917 nan 8.240 nan 0.000 0.624 9 G N 0.871 109.673 108.800 0.002 0.000 2.380 9 G HA2 0.304 4.264 3.960 0.000 0.000 0.305 9 G HA3 0.304 4.264 3.960 0.000 0.000 0.305 9 G C 0.326 175.239 174.900 0.021 0.000 1.672 9 G CA -0.946 44.164 45.100 0.017 0.000 0.904 9 G HN 0.458 nan 8.290 nan 0.000 0.686 10 L N 0.807 122.057 121.223 0.045 0.000 2.085 10 L HA -0.293 4.047 4.340 0.000 0.000 0.218 10 L C 3.207 180.138 176.870 0.101 0.000 1.080 10 L CA 2.645 57.533 54.840 0.079 0.000 0.776 10 L CB -0.468 41.670 42.059 0.132 0.000 0.891 10 L HN 0.879 nan 8.230 nan 0.000 0.437 11 C N -2.249 117.112 119.300 0.100 0.000 2.449 11 C HA -0.033 4.427 4.460 0.000 0.000 0.283 11 C C 1.865 176.896 174.990 0.068 0.000 1.453 11 C CA -0.168 58.906 59.018 0.094 0.000 1.779 11 C CB -1.038 26.747 27.740 0.076 0.000 1.779 11 C HN 0.495 nan 8.230 nan 0.000 0.546 12 D N 0.890 121.323 120.400 0.056 0.000 2.277 12 D HA -0.028 4.612 4.640 0.000 0.000 0.209 12 D C 2.300 178.650 176.300 0.083 0.000 0.970 12 D CA 0.683 54.739 54.000 0.094 0.000 0.874 12 D CB -0.282 40.593 40.800 0.124 0.000 0.982 12 D HN 0.386 nan 8.370 nan 0.000 0.504 13 R N 0.256 120.655 120.500 -0.167 0.000 2.090 13 R HA 0.015 4.356 4.340 0.000 0.000 0.228 13 R C 0.632 176.412 176.300 -0.867 0.000 1.110 13 R CA 0.950 56.591 56.100 -0.766 0.000 0.973 13 R CB -0.270 29.343 30.300 -1.146 0.000 0.869 13 R HN 0.074 nan 8.270 nan 0.000 0.440 14 F N -0.582 119.389 119.950 0.035 0.000 2.749 14 F HA 0.348 4.875 4.527 0.000 0.000 0.380 14 F C 0.220 176.084 175.800 0.108 0.000 1.365 14 F CA -0.834 57.262 58.000 0.160 0.000 1.186 14 F CB 0.670 39.888 39.000 0.363 0.000 1.080 14 F HN -0.142 nan 8.300 nan 0.000 0.513 15 R N 1.182 121.772 120.500 0.150 0.000 3.741 15 R HA -0.239 4.101 4.340 0.000 0.000 0.292 15 R C 1.076 177.315 176.300 -0.102 0.000 1.176 15 R CA 0.984 57.093 56.100 0.015 0.000 0.794 15 R CB -1.583 28.699 30.300 -0.030 0.000 1.213 15 R HN 0.913 nan 8.270 nan 0.000 0.494 16 G N -3.042 105.763 108.800 0.009 0.000 2.179 16 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 16 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 16 G C 0.342 175.273 174.900 0.052 0.000 0.990 16 G CA -0.103 44.996 45.100 -0.002 0.000 0.646 16 G HN 0.319 nan 8.290 nan 0.000 0.517 17 F N -0.048 119.979 119.950 0.128 0.000 2.459 17 F HA 0.509 5.036 4.527 0.000 0.000 0.346 17 F C 0.658 176.544 175.800 0.142 0.000 1.128 17 F CA -0.872 57.164 58.000 0.061 0.000 1.268 17 F CB 0.635 39.600 39.000 -0.058 0.000 1.161 17 F HN 0.122 nan 8.300 nan 0.000 0.583 18 Y N 6.095 126.495 120.300 0.168 0.000 2.478 18 Y HA 0.351 4.901 4.550 0.000 0.000 0.329 18 Y C -2.436 173.433 175.900 -0.051 0.000 0.967 18 Y CA -3.069 55.069 58.100 0.062 0.000 1.255 18 Y CB 0.632 39.078 38.460 -0.023 0.000 1.103 18 Y HN 0.203 nan 8.280 nan 0.000 0.497 19 P HA 0.147 nan 4.420 nan 0.000 0.281 19 P C -1.193 175.960 177.300 -0.245 0.000 1.252 19 P CA 0.042 62.985 63.100 -0.262 0.000 0.778 19 P CB 1.894 33.468 31.700 -0.211 0.000 0.895 20 V N 4.549 124.406 119.914 -0.095 0.000 2.409 20 V HA 0.167 4.287 4.120 0.000 0.000 0.290 20 V C 0.363 176.483 176.094 0.043 0.000 1.017 20 V CA -0.876 61.461 62.300 0.062 0.000 0.841 20 V CB 1.982 33.990 31.823 0.308 0.000 1.003 20 V HN 0.261 nan 8.190 nan 0.000 0.426 21 V N 6.582 126.485 119.914 -0.018 0.000 2.614 21 V HA 0.448 4.568 4.120 0.000 0.000 0.291 21 V C 0.012 176.121 176.094 0.024 0.000 1.049 21 V CA 0.087 62.358 62.300 -0.048 0.000 1.038 21 V CB 1.267 33.057 31.823 -0.054 0.000 0.980 21 V HN 0.686 nan 8.190 nan 0.000 0.481 22 I N 3.566 124.146 120.570 0.016 0.000 2.656 22 I HA 0.462 4.632 4.170 0.000 0.000 0.292 22 I C -1.268 174.868 176.117 0.031 0.000 1.144 22 I CA -0.408 60.912 61.300 0.034 0.000 1.038 22 I CB 2.482 40.491 38.000 0.016 0.000 1.244 22 I HN 0.616 nan 8.210 nan 0.000 0.420 23 D N 4.513 124.934 120.400 0.034 0.000 2.738 23 D HA 0.653 5.293 4.640 0.000 0.000 0.237 23 D C -1.512 174.802 176.300 0.023 0.000 1.123 23 D CA -0.239 53.780 54.000 0.032 0.000 0.856 23 D CB 2.523 43.336 40.800 0.021 0.000 1.552 23 D HN 0.097 nan 8.370 nan 0.000 0.480 24 V N 2.910 122.822 119.914 -0.003 0.000 2.715 24 V HA 0.633 4.753 4.120 0.000 0.000 0.310 24 V C -0.313 175.720 176.094 -0.101 0.000 1.054 24 V CA -0.675 61.578 62.300 -0.078 0.000 0.928 24 V CB 1.916 33.624 31.823 -0.191 0.000 1.007 24 V HN 0.538 nan 8.190 nan 0.000 0.437 25 E N 1.318 121.451 120.200 -0.111 0.000 2.408 25 E HA 0.710 5.060 4.350 0.000 0.000 0.275 25 E C -1.036 175.507 176.600 -0.095 0.000 0.935 25 E CA -0.482 55.873 56.400 -0.076 0.000 0.775 25 E CB 2.684 32.385 29.700 0.000 0.000 1.277 25 E HN 0.736 nan 8.360 nan 0.000 0.455 38 E N 5.014 125.221 120.200 0.011 0.000 2.308 38 E HA 0.721 5.071 4.350 0.000 0.000 0.275 38 E C -1.880 174.723 176.600 0.005 0.000 0.890 38 E CA -0.718 55.678 56.400 -0.007 0.000 0.754 38 E CB 2.464 32.170 29.700 0.010 0.000 1.207 38 E HN 0.706 nan 8.360 nan 0.000 0.426 39 I N 1.990 122.592 120.570 0.052 0.000 2.656 39 I HA 0.801 4.971 4.170 0.000 0.000 0.292 39 I C -1.995 174.230 176.117 0.180 0.000 1.144 39 I CA -0.436 60.927 61.300 0.105 0.000 1.038 39 I CB 1.792 39.867 38.000 0.125 0.000 1.244 39 I HN 0.615 nan 8.210 nan 0.000 0.420 40 A N 5.501 128.400 122.820 0.132 0.000 2.414 40 A HA 0.989 5.309 4.320 0.000 0.000 0.306 40 A C -1.262 176.379 177.584 0.096 0.000 1.054 40 A CA -0.279 51.829 52.037 0.119 0.000 0.724 40 A CB 1.775 20.787 19.000 0.020 0.000 1.267 40 A HN 1.274 nan 8.150 nan 0.000 0.418 41 A N 1.599 124.483 122.820 0.107 0.000 2.427 41 A HA 0.767 5.087 4.320 0.000 0.000 0.298 41 A C -1.143 176.500 177.584 0.099 0.000 1.036 41 A CA -0.268 51.842 52.037 0.121 0.000 0.701 41 A CB 0.823 19.937 19.000 0.190 0.000 1.250 41 A HN 0.768 nan 8.150 nan 0.000 0.412 42 I N 2.311 122.930 120.570 0.083 0.000 2.466 42 I HA 0.399 4.569 4.170 0.000 0.000 0.289 42 I C 0.549 176.714 176.117 0.080 0.000 1.026 42 I CA -0.460 60.882 61.300 0.070 0.000 1.078 42 I CB 2.587 40.609 38.000 0.037 0.000 1.249 42 I HN 0.795 nan 8.210 nan 0.000 0.429 43 T N 4.647 119.263 114.554 0.103 0.000 2.918 43 T HA 0.744 5.094 4.350 0.000 0.000 0.283 43 T C -0.263 174.453 174.700 0.026 0.000 1.001 43 T CA -0.693 61.460 62.100 0.089 0.000 1.041 43 T CB 1.343 70.349 68.868 0.231 0.000 1.028 43 T HN 0.327 nan 8.240 nan 0.000 0.511 44 L N 1.111 122.283 121.223 -0.086 0.000 2.313 44 L HA 0.771 5.111 4.340 0.000 0.000 0.268 44 L C 0.143 176.990 176.870 -0.038 0.000 1.010 44 L CA -1.276 53.543 54.840 -0.034 0.000 0.814 44 L CB 1.847 43.908 42.059 0.002 0.000 1.304 44 L HN 0.946 nan 8.230 nan 0.000 0.441 48 E N -0.210 120.032 120.200 0.070 0.000 2.197 48 E HA -0.266 4.084 4.350 0.000 0.000 0.205 48 E C 1.074 177.683 176.600 0.015 0.000 1.029 48 E CA 1.896 58.322 56.400 0.043 0.000 0.828 48 E CB -0.180 29.550 29.700 0.050 0.000 0.737 48 E HN 0.597 nan 8.360 nan 0.000 0.464 49 Q N -1.297 118.517 119.800 0.024 0.000 2.319 49 Q HA 0.278 4.618 4.340 0.000 0.000 0.202 49 Q C 0.715 176.523 176.000 -0.320 0.000 0.896 49 Q CA 0.442 56.202 55.803 -0.071 0.000 0.942 49 Q CB 1.081 29.856 28.738 0.062 0.000 1.083 49 Q HN 0.320 nan 8.270 nan 0.000 0.510 50 G N 0.474 109.130 108.800 -0.239 0.000 2.203 50 G HA2 -0.206 3.754 3.960 0.000 0.000 0.231 50 G HA3 -0.206 3.754 3.960 0.000 0.000 0.231 50 G C -0.835 173.810 174.900 -0.425 0.000 1.058 50 G CA -0.600 44.321 45.100 -0.297 0.000 0.781 50 G HN 0.261 nan 8.290 nan 0.000 0.496 51 W N -0.903 120.404 121.300 0.011 0.000 2.438 51 W HA 0.757 5.417 4.660 0.000 0.000 0.324 51 W C 0.513 177.036 176.519 0.006 0.000 1.119 51 W CA -1.309 56.038 57.345 0.003 0.000 1.221 51 W CB 0.967 30.431 29.460 0.006 0.000 1.253 51 W HN 0.190 nan 8.180 nan 0.000 0.555 55 D N -0.169 120.269 120.400 0.064 0.000 2.844 55 D HA 0.151 4.791 4.640 0.000 0.000 0.271 55 D C -0.141 176.203 176.300 0.072 0.000 1.386 55 D CA 1.007 55.052 54.000 0.075 0.000 1.053 55 D CB 0.377 41.235 40.800 0.097 0.000 1.107 55 D HN 0.309 nan 8.370 nan 0.000 0.395 56 T N 0.137 114.742 114.554 0.084 0.000 2.797 56 T HA 0.534 4.884 4.350 0.000 0.000 0.279 56 T C -0.703 174.037 174.700 0.067 0.000 0.991 56 T CA -0.496 61.650 62.100 0.077 0.000 0.979 56 T CB 1.718 70.643 68.868 0.094 0.000 0.943 56 T HN -0.054 nan 8.240 nan 0.000 0.444 57 T N 4.229 118.809 114.554 0.044 0.000 2.829 57 T HA 0.662 5.012 4.350 0.000 0.000 0.282 57 T C -0.482 174.230 174.700 0.019 0.000 0.990 57 T CA -0.537 61.580 62.100 0.030 0.000 1.028 57 T CB 0.397 69.269 68.868 0.006 0.000 0.951 57 T HN 0.306 nan 8.240 nan 0.000 0.460 58 L N 2.874 124.110 121.223 0.021 0.000 2.401 58 L HA 0.549 4.889 4.340 0.000 0.000 0.266 58 L C -0.533 176.303 176.870 -0.056 0.000 0.991 58 L CA -0.894 53.918 54.840 -0.046 0.000 0.818 58 L CB 2.327 44.422 42.059 0.060 0.000 1.321 58 L HN 0.696 nan 8.230 nan 0.000 0.413 59 H N 2.778 121.577 119.070 -0.452 0.000 2.856 59 H HA 0.557 5.113 4.556 0.000 0.000 0.355 59 H C -2.037 172.919 175.328 -0.620 0.000 1.079 59 H CA -0.475 55.356 56.048 -0.362 0.000 1.240 59 H CB 2.031 31.654 29.762 -0.232 0.000 1.701 59 H HN 0.432 nan 8.280 nan 0.000 0.527 60 F N 2.697 122.430 119.950 -0.361 0.000 2.601 60 F HA 0.286 4.813 4.527 0.000 0.000 0.309 60 F C -0.289 175.213 175.800 -0.497 0.000 1.089 60 F CA -0.833 56.941 58.000 -0.376 0.000 0.940 60 F CB 1.931 40.850 39.000 -0.136 0.000 1.273 60 F HN 0.508 nan 8.300 nan 0.000 0.450 61 H N 2.313 121.379 119.070 -0.007 0.000 2.488 61 H HA 0.583 5.139 4.556 0.000 0.000 0.322 61 H C -0.801 174.562 175.328 0.060 0.000 1.078 61 H CA -0.529 55.530 56.048 0.019 0.000 1.260 61 H CB 1.834 31.588 29.762 -0.013 0.000 1.425 61 H HN 0.445 nan 8.280 nan 0.000 0.471 62 V N 1.107 121.104 119.914 0.138 0.000 2.540 62 V HA 0.306 4.426 4.120 0.000 0.000 0.302 62 V C 0.219 176.362 176.094 0.081 0.000 1.035 62 V CA -1.194 61.158 62.300 0.087 0.000 0.873 62 V CB 1.981 33.839 31.823 0.057 0.000 0.992 62 V HN 0.792 nan 8.190 nan 0.000 0.428 63 E N 4.937 125.172 120.200 0.059 0.000 2.180 63 E HA 0.569 4.919 4.350 0.000 0.000 0.283 63 E C -2.412 174.217 176.600 0.048 0.000 1.061 63 E CA -1.269 55.160 56.400 0.049 0.000 0.861 63 E CB 0.730 30.450 29.700 0.034 0.000 1.056 63 E HN 0.692 nan 8.360 nan 0.000 0.407 89 A N 2.043 124.893 122.820 0.051 0.000 2.289 89 A HA 0.809 5.129 4.320 0.000 0.000 0.298 89 A C 0.935 178.568 177.584 0.082 0.000 1.208 89 A CA -0.088 52.008 52.037 0.097 0.000 0.845 89 A CB 0.725 19.774 19.000 0.081 0.000 1.125 89 A HN 2.053 nan 8.150 nan 0.000 0.517 90 V N 1.747 121.723 119.914 0.103 0.000 3.336 90 V HA 0.688 4.808 4.120 0.000 0.000 0.304 90 V C 0.704 176.795 176.094 -0.005 0.000 1.073 90 V CA -0.054 62.269 62.300 0.039 0.000 1.074 90 V CB 0.964 32.788 31.823 0.000 0.000 1.161 90 V HN 1.259 nan 8.190 nan 0.000 0.460 91 S N -0.143 115.539 115.700 -0.030 0.000 2.603 91 S HA 0.236 4.706 4.470 0.000 0.000 0.268 91 S C 0.909 175.469 174.600 -0.066 0.000 1.317 91 S CA 0.493 58.681 58.200 -0.020 0.000 1.012 91 S CB 0.973 64.179 63.200 0.011 0.000 0.926 91 S HN 0.964 nan 8.310 nan 0.000 0.539 92 E N 0.425 120.603 120.200 -0.036 0.000 2.085 92 E HA -0.228 4.122 4.350 0.000 0.000 0.194 92 E C 1.611 178.139 176.600 -0.121 0.000 0.994 92 E CA 1.526 57.884 56.400 -0.070 0.000 0.801 92 E CB -0.313 29.366 29.700 -0.035 0.000 0.743 92 E HN 0.858 nan 8.360 nan 0.000 0.453 93 Y N 1.567 121.774 120.300 -0.156 0.000 2.081 93 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 93 Y C 2.252 178.035 175.900 -0.194 0.000 1.163 93 Y CA 2.421 60.424 58.100 -0.161 0.000 1.135 93 Y CB -0.319 38.067 38.460 -0.123 0.000 0.970 93 Y HN 0.098 nan 8.280 nan 0.000 0.498 94 E N -0.089 120.014 120.200 -0.160 0.000 2.023 94 E HA -0.284 4.066 4.350 0.000 0.000 0.196 94 E C 2.336 178.599 176.600 -0.563 0.000 1.003 94 E CA 1.354 57.575 56.400 -0.297 0.000 0.809 94 E CB -0.455 29.133 29.700 -0.188 0.000 0.755 94 E HN 0.567 nan 8.360 nan 0.000 0.449 95 A N 1.131 123.519 122.820 -0.720 0.000 1.873 95 A HA -0.228 4.092 4.320 0.000 0.000 0.218 95 A C 2.275 179.456 177.584 -0.671 0.000 1.193 95 A CA 1.736 53.106 52.037 -1.111 0.000 0.629 95 A CB -0.926 17.638 19.000 -0.726 0.000 0.826 95 A HN 0.347 nan 8.150 nan 0.000 0.447 96 L N -1.690 119.177 121.223 -0.593 0.000 2.017 96 L HA -0.205 4.135 4.340 0.000 0.000 0.208 96 L C 2.780 179.126 176.870 -0.873 0.000 1.073 96 L CA 1.687 56.051 54.840 -0.794 0.000 0.745 96 L CB -0.842 40.689 42.059 -0.880 0.000 0.894 96 L HN 0.647 nan 8.230 nan 0.000 0.432 97 H N 0.565 119.127 119.070 -0.847 0.000 2.319 97 H HA -0.197 4.359 4.556 0.000 0.000 0.297 97 H C 2.050 177.210 175.328 -0.281 0.000 1.097 97 H CA 1.872 57.544 56.048 -0.626 0.000 1.285 97 H CB 0.283 29.511 29.762 -0.890 0.000 1.368 97 H HN 0.301 nan 8.280 nan 0.000 0.495 98 E N 0.615 120.747 120.200 -0.112 0.000 2.047 98 E HA -0.103 4.247 4.350 0.000 0.000 0.191 98 E C 2.744 179.393 176.600 0.082 0.000 0.987 98 E CA 0.757 57.185 56.400 0.048 0.000 0.799 98 E CB -0.289 29.499 29.700 0.146 0.000 0.752 98 E HN 0.569 nan 8.360 nan 0.000 0.449 99 I N 0.457 121.073 120.570 0.075 0.000 2.099 99 I HA -0.282 3.888 4.170 0.000 0.000 0.239 99 I C 2.421 178.719 176.117 0.302 0.000 1.066 99 I CA 1.254 62.685 61.300 0.217 0.000 1.324 99 I CB -0.518 37.621 38.000 0.231 0.000 1.037 99 I HN 0.029 nan 8.210 nan 0.000 0.401 100 F N 0.933 120.887 119.950 0.007 0.000 2.085 100 F HA -0.369 4.158 4.527 0.000 0.000 0.299 100 F C 2.757 178.483 175.800 -0.124 0.000 1.096 100 F CA 1.254 59.227 58.000 -0.045 0.000 1.227 100 F CB -0.429 38.503 39.000 -0.114 0.000 0.983 100 F HN 0.082 nan 8.300 nan 0.000 0.482 101 K N 0.664 121.072 120.400 0.013 0.000 2.063 101 K HA -0.184 4.136 4.320 0.000 0.000 0.208 101 K C 1.880 178.475 176.600 -0.008 0.000 1.048 101 K CA 1.530 57.777 56.287 -0.067 0.000 0.928 101 K CB -0.272 32.166 32.500 -0.104 0.000 0.713 101 K HN 0.101 nan 8.250 nan 0.000 0.442 102 V N 0.517 120.460 119.914 0.048 0.000 2.323 102 V HA -0.204 3.916 4.120 0.000 0.000 0.244 102 V C 2.343 178.438 176.094 0.002 0.000 1.041 102 V CA 1.337 63.669 62.300 0.054 0.000 1.025 102 V CB -0.055 31.834 31.823 0.111 0.000 0.656 102 V HN 0.126 nan 8.190 nan 0.000 0.451 103 V N -0.122 119.797 119.914 0.007 0.000 2.255 103 V HA -0.301 3.819 4.120 0.000 0.000 0.247 103 V C 2.563 178.458 176.094 -0.332 0.000 1.051 103 V CA 2.434 64.649 62.300 -0.143 0.000 1.018 103 V CB -0.795 30.957 31.823 -0.119 0.000 0.641 103 V HN 0.456 nan 8.190 nan 0.000 0.445 104 R N 0.006 120.373 120.500 -0.221 0.000 2.103 104 R HA -0.275 4.065 4.340 0.000 0.000 0.242 104 R C 2.444 178.620 176.300 -0.207 0.000 1.142 104 R CA 2.407 58.374 56.100 -0.221 0.000 0.960 104 R CB -0.261 29.952 30.300 -0.144 0.000 0.858 104 R HN 0.538 nan 8.270 nan 0.000 0.439 105 K N -0.839 119.473 120.400 -0.146 0.000 2.001 105 K HA -0.091 4.229 4.320 0.000 0.000 0.208 105 K C 2.018 178.535 176.600 -0.139 0.000 1.048 105 K CA 1.673 57.898 56.287 -0.103 0.000 0.932 105 K CB -0.463 32.011 32.500 -0.043 0.000 0.715 105 K HN 0.276 nan 8.250 nan 0.000 0.437 106 G N 1.412 110.102 108.800 -0.183 0.000 2.469 106 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 106 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 106 G C 1.509 176.155 174.900 -0.423 0.000 1.150 106 G CA 1.230 46.210 45.100 -0.199 0.000 0.763 106 G HN 0.309 nan 8.290 nan 0.000 0.561 107 I N 0.415 120.523 120.570 -0.769 0.000 2.099 107 I HA -0.191 3.979 4.170 0.000 0.000 0.239 107 I C 2.730 178.729 176.117 -0.197 0.000 1.066 107 I CA 1.823 62.797 61.300 -0.543 0.000 1.324 107 I CB -0.171 37.550 38.000 -0.464 0.000 1.037 107 I HN 0.163 nan 8.210 nan 0.000 0.401 108 K N 1.036 121.335 120.400 -0.168 0.000 2.103 108 K HA -0.208 4.112 4.320 0.000 0.000 0.207 108 K C 2.088 178.662 176.600 -0.044 0.000 1.048 108 K CA 1.574 57.809 56.287 -0.086 0.000 0.930 108 K CB -0.135 32.319 32.500 -0.076 0.000 0.716 108 K HN 0.336 nan 8.250 nan 0.000 0.444 109 A N 0.550 123.348 122.820 -0.038 0.000 2.015 109 A HA -0.090 4.230 4.320 0.000 0.000 0.219 109 A C 1.839 179.446 177.584 0.038 0.000 1.163 109 A CA 1.753 53.794 52.037 0.007 0.000 0.646 109 A CB -0.292 18.721 19.000 0.022 0.000 0.806 109 A HN 0.491 nan 8.150 nan 0.000 0.448 110 S N -2.173 113.562 115.700 0.059 0.000 2.568 110 S HA 0.423 4.893 4.470 0.000 0.000 0.232 110 S C 1.174 175.825 174.600 0.085 0.000 0.975 110 S CA 0.818 59.082 58.200 0.107 0.000 0.949 110 S CB -0.276 63.056 63.200 0.220 0.000 0.829 110 S HN 1.810 nan 8.310 nan 0.000 0.479 111 G N 0.750 109.576 108.800 0.044 0.000 2.258 111 G HA2 -0.290 3.670 3.960 0.000 0.000 0.274 111 G HA3 -0.290 3.670 3.960 0.000 0.000 0.274 111 G C 0.341 175.267 174.900 0.044 0.000 1.021 111 G CA 0.193 45.312 45.100 0.031 0.000 0.798 111 G HN 0.655 nan 8.290 nan 0.000 0.507 112 C N -0.168 119.170 119.300 0.064 0.000 2.396 112 C HA 0.601 5.061 4.460 0.000 0.000 0.359 112 C C 1.829 176.831 174.990 0.021 0.000 1.307 112 C CA 0.036 59.103 59.018 0.083 0.000 2.392 112 C CB 1.401 29.261 27.740 0.199 0.000 2.245 112 C HN 0.744 nan 8.230 nan 0.000 0.615 113 N N -0.121 118.591 118.700 0.019 0.000 2.445 113 N HA 0.096 4.836 4.740 0.000 0.000 0.204 113 N C 0.118 175.628 175.510 -0.000 0.000 1.098 113 N CA 0.260 53.302 53.050 -0.014 0.000 0.859 113 N CB 0.520 38.984 38.487 -0.038 0.000 1.249 113 N HN 0.625 nan 8.380 nan 0.000 0.462 114 R N 0.034 120.584 120.500 0.083 0.000 2.740 114 R HA 0.599 4.939 4.340 0.000 0.000 0.273 114 R C -1.182 175.188 176.300 0.117 0.000 0.998 114 R CA -0.692 55.467 56.100 0.098 0.000 0.900 114 R CB 2.223 32.668 30.300 0.241 0.000 1.223 114 R HN 0.172 nan 8.270 nan 0.000 0.466 115 A N 2.496 125.221 122.820 -0.158 0.000 2.388 115 A HA 0.486 4.806 4.320 0.000 0.000 0.257 115 A C -0.141 177.222 177.584 -0.368 0.000 1.095 115 A CA -0.202 51.629 52.037 -0.344 0.000 0.791 115 A CB 0.373 18.782 19.000 -0.985 0.000 1.029 115 A HN 0.703 nan 8.150 nan 0.000 0.489 119 A N 2.640 125.415 122.820 -0.074 0.000 2.610 119 A HA 0.847 5.167 4.320 0.000 0.000 0.291 119 A C -1.695 175.919 177.584 0.049 0.000 1.086 119 A CA -0.666 51.375 52.037 0.007 0.000 0.677 119 A CB 1.645 20.661 19.000 0.027 0.000 1.278 119 A HN 1.163 nan 8.150 nan 0.000 0.414 120 H N 1.895 120.966 119.070 0.002 0.000 2.652 120 H HA 0.425 4.981 4.556 0.000 0.000 0.298 120 H C 0.109 175.446 175.328 0.015 0.000 1.076 120 H CA 0.537 56.589 56.048 0.007 0.000 1.360 120 H CB 0.178 29.952 29.762 0.020 0.000 1.421 120 H HN 0.618 nan 8.280 nan 0.000 0.464 121 N N 3.277 121.819 118.700 -0.264 0.000 2.714 121 N HA -0.220 4.520 4.740 0.000 0.000 0.253 121 N C 0.837 176.246 175.510 -0.169 0.000 1.024 121 N CA 0.694 53.605 53.050 -0.232 0.000 0.726 121 N CB -1.042 37.359 38.487 -0.143 0.000 0.908 121 N HN 0.773 nan 8.380 nan 0.000 0.542 122 A N 1.379 124.123 122.820 -0.126 0.000 1.986 122 A HA -0.270 4.050 4.320 0.000 0.000 0.220 122 A C 2.059 179.637 177.584 -0.010 0.000 1.171 122 A CA 1.832 53.842 52.037 -0.045 0.000 0.640 122 A CB -0.333 18.627 19.000 -0.067 0.000 0.811 122 A HN 0.769 nan 8.150 nan 0.000 0.451 123 N N -0.552 118.079 118.700 -0.114 0.000 2.289 123 N HA -0.188 4.552 4.740 0.000 0.000 0.184 123 N C 1.720 177.307 175.510 0.128 0.000 1.016 123 N CA 1.529 54.557 53.050 -0.037 0.000 0.872 123 N CB -0.742 37.664 38.487 -0.134 0.000 0.973 123 N HN 0.613 nan 8.380 nan 0.000 0.433 124 F N 1.742 121.734 119.950 0.070 0.000 2.026 124 F HA -0.176 4.351 4.527 0.000 0.000 0.296 124 F C 2.349 178.209 175.800 0.101 0.000 1.133 124 F CA 0.972 59.017 58.000 0.074 0.000 1.188 124 F CB -0.128 38.900 39.000 0.046 0.000 0.968 124 F HN -0.016 nan 8.300 nan 0.000 0.476 125 D N -0.901 119.683 120.400 0.305 0.000 2.097 125 D HA -0.226 4.414 4.640 0.000 0.000 0.195 125 D C 2.058 178.474 176.300 0.193 0.000 0.989 125 D CA 1.337 55.461 54.000 0.206 0.000 0.827 125 D CB -0.955 39.926 40.800 0.136 0.000 0.966 125 D HN 0.349 nan 8.370 nan 0.000 0.456 126 H N 0.984 120.094 119.070 0.066 0.000 2.353 126 H HA -0.090 4.466 4.556 0.000 0.000 0.298 126 H C 1.935 177.295 175.328 0.053 0.000 1.103 126 H CA 1.611 57.666 56.048 0.012 0.000 1.293 126 H CB 0.238 29.994 29.762 -0.010 0.000 1.372 126 H HN -0.027 nan 8.280 nan 0.000 0.501 127 S N 0.474 116.296 115.700 0.204 0.000 2.353 127 S HA -0.118 4.352 4.470 0.000 0.000 0.222 127 S C 1.033 175.677 174.600 0.073 0.000 1.035 127 S CA 0.754 59.041 58.200 0.145 0.000 1.025 127 S CB -0.548 62.776 63.200 0.206 0.000 0.902 127 S HN 0.360 nan 8.310 nan 0.000 0.440 132 A N 0.730 123.284 122.820 -0.444 0.000 1.873 132 A HA 0.138 4.458 4.320 0.000 0.000 0.218 132 A C 2.464 179.913 177.584 -0.225 0.000 1.193 132 A CA 3.126 54.913 52.037 -0.416 0.000 0.629 132 A CB -1.284 17.356 19.000 -0.600 0.000 0.826 132 A HN 1.816 nan 8.150 nan 0.000 0.447 133 A N -0.753 121.966 122.820 -0.169 0.000 1.892 133 A HA -0.217 4.103 4.320 0.000 0.000 0.218 133 A C 2.002 179.582 177.584 -0.006 0.000 1.188 133 A CA 2.384 54.394 52.037 -0.044 0.000 0.631 133 A CB -0.545 18.532 19.000 0.129 0.000 0.822 133 A HN 0.558 nan 8.150 nan 0.000 0.447 134 E N -0.340 119.841 120.200 -0.031 0.000 2.015 134 E HA -0.171 4.179 4.350 0.000 0.000 0.191 134 E C 2.202 178.789 176.600 -0.021 0.000 0.991 134 E CA 1.483 57.875 56.400 -0.015 0.000 0.802 134 E CB -0.318 29.365 29.700 -0.029 0.000 0.759 134 E HN 0.529 nan 8.360 nan 0.000 0.447 135 R N -0.302 120.166 120.500 -0.055 0.000 2.154 135 R HA -0.138 4.202 4.340 0.000 0.000 0.248 135 R C 1.315 177.600 176.300 -0.026 0.000 1.155 135 R CA 1.585 57.654 56.100 -0.051 0.000 0.979 135 R CB -0.315 29.933 30.300 -0.088 0.000 0.869 135 R HN 0.185 nan 8.270 nan 0.000 0.452 136 A N 0.007 122.820 122.820 -0.012 0.000 2.415 136 A HA 0.186 4.506 4.320 0.000 0.000 0.248 136 A C 0.041 177.698 177.584 0.122 0.000 1.299 136 A CA 0.275 52.345 52.037 0.056 0.000 0.899 136 A CB 0.136 19.178 19.000 0.071 0.000 0.997 136 A HN 0.326 nan 8.150 nan 0.000 0.506 137 S N -0.777 114.963 115.700 0.067 0.000 3.310 137 S HA -0.167 4.303 4.470 0.000 0.000 0.381 137 S C -0.221 174.472 174.600 0.154 0.000 0.908 137 S CA 0.551 58.797 58.200 0.077 0.000 1.333 137 S CB -1.769 61.451 63.200 0.035 0.000 0.931 137 S HN 0.534 nan 8.310 nan 0.000 0.570 138 L N 1.613 122.931 121.223 0.159 0.000 2.265 138 L HA 0.303 4.643 4.340 0.000 0.000 0.289 138 L C 1.446 178.423 176.870 0.177 0.000 1.033 138 L CA -0.723 54.245 54.840 0.213 0.000 0.814 138 L CB 1.008 43.188 42.059 0.202 0.000 1.203 138 L HN 0.286 nan 8.230 nan 0.000 0.423 139 K N 2.347 122.851 120.400 0.172 0.000 1.987 139 K HA -0.106 4.214 4.320 0.000 0.000 0.216 139 K C 0.423 177.072 176.600 0.083 0.000 1.051 139 K CA 1.598 57.953 56.287 0.113 0.000 0.942 139 K CB -0.019 32.546 32.500 0.108 0.000 0.722 139 K HN 0.428 nan 8.250 nan 0.000 0.444 140 R N 1.721 122.271 120.500 0.083 0.000 3.050 140 R HA 0.149 4.489 4.340 0.000 0.000 0.275 140 R C -0.737 175.522 176.300 -0.069 0.000 1.373 140 R CA -0.451 55.654 56.100 0.008 0.000 1.612 140 R CB 0.267 30.561 30.300 -0.011 0.000 1.218 140 R HN 0.115 nan 8.270 nan 0.000 0.621 141 N N 2.910 121.556 118.700 -0.090 0.000 2.438 141 N HA 0.016 4.756 4.740 0.000 0.000 0.267 141 N C -1.319 173.971 175.510 -0.367 0.000 1.222 141 N CA -1.616 51.226 53.050 -0.346 0.000 0.930 141 N CB 1.046 39.449 38.487 -0.141 0.000 1.083 141 N HN 0.219 nan 8.380 nan 0.000 0.476 142 P HA -0.008 nan 4.420 nan 0.000 0.227 142 P C 0.043 177.093 177.300 -0.417 0.000 1.161 142 P CA 0.396 63.231 63.100 -0.442 0.000 0.788 142 P CB 0.117 31.480 31.700 -0.562 0.000 0.822 143 F N 0.941 120.681 119.950 -0.350 0.000 2.529 143 F HA 0.074 4.601 4.527 0.000 0.000 0.365 143 F C 1.752 177.477 175.800 -0.125 0.000 1.102 143 F CA -0.102 57.778 58.000 -0.199 0.000 1.271 143 F CB -0.161 38.727 39.000 -0.186 0.000 1.120 143 F HN 0.012 nan 8.300 nan 0.000 0.579 144 H N 5.389 124.438 119.070 -0.035 0.000 2.928 144 H HA 0.036 4.592 4.556 0.000 0.000 0.338 144 H C -1.777 173.547 175.328 -0.008 0.000 1.047 144 H CA -1.208 54.767 56.048 -0.122 0.000 1.435 144 H CB 1.391 30.935 29.762 -0.365 0.000 1.428 144 H HN 0.322 nan 8.280 nan 0.000 0.590 145 P HA -0.041 nan 4.420 nan 0.000 0.237 145 P C -0.037 177.437 177.300 0.290 0.000 1.178 145 P CA 0.955 64.034 63.100 -0.036 0.000 0.766 145 P CB -0.007 31.636 31.700 -0.095 0.000 0.876 146 F N -5.058 115.048 119.950 0.260 0.000 3.064 146 F HA 0.505 5.032 4.527 0.000 0.000 0.406 146 F C 0.047 175.776 175.800 -0.118 0.000 1.027 146 F CA -1.026 57.014 58.000 0.066 0.000 0.960 146 F CB -0.576 38.480 39.000 0.093 0.000 1.418 146 F HN -0.254 nan 8.300 nan 0.000 0.536 147 A N 2.056 124.690 122.820 -0.310 0.000 2.388 147 A HA 0.665 4.985 4.320 0.000 0.000 0.257 147 A C 0.262 177.505 177.584 -0.568 0.000 1.095 147 A CA 0.600 52.309 52.037 -0.548 0.000 0.791 147 A CB 0.064 18.319 19.000 -1.242 0.000 1.029 147 A HN 0.741 nan 8.150 nan 0.000 0.489 148 T N -0.024 114.258 114.554 -0.453 0.000 2.982 148 T HA 0.543 4.893 4.350 0.000 0.000 0.321 148 T C -0.888 173.671 174.700 -0.234 0.000 1.229 148 T CA -0.499 61.353 62.100 -0.414 0.000 1.044 148 T CB 0.406 69.081 68.868 -0.322 0.000 1.184 148 T HN 0.387 nan 8.240 nan 0.000 0.477 149 F N 2.881 122.658 119.950 -0.289 0.000 2.439 149 F HA 0.254 4.781 4.527 0.000 0.000 0.356 149 F C 0.857 176.541 175.800 -0.193 0.000 1.161 149 F CA -0.961 56.895 58.000 -0.240 0.000 1.151 149 F CB 0.568 39.374 39.000 -0.322 0.000 1.222 149 F HN 0.637 nan 8.300 nan 0.000 0.558 150 D N 2.946 123.369 120.400 0.040 0.000 2.339 150 D HA 0.015 4.655 4.640 0.000 0.000 0.241 150 D C 1.302 177.575 176.300 -0.046 0.000 1.183 150 D CA -0.267 53.703 54.000 -0.050 0.000 0.859 150 D CB 1.284 42.019 40.800 -0.108 0.000 1.067 150 D HN 0.566 nan 8.370 nan 0.000 0.484 151 T N 1.428 115.971 114.554 -0.017 0.000 2.915 151 T HA -0.113 4.237 4.350 0.000 0.000 0.269 151 T C 1.907 176.573 174.700 -0.056 0.000 1.071 151 T CA 0.810 62.947 62.100 0.062 0.000 1.132 151 T CB -0.248 68.755 68.868 0.226 0.000 0.878 151 T HN 0.335 nan 8.240 nan 0.000 0.479 152 A N 2.134 124.716 122.820 -0.396 0.000 1.892 152 A HA 0.157 4.477 4.320 0.000 0.000 0.218 152 A C 2.856 180.342 177.584 -0.164 0.000 1.188 152 A CA 2.265 54.045 52.037 -0.429 0.000 0.631 152 A CB -1.515 17.136 19.000 -0.583 0.000 0.822 152 A HN 0.788 nan 8.150 nan 0.000 0.447 153 A N -0.404 122.330 122.820 -0.144 0.000 1.873 153 A HA 0.016 4.336 4.320 0.000 0.000 0.215 153 A C 2.183 179.717 177.584 -0.083 0.000 1.186 153 A CA 1.432 53.410 52.037 -0.098 0.000 0.616 153 A CB -0.689 18.257 19.000 -0.091 0.000 0.823 153 A HN 0.478 nan 8.150 nan 0.000 0.442 154 L N -0.515 120.666 121.223 -0.071 0.000 2.042 154 L HA -0.248 4.092 4.340 0.000 0.000 0.210 154 L C 3.085 179.914 176.870 -0.069 0.000 1.076 154 L CA 1.245 56.035 54.840 -0.083 0.000 0.749 154 L CB -0.716 41.310 42.059 -0.054 0.000 0.893 154 L HN 0.435 nan 8.230 nan 0.000 0.432 155 A N 0.517 123.323 122.820 -0.024 0.000 1.908 155 A HA -0.151 4.169 4.320 0.000 0.000 0.218 155 A C 2.439 180.004 177.584 -0.031 0.000 1.181 155 A CA 1.830 53.861 52.037 -0.010 0.000 0.627 155 A CB -1.363 17.661 19.000 0.040 0.000 0.818 155 A HN 0.458 nan 8.150 nan 0.000 0.445 156 G N 0.096 108.870 108.800 -0.042 0.000 2.514 156 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 156 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 156 G C 1.516 176.385 174.900 -0.053 0.000 1.198 156 G CA 1.421 46.494 45.100 -0.045 0.000 0.780 156 G HN 0.591 nan 8.290 nan 0.000 0.565 157 L N 1.350 122.527 121.223 -0.076 0.000 1.970 157 L HA 0.120 4.460 4.340 0.000 0.000 0.212 157 L C 2.968 179.785 176.870 -0.088 0.000 1.071 157 L CA 2.675 57.458 54.840 -0.096 0.000 0.751 157 L CB -0.805 41.166 42.059 -0.147 0.000 0.889 157 L HN 0.233 nan 8.230 nan 0.000 0.432 158 A N -1.711 121.053 122.820 -0.093 0.000 2.119 158 A HA 0.114 4.434 4.320 0.000 0.000 0.216 158 A C 1.797 179.362 177.584 -0.031 0.000 1.152 158 A CA 1.605 53.599 52.037 -0.071 0.000 0.708 158 A CB -0.334 18.617 19.000 -0.081 0.000 0.805 158 A HN 0.547 nan 8.150 nan 0.000 0.460 159 L N -3.253 117.953 121.223 -0.029 0.000 3.689 159 L HA 0.312 4.652 4.340 0.000 0.000 0.344 159 L C 1.282 178.143 176.870 -0.015 0.000 1.221 159 L CA 0.247 55.077 54.840 -0.016 0.000 1.171 159 L CB 0.260 42.311 42.059 -0.015 0.000 1.540 159 L HN 0.371 nan 8.230 nan 0.000 0.631 160 G N 0.688 109.476 108.800 -0.021 0.000 2.203 160 G HA2 -0.232 3.728 3.960 0.000 0.000 0.263 160 G HA3 -0.232 3.728 3.960 0.000 0.000 0.263 160 G C 0.080 174.971 174.900 -0.015 0.000 1.012 160 G CA 0.357 45.446 45.100 -0.018 0.000 0.749 160 G HN 0.304 nan 8.290 nan 0.000 0.512 161 Q N -1.407 118.384 119.800 -0.015 0.000 2.394 161 Q HA 0.649 4.989 4.340 0.000 0.000 0.273 161 Q C 0.589 176.589 176.000 -0.001 0.000 1.089 161 Q CA -0.269 55.528 55.803 -0.011 0.000 0.812 161 Q CB 1.825 30.552 28.738 -0.018 0.000 1.353 161 Q HN 0.122 nan 8.270 nan 0.000 0.438 162 T N -0.471 114.088 114.554 0.009 0.000 3.056 162 T HA 0.146 4.496 4.350 0.000 0.000 0.241 162 T C 0.631 175.397 174.700 0.110 0.000 1.006 162 T CA 0.220 62.335 62.100 0.025 0.000 1.115 162 T CB 0.563 69.430 68.868 -0.001 0.000 0.939 162 T HN 0.296 nan 8.240 nan 0.000 0.462 163 V N 3.960 123.920 119.914 0.076 0.000 2.655 163 V HA 0.052 4.172 4.120 0.000 0.000 0.300 163 V C 1.605 177.668 176.094 -0.052 0.000 1.044 163 V CA -0.025 62.320 62.300 0.075 0.000 1.095 163 V CB 0.900 32.718 31.823 -0.008 0.000 0.952 163 V HN 0.314 nan 8.190 nan 0.000 0.485 164 L N 5.446 126.506 121.223 -0.272 0.000 2.013 164 L HA -0.175 4.165 4.340 0.000 0.000 0.212 164 L C 2.586 179.035 176.870 -0.702 0.000 1.073 164 L CA 2.633 57.085 54.840 -0.646 0.000 0.753 164 L CB -0.643 40.832 42.059 -0.973 0.000 0.890 164 L HN 0.926 nan 8.230 nan 0.000 0.432 165 S N -0.966 114.246 115.700 -0.812 0.000 2.353 165 S HA -0.278 4.192 4.470 0.000 0.000 0.222 165 S C 2.087 176.388 174.600 -0.498 0.000 1.035 165 S CA 1.428 58.983 58.200 -1.075 0.000 1.025 165 S CB -0.672 62.220 63.200 -0.514 0.000 0.902 165 S HN 0.391 nan 8.310 nan 0.000 0.440 166 K N 2.085 122.328 120.400 -0.262 0.000 2.063 166 K HA 0.154 4.474 4.320 0.000 0.000 0.208 166 K C 2.396 178.922 176.600 -0.124 0.000 1.048 166 K CA 1.302 57.508 56.287 -0.135 0.000 0.928 166 K CB -0.914 31.541 32.500 -0.074 0.000 0.713 166 K HN 0.515 nan 8.250 nan 0.000 0.442 167 A N -0.042 122.692 122.820 -0.144 0.000 1.933 167 A HA -0.190 4.130 4.320 0.000 0.000 0.218 167 A C 2.343 179.871 177.584 -0.094 0.000 1.175 167 A CA 1.656 53.640 52.037 -0.087 0.000 0.628 167 A CB -0.994 17.976 19.000 -0.050 0.000 0.814 167 A HN 0.447 nan 8.150 nan 0.000 0.444 168 C N -1.037 118.161 119.300 -0.169 0.000 2.440 168 C HA -0.077 4.383 4.460 0.000 0.000 0.278 168 C C 2.901 177.878 174.990 -0.022 0.000 1.295 168 C CA 1.190 60.155 59.018 -0.088 0.000 1.738 168 C CB -1.245 26.441 27.740 -0.090 0.000 1.987 168 C HN 0.684 nan 8.230 nan 0.000 0.492 169 Q N -0.252 119.527 119.800 -0.035 0.000 2.172 169 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 169 Q C 2.173 178.174 176.000 0.002 0.000 0.964 169 Q CA 1.680 57.489 55.803 0.010 0.000 0.855 169 Q CB -0.281 28.465 28.738 0.013 0.000 0.918 169 Q HN 0.634 nan 8.270 nan 0.000 0.444 170 T N 1.087 115.632 114.554 -0.015 0.000 2.708 170 T HA -0.131 4.219 4.350 0.000 0.000 0.266 170 T C 1.814 176.512 174.700 -0.002 0.000 1.037 170 T CA 1.232 63.327 62.100 -0.009 0.000 1.146 170 T CB -0.266 68.593 68.868 -0.015 0.000 0.865 170 T HN 0.361 nan 8.240 nan 0.000 0.435 171 A N 0.889 123.706 122.820 -0.005 0.000 2.259 171 A HA 0.436 4.756 4.320 0.000 0.000 0.212 171 A C 1.425 179.013 177.584 0.008 0.000 1.178 171 A CA 0.876 52.914 52.037 0.002 0.000 0.734 171 A CB -1.367 17.633 19.000 0.000 0.000 0.774 171 A HN 0.859 nan 8.150 nan 0.000 0.481 175 F N 1.794 121.787 119.950 0.072 0.000 2.653 175 F HA 0.297 4.824 4.527 -0.000 0.000 0.327 175 F C -1.278 174.597 175.800 0.124 0.000 1.195 175 F CA -0.669 57.403 58.000 0.120 0.000 0.993 175 F CB 1.499 40.536 39.000 0.061 0.000 1.259 175 F HN 0.040 nan 8.300 nan 0.000 0.478 176 D N 3.076 123.374 120.400 -0.170 0.000 2.441 176 D HA 0.310 4.950 4.640 0.000 0.000 0.231 176 D C 0.173 176.338 176.300 -0.226 0.000 1.073 176 D CA -0.089 53.821 54.000 -0.151 0.000 0.850 176 D CB 1.763 42.424 40.800 -0.231 0.000 1.062 176 D HN 0.361 nan 8.370 nan 0.000 0.524 177 S N 1.440 117.166 115.700 0.043 0.000 2.428 177 S HA -0.144 4.326 4.470 0.000 0.000 0.230 177 S C 2.118 176.744 174.600 0.043 0.000 1.014 177 S CA 1.241 59.526 58.200 0.141 0.000 0.957 177 S CB -0.259 63.074 63.200 0.222 0.000 0.784 177 S HN 0.816 nan 8.310 nan 0.000 0.499 178 T N 1.009 115.559 114.554 -0.007 0.000 2.685 178 T HA -0.243 4.107 4.350 0.000 0.000 0.268 178 T C 1.608 176.320 174.700 0.018 0.000 1.034 178 T CA 1.392 63.493 62.100 0.001 0.000 1.149 178 T CB -0.474 68.375 68.868 -0.031 0.000 0.860 178 T HN 0.323 nan 8.240 nan 0.000 0.449 179 Q N 0.299 119.978 119.800 -0.201 0.000 2.472 179 Q HA 0.289 4.629 4.340 0.000 0.000 0.208 179 Q C 2.506 178.257 176.000 -0.415 0.000 0.958 179 Q CA 0.640 56.179 55.803 -0.440 0.000 0.932 179 Q CB -0.239 27.899 28.738 -1.000 0.000 1.007 179 Q HN 0.801 nan 8.270 nan 0.000 0.508 180 A N 1.082 123.840 122.820 -0.103 0.000 2.172 180 A HA -0.167 4.153 4.320 0.000 0.000 0.216 180 A C 1.646 179.261 177.584 0.051 0.000 1.154 180 A CA 1.013 53.103 52.037 0.088 0.000 0.701 180 A CB -0.728 18.424 19.000 0.252 0.000 0.789 180 A HN 0.537 nan 8.150 nan 0.000 0.465 181 H N -1.154 117.939 119.070 0.038 0.000 2.546 181 H HA 0.090 4.646 4.556 0.000 0.000 0.277 181 H C 0.676 176.025 175.328 0.036 0.000 1.004 181 H CA 1.035 57.101 56.048 0.031 0.000 1.231 181 H CB -0.268 29.500 29.762 0.009 0.000 1.382 181 H HN 0.371 nan 8.280 nan 0.000 0.580 182 S N 0.208 115.579 115.700 -0.549 0.000 2.489 182 S HA 0.474 4.944 4.470 0.000 0.000 0.277 182 S C 1.317 175.855 174.600 -0.104 0.000 1.230 182 S CA -0.124 57.896 58.200 -0.301 0.000 1.053 182 S CB 1.167 64.143 63.200 -0.374 0.000 0.955 182 S HN 0.484 nan 8.310 nan 0.000 0.488 183 A N 4.862 127.646 122.820 -0.060 0.000 1.969 183 A HA 0.004 4.324 4.320 0.000 0.000 0.218 183 A C 1.892 179.405 177.584 -0.118 0.000 1.169 183 A CA 1.351 53.358 52.037 -0.050 0.000 0.635 183 A CB -0.659 18.336 19.000 -0.010 0.000 0.810 183 A HN 0.916 nan 8.150 nan 0.000 0.445 184 L N -1.933 119.133 121.223 -0.262 0.000 2.109 184 L HA -0.052 4.288 4.340 0.000 0.000 0.207 184 L C 2.243 179.014 176.870 -0.164 0.000 1.086 184 L CA 2.060 56.694 54.840 -0.344 0.000 0.760 184 L CB -0.715 40.924 42.059 -0.701 0.000 0.910 184 L HN 0.484 nan 8.230 nan 0.000 0.437 185 Y N 0.251 120.406 120.300 -0.242 0.000 2.200 185 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 185 Y C 2.149 177.958 175.900 -0.151 0.000 1.137 185 Y CA 1.932 59.905 58.100 -0.211 0.000 1.163 185 Y CB -0.317 37.981 38.460 -0.270 0.000 0.988 185 Y HN 0.287 nan 8.280 nan 0.000 0.518 186 D N -0.621 119.718 120.400 -0.102 0.000 2.092 186 D HA -0.173 4.467 4.640 0.000 0.000 0.193 186 D C 2.179 178.418 176.300 -0.102 0.000 0.994 186 D CA 2.298 56.247 54.000 -0.084 0.000 0.828 186 D CB -0.590 40.222 40.800 0.020 0.000 0.963 186 D HN 0.345 nan 8.370 nan 0.000 0.450 187 T N 0.805 115.312 114.554 -0.079 0.000 2.597 187 T HA -0.227 4.123 4.350 0.000 0.000 0.267 187 T C 1.709 176.360 174.700 -0.082 0.000 1.053 187 T CA 1.559 63.624 62.100 -0.058 0.000 1.165 187 T CB -0.360 68.483 68.868 -0.043 0.000 0.863 187 T HN 0.198 nan 8.240 nan 0.000 0.427 188 E N 1.047 121.167 120.200 -0.133 0.000 2.085 188 E HA -0.216 4.134 4.350 0.000 0.000 0.194 188 E C 2.424 178.940 176.600 -0.139 0.000 0.994 188 E CA 1.122 57.447 56.400 -0.127 0.000 0.801 188 E CB -0.067 29.545 29.700 -0.148 0.000 0.743 188 E HN 0.294 nan 8.360 nan 0.000 0.453 189 R N -0.138 120.217 120.500 -0.242 0.000 2.073 189 R HA -0.076 4.264 4.340 0.000 0.000 0.234 189 R C 2.509 178.794 176.300 -0.025 0.000 1.134 189 R CA 1.698 57.711 56.100 -0.145 0.000 0.952 189 R CB -1.362 28.850 30.300 -0.147 0.000 0.850 189 R HN 0.237 nan 8.270 nan 0.000 0.433 190 T N 1.615 116.158 114.554 -0.019 0.000 2.699 190 T HA -0.172 4.178 4.350 0.000 0.000 0.268 190 T C 1.945 176.691 174.700 0.077 0.000 1.036 190 T CA 1.785 63.904 62.100 0.030 0.000 1.147 190 T CB -0.282 68.603 68.868 0.028 0.000 0.862 190 T HN 0.417 nan 8.240 nan 0.000 0.446 191 A N 0.895 123.744 122.820 0.049 0.000 1.873 191 A HA -0.037 4.283 4.320 0.000 0.000 0.215 191 A C 2.617 180.280 177.584 0.133 0.000 1.186 191 A CA 1.426 53.520 52.037 0.094 0.000 0.616 191 A CB -1.047 17.983 19.000 0.050 0.000 0.823 191 A HN 0.346 nan 8.150 nan 0.000 0.442 192 V N -0.113 119.841 119.914 0.067 0.000 2.332 192 V HA -0.254 3.866 4.120 0.000 0.000 0.248 192 V C 2.523 178.660 176.094 0.071 0.000 1.055 192 V CA 2.034 64.369 62.300 0.058 0.000 1.038 192 V CB -0.871 30.964 31.823 0.019 0.000 0.651 192 V HN 0.599 nan 8.190 nan 0.000 0.450 193 L N -0.364 120.904 121.223 0.075 0.000 2.042 193 L HA -0.188 4.152 4.340 0.000 0.000 0.210 193 L C 2.158 179.090 176.870 0.103 0.000 1.076 193 L CA 2.150 57.033 54.840 0.072 0.000 0.749 193 L CB -0.798 41.298 42.059 0.062 0.000 0.893 193 L HN 0.345 nan 8.230 nan 0.000 0.432 194 F N -0.483 119.472 119.950 0.008 0.000 2.113 194 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 194 F C 2.493 178.309 175.800 0.025 0.000 1.103 194 F CA 1.838 59.841 58.000 0.005 0.000 1.248 194 F CB -0.779 38.223 39.000 0.004 0.000 0.999 194 F HN 0.165 nan 8.300 nan 0.000 0.475 195 C N 0.470 119.829 119.300 0.099 0.000 2.413 195 C HA -0.172 4.288 4.460 0.000 0.000 0.277 195 C C 2.691 177.658 174.990 -0.039 0.000 1.265 195 C CA 1.472 60.498 59.018 0.012 0.000 1.752 195 C CB -1.192 26.608 27.740 0.101 0.000 1.998 195 C HN 0.633 nan 8.230 nan 0.000 0.489 196 E N 1.189 121.380 120.200 -0.015 0.000 2.107 196 E HA -0.088 4.262 4.350 0.000 0.000 0.191 196 E C 1.801 178.383 176.600 -0.030 0.000 0.982 196 E CA 1.241 57.636 56.400 -0.007 0.000 0.809 196 E CB -0.445 29.257 29.700 0.004 0.000 0.756 196 E HN 0.610 nan 8.360 nan 0.000 0.459 197 I N -0.249 120.264 120.570 -0.094 0.000 2.142 197 I HA -0.246 3.924 4.170 0.000 0.000 0.240 197 I C 2.224 178.270 176.117 -0.118 0.000 1.078 197 I CA 0.976 62.206 61.300 -0.115 0.000 1.343 197 I CB -0.281 37.614 38.000 -0.175 0.000 1.046 197 I HN 0.044 nan 8.210 nan 0.000 0.405 198 V N 1.349 121.096 119.914 -0.278 0.000 2.392 198 V HA -0.298 3.822 4.120 0.000 0.000 0.249 198 V C 2.116 178.220 176.094 0.017 0.000 1.059 198 V CA 1.938 64.117 62.300 -0.202 0.000 1.051 198 V CB -0.823 30.786 31.823 -0.357 0.000 0.658 198 V HN 0.460 nan 8.190 nan 0.000 0.455 199 N N -0.189 118.554 118.700 0.071 0.000 2.216 199 N HA -0.110 4.630 4.740 0.000 0.000 0.183 199 N C 1.971 177.651 175.510 0.282 0.000 1.017 199 N CA 1.119 54.323 53.050 0.257 0.000 0.861 199 N CB -0.401 38.257 38.487 0.285 0.000 0.986 199 N HN 0.440 nan 8.380 nan 0.000 0.428 200 R N 0.130 120.735 120.500 0.176 0.000 2.091 200 R HA -0.151 4.189 4.340 0.000 0.000 0.238 200 R C 2.202 178.654 176.300 0.254 0.000 1.136 200 R CA 1.217 57.423 56.100 0.177 0.000 0.959 200 R CB -0.399 29.976 30.300 0.125 0.000 0.856 200 R HN 0.414 nan 8.270 nan 0.000 0.437 201 W N 1.713 123.030 121.300 0.028 0.000 2.335 201 W HA -0.280 4.380 4.660 -0.000 0.000 0.311 201 W C 1.941 178.506 176.519 0.077 0.000 1.213 201 W CA 1.513 58.876 57.345 0.029 0.000 1.274 201 W CB -0.096 29.353 29.460 -0.019 0.000 1.148 201 W HN 0.149 nan 8.180 nan 0.000 0.498 202 K N 0.547 121.017 120.400 0.118 0.000 2.002 202 K HA -0.270 4.050 4.320 0.000 0.000 0.209 202 K C 2.271 178.902 176.600 0.051 0.000 1.048 202 K CA 1.785 58.075 56.287 0.005 0.000 0.930 202 K CB -0.462 32.010 32.500 -0.048 0.000 0.714 202 K HN 0.006 nan 8.250 nan 0.000 0.438 203 R N 0.522 121.167 120.500 0.242 0.000 2.113 203 R HA -0.134 4.206 4.340 0.000 0.000 0.244 203 R C 2.230 178.578 176.300 0.080 0.000 1.142 203 R CA 1.766 58.007 56.100 0.235 0.000 0.953 203 R CB -0.263 30.159 30.300 0.204 0.000 0.860 203 R HN 0.228 nan 8.270 nan 0.000 0.438 204 L N -1.222 120.018 121.223 0.029 0.000 2.478 204 L HA 0.104 4.444 4.340 0.000 0.000 0.223 204 L C 1.208 177.985 176.870 -0.156 0.000 1.140 204 L CA 0.697 55.516 54.840 -0.034 0.000 0.842 204 L CB 0.275 42.345 42.059 0.019 0.000 0.953 204 L HN 0.671 nan 8.230 nan 0.000 0.452 205 G N -0.933 107.722 108.800 -0.242 0.000 2.148 205 G HA2 -0.211 3.749 3.960 0.000 0.000 0.203 205 G HA3 -0.211 3.749 3.960 0.000 0.000 0.203 205 G C 0.814 175.412 174.900 -0.505 0.000 0.993 205 G CA -0.042 44.884 45.100 -0.290 0.000 0.661 205 G HN 0.402 nan 8.290 nan 0.000 0.518 206 G N -1.067 107.138 108.800 -0.991 0.000 2.679 206 G HA2 0.267 4.227 3.960 0.000 0.000 0.212 206 G HA3 0.267 4.227 3.960 0.000 0.000 0.212 206 G C 0.537 174.975 174.900 -0.771 0.000 1.137 206 G CA 0.933 45.100 45.100 -1.556 0.000 0.787 206 G HN 0.696 nan 8.290 nan 0.000 0.534 207 W N 0.131 121.021 121.300 -0.684 0.000 3.372 207 W HA 0.404 5.064 4.660 0.000 0.000 0.315 207 W C -2.633 173.710 176.519 -0.294 0.000 1.223 207 W CA -1.979 55.154 57.345 -0.354 0.000 1.202 207 W CB 1.324 30.642 29.460 -0.238 0.000 1.367 207 W HN -0.127 nan 8.180 nan 0.000 0.531 208 P HA -0.098 nan 4.420 nan 0.000 0.272 208 P C 0.823 177.565 177.300 -0.930 0.000 1.239 208 P CA -0.015 62.242 63.100 -1.405 0.000 0.807 208 P CB 0.785 32.028 31.700 -0.761 0.000 0.951 209 L N -0.092 120.549 121.223 -0.970 0.000 2.209 209 L HA 0.019 4.359 4.340 0.000 0.000 0.207 209 L C 0.792 177.453 176.870 -0.349 0.000 1.094 209 L CA 1.908 56.462 54.840 -0.477 0.000 0.790 209 L CB -1.181 40.659 42.059 -0.364 0.000 0.932 209 L HN 0.595 nan 8.230 nan 0.000 0.447 210 S N -2.931 112.541 115.700 -0.380 0.000 3.459 210 S HA 0.388 4.858 4.470 0.000 0.000 0.117 210 S C 0.073 174.539 174.600 -0.223 0.000 0.859 210 S CA -0.397 57.648 58.200 -0.258 0.000 0.826 210 S CB -1.167 61.925 63.200 -0.181 0.000 1.338 210 S HN 0.237 nan 8.310 nan 0.000 0.668 211 A N 0.000 122.670 122.820 -0.251 0.000 2.254 211 A HA 0.000 4.320 4.320 0.000 0.000 0.244 211 A CA 0.000 51.930 52.037 -0.179 0.000 0.836 211 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486