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 1qmj_1_A DATA FIRST_RESID 2 DATA SEQUENCE QGLVVTQLDV QPGECVKVKG KILSDAKGFS VNVGKDSSTL MLHFNPRFDC DATA SEQUENCE HGDVNTVVCN SKEDGTWGEE DRKADFPFQQ GDKVEICISF DAAEVKVKVP DATA SEQUENCE EXVEFEFPNR LGMEKIQYLA VEGDFKVKAI KFS 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.039 176.000 0.064 0.000 1.003 2 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 2 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 3 G N 1.642 110.478 108.800 0.060 0.000 3.919 3 G HA2 0.446 4.407 3.960 0.000 0.000 0.284 3 G HA3 0.446 4.407 3.960 0.000 0.000 0.284 3 G C -0.992 173.941 174.900 0.056 0.000 2.841 3 G CA -0.428 44.719 45.100 0.077 0.000 0.605 3 G HN 0.211 nan 8.290 nan 0.000 0.337 4 L N -0.696 120.554 121.223 0.046 0.000 2.365 4 L HA 0.975 5.315 4.340 0.000 0.000 0.267 4 L C -0.245 176.620 176.870 -0.008 0.000 1.033 4 L CA -1.571 53.282 54.840 0.023 0.000 0.802 4 L CB 1.415 43.486 42.059 0.019 0.000 1.267 4 L HN 0.015 nan 8.230 nan 0.000 0.457 5 V N 0.898 120.794 119.914 -0.030 0.000 2.588 5 V HA 0.657 4.777 4.120 0.000 0.000 0.304 5 V C -0.553 175.482 176.094 -0.098 0.000 1.042 5 V CA -0.562 61.669 62.300 -0.115 0.000 0.877 5 V CB 2.015 33.801 31.823 -0.063 0.000 0.996 5 V HN 0.623 nan 8.190 nan 0.000 0.425 6 V N 3.850 123.663 119.914 -0.169 0.000 2.444 6 V HA 0.744 4.865 4.120 0.000 0.000 0.294 6 V C 0.229 176.275 176.094 -0.081 0.000 1.022 6 V CA -0.310 61.949 62.300 -0.069 0.000 0.850 6 V CB 1.734 33.562 31.823 0.008 0.000 0.992 6 V HN 1.056 nan 8.190 nan 0.000 0.426 7 T N 0.821 115.374 114.554 -0.002 0.000 2.858 7 T HA 0.571 4.921 4.350 0.000 0.000 0.285 7 T C -0.237 174.483 174.700 0.034 0.000 1.052 7 T CA -0.591 61.540 62.100 0.052 0.000 1.009 7 T CB 1.821 70.746 68.868 0.096 0.000 1.241 7 T HN 0.457 nan 8.240 nan 0.000 0.542 8 Q N -0.548 119.278 119.800 0.043 0.000 2.503 8 Q HA -0.123 4.218 4.340 0.000 0.000 0.267 8 Q C -0.336 175.660 176.000 -0.008 0.000 1.030 8 Q CA 0.405 56.218 55.803 0.016 0.000 1.041 8 Q CB -2.493 26.246 28.738 0.003 0.000 1.406 8 Q HN 0.742 nan 8.270 nan 0.000 0.524 9 L N 0.160 121.387 121.223 0.007 0.000 2.454 9 L HA 0.394 4.734 4.340 0.000 0.000 0.256 9 L C 0.943 177.818 176.870 0.008 0.000 1.136 9 L CA -0.054 54.776 54.840 -0.016 0.000 0.804 9 L CB 0.503 42.580 42.059 0.029 0.000 1.181 9 L HN -0.079 nan 8.230 nan 0.000 0.469 10 D N 0.345 120.746 120.400 0.001 0.000 3.078 10 D HA 0.125 4.766 4.640 0.000 0.000 0.363 10 D C -0.947 175.396 176.300 0.071 0.000 1.391 10 D CA -0.183 53.838 54.000 0.034 0.000 0.754 10 D CB 0.577 41.382 40.800 0.009 0.000 1.238 10 D HN 0.008 nan 8.370 nan 0.000 0.500 11 V N 1.779 121.765 119.914 0.120 0.000 2.479 11 V HA 0.161 4.281 4.120 0.000 0.000 0.281 11 V C 0.812 177.086 176.094 0.300 0.000 1.031 11 V CA 0.234 62.656 62.300 0.204 0.000 1.038 11 V CB 0.976 32.956 31.823 0.262 0.000 0.981 11 V HN 0.202 nan 8.190 nan 0.000 0.478 12 Q N 5.735 125.661 119.800 0.210 0.000 2.240 12 Q HA 0.447 4.787 4.340 0.000 0.000 0.260 12 Q C -2.478 173.456 176.000 -0.110 0.000 1.018 12 Q CA -2.094 53.791 55.803 0.137 0.000 0.898 12 Q CB 1.900 30.669 28.738 0.051 0.000 1.301 12 Q HN 0.420 nan 8.270 nan 0.000 0.469 13 P HA -0.037 nan 4.420 nan 0.000 0.265 13 P C 0.432 177.557 177.300 -0.291 0.000 1.193 13 P CA 1.060 63.744 63.100 -0.694 0.000 0.765 13 P CB 0.420 31.759 31.700 -0.603 0.000 0.823 14 G N 2.144 110.805 108.800 -0.232 0.000 2.349 14 G HA2 -0.193 3.767 3.960 0.000 0.000 0.213 14 G HA3 -0.193 3.767 3.960 0.000 0.000 0.213 14 G C 0.011 174.892 174.900 -0.031 0.000 1.044 14 G CA -0.353 44.688 45.100 -0.098 0.000 0.633 14 G HN 0.551 nan 8.290 nan 0.000 0.506 15 E N 0.298 120.495 120.200 -0.005 0.000 2.404 15 E HA 0.442 4.793 4.350 0.000 0.000 0.261 15 E C -0.034 176.625 176.600 0.098 0.000 1.074 15 E CA 0.257 56.696 56.400 0.066 0.000 0.917 15 E CB 1.523 31.289 29.700 0.110 0.000 0.965 15 E HN 0.463 nan 8.360 nan 0.000 0.433 16 C N 2.975 122.335 119.300 0.101 0.000 2.379 16 C HA 0.524 4.985 4.460 0.000 0.000 0.323 16 C C -0.683 174.359 174.990 0.087 0.000 1.262 16 C CA -0.440 58.630 59.018 0.086 0.000 1.581 16 C CB 0.208 27.976 27.740 0.047 0.000 2.221 16 C HN 0.465 nan 8.230 nan 0.000 0.497 17 V N 6.951 126.902 119.914 0.063 0.000 2.357 17 V HA 0.441 4.561 4.120 0.000 0.000 0.284 17 V C -0.233 175.816 176.094 -0.075 0.000 1.018 17 V CA -0.338 61.951 62.300 -0.018 0.000 0.841 17 V CB 1.305 33.158 31.823 0.049 0.000 0.991 17 V HN 0.843 nan 8.190 nan 0.000 0.437 18 K N 4.058 124.367 120.400 -0.152 0.000 2.274 18 K HA 0.694 5.015 4.320 0.000 0.000 0.262 18 K C -1.203 175.324 176.600 -0.120 0.000 0.961 18 K CA -0.650 55.573 56.287 -0.106 0.000 0.833 18 K CB 2.438 34.887 32.500 -0.085 0.000 1.102 18 K HN 0.410 nan 8.250 nan 0.000 0.436 19 V N 4.274 124.159 119.914 -0.049 0.000 2.357 19 V HA 0.254 4.374 4.120 0.000 0.000 0.284 19 V C -0.452 175.700 176.094 0.097 0.000 1.018 19 V CA -0.835 61.471 62.300 0.009 0.000 0.841 19 V CB 1.122 32.960 31.823 0.025 0.000 0.991 19 V HN 0.660 nan 8.190 nan 0.000 0.437 20 K N 3.365 123.815 120.400 0.083 0.000 2.164 20 K HA 0.874 5.194 4.320 0.000 0.000 0.258 20 K C 0.239 176.865 176.600 0.044 0.000 0.951 20 K CA -0.477 55.861 56.287 0.085 0.000 0.844 20 K CB 2.374 34.879 32.500 0.009 0.000 1.099 20 K HN 0.869 nan 8.250 nan 0.000 0.435 21 G N 1.141 109.909 108.800 -0.053 0.000 2.427 21 G HA2 0.273 4.233 3.960 0.000 0.000 0.306 21 G HA3 0.273 4.233 3.960 0.000 0.000 0.306 21 G C -1.858 172.678 174.900 -0.607 0.000 1.280 21 G CA -0.583 44.167 45.100 -0.582 0.000 0.837 21 G HN 0.358 nan 8.290 nan 0.000 0.482 22 K N 0.341 120.209 120.400 -0.886 0.000 2.443 22 K HA 0.547 4.867 4.320 0.000 0.000 0.252 22 K C -0.818 175.471 176.600 -0.518 0.000 0.933 22 K CA -0.725 55.270 56.287 -0.487 0.000 0.792 22 K CB 1.738 34.062 32.500 -0.293 0.000 1.185 22 K HN 0.439 nan 8.250 nan 0.000 0.425 23 I N 5.356 125.811 120.570 -0.191 0.000 2.471 23 I HA 0.089 4.259 4.170 0.000 0.000 0.286 23 I C 0.679 176.743 176.117 -0.087 0.000 1.079 23 I CA -0.522 60.749 61.300 -0.049 0.000 1.398 23 I CB 0.582 38.659 38.000 0.128 0.000 1.403 23 I HN 0.418 nan 8.210 nan 0.000 0.530 24 L N 5.349 126.524 121.223 -0.079 0.000 2.483 24 L HA 0.020 4.361 4.340 0.000 0.000 0.276 24 L C 1.365 178.169 176.870 -0.111 0.000 1.213 24 L CA 0.124 54.913 54.840 -0.085 0.000 0.843 24 L CB 0.382 42.410 42.059 -0.052 0.000 1.107 24 L HN 0.670 nan 8.230 nan 0.000 0.487 25 S N 0.753 116.397 115.700 -0.094 0.000 2.803 25 S HA -0.040 4.431 4.470 0.000 0.000 0.226 25 S C 0.311 174.847 174.600 -0.107 0.000 0.962 25 S CA 0.405 58.547 58.200 -0.098 0.000 0.968 25 S CB -0.582 62.579 63.200 -0.065 0.000 0.786 25 S HN 0.781 nan 8.310 nan 0.000 0.527 26 D N -0.458 119.871 120.400 -0.118 0.000 2.969 26 D HA 0.127 4.767 4.640 0.000 0.000 0.317 26 D C -0.116 176.128 176.300 -0.093 0.000 1.650 26 D CA -0.398 53.542 54.000 -0.099 0.000 0.789 26 D CB -0.495 40.272 40.800 -0.054 0.000 1.277 26 D HN 0.171 nan 8.370 nan 0.000 0.463 27 A N 1.154 123.879 122.820 -0.157 0.000 2.492 27 A HA 0.138 4.458 4.320 0.000 0.000 0.254 27 A C 1.252 178.856 177.584 0.033 0.000 1.091 27 A CA -0.012 51.990 52.037 -0.059 0.000 0.768 27 A CB 0.743 19.701 19.000 -0.070 0.000 1.028 27 A HN 0.124 nan 8.150 nan 0.000 0.498 28 K N 1.464 121.943 120.400 0.132 0.000 2.186 28 K HA 0.240 4.560 4.320 0.000 0.000 0.202 28 K C 0.922 177.679 176.600 0.262 0.000 1.052 28 K CA 0.988 57.358 56.287 0.139 0.000 0.965 28 K CB 0.106 32.626 32.500 0.033 0.000 0.746 28 K HN 1.067 nan 8.250 nan 0.000 0.457 29 G N 0.237 109.240 108.800 0.338 0.000 2.352 29 G HA2 0.281 4.242 3.960 0.000 0.000 0.302 29 G HA3 0.281 4.242 3.960 0.000 0.000 0.302 29 G C -1.702 173.351 174.900 0.254 0.000 1.370 29 G CA -0.940 44.326 45.100 0.277 0.000 0.918 29 G HN 0.111 nan 8.290 nan 0.000 0.610 30 F N -1.518 118.409 119.950 -0.039 0.000 2.715 30 F HA 0.935 5.462 4.527 0.000 0.000 0.318 30 F C -0.337 175.341 175.800 -0.204 0.000 1.141 30 F CA -1.241 56.717 58.000 -0.070 0.000 0.950 30 F CB 1.556 40.539 39.000 -0.028 0.000 1.374 30 F HN 0.687 nan 8.300 nan 0.000 0.477 31 S N 0.225 115.907 115.700 -0.029 0.000 2.564 31 S HA 0.762 5.232 4.470 0.000 0.000 0.274 31 S C -1.717 172.907 174.600 0.041 0.000 1.124 31 S CA -0.767 57.325 58.200 -0.181 0.000 0.869 31 S CB 2.156 65.292 63.200 -0.106 0.000 1.105 31 S HN 0.648 nan 8.310 nan 0.000 0.472 32 V N 3.541 123.465 119.914 0.016 0.000 2.398 32 V HA 0.416 4.536 4.120 0.000 0.000 0.282 32 V C -1.105 175.049 176.094 0.100 0.000 1.014 32 V CA -0.865 61.480 62.300 0.076 0.000 0.838 32 V CB 1.323 33.185 31.823 0.065 0.000 1.018 32 V HN 0.800 nan 8.190 nan 0.000 0.432 33 N N 3.830 122.621 118.700 0.151 0.000 2.430 33 N HA 0.698 5.438 4.740 0.000 0.000 0.292 33 N C -0.537 175.084 175.510 0.184 0.000 1.051 33 N CA -0.340 52.843 53.050 0.222 0.000 0.917 33 N CB 2.745 41.439 38.487 0.345 0.000 1.164 33 N HN 0.532 nan 8.380 nan 0.000 0.484 34 V N -1.968 118.051 119.914 0.175 0.000 2.789 34 V HA 1.043 5.164 4.120 0.000 0.000 0.311 34 V C 0.376 176.552 176.094 0.137 0.000 1.073 34 V CA -0.510 61.876 62.300 0.144 0.000 0.921 34 V CB 1.351 33.199 31.823 0.040 0.000 1.009 34 V HN 0.863 nan 8.190 nan 0.000 0.426 35 G N 2.958 111.847 108.800 0.148 0.000 2.498 35 G HA2 0.297 4.257 3.960 0.000 0.000 0.181 35 G HA3 0.297 4.257 3.960 0.000 0.000 0.181 35 G C -0.362 174.571 174.900 0.055 0.000 1.169 35 G CA 0.029 45.157 45.100 0.048 0.000 0.992 35 G HN 0.593 nan 8.290 nan 0.000 0.490 36 K N 0.418 120.803 120.400 -0.025 0.000 2.141 36 K HA 0.287 4.607 4.320 0.000 0.000 0.202 36 K C 0.344 176.883 176.600 -0.101 0.000 1.045 36 K CA 1.940 58.207 56.287 -0.033 0.000 0.971 36 K CB -0.019 32.446 32.500 -0.058 0.000 0.795 36 K HN 0.772 nan 8.250 nan 0.000 0.459 37 D N -2.824 117.373 120.400 -0.338 0.000 2.768 37 D HA 0.049 4.689 4.640 0.000 0.000 0.327 37 D C 0.396 176.081 176.300 -1.025 0.000 1.302 37 D CA -0.259 53.311 54.000 -0.718 0.000 0.897 37 D CB 0.242 40.836 40.800 -0.344 0.000 1.420 37 D HN -0.156 nan 8.370 nan 0.000 0.494 38 S N -0.894 114.210 115.700 -0.994 0.000 2.442 38 S HA -0.115 4.355 4.470 0.000 0.000 0.236 38 S C 1.366 175.744 174.600 -0.370 0.000 1.007 38 S CA 1.190 59.038 58.200 -0.586 0.000 0.965 38 S CB -0.530 62.517 63.200 -0.255 0.000 0.773 38 S HN 0.368 nan 8.310 nan 0.000 0.504 39 S N 0.560 116.058 115.700 -0.336 0.000 2.486 39 S HA 0.170 4.640 4.470 0.000 0.000 0.220 39 S C 0.304 174.741 174.600 -0.272 0.000 1.011 39 S CA 0.130 58.158 58.200 -0.286 0.000 0.921 39 S CB 0.269 63.341 63.200 -0.214 0.000 0.785 39 S HN 0.553 nan 8.310 nan 0.000 0.517 40 T N 2.772 117.176 114.554 -0.251 0.000 2.934 40 T HA 0.536 4.886 4.350 0.000 0.000 0.328 40 T C -0.848 173.765 174.700 -0.144 0.000 1.068 40 T CA -0.292 61.703 62.100 -0.175 0.000 1.018 40 T CB 0.769 69.558 68.868 -0.130 0.000 1.009 40 T HN 0.069 nan 8.240 nan 0.000 0.471 41 L N 3.603 124.770 121.223 -0.094 0.000 2.341 41 L HA 0.519 4.860 4.340 0.000 0.000 0.278 41 L C 1.550 178.456 176.870 0.060 0.000 1.005 41 L CA -0.796 54.045 54.840 0.002 0.000 0.818 41 L CB 1.979 44.071 42.059 0.055 0.000 1.259 41 L HN 0.587 nan 8.230 nan 0.000 0.418 42 M N 3.036 122.670 119.600 0.058 0.000 2.288 42 M HA 0.085 4.565 4.480 0.000 0.000 0.266 42 M C -0.564 175.843 176.300 0.178 0.000 1.072 42 M CA 1.575 56.921 55.300 0.077 0.000 1.132 42 M CB 0.582 33.157 32.600 -0.041 0.000 1.386 42 M HN 0.516 nan 8.290 nan 0.000 0.432 43 L N -0.081 121.225 121.223 0.138 0.000 2.565 43 L HA 0.295 4.635 4.340 0.000 0.000 0.261 43 L C -1.497 175.451 176.870 0.130 0.000 0.932 43 L CA -0.436 54.460 54.840 0.095 0.000 0.878 43 L CB 1.684 43.783 42.059 0.067 0.000 1.333 43 L HN 0.142 nan 8.230 nan 0.000 0.409 44 H N 5.283 124.332 119.070 -0.036 0.000 2.539 44 H HA 0.277 4.834 4.556 0.000 0.000 0.247 44 H C -1.532 173.721 175.328 -0.125 0.000 1.363 44 H CA -0.594 55.462 56.048 0.014 0.000 1.371 44 H CB 0.492 30.345 29.762 0.152 0.000 1.438 44 H HN 0.636 nan 8.280 nan 0.000 0.523 45 F N 5.062 124.750 119.950 -0.437 0.000 2.462 45 F HA 0.130 4.657 4.527 0.000 0.000 0.360 45 F C 0.026 175.390 175.800 -0.726 0.000 1.134 45 F CA 0.050 57.731 58.000 -0.531 0.000 1.148 45 F CB 0.136 38.918 39.000 -0.364 0.000 1.147 45 F HN 0.530 nan 8.300 nan 0.000 0.550 46 N N 8.021 126.003 118.700 -1.196 0.000 2.841 46 N HA 0.295 5.036 4.740 0.000 0.000 0.257 46 N C -2.877 171.987 175.510 -1.077 0.000 1.396 46 N CA -1.950 50.450 53.050 -1.084 0.000 0.823 46 N CB 0.871 38.816 38.487 -0.903 0.000 1.162 46 N HN 0.159 nan 8.380 nan 0.000 0.503 47 P HA 0.063 nan 4.420 nan 0.000 0.267 47 P C -0.991 175.895 177.300 -0.691 0.000 1.209 47 P CA 0.323 62.809 63.100 -1.023 0.000 0.763 47 P CB 0.505 31.285 31.700 -1.535 0.000 0.816 48 R N 3.043 123.289 120.500 -0.424 0.000 2.360 48 R HA 0.357 4.697 4.340 0.000 0.000 0.318 48 R C 0.407 176.444 176.300 -0.440 0.000 0.950 48 R CA -0.495 55.390 56.100 -0.358 0.000 0.837 48 R CB 0.774 30.892 30.300 -0.303 0.000 1.165 48 R HN 0.328 nan 8.270 nan 0.000 0.458 49 F N 0.497 120.414 119.950 -0.055 0.000 2.118 49 F HA 0.005 4.532 4.527 0.000 0.000 0.293 49 F C 1.034 176.752 175.800 -0.137 0.000 1.102 49 F CA 1.003 58.968 58.000 -0.058 0.000 1.247 49 F CB 0.441 39.500 39.000 0.099 0.000 1.017 49 F HN 0.354 nan 8.300 nan 0.000 0.475 50 D N -0.218 120.240 120.400 0.097 0.000 2.584 50 D HA 0.157 4.797 4.640 0.000 0.000 0.238 50 D C -1.713 174.557 176.300 -0.049 0.000 1.302 50 D CA 0.053 54.053 54.000 -0.001 0.000 0.884 50 D CB 0.665 41.480 40.800 0.026 0.000 1.456 50 D HN 0.070 nan 8.370 nan 0.000 0.528 51 C N 3.729 122.959 119.300 -0.116 0.000 2.551 51 C HA 0.425 4.885 4.460 0.000 0.000 0.332 51 C C -0.054 174.818 174.990 -0.197 0.000 1.139 51 C CA -0.301 58.570 59.018 -0.245 0.000 1.328 51 C CB 0.211 27.772 27.740 -0.299 0.000 1.903 51 C HN 0.756 nan 8.230 nan 0.000 0.459 52 H N 3.301 122.339 119.070 -0.052 0.000 2.713 52 H HA -0.193 4.363 4.556 0.000 0.000 0.311 52 H C 1.418 176.706 175.328 -0.067 0.000 1.175 52 H CA 1.779 57.791 56.048 -0.060 0.000 1.143 52 H CB -1.413 28.300 29.762 -0.081 0.000 1.434 52 H HN 1.823 nan 8.280 nan 0.000 0.418 53 G N -0.469 108.348 108.800 0.029 0.000 2.212 53 G HA2 -0.286 3.674 3.960 0.000 0.000 0.266 53 G HA3 -0.286 3.674 3.960 0.000 0.000 0.266 53 G C 0.036 174.911 174.900 -0.041 0.000 0.978 53 G CA 0.422 45.518 45.100 -0.007 0.000 0.632 53 G HN 0.558 nan 8.290 nan 0.000 0.537 54 D N 0.590 120.954 120.400 -0.060 0.000 2.277 54 D HA 0.487 5.128 4.640 0.000 0.000 0.249 54 D C 0.030 176.238 176.300 -0.153 0.000 1.134 54 D CA 0.032 53.963 54.000 -0.115 0.000 0.863 54 D CB 2.102 42.818 40.800 -0.140 0.000 1.143 54 D HN 0.104 nan 8.370 nan 0.000 0.458 55 V N 3.784 123.591 119.914 -0.178 0.000 2.409 55 V HA 0.133 4.253 4.120 0.000 0.000 0.291 55 V C 0.000 175.866 176.094 -0.380 0.000 1.020 55 V CA -0.975 61.203 62.300 -0.204 0.000 0.848 55 V CB 1.154 32.904 31.823 -0.121 0.000 0.990 55 V HN 0.541 nan 8.190 nan 0.000 0.430 56 N N 2.892 121.215 118.700 -0.628 0.000 2.650 56 N HA -0.159 4.581 4.740 0.000 0.000 0.272 56 N C -0.085 174.602 175.510 -1.372 0.000 1.058 56 N CA 1.169 53.322 53.050 -1.496 0.000 0.765 56 N CB -0.622 37.365 38.487 -0.834 0.000 0.902 56 N HN 0.821 nan 8.380 nan 0.000 0.551 57 T N -0.578 113.350 114.554 -1.044 0.000 2.952 57 T HA 0.418 4.768 4.350 0.000 0.000 0.305 57 T C 0.072 174.618 174.700 -0.256 0.000 1.064 57 T CA -0.552 61.290 62.100 -0.430 0.000 1.008 57 T CB 2.514 71.210 68.868 -0.287 0.000 1.078 57 T HN -0.060 nan 8.240 nan 0.000 0.459 58 V N 3.583 123.430 119.914 -0.111 0.000 2.406 58 V HA 0.433 4.553 4.120 0.000 0.000 0.272 58 V C -0.087 175.769 176.094 -0.397 0.000 1.043 58 V CA -0.473 61.605 62.300 -0.369 0.000 0.915 58 V CB 1.341 32.856 31.823 -0.514 0.000 0.988 58 V HN 0.711 nan 8.190 nan 0.000 0.466 59 V N 4.707 124.319 119.914 -0.503 0.000 2.459 59 V HA 0.440 4.560 4.120 0.000 0.000 0.295 59 V C -0.116 175.690 176.094 -0.480 0.000 1.029 59 V CA -0.422 61.645 62.300 -0.388 0.000 0.874 59 V CB 1.697 33.324 31.823 -0.326 0.000 0.985 59 V HN 0.964 nan 8.190 nan 0.000 0.438 60 C N 4.613 123.695 119.300 -0.363 0.000 2.456 60 C HA 0.814 5.274 4.460 0.000 0.000 0.325 60 C C 0.058 174.771 174.990 -0.463 0.000 1.217 60 C CA -0.532 58.171 59.018 -0.525 0.000 1.687 60 C CB 1.300 28.684 27.740 -0.594 0.000 2.270 60 C HN 0.947 nan 8.230 nan 0.000 0.499 61 N N 0.177 118.570 118.700 -0.512 0.000 3.127 61 N HA 0.483 5.223 4.740 0.000 0.000 0.239 61 N C -0.994 174.614 175.510 0.162 0.000 1.407 61 N CA -0.135 52.901 53.050 -0.023 0.000 0.891 61 N CB 2.190 40.734 38.487 0.095 0.000 1.447 61 N HN 0.785 nan 8.380 nan 0.000 0.507 62 S N 0.259 116.209 115.700 0.417 0.000 2.739 62 S HA 0.763 5.233 4.470 0.000 0.000 0.306 62 S C -0.684 174.094 174.600 0.296 0.000 1.115 62 S CA -0.654 57.765 58.200 0.365 0.000 0.985 62 S CB 2.445 65.867 63.200 0.370 0.000 1.133 62 S HN 0.575 nan 8.310 nan 0.000 0.541 63 K N 0.041 120.500 120.400 0.098 0.000 2.550 63 K HA 0.373 4.693 4.320 0.000 0.000 0.252 63 K C -2.037 174.488 176.600 -0.125 0.000 0.943 63 K CA -0.147 56.062 56.287 -0.131 0.000 0.806 63 K CB 1.891 34.099 32.500 -0.486 0.000 1.289 63 K HN 0.859 nan 8.250 nan 0.000 0.435 64 E N 3.520 123.643 120.200 -0.130 0.000 2.274 64 E HA 0.141 4.492 4.350 0.000 0.000 0.269 64 E C -1.314 175.213 176.600 -0.123 0.000 0.891 64 E CA -0.300 56.039 56.400 -0.102 0.000 0.784 64 E CB 1.095 30.768 29.700 -0.045 0.000 1.225 64 E HN 0.700 nan 8.360 nan 0.000 0.412 65 D N 3.427 123.749 120.400 -0.130 0.000 2.800 65 D HA -0.187 4.453 4.640 0.000 0.000 0.232 65 D C 0.603 176.809 176.300 -0.157 0.000 1.137 65 D CA 2.153 56.080 54.000 -0.122 0.000 0.718 65 D CB -1.203 39.547 40.800 -0.084 0.000 1.084 65 D HN 0.978 nan 8.370 nan 0.000 0.432 66 G N -1.410 107.253 108.800 -0.227 0.000 2.155 66 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 66 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 66 G C 0.426 175.114 174.900 -0.353 0.000 0.983 66 G CA 0.675 45.595 45.100 -0.301 0.000 0.676 66 G HN 0.721 nan 8.290 nan 0.000 0.528 67 T N 0.178 114.558 114.554 -0.289 0.000 2.797 67 T HA 0.485 4.835 4.350 0.000 0.000 0.279 67 T C 0.056 174.638 174.700 -0.195 0.000 0.991 67 T CA -0.405 61.568 62.100 -0.211 0.000 0.979 67 T CB 0.993 69.811 68.868 -0.084 0.000 0.943 67 T HN 0.318 nan 8.240 nan 0.000 0.444 68 W N 1.764 123.039 121.300 -0.042 0.000 2.190 68 W HA 0.490 5.151 4.660 0.001 0.000 0.330 68 W C 1.184 177.702 176.519 -0.003 0.000 1.299 68 W CA -0.567 56.756 57.345 -0.036 0.000 1.215 68 W CB 0.528 29.955 29.460 -0.056 0.000 1.147 68 W HN 0.895 nan 8.180 nan 0.000 0.563 69 G N 1.016 110.012 108.800 0.325 0.000 2.509 69 G HA2 0.239 4.199 3.960 0.000 0.000 0.269 69 G HA3 0.239 4.199 3.960 0.000 0.000 0.269 69 G C -0.993 174.020 174.900 0.188 0.000 1.416 69 G CA -0.612 44.617 45.100 0.214 0.000 1.052 69 G HN 0.420 nan 8.290 nan 0.000 0.542 70 E N 0.242 120.533 120.200 0.152 0.000 2.223 70 E HA 0.197 4.548 4.350 0.000 0.000 0.282 70 E C 0.196 176.880 176.600 0.141 0.000 1.046 70 E CA -0.168 56.299 56.400 0.113 0.000 0.857 70 E CB 0.295 30.044 29.700 0.082 0.000 1.055 70 E HN 0.358 nan 8.360 nan 0.000 0.409 71 E N 3.021 123.269 120.200 0.079 0.000 2.437 71 E HA 0.014 4.364 4.350 0.000 0.000 0.263 71 E C -0.703 175.953 176.600 0.094 0.000 1.030 71 E CA 0.451 56.881 56.400 0.050 0.000 0.934 71 E CB 0.550 30.230 29.700 -0.034 0.000 0.943 71 E HN 0.425 nan 8.360 nan 0.000 0.444 72 D N 2.077 122.543 120.400 0.109 0.000 2.421 72 D HA 0.184 4.824 4.640 0.000 0.000 0.254 72 D C -1.190 175.138 176.300 0.046 0.000 1.238 72 D CA -0.578 53.511 54.000 0.147 0.000 0.919 72 D CB 0.460 41.488 40.800 0.379 0.000 1.152 72 D HN 0.150 nan 8.370 nan 0.000 0.552 73 R N 2.740 123.253 120.500 0.021 0.000 2.297 73 R HA 0.394 4.734 4.340 0.000 0.000 0.308 73 R C 0.222 176.539 176.300 0.029 0.000 1.029 73 R CA -0.635 55.453 56.100 -0.020 0.000 0.929 73 R CB 1.021 31.302 30.300 -0.032 0.000 1.046 73 R HN 0.121 nan 8.270 nan 0.000 0.461 74 K N 1.472 121.887 120.400 0.025 0.000 2.098 74 K HA 0.316 4.636 4.320 0.000 0.000 0.258 74 K C 0.485 177.160 176.600 0.125 0.000 0.973 74 K CA -0.357 56.006 56.287 0.127 0.000 0.898 74 K CB 1.793 34.416 32.500 0.204 0.000 1.057 74 K HN 0.662 nan 8.250 nan 0.000 0.447 75 A N 1.841 124.755 122.820 0.156 0.000 1.903 75 A HA -0.020 4.301 4.320 0.000 0.000 0.213 75 A C 0.371 178.053 177.584 0.163 0.000 1.185 75 A CA 1.008 53.117 52.037 0.119 0.000 0.628 75 A CB -0.008 19.046 19.000 0.090 0.000 0.830 75 A HN 0.665 nan 8.150 nan 0.000 0.446 76 D N -1.426 119.117 120.400 0.239 0.000 2.302 76 D HA 0.391 5.031 4.640 0.000 0.000 0.248 76 D C -1.453 175.101 176.300 0.424 0.000 1.094 76 D CA 0.279 54.430 54.000 0.252 0.000 0.897 76 D CB 1.259 42.137 40.800 0.130 0.000 1.200 76 D HN 0.182 nan 8.370 nan 0.000 0.429 77 F N 2.963 122.990 119.950 0.129 0.000 2.710 77 F HA 0.239 4.766 4.527 0.001 0.000 0.345 77 F C -2.045 173.764 175.800 0.014 0.000 1.362 77 F CA -1.946 56.126 58.000 0.119 0.000 1.175 77 F CB 1.281 40.315 39.000 0.057 0.000 1.561 77 F HN 0.054 nan 8.300 nan 0.000 0.593 78 P HA 0.062 nan 4.420 nan 0.000 0.279 78 P C -0.911 175.975 177.300 -0.691 0.000 1.451 78 P CA 0.784 63.596 63.100 -0.479 0.000 0.783 78 P CB -0.629 30.743 31.700 -0.547 0.000 1.490 79 F N -0.421 119.310 119.950 -0.366 0.000 2.561 79 F HA 0.541 5.068 4.527 0.000 0.000 0.321 79 F C 0.643 176.564 175.800 0.202 0.000 1.065 79 F CA -0.735 57.153 58.000 -0.188 0.000 0.934 79 F CB 1.761 40.489 39.000 -0.455 0.000 1.215 79 F HN -0.280 nan 8.300 nan 0.000 0.471 80 Q N 0.922 121.059 119.800 0.561 0.000 2.379 80 Q HA 0.334 4.674 4.340 0.000 0.000 0.278 80 Q C -1.440 174.707 176.000 0.245 0.000 1.068 80 Q CA -1.224 54.855 55.803 0.460 0.000 0.816 80 Q CB 3.073 31.960 28.738 0.248 0.000 1.387 80 Q HN 0.582 nan 8.270 nan 0.000 0.413 81 Q N -0.055 119.705 119.800 -0.067 0.000 2.337 81 Q HA 0.302 4.642 4.340 0.000 0.000 0.270 81 Q C 0.781 176.738 176.000 -0.072 0.000 1.002 81 Q CA 1.143 56.795 55.803 -0.252 0.000 0.888 81 Q CB 0.395 28.911 28.738 -0.369 0.000 1.222 81 Q HN 0.985 nan 8.270 nan 0.000 0.400 82 G N 2.328 111.090 108.800 -0.064 0.000 2.143 82 G HA2 -0.215 3.745 3.960 0.000 0.000 0.249 82 G HA3 -0.215 3.745 3.960 0.000 0.000 0.249 82 G C -0.586 174.310 174.900 -0.006 0.000 0.981 82 G CA -0.113 44.962 45.100 -0.041 0.000 0.665 82 G HN 0.613 nan 8.290 nan 0.000 0.528 83 D N 0.579 121.004 120.400 0.041 0.000 2.225 83 D HA 0.512 5.152 4.640 0.000 0.000 0.248 83 D C 0.454 176.794 176.300 0.067 0.000 1.096 83 D CA 0.005 54.054 54.000 0.082 0.000 0.863 83 D CB 0.832 41.736 40.800 0.173 0.000 1.156 83 D HN 0.221 nan 8.370 nan 0.000 0.450 84 K N 1.393 121.818 120.400 0.041 0.000 2.263 84 K HA 0.459 4.779 4.320 0.000 0.000 0.282 84 K C -0.715 175.933 176.600 0.080 0.000 1.089 84 K CA -0.518 55.777 56.287 0.014 0.000 0.907 84 K CB 1.542 34.031 32.500 -0.019 0.000 1.148 84 K HN 0.114 nan 8.250 nan 0.000 0.470 85 V N 2.198 122.201 119.914 0.147 0.000 3.001 85 V HA 0.392 4.512 4.120 0.000 0.000 0.314 85 V C -1.383 174.836 176.094 0.209 0.000 1.099 85 V CA -0.708 61.717 62.300 0.207 0.000 0.989 85 V CB 2.083 34.115 31.823 0.349 0.000 1.040 85 V HN 0.820 nan 8.190 nan 0.000 0.434 86 E N 3.881 124.177 120.200 0.160 0.000 2.165 86 E HA 0.539 4.889 4.350 0.000 0.000 0.266 86 E C -1.470 175.194 176.600 0.107 0.000 0.889 86 E CA -0.594 55.875 56.400 0.116 0.000 0.756 86 E CB 1.543 31.278 29.700 0.058 0.000 1.131 86 E HN 0.666 nan 8.360 nan 0.000 0.411 87 I N 4.478 125.097 120.570 0.081 0.000 2.339 87 I HA 0.305 4.476 4.170 0.000 0.000 0.290 87 I C -0.643 175.460 176.117 -0.024 0.000 0.994 87 I CA -0.767 60.547 61.300 0.023 0.000 1.191 87 I CB 1.333 39.316 38.000 -0.028 0.000 1.343 87 I HN 0.536 nan 8.210 nan 0.000 0.458 88 C N 7.362 126.645 119.300 -0.028 0.000 2.303 88 C HA 0.627 5.088 4.460 0.000 0.000 0.326 88 C C 0.137 175.109 174.990 -0.029 0.000 1.285 88 C CA -0.632 58.372 59.018 -0.024 0.000 1.675 88 C CB -0.044 27.692 27.740 -0.007 0.000 2.289 88 C HN 0.551 nan 8.230 nan 0.000 0.512 89 I N 3.640 124.205 120.570 -0.008 0.000 2.465 89 I HA 0.577 4.747 4.170 0.000 0.000 0.291 89 I C 0.120 176.299 176.117 0.104 0.000 1.014 89 I CA 0.347 61.662 61.300 0.026 0.000 1.093 89 I CB 1.797 39.801 38.000 0.006 0.000 1.267 89 I HN 0.802 nan 8.210 nan 0.000 0.431 90 S N 5.210 121.000 115.700 0.150 0.000 2.638 90 S HA 0.889 5.359 4.470 0.000 0.000 0.274 90 S C -0.894 173.904 174.600 0.331 0.000 1.157 90 S CA -0.713 57.616 58.200 0.216 0.000 0.826 90 S CB 2.602 65.862 63.200 0.100 0.000 1.139 90 S HN 0.626 nan 8.310 nan 0.000 0.474 91 F N -0.997 118.984 119.950 0.052 0.000 2.817 91 F HA 0.881 5.408 4.527 0.000 0.000 0.317 91 F C -1.857 173.972 175.800 0.049 0.000 1.168 91 F CA -0.776 57.260 58.000 0.059 0.000 0.911 91 F CB 0.295 39.339 39.000 0.074 0.000 1.337 91 F HN 0.824 nan 8.300 nan 0.000 0.464 92 D N -0.079 120.279 120.400 -0.071 0.000 2.895 92 D HA 0.586 5.226 4.640 0.000 0.000 0.320 92 D C 0.358 176.711 176.300 0.089 0.000 1.249 92 D CA -0.233 53.658 54.000 -0.182 0.000 0.997 92 D CB 0.786 41.528 40.800 -0.096 0.000 1.430 92 D HN 0.749 nan 8.370 nan 0.000 0.558 93 A N -0.584 122.263 122.820 0.044 0.000 2.015 93 A HA 0.280 4.601 4.320 0.000 0.000 0.219 93 A C 1.949 179.587 177.584 0.090 0.000 1.163 93 A CA 2.112 54.204 52.037 0.092 0.000 0.646 93 A CB -1.126 17.901 19.000 0.045 0.000 0.806 93 A HN 0.622 nan 8.150 nan 0.000 0.448 94 A N -0.491 122.372 122.820 0.070 0.000 1.924 94 A HA 0.343 4.663 4.320 0.000 0.000 0.211 94 A C 0.813 178.438 177.584 0.067 0.000 1.198 94 A CA 1.073 53.142 52.037 0.052 0.000 0.657 94 A CB -0.005 19.015 19.000 0.032 0.000 0.852 94 A HN 0.705 nan 8.150 nan 0.000 0.454 95 E N -2.188 118.077 120.200 0.109 0.000 2.447 95 E HA 0.573 4.924 4.350 0.000 0.000 0.279 95 E C -1.694 175.038 176.600 0.221 0.000 1.053 95 E CA -0.999 55.481 56.400 0.134 0.000 0.840 95 E CB 1.405 31.165 29.700 0.100 0.000 1.409 95 E HN -0.063 nan 8.360 nan 0.000 0.461 96 V N 0.756 120.816 119.914 0.244 0.000 2.459 96 V HA 0.473 4.593 4.120 0.000 0.000 0.295 96 V C -0.465 175.764 176.094 0.225 0.000 1.029 96 V CA -0.797 61.665 62.300 0.271 0.000 0.874 96 V CB 1.385 33.372 31.823 0.272 0.000 0.985 96 V HN 0.527 nan 8.190 nan 0.000 0.438 97 K N 2.921 123.429 120.400 0.181 0.000 2.270 97 K HA 0.797 5.117 4.320 0.000 0.000 0.255 97 K C -1.518 175.133 176.600 0.085 0.000 0.936 97 K CA -0.730 55.637 56.287 0.135 0.000 0.809 97 K CB 2.539 35.097 32.500 0.098 0.000 1.131 97 K HN 0.445 nan 8.250 nan 0.000 0.427 98 V N 4.096 124.055 119.914 0.074 0.000 2.443 98 V HA 0.295 4.415 4.120 0.000 0.000 0.293 98 V C -0.773 175.342 176.094 0.035 0.000 1.021 98 V CA -0.961 61.319 62.300 -0.032 0.000 0.848 98 V CB 1.394 33.064 31.823 -0.256 0.000 0.998 98 V HN 0.685 nan 8.190 nan 0.000 0.424 99 K N 4.636 125.033 120.400 -0.004 0.000 2.292 99 K HA 0.836 5.156 4.320 0.000 0.000 0.257 99 K C -0.810 175.797 176.600 0.013 0.000 0.940 99 K CA -0.720 55.565 56.287 -0.004 0.000 0.811 99 K CB 2.714 35.204 32.500 -0.016 0.000 1.120 99 K HN 0.494 nan 8.250 nan 0.000 0.428 100 V N -1.333 118.589 119.914 0.013 0.000 2.960 100 V HA 0.394 4.515 4.120 0.000 0.000 0.315 100 V C -1.697 174.376 176.094 -0.035 0.000 1.087 100 V CA -2.106 60.212 62.300 0.030 0.000 0.982 100 V CB 1.564 33.427 31.823 0.066 0.000 1.039 100 V HN 0.560 nan 8.190 nan 0.000 0.437 101 P HA -0.162 nan 4.420 nan 0.000 0.217 101 P C 0.294 177.551 177.300 -0.073 0.000 1.148 101 P CA 1.397 64.473 63.100 -0.040 0.000 0.834 101 P CB 0.320 32.007 31.700 -0.022 0.000 0.783 105 E N 1.721 121.674 120.200 -0.411 0.000 2.158 105 E HA 0.674 5.024 4.350 0.000 0.000 0.271 105 E C -1.897 174.514 176.600 -0.315 0.000 0.911 105 E CA -0.476 55.770 56.400 -0.258 0.000 0.767 105 E CB 1.245 30.877 29.700 -0.114 0.000 1.120 105 E HN 0.456 nan 8.360 nan 0.000 0.405 106 F N 2.380 122.364 119.950 0.058 0.000 2.422 106 F HA 0.390 4.917 4.527 -0.000 0.000 0.333 106 F C 0.405 176.275 175.800 0.115 0.000 1.095 106 F CA -0.516 57.554 58.000 0.116 0.000 1.038 106 F CB 1.593 40.716 39.000 0.206 0.000 1.156 106 F HN 0.402 nan 8.300 nan 0.000 0.483 107 E N 1.990 122.393 120.200 0.339 0.000 2.288 107 E HA 0.559 4.909 4.350 0.000 0.000 0.268 107 E C -1.795 175.025 176.600 0.367 0.000 0.885 107 E CA -0.884 55.678 56.400 0.270 0.000 0.767 107 E CB 2.959 32.760 29.700 0.168 0.000 1.220 107 E HN 0.422 nan 8.360 nan 0.000 0.427 108 F N 3.079 123.109 119.950 0.135 0.000 2.604 108 F HA 0.337 4.864 4.527 -0.000 0.000 0.316 108 F C -2.640 173.221 175.800 0.103 0.000 1.136 108 F CA -2.243 55.828 58.000 0.119 0.000 0.989 108 F CB 1.847 40.923 39.000 0.127 0.000 1.258 108 F HN 0.190 nan 8.300 nan 0.000 0.451 109 P HA 0.011 nan 4.420 nan 0.000 0.268 109 P C -0.675 176.510 177.300 -0.193 0.000 1.204 109 P CA -0.029 62.919 63.100 -0.255 0.000 0.768 109 P CB 0.698 32.220 31.700 -0.297 0.000 0.842 110 N N 3.357 122.051 118.700 -0.010 0.000 2.819 110 N HA 0.012 4.752 4.740 0.000 0.000 0.284 110 N C 1.206 176.725 175.510 0.014 0.000 1.196 110 N CA 0.041 53.129 53.050 0.063 0.000 1.114 110 N CB -0.352 38.216 38.487 0.136 0.000 1.437 110 N HN 0.250 nan 8.380 nan 0.000 0.518 111 R N 0.960 121.445 120.500 -0.025 0.000 2.091 111 R HA -0.099 4.242 4.340 0.000 0.000 0.238 111 R C 1.040 177.350 176.300 0.016 0.000 1.136 111 R CA 1.106 57.192 56.100 -0.023 0.000 0.959 111 R CB -0.029 30.256 30.300 -0.024 0.000 0.856 111 R HN 0.307 nan 8.270 nan 0.000 0.437 112 L N -0.186 121.060 121.223 0.038 0.000 2.552 112 L HA 0.128 4.469 4.340 0.000 0.000 0.227 112 L C 1.315 178.206 176.870 0.035 0.000 1.146 112 L CA 1.266 56.125 54.840 0.032 0.000 0.858 112 L CB -0.640 41.437 42.059 0.029 0.000 0.969 112 L HN 0.485 nan 8.230 nan 0.000 0.451 113 G N -0.410 108.419 108.800 0.049 0.000 2.225 113 G HA2 -0.388 3.572 3.960 0.000 0.000 0.267 113 G HA3 -0.388 3.572 3.960 0.000 0.000 0.267 113 G C 0.559 175.508 174.900 0.082 0.000 1.024 113 G CA 0.566 45.704 45.100 0.063 0.000 0.784 113 G HN 0.340 nan 8.290 nan 0.000 0.507 114 M N 0.633 120.280 119.600 0.078 0.000 2.249 114 M HA 0.262 4.742 4.480 0.000 0.000 0.340 114 M C 1.637 178.055 176.300 0.196 0.000 1.166 114 M CA 0.695 56.039 55.300 0.073 0.000 1.115 114 M CB 0.300 32.890 32.600 -0.016 0.000 1.606 114 M HN 0.356 nan 8.290 nan 0.000 0.448 115 E N 3.378 123.702 120.200 0.207 0.000 2.526 115 E HA 0.148 4.498 4.350 0.000 0.000 0.208 115 E C -0.696 176.160 176.600 0.427 0.000 0.997 115 E CA -0.039 56.553 56.400 0.320 0.000 0.961 115 E CB 0.333 30.131 29.700 0.164 0.000 1.030 115 E HN 0.668 nan 8.360 nan 0.000 0.483 116 K N 0.309 120.901 120.400 0.319 0.000 2.578 116 K HA 0.445 4.765 4.320 0.000 0.000 0.269 116 K C -1.672 174.967 176.600 0.065 0.000 0.941 116 K CA -0.749 55.725 56.287 0.312 0.000 0.847 116 K CB 1.367 33.981 32.500 0.190 0.000 1.397 116 K HN -0.074 nan 8.250 nan 0.000 0.422 117 I N 2.881 123.482 120.570 0.051 0.000 2.336 117 I HA 0.180 4.350 4.170 0.000 0.000 0.292 117 I C 0.418 176.575 176.117 0.067 0.000 0.991 117 I CA -0.401 60.891 61.300 -0.014 0.000 1.227 117 I CB 1.821 39.791 38.000 -0.050 0.000 1.366 117 I HN 0.730 nan 8.210 nan 0.000 0.466 118 Q N 4.913 124.762 119.800 0.082 0.000 2.185 118 Q HA 0.172 4.513 4.340 0.000 0.000 0.234 118 Q C -0.905 175.192 176.000 0.161 0.000 0.819 118 Q CA -0.022 55.840 55.803 0.098 0.000 0.961 118 Q CB 1.371 30.157 28.738 0.080 0.000 1.140 118 Q HN 0.619 nan 8.270 nan 0.000 0.492 119 Y N 0.723 121.034 120.300 0.017 0.000 2.457 119 Y HA 0.572 5.122 4.550 0.000 0.000 0.343 119 Y C -1.965 173.959 175.900 0.040 0.000 0.994 119 Y CA -1.495 56.621 58.100 0.027 0.000 1.031 119 Y CB 1.658 40.125 38.460 0.011 0.000 1.246 119 Y HN -0.030 nan 8.280 nan 0.000 0.449 120 L N 5.262 126.215 121.223 -0.451 0.000 2.464 120 L HA 0.968 5.308 4.340 0.000 0.000 0.266 120 L C -1.827 174.744 176.870 -0.499 0.000 0.965 120 L CA -0.399 54.266 54.840 -0.291 0.000 0.833 120 L CB 1.949 43.965 42.059 -0.073 0.000 1.296 120 L HN 0.775 nan 8.230 nan 0.000 0.405 121 A N 4.179 126.828 122.820 -0.285 0.000 2.455 121 A HA 0.826 5.146 4.320 0.000 0.000 0.300 121 A C -1.788 175.803 177.584 0.011 0.000 1.040 121 A CA -0.549 51.389 52.037 -0.165 0.000 0.697 121 A CB 1.918 20.846 19.000 -0.120 0.000 1.265 121 A HN 0.524 nan 8.150 nan 0.000 0.407 122 V N 2.848 122.789 119.914 0.045 0.000 2.448 122 V HA 0.606 4.726 4.120 0.000 0.000 0.295 122 V C -0.081 176.094 176.094 0.135 0.000 1.025 122 V CA -0.290 62.072 62.300 0.104 0.000 0.859 122 V CB 1.276 33.182 31.823 0.139 0.000 0.988 122 V HN 1.068 nan 8.190 nan 0.000 0.431 123 E N 3.400 123.699 120.200 0.165 0.000 2.433 123 E HA 0.862 5.212 4.350 0.000 0.000 0.273 123 E C 0.149 176.871 176.600 0.203 0.000 0.950 123 E CA -0.378 56.122 56.400 0.167 0.000 0.796 123 E CB 2.406 32.202 29.700 0.160 0.000 1.330 123 E HN 1.094 nan 8.360 nan 0.000 0.455 124 G N 0.990 109.894 108.800 0.174 0.000 2.568 124 G HA2 -0.202 3.758 3.960 0.000 0.000 0.222 124 G HA3 -0.202 3.758 3.960 0.000 0.000 0.222 124 G C -0.947 174.072 174.900 0.198 0.000 1.321 124 G CA -0.144 45.068 45.100 0.186 0.000 0.893 124 G HN 0.649 nan 8.290 nan 0.000 0.569 125 D N 0.782 121.319 120.400 0.228 0.000 2.845 125 D HA 0.449 5.089 4.640 0.000 0.000 0.235 125 D C -0.538 175.875 176.300 0.190 0.000 1.158 125 D CA 0.630 54.734 54.000 0.173 0.000 0.990 125 D CB -0.024 40.860 40.800 0.139 0.000 1.094 125 D HN 0.296 nan 8.370 nan 0.000 0.486 126 F N 0.998 120.913 119.950 -0.060 0.000 2.569 126 F HA 0.275 4.803 4.527 0.000 0.000 0.312 126 F C -0.600 175.120 175.800 -0.132 0.000 1.109 126 F CA -1.118 56.747 58.000 -0.224 0.000 0.919 126 F CB 1.962 40.723 39.000 -0.398 0.000 1.211 126 F HN -0.305 nan 8.300 nan 0.000 0.446 127 K N 6.199 126.212 120.400 -0.645 0.000 2.334 127 K HA 0.525 4.846 4.320 0.000 0.000 0.265 127 K C -1.398 174.847 176.600 -0.591 0.000 1.039 127 K CA -0.512 55.512 56.287 -0.439 0.000 0.920 127 K CB 1.040 33.348 32.500 -0.321 0.000 1.160 127 K HN 0.548 nan 8.250 nan 0.000 0.451 128 V N 4.862 124.605 119.914 -0.285 0.000 2.637 128 V HA 0.038 4.158 4.120 0.000 0.000 0.296 128 V C 1.209 177.215 176.094 -0.146 0.000 1.046 128 V CA 0.076 62.282 62.300 -0.156 0.000 1.066 128 V CB 1.245 33.078 31.823 0.016 0.000 0.968 128 V HN 0.782 nan 8.190 nan 0.000 0.483 129 K N 2.075 122.398 120.400 -0.127 0.000 2.436 129 K HA 0.531 4.851 4.320 0.000 0.000 0.198 129 K C 0.134 176.701 176.600 -0.055 0.000 1.174 129 K CA 0.827 57.056 56.287 -0.096 0.000 0.951 129 K CB 1.422 33.855 32.500 -0.112 0.000 1.040 129 K HN 0.847 nan 8.250 nan 0.000 0.536 130 A N 0.767 123.561 122.820 -0.042 0.000 2.594 130 A HA 0.589 4.909 4.320 0.000 0.000 0.296 130 A C -1.551 175.998 177.584 -0.059 0.000 1.056 130 A CA -0.673 51.340 52.037 -0.041 0.000 0.693 130 A CB 0.955 19.931 19.000 -0.041 0.000 1.278 130 A HN 0.034 nan 8.150 nan 0.000 0.408 131 I N 1.708 122.217 120.570 -0.102 0.000 2.439 131 I HA 0.360 4.530 4.170 0.000 0.000 0.285 131 I C -0.490 175.385 176.117 -0.402 0.000 1.021 131 I CA -0.454 60.706 61.300 -0.233 0.000 1.091 131 I CB 2.096 39.977 38.000 -0.199 0.000 1.242 131 I HN 0.651 nan 8.210 nan 0.000 0.439 132 K N 5.739 125.848 120.400 -0.485 0.000 2.267 132 K HA 0.711 5.031 4.320 0.000 0.000 0.246 132 K C -1.435 174.756 176.600 -0.682 0.000 0.954 132 K CA -0.637 55.387 56.287 -0.439 0.000 0.824 132 K CB 2.417 34.816 32.500 -0.169 0.000 1.167 132 K HN 0.222 nan 8.250 nan 0.000 0.431 133 F N 0.300 120.264 119.950 0.024 0.000 2.520 133 F HA 0.450 4.978 4.527 0.000 0.000 0.322 133 F C 0.183 175.998 175.800 0.024 0.000 1.103 133 F CA -0.543 57.474 58.000 0.028 0.000 0.926 133 F CB 2.193 41.209 39.000 0.028 0.000 1.154 133 F HN 0.382 nan 8.300 nan 0.000 0.453 134 S N 0.000 115.805 115.700 0.175 0.000 2.498 134 S HA 0.000 4.470 4.470 0.000 0.000 0.327 134 S CA 0.000 58.263 58.200 0.106 0.000 1.107 134 S CB 0.000 63.234 63.200 0.057 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517