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 1kc8_1_X DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.169 176.300 -0.219 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.253 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 H N 1.707 120.756 119.070 -0.036 0.000 2.573 2 H HA 0.836 5.392 4.556 -0.000 0.000 0.351 2 H C -0.076 175.255 175.328 0.005 0.000 1.163 2 H CA -0.611 55.453 56.048 0.027 0.000 1.205 2 H CB 2.004 31.828 29.762 0.104 0.000 1.605 2 H HN 0.750 nan 8.280 nan 0.000 0.525 3 A N 3.465 126.394 122.820 0.183 0.000 2.260 3 A HA 0.372 4.692 4.320 -0.000 0.000 0.308 3 A C -0.750 176.891 177.584 0.095 0.000 1.254 3 A CA -0.533 51.554 52.037 0.085 0.000 0.874 3 A CB 0.203 19.231 19.000 0.046 0.000 1.153 3 A HN 0.576 nan 8.150 nan 0.000 0.527 4 L N 3.749 125.012 121.223 0.066 0.000 2.296 4 L HA 0.550 4.890 4.340 -0.000 0.000 0.286 4 L C -1.132 175.772 176.870 0.056 0.000 1.023 4 L CA -0.620 54.263 54.840 0.071 0.000 0.812 4 L CB 1.757 43.840 42.059 0.040 0.000 1.223 4 L HN 0.459 nan 8.230 nan 0.000 0.421 5 V N 4.314 124.262 119.914 0.056 0.000 2.409 5 V HA 0.202 4.322 4.120 -0.000 0.000 0.290 5 V C -0.034 176.104 176.094 0.072 0.000 1.017 5 V CA -0.652 61.683 62.300 0.058 0.000 0.841 5 V CB 1.624 33.466 31.823 0.032 0.000 1.003 5 V HN 0.768 nan 8.190 nan 0.000 0.426 6 Q N 3.975 123.828 119.800 0.087 0.000 2.289 6 Q HA 0.311 4.651 4.340 -0.000 0.000 0.273 6 Q C -0.071 175.985 176.000 0.093 0.000 1.029 6 Q CA 0.300 56.156 55.803 0.088 0.000 0.896 6 Q CB 0.807 29.584 28.738 0.065 0.000 1.182 6 Q HN 0.805 nan 8.270 nan 0.000 0.385 7 L N 3.141 124.422 121.223 0.096 0.000 2.817 7 L HA 0.355 4.695 4.340 -0.000 0.000 0.248 7 L C 0.253 177.184 176.870 0.102 0.000 1.133 7 L CA -0.048 54.844 54.840 0.086 0.000 0.935 7 L CB 0.458 42.521 42.059 0.006 0.000 1.266 7 L HN 0.557 nan 8.230 nan 0.000 0.535 8 R N -0.128 120.455 120.500 0.138 0.000 2.599 8 R HA 0.517 4.857 4.340 -0.000 0.000 0.295 8 R C 0.071 176.446 176.300 0.124 0.000 0.963 8 R CA -0.557 55.643 56.100 0.167 0.000 0.883 8 R CB 1.929 32.404 30.300 0.292 0.000 1.171 8 R HN -0.029 nan 8.270 nan 0.000 0.450 9 G N 0.501 109.349 108.800 0.080 0.000 2.684 9 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.255 9 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.255 9 G C 0.689 175.569 174.900 -0.034 0.000 1.219 9 G CA -0.328 44.784 45.100 0.020 0.000 0.901 9 G HN 0.846 nan 8.290 nan 0.000 0.548 10 E N -1.180 118.980 120.200 -0.067 0.000 2.152 10 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 10 E C 0.709 177.249 176.600 -0.100 0.000 0.983 10 E CA 0.100 56.432 56.400 -0.113 0.000 0.818 10 E CB -0.206 29.433 29.700 -0.101 0.000 0.758 10 E HN 0.123 nan 8.360 nan 0.000 0.467 11 V N 3.461 123.341 119.914 -0.058 0.000 2.475 11 V HA -0.122 3.997 4.120 -0.000 0.000 0.292 11 V C 0.251 176.314 176.094 -0.052 0.000 1.003 11 V CA 0.789 63.061 62.300 -0.046 0.000 1.120 11 V CB -0.522 31.287 31.823 -0.023 0.000 0.937 11 V HN 0.504 nan 8.190 nan 0.000 0.476 12 N N 0.918 119.575 118.700 -0.071 0.000 2.984 12 N HA -0.189 4.551 4.740 -0.000 0.000 0.227 12 N C 0.126 175.544 175.510 -0.153 0.000 0.903 12 N CA 1.555 54.553 53.050 -0.087 0.000 0.995 12 N CB -0.837 37.621 38.487 -0.048 0.000 1.065 12 N HN 0.900 nan 8.380 nan 0.000 0.585 13 M N 0.739 120.220 119.600 -0.198 0.000 2.180 13 M HA 0.311 4.791 4.480 -0.000 0.000 0.358 13 M C 0.325 176.457 176.300 -0.281 0.000 1.233 13 M CA -0.295 54.794 55.300 -0.352 0.000 1.114 13 M CB 0.734 32.921 32.600 -0.687 0.000 1.594 13 M HN -0.037 nan 8.290 nan 0.000 0.467 14 H N 3.126 122.109 119.070 -0.145 0.000 3.163 14 H HA -0.061 4.495 4.556 -0.000 0.000 0.321 14 H C 0.828 176.080 175.328 -0.126 0.000 1.006 14 H CA 1.078 57.069 56.048 -0.095 0.000 1.344 14 H CB 0.415 30.147 29.762 -0.049 0.000 1.272 14 H HN 0.854 nan 8.280 nan 0.000 0.594 15 T N 1.571 116.164 114.554 0.065 0.000 2.777 15 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 15 T C 1.494 176.182 174.700 -0.020 0.000 1.040 15 T CA 1.390 63.486 62.100 -0.006 0.000 1.141 15 T CB -0.071 68.797 68.868 0.000 0.000 0.868 15 T HN 0.702 nan 8.240 nan 0.000 0.444 16 D N 1.209 121.605 120.400 -0.006 0.000 2.310 16 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 16 D C 1.823 178.100 176.300 -0.038 0.000 0.965 16 D CA 0.581 54.562 54.000 -0.031 0.000 0.879 16 D CB -0.524 40.250 40.800 -0.044 0.000 0.921 16 D HN 0.408 nan 8.370 nan 0.000 0.510 17 I N -0.188 120.363 120.570 -0.032 0.000 2.480 17 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 17 I C 2.724 178.764 176.117 -0.129 0.000 1.124 17 I CA 0.442 61.702 61.300 -0.067 0.000 1.444 17 I CB -0.275 37.672 38.000 -0.089 0.000 1.098 17 I HN 0.007 nan 8.210 nan 0.000 0.428 18 Q N 0.954 120.665 119.800 -0.149 0.000 2.079 18 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 18 Q C 1.643 177.568 176.000 -0.125 0.000 0.974 18 Q CA 1.617 57.324 55.803 -0.161 0.000 0.840 18 Q CB 0.152 28.802 28.738 -0.147 0.000 0.898 18 Q HN 0.418 nan 8.270 nan 0.000 0.430 19 D N -0.540 119.806 120.400 -0.090 0.000 2.144 19 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 19 D C 1.782 178.033 176.300 -0.083 0.000 0.984 19 D CA 1.514 55.469 54.000 -0.075 0.000 0.834 19 D CB -0.290 40.479 40.800 -0.051 0.000 0.955 19 D HN 0.238 nan 8.370 nan 0.000 0.465 20 T N 1.228 115.736 114.554 -0.077 0.000 2.708 20 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 20 T C 2.214 176.864 174.700 -0.082 0.000 1.037 20 T CA 0.563 62.622 62.100 -0.068 0.000 1.146 20 T CB -0.272 68.564 68.868 -0.053 0.000 0.865 20 T HN 0.133 nan 8.240 nan 0.000 0.435 21 L N 0.546 121.705 121.223 -0.107 0.000 2.083 21 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 21 L C 2.662 179.404 176.870 -0.213 0.000 1.083 21 L CA 1.388 56.151 54.840 -0.128 0.000 0.752 21 L CB -0.498 41.478 42.059 -0.138 0.000 0.899 21 L HN 0.346 nan 8.230 nan 0.000 0.433 22 E N -0.364 119.682 120.200 -0.256 0.000 2.208 22 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 22 E C 2.212 178.688 176.600 -0.207 0.000 0.988 22 E CA 0.933 57.085 56.400 -0.413 0.000 0.828 22 E CB -0.016 29.535 29.700 -0.249 0.000 0.763 22 E HN 0.496 nan 8.360 nan 0.000 0.478 23 M N 0.106 119.645 119.600 -0.101 0.000 2.476 23 M HA -0.037 4.443 4.480 -0.000 0.000 0.262 23 M C 1.265 177.562 176.300 -0.005 0.000 1.079 23 M CA 0.846 56.124 55.300 -0.037 0.000 1.104 23 M CB 0.297 32.873 32.600 -0.040 0.000 1.409 23 M HN 0.061 nan 8.290 nan 0.000 0.467 24 L N 0.520 121.728 121.223 -0.024 0.000 2.728 24 L HA 0.145 4.485 4.340 -0.000 0.000 0.235 24 L C 0.100 176.976 176.870 0.009 0.000 1.197 24 L CA -0.253 54.606 54.840 0.032 0.000 0.992 24 L CB -0.429 41.651 42.059 0.034 0.000 1.263 24 L HN 0.394 nan 8.230 nan 0.000 0.484 25 N N 1.217 119.905 118.700 -0.019 0.000 2.741 25 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 25 N C -0.056 175.471 175.510 0.028 0.000 1.112 25 N CA 1.175 54.256 53.050 0.052 0.000 0.750 25 N CB -1.325 37.227 38.487 0.109 0.000 1.119 25 N HN 0.564 nan 8.380 nan 0.000 0.561 26 I N -2.267 118.209 120.570 -0.158 0.000 2.382 26 I HA 0.397 4.567 4.170 -0.000 0.000 0.286 26 I C 0.278 176.239 176.117 -0.259 0.000 1.002 26 I CA -0.630 60.653 61.300 -0.028 0.000 1.135 26 I CB 1.147 39.156 38.000 0.014 0.000 1.288 26 I HN -0.087 nan 8.210 nan 0.000 0.448 27 H N 4.689 123.742 119.070 -0.028 0.000 2.893 27 H HA 0.448 5.004 4.556 -0.000 0.000 0.270 27 H C -0.628 174.320 175.328 -0.632 0.000 1.095 27 H CA -0.171 55.711 56.048 -0.278 0.000 1.186 27 H CB 0.266 29.856 29.762 -0.288 0.000 1.562 27 H HN 0.581 nan 8.280 nan 0.000 0.536 28 H N -0.944 117.974 119.070 -0.252 0.000 3.016 28 H HA 0.225 4.781 4.556 -0.000 0.000 0.362 28 H C -0.506 174.647 175.328 -0.292 0.000 1.233 28 H CA -0.951 54.853 56.048 -0.407 0.000 1.124 28 H CB 1.698 30.963 29.762 -0.829 0.000 1.850 28 H HN -0.138 nan 8.280 nan 0.000 0.549 29 V N 2.430 122.332 119.914 -0.020 0.000 2.763 29 V HA -0.105 4.015 4.120 -0.000 0.000 0.306 29 V C 0.780 176.916 176.094 0.070 0.000 1.059 29 V CA 0.431 62.748 62.300 0.029 0.000 1.138 29 V CB 0.194 32.041 31.823 0.040 0.000 0.940 29 V HN 0.903 nan 8.190 nan 0.000 0.489 30 N N 0.543 119.314 118.700 0.119 0.000 2.965 30 N HA -0.182 4.558 4.740 -0.000 0.000 0.232 30 N C 0.213 175.872 175.510 0.248 0.000 0.913 30 N CA 1.206 54.351 53.050 0.158 0.000 0.981 30 N CB -1.372 37.192 38.487 0.129 0.000 1.077 30 N HN 0.908 nan 8.380 nan 0.000 0.589 31 H N -0.364 118.752 119.070 0.077 0.000 2.582 31 H HA 0.419 4.975 4.556 -0.000 0.000 0.345 31 H C 0.145 175.504 175.328 0.052 0.000 1.104 31 H CA 0.071 56.164 56.048 0.074 0.000 1.390 31 H CB 1.437 31.270 29.762 0.119 0.000 1.461 31 H HN 0.283 nan 8.280 nan 0.000 0.551 32 C N 3.445 122.810 119.300 0.109 0.000 2.498 32 C HA 0.526 4.986 4.460 -0.000 0.000 0.316 32 C C 0.066 175.074 174.990 0.029 0.000 1.209 32 C CA -0.146 58.907 59.018 0.059 0.000 1.518 32 C CB 1.311 29.072 27.740 0.033 0.000 2.147 32 C HN 0.858 nan 8.230 nan 0.000 0.483 33 T N 4.413 118.982 114.554 0.026 0.000 2.901 33 T HA 0.679 5.029 4.350 -0.000 0.000 0.293 33 T C -1.395 173.299 174.700 -0.010 0.000 1.084 33 T CA -0.474 61.630 62.100 0.006 0.000 1.008 33 T CB 1.086 69.964 68.868 0.017 0.000 1.170 33 T HN 0.704 nan 8.240 nan 0.000 0.509 34 L N 2.832 124.032 121.223 -0.038 0.000 2.296 34 L HA 0.811 5.151 4.340 -0.000 0.000 0.286 34 L C -0.452 176.339 176.870 -0.133 0.000 1.023 34 L CA -1.139 53.664 54.840 -0.063 0.000 0.812 34 L CB 1.694 43.711 42.059 -0.070 0.000 1.223 34 L HN 0.381 nan 8.230 nan 0.000 0.421 35 V N 4.925 124.742 119.914 -0.163 0.000 2.588 35 V HA 0.594 4.714 4.120 -0.000 0.000 0.304 35 V C -2.471 173.390 176.094 -0.389 0.000 1.042 35 V CA -2.116 59.959 62.300 -0.375 0.000 0.877 35 V CB 2.627 34.250 31.823 -0.334 0.000 0.996 35 V HN 0.489 nan 8.190 nan 0.000 0.425 36 P HA 0.191 nan 4.420 nan 0.000 0.269 36 P C -0.842 176.324 177.300 -0.223 0.000 1.215 36 P CA 0.109 63.009 63.100 -0.334 0.000 0.780 36 P CB 0.348 31.881 31.700 -0.278 0.000 0.898 37 E N 1.337 121.453 120.200 -0.140 0.000 1.924 37 E HA 0.185 4.535 4.350 -0.000 0.000 0.261 37 E C -0.380 176.232 176.600 0.019 0.000 1.088 37 E CA -0.035 56.327 56.400 -0.063 0.000 0.909 37 E CB -0.007 29.610 29.700 -0.139 0.000 1.112 37 E HN 0.397 nan 8.360 nan 0.000 0.425 38 T N 0.805 115.424 114.554 0.108 0.000 2.930 38 T HA 0.111 4.461 4.350 -0.000 0.000 0.290 38 T C 0.653 175.413 174.700 0.101 0.000 1.052 38 T CA -0.862 61.310 62.100 0.120 0.000 1.017 38 T CB 1.632 70.616 68.868 0.194 0.000 1.137 38 T HN 0.179 nan 8.240 nan 0.000 0.511 39 D N 1.194 121.627 120.400 0.056 0.000 2.104 39 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 39 D C 2.230 178.538 176.300 0.014 0.000 0.994 39 D CA 1.525 55.544 54.000 0.031 0.000 0.830 39 D CB -0.376 40.432 40.800 0.013 0.000 0.959 39 D HN 0.602 nan 8.370 nan 0.000 0.452 40 A N -0.052 122.759 122.820 -0.015 0.000 1.902 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 40 A C 2.111 179.623 177.584 -0.120 0.000 1.181 40 A CA 1.166 53.145 52.037 -0.095 0.000 0.623 40 A CB -1.031 17.867 19.000 -0.169 0.000 0.818 40 A HN 0.292 nan 8.150 nan 0.000 0.443 41 Y N -0.994 119.291 120.300 -0.025 0.000 2.337 41 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 41 Y C 2.619 178.491 175.900 -0.048 0.000 1.123 41 Y CA 1.429 59.509 58.100 -0.034 0.000 1.201 41 Y CB -0.074 38.370 38.460 -0.027 0.000 1.011 41 Y HN 0.272 nan 8.280 nan 0.000 0.545 42 R N 0.115 120.685 120.500 0.118 0.000 2.073 42 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 42 R C 2.480 178.779 176.300 -0.003 0.000 1.134 42 R CA 1.493 57.622 56.100 0.048 0.000 0.952 42 R CB -0.759 29.575 30.300 0.056 0.000 0.850 42 R HN 0.406 nan 8.270 nan 0.000 0.433 43 G N 0.508 109.305 108.800 -0.005 0.000 2.422 43 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 43 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 43 G C 1.426 176.306 174.900 -0.033 0.000 1.146 43 G CA 0.888 45.976 45.100 -0.021 0.000 0.769 43 G HN 0.235 nan 8.290 nan 0.000 0.547 44 M N 0.554 120.133 119.600 -0.036 0.000 2.067 44 M HA -0.083 4.397 4.480 -0.000 0.000 0.260 44 M C 2.891 179.159 176.300 -0.053 0.000 1.069 44 M CA 1.785 57.063 55.300 -0.037 0.000 1.117 44 M CB -0.589 31.996 32.600 -0.024 0.000 1.334 44 M HN 0.233 nan 8.290 nan 0.000 0.407 45 V N -1.470 118.388 119.914 -0.094 0.000 2.594 45 V HA -0.117 4.003 4.120 -0.000 0.000 0.253 45 V C 2.276 178.237 176.094 -0.220 0.000 1.069 45 V CA 1.721 63.884 62.300 -0.229 0.000 1.082 45 V CB -1.603 29.934 31.823 -0.477 0.000 0.680 45 V HN 0.383 nan 8.190 nan 0.000 0.469 46 A N 0.415 123.156 122.820 -0.132 0.000 1.930 46 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 46 A C 2.402 179.986 177.584 -0.000 0.000 1.175 46 A CA 1.932 53.937 52.037 -0.054 0.000 0.627 46 A CB -0.557 18.430 19.000 -0.021 0.000 0.815 46 A HN 0.624 nan 8.150 nan 0.000 0.443 47 K N -0.489 119.911 120.400 -0.001 0.000 2.217 47 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 47 K C 1.197 177.850 176.600 0.088 0.000 1.051 47 K CA 1.178 57.486 56.287 0.034 0.000 0.952 47 K CB -0.024 32.481 32.500 0.008 0.000 0.736 47 K HN 0.234 nan 8.250 nan 0.000 0.453 48 V N 1.988 121.940 119.914 0.063 0.000 3.608 48 V HA -0.111 4.009 4.120 -0.000 0.000 0.269 48 V C 1.841 178.045 176.094 0.183 0.000 1.245 48 V CA 0.498 62.878 62.300 0.133 0.000 1.138 48 V CB -0.329 31.524 31.823 0.050 0.000 0.841 48 V HN 0.470 nan 8.190 nan 0.000 0.451 49 N N 1.648 120.412 118.700 0.107 0.000 2.165 49 N HA -0.273 4.467 4.740 -0.000 0.000 0.198 49 N C 1.148 176.718 175.510 0.100 0.000 0.999 49 N CA 2.217 55.351 53.050 0.140 0.000 0.893 49 N CB -0.021 38.539 38.487 0.123 0.000 1.025 49 N HN 0.535 nan 8.380 nan 0.000 0.456 50 D N -1.358 119.032 120.400 -0.017 0.000 2.340 50 D HA -0.014 4.626 4.640 -0.000 0.000 0.220 50 D C 0.130 176.058 176.300 -0.620 0.000 1.039 50 D CA 0.342 54.136 54.000 -0.344 0.000 0.866 50 D CB -0.029 40.444 40.800 -0.545 0.000 0.913 50 D HN 0.378 nan 8.370 nan 0.000 0.523 51 F N 0.206 120.173 119.950 0.027 0.000 2.775 51 F HA 0.259 4.786 4.527 -0.000 0.000 0.313 51 F C 0.260 176.072 175.800 0.020 0.000 1.121 51 F CA -0.410 57.596 58.000 0.010 0.000 1.206 51 F CB 0.852 39.852 39.000 -0.000 0.000 1.052 51 F HN -0.305 nan 8.300 nan 0.000 0.524 52 V N -0.143 119.870 119.914 0.166 0.000 3.165 52 V HA 0.903 5.023 4.120 -0.000 0.000 0.309 52 V C -1.380 174.787 176.094 0.122 0.000 1.267 52 V CA -1.028 61.360 62.300 0.147 0.000 1.067 52 V CB 2.308 34.229 31.823 0.163 0.000 1.082 52 V HN -0.019 nan 8.190 nan 0.000 0.451 53 A N 2.040 124.906 122.820 0.077 0.000 2.381 53 A HA 0.923 5.243 4.320 -0.000 0.000 0.299 53 A C -1.228 176.321 177.584 -0.059 0.000 1.049 53 A CA -0.350 51.619 52.037 -0.114 0.000 0.715 53 A CB 1.087 19.921 19.000 -0.277 0.000 1.222 53 A HN 1.461 nan 8.150 nan 0.000 0.428 54 F N 0.476 120.260 119.950 -0.277 0.000 2.643 54 F HA 0.975 5.502 4.527 -0.000 0.000 0.314 54 F C 0.100 175.759 175.800 -0.235 0.000 1.096 54 F CA -0.383 57.484 58.000 -0.222 0.000 0.953 54 F CB 1.439 40.333 39.000 -0.178 0.000 1.345 54 F HN 1.299 nan 8.300 nan 0.000 0.468 55 G N 0.487 109.266 108.800 -0.036 0.000 2.325 55 G HA2 0.324 4.284 3.960 -0.000 0.000 0.297 55 G HA3 0.324 4.284 3.960 -0.000 0.000 0.297 55 G C -2.385 172.685 174.900 0.284 0.000 1.448 55 G CA -1.026 44.047 45.100 -0.044 0.000 0.838 55 G HN 1.038 nan 8.290 nan 0.000 0.579 56 E N 1.446 121.868 120.200 0.371 0.000 2.105 56 E HA 0.460 4.810 4.350 -0.000 0.000 0.285 56 E C -1.984 174.679 176.600 0.105 0.000 1.055 56 E CA -1.779 54.764 56.400 0.238 0.000 0.843 56 E CB 1.300 31.087 29.700 0.144 0.000 1.067 56 E HN 0.261 nan 8.360 nan 0.000 0.398 57 P HA 0.041 nan 4.420 nan 0.000 0.278 57 P C -0.661 176.656 177.300 0.029 0.000 1.258 57 P CA -0.535 62.589 63.100 0.040 0.000 0.811 57 P CB 1.276 32.992 31.700 0.027 0.000 1.063 58 S N 0.060 115.777 115.700 0.028 0.000 2.601 58 S HA 0.064 4.534 4.470 -0.000 0.000 0.271 58 S C 1.444 176.061 174.600 0.029 0.000 1.305 58 S CA -0.161 58.056 58.200 0.029 0.000 1.022 58 S CB 1.005 64.222 63.200 0.029 0.000 0.940 58 S HN 0.458 nan 8.310 nan 0.000 0.525 59 Q N 1.460 121.285 119.800 0.041 0.000 2.062 59 Q HA -0.254 4.086 4.340 -0.000 0.000 0.209 59 Q C 1.776 177.799 176.000 0.037 0.000 0.996 59 Q CA 2.723 58.558 55.803 0.053 0.000 0.859 59 Q CB -0.569 28.218 28.738 0.083 0.000 0.920 59 Q HN 0.909 nan 8.270 nan 0.000 0.415 60 E N -0.846 119.373 120.200 0.032 0.000 2.033 60 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 60 E C 2.118 178.728 176.600 0.017 0.000 1.011 60 E CA 1.806 58.219 56.400 0.023 0.000 0.815 60 E CB -0.462 29.250 29.700 0.020 0.000 0.755 60 E HN 0.434 nan 8.360 nan 0.000 0.451 61 T N 2.037 116.601 114.554 0.016 0.000 2.699 61 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 61 T C 1.884 176.587 174.700 0.006 0.000 1.036 61 T CA 1.175 63.282 62.100 0.011 0.000 1.147 61 T CB -0.343 68.534 68.868 0.015 0.000 0.862 61 T HN 0.022 nan 8.240 nan 0.000 0.446 62 L N 1.283 122.510 121.223 0.006 0.000 2.042 62 L HA -0.059 4.280 4.340 -0.000 0.000 0.210 62 L C 2.298 179.164 176.870 -0.006 0.000 1.076 62 L CA 1.788 56.626 54.840 -0.004 0.000 0.749 62 L CB -0.697 41.357 42.059 -0.008 0.000 0.893 62 L HN 0.275 nan 8.230 nan 0.000 0.432 63 E N -1.355 118.847 120.200 0.003 0.000 2.077 63 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 63 E C 1.915 178.514 176.600 -0.001 0.000 0.989 63 E CA 1.769 58.171 56.400 0.005 0.000 0.800 63 E CB -0.101 29.608 29.700 0.016 0.000 0.746 63 E HN 0.556 nan 8.360 nan 0.000 0.452 64 T N 0.425 114.979 114.554 -0.001 0.000 2.777 64 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 64 T C 2.044 176.735 174.700 -0.014 0.000 1.040 64 T CA 0.940 63.036 62.100 -0.006 0.000 1.141 64 T CB -0.136 68.730 68.868 -0.004 0.000 0.868 64 T HN -0.021 nan 8.240 nan 0.000 0.444 65 V N 1.367 121.273 119.914 -0.014 0.000 2.358 65 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 65 V C 2.490 178.563 176.094 -0.034 0.000 1.047 65 V CA 1.242 63.530 62.300 -0.021 0.000 1.035 65 V CB -0.623 31.191 31.823 -0.015 0.000 0.658 65 V HN 0.418 nan 8.190 nan 0.000 0.452 66 L N -0.036 121.166 121.223 -0.034 0.000 2.012 66 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 66 L C 2.741 179.576 176.870 -0.057 0.000 1.073 66 L CA 1.820 56.631 54.840 -0.049 0.000 0.748 66 L CB -0.765 41.271 42.059 -0.038 0.000 0.891 66 L HN 0.386 nan 8.230 nan 0.000 0.431 67 A N -1.162 121.636 122.820 -0.036 0.000 1.877 67 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 67 A C 2.408 179.963 177.584 -0.048 0.000 1.186 67 A CA 2.496 54.513 52.037 -0.033 0.000 0.620 67 A CB -0.950 18.043 19.000 -0.013 0.000 0.822 67 A HN 0.385 nan 8.150 nan 0.000 0.443 68 T N -1.726 112.803 114.554 -0.042 0.000 2.904 68 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 68 T C 1.355 176.021 174.700 -0.056 0.000 1.059 68 T CA 1.131 63.204 62.100 -0.045 0.000 1.137 68 T CB -0.133 68.713 68.868 -0.036 0.000 0.879 68 T HN 0.360 nan 8.240 nan 0.000 0.467 69 R N 0.402 120.863 120.500 -0.064 0.000 2.629 69 R HA 0.493 4.833 4.340 -0.000 0.000 0.408 69 R C -0.061 176.174 176.300 -0.109 0.000 1.057 69 R CA -0.169 55.884 56.100 -0.077 0.000 1.119 69 R CB 0.287 30.553 30.300 -0.057 0.000 1.403 69 R HN 0.297 nan 8.270 nan 0.000 0.576 70 A N 1.191 123.932 122.820 -0.132 0.000 2.302 70 A HA 0.563 4.883 4.320 -0.000 0.000 0.285 70 A C -0.262 177.179 177.584 -0.239 0.000 1.105 70 A CA -0.113 51.821 52.037 -0.173 0.000 0.816 70 A CB 0.913 19.805 19.000 -0.180 0.000 1.067 70 A HN 0.178 nan 8.150 nan 0.000 0.489 71 E N 1.038 121.084 120.200 -0.257 0.000 2.383 71 E HA 0.411 4.761 4.350 -0.000 0.000 0.275 71 E C -2.812 173.597 176.600 -0.319 0.000 0.918 71 E CA -1.922 54.304 56.400 -0.289 0.000 0.764 71 E CB 2.135 31.726 29.700 -0.182 0.000 1.252 71 E HN 0.395 nan 8.360 nan 0.000 0.449 72 P HA -0.006 nan 4.420 nan 0.000 0.273 72 P C 0.520 177.777 177.300 -0.073 0.000 1.250 72 P CA -0.372 62.607 63.100 -0.201 0.000 0.793 72 P CB 0.574 32.226 31.700 -0.080 0.000 1.011 73 L N -0.020 121.207 121.223 0.006 0.000 2.127 73 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 73 L C 0.628 177.500 176.870 0.004 0.000 1.089 73 L CA 2.026 56.873 54.840 0.013 0.000 0.757 73 L CB -0.770 41.314 42.059 0.042 0.000 0.899 73 L HN 0.446 nan 8.230 nan 0.000 0.434 74 E N -2.228 117.978 120.200 0.009 0.000 2.308 74 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 74 E C -0.294 176.309 176.600 0.005 0.000 0.890 74 E CA -0.108 56.296 56.400 0.007 0.000 0.754 74 E CB 1.750 31.461 29.700 0.019 0.000 1.207 74 E HN 0.083 nan 8.360 nan 0.000 0.426 75 G N 2.181 110.978 108.800 -0.005 0.000 2.603 75 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 75 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 75 G C -0.182 174.700 174.900 -0.030 0.000 1.286 75 G CA -0.499 44.599 45.100 -0.004 0.000 0.871 75 G HN 0.581 nan 8.290 nan 0.000 0.568 76 D N 0.353 120.742 120.400 -0.019 0.000 2.194 76 D HA 0.249 4.889 4.640 -0.000 0.000 0.204 76 D C 2.095 178.363 176.300 -0.054 0.000 0.964 76 D CA 1.420 55.400 54.000 -0.034 0.000 0.846 76 D CB -0.329 40.464 40.800 -0.012 0.000 0.962 76 D HN 1.283 nan 8.370 nan 0.000 0.490 77 A N 1.702 124.507 122.820 -0.025 0.000 2.602 77 A HA -0.167 4.153 4.320 -0.000 0.000 0.256 77 A C -0.220 177.268 177.584 -0.161 0.000 0.956 77 A CA 0.491 52.516 52.037 -0.021 0.000 0.878 77 A CB -0.071 18.982 19.000 0.089 0.000 0.834 77 A HN -0.001 nan 8.150 nan 0.000 0.473 78 D N 1.387 121.732 120.400 -0.093 0.000 2.350 78 D HA 0.362 5.002 4.640 -0.000 0.000 0.249 78 D C 0.005 176.155 176.300 -0.250 0.000 1.119 78 D CA 0.014 53.931 54.000 -0.138 0.000 0.886 78 D CB 1.104 41.880 40.800 -0.039 0.000 1.195 78 D HN 0.219 nan 8.370 nan 0.000 0.437 79 V N 3.818 123.526 119.914 -0.343 0.000 2.299 79 V HA 0.164 4.284 4.120 -0.000 0.000 0.255 79 V C -0.013 176.043 176.094 -0.063 0.000 1.100 79 V CA -0.445 61.622 62.300 -0.388 0.000 0.938 79 V CB -0.012 31.502 31.823 -0.514 0.000 1.139 79 V HN 0.507 nan 8.190 nan 0.000 0.490 80 D N 1.610 122.072 120.400 0.105 0.000 2.525 80 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 80 D C 0.731 177.145 176.300 0.190 0.000 1.072 80 D CA -0.855 53.215 54.000 0.117 0.000 1.067 80 D CB 0.767 41.627 40.800 0.100 0.000 1.282 80 D HN 0.084 nan 8.370 nan 0.000 0.587 81 D N -0.221 120.260 120.400 0.134 0.000 2.126 81 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 81 D C 1.507 177.901 176.300 0.157 0.000 1.001 81 D CA 1.677 55.757 54.000 0.134 0.000 0.841 81 D CB -0.051 40.802 40.800 0.088 0.000 0.949 81 D HN 0.747 nan 8.370 nan 0.000 0.446 82 E N -0.242 120.041 120.200 0.139 0.000 2.070 82 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 82 E C 2.162 178.855 176.600 0.156 0.000 1.004 82 E CA 1.351 57.819 56.400 0.114 0.000 0.805 82 E CB -0.329 29.429 29.700 0.096 0.000 0.744 82 E HN 0.374 nan 8.360 nan 0.000 0.451 83 W N 0.573 121.926 121.300 0.088 0.000 2.333 83 W HA -0.273 4.387 4.660 0.000 0.000 0.316 83 W C 2.146 178.775 176.519 0.182 0.000 1.215 83 W CA 2.087 59.536 57.345 0.174 0.000 1.278 83 W CB -0.456 29.092 29.460 0.146 0.000 1.154 83 W HN -0.030 nan 8.180 nan 0.000 0.486 84 V N 1.177 121.418 119.914 0.546 0.000 2.282 84 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 84 V C 2.423 178.627 176.094 0.183 0.000 1.057 84 V CA 2.394 64.953 62.300 0.431 0.000 1.032 84 V CB -1.910 30.107 31.823 0.323 0.000 0.645 84 V HN 0.375 nan 8.190 nan 0.000 0.447 85 A N -0.417 122.469 122.820 0.110 0.000 1.898 85 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 85 A C 2.086 179.620 177.584 -0.085 0.000 1.181 85 A CA 1.677 53.730 52.037 0.027 0.000 0.620 85 A CB -0.433 18.582 19.000 0.025 0.000 0.819 85 A HN 0.648 nan 8.150 nan 0.000 0.442 86 E N -1.486 118.601 120.200 -0.188 0.000 2.502 86 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 86 E C 0.680 176.876 176.600 -0.673 0.000 1.062 86 E CA 0.393 56.560 56.400 -0.387 0.000 0.867 86 E CB 0.019 29.454 29.700 -0.441 0.000 0.888 86 E HN 0.716 nan 8.360 nan 0.000 0.510 87 H N -1.229 117.582 119.070 -0.432 0.000 3.583 87 H HA 0.197 4.753 4.556 -0.000 0.000 0.251 87 H C 0.512 175.685 175.328 -0.258 0.000 1.060 87 H CA 0.424 56.141 56.048 -0.551 0.000 1.159 87 H CB 1.195 30.111 29.762 -1.409 0.000 1.496 87 H HN -0.039 nan 8.280 nan 0.000 0.540 88 T N 0.317 114.878 114.554 0.012 0.000 2.841 88 T HA 0.140 4.490 4.350 -0.000 0.000 0.276 88 T C 0.756 175.497 174.700 0.070 0.000 1.003 88 T CA -0.637 61.548 62.100 0.142 0.000 0.995 88 T CB 1.696 70.767 68.868 0.338 0.000 1.260 88 T HN -0.004 nan 8.240 nan 0.000 0.581 89 D N -0.545 119.880 120.400 0.041 0.000 2.277 89 D HA 0.046 4.686 4.640 -0.000 0.000 0.208 89 D C 0.221 176.278 176.300 -0.406 0.000 0.962 89 D CA 1.082 54.931 54.000 -0.251 0.000 0.865 89 D CB 0.037 40.572 40.800 -0.443 0.000 0.939 89 D HN 0.417 nan 8.370 nan 0.000 0.510 90 Y N 1.130 121.463 120.300 0.054 0.000 2.340 90 Y HA 0.163 4.713 4.550 -0.000 0.000 0.327 90 Y C 1.567 177.494 175.900 0.045 0.000 1.321 90 Y CA -0.596 57.539 58.100 0.058 0.000 1.433 90 Y CB 0.596 39.107 38.460 0.084 0.000 1.373 90 Y HN -0.261 nan 8.280 nan 0.000 0.538 91 D N -0.670 119.839 120.400 0.181 0.000 2.392 91 D HA 0.056 4.696 4.640 -0.000 0.000 0.206 91 D C -0.455 175.915 176.300 0.116 0.000 1.046 91 D CA 0.685 54.747 54.000 0.103 0.000 0.865 91 D CB 0.348 41.184 40.800 0.060 0.000 0.969 91 D HN 0.655 nan 8.370 nan 0.000 0.509 92 D N -0.874 119.618 120.400 0.154 0.000 2.710 92 D HA 0.068 4.708 4.640 -0.000 0.000 0.276 92 D C 0.990 177.366 176.300 0.128 0.000 1.267 92 D CA -0.667 53.410 54.000 0.127 0.000 0.772 92 D CB 0.674 41.527 40.800 0.088 0.000 1.299 92 D HN -0.206 nan 8.370 nan 0.000 0.421 93 I N 0.378 121.009 120.570 0.102 0.000 2.145 93 I HA -0.327 3.843 4.170 -0.000 0.000 0.244 93 I C 2.268 178.414 176.117 0.049 0.000 1.075 93 I CA 1.808 63.150 61.300 0.071 0.000 1.332 93 I CB -0.434 37.597 38.000 0.051 0.000 1.033 93 I HN 0.336 nan 8.210 nan 0.000 0.410 94 S N 0.709 116.443 115.700 0.057 0.000 2.370 94 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 94 S C 2.107 176.758 174.600 0.085 0.000 1.033 94 S CA 1.453 59.689 58.200 0.060 0.000 1.011 94 S CB -0.792 62.437 63.200 0.049 0.000 0.852 94 S HN 0.688 nan 8.310 nan 0.000 0.457 95 G N 1.530 110.395 108.800 0.107 0.000 2.418 95 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 95 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 95 G C 1.367 176.260 174.900 -0.011 0.000 1.158 95 G CA 0.897 46.108 45.100 0.184 0.000 0.771 95 G HN 0.406 nan 8.290 nan 0.000 0.545 96 L N 1.511 122.632 121.223 -0.171 0.000 1.988 96 L HA 0.188 4.528 4.340 -0.000 0.000 0.207 96 L C 3.120 179.809 176.870 -0.301 0.000 1.071 96 L CA 2.211 56.752 54.840 -0.498 0.000 0.744 96 L CB -1.159 40.782 42.059 -0.196 0.000 0.893 96 L HN 0.252 nan 8.230 nan 0.000 0.433 97 A N -0.560 122.196 122.820 -0.107 0.000 1.869 97 A HA -0.358 3.962 4.320 -0.000 0.000 0.218 97 A C 2.345 179.910 177.584 -0.032 0.000 1.203 97 A CA 2.417 54.423 52.037 -0.052 0.000 0.638 97 A CB -1.546 17.458 19.000 0.008 0.000 0.831 97 A HN 0.584 nan 8.150 nan 0.000 0.450 98 F N 0.959 120.855 119.950 -0.089 0.000 2.091 98 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 98 F C 2.539 178.300 175.800 -0.065 0.000 1.103 98 F CA 1.515 59.484 58.000 -0.051 0.000 1.228 98 F CB -0.580 38.416 39.000 -0.007 0.000 0.984 98 F HN 0.265 nan 8.300 nan 0.000 0.477 99 A N 0.538 123.278 122.820 -0.133 0.000 1.902 99 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 99 A C 2.342 179.782 177.584 -0.240 0.000 1.181 99 A CA 1.837 53.758 52.037 -0.194 0.000 0.623 99 A CB -1.147 17.685 19.000 -0.280 0.000 0.818 99 A HN 0.516 nan 8.150 nan 0.000 0.443 100 L N -0.877 120.206 121.223 -0.232 0.000 1.976 100 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 100 L C 2.645 179.397 176.870 -0.196 0.000 1.071 100 L CA 1.319 56.051 54.840 -0.179 0.000 0.746 100 L CB -0.632 41.339 42.059 -0.146 0.000 0.890 100 L HN 0.371 nan 8.230 nan 0.000 0.432 101 L N -0.162 120.930 121.223 -0.219 0.000 2.043 101 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 101 L C 2.476 179.173 176.870 -0.287 0.000 1.075 101 L CA 1.736 56.442 54.840 -0.223 0.000 0.752 101 L CB -0.487 41.458 42.059 -0.192 0.000 0.891 101 L HN 0.405 nan 8.230 nan 0.000 0.432 102 S N -1.097 114.339 115.700 -0.441 0.000 2.701 102 S HA -0.001 4.469 4.470 -0.000 0.000 0.220 102 S C 0.419 174.883 174.600 -0.226 0.000 0.954 102 S CA -0.219 57.749 58.200 -0.388 0.000 0.936 102 S CB -0.484 62.347 63.200 -0.614 0.000 0.777 102 S HN 0.498 nan 8.310 nan 0.000 0.518 103 E N 0.149 120.234 120.200 -0.192 0.000 2.228 103 E HA -0.249 4.101 4.350 -0.000 0.000 0.213 103 E C 0.331 176.884 176.600 -0.080 0.000 1.282 103 E CA 0.651 56.975 56.400 -0.127 0.000 0.707 103 E CB -1.294 28.338 29.700 -0.114 0.000 1.150 103 E HN 0.575 nan 8.360 nan 0.000 0.362 104 E N -0.223 119.935 120.200 -0.070 0.000 2.431 104 E HA 0.110 4.460 4.350 -0.000 0.000 0.200 104 E C 0.447 177.075 176.600 0.047 0.000 0.995 104 E CA 1.091 57.492 56.400 0.002 0.000 0.915 104 E CB 0.886 30.610 29.700 0.040 0.000 0.930 104 E HN 0.292 nan 8.360 nan 0.000 0.496 105 T N -1.969 112.600 114.554 0.024 0.000 2.648 105 T HA 0.558 4.908 4.350 -0.000 0.000 0.304 105 T C -1.474 173.228 174.700 0.004 0.000 1.312 105 T CA -0.048 62.084 62.100 0.054 0.000 1.023 105 T CB 0.884 69.836 68.868 0.140 0.000 1.612 105 T HN 0.076 nan 8.240 nan 0.000 0.487 106 T N -0.204 114.363 114.554 0.021 0.000 2.843 106 T HA 0.523 4.873 4.350 -0.000 0.000 0.302 106 T C 1.229 175.939 174.700 0.018 0.000 1.232 106 T CA -0.842 61.257 62.100 -0.001 0.000 1.009 106 T CB 0.881 69.754 68.868 0.008 0.000 1.254 106 T HN 0.443 nan 8.240 nan 0.000 0.504 107 L N 0.124 121.348 121.223 0.002 0.000 2.127 107 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 107 L C 3.083 179.979 176.870 0.044 0.000 1.089 107 L CA 1.269 56.118 54.840 0.014 0.000 0.757 107 L CB -0.512 41.539 42.059 -0.012 0.000 0.899 107 L HN 0.646 nan 8.230 nan 0.000 0.434 108 R N -0.034 120.493 120.500 0.044 0.000 2.055 108 R HA -0.114 4.226 4.340 -0.000 0.000 0.228 108 R C 2.139 178.484 176.300 0.075 0.000 1.143 108 R CA 1.204 57.338 56.100 0.057 0.000 0.945 108 R CB -0.370 29.962 30.300 0.052 0.000 0.841 108 R HN 0.395 nan 8.270 nan 0.000 0.429 109 E N 0.704 120.948 120.200 0.074 0.000 2.208 109 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 109 E C 1.121 177.789 176.600 0.114 0.000 1.014 109 E CA 1.043 57.494 56.400 0.086 0.000 0.819 109 E CB 0.049 29.801 29.700 0.086 0.000 0.735 109 E HN 0.298 nan 8.360 nan 0.000 0.469 110 Q N -0.701 119.181 119.800 0.137 0.000 2.211 110 Q HA 0.153 4.493 4.340 -0.000 0.000 0.231 110 Q C 0.731 176.868 176.000 0.229 0.000 0.865 110 Q CA 0.410 56.329 55.803 0.193 0.000 0.997 110 Q CB 0.866 29.742 28.738 0.231 0.000 1.101 110 Q HN 0.373 nan 8.270 nan 0.000 0.468 111 G N 1.013 109.916 108.800 0.172 0.000 2.225 111 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 111 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 111 G C -0.100 174.922 174.900 0.203 0.000 1.024 111 G CA 0.246 45.458 45.100 0.186 0.000 0.784 111 G HN 0.335 nan 8.290 nan 0.000 0.507 112 L N 0.120 121.416 121.223 0.121 0.000 2.342 112 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 112 L C 1.061 177.926 176.870 -0.008 0.000 1.008 112 L CA -0.825 54.021 54.840 0.010 0.000 0.818 112 L CB 1.945 43.985 42.059 -0.032 0.000 1.296 112 L HN 0.216 nan 8.230 nan 0.000 0.427 113 S N 2.159 117.830 115.700 -0.047 0.000 2.537 113 S HA 0.122 4.592 4.470 -0.000 0.000 0.286 113 S C -1.651 172.936 174.600 -0.022 0.000 1.299 113 S CA -0.873 57.310 58.200 -0.029 0.000 1.067 113 S CB 0.693 63.861 63.200 -0.053 0.000 0.864 113 S HN 0.404 nan 8.310 nan 0.000 0.494 114 P HA 0.088 nan 4.420 nan 0.000 0.239 114 P C -0.272 177.031 177.300 0.005 0.000 1.184 114 P CA 0.640 63.748 63.100 0.013 0.000 0.760 114 P CB -0.063 31.663 31.700 0.042 0.000 0.884 115 T N 0.583 115.131 114.554 -0.010 0.000 2.824 115 T HA 0.479 4.829 4.350 -0.000 0.000 0.282 115 T C -0.281 174.357 174.700 -0.103 0.000 0.993 115 T CA -0.541 61.540 62.100 -0.032 0.000 0.967 115 T CB 1.256 70.130 68.868 0.010 0.000 0.960 115 T HN -0.162 nan 8.240 nan 0.000 0.441 116 L N 3.703 124.867 121.223 -0.099 0.000 2.264 116 L HA 0.457 4.797 4.340 -0.000 0.000 0.287 116 L C 0.606 177.378 176.870 -0.164 0.000 1.039 116 L CA -0.715 54.057 54.840 -0.114 0.000 0.829 116 L CB 0.532 42.552 42.059 -0.065 0.000 1.211 116 L HN 0.416 nan 8.230 nan 0.000 0.427 117 R N 4.504 124.842 120.500 -0.269 0.000 2.429 117 R HA 0.343 4.683 4.340 -0.000 0.000 0.302 117 R C -0.224 176.022 176.300 -0.091 0.000 1.268 117 R CA -0.288 55.592 56.100 -0.367 0.000 1.090 117 R CB 0.127 30.144 30.300 -0.472 0.000 1.102 117 R HN 0.553 nan 8.270 nan 0.000 0.522 118 L N 1.266 122.491 121.223 0.003 0.000 2.475 118 L HA 0.171 4.511 4.340 -0.000 0.000 0.250 118 L C 0.817 177.754 176.870 0.112 0.000 1.224 118 L CA -0.287 54.590 54.840 0.062 0.000 0.821 118 L CB 0.076 42.180 42.059 0.075 0.000 1.141 118 L HN 0.535 nan 8.230 nan 0.000 0.494 119 H N -0.145 118.936 119.070 0.018 0.000 2.544 119 H HA 0.361 4.917 4.556 -0.000 0.000 0.342 119 H C -2.448 172.895 175.328 0.025 0.000 1.185 119 H CA -1.839 54.220 56.048 0.017 0.000 1.264 119 H CB 1.861 31.625 29.762 0.003 0.000 1.607 119 H HN 0.231 nan 8.280 nan 0.000 0.550 120 P HA 0.036 nan 4.420 nan 0.000 0.269 120 P C -2.595 174.788 177.300 0.138 0.000 1.209 120 P CA -0.880 62.176 63.100 -0.073 0.000 0.776 120 P CB 0.220 31.790 31.700 -0.216 0.000 0.876 121 P HA 0.001 nan 4.420 nan 0.000 0.266 121 P C -0.495 176.850 177.300 0.075 0.000 1.215 121 P CA 0.282 63.437 63.100 0.092 0.000 0.763 121 P CB 0.519 32.265 31.700 0.076 0.000 0.806 122 R N 2.831 123.383 120.500 0.087 0.000 2.351 122 R HA 0.345 4.685 4.340 -0.000 0.000 0.318 122 R C 1.316 177.634 176.300 0.030 0.000 1.055 122 R CA 0.239 56.373 56.100 0.056 0.000 0.968 122 R CB -0.612 29.702 30.300 0.024 0.000 0.974 122 R HN 0.834 nan 8.270 nan 0.000 0.439 123 G N 1.318 110.128 108.800 0.018 0.000 2.194 123 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.236 123 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.236 123 G C 0.509 175.408 174.900 -0.002 0.000 0.987 123 G CA -0.039 45.066 45.100 0.009 0.000 0.635 123 G HN 1.227 nan 8.290 nan 0.000 0.520 124 G N -0.336 108.450 108.800 -0.023 0.000 2.733 124 G HA2 0.283 4.243 3.960 -0.000 0.000 0.686 124 G HA3 0.283 4.243 3.960 -0.000 0.000 0.686 124 G C -0.127 174.765 174.900 -0.013 0.000 1.373 124 G CA 0.452 45.500 45.100 -0.088 0.000 0.838 124 G HN 2.094 nan 8.290 nan 0.000 0.588 125 H N -0.804 118.290 119.070 0.039 0.000 2.530 125 H HA 0.598 5.154 4.556 -0.000 0.000 0.342 125 H C 0.079 175.431 175.328 0.039 0.000 1.312 125 H CA -0.244 55.831 56.048 0.045 0.000 1.376 125 H CB 1.429 31.223 29.762 0.054 0.000 1.692 125 H HN 0.338 nan 8.280 nan 0.000 0.622 126 D N -0.075 120.478 120.400 0.255 0.000 2.352 126 D HA 0.162 4.802 4.640 -0.000 0.000 0.232 126 D C 0.752 177.131 176.300 0.133 0.000 1.055 126 D CA 1.206 55.291 54.000 0.140 0.000 0.891 126 D CB -0.072 40.759 40.800 0.052 0.000 0.897 126 D HN 0.815 nan 8.370 nan 0.000 0.529 127 G N 0.073 108.992 108.800 0.198 0.000 2.770 127 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 127 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 127 G C 0.127 174.969 174.900 -0.096 0.000 1.180 127 G CA -0.386 44.778 45.100 0.106 0.000 0.767 127 G HN 0.245 nan 8.290 nan 0.000 0.646 128 V N -1.959 117.913 119.914 -0.069 0.000 3.099 128 V HA 0.524 4.644 4.120 -0.000 0.000 0.356 128 V C 1.173 177.181 176.094 -0.143 0.000 1.364 128 V CA 0.648 62.870 62.300 -0.130 0.000 1.229 128 V CB 0.083 31.858 31.823 -0.081 0.000 1.227 128 V HN 0.673 nan 8.190 nan 0.000 0.493 129 K N -0.450 119.837 120.400 -0.188 0.000 2.412 129 K HA 0.355 4.675 4.320 -0.000 0.000 0.202 129 K C -0.158 176.034 176.600 -0.680 0.000 1.102 129 K CA -0.045 56.006 56.287 -0.394 0.000 1.027 129 K CB 0.542 32.795 32.500 -0.411 0.000 0.931 129 K HN 0.579 nan 8.250 nan 0.000 0.557 130 H N 0.174 119.204 119.070 -0.067 0.000 2.895 130 H HA 0.292 4.848 4.556 -0.000 0.000 0.373 130 H C -2.614 172.665 175.328 -0.081 0.000 1.174 130 H CA -2.038 53.969 56.048 -0.067 0.000 1.144 130 H CB 2.074 31.805 29.762 -0.053 0.000 1.793 130 H HN -0.119 nan 8.280 nan 0.000 0.551 131 P HA 0.059 nan 4.420 nan 0.000 0.289 131 P C 0.920 178.184 177.300 -0.060 0.000 1.299 131 P CA -0.415 62.670 63.100 -0.025 0.000 0.766 131 P CB 1.518 33.202 31.700 -0.027 0.000 1.226 132 V N 0.471 120.300 119.914 -0.142 0.000 2.295 132 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 132 V C 2.450 178.458 176.094 -0.143 0.000 1.049 132 V CA 1.994 64.163 62.300 -0.218 0.000 1.024 132 V CB -1.335 30.259 31.823 -0.382 0.000 0.648 132 V HN 0.565 nan 8.190 nan 0.000 0.447 133 K N -0.233 120.100 120.400 -0.112 0.000 2.442 133 K HA -0.167 4.153 4.320 -0.000 0.000 0.199 133 K C 1.583 178.141 176.600 -0.070 0.000 1.044 133 K CA 1.163 57.401 56.287 -0.082 0.000 0.941 133 K CB -0.084 32.379 32.500 -0.061 0.000 0.759 133 K HN 0.566 nan 8.250 nan 0.000 0.472 134 E N -1.051 119.110 120.200 -0.065 0.000 2.538 134 E HA 0.065 4.415 4.350 -0.000 0.000 0.207 134 E C 0.539 177.080 176.600 -0.099 0.000 1.002 134 E CA 0.129 56.482 56.400 -0.079 0.000 0.952 134 E CB 1.017 30.686 29.700 -0.051 0.000 1.031 134 E HN 0.420 nan 8.360 nan 0.000 0.476 135 G N 0.903 109.657 108.800 -0.077 0.000 2.176 135 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 135 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 135 G C 0.564 175.446 174.900 -0.030 0.000 0.986 135 G CA -0.180 44.881 45.100 -0.065 0.000 0.643 135 G HN 0.460 nan 8.290 nan 0.000 0.522 136 G N -1.061 107.735 108.800 -0.006 0.000 2.510 136 G HA2 0.500 4.460 3.960 -0.000 0.000 0.280 136 G HA3 0.500 4.460 3.960 -0.000 0.000 0.280 136 G C 0.477 175.347 174.900 -0.049 0.000 1.386 136 G CA 0.650 45.761 45.100 0.020 0.000 1.047 136 G HN 0.420 nan 8.290 nan 0.000 0.527 137 Q N -1.567 118.198 119.800 -0.058 0.000 2.217 137 Q HA 0.330 4.670 4.340 -0.000 0.000 0.217 137 Q C 0.357 176.401 176.000 0.073 0.000 0.844 137 Q CA -0.086 55.702 55.803 -0.024 0.000 0.957 137 Q CB 0.025 28.689 28.738 -0.123 0.000 1.127 137 Q HN 0.415 nan 8.270 nan 0.000 0.503 138 L N -0.241 120.983 121.223 0.003 0.000 2.399 138 L HA 0.709 5.049 4.340 -0.000 0.000 0.266 138 L C 0.876 177.780 176.870 0.058 0.000 1.114 138 L CA -0.051 54.804 54.840 0.026 0.000 0.804 138 L CB 0.972 42.996 42.059 -0.059 0.000 1.146 138 L HN 0.296 nan 8.230 nan 0.000 0.451 139 G N 1.435 110.291 108.800 0.093 0.000 2.660 139 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 139 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 139 G C -0.646 174.054 174.900 -0.333 0.000 1.345 139 G CA -0.436 44.692 45.100 0.046 0.000 0.877 139 G HN 0.760 nan 8.290 nan 0.000 0.549 140 K N 0.370 120.335 120.400 -0.724 0.000 2.382 140 K HA 0.419 4.739 4.320 -0.000 0.000 0.275 140 K C 0.357 176.730 176.600 -0.378 0.000 1.009 140 K CA -0.005 55.555 56.287 -1.211 0.000 0.970 140 K CB 0.069 32.136 32.500 -0.721 0.000 0.934 140 K HN 0.629 nan 8.250 nan 0.000 0.479 141 H N 1.047 119.776 119.070 -0.568 0.000 2.812 141 H HA 0.174 4.730 4.556 -0.000 0.000 0.355 141 H C -0.745 174.474 175.328 -0.181 0.000 1.207 141 H CA -1.197 54.681 56.048 -0.284 0.000 1.217 141 H CB 1.624 31.259 29.762 -0.212 0.000 1.874 141 H HN 0.631 nan 8.280 nan 0.000 0.581 142 D N -0.151 120.256 120.400 0.013 0.000 2.354 142 D HA 0.051 4.691 4.640 -0.000 0.000 0.247 142 D C 0.843 177.166 176.300 0.038 0.000 1.138 142 D CA 0.008 54.012 54.000 0.006 0.000 0.958 142 D CB 1.557 42.351 40.800 -0.010 0.000 1.144 142 D HN 0.453 nan 8.370 nan 0.000 0.458 143 T N 0.342 114.919 114.554 0.037 0.000 2.867 143 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 143 T C 1.564 176.287 174.700 0.038 0.000 1.057 143 T CA 1.193 63.320 62.100 0.045 0.000 1.136 143 T CB 0.029 68.922 68.868 0.042 0.000 0.874 143 T HN 0.497 nan 8.240 nan 0.000 0.466 144 E N 0.404 120.621 120.200 0.030 0.000 2.158 144 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 144 E C 2.372 178.993 176.600 0.035 0.000 0.982 144 E CA 0.874 57.290 56.400 0.026 0.000 0.823 144 E CB -0.340 29.369 29.700 0.015 0.000 0.766 144 E HN 0.480 nan 8.360 nan 0.000 0.468 145 G N 1.544 110.370 108.800 0.043 0.000 2.404 145 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 145 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 145 G C 1.570 176.564 174.900 0.156 0.000 1.174 145 G CA 0.377 45.523 45.100 0.077 0.000 0.780 145 G HN 0.221 nan 8.290 nan 0.000 0.537 146 I N 1.528 122.168 120.570 0.117 0.000 2.252 146 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 146 I C 2.150 178.284 176.117 0.030 0.000 1.102 146 I CA 1.226 62.545 61.300 0.032 0.000 1.385 146 I CB -0.664 37.331 38.000 -0.008 0.000 1.064 146 I HN 0.086 nan 8.210 nan 0.000 0.414 147 D N 0.892 121.315 120.400 0.038 0.000 2.123 147 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 147 D C 1.836 178.156 176.300 0.033 0.000 0.992 147 D CA 1.210 55.228 54.000 0.030 0.000 0.833 147 D CB -0.169 40.648 40.800 0.028 0.000 0.954 147 D HN 0.327 nan 8.370 nan 0.000 0.455 148 D N -0.122 120.305 120.400 0.044 0.000 2.097 148 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 148 D C 2.172 178.505 176.300 0.054 0.000 0.989 148 D CA 0.419 54.446 54.000 0.045 0.000 0.827 148 D CB -0.301 40.529 40.800 0.049 0.000 0.966 148 D HN 0.140 nan 8.370 nan 0.000 0.456 149 L N 1.105 122.369 121.223 0.068 0.000 1.976 149 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 149 L C 2.390 179.289 176.870 0.049 0.000 1.071 149 L CA 1.431 56.313 54.840 0.070 0.000 0.746 149 L CB -0.810 41.282 42.059 0.056 0.000 0.890 149 L HN -0.013 nan 8.230 nan 0.000 0.432 150 L N -0.690 120.550 121.223 0.029 0.000 2.043 150 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 150 L C 2.522 179.407 176.870 0.025 0.000 1.075 150 L CA 1.735 56.589 54.840 0.023 0.000 0.752 150 L CB -0.621 41.446 42.059 0.012 0.000 0.891 150 L HN 0.407 nan 8.230 nan 0.000 0.432 151 E N -0.284 119.930 120.200 0.023 0.000 2.152 151 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 151 E C 2.226 178.836 176.600 0.017 0.000 0.983 151 E CA 0.885 57.294 56.400 0.016 0.000 0.818 151 E CB -0.059 29.649 29.700 0.014 0.000 0.758 151 E HN 0.483 nan 8.360 nan 0.000 0.467 152 A N 0.341 123.180 122.820 0.032 0.000 2.066 152 A HA -0.051 4.268 4.320 -0.000 0.000 0.218 152 A C 1.778 179.395 177.584 0.054 0.000 1.157 152 A CA 0.849 52.909 52.037 0.038 0.000 0.670 152 A CB -0.065 18.967 19.000 0.054 0.000 0.804 152 A HN 0.151 nan 8.150 nan 0.000 0.453 153 M N -0.053 119.585 119.600 0.064 0.000 2.484 153 M HA 0.143 4.623 4.480 -0.000 0.000 0.307 153 M C 0.940 177.281 176.300 0.068 0.000 1.149 153 M CA -0.266 55.096 55.300 0.102 0.000 0.972 153 M CB 0.095 32.756 32.600 0.103 0.000 1.400 153 M HN 0.398 nan 8.290 nan 0.000 0.508 154 R N 0.000 120.508 120.500 0.014 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 154 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535