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 2ac0_1_B DATA FIRST_RESID 94 DATA SEQUENCE SSSVPSQKTY QGSYGFRLGF LHSGTAKSVT CTYSPALNKM FCQLAKTCPV DATA SEQUENCE QLWVDSTPPP GTRVRAMAIY KQSQHMTEVV RRCPHHERCS DSDGLAPPQH DATA SEQUENCE LIRVEGNLRV EYLDDRNTFR HSVVVPYEPP EVGSDCTTIH YNYMCNSSCM DATA SEQUENCE GGMNRRPILT IITLEDSSGN LLGRNSFEVR VCACPGRDRR TEEENLRK 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.659 174.600 0.099 0.000 1.055 94 S CA 0.000 58.244 58.200 0.073 0.000 1.107 94 S CB 0.000 63.228 63.200 0.047 0.000 0.593 95 S N 1.929 117.683 115.700 0.091 0.000 2.500 95 S HA 0.790 5.259 4.470 -0.002 0.000 0.301 95 S C 0.171 174.799 174.600 0.046 0.000 1.092 95 S CA -0.408 57.840 58.200 0.081 0.000 1.030 95 S CB 1.697 64.953 63.200 0.094 0.000 1.031 95 S HN 1.437 nan 8.310 nan 0.000 0.483 96 S N 1.388 117.104 115.700 0.027 0.000 2.549 96 S HA 0.179 4.648 4.470 -0.002 0.000 0.278 96 S C 0.315 174.922 174.600 0.012 0.000 1.344 96 S CA -0.606 57.603 58.200 0.014 0.000 1.025 96 S CB -0.131 63.069 63.200 0.001 0.000 0.851 96 S HN 1.008 nan 8.310 nan 0.000 0.530 97 V N -0.595 119.325 119.914 0.009 0.000 2.394 97 V HA 0.629 4.748 4.120 -0.002 0.000 0.282 97 V C -2.535 173.559 176.094 0.000 0.000 1.031 97 V CA -2.146 60.160 62.300 0.009 0.000 0.881 97 V CB 0.063 31.895 31.823 0.015 0.000 0.982 97 V HN 0.829 nan 8.190 nan 0.000 0.451 98 P HA 0.187 nan 4.420 nan 0.000 0.266 98 P C 0.167 177.465 177.300 -0.003 0.000 1.195 98 P CA 0.331 63.427 63.100 -0.007 0.000 0.768 98 P CB 0.592 32.285 31.700 -0.013 0.000 0.838 99 S N 1.478 117.177 115.700 -0.002 0.000 2.568 99 S HA 0.013 4.482 4.470 -0.002 0.000 0.282 99 S C 0.849 175.458 174.600 0.015 0.000 1.338 99 S CA -0.132 58.070 58.200 0.003 0.000 1.045 99 S CB 0.190 63.386 63.200 -0.006 0.000 0.873 99 S HN 0.607 nan 8.310 nan 0.000 0.516 100 Q N 1.379 121.192 119.800 0.021 0.000 2.171 100 Q HA 0.294 4.633 4.340 -0.002 0.000 0.218 100 Q C 0.294 176.327 176.000 0.055 0.000 0.822 100 Q CA -0.368 55.453 55.803 0.031 0.000 0.987 100 Q CB -0.225 28.523 28.738 0.016 0.000 1.144 100 Q HN 0.611 nan 8.270 nan 0.000 0.494 101 K N 1.300 121.734 120.400 0.057 0.000 2.368 101 K HA 0.211 4.531 4.320 -0.002 0.000 0.282 101 K C -0.023 176.650 176.600 0.122 0.000 1.035 101 K CA 0.071 56.403 56.287 0.074 0.000 0.973 101 K CB 0.039 32.572 32.500 0.056 0.000 0.957 101 K HN 0.267 nan 8.250 nan 0.000 0.474 102 T N 2.245 116.870 114.554 0.119 0.000 2.871 102 T HA 0.184 4.533 4.350 -0.002 0.000 0.296 102 T C -0.597 174.234 174.700 0.219 0.000 0.998 102 T CA 0.879 63.061 62.100 0.138 0.000 1.162 102 T CB -0.406 68.516 68.868 0.090 0.000 0.947 102 T HN 0.556 nan 8.240 nan 0.000 0.536 103 Y N 2.755 123.108 120.300 0.088 0.000 2.400 103 Y HA 0.261 4.811 4.550 -0.002 0.000 0.335 103 Y C 0.845 176.836 175.900 0.153 0.000 1.066 103 Y CA -0.890 57.270 58.100 0.101 0.000 1.285 103 Y CB 0.757 39.276 38.460 0.099 0.000 1.103 103 Y HN 0.658 nan 8.280 nan 0.000 0.490 104 Q N 4.002 123.716 119.800 -0.144 0.000 2.230 104 Q HA 0.180 4.519 4.340 -0.002 0.000 0.202 104 Q C 1.256 177.103 176.000 -0.254 0.000 0.963 104 Q CA 0.873 56.616 55.803 -0.099 0.000 0.866 104 Q CB 0.141 28.850 28.738 -0.048 0.000 0.931 104 Q HN 1.018 nan 8.270 nan 0.000 0.452 105 G N 1.074 109.448 108.800 -0.711 0.000 2.697 105 G HA2 -0.335 3.625 3.960 -0.002 0.000 0.240 105 G HA3 -0.335 3.625 3.960 -0.002 0.000 0.240 105 G C 0.416 175.109 174.900 -0.344 0.000 1.346 105 G CA 0.177 44.797 45.100 -0.799 0.000 0.887 105 G HN 0.451 nan 8.290 nan 0.000 0.569 106 S N -1.141 114.348 115.700 -0.352 0.000 2.720 106 S HA 0.257 4.726 4.470 -0.002 0.000 0.222 106 S C 0.998 175.223 174.600 -0.624 0.000 0.958 106 S CA 1.445 59.373 58.200 -0.452 0.000 0.943 106 S CB -0.123 62.765 63.200 -0.520 0.000 0.779 106 S HN 0.721 nan 8.310 nan 0.000 0.526 107 Y N 0.788 121.037 120.300 -0.085 0.000 2.527 107 Y HA 0.464 5.013 4.550 -0.002 0.000 0.247 107 Y C 1.474 177.375 175.900 0.002 0.000 1.138 107 Y CA -0.721 57.344 58.100 -0.059 0.000 1.228 107 Y CB 0.126 38.513 38.460 -0.121 0.000 1.252 107 Y HN 0.312 nan 8.280 nan 0.000 0.531 108 G N 1.563 110.415 108.800 0.086 0.000 2.350 108 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.298 108 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.298 108 G C -0.328 174.680 174.900 0.180 0.000 1.037 108 G CA -0.086 45.067 45.100 0.087 0.000 1.074 108 G HN 0.291 nan 8.290 nan 0.000 0.511 109 F N 2.788 122.747 119.950 0.015 0.000 2.438 109 F HA 0.714 5.240 4.527 -0.001 0.000 0.356 109 F C 0.729 176.568 175.800 0.065 0.000 1.099 109 F CA -1.348 56.680 58.000 0.047 0.000 1.185 109 F CB 0.607 39.620 39.000 0.022 0.000 1.115 109 F HN 0.606 nan 8.300 nan 0.000 0.526 110 R N 6.027 126.311 120.500 -0.359 0.000 2.795 110 R HA 0.623 4.962 4.340 -0.002 0.000 0.268 110 R C -2.096 173.979 176.300 -0.373 0.000 1.041 110 R CA -0.969 54.854 56.100 -0.462 0.000 0.927 110 R CB 1.252 31.448 30.300 -0.175 0.000 1.235 110 R HN 0.696 nan 8.270 nan 0.000 0.463 111 L N -0.117 120.929 121.223 -0.294 0.000 2.352 111 L HA 0.777 5.116 4.340 -0.002 0.000 0.269 111 L C 0.450 177.155 176.870 -0.275 0.000 1.034 111 L CA -0.900 53.785 54.840 -0.259 0.000 0.806 111 L CB 1.977 43.823 42.059 -0.355 0.000 1.244 111 L HN 0.945 nan 8.230 nan 0.000 0.447 112 G N 0.449 109.041 108.800 -0.346 0.000 2.619 112 G HA2 0.763 4.722 3.960 -0.002 0.000 0.296 112 G HA3 0.763 4.722 3.960 -0.002 0.000 0.296 112 G C -1.730 172.715 174.900 -0.758 0.000 1.334 112 G CA -0.322 44.563 45.100 -0.357 0.000 0.934 112 G HN 0.282 nan 8.290 nan 0.000 0.476 113 F N -0.272 119.526 119.950 -0.254 0.000 2.588 113 F HA 0.505 5.031 4.527 -0.001 0.000 0.310 113 F C 0.438 176.116 175.800 -0.203 0.000 1.082 113 F CA -0.935 56.875 58.000 -0.316 0.000 0.929 113 F CB 1.883 40.448 39.000 -0.725 0.000 1.254 113 F HN 0.221 nan 8.300 nan 0.000 0.455 114 L N 2.222 123.501 121.223 0.093 0.000 2.474 114 L HA 0.180 4.519 4.340 -0.002 0.000 0.259 114 L C 0.057 176.926 176.870 -0.001 0.000 1.232 114 L CA -0.336 54.565 54.840 0.100 0.000 0.821 114 L CB 0.205 42.343 42.059 0.131 0.000 1.108 114 L HN 0.552 nan 8.230 nan 0.000 0.495 115 H N 0.562 119.706 119.070 0.124 0.000 2.623 115 H HA 0.200 4.755 4.556 -0.001 0.000 0.299 115 H C -0.167 175.211 175.328 0.083 0.000 1.052 115 H CA -0.340 55.772 56.048 0.108 0.000 1.231 115 H CB 1.232 31.044 29.762 0.083 0.000 1.389 115 H HN 0.575 nan 8.280 nan 0.000 0.469 116 S N 1.919 117.710 115.700 0.151 0.000 2.526 116 S HA 0.262 4.731 4.470 -0.002 0.000 0.220 116 S C 1.211 175.856 174.600 0.075 0.000 1.017 116 S CA 0.137 58.401 58.200 0.106 0.000 0.930 116 S CB 1.183 64.440 63.200 0.093 0.000 0.856 116 S HN 1.030 nan 8.310 nan 0.000 0.497 117 G N 1.811 110.653 108.800 0.070 0.000 2.685 117 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.387 117 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.387 117 G C 0.037 174.937 174.900 -0.000 0.000 1.324 117 G CA -0.176 44.945 45.100 0.035 0.000 0.878 117 G HN 0.654 nan 8.290 nan 0.000 0.527 118 T N -2.280 112.260 114.554 -0.023 0.000 3.331 118 T HA 0.747 5.096 4.350 -0.002 0.000 0.282 118 T C 0.908 175.581 174.700 -0.045 0.000 1.010 118 T CA 1.277 63.343 62.100 -0.058 0.000 0.928 118 T CB 0.360 69.172 68.868 -0.094 0.000 1.154 118 T HN 2.278 nan 8.240 nan 0.000 0.516 119 A N 1.736 124.543 122.820 -0.021 0.000 2.555 119 A HA 0.277 4.596 4.320 -0.002 0.000 0.233 119 A C 1.706 179.279 177.584 -0.019 0.000 1.060 119 A CA 0.154 52.183 52.037 -0.014 0.000 0.759 119 A CB 0.181 19.181 19.000 -0.000 0.000 0.995 119 A HN 0.617 nan 8.150 nan 0.000 0.506 120 K N 0.752 121.142 120.400 -0.017 0.000 2.034 120 K HA -0.142 4.177 4.320 -0.002 0.000 0.214 120 K C 0.816 177.411 176.600 -0.007 0.000 1.051 120 K CA 2.127 58.403 56.287 -0.018 0.000 0.931 120 K CB -0.126 32.368 32.500 -0.010 0.000 0.715 120 K HN 0.596 nan 8.250 nan 0.000 0.446 121 S N 0.624 116.327 115.700 0.005 0.000 2.526 121 S HA 0.139 4.608 4.470 -0.002 0.000 0.245 121 S C -0.575 174.040 174.600 0.025 0.000 1.103 121 S CA -0.556 57.654 58.200 0.018 0.000 1.095 121 S CB 0.940 64.152 63.200 0.021 0.000 0.826 121 S HN 0.219 nan 8.310 nan 0.000 0.468 122 V N 3.651 123.577 119.914 0.021 0.000 2.694 122 V HA -0.022 4.097 4.120 -0.002 0.000 0.306 122 V C 1.788 177.911 176.094 0.048 0.000 1.054 122 V CA 1.304 63.623 62.300 0.031 0.000 1.161 122 V CB 0.910 32.749 31.823 0.027 0.000 0.916 122 V HN 0.755 nan 8.190 nan 0.000 0.490 123 T N 2.833 117.418 114.554 0.051 0.000 2.867 123 T HA -0.046 4.303 4.350 -0.002 0.000 0.268 123 T C 0.638 175.389 174.700 0.084 0.000 1.057 123 T CA 0.921 63.058 62.100 0.062 0.000 1.136 123 T CB -0.225 68.674 68.868 0.052 0.000 0.874 123 T HN 0.828 nan 8.240 nan 0.000 0.466 124 C N 0.668 120.022 119.300 0.090 0.000 3.006 124 C HA 0.711 5.170 4.460 -0.002 0.000 0.359 124 C C -0.996 174.065 174.990 0.118 0.000 1.103 124 C CA -0.220 58.869 59.018 0.118 0.000 1.286 124 C CB 1.107 28.926 27.740 0.131 0.000 1.694 124 C HN 0.574 nan 8.230 nan 0.000 0.511 125 T N 3.725 118.366 114.554 0.145 0.000 3.041 125 T HA 0.550 4.900 4.350 -0.002 0.000 0.321 125 T C -2.006 172.802 174.700 0.180 0.000 1.184 125 T CA -0.198 61.982 62.100 0.133 0.000 1.050 125 T CB 1.205 70.112 68.868 0.066 0.000 1.159 125 T HN 0.778 nan 8.240 nan 0.000 0.469 126 Y N 3.278 123.560 120.300 -0.030 0.000 2.341 126 Y HA 0.653 5.203 4.550 -0.001 0.000 0.337 126 Y C 0.023 175.864 175.900 -0.098 0.000 1.014 126 Y CA -0.653 57.355 58.100 -0.154 0.000 1.111 126 Y CB 1.697 39.921 38.460 -0.393 0.000 1.194 126 Y HN 0.536 nan 8.280 nan 0.000 0.462 127 S N 8.248 123.533 115.700 -0.692 0.000 2.404 127 S HA 0.344 4.814 4.470 -0.002 0.000 0.309 127 S C -2.056 171.999 174.600 -0.908 0.000 1.076 127 S CA -1.639 56.239 58.200 -0.538 0.000 1.095 127 S CB 0.763 63.855 63.200 -0.180 0.000 0.972 127 S HN 0.658 nan 8.310 nan 0.000 0.484 128 P HA -0.030 nan 4.420 nan 0.000 0.218 128 P C 1.352 178.552 177.300 -0.167 0.000 1.149 128 P CA 1.105 64.057 63.100 -0.247 0.000 0.817 128 P CB 0.074 31.797 31.700 0.038 0.000 0.785 129 A N -0.748 121.985 122.820 -0.145 0.000 1.933 129 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 129 A C 1.996 179.532 177.584 -0.079 0.000 1.175 129 A CA 1.422 53.410 52.037 -0.081 0.000 0.628 129 A CB -1.442 17.520 19.000 -0.064 0.000 0.814 129 A HN 0.178 nan 8.150 nan 0.000 0.444 130 L N -1.540 119.610 121.223 -0.122 0.000 2.616 130 L HA 0.131 4.470 4.340 -0.002 0.000 0.229 130 L C 0.720 177.528 176.870 -0.104 0.000 1.110 130 L CA 0.242 55.035 54.840 -0.077 0.000 0.884 130 L CB -0.239 41.812 42.059 -0.015 0.000 1.115 130 L HN 0.490 nan 8.230 nan 0.000 0.481 131 N N 1.966 120.552 118.700 -0.190 0.000 2.705 131 N HA -0.269 4.471 4.740 -0.002 0.000 0.255 131 N C -0.235 175.218 175.510 -0.095 0.000 1.008 131 N CA 0.795 53.779 53.050 -0.110 0.000 0.742 131 N CB -0.672 37.871 38.487 0.093 0.000 0.906 131 N HN 0.423 nan 8.380 nan 0.000 0.541 132 K N 0.918 121.102 120.400 -0.360 0.000 2.565 132 K HA 0.316 4.635 4.320 -0.002 0.000 0.249 132 K C -0.556 175.877 176.600 -0.278 0.000 0.958 132 K CA -0.732 55.411 56.287 -0.241 0.000 0.806 132 K CB 0.833 33.182 32.500 -0.252 0.000 1.194 132 K HN 0.316 nan 8.250 nan 0.000 0.434 133 M N 4.693 124.214 119.600 -0.132 0.000 2.185 133 M HA 0.369 4.848 4.480 -0.002 0.000 0.357 133 M C -1.576 174.574 176.300 -0.249 0.000 1.260 133 M CA -0.143 55.128 55.300 -0.049 0.000 1.124 133 M CB 0.378 33.015 32.600 0.062 0.000 1.600 133 M HN 0.503 nan 8.290 nan 0.000 0.467 134 F N 4.929 124.849 119.950 -0.050 0.000 2.467 134 F HA 0.616 5.142 4.527 -0.002 0.000 0.336 134 F C -0.091 175.698 175.800 -0.018 0.000 1.123 134 F CA -0.581 57.390 58.000 -0.049 0.000 0.964 134 F CB 1.532 40.501 39.000 -0.051 0.000 1.136 134 F HN 0.822 nan 8.300 nan 0.000 0.447 135 C N 0.875 120.242 119.300 0.112 0.000 3.311 135 C HA 0.648 5.108 4.460 -0.002 0.000 0.325 135 C C -1.132 173.909 174.990 0.085 0.000 1.352 135 C CA -1.078 58.000 59.018 0.100 0.000 1.308 135 C CB 1.403 29.203 27.740 0.100 0.000 1.619 135 C HN 0.833 nan 8.230 nan 0.000 0.469 136 Q N 0.858 120.715 119.800 0.095 0.000 2.227 136 Q HA 0.468 4.807 4.340 -0.002 0.000 0.245 136 Q C -0.243 175.814 176.000 0.094 0.000 0.926 136 Q CA -0.581 55.272 55.803 0.083 0.000 0.895 136 Q CB 1.695 30.477 28.738 0.073 0.000 1.230 136 Q HN 0.781 nan 8.270 nan 0.000 0.450 137 L N 1.811 123.079 121.223 0.075 0.000 2.640 137 L HA -0.135 4.204 4.340 -0.002 0.000 0.280 137 L C 0.519 177.428 176.870 0.065 0.000 1.229 137 L CA 1.020 55.896 54.840 0.061 0.000 0.919 137 L CB 0.034 42.096 42.059 0.005 0.000 1.168 137 L HN 1.041 nan 8.230 nan 0.000 0.496 138 A N 2.603 125.474 122.820 0.085 0.000 3.153 138 A HA -0.196 4.124 4.320 -0.002 0.000 0.265 138 A C 0.484 178.116 177.584 0.081 0.000 1.212 138 A CA 1.238 53.319 52.037 0.072 0.000 1.018 138 A CB -1.627 17.394 19.000 0.034 0.000 1.130 138 A HN 0.631 nan 8.150 nan 0.000 0.873 139 K N 1.022 121.481 120.400 0.100 0.000 2.118 139 K HA 0.467 4.786 4.320 -0.002 0.000 0.264 139 K C 0.334 176.992 176.600 0.097 0.000 1.000 139 K CA -0.064 56.272 56.287 0.082 0.000 0.929 139 K CB 0.397 32.943 32.500 0.078 0.000 1.021 139 K HN 0.342 nan 8.250 nan 0.000 0.463 140 T N 1.605 116.183 114.554 0.039 0.000 2.871 140 T HA 0.002 4.351 4.350 -0.002 0.000 0.296 140 T C 0.048 174.782 174.700 0.057 0.000 0.998 140 T CA 0.195 62.288 62.100 -0.010 0.000 1.162 140 T CB -0.342 68.411 68.868 -0.192 0.000 0.947 140 T HN 0.418 nan 8.240 nan 0.000 0.536 141 C N 7.776 127.171 119.300 0.158 0.000 2.409 141 C HA 0.355 4.814 4.460 -0.002 0.000 0.297 141 C C -2.257 172.896 174.990 0.273 0.000 1.083 141 C CA -1.879 57.295 59.018 0.259 0.000 1.515 141 C CB -0.119 27.896 27.740 0.458 0.000 1.869 141 C HN 0.629 nan 8.230 nan 0.000 0.413 142 P HA 0.233 nan 4.420 nan 0.000 0.271 142 P C -0.573 176.826 177.300 0.164 0.000 1.226 142 P CA 0.345 63.572 63.100 0.212 0.000 0.765 142 P CB 0.656 32.442 31.700 0.144 0.000 0.835 143 V N 4.956 124.950 119.914 0.134 0.000 2.525 143 V HA 0.247 4.366 4.120 -0.002 0.000 0.299 143 V C -0.028 176.024 176.094 -0.071 0.000 1.034 143 V CA -0.582 61.690 62.300 -0.047 0.000 0.863 143 V CB 1.682 33.629 31.823 0.205 0.000 0.999 143 V HN 0.439 nan 8.190 nan 0.000 0.423 144 Q N 4.524 124.213 119.800 -0.186 0.000 2.243 144 Q HA 0.647 4.986 4.340 -0.002 0.000 0.252 144 Q C -1.092 174.905 176.000 -0.006 0.000 0.909 144 Q CA -0.429 55.320 55.803 -0.091 0.000 0.922 144 Q CB 2.120 30.885 28.738 0.045 0.000 1.215 144 Q HN 0.598 nan 8.270 nan 0.000 0.427 145 L N 2.487 123.707 121.223 -0.005 0.000 2.265 145 L HA 0.435 4.774 4.340 -0.002 0.000 0.289 145 L C -1.059 175.850 176.870 0.065 0.000 1.033 145 L CA -0.579 54.388 54.840 0.212 0.000 0.814 145 L CB 0.489 42.746 42.059 0.330 0.000 1.203 145 L HN 0.530 nan 8.230 nan 0.000 0.423 146 W N 4.132 125.507 121.300 0.125 0.000 2.417 146 W HA 0.609 5.268 4.660 -0.001 0.000 0.315 146 W C -0.285 176.333 176.519 0.165 0.000 1.045 146 W CA -0.642 56.761 57.345 0.096 0.000 1.221 146 W CB 1.850 31.314 29.460 0.007 0.000 1.309 146 W HN 0.200 nan 8.180 nan 0.000 0.453 147 V N -0.374 119.736 119.914 0.326 0.000 3.074 147 V HA 0.560 4.679 4.120 -0.002 0.000 0.314 147 V C 0.100 176.319 176.094 0.208 0.000 1.117 147 V CA -0.757 61.699 62.300 0.260 0.000 1.014 147 V CB 2.271 34.193 31.823 0.166 0.000 1.057 147 V HN 0.483 nan 8.190 nan 0.000 0.438 148 D N 1.250 121.752 120.400 0.170 0.000 2.255 148 D HA 0.082 4.721 4.640 -0.002 0.000 0.224 148 D C 1.051 177.422 176.300 0.118 0.000 0.997 148 D CA 1.547 55.624 54.000 0.127 0.000 0.906 148 D CB -0.098 40.755 40.800 0.089 0.000 1.047 148 D HN 0.764 nan 8.370 nan 0.000 0.458 149 S N -0.042 115.741 115.700 0.139 0.000 2.646 149 S HA 0.424 4.893 4.470 -0.002 0.000 0.276 149 S C 0.023 174.721 174.600 0.163 0.000 1.222 149 S CA -0.746 57.549 58.200 0.157 0.000 1.014 149 S CB 1.609 64.910 63.200 0.169 0.000 0.991 149 S HN -0.068 nan 8.310 nan 0.000 0.533 150 T N 3.947 118.560 114.554 0.099 0.000 2.761 150 T HA 0.344 4.694 4.350 -0.002 0.000 0.296 150 T C -2.357 172.229 174.700 -0.191 0.000 0.934 150 T CA -0.779 61.315 62.100 -0.011 0.000 1.091 150 T CB 0.177 69.073 68.868 0.048 0.000 0.896 150 T HN 0.402 nan 8.240 nan 0.000 0.515 151 P HA 0.152 nan 4.420 nan 0.000 0.266 151 P C -2.317 174.729 177.300 -0.424 0.000 1.195 151 P CA -1.201 61.290 63.100 -1.015 0.000 0.768 151 P CB -0.280 30.674 31.700 -1.243 0.000 0.838 152 P HA 0.082 nan 4.420 nan 0.000 0.267 152 P C -2.371 174.879 177.300 -0.083 0.000 1.200 152 P CA -1.183 61.853 63.100 -0.107 0.000 0.772 152 P CB -0.931 30.737 31.700 -0.052 0.000 0.855 153 P HA -0.080 nan 4.420 nan 0.000 0.264 153 P C 1.071 178.354 177.300 -0.029 0.000 1.179 153 P CA 1.319 64.408 63.100 -0.018 0.000 0.763 153 P CB -0.170 31.521 31.700 -0.015 0.000 0.806 154 G N 1.470 110.255 108.800 -0.025 0.000 2.232 154 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.226 154 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.226 154 G C 0.326 175.200 174.900 -0.043 0.000 0.996 154 G CA 0.100 45.181 45.100 -0.031 0.000 0.626 154 G HN 0.662 nan 8.290 nan 0.000 0.509 155 T N 2.772 117.287 114.554 -0.064 0.000 2.934 155 T HA 0.481 4.830 4.350 -0.002 0.000 0.306 155 T C 0.666 175.338 174.700 -0.047 0.000 1.042 155 T CA 0.415 62.452 62.100 -0.106 0.000 1.145 155 T CB 0.719 69.444 68.868 -0.238 0.000 0.982 155 T HN 0.465 nan 8.240 nan 0.000 0.544 156 R N 1.254 121.716 120.500 -0.063 0.000 2.892 156 R HA 0.720 5.059 4.340 -0.002 0.000 0.265 156 R C -1.376 174.898 176.300 -0.043 0.000 1.025 156 R CA -0.949 55.130 56.100 -0.035 0.000 0.982 156 R CB 1.965 32.243 30.300 -0.036 0.000 1.185 156 R HN 0.339 nan 8.270 nan 0.000 0.484 157 V N 1.874 121.782 119.914 -0.011 0.000 2.483 157 V HA 0.447 4.567 4.120 -0.002 0.000 0.297 157 V C -0.260 175.866 176.094 0.054 0.000 1.027 157 V CA -0.779 61.531 62.300 0.016 0.000 0.855 157 V CB 1.665 33.530 31.823 0.071 0.000 0.995 157 V HN 0.612 nan 8.190 nan 0.000 0.424 158 R N 3.135 123.674 120.500 0.065 0.000 2.711 158 R HA 0.871 5.210 4.340 -0.002 0.000 0.284 158 R C -0.730 175.627 176.300 0.095 0.000 0.968 158 R CA -0.386 55.753 56.100 0.065 0.000 0.924 158 R CB 1.969 32.288 30.300 0.033 0.000 1.162 158 R HN 0.818 nan 8.270 nan 0.000 0.465 159 A N 4.606 127.471 122.820 0.074 0.000 2.355 159 A HA 0.657 4.976 4.320 -0.002 0.000 0.317 159 A C -1.117 176.450 177.584 -0.029 0.000 1.094 159 A CA -0.773 51.252 52.037 -0.020 0.000 0.764 159 A CB 1.633 20.538 19.000 -0.158 0.000 1.230 159 A HN 0.792 nan 8.150 nan 0.000 0.448 160 M N 2.328 121.888 119.600 -0.067 0.000 2.421 160 M HA 0.669 5.148 4.480 -0.002 0.000 0.287 160 M C -1.099 175.138 176.300 -0.105 0.000 1.183 160 M CA -0.478 54.788 55.300 -0.056 0.000 0.916 160 M CB 1.980 34.562 32.600 -0.030 0.000 1.701 160 M HN 0.978 nan 8.290 nan 0.000 0.470 161 A N 4.946 127.703 122.820 -0.107 0.000 2.306 161 A HA 0.878 5.197 4.320 -0.002 0.000 0.314 161 A C -0.826 176.637 177.584 -0.201 0.000 1.164 161 A CA -0.735 51.212 52.037 -0.150 0.000 0.822 161 A CB 0.555 19.476 19.000 -0.131 0.000 1.130 161 A HN 0.934 nan 8.150 nan 0.000 0.496 162 I N -2.024 118.412 120.570 -0.224 0.000 2.865 162 I HA 0.612 4.781 4.170 -0.002 0.000 0.302 162 I C -1.403 174.550 176.117 -0.273 0.000 1.140 162 I CA -1.127 60.036 61.300 -0.227 0.000 1.021 162 I CB 1.572 39.516 38.000 -0.093 0.000 1.233 162 I HN 0.535 nan 8.210 nan 0.000 0.427 163 Y N 2.730 123.027 120.300 -0.005 0.000 2.425 163 Y HA 0.160 4.709 4.550 -0.001 0.000 0.331 163 Y C 1.533 177.441 175.900 0.014 0.000 1.157 163 Y CA 0.013 58.118 58.100 0.009 0.000 1.372 163 Y CB 0.793 39.288 38.460 0.058 0.000 1.253 163 Y HN 0.638 nan 8.280 nan 0.000 0.536 164 K N 1.748 122.252 120.400 0.173 0.000 2.103 164 K HA -0.098 4.221 4.320 -0.002 0.000 0.204 164 K C -0.229 176.433 176.600 0.103 0.000 1.052 164 K CA 0.838 57.179 56.287 0.090 0.000 0.945 164 K CB 0.153 32.683 32.500 0.051 0.000 0.722 164 K HN 0.748 nan 8.250 nan 0.000 0.443 165 Q N 0.837 120.728 119.800 0.151 0.000 2.296 165 Q HA 0.006 4.345 4.340 -0.002 0.000 0.262 165 Q C 1.043 177.092 176.000 0.082 0.000 0.981 165 Q CA -0.125 55.746 55.803 0.113 0.000 0.905 165 Q CB 1.573 30.410 28.738 0.164 0.000 1.186 165 Q HN 0.275 nan 8.270 nan 0.000 0.399 166 S N 2.489 118.208 115.700 0.032 0.000 2.402 166 S HA -0.279 4.190 4.470 -0.002 0.000 0.233 166 S C 1.612 176.198 174.600 -0.024 0.000 1.030 166 S CA 1.629 59.837 58.200 0.013 0.000 1.003 166 S CB -0.122 63.077 63.200 -0.001 0.000 0.813 166 S HN 0.787 nan 8.310 nan 0.000 0.477 167 Q N 0.354 120.097 119.800 -0.096 0.000 2.488 167 Q HA -0.093 4.246 4.340 -0.002 0.000 0.211 167 Q C 0.762 176.532 176.000 -0.384 0.000 0.967 167 Q CA 1.258 56.918 55.803 -0.238 0.000 0.926 167 Q CB -0.621 27.933 28.738 -0.306 0.000 0.992 167 Q HN 0.797 nan 8.270 nan 0.000 0.506 168 H N -0.767 118.295 119.070 -0.013 0.000 2.893 168 H HA 0.277 4.832 4.556 -0.001 0.000 0.270 168 H C 1.375 176.771 175.328 0.114 0.000 1.095 168 H CA -0.033 55.990 56.048 -0.041 0.000 1.186 168 H CB 0.451 30.074 29.762 -0.233 0.000 1.562 168 H HN 0.213 nan 8.280 nan 0.000 0.536 169 M N 1.326 121.037 119.600 0.185 0.000 2.296 169 M HA -0.110 4.369 4.480 -0.002 0.000 0.265 169 M C 1.800 178.182 176.300 0.137 0.000 1.064 169 M CA 1.597 57.002 55.300 0.175 0.000 1.109 169 M CB 0.085 32.743 32.600 0.097 0.000 1.396 169 M HN 0.131 nan 8.290 nan 0.000 0.430 170 T N -2.274 112.344 114.554 0.106 0.000 3.148 170 T HA 0.056 4.405 4.350 -0.002 0.000 0.253 170 T C 0.399 175.166 174.700 0.112 0.000 1.134 170 T CA -0.177 61.974 62.100 0.085 0.000 1.051 170 T CB -0.326 68.574 68.868 0.053 0.000 0.959 170 T HN 0.529 nan 8.240 nan 0.000 0.525 171 E N 1.382 121.688 120.200 0.178 0.000 2.191 171 E HA 0.419 4.769 4.350 -0.002 0.000 0.278 171 E C -0.745 175.979 176.600 0.207 0.000 0.972 171 E CA -0.862 55.652 56.400 0.189 0.000 0.804 171 E CB 1.565 31.384 29.700 0.198 0.000 1.110 171 E HN 0.066 nan 8.360 nan 0.000 0.394 172 V N 4.424 124.400 119.914 0.103 0.000 2.599 172 V HA -0.021 4.098 4.120 -0.002 0.000 0.300 172 V C 0.176 176.252 176.094 -0.029 0.000 1.034 172 V CA -0.207 62.084 62.300 -0.016 0.000 1.115 172 V CB 0.943 32.722 31.823 -0.072 0.000 0.934 172 V HN 0.496 nan 8.190 nan 0.000 0.485 173 V N 7.772 127.556 119.914 -0.217 0.000 2.455 173 V HA 0.420 4.539 4.120 -0.002 0.000 0.273 173 V C 0.489 176.470 176.094 -0.188 0.000 1.045 173 V CA -0.130 61.991 62.300 -0.298 0.000 0.976 173 V CB 0.294 31.816 31.823 -0.502 0.000 0.993 173 V HN 1.063 nan 8.190 nan 0.000 0.475 174 R N 3.893 124.364 120.500 -0.047 0.000 2.817 174 R HA 0.684 5.023 4.340 -0.002 0.000 0.268 174 R C -0.711 175.646 176.300 0.094 0.000 1.027 174 R CA -1.211 54.901 56.100 0.019 0.000 0.928 174 R CB 1.823 32.133 30.300 0.017 0.000 1.228 174 R HN 0.402 nan 8.270 nan 0.000 0.469 175 R N 0.204 120.783 120.500 0.132 0.000 2.679 175 R HA 0.170 4.509 4.340 -0.002 0.000 0.269 175 R C 0.407 176.789 176.300 0.137 0.000 1.076 175 R CA -0.109 56.074 56.100 0.137 0.000 1.160 175 R CB 0.423 30.804 30.300 0.136 0.000 1.054 175 R HN 0.796 nan 8.270 nan 0.000 0.507 176 C N 0.758 120.158 119.300 0.167 0.000 2.580 176 C HA 0.289 4.749 4.460 -0.002 0.000 0.371 176 C C -1.225 173.835 174.990 0.116 0.000 1.308 176 C CA -1.662 57.441 59.018 0.142 0.000 2.428 176 C CB 0.607 28.449 27.740 0.169 0.000 2.529 176 C HN 0.595 nan 8.230 nan 0.000 0.657 177 P HA -0.148 nan 4.420 nan 0.000 0.216 177 P C 1.413 178.747 177.300 0.057 0.000 1.150 177 P CA 2.110 65.248 63.100 0.063 0.000 0.837 177 P CB -0.301 31.431 31.700 0.053 0.000 0.786 178 H N -0.879 118.169 119.070 -0.036 0.000 2.270 178 H HA -0.140 4.415 4.556 -0.002 0.000 0.299 178 H C 1.874 177.153 175.328 -0.083 0.000 1.077 178 H CA 2.018 58.003 56.048 -0.105 0.000 1.294 178 H CB -0.856 28.773 29.762 -0.222 0.000 1.371 178 H HN 0.213 nan 8.280 nan 0.000 0.491 179 H N -0.735 118.262 119.070 -0.122 0.000 2.470 179 H HA -0.009 4.546 4.556 -0.002 0.000 0.289 179 H C 2.182 177.440 175.328 -0.117 0.000 1.033 179 H CA 0.839 56.776 56.048 -0.186 0.000 1.331 179 H CB 0.207 29.969 29.762 0.000 0.000 1.414 179 H HN 0.567 nan 8.280 nan 0.000 0.545 180 E N 1.353 121.588 120.200 0.058 0.000 2.209 180 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 180 E C 1.364 177.952 176.600 -0.019 0.000 0.993 180 E CA 0.845 57.263 56.400 0.031 0.000 0.819 180 E CB 0.155 29.884 29.700 0.049 0.000 0.745 180 E HN 0.404 nan 8.360 nan 0.000 0.477 181 R N -0.440 120.020 120.500 -0.067 0.000 2.388 181 R HA 0.096 4.436 4.340 -0.002 0.000 0.247 181 R C 1.690 177.922 176.300 -0.113 0.000 0.931 181 R CA 0.370 56.425 56.100 -0.076 0.000 1.082 181 R CB 0.160 30.426 30.300 -0.056 0.000 1.135 181 R HN 0.340 nan 8.270 nan 0.000 0.525 182 C N -1.436 117.776 119.300 -0.146 0.000 2.697 182 C HA 0.281 4.740 4.460 -0.002 0.000 0.267 182 C C 0.554 175.514 174.990 -0.049 0.000 1.278 182 C CA -0.696 58.244 59.018 -0.130 0.000 1.708 182 C CB -0.641 26.988 27.740 -0.186 0.000 1.860 182 C HN 0.312 nan 8.230 nan 0.000 0.589 183 S N 2.189 117.866 115.700 -0.039 0.000 3.797 183 S HA -0.141 4.328 4.470 -0.002 0.000 0.374 183 S C -0.078 174.510 174.600 -0.018 0.000 0.970 183 S CA 1.131 59.315 58.200 -0.027 0.000 1.177 183 S CB -1.777 61.412 63.200 -0.019 0.000 0.891 183 S HN 1.013 nan 8.310 nan 0.000 0.491 184 D N -0.758 119.630 120.400 -0.019 0.000 2.501 184 D HA 0.305 4.944 4.640 -0.002 0.000 0.224 184 D C 0.390 176.673 176.300 -0.028 0.000 1.202 184 D CA 0.079 54.072 54.000 -0.012 0.000 0.829 184 D CB 0.148 40.951 40.800 0.005 0.000 1.023 184 D HN 0.335 nan 8.370 nan 0.000 0.499 185 S N 0.715 116.388 115.700 -0.046 0.000 2.566 185 S HA 0.049 4.518 4.470 -0.002 0.000 0.280 185 S C 0.710 175.278 174.600 -0.053 0.000 1.343 185 S CA 0.049 58.206 58.200 -0.073 0.000 1.036 185 S CB 0.647 63.789 63.200 -0.096 0.000 0.866 185 S HN 0.311 nan 8.310 nan 0.000 0.526 186 D N 1.135 121.499 120.400 -0.061 0.000 2.368 186 D HA 0.269 4.908 4.640 -0.002 0.000 0.218 186 D C 1.195 177.476 176.300 -0.032 0.000 1.112 186 D CA 0.511 54.492 54.000 -0.031 0.000 0.834 186 D CB -0.402 40.391 40.800 -0.012 0.000 0.953 186 D HN 0.847 nan 8.370 nan 0.000 0.505 187 G N 0.052 108.821 108.800 -0.051 0.000 2.254 187 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.225 187 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.225 187 G C 0.745 175.613 174.900 -0.054 0.000 1.003 187 G CA 0.296 45.369 45.100 -0.044 0.000 0.622 187 G HN 0.389 nan 8.290 nan 0.000 0.507 188 L N 0.186 121.365 121.223 -0.073 0.000 2.806 188 L HA 0.582 4.921 4.340 -0.002 0.000 0.242 188 L C 1.709 178.392 176.870 -0.312 0.000 1.068 188 L CA 0.589 55.386 54.840 -0.071 0.000 0.923 188 L CB 0.308 42.415 42.059 0.081 0.000 1.364 188 L HN 0.392 nan 8.230 nan 0.000 0.511 189 A N 1.948 124.453 122.820 -0.525 0.000 2.451 189 A HA 0.395 4.714 4.320 -0.002 0.000 0.266 189 A C -2.323 174.854 177.584 -0.678 0.000 1.119 189 A CA -0.970 50.384 52.037 -1.138 0.000 0.786 189 A CB -0.558 17.964 19.000 -0.797 0.000 1.061 189 A HN -0.067 nan 8.150 nan 0.000 0.503 190 P HA 0.081 nan 4.420 nan 0.000 0.267 190 P C -1.802 175.360 177.300 -0.229 0.000 1.200 190 P CA -1.095 61.778 63.100 -0.378 0.000 0.772 190 P CB 0.270 31.756 31.700 -0.357 0.000 0.855 191 P HA -0.149 nan 4.420 nan 0.000 0.223 191 P C 0.616 177.922 177.300 0.010 0.000 1.151 191 P CA 1.501 64.568 63.100 -0.055 0.000 0.787 191 P CB 0.078 31.756 31.700 -0.036 0.000 0.788 192 Q N -1.618 118.210 119.800 0.045 0.000 2.432 192 Q HA 0.017 4.356 4.340 -0.002 0.000 0.205 192 Q C 0.901 176.985 176.000 0.140 0.000 0.945 192 Q CA 0.418 56.286 55.803 0.110 0.000 0.924 192 Q CB -1.025 27.807 28.738 0.158 0.000 1.016 192 Q HN 0.501 nan 8.270 nan 0.000 0.503 193 H N 0.654 119.666 119.070 -0.097 0.000 2.848 193 H HA 0.010 4.566 4.556 -0.001 0.000 0.317 193 H C 0.695 176.064 175.328 0.068 0.000 1.046 193 H CA -0.256 55.789 56.048 -0.004 0.000 1.470 193 H CB 1.302 31.004 29.762 -0.100 0.000 1.483 193 H HN 0.129 nan 8.280 nan 0.000 0.548 194 L N 5.253 126.580 121.223 0.173 0.000 2.044 194 L HA 0.051 4.390 4.340 -0.002 0.000 0.205 194 L C 0.588 177.503 176.870 0.075 0.000 1.075 194 L CA 1.538 56.449 54.840 0.119 0.000 0.747 194 L CB 0.192 42.311 42.059 0.101 0.000 0.903 194 L HN 0.482 nan 8.230 nan 0.000 0.435 195 I N 0.760 121.372 120.570 0.070 0.000 2.336 195 I HA 0.282 4.451 4.170 -0.002 0.000 0.292 195 I C -0.047 176.174 176.117 0.172 0.000 0.991 195 I CA -0.424 60.836 61.300 -0.066 0.000 1.227 195 I CB 1.096 39.007 38.000 -0.149 0.000 1.366 195 I HN 0.127 nan 8.210 nan 0.000 0.466 196 R N 4.215 124.800 120.500 0.142 0.000 2.873 196 R HA 0.778 5.117 4.340 -0.002 0.000 0.264 196 R C -1.255 175.180 176.300 0.225 0.000 1.026 196 R CA -0.964 55.314 56.100 0.296 0.000 1.002 196 R CB 2.602 33.025 30.300 0.205 0.000 1.174 196 R HN 0.297 nan 8.270 nan 0.000 0.488 197 V N 1.689 121.698 119.914 0.157 0.000 2.513 197 V HA 0.208 4.327 4.120 -0.002 0.000 0.299 197 V C -0.200 175.903 176.094 0.015 0.000 1.035 197 V CA -0.704 61.579 62.300 -0.028 0.000 0.889 197 V CB 1.619 33.341 31.823 -0.168 0.000 0.988 197 V HN 0.807 nan 8.190 nan 0.000 0.440 198 E N 2.901 123.103 120.200 0.002 0.000 2.214 198 E HA 0.653 5.002 4.350 -0.002 0.000 0.274 198 E C 0.740 177.338 176.600 -0.003 0.000 0.977 198 E CA -0.155 56.267 56.400 0.037 0.000 0.827 198 E CB 1.590 31.340 29.700 0.083 0.000 1.130 198 E HN 0.981 nan 8.360 nan 0.000 0.394 199 G N 2.166 110.967 108.800 0.000 0.000 2.143 199 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.249 199 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.249 199 G C -0.282 174.579 174.900 -0.065 0.000 0.981 199 G CA 0.256 45.341 45.100 -0.025 0.000 0.665 199 G HN 0.637 nan 8.290 nan 0.000 0.528 200 N N 0.082 118.742 118.700 -0.066 0.000 2.491 200 N HA 0.458 5.197 4.740 -0.002 0.000 0.274 200 N C 1.348 176.823 175.510 -0.058 0.000 1.023 200 N CA -0.694 52.305 53.050 -0.086 0.000 0.902 200 N CB 1.165 39.577 38.487 -0.126 0.000 1.267 200 N HN 0.045 nan 8.380 nan 0.000 0.503 201 L N 2.453 123.645 121.223 -0.052 0.000 2.456 201 L HA 0.065 4.404 4.340 -0.002 0.000 0.224 201 L C 1.630 178.477 176.870 -0.038 0.000 1.148 201 L CA 0.715 55.534 54.840 -0.035 0.000 0.825 201 L CB 0.050 42.089 42.059 -0.034 0.000 0.937 201 L HN 0.347 nan 8.230 nan 0.000 0.450 202 R N -0.509 119.956 120.500 -0.057 0.000 2.359 202 R HA 0.137 4.476 4.340 -0.002 0.000 0.231 202 R C 0.348 176.602 176.300 -0.076 0.000 0.913 202 R CA -0.235 55.828 56.100 -0.061 0.000 1.075 202 R CB 0.431 30.690 30.300 -0.069 0.000 1.087 202 R HN 0.054 nan 8.270 nan 0.000 0.515 203 V N 1.930 121.794 119.914 -0.083 0.000 2.763 203 V HA -0.030 4.089 4.120 -0.002 0.000 0.306 203 V C -0.121 175.887 176.094 -0.143 0.000 1.059 203 V CA 0.528 62.742 62.300 -0.143 0.000 1.138 203 V CB 0.890 32.626 31.823 -0.145 0.000 0.940 203 V HN 0.260 nan 8.190 nan 0.000 0.489 204 E N 4.651 124.706 120.200 -0.242 0.000 2.317 204 E HA 0.436 4.785 4.350 -0.002 0.000 0.270 204 E C -1.950 174.424 176.600 -0.377 0.000 0.885 204 E CA -0.587 55.701 56.400 -0.186 0.000 0.760 204 E CB 2.416 32.062 29.700 -0.089 0.000 1.227 204 E HN 0.699 nan 8.360 nan 0.000 0.434 205 Y N 1.255 121.508 120.300 -0.079 0.000 2.335 205 Y HA 0.386 4.935 4.550 -0.002 0.000 0.338 205 Y C -0.537 175.345 175.900 -0.030 0.000 0.977 205 Y CA -0.926 57.100 58.100 -0.122 0.000 1.114 205 Y CB 1.304 39.514 38.460 -0.416 0.000 1.182 205 Y HN 0.314 nan 8.280 nan 0.000 0.463 206 L N 3.953 125.305 121.223 0.214 0.000 2.313 206 L HA 0.538 4.877 4.340 -0.002 0.000 0.283 206 L C -1.343 175.709 176.870 0.303 0.000 1.013 206 L CA -0.592 54.362 54.840 0.189 0.000 0.816 206 L CB 1.241 43.368 42.059 0.114 0.000 1.236 206 L HN 0.532 nan 8.230 nan 0.000 0.419 207 D N 3.797 124.345 120.400 0.246 0.000 2.454 207 D HA 0.205 4.844 4.640 -0.002 0.000 0.225 207 D C -0.680 175.726 176.300 0.176 0.000 1.081 207 D CA -0.136 54.029 54.000 0.276 0.000 0.864 207 D CB 0.784 41.738 40.800 0.257 0.000 1.040 207 D HN 0.464 nan 8.370 nan 0.000 0.517 208 D N 1.608 122.084 120.400 0.127 0.000 2.414 208 D HA 0.024 4.663 4.640 -0.002 0.000 0.242 208 D C 0.988 177.237 176.300 -0.084 0.000 1.129 208 D CA -0.014 53.992 54.000 0.010 0.000 0.885 208 D CB 1.048 41.830 40.800 -0.031 0.000 1.198 208 D HN 0.174 nan 8.370 nan 0.000 0.437 209 R N 2.258 122.688 120.500 -0.117 0.000 2.075 209 R HA -0.020 4.319 4.340 -0.002 0.000 0.226 209 R C 1.601 177.646 176.300 -0.425 0.000 1.114 209 R CA 1.084 57.092 56.100 -0.153 0.000 0.972 209 R CB 0.042 30.306 30.300 -0.059 0.000 0.869 209 R HN 0.450 nan 8.270 nan 0.000 0.437 210 N N -1.275 117.169 118.700 -0.427 0.000 2.251 210 N HA -0.080 4.659 4.740 -0.002 0.000 0.181 210 N C 1.510 176.507 175.510 -0.854 0.000 1.019 210 N CA 1.814 54.558 53.050 -0.510 0.000 0.862 210 N CB -0.237 38.105 38.487 -0.241 0.000 0.992 210 N HN 0.322 nan 8.380 nan 0.000 0.429 211 T N -3.264 110.905 114.554 -0.642 0.000 3.014 211 T HA 0.166 4.516 4.350 -0.002 0.000 0.250 211 T C 0.324 174.878 174.700 -0.245 0.000 1.060 211 T CA -0.111 61.761 62.100 -0.382 0.000 1.040 211 T CB -0.229 68.555 68.868 -0.139 0.000 0.971 211 T HN 0.100 nan 8.240 nan 0.000 0.497 212 F N 0.170 120.130 119.950 0.017 0.000 2.794 212 F HA -0.180 4.346 4.527 -0.002 0.000 0.335 212 F C 0.631 176.418 175.800 -0.021 0.000 0.653 212 F CA -0.087 57.925 58.000 0.021 0.000 1.266 212 F CB -2.267 36.736 39.000 0.006 0.000 1.666 212 F HN 0.222 nan 8.300 nan 0.000 0.314 213 R N 0.373 120.901 120.500 0.048 0.000 2.539 213 R HA 0.391 4.731 4.340 -0.002 0.000 0.275 213 R C 0.192 176.528 176.300 0.059 0.000 1.077 213 R CA -0.293 55.788 56.100 -0.032 0.000 1.097 213 R CB 0.407 30.687 30.300 -0.034 0.000 1.018 213 R HN 0.376 nan 8.270 nan 0.000 0.483 214 H N -0.120 118.895 119.070 -0.092 0.000 2.487 214 H HA 0.287 4.842 4.556 -0.001 0.000 0.333 214 H C -0.008 175.301 175.328 -0.030 0.000 1.114 214 H CA -0.565 55.375 56.048 -0.180 0.000 1.310 214 H CB 1.486 30.874 29.762 -0.623 0.000 1.462 214 H HN 0.647 nan 8.280 nan 0.000 0.516 215 S N 1.550 117.402 115.700 0.253 0.000 2.625 215 S HA 0.518 4.987 4.470 -0.002 0.000 0.271 215 S C -1.354 173.361 174.600 0.191 0.000 1.161 215 S CA -0.931 57.374 58.200 0.175 0.000 0.820 215 S CB 1.950 65.202 63.200 0.086 0.000 1.137 215 S HN 0.420 nan 8.310 nan 0.000 0.470 216 V N 0.895 120.843 119.914 0.057 0.000 2.638 216 V HA 0.871 4.990 4.120 -0.002 0.000 0.306 216 V C -1.212 174.816 176.094 -0.109 0.000 1.052 216 V CA -0.459 61.738 62.300 -0.172 0.000 0.885 216 V CB 1.479 33.166 31.823 -0.226 0.000 0.999 216 V HN 1.187 nan 8.190 nan 0.000 0.424 217 V N 7.489 127.287 119.914 -0.193 0.000 2.789 217 V HA 0.895 5.014 4.120 -0.002 0.000 0.311 217 V C -0.916 175.099 176.094 -0.132 0.000 1.073 217 V CA 0.123 62.363 62.300 -0.101 0.000 0.921 217 V CB 2.245 34.028 31.823 -0.067 0.000 1.009 217 V HN 1.289 nan 8.190 nan 0.000 0.426 218 V N 3.693 123.554 119.914 -0.087 0.000 2.962 218 V HA 0.793 4.912 4.120 -0.002 0.000 0.313 218 V C -2.876 173.176 176.094 -0.071 0.000 1.099 218 V CA -2.754 59.486 62.300 -0.101 0.000 0.971 218 V CB 1.768 33.514 31.823 -0.128 0.000 1.028 218 V HN 0.731 nan 8.190 nan 0.000 0.430 219 P HA 0.137 nan 4.420 nan 0.000 0.268 219 P C -1.048 176.219 177.300 -0.055 0.000 1.205 219 P CA 0.265 63.332 63.100 -0.055 0.000 0.771 219 P CB 0.005 31.664 31.700 -0.069 0.000 0.858 220 Y N 3.039 123.260 120.300 -0.131 0.000 2.511 220 Y HA 0.152 4.701 4.550 -0.002 0.000 0.332 220 Y C 0.266 176.085 175.900 -0.135 0.000 1.177 220 Y CA 0.612 58.624 58.100 -0.148 0.000 1.422 220 Y CB 0.432 38.778 38.460 -0.190 0.000 1.271 220 Y HN 0.303 nan 8.280 nan 0.000 0.550 221 E N 7.823 127.489 120.200 -0.889 0.000 2.248 221 E HA 0.360 4.709 4.350 -0.002 0.000 0.267 221 E C -2.649 173.368 176.600 -0.970 0.000 0.877 221 E CA -2.404 53.590 56.400 -0.677 0.000 0.759 221 E CB 1.695 31.158 29.700 -0.395 0.000 1.182 221 E HN 0.452 nan 8.360 nan 0.000 0.418 222 P HA 0.267 nan 4.420 nan 0.000 0.274 222 P C -2.491 174.639 177.300 -0.282 0.000 1.246 222 P CA -1.384 61.527 63.100 -0.315 0.000 0.795 222 P CB -0.470 31.188 31.700 -0.070 0.000 1.006 223 P HA 0.049 nan 4.420 nan 0.000 0.270 223 P C -0.117 177.091 177.300 -0.152 0.000 1.223 223 P CA 0.101 63.079 63.100 -0.203 0.000 0.785 223 P CB 0.131 31.713 31.700 -0.197 0.000 0.923 224 E N 0.450 120.563 120.200 -0.144 0.000 2.459 224 E HA -0.017 4.332 4.350 -0.002 0.000 0.264 224 E C 0.241 176.791 176.600 -0.084 0.000 1.055 224 E CA -0.212 56.124 56.400 -0.106 0.000 0.957 224 E CB 0.107 29.749 29.700 -0.096 0.000 0.952 224 E HN 0.174 nan 8.360 nan 0.000 0.448 225 V N 2.025 121.902 119.914 -0.062 0.000 2.644 225 V HA 0.166 4.285 4.120 -0.002 0.000 0.305 225 V C 1.424 177.493 176.094 -0.041 0.000 1.053 225 V CA 2.027 64.300 62.300 -0.044 0.000 1.186 225 V CB -0.188 31.615 31.823 -0.034 0.000 0.895 225 V HN 0.941 nan 8.190 nan 0.000 0.490 226 G N 3.898 112.679 108.800 -0.032 0.000 2.179 226 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.260 226 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.260 226 G C 0.384 175.263 174.900 -0.034 0.000 0.977 226 G CA 0.458 45.544 45.100 -0.024 0.000 0.641 226 G HN 1.373 nan 8.290 nan 0.000 0.533 227 S N -0.627 115.034 115.700 -0.065 0.000 2.549 227 S HA 0.608 5.077 4.470 -0.002 0.000 0.297 227 S C 0.434 174.951 174.600 -0.138 0.000 1.115 227 S CA -0.173 57.964 58.200 -0.105 0.000 1.059 227 S CB 1.323 64.437 63.200 -0.143 0.000 1.046 227 S HN 0.106 nan 8.310 nan 0.000 0.506 228 D N 1.214 121.488 120.400 -0.211 0.000 2.369 228 D HA 0.217 4.856 4.640 -0.002 0.000 0.211 228 D C 0.276 176.148 176.300 -0.713 0.000 1.077 228 D CA 0.332 54.168 54.000 -0.273 0.000 0.842 228 D CB -0.030 40.767 40.800 -0.005 0.000 0.947 228 D HN 0.599 nan 8.370 nan 0.000 0.509 229 C N -1.910 116.933 119.300 -0.762 0.000 3.288 229 C HA 0.710 5.169 4.460 -0.002 0.000 0.318 229 C C -0.250 174.444 174.990 -0.494 0.000 1.356 229 C CA -0.797 57.681 59.018 -0.900 0.000 1.359 229 C CB 1.410 28.078 27.740 -1.787 0.000 1.688 229 C HN -0.030 nan 8.230 nan 0.000 0.467 230 T N 2.108 116.434 114.554 -0.380 0.000 2.829 230 T HA 0.640 4.989 4.350 -0.002 0.000 0.282 230 T C -0.091 174.465 174.700 -0.240 0.000 0.990 230 T CA 0.033 61.955 62.100 -0.297 0.000 1.028 230 T CB 1.358 70.030 68.868 -0.326 0.000 0.951 230 T HN 0.867 nan 8.240 nan 0.000 0.460 231 T N 3.714 118.132 114.554 -0.227 0.000 2.797 231 T HA 0.569 4.918 4.350 -0.002 0.000 0.279 231 T C 0.012 174.572 174.700 -0.233 0.000 0.991 231 T CA -0.501 61.494 62.100 -0.176 0.000 0.979 231 T CB 0.477 69.269 68.868 -0.127 0.000 0.943 231 T HN 0.404 nan 8.240 nan 0.000 0.444 232 I N 2.578 123.043 120.570 -0.176 0.000 2.460 232 I HA 0.327 4.496 4.170 -0.002 0.000 0.298 232 I C 0.113 176.104 176.117 -0.210 0.000 0.989 232 I CA -0.891 60.220 61.300 -0.314 0.000 1.173 232 I CB 1.406 39.150 38.000 -0.426 0.000 1.338 232 I HN 0.629 nan 8.210 nan 0.000 0.456 233 H N 5.489 124.386 119.070 -0.289 0.000 2.641 233 H HA 0.315 4.870 4.556 -0.002 0.000 0.295 233 H C -1.169 174.028 175.328 -0.217 0.000 1.070 233 H CA -0.608 55.343 56.048 -0.161 0.000 1.257 233 H CB 0.592 30.308 29.762 -0.077 0.000 1.393 233 H HN 0.385 nan 8.280 nan 0.000 0.464 234 Y N 1.741 122.145 120.300 0.174 0.000 2.354 234 Y HA 0.200 4.749 4.550 -0.001 0.000 0.322 234 Y C 0.512 176.448 175.900 0.061 0.000 1.253 234 Y CA -0.472 57.672 58.100 0.072 0.000 1.272 234 Y CB 1.027 39.524 38.460 0.062 0.000 1.255 234 Y HN 0.585 nan 8.280 nan 0.000 0.500 235 N N 0.391 119.171 118.700 0.135 0.000 2.240 235 N HA 0.384 5.123 4.740 -0.002 0.000 0.302 235 N C -2.032 173.430 175.510 -0.080 0.000 1.106 235 N CA -0.849 52.267 53.050 0.109 0.000 0.778 235 N CB 1.686 40.227 38.487 0.090 0.000 1.431 235 N HN 0.400 nan 8.380 nan 0.000 0.479 236 Y N 1.312 121.685 120.300 0.122 0.000 2.335 236 Y HA 0.328 4.877 4.550 -0.001 0.000 0.338 236 Y C 0.606 176.525 175.900 0.032 0.000 0.977 236 Y CA -0.754 57.395 58.100 0.081 0.000 1.114 236 Y CB 1.401 39.900 38.460 0.066 0.000 1.182 236 Y HN 0.423 nan 8.280 nan 0.000 0.463 237 M N 1.722 121.390 119.600 0.113 0.000 2.383 237 M HA 0.216 4.695 4.480 -0.002 0.000 0.247 237 M C -0.674 175.554 176.300 -0.120 0.000 1.117 237 M CA 0.194 55.493 55.300 -0.002 0.000 0.995 237 M CB -0.536 32.063 32.600 -0.002 0.000 1.480 237 M HN 0.520 nan 8.290 nan 0.000 0.485 238 C N 0.628 119.913 119.300 -0.026 0.000 2.898 238 C HA 0.508 4.967 4.460 -0.002 0.000 0.304 238 C C 0.302 175.315 174.990 0.039 0.000 1.237 238 C CA -1.228 57.765 59.018 -0.041 0.000 1.529 238 C CB 2.044 29.842 27.740 0.098 0.000 2.021 238 C HN 0.371 nan 8.230 nan 0.000 0.474 239 N N 1.013 119.752 118.700 0.066 0.000 2.482 239 N HA 0.104 4.843 4.740 -0.002 0.000 0.260 239 N C 1.034 176.588 175.510 0.073 0.000 1.236 239 N CA 0.139 53.234 53.050 0.075 0.000 0.938 239 N CB 1.064 39.608 38.487 0.095 0.000 1.128 239 N HN 0.657 nan 8.380 nan 0.000 0.448 240 S N 0.448 116.174 115.700 0.043 0.000 2.402 240 S HA -0.161 4.308 4.470 -0.002 0.000 0.233 240 S C 1.768 176.398 174.600 0.050 0.000 1.030 240 S CA 1.538 59.760 58.200 0.037 0.000 1.003 240 S CB -0.176 63.026 63.200 0.003 0.000 0.813 240 S HN 0.761 nan 8.310 nan 0.000 0.477 241 S N -0.293 115.439 115.700 0.052 0.000 2.607 241 S HA 0.068 4.537 4.470 -0.002 0.000 0.224 241 S C 0.651 175.287 174.600 0.059 0.000 0.969 241 S CA -0.246 57.982 58.200 0.047 0.000 0.927 241 S CB -0.875 62.351 63.200 0.044 0.000 0.772 241 S HN 0.401 nan 8.310 nan 0.000 0.533 242 C N 3.018 122.373 119.300 0.092 0.000 2.638 242 C HA 0.283 4.742 4.460 -0.002 0.000 0.410 242 C C 0.816 175.851 174.990 0.075 0.000 1.404 242 C CA -0.415 58.673 59.018 0.115 0.000 1.651 242 C CB -1.538 26.321 27.740 0.199 0.000 2.495 242 C HN 0.642 nan 8.230 nan 0.000 0.606 243 M N 3.187 122.815 119.600 0.048 0.000 2.238 243 M HA 0.302 4.781 4.480 -0.002 0.000 0.350 243 M C 1.328 177.649 176.300 0.034 0.000 1.321 243 M CA 1.673 56.987 55.300 0.024 0.000 1.097 243 M CB 0.359 32.963 32.600 0.007 0.000 1.713 243 M HN 1.028 nan 8.290 nan 0.000 0.455 244 G N 2.563 111.376 108.800 0.022 0.000 2.162 244 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.260 244 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.260 244 G C 0.159 175.091 174.900 0.053 0.000 0.976 244 G CA 0.229 45.347 45.100 0.029 0.000 0.655 244 G HN 1.023 nan 8.290 nan 0.000 0.533 245 G N -1.124 107.718 108.800 0.070 0.000 3.267 245 G HA2 0.545 4.504 3.960 -0.002 0.000 0.200 245 G HA3 0.545 4.504 3.960 -0.002 0.000 0.200 245 G C 1.295 176.269 174.900 0.123 0.000 1.603 245 G CA 0.387 45.552 45.100 0.108 0.000 0.753 245 G HN 0.228 nan 8.290 nan 0.000 0.755 246 M N 0.301 119.994 119.600 0.155 0.000 2.279 246 M HA 0.028 4.507 4.480 -0.002 0.000 0.264 246 M C 1.063 177.386 176.300 0.039 0.000 1.062 246 M CA 0.878 56.303 55.300 0.208 0.000 1.099 246 M CB -0.237 32.483 32.600 0.201 0.000 1.394 246 M HN 0.586 nan 8.290 nan 0.000 0.426 247 N N 1.359 120.070 118.700 0.018 0.000 2.725 247 N HA -0.230 4.509 4.740 -0.002 0.000 0.251 247 N C -0.646 174.827 175.510 -0.062 0.000 1.031 247 N CA 0.636 53.664 53.050 -0.037 0.000 0.720 247 N CB -0.361 38.076 38.487 -0.085 0.000 0.930 247 N HN 0.526 nan 8.380 nan 0.000 0.543 248 R N -2.578 117.909 120.500 -0.021 0.000 3.954 248 R HA -0.193 4.147 4.340 -0.002 0.000 0.422 248 R C -0.460 175.818 176.300 -0.037 0.000 1.091 248 R CA 1.447 57.535 56.100 -0.019 0.000 1.168 248 R CB -1.267 29.021 30.300 -0.020 0.000 1.752 248 R HN 0.445 nan 8.270 nan 0.000 0.547 249 R N 1.936 122.399 120.500 -0.062 0.000 2.254 249 R HA 0.247 4.586 4.340 -0.002 0.000 0.318 249 R C -2.042 174.305 176.300 0.077 0.000 1.031 249 R CA -1.655 54.402 56.100 -0.072 0.000 0.905 249 R CB 0.686 30.774 30.300 -0.353 0.000 1.050 249 R HN -0.051 nan 8.270 nan 0.000 0.456 250 P HA 0.034 nan 4.420 nan 0.000 0.268 250 P C -0.460 176.893 177.300 0.087 0.000 1.205 250 P CA 0.136 63.260 63.100 0.039 0.000 0.771 250 P CB 0.649 32.354 31.700 0.008 0.000 0.858 251 I N -0.121 120.441 120.570 -0.014 0.000 2.910 251 I HA 0.593 4.762 4.170 -0.002 0.000 0.310 251 I C -0.824 175.220 176.117 -0.121 0.000 1.043 251 I CA -1.647 59.605 61.300 -0.079 0.000 1.053 251 I CB 1.782 39.682 38.000 -0.166 0.000 1.242 251 I HN 0.093 nan 8.210 nan 0.000 0.452 252 L N 2.058 123.196 121.223 -0.142 0.000 2.334 252 L HA 0.524 4.863 4.340 -0.002 0.000 0.276 252 L C -0.336 176.376 176.870 -0.263 0.000 1.014 252 L CA -0.603 54.125 54.840 -0.186 0.000 0.815 252 L CB 2.065 44.050 42.059 -0.124 0.000 1.268 252 L HN 0.659 nan 8.230 nan 0.000 0.428 253 T N 3.568 117.839 114.554 -0.471 0.000 2.767 253 T HA 0.554 4.903 4.350 -0.002 0.000 0.288 253 T C -0.051 174.370 174.700 -0.464 0.000 0.963 253 T CA -0.211 61.572 62.100 -0.528 0.000 1.019 253 T CB 0.766 69.132 68.868 -0.836 0.000 0.923 253 T HN 0.255 nan 8.240 nan 0.000 0.468 254 I N 4.499 124.931 120.570 -0.230 0.000 2.321 254 I HA 0.371 4.540 4.170 -0.002 0.000 0.291 254 I C -0.290 175.816 176.117 -0.019 0.000 0.998 254 I CA -0.863 60.382 61.300 -0.091 0.000 1.227 254 I CB 1.101 39.080 38.000 -0.035 0.000 1.368 254 I HN 0.330 nan 8.210 nan 0.000 0.466 255 I N 5.699 126.330 120.570 0.101 0.000 2.321 255 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 255 I C 0.358 176.656 176.117 0.303 0.000 0.998 255 I CA -0.287 61.146 61.300 0.222 0.000 1.227 255 I CB 1.278 39.504 38.000 0.377 0.000 1.368 255 I HN 0.558 nan 8.210 nan 0.000 0.466 256 T N 4.249 118.925 114.554 0.204 0.000 2.829 256 T HA 0.619 4.968 4.350 -0.002 0.000 0.280 256 T C -0.496 174.207 174.700 0.006 0.000 0.999 256 T CA -0.771 61.425 62.100 0.161 0.000 0.983 256 T CB 2.088 71.018 68.868 0.103 0.000 0.968 256 T HN 0.205 nan 8.240 nan 0.000 0.446 257 L N 2.620 123.741 121.223 -0.169 0.000 2.290 257 L HA 0.528 4.867 4.340 -0.002 0.000 0.284 257 L C 0.078 176.866 176.870 -0.137 0.000 1.078 257 L CA 0.381 55.019 54.840 -0.338 0.000 0.815 257 L CB 0.518 42.152 42.059 -0.708 0.000 1.162 257 L HN 0.816 nan 8.230 nan 0.000 0.435 258 E N 1.212 121.342 120.200 -0.116 0.000 2.393 258 E HA 0.351 4.700 4.350 -0.002 0.000 0.273 258 E C -1.316 175.243 176.600 -0.067 0.000 0.918 258 E CA -0.926 55.442 56.400 -0.053 0.000 0.773 258 E CB 1.628 31.314 29.700 -0.024 0.000 1.275 258 E HN 0.630 nan 8.360 nan 0.000 0.451 259 D N -0.365 120.014 120.400 -0.034 0.000 2.433 259 D HA 0.003 4.642 4.640 -0.002 0.000 0.255 259 D C 0.896 177.178 176.300 -0.030 0.000 1.226 259 D CA -0.356 53.623 54.000 -0.035 0.000 1.015 259 D CB 0.396 41.191 40.800 -0.009 0.000 1.091 259 D HN 0.331 nan 8.370 nan 0.000 0.527 260 S N -1.200 114.484 115.700 -0.026 0.000 2.474 260 S HA -0.118 4.351 4.470 -0.002 0.000 0.235 260 S C 1.473 176.064 174.600 -0.016 0.000 0.997 260 S CA 0.650 58.836 58.200 -0.022 0.000 0.949 260 S CB -0.510 62.678 63.200 -0.021 0.000 0.766 260 S HN 0.384 nan 8.310 nan 0.000 0.517 261 S N 0.394 116.087 115.700 -0.011 0.000 2.556 261 S HA 0.489 4.958 4.470 -0.002 0.000 0.216 261 S C 1.415 176.011 174.600 -0.007 0.000 0.970 261 S CA 0.264 58.459 58.200 -0.008 0.000 0.912 261 S CB 0.305 63.503 63.200 -0.004 0.000 0.790 261 S HN 0.985 nan 8.310 nan 0.000 0.504 262 G N 2.169 110.964 108.800 -0.008 0.000 2.176 262 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.232 262 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.232 262 G C -0.262 174.638 174.900 0.001 0.000 0.986 262 G CA -0.614 44.483 45.100 -0.005 0.000 0.643 262 G HN 0.432 nan 8.290 nan 0.000 0.522 263 N N 0.375 119.078 118.700 0.005 0.000 2.518 263 N HA 0.348 5.088 4.740 -0.002 0.000 0.266 263 N C 0.362 175.891 175.510 0.031 0.000 1.196 263 N CA -0.302 52.757 53.050 0.015 0.000 0.947 263 N CB 1.606 40.105 38.487 0.020 0.000 1.098 263 N HN 0.359 nan 8.380 nan 0.000 0.450 264 L N 2.442 123.690 121.223 0.041 0.000 2.513 264 L HA 0.031 4.370 4.340 -0.002 0.000 0.272 264 L C 0.717 177.686 176.870 0.165 0.000 1.187 264 L CA 0.574 55.465 54.840 0.084 0.000 0.895 264 L CB 0.158 42.251 42.059 0.056 0.000 1.147 264 L HN 0.552 nan 8.230 nan 0.000 0.483 265 L N 4.406 125.737 121.223 0.181 0.000 2.653 265 L HA 0.529 4.868 4.340 -0.002 0.000 0.230 265 L C 0.885 177.899 176.870 0.239 0.000 1.055 265 L CA 0.267 55.242 54.840 0.225 0.000 0.880 265 L CB 0.057 42.184 42.059 0.113 0.000 1.195 265 L HN 0.779 nan 8.230 nan 0.000 0.492 266 G N 0.149 109.093 108.800 0.239 0.000 2.632 266 G HA2 0.568 4.527 3.960 -0.002 0.000 0.292 266 G HA3 0.568 4.527 3.960 -0.002 0.000 0.292 266 G C -1.956 173.233 174.900 0.482 0.000 1.465 266 G CA -0.473 44.821 45.100 0.322 0.000 0.824 266 G HN -0.089 nan 8.290 nan 0.000 0.509 267 R N 0.311 121.156 120.500 0.576 0.000 2.626 267 R HA 0.532 4.871 4.340 -0.002 0.000 0.274 267 R C -1.569 174.911 176.300 0.300 0.000 1.031 267 R CA -0.707 55.664 56.100 0.452 0.000 0.898 267 R CB 1.795 32.282 30.300 0.312 0.000 1.222 267 R HN 0.685 nan 8.270 nan 0.000 0.455 268 N N 0.328 119.168 118.700 0.233 0.000 2.494 268 N HA 0.395 5.134 4.740 -0.002 0.000 0.270 268 N C -1.801 173.808 175.510 0.164 0.000 1.285 268 N CA -0.603 52.512 53.050 0.108 0.000 0.812 268 N CB 2.443 40.877 38.487 -0.088 0.000 1.557 268 N HN 0.676 nan 8.380 nan 0.000 0.487 269 S N 0.048 115.855 115.700 0.178 0.000 2.638 269 S HA 0.842 5.311 4.470 -0.002 0.000 0.274 269 S C -1.421 173.354 174.600 0.291 0.000 1.157 269 S CA -0.764 57.512 58.200 0.127 0.000 0.826 269 S CB 1.613 64.829 63.200 0.026 0.000 1.139 269 S HN 0.507 nan 8.310 nan 0.000 0.474 270 F N -1.466 118.550 119.950 0.109 0.000 2.654 270 F HA 0.749 5.275 4.527 -0.002 0.000 0.308 270 F C -0.638 175.166 175.800 0.007 0.000 1.108 270 F CA -1.038 57.016 58.000 0.091 0.000 0.957 270 F CB 0.964 40.066 39.000 0.170 0.000 1.309 270 F HN 0.808 nan 8.300 nan 0.000 0.446 271 E N 1.140 121.399 120.200 0.098 0.000 2.349 271 E HA 0.660 5.009 4.350 -0.002 0.000 0.262 271 E C -1.539 175.017 176.600 -0.073 0.000 1.088 271 E CA -0.683 55.681 56.400 -0.059 0.000 0.899 271 E CB 1.568 31.216 29.700 -0.087 0.000 1.044 271 E HN 0.610 nan 8.360 nan 0.000 0.420 272 V N 3.430 123.218 119.914 -0.210 0.000 2.760 272 V HA 0.417 4.536 4.120 -0.002 0.000 0.309 272 V C -0.608 175.257 176.094 -0.382 0.000 1.077 272 V CA -0.823 61.286 62.300 -0.319 0.000 0.910 272 V CB 1.841 33.398 31.823 -0.444 0.000 1.008 272 V HN 0.679 nan 8.190 nan 0.000 0.424 273 R N 2.941 123.145 120.500 -0.492 0.000 2.439 273 R HA 0.771 5.110 4.340 -0.002 0.000 0.310 273 R C -1.763 174.404 176.300 -0.221 0.000 0.955 273 R CA -0.398 55.497 56.100 -0.341 0.000 0.853 273 R CB 1.949 32.009 30.300 -0.399 0.000 1.171 273 R HN 0.556 nan 8.270 nan 0.000 0.449 274 V N 5.212 125.046 119.914 -0.133 0.000 2.370 274 V HA 0.481 4.600 4.120 -0.002 0.000 0.279 274 V C 0.134 176.238 176.094 0.017 0.000 1.029 274 V CA -0.494 61.774 62.300 -0.053 0.000 0.870 274 V CB 0.594 32.401 31.823 -0.026 0.000 0.984 274 V HN 1.034 nan 8.190 nan 0.000 0.451 275 C N 2.431 121.763 119.300 0.052 0.000 3.320 275 C HA 0.858 5.317 4.460 -0.002 0.000 0.335 275 C C 1.312 176.344 174.990 0.071 0.000 1.430 275 C CA -0.145 58.914 59.018 0.069 0.000 1.271 275 C CB 1.268 29.064 27.740 0.094 0.000 1.609 275 C HN 0.905 nan 8.230 nan 0.000 0.457 276 A N -0.732 122.126 122.820 0.064 0.000 1.929 276 A HA 0.179 4.498 4.320 -0.002 0.000 0.216 276 A C 0.993 178.608 177.584 0.050 0.000 1.176 276 A CA 1.693 53.763 52.037 0.055 0.000 0.628 276 A CB -0.626 18.403 19.000 0.047 0.000 0.816 276 A HN 1.161 nan 8.150 nan 0.000 0.444 277 C N -0.373 118.956 119.300 0.049 0.000 3.169 277 C HA 0.402 4.861 4.460 -0.002 0.000 0.232 277 C C -1.749 173.260 174.990 0.032 0.000 1.316 277 C CA -0.859 58.178 59.018 0.032 0.000 1.545 277 C CB 0.254 28.004 27.740 0.016 0.000 1.785 277 C HN 0.362 nan 8.230 nan 0.000 0.454 278 P HA -0.119 nan 4.420 nan 0.000 0.217 278 P C 1.717 178.971 177.300 -0.076 0.000 1.148 278 P CA 1.786 64.932 63.100 0.077 0.000 0.828 278 P CB 0.225 32.000 31.700 0.125 0.000 0.783 279 G N -0.213 108.548 108.800 -0.065 0.000 2.394 279 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.214 279 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.214 279 G C 1.709 176.514 174.900 -0.157 0.000 1.176 279 G CA 0.589 45.620 45.100 -0.115 0.000 0.786 279 G HN 0.211 nan 8.290 nan 0.000 0.533 280 R N 0.439 120.877 120.500 -0.103 0.000 2.083 280 R HA -0.109 4.231 4.340 -0.002 0.000 0.237 280 R C 1.933 178.150 176.300 -0.138 0.000 1.137 280 R CA 2.034 58.078 56.100 -0.094 0.000 0.951 280 R CB -0.323 29.949 30.300 -0.045 0.000 0.851 280 R HN 0.198 nan 8.270 nan 0.000 0.434 281 D N -0.225 120.088 120.400 -0.145 0.000 2.149 281 D HA -0.133 4.506 4.640 -0.002 0.000 0.201 281 D C 1.912 177.943 176.300 -0.448 0.000 0.972 281 D CA 0.904 54.828 54.000 -0.127 0.000 0.835 281 D CB -0.301 40.551 40.800 0.086 0.000 0.966 281 D HN 0.272 nan 8.370 nan 0.000 0.476 282 R N 0.965 120.858 120.500 -1.011 0.000 2.094 282 R HA -0.131 4.208 4.340 -0.002 0.000 0.239 282 R C 2.209 178.166 176.300 -0.573 0.000 1.137 282 R CA 1.348 56.602 56.100 -1.409 0.000 0.943 282 R CB 0.056 29.673 30.300 -1.137 0.000 0.850 282 R HN 0.067 nan 8.270 nan 0.000 0.433 283 R N -0.578 119.708 120.500 -0.357 0.000 2.083 283 R HA -0.101 4.239 4.340 -0.002 0.000 0.237 283 R C 2.328 178.544 176.300 -0.140 0.000 1.137 283 R CA 2.116 58.098 56.100 -0.197 0.000 0.951 283 R CB -0.528 29.688 30.300 -0.141 0.000 0.851 283 R HN 0.365 nan 8.270 nan 0.000 0.434 284 T N 0.999 115.478 114.554 -0.126 0.000 2.684 284 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 284 T C 1.603 176.275 174.700 -0.047 0.000 1.036 284 T CA 1.489 63.549 62.100 -0.067 0.000 1.148 284 T CB -0.141 68.703 68.868 -0.040 0.000 0.863 284 T HN 0.405 nan 8.240 nan 0.000 0.436 285 E N 0.743 120.915 120.200 -0.047 0.000 2.107 285 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 285 E C 2.377 178.975 176.600 -0.004 0.000 0.982 285 E CA 0.793 57.207 56.400 0.023 0.000 0.809 285 E CB -0.095 29.702 29.700 0.162 0.000 0.756 285 E HN 0.610 nan 8.360 nan 0.000 0.459 286 E N 0.866 121.033 120.200 -0.055 0.000 2.051 286 E HA -0.231 4.118 4.350 -0.002 0.000 0.192 286 E C 2.021 178.598 176.600 -0.039 0.000 0.991 286 E CA 1.065 57.432 56.400 -0.054 0.000 0.799 286 E CB -0.007 29.639 29.700 -0.091 0.000 0.748 286 E HN 0.077 nan 8.360 nan 0.000 0.449 287 E N 1.058 121.231 120.200 -0.044 0.000 2.153 287 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 287 E C 1.574 178.163 176.600 -0.018 0.000 0.988 287 E CA 1.087 57.468 56.400 -0.031 0.000 0.811 287 E CB -0.027 29.653 29.700 -0.034 0.000 0.746 287 E HN 0.134 nan 8.360 nan 0.000 0.466 288 N N 0.074 118.766 118.700 -0.013 0.000 2.244 288 N HA -0.108 4.631 4.740 -0.002 0.000 0.183 288 N C 1.704 177.213 175.510 -0.002 0.000 1.016 288 N CA 0.701 53.749 53.050 -0.003 0.000 0.866 288 N CB -0.238 38.252 38.487 0.006 0.000 0.980 288 N HN 0.262 nan 8.380 nan 0.000 0.430 289 L N 0.590 121.810 121.223 -0.003 0.000 2.137 289 L HA -0.175 4.164 4.340 -0.002 0.000 0.213 289 L C 0.746 177.613 176.870 -0.005 0.000 1.085 289 L CA 1.316 56.154 54.840 -0.003 0.000 0.760 289 L CB -0.149 41.905 42.059 -0.008 0.000 0.893 289 L HN 0.288 nan 8.230 nan 0.000 0.434 290 R N -0.881 119.615 120.500 -0.007 0.000 2.903 290 R HA 0.579 4.918 4.340 -0.002 0.000 0.363 290 R C -0.279 176.017 176.300 -0.006 0.000 1.161 290 R CA -0.058 56.038 56.100 -0.007 0.000 1.109 290 R CB 0.337 30.631 30.300 -0.009 0.000 1.399 290 R HN -0.034 nan 8.270 nan 0.000 0.587 291 K N 0.000 120.397 120.400 -0.004 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 291 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 291 K CB 0.000 nan 32.500 nan 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543