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 3igk_1_A DATA FIRST_RESID 94 DATA SEQUENCE SSSVPSQKTY QGSYGFRLGF LHSGTAKSVT CTYSPALNKM FCQLAKTCPV DATA SEQUENCE QLWVDSTPPP GTRVRAMAIY KQSQRMTEVV RRCPHHERCS XXXGLAPPQH DATA SEQUENCE LIRVEGNLRV EYLDDRNTFR HSVVVPYEPP EVGSDCTTIH YNYMCNSSCM DATA SEQUENCE GGMNRSPILT IITLEDSSGN LLGRNSFEVR VCACPGRDRR TEEENLRKKG 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 0.000 174.589 174.600 -0.018 0.000 1.055 94 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 94 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 95 S N 0.674 116.363 115.700 -0.018 0.000 2.565 95 S HA 0.477 4.947 4.470 -0.002 0.000 0.276 95 S C 1.148 175.734 174.600 -0.024 0.000 1.326 95 S CA 0.095 58.285 58.200 -0.016 0.000 1.045 95 S CB 0.489 63.681 63.200 -0.012 0.000 0.918 95 S HN 1.634 nan 8.310 nan 0.000 0.505 96 S N 3.132 118.819 115.700 -0.021 0.000 2.577 96 S HA 0.200 4.669 4.470 -0.002 0.000 0.219 96 S C 0.079 174.665 174.600 -0.022 0.000 0.962 96 S CA -0.465 57.716 58.200 -0.032 0.000 0.921 96 S CB -0.151 63.030 63.200 -0.031 0.000 0.789 96 S HN 0.472 nan 8.310 nan 0.000 0.497 97 V N 5.136 125.041 119.914 -0.014 0.000 2.385 97 V HA 0.380 4.499 4.120 -0.002 0.000 0.269 97 V C -1.806 174.278 176.094 -0.017 0.000 1.043 97 V CA -1.796 60.497 62.300 -0.010 0.000 0.906 97 V CB 0.631 32.453 31.823 -0.001 0.000 0.995 97 V HN 0.383 nan 8.190 nan 0.000 0.467 98 P HA 0.189 nan 4.420 nan 0.000 0.276 98 P C -0.115 177.176 177.300 -0.015 0.000 1.244 98 P CA -0.237 62.850 63.100 -0.021 0.000 0.801 98 P CB 1.029 32.714 31.700 -0.024 0.000 1.006 99 S N 0.428 116.122 115.700 -0.011 0.000 2.572 99 S HA 0.016 4.485 4.470 -0.002 0.000 0.279 99 S C 0.855 175.458 174.600 0.005 0.000 1.341 99 S CA -0.009 58.189 58.200 -0.004 0.000 1.043 99 S CB 0.111 63.307 63.200 -0.007 0.000 0.887 99 S HN 0.571 nan 8.310 nan 0.000 0.516 100 Q N 2.779 122.585 119.800 0.009 0.000 2.171 100 Q HA 0.373 4.712 4.340 -0.002 0.000 0.218 100 Q C -0.140 175.881 176.000 0.036 0.000 0.822 100 Q CA -0.073 55.739 55.803 0.015 0.000 0.987 100 Q CB 0.097 28.834 28.738 -0.002 0.000 1.144 100 Q HN 0.514 nan 8.270 nan 0.000 0.494 101 K N 1.765 122.190 120.400 0.042 0.000 2.412 101 K HA 0.143 4.462 4.320 -0.002 0.000 0.281 101 K C -0.545 176.117 176.600 0.103 0.000 1.027 101 K CA 0.109 56.433 56.287 0.062 0.000 0.989 101 K CB 0.649 33.182 32.500 0.055 0.000 0.935 101 K HN 0.260 nan 8.250 nan 0.000 0.475 102 T N 3.395 118.011 114.554 0.103 0.000 2.905 102 T HA -0.104 4.245 4.350 -0.002 0.000 0.299 102 T C -0.344 174.483 174.700 0.211 0.000 1.024 102 T CA 0.615 62.791 62.100 0.127 0.000 1.151 102 T CB -0.099 68.818 68.868 0.081 0.000 0.987 102 T HN 0.439 nan 8.240 nan 0.000 0.535 103 Y N 2.692 123.041 120.300 0.082 0.000 2.609 103 Y HA 0.225 4.774 4.550 -0.002 0.000 0.350 103 Y C 1.195 177.178 175.900 0.138 0.000 1.050 103 Y CA -0.646 57.510 58.100 0.094 0.000 1.290 103 Y CB 0.537 39.054 38.460 0.094 0.000 1.094 103 Y HN 0.668 nan 8.280 nan 0.000 0.583 104 Q N 3.641 123.347 119.800 -0.157 0.000 2.224 104 Q HA 0.119 4.458 4.340 -0.002 0.000 0.203 104 Q C 1.283 177.150 176.000 -0.222 0.000 0.970 104 Q CA 0.947 56.687 55.803 -0.106 0.000 0.865 104 Q CB 0.135 28.835 28.738 -0.063 0.000 0.922 104 Q HN 0.983 nan 8.270 nan 0.000 0.445 105 G N 0.387 108.793 108.800 -0.655 0.000 2.752 105 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.234 105 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.234 105 G C 0.347 175.119 174.900 -0.213 0.000 1.367 105 G CA -0.050 44.614 45.100 -0.727 0.000 0.879 105 G HN 0.255 nan 8.290 nan 0.000 0.563 106 S N -0.569 115.066 115.700 -0.107 0.000 2.522 106 S HA 0.084 4.553 4.470 -0.002 0.000 0.227 106 S C 1.528 175.922 174.600 -0.342 0.000 0.986 106 S CA 1.674 59.746 58.200 -0.214 0.000 0.929 106 S CB -0.134 62.901 63.200 -0.275 0.000 0.769 106 S HN 0.485 nan 8.310 nan 0.000 0.529 107 Y N 0.994 121.265 120.300 -0.048 0.000 2.466 107 Y HA 0.302 4.852 4.550 -0.001 0.000 0.272 107 Y C 1.656 177.568 175.900 0.020 0.000 1.169 107 Y CA -0.177 57.906 58.100 -0.030 0.000 1.285 107 Y CB -0.246 38.167 38.460 -0.079 0.000 1.078 107 Y HN 0.267 nan 8.280 nan 0.000 0.523 108 G N 1.404 110.268 108.800 0.107 0.000 2.350 108 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.298 108 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.298 108 G C -0.269 174.753 174.900 0.202 0.000 1.037 108 G CA -0.168 44.993 45.100 0.101 0.000 1.074 108 G HN 0.286 nan 8.290 nan 0.000 0.511 109 F N 2.385 122.359 119.950 0.040 0.000 2.472 109 F HA 0.616 5.142 4.527 -0.002 0.000 0.364 109 F C 0.910 176.748 175.800 0.063 0.000 1.090 109 F CA -1.401 56.635 58.000 0.060 0.000 1.188 109 F CB 0.476 39.494 39.000 0.030 0.000 1.105 109 F HN 0.536 nan 8.300 nan 0.000 0.536 110 R N 6.186 126.546 120.500 -0.234 0.000 2.808 110 R HA 0.700 5.039 4.340 -0.002 0.000 0.272 110 R C -1.833 174.262 176.300 -0.341 0.000 0.995 110 R CA -1.151 54.742 56.100 -0.346 0.000 0.917 110 R CB 1.649 31.851 30.300 -0.163 0.000 1.217 110 R HN 0.611 nan 8.270 nan 0.000 0.471 111 L N 0.406 121.427 121.223 -0.337 0.000 2.352 111 L HA 0.746 5.085 4.340 -0.002 0.000 0.269 111 L C 0.482 177.117 176.870 -0.391 0.000 1.034 111 L CA -0.804 53.851 54.840 -0.309 0.000 0.806 111 L CB 1.852 43.698 42.059 -0.354 0.000 1.244 111 L HN 0.935 nan 8.230 nan 0.000 0.447 112 G N 0.355 108.848 108.800 -0.512 0.000 2.642 112 G HA2 0.774 4.733 3.960 -0.002 0.000 0.293 112 G HA3 0.774 4.733 3.960 -0.002 0.000 0.293 112 G C -1.736 172.582 174.900 -0.971 0.000 1.341 112 G CA -0.331 44.470 45.100 -0.498 0.000 0.916 112 G HN 0.283 nan 8.290 nan 0.000 0.474 113 F N -0.690 119.096 119.950 -0.273 0.000 2.601 113 F HA 0.482 5.008 4.527 -0.002 0.000 0.309 113 F C 0.206 175.943 175.800 -0.104 0.000 1.089 113 F CA -0.855 56.961 58.000 -0.306 0.000 0.940 113 F CB 1.999 40.580 39.000 -0.699 0.000 1.273 113 F HN 0.209 nan 8.300 nan 0.000 0.450 114 L N 2.137 123.443 121.223 0.138 0.000 2.452 114 L HA 0.253 4.592 4.340 -0.002 0.000 0.267 114 L C -0.095 176.867 176.870 0.153 0.000 1.188 114 L CA -0.405 54.533 54.840 0.164 0.000 0.821 114 L CB 0.283 42.426 42.059 0.140 0.000 1.102 114 L HN 0.582 nan 8.230 nan 0.000 0.470 115 H N 0.078 119.219 119.070 0.118 0.000 2.607 115 H HA 0.308 4.863 4.556 -0.002 0.000 0.367 115 H C 0.167 175.552 175.328 0.096 0.000 1.181 115 H CA 0.053 56.166 56.048 0.109 0.000 1.402 115 H CB 1.218 31.029 29.762 0.082 0.000 1.474 115 H HN 0.645 nan 8.280 nan 0.000 0.596 116 S N 0.715 116.517 115.700 0.169 0.000 2.704 116 S HA 0.716 5.185 4.470 -0.002 0.000 0.296 116 S C 0.356 175.017 174.600 0.102 0.000 1.138 116 S CA -0.521 57.752 58.200 0.120 0.000 0.875 116 S CB 1.620 64.876 63.200 0.093 0.000 1.151 116 S HN 0.765 nan 8.310 nan 0.000 0.500 117 G N -0.232 108.614 108.800 0.076 0.000 2.588 117 G HA2 0.418 4.377 3.960 -0.002 0.000 0.281 117 G HA3 0.418 4.377 3.960 -0.002 0.000 0.281 117 G C 0.783 175.706 174.900 0.038 0.000 1.236 117 G CA 0.005 45.139 45.100 0.056 0.000 0.969 117 G HN 1.163 nan 8.290 nan 0.000 0.504 118 T N -2.453 112.117 114.554 0.026 0.000 3.107 118 T HA 0.473 4.822 4.350 -0.002 0.000 0.249 118 T C 1.125 175.825 174.700 0.001 0.000 1.096 118 T CA 0.454 62.559 62.100 0.009 0.000 1.012 118 T CB -0.004 68.868 68.868 0.006 0.000 0.977 118 T HN 0.827 nan 8.240 nan 0.000 0.527 119 A N 1.934 124.760 122.820 0.011 0.000 2.531 119 A HA 0.263 4.582 4.320 -0.002 0.000 0.236 119 A C 1.675 179.259 177.584 0.001 0.000 1.062 119 A CA -0.104 51.938 52.037 0.009 0.000 0.760 119 A CB 0.167 19.178 19.000 0.020 0.000 0.995 119 A HN 0.465 nan 8.150 nan 0.000 0.501 120 K N 1.058 121.456 120.400 -0.002 0.000 2.089 120 K HA -0.138 4.181 4.320 -0.002 0.000 0.210 120 K C 0.578 177.180 176.600 0.002 0.000 1.048 120 K CA 2.028 58.310 56.287 -0.008 0.000 0.926 120 K CB -0.095 32.404 32.500 -0.003 0.000 0.714 120 K HN 0.586 nan 8.250 nan 0.000 0.448 121 S N 0.893 116.603 115.700 0.016 0.000 2.525 121 S HA 0.135 4.604 4.470 -0.002 0.000 0.242 121 S C -0.489 174.136 174.600 0.040 0.000 1.164 121 S CA -0.557 57.661 58.200 0.031 0.000 1.154 121 S CB 0.925 64.145 63.200 0.033 0.000 0.875 121 S HN 0.215 nan 8.310 nan 0.000 0.482 122 V N 3.301 123.238 119.914 0.038 0.000 2.901 122 V HA 0.001 4.120 4.120 -0.002 0.000 0.307 122 V C 1.791 177.928 176.094 0.071 0.000 1.084 122 V CA 1.372 63.703 62.300 0.051 0.000 1.184 122 V CB 1.113 32.964 31.823 0.047 0.000 0.941 122 V HN 0.748 nan 8.190 nan 0.000 0.493 123 T N 2.383 116.986 114.554 0.081 0.000 2.985 123 T HA 0.012 4.361 4.350 -0.002 0.000 0.266 123 T C 0.575 175.348 174.700 0.121 0.000 1.076 123 T CA 0.781 62.939 62.100 0.096 0.000 1.135 123 T CB -0.204 68.721 68.868 0.095 0.000 0.890 123 T HN 0.797 nan 8.240 nan 0.000 0.480 124 C N 1.109 120.485 119.300 0.126 0.000 2.871 124 C HA 0.713 5.172 4.460 -0.002 0.000 0.378 124 C C -0.854 174.223 174.990 0.145 0.000 1.052 124 C CA -0.258 58.851 59.018 0.153 0.000 1.250 124 C CB 0.854 28.699 27.740 0.174 0.000 1.689 124 C HN 0.566 nan 8.230 nan 0.000 0.506 125 T N 4.084 118.738 114.554 0.166 0.000 2.956 125 T HA 0.609 4.958 4.350 -0.002 0.000 0.312 125 T C -2.028 172.789 174.700 0.195 0.000 1.151 125 T CA -0.195 61.991 62.100 0.143 0.000 1.024 125 T CB 1.380 70.292 68.868 0.073 0.000 1.140 125 T HN 0.761 nan 8.240 nan 0.000 0.473 126 Y N 2.997 123.279 120.300 -0.031 0.000 2.364 126 Y HA 0.660 5.209 4.550 -0.002 0.000 0.340 126 Y C -0.189 175.650 175.900 -0.102 0.000 0.975 126 Y CA -0.760 57.258 58.100 -0.137 0.000 1.089 126 Y CB 1.908 40.168 38.460 -0.332 0.000 1.192 126 Y HN 0.547 nan 8.280 nan 0.000 0.454 127 S N 8.168 123.482 115.700 -0.644 0.000 2.410 127 S HA 0.349 4.819 4.470 -0.002 0.000 0.304 127 S C -2.053 172.015 174.600 -0.888 0.000 1.095 127 S CA -1.645 56.247 58.200 -0.513 0.000 1.089 127 S CB 0.866 63.968 63.200 -0.165 0.000 0.968 127 S HN 0.651 nan 8.310 nan 0.000 0.480 128 P HA 0.026 nan 4.420 nan 0.000 0.217 128 P C 1.334 178.534 177.300 -0.167 0.000 1.151 128 P CA 0.946 63.893 63.100 -0.254 0.000 0.828 128 P CB 0.063 31.757 31.700 -0.010 0.000 0.788 129 A N -0.563 122.172 122.820 -0.142 0.000 1.933 129 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 129 A C 2.001 179.533 177.584 -0.086 0.000 1.175 129 A CA 1.478 53.464 52.037 -0.085 0.000 0.628 129 A CB -1.499 17.460 19.000 -0.069 0.000 0.814 129 A HN 0.172 nan 8.150 nan 0.000 0.444 130 L N -1.088 120.059 121.223 -0.127 0.000 2.640 130 L HA 0.155 4.494 4.340 -0.002 0.000 0.230 130 L C 0.742 177.541 176.870 -0.118 0.000 1.123 130 L CA 0.102 54.891 54.840 -0.085 0.000 0.900 130 L CB -0.295 41.749 42.059 -0.025 0.000 1.146 130 L HN 0.622 nan 8.230 nan 0.000 0.484 131 N N 2.141 120.721 118.700 -0.201 0.000 2.688 131 N HA -0.240 4.499 4.740 -0.002 0.000 0.258 131 N C -0.216 175.217 175.510 -0.129 0.000 1.016 131 N CA 0.512 53.489 53.050 -0.121 0.000 0.747 131 N CB -0.297 38.227 38.487 0.060 0.000 0.895 131 N HN 0.377 nan 8.380 nan 0.000 0.543 132 K N 1.487 121.641 120.400 -0.409 0.000 2.535 132 K HA 0.334 4.653 4.320 -0.002 0.000 0.251 132 K C -0.940 175.467 176.600 -0.322 0.000 0.942 132 K CA -0.787 55.335 56.287 -0.276 0.000 0.798 132 K CB 1.132 33.451 32.500 -0.302 0.000 1.267 132 K HN 0.175 nan 8.250 nan 0.000 0.434 133 M N 4.590 124.096 119.600 -0.156 0.000 2.188 133 M HA 0.442 4.921 4.480 -0.002 0.000 0.357 133 M C -1.864 174.266 176.300 -0.283 0.000 1.204 133 M CA -0.053 55.212 55.300 -0.058 0.000 1.095 133 M CB 0.379 33.017 32.600 0.064 0.000 1.604 133 M HN 0.455 nan 8.290 nan 0.000 0.464 134 F N 5.336 125.265 119.950 -0.035 0.000 2.444 134 F HA 0.673 5.199 4.527 -0.002 0.000 0.342 134 F C 0.029 175.830 175.800 0.002 0.000 1.121 134 F CA -0.543 57.438 58.000 -0.033 0.000 0.997 134 F CB 1.225 40.201 39.000 -0.040 0.000 1.130 134 F HN 0.906 nan 8.300 nan 0.000 0.454 135 C N 0.885 120.256 119.300 0.118 0.000 3.288 135 C HA 0.657 5.116 4.460 -0.002 0.000 0.318 135 C C -0.921 174.132 174.990 0.104 0.000 1.356 135 C CA -1.164 57.927 59.018 0.122 0.000 1.359 135 C CB 1.263 29.084 27.740 0.135 0.000 1.688 135 C HN 0.834 nan 8.230 nan 0.000 0.467 136 Q N 1.334 121.204 119.800 0.117 0.000 2.312 136 Q HA 0.538 4.877 4.340 -0.002 0.000 0.236 136 Q C 0.064 176.130 176.000 0.111 0.000 0.965 136 Q CA -0.489 55.374 55.803 0.100 0.000 0.894 136 Q CB 1.321 30.113 28.738 0.091 0.000 1.225 136 Q HN 0.796 nan 8.270 nan 0.000 0.478 137 L N -0.909 120.362 121.223 0.079 0.000 2.426 137 L HA 0.424 4.763 4.340 -0.002 0.000 0.271 137 L C 0.491 177.398 176.870 0.061 0.000 1.169 137 L CA 0.177 55.056 54.840 0.065 0.000 0.836 137 L CB 0.324 42.369 42.059 -0.023 0.000 1.112 137 L HN 0.912 nan 8.230 nan 0.000 0.465 138 A N 1.311 124.176 122.820 0.075 0.000 3.413 138 A HA -0.217 4.102 4.320 -0.002 0.000 0.268 138 A C 0.594 178.230 177.584 0.088 0.000 1.128 138 A CA 1.693 53.767 52.037 0.062 0.000 1.062 138 A CB -2.261 16.750 19.000 0.018 0.000 1.121 138 A HN 0.877 nan 8.150 nan 0.000 0.895 139 K N -0.095 120.378 120.400 0.120 0.000 2.132 139 K HA 0.531 4.850 4.320 -0.002 0.000 0.241 139 K C 0.058 176.755 176.600 0.163 0.000 1.000 139 K CA -0.164 56.196 56.287 0.122 0.000 0.911 139 K CB 0.737 33.306 32.500 0.114 0.000 1.093 139 K HN 0.243 nan 8.250 nan 0.000 0.460 140 T N 0.744 115.387 114.554 0.149 0.000 2.851 140 T HA 0.056 4.405 4.350 -0.002 0.000 0.298 140 T C -0.447 174.392 174.700 0.233 0.000 0.977 140 T CA -0.186 62.025 62.100 0.185 0.000 1.126 140 T CB 0.157 69.119 68.868 0.157 0.000 0.916 140 T HN 0.510 nan 8.240 nan 0.000 0.529 141 C N 8.040 127.512 119.300 0.287 0.000 2.362 141 C HA 0.521 4.980 4.460 -0.002 0.000 0.309 141 C C -2.651 172.499 174.990 0.265 0.000 1.110 141 C CA -2.293 56.919 59.018 0.323 0.000 1.485 141 C CB -0.343 27.696 27.740 0.498 0.000 1.949 141 C HN 0.584 nan 8.230 nan 0.000 0.419 142 P HA 0.372 nan 4.420 nan 0.000 0.280 142 P C -0.885 176.397 177.300 -0.030 0.000 1.244 142 P CA 0.051 63.126 63.100 -0.042 0.000 0.784 142 P CB 1.214 32.877 31.700 -0.062 0.000 0.913 143 V N 4.324 124.172 119.914 -0.109 0.000 2.577 143 V HA 0.267 4.386 4.120 -0.002 0.000 0.303 143 V C 0.051 176.005 176.094 -0.233 0.000 1.042 143 V CA -0.595 61.574 62.300 -0.218 0.000 0.872 143 V CB 1.764 33.639 31.823 0.087 0.000 0.998 143 V HN 0.457 nan 8.190 nan 0.000 0.423 144 Q N 4.239 123.846 119.800 -0.323 0.000 2.235 144 Q HA 0.654 4.993 4.340 -0.002 0.000 0.250 144 Q C -1.130 174.860 176.000 -0.017 0.000 0.909 144 Q CA -0.481 55.231 55.803 -0.151 0.000 0.910 144 Q CB 2.147 30.892 28.738 0.011 0.000 1.223 144 Q HN 0.584 nan 8.270 nan 0.000 0.432 145 L N 2.262 123.504 121.223 0.032 0.000 2.272 145 L HA 0.433 4.772 4.340 -0.002 0.000 0.289 145 L C -1.038 175.920 176.870 0.147 0.000 1.032 145 L CA -0.608 54.390 54.840 0.263 0.000 0.810 145 L CB 0.487 42.762 42.059 0.359 0.000 1.205 145 L HN 0.513 nan 8.230 nan 0.000 0.422 146 W N 3.977 125.361 121.300 0.141 0.000 2.478 146 W HA 0.627 5.286 4.660 -0.001 0.000 0.318 146 W C -0.368 176.275 176.519 0.207 0.000 1.062 146 W CA -0.629 56.784 57.345 0.114 0.000 1.210 146 W CB 1.867 31.335 29.460 0.014 0.000 1.325 146 W HN 0.193 nan 8.180 nan 0.000 0.496 147 V N -0.469 119.655 119.914 0.351 0.000 3.007 147 V HA 0.497 4.616 4.120 -0.002 0.000 0.311 147 V C -0.092 176.136 176.094 0.224 0.000 1.120 147 V CA -0.842 61.631 62.300 0.288 0.000 0.980 147 V CB 2.440 34.375 31.823 0.186 0.000 1.033 147 V HN 0.493 nan 8.190 nan 0.000 0.429 148 D N 1.123 121.634 120.400 0.184 0.000 2.240 148 D HA 0.143 4.782 4.640 -0.002 0.000 0.206 148 D C 0.722 177.081 176.300 0.098 0.000 0.963 148 D CA 1.121 55.197 54.000 0.127 0.000 0.863 148 D CB 0.588 41.440 40.800 0.085 0.000 0.973 148 D HN 0.628 nan 8.370 nan 0.000 0.501 149 S N -0.745 115.025 115.700 0.117 0.000 2.566 149 S HA 0.418 4.887 4.470 -0.002 0.000 0.298 149 S C -0.322 174.419 174.600 0.234 0.000 1.083 149 S CA -0.706 57.564 58.200 0.116 0.000 0.978 149 S CB 2.426 65.616 63.200 -0.017 0.000 1.073 149 S HN -0.126 nan 8.310 nan 0.000 0.491 150 T N 4.493 119.160 114.554 0.189 0.000 2.761 150 T HA 0.345 4.694 4.350 -0.002 0.000 0.296 150 T C -2.319 172.470 174.700 0.149 0.000 0.934 150 T CA -0.826 61.365 62.100 0.152 0.000 1.091 150 T CB 0.378 69.316 68.868 0.115 0.000 0.896 150 T HN 0.278 nan 8.240 nan 0.000 0.515 151 P HA 0.196 nan 4.420 nan 0.000 0.270 151 P C -2.217 174.983 177.300 -0.166 0.000 1.223 151 P CA -1.210 61.599 63.100 -0.485 0.000 0.785 151 P CB -0.187 30.990 31.700 -0.872 0.000 0.923 152 P HA 0.213 nan 4.420 nan 0.000 0.272 152 P C -2.563 174.716 177.300 -0.036 0.000 1.230 152 P CA -1.466 61.609 63.100 -0.042 0.000 0.788 152 P CB -0.803 30.878 31.700 -0.032 0.000 0.949 153 P HA 0.065 nan 4.420 nan 0.000 0.267 153 P C 1.019 178.313 177.300 -0.010 0.000 1.200 153 P CA 1.157 64.260 63.100 0.004 0.000 0.772 153 P CB -0.170 31.533 31.700 0.004 0.000 0.855 154 G N 0.812 109.610 108.800 -0.004 0.000 2.159 154 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.256 154 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.256 154 G C 0.360 175.244 174.900 -0.027 0.000 0.977 154 G CA 0.189 45.281 45.100 -0.014 0.000 0.652 154 G HN 0.630 nan 8.290 nan 0.000 0.531 155 T N 1.249 115.784 114.554 -0.032 0.000 2.926 155 T HA 0.508 4.857 4.350 -0.002 0.000 0.307 155 T C 0.777 175.469 174.700 -0.013 0.000 1.059 155 T CA 0.258 62.309 62.100 -0.082 0.000 1.122 155 T CB 0.757 69.496 68.868 -0.216 0.000 0.972 155 T HN 0.497 nan 8.240 nan 0.000 0.545 156 R N 0.898 121.367 120.500 -0.051 0.000 2.803 156 R HA 0.697 5.037 4.340 -0.002 0.000 0.276 156 R C -1.421 174.861 176.300 -0.029 0.000 0.978 156 R CA -0.959 55.129 56.100 -0.021 0.000 0.939 156 R CB 1.846 32.128 30.300 -0.029 0.000 1.179 156 R HN 0.327 nan 8.270 nan 0.000 0.472 157 V N 2.255 122.177 119.914 0.013 0.000 2.407 157 V HA 0.419 4.538 4.120 -0.002 0.000 0.291 157 V C -0.190 175.947 176.094 0.072 0.000 1.018 157 V CA -0.767 61.561 62.300 0.046 0.000 0.842 157 V CB 1.408 33.295 31.823 0.107 0.000 0.996 157 V HN 0.620 nan 8.190 nan 0.000 0.426 158 R N 3.389 123.932 120.500 0.072 0.000 2.460 158 R HA 0.839 5.178 4.340 -0.002 0.000 0.303 158 R C -0.551 175.805 176.300 0.093 0.000 0.968 158 R CA -0.311 55.830 56.100 0.070 0.000 0.889 158 R CB 1.772 32.093 30.300 0.036 0.000 1.123 158 R HN 0.804 nan 8.270 nan 0.000 0.455 159 A N 4.871 127.735 122.820 0.074 0.000 2.350 159 A HA 0.677 4.996 4.320 -0.002 0.000 0.324 159 A C -1.037 176.524 177.584 -0.038 0.000 1.118 159 A CA -0.796 51.228 52.037 -0.022 0.000 0.783 159 A CB 1.626 20.504 19.000 -0.204 0.000 1.236 159 A HN 0.806 nan 8.150 nan 0.000 0.457 160 M N 1.963 121.517 119.600 -0.076 0.000 2.421 160 M HA 0.646 5.125 4.480 -0.002 0.000 0.287 160 M C -1.155 175.072 176.300 -0.121 0.000 1.183 160 M CA -0.470 54.789 55.300 -0.069 0.000 0.916 160 M CB 2.002 34.574 32.600 -0.047 0.000 1.701 160 M HN 0.973 nan 8.290 nan 0.000 0.470 161 A N 4.668 127.411 122.820 -0.129 0.000 2.306 161 A HA 0.851 5.170 4.320 -0.002 0.000 0.314 161 A C -0.858 176.587 177.584 -0.231 0.000 1.164 161 A CA -0.723 51.205 52.037 -0.182 0.000 0.822 161 A CB 0.481 19.385 19.000 -0.161 0.000 1.130 161 A HN 0.908 nan 8.150 nan 0.000 0.496 162 I N -1.762 118.661 120.570 -0.246 0.000 2.828 162 I HA 0.646 4.815 4.170 -0.002 0.000 0.302 162 I C -1.294 174.655 176.117 -0.279 0.000 1.101 162 I CA -1.110 60.046 61.300 -0.240 0.000 1.031 162 I CB 1.511 39.441 38.000 -0.117 0.000 1.231 162 I HN 0.540 nan 8.210 nan 0.000 0.427 163 Y N 2.956 123.226 120.300 -0.051 0.000 2.511 163 Y HA 0.149 4.698 4.550 -0.002 0.000 0.332 163 Y C 1.467 177.337 175.900 -0.049 0.000 1.177 163 Y CA 0.045 58.115 58.100 -0.049 0.000 1.422 163 Y CB 0.839 39.277 38.460 -0.037 0.000 1.271 163 Y HN 0.670 nan 8.280 nan 0.000 0.550 164 K N 1.597 122.067 120.400 0.116 0.000 2.076 164 K HA -0.051 4.268 4.320 -0.002 0.000 0.204 164 K C -0.140 176.487 176.600 0.044 0.000 1.051 164 K CA 0.736 57.047 56.287 0.039 0.000 0.949 164 K CB 0.168 32.671 32.500 0.007 0.000 0.726 164 K HN 0.739 nan 8.250 nan 0.000 0.443 165 Q N 0.590 120.423 119.800 0.055 0.000 2.327 165 Q HA 0.083 4.422 4.340 -0.002 0.000 0.254 165 Q C 0.872 176.886 176.000 0.023 0.000 0.952 165 Q CA -0.396 55.421 55.803 0.023 0.000 0.884 165 Q CB 1.671 30.409 28.738 0.001 0.000 1.224 165 Q HN 0.096 nan 8.270 nan 0.000 0.422 166 S N 1.532 117.238 115.700 0.010 0.000 2.389 166 S HA -0.339 4.130 4.470 -0.002 0.000 0.231 166 S C 1.708 176.306 174.600 -0.004 0.000 1.052 166 S CA 1.927 60.131 58.200 0.006 0.000 1.053 166 S CB -0.166 63.034 63.200 0.000 0.000 0.886 166 S HN 0.710 nan 8.310 nan 0.000 0.456 167 Q N 0.455 120.243 119.800 -0.021 0.000 2.197 167 Q HA -0.086 4.253 4.340 -0.002 0.000 0.207 167 Q C 1.622 177.584 176.000 -0.063 0.000 0.984 167 Q CA 1.307 57.085 55.803 -0.041 0.000 0.869 167 Q CB 0.083 28.788 28.738 -0.056 0.000 0.906 167 Q HN 0.415 nan 8.270 nan 0.000 0.426 168 R N -1.323 119.136 120.500 -0.069 0.000 2.509 168 R HA 0.233 4.572 4.340 -0.002 0.000 0.297 168 R C 1.612 177.967 176.300 0.092 0.000 0.951 168 R CA -0.190 55.853 56.100 -0.095 0.000 1.103 168 R CB 0.182 30.196 30.300 -0.478 0.000 1.283 168 R HN 0.295 nan 8.270 nan 0.000 0.534 169 M N 1.066 120.719 119.600 0.089 0.000 2.202 169 M HA -0.145 4.334 4.480 -0.002 0.000 0.262 169 M C 1.626 177.980 176.300 0.091 0.000 1.063 169 M CA 2.017 57.381 55.300 0.107 0.000 1.097 169 M CB -0.010 32.623 32.600 0.054 0.000 1.382 169 M HN 0.107 nan 8.290 nan 0.000 0.413 170 T N -2.501 112.093 114.554 0.066 0.000 3.148 170 T HA 0.101 4.450 4.350 -0.002 0.000 0.253 170 T C 0.207 174.952 174.700 0.075 0.000 1.134 170 T CA -0.061 62.072 62.100 0.055 0.000 1.051 170 T CB -0.305 68.584 68.868 0.035 0.000 0.959 170 T HN 0.419 nan 8.240 nan 0.000 0.525 171 E N 1.214 121.488 120.200 0.123 0.000 2.216 171 E HA 0.471 4.820 4.350 -0.002 0.000 0.279 171 E C -0.718 175.985 176.600 0.172 0.000 0.997 171 E CA -0.879 55.607 56.400 0.144 0.000 0.817 171 E CB 2.077 31.859 29.700 0.136 0.000 1.096 171 E HN 0.044 nan 8.360 nan 0.000 0.393 172 V N 3.108 123.070 119.914 0.081 0.000 2.637 172 V HA -0.014 4.105 4.120 -0.002 0.000 0.296 172 V C 0.208 176.274 176.094 -0.046 0.000 1.046 172 V CA -0.319 61.960 62.300 -0.036 0.000 1.066 172 V CB 1.076 32.843 31.823 -0.094 0.000 0.968 172 V HN 0.432 nan 8.190 nan 0.000 0.483 173 V N 7.515 127.288 119.914 -0.234 0.000 2.427 173 V HA 0.366 4.485 4.120 -0.002 0.000 0.268 173 V C 0.473 176.452 176.094 -0.191 0.000 1.046 173 V CA -0.077 62.035 62.300 -0.313 0.000 0.970 173 V CB 0.231 31.724 31.823 -0.550 0.000 1.001 173 V HN 0.842 nan 8.190 nan 0.000 0.476 174 R N 3.174 123.651 120.500 -0.039 0.000 2.867 174 R HA 0.564 4.903 4.340 -0.002 0.000 0.268 174 R C -0.346 176.021 176.300 0.112 0.000 1.014 174 R CA -1.195 54.926 56.100 0.035 0.000 0.946 174 R CB 2.257 32.592 30.300 0.057 0.000 1.208 174 R HN 0.613 nan 8.270 nan 0.000 0.477 175 R N 0.908 121.500 120.500 0.153 0.000 2.623 175 R HA 0.034 4.373 4.340 -0.002 0.000 0.271 175 R C 0.227 176.617 176.300 0.150 0.000 1.043 175 R CA -0.115 56.078 56.100 0.155 0.000 1.083 175 R CB 0.283 30.674 30.300 0.151 0.000 0.974 175 R HN 0.769 nan 8.270 nan 0.000 0.436 176 C N 4.046 123.450 119.300 0.175 0.000 2.705 176 C HA 0.341 4.800 4.460 -0.002 0.000 0.382 176 C C -1.297 173.763 174.990 0.117 0.000 1.322 176 C CA -1.484 57.623 59.018 0.148 0.000 2.290 176 C CB 0.577 28.421 27.740 0.174 0.000 2.650 176 C HN 0.699 nan 8.230 nan 0.000 0.695 177 P HA -0.104 nan 4.420 nan 0.000 0.218 177 P C 1.420 178.757 177.300 0.062 0.000 1.149 177 P CA 1.937 65.077 63.100 0.067 0.000 0.817 177 P CB -0.300 31.433 31.700 0.055 0.000 0.785 178 H N -0.572 118.463 119.070 -0.058 0.000 2.293 178 H HA -0.137 4.418 4.556 -0.001 0.000 0.300 178 H C 1.730 176.961 175.328 -0.162 0.000 1.082 178 H CA 1.997 57.956 56.048 -0.149 0.000 1.308 178 H CB -0.921 28.684 29.762 -0.262 0.000 1.375 178 H HN 0.221 nan 8.280 nan 0.000 0.495 179 H N -0.655 118.327 119.070 -0.148 0.000 2.524 179 H HA -0.000 4.554 4.556 -0.002 0.000 0.282 179 H C 2.218 177.482 175.328 -0.107 0.000 1.016 179 H CA 0.806 56.731 56.048 -0.206 0.000 1.270 179 H CB 0.277 30.003 29.762 -0.059 0.000 1.394 179 H HN 0.562 nan 8.280 nan 0.000 0.568 180 E N 1.364 121.589 120.200 0.041 0.000 2.047 180 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 180 E C 2.297 178.890 176.600 -0.012 0.000 0.987 180 E CA 0.723 57.140 56.400 0.029 0.000 0.799 180 E CB 0.122 29.851 29.700 0.048 0.000 0.752 180 E HN 0.367 nan 8.360 nan 0.000 0.449 181 R N -0.047 120.432 120.500 -0.036 0.000 2.075 181 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 181 R C 2.414 178.679 176.300 -0.059 0.000 1.126 181 R CA 1.565 57.644 56.100 -0.035 0.000 0.963 181 R CB -0.559 29.735 30.300 -0.011 0.000 0.858 181 R HN 0.269 nan 8.270 nan 0.000 0.435 182 C N 0.751 119.970 119.300 -0.135 0.000 2.403 182 C HA -0.067 4.392 4.460 -0.002 0.000 0.279 182 C C 1.971 176.934 174.990 -0.045 0.000 1.269 182 C CA 0.563 59.510 59.018 -0.118 0.000 1.774 182 C CB -0.963 26.666 27.740 -0.184 0.000 1.993 182 C HN 0.566 nan 8.230 nan 0.000 0.496 188 L N 0.633 121.796 121.223 -0.101 0.000 2.408 188 L HA 0.675 5.014 4.340 -0.002 0.000 0.215 188 L C 1.801 178.426 176.870 -0.408 0.000 1.081 188 L CA 1.409 56.181 54.840 -0.115 0.000 0.840 188 L CB -0.308 41.785 42.059 0.057 0.000 1.002 188 L HN 0.876 nan 8.230 nan 0.000 0.468 189 A N 1.038 123.478 122.820 -0.633 0.000 2.450 189 A HA 0.478 4.797 4.320 -0.002 0.000 0.255 189 A C -2.228 174.925 177.584 -0.718 0.000 1.096 189 A CA -0.940 50.334 52.037 -1.271 0.000 0.778 189 A CB -0.790 17.706 19.000 -0.839 0.000 1.031 189 A HN 0.180 nan 8.150 nan 0.000 0.494 190 P HA 0.128 nan 4.420 nan 0.000 0.269 190 P C -1.870 175.284 177.300 -0.244 0.000 1.209 190 P CA -1.048 61.803 63.100 -0.417 0.000 0.776 190 P CB 0.304 31.740 31.700 -0.439 0.000 0.876 191 P HA -0.083 nan 4.420 nan 0.000 0.233 191 P C 0.913 178.229 177.300 0.026 0.000 1.167 191 P CA 1.296 64.366 63.100 -0.051 0.000 0.770 191 P CB 0.241 31.920 31.700 -0.035 0.000 0.837 192 Q N -1.395 118.444 119.800 0.064 0.000 2.424 192 Q HA -0.006 4.333 4.340 -0.002 0.000 0.204 192 Q C 0.567 176.709 176.000 0.238 0.000 0.933 192 Q CA 0.208 56.107 55.803 0.161 0.000 0.929 192 Q CB -0.092 28.771 28.738 0.207 0.000 1.037 192 Q HN 0.571 nan 8.270 nan 0.000 0.511 193 H N 0.722 119.761 119.070 -0.052 0.000 2.848 193 H HA -0.028 4.527 4.556 -0.001 0.000 0.317 193 H C 0.965 176.348 175.328 0.091 0.000 1.046 193 H CA -0.391 55.677 56.048 0.034 0.000 1.470 193 H CB 1.528 31.241 29.762 -0.082 0.000 1.483 193 H HN 0.093 nan 8.280 nan 0.000 0.548 194 L N 5.050 126.394 121.223 0.202 0.000 2.072 194 L HA 0.071 4.410 4.340 -0.002 0.000 0.205 194 L C 0.513 177.442 176.870 0.099 0.000 1.079 194 L CA 1.498 56.422 54.840 0.141 0.000 0.752 194 L CB 0.184 42.313 42.059 0.117 0.000 0.906 194 L HN 0.475 nan 8.230 nan 0.000 0.436 195 I N 0.853 121.478 120.570 0.092 0.000 2.336 195 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 195 I C 0.106 176.343 176.117 0.199 0.000 0.991 195 I CA -0.362 60.924 61.300 -0.023 0.000 1.227 195 I CB 1.021 38.942 38.000 -0.131 0.000 1.366 195 I HN 0.065 nan 8.210 nan 0.000 0.466 196 R N 4.254 124.852 120.500 0.164 0.000 2.832 196 R HA 0.766 5.105 4.340 -0.002 0.000 0.271 196 R C -1.243 175.199 176.300 0.237 0.000 0.996 196 R CA -0.932 55.347 56.100 0.297 0.000 0.977 196 R CB 2.773 33.166 30.300 0.153 0.000 1.168 196 R HN 0.320 nan 8.270 nan 0.000 0.482 197 V N 2.073 122.112 119.914 0.208 0.000 2.513 197 V HA 0.284 4.403 4.120 -0.002 0.000 0.299 197 V C -0.254 175.862 176.094 0.037 0.000 1.035 197 V CA -0.651 61.667 62.300 0.032 0.000 0.889 197 V CB 1.878 33.645 31.823 -0.093 0.000 0.988 197 V HN 0.725 nan 8.190 nan 0.000 0.440 198 E N 2.129 122.333 120.200 0.006 0.000 2.222 198 E HA 0.620 4.969 4.350 -0.002 0.000 0.267 198 E C 0.744 177.322 176.600 -0.037 0.000 0.963 198 E CA -0.120 56.276 56.400 -0.006 0.000 0.837 198 E CB 1.685 31.375 29.700 -0.017 0.000 1.183 198 E HN 1.006 nan 8.360 nan 0.000 0.403 199 G N 1.933 110.698 108.800 -0.058 0.000 2.137 199 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.237 199 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.237 199 G C -0.259 174.612 174.900 -0.049 0.000 1.002 199 G CA 0.088 45.142 45.100 -0.077 0.000 0.702 199 G HN 0.455 nan 8.290 nan 0.000 0.515 200 N N -0.616 118.057 118.700 -0.045 0.000 2.287 200 N HA 0.462 5.201 4.740 -0.002 0.000 0.289 200 N C 0.967 176.452 175.510 -0.042 0.000 1.066 200 N CA -0.727 52.292 53.050 -0.052 0.000 0.841 200 N CB 1.555 39.999 38.487 -0.072 0.000 1.599 200 N HN -0.006 nan 8.380 nan 0.000 0.476 201 L N 1.787 122.985 121.223 -0.043 0.000 2.592 201 L HA 0.307 4.646 4.340 -0.002 0.000 0.227 201 L C 0.940 177.791 176.870 -0.032 0.000 1.127 201 L CA 0.289 55.110 54.840 -0.032 0.000 0.884 201 L CB 0.120 42.160 42.059 -0.032 0.000 1.065 201 L HN 0.207 nan 8.230 nan 0.000 0.457 202 R N 0.362 120.836 120.500 -0.044 0.000 2.772 202 R HA 0.310 4.649 4.340 -0.002 0.000 0.358 202 R C -0.689 175.572 176.300 -0.066 0.000 1.143 202 R CA -0.198 55.875 56.100 -0.045 0.000 1.153 202 R CB 0.607 30.879 30.300 -0.047 0.000 1.329 202 R HN -0.084 nan 8.270 nan 0.000 0.615 203 V N 1.337 121.205 119.914 -0.076 0.000 2.637 203 V HA 0.124 4.243 4.120 -0.002 0.000 0.296 203 V C 0.665 176.659 176.094 -0.166 0.000 1.046 203 V CA 0.124 62.327 62.300 -0.161 0.000 1.066 203 V CB 1.220 32.942 31.823 -0.168 0.000 0.968 203 V HN 0.239 nan 8.190 nan 0.000 0.483 204 E N 2.913 122.969 120.200 -0.241 0.000 2.210 204 E HA 0.447 4.796 4.350 -0.002 0.000 0.266 204 E C -1.733 174.675 176.600 -0.319 0.000 0.883 204 E CA -0.629 55.672 56.400 -0.165 0.000 0.761 204 E CB 2.015 31.668 29.700 -0.078 0.000 1.156 204 E HN 0.616 nan 8.360 nan 0.000 0.412 205 Y N 2.259 122.539 120.300 -0.034 0.000 2.326 205 Y HA 0.363 4.912 4.550 -0.002 0.000 0.337 205 Y C -0.052 175.866 175.900 0.031 0.000 1.023 205 Y CA -0.515 57.560 58.100 -0.041 0.000 1.143 205 Y CB 0.806 39.081 38.460 -0.310 0.000 1.183 205 Y HN 0.254 nan 8.280 nan 0.000 0.485 206 L N 3.653 125.047 121.223 0.285 0.000 2.346 206 L HA 0.518 4.858 4.340 -0.002 0.000 0.274 206 L C -1.146 175.893 176.870 0.282 0.000 1.007 206 L CA -0.807 54.159 54.840 0.210 0.000 0.818 206 L CB 1.921 44.053 42.059 0.123 0.000 1.284 206 L HN 0.530 nan 8.230 nan 0.000 0.424 207 D N 0.997 121.531 120.400 0.223 0.000 2.471 207 D HA 0.140 4.779 4.640 -0.002 0.000 0.245 207 D C -0.703 175.698 176.300 0.169 0.000 1.116 207 D CA -0.363 53.792 54.000 0.259 0.000 0.853 207 D CB 1.488 42.449 40.800 0.268 0.000 1.123 207 D HN 0.325 nan 8.370 nan 0.000 0.540 208 D N 1.678 122.148 120.400 0.118 0.000 2.450 208 D HA -0.029 4.611 4.640 -0.002 0.000 0.247 208 D C 1.327 177.595 176.300 -0.054 0.000 1.162 208 D CA -0.005 54.002 54.000 0.011 0.000 0.879 208 D CB 0.917 41.690 40.800 -0.045 0.000 1.163 208 D HN 0.511 nan 8.370 nan 0.000 0.472 209 R N 3.252 123.721 120.500 -0.052 0.000 2.189 209 R HA -0.070 4.269 4.340 -0.002 0.000 0.223 209 R C 0.870 177.002 176.300 -0.281 0.000 1.092 209 R CA 0.771 56.834 56.100 -0.062 0.000 0.989 209 R CB 0.037 30.337 30.300 -0.000 0.000 0.876 209 R HN 0.307 nan 8.270 nan 0.000 0.457 210 N N 0.428 118.911 118.700 -0.362 0.000 2.428 210 N HA -0.062 4.677 4.740 -0.002 0.000 0.181 210 N C 1.612 176.666 175.510 -0.760 0.000 1.028 210 N CA 1.850 54.627 53.050 -0.455 0.000 0.877 210 N CB 0.216 38.568 38.487 -0.225 0.000 1.064 210 N HN 0.432 nan 8.380 nan 0.000 0.434 211 T N -2.256 111.962 114.554 -0.560 0.000 3.057 211 T HA 0.116 4.465 4.350 -0.002 0.000 0.254 211 T C 0.435 174.911 174.700 -0.374 0.000 1.094 211 T CA -0.010 61.836 62.100 -0.424 0.000 1.088 211 T CB -0.203 68.561 68.868 -0.173 0.000 0.934 211 T HN 0.099 nan 8.240 nan 0.000 0.497 212 F N 0.202 120.161 119.950 0.015 0.000 2.871 212 F HA -0.178 4.348 4.527 -0.002 0.000 0.326 212 F C 0.587 176.375 175.800 -0.020 0.000 0.675 212 F CA -0.145 57.869 58.000 0.023 0.000 1.188 212 F CB -2.409 36.596 39.000 0.009 0.000 1.567 212 F HN 0.260 nan 8.300 nan 0.000 0.325 213 R N 0.416 120.936 120.500 0.035 0.000 2.490 213 R HA 0.387 4.726 4.340 -0.002 0.000 0.280 213 R C 0.239 176.578 176.300 0.063 0.000 1.077 213 R CA -0.288 55.786 56.100 -0.043 0.000 1.065 213 R CB 0.441 30.709 30.300 -0.054 0.000 1.003 213 R HN 0.394 nan 8.270 nan 0.000 0.470 214 H N -0.043 118.954 119.070 -0.122 0.000 2.481 214 H HA 0.300 4.856 4.556 -0.001 0.000 0.339 214 H C 0.028 175.292 175.328 -0.106 0.000 1.131 214 H CA -0.614 55.288 56.048 -0.243 0.000 1.301 214 H CB 1.508 30.835 29.762 -0.724 0.000 1.476 214 H HN 0.657 nan 8.280 nan 0.000 0.529 215 S N 1.297 117.092 115.700 0.159 0.000 2.625 215 S HA 0.526 4.995 4.470 -0.002 0.000 0.271 215 S C -1.281 173.424 174.600 0.174 0.000 1.161 215 S CA -0.938 57.335 58.200 0.122 0.000 0.820 215 S CB 1.936 65.174 63.200 0.064 0.000 1.137 215 S HN 0.442 nan 8.310 nan 0.000 0.470 216 V N 0.904 120.864 119.914 0.077 0.000 2.686 216 V HA 0.823 4.942 4.120 -0.002 0.000 0.306 216 V C -1.580 174.477 176.094 -0.063 0.000 1.065 216 V CA -0.416 61.829 62.300 -0.093 0.000 0.894 216 V CB 1.559 33.300 31.823 -0.137 0.000 1.004 216 V HN 0.997 nan 8.190 nan 0.000 0.424 217 V N 6.532 126.366 119.914 -0.134 0.000 2.735 217 V HA 0.792 4.911 4.120 -0.002 0.000 0.310 217 V C -0.374 175.666 176.094 -0.091 0.000 1.061 217 V CA -0.241 62.024 62.300 -0.058 0.000 0.913 217 V CB 2.099 33.896 31.823 -0.044 0.000 1.005 217 V HN 1.079 nan 8.190 nan 0.000 0.428 218 V N 2.168 122.054 119.914 -0.046 0.000 2.962 218 V HA 0.756 4.875 4.120 -0.002 0.000 0.313 218 V C -2.969 173.103 176.094 -0.036 0.000 1.099 218 V CA -2.997 59.266 62.300 -0.062 0.000 0.971 218 V CB 2.022 33.796 31.823 -0.081 0.000 1.028 218 V HN 0.666 nan 8.190 nan 0.000 0.430 219 P HA 0.136 nan 4.420 nan 0.000 0.268 219 P C -1.133 176.148 177.300 -0.032 0.000 1.205 219 P CA 0.261 63.343 63.100 -0.031 0.000 0.771 219 P CB -0.013 31.657 31.700 -0.050 0.000 0.858 220 Y N 2.983 123.224 120.300 -0.098 0.000 2.465 220 Y HA 0.096 4.645 4.550 -0.001 0.000 0.331 220 Y C 0.284 176.126 175.900 -0.097 0.000 1.102 220 Y CA 0.458 58.490 58.100 -0.113 0.000 1.358 220 Y CB 0.301 38.668 38.460 -0.156 0.000 1.213 220 Y HN 0.368 nan 8.280 nan 0.000 0.525 221 E N 8.855 128.508 120.200 -0.911 0.000 2.187 221 E HA 0.302 4.651 4.350 -0.002 0.000 0.268 221 E C -2.512 173.497 176.600 -0.985 0.000 0.896 221 E CA -2.432 53.552 56.400 -0.693 0.000 0.766 221 E CB 1.469 30.942 29.700 -0.379 0.000 1.142 221 E HN 0.475 nan 8.360 nan 0.000 0.408 222 P HA 0.132 nan 4.420 nan 0.000 0.272 222 P C -2.542 174.624 177.300 -0.223 0.000 1.230 222 P CA -1.333 61.611 63.100 -0.260 0.000 0.788 222 P CB -0.248 31.449 31.700 -0.005 0.000 0.949 223 P HA 0.008 nan 4.420 nan 0.000 0.268 223 P C 0.024 177.248 177.300 -0.127 0.000 1.208 223 P CA 0.181 63.181 63.100 -0.168 0.000 0.777 223 P CB 0.125 31.723 31.700 -0.171 0.000 0.875 224 E N 0.440 120.567 120.200 -0.122 0.000 2.415 224 E HA 0.008 4.357 4.350 -0.002 0.000 0.262 224 E C -0.061 176.495 176.600 -0.073 0.000 1.038 224 E CA -0.617 55.730 56.400 -0.089 0.000 0.921 224 E CB 0.199 29.852 29.700 -0.079 0.000 0.950 224 E HN 0.114 nan 8.360 nan 0.000 0.438 225 V N 2.938 122.820 119.914 -0.054 0.000 3.494 225 V HA -0.002 4.117 4.120 -0.002 0.000 0.272 225 V C 1.076 177.149 176.094 -0.035 0.000 1.233 225 V CA 1.318 63.594 62.300 -0.040 0.000 1.205 225 V CB -1.263 30.543 31.823 -0.029 0.000 0.958 225 V HN 0.857 nan 8.190 nan 0.000 0.495 226 G N -1.294 107.480 108.800 -0.043 0.000 2.798 226 G HA2 0.034 3.993 3.960 -0.002 0.000 0.202 226 G HA3 0.034 3.993 3.960 -0.002 0.000 0.202 226 G C 0.600 175.468 174.900 -0.054 0.000 1.149 226 G CA 0.538 45.616 45.100 -0.036 0.000 0.713 226 G HN 0.362 nan 8.290 nan 0.000 0.749 227 S N 0.851 116.504 115.700 -0.077 0.000 2.574 227 S HA -0.028 4.441 4.470 -0.002 0.000 0.302 227 S C 0.631 175.132 174.600 -0.166 0.000 1.270 227 S CA 0.462 58.587 58.200 -0.125 0.000 1.040 227 S CB 0.324 63.433 63.200 -0.152 0.000 0.767 227 S HN 0.329 nan 8.310 nan 0.000 0.494 228 D N 0.920 121.162 120.400 -0.263 0.000 2.369 228 D HA 0.200 4.839 4.640 -0.002 0.000 0.211 228 D C 0.417 176.259 176.300 -0.763 0.000 1.077 228 D CA 0.332 54.109 54.000 -0.372 0.000 0.842 228 D CB -0.190 40.451 40.800 -0.266 0.000 0.947 228 D HN 0.605 nan 8.370 nan 0.000 0.509 229 C N -1.820 117.023 119.300 -0.762 0.000 3.291 229 C HA 0.756 5.215 4.460 -0.002 0.000 0.316 229 C C -0.377 174.343 174.990 -0.450 0.000 1.391 229 C CA -0.717 57.797 59.018 -0.841 0.000 1.394 229 C CB 1.578 28.371 27.740 -1.578 0.000 1.744 229 C HN -0.044 nan 8.230 nan 0.000 0.461 230 T N 1.882 116.235 114.554 -0.336 0.000 2.807 230 T HA 0.647 4.996 4.350 -0.002 0.000 0.279 230 T C -0.248 174.323 174.700 -0.215 0.000 0.993 230 T CA 0.021 61.971 62.100 -0.249 0.000 0.970 230 T CB 1.491 70.206 68.868 -0.255 0.000 0.950 230 T HN 0.874 nan 8.240 nan 0.000 0.441 231 T N 4.356 118.780 114.554 -0.217 0.000 2.824 231 T HA 0.571 4.920 4.350 -0.002 0.000 0.280 231 T C -0.258 174.249 174.700 -0.322 0.000 0.995 231 T CA -0.673 61.266 62.100 -0.268 0.000 1.009 231 T CB 0.551 69.244 68.868 -0.291 0.000 0.955 231 T HN 0.297 nan 8.240 nan 0.000 0.452 232 I N 2.651 123.001 120.570 -0.366 0.000 2.530 232 I HA 0.334 4.503 4.170 -0.002 0.000 0.297 232 I C -0.257 175.495 176.117 -0.610 0.000 1.011 232 I CA -0.929 60.110 61.300 -0.434 0.000 1.107 232 I CB 1.595 39.343 38.000 -0.419 0.000 1.285 232 I HN 0.704 nan 8.210 nan 0.000 0.436 233 H N 5.419 124.278 119.070 -0.351 0.000 2.623 233 H HA 0.454 5.010 4.556 0.000 0.000 0.299 233 H C -1.002 174.161 175.328 -0.274 0.000 1.052 233 H CA -0.139 55.784 56.048 -0.209 0.000 1.231 233 H CB 0.617 30.313 29.762 -0.109 0.000 1.389 233 H HN 0.289 nan 8.280 nan 0.000 0.469 234 Y N 1.400 121.771 120.300 0.118 0.000 2.432 234 Y HA 0.335 4.884 4.550 -0.001 0.000 0.322 234 Y C 0.378 176.295 175.900 0.028 0.000 1.246 234 Y CA -0.690 57.430 58.100 0.034 0.000 1.268 234 Y CB 1.198 39.649 38.460 -0.015 0.000 1.276 234 Y HN 0.602 nan 8.280 nan 0.000 0.499 235 N N -0.215 118.545 118.700 0.099 0.000 2.229 235 N HA 0.421 5.161 4.740 -0.002 0.000 0.298 235 N C -2.121 173.296 175.510 -0.155 0.000 1.114 235 N CA -0.865 52.227 53.050 0.071 0.000 0.776 235 N CB 1.772 40.312 38.487 0.087 0.000 1.501 235 N HN 0.372 nan 8.380 nan 0.000 0.474 236 Y N 1.225 121.603 120.300 0.130 0.000 2.335 236 Y HA 0.311 4.861 4.550 -0.001 0.000 0.338 236 Y C 0.677 176.596 175.900 0.033 0.000 0.977 236 Y CA -0.842 57.308 58.100 0.084 0.000 1.114 236 Y CB 1.360 39.860 38.460 0.066 0.000 1.182 236 Y HN 0.439 nan 8.280 nan 0.000 0.463 237 M N 1.260 120.931 119.600 0.119 0.000 2.495 237 M HA 0.175 4.654 4.480 -0.002 0.000 0.237 237 M C -0.401 175.831 176.300 -0.113 0.000 1.131 237 M CA 0.294 55.600 55.300 0.009 0.000 1.032 237 M CB -0.759 31.848 32.600 0.012 0.000 1.513 237 M HN 0.489 nan 8.290 nan 0.000 0.488 238 C N 0.242 119.538 119.300 -0.006 0.000 2.889 238 C HA 0.441 4.901 4.460 -0.002 0.000 0.307 238 C C 0.453 175.466 174.990 0.039 0.000 1.251 238 C CA -1.284 57.720 59.018 -0.023 0.000 1.593 238 C CB 1.702 29.525 27.740 0.138 0.000 2.104 238 C HN 0.434 nan 8.230 nan 0.000 0.476 239 N N 0.441 119.178 118.700 0.061 0.000 2.444 239 N HA 0.125 4.864 4.740 -0.002 0.000 0.255 239 N C 0.940 176.498 175.510 0.081 0.000 1.255 239 N CA -0.131 52.963 53.050 0.074 0.000 0.933 239 N CB 0.633 39.177 38.487 0.095 0.000 1.143 239 N HN 0.622 nan 8.380 nan 0.000 0.453 240 S N -0.075 115.653 115.700 0.047 0.000 2.400 240 S HA -0.170 4.299 4.470 -0.002 0.000 0.232 240 S C 1.771 176.413 174.600 0.070 0.000 1.025 240 S CA 1.363 59.591 58.200 0.046 0.000 0.993 240 S CB -0.281 62.922 63.200 0.006 0.000 0.808 240 S HN 0.757 nan 8.310 nan 0.000 0.478 241 S N -0.239 115.503 115.700 0.069 0.000 2.607 241 S HA 0.071 4.540 4.470 -0.002 0.000 0.224 241 S C 0.647 175.296 174.600 0.082 0.000 0.969 241 S CA -0.282 57.958 58.200 0.066 0.000 0.927 241 S CB -0.911 62.325 63.200 0.059 0.000 0.772 241 S HN 0.395 nan 8.310 nan 0.000 0.533 242 C N 3.621 122.991 119.300 0.117 0.000 2.592 242 C HA 0.221 4.680 4.460 -0.002 0.000 0.408 242 C C 0.919 175.970 174.990 0.101 0.000 1.436 242 C CA -0.493 58.610 59.018 0.142 0.000 1.595 242 C CB -1.445 26.425 27.740 0.218 0.000 2.487 242 C HN 0.754 nan 8.230 nan 0.000 0.610 243 M N 4.395 124.038 119.600 0.071 0.000 2.248 243 M HA 0.363 4.842 4.480 -0.002 0.000 0.345 243 M C 1.255 177.587 176.300 0.054 0.000 1.243 243 M CA 1.858 57.184 55.300 0.044 0.000 1.090 243 M CB 0.196 32.808 32.600 0.020 0.000 1.683 243 M HN 1.021 nan 8.290 nan 0.000 0.450 244 G N 2.704 111.529 108.800 0.042 0.000 2.179 244 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 0.135 175.079 174.900 0.075 0.000 0.977 244 G CA 0.322 45.451 45.100 0.048 0.000 0.641 244 G HN 1.222 nan 8.290 nan 0.000 0.533 245 G N -1.178 107.681 108.800 0.097 0.000 3.259 245 G HA2 0.544 4.503 3.960 -0.002 0.000 0.193 245 G HA3 0.544 4.503 3.960 -0.002 0.000 0.193 245 G C 1.263 176.265 174.900 0.171 0.000 1.457 245 G CA 0.449 45.634 45.100 0.141 0.000 0.771 245 G HN 0.214 nan 8.290 nan 0.000 0.765 246 M N 0.049 119.772 119.600 0.205 0.000 2.213 246 M HA 0.007 4.486 4.480 -0.002 0.000 0.263 246 M C 1.211 177.577 176.300 0.109 0.000 1.062 246 M CA 1.333 56.792 55.300 0.264 0.000 1.105 246 M CB -0.231 32.512 32.600 0.239 0.000 1.385 246 M HN 0.501 nan 8.290 nan 0.000 0.417 247 N N 1.161 119.907 118.700 0.077 0.000 2.721 247 N HA -0.234 4.506 4.740 -0.002 0.000 0.249 247 N C -0.377 175.138 175.510 0.008 0.000 1.072 247 N CA 1.240 54.307 53.050 0.028 0.000 0.710 247 N CB -0.612 37.871 38.487 -0.007 0.000 0.993 247 N HN 0.553 nan 8.380 nan 0.000 0.547 248 R N -3.841 116.678 120.500 0.032 0.000 3.728 248 R HA -0.159 4.180 4.340 -0.002 0.000 0.478 248 R C -0.731 175.577 176.300 0.014 0.000 0.932 248 R CA 1.150 57.263 56.100 0.022 0.000 1.317 248 R CB -2.241 28.064 30.300 0.009 0.000 1.987 248 R HN 0.338 nan 8.270 nan 0.000 0.509 249 S N 2.217 117.924 115.700 0.012 0.000 2.505 249 S HA 0.284 4.753 4.470 -0.002 0.000 0.276 249 S C -2.061 172.610 174.600 0.119 0.000 1.274 249 S CA -0.851 57.358 58.200 0.014 0.000 1.053 249 S CB 1.149 64.251 63.200 -0.163 0.000 0.919 249 S HN -0.028 nan 8.310 nan 0.000 0.490 250 P HA 0.230 nan 4.420 nan 0.000 0.268 250 P C -0.371 176.977 177.300 0.080 0.000 1.205 250 P CA -0.279 62.841 63.100 0.032 0.000 0.771 250 P CB 0.300 31.990 31.700 -0.017 0.000 0.858 251 I N -0.469 120.079 120.570 -0.036 0.000 2.750 251 I HA 0.566 4.735 4.170 -0.002 0.000 0.308 251 I C -0.934 175.078 176.117 -0.175 0.000 1.016 251 I CA -1.239 59.989 61.300 -0.121 0.000 1.098 251 I CB 1.537 39.411 38.000 -0.209 0.000 1.279 251 I HN 0.031 nan 8.210 nan 0.000 0.454 252 L N 2.592 123.699 121.223 -0.194 0.000 2.325 252 L HA 0.509 4.848 4.340 -0.002 0.000 0.278 252 L C -0.210 176.454 176.870 -0.342 0.000 1.023 252 L CA -0.554 54.135 54.840 -0.252 0.000 0.811 252 L CB 1.972 43.931 42.059 -0.167 0.000 1.249 252 L HN 0.673 nan 8.230 nan 0.000 0.431 253 T N 3.634 117.827 114.554 -0.602 0.000 2.767 253 T HA 0.546 4.895 4.350 -0.002 0.000 0.284 253 T C -0.067 174.351 174.700 -0.469 0.000 0.973 253 T CA -0.218 61.525 62.100 -0.595 0.000 0.996 253 T CB 0.833 69.117 68.868 -0.973 0.000 0.927 253 T HN 0.255 nan 8.240 nan 0.000 0.456 254 I N 4.454 124.892 120.570 -0.220 0.000 2.354 254 I HA 0.386 4.555 4.170 -0.002 0.000 0.292 254 I C -0.428 175.692 176.117 0.005 0.000 0.989 254 I CA -0.827 60.429 61.300 -0.074 0.000 1.188 254 I CB 1.159 39.133 38.000 -0.042 0.000 1.342 254 I HN 0.328 nan 8.210 nan 0.000 0.457 255 I N 5.732 126.377 120.570 0.125 0.000 2.362 255 I HA 0.314 4.483 4.170 -0.002 0.000 0.289 255 I C 0.214 176.521 176.117 0.317 0.000 0.994 255 I CA -0.353 61.088 61.300 0.235 0.000 1.158 255 I CB 1.524 39.749 38.000 0.375 0.000 1.315 255 I HN 0.537 nan 8.210 nan 0.000 0.451 256 T N 4.150 118.830 114.554 0.210 0.000 2.856 256 T HA 0.650 4.999 4.350 -0.002 0.000 0.283 256 T C -0.574 174.129 174.700 0.005 0.000 1.008 256 T CA -0.774 61.422 62.100 0.160 0.000 0.997 256 T CB 2.332 71.253 68.868 0.089 0.000 0.992 256 T HN 0.242 nan 8.240 nan 0.000 0.454 257 L N 2.201 123.319 121.223 -0.175 0.000 2.264 257 L HA 0.562 4.901 4.340 -0.002 0.000 0.289 257 L C -0.338 176.395 176.870 -0.227 0.000 1.044 257 L CA -0.050 54.551 54.840 -0.398 0.000 0.807 257 L CB 0.703 42.247 42.059 -0.858 0.000 1.192 257 L HN 0.808 nan 8.230 nan 0.000 0.425 258 E N 2.134 122.226 120.200 -0.180 0.000 2.293 258 E HA 0.334 4.683 4.350 -0.002 0.000 0.270 258 E C -1.269 175.249 176.600 -0.136 0.000 0.879 258 E CA -0.890 55.441 56.400 -0.115 0.000 0.756 258 E CB 1.751 31.415 29.700 -0.061 0.000 1.208 258 E HN 0.669 nan 8.360 nan 0.000 0.428 259 D N 0.351 120.682 120.400 -0.115 0.000 2.433 259 D HA -0.029 4.610 4.640 -0.002 0.000 0.255 259 D C 1.042 177.304 176.300 -0.063 0.000 1.226 259 D CA -0.356 53.580 54.000 -0.107 0.000 1.015 259 D CB 0.624 41.370 40.800 -0.090 0.000 1.091 259 D HN 0.339 nan 8.370 nan 0.000 0.527 260 S N -0.789 114.881 115.700 -0.050 0.000 2.447 260 S HA -0.142 4.327 4.470 -0.002 0.000 0.233 260 S C 1.574 176.160 174.600 -0.024 0.000 1.006 260 S CA 0.870 59.050 58.200 -0.032 0.000 0.957 260 S CB -0.666 62.519 63.200 -0.026 0.000 0.773 260 S HN 0.387 nan 8.310 nan 0.000 0.507 261 S N 0.554 116.241 115.700 -0.022 0.000 2.522 261 S HA 0.396 4.866 4.470 -0.002 0.000 0.227 261 S C 1.538 176.129 174.600 -0.015 0.000 0.986 261 S CA 0.533 58.724 58.200 -0.014 0.000 0.929 261 S CB -0.143 63.052 63.200 -0.009 0.000 0.769 261 S HN 1.123 nan 8.310 nan 0.000 0.529 262 G N 1.550 110.338 108.800 -0.021 0.000 2.179 262 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.220 262 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.220 262 G C -0.249 174.641 174.900 -0.018 0.000 0.990 262 G CA -0.505 44.584 45.100 -0.020 0.000 0.646 262 G HN 0.514 nan 8.290 nan 0.000 0.517 263 N N 0.162 118.853 118.700 -0.015 0.000 2.458 263 N HA 0.418 5.157 4.740 -0.002 0.000 0.258 263 N C 0.073 175.580 175.510 -0.004 0.000 1.219 263 N CA -0.251 52.797 53.050 -0.003 0.000 0.902 263 N CB 1.045 39.540 38.487 0.015 0.000 1.076 263 N HN 0.307 nan 8.380 nan 0.000 0.455 264 L N 3.574 124.805 121.223 0.012 0.000 2.315 264 L HA 0.165 4.504 4.340 -0.002 0.000 0.283 264 L C 0.186 177.127 176.870 0.119 0.000 1.089 264 L CA 0.382 55.245 54.840 0.039 0.000 0.833 264 L CB 0.245 42.315 42.059 0.018 0.000 1.170 264 L HN 0.666 nan 8.230 nan 0.000 0.442 265 L N 4.569 125.839 121.223 0.078 0.000 2.357 265 L HA 0.454 4.793 4.340 -0.002 0.000 0.211 265 L C 1.004 177.999 176.870 0.209 0.000 1.075 265 L CA 0.425 55.333 54.840 0.113 0.000 0.830 265 L CB -0.240 41.698 42.059 -0.201 0.000 0.996 265 L HN 0.783 nan 8.230 nan 0.000 0.467 266 G N -0.055 108.849 108.800 0.174 0.000 2.673 266 G HA2 0.567 4.526 3.960 -0.002 0.000 0.292 266 G HA3 0.567 4.526 3.960 -0.002 0.000 0.292 266 G C -1.816 173.359 174.900 0.459 0.000 1.450 266 G CA -0.500 44.807 45.100 0.346 0.000 0.837 266 G HN -0.071 nan 8.290 nan 0.000 0.505 267 R N 0.466 121.278 120.500 0.519 0.000 2.548 267 R HA 0.540 4.879 4.340 -0.002 0.000 0.280 267 R C -1.454 175.007 176.300 0.268 0.000 1.061 267 R CA -0.660 55.678 56.100 0.396 0.000 0.915 267 R CB 1.581 32.045 30.300 0.273 0.000 1.210 267 R HN 0.635 nan 8.270 nan 0.000 0.442 268 N N 0.108 118.926 118.700 0.198 0.000 2.455 268 N HA 0.511 5.250 4.740 -0.002 0.000 0.278 268 N C -1.844 173.747 175.510 0.135 0.000 1.291 268 N CA -0.578 52.512 53.050 0.067 0.000 0.780 268 N CB 2.379 40.772 38.487 -0.157 0.000 1.520 268 N HN 0.654 nan 8.380 nan 0.000 0.486 269 S N -0.276 115.515 115.700 0.150 0.000 2.607 269 S HA 0.825 5.294 4.470 -0.002 0.000 0.273 269 S C -1.582 173.175 174.600 0.262 0.000 1.148 269 S CA -0.919 57.355 58.200 0.123 0.000 0.833 269 S CB 1.089 64.294 63.200 0.008 0.000 1.130 269 S HN 0.514 nan 8.310 nan 0.000 0.470 270 F N -1.146 118.849 119.950 0.075 0.000 2.619 270 F HA 0.776 5.302 4.527 -0.002 0.000 0.308 270 F C -0.561 175.222 175.800 -0.028 0.000 1.097 270 F CA -1.018 57.016 58.000 0.056 0.000 0.953 270 F CB 1.121 40.196 39.000 0.126 0.000 1.287 270 F HN 0.813 nan 8.300 nan 0.000 0.446 271 E N 1.508 121.730 120.200 0.037 0.000 2.349 271 E HA 0.623 4.972 4.350 -0.002 0.000 0.265 271 E C -1.520 174.987 176.600 -0.156 0.000 1.064 271 E CA -0.701 55.624 56.400 -0.124 0.000 0.886 271 E CB 1.573 31.199 29.700 -0.123 0.000 1.036 271 E HN 0.627 nan 8.360 nan 0.000 0.413 272 V N 4.044 123.791 119.914 -0.278 0.000 2.656 272 V HA 0.426 4.545 4.120 -0.002 0.000 0.307 272 V C -0.406 175.450 176.094 -0.396 0.000 1.051 272 V CA -0.799 61.284 62.300 -0.363 0.000 0.893 272 V CB 1.710 33.211 31.823 -0.536 0.000 0.999 272 V HN 0.667 nan 8.190 nan 0.000 0.426 273 R N 3.246 123.448 120.500 -0.496 0.000 2.409 273 R HA 0.692 5.031 4.340 -0.002 0.000 0.313 273 R C -1.680 174.490 176.300 -0.216 0.000 0.953 273 R CA -0.382 55.514 56.100 -0.340 0.000 0.849 273 R CB 1.786 31.874 30.300 -0.353 0.000 1.171 273 R HN 0.570 nan 8.270 nan 0.000 0.458 274 V N 5.273 125.101 119.914 -0.143 0.000 2.383 274 V HA 0.408 4.527 4.120 -0.002 0.000 0.275 274 V C 0.177 176.282 176.094 0.018 0.000 1.036 274 V CA -0.445 61.819 62.300 -0.060 0.000 0.889 274 V CB 0.574 32.374 31.823 -0.038 0.000 0.985 274 V HN 0.998 nan 8.190 nan 0.000 0.459 275 C N 2.423 121.757 119.300 0.056 0.000 3.311 275 C HA 0.826 5.285 4.460 -0.002 0.000 0.325 275 C C 1.276 176.314 174.990 0.081 0.000 1.352 275 C CA -0.266 58.799 59.018 0.078 0.000 1.308 275 C CB 1.250 29.053 27.740 0.106 0.000 1.619 275 C HN 0.921 nan 8.230 nan 0.000 0.469 276 A N -0.556 122.307 122.820 0.073 0.000 1.930 276 A HA 0.120 4.439 4.320 -0.002 0.000 0.217 276 A C 0.996 178.617 177.584 0.062 0.000 1.175 276 A CA 1.806 53.883 52.037 0.065 0.000 0.627 276 A CB -0.574 18.461 19.000 0.058 0.000 0.815 276 A HN 1.181 nan 8.150 nan 0.000 0.443 277 C N -0.822 118.515 119.300 0.061 0.000 3.335 277 C HA 0.395 4.854 4.460 -0.002 0.000 0.217 277 C C -1.749 173.267 174.990 0.044 0.000 1.330 277 C CA -0.806 58.239 59.018 0.044 0.000 1.470 277 C CB 0.368 28.124 27.740 0.025 0.000 1.806 277 C HN 0.344 nan 8.230 nan 0.000 0.468 278 P HA -0.125 nan 4.420 nan 0.000 0.216 278 P C 1.713 178.981 177.300 -0.054 0.000 1.150 278 P CA 1.860 65.020 63.100 0.101 0.000 0.843 278 P CB 0.245 32.029 31.700 0.140 0.000 0.787 279 G N -0.319 108.452 108.800 -0.049 0.000 2.394 279 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.214 279 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.214 279 G C 1.680 176.495 174.900 -0.143 0.000 1.176 279 G CA 0.618 45.657 45.100 -0.102 0.000 0.786 279 G HN 0.191 nan 8.290 nan 0.000 0.533 280 R N 0.468 120.915 120.500 -0.088 0.000 2.094 280 R HA -0.141 4.198 4.340 -0.002 0.000 0.239 280 R C 1.972 178.190 176.300 -0.137 0.000 1.137 280 R CA 2.184 58.233 56.100 -0.085 0.000 0.943 280 R CB -0.379 29.898 30.300 -0.038 0.000 0.850 280 R HN 0.210 nan 8.270 nan 0.000 0.433 281 D N -0.458 119.858 120.400 -0.140 0.000 2.149 281 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 281 D C 1.933 177.944 176.300 -0.482 0.000 0.972 281 D CA 0.922 54.839 54.000 -0.138 0.000 0.835 281 D CB -0.273 40.576 40.800 0.081 0.000 0.966 281 D HN 0.302 nan 8.370 nan 0.000 0.476 282 R N 0.931 120.810 120.500 -1.035 0.000 2.073 282 R HA -0.068 4.271 4.340 -0.002 0.000 0.234 282 R C 2.155 178.094 176.300 -0.603 0.000 1.134 282 R CA 1.114 56.309 56.100 -1.507 0.000 0.952 282 R CB 0.082 29.656 30.300 -1.210 0.000 0.850 282 R HN 0.066 nan 8.270 nan 0.000 0.433 283 R N -0.461 119.815 120.500 -0.373 0.000 2.081 283 R HA -0.091 4.248 4.340 -0.002 0.000 0.235 283 R C 2.329 178.536 176.300 -0.156 0.000 1.131 283 R CA 2.038 58.011 56.100 -0.212 0.000 0.960 283 R CB -0.510 29.702 30.300 -0.147 0.000 0.856 283 R HN 0.306 nan 8.270 nan 0.000 0.436 284 T N 1.030 115.499 114.554 -0.143 0.000 2.635 284 T HA -0.185 4.165 4.350 -0.002 0.000 0.267 284 T C 1.593 176.253 174.700 -0.067 0.000 1.040 284 T CA 1.593 63.643 62.100 -0.083 0.000 1.156 284 T CB -0.151 68.684 68.868 -0.055 0.000 0.863 284 T HN 0.404 nan 8.240 nan 0.000 0.430 285 E N 0.585 120.737 120.200 -0.080 0.000 2.106 285 E HA -0.116 4.233 4.350 -0.002 0.000 0.192 285 E C 2.378 178.960 176.600 -0.030 0.000 0.984 285 E CA 0.888 57.283 56.400 -0.008 0.000 0.806 285 E CB -0.081 29.689 29.700 0.118 0.000 0.750 285 E HN 0.606 nan 8.360 nan 0.000 0.458 286 E N 0.666 120.816 120.200 -0.083 0.000 2.106 286 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 286 E C 2.000 178.569 176.600 -0.051 0.000 0.984 286 E CA 0.944 57.303 56.400 -0.069 0.000 0.806 286 E CB 0.046 29.685 29.700 -0.101 0.000 0.750 286 E HN 0.088 nan 8.360 nan 0.000 0.458 287 E N 1.088 121.255 120.200 -0.055 0.000 2.106 287 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 287 E C 1.630 178.213 176.600 -0.027 0.000 0.984 287 E CA 1.127 57.503 56.400 -0.040 0.000 0.806 287 E CB 0.015 29.690 29.700 -0.042 0.000 0.750 287 E HN 0.104 nan 8.360 nan 0.000 0.458 288 N N 0.203 118.889 118.700 -0.023 0.000 2.166 288 N HA -0.143 4.596 4.740 -0.002 0.000 0.186 288 N C 1.700 177.204 175.510 -0.010 0.000 1.019 288 N CA 1.013 54.055 53.050 -0.012 0.000 0.856 288 N CB -0.421 38.064 38.487 -0.005 0.000 0.993 288 N HN 0.230 nan 8.380 nan 0.000 0.426 289 L N 1.534 122.750 121.223 -0.012 0.000 2.017 289 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 289 L C 2.109 178.971 176.870 -0.013 0.000 1.073 289 L CA 1.643 56.477 54.840 -0.011 0.000 0.745 289 L CB -0.298 41.753 42.059 -0.013 0.000 0.894 289 L HN 0.017 nan 8.230 nan 0.000 0.432 290 R N -0.966 119.524 120.500 -0.017 0.000 2.075 290 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 290 R C 2.294 178.586 176.300 -0.013 0.000 1.126 290 R CA 1.554 57.644 56.100 -0.016 0.000 0.963 290 R CB -0.294 29.994 30.300 -0.019 0.000 0.858 290 R HN 0.225 nan 8.270 nan 0.000 0.435 291 K N 0.104 120.496 120.400 -0.013 0.000 2.167 291 K HA -0.025 4.294 4.320 -0.002 0.000 0.203 291 K C 1.768 178.363 176.600 -0.008 0.000 1.052 291 K CA 1.121 57.402 56.287 -0.011 0.000 0.956 291 K CB 0.238 32.731 32.500 -0.011 0.000 0.735 291 K HN 0.159 nan 8.250 nan 0.000 0.451 292 K N -1.397 118.999 120.400 -0.008 0.000 2.554 292 K HA 0.319 4.638 4.320 -0.002 0.000 0.211 292 K C 0.856 177.453 176.600 -0.005 0.000 1.226 292 K CA 0.145 56.429 56.287 -0.006 0.000 1.025 292 K CB 0.993 33.490 32.500 -0.005 0.000 1.021 292 K HN 0.481 nan 8.250 nan 0.000 0.600 293 G N 0.000 108.797 108.800 -0.006 0.000 5.446 293 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 293 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 293 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925