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 2h8r_1_A DATA FIRST_RESID 90 DATA SEQUENCE SILKELQALN TEEAAEQRAE VDRMLSEDPW RAAKMIKGYM QQHNIPQREV DATA SEQUENCE VDVTGLNQSH LSQHLNKGTP MKTQKRAALY TWYVRKQREI LRQFNQTVXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XMRRNRFKWG DATA SEQUENCE PASQQILYQA YDRQKNPSKE EREALVEECN RAECLQRGVS PSKAHGLGSN DATA SEQUENCE LVTEVRVYNW FANRRKEEA 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 90 S HA 0.000 nan 4.470 nan 0.000 0.327 90 S C 0.000 174.602 174.600 0.003 0.000 1.055 90 S CA 0.000 58.202 58.200 0.003 0.000 1.107 90 S CB 0.000 63.202 63.200 0.003 0.000 0.593 91 I N 2.721 123.293 120.570 0.003 0.000 3.001 91 I HA -0.032 4.136 4.170 -0.003 0.000 0.268 91 I C 1.996 178.114 176.117 0.002 0.000 1.267 91 I CA 0.677 61.979 61.300 0.003 0.000 1.472 91 I CB -0.018 37.984 38.000 0.002 0.000 1.089 91 I HN 0.322 nan 8.210 nan 0.000 0.468 92 L N 0.782 122.006 121.223 0.002 0.000 2.068 92 L HA -0.111 4.227 4.340 -0.003 0.000 0.204 92 L C 2.355 179.225 176.870 0.001 0.000 1.076 92 L CA 1.819 56.659 54.840 0.001 0.000 0.753 92 L CB -0.466 41.594 42.059 0.001 0.000 0.910 92 L HN -0.002 nan 8.230 nan 0.000 0.439 93 K N -0.227 120.174 120.400 0.002 0.000 1.991 93 K HA -0.283 4.035 4.320 -0.003 0.000 0.212 93 K C 2.008 178.609 176.600 0.002 0.000 1.049 93 K CA 1.964 58.252 56.287 0.002 0.000 0.932 93 K CB -0.381 32.121 32.500 0.003 0.000 0.717 93 K HN 0.484 nan 8.250 nan 0.000 0.441 94 E N 0.669 120.871 120.200 0.003 0.000 2.136 94 E HA -0.292 4.056 4.350 -0.003 0.000 0.208 94 E C 1.857 178.459 176.600 0.003 0.000 1.035 94 E CA 1.650 58.053 56.400 0.004 0.000 0.838 94 E CB -0.010 29.693 29.700 0.004 0.000 0.748 94 E HN 0.083 nan 8.360 nan 0.000 0.459 95 L N 0.693 121.917 121.223 0.002 0.000 2.068 95 L HA -0.142 4.195 4.340 -0.003 0.000 0.204 95 L C 2.600 179.470 176.870 -0.000 0.000 1.076 95 L CA 1.983 56.823 54.840 0.001 0.000 0.753 95 L CB -0.972 41.087 42.059 0.000 0.000 0.910 95 L HN 0.333 nan 8.230 nan 0.000 0.439 96 Q N -0.640 119.160 119.800 -0.000 0.000 2.364 96 Q HA -0.053 4.284 4.340 -0.003 0.000 0.209 96 Q C 1.843 177.842 176.000 -0.003 0.000 0.977 96 Q CA 1.611 57.413 55.803 -0.002 0.000 0.885 96 Q CB -0.738 27.999 28.738 -0.002 0.000 0.941 96 Q HN 0.338 nan 8.270 nan 0.000 0.464 97 A N 1.276 124.095 122.820 -0.001 0.000 1.843 97 A HA 0.042 4.360 4.320 -0.003 0.000 0.213 97 A C 2.090 179.672 177.584 -0.003 0.000 1.202 97 A CA 1.108 53.143 52.037 -0.002 0.000 0.607 97 A CB -0.730 18.271 19.000 0.001 0.000 0.847 97 A HN 0.389 nan 8.150 nan 0.000 0.445 98 L N -0.508 120.714 121.223 -0.001 0.000 2.349 98 L HA -0.124 4.214 4.340 -0.003 0.000 0.220 98 L C 0.022 176.890 176.870 -0.004 0.000 1.130 98 L CA 0.732 55.571 54.840 -0.001 0.000 0.791 98 L CB -0.604 41.455 42.059 0.001 0.000 0.918 98 L HN 0.297 nan 8.230 nan 0.000 0.444 99 N N -0.294 118.403 118.700 -0.005 0.000 3.012 99 N HA 0.225 4.963 4.740 -0.003 0.000 0.270 99 N C -0.855 174.650 175.510 -0.008 0.000 1.469 99 N CA 0.014 53.060 53.050 -0.006 0.000 0.928 99 N CB 1.054 39.538 38.487 -0.005 0.000 1.219 99 N HN -0.075 nan 8.380 nan 0.000 0.492 100 T N -1.113 113.434 114.554 -0.011 0.000 2.916 100 T HA 0.243 4.591 4.350 -0.003 0.000 0.292 100 T C 1.167 175.857 174.700 -0.016 0.000 1.064 100 T CA -0.709 61.383 62.100 -0.013 0.000 1.011 100 T CB 1.995 70.854 68.868 -0.016 0.000 1.152 100 T HN 0.250 nan 8.240 nan 0.000 0.510 101 E N 1.102 121.292 120.200 -0.017 0.000 2.017 101 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 101 E C 1.692 178.278 176.600 -0.024 0.000 0.997 101 E CA 1.080 57.469 56.400 -0.018 0.000 0.804 101 E CB 0.041 29.731 29.700 -0.017 0.000 0.757 101 E HN 0.724 nan 8.360 nan 0.000 0.448 102 E N 0.942 121.126 120.200 -0.027 0.000 2.023 102 E HA -0.217 4.131 4.350 -0.003 0.000 0.196 102 E C 2.208 178.784 176.600 -0.039 0.000 1.003 102 E CA 1.104 57.482 56.400 -0.037 0.000 0.809 102 E CB -0.179 29.497 29.700 -0.039 0.000 0.755 102 E HN 0.271 nan 8.360 nan 0.000 0.449 103 A N 0.891 123.692 122.820 -0.033 0.000 1.958 103 A HA -0.245 4.073 4.320 -0.003 0.000 0.221 103 A C 2.276 179.844 177.584 -0.027 0.000 1.178 103 A CA 2.185 54.205 52.037 -0.030 0.000 0.642 103 A CB -0.725 18.262 19.000 -0.021 0.000 0.816 103 A HN 0.410 nan 8.150 nan 0.000 0.453 104 A N 0.347 123.153 122.820 -0.024 0.000 1.898 104 A HA -0.061 4.257 4.320 -0.003 0.000 0.214 104 A C 1.993 179.562 177.584 -0.024 0.000 1.183 104 A CA 1.400 53.425 52.037 -0.020 0.000 0.622 104 A CB -0.529 18.461 19.000 -0.017 0.000 0.824 104 A HN 0.783 nan 8.150 nan 0.000 0.444 105 E N 0.266 120.448 120.200 -0.030 0.000 2.031 105 E HA -0.306 4.042 4.350 -0.003 0.000 0.193 105 E C 1.905 178.479 176.600 -0.044 0.000 0.994 105 E CA 1.351 57.730 56.400 -0.035 0.000 0.800 105 E CB -0.751 28.926 29.700 -0.038 0.000 0.752 105 E HN 0.709 nan 8.360 nan 0.000 0.447 106 Q N 0.832 120.600 119.800 -0.054 0.000 2.103 106 Q HA -0.244 4.094 4.340 -0.003 0.000 0.213 106 Q C 2.377 178.356 176.000 -0.036 0.000 1.008 106 Q CA 2.249 58.017 55.803 -0.059 0.000 0.879 106 Q CB -0.494 28.204 28.738 -0.066 0.000 0.946 106 Q HN 0.333 nan 8.270 nan 0.000 0.413 107 R N 0.097 120.583 120.500 -0.023 0.000 2.185 107 R HA -0.196 4.142 4.340 -0.003 0.000 0.247 107 R C 2.187 178.476 176.300 -0.018 0.000 1.159 107 R CA 1.234 57.327 56.100 -0.012 0.000 0.988 107 R CB -0.446 29.850 30.300 -0.007 0.000 0.871 107 R HN 0.320 nan 8.270 nan 0.000 0.458 108 A N 0.886 123.690 122.820 -0.027 0.000 1.878 108 A HA -0.139 4.179 4.320 -0.003 0.000 0.213 108 A C 2.050 179.610 177.584 -0.040 0.000 1.192 108 A CA 1.066 53.085 52.037 -0.030 0.000 0.619 108 A CB -0.253 18.729 19.000 -0.030 0.000 0.837 108 A HN 0.204 nan 8.150 nan 0.000 0.446 109 E N 0.060 120.232 120.200 -0.046 0.000 2.058 109 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 109 E C 1.678 178.243 176.600 -0.058 0.000 0.997 109 E CA 1.855 58.222 56.400 -0.054 0.000 0.801 109 E CB -0.414 29.245 29.700 -0.068 0.000 0.746 109 E HN 0.191 nan 8.360 nan 0.000 0.450 110 V N 1.054 120.943 119.914 -0.041 0.000 3.129 110 V HA -0.106 4.012 4.120 -0.003 0.000 0.259 110 V C 1.793 177.828 176.094 -0.098 0.000 1.116 110 V CA 1.647 63.921 62.300 -0.044 0.000 1.127 110 V CB -0.290 31.556 31.823 0.037 0.000 0.742 110 V HN 0.342 nan 8.190 nan 0.000 0.474 111 D N -0.159 120.203 120.400 -0.062 0.000 2.234 111 D HA -0.124 4.514 4.640 -0.003 0.000 0.205 111 D C 2.295 178.542 176.300 -0.088 0.000 0.962 111 D CA 0.693 54.654 54.000 -0.065 0.000 0.855 111 D CB 0.268 41.048 40.800 -0.033 0.000 0.951 111 D HN 0.352 nan 8.370 nan 0.000 0.500 112 R N 0.150 120.598 120.500 -0.087 0.000 2.062 112 R HA 0.001 4.339 4.340 -0.003 0.000 0.226 112 R C 2.459 178.680 176.300 -0.132 0.000 1.125 112 R CA 0.384 56.434 56.100 -0.084 0.000 0.966 112 R CB -0.199 30.062 30.300 -0.064 0.000 0.861 112 R HN 0.072 nan 8.270 nan 0.000 0.433 113 M N 1.060 120.549 119.600 -0.185 0.000 2.252 113 M HA -0.214 4.264 4.480 -0.003 0.000 0.255 113 M C 0.915 176.960 176.300 -0.425 0.000 1.085 113 M CA 1.523 56.634 55.300 -0.315 0.000 1.059 113 M CB -0.251 32.054 32.600 -0.490 0.000 1.375 113 M HN 0.143 nan 8.290 nan 0.000 0.409 114 L N -1.552 119.457 121.223 -0.357 0.000 2.737 114 L HA 0.125 4.462 4.340 -0.003 0.000 0.236 114 L C 1.219 178.028 176.870 -0.101 0.000 1.219 114 L CA 0.104 54.794 54.840 -0.250 0.000 1.021 114 L CB -0.570 41.402 42.059 -0.144 0.000 1.291 114 L HN 0.028 nan 8.230 nan 0.000 0.470 115 S N -3.062 112.586 115.700 -0.088 0.000 2.727 115 S HA 0.196 4.663 4.470 -0.003 0.000 0.249 115 S C 0.648 175.239 174.600 -0.015 0.000 1.079 115 S CA -0.462 57.716 58.200 -0.036 0.000 0.912 115 S CB 0.322 63.501 63.200 -0.035 0.000 0.861 115 S HN 0.289 nan 8.310 nan 0.000 0.484 116 E N 2.745 122.930 120.200 -0.026 0.000 2.442 116 E HA 0.139 4.487 4.350 -0.003 0.000 0.260 116 E C -0.416 176.205 176.600 0.036 0.000 1.148 116 E CA -0.039 56.361 56.400 0.001 0.000 0.976 116 E CB 0.003 29.692 29.700 -0.019 0.000 0.967 116 E HN 0.238 nan 8.360 nan 0.000 0.454 117 D N 1.024 121.465 120.400 0.067 0.000 2.346 117 D HA 0.072 4.710 4.640 -0.003 0.000 0.260 117 D C -1.726 174.665 176.300 0.152 0.000 1.252 117 D CA -1.679 52.389 54.000 0.113 0.000 0.895 117 D CB 0.785 41.659 40.800 0.123 0.000 1.097 117 D HN -0.037 nan 8.370 nan 0.000 0.489 118 P HA -0.181 nan 4.420 nan 0.000 0.219 118 P C 0.956 178.396 177.300 0.233 0.000 1.153 118 P CA 1.083 64.337 63.100 0.258 0.000 0.865 118 P CB -0.094 31.780 31.700 0.290 0.000 0.788 119 W N -0.554 120.764 121.300 0.030 0.000 2.863 119 W HA 0.038 4.697 4.660 -0.003 0.000 0.258 119 W C 1.274 177.788 176.519 -0.008 0.000 1.298 119 W CA 0.291 57.618 57.345 -0.030 0.000 1.451 119 W CB -0.201 29.243 29.460 -0.027 0.000 1.107 119 W HN -0.155 nan 8.180 nan 0.000 0.641 120 R N 0.904 121.440 120.500 0.060 0.000 2.148 120 R HA -0.042 4.296 4.340 -0.003 0.000 0.223 120 R C 2.308 178.556 176.300 -0.087 0.000 1.088 120 R CA 1.334 57.402 56.100 -0.053 0.000 0.985 120 R CB -1.033 29.292 30.300 0.041 0.000 0.880 120 R HN 0.245 nan 8.270 nan 0.000 0.451 121 A N 1.037 123.854 122.820 -0.004 0.000 1.898 121 A HA 0.050 4.368 4.320 -0.003 0.000 0.214 121 A C 2.355 179.880 177.584 -0.100 0.000 1.183 121 A CA 1.305 53.361 52.037 0.031 0.000 0.622 121 A CB -0.498 18.649 19.000 0.245 0.000 0.824 121 A HN 0.269 nan 8.150 nan 0.000 0.444 122 A N -0.138 122.573 122.820 -0.183 0.000 1.997 122 A HA -0.249 4.069 4.320 -0.003 0.000 0.221 122 A C 2.057 179.389 177.584 -0.420 0.000 1.172 122 A CA 2.504 54.340 52.037 -0.335 0.000 0.645 122 A CB -0.412 18.293 19.000 -0.491 0.000 0.813 122 A HN 0.431 nan 8.150 nan 0.000 0.454 123 K N -1.174 118.901 120.400 -0.540 0.000 1.984 123 K HA -0.083 4.235 4.320 -0.003 0.000 0.209 123 K C 1.967 178.401 176.600 -0.276 0.000 1.046 123 K CA 1.830 57.809 56.287 -0.513 0.000 0.934 123 K CB -0.462 31.697 32.500 -0.569 0.000 0.717 123 K HN 0.361 nan 8.250 nan 0.000 0.438 124 M N 0.096 119.568 119.600 -0.213 0.000 2.088 124 M HA -0.186 4.292 4.480 -0.003 0.000 0.256 124 M C 1.541 177.727 176.300 -0.189 0.000 1.071 124 M CA 1.696 56.907 55.300 -0.150 0.000 1.097 124 M CB -0.328 32.202 32.600 -0.117 0.000 1.315 124 M HN 0.185 nan 8.290 nan 0.000 0.406 125 I N -0.596 119.810 120.570 -0.273 0.000 2.333 125 I HA -0.160 4.008 4.170 -0.003 0.000 0.246 125 I C 2.232 178.289 176.117 -0.099 0.000 1.106 125 I CA 1.121 62.237 61.300 -0.306 0.000 1.411 125 I CB -0.907 36.928 38.000 -0.276 0.000 1.082 125 I HN 0.211 nan 8.210 nan 0.000 0.420 126 K N 0.819 121.141 120.400 -0.131 0.000 2.173 126 K HA -0.182 4.136 4.320 -0.003 0.000 0.207 126 K C 1.990 178.559 176.600 -0.053 0.000 1.046 126 K CA 1.620 57.851 56.287 -0.093 0.000 0.929 126 K CB -0.645 31.773 32.500 -0.137 0.000 0.720 126 K HN 0.488 nan 8.250 nan 0.000 0.453 127 G N -0.909 107.859 108.800 -0.054 0.000 2.408 127 G HA2 -0.241 3.716 3.960 -0.003 0.000 0.213 127 G HA3 -0.241 3.716 3.960 -0.003 0.000 0.213 127 G C 1.496 176.411 174.900 0.025 0.000 1.177 127 G CA 0.292 45.377 45.100 -0.024 0.000 0.802 127 G HN 0.304 nan 8.290 nan 0.000 0.533 128 Y N 1.245 121.510 120.300 -0.058 0.000 2.193 128 Y HA -0.134 4.414 4.550 -0.004 0.000 0.285 128 Y C 2.769 178.723 175.900 0.090 0.000 1.166 128 Y CA 1.830 59.948 58.100 0.030 0.000 1.181 128 Y CB -0.101 38.381 38.460 0.036 0.000 0.976 128 Y HN 0.159 nan 8.280 nan 0.000 0.520 129 M N -0.988 118.659 119.600 0.077 0.000 2.288 129 M HA -0.185 4.293 4.480 -0.003 0.000 0.266 129 M C 2.139 178.426 176.300 -0.021 0.000 1.072 129 M CA 1.104 56.439 55.300 0.058 0.000 1.132 129 M CB -0.262 32.402 32.600 0.107 0.000 1.386 129 M HN 0.114 nan 8.290 nan 0.000 0.432 130 Q N 0.591 120.369 119.800 -0.036 0.000 2.135 130 Q HA -0.221 4.117 4.340 -0.003 0.000 0.204 130 Q C 1.858 177.797 176.000 -0.101 0.000 0.981 130 Q CA 1.732 57.503 55.803 -0.053 0.000 0.856 130 Q CB -0.369 28.339 28.738 -0.050 0.000 0.902 130 Q HN 0.624 nan 8.270 nan 0.000 0.425 131 Q N -0.526 119.171 119.800 -0.172 0.000 1.942 131 Q HA -0.174 4.164 4.340 -0.003 0.000 0.203 131 Q C 1.696 177.485 176.000 -0.352 0.000 0.987 131 Q CA 1.266 56.897 55.803 -0.287 0.000 0.844 131 Q CB -0.116 28.358 28.738 -0.441 0.000 0.911 131 Q HN 0.474 nan 8.270 nan 0.000 0.423 132 H N 0.578 119.480 119.070 -0.279 0.000 2.567 132 H HA -0.009 4.545 4.556 -0.003 0.000 0.276 132 H C 0.133 175.374 175.328 -0.146 0.000 1.016 132 H CA 0.707 56.612 56.048 -0.238 0.000 1.186 132 H CB -0.180 29.381 29.762 -0.335 0.000 1.351 132 H HN 0.405 nan 8.280 nan 0.000 0.605 133 N N 0.746 119.430 118.700 -0.026 0.000 2.641 133 N HA -0.188 4.550 4.740 -0.003 0.000 0.267 133 N C -0.781 174.729 175.510 0.001 0.000 1.087 133 N CA 0.419 53.450 53.050 -0.031 0.000 0.731 133 N CB -1.313 37.130 38.487 -0.073 0.000 0.886 133 N HN 0.387 nan 8.380 nan 0.000 0.547 134 I N 1.460 122.055 120.570 0.043 0.000 2.354 134 I HA 0.297 4.465 4.170 -0.003 0.000 0.292 134 I C -1.774 174.367 176.117 0.040 0.000 0.989 134 I CA -1.870 59.476 61.300 0.075 0.000 1.188 134 I CB 1.417 39.524 38.000 0.179 0.000 1.342 134 I HN -0.040 nan 8.210 nan 0.000 0.457 135 P HA -0.108 nan 4.420 nan 0.000 0.264 135 P C 0.326 177.601 177.300 -0.042 0.000 1.179 135 P CA 0.235 63.327 63.100 -0.014 0.000 0.763 135 P CB 0.537 32.230 31.700 -0.011 0.000 0.806 136 Q N 3.155 122.926 119.800 -0.048 0.000 2.311 136 Q HA -0.156 4.182 4.340 -0.003 0.000 0.203 136 Q C 1.975 177.907 176.000 -0.113 0.000 0.954 136 Q CA 0.843 56.598 55.803 -0.080 0.000 0.885 136 Q CB -0.035 28.669 28.738 -0.057 0.000 0.963 136 Q HN 0.302 nan 8.270 nan 0.000 0.471 137 R N 0.693 121.146 120.500 -0.077 0.000 2.092 137 R HA -0.185 4.153 4.340 -0.003 0.000 0.231 137 R C 2.115 178.352 176.300 -0.106 0.000 1.119 137 R CA 1.603 57.656 56.100 -0.079 0.000 0.970 137 R CB -0.137 30.136 30.300 -0.046 0.000 0.864 137 R HN 0.399 nan 8.270 nan 0.000 0.440 138 E N 0.082 120.228 120.200 -0.090 0.000 2.086 138 E HA -0.210 4.138 4.350 -0.003 0.000 0.200 138 E C 1.760 178.208 176.600 -0.253 0.000 1.012 138 E CA 2.186 58.532 56.400 -0.091 0.000 0.812 138 E CB -0.049 29.651 29.700 -0.000 0.000 0.743 138 E HN 0.241 nan 8.360 nan 0.000 0.453 139 V N 0.667 120.309 119.914 -0.453 0.000 2.332 139 V HA -0.266 3.852 4.120 -0.003 0.000 0.248 139 V C 2.499 178.316 176.094 -0.461 0.000 1.055 139 V CA 1.578 63.406 62.300 -0.786 0.000 1.038 139 V CB -0.563 30.770 31.823 -0.817 0.000 0.651 139 V HN 0.226 nan 8.190 nan 0.000 0.450 140 V N 0.561 120.305 119.914 -0.283 0.000 2.261 140 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 140 V C 2.190 178.191 176.094 -0.155 0.000 1.047 140 V CA 2.304 64.491 62.300 -0.189 0.000 1.015 140 V CB -0.684 31.064 31.823 -0.124 0.000 0.642 140 V HN 0.602 nan 8.190 nan 0.000 0.446 141 D N 0.199 120.524 120.400 -0.125 0.000 2.084 141 D HA -0.145 4.493 4.640 -0.003 0.000 0.231 141 D C 2.108 178.358 176.300 -0.083 0.000 1.023 141 D CA 1.663 55.615 54.000 -0.079 0.000 0.934 141 D CB -1.182 39.588 40.800 -0.050 0.000 1.205 141 D HN 0.167 nan 8.370 nan 0.000 0.485 142 V N 0.929 120.806 119.914 -0.061 0.000 2.279 142 V HA -0.403 3.715 4.120 -0.003 0.000 0.258 142 V C 2.704 178.772 176.094 -0.044 0.000 1.078 142 V CA 3.562 65.852 62.300 -0.017 0.000 1.096 142 V CB -1.883 29.965 31.823 0.041 0.000 0.740 142 V HN 0.570 nan 8.190 nan 0.000 0.465 143 T N -2.098 112.364 114.554 -0.154 0.000 2.737 143 T HA 0.161 4.509 4.350 -0.003 0.000 0.265 143 T C 1.509 176.160 174.700 -0.083 0.000 1.038 143 T CA 1.622 63.656 62.100 -0.110 0.000 1.144 143 T CB -0.333 68.425 68.868 -0.183 0.000 0.866 143 T HN 1.940 nan 8.240 nan 0.000 0.434 144 G N 1.203 109.944 108.800 -0.099 0.000 2.356 144 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.233 144 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.233 144 G C -0.361 174.491 174.900 -0.081 0.000 1.105 144 G CA -0.029 45.029 45.100 -0.070 0.000 0.861 144 G HN 0.681 nan 8.290 nan 0.000 0.493 145 L N -0.091 121.066 121.223 -0.109 0.000 2.322 145 L HA 0.514 4.852 4.340 -0.003 0.000 0.269 145 L C 0.926 177.749 176.870 -0.078 0.000 1.012 145 L CA -1.151 53.617 54.840 -0.119 0.000 0.815 145 L CB 1.563 43.517 42.059 -0.176 0.000 1.295 145 L HN 0.363 nan 8.230 nan 0.000 0.438 146 N N 1.323 120.000 118.700 -0.039 0.000 2.497 146 N HA -0.061 4.677 4.740 -0.003 0.000 0.268 146 N C 0.575 176.097 175.510 0.019 0.000 1.171 146 N CA -0.315 52.742 53.050 0.011 0.000 0.948 146 N CB 1.114 39.641 38.487 0.066 0.000 1.069 146 N HN 0.643 nan 8.380 nan 0.000 0.460 147 Q N 3.001 122.801 119.800 -0.000 0.000 2.135 147 Q HA -0.146 4.192 4.340 -0.003 0.000 0.204 147 Q C 1.288 177.301 176.000 0.023 0.000 0.981 147 Q CA 2.168 57.967 55.803 -0.007 0.000 0.856 147 Q CB -0.336 28.393 28.738 -0.015 0.000 0.902 147 Q HN 0.789 nan 8.270 nan 0.000 0.425 148 S N 0.095 115.816 115.700 0.035 0.000 2.402 148 S HA -0.135 4.333 4.470 -0.003 0.000 0.229 148 S C 1.838 176.493 174.600 0.092 0.000 1.021 148 S CA 1.071 59.296 58.200 0.042 0.000 0.974 148 S CB -0.571 62.640 63.200 0.018 0.000 0.800 148 S HN 0.471 nan 8.310 nan 0.000 0.484 149 H N 1.330 120.395 119.070 -0.008 0.000 2.423 149 H HA 0.137 4.692 4.556 -0.003 0.000 0.297 149 H C 1.946 177.289 175.328 0.025 0.000 1.075 149 H CA 1.083 57.133 56.048 0.003 0.000 1.342 149 H CB -0.426 29.322 29.762 -0.023 0.000 1.395 149 H HN 0.353 nan 8.280 nan 0.000 0.530 150 L N 0.573 121.896 121.223 0.166 0.000 2.044 150 L HA -0.089 4.249 4.340 -0.003 0.000 0.205 150 L C 2.407 179.348 176.870 0.119 0.000 1.075 150 L CA 1.766 56.666 54.840 0.100 0.000 0.747 150 L CB -0.832 41.221 42.059 -0.010 0.000 0.903 150 L HN 0.141 nan 8.230 nan 0.000 0.435 151 S N -0.687 115.058 115.700 0.075 0.000 2.440 151 S HA -0.219 4.249 4.470 -0.003 0.000 0.240 151 S C 1.795 176.444 174.600 0.082 0.000 1.014 151 S CA 0.987 59.222 58.200 0.059 0.000 0.980 151 S CB -0.393 62.828 63.200 0.035 0.000 0.775 151 S HN 0.478 nan 8.310 nan 0.000 0.499 152 Q N 1.265 121.136 119.800 0.118 0.000 1.961 152 Q HA -0.021 4.317 4.340 -0.003 0.000 0.197 152 Q C 2.130 178.249 176.000 0.198 0.000 0.977 152 Q CA 1.742 57.623 55.803 0.130 0.000 0.830 152 Q CB -1.233 27.561 28.738 0.095 0.000 0.896 152 Q HN 0.718 nan 8.270 nan 0.000 0.437 153 H N -0.110 119.061 119.070 0.168 0.000 2.466 153 H HA -0.141 4.413 4.556 -0.004 0.000 0.297 153 H C 1.514 176.925 175.328 0.137 0.000 1.113 153 H CA 1.440 57.599 56.048 0.186 0.000 1.273 153 H CB 0.001 29.877 29.762 0.189 0.000 1.371 153 H HN 0.092 nan 8.280 nan 0.000 0.528 154 L N -0.439 120.838 121.223 0.089 0.000 2.253 154 L HA 0.063 4.401 4.340 -0.003 0.000 0.205 154 L C 1.731 178.581 176.870 -0.034 0.000 1.078 154 L CA 0.883 55.678 54.840 -0.076 0.000 0.805 154 L CB -0.292 41.748 42.059 -0.031 0.000 0.963 154 L HN 0.307 nan 8.230 nan 0.000 0.459 155 N N -0.636 118.100 118.700 0.060 0.000 2.255 155 N HA -0.065 4.673 4.740 -0.003 0.000 0.192 155 N C 1.478 177.130 175.510 0.236 0.000 1.049 155 N CA 0.504 53.614 53.050 0.101 0.000 0.886 155 N CB -0.204 38.325 38.487 0.071 0.000 1.064 155 N HN -0.015 nan 8.380 nan 0.000 0.457 156 K N 0.918 121.417 120.400 0.165 0.000 2.304 156 K HA -0.112 4.206 4.320 -0.003 0.000 0.204 156 K C 0.874 177.582 176.600 0.180 0.000 1.044 156 K CA 0.920 57.286 56.287 0.132 0.000 0.932 156 K CB -1.031 31.516 32.500 0.078 0.000 0.735 156 K HN 0.595 nan 8.250 nan 0.000 0.468 157 G N 1.853 110.846 108.800 0.321 0.000 2.249 157 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.273 157 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.273 157 G C -0.020 175.002 174.900 0.202 0.000 1.036 157 G CA 0.709 46.007 45.100 0.330 0.000 0.824 157 G HN 0.288 nan 8.290 nan 0.000 0.504 158 T N 2.184 116.857 114.554 0.199 0.000 2.888 158 T HA 0.431 4.779 4.350 -0.003 0.000 0.301 158 T C -1.390 173.523 174.700 0.356 0.000 1.001 158 T CA -0.256 61.954 62.100 0.184 0.000 1.147 158 T CB 1.665 70.604 68.868 0.118 0.000 0.931 158 T HN 0.382 nan 8.240 nan 0.000 0.541 159 P HA 0.105 nan 4.420 nan 0.000 0.268 159 P C -0.852 176.609 177.300 0.267 0.000 1.204 159 P CA -0.250 63.016 63.100 0.278 0.000 0.768 159 P CB 0.626 32.417 31.700 0.151 0.000 0.842 160 M N 2.768 122.440 119.600 0.119 0.000 2.395 160 M HA 0.308 4.786 4.480 -0.003 0.000 0.307 160 M C 0.111 176.380 176.300 -0.052 0.000 1.091 160 M CA -0.894 54.368 55.300 -0.062 0.000 0.919 160 M CB 2.149 34.389 32.600 -0.599 0.000 1.662 160 M HN 0.184 nan 8.290 nan 0.000 0.440 161 K N 1.292 121.681 120.400 -0.018 0.000 2.285 161 K HA 0.058 4.376 4.320 -0.003 0.000 0.255 161 K C 0.817 177.416 176.600 -0.002 0.000 1.000 161 K CA 0.357 56.648 56.287 0.007 0.000 0.887 161 K CB 0.564 33.069 32.500 0.007 0.000 0.997 161 K HN 0.766 nan 8.250 nan 0.000 0.510 162 T N 0.905 115.478 114.554 0.032 0.000 2.635 162 T HA -0.236 4.112 4.350 -0.003 0.000 0.267 162 T C 1.764 176.493 174.700 0.050 0.000 1.040 162 T CA 1.674 63.807 62.100 0.056 0.000 1.156 162 T CB -0.236 68.663 68.868 0.051 0.000 0.863 162 T HN 0.535 nan 8.240 nan 0.000 0.430 163 Q N 1.223 121.036 119.800 0.022 0.000 2.133 163 Q HA -0.151 4.187 4.340 -0.003 0.000 0.208 163 Q C 2.182 178.184 176.000 0.003 0.000 0.991 163 Q CA 1.711 57.526 55.803 0.019 0.000 0.867 163 Q CB -0.172 28.567 28.738 0.003 0.000 0.911 163 Q HN 0.364 nan 8.270 nan 0.000 0.417 164 K N -0.245 120.122 120.400 -0.055 0.000 2.025 164 K HA -0.073 4.245 4.320 -0.003 0.000 0.207 164 K C 2.135 178.649 176.600 -0.144 0.000 1.049 164 K CA 1.241 57.450 56.287 -0.129 0.000 0.933 164 K CB -0.243 32.124 32.500 -0.221 0.000 0.714 164 K HN 0.277 nan 8.250 nan 0.000 0.438 165 R N 0.749 121.181 120.500 -0.112 0.000 2.094 165 R HA -0.111 4.227 4.340 -0.003 0.000 0.239 165 R C 2.346 178.693 176.300 0.078 0.000 1.137 165 R CA 1.405 57.455 56.100 -0.082 0.000 0.943 165 R CB -0.768 29.716 30.300 0.307 0.000 0.850 165 R HN 0.199 nan 8.270 nan 0.000 0.433 166 A N 1.356 124.318 122.820 0.238 0.000 2.139 166 A HA -0.094 4.224 4.320 -0.003 0.000 0.221 166 A C 2.041 179.761 177.584 0.228 0.000 1.159 166 A CA 1.641 53.880 52.037 0.338 0.000 0.662 166 A CB -0.373 18.743 19.000 0.193 0.000 0.796 166 A HN 0.422 nan 8.150 nan 0.000 0.463 167 A N -1.597 121.266 122.820 0.071 0.000 2.302 167 A HA 0.449 4.767 4.320 -0.003 0.000 0.219 167 A C 1.462 179.059 177.584 0.022 0.000 1.243 167 A CA 0.882 52.944 52.037 0.040 0.000 0.856 167 A CB -0.202 18.789 19.000 -0.014 0.000 0.893 167 A HN 0.730 nan 8.150 nan 0.000 0.491 168 L N -3.413 117.775 121.223 -0.059 0.000 2.694 168 L HA 0.356 4.694 4.340 -0.003 0.000 0.228 168 L C 1.630 178.520 176.870 0.033 0.000 1.048 168 L CA 1.097 55.857 54.840 -0.134 0.000 0.887 168 L CB -0.701 41.115 42.059 -0.405 0.000 1.265 168 L HN 0.248 nan 8.230 nan 0.000 0.492 169 Y N 1.241 121.658 120.300 0.195 0.000 2.133 169 Y HA -0.153 4.395 4.550 -0.004 0.000 0.287 169 Y C 2.714 178.731 175.900 0.195 0.000 1.134 169 Y CA 2.243 60.480 58.100 0.228 0.000 1.133 169 Y CB -1.559 36.989 38.460 0.147 0.000 0.987 169 Y HN 0.298 nan 8.280 nan 0.000 0.502 170 T N -1.541 113.200 114.554 0.313 0.000 2.594 170 T HA -0.403 3.945 4.350 -0.003 0.000 0.266 170 T C 1.571 176.366 174.700 0.159 0.000 1.070 170 T CA 1.734 63.934 62.100 0.166 0.000 1.166 170 T CB -1.359 67.603 68.868 0.157 0.000 0.862 170 T HN 0.597 nan 8.240 nan 0.000 0.436 171 W N 1.786 123.119 121.300 0.056 0.000 2.290 171 W HA -0.290 4.368 4.660 -0.003 0.000 0.323 171 W C 2.327 178.897 176.519 0.084 0.000 1.260 171 W CA 1.537 58.914 57.345 0.052 0.000 1.266 171 W CB -1.030 28.457 29.460 0.044 0.000 1.149 171 W HN 0.388 nan 8.180 nan 0.000 0.482 172 Y N 0.512 120.876 120.300 0.106 0.000 2.109 172 Y HA -0.189 4.359 4.550 -0.003 0.000 0.285 172 Y C 2.361 178.030 175.900 -0.384 0.000 1.131 172 Y CA 2.317 60.314 58.100 -0.172 0.000 1.121 172 Y CB -1.425 37.120 38.460 0.143 0.000 0.987 172 Y HN -0.130 nan 8.280 nan 0.000 0.495 173 V N 1.799 121.350 119.914 -0.606 0.000 2.262 173 V HA -0.533 3.585 4.120 -0.003 0.000 0.254 173 V C 2.611 178.429 176.094 -0.461 0.000 1.050 173 V CA 2.997 64.975 62.300 -0.536 0.000 1.080 173 V CB -1.044 30.649 31.823 -0.217 0.000 0.711 173 V HN 0.492 nan 8.190 nan 0.000 0.479 174 R N -0.499 119.804 120.500 -0.329 0.000 2.115 174 R HA -0.290 4.048 4.340 -0.003 0.000 0.239 174 R C 2.336 178.405 176.300 -0.385 0.000 1.133 174 R CA 2.117 58.041 56.100 -0.293 0.000 0.935 174 R CB -0.564 29.605 30.300 -0.219 0.000 0.853 174 R HN 0.384 nan 8.270 nan 0.000 0.433 175 K N 1.115 121.143 120.400 -0.620 0.000 2.189 175 K HA -0.279 4.039 4.320 -0.003 0.000 0.207 175 K C 1.985 178.354 176.600 -0.385 0.000 1.046 175 K CA 1.819 57.741 56.287 -0.609 0.000 0.928 175 K CB -0.222 31.637 32.500 -1.069 0.000 0.720 175 K HN 0.201 nan 8.250 nan 0.000 0.458 176 Q N -0.408 119.129 119.800 -0.438 0.000 1.990 176 Q HA -0.111 4.227 4.340 -0.003 0.000 0.200 176 Q C 1.900 177.775 176.000 -0.207 0.000 0.980 176 Q CA 1.514 57.119 55.803 -0.330 0.000 0.832 176 Q CB -0.017 28.417 28.738 -0.507 0.000 0.897 176 Q HN 0.176 nan 8.270 nan 0.000 0.427 177 R N 0.671 121.052 120.500 -0.199 0.000 2.103 177 R HA -0.184 4.154 4.340 -0.003 0.000 0.234 177 R C 2.084 178.323 176.300 -0.101 0.000 1.132 177 R CA 1.437 57.462 56.100 -0.125 0.000 0.925 177 R CB -1.258 28.974 30.300 -0.112 0.000 0.842 177 R HN 0.411 nan 8.270 nan 0.000 0.430 178 E N 0.858 120.987 120.200 -0.119 0.000 2.154 178 E HA -0.250 4.098 4.350 -0.003 0.000 0.240 178 E C 1.958 178.515 176.600 -0.072 0.000 1.059 178 E CA 1.740 58.085 56.400 -0.091 0.000 0.954 178 E CB -0.312 29.306 29.700 -0.137 0.000 0.842 178 E HN 0.172 nan 8.360 nan 0.000 0.508 179 I N 0.997 121.496 120.570 -0.117 0.000 2.399 179 I HA -0.255 3.913 4.170 -0.003 0.000 0.254 179 I C 1.882 177.979 176.117 -0.034 0.000 1.146 179 I CA 0.931 62.160 61.300 -0.119 0.000 1.412 179 I CB -0.909 36.894 38.000 -0.329 0.000 1.076 179 I HN 0.172 nan 8.210 nan 0.000 0.432 180 L N -2.037 119.169 121.223 -0.028 0.000 2.791 180 L HA 0.330 4.668 4.340 -0.003 0.000 0.239 180 L C 1.600 178.511 176.870 0.068 0.000 1.203 180 L CA 0.393 55.254 54.840 0.035 0.000 1.002 180 L CB -0.914 41.149 42.059 0.008 0.000 1.295 180 L HN -0.142 nan 8.230 nan 0.000 0.504 181 R N 1.177 121.710 120.500 0.055 0.000 2.146 181 R HA 0.100 4.438 4.340 -0.003 0.000 0.206 181 R C 1.992 178.335 176.300 0.073 0.000 1.049 181 R CA 1.370 57.496 56.100 0.043 0.000 1.029 181 R CB -0.032 30.278 30.300 0.016 0.000 0.949 181 R HN 0.727 nan 8.270 nan 0.000 0.471 182 Q N -1.859 118.001 119.800 0.100 0.000 2.403 182 Q HA 0.092 4.430 4.340 -0.003 0.000 0.203 182 Q C 0.886 176.942 176.000 0.093 0.000 0.932 182 Q CA 0.795 56.644 55.803 0.075 0.000 0.945 182 Q CB 0.170 28.953 28.738 0.074 0.000 1.045 182 Q HN 0.327 nan 8.270 nan 0.000 0.511 183 F N 0.099 120.052 119.950 0.006 0.000 2.577 183 F HA 0.220 4.745 4.527 -0.003 0.000 0.282 183 F C 1.909 177.725 175.800 0.027 0.000 0.957 183 F CA 0.069 58.081 58.000 0.021 0.000 1.168 183 F CB 0.549 39.562 39.000 0.021 0.000 0.958 183 F HN 0.131 nan 8.300 nan 0.000 0.702 184 N N -0.112 118.732 118.700 0.241 0.000 2.387 184 N HA -0.116 4.622 4.740 -0.003 0.000 0.176 184 N C 1.561 177.146 175.510 0.124 0.000 1.022 184 N CA 0.989 54.170 53.050 0.217 0.000 0.883 184 N CB -0.047 38.520 38.487 0.132 0.000 1.019 184 N HN 0.337 nan 8.380 nan 0.000 0.435 185 Q N 0.422 120.271 119.800 0.083 0.000 2.394 185 Q HA 0.114 4.452 4.340 -0.003 0.000 0.218 185 Q C 0.293 176.309 176.000 0.026 0.000 0.907 185 Q CA 0.359 56.190 55.803 0.046 0.000 0.919 185 Q CB 0.135 28.894 28.738 0.034 0.000 1.051 185 Q HN 0.175 nan 8.270 nan 0.000 0.538 186 T N 0.699 115.266 114.554 0.020 0.000 2.801 186 T HA 0.373 4.721 4.350 -0.003 0.000 0.324 186 T C 0.258 174.948 174.700 -0.017 0.000 1.088 186 T CA -0.020 62.081 62.100 0.002 0.000 0.975 186 T CB 0.867 69.738 68.868 0.006 0.000 1.316 186 T HN 0.091 nan 8.240 nan 0.000 0.533 232 R N 0.661 121.168 120.500 0.013 0.000 2.634 232 R HA 0.635 4.973 4.340 -0.003 0.000 0.263 232 R C -1.870 174.440 176.300 0.016 0.000 1.060 232 R CA -0.790 55.318 56.100 0.012 0.000 0.898 232 R CB 1.470 31.776 30.300 0.009 0.000 1.253 232 R HN 0.323 nan 8.270 nan 0.000 0.461 233 R N 3.229 123.738 120.500 0.016 0.000 2.295 233 R HA 0.251 4.589 4.340 -0.003 0.000 0.324 233 R C -0.812 175.500 176.300 0.020 0.000 0.968 233 R CA -0.610 55.501 56.100 0.018 0.000 0.837 233 R CB 0.869 31.179 30.300 0.017 0.000 1.133 233 R HN 0.733 nan 8.270 nan 0.000 0.450 234 N N 1.981 120.694 118.700 0.022 0.000 2.146 234 N HA -0.114 4.624 4.740 -0.003 0.000 0.215 234 N C -0.420 175.106 175.510 0.027 0.000 1.313 234 N CA 0.646 53.709 53.050 0.021 0.000 0.877 234 N CB 0.429 38.929 38.487 0.021 0.000 1.076 234 N HN 0.518 nan 8.380 nan 0.000 0.437 235 R N 0.613 121.128 120.500 0.025 0.000 2.807 235 R HA 0.312 4.649 4.340 -0.003 0.000 0.276 235 R C -0.950 175.379 176.300 0.048 0.000 0.979 235 R CA -0.652 55.477 56.100 0.048 0.000 0.928 235 R CB 0.781 31.108 30.300 0.045 0.000 1.191 235 R HN 0.492 nan 8.270 nan 0.000 0.471 236 F N 2.452 122.363 119.950 -0.064 0.000 2.496 236 F HA 0.285 4.810 4.527 -0.003 0.000 0.344 236 F C -0.407 175.327 175.800 -0.110 0.000 1.155 236 F CA 0.318 58.245 58.000 -0.122 0.000 1.302 236 F CB 0.620 39.495 39.000 -0.208 0.000 1.159 236 F HN 0.223 nan 8.300 nan 0.000 0.595 237 K N 5.809 125.377 120.400 -1.387 0.000 2.615 237 K HA 0.200 4.518 4.320 -0.003 0.000 0.249 237 K C -1.859 174.162 176.600 -0.964 0.000 0.977 237 K CA -0.597 55.196 56.287 -0.823 0.000 0.833 237 K CB 0.409 32.676 32.500 -0.389 0.000 1.208 237 K HN 0.725 nan 8.250 nan 0.000 0.443 238 W N 1.897 122.934 121.300 -0.440 0.000 2.158 238 W HA 0.424 5.082 4.660 -0.003 0.000 0.339 238 W C 1.272 177.724 176.519 -0.113 0.000 1.294 238 W CA -0.019 57.245 57.345 -0.135 0.000 1.231 238 W CB 0.929 30.481 29.460 0.154 0.000 1.143 238 W HN 0.690 nan 8.180 nan 0.000 0.571 239 G N 1.869 110.811 108.800 0.236 0.000 2.473 239 G HA2 0.433 4.391 3.960 -0.003 0.000 0.321 239 G HA3 0.433 4.391 3.960 -0.003 0.000 0.321 239 G C -2.260 172.696 174.900 0.094 0.000 1.200 239 G CA -1.289 43.864 45.100 0.087 0.000 0.963 239 G HN 0.166 nan 8.290 nan 0.000 0.483 240 P HA -0.116 nan 4.420 nan 0.000 0.215 240 P C 2.210 179.533 177.300 0.037 0.000 1.157 240 P CA 2.032 65.164 63.100 0.053 0.000 0.868 240 P CB 0.093 31.820 31.700 0.044 0.000 0.788 241 A N 0.450 123.289 122.820 0.033 0.000 1.879 241 A HA -0.325 3.993 4.320 -0.003 0.000 0.222 241 A C 2.444 180.036 177.584 0.013 0.000 1.368 241 A CA 3.430 55.483 52.037 0.027 0.000 0.707 241 A CB -1.918 17.101 19.000 0.032 0.000 0.846 241 A HN 0.235 nan 8.150 nan 0.000 0.468 242 S N -0.997 114.731 115.700 0.047 0.000 2.420 242 S HA -0.224 4.244 4.470 -0.003 0.000 0.237 242 S C 2.009 176.533 174.600 -0.127 0.000 1.023 242 S CA 1.752 59.987 58.200 0.059 0.000 0.991 242 S CB -0.267 63.125 63.200 0.320 0.000 0.792 242 S HN 0.682 nan 8.310 nan 0.000 0.488 243 Q N 0.767 120.489 119.800 -0.130 0.000 2.269 243 Q HA 0.015 4.353 4.340 -0.003 0.000 0.201 243 Q C 2.187 178.007 176.000 -0.300 0.000 0.946 243 Q CA 0.746 56.340 55.803 -0.348 0.000 0.877 243 Q CB -0.054 28.593 28.738 -0.152 0.000 0.963 243 Q HN 0.667 nan 8.270 nan 0.000 0.472 244 Q N 0.571 120.328 119.800 -0.072 0.000 1.993 244 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 244 Q C 2.021 178.040 176.000 0.032 0.000 0.984 244 Q CA 1.960 57.799 55.803 0.060 0.000 0.837 244 Q CB -0.333 28.435 28.738 0.049 0.000 0.902 244 Q HN 0.657 nan 8.270 nan 0.000 0.423 245 I N -1.263 119.285 120.570 -0.037 0.000 2.830 245 I HA -0.110 4.058 4.170 -0.003 0.000 0.263 245 I C 1.633 177.682 176.117 -0.114 0.000 1.230 245 I CA 0.718 62.001 61.300 -0.028 0.000 1.480 245 I CB -0.062 37.929 38.000 -0.016 0.000 1.095 245 I HN 0.297 nan 8.210 nan 0.000 0.455 246 L N 0.239 121.269 121.223 -0.321 0.000 2.044 246 L HA -0.155 4.183 4.340 -0.003 0.000 0.205 246 L C 2.541 179.260 176.870 -0.252 0.000 1.075 246 L CA 1.602 56.093 54.840 -0.581 0.000 0.747 246 L CB -0.609 40.529 42.059 -1.536 0.000 0.903 246 L HN 0.182 nan 8.230 nan 0.000 0.435 247 Y N -0.184 120.092 120.300 -0.041 0.000 2.274 247 Y HA -0.297 4.251 4.550 -0.003 0.000 0.290 247 Y C 2.668 178.659 175.900 0.152 0.000 1.145 247 Y CA 0.793 58.987 58.100 0.157 0.000 1.203 247 Y CB -0.252 38.288 38.460 0.133 0.000 0.984 247 Y HN 0.283 nan 8.280 nan 0.000 0.533 248 Q N 0.334 120.276 119.800 0.235 0.000 1.948 248 Q HA -0.238 4.100 4.340 -0.003 0.000 0.205 248 Q C 2.614 178.729 176.000 0.191 0.000 0.992 248 Q CA 1.463 57.370 55.803 0.172 0.000 0.849 248 Q CB -0.612 28.191 28.738 0.108 0.000 0.918 248 Q HN 0.500 nan 8.270 nan 0.000 0.421 249 A N 0.044 122.967 122.820 0.172 0.000 2.204 249 A HA -0.233 4.085 4.320 -0.003 0.000 0.220 249 A C 1.729 179.520 177.584 0.345 0.000 1.165 249 A CA 1.363 53.532 52.037 0.218 0.000 0.671 249 A CB -0.786 18.350 19.000 0.226 0.000 0.792 249 A HN 0.571 nan 8.150 nan 0.000 0.473 250 Y N 1.170 121.571 120.300 0.167 0.000 2.201 250 Y HA -0.128 4.420 4.550 -0.004 0.000 0.292 250 Y C 1.900 177.888 175.900 0.146 0.000 1.119 250 Y CA 1.252 59.451 58.100 0.165 0.000 1.127 250 Y CB 0.056 38.574 38.460 0.097 0.000 1.019 250 Y HN 0.494 nan 8.280 nan 0.000 0.514 251 D N 0.165 120.584 120.400 0.032 0.000 2.378 251 D HA -0.142 4.496 4.640 -0.003 0.000 0.227 251 D C 1.731 177.977 176.300 -0.090 0.000 1.012 251 D CA 0.602 54.519 54.000 -0.137 0.000 0.905 251 D CB -0.532 40.287 40.800 0.032 0.000 0.895 251 D HN 0.474 nan 8.370 nan 0.000 0.532 252 R N -0.135 120.356 120.500 -0.015 0.000 2.123 252 R HA 0.091 4.429 4.340 -0.003 0.000 0.209 252 R C 0.421 176.732 176.300 0.018 0.000 1.078 252 R CA 0.201 56.312 56.100 0.018 0.000 1.028 252 R CB 0.343 30.682 30.300 0.064 0.000 0.939 252 R HN 0.170 nan 8.270 nan 0.000 0.463 253 Q N 0.396 120.241 119.800 0.075 0.000 2.334 253 Q HA 0.161 4.499 4.340 -0.003 0.000 0.249 253 Q C -0.759 175.355 176.000 0.191 0.000 0.909 253 Q CA -0.617 55.238 55.803 0.088 0.000 0.823 253 Q CB 1.697 30.489 28.738 0.090 0.000 1.353 253 Q HN 0.027 nan 8.270 nan 0.000 0.433 254 K N 1.664 122.113 120.400 0.081 0.000 2.063 254 K HA -0.059 4.259 4.320 -0.003 0.000 0.208 254 K C -0.208 176.621 176.600 0.381 0.000 1.048 254 K CA 1.387 57.775 56.287 0.167 0.000 0.928 254 K CB -0.054 32.497 32.500 0.086 0.000 0.713 254 K HN 0.370 nan 8.250 nan 0.000 0.442 255 N N 0.749 119.581 118.700 0.220 0.000 2.573 255 N HA 0.270 5.008 4.740 -0.003 0.000 0.262 255 N C -2.914 172.610 175.510 0.022 0.000 1.029 255 N CA -1.451 51.705 53.050 0.176 0.000 0.882 255 N CB 1.648 40.212 38.487 0.128 0.000 1.204 255 N HN -0.086 nan 8.380 nan 0.000 0.519 256 P HA 0.181 nan 4.420 nan 0.000 0.276 256 P C -0.591 176.567 177.300 -0.237 0.000 1.235 256 P CA -0.224 62.724 63.100 -0.253 0.000 0.772 256 P CB 1.114 32.464 31.700 -0.583 0.000 0.871 257 S N 1.828 117.431 115.700 -0.163 0.000 2.509 257 S HA 0.216 4.684 4.470 -0.003 0.000 0.297 257 S C 1.295 175.798 174.600 -0.161 0.000 1.118 257 S CA -0.658 57.448 58.200 -0.158 0.000 1.074 257 S CB 0.711 63.850 63.200 -0.102 0.000 1.038 257 S HN 0.427 nan 8.310 nan 0.000 0.498 258 K N 2.524 122.814 120.400 -0.182 0.000 2.162 258 K HA -0.305 4.013 4.320 -0.003 0.000 0.219 258 K C 1.819 178.343 176.600 -0.126 0.000 1.038 258 K CA 2.715 58.900 56.287 -0.171 0.000 0.946 258 K CB -0.386 32.030 32.500 -0.140 0.000 0.783 258 K HN 0.783 nan 8.250 nan 0.000 0.470 259 E N 0.083 120.226 120.200 -0.097 0.000 2.033 259 E HA -0.328 4.020 4.350 -0.003 0.000 0.199 259 E C 1.907 178.460 176.600 -0.079 0.000 1.011 259 E CA 1.892 58.248 56.400 -0.073 0.000 0.815 259 E CB -0.253 29.414 29.700 -0.055 0.000 0.755 259 E HN 0.426 nan 8.360 nan 0.000 0.451 260 E N 0.743 120.887 120.200 -0.093 0.000 2.037 260 E HA -0.264 4.084 4.350 -0.003 0.000 0.214 260 E C 2.094 178.622 176.600 -0.120 0.000 1.041 260 E CA 2.454 58.795 56.400 -0.098 0.000 0.872 260 E CB -0.273 29.358 29.700 -0.115 0.000 0.785 260 E HN 0.307 nan 8.360 nan 0.000 0.476 261 R N 0.187 120.569 120.500 -0.196 0.000 2.223 261 R HA -0.264 4.073 4.340 -0.003 0.000 0.229 261 R C 2.492 178.734 176.300 -0.098 0.000 1.105 261 R CA 1.899 57.878 56.100 -0.203 0.000 0.880 261 R CB -0.936 29.214 30.300 -0.251 0.000 0.853 261 R HN 0.309 nan 8.270 nan 0.000 0.429 262 E N -0.003 120.145 120.200 -0.086 0.000 2.399 262 E HA -0.371 3.977 4.350 -0.003 0.000 0.231 262 E C 1.909 178.492 176.600 -0.028 0.000 1.124 262 E CA 2.072 58.441 56.400 -0.051 0.000 0.941 262 E CB -0.223 29.445 29.700 -0.054 0.000 0.790 262 E HN 0.522 nan 8.360 nan 0.000 0.461 263 A N 0.109 122.911 122.820 -0.030 0.000 1.858 263 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 263 A C 2.177 179.761 177.584 -0.000 0.000 1.190 263 A CA 1.558 53.587 52.037 -0.014 0.000 0.617 263 A CB -0.704 18.288 19.000 -0.013 0.000 0.827 263 A HN 0.291 nan 8.150 nan 0.000 0.443 264 L N -0.288 120.936 121.223 0.001 0.000 2.042 264 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 264 L C 2.525 179.417 176.870 0.037 0.000 1.076 264 L CA 1.184 56.036 54.840 0.020 0.000 0.749 264 L CB -0.487 41.587 42.059 0.025 0.000 0.893 264 L HN 0.271 nan 8.230 nan 0.000 0.432 265 V N 0.034 119.966 119.914 0.030 0.000 2.453 265 V HA -0.287 3.831 4.120 -0.003 0.000 0.252 265 V C 2.326 178.441 176.094 0.035 0.000 1.068 265 V CA 1.966 64.288 62.300 0.036 0.000 1.070 265 V CB -0.594 31.235 31.823 0.010 0.000 0.664 265 V HN 0.563 nan 8.190 nan 0.000 0.461 266 E N -0.522 119.693 120.200 0.024 0.000 2.318 266 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 266 E C 1.966 178.585 176.600 0.031 0.000 0.998 266 E CA 0.388 56.803 56.400 0.025 0.000 0.859 266 E CB 0.139 29.847 29.700 0.014 0.000 0.812 266 E HN 0.710 nan 8.360 nan 0.000 0.492 267 E N 0.961 121.179 120.200 0.031 0.000 2.006 267 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 267 E C 2.107 178.732 176.600 0.043 0.000 0.993 267 E CA 1.592 58.011 56.400 0.031 0.000 0.808 267 E CB 0.035 29.749 29.700 0.025 0.000 0.764 267 E HN 0.156 nan 8.360 nan 0.000 0.449 268 C N 0.562 119.897 119.300 0.059 0.000 2.396 268 C HA -0.170 4.288 4.460 -0.003 0.000 0.281 268 C C 2.366 177.406 174.990 0.084 0.000 1.208 268 C CA 1.161 60.230 59.018 0.087 0.000 1.754 268 C CB -1.610 26.229 27.740 0.164 0.000 2.044 268 C HN 0.600 nan 8.230 nan 0.000 0.449 269 N N -0.461 118.290 118.700 0.084 0.000 2.251 269 N HA -0.255 4.483 4.740 -0.003 0.000 0.196 269 N C 1.907 177.457 175.510 0.066 0.000 0.993 269 N CA 1.416 54.509 53.050 0.073 0.000 0.896 269 N CB -0.145 38.376 38.487 0.056 0.000 0.994 269 N HN 0.561 nan 8.380 nan 0.000 0.452 270 R N -0.204 120.329 120.500 0.056 0.000 2.090 270 R HA 0.116 4.454 4.340 -0.003 0.000 0.219 270 R C 2.297 178.628 176.300 0.051 0.000 1.100 270 R CA 0.842 56.972 56.100 0.050 0.000 0.991 270 R CB -0.031 30.292 30.300 0.038 0.000 0.893 270 R HN 0.138 nan 8.270 nan 0.000 0.443 271 A N 1.441 124.291 122.820 0.049 0.000 1.855 271 A HA -0.159 4.159 4.320 -0.003 0.000 0.215 271 A C 1.712 179.319 177.584 0.038 0.000 1.191 271 A CA 1.243 53.304 52.037 0.039 0.000 0.613 271 A CB -0.364 18.657 19.000 0.036 0.000 0.829 271 A HN 0.182 nan 8.150 nan 0.000 0.442 272 E N -0.253 119.978 120.200 0.051 0.000 2.277 272 E HA -0.294 4.054 4.350 -0.003 0.000 0.216 272 E C 2.056 178.688 176.600 0.055 0.000 1.068 272 E CA 1.688 58.117 56.400 0.049 0.000 0.866 272 E CB -1.019 28.725 29.700 0.075 0.000 0.749 272 E HN 0.674 nan 8.360 nan 0.000 0.465 273 C N 0.165 119.511 119.300 0.077 0.000 2.485 273 C HA 0.078 4.536 4.460 -0.003 0.000 0.277 273 C C 2.842 177.865 174.990 0.055 0.000 1.376 273 C CA -0.284 58.796 59.018 0.103 0.000 1.759 273 C CB -0.946 26.867 27.740 0.122 0.000 1.970 273 C HN 0.372 nan 8.230 nan 0.000 0.509 274 L N 0.506 121.749 121.223 0.033 0.000 1.989 274 L HA -0.275 4.063 4.340 -0.003 0.000 0.211 274 L C 2.800 179.658 176.870 -0.019 0.000 1.071 274 L CA 1.844 56.692 54.840 0.013 0.000 0.749 274 L CB -0.834 41.232 42.059 0.011 0.000 0.890 274 L HN 0.439 nan 8.230 nan 0.000 0.431 275 Q N 0.467 120.246 119.800 -0.035 0.000 2.152 275 Q HA -0.217 4.121 4.340 -0.003 0.000 0.206 275 Q C 1.506 177.414 176.000 -0.154 0.000 0.985 275 Q CA 1.644 57.398 55.803 -0.082 0.000 0.863 275 Q CB 0.123 28.810 28.738 -0.086 0.000 0.904 275 Q HN 0.523 nan 8.270 nan 0.000 0.422 276 R N -1.166 119.232 120.500 -0.171 0.000 2.552 276 R HA 0.301 4.639 4.340 -0.003 0.000 0.314 276 R C 0.356 176.553 176.300 -0.170 0.000 1.041 276 R CA 0.317 56.234 56.100 -0.304 0.000 1.076 276 R CB 0.066 30.079 30.300 -0.479 0.000 1.290 276 R HN 0.159 nan 8.270 nan 0.000 0.563 277 G N 1.402 110.154 108.800 -0.081 0.000 2.370 277 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.293 277 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.293 277 G C 0.021 174.929 174.900 0.014 0.000 0.992 277 G CA 0.515 45.601 45.100 -0.025 0.000 1.247 277 G HN 0.488 nan 8.290 nan 0.000 0.505 278 V N -2.970 116.980 119.914 0.061 0.000 3.112 278 V HA 0.952 5.070 4.120 -0.003 0.000 0.310 278 V C 0.308 176.478 176.094 0.126 0.000 1.364 278 V CA -0.218 62.166 62.300 0.140 0.000 1.058 278 V CB 1.523 33.548 31.823 0.337 0.000 1.079 278 V HN 1.564 nan 8.190 nan 0.000 0.463 279 S N 0.441 116.224 115.700 0.138 0.000 2.525 279 S HA 0.550 5.018 4.470 -0.003 0.000 0.278 279 S C -1.593 173.054 174.600 0.078 0.000 1.234 279 S CA -1.145 57.106 58.200 0.086 0.000 1.058 279 S CB 1.190 64.428 63.200 0.063 0.000 0.983 279 S HN 0.713 nan 8.310 nan 0.000 0.495 280 P HA -0.077 nan 4.420 nan 0.000 0.222 280 P C -0.075 177.246 177.300 0.036 0.000 1.139 280 P CA 0.918 64.047 63.100 0.049 0.000 0.790 280 P CB -0.318 31.404 31.700 0.036 0.000 0.757 281 S N 0.068 115.787 115.700 0.030 0.000 2.584 281 S HA 0.165 4.633 4.470 -0.003 0.000 0.273 281 S C 0.429 175.028 174.600 -0.001 0.000 1.311 281 S CA -0.870 57.337 58.200 0.012 0.000 1.034 281 S CB 0.574 63.778 63.200 0.006 0.000 0.939 281 S HN 0.075 nan 8.310 nan 0.000 0.513 282 K N 0.493 120.884 120.400 -0.014 0.000 3.730 282 K HA -0.260 4.058 4.320 -0.003 0.000 0.276 282 K C 0.622 177.180 176.600 -0.070 0.000 0.904 282 K CA 0.404 56.673 56.287 -0.030 0.000 0.741 282 K CB -1.446 31.013 32.500 -0.068 0.000 1.542 282 K HN 0.844 nan 8.250 nan 0.000 0.446 283 A N 1.033 123.851 122.820 -0.004 0.000 2.255 283 A HA -0.086 4.231 4.320 -0.003 0.000 0.206 283 A C 1.289 178.857 177.584 -0.027 0.000 1.193 283 A CA 1.128 53.168 52.037 0.005 0.000 0.794 283 A CB -0.429 18.602 19.000 0.052 0.000 0.794 283 A HN 0.753 nan 8.150 nan 0.000 0.481 284 H N -0.323 118.667 119.070 -0.134 0.000 2.521 284 H HA -0.002 4.552 4.556 -0.003 0.000 0.286 284 H C 1.969 177.181 175.328 -0.193 0.000 1.034 284 H CA 1.415 57.388 56.048 -0.125 0.000 1.278 284 H CB -0.053 29.645 29.762 -0.107 0.000 1.386 284 H HN 0.372 nan 8.280 nan 0.000 0.567 285 G N -0.352 108.214 108.800 -0.390 0.000 2.744 285 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.211 285 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.211 285 G C 1.532 176.339 174.900 -0.154 0.000 1.143 285 G CA 0.092 44.827 45.100 -0.608 0.000 0.788 285 G HN 0.387 nan 8.290 nan 0.000 0.534 286 L N -0.260 120.963 121.223 0.000 0.000 2.093 286 L HA 0.089 4.427 4.340 -0.003 0.000 0.208 286 L C 2.362 179.269 176.870 0.061 0.000 1.085 286 L CA 1.314 56.252 54.840 0.165 0.000 0.755 286 L CB -0.416 41.699 42.059 0.093 0.000 0.904 286 L HN 0.444 nan 8.230 nan 0.000 0.435 287 G N -0.631 108.132 108.800 -0.061 0.000 3.127 287 G HA2 -0.432 3.526 3.960 -0.003 0.000 0.280 287 G HA3 -0.432 3.526 3.960 -0.003 0.000 0.280 287 G C 1.021 175.888 174.900 -0.055 0.000 1.491 287 G CA 0.530 45.562 45.100 -0.112 0.000 1.029 287 G HN 0.260 nan 8.290 nan 0.000 0.582 288 S N 0.772 116.469 115.700 -0.005 0.000 2.387 288 S HA -0.013 4.455 4.470 -0.003 0.000 0.226 288 S C 1.826 176.484 174.600 0.097 0.000 1.026 288 S CA 1.999 60.217 58.200 0.030 0.000 0.972 288 S CB -0.311 62.902 63.200 0.022 0.000 0.814 288 S HN 0.546 nan 8.310 nan 0.000 0.477 289 N N 0.739 119.458 118.700 0.032 0.000 2.322 289 N HA 0.235 4.973 4.740 -0.003 0.000 0.194 289 N C -0.492 175.102 175.510 0.140 0.000 1.126 289 N CA -0.197 52.805 53.050 -0.080 0.000 0.845 289 N CB 0.050 38.442 38.487 -0.158 0.000 0.976 289 N HN 0.241 nan 8.380 nan 0.000 0.475 290 L N 1.755 123.058 121.223 0.133 0.000 2.678 290 L HA -0.051 4.286 4.340 -0.003 0.000 0.285 290 L C -0.115 176.822 176.870 0.113 0.000 1.233 290 L CA 0.466 55.368 54.840 0.103 0.000 0.920 290 L CB 0.043 42.099 42.059 -0.006 0.000 1.176 290 L HN -0.095 nan 8.230 nan 0.000 0.495 291 V N 4.855 124.800 119.914 0.052 0.000 2.834 291 V HA 0.627 4.745 4.120 -0.003 0.000 0.301 291 V C 0.614 176.599 176.094 -0.182 0.000 1.066 291 V CA 0.155 62.359 62.300 -0.161 0.000 1.052 291 V CB 1.277 33.083 31.823 -0.029 0.000 1.021 291 V HN 1.041 nan 8.190 nan 0.000 0.480 292 T N 0.041 114.429 114.554 -0.278 0.000 2.754 292 T HA 0.458 4.805 4.350 -0.003 0.000 0.296 292 T C 0.485 175.147 174.700 -0.064 0.000 1.205 292 T CA -0.565 61.451 62.100 -0.139 0.000 1.009 292 T CB 1.864 70.649 68.868 -0.139 0.000 1.368 292 T HN 0.414 nan 8.240 nan 0.000 0.509 293 E N 0.537 120.719 120.200 -0.031 0.000 2.005 293 E HA -0.054 4.294 4.350 -0.003 0.000 0.198 293 E C 2.123 178.762 176.600 0.065 0.000 1.010 293 E CA 1.606 58.006 56.400 0.001 0.000 0.825 293 E CB -1.059 28.619 29.700 -0.037 0.000 0.769 293 E HN 0.407 nan 8.360 nan 0.000 0.456 294 V N 0.886 120.830 119.914 0.052 0.000 2.469 294 V HA -0.297 3.821 4.120 -0.003 0.000 0.251 294 V C 2.267 178.456 176.094 0.160 0.000 1.064 294 V CA 1.783 64.174 62.300 0.151 0.000 1.066 294 V CB -0.226 31.663 31.823 0.109 0.000 0.667 294 V HN 0.215 nan 8.190 nan 0.000 0.461 295 R N -0.778 119.724 120.500 0.004 0.000 2.070 295 R HA -0.129 4.209 4.340 -0.003 0.000 0.232 295 R C 2.197 178.686 176.300 0.315 0.000 1.138 295 R CA 1.830 57.895 56.100 -0.057 0.000 0.936 295 R CB -0.730 29.286 30.300 -0.474 0.000 0.839 295 R HN 0.468 nan 8.270 nan 0.000 0.429 296 V N 1.021 121.153 119.914 0.364 0.000 2.313 296 V HA -0.342 3.776 4.120 -0.003 0.000 0.253 296 V C 2.173 178.629 176.094 0.604 0.000 1.070 296 V CA 2.039 64.659 62.300 0.534 0.000 1.057 296 V CB -0.870 31.114 31.823 0.269 0.000 0.653 296 V HN 0.350 nan 8.190 nan 0.000 0.450 297 Y N 2.072 122.506 120.300 0.224 0.000 2.030 297 Y HA -0.299 4.249 4.550 -0.003 0.000 0.274 297 Y C 2.360 178.453 175.900 0.321 0.000 1.153 297 Y CA 2.132 60.348 58.100 0.193 0.000 1.115 297 Y CB -1.205 37.315 38.460 0.101 0.000 0.969 297 Y HN 0.421 nan 8.280 nan 0.000 0.488 298 N N -1.316 117.558 118.700 0.291 0.000 2.519 298 N HA -0.198 4.540 4.740 -0.003 0.000 0.186 298 N C 1.264 176.962 175.510 0.314 0.000 1.062 298 N CA 0.707 53.816 53.050 0.098 0.000 0.910 298 N CB -0.525 38.016 38.487 0.089 0.000 0.958 298 N HN 0.531 nan 8.380 nan 0.000 0.445 299 W N -0.039 121.441 121.300 0.299 0.000 3.047 299 W HA 0.199 4.857 4.660 -0.003 0.000 0.250 299 W C 0.767 177.273 176.519 -0.022 0.000 1.314 299 W CA 0.196 57.612 57.345 0.117 0.000 1.540 299 W CB -0.013 29.454 29.460 0.011 0.000 1.127 299 W HN -0.046 nan 8.180 nan 0.000 0.679 300 F N 0.096 120.260 119.950 0.357 0.000 2.092 300 F HA -0.010 4.516 4.527 -0.003 0.000 0.286 300 F C 2.656 178.447 175.800 -0.016 0.000 1.116 300 F CA 1.727 59.855 58.000 0.212 0.000 1.185 300 F CB -1.151 38.079 39.000 0.383 0.000 1.034 300 F HN -0.142 nan 8.300 nan 0.000 0.479 301 A N 0.215 123.183 122.820 0.248 0.000 1.958 301 A HA -0.220 4.098 4.320 -0.003 0.000 0.221 301 A C 0.892 178.416 177.584 -0.101 0.000 1.178 301 A CA 1.847 53.910 52.037 0.042 0.000 0.642 301 A CB -1.051 17.899 19.000 -0.085 0.000 0.816 301 A HN 0.475 nan 8.150 nan 0.000 0.453 302 N N -0.455 118.138 118.700 -0.177 0.000 3.324 302 N HA 0.259 4.997 4.740 -0.003 0.000 0.302 302 N C 0.269 175.496 175.510 -0.473 0.000 1.360 302 N CA -0.076 52.828 53.050 -0.243 0.000 1.190 302 N CB 0.879 39.257 38.487 -0.182 0.000 1.462 302 N HN 0.294 nan 8.380 nan 0.000 0.532 303 R N -0.143 120.088 120.500 -0.449 0.000 2.517 303 R HA 0.203 4.541 4.340 -0.003 0.000 0.228 303 R C 1.242 177.330 176.300 -0.354 0.000 0.950 303 R CA 0.019 55.717 56.100 -0.669 0.000 1.314 303 R CB 0.654 30.220 30.300 -1.224 0.000 1.739 303 R HN 0.205 nan 8.270 nan 0.000 0.481 304 R N 0.913 121.328 120.500 -0.142 0.000 2.040 304 R HA 0.124 4.462 4.340 -0.003 0.000 0.209 304 R C 1.171 177.472 176.300 0.001 0.000 1.281 304 R CA 0.398 56.528 56.100 0.049 0.000 1.064 304 R CB -0.271 30.098 30.300 0.115 0.000 0.950 304 R HN -0.021 nan 8.270 nan 0.000 0.462 305 K N 2.474 122.858 120.400 -0.028 0.000 2.818 305 K HA -0.137 4.180 4.320 -0.003 0.000 0.222 305 K C 0.381 176.946 176.600 -0.058 0.000 0.929 305 K CA 1.275 57.540 56.287 -0.036 0.000 1.026 305 K CB -0.242 32.236 32.500 -0.036 0.000 0.853 305 K HN 0.304 nan 8.250 nan 0.000 0.473 306 E N 0.779 120.938 120.200 -0.068 0.000 3.293 306 E HA 0.003 4.351 4.350 -0.003 0.000 0.174 306 E C 0.074 176.636 176.600 -0.063 0.000 0.958 306 E CA -0.194 56.155 56.400 -0.086 0.000 1.352 306 E CB 0.414 30.023 29.700 -0.152 0.000 1.066 306 E HN 0.596 nan 8.360 nan 0.000 0.448 307 E N -0.679 119.504 120.200 -0.029 0.000 2.606 307 E HA 0.367 4.715 4.350 -0.003 0.000 0.224 307 E C 0.653 177.249 176.600 -0.006 0.000 0.930 307 E CA 0.005 56.399 56.400 -0.009 0.000 1.125 307 E CB 0.626 30.343 29.700 0.029 0.000 1.123 307 E HN 0.173 nan 8.360 nan 0.000 0.522 308 A N 0.000 122.815 122.820 -0.008 0.000 2.254 308 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 308 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 308 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 308 A HN 0.000 nan 8.150 nan 0.000 0.486