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 2j1w_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPAQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENLR 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.606 174.600 0.009 0.000 1.055 96 S CA 0.000 58.204 58.200 0.006 0.000 1.107 96 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 97 V N 1.638 121.554 119.914 0.003 0.000 2.668 97 V HA 0.598 4.718 4.120 0.000 0.000 0.304 97 V C -2.611 173.480 176.094 -0.005 0.000 1.071 97 V CA -1.330 60.972 62.300 0.004 0.000 0.894 97 V CB 1.419 33.249 31.823 0.012 0.000 1.008 97 V HN 0.938 nan 8.190 nan 0.000 0.425 98 P HA 0.227 nan 4.420 nan 0.000 0.271 98 P C -0.121 177.174 177.300 -0.008 0.000 1.216 98 P CA 0.158 63.250 63.100 -0.014 0.000 0.776 98 P CB 0.591 32.278 31.700 -0.022 0.000 0.881 99 S N 1.181 116.877 115.700 -0.006 0.000 2.572 99 S HA 0.052 4.522 4.470 0.000 0.000 0.279 99 S C 0.690 175.297 174.600 0.012 0.000 1.341 99 S CA -0.243 57.957 58.200 -0.000 0.000 1.043 99 S CB 0.177 63.373 63.200 -0.007 0.000 0.887 99 S HN 0.585 nan 8.310 nan 0.000 0.516 100 Q N 1.511 121.322 119.800 0.019 0.000 2.139 100 Q HA 0.335 4.675 4.340 0.000 0.000 0.219 100 Q C -0.290 175.743 176.000 0.055 0.000 0.805 100 Q CA -0.623 55.198 55.803 0.031 0.000 1.024 100 Q CB 0.016 28.764 28.738 0.016 0.000 1.163 100 Q HN 0.423 nan 8.270 nan 0.000 0.485 101 K N 2.070 122.502 120.400 0.053 0.000 2.416 101 K HA 0.101 4.421 4.320 0.000 0.000 0.283 101 K C -0.654 176.020 176.600 0.123 0.000 1.037 101 K CA 0.292 56.620 56.287 0.068 0.000 0.995 101 K CB 0.736 33.258 32.500 0.037 0.000 0.938 101 K HN 0.019 nan 8.250 nan 0.000 0.475 102 T N 5.099 119.733 114.554 0.134 0.000 2.888 102 T HA 0.050 4.400 4.350 0.000 0.000 0.301 102 T C -1.099 173.752 174.700 0.252 0.000 1.001 102 T CA 0.442 62.647 62.100 0.176 0.000 1.147 102 T CB -0.095 68.855 68.868 0.136 0.000 0.931 102 T HN 0.477 nan 8.240 nan 0.000 0.541 103 Y N 2.563 122.931 120.300 0.113 0.000 2.301 103 Y HA 0.255 4.805 4.550 0.000 0.000 0.325 103 Y C 0.754 176.747 175.900 0.155 0.000 1.103 103 Y CA -0.989 57.175 58.100 0.106 0.000 1.182 103 Y CB 0.858 39.369 38.460 0.085 0.000 1.139 103 Y HN 0.652 nan 8.280 nan 0.000 0.443 104 Q N 4.072 123.800 119.800 -0.121 0.000 2.230 104 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 104 Q C 1.137 176.903 176.000 -0.390 0.000 0.963 104 Q CA 1.039 56.759 55.803 -0.140 0.000 0.866 104 Q CB 0.110 28.813 28.738 -0.058 0.000 0.931 104 Q HN 1.050 nan 8.270 nan 0.000 0.452 105 G N 0.385 108.624 108.800 -0.935 0.000 2.752 105 G HA2 -0.308 3.652 3.960 0.000 0.000 0.234 105 G HA3 -0.308 3.652 3.960 0.000 0.000 0.234 105 G C 0.466 175.157 174.900 -0.348 0.000 1.367 105 G CA -0.034 44.528 45.100 -0.896 0.000 0.879 105 G HN 0.255 nan 8.290 nan 0.000 0.563 106 S N -0.749 114.762 115.700 -0.315 0.000 2.442 106 S HA -0.066 4.404 4.470 0.000 0.000 0.236 106 S C 1.602 175.872 174.600 -0.551 0.000 1.007 106 S CA 2.306 60.246 58.200 -0.433 0.000 0.965 106 S CB -0.215 62.632 63.200 -0.587 0.000 0.773 106 S HN 0.512 nan 8.310 nan 0.000 0.504 107 Y N 0.638 120.887 120.300 -0.084 0.000 2.457 107 Y HA 0.370 4.920 4.550 0.000 0.000 0.263 107 Y C 1.603 177.498 175.900 -0.009 0.000 1.164 107 Y CA -0.370 57.700 58.100 -0.051 0.000 1.274 107 Y CB -0.293 38.116 38.460 -0.085 0.000 1.097 107 Y HN 0.243 nan 8.280 nan 0.000 0.523 108 G N 1.085 109.918 108.800 0.055 0.000 2.298 108 G HA2 -0.346 3.614 3.960 0.000 0.000 0.287 108 G HA3 -0.346 3.614 3.960 0.000 0.000 0.287 108 G C -0.175 174.799 174.900 0.123 0.000 1.075 108 G CA -0.161 44.973 45.100 0.056 0.000 0.960 108 G HN 0.329 nan 8.290 nan 0.000 0.502 109 F N 2.278 122.216 119.950 -0.021 0.000 2.456 109 F HA 0.696 5.223 4.527 0.000 0.000 0.358 109 F C 0.746 176.563 175.800 0.028 0.000 1.095 109 F CA -0.596 57.405 58.000 0.001 0.000 1.216 109 F CB 0.627 39.603 39.000 -0.040 0.000 1.125 109 F HN 0.578 nan 8.300 nan 0.000 0.549 110 R N 6.137 126.179 120.500 -0.764 0.000 2.690 110 R HA 0.451 4.791 4.340 0.000 0.000 0.269 110 R C -2.233 173.728 176.300 -0.564 0.000 1.037 110 R CA -0.881 54.857 56.100 -0.604 0.000 0.877 110 R CB 0.657 30.830 30.300 -0.213 0.000 1.255 110 R HN 0.754 nan 8.270 nan 0.000 0.467 111 L N 0.183 121.185 121.223 -0.367 0.000 2.439 111 L HA 0.801 5.141 4.340 0.000 0.000 0.259 111 L C 0.753 177.498 176.870 -0.208 0.000 1.129 111 L CA -0.562 54.097 54.840 -0.302 0.000 0.803 111 L CB 1.512 43.391 42.059 -0.301 0.000 1.161 111 L HN 0.943 nan 8.230 nan 0.000 0.462 112 G N 0.261 108.843 108.800 -0.363 0.000 2.706 112 G HA2 0.692 4.652 3.960 0.000 0.000 0.297 112 G HA3 0.692 4.652 3.960 0.000 0.000 0.297 112 G C -1.749 172.720 174.900 -0.718 0.000 1.403 112 G CA -0.294 44.666 45.100 -0.233 0.000 0.954 112 G HN 0.233 nan 8.290 nan 0.000 0.500 113 F N 0.004 119.784 119.950 -0.284 0.000 2.588 113 F HA 0.565 5.092 4.527 0.000 0.000 0.314 113 F C 0.571 176.190 175.800 -0.303 0.000 1.069 113 F CA -0.869 56.918 58.000 -0.355 0.000 0.931 113 F CB 1.996 40.593 39.000 -0.671 0.000 1.260 113 F HN 0.217 nan 8.300 nan 0.000 0.465 114 L N 2.071 123.280 121.223 -0.024 0.000 2.476 114 L HA 0.183 4.523 4.340 0.000 0.000 0.255 114 L C 0.022 176.770 176.870 -0.203 0.000 1.218 114 L CA -0.415 54.379 54.840 -0.077 0.000 0.819 114 L CB 0.229 42.314 42.059 0.043 0.000 1.119 114 L HN 0.515 nan 8.230 nan 0.000 0.485 115 H N 0.546 119.698 119.070 0.136 0.000 2.680 115 H HA 0.181 4.737 4.556 0.000 0.000 0.260 115 H C 0.196 175.581 175.328 0.095 0.000 1.328 115 H CA -0.234 55.886 56.048 0.120 0.000 1.269 115 H CB 1.012 30.829 29.762 0.092 0.000 1.446 115 H HN 0.552 nan 8.280 nan 0.000 0.527 116 S N 1.413 117.204 115.700 0.153 0.000 2.528 116 S HA 0.156 4.626 4.470 0.000 0.000 0.219 116 S C 1.384 176.039 174.600 0.091 0.000 0.985 116 S CA 0.332 58.602 58.200 0.116 0.000 0.914 116 S CB 0.448 63.712 63.200 0.107 0.000 0.776 116 S HN 0.996 nan 8.310 nan 0.000 0.526 117 G N 1.498 110.352 108.800 0.090 0.000 2.760 117 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 117 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 117 G C 0.185 175.094 174.900 0.014 0.000 1.359 117 G CA -0.061 45.069 45.100 0.049 0.000 0.861 117 G HN 0.665 nan 8.290 nan 0.000 0.541 118 T N -2.372 112.176 114.554 -0.010 0.000 3.252 118 T HA 0.725 5.075 4.350 0.000 0.000 0.286 118 T C 0.926 175.607 174.700 -0.030 0.000 1.013 118 T CA 1.299 63.373 62.100 -0.044 0.000 0.914 118 T CB 0.390 69.209 68.868 -0.082 0.000 1.131 118 T HN 2.252 nan 8.240 nan 0.000 0.529 119 A N 1.922 124.738 122.820 -0.007 0.000 2.531 119 A HA 0.291 4.611 4.320 0.000 0.000 0.236 119 A C 1.679 179.262 177.584 -0.002 0.000 1.062 119 A CA -0.014 52.022 52.037 -0.002 0.000 0.760 119 A CB 0.186 19.192 19.000 0.011 0.000 0.995 119 A HN 0.555 nan 8.150 nan 0.000 0.501 120 K N 1.353 121.751 120.400 -0.003 0.000 2.173 120 K HA -0.216 4.104 4.320 0.000 0.000 0.207 120 K C 1.818 178.426 176.600 0.015 0.000 1.046 120 K CA 2.145 58.433 56.287 0.001 0.000 0.929 120 K CB -0.144 32.357 32.500 0.002 0.000 0.720 120 K HN 0.875 nan 8.250 nan 0.000 0.453 121 S N -0.174 115.538 115.700 0.020 0.000 2.496 121 S HA 0.012 4.482 4.470 0.000 0.000 0.224 121 S C 0.862 175.487 174.600 0.040 0.000 0.996 121 S CA -0.077 58.142 58.200 0.031 0.000 0.927 121 S CB -0.099 63.118 63.200 0.029 0.000 0.774 121 S HN 0.127 nan 8.310 nan 0.000 0.524 122 V N 3.680 123.617 119.914 0.038 0.000 2.814 122 V HA 0.071 4.191 4.120 0.000 0.000 0.307 122 V C 1.756 177.891 176.094 0.069 0.000 1.089 122 V CA 1.386 63.717 62.300 0.051 0.000 1.212 122 V CB 1.007 32.857 31.823 0.045 0.000 0.912 122 V HN 0.750 nan 8.190 nan 0.000 0.497 123 T N 1.990 116.593 114.554 0.082 0.000 3.015 123 T HA 0.158 4.508 4.350 0.000 0.000 0.250 123 T C 0.394 175.168 174.700 0.123 0.000 1.057 123 T CA 0.483 62.643 62.100 0.099 0.000 1.066 123 T CB -0.009 68.915 68.868 0.093 0.000 0.959 123 T HN 0.764 nan 8.240 nan 0.000 0.488 124 C N 1.471 120.847 119.300 0.127 0.000 2.752 124 C HA 0.738 5.198 4.460 0.000 0.000 0.360 124 C C -0.964 174.115 174.990 0.149 0.000 1.081 124 C CA -0.145 58.965 59.018 0.154 0.000 1.272 124 C CB 0.708 28.550 27.740 0.170 0.000 1.754 124 C HN 0.508 nan 8.230 nan 0.000 0.483 125 T N 4.333 118.989 114.554 0.171 0.000 2.993 125 T HA 0.568 4.918 4.350 0.000 0.000 0.312 125 T C -1.883 172.939 174.700 0.205 0.000 1.115 125 T CA -0.188 62.005 62.100 0.154 0.000 1.027 125 T CB 1.240 70.155 68.868 0.079 0.000 1.116 125 T HN 0.768 nan 8.240 nan 0.000 0.464 126 Y N 3.312 123.612 120.300 -0.000 0.000 2.341 126 Y HA 0.663 5.213 4.550 0.000 0.000 0.337 126 Y C -0.083 175.799 175.900 -0.031 0.000 1.014 126 Y CA -0.683 57.344 58.100 -0.121 0.000 1.111 126 Y CB 1.732 39.959 38.460 -0.388 0.000 1.194 126 Y HN 0.545 nan 8.280 nan 0.000 0.462 127 S N 8.025 123.259 115.700 -0.776 0.000 2.461 127 S HA 0.388 4.858 4.470 0.000 0.000 0.322 127 S C -2.178 171.888 174.600 -0.891 0.000 1.063 127 S CA -1.708 56.161 58.200 -0.551 0.000 1.120 127 S CB 1.009 64.125 63.200 -0.141 0.000 0.968 127 S HN 0.646 nan 8.310 nan 0.000 0.467 128 P HA 0.015 nan 4.420 nan 0.000 0.217 128 P C 1.380 178.615 177.300 -0.110 0.000 1.151 128 P CA 1.039 64.024 63.100 -0.192 0.000 0.828 128 P CB 0.101 31.849 31.700 0.080 0.000 0.788 129 A N -0.731 122.031 122.820 -0.095 0.000 1.972 129 A HA -0.129 4.191 4.320 0.000 0.000 0.219 129 A C 1.967 179.525 177.584 -0.043 0.000 1.169 129 A CA 1.476 53.486 52.037 -0.045 0.000 0.635 129 A CB -1.467 17.514 19.000 -0.033 0.000 0.810 129 A HN 0.168 nan 8.150 nan 0.000 0.446 130 L N -1.308 119.867 121.223 -0.081 0.000 2.616 130 L HA 0.164 4.504 4.340 0.000 0.000 0.229 130 L C 0.821 177.652 176.870 -0.065 0.000 1.110 130 L CA 0.245 55.058 54.840 -0.045 0.000 0.884 130 L CB -0.341 41.722 42.059 0.007 0.000 1.115 130 L HN 0.639 nan 8.230 nan 0.000 0.481 131 N N 1.884 120.510 118.700 -0.123 0.000 2.705 131 N HA -0.241 4.499 4.740 0.000 0.000 0.255 131 N C -0.106 175.401 175.510 -0.005 0.000 1.008 131 N CA 0.426 53.476 53.050 -0.001 0.000 0.742 131 N CB -0.304 38.261 38.487 0.130 0.000 0.906 131 N HN 0.351 nan 8.380 nan 0.000 0.541 132 K N 1.314 121.565 120.400 -0.248 0.000 2.482 132 K HA 0.410 4.730 4.320 0.000 0.000 0.251 132 K C -1.195 175.251 176.600 -0.258 0.000 0.936 132 K CA -0.797 55.366 56.287 -0.208 0.000 0.791 132 K CB 1.175 33.501 32.500 -0.290 0.000 1.213 132 K HN 0.167 nan 8.250 nan 0.000 0.428 133 L N 4.848 125.991 121.223 -0.134 0.000 2.289 133 L HA 0.529 4.869 4.340 0.000 0.000 0.285 133 L C -1.651 175.077 176.870 -0.237 0.000 1.049 133 L CA 0.089 54.891 54.840 -0.064 0.000 0.804 133 L CB 0.446 42.502 42.059 -0.005 0.000 1.195 133 L HN 0.503 nan 8.230 nan 0.000 0.428 134 F N 4.841 124.773 119.950 -0.030 0.000 2.444 134 F HA 0.609 5.136 4.527 0.000 0.000 0.342 134 F C 0.253 176.061 175.800 0.012 0.000 1.121 134 F CA -0.512 57.477 58.000 -0.018 0.000 0.997 134 F CB 1.326 40.317 39.000 -0.015 0.000 1.130 134 F HN 0.709 nan 8.300 nan 0.000 0.454 135 C N 1.000 120.389 119.300 0.149 0.000 3.241 135 C HA 0.703 5.163 4.460 0.000 0.000 0.312 135 C C -0.790 174.282 174.990 0.137 0.000 1.350 135 C CA -1.072 58.031 59.018 0.142 0.000 1.415 135 C CB 1.365 29.183 27.740 0.130 0.000 1.770 135 C HN 0.836 nan 8.230 nan 0.000 0.466 136 Q N 0.588 120.471 119.800 0.138 0.000 2.256 136 Q HA 0.496 4.836 4.340 0.000 0.000 0.232 136 Q C -0.408 175.620 176.000 0.047 0.000 0.965 136 Q CA -0.714 55.170 55.803 0.135 0.000 0.908 136 Q CB 1.203 30.022 28.738 0.136 0.000 1.209 136 Q HN 0.718 nan 8.270 nan 0.000 0.489 137 L N 1.538 122.708 121.223 -0.089 0.000 2.559 137 L HA 0.088 4.428 4.340 0.000 0.000 0.274 137 L C 0.226 177.032 176.870 -0.106 0.000 1.205 137 L CA 1.429 56.091 54.840 -0.295 0.000 0.907 137 L CB -0.206 41.401 42.059 -0.753 0.000 1.153 137 L HN 0.851 nan 8.230 nan 0.000 0.490 138 A N 2.730 125.514 122.820 -0.060 0.000 2.826 138 A HA -0.198 4.122 4.320 0.000 0.000 0.274 138 A C 0.560 178.170 177.584 0.044 0.000 1.443 138 A CA 1.270 53.304 52.037 -0.004 0.000 0.833 138 A CB -2.106 16.872 19.000 -0.036 0.000 1.023 138 A HN 0.630 nan 8.150 nan 0.000 0.600 139 K N 0.091 120.541 120.400 0.082 0.000 2.123 139 K HA 0.552 4.872 4.320 0.000 0.000 0.248 139 K C 0.300 176.982 176.600 0.137 0.000 0.969 139 K CA -0.335 56.010 56.287 0.097 0.000 0.882 139 K CB 0.671 33.232 32.500 0.102 0.000 1.080 139 K HN 0.294 nan 8.250 nan 0.000 0.441 140 T N 1.205 115.833 114.554 0.123 0.000 2.867 140 T HA 0.063 4.413 4.350 0.000 0.000 0.297 140 T C -0.061 174.772 174.700 0.221 0.000 0.989 140 T CA 0.113 62.309 62.100 0.160 0.000 1.159 140 T CB -0.260 68.676 68.868 0.114 0.000 0.928 140 T HN 0.409 nan 8.240 nan 0.000 0.538 141 C N 7.452 126.921 119.300 0.282 0.000 2.335 141 C HA 0.392 4.852 4.460 0.000 0.000 0.318 141 C C -2.350 172.801 174.990 0.268 0.000 1.150 141 C CA -1.785 57.423 59.018 0.316 0.000 1.466 141 C CB 0.206 28.222 27.740 0.461 0.000 2.024 141 C HN 0.630 nan 8.230 nan 0.000 0.429 142 P HA 0.374 nan 4.420 nan 0.000 0.276 142 P C -0.638 176.622 177.300 -0.066 0.000 1.243 142 P CA 0.456 63.540 63.100 -0.028 0.000 0.768 142 P CB 0.750 32.458 31.700 0.014 0.000 0.856 143 A N 3.677 126.389 122.820 -0.181 0.000 2.311 143 A HA 0.395 4.715 4.320 0.000 0.000 0.306 143 A C -0.333 177.039 177.584 -0.354 0.000 1.189 143 A CA -0.595 51.257 52.037 -0.308 0.000 0.791 143 A CB 0.690 19.713 19.000 0.038 0.000 1.172 143 A HN 0.486 nan 8.150 nan 0.000 0.481 144 Q N 1.312 120.842 119.800 -0.450 0.000 2.259 144 Q HA 0.568 4.908 4.340 0.000 0.000 0.246 144 Q C -1.022 174.781 176.000 -0.329 0.000 0.920 144 Q CA -0.113 55.466 55.803 -0.373 0.000 0.895 144 Q CB 1.656 30.233 28.738 -0.269 0.000 1.220 144 Q HN 0.694 nan 8.270 nan 0.000 0.439 145 L N 2.259 123.277 121.223 -0.342 0.000 2.319 145 L HA 0.466 4.806 4.340 0.000 0.000 0.281 145 L C -1.186 175.509 176.870 -0.291 0.000 1.005 145 L CA -0.610 54.144 54.840 -0.143 0.000 0.828 145 L CB 0.672 42.825 42.059 0.156 0.000 1.227 145 L HN 0.546 nan 8.230 nan 0.000 0.415 146 W N 3.824 125.050 121.300 -0.123 0.000 2.573 146 W HA 0.678 5.338 4.660 0.000 0.000 0.326 146 W C -0.425 176.084 176.519 -0.017 0.000 1.049 146 W CA -0.716 56.589 57.345 -0.066 0.000 1.220 146 W CB 2.054 31.443 29.460 -0.118 0.000 1.373 146 W HN 0.196 nan 8.180 nan 0.000 0.507 147 V N -0.876 119.198 119.914 0.267 0.000 3.049 147 V HA 0.479 4.599 4.120 0.000 0.000 0.309 147 V C -0.161 176.048 176.094 0.192 0.000 1.148 147 V CA -0.841 61.586 62.300 0.211 0.000 0.990 147 V CB 2.419 34.330 31.823 0.145 0.000 1.039 147 V HN 0.554 nan 8.190 nan 0.000 0.430 148 D N 1.656 122.150 120.400 0.156 0.000 2.249 148 D HA 0.110 4.750 4.640 0.000 0.000 0.205 148 D C 0.913 177.287 176.300 0.123 0.000 0.962 148 D CA 1.706 55.778 54.000 0.120 0.000 0.860 148 D CB 0.549 41.394 40.800 0.075 0.000 0.955 148 D HN 0.905 nan 8.370 nan 0.000 0.505 149 S N -1.205 114.591 115.700 0.160 0.000 2.564 149 S HA 0.421 4.891 4.470 0.000 0.000 0.274 149 S C -0.433 174.280 174.600 0.188 0.000 1.124 149 S CA -0.892 57.412 58.200 0.173 0.000 0.869 149 S CB 2.064 65.370 63.200 0.177 0.000 1.105 149 S HN -0.172 nan 8.310 nan 0.000 0.472 150 T N 4.642 119.267 114.554 0.118 0.000 2.834 150 T HA 0.372 4.722 4.350 0.000 0.000 0.298 150 T C -2.029 172.575 174.700 -0.159 0.000 0.966 150 T CA -0.406 61.710 62.100 0.026 0.000 1.141 150 T CB 0.040 68.950 68.868 0.068 0.000 0.905 150 T HN 0.560 nan 8.240 nan 0.000 0.535 151 P HA 0.326 nan 4.420 nan 0.000 0.276 151 P C -2.724 174.321 177.300 -0.426 0.000 1.261 151 P CA -1.848 60.619 63.100 -1.055 0.000 0.800 151 P CB -0.345 30.594 31.700 -1.269 0.000 1.066 152 P HA 0.126 nan 4.420 nan 0.000 0.268 152 P C -2.166 175.088 177.300 -0.078 0.000 1.208 152 P CA -0.773 62.256 63.100 -0.119 0.000 0.777 152 P CB -1.252 30.408 31.700 -0.065 0.000 0.875 153 P HA 0.055 nan 4.420 nan 0.000 0.268 153 P C 0.796 178.083 177.300 -0.022 0.000 1.205 153 P CA 0.735 63.826 63.100 -0.014 0.000 0.771 153 P CB 0.349 32.043 31.700 -0.011 0.000 0.858 154 G N 1.357 110.147 108.800 -0.015 0.000 2.195 154 G HA2 -0.186 3.774 3.960 0.000 0.000 0.224 154 G HA3 -0.186 3.774 3.960 0.000 0.000 0.224 154 G C 0.313 175.195 174.900 -0.030 0.000 0.990 154 G CA -0.049 45.039 45.100 -0.021 0.000 0.639 154 G HN 0.630 nan 8.290 nan 0.000 0.514 155 T N 2.040 116.570 114.554 -0.039 0.000 2.926 155 T HA 0.575 4.925 4.350 0.000 0.000 0.307 155 T C 0.662 175.351 174.700 -0.019 0.000 1.059 155 T CA 0.268 62.322 62.100 -0.077 0.000 1.122 155 T CB 0.950 69.705 68.868 -0.188 0.000 0.972 155 T HN 0.461 nan 8.240 nan 0.000 0.545 156 R N 0.720 121.190 120.500 -0.050 0.000 2.888 156 R HA 0.746 5.086 4.340 0.000 0.000 0.264 156 R C -1.551 174.721 176.300 -0.046 0.000 1.045 156 R CA -0.953 55.134 56.100 -0.022 0.000 0.962 156 R CB 1.924 32.205 30.300 -0.031 0.000 1.210 156 R HN 0.341 nan 8.270 nan 0.000 0.479 157 V N 1.553 121.462 119.914 -0.008 0.000 2.482 157 V HA 0.448 4.568 4.120 0.000 0.000 0.295 157 V C -0.357 175.760 176.094 0.037 0.000 1.026 157 V CA -0.806 61.498 62.300 0.007 0.000 0.856 157 V CB 1.690 33.568 31.823 0.091 0.000 1.001 157 V HN 0.603 nan 8.190 nan 0.000 0.424 158 R N 3.105 123.622 120.500 0.028 0.000 2.664 158 R HA 0.868 5.208 4.340 0.000 0.000 0.286 158 R C -0.640 175.694 176.300 0.058 0.000 0.967 158 R CA -0.376 55.744 56.100 0.034 0.000 0.933 158 R CB 1.910 32.210 30.300 -0.000 0.000 1.146 158 R HN 0.829 nan 8.270 nan 0.000 0.468 159 A N 4.821 127.664 122.820 0.038 0.000 2.355 159 A HA 0.637 4.957 4.320 0.000 0.000 0.317 159 A C -1.042 176.502 177.584 -0.067 0.000 1.094 159 A CA -0.752 51.254 52.037 -0.052 0.000 0.764 159 A CB 1.493 20.367 19.000 -0.210 0.000 1.230 159 A HN 0.796 nan 8.150 nan 0.000 0.448 160 M N 2.370 121.913 119.600 -0.095 0.000 2.421 160 M HA 0.671 5.151 4.480 0.000 0.000 0.287 160 M C -1.240 174.984 176.300 -0.126 0.000 1.183 160 M CA -0.477 54.772 55.300 -0.086 0.000 0.916 160 M CB 2.052 34.617 32.600 -0.059 0.000 1.701 160 M HN 0.958 nan 8.290 nan 0.000 0.470 161 A N 4.650 127.392 122.820 -0.130 0.000 2.325 161 A HA 0.907 5.227 4.320 0.000 0.000 0.333 161 A C -0.954 176.506 177.584 -0.207 0.000 1.155 161 A CA -0.748 51.189 52.037 -0.167 0.000 0.814 161 A CB 0.744 19.659 19.000 -0.141 0.000 1.206 161 A HN 0.923 nan 8.150 nan 0.000 0.482 162 I N -2.172 118.263 120.570 -0.224 0.000 2.969 162 I HA 0.617 4.787 4.170 0.000 0.000 0.307 162 I C -1.361 174.604 176.117 -0.254 0.000 1.149 162 I CA -1.112 60.058 61.300 -0.216 0.000 1.008 162 I CB 1.545 39.489 38.000 -0.093 0.000 1.232 162 I HN 0.530 nan 8.210 nan 0.000 0.435 163 Y N 2.449 122.742 120.300 -0.010 0.000 2.411 163 Y HA 0.169 4.719 4.550 0.000 0.000 0.333 163 Y C 1.510 177.417 175.900 0.011 0.000 1.186 163 Y CA 0.035 58.138 58.100 0.005 0.000 1.381 163 Y CB 0.968 39.459 38.460 0.052 0.000 1.273 163 Y HN 0.657 nan 8.280 nan 0.000 0.546 164 K N 1.574 122.072 120.400 0.164 0.000 2.103 164 K HA -0.084 4.236 4.320 0.000 0.000 0.204 164 K C -0.171 176.492 176.600 0.105 0.000 1.052 164 K CA 0.784 57.125 56.287 0.089 0.000 0.945 164 K CB 0.125 32.656 32.500 0.050 0.000 0.722 164 K HN 0.730 nan 8.250 nan 0.000 0.443 165 Q N 1.051 120.944 119.800 0.156 0.000 2.286 165 Q HA -0.005 4.335 4.340 0.000 0.000 0.267 165 Q C 1.039 177.092 176.000 0.089 0.000 1.028 165 Q CA -0.051 55.824 55.803 0.122 0.000 0.901 165 Q CB 1.489 30.337 28.738 0.184 0.000 1.183 165 Q HN 0.331 nan 8.270 nan 0.000 0.392 166 S N 2.422 118.141 115.700 0.032 0.000 2.387 166 S HA -0.285 4.185 4.470 0.000 0.000 0.230 166 S C 1.596 176.173 174.600 -0.038 0.000 1.035 166 S CA 1.565 59.770 58.200 0.008 0.000 1.014 166 S CB -0.162 63.035 63.200 -0.005 0.000 0.836 166 S HN 0.788 nan 8.310 nan 0.000 0.466 167 Q N 0.527 120.251 119.800 -0.127 0.000 2.437 167 Q HA -0.104 4.236 4.340 0.000 0.000 0.210 167 Q C 0.806 176.586 176.000 -0.367 0.000 0.972 167 Q CA 1.274 56.922 55.803 -0.260 0.000 0.903 167 Q CB -0.630 27.886 28.738 -0.370 0.000 0.967 167 Q HN 0.773 nan 8.270 nan 0.000 0.486 168 H N -0.628 118.432 119.070 -0.017 0.000 2.893 168 H HA 0.321 4.877 4.556 0.000 0.000 0.270 168 H C 1.660 177.049 175.328 0.102 0.000 1.095 168 H CA -0.142 55.882 56.048 -0.041 0.000 1.186 168 H CB 0.406 30.036 29.762 -0.219 0.000 1.562 168 H HN 0.181 nan 8.280 nan 0.000 0.536 169 M N 0.754 120.461 119.600 0.179 0.000 2.195 169 M HA -0.131 4.349 4.480 0.000 0.000 0.260 169 M C 2.071 178.449 176.300 0.131 0.000 1.066 169 M CA 2.034 57.430 55.300 0.159 0.000 1.089 169 M CB -0.468 32.181 32.600 0.083 0.000 1.377 169 M HN 0.205 nan 8.290 nan 0.000 0.411 170 T N -2.864 111.753 114.554 0.105 0.000 3.113 170 T HA 0.013 4.363 4.350 0.000 0.000 0.256 170 T C 0.567 175.334 174.700 0.112 0.000 1.131 170 T CA 0.046 62.197 62.100 0.085 0.000 1.074 170 T CB -0.182 68.720 68.868 0.057 0.000 0.944 170 T HN 0.393 nan 8.240 nan 0.000 0.516 171 E N 1.545 121.850 120.200 0.175 0.000 2.259 171 E HA 0.334 4.684 4.350 0.000 0.000 0.281 171 E C -0.687 176.034 176.600 0.202 0.000 1.037 171 E CA -0.570 55.947 56.400 0.194 0.000 0.854 171 E CB 0.992 30.822 29.700 0.217 0.000 1.051 171 E HN 0.085 nan 8.360 nan 0.000 0.409 172 V N 5.073 125.042 119.914 0.091 0.000 2.585 172 V HA -0.035 4.085 4.120 0.000 0.000 0.296 172 V C 0.183 176.249 176.094 -0.047 0.000 1.035 172 V CA -0.146 62.135 62.300 -0.031 0.000 1.084 172 V CB 1.096 32.857 31.823 -0.103 0.000 0.953 172 V HN 0.477 nan 8.190 nan 0.000 0.483 173 V N 7.814 127.605 119.914 -0.206 0.000 2.488 173 V HA 0.447 4.567 4.120 0.000 0.000 0.277 173 V C 0.432 176.422 176.094 -0.173 0.000 1.046 173 V CA -0.087 62.044 62.300 -0.282 0.000 0.986 173 V CB 0.564 32.109 31.823 -0.464 0.000 0.989 173 V HN 1.071 nan 8.190 nan 0.000 0.475 174 R N 3.922 124.401 120.500 -0.035 0.000 2.781 174 R HA 0.681 5.021 4.340 0.000 0.000 0.269 174 R C -0.805 175.562 176.300 0.111 0.000 1.025 174 R CA -1.216 54.919 56.100 0.058 0.000 0.914 174 R CB 1.697 32.041 30.300 0.074 0.000 1.236 174 R HN 0.418 nan 8.270 nan 0.000 0.465 175 R N 0.338 120.925 120.500 0.145 0.000 2.641 175 R HA 0.183 4.523 4.340 0.000 0.000 0.269 175 R C 0.452 176.843 176.300 0.150 0.000 1.074 175 R CA -0.161 56.024 56.100 0.143 0.000 1.133 175 R CB 0.394 30.774 30.300 0.134 0.000 1.029 175 R HN 0.797 nan 8.270 nan 0.000 0.488 176 C N 1.224 120.635 119.300 0.185 0.000 2.705 176 C HA 0.198 4.658 4.460 0.000 0.000 0.365 176 C C -1.135 173.932 174.990 0.128 0.000 1.353 176 C CA -1.513 57.604 59.018 0.165 0.000 2.339 176 C CB 0.263 28.127 27.740 0.207 0.000 2.576 176 C HN 0.614 nan 8.230 nan 0.000 0.716 177 P HA -0.144 nan 4.420 nan 0.000 0.219 177 P C 1.298 178.641 177.300 0.070 0.000 1.146 177 P CA 2.129 65.275 63.100 0.076 0.000 0.808 177 P CB -0.258 31.483 31.700 0.067 0.000 0.779 178 H N -1.362 117.701 119.070 -0.013 0.000 2.329 178 H HA -0.034 4.522 4.556 0.000 0.000 0.306 178 H C 1.855 177.122 175.328 -0.101 0.000 1.062 178 H CA 1.755 57.748 56.048 -0.092 0.000 1.364 178 H CB -0.827 28.821 29.762 -0.191 0.000 1.409 178 H HN 0.160 nan 8.280 nan 0.000 0.519 179 H N -0.151 118.776 119.070 -0.238 0.000 2.457 179 H HA -0.055 4.501 4.556 0.000 0.000 0.294 179 H C 1.949 177.183 175.328 -0.157 0.000 1.064 179 H CA 1.256 57.141 56.048 -0.271 0.000 1.330 179 H CB 0.142 29.868 29.762 -0.061 0.000 1.395 179 H HN 0.746 nan 8.280 nan 0.000 0.541 180 E N 1.142 121.357 120.200 0.025 0.000 2.338 180 E HA -0.122 4.228 4.350 0.000 0.000 0.197 180 E C 1.299 177.884 176.600 -0.024 0.000 1.007 180 E CA 0.714 57.126 56.400 0.020 0.000 0.849 180 E CB 0.110 29.839 29.700 0.049 0.000 0.774 180 E HN 0.412 nan 8.360 nan 0.000 0.506 181 R N -0.376 120.082 120.500 -0.070 0.000 2.509 181 R HA 0.253 4.593 4.340 0.000 0.000 0.300 181 R C 0.713 176.957 176.300 -0.093 0.000 0.985 181 R CA -0.146 55.916 56.100 -0.064 0.000 1.092 181 R CB 0.316 30.593 30.300 -0.039 0.000 1.237 181 R HN 0.186 nan 8.270 nan 0.000 0.546 182 C N 0.946 120.163 119.300 -0.138 0.000 2.576 182 C HA 0.063 4.523 4.460 0.000 0.000 0.267 182 C C 0.774 175.739 174.990 -0.041 0.000 1.364 182 C CA 0.245 59.196 59.018 -0.111 0.000 1.723 182 C CB -0.996 26.667 27.740 -0.129 0.000 1.778 182 C HN 0.509 nan 8.230 nan 0.000 0.572 183 S N 1.769 117.446 115.700 -0.039 0.000 3.550 183 S HA -0.184 4.286 4.470 0.000 0.000 0.372 183 S C 0.139 174.724 174.600 -0.025 0.000 0.966 183 S CA 1.103 59.285 58.200 -0.030 0.000 1.229 183 S CB -1.070 62.117 63.200 -0.021 0.000 0.917 183 S HN 0.940 nan 8.310 nan 0.000 0.496 184 D N -0.790 119.594 120.400 -0.028 0.000 2.538 184 D HA 0.289 4.929 4.640 0.000 0.000 0.231 184 D C 0.290 176.564 176.300 -0.043 0.000 1.229 184 D CA -0.125 53.862 54.000 -0.022 0.000 0.828 184 D CB 0.176 40.974 40.800 -0.003 0.000 1.035 184 D HN 0.307 nan 8.370 nan 0.000 0.495 185 S N 0.713 116.375 115.700 -0.062 0.000 2.572 185 S HA 0.070 4.540 4.470 0.000 0.000 0.279 185 S C 0.860 175.411 174.600 -0.081 0.000 1.341 185 S CA -0.242 57.900 58.200 -0.096 0.000 1.043 185 S CB 0.733 63.861 63.200 -0.121 0.000 0.887 185 S HN 0.287 nan 8.310 nan 0.000 0.516 186 D N 2.040 122.383 120.400 -0.094 0.000 2.328 186 D HA 0.188 4.828 4.640 0.000 0.000 0.226 186 D C 1.244 177.502 176.300 -0.069 0.000 1.066 186 D CA 0.673 54.633 54.000 -0.066 0.000 0.861 186 D CB -0.565 40.205 40.800 -0.050 0.000 0.912 186 D HN 0.874 nan 8.370 nan 0.000 0.521 187 G N -0.227 108.517 108.800 -0.093 0.000 2.194 187 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 187 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 187 G C 0.501 175.341 174.900 -0.100 0.000 0.987 187 G CA 0.388 45.438 45.100 -0.082 0.000 0.635 187 G HN 0.416 nan 8.290 nan 0.000 0.520 188 L N 0.150 121.285 121.223 -0.145 0.000 2.713 188 L HA 0.853 5.193 4.340 0.000 0.000 0.223 188 L C 1.605 178.195 176.870 -0.467 0.000 1.040 188 L CA 1.517 56.263 54.840 -0.157 0.000 0.894 188 L CB -0.096 41.960 42.059 -0.005 0.000 1.361 188 L HN 0.806 nan 8.230 nan 0.000 0.490 189 A N 1.724 124.109 122.820 -0.725 0.000 2.409 189 A HA 0.573 4.894 4.320 0.000 0.000 0.262 189 A C -2.364 174.773 177.584 -0.745 0.000 1.113 189 A CA -0.973 50.267 52.037 -1.329 0.000 0.790 189 A CB -0.685 17.714 19.000 -1.002 0.000 1.046 189 A HN 0.182 nan 8.150 nan 0.000 0.496 190 P HA 0.109 nan 4.420 nan 0.000 0.269 190 P C -1.761 175.362 177.300 -0.296 0.000 1.209 190 P CA -1.123 61.703 63.100 -0.457 0.000 0.776 190 P CB 0.361 31.754 31.700 -0.511 0.000 0.876 191 P HA -0.176 nan 4.420 nan 0.000 0.221 191 P C 0.764 178.058 177.300 -0.010 0.000 1.145 191 P CA 1.552 64.603 63.100 -0.082 0.000 0.795 191 P CB 0.169 31.833 31.700 -0.060 0.000 0.775 192 Q N -1.451 118.363 119.800 0.023 0.000 2.331 192 Q HA -0.005 4.335 4.340 0.000 0.000 0.203 192 Q C 0.937 177.054 176.000 0.195 0.000 0.944 192 Q CA 0.429 56.304 55.803 0.120 0.000 0.892 192 Q CB -0.599 28.230 28.738 0.152 0.000 0.983 192 Q HN 0.562 nan 8.270 nan 0.000 0.482 193 H N 0.368 119.383 119.070 -0.091 0.000 2.848 193 H HA -0.019 4.537 4.556 0.000 0.000 0.317 193 H C 0.781 176.146 175.328 0.063 0.000 1.046 193 H CA -0.521 55.539 56.048 0.020 0.000 1.470 193 H CB 1.246 30.999 29.762 -0.015 0.000 1.483 193 H HN 0.113 nan 8.280 nan 0.000 0.548 194 L N 4.981 126.306 121.223 0.170 0.000 2.027 194 L HA 0.003 4.343 4.340 0.000 0.000 0.206 194 L C 0.558 177.449 176.870 0.035 0.000 1.074 194 L CA 1.628 56.523 54.840 0.093 0.000 0.745 194 L CB 0.118 42.223 42.059 0.077 0.000 0.898 194 L HN 0.489 nan 8.230 nan 0.000 0.433 195 I N 0.733 121.316 120.570 0.023 0.000 2.331 195 I HA 0.277 4.447 4.170 0.000 0.000 0.292 195 I C -0.005 176.201 176.117 0.148 0.000 0.998 195 I CA -0.311 60.932 61.300 -0.095 0.000 1.267 195 I CB 0.930 38.807 38.000 -0.205 0.000 1.386 195 I HN 0.112 nan 8.210 nan 0.000 0.476 196 R N 4.340 124.916 120.500 0.127 0.000 2.854 196 R HA 0.749 5.089 4.340 0.000 0.000 0.271 196 R C -1.319 175.117 176.300 0.227 0.000 0.996 196 R CA -0.996 55.276 56.100 0.286 0.000 0.961 196 R CB 2.747 33.150 30.300 0.171 0.000 1.182 196 R HN 0.297 nan 8.270 nan 0.000 0.479 197 V N 1.858 121.890 119.914 0.196 0.000 2.435 197 V HA 0.215 4.335 4.120 0.000 0.000 0.290 197 V C -0.053 176.063 176.094 0.037 0.000 1.030 197 V CA -0.606 61.704 62.300 0.017 0.000 0.881 197 V CB 1.646 33.410 31.823 -0.098 0.000 0.983 197 V HN 0.670 nan 8.190 nan 0.000 0.445 198 E N 2.602 122.805 120.200 0.005 0.000 2.313 198 E HA 0.440 4.790 4.350 0.000 0.000 0.272 198 E C 0.950 177.545 176.600 -0.010 0.000 1.038 198 E CA 0.232 56.639 56.400 0.012 0.000 0.863 198 E CB 1.241 30.950 29.700 0.014 0.000 1.060 198 E HN 1.033 nan 8.360 nan 0.000 0.402 199 G N 3.251 112.041 108.800 -0.018 0.000 2.395 199 G HA2 -0.281 3.679 3.960 0.000 0.000 0.300 199 G HA3 -0.281 3.679 3.960 0.000 0.000 0.300 199 G C -0.139 174.743 174.900 -0.029 0.000 0.998 199 G CA 0.574 45.657 45.100 -0.029 0.000 1.046 199 G HN 0.433 nan 8.290 nan 0.000 0.513 200 N N -0.437 118.249 118.700 -0.024 0.000 2.581 200 N HA 0.266 5.006 4.740 0.000 0.000 0.279 200 N C 1.242 176.741 175.510 -0.019 0.000 1.124 200 N CA -0.709 52.319 53.050 -0.036 0.000 0.833 200 N CB 0.895 39.345 38.487 -0.061 0.000 1.338 200 N HN 0.048 nan 8.380 nan 0.000 0.533 201 L N 1.985 123.196 121.223 -0.019 0.000 2.456 201 L HA 0.057 4.397 4.340 0.000 0.000 0.224 201 L C 1.710 178.575 176.870 -0.009 0.000 1.148 201 L CA 0.750 55.585 54.840 -0.008 0.000 0.825 201 L CB 0.043 42.094 42.059 -0.014 0.000 0.937 201 L HN 0.290 nan 8.230 nan 0.000 0.450 202 R N 0.150 120.636 120.500 -0.025 0.000 2.359 202 R HA 0.251 4.591 4.340 0.000 0.000 0.231 202 R C 0.702 176.977 176.300 -0.041 0.000 0.913 202 R CA -0.168 55.914 56.100 -0.030 0.000 1.075 202 R CB 0.230 30.506 30.300 -0.042 0.000 1.087 202 R HN 0.147 nan 8.270 nan 0.000 0.515 203 A N 1.972 124.768 122.820 -0.040 0.000 2.477 203 A HA 0.041 4.361 4.320 0.000 0.000 0.246 203 A C -0.118 177.412 177.584 -0.090 0.000 1.078 203 A CA 0.076 52.054 52.037 -0.098 0.000 0.770 203 A CB 0.290 19.231 19.000 -0.099 0.000 1.011 203 A HN 0.233 nan 8.150 nan 0.000 0.494 204 E N 1.736 121.827 120.200 -0.182 0.000 2.222 204 E HA 0.498 4.848 4.350 0.000 0.000 0.267 204 E C -1.870 174.578 176.600 -0.253 0.000 0.884 204 E CA -0.442 55.897 56.400 -0.103 0.000 0.764 204 E CB 1.009 30.677 29.700 -0.053 0.000 1.169 204 E HN 0.627 nan 8.360 nan 0.000 0.413 205 Y N 3.140 123.425 120.300 -0.025 0.000 2.331 205 Y HA 0.355 4.905 4.550 0.000 0.000 0.338 205 Y C -0.184 175.741 175.900 0.042 0.000 0.992 205 Y CA -0.834 57.255 58.100 -0.017 0.000 1.121 205 Y CB 1.464 39.782 38.460 -0.237 0.000 1.184 205 Y HN 0.428 nan 8.280 nan 0.000 0.469 206 L N 3.563 124.936 121.223 0.250 0.000 2.329 206 L HA 0.564 4.904 4.340 0.000 0.000 0.279 206 L C -1.324 175.719 176.870 0.287 0.000 1.014 206 L CA -0.425 54.537 54.840 0.202 0.000 0.814 206 L CB 1.526 43.649 42.059 0.107 0.000 1.257 206 L HN 0.535 nan 8.230 nan 0.000 0.424 207 D N 3.503 124.041 120.400 0.229 0.000 2.460 207 D HA 0.191 4.831 4.640 0.000 0.000 0.232 207 D C -0.903 175.492 176.300 0.158 0.000 1.079 207 D CA -0.153 54.006 54.000 0.265 0.000 0.864 207 D CB 0.788 41.747 40.800 0.265 0.000 1.048 207 D HN 0.489 nan 8.370 nan 0.000 0.523 208 D N 1.840 122.303 120.400 0.105 0.000 2.472 208 D HA -0.067 4.573 4.640 0.000 0.000 0.248 208 D C 1.442 177.680 176.300 -0.103 0.000 1.174 208 D CA 0.153 54.147 54.000 -0.009 0.000 0.883 208 D CB 0.840 41.609 40.800 -0.052 0.000 1.149 208 D HN 0.517 nan 8.370 nan 0.000 0.488 209 R N 3.270 123.708 120.500 -0.104 0.000 2.189 209 R HA -0.109 4.231 4.340 0.000 0.000 0.223 209 R C 0.817 176.875 176.300 -0.403 0.000 1.092 209 R CA 1.123 57.133 56.100 -0.150 0.000 0.989 209 R CB -0.100 30.167 30.300 -0.055 0.000 0.876 209 R HN 0.419 nan 8.270 nan 0.000 0.457 210 N N 0.057 118.519 118.700 -0.397 0.000 2.428 210 N HA -0.061 4.679 4.740 0.000 0.000 0.181 210 N C 1.243 176.368 175.510 -0.642 0.000 1.028 210 N CA 1.269 54.050 53.050 -0.449 0.000 0.877 210 N CB 0.368 38.724 38.487 -0.218 0.000 1.064 210 N HN 0.355 nan 8.380 nan 0.000 0.434 211 T N -2.479 111.797 114.554 -0.464 0.000 3.044 211 T HA 0.127 4.477 4.350 0.000 0.000 0.250 211 T C 0.397 174.989 174.700 -0.180 0.000 1.081 211 T CA -0.042 61.890 62.100 -0.281 0.000 1.040 211 T CB -0.186 68.614 68.868 -0.112 0.000 0.962 211 T HN 0.189 nan 8.240 nan 0.000 0.506 212 F N 0.322 120.281 119.950 0.015 0.000 2.871 212 F HA -0.184 4.343 4.527 0.000 0.000 0.326 212 F C 0.694 176.478 175.800 -0.028 0.000 0.675 212 F CA -0.031 57.982 58.000 0.021 0.000 1.188 212 F CB -2.193 36.813 39.000 0.009 0.000 1.567 212 F HN 0.246 nan 8.300 nan 0.000 0.325 213 R N 0.095 120.622 120.500 0.044 0.000 2.582 213 R HA 0.433 4.773 4.340 0.000 0.000 0.271 213 R C 0.159 176.477 176.300 0.030 0.000 1.078 213 R CA -0.280 55.786 56.100 -0.056 0.000 1.127 213 R CB 0.456 30.723 30.300 -0.055 0.000 1.038 213 R HN 0.374 nan 8.270 nan 0.000 0.500 214 H N -0.374 118.613 119.070 -0.139 0.000 2.479 214 H HA 0.365 4.921 4.556 0.000 0.000 0.335 214 H C -0.193 175.040 175.328 -0.159 0.000 1.142 214 H CA -0.717 55.148 56.048 -0.305 0.000 1.234 214 H CB 1.727 31.003 29.762 -0.810 0.000 1.503 214 H HN 0.656 nan 8.280 nan 0.000 0.510 215 S N 1.270 117.038 115.700 0.113 0.000 2.588 215 S HA 0.454 4.924 4.470 0.000 0.000 0.269 215 S C -1.513 173.151 174.600 0.107 0.000 1.157 215 S CA -0.932 57.319 58.200 0.084 0.000 0.824 215 S CB 1.822 65.043 63.200 0.034 0.000 1.126 215 S HN 0.433 nan 8.310 nan 0.000 0.464 216 V N 1.174 121.081 119.914 -0.012 0.000 2.638 216 V HA 0.877 4.997 4.120 0.000 0.000 0.306 216 V C -1.087 174.928 176.094 -0.131 0.000 1.052 216 V CA -0.451 61.704 62.300 -0.242 0.000 0.885 216 V CB 1.405 32.986 31.823 -0.403 0.000 0.999 216 V HN 1.197 nan 8.190 nan 0.000 0.424 217 V N 7.530 127.341 119.914 -0.172 0.000 2.735 217 V HA 0.898 5.018 4.120 0.000 0.000 0.310 217 V C -0.788 175.247 176.094 -0.099 0.000 1.061 217 V CA 0.188 62.439 62.300 -0.083 0.000 0.913 217 V CB 2.250 34.041 31.823 -0.054 0.000 1.005 217 V HN 1.269 nan 8.190 nan 0.000 0.428 218 V N 3.547 123.425 119.914 -0.060 0.000 3.102 218 V HA 0.804 4.924 4.120 0.000 0.000 0.312 218 V C -2.939 173.131 176.094 -0.041 0.000 1.135 218 V CA -2.767 59.492 62.300 -0.068 0.000 1.022 218 V CB 1.840 33.611 31.823 -0.088 0.000 1.056 218 V HN 0.731 nan 8.190 nan 0.000 0.436 219 P HA 0.233 nan 4.420 nan 0.000 0.275 219 P C -1.369 175.916 177.300 -0.026 0.000 1.227 219 P CA 0.125 63.206 63.100 -0.031 0.000 0.781 219 P CB 0.104 31.774 31.700 -0.050 0.000 0.906 220 Y N 2.610 122.853 120.300 -0.095 0.000 2.377 220 Y HA 0.183 4.733 4.550 0.000 0.000 0.330 220 Y C 0.045 175.888 175.900 -0.096 0.000 1.108 220 Y CA 0.134 58.173 58.100 -0.101 0.000 1.308 220 Y CB 0.503 38.887 38.460 -0.126 0.000 1.216 220 Y HN 0.374 nan 8.280 nan 0.000 0.518 221 E N 8.391 128.033 120.200 -0.931 0.000 2.187 221 E HA 0.345 4.695 4.350 0.000 0.000 0.268 221 E C -2.600 173.389 176.600 -1.018 0.000 0.896 221 E CA -2.297 53.679 56.400 -0.706 0.000 0.766 221 E CB 1.454 30.914 29.700 -0.400 0.000 1.142 221 E HN 0.508 nan 8.360 nan 0.000 0.408 222 P HA 0.089 nan 4.420 nan 0.000 0.272 222 P C -2.496 174.654 177.300 -0.249 0.000 1.230 222 P CA -1.105 61.811 63.100 -0.307 0.000 0.788 222 P CB -0.038 31.620 31.700 -0.070 0.000 0.949 223 P HA 0.031 nan 4.420 nan 0.000 0.267 223 P C -0.355 176.874 177.300 -0.118 0.000 1.200 223 P CA 0.333 63.338 63.100 -0.158 0.000 0.772 223 P CB 0.337 31.956 31.700 -0.135 0.000 0.855 224 E N 0.262 120.394 120.200 -0.114 0.000 2.371 224 E HA 0.177 4.527 4.350 0.000 0.000 0.257 224 E C -0.301 176.264 176.600 -0.058 0.000 1.134 224 E CA -0.933 55.417 56.400 -0.083 0.000 0.919 224 E CB 0.328 29.981 29.700 -0.078 0.000 1.025 224 E HN 0.108 nan 8.360 nan 0.000 0.438 225 V N 2.060 121.949 119.914 -0.043 0.000 2.509 225 V HA 0.091 4.211 4.120 0.000 0.000 0.297 225 V C 1.389 177.468 176.094 -0.024 0.000 1.014 225 V CA 1.924 64.207 62.300 -0.028 0.000 1.127 225 V CB -0.136 31.674 31.823 -0.022 0.000 0.925 225 V HN 1.051 nan 8.190 nan 0.000 0.480 226 G N 4.135 112.926 108.800 -0.015 0.000 2.234 226 G HA2 -0.232 3.728 3.960 0.000 0.000 0.235 226 G HA3 -0.232 3.728 3.960 0.000 0.000 0.235 226 G C 0.385 175.278 174.900 -0.012 0.000 0.997 226 G CA 0.169 45.264 45.100 -0.008 0.000 0.623 226 G HN 0.740 nan 8.290 nan 0.000 0.514 227 S N 0.495 116.175 115.700 -0.034 0.000 2.617 227 S HA 0.578 5.048 4.470 0.000 0.000 0.283 227 S C 0.271 174.832 174.600 -0.066 0.000 1.189 227 S CA -0.347 57.818 58.200 -0.059 0.000 1.036 227 S CB 1.644 64.784 63.200 -0.100 0.000 1.014 227 S HN 0.219 nan 8.310 nan 0.000 0.522 228 D N 0.393 120.741 120.400 -0.087 0.000 2.417 228 D HA 0.180 4.820 4.640 0.000 0.000 0.207 228 D C 0.508 176.581 176.300 -0.379 0.000 1.075 228 D CA 0.333 54.292 54.000 -0.068 0.000 0.851 228 D CB 0.265 41.170 40.800 0.175 0.000 0.976 228 D HN 0.610 nan 8.370 nan 0.000 0.505 229 C N -1.722 117.212 119.300 -0.610 0.000 3.285 229 C HA 0.812 5.272 4.460 0.000 0.000 0.320 229 C C -0.178 174.505 174.990 -0.513 0.000 1.411 229 C CA -0.658 57.826 59.018 -0.890 0.000 1.429 229 C CB 1.586 28.183 27.740 -1.907 0.000 1.812 229 C HN -0.041 nan 8.230 nan 0.000 0.454 230 T N 1.627 115.915 114.554 -0.444 0.000 2.855 230 T HA 0.700 5.050 4.350 0.000 0.000 0.281 230 T C -0.317 174.189 174.700 -0.324 0.000 1.007 230 T CA 0.039 61.945 62.100 -0.324 0.000 1.009 230 T CB 1.587 70.274 68.868 -0.302 0.000 0.983 230 T HN 0.890 nan 8.240 nan 0.000 0.455 231 T N 3.183 117.559 114.554 -0.298 0.000 2.829 231 T HA 0.633 4.983 4.350 0.000 0.000 0.280 231 T C -0.323 174.139 174.700 -0.397 0.000 0.999 231 T CA -0.507 61.381 62.100 -0.354 0.000 0.983 231 T CB 0.740 69.386 68.868 -0.370 0.000 0.968 231 T HN 0.394 nan 8.240 nan 0.000 0.446 232 I N 2.468 122.771 120.570 -0.446 0.000 2.474 232 I HA 0.349 4.519 4.170 0.000 0.000 0.294 232 I C -0.546 175.174 176.117 -0.662 0.000 1.005 232 I CA -0.906 60.089 61.300 -0.508 0.000 1.113 232 I CB 1.585 39.269 38.000 -0.527 0.000 1.289 232 I HN 0.658 nan 8.210 nan 0.000 0.436 233 H N 5.267 124.129 119.070 -0.346 0.000 2.556 233 H HA 0.411 4.967 4.556 0.000 0.000 0.310 233 H C -1.228 173.951 175.328 -0.248 0.000 1.057 233 H CA -0.187 55.740 56.048 -0.201 0.000 1.264 233 H CB 0.654 30.355 29.762 -0.103 0.000 1.404 233 H HN 0.316 nan 8.280 nan 0.000 0.462 234 Y N 1.374 121.739 120.300 0.108 0.000 2.453 234 Y HA 0.323 4.873 4.550 0.000 0.000 0.326 234 Y C 0.348 176.274 175.900 0.043 0.000 1.186 234 Y CA -0.686 57.437 58.100 0.039 0.000 1.200 234 Y CB 1.269 39.739 38.460 0.016 0.000 1.247 234 Y HN 0.610 nan 8.280 nan 0.000 0.482 235 N N 0.446 119.216 118.700 0.117 0.000 2.249 235 N HA 0.353 5.093 4.740 0.000 0.000 0.296 235 N C -2.049 173.392 175.510 -0.116 0.000 1.051 235 N CA -0.797 52.296 53.050 0.071 0.000 0.815 235 N CB 1.613 40.135 38.487 0.058 0.000 1.487 235 N HN 0.419 nan 8.380 nan 0.000 0.475 236 Y N 1.739 122.081 120.300 0.070 0.000 2.331 236 Y HA 0.282 4.832 4.550 0.000 0.000 0.338 236 Y C 0.715 176.573 175.900 -0.070 0.000 0.976 236 Y CA -0.753 57.356 58.100 0.016 0.000 1.137 236 Y CB 1.257 39.723 38.460 0.009 0.000 1.172 236 Y HN 0.438 nan 8.280 nan 0.000 0.478 237 M N 2.073 121.677 119.600 0.007 0.000 2.530 237 M HA 0.197 4.677 4.480 0.000 0.000 0.231 237 M C -0.577 175.552 176.300 -0.285 0.000 1.180 237 M CA 0.258 55.486 55.300 -0.121 0.000 0.985 237 M CB -0.813 31.744 32.600 -0.072 0.000 1.623 237 M HN 0.523 nan 8.290 nan 0.000 0.475 238 C N -0.871 118.297 119.300 -0.219 0.000 3.239 238 C HA 0.555 5.015 4.460 0.000 0.000 0.317 238 C C -0.568 174.340 174.990 -0.137 0.000 1.310 238 C CA -0.985 57.895 59.018 -0.229 0.000 1.371 238 C CB 1.724 29.481 27.740 0.029 0.000 1.714 238 C HN 0.402 nan 8.230 nan 0.000 0.473 239 Y N 0.957 121.291 120.300 0.057 0.000 2.300 239 Y HA 0.192 4.742 4.550 -0.000 0.000 0.328 239 Y C 1.719 177.663 175.900 0.073 0.000 1.270 239 Y CA 0.400 58.544 58.100 0.073 0.000 1.352 239 Y CB 0.890 39.410 38.460 0.101 0.000 1.286 239 Y HN 0.724 nan 8.280 nan 0.000 0.536 240 S N 0.104 115.943 115.700 0.232 0.000 2.419 240 S HA -0.172 4.298 4.470 0.000 0.000 0.233 240 S C 1.840 176.524 174.600 0.139 0.000 1.016 240 S CA 1.509 59.792 58.200 0.139 0.000 0.974 240 S CB -0.379 62.870 63.200 0.082 0.000 0.786 240 S HN 0.768 nan 8.310 nan 0.000 0.492 241 S N -0.289 115.506 115.700 0.159 0.000 2.603 241 S HA 0.096 4.566 4.470 0.000 0.000 0.220 241 S C 0.650 175.324 174.600 0.122 0.000 0.967 241 S CA -0.357 57.904 58.200 0.102 0.000 0.920 241 S CB -0.831 62.395 63.200 0.043 0.000 0.773 241 S HN 0.382 nan 8.310 nan 0.000 0.529 242 C N 4.729 124.150 119.300 0.201 0.000 2.517 242 C HA 0.192 4.652 4.460 0.000 0.000 0.403 242 C C 0.877 175.946 174.990 0.133 0.000 1.467 242 C CA -0.365 58.779 59.018 0.211 0.000 1.542 242 C CB -1.440 26.484 27.740 0.308 0.000 2.482 242 C HN 0.540 nan 8.230 nan 0.000 0.610 243 M N 3.377 123.035 119.600 0.097 0.000 2.239 243 M HA 0.237 4.717 4.480 0.000 0.000 0.348 243 M C 1.418 177.759 176.300 0.068 0.000 1.239 243 M CA 0.877 56.213 55.300 0.060 0.000 1.114 243 M CB -0.595 32.026 32.600 0.035 0.000 1.641 243 M HN 1.069 nan 8.290 nan 0.000 0.453 244 G N 2.197 111.026 108.800 0.048 0.000 2.205 244 G HA2 -0.207 3.753 3.960 0.000 0.000 0.261 244 G HA3 -0.207 3.753 3.960 0.000 0.000 0.261 244 G C 0.469 175.412 174.900 0.071 0.000 0.980 244 G CA 0.465 45.595 45.100 0.050 0.000 0.632 244 G HN 1.047 nan 8.290 nan 0.000 0.533 245 G N -1.071 107.785 108.800 0.095 0.000 3.387 245 G HA2 0.550 4.510 3.960 0.000 0.000 0.194 245 G HA3 0.550 4.510 3.960 0.000 0.000 0.194 245 G C 1.328 176.315 174.900 0.146 0.000 1.417 245 G CA 0.400 45.578 45.100 0.131 0.000 0.777 245 G HN 0.218 nan 8.290 nan 0.000 0.721 246 M N -0.186 119.527 119.600 0.189 0.000 2.202 246 M HA -0.028 4.452 4.480 0.000 0.000 0.262 246 M C 1.031 177.382 176.300 0.085 0.000 1.063 246 M CA 1.334 56.780 55.300 0.244 0.000 1.097 246 M CB -0.473 32.257 32.600 0.217 0.000 1.382 246 M HN 0.548 nan 8.290 nan 0.000 0.413 247 N N 0.765 119.502 118.700 0.061 0.000 2.725 247 N HA -0.219 4.521 4.740 0.000 0.000 0.251 247 N C -0.399 175.100 175.510 -0.018 0.000 1.031 247 N CA 0.657 53.709 53.050 0.004 0.000 0.720 247 N CB -0.397 38.057 38.487 -0.056 0.000 0.930 247 N HN 0.421 nan 8.380 nan 0.000 0.543 248 R N -3.288 117.226 120.500 0.023 0.000 3.922 248 R HA -0.237 4.103 4.340 0.000 0.000 0.447 248 R C -0.588 175.714 176.300 0.004 0.000 1.035 248 R CA 1.454 57.564 56.100 0.017 0.000 1.289 248 R CB -1.165 29.138 30.300 0.005 0.000 1.906 248 R HN 0.435 nan 8.270 nan 0.000 0.540 249 R N 2.073 122.564 120.500 -0.016 0.000 2.308 249 R HA 0.234 4.574 4.340 0.000 0.000 0.305 249 R C -2.022 174.343 176.300 0.108 0.000 1.053 249 R CA -1.545 54.543 56.100 -0.020 0.000 0.957 249 R CB 0.546 30.688 30.300 -0.264 0.000 1.022 249 R HN -0.031 nan 8.270 nan 0.000 0.461 250 P HA 0.086 nan 4.420 nan 0.000 0.271 250 P C -0.480 176.873 177.300 0.088 0.000 1.218 250 P CA 0.017 63.148 63.100 0.052 0.000 0.780 250 P CB 0.745 32.455 31.700 0.016 0.000 0.901 251 I N -0.968 119.590 120.570 -0.020 0.000 3.002 251 I HA 0.618 4.788 4.170 0.000 0.000 0.310 251 I C -0.942 175.094 176.117 -0.136 0.000 1.087 251 I CA -1.651 59.593 61.300 -0.093 0.000 1.017 251 I CB 1.981 39.865 38.000 -0.193 0.000 1.226 251 I HN 0.097 nan 8.210 nan 0.000 0.443 252 L N 1.654 122.778 121.223 -0.164 0.000 2.354 252 L HA 0.571 4.911 4.340 0.000 0.000 0.269 252 L C -0.471 176.219 176.870 -0.300 0.000 1.005 252 L CA -0.591 54.120 54.840 -0.214 0.000 0.819 252 L CB 2.268 44.243 42.059 -0.140 0.000 1.311 252 L HN 0.653 nan 8.230 nan 0.000 0.423 253 T N 3.244 117.474 114.554 -0.541 0.000 2.771 253 T HA 0.588 4.938 4.350 0.000 0.000 0.281 253 T C -0.192 174.209 174.700 -0.499 0.000 0.982 253 T CA -0.234 61.524 62.100 -0.570 0.000 0.978 253 T CB 0.939 69.287 68.868 -0.867 0.000 0.930 253 T HN 0.251 nan 8.240 nan 0.000 0.447 254 I N 4.477 124.901 120.570 -0.243 0.000 2.339 254 I HA 0.401 4.571 4.170 0.000 0.000 0.290 254 I C -0.468 175.637 176.117 -0.020 0.000 0.994 254 I CA -0.878 60.365 61.300 -0.094 0.000 1.191 254 I CB 1.245 39.216 38.000 -0.049 0.000 1.343 254 I HN 0.328 nan 8.210 nan 0.000 0.458 255 I N 5.491 126.123 120.570 0.103 0.000 2.362 255 I HA 0.345 4.515 4.170 0.000 0.000 0.289 255 I C 0.045 176.295 176.117 0.221 0.000 0.994 255 I CA -0.212 61.204 61.300 0.193 0.000 1.158 255 I CB 1.407 39.619 38.000 0.353 0.000 1.315 255 I HN 0.493 nan 8.210 nan 0.000 0.451 256 T N 6.825 121.438 114.554 0.099 0.000 2.829 256 T HA 0.521 4.871 4.350 0.000 0.000 0.280 256 T C -0.417 174.172 174.700 -0.185 0.000 0.999 256 T CA -0.509 61.591 62.100 0.001 0.000 0.983 256 T CB 2.211 71.082 68.868 0.005 0.000 0.968 256 T HN 0.294 nan 8.240 nan 0.000 0.446 257 L N 4.058 125.019 121.223 -0.437 0.000 2.275 257 L HA 0.565 4.905 4.340 0.000 0.000 0.288 257 L C -0.092 176.613 176.870 -0.275 0.000 1.046 257 L CA -0.059 54.435 54.840 -0.576 0.000 0.805 257 L CB 0.473 41.880 42.059 -1.086 0.000 1.193 257 L HN 0.789 nan 8.230 nan 0.000 0.426 258 E N 1.764 121.850 120.200 -0.190 0.000 2.393 258 E HA 0.514 4.864 4.350 0.000 0.000 0.273 258 E C -1.498 175.047 176.600 -0.093 0.000 0.918 258 E CA -1.032 55.307 56.400 -0.102 0.000 0.773 258 E CB 1.412 31.076 29.700 -0.061 0.000 1.275 258 E HN 0.556 nan 8.360 nan 0.000 0.451 259 D N 0.328 120.696 120.400 -0.053 0.000 2.447 259 D HA 0.008 4.648 4.640 0.000 0.000 0.265 259 D C 1.052 177.330 176.300 -0.037 0.000 1.250 259 D CA -0.127 53.845 54.000 -0.046 0.000 1.046 259 D CB 0.488 41.279 40.800 -0.015 0.000 1.095 259 D HN 0.431 nan 8.370 nan 0.000 0.555 260 S N -1.307 114.375 115.700 -0.029 0.000 2.469 260 S HA -0.133 4.337 4.470 0.000 0.000 0.238 260 S C 1.554 176.143 174.600 -0.018 0.000 0.998 260 S CA 0.773 58.959 58.200 -0.023 0.000 0.957 260 S CB -0.535 62.654 63.200 -0.019 0.000 0.764 260 S HN 0.367 nan 8.310 nan 0.000 0.514 261 S N 0.249 115.941 115.700 -0.014 0.000 2.548 261 S HA 0.464 4.934 4.470 0.000 0.000 0.215 261 S C 1.391 175.983 174.600 -0.013 0.000 0.976 261 S CA 0.351 58.544 58.200 -0.011 0.000 0.908 261 S CB 0.193 63.389 63.200 -0.007 0.000 0.781 261 S HN 1.032 nan 8.310 nan 0.000 0.519 262 G N 2.106 110.895 108.800 -0.017 0.000 2.157 262 G HA2 -0.197 3.763 3.960 0.000 0.000 0.239 262 G HA3 -0.197 3.763 3.960 0.000 0.000 0.239 262 G C -0.251 174.640 174.900 -0.014 0.000 0.982 262 G CA -0.543 44.546 45.100 -0.018 0.000 0.650 262 G HN 0.421 nan 8.290 nan 0.000 0.527 263 N N 0.116 118.811 118.700 -0.009 0.000 2.525 263 N HA 0.380 5.120 4.740 0.000 0.000 0.271 263 N C 0.328 175.845 175.510 0.011 0.000 1.194 263 N CA -0.379 52.672 53.050 0.002 0.000 0.964 263 N CB 1.527 40.020 38.487 0.009 0.000 1.126 263 N HN 0.326 nan 8.380 nan 0.000 0.452 264 L N 2.195 123.434 121.223 0.027 0.000 2.462 264 L HA 0.063 4.403 4.340 0.000 0.000 0.272 264 L C 0.689 177.641 176.870 0.137 0.000 1.166 264 L CA 0.565 55.444 54.840 0.066 0.000 0.880 264 L CB 0.121 42.220 42.059 0.067 0.000 1.142 264 L HN 0.554 nan 8.230 nan 0.000 0.473 265 L N 4.406 125.691 121.223 0.104 0.000 2.685 265 L HA 0.520 4.860 4.340 0.000 0.000 0.235 265 L C 0.800 177.682 176.870 0.020 0.000 1.070 265 L CA 0.272 55.175 54.840 0.105 0.000 0.888 265 L CB 0.332 42.398 42.059 0.012 0.000 1.203 265 L HN 0.787 nan 8.230 nan 0.000 0.499 266 G N 0.148 108.946 108.800 -0.002 0.000 2.579 266 G HA2 0.543 4.503 3.960 0.000 0.000 0.292 266 G HA3 0.543 4.503 3.960 0.000 0.000 0.292 266 G C -1.945 173.048 174.900 0.156 0.000 1.484 266 G CA -0.484 44.611 45.100 -0.009 0.000 0.813 266 G HN -0.094 nan 8.290 nan 0.000 0.515 267 R N 0.516 121.247 120.500 0.385 0.000 2.604 267 R HA 0.580 4.920 4.340 0.000 0.000 0.270 267 R C -2.365 174.164 176.300 0.381 0.000 1.052 267 R CA -0.618 55.703 56.100 0.370 0.000 0.902 267 R CB 2.538 33.001 30.300 0.271 0.000 1.233 267 R HN 0.595 nan 8.270 nan 0.000 0.455 268 D N 0.441 121.053 120.400 0.353 0.000 2.596 268 D HA 0.555 5.195 4.640 0.000 0.000 0.262 268 D C -1.652 174.793 176.300 0.242 0.000 1.210 268 D CA 0.048 54.199 54.000 0.252 0.000 0.873 268 D CB 2.477 43.373 40.800 0.161 0.000 1.408 268 D HN 0.614 nan 8.370 nan 0.000 0.441 269 S N -0.401 115.451 115.700 0.254 0.000 2.611 269 S HA 0.851 5.321 4.470 0.000 0.000 0.268 269 S C -1.435 173.363 174.600 0.329 0.000 1.156 269 S CA -0.928 57.378 58.200 0.177 0.000 0.817 269 S CB 1.404 64.632 63.200 0.047 0.000 1.122 269 S HN 0.570 nan 8.310 nan 0.000 0.466 270 F N -1.444 118.569 119.950 0.105 0.000 2.703 270 F HA 0.750 5.277 4.527 0.000 0.000 0.308 270 F C -0.738 175.065 175.800 0.005 0.000 1.126 270 F CA -0.982 57.070 58.000 0.086 0.000 0.959 270 F CB 0.938 40.015 39.000 0.129 0.000 1.297 270 F HN 0.847 nan 8.300 nan 0.000 0.441 271 E N 1.234 121.482 120.200 0.081 0.000 2.374 271 E HA 0.658 5.008 4.350 0.000 0.000 0.260 271 E C -1.530 175.019 176.600 -0.084 0.000 1.101 271 E CA -0.657 55.700 56.400 -0.071 0.000 0.907 271 E CB 1.588 31.238 29.700 -0.084 0.000 1.014 271 E HN 0.607 nan 8.360 nan 0.000 0.427 272 V N 3.528 123.317 119.914 -0.207 0.000 2.760 272 V HA 0.440 4.560 4.120 0.000 0.000 0.309 272 V C -0.623 175.273 176.094 -0.330 0.000 1.077 272 V CA -0.803 61.319 62.300 -0.296 0.000 0.910 272 V CB 1.927 33.487 31.823 -0.438 0.000 1.008 272 V HN 0.681 nan 8.190 nan 0.000 0.424 273 R N 2.957 123.221 120.500 -0.394 0.000 2.483 273 R HA 0.702 5.042 4.340 0.000 0.000 0.303 273 R C -1.900 174.322 176.300 -0.130 0.000 0.987 273 R CA -0.382 55.566 56.100 -0.253 0.000 0.881 273 R CB 1.925 32.039 30.300 -0.310 0.000 1.177 273 R HN 0.546 nan 8.270 nan 0.000 0.451 274 V N 5.476 125.363 119.914 -0.044 0.000 2.364 274 V HA 0.377 4.497 4.120 0.000 0.000 0.272 274 V C 0.275 176.514 176.094 0.242 0.000 1.036 274 V CA -0.428 61.901 62.300 0.049 0.000 0.880 274 V CB 0.396 32.223 31.823 0.007 0.000 0.991 274 V HN 0.966 nan 8.190 nan 0.000 0.460 275 C N 2.565 122.039 119.300 0.290 0.000 3.323 275 C HA 0.887 5.347 4.460 0.000 0.000 0.324 275 C C 1.478 176.657 174.990 0.316 0.000 1.428 275 C CA -0.188 59.019 59.018 0.315 0.000 1.368 275 C CB 1.331 29.192 27.740 0.201 0.000 1.731 275 C HN 0.826 nan 8.230 nan 0.000 0.455 276 A N -0.673 122.249 122.820 0.170 0.000 1.930 276 A HA 0.128 4.448 4.320 0.000 0.000 0.217 276 A C 0.968 178.622 177.584 0.117 0.000 1.175 276 A CA 1.709 53.828 52.037 0.136 0.000 0.627 276 A CB -0.727 18.276 19.000 0.004 0.000 0.815 276 A HN 1.116 nan 8.150 nan 0.000 0.443 277 C N -0.639 118.715 119.300 0.091 0.000 2.816 277 C HA 0.420 4.880 4.460 0.000 0.000 0.255 277 C C -1.738 173.288 174.990 0.060 0.000 1.141 277 C CA -0.933 58.123 59.018 0.064 0.000 1.554 277 C CB 0.394 28.152 27.740 0.030 0.000 1.778 277 C HN 0.348 nan 8.230 nan 0.000 0.429 278 P HA -0.121 nan 4.420 nan 0.000 0.216 278 P C 1.787 179.037 177.300 -0.083 0.000 1.153 278 P CA 1.909 65.066 63.100 0.096 0.000 0.858 278 P CB 0.209 32.003 31.700 0.157 0.000 0.789 279 G N -0.095 108.672 108.800 -0.055 0.000 2.446 279 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 279 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 279 G C 1.752 176.563 174.900 -0.150 0.000 1.168 279 G CA 0.778 45.817 45.100 -0.101 0.000 0.771 279 G HN 0.221 nan 8.290 nan 0.000 0.551 280 R N 0.260 120.700 120.500 -0.099 0.000 2.075 280 R HA -0.073 4.267 4.340 0.000 0.000 0.232 280 R C 2.016 178.232 176.300 -0.140 0.000 1.126 280 R CA 1.695 57.738 56.100 -0.094 0.000 0.963 280 R CB -0.299 29.974 30.300 -0.045 0.000 0.858 280 R HN 0.187 nan 8.270 nan 0.000 0.435 281 D N -0.014 120.297 120.400 -0.148 0.000 2.144 281 D HA -0.163 4.477 4.640 0.000 0.000 0.200 281 D C 1.904 177.917 176.300 -0.478 0.000 0.978 281 D CA 0.987 54.897 54.000 -0.151 0.000 0.833 281 D CB -0.196 40.645 40.800 0.068 0.000 0.961 281 D HN 0.268 nan 8.370 nan 0.000 0.470 282 R N 0.683 120.601 120.500 -0.971 0.000 2.066 282 R HA -0.043 4.297 4.340 0.000 0.000 0.232 282 R C 2.204 178.206 176.300 -0.495 0.000 1.131 282 R CA 1.025 56.357 56.100 -1.280 0.000 0.955 282 R CB 0.061 29.697 30.300 -1.106 0.000 0.851 282 R HN 0.014 nan 8.270 nan 0.000 0.432 283 R N -0.556 119.752 120.500 -0.320 0.000 2.091 283 R HA -0.091 4.249 4.340 0.000 0.000 0.238 283 R C 2.262 178.487 176.300 -0.126 0.000 1.136 283 R CA 2.275 58.270 56.100 -0.174 0.000 0.959 283 R CB -0.332 29.894 30.300 -0.124 0.000 0.856 283 R HN 0.286 nan 8.270 nan 0.000 0.437 284 T N 0.407 114.889 114.554 -0.120 0.000 2.737 284 T HA -0.119 4.231 4.350 0.000 0.000 0.265 284 T C 1.459 176.135 174.700 -0.040 0.000 1.038 284 T CA 1.303 63.365 62.100 -0.063 0.000 1.144 284 T CB -0.086 68.757 68.868 -0.041 0.000 0.866 284 T HN 0.367 nan 8.240 nan 0.000 0.434 285 E N 0.806 120.982 120.200 -0.039 0.000 2.106 285 E HA -0.096 4.254 4.350 0.000 0.000 0.192 285 E C 2.316 178.919 176.600 0.006 0.000 0.984 285 E CA 0.784 57.201 56.400 0.028 0.000 0.806 285 E CB -0.039 29.753 29.700 0.152 0.000 0.750 285 E HN 0.589 nan 8.360 nan 0.000 0.458 286 E N 0.595 120.771 120.200 -0.040 0.000 2.208 286 E HA -0.185 4.165 4.350 0.000 0.000 0.193 286 E C 1.920 178.503 176.600 -0.029 0.000 0.988 286 E CA 0.668 57.047 56.400 -0.036 0.000 0.828 286 E CB 0.093 29.753 29.700 -0.066 0.000 0.763 286 E HN 0.080 nan 8.360 nan 0.000 0.478 287 E N 1.572 121.752 120.200 -0.034 0.000 2.047 287 E HA -0.154 4.196 4.350 0.000 0.000 0.191 287 E C 1.619 178.211 176.600 -0.013 0.000 0.987 287 E CA 1.204 57.589 56.400 -0.024 0.000 0.799 287 E CB -0.161 29.523 29.700 -0.027 0.000 0.752 287 E HN 0.083 nan 8.360 nan 0.000 0.449 288 N N 0.216 118.912 118.700 -0.007 0.000 2.205 288 N HA -0.149 4.591 4.740 0.000 0.000 0.186 288 N C 1.636 177.148 175.510 0.003 0.000 1.015 288 N CA 1.018 54.069 53.050 0.001 0.000 0.862 288 N CB -0.383 38.110 38.487 0.009 0.000 0.986 288 N HN 0.228 nan 8.380 nan 0.000 0.429 289 L N 0.901 122.126 121.223 0.003 0.000 2.109 289 L HA 0.025 4.365 4.340 0.000 0.000 0.207 289 L C 1.259 178.129 176.870 -0.000 0.000 1.086 289 L CA 1.091 55.934 54.840 0.004 0.000 0.760 289 L CB -0.302 41.760 42.059 0.005 0.000 0.910 289 L HN 0.029 nan 8.230 nan 0.000 0.437 290 R N 0.000 120.497 120.500 -0.005 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 290 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535