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 1xu2_1_B DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSKADSDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSMPSD PDRAYNScYS DATA SEQUENCE AGVFHLHQGD IITVKIPRAN AKLSLSPHGT FLGFVKL 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 105 K HA 0.000 nan 4.320 nan 0.000 0.191 105 K C 0.000 176.556 176.600 -0.073 0.000 0.988 105 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 105 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 106 H N 1.864 120.940 119.070 0.010 0.000 2.764 106 H HA 0.194 4.750 4.556 -0.000 0.000 0.341 106 H C -0.137 175.211 175.328 0.034 0.000 1.072 106 H CA 0.157 56.211 56.048 0.011 0.000 1.444 106 H CB 1.200 30.970 29.762 0.013 0.000 1.458 106 H HN 0.119 nan 8.280 nan 0.000 0.572 107 S N 2.418 118.197 115.700 0.131 0.000 2.537 107 S HA 0.200 4.670 4.470 -0.000 0.000 0.286 107 S C 0.475 175.192 174.600 0.195 0.000 1.299 107 S CA -0.597 57.687 58.200 0.140 0.000 1.067 107 S CB 0.333 63.614 63.200 0.134 0.000 0.864 107 S HN 0.507 nan 8.310 nan 0.000 0.494 108 V N 1.805 121.826 119.914 0.179 0.000 3.078 108 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 108 V C -1.279 174.930 176.094 0.191 0.000 1.138 108 V CA -1.067 61.359 62.300 0.210 0.000 1.007 108 V CB 1.929 33.861 31.823 0.182 0.000 1.045 108 V HN 0.608 nan 8.190 nan 0.000 0.432 109 L N 2.615 123.982 121.223 0.239 0.000 2.580 109 L HA 0.675 5.015 4.340 -0.000 0.000 0.266 109 L C -1.313 175.720 176.870 0.272 0.000 0.955 109 L CA -0.098 54.864 54.840 0.204 0.000 0.886 109 L CB 1.669 43.787 42.059 0.097 0.000 1.263 109 L HN 1.110 nan 8.230 nan 0.000 0.406 110 H N 4.263 123.409 119.070 0.127 0.000 2.466 110 H HA 0.858 5.414 4.556 -0.000 0.000 0.338 110 H C -1.539 173.850 175.328 0.101 0.000 1.091 110 H CA -0.277 55.839 56.048 0.112 0.000 1.207 110 H CB 1.323 31.163 29.762 0.130 0.000 1.466 110 H HN 0.599 nan 8.280 nan 0.000 0.493 111 L N 5.119 126.128 121.223 -0.356 0.000 2.401 111 L HA 0.618 4.958 4.340 -0.000 0.000 0.266 111 L C -0.777 176.101 176.870 0.013 0.000 0.991 111 L CA -1.180 53.589 54.840 -0.119 0.000 0.818 111 L CB 2.105 44.074 42.059 -0.150 0.000 1.321 111 L HN 0.536 nan 8.230 nan 0.000 0.413 112 V N -0.216 119.867 119.914 0.281 0.000 3.040 112 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 112 V C -2.838 173.445 176.094 0.314 0.000 1.115 112 V CA -2.630 59.888 62.300 0.363 0.000 0.998 112 V CB 2.100 34.042 31.823 0.199 0.000 1.042 112 V HN 0.478 nan 8.190 nan 0.000 0.433 113 P HA 0.297 nan 4.420 nan 0.000 0.271 113 P C 0.369 177.612 177.300 -0.094 0.000 1.218 113 P CA 0.195 63.173 63.100 -0.202 0.000 0.780 113 P CB 1.519 33.058 31.700 -0.268 0.000 0.901 114 V N 0.842 120.674 119.914 -0.136 0.000 2.908 114 V HA 0.349 4.469 4.120 -0.000 0.000 0.240 114 V C 0.131 176.163 176.094 -0.104 0.000 1.117 114 V CA 1.156 63.409 62.300 -0.079 0.000 1.133 114 V CB 0.081 31.880 31.823 -0.040 0.000 0.857 114 V HN 0.473 nan 8.190 nan 0.000 0.478 115 N N -0.660 117.946 118.700 -0.156 0.000 3.020 115 N HA 0.405 5.145 4.740 -0.000 0.000 0.248 115 N C -1.295 174.099 175.510 -0.193 0.000 1.480 115 N CA -0.066 52.899 53.050 -0.141 0.000 0.874 115 N CB 2.171 40.602 38.487 -0.093 0.000 1.433 115 N HN 0.528 nan 8.380 nan 0.000 0.530 116 I N -1.417 119.063 120.570 -0.150 0.000 2.707 116 I HA 0.764 4.934 4.170 -0.000 0.000 0.309 116 I C -0.244 175.811 176.117 -0.104 0.000 1.001 116 I CA -0.418 60.792 61.300 -0.149 0.000 1.129 116 I CB 1.934 39.864 38.000 -0.116 0.000 1.308 116 I HN 0.523 nan 8.210 nan 0.000 0.466 117 T N 0.786 115.284 114.554 -0.093 0.000 2.909 117 T HA 0.562 4.912 4.350 -0.000 0.000 0.299 117 T C -0.519 174.152 174.700 -0.047 0.000 1.073 117 T CA -0.784 61.278 62.100 -0.062 0.000 0.999 117 T CB 1.578 70.411 68.868 -0.058 0.000 1.098 117 T HN 0.681 nan 8.240 nan 0.000 0.477 118 S N 1.082 116.761 115.700 -0.035 0.000 2.609 118 S HA 0.342 4.812 4.470 -0.000 0.000 0.250 118 S C -0.625 173.963 174.600 -0.022 0.000 1.112 118 S CA -0.827 57.358 58.200 -0.026 0.000 1.102 118 S CB 0.376 63.563 63.200 -0.023 0.000 1.124 118 S HN 0.692 nan 8.310 nan 0.000 0.460 119 K N 2.261 122.650 120.400 -0.019 0.000 2.414 119 K HA 0.273 4.593 4.320 -0.000 0.000 0.272 119 K C 1.557 178.148 176.600 -0.014 0.000 0.993 119 K CA 0.288 56.565 56.287 -0.016 0.000 0.964 119 K CB 0.535 33.026 32.500 -0.015 0.000 0.925 119 K HN 0.629 nan 8.250 nan 0.000 0.487 120 A N 3.185 125.997 122.820 -0.013 0.000 1.852 120 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 120 A C 1.301 178.878 177.584 -0.011 0.000 1.215 120 A CA 2.002 54.032 52.037 -0.012 0.000 0.641 120 A CB -0.325 18.669 19.000 -0.010 0.000 0.838 120 A HN 0.790 nan 8.150 nan 0.000 0.450 121 D N -0.457 119.937 120.400 -0.010 0.000 2.339 121 D HA 0.119 4.758 4.640 -0.000 0.000 0.217 121 D C 0.789 177.084 176.300 -0.010 0.000 1.050 121 D CA 0.701 54.696 54.000 -0.009 0.000 0.856 121 D CB -0.052 40.743 40.800 -0.008 0.000 0.922 121 D HN 0.517 nan 8.370 nan 0.000 0.518 122 S N 0.008 115.702 115.700 -0.011 0.000 2.600 122 S HA 0.169 4.639 4.470 -0.000 0.000 0.265 122 S C 0.261 174.854 174.600 -0.011 0.000 1.325 122 S CA -0.475 57.718 58.200 -0.011 0.000 1.002 122 S CB 1.551 64.744 63.200 -0.013 0.000 0.921 122 S HN -0.083 nan 8.310 nan 0.000 0.554 123 D N 0.940 121.333 120.400 -0.011 0.000 3.088 123 D HA 0.409 5.049 4.640 -0.000 0.000 0.310 123 D C -0.940 175.352 176.300 -0.013 0.000 1.351 123 D CA 0.012 54.005 54.000 -0.011 0.000 0.921 123 D CB 0.939 41.734 40.800 -0.009 0.000 1.045 123 D HN 0.310 nan 8.370 nan 0.000 0.504 124 V N -0.067 119.839 119.914 -0.013 0.000 2.932 124 V HA 0.456 4.576 4.120 -0.000 0.000 0.307 124 V C -1.082 175.005 176.094 -0.012 0.000 1.147 124 V CA -0.171 62.122 62.300 -0.013 0.000 0.951 124 V CB 2.625 34.439 31.823 -0.015 0.000 1.031 124 V HN 0.077 nan 8.190 nan 0.000 0.426 125 T N 5.477 120.027 114.554 -0.007 0.000 2.824 125 T HA 0.622 4.972 4.350 -0.000 0.000 0.282 125 T C -0.850 173.840 174.700 -0.018 0.000 0.993 125 T CA -0.410 61.683 62.100 -0.012 0.000 0.967 125 T CB 1.551 70.421 68.868 0.003 0.000 0.960 125 T HN 0.787 nan 8.240 nan 0.000 0.441 126 E N 1.030 121.203 120.200 -0.045 0.000 2.339 126 E HA 0.726 5.076 4.350 -0.000 0.000 0.262 126 E C -1.171 175.334 176.600 -0.158 0.000 0.934 126 E CA -0.994 55.369 56.400 -0.061 0.000 0.802 126 E CB 2.183 31.861 29.700 -0.035 0.000 1.275 126 E HN 0.237 nan 8.360 nan 0.000 0.427 127 V N 2.099 121.850 119.914 -0.270 0.000 2.540 127 V HA 0.299 4.419 4.120 -0.000 0.000 0.302 127 V C -0.249 175.415 176.094 -0.717 0.000 1.035 127 V CA -0.758 61.178 62.300 -0.607 0.000 0.873 127 V CB 1.574 32.746 31.823 -1.084 0.000 0.992 127 V HN 0.624 nan 8.190 nan 0.000 0.428 128 M N 4.073 123.367 119.600 -0.510 0.000 2.146 128 M HA 0.293 4.773 4.480 -0.000 0.000 0.352 128 M C -0.898 175.168 176.300 -0.390 0.000 1.343 128 M CA 0.213 55.317 55.300 -0.326 0.000 1.115 128 M CB 0.487 32.990 32.600 -0.161 0.000 1.657 128 M HN 0.622 nan 8.290 nan 0.000 0.471 129 W N 2.807 124.101 121.300 -0.009 0.000 2.516 129 W HA 0.447 5.107 4.660 -0.000 0.000 0.343 129 W C 0.096 176.615 176.519 0.001 0.000 1.094 129 W CA -0.519 56.823 57.345 -0.005 0.000 1.250 129 W CB 0.928 30.387 29.460 -0.001 0.000 1.308 129 W HN 0.470 nan 8.180 nan 0.000 0.588 130 Q N 2.881 122.852 119.800 0.284 0.000 2.337 130 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 130 Q C -2.755 173.340 176.000 0.159 0.000 1.043 130 Q CA -2.393 53.512 55.803 0.171 0.000 0.794 130 Q CB 2.721 31.524 28.738 0.109 0.000 1.281 130 Q HN 0.097 nan 8.270 nan 0.000 0.446 131 P HA 0.001 nan 4.420 nan 0.000 0.281 131 P C 0.386 177.746 177.300 0.101 0.000 1.252 131 P CA -0.333 62.826 63.100 0.098 0.000 0.778 131 P CB 1.562 33.309 31.700 0.079 0.000 0.895 132 V N 1.236 121.220 119.914 0.117 0.000 3.604 132 V HA 0.358 4.477 4.120 -0.000 0.000 0.277 132 V C 0.246 176.421 176.094 0.135 0.000 1.399 132 V CA 0.203 62.578 62.300 0.126 0.000 1.034 132 V CB 0.030 31.941 31.823 0.147 0.000 0.824 132 V HN 0.309 nan 8.190 nan 0.000 0.439 133 L N 1.362 122.680 121.223 0.159 0.000 2.464 133 L HA 0.801 5.141 4.340 -0.000 0.000 0.266 133 L C -0.805 176.144 176.870 0.132 0.000 0.965 133 L CA -0.660 54.264 54.840 0.140 0.000 0.833 133 L CB 2.036 44.190 42.059 0.157 0.000 1.296 133 L HN 0.348 nan 8.230 nan 0.000 0.405 134 R N 3.682 124.242 120.500 0.100 0.000 2.548 134 R HA 0.698 5.038 4.340 -0.000 0.000 0.280 134 R C -1.583 174.764 176.300 0.078 0.000 1.061 134 R CA -0.716 55.438 56.100 0.089 0.000 0.915 134 R CB 1.542 31.885 30.300 0.071 0.000 1.210 134 R HN 0.775 nan 8.270 nan 0.000 0.442 135 R N 2.976 123.526 120.500 0.084 0.000 2.564 135 R HA 0.547 4.886 4.340 -0.000 0.000 0.284 135 R C -0.853 175.491 176.300 0.074 0.000 1.031 135 R CA 0.328 56.471 56.100 0.072 0.000 0.904 135 R CB 1.868 32.213 30.300 0.076 0.000 1.199 135 R HN 0.898 nan 8.270 nan 0.000 0.443 136 G N 2.919 111.752 108.800 0.055 0.000 2.855 136 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.352 136 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.352 136 G C -0.760 174.175 174.900 0.058 0.000 1.415 136 G CA -0.003 45.127 45.100 0.051 0.000 0.871 136 G HN 0.827 nan 8.290 nan 0.000 0.543 137 R N -0.708 119.827 120.500 0.058 0.000 2.867 137 R HA 0.851 5.191 4.340 -0.000 0.000 0.227 137 R C 1.251 177.618 176.300 0.113 0.000 1.372 137 R CA -0.095 56.046 56.100 0.069 0.000 1.083 137 R CB 0.858 31.182 30.300 0.039 0.000 1.596 137 R HN 2.526 nan 8.270 nan 0.000 0.522 138 G N -0.825 108.071 108.800 0.160 0.000 2.238 138 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.217 138 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.217 138 G C -0.312 174.680 174.900 0.152 0.000 0.996 138 G CA -0.043 45.188 45.100 0.219 0.000 0.632 138 G HN 0.321 nan 8.290 nan 0.000 0.503 139 L N 0.340 121.609 121.223 0.077 0.000 2.431 139 L HA 0.756 5.095 4.340 -0.000 0.000 0.266 139 L C -0.700 176.155 176.870 -0.025 0.000 0.978 139 L CA -0.743 54.020 54.840 -0.129 0.000 0.822 139 L CB 2.448 44.295 42.059 -0.353 0.000 1.310 139 L HN 0.229 nan 8.230 nan 0.000 0.409 140 E N 2.432 122.599 120.200 -0.055 0.000 2.281 140 E HA 0.572 4.922 4.350 -0.000 0.000 0.266 140 E C -1.167 175.411 176.600 -0.037 0.000 0.893 140 E CA -0.614 55.811 56.400 0.041 0.000 0.798 140 E CB 2.016 31.868 29.700 0.253 0.000 1.245 140 E HN 0.693 nan 8.360 nan 0.000 0.410 141 A N 4.382 127.189 122.820 -0.022 0.000 2.440 141 A HA 0.298 4.618 4.320 -0.000 0.000 0.251 141 A C -0.435 177.182 177.584 0.055 0.000 1.089 141 A CA -0.078 51.968 52.037 0.015 0.000 0.779 141 A CB 0.314 19.353 19.000 0.065 0.000 1.022 141 A HN 0.643 nan 8.150 nan 0.000 0.492 142 Q N 2.413 122.251 119.800 0.062 0.000 2.309 142 Q HA 0.534 4.874 4.340 -0.000 0.000 0.254 142 Q C 0.253 176.296 176.000 0.072 0.000 0.938 142 Q CA -0.487 55.355 55.803 0.066 0.000 0.789 142 Q CB 0.909 29.682 28.738 0.059 0.000 1.313 142 Q HN 2.154 nan 8.270 nan 0.000 0.438 143 G N 4.045 112.889 108.800 0.073 0.000 2.556 143 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.283 143 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.283 143 G C 0.102 175.059 174.900 0.095 0.000 1.177 143 G CA 0.655 45.787 45.100 0.054 0.000 0.978 143 G HN 0.935 nan 8.290 nan 0.000 0.554 144 D N 0.557 121.000 120.400 0.071 0.000 2.325 144 D HA 0.377 5.017 4.640 -0.000 0.000 0.225 144 D C 0.916 177.348 176.300 0.221 0.000 1.096 144 D CA 0.845 54.910 54.000 0.109 0.000 0.844 144 D CB -0.243 40.560 40.800 0.005 0.000 0.925 144 D HN 1.061 nan 8.370 nan 0.000 0.513 145 I N -3.593 117.077 120.570 0.167 0.000 3.042 145 I HA 0.660 4.830 4.170 -0.000 0.000 0.310 145 I C -1.018 175.122 176.117 0.039 0.000 1.117 145 I CA -1.612 59.743 61.300 0.092 0.000 1.003 145 I CB 2.273 40.281 38.000 0.012 0.000 1.228 145 I HN -0.277 nan 8.210 nan 0.000 0.443 146 V N 2.720 122.600 119.914 -0.058 0.000 2.487 146 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 146 V C 0.028 175.963 176.094 -0.265 0.000 1.028 146 V CA -0.632 61.563 62.300 -0.176 0.000 0.860 146 V CB 1.433 33.086 31.823 -0.283 0.000 0.991 146 V HN 0.655 nan 8.190 nan 0.000 0.427 147 R N 2.522 122.836 120.500 -0.311 0.000 2.349 147 R HA 0.618 4.958 4.340 -0.000 0.000 0.299 147 R C -1.028 174.874 176.300 -0.664 0.000 1.027 147 R CA -0.487 55.312 56.100 -0.501 0.000 0.958 147 R CB 1.915 31.881 30.300 -0.556 0.000 1.047 147 R HN 0.531 nan 8.270 nan 0.000 0.468 148 V N 3.538 123.039 119.914 -0.689 0.000 2.439 148 V HA 0.163 4.283 4.120 -0.000 0.000 0.282 148 V C -0.001 175.699 176.094 -0.657 0.000 1.039 148 V CA -0.239 61.716 62.300 -0.574 0.000 0.913 148 V CB 1.415 32.990 31.823 -0.412 0.000 0.983 148 V HN 0.902 nan 8.190 nan 0.000 0.460 149 W N 0.271 121.529 121.300 -0.070 0.000 2.893 149 W HA 0.257 4.917 4.660 -0.000 0.000 0.253 149 W C 0.093 176.622 176.519 0.016 0.000 1.171 149 W CA -0.334 56.998 57.345 -0.021 0.000 1.480 149 W CB 0.584 30.030 29.460 -0.023 0.000 0.963 149 W HN 0.413 nan 8.180 nan 0.000 0.637 150 D N 0.694 121.245 120.400 0.252 0.000 2.329 150 D HA 0.175 4.815 4.640 -0.000 0.000 0.232 150 D C -0.078 176.333 176.300 0.185 0.000 1.088 150 D CA 0.100 54.221 54.000 0.202 0.000 0.835 150 D CB 1.332 42.244 40.800 0.187 0.000 1.078 150 D HN -0.315 nan 8.370 nan 0.000 0.495 151 T N 1.194 115.821 114.554 0.122 0.000 2.928 151 T HA 0.530 4.880 4.350 -0.000 0.000 0.305 151 T C 0.677 175.369 174.700 -0.014 0.000 1.035 151 T CA 0.043 62.172 62.100 0.048 0.000 1.145 151 T CB 0.836 69.752 68.868 0.080 0.000 0.963 151 T HN 0.585 nan 8.240 nan 0.000 0.545 152 G N 1.563 110.270 108.800 -0.155 0.000 2.327 152 G HA2 0.377 4.336 3.960 -0.000 0.000 0.291 152 G HA3 0.377 4.336 3.960 -0.000 0.000 0.291 152 G C -1.724 173.039 174.900 -0.229 0.000 1.290 152 G CA -1.048 43.917 45.100 -0.226 0.000 0.857 152 G HN 0.698 nan 8.290 nan 0.000 0.520 153 I N 0.696 121.155 120.570 -0.185 0.000 2.336 153 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 153 I C -1.031 175.013 176.117 -0.121 0.000 0.991 153 I CA -0.578 60.707 61.300 -0.025 0.000 1.227 153 I CB 1.308 39.326 38.000 0.031 0.000 1.366 153 I HN 0.381 nan 8.210 nan 0.000 0.466 154 Y N 5.387 125.741 120.300 0.091 0.000 2.425 154 Y HA 0.365 4.914 4.550 -0.000 0.000 0.344 154 Y C -0.093 175.886 175.900 0.130 0.000 0.969 154 Y CA -0.781 57.404 58.100 0.141 0.000 1.052 154 Y CB 1.882 40.476 38.460 0.224 0.000 1.215 154 Y HN 0.365 nan 8.280 nan 0.000 0.451 155 L N 4.698 126.071 121.223 0.250 0.000 2.462 155 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 155 L C -1.289 175.712 176.870 0.218 0.000 1.166 155 L CA -0.177 54.776 54.840 0.188 0.000 0.880 155 L CB 0.309 42.462 42.059 0.158 0.000 1.142 155 L HN 0.594 nan 8.230 nan 0.000 0.473 156 L N 6.582 127.909 121.223 0.172 0.000 2.333 156 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 156 L C -0.798 176.085 176.870 0.022 0.000 1.004 156 L CA -0.239 54.580 54.840 -0.035 0.000 0.820 156 L CB 1.642 43.797 42.059 0.160 0.000 1.247 156 L HN 0.455 nan 8.230 nan 0.000 0.416 157 Y N 1.346 121.555 120.300 -0.151 0.000 2.545 157 Y HA 0.872 5.422 4.550 -0.000 0.000 0.348 157 Y C -0.566 175.244 175.900 -0.150 0.000 1.002 157 Y CA -1.273 56.715 58.100 -0.186 0.000 1.039 157 Y CB 2.073 40.497 38.460 -0.060 0.000 1.271 157 Y HN 0.443 nan 8.280 nan 0.000 0.467 158 S N 2.351 117.986 115.700 -0.108 0.000 2.603 158 S HA 0.425 4.895 4.470 -0.000 0.000 0.274 158 S C -1.847 172.610 174.600 -0.238 0.000 1.168 158 S CA -0.541 57.580 58.200 -0.132 0.000 0.963 158 S CB 1.587 64.771 63.200 -0.028 0.000 1.078 158 S HN 0.980 nan 8.310 nan 0.000 0.477 159 Q N 3.484 123.061 119.800 -0.372 0.000 2.375 159 Q HA 0.783 5.123 4.340 -0.000 0.000 0.271 159 Q C -1.881 173.917 176.000 -0.337 0.000 1.074 159 Q CA -0.747 54.821 55.803 -0.392 0.000 0.808 159 Q CB 2.040 30.372 28.738 -0.678 0.000 1.327 159 Q HN 0.600 nan 8.270 nan 0.000 0.441 160 V N 3.616 123.381 119.914 -0.248 0.000 2.709 160 V HA 0.452 4.572 4.120 -0.000 0.000 0.308 160 V C -1.138 174.653 176.094 -0.505 0.000 1.062 160 V CA -0.915 61.142 62.300 -0.406 0.000 0.901 160 V CB 1.725 33.215 31.823 -0.555 0.000 1.003 160 V HN 0.755 nan 8.190 nan 0.000 0.425 161 L N 4.875 125.818 121.223 -0.467 0.000 2.272 161 L HA 0.711 5.051 4.340 -0.000 0.000 0.289 161 L C -1.183 175.463 176.870 -0.373 0.000 1.032 161 L CA 0.193 54.865 54.840 -0.281 0.000 0.810 161 L CB 0.658 42.666 42.059 -0.087 0.000 1.205 161 L HN 0.437 nan 8.230 nan 0.000 0.422 162 F N 3.962 123.954 119.950 0.070 0.000 2.480 162 F HA 0.417 4.944 4.527 -0.000 0.000 0.329 162 F C -0.070 175.783 175.800 0.088 0.000 1.091 162 F CA -0.447 57.584 58.000 0.051 0.000 0.972 162 F CB 1.290 40.296 39.000 0.010 0.000 1.150 162 F HN 0.542 nan 8.300 nan 0.000 0.467 163 H N 2.223 121.348 119.070 0.092 0.000 2.448 163 H HA 0.346 4.902 4.556 -0.000 0.000 0.237 163 H C -1.745 173.514 175.328 -0.115 0.000 1.391 163 H CA -0.623 55.329 56.048 -0.161 0.000 1.477 163 H CB 0.080 29.714 29.762 -0.213 0.000 1.520 163 H HN 0.558 nan 8.280 nan 0.000 0.502 164 D N 2.765 123.066 120.400 -0.165 0.000 2.927 164 D HA 0.077 4.717 4.640 -0.000 0.000 0.219 164 D C 0.826 177.038 176.300 -0.146 0.000 1.248 164 D CA -0.368 53.532 54.000 -0.166 0.000 0.861 164 D CB 2.170 42.930 40.800 -0.067 0.000 1.677 164 D HN 0.282 nan 8.370 nan 0.000 0.511 165 V N 0.362 120.194 119.914 -0.137 0.000 3.541 165 V HA 0.182 4.302 4.120 -0.000 0.000 0.267 165 V C 0.931 177.002 176.094 -0.039 0.000 1.213 165 V CA 0.251 62.503 62.300 -0.080 0.000 1.149 165 V CB -0.568 31.215 31.823 -0.067 0.000 0.822 165 V HN 0.482 nan 8.190 nan 0.000 0.462 166 T N 3.351 117.870 114.554 -0.059 0.000 2.905 166 T HA 0.071 4.421 4.350 -0.000 0.000 0.299 166 T C 0.854 175.526 174.700 -0.047 0.000 1.024 166 T CA 0.872 62.959 62.100 -0.022 0.000 1.151 166 T CB 0.277 69.092 68.868 -0.089 0.000 0.987 166 T HN 0.648 nan 8.240 nan 0.000 0.535 167 F N 2.043 121.946 119.950 -0.078 0.000 2.154 167 F HA -0.021 4.505 4.527 -0.000 0.000 0.301 167 F C 1.037 176.791 175.800 -0.075 0.000 1.087 167 F CA 0.656 58.618 58.000 -0.064 0.000 1.274 167 F CB -1.186 37.785 39.000 -0.048 0.000 1.009 167 F HN 0.533 nan 8.300 nan 0.000 0.485 168 T N -1.014 112.875 114.554 -1.108 0.000 2.893 168 T HA 0.670 5.020 4.350 -0.000 0.000 0.293 168 T C -0.584 173.736 174.700 -0.633 0.000 1.027 168 T CA -1.007 60.616 62.100 -0.796 0.000 0.988 168 T CB 2.446 70.779 68.868 -0.893 0.000 1.043 168 T HN 0.117 nan 8.240 nan 0.000 0.461 169 M N 1.038 120.301 119.600 -0.561 0.000 2.691 169 M HA 0.917 5.397 4.480 -0.000 0.000 0.293 169 M C 0.443 176.357 176.300 -0.644 0.000 1.259 169 M CA -0.278 54.559 55.300 -0.772 0.000 0.827 169 M CB 1.835 33.642 32.600 -1.322 0.000 1.753 169 M HN 1.340 nan 8.290 nan 0.000 0.465 170 G N 0.945 109.373 108.800 -0.619 0.000 2.343 170 G HA2 0.396 4.356 3.960 -0.000 0.000 0.289 170 G HA3 0.396 4.356 3.960 -0.000 0.000 0.289 170 G C -2.295 172.682 174.900 0.128 0.000 1.295 170 G CA -0.590 44.472 45.100 -0.064 0.000 0.869 170 G HN 0.818 nan 8.290 nan 0.000 0.522 171 Q N -0.763 119.115 119.800 0.131 0.000 2.421 171 Q HA 0.708 5.048 4.340 -0.000 0.000 0.280 171 Q C -1.754 174.238 176.000 -0.015 0.000 1.085 171 Q CA -0.962 54.890 55.803 0.081 0.000 0.807 171 Q CB 2.257 31.061 28.738 0.109 0.000 1.405 171 Q HN 0.928 nan 8.270 nan 0.000 0.419 172 V N 1.599 121.470 119.914 -0.071 0.000 2.378 172 V HA 0.403 4.522 4.120 -0.000 0.000 0.288 172 V C -0.383 175.564 176.094 -0.245 0.000 1.016 172 V CA -0.730 61.481 62.300 -0.149 0.000 0.840 172 V CB 1.640 33.400 31.823 -0.104 0.000 0.994 172 V HN 0.630 nan 8.190 nan 0.000 0.431 173 V N 4.348 123.979 119.914 -0.472 0.000 2.398 173 V HA 0.673 4.793 4.120 -0.000 0.000 0.286 173 V C 0.158 175.939 176.094 -0.521 0.000 1.026 173 V CA -0.004 61.940 62.300 -0.594 0.000 0.868 173 V CB 1.610 32.753 31.823 -1.133 0.000 0.982 173 V HN 0.944 nan 8.190 nan 0.000 0.443 174 S N 3.945 119.438 115.700 -0.346 0.000 2.627 174 S HA 0.762 5.232 4.470 -0.000 0.000 0.283 174 S C -0.685 173.787 174.600 -0.215 0.000 1.127 174 S CA -1.084 56.955 58.200 -0.269 0.000 0.863 174 S CB 2.266 65.359 63.200 -0.179 0.000 1.121 174 S HN 0.877 nan 8.310 nan 0.000 0.479 175 R N 0.471 120.866 120.500 -0.176 0.000 2.637 175 R HA 0.736 5.076 4.340 -0.000 0.000 0.291 175 R C -1.321 174.927 176.300 -0.086 0.000 0.963 175 R CA -0.809 55.217 56.100 -0.123 0.000 0.901 175 R CB 1.477 31.716 30.300 -0.103 0.000 1.160 175 R HN 0.560 nan 8.270 nan 0.000 0.457 176 E N 0.856 121.009 120.200 -0.078 0.000 2.238 176 E HA 0.653 5.003 4.350 -0.000 0.000 0.267 176 E C -0.759 175.807 176.600 -0.057 0.000 0.887 176 E CA -1.278 55.086 56.400 -0.061 0.000 0.769 176 E CB 2.483 32.146 29.700 -0.061 0.000 1.187 176 E HN 0.887 nan 8.360 nan 0.000 0.416 177 G N 0.946 109.721 108.800 -0.041 0.000 2.429 177 G HA2 0.207 4.167 3.960 -0.000 0.000 0.300 177 G HA3 0.207 4.167 3.960 -0.000 0.000 0.300 177 G C -0.906 173.974 174.900 -0.033 0.000 1.598 177 G CA -0.829 44.247 45.100 -0.040 0.000 0.863 177 G HN 0.526 nan 8.290 nan 0.000 0.614 178 Q N -0.955 118.824 119.800 -0.035 0.000 2.457 178 Q HA -0.088 4.252 4.340 -0.000 0.000 0.283 178 Q C 1.223 177.207 176.000 -0.026 0.000 1.234 178 Q CA 2.068 57.852 55.803 -0.033 0.000 0.877 178 Q CB -1.393 27.316 28.738 -0.048 0.000 1.250 178 Q HN 2.669 nan 8.270 nan 0.000 0.481 179 G N 0.390 109.175 108.800 -0.024 0.000 2.370 179 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.293 179 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.293 179 G C -0.376 174.512 174.900 -0.020 0.000 0.992 179 G CA 0.466 45.554 45.100 -0.021 0.000 1.247 179 G HN 0.258 nan 8.290 nan 0.000 0.505 180 R N -0.426 120.060 120.500 -0.023 0.000 3.072 180 R HA 0.159 4.499 4.340 -0.000 0.000 0.293 180 R C -0.151 176.135 176.300 -0.024 0.000 1.210 180 R CA -0.822 55.266 56.100 -0.019 0.000 1.121 180 R CB 1.017 31.308 30.300 -0.014 0.000 1.286 180 R HN 0.473 nan 8.270 nan 0.000 0.393 181 R N 1.780 122.263 120.500 -0.029 0.000 2.340 181 R HA 0.158 4.498 4.340 -0.000 0.000 0.300 181 R C -0.587 175.690 176.300 -0.040 0.000 1.069 181 R CA 0.080 56.156 56.100 -0.041 0.000 0.984 181 R CB 0.989 31.263 30.300 -0.044 0.000 1.003 181 R HN 0.518 nan 8.270 nan 0.000 0.459 182 E N 2.819 122.986 120.200 -0.054 0.000 2.218 182 E HA 0.191 4.541 4.350 -0.000 0.000 0.263 182 E C -1.240 175.295 176.600 -0.107 0.000 0.879 182 E CA -0.714 55.653 56.400 -0.057 0.000 0.762 182 E CB 1.575 31.256 29.700 -0.031 0.000 1.166 182 E HN 0.532 nan 8.360 nan 0.000 0.415 183 T N 5.374 119.868 114.554 -0.100 0.000 2.814 183 T HA 0.159 4.509 4.350 -0.000 0.000 0.297 183 T C 1.297 175.884 174.700 -0.189 0.000 0.956 183 T CA -0.089 61.922 62.100 -0.147 0.000 1.123 183 T CB 0.625 69.435 68.868 -0.097 0.000 0.902 183 T HN 0.495 nan 8.240 nan 0.000 0.528 184 L N 2.378 123.386 121.223 -0.357 0.000 2.130 184 L HA 0.330 4.670 4.340 -0.000 0.000 0.200 184 L C 0.349 177.146 176.870 -0.122 0.000 1.075 184 L CA 0.700 55.215 54.840 -0.542 0.000 0.768 184 L CB -0.002 41.405 42.059 -1.087 0.000 0.933 184 L HN 0.694 nan 8.230 nan 0.000 0.451 185 F N -1.080 118.771 119.950 -0.165 0.000 2.711 185 F HA 0.649 5.175 4.527 -0.000 0.000 0.313 185 F C -0.817 174.960 175.800 -0.040 0.000 1.141 185 F CA -1.513 56.474 58.000 -0.021 0.000 0.941 185 F CB 1.136 40.183 39.000 0.077 0.000 1.349 185 F HN -0.135 nan 8.300 nan 0.000 0.464 186 R N 0.626 121.256 120.500 0.217 0.000 2.774 186 R HA 0.820 5.159 4.340 -0.000 0.000 0.272 186 R C -2.140 174.275 176.300 0.193 0.000 1.000 186 R CA -0.747 55.425 56.100 0.121 0.000 0.906 186 R CB 1.514 31.825 30.300 0.018 0.000 1.227 186 R HN 1.005 nan 8.270 nan 0.000 0.468 187 c N 2.323 121.009 118.600 0.144 0.000 2.455 187 c HA 0.759 5.329 4.570 -0.000 0.000 0.320 187 c C -0.753 173.379 174.090 0.070 0.000 1.226 187 c CA -0.533 55.874 56.329 0.130 0.000 1.569 187 c CB 0.251 42.857 42.510 0.160 0.000 2.200 187 c HN 0.793 nan 8.230 nan 0.000 0.491 188 I N 4.775 125.371 120.570 0.043 0.000 2.534 188 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 188 I C -0.536 175.568 176.117 -0.022 0.000 1.077 188 I CA -0.415 60.871 61.300 -0.023 0.000 1.051 188 I CB 1.729 39.709 38.000 -0.034 0.000 1.234 188 I HN 0.457 nan 8.210 nan 0.000 0.425 189 R N 3.387 123.841 120.500 -0.077 0.000 2.532 189 R HA 0.518 4.858 4.340 -0.000 0.000 0.297 189 R C -1.016 175.213 176.300 -0.118 0.000 0.984 189 R CA -0.459 55.610 56.100 -0.052 0.000 0.884 189 R CB 1.959 32.266 30.300 0.011 0.000 1.182 189 R HN 0.586 nan 8.270 nan 0.000 0.442 190 S N 4.215 119.875 115.700 -0.067 0.000 2.549 190 S HA 0.377 4.847 4.470 -0.000 0.000 0.279 190 S C -0.191 174.386 174.600 -0.038 0.000 1.321 190 S CA -0.108 58.055 58.200 -0.061 0.000 1.054 190 S CB 0.389 63.590 63.200 0.003 0.000 0.899 190 S HN 0.367 nan 8.310 nan 0.000 0.497 191 M N 3.599 123.171 119.600 -0.046 0.000 2.436 191 M HA 0.424 4.904 4.480 -0.000 0.000 0.331 191 M C -2.493 173.816 176.300 0.016 0.000 1.135 191 M CA -2.928 52.361 55.300 -0.020 0.000 0.987 191 M CB 0.359 32.920 32.600 -0.065 0.000 1.687 191 M HN 0.238 nan 8.290 nan 0.000 0.445 192 P HA 0.051 nan 4.420 nan 0.000 0.266 192 P C 0.487 177.800 177.300 0.021 0.000 1.193 192 P CA 0.192 63.314 63.100 0.036 0.000 0.770 192 P CB 0.364 32.096 31.700 0.053 0.000 0.836 193 S N -0.747 114.968 115.700 0.024 0.000 2.528 193 S HA -0.015 4.455 4.470 -0.000 0.000 0.219 193 S C 0.619 175.221 174.600 0.003 0.000 0.985 193 S CA 0.048 58.256 58.200 0.014 0.000 0.914 193 S CB -0.331 62.880 63.200 0.018 0.000 0.776 193 S HN 0.463 nan 8.310 nan 0.000 0.526 194 D N 3.233 123.641 120.400 0.014 0.000 2.316 194 D HA 0.271 4.911 4.640 -0.000 0.000 0.245 194 D C -1.477 174.828 176.300 0.009 0.000 1.171 194 D CA -2.424 51.586 54.000 0.017 0.000 0.856 194 D CB 1.630 42.451 40.800 0.036 0.000 1.090 194 D HN 0.010 nan 8.370 nan 0.000 0.476 195 P HA -0.122 nan 4.420 nan 0.000 0.218 195 P C 0.598 177.922 177.300 0.041 0.000 1.148 195 P CA 0.787 63.854 63.100 -0.055 0.000 0.822 195 P CB 0.458 32.116 31.700 -0.071 0.000 0.784 196 D N -0.101 120.353 120.400 0.091 0.000 2.218 196 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 196 D C 1.852 178.301 176.300 0.249 0.000 0.976 196 D CA 1.014 55.116 54.000 0.169 0.000 0.853 196 D CB -0.229 40.644 40.800 0.121 0.000 0.939 196 D HN 0.323 nan 8.370 nan 0.000 0.481 197 R N -0.063 120.546 120.500 0.182 0.000 2.334 197 R HA 0.298 4.638 4.340 -0.000 0.000 0.212 197 R C 0.510 176.955 176.300 0.241 0.000 0.897 197 R CA -0.066 56.169 56.100 0.226 0.000 1.056 197 R CB 0.801 31.182 30.300 0.135 0.000 1.046 197 R HN -0.087 nan 8.270 nan 0.000 0.513 198 A N 1.379 124.248 122.820 0.082 0.000 2.922 198 A HA 0.286 4.606 4.320 -0.000 0.000 0.298 198 A C -1.133 176.415 177.584 -0.060 0.000 1.588 198 A CA 0.037 52.078 52.037 0.007 0.000 1.288 198 A CB -0.458 18.496 19.000 -0.076 0.000 1.130 198 A HN 0.176 nan 8.150 nan 0.000 0.557 199 Y N 1.126 121.528 120.300 0.169 0.000 2.373 199 Y HA 0.512 5.062 4.550 -0.000 0.000 0.336 199 Y C -0.064 175.913 175.900 0.127 0.000 0.979 199 Y CA -0.827 57.367 58.100 0.157 0.000 1.080 199 Y CB 2.153 40.662 38.460 0.081 0.000 1.190 199 Y HN 0.578 nan 8.280 nan 0.000 0.446 200 N N 1.111 119.989 118.700 0.297 0.000 2.406 200 N HA 0.248 4.988 4.740 -0.000 0.000 0.283 200 N C -1.385 174.274 175.510 0.248 0.000 1.074 200 N CA -0.542 52.648 53.050 0.235 0.000 0.916 200 N CB 2.356 40.959 38.487 0.192 0.000 1.639 200 N HN 0.610 nan 8.380 nan 0.000 0.485 201 S N -0.013 115.792 115.700 0.175 0.000 2.610 201 S HA 0.539 5.008 4.470 -0.000 0.000 0.273 201 S C -0.074 174.631 174.600 0.174 0.000 1.274 201 S CA -0.513 57.767 58.200 0.133 0.000 1.023 201 S CB 1.373 64.629 63.200 0.094 0.000 0.962 201 S HN 0.561 nan 8.310 nan 0.000 0.523 202 c N 3.469 122.170 118.600 0.168 0.000 2.407 202 c HA 0.611 5.180 4.570 -0.000 0.000 0.328 202 c C -1.242 172.947 174.090 0.165 0.000 1.137 202 c CA -0.626 55.825 56.329 0.203 0.000 1.390 202 c CB -0.656 42.044 42.510 0.317 0.000 1.989 202 c HN 0.918 nan 8.230 nan 0.000 0.432 203 Y N 4.143 124.476 120.300 0.055 0.000 2.352 203 Y HA 0.714 5.264 4.550 -0.000 0.000 0.339 203 Y C -0.022 175.910 175.900 0.054 0.000 0.992 203 Y CA 0.177 58.301 58.100 0.039 0.000 1.100 203 Y CB 1.498 39.978 38.460 0.034 0.000 1.192 203 Y HN 0.622 nan 8.280 nan 0.000 0.458 204 S N 3.772 119.215 115.700 -0.428 0.000 2.618 204 S HA 0.953 5.423 4.470 -0.000 0.000 0.277 204 S C -1.700 172.336 174.600 -0.940 0.000 1.138 204 S CA -0.034 57.908 58.200 -0.429 0.000 0.844 204 S CB 1.308 64.449 63.200 -0.098 0.000 1.127 204 S HN 1.254 nan 8.310 nan 0.000 0.474 205 A N 0.818 123.088 122.820 -0.916 0.000 2.604 205 A HA 0.929 5.249 4.320 -0.000 0.000 0.295 205 A C -0.223 176.973 177.584 -0.646 0.000 1.067 205 A CA -0.137 51.402 52.037 -0.830 0.000 0.683 205 A CB 1.050 19.905 19.000 -0.241 0.000 1.281 205 A HN 1.594 nan 8.150 nan 0.000 0.407 206 G N -1.042 107.534 108.800 -0.373 0.000 2.645 206 G HA2 0.615 4.575 3.960 -0.000 0.000 0.292 206 G HA3 0.615 4.575 3.960 -0.000 0.000 0.292 206 G C -1.883 172.768 174.900 -0.415 0.000 1.415 206 G CA -0.364 44.534 45.100 -0.336 0.000 0.785 206 G HN 1.252 nan 8.290 nan 0.000 0.483 207 V N 0.484 119.957 119.914 -0.734 0.000 2.417 207 V HA 0.749 4.869 4.120 -0.000 0.000 0.291 207 V C -1.062 174.564 176.094 -0.781 0.000 1.024 207 V CA -0.330 61.688 62.300 -0.469 0.000 0.861 207 V CB 0.678 32.363 31.823 -0.230 0.000 0.985 207 V HN 0.513 nan 8.190 nan 0.000 0.436 208 F N 2.018 122.055 119.950 0.145 0.000 2.599 208 F HA 0.433 4.959 4.527 -0.000 0.000 0.311 208 F C 0.124 176.028 175.800 0.173 0.000 1.076 208 F CA -0.811 57.280 58.000 0.151 0.000 0.937 208 F CB 1.475 40.560 39.000 0.142 0.000 1.282 208 F HN 0.419 nan 8.300 nan 0.000 0.460 209 H N 4.131 123.338 119.070 0.229 0.000 2.934 209 H HA 0.412 4.968 4.556 -0.000 0.000 0.273 209 H C -1.081 174.231 175.328 -0.027 0.000 1.121 209 H CA 0.037 56.125 56.048 0.067 0.000 1.451 209 H CB 0.337 30.087 29.762 -0.020 0.000 1.469 209 H HN 0.475 nan 8.280 nan 0.000 0.476 210 L N 6.083 127.212 121.223 -0.158 0.000 2.309 210 L HA 0.269 4.608 4.340 -0.000 0.000 0.282 210 L C 0.314 176.996 176.870 -0.313 0.000 1.036 210 L CA -0.799 53.943 54.840 -0.164 0.000 0.806 210 L CB 1.449 43.439 42.059 -0.115 0.000 1.220 210 L HN 0.575 nan 8.230 nan 0.000 0.429 211 H N 2.107 121.160 119.070 -0.028 0.000 2.502 211 H HA 0.144 4.699 4.556 -0.000 0.000 0.338 211 H C -0.423 174.876 175.328 -0.048 0.000 1.155 211 H CA -0.593 55.449 56.048 -0.011 0.000 1.237 211 H CB 1.877 31.664 29.762 0.041 0.000 1.534 211 H HN 0.560 nan 8.280 nan 0.000 0.523 212 Q N 0.794 120.669 119.800 0.124 0.000 2.269 212 Q HA 0.068 4.408 4.340 -0.000 0.000 0.300 212 Q C 0.575 176.573 176.000 -0.004 0.000 1.070 212 Q CA 1.075 56.917 55.803 0.066 0.000 0.957 212 Q CB 0.077 28.904 28.738 0.149 0.000 1.131 212 Q HN 1.030 nan 8.270 nan 0.000 0.377 213 G N 3.636 112.323 108.800 -0.188 0.000 2.194 213 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 213 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 213 G C -0.436 174.327 174.900 -0.228 0.000 0.987 213 G CA 0.022 44.985 45.100 -0.228 0.000 0.635 213 G HN 0.706 nan 8.290 nan 0.000 0.520 214 D N 0.817 121.098 120.400 -0.199 0.000 2.399 214 D HA 0.448 5.087 4.640 -0.000 0.000 0.241 214 D C 0.823 176.978 176.300 -0.241 0.000 1.133 214 D CA 0.197 54.098 54.000 -0.165 0.000 0.890 214 D CB 0.710 41.439 40.800 -0.118 0.000 1.201 214 D HN 0.158 nan 8.370 nan 0.000 0.432 215 I N 2.984 123.448 120.570 -0.176 0.000 2.378 215 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 215 I C -0.126 175.910 176.117 -0.135 0.000 0.992 215 I CA -0.649 60.551 61.300 -0.168 0.000 1.154 215 I CB 1.156 39.084 38.000 -0.120 0.000 1.315 215 I HN 0.113 nan 8.210 nan 0.000 0.448 216 I N 5.919 126.410 120.570 -0.132 0.000 2.315 216 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 216 I C 0.743 176.822 176.117 -0.063 0.000 1.006 216 I CA -0.280 60.966 61.300 -0.091 0.000 1.265 216 I CB 1.181 39.175 38.000 -0.010 0.000 1.387 216 I HN 0.556 nan 8.210 nan 0.000 0.475 217 T N 3.571 118.078 114.554 -0.079 0.000 2.888 217 T HA 0.756 5.106 4.350 -0.000 0.000 0.284 217 T C -0.417 174.246 174.700 -0.062 0.000 1.017 217 T CA -0.713 61.363 62.100 -0.040 0.000 1.022 217 T CB 2.136 70.976 68.868 -0.047 0.000 1.013 217 T HN 0.190 nan 8.240 nan 0.000 0.465 218 V N 3.113 123.046 119.914 0.031 0.000 2.376 218 V HA 0.496 4.615 4.120 -0.000 0.000 0.287 218 V C -0.250 175.877 176.094 0.056 0.000 1.015 218 V CA -0.793 61.527 62.300 0.032 0.000 0.834 218 V CB 1.199 33.117 31.823 0.158 0.000 1.001 218 V HN 0.883 nan 8.190 nan 0.000 0.428 219 K N 4.780 125.180 120.400 0.000 0.000 2.345 219 K HA 0.650 4.970 4.320 -0.000 0.000 0.255 219 K C -1.332 175.279 176.600 0.019 0.000 0.934 219 K CA -0.845 55.445 56.287 0.005 0.000 0.801 219 K CB 2.696 35.184 32.500 -0.021 0.000 1.137 219 K HN 0.426 nan 8.250 nan 0.000 0.424 220 I N 4.589 125.185 120.570 0.042 0.000 2.297 220 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 220 I C -2.009 174.115 176.117 0.012 0.000 1.033 220 I CA -2.347 58.993 61.300 0.068 0.000 1.253 220 I CB 1.040 39.133 38.000 0.155 0.000 1.396 220 I HN 0.339 nan 8.210 nan 0.000 0.476 221 P HA 0.151 nan 4.420 nan 0.000 0.261 221 P C -0.625 176.652 177.300 -0.038 0.000 1.650 221 P CA -0.020 63.062 63.100 -0.030 0.000 0.846 221 P CB 0.014 31.691 31.700 -0.039 0.000 1.758 222 R N 0.314 120.795 120.500 -0.032 0.000 2.744 222 R HA 0.710 5.050 4.340 -0.000 0.000 0.279 222 R C -0.351 175.940 176.300 -0.015 0.000 0.977 222 R CA -0.853 55.228 56.100 -0.031 0.000 0.906 222 R CB 1.172 31.438 30.300 -0.056 0.000 1.197 222 R HN -0.040 nan 8.270 nan 0.000 0.463 223 A N 1.566 124.378 122.820 -0.014 0.000 2.388 223 A HA 0.283 4.603 4.320 -0.000 0.000 0.257 223 A C -0.315 177.263 177.584 -0.011 0.000 1.095 223 A CA -0.140 51.890 52.037 -0.012 0.000 0.791 223 A CB -0.314 18.679 19.000 -0.012 0.000 1.029 223 A HN 0.968 nan 8.150 nan 0.000 0.489 224 N N -0.848 117.845 118.700 -0.011 0.000 2.727 224 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 224 N C 0.121 175.629 175.510 -0.004 0.000 1.048 224 N CA 0.198 53.241 53.050 -0.011 0.000 0.714 224 N CB -1.202 37.276 38.487 -0.015 0.000 0.959 224 N HN 1.098 nan 8.380 nan 0.000 0.544 225 A N 0.614 123.442 122.820 0.012 0.000 2.462 225 A HA 0.188 4.508 4.320 -0.000 0.000 0.243 225 A C 0.561 178.180 177.584 0.058 0.000 1.076 225 A CA 0.253 52.318 52.037 0.047 0.000 0.773 225 A CB 0.395 19.460 19.000 0.107 0.000 1.010 225 A HN 0.305 nan 8.150 nan 0.000 0.493 226 K N 1.775 122.218 120.400 0.072 0.000 2.206 226 K HA 0.391 4.711 4.320 -0.000 0.000 0.268 226 K C -0.817 175.854 176.600 0.118 0.000 1.111 226 K CA 0.022 56.344 56.287 0.058 0.000 0.955 226 K CB 0.005 32.503 32.500 -0.004 0.000 1.406 226 K HN 0.598 nan 8.250 nan 0.000 0.427 227 L N -1.379 119.874 121.223 0.049 0.000 2.354 227 L HA 0.586 4.926 4.340 -0.000 0.000 0.269 227 L C -0.046 176.781 176.870 -0.072 0.000 1.005 227 L CA -0.702 54.106 54.840 -0.054 0.000 0.819 227 L CB 2.047 43.998 42.059 -0.181 0.000 1.311 227 L HN 0.064 nan 8.230 nan 0.000 0.423 228 S N 1.086 116.728 115.700 -0.096 0.000 2.549 228 S HA 0.416 4.886 4.470 -0.000 0.000 0.279 228 S C 0.842 175.381 174.600 -0.101 0.000 1.321 228 S CA -0.489 57.670 58.200 -0.068 0.000 1.054 228 S CB 0.211 63.377 63.200 -0.056 0.000 0.899 228 S HN 0.715 nan 8.310 nan 0.000 0.497 229 L N 3.554 124.727 121.223 -0.083 0.000 2.591 229 L HA 0.169 4.508 4.340 -0.000 0.000 0.228 229 L C 1.273 178.099 176.870 -0.072 0.000 1.133 229 L CA -0.118 54.668 54.840 -0.091 0.000 0.880 229 L CB -0.226 41.786 42.059 -0.078 0.000 1.033 229 L HN 0.563 nan 8.230 nan 0.000 0.450 230 S N 1.566 117.209 115.700 -0.095 0.000 2.537 230 S HA 0.090 4.560 4.470 -0.000 0.000 0.286 230 S C -1.016 173.516 174.600 -0.114 0.000 1.299 230 S CA -1.163 56.933 58.200 -0.174 0.000 1.067 230 S CB 0.765 63.782 63.200 -0.305 0.000 0.864 230 S HN 0.048 nan 8.310 nan 0.000 0.494 231 P HA -0.100 nan 4.420 nan 0.000 0.223 231 P C 0.636 178.106 177.300 0.283 0.000 1.151 231 P CA 1.158 64.345 63.100 0.144 0.000 0.787 231 P CB -0.239 31.571 31.700 0.182 0.000 0.788 232 H N -2.627 116.583 119.070 0.235 0.000 2.586 232 H HA 0.387 4.943 4.556 -0.000 0.000 0.273 232 H C 1.569 177.106 175.328 0.349 0.000 0.997 232 H CA 0.641 56.852 56.048 0.270 0.000 1.177 232 H CB -0.463 29.384 29.762 0.141 0.000 1.471 232 H HN 0.086 nan 8.280 nan 0.000 0.538 233 G N 0.724 109.617 108.800 0.155 0.000 2.641 233 G HA2 0.033 3.993 3.960 -0.000 0.000 0.207 233 G HA3 0.033 3.993 3.960 -0.000 0.000 0.207 233 G C 0.160 175.085 174.900 0.040 0.000 1.137 233 G CA 0.168 45.327 45.100 0.098 0.000 0.824 233 G HN 0.293 nan 8.290 nan 0.000 0.547 234 T N 1.083 115.678 114.554 0.068 0.000 2.841 234 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 234 T C -1.268 173.576 174.700 0.241 0.000 0.991 234 T CA -0.324 61.760 62.100 -0.026 0.000 0.966 234 T CB 1.550 70.380 68.868 -0.064 0.000 0.962 234 T HN 0.361 nan 8.240 nan 0.000 0.438 235 F N 1.723 121.842 119.950 0.282 0.000 2.807 235 F HA 0.862 5.389 4.527 -0.000 0.000 0.316 235 F C -2.469 173.297 175.800 -0.056 0.000 1.162 235 F CA -1.685 56.443 58.000 0.212 0.000 0.910 235 F CB 1.039 40.131 39.000 0.154 0.000 1.314 235 F HN 0.489 nan 8.300 nan 0.000 0.454 236 L N 1.135 122.274 121.223 -0.140 0.000 2.493 236 L HA 0.983 5.323 4.340 -0.000 0.000 0.265 236 L C -0.808 175.702 176.870 -0.602 0.000 0.954 236 L CA -0.059 54.438 54.840 -0.570 0.000 0.844 236 L CB 2.002 43.332 42.059 -1.215 0.000 1.302 236 L HN 1.286 nan 8.230 nan 0.000 0.405 237 G N 2.380 110.506 108.800 -1.123 0.000 2.695 237 G HA2 0.756 4.716 3.960 -0.000 0.000 0.290 237 G HA3 0.756 4.716 3.960 -0.000 0.000 0.290 237 G C -2.087 172.198 174.900 -1.026 0.000 1.410 237 G CA -0.513 44.010 45.100 -0.962 0.000 0.844 237 G HN 0.364 nan 8.290 nan 0.000 0.478 238 F N -0.630 119.214 119.950 -0.176 0.000 2.581 238 F HA 0.605 5.132 4.527 -0.000 0.000 0.311 238 F C -0.296 175.626 175.800 0.204 0.000 1.113 238 F CA -0.874 57.153 58.000 0.045 0.000 0.935 238 F CB 2.847 41.856 39.000 0.015 0.000 1.232 238 F HN 0.308 nan 8.300 nan 0.000 0.445 239 V N 2.466 122.638 119.914 0.430 0.000 2.525 239 V HA 0.349 4.469 4.120 -0.000 0.000 0.299 239 V C -0.365 175.882 176.094 0.254 0.000 1.034 239 V CA -1.265 61.218 62.300 0.306 0.000 0.863 239 V CB 1.836 33.762 31.823 0.173 0.000 0.999 239 V HN 0.667 nan 8.190 nan 0.000 0.423 240 K N 4.862 125.348 120.400 0.144 0.000 2.349 240 K HA 0.520 4.840 4.320 -0.000 0.000 0.288 240 K C -0.678 175.946 176.600 0.040 0.000 1.058 240 K CA -0.207 55.934 56.287 -0.243 0.000 0.953 240 K CB 0.430 32.731 32.500 -0.332 0.000 0.997 240 K HN 0.583 nan 8.250 nan 0.000 0.477 241 L N 0.000 121.199 121.223 -0.040 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.895 54.840 0.092 0.000 0.813 241 L CB 0.000 42.061 42.059 0.003 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502