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 1xu1_1_D 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 0.000 176.554 176.600 -0.076 0.000 0.988 105 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 105 K CB 0.000 32.515 32.500 0.026 0.000 1.064 106 H N 0.958 120.033 119.070 0.008 0.000 2.899 106 H HA 0.102 4.654 4.556 -0.007 0.000 0.303 106 H C -0.214 175.135 175.328 0.035 0.000 1.042 106 H CA 0.371 56.425 56.048 0.010 0.000 1.479 106 H CB 0.963 30.734 29.762 0.015 0.000 1.493 106 H HN 0.366 nan 8.280 nan 0.000 0.534 107 S N 2.580 118.357 115.700 0.128 0.000 2.562 107 S HA 0.219 4.687 4.470 -0.003 0.000 0.281 107 S C 0.434 175.145 174.600 0.185 0.000 1.333 107 S CA -0.649 57.632 58.200 0.135 0.000 1.052 107 S CB 0.693 63.967 63.200 0.124 0.000 0.884 107 S HN 0.534 nan 8.310 nan 0.000 0.506 108 V N 1.688 121.704 119.914 0.170 0.000 2.925 108 V HA 0.896 5.015 4.120 -0.003 0.000 0.311 108 V C -1.350 174.853 176.094 0.181 0.000 1.104 108 V CA -1.012 61.406 62.300 0.197 0.000 0.954 108 V CB 1.807 33.732 31.823 0.170 0.000 1.022 108 V HN 0.622 nan 8.190 nan 0.000 0.427 109 L N 3.421 124.779 121.223 0.225 0.000 2.528 109 L HA 0.703 5.041 4.340 -0.003 0.000 0.267 109 L C -1.323 175.696 176.870 0.248 0.000 0.961 109 L CA -0.196 54.758 54.840 0.190 0.000 0.866 109 L CB 1.712 43.829 42.059 0.096 0.000 1.248 109 L HN 1.074 nan 8.230 nan 0.000 0.404 110 H N 4.635 123.770 119.070 0.108 0.000 2.511 110 H HA 0.766 5.320 4.556 -0.003 0.000 0.328 110 H C -1.490 173.887 175.328 0.082 0.000 1.044 110 H CA -0.254 55.849 56.048 0.091 0.000 1.212 110 H CB 1.090 30.922 29.762 0.117 0.000 1.428 110 H HN 0.630 nan 8.280 nan 0.000 0.483 111 L N 5.626 126.674 121.223 -0.291 0.000 2.346 111 L HA 0.631 4.969 4.340 -0.003 0.000 0.274 111 L C -0.478 176.383 176.870 -0.015 0.000 1.007 111 L CA -1.260 53.509 54.840 -0.119 0.000 0.818 111 L CB 1.865 43.819 42.059 -0.174 0.000 1.284 111 L HN 0.481 nan 8.230 nan 0.000 0.424 112 V N -0.055 120.006 119.914 0.246 0.000 3.074 112 V HA 0.731 4.849 4.120 -0.003 0.000 0.314 112 V C -2.792 173.502 176.094 0.333 0.000 1.117 112 V CA -2.720 59.791 62.300 0.351 0.000 1.014 112 V CB 1.886 33.825 31.823 0.193 0.000 1.057 112 V HN 0.470 nan 8.190 nan 0.000 0.438 113 P HA 0.370 nan 4.420 nan 0.000 0.271 113 P C 0.353 177.608 177.300 -0.075 0.000 1.218 113 P CA -0.027 62.970 63.100 -0.172 0.000 0.780 113 P CB 1.169 32.723 31.700 -0.243 0.000 0.901 114 V N 0.504 120.347 119.914 -0.119 0.000 3.048 114 V HA 0.191 4.310 4.120 -0.003 0.000 0.241 114 V C 0.762 176.798 176.094 -0.096 0.000 1.129 114 V CA 0.835 63.093 62.300 -0.070 0.000 1.128 114 V CB -0.391 31.408 31.823 -0.040 0.000 0.849 114 V HN 0.722 nan 8.190 nan 0.000 0.475 115 N N 0.331 118.939 118.700 -0.153 0.000 2.961 115 N HA 0.290 5.029 4.740 -0.003 0.000 0.245 115 N C -1.855 173.538 175.510 -0.194 0.000 1.404 115 N CA -0.390 52.577 53.050 -0.139 0.000 0.880 115 N CB 2.682 41.113 38.487 -0.093 0.000 1.461 115 N HN 0.188 nan 8.380 nan 0.000 0.510 116 I N -1.004 119.473 120.570 -0.154 0.000 2.603 116 I HA 0.647 4.816 4.170 -0.003 0.000 0.300 116 I C -0.048 176.004 176.117 -0.109 0.000 1.017 116 I CA -0.430 60.774 61.300 -0.159 0.000 1.098 116 I CB 1.938 39.855 38.000 -0.139 0.000 1.279 116 I HN 0.483 nan 8.210 nan 0.000 0.437 117 T N 2.998 117.491 114.554 -0.103 0.000 2.876 117 T HA 0.701 5.050 4.350 -0.003 0.000 0.289 117 T C -0.985 173.682 174.700 -0.055 0.000 1.014 117 T CA -0.435 61.623 62.100 -0.070 0.000 0.986 117 T CB 1.107 69.935 68.868 -0.066 0.000 1.021 117 T HN 0.868 nan 8.240 nan 0.000 0.458 118 S N 3.731 119.406 115.700 -0.040 0.000 2.776 118 S HA 0.411 4.879 4.470 -0.003 0.000 0.284 118 S C -0.674 173.911 174.600 -0.025 0.000 1.160 118 S CA -0.785 57.397 58.200 -0.030 0.000 1.051 118 S CB 0.495 63.679 63.200 -0.026 0.000 1.037 118 S HN 0.769 nan 8.310 nan 0.000 0.485 119 K N 2.611 122.997 120.400 -0.022 0.000 2.436 119 K HA 0.210 4.528 4.320 -0.003 0.000 0.275 119 K C 1.543 178.133 176.600 -0.016 0.000 0.999 119 K CA 0.378 56.654 56.287 -0.018 0.000 0.980 119 K CB 0.569 33.059 32.500 -0.017 0.000 0.919 119 K HN 0.709 nan 8.250 nan 0.000 0.484 120 A N 3.352 126.163 122.820 -0.015 0.000 1.873 120 A HA -0.181 4.138 4.320 -0.003 0.000 0.218 120 A C 0.750 178.327 177.584 -0.012 0.000 1.193 120 A CA 1.693 53.722 52.037 -0.013 0.000 0.629 120 A CB -0.129 18.864 19.000 -0.012 0.000 0.826 120 A HN 0.722 nan 8.150 nan 0.000 0.447 121 D N -0.151 120.242 120.400 -0.011 0.000 2.894 121 D HA 0.269 4.908 4.640 -0.003 0.000 0.248 121 D C 0.095 176.389 176.300 -0.010 0.000 1.291 121 D CA 0.622 54.616 54.000 -0.010 0.000 0.840 121 D CB 0.043 40.838 40.800 -0.009 0.000 1.044 121 D HN 0.440 nan 8.370 nan 0.000 0.484 122 S N -1.092 114.601 115.700 -0.011 0.000 2.667 122 S HA 0.453 4.921 4.470 -0.003 0.000 0.292 122 S C -0.331 174.263 174.600 -0.010 0.000 1.126 122 S CA -0.832 57.362 58.200 -0.011 0.000 0.881 122 S CB 2.630 65.822 63.200 -0.013 0.000 1.132 122 S HN -0.178 nan 8.310 nan 0.000 0.492 123 D N 0.916 121.310 120.400 -0.009 0.000 2.892 123 D HA 0.427 5.065 4.640 -0.003 0.000 0.291 123 D C -0.725 175.569 176.300 -0.009 0.000 1.341 123 D CA 0.168 54.164 54.000 -0.007 0.000 0.844 123 D CB 0.841 41.639 40.800 -0.003 0.000 1.093 123 D HN 0.370 nan 8.370 nan 0.000 0.480 124 V N -0.293 119.614 119.914 -0.011 0.000 2.971 124 V HA 0.518 4.637 4.120 -0.003 0.000 0.309 124 V C 0.087 176.172 176.094 -0.014 0.000 1.130 124 V CA -0.674 61.619 62.300 -0.012 0.000 0.964 124 V CB 2.563 34.377 31.823 -0.014 0.000 1.029 124 V HN -0.087 nan 8.190 nan 0.000 0.427 125 T N 2.778 117.326 114.554 -0.010 0.000 2.861 125 T HA 0.631 4.979 4.350 -0.003 0.000 0.287 125 T C -0.747 173.936 174.700 -0.027 0.000 1.003 125 T CA -0.525 61.564 62.100 -0.018 0.000 0.977 125 T CB 1.914 70.779 68.868 -0.005 0.000 0.996 125 T HN 0.774 nan 8.240 nan 0.000 0.448 126 E N 0.961 121.127 120.200 -0.057 0.000 2.359 126 E HA 0.697 5.045 4.350 -0.003 0.000 0.266 126 E C -1.174 175.319 176.600 -0.179 0.000 0.920 126 E CA -0.971 55.382 56.400 -0.079 0.000 0.788 126 E CB 2.286 31.955 29.700 -0.052 0.000 1.279 126 E HN 0.238 nan 8.360 nan 0.000 0.438 127 V N 2.028 121.759 119.914 -0.304 0.000 2.459 127 V HA 0.296 4.415 4.120 -0.003 0.000 0.295 127 V C -0.233 175.417 176.094 -0.739 0.000 1.029 127 V CA -0.626 61.288 62.300 -0.643 0.000 0.874 127 V CB 1.546 32.669 31.823 -1.167 0.000 0.985 127 V HN 0.681 nan 8.190 nan 0.000 0.438 128 M N 5.148 124.429 119.600 -0.531 0.000 2.146 128 M HA 0.347 4.825 4.480 -0.003 0.000 0.352 128 M C -1.267 174.801 176.300 -0.387 0.000 1.343 128 M CA -0.007 55.089 55.300 -0.341 0.000 1.115 128 M CB 0.412 32.907 32.600 -0.174 0.000 1.657 128 M HN 0.659 nan 8.290 nan 0.000 0.471 129 W N 4.115 125.401 121.300 -0.023 0.000 2.512 129 W HA 0.465 5.126 4.660 0.001 0.000 0.335 129 W C -0.504 176.009 176.519 -0.011 0.000 1.088 129 W CA -0.416 56.917 57.345 -0.020 0.000 1.236 129 W CB 1.012 30.459 29.460 -0.021 0.000 1.307 129 W HN 0.476 nan 8.180 nan 0.000 0.567 130 Q N 2.498 122.457 119.800 0.266 0.000 2.375 130 Q HA 0.573 4.911 4.340 -0.003 0.000 0.271 130 Q C -2.757 173.331 176.000 0.147 0.000 1.074 130 Q CA -2.466 53.433 55.803 0.159 0.000 0.808 130 Q CB 2.667 31.468 28.738 0.105 0.000 1.327 130 Q HN 0.093 nan 8.270 nan 0.000 0.441 131 P HA 0.023 nan 4.420 nan 0.000 0.285 131 P C 0.267 177.625 177.300 0.098 0.000 1.259 131 P CA -0.447 62.708 63.100 0.091 0.000 0.794 131 P CB 1.635 33.380 31.700 0.076 0.000 0.940 132 V N 0.914 120.897 119.914 0.115 0.000 3.604 132 V HA 0.383 4.502 4.120 -0.003 0.000 0.277 132 V C 0.151 176.327 176.094 0.136 0.000 1.399 132 V CA 0.116 62.492 62.300 0.128 0.000 1.034 132 V CB 0.130 32.046 31.823 0.154 0.000 0.824 132 V HN 0.331 nan 8.190 nan 0.000 0.439 133 L N 1.160 122.475 121.223 0.154 0.000 2.493 133 L HA 0.751 5.090 4.340 -0.003 0.000 0.265 133 L C -0.983 175.964 176.870 0.128 0.000 0.954 133 L CA -0.611 54.310 54.840 0.135 0.000 0.844 133 L CB 2.044 44.193 42.059 0.150 0.000 1.302 133 L HN 0.306 nan 8.230 nan 0.000 0.405 134 R N 4.188 124.747 120.500 0.098 0.000 2.564 134 R HA 0.630 4.969 4.340 -0.003 0.000 0.284 134 R C -1.611 174.737 176.300 0.081 0.000 1.031 134 R CA -0.746 55.409 56.100 0.092 0.000 0.904 134 R CB 1.836 32.182 30.300 0.077 0.000 1.199 134 R HN 0.857 nan 8.270 nan 0.000 0.443 135 R N 2.769 123.322 120.500 0.087 0.000 2.575 135 R HA 0.513 4.852 4.340 -0.003 0.000 0.293 135 R C -0.472 175.876 176.300 0.080 0.000 0.983 135 R CA 0.472 56.617 56.100 0.076 0.000 0.887 135 R CB 1.751 32.097 30.300 0.077 0.000 1.184 135 R HN 0.887 nan 8.270 nan 0.000 0.445 136 G N 2.826 111.665 108.800 0.065 0.000 2.750 136 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.228 136 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.228 136 G C -1.007 173.939 174.900 0.076 0.000 1.367 136 G CA -0.400 44.739 45.100 0.064 0.000 0.871 136 G HN 0.624 nan 8.290 nan 0.000 0.560 137 R N -0.425 120.126 120.500 0.085 0.000 3.084 137 R HA 0.831 5.170 4.340 -0.003 0.000 0.234 137 R C 1.176 177.562 176.300 0.144 0.000 1.433 137 R CA 0.020 56.188 56.100 0.113 0.000 1.053 137 R CB 0.391 30.753 30.300 0.102 0.000 1.449 137 R HN 2.526 nan 8.270 nan 0.000 0.505 138 G N -0.637 108.290 108.800 0.212 0.000 2.284 138 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.201 138 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.201 138 G C -0.400 174.521 174.900 0.034 0.000 0.998 138 G CA -0.196 45.035 45.100 0.218 0.000 0.651 138 G HN 0.263 nan 8.290 nan 0.000 0.489 139 L N -0.069 121.107 121.223 -0.078 0.000 2.409 139 L HA 0.865 5.203 4.340 -0.003 0.000 0.262 139 L C -0.587 176.116 176.870 -0.279 0.000 0.992 139 L CA -0.872 53.719 54.840 -0.415 0.000 0.817 139 L CB 2.541 44.251 42.059 -0.583 0.000 1.350 139 L HN 0.187 nan 8.230 nan 0.000 0.411 140 E N 1.255 121.205 120.200 -0.416 0.000 2.307 140 E HA 0.602 4.950 4.350 -0.003 0.000 0.280 140 E C -1.377 175.101 176.600 -0.202 0.000 0.900 140 E CA -0.648 55.660 56.400 -0.152 0.000 0.790 140 E CB 2.073 31.866 29.700 0.153 0.000 1.261 140 E HN 0.704 nan 8.360 nan 0.000 0.405 141 A N 4.123 126.882 122.820 -0.102 0.000 2.401 141 A HA 0.313 4.631 4.320 -0.003 0.000 0.259 141 A C -0.385 177.209 177.584 0.017 0.000 1.103 141 A CA 0.009 52.022 52.037 -0.040 0.000 0.789 141 A CB 0.490 19.517 19.000 0.046 0.000 1.035 141 A HN 0.632 nan 8.150 nan 0.000 0.491 142 Q N 2.085 121.898 119.800 0.021 0.000 2.533 142 Q HA 0.460 4.798 4.340 -0.003 0.000 0.251 142 Q C 0.736 176.766 176.000 0.050 0.000 0.966 142 Q CA 0.052 55.880 55.803 0.041 0.000 0.714 142 Q CB 1.580 30.337 28.738 0.032 0.000 1.284 142 Q HN 1.571 nan 8.270 nan 0.000 0.478 143 G N 3.086 111.921 108.800 0.059 0.000 2.602 143 G HA2 -0.362 3.597 3.960 -0.003 0.000 0.310 143 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.310 143 G C 0.232 175.176 174.900 0.073 0.000 1.183 143 G CA 0.601 45.727 45.100 0.043 0.000 0.979 143 G HN 0.655 nan 8.290 nan 0.000 0.545 144 D N 1.160 121.588 120.400 0.047 0.000 2.340 144 D HA 0.292 4.931 4.640 -0.003 0.000 0.220 144 D C 1.143 177.544 176.300 0.169 0.000 1.039 144 D CA 1.224 55.262 54.000 0.064 0.000 0.866 144 D CB 0.048 40.846 40.800 -0.005 0.000 0.913 144 D HN 0.733 nan 8.370 nan 0.000 0.523 145 I N -3.063 117.583 120.570 0.126 0.000 3.206 145 I HA 0.546 4.715 4.170 -0.003 0.000 0.313 145 I C -0.698 175.419 176.117 -0.001 0.000 1.103 145 I CA -1.422 59.915 61.300 0.062 0.000 0.985 145 I CB 1.870 39.864 38.000 -0.011 0.000 1.240 145 I HN -0.376 nan 8.210 nan 0.000 0.464 146 V N 2.666 122.512 119.914 -0.113 0.000 2.487 146 V HA 0.607 4.725 4.120 -0.003 0.000 0.298 146 V C -0.231 175.631 176.094 -0.386 0.000 1.028 146 V CA -0.677 61.464 62.300 -0.266 0.000 0.860 146 V CB 1.491 33.105 31.823 -0.349 0.000 0.991 146 V HN 0.630 nan 8.190 nan 0.000 0.427 147 R N 2.813 122.991 120.500 -0.537 0.000 2.349 147 R HA 0.559 4.897 4.340 -0.003 0.000 0.299 147 R C -0.835 174.855 176.300 -1.016 0.000 1.027 147 R CA -0.551 55.072 56.100 -0.794 0.000 0.958 147 R CB 1.780 31.386 30.300 -1.157 0.000 1.047 147 R HN 0.474 nan 8.270 nan 0.000 0.468 148 V N 3.697 123.138 119.914 -0.789 0.000 2.364 148 V HA 0.180 4.298 4.120 -0.003 0.000 0.272 148 V C 0.507 176.348 176.094 -0.422 0.000 1.036 148 V CA -0.400 61.536 62.300 -0.607 0.000 0.880 148 V CB 1.059 32.660 31.823 -0.371 0.000 0.991 148 V HN 0.827 nan 8.190 nan 0.000 0.460 149 W N 0.902 122.156 121.300 -0.077 0.000 2.630 149 W HA 0.202 4.859 4.660 -0.006 0.000 0.271 149 W C 0.122 176.645 176.519 0.007 0.000 1.244 149 W CA -0.461 56.867 57.345 -0.028 0.000 1.353 149 W CB 0.565 30.009 29.460 -0.027 0.000 1.080 149 W HN 0.423 nan 8.180 nan 0.000 0.594 150 D N 0.240 120.777 120.400 0.229 0.000 2.344 150 D HA 0.175 4.813 4.640 -0.003 0.000 0.239 150 D C -0.215 176.184 176.300 0.164 0.000 1.064 150 D CA -0.153 53.958 54.000 0.184 0.000 0.829 150 D CB 1.518 42.426 40.800 0.180 0.000 1.129 150 D HN -0.341 nan 8.370 nan 0.000 0.506 151 T N 1.150 115.763 114.554 0.098 0.000 2.928 151 T HA 0.525 4.874 4.350 -0.003 0.000 0.305 151 T C 0.621 175.289 174.700 -0.052 0.000 1.035 151 T CA 0.080 62.181 62.100 0.002 0.000 1.145 151 T CB 0.747 69.625 68.868 0.017 0.000 0.963 151 T HN 0.576 nan 8.240 nan 0.000 0.545 152 G N 1.577 110.253 108.800 -0.206 0.000 2.320 152 G HA2 0.426 4.384 3.960 -0.003 0.000 0.296 152 G HA3 0.426 4.384 3.960 -0.003 0.000 0.296 152 G C -1.660 173.056 174.900 -0.306 0.000 1.306 152 G CA -1.048 43.887 45.100 -0.276 0.000 0.836 152 G HN 0.697 nan 8.290 nan 0.000 0.517 153 I N 0.723 121.164 120.570 -0.215 0.000 2.331 153 I HA 0.464 4.632 4.170 -0.003 0.000 0.292 153 I C -0.978 175.057 176.117 -0.136 0.000 0.998 153 I CA -0.529 60.747 61.300 -0.040 0.000 1.267 153 I CB 1.107 39.129 38.000 0.037 0.000 1.386 153 I HN 0.367 nan 8.210 nan 0.000 0.476 154 Y N 5.581 125.937 120.300 0.094 0.000 2.425 154 Y HA 0.406 4.963 4.550 0.011 0.000 0.344 154 Y C -0.266 175.728 175.900 0.155 0.000 0.969 154 Y CA -1.007 57.182 58.100 0.148 0.000 1.052 154 Y CB 1.861 40.451 38.460 0.216 0.000 1.215 154 Y HN 0.363 nan 8.280 nan 0.000 0.451 155 L N 4.723 126.114 121.223 0.280 0.000 2.360 155 L HA 0.430 4.769 4.340 -0.003 0.000 0.276 155 L C -1.246 175.775 176.870 0.251 0.000 1.121 155 L CA 0.112 55.084 54.840 0.220 0.000 0.845 155 L CB 0.105 42.263 42.059 0.165 0.000 1.143 155 L HN 0.681 nan 8.230 nan 0.000 0.452 156 L N 6.838 128.185 121.223 0.207 0.000 2.381 156 L HA 0.549 4.888 4.340 -0.003 0.000 0.274 156 L C -1.444 175.439 176.870 0.022 0.000 0.988 156 L CA -0.812 54.012 54.840 -0.027 0.000 0.824 156 L CB 1.386 43.528 42.059 0.139 0.000 1.263 156 L HN 0.805 nan 8.230 nan 0.000 0.410 157 Y N 1.992 122.188 120.300 -0.173 0.000 2.512 157 Y HA 0.799 5.346 4.550 -0.005 0.000 0.348 157 Y C -0.751 175.029 175.900 -0.200 0.000 0.990 157 Y CA -1.153 56.821 58.100 -0.210 0.000 1.033 157 Y CB 1.972 40.385 38.460 -0.079 0.000 1.259 157 Y HN 0.383 nan 8.280 nan 0.000 0.461 158 S N 2.335 117.926 115.700 -0.182 0.000 2.614 158 S HA 0.408 4.877 4.470 -0.003 0.000 0.275 158 S C -1.801 172.610 174.600 -0.315 0.000 1.161 158 S CA -0.550 57.540 58.200 -0.184 0.000 0.969 158 S CB 1.545 64.732 63.200 -0.022 0.000 1.059 158 S HN 0.924 nan 8.310 nan 0.000 0.482 159 Q N 3.521 123.063 119.800 -0.429 0.000 2.356 159 Q HA 0.766 5.105 4.340 -0.003 0.000 0.270 159 Q C -1.853 173.926 176.000 -0.368 0.000 1.058 159 Q CA -0.734 54.806 55.803 -0.438 0.000 0.802 159 Q CB 1.959 30.258 28.738 -0.732 0.000 1.303 159 Q HN 0.572 nan 8.270 nan 0.000 0.444 160 V N 3.869 123.620 119.914 -0.273 0.000 2.656 160 V HA 0.424 4.543 4.120 -0.003 0.000 0.307 160 V C -1.055 174.734 176.094 -0.508 0.000 1.051 160 V CA -0.899 61.142 62.300 -0.431 0.000 0.893 160 V CB 1.687 33.153 31.823 -0.595 0.000 0.999 160 V HN 0.734 nan 8.190 nan 0.000 0.426 161 L N 5.438 126.394 121.223 -0.446 0.000 2.265 161 L HA 0.667 5.005 4.340 -0.003 0.000 0.289 161 L C -1.056 175.610 176.870 -0.340 0.000 1.033 161 L CA 0.200 54.888 54.840 -0.253 0.000 0.814 161 L CB 0.429 42.443 42.059 -0.074 0.000 1.203 161 L HN 0.421 nan 8.230 nan 0.000 0.423 162 F N 4.098 124.080 119.950 0.054 0.000 2.421 162 F HA 0.395 4.921 4.527 -0.003 0.000 0.337 162 F C 0.101 175.939 175.800 0.063 0.000 1.105 162 F CA -0.352 57.669 58.000 0.034 0.000 1.049 162 F CB 1.039 40.038 39.000 -0.001 0.000 1.139 162 F HN 0.521 nan 8.300 nan 0.000 0.479 163 H N 2.655 121.753 119.070 0.047 0.000 2.541 163 H HA 0.369 4.924 4.556 -0.003 0.000 0.246 163 H C -1.734 173.509 175.328 -0.142 0.000 1.341 163 H CA -0.834 55.081 56.048 -0.221 0.000 1.469 163 H CB 0.137 29.706 29.762 -0.322 0.000 1.472 163 H HN 0.548 nan 8.280 nan 0.000 0.503 164 D N 3.374 123.703 120.400 -0.119 0.000 2.871 164 D HA 0.029 4.668 4.640 -0.003 0.000 0.209 164 D C 0.804 177.042 176.300 -0.103 0.000 1.292 164 D CA -0.334 53.585 54.000 -0.135 0.000 0.869 164 D CB 1.814 42.586 40.800 -0.048 0.000 1.663 164 D HN 0.298 nan 8.370 nan 0.000 0.557 165 V N 0.839 120.693 119.914 -0.101 0.000 3.573 165 V HA 0.186 4.304 4.120 -0.003 0.000 0.270 165 V C 0.868 176.950 176.094 -0.019 0.000 1.221 165 V CA 0.411 62.682 62.300 -0.049 0.000 1.163 165 V CB -0.670 31.131 31.823 -0.037 0.000 0.847 165 V HN 0.489 nan 8.190 nan 0.000 0.468 166 T N 3.186 117.717 114.554 -0.038 0.000 2.934 166 T HA 0.121 4.469 4.350 -0.003 0.000 0.306 166 T C 0.844 175.540 174.700 -0.007 0.000 1.042 166 T CA 0.796 62.904 62.100 0.012 0.000 1.145 166 T CB 0.426 69.267 68.868 -0.045 0.000 0.982 166 T HN 0.651 nan 8.240 nan 0.000 0.544 167 F N 2.050 121.955 119.950 -0.075 0.000 2.115 167 F HA -0.041 4.485 4.527 -0.002 0.000 0.300 167 F C 1.073 176.829 175.800 -0.074 0.000 1.092 167 F CA 0.763 58.726 58.000 -0.062 0.000 1.245 167 F CB -1.487 37.485 39.000 -0.047 0.000 0.995 167 F HN 0.532 nan 8.300 nan 0.000 0.481 168 T N -1.080 112.805 114.554 -1.114 0.000 2.893 168 T HA 0.679 5.027 4.350 -0.003 0.000 0.293 168 T C -0.585 173.718 174.700 -0.663 0.000 1.027 168 T CA -1.004 60.616 62.100 -0.799 0.000 0.988 168 T CB 2.459 70.806 68.868 -0.868 0.000 1.043 168 T HN 0.139 nan 8.240 nan 0.000 0.461 169 M N 1.108 120.362 119.600 -0.577 0.000 2.658 169 M HA 0.902 5.380 4.480 -0.003 0.000 0.295 169 M C 0.340 176.238 176.300 -0.669 0.000 1.248 169 M CA -0.296 54.524 55.300 -0.800 0.000 0.843 169 M CB 1.920 33.699 32.600 -1.368 0.000 1.749 169 M HN 1.335 nan 8.290 nan 0.000 0.464 170 G N 1.091 109.527 108.800 -0.607 0.000 2.324 170 G HA2 0.422 4.380 3.960 -0.003 0.000 0.293 170 G HA3 0.422 4.380 3.960 -0.003 0.000 0.293 170 G C -2.267 172.717 174.900 0.139 0.000 1.297 170 G CA -0.617 44.449 45.100 -0.056 0.000 0.853 170 G HN 0.786 nan 8.290 nan 0.000 0.535 171 Q N -0.794 119.100 119.800 0.157 0.000 2.451 171 Q HA 0.757 5.095 4.340 -0.003 0.000 0.281 171 Q C -1.628 174.373 176.000 0.003 0.000 1.099 171 Q CA -1.019 54.844 55.803 0.099 0.000 0.806 171 Q CB 2.433 31.243 28.738 0.119 0.000 1.419 171 Q HN 0.861 nan 8.270 nan 0.000 0.427 172 V N 1.362 121.240 119.914 -0.059 0.000 2.483 172 V HA 0.393 4.512 4.120 -0.003 0.000 0.297 172 V C -0.496 175.453 176.094 -0.242 0.000 1.027 172 V CA -0.768 61.451 62.300 -0.135 0.000 0.855 172 V CB 1.712 33.479 31.823 -0.093 0.000 0.995 172 V HN 0.635 nan 8.190 nan 0.000 0.424 173 V N 4.061 123.693 119.914 -0.469 0.000 2.398 173 V HA 0.658 4.776 4.120 -0.003 0.000 0.286 173 V C 0.149 175.934 176.094 -0.515 0.000 1.026 173 V CA -0.005 61.931 62.300 -0.605 0.000 0.868 173 V CB 1.718 32.838 31.823 -1.172 0.000 0.982 173 V HN 0.931 nan 8.190 nan 0.000 0.443 174 S N 3.955 119.452 115.700 -0.340 0.000 2.599 174 S HA 0.696 5.164 4.470 -0.003 0.000 0.287 174 S C -0.645 173.829 174.600 -0.209 0.000 1.105 174 S CA -0.839 57.209 58.200 -0.254 0.000 0.899 174 S CB 2.313 65.414 63.200 -0.165 0.000 1.100 174 S HN 0.760 nan 8.310 nan 0.000 0.482 175 R N 1.152 121.552 120.500 -0.166 0.000 2.494 175 R HA 0.453 4.792 4.340 -0.003 0.000 0.305 175 R C -1.294 174.961 176.300 -0.076 0.000 0.959 175 R CA -0.333 55.699 56.100 -0.114 0.000 0.864 175 R CB 1.022 31.269 30.300 -0.088 0.000 1.159 175 R HN 0.679 nan 8.270 nan 0.000 0.446 176 E N 2.129 122.289 120.200 -0.066 0.000 2.155 176 E HA 0.517 4.865 4.350 -0.003 0.000 0.264 176 E C -1.092 175.486 176.600 -0.038 0.000 0.886 176 E CA -0.671 55.700 56.400 -0.049 0.000 0.752 176 E CB 2.104 31.773 29.700 -0.051 0.000 1.133 176 E HN 0.862 nan 8.360 nan 0.000 0.414 177 G N 1.972 110.756 108.800 -0.027 0.000 2.616 177 G HA2 0.163 4.122 3.960 -0.003 0.000 0.294 177 G HA3 0.163 4.122 3.960 -0.003 0.000 0.294 177 G C -1.004 173.877 174.900 -0.032 0.000 1.489 177 G CA -0.767 44.319 45.100 -0.022 0.000 0.836 177 G HN 0.367 nan 8.290 nan 0.000 0.527 178 Q N -0.758 119.023 119.800 -0.031 0.000 2.475 178 Q HA -0.207 4.132 4.340 -0.003 0.000 0.280 178 Q C 1.268 177.252 176.000 -0.026 0.000 1.234 178 Q CA 1.885 57.666 55.803 -0.036 0.000 0.873 178 Q CB -2.002 26.697 28.738 -0.065 0.000 1.256 178 Q HN 2.822 nan 8.270 nan 0.000 0.475 179 G N -1.741 107.048 108.800 -0.019 0.000 2.273 179 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.280 179 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.280 179 G C 0.190 175.079 174.900 -0.017 0.000 1.047 179 G CA 1.385 46.476 45.100 -0.016 0.000 0.869 179 G HN 1.133 nan 8.290 nan 0.000 0.502 180 R N -0.859 119.628 120.500 -0.020 0.000 2.740 180 R HA 0.946 5.284 4.340 -0.003 0.000 0.273 180 R C -0.209 176.077 176.300 -0.023 0.000 0.998 180 R CA -0.002 56.086 56.100 -0.019 0.000 0.900 180 R CB 1.110 31.399 30.300 -0.018 0.000 1.223 180 R HN 1.211 nan 8.270 nan 0.000 0.466 181 R N 1.344 121.829 120.500 -0.024 0.000 2.437 181 R HA 0.537 4.875 4.340 -0.003 0.000 0.310 181 R C -1.011 175.268 176.300 -0.034 0.000 0.955 181 R CA -0.326 55.753 56.100 -0.034 0.000 0.851 181 R CB 1.693 31.971 30.300 -0.036 0.000 1.161 181 R HN 0.847 nan 8.270 nan 0.000 0.446 182 E N 3.188 123.361 120.200 -0.046 0.000 2.246 182 E HA 0.232 4.581 4.350 -0.003 0.000 0.266 182 E C -1.266 175.280 176.600 -0.090 0.000 0.880 182 E CA -0.764 55.609 56.400 -0.045 0.000 0.762 182 E CB 1.934 31.622 29.700 -0.020 0.000 1.180 182 E HN 0.602 nan 8.360 nan 0.000 0.416 183 T N 5.398 119.902 114.554 -0.084 0.000 2.814 183 T HA 0.167 4.516 4.350 -0.003 0.000 0.297 183 T C 1.272 175.878 174.700 -0.157 0.000 0.956 183 T CA -0.141 61.881 62.100 -0.131 0.000 1.123 183 T CB 0.601 69.418 68.868 -0.084 0.000 0.902 183 T HN 0.497 nan 8.240 nan 0.000 0.528 184 L N 2.523 123.554 121.223 -0.321 0.000 2.130 184 L HA 0.316 4.654 4.340 -0.003 0.000 0.200 184 L C 0.357 177.182 176.870 -0.075 0.000 1.075 184 L CA 0.712 55.278 54.840 -0.457 0.000 0.768 184 L CB -0.061 41.363 42.059 -1.059 0.000 0.933 184 L HN 0.687 nan 8.230 nan 0.000 0.451 185 F N -2.148 117.707 119.950 -0.158 0.000 2.668 185 F HA 0.677 5.202 4.527 -0.003 0.000 0.309 185 F C -0.809 174.968 175.800 -0.038 0.000 1.117 185 F CA -1.468 56.517 58.000 -0.025 0.000 0.951 185 F CB 1.173 40.210 39.000 0.062 0.000 1.323 185 F HN -0.283 nan 8.300 nan 0.000 0.451 186 R N 0.871 121.499 120.500 0.213 0.000 2.750 186 R HA 0.735 5.074 4.340 -0.003 0.000 0.281 186 R C -1.821 174.592 176.300 0.187 0.000 0.972 186 R CA -0.941 55.230 56.100 0.119 0.000 0.912 186 R CB 2.118 32.449 30.300 0.053 0.000 1.187 186 R HN 0.970 nan 8.270 nan 0.000 0.464 187 c N 3.710 122.398 118.600 0.146 0.000 2.498 187 c HA 0.715 5.283 4.570 -0.003 0.000 0.316 187 c C -0.877 173.257 174.090 0.075 0.000 1.209 187 c CA -0.445 55.962 56.329 0.131 0.000 1.518 187 c CB 0.127 42.734 42.510 0.163 0.000 2.147 187 c HN 0.764 nan 8.230 nan 0.000 0.483 188 I N 6.130 126.726 120.570 0.043 0.000 2.533 188 I HA 0.592 4.761 4.170 -0.003 0.000 0.290 188 I C -0.614 175.488 176.117 -0.024 0.000 1.056 188 I CA -0.558 60.727 61.300 -0.025 0.000 1.057 188 I CB 1.598 39.572 38.000 -0.043 0.000 1.240 188 I HN 0.472 nan 8.210 nan 0.000 0.423 189 R N 3.342 123.795 120.500 -0.079 0.000 2.575 189 R HA 0.440 4.778 4.340 -0.003 0.000 0.293 189 R C -0.788 175.438 176.300 -0.123 0.000 0.983 189 R CA -0.786 55.281 56.100 -0.055 0.000 0.887 189 R CB 2.269 32.572 30.300 0.005 0.000 1.184 189 R HN 0.766 nan 8.270 nan 0.000 0.445 190 S N 2.924 118.578 115.700 -0.077 0.000 2.565 190 S HA 0.507 4.976 4.470 -0.003 0.000 0.276 190 S C 0.457 175.028 174.600 -0.047 0.000 1.326 190 S CA -0.640 57.514 58.200 -0.078 0.000 1.045 190 S CB 0.900 64.088 63.200 -0.019 0.000 0.918 190 S HN 0.366 nan 8.310 nan 0.000 0.505 191 M N 2.850 122.419 119.600 -0.051 0.000 2.528 191 M HA 0.519 4.997 4.480 -0.003 0.000 0.321 191 M C -2.503 173.808 176.300 0.019 0.000 1.153 191 M CA -2.523 52.767 55.300 -0.017 0.000 0.951 191 M CB 0.834 33.401 32.600 -0.053 0.000 1.705 191 M HN 0.508 nan 8.290 nan 0.000 0.451 192 P HA 0.277 nan 4.420 nan 0.000 0.274 192 P C 0.339 177.660 177.300 0.035 0.000 1.256 192 P CA -0.240 62.885 63.100 0.042 0.000 0.795 192 P CB 0.374 32.108 31.700 0.055 0.000 1.038 193 S N -2.187 113.534 115.700 0.035 0.000 2.501 193 S HA -0.006 4.463 4.470 -0.003 0.000 0.220 193 S C 0.659 175.271 174.600 0.021 0.000 0.997 193 S CA 0.161 58.376 58.200 0.026 0.000 0.919 193 S CB -0.335 62.880 63.200 0.024 0.000 0.778 193 S HN 0.513 nan 8.310 nan 0.000 0.523 194 D N 2.549 122.969 120.400 0.034 0.000 2.280 194 D HA 0.274 4.912 4.640 -0.003 0.000 0.243 194 D C -1.921 174.409 176.300 0.050 0.000 1.129 194 D CA -2.112 51.912 54.000 0.040 0.000 0.848 194 D CB 1.846 42.677 40.800 0.052 0.000 1.107 194 D HN -0.057 nan 8.370 nan 0.000 0.471 195 P HA -0.127 nan 4.420 nan 0.000 0.216 195 P C 0.368 177.771 177.300 0.171 0.000 1.153 195 P CA 1.179 64.300 63.100 0.035 0.000 0.858 195 P CB 0.325 32.026 31.700 0.002 0.000 0.789 196 D N -1.563 118.944 120.400 0.177 0.000 2.310 196 D HA -0.071 4.567 4.640 -0.003 0.000 0.212 196 D C 1.815 178.301 176.300 0.310 0.000 0.965 196 D CA 0.740 54.892 54.000 0.254 0.000 0.879 196 D CB -0.178 40.719 40.800 0.162 0.000 0.921 196 D HN 0.192 nan 8.370 nan 0.000 0.510 197 R N -0.037 120.597 120.500 0.224 0.000 2.282 197 R HA 0.322 4.661 4.340 -0.003 0.000 0.195 197 R C 0.572 177.021 176.300 0.248 0.000 0.909 197 R CA 0.067 56.301 56.100 0.224 0.000 1.039 197 R CB 0.639 31.017 30.300 0.130 0.000 1.015 197 R HN -0.049 nan 8.270 nan 0.000 0.513 198 A N 1.381 124.294 122.820 0.155 0.000 3.091 198 A HA 0.217 4.536 4.320 -0.003 0.000 0.264 198 A C -1.042 176.557 177.584 0.024 0.000 1.673 198 A CA -0.010 52.074 52.037 0.077 0.000 1.362 198 A CB -0.550 18.454 19.000 0.006 0.000 1.137 198 A HN 0.138 nan 8.150 nan 0.000 0.617 199 Y N 0.494 120.878 120.300 0.141 0.000 2.409 199 Y HA 0.566 5.114 4.550 -0.003 0.000 0.343 199 Y C 0.108 176.073 175.900 0.110 0.000 0.973 199 Y CA -0.962 57.210 58.100 0.119 0.000 1.064 199 Y CB 1.944 40.416 38.460 0.020 0.000 1.207 199 Y HN 0.485 nan 8.280 nan 0.000 0.452 200 N N 0.801 119.672 118.700 0.286 0.000 2.452 200 N HA 0.198 4.937 4.740 -0.003 0.000 0.277 200 N C -1.472 174.181 175.510 0.238 0.000 1.078 200 N CA -0.540 52.646 53.050 0.227 0.000 0.947 200 N CB 2.245 40.846 38.487 0.190 0.000 1.655 200 N HN 0.619 nan 8.380 nan 0.000 0.490 201 S N 0.054 115.855 115.700 0.168 0.000 2.585 201 S HA 0.566 5.034 4.470 -0.003 0.000 0.277 201 S C -0.077 174.621 174.600 0.163 0.000 1.241 201 S CA -0.519 57.757 58.200 0.127 0.000 1.041 201 S CB 1.419 64.674 63.200 0.092 0.000 0.987 201 S HN 0.558 nan 8.310 nan 0.000 0.512 202 c N 3.644 122.336 118.600 0.154 0.000 2.407 202 c HA 0.613 5.182 4.570 -0.003 0.000 0.328 202 c C -1.239 172.942 174.090 0.151 0.000 1.137 202 c CA -0.618 55.825 56.329 0.189 0.000 1.390 202 c CB -0.663 42.027 42.510 0.299 0.000 1.989 202 c HN 0.922 nan 8.230 nan 0.000 0.432 203 Y N 4.026 124.354 120.300 0.046 0.000 2.377 203 Y HA 0.729 5.276 4.550 -0.004 0.000 0.339 203 Y C 0.036 175.957 175.900 0.036 0.000 1.011 203 Y CA 0.208 58.325 58.100 0.029 0.000 1.093 203 Y CB 1.565 40.042 38.460 0.029 0.000 1.201 203 Y HN 0.636 nan 8.280 nan 0.000 0.455 204 S N 3.412 118.872 115.700 -0.400 0.000 2.607 204 S HA 0.951 5.420 4.470 -0.003 0.000 0.273 204 S C -1.729 172.339 174.600 -0.888 0.000 1.148 204 S CA 0.006 57.968 58.200 -0.397 0.000 0.833 204 S CB 1.283 64.400 63.200 -0.138 0.000 1.130 204 S HN 1.287 nan 8.310 nan 0.000 0.470 205 A N 0.587 122.878 122.820 -0.882 0.000 2.597 205 A HA 0.921 5.240 4.320 -0.003 0.000 0.292 205 A C -0.244 177.033 177.584 -0.513 0.000 1.057 205 A CA -0.095 51.501 52.037 -0.735 0.000 0.674 205 A CB 0.823 19.712 19.000 -0.184 0.000 1.278 205 A HN 1.712 nan 8.150 nan 0.000 0.416 206 G N -1.245 107.434 108.800 -0.202 0.000 2.548 206 G HA2 0.632 4.591 3.960 -0.003 0.000 0.301 206 G HA3 0.632 4.591 3.960 -0.003 0.000 0.301 206 G C -1.913 172.793 174.900 -0.322 0.000 1.349 206 G CA -0.130 44.833 45.100 -0.229 0.000 0.792 206 G HN 1.384 nan 8.290 nan 0.000 0.481 207 V N 0.399 119.887 119.914 -0.710 0.000 2.448 207 V HA 0.771 4.889 4.120 -0.003 0.000 0.295 207 V C -1.123 174.505 176.094 -0.776 0.000 1.025 207 V CA -0.397 61.635 62.300 -0.447 0.000 0.859 207 V CB 0.789 32.487 31.823 -0.208 0.000 0.988 207 V HN 0.529 nan 8.190 nan 0.000 0.431 208 F N 1.759 121.807 119.950 0.162 0.000 2.601 208 F HA 0.450 4.977 4.527 -0.000 0.000 0.309 208 F C -0.137 175.783 175.800 0.201 0.000 1.089 208 F CA -0.908 57.198 58.000 0.176 0.000 0.940 208 F CB 1.590 40.692 39.000 0.170 0.000 1.273 208 F HN 0.514 nan 8.300 nan 0.000 0.450 209 H N 3.189 122.426 119.070 0.278 0.000 2.800 209 H HA 0.589 5.141 4.556 -0.007 0.000 0.291 209 H C -1.146 174.269 175.328 0.145 0.000 1.076 209 H CA 0.061 56.201 56.048 0.154 0.000 1.452 209 H CB 0.426 30.223 29.762 0.058 0.000 1.461 209 H HN 0.484 nan 8.280 nan 0.000 0.488 210 L N 5.839 126.972 121.223 -0.151 0.000 2.329 210 L HA 0.354 4.692 4.340 -0.003 0.000 0.279 210 L C -0.003 176.725 176.870 -0.236 0.000 1.014 210 L CA -0.871 53.930 54.840 -0.065 0.000 0.814 210 L CB 1.571 43.590 42.059 -0.066 0.000 1.257 210 L HN 0.663 nan 8.230 nan 0.000 0.424 211 H N 1.913 120.982 119.070 -0.002 0.000 2.479 211 H HA 0.150 4.707 4.556 0.001 0.000 0.335 211 H C -0.486 174.851 175.328 0.016 0.000 1.142 211 H CA -0.633 55.437 56.048 0.037 0.000 1.234 211 H CB 2.047 31.865 29.762 0.094 0.000 1.503 211 H HN 0.565 nan 8.280 nan 0.000 0.510 212 Q N 0.715 120.615 119.800 0.166 0.000 2.308 212 Q HA -0.005 4.333 4.340 -0.003 0.000 0.313 212 Q C 0.763 176.843 176.000 0.133 0.000 1.075 212 Q CA 1.237 57.129 55.803 0.148 0.000 0.995 212 Q CB 0.040 28.878 28.738 0.166 0.000 1.107 212 Q HN 1.035 nan 8.270 nan 0.000 0.380 213 G N 3.381 112.243 108.800 0.103 0.000 2.217 213 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.246 213 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.246 213 G C -0.349 174.543 174.900 -0.013 0.000 0.990 213 G CA 0.040 45.184 45.100 0.073 0.000 0.627 213 G HN 0.712 nan 8.290 nan 0.000 0.522 214 D N 0.378 120.757 120.400 -0.035 0.000 2.400 214 D HA 0.494 5.132 4.640 -0.003 0.000 0.238 214 D C 0.776 176.984 176.300 -0.153 0.000 1.157 214 D CA 0.436 54.396 54.000 -0.067 0.000 0.889 214 D CB 0.765 41.538 40.800 -0.045 0.000 1.199 214 D HN 0.371 nan 8.370 nan 0.000 0.436 215 I N 2.418 122.911 120.570 -0.128 0.000 2.406 215 I HA 0.218 4.387 4.170 -0.003 0.000 0.290 215 I C -0.396 175.640 176.117 -0.134 0.000 0.999 215 I CA -0.816 60.393 61.300 -0.151 0.000 1.124 215 I CB 1.556 39.494 38.000 -0.103 0.000 1.289 215 I HN 0.023 nan 8.210 nan 0.000 0.441 216 I N 5.237 125.717 120.570 -0.151 0.000 2.353 216 I HA 0.351 4.520 4.170 -0.003 0.000 0.293 216 I C 0.404 176.471 176.117 -0.083 0.000 0.992 216 I CA -0.290 60.941 61.300 -0.115 0.000 1.268 216 I CB 1.361 39.327 38.000 -0.057 0.000 1.387 216 I HN 0.562 nan 8.210 nan 0.000 0.478 217 T N 3.132 117.632 114.554 -0.090 0.000 2.863 217 T HA 0.750 5.098 4.350 -0.003 0.000 0.285 217 T C -0.504 174.158 174.700 -0.064 0.000 1.009 217 T CA -0.749 61.325 62.100 -0.045 0.000 0.989 217 T CB 2.162 71.001 68.868 -0.048 0.000 1.004 217 T HN 0.183 nan 8.240 nan 0.000 0.455 218 V N 3.015 122.948 119.914 0.032 0.000 2.407 218 V HA 0.523 4.641 4.120 -0.003 0.000 0.291 218 V C -0.253 175.871 176.094 0.050 0.000 1.018 218 V CA -0.737 61.581 62.300 0.030 0.000 0.842 218 V CB 1.270 33.194 31.823 0.168 0.000 0.996 218 V HN 0.871 nan 8.190 nan 0.000 0.426 219 K N 4.733 125.131 120.400 -0.003 0.000 2.378 219 K HA 0.681 4.999 4.320 -0.003 0.000 0.252 219 K C -1.456 175.153 176.600 0.015 0.000 0.931 219 K CA -0.844 55.443 56.287 0.001 0.000 0.794 219 K CB 2.758 35.245 32.500 -0.022 0.000 1.181 219 K HN 0.421 nan 8.250 nan 0.000 0.425 220 I N 4.061 124.651 120.570 0.034 0.000 2.307 220 I HA 0.207 4.376 4.170 -0.003 0.000 0.289 220 I C -2.103 174.021 176.117 0.011 0.000 1.021 220 I CA -2.325 59.010 61.300 0.059 0.000 1.224 220 I CB 1.286 39.373 38.000 0.144 0.000 1.376 220 I HN 0.328 nan 8.210 nan 0.000 0.470 221 P HA 0.203 nan 4.420 nan 0.000 0.237 221 P C -0.663 176.622 177.300 -0.025 0.000 1.723 221 P CA -0.123 62.964 63.100 -0.022 0.000 0.882 221 P CB -0.020 31.664 31.700 -0.028 0.000 1.810 222 R N 0.453 120.941 120.500 -0.021 0.000 2.621 222 R HA 0.680 5.018 4.340 -0.003 0.000 0.284 222 R C -0.414 175.881 176.300 -0.009 0.000 0.998 222 R CA -0.755 55.334 56.100 -0.018 0.000 0.895 222 R CB 1.376 31.652 30.300 -0.039 0.000 1.195 222 R HN 0.005 nan 8.270 nan 0.000 0.450 223 A N 1.949 124.764 122.820 -0.008 0.000 2.462 223 A HA 0.195 4.514 4.320 -0.003 0.000 0.243 223 A C -0.278 177.299 177.584 -0.011 0.000 1.076 223 A CA 0.060 52.091 52.037 -0.010 0.000 0.773 223 A CB -0.380 18.614 19.000 -0.009 0.000 1.010 223 A HN 0.991 nan 8.150 nan 0.000 0.493 224 N N -0.703 117.989 118.700 -0.013 0.000 2.705 224 N HA -0.157 4.582 4.740 -0.003 0.000 0.255 224 N C 0.080 175.584 175.510 -0.010 0.000 1.008 224 N CA 0.174 53.215 53.050 -0.015 0.000 0.742 224 N CB -1.079 37.397 38.487 -0.019 0.000 0.906 224 N HN 1.089 nan 8.380 nan 0.000 0.541 225 A N 0.638 123.462 122.820 0.006 0.000 2.425 225 A HA 0.284 4.602 4.320 -0.003 0.000 0.249 225 A C 0.535 178.145 177.584 0.043 0.000 1.084 225 A CA 0.156 52.216 52.037 0.038 0.000 0.781 225 A CB 0.508 19.565 19.000 0.095 0.000 1.019 225 A HN 0.142 nan 8.150 nan 0.000 0.490 226 K N 2.506 122.942 120.400 0.059 0.000 2.257 226 K HA 0.430 4.749 4.320 -0.003 0.000 0.270 226 K C -0.820 175.838 176.600 0.097 0.000 1.098 226 K CA 0.025 56.331 56.287 0.031 0.000 0.943 226 K CB 0.124 32.596 32.500 -0.047 0.000 1.316 226 K HN 0.641 nan 8.250 nan 0.000 0.447 227 L N -1.546 119.696 121.223 0.032 0.000 2.371 227 L HA 0.620 4.958 4.340 -0.003 0.000 0.262 227 L C 0.109 176.938 176.870 -0.068 0.000 1.006 227 L CA -0.829 53.980 54.840 -0.052 0.000 0.818 227 L CB 2.010 43.956 42.059 -0.188 0.000 1.354 227 L HN 0.170 nan 8.230 nan 0.000 0.415 228 S N 0.761 116.409 115.700 -0.086 0.000 2.548 228 S HA 0.452 4.921 4.470 -0.003 0.000 0.277 228 S C 0.738 175.282 174.600 -0.093 0.000 1.315 228 S CA -0.537 57.630 58.200 -0.055 0.000 1.050 228 S CB 0.348 63.527 63.200 -0.036 0.000 0.918 228 S HN 0.721 nan 8.310 nan 0.000 0.497 229 L N 3.676 124.854 121.223 -0.076 0.000 2.591 229 L HA 0.178 4.517 4.340 -0.003 0.000 0.228 229 L C 1.368 178.198 176.870 -0.067 0.000 1.133 229 L CA -0.108 54.681 54.840 -0.086 0.000 0.880 229 L CB -0.216 41.800 42.059 -0.071 0.000 1.033 229 L HN 0.607 nan 8.230 nan 0.000 0.450 230 S N 1.428 117.073 115.700 -0.093 0.000 2.563 230 S HA 0.042 4.511 4.470 -0.003 0.000 0.294 230 S C -1.076 173.458 174.600 -0.110 0.000 1.279 230 S CA -1.091 57.002 58.200 -0.179 0.000 1.069 230 S CB 0.700 63.701 63.200 -0.332 0.000 0.828 230 S HN 0.050 nan 8.310 nan 0.000 0.497 231 P HA -0.053 nan 4.420 nan 0.000 0.226 231 P C 0.221 177.698 177.300 0.295 0.000 1.153 231 P CA 1.208 64.402 63.100 0.157 0.000 0.777 231 P CB -0.341 31.474 31.700 0.193 0.000 0.794 232 H N -3.377 115.836 119.070 0.238 0.000 2.551 232 H HA 0.461 5.015 4.556 -0.003 0.000 0.271 232 H C 1.839 177.388 175.328 0.369 0.000 0.984 232 H CA 0.381 56.595 56.048 0.276 0.000 1.164 232 H CB -0.543 29.305 29.762 0.144 0.000 1.437 232 H HN 0.042 nan 8.280 nan 0.000 0.550 233 G N 0.134 109.030 108.800 0.160 0.000 2.651 233 G HA2 0.066 4.024 3.960 -0.003 0.000 0.207 233 G HA3 0.066 4.024 3.960 -0.003 0.000 0.207 233 G C 0.269 175.187 174.900 0.030 0.000 1.131 233 G CA 0.177 45.342 45.100 0.107 0.000 0.816 233 G HN 0.319 nan 8.290 nan 0.000 0.534 234 T N 1.125 115.717 114.554 0.063 0.000 2.841 234 T HA 0.605 4.954 4.350 -0.003 0.000 0.285 234 T C -1.314 173.518 174.700 0.221 0.000 0.991 234 T CA -0.350 61.725 62.100 -0.043 0.000 0.966 234 T CB 1.450 70.274 68.868 -0.074 0.000 0.962 234 T HN 0.336 nan 8.240 nan 0.000 0.438 235 F N 1.714 121.804 119.950 0.234 0.000 2.741 235 F HA 0.874 5.399 4.527 -0.003 0.000 0.311 235 F C -2.365 173.373 175.800 -0.103 0.000 1.149 235 F CA -1.684 56.406 58.000 0.150 0.000 0.930 235 F CB 1.109 40.167 39.000 0.098 0.000 1.312 235 F HN 0.444 nan 8.300 nan 0.000 0.450 236 L N 1.376 122.458 121.223 -0.235 0.000 2.493 236 L HA 0.971 5.310 4.340 -0.003 0.000 0.265 236 L C -0.780 175.678 176.870 -0.687 0.000 0.954 236 L CA -0.180 54.264 54.840 -0.661 0.000 0.844 236 L CB 1.981 43.252 42.059 -1.314 0.000 1.302 236 L HN 1.200 nan 8.230 nan 0.000 0.405 237 G N 2.747 110.846 108.800 -1.169 0.000 2.660 237 G HA2 0.732 4.690 3.960 -0.003 0.000 0.294 237 G HA3 0.732 4.690 3.960 -0.003 0.000 0.294 237 G C -2.065 172.178 174.900 -1.096 0.000 1.369 237 G CA -0.449 43.981 45.100 -1.117 0.000 0.912 237 G HN 0.325 nan 8.290 nan 0.000 0.479 238 F N -0.158 119.674 119.950 -0.198 0.000 2.569 238 F HA 0.598 5.122 4.527 -0.006 0.000 0.312 238 F C -0.241 175.676 175.800 0.196 0.000 1.109 238 F CA -0.894 57.120 58.000 0.024 0.000 0.919 238 F CB 2.890 41.871 39.000 -0.030 0.000 1.211 238 F HN 0.308 nan 8.300 nan 0.000 0.446 239 V N 2.762 122.929 119.914 0.423 0.000 2.483 239 V HA 0.353 4.471 4.120 -0.003 0.000 0.297 239 V C -0.344 175.924 176.094 0.291 0.000 1.027 239 V CA -1.246 61.247 62.300 0.322 0.000 0.855 239 V CB 1.849 33.795 31.823 0.205 0.000 0.995 239 V HN 0.657 nan 8.190 nan 0.000 0.424 240 K N 4.895 125.408 120.400 0.189 0.000 2.312 240 K HA 0.543 4.862 4.320 -0.003 0.000 0.287 240 K C -0.746 175.886 176.600 0.054 0.000 1.062 240 K CA -0.282 55.901 56.287 -0.172 0.000 0.934 240 K CB 0.567 32.880 32.500 -0.312 0.000 1.027 240 K HN 0.577 nan 8.250 nan 0.000 0.478 241 L N 0.000 121.209 121.223 -0.024 0.000 2.949 241 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 241 L CA 0.000 54.920 54.840 0.133 0.000 0.813 241 L CB 0.000 42.094 42.059 0.059 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502