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 1zhg_1_A DATA FIRST_RESID 94 DATA SEQUENCE KILPHRYPFL LVDKVIYMQP NKTIIGLKQV STNEPFFNGH FPQKQIMPGV DATA SEQUENCE LQIEALAQLA GILCLKSDDS XXXNLFLFAG VDGVRWKKPV LPGDTLTMQA DATA SEQUENCE NLISFKSSLG IAKLSGVGYV NGKVVINISE MTFALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 94 K HA 0.000 nan 4.320 nan 0.000 0.191 94 K C 0.000 176.578 176.600 -0.036 0.000 0.988 94 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 94 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 95 I N 1.001 121.543 120.570 -0.046 0.000 2.969 95 I HA 0.837 5.003 4.170 -0.007 0.000 0.307 95 I C -0.548 175.532 176.117 -0.062 0.000 1.149 95 I CA -0.867 60.386 61.300 -0.079 0.000 1.008 95 I CB 2.182 40.103 38.000 -0.131 0.000 1.232 95 I HN 0.826 nan 8.210 nan 0.000 0.435 96 L N 2.069 123.249 121.223 -0.072 0.000 2.441 96 L HA 0.559 4.895 4.340 -0.007 0.000 0.240 96 L C -2.309 174.571 176.870 0.018 0.000 1.145 96 L CA -1.748 53.083 54.840 -0.015 0.000 1.025 96 L CB 0.737 42.801 42.059 0.008 0.000 1.585 96 L HN 0.255 nan 8.230 nan 0.000 0.410 97 P HA -0.015 nan 4.420 nan 0.000 0.242 97 P C -1.377 176.071 177.300 0.248 0.000 1.116 97 P CA 0.613 63.814 63.100 0.169 0.000 0.954 97 P CB -0.678 31.108 31.700 0.143 0.000 0.908 98 H N 4.008 123.111 119.070 0.055 0.000 2.991 98 H HA 0.258 4.810 4.556 -0.007 0.000 0.304 98 H C 0.978 176.341 175.328 0.060 0.000 1.040 98 H CA -1.143 54.948 56.048 0.071 0.000 1.410 98 H CB 0.936 30.734 29.762 0.060 0.000 1.529 98 H HN 0.122 nan 8.280 nan 0.000 0.509 99 R N 2.192 122.713 120.500 0.035 0.000 2.092 99 R HA -0.106 4.230 4.340 -0.007 0.000 0.231 99 R C -0.168 176.089 176.300 -0.071 0.000 1.119 99 R CA 0.412 56.492 56.100 -0.033 0.000 0.970 99 R CB -1.249 29.092 30.300 0.069 0.000 0.864 99 R HN 0.478 nan 8.270 nan 0.000 0.440 100 Y N 4.814 125.069 120.300 -0.076 0.000 2.442 100 Y HA 0.129 4.675 4.550 -0.007 0.000 0.330 100 Y C -1.341 174.425 175.900 -0.223 0.000 1.129 100 Y CA -2.665 55.397 58.100 -0.065 0.000 1.365 100 Y CB 0.963 39.454 38.460 0.052 0.000 1.233 100 Y HN -0.062 nan 8.280 nan 0.000 0.529 101 P HA -0.188 nan 4.420 nan 0.000 0.218 101 P C -0.568 176.220 177.300 -0.854 0.000 1.148 101 P CA 1.438 63.934 63.100 -1.007 0.000 0.822 101 P CB 0.024 30.966 31.700 -1.262 0.000 0.784 102 F N -0.207 119.618 119.950 -0.207 0.000 2.436 102 F HA 0.349 4.872 4.527 -0.007 0.000 0.340 102 F C 0.695 176.683 175.800 0.314 0.000 1.113 102 F CA -1.584 56.487 58.000 0.118 0.000 1.022 102 F CB 0.634 39.708 39.000 0.123 0.000 1.128 102 F HN -0.290 nan 8.300 nan 0.000 0.466 103 L N 4.851 126.306 121.223 0.387 0.000 2.433 103 L HA 0.218 4.554 4.340 -0.007 0.000 0.275 103 L C -0.025 177.003 176.870 0.263 0.000 1.128 103 L CA 0.367 55.365 54.840 0.263 0.000 0.875 103 L CB 0.039 42.162 42.059 0.105 0.000 1.171 103 L HN 0.653 nan 8.230 nan 0.000 0.463 104 L N 6.245 127.616 121.223 0.246 0.000 2.851 104 L HA 0.284 4.620 4.340 -0.007 0.000 0.237 104 L C -0.509 176.439 176.870 0.129 0.000 1.257 104 L CA -0.226 54.737 54.840 0.205 0.000 1.061 104 L CB -0.035 42.131 42.059 0.179 0.000 1.372 104 L HN 0.336 nan 8.230 nan 0.000 0.493 105 V N -0.663 119.316 119.914 0.108 0.000 2.482 105 V HA 0.204 4.320 4.120 -0.007 0.000 0.295 105 V C 0.083 176.217 176.094 0.066 0.000 1.026 105 V CA -0.491 61.853 62.300 0.074 0.000 0.856 105 V CB 1.997 33.850 31.823 0.051 0.000 1.001 105 V HN 0.110 nan 8.190 nan 0.000 0.424 106 D N 2.723 123.162 120.400 0.064 0.000 2.162 106 D HA 0.061 4.697 4.640 -0.007 0.000 0.205 106 D C 0.726 177.050 176.300 0.040 0.000 0.964 106 D CA 1.051 55.084 54.000 0.053 0.000 0.847 106 D CB 0.675 41.508 40.800 0.055 0.000 0.988 106 D HN 0.521 nan 8.370 nan 0.000 0.480 107 K N 0.015 120.439 120.400 0.040 0.000 2.542 107 K HA 0.378 4.694 4.320 -0.007 0.000 0.259 107 K C -1.810 174.809 176.600 0.033 0.000 0.932 107 K CA -0.532 55.774 56.287 0.032 0.000 0.820 107 K CB 2.504 35.023 32.500 0.032 0.000 1.345 107 K HN -0.331 nan 8.250 nan 0.000 0.432 108 V N 6.384 126.312 119.914 0.024 0.000 2.333 108 V HA 0.240 4.356 4.120 -0.007 0.000 0.274 108 V C 0.880 176.997 176.094 0.037 0.000 1.028 108 V CA -0.495 61.820 62.300 0.024 0.000 0.851 108 V CB 0.888 32.711 31.823 -0.001 0.000 1.000 108 V HN 0.781 nan 8.190 nan 0.000 0.456 109 I N 2.055 122.664 120.570 0.064 0.000 3.883 109 I HA 0.449 4.615 4.170 -0.007 0.000 0.326 109 I C -0.020 176.202 176.117 0.175 0.000 1.283 109 I CA 0.178 61.531 61.300 0.088 0.000 1.161 109 I CB 0.180 38.222 38.000 0.070 0.000 1.012 109 I HN 0.520 nan 8.210 nan 0.000 0.421 110 Y N 1.502 121.794 120.300 -0.013 0.000 2.522 110 Y HA 0.596 5.142 4.550 -0.007 0.000 0.326 110 Y C -1.895 173.991 175.900 -0.023 0.000 1.198 110 Y CA -1.467 56.622 58.100 -0.018 0.000 1.112 110 Y CB 1.353 39.802 38.460 -0.018 0.000 1.342 110 Y HN 0.073 nan 8.280 nan 0.000 0.460 111 M N 5.753 124.912 119.600 -0.735 0.000 2.294 111 M HA 0.339 4.815 4.480 -0.007 0.000 0.280 111 M C -2.255 173.690 176.300 -0.592 0.000 1.085 111 M CA -0.248 54.737 55.300 -0.524 0.000 0.969 111 M CB 2.279 34.726 32.600 -0.254 0.000 1.770 111 M HN 0.908 nan 8.290 nan 0.000 0.485 112 Q N 5.397 124.930 119.800 -0.444 0.000 2.363 112 Q HA 0.463 4.799 4.340 -0.007 0.000 0.265 112 Q C -2.423 173.458 176.000 -0.200 0.000 1.032 112 Q CA -1.732 53.892 55.803 -0.299 0.000 0.746 112 Q CB 2.088 30.697 28.738 -0.214 0.000 1.237 112 Q HN 0.336 nan 8.270 nan 0.000 0.475 113 P HA -0.111 nan 4.420 nan 0.000 0.261 113 P C -0.698 176.496 177.300 -0.177 0.000 1.173 113 P CA 0.877 63.881 63.100 -0.161 0.000 0.760 113 P CB 0.307 31.931 31.700 -0.126 0.000 0.783 114 N N 0.178 118.736 118.700 -0.236 0.000 2.828 114 N HA -0.236 4.500 4.740 -0.007 0.000 0.248 114 N C 0.449 175.830 175.510 -0.215 0.000 1.044 114 N CA 1.515 54.387 53.050 -0.297 0.000 0.851 114 N CB -0.880 37.446 38.487 -0.268 0.000 1.136 114 N HN 0.507 nan 8.380 nan 0.000 0.572 115 K N -2.265 118.036 120.400 -0.165 0.000 2.644 115 K HA 0.311 4.627 4.320 -0.007 0.000 0.231 115 K C 0.267 176.820 176.600 -0.078 0.000 1.493 115 K CA 0.547 56.770 56.287 -0.106 0.000 0.836 115 K CB 0.734 33.191 32.500 -0.072 0.000 1.853 115 K HN 0.047 nan 8.250 nan 0.000 0.390 116 T N 0.079 114.590 114.554 -0.070 0.000 2.816 116 T HA 0.655 5.001 4.350 -0.007 0.000 0.299 116 T C -1.968 172.698 174.700 -0.057 0.000 1.230 116 T CA -0.635 61.448 62.100 -0.028 0.000 1.007 116 T CB 1.482 70.384 68.868 0.057 0.000 1.289 116 T HN 0.238 nan 8.240 nan 0.000 0.508 117 I N 2.753 123.318 120.570 -0.008 0.000 2.692 117 I HA 0.579 4.745 4.170 -0.007 0.000 0.293 117 I C -1.882 174.276 176.117 0.069 0.000 1.200 117 I CA -1.098 60.194 61.300 -0.013 0.000 1.036 117 I CB 1.510 39.473 38.000 -0.062 0.000 1.258 117 I HN 0.514 nan 8.210 nan 0.000 0.421 118 I N 6.467 127.106 120.570 0.115 0.000 2.436 118 I HA 0.705 4.871 4.170 -0.007 0.000 0.289 118 I C 0.332 176.503 176.117 0.090 0.000 1.010 118 I CA -0.305 61.072 61.300 0.128 0.000 1.098 118 I CB 0.776 38.877 38.000 0.169 0.000 1.266 118 I HN 0.709 nan 8.210 nan 0.000 0.434 119 G N 5.733 114.579 108.800 0.076 0.000 2.766 119 G HA2 0.845 4.801 3.960 -0.007 0.000 0.288 119 G HA3 0.845 4.801 3.960 -0.007 0.000 0.288 119 G C -1.448 173.494 174.900 0.070 0.000 1.408 119 G CA -0.546 44.591 45.100 0.061 0.000 0.852 119 G HN 0.518 nan 8.290 nan 0.000 0.487 120 L N -2.552 118.709 121.223 0.063 0.000 2.568 120 L HA 0.939 5.275 4.340 -0.007 0.000 0.257 120 L C -0.826 176.086 176.870 0.070 0.000 1.024 120 L CA -1.265 53.617 54.840 0.071 0.000 0.854 120 L CB 2.269 44.366 42.059 0.064 0.000 1.460 120 L HN 0.668 nan 8.230 nan 0.000 0.409 121 K N 0.932 121.380 120.400 0.080 0.000 2.535 121 K HA 0.530 4.846 4.320 -0.007 0.000 0.250 121 K C -1.295 175.359 176.600 0.089 0.000 0.948 121 K CA -0.539 55.800 56.287 0.086 0.000 0.796 121 K CB 1.978 34.539 32.500 0.101 0.000 1.216 121 K HN 0.733 nan 8.250 nan 0.000 0.432 122 Q N 2.570 122.418 119.800 0.080 0.000 2.361 122 Q HA 0.199 4.535 4.340 -0.007 0.000 0.250 122 Q C -0.957 175.100 176.000 0.094 0.000 1.023 122 Q CA -0.257 55.592 55.803 0.077 0.000 0.915 122 Q CB 1.314 30.087 28.738 0.058 0.000 1.238 122 Q HN 0.389 nan 8.270 nan 0.000 0.451 123 V N 3.413 123.401 119.914 0.123 0.000 2.421 123 V HA 0.115 4.231 4.120 -0.007 0.000 0.271 123 V C 0.171 176.362 176.094 0.161 0.000 1.031 123 V CA 0.038 62.442 62.300 0.172 0.000 1.032 123 V CB 0.355 32.322 31.823 0.240 0.000 1.009 123 V HN 0.685 nan 8.190 nan 0.000 0.477 124 S N 3.128 118.905 115.700 0.129 0.000 2.654 124 S HA 0.280 4.746 4.470 -0.007 0.000 0.283 124 S C 1.402 176.094 174.600 0.152 0.000 1.180 124 S CA -0.107 58.149 58.200 0.092 0.000 1.021 124 S CB 1.589 64.807 63.200 0.030 0.000 1.018 124 S HN 0.922 nan 8.310 nan 0.000 0.532 125 T N -1.053 113.525 114.554 0.040 0.000 3.085 125 T HA 0.007 4.353 4.350 -0.007 0.000 0.263 125 T C 1.085 175.791 174.700 0.010 0.000 1.127 125 T CA 0.554 62.623 62.100 -0.052 0.000 1.103 125 T CB -0.215 68.594 68.868 -0.098 0.000 0.921 125 T HN 0.427 nan 8.240 nan 0.000 0.510 126 N N 1.140 119.846 118.700 0.010 0.000 2.398 126 N HA 0.077 4.813 4.740 -0.007 0.000 0.188 126 N C 0.059 175.501 175.510 -0.114 0.000 1.122 126 N CA 0.016 53.045 53.050 -0.035 0.000 0.866 126 N CB -0.190 38.277 38.487 -0.034 0.000 0.970 126 N HN 0.463 nan 8.380 nan 0.000 0.462 127 E N 0.465 120.568 120.200 -0.161 0.000 2.502 127 E HA -0.009 4.337 4.350 -0.007 0.000 0.261 127 E C -1.566 174.665 176.600 -0.616 0.000 0.974 127 E CA -1.150 54.919 56.400 -0.552 0.000 0.936 127 E CB 1.001 29.965 29.700 -1.226 0.000 0.926 127 E HN 0.159 nan 8.360 nan 0.000 0.459 128 P HA -0.168 nan 4.420 nan 0.000 0.216 128 P C 0.521 177.569 177.300 -0.420 0.000 1.150 128 P CA 1.178 63.895 63.100 -0.638 0.000 0.837 128 P CB -0.041 30.841 31.700 -1.363 0.000 0.786 129 F N -4.155 115.592 119.950 -0.339 0.000 2.802 129 F HA 0.194 4.718 4.527 -0.005 0.000 0.300 129 F C 1.570 177.254 175.800 -0.192 0.000 1.168 129 F CA 0.231 58.088 58.000 -0.238 0.000 1.433 129 F CB -1.659 37.208 39.000 -0.221 0.000 1.115 129 F HN -0.103 nan 8.300 nan 0.000 0.582 130 F N 0.876 120.648 119.950 -0.297 0.000 2.505 130 F HA 0.135 4.658 4.527 -0.006 0.000 0.289 130 F C 0.795 176.547 175.800 -0.080 0.000 1.101 130 F CA -0.515 57.409 58.000 -0.127 0.000 1.446 130 F CB 0.081 38.938 39.000 -0.238 0.000 1.123 130 F HN -0.114 nan 8.300 nan 0.000 0.564 131 N N 0.588 119.300 118.700 0.020 0.000 2.434 131 N HA 0.384 5.120 4.740 -0.007 0.000 0.272 131 N C 0.549 175.996 175.510 -0.105 0.000 1.040 131 N CA 0.664 53.666 53.050 -0.079 0.000 0.956 131 N CB 1.692 40.120 38.487 -0.098 0.000 1.108 131 N HN 0.302 nan 8.380 nan 0.000 0.481 132 G N 0.614 109.318 108.800 -0.161 0.000 3.743 132 G HA2 -0.065 3.891 3.960 -0.007 0.000 0.220 132 G HA3 -0.065 3.891 3.960 -0.007 0.000 0.220 132 G C -0.379 174.460 174.900 -0.102 0.000 0.914 132 G CA -0.254 44.765 45.100 -0.134 0.000 0.851 132 G HN 0.915 nan 8.290 nan 0.000 0.573 133 H N -2.152 116.728 119.070 -0.318 0.000 3.014 133 H HA 0.656 5.208 4.556 -0.007 0.000 0.337 133 H C -1.708 173.331 175.328 -0.482 0.000 1.320 133 H CA -1.540 54.347 56.048 -0.269 0.000 1.128 133 H CB 1.297 31.022 29.762 -0.061 0.000 1.862 133 H HN -0.053 nan 8.280 nan 0.000 0.536 134 F N 2.467 122.414 119.950 -0.006 0.000 2.371 134 F HA 0.304 4.827 4.527 -0.006 0.000 0.343 134 F C -2.031 173.647 175.800 -0.202 0.000 1.150 134 F CA -1.436 56.504 58.000 -0.100 0.000 1.220 134 F CB 0.740 39.718 39.000 -0.036 0.000 1.475 134 F HN 0.378 nan 8.300 nan 0.000 0.521 135 P HA 0.199 nan 4.420 nan 0.000 0.279 135 P C 0.181 177.411 177.300 -0.116 0.000 1.276 135 P CA -0.402 62.551 63.100 -0.246 0.000 0.801 135 P CB 1.472 32.905 31.700 -0.444 0.000 1.127 136 Q N -0.738 119.013 119.800 -0.082 0.000 2.269 136 Q HA 0.018 4.354 4.340 -0.007 0.000 0.201 136 Q C 0.255 176.214 176.000 -0.067 0.000 0.946 136 Q CA 0.956 56.726 55.803 -0.055 0.000 0.877 136 Q CB 0.348 29.064 28.738 -0.037 0.000 0.963 136 Q HN 0.223 nan 8.270 nan 0.000 0.472 137 K N 0.971 121.323 120.400 -0.080 0.000 2.507 137 K HA 0.210 4.526 4.320 -0.007 0.000 0.252 137 K C -1.289 175.253 176.600 -0.098 0.000 0.943 137 K CA -0.325 55.915 56.287 -0.079 0.000 0.808 137 K CB 1.682 34.156 32.500 -0.044 0.000 1.142 137 K HN 0.005 nan 8.250 nan 0.000 0.426 138 Q N 3.783 123.484 119.800 -0.165 0.000 2.295 138 Q HA 0.374 4.710 4.340 -0.007 0.000 0.259 138 Q C -0.130 175.827 176.000 -0.071 0.000 0.976 138 Q CA -0.013 55.646 55.803 -0.241 0.000 0.923 138 Q CB 0.954 29.273 28.738 -0.699 0.000 1.185 138 Q HN 0.517 nan 8.270 nan 0.000 0.410 139 I N 2.708 123.394 120.570 0.193 0.000 2.534 139 I HA 0.270 4.436 4.170 -0.007 0.000 0.288 139 I C -0.028 176.350 176.117 0.435 0.000 1.077 139 I CA -0.721 60.733 61.300 0.256 0.000 1.051 139 I CB 2.049 40.118 38.000 0.114 0.000 1.234 139 I HN 0.435 nan 8.210 nan 0.000 0.425 140 M N 8.055 127.915 119.600 0.433 0.000 2.269 140 M HA 0.232 4.708 4.480 -0.007 0.000 0.350 140 M C -2.310 173.952 176.300 -0.063 0.000 1.429 140 M CA -0.780 54.635 55.300 0.192 0.000 1.063 140 M CB 0.554 33.233 32.600 0.133 0.000 1.841 140 M HN 0.168 nan 8.290 nan 0.000 0.455 141 P HA 0.117 nan 4.420 nan 0.000 0.271 141 P C 0.420 177.498 177.300 -0.369 0.000 1.220 141 P CA 0.010 62.933 63.100 -0.295 0.000 0.768 141 P CB 0.782 32.304 31.700 -0.297 0.000 0.848 142 G N 2.371 110.829 108.800 -0.571 0.000 2.469 142 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.220 142 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.220 142 G C 1.481 176.394 174.900 0.022 0.000 1.136 142 G CA 0.419 45.122 45.100 -0.661 0.000 0.759 142 G HN 0.392 nan 8.290 nan 0.000 0.562 143 V N 0.718 120.552 119.914 -0.133 0.000 2.392 143 V HA -0.115 4.001 4.120 -0.007 0.000 0.249 143 V C 2.806 178.848 176.094 -0.087 0.000 1.059 143 V CA 1.514 63.829 62.300 0.026 0.000 1.051 143 V CB -0.208 31.571 31.823 -0.073 0.000 0.658 143 V HN 0.400 nan 8.190 nan 0.000 0.455 144 L N -0.994 120.063 121.223 -0.277 0.000 2.478 144 L HA -0.101 4.235 4.340 -0.007 0.000 0.223 144 L C 2.411 179.121 176.870 -0.266 0.000 1.140 144 L CA 0.837 55.417 54.840 -0.434 0.000 0.842 144 L CB -0.418 41.152 42.059 -0.813 0.000 0.953 144 L HN 0.386 nan 8.230 nan 0.000 0.452 145 Q N 0.015 119.751 119.800 -0.106 0.000 2.187 145 Q HA -0.085 4.251 4.340 -0.007 0.000 0.199 145 Q C 2.310 178.334 176.000 0.040 0.000 0.957 145 Q CA 1.076 56.883 55.803 0.008 0.000 0.857 145 Q CB 0.152 28.977 28.738 0.144 0.000 0.929 145 Q HN 0.526 nan 8.270 nan 0.000 0.453 146 I N 0.553 121.178 120.570 0.091 0.000 2.202 146 I HA -0.258 3.908 4.170 -0.007 0.000 0.242 146 I C 2.365 178.494 176.117 0.020 0.000 1.091 146 I CA 1.131 62.481 61.300 0.083 0.000 1.368 146 I CB -0.125 37.970 38.000 0.158 0.000 1.058 146 I HN 0.196 nan 8.210 nan 0.000 0.410 147 E N 1.555 121.737 120.200 -0.030 0.000 2.118 147 E HA -0.217 4.129 4.350 -0.007 0.000 0.195 147 E C 2.059 178.611 176.600 -0.079 0.000 0.992 147 E CA 1.732 58.079 56.400 -0.088 0.000 0.804 147 E CB -0.150 29.392 29.700 -0.263 0.000 0.741 147 E HN 0.420 nan 8.360 nan 0.000 0.458 148 A N 0.444 123.226 122.820 -0.063 0.000 1.877 148 A HA -0.125 4.191 4.320 -0.007 0.000 0.216 148 A C 2.337 179.912 177.584 -0.015 0.000 1.186 148 A CA 1.492 53.520 52.037 -0.014 0.000 0.620 148 A CB -0.805 18.194 19.000 -0.002 0.000 0.822 148 A HN 0.358 nan 8.150 nan 0.000 0.443 149 L N -0.908 120.300 121.223 -0.025 0.000 2.201 149 L HA -0.143 4.193 4.340 -0.007 0.000 0.212 149 L C 2.955 179.792 176.870 -0.056 0.000 1.105 149 L CA 0.763 55.588 54.840 -0.026 0.000 0.775 149 L CB -0.328 41.719 42.059 -0.020 0.000 0.913 149 L HN 0.467 nan 8.230 nan 0.000 0.440 150 A N -0.629 122.110 122.820 -0.136 0.000 1.929 150 A HA -0.179 4.137 4.320 -0.007 0.000 0.216 150 A C 2.190 179.710 177.584 -0.105 0.000 1.176 150 A CA 1.011 52.881 52.037 -0.278 0.000 0.628 150 A CB -0.230 18.252 19.000 -0.862 0.000 0.816 150 A HN 0.439 nan 8.150 nan 0.000 0.444 151 Q N -0.569 119.194 119.800 -0.061 0.000 2.083 151 Q HA -0.020 4.316 4.340 -0.007 0.000 0.198 151 Q C 2.088 178.065 176.000 -0.039 0.000 0.969 151 Q CA 0.949 56.749 55.803 -0.005 0.000 0.838 151 Q CB -0.257 28.512 28.738 0.052 0.000 0.900 151 Q HN 0.573 nan 8.270 nan 0.000 0.436 152 L N 0.634 121.835 121.223 -0.037 0.000 1.989 152 L HA -0.202 4.134 4.340 -0.007 0.000 0.211 152 L C 2.293 179.102 176.870 -0.101 0.000 1.071 152 L CA 1.838 56.651 54.840 -0.045 0.000 0.749 152 L CB -0.831 41.218 42.059 -0.016 0.000 0.890 152 L HN 0.234 nan 8.230 nan 0.000 0.431 153 A N -0.276 122.472 122.820 -0.120 0.000 1.908 153 A HA -0.160 4.156 4.320 -0.007 0.000 0.218 153 A C 2.318 179.634 177.584 -0.447 0.000 1.181 153 A CA 1.645 53.548 52.037 -0.223 0.000 0.627 153 A CB -1.237 17.687 19.000 -0.127 0.000 0.818 153 A HN 0.530 nan 8.150 nan 0.000 0.445 154 G N 0.048 108.594 108.800 -0.422 0.000 2.442 154 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.219 154 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.219 154 G C 1.500 176.218 174.900 -0.303 0.000 1.141 154 G CA 1.166 45.996 45.100 -0.450 0.000 0.763 154 G HN 0.512 nan 8.290 nan 0.000 0.554 155 I N 0.079 120.533 120.570 -0.194 0.000 2.252 155 I HA -0.099 4.067 4.170 -0.007 0.000 0.245 155 I C 2.654 178.666 176.117 -0.174 0.000 1.102 155 I CA 0.507 61.723 61.300 -0.139 0.000 1.385 155 I CB -0.241 37.704 38.000 -0.093 0.000 1.064 155 I HN 0.120 nan 8.210 nan 0.000 0.414 156 L N 0.290 121.388 121.223 -0.208 0.000 2.012 156 L HA -0.301 4.035 4.340 -0.007 0.000 0.210 156 L C 2.745 179.462 176.870 -0.255 0.000 1.073 156 L CA 1.861 56.575 54.840 -0.211 0.000 0.748 156 L CB -0.306 41.631 42.059 -0.205 0.000 0.891 156 L HN 0.440 nan 8.230 nan 0.000 0.431 157 C N -0.556 118.510 119.300 -0.390 0.000 2.401 157 C HA -0.220 4.236 4.460 -0.007 0.000 0.276 157 C C 2.654 177.432 174.990 -0.354 0.000 1.233 157 C CA 0.519 59.214 59.018 -0.538 0.000 1.753 157 C CB -0.907 26.121 27.740 -1.186 0.000 2.029 157 C HN 0.480 nan 8.230 nan 0.000 0.478 158 L N 1.046 122.125 121.223 -0.241 0.000 1.994 158 L HA -0.104 4.232 4.340 -0.007 0.000 0.208 158 L C 2.412 179.277 176.870 -0.008 0.000 1.071 158 L CA 1.881 56.700 54.840 -0.036 0.000 0.745 158 L CB -0.679 41.365 42.059 -0.024 0.000 0.892 158 L HN 0.238 nan 8.230 nan 0.000 0.431 159 K N -1.014 119.349 120.400 -0.062 0.000 2.504 159 K HA 0.082 4.398 4.320 -0.007 0.000 0.195 159 K C 1.773 178.337 176.600 -0.060 0.000 1.036 159 K CA 0.608 56.861 56.287 -0.057 0.000 0.984 159 K CB -0.108 32.340 32.500 -0.087 0.000 0.788 159 K HN 0.271 nan 8.250 nan 0.000 0.488 160 S N 0.506 116.168 115.700 -0.062 0.000 2.524 160 S HA -0.007 4.459 4.470 -0.007 0.000 0.215 160 S C 0.209 174.842 174.600 0.054 0.000 0.986 160 S CA -0.276 57.870 58.200 -0.090 0.000 0.911 160 S CB 0.295 63.336 63.200 -0.264 0.000 0.805 160 S HN 0.230 nan 8.310 nan 0.000 0.501 161 D N 2.376 122.869 120.400 0.155 0.000 2.280 161 D HA 0.418 5.054 4.640 -0.007 0.000 0.236 161 D C -0.691 175.690 176.300 0.135 0.000 1.082 161 D CA -0.172 53.974 54.000 0.243 0.000 0.834 161 D CB 1.129 42.143 40.800 0.356 0.000 1.100 161 D HN 0.218 nan 8.370 nan 0.000 0.486 162 D N 2.127 122.594 120.400 0.112 0.000 2.772 162 D HA 0.498 5.134 4.640 -0.007 0.000 0.273 162 D C 0.037 176.373 176.300 0.061 0.000 1.233 162 D CA -0.085 53.955 54.000 0.067 0.000 0.984 162 D CB -0.110 40.718 40.800 0.046 0.000 1.000 162 D HN 0.451 nan 8.370 nan 0.000 0.514 168 L N 3.472 124.476 121.223 -0.365 0.000 2.516 168 L HA 0.564 4.900 4.340 -0.007 0.000 0.267 168 L C -1.531 175.138 176.870 -0.336 0.000 0.957 168 L CA -0.308 54.407 54.840 -0.208 0.000 0.860 168 L CB 1.134 43.139 42.059 -0.089 0.000 1.265 168 L HN 0.435 nan 8.230 nan 0.000 0.403 169 F N 5.259 125.249 119.950 0.066 0.000 2.332 169 F HA 0.471 4.993 4.527 -0.008 0.000 0.368 169 F C 0.343 176.292 175.800 0.249 0.000 1.110 169 F CA -0.468 57.617 58.000 0.142 0.000 1.087 169 F CB 1.053 40.116 39.000 0.105 0.000 1.235 169 F HN 0.154 nan 8.300 nan 0.000 0.470 170 L N 4.101 125.525 121.223 0.335 0.000 2.289 170 L HA 0.293 4.629 4.340 -0.007 0.000 0.285 170 L C -0.140 176.913 176.870 0.305 0.000 1.049 170 L CA -0.860 54.146 54.840 0.276 0.000 0.804 170 L CB 0.836 42.974 42.059 0.132 0.000 1.195 170 L HN 0.406 nan 8.230 nan 0.000 0.428 171 F N 3.028 123.000 119.950 0.036 0.000 2.506 171 F HA 0.148 4.673 4.527 -0.003 0.000 0.369 171 F C 0.780 176.456 175.800 -0.207 0.000 1.114 171 F CA -0.629 57.200 58.000 -0.285 0.000 1.121 171 F CB 0.628 39.516 39.000 -0.187 0.000 1.104 171 F HN 0.538 nan 8.300 nan 0.000 0.564 172 A N 3.964 126.658 122.820 -0.209 0.000 2.197 172 A HA 0.619 4.935 4.320 -0.007 0.000 0.210 172 A C 0.919 178.289 177.584 -0.356 0.000 1.180 172 A CA 0.645 52.541 52.037 -0.234 0.000 0.846 172 A CB -0.313 18.631 19.000 -0.093 0.000 0.884 172 A HN 0.954 nan 8.150 nan 0.000 0.487 173 G N -1.904 106.596 108.800 -0.500 0.000 2.547 173 G HA2 0.492 4.448 3.960 -0.007 0.000 0.291 173 G HA3 0.492 4.448 3.960 -0.007 0.000 0.291 173 G C -1.923 172.763 174.900 -0.357 0.000 1.471 173 G CA 0.195 45.045 45.100 -0.416 0.000 0.798 173 G HN 0.914 nan 8.290 nan 0.000 0.504 174 V N 0.555 120.321 119.914 -0.246 0.000 2.777 174 V HA 0.698 4.814 4.120 -0.007 0.000 0.306 174 V C -1.755 174.286 176.094 -0.089 0.000 1.112 174 V CA -0.747 61.492 62.300 -0.101 0.000 0.917 174 V CB 2.186 33.986 31.823 -0.040 0.000 1.018 174 V HN 0.808 nan 8.190 nan 0.000 0.426 175 D N 3.457 123.822 120.400 -0.059 0.000 2.423 175 D HA 0.689 5.325 4.640 -0.007 0.000 0.235 175 D C 0.553 176.802 176.300 -0.085 0.000 1.011 175 D CA 0.742 54.701 54.000 -0.069 0.000 0.963 175 D CB 1.787 42.559 40.800 -0.047 0.000 1.349 175 D HN 1.220 nan 8.370 nan 0.000 0.508 176 G N 0.073 108.815 108.800 -0.096 0.000 2.369 176 G HA2 -0.141 3.815 3.960 -0.007 0.000 0.286 176 G HA3 -0.141 3.815 3.960 -0.007 0.000 0.286 176 G C -0.192 174.600 174.900 -0.180 0.000 0.938 176 G CA 0.026 45.056 45.100 -0.117 0.000 1.271 176 G HN 0.307 nan 8.290 nan 0.000 0.488 177 V N 3.087 122.840 119.914 -0.268 0.000 2.370 177 V HA 0.646 4.762 4.120 -0.007 0.000 0.279 177 V C 0.270 176.019 176.094 -0.576 0.000 1.029 177 V CA -0.730 61.294 62.300 -0.460 0.000 0.870 177 V CB 1.480 32.937 31.823 -0.610 0.000 0.984 177 V HN 0.528 nan 8.190 nan 0.000 0.451 178 R N 4.140 124.323 120.500 -0.529 0.000 2.476 178 R HA 0.357 4.693 4.340 -0.007 0.000 0.305 178 R C -1.378 174.714 176.300 -0.346 0.000 0.965 178 R CA -0.478 55.397 56.100 -0.375 0.000 0.867 178 R CB 1.873 32.068 30.300 -0.176 0.000 1.176 178 R HN 0.634 nan 8.270 nan 0.000 0.447 179 W N 4.270 125.554 121.300 -0.026 0.000 2.308 179 W HA 0.284 4.939 4.660 -0.008 0.000 0.311 179 W C 0.796 177.305 176.519 -0.018 0.000 1.088 179 W CA -0.693 56.636 57.345 -0.026 0.000 1.309 179 W CB 0.900 30.347 29.460 -0.022 0.000 1.229 179 W HN 0.383 nan 8.180 nan 0.000 0.427 180 K N 1.954 122.449 120.400 0.158 0.000 2.099 180 K HA 0.076 4.392 4.320 -0.007 0.000 0.203 180 K C 0.542 177.200 176.600 0.098 0.000 1.047 180 K CA 0.769 57.113 56.287 0.095 0.000 0.963 180 K CB 0.672 33.199 32.500 0.046 0.000 0.759 180 K HN 0.253 nan 8.250 nan 0.000 0.451 181 K N 0.821 121.284 120.400 0.105 0.000 2.508 181 K HA 0.352 4.668 4.320 -0.007 0.000 0.260 181 K C -2.835 173.815 176.600 0.084 0.000 0.949 181 K CA -2.025 54.312 56.287 0.083 0.000 0.834 181 K CB 2.233 34.775 32.500 0.070 0.000 1.365 181 K HN -0.258 nan 8.250 nan 0.000 0.437 182 P HA 0.111 nan 4.420 nan 0.000 0.271 182 P C -1.259 176.085 177.300 0.074 0.000 1.218 182 P CA -0.544 62.587 63.100 0.053 0.000 0.780 182 P CB 0.763 32.488 31.700 0.041 0.000 0.901 183 V N 4.096 124.064 119.914 0.089 0.000 2.384 183 V HA 0.353 4.469 4.120 -0.007 0.000 0.287 183 V C 0.191 176.387 176.094 0.169 0.000 1.020 183 V CA -0.414 61.959 62.300 0.121 0.000 0.850 183 V CB 0.938 32.835 31.823 0.123 0.000 0.987 183 V HN 0.355 nan 8.190 nan 0.000 0.436 184 L N 5.658 126.970 121.223 0.149 0.000 2.313 184 L HA 0.622 4.958 4.340 -0.007 0.000 0.268 184 L C -2.540 174.428 176.870 0.163 0.000 1.010 184 L CA -2.340 52.586 54.840 0.144 0.000 0.814 184 L CB 1.969 44.065 42.059 0.062 0.000 1.304 184 L HN 0.348 nan 8.230 nan 0.000 0.441 185 P HA 0.111 nan 4.420 nan 0.000 0.268 185 P C 0.631 177.966 177.300 0.058 0.000 1.204 185 P CA 0.725 63.882 63.100 0.094 0.000 0.768 185 P CB 0.762 32.387 31.700 -0.126 0.000 0.842 186 G N 1.498 110.343 108.800 0.076 0.000 2.213 186 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.236 186 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.236 186 G C -0.003 174.936 174.900 0.064 0.000 0.991 186 G CA -0.316 44.816 45.100 0.053 0.000 0.629 186 G HN 0.494 nan 8.290 nan 0.000 0.517 187 D N 0.854 121.307 120.400 0.087 0.000 2.313 187 D HA 0.568 5.204 4.640 -0.007 0.000 0.247 187 D C 0.102 176.457 176.300 0.092 0.000 1.094 187 D CA 0.479 54.531 54.000 0.087 0.000 0.925 187 D CB 1.227 42.089 40.800 0.104 0.000 1.188 187 D HN 0.003 nan 8.370 nan 0.000 0.430 188 T N 2.029 116.632 114.554 0.082 0.000 2.801 188 T HA 0.268 4.614 4.350 -0.007 0.000 0.306 188 T C -0.189 174.569 174.700 0.096 0.000 1.020 188 T CA -0.550 61.598 62.100 0.081 0.000 0.948 188 T CB 0.289 69.195 68.868 0.063 0.000 0.962 188 T HN 0.066 nan 8.240 nan 0.000 0.465 189 L N 5.185 126.471 121.223 0.105 0.000 2.283 189 L HA 0.380 4.716 4.340 -0.007 0.000 0.287 189 L C 0.230 177.173 176.870 0.122 0.000 1.073 189 L CA 0.357 55.267 54.840 0.116 0.000 0.822 189 L CB 0.303 42.426 42.059 0.108 0.000 1.186 189 L HN 0.485 nan 8.230 nan 0.000 0.436 190 T N 6.993 121.645 114.554 0.163 0.000 2.799 190 T HA 0.614 4.960 4.350 -0.007 0.000 0.286 190 T C -0.089 174.770 174.700 0.265 0.000 0.973 190 T CA -0.228 61.979 62.100 0.179 0.000 1.035 190 T CB 0.721 69.674 68.868 0.141 0.000 0.932 190 T HN 0.536 nan 8.240 nan 0.000 0.469 191 M N 2.767 122.482 119.600 0.192 0.000 2.518 191 M HA 0.503 4.979 4.480 -0.007 0.000 0.300 191 M C -0.658 175.743 176.300 0.168 0.000 1.175 191 M CA -0.865 54.537 55.300 0.170 0.000 0.890 191 M CB 2.705 35.356 32.600 0.085 0.000 1.710 191 M HN 0.484 nan 8.290 nan 0.000 0.453 192 Q N 1.386 121.284 119.800 0.164 0.000 2.331 192 Q HA 0.837 5.173 4.340 -0.007 0.000 0.272 192 Q C -2.143 173.900 176.000 0.071 0.000 1.062 192 Q CA -0.609 55.275 55.803 0.136 0.000 0.806 192 Q CB 2.532 31.393 28.738 0.204 0.000 1.312 192 Q HN 0.871 nan 8.270 nan 0.000 0.431 193 A N 3.706 126.551 122.820 0.042 0.000 2.371 193 A HA 0.691 5.007 4.320 -0.007 0.000 0.311 193 A C -1.383 176.204 177.584 0.004 0.000 1.068 193 A CA -0.762 51.283 52.037 0.012 0.000 0.744 193 A CB 1.200 20.189 19.000 -0.018 0.000 1.239 193 A HN 0.914 nan 8.150 nan 0.000 0.435 194 N N 0.929 119.632 118.700 0.005 0.000 2.354 194 N HA 0.445 5.181 4.740 -0.007 0.000 0.287 194 N C -0.927 174.574 175.510 -0.015 0.000 1.016 194 N CA -0.724 52.323 53.050 -0.004 0.000 0.871 194 N CB 2.237 40.731 38.487 0.012 0.000 1.299 194 N HN 0.607 nan 8.380 nan 0.000 0.482 195 L N 3.186 124.379 121.223 -0.051 0.000 2.462 195 L HA 0.201 4.537 4.340 -0.007 0.000 0.272 195 L C 0.195 177.054 176.870 -0.019 0.000 1.166 195 L CA 0.718 55.524 54.840 -0.058 0.000 0.880 195 L CB 0.097 42.059 42.059 -0.161 0.000 1.142 195 L HN 0.712 nan 8.230 nan 0.000 0.473 196 I N 1.733 122.322 120.570 0.032 0.000 2.899 196 I HA 0.133 4.299 4.170 -0.007 0.000 0.257 196 I C 0.502 176.656 176.117 0.063 0.000 1.115 196 I CA 0.327 61.653 61.300 0.044 0.000 1.451 196 I CB 0.195 38.232 38.000 0.061 0.000 1.251 196 I HN 0.627 nan 8.210 nan 0.000 0.456 197 S N -0.686 115.088 115.700 0.124 0.000 2.607 197 S HA 0.492 4.958 4.470 -0.007 0.000 0.273 197 S C -1.205 173.612 174.600 0.362 0.000 1.148 197 S CA -0.317 57.986 58.200 0.172 0.000 0.833 197 S CB 2.501 65.784 63.200 0.137 0.000 1.130 197 S HN 0.032 nan 8.310 nan 0.000 0.470 198 F N 2.135 122.115 119.950 0.049 0.000 2.708 198 F HA 0.372 4.895 4.527 -0.006 0.000 0.344 198 F C -0.312 175.531 175.800 0.071 0.000 1.447 198 F CA -0.863 57.179 58.000 0.070 0.000 1.140 198 F CB 0.677 39.709 39.000 0.053 0.000 1.657 198 F HN 0.234 nan 8.300 nan 0.000 0.598 199 K N 1.090 121.577 120.400 0.145 0.000 2.245 199 K HA 0.069 4.385 4.320 -0.007 0.000 0.281 199 K C 1.418 178.038 176.600 0.033 0.000 1.079 199 K CA 0.142 56.479 56.287 0.083 0.000 1.000 199 K CB 0.967 33.506 32.500 0.065 0.000 1.038 199 K HN 0.397 nan 8.250 nan 0.000 0.430 200 S N 2.369 118.093 115.700 0.040 0.000 2.359 200 S HA -0.192 4.273 4.470 -0.007 0.000 0.224 200 S C 1.953 176.551 174.600 -0.002 0.000 1.035 200 S CA 2.168 60.374 58.200 0.010 0.000 1.018 200 S CB 0.084 63.304 63.200 0.033 0.000 0.876 200 S HN 0.716 nan 8.310 nan 0.000 0.448 201 S N 1.500 117.206 115.700 0.010 0.000 2.356 201 S HA 0.015 4.481 4.470 -0.007 0.000 0.223 201 S C 1.848 176.446 174.600 -0.002 0.000 1.032 201 S CA 1.313 59.515 58.200 0.004 0.000 1.005 201 S CB -0.868 62.337 63.200 0.010 0.000 0.867 201 S HN 0.559 nan 8.310 nan 0.000 0.449 202 L N 1.359 122.585 121.223 0.004 0.000 2.552 202 L HA 0.226 4.562 4.340 -0.007 0.000 0.227 202 L C 1.868 178.733 176.870 -0.008 0.000 1.146 202 L CA 0.358 55.199 54.840 0.002 0.000 0.858 202 L CB -1.104 40.963 42.059 0.014 0.000 0.969 202 L HN 0.645 nan 8.230 nan 0.000 0.451 203 G N 1.285 110.073 108.800 -0.020 0.000 2.283 203 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.280 203 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.280 203 G C 0.081 174.961 174.900 -0.034 0.000 1.029 203 G CA 0.298 45.369 45.100 -0.049 0.000 0.840 203 G HN 0.349 nan 8.290 nan 0.000 0.505 204 I N -0.062 120.509 120.570 0.002 0.000 2.646 204 I HA 0.700 4.866 4.170 -0.007 0.000 0.299 204 I C 0.339 176.505 176.117 0.081 0.000 1.036 204 I CA -0.894 60.442 61.300 0.061 0.000 1.074 204 I CB 2.184 40.225 38.000 0.069 0.000 1.258 204 I HN 0.252 nan 8.210 nan 0.000 0.430 205 A N 5.563 128.493 122.820 0.184 0.000 2.350 205 A HA 0.765 5.081 4.320 -0.007 0.000 0.324 205 A C -0.960 176.818 177.584 0.322 0.000 1.118 205 A CA -0.632 51.543 52.037 0.230 0.000 0.783 205 A CB 1.190 20.279 19.000 0.149 0.000 1.236 205 A HN 0.689 nan 8.150 nan 0.000 0.457 206 K N 1.298 121.869 120.400 0.285 0.000 2.443 206 K HA 0.679 4.995 4.320 -0.007 0.000 0.252 206 K C -1.781 174.938 176.600 0.199 0.000 0.933 206 K CA -0.412 56.021 56.287 0.243 0.000 0.792 206 K CB 2.017 34.612 32.500 0.160 0.000 1.185 206 K HN 0.534 nan 8.250 nan 0.000 0.425 207 L N 0.785 122.133 121.223 0.208 0.000 2.393 207 L HA 0.451 4.787 4.340 -0.007 0.000 0.260 207 L C -0.119 176.814 176.870 0.106 0.000 1.002 207 L CA -0.656 54.261 54.840 0.129 0.000 0.818 207 L CB 2.057 44.175 42.059 0.098 0.000 1.369 207 L HN 0.698 nan 8.230 nan 0.000 0.412 208 S N -0.615 115.119 115.700 0.057 0.000 2.722 208 S HA 0.991 5.457 4.470 -0.007 0.000 0.292 208 S C -0.208 174.405 174.600 0.021 0.000 1.135 208 S CA -0.288 57.932 58.200 0.033 0.000 1.003 208 S CB 1.891 65.101 63.200 0.017 0.000 1.067 208 S HN 0.977 nan 8.310 nan 0.000 0.546 209 G N -0.671 108.126 108.800 -0.006 0.000 2.720 209 G HA2 0.595 4.551 3.960 -0.007 0.000 0.295 209 G HA3 0.595 4.551 3.960 -0.007 0.000 0.295 209 G C -1.770 173.086 174.900 -0.074 0.000 1.437 209 G CA -0.692 44.396 45.100 -0.021 0.000 0.886 209 G HN 1.001 nan 8.290 nan 0.000 0.509 210 V N -0.359 119.493 119.914 -0.103 0.000 2.888 210 V HA 0.915 5.031 4.120 -0.007 0.000 0.309 210 V C 0.328 176.205 176.094 -0.362 0.000 1.114 210 V CA -0.362 61.772 62.300 -0.277 0.000 0.940 210 V CB 2.110 33.720 31.823 -0.355 0.000 1.021 210 V HN 1.307 nan 8.190 nan 0.000 0.426 211 G N 1.812 110.328 108.800 -0.473 0.000 2.566 211 G HA2 0.775 4.731 3.960 -0.007 0.000 0.311 211 G HA3 0.775 4.731 3.960 -0.007 0.000 0.311 211 G C -1.900 172.768 174.900 -0.386 0.000 1.322 211 G CA -0.409 44.519 45.100 -0.287 0.000 0.969 211 G HN 0.475 nan 8.290 nan 0.000 0.490 212 Y N -0.146 120.176 120.300 0.037 0.000 2.605 212 Y HA 0.729 5.276 4.550 -0.006 0.000 0.343 212 Y C -0.311 175.613 175.900 0.041 0.000 1.036 212 Y CA -1.506 56.615 58.100 0.036 0.000 1.065 212 Y CB 2.383 40.858 38.460 0.025 0.000 1.288 212 Y HN 0.376 nan 8.280 nan 0.000 0.481 213 V N 2.049 122.095 119.914 0.221 0.000 2.532 213 V HA 0.296 4.412 4.120 -0.007 0.000 0.294 213 V C -0.759 175.400 176.094 0.107 0.000 1.036 213 V CA -1.381 61.001 62.300 0.137 0.000 0.876 213 V CB 1.322 33.211 31.823 0.110 0.000 1.012 213 V HN 0.912 nan 8.190 nan 0.000 0.432 214 N N 3.832 122.577 118.700 0.075 0.000 2.754 214 N HA -0.200 4.536 4.740 -0.007 0.000 0.248 214 N C 1.185 176.717 175.510 0.037 0.000 1.093 214 N CA 1.574 54.651 53.050 0.044 0.000 0.699 214 N CB -1.086 37.427 38.487 0.044 0.000 1.016 214 N HN 1.624 nan 8.380 nan 0.000 0.552 215 G N -1.059 107.756 108.800 0.025 0.000 2.184 215 G HA2 -0.368 3.588 3.960 -0.007 0.000 0.264 215 G HA3 -0.368 3.588 3.960 -0.007 0.000 0.264 215 G C -0.010 174.947 174.900 0.094 0.000 0.975 215 G CA 0.979 46.071 45.100 -0.014 0.000 0.642 215 G HN 0.514 nan 8.290 nan 0.000 0.536 216 K N 0.851 121.341 120.400 0.150 0.000 2.263 216 K HA 0.544 4.860 4.320 -0.007 0.000 0.272 216 K C 0.505 177.231 176.600 0.211 0.000 1.033 216 K CA -0.828 55.557 56.287 0.163 0.000 0.884 216 K CB 2.545 35.104 32.500 0.099 0.000 1.107 216 K HN 0.047 nan 8.250 nan 0.000 0.460 217 V N 3.727 123.761 119.914 0.199 0.000 2.644 217 V HA -0.095 4.021 4.120 -0.007 0.000 0.305 217 V C 1.298 177.396 176.094 0.005 0.000 1.053 217 V CA 0.430 62.738 62.300 0.013 0.000 1.186 217 V CB 0.601 32.391 31.823 -0.055 0.000 0.895 217 V HN 0.756 nan 8.190 nan 0.000 0.490 218 V N 2.889 122.785 119.914 -0.029 0.000 3.612 218 V HA 0.554 4.670 4.120 -0.007 0.000 0.268 218 V C 0.356 176.472 176.094 0.037 0.000 1.365 218 V CA 0.308 62.628 62.300 0.034 0.000 1.044 218 V CB 0.277 32.142 31.823 0.070 0.000 0.820 218 V HN 0.636 nan 8.190 nan 0.000 0.444 219 I N 0.516 121.051 120.570 -0.059 0.000 2.787 219 I HA 0.547 4.713 4.170 -0.007 0.000 0.294 219 I C -2.123 173.884 176.117 -0.183 0.000 1.365 219 I CA -0.397 60.850 61.300 -0.088 0.000 1.029 219 I CB 2.306 40.294 38.000 -0.020 0.000 1.313 219 I HN 0.109 nan 8.210 nan 0.000 0.431 220 N N 7.428 126.005 118.700 -0.205 0.000 2.238 220 N HA 0.648 5.384 4.740 -0.007 0.000 0.302 220 N C -1.477 173.912 175.510 -0.202 0.000 1.072 220 N CA -0.349 52.589 53.050 -0.187 0.000 0.792 220 N CB 2.860 41.259 38.487 -0.147 0.000 1.425 220 N HN 0.450 nan 8.380 nan 0.000 0.478 221 I N 1.599 122.082 120.570 -0.145 0.000 2.531 221 I HA 0.103 4.269 4.170 -0.007 0.000 0.283 221 I C 1.036 177.112 176.117 -0.068 0.000 1.083 221 I CA -0.232 60.995 61.300 -0.121 0.000 1.071 221 I CB 1.683 39.630 38.000 -0.087 0.000 1.210 221 I HN 0.382 nan 8.210 nan 0.000 0.450 222 S N 3.464 119.123 115.700 -0.068 0.000 2.370 222 S HA -0.145 4.321 4.470 -0.007 0.000 0.226 222 S C 0.605 175.201 174.600 -0.007 0.000 1.033 222 S CA 1.306 59.484 58.200 -0.037 0.000 1.011 222 S CB -0.030 63.145 63.200 -0.041 0.000 0.852 222 S HN 0.759 nan 8.310 nan 0.000 0.457 223 E N -0.617 119.583 120.200 -0.000 0.000 2.321 223 E HA 0.445 4.791 4.350 -0.007 0.000 0.281 223 E C -1.721 174.919 176.600 0.066 0.000 0.910 223 E CA -0.261 56.162 56.400 0.038 0.000 0.770 223 E CB 1.074 30.790 29.700 0.027 0.000 1.225 223 E HN 0.086 nan 8.360 nan 0.000 0.417 224 M N 2.740 122.421 119.600 0.136 0.000 2.253 224 M HA 0.367 4.843 4.480 -0.007 0.000 0.314 224 M C -0.960 175.454 176.300 0.190 0.000 1.019 224 M CA -0.600 54.821 55.300 0.201 0.000 0.932 224 M CB 2.271 35.044 32.600 0.288 0.000 1.606 224 M HN 0.407 nan 8.290 nan 0.000 0.430 225 T N 3.289 117.867 114.554 0.041 0.000 2.829 225 T HA 0.669 5.015 4.350 -0.007 0.000 0.282 225 T C -0.968 173.655 174.700 -0.129 0.000 0.990 225 T CA -0.221 61.906 62.100 0.044 0.000 1.028 225 T CB 0.566 69.434 68.868 -0.001 0.000 0.951 225 T HN 0.264 nan 8.240 nan 0.000 0.460 226 F N 1.498 121.573 119.950 0.208 0.000 2.507 226 F HA 0.682 5.207 4.527 -0.004 0.000 0.325 226 F C 0.355 176.279 175.800 0.205 0.000 1.116 226 F CA -1.046 57.108 58.000 0.258 0.000 0.930 226 F CB 1.507 40.679 39.000 0.286 0.000 1.146 226 F HN 0.652 nan 8.300 nan 0.000 0.447 227 A N 2.736 125.722 122.820 0.277 0.000 2.311 227 A HA 0.788 5.104 4.320 -0.007 0.000 0.334 227 A C -1.389 176.211 177.584 0.027 0.000 1.139 227 A CA -0.703 51.405 52.037 0.118 0.000 0.830 227 A CB 1.124 20.151 19.000 0.045 0.000 1.234 227 A HN 0.678 nan 8.150 nan 0.000 0.483 228 L N 1.474 122.629 121.223 -0.114 0.000 2.305 228 L HA 0.550 4.886 4.340 -0.007 0.000 0.281 228 L C 0.560 177.329 176.870 -0.169 0.000 1.085 228 L CA 1.467 56.138 54.840 -0.281 0.000 0.813 228 L CB 0.179 42.050 42.059 -0.313 0.000 1.157 228 L HN 1.087 nan 8.230 nan 0.000 0.436 229 S N 0.000 115.593 115.700 -0.178 0.000 2.498 229 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 229 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 229 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517