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 3df1_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.324 176.300 0.039 0.000 0.893 2 R CA 0.000 56.123 56.100 0.039 0.000 0.921 2 R CB 0.000 30.309 30.300 0.014 0.000 0.687 3 S N 1.225 116.943 115.700 0.030 0.000 2.439 3 S HA 0.529 4.999 4.470 0.000 0.000 0.282 3 S C -0.126 174.493 174.600 0.032 0.000 1.170 3 S CA -0.438 57.777 58.200 0.025 0.000 1.054 3 S CB 0.956 64.164 63.200 0.014 0.000 0.956 3 S HN 0.308 nan 8.310 nan 0.000 0.490 4 L N 3.248 124.493 121.223 0.037 0.000 3.443 4 L HA 0.223 4.563 4.340 0.000 0.000 0.339 4 L C 0.318 177.211 176.870 0.037 0.000 1.326 4 L CA -0.049 54.817 54.840 0.044 0.000 0.920 4 L CB -0.319 41.789 42.059 0.080 0.000 1.364 4 L HN 0.718 nan 8.230 nan 0.000 0.612 5 K N 0.057 120.472 120.400 0.024 0.000 4.289 5 K HA -0.290 4.031 4.320 0.000 0.000 0.230 5 K C 0.364 176.979 176.600 0.025 0.000 0.717 5 K CA 2.164 58.463 56.287 0.020 0.000 0.703 5 K CB -0.813 31.697 32.500 0.017 0.000 0.779 5 K HN 0.078 nan 8.250 nan 0.000 0.801 6 K N -0.261 120.156 120.400 0.029 0.000 2.554 6 K HA 0.216 4.536 4.320 0.000 0.000 0.211 6 K C 0.173 176.798 176.600 0.042 0.000 1.226 6 K CA 0.731 57.036 56.287 0.029 0.000 1.025 6 K CB 1.828 34.341 32.500 0.022 0.000 1.021 6 K HN 0.472 nan 8.250 nan 0.000 0.600 7 G N 3.632 112.467 108.800 0.059 0.000 2.741 7 G HA2 0.401 4.361 3.960 0.000 0.000 0.336 7 G HA3 0.401 4.361 3.960 0.000 0.000 0.336 7 G C -2.724 172.258 174.900 0.137 0.000 1.022 7 G CA -1.065 44.089 45.100 0.089 0.000 1.193 7 G HN -0.182 nan 8.290 nan 0.000 0.455 8 P HA 0.082 nan 4.420 nan 0.000 0.261 8 P C -0.666 176.809 177.300 0.291 0.000 1.203 8 P CA 0.120 63.321 63.100 0.168 0.000 0.767 8 P CB 0.318 32.057 31.700 0.064 0.000 0.785 9 F N 5.636 125.677 119.950 0.151 0.000 2.507 9 F HA 0.714 5.241 4.527 0.000 0.000 0.327 9 F C -0.214 175.673 175.800 0.145 0.000 1.068 9 F CA -0.701 57.376 58.000 0.128 0.000 0.965 9 F CB 0.969 40.011 39.000 0.071 0.000 1.192 9 F HN 0.211 nan 8.300 nan 0.000 0.476 10 I N 0.071 119.918 120.570 -1.205 0.000 3.334 10 I HA 0.452 4.622 4.170 0.000 0.000 0.316 10 I C -1.615 173.757 176.117 -1.242 0.000 1.251 10 I CA -1.236 59.523 61.300 -0.902 0.000 0.929 10 I CB 1.638 39.270 38.000 -0.612 0.000 1.317 10 I HN 0.276 nan 8.210 nan 0.000 0.479 11 D N 1.183 121.193 120.400 -0.652 0.000 2.225 11 D HA 0.317 4.957 4.640 0.000 0.000 0.249 11 D C 0.730 176.673 176.300 -0.594 0.000 1.052 11 D CA -0.380 53.278 54.000 -0.569 0.000 0.909 11 D CB 2.273 42.787 40.800 -0.477 0.000 1.186 11 D HN 0.627 nan 8.370 nan 0.000 0.431 12 L N 3.808 124.702 121.223 -0.548 0.000 1.965 12 L HA -0.334 4.006 4.340 0.000 0.000 0.226 12 L C 2.211 178.927 176.870 -0.257 0.000 1.083 12 L CA 1.975 56.619 54.840 -0.327 0.000 0.790 12 L CB -0.536 41.438 42.059 -0.143 0.000 0.898 12 L HN 0.504 nan 8.230 nan 0.000 0.439 13 H N 0.368 119.417 119.070 -0.034 0.000 2.275 13 H HA -0.305 4.251 4.556 0.000 0.000 0.287 13 H C 2.238 177.535 175.328 -0.051 0.000 1.097 13 H CA 2.423 58.463 56.048 -0.012 0.000 1.169 13 H CB -1.892 27.900 29.762 0.049 0.000 1.349 13 H HN 0.585 nan 8.280 nan 0.000 0.501 14 L N -0.049 121.164 121.223 -0.016 0.000 2.051 14 L HA -0.150 4.190 4.340 0.000 0.000 0.214 14 L C 2.627 179.396 176.870 -0.167 0.000 1.076 14 L CA 1.652 56.434 54.840 -0.097 0.000 0.758 14 L CB -1.487 40.470 42.059 -0.170 0.000 0.890 14 L HN 0.089 nan 8.230 nan 0.000 0.433 15 L N -0.375 120.709 121.223 -0.231 0.000 2.263 15 L HA -0.157 4.183 4.340 0.000 0.000 0.216 15 L C 2.219 179.016 176.870 -0.122 0.000 1.111 15 L CA 1.272 55.978 54.840 -0.223 0.000 0.773 15 L CB -0.526 41.399 42.059 -0.224 0.000 0.906 15 L HN 0.459 nan 8.230 nan 0.000 0.439 16 K N -1.747 118.609 120.400 -0.074 0.000 2.391 16 K HA 0.153 4.473 4.320 0.000 0.000 0.197 16 K C 1.593 178.181 176.600 -0.020 0.000 1.087 16 K CA 0.138 56.404 56.287 -0.034 0.000 1.012 16 K CB 0.348 32.844 32.500 -0.007 0.000 0.925 16 K HN 0.073 nan 8.250 nan 0.000 0.547 17 K N 1.078 121.466 120.400 -0.019 0.000 2.172 17 K HA 0.110 4.430 4.320 0.000 0.000 0.203 17 K C 2.044 178.628 176.600 -0.026 0.000 1.040 17 K CA 0.412 56.693 56.287 -0.009 0.000 0.974 17 K CB -0.579 31.931 32.500 0.016 0.000 0.857 17 K HN -0.083 nan 8.250 nan 0.000 0.464 18 V N 2.122 122.008 119.914 -0.048 0.000 2.490 18 V HA -0.227 3.893 4.120 0.000 0.000 0.250 18 V C 1.355 177.428 176.094 -0.034 0.000 1.061 18 V CA 1.960 64.232 62.300 -0.046 0.000 1.064 18 V CB -0.106 31.671 31.823 -0.077 0.000 0.670 18 V HN 0.278 nan 8.190 nan 0.000 0.461 19 E N -0.692 119.481 120.200 -0.045 0.000 2.299 19 E HA -0.059 4.291 4.350 0.000 0.000 0.193 19 E C 2.173 178.764 176.600 -0.015 0.000 0.998 19 E CA 0.325 56.710 56.400 -0.026 0.000 0.851 19 E CB -0.132 29.547 29.700 -0.035 0.000 0.795 19 E HN 0.315 nan 8.360 nan 0.000 0.492 20 K N 0.580 120.970 120.400 -0.017 0.000 2.076 20 K HA 0.098 4.418 4.320 0.000 0.000 0.204 20 K C 1.916 178.512 176.600 -0.007 0.000 1.051 20 K CA 1.048 57.329 56.287 -0.010 0.000 0.949 20 K CB -0.177 32.318 32.500 -0.009 0.000 0.726 20 K HN 0.117 nan 8.250 nan 0.000 0.443 21 A N 1.153 123.968 122.820 -0.009 0.000 2.084 21 A HA -0.123 4.197 4.320 0.000 0.000 0.221 21 A C 2.297 179.879 177.584 -0.002 0.000 1.161 21 A CA 1.618 53.650 52.037 -0.008 0.000 0.653 21 A CB -0.639 18.353 19.000 -0.012 0.000 0.802 21 A HN 0.129 nan 8.150 nan 0.000 0.457 22 V N 0.805 120.719 119.914 0.000 0.000 2.282 22 V HA -0.357 3.764 4.120 0.000 0.000 0.249 22 V C 2.590 178.687 176.094 0.005 0.000 1.057 22 V CA 2.653 64.956 62.300 0.006 0.000 1.032 22 V CB -0.984 30.844 31.823 0.008 0.000 0.645 22 V HN 0.948 nan 8.190 nan 0.000 0.447 23 E N 1.458 121.660 120.200 0.002 0.000 2.086 23 E HA -0.143 4.207 4.350 0.000 0.000 0.190 23 E C 2.112 178.712 176.600 0.001 0.000 0.975 23 E CA 1.327 57.728 56.400 0.002 0.000 0.813 23 E CB -0.788 28.912 29.700 0.001 0.000 0.768 23 E HN 0.611 nan 8.360 nan 0.000 0.457 24 S N 0.256 115.956 115.700 -0.001 0.000 2.419 24 S HA 0.089 4.559 4.470 0.000 0.000 0.233 24 S C 1.307 175.906 174.600 -0.001 0.000 1.016 24 S CA 0.345 58.543 58.200 -0.003 0.000 0.974 24 S CB -1.019 62.178 63.200 -0.006 0.000 0.786 24 S HN 0.841 nan 8.310 nan 0.000 0.492 25 G N 1.136 109.937 108.800 0.001 0.000 2.707 25 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 25 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 25 G C -1.266 173.636 174.900 0.003 0.000 1.315 25 G CA -0.450 44.652 45.100 0.004 0.000 0.832 25 G HN 0.418 nan 8.290 nan 0.000 0.573 26 D N 1.512 121.918 120.400 0.010 0.000 2.488 26 D HA 0.362 5.002 4.640 0.000 0.000 0.238 26 D C 0.963 177.259 176.300 -0.006 0.000 1.138 26 D CA 1.326 55.331 54.000 0.009 0.000 0.873 26 D CB 0.902 41.722 40.800 0.034 0.000 1.183 26 D HN 0.831 nan 8.370 nan 0.000 0.458 27 K N 0.154 120.539 120.400 -0.025 0.000 1.898 27 K HA 0.171 4.491 4.320 0.000 0.000 0.251 27 K C -0.464 176.101 176.600 -0.058 0.000 0.625 27 K CA -0.984 55.283 56.287 -0.033 0.000 0.463 27 K CB 0.503 32.987 32.500 -0.026 0.000 1.666 27 K HN 0.186 nan 8.250 nan 0.000 0.513 28 K N 2.118 122.485 120.400 -0.056 0.000 2.336 28 K HA 0.211 4.531 4.320 0.000 0.000 0.262 28 K C -2.185 174.363 176.600 -0.087 0.000 0.992 28 K CA -0.998 55.246 56.287 -0.071 0.000 0.927 28 K CB -0.064 32.400 32.500 -0.060 0.000 0.956 28 K HN 0.315 nan 8.250 nan 0.000 0.495 29 P HA 0.045 nan 4.420 nan 0.000 0.274 29 P C -0.425 176.820 177.300 -0.092 0.000 1.264 29 P CA -0.213 62.819 63.100 -0.114 0.000 0.795 29 P CB 0.385 32.011 31.700 -0.124 0.000 1.064 30 L N 0.098 121.271 121.223 -0.082 0.000 2.335 30 L HA 0.406 4.746 4.340 0.000 0.000 0.268 30 L C 0.883 177.709 176.870 -0.074 0.000 1.037 30 L CA -0.875 53.929 54.840 -0.060 0.000 0.895 30 L CB 0.521 42.562 42.059 -0.031 0.000 1.266 30 L HN 0.263 nan 8.230 nan 0.000 0.439 31 R N 3.110 123.524 120.500 -0.142 0.000 2.435 31 R HA 0.262 4.602 4.340 0.000 0.000 0.325 31 R C -0.474 175.693 176.300 -0.222 0.000 1.149 31 R CA 0.376 56.283 56.100 -0.320 0.000 0.995 31 R CB -0.186 29.874 30.300 -0.400 0.000 1.008 31 R HN 0.697 nan 8.270 nan 0.000 0.470 32 T N 0.019 114.511 114.554 -0.103 0.000 2.821 32 T HA 0.301 4.651 4.350 0.000 0.000 0.306 32 T C 0.027 174.688 174.700 -0.066 0.000 1.313 32 T CA -0.896 61.222 62.100 0.030 0.000 1.012 32 T CB 0.777 69.766 68.868 0.203 0.000 1.298 32 T HN 0.581 nan 8.240 nan 0.000 0.502 33 W N 1.150 122.519 121.300 0.114 0.000 3.239 33 W HA 0.172 4.832 4.660 0.000 0.000 0.368 33 W C 1.305 177.891 176.519 0.111 0.000 1.154 33 W CA -0.298 57.061 57.345 0.024 0.000 1.860 33 W CB 0.139 29.541 29.460 -0.097 0.000 1.094 33 W HN 0.840 nan 8.180 nan 0.000 0.643 34 S N 0.920 116.857 115.700 0.395 0.000 3.048 34 S HA -0.082 4.388 4.470 0.000 0.000 0.254 34 S C 1.523 176.220 174.600 0.163 0.000 1.084 34 S CA -0.036 58.330 58.200 0.276 0.000 1.195 34 S CB -0.595 62.741 63.200 0.226 0.000 0.870 34 S HN 0.428 nan 8.310 nan 0.000 0.483 35 R N 1.966 122.564 120.500 0.164 0.000 2.092 35 R HA 0.059 4.399 4.340 0.000 0.000 0.231 35 R C 2.034 178.421 176.300 0.145 0.000 1.119 35 R CA 0.824 57.005 56.100 0.135 0.000 0.970 35 R CB -0.533 29.838 30.300 0.118 0.000 0.864 35 R HN 0.359 nan 8.270 nan 0.000 0.440 36 R N 1.511 122.103 120.500 0.153 0.000 2.293 36 R HA 0.052 4.392 4.340 0.000 0.000 0.219 36 R C 0.376 176.782 176.300 0.177 0.000 1.091 36 R CA 0.787 56.981 56.100 0.157 0.000 1.004 36 R CB -0.270 30.127 30.300 0.162 0.000 0.865 36 R HN 0.233 nan 8.270 nan 0.000 0.469 37 S N 0.256 116.044 115.700 0.146 0.000 2.633 37 S HA 0.147 4.617 4.470 0.000 0.000 0.257 37 S C 0.475 175.168 174.600 0.156 0.000 1.265 37 S CA -0.335 57.930 58.200 0.108 0.000 0.980 37 S CB 1.031 64.219 63.200 -0.020 0.000 1.017 37 S HN 0.096 nan 8.310 nan 0.000 0.577 38 T N 0.787 115.447 114.554 0.177 0.000 2.918 38 T HA 0.566 4.916 4.350 0.000 0.000 0.286 38 T C 0.174 175.059 174.700 0.308 0.000 1.026 38 T CA -0.631 61.619 62.100 0.250 0.000 1.031 38 T CB 0.637 69.671 68.868 0.277 0.000 1.046 38 T HN 0.385 nan 8.240 nan 0.000 0.479 39 I N 1.375 122.103 120.570 0.264 0.000 2.720 39 I HA 0.365 4.535 4.170 0.000 0.000 0.287 39 I C -0.478 175.855 176.117 0.360 0.000 1.090 39 I CA -0.235 61.208 61.300 0.237 0.000 1.384 39 I CB 0.361 38.415 38.000 0.090 0.000 1.420 39 I HN 0.411 nan 8.210 nan 0.000 0.575 40 F N 4.254 124.188 119.950 -0.027 0.000 2.631 40 F HA 0.417 4.944 4.527 0.000 0.000 0.328 40 F C -1.559 174.222 175.800 -0.032 0.000 1.067 40 F CA -2.008 55.976 58.000 -0.027 0.000 0.969 40 F CB 1.148 40.130 39.000 -0.029 0.000 1.332 40 F HN 0.247 nan 8.300 nan 0.000 0.490 41 P HA -0.152 nan 4.420 nan 0.000 0.216 41 P C 0.418 177.756 177.300 0.063 0.000 1.153 41 P CA 1.895 65.014 63.100 0.031 0.000 0.848 41 P CB -0.234 31.462 31.700 -0.007 0.000 0.787 42 N N -0.665 118.099 118.700 0.107 0.000 2.626 42 N HA -0.032 4.708 4.740 0.000 0.000 0.193 42 N C 1.560 177.107 175.510 0.061 0.000 1.213 42 N CA 0.320 53.414 53.050 0.074 0.000 0.914 42 N CB -0.496 38.036 38.487 0.075 0.000 0.994 42 N HN 0.216 nan 8.380 nan 0.000 0.447 43 M N 0.111 119.754 119.600 0.072 0.000 2.514 43 M HA 0.207 4.687 4.480 0.000 0.000 0.258 43 M C 0.827 177.155 176.300 0.046 0.000 1.159 43 M CA -0.261 55.069 55.300 0.049 0.000 1.116 43 M CB 0.399 33.031 32.600 0.055 0.000 1.333 43 M HN 0.122 nan 8.290 nan 0.000 0.487 44 I N 2.990 123.584 120.570 0.039 0.000 2.943 44 I HA -0.098 4.072 4.170 0.000 0.000 0.296 44 I C 0.959 177.123 176.117 0.078 0.000 1.220 44 I CA 1.370 62.690 61.300 0.033 0.000 1.409 44 I CB 0.014 38.015 38.000 0.002 0.000 1.374 44 I HN 0.710 nan 8.210 nan 0.000 0.545 45 G N 5.735 114.634 108.800 0.165 0.000 2.143 45 G HA2 -0.186 3.774 3.960 0.000 0.000 0.249 45 G HA3 -0.186 3.774 3.960 0.000 0.000 0.249 45 G C -0.141 175.012 174.900 0.421 0.000 0.981 45 G CA -0.205 45.096 45.100 0.334 0.000 0.665 45 G HN 0.466 nan 8.290 nan 0.000 0.528 46 L N 1.435 122.774 121.223 0.192 0.000 2.334 46 L HA 0.607 4.947 4.340 0.000 0.000 0.275 46 L C 1.081 177.856 176.870 -0.158 0.000 1.036 46 L CA 0.074 54.923 54.840 0.015 0.000 0.807 46 L CB 1.263 43.325 42.059 0.006 0.000 1.231 46 L HN 0.332 nan 8.230 nan 0.000 0.438 47 T N 1.154 115.567 114.554 -0.234 0.000 2.749 47 T HA 0.688 5.038 4.350 0.000 0.000 0.295 47 T C -0.001 174.601 174.700 -0.164 0.000 0.936 47 T CA -0.384 61.540 62.100 -0.294 0.000 1.060 47 T CB 0.453 69.152 68.868 -0.281 0.000 0.904 47 T HN 0.345 nan 8.240 nan 0.000 0.500 48 I N 1.902 122.386 120.570 -0.144 0.000 2.499 48 I HA 0.518 4.688 4.170 0.000 0.000 0.288 48 I C 0.031 176.109 176.117 -0.065 0.000 1.048 48 I CA -1.485 59.765 61.300 -0.084 0.000 1.062 48 I CB 2.001 39.967 38.000 -0.056 0.000 1.238 48 I HN 0.760 nan 8.210 nan 0.000 0.426 49 A N 6.713 129.504 122.820 -0.049 0.000 2.650 49 A HA 0.547 4.867 4.320 0.000 0.000 0.320 49 A C -0.218 177.416 177.584 0.082 0.000 1.466 49 A CA -0.345 51.685 52.037 -0.013 0.000 1.099 49 A CB -0.116 18.825 19.000 -0.097 0.000 1.136 49 A HN 0.475 nan 8.150 nan 0.000 0.532 50 V N 5.051 124.979 119.914 0.024 0.000 2.389 50 V HA 0.068 4.188 4.120 0.000 0.000 0.264 50 V C 0.721 176.708 176.094 -0.177 0.000 1.049 50 V CA -0.492 61.793 62.300 -0.025 0.000 0.932 50 V CB 0.443 32.278 31.823 0.021 0.000 1.011 50 V HN 0.856 nan 8.190 nan 0.000 0.475 51 H N 6.805 125.471 119.070 -0.672 0.000 2.975 51 H HA 0.090 4.646 4.556 0.000 0.000 0.303 51 H C 0.804 175.924 175.328 -0.348 0.000 1.023 51 H CA 0.352 55.820 56.048 -0.966 0.000 1.473 51 H CB 0.841 29.584 29.762 -1.697 0.000 1.498 51 H HN 0.837 nan 8.280 nan 0.000 0.549 52 N N 3.670 122.177 118.700 -0.321 0.000 2.335 52 N HA 0.005 4.745 4.740 0.000 0.000 0.197 52 N C 1.320 176.851 175.510 0.035 0.000 1.045 52 N CA 0.873 53.877 53.050 -0.077 0.000 0.928 52 N CB -0.148 38.281 38.487 -0.096 0.000 1.118 52 N HN 0.571 nan 8.380 nan 0.000 0.471 53 G N 0.106 108.833 108.800 -0.121 0.000 2.501 53 G HA2 0.065 4.025 3.960 0.000 0.000 0.211 53 G HA3 0.065 4.025 3.960 0.000 0.000 0.211 53 G C 1.559 176.482 174.900 0.038 0.000 1.409 53 G CA 0.260 45.406 45.100 0.077 0.000 0.531 53 G HN 0.426 nan 8.290 nan 0.000 1.086 54 R N -1.079 119.343 120.500 -0.130 0.000 2.123 54 R HA 0.438 4.778 4.340 0.000 0.000 0.209 54 R C 0.995 177.197 176.300 -0.162 0.000 1.078 54 R CA 0.531 56.591 56.100 -0.066 0.000 1.028 54 R CB -0.021 30.258 30.300 -0.035 0.000 0.939 54 R HN 0.233 nan 8.270 nan 0.000 0.463 55 Q N -0.180 119.400 119.800 -0.367 0.000 3.078 55 Q HA 0.334 4.674 4.340 0.000 0.000 0.348 55 Q C -0.909 174.793 176.000 -0.497 0.000 0.861 55 Q CA -0.760 54.874 55.803 -0.281 0.000 0.822 55 Q CB 1.162 29.857 28.738 -0.071 0.000 1.395 55 Q HN 0.154 nan 8.270 nan 0.000 0.497 56 H N -0.613 118.261 119.070 -0.326 0.000 2.570 56 H HA 0.675 5.231 4.556 0.000 0.000 0.342 56 H C -0.482 174.743 175.328 -0.171 0.000 1.245 56 H CA -0.634 55.252 56.048 -0.269 0.000 1.318 56 H CB 1.399 31.006 29.762 -0.259 0.000 1.694 56 H HN 0.286 nan 8.280 nan 0.000 0.592 57 V N -0.825 119.086 119.914 -0.004 0.000 2.711 57 V HA 0.495 4.615 4.120 0.000 0.000 0.304 57 V C -2.968 173.119 176.094 -0.011 0.000 1.097 57 V CA -2.161 60.131 62.300 -0.013 0.000 0.906 57 V CB 2.153 33.969 31.823 -0.012 0.000 1.015 57 V HN 0.623 nan 8.190 nan 0.000 0.427 58 P HA 0.529 nan 4.420 nan 0.000 0.274 58 P C -0.695 176.576 177.300 -0.050 0.000 1.237 58 P CA -0.084 62.977 63.100 -0.064 0.000 0.793 58 P CB 1.810 33.456 31.700 -0.091 0.000 0.977 59 V N -2.010 117.848 119.914 -0.093 0.000 3.077 59 V HA 0.478 4.598 4.120 0.000 0.000 0.299 59 V C -1.216 174.820 176.094 -0.097 0.000 1.276 59 V CA -0.813 61.448 62.300 -0.065 0.000 0.993 59 V CB 1.956 33.731 31.823 -0.080 0.000 1.076 59 V HN 0.247 nan 8.190 nan 0.000 0.434 60 F N 2.830 122.727 119.950 -0.089 0.000 2.291 60 F HA 0.652 5.179 4.527 0.000 0.000 0.368 60 F C 0.443 176.166 175.800 -0.128 0.000 1.085 60 F CA -1.066 56.884 58.000 -0.083 0.000 1.165 60 F CB 1.136 40.106 39.000 -0.049 0.000 1.429 60 F HN 0.503 nan 8.300 nan 0.000 0.503 61 V N 4.054 124.035 119.914 0.112 0.000 2.928 61 V HA 0.080 4.200 4.120 0.000 0.000 0.307 61 V C 0.578 176.675 176.094 0.005 0.000 1.105 61 V CA 0.528 62.815 62.300 -0.022 0.000 1.223 61 V CB 0.370 32.184 31.823 -0.016 0.000 0.930 61 V HN 0.791 nan 8.190 nan 0.000 0.499 62 T N 1.953 116.469 114.554 -0.063 0.000 2.645 62 T HA 0.263 4.613 4.350 0.000 0.000 0.273 62 T C 0.990 175.648 174.700 -0.070 0.000 0.960 62 T CA 0.065 62.129 62.100 -0.061 0.000 1.051 62 T CB 1.113 69.946 68.868 -0.059 0.000 1.366 62 T HN 0.791 nan 8.240 nan 0.000 0.536 63 D N 0.927 121.287 120.400 -0.066 0.000 2.117 63 D HA -0.163 4.477 4.640 0.000 0.000 0.198 63 D C 1.234 177.471 176.300 -0.106 0.000 0.982 63 D CA 1.494 55.452 54.000 -0.070 0.000 0.828 63 D CB -0.164 40.604 40.800 -0.053 0.000 0.967 63 D HN 0.597 nan 8.370 nan 0.000 0.464 64 E N 0.521 120.650 120.200 -0.119 0.000 2.158 64 E HA 0.011 4.361 4.350 0.000 0.000 0.191 64 E C 2.424 178.751 176.600 -0.455 0.000 0.982 64 E CA 0.406 56.676 56.400 -0.217 0.000 0.823 64 E CB -0.510 29.129 29.700 -0.102 0.000 0.766 64 E HN 0.283 nan 8.360 nan 0.000 0.468 65 M N 1.124 120.566 119.600 -0.265 0.000 2.108 65 M HA -0.149 4.331 4.480 0.000 0.000 0.261 65 M C 2.310 178.501 176.300 -0.182 0.000 1.066 65 M CA 1.704 56.868 55.300 -0.228 0.000 1.107 65 M CB -0.544 31.914 32.600 -0.237 0.000 1.356 65 M HN 0.280 nan 8.290 nan 0.000 0.406 66 V N -1.782 118.043 119.914 -0.147 0.000 2.660 66 V HA -0.129 3.992 4.120 0.000 0.000 0.257 66 V C 1.783 177.802 176.094 -0.126 0.000 1.088 66 V CA 2.137 64.379 62.300 -0.096 0.000 1.106 66 V CB -1.779 29.985 31.823 -0.097 0.000 0.686 66 V HN 0.505 nan 8.190 nan 0.000 0.481 67 G N -1.499 107.193 108.800 -0.180 0.000 2.939 67 G HA2 0.240 4.200 3.960 0.000 0.000 0.210 67 G HA3 0.240 4.200 3.960 0.000 0.000 0.210 67 G C 0.458 175.432 174.900 0.123 0.000 1.160 67 G CA -0.042 45.006 45.100 -0.087 0.000 0.770 67 G HN 0.718 nan 8.290 nan 0.000 0.543 68 H N -0.631 118.500 119.070 0.102 0.000 2.693 68 H HA 0.448 5.004 4.556 0.000 0.000 0.348 68 H C -0.115 175.329 175.328 0.195 0.000 1.222 68 H CA -1.180 54.965 56.048 0.162 0.000 1.270 68 H CB 1.416 31.339 29.762 0.269 0.000 1.798 68 H HN -0.193 nan 8.280 nan 0.000 0.592 69 K N 0.849 121.459 120.400 0.350 0.000 2.120 69 K HA 0.028 4.348 4.320 0.000 0.000 0.245 69 K C 0.620 177.437 176.600 0.361 0.000 1.024 69 K CA -0.190 56.265 56.287 0.280 0.000 0.906 69 K CB 1.209 33.829 32.500 0.199 0.000 1.051 69 K HN 0.297 nan 8.250 nan 0.000 0.491 70 L N 1.317 122.706 121.223 0.275 0.000 2.354 70 L HA 0.101 4.441 4.340 0.000 0.000 0.212 70 L C 1.818 178.873 176.870 0.307 0.000 1.091 70 L CA 1.450 56.452 54.840 0.270 0.000 0.828 70 L CB -0.492 41.658 42.059 0.151 0.000 0.973 70 L HN 0.890 nan 8.230 nan 0.000 0.461 71 G N -0.303 108.633 108.800 0.226 0.000 2.408 71 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 71 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 71 G C 1.202 176.184 174.900 0.137 0.000 1.150 71 G CA 0.690 45.889 45.100 0.166 0.000 0.776 71 G HN 0.646 nan 8.290 nan 0.000 0.542 72 E N -0.315 119.946 120.200 0.102 0.000 2.455 72 E HA -0.109 4.241 4.350 0.000 0.000 0.202 72 E C 0.182 176.608 176.600 -0.290 0.000 1.045 72 E CA 0.389 56.716 56.400 -0.121 0.000 0.872 72 E CB -0.332 29.220 29.700 -0.246 0.000 0.792 72 E HN 0.500 nan 8.360 nan 0.000 0.542 73 F N 1.225 121.205 119.950 0.050 0.000 2.848 73 F HA 0.499 5.026 4.527 0.000 0.000 0.321 73 F C 0.142 175.958 175.800 0.027 0.000 1.281 73 F CA -0.586 57.441 58.000 0.045 0.000 1.209 73 F CB 1.320 40.355 39.000 0.059 0.000 1.152 73 F HN 0.010 nan 8.300 nan 0.000 0.521 74 A N 1.514 124.399 122.820 0.109 0.000 2.881 74 A HA 0.329 4.649 4.320 0.000 0.000 0.265 74 A C -2.871 174.730 177.584 0.029 0.000 1.297 74 A CA -0.867 51.210 52.037 0.066 0.000 0.989 74 A CB -0.128 18.910 19.000 0.062 0.000 1.421 74 A HN 0.032 nan 8.150 nan 0.000 0.688 75 P HA 0.089 nan 4.420 nan 0.000 0.264 75 P C 1.097 178.404 177.300 0.012 0.000 1.229 75 P CA 0.714 63.820 63.100 0.009 0.000 0.780 75 P CB 0.754 32.460 31.700 0.011 0.000 0.808 76 T N 1.088 115.650 114.554 0.014 0.000 2.985 76 T HA -0.057 4.293 4.350 0.000 0.000 0.266 76 T C 0.930 175.643 174.700 0.022 0.000 1.076 76 T CA 0.071 62.181 62.100 0.016 0.000 1.135 76 T CB -0.212 68.672 68.868 0.028 0.000 0.890 76 T HN 0.428 nan 8.240 nan 0.000 0.480 77 R N 1.959 122.474 120.500 0.024 0.000 2.401 77 R HA 0.379 4.719 4.340 0.000 0.000 0.299 77 R C -0.934 175.402 176.300 0.060 0.000 1.064 77 R CA -0.234 55.888 56.100 0.036 0.000 1.000 77 R CB -0.190 30.123 30.300 0.022 0.000 0.973 77 R HN -0.039 nan 8.270 nan 0.000 0.438 78 T N 4.088 118.684 114.554 0.069 0.000 2.811 78 T HA 0.046 4.396 4.350 0.000 0.000 0.309 78 T C -1.152 173.632 174.700 0.139 0.000 1.005 78 T CA -0.233 61.914 62.100 0.078 0.000 0.955 78 T CB -0.224 68.671 68.868 0.045 0.000 0.970 78 T HN 0.446 nan 8.240 nan 0.000 0.496 79 Y N 6.159 126.458 120.300 -0.002 0.000 2.717 79 Y HA 0.430 4.980 4.550 0.000 0.000 0.329 79 Y C 0.634 176.533 175.900 -0.001 0.000 1.017 79 Y CA -1.350 56.749 58.100 -0.002 0.000 1.275 79 Y CB -0.359 38.099 38.460 -0.003 0.000 1.109 79 Y HN 0.662 nan 8.280 nan 0.000 0.511 80 R N 0.000 120.364 120.500 -0.227 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.935 56.100 -0.275 0.000 0.921 80 R CB 0.000 29.993 30.300 -0.512 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535