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 1i5l_1_I DATA FIRST_RESID 1 DATA SEQUENCE MPPRPLDVLN RSLKSPVIVR LKGGREFRGT LDGYDIHMNL VLLDAEEIQN DATA SEQUENCE GEVVRKVGSV VIRGDTVVFV SPA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 2 P HA 0.195 nan 4.420 nan 0.000 0.261 2 P C -2.504 174.793 177.300 -0.004 0.000 1.173 2 P CA -0.209 62.888 63.100 -0.005 0.000 0.760 2 P CB -0.234 31.463 31.700 -0.005 0.000 0.783 3 P HA 0.195 nan 4.420 nan 0.000 0.284 3 P C -0.387 176.909 177.300 -0.006 0.000 1.253 3 P CA -0.450 62.647 63.100 -0.004 0.000 0.800 3 P CB 1.189 32.886 31.700 -0.006 0.000 0.961 4 R N 3.144 123.642 120.500 -0.003 0.000 2.641 4 R HA 0.136 4.476 4.340 0.000 0.000 0.269 4 R C -1.667 174.626 176.300 -0.011 0.000 1.074 4 R CA -1.366 54.732 56.100 -0.004 0.000 1.133 4 R CB -0.544 29.758 30.300 0.003 0.000 1.029 4 R HN 0.340 nan 8.270 nan 0.000 0.488 5 P HA -0.190 nan 4.420 nan 0.000 0.216 5 P C 1.223 178.493 177.300 -0.049 0.000 1.157 5 P CA 1.439 64.522 63.100 -0.028 0.000 0.880 5 P CB 0.090 31.779 31.700 -0.019 0.000 0.791 6 L N -0.855 120.348 121.223 -0.034 0.000 2.191 6 L HA -0.184 4.156 4.340 0.000 0.000 0.212 6 L C 1.839 178.684 176.870 -0.043 0.000 1.103 6 L CA 1.343 56.154 54.840 -0.049 0.000 0.769 6 L CB -0.896 41.189 42.059 0.043 0.000 0.908 6 L HN 0.033 nan 8.230 nan 0.000 0.438 7 D N -0.411 119.983 120.400 -0.009 0.000 2.178 7 D HA -0.123 4.517 4.640 0.000 0.000 0.202 7 D C 2.314 178.603 176.300 -0.019 0.000 0.974 7 D CA 1.007 55.012 54.000 0.008 0.000 0.841 7 D CB 0.000 40.807 40.800 0.011 0.000 0.953 7 D HN 0.168 nan 8.370 nan 0.000 0.478 8 V N 1.184 121.071 119.914 -0.045 0.000 2.427 8 V HA -0.169 3.951 4.120 0.000 0.000 0.248 8 V C 2.617 178.660 176.094 -0.086 0.000 1.051 8 V CA 0.883 63.153 62.300 -0.050 0.000 1.048 8 V CB -0.341 31.454 31.823 -0.047 0.000 0.666 8 V HN 0.173 nan 8.190 nan 0.000 0.456 9 L N 0.360 121.477 121.223 -0.176 0.000 2.046 9 L HA -0.179 4.161 4.340 0.000 0.000 0.208 9 L C 2.585 179.321 176.870 -0.224 0.000 1.077 9 L CA 1.746 56.404 54.840 -0.304 0.000 0.747 9 L CB -0.696 40.967 42.059 -0.659 0.000 0.896 9 L HN 0.438 nan 8.230 nan 0.000 0.432 10 N N 1.139 119.776 118.700 -0.105 0.000 2.084 10 N HA -0.249 4.492 4.740 0.000 0.000 0.190 10 N C 1.868 177.425 175.510 0.079 0.000 1.030 10 N CA 1.268 54.410 53.050 0.153 0.000 0.849 10 N CB -0.066 38.553 38.487 0.220 0.000 1.012 10 N HN 0.195 nan 8.380 nan 0.000 0.423 11 R N 0.090 120.608 120.500 0.031 0.000 2.395 11 R HA 0.061 4.402 4.340 0.000 0.000 0.202 11 R C 0.245 176.554 176.300 0.015 0.000 1.088 11 R CA 0.602 56.715 56.100 0.022 0.000 1.090 11 R CB 0.020 30.325 30.300 0.008 0.000 0.876 11 R HN 0.080 nan 8.270 nan 0.000 0.477 12 S N -0.482 115.227 115.700 0.016 0.000 2.847 12 S HA 0.224 4.694 4.470 0.000 0.000 0.254 12 S C -0.142 174.478 174.600 0.034 0.000 1.039 12 S CA -0.584 57.624 58.200 0.014 0.000 1.113 12 S CB 0.524 63.720 63.200 -0.007 0.000 1.092 12 S HN 0.137 nan 8.310 nan 0.000 0.620 13 L N 2.280 123.540 121.223 0.062 0.000 2.483 13 L HA 0.171 4.511 4.340 0.000 0.000 0.276 13 L C 0.831 177.733 176.870 0.054 0.000 1.213 13 L CA 0.406 55.296 54.840 0.083 0.000 0.843 13 L CB 0.197 42.325 42.059 0.115 0.000 1.107 13 L HN 0.254 nan 8.230 nan 0.000 0.487 14 K N -0.889 119.540 120.400 0.049 0.000 3.472 14 K HA -0.202 4.118 4.320 0.000 0.000 0.315 14 K C 0.080 176.698 176.600 0.031 0.000 1.320 14 K CA 0.962 57.270 56.287 0.036 0.000 0.962 14 K CB -1.508 31.010 32.500 0.030 0.000 1.251 14 K HN 0.761 nan 8.250 nan 0.000 0.443 15 S N 0.296 116.015 115.700 0.032 0.000 2.664 15 S HA 0.676 5.146 4.470 0.000 0.000 0.304 15 S C -2.684 171.934 174.600 0.030 0.000 1.099 15 S CA -1.541 56.675 58.200 0.028 0.000 1.003 15 S CB 2.355 65.570 63.200 0.024 0.000 1.092 15 S HN -0.055 nan 8.310 nan 0.000 0.525 16 P HA 0.425 nan 4.420 nan 0.000 0.278 16 P C -0.594 176.729 177.300 0.038 0.000 1.238 16 P CA -0.349 62.772 63.100 0.034 0.000 0.794 16 P CB 1.125 32.844 31.700 0.032 0.000 0.955 17 V N 0.211 120.153 119.914 0.046 0.000 3.188 17 V HA 0.618 4.738 4.120 0.000 0.000 0.305 17 V C -0.787 175.348 176.094 0.068 0.000 1.232 17 V CA -1.132 61.200 62.300 0.054 0.000 1.043 17 V CB 2.065 33.915 31.823 0.045 0.000 1.068 17 V HN 0.325 nan 8.190 nan 0.000 0.439 18 I N 1.415 122.035 120.570 0.084 0.000 2.406 18 I HA 0.594 4.764 4.170 0.000 0.000 0.290 18 I C -0.953 175.204 176.117 0.067 0.000 0.999 18 I CA -0.967 60.385 61.300 0.087 0.000 1.124 18 I CB 2.114 40.178 38.000 0.107 0.000 1.289 18 I HN 0.448 nan 8.210 nan 0.000 0.441 19 V N 6.381 126.314 119.914 0.032 0.000 2.326 19 V HA 0.358 4.478 4.120 0.000 0.000 0.281 19 V C 0.142 176.151 176.094 -0.143 0.000 1.015 19 V CA -0.678 61.600 62.300 -0.037 0.000 0.823 19 V CB 1.362 33.194 31.823 0.016 0.000 1.009 19 V HN 0.617 nan 8.190 nan 0.000 0.436 20 R N 4.658 124.876 120.500 -0.470 0.000 2.543 20 R HA 0.557 4.897 4.340 0.000 0.000 0.277 20 R C -0.933 175.199 176.300 -0.280 0.000 1.074 20 R CA 0.206 55.971 56.100 -0.558 0.000 1.076 20 R CB 0.416 29.929 30.300 -1.312 0.000 0.993 20 R HN 0.673 nan 8.270 nan 0.000 0.459 21 L N 3.240 124.375 121.223 -0.148 0.000 2.341 21 L HA 0.478 4.818 4.340 0.000 0.000 0.267 21 L C 0.052 176.895 176.870 -0.046 0.000 1.009 21 L CA -1.254 53.552 54.840 -0.058 0.000 0.819 21 L CB 2.021 44.096 42.059 0.026 0.000 1.323 21 L HN 0.558 nan 8.230 nan 0.000 0.425 22 K N 0.774 121.161 120.400 -0.021 0.000 2.484 22 K HA 0.220 4.540 4.320 0.000 0.000 0.280 22 K C 0.791 177.387 176.600 -0.006 0.000 1.013 22 K CA 1.149 57.430 56.287 -0.009 0.000 1.029 22 K CB 0.479 32.979 32.500 0.000 0.000 0.902 22 K HN 0.923 nan 8.250 nan 0.000 0.481 23 G N 1.560 110.356 108.800 -0.006 0.000 2.284 23 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 23 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 23 G C 0.692 175.585 174.900 -0.012 0.000 1.009 23 G CA 0.180 45.276 45.100 -0.005 0.000 0.625 23 G HN 1.045 nan 8.290 nan 0.000 0.501 24 G N -0.264 108.523 108.800 -0.022 0.000 3.180 24 G HA2 -0.074 3.886 3.960 0.000 0.000 0.197 24 G HA3 -0.074 3.886 3.960 0.000 0.000 0.197 24 G C 0.428 175.300 174.900 -0.047 0.000 1.149 24 G CA 0.526 45.609 45.100 -0.029 0.000 0.847 24 G HN 0.842 nan 8.290 nan 0.000 0.469 25 R N 1.466 121.939 120.500 -0.045 0.000 2.758 25 R HA 0.470 4.810 4.340 0.000 0.000 0.263 25 R C -0.156 176.103 176.300 -0.069 0.000 1.010 25 R CA 0.782 56.841 56.100 -0.068 0.000 1.114 25 R CB 0.272 30.539 30.300 -0.056 0.000 0.985 25 R HN 0.500 nan 8.270 nan 0.000 0.439 26 E N 0.762 120.893 120.200 -0.114 0.000 2.393 26 E HA 0.400 4.750 4.350 0.000 0.000 0.273 26 E C -1.319 175.202 176.600 -0.133 0.000 0.918 26 E CA -0.714 55.641 56.400 -0.075 0.000 0.773 26 E CB 1.903 31.553 29.700 -0.083 0.000 1.275 26 E HN 0.242 nan 8.360 nan 0.000 0.451 27 F N 0.711 120.624 119.950 -0.060 0.000 2.556 27 F HA 0.439 4.966 4.527 0.000 0.000 0.314 27 F C -0.042 175.744 175.800 -0.025 0.000 1.106 27 F CA -0.753 57.225 58.000 -0.036 0.000 0.911 27 F CB 1.751 40.731 39.000 -0.032 0.000 1.190 27 F HN 0.039 nan 8.300 nan 0.000 0.448 28 R N 2.075 122.674 120.500 0.165 0.000 2.562 28 R HA 0.838 5.178 4.340 0.000 0.000 0.298 28 R C -0.271 176.107 176.300 0.131 0.000 0.961 28 R CA -0.851 55.313 56.100 0.107 0.000 0.881 28 R CB 1.833 32.163 30.300 0.050 0.000 1.159 28 R HN 0.911 nan 8.270 nan 0.000 0.450 29 G N 0.401 109.260 108.800 0.098 0.000 2.321 29 G HA2 0.109 4.069 3.960 0.000 0.000 0.296 29 G HA3 0.109 4.069 3.960 0.000 0.000 0.296 29 G C -1.432 173.502 174.900 0.057 0.000 1.287 29 G CA -0.608 44.542 45.100 0.083 0.000 0.846 29 G HN 0.306 nan 8.290 nan 0.000 0.508 30 T N 1.150 115.731 114.554 0.046 0.000 2.749 30 T HA 0.416 4.767 4.350 0.000 0.000 0.287 30 T C 0.073 174.795 174.700 0.035 0.000 0.970 30 T CA -0.266 61.857 62.100 0.038 0.000 0.980 30 T CB 1.422 70.309 68.868 0.033 0.000 0.924 30 T HN 0.651 nan 8.240 nan 0.000 0.456 31 L N 3.968 125.214 121.223 0.039 0.000 2.623 31 L HA 0.182 4.522 4.340 0.000 0.000 0.281 31 L C 0.873 177.782 176.870 0.064 0.000 1.150 31 L CA 0.405 55.275 54.840 0.049 0.000 0.965 31 L CB -0.404 41.684 42.059 0.049 0.000 1.303 31 L HN 0.629 nan 8.230 nan 0.000 0.467 32 D N 2.359 122.790 120.400 0.052 0.000 2.144 32 D HA 0.178 4.818 4.640 0.000 0.000 0.207 32 D C 0.750 177.086 176.300 0.059 0.000 0.970 32 D CA 1.245 55.272 54.000 0.045 0.000 0.853 32 D CB 0.374 41.187 40.800 0.021 0.000 1.007 32 D HN 0.604 nan 8.370 nan 0.000 0.469 33 G N -2.220 106.621 108.800 0.068 0.000 2.798 33 G HA2 0.581 4.541 3.960 0.000 0.000 0.286 33 G HA3 0.581 4.541 3.960 0.000 0.000 0.286 33 G C -1.743 173.258 174.900 0.168 0.000 1.389 33 G CA -0.417 44.714 45.100 0.051 0.000 0.894 33 G HN 0.265 nan 8.290 nan 0.000 0.488 34 Y N -1.053 119.243 120.300 -0.007 0.000 2.721 34 Y HA 0.535 5.086 4.550 0.000 0.000 0.357 34 Y C -1.569 174.332 175.900 0.003 0.000 1.183 34 Y CA -1.299 56.799 58.100 -0.003 0.000 1.231 34 Y CB 0.474 38.933 38.460 -0.001 0.000 1.390 34 Y HN 0.847 nan 8.280 nan 0.000 0.488 35 D N 1.988 122.479 120.400 0.151 0.000 2.712 35 D HA 0.373 5.013 4.640 0.000 0.000 0.252 35 D C 0.414 176.815 176.300 0.168 0.000 1.123 35 D CA -0.551 53.487 54.000 0.064 0.000 1.109 35 D CB 0.946 41.769 40.800 0.038 0.000 1.313 35 D HN 0.583 nan 8.370 nan 0.000 0.629 36 I N -0.767 119.840 120.570 0.063 0.000 2.439 36 I HA -0.114 4.056 4.170 0.000 0.000 0.251 36 I C 0.996 177.112 176.117 -0.001 0.000 1.139 36 I CA 1.220 62.528 61.300 0.012 0.000 1.438 36 I CB -0.413 37.531 38.000 -0.093 0.000 1.085 36 I HN 0.344 nan 8.210 nan 0.000 0.427 37 H N 1.172 120.271 119.070 0.048 0.000 2.842 37 H HA 0.166 4.722 4.556 0.000 0.000 0.312 37 H C 1.073 176.426 175.328 0.043 0.000 1.137 37 H CA 0.003 56.072 56.048 0.035 0.000 1.176 37 H CB -0.792 28.982 29.762 0.021 0.000 1.361 37 H HN 0.328 nan 8.280 nan 0.000 0.557 38 M N 0.639 120.332 119.600 0.156 0.000 2.082 38 M HA -0.294 4.186 4.480 0.000 0.000 0.194 38 M C -0.495 175.867 176.300 0.104 0.000 0.238 38 M CA 0.391 55.764 55.300 0.122 0.000 0.359 38 M CB -0.555 32.087 32.600 0.071 0.000 0.992 38 M HN 0.282 nan 8.290 nan 0.000 0.950 39 N N 0.569 119.340 118.700 0.119 0.000 2.381 39 N HA 0.632 5.372 4.740 0.000 0.000 0.254 39 N C -0.500 175.056 175.510 0.076 0.000 1.264 39 N CA 0.214 53.305 53.050 0.068 0.000 0.942 39 N CB 0.716 39.236 38.487 0.055 0.000 1.190 39 N HN 0.416 nan 8.380 nan 0.000 0.495 40 L N 0.023 121.260 121.223 0.023 0.000 2.434 40 L HA 0.508 4.848 4.340 0.000 0.000 0.260 40 L C -0.939 175.919 176.870 -0.021 0.000 0.983 40 L CA -1.007 53.849 54.840 0.027 0.000 0.820 40 L CB 2.238 44.291 42.059 -0.008 0.000 1.361 40 L HN 0.046 nan 8.230 nan 0.000 0.410 41 V N 3.335 123.252 119.914 0.005 0.000 2.444 41 V HA 0.527 4.647 4.120 0.000 0.000 0.294 41 V C -0.312 175.769 176.094 -0.021 0.000 1.022 41 V CA -0.391 61.896 62.300 -0.022 0.000 0.850 41 V CB 1.969 33.789 31.823 -0.004 0.000 0.992 41 V HN 0.466 nan 8.190 nan 0.000 0.426 42 L N 5.784 126.975 121.223 -0.053 0.000 2.365 42 L HA 0.652 4.992 4.340 0.000 0.000 0.273 42 L C -0.814 176.054 176.870 -0.005 0.000 1.000 42 L CA -0.562 54.261 54.840 -0.028 0.000 0.819 42 L CB 2.156 44.182 42.059 -0.055 0.000 1.284 42 L HN 0.426 nan 8.230 nan 0.000 0.418 43 L N 1.523 122.757 121.223 0.017 0.000 2.334 43 L HA 0.431 4.771 4.340 0.000 0.000 0.273 43 L C -0.567 176.326 176.870 0.038 0.000 1.013 43 L CA -0.787 54.067 54.840 0.024 0.000 0.816 43 L CB 1.482 43.553 42.059 0.020 0.000 1.278 43 L HN 0.587 nan 8.230 nan 0.000 0.431 44 D N 1.224 121.648 120.400 0.040 0.000 3.003 44 D HA -0.077 4.563 4.640 0.000 0.000 0.223 44 D C -0.430 175.908 176.300 0.063 0.000 1.204 44 D CA 1.064 55.091 54.000 0.045 0.000 0.828 44 D CB -0.474 40.346 40.800 0.034 0.000 0.918 44 D HN 0.708 nan 8.370 nan 0.000 0.401 45 A N 1.304 124.180 122.820 0.094 0.000 2.354 45 A HA 0.746 5.066 4.320 0.000 0.000 0.321 45 A C -0.047 177.618 177.584 0.135 0.000 1.125 45 A CA -0.757 51.368 52.037 0.146 0.000 0.799 45 A CB 1.612 20.756 19.000 0.241 0.000 1.293 45 A HN 0.182 nan 8.150 nan 0.000 0.452 46 E N 0.318 120.575 120.200 0.094 0.000 2.227 46 E HA 0.378 4.728 4.350 0.000 0.000 0.268 46 E C -1.128 175.352 176.600 -0.201 0.000 0.907 46 E CA -0.559 55.828 56.400 -0.022 0.000 0.786 46 E CB 2.356 32.038 29.700 -0.030 0.000 1.191 46 E HN 0.671 nan 8.360 nan 0.000 0.411 47 E N 3.730 123.707 120.200 -0.372 0.000 2.055 47 E HA 0.219 4.569 4.350 0.000 0.000 0.274 47 E C -0.906 175.464 176.600 -0.383 0.000 0.949 47 E CA -0.361 55.606 56.400 -0.722 0.000 0.775 47 E CB 0.484 29.743 29.700 -0.736 0.000 1.097 47 E HN 0.425 nan 8.360 nan 0.000 0.404 48 I N 4.402 124.782 120.570 -0.316 0.000 2.312 48 I HA 0.128 4.298 4.170 0.000 0.000 0.291 48 I C -0.159 175.867 176.117 -0.152 0.000 1.031 48 I CA -0.497 60.697 61.300 -0.177 0.000 1.293 48 I CB 1.200 39.132 38.000 -0.113 0.000 1.403 48 I HN 0.473 nan 8.210 nan 0.000 0.484 49 Q N 7.214 126.944 119.800 -0.116 0.000 2.363 49 Q HA 0.315 4.655 4.340 0.000 0.000 0.265 49 Q C -0.496 175.470 176.000 -0.057 0.000 1.032 49 Q CA -0.302 55.449 55.803 -0.086 0.000 0.746 49 Q CB 0.728 29.416 28.738 -0.084 0.000 1.237 49 Q HN 0.606 nan 8.270 nan 0.000 0.475 50 N N 3.825 122.498 118.700 -0.045 0.000 2.746 50 N HA -0.257 4.483 4.740 0.000 0.000 0.250 50 N C 0.430 175.924 175.510 -0.028 0.000 1.055 50 N CA 0.386 53.418 53.050 -0.030 0.000 0.699 50 N CB -0.957 37.515 38.487 -0.026 0.000 0.919 50 N HN 1.098 nan 8.380 nan 0.000 0.548 51 G N -0.778 108.005 108.800 -0.029 0.000 2.347 51 G HA2 -0.342 3.618 3.960 0.000 0.000 0.247 51 G HA3 -0.342 3.618 3.960 0.000 0.000 0.247 51 G C -0.029 174.853 174.900 -0.030 0.000 1.037 51 G CA 1.071 46.156 45.100 -0.024 0.000 0.622 51 G HN 0.558 nan 8.290 nan 0.000 0.521 52 E N -0.563 119.615 120.200 -0.038 0.000 2.320 52 E HA 0.605 4.955 4.350 0.000 0.000 0.264 52 E C -0.086 176.479 176.600 -0.058 0.000 0.923 52 E CA -0.958 55.418 56.400 -0.040 0.000 0.796 52 E CB 2.600 32.281 29.700 -0.031 0.000 1.262 52 E HN 0.115 nan 8.360 nan 0.000 0.428 53 V N 1.338 121.218 119.914 -0.055 0.000 2.924 53 V HA 0.017 4.137 4.120 0.000 0.000 0.305 53 V C 0.553 176.606 176.094 -0.069 0.000 1.073 53 V CA 0.242 62.500 62.300 -0.071 0.000 1.098 53 V CB 1.426 33.216 31.823 -0.054 0.000 1.000 53 V HN 0.566 nan 8.190 nan 0.000 0.484 54 V N 4.435 124.296 119.914 -0.089 0.000 3.392 54 V HA 0.509 4.629 4.120 0.000 0.000 0.294 54 V C 0.127 176.180 176.094 -0.068 0.000 1.561 54 V CA 0.209 62.466 62.300 -0.073 0.000 1.056 54 V CB -0.031 31.743 31.823 -0.081 0.000 0.882 54 V HN 0.950 nan 8.190 nan 0.000 0.440 55 R N 0.733 121.187 120.500 -0.077 0.000 3.329 55 R HA 0.354 4.694 4.340 0.000 0.000 0.251 55 R C -1.823 174.453 176.300 -0.040 0.000 1.023 55 R CA -0.492 55.578 56.100 -0.049 0.000 1.009 55 R CB 1.207 31.482 30.300 -0.042 0.000 1.250 55 R HN 0.213 nan 8.270 nan 0.000 0.518 56 K N 2.204 122.602 120.400 -0.003 0.000 2.318 56 K HA 0.687 5.007 4.320 0.000 0.000 0.249 56 K C -1.192 175.436 176.600 0.047 0.000 0.942 56 K CA -0.888 55.411 56.287 0.020 0.000 0.808 56 K CB 2.502 35.010 32.500 0.013 0.000 1.189 56 K HN 0.386 nan 8.250 nan 0.000 0.428 57 V N -1.775 118.183 119.914 0.072 0.000 3.048 57 V HA 0.466 4.586 4.120 0.000 0.000 0.303 57 V C 0.653 176.783 176.094 0.061 0.000 1.214 57 V CA -0.768 61.576 62.300 0.073 0.000 0.984 57 V CB 1.399 33.288 31.823 0.110 0.000 1.054 57 V HN 0.851 nan 8.190 nan 0.000 0.430 58 G N 1.920 110.745 108.800 0.041 0.000 2.418 58 G HA2 0.272 4.232 3.960 0.000 0.000 0.217 58 G HA3 0.272 4.232 3.960 0.000 0.000 0.217 58 G C 0.560 175.478 174.900 0.030 0.000 1.158 58 G CA 1.232 46.350 45.100 0.031 0.000 0.771 58 G HN 1.822 nan 8.290 nan 0.000 0.545 59 S N -2.132 113.584 115.700 0.027 0.000 2.587 59 S HA 0.599 5.069 4.470 0.000 0.000 0.269 59 S C -1.197 173.399 174.600 -0.007 0.000 1.154 59 S CA -0.255 57.951 58.200 0.010 0.000 0.824 59 S CB 1.950 65.150 63.200 0.000 0.000 1.118 59 S HN 1.170 nan 8.310 nan 0.000 0.462 60 V N -1.695 118.185 119.914 -0.055 0.000 3.012 60 V HA 0.894 5.014 4.120 0.000 0.000 0.307 60 V C -1.157 174.854 176.094 -0.138 0.000 1.166 60 V CA -0.875 61.358 62.300 -0.111 0.000 0.974 60 V CB 1.379 33.060 31.823 -0.236 0.000 1.040 60 V HN 0.961 nan 8.190 nan 0.000 0.428 61 V N 4.389 124.232 119.914 -0.119 0.000 2.357 61 V HA 0.542 4.662 4.120 0.000 0.000 0.284 61 V C -0.172 175.845 176.094 -0.129 0.000 1.018 61 V CA -0.262 61.978 62.300 -0.100 0.000 0.841 61 V CB 1.295 33.084 31.823 -0.057 0.000 0.991 61 V HN 0.773 nan 8.190 nan 0.000 0.437 62 I N 5.237 125.718 120.570 -0.148 0.000 2.339 62 I HA 0.445 4.615 4.170 0.000 0.000 0.290 62 I C 0.594 176.666 176.117 -0.075 0.000 0.994 62 I CA -0.662 60.549 61.300 -0.149 0.000 1.191 62 I CB 1.151 39.021 38.000 -0.217 0.000 1.343 62 I HN 0.431 nan 8.210 nan 0.000 0.458 63 R N 3.971 124.438 120.500 -0.055 0.000 2.484 63 R HA 0.021 4.361 4.340 0.000 0.000 0.293 63 R C 1.282 177.569 176.300 -0.022 0.000 1.023 63 R CA 0.228 56.306 56.100 -0.035 0.000 1.037 63 R CB 0.761 31.039 30.300 -0.037 0.000 0.951 63 R HN 0.939 nan 8.270 nan 0.000 0.418 64 G N 2.366 111.166 108.800 0.000 0.000 2.462 64 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 64 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 64 G C 1.099 176.008 174.900 0.014 0.000 1.121 64 G CA 0.543 45.656 45.100 0.021 0.000 0.758 64 G HN 0.595 nan 8.290 nan 0.000 0.559 65 D N 0.393 120.794 120.400 0.001 0.000 2.158 65 D HA -0.090 4.550 4.640 0.000 0.000 0.197 65 D C 2.308 178.608 176.300 0.001 0.000 0.995 65 D CA 1.345 55.345 54.000 -0.001 0.000 0.846 65 D CB -0.262 40.526 40.800 -0.020 0.000 0.941 65 D HN 0.252 nan 8.370 nan 0.000 0.456 66 T N -0.418 114.133 114.554 -0.005 0.000 3.113 66 T HA 0.092 4.442 4.350 0.000 0.000 0.256 66 T C 0.654 175.349 174.700 -0.007 0.000 1.131 66 T CA -0.140 61.958 62.100 -0.004 0.000 1.074 66 T CB 0.529 69.394 68.868 -0.005 0.000 0.944 66 T HN -0.119 nan 8.240 nan 0.000 0.516 67 V N 1.849 121.758 119.914 -0.007 0.000 2.583 67 V HA 0.162 4.282 4.120 0.000 0.000 0.287 67 V C 1.200 177.294 176.094 0.000 0.000 1.051 67 V CA -0.020 62.271 62.300 -0.015 0.000 1.010 67 V CB 1.644 33.463 31.823 -0.007 0.000 0.988 67 V HN 0.089 nan 8.190 nan 0.000 0.478 68 V N 4.364 124.263 119.914 -0.024 0.000 2.690 68 V HA 0.281 4.401 4.120 0.000 0.000 0.240 68 V C 0.176 176.361 176.094 0.153 0.000 1.078 68 V CA 0.951 63.273 62.300 0.036 0.000 1.102 68 V CB 0.246 32.071 31.823 0.002 0.000 0.800 68 V HN 0.837 nan 8.190 nan 0.000 0.479 69 F N -1.895 118.061 119.950 0.011 0.000 2.741 69 F HA 0.824 5.350 4.527 -0.000 0.000 0.313 69 F C -1.582 174.219 175.800 0.003 0.000 1.153 69 F CA -1.689 56.312 58.000 0.003 0.000 0.931 69 F CB 1.339 40.340 39.000 0.002 0.000 1.335 69 F HN -0.299 nan 8.300 nan 0.000 0.460 70 V N 1.666 121.838 119.914 0.429 0.000 2.686 70 V HA 0.746 4.866 4.120 0.000 0.000 0.306 70 V C -0.951 175.305 176.094 0.270 0.000 1.065 70 V CA -0.496 61.955 62.300 0.252 0.000 0.894 70 V CB 1.477 33.349 31.823 0.082 0.000 1.004 70 V HN 1.015 nan 8.190 nan 0.000 0.424 71 S N 5.413 121.260 115.700 0.244 0.000 2.548 71 S HA 0.691 5.161 4.470 0.000 0.000 0.276 71 S C -2.993 171.664 174.600 0.095 0.000 1.129 71 S CA -1.290 57.001 58.200 0.152 0.000 0.931 71 S CB 2.589 65.900 63.200 0.185 0.000 1.068 71 S HN 0.590 nan 8.310 nan 0.000 0.480 72 P HA 0.396 nan 4.420 nan 0.000 0.276 72 P C -0.997 176.327 177.300 0.040 0.000 1.235 72 P CA -0.180 62.942 63.100 0.037 0.000 0.772 72 P CB 1.055 32.766 31.700 0.019 0.000 0.871 73 A N 0.000 122.844 122.820 0.041 0.000 2.254 73 A HA 0.000 4.320 4.320 0.000 0.000 0.244 73 A CA 0.000 52.060 52.037 0.038 0.000 0.836 73 A CB 0.000 19.028 19.000 0.046 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486