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 1cma_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRQVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.083 52.037 0.076 0.000 0.836 1 A CB 0.000 19.038 19.000 0.063 0.000 0.831 2 E N -1.609 118.658 120.200 0.111 0.000 1.898 2 E HA -0.012 4.338 4.350 0.000 0.000 0.203 2 E C -0.083 176.606 176.600 0.147 0.000 1.004 2 E CA -0.011 56.444 56.400 0.091 0.000 1.292 2 E CB -0.580 29.159 29.700 0.064 0.000 3.886 2 E HN 0.894 nan 8.360 nan 0.000 0.918 3 W N 3.985 125.276 121.300 -0.015 0.000 2.184 3 W HA 0.428 5.088 4.660 0.000 0.000 0.338 3 W C 1.743 178.257 176.519 -0.008 0.000 1.257 3 W CA 0.903 58.244 57.345 -0.006 0.000 1.243 3 W CB 1.645 31.117 29.460 0.021 0.000 1.122 3 W HN 0.028 nan 8.180 nan 0.000 0.585 4 S N 2.407 117.862 115.700 -0.409 0.000 2.414 4 S HA 0.141 4.611 4.470 0.000 0.000 0.227 4 S C 1.567 175.658 174.600 -0.848 0.000 1.022 4 S CA 1.317 59.229 58.200 -0.480 0.000 0.958 4 S CB -0.373 62.682 63.200 -0.241 0.000 0.797 4 S HN 1.681 nan 8.310 nan 0.000 0.493 5 G N 0.962 108.639 108.800 -1.872 0.000 2.313 5 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 5 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 5 G C -0.212 174.081 174.900 -1.013 0.000 1.023 5 G CA -0.074 43.922 45.100 -1.839 0.000 0.626 5 G HN 0.583 nan 8.290 nan 0.000 0.503 6 E N 1.109 121.057 120.200 -0.421 0.000 2.271 6 E HA 0.267 4.617 4.350 0.000 0.000 0.255 6 E C -0.232 176.858 176.600 0.817 0.000 1.177 6 E CA -0.242 56.380 56.400 0.371 0.000 0.946 6 E CB 0.236 30.191 29.700 0.426 0.000 1.009 6 E HN 0.503 nan 8.360 nan 0.000 0.451 7 Y N 4.036 124.993 120.300 1.095 0.000 2.309 7 Y HA 0.319 4.869 4.550 -0.000 0.000 0.327 7 Y C -0.335 175.842 175.900 0.461 0.000 1.172 7 Y CA -0.335 58.253 58.100 0.813 0.000 1.280 7 Y CB 0.608 39.467 38.460 0.665 0.000 1.234 7 Y HN 0.345 nan 8.280 nan 0.000 0.512 8 I N 4.929 125.328 120.570 -0.286 0.000 2.509 8 I HA 0.210 4.380 4.170 0.000 0.000 0.293 8 I C -0.546 175.173 176.117 -0.665 0.000 1.020 8 I CA -0.818 60.305 61.300 -0.294 0.000 1.088 8 I CB 1.941 39.873 38.000 -0.114 0.000 1.267 8 I HN 0.567 nan 8.210 nan 0.000 0.430 9 S N 6.697 122.222 115.700 -0.291 0.000 2.499 9 S HA 0.429 4.899 4.470 0.000 0.000 0.279 9 S C -1.702 172.753 174.600 -0.243 0.000 1.219 9 S CA -1.299 56.779 58.200 -0.203 0.000 1.062 9 S CB 1.080 64.473 63.200 0.322 0.000 0.978 9 S HN 0.422 nan 8.310 nan 0.000 0.489 10 P HA 0.173 nan 4.420 nan 0.000 0.249 10 P C -0.968 176.014 177.300 -0.530 0.000 1.229 10 P CA 0.417 63.193 63.100 -0.541 0.000 0.788 10 P CB -0.152 31.084 31.700 -0.773 0.000 1.072 11 Y N -0.371 119.919 120.300 -0.017 0.000 2.587 11 Y HA 0.734 5.284 4.550 0.000 0.000 0.337 11 Y C 0.458 176.371 175.900 0.021 0.000 1.065 11 Y CA -2.004 56.089 58.100 -0.012 0.000 1.126 11 Y CB 0.607 39.034 38.460 -0.055 0.000 1.279 11 Y HN -0.201 nan 8.280 nan 0.000 0.489 12 A N 0.114 123.059 122.820 0.210 0.000 2.311 12 A HA 0.593 4.914 4.320 0.000 0.000 0.334 12 A C -0.875 176.788 177.584 0.133 0.000 1.139 12 A CA -1.056 51.054 52.037 0.123 0.000 0.830 12 A CB 0.419 19.469 19.000 0.083 0.000 1.234 12 A HN 0.813 nan 8.150 nan 0.000 0.483 13 E N 1.565 121.811 120.200 0.077 0.000 1.944 13 E HA 0.172 4.522 4.350 0.000 0.000 0.272 13 E C -0.369 176.279 176.600 0.080 0.000 1.195 13 E CA -0.023 56.419 56.400 0.070 0.000 0.926 13 E CB -0.096 29.613 29.700 0.016 0.000 1.051 13 E HN 0.686 nan 8.360 nan 0.000 0.404 14 H N 2.231 121.323 119.070 0.035 0.000 3.163 14 H HA -0.048 4.508 4.556 -0.000 0.000 0.321 14 H C 1.516 176.853 175.328 0.015 0.000 1.006 14 H CA 2.053 58.119 56.048 0.029 0.000 1.344 14 H CB 0.355 30.135 29.762 0.029 0.000 1.272 14 H HN 0.667 nan 8.280 nan 0.000 0.594 15 G N 3.613 111.964 108.800 -0.748 0.000 2.241 15 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 15 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 15 G C 0.599 175.365 174.900 -0.223 0.000 0.998 15 G CA 0.507 45.306 45.100 -0.502 0.000 0.621 15 G HN 0.673 nan 8.290 nan 0.000 0.519 16 K N 0.010 120.323 120.400 -0.146 0.000 2.792 16 K HA 0.345 4.665 4.320 0.000 0.000 0.207 16 K C 1.465 178.036 176.600 -0.047 0.000 1.103 16 K CA -0.288 55.953 56.287 -0.076 0.000 1.048 16 K CB 0.747 33.217 32.500 -0.050 0.000 0.777 16 K HN 0.201 nan 8.250 nan 0.000 0.468 17 K N 0.891 121.261 120.400 -0.050 0.000 2.007 17 K HA -0.074 4.246 4.320 0.000 0.000 0.206 17 K C 1.906 178.499 176.600 -0.012 0.000 1.047 17 K CA 1.697 57.979 56.287 -0.009 0.000 0.937 17 K CB 0.030 32.543 32.500 0.021 0.000 0.718 17 K HN 0.145 nan 8.250 nan 0.000 0.438 18 S N 0.885 116.572 115.700 -0.022 0.000 2.571 18 S HA -0.152 4.318 4.470 0.000 0.000 0.245 18 S C 1.550 176.138 174.600 -0.019 0.000 0.976 18 S CA 1.189 59.379 58.200 -0.017 0.000 0.954 18 S CB -0.119 63.069 63.200 -0.020 0.000 0.756 18 S HN 0.337 nan 8.310 nan 0.000 0.535 19 E N 0.192 120.378 120.200 -0.022 0.000 2.465 19 E HA 0.116 4.466 4.350 0.000 0.000 0.209 19 E C 1.434 178.023 176.600 -0.020 0.000 0.951 19 E CA 0.074 56.461 56.400 -0.022 0.000 0.997 19 E CB 0.235 29.919 29.700 -0.027 0.000 1.025 19 E HN 0.695 nan 8.360 nan 0.000 0.500 20 Q N -0.381 119.409 119.800 -0.016 0.000 2.113 20 Q HA 0.229 4.569 4.340 0.000 0.000 0.225 20 Q C -0.360 175.634 176.000 -0.010 0.000 0.786 20 Q CA -0.157 55.637 55.803 -0.014 0.000 0.989 20 Q CB 2.532 31.264 28.738 -0.010 0.000 1.174 20 Q HN -0.042 nan 8.270 nan 0.000 0.470 21 V N 1.016 120.926 119.914 -0.006 0.000 2.881 21 V HA 0.487 4.607 4.120 0.000 0.000 0.316 21 V C -0.544 175.543 176.094 -0.012 0.000 1.070 21 V CA -0.682 61.616 62.300 -0.004 0.000 0.976 21 V CB 2.186 34.015 31.823 0.011 0.000 1.038 21 V HN 0.007 nan 8.190 nan 0.000 0.446 22 K N 1.568 121.958 120.400 -0.016 0.000 2.502 22 K HA 0.538 4.858 4.320 0.000 0.000 0.257 22 K C -1.279 175.309 176.600 -0.020 0.000 0.938 22 K CA -0.786 55.488 56.287 -0.021 0.000 0.819 22 K CB 1.993 34.475 32.500 -0.030 0.000 1.333 22 K HN 0.580 nan 8.250 nan 0.000 0.434 23 K N 4.753 125.142 120.400 -0.018 0.000 2.293 23 K HA 0.341 4.661 4.320 0.000 0.000 0.267 23 K C -0.134 176.452 176.600 -0.023 0.000 1.010 23 K CA -0.588 55.689 56.287 -0.016 0.000 0.875 23 K CB 0.781 33.276 32.500 -0.009 0.000 1.106 23 K HN 0.555 nan 8.250 nan 0.000 0.450 24 I N -1.033 119.519 120.570 -0.030 0.000 2.947 24 I HA 0.461 4.631 4.170 0.000 0.000 0.314 24 I C -0.384 175.715 176.117 -0.030 0.000 1.028 24 I CA -0.641 60.637 61.300 -0.036 0.000 1.077 24 I CB 2.141 40.109 38.000 -0.053 0.000 1.274 24 I HN 0.226 nan 8.210 nan 0.000 0.485 25 T N 4.285 118.821 114.554 -0.030 0.000 3.149 25 T HA 0.386 4.736 4.350 0.000 0.000 0.373 25 T C -0.081 174.602 174.700 -0.027 0.000 1.364 25 T CA -0.493 61.593 62.100 -0.024 0.000 1.110 25 T CB 0.267 69.124 68.868 -0.019 0.000 1.127 25 T HN 0.594 nan 8.240 nan 0.000 0.576 26 V N 1.273 121.170 119.914 -0.027 0.000 2.607 26 V HA 0.706 4.826 4.120 0.000 0.000 0.289 26 V C -0.018 176.066 176.094 -0.017 0.000 1.053 26 V CA -0.499 61.784 62.300 -0.028 0.000 0.996 26 V CB 1.472 33.277 31.823 -0.031 0.000 0.995 26 V HN 0.618 nan 8.190 nan 0.000 0.476 27 S N 6.488 122.179 115.700 -0.016 0.000 2.422 27 S HA 0.665 5.135 4.470 0.000 0.000 0.308 27 S C -0.362 174.234 174.600 -0.006 0.000 1.097 27 S CA -0.358 57.837 58.200 -0.010 0.000 1.099 27 S CB 0.835 64.029 63.200 -0.009 0.000 0.976 27 S HN 0.981 nan 8.310 nan 0.000 0.471 28 I N 4.147 124.716 120.570 -0.002 0.000 2.466 28 I HA 0.521 4.691 4.170 0.000 0.000 0.289 28 I C -2.573 173.546 176.117 0.004 0.000 1.026 28 I CA -2.586 58.715 61.300 0.002 0.000 1.078 28 I CB 1.914 39.917 38.000 0.004 0.000 1.249 28 I HN 0.361 nan 8.210 nan 0.000 0.429 29 P HA 0.222 nan 4.420 nan 0.000 0.271 29 P C 0.831 178.135 177.300 0.007 0.000 1.216 29 P CA -0.365 62.739 63.100 0.006 0.000 0.776 29 P CB 0.990 32.694 31.700 0.007 0.000 0.881 30 L N 0.975 122.201 121.223 0.006 0.000 1.991 30 L HA -0.286 4.054 4.340 0.000 0.000 0.221 30 L C 2.327 179.202 176.870 0.008 0.000 1.079 30 L CA 1.778 56.622 54.840 0.007 0.000 0.778 30 L CB -0.812 41.251 42.059 0.006 0.000 0.893 30 L HN 0.401 nan 8.230 nan 0.000 0.437 31 K N -0.079 120.326 120.400 0.008 0.000 2.077 31 K HA -0.206 4.114 4.320 0.000 0.000 0.213 31 K C 2.039 178.646 176.600 0.012 0.000 1.051 31 K CA 1.588 57.881 56.287 0.009 0.000 0.929 31 K CB -0.884 31.622 32.500 0.009 0.000 0.715 31 K HN 0.217 nan 8.250 nan 0.000 0.451 32 V N 1.381 121.302 119.914 0.012 0.000 2.379 32 V HA -0.201 3.919 4.120 0.000 0.000 0.245 32 V C 2.379 178.482 176.094 0.016 0.000 1.044 32 V CA 1.168 63.477 62.300 0.015 0.000 1.036 32 V CB -0.436 31.397 31.823 0.016 0.000 0.664 32 V HN 0.165 nan 8.190 nan 0.000 0.453 33 L N 1.039 122.269 121.223 0.013 0.000 2.012 33 L HA -0.209 4.131 4.340 0.000 0.000 0.210 33 L C 2.485 179.364 176.870 0.014 0.000 1.073 33 L CA 2.529 57.377 54.840 0.013 0.000 0.748 33 L CB -0.954 41.112 42.059 0.011 0.000 0.891 33 L HN 0.423 nan 8.230 nan 0.000 0.431 34 K N -0.123 120.284 120.400 0.013 0.000 2.001 34 K HA -0.237 4.083 4.320 0.000 0.000 0.214 34 K C 2.131 178.740 176.600 0.014 0.000 1.050 34 K CA 2.585 58.879 56.287 0.012 0.000 0.934 34 K CB -0.548 31.958 32.500 0.011 0.000 0.718 34 K HN 0.435 nan 8.250 nan 0.000 0.443 35 I N 1.147 121.726 120.570 0.015 0.000 2.151 35 I HA -0.316 3.854 4.170 0.000 0.000 0.243 35 I C 2.603 178.732 176.117 0.020 0.000 1.080 35 I CA 1.215 62.525 61.300 0.017 0.000 1.339 35 I CB -0.410 37.601 38.000 0.018 0.000 1.039 35 I HN 0.338 nan 8.210 nan 0.000 0.409 36 L N 0.329 121.565 121.223 0.022 0.000 2.012 36 L HA -0.222 4.118 4.340 0.000 0.000 0.210 36 L C 2.485 179.370 176.870 0.025 0.000 1.073 36 L CA 2.193 57.048 54.840 0.026 0.000 0.748 36 L CB -0.887 41.188 42.059 0.026 0.000 0.891 36 L HN 0.129 nan 8.230 nan 0.000 0.431 37 T N -0.281 114.286 114.554 0.021 0.000 2.684 37 T HA -0.192 4.158 4.350 0.000 0.000 0.267 37 T C 1.455 176.166 174.700 0.019 0.000 1.036 37 T CA 1.622 63.734 62.100 0.020 0.000 1.148 37 T CB -0.409 68.468 68.868 0.016 0.000 0.863 37 T HN 0.448 nan 8.240 nan 0.000 0.436 38 D N 0.682 121.092 120.400 0.017 0.000 2.108 38 D HA -0.128 4.512 4.640 0.000 0.000 0.190 38 D C 2.128 178.439 176.300 0.018 0.000 0.995 38 D CA 1.516 55.526 54.000 0.016 0.000 0.834 38 D CB -0.572 40.236 40.800 0.014 0.000 0.967 38 D HN 0.477 nan 8.370 nan 0.000 0.446 39 E N 0.688 120.900 120.200 0.021 0.000 2.147 39 E HA -0.270 4.080 4.350 0.000 0.000 0.199 39 E C 2.046 178.663 176.600 0.028 0.000 1.005 39 E CA 1.573 57.987 56.400 0.024 0.000 0.810 39 E CB -0.064 29.653 29.700 0.027 0.000 0.736 39 E HN 0.222 nan 8.360 nan 0.000 0.460 40 R N -0.417 120.101 120.500 0.031 0.000 2.073 40 R HA -0.142 4.198 4.340 0.000 0.000 0.234 40 R C 2.042 178.357 176.300 0.025 0.000 1.134 40 R CA 2.150 58.271 56.100 0.035 0.000 0.952 40 R CB -0.763 29.559 30.300 0.035 0.000 0.850 40 R HN 0.202 nan 8.270 nan 0.000 0.433 41 T N 1.172 115.738 114.554 0.020 0.000 2.699 41 T HA -0.212 4.138 4.350 0.000 0.000 0.268 41 T C 1.784 176.491 174.700 0.012 0.000 1.036 41 T CA 1.747 63.855 62.100 0.014 0.000 1.147 41 T CB -0.367 68.508 68.868 0.012 0.000 0.862 41 T HN 0.406 nan 8.240 nan 0.000 0.446 42 R N 1.108 121.616 120.500 0.014 0.000 2.083 42 R HA -0.094 4.246 4.340 0.000 0.000 0.237 42 R C 2.541 178.848 176.300 0.010 0.000 1.137 42 R CA 1.370 57.477 56.100 0.011 0.000 0.951 42 R CB -0.155 30.152 30.300 0.013 0.000 0.851 42 R HN 0.338 nan 8.270 nan 0.000 0.434 43 R N 0.302 120.812 120.500 0.016 0.000 2.091 43 R HA -0.191 4.149 4.340 0.000 0.000 0.238 43 R C 2.530 178.832 176.300 0.003 0.000 1.136 43 R CA 2.242 58.351 56.100 0.015 0.000 0.959 43 R CB -0.357 29.961 30.300 0.030 0.000 0.856 43 R HN 0.469 nan 8.270 nan 0.000 0.437 44 Q N 0.061 119.863 119.800 0.004 0.000 2.061 44 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 44 Q C 2.276 178.272 176.000 -0.006 0.000 0.984 44 Q CA 1.650 57.450 55.803 -0.004 0.000 0.846 44 Q CB -0.197 28.541 28.738 -0.000 0.000 0.902 44 Q HN 0.137 nan 8.270 nan 0.000 0.421 45 V N 1.664 121.577 119.914 -0.002 0.000 2.214 45 V HA -0.296 3.824 4.120 0.000 0.000 0.247 45 V C 1.033 177.124 176.094 -0.006 0.000 1.051 45 V CA 2.158 64.457 62.300 -0.003 0.000 1.003 45 V CB -0.533 31.291 31.823 0.000 0.000 0.635 45 V HN 0.438 nan 8.190 nan 0.000 0.447 46 N N 0.953 119.650 118.700 -0.005 0.000 2.535 46 N HA 0.003 4.743 4.740 0.000 0.000 0.203 46 N C 0.376 175.877 175.510 -0.014 0.000 1.301 46 N CA 0.135 53.180 53.050 -0.008 0.000 0.859 46 N CB -0.976 37.508 38.487 -0.005 0.000 1.055 46 N HN 0.474 nan 8.380 nan 0.000 0.457 47 N N 0.749 119.439 118.700 -0.016 0.000 2.620 47 N HA -0.206 4.534 4.740 0.000 0.000 0.293 47 N C -1.077 174.411 175.510 -0.037 0.000 1.178 47 N CA 0.648 53.683 53.050 -0.026 0.000 0.750 47 N CB -0.562 37.910 38.487 -0.026 0.000 0.949 47 N HN 0.312 nan 8.380 nan 0.000 0.555 48 L N 1.495 122.693 121.223 -0.042 0.000 2.230 48 L HA 0.605 4.945 4.340 0.000 0.000 0.255 48 L C 0.874 177.681 176.870 -0.105 0.000 1.039 48 L CA -1.129 53.674 54.840 -0.061 0.000 0.846 48 L CB 1.151 43.190 42.059 -0.033 0.000 1.419 48 L HN 0.164 nan 8.230 nan 0.000 0.435 49 R N -1.326 119.062 120.500 -0.186 0.000 2.606 49 R HA 0.413 4.753 4.340 0.000 0.000 0.249 49 R C -0.518 175.626 176.300 -0.260 0.000 1.127 49 R CA -0.886 54.996 56.100 -0.362 0.000 1.133 49 R CB 0.153 30.002 30.300 -0.753 0.000 1.243 49 R HN 0.588 nan 8.270 nan 0.000 0.558 50 H N -1.768 117.272 119.070 -0.051 0.000 2.741 50 H HA -0.161 4.395 4.556 0.000 0.000 0.305 50 H C -0.700 174.656 175.328 0.046 0.000 1.169 50 H CA 0.417 56.473 56.048 0.014 0.000 1.144 50 H CB -1.814 27.979 29.762 0.053 0.000 1.397 50 H HN 0.677 nan 8.280 nan 0.000 0.409 51 A N 1.324 124.200 122.820 0.093 0.000 3.015 51 A HA 0.521 4.841 4.320 0.000 0.000 0.293 51 A C 0.641 178.266 177.584 0.068 0.000 1.572 51 A CA 0.524 52.602 52.037 0.067 0.000 1.274 51 A CB 0.010 19.023 19.000 0.022 0.000 1.156 51 A HN 0.460 nan 8.150 nan 0.000 0.562 52 T N -2.250 112.360 114.554 0.093 0.000 2.942 52 T HA 0.309 4.659 4.350 0.000 0.000 0.327 52 T C 0.375 175.120 174.700 0.075 0.000 1.360 52 T CA -0.854 61.292 62.100 0.077 0.000 1.055 52 T CB 0.906 69.826 68.868 0.087 0.000 1.261 52 T HN 0.141 nan 8.240 nan 0.000 0.485 53 N N 1.565 120.297 118.700 0.054 0.000 2.018 53 N HA -0.131 4.609 4.740 0.000 0.000 0.196 53 N C 2.104 177.643 175.510 0.047 0.000 1.043 53 N CA 2.048 55.125 53.050 0.046 0.000 0.856 53 N CB -0.834 37.673 38.487 0.033 0.000 1.042 53 N HN 0.695 nan 8.380 nan 0.000 0.423 54 S N 1.131 116.858 115.700 0.045 0.000 2.380 54 S HA -0.186 4.284 4.470 0.000 0.000 0.229 54 S C 1.709 176.338 174.600 0.048 0.000 1.043 54 S CA 1.292 59.515 58.200 0.037 0.000 1.038 54 S CB -0.444 62.778 63.200 0.037 0.000 0.872 54 S HN 0.461 nan 8.310 nan 0.000 0.456 55 E N 1.166 121.416 120.200 0.084 0.000 2.051 55 E HA -0.094 4.256 4.350 0.000 0.000 0.192 55 E C 2.145 178.787 176.600 0.071 0.000 0.991 55 E CA 1.031 57.496 56.400 0.109 0.000 0.799 55 E CB -0.427 29.405 29.700 0.221 0.000 0.748 55 E HN 0.441 nan 8.360 nan 0.000 0.449 56 L N 0.826 122.097 121.223 0.081 0.000 1.989 56 L HA -0.230 4.110 4.340 0.000 0.000 0.211 56 L C 2.620 179.520 176.870 0.050 0.000 1.071 56 L CA 1.081 55.960 54.840 0.066 0.000 0.749 56 L CB -0.584 41.513 42.059 0.063 0.000 0.890 56 L HN 0.160 nan 8.230 nan 0.000 0.431 57 L N -0.764 120.486 121.223 0.045 0.000 2.013 57 L HA -0.300 4.040 4.340 0.000 0.000 0.212 57 L C 2.797 179.701 176.870 0.057 0.000 1.073 57 L CA 1.547 56.414 54.840 0.046 0.000 0.753 57 L CB -0.769 41.305 42.059 0.024 0.000 0.890 57 L HN 0.462 nan 8.230 nan 0.000 0.432 58 C N -0.326 118.986 119.300 0.021 0.000 2.429 58 C HA -0.132 4.328 4.460 0.000 0.000 0.277 58 C C 2.598 177.580 174.990 -0.013 0.000 1.262 58 C CA 0.499 59.519 59.018 0.003 0.000 1.733 58 C CB -0.898 26.800 27.740 -0.071 0.000 2.010 58 C HN 0.520 nan 8.230 nan 0.000 0.483 59 E N 1.311 121.478 120.200 -0.055 0.000 2.051 59 E HA -0.182 4.168 4.350 0.000 0.000 0.192 59 E C 2.424 179.030 176.600 0.011 0.000 0.991 59 E CA 1.428 57.781 56.400 -0.078 0.000 0.799 59 E CB -0.306 29.371 29.700 -0.038 0.000 0.748 59 E HN 0.681 nan 8.360 nan 0.000 0.449 60 A N 1.344 124.203 122.820 0.065 0.000 1.865 60 A HA -0.217 4.103 4.320 0.000 0.000 0.217 60 A C 2.020 179.677 177.584 0.122 0.000 1.191 60 A CA 1.361 53.469 52.037 0.118 0.000 0.623 60 A CB -0.885 18.183 19.000 0.113 0.000 0.826 60 A HN 0.320 nan 8.150 nan 0.000 0.444 61 F N 0.772 120.722 119.950 0.000 0.000 2.043 61 F HA -0.235 4.292 4.527 0.000 0.000 0.297 61 F C 2.006 177.814 175.800 0.014 0.000 1.118 61 F CA 2.066 60.061 58.000 -0.008 0.000 1.202 61 F CB -0.573 38.397 39.000 -0.050 0.000 0.965 61 F HN 0.158 nan 8.300 nan 0.000 0.482 62 L N -0.594 120.532 121.223 -0.162 0.000 2.042 62 L HA -0.286 4.054 4.340 0.000 0.000 0.210 62 L C 2.610 179.370 176.870 -0.183 0.000 1.076 62 L CA 1.807 56.508 54.840 -0.230 0.000 0.749 62 L CB -1.188 40.790 42.059 -0.135 0.000 0.893 62 L HN 0.315 nan 8.230 nan 0.000 0.432 63 H N 0.325 119.270 119.070 -0.208 0.000 2.319 63 H HA -0.169 4.387 4.556 0.000 0.000 0.299 63 H C 2.073 177.291 175.328 -0.183 0.000 1.092 63 H CA 1.710 57.640 56.048 -0.197 0.000 1.302 63 H CB -0.111 29.568 29.762 -0.138 0.000 1.373 63 H HN 0.264 nan 8.280 nan 0.000 0.497 64 A N -0.113 122.441 122.820 -0.444 0.000 1.877 64 A HA -0.108 4.212 4.320 0.000 0.000 0.216 64 A C 2.493 179.870 177.584 -0.346 0.000 1.186 64 A CA 1.490 53.257 52.037 -0.450 0.000 0.620 64 A CB -1.275 17.582 19.000 -0.237 0.000 0.822 64 A HN 0.533 nan 8.150 nan 0.000 0.443 65 F N 1.418 121.022 119.950 -0.577 0.000 2.053 65 F HA -0.145 4.382 4.527 0.000 0.000 0.292 65 F C 2.885 178.524 175.800 -0.268 0.000 1.125 65 F CA 2.631 60.337 58.000 -0.491 0.000 1.193 65 F CB -0.586 37.911 39.000 -0.839 0.000 0.996 65 F HN 0.324 nan 8.300 nan 0.000 0.470 66 T N -2.717 111.806 114.554 -0.053 0.000 2.770 66 T HA 0.242 4.592 4.350 0.000 0.000 0.263 66 T C 1.838 176.532 174.700 -0.011 0.000 1.039 66 T CA 1.303 63.408 62.100 0.009 0.000 1.142 66 T CB -0.418 68.556 68.868 0.177 0.000 0.868 66 T HN 0.700 nan 8.240 nan 0.000 0.435 67 G N 0.684 109.405 108.800 -0.132 0.000 2.380 67 G HA2 -0.199 3.761 3.960 0.000 0.000 0.197 67 G HA3 -0.199 3.761 3.960 0.000 0.000 0.197 67 G C 0.067 174.790 174.900 -0.295 0.000 1.001 67 G CA 0.185 45.205 45.100 -0.132 0.000 0.668 67 G HN 0.924 nan 8.290 nan 0.000 0.483 68 Q N 2.063 121.431 119.800 -0.719 0.000 2.375 68 Q HA 0.162 4.502 4.340 0.000 0.000 0.344 68 Q C -2.212 173.466 176.000 -0.537 0.000 1.169 68 Q CA 0.250 55.334 55.803 -1.198 0.000 1.035 68 Q CB 0.502 28.803 28.738 -0.728 0.000 1.222 68 Q HN 0.326 nan 8.270 nan 0.000 0.412 69 P HA 0.207 nan 4.420 nan 0.000 0.281 69 P C -0.786 176.359 177.300 -0.259 0.000 1.249 69 P CA -0.211 62.681 63.100 -0.346 0.000 0.810 69 P CB 0.610 32.149 31.700 -0.268 0.000 1.008 70 L N 2.750 123.785 121.223 -0.313 0.000 2.421 70 L HA 0.482 4.822 4.340 0.000 0.000 0.263 70 L C -1.809 175.006 176.870 -0.091 0.000 1.122 70 L CA -1.933 52.780 54.840 -0.211 0.000 0.804 70 L CB 0.166 42.055 42.059 -0.283 0.000 1.150 70 L HN 0.285 nan 8.230 nan 0.000 0.457 71 P HA 0.214 nan 4.420 nan 0.000 0.285 71 P C -1.727 175.581 177.300 0.014 0.000 1.259 71 P CA -0.565 62.556 63.100 0.034 0.000 0.794 71 P CB 0.846 32.619 31.700 0.122 0.000 0.940 72 D N 0.178 120.583 120.400 0.009 0.000 2.268 72 D HA 0.137 4.777 4.640 0.000 0.000 0.249 72 D C 0.439 176.747 176.300 0.014 0.000 1.008 72 D CA -0.577 53.425 54.000 0.003 0.000 0.939 72 D CB 0.304 41.099 40.800 -0.008 0.000 1.170 72 D HN 0.051 nan 8.370 nan 0.000 0.468 73 D N 0.525 120.931 120.400 0.010 0.000 2.248 73 D HA -0.292 4.348 4.640 0.000 0.000 0.191 73 D C 1.901 178.204 176.300 0.005 0.000 1.013 73 D CA 2.759 56.764 54.000 0.008 0.000 0.883 73 D CB -0.315 40.487 40.800 0.003 0.000 0.915 73 D HN 0.569 nan 8.370 nan 0.000 0.448 74 A N 0.535 123.357 122.820 0.003 0.000 1.855 74 A HA -0.192 4.128 4.320 0.000 0.000 0.215 74 A C 1.865 179.451 177.584 0.003 0.000 1.191 74 A CA 1.712 53.749 52.037 0.000 0.000 0.613 74 A CB -0.527 18.472 19.000 -0.001 0.000 0.829 74 A HN 0.126 nan 8.150 nan 0.000 0.442 75 D N -0.333 120.075 120.400 0.012 0.000 2.311 75 D HA -0.102 4.538 4.640 0.000 0.000 0.212 75 D C 1.585 177.904 176.300 0.031 0.000 0.972 75 D CA 1.000 55.014 54.000 0.023 0.000 0.887 75 D CB -0.033 40.790 40.800 0.038 0.000 0.915 75 D HN 0.458 nan 8.370 nan 0.000 0.497 76 L N 0.099 121.335 121.223 0.022 0.000 2.513 76 L HA 0.086 4.426 4.340 0.000 0.000 0.222 76 L C 0.830 177.667 176.870 -0.055 0.000 1.096 76 L CA -0.116 54.722 54.840 -0.004 0.000 0.857 76 L CB 0.234 42.304 42.059 0.019 0.000 1.026 76 L HN -0.233 nan 8.230 nan 0.000 0.469 77 R N 1.621 122.101 120.500 -0.035 0.000 2.500 77 R HA -0.120 4.220 4.340 0.000 0.000 0.281 77 R C 1.027 177.292 176.300 -0.060 0.000 0.953 77 R CA 0.207 56.282 56.100 -0.042 0.000 1.108 77 R CB 0.225 30.510 30.300 -0.026 0.000 0.901 77 R HN 0.257 nan 8.270 nan 0.000 0.410 78 K N 2.985 123.344 120.400 -0.068 0.000 2.113 78 K HA -0.247 4.073 4.320 0.000 0.000 0.208 78 K C 1.530 178.096 176.600 -0.057 0.000 1.047 78 K CA 1.840 58.080 56.287 -0.078 0.000 0.928 78 K CB 0.029 32.485 32.500 -0.073 0.000 0.716 78 K HN 0.503 nan 8.250 nan 0.000 0.446 79 E N 0.938 121.114 120.200 -0.040 0.000 2.049 79 E HA -0.152 4.198 4.350 0.000 0.000 0.198 79 E C 0.817 177.403 176.600 -0.024 0.000 1.007 79 E CA 0.800 57.183 56.400 -0.027 0.000 0.809 79 E CB -0.100 29.588 29.700 -0.020 0.000 0.749 79 E HN 0.135 nan 8.360 nan 0.000 0.450 80 R N 1.607 122.093 120.500 -0.023 0.000 2.488 80 R HA -0.002 4.338 4.340 0.000 0.000 0.317 80 R C -0.282 176.009 176.300 -0.015 0.000 0.941 80 R CA 0.054 56.145 56.100 -0.015 0.000 1.076 80 R CB 0.237 30.529 30.300 -0.014 0.000 0.917 80 R HN 0.004 nan 8.270 nan 0.000 0.407 81 S N 2.989 118.689 115.700 -0.000 0.000 2.558 81 S HA -0.098 4.372 4.470 0.000 0.000 0.288 81 S C -0.126 174.489 174.600 0.025 0.000 1.318 81 S CA -0.455 57.751 58.200 0.010 0.000 1.056 81 S CB 0.535 63.749 63.200 0.024 0.000 0.853 81 S HN 0.651 nan 8.310 nan 0.000 0.505 82 D N 3.482 123.899 120.400 0.029 0.000 2.402 82 D HA 0.113 4.753 4.640 0.000 0.000 0.268 82 D C 0.374 176.757 176.300 0.138 0.000 1.294 82 D CA 0.856 54.895 54.000 0.066 0.000 0.945 82 D CB 0.020 40.855 40.800 0.058 0.000 1.112 82 D HN 0.648 nan 8.370 nan 0.000 0.517 83 E N 1.998 122.282 120.200 0.140 0.000 2.359 83 E HA 0.422 4.772 4.350 0.000 0.000 0.223 83 E C -0.089 176.554 176.600 0.071 0.000 0.877 83 E CA -0.976 55.510 56.400 0.145 0.000 0.887 83 E CB 0.644 30.383 29.700 0.065 0.000 1.890 83 E HN 0.236 nan 8.360 nan 0.000 0.419 84 I N 2.650 123.134 120.570 -0.143 0.000 2.532 84 I HA 0.242 4.412 4.170 0.000 0.000 0.292 84 I C -2.148 173.862 176.117 -0.178 0.000 1.014 84 I CA -2.047 59.013 61.300 -0.400 0.000 1.340 84 I CB 0.799 38.413 38.000 -0.644 0.000 1.422 84 I HN 0.178 nan 8.210 nan 0.000 0.528 85 P HA 0.095 nan 4.420 nan 0.000 0.272 85 P C 0.182 177.450 177.300 -0.054 0.000 1.230 85 P CA -0.191 62.882 63.100 -0.046 0.000 0.788 85 P CB 0.673 32.364 31.700 -0.014 0.000 0.949 86 E N 0.993 121.178 120.200 -0.025 0.000 2.033 86 E HA -0.263 4.087 4.350 0.000 0.000 0.199 86 E C 2.032 178.628 176.600 -0.006 0.000 1.011 86 E CA 1.946 58.336 56.400 -0.017 0.000 0.815 86 E CB -0.553 29.141 29.700 -0.009 0.000 0.755 86 E HN 0.517 nan 8.360 nan 0.000 0.451 87 A N 1.452 124.272 122.820 -0.001 0.000 1.892 87 A HA -0.248 4.072 4.320 0.000 0.000 0.218 87 A C 2.413 180.041 177.584 0.073 0.000 1.188 87 A CA 2.212 54.262 52.037 0.022 0.000 0.631 87 A CB -0.938 18.066 19.000 0.006 0.000 0.822 87 A HN 0.348 nan 8.150 nan 0.000 0.447 88 A N -0.293 122.564 122.820 0.062 0.000 1.892 88 A HA -0.259 4.061 4.320 0.000 0.000 0.218 88 A C 2.102 179.811 177.584 0.209 0.000 1.188 88 A CA 2.188 54.349 52.037 0.206 0.000 0.631 88 A CB -0.586 18.451 19.000 0.062 0.000 0.822 88 A HN 0.580 nan 8.150 nan 0.000 0.447 89 K N -0.734 119.691 120.400 0.042 0.000 2.044 89 K HA -0.231 4.089 4.320 0.000 0.000 0.210 89 K C 2.126 178.721 176.600 -0.008 0.000 1.049 89 K CA 1.837 58.115 56.287 -0.014 0.000 0.927 89 K CB -0.200 32.278 32.500 -0.036 0.000 0.713 89 K HN 0.679 nan 8.250 nan 0.000 0.443 90 E N 0.678 120.889 120.200 0.019 0.000 2.033 90 E HA -0.218 4.132 4.350 0.000 0.000 0.199 90 E C 1.918 178.521 176.600 0.006 0.000 1.011 90 E CA 1.635 58.042 56.400 0.012 0.000 0.815 90 E CB -0.066 29.649 29.700 0.025 0.000 0.755 90 E HN 0.214 nan 8.360 nan 0.000 0.451 91 I N 0.196 120.804 120.570 0.064 0.000 2.226 91 I HA -0.312 3.858 4.170 0.000 0.000 0.245 91 I C 2.412 178.451 176.117 -0.130 0.000 1.100 91 I CA 1.085 62.404 61.300 0.032 0.000 1.374 91 I CB -0.195 37.929 38.000 0.208 0.000 1.057 91 I HN 0.216 nan 8.210 nan 0.000 0.413 92 M N -0.210 119.291 119.600 -0.164 0.000 2.086 92 M HA -0.191 4.289 4.480 0.000 0.000 0.261 92 M C 2.495 178.644 176.300 -0.253 0.000 1.067 92 M CA 1.822 56.923 55.300 -0.332 0.000 1.116 92 M CB -0.567 31.831 32.600 -0.337 0.000 1.348 92 M HN 0.056 nan 8.290 nan 0.000 0.407 93 R N 0.503 120.907 120.500 -0.159 0.000 2.103 93 R HA -0.171 4.169 4.340 0.000 0.000 0.242 93 R C 2.070 178.303 176.300 -0.111 0.000 1.142 93 R CA 1.756 57.784 56.100 -0.121 0.000 0.960 93 R CB -0.513 29.741 30.300 -0.076 0.000 0.858 93 R HN 0.515 nan 8.270 nan 0.000 0.439 94 E N 0.372 120.513 120.200 -0.099 0.000 2.097 94 E HA -0.192 4.158 4.350 0.000 0.000 0.196 94 E C 1.489 178.026 176.600 -0.105 0.000 1.000 94 E CA 1.304 57.653 56.400 -0.084 0.000 0.804 94 E CB -0.067 29.593 29.700 -0.067 0.000 0.740 94 E HN 0.331 nan 8.360 nan 0.000 0.454 95 M N 0.130 119.640 119.600 -0.150 0.000 2.654 95 M HA 0.121 4.601 4.480 0.000 0.000 0.217 95 M C 0.393 176.595 176.300 -0.162 0.000 1.183 95 M CA 0.127 55.329 55.300 -0.164 0.000 0.991 95 M CB 0.326 32.792 32.600 -0.224 0.000 1.749 95 M HN 0.120 nan 8.290 nan 0.000 0.475 96 G N 2.442 111.160 108.800 -0.138 0.000 2.381 96 G HA2 -0.236 3.724 3.960 0.000 0.000 0.281 96 G HA3 -0.236 3.724 3.960 0.000 0.000 0.281 96 G C -0.607 174.197 174.900 -0.161 0.000 0.984 96 G CA -0.121 44.907 45.100 -0.121 0.000 1.339 96 G HN 0.549 nan 8.290 nan 0.000 0.485 97 I N 1.039 121.488 120.570 -0.202 0.000 2.500 97 I HA 0.208 4.378 4.170 0.000 0.000 0.286 97 I C -0.008 175.987 176.117 -0.204 0.000 1.063 97 I CA -0.888 60.242 61.300 -0.282 0.000 1.062 97 I CB 1.621 39.315 38.000 -0.510 0.000 1.223 97 I HN 0.267 nan 8.210 nan 0.000 0.435 98 N N 8.628 127.263 118.700 -0.109 0.000 2.406 98 N HA 0.131 4.871 4.740 0.000 0.000 0.265 98 N C -1.786 173.731 175.510 0.011 0.000 1.203 98 N CA -1.240 51.793 53.050 -0.028 0.000 0.945 98 N CB 1.418 39.923 38.487 0.029 0.000 1.165 98 N HN 0.293 nan 8.380 nan 0.000 0.485 99 P HA -0.093 nan 4.420 nan 0.000 0.217 99 P C 0.554 177.933 177.300 0.132 0.000 1.150 99 P CA 1.136 64.250 63.100 0.023 0.000 0.832 99 P CB 0.392 32.069 31.700 -0.038 0.000 0.787 100 E N -1.157 119.101 120.200 0.098 0.000 2.516 100 E HA -0.025 4.325 4.350 0.000 0.000 0.199 100 E C 1.167 177.865 176.600 0.163 0.000 1.069 100 E CA 0.899 57.371 56.400 0.120 0.000 0.876 100 E CB -0.606 29.138 29.700 0.074 0.000 0.843 100 E HN 0.262 nan 8.360 nan 0.000 0.530 101 T N -0.699 113.978 114.554 0.204 0.000 2.969 101 T HA 0.003 4.353 4.350 0.000 0.000 0.250 101 T C 0.137 175.063 174.700 0.377 0.000 1.021 101 T CA -0.460 61.779 62.100 0.232 0.000 1.003 101 T CB 0.049 69.028 68.868 0.185 0.000 1.040 101 T HN 0.292 nan 8.240 nan 0.000 0.492 102 W N 6.129 127.503 121.300 0.124 0.000 2.873 102 W HA -0.019 4.641 4.660 0.000 0.000 0.393 102 W C 0.245 176.973 176.519 0.348 0.000 1.283 102 W CA -0.588 56.864 57.345 0.177 0.000 1.348 102 W CB 0.304 29.825 29.460 0.103 0.000 1.475 102 W HN 0.276 nan 8.180 nan 0.000 0.572 103 E N 6.363 126.611 120.200 0.080 0.000 2.384 103 E HA 0.025 4.375 4.350 0.000 0.000 0.266 103 E C -0.975 175.539 176.600 -0.142 0.000 1.012 103 E CA 0.187 56.567 56.400 -0.034 0.000 0.901 103 E CB 0.751 30.389 29.700 -0.103 0.000 0.967 103 E HN 0.477 nan 8.360 nan 0.000 0.435 104 Y N 0.000 120.185 120.300 -0.192 0.000 2.660 104 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 104 Y CA 0.000 57.997 58.100 -0.172 0.000 1.940 104 Y CB 0.000 38.445 38.460 -0.024 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758