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 3ogy_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 1.614 121.535 119.914 0.012 0.000 3.003 2 V HA 0.644 4.764 4.120 -0.000 0.000 0.305 2 V C -0.346 175.736 176.094 -0.019 0.000 1.078 2 V CA 0.274 62.564 62.300 -0.016 0.000 1.083 2 V CB 1.133 32.946 31.823 -0.017 0.000 1.039 2 V HN 0.936 nan 8.190 nan 0.000 0.481 3 K N 3.613 123.980 120.400 -0.055 0.000 2.499 3 K HA 0.610 4.930 4.320 -0.000 0.000 0.277 3 K C -1.927 174.635 176.600 -0.064 0.000 1.025 3 K CA -0.857 55.410 56.287 -0.032 0.000 0.900 3 K CB 2.125 34.619 32.500 -0.010 0.000 1.494 3 K HN 0.530 nan 8.250 nan 0.000 0.442 4 I N 2.069 122.627 120.570 -0.019 0.000 2.418 4 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 4 I C -0.280 175.843 176.117 0.011 0.000 1.008 4 I CA -0.279 61.010 61.300 -0.018 0.000 1.104 4 I CB 1.527 39.539 38.000 0.020 0.000 1.264 4 I HN 0.591 nan 8.210 nan 0.000 0.438 5 R N 4.040 124.548 120.500 0.014 0.000 2.826 5 R HA 0.669 5.009 4.340 -0.000 0.000 0.269 5 R C -1.882 174.464 176.300 0.077 0.000 1.031 5 R CA -1.069 55.056 56.100 0.042 0.000 0.900 5 R CB 0.787 31.110 30.300 0.039 0.000 1.318 5 R HN 0.186 nan 8.270 nan 0.000 0.447 6 L N 1.587 122.877 121.223 0.112 0.000 2.259 6 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 6 L C -0.381 176.642 176.870 0.254 0.000 1.051 6 L CA -0.182 54.783 54.840 0.208 0.000 0.824 6 L CB 1.117 43.288 42.059 0.185 0.000 1.206 6 L HN 0.796 nan 8.230 nan 0.000 0.429 7 A N 5.438 128.419 122.820 0.269 0.000 2.343 7 A HA 0.418 4.738 4.320 -0.000 0.000 0.305 7 A C 0.515 178.208 177.584 0.183 0.000 1.308 7 A CA -0.507 51.665 52.037 0.225 0.000 0.949 7 A CB -0.024 19.203 19.000 0.378 0.000 1.148 7 A HN 0.685 nan 8.150 nan 0.000 0.545 8 R N 1.781 122.210 120.500 -0.119 0.000 2.679 8 R HA 0.544 4.884 4.340 -0.000 0.000 0.269 8 R C -1.262 174.675 176.300 -0.606 0.000 1.076 8 R CA 0.505 56.403 56.100 -0.337 0.000 1.160 8 R CB 0.311 30.367 30.300 -0.407 0.000 1.054 8 R HN 0.600 nan 8.270 nan 0.000 0.507 9 F N -0.865 118.981 119.950 -0.174 0.000 2.789 9 F HA 0.429 4.956 4.527 -0.000 0.000 0.319 9 F C 0.382 176.142 175.800 -0.067 0.000 1.168 9 F CA 0.153 58.105 58.000 -0.080 0.000 0.934 9 F CB 1.386 40.368 39.000 -0.029 0.000 1.375 9 F HN 0.831 nan 8.300 nan 0.000 0.480 10 G N 1.043 109.928 108.800 0.142 0.000 2.825 10 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.684 10 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.684 10 G C -0.419 174.496 174.900 0.025 0.000 1.528 10 G CA -0.648 44.472 45.100 0.033 0.000 0.963 10 G HN 0.834 nan 8.290 nan 0.000 0.577 11 S N 0.304 116.014 115.700 0.016 0.000 2.540 11 S HA 0.074 4.544 4.470 -0.000 0.000 0.272 11 S C 1.085 175.676 174.600 -0.015 0.000 1.357 11 S CA 0.712 58.914 58.200 0.002 0.000 1.011 11 S CB 0.446 63.659 63.200 0.021 0.000 0.852 11 S HN 0.854 nan 8.310 nan 0.000 0.535 12 K N 0.935 121.297 120.400 -0.064 0.000 2.451 12 K HA -0.073 4.247 4.320 -0.000 0.000 0.280 12 K C -0.135 176.408 176.600 -0.096 0.000 1.020 12 K CA 0.099 56.285 56.287 -0.168 0.000 1.008 12 K CB -0.039 32.303 32.500 -0.263 0.000 0.917 12 K HN 0.734 nan 8.250 nan 0.000 0.478 13 H N 0.703 119.775 119.070 0.004 0.000 3.237 13 H HA -0.180 4.376 4.556 -0.000 0.000 0.231 13 H C -0.620 174.720 175.328 0.021 0.000 1.148 13 H CA 0.989 57.043 56.048 0.011 0.000 1.155 13 H CB -1.382 28.386 29.762 0.011 0.000 1.210 13 H HN 0.658 nan 8.280 nan 0.000 0.317 14 N N 0.535 119.308 118.700 0.121 0.000 2.642 14 N HA 0.190 4.930 4.740 -0.000 0.000 0.308 14 N C -2.812 172.787 175.510 0.149 0.000 1.914 14 N CA -1.576 51.558 53.050 0.141 0.000 0.893 14 N CB 0.769 39.361 38.487 0.175 0.000 1.322 14 N HN 0.043 nan 8.380 nan 0.000 0.490 15 P HA 0.003 nan 4.420 nan 0.000 0.267 15 P C -0.581 176.603 177.300 -0.194 0.000 1.195 15 P CA 0.790 63.798 63.100 -0.154 0.000 0.773 15 P CB 0.370 32.020 31.700 -0.083 0.000 0.837 16 H N -0.847 118.060 119.070 -0.271 0.000 3.681 16 H HA 0.178 4.734 4.556 -0.000 0.000 0.204 16 H C -0.508 174.855 175.328 0.059 0.000 1.268 16 H CA -0.288 55.738 56.048 -0.037 0.000 1.259 16 H CB -0.888 28.892 29.762 0.030 0.000 2.725 16 H HN 0.285 nan 8.280 nan 0.000 0.526 17 Y N 0.554 120.938 120.300 0.140 0.000 2.844 17 Y HA -0.031 4.519 4.550 -0.000 0.000 0.350 17 Y C 1.058 177.120 175.900 0.271 0.000 1.277 17 Y CA 0.599 58.826 58.100 0.212 0.000 1.478 17 Y CB 0.431 38.941 38.460 0.083 0.000 1.346 17 Y HN 0.253 nan 8.280 nan 0.000 0.660 18 R N 1.622 122.393 120.500 0.451 0.000 2.575 18 R HA 0.413 4.753 4.340 -0.000 0.000 0.293 18 R C -1.611 174.789 176.300 0.167 0.000 0.983 18 R CA -0.894 55.356 56.100 0.249 0.000 0.887 18 R CB 0.893 31.256 30.300 0.105 0.000 1.184 18 R HN 0.514 nan 8.270 nan 0.000 0.445 19 I N 5.285 125.915 120.570 0.101 0.000 2.329 19 I HA 0.160 4.330 4.170 -0.000 0.000 0.295 19 I C 0.051 176.128 176.117 -0.067 0.000 1.109 19 I CA 0.176 61.500 61.300 0.041 0.000 1.297 19 I CB 0.350 38.368 38.000 0.030 0.000 1.433 19 I HN 0.273 nan 8.210 nan 0.000 0.509 20 V N 7.771 127.629 119.914 -0.093 0.000 3.078 20 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 20 V C -0.805 175.203 176.094 -0.143 0.000 1.138 20 V CA -0.697 61.481 62.300 -0.203 0.000 1.007 20 V CB 3.027 34.590 31.823 -0.434 0.000 1.045 20 V HN 0.384 nan 8.190 nan 0.000 0.432 21 V N 2.516 122.298 119.914 -0.219 0.000 2.394 21 V HA 0.995 5.115 4.120 -0.000 0.000 0.282 21 V C -0.188 175.770 176.094 -0.227 0.000 1.031 21 V CA 0.448 62.558 62.300 -0.317 0.000 0.881 21 V CB 0.675 32.035 31.823 -0.772 0.000 0.982 21 V HN 1.212 nan 8.190 nan 0.000 0.451 22 T N 0.174 114.640 114.554 -0.147 0.000 2.731 22 T HA 0.423 4.773 4.350 -0.000 0.000 0.300 22 T C -1.035 173.629 174.700 -0.061 0.000 1.283 22 T CA -0.614 61.443 62.100 -0.072 0.000 1.005 22 T CB 1.834 70.706 68.868 0.007 0.000 1.420 22 T HN 0.819 nan 8.240 nan 0.000 0.503 23 D N 0.178 120.561 120.400 -0.028 0.000 2.277 23 D HA 0.380 5.020 4.640 -0.000 0.000 0.249 23 D C 1.603 177.901 176.300 -0.003 0.000 1.134 23 D CA 0.074 54.066 54.000 -0.013 0.000 0.863 23 D CB 1.667 42.466 40.800 -0.003 0.000 1.143 23 D HN 0.778 nan 8.370 nan 0.000 0.458 24 A N 5.010 127.829 122.820 -0.001 0.000 2.117 24 A HA -0.256 4.064 4.320 -0.000 0.000 0.224 24 A C 1.762 179.350 177.584 0.007 0.000 1.167 24 A CA 1.486 53.526 52.037 0.005 0.000 0.664 24 A CB -0.239 18.765 19.000 0.007 0.000 0.811 24 A HN 0.717 nan 8.150 nan 0.000 0.470 25 R N -1.341 119.162 120.500 0.006 0.000 2.359 25 R HA 0.166 4.506 4.340 -0.000 0.000 0.231 25 R C 0.335 176.639 176.300 0.006 0.000 0.913 25 R CA -0.458 55.646 56.100 0.006 0.000 1.075 25 R CB 0.238 30.541 30.300 0.006 0.000 1.087 25 R HN 0.245 nan 8.270 nan 0.000 0.515 26 R N 2.733 123.238 120.500 0.009 0.000 2.707 26 R HA 0.062 4.402 4.340 -0.000 0.000 0.270 26 R C 0.233 176.539 176.300 0.011 0.000 1.083 26 R CA 0.140 56.246 56.100 0.011 0.000 1.182 26 R CB 0.518 30.830 30.300 0.020 0.000 1.084 26 R HN 0.154 nan 8.270 nan 0.000 0.528 27 K N 1.697 122.101 120.400 0.007 0.000 2.234 27 K HA 0.144 4.464 4.320 -0.000 0.000 0.282 27 K C 0.790 177.392 176.600 0.003 0.000 1.039 27 K CA -0.519 55.768 56.287 0.001 0.000 0.928 27 K CB 1.548 34.043 32.500 -0.009 0.000 1.039 27 K HN 0.483 nan 8.250 nan 0.000 0.470 28 R N 1.869 122.369 120.500 -0.000 0.000 2.344 28 R HA -0.266 4.074 4.340 -0.000 0.000 0.216 28 R C 0.190 176.485 176.300 -0.008 0.000 1.089 28 R CA 2.727 58.828 56.100 0.001 0.000 0.804 28 R CB -0.477 29.813 30.300 -0.015 0.000 0.929 28 R HN 0.807 nan 8.270 nan 0.000 0.393 29 D N 0.413 120.768 120.400 -0.076 0.000 2.826 29 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 29 D C 0.401 176.683 176.300 -0.030 0.000 1.238 29 D CA 0.826 54.741 54.000 -0.142 0.000 0.894 29 D CB -0.150 40.466 40.800 -0.307 0.000 1.100 29 D HN 0.486 nan 8.370 nan 0.000 0.453 30 G N 0.152 108.971 108.800 0.033 0.000 2.624 30 G HA2 0.097 4.057 3.960 -0.000 0.000 0.217 30 G HA3 0.097 4.057 3.960 -0.000 0.000 0.217 30 G C -0.028 174.896 174.900 0.040 0.000 1.506 30 G CA -0.611 44.506 45.100 0.029 0.000 1.072 30 G HN 0.180 nan 8.290 nan 0.000 0.568 31 K N -0.018 120.385 120.400 0.005 0.000 2.227 31 K HA 0.384 4.704 4.320 -0.000 0.000 0.280 31 K C -1.136 175.468 176.600 0.008 0.000 1.041 31 K CA -0.588 55.664 56.287 -0.058 0.000 0.905 31 K CB 0.569 33.032 32.500 -0.063 0.000 1.068 31 K HN 0.545 nan 8.250 nan 0.000 0.470 32 Y N 3.580 123.895 120.300 0.025 0.000 2.360 32 Y HA 0.310 4.860 4.550 -0.000 0.000 0.337 32 Y C 0.723 176.610 175.900 -0.022 0.000 1.039 32 Y CA -1.476 56.625 58.100 0.002 0.000 1.109 32 Y CB 0.692 39.171 38.460 0.033 0.000 1.201 32 Y HN 0.358 nan 8.280 nan 0.000 0.458 33 I N 1.301 121.961 120.570 0.150 0.000 2.127 33 I HA -0.144 4.026 4.170 -0.000 0.000 0.241 33 I C 0.782 176.991 176.117 0.153 0.000 1.075 33 I CA 1.401 62.733 61.300 0.054 0.000 1.334 33 I CB -0.858 37.054 38.000 -0.146 0.000 1.040 33 I HN 0.900 nan 8.210 nan 0.000 0.405 34 E N 0.607 120.891 120.200 0.141 0.000 2.354 34 E HA 0.174 4.524 4.350 -0.000 0.000 0.283 34 E C -0.906 175.718 176.600 0.039 0.000 0.938 34 E CA -0.629 55.889 56.400 0.198 0.000 0.777 34 E CB 2.088 31.954 29.700 0.276 0.000 1.222 34 E HN 0.065 nan 8.360 nan 0.000 0.423 35 K N 5.070 125.475 120.400 0.008 0.000 2.276 35 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 35 K C 0.478 177.069 176.600 -0.016 0.000 1.044 35 K CA -0.202 55.966 56.287 -0.198 0.000 0.944 35 K CB 0.414 32.768 32.500 -0.244 0.000 1.012 35 K HN 0.591 nan 8.250 nan 0.000 0.472 36 I N 0.506 121.062 120.570 -0.024 0.000 3.376 36 I HA 0.471 4.641 4.170 -0.000 0.000 0.326 36 I C -0.035 176.082 176.117 -0.000 0.000 1.538 36 I CA -0.578 60.742 61.300 0.034 0.000 0.989 36 I CB 0.904 38.961 38.000 0.094 0.000 1.413 36 I HN 0.749 nan 8.210 nan 0.000 0.547 37 G N 1.403 110.208 108.800 0.009 0.000 2.359 37 G HA2 0.333 4.293 3.960 -0.000 0.000 0.293 37 G HA3 0.333 4.293 3.960 -0.000 0.000 0.293 37 G C -1.902 173.066 174.900 0.114 0.000 1.300 37 G CA -0.347 44.735 45.100 -0.030 0.000 0.888 37 G HN 0.459 nan 8.290 nan 0.000 0.541 38 Y N -2.279 118.039 120.300 0.030 0.000 2.625 38 Y HA 0.849 5.399 4.550 -0.000 0.000 0.338 38 Y C -1.314 174.701 175.900 0.191 0.000 1.123 38 Y CA -1.913 56.242 58.100 0.091 0.000 1.046 38 Y CB 2.023 40.519 38.460 0.060 0.000 1.299 38 Y HN 1.386 nan 8.280 nan 0.000 0.464 39 Y N 1.556 122.006 120.300 0.250 0.000 2.313 39 Y HA 0.408 4.958 4.550 -0.000 0.000 0.320 39 Y C -2.162 173.912 175.900 0.289 0.000 1.171 39 Y CA -2.056 56.145 58.100 0.168 0.000 1.093 39 Y CB 1.607 40.102 38.460 0.059 0.000 1.224 39 Y HN 0.827 nan 8.280 nan 0.000 0.421 40 D N 9.108 129.694 120.400 0.309 0.000 2.428 40 D HA 0.384 5.024 4.640 -0.000 0.000 0.221 40 D C -1.898 174.461 176.300 0.098 0.000 1.123 40 D CA -2.566 51.449 54.000 0.024 0.000 0.869 40 D CB 1.677 42.563 40.800 0.144 0.000 1.032 40 D HN 0.377 nan 8.370 nan 0.000 0.506 41 P HA -0.118 nan 4.420 nan 0.000 0.229 41 P C 0.700 178.058 177.300 0.097 0.000 1.150 41 P CA 0.642 63.783 63.100 0.070 0.000 0.765 41 P CB 0.332 32.009 31.700 -0.039 0.000 0.783 42 R N -0.043 120.462 120.500 0.008 0.000 2.290 42 R HA 0.102 4.442 4.340 -0.000 0.000 0.197 42 R C 0.677 176.915 176.300 -0.102 0.000 0.913 42 R CA -0.046 56.029 56.100 -0.043 0.000 1.040 42 R CB -0.255 30.018 30.300 -0.046 0.000 0.992 42 R HN 0.026 nan 8.270 nan 0.000 0.500 43 K N 0.447 120.809 120.400 -0.064 0.000 2.914 43 K HA -0.169 4.151 4.320 -0.000 0.000 0.253 43 K C 0.585 177.136 176.600 -0.083 0.000 0.986 43 K CA 1.521 57.713 56.287 -0.159 0.000 0.730 43 K CB -2.575 29.346 32.500 -0.966 0.000 1.228 43 K HN 0.422 nan 8.250 nan 0.000 0.483 44 T N -2.618 111.928 114.554 -0.014 0.000 3.541 44 T HA 0.057 4.407 4.350 -0.000 0.000 0.255 44 T C 0.272 175.009 174.700 0.062 0.000 1.158 44 T CA 0.248 62.354 62.100 0.009 0.000 1.000 44 T CB -0.164 68.716 68.868 0.020 0.000 1.008 44 T HN 0.227 nan 8.240 nan 0.000 0.568 45 T N 2.873 117.489 114.554 0.103 0.000 2.952 45 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 45 T C -2.430 172.384 174.700 0.190 0.000 1.064 45 T CA -1.364 60.824 62.100 0.145 0.000 1.008 45 T CB 2.386 71.369 68.868 0.191 0.000 1.078 45 T HN -0.190 nan 8.240 nan 0.000 0.459 46 P HA 0.061 nan 4.420 nan 0.000 0.249 46 P C -0.557 176.906 177.300 0.271 0.000 1.227 46 P CA 0.693 63.905 63.100 0.186 0.000 0.753 46 P CB -0.113 31.660 31.700 0.121 0.000 0.966 47 D N -0.845 119.749 120.400 0.323 0.000 2.714 47 D HA 0.052 4.692 4.640 -0.000 0.000 0.264 47 D C 1.011 177.519 176.300 0.346 0.000 1.231 47 D CA -0.528 53.642 54.000 0.284 0.000 0.802 47 D CB 0.061 40.973 40.800 0.187 0.000 1.319 47 D HN 0.062 nan 8.370 nan 0.000 0.528 48 W N 0.618 121.994 121.300 0.127 0.000 2.444 48 W HA 0.200 4.860 4.660 -0.000 0.000 0.308 48 W C 0.202 176.849 176.519 0.214 0.000 1.183 48 W CA 0.117 57.576 57.345 0.191 0.000 1.340 48 W CB -0.945 28.631 29.460 0.192 0.000 1.138 48 W HN 0.160 nan 8.180 nan 0.000 0.510 49 L N 2.015 122.893 121.223 -0.575 0.000 2.375 49 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 49 L C -0.160 176.398 176.870 -0.519 0.000 1.058 49 L CA -0.823 53.675 54.840 -0.570 0.000 0.803 49 L CB 1.036 42.499 42.059 -0.993 0.000 1.212 49 L HN 0.012 nan 8.230 nan 0.000 0.451 50 K N 2.963 123.063 120.400 -0.501 0.000 2.622 50 K HA 0.410 4.730 4.320 -0.000 0.000 0.263 50 K C -2.455 173.905 176.600 -0.400 0.000 0.947 50 K CA -0.408 55.586 56.287 -0.490 0.000 0.885 50 K CB 1.181 33.282 32.500 -0.666 0.000 1.362 50 K HN 0.378 nan 8.250 nan 0.000 0.413 51 V N 3.673 123.431 119.914 -0.260 0.000 2.675 51 V HA 0.117 4.237 4.120 -0.000 0.000 0.266 51 V C -0.491 175.533 176.094 -0.116 0.000 0.974 51 V CA -1.056 61.142 62.300 -0.170 0.000 0.890 51 V CB 1.323 33.049 31.823 -0.163 0.000 1.055 51 V HN 0.792 nan 8.190 nan 0.000 0.477 52 D N 2.893 123.248 120.400 -0.075 0.000 2.531 52 D HA 0.030 4.670 4.640 -0.000 0.000 0.239 52 D C 1.102 177.377 176.300 -0.042 0.000 1.144 52 D CA 0.855 54.829 54.000 -0.043 0.000 0.869 52 D CB 2.028 42.825 40.800 -0.005 0.000 1.160 52 D HN 0.467 nan 8.370 nan 0.000 0.484 53 V N 1.539 121.419 119.914 -0.057 0.000 3.085 53 V HA 0.073 4.193 4.120 -0.000 0.000 0.245 53 V C 1.975 178.036 176.094 -0.056 0.000 1.114 53 V CA 0.099 62.353 62.300 -0.076 0.000 1.108 53 V CB -0.159 31.601 31.823 -0.105 0.000 0.798 53 V HN 0.371 nan 8.190 nan 0.000 0.471 54 E N 1.391 121.564 120.200 -0.044 0.000 2.114 54 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 54 E C 2.394 178.981 176.600 -0.022 0.000 1.008 54 E CA 1.731 58.109 56.400 -0.038 0.000 0.810 54 E CB -0.197 29.479 29.700 -0.041 0.000 0.739 54 E HN 0.580 nan 8.360 nan 0.000 0.456 55 R N -0.048 120.451 120.500 -0.002 0.000 2.052 55 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 55 R C 2.391 178.773 176.300 0.137 0.000 1.145 55 R CA 0.984 57.106 56.100 0.037 0.000 0.952 55 R CB -0.892 29.468 30.300 0.099 0.000 0.847 55 R HN 0.119 nan 8.270 nan 0.000 0.431 56 A N 2.148 125.047 122.820 0.132 0.000 1.997 56 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 56 A C 2.210 179.830 177.584 0.060 0.000 1.172 56 A CA 1.498 53.611 52.037 0.126 0.000 0.645 56 A CB -0.422 18.578 19.000 -0.000 0.000 0.813 56 A HN 0.176 nan 8.150 nan 0.000 0.454 57 R N -1.932 118.565 120.500 -0.005 0.000 2.073 57 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 57 R C 2.104 178.397 176.300 -0.012 0.000 1.134 57 R CA 1.746 57.823 56.100 -0.038 0.000 0.952 57 R CB -1.058 29.213 30.300 -0.049 0.000 0.850 57 R HN 0.775 nan 8.270 nan 0.000 0.433 58 Y N 0.161 120.371 120.300 -0.150 0.000 2.089 58 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 58 Y C 2.177 177.934 175.900 -0.239 0.000 1.139 58 Y CA 1.695 59.634 58.100 -0.269 0.000 1.123 58 Y CB -0.690 37.486 38.460 -0.475 0.000 0.980 58 Y HN 0.005 nan 8.280 nan 0.000 0.493 59 W N 0.471 121.809 121.300 0.064 0.000 2.325 59 W HA -0.232 4.428 4.660 -0.000 0.000 0.299 59 W C 2.243 178.693 176.519 -0.114 0.000 1.215 59 W CA 1.300 58.621 57.345 -0.039 0.000 1.244 59 W CB -0.505 29.012 29.460 0.096 0.000 1.140 59 W HN 0.128 nan 8.180 nan 0.000 0.523 60 L N 0.148 121.443 121.223 0.120 0.000 2.093 60 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 60 L C 2.769 179.616 176.870 -0.039 0.000 1.085 60 L CA 1.487 56.362 54.840 0.058 0.000 0.755 60 L CB -1.196 40.902 42.059 0.064 0.000 0.904 60 L HN 0.018 nan 8.230 nan 0.000 0.435 61 S N 0.317 115.935 115.700 -0.138 0.000 2.400 61 S HA -0.112 4.358 4.470 -0.000 0.000 0.232 61 S C 1.125 175.603 174.600 -0.204 0.000 1.025 61 S CA 1.063 59.157 58.200 -0.176 0.000 0.993 61 S CB -0.572 62.490 63.200 -0.230 0.000 0.808 61 S HN 0.258 nan 8.310 nan 0.000 0.478 62 V N -1.025 118.719 119.914 -0.284 0.000 2.446 62 V HA 0.763 4.883 4.120 -0.000 0.000 0.257 62 V C 0.612 176.672 176.094 -0.056 0.000 1.036 62 V CA -0.684 61.503 62.300 -0.189 0.000 1.196 62 V CB -0.762 30.893 31.823 -0.279 0.000 1.446 62 V HN 0.666 nan 8.190 nan 0.000 0.558 63 G N 1.496 110.286 108.800 -0.017 0.000 3.106 63 G HA2 0.282 4.242 3.960 -0.000 0.000 0.352 63 G HA3 0.282 4.242 3.960 -0.000 0.000 0.352 63 G C 0.227 175.169 174.900 0.070 0.000 0.563 63 G CA 0.199 45.316 45.100 0.028 0.000 0.945 63 G HN 2.349 nan 8.290 nan 0.000 0.470 64 A N 3.533 126.400 122.820 0.079 0.000 3.224 64 A HA 0.496 4.816 4.320 -0.000 0.000 0.198 64 A C 0.555 178.181 177.584 0.071 0.000 1.080 64 A CA 0.300 52.391 52.037 0.090 0.000 1.184 64 A CB 0.119 19.212 19.000 0.155 0.000 1.277 64 A HN 1.331 nan 8.150 nan 0.000 0.680 65 Q N 1.117 120.950 119.800 0.055 0.000 2.955 65 Q HA 0.014 4.354 4.340 -0.000 0.000 0.361 65 Q C -2.472 173.554 176.000 0.044 0.000 1.060 65 Q CA 0.199 56.031 55.803 0.048 0.000 1.177 65 Q CB -0.250 28.506 28.738 0.030 0.000 0.991 65 Q HN 0.509 nan 8.270 nan 0.000 0.414 66 P HA 0.158 nan 4.420 nan 0.000 0.290 66 P C -0.472 176.849 177.300 0.035 0.000 1.283 66 P CA -0.474 62.656 63.100 0.049 0.000 0.869 66 P CB 1.006 32.754 31.700 0.080 0.000 1.100 67 T N 0.384 114.954 114.554 0.027 0.000 2.785 67 T HA -0.044 4.306 4.350 -0.000 0.000 0.341 67 T C 0.987 175.693 174.700 0.010 0.000 1.093 67 T CA 0.003 62.114 62.100 0.017 0.000 1.103 67 T CB -0.118 68.761 68.868 0.018 0.000 1.011 67 T HN 0.375 nan 8.240 nan 0.000 0.549 68 D N 0.985 121.384 120.400 -0.001 0.000 2.088 68 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 68 D C 2.340 178.631 176.300 -0.015 0.000 0.983 68 D CA 2.014 56.005 54.000 -0.014 0.000 0.846 68 D CB -1.219 39.572 40.800 -0.016 0.000 0.992 68 D HN 0.801 nan 8.370 nan 0.000 0.448 69 T N -0.508 114.039 114.554 -0.012 0.000 3.026 69 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 69 T C 1.483 176.174 174.700 -0.016 0.000 1.149 69 T CA 1.532 63.623 62.100 -0.016 0.000 1.088 69 T CB -0.165 68.694 68.868 -0.014 0.000 0.857 69 T HN 0.160 nan 8.240 nan 0.000 0.551 70 A N 1.274 124.094 122.820 0.000 0.000 1.881 70 A HA 0.264 4.584 4.320 -0.000 0.000 0.210 70 A C 2.373 179.976 177.584 0.032 0.000 1.239 70 A CA 0.957 53.004 52.037 0.017 0.000 0.629 70 A CB -0.715 18.304 19.000 0.033 0.000 0.906 70 A HN 0.515 nan 8.150 nan 0.000 0.460 71 R N 0.063 120.589 120.500 0.044 0.000 2.119 71 R HA -0.238 4.102 4.340 -0.000 0.000 0.246 71 R C 2.362 178.695 176.300 0.055 0.000 1.146 71 R CA 2.001 58.146 56.100 0.075 0.000 0.962 71 R CB -0.401 29.882 30.300 -0.029 0.000 0.863 71 R HN 0.545 nan 8.270 nan 0.000 0.442 72 R N 0.638 121.130 120.500 -0.013 0.000 2.103 72 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 72 R C 2.435 178.712 176.300 -0.037 0.000 1.132 72 R CA 2.261 58.340 56.100 -0.035 0.000 0.925 72 R CB -0.605 29.661 30.300 -0.057 0.000 0.842 72 R HN 0.334 nan 8.270 nan 0.000 0.430 73 L N 0.872 122.036 121.223 -0.099 0.000 2.137 73 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 73 L C 2.454 179.269 176.870 -0.091 0.000 1.085 73 L CA 1.074 55.806 54.840 -0.180 0.000 0.760 73 L CB -0.414 41.506 42.059 -0.231 0.000 0.893 73 L HN 0.282 nan 8.230 nan 0.000 0.434 74 L N -0.964 120.286 121.223 0.044 0.000 2.179 74 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 74 L C 2.725 179.689 176.870 0.157 0.000 1.096 74 L CA 1.134 56.013 54.840 0.066 0.000 0.779 74 L CB -0.454 41.680 42.059 0.126 0.000 0.922 74 L HN 0.141 nan 8.230 nan 0.000 0.443 75 R N -0.096 120.624 120.500 0.368 0.000 2.055 75 R HA -0.144 4.196 4.340 -0.000 0.000 0.226 75 R C 2.161 178.516 176.300 0.091 0.000 1.135 75 R CA 1.153 57.462 56.100 0.348 0.000 0.959 75 R CB -0.157 30.253 30.300 0.182 0.000 0.854 75 R HN 0.296 nan 8.270 nan 0.000 0.431 76 Q N -0.470 119.331 119.800 0.002 0.000 2.561 76 Q HA -0.050 4.290 4.340 -0.000 0.000 0.217 76 Q C 0.250 176.177 176.000 -0.123 0.000 0.980 76 Q CA 0.987 56.749 55.803 -0.068 0.000 0.927 76 Q CB 0.250 28.919 28.738 -0.115 0.000 0.980 76 Q HN 0.442 nan 8.270 nan 0.000 0.525 77 A N -0.749 122.005 122.820 -0.110 0.000 2.635 77 A HA 0.470 4.790 4.320 -0.000 0.000 0.279 77 A C 0.558 178.079 177.584 -0.105 0.000 1.122 77 A CA 0.165 52.114 52.037 -0.146 0.000 0.965 77 A CB 0.362 19.244 19.000 -0.197 0.000 1.221 77 A HN 0.330 nan 8.150 nan 0.000 0.566 78 G N -0.653 108.113 108.800 -0.057 0.000 2.487 78 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.243 78 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.243 78 G C 0.245 175.079 174.900 -0.110 0.000 0.918 78 G CA 0.265 45.338 45.100 -0.045 0.000 1.260 78 G HN 0.936 nan 8.290 nan 0.000 0.408 79 V N 1.002 120.805 119.914 -0.185 0.000 3.426 79 V HA 0.250 4.370 4.120 -0.000 0.000 0.271 79 V C 1.685 177.465 176.094 -0.524 0.000 1.530 79 V CA 1.211 63.256 62.300 -0.424 0.000 1.021 79 V CB -0.146 31.272 31.823 -0.675 0.000 0.824 79 V HN 0.555 nan 8.190 nan 0.000 0.432 80 F N -0.116 119.819 119.950 -0.025 0.000 2.653 80 F HA 0.399 4.926 4.527 -0.000 0.000 0.288 80 F C 1.376 177.165 175.800 -0.018 0.000 1.121 80 F CA -0.414 57.575 58.000 -0.019 0.000 1.384 80 F CB 0.094 39.082 39.000 -0.020 0.000 1.115 80 F HN -0.113 nan 8.300 nan 0.000 0.599 81 R N 2.155 122.736 120.500 0.136 0.000 2.817 81 R HA -0.057 4.283 4.340 -0.000 0.000 0.264 81 R C 1.070 177.391 176.300 0.036 0.000 1.009 81 R CA 0.993 57.134 56.100 0.069 0.000 1.133 81 R CB 0.371 30.695 30.300 0.040 0.000 1.013 81 R HN 0.321 nan 8.270 nan 0.000 0.453 82 Q N 0.883 120.698 119.800 0.026 0.000 1.985 82 Q HA 0.038 4.378 4.340 -0.000 0.000 0.221 82 Q C -0.058 175.946 176.000 0.007 0.000 0.728 82 Q CA -0.200 55.611 55.803 0.013 0.000 0.882 82 Q CB 0.433 29.182 28.738 0.019 0.000 1.203 82 Q HN 0.738 nan 8.270 nan 0.000 0.441 83 E N 1.443 121.648 120.200 0.008 0.000 3.247 83 E HA -0.288 4.062 4.350 -0.000 0.000 0.424 83 E C 0.403 177.005 176.600 0.003 0.000 1.544 83 E CA 2.096 58.499 56.400 0.004 0.000 1.208 83 E CB -1.806 27.894 29.700 0.001 0.000 1.473 83 E HN 0.729 nan 8.360 nan 0.000 0.472 84 A N 0.000 122.821 122.820 0.001 0.000 2.254 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486