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 2ow8_1_q DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 V N -0.084 119.732 119.914 -0.162 0.000 3.488 2 V HA -0.049 4.071 4.120 -0.000 0.000 0.273 2 V C 1.042 176.986 176.094 -0.251 0.000 1.209 2 V CA 0.593 62.736 62.300 -0.261 0.000 1.179 2 V CB -1.442 30.101 31.823 -0.467 0.000 0.842 2 V HN 0.689 nan 8.190 nan 0.000 0.515 3 K N 0.416 120.713 120.400 -0.171 0.000 6.613 3 K HA -0.202 4.118 4.320 -0.000 0.000 0.610 3 K C -0.512 175.990 176.600 -0.163 0.000 2.531 3 K CA 0.614 56.818 56.287 -0.139 0.000 1.926 3 K CB -0.051 32.384 32.500 -0.108 0.000 1.900 3 K HN 0.199 nan 8.250 nan 0.000 0.273 4 I N 1.908 122.403 120.570 -0.124 0.000 3.145 4 I HA 0.549 4.719 4.170 -0.000 0.000 0.313 4 I C 0.491 176.557 176.117 -0.086 0.000 1.122 4 I CA -0.432 60.799 61.300 -0.115 0.000 0.987 4 I CB 2.038 39.976 38.000 -0.103 0.000 1.236 4 I HN 0.893 nan 8.210 nan 0.000 0.453 5 R N 2.322 122.772 120.500 -0.083 0.000 3.380 5 R HA 0.653 4.993 4.340 -0.000 0.000 0.260 5 R C -1.231 175.006 176.300 -0.104 0.000 1.074 5 R CA -0.787 55.259 56.100 -0.091 0.000 0.924 5 R CB 1.224 31.465 30.300 -0.099 0.000 1.514 5 R HN 0.479 nan 8.270 nan 0.000 0.417 6 L N -1.744 119.383 121.223 -0.161 0.000 2.805 6 L HA 0.997 5.337 4.340 -0.000 0.000 0.242 6 L C -0.373 176.344 176.870 -0.255 0.000 1.180 6 L CA -0.998 53.699 54.840 -0.239 0.000 1.001 6 L CB 1.258 43.078 42.059 -0.398 0.000 1.864 6 L HN 0.844 nan 8.230 nan 0.000 0.551 7 A N 0.060 122.647 122.820 -0.388 0.000 2.594 7 A HA 0.557 4.877 4.320 -0.000 0.000 0.296 7 A C -1.038 176.310 177.584 -0.394 0.000 1.061 7 A CA -0.681 51.169 52.037 -0.312 0.000 0.689 7 A CB 1.496 20.431 19.000 -0.109 0.000 1.280 7 A HN 0.710 nan 8.150 nan 0.000 0.406 8 R N 1.826 122.155 120.500 -0.284 0.000 2.937 8 R HA 0.436 4.776 4.340 -0.000 0.000 0.264 8 R C -1.635 174.697 176.300 0.054 0.000 1.334 8 R CA -0.284 55.809 56.100 -0.010 0.000 1.516 8 R CB -0.245 30.045 30.300 -0.016 0.000 1.187 8 R HN 0.492 nan 8.270 nan 0.000 0.609 9 F N 2.934 123.017 119.950 0.222 0.000 2.434 9 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 9 F C 1.214 177.104 175.800 0.149 0.000 1.136 9 F CA 1.131 59.223 58.000 0.154 0.000 1.157 9 F CB 1.318 40.417 39.000 0.165 0.000 1.167 9 F HN 0.747 nan 8.300 nan 0.000 0.539 10 G N 1.646 110.609 108.800 0.271 0.000 2.011 10 G HA2 0.196 4.156 3.960 -0.000 0.000 0.054 10 G HA3 0.196 4.156 3.960 -0.000 0.000 0.054 10 G C -0.509 174.461 174.900 0.115 0.000 0.853 10 G CA 0.101 45.305 45.100 0.173 0.000 1.135 10 G HN 0.581 nan 8.290 nan 0.000 0.372 11 S N -1.034 114.741 115.700 0.125 0.000 3.287 11 S HA 0.472 4.942 4.470 -0.000 0.000 0.324 11 S C -0.665 173.997 174.600 0.104 0.000 1.205 11 S CA -0.588 57.665 58.200 0.088 0.000 1.020 11 S CB 0.969 64.211 63.200 0.069 0.000 1.398 11 S HN 0.494 nan 8.310 nan 0.000 0.679 12 K N 1.257 121.697 120.400 0.066 0.000 3.277 12 K HA 0.311 4.631 4.320 -0.000 0.000 0.280 12 K C -0.030 176.629 176.600 0.098 0.000 1.182 12 K CA 0.320 56.633 56.287 0.042 0.000 1.219 12 K CB -0.463 32.009 32.500 -0.047 0.000 1.373 12 K HN 0.576 nan 8.250 nan 0.000 0.392 13 H N -1.961 117.151 119.070 0.070 0.000 1.812 13 H HA -0.031 4.525 4.556 -0.000 0.000 0.117 13 H C -0.468 174.918 175.328 0.097 0.000 0.983 13 H CA -0.371 55.716 56.048 0.066 0.000 0.424 13 H CB 0.376 30.168 29.762 0.049 0.000 0.347 13 H HN 0.162 nan 8.280 nan 0.000 0.222 14 N N 3.750 122.596 118.700 0.244 0.000 2.767 14 N HA 0.092 4.831 4.740 -0.000 0.000 0.238 14 N C -2.032 173.686 175.510 0.346 0.000 1.083 14 N CA -1.001 52.216 53.050 0.279 0.000 0.964 14 N CB 1.629 40.234 38.487 0.197 0.000 1.252 14 N HN 0.391 nan 8.380 nan 0.000 0.512 15 P HA -0.090 nan 4.420 nan 0.000 0.208 15 P C -0.372 177.194 177.300 0.443 0.000 1.203 15 P CA 1.093 64.328 63.100 0.225 0.000 0.920 15 P CB 0.000 31.582 31.700 -0.198 0.000 0.769 16 H N -1.916 117.246 119.070 0.154 0.000 2.315 16 H HA -0.181 4.375 4.556 -0.000 0.000 0.324 16 H C 0.380 176.012 175.328 0.508 0.000 0.996 16 H CA 0.162 56.345 56.048 0.226 0.000 1.090 16 H CB -2.701 27.161 29.762 0.166 0.000 1.580 16 H HN 0.325 nan 8.280 nan 0.000 0.374 17 Y N -0.211 120.419 120.300 0.550 0.000 2.156 17 Y HA 0.024 4.574 4.550 -0.000 0.000 0.403 17 Y C 1.543 177.767 175.900 0.540 0.000 1.239 17 Y CA 0.004 58.382 58.100 0.463 0.000 1.824 17 Y CB 0.406 38.956 38.460 0.151 0.000 1.526 17 Y HN 0.392 nan 8.280 nan 0.000 0.750 18 R N -0.591 120.189 120.500 0.466 0.000 2.690 18 R HA 0.321 4.661 4.340 -0.000 0.000 0.269 18 R C -2.262 174.149 176.300 0.185 0.000 1.037 18 R CA -0.876 55.474 56.100 0.417 0.000 0.877 18 R CB 1.095 31.720 30.300 0.542 0.000 1.255 18 R HN 0.415 nan 8.270 nan 0.000 0.467 19 I N 3.763 124.449 120.570 0.194 0.000 2.281 19 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 19 I C -0.058 176.128 176.117 0.115 0.000 1.085 19 I CA -0.020 61.340 61.300 0.100 0.000 1.257 19 I CB 1.019 39.072 38.000 0.090 0.000 1.430 19 I HN 0.353 nan 8.210 nan 0.000 0.489 20 V N 4.313 124.272 119.914 0.076 0.000 3.167 20 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 20 V C -0.357 175.748 176.094 0.019 0.000 1.207 20 V CA -0.896 61.460 62.300 0.093 0.000 1.059 20 V CB 1.938 33.853 31.823 0.153 0.000 1.079 20 V HN 0.153 nan 8.190 nan 0.000 0.446 21 V N 1.208 121.121 119.914 -0.001 0.000 2.716 21 V HA 0.781 4.901 4.120 -0.000 0.000 0.304 21 V C 0.478 176.508 176.094 -0.106 0.000 1.053 21 V CA 0.464 62.703 62.300 -0.101 0.000 0.984 21 V CB 1.540 33.262 31.823 -0.169 0.000 1.021 21 V HN 1.300 nan 8.190 nan 0.000 0.467 22 T N -1.358 113.101 114.554 -0.158 0.000 3.446 22 T HA 0.172 4.522 4.350 -0.000 0.000 0.274 22 T C -0.625 173.975 174.700 -0.166 0.000 0.834 22 T CA -0.718 61.301 62.100 -0.134 0.000 1.479 22 T CB 0.133 68.942 68.868 -0.098 0.000 0.880 22 T HN 0.662 nan 8.240 nan 0.000 0.567 23 D N 1.930 122.205 120.400 -0.208 0.000 2.703 23 D HA 0.025 4.665 4.640 -0.000 0.000 0.220 23 D C 1.754 177.965 176.300 -0.149 0.000 1.188 23 D CA 1.104 54.975 54.000 -0.215 0.000 0.862 23 D CB 0.669 41.351 40.800 -0.196 0.000 1.223 23 D HN 0.681 nan 8.370 nan 0.000 0.524 24 A N 4.288 127.025 122.820 -0.138 0.000 1.923 24 A HA -0.351 3.969 4.320 -0.000 0.000 0.222 24 A C 2.132 179.668 177.584 -0.081 0.000 1.258 24 A CA 3.202 55.181 52.037 -0.097 0.000 0.670 24 A CB -0.609 18.342 19.000 -0.081 0.000 0.834 24 A HN 0.830 nan 8.150 nan 0.000 0.470 25 R N -1.112 119.340 120.500 -0.080 0.000 2.048 25 R HA 0.161 4.501 4.340 -0.000 0.000 0.221 25 R C 0.769 177.029 176.300 -0.067 0.000 1.174 25 R CA -0.083 55.979 56.100 -0.064 0.000 0.971 25 R CB -0.494 29.773 30.300 -0.055 0.000 0.863 25 R HN 0.350 nan 8.270 nan 0.000 0.439 26 R N 1.969 122.423 120.500 -0.077 0.000 2.531 26 R HA -0.133 4.207 4.340 -0.000 0.000 0.273 26 R C 0.204 176.466 176.300 -0.064 0.000 0.974 26 R CA 0.742 56.799 56.100 -0.071 0.000 1.088 26 R CB 0.147 30.391 30.300 -0.092 0.000 0.880 26 R HN 0.294 nan 8.270 nan 0.000 0.426 27 K N 0.998 121.369 120.400 -0.048 0.000 2.419 27 K HA 0.133 4.453 4.320 -0.000 0.000 0.246 27 K C 1.147 177.723 176.600 -0.040 0.000 1.037 27 K CA -0.480 55.781 56.287 -0.044 0.000 0.982 27 K CB 0.832 33.312 32.500 -0.034 0.000 1.283 27 K HN 0.667 nan 8.250 nan 0.000 0.500 28 R N -0.567 119.904 120.500 -0.048 0.000 2.125 28 R HA 0.146 4.486 4.340 -0.000 0.000 0.195 28 R C 0.480 176.743 176.300 -0.062 0.000 1.138 28 R CA 0.428 56.496 56.100 -0.054 0.000 1.123 28 R CB -0.356 29.888 30.300 -0.093 0.000 1.049 28 R HN 0.415 nan 8.270 nan 0.000 0.503 29 D N 0.629 120.978 120.400 -0.086 0.000 2.344 29 D HA 0.176 4.816 4.640 -0.000 0.000 0.242 29 D C 0.589 176.847 176.300 -0.070 0.000 1.159 29 D CA 0.565 54.499 54.000 -0.109 0.000 0.859 29 D CB 1.028 41.763 40.800 -0.109 0.000 0.925 29 D HN 0.542 nan 8.370 nan 0.000 0.510 30 G N -0.155 108.628 108.800 -0.028 0.000 2.561 30 G HA2 0.016 3.976 3.960 -0.000 0.000 0.197 30 G HA3 0.016 3.976 3.960 -0.000 0.000 0.197 30 G C 0.443 175.379 174.900 0.060 0.000 1.250 30 G CA -0.333 44.768 45.100 0.001 0.000 0.703 30 G HN 0.087 nan 8.290 nan 0.000 0.625 31 K N 1.277 121.719 120.400 0.070 0.000 3.022 31 K HA 0.258 4.578 4.320 -0.000 0.000 0.178 31 K C -0.619 176.041 176.600 0.101 0.000 1.089 31 K CA -0.829 55.518 56.287 0.099 0.000 0.916 31 K CB 0.149 32.659 32.500 0.017 0.000 1.159 31 K HN 0.362 nan 8.250 nan 0.000 0.592 32 Y N 0.588 120.864 120.300 -0.040 0.000 2.895 32 Y HA 0.041 4.591 4.550 -0.000 0.000 0.334 32 Y C -0.350 175.549 175.900 -0.001 0.000 1.261 32 Y CA -0.619 57.464 58.100 -0.029 0.000 1.560 32 Y CB 0.083 38.534 38.460 -0.015 0.000 1.253 32 Y HN 0.089 nan 8.280 nan 0.000 0.582 33 I N 5.683 126.155 120.570 -0.163 0.000 2.330 33 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 33 I C -0.023 176.038 176.117 -0.093 0.000 1.025 33 I CA -0.398 60.775 61.300 -0.212 0.000 1.197 33 I CB 0.158 38.077 38.000 -0.135 0.000 1.358 33 I HN 0.828 nan 8.210 nan 0.000 0.467 34 E N 4.814 124.927 120.200 -0.145 0.000 7.781 34 E HA -0.202 4.148 4.350 -0.000 0.000 0.466 34 E C -0.002 176.687 176.600 0.149 0.000 0.562 34 E CA 0.471 56.893 56.400 0.037 0.000 0.986 34 E CB 0.285 30.045 29.700 0.100 0.000 0.975 34 E HN 0.628 nan 8.360 nan 0.000 0.333 35 K N 4.181 124.707 120.400 0.210 0.000 3.095 35 K HA 0.124 4.444 4.320 -0.000 0.000 0.220 35 K C 1.214 177.901 176.600 0.144 0.000 1.216 35 K CA -0.406 56.022 56.287 0.235 0.000 1.167 35 K CB -0.257 32.438 32.500 0.325 0.000 1.199 35 K HN 0.375 nan 8.250 nan 0.000 0.458 36 I N 0.774 121.410 120.570 0.111 0.000 2.677 36 I HA -0.232 3.938 4.170 -0.000 0.000 0.268 36 I C 0.723 176.836 176.117 -0.006 0.000 1.183 36 I CA 1.516 62.854 61.300 0.062 0.000 1.444 36 I CB -1.383 36.669 38.000 0.087 0.000 1.125 36 I HN 0.529 nan 8.210 nan 0.000 0.465 37 G N 0.655 109.458 108.800 0.005 0.000 2.564 37 G HA2 0.429 4.389 3.960 -0.000 0.000 0.282 37 G HA3 0.429 4.389 3.960 -0.000 0.000 0.282 37 G C -0.540 174.381 174.900 0.034 0.000 1.469 37 G CA -0.635 44.413 45.100 -0.087 0.000 1.185 37 G HN 0.099 nan 8.290 nan 0.000 0.585 38 Y N 1.403 121.811 120.300 0.181 0.000 2.652 38 Y HA 0.599 5.149 4.550 -0.000 0.000 0.344 38 Y C -0.118 175.941 175.900 0.264 0.000 1.254 38 Y CA -1.615 56.601 58.100 0.194 0.000 1.480 38 Y CB 0.290 38.823 38.460 0.122 0.000 1.345 38 Y HN 0.546 nan 8.280 nan 0.000 0.617 39 Y N 0.515 121.030 120.300 0.359 0.000 2.662 39 Y HA 0.547 5.097 4.550 -0.000 0.000 0.335 39 Y C -1.451 174.572 175.900 0.204 0.000 1.066 39 Y CA -1.647 56.600 58.100 0.245 0.000 1.116 39 Y CB 2.132 40.722 38.460 0.218 0.000 1.308 39 Y HN 0.790 nan 8.280 nan 0.000 0.502 40 D N 2.830 122.560 120.400 -1.117 0.000 2.312 40 D HA 0.270 4.910 4.640 -0.000 0.000 0.229 40 D C -2.498 173.103 176.300 -1.166 0.000 1.337 40 D CA -1.748 51.797 54.000 -0.758 0.000 0.964 40 D CB 1.663 42.280 40.800 -0.305 0.000 1.456 40 D HN 0.191 nan 8.370 nan 0.000 0.547 41 P HA -0.193 nan 4.420 nan 0.000 0.226 41 P C -0.228 176.910 177.300 -0.270 0.000 1.154 41 P CA 1.406 64.371 63.100 -0.225 0.000 0.918 41 P CB 0.214 31.764 31.700 -0.249 0.000 0.790 42 R N -1.036 119.276 120.500 -0.313 0.000 2.487 42 R HA 0.225 4.565 4.340 -0.000 0.000 0.288 42 R C -0.413 175.772 176.300 -0.192 0.000 1.394 42 R CA -1.243 54.728 56.100 -0.214 0.000 1.155 42 R CB 0.145 30.360 30.300 -0.142 0.000 1.156 42 R HN -0.041 nan 8.270 nan 0.000 0.553 43 K N 1.161 121.389 120.400 -0.288 0.000 2.289 43 K HA -0.131 4.189 4.320 -0.000 0.000 0.251 43 K C 0.569 177.319 176.600 0.250 0.000 1.307 43 K CA 0.782 56.984 56.287 -0.142 0.000 1.290 43 K CB -0.438 31.999 32.500 -0.104 0.000 0.757 43 K HN 0.439 nan 8.250 nan 0.000 0.513 44 T N -0.602 114.149 114.554 0.329 0.000 2.971 44 T HA 0.052 4.402 4.350 -0.000 0.000 0.252 44 T C 0.043 174.823 174.700 0.134 0.000 1.022 44 T CA 0.358 62.564 62.100 0.176 0.000 0.980 44 T CB 0.441 69.355 68.868 0.076 0.000 1.044 44 T HN 0.655 nan 8.240 nan 0.000 0.501 45 T N 0.982 115.624 114.554 0.148 0.000 3.172 45 T HA 0.437 4.787 4.350 -0.000 0.000 0.320 45 T C -3.397 170.817 174.700 -0.810 0.000 1.085 45 T CA -1.807 60.179 62.100 -0.190 0.000 1.052 45 T CB 2.467 71.277 68.868 -0.096 0.000 1.107 45 T HN -0.237 nan 8.240 nan 0.000 0.458 46 P HA 0.129 nan 4.420 nan 0.000 0.270 46 P C -0.246 176.520 177.300 -0.891 0.000 1.216 46 P CA 0.476 62.798 63.100 -1.296 0.000 0.788 46 P CB 0.134 31.446 31.700 -0.645 0.000 0.883 47 D N -1.976 117.994 120.400 -0.716 0.000 2.870 47 D HA -0.171 4.469 4.640 -0.000 0.000 0.228 47 D C 0.658 177.036 176.300 0.129 0.000 1.147 47 D CA 1.119 55.058 54.000 -0.100 0.000 0.757 47 D CB -1.905 38.815 40.800 -0.134 0.000 1.091 47 D HN 0.736 nan 8.370 nan 0.000 0.429 48 W N -0.973 120.383 121.300 0.094 0.000 3.013 48 W HA 0.389 5.049 4.660 -0.000 0.000 0.280 48 W C 0.415 177.091 176.519 0.261 0.000 1.249 48 W CA -0.563 56.815 57.345 0.054 0.000 1.577 48 W CB 0.506 29.936 29.460 -0.051 0.000 1.057 48 W HN 0.118 nan 8.180 nan 0.000 0.613 49 L N 2.319 124.176 121.223 1.056 0.000 2.573 49 L HA 0.543 4.883 4.340 -0.000 0.000 0.260 49 L C -1.141 175.914 176.870 0.309 0.000 0.997 49 L CA -1.298 53.775 54.840 0.387 0.000 0.890 49 L CB 1.010 42.967 42.059 -0.170 0.000 1.179 49 L HN -0.136 nan 8.230 nan 0.000 0.439 50 K N 3.649 123.997 120.400 -0.087 0.000 2.371 50 K HA 0.845 5.165 4.320 -0.000 0.000 0.251 50 K C -1.987 174.458 176.600 -0.259 0.000 0.934 50 K CA -0.521 55.639 56.287 -0.212 0.000 0.798 50 K CB 2.573 34.868 32.500 -0.341 0.000 1.204 50 K HN 0.389 nan 8.250 nan 0.000 0.427 51 V N 2.123 121.976 119.914 -0.101 0.000 2.808 51 V HA 0.139 4.259 4.120 -0.000 0.000 0.308 51 V C -1.006 175.071 176.094 -0.029 0.000 1.099 51 V CA -0.997 61.267 62.300 -0.060 0.000 0.920 51 V CB 1.966 33.782 31.823 -0.011 0.000 1.014 51 V HN 0.831 nan 8.190 nan 0.000 0.425 52 D N 2.526 122.914 120.400 -0.020 0.000 2.435 52 D HA 0.222 4.862 4.640 -0.000 0.000 0.230 52 D C 1.348 177.648 176.300 -0.000 0.000 1.215 52 D CA 0.125 54.120 54.000 -0.007 0.000 0.947 52 D CB 1.160 41.958 40.800 -0.005 0.000 1.048 52 D HN 0.513 nan 8.370 nan 0.000 0.512 53 V N 1.503 121.417 119.914 -0.001 0.000 2.481 53 V HA -0.303 3.817 4.120 -0.000 0.000 0.263 53 V C 1.687 177.778 176.094 -0.004 0.000 1.108 53 V CA 2.009 64.307 62.300 -0.003 0.000 1.113 53 V CB -0.558 31.262 31.823 -0.005 0.000 0.684 53 V HN 0.400 nan 8.190 nan 0.000 0.467 54 E N 0.278 120.475 120.200 -0.005 0.000 2.094 54 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 54 E C 2.262 178.872 176.600 0.017 0.000 0.950 54 E CA 0.517 56.914 56.400 -0.004 0.000 0.842 54 E CB -0.290 29.395 29.700 -0.026 0.000 0.816 54 E HN 0.413 nan 8.360 nan 0.000 0.465 55 R N 0.758 121.261 120.500 0.005 0.000 2.228 55 R HA -0.200 4.140 4.340 -0.000 0.000 0.259 55 R C 1.918 178.193 176.300 -0.042 0.000 1.183 55 R CA 1.293 57.394 56.100 0.002 0.000 1.002 55 R CB -1.062 29.228 30.300 -0.017 0.000 0.879 55 R HN 0.267 nan 8.270 nan 0.000 0.467 56 A N 1.017 123.851 122.820 0.024 0.000 1.835 56 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 56 A C 2.118 179.751 177.584 0.080 0.000 1.210 56 A CA 0.685 52.765 52.037 0.072 0.000 0.605 56 A CB -0.356 18.676 19.000 0.053 0.000 0.860 56 A HN 0.193 nan 8.150 nan 0.000 0.447 57 R N -1.351 119.177 120.500 0.046 0.000 2.303 57 R HA -0.158 4.181 4.340 -0.000 0.000 0.225 57 R C 1.931 178.295 176.300 0.107 0.000 1.114 57 R CA 1.359 57.484 56.100 0.042 0.000 1.007 57 R CB -0.540 29.761 30.300 0.002 0.000 0.861 57 R HN 0.833 nan 8.270 nan 0.000 0.471 58 Y N -0.188 120.068 120.300 -0.073 0.000 2.109 58 Y HA -0.284 4.266 4.550 -0.000 0.000 0.285 58 Y C 1.961 177.840 175.900 -0.035 0.000 1.131 58 Y CA 1.033 59.050 58.100 -0.139 0.000 1.121 58 Y CB -0.372 37.894 38.460 -0.323 0.000 0.987 58 Y HN 0.041 nan 8.280 nan 0.000 0.495 59 W N 0.499 121.653 121.300 -0.243 0.000 2.304 59 W HA -0.323 4.337 4.660 -0.000 0.000 0.315 59 W C 2.484 178.918 176.519 -0.142 0.000 1.233 59 W CA 0.391 57.520 57.345 -0.359 0.000 1.261 59 W CB -0.348 28.942 29.460 -0.284 0.000 1.150 59 W HN 0.206 nan 8.180 nan 0.000 0.494 60 L N 0.236 121.580 121.223 0.201 0.000 2.079 60 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 60 L C 2.444 179.381 176.870 0.113 0.000 1.081 60 L CA 2.034 56.940 54.840 0.111 0.000 0.752 60 L CB -1.589 40.508 42.059 0.063 0.000 0.896 60 L HN -0.055 nan 8.230 nan 0.000 0.433 61 S N -0.769 115.018 115.700 0.145 0.000 2.387 61 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 61 S C 1.009 175.698 174.600 0.148 0.000 1.035 61 S CA 1.366 59.651 58.200 0.142 0.000 1.014 61 S CB -0.152 63.160 63.200 0.187 0.000 0.836 61 S HN 0.340 nan 8.310 nan 0.000 0.466 62 V N -1.968 118.061 119.914 0.192 0.000 2.383 62 V HA 0.802 4.922 4.120 -0.000 0.000 0.261 62 V C 0.495 176.670 176.094 0.136 0.000 0.987 62 V CA -0.189 62.215 62.300 0.173 0.000 0.853 62 V CB -0.129 31.832 31.823 0.231 0.000 1.095 62 V HN 0.494 nan 8.190 nan 0.000 0.461 63 G N 2.389 111.230 108.800 0.067 0.000 3.138 63 G HA2 0.278 4.238 3.960 -0.000 0.000 0.247 63 G HA3 0.278 4.238 3.960 -0.000 0.000 0.247 63 G C 0.607 175.495 174.900 -0.020 0.000 1.642 63 G CA 0.337 45.436 45.100 -0.001 0.000 1.087 63 G HN 2.576 nan 8.290 nan 0.000 0.558 64 A N -1.082 121.683 122.820 -0.091 0.000 1.811 64 A HA 0.288 4.608 4.320 -0.000 0.000 0.420 64 A C 0.306 177.845 177.584 -0.075 0.000 0.903 64 A CA 2.542 54.514 52.037 -0.108 0.000 1.182 64 A CB -0.733 18.278 19.000 0.019 0.000 2.080 64 A HN 2.426 nan 8.150 nan 0.000 0.326 65 Q N 2.564 122.303 119.800 -0.102 0.000 3.214 65 Q HA 0.293 4.633 4.340 -0.000 0.000 0.277 65 Q C -1.958 173.999 176.000 -0.072 0.000 0.737 65 Q CA -0.246 55.516 55.803 -0.068 0.000 0.971 65 Q CB 1.041 29.738 28.738 -0.068 0.000 1.528 65 Q HN 0.563 nan 8.270 nan 0.000 0.375 66 P HA -0.020 nan 4.420 nan 0.000 0.224 66 P C 0.042 177.315 177.300 -0.044 0.000 1.268 66 P CA 0.557 63.621 63.100 -0.059 0.000 0.686 66 P CB 0.376 32.052 31.700 -0.040 0.000 0.830 67 T N -1.271 113.265 114.554 -0.029 0.000 2.797 67 T HA 0.250 4.600 4.350 -0.000 0.000 0.267 67 T C 0.784 175.483 174.700 -0.002 0.000 0.986 67 T CA -0.435 61.651 62.100 -0.022 0.000 0.999 67 T CB 0.202 69.052 68.868 -0.030 0.000 1.508 67 T HN 0.210 nan 8.240 nan 0.000 0.595 68 D N 0.405 120.806 120.400 0.002 0.000 2.514 68 D HA 0.019 4.659 4.640 -0.000 0.000 0.249 68 D C 2.354 178.667 176.300 0.021 0.000 1.036 68 D CA 1.051 55.060 54.000 0.015 0.000 0.911 68 D CB -0.210 40.594 40.800 0.007 0.000 1.145 68 D HN 0.643 nan 8.370 nan 0.000 0.495 69 T N 0.539 115.098 114.554 0.009 0.000 2.720 69 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 69 T C 1.934 176.646 174.700 0.021 0.000 1.037 69 T CA 1.453 63.559 62.100 0.010 0.000 1.144 69 T CB -0.374 68.492 68.868 -0.004 0.000 0.864 69 T HN 0.012 nan 8.240 nan 0.000 0.444 70 A N 0.838 123.666 122.820 0.014 0.000 2.250 70 A HA 0.255 4.575 4.320 -0.000 0.000 0.208 70 A C 2.247 179.866 177.584 0.059 0.000 1.254 70 A CA 0.750 52.801 52.037 0.024 0.000 0.858 70 A CB -0.869 18.133 19.000 0.003 0.000 0.820 70 A HN 0.672 nan 8.150 nan 0.000 0.484 71 R N -0.745 119.804 120.500 0.082 0.000 2.167 71 R HA 0.112 4.452 4.340 -0.000 0.000 0.201 71 R C 2.178 178.594 176.300 0.193 0.000 1.024 71 R CA 0.409 56.604 56.100 0.158 0.000 1.053 71 R CB -0.268 30.110 30.300 0.131 0.000 0.987 71 R HN 0.439 nan 8.270 nan 0.000 0.493 72 R N 0.649 121.212 120.500 0.104 0.000 2.091 72 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 72 R C 1.666 178.039 176.300 0.122 0.000 1.136 72 R CA 1.586 57.738 56.100 0.087 0.000 0.959 72 R CB -0.200 30.128 30.300 0.045 0.000 0.856 72 R HN 0.186 nan 8.270 nan 0.000 0.437 73 L N 0.659 121.942 121.223 0.100 0.000 2.291 73 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 73 L C 2.186 179.117 176.870 0.102 0.000 1.120 73 L CA 0.990 55.882 54.840 0.087 0.000 0.799 73 L CB -0.430 41.663 42.059 0.056 0.000 0.925 73 L HN 0.188 nan 8.230 nan 0.000 0.446 74 L N -0.734 120.574 121.223 0.141 0.000 2.201 74 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 74 L C 2.812 179.709 176.870 0.045 0.000 1.105 74 L CA 0.979 55.842 54.840 0.038 0.000 0.775 74 L CB -0.242 41.808 42.059 -0.015 0.000 0.913 74 L HN 0.276 nan 8.230 nan 0.000 0.440 75 R N -0.581 120.179 120.500 0.432 0.000 2.093 75 R HA -0.122 4.218 4.340 -0.000 0.000 0.224 75 R C 2.102 178.534 176.300 0.221 0.000 1.101 75 R CA 0.929 57.353 56.100 0.541 0.000 0.979 75 R CB 0.028 30.566 30.300 0.397 0.000 0.877 75 R HN 0.420 nan 8.270 nan 0.000 0.441 76 Q N 0.402 120.290 119.800 0.147 0.000 1.806 76 Q HA -0.167 4.173 4.340 -0.000 0.000 0.277 76 Q C 2.171 178.212 176.000 0.069 0.000 0.993 76 Q CA 1.561 57.421 55.803 0.094 0.000 0.888 76 Q CB -0.480 28.304 28.738 0.078 0.000 0.941 76 Q HN 0.401 nan 8.270 nan 0.000 0.420 77 A N 0.066 122.915 122.820 0.049 0.000 1.925 77 A HA -0.328 3.992 4.320 -0.000 0.000 0.244 77 A C 1.767 179.360 177.584 0.015 0.000 1.963 77 A CA 3.008 55.059 52.037 0.024 0.000 0.753 77 A CB -1.222 17.778 19.000 0.001 0.000 0.842 77 A HN 0.810 nan 8.150 nan 0.000 0.530 78 G N -4.465 104.337 108.800 0.004 0.000 3.732 78 G HA2 0.258 4.218 3.960 -0.000 0.000 0.220 78 G HA3 0.258 4.218 3.960 -0.000 0.000 0.220 78 G C 0.075 174.957 174.900 -0.030 0.000 0.903 78 G CA 0.207 45.308 45.100 0.002 0.000 0.896 78 G HN 1.078 nan 8.290 nan 0.000 0.685 79 V N 0.909 120.754 119.914 -0.116 0.000 3.264 79 V HA 0.732 4.852 4.120 -0.000 0.000 0.304 79 V C 1.615 177.590 176.094 -0.198 0.000 1.086 79 V CA 0.699 62.827 62.300 -0.287 0.000 1.090 79 V CB 0.320 31.782 31.823 -0.602 0.000 1.112 79 V HN 0.585 nan 8.190 nan 0.000 0.472 80 F N -1.181 118.780 119.950 0.019 0.000 2.537 80 F HA -0.310 4.217 4.527 -0.000 0.000 0.730 80 F C 2.097 177.906 175.800 0.015 0.000 0.486 80 F CA 1.855 59.864 58.000 0.016 0.000 0.752 80 F CB -1.770 37.239 39.000 0.015 0.000 1.614 80 F HN 0.520 nan 8.300 nan 0.000 0.273 81 R N 0.510 121.151 120.500 0.235 0.000 2.168 81 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 81 R C -0.173 176.176 176.300 0.081 0.000 1.123 81 R CA 2.638 58.815 56.100 0.128 0.000 0.928 81 R CB -0.215 30.147 30.300 0.103 0.000 0.873 81 R HN 0.520 nan 8.270 nan 0.000 0.434 82 Q N -0.886 118.949 119.800 0.058 0.000 2.001 82 Q HA -0.089 4.251 4.340 -0.000 0.000 0.269 82 Q C -1.319 174.697 176.000 0.026 0.000 0.749 82 Q CA 0.900 56.724 55.803 0.036 0.000 0.459 82 Q CB -1.018 27.744 28.738 0.040 0.000 0.542 82 Q HN 0.697 nan 8.270 nan 0.000 0.320 83 E N 0.000 120.210 120.200 0.016 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.012 0.000 0.976 83 E CB 0.000 29.709 29.700 0.015 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440