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 1agc_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.161 176.117 0.074 0.000 1.063 1 I CA 0.000 61.304 61.300 0.008 0.000 1.566 1 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 2 Q N 1.540 121.401 119.800 0.101 0.000 2.331 2 Q HA 0.702 5.043 4.340 0.000 0.000 0.272 2 Q C -1.456 174.663 176.000 0.199 0.000 1.062 2 Q CA -0.974 54.941 55.803 0.186 0.000 0.806 2 Q CB 3.098 31.927 28.738 0.152 0.000 1.312 2 Q HN 0.553 nan 8.270 nan 0.000 0.431 3 R N 0.996 121.670 120.500 0.290 0.000 2.561 3 R HA 0.406 4.746 4.340 0.000 0.000 0.297 3 R C -0.665 175.780 176.300 0.242 0.000 0.969 3 R CA -0.674 55.563 56.100 0.228 0.000 0.879 3 R CB 2.291 32.709 30.300 0.197 0.000 1.178 3 R HN 0.436 nan 8.270 nan 0.000 0.445 4 T N 4.060 118.720 114.554 0.177 0.000 2.869 4 T HA 0.259 4.610 4.350 0.000 0.000 0.295 4 T C -2.098 172.651 174.700 0.081 0.000 0.987 4 T CA -1.674 60.508 62.100 0.137 0.000 1.109 4 T CB 0.689 69.631 68.868 0.124 0.000 0.932 4 T HN 0.318 nan 8.240 nan 0.000 0.518 5 P HA 0.180 nan 4.420 nan 0.000 0.268 5 P C -0.766 176.558 177.300 0.040 0.000 1.204 5 P CA -0.158 62.952 63.100 0.017 0.000 0.768 5 P CB 0.553 32.090 31.700 -0.273 0.000 0.842 6 K N 3.017 123.467 120.400 0.082 0.000 2.143 6 K HA 0.532 4.852 4.320 0.000 0.000 0.272 6 K C 0.006 176.642 176.600 0.059 0.000 1.001 6 K CA -0.601 55.728 56.287 0.070 0.000 0.915 6 K CB 0.804 33.353 32.500 0.083 0.000 1.047 6 K HN 0.455 nan 8.250 nan 0.000 0.458 7 I N 2.458 123.071 120.570 0.072 0.000 2.466 7 I HA 0.211 4.381 4.170 0.000 0.000 0.289 7 I C -0.652 175.563 176.117 0.164 0.000 1.026 7 I CA -0.705 60.651 61.300 0.093 0.000 1.078 7 I CB 1.986 40.018 38.000 0.052 0.000 1.249 7 I HN 0.390 nan 8.210 nan 0.000 0.429 8 Q N 5.324 125.283 119.800 0.265 0.000 2.321 8 Q HA 0.582 4.922 4.340 0.000 0.000 0.270 8 Q C -1.376 174.916 176.000 0.486 0.000 1.032 8 Q CA -0.797 55.219 55.803 0.355 0.000 0.784 8 Q CB 3.480 32.419 28.738 0.335 0.000 1.264 8 Q HN 0.410 nan 8.270 nan 0.000 0.448 9 V N 4.058 124.225 119.914 0.423 0.000 2.384 9 V HA 0.596 4.716 4.120 0.000 0.000 0.287 9 V C -0.908 175.506 176.094 0.533 0.000 1.020 9 V CA -0.615 61.875 62.300 0.317 0.000 0.850 9 V CB 0.021 31.996 31.823 0.253 0.000 0.987 9 V HN 0.738 nan 8.190 nan 0.000 0.436 10 Y N 1.772 122.157 120.300 0.141 0.000 2.750 10 Y HA 0.804 5.355 4.550 0.000 0.000 0.335 10 Y C -0.320 175.547 175.900 -0.054 0.000 1.252 10 Y CA -1.328 56.913 58.100 0.234 0.000 1.064 10 Y CB 0.942 39.526 38.460 0.207 0.000 1.321 10 Y HN 0.523 nan 8.280 nan 0.000 0.451 11 S N 0.299 116.098 115.700 0.165 0.000 2.638 11 S HA 0.491 4.961 4.470 0.000 0.000 0.298 11 S C 0.641 175.310 174.600 0.115 0.000 1.111 11 S CA -0.686 57.518 58.200 0.008 0.000 1.027 11 S CB 2.361 65.697 63.200 0.227 0.000 1.064 11 S HN 0.977 nan 8.310 nan 0.000 0.525 12 R N 0.317 120.825 120.500 0.014 0.000 2.081 12 R HA -0.042 4.298 4.340 0.000 0.000 0.235 12 R C 0.041 176.183 176.300 -0.263 0.000 1.131 12 R CA 1.257 57.259 56.100 -0.164 0.000 0.960 12 R CB -0.122 29.985 30.300 -0.322 0.000 0.856 12 R HN 0.750 nan 8.270 nan 0.000 0.436 13 H N -0.772 118.400 119.070 0.170 0.000 2.731 13 H HA 0.353 4.909 4.556 0.000 0.000 0.368 13 H C -2.369 173.060 175.328 0.168 0.000 1.168 13 H CA -2.850 53.281 56.048 0.138 0.000 1.181 13 H CB 1.326 31.155 29.762 0.112 0.000 1.743 13 H HN -0.004 nan 8.280 nan 0.000 0.547 14 P HA 0.016 nan 4.420 nan 0.000 0.265 14 P C -0.579 176.863 177.300 0.236 0.000 1.187 14 P CA 0.026 63.262 63.100 0.226 0.000 0.766 14 P CB 0.410 32.202 31.700 0.154 0.000 0.820 15 A N 2.885 125.879 122.820 0.290 0.000 2.454 15 A HA 0.183 4.503 4.320 0.000 0.000 0.260 15 A C 0.206 177.883 177.584 0.156 0.000 1.106 15 A CA 0.168 52.385 52.037 0.299 0.000 0.780 15 A CB -0.336 18.995 19.000 0.551 0.000 1.044 15 A HN 0.565 nan 8.150 nan 0.000 0.498 16 E N 2.751 123.004 120.200 0.089 0.000 2.255 16 E HA 0.154 4.504 4.350 0.000 0.000 0.256 16 E C -0.954 175.652 176.600 0.009 0.000 0.887 16 E CA -0.843 55.582 56.400 0.042 0.000 0.782 16 E CB 0.647 30.360 29.700 0.022 0.000 1.214 16 E HN 0.760 nan 8.360 nan 0.000 0.417 17 N N 2.115 120.828 118.700 0.023 0.000 2.301 17 N HA -0.026 4.714 4.740 0.000 0.000 0.267 17 N C 0.945 176.446 175.510 -0.015 0.000 1.304 17 N CA 1.642 54.699 53.050 0.012 0.000 0.851 17 N CB 0.822 39.325 38.487 0.026 0.000 1.070 17 N HN 0.922 nan 8.380 nan 0.000 0.483 18 G N 1.105 109.882 108.800 -0.038 0.000 2.241 18 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 18 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 18 G C 0.000 174.858 174.900 -0.071 0.000 0.998 18 G CA -0.022 45.051 45.100 -0.045 0.000 0.621 18 G HN 0.471 nan 8.290 nan 0.000 0.519 19 K N 1.385 121.733 120.400 -0.086 0.000 2.201 19 K HA 0.586 4.907 4.320 0.000 0.000 0.278 19 K C 0.386 176.892 176.600 -0.158 0.000 1.027 19 K CA -0.276 55.954 56.287 -0.094 0.000 0.909 19 K CB 1.548 34.011 32.500 -0.062 0.000 1.062 19 K HN 0.168 nan 8.250 nan 0.000 0.465 20 S N 2.528 118.143 115.700 -0.142 0.000 2.560 20 S HA 0.078 4.549 4.470 0.000 0.000 0.284 20 S C 0.163 174.668 174.600 -0.158 0.000 1.327 20 S CA 0.135 58.224 58.200 -0.185 0.000 1.055 20 S CB 0.101 63.219 63.200 -0.136 0.000 0.868 20 S HN 0.662 nan 8.310 nan 0.000 0.506 21 N N 1.394 119.958 118.700 -0.226 0.000 3.526 21 N HA 0.492 5.232 4.740 0.000 0.000 0.328 21 N C -2.134 173.314 175.510 -0.104 0.000 1.601 21 N CA -0.579 52.461 53.050 -0.017 0.000 0.834 21 N CB 0.512 38.959 38.487 -0.067 0.000 1.983 21 N HN 0.488 nan 8.380 nan 0.000 0.579 22 F N 0.926 121.015 119.950 0.231 0.000 2.539 22 F HA 0.470 4.997 4.527 0.000 0.000 0.318 22 F C -0.337 175.364 175.800 -0.166 0.000 1.135 22 F CA -0.718 57.340 58.000 0.097 0.000 0.915 22 F CB 1.600 40.591 39.000 -0.016 0.000 1.176 22 F HN 0.234 nan 8.300 nan 0.000 0.440 23 L N 5.321 126.275 121.223 -0.449 0.000 2.276 23 L HA 0.506 4.846 4.340 0.000 0.000 0.286 23 L C -0.825 175.748 176.870 -0.495 0.000 1.061 23 L CA -0.056 54.149 54.840 -1.057 0.000 0.807 23 L CB 0.168 41.241 42.059 -1.643 0.000 1.177 23 L HN 0.455 nan 8.230 nan 0.000 0.429 24 N N 3.653 121.997 118.700 -0.594 0.000 2.314 24 N HA 0.446 5.186 4.740 0.000 0.000 0.304 24 N C -1.491 173.764 175.510 -0.424 0.000 1.073 24 N CA -0.346 52.411 53.050 -0.488 0.000 0.822 24 N CB 1.919 39.868 38.487 -0.897 0.000 1.280 24 N HN 0.635 nan 8.380 nan 0.000 0.489 25 c N 3.262 121.819 118.600 -0.071 0.000 2.407 25 c HA 0.432 5.002 4.570 0.000 0.000 0.328 25 c C -1.195 173.082 174.090 0.312 0.000 1.137 25 c CA -0.744 55.637 56.329 0.087 0.000 1.390 25 c CB -1.228 41.310 42.510 0.046 0.000 1.989 25 c HN 0.678 nan 8.230 nan 0.000 0.432 26 Y N 6.634 127.096 120.300 0.269 0.000 2.353 26 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 26 Y C -0.095 175.973 175.900 0.281 0.000 0.972 26 Y CA -0.585 57.713 58.100 0.331 0.000 1.157 26 Y CB 1.313 40.015 38.460 0.403 0.000 1.157 26 Y HN 0.678 nan 8.280 nan 0.000 0.495 27 V N 3.571 123.456 119.914 -0.048 0.000 2.513 27 V HA 0.955 5.075 4.120 0.000 0.000 0.299 27 V C -0.518 175.541 176.094 -0.059 0.000 1.035 27 V CA -0.258 62.005 62.300 -0.063 0.000 0.889 27 V CB 0.904 32.666 31.823 -0.101 0.000 0.988 27 V HN 0.858 nan 8.190 nan 0.000 0.440 28 S N 1.585 117.315 115.700 0.049 0.000 2.656 28 S HA 0.838 5.308 4.470 0.000 0.000 0.273 28 S C 0.607 175.332 174.600 0.209 0.000 1.168 28 S CA 0.034 58.291 58.200 0.095 0.000 0.817 28 S CB 1.111 64.168 63.200 -0.239 0.000 1.146 28 S HN 2.628 nan 8.310 nan 0.000 0.475 29 G N 0.239 109.095 108.800 0.093 0.000 2.153 29 G HA2 -0.190 3.770 3.960 0.000 0.000 0.252 29 G HA3 -0.190 3.770 3.960 0.000 0.000 0.252 29 G C -0.209 174.763 174.900 0.121 0.000 0.994 29 G CA 0.665 45.818 45.100 0.087 0.000 0.698 29 G HN 1.670 nan 8.290 nan 0.000 0.521 30 F N -0.823 119.162 119.950 0.058 0.000 2.450 30 F HA 0.916 5.443 4.527 0.000 0.000 0.328 30 F C 0.109 176.036 175.800 0.213 0.000 1.068 30 F CA -1.991 56.007 58.000 -0.004 0.000 1.007 30 F CB 1.380 40.175 39.000 -0.342 0.000 1.251 30 F HN 0.175 nan 8.300 nan 0.000 0.492 31 H N 1.209 120.469 119.070 0.317 0.000 3.151 31 H HA 0.284 4.840 4.556 0.000 0.000 0.333 31 H C -3.011 172.605 175.328 0.480 0.000 1.093 31 H CA -1.321 54.961 56.048 0.391 0.000 1.342 31 H CB 3.002 32.880 29.762 0.193 0.000 1.983 31 H HN 0.500 nan 8.280 nan 0.000 0.503 32 P HA 0.029 nan 4.420 nan 0.000 0.293 32 P C 0.679 178.084 177.300 0.176 0.000 1.298 32 P CA -0.094 63.111 63.100 0.174 0.000 0.757 32 P CB 0.868 32.645 31.700 0.128 0.000 1.262 33 S N -2.541 112.981 115.700 -0.298 0.000 2.489 33 S HA -0.028 4.442 4.470 0.000 0.000 0.228 33 S C 0.542 175.136 174.600 -0.011 0.000 0.995 33 S CA 0.309 58.217 58.200 -0.487 0.000 0.934 33 S CB -0.879 61.546 63.200 -1.292 0.000 0.771 33 S HN 0.334 nan 8.310 nan 0.000 0.522 34 D N 1.671 122.080 120.400 0.014 0.000 2.417 34 D HA 0.507 5.147 4.640 0.000 0.000 0.250 34 D C -0.427 175.929 176.300 0.092 0.000 1.166 34 D CA 0.448 54.458 54.000 0.015 0.000 0.881 34 D CB 0.863 41.645 40.800 -0.030 0.000 1.164 34 D HN 0.418 nan 8.370 nan 0.000 0.467 35 I N 0.810 121.374 120.570 -0.009 0.000 2.882 35 I HA 0.153 4.323 4.170 0.000 0.000 0.298 35 I C -1.653 174.382 176.117 -0.136 0.000 1.462 35 I CA -0.600 60.641 61.300 -0.099 0.000 1.000 35 I CB 1.969 39.736 38.000 -0.389 0.000 1.340 35 I HN 0.020 nan 8.210 nan 0.000 0.462 36 E N 5.931 126.028 120.200 -0.171 0.000 2.218 36 E HA 0.553 4.903 4.350 0.000 0.000 0.263 36 E C -1.487 174.936 176.600 -0.295 0.000 0.879 36 E CA -0.563 55.725 56.400 -0.188 0.000 0.762 36 E CB 2.690 32.318 29.700 -0.121 0.000 1.166 36 E HN 0.319 nan 8.360 nan 0.000 0.415 37 V N 2.614 122.246 119.914 -0.470 0.000 2.656 37 V HA 0.400 4.520 4.120 0.000 0.000 0.307 37 V C -0.576 175.246 176.094 -0.454 0.000 1.051 37 V CA -0.881 61.058 62.300 -0.602 0.000 0.893 37 V CB 2.324 33.441 31.823 -1.177 0.000 0.999 37 V HN 0.510 nan 8.190 nan 0.000 0.426 38 D N 3.521 123.759 120.400 -0.271 0.000 2.498 38 D HA 0.551 5.191 4.640 0.000 0.000 0.247 38 D C -0.758 175.477 176.300 -0.109 0.000 1.070 38 D CA -0.277 53.635 54.000 -0.148 0.000 0.842 38 D CB 2.737 43.482 40.800 -0.092 0.000 1.361 38 D HN 0.315 nan 8.370 nan 0.000 0.484 39 L N 2.414 123.601 121.223 -0.060 0.000 2.289 39 L HA 0.463 4.803 4.340 0.000 0.000 0.285 39 L C -0.219 176.653 176.870 0.003 0.000 1.049 39 L CA -0.606 54.216 54.840 -0.030 0.000 0.804 39 L CB 0.984 43.025 42.059 -0.030 0.000 1.195 39 L HN 0.147 nan 8.230 nan 0.000 0.428 40 L N 4.006 125.244 121.223 0.026 0.000 2.346 40 L HA 0.523 4.863 4.340 0.000 0.000 0.274 40 L C -0.254 176.625 176.870 0.015 0.000 1.007 40 L CA -0.670 54.181 54.840 0.018 0.000 0.818 40 L CB 2.128 44.187 42.059 -0.000 0.000 1.284 40 L HN 0.509 nan 8.230 nan 0.000 0.424 41 K N 3.549 123.910 120.400 -0.065 0.000 2.521 41 K HA 0.269 4.589 4.320 0.000 0.000 0.248 41 K C -0.522 175.955 176.600 -0.205 0.000 0.978 41 K CA -0.385 55.738 56.287 -0.274 0.000 0.947 41 K CB 0.429 32.829 32.500 -0.167 0.000 1.165 41 K HN 0.657 nan 8.250 nan 0.000 0.445 42 N N 3.127 121.700 118.700 -0.211 0.000 2.754 42 N HA -0.192 4.548 4.740 0.000 0.000 0.248 42 N C 0.511 175.983 175.510 -0.065 0.000 1.093 42 N CA 1.387 54.367 53.050 -0.117 0.000 0.699 42 N CB -1.264 37.160 38.487 -0.106 0.000 1.016 42 N HN 1.091 nan 8.380 nan 0.000 0.552 43 G N -1.352 107.417 108.800 -0.051 0.000 2.225 43 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 43 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 43 G C -0.054 174.830 174.900 -0.027 0.000 0.988 43 G CA 0.771 45.853 45.100 -0.030 0.000 0.625 43 G HN 0.496 nan 8.290 nan 0.000 0.527 44 E N 0.272 120.453 120.200 -0.033 0.000 2.231 44 E HA 0.620 4.971 4.350 0.000 0.000 0.277 44 E C 0.603 177.194 176.600 -0.015 0.000 0.999 44 E CA -0.910 55.477 56.400 -0.022 0.000 0.827 44 E CB 0.637 30.324 29.700 -0.021 0.000 1.101 44 E HN 0.392 nan 8.360 nan 0.000 0.393 45 R N 3.427 123.920 120.500 -0.011 0.000 2.537 45 R HA 0.166 4.507 4.340 0.000 0.000 0.280 45 R C -0.340 175.963 176.300 0.005 0.000 1.058 45 R CA -0.140 55.956 56.100 -0.007 0.000 1.057 45 R CB 0.268 30.561 30.300 -0.011 0.000 0.973 45 R HN 0.551 nan 8.270 nan 0.000 0.438 46 I N 4.296 124.875 120.570 0.015 0.000 2.428 46 I HA 0.027 4.197 4.170 0.000 0.000 0.289 46 I C 1.036 177.165 176.117 0.020 0.000 1.019 46 I CA 0.030 61.347 61.300 0.029 0.000 1.351 46 I CB 1.750 39.778 38.000 0.047 0.000 1.412 46 I HN 0.755 nan 8.210 nan 0.000 0.513 47 E N 3.497 123.709 120.200 0.019 0.000 2.140 47 E HA -0.054 4.296 4.350 0.000 0.000 0.191 47 E C 0.398 177.006 176.600 0.013 0.000 0.973 47 E CA 0.653 57.062 56.400 0.015 0.000 0.829 47 E CB 0.152 29.859 29.700 0.013 0.000 0.781 47 E HN 0.308 nan 8.360 nan 0.000 0.466 48 K N 1.545 121.952 120.400 0.011 0.000 3.006 48 K HA 0.123 4.444 4.320 0.000 0.000 0.265 48 K C -1.204 175.385 176.600 -0.017 0.000 1.279 48 K CA 0.030 56.318 56.287 0.001 0.000 1.229 48 K CB 0.281 32.787 32.500 0.010 0.000 1.555 48 K HN -0.123 nan 8.250 nan 0.000 0.300 49 V N 1.371 121.274 119.914 -0.018 0.000 2.334 49 V HA 0.232 4.352 4.120 0.000 0.000 0.281 49 V C 0.364 176.398 176.094 -0.100 0.000 1.016 49 V CA -0.829 61.447 62.300 -0.040 0.000 0.832 49 V CB 1.278 33.128 31.823 0.045 0.000 0.999 49 V HN 0.421 nan 8.190 nan 0.000 0.439 50 E N 3.016 122.999 120.200 -0.362 0.000 2.267 50 E HA 0.686 5.036 4.350 0.000 0.000 0.258 50 E C -0.949 175.275 176.600 -0.627 0.000 1.074 50 E CA -0.628 55.446 56.400 -0.543 0.000 0.915 50 E CB 1.671 30.920 29.700 -0.752 0.000 1.186 50 E HN 0.967 nan 8.360 nan 0.000 0.439 51 H N -2.845 115.931 119.070 -0.490 0.000 3.042 51 H HA 0.345 4.902 4.556 0.000 0.000 0.346 51 H C -1.029 174.237 175.328 -0.102 0.000 1.294 51 H CA -1.030 54.770 56.048 -0.412 0.000 1.141 51 H CB 0.553 29.709 29.762 -1.011 0.000 1.872 51 H HN 0.391 nan 8.280 nan 0.000 0.541 52 S N 0.591 116.375 115.700 0.140 0.000 2.600 52 S HA 0.154 4.624 4.470 0.000 0.000 0.265 52 S C -0.333 174.346 174.600 0.132 0.000 1.325 52 S CA -0.713 57.572 58.200 0.142 0.000 1.002 52 S CB 0.473 63.797 63.200 0.208 0.000 0.921 52 S HN 0.642 nan 8.310 nan 0.000 0.554 53 D N 0.999 121.446 120.400 0.078 0.000 2.350 53 D HA 0.200 4.840 4.640 0.000 0.000 0.249 53 D C 0.104 176.436 176.300 0.054 0.000 1.119 53 D CA -0.354 53.684 54.000 0.063 0.000 0.886 53 D CB 0.565 41.383 40.800 0.030 0.000 1.195 53 D HN 0.502 nan 8.370 nan 0.000 0.437 54 L N 2.180 123.439 121.223 0.060 0.000 2.601 54 L HA 0.064 4.404 4.340 0.000 0.000 0.277 54 L C 0.227 177.104 176.870 0.013 0.000 1.219 54 L CA 1.119 55.982 54.840 0.038 0.000 0.915 54 L CB 0.138 42.217 42.059 0.032 0.000 1.160 54 L HN 0.286 nan 8.230 nan 0.000 0.494 55 S N 3.523 119.140 115.700 -0.139 0.000 2.705 55 S HA 0.874 5.344 4.470 0.000 0.000 0.280 55 S C -1.211 173.182 174.600 -0.344 0.000 1.174 55 S CA -0.408 57.617 58.200 -0.291 0.000 0.823 55 S CB 0.882 63.802 63.200 -0.466 0.000 1.162 55 S HN 0.542 nan 8.310 nan 0.000 0.487 56 F N -0.635 119.112 119.950 -0.339 0.000 2.662 56 F HA 0.825 5.352 4.527 0.000 0.000 0.312 56 F C -0.191 175.631 175.800 0.036 0.000 1.113 56 F CA -0.963 56.876 58.000 -0.268 0.000 0.951 56 F CB 0.797 39.500 39.000 -0.494 0.000 1.344 56 F HN 0.385 nan 8.300 nan 0.000 0.462 57 S N 0.243 116.110 115.700 0.279 0.000 2.686 57 S HA 0.240 4.710 4.470 0.000 0.000 0.270 57 S C 1.021 175.603 174.600 -0.029 0.000 1.194 57 S CA -0.694 57.587 58.200 0.136 0.000 0.990 57 S CB 1.261 64.530 63.200 0.115 0.000 1.029 57 S HN 0.820 nan 8.310 nan 0.000 0.560 58 K N 0.896 121.217 120.400 -0.131 0.000 2.211 58 K HA -0.176 4.144 4.320 0.000 0.000 0.204 58 K C 0.764 177.111 176.600 -0.422 0.000 1.047 58 K CA 1.728 57.848 56.287 -0.278 0.000 0.935 58 K CB -0.181 32.208 32.500 -0.184 0.000 0.728 58 K HN 0.676 nan 8.250 nan 0.000 0.452 59 D N -1.977 118.280 120.400 -0.238 0.000 2.325 59 D HA -0.089 4.551 4.640 0.000 0.000 0.225 59 D C -0.273 176.008 176.300 -0.032 0.000 1.096 59 D CA -0.094 53.807 54.000 -0.166 0.000 0.844 59 D CB -0.535 40.247 40.800 -0.030 0.000 0.925 59 D HN 0.453 nan 8.370 nan 0.000 0.513 60 W N 0.180 121.475 121.300 -0.008 0.000 1.828 60 W HA -0.283 4.378 4.660 0.000 0.000 0.253 60 W C 0.290 176.608 176.519 -0.335 0.000 1.019 60 W CA 0.455 57.676 57.345 -0.205 0.000 0.447 60 W CB -2.449 26.824 29.460 -0.313 0.000 2.033 60 W HN 0.186 nan 8.180 nan 0.000 1.268 61 S N 0.783 116.486 115.700 0.006 0.000 2.565 61 S HA 0.592 5.063 4.470 0.000 0.000 0.276 61 S C -0.160 174.268 174.600 -0.286 0.000 1.326 61 S CA -0.692 57.454 58.200 -0.090 0.000 1.045 61 S CB 0.808 64.011 63.200 0.005 0.000 0.918 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 1.699 121.398 119.950 -0.418 0.000 2.378 62 F HA 0.538 5.065 4.527 0.000 0.000 0.319 62 F C 0.302 175.720 175.800 -0.636 0.000 1.155 62 F CA -0.509 57.120 58.000 -0.617 0.000 1.157 62 F CB 0.582 39.011 39.000 -0.951 0.000 1.252 62 F HN 0.764 nan 8.300 nan 0.000 0.550 63 Y N -0.640 119.638 120.300 -0.036 0.000 2.544 63 Y HA 0.820 5.370 4.550 0.000 0.000 0.342 63 Y C -2.059 173.995 175.900 0.257 0.000 1.062 63 Y CA -1.956 56.185 58.100 0.068 0.000 1.023 63 Y CB 1.053 39.532 38.460 0.033 0.000 1.308 63 Y HN 0.479 nan 8.280 nan 0.000 0.457 64 L N 3.715 125.224 121.223 0.478 0.000 2.472 64 L HA 0.540 4.880 4.340 0.000 0.000 0.260 64 L C -1.725 175.457 176.870 0.520 0.000 0.963 64 L CA -1.045 54.056 54.840 0.435 0.000 0.829 64 L CB 2.626 44.917 42.059 0.386 0.000 1.348 64 L HN 0.748 nan 8.230 nan 0.000 0.408 65 L N 2.373 123.879 121.223 0.471 0.000 2.298 65 L HA 0.552 4.892 4.340 0.000 0.000 0.284 65 L C -1.434 175.652 176.870 0.361 0.000 1.013 65 L CA 0.031 55.176 54.840 0.507 0.000 0.824 65 L CB 0.916 43.217 42.059 0.404 0.000 1.221 65 L HN 0.269 nan 8.230 nan 0.000 0.418 66 Y N 5.485 125.960 120.300 0.292 0.000 2.342 66 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 66 Y C -0.572 175.446 175.900 0.195 0.000 1.067 66 Y CA -0.170 58.040 58.100 0.183 0.000 1.128 66 Y CB 1.416 39.911 38.460 0.057 0.000 1.200 66 Y HN 0.598 nan 8.280 nan 0.000 0.464 67 Y N -0.879 119.495 120.300 0.123 0.000 2.597 67 Y HA 0.804 5.354 4.550 0.000 0.000 0.340 67 Y C -0.935 175.021 175.900 0.093 0.000 1.097 67 Y CA -1.343 56.786 58.100 0.049 0.000 1.037 67 Y CB 1.837 40.305 38.460 0.013 0.000 1.305 67 Y HN 0.511 nan 8.280 nan 0.000 0.463 68 T N 0.830 115.512 114.554 0.214 0.000 2.942 68 T HA 0.286 4.637 4.350 0.000 0.000 0.327 68 T C -1.603 173.137 174.700 0.066 0.000 1.360 68 T CA -0.629 61.544 62.100 0.122 0.000 1.055 68 T CB 1.715 70.576 68.868 -0.012 0.000 1.261 68 T HN 0.872 nan 8.240 nan 0.000 0.485 69 E N 1.846 121.993 120.200 -0.088 0.000 2.383 69 E HA 0.561 4.912 4.350 0.000 0.000 0.264 69 E C -0.837 175.714 176.600 -0.081 0.000 1.050 69 E CA -0.203 55.933 56.400 -0.441 0.000 0.896 69 E CB 0.416 29.880 29.700 -0.392 0.000 0.982 69 E HN 0.441 nan 8.360 nan 0.000 0.424 70 F N -0.257 119.454 119.950 -0.398 0.000 2.725 70 F HA 0.412 4.939 4.527 0.000 0.000 0.309 70 F C -1.613 174.033 175.800 -0.255 0.000 1.132 70 F CA -1.027 56.793 58.000 -0.301 0.000 0.957 70 F CB 1.195 39.904 39.000 -0.484 0.000 1.286 70 F HN 0.151 nan 8.300 nan 0.000 0.440 71 T N 4.138 118.436 114.554 -0.426 0.000 2.912 71 T HA 0.500 4.850 4.350 0.000 0.000 0.326 71 T C -2.799 171.645 174.700 -0.426 0.000 1.080 71 T CA -1.163 60.665 62.100 -0.454 0.000 1.000 71 T CB 1.125 69.884 68.868 -0.181 0.000 1.008 71 T HN 0.387 nan 8.240 nan 0.000 0.473 72 P HA 0.264 nan 4.420 nan 0.000 0.268 72 P C -0.029 177.289 177.300 0.031 0.000 1.208 72 P CA -0.090 62.903 63.100 -0.177 0.000 0.777 72 P CB 0.504 32.173 31.700 -0.051 0.000 0.875 73 T N -3.112 111.546 114.554 0.172 0.000 2.787 73 T HA 0.277 4.628 4.350 0.000 0.000 0.297 73 T C 0.667 175.448 174.700 0.134 0.000 1.221 73 T CA -0.684 61.484 62.100 0.113 0.000 1.006 73 T CB 1.533 70.459 68.868 0.098 0.000 1.328 73 T HN 0.380 nan 8.240 nan 0.000 0.509 74 E N 0.212 120.462 120.200 0.083 0.000 2.216 74 E HA -0.077 4.273 4.350 0.000 0.000 0.192 74 E C 1.742 178.384 176.600 0.071 0.000 0.988 74 E CA 1.046 57.487 56.400 0.068 0.000 0.834 74 E CB 0.016 29.739 29.700 0.038 0.000 0.772 74 E HN 0.702 nan 8.360 nan 0.000 0.479 75 K N 0.065 120.506 120.400 0.069 0.000 2.167 75 K HA 0.008 4.328 4.320 0.000 0.000 0.203 75 K C 0.214 176.849 176.600 0.058 0.000 1.052 75 K CA 0.671 56.989 56.287 0.052 0.000 0.956 75 K CB 0.113 32.635 32.500 0.036 0.000 0.735 75 K HN -0.113 nan 8.250 nan 0.000 0.451 76 D N 2.487 122.947 120.400 0.099 0.000 2.351 76 D HA 0.099 4.739 4.640 0.000 0.000 0.251 76 D C -0.447 175.907 176.300 0.090 0.000 1.137 76 D CA 0.193 54.224 54.000 0.052 0.000 0.879 76 D CB 1.059 41.907 40.800 0.079 0.000 1.181 76 D HN 0.176 nan 8.370 nan 0.000 0.448 77 E N 1.902 122.067 120.200 -0.058 0.000 2.156 77 E HA 0.251 4.602 4.350 0.000 0.000 0.279 77 E C -0.711 175.824 176.600 -0.108 0.000 0.965 77 E CA -0.528 55.895 56.400 0.038 0.000 0.789 77 E CB 1.317 31.029 29.700 0.020 0.000 1.098 77 E HN 0.357 nan 8.360 nan 0.000 0.397 78 Y N 0.374 120.843 120.300 0.282 0.000 2.468 78 Y HA 0.626 5.176 4.550 0.000 0.000 0.342 78 Y C 0.297 176.304 175.900 0.179 0.000 1.021 78 Y CA -0.623 57.599 58.100 0.203 0.000 1.079 78 Y CB 2.176 40.741 38.460 0.175 0.000 1.226 78 Y HN 0.571 nan 8.280 nan 0.000 0.460 79 A N 0.740 123.695 122.820 0.224 0.000 2.609 79 A HA 0.676 4.996 4.320 0.000 0.000 0.291 79 A C -1.876 175.750 177.584 0.069 0.000 1.096 79 A CA -0.723 51.401 52.037 0.145 0.000 0.684 79 A CB 1.124 20.180 19.000 0.093 0.000 1.282 79 A HN 0.805 nan 8.150 nan 0.000 0.412 80 c N 0.646 119.273 118.600 0.045 0.000 2.379 80 c HA 0.837 5.407 4.570 0.000 0.000 0.323 80 c C 0.009 174.081 174.090 -0.030 0.000 1.262 80 c CA -0.454 55.868 56.329 -0.012 0.000 1.581 80 c CB 0.498 43.004 42.510 -0.007 0.000 2.221 80 c HN 0.876 nan 8.230 nan 0.000 0.497 81 R N 4.644 125.102 120.500 -0.070 0.000 2.360 81 R HA 0.746 5.087 4.340 0.000 0.000 0.318 81 R C -1.693 174.533 176.300 -0.123 0.000 0.950 81 R CA -0.299 55.758 56.100 -0.073 0.000 0.837 81 R CB 1.218 31.481 30.300 -0.060 0.000 1.165 81 R HN 0.647 nan 8.270 nan 0.000 0.458 82 V N 4.338 124.185 119.914 -0.112 0.000 2.540 82 V HA 0.405 4.526 4.120 0.000 0.000 0.302 82 V C -0.446 175.583 176.094 -0.109 0.000 1.035 82 V CA -0.885 61.323 62.300 -0.153 0.000 0.873 82 V CB 1.807 33.532 31.823 -0.163 0.000 0.992 82 V HN 0.836 nan 8.190 nan 0.000 0.428 83 N N 2.154 120.784 118.700 -0.117 0.000 2.296 83 N HA 0.509 5.249 4.740 0.000 0.000 0.294 83 N C -1.488 174.002 175.510 -0.032 0.000 1.033 83 N CA -0.539 52.472 53.050 -0.065 0.000 0.839 83 N CB 1.349 39.796 38.487 -0.066 0.000 1.395 83 N HN 0.923 nan 8.380 nan 0.000 0.479 84 H N 2.556 121.556 119.070 -0.116 0.000 3.016 84 H HA 0.115 4.671 4.556 0.000 0.000 0.362 84 H C 0.304 175.606 175.328 -0.042 0.000 1.233 84 H CA -0.616 55.371 56.048 -0.101 0.000 1.124 84 H CB 2.148 31.837 29.762 -0.122 0.000 1.850 84 H HN 0.357 nan 8.280 nan 0.000 0.549 85 V N 2.814 122.347 119.914 -0.635 0.000 2.439 85 V HA -0.266 3.855 4.120 0.000 0.000 0.253 85 V C 2.147 178.132 176.094 -0.182 0.000 1.074 85 V CA 3.098 65.172 62.300 -0.377 0.000 1.076 85 V CB -0.652 30.941 31.823 -0.382 0.000 0.664 85 V HN 0.934 nan 8.190 nan 0.000 0.461 86 T N -2.108 112.396 114.554 -0.083 0.000 3.163 86 T HA 0.115 4.465 4.350 0.000 0.000 0.260 86 T C 0.511 175.256 174.700 0.075 0.000 1.156 86 T CA 0.333 62.490 62.100 0.095 0.000 1.072 86 T CB -0.439 68.588 68.868 0.266 0.000 0.937 86 T HN 0.375 nan 8.240 nan 0.000 0.528 87 L N 1.439 122.690 121.223 0.047 0.000 2.322 87 L HA 0.408 4.748 4.340 0.000 0.000 0.281 87 L C 1.179 178.050 176.870 0.002 0.000 1.014 87 L CA -0.849 54.010 54.840 0.030 0.000 0.815 87 L CB 1.995 44.074 42.059 0.034 0.000 1.247 87 L HN 0.055 nan 8.230 nan 0.000 0.421 88 S N 1.465 117.167 115.700 0.003 0.000 2.345 88 S HA -0.087 4.383 4.470 0.000 0.000 0.220 88 S C 0.429 175.023 174.600 -0.010 0.000 1.031 88 S CA 0.875 59.072 58.200 -0.004 0.000 0.996 88 S CB -0.095 63.105 63.200 0.000 0.000 0.882 88 S HN 0.641 nan 8.310 nan 0.000 0.445 89 Q N 0.167 119.963 119.800 -0.008 0.000 2.496 89 Q HA 0.530 4.870 4.340 0.000 0.000 0.286 89 Q C -3.027 172.964 176.000 -0.014 0.000 1.103 89 Q CA -2.204 53.592 55.803 -0.012 0.000 0.813 89 Q CB 0.968 29.701 28.738 -0.009 0.000 1.444 89 Q HN 0.008 nan 8.270 nan 0.000 0.443 90 P HA 0.021 nan 4.420 nan 0.000 0.268 90 P C -1.296 175.992 177.300 -0.021 0.000 1.205 90 P CA -0.121 62.962 63.100 -0.029 0.000 0.771 90 P CB 0.507 32.183 31.700 -0.039 0.000 0.858 91 K N 3.287 123.673 120.400 -0.024 0.000 2.183 91 K HA 0.441 4.761 4.320 0.000 0.000 0.274 91 K C -0.802 175.789 176.600 -0.015 0.000 1.009 91 K CA -0.477 55.803 56.287 -0.012 0.000 0.888 91 K CB 0.399 32.895 32.500 -0.005 0.000 1.078 91 K HN 0.405 nan 8.250 nan 0.000 0.459 92 I N 4.699 125.269 120.570 -0.001 0.000 2.362 92 I HA 0.226 4.397 4.170 0.000 0.000 0.289 92 I C -0.871 175.263 176.117 0.028 0.000 0.994 92 I CA -1.082 60.222 61.300 0.007 0.000 1.158 92 I CB 1.933 39.938 38.000 0.008 0.000 1.315 92 I HN 0.287 nan 8.210 nan 0.000 0.451 93 V N 6.800 126.740 119.914 0.043 0.000 2.409 93 V HA 0.324 4.445 4.120 0.000 0.000 0.291 93 V C 0.006 176.163 176.094 0.105 0.000 1.020 93 V CA -0.875 61.468 62.300 0.072 0.000 0.848 93 V CB 1.720 33.594 31.823 0.085 0.000 0.990 93 V HN 0.615 nan 8.190 nan 0.000 0.430 94 K N 3.158 123.626 120.400 0.114 0.000 2.174 94 K HA 0.240 4.560 4.320 0.000 0.000 0.275 94 K C -0.577 176.164 176.600 0.235 0.000 1.015 94 K CA -0.484 55.897 56.287 0.157 0.000 0.933 94 K CB 1.023 33.588 32.500 0.108 0.000 1.025 94 K HN 0.679 nan 8.250 nan 0.000 0.463 95 W N 4.386 125.746 121.300 0.101 0.000 2.308 95 W HA 0.024 4.684 4.660 0.001 0.000 0.324 95 W C -0.487 176.106 176.519 0.123 0.000 1.387 95 W CA -0.110 57.303 57.345 0.114 0.000 1.250 95 W CB 0.333 29.868 29.460 0.124 0.000 1.257 95 W HN 0.405 nan 8.180 nan 0.000 0.554 96 D N 5.779 126.042 120.400 -0.227 0.000 2.440 96 D HA 0.133 4.773 4.640 0.000 0.000 0.239 96 D C 1.280 177.224 176.300 -0.593 0.000 1.084 96 D CA -0.426 53.365 54.000 -0.347 0.000 0.843 96 D CB 0.981 41.725 40.800 -0.094 0.000 1.097 96 D HN 0.668 nan 8.370 nan 0.000 0.531 97 R N 2.535 122.511 120.500 -0.874 0.000 2.226 97 R HA -0.142 4.198 4.340 0.000 0.000 0.246 97 R C -0.102 176.102 176.300 -0.160 0.000 1.161 97 R CA 1.343 57.054 56.100 -0.649 0.000 0.997 97 R CB 0.296 30.276 30.300 -0.535 0.000 0.870 97 R HN 0.347 nan 8.270 nan 0.000 0.465 98 D N -0.546 119.776 120.400 -0.129 0.000 2.463 98 D HA 0.102 4.742 4.640 0.000 0.000 0.224 98 D C -0.294 176.013 176.300 0.012 0.000 1.174 98 D CA 0.142 54.124 54.000 -0.030 0.000 0.829 98 D CB 0.562 41.339 40.800 -0.038 0.000 0.993 98 D HN 0.118 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.629 119.600 0.048 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.351 55.300 0.085 0.000 0.988 99 M CB 0.000 32.651 32.600 0.086 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411