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 2hzf_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHQMAEEFVQ QRLANNKVTI FVKYTCPFCR NALDILNKFS FKRGAYEIVD DATA SEQUENCE IKEFKPENEL RDYFEQITGG KTVPRIFFGK TSIGGYSDLL EIDNMDALGD DATA SEQUENCE ILSSIGVLRT 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.382 175.328 0.090 0.000 0.993 -2 H CA 0.000 56.072 56.048 0.041 0.000 1.023 -2 H CB 0.000 29.784 29.762 0.037 0.000 1.292 -1 H N 0.922 120.023 119.070 0.050 0.000 3.267 -1 H HA 0.257 4.820 4.556 0.012 0.000 0.319 -1 H C -0.973 174.360 175.328 0.009 0.000 1.191 -1 H CA -0.176 55.876 56.048 0.007 0.000 1.562 -1 H CB 1.120 30.899 29.762 0.029 0.000 2.076 -1 H HN 0.104 nan 8.280 nan 0.000 0.429 0 Q N 5.120 124.705 119.800 -0.359 0.000 2.327 0 Q HA 0.271 4.618 4.340 0.011 0.000 0.254 0 Q C -0.343 175.546 176.000 -0.185 0.000 0.952 0 Q CA -0.760 54.945 55.803 -0.163 0.000 0.884 0 Q CB 0.717 29.451 28.738 -0.007 0.000 1.224 0 Q HN 0.556 nan 8.270 nan 0.000 0.422 1 M N 2.517 122.106 119.600 -0.018 0.000 2.235 1 M HA 0.128 4.615 4.480 0.011 0.000 0.351 1 M C 0.913 177.171 176.300 -0.069 0.000 1.178 1 M CA 0.127 55.438 55.300 0.019 0.000 1.143 1 M CB 0.771 33.366 32.600 -0.008 0.000 1.530 1 M HN 0.927 nan 8.290 nan 0.000 0.461 2 A N 2.441 125.116 122.820 -0.243 0.000 1.917 2 A HA -0.204 4.123 4.320 0.011 0.000 0.219 2 A C 2.004 179.092 177.584 -0.827 0.000 1.182 2 A CA 2.207 53.748 52.037 -0.826 0.000 0.633 2 A CB -0.725 17.819 19.000 -0.761 0.000 0.819 2 A HN 0.944 nan 8.150 nan 0.000 0.448 3 E N -0.159 119.468 120.200 -0.954 0.000 2.085 3 E HA -0.259 4.098 4.350 0.011 0.000 0.194 3 E C 1.879 178.164 176.600 -0.525 0.000 0.994 3 E CA 1.606 57.281 56.400 -1.207 0.000 0.801 3 E CB -0.151 29.139 29.700 -0.684 0.000 0.743 3 E HN 0.789 nan 8.360 nan 0.000 0.453 4 E N -0.296 119.731 120.200 -0.287 0.000 2.072 4 E HA -0.154 4.203 4.350 0.011 0.000 0.190 4 E C 1.883 178.439 176.600 -0.073 0.000 0.982 4 E CA 0.915 57.240 56.400 -0.125 0.000 0.803 4 E CB -0.284 29.384 29.700 -0.054 0.000 0.755 4 E HN 0.275 nan 8.360 nan 0.000 0.453 5 F N 1.582 121.406 119.950 -0.209 0.000 2.091 5 F HA -0.277 4.259 4.527 0.015 0.000 0.299 5 F C 2.075 177.818 175.800 -0.095 0.000 1.103 5 F CA 1.332 59.253 58.000 -0.133 0.000 1.228 5 F CB -0.308 38.556 39.000 -0.226 0.000 0.984 5 F HN -0.198 nan 8.300 nan 0.000 0.477 6 V N 0.248 120.058 119.914 -0.174 0.000 2.270 6 V HA -0.265 3.862 4.120 0.011 0.000 0.245 6 V C 2.429 178.455 176.094 -0.115 0.000 1.043 6 V CA 2.027 64.225 62.300 -0.170 0.000 1.014 6 V CB -0.729 30.975 31.823 -0.197 0.000 0.645 6 V HN 0.343 nan 8.190 nan 0.000 0.447 7 Q N -0.300 119.422 119.800 -0.131 0.000 2.172 7 Q HA -0.167 4.179 4.340 0.011 0.000 0.200 7 Q C 2.250 178.199 176.000 -0.086 0.000 0.964 7 Q CA 1.216 56.965 55.803 -0.091 0.000 0.855 7 Q CB -0.338 28.364 28.738 -0.059 0.000 0.918 7 Q HN 0.701 nan 8.270 nan 0.000 0.444 8 Q N 0.139 119.880 119.800 -0.099 0.000 2.297 8 Q HA -0.130 4.216 4.340 0.011 0.000 0.208 8 Q C 1.482 177.417 176.000 -0.109 0.000 0.981 8 Q CA 1.022 56.770 55.803 -0.091 0.000 0.876 8 Q CB -0.038 28.647 28.738 -0.089 0.000 0.921 8 Q HN 0.222 nan 8.270 nan 0.000 0.446 9 R N -0.466 119.953 120.500 -0.136 0.000 2.334 9 R HA 0.208 4.555 4.340 0.011 0.000 0.216 9 R C 0.045 176.271 176.300 -0.123 0.000 0.905 9 R CA -0.095 55.910 56.100 -0.159 0.000 1.064 9 R CB 0.469 30.621 30.300 -0.246 0.000 1.046 9 R HN 0.088 nan 8.270 nan 0.000 0.508 10 L N 0.241 121.409 121.223 -0.092 0.000 2.360 10 L HA 0.674 5.021 4.340 0.011 0.000 0.271 10 L C -0.078 176.774 176.870 -0.031 0.000 1.057 10 L CA -0.870 53.929 54.840 -0.067 0.000 0.803 10 L CB 1.588 43.588 42.059 -0.098 0.000 1.207 10 L HN 0.006 nan 8.230 nan 0.000 0.445 11 A N 1.046 123.867 122.820 0.001 0.000 2.609 11 A HA 0.407 4.734 4.320 0.011 0.000 0.291 11 A C 0.013 177.618 177.584 0.034 0.000 1.096 11 A CA -0.686 51.357 52.037 0.010 0.000 0.684 11 A CB 1.272 20.271 19.000 -0.002 0.000 1.282 11 A HN 0.676 nan 8.150 nan 0.000 0.412 12 N N 0.390 119.109 118.700 0.032 0.000 2.120 12 N HA -0.111 4.636 4.740 0.011 0.000 0.188 12 N C 0.082 175.617 175.510 0.042 0.000 1.024 12 N CA 1.739 54.815 53.050 0.042 0.000 0.852 12 N CB -0.218 38.289 38.487 0.033 0.000 1.003 12 N HN 0.686 nan 8.380 nan 0.000 0.424 13 N N 0.261 118.978 118.700 0.028 0.000 2.908 13 N HA 0.164 4.911 4.740 0.011 0.000 0.316 13 N C -0.809 174.712 175.510 0.018 0.000 1.619 13 N CA -0.174 52.888 53.050 0.020 0.000 1.045 13 N CB 0.846 39.343 38.487 0.016 0.000 1.357 13 N HN 0.096 nan 8.380 nan 0.000 0.501 14 K N 0.289 120.703 120.400 0.023 0.000 2.542 14 K HA 0.389 4.716 4.320 0.011 0.000 0.259 14 K C -1.692 174.929 176.600 0.036 0.000 0.932 14 K CA -0.632 55.664 56.287 0.014 0.000 0.820 14 K CB 1.849 34.354 32.500 0.008 0.000 1.345 14 K HN -0.122 nan 8.250 nan 0.000 0.432 15 V N 2.860 122.771 119.914 -0.005 0.000 2.370 15 V HA 0.386 4.513 4.120 0.011 0.000 0.279 15 V C -0.517 175.650 176.094 0.123 0.000 1.029 15 V CA -0.321 62.032 62.300 0.088 0.000 0.870 15 V CB 1.484 33.264 31.823 -0.071 0.000 0.984 15 V HN 0.815 nan 8.190 nan 0.000 0.451 16 T N 6.595 121.256 114.554 0.179 0.000 2.812 16 T HA 0.615 4.972 4.350 0.011 0.000 0.282 16 T C -0.544 174.234 174.700 0.129 0.000 0.990 16 T CA -0.198 61.911 62.100 0.015 0.000 0.960 16 T CB 1.484 70.313 68.868 -0.065 0.000 0.948 16 T HN 0.560 nan 8.240 nan 0.000 0.438 17 I N 3.163 123.709 120.570 -0.040 0.000 2.436 17 I HA 0.579 4.756 4.170 0.011 0.000 0.289 17 I C -1.526 174.537 176.117 -0.091 0.000 1.010 17 I CA -1.259 60.091 61.300 0.083 0.000 1.098 17 I CB 0.969 39.063 38.000 0.157 0.000 1.266 17 I HN 0.528 nan 8.210 nan 0.000 0.434 18 F N 7.420 127.459 119.950 0.148 0.000 2.405 18 F HA 0.541 5.072 4.527 0.006 0.000 0.355 18 F C 0.208 176.084 175.800 0.128 0.000 1.121 18 F CA -0.471 57.635 58.000 0.177 0.000 1.112 18 F CB 1.595 40.773 39.000 0.296 0.000 1.126 18 F HN 0.245 nan 8.300 nan 0.000 0.481 19 V N 0.313 120.393 119.914 0.277 0.000 3.141 19 V HA 0.678 4.805 4.120 0.011 0.000 0.312 19 V C -1.020 175.200 176.094 0.210 0.000 1.157 19 V CA -1.217 61.199 62.300 0.193 0.000 1.041 19 V CB 2.239 34.134 31.823 0.120 0.000 1.071 19 V HN 0.654 nan 8.190 nan 0.000 0.441 20 K N 0.174 120.672 120.400 0.164 0.000 2.259 20 K HA 0.425 4.752 4.320 0.011 0.000 0.249 20 K C 0.267 176.951 176.600 0.140 0.000 0.942 20 K CA -0.597 55.791 56.287 0.167 0.000 0.816 20 K CB 2.086 34.676 32.500 0.150 0.000 1.155 20 K HN 0.840 nan 8.250 nan 0.000 0.428 21 Y N 1.907 122.245 120.300 0.064 0.000 2.062 21 Y HA -0.257 4.299 4.550 0.011 0.000 0.276 21 Y C 0.443 176.363 175.900 0.034 0.000 1.189 21 Y CA 1.583 59.710 58.100 0.045 0.000 1.130 21 Y CB 0.300 38.783 38.460 0.039 0.000 0.959 21 Y HN 0.342 nan 8.280 nan 0.000 0.499 22 T N 1.705 116.138 114.554 -0.202 0.000 2.809 22 T HA 0.430 4.787 4.350 0.011 0.000 0.296 22 T C -1.770 172.869 174.700 -0.102 0.000 1.015 22 T CA -0.104 61.820 62.100 -0.293 0.000 0.954 22 T CB 0.728 69.493 68.868 -0.171 0.000 0.950 22 T HN 0.417 nan 8.240 nan 0.000 0.450 23 C N 7.123 126.351 119.300 -0.119 0.000 3.073 23 C HA 0.456 4.923 4.460 0.011 0.000 0.412 23 C C -2.405 172.525 174.990 -0.099 0.000 1.040 23 C CA -1.211 57.762 59.018 -0.076 0.000 1.254 23 C CB 0.981 28.718 27.740 -0.004 0.000 1.642 23 C HN 0.584 nan 8.230 nan 0.000 0.530 24 P HA 0.115 nan 4.420 nan 0.000 0.222 24 P C 1.302 178.567 177.300 -0.058 0.000 1.157 24 P CA 0.920 63.931 63.100 -0.148 0.000 0.816 24 P CB 0.003 31.569 31.700 -0.224 0.000 0.813 25 F N -0.566 119.290 119.950 -0.157 0.000 2.365 25 F HA -0.099 4.436 4.527 0.013 0.000 0.300 25 F C 2.249 177.915 175.800 -0.222 0.000 1.090 25 F CA -0.460 57.380 58.000 -0.268 0.000 1.408 25 F CB -1.776 37.167 39.000 -0.094 0.000 1.060 25 F HN 0.004 nan 8.300 nan 0.000 0.534 26 C N 0.109 119.445 119.300 0.059 0.000 2.436 26 C HA -0.197 4.270 4.460 0.011 0.000 0.277 26 C C 3.194 178.187 174.990 0.006 0.000 1.241 26 C CA 1.739 60.783 59.018 0.043 0.000 1.721 26 C CB -1.534 26.231 27.740 0.041 0.000 2.043 26 C HN 0.524 nan 8.230 nan 0.000 0.472 27 R N 1.355 121.835 120.500 -0.033 0.000 2.091 27 R HA -0.157 4.190 4.340 0.011 0.000 0.238 27 R C 1.711 177.981 176.300 -0.050 0.000 1.136 27 R CA 2.213 58.293 56.100 -0.033 0.000 0.959 27 R CB -1.593 28.675 30.300 -0.053 0.000 0.856 27 R HN 0.698 nan 8.270 nan 0.000 0.437 28 N N 0.614 119.217 118.700 -0.162 0.000 2.120 28 N HA -0.080 4.667 4.740 0.011 0.000 0.188 28 N C 2.060 177.489 175.510 -0.135 0.000 1.024 28 N CA 1.831 54.704 53.050 -0.295 0.000 0.852 28 N CB -0.483 37.501 38.487 -0.838 0.000 1.003 28 N HN 0.596 nan 8.380 nan 0.000 0.424 29 A N 1.194 123.968 122.820 -0.076 0.000 1.873 29 A HA -0.002 4.324 4.320 0.011 0.000 0.215 29 A C 2.381 180.077 177.584 0.188 0.000 1.186 29 A CA 0.790 52.945 52.037 0.197 0.000 0.616 29 A CB -0.736 18.390 19.000 0.209 0.000 0.823 29 A HN 0.198 nan 8.150 nan 0.000 0.442 30 L N -0.366 120.944 121.223 0.144 0.000 2.131 30 L HA -0.201 4.146 4.340 0.011 0.000 0.210 30 L C 1.939 178.918 176.870 0.182 0.000 1.092 30 L CA 1.328 56.280 54.840 0.186 0.000 0.759 30 L CB -0.632 41.514 42.059 0.145 0.000 0.903 30 L HN 0.308 nan 8.230 nan 0.000 0.435 31 D N 0.168 120.645 120.400 0.128 0.000 2.144 31 D HA -0.137 4.510 4.640 0.011 0.000 0.199 31 D C 2.278 178.663 176.300 0.142 0.000 0.984 31 D CA 1.131 55.199 54.000 0.113 0.000 0.834 31 D CB -0.008 40.835 40.800 0.073 0.000 0.955 31 D HN 0.313 nan 8.370 nan 0.000 0.465 32 I N 0.469 121.151 120.570 0.187 0.000 2.142 32 I HA -0.247 3.930 4.170 0.011 0.000 0.240 32 I C 2.379 178.680 176.117 0.307 0.000 1.078 32 I CA 0.854 62.291 61.300 0.228 0.000 1.343 32 I CB -0.239 37.912 38.000 0.252 0.000 1.046 32 I HN -0.016 nan 8.210 nan 0.000 0.405 33 L N 0.465 121.866 121.223 0.297 0.000 2.093 33 L HA -0.177 4.170 4.340 0.011 0.000 0.208 33 L C 1.879 178.955 176.870 0.344 0.000 1.085 33 L CA 1.044 56.075 54.840 0.318 0.000 0.755 33 L CB -0.731 41.424 42.059 0.161 0.000 0.904 33 L HN 0.308 nan 8.230 nan 0.000 0.435 34 N N 0.382 119.239 118.700 0.262 0.000 2.609 34 N HA -0.106 4.641 4.740 0.011 0.000 0.190 34 N C 1.409 176.974 175.510 0.092 0.000 1.157 34 N CA 0.701 53.882 53.050 0.219 0.000 0.918 34 N CB -0.072 38.533 38.487 0.198 0.000 0.978 34 N HN 0.385 nan 8.380 nan 0.000 0.448 35 K N -0.544 119.875 120.400 0.032 0.000 2.365 35 K HA 0.011 4.338 4.320 0.011 0.000 0.199 35 K C -0.056 176.267 176.600 -0.461 0.000 1.045 35 K CA 0.597 56.738 56.287 -0.243 0.000 0.962 35 K CB 0.101 32.343 32.500 -0.431 0.000 0.759 35 K HN 0.082 nan 8.250 nan 0.000 0.469 36 F N 0.348 120.163 119.950 -0.225 0.000 2.483 36 F HA 0.174 4.723 4.527 0.037 0.000 0.329 36 F C 0.528 175.963 175.800 -0.609 0.000 1.064 36 F CA -1.187 56.528 58.000 -0.475 0.000 0.986 36 F CB 1.487 40.039 39.000 -0.746 0.000 1.218 36 F HN -0.240 nan 8.300 nan 0.000 0.484 37 S N 1.107 116.572 115.700 -0.391 0.000 2.437 37 S HA 0.721 5.198 4.470 0.011 0.000 0.305 37 S C -1.090 173.254 174.600 -0.427 0.000 1.109 37 S CA -0.640 57.391 58.200 -0.283 0.000 1.099 37 S CB 0.496 63.626 63.200 -0.116 0.000 1.004 37 S HN 0.323 nan 8.310 nan 0.000 0.475 38 F N 1.356 121.325 119.950 0.031 0.000 2.470 38 F HA 0.495 5.018 4.527 -0.006 0.000 0.329 38 F C 0.972 176.792 175.800 0.033 0.000 1.072 38 F CA -1.151 56.859 58.000 0.018 0.000 0.989 38 F CB 1.211 40.232 39.000 0.034 0.000 1.193 38 F HN 0.455 nan 8.300 nan 0.000 0.481 39 K N 0.809 121.334 120.400 0.208 0.000 2.336 39 K HA 0.092 4.419 4.320 0.011 0.000 0.262 39 K C 0.266 176.946 176.600 0.133 0.000 0.992 39 K CA -0.461 55.901 56.287 0.126 0.000 0.927 39 K CB 0.436 32.988 32.500 0.087 0.000 0.956 39 K HN 0.558 nan 8.250 nan 0.000 0.495 40 R N 0.584 121.136 120.500 0.087 0.000 2.504 40 R HA -0.092 4.255 4.340 0.011 0.000 0.291 40 R C 0.698 177.032 176.300 0.056 0.000 0.974 40 R CA 1.347 57.489 56.100 0.070 0.000 1.077 40 R CB -0.287 30.040 30.300 0.045 0.000 0.926 40 R HN 0.901 nan 8.270 nan 0.000 0.407 41 G N 2.346 111.173 108.800 0.046 0.000 2.184 41 G HA2 -0.376 3.591 3.960 0.011 0.000 0.264 41 G HA3 -0.376 3.591 3.960 0.011 0.000 0.264 41 G C 0.560 175.469 174.900 0.015 0.000 0.975 41 G CA 0.430 45.539 45.100 0.015 0.000 0.642 41 G HN 0.814 nan 8.290 nan 0.000 0.536 42 A N -1.210 121.642 122.820 0.053 0.000 2.251 42 A HA 0.605 4.932 4.320 0.011 0.000 0.209 42 A C 0.355 177.937 177.584 -0.003 0.000 1.187 42 A CA 1.115 53.180 52.037 0.047 0.000 0.823 42 A CB 0.161 19.223 19.000 0.104 0.000 0.846 42 A HN 1.453 nan 8.150 nan 0.000 0.486 43 Y N -0.480 119.687 120.300 -0.221 0.000 2.362 43 Y HA 0.541 5.097 4.550 0.011 0.000 0.326 43 Y C -1.141 174.617 175.900 -0.235 0.000 1.083 43 Y CA -1.645 56.213 58.100 -0.403 0.000 1.073 43 Y CB 1.024 39.006 38.460 -0.796 0.000 1.211 43 Y HN 0.250 nan 8.280 nan 0.000 0.433 44 E N 6.883 126.799 120.200 -0.473 0.000 2.275 44 E HA 0.538 4.895 4.350 0.011 0.000 0.270 44 E C -1.629 174.623 176.600 -0.580 0.000 0.882 44 E CA -0.713 55.387 56.400 -0.499 0.000 0.758 44 E CB 1.496 31.012 29.700 -0.307 0.000 1.195 44 E HN 0.729 nan 8.360 nan 0.000 0.419 45 I N 4.198 124.446 120.570 -0.537 0.000 2.321 45 I HA 0.267 4.444 4.170 0.011 0.000 0.291 45 I C -0.629 175.332 176.117 -0.259 0.000 0.998 45 I CA -0.889 60.188 61.300 -0.372 0.000 1.227 45 I CB 1.581 39.403 38.000 -0.296 0.000 1.368 45 I HN 0.240 nan 8.210 nan 0.000 0.466 46 V N 5.036 124.788 119.914 -0.270 0.000 2.357 46 V HA 0.187 4.314 4.120 0.011 0.000 0.284 46 V C -0.155 175.983 176.094 0.073 0.000 1.018 46 V CA -0.642 61.541 62.300 -0.194 0.000 0.841 46 V CB 1.636 33.140 31.823 -0.531 0.000 0.991 46 V HN 0.610 nan 8.190 nan 0.000 0.437 47 D N 4.363 124.847 120.400 0.140 0.000 2.344 47 D HA 0.149 4.796 4.640 0.011 0.000 0.253 47 D C 1.225 177.727 176.300 0.338 0.000 1.255 47 D CA -0.319 53.809 54.000 0.213 0.000 0.894 47 D CB 1.038 41.932 40.800 0.156 0.000 1.067 47 D HN 0.617 nan 8.370 nan 0.000 0.492 48 I N 0.874 121.670 120.570 0.377 0.000 3.176 48 I HA -0.041 4.136 4.170 0.011 0.000 0.275 48 I C 1.913 178.159 176.117 0.216 0.000 1.298 48 I CA 0.505 62.046 61.300 0.401 0.000 1.445 48 I CB -0.434 37.832 38.000 0.443 0.000 1.075 48 I HN 0.197 nan 8.210 nan 0.000 0.482 49 K N 1.592 122.101 120.400 0.181 0.000 2.442 49 K HA -0.085 4.242 4.320 0.011 0.000 0.198 49 K C 1.642 178.280 176.600 0.065 0.000 1.044 49 K CA 1.602 57.952 56.287 0.105 0.000 0.948 49 K CB -1.149 31.407 32.500 0.092 0.000 0.762 49 K HN 0.717 nan 8.250 nan 0.000 0.472 50 E N -1.527 118.739 120.200 0.110 0.000 2.409 50 E HA 0.030 4.387 4.350 0.011 0.000 0.198 50 E C -0.223 176.333 176.600 -0.073 0.000 1.024 50 E CA 0.042 56.490 56.400 0.081 0.000 0.861 50 E CB -0.144 29.701 29.700 0.242 0.000 0.788 50 E HN 0.619 nan 8.360 nan 0.000 0.521 51 F N 1.311 121.042 119.950 -0.364 0.000 2.458 51 F HA 0.354 4.889 4.527 0.014 0.000 0.336 51 F C -0.490 175.141 175.800 -0.282 0.000 1.114 51 F CA -0.715 56.961 58.000 -0.541 0.000 0.987 51 F CB 0.956 39.294 39.000 -1.104 0.000 1.130 51 F HN -0.422 nan 8.300 nan 0.000 0.458 52 K N 6.633 126.497 120.400 -0.893 0.000 2.422 52 K HA 0.455 4.782 4.320 0.011 0.000 0.251 52 K C -2.772 173.392 176.600 -0.727 0.000 0.933 52 K CA -1.921 54.049 56.287 -0.529 0.000 0.798 52 K CB 2.303 34.624 32.500 -0.298 0.000 1.238 52 K HN 0.330 nan 8.250 nan 0.000 0.428 53 P HA 0.098 nan 4.420 nan 0.000 0.282 53 P C 0.085 177.464 177.300 0.132 0.000 1.249 53 P CA -0.245 62.841 63.100 -0.024 0.000 0.806 53 P CB 1.274 32.994 31.700 0.034 0.000 0.984 54 E N 2.571 122.830 120.200 0.098 0.000 2.130 54 E HA -0.260 4.097 4.350 0.011 0.000 0.196 54 E C 1.417 178.088 176.600 0.119 0.000 0.998 54 E CA 1.530 58.010 56.400 0.133 0.000 0.806 54 E CB -0.085 29.671 29.700 0.093 0.000 0.738 54 E HN 0.432 nan 8.360 nan 0.000 0.459 55 N N 0.549 119.308 118.700 0.098 0.000 2.289 55 N HA -0.206 4.541 4.740 0.011 0.000 0.184 55 N C 1.356 176.917 175.510 0.084 0.000 1.016 55 N CA 1.214 54.313 53.050 0.081 0.000 0.872 55 N CB -0.369 38.155 38.487 0.062 0.000 0.973 55 N HN 0.351 nan 8.380 nan 0.000 0.433 56 E N 0.117 120.394 120.200 0.128 0.000 2.107 56 E HA -0.069 4.288 4.350 0.011 0.000 0.191 56 E C 1.891 178.493 176.600 0.002 0.000 0.982 56 E CA 0.491 56.967 56.400 0.127 0.000 0.809 56 E CB -0.025 29.830 29.700 0.258 0.000 0.756 56 E HN 0.186 nan 8.360 nan 0.000 0.459 57 L N 1.176 122.350 121.223 -0.083 0.000 2.072 57 L HA -0.076 4.271 4.340 0.011 0.000 0.205 57 L C 2.062 178.735 176.870 -0.328 0.000 1.079 57 L CA 1.521 56.099 54.840 -0.437 0.000 0.752 57 L CB -0.165 41.525 42.059 -0.615 0.000 0.906 57 L HN -0.115 nan 8.230 nan 0.000 0.436 58 R N -0.142 120.328 120.500 -0.049 0.000 2.094 58 R HA -0.189 4.158 4.340 0.011 0.000 0.239 58 R C 1.933 178.282 176.300 0.082 0.000 1.137 58 R CA 1.875 58.037 56.100 0.104 0.000 0.943 58 R CB -0.587 29.780 30.300 0.111 0.000 0.850 58 R HN 0.413 nan 8.270 nan 0.000 0.433 59 D N -0.562 119.868 120.400 0.050 0.000 2.117 59 D HA -0.192 4.455 4.640 0.011 0.000 0.197 59 D C 1.602 177.934 176.300 0.054 0.000 0.987 59 D CA 1.106 55.139 54.000 0.055 0.000 0.829 59 D CB -0.322 40.513 40.800 0.058 0.000 0.961 59 D HN 0.234 nan 8.370 nan 0.000 0.460 60 Y N 0.430 120.671 120.300 -0.099 0.000 2.163 60 Y HA -0.213 4.343 4.550 0.010 0.000 0.288 60 Y C 2.004 177.883 175.900 -0.034 0.000 1.136 60 Y CA 1.298 59.325 58.100 -0.121 0.000 1.147 60 Y CB -0.454 37.853 38.460 -0.254 0.000 0.987 60 Y HN -0.179 nan 8.280 nan 0.000 0.509 61 F N 1.071 120.961 119.950 -0.101 0.000 2.161 61 F HA -0.210 4.323 4.527 0.011 0.000 0.300 61 F C 2.582 178.284 175.800 -0.164 0.000 1.089 61 F CA 1.778 59.686 58.000 -0.154 0.000 1.282 61 F CB -1.152 37.817 39.000 -0.051 0.000 1.010 61 F HN 0.240 nan 8.300 nan 0.000 0.485 62 E N -0.214 120.042 120.200 0.093 0.000 2.058 62 E HA -0.238 4.119 4.350 0.011 0.000 0.194 62 E C 2.204 178.778 176.600 -0.044 0.000 0.997 62 E CA 1.390 57.803 56.400 0.021 0.000 0.801 62 E CB -0.002 29.715 29.700 0.030 0.000 0.746 62 E HN 0.324 nan 8.360 nan 0.000 0.450 63 Q N 0.028 119.772 119.800 -0.093 0.000 2.084 63 Q HA -0.165 4.182 4.340 0.011 0.000 0.202 63 Q C 2.404 178.314 176.000 -0.151 0.000 0.978 63 Q CA 1.736 57.470 55.803 -0.116 0.000 0.844 63 Q CB -0.179 28.486 28.738 -0.122 0.000 0.898 63 Q HN 0.627 nan 8.270 nan 0.000 0.426 64 I N -3.249 117.175 120.570 -0.243 0.000 4.057 64 I HA 0.155 4.332 4.170 0.011 0.000 0.334 64 I C 1.383 177.450 176.117 -0.083 0.000 1.308 64 I CA 0.873 62.072 61.300 -0.170 0.000 1.125 64 I CB 0.382 38.223 38.000 -0.264 0.000 1.034 64 I HN -0.036 nan 8.210 nan 0.000 0.401 65 T N -3.723 110.780 114.554 -0.086 0.000 3.016 65 T HA 0.429 4.786 4.350 0.011 0.000 0.271 65 T C 1.560 176.194 174.700 -0.110 0.000 0.968 65 T CA 0.482 62.507 62.100 -0.126 0.000 0.891 65 T CB 0.543 69.302 68.868 -0.183 0.000 1.149 65 T HN 0.598 nan 8.240 nan 0.000 0.524 66 G N 0.473 109.230 108.800 -0.072 0.000 2.184 66 G HA2 0.040 4.007 3.960 0.011 0.000 0.264 66 G HA3 0.040 4.007 3.960 0.011 0.000 0.264 66 G C 0.412 175.288 174.900 -0.040 0.000 0.975 66 G CA -0.030 45.038 45.100 -0.054 0.000 0.642 66 G HN 1.312 nan 8.290 nan 0.000 0.536 67 G N -1.592 107.185 108.800 -0.039 0.000 2.619 67 G HA2 0.632 4.599 3.960 0.011 0.000 0.296 67 G HA3 0.632 4.599 3.960 0.011 0.000 0.296 67 G C 0.280 175.197 174.900 0.028 0.000 1.334 67 G CA 0.126 45.215 45.100 -0.018 0.000 0.934 67 G HN 0.139 nan 8.290 nan 0.000 0.476 68 K N -0.903 119.533 120.400 0.060 0.000 2.276 68 K HA 0.118 4.445 4.320 0.011 0.000 0.198 68 K C 0.922 177.625 176.600 0.172 0.000 1.052 68 K CA 0.832 57.201 56.287 0.137 0.000 0.984 68 K CB 0.470 33.034 32.500 0.106 0.000 0.836 68 K HN 0.640 nan 8.250 nan 0.000 0.490 69 T N -0.551 114.051 114.554 0.080 0.000 2.918 69 T HA 0.426 4.783 4.350 0.011 0.000 0.286 69 T C 0.334 175.045 174.700 0.018 0.000 1.026 69 T CA -1.056 61.095 62.100 0.085 0.000 1.031 69 T CB 1.772 70.687 68.868 0.078 0.000 1.046 69 T HN -0.068 nan 8.240 nan 0.000 0.479 70 V N -0.372 119.576 119.914 0.056 0.000 3.096 70 V HA 0.490 4.617 4.120 0.011 0.000 0.306 70 V C -2.159 173.984 176.094 0.082 0.000 1.088 70 V CA -1.776 60.551 62.300 0.046 0.000 1.129 70 V CB -0.583 31.319 31.823 0.131 0.000 1.014 70 V HN 0.898 nan 8.190 nan 0.000 0.486 71 P HA 0.381 nan 4.420 nan 0.000 0.274 71 P C -1.096 176.187 177.300 -0.029 0.000 1.231 71 P CA -0.357 62.788 63.100 0.075 0.000 0.790 71 P CB 0.738 32.507 31.700 0.115 0.000 0.951 72 R N 2.159 122.622 120.500 -0.062 0.000 2.439 72 R HA 0.585 4.932 4.340 0.011 0.000 0.310 72 R C -0.203 176.106 176.300 0.015 0.000 0.955 72 R CA -0.852 55.121 56.100 -0.211 0.000 0.853 72 R CB 0.709 30.616 30.300 -0.655 0.000 1.171 72 R HN 0.513 nan 8.270 nan 0.000 0.449 73 I N 3.135 123.597 120.570 -0.180 0.000 2.441 73 I HA 0.487 4.664 4.170 0.011 0.000 0.295 73 I C -0.573 175.335 176.117 -0.349 0.000 0.994 73 I CA -0.704 60.548 61.300 -0.080 0.000 1.144 73 I CB 1.277 39.203 38.000 -0.124 0.000 1.314 73 I HN 0.300 nan 8.210 nan 0.000 0.445 74 F N 5.172 125.179 119.950 0.096 0.000 2.518 74 F HA 0.490 5.016 4.527 -0.001 0.000 0.323 74 F C -0.648 175.339 175.800 0.311 0.000 1.129 74 F CA -0.522 57.555 58.000 0.129 0.000 0.920 74 F CB 1.529 40.650 39.000 0.201 0.000 1.160 74 F HN 0.161 nan 8.300 nan 0.000 0.440 75 F N 2.691 122.730 119.950 0.147 0.000 2.332 75 F HA 0.581 5.111 4.527 0.004 0.000 0.368 75 F C 0.854 176.718 175.800 0.107 0.000 1.110 75 F CA -1.121 56.930 58.000 0.086 0.000 1.087 75 F CB 0.645 39.659 39.000 0.023 0.000 1.235 75 F HN 0.733 nan 8.300 nan 0.000 0.470 76 G N 4.656 113.613 108.800 0.262 0.000 2.547 76 G HA2 -0.332 3.635 3.960 0.011 0.000 0.271 76 G HA3 -0.332 3.635 3.960 0.011 0.000 0.271 76 G C 0.936 175.970 174.900 0.225 0.000 1.209 76 G CA 0.014 45.224 45.100 0.183 0.000 0.959 76 G HN 0.570 nan 8.290 nan 0.000 0.563 77 K N 0.688 121.198 120.400 0.183 0.000 2.444 77 K HA 0.176 4.503 4.320 0.011 0.000 0.193 77 K C 0.540 177.329 176.600 0.315 0.000 1.024 77 K CA 0.694 57.101 56.287 0.200 0.000 1.077 77 K CB 0.140 32.709 32.500 0.116 0.000 0.833 77 K HN 0.390 nan 8.250 nan 0.000 0.517 78 T N 0.814 115.544 114.554 0.292 0.000 2.767 78 T HA 0.074 4.431 4.350 0.011 0.000 0.288 78 T C -0.169 174.592 174.700 0.102 0.000 0.963 78 T CA -0.317 61.904 62.100 0.202 0.000 1.019 78 T CB 1.668 70.603 68.868 0.112 0.000 0.923 78 T HN -0.062 nan 8.240 nan 0.000 0.468 79 S N 2.813 118.458 115.700 -0.091 0.000 2.510 79 S HA 0.170 4.647 4.470 0.011 0.000 0.279 79 S C 1.141 175.494 174.600 -0.411 0.000 1.284 79 S CA -0.758 57.110 58.200 -0.553 0.000 1.059 79 S CB -0.100 62.789 63.200 -0.518 0.000 0.901 79 S HN 0.510 nan 8.310 nan 0.000 0.491 80 I N 4.112 124.363 120.570 -0.532 0.000 3.265 80 I HA 0.270 4.447 4.170 0.011 0.000 0.282 80 I C 1.711 177.600 176.117 -0.381 0.000 1.207 80 I CA 1.454 62.465 61.300 -0.482 0.000 1.449 80 I CB -1.112 36.411 38.000 -0.796 0.000 1.121 80 I HN 1.001 nan 8.210 nan 0.000 0.442 81 G N 0.088 108.646 108.800 -0.404 0.000 2.659 81 G HA2 -0.029 3.938 3.960 0.011 0.000 0.214 81 G HA3 -0.029 3.938 3.960 0.011 0.000 0.214 81 G C 0.199 174.949 174.900 -0.249 0.000 1.191 81 G CA -0.262 44.660 45.100 -0.297 0.000 1.141 81 G HN 0.615 nan 8.290 nan 0.000 0.581 82 G N -2.425 106.273 108.800 -0.171 0.000 3.262 82 G HA2 0.603 4.570 3.960 0.011 0.000 0.229 82 G HA3 0.603 4.570 3.960 0.011 0.000 0.229 82 G C 0.533 175.400 174.900 -0.055 0.000 1.280 82 G CA 0.616 45.667 45.100 -0.080 0.000 0.951 82 G HN 1.209 nan 8.290 nan 0.000 0.589 83 Y N 1.134 121.362 120.300 -0.120 0.000 2.145 83 Y HA -0.169 4.387 4.550 0.011 0.000 0.286 83 Y C 3.066 178.837 175.900 -0.215 0.000 1.145 83 Y CA 2.734 60.732 58.100 -0.171 0.000 1.148 83 Y CB -0.451 37.853 38.460 -0.260 0.000 0.981 83 Y HN 0.378 nan 8.280 nan 0.000 0.507 84 S N -0.584 114.805 115.700 -0.518 0.000 2.447 84 S HA -0.158 4.319 4.470 0.011 0.000 0.233 84 S C 1.630 176.007 174.600 -0.371 0.000 1.006 84 S CA 1.230 59.092 58.200 -0.562 0.000 0.957 84 S CB -0.561 62.423 63.200 -0.360 0.000 0.773 84 S HN 0.579 nan 8.310 nan 0.000 0.507 85 D N 1.412 121.649 120.400 -0.273 0.000 2.097 85 D HA -0.054 4.593 4.640 0.011 0.000 0.197 85 D C 1.917 178.087 176.300 -0.217 0.000 0.984 85 D CA 1.143 55.011 54.000 -0.220 0.000 0.826 85 D CB -0.328 40.345 40.800 -0.212 0.000 0.973 85 D HN 0.410 nan 8.370 nan 0.000 0.460 86 L N 1.025 122.116 121.223 -0.219 0.000 2.056 86 L HA -0.097 4.250 4.340 0.011 0.000 0.207 86 L C 2.190 178.977 176.870 -0.138 0.000 1.078 86 L CA 1.114 55.873 54.840 -0.135 0.000 0.749 86 L CB -0.622 41.415 42.059 -0.036 0.000 0.901 86 L HN -0.044 nan 8.230 nan 0.000 0.433 87 L N -0.057 120.979 121.223 -0.311 0.000 2.042 87 L HA -0.234 4.113 4.340 0.011 0.000 0.210 87 L C 2.468 179.228 176.870 -0.184 0.000 1.076 87 L CA 2.212 56.870 54.840 -0.304 0.000 0.749 87 L CB -0.884 40.793 42.059 -0.637 0.000 0.893 87 L HN 0.571 nan 8.230 nan 0.000 0.432 88 E N -0.388 119.697 120.200 -0.193 0.000 2.085 88 E HA -0.256 4.101 4.350 0.011 0.000 0.194 88 E C 2.209 178.764 176.600 -0.074 0.000 0.994 88 E CA 1.915 58.239 56.400 -0.126 0.000 0.801 88 E CB -0.257 29.365 29.700 -0.129 0.000 0.743 88 E HN 0.658 nan 8.360 nan 0.000 0.453 89 I N 1.005 121.538 120.570 -0.063 0.000 2.226 89 I HA -0.236 3.941 4.170 0.011 0.000 0.245 89 I C 2.267 178.393 176.117 0.015 0.000 1.100 89 I CA 1.385 62.678 61.300 -0.012 0.000 1.374 89 I CB -0.250 37.761 38.000 0.018 0.000 1.057 89 I HN 0.171 nan 8.210 nan 0.000 0.413 90 D N 0.929 121.341 120.400 0.021 0.000 2.097 90 D HA -0.184 4.463 4.640 0.011 0.000 0.195 90 D C 1.934 178.251 176.300 0.029 0.000 0.989 90 D CA 1.370 55.404 54.000 0.056 0.000 0.827 90 D CB -0.091 40.753 40.800 0.074 0.000 0.966 90 D HN 0.132 nan 8.370 nan 0.000 0.456 91 N N -0.280 118.418 118.700 -0.005 0.000 2.149 91 N HA -0.118 4.629 4.740 0.011 0.000 0.188 91 N C 1.619 177.125 175.510 -0.006 0.000 1.019 91 N CA 0.732 53.775 53.050 -0.011 0.000 0.857 91 N CB -0.277 38.189 38.487 -0.035 0.000 0.997 91 N HN 0.376 nan 8.380 nan 0.000 0.426 92 M N -0.025 119.570 119.600 -0.008 0.000 2.686 92 M HA -0.047 4.439 4.480 0.011 0.000 0.246 92 M C -0.118 176.187 176.300 0.009 0.000 1.096 92 M CA 0.359 55.656 55.300 -0.004 0.000 1.076 92 M CB -0.078 32.516 32.600 -0.009 0.000 1.504 92 M HN -0.062 nan 8.290 nan 0.000 0.524 93 D N -0.153 120.259 120.400 0.021 0.000 2.772 93 D HA -0.201 4.446 4.640 0.011 0.000 0.233 93 D C 0.625 176.945 176.300 0.034 0.000 1.143 93 D CA 0.842 54.862 54.000 0.034 0.000 0.700 93 D CB -0.485 40.330 40.800 0.024 0.000 1.076 93 D HN 0.506 nan 8.370 nan 0.000 0.430 94 A N -0.960 121.879 122.820 0.032 0.000 2.252 94 A HA 0.223 4.550 4.320 0.011 0.000 0.213 94 A C 1.851 179.450 177.584 0.025 0.000 1.188 94 A CA 0.485 52.537 52.037 0.025 0.000 0.863 94 A CB 0.048 19.059 19.000 0.020 0.000 0.893 94 A HN 0.306 nan 8.150 nan 0.000 0.495 95 L N 0.257 121.503 121.223 0.039 0.000 2.056 95 L HA 0.064 4.411 4.340 0.011 0.000 0.207 95 L C 2.265 179.061 176.870 -0.124 0.000 1.078 95 L CA 2.311 57.147 54.840 -0.007 0.000 0.749 95 L CB -0.966 41.118 42.059 0.042 0.000 0.901 95 L HN 0.280 nan 8.230 nan 0.000 0.433 96 G N -1.080 107.717 108.800 -0.005 0.000 2.418 96 G HA2 -0.266 3.700 3.960 0.011 0.000 0.217 96 G HA3 -0.266 3.700 3.960 0.011 0.000 0.217 96 G C 1.292 176.158 174.900 -0.056 0.000 1.158 96 G CA 0.849 45.948 45.100 -0.001 0.000 0.771 96 G HN 0.412 nan 8.290 nan 0.000 0.545 97 D N 0.591 120.975 120.400 -0.026 0.000 2.117 97 D HA -0.068 4.578 4.640 0.011 0.000 0.197 97 D C 2.542 178.808 176.300 -0.057 0.000 0.987 97 D CA 0.529 54.511 54.000 -0.030 0.000 0.829 97 D CB -0.130 40.664 40.800 -0.009 0.000 0.961 97 D HN 0.367 nan 8.370 nan 0.000 0.460 98 I N 0.635 121.165 120.570 -0.067 0.000 2.252 98 I HA -0.222 3.955 4.170 0.011 0.000 0.245 98 I C 2.426 178.436 176.117 -0.179 0.000 1.102 98 I CA 0.617 61.873 61.300 -0.074 0.000 1.385 98 I CB -0.108 37.894 38.000 0.005 0.000 1.064 98 I HN -0.034 nan 8.210 nan 0.000 0.414 99 L N -0.246 120.802 121.223 -0.291 0.000 2.083 99 L HA -0.209 4.138 4.340 0.011 0.000 0.209 99 L C 2.678 179.431 176.870 -0.194 0.000 1.083 99 L CA 1.154 55.784 54.840 -0.350 0.000 0.752 99 L CB -0.648 41.103 42.059 -0.514 0.000 0.899 99 L HN 0.204 nan 8.230 nan 0.000 0.433 100 S N -0.393 115.224 115.700 -0.139 0.000 2.348 100 S HA -0.183 4.293 4.470 0.011 0.000 0.221 100 S C 2.201 176.766 174.600 -0.060 0.000 1.033 100 S CA 1.667 59.820 58.200 -0.078 0.000 1.010 100 S CB -0.224 62.946 63.200 -0.050 0.000 0.891 100 S HN 0.360 nan 8.310 nan 0.000 0.442 101 S N 1.948 117.615 115.700 -0.056 0.000 2.387 101 S HA -0.108 4.369 4.470 0.011 0.000 0.230 101 S C 1.781 176.362 174.600 -0.033 0.000 1.035 101 S CA 1.541 59.720 58.200 -0.034 0.000 1.014 101 S CB -0.580 62.607 63.200 -0.022 0.000 0.836 101 S HN 0.742 nan 8.310 nan 0.000 0.466 102 I N -1.679 118.857 120.570 -0.057 0.000 3.793 102 I HA 0.439 4.615 4.170 0.011 0.000 0.315 102 I C 1.149 177.247 176.117 -0.031 0.000 1.275 102 I CA 0.350 61.626 61.300 -0.041 0.000 1.214 102 I CB -0.540 37.424 38.000 -0.060 0.000 1.018 102 I HN 0.271 nan 8.210 nan 0.000 0.439 103 G N 2.070 110.851 108.800 -0.032 0.000 2.137 103 G HA2 -0.260 3.707 3.960 0.011 0.000 0.237 103 G HA3 -0.260 3.707 3.960 0.011 0.000 0.237 103 G C 0.619 175.522 174.900 0.005 0.000 1.002 103 G CA 0.405 45.498 45.100 -0.011 0.000 0.702 103 G HN 0.821 nan 8.290 nan 0.000 0.515 104 V N -2.535 117.383 119.914 0.006 0.000 3.660 104 V HA 0.585 4.712 4.120 0.011 0.000 0.276 104 V C 1.174 177.346 176.094 0.130 0.000 1.317 104 V CA 0.167 62.519 62.300 0.087 0.000 1.097 104 V CB 0.073 31.966 31.823 0.116 0.000 0.863 104 V HN 0.339 nan 8.190 nan 0.000 0.438 105 L N 1.945 123.177 121.223 0.014 0.000 2.326 105 L HA 0.475 4.822 4.340 0.011 0.000 0.278 105 L C 0.652 177.506 176.870 -0.026 0.000 1.092 105 L CA -0.422 54.382 54.840 -0.059 0.000 0.810 105 L CB 0.921 42.922 42.059 -0.097 0.000 1.153 105 L HN 0.155 nan 8.230 nan 0.000 0.439 106 R N 1.335 121.811 120.500 -0.040 0.000 2.389 106 R HA 0.200 4.547 4.340 0.011 0.000 0.295 106 R C 0.001 176.285 176.300 -0.027 0.000 1.075 106 R CA 0.037 56.127 56.100 -0.017 0.000 1.005 106 R CB 1.286 31.578 30.300 -0.013 0.000 0.987 106 R HN 0.623 nan 8.270 nan 0.000 0.452 107 T N 0.000 114.545 114.554 -0.015 0.000 3.816 107 T HA 0.000 4.357 4.350 0.011 0.000 0.228 107 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 107 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 107 T HN 0.000 nan 8.240 nan 0.000 0.658