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 1jer_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQSTVHIVGD NTGWSVPSSP NFYSQWAAGK TFRVGDSLQF NFPANAHNVH DATA SEQUENCE EMETKQSFDA cNFVNSDNDV ERTSPVIERL DELGMHYFVC TVGTHcSNGQ DATA SEQUENCE KLSINVVAAN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.290 176.300 -0.017 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 0 M CB 0.000 nan 32.600 nan 0.000 1.302 1 Q N 1.532 121.319 119.800 -0.022 0.000 2.373 1 Q HA 0.656 4.996 4.340 -0.000 0.000 0.255 1 Q C 0.447 176.427 176.000 -0.033 0.000 0.980 1 Q CA -0.030 55.758 55.803 -0.026 0.000 0.882 1 Q CB 1.509 30.228 28.738 -0.031 0.000 1.249 1 Q HN 0.940 nan 8.270 nan 0.000 0.438 2 S N 0.544 116.226 115.700 -0.031 0.000 2.608 2 S HA 0.269 4.739 4.470 -0.000 0.000 0.261 2 S C 0.040 174.594 174.600 -0.076 0.000 1.314 2 S CA -0.318 57.861 58.200 -0.035 0.000 0.992 2 S CB 0.622 63.814 63.200 -0.013 0.000 0.935 2 S HN 0.469 nan 8.310 nan 0.000 0.564 3 T N 1.549 116.029 114.554 -0.124 0.000 2.902 3 T HA 0.447 4.797 4.350 -0.000 0.000 0.283 3 T C -0.604 173.922 174.700 -0.290 0.000 1.009 3 T CA -0.482 61.457 62.100 -0.268 0.000 1.051 3 T CB 1.085 69.651 68.868 -0.503 0.000 0.999 3 T HN 0.285 nan 8.240 nan 0.000 0.474 4 V N 4.833 124.603 119.914 -0.239 0.000 2.328 4 V HA 0.263 4.382 4.120 -0.000 0.000 0.278 4 V C 0.069 176.079 176.094 -0.140 0.000 1.021 4 V CA -0.833 61.386 62.300 -0.134 0.000 0.838 4 V CB 0.283 32.068 31.823 -0.064 0.000 0.999 4 V HN 0.825 nan 8.190 nan 0.000 0.447 5 H N 4.958 124.079 119.070 0.085 0.000 2.525 5 H HA 0.395 4.951 4.556 -0.000 0.000 0.339 5 H C -0.439 174.964 175.328 0.126 0.000 1.109 5 H CA -0.537 55.621 56.048 0.185 0.000 1.352 5 H CB 2.042 32.036 29.762 0.387 0.000 1.461 5 H HN 0.335 nan 8.280 nan 0.000 0.533 6 I N 4.027 124.759 120.570 0.270 0.000 2.291 6 I HA 0.008 4.178 4.170 -0.000 0.000 0.290 6 I C 0.524 176.575 176.117 -0.110 0.000 1.050 6 I CA -0.529 60.802 61.300 0.053 0.000 1.245 6 I CB 0.634 38.674 38.000 0.067 0.000 1.405 6 I HN 0.221 nan 8.210 nan 0.000 0.478 7 V N 6.693 126.298 119.914 -0.515 0.000 2.509 7 V HA 0.177 4.296 4.120 -0.000 0.000 0.297 7 V C 1.452 177.060 176.094 -0.809 0.000 1.014 7 V CA 1.134 62.736 62.300 -1.163 0.000 1.127 7 V CB 0.180 31.241 31.823 -1.269 0.000 0.925 7 V HN 1.124 nan 8.190 nan 0.000 0.480 8 G N 3.387 111.328 108.800 -1.431 0.000 2.148 8 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.254 8 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.254 8 G C 0.216 175.061 174.900 -0.090 0.000 0.981 8 G CA 0.285 45.117 45.100 -0.448 0.000 0.670 8 G HN 0.869 nan 8.290 nan 0.000 0.528 9 D N -0.780 119.594 120.400 -0.045 0.000 3.574 9 D HA -0.253 4.387 4.640 -0.000 0.000 0.153 9 D C 1.380 177.744 176.300 0.107 0.000 0.965 9 D CA 1.591 55.686 54.000 0.159 0.000 1.047 9 D CB -1.319 39.638 40.800 0.262 0.000 0.492 9 D HN 0.536 nan 8.370 nan 0.000 0.492 10 N N -0.271 118.501 118.700 0.121 0.000 2.453 10 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 10 N C 1.479 177.040 175.510 0.085 0.000 1.041 10 N CA 1.309 54.412 53.050 0.088 0.000 0.900 10 N CB -0.022 38.514 38.487 0.080 0.000 0.961 10 N HN 0.290 nan 8.380 nan 0.000 0.443 11 T N -0.213 114.409 114.554 0.113 0.000 2.942 11 T HA 0.104 4.454 4.350 -0.000 0.000 0.265 11 T C 1.126 175.884 174.700 0.097 0.000 1.062 11 T CA 0.739 62.882 62.100 0.071 0.000 1.139 11 T CB -0.215 68.675 68.868 0.038 0.000 0.883 11 T HN 0.531 nan 8.240 nan 0.000 0.468 12 G N 0.635 109.519 108.800 0.140 0.000 2.642 12 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 12 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 12 G C -0.674 174.436 174.900 0.349 0.000 1.338 12 G CA -0.221 44.992 45.100 0.189 0.000 0.883 12 G HN 0.493 nan 8.290 nan 0.000 0.570 13 W N 2.351 123.718 121.300 0.111 0.000 2.283 13 W HA 0.570 5.230 4.660 0.000 0.000 0.317 13 W C 0.452 176.884 176.519 -0.145 0.000 1.042 13 W CA -0.040 57.328 57.345 0.038 0.000 1.348 13 W CB 0.884 30.416 29.460 0.121 0.000 1.216 13 W HN 1.258 nan 8.180 nan 0.000 0.404 14 S N 2.701 118.198 115.700 -0.339 0.000 2.752 14 S HA 0.488 4.958 4.470 -0.000 0.000 0.284 14 S C -1.206 173.078 174.600 -0.526 0.000 1.189 14 S CA -0.947 56.870 58.200 -0.640 0.000 0.835 14 S CB 1.697 64.748 63.200 -0.248 0.000 1.192 14 S HN 0.091 nan 8.310 nan 0.000 0.506 15 V N 3.514 123.162 119.914 -0.442 0.000 2.455 15 V HA 0.414 4.534 4.120 -0.000 0.000 0.273 15 V C -1.722 174.235 176.094 -0.228 0.000 1.045 15 V CA -0.921 61.188 62.300 -0.317 0.000 0.976 15 V CB 0.351 31.972 31.823 -0.337 0.000 0.993 15 V HN 0.808 nan 8.190 nan 0.000 0.475 16 P HA 0.306 nan 4.420 nan 0.000 0.278 16 P C 0.494 177.684 177.300 -0.183 0.000 1.258 16 P CA -0.515 62.413 63.100 -0.286 0.000 0.811 16 P CB 1.369 32.919 31.700 -0.251 0.000 1.063 17 S N -0.618 114.958 115.700 -0.206 0.000 2.387 17 S HA 0.009 4.479 4.470 -0.000 0.000 0.226 17 S C 0.997 175.565 174.600 -0.052 0.000 1.026 17 S CA 0.596 58.729 58.200 -0.111 0.000 0.972 17 S CB -0.250 62.885 63.200 -0.108 0.000 0.814 17 S HN 0.464 nan 8.310 nan 0.000 0.477 18 S N 2.213 117.896 115.700 -0.028 0.000 2.472 18 S HA 0.385 4.854 4.470 -0.000 0.000 0.303 18 S C -1.902 172.742 174.600 0.073 0.000 1.099 18 S CA -1.456 56.767 58.200 0.037 0.000 1.077 18 S CB 1.825 65.072 63.200 0.078 0.000 1.031 18 S HN 0.127 nan 8.310 nan 0.000 0.487 19 P HA -0.099 nan 4.420 nan 0.000 0.225 19 P C 0.365 177.751 177.300 0.145 0.000 1.148 19 P CA 0.920 64.078 63.100 0.096 0.000 0.779 19 P CB -0.324 31.416 31.700 0.067 0.000 0.780 20 N N -1.985 116.799 118.700 0.139 0.000 2.336 20 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 20 N C 1.528 177.133 175.510 0.159 0.000 1.113 20 N CA -0.510 52.628 53.050 0.148 0.000 0.858 20 N CB -0.825 37.725 38.487 0.105 0.000 0.970 20 N HN -0.118 nan 8.380 nan 0.000 0.471 21 F N 1.376 121.324 119.950 -0.003 0.000 2.065 21 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 21 F C 1.322 177.079 175.800 -0.072 0.000 1.112 21 F CA 1.620 59.550 58.000 -0.118 0.000 1.212 21 F CB -0.228 38.573 39.000 -0.331 0.000 0.975 21 F HN -0.017 nan 8.300 nan 0.000 0.476 22 Y N 0.053 120.498 120.300 0.241 0.000 2.457 22 Y HA -0.067 4.483 4.550 -0.000 0.000 0.292 22 Y C 2.838 178.904 175.900 0.276 0.000 1.125 22 Y CA 1.005 59.250 58.100 0.242 0.000 1.254 22 Y CB -0.915 37.793 38.460 0.413 0.000 1.012 22 Y HN 0.212 nan 8.280 nan 0.000 0.555 23 S N -0.891 115.011 115.700 0.337 0.000 2.436 23 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 23 S C 1.694 176.388 174.600 0.157 0.000 1.014 23 S CA 0.667 59.028 58.200 0.269 0.000 0.950 23 S CB -0.291 63.059 63.200 0.251 0.000 0.784 23 S HN 0.500 nan 8.310 nan 0.000 0.504 24 Q N -0.383 119.464 119.800 0.077 0.000 2.172 24 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 24 Q C 1.741 177.734 176.000 -0.012 0.000 0.964 24 Q CA 1.353 57.160 55.803 0.007 0.000 0.855 24 Q CB -0.247 28.469 28.738 -0.037 0.000 0.918 24 Q HN 0.839 nan 8.270 nan 0.000 0.444 25 W N 1.124 122.306 121.300 -0.197 0.000 2.355 25 W HA -0.157 4.503 4.660 -0.000 0.000 0.309 25 W C 2.163 178.690 176.519 0.013 0.000 1.206 25 W CA 1.857 59.107 57.345 -0.159 0.000 1.284 25 W CB -0.314 29.013 29.460 -0.221 0.000 1.145 25 W HN 0.058 nan 8.180 nan 0.000 0.502 26 A N 0.668 123.549 122.820 0.101 0.000 1.930 26 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 26 A C 2.048 179.584 177.584 -0.080 0.000 1.175 26 A CA 2.086 54.115 52.037 -0.014 0.000 0.627 26 A CB -1.459 17.699 19.000 0.264 0.000 0.815 26 A HN 0.442 nan 8.150 nan 0.000 0.443 27 A N -0.728 122.063 122.820 -0.048 0.000 2.168 27 A HA 0.251 4.570 4.320 -0.000 0.000 0.215 27 A C 2.008 179.501 177.584 -0.151 0.000 1.152 27 A CA 1.338 53.337 52.037 -0.063 0.000 0.716 27 A CB -0.795 18.196 19.000 -0.016 0.000 0.794 27 A HN 0.703 nan 8.150 nan 0.000 0.465 28 G N -1.107 107.545 108.800 -0.248 0.000 2.985 28 G HA2 0.215 4.174 3.960 -0.000 0.000 0.209 28 G HA3 0.215 4.174 3.960 -0.000 0.000 0.209 28 G C 0.578 175.258 174.900 -0.366 0.000 1.165 28 G CA -0.060 44.880 45.100 -0.266 0.000 0.776 28 G HN 0.282 nan 8.290 nan 0.000 0.541 29 K N -0.230 119.856 120.400 -0.523 0.000 2.352 29 K HA 0.587 4.907 4.320 -0.000 0.000 0.240 29 K C -1.094 175.065 176.600 -0.735 0.000 1.017 29 K CA -0.477 55.369 56.287 -0.735 0.000 0.851 29 K CB 1.564 33.241 32.500 -1.371 0.000 1.261 29 K HN -0.123 nan 8.250 nan 0.000 0.451 30 T N 1.482 115.606 114.554 -0.717 0.000 2.812 30 T HA 0.552 4.902 4.350 -0.000 0.000 0.282 30 T C -0.937 173.392 174.700 -0.619 0.000 0.990 30 T CA -0.474 61.323 62.100 -0.504 0.000 0.960 30 T CB 0.150 68.876 68.868 -0.236 0.000 0.948 30 T HN 0.178 nan 8.240 nan 0.000 0.438 31 F N 2.743 122.609 119.950 -0.141 0.000 2.427 31 F HA 0.587 5.114 4.527 -0.000 0.000 0.346 31 F C 0.932 176.719 175.800 -0.023 0.000 1.120 31 F CA -0.976 56.955 58.000 -0.116 0.000 1.033 31 F CB 1.291 40.171 39.000 -0.199 0.000 1.126 31 F HN 0.187 nan 8.300 nan 0.000 0.462 32 R N 1.442 122.048 120.500 0.177 0.000 2.778 32 R HA 0.625 4.964 4.340 -0.000 0.000 0.277 32 R C -1.124 175.232 176.300 0.093 0.000 0.977 32 R CA -1.276 54.885 56.100 0.101 0.000 0.950 32 R CB 2.284 32.620 30.300 0.062 0.000 1.165 32 R HN 0.352 nan 8.270 nan 0.000 0.474 33 V N 2.048 122.000 119.914 0.062 0.000 2.720 33 V HA 0.032 4.151 4.120 -0.000 0.000 0.307 33 V C 1.417 177.536 176.094 0.042 0.000 1.071 33 V CA 2.239 64.567 62.300 0.046 0.000 1.199 33 V CB 0.732 32.580 31.823 0.041 0.000 0.900 33 V HN 1.171 nan 8.190 nan 0.000 0.494 34 G N 3.699 112.521 108.800 0.037 0.000 2.279 34 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.223 34 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.223 34 G C 0.033 174.956 174.900 0.038 0.000 1.015 34 G CA 0.089 45.207 45.100 0.031 0.000 0.621 34 G HN 0.658 nan 8.290 nan 0.000 0.506 35 D N 0.801 121.245 120.400 0.072 0.000 2.398 35 D HA 0.690 5.330 4.640 -0.000 0.000 0.247 35 D C 0.486 176.844 176.300 0.097 0.000 1.227 35 D CA 0.553 54.613 54.000 0.101 0.000 0.980 35 D CB 1.248 42.214 40.800 0.276 0.000 1.106 35 D HN 0.224 nan 8.370 nan 0.000 0.493 36 S N -0.666 115.095 115.700 0.103 0.000 2.632 36 S HA 0.627 5.096 4.470 -0.000 0.000 0.289 36 S C -0.732 173.931 174.600 0.106 0.000 1.115 36 S CA -0.754 57.486 58.200 0.066 0.000 0.889 36 S CB 1.251 64.462 63.200 0.019 0.000 1.116 36 S HN 0.208 nan 8.310 nan 0.000 0.486 37 L N 1.964 123.177 121.223 -0.016 0.000 2.356 37 L HA 0.524 4.864 4.340 -0.000 0.000 0.277 37 L C -0.404 176.340 176.870 -0.210 0.000 0.996 37 L CA -0.422 54.326 54.840 -0.154 0.000 0.822 37 L CB 1.833 43.639 42.059 -0.423 0.000 1.256 37 L HN 0.608 nan 8.230 nan 0.000 0.413 38 Q N 3.044 122.702 119.800 -0.237 0.000 2.325 38 Q HA 0.464 4.803 4.340 -0.000 0.000 0.262 38 Q C -1.695 174.115 176.000 -0.317 0.000 0.968 38 Q CA -0.507 55.203 55.803 -0.157 0.000 0.877 38 Q CB 1.217 29.911 28.738 -0.072 0.000 1.253 38 Q HN 0.414 nan 8.270 nan 0.000 0.448 39 F N 3.155 122.996 119.950 -0.182 0.000 2.388 39 F HA 0.424 4.951 4.527 -0.000 0.000 0.358 39 F C -0.041 175.811 175.800 0.087 0.000 1.122 39 F CA -0.787 57.121 58.000 -0.153 0.000 1.056 39 F CB 1.273 40.060 39.000 -0.355 0.000 1.155 39 F HN 0.467 nan 8.300 nan 0.000 0.461 40 N N 5.163 124.031 118.700 0.280 0.000 2.392 40 N HA 0.582 5.322 4.740 -0.000 0.000 0.283 40 N C -1.055 174.678 175.510 0.372 0.000 1.003 40 N CA -0.317 52.826 53.050 0.154 0.000 0.892 40 N CB 1.833 40.368 38.487 0.080 0.000 1.193 40 N HN 0.482 nan 8.380 nan 0.000 0.487 41 F N -0.778 119.283 119.950 0.184 0.000 2.713 41 F HA 0.629 5.156 4.527 -0.000 0.000 0.311 41 F C -2.857 173.048 175.800 0.174 0.000 1.141 41 F CA -2.297 55.836 58.000 0.222 0.000 0.939 41 F CB 0.256 39.465 39.000 0.347 0.000 1.325 41 F HN 0.124 nan 8.300 nan 0.000 0.453 42 P HA 0.296 nan 4.420 nan 0.000 0.271 42 P C -0.283 177.148 177.300 0.219 0.000 1.220 42 P CA 0.054 63.264 63.100 0.183 0.000 0.768 42 P CB 0.711 32.513 31.700 0.169 0.000 0.848 43 A N 3.675 126.532 122.820 0.060 0.000 2.586 43 A HA -0.040 4.280 4.320 -0.000 0.000 0.231 43 A C 1.149 178.822 177.584 0.148 0.000 1.055 43 A CA 0.709 52.792 52.037 0.077 0.000 0.756 43 A CB -0.913 18.093 19.000 0.010 0.000 0.988 43 A HN 0.687 nan 8.150 nan 0.000 0.509 44 N N -1.232 117.576 118.700 0.180 0.000 2.946 44 N HA -0.269 4.471 4.740 -0.000 0.000 0.228 44 N C 0.882 176.432 175.510 0.067 0.000 0.873 44 N CA 2.604 55.720 53.050 0.111 0.000 1.029 44 N CB -1.451 37.070 38.487 0.057 0.000 1.047 44 N HN 1.062 nan 8.380 nan 0.000 0.612 45 A N -1.351 121.515 122.820 0.077 0.000 2.044 45 A HA 0.130 4.450 4.320 -0.000 0.000 0.213 45 A C 0.709 178.010 177.584 -0.471 0.000 1.169 45 A CA 0.994 52.925 52.037 -0.176 0.000 0.724 45 A CB 0.189 19.071 19.000 -0.197 0.000 0.840 45 A HN 0.437 nan 8.150 nan 0.000 0.463 46 H N -1.300 117.801 119.070 0.052 0.000 3.038 46 H HA 0.409 4.965 4.556 -0.000 0.000 0.289 46 H C -0.838 174.289 175.328 -0.336 0.000 1.510 46 H CA -0.285 55.638 56.048 -0.209 0.000 1.227 46 H CB 1.054 30.500 29.762 -0.526 0.000 1.880 46 H HN 0.593 nan 8.280 nan 0.000 0.594 47 N N -0.901 117.669 118.700 -0.216 0.000 3.243 47 N HA 0.471 5.211 4.740 -0.000 0.000 0.280 47 N C -1.779 173.585 175.510 -0.243 0.000 1.545 47 N CA -0.700 52.205 53.050 -0.243 0.000 0.854 47 N CB 2.308 40.725 38.487 -0.117 0.000 1.612 47 N HN 0.139 nan 8.380 nan 0.000 0.577 48 V N 0.802 120.445 119.914 -0.451 0.000 2.569 48 V HA 0.420 4.539 4.120 -0.000 0.000 0.301 48 V C -1.282 174.426 176.094 -0.642 0.000 1.044 48 V CA -0.528 61.435 62.300 -0.562 0.000 0.874 48 V CB 1.287 32.535 31.823 -0.958 0.000 1.002 48 V HN 0.678 nan 8.190 nan 0.000 0.424 49 H N 2.712 121.739 119.070 -0.072 0.000 2.667 49 H HA 0.433 4.989 4.556 -0.000 0.000 0.353 49 H C -0.607 174.755 175.328 0.057 0.000 1.072 49 H CA -0.534 55.501 56.048 -0.022 0.000 1.214 49 H CB 2.701 32.414 29.762 -0.083 0.000 1.600 49 H HN 0.746 nan 8.280 nan 0.000 0.527 50 E N 3.829 124.124 120.200 0.158 0.000 2.283 50 E HA 0.269 4.619 4.350 -0.000 0.000 0.278 50 E C -0.390 176.211 176.600 0.002 0.000 1.027 50 E CA -0.605 55.760 56.400 -0.058 0.000 0.843 50 E CB 0.763 30.393 29.700 -0.116 0.000 1.062 50 E HN 0.406 nan 8.360 nan 0.000 0.401 51 M N 3.205 122.813 119.600 0.013 0.000 2.528 51 M HA 0.179 4.659 4.480 -0.000 0.000 0.318 51 M C 0.423 176.752 176.300 0.050 0.000 1.195 51 M CA -0.661 54.690 55.300 0.086 0.000 1.000 51 M CB 1.350 34.057 32.600 0.178 0.000 1.615 51 M HN 0.454 nan 8.290 nan 0.000 0.469 52 E N 0.655 120.876 120.200 0.036 0.000 2.051 52 E HA 0.048 4.397 4.350 -0.000 0.000 0.189 52 E C 0.185 176.799 176.600 0.024 0.000 0.979 52 E CA 1.074 57.486 56.400 0.019 0.000 0.803 52 E CB -0.314 29.390 29.700 0.006 0.000 0.761 52 E HN 0.614 nan 8.360 nan 0.000 0.451 53 T N -0.001 114.527 114.554 -0.043 0.000 2.908 53 T HA 0.266 4.616 4.350 -0.000 0.000 0.290 53 T C 0.528 175.001 174.700 -0.378 0.000 1.034 53 T CA -0.800 61.227 62.100 -0.122 0.000 1.010 53 T CB 2.353 71.178 68.868 -0.070 0.000 1.068 53 T HN -0.008 nan 8.240 nan 0.000 0.481 54 K N 0.575 120.690 120.400 -0.475 0.000 2.147 54 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 54 K C 1.709 178.196 176.600 -0.188 0.000 1.049 54 K CA 1.488 57.425 56.287 -0.584 0.000 0.936 54 K CB 0.077 32.418 32.500 -0.265 0.000 0.722 54 K HN 0.375 nan 8.250 nan 0.000 0.446 55 Q N 0.304 120.034 119.800 -0.117 0.000 2.050 55 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 55 Q C 2.184 178.153 176.000 -0.052 0.000 0.980 55 Q CA 1.971 57.739 55.803 -0.058 0.000 0.840 55 Q CB -0.295 28.415 28.738 -0.047 0.000 0.898 55 Q HN 0.178 nan 8.270 nan 0.000 0.424 56 S N 0.061 115.732 115.700 -0.048 0.000 2.368 56 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 56 S C 1.530 176.140 174.600 0.016 0.000 1.030 56 S CA 1.064 59.250 58.200 -0.023 0.000 0.999 56 S CB -0.429 62.779 63.200 0.013 0.000 0.844 56 S HN 0.425 nan 8.310 nan 0.000 0.459 57 F N 2.891 122.754 119.950 -0.144 0.000 2.095 57 F HA -0.169 4.358 4.527 0.000 0.000 0.298 57 F C 1.825 177.598 175.800 -0.045 0.000 1.104 57 F CA 1.629 59.581 58.000 -0.080 0.000 1.232 57 F CB -0.526 38.292 39.000 -0.303 0.000 0.987 57 F HN 0.092 nan 8.300 nan 0.000 0.475 58 D N 0.393 120.773 120.400 -0.034 0.000 2.144 58 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 58 D C 2.119 178.329 176.300 -0.151 0.000 0.984 58 D CA 1.539 55.471 54.000 -0.113 0.000 0.834 58 D CB -0.522 40.276 40.800 -0.004 0.000 0.955 58 D HN 0.387 nan 8.370 nan 0.000 0.465 59 A N -0.409 122.333 122.820 -0.129 0.000 2.251 59 A HA 0.150 4.469 4.320 -0.000 0.000 0.209 59 A C 1.061 178.506 177.584 -0.232 0.000 1.187 59 A CA 0.066 52.013 52.037 -0.150 0.000 0.823 59 A CB -0.369 18.552 19.000 -0.131 0.000 0.846 59 A HN 0.307 nan 8.150 nan 0.000 0.486 60 c N -0.176 118.271 118.600 -0.255 0.000 4.167 60 c HA -0.180 4.389 4.570 -0.000 0.000 0.302 60 c C 0.433 173.952 174.090 -0.952 0.000 1.384 60 c CA 0.863 56.938 56.329 -0.422 0.000 2.041 60 c CB -3.065 39.269 42.510 -0.294 0.000 1.303 60 c HN 0.799 nan 8.230 nan 0.000 0.718 61 N N -0.309 118.051 118.700 -0.566 0.000 2.457 61 N HA 0.573 5.312 4.740 -0.000 0.000 0.250 61 N C 0.153 175.490 175.510 -0.287 0.000 0.982 61 N CA -0.687 52.073 53.050 -0.484 0.000 0.941 61 N CB 0.314 38.673 38.487 -0.213 0.000 1.120 61 N HN 0.211 nan 8.380 nan 0.000 0.505 62 F N 3.113 123.047 119.950 -0.027 0.000 2.684 62 F HA 0.230 4.757 4.527 -0.000 0.000 0.298 62 F C 1.530 177.306 175.800 -0.041 0.000 1.120 62 F CA -0.462 57.519 58.000 -0.032 0.000 1.332 62 F CB -0.319 38.657 39.000 -0.040 0.000 0.986 62 F HN 0.349 nan 8.300 nan 0.000 0.524 63 V N 0.976 120.937 119.914 0.078 0.000 2.469 63 V HA -0.299 3.820 4.120 -0.000 0.000 0.251 63 V C 1.264 177.381 176.094 0.038 0.000 1.064 63 V CA 2.119 64.442 62.300 0.039 0.000 1.066 63 V CB -0.460 31.364 31.823 0.001 0.000 0.667 63 V HN 0.426 nan 8.190 nan 0.000 0.461 64 N N -0.683 118.045 118.700 0.046 0.000 2.276 64 N HA 0.100 4.840 4.740 -0.000 0.000 0.212 64 N C 0.067 175.584 175.510 0.012 0.000 1.127 64 N CA -0.197 52.868 53.050 0.024 0.000 0.834 64 N CB 0.331 38.831 38.487 0.022 0.000 1.014 64 N HN 0.320 nan 8.380 nan 0.000 0.491 65 S N 0.007 115.715 115.700 0.014 0.000 2.632 65 S HA 0.109 4.579 4.470 -0.000 0.000 0.271 65 S C -0.282 174.234 174.600 -0.140 0.000 1.260 65 S CA -0.614 57.540 58.200 -0.076 0.000 1.010 65 S CB 1.479 64.626 63.200 -0.088 0.000 0.965 65 S HN 0.120 nan 8.310 nan 0.000 0.534 66 D N 1.770 122.005 120.400 -0.275 0.000 2.428 66 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 66 D C 0.893 177.050 176.300 -0.238 0.000 1.123 66 D CA -0.120 53.752 54.000 -0.213 0.000 0.869 66 D CB 0.102 40.817 40.800 -0.142 0.000 1.032 66 D HN 0.671 nan 8.370 nan 0.000 0.506 67 N N 3.368 121.992 118.700 -0.127 0.000 1.894 67 N HA -0.374 4.366 4.740 -0.000 0.000 0.214 67 N C 0.557 176.027 175.510 -0.068 0.000 1.218 67 N CA 0.990 53.995 53.050 -0.075 0.000 0.917 67 N CB -0.176 38.289 38.487 -0.036 0.000 1.324 67 N HN 0.626 nan 8.380 nan 0.000 0.697 68 D N -1.968 118.375 120.400 -0.094 0.000 4.797 68 D HA -0.225 4.415 4.640 -0.000 0.000 0.136 68 D C 0.741 177.103 176.300 0.102 0.000 0.727 68 D CA 1.559 55.589 54.000 0.050 0.000 0.962 68 D CB -0.900 39.914 40.800 0.025 0.000 0.653 68 D HN 0.126 nan 8.370 nan 0.000 0.608 69 V N -0.122 119.838 119.914 0.076 0.000 0.503 69 V HA -0.255 3.865 4.120 -0.000 0.000 0.092 69 V C -0.710 175.424 176.094 0.067 0.000 2.305 69 V CA 2.374 64.710 62.300 0.060 0.000 3.602 69 V CB -1.154 30.703 31.823 0.057 0.000 0.888 69 V HN 0.707 nan 8.190 nan 0.000 0.930 70 E N 1.980 122.230 120.200 0.084 0.000 2.134 70 E HA 0.639 4.989 4.350 -0.000 0.000 0.278 70 E C -0.057 176.599 176.600 0.094 0.000 0.959 70 E CA -0.755 55.689 56.400 0.072 0.000 0.783 70 E CB 1.292 31.026 29.700 0.056 0.000 1.095 70 E HN 0.504 nan 8.360 nan 0.000 0.399 71 R N 1.992 122.564 120.500 0.121 0.000 2.662 71 R HA 0.120 4.460 4.340 -0.000 0.000 0.396 71 R C -0.221 176.224 176.300 0.241 0.000 1.096 71 R CA -0.111 56.123 56.100 0.222 0.000 1.081 71 R CB 0.949 31.354 30.300 0.175 0.000 1.382 71 R HN 0.681 nan 8.270 nan 0.000 0.580 72 T N -1.700 112.924 114.554 0.118 0.000 2.913 72 T HA 0.381 4.731 4.350 -0.000 0.000 0.287 72 T C 0.266 174.872 174.700 -0.156 0.000 1.008 72 T CA -0.508 61.587 62.100 -0.008 0.000 1.067 72 T CB 2.231 71.090 68.868 -0.015 0.000 0.996 72 T HN -0.032 nan 8.240 nan 0.000 0.513 73 S N 1.982 117.460 115.700 -0.369 0.000 2.542 73 S HA 0.706 5.176 4.470 -0.000 0.000 0.293 73 S C -2.708 171.717 174.600 -0.291 0.000 1.089 73 S CA -1.308 56.516 58.200 -0.627 0.000 0.961 73 S CB 0.879 63.332 63.200 -1.244 0.000 1.062 73 S HN 0.836 nan 8.310 nan 0.000 0.483 74 P HA 0.412 nan 4.420 nan 0.000 0.281 74 P C -1.240 176.016 177.300 -0.074 0.000 1.249 74 P CA -0.542 62.457 63.100 -0.169 0.000 0.810 74 P CB 0.885 32.541 31.700 -0.074 0.000 1.008 75 V N 3.418 123.350 119.914 0.031 0.000 2.370 75 V HA 0.316 4.436 4.120 -0.000 0.000 0.283 75 V C 0.363 176.514 176.094 0.096 0.000 1.023 75 V CA -0.450 61.886 62.300 0.060 0.000 0.857 75 V CB 0.997 32.856 31.823 0.059 0.000 0.985 75 V HN 0.409 nan 8.190 nan 0.000 0.443 76 I N 4.917 125.513 120.570 0.043 0.000 2.382 76 I HA 0.435 4.605 4.170 -0.000 0.000 0.286 76 I C -0.115 176.017 176.117 0.026 0.000 1.002 76 I CA -0.274 61.049 61.300 0.037 0.000 1.135 76 I CB 1.570 39.575 38.000 0.009 0.000 1.288 76 I HN 0.479 nan 8.210 nan 0.000 0.448 77 E N 6.071 126.285 120.200 0.022 0.000 2.166 77 E HA 0.398 4.748 4.350 -0.000 0.000 0.275 77 E C -0.640 175.966 176.600 0.010 0.000 0.941 77 E CA -0.833 55.577 56.400 0.017 0.000 0.784 77 E CB 2.493 32.184 29.700 -0.015 0.000 1.115 77 E HN 0.417 nan 8.360 nan 0.000 0.399 78 R N 2.667 123.184 120.500 0.028 0.000 2.410 78 R HA 0.316 4.656 4.340 -0.000 0.000 0.288 78 R C -0.313 175.991 176.300 0.008 0.000 1.051 78 R CA -0.402 55.711 56.100 0.021 0.000 1.021 78 R CB 0.525 30.840 30.300 0.025 0.000 1.032 78 R HN 0.390 nan 8.270 nan 0.000 0.481 79 L N 4.840 126.054 121.223 -0.014 0.000 2.287 79 L HA 0.201 4.541 4.340 -0.000 0.000 0.280 79 L C 0.098 176.949 176.870 -0.031 0.000 1.055 79 L CA -0.338 54.446 54.840 -0.094 0.000 0.863 79 L CB 1.355 43.354 42.059 -0.100 0.000 1.245 79 L HN 0.679 nan 8.230 nan 0.000 0.432 80 D N 1.054 121.452 120.400 -0.002 0.000 2.355 80 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 80 D C 0.436 176.779 176.300 0.070 0.000 1.010 80 D CA 0.770 54.795 54.000 0.042 0.000 0.875 80 D CB 0.819 41.657 40.800 0.063 0.000 0.966 80 D HN 0.541 nan 8.370 nan 0.000 0.512 81 E N 0.468 120.742 120.200 0.123 0.000 2.312 81 E HA 0.373 4.723 4.350 -0.000 0.000 0.267 81 E C -0.081 176.644 176.600 0.209 0.000 0.894 81 E CA -0.747 55.747 56.400 0.156 0.000 0.773 81 E CB 2.297 32.099 29.700 0.171 0.000 1.241 81 E HN -0.058 nan 8.360 nan 0.000 0.432 82 L N 0.767 122.064 121.223 0.123 0.000 2.472 82 L HA 0.446 4.785 4.340 -0.000 0.000 0.260 82 L C 1.028 177.955 176.870 0.095 0.000 1.209 82 L CA 0.792 55.695 54.840 0.105 0.000 0.817 82 L CB 0.139 42.229 42.059 0.051 0.000 1.106 82 L HN 0.980 nan 8.230 nan 0.000 0.479 83 G N 1.320 110.160 108.800 0.067 0.000 2.582 83 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.222 83 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.222 83 G C -0.729 174.139 174.900 -0.053 0.000 1.311 83 G CA -0.970 44.120 45.100 -0.017 0.000 0.915 83 G HN 0.292 nan 8.290 nan 0.000 0.528 84 M N 1.033 120.509 119.600 -0.207 0.000 2.228 84 M HA 0.477 4.956 4.480 -0.000 0.000 0.351 84 M C 0.196 176.060 176.300 -0.728 0.000 1.233 84 M CA 0.342 55.404 55.300 -0.396 0.000 1.129 84 M CB 0.347 32.695 32.600 -0.419 0.000 1.604 84 M HN 0.628 nan 8.290 nan 0.000 0.457 85 H N 1.792 120.414 119.070 -0.747 0.000 2.717 85 H HA 0.583 5.139 4.556 -0.000 0.000 0.366 85 H C -1.533 173.151 175.328 -1.075 0.000 1.132 85 H CA -0.279 55.314 56.048 -0.758 0.000 1.180 85 H CB 1.484 31.017 29.762 -0.380 0.000 1.678 85 H HN 0.451 nan 8.280 nan 0.000 0.537 86 Y N 1.887 121.821 120.300 -0.609 0.000 2.361 86 Y HA 0.472 5.022 4.550 -0.000 0.000 0.337 86 Y C -1.136 174.421 175.900 -0.571 0.000 0.965 86 Y CA -0.872 56.841 58.100 -0.645 0.000 1.091 86 Y CB 1.007 39.094 38.460 -0.622 0.000 1.182 86 Y HN 0.467 nan 8.280 nan 0.000 0.450 87 F N 2.374 122.486 119.950 0.270 0.000 2.563 87 F HA 0.799 5.325 4.527 -0.000 0.000 0.316 87 F C -0.243 175.814 175.800 0.428 0.000 1.076 87 F CA -1.174 56.959 58.000 0.222 0.000 0.921 87 F CB 1.979 40.991 39.000 0.021 0.000 1.209 87 F HN 0.261 nan 8.300 nan 0.000 0.462 88 V N -1.144 119.064 119.914 0.491 0.000 3.181 88 V HA 0.649 4.769 4.120 -0.000 0.000 0.308 88 V C -1.323 175.001 176.094 0.385 0.000 1.214 88 V CA -1.282 61.312 62.300 0.491 0.000 1.053 88 V CB 1.499 33.538 31.823 0.359 0.000 1.069 88 V HN 0.981 nan 8.190 nan 0.000 0.441 89 C N 2.064 121.527 119.300 0.272 0.000 2.295 89 C HA 0.707 5.167 4.460 -0.000 0.000 0.331 89 C C 1.678 176.623 174.990 -0.076 0.000 1.280 89 C CA 0.634 59.712 59.018 0.099 0.000 1.746 89 C CB 0.526 28.247 27.740 -0.033 0.000 2.328 89 C HN 1.280 nan 8.230 nan 0.000 0.521 90 T N 2.348 116.772 114.554 -0.216 0.000 3.122 90 T HA 0.164 4.513 4.350 -0.000 0.000 0.250 90 T C 0.267 174.823 174.700 -0.239 0.000 1.067 90 T CA -0.075 61.692 62.100 -0.555 0.000 0.966 90 T CB -0.404 67.994 68.868 -0.783 0.000 1.002 90 T HN 0.472 nan 8.240 nan 0.000 0.542 91 V N 2.347 122.128 119.914 -0.220 0.000 2.555 91 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 91 V C 1.770 177.601 176.094 -0.439 0.000 1.044 91 V CA 0.518 62.610 62.300 -0.348 0.000 1.026 91 V CB -0.106 31.421 31.823 -0.493 0.000 0.981 91 V HN 0.801 nan 8.190 nan 0.000 0.480 92 G N 5.351 114.010 108.800 -0.234 0.000 2.684 92 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.332 92 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.332 92 G C 0.868 175.751 174.900 -0.027 0.000 1.306 92 G CA 0.915 45.930 45.100 -0.142 0.000 1.002 92 G HN 1.380 nan 8.290 nan 0.000 0.545 93 T N -2.992 111.588 114.554 0.043 0.000 3.186 93 T HA 0.382 4.732 4.350 -0.000 0.000 0.257 93 T C 1.403 176.221 174.700 0.196 0.000 1.029 93 T CA 1.078 63.243 62.100 0.108 0.000 0.916 93 T CB -0.219 68.701 68.868 0.086 0.000 1.041 93 T HN 0.729 nan 8.240 nan 0.000 0.562 94 H N -0.156 118.934 119.070 0.034 0.000 2.352 94 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 94 H C 2.629 177.951 175.328 -0.009 0.000 1.097 94 H CA 1.217 57.261 56.048 -0.006 0.000 1.311 94 H CB -0.160 29.588 29.762 -0.024 0.000 1.377 94 H HN 0.535 nan 8.280 nan 0.000 0.504 95 c N 0.716 119.433 118.600 0.195 0.000 2.429 95 c HA -0.119 4.451 4.570 -0.000 0.000 0.277 95 c C 2.940 177.068 174.090 0.063 0.000 1.262 95 c CA 1.381 57.797 56.329 0.145 0.000 1.733 95 c CB -0.942 41.767 42.510 0.331 0.000 2.010 95 c HN 0.452 nan 8.230 nan 0.000 0.483 96 S N 0.644 116.378 115.700 0.058 0.000 2.442 96 S HA -0.131 4.338 4.470 -0.000 0.000 0.236 96 S C 1.230 175.839 174.600 0.014 0.000 1.007 96 S CA 1.511 59.715 58.200 0.006 0.000 0.965 96 S CB -0.708 62.492 63.200 0.001 0.000 0.773 96 S HN 0.789 nan 8.310 nan 0.000 0.504 97 N N 0.116 118.835 118.700 0.032 0.000 2.314 97 N HA 0.281 5.020 4.740 -0.000 0.000 0.200 97 N C 0.951 176.471 175.510 0.017 0.000 1.135 97 N CA 0.350 53.410 53.050 0.017 0.000 0.835 97 N CB 0.550 39.042 38.487 0.009 0.000 0.989 97 N HN 0.421 nan 8.380 nan 0.000 0.478 98 G N 0.756 109.578 108.800 0.036 0.000 2.179 98 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 98 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 98 G C 0.091 175.072 174.900 0.134 0.000 0.990 98 G CA -0.455 44.701 45.100 0.093 0.000 0.646 98 G HN 0.419 nan 8.290 nan 0.000 0.517 99 Q N 1.110 120.907 119.800 -0.005 0.000 2.844 99 Q HA 0.463 4.803 4.340 -0.000 0.000 0.235 99 Q C 0.253 176.195 176.000 -0.097 0.000 1.336 99 Q CA -0.026 55.630 55.803 -0.245 0.000 1.026 99 Q CB -0.272 28.131 28.738 -0.559 0.000 1.513 99 Q HN 0.660 nan 8.270 nan 0.000 0.577 100 K N 1.347 121.867 120.400 0.201 0.000 2.568 100 K HA 0.566 4.886 4.320 -0.000 0.000 0.273 100 K C -1.961 175.047 176.600 0.678 0.000 0.951 100 K CA -1.081 55.499 56.287 0.488 0.000 0.854 100 K CB 1.284 33.862 32.500 0.130 0.000 1.424 100 K HN 0.228 nan 8.250 nan 0.000 0.427 101 L N 0.857 122.588 121.223 0.847 0.000 2.464 101 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 101 L C -1.607 175.564 176.870 0.501 0.000 0.965 101 L CA 0.081 55.309 54.840 0.647 0.000 0.833 101 L CB 2.424 44.759 42.059 0.461 0.000 1.296 101 L HN 0.889 nan 8.230 nan 0.000 0.405 102 S N 5.387 121.279 115.700 0.320 0.000 2.502 102 S HA 0.902 5.372 4.470 -0.000 0.000 0.304 102 S C -0.495 174.082 174.600 -0.038 0.000 1.097 102 S CA -0.612 57.555 58.200 -0.054 0.000 1.045 102 S CB 1.182 64.315 63.200 -0.111 0.000 1.019 102 S HN 0.856 nan 8.310 nan 0.000 0.481 103 I N -0.174 120.289 120.570 -0.179 0.000 2.934 103 I HA 0.614 4.784 4.170 -0.000 0.000 0.306 103 I C -0.870 175.157 176.117 -0.149 0.000 1.110 103 I CA -1.043 60.136 61.300 -0.202 0.000 1.019 103 I CB 2.272 39.927 38.000 -0.576 0.000 1.227 103 I HN 0.725 nan 8.210 nan 0.000 0.434 104 N N 3.503 122.187 118.700 -0.027 0.000 2.417 104 N HA 0.459 5.199 4.740 -0.000 0.000 0.274 104 N C -1.535 174.033 175.510 0.097 0.000 0.987 104 N CA -0.423 52.641 53.050 0.023 0.000 0.912 104 N CB 2.006 40.517 38.487 0.039 0.000 1.177 104 N HN 0.537 nan 8.380 nan 0.000 0.490 105 V N 4.219 124.191 119.914 0.097 0.000 2.407 105 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 105 V C 0.620 176.768 176.094 0.089 0.000 1.037 105 V CA -0.600 61.765 62.300 0.108 0.000 0.900 105 V CB 1.071 32.936 31.823 0.070 0.000 0.983 105 V HN 0.488 nan 8.190 nan 0.000 0.459 106 V N 2.569 122.532 119.914 0.081 0.000 3.177 106 V HA 1.001 5.121 4.120 -0.000 0.000 0.319 106 V C 0.469 176.591 176.094 0.046 0.000 1.125 106 V CA -0.746 61.585 62.300 0.051 0.000 1.029 106 V CB 1.577 33.421 31.823 0.035 0.000 1.119 106 V HN 0.973 nan 8.190 nan 0.000 0.452 107 A N 0.639 123.478 122.820 0.032 0.000 2.366 107 A HA 0.714 5.034 4.320 -0.000 0.000 0.250 107 A C 1.377 178.975 177.584 0.023 0.000 1.099 107 A CA 0.340 52.394 52.037 0.028 0.000 0.794 107 A CB 0.118 19.130 19.000 0.020 0.000 1.056 107 A HN 1.998 nan 8.150 nan 0.000 0.499 108 A N 0.410 123.242 122.820 0.020 0.000 1.997 108 A HA 0.353 4.672 4.320 -0.000 0.000 0.212 108 A C 1.515 179.104 177.584 0.007 0.000 1.178 108 A CA 1.288 53.334 52.037 0.015 0.000 0.698 108 A CB -1.429 17.581 19.000 0.016 0.000 0.842 108 A HN 1.412 nan 8.150 nan 0.000 0.458 109 N N 0.000 118.704 118.700 0.007 0.000 1.763 109 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 109 N CA 0.000 53.052 53.050 0.003 0.000 0.885 109 N CB 0.000 nan 38.487 nan 0.000 1.341 109 N HN 0.000 nan 8.380 nan 0.000 0.667