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 3fwu_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPVIQTFVST PLDHHKRENL AQVYRAVTRD VLGKPEDLVM MTFHDSTPMH DATA SEQUENCE FFGSTDPVAC VRVEALGGYG PSEPEKVTSI VTAAITKECG IVADRIFVLY DATA SEQUENCE FSPLHCGWNG TNF 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 0.000 176.221 176.300 -0.132 0.000 1.140 0 M CA 0.000 55.165 55.300 -0.225 0.000 0.988 0 M CB 0.000 32.427 32.600 -0.289 0.000 1.302 1 P HA 0.522 nan 4.420 nan 0.000 0.276 1 P C -0.786 176.476 177.300 -0.063 0.000 1.244 1 P CA -0.415 62.652 63.100 -0.056 0.000 0.801 1 P CB 1.680 33.365 31.700 -0.024 0.000 1.006 2 V N 2.691 122.579 119.914 -0.043 0.000 2.604 2 V HA 0.431 4.563 4.120 0.020 0.000 0.305 2 V C 0.220 176.252 176.094 -0.103 0.000 1.043 2 V CA -0.574 61.686 62.300 -0.067 0.000 0.888 2 V CB 1.640 33.440 31.823 -0.039 0.000 0.995 2 V HN 0.383 nan 8.190 nan 0.000 0.429 3 I N 4.287 124.743 120.570 -0.190 0.000 2.439 3 I HA 0.420 4.602 4.170 0.020 0.000 0.283 3 I C -0.423 175.501 176.117 -0.322 0.000 1.023 3 I CA -0.411 60.705 61.300 -0.307 0.000 1.100 3 I CB 1.792 39.456 38.000 -0.560 0.000 1.238 3 I HN 0.563 nan 8.210 nan 0.000 0.445 4 Q N 4.684 124.361 119.800 -0.205 0.000 2.290 4 Q HA 0.441 4.793 4.340 0.020 0.000 0.259 4 Q C -0.729 175.173 176.000 -0.163 0.000 0.941 4 Q CA -0.494 55.202 55.803 -0.178 0.000 0.912 4 Q CB 2.331 31.062 28.738 -0.012 0.000 1.244 4 Q HN 0.485 nan 8.270 nan 0.000 0.441 5 T N 3.545 117.944 114.554 -0.259 0.000 2.788 5 T HA 0.420 4.782 4.350 0.020 0.000 0.296 5 T C -0.864 173.798 174.700 -0.065 0.000 1.009 5 T CA -0.368 61.689 62.100 -0.072 0.000 0.949 5 T CB 0.035 68.919 68.868 0.027 0.000 0.946 5 T HN 0.248 nan 8.240 nan 0.000 0.453 6 F N 3.380 123.407 119.950 0.129 0.000 2.415 6 F HA 0.594 5.020 4.527 -0.167 0.000 0.348 6 F C 0.490 176.345 175.800 0.092 0.000 1.119 6 F CA -0.928 57.147 58.000 0.125 0.000 1.069 6 F CB 1.215 40.238 39.000 0.038 0.000 1.124 6 F HN 0.305 nan 8.300 nan 0.000 0.472 7 V N -0.318 119.746 119.914 0.249 0.000 3.040 7 V HA 0.567 4.699 4.120 0.020 0.000 0.312 7 V C 0.301 176.480 176.094 0.141 0.000 1.115 7 V CA -0.548 61.851 62.300 0.165 0.000 0.998 7 V CB 1.577 33.477 31.823 0.128 0.000 1.042 7 V HN 0.712 nan 8.190 nan 0.000 0.433 8 S N 0.374 116.133 115.700 0.098 0.000 2.528 8 S HA 0.083 4.565 4.470 0.020 0.000 0.219 8 S C 0.879 175.520 174.600 0.069 0.000 0.985 8 S CA 0.498 58.747 58.200 0.082 0.000 0.914 8 S CB -0.654 62.581 63.200 0.058 0.000 0.776 8 S HN 1.403 nan 8.310 nan 0.000 0.526 9 T N 0.070 114.663 114.554 0.065 0.000 2.927 9 T HA 0.619 4.982 4.350 0.020 0.000 0.281 9 T C -3.271 171.460 174.700 0.052 0.000 0.998 9 T CA -2.400 59.731 62.100 0.051 0.000 1.019 9 T CB 0.835 69.729 68.868 0.042 0.000 1.061 9 T HN -0.068 nan 8.240 nan 0.000 0.518 10 P HA 0.374 nan 4.420 nan 0.000 0.275 10 P C -0.887 176.425 177.300 0.020 0.000 1.227 10 P CA -0.426 62.693 63.100 0.031 0.000 0.781 10 P CB 0.387 32.101 31.700 0.024 0.000 0.906 11 L N 3.258 124.484 121.223 0.006 0.000 2.322 11 L HA 0.439 4.792 4.340 0.020 0.000 0.281 11 L C 0.509 177.352 176.870 -0.045 0.000 1.014 11 L CA -0.740 54.079 54.840 -0.035 0.000 0.815 11 L CB 1.460 43.476 42.059 -0.072 0.000 1.247 11 L HN 0.421 nan 8.230 nan 0.000 0.421 12 D N -0.929 119.446 120.400 -0.041 0.000 2.569 12 D HA 0.096 4.749 4.640 0.020 0.000 0.266 12 D C 0.819 177.098 176.300 -0.034 0.000 1.164 12 D CA -0.526 53.470 54.000 -0.007 0.000 1.071 12 D CB 0.506 41.329 40.800 0.038 0.000 1.183 12 D HN 0.520 nan 8.370 nan 0.000 0.613 13 H N -1.165 117.871 119.070 -0.056 0.000 2.319 13 H HA -0.253 4.316 4.556 0.022 0.000 0.297 13 H C 1.886 177.170 175.328 -0.074 0.000 1.097 13 H CA 2.749 58.753 56.048 -0.073 0.000 1.285 13 H CB -0.243 29.499 29.762 -0.033 0.000 1.368 13 H HN 0.636 nan 8.280 nan 0.000 0.495 14 H N 0.164 119.211 119.070 -0.039 0.000 2.319 14 H HA -0.072 4.497 4.556 0.021 0.000 0.299 14 H C 2.079 177.301 175.328 -0.177 0.000 1.092 14 H CA 2.220 58.221 56.048 -0.078 0.000 1.302 14 H CB 0.066 29.821 29.762 -0.013 0.000 1.373 14 H HN 0.355 nan 8.280 nan 0.000 0.497 15 K N -0.169 120.109 120.400 -0.203 0.000 2.097 15 K HA -0.051 4.281 4.320 0.020 0.000 0.205 15 K C 2.480 178.831 176.600 -0.416 0.000 1.050 15 K CA 1.184 57.305 56.287 -0.277 0.000 0.938 15 K CB 0.044 32.461 32.500 -0.139 0.000 0.718 15 K HN 0.273 nan 8.250 nan 0.000 0.442 16 R N 0.763 120.943 120.500 -0.535 0.000 2.075 16 R HA -0.137 4.215 4.340 0.020 0.000 0.232 16 R C 2.298 178.185 176.300 -0.689 0.000 1.126 16 R CA 1.338 56.894 56.100 -0.907 0.000 0.963 16 R CB -0.142 29.570 30.300 -0.980 0.000 0.858 16 R HN 0.127 nan 8.270 nan 0.000 0.435 17 E N 1.250 121.101 120.200 -0.581 0.000 2.051 17 E HA -0.183 4.179 4.350 0.020 0.000 0.192 17 E C 1.537 177.935 176.600 -0.337 0.000 0.991 17 E CA 1.583 57.724 56.400 -0.433 0.000 0.799 17 E CB -0.213 29.213 29.700 -0.456 0.000 0.748 17 E HN 0.152 nan 8.360 nan 0.000 0.449 18 N N -0.007 118.453 118.700 -0.401 0.000 2.120 18 N HA -0.118 4.634 4.740 0.020 0.000 0.188 18 N C 1.900 177.227 175.510 -0.305 0.000 1.024 18 N CA 1.248 54.092 53.050 -0.343 0.000 0.852 18 N CB -0.337 37.899 38.487 -0.418 0.000 1.003 18 N HN 0.235 nan 8.380 nan 0.000 0.424 19 L N 0.389 121.405 121.223 -0.344 0.000 2.056 19 L HA -0.081 4.271 4.340 0.020 0.000 0.207 19 L C 2.385 178.968 176.870 -0.480 0.000 1.078 19 L CA 1.135 55.708 54.840 -0.446 0.000 0.749 19 L CB -0.581 41.311 42.059 -0.278 0.000 0.901 19 L HN 0.107 nan 8.230 nan 0.000 0.433 20 A N -0.589 122.148 122.820 -0.138 0.000 1.940 20 A HA -0.234 4.098 4.320 0.020 0.000 0.219 20 A C 2.267 179.831 177.584 -0.033 0.000 1.176 20 A CA 1.469 53.539 52.037 0.056 0.000 0.631 20 A CB -0.369 18.691 19.000 0.100 0.000 0.814 20 A HN 0.411 nan 8.150 nan 0.000 0.446 21 Q N -0.465 119.271 119.800 -0.108 0.000 2.123 21 Q HA -0.056 4.296 4.340 0.020 0.000 0.199 21 Q C 2.329 178.285 176.000 -0.074 0.000 0.966 21 Q CA 1.345 57.103 55.803 -0.076 0.000 0.845 21 Q CB -0.827 27.859 28.738 -0.087 0.000 0.907 21 Q HN 0.486 nan 8.270 nan 0.000 0.439 22 V N 0.641 120.462 119.914 -0.155 0.000 2.287 22 V HA -0.267 3.865 4.120 0.020 0.000 0.248 22 V C 2.008 178.105 176.094 0.006 0.000 1.053 22 V CA 1.735 63.959 62.300 -0.126 0.000 1.027 22 V CB -0.715 30.968 31.823 -0.232 0.000 0.646 22 V HN 0.254 nan 8.190 nan 0.000 0.447 23 Y N 0.490 120.803 120.300 0.022 0.000 2.314 23 Y HA -0.071 4.496 4.550 0.028 0.000 0.293 23 Y C 2.578 178.482 175.900 0.006 0.000 1.129 23 Y CA 0.705 58.814 58.100 0.015 0.000 1.201 23 Y CB -0.814 37.653 38.460 0.010 0.000 0.999 23 Y HN 0.195 nan 8.280 nan 0.000 0.541 24 R N -0.109 120.477 120.500 0.143 0.000 2.081 24 R HA -0.116 4.236 4.340 0.020 0.000 0.235 24 R C 2.536 178.867 176.300 0.052 0.000 1.131 24 R CA 1.245 57.388 56.100 0.072 0.000 0.960 24 R CB -0.595 29.728 30.300 0.038 0.000 0.856 24 R HN 0.291 nan 8.270 nan 0.000 0.436 25 A N 0.996 123.843 122.820 0.045 0.000 1.902 25 A HA -0.147 4.186 4.320 0.020 0.000 0.217 25 A C 2.382 179.995 177.584 0.048 0.000 1.181 25 A CA 1.831 53.888 52.037 0.033 0.000 0.623 25 A CB -0.789 18.222 19.000 0.019 0.000 0.818 25 A HN 0.262 nan 8.150 nan 0.000 0.443 26 V N -2.820 117.141 119.914 0.078 0.000 2.515 26 V HA -0.166 3.967 4.120 0.020 0.000 0.250 26 V C 2.155 178.292 176.094 0.072 0.000 1.058 26 V CA 2.651 65.002 62.300 0.085 0.000 1.064 26 V CB -1.801 30.101 31.823 0.132 0.000 0.675 26 V HN 0.403 nan 8.190 nan 0.000 0.461 27 T N 0.169 114.764 114.554 0.067 0.000 2.777 27 T HA -0.124 4.239 4.350 0.020 0.000 0.266 27 T C 2.008 176.722 174.700 0.022 0.000 1.040 27 T CA 2.084 64.210 62.100 0.042 0.000 1.141 27 T CB -0.268 68.615 68.868 0.025 0.000 0.868 27 T HN 0.602 nan 8.240 nan 0.000 0.444 28 R N 0.716 121.227 120.500 0.019 0.000 2.062 28 R HA -0.065 4.287 4.340 0.020 0.000 0.226 28 R C 1.608 177.915 176.300 0.012 0.000 1.125 28 R CA 1.498 57.602 56.100 0.007 0.000 0.966 28 R CB -0.066 30.236 30.300 0.004 0.000 0.861 28 R HN 0.241 nan 8.270 nan 0.000 0.433 29 D N -0.286 120.125 120.400 0.019 0.000 2.213 29 D HA -0.048 4.604 4.640 0.020 0.000 0.205 29 D C 1.849 178.162 176.300 0.021 0.000 0.961 29 D CA 0.887 54.898 54.000 0.018 0.000 0.853 29 D CB 0.328 41.139 40.800 0.019 0.000 0.967 29 D HN 0.129 nan 8.370 nan 0.000 0.496 30 V N 0.634 120.567 119.914 0.032 0.000 2.690 30 V HA 0.037 4.169 4.120 0.020 0.000 0.240 30 V C 2.338 178.458 176.094 0.043 0.000 1.078 30 V CA 0.412 62.734 62.300 0.036 0.000 1.102 30 V CB 0.109 31.959 31.823 0.046 0.000 0.800 30 V HN 0.097 nan 8.190 nan 0.000 0.479 31 L N 0.804 122.059 121.223 0.053 0.000 2.418 31 L HA 0.239 4.591 4.340 0.020 0.000 0.218 31 L C 1.693 178.576 176.870 0.021 0.000 1.125 31 L CA 0.997 55.871 54.840 0.056 0.000 0.835 31 L CB -0.748 41.354 42.059 0.071 0.000 0.953 31 L HN 0.612 nan 8.230 nan 0.000 0.454 32 G N 1.558 110.365 108.800 0.012 0.000 2.273 32 G HA2 -0.290 3.683 3.960 0.020 0.000 0.280 32 G HA3 -0.290 3.683 3.960 0.020 0.000 0.280 32 G C 0.026 174.916 174.900 -0.016 0.000 1.047 32 G CA 0.420 45.519 45.100 -0.002 0.000 0.869 32 G HN 0.408 nan 8.290 nan 0.000 0.502 33 K N 0.056 120.443 120.400 -0.021 0.000 2.400 33 K HA 0.604 4.937 4.320 0.020 0.000 0.246 33 K C -2.561 174.008 176.600 -0.051 0.000 0.995 33 K CA -2.278 53.981 56.287 -0.046 0.000 0.840 33 K CB 2.581 35.046 32.500 -0.058 0.000 1.293 33 K HN -0.014 nan 8.250 nan 0.000 0.445 34 P HA -0.029 nan 4.420 nan 0.000 0.271 34 P C -0.270 176.985 177.300 -0.074 0.000 1.220 34 P CA 0.149 63.204 63.100 -0.075 0.000 0.768 34 P CB 0.662 32.299 31.700 -0.105 0.000 0.848 35 E N 1.612 121.785 120.200 -0.046 0.000 2.268 35 E HA -0.189 4.173 4.350 0.020 0.000 0.195 35 E C 0.461 177.036 176.600 -0.042 0.000 0.995 35 E CA 0.747 57.130 56.400 -0.029 0.000 0.836 35 E CB -0.448 29.247 29.700 -0.008 0.000 0.763 35 E HN 0.305 nan 8.360 nan 0.000 0.491 36 D N 0.460 120.823 120.400 -0.061 0.000 2.312 36 D HA -0.031 4.621 4.640 0.020 0.000 0.211 36 D C 1.081 177.306 176.300 -0.124 0.000 0.964 36 D CA 0.582 54.541 54.000 -0.070 0.000 0.877 36 D CB 0.246 41.007 40.800 -0.065 0.000 0.924 36 D HN 0.195 nan 8.370 nan 0.000 0.515 37 L N 0.025 121.146 121.223 -0.171 0.000 2.667 37 L HA 0.132 4.484 4.340 0.020 0.000 0.232 37 L C 0.356 177.107 176.870 -0.198 0.000 1.138 37 L CA 0.037 54.716 54.840 -0.268 0.000 0.921 37 L CB 0.684 42.526 42.059 -0.362 0.000 1.180 37 L HN -0.223 nan 8.230 nan 0.000 0.487 38 V N 1.102 120.946 119.914 -0.116 0.000 2.432 38 V HA 0.282 4.414 4.120 0.020 0.000 0.271 38 V C 0.086 176.138 176.094 -0.071 0.000 1.046 38 V CA -0.271 61.978 62.300 -0.084 0.000 0.945 38 V CB 1.261 33.060 31.823 -0.040 0.000 0.992 38 V HN 0.231 nan 8.190 nan 0.000 0.471 39 M N 8.067 127.618 119.600 -0.080 0.000 2.157 39 M HA 0.564 5.056 4.480 0.020 0.000 0.354 39 M C -0.896 175.345 176.300 -0.098 0.000 1.170 39 M CA -0.202 55.061 55.300 -0.062 0.000 1.060 39 M CB 1.150 33.725 32.600 -0.042 0.000 1.615 39 M HN 0.674 nan 8.290 nan 0.000 0.460 40 M N 3.952 123.488 119.600 -0.107 0.000 2.321 40 M HA 0.442 4.934 4.480 0.020 0.000 0.315 40 M C -0.545 175.548 176.300 -0.345 0.000 1.052 40 M CA -0.695 54.455 55.300 -0.250 0.000 0.936 40 M CB 2.343 34.846 32.600 -0.161 0.000 1.639 40 M HN 0.656 nan 8.290 nan 0.000 0.433 41 T N -0.515 113.735 114.554 -0.507 0.000 2.885 41 T HA 0.789 5.152 4.350 0.020 0.000 0.285 41 T C -0.908 173.255 174.700 -0.895 0.000 1.019 41 T CA -0.640 61.147 62.100 -0.521 0.000 1.010 41 T CB 1.140 69.831 68.868 -0.295 0.000 1.022 41 T HN 0.364 nan 8.240 nan 0.000 0.466 42 F N 1.108 120.750 119.950 -0.513 0.000 2.493 42 F HA 0.447 4.996 4.527 0.037 0.000 0.329 42 F C -0.026 175.366 175.800 -0.679 0.000 1.126 42 F CA -0.900 56.840 58.000 -0.433 0.000 0.937 42 F CB 1.774 40.650 39.000 -0.208 0.000 1.146 42 F HN 0.714 nan 8.300 nan 0.000 0.442 43 H N 1.142 120.135 119.070 -0.128 0.000 2.791 43 H HA 0.252 4.874 4.556 0.110 0.000 0.272 43 H C -0.798 174.539 175.328 0.015 0.000 1.188 43 H CA -1.065 54.899 56.048 -0.139 0.000 1.436 43 H CB 0.451 29.936 29.762 -0.461 0.000 1.467 43 H HN 0.494 nan 8.280 nan 0.000 0.500 44 D N 0.454 120.926 120.400 0.120 0.000 2.432 44 D HA 0.162 4.815 4.640 0.020 0.000 0.258 44 D C 0.325 176.694 176.300 0.115 0.000 1.146 44 D CA -0.929 53.139 54.000 0.113 0.000 1.015 44 D CB 0.936 41.776 40.800 0.068 0.000 1.107 44 D HN 0.262 nan 8.370 nan 0.000 0.529 45 S N -1.075 114.682 115.700 0.096 0.000 3.549 45 S HA -0.146 4.336 4.470 0.020 0.000 0.366 45 S C -0.167 174.496 174.600 0.105 0.000 1.012 45 S CA 0.858 59.110 58.200 0.085 0.000 1.141 45 S CB -1.946 61.294 63.200 0.066 0.000 0.910 45 S HN 0.665 nan 8.310 nan 0.000 0.471 46 T N 3.458 118.095 114.554 0.138 0.000 2.761 46 T HA 0.359 4.721 4.350 0.020 0.000 0.296 46 T C -2.169 172.592 174.700 0.101 0.000 0.934 46 T CA -0.951 61.239 62.100 0.150 0.000 1.091 46 T CB 0.787 69.797 68.868 0.236 0.000 0.896 46 T HN 0.009 nan 8.240 nan 0.000 0.515 47 P HA 0.271 nan 4.420 nan 0.000 0.271 47 P C -0.564 176.773 177.300 0.063 0.000 1.233 47 P CA 0.147 63.287 63.100 0.067 0.000 0.764 47 P CB 0.340 32.076 31.700 0.060 0.000 0.825 48 M N 2.469 122.111 119.600 0.069 0.000 2.667 48 M HA 0.508 5.000 4.480 0.020 0.000 0.286 48 M C -0.731 175.647 176.300 0.130 0.000 1.270 48 M CA -0.657 54.685 55.300 0.072 0.000 0.826 48 M CB 2.681 35.300 32.600 0.032 0.000 1.743 48 M HN 0.335 nan 8.290 nan 0.000 0.460 49 H N 0.305 119.403 119.070 0.048 0.000 3.026 49 H HA 0.666 5.233 4.556 0.017 0.000 0.352 49 H C -2.254 173.174 175.328 0.166 0.000 1.090 49 H CA -0.445 55.651 56.048 0.081 0.000 1.268 49 H CB 1.598 31.387 29.762 0.045 0.000 1.816 49 H HN 0.555 nan 8.280 nan 0.000 0.518 50 F N 5.484 125.409 119.950 -0.041 0.000 2.652 50 F HA 0.236 4.781 4.527 0.030 0.000 0.320 50 F C -1.264 174.584 175.800 0.080 0.000 1.115 50 F CA -0.967 57.036 58.000 0.004 0.000 1.053 50 F CB 0.528 39.483 39.000 -0.075 0.000 1.297 50 F HN 0.761 nan 8.300 nan 0.000 0.471 51 F N 5.050 124.583 119.950 -0.696 0.000 3.067 51 F HA -0.059 4.479 4.527 0.018 0.000 0.279 51 F C 1.257 176.892 175.800 -0.276 0.000 0.945 51 F CA 1.798 59.447 58.000 -0.585 0.000 0.948 51 F CB -0.631 37.892 39.000 -0.795 0.000 0.898 51 F HN 1.393 nan 8.300 nan 0.000 0.746 52 G N 0.377 109.139 108.800 -0.064 0.000 2.148 52 G HA2 -0.082 3.891 3.960 0.020 0.000 0.254 52 G HA3 -0.082 3.891 3.960 0.020 0.000 0.254 52 G C 0.188 174.988 174.900 -0.167 0.000 0.981 52 G CA 0.685 45.772 45.100 -0.020 0.000 0.670 52 G HN 1.807 nan 8.290 nan 0.000 0.528 53 S N -2.565 112.914 115.700 -0.369 0.000 2.615 53 S HA 0.721 5.203 4.470 0.020 0.000 0.269 53 S C 0.441 174.802 174.600 -0.399 0.000 1.161 53 S CA 0.749 58.734 58.200 -0.358 0.000 0.817 53 S CB 1.343 64.464 63.200 -0.131 0.000 1.131 53 S HN 1.365 nan 8.310 nan 0.000 0.467 54 T N -1.671 112.754 114.554 -0.215 0.000 3.145 54 T HA 0.304 4.666 4.350 0.020 0.000 0.255 54 T C -0.284 174.399 174.700 -0.028 0.000 1.039 54 T CA -0.248 61.797 62.100 -0.090 0.000 0.928 54 T CB -0.655 68.201 68.868 -0.020 0.000 1.029 54 T HN 0.521 nan 8.240 nan 0.000 0.554 55 D N 3.389 123.771 120.400 -0.031 0.000 2.378 55 D HA 0.213 4.865 4.640 0.020 0.000 0.238 55 D C -2.388 173.922 176.300 0.017 0.000 1.180 55 D CA -1.570 52.428 54.000 -0.004 0.000 0.895 55 D CB 0.258 41.052 40.800 -0.009 0.000 1.192 55 D HN 0.126 nan 8.370 nan 0.000 0.438 56 P HA -0.061 nan 4.420 nan 0.000 0.259 56 P C -0.636 176.684 177.300 0.034 0.000 1.163 56 P CA 0.435 63.552 63.100 0.029 0.000 0.760 56 P CB 0.426 32.141 31.700 0.025 0.000 0.762 57 V N 2.621 122.553 119.914 0.030 0.000 3.120 57 V HA 0.832 4.964 4.120 0.020 0.000 0.303 57 V C -1.719 174.370 176.094 -0.008 0.000 1.238 57 V CA -0.714 61.586 62.300 0.001 0.000 1.008 57 V CB 2.324 34.142 31.823 -0.009 0.000 1.064 57 V HN 0.584 nan 8.190 nan 0.000 0.434 58 A N 3.733 126.527 122.820 -0.043 0.000 2.449 58 A HA 0.860 5.192 4.320 0.020 0.000 0.302 58 A C -1.053 176.520 177.584 -0.019 0.000 1.048 58 A CA -0.190 51.857 52.037 0.018 0.000 0.708 58 A CB 1.700 20.740 19.000 0.065 0.000 1.274 58 A HN 1.743 nan 8.150 nan 0.000 0.410 59 C N 2.641 121.984 119.300 0.071 0.000 2.381 59 C HA 0.704 5.176 4.460 0.020 0.000 0.328 59 C C -0.876 174.227 174.990 0.188 0.000 1.190 59 C CA -0.224 58.849 59.018 0.092 0.000 1.369 59 C CB -0.153 27.591 27.740 0.008 0.000 2.029 59 C HN 0.728 nan 8.230 nan 0.000 0.448 60 V N 7.377 127.361 119.914 0.116 0.000 2.398 60 V HA 0.575 4.707 4.120 0.020 0.000 0.286 60 V C -0.023 176.064 176.094 -0.011 0.000 1.026 60 V CA -0.449 61.884 62.300 0.054 0.000 0.868 60 V CB 1.582 33.398 31.823 -0.011 0.000 0.982 60 V HN 0.833 nan 8.190 nan 0.000 0.443 61 R N 3.283 123.798 120.500 0.024 0.000 2.393 61 R HA 0.745 5.097 4.340 0.020 0.000 0.310 61 R C -1.298 174.963 176.300 -0.066 0.000 0.968 61 R CA -0.592 55.533 56.100 0.042 0.000 0.867 61 R CB 2.089 32.501 30.300 0.188 0.000 1.124 61 R HN 0.512 nan 8.270 nan 0.000 0.450 62 V N 2.822 122.665 119.914 -0.118 0.000 2.409 62 V HA 0.302 4.434 4.120 0.020 0.000 0.291 62 V C -0.363 175.840 176.094 0.182 0.000 1.020 62 V CA -0.761 61.487 62.300 -0.086 0.000 0.848 62 V CB 1.675 33.321 31.823 -0.297 0.000 0.990 62 V HN 0.758 nan 8.190 nan 0.000 0.430 63 E N 3.176 123.477 120.200 0.168 0.000 2.191 63 E HA 0.777 5.139 4.350 0.020 0.000 0.263 63 E C -0.595 176.079 176.600 0.124 0.000 0.881 63 E CA -0.483 56.038 56.400 0.203 0.000 0.757 63 E CB 2.189 31.954 29.700 0.109 0.000 1.147 63 E HN 0.847 nan 8.360 nan 0.000 0.414 64 A N 3.168 126.033 122.820 0.074 0.000 2.375 64 A HA 0.412 4.744 4.320 0.020 0.000 0.295 64 A C -1.108 176.372 177.584 -0.174 0.000 1.066 64 A CA -0.765 51.203 52.037 -0.115 0.000 0.722 64 A CB 0.784 19.610 19.000 -0.290 0.000 1.206 64 A HN 0.572 nan 8.150 nan 0.000 0.435 65 L N 2.778 123.936 121.223 -0.109 0.000 2.499 65 L HA 0.460 4.812 4.340 0.020 0.000 0.273 65 L C 1.329 178.119 176.870 -0.133 0.000 1.195 65 L CA 2.354 57.141 54.840 -0.088 0.000 0.882 65 L CB 0.482 42.519 42.059 -0.036 0.000 1.133 65 L HN 1.794 nan 8.230 nan 0.000 0.483 66 G N 2.313 111.040 108.800 -0.122 0.000 2.176 66 G HA2 0.003 3.975 3.960 0.020 0.000 0.253 66 G HA3 0.003 3.975 3.960 0.020 0.000 0.253 66 G C 1.070 175.855 174.900 -0.191 0.000 0.979 66 G CA 0.371 45.397 45.100 -0.124 0.000 0.641 66 G HN 1.939 nan 8.290 nan 0.000 0.530 67 G N -1.188 107.419 108.800 -0.322 0.000 2.553 67 G HA2 0.111 4.083 3.960 0.020 0.000 0.242 67 G HA3 0.111 4.083 3.960 0.020 0.000 0.242 67 G C -0.253 174.220 174.900 -0.712 0.000 1.277 67 G CA 0.309 45.147 45.100 -0.438 0.000 0.910 67 G HN 1.510 nan 8.290 nan 0.000 0.576 68 Y N -0.105 120.178 120.300 -0.029 0.000 2.512 68 Y HA 0.599 5.157 4.550 0.013 0.000 0.348 68 Y C 1.090 176.957 175.900 -0.056 0.000 0.990 68 Y CA -0.190 57.881 58.100 -0.048 0.000 1.033 68 Y CB 1.573 39.978 38.460 -0.092 0.000 1.259 68 Y HN 1.030 nan 8.280 nan 0.000 0.461 69 G N 1.388 110.245 108.800 0.095 0.000 2.636 69 G HA2 0.258 4.230 3.960 0.020 0.000 0.246 69 G HA3 0.258 4.230 3.960 0.020 0.000 0.246 69 G C -1.920 172.992 174.900 0.019 0.000 1.216 69 G CA -0.997 44.125 45.100 0.036 0.000 0.854 69 G HN 0.466 nan 8.290 nan 0.000 0.572 70 P HA -0.078 nan 4.420 nan 0.000 0.217 70 P C 1.868 179.141 177.300 -0.046 0.000 1.150 70 P CA 1.825 64.910 63.100 -0.025 0.000 0.832 70 P CB 0.209 31.896 31.700 -0.021 0.000 0.787 71 S N -1.980 113.698 115.700 -0.037 0.000 2.556 71 S HA 0.136 4.618 4.470 0.020 0.000 0.216 71 S C 1.570 176.132 174.600 -0.063 0.000 0.970 71 S CA -0.215 57.955 58.200 -0.051 0.000 0.912 71 S CB -0.612 62.569 63.200 -0.032 0.000 0.790 71 S HN 0.133 nan 8.310 nan 0.000 0.504 72 E N 2.374 122.541 120.200 -0.055 0.000 2.047 72 E HA -0.042 4.320 4.350 0.020 0.000 0.191 72 E C -0.839 175.661 176.600 -0.165 0.000 0.987 72 E CA 1.171 57.541 56.400 -0.049 0.000 0.799 72 E CB -1.103 28.623 29.700 0.044 0.000 0.752 72 E HN 0.466 nan 8.360 nan 0.000 0.449 73 P HA -0.226 nan 4.420 nan 0.000 0.216 73 P C 1.063 178.134 177.300 -0.381 0.000 1.150 73 P CA 1.543 64.206 63.100 -0.728 0.000 0.837 73 P CB -0.116 30.928 31.700 -1.094 0.000 0.786 74 E N 0.625 120.684 120.200 -0.236 0.000 2.077 74 E HA -0.213 4.149 4.350 0.020 0.000 0.193 74 E C 1.694 178.259 176.600 -0.057 0.000 0.989 74 E CA 1.168 57.495 56.400 -0.122 0.000 0.800 74 E CB -0.746 28.899 29.700 -0.092 0.000 0.746 74 E HN 0.215 nan 8.360 nan 0.000 0.452 75 K N 0.872 121.243 120.400 -0.049 0.000 2.026 75 K HA -0.085 4.247 4.320 0.020 0.000 0.208 75 K C 2.332 178.947 176.600 0.026 0.000 1.048 75 K CA 1.478 57.760 56.287 -0.007 0.000 0.929 75 K CB -0.168 32.330 32.500 -0.003 0.000 0.713 75 K HN -0.005 nan 8.250 nan 0.000 0.439 76 V N 1.416 121.352 119.914 0.037 0.000 2.287 76 V HA -0.276 3.857 4.120 0.020 0.000 0.248 76 V C 2.199 178.373 176.094 0.133 0.000 1.053 76 V CA 2.196 64.561 62.300 0.109 0.000 1.027 76 V CB -0.734 31.199 31.823 0.184 0.000 0.646 76 V HN 0.414 nan 8.190 nan 0.000 0.447 77 T N -0.704 113.935 114.554 0.141 0.000 2.746 77 T HA -0.220 4.142 4.350 0.020 0.000 0.267 77 T C 2.158 176.906 174.700 0.080 0.000 1.039 77 T CA 1.929 64.106 62.100 0.129 0.000 1.142 77 T CB -0.324 68.610 68.868 0.110 0.000 0.866 77 T HN 0.530 nan 8.240 nan 0.000 0.444 78 S N 0.541 116.273 115.700 0.053 0.000 2.356 78 S HA -0.055 4.427 4.470 0.020 0.000 0.223 78 S C 2.041 176.672 174.600 0.051 0.000 1.032 78 S CA 1.032 59.257 58.200 0.042 0.000 1.005 78 S CB -0.458 62.757 63.200 0.024 0.000 0.867 78 S HN 0.475 nan 8.310 nan 0.000 0.449 79 I N 0.932 121.538 120.570 0.060 0.000 2.233 79 I HA -0.097 4.085 4.170 0.020 0.000 0.243 79 I C 2.324 178.492 176.117 0.085 0.000 1.093 79 I CA 0.918 62.256 61.300 0.064 0.000 1.380 79 I CB -0.482 37.560 38.000 0.069 0.000 1.067 79 I HN 0.199 nan 8.210 nan 0.000 0.413 80 V N 0.693 120.682 119.914 0.124 0.000 2.343 80 V HA -0.276 3.857 4.120 0.020 0.000 0.247 80 V C 2.522 178.689 176.094 0.122 0.000 1.051 80 V CA 2.444 64.848 62.300 0.172 0.000 1.036 80 V CB -1.030 30.909 31.823 0.193 0.000 0.654 80 V HN 0.471 nan 8.190 nan 0.000 0.451 81 T N 0.600 115.210 114.554 0.094 0.000 2.643 81 T HA -0.195 4.167 4.350 0.020 0.000 0.264 81 T C 2.114 176.850 174.700 0.059 0.000 1.045 81 T CA 1.806 63.953 62.100 0.078 0.000 1.155 81 T CB -0.572 68.338 68.868 0.071 0.000 0.863 81 T HN 0.571 nan 8.240 nan 0.000 0.420 82 A N 1.522 124.371 122.820 0.048 0.000 1.917 82 A HA 0.016 4.349 4.320 0.020 0.000 0.219 82 A C 2.630 180.228 177.584 0.023 0.000 1.182 82 A CA 2.128 54.184 52.037 0.032 0.000 0.633 82 A CB -1.160 17.856 19.000 0.025 0.000 0.819 82 A HN 0.540 nan 8.150 nan 0.000 0.448 83 A N -0.368 122.466 122.820 0.023 0.000 1.930 83 A HA -0.020 4.313 4.320 0.020 0.000 0.217 83 A C 2.023 179.605 177.584 -0.003 0.000 1.175 83 A CA 1.519 53.551 52.037 -0.007 0.000 0.627 83 A CB -0.416 18.562 19.000 -0.036 0.000 0.815 83 A HN 0.417 nan 8.150 nan 0.000 0.443 84 I N 0.027 120.618 120.570 0.035 0.000 2.315 84 I HA -0.153 4.030 4.170 0.020 0.000 0.248 84 I C 2.470 178.607 176.117 0.034 0.000 1.117 84 I CA 1.835 63.163 61.300 0.047 0.000 1.404 84 I CB -1.789 36.262 38.000 0.085 0.000 1.071 84 I HN 0.243 nan 8.210 nan 0.000 0.419 85 T N 0.839 115.413 114.554 0.033 0.000 2.708 85 T HA -0.225 4.137 4.350 0.020 0.000 0.266 85 T C 1.968 176.678 174.700 0.016 0.000 1.037 85 T CA 1.639 63.754 62.100 0.026 0.000 1.146 85 T CB -0.112 68.771 68.868 0.026 0.000 0.865 85 T HN 0.288 nan 8.240 nan 0.000 0.435 86 K N 0.755 121.161 120.400 0.010 0.000 1.978 86 K HA -0.175 4.157 4.320 0.020 0.000 0.214 86 K C 2.265 178.867 176.600 0.003 0.000 1.049 86 K CA 1.546 57.835 56.287 0.004 0.000 0.939 86 K CB -0.001 32.495 32.500 -0.006 0.000 0.721 86 K HN 0.148 nan 8.250 nan 0.000 0.441 87 E N -0.072 120.121 120.200 -0.011 0.000 2.107 87 E HA -0.114 4.248 4.350 0.020 0.000 0.191 87 E C 2.092 178.695 176.600 0.005 0.000 0.982 87 E CA 1.072 57.462 56.400 -0.017 0.000 0.809 87 E CB -0.126 29.532 29.700 -0.069 0.000 0.756 87 E HN 0.432 nan 8.360 nan 0.000 0.459 88 C N -0.904 118.403 119.300 0.011 0.000 3.019 88 C HA 0.391 4.864 4.460 0.020 0.000 0.295 88 C C 1.694 176.698 174.990 0.023 0.000 1.256 88 C CA 0.196 59.227 59.018 0.021 0.000 1.706 88 C CB -0.055 27.705 27.740 0.033 0.000 2.153 88 C HN 0.600 nan 8.230 nan 0.000 0.618 89 G N 1.467 110.279 108.800 0.020 0.000 2.162 89 G HA2 -0.261 3.712 3.960 0.020 0.000 0.260 89 G HA3 -0.261 3.712 3.960 0.020 0.000 0.260 89 G C -0.020 174.891 174.900 0.020 0.000 0.976 89 G CA 0.031 45.142 45.100 0.018 0.000 0.655 89 G HN 0.575 nan 8.290 nan 0.000 0.533 90 I N 1.708 122.293 120.570 0.026 0.000 2.471 90 I HA 0.318 4.501 4.170 0.020 0.000 0.286 90 I C 1.456 177.590 176.117 0.028 0.000 1.079 90 I CA -0.613 60.705 61.300 0.029 0.000 1.398 90 I CB 1.100 39.122 38.000 0.036 0.000 1.403 90 I HN 0.196 nan 8.210 nan 0.000 0.530 91 V N 4.009 123.937 119.914 0.023 0.000 2.843 91 V HA 0.232 4.364 4.120 0.020 0.000 0.305 91 V C 1.342 177.457 176.094 0.035 0.000 1.065 91 V CA -0.001 62.312 62.300 0.021 0.000 1.116 91 V CB 0.949 32.775 31.823 0.005 0.000 0.968 91 V HN 0.938 nan 8.190 nan 0.000 0.487 92 A N 2.870 125.712 122.820 0.037 0.000 1.986 92 A HA -0.190 4.142 4.320 0.020 0.000 0.220 92 A C 1.656 179.288 177.584 0.081 0.000 1.171 92 A CA 1.849 53.919 52.037 0.055 0.000 0.640 92 A CB -0.784 18.244 19.000 0.046 0.000 0.811 92 A HN 1.100 nan 8.150 nan 0.000 0.451 93 D N -1.349 119.089 120.400 0.063 0.000 2.336 93 D HA -0.023 4.629 4.640 0.020 0.000 0.229 93 D C 0.882 177.286 176.300 0.174 0.000 1.061 93 D CA 0.189 54.245 54.000 0.092 0.000 0.875 93 D CB -0.201 40.589 40.800 -0.016 0.000 0.904 93 D HN 0.475 nan 8.370 nan 0.000 0.525 94 R N 0.326 120.908 120.500 0.136 0.000 2.700 94 R HA 0.411 4.763 4.340 0.020 0.000 0.399 94 R C -0.306 175.984 176.300 -0.016 0.000 1.115 94 R CA -0.202 55.987 56.100 0.148 0.000 1.058 94 R CB 0.823 31.201 30.300 0.130 0.000 1.389 94 R HN 0.112 nan 8.270 nan 0.000 0.582 95 I N 1.006 121.600 120.570 0.039 0.000 2.447 95 I HA 0.348 4.530 4.170 0.020 0.000 0.287 95 I C -0.822 175.426 176.117 0.218 0.000 1.023 95 I CA -0.793 60.539 61.300 0.054 0.000 1.083 95 I CB 1.480 39.530 38.000 0.084 0.000 1.245 95 I HN -0.157 nan 8.210 nan 0.000 0.434 96 F N 5.520 125.401 119.950 -0.115 0.000 2.458 96 F HA 0.646 5.178 4.527 0.008 0.000 0.330 96 F C 0.027 175.782 175.800 -0.074 0.000 1.082 96 F CA -1.269 56.672 58.000 -0.100 0.000 0.995 96 F CB 2.131 41.038 39.000 -0.155 0.000 1.170 96 F HN -0.059 nan 8.300 nan 0.000 0.478 97 V N 4.954 124.895 119.914 0.045 0.000 2.482 97 V HA 0.393 4.525 4.120 0.020 0.000 0.295 97 V C -0.772 175.172 176.094 -0.250 0.000 1.026 97 V CA -0.681 61.551 62.300 -0.113 0.000 0.856 97 V CB 1.599 33.359 31.823 -0.105 0.000 1.001 97 V HN 0.404 nan 8.190 nan 0.000 0.424 98 L N 4.992 126.029 121.223 -0.310 0.000 2.325 98 L HA 0.636 4.988 4.340 0.020 0.000 0.278 98 L C -0.878 175.606 176.870 -0.643 0.000 1.023 98 L CA -0.301 54.314 54.840 -0.375 0.000 0.811 98 L CB 1.439 43.385 42.059 -0.189 0.000 1.249 98 L HN 0.502 nan 8.230 nan 0.000 0.431 99 Y N 2.893 122.864 120.300 -0.548 0.000 2.341 99 Y HA 0.655 5.225 4.550 0.034 0.000 0.338 99 Y C -0.513 175.077 175.900 -0.516 0.000 0.965 99 Y CA -0.485 57.367 58.100 -0.414 0.000 1.108 99 Y CB 1.218 39.360 38.460 -0.530 0.000 1.180 99 Y HN 0.314 nan 8.280 nan 0.000 0.458 100 F N 0.198 120.290 119.950 0.237 0.000 2.654 100 F HA 0.738 5.314 4.527 0.082 0.000 0.334 100 F C -0.302 175.627 175.800 0.216 0.000 1.078 100 F CA -1.171 56.941 58.000 0.186 0.000 0.986 100 F CB 2.142 41.194 39.000 0.085 0.000 1.362 100 F HN 0.276 nan 8.300 nan 0.000 0.498 101 S N 1.319 117.209 115.700 0.316 0.000 2.677 101 S HA 0.681 5.163 4.470 0.020 0.000 0.283 101 S C -3.071 171.579 174.600 0.083 0.000 1.159 101 S CA -1.214 57.064 58.200 0.131 0.000 1.001 101 S CB 1.628 64.838 63.200 0.017 0.000 1.032 101 S HN 0.364 nan 8.310 nan 0.000 0.487 102 P HA 0.273 nan 4.420 nan 0.000 0.274 102 P C 0.630 177.899 177.300 -0.052 0.000 1.246 102 P CA -0.756 62.351 63.100 0.011 0.000 0.795 102 P CB 0.565 32.278 31.700 0.022 0.000 1.006 103 L N 0.105 121.262 121.223 -0.109 0.000 2.131 103 L HA 0.008 4.360 4.340 0.020 0.000 0.206 103 L C 0.878 177.390 176.870 -0.596 0.000 1.087 103 L CA 1.803 56.432 54.840 -0.353 0.000 0.767 103 L CB -1.665 40.155 42.059 -0.399 0.000 0.917 103 L HN 0.551 nan 8.230 nan 0.000 0.441 104 H N -3.229 115.865 119.070 0.041 0.000 2.980 104 H HA 0.532 5.098 4.556 0.018 0.000 0.367 104 H C -0.954 174.419 175.328 0.074 0.000 1.206 104 H CA -0.760 55.322 56.048 0.057 0.000 1.126 104 H CB 1.705 31.496 29.762 0.047 0.000 1.838 104 H HN -0.153 nan 8.280 nan 0.000 0.552 105 C N 1.839 121.287 119.300 0.246 0.000 2.551 105 C HA 0.705 5.177 4.460 0.020 0.000 0.332 105 C C 0.578 175.754 174.990 0.310 0.000 1.139 105 C CA -0.794 58.356 59.018 0.219 0.000 1.328 105 C CB 0.913 28.753 27.740 0.166 0.000 1.903 105 C HN 1.009 nan 8.230 nan 0.000 0.459 106 G N 1.317 110.277 108.800 0.268 0.000 2.388 106 G HA2 0.676 4.648 3.960 0.020 0.000 0.330 106 G HA3 0.676 4.648 3.960 0.020 0.000 0.330 106 G C -1.624 173.519 174.900 0.405 0.000 1.142 106 G CA -0.208 45.080 45.100 0.312 0.000 0.908 106 G HN 0.830 nan 8.290 nan 0.000 0.473 107 W N 2.751 124.233 121.300 0.303 0.000 3.256 107 W HA 0.482 5.151 4.660 0.016 0.000 0.324 107 W C -0.083 176.580 176.519 0.240 0.000 1.196 107 W CA -0.902 56.557 57.345 0.190 0.000 1.206 107 W CB 1.272 30.754 29.460 0.038 0.000 1.385 107 W HN 0.651 nan 8.180 nan 0.000 0.522 108 N N 3.404 121.666 118.700 -0.730 0.000 2.735 108 N HA -0.168 4.585 4.740 0.020 0.000 0.248 108 N C 0.888 176.223 175.510 -0.293 0.000 1.083 108 N CA 2.893 55.495 53.050 -0.747 0.000 0.703 108 N CB -1.178 36.538 38.487 -1.285 0.000 1.005 108 N HN 1.767 nan 8.380 nan 0.000 0.550 109 G N -2.353 106.362 108.800 -0.143 0.000 2.184 109 G HA2 -0.305 3.668 3.960 0.020 0.000 0.264 109 G HA3 -0.305 3.668 3.960 0.020 0.000 0.264 109 G C 0.173 175.042 174.900 -0.052 0.000 0.975 109 G CA 1.575 46.628 45.100 -0.077 0.000 0.642 109 G HN 1.555 nan 8.290 nan 0.000 0.536 110 T N -2.192 112.349 114.554 -0.023 0.000 2.907 110 T HA 0.631 4.993 4.350 0.020 0.000 0.292 110 T C -0.394 174.258 174.700 -0.080 0.000 1.043 110 T CA -0.383 61.656 62.100 -0.102 0.000 1.003 110 T CB 2.020 70.752 68.868 -0.228 0.000 1.084 110 T HN 0.279 nan 8.240 nan 0.000 0.483 111 N N 0.949 119.543 118.700 -0.176 0.000 2.509 111 N HA 0.592 5.344 4.740 0.020 0.000 0.287 111 N C -1.130 174.200 175.510 -0.301 0.000 1.121 111 N CA -0.601 52.414 53.050 -0.058 0.000 0.977 111 N CB 0.777 39.260 38.487 -0.006 0.000 1.167 111 N HN 0.424 nan 8.380 nan 0.000 0.476 112 F N 0.000 120.015 119.950 0.108 0.000 2.286 112 F HA 0.000 4.538 4.527 0.019 0.000 0.279 112 F CA 0.000 58.054 58.000 0.091 0.000 1.383 112 F CB 0.000 39.056 39.000 0.092 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574