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 2q20_1_A DATA FIRST_RESID 0 DATA SEQUENCE TDIQMTQSPS SLSASVGDRV TITcQASQDI SNYLNWYQQK PGKAPKLLIY DATA SEQUENCE DASNLETGVP SRFSGSGSGT DFTFTISSLQ PEDIATYYcQ QYDNLPYTFG DATA SEQUENCE QGTKLEIK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.708 174.700 0.014 0.000 1.109 0 T CA 0.000 62.107 62.100 0.011 0.000 1.349 0 T CB 0.000 68.873 68.868 0.008 0.000 0.612 1 D N 1.782 122.191 120.400 0.015 0.000 2.372 1 D HA 0.295 4.936 4.640 0.002 0.000 0.243 1 D C 0.491 176.805 176.300 0.024 0.000 1.121 1 D CA -0.179 53.833 54.000 0.019 0.000 0.898 1 D CB 0.658 41.469 40.800 0.019 0.000 1.202 1 D HN 0.374 nan 8.370 nan 0.000 0.428 2 I N 2.205 122.791 120.570 0.027 0.000 2.618 2 I HA -0.078 4.094 4.170 0.002 0.000 0.284 2 I C 0.738 176.871 176.117 0.027 0.000 1.146 2 I CA 0.030 61.346 61.300 0.026 0.000 1.425 2 I CB 0.248 38.262 38.000 0.023 0.000 1.383 2 I HN -0.034 nan 8.210 nan 0.000 0.562 3 Q N 7.028 126.847 119.800 0.031 0.000 2.278 3 Q HA 0.444 4.785 4.340 0.002 0.000 0.257 3 Q C -0.663 175.361 176.000 0.039 0.000 0.928 3 Q CA -0.580 55.245 55.803 0.037 0.000 0.932 3 Q CB 2.108 30.869 28.738 0.040 0.000 1.221 3 Q HN 0.455 nan 8.270 nan 0.000 0.434 4 M N 2.202 121.825 119.600 0.039 0.000 2.088 4 M HA 0.280 4.761 4.480 0.002 0.000 0.346 4 M C -0.297 176.042 176.300 0.065 0.000 1.111 4 M CA -0.375 54.947 55.300 0.037 0.000 1.017 4 M CB 0.895 33.495 32.600 -0.000 0.000 1.568 4 M HN 0.242 nan 8.290 nan 0.000 0.445 5 T N 3.502 118.102 114.554 0.077 0.000 2.832 5 T HA 0.345 4.696 4.350 0.002 0.000 0.313 5 T C 0.009 174.776 174.700 0.112 0.000 1.035 5 T CA -0.394 61.759 62.100 0.088 0.000 0.950 5 T CB 0.710 69.626 68.868 0.080 0.000 0.984 5 T HN 0.553 nan 8.240 nan 0.000 0.486 6 Q N 2.431 122.303 119.800 0.120 0.000 2.271 6 Q HA 0.595 4.937 4.340 0.002 0.000 0.258 6 Q C -1.024 175.060 176.000 0.140 0.000 0.936 6 Q CA -0.459 55.438 55.803 0.155 0.000 0.909 6 Q CB 0.813 29.650 28.738 0.164 0.000 1.253 6 Q HN 0.574 nan 8.270 nan 0.000 0.440 7 S N 4.698 120.491 115.700 0.156 0.000 2.549 7 S HA 0.611 5.082 4.470 0.002 0.000 0.280 7 S C -2.669 172.003 174.600 0.120 0.000 1.109 7 S CA -1.057 57.214 58.200 0.118 0.000 0.905 7 S CB 1.965 65.225 63.200 0.101 0.000 1.081 7 S HN 0.603 nan 8.310 nan 0.000 0.477 8 P HA 0.310 nan 4.420 nan 0.000 0.279 8 P C 0.600 177.942 177.300 0.069 0.000 1.276 8 P CA -0.429 62.713 63.100 0.070 0.000 0.801 8 P CB 0.942 32.674 31.700 0.053 0.000 1.127 9 S N -0.485 115.249 115.700 0.056 0.000 2.387 9 S HA 0.012 4.483 4.470 0.002 0.000 0.226 9 S C 0.819 175.444 174.600 0.041 0.000 1.026 9 S CA 1.134 59.363 58.200 0.048 0.000 0.972 9 S CB -0.511 62.715 63.200 0.044 0.000 0.814 9 S HN 0.742 nan 8.310 nan 0.000 0.477 10 S N 0.289 116.014 115.700 0.042 0.000 2.579 10 S HA 0.725 5.197 4.470 0.002 0.000 0.272 10 S C -1.029 173.596 174.600 0.041 0.000 1.141 10 S CA -0.936 57.288 58.200 0.041 0.000 0.843 10 S CB 1.700 64.921 63.200 0.034 0.000 1.122 10 S HN 0.725 nan 8.310 nan 0.000 0.468 11 L N -1.420 119.829 121.223 0.044 0.000 2.653 11 L HA 0.892 5.233 4.340 0.002 0.000 0.257 11 L C -1.406 175.485 176.870 0.036 0.000 0.969 11 L CA -0.755 54.106 54.840 0.035 0.000 0.869 11 L CB 1.657 43.734 42.059 0.031 0.000 1.439 11 L HN 0.635 nan 8.230 nan 0.000 0.414 12 S N 0.893 116.608 115.700 0.026 0.000 2.503 12 S HA 0.995 5.466 4.470 0.002 0.000 0.301 12 S C -0.334 174.275 174.600 0.014 0.000 1.087 12 S CA -0.058 58.157 58.200 0.024 0.000 1.042 12 S CB 1.794 65.006 63.200 0.020 0.000 1.043 12 S HN 1.067 nan 8.310 nan 0.000 0.489 13 A N 1.732 124.559 122.820 0.012 0.000 2.588 13 A HA 0.868 5.189 4.320 0.002 0.000 0.290 13 A C -0.771 176.813 177.584 0.000 0.000 1.136 13 A CA -0.728 51.309 52.037 0.000 0.000 0.681 13 A CB 1.076 20.070 19.000 -0.011 0.000 1.282 13 A HN 0.608 nan 8.150 nan 0.000 0.421 14 S N -0.581 115.113 115.700 -0.009 0.000 2.651 14 S HA 0.538 5.009 4.470 0.002 0.000 0.291 14 S C -0.012 174.579 174.600 -0.015 0.000 1.141 14 S CA -0.541 57.654 58.200 -0.008 0.000 1.027 14 S CB 1.524 64.718 63.200 -0.011 0.000 1.043 14 S HN 0.761 nan 8.310 nan 0.000 0.530 15 V N 2.194 122.101 119.914 -0.011 0.000 2.617 15 V HA 0.316 4.437 4.120 0.002 0.000 0.304 15 V C 1.489 177.566 176.094 -0.029 0.000 1.040 15 V CA 1.718 64.007 62.300 -0.018 0.000 1.149 15 V CB -0.069 31.748 31.823 -0.010 0.000 0.914 15 V HN 1.295 nan 8.190 nan 0.000 0.487 16 G N 3.561 112.335 108.800 -0.043 0.000 2.199 16 G HA2 -0.189 3.772 3.960 0.002 0.000 0.254 16 G HA3 -0.189 3.772 3.960 0.002 0.000 0.254 16 G C 0.019 174.882 174.900 -0.061 0.000 0.982 16 G CA 0.114 45.182 45.100 -0.053 0.000 0.632 16 G HN 0.658 nan 8.290 nan 0.000 0.529 17 D N 0.042 120.407 120.400 -0.058 0.000 2.329 17 D HA 0.415 5.056 4.640 0.002 0.000 0.246 17 D C 0.825 177.072 176.300 -0.088 0.000 1.111 17 D CA -0.378 53.585 54.000 -0.062 0.000 0.941 17 D CB 0.709 41.481 40.800 -0.047 0.000 1.169 17 D HN 0.332 nan 8.370 nan 0.000 0.441 18 R N 0.792 121.239 120.500 -0.089 0.000 2.340 18 R HA 0.332 4.674 4.340 0.002 0.000 0.300 18 R C -1.120 175.116 176.300 -0.106 0.000 1.069 18 R CA -0.372 55.660 56.100 -0.114 0.000 0.984 18 R CB 0.477 30.715 30.300 -0.103 0.000 1.003 18 R HN 0.123 nan 8.270 nan 0.000 0.459 19 V N 3.779 123.609 119.914 -0.141 0.000 2.495 19 V HA 0.342 4.464 4.120 0.002 0.000 0.298 19 V C -0.442 175.570 176.094 -0.136 0.000 1.031 19 V CA -0.535 61.694 62.300 -0.119 0.000 0.871 19 V CB 2.112 33.860 31.823 -0.125 0.000 0.988 19 V HN 0.842 nan 8.190 nan 0.000 0.432 20 T N 6.344 120.849 114.554 -0.082 0.000 2.840 20 T HA 0.678 5.029 4.350 0.002 0.000 0.287 20 T C -0.509 174.183 174.700 -0.012 0.000 0.991 20 T CA -0.170 61.889 62.100 -0.069 0.000 0.964 20 T CB 0.985 69.823 68.868 -0.050 0.000 0.954 20 T HN 0.373 nan 8.240 nan 0.000 0.438 21 I N 3.149 123.722 120.570 0.005 0.000 2.509 21 I HA 0.545 4.716 4.170 0.002 0.000 0.293 21 I C 0.498 176.709 176.117 0.157 0.000 1.020 21 I CA -0.819 60.528 61.300 0.077 0.000 1.088 21 I CB 2.370 40.405 38.000 0.058 0.000 1.267 21 I HN 0.656 nan 8.210 nan 0.000 0.430 22 T N 1.295 115.997 114.554 0.247 0.000 2.942 22 T HA 0.644 4.995 4.350 0.002 0.000 0.289 22 T C -0.903 174.052 174.700 0.425 0.000 1.044 22 T CA -0.813 61.484 62.100 0.329 0.000 1.023 22 T CB 1.950 70.939 68.868 0.202 0.000 1.123 22 T HN 0.698 nan 8.240 nan 0.000 0.512 23 c N 2.211 121.072 118.600 0.434 0.000 2.607 23 c HA 0.625 5.197 4.570 0.002 0.000 0.350 23 c C -0.908 173.368 174.090 0.309 0.000 1.101 23 c CA -0.341 56.174 56.329 0.310 0.000 1.282 23 c CB 0.653 43.260 42.510 0.162 0.000 1.825 23 c HN 1.143 nan 8.230 nan 0.000 0.460 24 Q N 4.121 124.045 119.800 0.207 0.000 2.316 24 Q HA 0.740 5.081 4.340 0.002 0.000 0.264 24 Q C -0.395 175.695 176.000 0.151 0.000 0.987 24 Q CA -0.265 55.650 55.803 0.187 0.000 0.852 24 Q CB 1.821 30.632 28.738 0.122 0.000 1.287 24 Q HN 0.963 nan 8.270 nan 0.000 0.448 25 A N 2.108 125.035 122.820 0.178 0.000 2.304 25 A HA 0.356 4.677 4.320 0.002 0.000 0.301 25 A C 0.740 178.376 177.584 0.087 0.000 1.132 25 A CA -0.112 51.994 52.037 0.115 0.000 0.819 25 A CB 0.941 20.023 19.000 0.138 0.000 1.094 25 A HN 0.963 nan 8.150 nan 0.000 0.492 26 S N 0.482 116.218 115.700 0.060 0.000 2.522 26 S HA 0.051 4.523 4.470 0.002 0.000 0.227 26 S C 0.547 175.174 174.600 0.045 0.000 0.986 26 S CA 0.796 59.026 58.200 0.049 0.000 0.929 26 S CB -0.453 62.772 63.200 0.040 0.000 0.769 26 S HN 0.918 nan 8.310 nan 0.000 0.529 27 Q N -0.299 119.531 119.800 0.050 0.000 2.511 27 Q HA 0.423 4.764 4.340 0.002 0.000 0.289 27 Q C -1.962 174.074 176.000 0.060 0.000 1.021 27 Q CA -1.041 54.789 55.803 0.046 0.000 0.785 27 Q CB 0.572 29.332 28.738 0.037 0.000 1.472 27 Q HN -0.009 nan 8.270 nan 0.000 0.411 28 D N 1.840 122.272 120.400 0.053 0.000 2.412 28 D HA 0.056 4.697 4.640 0.002 0.000 0.257 28 D C 0.415 176.759 176.300 0.072 0.000 1.217 28 D CA 0.101 54.137 54.000 0.061 0.000 0.897 28 D CB 0.489 41.310 40.800 0.036 0.000 1.132 28 D HN 0.606 nan 8.370 nan 0.000 0.493 29 I N 1.020 121.653 120.570 0.104 0.000 3.927 29 I HA 0.225 4.396 4.170 0.002 0.000 0.332 29 I C 0.940 177.093 176.117 0.060 0.000 1.485 29 I CA -0.649 60.699 61.300 0.080 0.000 1.131 29 I CB 0.012 38.020 38.000 0.014 0.000 1.092 29 I HN 0.350 nan 8.210 nan 0.000 0.410 30 S N 3.748 119.471 115.700 0.038 0.000 3.938 30 S HA -0.315 4.156 4.470 0.002 0.000 0.624 30 S C 0.799 175.354 174.600 -0.075 0.000 2.186 30 S CA 1.990 60.138 58.200 -0.086 0.000 4.144 30 S CB -1.245 61.805 63.200 -0.249 0.000 0.230 30 S HN 0.955 nan 8.310 nan 0.000 0.755 31 N N 0.957 119.450 118.700 -0.345 0.000 2.328 31 N HA 0.183 4.924 4.740 0.002 0.000 0.247 31 N C -0.775 174.514 175.510 -0.368 0.000 1.165 31 N CA -0.095 52.851 53.050 -0.173 0.000 0.873 31 N CB -0.475 37.938 38.487 -0.124 0.000 1.125 31 N HN 0.543 nan 8.380 nan 0.000 0.513 32 Y N 1.032 121.116 120.300 -0.359 0.000 2.724 32 Y HA 0.399 4.950 4.550 0.002 0.000 0.354 32 Y C -0.158 175.206 175.900 -0.893 0.000 1.270 32 Y CA -0.818 56.726 58.100 -0.926 0.000 1.902 32 Y CB -0.167 37.608 38.460 -1.141 0.000 1.981 32 Y HN 0.110 nan 8.280 nan 0.000 0.428 33 L N 2.289 123.292 121.223 -0.366 0.000 2.409 33 L HA 0.560 4.901 4.340 0.002 0.000 0.272 33 L C -1.097 175.736 176.870 -0.062 0.000 0.980 33 L CA -0.494 54.114 54.840 -0.386 0.000 0.826 33 L CB 1.207 42.698 42.059 -0.946 0.000 1.268 33 L HN 0.214 nan 8.230 nan 0.000 0.407 34 N N 3.292 121.935 118.700 -0.096 0.000 2.456 34 N HA 0.473 5.214 4.740 0.002 0.000 0.296 34 N C -1.738 173.570 175.510 -0.336 0.000 1.102 34 N CA -0.123 52.840 53.050 -0.145 0.000 0.924 34 N CB 1.442 39.775 38.487 -0.256 0.000 1.186 34 N HN 0.489 nan 8.380 nan 0.000 0.492 35 W N 1.310 122.561 121.300 -0.081 0.000 2.600 35 W HA 0.414 5.074 4.660 0.002 0.000 0.325 35 W C -0.680 175.770 176.519 -0.115 0.000 1.034 35 W CA -0.592 56.723 57.345 -0.049 0.000 1.226 35 W CB 0.783 30.203 29.460 -0.068 0.000 1.379 35 W HN 0.382 nan 8.180 nan 0.000 0.466 36 Y N 1.399 121.867 120.300 0.279 0.000 2.487 36 Y HA 0.405 4.956 4.550 0.002 0.000 0.337 36 Y C 0.179 176.148 175.900 0.116 0.000 1.076 36 Y CA -1.186 57.031 58.100 0.195 0.000 1.115 36 Y CB 1.883 40.477 38.460 0.222 0.000 1.235 36 Y HN 0.281 nan 8.280 nan 0.000 0.468 37 Q N 2.642 122.531 119.800 0.148 0.000 2.331 37 Q HA 0.308 4.649 4.340 0.002 0.000 0.267 37 Q C -1.488 174.455 176.000 -0.096 0.000 1.006 37 Q CA -0.871 54.809 55.803 -0.206 0.000 0.818 37 Q CB 1.653 30.271 28.738 -0.199 0.000 1.276 37 Q HN 0.776 nan 8.270 nan 0.000 0.450 38 Q N 4.140 123.842 119.800 -0.163 0.000 2.401 38 Q HA 0.305 4.646 4.340 0.002 0.000 0.260 38 Q C -1.195 174.749 176.000 -0.093 0.000 1.034 38 Q CA -0.441 55.333 55.803 -0.049 0.000 0.737 38 Q CB 1.069 29.852 28.738 0.075 0.000 1.227 38 Q HN 0.491 nan 8.270 nan 0.000 0.488 39 K N 3.438 123.800 120.400 -0.064 0.000 2.219 39 K HA 0.287 4.608 4.320 0.002 0.000 0.258 39 K C -2.390 174.198 176.600 -0.020 0.000 1.008 39 K CA -1.667 54.596 56.287 -0.040 0.000 0.928 39 K CB 0.349 32.841 32.500 -0.013 0.000 0.983 39 K HN 0.408 nan 8.250 nan 0.000 0.484 40 P HA -0.048 nan 4.420 nan 0.000 0.263 40 P C 0.457 177.755 177.300 -0.003 0.000 1.195 40 P CA 0.842 63.941 63.100 -0.003 0.000 0.762 40 P CB 0.496 32.199 31.700 0.005 0.000 0.799 41 G N 1.575 110.371 108.800 -0.006 0.000 2.184 41 G HA2 -0.222 3.739 3.960 0.002 0.000 0.264 41 G HA3 -0.222 3.739 3.960 0.002 0.000 0.264 41 G C 0.255 175.147 174.900 -0.013 0.000 0.975 41 G CA 0.125 45.219 45.100 -0.009 0.000 0.642 41 G HN 0.493 nan 8.290 nan 0.000 0.536 42 K N 0.167 120.559 120.400 -0.014 0.000 2.280 42 K HA 0.846 5.168 4.320 0.002 0.000 0.234 42 K C 0.534 177.119 176.600 -0.024 0.000 1.028 42 K CA -0.061 56.217 56.287 -0.015 0.000 0.882 42 K CB 1.406 33.901 32.500 -0.008 0.000 1.194 42 K HN 0.612 nan 8.250 nan 0.000 0.458 43 A N 1.665 124.469 122.820 -0.025 0.000 2.304 43 A HA 0.475 4.797 4.320 0.002 0.000 0.271 43 A C -2.273 175.297 177.584 -0.023 0.000 1.091 43 A CA -1.283 50.730 52.037 -0.041 0.000 0.812 43 A CB -0.399 18.579 19.000 -0.036 0.000 1.056 43 A HN 0.308 nan 8.150 nan 0.000 0.489 44 P HA 0.223 nan 4.420 nan 0.000 0.268 44 P C -0.725 176.655 177.300 0.133 0.000 1.205 44 P CA 0.042 63.155 63.100 0.022 0.000 0.771 44 P CB 0.450 32.062 31.700 -0.146 0.000 0.858 45 K N 2.779 123.304 120.400 0.210 0.000 2.324 45 K HA 0.460 4.781 4.320 0.002 0.000 0.253 45 K C -1.160 175.573 176.600 0.222 0.000 0.932 45 K CA -1.032 55.368 56.287 0.189 0.000 0.799 45 K CB 0.953 33.499 32.500 0.076 0.000 1.154 45 K HN 0.228 nan 8.250 nan 0.000 0.425 46 L N 5.777 127.058 121.223 0.096 0.000 2.319 46 L HA 0.202 4.543 4.340 0.002 0.000 0.280 46 L C 0.041 176.881 176.870 -0.051 0.000 1.099 46 L CA 0.390 55.124 54.840 -0.177 0.000 0.828 46 L CB 0.639 42.523 42.059 -0.291 0.000 1.150 46 L HN 0.861 nan 8.230 nan 0.000 0.442 47 L N 4.986 126.199 121.223 -0.017 0.000 2.445 47 L HA 0.329 4.670 4.340 0.002 0.000 0.207 47 L C 0.149 177.097 176.870 0.130 0.000 1.053 47 L CA 0.254 55.116 54.840 0.036 0.000 0.841 47 L CB 0.146 42.209 42.059 0.007 0.000 1.074 47 L HN 0.449 nan 8.230 nan 0.000 0.479 48 I N -0.365 120.324 120.570 0.199 0.000 2.582 48 I HA 0.281 4.452 4.170 0.002 0.000 0.292 48 I C -1.174 175.088 176.117 0.242 0.000 1.066 48 I CA -0.883 60.564 61.300 0.245 0.000 1.053 48 I CB 2.193 40.416 38.000 0.371 0.000 1.241 48 I HN -0.042 nan 8.210 nan 0.000 0.421 49 Y N 1.836 122.194 120.300 0.098 0.000 2.634 49 Y HA 0.553 5.104 4.550 0.002 0.000 0.340 49 Y C -0.079 175.921 175.900 0.167 0.000 1.058 49 Y CA -1.579 56.575 58.100 0.089 0.000 1.081 49 Y CB 0.701 39.156 38.460 -0.009 0.000 1.295 49 Y HN 0.564 nan 8.280 nan 0.000 0.487 50 D N 0.845 121.446 120.400 0.335 0.000 2.751 50 D HA -0.261 4.380 4.640 0.002 0.000 0.233 50 D C 1.184 177.509 176.300 0.042 0.000 1.149 50 D CA 1.815 55.912 54.000 0.162 0.000 0.682 50 D CB -1.265 39.598 40.800 0.104 0.000 1.068 50 D HN 1.510 nan 8.370 nan 0.000 0.429 51 A N -2.023 120.858 122.820 0.102 0.000 3.275 51 A HA -0.388 3.934 4.320 0.002 0.000 0.241 51 A C 1.822 179.545 177.584 0.232 0.000 0.607 51 A CA 2.414 54.580 52.037 0.213 0.000 1.181 51 A CB -1.457 17.725 19.000 0.303 0.000 1.304 51 A HN 0.729 nan 8.150 nan 0.000 0.682 52 S N -0.725 115.015 115.700 0.068 0.000 2.820 52 S HA 0.221 4.692 4.470 0.002 0.000 0.265 52 S C -0.037 174.512 174.600 -0.085 0.000 1.043 52 S CA 0.088 58.304 58.200 0.026 0.000 1.245 52 S CB 0.127 63.338 63.200 0.018 0.000 1.187 52 S HN 0.703 nan 8.310 nan 0.000 0.673 53 N N 1.483 120.021 118.700 -0.270 0.000 2.438 53 N HA 0.510 5.252 4.740 0.002 0.000 0.282 53 N C -1.337 173.977 175.510 -0.326 0.000 1.037 53 N CA -0.460 52.318 53.050 -0.453 0.000 0.942 53 N CB 0.898 38.793 38.487 -0.987 0.000 1.136 53 N HN 0.016 nan 8.380 nan 0.000 0.481 54 L N 2.036 123.211 121.223 -0.081 0.000 2.334 54 L HA 0.254 4.595 4.340 0.002 0.000 0.277 54 L C 0.862 177.846 176.870 0.188 0.000 1.075 54 L CA -0.129 54.753 54.840 0.069 0.000 0.804 54 L CB 0.707 42.809 42.059 0.072 0.000 1.174 54 L HN 0.469 nan 8.230 nan 0.000 0.438 55 E N 0.667 120.995 120.200 0.212 0.000 2.376 55 E HA 0.198 4.549 4.350 0.002 0.000 0.254 55 E C -0.475 176.189 176.600 0.107 0.000 1.213 55 E CA -0.272 56.239 56.400 0.185 0.000 0.945 55 E CB 0.681 30.453 29.700 0.120 0.000 1.057 55 E HN 0.502 nan 8.360 nan 0.000 0.479 56 T N 0.473 115.072 114.554 0.076 0.000 2.902 56 T HA 0.282 4.633 4.350 0.002 0.000 0.301 56 T C 1.037 175.768 174.700 0.051 0.000 1.012 56 T CA 0.855 62.989 62.100 0.057 0.000 1.151 56 T CB 0.245 69.136 68.868 0.038 0.000 0.946 56 T HN 0.655 nan 8.240 nan 0.000 0.542 57 G N 2.264 111.097 108.800 0.054 0.000 2.179 57 G HA2 -0.258 3.703 3.960 0.002 0.000 0.260 57 G HA3 -0.258 3.703 3.960 0.002 0.000 0.260 57 G C 0.264 175.207 174.900 0.071 0.000 0.977 57 G CA -0.016 45.117 45.100 0.056 0.000 0.641 57 G HN 0.781 nan 8.290 nan 0.000 0.533 58 V N 2.413 122.372 119.914 0.075 0.000 2.508 58 V HA 0.350 4.472 4.120 0.002 0.000 0.281 58 V C -1.038 175.156 176.094 0.167 0.000 1.041 58 V CA -1.046 61.308 62.300 0.091 0.000 1.016 58 V CB 1.009 32.864 31.823 0.054 0.000 0.984 58 V HN 0.162 nan 8.190 nan 0.000 0.478 59 P HA 0.034 nan 4.420 nan 0.000 0.266 59 P C 0.941 178.366 177.300 0.208 0.000 1.195 59 P CA 0.138 63.387 63.100 0.249 0.000 0.768 59 P CB 0.531 32.414 31.700 0.305 0.000 0.838 60 S N 3.346 119.094 115.700 0.080 0.000 2.469 60 S HA -0.207 4.264 4.470 0.002 0.000 0.238 60 S C 1.504 176.077 174.600 -0.044 0.000 0.998 60 S CA 0.687 58.903 58.200 0.027 0.000 0.957 60 S CB -0.683 62.517 63.200 -0.000 0.000 0.764 60 S HN 0.566 nan 8.310 nan 0.000 0.514 61 R N -0.066 120.361 120.500 -0.122 0.000 2.237 61 R HA 0.105 4.446 4.340 0.002 0.000 0.219 61 R C -0.410 175.618 176.300 -0.454 0.000 1.080 61 R CA 0.409 56.326 56.100 -0.304 0.000 0.995 61 R CB -0.610 29.442 30.300 -0.413 0.000 0.875 61 R HN 0.421 nan 8.270 nan 0.000 0.462 62 F N 1.920 121.767 119.950 -0.173 0.000 2.394 62 F HA 0.323 4.850 4.527 0.002 0.000 0.340 62 F C 0.538 176.168 175.800 -0.284 0.000 1.105 62 F CA -0.344 57.472 58.000 -0.307 0.000 1.124 62 F CB 1.654 40.558 39.000 -0.160 0.000 1.145 62 F HN 0.083 nan 8.300 nan 0.000 0.505 63 S N 1.107 116.651 115.700 -0.261 0.000 2.607 63 S HA 0.941 5.412 4.470 0.002 0.000 0.273 63 S C -0.771 173.690 174.600 -0.231 0.000 1.148 63 S CA -0.812 57.282 58.200 -0.175 0.000 0.833 63 S CB 1.791 64.904 63.200 -0.145 0.000 1.130 63 S HN 0.966 nan 8.310 nan 0.000 0.470 64 G N 0.195 108.964 108.800 -0.053 0.000 2.620 64 G HA2 0.737 4.698 3.960 0.002 0.000 0.301 64 G HA3 0.737 4.698 3.960 0.002 0.000 0.301 64 G C -0.834 174.134 174.900 0.112 0.000 1.347 64 G CA -0.393 44.742 45.100 0.059 0.000 0.971 64 G HN 1.570 nan 8.290 nan 0.000 0.488 65 S N -0.673 115.134 115.700 0.179 0.000 2.638 65 S HA 0.971 5.442 4.470 0.002 0.000 0.274 65 S C 0.020 174.743 174.600 0.204 0.000 1.157 65 S CA -0.024 58.260 58.200 0.140 0.000 0.826 65 S CB 1.761 64.988 63.200 0.044 0.000 1.139 65 S HN 2.680 nan 8.310 nan 0.000 0.474 66 G N -0.084 108.746 108.800 0.049 0.000 2.479 66 G HA2 0.450 4.411 3.960 0.002 0.000 0.686 66 G HA3 0.450 4.411 3.960 0.002 0.000 0.686 66 G C -0.598 174.141 174.900 -0.267 0.000 1.295 66 G CA 0.009 44.982 45.100 -0.211 0.000 0.922 66 G HN 2.458 nan 8.290 nan 0.000 0.582 67 S N -0.871 114.470 115.700 -0.598 0.000 2.578 67 S HA 0.910 5.382 4.470 0.002 0.000 0.285 67 S C 0.800 175.188 174.600 -0.354 0.000 1.126 67 S CA 0.805 58.822 58.200 -0.304 0.000 0.878 67 S CB 1.312 64.439 63.200 -0.122 0.000 1.091 67 S HN 3.225 nan 8.310 nan 0.000 0.450 68 G N 2.275 111.022 108.800 -0.090 0.000 3.692 68 G HA2 -0.228 3.734 3.960 0.002 0.000 0.265 68 G HA3 -0.228 3.734 3.960 0.002 0.000 0.265 68 G C 0.794 175.729 174.900 0.058 0.000 1.733 68 G CA 0.955 46.035 45.100 -0.034 0.000 1.144 68 G HN 2.234 nan 8.290 nan 0.000 0.602 69 T N -2.010 112.505 114.554 -0.066 0.000 2.975 69 T HA 0.403 4.755 4.350 0.002 0.000 0.261 69 T C 0.043 174.758 174.700 0.024 0.000 0.984 69 T CA 1.024 63.172 62.100 0.080 0.000 0.911 69 T CB 0.763 69.659 68.868 0.046 0.000 1.127 69 T HN 0.516 nan 8.240 nan 0.000 0.514 70 D N 0.762 120.972 120.400 -0.317 0.000 2.375 70 D HA 0.574 5.215 4.640 0.002 0.000 0.247 70 D C -1.452 174.490 176.300 -0.597 0.000 1.061 70 D CA -0.281 53.588 54.000 -0.218 0.000 0.834 70 D CB 1.903 42.636 40.800 -0.112 0.000 1.247 70 D HN 0.204 nan 8.370 nan 0.000 0.489 71 F N -0.007 120.028 119.950 0.141 0.000 2.599 71 F HA 0.407 4.935 4.527 0.002 0.000 0.311 71 F C 0.239 176.234 175.800 0.324 0.000 1.076 71 F CA -0.585 57.559 58.000 0.239 0.000 0.937 71 F CB 2.498 41.671 39.000 0.288 0.000 1.282 71 F HN -0.045 nan 8.300 nan 0.000 0.460 72 T N 1.896 116.733 114.554 0.473 0.000 2.916 72 T HA 0.456 4.808 4.350 0.002 0.000 0.298 72 T C -1.810 172.943 174.700 0.088 0.000 1.031 72 T CA -0.532 61.724 62.100 0.259 0.000 0.993 72 T CB 1.525 70.453 68.868 0.100 0.000 1.045 72 T HN 0.414 nan 8.240 nan 0.000 0.454 73 F N 2.398 122.061 119.950 -0.478 0.000 2.482 73 F HA 0.657 5.185 4.527 0.002 0.000 0.331 73 F C -0.447 175.075 175.800 -0.464 0.000 1.115 73 F CA -0.219 57.279 58.000 -0.837 0.000 0.955 73 F CB 1.522 39.394 39.000 -1.879 0.000 1.136 73 F HN 0.462 nan 8.300 nan 0.000 0.452 74 T N 7.317 121.398 114.554 -0.789 0.000 2.848 74 T HA 0.543 4.894 4.350 0.002 0.000 0.285 74 T C -0.492 173.765 174.700 -0.737 0.000 0.995 74 T CA -0.485 61.273 62.100 -0.570 0.000 0.970 74 T CB 1.386 70.054 68.868 -0.334 0.000 0.976 74 T HN 0.410 nan 8.240 nan 0.000 0.441 75 I N 2.811 123.039 120.570 -0.569 0.000 2.330 75 I HA 0.202 4.373 4.170 0.002 0.000 0.289 75 I C 1.618 177.501 176.117 -0.390 0.000 1.001 75 I CA -0.573 60.380 61.300 -0.579 0.000 1.193 75 I CB 1.696 39.379 38.000 -0.528 0.000 1.345 75 I HN 0.792 nan 8.210 nan 0.000 0.461 76 S N 3.012 118.496 115.700 -0.360 0.000 2.383 76 S HA -0.070 4.401 4.470 0.002 0.000 0.227 76 S C 0.927 175.409 174.600 -0.196 0.000 1.026 76 S CA 0.432 58.488 58.200 -0.239 0.000 0.981 76 S CB 0.075 63.153 63.200 -0.203 0.000 0.818 76 S HN 0.602 nan 8.310 nan 0.000 0.472 77 S N 0.641 116.210 115.700 -0.219 0.000 2.673 77 S HA 0.480 4.952 4.470 0.002 0.000 0.256 77 S C -0.947 173.550 174.600 -0.171 0.000 1.141 77 S CA -0.863 57.241 58.200 -0.160 0.000 1.109 77 S CB 0.524 63.648 63.200 -0.127 0.000 1.101 77 S HN 0.440 nan 8.310 nan 0.000 0.471 78 L N 4.876 126.016 121.223 -0.139 0.000 2.490 78 L HA 0.433 4.774 4.340 0.002 0.000 0.274 78 L C -0.136 176.693 176.870 -0.068 0.000 1.201 78 L CA 1.127 55.900 54.840 -0.113 0.000 0.869 78 L CB 0.528 42.546 42.059 -0.068 0.000 1.123 78 L HN 0.620 nan 8.230 nan 0.000 0.484 79 Q N 5.646 125.420 119.800 -0.044 0.000 2.351 79 Q HA 0.419 4.760 4.340 0.002 0.000 0.273 79 Q C -1.930 174.092 176.000 0.036 0.000 1.077 79 Q CA -2.004 53.797 55.803 -0.004 0.000 0.843 79 Q CB 1.040 29.779 28.738 0.001 0.000 1.367 79 Q HN 0.380 nan 8.270 nan 0.000 0.449 80 P HA -0.192 nan 4.420 nan 0.000 0.218 80 P C 0.881 178.224 177.300 0.073 0.000 1.148 80 P CA 1.394 64.523 63.100 0.048 0.000 0.822 80 P CB 0.313 32.034 31.700 0.036 0.000 0.784 81 E N -0.640 119.610 120.200 0.084 0.000 2.516 81 E HA -0.139 4.212 4.350 0.002 0.000 0.199 81 E C 0.382 177.079 176.600 0.162 0.000 1.069 81 E CA 0.897 57.360 56.400 0.105 0.000 0.876 81 E CB -0.797 28.965 29.700 0.103 0.000 0.843 81 E HN 0.275 nan 8.360 nan 0.000 0.530 82 D N 1.103 121.620 120.400 0.195 0.000 2.349 82 D HA 0.137 4.778 4.640 0.002 0.000 0.215 82 D C 0.623 177.112 176.300 0.315 0.000 1.016 82 D CA -0.055 54.143 54.000 0.330 0.000 0.870 82 D CB 0.083 41.067 40.800 0.306 0.000 0.917 82 D HN 0.256 nan 8.370 nan 0.000 0.524 83 I N 1.509 122.191 120.570 0.187 0.000 2.828 83 I HA 0.072 4.243 4.170 0.002 0.000 0.292 83 I C 0.627 176.804 176.117 0.099 0.000 1.206 83 I CA 0.410 61.796 61.300 0.144 0.000 1.420 83 I CB 0.039 38.090 38.000 0.086 0.000 1.368 83 I HN -0.047 nan 8.210 nan 0.000 0.556 84 A N 4.425 127.294 122.820 0.083 0.000 2.452 84 A HA 0.598 4.919 4.320 0.002 0.000 0.294 84 A C -0.725 176.788 177.584 -0.119 0.000 1.010 84 A CA -0.706 51.274 52.037 -0.096 0.000 0.613 84 A CB 0.888 19.685 19.000 -0.337 0.000 1.363 84 A HN 0.420 nan 8.150 nan 0.000 0.463 85 T N 1.199 115.616 114.554 -0.227 0.000 2.794 85 T HA 0.626 4.977 4.350 0.002 0.000 0.280 85 T C -1.187 173.231 174.700 -0.470 0.000 0.987 85 T CA 0.301 62.253 62.100 -0.246 0.000 0.993 85 T CB 0.247 68.992 68.868 -0.206 0.000 0.939 85 T HN 0.356 nan 8.240 nan 0.000 0.449 86 Y N 1.636 121.779 120.300 -0.261 0.000 2.387 86 Y HA 0.573 5.124 4.550 0.002 0.000 0.336 86 Y C -0.500 175.205 175.900 -0.325 0.000 1.067 86 Y CA -0.881 57.106 58.100 -0.189 0.000 1.114 86 Y CB 1.250 39.605 38.460 -0.176 0.000 1.208 86 Y HN 0.570 nan 8.280 nan 0.000 0.458 87 Y N 1.084 121.569 120.300 0.309 0.000 2.442 87 Y HA 0.484 5.035 4.550 0.002 0.000 0.344 87 Y C -0.075 175.969 175.900 0.241 0.000 0.976 87 Y CA -1.548 56.719 58.100 0.278 0.000 1.040 87 Y CB 1.340 39.944 38.460 0.240 0.000 1.228 87 Y HN 0.776 nan 8.280 nan 0.000 0.451 88 c N 1.617 120.251 118.600 0.056 0.000 2.382 88 c HA 0.812 5.383 4.570 0.002 0.000 0.363 88 c C -0.436 173.562 174.090 -0.154 0.000 1.213 88 c CA -0.523 55.503 56.329 -0.504 0.000 2.363 88 c CB 1.113 42.917 42.510 -1.177 0.000 2.397 88 c HN 0.922 nan 8.230 nan 0.000 0.573 89 Q N 1.363 120.983 119.800 -0.301 0.000 2.284 89 Q HA 0.430 4.771 4.340 0.002 0.000 0.269 89 Q C -1.361 174.464 176.000 -0.291 0.000 1.026 89 Q CA -0.142 55.451 55.803 -0.349 0.000 0.831 89 Q CB 1.934 30.401 28.738 -0.452 0.000 1.322 89 Q HN 0.941 nan 8.270 nan 0.000 0.419 90 Q N 2.206 121.845 119.800 -0.269 0.000 2.235 90 Q HA 0.314 4.656 4.340 0.002 0.000 0.250 90 Q C -0.973 174.902 176.000 -0.207 0.000 0.909 90 Q CA -0.113 55.544 55.803 -0.244 0.000 0.910 90 Q CB 0.581 29.199 28.738 -0.201 0.000 1.223 90 Q HN 0.682 nan 8.270 nan 0.000 0.432 91 Y N -0.765 119.251 120.300 -0.473 0.000 2.696 91 Y HA 0.454 5.005 4.550 0.002 0.000 0.255 91 Y C -0.067 175.370 175.900 -0.771 0.000 1.103 91 Y CA -0.984 56.462 58.100 -1.090 0.000 1.126 91 Y CB 0.029 37.709 38.460 -1.301 0.000 1.197 91 Y HN 0.722 nan 8.280 nan 0.000 0.574 92 D N 1.476 121.629 120.400 -0.412 0.000 2.137 92 D HA -0.027 4.615 4.640 0.002 0.000 0.202 92 D C -0.185 176.104 176.300 -0.019 0.000 0.970 92 D CA 1.313 55.178 54.000 -0.225 0.000 0.837 92 D CB 0.364 41.165 40.800 0.001 0.000 0.981 92 D HN 0.423 nan 8.370 nan 0.000 0.475 93 N N -0.898 117.884 118.700 0.137 0.000 2.324 93 N HA 0.281 5.022 4.740 0.002 0.000 0.285 93 N C -1.568 174.076 175.510 0.223 0.000 1.076 93 N CA -0.551 52.604 53.050 0.174 0.000 0.864 93 N CB 1.397 39.927 38.487 0.072 0.000 1.632 93 N HN -0.135 nan 8.380 nan 0.000 0.478 94 L N 3.247 124.502 121.223 0.053 0.000 2.456 94 L HA 0.393 4.734 4.340 0.002 0.000 0.272 94 L C -1.568 175.261 176.870 -0.069 0.000 1.189 94 L CA -1.326 53.404 54.840 -0.184 0.000 0.846 94 L CB 0.328 42.195 42.059 -0.319 0.000 1.111 94 L HN 0.482 nan 8.230 nan 0.000 0.475 95 P HA 0.004 nan 4.420 nan 0.000 0.275 95 P C -1.298 176.021 177.300 0.032 0.000 1.228 95 P CA -0.295 62.742 63.100 -0.106 0.000 0.786 95 P CB 0.404 32.074 31.700 -0.050 0.000 0.927 96 Y N 0.970 121.233 120.300 -0.062 0.000 2.616 96 Y HA 0.143 4.694 4.550 0.002 0.000 0.350 96 Y C 1.419 177.178 175.900 -0.236 0.000 1.119 96 Y CA -0.635 57.395 58.100 -0.118 0.000 1.467 96 Y CB -1.210 37.191 38.460 -0.100 0.000 1.287 96 Y HN 0.250 nan 8.280 nan 0.000 0.504 97 T N -0.438 114.094 114.554 -0.036 0.000 2.913 97 T HA 0.597 4.949 4.350 0.002 0.000 0.287 97 T C -0.358 174.213 174.700 -0.214 0.000 1.008 97 T CA -0.581 61.483 62.100 -0.060 0.000 1.067 97 T CB 0.908 69.788 68.868 0.019 0.000 0.996 97 T HN 0.157 nan 8.240 nan 0.000 0.513 98 F N 0.416 120.360 119.950 -0.010 0.000 2.425 98 F HA 0.600 5.129 4.527 0.003 0.000 0.331 98 F C 1.368 177.181 175.800 0.022 0.000 1.085 98 F CA -0.572 57.419 58.000 -0.016 0.000 1.028 98 F CB 1.149 40.098 39.000 -0.086 0.000 1.177 98 F HN 0.956 nan 8.300 nan 0.000 0.487 99 G N 0.710 109.650 108.800 0.232 0.000 2.667 99 G HA2 0.090 4.052 3.960 0.002 0.000 0.250 99 G HA3 0.090 4.052 3.960 0.002 0.000 0.250 99 G C 0.316 175.400 174.900 0.306 0.000 1.212 99 G CA -0.366 44.859 45.100 0.208 0.000 0.874 99 G HN 0.561 nan 8.290 nan 0.000 0.561 100 Q N -0.226 119.708 119.800 0.223 0.000 2.403 100 Q HA 0.212 4.553 4.340 0.002 0.000 0.203 100 Q C 1.188 177.328 176.000 0.233 0.000 0.932 100 Q CA 0.818 56.756 55.803 0.224 0.000 0.945 100 Q CB 0.116 28.935 28.738 0.135 0.000 1.045 100 Q HN 1.145 nan 8.270 nan 0.000 0.511 101 G N 0.107 108.991 108.800 0.139 0.000 2.629 101 G HA2 -0.146 3.815 3.960 0.002 0.000 0.686 101 G HA3 -0.146 3.815 3.960 0.002 0.000 0.686 101 G C -0.760 174.080 174.900 -0.100 0.000 1.232 101 G CA -0.591 44.352 45.100 -0.262 0.000 0.803 101 G HN 0.040 nan 8.290 nan 0.000 0.638 102 T N 1.414 115.893 114.554 -0.125 0.000 2.890 102 T HA 0.498 4.849 4.350 0.002 0.000 0.295 102 T C 0.104 174.820 174.700 0.027 0.000 0.993 102 T CA -0.610 61.498 62.100 0.013 0.000 0.979 102 T CB 1.566 70.492 68.868 0.096 0.000 0.967 102 T HN 0.706 nan 8.240 nan 0.000 0.441 103 K N 4.521 124.936 120.400 0.024 0.000 2.285 103 K HA 0.449 4.770 4.320 0.002 0.000 0.286 103 K C -0.790 175.862 176.600 0.086 0.000 1.072 103 K CA -0.516 55.797 56.287 0.042 0.000 0.913 103 K CB 0.343 32.855 32.500 0.021 0.000 1.067 103 K HN 0.535 nan 8.250 nan 0.000 0.479 104 L N 4.533 125.842 121.223 0.142 0.000 2.282 104 L HA 0.369 4.710 4.340 0.002 0.000 0.288 104 L C -0.103 176.835 176.870 0.112 0.000 1.033 104 L CA -0.426 54.503 54.840 0.149 0.000 0.807 104 L CB 1.474 43.687 42.059 0.257 0.000 1.209 104 L HN 0.692 nan 8.230 nan 0.000 0.423 105 E N 2.937 123.183 120.200 0.076 0.000 2.320 105 E HA 0.511 4.862 4.350 0.002 0.000 0.264 105 E C -1.050 175.578 176.600 0.048 0.000 0.923 105 E CA -1.058 55.377 56.400 0.058 0.000 0.796 105 E CB 2.859 32.584 29.700 0.043 0.000 1.262 105 E HN 0.285 nan 8.360 nan 0.000 0.428 106 I N 2.267 122.861 120.570 0.040 0.000 2.395 106 I HA 0.120 4.291 4.170 0.002 0.000 0.289 106 I C 0.792 176.922 176.117 0.021 0.000 1.023 106 I CA -0.163 61.154 61.300 0.029 0.000 1.350 106 I CB 0.704 38.720 38.000 0.027 0.000 1.409 106 I HN 0.527 nan 8.210 nan 0.000 0.507 107 K N 0.000 120.409 120.400 0.015 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.294 56.287 0.011 0.000 0.838 107 K CB 0.000 32.504 32.500 0.007 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543