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 1lkt_1_F DATA FIRST_RESID 6 DATA SEQUENCE ANVVVSNPRP IFTESRSFKA VANGKIYIGQ IDTDPVNPAN QIPVYIENED DATA SEQUENCE GSHVQITQPL IINAAGKIVY NGQLVKIVTV QGHSMAIYDA NGSQVDYIAN DATA SEQUENCE VLKY 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.585 177.584 0.001 0.000 1.274 6 A CA 0.000 52.038 52.037 0.001 0.000 0.836 6 A CB 0.000 19.001 19.000 0.001 0.000 0.831 7 N N 0.562 119.263 118.700 0.002 0.000 2.257 7 N HA 0.016 nan 4.740 nan 0.000 0.200 7 N C -0.803 174.708 175.510 0.002 0.000 1.163 7 N CA 0.160 53.211 53.050 0.002 0.000 0.891 7 N CB 0.913 39.401 38.487 0.002 0.000 1.067 7 N HN -0.061 8.320 8.380 0.002 0.000 0.497 8 V N 2.677 122.593 119.914 0.003 0.000 2.372 8 V HA 0.013 nan 4.120 nan 0.000 0.261 8 V C -0.747 175.349 176.094 0.003 0.000 1.055 8 V CA -0.479 61.823 62.300 0.003 0.000 0.930 8 V CB -0.672 31.153 31.823 0.004 0.000 1.031 8 V HN -0.599 7.592 8.190 0.002 0.000 0.479 9 V N 8.623 128.539 119.914 0.004 0.000 2.530 9 V HA 0.269 nan 4.120 nan 0.000 0.282 9 V C -0.407 175.689 176.094 0.004 0.000 1.048 9 V CA -0.118 62.184 62.300 0.003 0.000 0.997 9 V CB 0.992 32.817 31.823 0.003 0.000 0.987 9 V HN 0.092 8.284 8.190 0.004 0.000 0.477 10 V N 5.716 125.632 119.914 0.004 0.000 2.555 10 V HA 0.360 nan 4.120 nan 0.000 0.286 10 V C -0.852 175.245 176.094 0.005 0.000 1.044 10 V CA 0.156 62.459 62.300 0.005 0.000 1.026 10 V CB 0.094 31.920 31.823 0.005 0.000 0.981 10 V HN 0.305 8.497 8.190 0.004 0.000 0.480 11 S N 4.609 120.312 115.700 0.005 0.000 2.752 11 S HA 0.180 nan 4.470 nan 0.000 0.284 11 S C -1.928 172.676 174.600 0.005 0.000 1.189 11 S CA -0.864 57.339 58.200 0.005 0.000 0.835 11 S CB 1.405 64.607 63.200 0.004 0.000 1.192 11 S HN 0.156 8.469 8.310 0.006 0.000 0.506 12 N N 0.415 119.117 118.700 0.004 0.000 2.457 12 N HA 0.262 nan 4.740 nan 0.000 0.250 12 N C -1.621 173.890 175.510 0.002 0.000 0.982 12 N CA -2.067 50.986 53.050 0.004 0.000 0.941 12 N CB 0.749 39.238 38.487 0.003 0.000 1.120 12 N HN 0.396 8.777 8.380 0.002 0.000 0.505 13 P HA 0.022 nan 4.420 nan 0.000 0.227 13 P C -1.101 176.207 177.300 0.012 0.000 1.161 13 P CA 0.441 63.547 63.100 0.010 0.000 0.788 13 P CB 0.539 32.248 31.700 0.015 0.000 0.822 14 R N 1.303 121.811 120.500 0.013 0.000 2.316 14 R HA 0.177 nan 4.340 nan 0.000 0.314 14 R C -1.480 174.820 176.300 -0.001 0.000 1.069 14 R CA -1.474 54.639 56.100 0.022 0.000 0.959 14 R CB -0.361 29.957 30.300 0.030 0.000 0.987 14 R HN -0.288 7.989 8.270 0.012 0.000 0.446 15 P HA 0.083 nan 4.420 nan 0.000 0.275 15 P C -1.700 175.520 177.300 -0.134 0.000 1.228 15 P CA -0.509 62.517 63.100 -0.123 0.000 0.786 15 P CB 0.771 32.388 31.700 -0.138 0.000 0.927 16 I N -0.025 120.371 120.570 -0.290 0.000 2.545 16 I HA 0.414 nan 4.170 nan 0.000 0.292 16 I C -1.471 174.418 176.117 -0.379 0.000 1.040 16 I CA -1.359 59.840 61.300 -0.168 0.000 1.068 16 I CB 2.636 40.588 38.000 -0.081 0.000 1.251 16 I HN -0.222 7.773 8.210 -0.359 0.000 0.424 17 F N 6.949 126.884 119.950 -0.025 0.000 2.426 17 F HA 0.377 nan 4.527 nan 0.000 0.348 17 F C -1.193 174.580 175.800 -0.044 0.000 1.124 17 F CA -1.336 56.648 58.000 -0.027 0.000 1.008 17 F CB 1.963 40.951 39.000 -0.021 0.000 1.139 17 F HN 0.892 9.239 8.300 0.284 0.123 0.452 18 T N -0.890 113.707 114.554 0.071 0.000 2.910 18 T HA 0.543 nan 4.350 nan 0.000 0.287 18 T C -0.799 173.922 174.700 0.036 0.000 1.050 18 T CA -2.846 59.257 62.100 0.005 0.000 1.011 18 T CB 2.551 71.377 68.868 -0.069 0.000 1.195 18 T HN 0.104 8.369 8.240 0.040 0.000 0.540 19 E N 1.687 121.895 120.200 0.014 0.000 2.392 19 E HA 0.117 nan 4.350 nan 0.000 0.259 19 E C 0.740 177.369 176.600 0.048 0.000 1.108 19 E CA 0.037 56.456 56.400 0.031 0.000 0.916 19 E CB 0.791 30.506 29.700 0.024 0.000 0.989 19 E HN 0.324 8.571 8.360 -0.023 0.099 0.432 20 S N 1.758 117.483 115.700 0.042 0.000 2.535 20 S HA 0.091 nan 4.470 nan 0.000 0.214 20 S C 0.581 175.210 174.600 0.048 0.000 0.980 20 S CA 1.493 59.720 58.200 0.045 0.000 0.907 20 S CB 0.214 63.434 63.200 0.033 0.000 0.790 20 S HN 0.503 8.832 8.310 0.032 0.000 0.510 21 R N -0.930 119.598 120.500 0.047 0.000 2.419 21 R HA 0.174 nan 4.340 nan 0.000 0.235 21 R C -1.294 175.041 176.300 0.060 0.000 0.899 21 R CA 0.070 56.198 56.100 0.046 0.000 1.048 21 R CB 1.148 31.469 30.300 0.034 0.000 1.182 21 R HN 0.331 8.580 8.270 0.044 0.048 0.544 22 S N -2.100 113.645 115.700 0.075 0.000 2.556 22 S HA 0.232 nan 4.470 nan 0.000 0.271 22 S C -1.499 173.191 174.600 0.151 0.000 1.135 22 S CA -1.674 56.587 58.200 0.102 0.000 0.858 22 S CB 2.901 66.144 63.200 0.072 0.000 1.114 22 S HN -0.911 7.440 8.310 0.068 0.000 0.468 23 F N 3.247 123.204 119.950 0.013 0.000 2.600 23 F HA 0.116 nan 4.527 nan 0.000 0.345 23 F C -1.282 174.527 175.800 0.016 0.000 1.271 23 F CA -0.107 57.901 58.000 0.013 0.000 1.138 23 F CB -0.680 38.325 39.000 0.009 0.000 1.449 23 F HN 0.245 8.720 8.300 0.291 0.000 0.645 24 K N 5.531 125.795 120.400 -0.226 0.000 2.532 24 K HA 0.231 nan 4.320 nan 0.000 0.265 24 K C -2.324 174.158 176.600 -0.198 0.000 0.948 24 K CA -1.939 54.214 56.287 -0.224 0.000 0.842 24 K CB 4.468 36.922 32.500 -0.077 0.000 1.392 24 K HN -0.397 7.756 8.250 -0.130 0.019 0.436 25 A N 0.226 122.946 122.820 -0.167 0.000 2.351 25 A HA 0.388 nan 4.320 nan 0.000 0.257 25 A C 0.675 178.241 177.584 -0.029 0.000 1.087 25 A CA -0.133 51.850 52.037 -0.089 0.000 0.798 25 A CB 0.696 19.654 19.000 -0.069 0.000 1.033 25 A HN 0.331 8.380 8.150 -0.168 0.000 0.488 26 V N 2.101 122.027 119.914 0.020 0.000 1.984 26 V HA -0.062 nan 4.120 nan 0.000 0.272 26 V C -0.694 175.408 176.094 0.013 0.000 1.706 26 V CA -1.126 61.190 62.300 0.026 0.000 1.644 26 V CB -2.400 29.455 31.823 0.053 0.000 1.509 26 V HN 0.257 8.479 8.190 0.053 0.000 0.511 27 A N 2.650 125.470 122.820 -0.000 0.000 2.580 27 A HA -0.210 nan 4.320 nan 0.000 0.244 27 A C -0.609 176.973 177.584 -0.004 0.000 1.045 27 A CA 1.158 53.192 52.037 -0.005 0.000 0.761 27 A CB -0.049 18.945 19.000 -0.011 0.000 0.962 27 A HN -0.147 7.922 8.150 -0.008 0.077 0.512 28 N N -1.180 117.514 118.700 -0.010 0.000 2.714 28 N HA -0.519 nan 4.740 nan 0.000 0.250 28 N C -0.410 175.092 175.510 -0.013 0.000 1.117 28 N CA 1.396 54.438 53.050 -0.014 0.000 0.719 28 N CB -1.248 37.233 38.487 -0.010 0.000 1.081 28 N HN 0.008 8.381 8.380 -0.011 0.000 0.557 29 G N -3.321 105.470 108.800 -0.015 0.000 2.563 29 G HA2 0.295 nan 3.960 nan 0.000 0.283 29 G HA3 0.295 nan 3.960 nan 0.000 0.283 29 G C -1.857 173.013 174.900 -0.050 0.000 1.309 29 G CA -0.385 44.712 45.100 -0.004 0.000 1.022 29 G HN -0.254 7.991 8.290 -0.019 0.034 0.501 30 K N -2.351 118.027 120.400 -0.037 0.000 2.426 30 K HA 0.860 nan 4.320 nan 0.000 0.251 30 K C -1.429 175.067 176.600 -0.174 0.000 0.941 30 K CA -1.135 55.058 56.287 -0.158 0.000 0.808 30 K CB 4.579 36.962 32.500 -0.196 0.000 1.265 30 K HN 0.356 8.531 8.250 0.052 0.106 0.432 31 I N 0.898 121.261 120.570 -0.346 0.000 2.436 31 I HA 0.654 nan 4.170 nan 0.000 0.289 31 I C -1.371 174.525 176.117 -0.367 0.000 1.010 31 I CA -1.101 60.038 61.300 -0.268 0.000 1.098 31 I CB 2.932 40.725 38.000 -0.345 0.000 1.266 31 I HN 0.454 8.425 8.210 -0.398 0.000 0.434 32 Y N 6.037 126.354 120.300 0.028 0.000 2.352 32 Y HA 0.284 nan 4.550 nan 0.000 0.339 32 Y C -1.450 174.462 175.900 0.020 0.000 0.992 32 Y CA -1.290 56.821 58.100 0.018 0.000 1.100 32 Y CB 2.533 41.028 38.460 0.059 0.000 1.192 32 Y HN 0.563 9.001 8.280 0.263 0.000 0.458 33 I N 2.845 123.469 120.570 0.090 0.000 2.378 33 I HA 0.424 nan 4.170 nan 0.000 0.291 33 I C -0.731 175.424 176.117 0.063 0.000 0.992 33 I CA -2.202 59.100 61.300 0.004 0.000 1.154 33 I CB 1.122 39.002 38.000 -0.199 0.000 1.315 33 I HN 0.504 8.894 8.210 0.057 -0.146 0.448 34 G N 3.903 112.776 108.800 0.122 0.000 2.870 34 G HA2 0.490 nan 3.960 nan 0.000 0.299 34 G HA3 0.490 nan 3.960 nan 0.000 0.299 34 G C -1.480 173.503 174.900 0.138 0.000 1.324 34 G CA -0.398 44.772 45.100 0.117 0.000 0.808 34 G HN -0.313 8.078 8.290 0.168 0.000 0.535 35 Q N -0.278 119.588 119.800 0.109 0.000 2.395 35 Q HA -0.146 nan 4.340 nan 0.000 0.271 35 Q C 0.686 176.755 176.000 0.114 0.000 1.026 35 Q CA -0.046 55.817 55.803 0.100 0.000 0.900 35 Q CB 0.546 29.328 28.738 0.073 0.000 1.266 35 Q HN 0.332 8.553 8.270 0.091 0.103 0.430 36 I N 3.527 124.152 120.570 0.092 0.000 2.752 36 I HA -0.479 nan 4.170 nan 0.000 0.289 36 I C -0.065 176.105 176.117 0.089 0.000 1.197 36 I CA 2.250 63.593 61.300 0.072 0.000 1.432 36 I CB -0.156 37.868 38.000 0.041 0.000 1.359 36 I HN 0.294 8.554 8.210 0.082 0.000 0.571 37 D N 2.281 122.749 120.400 0.114 0.000 2.981 37 D HA -0.351 nan 4.640 nan 0.000 0.223 37 D C -1.067 175.336 176.300 0.173 0.000 1.151 37 D CA 1.173 55.264 54.000 0.152 0.000 0.827 37 D CB -1.433 39.425 40.800 0.095 0.000 1.101 37 D HN 0.320 8.641 8.370 0.094 0.104 0.426 38 T N -6.577 108.103 114.554 0.210 0.000 2.887 38 T HA 0.247 nan 4.350 nan 0.000 0.292 38 T C -2.313 172.484 174.700 0.161 0.000 1.087 38 T CA -2.204 59.980 62.100 0.141 0.000 1.009 38 T CB 3.752 72.675 68.868 0.091 0.000 1.203 38 T HN -0.613 7.751 8.240 0.245 0.023 0.518 39 D N -0.037 120.380 120.400 0.029 0.000 2.393 39 D HA 0.462 nan 4.640 nan 0.000 0.232 39 D C -0.074 176.234 176.300 0.013 0.000 1.192 39 D CA -3.108 50.865 54.000 -0.043 0.000 0.882 39 D CB 0.441 41.172 40.800 -0.116 0.000 1.038 39 D HN 0.106 8.481 8.370 0.009 0.000 0.499 40 P HA -0.138 nan 4.420 nan 0.000 0.228 40 P C -0.296 176.978 177.300 -0.045 0.000 1.151 40 P CA 0.975 64.136 63.100 0.102 0.000 0.770 40 P CB 0.062 31.901 31.700 0.232 0.000 0.786 41 V N -3.366 116.397 119.914 -0.251 0.000 2.515 41 V HA -0.270 nan 4.120 nan 0.000 0.250 41 V C 0.527 176.398 176.094 -0.372 0.000 1.058 41 V CA 1.568 63.456 62.300 -0.686 0.000 1.064 41 V CB -0.693 30.727 31.823 -0.671 0.000 0.675 41 V HN -0.720 7.520 8.190 -0.147 -0.139 0.461 42 N N 0.634 119.218 118.700 -0.193 0.000 2.420 42 N HA 0.197 nan 4.740 nan 0.000 0.262 42 N C -0.759 174.710 175.510 -0.069 0.000 1.144 42 N CA -2.699 50.281 53.050 -0.117 0.000 0.952 42 N CB 1.044 39.485 38.487 -0.077 0.000 1.081 42 N HN -0.646 7.616 8.380 -0.157 0.023 0.480 43 P HA -0.250 nan 4.420 nan 0.000 0.217 43 P C 0.459 177.752 177.300 -0.012 0.000 1.148 43 P CA 2.576 65.663 63.100 -0.021 0.000 0.834 43 P CB 0.111 31.798 31.700 -0.022 0.000 0.783 44 A N -3.009 119.801 122.820 -0.016 0.000 2.067 44 A HA -0.178 nan 4.320 nan 0.000 0.219 44 A C 1.361 178.948 177.584 0.004 0.000 1.158 44 A CA 2.318 54.351 52.037 -0.007 0.000 0.661 44 A CB -0.573 18.421 19.000 -0.010 0.000 0.801 44 A HN -0.056 8.361 8.150 -0.026 -0.282 0.452 45 N N -4.657 114.047 118.700 0.007 0.000 2.282 45 N HA 0.194 nan 4.740 nan 0.000 0.185 45 N C -1.022 174.512 175.510 0.040 0.000 1.099 45 N CA 0.020 53.086 53.050 0.027 0.000 0.878 45 N CB 1.027 39.534 38.487 0.033 0.000 0.993 45 N HN 0.139 8.344 8.380 -0.004 0.173 0.481 46 Q N -0.495 119.324 119.800 0.031 0.000 2.392 46 Q HA 0.002 nan 4.340 nan 0.000 0.262 46 Q C -0.541 175.468 176.000 0.014 0.000 1.003 46 Q CA 0.956 56.780 55.803 0.034 0.000 0.888 46 Q CB 0.719 29.477 28.738 0.035 0.000 1.260 46 Q HN -0.667 7.500 8.270 0.018 0.114 0.435 47 I N -2.921 117.650 120.570 0.002 0.000 2.910 47 I HA 0.482 nan 4.170 nan 0.000 0.310 47 I C -2.344 173.729 176.117 -0.072 0.000 1.043 47 I CA -3.802 57.492 61.300 -0.009 0.000 1.053 47 I CB 0.420 38.436 38.000 0.026 0.000 1.242 47 I HN -0.291 7.919 8.210 0.001 0.000 0.452 48 P HA 0.035 nan 4.420 nan 0.000 0.268 48 P C -1.513 175.538 177.300 -0.415 0.000 1.205 48 P CA 0.136 63.059 63.100 -0.294 0.000 0.771 48 P CB 0.193 31.721 31.700 -0.286 0.000 0.858 49 V N -4.327 115.256 119.914 -0.551 0.000 2.555 49 V HA 0.805 nan 4.120 nan 0.000 0.302 49 V C -1.374 174.355 176.094 -0.609 0.000 1.038 49 V CA -2.451 59.596 62.300 -0.423 0.000 0.887 49 V CB 1.878 33.544 31.823 -0.262 0.000 0.991 49 V HN 0.088 7.957 8.190 -0.535 0.000 0.434 50 Y N 1.938 122.188 120.300 -0.084 0.000 2.512 50 Y HA 0.656 nan 4.550 nan 0.000 0.348 50 Y C -0.698 175.189 175.900 -0.021 0.000 0.990 50 Y CA -2.353 55.716 58.100 -0.052 0.000 1.033 50 Y CB 4.116 42.570 38.460 -0.011 0.000 1.259 50 Y HN -0.063 8.263 8.280 0.077 0.000 0.461 51 I N 1.146 121.789 120.570 0.122 0.000 2.428 51 I HA 0.143 nan 4.170 nan 0.000 0.289 51 I C -1.138 175.068 176.117 0.148 0.000 1.019 51 I CA -0.080 61.261 61.300 0.069 0.000 1.351 51 I CB 1.284 39.277 38.000 -0.013 0.000 1.412 51 I HN 0.831 8.984 8.210 0.101 0.118 0.513 52 E N 7.996 128.264 120.200 0.114 0.000 2.102 52 E HA 0.230 nan 4.350 nan 0.000 0.263 52 E C -0.813 175.751 176.600 -0.059 0.000 0.894 52 E CA -1.593 54.809 56.400 0.004 0.000 0.746 52 E CB 1.199 30.948 29.700 0.083 0.000 1.129 52 E HN 0.348 8.765 8.360 0.096 0.000 0.416 53 N N 7.018 125.653 118.700 -0.108 0.000 2.371 53 N HA -0.124 nan 4.740 nan 0.000 0.243 53 N C 1.268 176.736 175.510 -0.070 0.000 1.287 53 N CA 0.832 53.843 53.050 -0.065 0.000 0.911 53 N CB 0.615 39.067 38.487 -0.058 0.000 1.142 53 N HN 0.614 8.898 8.380 -0.161 0.000 0.451 54 E N 1.908 122.087 120.200 -0.036 0.000 2.160 54 E HA -0.348 nan 4.350 nan 0.000 0.195 54 E C 0.331 176.906 176.600 -0.042 0.000 0.991 54 E CA 2.928 59.311 56.400 -0.028 0.000 0.810 54 E CB -0.096 29.596 29.700 -0.013 0.000 0.742 54 E HN 0.395 8.743 8.360 -0.021 0.000 0.466 55 D N -3.449 116.922 120.400 -0.049 0.000 2.190 55 D HA -0.214 nan 4.640 nan 0.000 0.200 55 D C 0.794 177.046 176.300 -0.080 0.000 0.992 55 D CA 0.816 54.785 54.000 -0.053 0.000 0.854 55 D CB 0.310 41.080 40.800 -0.049 0.000 0.936 55 D HN -0.000 8.328 8.370 -0.042 0.016 0.462 56 G N -1.014 107.707 108.800 -0.133 0.000 2.218 56 G HA2 -0.329 nan 3.960 nan 0.000 0.216 56 G HA3 -0.329 nan 3.960 nan 0.000 0.216 56 G C -0.680 174.010 174.900 -0.349 0.000 0.994 56 G CA -0.206 44.776 45.100 -0.197 0.000 0.637 56 G HN 0.005 8.024 8.290 -0.136 0.190 0.505 57 S N -0.214 115.337 115.700 -0.248 0.000 2.585 57 S HA 0.015 nan 4.470 nan 0.000 0.273 57 S C -1.646 172.753 174.600 -0.336 0.000 1.339 57 S CA -0.188 57.882 58.200 -0.216 0.000 1.028 57 S CB 1.180 64.331 63.200 -0.081 0.000 0.906 57 S HN -0.617 7.615 8.310 -0.165 -0.022 0.528 58 H N 1.292 120.352 119.070 -0.016 0.000 2.539 58 H HA 0.349 nan 4.556 nan 0.000 0.332 58 H C -1.388 173.977 175.328 0.063 0.000 1.031 58 H CA -0.419 55.629 56.048 0.001 0.000 1.206 58 H CB 1.688 31.381 29.762 -0.114 0.000 1.446 58 H HN 0.187 8.479 8.280 0.019 0.000 0.496 59 V N 6.671 126.700 119.914 0.192 0.000 2.350 59 V HA 0.331 nan 4.120 nan 0.000 0.285 59 V C -1.994 174.175 176.094 0.124 0.000 1.014 59 V CA -2.502 59.879 62.300 0.135 0.000 0.831 59 V CB 2.178 34.035 31.823 0.057 0.000 1.000 59 V HN 0.612 8.907 8.190 0.175 0.000 0.433 60 Q N 9.479 129.374 119.800 0.160 0.000 2.330 60 Q HA 0.227 nan 4.340 nan 0.000 0.279 60 Q C -1.042 174.843 176.000 -0.191 0.000 1.024 60 Q CA 0.810 56.557 55.803 -0.093 0.000 0.900 60 Q CB 0.634 29.285 28.738 -0.144 0.000 1.221 60 Q HN 0.343 8.740 8.270 0.212 0.000 0.396 61 I N -0.979 119.405 120.570 -0.309 0.000 3.264 61 I HA 0.426 nan 4.170 nan 0.000 0.309 61 I C -1.805 174.161 176.117 -0.252 0.000 1.099 61 I CA -2.704 58.395 61.300 -0.336 0.000 0.989 61 I CB 3.189 40.813 38.000 -0.627 0.000 1.250 61 I HN 0.260 8.246 8.210 -0.373 0.000 0.478 62 T N -0.412 114.038 114.554 -0.173 0.000 2.912 62 T HA 0.094 nan 4.350 nan 0.000 0.280 62 T C -0.715 173.916 174.700 -0.115 0.000 0.989 62 T CA -1.028 61.005 62.100 -0.111 0.000 0.995 62 T CB 0.760 69.603 68.868 -0.042 0.000 1.077 62 T HN 0.132 8.279 8.240 -0.156 0.000 0.531 63 Q N 1.348 121.093 119.800 -0.091 0.000 2.248 63 Q HA 0.467 nan 4.340 nan 0.000 0.263 63 Q C -1.365 174.576 176.000 -0.097 0.000 1.007 63 Q CA -2.218 53.518 55.803 -0.113 0.000 0.877 63 Q CB 0.680 29.377 28.738 -0.069 0.000 1.315 63 Q HN 0.168 8.398 8.270 -0.067 0.000 0.454 64 P HA 0.218 nan 4.420 nan 0.000 0.277 64 P C -1.323 175.797 177.300 -0.300 0.000 1.271 64 P CA -0.906 61.897 63.100 -0.494 0.000 0.795 64 P CB 0.976 32.073 31.700 -1.004 0.000 1.101 65 L N -1.029 120.007 121.223 -0.312 0.000 2.349 65 L HA 0.169 nan 4.340 nan 0.000 0.275 65 L C 0.127 176.880 176.870 -0.194 0.000 1.115 65 L CA -0.336 54.381 54.840 -0.205 0.000 0.820 65 L CB 0.560 42.491 42.059 -0.213 0.000 1.135 65 L HN 0.261 8.149 8.230 -0.396 0.104 0.445 66 I N 1.998 122.506 120.570 -0.103 0.000 2.365 66 I HA 0.313 nan 4.170 nan 0.000 0.291 66 I C -1.081 174.986 176.117 -0.083 0.000 1.004 66 I CA -2.126 59.122 61.300 -0.087 0.000 1.311 66 I CB -0.228 37.750 38.000 -0.036 0.000 1.401 66 I HN 0.390 8.575 8.210 -0.042 0.000 0.491 67 I N 5.903 126.417 120.570 -0.092 0.000 2.359 67 I HA 0.207 nan 4.170 nan 0.000 0.294 67 I C -0.975 175.127 176.117 -0.025 0.000 0.987 67 I CA -1.124 60.136 61.300 -0.067 0.000 1.225 67 I CB 0.662 38.608 38.000 -0.091 0.000 1.366 67 I HN 0.193 8.346 8.210 -0.095 0.000 0.466 68 N N 7.616 126.315 118.700 -0.003 0.000 2.374 68 N HA 0.067 nan 4.740 nan 0.000 0.284 68 N C 0.861 176.371 175.510 -0.000 0.000 1.280 68 N CA -0.182 52.866 53.050 -0.003 0.000 0.963 68 N CB 0.978 39.466 38.487 0.002 0.000 1.141 68 N HN 0.323 8.709 8.380 0.011 0.000 0.565 69 A N -2.805 120.012 122.820 -0.005 0.000 2.067 69 A HA -0.109 nan 4.320 nan 0.000 0.219 69 A C 0.142 177.719 177.584 -0.012 0.000 1.158 69 A CA 2.593 54.624 52.037 -0.009 0.000 0.661 69 A CB -0.816 18.177 19.000 -0.011 0.000 0.801 69 A HN 0.488 8.634 8.150 -0.006 0.000 0.452 70 A N -4.499 118.320 122.820 -0.003 0.000 2.208 70 A HA -0.075 nan 4.320 nan 0.000 0.209 70 A C 0.553 178.140 177.584 0.006 0.000 1.161 70 A CA -0.047 51.986 52.037 -0.005 0.000 0.782 70 A CB -0.605 18.397 19.000 0.004 0.000 0.816 70 A HN -0.315 7.807 8.150 0.002 0.029 0.477 71 G N -3.486 105.331 108.800 0.029 0.000 2.149 71 G HA2 -0.366 nan 3.960 nan 0.000 0.235 71 G HA3 -0.366 nan 3.960 nan 0.000 0.235 71 G C -1.673 173.328 174.900 0.169 0.000 1.018 71 G CA 0.115 45.265 45.100 0.082 0.000 0.728 71 G HN -0.403 7.710 8.290 0.021 0.189 0.508 72 K N -2.000 118.473 120.400 0.122 0.000 2.316 72 K HA 0.446 nan 4.320 nan 0.000 0.251 72 K C -0.767 175.895 176.600 0.104 0.000 0.934 72 K CA -2.282 54.095 56.287 0.151 0.000 0.802 72 K CB 2.457 35.011 32.500 0.089 0.000 1.171 72 K HN -0.589 7.678 8.250 0.072 0.027 0.426 73 I N 2.627 123.268 120.570 0.118 0.000 2.683 73 I HA 0.160 nan 4.170 nan 0.000 0.286 73 I C -1.127 175.022 176.117 0.053 0.000 1.175 73 I CA 1.596 62.919 61.300 0.040 0.000 1.429 73 I CB -0.139 37.880 38.000 0.032 0.000 1.371 73 I HN 0.414 8.746 8.210 0.203 0.000 0.569 74 V N 7.055 126.996 119.914 0.045 0.000 2.925 74 V HA 0.618 nan 4.120 nan 0.000 0.311 74 V C -2.866 173.305 176.094 0.127 0.000 1.104 74 V CA -2.116 60.223 62.300 0.065 0.000 0.954 74 V CB 4.201 36.039 31.823 0.026 0.000 1.022 74 V HN 0.298 8.502 8.190 0.023 0.000 0.427 75 Y N 6.771 127.059 120.300 -0.020 0.000 2.396 75 Y HA 0.289 nan 4.550 nan 0.000 0.332 75 Y C -1.247 174.643 175.900 -0.016 0.000 1.034 75 Y CA -0.984 57.101 58.100 -0.024 0.000 1.057 75 Y CB 2.739 41.187 38.460 -0.021 0.000 1.220 75 Y HN 0.753 9.119 8.280 0.143 0.000 0.440 76 N N 6.711 125.065 118.700 -0.576 0.000 2.741 76 N HA -0.239 nan 4.740 nan 0.000 0.250 76 N C -0.687 174.723 175.510 -0.168 0.000 1.115 76 N CA 1.245 54.061 53.050 -0.390 0.000 0.724 76 N CB -0.872 37.428 38.487 -0.311 0.000 1.090 76 N HN 0.897 8.802 8.380 -0.791 0.000 0.558 77 G N -5.896 102.832 108.800 -0.120 0.000 2.143 77 G HA2 -0.375 nan 3.960 nan 0.000 0.249 77 G HA3 -0.375 nan 3.960 nan 0.000 0.249 77 G C -1.674 173.210 174.900 -0.026 0.000 0.981 77 G CA 0.082 45.146 45.100 -0.061 0.000 0.665 77 G HN 0.128 8.303 8.290 -0.139 0.032 0.528 78 Q N -2.043 117.753 119.800 -0.007 0.000 2.347 78 Q HA 0.307 nan 4.340 nan 0.000 0.271 78 Q C -1.047 174.980 176.000 0.045 0.000 1.064 78 Q CA -2.041 53.773 55.803 0.019 0.000 0.800 78 Q CB 2.685 31.436 28.738 0.022 0.000 1.304 78 Q HN -0.439 7.659 8.270 -0.012 0.165 0.438 79 L N 2.719 123.967 121.223 0.040 0.000 2.514 79 L HA 0.105 nan 4.340 nan 0.000 0.280 79 L C -0.129 176.778 176.870 0.062 0.000 1.223 79 L CA 1.155 56.025 54.840 0.051 0.000 0.864 79 L CB -0.251 41.833 42.059 0.042 0.000 1.118 79 L HN 0.286 8.534 8.230 0.030 0.000 0.494 80 V N -2.381 117.575 119.914 0.071 0.000 3.159 80 V HA 0.360 nan 4.120 nan 0.000 0.308 80 V C -2.017 174.115 176.094 0.063 0.000 1.190 80 V CA -3.128 59.213 62.300 0.069 0.000 1.037 80 V CB 2.693 34.566 31.823 0.084 0.000 1.060 80 V HN -0.267 7.966 8.190 0.072 0.000 0.437 81 K N 2.235 122.670 120.400 0.058 0.000 2.235 81 K HA 0.355 nan 4.320 nan 0.000 0.266 81 K C -1.355 175.288 176.600 0.071 0.000 0.980 81 K CA -1.101 55.226 56.287 0.066 0.000 0.849 81 K CB 1.318 33.854 32.500 0.060 0.000 1.098 81 K HN 0.289 8.571 8.250 0.053 0.000 0.445 82 I N 3.805 124.417 120.570 0.070 0.000 2.493 82 I HA 0.661 nan 4.170 nan 0.000 0.298 82 I C -0.428 175.742 176.117 0.088 0.000 0.998 82 I CA -1.600 59.737 61.300 0.060 0.000 1.137 82 I CB 0.830 38.833 38.000 0.004 0.000 1.310 82 I HN 0.087 8.343 8.210 0.077 0.000 0.445 83 V N 1.281 121.265 119.914 0.118 0.000 3.130 83 V HA 0.727 nan 4.120 nan 0.000 0.310 83 V C -2.164 174.015 176.094 0.141 0.000 1.158 83 V CA -1.769 60.603 62.300 0.120 0.000 1.029 83 V CB 4.068 35.960 31.823 0.115 0.000 1.057 83 V HN 0.711 8.987 8.190 0.144 0.000 0.436 84 T N -4.460 110.168 114.554 0.124 0.000 2.838 84 T HA 0.485 nan 4.350 nan 0.000 0.292 84 T C -0.257 174.509 174.700 0.110 0.000 1.113 84 T CA -0.828 61.365 62.100 0.155 0.000 1.008 84 T CB 2.875 71.795 68.868 0.088 0.000 1.259 84 T HN -0.374 7.938 8.240 0.121 0.000 0.520 85 V N -0.989 118.996 119.914 0.117 0.000 2.407 85 V HA -0.150 nan 4.120 nan 0.000 0.245 85 V C -0.172 175.956 176.094 0.057 0.000 1.041 85 V CA 2.513 64.837 62.300 0.041 0.000 1.040 85 V CB -0.092 31.755 31.823 0.039 0.000 0.671 85 V HN 0.603 8.898 8.190 0.175 0.000 0.455 86 Q N -1.727 118.132 119.800 0.099 0.000 3.017 86 Q HA 0.260 nan 4.340 nan 0.000 0.299 86 Q C -0.225 175.853 176.000 0.130 0.000 1.046 86 Q CA -1.791 54.065 55.803 0.088 0.000 0.821 86 Q CB 1.534 30.312 28.738 0.066 0.000 1.481 86 Q HN -0.531 7.814 8.270 0.125 0.000 0.494 87 G N -2.482 106.348 108.800 0.050 0.000 2.664 87 G HA2 -0.096 nan 3.960 nan 0.000 0.242 87 G HA3 -0.096 nan 3.960 nan 0.000 0.242 87 G C -1.302 173.619 174.900 0.034 0.000 1.225 87 G CA -0.210 44.861 45.100 -0.048 0.000 0.849 87 G HN 0.213 8.523 8.290 0.033 0.000 0.581 88 H N -6.110 112.976 119.070 0.025 0.000 2.981 88 H HA 0.347 nan 4.556 nan 0.000 0.327 88 H C -1.626 173.710 175.328 0.012 0.000 1.342 88 H CA -1.525 54.541 56.048 0.029 0.000 1.123 88 H CB 2.209 31.993 29.762 0.037 0.000 1.851 88 H HN -0.250 7.730 8.280 -0.500 0.000 0.531 89 S N -1.951 113.869 115.700 0.200 0.000 2.693 89 S HA 0.742 nan 4.470 nan 0.000 0.276 89 S C -0.877 173.832 174.600 0.182 0.000 1.192 89 S CA -1.558 56.694 58.200 0.087 0.000 0.994 89 S CB 1.831 65.126 63.200 0.158 0.000 1.012 89 S HN 0.484 8.810 8.310 0.226 0.120 0.550 90 M N 0.088 119.716 119.600 0.047 0.000 2.238 90 M HA 0.368 nan 4.480 nan 0.000 0.278 90 M C -2.925 173.486 176.300 0.185 0.000 1.040 90 M CA 0.128 55.515 55.300 0.144 0.000 0.969 90 M CB 3.887 36.568 32.600 0.136 0.000 1.694 90 M HN 0.578 8.628 8.290 -0.229 0.102 0.472 91 A N 6.255 129.275 122.820 0.334 0.000 2.343 91 A HA 0.989 nan 4.320 nan 0.000 0.316 91 A C -2.525 175.231 177.584 0.287 0.000 1.104 91 A CA -1.821 50.447 52.037 0.385 0.000 0.768 91 A CB 2.829 22.137 19.000 0.514 0.000 1.213 91 A HN 0.627 8.974 8.150 0.328 0.000 0.456 92 I N 2.133 122.756 120.570 0.087 0.000 2.441 92 I HA 0.766 nan 4.170 nan 0.000 0.295 92 I C -1.504 174.552 176.117 -0.101 0.000 0.994 92 I CA -1.148 60.184 61.300 0.054 0.000 1.144 92 I CB 2.275 40.290 38.000 0.024 0.000 1.314 92 I HN 0.782 8.893 8.210 0.010 0.104 0.445 93 Y N 5.275 125.617 120.300 0.070 0.000 2.499 93 Y HA 0.466 nan 4.550 nan 0.000 0.347 93 Y C -1.062 174.857 175.900 0.032 0.000 0.987 93 Y CA -1.381 56.762 58.100 0.073 0.000 1.044 93 Y CB 3.551 42.087 38.460 0.127 0.000 1.245 93 Y HN 0.912 9.356 8.280 0.275 0.000 0.461 94 D N 0.924 121.417 120.400 0.154 0.000 2.433 94 D HA 0.247 nan 4.640 nan 0.000 0.255 94 D C 0.999 177.357 176.300 0.097 0.000 1.226 94 D CA -1.716 52.339 54.000 0.092 0.000 1.015 94 D CB 0.638 41.473 40.800 0.057 0.000 1.091 94 D HN 0.635 9.090 8.370 0.143 0.000 0.527 95 A N -2.067 120.786 122.820 0.055 0.000 1.986 95 A HA -0.334 nan 4.320 nan 0.000 0.220 95 A C 1.047 178.659 177.584 0.047 0.000 1.171 95 A CA 2.733 54.794 52.037 0.039 0.000 0.640 95 A CB -0.445 18.568 19.000 0.022 0.000 0.811 95 A HN 0.558 8.733 8.150 0.041 0.000 0.451 96 N N -2.933 115.801 118.700 0.057 0.000 2.314 96 N HA -0.050 nan 4.740 nan 0.000 0.200 96 N C 0.378 175.936 175.510 0.079 0.000 1.135 96 N CA -0.270 52.813 53.050 0.055 0.000 0.835 96 N CB 0.282 38.796 38.487 0.045 0.000 0.989 96 N HN -0.609 7.938 8.380 0.059 -0.132 0.478 97 G N -1.382 107.492 108.800 0.123 0.000 2.153 97 G HA2 -0.430 nan 3.960 nan 0.000 0.252 97 G HA3 -0.430 nan 3.960 nan 0.000 0.252 97 G C -0.826 174.252 174.900 0.296 0.000 0.994 97 G CA 0.477 45.680 45.100 0.172 0.000 0.698 97 G HN 0.061 8.253 8.290 0.125 0.173 0.521 98 S N 0.388 116.226 115.700 0.230 0.000 2.499 98 S HA 0.107 nan 4.470 nan 0.000 0.279 98 S C -0.758 173.880 174.600 0.064 0.000 1.219 98 S CA -1.293 56.998 58.200 0.152 0.000 1.062 98 S CB 1.826 65.070 63.200 0.073 0.000 0.978 98 S HN -0.480 8.178 8.310 0.176 -0.242 0.489 99 Q N 6.584 126.317 119.800 -0.111 0.000 2.271 99 Q HA 0.014 nan 4.340 nan 0.000 0.273 99 Q C -0.516 175.342 176.000 -0.236 0.000 1.051 99 Q CA 1.117 56.629 55.803 -0.485 0.000 0.901 99 Q CB 0.394 28.852 28.738 -0.466 0.000 1.174 99 Q HN 0.469 8.731 8.270 -0.014 0.000 0.385 100 V N 6.771 126.551 119.914 -0.224 0.000 2.599 100 V HA 0.054 nan 4.120 nan 0.000 0.245 100 V C -0.816 175.248 176.094 -0.049 0.000 1.046 100 V CA 1.420 63.672 62.300 -0.080 0.000 1.065 100 V CB 0.623 32.431 31.823 -0.025 0.000 0.703 100 V HN 0.900 8.771 8.190 -0.347 0.111 0.464 101 D N -3.399 116.961 120.400 -0.067 0.000 2.798 101 D HA 0.147 nan 4.640 nan 0.000 0.265 101 D C -3.102 173.239 176.300 0.069 0.000 1.223 101 D CA 0.139 54.142 54.000 0.005 0.000 0.743 101 D CB 3.362 44.172 40.800 0.017 0.000 1.276 101 D HN -0.711 7.572 8.370 -0.146 0.000 0.421 102 Y N -0.518 119.753 120.300 -0.048 0.000 2.441 102 Y HA 0.524 nan 4.550 nan 0.000 0.334 102 Y C -2.000 173.896 175.900 -0.006 0.000 1.061 102 Y CA -1.143 56.946 58.100 -0.018 0.000 1.032 102 Y CB 2.606 41.056 38.460 -0.016 0.000 1.266 102 Y HN -0.039 8.307 8.280 0.110 0.000 0.441 103 I N 7.535 127.709 120.570 -0.660 0.000 2.437 103 I HA 0.256 nan 4.170 nan 0.000 0.279 103 I C -0.596 175.062 176.117 -0.765 0.000 1.028 103 I CA -1.492 59.485 61.300 -0.539 0.000 1.142 103 I CB 0.318 38.114 38.000 -0.339 0.000 1.266 103 I HN 1.004 8.738 8.210 -0.604 0.114 0.461 104 A N 8.354 130.732 122.820 -0.736 0.000 1.917 104 A HA -0.311 nan 4.320 nan 0.000 0.219 104 A C -0.723 176.767 177.584 -0.156 0.000 1.182 104 A CA 3.302 55.095 52.037 -0.407 0.000 0.633 104 A CB 0.164 19.135 19.000 -0.049 0.000 0.819 104 A HN 0.577 8.412 8.150 -0.525 0.000 0.448 105 N N -4.378 114.254 118.700 -0.113 0.000 2.653 105 N HA 0.117 nan 4.740 nan 0.000 0.261 105 N C 0.452 175.924 175.510 -0.063 0.000 1.216 105 N CA -1.141 51.868 53.050 -0.069 0.000 0.784 105 N CB 0.944 39.417 38.487 -0.023 0.000 1.327 105 N HN -0.544 7.771 8.380 -0.108 0.000 0.539 106 V N 6.807 126.636 119.914 -0.143 0.000 2.453 106 V HA -0.419 nan 4.120 nan 0.000 0.252 106 V C 1.092 177.149 176.094 -0.062 0.000 1.068 106 V CA 4.106 66.325 62.300 -0.135 0.000 1.070 106 V CB -0.525 31.113 31.823 -0.308 0.000 0.664 106 V HN 0.401 8.475 8.190 -0.194 0.000 0.461 107 L N -1.875 119.291 121.223 -0.095 0.000 2.056 107 L HA -0.248 nan 4.340 nan 0.000 0.207 107 L C 1.391 178.257 176.870 -0.006 0.000 1.078 107 L CA 2.421 57.232 54.840 -0.049 0.000 0.749 107 L CB -0.512 41.514 42.059 -0.055 0.000 0.901 107 L HN -0.249 7.874 8.230 -0.143 0.021 0.433 108 K N -3.040 117.361 120.400 0.002 0.000 2.103 108 K HA -0.237 nan 4.320 nan 0.000 0.204 108 K C 0.673 177.282 176.600 0.015 0.000 1.052 108 K CA 1.627 57.916 56.287 0.003 0.000 0.945 108 K CB 0.404 32.905 32.500 0.002 0.000 0.722 108 K HN -0.578 7.580 8.250 -0.008 0.087 0.443 109 Y N 0.000 120.266 120.300 -0.057 0.000 2.660 109 Y HA 0.000 nan 4.550 nan 0.000 0.201 109 Y CA 0.000 58.071 58.100 -0.049 0.000 1.940 109 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 109 Y HN 0.000 8.370 8.280 0.150 0.000 0.758