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_A 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 0.000 177.584 177.584 0.000 0.000 1.274 6 A CA 0.000 52.037 52.037 0.000 0.000 0.836 6 A CB 0.000 19.000 19.000 0.000 0.000 0.831 7 N N 0.464 119.165 118.700 0.001 0.000 2.397 7 N HA -0.003 nan 4.740 nan 0.000 0.190 7 N C -0.709 174.802 175.510 0.001 0.000 1.099 7 N CA 0.166 53.216 53.050 0.001 0.000 0.876 7 N CB 0.741 39.228 38.487 0.001 0.000 1.143 7 N HN -0.036 8.344 8.380 0.001 0.000 0.468 8 V N 2.701 122.615 119.914 0.001 0.000 2.381 8 V HA -0.037 nan 4.120 nan 0.000 0.257 8 V C -0.625 175.470 176.094 0.002 0.000 1.057 8 V CA -0.337 61.964 62.300 0.002 0.000 1.013 8 V CB -1.193 30.632 31.823 0.002 0.000 1.069 8 V HN -0.575 7.616 8.190 0.001 0.000 0.484 9 V N 9.569 129.484 119.914 0.002 0.000 2.530 9 V HA 0.315 nan 4.120 nan 0.000 0.282 9 V C -0.582 175.513 176.094 0.002 0.000 1.048 9 V CA -0.288 62.013 62.300 0.002 0.000 0.997 9 V CB 1.309 33.133 31.823 0.001 0.000 0.987 9 V HN 0.111 8.302 8.190 0.002 0.000 0.477 10 V N 5.577 125.492 119.914 0.002 0.000 2.530 10 V HA 0.515 nan 4.120 nan 0.000 0.282 10 V C -0.867 175.229 176.094 0.003 0.000 1.048 10 V CA -0.220 62.081 62.300 0.003 0.000 0.997 10 V CB -0.233 31.592 31.823 0.003 0.000 0.987 10 V HN 0.291 8.482 8.190 0.002 0.000 0.477 11 S N 5.008 120.710 115.700 0.003 0.000 2.843 11 S HA 0.149 nan 4.470 nan 0.000 0.301 11 S C -1.879 172.723 174.600 0.003 0.000 1.206 11 S CA -0.722 57.480 58.200 0.003 0.000 0.875 11 S CB 1.468 64.669 63.200 0.002 0.000 1.248 11 S HN 0.257 8.569 8.310 0.004 0.000 0.555 12 N N 1.029 119.730 118.700 0.002 0.000 2.501 12 N HA 0.232 nan 4.740 nan 0.000 0.245 12 N C -1.573 173.935 175.510 -0.002 0.000 0.974 12 N CA -1.933 51.118 53.050 0.001 0.000 0.941 12 N CB 1.042 39.529 38.487 0.001 0.000 1.122 12 N HN 0.276 8.657 8.380 0.000 0.000 0.507 13 P HA 0.020 nan 4.420 nan 0.000 0.227 13 P C -0.988 176.313 177.300 0.002 0.000 1.161 13 P CA 0.429 63.531 63.100 0.003 0.000 0.788 13 P CB 0.532 32.237 31.700 0.010 0.000 0.822 14 R N 1.579 122.081 120.500 0.004 0.000 2.370 14 R HA 0.139 nan 4.340 nan 0.000 0.309 14 R C -1.620 174.666 176.300 -0.022 0.000 1.059 14 R CA -1.324 54.781 56.100 0.009 0.000 0.981 14 R CB -0.372 29.940 30.300 0.020 0.000 0.972 14 R HN -0.110 8.163 8.270 0.005 0.000 0.437 15 P HA 0.058 nan 4.420 nan 0.000 0.275 15 P C -1.729 175.444 177.300 -0.212 0.000 1.227 15 P CA -0.510 62.478 63.100 -0.187 0.000 0.781 15 P CB 0.714 32.268 31.700 -0.244 0.000 0.906 16 I N 0.091 120.466 120.570 -0.326 0.000 2.509 16 I HA 0.387 nan 4.170 nan 0.000 0.293 16 I C -1.432 174.480 176.117 -0.342 0.000 1.020 16 I CA -1.773 59.422 61.300 -0.176 0.000 1.088 16 I CB 2.680 40.639 38.000 -0.068 0.000 1.267 16 I HN -0.245 7.746 8.210 -0.365 0.000 0.430 17 F N 6.906 126.853 119.950 -0.005 0.000 2.402 17 F HA 0.361 nan 4.527 nan 0.000 0.355 17 F C -1.249 174.543 175.800 -0.015 0.000 1.123 17 F CA -1.376 56.620 58.000 -0.006 0.000 1.021 17 F CB 1.668 40.664 39.000 -0.007 0.000 1.160 17 F HN 0.690 9.050 8.300 0.310 0.125 0.451 18 T N -0.809 113.820 114.554 0.126 0.000 2.927 18 T HA 0.540 nan 4.350 nan 0.000 0.286 18 T C -0.622 174.125 174.700 0.078 0.000 1.040 18 T CA -2.885 59.256 62.100 0.069 0.000 1.010 18 T CB 2.426 71.314 68.868 0.034 0.000 1.177 18 T HN 0.078 8.379 8.240 0.102 0.000 0.546 19 E N 2.087 122.320 120.200 0.054 0.000 2.425 19 E HA 0.019 nan 4.350 nan 0.000 0.258 19 E C 0.571 177.212 176.600 0.068 0.000 1.151 19 E CA 0.362 56.794 56.400 0.053 0.000 0.958 19 E CB 0.690 30.416 29.700 0.043 0.000 0.968 19 E HN 0.395 8.670 8.360 0.029 0.102 0.451 20 S N 1.152 116.883 115.700 0.052 0.000 2.524 20 S HA 0.136 nan 4.470 nan 0.000 0.215 20 S C 0.504 175.134 174.600 0.049 0.000 0.986 20 S CA 1.217 59.447 58.200 0.050 0.000 0.911 20 S CB 0.257 63.478 63.200 0.035 0.000 0.805 20 S HN 0.373 8.707 8.310 0.039 0.000 0.501 21 R N -0.808 119.722 120.500 0.050 0.000 2.509 21 R HA 0.169 nan 4.340 nan 0.000 0.297 21 R C -1.275 175.061 176.300 0.060 0.000 0.951 21 R CA 0.053 56.181 56.100 0.046 0.000 1.103 21 R CB 1.052 31.372 30.300 0.034 0.000 1.283 21 R HN 0.318 8.617 8.270 0.048 0.000 0.534 22 S N -2.325 113.423 115.700 0.080 0.000 2.596 22 S HA 0.221 nan 4.470 nan 0.000 0.270 22 S C -1.448 173.258 174.600 0.177 0.000 1.155 22 S CA -1.530 56.735 58.200 0.109 0.000 0.827 22 S CB 2.661 65.906 63.200 0.076 0.000 1.130 22 S HN -0.867 7.489 8.310 0.077 0.000 0.467 23 F N 2.586 122.544 119.950 0.013 0.000 2.605 23 F HA 0.215 nan 4.527 nan 0.000 0.352 23 F C -1.366 174.443 175.800 0.016 0.000 1.236 23 F CA -0.852 57.156 58.000 0.013 0.000 1.267 23 F CB -0.879 38.127 39.000 0.010 0.000 1.632 23 F HN 0.236 8.701 8.300 0.276 0.000 0.639 24 K N 4.446 124.754 120.400 -0.153 0.000 2.527 24 K HA 0.242 nan 4.320 nan 0.000 0.260 24 K C -2.296 174.213 176.600 -0.152 0.000 0.937 24 K CA -1.950 54.218 56.287 -0.198 0.000 0.826 24 K CB 4.343 36.800 32.500 -0.073 0.000 1.359 24 K HN -0.561 7.639 8.250 -0.031 0.032 0.434 25 A N 0.642 123.374 122.820 -0.147 0.000 2.366 25 A HA 0.432 nan 4.320 nan 0.000 0.249 25 A C 0.582 178.157 177.584 -0.015 0.000 1.084 25 A CA -0.085 51.913 52.037 -0.066 0.000 0.794 25 A CB 0.694 19.659 19.000 -0.057 0.000 1.034 25 A HN 0.340 8.390 8.150 -0.166 0.000 0.491 26 V N 0.926 120.858 119.914 0.030 0.000 2.008 26 V HA -0.029 nan 4.120 nan 0.000 0.262 26 V C -0.788 175.312 176.094 0.010 0.000 1.580 26 V CA -1.308 61.009 62.300 0.028 0.000 1.515 26 V CB -2.253 29.598 31.823 0.047 0.000 1.474 26 V HN 0.202 8.433 8.190 0.067 0.000 0.504 27 A N 3.606 126.425 122.820 -0.001 0.000 2.545 27 A HA -0.161 nan 4.320 nan 0.000 0.253 27 A C -0.362 177.217 177.584 -0.009 0.000 1.074 27 A CA 0.764 52.796 52.037 -0.008 0.000 0.760 27 A CB -0.045 18.947 19.000 -0.014 0.000 1.005 27 A HN -0.373 7.705 8.150 -0.007 0.068 0.506 28 N N 0.143 118.833 118.700 -0.016 0.000 2.747 28 N HA -0.492 nan 4.740 nan 0.000 0.249 28 N C -0.402 175.096 175.510 -0.021 0.000 1.107 28 N CA 0.706 53.743 53.050 -0.022 0.000 0.707 28 N CB -0.477 38.001 38.487 -0.016 0.000 1.054 28 N HN 0.211 8.581 8.380 -0.017 0.000 0.555 29 G N -3.311 105.473 108.800 -0.027 0.000 2.543 29 G HA2 0.343 nan 3.960 nan 0.000 0.290 29 G HA3 0.343 nan 3.960 nan 0.000 0.290 29 G C -2.021 172.838 174.900 -0.068 0.000 1.310 29 G CA -0.437 44.652 45.100 -0.017 0.000 1.025 29 G HN -0.325 7.924 8.290 -0.031 0.022 0.502 30 K N -1.756 118.609 120.400 -0.059 0.000 2.482 30 K HA 0.707 nan 4.320 nan 0.000 0.251 30 K C -1.358 175.100 176.600 -0.236 0.000 0.936 30 K CA -0.962 55.201 56.287 -0.206 0.000 0.791 30 K CB 4.290 36.636 32.500 -0.257 0.000 1.213 30 K HN 0.654 8.807 8.250 0.039 0.120 0.428 31 I N 3.071 123.409 120.570 -0.387 0.000 2.404 31 I HA 0.603 nan 4.170 nan 0.000 0.293 31 I C -1.266 174.619 176.117 -0.387 0.000 0.992 31 I CA -1.047 60.074 61.300 -0.298 0.000 1.149 31 I CB 2.233 40.011 38.000 -0.369 0.000 1.315 31 I HN 0.373 8.335 8.210 -0.413 0.000 0.446 32 Y N 6.178 126.483 120.300 0.009 0.000 2.352 32 Y HA 0.285 nan 4.550 nan 0.000 0.339 32 Y C -1.432 174.467 175.900 -0.002 0.000 0.992 32 Y CA -1.214 56.884 58.100 -0.004 0.000 1.100 32 Y CB 2.518 40.992 38.460 0.024 0.000 1.192 32 Y HN 0.705 9.121 8.280 0.227 0.000 0.458 33 I N 2.454 123.068 120.570 0.074 0.000 2.404 33 I HA 0.519 nan 4.170 nan 0.000 0.293 33 I C -0.661 175.482 176.117 0.044 0.000 0.992 33 I CA -2.119 59.165 61.300 -0.027 0.000 1.149 33 I CB 1.705 39.568 38.000 -0.228 0.000 1.315 33 I HN 0.485 8.725 8.210 0.050 0.000 0.446 34 G N 4.171 113.032 108.800 0.103 0.000 2.846 34 G HA2 0.478 nan 3.960 nan 0.000 0.299 34 G HA3 0.478 nan 3.960 nan 0.000 0.299 34 G C -1.450 173.532 174.900 0.137 0.000 1.242 34 G CA 0.153 45.318 45.100 0.109 0.000 0.800 34 G HN 0.166 8.544 8.290 0.146 0.000 0.538 35 Q N 0.327 120.193 119.800 0.110 0.000 2.332 35 Q HA -0.011 nan 4.340 nan 0.000 0.263 35 Q C 0.474 176.543 176.000 0.116 0.000 0.979 35 Q CA -0.513 55.350 55.803 0.100 0.000 0.885 35 Q CB 0.672 29.453 28.738 0.073 0.000 1.218 35 Q HN 0.263 8.589 8.270 0.092 0.000 0.405 36 I N 4.042 124.670 120.570 0.096 0.000 2.906 36 I HA -0.512 nan 4.170 nan 0.000 0.302 36 I C 0.046 176.222 176.117 0.098 0.000 1.220 36 I CA 2.345 63.693 61.300 0.080 0.000 1.441 36 I CB -0.144 37.883 38.000 0.046 0.000 1.336 36 I HN 0.307 8.568 8.210 0.085 0.000 0.565 37 D N 2.652 123.129 120.400 0.128 0.000 2.708 37 D HA -0.421 nan 4.640 nan 0.000 0.236 37 D C -1.198 175.200 176.300 0.164 0.000 1.146 37 D CA 1.282 55.382 54.000 0.167 0.000 0.662 37 D CB -1.359 39.505 40.800 0.108 0.000 1.059 37 D HN 0.246 8.573 8.370 0.110 0.109 0.428 38 T N -6.844 107.828 114.554 0.197 0.000 2.883 38 T HA 0.214 nan 4.350 nan 0.000 0.301 38 T C -2.396 172.386 174.700 0.138 0.000 1.158 38 T CA -2.180 59.993 62.100 0.122 0.000 1.007 38 T CB 3.847 72.764 68.868 0.081 0.000 1.186 38 T HN -0.573 7.819 8.240 0.252 0.000 0.499 39 D N 0.852 121.266 120.400 0.023 0.000 2.359 39 D HA 0.399 nan 4.640 nan 0.000 0.250 39 D C 0.010 176.315 176.300 0.009 0.000 1.264 39 D CA -2.719 51.261 54.000 -0.033 0.000 0.911 39 D CB 0.523 41.259 40.800 -0.106 0.000 1.056 39 D HN 0.131 8.501 8.370 -0.001 0.000 0.499 40 P HA -0.142 nan 4.420 nan 0.000 0.225 40 P C -0.356 176.905 177.300 -0.066 0.000 1.148 40 P CA 1.077 64.230 63.100 0.088 0.000 0.779 40 P CB 0.081 31.912 31.700 0.219 0.000 0.780 41 V N -3.719 116.032 119.914 -0.273 0.000 2.490 41 V HA -0.283 nan 4.120 nan 0.000 0.250 41 V C 0.594 176.441 176.094 -0.411 0.000 1.061 41 V CA 1.554 63.412 62.300 -0.737 0.000 1.064 41 V CB -0.732 30.648 31.823 -0.738 0.000 0.670 41 V HN -0.732 7.500 8.190 -0.156 -0.136 0.461 42 N N 0.591 119.162 118.700 -0.214 0.000 2.431 42 N HA 0.197 nan 4.740 nan 0.000 0.265 42 N C -0.737 174.723 175.510 -0.083 0.000 1.184 42 N CA -2.693 50.278 53.050 -0.132 0.000 0.943 42 N CB 0.995 39.430 38.487 -0.087 0.000 1.080 42 N HN -0.654 7.604 8.380 -0.173 0.019 0.477 43 P HA -0.248 nan 4.420 nan 0.000 0.217 43 P C 0.277 177.566 177.300 -0.018 0.000 1.148 43 P CA 2.680 65.761 63.100 -0.031 0.000 0.834 43 P CB 0.096 31.778 31.700 -0.030 0.000 0.783 44 A N -3.859 118.948 122.820 -0.022 0.000 2.168 44 A HA -0.115 nan 4.320 nan 0.000 0.215 44 A C 1.146 178.729 177.584 -0.001 0.000 1.152 44 A CA 1.946 53.976 52.037 -0.011 0.000 0.716 44 A CB -0.539 18.453 19.000 -0.013 0.000 0.794 44 A HN -0.454 7.856 8.150 -0.032 -0.178 0.465 45 N N -3.955 114.745 118.700 -0.000 0.000 2.205 45 N HA 0.230 nan 4.740 nan 0.000 0.201 45 N C -1.306 174.224 175.510 0.033 0.000 1.128 45 N CA -0.263 52.798 53.050 0.019 0.000 0.867 45 N CB 0.909 39.408 38.487 0.020 0.000 0.996 45 N HN 0.226 8.413 8.380 -0.012 0.186 0.503 46 Q N -0.589 119.225 119.800 0.022 0.000 2.340 46 Q HA 0.101 nan 4.340 nan 0.000 0.249 46 Q C -0.654 175.353 176.000 0.011 0.000 0.957 46 Q CA 0.553 56.372 55.803 0.027 0.000 0.882 46 Q CB 1.098 29.852 28.738 0.026 0.000 1.235 46 Q HN -0.697 7.415 8.270 0.010 0.164 0.439 47 I N -2.521 118.049 120.570 0.001 0.000 2.910 47 I HA 0.481 nan 4.170 nan 0.000 0.310 47 I C -2.244 173.827 176.117 -0.077 0.000 1.043 47 I CA -3.796 57.498 61.300 -0.011 0.000 1.053 47 I CB 0.939 38.957 38.000 0.030 0.000 1.242 47 I HN -0.336 7.874 8.210 0.000 0.000 0.452 48 P HA 0.050 nan 4.420 nan 0.000 0.267 48 P C -1.679 175.359 177.300 -0.437 0.000 1.205 48 P CA -0.039 62.874 63.100 -0.311 0.000 0.765 48 P CB 0.120 31.641 31.700 -0.300 0.000 0.828 49 V N -3.357 116.239 119.914 -0.529 0.000 2.555 49 V HA 0.809 nan 4.120 nan 0.000 0.302 49 V C -1.378 174.386 176.094 -0.551 0.000 1.038 49 V CA -2.499 59.568 62.300 -0.388 0.000 0.887 49 V CB 1.795 33.480 31.823 -0.230 0.000 0.991 49 V HN 0.065 7.958 8.190 -0.495 0.000 0.434 50 Y N 2.193 122.465 120.300 -0.047 0.000 2.499 50 Y HA 0.647 nan 4.550 nan 0.000 0.347 50 Y C -0.731 175.176 175.900 0.011 0.000 0.987 50 Y CA -2.317 55.774 58.100 -0.015 0.000 1.044 50 Y CB 4.084 42.562 38.460 0.031 0.000 1.245 50 Y HN 0.346 8.688 8.280 0.103 0.000 0.461 51 I N 1.500 122.146 120.570 0.126 0.000 2.395 51 I HA 0.126 nan 4.170 nan 0.000 0.289 51 I C -1.217 174.959 176.117 0.097 0.000 1.023 51 I CA -0.233 61.095 61.300 0.047 0.000 1.350 51 I CB 1.445 39.405 38.000 -0.067 0.000 1.409 51 I HN 0.868 9.016 8.210 0.091 0.116 0.507 52 E N 8.450 128.683 120.200 0.056 0.000 2.055 52 E HA 0.165 nan 4.350 nan 0.000 0.274 52 E C -0.872 175.658 176.600 -0.117 0.000 0.949 52 E CA -1.441 54.888 56.400 -0.118 0.000 0.775 52 E CB 1.006 30.678 29.700 -0.046 0.000 1.097 52 E HN 0.004 8.401 8.360 0.062 0.000 0.404 53 N N 7.189 125.798 118.700 -0.151 0.000 2.444 53 N HA -0.104 nan 4.740 nan 0.000 0.255 53 N C 1.200 176.660 175.510 -0.084 0.000 1.255 53 N CA 0.545 53.544 53.050 -0.085 0.000 0.933 53 N CB 0.694 39.140 38.487 -0.069 0.000 1.143 53 N HN 0.503 8.653 8.380 -0.214 0.102 0.453 54 E N 2.145 122.318 120.200 -0.045 0.000 2.130 54 E HA -0.367 nan 4.350 nan 0.000 0.196 54 E C 0.353 176.926 176.600 -0.045 0.000 0.998 54 E CA 3.055 59.435 56.400 -0.035 0.000 0.806 54 E CB -0.119 29.570 29.700 -0.017 0.000 0.738 54 E HN 0.393 8.736 8.360 -0.029 0.000 0.459 55 D N -3.406 116.965 120.400 -0.049 0.000 2.190 55 D HA -0.221 nan 4.640 nan 0.000 0.200 55 D C 0.762 177.019 176.300 -0.072 0.000 0.992 55 D CA 0.789 54.759 54.000 -0.050 0.000 0.854 55 D CB 0.245 41.018 40.800 -0.045 0.000 0.936 55 D HN -0.009 8.329 8.370 -0.043 0.006 0.462 56 G N -1.099 107.629 108.800 -0.120 0.000 2.195 56 G HA2 -0.333 nan 3.960 nan 0.000 0.224 56 G HA3 -0.333 nan 3.960 nan 0.000 0.224 56 G C -0.647 174.081 174.900 -0.287 0.000 0.990 56 G CA -0.158 44.843 45.100 -0.165 0.000 0.639 56 G HN 0.180 8.201 8.290 -0.127 0.194 0.514 57 S N -0.558 115.003 115.700 -0.231 0.000 2.624 57 S HA 0.117 nan 4.470 nan 0.000 0.263 57 S C -1.701 172.664 174.600 -0.392 0.000 1.287 57 S CA -0.461 57.615 58.200 -0.206 0.000 0.990 57 S CB 1.368 64.522 63.200 -0.078 0.000 0.950 57 S HN -0.531 7.706 8.310 -0.158 -0.022 0.561 58 H N -1.206 117.850 119.070 -0.022 0.000 2.589 58 H HA 0.376 nan 4.556 nan 0.000 0.351 58 H C -1.533 173.831 175.328 0.061 0.000 1.074 58 H CA -0.366 55.684 56.048 0.003 0.000 1.203 58 H CB 2.531 32.232 29.762 -0.101 0.000 1.558 58 H HN 0.101 8.411 8.280 0.050 0.000 0.522 59 V N 5.228 125.255 119.914 0.188 0.000 2.407 59 V HA 0.343 nan 4.120 nan 0.000 0.291 59 V C -2.091 174.069 176.094 0.109 0.000 1.018 59 V CA -2.328 60.045 62.300 0.122 0.000 0.842 59 V CB 2.608 34.447 31.823 0.027 0.000 0.996 59 V HN 0.536 8.822 8.190 0.160 0.000 0.426 60 Q N 9.132 129.015 119.800 0.138 0.000 2.337 60 Q HA 0.302 nan 4.340 nan 0.000 0.270 60 Q C -0.965 174.934 176.000 -0.169 0.000 1.002 60 Q CA 0.592 56.336 55.803 -0.099 0.000 0.888 60 Q CB 0.720 29.365 28.738 -0.155 0.000 1.222 60 Q HN 0.365 8.747 8.270 0.188 0.000 0.400 61 I N -0.799 119.614 120.570 -0.261 0.000 3.170 61 I HA 0.450 nan 4.170 nan 0.000 0.312 61 I C -1.764 174.248 176.117 -0.174 0.000 1.085 61 I CA -2.554 58.591 61.300 -0.259 0.000 0.999 61 I CB 3.196 40.879 38.000 -0.529 0.000 1.233 61 I HN -0.030 7.991 8.210 -0.314 0.000 0.467 62 T N 0.336 114.842 114.554 -0.080 0.000 2.874 62 T HA 0.053 nan 4.350 nan 0.000 0.281 62 T C -0.564 174.103 174.700 -0.054 0.000 0.994 62 T CA -0.607 61.464 62.100 -0.049 0.000 1.015 62 T CB 0.536 69.406 68.868 0.003 0.000 1.028 62 T HN 0.189 8.415 8.240 -0.024 0.000 0.523 63 Q N 1.946 121.714 119.800 -0.052 0.000 2.248 63 Q HA 0.466 nan 4.340 nan 0.000 0.263 63 Q C -1.495 174.468 176.000 -0.060 0.000 1.007 63 Q CA -2.528 53.230 55.803 -0.076 0.000 0.877 63 Q CB 1.105 29.821 28.738 -0.037 0.000 1.315 63 Q HN 0.189 8.438 8.270 -0.036 0.000 0.454 64 P HA 0.334 nan 4.420 nan 0.000 0.276 64 P C -1.647 175.496 177.300 -0.262 0.000 1.261 64 P CA -0.438 62.406 63.100 -0.427 0.000 0.800 64 P CB 1.120 32.277 31.700 -0.904 0.000 1.066 65 L N -1.005 120.049 121.223 -0.282 0.000 2.350 65 L HA 0.206 nan 4.340 nan 0.000 0.275 65 L C 0.015 176.772 176.870 -0.189 0.000 1.099 65 L CA -0.467 54.267 54.840 -0.177 0.000 0.808 65 L CB 0.724 42.672 42.059 -0.185 0.000 1.149 65 L HN 0.071 8.081 8.230 -0.366 0.000 0.442 66 I N 1.223 121.731 120.570 -0.104 0.000 2.359 66 I HA 0.335 nan 4.170 nan 0.000 0.294 66 I C -1.263 174.800 176.117 -0.089 0.000 0.987 66 I CA -2.391 58.850 61.300 -0.099 0.000 1.225 66 I CB 0.371 38.336 38.000 -0.059 0.000 1.366 66 I HN 0.450 8.635 8.210 -0.040 0.000 0.466 67 I N 5.934 126.443 120.570 -0.101 0.000 2.321 67 I HA 0.178 nan 4.170 nan 0.000 0.291 67 I C -1.148 174.952 176.117 -0.027 0.000 0.998 67 I CA -1.131 60.128 61.300 -0.070 0.000 1.227 67 I CB 0.505 38.444 38.000 -0.101 0.000 1.368 67 I HN -0.234 7.911 8.210 -0.108 0.000 0.466 68 N N 8.120 126.819 118.700 -0.001 0.000 2.328 68 N HA 0.028 nan 4.740 nan 0.000 0.277 68 N C 1.080 176.590 175.510 -0.000 0.000 1.286 68 N CA 0.018 53.066 53.050 -0.003 0.000 0.949 68 N CB 0.872 39.360 38.487 0.002 0.000 1.136 68 N HN 0.306 8.695 8.380 0.014 0.000 0.550 69 A N -2.537 120.279 122.820 -0.007 0.000 2.024 69 A HA -0.190 nan 4.320 nan 0.000 0.220 69 A C 0.189 177.765 177.584 -0.014 0.000 1.164 69 A CA 2.711 54.741 52.037 -0.012 0.000 0.643 69 A CB -0.902 18.090 19.000 -0.015 0.000 0.806 69 A HN 0.508 8.653 8.150 -0.009 0.000 0.451 70 A N -4.775 118.044 122.820 -0.003 0.000 2.208 70 A HA -0.066 nan 4.320 nan 0.000 0.209 70 A C 0.554 178.146 177.584 0.013 0.000 1.161 70 A CA -0.002 52.033 52.037 -0.003 0.000 0.782 70 A CB -0.324 18.679 19.000 0.006 0.000 0.816 70 A HN -0.333 7.943 8.150 0.003 -0.124 0.477 71 G N -3.535 105.289 108.800 0.041 0.000 2.132 71 G HA2 -0.351 nan 3.960 nan 0.000 0.234 71 G HA3 -0.351 nan 3.960 nan 0.000 0.234 71 G C -1.595 173.422 174.900 0.196 0.000 0.989 71 G CA 0.048 45.211 45.100 0.105 0.000 0.676 71 G HN -0.224 7.898 8.290 0.029 0.186 0.522 72 K N -1.536 118.945 120.400 0.135 0.000 2.259 72 K HA 0.471 nan 4.320 nan 0.000 0.252 72 K C -0.740 175.933 176.600 0.122 0.000 0.936 72 K CA -2.120 54.264 56.287 0.162 0.000 0.810 72 K CB 2.067 34.623 32.500 0.093 0.000 1.143 72 K HN -0.587 7.677 8.250 0.082 0.035 0.427 73 I N 2.663 123.321 120.570 0.146 0.000 2.710 73 I HA 0.193 nan 4.170 nan 0.000 0.286 73 I C -1.098 175.059 176.117 0.067 0.000 1.181 73 I CA 1.485 62.824 61.300 0.064 0.000 1.430 73 I CB -0.055 37.979 38.000 0.057 0.000 1.367 73 I HN 0.450 8.804 8.210 0.241 0.000 0.577 74 V N 6.800 126.747 119.914 0.055 0.000 2.841 74 V HA 0.630 nan 4.120 nan 0.000 0.310 74 V C -2.863 173.302 176.094 0.119 0.000 1.090 74 V CA -1.973 60.369 62.300 0.069 0.000 0.930 74 V CB 4.008 35.848 31.823 0.027 0.000 1.014 74 V HN 0.082 8.292 8.190 0.034 0.000 0.425 75 Y N 7.731 128.022 120.300 -0.015 0.000 2.354 75 Y HA 0.276 nan 4.550 nan 0.000 0.330 75 Y C -1.234 174.659 175.900 -0.013 0.000 1.011 75 Y CA -0.907 57.182 58.100 -0.019 0.000 1.099 75 Y CB 2.500 40.951 38.460 -0.015 0.000 1.179 75 Y HN 0.846 9.220 8.280 0.158 0.000 0.442 76 N N 7.281 125.729 118.700 -0.420 0.000 2.780 76 N HA -0.219 nan 4.740 nan 0.000 0.248 76 N C -0.618 174.827 175.510 -0.108 0.000 1.102 76 N CA 1.001 53.891 53.050 -0.267 0.000 0.697 76 N CB -0.940 37.443 38.487 -0.174 0.000 1.028 76 N HN 0.839 8.849 8.380 -0.616 0.000 0.554 77 G N -6.127 102.620 108.800 -0.088 0.000 2.168 77 G HA2 -0.382 nan 3.960 nan 0.000 0.263 77 G HA3 -0.382 nan 3.960 nan 0.000 0.263 77 G C -1.568 173.325 174.900 -0.011 0.000 0.977 77 G CA 0.263 45.337 45.100 -0.043 0.000 0.659 77 G HN 0.238 8.438 8.290 -0.117 0.020 0.533 78 Q N -2.348 117.459 119.800 0.011 0.000 2.394 78 Q HA 0.281 nan 4.340 nan 0.000 0.273 78 Q C -1.217 174.815 176.000 0.053 0.000 1.089 78 Q CA -2.106 53.716 55.803 0.031 0.000 0.812 78 Q CB 2.740 31.500 28.738 0.036 0.000 1.353 78 Q HN -0.669 7.435 8.270 0.013 0.173 0.438 79 L N 1.974 123.225 121.223 0.046 0.000 2.455 79 L HA 0.224 nan 4.340 nan 0.000 0.272 79 L C -0.206 176.702 176.870 0.063 0.000 1.174 79 L CA 0.663 55.536 54.840 0.055 0.000 0.869 79 L CB -0.442 41.644 42.059 0.045 0.000 1.130 79 L HN 0.265 8.517 8.230 0.036 0.000 0.474 80 V N -1.696 118.262 119.914 0.073 0.000 3.074 80 V HA 0.422 nan 4.120 nan 0.000 0.314 80 V C -1.829 174.302 176.094 0.060 0.000 1.117 80 V CA -3.472 58.867 62.300 0.065 0.000 1.014 80 V CB 2.188 34.053 31.823 0.070 0.000 1.057 80 V HN -0.218 8.019 8.190 0.079 0.000 0.438 81 K N 2.419 122.849 120.400 0.050 0.000 2.235 81 K HA 0.324 nan 4.320 nan 0.000 0.266 81 K C -1.291 175.349 176.600 0.066 0.000 0.980 81 K CA -1.032 55.291 56.287 0.060 0.000 0.849 81 K CB 1.273 33.803 32.500 0.050 0.000 1.098 81 K HN 0.305 8.578 8.250 0.039 0.000 0.445 82 I N 4.134 124.749 120.570 0.076 0.000 2.441 82 I HA 0.643 nan 4.170 nan 0.000 0.295 82 I C -0.411 175.768 176.117 0.103 0.000 0.994 82 I CA -1.500 59.841 61.300 0.068 0.000 1.144 82 I CB 0.499 38.512 38.000 0.021 0.000 1.314 82 I HN 0.094 8.356 8.210 0.087 0.000 0.445 83 V N 1.851 121.849 119.914 0.141 0.000 3.078 83 V HA 0.712 nan 4.120 nan 0.000 0.311 83 V C -2.126 174.083 176.094 0.192 0.000 1.138 83 V CA -1.778 60.620 62.300 0.163 0.000 1.007 83 V CB 4.145 36.072 31.823 0.175 0.000 1.045 83 V HN 0.842 9.129 8.190 0.163 0.000 0.432 84 T N -3.677 110.989 114.554 0.186 0.000 2.907 84 T HA 0.516 nan 4.350 nan 0.000 0.290 84 T C -0.113 174.683 174.700 0.160 0.000 1.066 84 T CA -0.994 61.233 62.100 0.212 0.000 1.012 84 T CB 2.776 71.767 68.868 0.205 0.000 1.184 84 T HN -0.346 8.006 8.240 0.188 0.000 0.522 85 V N -0.986 119.016 119.914 0.148 0.000 2.488 85 V HA -0.166 nan 4.120 nan 0.000 0.246 85 V C -0.123 176.007 176.094 0.060 0.000 1.046 85 V CA 2.547 64.881 62.300 0.057 0.000 1.053 85 V CB -0.167 31.681 31.823 0.042 0.000 0.679 85 V HN 0.642 8.958 8.190 0.210 0.000 0.458 86 Q N -1.636 118.220 119.800 0.093 0.000 2.814 86 Q HA 0.272 nan 4.340 nan 0.000 0.283 86 Q C -0.304 175.739 176.000 0.071 0.000 1.071 86 Q CA -2.013 53.830 55.803 0.065 0.000 0.849 86 Q CB 1.597 30.366 28.738 0.053 0.000 1.437 86 Q HN -0.551 7.796 8.270 0.127 0.000 0.492 87 G N -2.446 106.352 108.800 -0.003 0.000 2.664 87 G HA2 -0.121 nan 3.960 nan 0.000 0.242 87 G HA3 -0.121 nan 3.960 nan 0.000 0.242 87 G C -1.288 173.585 174.900 -0.045 0.000 1.225 87 G CA -0.127 44.902 45.100 -0.119 0.000 0.849 87 G HN 0.231 8.521 8.290 0.001 0.000 0.581 88 H N -6.596 112.492 119.070 0.030 0.000 2.981 88 H HA 0.331 nan 4.556 nan 0.000 0.327 88 H C -1.679 173.660 175.328 0.018 0.000 1.342 88 H CA -1.669 54.399 56.048 0.034 0.000 1.123 88 H CB 2.321 32.108 29.762 0.041 0.000 1.851 88 H HN -0.225 7.711 8.280 -0.573 0.000 0.531 89 S N -2.028 113.813 115.700 0.235 0.000 2.654 89 S HA 0.755 nan 4.470 nan 0.000 0.283 89 S C -1.031 173.693 174.600 0.207 0.000 1.180 89 S CA -1.501 56.776 58.200 0.128 0.000 1.021 89 S CB 1.808 65.130 63.200 0.203 0.000 1.018 89 S HN 0.222 8.559 8.310 0.243 0.119 0.532 90 M N 0.470 120.114 119.600 0.074 0.000 2.224 90 M HA 0.485 nan 4.480 nan 0.000 0.281 90 M C -2.926 173.488 176.300 0.189 0.000 1.025 90 M CA -0.231 55.154 55.300 0.143 0.000 0.954 90 M CB 3.808 36.489 32.600 0.135 0.000 1.639 90 M HN 0.787 8.856 8.290 -0.189 0.107 0.461 91 A N 6.323 129.347 122.820 0.339 0.000 2.342 91 A HA 1.009 nan 4.320 nan 0.000 0.323 91 A C -2.545 175.239 177.584 0.334 0.000 1.125 91 A CA -1.925 50.366 52.037 0.423 0.000 0.785 91 A CB 3.028 22.397 19.000 0.616 0.000 1.221 91 A HN 0.710 9.056 8.150 0.327 0.000 0.463 92 I N 2.231 122.886 120.570 0.142 0.000 2.406 92 I HA 0.660 nan 4.170 nan 0.000 0.290 92 I C -1.821 174.292 176.117 -0.007 0.000 0.999 92 I CA -0.965 60.387 61.300 0.086 0.000 1.124 92 I CB 2.193 40.205 38.000 0.020 0.000 1.289 92 I HN 0.844 8.978 8.210 0.037 0.099 0.441 93 Y N 6.626 126.958 120.300 0.053 0.000 2.468 93 Y HA 0.505 nan 4.550 nan 0.000 0.342 93 Y C -0.744 175.168 175.900 0.020 0.000 1.021 93 Y CA -1.654 56.485 58.100 0.066 0.000 1.079 93 Y CB 2.904 41.443 38.460 0.132 0.000 1.226 93 Y HN 1.096 9.456 8.280 0.321 0.113 0.460 94 D N 0.992 121.478 120.400 0.143 0.000 2.411 94 D HA 0.204 nan 4.640 nan 0.000 0.251 94 D C 0.833 177.186 176.300 0.088 0.000 1.201 94 D CA -1.824 52.225 54.000 0.082 0.000 0.996 94 D CB 0.597 41.426 40.800 0.048 0.000 1.101 94 D HN 0.636 9.081 8.370 0.126 0.000 0.504 95 A N -2.223 120.626 122.820 0.048 0.000 2.084 95 A HA -0.311 nan 4.320 nan 0.000 0.221 95 A C 0.639 178.249 177.584 0.043 0.000 1.161 95 A CA 2.589 54.647 52.037 0.035 0.000 0.653 95 A CB -0.489 18.521 19.000 0.016 0.000 0.802 95 A HN 0.559 8.730 8.150 0.034 0.000 0.457 96 N N -2.626 116.107 118.700 0.055 0.000 2.276 96 N HA -0.019 nan 4.740 nan 0.000 0.212 96 N C 0.357 175.916 175.510 0.081 0.000 1.127 96 N CA -0.406 52.676 53.050 0.053 0.000 0.834 96 N CB 0.097 38.609 38.487 0.042 0.000 1.014 96 N HN -0.801 7.704 8.380 0.056 -0.092 0.491 97 G N -1.227 107.648 108.800 0.125 0.000 2.168 97 G HA2 -0.455 nan 3.960 nan 0.000 0.257 97 G HA3 -0.455 nan 3.960 nan 0.000 0.257 97 G C -0.661 174.412 174.900 0.288 0.000 0.997 97 G CA 0.692 45.906 45.100 0.190 0.000 0.708 97 G HN 0.002 8.200 8.290 0.123 0.165 0.520 98 S N 0.688 116.508 115.700 0.201 0.000 2.499 98 S HA 0.107 nan 4.470 nan 0.000 0.279 98 S C -0.982 173.623 174.600 0.009 0.000 1.219 98 S CA -0.974 57.294 58.200 0.114 0.000 1.062 98 S CB 1.706 64.939 63.200 0.054 0.000 0.978 98 S HN -0.259 8.395 8.310 0.159 -0.248 0.489 99 Q N 6.184 125.877 119.800 -0.177 0.000 2.293 99 Q HA 0.142 nan 4.340 nan 0.000 0.263 99 Q C -0.504 175.331 176.000 -0.276 0.000 1.002 99 Q CA 0.767 56.226 55.803 -0.574 0.000 0.910 99 Q CB 0.570 28.948 28.738 -0.601 0.000 1.185 99 Q HN 0.470 8.699 8.270 -0.069 0.000 0.401 100 V N 6.777 126.542 119.914 -0.248 0.000 2.575 100 V HA 0.091 nan 4.120 nan 0.000 0.242 100 V C -0.636 175.422 176.094 -0.059 0.000 1.045 100 V CA 1.459 63.703 62.300 -0.093 0.000 1.065 100 V CB 0.607 32.410 31.823 -0.034 0.000 0.717 100 V HN 0.964 8.839 8.190 -0.357 0.101 0.467 101 D N -2.864 117.493 120.400 -0.071 0.000 2.663 101 D HA 0.195 nan 4.640 nan 0.000 0.233 101 D C -3.145 173.199 176.300 0.073 0.000 1.240 101 D CA 0.053 54.056 54.000 0.005 0.000 0.774 101 D CB 3.778 44.589 40.800 0.019 0.000 1.443 101 D HN -0.609 7.674 8.370 -0.144 0.000 0.441 102 Y N 0.527 120.803 120.300 -0.040 0.000 2.396 102 Y HA 0.530 nan 4.550 nan 0.000 0.332 102 Y C -1.984 173.918 175.900 0.002 0.000 1.034 102 Y CA -1.353 56.744 58.100 -0.006 0.000 1.057 102 Y CB 2.423 40.882 38.460 -0.001 0.000 1.220 102 Y HN -0.007 8.342 8.280 0.114 0.000 0.440 103 I N 7.827 127.979 120.570 -0.697 0.000 2.420 103 I HA 0.261 nan 4.170 nan 0.000 0.282 103 I C -0.653 174.969 176.117 -0.826 0.000 1.019 103 I CA -1.400 59.558 61.300 -0.570 0.000 1.130 103 I CB 0.653 38.451 38.000 -0.336 0.000 1.262 103 I HN 1.019 8.763 8.210 -0.586 0.115 0.454 104 A N 8.712 131.077 122.820 -0.758 0.000 1.908 104 A HA -0.292 nan 4.320 nan 0.000 0.218 104 A C -0.644 176.856 177.584 -0.139 0.000 1.181 104 A CA 3.466 55.264 52.037 -0.400 0.000 0.627 104 A CB 0.202 19.194 19.000 -0.014 0.000 0.818 104 A HN 0.577 8.420 8.150 -0.512 0.000 0.445 105 N N -4.362 114.280 118.700 -0.097 0.000 2.609 105 N HA 0.161 nan 4.740 nan 0.000 0.268 105 N C 0.346 175.822 175.510 -0.055 0.000 1.106 105 N CA -1.217 51.800 53.050 -0.054 0.000 0.823 105 N CB 1.192 39.671 38.487 -0.014 0.000 1.263 105 N HN -0.546 7.775 8.380 -0.097 0.000 0.533 106 V N 6.166 126.004 119.914 -0.127 0.000 2.324 106 V HA -0.403 nan 4.120 nan 0.000 0.250 106 V C 1.314 177.370 176.094 -0.063 0.000 1.060 106 V CA 4.337 66.561 62.300 -0.127 0.000 1.042 106 V CB -0.422 31.205 31.823 -0.326 0.000 0.650 106 V HN 0.641 8.735 8.190 -0.160 0.000 0.450 107 L N -3.070 118.094 121.223 -0.099 0.000 2.131 107 L HA -0.237 nan 4.340 nan 0.000 0.210 107 L C 1.304 178.168 176.870 -0.010 0.000 1.092 107 L CA 2.344 57.152 54.840 -0.053 0.000 0.759 107 L CB -0.467 41.556 42.059 -0.060 0.000 0.903 107 L HN -0.017 8.110 8.230 -0.149 0.014 0.435 108 K N -3.418 116.984 120.400 0.004 0.000 2.262 108 K HA -0.159 nan 4.320 nan 0.000 0.200 108 K C 0.363 176.974 176.600 0.018 0.000 1.049 108 K CA 1.027 57.318 56.287 0.007 0.000 0.979 108 K CB 0.730 33.234 32.500 0.007 0.000 0.773 108 K HN -0.567 7.550 8.250 -0.001 0.132 0.474 109 Y N 0.000 120.270 120.300 -0.050 0.000 2.660 109 Y HA 0.000 nan 4.550 nan 0.000 0.201 109 Y CA 0.000 58.076 58.100 -0.041 0.000 1.940 109 Y CB 0.000 38.432 38.460 -0.047 0.000 1.050 109 Y HN 0.000 8.280 8.280 0.157 0.094 0.758