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 1sps_1_C DATA FIRST_RESID 2 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.450 177.584 -0.224 0.000 1.274 2 A CA 0.000 51.968 52.037 -0.116 0.000 0.836 2 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 3 E N 2.247 122.220 120.200 -0.378 0.000 2.422 3 E HA -0.006 nan 4.350 nan 0.000 0.267 3 E C -0.812 175.212 176.600 -0.959 0.000 1.466 3 E CA -0.234 55.640 56.400 -0.877 0.000 1.767 3 E CB -1.576 27.656 29.700 -0.779 0.000 1.471 3 E HN 0.494 8.679 8.360 -0.292 0.000 0.446 4 E N 0.711 120.558 120.200 -0.588 0.000 2.365 4 E HA -0.096 nan 4.350 nan 0.000 0.188 4 E C -0.352 176.117 176.600 -0.217 0.000 1.102 4 E CA 0.188 56.371 56.400 -0.361 0.000 0.927 4 E CB -0.290 29.280 29.700 -0.217 0.000 1.073 4 E HN -0.250 7.739 8.360 -0.453 0.100 0.467 5 W N -7.212 114.124 121.300 0.061 0.000 3.114 5 W HA 0.082 nan 4.660 nan 0.000 0.279 5 W C -0.822 175.880 176.519 0.306 0.000 1.277 5 W CA -2.301 55.106 57.345 0.104 0.000 1.630 5 W CB 0.050 29.457 29.460 -0.088 0.000 1.087 5 W HN -0.607 6.738 8.180 -1.210 0.110 0.637 6 Y N 2.525 122.915 120.300 0.149 0.000 2.624 6 Y HA -0.207 nan 4.550 nan 0.000 0.354 6 Y C -0.689 175.334 175.900 0.205 0.000 1.051 6 Y CA 0.160 58.422 58.100 0.271 0.000 1.377 6 Y CB -0.786 37.632 38.460 -0.070 0.000 1.168 6 Y HN -0.473 7.581 8.280 -0.312 0.039 0.525 7 F N 7.229 126.919 119.950 -0.433 0.000 2.789 7 F HA -0.049 nan 4.527 nan 0.000 0.300 7 F C 0.096 175.564 175.800 -0.553 0.000 1.132 7 F CA 0.840 58.608 58.000 -0.387 0.000 1.404 7 F CB 0.118 39.017 39.000 -0.168 0.000 1.114 7 F HN 0.329 8.807 8.300 0.296 0.000 0.584 8 G N -1.612 106.624 108.800 -0.940 0.000 2.528 8 G HA2 -0.400 nan 3.960 nan 0.000 0.262 8 G HA3 -0.400 nan 3.960 nan 0.000 0.262 8 G C -0.771 174.102 174.900 -0.044 0.000 1.200 8 G CA -0.083 44.769 45.100 -0.414 0.000 0.951 8 G HN -0.612 6.573 8.290 -1.841 0.000 0.566 9 K N 2.919 123.336 120.400 0.029 0.000 3.006 9 K HA 0.157 nan 4.320 nan 0.000 0.262 9 K C -0.099 176.530 176.600 0.049 0.000 1.289 9 K CA -0.740 55.582 56.287 0.059 0.000 1.245 9 K CB -1.748 30.789 32.500 0.062 0.000 1.614 9 K HN 0.160 8.423 8.250 0.021 0.000 0.322 10 I N -3.065 117.542 120.570 0.061 0.000 3.223 10 I HA 0.399 nan 4.170 nan 0.000 0.317 10 I C -0.457 175.692 176.117 0.053 0.000 1.050 10 I CA -1.531 59.809 61.300 0.068 0.000 1.069 10 I CB 1.097 39.166 38.000 0.115 0.000 1.406 10 I HN -0.482 7.700 8.210 0.063 0.067 0.596 11 T N -6.383 108.197 114.554 0.042 0.000 2.944 11 T HA 0.287 nan 4.350 nan 0.000 0.284 11 T C 0.851 175.565 174.700 0.024 0.000 1.010 11 T CA -1.954 60.161 62.100 0.025 0.000 1.025 11 T CB 2.721 71.598 68.868 0.014 0.000 1.079 11 T HN -0.259 8.008 8.240 0.045 0.000 0.516 12 R N 2.130 122.626 120.500 -0.006 0.000 2.105 12 R HA -0.386 nan 4.340 nan 0.000 0.239 12 R C 1.518 177.825 176.300 0.013 0.000 1.135 12 R CA 4.095 60.179 56.100 -0.027 0.000 0.967 12 R CB 0.008 30.199 30.300 -0.182 0.000 0.861 12 R HN 0.006 8.499 8.270 -0.021 -0.236 0.442 13 R N -1.560 118.939 120.500 -0.002 0.000 2.081 13 R HA -0.304 nan 4.340 nan 0.000 0.235 13 R C 2.041 178.353 176.300 0.019 0.000 1.131 13 R CA 3.236 59.340 56.100 0.007 0.000 0.960 13 R CB -0.521 29.779 30.300 -0.000 0.000 0.856 13 R HN 0.069 8.322 8.270 -0.013 0.008 0.436 14 E N -0.878 119.336 120.200 0.022 0.000 2.085 14 E HA -0.323 nan 4.350 nan 0.000 0.194 14 E C 2.492 179.098 176.600 0.010 0.000 0.994 14 E CA 3.172 59.588 56.400 0.026 0.000 0.801 14 E CB -0.231 29.495 29.700 0.043 0.000 0.743 14 E HN -0.118 8.255 8.360 0.021 0.000 0.453 15 S N 0.229 115.933 115.700 0.007 0.000 2.368 15 S HA -0.321 nan 4.470 nan 0.000 0.225 15 S C 2.187 176.777 174.600 -0.016 0.000 1.030 15 S CA 4.168 62.344 58.200 -0.039 0.000 0.999 15 S CB -0.323 62.893 63.200 0.027 0.000 0.844 15 S HN -0.049 8.279 8.310 0.029 0.000 0.459 16 E N 1.283 121.512 120.200 0.049 0.000 2.072 16 E HA -0.331 nan 4.350 nan 0.000 0.191 16 E C 2.383 178.987 176.600 0.007 0.000 0.985 16 E CA 3.131 59.556 56.400 0.043 0.000 0.801 16 E CB 0.001 29.745 29.700 0.073 0.000 0.750 16 E HN -0.154 8.164 8.360 0.070 0.084 0.452 17 R N -1.512 118.992 120.500 0.006 0.000 2.090 17 R HA -0.233 nan 4.340 nan 0.000 0.228 17 R C 1.723 178.020 176.300 -0.005 0.000 1.110 17 R CA 2.708 58.809 56.100 0.002 0.000 0.973 17 R CB -0.425 29.880 30.300 0.008 0.000 0.869 17 R HN -0.226 8.051 8.270 0.012 0.000 0.440 18 L N -2.934 118.279 121.223 -0.016 0.000 2.109 18 L HA -0.196 nan 4.340 nan 0.000 0.207 18 L C 2.503 179.348 176.870 -0.041 0.000 1.086 18 L CA 2.397 57.224 54.840 -0.022 0.000 0.760 18 L CB 0.159 42.196 42.059 -0.037 0.000 0.910 18 L HN -0.492 7.726 8.230 -0.020 0.000 0.437 19 L N -2.935 118.251 121.223 -0.063 0.000 2.478 19 L HA -0.210 nan 4.340 nan 0.000 0.223 19 L C 0.850 177.703 176.870 -0.027 0.000 1.140 19 L CA 1.832 56.637 54.840 -0.059 0.000 0.842 19 L CB -0.002 42.005 42.059 -0.086 0.000 0.953 19 L HN -0.288 7.901 8.230 -0.067 0.000 0.452 20 L N -3.733 117.479 121.223 -0.019 0.000 2.653 20 L HA -0.038 nan 4.340 nan 0.000 0.232 20 L C -0.135 176.733 176.870 -0.004 0.000 1.169 20 L CA -0.726 54.107 54.840 -0.011 0.000 0.951 20 L CB -0.426 41.626 42.059 -0.012 0.000 1.181 20 L HN -0.560 7.623 8.230 -0.020 0.034 0.460 21 N N 2.266 120.966 118.700 -0.000 0.000 2.440 21 N HA 0.037 nan 4.740 nan 0.000 0.265 21 N C -0.295 175.225 175.510 0.017 0.000 1.239 21 N CA -1.782 51.273 53.050 0.008 0.000 0.909 21 N CB 0.410 38.903 38.487 0.009 0.000 1.066 21 N HN -0.625 7.672 8.380 -0.006 0.080 0.474 22 P HA -0.086 nan 4.420 nan 0.000 0.225 22 P C -0.267 177.060 177.300 0.044 0.000 1.148 22 P CA 1.711 64.830 63.100 0.031 0.000 0.779 22 P CB -0.133 31.581 31.700 0.023 0.000 0.780 23 E N -2.398 117.822 120.200 0.034 0.000 2.208 23 E HA -0.183 nan 4.350 nan 0.000 0.193 23 E C 0.228 176.852 176.600 0.041 0.000 0.988 23 E CA 0.737 57.159 56.400 0.036 0.000 0.828 23 E CB 0.087 29.802 29.700 0.026 0.000 0.763 23 E HN -0.495 8.095 8.360 0.026 -0.214 0.478 24 N N 2.081 120.806 118.700 0.040 0.000 2.447 24 N HA -0.023 nan 4.740 nan 0.000 0.263 24 N C -1.775 173.774 175.510 0.065 0.000 1.226 24 N CA -0.534 52.541 53.050 0.041 0.000 0.906 24 N CB -0.665 37.840 38.487 0.029 0.000 1.060 24 N HN -0.558 7.697 8.380 0.035 0.147 0.468 25 P HA -0.126 nan 4.420 nan 0.000 0.276 25 P C -1.788 175.575 177.300 0.105 0.000 1.264 25 P CA -0.100 63.046 63.100 0.077 0.000 0.815 25 P CB 0.990 32.722 31.700 0.053 0.000 1.121 26 R N -1.611 118.973 120.500 0.139 0.000 2.460 26 R HA 0.119 nan 4.340 nan 0.000 0.303 26 R C 0.723 177.099 176.300 0.127 0.000 0.968 26 R CA -0.353 55.880 56.100 0.222 0.000 0.889 26 R CB 1.850 32.342 30.300 0.320 0.000 1.123 26 R HN 0.087 8.436 8.270 0.130 0.000 0.455 27 G N 6.473 115.328 108.800 0.091 0.000 2.176 27 G HA2 -0.363 nan 3.960 nan 0.000 0.232 27 G HA3 -0.363 nan 3.960 nan 0.000 0.232 27 G C -0.662 174.278 174.900 0.066 0.000 0.986 27 G CA 0.134 45.181 45.100 -0.089 0.000 0.643 27 G HN 0.651 9.035 8.290 0.156 0.000 0.522 28 T N 4.863 119.475 114.554 0.096 0.000 2.902 28 T HA 0.118 nan 4.350 nan 0.000 0.301 28 T C -1.149 173.643 174.700 0.153 0.000 1.012 28 T CA 2.295 64.461 62.100 0.111 0.000 1.151 28 T CB -0.384 68.507 68.868 0.038 0.000 0.946 28 T HN -0.126 8.079 8.240 0.075 0.080 0.542 29 F N 2.714 122.623 119.950 -0.068 0.000 0.000 29 F HA 1.171 nan 4.527 nan 0.000 0.000 29 F C -3.133 172.613 175.800 -0.090 0.000 0.000 29 F CA -2.976 54.964 58.000 -0.100 0.000 0.000 29 F CB 3.335 42.256 39.000 -0.132 0.000 0.000 29 F HN -0.211 7.999 8.300 -0.150 0.000 0.000 30 L N -7.403 113.831 121.223 0.019 0.000 2.591 30 L HA 0.585 nan 4.340 nan 0.000 0.257 30 L C -2.364 174.602 176.870 0.160 0.000 0.935 30 L CA -0.369 54.444 54.840 -0.046 0.000 0.873 30 L CB 3.074 44.794 42.059 -0.565 0.000 1.397 30 L HN 0.042 8.373 8.230 0.168 0.000 0.414 31 V N 1.433 121.547 119.914 0.333 0.000 2.539 31 V HA 0.712 nan 4.120 nan 0.000 0.292 31 V C -1.304 174.954 176.094 0.273 0.000 1.045 31 V CA -0.801 61.680 62.300 0.302 0.000 0.945 31 V CB 0.949 32.995 31.823 0.372 0.000 0.993 31 V HN 0.164 8.675 8.190 0.535 0.000 0.464 32 R N 3.324 123.977 120.500 0.255 0.000 2.846 32 R HA 0.846 nan 4.340 nan 0.000 0.263 32 R C -1.640 174.913 176.300 0.422 0.000 1.080 32 R CA -2.247 53.982 56.100 0.215 0.000 0.961 32 R CB 2.894 33.268 30.300 0.124 0.000 1.231 32 R HN 0.869 9.300 8.270 0.269 0.000 0.465 33 E N -0.642 119.771 120.200 0.354 0.000 2.301 33 E HA 0.096 nan 4.350 nan 0.000 0.275 33 E C -1.166 175.520 176.600 0.143 0.000 1.030 33 E CA -0.522 56.068 56.400 0.317 0.000 0.852 33 E CB 1.532 31.369 29.700 0.229 0.000 1.060 33 E HN -0.362 8.132 8.360 0.223 0.000 0.401 34 S N 3.519 119.249 115.700 0.051 0.000 2.531 34 S HA -0.025 nan 4.470 nan 0.000 0.279 34 S C 0.083 174.689 174.600 0.009 0.000 1.305 34 S CA 0.399 58.619 58.200 0.035 0.000 1.058 34 S CB 0.856 64.062 63.200 0.010 0.000 0.899 34 S HN 0.243 8.528 8.310 -0.042 0.000 0.493 35 E N 7.235 127.440 120.200 0.009 0.000 2.418 35 E HA -0.108 nan 4.350 nan 0.000 0.197 35 E C 0.892 177.485 176.600 -0.012 0.000 1.026 35 E CA 2.099 58.498 56.400 -0.002 0.000 0.862 35 E CB 0.311 30.005 29.700 -0.010 0.000 0.799 35 E HN 0.741 9.109 8.360 0.013 0.000 0.518 36 T N -4.682 109.863 114.554 -0.016 0.000 3.499 36 T HA 0.192 nan 4.350 nan 0.000 0.227 36 T C 0.563 175.253 174.700 -0.017 0.000 0.946 36 T CA 0.606 62.696 62.100 -0.017 0.000 1.368 36 T CB 0.470 69.326 68.868 -0.019 0.000 1.227 36 T HN -0.664 7.522 8.240 -0.014 0.046 0.398 37 T N 6.784 121.327 114.554 -0.018 0.000 2.775 37 T HA -0.001 nan 4.350 nan 0.000 0.281 37 T C -0.516 174.159 174.700 -0.042 0.000 0.908 37 T CA 1.081 63.167 62.100 -0.023 0.000 1.123 37 T CB -0.596 68.262 68.868 -0.016 0.000 0.879 37 T HN 0.111 8.342 8.240 -0.015 0.000 0.547 38 K N 7.137 127.512 120.400 -0.042 0.000 2.355 38 K HA -0.078 nan 4.320 nan 0.000 0.270 38 K C 1.376 177.924 176.600 -0.086 0.000 1.003 38 K CA 0.457 56.708 56.287 -0.061 0.000 0.957 38 K CB 0.394 32.871 32.500 -0.037 0.000 0.939 38 K HN -0.063 8.169 8.250 -0.029 0.000 0.482 39 G N 2.365 111.081 108.800 -0.140 0.000 2.148 39 G HA2 -0.266 nan 3.960 nan 0.000 0.254 39 G HA3 -0.266 nan 3.960 nan 0.000 0.254 39 G C -1.368 173.414 174.900 -0.198 0.000 0.981 39 G CA 0.314 45.321 45.100 -0.156 0.000 0.670 39 G HN 0.629 8.823 8.290 -0.161 0.000 0.528 40 A N -2.446 120.230 122.820 -0.241 0.000 2.384 40 A HA 0.701 nan 4.320 nan 0.000 0.312 40 A C -1.966 175.453 177.584 -0.275 0.000 1.113 40 A CA -1.252 50.689 52.037 -0.159 0.000 0.779 40 A CB 2.525 21.488 19.000 -0.062 0.000 1.307 40 A HN -0.801 7.145 8.150 -0.232 0.065 0.436 41 Y N -2.029 118.351 120.300 0.133 0.000 2.805 41 Y HA 0.758 nan 4.550 nan 0.000 0.321 41 Y C -0.633 175.339 175.900 0.120 0.000 1.203 41 Y CA -1.790 56.401 58.100 0.151 0.000 1.165 41 Y CB 4.616 43.188 38.460 0.186 0.000 1.371 41 Y HN 0.161 8.489 8.280 0.255 0.105 0.564 42 C N -1.899 117.596 119.300 0.325 0.000 2.701 42 C HA 0.512 nan 4.460 nan 0.000 0.336 42 C C -1.872 173.231 174.990 0.188 0.000 1.123 42 C CA -0.573 58.579 59.018 0.223 0.000 1.326 42 C CB 3.116 30.981 27.740 0.209 0.000 1.833 42 C HN 0.629 9.100 8.230 0.401 0.000 0.473 43 L N 4.191 125.497 121.223 0.139 0.000 2.268 43 L HA 0.443 nan 4.340 nan 0.000 0.289 43 L C -2.003 174.924 176.870 0.096 0.000 1.064 43 L CA -0.781 54.103 54.840 0.073 0.000 0.824 43 L CB 1.122 43.140 42.059 -0.068 0.000 1.202 43 L HN 0.750 9.074 8.230 0.156 0.000 0.433 44 S N 8.634 124.352 115.700 0.030 0.000 2.457 44 S HA 0.526 nan 4.470 nan 0.000 0.289 44 S C -1.655 172.906 174.600 -0.066 0.000 1.163 44 S CA 0.165 58.279 58.200 -0.143 0.000 1.078 44 S CB 0.763 63.809 63.200 -0.258 0.000 0.987 44 S HN 0.403 8.739 8.310 0.044 0.000 0.482 45 V N 5.521 125.405 119.914 -0.050 0.000 2.407 45 V HA 0.558 nan 4.120 nan 0.000 0.291 45 V C -1.124 174.972 176.094 0.004 0.000 1.018 45 V CA -1.635 60.685 62.300 0.033 0.000 0.842 45 V CB 1.551 33.426 31.823 0.087 0.000 0.996 45 V HN 0.747 8.871 8.190 -0.110 0.000 0.426 46 S N 6.217 121.926 115.700 0.014 0.000 2.580 46 S HA 0.490 nan 4.470 nan 0.000 0.274 46 S C -1.472 173.180 174.600 0.087 0.000 1.329 46 S CA -0.676 57.538 58.200 0.025 0.000 1.036 46 S CB 1.054 64.266 63.200 0.022 0.000 0.919 46 S HN 0.613 8.938 8.310 0.026 0.000 0.515 47 D N 2.094 122.547 120.400 0.088 0.000 2.661 47 D HA 0.312 nan 4.640 nan 0.000 0.228 47 D C -2.549 173.844 176.300 0.154 0.000 1.183 47 D CA -0.454 53.628 54.000 0.137 0.000 0.844 47 D CB 4.594 45.456 40.800 0.104 0.000 1.555 47 D HN 0.293 8.693 8.370 0.051 0.000 0.453 48 F N 2.828 122.793 119.950 0.026 0.000 2.496 48 F HA 0.384 nan 4.527 nan 0.000 0.341 48 F C -1.763 174.033 175.800 -0.008 0.000 1.134 48 F CA -2.410 55.595 58.000 0.009 0.000 0.968 48 F CB 1.526 40.534 39.000 0.013 0.000 1.205 48 F HN -0.005 8.457 8.300 0.269 0.000 0.436 49 D N 4.551 125.080 120.400 0.215 0.000 2.503 49 D HA 0.104 nan 4.640 nan 0.000 0.218 49 D C 0.225 176.614 176.300 0.149 0.000 1.183 49 D CA -1.619 52.482 54.000 0.168 0.000 0.827 49 D CB 0.510 41.350 40.800 0.066 0.000 1.034 49 D HN 0.154 8.533 8.370 0.015 0.000 0.510 50 N N -0.014 118.771 118.700 0.142 0.000 6.420 50 N HA -0.409 nan 4.740 nan 0.000 0.404 50 N C 0.798 176.301 175.510 -0.012 0.000 0.965 50 N CA 0.893 53.987 53.050 0.074 0.000 1.925 50 N CB 0.557 39.161 38.487 0.195 0.000 0.731 50 N HN -0.554 7.884 8.380 0.096 0.000 0.511 51 A N -0.989 121.824 122.820 -0.013 0.000 1.470 51 A HA -0.351 nan 4.320 nan 0.000 0.223 51 A C 0.480 178.038 177.584 -0.042 0.000 0.339 51 A CA 2.466 54.492 52.037 -0.020 0.000 1.096 51 A CB -1.358 17.640 19.000 -0.002 0.000 1.465 51 A HN 0.525 8.679 8.150 0.007 0.000 0.719 52 K N 0.816 121.186 120.400 -0.049 0.000 2.243 52 K HA -0.077 nan 4.320 nan 0.000 0.201 52 K C 0.772 177.310 176.600 -0.104 0.000 1.051 52 K CA -0.249 56.002 56.287 -0.059 0.000 0.970 52 K CB 0.829 33.304 32.500 -0.041 0.000 0.755 52 K HN 0.239 8.438 8.250 -0.035 0.029 0.465 53 G N -1.536 107.164 108.800 -0.166 0.000 2.662 53 G HA2 -0.368 nan 3.960 nan 0.000 0.236 53 G HA3 -0.368 nan 3.960 nan 0.000 0.236 53 G C -2.261 172.398 174.900 -0.402 0.000 1.212 53 G CA -0.258 44.657 45.100 -0.309 0.000 0.968 53 G HN -0.532 7.623 8.290 -0.139 0.051 0.576 54 L N 3.610 124.643 121.223 -0.317 0.000 2.255 54 L HA 0.423 nan 4.340 nan 0.000 0.289 54 L C -0.726 176.079 176.870 -0.109 0.000 1.046 54 L CA -0.997 53.708 54.840 -0.225 0.000 0.816 54 L CB 0.591 42.543 42.059 -0.178 0.000 1.197 54 L HN -0.035 8.042 8.230 -0.255 0.000 0.427 55 N N 6.069 124.730 118.700 -0.064 0.000 2.761 55 N HA 0.302 nan 4.740 nan 0.000 0.283 55 N C -2.493 173.003 175.510 -0.023 0.000 1.377 55 N CA -0.789 52.239 53.050 -0.037 0.000 0.791 55 N CB 3.825 42.292 38.487 -0.034 0.000 1.540 55 N HN 0.558 8.910 8.380 -0.047 0.000 0.539 56 V N -1.010 118.887 119.914 -0.028 0.000 2.482 56 V HA 0.332 nan 4.120 nan 0.000 0.295 56 V C -1.174 174.857 176.094 -0.106 0.000 1.026 56 V CA -0.639 61.613 62.300 -0.079 0.000 0.856 56 V CB 1.692 33.476 31.823 -0.065 0.000 1.001 56 V HN 0.240 8.422 8.190 -0.015 0.000 0.424 57 K N 6.239 126.551 120.400 -0.146 0.000 2.159 57 K HA 0.438 nan 4.320 nan 0.000 0.266 57 K C -1.158 175.260 176.600 -0.302 0.000 0.975 57 K CA -2.335 53.839 56.287 -0.188 0.000 0.865 57 K CB 1.220 33.608 32.500 -0.186 0.000 1.087 57 K HN 0.605 8.793 8.250 -0.103 0.000 0.446 58 H N 2.427 121.376 119.070 -0.201 0.000 2.551 58 H HA 0.405 nan 4.556 nan 0.000 0.321 58 H C -0.871 174.340 175.328 -0.195 0.000 1.028 58 H CA -0.829 55.160 56.048 -0.098 0.000 1.215 58 H CB 1.057 30.784 29.762 -0.059 0.000 1.414 58 H HN 0.358 8.599 8.280 -0.066 0.000 0.480 59 Y N 3.934 124.257 120.300 0.039 0.000 2.341 59 Y HA 0.122 nan 4.550 nan 0.000 0.337 59 Y C -1.417 174.503 175.900 0.033 0.000 1.014 59 Y CA -1.446 56.661 58.100 0.012 0.000 1.111 59 Y CB 1.980 40.402 38.460 -0.063 0.000 1.194 59 Y HN 0.658 9.134 8.280 0.328 0.000 0.462 60 K N 3.881 124.386 120.400 0.175 0.000 2.258 60 K HA 0.239 nan 4.320 nan 0.000 0.284 60 K C -0.916 175.751 176.600 0.111 0.000 1.051 60 K CA -0.867 55.497 56.287 0.128 0.000 0.923 60 K CB 0.771 33.318 32.500 0.079 0.000 1.046 60 K HN 0.274 8.614 8.250 0.149 0.000 0.474 61 I N 7.461 128.108 120.570 0.128 0.000 2.396 61 I HA 0.082 nan 4.170 nan 0.000 0.292 61 I C -1.025 175.126 176.117 0.056 0.000 0.999 61 I CA -0.090 61.280 61.300 0.116 0.000 1.310 61 I CB 1.244 39.369 38.000 0.209 0.000 1.404 61 I HN 0.521 8.715 8.210 0.171 0.119 0.496 62 R N 5.996 126.381 120.500 -0.192 0.000 2.828 62 R HA 0.529 nan 4.340 nan 0.000 0.264 62 R C -1.905 174.229 176.300 -0.277 0.000 1.022 62 R CA -1.608 54.302 56.100 -0.317 0.000 1.021 62 R CB 3.191 33.102 30.300 -0.650 0.000 1.163 62 R HN 0.463 8.523 8.270 -0.349 0.000 0.494 63 K N 1.574 121.855 120.400 -0.198 0.000 2.367 63 K HA 0.285 nan 4.320 nan 0.000 0.263 63 K C -0.857 175.677 176.600 -0.109 0.000 1.000 63 K CA -1.279 54.850 56.287 -0.264 0.000 0.891 63 K CB 0.484 32.839 32.500 -0.241 0.000 1.117 63 K HN 0.280 8.441 8.250 -0.150 0.000 0.443 64 L N 8.217 129.439 121.223 -0.003 0.000 2.418 64 L HA -0.003 nan 4.340 nan 0.000 0.274 64 L C -0.433 176.436 176.870 -0.002 0.000 1.135 64 L CA -0.316 54.602 54.840 0.130 0.000 0.870 64 L CB 0.835 43.016 42.059 0.202 0.000 1.154 64 L HN 0.594 8.795 8.230 -0.047 0.000 0.462 65 D N 4.320 124.724 120.400 0.006 0.000 2.133 65 D HA -0.262 nan 4.640 nan 0.000 0.195 65 D C 0.181 176.470 176.300 -0.019 0.000 0.997 65 D CA 2.047 56.038 54.000 -0.015 0.000 0.840 65 D CB 0.166 40.965 40.800 -0.002 0.000 0.947 65 D HN 0.222 8.612 8.370 0.035 0.000 0.452 66 S N 1.433 117.128 115.700 -0.010 0.000 2.528 66 S HA 0.228 nan 4.470 nan 0.000 0.303 66 S C -0.843 173.750 174.600 -0.012 0.000 1.123 66 S CA -0.401 57.792 58.200 -0.012 0.000 1.138 66 S CB -0.215 62.980 63.200 -0.009 0.000 0.984 66 S HN -0.170 8.135 8.310 0.001 0.006 0.474 67 G N 4.547 113.335 108.800 -0.020 0.000 2.217 67 G HA2 -0.117 nan 3.960 nan 0.000 0.173 67 G HA3 -0.117 nan 3.960 nan 0.000 0.173 67 G C -2.317 172.561 174.900 -0.036 0.000 1.324 67 G CA -0.340 44.752 45.100 -0.013 0.000 1.225 67 G HN -0.400 7.873 8.290 -0.029 0.000 0.494 68 G N -0.746 108.052 108.800 -0.003 0.000 3.175 68 G HA2 0.759 nan 3.960 nan 0.000 0.153 68 G HA3 0.759 nan 3.960 nan 0.000 0.153 68 G C -2.269 172.554 174.900 -0.127 0.000 1.216 68 G CA -1.051 44.033 45.100 -0.025 0.000 0.943 68 G HN -0.046 8.268 8.290 0.040 0.000 0.611 69 F N -0.728 119.352 119.950 0.217 0.000 2.469 69 F HA 0.732 nan 4.527 nan 0.000 0.332 69 F C -1.221 174.781 175.800 0.336 0.000 1.103 69 F CA -1.252 56.867 58.000 0.199 0.000 0.979 69 F CB 2.448 41.551 39.000 0.171 0.000 1.137 69 F HN -0.019 8.603 8.300 0.537 0.000 0.463 70 Y N -3.096 117.427 120.300 0.373 0.000 2.534 70 Y HA 0.574 nan 4.550 nan 0.000 0.345 70 Y C -1.648 174.420 175.900 0.280 0.000 1.031 70 Y CA -1.767 56.533 58.100 0.333 0.000 1.022 70 Y CB 2.306 40.867 38.460 0.169 0.000 1.292 70 Y HN 0.359 8.539 8.280 -0.166 0.000 0.459 71 I N 1.003 121.824 120.570 0.418 0.000 3.081 71 I HA -0.088 nan 4.170 nan 0.000 0.274 71 I C 0.145 176.491 176.117 0.381 0.000 1.178 71 I CA 2.038 63.501 61.300 0.272 0.000 1.460 71 I CB 0.817 38.882 38.000 0.110 0.000 1.137 71 I HN 0.699 9.240 8.210 0.551 0.000 0.443 72 T N -6.816 107.994 114.554 0.425 0.000 2.964 72 T HA 0.217 nan 4.350 nan 0.000 0.250 72 T C 1.113 175.894 174.700 0.134 0.000 0.982 72 T CA 0.255 62.523 62.100 0.281 0.000 0.959 72 T CB 1.543 70.535 68.868 0.207 0.000 1.141 72 T HN -0.392 8.127 8.240 0.465 0.000 0.494 73 S N 0.719 116.422 115.700 0.005 0.000 1.550 73 S HA -0.389 nan 4.470 nan 0.000 0.244 73 S C 0.775 175.268 174.600 -0.179 0.000 0.802 73 S CA 2.793 60.781 58.200 -0.354 0.000 1.269 73 S CB -1.332 61.621 63.200 -0.412 0.000 1.512 73 S HN -0.140 8.303 8.310 0.221 0.000 0.512 74 R N 0.707 121.160 120.500 -0.079 0.000 2.082 74 R HA -0.209 nan 4.340 nan 0.000 0.234 74 R C 1.018 177.240 176.300 -0.130 0.000 1.136 74 R CA 2.132 58.188 56.100 -0.073 0.000 0.935 74 R CB 0.258 30.551 30.300 -0.013 0.000 0.842 74 R HN -0.477 7.698 8.270 -0.034 0.074 0.430 75 T N 2.254 116.746 114.554 -0.104 0.000 2.891 75 T HA 0.259 nan 4.350 nan 0.000 0.315 75 T C -0.948 173.518 174.700 -0.391 0.000 1.054 75 T CA -0.320 61.599 62.100 -0.302 0.000 0.958 75 T CB -1.263 67.547 68.868 -0.096 0.000 1.008 75 T HN -0.625 7.617 8.240 0.004 0.000 0.521 76 Q N 4.643 124.124 119.800 -0.532 0.000 2.215 76 Q HA 0.567 nan 4.340 nan 0.000 0.256 76 Q C -1.021 174.562 176.000 -0.695 0.000 0.972 76 Q CA -1.344 54.269 55.803 -0.316 0.000 0.889 76 Q CB 2.745 31.414 28.738 -0.116 0.000 1.281 76 Q HN 0.108 8.071 8.270 -0.512 0.000 0.456 77 F N -1.206 118.817 119.950 0.123 0.000 2.588 77 F HA 0.330 nan 4.527 nan 0.000 0.310 77 F C 0.850 176.760 175.800 0.182 0.000 1.082 77 F CA -0.992 57.067 58.000 0.099 0.000 0.929 77 F CB 3.731 42.789 39.000 0.096 0.000 1.254 77 F HN 0.264 8.735 8.300 0.285 0.000 0.455 78 S N 2.492 118.386 115.700 0.324 0.000 2.383 78 S HA -0.273 nan 4.470 nan 0.000 0.229 78 S C -0.619 174.174 174.600 0.321 0.000 1.030 78 S CA 2.817 61.161 58.200 0.240 0.000 1.002 78 S CB 0.256 63.555 63.200 0.165 0.000 0.829 78 S HN 0.772 9.276 8.310 0.322 0.000 0.467 79 S N -4.632 111.267 115.700 0.332 0.000 2.656 79 S HA 0.049 nan 4.470 nan 0.000 0.265 79 S C -1.126 173.333 174.600 -0.235 0.000 1.132 79 S CA -1.010 57.279 58.200 0.147 0.000 0.819 79 S CB 2.144 65.394 63.200 0.083 0.000 1.119 79 S HN -0.798 7.666 8.310 0.341 0.050 0.476 80 L N 1.055 121.909 121.223 -0.614 0.000 2.275 80 L HA -0.296 nan 4.340 nan 0.000 0.215 80 L C 1.735 178.456 176.870 -0.248 0.000 1.119 80 L CA 2.693 57.216 54.840 -0.529 0.000 0.790 80 L CB -0.378 41.361 42.059 -0.532 0.000 0.919 80 L HN 0.583 8.386 8.230 -0.713 0.000 0.443 81 Q N -0.774 118.994 119.800 -0.053 0.000 2.020 81 Q HA -0.302 nan 4.340 nan 0.000 0.202 81 Q C 2.551 178.542 176.000 -0.014 0.000 0.982 81 Q CA 3.299 59.148 55.803 0.077 0.000 0.838 81 Q CB -1.033 27.765 28.738 0.099 0.000 0.899 81 Q HN 0.145 8.342 8.270 -0.073 0.029 0.423 82 Q N -0.628 119.166 119.800 -0.010 0.000 2.297 82 Q HA -0.155 nan 4.340 nan 0.000 0.204 82 Q C 2.427 178.287 176.000 -0.235 0.000 0.962 82 Q CA 1.686 57.494 55.803 0.008 0.000 0.879 82 Q CB -0.562 28.270 28.738 0.158 0.000 0.947 82 Q HN -0.694 7.589 8.270 0.022 0.000 0.462 83 L N -0.063 120.856 121.223 -0.507 0.000 1.994 83 L HA -0.250 nan 4.340 nan 0.000 0.208 83 L C 1.743 178.251 176.870 -0.604 0.000 1.071 83 L CA 3.285 57.487 54.840 -1.065 0.000 0.745 83 L CB -0.831 40.846 42.059 -0.635 0.000 0.892 83 L HN -0.453 7.575 8.230 -0.296 0.024 0.431 84 V N -1.709 117.906 119.914 -0.499 0.000 2.427 84 V HA -0.421 nan 4.120 nan 0.000 0.248 84 V C 2.044 177.927 176.094 -0.353 0.000 1.051 84 V CA 4.152 66.117 62.300 -0.559 0.000 1.048 84 V CB -1.169 30.144 31.823 -0.850 0.000 0.666 84 V HN -0.108 7.798 8.190 -0.472 0.000 0.456 85 A N -0.103 122.597 122.820 -0.200 0.000 1.883 85 A HA -0.312 nan 4.320 nan 0.000 0.217 85 A C 1.619 179.153 177.584 -0.083 0.000 1.186 85 A CA 3.186 55.174 52.037 -0.082 0.000 0.624 85 A CB -0.708 18.292 19.000 0.001 0.000 0.822 85 A HN -0.145 7.889 8.150 -0.194 0.000 0.444 86 Y N -0.454 119.695 120.300 -0.253 0.000 2.114 86 Y HA -0.477 nan 4.550 nan 0.000 0.284 86 Y C 1.730 177.423 175.900 -0.345 0.000 1.143 86 Y CA 4.056 61.998 58.100 -0.263 0.000 1.135 86 Y CB 0.354 38.649 38.460 -0.275 0.000 0.980 86 Y HN -0.253 7.858 8.280 -0.109 0.103 0.499 87 Y N -5.348 114.860 120.300 -0.155 0.000 2.571 87 Y HA -0.309 nan 4.550 nan 0.000 0.294 87 Y C 2.711 178.421 175.900 -0.316 0.000 1.141 87 Y CA 2.690 60.637 58.100 -0.255 0.000 1.308 87 Y CB -0.687 37.591 38.460 -0.303 0.000 1.002 87 Y HN -0.509 7.649 8.280 -0.203 0.000 0.551 88 S N -0.478 115.097 115.700 -0.207 0.000 2.406 88 S HA -0.250 nan 4.470 nan 0.000 0.228 88 S C 0.592 175.101 174.600 -0.152 0.000 1.020 88 S CA 3.656 61.743 58.200 -0.189 0.000 0.965 88 S CB -0.144 62.972 63.200 -0.140 0.000 0.798 88 S HN -0.205 7.849 8.310 -0.215 0.127 0.488 89 K N -0.488 119.799 120.400 -0.189 0.000 2.467 89 K HA 0.047 nan 4.320 nan 0.000 0.231 89 K C 1.038 177.496 176.600 -0.238 0.000 1.065 89 K CA 0.863 57.046 56.287 -0.173 0.000 1.004 89 K CB 0.743 33.157 32.500 -0.144 0.000 1.309 89 K HN -0.678 7.315 8.250 -0.228 0.120 0.462 90 H N 2.156 120.902 119.070 -0.540 0.000 3.045 90 H HA 0.026 nan 4.556 nan 0.000 0.254 90 H C -1.081 173.904 175.328 -0.571 0.000 1.747 90 H CA -1.488 54.218 56.048 -0.570 0.000 1.444 90 H CB -0.407 28.945 29.762 -0.683 0.000 1.778 90 H HN -0.267 7.709 8.280 -0.506 0.000 0.544 91 A N 7.215 129.813 122.820 -0.369 0.000 3.125 91 A HA -0.206 nan 4.320 nan 0.000 0.272 91 A C -1.229 176.361 177.584 0.009 0.000 1.976 91 A CA -0.359 51.635 52.037 -0.073 0.000 1.502 91 A CB -1.254 17.727 19.000 -0.031 0.000 0.959 91 A HN -0.220 7.699 8.150 -0.313 0.043 0.608 92 D N -1.051 119.426 120.400 0.128 0.000 2.396 92 D HA 0.063 nan 4.640 nan 0.000 0.225 92 D C 0.297 176.764 176.300 0.278 0.000 1.121 92 D CA -0.883 53.221 54.000 0.173 0.000 0.853 92 D CB -0.420 40.504 40.800 0.206 0.000 1.043 92 D HN -0.590 7.862 8.370 0.136 0.000 0.500 93 G N 2.012 110.901 108.800 0.149 0.000 2.391 93 G HA2 -0.335 nan 3.960 nan 0.000 0.204 93 G HA3 -0.335 nan 3.960 nan 0.000 0.204 93 G C -0.426 174.517 174.900 0.072 0.000 1.012 93 G CA -0.188 44.984 45.100 0.120 0.000 0.651 93 G HN -0.385 7.964 8.290 0.097 0.000 0.494 94 L N 1.251 122.464 121.223 -0.016 0.000 2.464 94 L HA 0.062 nan 4.340 nan 0.000 0.264 94 L C 0.601 177.500 176.870 0.049 0.000 1.199 94 L CA -0.411 54.362 54.840 -0.110 0.000 0.818 94 L CB 0.972 42.825 42.059 -0.344 0.000 1.102 94 L HN -0.417 7.764 8.230 0.033 0.069 0.473 95 C N -0.936 118.445 119.300 0.135 0.000 2.422 95 C HA -0.111 nan 4.460 nan 0.000 0.286 95 C C -1.102 173.973 174.990 0.141 0.000 1.412 95 C CA 0.487 59.591 59.018 0.143 0.000 1.786 95 C CB -0.498 27.354 27.740 0.187 0.000 1.835 95 C HN 0.264 8.619 8.230 0.210 0.000 0.533 96 H N -1.735 117.330 119.070 -0.008 0.000 2.919 96 H HA 0.062 nan 4.556 nan 0.000 0.270 96 H C -2.129 173.163 175.328 -0.060 0.000 1.412 96 H CA -0.809 55.226 56.048 -0.022 0.000 1.261 96 H CB 1.490 31.253 29.762 0.002 0.000 1.850 96 H HN -0.788 7.491 8.280 0.090 0.055 0.478 97 R N 0.889 121.429 120.500 0.067 0.000 2.590 97 R HA -0.016 nan 4.340 nan 0.000 0.274 97 R C -0.135 175.979 176.300 -0.311 0.000 1.061 97 R CA 0.079 56.093 56.100 -0.144 0.000 1.081 97 R CB 0.656 30.895 30.300 -0.101 0.000 0.984 97 R HN 0.096 8.680 8.270 0.523 0.000 0.448 98 L N 6.753 127.808 121.223 -0.281 0.000 2.433 98 L HA 0.110 nan 4.340 nan 0.000 0.284 98 L C 0.402 177.182 176.870 -0.150 0.000 1.120 98 L CA 0.023 54.652 54.840 -0.351 0.000 0.879 98 L CB -1.175 40.371 42.059 -0.855 0.000 1.232 98 L HN 0.448 8.410 8.230 -0.244 0.122 0.454 99 T N 2.977 117.486 114.554 -0.076 0.000 2.739 99 T HA -0.103 nan 4.350 nan 0.000 0.246 99 T C 0.060 174.846 174.700 0.143 0.000 1.058 99 T CA 0.899 62.984 62.100 -0.024 0.000 1.184 99 T CB 0.364 69.162 68.868 -0.117 0.000 0.887 99 T HN 0.014 8.072 8.240 -0.104 0.120 0.408 100 N N -0.671 118.133 118.700 0.173 0.000 2.396 100 N HA 0.177 nan 4.740 nan 0.000 0.275 100 N C -1.398 174.066 175.510 -0.076 0.000 1.218 100 N CA -0.809 52.309 53.050 0.112 0.000 0.812 100 N CB 2.734 41.251 38.487 0.050 0.000 1.592 100 N HN -0.299 8.168 8.380 0.144 0.000 0.480 101 V N 1.611 121.390 119.914 -0.226 0.000 2.644 101 V HA -0.115 nan 4.120 nan 0.000 0.305 101 V C 0.427 176.412 176.094 -0.182 0.000 1.053 101 V CA 1.205 63.266 62.300 -0.399 0.000 1.186 101 V CB -0.423 31.314 31.823 -0.143 0.000 0.895 101 V HN 0.170 8.319 8.190 -0.068 0.000 0.490 102 C N 9.201 128.385 119.300 -0.194 0.000 2.677 102 C HA 0.165 nan 4.460 nan 0.000 0.398 102 C C -1.279 173.751 174.990 0.068 0.000 1.378 102 C CA -2.713 56.250 59.018 -0.092 0.000 1.543 102 C CB -0.654 26.940 27.740 -0.244 0.000 2.356 102 C HN 0.385 8.422 8.230 -0.323 0.000 0.609 103 P HA 0.014 nan 4.420 nan 0.000 0.267 103 P C -1.134 176.232 177.300 0.110 0.000 1.209 103 P CA 0.446 63.590 63.100 0.072 0.000 0.763 103 P CB 0.308 32.028 31.700 0.033 0.000 0.816 104 T N 0.000 114.634 114.554 0.134 0.000 3.816 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T CA 0.000 62.180 62.100 0.134 0.000 1.349 104 T CB 0.000 68.887 68.868 0.032 0.000 0.612 104 T HN 0.000 8.299 8.240 0.099 0.000 0.658