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 3bqq_1_C DATA FIRST_RESID 1 DATA SEQUENCE DGGFcEVcKK LVGYLDRNLE KNSTKQEILA ALEKGcSFLP DPYQKQcDQF DATA SEQUENCE VAEYEPVLIE ILVEVMDPSF VcLKIGAcP 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 G N 0.667 109.468 108.800 0.003 0.000 3.506 2 G HA2 0.454 4.409 3.960 -0.010 0.000 0.268 2 G HA3 0.454 4.409 3.960 -0.010 0.000 0.268 2 G C 1.040 175.916 174.900 -0.040 0.000 0.959 2 G CA 0.279 45.386 45.100 0.011 0.000 1.823 2 G HN 0.247 nan 8.290 nan 0.000 0.615 3 G N 0.524 109.255 108.800 -0.115 0.000 2.470 3 G HA2 -0.147 3.807 3.960 -0.010 0.000 0.220 3 G HA3 -0.147 3.807 3.960 -0.010 0.000 0.220 3 G C 0.978 175.705 174.900 -0.289 0.000 1.121 3 G CA 0.392 45.344 45.100 -0.246 0.000 0.766 3 G HN 0.475 nan 8.290 nan 0.000 0.553 4 F N -0.501 119.431 119.950 -0.030 0.000 2.727 4 F HA 0.264 4.787 4.527 -0.007 0.000 0.302 4 F C 2.319 177.933 175.800 -0.309 0.000 1.097 4 F CA -1.218 56.690 58.000 -0.154 0.000 1.330 4 F CB -0.477 38.459 39.000 -0.106 0.000 1.084 4 F HN 0.191 nan 8.300 nan 0.000 0.578 5 c N 0.500 119.072 118.600 -0.046 0.000 2.436 5 c HA -0.203 4.362 4.570 -0.010 0.000 0.277 5 c C 2.979 176.987 174.090 -0.137 0.000 1.241 5 c CA 1.790 58.059 56.329 -0.101 0.000 1.721 5 c CB -0.660 41.819 42.510 -0.052 0.000 2.043 5 c HN 0.501 nan 8.230 nan 0.000 0.472 6 E N 0.079 120.234 120.200 -0.076 0.000 2.077 6 E HA -0.142 4.202 4.350 -0.010 0.000 0.193 6 E C 2.091 178.597 176.600 -0.157 0.000 0.989 6 E CA 1.602 57.958 56.400 -0.073 0.000 0.800 6 E CB -0.646 29.071 29.700 0.028 0.000 0.746 6 E HN 0.469 nan 8.360 nan 0.000 0.452 7 V N -0.248 119.591 119.914 -0.125 0.000 2.427 7 V HA -0.249 3.866 4.120 -0.010 0.000 0.248 7 V C 2.427 178.275 176.094 -0.409 0.000 1.051 7 V CA 1.964 64.145 62.300 -0.198 0.000 1.048 7 V CB -0.342 31.509 31.823 0.047 0.000 0.666 7 V HN 0.672 nan 8.190 nan 0.000 0.456 8 c N 0.468 118.653 118.600 -0.691 0.000 2.413 8 c HA -0.197 4.367 4.570 -0.010 0.000 0.277 8 c C 2.759 176.674 174.090 -0.292 0.000 1.228 8 c CA 1.908 57.763 56.329 -0.790 0.000 1.731 8 c CB -1.190 40.822 42.510 -0.829 0.000 2.042 8 c HN 0.630 nan 8.230 nan 0.000 0.468 9 K N 0.288 120.556 120.400 -0.220 0.000 2.057 9 K HA -0.151 4.163 4.320 -0.010 0.000 0.207 9 K C 2.246 178.786 176.600 -0.100 0.000 1.049 9 K CA 1.584 57.799 56.287 -0.121 0.000 0.931 9 K CB -0.229 32.212 32.500 -0.098 0.000 0.714 9 K HN 0.570 nan 8.250 nan 0.000 0.440 10 K N 0.671 120.977 120.400 -0.157 0.000 2.057 10 K HA -0.144 4.170 4.320 -0.010 0.000 0.207 10 K C 2.154 178.731 176.600 -0.038 0.000 1.049 10 K CA 0.959 57.161 56.287 -0.142 0.000 0.931 10 K CB -0.193 32.119 32.500 -0.314 0.000 0.714 10 K HN 0.011 nan 8.250 nan 0.000 0.440 11 L N 1.015 122.216 121.223 -0.037 0.000 2.027 11 L HA -0.152 4.182 4.340 -0.010 0.000 0.206 11 L C 2.030 178.976 176.870 0.126 0.000 1.074 11 L CA 1.473 56.363 54.840 0.084 0.000 0.745 11 L CB -0.279 41.860 42.059 0.134 0.000 0.898 11 L HN -0.105 nan 8.230 nan 0.000 0.433 12 V N 0.023 119.981 119.914 0.074 0.000 2.407 12 V HA -0.182 3.932 4.120 -0.010 0.000 0.248 12 V C 2.626 178.747 176.094 0.046 0.000 1.055 12 V CA 1.606 63.947 62.300 0.068 0.000 1.049 12 V CB -1.717 30.139 31.823 0.054 0.000 0.662 12 V HN 0.626 nan 8.190 nan 0.000 0.455 13 G N -1.094 107.727 108.800 0.035 0.000 2.446 13 G HA2 -0.362 3.592 3.960 -0.010 0.000 0.217 13 G HA3 -0.362 3.592 3.960 -0.010 0.000 0.217 13 G C 1.536 176.455 174.900 0.031 0.000 1.168 13 G CA 1.320 46.434 45.100 0.024 0.000 0.771 13 G HN 0.536 nan 8.290 nan 0.000 0.551 14 Y N 0.798 121.085 120.300 -0.022 0.000 2.097 14 Y HA -0.128 4.415 4.550 -0.011 0.000 0.282 14 Y C 2.635 178.517 175.900 -0.031 0.000 1.152 14 Y CA 1.511 59.598 58.100 -0.020 0.000 1.136 14 Y CB -0.459 38.003 38.460 0.004 0.000 0.975 14 Y HN 0.101 nan 8.280 nan 0.000 0.498 15 L N 0.598 121.787 121.223 -0.056 0.000 2.042 15 L HA -0.249 4.086 4.340 -0.010 0.000 0.210 15 L C 2.223 179.008 176.870 -0.142 0.000 1.076 15 L CA 2.279 57.052 54.840 -0.111 0.000 0.749 15 L CB -1.219 40.849 42.059 0.015 0.000 0.893 15 L HN 0.274 nan 8.230 nan 0.000 0.432 16 D N -0.247 120.100 120.400 -0.088 0.000 2.106 16 D HA -0.234 4.400 4.640 -0.010 0.000 0.191 16 D C 2.310 178.541 176.300 -0.116 0.000 0.997 16 D CA 1.584 55.539 54.000 -0.074 0.000 0.834 16 D CB 0.029 40.807 40.800 -0.036 0.000 0.956 16 D HN 0.404 nan 8.370 nan 0.000 0.448 17 R N -0.506 119.898 120.500 -0.160 0.000 2.189 17 R HA 0.095 4.429 4.340 -0.010 0.000 0.218 17 R C 1.395 177.557 176.300 -0.230 0.000 1.074 17 R CA 1.465 57.463 56.100 -0.170 0.000 0.991 17 R CB -0.279 29.932 30.300 -0.148 0.000 0.883 17 R HN 0.134 nan 8.270 nan 0.000 0.457 18 N N -0.686 117.808 118.700 -0.343 0.000 2.397 18 N HA 0.124 4.858 4.740 -0.010 0.000 0.190 18 N C -0.889 174.477 175.510 -0.239 0.000 1.099 18 N CA -0.323 52.509 53.050 -0.364 0.000 0.876 18 N CB 0.521 38.603 38.487 -0.675 0.000 1.143 18 N HN -0.013 nan 8.380 nan 0.000 0.468 19 L N 2.237 123.344 121.223 -0.193 0.000 2.305 19 L HA 0.376 4.710 4.340 -0.010 0.000 0.281 19 L C 0.384 177.203 176.870 -0.087 0.000 1.085 19 L CA -0.351 54.418 54.840 -0.118 0.000 0.813 19 L CB -0.034 41.974 42.059 -0.086 0.000 1.157 19 L HN 0.167 nan 8.230 nan 0.000 0.436 20 E N 3.260 123.419 120.200 -0.068 0.000 2.459 20 E HA 0.385 4.729 4.350 -0.010 0.000 0.264 20 E C 0.246 176.822 176.600 -0.041 0.000 1.055 20 E CA 0.322 56.691 56.400 -0.051 0.000 0.957 20 E CB -0.422 29.254 29.700 -0.040 0.000 0.952 20 E HN 0.861 nan 8.360 nan 0.000 0.448 21 K N 1.193 121.571 120.400 -0.035 0.000 2.436 21 K HA 0.271 4.586 4.320 -0.010 0.000 0.275 21 K C 0.712 177.299 176.600 -0.022 0.000 0.999 21 K CA 0.430 56.701 56.287 -0.028 0.000 0.980 21 K CB -0.605 31.879 32.500 -0.026 0.000 0.919 21 K HN 1.015 nan 8.250 nan 0.000 0.484 22 N N 0.172 118.862 118.700 -0.017 0.000 2.740 22 N HA -0.161 4.573 4.740 -0.010 0.000 0.248 22 N C -0.483 175.020 175.510 -0.011 0.000 1.062 22 N CA 0.441 53.484 53.050 -0.012 0.000 0.704 22 N CB -1.179 37.301 38.487 -0.012 0.000 0.968 22 N HN 0.639 nan 8.380 nan 0.000 0.547 23 S N 0.025 115.717 115.700 -0.013 0.000 2.584 23 S HA 0.240 4.705 4.470 -0.010 0.000 0.270 23 S C 1.224 175.820 174.600 -0.005 0.000 1.346 23 S CA -0.217 57.977 58.200 -0.011 0.000 1.018 23 S CB 0.936 64.127 63.200 -0.015 0.000 0.899 23 S HN 0.370 nan 8.310 nan 0.000 0.542 24 T N -0.158 114.394 114.554 -0.004 0.000 2.788 24 T HA 0.306 4.650 4.350 -0.010 0.000 0.287 24 T C 0.994 175.694 174.700 0.001 0.000 1.007 24 T CA -0.619 61.481 62.100 -0.001 0.000 1.005 24 T CB 0.396 69.263 68.868 -0.001 0.000 1.012 24 T HN 0.523 nan 8.240 nan 0.000 0.530 25 K N 0.004 120.405 120.400 0.003 0.000 2.097 25 K HA -0.169 4.146 4.320 -0.010 0.000 0.206 25 K C 2.471 179.073 176.600 0.004 0.000 1.049 25 K CA 1.408 57.697 56.287 0.004 0.000 0.933 25 K CB -0.206 32.296 32.500 0.003 0.000 0.717 25 K HN 0.550 nan 8.250 nan 0.000 0.442 26 Q N 1.351 121.153 119.800 0.003 0.000 2.084 26 Q HA -0.152 4.182 4.340 -0.010 0.000 0.202 26 Q C 1.544 177.547 176.000 0.005 0.000 0.978 26 Q CA 1.651 57.456 55.803 0.004 0.000 0.844 26 Q CB 0.109 28.849 28.738 0.003 0.000 0.898 26 Q HN 0.299 nan 8.270 nan 0.000 0.426 27 E N -0.462 119.740 120.200 0.003 0.000 2.110 27 E HA -0.171 4.173 4.350 -0.010 0.000 0.193 27 E C 1.937 178.540 176.600 0.005 0.000 0.988 27 E CA 1.226 57.627 56.400 0.002 0.000 0.804 27 E CB -0.134 29.563 29.700 -0.004 0.000 0.745 27 E HN 0.412 nan 8.360 nan 0.000 0.458 28 I N 0.622 121.195 120.570 0.006 0.000 2.202 28 I HA -0.237 3.927 4.170 -0.010 0.000 0.242 28 I C 2.394 178.521 176.117 0.018 0.000 1.091 28 I CA 0.410 61.716 61.300 0.011 0.000 1.368 28 I CB -0.143 37.864 38.000 0.011 0.000 1.058 28 I HN 0.138 nan 8.210 nan 0.000 0.410 29 L N 1.362 122.593 121.223 0.013 0.000 2.012 29 L HA -0.212 4.123 4.340 -0.010 0.000 0.210 29 L C 2.562 179.445 176.870 0.022 0.000 1.073 29 L CA 2.293 57.140 54.840 0.012 0.000 0.748 29 L CB -0.955 41.108 42.059 0.006 0.000 0.891 29 L HN 0.217 nan 8.230 nan 0.000 0.431 30 A N -0.665 122.169 122.820 0.023 0.000 1.902 30 A HA -0.103 4.211 4.320 -0.010 0.000 0.217 30 A C 2.443 180.056 177.584 0.049 0.000 1.181 30 A CA 2.012 54.068 52.037 0.032 0.000 0.623 30 A CB -1.198 17.817 19.000 0.025 0.000 0.818 30 A HN 0.601 nan 8.150 nan 0.000 0.443 31 A N -0.415 122.432 122.820 0.045 0.000 1.898 31 A HA -0.007 4.307 4.320 -0.010 0.000 0.216 31 A C 2.174 179.819 177.584 0.102 0.000 1.181 31 A CA 1.391 53.468 52.037 0.066 0.000 0.620 31 A CB -0.603 18.417 19.000 0.034 0.000 0.819 31 A HN 0.463 nan 8.150 nan 0.000 0.442 32 L N -0.398 120.871 121.223 0.077 0.000 2.042 32 L HA -0.221 4.113 4.340 -0.010 0.000 0.210 32 L C 2.256 179.175 176.870 0.081 0.000 1.076 32 L CA 1.713 56.602 54.840 0.080 0.000 0.749 32 L CB -0.471 41.613 42.059 0.041 0.000 0.893 32 L HN 0.490 nan 8.230 nan 0.000 0.432 33 E N -0.595 119.645 120.200 0.065 0.000 2.511 33 E HA -0.116 4.229 4.350 -0.010 0.000 0.196 33 E C 1.481 178.133 176.600 0.088 0.000 1.066 33 E CA 0.327 56.763 56.400 0.060 0.000 0.871 33 E CB 0.242 29.964 29.700 0.038 0.000 0.863 33 E HN 0.469 nan 8.360 nan 0.000 0.520 34 K N -0.533 119.947 120.400 0.134 0.000 2.399 34 K HA 0.089 4.404 4.320 -0.010 0.000 0.196 34 K C 1.998 178.775 176.600 0.296 0.000 1.103 34 K CA 0.331 56.743 56.287 0.209 0.000 0.986 34 K CB 0.634 33.288 32.500 0.255 0.000 0.952 34 K HN 0.049 nan 8.250 nan 0.000 0.541 35 G N 1.107 110.058 108.800 0.251 0.000 2.442 35 G HA2 -0.257 3.698 3.960 -0.010 0.000 0.219 35 G HA3 -0.257 3.698 3.960 -0.010 0.000 0.219 35 G C 1.469 176.441 174.900 0.120 0.000 1.141 35 G CA 0.908 46.164 45.100 0.260 0.000 0.763 35 G HN 0.291 nan 8.290 nan 0.000 0.554 36 c N 0.893 119.552 118.600 0.098 0.000 2.410 36 c HA 0.010 4.574 4.570 -0.010 0.000 0.281 36 c C 3.151 177.220 174.090 -0.035 0.000 1.318 36 c CA 1.154 57.510 56.329 0.045 0.000 1.776 36 c CB -0.807 41.743 42.510 0.068 0.000 1.942 36 c HN 0.380 nan 8.230 nan 0.000 0.508 37 S N -0.078 115.569 115.700 -0.090 0.000 2.607 37 S HA 0.077 4.541 4.470 -0.010 0.000 0.224 37 S C 0.824 175.050 174.600 -0.623 0.000 0.969 37 S CA 0.759 58.762 58.200 -0.329 0.000 0.927 37 S CB -0.273 62.679 63.200 -0.414 0.000 0.772 37 S HN 0.698 nan 8.310 nan 0.000 0.533 38 F N 0.152 119.931 119.950 -0.285 0.000 2.706 38 F HA 0.407 4.927 4.527 -0.011 0.000 0.313 38 F C 0.193 175.750 175.800 -0.405 0.000 1.096 38 F CA -0.542 57.199 58.000 -0.431 0.000 1.219 38 F CB 0.165 38.642 39.000 -0.872 0.000 1.051 38 F HN 0.038 nan 8.300 nan 0.000 0.568 39 L N 1.036 122.169 121.223 -0.149 0.000 2.456 39 L HA 0.382 4.716 4.340 -0.010 0.000 0.257 39 L C -1.916 174.951 176.870 -0.006 0.000 1.162 39 L CA -2.203 52.587 54.840 -0.083 0.000 0.808 39 L CB -0.343 41.682 42.059 -0.056 0.000 1.136 39 L HN -0.209 nan 8.230 nan 0.000 0.466 40 P HA -0.013 nan 4.420 nan 0.000 0.264 40 P C 0.075 177.461 177.300 0.144 0.000 1.183 40 P CA 0.057 63.228 63.100 0.118 0.000 0.763 40 P CB 0.454 32.278 31.700 0.206 0.000 0.807 41 D N 3.880 124.317 120.400 0.062 0.000 2.158 41 D HA -0.145 4.489 4.640 -0.010 0.000 0.197 41 D C -0.742 175.575 176.300 0.027 0.000 0.995 41 D CA 1.673 55.688 54.000 0.026 0.000 0.846 41 D CB -1.410 39.387 40.800 -0.006 0.000 0.941 41 D HN 0.340 nan 8.370 nan 0.000 0.456 42 P HA -0.120 nan 4.420 nan 0.000 0.221 42 P C 0.552 177.748 177.300 -0.173 0.000 1.145 42 P CA 0.975 64.014 63.100 -0.103 0.000 0.795 42 P CB -0.151 31.444 31.700 -0.175 0.000 0.775 43 Y N -1.236 119.062 120.300 -0.004 0.000 2.511 43 Y HA 0.003 4.547 4.550 -0.010 0.000 0.279 43 Y C 2.579 178.492 175.900 0.022 0.000 1.157 43 Y CA 0.277 58.383 58.100 0.010 0.000 1.300 43 Y CB -0.460 38.001 38.460 0.002 0.000 1.052 43 Y HN -0.047 nan 8.280 nan 0.000 0.529 44 Q N 1.145 121.019 119.800 0.123 0.000 2.014 44 Q HA -0.211 4.123 4.340 -0.010 0.000 0.207 44 Q C 1.926 177.977 176.000 0.085 0.000 0.993 44 Q CA 2.042 57.893 55.803 0.079 0.000 0.850 44 Q CB 0.041 28.793 28.738 0.024 0.000 0.916 44 Q HN 0.021 nan 8.270 nan 0.000 0.417 45 K N 0.172 120.613 120.400 0.069 0.000 2.211 45 K HA -0.155 4.159 4.320 -0.010 0.000 0.203 45 K C 2.014 178.692 176.600 0.130 0.000 1.050 45 K CA 1.389 57.722 56.287 0.077 0.000 0.945 45 K CB -0.228 32.302 32.500 0.051 0.000 0.732 45 K HN 0.520 nan 8.250 nan 0.000 0.451 46 Q N 0.419 120.313 119.800 0.157 0.000 2.079 46 Q HA -0.153 4.181 4.340 -0.010 0.000 0.200 46 Q C 2.318 178.512 176.000 0.323 0.000 0.974 46 Q CA 1.478 57.437 55.803 0.261 0.000 0.840 46 Q CB -0.171 28.701 28.738 0.222 0.000 0.898 46 Q HN 0.323 nan 8.270 nan 0.000 0.430 47 c N 1.214 119.967 118.600 0.255 0.000 2.413 47 c HA -0.162 4.402 4.570 -0.010 0.000 0.276 47 c C 2.124 176.337 174.090 0.204 0.000 1.248 47 c CA 1.349 57.825 56.329 0.245 0.000 1.742 47 c CB -0.990 41.628 42.510 0.180 0.000 2.017 47 c HN 0.614 nan 8.230 nan 0.000 0.481 48 D N -0.309 120.175 120.400 0.140 0.000 2.104 48 D HA -0.195 4.439 4.640 -0.010 0.000 0.194 48 D C 2.144 178.487 176.300 0.071 0.000 0.994 48 D CA 1.553 55.605 54.000 0.087 0.000 0.830 48 D CB -0.691 40.148 40.800 0.066 0.000 0.959 48 D HN 0.721 nan 8.370 nan 0.000 0.452 49 Q N -0.537 119.336 119.800 0.121 0.000 2.050 49 Q HA -0.178 4.156 4.340 -0.010 0.000 0.202 49 Q C 2.222 178.199 176.000 -0.038 0.000 0.980 49 Q CA 0.980 56.852 55.803 0.115 0.000 0.840 49 Q CB -0.277 28.623 28.738 0.271 0.000 0.898 49 Q HN 0.233 nan 8.270 nan 0.000 0.424 50 F N 0.674 120.443 119.950 -0.301 0.000 2.065 50 F HA -0.268 4.257 4.527 -0.003 0.000 0.298 50 F C 1.899 177.562 175.800 -0.228 0.000 1.112 50 F CA 1.748 59.351 58.000 -0.662 0.000 1.212 50 F CB -0.655 38.011 39.000 -0.557 0.000 0.975 50 F HN -0.065 nan 8.300 nan 0.000 0.476 51 V N 0.737 120.425 119.914 -0.376 0.000 2.343 51 V HA -0.295 3.819 4.120 -0.010 0.000 0.247 51 V C 2.815 178.757 176.094 -0.254 0.000 1.051 51 V CA 1.812 63.892 62.300 -0.366 0.000 1.036 51 V CB -1.688 30.073 31.823 -0.102 0.000 0.654 51 V HN 0.544 nan 8.190 nan 0.000 0.451 52 A N -0.616 122.111 122.820 -0.154 0.000 1.908 52 A HA -0.294 4.020 4.320 -0.010 0.000 0.218 52 A C 2.286 179.784 177.584 -0.144 0.000 1.181 52 A CA 2.181 54.153 52.037 -0.109 0.000 0.627 52 A CB -0.464 18.505 19.000 -0.052 0.000 0.818 52 A HN 0.618 nan 8.150 nan 0.000 0.445 53 E N -2.483 117.607 120.200 -0.185 0.000 2.230 53 E HA -0.074 4.270 4.350 -0.010 0.000 0.192 53 E C 0.652 177.023 176.600 -0.381 0.000 0.987 53 E CA 0.617 56.881 56.400 -0.227 0.000 0.841 53 E CB 0.047 29.643 29.700 -0.173 0.000 0.783 53 E HN 0.759 nan 8.360 nan 0.000 0.481 54 Y N -0.418 119.611 120.300 -0.452 0.000 2.500 54 Y HA 0.214 4.760 4.550 -0.006 0.000 0.246 54 Y C 1.608 177.308 175.900 -0.334 0.000 1.146 54 Y CA -0.282 57.562 58.100 -0.428 0.000 1.230 54 Y CB 0.553 38.596 38.460 -0.696 0.000 1.214 54 Y HN 0.014 nan 8.280 nan 0.000 0.526 55 E N 1.054 121.151 120.200 -0.172 0.000 2.070 55 E HA -0.216 4.128 4.350 -0.010 0.000 0.197 55 E C -0.790 175.767 176.600 -0.072 0.000 1.004 55 E CA 1.844 58.170 56.400 -0.122 0.000 0.805 55 E CB -0.547 29.092 29.700 -0.102 0.000 0.744 55 E HN 0.320 nan 8.360 nan 0.000 0.451 56 P HA -0.172 nan 4.420 nan 0.000 0.215 56 P C 1.675 178.959 177.300 -0.025 0.000 1.157 56 P CA 1.893 64.966 63.100 -0.045 0.000 0.868 56 P CB -0.216 31.452 31.700 -0.054 0.000 0.788 57 V N -3.027 116.874 119.914 -0.021 0.000 2.515 57 V HA -0.198 3.916 4.120 -0.010 0.000 0.250 57 V C 2.242 178.356 176.094 0.034 0.000 1.058 57 V CA 1.532 63.842 62.300 0.017 0.000 1.064 57 V CB -1.892 29.958 31.823 0.045 0.000 0.675 57 V HN -0.024 nan 8.190 nan 0.000 0.461 58 L N -0.394 120.843 121.223 0.023 0.000 2.017 58 L HA -0.106 4.228 4.340 -0.010 0.000 0.208 58 L C 2.637 179.521 176.870 0.024 0.000 1.073 58 L CA 2.094 56.949 54.840 0.026 0.000 0.745 58 L CB -0.479 41.573 42.059 -0.011 0.000 0.894 58 L HN 0.230 nan 8.230 nan 0.000 0.432 59 I N -0.668 119.907 120.570 0.008 0.000 2.226 59 I HA -0.266 3.899 4.170 -0.010 0.000 0.245 59 I C 2.600 178.728 176.117 0.018 0.000 1.100 59 I CA 1.152 62.458 61.300 0.010 0.000 1.374 59 I CB -0.268 37.732 38.000 -0.000 0.000 1.057 59 I HN 0.247 nan 8.210 nan 0.000 0.413 60 E N 0.300 120.510 120.200 0.018 0.000 2.072 60 E HA -0.200 4.145 4.350 -0.010 0.000 0.191 60 E C 2.249 178.872 176.600 0.038 0.000 0.985 60 E CA 1.309 57.724 56.400 0.023 0.000 0.801 60 E CB -0.221 29.491 29.700 0.019 0.000 0.750 60 E HN 0.548 nan 8.360 nan 0.000 0.452 61 I N 0.351 120.950 120.570 0.049 0.000 2.406 61 I HA -0.162 4.002 4.170 -0.010 0.000 0.249 61 I C 2.104 178.265 176.117 0.073 0.000 1.122 61 I CA 0.466 61.810 61.300 0.073 0.000 1.431 61 I CB 0.121 38.171 38.000 0.084 0.000 1.087 61 I HN 0.020 nan 8.210 nan 0.000 0.424 62 L N 0.361 121.619 121.223 0.058 0.000 2.265 62 L HA -0.149 4.185 4.340 -0.010 0.000 0.215 62 L C 2.470 179.362 176.870 0.037 0.000 1.117 62 L CA 0.996 55.867 54.840 0.051 0.000 0.782 62 L CB -0.617 41.467 42.059 0.043 0.000 0.914 62 L HN 0.301 nan 8.230 nan 0.000 0.441 63 V N -3.320 116.613 119.914 0.031 0.000 2.626 63 V HA -0.176 3.939 4.120 -0.010 0.000 0.252 63 V C 1.876 177.984 176.094 0.024 0.000 1.067 63 V CA 1.463 63.776 62.300 0.022 0.000 1.081 63 V CB -0.577 31.256 31.823 0.017 0.000 0.686 63 V HN 0.484 nan 8.190 nan 0.000 0.468 64 E N 0.347 120.570 120.200 0.038 0.000 2.140 64 E HA 0.341 4.685 4.350 -0.010 0.000 0.191 64 E C 0.459 177.079 176.600 0.034 0.000 0.973 64 E CA 0.961 57.383 56.400 0.037 0.000 0.829 64 E CB 0.949 30.682 29.700 0.056 0.000 0.781 64 E HN 0.454 nan 8.360 nan 0.000 0.466 65 V N 0.558 120.508 119.914 0.060 0.000 2.924 65 V HA 0.167 4.281 4.120 -0.010 0.000 0.300 65 V C -0.967 175.178 176.094 0.085 0.000 1.227 65 V CA -0.557 61.781 62.300 0.064 0.000 0.954 65 V CB 1.973 33.849 31.823 0.089 0.000 1.055 65 V HN 0.096 nan 8.190 nan 0.000 0.429 66 M N 2.831 122.466 119.600 0.059 0.000 2.347 66 M HA 0.274 4.749 4.480 -0.010 0.000 0.302 66 M C 0.230 176.567 176.300 0.062 0.000 1.051 66 M CA -0.031 55.300 55.300 0.053 0.000 0.988 66 M CB 0.097 32.709 32.600 0.019 0.000 1.475 66 M HN 0.882 nan 8.290 nan 0.000 0.530 67 D N 2.136 122.588 120.400 0.088 0.000 2.382 67 D HA 0.050 4.684 4.640 -0.010 0.000 0.259 67 D C -1.723 174.641 176.300 0.107 0.000 1.224 67 D CA -1.130 52.925 54.000 0.092 0.000 0.894 67 D CB 1.496 42.361 40.800 0.108 0.000 1.127 67 D HN -0.027 nan 8.370 nan 0.000 0.487 68 P HA -0.152 nan 4.420 nan 0.000 0.215 68 P C 1.150 178.470 177.300 0.033 0.000 1.157 68 P CA 0.967 64.089 63.100 0.037 0.000 0.868 68 P CB 0.194 31.900 31.700 0.010 0.000 0.788 69 S N -1.321 114.407 115.700 0.047 0.000 2.368 69 S HA -0.171 4.294 4.470 -0.010 0.000 0.225 69 S C 1.686 176.317 174.600 0.051 0.000 1.030 69 S CA 1.134 59.357 58.200 0.038 0.000 0.999 69 S CB -1.202 62.028 63.200 0.051 0.000 0.844 69 S HN 0.113 nan 8.310 nan 0.000 0.459 70 F N 2.397 122.347 119.950 0.001 0.000 2.084 70 F HA -0.098 4.423 4.527 -0.010 0.000 0.296 70 F C 2.208 178.018 175.800 0.017 0.000 1.111 70 F CA 0.993 58.998 58.000 0.009 0.000 1.224 70 F CB -0.649 38.356 39.000 0.008 0.000 0.991 70 F HN -0.059 nan 8.300 nan 0.000 0.471 71 V N -0.264 119.664 119.914 0.025 0.000 2.282 71 V HA -0.403 3.711 4.120 -0.010 0.000 0.249 71 V C 2.613 178.638 176.094 -0.116 0.000 1.057 71 V CA 2.087 64.367 62.300 -0.034 0.000 1.032 71 V CB -1.101 30.770 31.823 0.080 0.000 0.645 71 V HN 0.601 nan 8.190 nan 0.000 0.447 72 c N -0.800 117.748 118.600 -0.086 0.000 2.440 72 c HA -0.068 4.496 4.570 -0.010 0.000 0.278 72 c C 2.585 176.606 174.090 -0.115 0.000 1.295 72 c CA 0.785 57.059 56.329 -0.091 0.000 1.738 72 c CB -1.014 41.434 42.510 -0.104 0.000 1.987 72 c HN 0.626 nan 8.230 nan 0.000 0.492 73 L N 2.023 123.143 121.223 -0.171 0.000 1.976 73 L HA -0.124 4.210 4.340 -0.010 0.000 0.209 73 L C 2.503 179.238 176.870 -0.225 0.000 1.071 73 L CA 2.251 56.980 54.840 -0.185 0.000 0.746 73 L CB -0.850 41.084 42.059 -0.209 0.000 0.890 73 L HN 0.202 nan 8.230 nan 0.000 0.432 74 K N 0.238 120.377 120.400 -0.434 0.000 2.074 74 K HA -0.187 4.127 4.320 -0.010 0.000 0.209 74 K C 1.991 178.519 176.600 -0.120 0.000 1.048 74 K CA 2.296 58.366 56.287 -0.362 0.000 0.926 74 K CB -0.635 31.520 32.500 -0.575 0.000 0.713 74 K HN 0.671 nan 8.250 nan 0.000 0.444 75 I N -3.316 117.221 120.570 -0.055 0.000 3.444 75 I HA 0.218 4.382 4.170 -0.010 0.000 0.287 75 I C 0.977 177.205 176.117 0.185 0.000 1.302 75 I CA 0.748 62.102 61.300 0.091 0.000 1.368 75 I CB -0.328 37.773 38.000 0.168 0.000 1.048 75 I HN 0.323 nan 8.210 nan 0.000 0.487 76 G N 1.176 110.035 108.800 0.098 0.000 2.136 76 G HA2 -0.293 3.662 3.960 -0.010 0.000 0.242 76 G HA3 -0.293 3.662 3.960 -0.010 0.000 0.242 76 G C 0.914 175.925 174.900 0.184 0.000 0.989 76 G CA 0.309 45.490 45.100 0.135 0.000 0.682 76 G HN 0.737 nan 8.290 nan 0.000 0.522 77 A N -1.214 121.664 122.820 0.097 0.000 2.119 77 A HA 0.397 4.711 4.320 -0.010 0.000 0.216 77 A C 1.334 178.927 177.584 0.016 0.000 1.152 77 A CA 1.591 53.643 52.037 0.025 0.000 0.708 77 A CB 0.060 18.941 19.000 -0.199 0.000 0.805 77 A HN 1.067 nan 8.150 nan 0.000 0.460 78 c N 1.320 119.918 118.600 -0.003 0.000 2.816 78 c HA 0.457 5.021 4.570 -0.010 0.000 0.255 78 c C -2.139 171.950 174.090 -0.001 0.000 1.141 78 c CA -1.543 54.777 56.329 -0.014 0.000 1.554 78 c CB -0.438 42.048 42.510 -0.041 0.000 1.778 78 c HN 0.404 nan 8.230 nan 0.000 0.429 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.109 63.100 0.015 0.000 0.800 79 P CB 0.000 31.714 31.700 0.024 0.000 0.726