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 1loj_1_K DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SR 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 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.512 175.510 0.003 0.000 0.000 10 N CA 0.000 53.052 53.050 0.003 0.000 0.000 10 N CB 0.000 38.489 38.487 0.004 0.000 0.000 11 V N 2.167 122.083 119.914 0.004 0.000 2.407 11 V HA 0.411 4.531 4.120 0.000 0.000 0.291 11 V C -0.055 176.042 176.094 0.005 0.000 1.018 11 V CA -0.501 61.801 62.300 0.003 0.000 0.842 11 V CB 1.068 32.892 31.823 0.002 0.000 0.996 11 V HN 0.500 nan 8.190 nan 0.000 0.426 12 Q N 4.763 124.566 119.800 0.006 0.000 2.295 12 Q HA 0.298 4.638 4.340 0.000 0.000 0.259 12 Q C 0.126 176.130 176.000 0.007 0.000 0.976 12 Q CA -0.532 55.277 55.803 0.009 0.000 0.923 12 Q CB 0.631 29.376 28.738 0.011 0.000 1.185 12 Q HN 0.568 nan 8.270 nan 0.000 0.410 13 R N 4.339 124.845 120.500 0.010 0.000 2.734 13 R HA 0.017 4.357 4.340 0.000 0.000 0.266 13 R C -1.786 174.515 176.300 0.001 0.000 1.044 13 R CA -1.444 54.660 56.100 0.007 0.000 1.128 13 R CB -0.377 29.930 30.300 0.012 0.000 1.010 13 R HN 0.642 nan 8.270 nan 0.000 0.461 14 P HA -0.189 nan 4.420 nan 0.000 0.214 14 P C 1.330 178.596 177.300 -0.056 0.000 1.169 14 P CA 1.086 64.168 63.100 -0.029 0.000 0.908 14 P CB 0.132 31.816 31.700 -0.027 0.000 0.791 15 L N -0.676 120.524 121.223 -0.038 0.000 2.191 15 L HA -0.142 4.198 4.340 0.000 0.000 0.212 15 L C 1.586 178.484 176.870 0.047 0.000 1.103 15 L CA 1.990 56.802 54.840 -0.046 0.000 0.769 15 L CB -1.543 40.538 42.059 0.037 0.000 0.908 15 L HN 0.052 nan 8.230 nan 0.000 0.438 16 D N -0.346 120.092 120.400 0.063 0.000 2.183 16 D HA -0.012 4.628 4.640 0.000 0.000 0.205 16 D C 2.223 178.567 176.300 0.074 0.000 0.962 16 D CA 1.133 55.194 54.000 0.102 0.000 0.849 16 D CB 0.233 41.072 40.800 0.065 0.000 0.978 16 D HN 0.191 nan 8.370 nan 0.000 0.488 17 A N 0.857 123.689 122.820 0.020 0.000 2.019 17 A HA -0.115 4.205 4.320 0.000 0.000 0.219 17 A C 2.041 179.616 177.584 -0.014 0.000 1.164 17 A CA 0.698 52.738 52.037 0.005 0.000 0.644 17 A CB -0.484 18.509 19.000 -0.012 0.000 0.805 17 A HN 0.217 nan 8.150 nan 0.000 0.449 18 L N 0.200 121.372 121.223 -0.085 0.000 2.201 18 L HA 0.021 4.361 4.340 0.000 0.000 0.212 18 L C 2.242 179.111 176.870 -0.002 0.000 1.105 18 L CA 1.940 56.651 54.840 -0.215 0.000 0.775 18 L CB -1.096 40.537 42.059 -0.711 0.000 0.913 18 L HN 0.280 nan 8.230 nan 0.000 0.440 19 G N -0.625 108.309 108.800 0.224 0.000 2.470 19 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 19 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 19 G C 1.377 176.381 174.900 0.173 0.000 1.121 19 G CA 0.683 45.995 45.100 0.354 0.000 0.766 19 G HN 0.466 nan 8.290 nan 0.000 0.553 20 N N 0.760 119.520 118.700 0.100 0.000 2.381 20 N HA -0.046 4.694 4.740 0.000 0.000 0.182 20 N C 1.844 177.389 175.510 0.058 0.000 1.025 20 N CA 0.826 53.913 53.050 0.062 0.000 0.888 20 N CB 0.006 38.515 38.487 0.036 0.000 0.965 20 N HN 0.186 nan 8.380 nan 0.000 0.438 21 S N 0.184 115.925 115.700 0.068 0.000 2.577 21 S HA 0.243 4.713 4.470 0.000 0.000 0.219 21 S C 0.684 175.336 174.600 0.085 0.000 0.962 21 S CA -0.341 57.895 58.200 0.060 0.000 0.921 21 S CB 0.399 63.621 63.200 0.038 0.000 0.789 21 S HN 0.206 nan 8.310 nan 0.000 0.497 22 L N 2.497 123.790 121.223 0.117 0.000 2.525 22 L HA 0.070 4.410 4.340 0.000 0.000 0.278 22 L C 0.486 177.395 176.870 0.065 0.000 1.218 22 L CA 0.266 55.172 54.840 0.110 0.000 0.878 22 L CB -0.144 41.973 42.059 0.097 0.000 1.127 22 L HN 0.391 nan 8.230 nan 0.000 0.492 23 N N 0.287 119.020 118.700 0.056 0.000 2.782 23 N HA -0.180 4.560 4.740 0.000 0.000 0.251 23 N C -0.771 174.762 175.510 0.037 0.000 1.101 23 N CA 0.624 53.698 53.050 0.039 0.000 0.764 23 N CB -0.661 37.844 38.487 0.029 0.000 1.122 23 N HN 0.524 nan 8.380 nan 0.000 0.561 24 S N -0.054 115.672 115.700 0.044 0.000 2.566 24 S HA 0.575 5.045 4.470 0.000 0.000 0.298 24 S C -2.490 172.134 174.600 0.040 0.000 1.083 24 S CA -1.097 57.126 58.200 0.038 0.000 0.978 24 S CB 2.250 65.472 63.200 0.037 0.000 1.073 24 S HN -0.031 nan 8.310 nan 0.000 0.491 25 P HA 0.292 nan 4.420 nan 0.000 0.276 25 P C -0.779 176.547 177.300 0.044 0.000 1.230 25 P CA -0.223 62.901 63.100 0.040 0.000 0.776 25 P CB 0.637 32.358 31.700 0.034 0.000 0.888 26 V N 1.130 121.076 119.914 0.052 0.000 3.160 26 V HA 0.647 4.767 4.120 0.000 0.000 0.310 26 V C -0.596 175.541 176.094 0.072 0.000 1.181 26 V CA -1.240 61.095 62.300 0.058 0.000 1.047 26 V CB 2.161 34.015 31.823 0.053 0.000 1.068 26 V HN 0.279 nan 8.190 nan 0.000 0.441 27 I N 2.679 123.302 120.570 0.088 0.000 2.436 27 I HA 0.527 4.697 4.170 0.000 0.000 0.289 27 I C -1.114 175.056 176.117 0.088 0.000 1.010 27 I CA -0.555 60.805 61.300 0.100 0.000 1.098 27 I CB 1.890 39.967 38.000 0.128 0.000 1.266 27 I HN 0.423 nan 8.210 nan 0.000 0.434 28 I N 5.786 126.392 120.570 0.061 0.000 2.389 28 I HA 0.361 4.531 4.170 0.000 0.000 0.288 28 I C -0.139 175.927 176.117 -0.086 0.000 0.999 28 I CA -0.994 60.301 61.300 -0.009 0.000 1.129 28 I CB 1.269 39.291 38.000 0.038 0.000 1.288 28 I HN 0.433 nan 8.210 nan 0.000 0.444 29 K N 7.020 127.189 120.400 -0.385 0.000 2.240 29 K HA 0.642 4.962 4.320 0.000 0.000 0.271 29 K C -0.974 175.473 176.600 -0.255 0.000 1.018 29 K CA -0.232 55.794 56.287 -0.435 0.000 0.874 29 K CB 0.838 32.718 32.500 -1.032 0.000 1.098 29 K HN 0.534 nan 8.250 nan 0.000 0.458 30 L N 3.142 124.317 121.223 -0.080 0.000 2.358 30 L HA 0.474 4.814 4.340 0.000 0.000 0.268 30 L C 0.325 177.177 176.870 -0.031 0.000 1.032 30 L CA -1.247 53.576 54.840 -0.028 0.000 0.805 30 L CB 1.172 43.270 42.059 0.066 0.000 1.253 30 L HN 0.530 nan 8.230 nan 0.000 0.452 31 K N 0.380 120.770 120.400 -0.016 0.000 2.382 31 K HA 0.290 4.610 4.320 0.000 0.000 0.275 31 K C 0.749 177.351 176.600 0.003 0.000 1.009 31 K CA 0.778 57.061 56.287 -0.007 0.000 0.970 31 K CB 0.467 32.965 32.500 -0.003 0.000 0.934 31 K HN 0.888 nan 8.250 nan 0.000 0.479 32 G N 2.244 111.045 108.800 0.002 0.000 2.157 32 G HA2 -0.249 3.711 3.960 0.000 0.000 0.239 32 G HA3 -0.249 3.711 3.960 0.000 0.000 0.239 32 G C -0.020 174.880 174.900 -0.000 0.000 0.982 32 G CA 0.074 45.177 45.100 0.005 0.000 0.650 32 G HN 0.831 nan 8.290 nan 0.000 0.527 33 D N -1.782 118.614 120.400 -0.007 0.000 2.978 33 D HA -0.178 4.462 4.640 0.000 0.000 0.205 33 D C 0.877 177.157 176.300 -0.034 0.000 1.093 33 D CA 1.936 55.925 54.000 -0.018 0.000 1.006 33 D CB -0.766 40.026 40.800 -0.012 0.000 1.116 33 D HN 1.014 nan 8.370 nan 0.000 0.419 34 R N 1.085 121.573 120.500 -0.019 0.000 2.694 34 R HA 0.327 4.667 4.340 0.000 0.000 0.268 34 R C 0.141 176.397 176.300 -0.074 0.000 1.061 34 R CA 0.302 56.372 56.100 -0.050 0.000 1.133 34 R CB 0.681 31.012 30.300 0.053 0.000 1.020 34 R HN 0.168 nan 8.270 nan 0.000 0.475 35 E N 2.154 122.209 120.200 -0.242 0.000 2.340 35 E HA 0.382 4.732 4.350 0.000 0.000 0.273 35 E C -1.635 174.663 176.600 -0.503 0.000 0.891 35 E CA -0.719 55.562 56.400 -0.199 0.000 0.757 35 E CB 1.008 30.625 29.700 -0.137 0.000 1.231 35 E HN 0.402 nan 8.360 nan 0.000 0.439 36 F N 1.395 121.319 119.950 -0.042 0.000 2.601 36 F HA 0.515 5.042 4.527 0.000 0.000 0.309 36 F C -0.397 175.395 175.800 -0.013 0.000 1.089 36 F CA -0.805 57.180 58.000 -0.024 0.000 0.940 36 F CB 1.943 40.928 39.000 -0.024 0.000 1.273 36 F HN 0.412 nan 8.300 nan 0.000 0.450 37 R N 1.161 121.763 120.500 0.170 0.000 2.744 37 R HA 0.992 5.332 4.340 0.000 0.000 0.279 37 R C -0.837 175.530 176.300 0.111 0.000 0.977 37 R CA -1.080 55.085 56.100 0.109 0.000 0.906 37 R CB 2.381 32.717 30.300 0.059 0.000 1.197 37 R HN 0.907 nan 8.270 nan 0.000 0.463 38 G N 0.527 109.378 108.800 0.085 0.000 2.340 38 G HA2 0.322 4.282 3.960 0.000 0.000 0.299 38 G HA3 0.322 4.282 3.960 0.000 0.000 0.299 38 G C -1.790 173.143 174.900 0.056 0.000 1.291 38 G CA -0.716 44.427 45.100 0.070 0.000 0.841 38 G HN 0.378 nan 8.290 nan 0.000 0.500 39 V N 0.946 120.889 119.914 0.048 0.000 2.383 39 V HA 0.405 4.525 4.120 0.000 0.000 0.275 39 V C 0.260 176.382 176.094 0.048 0.000 1.036 39 V CA -0.543 61.783 62.300 0.044 0.000 0.889 39 V CB 1.168 33.013 31.823 0.036 0.000 0.985 39 V HN 0.687 nan 8.190 nan 0.000 0.459 40 L N 7.424 128.681 121.223 0.057 0.000 2.530 40 L HA 0.238 4.578 4.340 0.000 0.000 0.273 40 L C 1.195 178.111 176.870 0.078 0.000 1.141 40 L CA 0.737 55.622 54.840 0.075 0.000 0.905 40 L CB 0.213 42.329 42.059 0.094 0.000 1.202 40 L HN 0.495 nan 8.230 nan 0.000 0.473 41 K N 2.286 122.726 120.400 0.066 0.000 2.244 41 K HA 0.271 4.591 4.320 0.000 0.000 0.200 41 K C 0.337 176.958 176.600 0.035 0.000 1.052 41 K CA 0.890 57.203 56.287 0.043 0.000 0.980 41 K CB 0.081 32.595 32.500 0.023 0.000 0.838 41 K HN 0.772 nan 8.250 nan 0.000 0.481 42 S N -0.694 115.044 115.700 0.063 0.000 2.627 42 S HA 0.653 5.123 4.470 0.000 0.000 0.268 42 S C -1.113 173.564 174.600 0.130 0.000 1.130 42 S CA -1.129 57.068 58.200 -0.004 0.000 0.819 42 S CB 0.997 64.151 63.200 -0.076 0.000 1.100 42 S HN 0.143 nan 8.310 nan 0.000 0.465 43 F N -0.925 119.020 119.950 -0.009 0.000 2.817 43 F HA 0.884 5.411 4.527 0.000 0.000 0.317 43 F C -1.607 174.185 175.800 -0.014 0.000 1.168 43 F CA -0.743 57.252 58.000 -0.009 0.000 0.911 43 F CB 0.269 39.266 39.000 -0.004 0.000 1.337 43 F HN 0.831 nan 8.300 nan 0.000 0.464 44 D N -0.026 120.536 120.400 0.270 0.000 2.714 44 D HA 0.371 5.011 4.640 0.000 0.000 0.278 44 D C 0.327 176.736 176.300 0.181 0.000 1.102 44 D CA -0.788 53.280 54.000 0.113 0.000 1.108 44 D CB 0.803 41.608 40.800 0.009 0.000 1.444 44 D HN 0.635 nan 8.370 nan 0.000 0.568 45 L N -0.549 120.674 121.223 -0.001 0.000 2.362 45 L HA -0.085 4.255 4.340 0.000 0.000 0.219 45 L C 1.387 178.234 176.870 -0.038 0.000 1.134 45 L CA 0.834 55.653 54.840 -0.036 0.000 0.807 45 L CB -0.579 41.402 42.059 -0.130 0.000 0.927 45 L HN 0.387 nan 8.230 nan 0.000 0.447 46 H N -0.719 118.391 119.070 0.065 0.000 2.539 46 H HA 0.086 4.642 4.556 0.000 0.000 0.267 46 H C 1.536 176.886 175.328 0.036 0.000 0.982 46 H CA 0.176 56.247 56.048 0.039 0.000 1.146 46 H CB 0.352 30.130 29.762 0.027 0.000 1.382 46 H HN 0.213 nan 8.280 nan 0.000 0.577 47 M N 0.072 119.767 119.600 0.158 0.000 2.976 47 M HA -0.217 4.263 4.480 0.000 0.000 0.209 47 M C -0.952 175.406 176.300 0.097 0.000 0.579 47 M CA 0.098 55.453 55.300 0.092 0.000 0.783 47 M CB -0.731 31.888 32.600 0.033 0.000 2.807 47 M HN 0.118 nan 8.290 nan 0.000 0.362 48 N N 1.993 120.774 118.700 0.135 0.000 2.479 48 N HA 0.654 5.394 4.740 0.000 0.000 0.257 48 N C -0.317 175.256 175.510 0.105 0.000 1.232 48 N CA 0.533 53.637 53.050 0.090 0.000 0.920 48 N CB 0.644 39.188 38.487 0.094 0.000 1.105 48 N HN 0.509 nan 8.380 nan 0.000 0.444 49 L N -2.258 118.999 121.223 0.058 0.000 2.491 49 L HA 0.747 5.087 4.340 0.000 0.000 0.254 49 L C -1.019 175.868 176.870 0.029 0.000 1.048 49 L CA -1.081 53.809 54.840 0.082 0.000 0.855 49 L CB 1.440 43.556 42.059 0.095 0.000 1.466 49 L HN 0.068 nan 8.230 nan 0.000 0.409 50 V N 2.064 122.003 119.914 0.042 0.000 2.444 50 V HA 0.578 4.698 4.120 0.000 0.000 0.294 50 V C -0.290 175.815 176.094 0.020 0.000 1.022 50 V CA -0.281 62.027 62.300 0.012 0.000 0.850 50 V CB 1.492 33.321 31.823 0.010 0.000 0.992 50 V HN 0.616 nan 8.190 nan 0.000 0.426 51 L N 4.449 125.672 121.223 0.001 0.000 2.334 51 L HA 0.600 4.940 4.340 0.000 0.000 0.276 51 L C -0.015 176.866 176.870 0.018 0.000 1.014 51 L CA -0.442 54.407 54.840 0.016 0.000 0.815 51 L CB 1.888 43.956 42.059 0.015 0.000 1.268 51 L HN 0.577 nan 8.230 nan 0.000 0.428 52 N N 0.694 119.410 118.700 0.027 0.000 2.443 52 N HA 0.212 4.952 4.740 0.000 0.000 0.293 52 N C -0.974 174.557 175.510 0.035 0.000 1.159 52 N CA -0.753 52.313 53.050 0.026 0.000 0.904 52 N CB 1.020 39.521 38.487 0.023 0.000 1.214 52 N HN 0.620 nan 8.380 nan 0.000 0.513 53 D N -0.298 120.122 120.400 0.033 0.000 2.708 53 D HA -0.180 4.460 4.640 0.000 0.000 0.236 53 D C -0.571 175.762 176.300 0.054 0.000 1.146 53 D CA 0.486 54.509 54.000 0.038 0.000 0.662 53 D CB -1.268 39.551 40.800 0.033 0.000 1.059 53 D HN 0.539 nan 8.370 nan 0.000 0.428 54 A N 0.552 123.413 122.820 0.068 0.000 2.401 54 A HA 0.485 4.805 4.320 0.000 0.000 0.259 54 A C 0.504 178.165 177.584 0.129 0.000 1.103 54 A CA -0.070 52.035 52.037 0.113 0.000 0.789 54 A CB 0.843 19.918 19.000 0.124 0.000 1.035 54 A HN 0.161 nan 8.150 nan 0.000 0.491 55 E N 1.272 121.556 120.200 0.139 0.000 2.272 55 E HA 0.300 4.650 4.350 0.000 0.000 0.269 55 E C -1.111 175.491 176.600 0.003 0.000 0.877 55 E CA -0.612 55.831 56.400 0.072 0.000 0.755 55 E CB 2.305 32.020 29.700 0.025 0.000 1.192 55 E HN 0.773 nan 8.360 nan 0.000 0.422 56 E N 3.139 123.257 120.200 -0.136 0.000 2.259 56 E HA 0.248 4.598 4.350 0.000 0.000 0.281 56 E C -1.086 175.318 176.600 -0.326 0.000 1.027 56 E CA -0.599 55.482 56.400 -0.532 0.000 0.838 56 E CB 0.651 30.010 29.700 -0.568 0.000 1.066 56 E HN 0.230 nan 8.360 nan 0.000 0.401 57 L N 3.569 124.585 121.223 -0.344 0.000 2.344 57 L HA 0.440 4.780 4.340 0.000 0.000 0.272 57 L C -0.100 176.662 176.870 -0.180 0.000 1.035 57 L CA -0.302 54.423 54.840 -0.192 0.000 0.807 57 L CB 1.512 43.494 42.059 -0.128 0.000 1.237 57 L HN 0.491 nan 8.230 nan 0.000 0.442 58 E N 2.114 122.246 120.200 -0.113 0.000 2.432 58 E HA 0.174 4.524 4.350 0.000 0.000 0.272 58 E C -1.508 175.059 176.600 -0.055 0.000 0.937 58 E CA -0.381 55.968 56.400 -0.085 0.000 0.812 58 E CB 0.917 30.570 29.700 -0.079 0.000 1.377 58 E HN 0.630 nan 8.360 nan 0.000 0.399 59 D N 2.495 122.869 120.400 -0.043 0.000 2.735 59 D HA -0.205 4.435 4.640 0.000 0.000 0.235 59 D C 0.819 177.105 176.300 -0.024 0.000 1.175 59 D CA 1.392 55.376 54.000 -0.026 0.000 0.683 59 D CB -1.350 39.437 40.800 -0.022 0.000 1.008 59 D HN 0.916 nan 8.370 nan 0.000 0.416 60 G N -0.272 108.513 108.800 -0.025 0.000 2.168 60 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 60 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 60 G C -0.068 174.818 174.900 -0.023 0.000 0.997 60 G CA 0.590 45.679 45.100 -0.019 0.000 0.708 60 G HN 0.485 nan 8.290 nan 0.000 0.520 61 E N -0.116 120.064 120.200 -0.034 0.000 2.241 61 E HA 0.408 4.758 4.350 0.000 0.000 0.263 61 E C 0.235 176.806 176.600 -0.047 0.000 0.882 61 E CA -0.712 55.668 56.400 -0.034 0.000 0.769 61 E CB 2.117 31.800 29.700 -0.029 0.000 1.185 61 E HN 0.133 nan 8.360 nan 0.000 0.415 62 V N 3.389 123.278 119.914 -0.040 0.000 2.493 62 V HA -0.038 4.082 4.120 0.000 0.000 0.292 62 V C 1.362 177.427 176.094 -0.048 0.000 1.016 62 V CA 0.705 62.976 62.300 -0.048 0.000 1.097 62 V CB 0.537 32.343 31.823 -0.029 0.000 0.947 62 V HN 0.717 nan 8.190 nan 0.000 0.479 63 T N 4.525 119.037 114.554 -0.069 0.000 3.010 63 T HA 0.128 4.479 4.350 0.000 0.000 0.252 63 T C 0.809 175.485 174.700 -0.041 0.000 1.047 63 T CA 0.696 62.761 62.100 -0.060 0.000 1.140 63 T CB 0.087 68.904 68.868 -0.085 0.000 0.885 63 T HN 0.628 nan 8.240 nan 0.000 0.464 64 R N 0.361 120.836 120.500 -0.041 0.000 2.680 64 R HA 0.500 4.840 4.340 0.000 0.000 0.269 64 R C -1.857 174.450 176.300 0.012 0.000 1.026 64 R CA -0.716 55.380 56.100 -0.006 0.000 0.889 64 R CB 1.502 31.808 30.300 0.009 0.000 1.241 64 R HN 0.014 nan 8.270 nan 0.000 0.463 65 R N 3.497 124.013 120.500 0.026 0.000 2.393 65 R HA 0.342 4.682 4.340 0.000 0.000 0.315 65 R C 0.363 176.694 176.300 0.051 0.000 0.952 65 R CA -0.315 55.808 56.100 0.038 0.000 0.842 65 R CB 1.398 31.713 30.300 0.025 0.000 1.163 65 R HN 0.498 nan 8.270 nan 0.000 0.450 66 L N 1.555 122.822 121.223 0.073 0.000 2.515 66 L HA 0.305 4.645 4.340 0.000 0.000 0.223 66 L C 1.264 178.162 176.870 0.047 0.000 1.079 66 L CA 0.491 55.373 54.840 0.070 0.000 0.857 66 L CB 0.075 42.197 42.059 0.106 0.000 1.050 66 L HN 1.006 nan 8.230 nan 0.000 0.476 67 G N 0.326 109.153 108.800 0.045 0.000 2.498 67 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 67 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 67 G C -0.068 174.850 174.900 0.029 0.000 1.170 67 G CA -0.186 44.933 45.100 0.031 0.000 0.944 67 G HN 0.049 nan 8.290 nan 0.000 0.567 68 T N 0.555 115.120 114.554 0.018 0.000 2.884 68 T HA 0.509 4.859 4.350 0.000 0.000 0.298 68 T C -0.053 174.646 174.700 -0.001 0.000 0.998 68 T CA 0.603 62.708 62.100 0.009 0.000 1.124 68 T CB 1.585 70.456 68.868 0.005 0.000 0.931 68 T HN 1.528 nan 8.240 nan 0.000 0.531 69 V N 4.363 124.266 119.914 -0.018 0.000 2.925 69 V HA 0.687 4.807 4.120 0.000 0.000 0.311 69 V C -1.518 174.533 176.094 -0.071 0.000 1.104 69 V CA -1.112 61.157 62.300 -0.053 0.000 0.954 69 V CB 2.098 33.864 31.823 -0.094 0.000 1.022 69 V HN 0.715 nan 8.190 nan 0.000 0.427 70 L N 7.349 128.527 121.223 -0.076 0.000 2.276 70 L HA 0.646 4.986 4.340 0.000 0.000 0.286 70 L C -0.672 176.135 176.870 -0.105 0.000 1.024 70 L CA 0.170 54.970 54.840 -0.066 0.000 0.826 70 L CB 0.894 42.930 42.059 -0.038 0.000 1.211 70 L HN 0.579 nan 8.230 nan 0.000 0.422 71 I N 4.767 125.265 120.570 -0.119 0.000 2.331 71 I HA 0.390 4.560 4.170 0.000 0.000 0.292 71 I C 0.386 176.456 176.117 -0.079 0.000 0.998 71 I CA -0.711 60.497 61.300 -0.154 0.000 1.267 71 I CB 1.233 39.105 38.000 -0.214 0.000 1.386 71 I HN 0.611 nan 8.210 nan 0.000 0.476 72 R N 3.908 124.365 120.500 -0.071 0.000 2.316 72 R HA 0.157 4.497 4.340 0.000 0.000 0.314 72 R C 1.307 177.589 176.300 -0.030 0.000 1.069 72 R CA 0.198 56.276 56.100 -0.038 0.000 0.959 72 R CB 0.977 31.252 30.300 -0.041 0.000 0.987 72 R HN 0.878 nan 8.270 nan 0.000 0.446 73 G N 3.458 112.259 108.800 0.001 0.000 2.462 73 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 73 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 73 G C 0.942 175.840 174.900 -0.004 0.000 1.121 73 G CA 0.886 45.992 45.100 0.010 0.000 0.758 73 G HN 0.913 nan 8.290 nan 0.000 0.559 74 D N 0.731 121.121 120.400 -0.017 0.000 2.309 74 D HA -0.115 4.525 4.640 0.000 0.000 0.212 74 D C 1.452 177.741 176.300 -0.019 0.000 0.968 74 D CA 0.607 54.594 54.000 -0.020 0.000 0.882 74 D CB -0.519 40.259 40.800 -0.036 0.000 0.918 74 D HN 0.292 nan 8.370 nan 0.000 0.503 75 N N 0.295 118.981 118.700 -0.024 0.000 2.467 75 N HA 0.080 4.820 4.740 0.000 0.000 0.184 75 N C 0.668 176.163 175.510 -0.025 0.000 1.106 75 N CA 0.061 53.097 53.050 -0.023 0.000 0.892 75 N CB 0.883 39.354 38.487 -0.028 0.000 0.969 75 N HN 0.343 nan 8.380 nan 0.000 0.454 76 I N 1.032 121.585 120.570 -0.029 0.000 2.529 76 I HA -0.016 4.154 4.170 0.000 0.000 0.284 76 I C 1.410 177.507 176.117 -0.033 0.000 1.082 76 I CA -0.266 61.010 61.300 -0.040 0.000 1.406 76 I CB 1.549 39.528 38.000 -0.036 0.000 1.405 76 I HN -0.226 nan 8.210 nan 0.000 0.548 77 V N 6.125 125.996 119.914 -0.072 0.000 2.521 77 V HA 0.030 4.150 4.120 0.000 0.000 0.239 77 V C -0.259 175.866 176.094 0.050 0.000 1.053 77 V CA 0.781 63.064 62.300 -0.029 0.000 1.073 77 V CB -0.076 31.709 31.823 -0.065 0.000 0.746 77 V HN 0.792 nan 8.190 nan 0.000 0.476 78 Y N -2.103 118.201 120.300 0.007 0.000 2.656 78 Y HA 0.770 5.320 4.550 0.000 0.000 0.334 78 Y C -1.369 174.530 175.900 -0.002 0.000 1.179 78 Y CA -2.336 55.762 58.100 -0.003 0.000 1.050 78 Y CB 1.037 39.495 38.460 -0.003 0.000 1.308 78 Y HN -0.037 nan 8.280 nan 0.000 0.456 79 I N 2.966 123.712 120.570 0.294 0.000 2.447 79 I HA 0.618 4.788 4.170 0.000 0.000 0.287 79 I C -0.745 175.504 176.117 0.221 0.000 1.023 79 I CA -0.646 60.759 61.300 0.176 0.000 1.083 79 I CB 2.181 40.205 38.000 0.039 0.000 1.245 79 I HN 0.812 nan 8.210 nan 0.000 0.434 80 S N 4.857 120.693 115.700 0.226 0.000 2.634 80 S HA 0.769 5.239 4.470 0.000 0.000 0.296 80 S C -0.443 174.207 174.600 0.083 0.000 1.104 80 S CA -0.989 57.287 58.200 0.127 0.000 0.920 80 S CB 2.464 65.737 63.200 0.121 0.000 1.111 80 S HN 0.509 nan 8.310 nan 0.000 0.493 81 R N 0.000 120.528 120.500 0.046 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 56.123 56.100 0.038 0.000 0.921 81 R CB 0.000 30.314 30.300 0.023 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535