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 1sqp_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPA 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.880 174.900 -0.033 0.000 0.000 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.000 2 R N -0.188 120.281 120.500 -0.051 0.000 2.854 2 R HA 0.670 5.010 4.340 0.000 0.000 0.271 2 R C -0.871 175.373 176.300 -0.094 0.000 0.996 2 R CA -0.565 55.504 56.100 -0.053 0.000 0.961 2 R CB 2.259 32.520 30.300 -0.064 0.000 1.182 2 R HN 0.694 nan 8.270 nan 0.000 0.479 3 Q N 0.458 120.222 119.800 -0.061 0.000 2.484 3 Q HA 0.422 4.762 4.340 0.000 0.000 0.285 3 Q C -0.981 174.941 176.000 -0.130 0.000 1.097 3 Q CA -0.715 55.025 55.803 -0.105 0.000 0.802 3 Q CB 1.252 30.002 28.738 0.019 0.000 1.444 3 Q HN 0.292 nan 8.270 nan 0.000 0.429 4 F N 1.114 121.052 119.950 -0.020 0.000 2.602 4 F HA 0.303 4.830 4.527 0.000 0.000 0.367 4 F C 1.709 177.441 175.800 -0.114 0.000 1.126 4 F CA 1.941 59.913 58.000 -0.046 0.000 1.321 4 F CB 0.233 39.207 39.000 -0.044 0.000 1.094 4 F HN 0.800 nan 8.300 nan 0.000 0.594 5 G N 1.351 110.207 108.800 0.094 0.000 2.175 5 G HA2 -0.328 3.632 3.960 0.000 0.000 0.244 5 G HA3 -0.328 3.632 3.960 0.000 0.000 0.244 5 G C 0.437 175.239 174.900 -0.164 0.000 0.982 5 G CA 0.386 45.438 45.100 -0.079 0.000 0.641 5 G HN 0.862 nan 8.290 nan 0.000 0.527 6 H N -1.060 118.024 119.070 0.024 0.000 3.398 6 H HA 0.378 4.934 4.556 0.000 0.000 0.260 6 H C 2.359 177.674 175.328 -0.023 0.000 1.189 6 H CA -0.086 55.959 56.048 -0.004 0.000 1.145 6 H CB 0.425 30.179 29.762 -0.014 0.000 1.599 6 H HN 0.308 nan 8.280 nan 0.000 0.615 7 L N -0.119 121.150 121.223 0.077 0.000 1.961 7 L HA 0.003 4.343 4.340 0.000 0.000 0.209 7 L C 1.034 177.915 176.870 0.019 0.000 1.075 7 L CA 1.292 56.140 54.840 0.013 0.000 0.749 7 L CB 0.045 42.080 42.059 -0.040 0.000 0.890 7 L HN 0.089 nan 8.230 nan 0.000 0.433 8 T N -2.009 112.560 114.554 0.026 0.000 2.802 8 T HA 0.279 4.629 4.350 0.000 0.000 0.311 8 T C -1.338 173.370 174.700 0.015 0.000 1.405 8 T CA -0.818 61.292 62.100 0.017 0.000 1.016 8 T CB 1.490 70.361 68.868 0.006 0.000 1.352 8 T HN 0.151 nan 8.240 nan 0.000 0.498 9 R N 2.266 122.768 120.500 0.004 0.000 2.347 9 R HA 0.631 4.971 4.340 0.000 0.000 0.304 9 R C -1.437 174.848 176.300 -0.025 0.000 1.072 9 R CA -0.164 55.929 56.100 -0.011 0.000 0.980 9 R CB 0.131 30.422 30.300 -0.014 0.000 0.986 9 R HN 0.390 nan 8.270 nan 0.000 0.448 10 V N 5.851 125.740 119.914 -0.043 0.000 2.668 10 V HA 0.465 4.585 4.120 0.000 0.000 0.304 10 V C -0.617 175.405 176.094 -0.120 0.000 1.071 10 V CA -0.832 61.432 62.300 -0.059 0.000 0.894 10 V CB 1.985 33.790 31.823 -0.030 0.000 1.008 10 V HN 0.856 nan 8.190 nan 0.000 0.425 11 R N 3.486 123.869 120.500 -0.195 0.000 2.686 11 R HA 0.654 4.994 4.340 0.000 0.000 0.286 11 R C -0.345 175.725 176.300 -0.384 0.000 0.969 11 R CA -0.812 55.019 56.100 -0.450 0.000 0.898 11 R CB 1.388 31.213 30.300 -0.793 0.000 1.183 11 R HN 0.940 nan 8.270 nan 0.000 0.456 12 H N -1.460 117.603 119.070 -0.011 0.000 3.049 12 H HA -0.105 4.451 4.556 0.000 0.000 0.250 12 H C -0.796 174.522 175.328 -0.016 0.000 1.219 12 H CA 0.342 56.383 56.048 -0.012 0.000 1.117 12 H CB -1.850 27.910 29.762 -0.003 0.000 1.251 12 H HN 0.218 nan 8.280 nan 0.000 0.338 13 V N 2.270 122.207 119.914 0.039 0.000 2.313 13 V HA 0.331 4.451 4.120 0.000 0.000 0.278 13 V C 1.046 177.110 176.094 -0.050 0.000 1.017 13 V CA -0.503 61.801 62.300 0.007 0.000 0.823 13 V CB 1.561 33.383 31.823 -0.001 0.000 1.010 13 V HN 0.159 nan 8.190 nan 0.000 0.443 14 I N 3.966 124.486 120.570 -0.085 0.000 2.474 14 I HA 0.352 4.522 4.170 0.000 0.000 0.287 14 I C 0.467 176.402 176.117 -0.303 0.000 1.048 14 I CA 0.447 61.599 61.300 -0.248 0.000 1.383 14 I CB 1.278 39.069 38.000 -0.349 0.000 1.412 14 I HN 0.498 nan 8.210 nan 0.000 0.531 15 T N 5.438 119.777 114.554 -0.358 0.000 2.840 15 T HA 0.462 4.812 4.350 0.000 0.000 0.287 15 T C -0.955 173.566 174.700 -0.299 0.000 0.991 15 T CA -0.480 61.479 62.100 -0.234 0.000 0.964 15 T CB 0.545 69.354 68.868 -0.098 0.000 0.954 15 T HN 0.143 nan 8.240 nan 0.000 0.438 16 Y N 1.216 121.515 120.300 -0.002 0.000 2.342 16 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 16 Y C 0.798 176.695 175.900 -0.006 0.000 0.965 16 Y CA -0.778 57.321 58.100 -0.003 0.000 1.159 16 Y CB 1.276 39.736 38.460 0.001 0.000 1.157 16 Y HN 0.479 nan 8.280 nan 0.000 0.486 17 S N 3.760 119.532 115.700 0.120 0.000 2.607 17 S HA 0.641 5.111 4.470 0.000 0.000 0.303 17 S C -1.094 173.542 174.600 0.060 0.000 1.086 17 S CA -0.801 57.439 58.200 0.066 0.000 0.995 17 S CB 1.319 64.533 63.200 0.022 0.000 1.084 17 S HN 0.535 nan 8.310 nan 0.000 0.507 18 L N 1.596 122.841 121.223 0.037 0.000 2.342 18 L HA 0.526 4.866 4.340 0.000 0.000 0.271 18 L C 0.295 177.177 176.870 0.021 0.000 1.008 18 L CA -0.496 54.363 54.840 0.031 0.000 0.818 18 L CB 2.097 44.169 42.059 0.022 0.000 1.296 18 L HN 0.692 nan 8.230 nan 0.000 0.427 19 S N 3.124 118.849 115.700 0.041 0.000 2.560 19 S HA 0.154 4.624 4.470 0.000 0.000 0.284 19 S C -1.637 172.979 174.600 0.027 0.000 1.327 19 S CA -0.875 57.366 58.200 0.069 0.000 1.055 19 S CB 0.926 64.207 63.200 0.133 0.000 0.868 19 S HN 0.459 nan 8.310 nan 0.000 0.506 20 P HA 0.021 nan 4.420 nan 0.000 0.223 20 P C 0.637 177.790 177.300 -0.245 0.000 1.151 20 P CA 1.036 64.008 63.100 -0.213 0.000 0.787 20 P CB -0.036 31.436 31.700 -0.380 0.000 0.788 21 F N 0.093 120.024 119.950 -0.031 0.000 2.558 21 F HA 0.011 4.538 4.527 0.000 0.000 0.298 21 F C 2.132 177.920 175.800 -0.021 0.000 1.119 21 F CA 0.848 58.833 58.000 -0.025 0.000 1.451 21 F CB -0.476 38.513 39.000 -0.020 0.000 1.091 21 F HN -0.084 nan 8.300 nan 0.000 0.563 22 E N 0.332 120.613 120.200 0.134 0.000 2.400 22 E HA 0.010 4.360 4.350 0.000 0.000 0.195 22 E C 0.612 177.228 176.600 0.027 0.000 1.012 22 E CA 0.201 56.645 56.400 0.074 0.000 0.875 22 E CB 0.071 29.808 29.700 0.062 0.000 0.859 22 E HN 0.550 nan 8.360 nan 0.000 0.498 23 Q N 0.616 120.414 119.800 -0.004 0.000 2.445 23 Q HA 0.502 4.842 4.340 0.000 0.000 0.281 23 Q C -0.349 175.614 176.000 -0.062 0.000 1.101 23 Q CA -1.079 54.704 55.803 -0.033 0.000 0.833 23 Q CB 1.419 30.131 28.738 -0.044 0.000 1.416 23 Q HN -0.125 nan 8.270 nan 0.000 0.451 24 R N -0.251 120.207 120.500 -0.070 0.000 2.368 24 R HA 0.629 4.969 4.340 0.000 0.000 0.302 24 R C 0.240 176.445 176.300 -0.159 0.000 1.002 24 R CA 0.019 56.068 56.100 -0.085 0.000 0.929 24 R CB 1.104 31.376 30.300 -0.047 0.000 1.073 24 R HN 0.749 nan 8.270 nan 0.000 0.464 25 A N 3.209 125.874 122.820 -0.259 0.000 1.930 25 A HA 0.003 4.323 4.320 0.000 0.000 0.217 25 A C 0.208 177.345 177.584 -0.746 0.000 1.175 25 A CA 0.613 52.311 52.037 -0.565 0.000 0.627 25 A CB -0.319 18.202 19.000 -0.799 0.000 0.815 25 A HN 0.652 nan 8.150 nan 0.000 0.443 26 F N -0.058 119.829 119.950 -0.105 0.000 2.453 26 F HA 0.339 4.866 4.527 0.000 0.000 0.358 26 F C -1.459 174.290 175.800 -0.084 0.000 1.129 26 F CA -2.445 55.509 58.000 -0.077 0.000 1.200 26 F CB 0.682 39.563 39.000 -0.198 0.000 1.431 26 F HN 0.021 nan 8.300 nan 0.000 0.503 27 P HA -0.169 nan 4.420 nan 0.000 0.212 27 P C -0.032 177.058 177.300 -0.350 0.000 1.178 27 P CA 1.706 64.714 63.100 -0.153 0.000 0.915 27 P CB 0.178 31.841 31.700 -0.061 0.000 0.788 28 H N -3.090 116.039 119.070 0.098 0.000 2.439 28 H HA 0.197 4.753 4.556 0.000 0.000 0.228 28 H C 0.443 175.808 175.328 0.062 0.000 1.423 28 H CA -0.438 55.661 56.048 0.084 0.000 1.386 28 H CB -0.109 29.684 29.762 0.053 0.000 1.641 28 H HN -0.067 nan 8.280 nan 0.000 0.508 29 Y N 0.530 120.814 120.300 -0.027 0.000 2.165 29 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 29 Y C 0.719 176.417 175.900 -0.338 0.000 1.155 29 Y CA 1.871 59.818 58.100 -0.254 0.000 1.164 29 Y CB 0.025 38.169 38.460 -0.527 0.000 0.978 29 Y HN 0.429 nan 8.280 nan 0.000 0.513 30 F N -1.756 118.239 119.950 0.075 0.000 2.559 30 F HA 0.044 4.571 4.527 0.000 0.000 0.286 30 F C 2.540 178.339 175.800 -0.001 0.000 1.108 30 F CA 0.779 58.775 58.000 -0.007 0.000 1.436 30 F CB -0.935 38.097 39.000 0.054 0.000 1.130 30 F HN -0.065 nan 8.300 nan 0.000 0.584 31 S N -0.586 115.242 115.700 0.213 0.000 2.481 31 S HA -0.090 4.380 4.470 0.000 0.000 0.231 31 S C 1.716 176.346 174.600 0.051 0.000 0.996 31 S CA 0.982 59.254 58.200 0.120 0.000 0.942 31 S CB -0.143 63.123 63.200 0.110 0.000 0.768 31 S HN 0.384 nan 8.310 nan 0.000 0.520 32 K N 0.307 120.735 120.400 0.047 0.000 2.403 32 K HA 0.282 4.602 4.320 0.000 0.000 0.199 32 K C 2.219 178.799 176.600 -0.032 0.000 1.199 32 K CA 0.529 56.821 56.287 0.008 0.000 0.924 32 K CB -0.240 32.279 32.500 0.032 0.000 1.137 32 K HN 0.319 nan 8.250 nan 0.000 0.510 33 G N 1.603 110.346 108.800 -0.095 0.000 2.433 33 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 33 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 33 G C 1.422 176.266 174.900 -0.093 0.000 1.186 33 G CA 0.915 45.907 45.100 -0.180 0.000 0.779 33 G HN 0.125 nan 8.290 nan 0.000 0.543 34 I N 1.639 122.193 120.570 -0.026 0.000 2.142 34 I HA -0.105 4.065 4.170 0.000 0.000 0.240 34 I C -0.111 176.007 176.117 0.002 0.000 1.078 34 I CA 1.006 62.315 61.300 0.014 0.000 1.343 34 I CB -0.971 37.066 38.000 0.062 0.000 1.046 34 I HN 0.140 nan 8.210 nan 0.000 0.405 35 P HA -0.181 nan 4.420 nan 0.000 0.216 35 P C 1.245 178.540 177.300 -0.008 0.000 1.154 35 P CA 1.573 64.672 63.100 -0.003 0.000 0.865 35 P CB -0.142 31.555 31.700 -0.004 0.000 0.789 36 N N -0.648 118.042 118.700 -0.017 0.000 2.106 36 N HA -0.107 4.633 4.740 0.000 0.000 0.188 36 N C 1.676 177.177 175.510 -0.016 0.000 1.029 36 N CA 1.566 54.605 53.050 -0.019 0.000 0.848 36 N CB -0.785 37.684 38.487 -0.030 0.000 1.007 36 N HN 0.028 nan 8.380 nan 0.000 0.423 37 V N -0.557 119.345 119.914 -0.020 0.000 2.427 37 V HA -0.120 4.000 4.120 0.000 0.000 0.248 37 V C 2.250 178.342 176.094 -0.003 0.000 1.051 37 V CA 1.212 63.504 62.300 -0.013 0.000 1.048 37 V CB -0.940 30.874 31.823 -0.015 0.000 0.666 37 V HN 0.106 nan 8.190 nan 0.000 0.456 38 L N 0.050 121.272 121.223 -0.001 0.000 2.027 38 L HA -0.067 4.273 4.340 0.000 0.000 0.206 38 L C 2.985 179.857 176.870 0.002 0.000 1.074 38 L CA 2.251 57.092 54.840 0.002 0.000 0.745 38 L CB -0.949 41.111 42.059 0.002 0.000 0.898 38 L HN 0.260 nan 8.230 nan 0.000 0.433 39 R N 0.605 121.105 120.500 0.000 0.000 2.119 39 R HA -0.192 4.148 4.340 0.000 0.000 0.246 39 R C 2.499 178.801 176.300 0.003 0.000 1.146 39 R CA 1.615 57.715 56.100 0.001 0.000 0.962 39 R CB -0.120 30.179 30.300 -0.001 0.000 0.863 39 R HN 0.325 nan 8.270 nan 0.000 0.442 40 R N -0.598 119.903 120.500 0.002 0.000 2.092 40 R HA -0.050 4.290 4.340 0.000 0.000 0.231 40 R C 2.230 178.535 176.300 0.009 0.000 1.119 40 R CA 1.832 57.934 56.100 0.004 0.000 0.970 40 R CB -0.520 29.781 30.300 0.002 0.000 0.864 40 R HN 0.328 nan 8.270 nan 0.000 0.440 41 T N 0.814 115.374 114.554 0.009 0.000 2.701 41 T HA -0.115 4.235 4.350 0.000 0.000 0.263 41 T C 1.886 176.595 174.700 0.014 0.000 1.040 41 T CA 1.163 63.271 62.100 0.012 0.000 1.147 41 T CB -0.190 68.683 68.868 0.010 0.000 0.865 41 T HN 0.217 nan 8.240 nan 0.000 0.426 42 R N 1.050 121.556 120.500 0.011 0.000 2.105 42 R HA -0.059 4.281 4.340 0.000 0.000 0.239 42 R C 2.491 178.798 176.300 0.011 0.000 1.135 42 R CA 1.376 57.482 56.100 0.011 0.000 0.967 42 R CB -0.491 29.813 30.300 0.007 0.000 0.861 42 R HN 0.391 nan 8.270 nan 0.000 0.442 43 A N -0.230 122.596 122.820 0.010 0.000 1.972 43 A HA -0.188 4.132 4.320 0.000 0.000 0.219 43 A C 2.283 179.875 177.584 0.013 0.000 1.169 43 A CA 1.550 53.593 52.037 0.010 0.000 0.635 43 A CB -0.579 18.427 19.000 0.009 0.000 0.810 43 A HN 0.741 nan 8.150 nan 0.000 0.446 44 C N -1.983 117.328 119.300 0.018 0.000 3.403 44 C HA 0.429 4.889 4.460 0.000 0.000 0.317 44 C C 2.257 177.265 174.990 0.031 0.000 1.346 44 C CA 0.044 59.076 59.018 0.023 0.000 1.743 44 C CB -1.293 26.464 27.740 0.027 0.000 2.308 44 C HN 0.605 nan 8.230 nan 0.000 0.675 45 I N 0.452 121.041 120.570 0.031 0.000 2.248 45 I HA -0.116 4.054 4.170 0.000 0.000 0.248 45 I C 2.012 178.152 176.117 0.039 0.000 1.107 45 I CA 1.645 62.969 61.300 0.040 0.000 1.373 45 I CB -0.679 37.341 38.000 0.033 0.000 1.055 45 I HN 0.139 nan 8.210 nan 0.000 0.418 46 L N 0.705 121.944 121.223 0.026 0.000 2.610 46 L HA 0.079 4.419 4.340 0.000 0.000 0.232 46 L C 2.226 179.104 176.870 0.013 0.000 1.149 46 L CA 1.317 56.169 54.840 0.020 0.000 0.872 46 L CB -1.046 41.022 42.059 0.014 0.000 0.992 46 L HN 0.435 nan 8.230 nan 0.000 0.447 47 R N -2.431 118.079 120.500 0.015 0.000 2.394 47 R HA 0.144 4.484 4.340 0.000 0.000 0.220 47 R C 1.624 177.921 176.300 -0.005 0.000 0.887 47 R CA 0.178 56.279 56.100 0.002 0.000 1.034 47 R CB 0.848 31.150 30.300 0.004 0.000 1.179 47 R HN 0.103 nan 8.270 nan 0.000 0.561 48 V N -0.489 119.441 119.914 0.028 0.000 3.013 48 V HA 0.179 4.299 4.120 0.000 0.000 0.238 48 V C 2.017 178.176 176.094 0.109 0.000 1.161 48 V CA 1.188 63.523 62.300 0.058 0.000 1.170 48 V CB 0.362 32.270 31.823 0.141 0.000 0.917 48 V HN 0.205 nan 8.190 nan 0.000 0.478 49 A N 1.285 124.191 122.820 0.143 0.000 1.858 49 A HA -0.060 4.260 4.320 0.000 0.000 0.216 49 A C 0.421 178.086 177.584 0.135 0.000 1.190 49 A CA 2.047 54.200 52.037 0.193 0.000 0.617 49 A CB -1.900 17.179 19.000 0.131 0.000 0.827 49 A HN 0.508 nan 8.150 nan 0.000 0.443 50 P HA -0.150 nan 4.420 nan 0.000 0.217 50 P C -1.307 176.006 177.300 0.021 0.000 1.151 50 P CA 1.982 65.106 63.100 0.040 0.000 0.849 50 P CB -0.795 30.913 31.700 0.014 0.000 0.787 51 P HA -0.098 nan 4.420 nan 0.000 0.220 51 P C 1.313 178.606 177.300 -0.011 0.000 1.152 51 P CA 1.137 64.170 63.100 -0.112 0.000 0.812 51 P CB -0.390 31.136 31.700 -0.291 0.000 0.792 52 F N 0.097 120.125 119.950 0.130 0.000 2.146 52 F HA -0.114 4.413 4.527 0.000 0.000 0.298 52 F C 2.626 178.589 175.800 0.272 0.000 1.096 52 F CA 0.675 58.794 58.000 0.199 0.000 1.275 52 F CB -1.741 37.326 39.000 0.112 0.000 1.008 52 F HN -0.276 nan 8.300 nan 0.000 0.480 53 V N 0.085 120.213 119.914 0.357 0.000 2.255 53 V HA -0.344 3.776 4.120 0.000 0.000 0.247 53 V C 2.620 178.880 176.094 0.276 0.000 1.051 53 V CA 1.973 64.447 62.300 0.290 0.000 1.018 53 V CB -1.250 30.681 31.823 0.181 0.000 0.641 53 V HN 0.357 nan 8.190 nan 0.000 0.445 54 A N -0.653 122.287 122.820 0.199 0.000 1.908 54 A HA -0.278 4.042 4.320 0.000 0.000 0.218 54 A C 2.101 179.790 177.584 0.176 0.000 1.181 54 A CA 2.286 54.407 52.037 0.140 0.000 0.627 54 A CB -0.749 18.303 19.000 0.087 0.000 0.818 54 A HN 0.617 nan 8.150 nan 0.000 0.445 55 F N -0.672 119.367 119.950 0.150 0.000 2.051 55 F HA -0.200 4.327 4.527 0.000 0.000 0.296 55 F C 2.141 178.087 175.800 0.243 0.000 1.122 55 F CA 1.955 60.065 58.000 0.183 0.000 1.201 55 F CB -0.870 38.258 39.000 0.214 0.000 0.978 55 F HN 0.351 nan 8.300 nan 0.000 0.472 56 Y N 1.341 121.595 120.300 -0.077 0.000 2.069 56 Y HA -0.292 4.258 4.550 0.000 0.000 0.278 56 Y C 1.972 177.845 175.900 -0.045 0.000 1.175 56 Y CA 2.478 60.495 58.100 -0.138 0.000 1.134 56 Y CB -0.854 37.660 38.460 0.090 0.000 0.965 56 Y HN 0.195 nan 8.280 nan 0.000 0.498 57 L N -1.225 119.926 121.223 -0.120 0.000 2.131 57 L HA -0.185 4.155 4.340 0.000 0.000 0.210 57 L C 2.365 179.163 176.870 -0.120 0.000 1.092 57 L CA 0.937 55.680 54.840 -0.162 0.000 0.759 57 L CB -0.924 41.133 42.059 -0.003 0.000 0.903 57 L HN 0.110 nan 8.230 nan 0.000 0.435 58 V N -0.752 119.100 119.914 -0.103 0.000 2.358 58 V HA -0.310 3.810 4.120 0.000 0.000 0.246 58 V C 2.334 178.405 176.094 -0.038 0.000 1.047 58 V CA 1.839 64.119 62.300 -0.032 0.000 1.035 58 V CB -0.605 31.214 31.823 -0.008 0.000 0.658 58 V HN 0.458 nan 8.190 nan 0.000 0.452 59 Y N 2.191 122.248 120.300 -0.405 0.000 2.128 59 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 59 Y C 2.695 178.435 175.900 -0.268 0.000 1.154 59 Y CA 2.475 60.322 58.100 -0.421 0.000 1.149 59 Y CB -0.705 37.295 38.460 -0.766 0.000 0.976 59 Y HN 0.396 nan 8.280 nan 0.000 0.505 60 T N -1.895 112.374 114.554 -0.474 0.000 2.857 60 T HA -0.242 4.108 4.350 0.000 0.000 0.266 60 T C 1.537 176.082 174.700 -0.259 0.000 1.048 60 T CA 1.151 62.962 62.100 -0.482 0.000 1.139 60 T CB -1.154 67.429 68.868 -0.475 0.000 0.874 60 T HN 0.696 nan 8.240 nan 0.000 0.455 61 W N 2.524 123.653 121.300 -0.286 0.000 2.354 61 W HA 0.084 4.744 4.660 0.000 0.000 0.315 61 W C 2.518 178.939 176.519 -0.163 0.000 1.206 61 W CA 1.295 58.532 57.345 -0.180 0.000 1.290 61 W CB -0.784 28.597 29.460 -0.131 0.000 1.152 61 W HN 0.265 nan 8.180 nan 0.000 0.489 62 G N -0.453 108.366 108.800 0.031 0.000 2.440 62 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 62 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 62 G C 1.373 176.106 174.900 -0.278 0.000 1.154 62 G CA 1.778 46.803 45.100 -0.124 0.000 0.767 62 G HN 0.323 nan 8.290 nan 0.000 0.552 63 T N 0.232 114.597 114.554 -0.317 0.000 2.857 63 T HA -0.085 4.265 4.350 0.000 0.000 0.266 63 T C 2.255 176.849 174.700 -0.177 0.000 1.048 63 T CA 1.332 63.284 62.100 -0.247 0.000 1.139 63 T CB -0.148 68.464 68.868 -0.427 0.000 0.874 63 T HN 0.371 nan 8.240 nan 0.000 0.455 64 Q N 0.922 120.552 119.800 -0.283 0.000 2.119 64 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 64 Q C 2.173 177.968 176.000 -0.342 0.000 0.972 64 Q CA 1.585 57.227 55.803 -0.269 0.000 0.847 64 Q CB -0.092 28.497 28.738 -0.249 0.000 0.903 64 Q HN 0.462 nan 8.270 nan 0.000 0.433 65 E N -0.119 119.751 120.200 -0.550 0.000 2.208 65 E HA -0.127 4.223 4.350 0.000 0.000 0.193 65 E C 1.548 177.981 176.600 -0.278 0.000 0.988 65 E CA 0.674 56.726 56.400 -0.579 0.000 0.828 65 E CB -0.491 28.519 29.700 -1.151 0.000 0.763 65 E HN 0.414 nan 8.360 nan 0.000 0.478 66 F N 1.809 121.562 119.950 -0.329 0.000 2.060 66 F HA -0.114 4.413 4.527 0.000 0.000 0.295 66 F C 1.781 177.485 175.800 -0.160 0.000 1.120 66 F CA 2.282 60.157 58.000 -0.207 0.000 1.205 66 F CB -0.510 38.386 39.000 -0.172 0.000 0.986 66 F HN 0.108 nan 8.300 nan 0.000 0.470 67 E N 0.231 120.201 120.200 -0.382 0.000 2.047 67 E HA -0.125 4.225 4.350 0.000 0.000 0.191 67 E C 0.731 177.147 176.600 -0.307 0.000 0.987 67 E CA 1.089 57.220 56.400 -0.448 0.000 0.799 67 E CB -0.625 28.924 29.700 -0.252 0.000 0.752 67 E HN 0.179 nan 8.360 nan 0.000 0.449 68 K N 1.006 121.268 120.400 -0.230 0.000 2.715 68 K HA 0.194 4.514 4.320 0.000 0.000 0.248 68 K C 0.063 176.556 176.600 -0.178 0.000 1.276 68 K CA 0.136 56.314 56.287 -0.183 0.000 1.209 68 K CB 0.671 33.074 32.500 -0.161 0.000 1.509 68 K HN 0.060 nan 8.250 nan 0.000 0.261 69 S N -0.077 115.509 115.700 -0.191 0.000 3.050 69 S HA 0.041 4.511 4.470 0.000 0.000 0.261 69 S C 1.345 175.864 174.600 -0.135 0.000 1.057 69 S CA -0.111 57.999 58.200 -0.149 0.000 1.012 69 S CB 0.180 63.296 63.200 -0.140 0.000 0.919 69 S HN 0.307 nan 8.310 nan 0.000 0.429 70 K N 2.254 122.548 120.400 -0.178 0.000 2.167 70 K HA 0.153 4.473 4.320 0.000 0.000 0.203 70 K C 0.842 177.375 176.600 -0.113 0.000 1.052 70 K CA 0.211 56.412 56.287 -0.143 0.000 0.956 70 K CB 0.046 32.440 32.500 -0.176 0.000 0.735 70 K HN 0.413 nan 8.250 nan 0.000 0.451 71 R N 1.033 121.460 120.500 -0.121 0.000 2.590 71 R HA 0.096 4.436 4.340 0.000 0.000 0.274 71 R C -0.396 175.860 176.300 -0.072 0.000 1.061 71 R CA -0.024 56.022 56.100 -0.091 0.000 1.081 71 R CB 0.481 30.726 30.300 -0.092 0.000 0.984 71 R HN -0.194 nan 8.270 nan 0.000 0.448 72 K N 0.700 121.066 120.400 -0.056 0.000 2.520 72 K HA 0.262 4.582 4.320 0.000 0.000 0.256 72 K C 0.487 177.063 176.600 -0.040 0.000 1.033 72 K CA -0.356 55.904 56.287 -0.045 0.000 1.007 72 K CB 0.537 33.015 32.500 -0.036 0.000 1.330 72 K HN 0.638 nan 8.250 nan 0.000 0.507 73 N N -1.273 117.408 118.700 -0.032 0.000 2.121 73 N HA 0.148 4.888 4.740 0.000 0.000 0.254 73 N C -2.179 173.318 175.510 -0.022 0.000 1.140 73 N CA 0.011 53.045 53.050 -0.028 0.000 0.785 73 N CB -0.263 38.208 38.487 -0.027 0.000 1.564 73 N HN 0.523 nan 8.380 nan 0.000 0.536 74 P HA 0.688 nan 4.420 nan 0.000 0.307 74 P C -0.642 176.648 177.300 -0.017 0.000 1.307 74 P CA -0.398 62.692 63.100 -0.016 0.000 0.814 74 P CB 0.825 32.517 31.700 -0.014 0.000 1.311 75 A N 0.000 122.812 122.820 -0.014 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 75 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486