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 1sqv_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 0.000 174.890 174.900 -0.017 0.000 0.000 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.000 2 R N -0.424 120.054 120.500 -0.036 0.000 2.651 2 R HA 0.628 4.968 4.340 0.000 0.000 0.278 2 R C -1.429 174.823 176.300 -0.080 0.000 1.010 2 R CA -0.838 55.238 56.100 -0.041 0.000 0.896 2 R CB 2.254 32.519 30.300 -0.057 0.000 1.211 2 R HN 0.502 nan 8.270 nan 0.000 0.456 3 Q N 1.238 121.012 119.800 -0.043 0.000 2.394 3 Q HA 0.422 4.762 4.340 0.000 0.000 0.273 3 Q C -1.119 174.865 176.000 -0.028 0.000 1.089 3 Q CA -0.745 55.035 55.803 -0.039 0.000 0.812 3 Q CB 1.802 30.549 28.738 0.016 0.000 1.353 3 Q HN 0.348 nan 8.270 nan 0.000 0.438 4 F N 1.094 121.034 119.950 -0.017 0.000 2.572 4 F HA 0.301 4.828 4.527 0.000 0.000 0.370 4 F C 1.660 177.424 175.800 -0.060 0.000 1.103 4 F CA 1.985 59.972 58.000 -0.023 0.000 1.286 4 F CB 0.496 39.480 39.000 -0.027 0.000 1.105 4 F HN 0.826 nan 8.300 nan 0.000 0.583 5 G N 1.500 110.404 108.800 0.172 0.000 2.254 5 G HA2 -0.284 3.676 3.960 0.000 0.000 0.225 5 G HA3 -0.284 3.676 3.960 0.000 0.000 0.225 5 G C 0.396 175.366 174.900 0.117 0.000 1.003 5 G CA -0.017 45.112 45.100 0.049 0.000 0.622 5 G HN 0.786 nan 8.290 nan 0.000 0.507 6 H N -0.163 118.930 119.070 0.037 0.000 2.665 6 H HA 0.477 5.033 4.556 0.000 0.000 0.248 6 H C 1.873 177.190 175.328 -0.019 0.000 1.175 6 H CA -0.362 55.689 56.048 0.005 0.000 0.952 6 H CB 0.366 30.128 29.762 0.001 0.000 1.883 6 H HN 0.298 nan 8.280 nan 0.000 0.623 7 L N -0.748 120.529 121.223 0.090 0.000 2.208 7 L HA 0.156 4.496 4.340 0.000 0.000 0.196 7 L C 1.006 177.879 176.870 0.006 0.000 1.130 7 L CA 0.876 55.721 54.840 0.009 0.000 0.791 7 L CB 0.378 42.412 42.059 -0.042 0.000 0.969 7 L HN 0.073 nan 8.230 nan 0.000 0.468 8 T N -1.809 112.754 114.554 0.016 0.000 2.731 8 T HA 0.342 4.692 4.350 0.000 0.000 0.300 8 T C -1.547 173.160 174.700 0.010 0.000 1.283 8 T CA -0.708 61.396 62.100 0.006 0.000 1.005 8 T CB 1.815 70.681 68.868 -0.003 0.000 1.420 8 T HN 0.094 nan 8.240 nan 0.000 0.503 9 R N 1.614 122.112 120.500 -0.003 0.000 2.338 9 R HA 0.749 5.089 4.340 0.000 0.000 0.317 9 R C -1.797 174.488 176.300 -0.024 0.000 0.968 9 R CA -0.419 55.674 56.100 -0.012 0.000 0.849 9 R CB 0.835 31.124 30.300 -0.018 0.000 1.128 9 R HN 0.417 nan 8.270 nan 0.000 0.448 10 V N 5.108 124.999 119.914 -0.039 0.000 2.777 10 V HA 0.525 4.645 4.120 0.000 0.000 0.306 10 V C -0.696 175.333 176.094 -0.108 0.000 1.112 10 V CA -0.897 61.372 62.300 -0.052 0.000 0.917 10 V CB 2.025 33.834 31.823 -0.023 0.000 1.018 10 V HN 0.826 nan 8.190 nan 0.000 0.426 11 R N 3.148 123.544 120.500 -0.172 0.000 2.621 11 R HA 0.635 4.975 4.340 0.000 0.000 0.284 11 R C -0.549 175.555 176.300 -0.328 0.000 0.998 11 R CA -0.814 55.037 56.100 -0.415 0.000 0.895 11 R CB 1.506 31.408 30.300 -0.664 0.000 1.195 11 R HN 0.965 nan 8.270 nan 0.000 0.450 12 H N -1.319 117.749 119.070 -0.003 0.000 2.999 12 H HA -0.104 4.452 4.556 0.000 0.000 0.262 12 H C -0.885 174.439 175.328 -0.006 0.000 1.240 12 H CA 0.290 56.335 56.048 -0.004 0.000 1.115 12 H CB -1.768 27.996 29.762 0.002 0.000 1.274 12 H HN 0.211 nan 8.280 nan 0.000 0.358 13 V N 2.475 122.423 119.914 0.056 0.000 2.407 13 V HA 0.355 4.475 4.120 0.000 0.000 0.291 13 V C 0.835 176.913 176.094 -0.027 0.000 1.018 13 V CA -0.568 61.747 62.300 0.025 0.000 0.842 13 V CB 2.199 34.031 31.823 0.015 0.000 0.996 13 V HN 0.183 nan 8.190 nan 0.000 0.426 14 I N 3.790 124.326 120.570 -0.056 0.000 2.304 14 I HA 0.321 4.491 4.170 0.000 0.000 0.291 14 I C 0.338 176.310 176.117 -0.241 0.000 1.018 14 I CA 0.008 61.187 61.300 -0.202 0.000 1.260 14 I CB 1.412 39.237 38.000 -0.291 0.000 1.390 14 I HN 0.455 nan 8.210 nan 0.000 0.475 15 T N 6.181 120.594 114.554 -0.235 0.000 2.744 15 T HA 0.402 4.752 4.350 0.000 0.000 0.291 15 T C -0.532 174.014 174.700 -0.256 0.000 0.957 15 T CA -0.199 61.810 62.100 -0.152 0.000 1.002 15 T CB 0.191 69.024 68.868 -0.059 0.000 0.919 15 T HN 0.160 nan 8.240 nan 0.000 0.468 16 Y N 1.539 121.844 120.300 0.009 0.000 2.320 16 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 16 Y C 0.975 176.878 175.900 0.005 0.000 1.055 16 Y CA -0.550 57.554 58.100 0.007 0.000 1.143 16 Y CB 1.223 39.688 38.460 0.008 0.000 1.193 16 Y HN 0.519 nan 8.280 nan 0.000 0.477 17 S N 2.676 118.453 115.700 0.128 0.000 2.671 17 S HA 0.768 5.238 4.470 0.000 0.000 0.299 17 S C -1.571 173.071 174.600 0.069 0.000 1.116 17 S CA -0.694 57.553 58.200 0.078 0.000 0.912 17 S CB 1.830 65.052 63.200 0.036 0.000 1.130 17 S HN 0.449 nan 8.310 nan 0.000 0.501 18 L N 1.269 122.521 121.223 0.048 0.000 2.422 18 L HA 0.559 4.899 4.340 0.000 0.000 0.264 18 L C -0.093 176.803 176.870 0.042 0.000 0.984 18 L CA -0.193 54.673 54.840 0.043 0.000 0.819 18 L CB 2.188 44.269 42.059 0.036 0.000 1.330 18 L HN 0.683 nan 8.230 nan 0.000 0.410 19 S N 3.607 119.343 115.700 0.060 0.000 2.564 19 S HA 0.341 4.811 4.470 0.000 0.000 0.278 19 S C -1.804 172.861 174.600 0.108 0.000 1.333 19 S CA -0.813 57.449 58.200 0.103 0.000 1.048 19 S CB 0.859 64.133 63.200 0.123 0.000 0.900 19 S HN 0.526 nan 8.310 nan 0.000 0.505 20 P HA 0.090 nan 4.420 nan 0.000 0.233 20 P C 0.324 177.548 177.300 -0.128 0.000 1.167 20 P CA 0.743 63.804 63.100 -0.065 0.000 0.770 20 P CB -0.082 31.511 31.700 -0.179 0.000 0.837 21 F N -0.130 119.802 119.950 -0.031 0.000 2.797 21 F HA 0.110 4.637 4.527 0.000 0.000 0.302 21 F C 1.865 177.652 175.800 -0.021 0.000 1.130 21 F CA 0.566 58.551 58.000 -0.025 0.000 1.387 21 F CB -0.212 38.776 39.000 -0.020 0.000 1.107 21 F HN -0.113 nan 8.300 nan 0.000 0.577 22 E N 0.367 120.647 120.200 0.134 0.000 2.498 22 E HA 0.090 4.440 4.350 0.000 0.000 0.203 22 E C 0.252 176.868 176.600 0.027 0.000 1.013 22 E CA 0.235 56.677 56.400 0.071 0.000 0.927 22 E CB 0.260 29.998 29.700 0.063 0.000 1.012 22 E HN 0.534 nan 8.360 nan 0.000 0.482 23 Q N -0.717 119.082 119.800 -0.002 0.000 2.511 23 Q HA 0.543 4.883 4.340 0.000 0.000 0.289 23 Q C -0.714 175.245 176.000 -0.069 0.000 1.021 23 Q CA -0.931 54.854 55.803 -0.030 0.000 0.785 23 Q CB 1.536 30.257 28.738 -0.028 0.000 1.472 23 Q HN -0.223 nan 8.270 nan 0.000 0.411 24 R N 0.126 120.580 120.500 -0.076 0.000 2.389 24 R HA 0.350 4.690 4.340 0.000 0.000 0.295 24 R C 0.717 176.917 176.300 -0.168 0.000 1.075 24 R CA 0.662 56.700 56.100 -0.103 0.000 1.005 24 R CB 0.859 31.103 30.300 -0.094 0.000 0.987 24 R HN 0.837 nan 8.270 nan 0.000 0.452 25 A N 4.214 126.889 122.820 -0.242 0.000 1.872 25 A HA -0.037 4.283 4.320 0.000 0.000 0.214 25 A C 0.259 177.435 177.584 -0.679 0.000 1.187 25 A CA 0.968 52.721 52.037 -0.474 0.000 0.614 25 A CB 0.045 18.699 19.000 -0.578 0.000 0.826 25 A HN 0.552 nan 8.150 nan 0.000 0.442 26 F N 0.933 120.764 119.950 -0.198 0.000 2.293 26 F HA 0.440 4.967 4.527 0.000 0.000 0.370 26 F C -2.592 173.109 175.800 -0.165 0.000 1.090 26 F CA -2.668 55.186 58.000 -0.243 0.000 1.133 26 F CB 1.357 40.126 39.000 -0.385 0.000 1.360 26 F HN 0.035 nan 8.300 nan 0.000 0.489 27 P HA 0.351 nan 4.420 nan 0.000 0.306 27 P C -1.045 176.241 177.300 -0.024 0.000 1.415 27 P CA -0.734 62.298 63.100 -0.114 0.000 0.959 27 P CB 0.814 32.459 31.700 -0.091 0.000 1.003 28 H N 0.167 119.288 119.070 0.085 0.000 2.626 28 H HA -0.255 4.301 4.556 0.000 0.000 0.317 28 H C 0.291 175.666 175.328 0.078 0.000 1.140 28 H CA 0.341 56.437 56.048 0.079 0.000 1.134 28 H CB -2.147 27.648 29.762 0.055 0.000 1.486 28 H HN 0.412 nan 8.280 nan 0.000 0.417 29 Y N -0.020 120.240 120.300 -0.067 0.000 2.242 29 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 29 Y C 1.456 177.173 175.900 -0.305 0.000 1.137 29 Y CA 1.806 59.751 58.100 -0.258 0.000 1.181 29 Y CB -0.044 38.108 38.460 -0.514 0.000 0.989 29 Y HN 0.342 nan 8.280 nan 0.000 0.527 30 F N -1.682 118.296 119.950 0.046 0.000 2.500 30 F HA 0.046 4.573 4.527 0.000 0.000 0.285 30 F C 2.444 178.242 175.800 -0.003 0.000 1.088 30 F CA 0.755 58.725 58.000 -0.050 0.000 1.432 30 F CB -1.027 37.963 39.000 -0.017 0.000 1.131 30 F HN -0.206 nan 8.300 nan 0.000 0.582 31 S N 0.744 116.581 115.700 0.228 0.000 2.372 31 S HA -0.243 4.227 4.470 0.000 0.000 0.227 31 S C 1.763 176.413 174.600 0.083 0.000 1.044 31 S CA 1.728 60.018 58.200 0.151 0.000 1.050 31 S CB -0.369 62.945 63.200 0.189 0.000 0.901 31 S HN 0.394 nan 8.310 nan 0.000 0.447 32 K N 0.117 120.568 120.400 0.086 0.000 2.399 32 K HA 0.203 4.523 4.320 0.000 0.000 0.196 32 K C 2.365 178.970 176.600 0.009 0.000 1.117 32 K CA 0.547 56.859 56.287 0.041 0.000 0.965 32 K CB -0.016 32.520 32.500 0.060 0.000 0.983 32 K HN 0.377 nan 8.250 nan 0.000 0.531 33 G N 2.474 111.254 108.800 -0.034 0.000 2.434 33 G HA2 -0.237 3.723 3.960 0.000 0.000 0.214 33 G HA3 -0.237 3.723 3.960 0.000 0.000 0.214 33 G C 1.580 176.438 174.900 -0.070 0.000 1.202 33 G CA 0.988 46.017 45.100 -0.119 0.000 0.788 33 G HN 0.296 nan 8.290 nan 0.000 0.539 34 I N 1.309 121.863 120.570 -0.027 0.000 2.151 34 I HA -0.073 4.097 4.170 0.000 0.000 0.243 34 I C -0.203 175.914 176.117 -0.000 0.000 1.080 34 I CA 1.488 62.789 61.300 0.001 0.000 1.339 34 I CB -1.090 36.928 38.000 0.031 0.000 1.039 34 I HN 0.086 nan 8.210 nan 0.000 0.409 35 P HA -0.148 nan 4.420 nan 0.000 0.217 35 P C 1.324 178.623 177.300 -0.001 0.000 1.148 35 P CA 1.643 64.744 63.100 0.002 0.000 0.828 35 P CB -0.310 31.392 31.700 0.003 0.000 0.783 36 N N -0.748 117.950 118.700 -0.004 0.000 2.135 36 N HA -0.101 4.639 4.740 0.000 0.000 0.186 36 N C 1.788 177.297 175.510 -0.002 0.000 1.027 36 N CA 1.078 54.127 53.050 -0.002 0.000 0.849 36 N CB -0.662 37.823 38.487 -0.002 0.000 1.002 36 N HN -0.032 nan 8.380 nan 0.000 0.425 37 V N 2.241 122.151 119.914 -0.007 0.000 2.343 37 V HA -0.169 3.951 4.120 0.000 0.000 0.247 37 V C 2.266 178.361 176.094 0.001 0.000 1.051 37 V CA 1.239 63.537 62.300 -0.003 0.000 1.036 37 V CB -0.496 31.322 31.823 -0.008 0.000 0.654 37 V HN 0.200 nan 8.190 nan 0.000 0.451 38 L N -0.030 121.192 121.223 -0.000 0.000 1.978 38 L HA -0.252 4.088 4.340 0.000 0.000 0.218 38 L C 2.941 179.813 176.870 0.003 0.000 1.075 38 L CA 2.683 57.523 54.840 0.001 0.000 0.767 38 L CB -1.040 41.019 42.059 0.000 0.000 0.890 38 L HN 0.339 nan 8.230 nan 0.000 0.434 39 R N 0.281 120.783 120.500 0.003 0.000 2.117 39 R HA -0.177 4.164 4.340 0.000 0.000 0.243 39 R C 2.428 178.732 176.300 0.007 0.000 1.143 39 R CA 1.505 57.608 56.100 0.005 0.000 0.968 39 R CB -0.066 30.236 30.300 0.004 0.000 0.863 39 R HN 0.364 nan 8.270 nan 0.000 0.444 40 R N -1.026 119.479 120.500 0.008 0.000 2.119 40 R HA -0.015 4.325 4.340 0.000 0.000 0.222 40 R C 2.052 178.359 176.300 0.013 0.000 1.088 40 R CA 1.596 57.703 56.100 0.011 0.000 0.984 40 R CB -0.020 30.286 30.300 0.011 0.000 0.884 40 R HN 0.286 nan 8.270 nan 0.000 0.447 41 T N 0.390 114.951 114.554 0.012 0.000 2.735 41 T HA -0.064 4.286 4.350 0.000 0.000 0.256 41 T C 1.748 176.457 174.700 0.015 0.000 1.042 41 T CA 0.641 62.750 62.100 0.014 0.000 1.147 41 T CB -0.200 68.675 68.868 0.011 0.000 0.865 41 T HN 0.189 nan 8.240 nan 0.000 0.421 42 R N 1.136 121.642 120.500 0.011 0.000 2.159 42 R HA -0.249 4.091 4.340 0.000 0.000 0.252 42 R C 2.564 178.871 176.300 0.012 0.000 1.144 42 R CA 1.911 58.017 56.100 0.010 0.000 0.961 42 R CB -0.650 29.655 30.300 0.007 0.000 0.877 42 R HN 0.421 nan 8.270 nan 0.000 0.444 43 A N -0.297 122.530 122.820 0.012 0.000 1.978 43 A HA -0.229 4.091 4.320 0.000 0.000 0.220 43 A C 2.408 180.001 177.584 0.015 0.000 1.170 43 A CA 1.763 53.807 52.037 0.012 0.000 0.636 43 A CB -0.647 18.360 19.000 0.012 0.000 0.810 43 A HN 0.783 nan 8.150 nan 0.000 0.448 44 C N -1.842 117.470 119.300 0.019 0.000 3.364 44 C HA 0.415 4.875 4.460 0.000 0.000 0.340 44 C C 2.312 177.322 174.990 0.032 0.000 1.336 44 C CA 0.070 59.103 59.018 0.025 0.000 1.778 44 C CB -1.215 26.543 27.740 0.029 0.000 2.398 44 C HN 0.602 nan 8.230 nan 0.000 0.667 45 I N 1.938 122.527 120.570 0.031 0.000 2.143 45 I HA -0.241 3.929 4.170 0.000 0.000 0.245 45 I C 2.251 178.391 176.117 0.039 0.000 1.068 45 I CA 2.073 63.396 61.300 0.038 0.000 1.326 45 I CB -0.890 37.128 38.000 0.029 0.000 1.028 45 I HN 0.258 nan 8.210 nan 0.000 0.412 46 L N 0.199 121.437 121.223 0.026 0.000 2.551 46 L HA -0.035 4.305 4.340 0.000 0.000 0.228 46 L C 2.533 179.411 176.870 0.014 0.000 1.153 46 L CA 0.852 55.704 54.840 0.019 0.000 0.851 46 L CB -0.481 41.586 42.059 0.013 0.000 0.959 46 L HN 0.272 nan 8.230 nan 0.000 0.451 47 R N -1.672 118.838 120.500 0.017 0.000 2.195 47 R HA 0.072 4.412 4.340 0.000 0.000 0.197 47 R C 1.940 178.243 176.300 0.005 0.000 0.990 47 R CA 0.297 56.401 56.100 0.007 0.000 1.048 47 R CB -0.023 30.282 30.300 0.009 0.000 0.997 47 R HN 0.032 nan 8.270 nan 0.000 0.502 48 V N 0.422 120.362 119.914 0.044 0.000 2.581 48 V HA 0.113 4.233 4.120 0.000 0.000 0.240 48 V C 2.149 178.344 176.094 0.167 0.000 1.054 48 V CA 1.568 63.929 62.300 0.102 0.000 1.076 48 V CB -0.144 31.765 31.823 0.143 0.000 0.748 48 V HN 0.326 nan 8.190 nan 0.000 0.474 49 A N 0.969 123.880 122.820 0.153 0.000 1.873 49 A HA -0.051 4.269 4.320 0.000 0.000 0.215 49 A C 0.444 178.113 177.584 0.143 0.000 1.186 49 A CA 1.841 53.991 52.037 0.189 0.000 0.616 49 A CB -1.896 17.175 19.000 0.117 0.000 0.823 49 A HN 0.513 nan 8.150 nan 0.000 0.442 50 P HA -0.118 nan 4.420 nan 0.000 0.216 50 P C -1.462 175.848 177.300 0.016 0.000 1.150 50 P CA 1.673 64.797 63.100 0.040 0.000 0.843 50 P CB -0.824 30.884 31.700 0.014 0.000 0.787 51 P HA -0.073 nan 4.420 nan 0.000 0.221 51 P C 1.003 178.250 177.300 -0.088 0.000 1.150 51 P CA 1.083 64.079 63.100 -0.172 0.000 0.800 51 P CB -0.365 31.089 31.700 -0.411 0.000 0.787 52 F N -1.251 118.776 119.950 0.128 0.000 2.387 52 F HA -0.010 4.517 4.527 0.000 0.000 0.294 52 F C 2.313 178.284 175.800 0.286 0.000 1.093 52 F CA 0.481 58.595 58.000 0.190 0.000 1.420 52 F CB -1.400 37.662 39.000 0.103 0.000 1.086 52 F HN -0.245 nan 8.300 nan 0.000 0.531 53 V N 0.297 120.429 119.914 0.362 0.000 2.358 53 V HA -0.189 3.931 4.120 0.000 0.000 0.246 53 V C 2.362 178.623 176.094 0.278 0.000 1.047 53 V CA 1.907 64.376 62.300 0.283 0.000 1.035 53 V CB -0.786 31.117 31.823 0.133 0.000 0.658 53 V HN 0.217 nan 8.190 nan 0.000 0.452 54 A N -0.069 122.872 122.820 0.202 0.000 1.892 54 A HA -0.264 4.056 4.320 0.000 0.000 0.218 54 A C 2.171 179.877 177.584 0.203 0.000 1.188 54 A CA 2.375 54.506 52.037 0.156 0.000 0.631 54 A CB -1.080 17.975 19.000 0.091 0.000 0.822 54 A HN 0.838 nan 8.150 nan 0.000 0.447 55 F N -0.898 119.146 119.950 0.156 0.000 2.102 55 F HA -0.203 4.324 4.527 0.000 0.000 0.298 55 F C 2.119 178.062 175.800 0.239 0.000 1.105 55 F CA 1.978 60.087 58.000 0.182 0.000 1.239 55 F CB -0.659 38.461 39.000 0.200 0.000 0.991 55 F HN 0.367 nan 8.300 nan 0.000 0.474 56 Y N 1.166 121.526 120.300 0.101 0.000 2.081 56 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 56 Y C 2.020 177.935 175.900 0.024 0.000 1.163 56 Y CA 2.501 60.627 58.100 0.044 0.000 1.135 56 Y CB -0.721 37.844 38.460 0.175 0.000 0.970 56 Y HN 0.152 nan 8.280 nan 0.000 0.498 57 L N -1.139 120.195 121.223 0.184 0.000 2.093 57 L HA -0.182 4.158 4.340 0.000 0.000 0.208 57 L C 2.261 179.147 176.870 0.026 0.000 1.085 57 L CA 0.945 55.851 54.840 0.110 0.000 0.755 57 L CB -0.765 41.392 42.059 0.164 0.000 0.904 57 L HN 0.119 nan 8.230 nan 0.000 0.435 58 V N -0.932 118.976 119.914 -0.009 0.000 2.626 58 V HA -0.291 3.829 4.120 0.000 0.000 0.252 58 V C 2.210 178.296 176.094 -0.013 0.000 1.067 58 V CA 1.636 63.952 62.300 0.026 0.000 1.081 58 V CB -0.780 31.055 31.823 0.020 0.000 0.686 58 V HN 0.457 nan 8.190 nan 0.000 0.468 59 Y N 2.265 122.315 120.300 -0.417 0.000 2.184 59 Y HA -0.230 4.320 4.550 0.000 0.000 0.290 59 Y C 2.821 178.548 175.900 -0.288 0.000 1.129 59 Y CA 2.148 59.976 58.100 -0.453 0.000 1.144 59 Y CB -0.586 37.383 38.460 -0.820 0.000 0.995 59 Y HN 0.341 nan 8.280 nan 0.000 0.513 60 T N -2.504 111.708 114.554 -0.571 0.000 2.951 60 T HA -0.214 4.136 4.350 0.000 0.000 0.268 60 T C 1.603 176.141 174.700 -0.271 0.000 1.073 60 T CA 1.044 62.805 62.100 -0.565 0.000 1.134 60 T CB -0.974 67.632 68.868 -0.437 0.000 0.884 60 T HN 0.685 nan 8.240 nan 0.000 0.479 61 W N 2.168 123.313 121.300 -0.258 0.000 2.407 61 W HA 0.228 4.888 4.660 0.000 0.000 0.305 61 W C 2.437 178.871 176.519 -0.142 0.000 1.196 61 W CA 1.195 58.447 57.345 -0.154 0.000 1.311 61 W CB -0.625 28.777 29.460 -0.096 0.000 1.135 61 W HN 0.251 nan 8.180 nan 0.000 0.514 62 G N -0.415 108.280 108.800 -0.176 0.000 2.422 62 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 62 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 62 G C 1.369 176.051 174.900 -0.363 0.000 1.140 62 G CA 1.584 46.474 45.100 -0.350 0.000 0.775 62 G HN 0.299 nan 8.290 nan 0.000 0.545 63 T N 0.689 115.024 114.554 -0.366 0.000 2.643 63 T HA -0.136 4.214 4.350 0.000 0.000 0.264 63 T C 2.366 176.916 174.700 -0.251 0.000 1.045 63 T CA 1.458 63.380 62.100 -0.296 0.000 1.155 63 T CB -0.311 68.278 68.868 -0.465 0.000 0.863 63 T HN 0.286 nan 8.240 nan 0.000 0.420 64 Q N 0.245 119.848 119.800 -0.329 0.000 2.062 64 Q HA -0.241 4.099 4.340 0.000 0.000 0.209 64 Q C 2.482 178.275 176.000 -0.345 0.000 0.996 64 Q CA 2.064 57.692 55.803 -0.292 0.000 0.859 64 Q CB -0.197 28.384 28.738 -0.261 0.000 0.920 64 Q HN 0.524 nan 8.270 nan 0.000 0.415 65 E N 0.306 120.156 120.200 -0.583 0.000 2.106 65 E HA -0.196 4.154 4.350 0.000 0.000 0.192 65 E C 1.598 177.997 176.600 -0.335 0.000 0.984 65 E CA 1.136 57.182 56.400 -0.591 0.000 0.806 65 E CB -0.465 28.521 29.700 -1.190 0.000 0.750 65 E HN 0.366 nan 8.360 nan 0.000 0.458 66 F N 1.826 121.543 119.950 -0.388 0.000 2.134 66 F HA -0.126 4.401 4.527 0.000 0.000 0.299 66 F C 1.883 177.580 175.800 -0.173 0.000 1.097 66 F CA 2.249 60.103 58.000 -0.242 0.000 1.264 66 F CB -0.330 38.548 39.000 -0.203 0.000 1.001 66 F HN 0.238 nan 8.300 nan 0.000 0.479 67 E N -0.229 119.684 120.200 -0.478 0.000 2.190 67 E HA -0.059 4.291 4.350 0.000 0.000 0.191 67 E C 1.946 178.341 176.600 -0.342 0.000 0.978 67 E CA 0.528 56.612 56.400 -0.526 0.000 0.839 67 E CB -0.504 29.031 29.700 -0.275 0.000 0.787 67 E HN 0.349 nan 8.360 nan 0.000 0.473 68 K N 0.880 121.125 120.400 -0.259 0.000 2.209 68 K HA -0.051 4.269 4.320 0.000 0.000 0.204 68 K C 2.236 178.723 176.600 -0.188 0.000 1.048 68 K CA 1.140 57.311 56.287 -0.193 0.000 0.940 68 K CB -0.143 32.260 32.500 -0.161 0.000 0.729 68 K HN 0.058 nan 8.250 nan 0.000 0.451 69 S N 0.997 116.559 115.700 -0.230 0.000 2.453 69 S HA -0.047 4.423 4.470 0.000 0.000 0.231 69 S C 1.109 175.595 174.600 -0.190 0.000 1.005 69 S CA 0.979 59.069 58.200 -0.183 0.000 0.949 69 S CB 0.106 63.212 63.200 -0.156 0.000 0.774 69 S HN 0.149 nan 8.310 nan 0.000 0.510 70 K N 1.354 121.591 120.400 -0.272 0.000 3.041 70 K HA 0.257 4.577 4.320 0.000 0.000 0.243 70 K C -0.267 176.236 176.600 -0.162 0.000 1.167 70 K CA -0.023 56.125 56.287 -0.232 0.000 1.235 70 K CB 0.231 32.530 32.500 -0.335 0.000 1.205 70 K HN 0.214 nan 8.250 nan 0.000 0.448 71 R N -0.047 120.377 120.500 -0.127 0.000 2.740 71 R HA 0.347 4.687 4.340 0.000 0.000 0.273 71 R C -0.928 175.330 176.300 -0.070 0.000 0.998 71 R CA -0.977 55.066 56.100 -0.095 0.000 0.900 71 R CB 1.763 32.005 30.300 -0.097 0.000 1.223 71 R HN -0.134 nan 8.270 nan 0.000 0.466 72 K N 0.004 120.372 120.400 -0.054 0.000 2.316 72 K HA 0.412 4.732 4.320 0.000 0.000 0.234 72 K C -0.158 176.420 176.600 -0.037 0.000 1.054 72 K CA -0.557 55.706 56.287 -0.041 0.000 0.879 72 K CB 1.290 33.770 32.500 -0.033 0.000 1.252 72 K HN 0.495 nan 8.250 nan 0.000 0.471 73 N N -1.077 117.606 118.700 -0.028 0.000 2.765 73 N HA 0.239 4.979 4.740 0.000 0.000 0.256 73 N C -1.989 173.510 175.510 -0.019 0.000 0.985 73 N CA -0.114 52.922 53.050 -0.024 0.000 0.980 73 N CB 0.223 38.696 38.487 -0.023 0.000 1.701 73 N HN 0.474 nan 8.380 nan 0.000 0.683 74 P HA 0.586 nan 4.420 nan 0.000 0.293 74 P C -0.754 176.538 177.300 -0.013 0.000 1.291 74 P CA -0.116 62.976 63.100 -0.013 0.000 0.867 74 P CB 1.675 33.369 31.700 -0.011 0.000 1.074 75 A N 0.000 122.813 122.820 -0.012 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 75 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486