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 1pp9_1_T DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPAA 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 0.000 174.887 174.900 -0.021 0.000 0.000 1 G CA 0.000 nan 45.100 nan 0.000 0.000 2 R N 0.643 121.120 120.500 -0.040 0.000 2.202 2 R HA 0.414 4.754 4.340 0.000 0.000 0.334 2 R C -0.360 175.884 176.300 -0.093 0.000 1.036 2 R CA -0.421 55.639 56.100 -0.067 0.000 0.878 2 R CB 1.585 31.825 30.300 -0.099 0.000 1.067 2 R HN 0.657 nan 8.270 nan 0.000 0.457 3 Q N 3.144 122.908 119.800 -0.061 0.000 2.397 3 Q HA 0.294 4.634 4.340 0.000 0.000 0.275 3 Q C -1.173 174.769 176.000 -0.098 0.000 1.090 3 Q CA -0.805 54.964 55.803 -0.056 0.000 0.809 3 Q CB 1.325 30.100 28.738 0.062 0.000 1.362 3 Q HN 0.369 nan 8.270 nan 0.000 0.431 4 F N 1.777 121.718 119.950 -0.014 0.000 2.578 4 F HA 0.284 4.811 4.527 -0.000 0.000 0.376 4 F C 1.579 177.320 175.800 -0.099 0.000 1.085 4 F CA 2.216 60.192 58.000 -0.040 0.000 1.260 4 F CB 0.963 39.939 39.000 -0.039 0.000 1.095 4 F HN 0.899 nan 8.300 nan 0.000 0.573 5 G N 2.079 110.904 108.800 0.041 0.000 2.253 5 G HA2 -0.263 3.697 3.960 0.000 0.000 0.209 5 G HA3 -0.263 3.697 3.960 0.000 0.000 0.209 5 G C 0.297 175.047 174.900 -0.249 0.000 0.997 5 G CA -0.100 44.915 45.100 -0.143 0.000 0.640 5 G HN 0.789 nan 8.290 nan 0.000 0.496 6 H N -0.199 118.873 119.070 0.003 0.000 2.750 6 H HA 0.473 5.029 4.556 -0.000 0.000 0.252 6 H C 1.975 177.276 175.328 -0.045 0.000 1.176 6 H CA -0.393 55.643 56.048 -0.020 0.000 0.987 6 H CB 0.412 30.160 29.762 -0.023 0.000 1.810 6 H HN 0.287 nan 8.280 nan 0.000 0.630 7 L N -0.701 120.545 121.223 0.038 0.000 2.062 7 L HA 0.124 4.464 4.340 0.000 0.000 0.202 7 L C 1.029 177.899 176.870 -0.000 0.000 1.079 7 L CA 1.033 55.862 54.840 -0.018 0.000 0.755 7 L CB 0.283 42.296 42.059 -0.077 0.000 0.913 7 L HN 0.151 nan 8.230 nan 0.000 0.445 8 T N -2.052 112.506 114.554 0.008 0.000 2.661 8 T HA 0.270 4.620 4.350 0.000 0.000 0.305 8 T C -1.573 173.131 174.700 0.005 0.000 1.441 8 T CA -0.735 61.369 62.100 0.005 0.000 0.999 8 T CB 1.620 70.486 68.868 -0.004 0.000 1.650 8 T HN 0.066 nan 8.240 nan 0.000 0.489 9 R N 1.672 122.170 120.500 -0.002 0.000 2.312 9 R HA 0.725 5.065 4.340 0.000 0.000 0.311 9 R C -1.637 174.648 176.300 -0.026 0.000 1.004 9 R CA -0.376 55.715 56.100 -0.013 0.000 0.902 9 R CB 0.720 31.012 30.300 -0.013 0.000 1.073 9 R HN 0.414 nan 8.270 nan 0.000 0.457 10 V N 5.344 125.232 119.914 -0.043 0.000 2.686 10 V HA 0.538 4.658 4.120 0.000 0.000 0.306 10 V C -0.568 175.452 176.094 -0.123 0.000 1.065 10 V CA -0.844 61.421 62.300 -0.059 0.000 0.894 10 V CB 2.082 33.883 31.823 -0.037 0.000 1.004 10 V HN 0.827 nan 8.190 nan 0.000 0.424 11 R N 3.005 123.395 120.500 -0.183 0.000 2.686 11 R HA 0.594 4.934 4.340 0.000 0.000 0.283 11 R C -0.509 175.542 176.300 -0.415 0.000 0.978 11 R CA -0.863 54.966 56.100 -0.452 0.000 0.897 11 R CB 1.459 31.339 30.300 -0.700 0.000 1.192 11 R HN 0.943 nan 8.270 nan 0.000 0.457 12 H N -1.391 117.673 119.070 -0.009 0.000 2.862 12 H HA -0.117 4.439 4.556 -0.000 0.000 0.290 12 H C -0.789 174.530 175.328 -0.015 0.000 1.211 12 H CA 0.388 56.430 56.048 -0.010 0.000 1.140 12 H CB -1.882 27.879 29.762 -0.003 0.000 1.341 12 H HN 0.169 nan 8.280 nan 0.000 0.392 13 V N 1.829 121.758 119.914 0.025 0.000 2.417 13 V HA 0.437 4.557 4.120 0.000 0.000 0.291 13 V C 0.923 176.986 176.094 -0.051 0.000 1.024 13 V CA -0.564 61.736 62.300 0.000 0.000 0.861 13 V CB 2.411 34.227 31.823 -0.011 0.000 0.985 13 V HN 0.181 nan 8.190 nan 0.000 0.436 14 I N 3.601 124.122 120.570 -0.083 0.000 2.412 14 I HA 0.528 4.698 4.170 0.000 0.000 0.296 14 I C 0.033 175.965 176.117 -0.308 0.000 0.987 14 I CA -0.145 61.019 61.300 -0.225 0.000 1.180 14 I CB 2.141 39.973 38.000 -0.280 0.000 1.340 14 I HN 0.507 nan 8.210 nan 0.000 0.455 15 T N 4.997 119.323 114.554 -0.379 0.000 2.841 15 T HA 0.518 4.868 4.350 0.000 0.000 0.285 15 T C -1.050 173.432 174.700 -0.365 0.000 0.991 15 T CA -0.489 61.448 62.100 -0.273 0.000 0.966 15 T CB 0.715 69.511 68.868 -0.121 0.000 0.962 15 T HN 0.171 nan 8.240 nan 0.000 0.438 16 Y N 1.115 121.415 120.300 -0.000 0.000 2.352 16 Y HA 0.656 5.206 4.550 -0.000 0.000 0.339 16 Y C 0.660 176.557 175.900 -0.005 0.000 0.992 16 Y CA -0.772 57.327 58.100 -0.002 0.000 1.100 16 Y CB 1.772 40.233 38.460 0.001 0.000 1.192 16 Y HN 0.541 nan 8.280 nan 0.000 0.458 17 S N 3.176 118.953 115.700 0.128 0.000 2.588 17 S HA 0.659 5.129 4.470 0.000 0.000 0.275 17 S C -1.252 173.381 174.600 0.054 0.000 1.130 17 S CA -0.911 57.329 58.200 0.066 0.000 0.855 17 S CB 1.667 64.881 63.200 0.024 0.000 1.116 17 S HN 0.467 nan 8.310 nan 0.000 0.472 18 L N 1.572 122.814 121.223 0.032 0.000 2.334 18 L HA 0.575 4.915 4.340 0.000 0.000 0.273 18 L C 0.499 177.378 176.870 0.015 0.000 1.013 18 L CA -0.693 54.163 54.840 0.026 0.000 0.816 18 L CB 2.045 44.114 42.059 0.017 0.000 1.278 18 L HN 0.752 nan 8.230 nan 0.000 0.431 19 S N 2.999 118.720 115.700 0.034 0.000 2.572 19 S HA 0.170 4.640 4.470 0.000 0.000 0.279 19 S C -1.332 173.271 174.600 0.005 0.000 1.341 19 S CA -0.965 57.266 58.200 0.051 0.000 1.043 19 S CB 0.845 64.118 63.200 0.123 0.000 0.887 19 S HN 0.494 nan 8.310 nan 0.000 0.516 20 P HA -0.062 nan 4.420 nan 0.000 0.222 20 P C 0.835 177.974 177.300 -0.269 0.000 1.147 20 P CA 1.108 64.076 63.100 -0.219 0.000 0.790 20 P CB -0.104 31.392 31.700 -0.339 0.000 0.780 21 F N 0.716 120.654 119.950 -0.020 0.000 2.661 21 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 21 F C 2.240 178.032 175.800 -0.013 0.000 1.137 21 F CA 0.834 58.825 58.000 -0.016 0.000 1.454 21 F CB -0.435 38.557 39.000 -0.013 0.000 1.103 21 F HN -0.094 nan 8.300 nan 0.000 0.577 22 E N 0.292 120.565 120.200 0.122 0.000 2.447 22 E HA 0.017 4.367 4.350 0.000 0.000 0.195 22 E C 0.550 177.167 176.600 0.027 0.000 1.028 22 E CA 0.174 56.617 56.400 0.072 0.000 0.876 22 E CB 0.070 29.805 29.700 0.058 0.000 0.885 22 E HN 0.544 nan 8.360 nan 0.000 0.500 23 Q N 0.094 119.892 119.800 -0.004 0.000 2.496 23 Q HA 0.518 4.858 4.340 0.000 0.000 0.286 23 Q C -0.384 175.588 176.000 -0.048 0.000 1.103 23 Q CA -0.965 54.822 55.803 -0.027 0.000 0.813 23 Q CB 1.589 30.304 28.738 -0.038 0.000 1.444 23 Q HN -0.201 nan 8.270 nan 0.000 0.443 24 R N -0.116 120.355 120.500 -0.049 0.000 2.441 24 R HA 0.396 4.736 4.340 0.000 0.000 0.284 24 R C 0.377 176.614 176.300 -0.106 0.000 1.070 24 R CA 0.371 56.442 56.100 -0.049 0.000 1.047 24 R CB 0.957 31.237 30.300 -0.033 0.000 1.016 24 R HN 0.858 nan 8.270 nan 0.000 0.477 25 A N 2.421 125.157 122.820 -0.140 0.000 2.072 25 A HA 0.067 4.387 4.320 0.000 0.000 0.216 25 A C 0.417 177.604 177.584 -0.662 0.000 1.156 25 A CA 0.660 52.463 52.037 -0.389 0.000 0.701 25 A CB 0.172 18.904 19.000 -0.446 0.000 0.816 25 A HN 0.598 nan 8.150 nan 0.000 0.458 26 F N 0.938 120.826 119.950 -0.103 0.000 2.597 26 F HA 0.269 4.796 4.527 0.000 0.000 0.336 26 F C -2.342 173.427 175.800 -0.052 0.000 1.432 26 F CA -2.475 55.468 58.000 -0.096 0.000 1.120 26 F CB 0.858 39.714 39.000 -0.240 0.000 1.253 26 F HN 0.037 nan 8.300 nan 0.000 0.546 27 P HA 0.035 nan 4.420 nan 0.000 0.271 27 P C -0.351 176.947 177.300 -0.003 0.000 1.226 27 P CA 0.366 63.414 63.100 -0.087 0.000 0.765 27 P CB 0.270 31.911 31.700 -0.097 0.000 0.835 28 H N -0.157 118.977 119.070 0.107 0.000 2.557 28 H HA -0.254 4.302 4.556 -0.000 0.000 0.319 28 H C 0.721 176.101 175.328 0.087 0.000 1.102 28 H CA 0.308 56.413 56.048 0.096 0.000 1.126 28 H CB -2.082 27.714 29.762 0.057 0.000 1.498 28 H HN 0.453 nan 8.280 nan 0.000 0.411 29 Y N 0.084 120.396 120.300 0.021 0.000 2.053 29 Y HA -0.308 4.242 4.550 -0.000 0.000 0.277 29 Y C 1.746 177.524 175.900 -0.203 0.000 1.159 29 Y CA 2.319 60.331 58.100 -0.148 0.000 1.125 29 Y CB -0.325 37.917 38.460 -0.363 0.000 0.969 29 Y HN 0.313 nan 8.280 nan 0.000 0.492 30 F N -0.620 119.397 119.950 0.113 0.000 2.220 30 F HA -0.055 4.472 4.527 0.000 0.000 0.290 30 F C 2.841 178.649 175.800 0.013 0.000 1.080 30 F CA 1.148 59.152 58.000 0.007 0.000 1.318 30 F CB -1.337 37.710 39.000 0.079 0.000 1.063 30 F HN 0.065 nan 8.300 nan 0.000 0.498 31 S N -0.004 115.848 115.700 0.254 0.000 2.387 31 S HA -0.222 4.248 4.470 0.000 0.000 0.230 31 S C 1.752 176.391 174.600 0.064 0.000 1.035 31 S CA 1.521 59.809 58.200 0.147 0.000 1.014 31 S CB -0.444 62.849 63.200 0.155 0.000 0.836 31 S HN 0.426 nan 8.310 nan 0.000 0.466 32 K N 0.180 120.618 120.400 0.062 0.000 2.399 32 K HA 0.269 4.588 4.320 0.000 0.000 0.196 32 K C 2.324 178.908 176.600 -0.027 0.000 1.117 32 K CA 0.445 56.737 56.287 0.009 0.000 0.965 32 K CB -0.138 32.373 32.500 0.019 0.000 0.983 32 K HN 0.400 nan 8.250 nan 0.000 0.531 33 G N 2.123 110.872 108.800 -0.084 0.000 2.402 33 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 33 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 33 G C 1.398 176.232 174.900 -0.109 0.000 1.162 33 G CA 0.571 45.563 45.100 -0.180 0.000 0.777 33 G HN 0.004 nan 8.290 nan 0.000 0.539 34 I N 1.992 122.536 120.570 -0.043 0.000 2.142 34 I HA -0.079 4.091 4.170 0.000 0.000 0.240 34 I C -0.003 176.109 176.117 -0.008 0.000 1.078 34 I CA 0.982 62.282 61.300 -0.000 0.000 1.343 34 I CB -2.226 35.804 38.000 0.050 0.000 1.046 34 I HN 0.108 nan 8.210 nan 0.000 0.405 35 P HA -0.147 nan 4.420 nan 0.000 0.216 35 P C 1.510 178.801 177.300 -0.014 0.000 1.150 35 P CA 1.578 64.673 63.100 -0.008 0.000 0.843 35 P CB -0.052 31.643 31.700 -0.009 0.000 0.787 36 N N -1.164 117.522 118.700 -0.023 0.000 2.270 36 N HA -0.093 4.647 4.740 0.000 0.000 0.181 36 N C 1.465 176.961 175.510 -0.023 0.000 1.016 36 N CA 0.704 53.740 53.050 -0.024 0.000 0.870 36 N CB -0.691 37.777 38.487 -0.031 0.000 0.979 36 N HN -0.143 nan 8.380 nan 0.000 0.431 37 V N 0.795 120.692 119.914 -0.028 0.000 2.358 37 V HA -0.152 3.968 4.120 0.000 0.000 0.246 37 V C 2.239 178.326 176.094 -0.011 0.000 1.047 37 V CA 1.153 63.440 62.300 -0.021 0.000 1.035 37 V CB -0.497 31.312 31.823 -0.024 0.000 0.658 37 V HN 0.321 nan 8.190 nan 0.000 0.452 38 L N -0.263 120.955 121.223 -0.008 0.000 2.042 38 L HA -0.215 4.125 4.340 0.000 0.000 0.210 38 L C 2.731 179.599 176.870 -0.004 0.000 1.076 38 L CA 2.009 56.847 54.840 -0.004 0.000 0.749 38 L CB -0.677 41.381 42.059 -0.003 0.000 0.893 38 L HN 0.288 nan 8.230 nan 0.000 0.432 39 R N 0.577 121.073 120.500 -0.005 0.000 2.073 39 R HA -0.162 4.178 4.340 0.000 0.000 0.234 39 R C 2.506 178.805 176.300 -0.002 0.000 1.134 39 R CA 1.464 57.562 56.100 -0.004 0.000 0.952 39 R CB -0.074 30.222 30.300 -0.005 0.000 0.850 39 R HN 0.252 nan 8.270 nan 0.000 0.433 40 R N -0.518 119.979 120.500 -0.004 0.000 2.081 40 R HA -0.079 4.261 4.340 0.000 0.000 0.235 40 R C 2.333 178.634 176.300 0.002 0.000 1.131 40 R CA 2.109 58.208 56.100 -0.001 0.000 0.960 40 R CB -0.473 29.825 30.300 -0.004 0.000 0.856 40 R HN 0.281 nan 8.270 nan 0.000 0.436 41 T N 0.644 115.198 114.554 0.000 0.000 2.684 41 T HA -0.143 4.207 4.350 0.000 0.000 0.267 41 T C 1.784 176.488 174.700 0.006 0.000 1.036 41 T CA 1.374 63.475 62.100 0.002 0.000 1.148 41 T CB -0.150 68.718 68.868 -0.000 0.000 0.863 41 T HN 0.291 nan 8.240 nan 0.000 0.436 42 R N 1.012 121.515 120.500 0.005 0.000 2.081 42 R HA 0.051 4.391 4.340 0.000 0.000 0.235 42 R C 2.835 179.141 176.300 0.009 0.000 1.131 42 R CA 1.249 57.353 56.100 0.007 0.000 0.960 42 R CB -0.506 29.797 30.300 0.004 0.000 0.856 42 R HN 0.362 nan 8.270 nan 0.000 0.436 43 A N 0.816 123.640 122.820 0.008 0.000 1.972 43 A HA -0.197 4.123 4.320 0.000 0.000 0.219 43 A C 2.415 180.007 177.584 0.013 0.000 1.169 43 A CA 1.671 53.714 52.037 0.009 0.000 0.635 43 A CB -0.659 18.345 19.000 0.007 0.000 0.810 43 A HN 0.690 nan 8.150 nan 0.000 0.446 44 C N -2.944 116.365 119.300 0.016 0.000 2.700 44 C HA 0.344 4.804 4.460 0.000 0.000 0.297 44 C C 2.162 177.171 174.990 0.031 0.000 1.293 44 C CA 0.073 59.105 59.018 0.023 0.000 1.756 44 C CB -0.890 26.864 27.740 0.023 0.000 2.210 44 C HN 0.428 nan 8.230 nan 0.000 0.553 45 I N 2.202 122.789 120.570 0.028 0.000 2.143 45 I HA -0.181 3.989 4.170 0.000 0.000 0.245 45 I C 2.317 178.461 176.117 0.044 0.000 1.068 45 I CA 1.831 63.153 61.300 0.036 0.000 1.326 45 I CB -0.694 37.322 38.000 0.026 0.000 1.028 45 I HN 0.332 nan 8.210 nan 0.000 0.412 46 L N -0.302 120.941 121.223 0.033 0.000 2.362 46 L HA -0.148 4.192 4.340 0.000 0.000 0.219 46 L C 2.417 179.308 176.870 0.034 0.000 1.134 46 L CA 1.292 56.152 54.840 0.032 0.000 0.807 46 L CB -1.095 40.977 42.059 0.022 0.000 0.927 46 L HN 0.296 nan 8.230 nan 0.000 0.447 47 R N -1.588 118.934 120.500 0.037 0.000 2.128 47 R HA 0.038 4.378 4.340 0.000 0.000 0.211 47 R C 2.213 178.547 176.300 0.056 0.000 1.067 47 R CA 0.409 56.530 56.100 0.035 0.000 1.010 47 R CB -0.188 30.130 30.300 0.029 0.000 0.922 47 R HN 0.043 nan 8.270 nan 0.000 0.457 48 V N 0.477 120.443 119.914 0.087 0.000 2.331 48 V HA -0.009 4.111 4.120 0.000 0.000 0.242 48 V C 2.225 178.474 176.094 0.259 0.000 1.034 48 V CA 1.777 64.174 62.300 0.163 0.000 1.027 48 V CB -0.606 31.307 31.823 0.149 0.000 0.667 48 V HN 0.347 nan 8.190 nan 0.000 0.457 49 A N 0.758 123.696 122.820 0.196 0.000 1.877 49 A HA -0.101 4.219 4.320 0.000 0.000 0.216 49 A C 0.547 178.246 177.584 0.191 0.000 1.186 49 A CA 2.009 54.181 52.037 0.225 0.000 0.620 49 A CB -1.951 17.123 19.000 0.125 0.000 0.822 49 A HN 0.509 nan 8.150 nan 0.000 0.443 50 P HA -0.180 nan 4.420 nan 0.000 0.217 50 P C -1.407 175.917 177.300 0.041 0.000 1.162 50 P CA 2.387 65.527 63.100 0.067 0.000 0.901 50 P CB -0.960 30.761 31.700 0.034 0.000 0.793 51 P HA -0.162 nan 4.420 nan 0.000 0.216 51 P C 1.156 178.354 177.300 -0.171 0.000 1.150 51 P CA 1.344 64.334 63.100 -0.183 0.000 0.843 51 P CB -0.569 30.901 31.700 -0.383 0.000 0.787 52 F N -1.462 118.559 119.950 0.119 0.000 2.325 52 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 52 F C 2.267 178.223 175.800 0.261 0.000 1.090 52 F CA 0.761 58.868 58.000 0.178 0.000 1.392 52 F CB -1.351 37.704 39.000 0.093 0.000 1.053 52 F HN -0.258 nan 8.300 nan 0.000 0.521 53 V N -0.242 119.860 119.914 0.312 0.000 2.379 53 V HA -0.237 3.883 4.120 0.000 0.000 0.245 53 V C 2.578 178.832 176.094 0.267 0.000 1.044 53 V CA 1.600 64.058 62.300 0.263 0.000 1.036 53 V CB -1.188 30.730 31.823 0.159 0.000 0.664 53 V HN 0.324 nan 8.190 nan 0.000 0.453 54 A N -0.055 122.877 122.820 0.187 0.000 1.883 54 A HA -0.271 4.049 4.320 0.000 0.000 0.217 54 A C 2.121 179.810 177.584 0.174 0.000 1.186 54 A CA 2.172 54.290 52.037 0.135 0.000 0.624 54 A CB -0.777 18.267 19.000 0.073 0.000 0.822 54 A HN 0.562 nan 8.150 nan 0.000 0.444 55 F N -0.692 119.331 119.950 0.122 0.000 2.095 55 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 55 F C 2.111 178.051 175.800 0.233 0.000 1.104 55 F CA 2.022 60.115 58.000 0.155 0.000 1.232 55 F CB -0.684 38.415 39.000 0.165 0.000 0.987 55 F HN 0.369 nan 8.300 nan 0.000 0.475 56 Y N 0.842 121.168 120.300 0.043 0.000 2.165 56 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 56 Y C 2.037 177.940 175.900 0.004 0.000 1.155 56 Y CA 2.129 60.222 58.100 -0.010 0.000 1.164 56 Y CB -0.546 38.003 38.460 0.149 0.000 0.978 56 Y HN 0.150 nan 8.280 nan 0.000 0.513 57 L N -1.380 119.885 121.223 0.070 0.000 2.027 57 L HA -0.211 4.129 4.340 0.000 0.000 0.206 57 L C 2.356 179.204 176.870 -0.036 0.000 1.074 57 L CA 1.214 56.063 54.840 0.015 0.000 0.745 57 L CB -0.928 41.186 42.059 0.091 0.000 0.898 57 L HN 0.085 nan 8.230 nan 0.000 0.433 58 V N -0.806 119.084 119.914 -0.040 0.000 2.343 58 V HA -0.329 3.791 4.120 0.000 0.000 0.247 58 V C 2.261 178.322 176.094 -0.055 0.000 1.051 58 V CA 1.881 64.184 62.300 0.006 0.000 1.036 58 V CB -0.714 31.114 31.823 0.009 0.000 0.654 58 V HN 0.413 nan 8.190 nan 0.000 0.451 59 Y N 2.179 122.226 120.300 -0.422 0.000 2.114 59 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 59 Y C 2.874 178.577 175.900 -0.327 0.000 1.143 59 Y CA 2.452 60.261 58.100 -0.485 0.000 1.135 59 Y CB -0.721 37.209 38.460 -0.884 0.000 0.980 59 Y HN 0.426 nan 8.280 nan 0.000 0.499 60 T N -2.595 111.644 114.554 -0.523 0.000 2.777 60 T HA -0.269 4.081 4.350 0.000 0.000 0.266 60 T C 1.705 176.223 174.700 -0.304 0.000 1.040 60 T CA 1.248 63.046 62.100 -0.502 0.000 1.141 60 T CB -1.279 67.329 68.868 -0.433 0.000 0.868 60 T HN 0.662 nan 8.240 nan 0.000 0.444 61 W N 2.464 123.595 121.300 -0.281 0.000 2.355 61 W HA 0.110 4.770 4.660 0.000 0.000 0.309 61 W C 2.515 178.935 176.519 -0.165 0.000 1.206 61 W CA 1.468 58.708 57.345 -0.176 0.000 1.284 61 W CB -0.767 28.620 29.460 -0.121 0.000 1.145 61 W HN 0.307 nan 8.180 nan 0.000 0.502 62 G N -0.670 108.030 108.800 -0.166 0.000 2.418 62 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 62 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 62 G C 1.412 176.070 174.900 -0.403 0.000 1.158 62 G CA 1.663 46.558 45.100 -0.342 0.000 0.771 62 G HN 0.298 nan 8.290 nan 0.000 0.545 63 T N 0.959 115.259 114.554 -0.424 0.000 2.746 63 T HA -0.119 4.231 4.350 0.000 0.000 0.267 63 T C 2.483 177.040 174.700 -0.238 0.000 1.039 63 T CA 1.534 63.431 62.100 -0.338 0.000 1.142 63 T CB -0.206 68.346 68.868 -0.526 0.000 0.866 63 T HN 0.371 nan 8.240 nan 0.000 0.444 64 Q N 0.505 120.105 119.800 -0.334 0.000 2.050 64 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 64 Q C 2.447 178.247 176.000 -0.333 0.000 0.980 64 Q CA 1.454 57.084 55.803 -0.287 0.000 0.840 64 Q CB -0.247 28.325 28.738 -0.278 0.000 0.898 64 Q HN 0.426 nan 8.270 nan 0.000 0.424 65 E N 0.790 120.657 120.200 -0.555 0.000 2.160 65 E HA -0.201 4.149 4.350 0.000 0.000 0.195 65 E C 1.490 177.913 176.600 -0.295 0.000 0.991 65 E CA 0.961 57.027 56.400 -0.557 0.000 0.810 65 E CB -0.283 28.782 29.700 -1.059 0.000 0.742 65 E HN 0.331 nan 8.360 nan 0.000 0.466 66 F N 1.424 121.161 119.950 -0.354 0.000 2.113 66 F HA -0.064 4.463 4.527 0.000 0.000 0.297 66 F C 1.901 177.598 175.800 -0.171 0.000 1.103 66 F CA 1.660 59.524 58.000 -0.227 0.000 1.248 66 F CB -0.180 38.700 39.000 -0.200 0.000 0.999 66 F HN 0.011 nan 8.300 nan 0.000 0.475 67 E N 0.629 120.647 120.200 -0.304 0.000 2.051 67 E HA -0.235 4.115 4.350 0.000 0.000 0.192 67 E C 2.218 178.634 176.600 -0.307 0.000 0.991 67 E CA 1.280 57.476 56.400 -0.339 0.000 0.799 67 E CB -0.576 29.027 29.700 -0.161 0.000 0.748 67 E HN 0.456 nan 8.360 nan 0.000 0.449 68 K N 0.964 121.220 120.400 -0.239 0.000 2.044 68 K HA -0.146 4.174 4.320 0.000 0.000 0.210 68 K C 2.407 178.888 176.600 -0.198 0.000 1.049 68 K CA 1.749 57.923 56.287 -0.189 0.000 0.927 68 K CB -0.204 32.196 32.500 -0.167 0.000 0.713 68 K HN 0.112 nan 8.250 nan 0.000 0.443 69 S N 0.650 116.205 115.700 -0.241 0.000 2.507 69 S HA -0.088 4.382 4.470 0.000 0.000 0.235 69 S C 1.310 175.763 174.600 -0.245 0.000 0.988 69 S CA 0.948 59.021 58.200 -0.212 0.000 0.944 69 S CB -0.053 63.032 63.200 -0.190 0.000 0.762 69 S HN 0.222 nan 8.310 nan 0.000 0.526 70 K N 0.923 121.123 120.400 -0.332 0.000 2.417 70 K HA 0.176 4.496 4.320 0.000 0.000 0.196 70 K C 0.841 177.330 176.600 -0.185 0.000 1.023 70 K CA -0.093 56.017 56.287 -0.295 0.000 1.122 70 K CB 0.260 32.508 32.500 -0.419 0.000 0.850 70 K HN 0.633 nan 8.250 nan 0.000 0.521 71 R N -0.322 120.085 120.500 -0.154 0.000 3.076 71 R HA 0.378 4.718 4.340 0.000 0.000 0.239 71 R C -0.923 175.328 176.300 -0.081 0.000 1.392 71 R CA -1.175 54.860 56.100 -0.108 0.000 1.044 71 R CB 0.100 30.339 30.300 -0.101 0.000 1.389 71 R HN -0.330 nan 8.270 nan 0.000 0.498 72 K N 2.284 122.646 120.400 -0.065 0.000 4.788 72 K HA -0.185 4.135 4.320 0.000 0.000 0.269 72 K C -0.655 175.918 176.600 -0.046 0.000 0.678 72 K CA 0.834 57.091 56.287 -0.049 0.000 0.716 72 K CB -1.081 31.393 32.500 -0.044 0.000 2.155 72 K HN 0.611 nan 8.250 nan 0.000 0.370 73 N N 2.211 120.885 118.700 -0.043 0.000 3.112 73 N HA 0.141 4.881 4.740 0.000 0.000 0.270 73 N C -2.461 173.032 175.510 -0.028 0.000 1.385 73 N CA -1.419 51.609 53.050 -0.037 0.000 0.986 73 N CB 0.567 39.030 38.487 -0.040 0.000 1.261 73 N HN 0.166 nan 8.380 nan 0.000 0.495 74 P HA 0.206 nan 4.420 nan 0.000 0.264 74 P C -0.913 176.377 177.300 -0.017 0.000 1.236 74 P CA -0.003 63.086 63.100 -0.020 0.000 0.811 74 P CB 0.500 32.189 31.700 -0.018 0.000 0.840 75 A N 2.584 125.395 122.820 -0.016 0.000 2.398 75 A HA 0.833 5.153 4.320 0.000 0.000 0.301 75 A C -0.721 176.856 177.584 -0.011 0.000 1.041 75 A CA -0.073 51.956 52.037 -0.013 0.000 0.711 75 A CB 1.952 20.944 19.000 -0.013 0.000 1.240 75 A HN 0.759 nan 8.150 nan 0.000 0.420 76 A N 0.000 122.814 122.820 -0.009 0.000 2.254 76 A HA 0.000 4.320 4.320 0.000 0.000 0.244 76 A CA 0.000 nan 52.037 nan 0.000 0.836 76 A CB 0.000 19.000 19.000 0.000 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486