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_J DATA FIRST_RESID 1 DATA SEQUENCE VAPTLTARLY SLLFRRTSTF ALTIVVGALF FERAFDQGAD AIYEHINEGK DATA SEQUENCE LWKHIKHKYE NK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 A N 4.793 127.614 122.820 0.002 0.000 2.273 2 A HA 0.976 5.296 4.320 -0.000 0.000 0.315 2 A C -2.212 175.373 177.584 0.003 0.000 1.256 2 A CA -1.360 50.678 52.037 0.001 0.000 0.851 2 A CB 0.771 19.771 19.000 0.001 0.000 1.172 2 A HN 0.576 nan 8.150 nan 0.000 0.508 3 P HA 0.318 nan 4.420 nan 0.000 0.272 3 P C 0.833 178.137 177.300 0.006 0.000 1.230 3 P CA -0.131 62.974 63.100 0.007 0.000 0.788 3 P CB 0.602 32.309 31.700 0.010 0.000 0.949 4 T N -0.422 114.138 114.554 0.010 0.000 2.640 4 T HA -0.035 4.315 4.350 -0.000 0.000 0.316 4 T C 1.011 175.717 174.700 0.010 0.000 1.036 4 T CA -0.269 61.837 62.100 0.011 0.000 1.009 4 T CB 0.144 69.021 68.868 0.014 0.000 1.017 4 T HN 0.185 nan 8.240 nan 0.000 0.530 5 L N 1.026 122.256 121.223 0.012 0.000 2.044 5 L HA 0.068 4.408 4.340 -0.000 0.000 0.205 5 L C 2.955 179.831 176.870 0.010 0.000 1.075 5 L CA 2.620 57.464 54.840 0.006 0.000 0.747 5 L CB -1.418 40.648 42.059 0.011 0.000 0.903 5 L HN 1.068 nan 8.230 nan 0.000 0.435 6 T N -2.891 111.686 114.554 0.037 0.000 2.881 6 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 6 T C 1.875 176.621 174.700 0.077 0.000 1.068 6 T CA 0.944 63.088 62.100 0.073 0.000 1.131 6 T CB -0.795 68.131 68.868 0.097 0.000 0.871 6 T HN 0.340 nan 8.240 nan 0.000 0.479 7 A N 2.171 125.024 122.820 0.056 0.000 1.898 7 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 7 A C 2.563 180.185 177.584 0.063 0.000 1.181 7 A CA 0.964 53.046 52.037 0.076 0.000 0.620 7 A CB -0.411 18.615 19.000 0.044 0.000 0.819 7 A HN 0.290 nan 8.150 nan 0.000 0.442 8 R N -0.035 120.466 120.500 0.002 0.000 2.075 8 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 8 R C 2.021 178.246 176.300 -0.125 0.000 1.126 8 R CA 1.041 57.115 56.100 -0.043 0.000 0.963 8 R CB -1.326 28.946 30.300 -0.048 0.000 0.858 8 R HN 0.590 nan 8.270 nan 0.000 0.435 9 L N -0.504 120.613 121.223 -0.178 0.000 2.046 9 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 9 L C 2.359 178.827 176.870 -0.669 0.000 1.077 9 L CA 1.314 55.879 54.840 -0.458 0.000 0.747 9 L CB -0.573 41.213 42.059 -0.455 0.000 0.896 9 L HN 0.109 nan 8.230 nan 0.000 0.432 10 Y N 0.472 120.562 120.300 -0.350 0.000 2.070 10 Y HA -0.343 4.207 4.550 -0.000 0.000 0.280 10 Y C 3.025 178.873 175.900 -0.087 0.000 1.148 10 Y CA 1.846 59.879 58.100 -0.112 0.000 1.125 10 Y CB -0.563 37.924 38.460 0.046 0.000 0.975 10 Y HN 0.132 nan 8.280 nan 0.000 0.492 11 S N -0.437 115.133 115.700 -0.216 0.000 2.399 11 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 11 S C 1.926 176.386 174.600 -0.233 0.000 1.022 11 S CA 1.617 59.675 58.200 -0.235 0.000 0.983 11 S CB -0.562 62.614 63.200 -0.041 0.000 0.803 11 S HN 0.517 nan 8.310 nan 0.000 0.480 12 L N -0.224 120.860 121.223 -0.231 0.000 2.307 12 L HA 0.275 4.615 4.340 -0.000 0.000 0.211 12 L C 1.624 178.380 176.870 -0.191 0.000 1.099 12 L CA 0.592 55.318 54.840 -0.190 0.000 0.816 12 L CB 0.006 41.963 42.059 -0.170 0.000 0.952 12 L HN 0.342 nan 8.230 nan 0.000 0.455 13 L N -3.912 117.145 121.223 -0.277 0.000 3.066 13 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 13 L C 1.562 178.581 176.870 0.248 0.000 1.101 13 L CA -0.191 54.584 54.840 -0.108 0.000 1.022 13 L CB -0.046 41.903 42.059 -0.184 0.000 1.600 13 L HN -0.057 nan 8.230 nan 0.000 0.559 14 F N 0.705 120.694 119.950 0.064 0.000 2.446 14 F HA 0.189 4.716 4.527 -0.000 0.000 0.292 14 F C 2.593 178.337 175.800 -0.094 0.000 1.096 14 F CA 0.241 58.404 58.000 0.271 0.000 1.438 14 F CB -0.723 38.480 39.000 0.339 0.000 1.107 14 F HN -0.064 nan 8.300 nan 0.000 0.546 15 R N 0.769 121.085 120.500 -0.307 0.000 2.083 15 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 15 R C 0.632 176.871 176.300 -0.101 0.000 1.137 15 R CA 1.068 56.939 56.100 -0.382 0.000 0.951 15 R CB 0.019 29.960 30.300 -0.599 0.000 0.851 15 R HN 0.099 nan 8.270 nan 0.000 0.434 16 R N -0.001 120.474 120.500 -0.042 0.000 2.308 16 R HA 0.090 4.430 4.340 -0.000 0.000 0.305 16 R C 0.852 177.196 176.300 0.073 0.000 1.053 16 R CA -0.162 55.942 56.100 0.008 0.000 0.957 16 R CB 1.395 31.698 30.300 0.005 0.000 1.022 16 R HN 0.108 nan 8.270 nan 0.000 0.461 17 T N 0.588 115.172 114.554 0.050 0.000 2.833 17 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 17 T C 1.967 176.739 174.700 0.120 0.000 1.054 17 T CA 1.959 64.107 62.100 0.081 0.000 1.135 17 T CB -0.013 68.875 68.868 0.032 0.000 0.869 17 T HN 0.734 nan 8.240 nan 0.000 0.466 18 S N 0.792 116.539 115.700 0.078 0.000 2.345 18 S HA -0.133 4.337 4.470 -0.000 0.000 0.220 18 S C 2.266 176.913 174.600 0.078 0.000 1.031 18 S CA 1.785 60.024 58.200 0.064 0.000 0.996 18 S CB -1.121 62.101 63.200 0.037 0.000 0.882 18 S HN 0.395 nan 8.310 nan 0.000 0.445 19 T N 0.273 114.874 114.554 0.079 0.000 2.833 19 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 19 T C 1.302 176.081 174.700 0.131 0.000 1.054 19 T CA 1.317 63.461 62.100 0.073 0.000 1.135 19 T CB -0.715 68.178 68.868 0.041 0.000 0.869 19 T HN 0.478 nan 8.240 nan 0.000 0.466 20 F N 1.046 121.028 119.950 0.053 0.000 2.325 20 F HA 0.228 4.755 4.527 -0.000 0.000 0.299 20 F C 2.203 178.026 175.800 0.039 0.000 1.090 20 F CA 0.917 58.972 58.000 0.092 0.000 1.392 20 F CB -0.224 38.813 39.000 0.062 0.000 1.053 20 F HN 0.212 nan 8.300 nan 0.000 0.521 21 A N -0.304 122.575 122.820 0.099 0.000 1.975 21 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 21 A C 1.925 179.485 177.584 -0.040 0.000 1.170 21 A CA 0.948 52.993 52.037 0.013 0.000 0.656 21 A CB -0.859 18.183 19.000 0.069 0.000 0.821 21 A HN 0.419 nan 8.150 nan 0.000 0.449 22 L N -0.047 121.166 121.223 -0.016 0.000 2.017 22 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 22 L C 2.382 179.220 176.870 -0.054 0.000 1.073 22 L CA 2.808 57.636 54.840 -0.020 0.000 0.745 22 L CB -1.117 40.939 42.059 -0.005 0.000 0.894 22 L HN 0.330 nan 8.230 nan 0.000 0.432 23 T N 0.035 114.539 114.554 -0.082 0.000 2.759 23 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 23 T C 1.947 176.559 174.700 -0.147 0.000 1.042 23 T CA 2.071 64.107 62.100 -0.107 0.000 1.140 23 T CB -0.339 68.484 68.868 -0.076 0.000 0.864 23 T HN 0.343 nan 8.240 nan 0.000 0.455 24 I N 0.277 120.721 120.570 -0.210 0.000 2.500 24 I HA -0.077 4.093 4.170 -0.000 0.000 0.252 24 I C 2.371 178.430 176.117 -0.097 0.000 1.142 24 I CA 0.567 61.747 61.300 -0.201 0.000 1.451 24 I CB -0.249 37.587 38.000 -0.273 0.000 1.093 24 I HN 0.096 nan 8.210 nan 0.000 0.430 25 V N 0.539 120.416 119.914 -0.061 0.000 2.270 25 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 25 V C 2.420 178.532 176.094 0.030 0.000 1.043 25 V CA 1.557 63.852 62.300 -0.010 0.000 1.014 25 V CB -0.259 31.565 31.823 0.002 0.000 0.645 25 V HN 0.199 nan 8.190 nan 0.000 0.447 26 V N 0.805 120.731 119.914 0.020 0.000 2.427 26 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 26 V C 2.606 178.746 176.094 0.075 0.000 1.051 26 V CA 2.031 64.371 62.300 0.066 0.000 1.048 26 V CB -1.401 30.416 31.823 -0.011 0.000 0.666 26 V HN 0.611 nan 8.190 nan 0.000 0.456 27 G N -0.094 108.695 108.800 -0.017 0.000 2.421 27 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 27 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 27 G C 1.785 176.766 174.900 0.135 0.000 1.171 27 G CA 1.042 46.141 45.100 -0.002 0.000 0.775 27 G HN 0.600 nan 8.290 nan 0.000 0.543 28 A N 0.410 123.280 122.820 0.085 0.000 1.978 28 A HA 0.063 4.383 4.320 -0.000 0.000 0.220 28 A C 2.435 180.161 177.584 0.237 0.000 1.170 28 A CA 1.293 53.409 52.037 0.132 0.000 0.636 28 A CB -0.360 18.664 19.000 0.040 0.000 0.810 28 A HN 0.375 nan 8.150 nan 0.000 0.448 29 L N -2.314 119.045 121.223 0.227 0.000 2.093 29 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 29 L C 2.432 179.452 176.870 0.250 0.000 1.085 29 L CA 1.149 56.120 54.840 0.218 0.000 0.755 29 L CB -0.465 41.717 42.059 0.205 0.000 0.904 29 L HN 0.372 nan 8.230 nan 0.000 0.435 30 F N -0.800 119.205 119.950 0.091 0.000 2.163 30 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 30 F C 2.331 178.193 175.800 0.103 0.000 1.094 30 F CA 1.107 59.156 58.000 0.080 0.000 1.290 30 F CB -0.772 38.273 39.000 0.076 0.000 1.017 30 F HN -0.055 nan 8.300 nan 0.000 0.483 31 F N 1.158 121.246 119.950 0.231 0.000 2.126 31 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 31 F C 2.452 178.338 175.800 0.144 0.000 1.096 31 F CA 2.078 60.165 58.000 0.146 0.000 1.255 31 F CB -0.544 38.494 39.000 0.063 0.000 0.997 31 F HN 0.081 nan 8.300 nan 0.000 0.479 32 E N 0.399 120.705 120.200 0.177 0.000 2.038 32 E HA -0.311 4.039 4.350 -0.000 0.000 0.195 32 E C 2.552 179.147 176.600 -0.008 0.000 1.000 32 E CA 1.487 57.933 56.400 0.077 0.000 0.803 32 E CB -0.363 29.419 29.700 0.137 0.000 0.750 32 E HN 0.466 nan 8.360 nan 0.000 0.448 33 R N 0.112 120.604 120.500 -0.014 0.000 2.073 33 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 33 R C 2.234 178.494 176.300 -0.066 0.000 1.134 33 R CA 1.435 57.505 56.100 -0.050 0.000 0.952 33 R CB -0.354 29.891 30.300 -0.092 0.000 0.850 33 R HN 0.210 nan 8.270 nan 0.000 0.433 34 A N 0.436 123.214 122.820 -0.069 0.000 1.898 34 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 34 A C 2.001 179.514 177.584 -0.118 0.000 1.181 34 A CA 1.219 53.213 52.037 -0.072 0.000 0.620 34 A CB -0.779 18.207 19.000 -0.023 0.000 0.819 34 A HN 0.530 nan 8.150 nan 0.000 0.442 35 F N 1.071 120.778 119.950 -0.405 0.000 2.102 35 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 35 F C 1.873 177.540 175.800 -0.221 0.000 1.105 35 F CA 2.060 59.801 58.000 -0.432 0.000 1.239 35 F CB -0.127 38.350 39.000 -0.872 0.000 0.991 35 F HN 0.224 nan 8.300 nan 0.000 0.474 36 D N -0.136 120.203 120.400 -0.102 0.000 2.117 36 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 36 D C 2.235 178.442 176.300 -0.154 0.000 0.982 36 D CA 1.248 55.173 54.000 -0.124 0.000 0.828 36 D CB -0.384 40.408 40.800 -0.013 0.000 0.967 36 D HN 0.462 nan 8.370 nan 0.000 0.464 37 Q N -0.003 119.727 119.800 -0.117 0.000 2.084 37 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 37 Q C 2.224 178.156 176.000 -0.113 0.000 0.978 37 Q CA 1.386 57.134 55.803 -0.091 0.000 0.844 37 Q CB -0.230 28.467 28.738 -0.067 0.000 0.898 37 Q HN 0.259 nan 8.270 nan 0.000 0.426 38 G N 0.441 109.145 108.800 -0.162 0.000 2.433 38 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 38 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 38 G C 1.462 176.243 174.900 -0.199 0.000 1.186 38 G CA 0.862 45.864 45.100 -0.164 0.000 0.779 38 G HN 0.431 nan 8.290 nan 0.000 0.543 39 A N 0.945 123.549 122.820 -0.360 0.000 1.902 39 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 39 A C 2.100 179.608 177.584 -0.126 0.000 1.181 39 A CA 2.149 53.987 52.037 -0.330 0.000 0.623 39 A CB -0.444 18.187 19.000 -0.614 0.000 0.818 39 A HN 0.278 nan 8.150 nan 0.000 0.443 40 D N 0.028 120.363 120.400 -0.109 0.000 2.144 40 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 40 D C 2.218 178.559 176.300 0.069 0.000 0.984 40 D CA 1.473 55.472 54.000 -0.001 0.000 0.834 40 D CB -0.378 40.412 40.800 -0.017 0.000 0.955 40 D HN 0.422 nan 8.370 nan 0.000 0.465 41 A N 0.585 123.416 122.820 0.018 0.000 1.902 41 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 41 A C 2.364 179.994 177.584 0.076 0.000 1.181 41 A CA 0.803 52.864 52.037 0.041 0.000 0.623 41 A CB -0.611 18.384 19.000 -0.009 0.000 0.818 41 A HN 0.193 nan 8.150 nan 0.000 0.443 42 I N -2.131 118.468 120.570 0.048 0.000 2.179 42 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 42 I C 2.484 178.685 176.117 0.140 0.000 1.088 42 I CA 1.754 63.099 61.300 0.076 0.000 1.357 42 I CB -0.480 37.539 38.000 0.032 0.000 1.051 42 I HN 0.510 nan 8.210 nan 0.000 0.409 43 Y N 1.987 122.299 120.300 0.020 0.000 2.128 43 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 43 Y C 2.455 178.396 175.900 0.069 0.000 1.154 43 Y CA 1.858 59.977 58.100 0.032 0.000 1.149 43 Y CB -0.231 38.233 38.460 0.006 0.000 0.976 43 Y HN 0.171 nan 8.280 nan 0.000 0.505 44 E N -1.696 118.592 120.200 0.147 0.000 2.150 44 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 44 E C 1.913 178.586 176.600 0.122 0.000 0.985 44 E CA 1.196 57.681 56.400 0.142 0.000 0.814 44 E CB -0.263 29.579 29.700 0.237 0.000 0.752 44 E HN 0.593 nan 8.360 nan 0.000 0.466 45 H N 0.698 119.775 119.070 0.012 0.000 2.357 45 H HA -0.006 4.550 4.556 -0.000 0.000 0.301 45 H C 1.864 177.158 175.328 -0.056 0.000 1.082 45 H CA 1.424 57.454 56.048 -0.029 0.000 1.342 45 H CB -0.044 29.704 29.762 -0.024 0.000 1.389 45 H HN 0.060 nan 8.280 nan 0.000 0.511 46 I N 0.312 120.835 120.570 -0.078 0.000 2.423 46 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 46 I C 0.604 176.601 176.117 -0.199 0.000 1.151 46 I CA 1.193 62.410 61.300 -0.139 0.000 1.421 46 I CB -0.140 37.800 38.000 -0.101 0.000 1.079 46 I HN 0.369 nan 8.210 nan 0.000 0.431 47 N N 0.962 119.536 118.700 -0.211 0.000 2.401 47 N HA 0.078 4.818 4.740 -0.000 0.000 0.264 47 N C -0.136 175.365 175.510 -0.014 0.000 1.238 47 N CA -0.080 52.875 53.050 -0.158 0.000 0.889 47 N CB 0.355 38.672 38.487 -0.284 0.000 1.196 47 N HN 0.166 nan 8.380 nan 0.000 0.511 48 E N 0.239 120.362 120.200 -0.127 0.000 2.480 48 E HA 0.204 4.554 4.350 -0.000 0.000 0.258 48 E C 1.269 177.770 176.600 -0.164 0.000 0.984 48 E CA 1.150 57.397 56.400 -0.256 0.000 0.930 48 E CB 0.003 29.493 29.700 -0.351 0.000 0.936 48 E HN 0.492 nan 8.360 nan 0.000 0.466 49 G N 4.391 113.080 108.800 -0.185 0.000 2.199 49 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 49 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 49 G C 0.944 175.935 174.900 0.153 0.000 0.982 49 G CA 0.637 45.741 45.100 0.006 0.000 0.632 49 G HN 0.559 nan 8.290 nan 0.000 0.529 50 K N -0.446 120.086 120.400 0.220 0.000 2.308 50 K HA 0.365 4.685 4.320 -0.000 0.000 0.197 50 K C 1.181 177.855 176.600 0.124 0.000 1.049 50 K CA -0.021 56.345 56.287 0.132 0.000 0.991 50 K CB 0.315 32.851 32.500 0.059 0.000 0.836 50 K HN 0.383 nan 8.250 nan 0.000 0.500 51 L N 0.932 122.201 121.223 0.076 0.000 2.418 51 L HA 0.063 4.403 4.340 -0.000 0.000 0.265 51 L C 1.445 178.319 176.870 0.006 0.000 1.143 51 L CA -0.512 54.289 54.840 -0.065 0.000 0.809 51 L CB 0.495 42.346 42.059 -0.347 0.000 1.124 51 L HN 0.296 nan 8.230 nan 0.000 0.456 52 W N 3.146 124.412 121.300 -0.058 0.000 2.321 52 W HA -0.257 4.403 4.660 -0.000 0.000 0.306 52 W C 1.995 178.516 176.519 0.003 0.000 1.217 52 W CA 1.996 59.341 57.345 0.000 0.000 1.257 52 W CB 0.184 29.645 29.460 0.002 0.000 1.145 52 W HN 0.768 nan 8.180 nan 0.000 0.509 53 K N -0.430 119.902 120.400 -0.115 0.000 2.280 53 K HA -0.217 4.103 4.320 -0.000 0.000 0.202 53 K C 1.469 178.006 176.600 -0.105 0.000 1.047 53 K CA 2.000 58.186 56.287 -0.168 0.000 0.942 53 K CB -1.023 31.429 32.500 -0.080 0.000 0.739 53 K HN 0.342 nan 8.250 nan 0.000 0.457 54 H N 0.595 119.625 119.070 -0.066 0.000 2.482 54 H HA 0.120 4.676 4.556 -0.000 0.000 0.286 54 H C 2.012 177.327 175.328 -0.022 0.000 1.017 54 H CA 1.077 57.108 56.048 -0.028 0.000 1.322 54 H CB 0.157 29.913 29.762 -0.010 0.000 1.426 54 H HN 0.383 nan 8.280 nan 0.000 0.546 55 I N -1.784 118.739 120.570 -0.078 0.000 4.070 55 I HA 0.136 4.306 4.170 -0.000 0.000 0.328 55 I C 1.956 177.665 176.117 -0.680 0.000 1.298 55 I CA 0.065 61.190 61.300 -0.291 0.000 1.173 55 I CB 0.177 38.109 38.000 -0.114 0.000 1.051 55 I HN -0.083 nan 8.210 nan 0.000 0.409 56 K N 2.444 122.372 120.400 -0.786 0.000 2.077 56 K HA -0.301 4.019 4.320 -0.000 0.000 0.213 56 K C 2.386 178.680 176.600 -0.511 0.000 1.051 56 K CA 2.617 58.345 56.287 -0.932 0.000 0.929 56 K CB -0.577 31.409 32.500 -0.857 0.000 0.715 56 K HN 0.703 nan 8.250 nan 0.000 0.451 57 H N 0.182 119.061 119.070 -0.320 0.000 2.431 57 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 57 H C 1.257 176.422 175.328 -0.272 0.000 1.115 57 H CA 1.702 57.617 56.048 -0.222 0.000 1.277 57 H CB -0.313 29.346 29.762 -0.171 0.000 1.372 57 H HN 0.276 nan 8.280 nan 0.000 0.516 58 K N 0.169 119.901 120.400 -1.113 0.000 2.280 58 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 58 K C 0.866 177.005 176.600 -0.768 0.000 1.047 58 K CA 1.395 57.097 56.287 -0.976 0.000 0.942 58 K CB 0.024 31.700 32.500 -1.372 0.000 0.739 58 K HN 0.432 nan 8.250 nan 0.000 0.457 59 Y N 0.393 120.587 120.300 -0.177 0.000 2.426 59 Y HA 0.230 4.780 4.550 -0.000 0.000 0.249 59 Y C 0.562 176.465 175.900 0.006 0.000 1.103 59 Y CA -0.537 57.537 58.100 -0.043 0.000 1.256 59 Y CB 0.367 38.851 38.460 0.041 0.000 1.208 59 Y HN -0.041 nan 8.280 nan 0.000 0.519 60 E N 0.595 120.845 120.200 0.083 0.000 2.790 60 E HA 0.597 4.947 4.350 -0.000 0.000 0.256 60 E C 0.385 177.014 176.600 0.049 0.000 1.246 60 E CA 0.210 56.662 56.400 0.087 0.000 1.041 60 E CB 0.336 30.081 29.700 0.076 0.000 1.272 60 E HN 0.191 nan 8.360 nan 0.000 0.603 61 N N 0.874 119.602 118.700 0.048 0.000 3.873 61 N HA -0.054 4.686 4.740 -0.000 0.000 0.108 61 N C -0.357 175.174 175.510 0.035 0.000 0.818 61 N CA 0.078 53.148 53.050 0.034 0.000 3.310 61 N CB -0.861 nan 38.487 nan 0.000 1.214 61 N HN 0.207 nan 8.380 nan 0.000 0.815 62 K N 0.000 120.423 120.400 0.038 0.000 0.000 62 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 62 K CA 0.000 56.308 56.287 0.035 0.000 0.000 62 K CB 0.000 32.523 32.500 0.038 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000