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 1d6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLEKAYRIK KNADFQRIYK KGHSVANRQF VVYTCNNKEI DHFRLGISVS DATA SEQUENCE KKLGNAVLRN KIKRAIRENF KVHKSHILAK DIIVIARQPA KDMTTLQIQN DATA SEQUENCE SLEHVLKIAK VFNKKIK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 L N 0.025 121.231 121.223 -0.028 0.000 2.171 2 L HA 0.828 5.250 4.340 0.138 0.000 0.253 2 L C -0.895 175.922 176.870 -0.088 0.000 1.054 2 L CA -1.053 53.764 54.840 -0.039 0.000 0.927 2 L CB 0.863 42.906 42.059 -0.027 0.000 1.513 2 L HN 0.688 nan 8.230 nan 0.000 0.471 3 L N -0.922 120.210 121.223 -0.151 0.000 2.376 3 L HA 0.665 5.088 4.340 0.138 0.000 0.267 3 L C 0.134 176.758 176.870 -0.410 0.000 1.035 3 L CA -0.350 54.319 54.840 -0.285 0.000 0.800 3 L CB 2.178 44.016 42.059 -0.368 0.000 1.290 3 L HN 0.875 nan 8.230 nan 0.000 0.462 4 E N -0.483 119.407 120.200 -0.515 0.000 2.698 4 E HA 0.199 4.631 4.350 0.138 0.000 0.185 4 E C 0.263 176.480 176.600 -0.638 0.000 0.702 4 E CA -0.445 55.685 56.400 -0.449 0.000 1.104 4 E CB 1.091 30.636 29.700 -0.257 0.000 1.831 4 E HN 0.724 nan 8.360 nan 0.000 0.370 5 K N 0.184 120.430 120.400 -0.257 0.000 2.555 5 K HA 0.096 4.498 4.320 0.138 0.000 0.193 5 K C 1.459 177.988 176.600 -0.118 0.000 1.032 5 K CA 0.926 57.198 56.287 -0.026 0.000 1.004 5 K CB 0.056 32.544 32.500 -0.020 0.000 0.804 5 K HN 0.309 nan 8.250 nan 0.000 0.496 6 A N 2.344 124.911 122.820 -0.422 0.000 1.971 6 A HA -0.218 4.184 4.320 0.138 0.000 0.222 6 A C 1.607 178.940 177.584 -0.418 0.000 1.182 6 A CA 1.468 53.060 52.037 -0.743 0.000 0.649 6 A CB -0.976 17.216 19.000 -1.345 0.000 0.818 6 A HN 0.700 nan 8.150 nan 0.000 0.458 7 Y N -1.260 118.782 120.300 -0.430 0.000 2.596 7 Y HA 0.710 5.348 4.550 0.146 0.000 0.316 7 Y C 0.435 176.166 175.900 -0.282 0.000 1.156 7 Y CA -1.216 56.607 58.100 -0.461 0.000 1.300 7 Y CB -1.358 36.461 38.460 -1.067 0.000 1.130 7 Y HN 0.220 nan 8.280 nan 0.000 0.518 8 R N 0.476 121.024 120.500 0.081 0.000 2.930 8 R HA 0.781 5.204 4.340 0.138 0.000 0.257 8 R C -1.625 174.568 176.300 -0.177 0.000 1.107 8 R CA -0.791 55.252 56.100 -0.094 0.000 0.999 8 R CB 1.724 32.006 30.300 -0.029 0.000 1.209 8 R HN 0.237 nan 8.270 nan 0.000 0.486 9 I N 1.915 122.324 120.570 -0.269 0.000 2.497 9 I HA 0.327 4.579 4.170 0.138 0.000 0.284 9 I C -0.037 175.837 176.117 -0.404 0.000 1.060 9 I CA -0.383 60.649 61.300 -0.447 0.000 1.071 9 I CB 2.015 39.547 38.000 -0.780 0.000 1.216 9 I HN 0.494 nan 8.210 nan 0.000 0.442 10 K N 4.271 124.512 120.400 -0.265 0.000 2.520 10 K HA 0.322 4.724 4.320 0.138 0.000 0.206 10 K C 0.194 176.749 176.600 -0.075 0.000 1.122 10 K CA -0.145 56.066 56.287 -0.126 0.000 1.045 10 K CB 1.125 33.582 32.500 -0.072 0.000 0.932 10 K HN 0.442 nan 8.250 nan 0.000 0.571 11 K N 0.532 120.855 120.400 -0.128 0.000 2.307 11 K HA 0.209 4.611 4.320 0.138 0.000 0.239 11 K C 0.898 177.520 176.600 0.036 0.000 1.083 11 K CA -0.209 56.053 56.287 -0.043 0.000 0.913 11 K CB 1.062 33.526 32.500 -0.060 0.000 1.322 11 K HN -0.002 nan 8.250 nan 0.000 0.514 12 N N -0.565 118.169 118.700 0.057 0.000 2.428 12 N HA -0.030 4.793 4.740 0.138 0.000 0.181 12 N C 1.602 177.152 175.510 0.067 0.000 1.028 12 N CA 0.906 54.018 53.050 0.105 0.000 0.877 12 N CB -0.375 38.143 38.487 0.051 0.000 1.064 12 N HN 0.425 nan 8.380 nan 0.000 0.434 13 A N 0.816 123.651 122.820 0.024 0.000 1.948 13 A HA -0.207 4.196 4.320 0.138 0.000 0.220 13 A C 1.489 179.077 177.584 0.006 0.000 1.177 13 A CA 2.125 54.172 52.037 0.017 0.000 0.636 13 A CB -0.928 18.075 19.000 0.005 0.000 0.815 13 A HN 0.362 nan 8.150 nan 0.000 0.449 14 D N -1.820 118.552 120.400 -0.046 0.000 2.219 14 D HA -0.035 4.688 4.640 0.138 0.000 0.205 14 D C 1.257 177.487 176.300 -0.116 0.000 0.970 14 D CA 0.861 54.795 54.000 -0.110 0.000 0.851 14 D CB -0.168 40.497 40.800 -0.225 0.000 0.943 14 D HN 0.444 nan 8.370 nan 0.000 0.488 15 F N 0.293 120.177 119.950 -0.110 0.000 2.530 15 F HA 0.118 4.597 4.527 -0.079 0.000 0.292 15 F C 2.270 177.904 175.800 -0.276 0.000 1.109 15 F CA 0.398 58.261 58.000 -0.229 0.000 1.450 15 F CB -0.156 38.673 39.000 -0.284 0.000 1.114 15 F HN -0.082 nan 8.300 nan 0.000 0.560 16 Q N -0.135 119.702 119.800 0.061 0.000 2.212 16 Q HA -0.082 4.341 4.340 0.138 0.000 0.199 16 Q C 2.295 178.388 176.000 0.156 0.000 0.950 16 Q CA 0.686 56.536 55.803 0.078 0.000 0.863 16 Q CB -0.025 28.752 28.738 0.065 0.000 0.944 16 Q HN 0.101 nan 8.270 nan 0.000 0.465 17 R N 1.115 121.686 120.500 0.118 0.000 2.171 17 R HA -0.211 4.212 4.340 0.138 0.000 0.232 17 R C 2.464 178.878 176.300 0.190 0.000 1.116 17 R CA 2.338 58.511 56.100 0.122 0.000 0.901 17 R CB -0.981 29.369 30.300 0.083 0.000 0.850 17 R HN 0.539 nan 8.270 nan 0.000 0.431 18 I N -1.325 119.389 120.570 0.241 0.000 2.087 18 I HA -0.326 3.927 4.170 0.138 0.000 0.240 18 I C 2.125 178.509 176.117 0.444 0.000 1.054 18 I CA 1.955 63.456 61.300 0.335 0.000 1.311 18 I CB -1.726 36.526 38.000 0.420 0.000 1.024 18 I HN 0.131 nan 8.210 nan 0.000 0.402 19 Y N 1.705 122.163 120.300 0.263 0.000 2.556 19 Y HA -0.128 4.468 4.550 0.077 0.000 0.290 19 Y C 2.596 178.585 175.900 0.148 0.000 1.149 19 Y CA 0.914 59.168 58.100 0.256 0.000 1.329 19 Y CB -0.694 37.851 38.460 0.141 0.000 0.975 19 Y HN 0.264 nan 8.280 nan 0.000 0.561 20 K N 0.558 121.117 120.400 0.265 0.000 1.997 20 K HA -0.096 4.307 4.320 0.138 0.000 0.212 20 K C 1.447 178.111 176.600 0.106 0.000 1.033 20 K CA 1.447 57.827 56.287 0.155 0.000 0.950 20 K CB -0.085 32.489 32.500 0.124 0.000 0.751 20 K HN 0.074 nan 8.250 nan 0.000 0.444 21 K N -0.398 120.060 120.400 0.096 0.000 2.402 21 K HA 0.214 4.617 4.320 0.138 0.000 0.204 21 K C 0.203 176.842 176.600 0.065 0.000 1.056 21 K CA 0.006 56.331 56.287 0.064 0.000 1.069 21 K CB 0.812 33.345 32.500 0.054 0.000 0.888 21 K HN 0.336 nan 8.250 nan 0.000 0.546 22 G N 0.079 108.937 108.800 0.098 0.000 2.670 22 G HA2 -0.164 3.879 3.960 0.138 0.000 0.233 22 G HA3 -0.164 3.879 3.960 0.138 0.000 0.233 22 G C -0.952 173.961 174.900 0.021 0.000 1.251 22 G CA 0.097 45.256 45.100 0.099 0.000 0.849 22 G HN 0.479 nan 8.290 nan 0.000 0.588 23 H N -0.122 118.901 119.070 -0.079 0.000 2.685 23 H HA 0.495 5.132 4.556 0.136 0.000 0.286 23 H C 0.508 175.682 175.328 -0.256 0.000 1.102 23 H CA -0.342 55.620 56.048 -0.144 0.000 1.254 23 H CB 0.264 29.979 29.762 -0.078 0.000 1.397 23 H HN 0.509 nan 8.280 nan 0.000 0.473 24 S N 3.654 118.927 115.700 -0.712 0.000 2.616 24 S HA 0.564 5.117 4.470 0.138 0.000 0.277 24 S C 0.443 174.667 174.600 -0.626 0.000 1.234 24 S CA -0.087 57.562 58.200 -0.918 0.000 1.028 24 S CB 1.859 63.736 63.200 -2.203 0.000 0.988 24 S HN 0.589 nan 8.310 nan 0.000 0.522 25 V N -1.858 117.855 119.914 -0.335 0.000 5.412 25 V HA 1.047 5.249 4.120 0.138 0.000 0.289 25 V C -0.305 175.739 176.094 -0.084 0.000 1.523 25 V CA -0.717 61.485 62.300 -0.163 0.000 0.771 25 V CB 0.526 32.345 31.823 -0.006 0.000 1.379 25 V HN 2.133 nan 8.190 nan 0.000 0.431 26 A N 0.569 123.383 122.820 -0.010 0.000 2.272 26 A HA 0.493 4.896 4.320 0.138 0.000 0.286 26 A C -0.325 177.251 177.584 -0.014 0.000 0.977 26 A CA 0.003 52.038 52.037 -0.003 0.000 0.822 26 A CB -0.452 18.542 19.000 -0.010 0.000 0.955 26 A HN 1.475 nan 8.150 nan 0.000 0.349 27 N N 2.492 121.141 118.700 -0.086 0.000 2.297 27 N HA 0.070 4.893 4.740 0.138 0.000 0.204 27 N C 1.384 176.742 175.510 -0.252 0.000 1.036 27 N CA 1.605 54.411 53.050 -0.406 0.000 0.991 27 N CB -0.350 37.773 38.487 -0.605 0.000 1.198 27 N HN 0.821 nan 8.380 nan 0.000 0.515 28 R N -2.055 118.345 120.500 -0.166 0.000 2.302 28 R HA 0.337 4.759 4.340 0.138 0.000 0.187 28 R C 0.476 176.764 176.300 -0.020 0.000 0.904 28 R CA 0.160 56.209 56.100 -0.084 0.000 1.105 28 R CB 0.202 30.450 30.300 -0.086 0.000 1.239 28 R HN 0.190 nan 8.270 nan 0.000 0.620 29 Q N -0.124 119.686 119.800 0.017 0.000 2.028 29 Q HA 0.370 4.792 4.340 0.138 0.000 0.207 29 Q C -1.470 174.647 176.000 0.195 0.000 0.776 29 Q CA -0.207 55.631 55.803 0.059 0.000 1.015 29 Q CB 1.371 30.116 28.738 0.012 0.000 1.215 29 Q HN 0.062 nan 8.270 nan 0.000 0.445 30 F N 1.314 121.239 119.950 -0.041 0.000 2.569 30 F HA 0.674 5.307 4.527 0.176 0.000 0.312 30 F C -0.919 174.889 175.800 0.013 0.000 1.109 30 F CA -2.144 55.849 58.000 -0.012 0.000 0.919 30 F CB 1.755 40.739 39.000 -0.027 0.000 1.211 30 F HN -0.173 nan 8.300 nan 0.000 0.446 31 V N 4.521 124.345 119.914 -0.150 0.000 2.823 31 V HA 0.937 5.140 4.120 0.138 0.000 0.312 31 V C -1.669 174.324 176.094 -0.169 0.000 1.072 31 V CA -0.818 61.432 62.300 -0.083 0.000 0.937 31 V CB 1.662 33.533 31.823 0.081 0.000 1.013 31 V HN 0.799 nan 8.190 nan 0.000 0.430 32 V N 2.628 122.531 119.914 -0.019 0.000 2.531 32 V HA 0.681 4.883 4.120 0.138 0.000 0.301 32 V C -1.326 174.890 176.094 0.204 0.000 1.034 32 V CA -0.612 61.719 62.300 0.053 0.000 0.865 32 V CB 1.237 33.043 31.823 -0.027 0.000 0.995 32 V HN 0.877 nan 8.190 nan 0.000 0.424 33 Y N 3.162 123.480 120.300 0.029 0.000 2.341 33 Y HA 0.809 5.514 4.550 0.259 0.000 0.337 33 Y C 0.846 176.811 175.900 0.108 0.000 1.014 33 Y CA -0.095 58.052 58.100 0.079 0.000 1.111 33 Y CB 2.151 40.719 38.460 0.180 0.000 1.194 33 Y HN 1.050 nan 8.280 nan 0.000 0.462 34 T N -0.233 114.428 114.554 0.178 0.000 2.841 34 T HA 0.720 5.153 4.350 0.138 0.000 0.296 34 T C -1.118 173.661 174.700 0.132 0.000 1.166 34 T CA -0.833 61.356 62.100 0.149 0.000 1.007 34 T CB 1.610 70.544 68.868 0.110 0.000 1.253 34 T HN 0.785 nan 8.240 nan 0.000 0.511 35 C N 1.806 121.171 119.300 0.108 0.000 3.173 35 C HA 0.751 5.293 4.460 0.138 0.000 0.310 35 C C -1.100 173.926 174.990 0.061 0.000 1.306 35 C CA -0.320 58.752 59.018 0.089 0.000 1.426 35 C CB 0.424 28.223 27.740 0.099 0.000 1.800 35 C HN 1.206 nan 8.230 nan 0.000 0.470 36 N N 3.462 122.189 118.700 0.044 0.000 2.473 36 N HA -0.157 4.666 4.740 0.138 0.000 0.298 36 N C 0.591 176.114 175.510 0.022 0.000 1.390 36 N CA 1.112 54.178 53.050 0.027 0.000 0.659 36 N CB -0.392 38.110 38.487 0.025 0.000 0.968 36 N HN 0.910 nan 8.380 nan 0.000 0.508 37 N N 1.575 120.279 118.700 0.006 0.000 2.144 37 N HA -0.194 4.629 4.740 0.138 0.000 0.195 37 N C 0.609 176.129 175.510 0.016 0.000 1.006 37 N CA 1.697 54.748 53.050 0.001 0.000 0.880 37 N CB 0.045 38.523 38.487 -0.015 0.000 1.018 37 N HN 0.605 nan 8.380 nan 0.000 0.443 38 K N -0.579 119.829 120.400 0.013 0.000 3.009 38 K HA 0.106 4.509 4.320 0.138 0.000 0.228 38 K C -1.289 175.312 176.600 0.001 0.000 1.307 38 K CA 0.047 56.342 56.287 0.014 0.000 0.882 38 K CB 0.177 32.687 32.500 0.017 0.000 1.275 38 K HN -0.023 nan 8.250 nan 0.000 0.551 39 E N 3.320 123.519 120.200 -0.002 0.000 2.968 39 E HA 0.150 4.583 4.350 0.138 0.000 0.202 39 E C 0.131 176.711 176.600 -0.032 0.000 0.979 39 E CA -0.023 56.369 56.400 -0.012 0.000 1.192 39 E CB 0.581 30.280 29.700 -0.002 0.000 1.059 39 E HN 0.391 nan 8.360 nan 0.000 0.470 40 I N -2.072 118.464 120.570 -0.056 0.000 3.660 40 I HA 0.478 4.731 4.170 0.138 0.000 0.287 40 I C 0.178 176.151 176.117 -0.240 0.000 1.142 40 I CA -0.622 60.598 61.300 -0.133 0.000 1.121 40 I CB 0.796 38.746 38.000 -0.083 0.000 1.373 40 I HN -0.200 nan 8.210 nan 0.000 0.473 41 D N -0.888 119.186 120.400 -0.544 0.000 2.567 41 D HA 0.179 4.902 4.640 0.138 0.000 0.268 41 D C -0.972 174.932 176.300 -0.661 0.000 1.448 41 D CA 0.219 53.874 54.000 -0.575 0.000 0.811 41 D CB 0.593 41.045 40.800 -0.579 0.000 1.192 41 D HN 0.686 nan 8.370 nan 0.000 0.488 42 H N -0.408 118.608 119.070 -0.090 0.000 3.163 42 H HA 0.144 4.781 4.556 0.134 0.000 0.322 42 H C -0.574 174.645 175.328 -0.182 0.000 1.047 42 H CA -0.818 55.077 56.048 -0.256 0.000 1.418 42 H CB -0.714 28.867 29.762 -0.301 0.000 2.016 42 H HN -0.146 nan 8.280 nan 0.000 0.454 43 F N 1.083 121.149 119.950 0.192 0.000 2.604 43 F HA 0.271 4.872 4.527 0.125 0.000 0.337 43 F C 0.794 176.612 175.800 0.030 0.000 1.294 43 F CA -0.927 57.120 58.000 0.079 0.000 1.066 43 F CB -0.100 38.918 39.000 0.030 0.000 1.391 43 F HN 0.251 nan 8.300 nan 0.000 0.652 44 R N 3.938 124.485 120.500 0.080 0.000 2.816 44 R HA 0.044 4.466 4.340 0.138 0.000 0.344 44 R C -0.093 176.161 176.300 -0.077 0.000 1.065 44 R CA -0.019 56.069 56.100 -0.020 0.000 0.995 44 R CB -0.230 30.049 30.300 -0.034 0.000 0.984 44 R HN 0.759 nan 8.270 nan 0.000 0.435 45 L N 2.141 123.272 121.223 -0.153 0.000 2.380 45 L HA 0.321 4.744 4.340 0.138 0.000 0.273 45 L C 0.611 177.338 176.870 -0.239 0.000 1.138 45 L CA 0.180 54.844 54.840 -0.294 0.000 0.832 45 L CB 0.959 42.741 42.059 -0.461 0.000 1.124 45 L HN 0.672 nan 8.230 nan 0.000 0.454 46 G N 4.700 113.406 108.800 -0.157 0.000 2.672 46 G HA2 0.683 4.725 3.960 0.138 0.000 0.292 46 G HA3 0.683 4.725 3.960 0.138 0.000 0.292 46 G C -1.693 173.292 174.900 0.142 0.000 1.375 46 G CA -0.481 44.612 45.100 -0.013 0.000 0.890 46 G HN 0.485 nan 8.290 nan 0.000 0.476 47 I N 0.558 121.274 120.570 0.244 0.000 2.534 47 I HA 0.534 4.786 4.170 0.138 0.000 0.288 47 I C -0.351 175.857 176.117 0.152 0.000 1.077 47 I CA -0.345 61.076 61.300 0.203 0.000 1.051 47 I CB 2.493 40.594 38.000 0.168 0.000 1.234 47 I HN 0.393 nan 8.210 nan 0.000 0.425 48 S N 3.823 119.577 115.700 0.090 0.000 2.546 48 S HA 0.777 5.329 4.470 0.138 0.000 0.274 48 S C -1.159 173.463 174.600 0.036 0.000 1.121 48 S CA -0.529 57.659 58.200 -0.020 0.000 0.887 48 S CB 2.667 65.784 63.200 -0.139 0.000 1.094 48 S HN 0.335 nan 8.310 nan 0.000 0.474 49 V N 0.918 120.836 119.914 0.006 0.000 3.156 49 V HA 0.781 4.983 4.120 0.138 0.000 0.310 49 V C -0.169 175.929 176.094 0.007 0.000 1.234 49 V CA -0.409 61.914 62.300 0.038 0.000 1.065 49 V CB 2.453 34.303 31.823 0.045 0.000 1.088 49 V HN 0.829 nan 8.190 nan 0.000 0.451 50 S N 0.024 115.735 115.700 0.019 0.000 2.745 50 S HA 0.447 5.000 4.470 0.138 0.000 0.292 50 S C 0.474 175.073 174.600 -0.001 0.000 1.133 50 S CA -0.231 57.972 58.200 0.006 0.000 0.998 50 S CB 1.200 64.410 63.200 0.015 0.000 1.087 50 S HN 0.819 nan 8.310 nan 0.000 0.551 51 K N 0.719 121.115 120.400 -0.006 0.000 2.358 51 K HA 0.313 4.716 4.320 0.138 0.000 0.197 51 K C 0.729 177.327 176.600 -0.004 0.000 1.025 51 K CA 0.116 56.398 56.287 -0.007 0.000 1.104 51 K CB 0.138 32.631 32.500 -0.012 0.000 0.855 51 K HN 0.324 nan 8.250 nan 0.000 0.531 52 K N 0.502 120.902 120.400 -0.001 0.000 2.391 52 K HA 0.206 4.608 4.320 0.138 0.000 0.197 52 K C 1.534 178.134 176.600 0.001 0.000 1.087 52 K CA -0.150 56.137 56.287 -0.000 0.000 1.012 52 K CB 0.193 32.693 32.500 0.000 0.000 0.925 52 K HN -0.033 nan 8.250 nan 0.000 0.547 53 L N 0.099 121.324 121.223 0.004 0.000 1.980 53 L HA -0.329 4.094 4.340 0.138 0.000 0.232 53 L C 1.331 178.199 176.870 -0.002 0.000 1.092 53 L CA 2.417 57.259 54.840 0.003 0.000 0.808 53 L CB -0.292 41.772 42.059 0.007 0.000 0.908 53 L HN 0.414 nan 8.230 nan 0.000 0.442 54 G N -3.781 105.018 108.800 -0.002 0.000 2.528 54 G HA2 0.026 4.069 3.960 0.138 0.000 0.078 54 G HA3 0.026 4.069 3.960 0.138 0.000 0.078 54 G C -1.173 173.725 174.900 -0.003 0.000 1.008 54 G CA 0.079 45.177 45.100 -0.004 0.000 1.309 54 G HN 0.299 nan 8.290 nan 0.000 0.564 55 N N -0.039 118.658 118.700 -0.004 0.000 2.530 55 N HA 0.655 5.477 4.740 0.138 0.000 0.283 55 N C 1.399 176.908 175.510 -0.002 0.000 1.238 55 N CA 0.367 53.415 53.050 -0.003 0.000 0.971 55 N CB 1.665 40.150 38.487 -0.004 0.000 1.195 55 N HN 0.639 nan 8.380 nan 0.000 0.583 56 A N -0.294 122.525 122.820 -0.001 0.000 2.067 56 A HA -0.055 4.347 4.320 0.138 0.000 0.219 56 A C 1.949 179.534 177.584 0.001 0.000 1.158 56 A CA 1.081 53.119 52.037 0.002 0.000 0.661 56 A CB -0.686 18.315 19.000 0.002 0.000 0.801 56 A HN 0.416 nan 8.150 nan 0.000 0.452 57 V N -0.228 119.685 119.914 -0.001 0.000 2.626 57 V HA -0.139 4.064 4.120 0.138 0.000 0.252 57 V C 2.206 178.296 176.094 -0.007 0.000 1.067 57 V CA 1.728 64.025 62.300 -0.003 0.000 1.081 57 V CB -0.331 31.489 31.823 -0.005 0.000 0.686 57 V HN 0.609 nan 8.190 nan 0.000 0.468 58 L N 0.214 121.433 121.223 -0.008 0.000 2.127 58 L HA -0.018 4.405 4.340 0.138 0.000 0.203 58 L C 2.637 179.502 176.870 -0.008 0.000 1.080 58 L CA 1.570 56.402 54.840 -0.013 0.000 0.768 58 L CB -0.653 41.399 42.059 -0.012 0.000 0.924 58 L HN 0.343 nan 8.230 nan 0.000 0.444 59 R N -0.327 120.175 120.500 0.002 0.000 2.316 59 R HA -0.060 4.362 4.340 0.138 0.000 0.202 59 R C 1.491 177.803 176.300 0.019 0.000 1.029 59 R CA 0.789 56.897 56.100 0.014 0.000 1.018 59 R CB -0.272 30.036 30.300 0.014 0.000 0.888 59 R HN 0.355 nan 8.270 nan 0.000 0.471 60 N N 1.331 120.036 118.700 0.010 0.000 2.414 60 N HA -0.041 4.782 4.740 0.138 0.000 0.189 60 N C 1.233 176.747 175.510 0.006 0.000 1.039 60 N CA 0.823 53.881 53.050 0.013 0.000 0.889 60 N CB 0.051 38.543 38.487 0.009 0.000 1.085 60 N HN 0.108 nan 8.380 nan 0.000 0.442 61 K N 1.221 121.614 120.400 -0.010 0.000 2.059 61 K HA -0.032 4.370 4.320 0.138 0.000 0.212 61 K C 1.957 178.529 176.600 -0.046 0.000 1.050 61 K CA 1.136 57.407 56.287 -0.028 0.000 0.927 61 K CB -0.259 32.218 32.500 -0.039 0.000 0.714 61 K HN 0.128 nan 8.250 nan 0.000 0.447 62 I N 0.473 121.011 120.570 -0.052 0.000 2.567 62 I HA -0.295 3.957 4.170 0.138 0.000 0.257 62 I C 1.930 178.053 176.117 0.011 0.000 1.184 62 I CA 1.277 62.525 61.300 -0.085 0.000 1.451 62 I CB -0.010 37.956 38.000 -0.057 0.000 1.089 62 I HN 0.164 nan 8.210 nan 0.000 0.441 63 K N 0.119 120.545 120.400 0.044 0.000 2.063 63 K HA 0.063 4.466 4.320 0.138 0.000 0.204 63 K C 2.203 178.847 176.600 0.074 0.000 1.039 63 K CA 0.424 56.764 56.287 0.089 0.000 0.957 63 K CB -0.106 32.442 32.500 0.079 0.000 0.764 63 K HN 0.158 nan 8.250 nan 0.000 0.447 64 R N 1.265 121.790 120.500 0.042 0.000 2.132 64 R HA -0.153 4.270 4.340 0.138 0.000 0.233 64 R C 2.445 178.762 176.300 0.029 0.000 1.125 64 R CA 1.651 57.772 56.100 0.035 0.000 0.914 64 R CB -1.052 29.259 30.300 0.018 0.000 0.845 64 R HN 0.182 nan 8.270 nan 0.000 0.431 65 A N 0.954 123.772 122.820 -0.003 0.000 2.054 65 A HA -0.210 4.193 4.320 0.138 0.000 0.223 65 A C 2.169 179.744 177.584 -0.016 0.000 1.169 65 A CA 1.707 53.729 52.037 -0.025 0.000 0.655 65 A CB -0.491 18.466 19.000 -0.072 0.000 0.812 65 A HN 0.274 nan 8.150 nan 0.000 0.462 66 I N -1.460 119.121 120.570 0.018 0.000 2.400 66 I HA -0.032 4.221 4.170 0.138 0.000 0.248 66 I C 2.379 178.583 176.117 0.145 0.000 1.109 66 I CA 0.764 62.097 61.300 0.055 0.000 1.425 66 I CB -0.190 37.915 38.000 0.175 0.000 1.094 66 I HN 0.134 nan 8.210 nan 0.000 0.425 67 R N 0.270 120.858 120.500 0.147 0.000 2.316 67 R HA -0.058 4.365 4.340 0.138 0.000 0.202 67 R C 1.602 177.974 176.300 0.121 0.000 1.029 67 R CA 0.624 56.818 56.100 0.155 0.000 1.018 67 R CB -0.057 30.307 30.300 0.106 0.000 0.888 67 R HN 0.387 nan 8.270 nan 0.000 0.471 68 E N -0.372 119.881 120.200 0.087 0.000 2.307 68 E HA 0.013 4.446 4.350 0.138 0.000 0.195 68 E C 1.237 177.885 176.600 0.079 0.000 0.975 68 E CA 0.151 56.590 56.400 0.067 0.000 0.878 68 E CB 0.241 29.964 29.700 0.038 0.000 0.845 68 E HN 0.330 nan 8.360 nan 0.000 0.488 69 N N -0.193 118.556 118.700 0.082 0.000 2.178 69 N HA -0.079 4.744 4.740 0.138 0.000 0.189 69 N C 1.658 177.319 175.510 0.253 0.000 1.048 69 N CA 0.390 53.522 53.050 0.136 0.000 0.855 69 N CB -0.099 38.367 38.487 -0.035 0.000 1.028 69 N HN -0.033 nan 8.380 nan 0.000 0.441 70 F N 2.262 122.288 119.950 0.126 0.000 2.214 70 F HA -0.207 4.386 4.527 0.109 0.000 0.302 70 F C 2.417 178.245 175.800 0.046 0.000 1.063 70 F CA 1.155 59.193 58.000 0.065 0.000 1.319 70 F CB -0.455 38.550 39.000 0.009 0.000 1.046 70 F HN 0.091 nan 8.300 nan 0.000 0.505 71 K N 0.163 120.701 120.400 0.231 0.000 2.026 71 K HA -0.160 4.242 4.320 0.138 0.000 0.208 71 K C 2.157 178.807 176.600 0.082 0.000 1.048 71 K CA 1.741 58.108 56.287 0.133 0.000 0.929 71 K CB -0.310 32.250 32.500 0.099 0.000 0.713 71 K HN 0.239 nan 8.250 nan 0.000 0.439 72 V N -1.599 118.318 119.914 0.005 0.000 2.407 72 V HA -0.113 4.090 4.120 0.138 0.000 0.245 72 V C 1.621 177.468 176.094 -0.411 0.000 1.041 72 V CA 1.392 63.588 62.300 -0.173 0.000 1.040 72 V CB -0.677 30.967 31.823 -0.298 0.000 0.671 72 V HN 0.340 nan 8.190 nan 0.000 0.455 73 H N 0.547 119.461 119.070 -0.261 0.000 2.556 73 H HA 0.095 4.736 4.556 0.142 0.000 0.268 73 H C 2.036 177.401 175.328 0.060 0.000 0.996 73 H CA 0.873 56.761 56.048 -0.265 0.000 1.157 73 H CB 0.085 29.874 29.762 0.044 0.000 1.355 73 H HN 0.475 nan 8.280 nan 0.000 0.597 74 K N 1.313 121.799 120.400 0.143 0.000 2.074 74 K HA -0.115 4.287 4.320 0.138 0.000 0.209 74 K C 1.686 178.299 176.600 0.023 0.000 1.048 74 K CA 1.029 57.339 56.287 0.039 0.000 0.926 74 K CB -0.031 32.548 32.500 0.132 0.000 0.713 74 K HN 0.073 nan 8.250 nan 0.000 0.444 75 S N -0.238 115.625 115.700 0.271 0.000 2.634 75 S HA 0.095 4.647 4.470 0.138 0.000 0.221 75 S C 0.737 175.441 174.600 0.173 0.000 0.952 75 S CA -0.438 57.888 58.200 0.210 0.000 0.930 75 S CB -0.077 63.214 63.200 0.152 0.000 0.780 75 S HN 0.414 nan 8.310 nan 0.000 0.498 76 H N -1.147 117.967 119.070 0.072 0.000 2.885 76 H HA 0.279 4.918 4.556 0.138 0.000 0.260 76 H C -0.343 175.098 175.328 0.187 0.000 0.985 76 H CA -0.407 55.769 56.048 0.212 0.000 1.210 76 H CB 0.665 30.673 29.762 0.410 0.000 1.466 76 H HN 0.285 nan 8.280 nan 0.000 0.493 77 I N 3.698 124.290 120.570 0.038 0.000 2.472 77 I HA 0.021 4.274 4.170 0.138 0.000 0.290 77 I C -0.030 175.983 176.117 -0.174 0.000 1.016 77 I CA -0.448 60.729 61.300 -0.204 0.000 1.348 77 I CB 1.097 38.822 38.000 -0.458 0.000 1.417 77 I HN 0.031 nan 8.210 nan 0.000 0.521 78 L N 3.680 124.925 121.223 0.036 0.000 2.313 78 L HA 0.800 5.223 4.340 0.138 0.000 0.268 78 L C 0.144 177.191 176.870 0.294 0.000 1.010 78 L CA -1.289 53.667 54.840 0.194 0.000 0.814 78 L CB 0.276 42.414 42.059 0.131 0.000 1.304 78 L HN 0.594 nan 8.230 nan 0.000 0.441 79 A N 1.837 124.830 122.820 0.289 0.000 2.524 79 A HA 0.415 4.818 4.320 0.138 0.000 0.250 79 A C 0.536 178.188 177.584 0.114 0.000 1.078 79 A CA 0.355 52.504 52.037 0.187 0.000 0.761 79 A CB -0.449 18.569 19.000 0.029 0.000 1.012 79 A HN 0.944 nan 8.150 nan 0.000 0.500 80 K N 1.322 121.789 120.400 0.113 0.000 2.751 80 K HA 0.124 4.527 4.320 0.138 0.000 0.135 80 K C -1.012 175.642 176.600 0.091 0.000 1.656 80 K CA -0.067 56.267 56.287 0.079 0.000 0.608 80 K CB -1.727 30.812 32.500 0.065 0.000 1.381 80 K HN 0.525 nan 8.250 nan 0.000 0.347 81 D N 1.727 122.184 120.400 0.096 0.000 5.149 81 D HA -0.229 4.493 4.640 0.138 0.000 0.201 81 D C -0.200 176.162 176.300 0.103 0.000 0.960 81 D CA 1.287 55.342 54.000 0.092 0.000 1.121 81 D CB 0.163 41.021 40.800 0.097 0.000 1.010 81 D HN 0.517 nan 8.370 nan 0.000 0.557 82 I N 2.088 122.709 120.570 0.085 0.000 2.533 82 I HA 0.675 4.928 4.170 0.138 0.000 0.290 82 I C -1.108 175.045 176.117 0.060 0.000 1.056 82 I CA -0.802 60.546 61.300 0.080 0.000 1.057 82 I CB 1.219 39.251 38.000 0.054 0.000 1.240 82 I HN 0.534 nan 8.210 nan 0.000 0.423 83 I N 6.863 127.519 120.570 0.144 0.000 3.004 83 I HA 0.485 4.737 4.170 0.138 0.000 0.305 83 I C -0.962 175.246 176.117 0.151 0.000 1.312 83 I CA -1.088 60.310 61.300 0.162 0.000 0.992 83 I CB 2.384 40.510 38.000 0.209 0.000 1.282 83 I HN 0.429 nan 8.210 nan 0.000 0.449 84 V N 2.367 122.340 119.914 0.099 0.000 2.524 84 V HA 0.617 4.820 4.120 0.138 0.000 0.297 84 V C -0.925 175.042 176.094 -0.211 0.000 1.035 84 V CA -0.459 61.706 62.300 -0.225 0.000 0.867 84 V CB 1.450 33.115 31.823 -0.263 0.000 1.004 84 V HN 0.465 nan 8.190 nan 0.000 0.426 85 I N 3.379 123.780 120.570 -0.283 0.000 2.525 85 I HA 0.838 5.090 4.170 0.138 0.000 0.301 85 I C 0.679 176.823 176.117 0.045 0.000 0.992 85 I CA -1.264 59.990 61.300 -0.076 0.000 1.162 85 I CB 1.509 39.456 38.000 -0.089 0.000 1.332 85 I HN 0.855 nan 8.210 nan 0.000 0.458 86 A N 5.531 128.491 122.820 0.233 0.000 2.269 86 A HA 0.388 4.790 4.320 0.138 0.000 0.302 86 A C 1.287 178.970 177.584 0.165 0.000 1.266 86 A CA -0.480 51.757 52.037 0.333 0.000 0.894 86 A CB 0.456 19.597 19.000 0.235 0.000 1.147 86 A HN 0.698 nan 8.150 nan 0.000 0.537 87 R N 0.945 121.547 120.500 0.170 0.000 2.132 87 R HA -0.194 4.228 4.340 0.138 0.000 0.233 87 R C 1.533 177.867 176.300 0.056 0.000 1.125 87 R CA 2.457 58.611 56.100 0.089 0.000 0.914 87 R CB -0.273 30.074 30.300 0.078 0.000 0.845 87 R HN 1.023 nan 8.270 nan 0.000 0.431 88 Q N -3.269 116.560 119.800 0.049 0.000 2.648 88 Q HA -0.032 4.390 4.340 0.138 0.000 0.172 88 Q C -1.956 174.052 176.000 0.013 0.000 0.693 88 Q CA 0.027 55.845 55.803 0.026 0.000 0.825 88 Q CB -0.324 28.424 28.738 0.017 0.000 1.055 88 Q HN 0.203 nan 8.270 nan 0.000 0.371 89 P HA 0.173 nan 4.420 nan 0.000 0.242 89 P C 0.495 177.787 177.300 -0.013 0.000 1.197 89 P CA 1.348 64.447 63.100 -0.002 0.000 0.765 89 P CB 0.212 31.910 31.700 -0.003 0.000 0.936 90 A N 0.806 123.619 122.820 -0.010 0.000 2.235 90 A HA -0.102 4.301 4.320 0.138 0.000 0.208 90 A C 2.052 179.600 177.584 -0.061 0.000 1.172 90 A CA 0.823 52.831 52.037 -0.048 0.000 0.786 90 A CB -0.776 18.196 19.000 -0.047 0.000 0.804 90 A HN 0.281 nan 8.150 nan 0.000 0.479 91 K N 0.996 121.376 120.400 -0.034 0.000 2.097 91 K HA -0.179 4.223 4.320 0.138 0.000 0.205 91 K C 1.273 177.850 176.600 -0.038 0.000 1.050 91 K CA 1.662 57.929 56.287 -0.032 0.000 0.938 91 K CB -0.614 31.876 32.500 -0.017 0.000 0.718 91 K HN 0.481 nan 8.250 nan 0.000 0.442 92 D N 0.698 121.077 120.400 -0.035 0.000 2.263 92 D HA -0.158 4.565 4.640 0.138 0.000 0.208 92 D C 0.732 177.005 176.300 -0.045 0.000 0.971 92 D CA 0.791 54.771 54.000 -0.034 0.000 0.867 92 D CB -0.128 40.655 40.800 -0.028 0.000 0.929 92 D HN 0.259 nan 8.370 nan 0.000 0.492 93 M N 0.346 119.907 119.600 -0.064 0.000 2.167 93 M HA 0.229 4.792 4.480 0.138 0.000 0.300 93 M C 0.509 176.763 176.300 -0.077 0.000 1.171 93 M CA 0.291 55.541 55.300 -0.083 0.000 1.171 93 M CB 0.887 33.408 32.600 -0.132 0.000 1.396 93 M HN 0.124 nan 8.290 nan 0.000 0.466 94 T N -3.788 110.718 114.554 -0.078 0.000 2.742 94 T HA 0.265 4.698 4.350 0.138 0.000 0.282 94 T C 0.598 175.254 174.700 -0.073 0.000 1.025 94 T CA -0.868 61.194 62.100 -0.064 0.000 1.020 94 T CB 1.174 70.016 68.868 -0.044 0.000 1.317 94 T HN 0.552 nan 8.240 nan 0.000 0.538 95 T N 0.916 115.438 114.554 -0.054 0.000 3.077 95 T HA 0.016 4.448 4.350 0.138 0.000 0.269 95 T C 1.353 176.025 174.700 -0.047 0.000 1.146 95 T CA 0.465 62.536 62.100 -0.049 0.000 1.091 95 T CB -0.428 68.423 68.868 -0.029 0.000 0.892 95 T HN 0.416 nan 8.240 nan 0.000 0.533 96 L N 0.045 121.240 121.223 -0.046 0.000 2.286 96 L HA 0.148 4.570 4.340 0.138 0.000 0.203 96 L C 2.086 178.926 176.870 -0.050 0.000 1.068 96 L CA 1.292 56.109 54.840 -0.038 0.000 0.811 96 L CB -0.443 41.599 42.059 -0.028 0.000 0.989 96 L HN 0.273 nan 8.230 nan 0.000 0.467 97 Q N -0.060 119.701 119.800 -0.066 0.000 2.062 97 Q HA -0.107 4.316 4.340 0.138 0.000 0.196 97 Q C 2.157 178.079 176.000 -0.129 0.000 0.967 97 Q CA 1.277 57.032 55.803 -0.080 0.000 0.832 97 Q CB 0.052 28.744 28.738 -0.077 0.000 0.899 97 Q HN 0.433 nan 8.270 nan 0.000 0.442 98 I N 1.559 122.026 120.570 -0.172 0.000 2.185 98 I HA -0.370 3.883 4.170 0.138 0.000 0.246 98 I C 2.387 178.353 176.117 -0.252 0.000 1.088 98 I CA 1.622 62.747 61.300 -0.291 0.000 1.347 98 I CB -0.344 37.496 38.000 -0.267 0.000 1.041 98 I HN 0.254 nan 8.210 nan 0.000 0.415 99 Q N -0.074 119.643 119.800 -0.140 0.000 2.123 99 Q HA -0.115 4.308 4.340 0.138 0.000 0.199 99 Q C 1.772 177.736 176.000 -0.061 0.000 0.966 99 Q CA 0.940 56.690 55.803 -0.090 0.000 0.845 99 Q CB -0.212 28.500 28.738 -0.042 0.000 0.907 99 Q HN 0.484 nan 8.270 nan 0.000 0.439 100 N N 0.049 118.717 118.700 -0.053 0.000 2.550 100 N HA -0.011 4.811 4.740 0.138 0.000 0.186 100 N C 1.201 176.710 175.510 -0.002 0.000 1.110 100 N CA 0.505 53.544 53.050 -0.017 0.000 0.912 100 N CB 0.244 38.721 38.487 -0.017 0.000 0.968 100 N HN 0.110 nan 8.380 nan 0.000 0.448 101 S N 0.571 116.244 115.700 -0.044 0.000 2.362 101 S HA 0.035 4.588 4.470 0.138 0.000 0.221 101 S C 1.910 176.601 174.600 0.152 0.000 1.032 101 S CA 0.488 58.695 58.200 0.013 0.000 0.973 101 S CB -0.027 63.070 63.200 -0.171 0.000 0.849 101 S HN 0.186 nan 8.310 nan 0.000 0.465 102 L N 1.883 123.170 121.223 0.106 0.000 2.353 102 L HA 0.020 4.443 4.340 0.138 0.000 0.220 102 L C 2.110 179.029 176.870 0.082 0.000 1.133 102 L CA 1.080 55.959 54.840 0.065 0.000 0.798 102 L CB -0.609 41.360 42.059 -0.150 0.000 0.922 102 L HN 0.228 nan 8.230 nan 0.000 0.445 103 E N -1.257 118.995 120.200 0.088 0.000 2.516 103 E HA -0.166 4.266 4.350 0.138 0.000 0.199 103 E C 1.184 177.885 176.600 0.167 0.000 1.069 103 E CA 0.613 57.077 56.400 0.106 0.000 0.876 103 E CB 0.176 29.917 29.700 0.069 0.000 0.843 103 E HN 0.727 nan 8.360 nan 0.000 0.530 104 H N -2.129 116.986 119.070 0.074 0.000 2.809 104 H HA 0.063 4.701 4.556 0.136 0.000 0.150 104 H C 1.860 177.235 175.328 0.079 0.000 1.073 104 H CA 0.351 56.443 56.048 0.073 0.000 1.099 104 H CB -0.132 29.666 29.762 0.060 0.000 1.078 104 H HN -0.069 nan 8.280 nan 0.000 0.337 105 V N 1.714 121.889 119.914 0.436 0.000 2.252 105 V HA -0.290 3.912 4.120 0.138 0.000 0.255 105 V C 2.555 178.743 176.094 0.155 0.000 1.071 105 V CA 2.474 64.933 62.300 0.265 0.000 1.050 105 V CB -0.795 31.110 31.823 0.137 0.000 0.654 105 V HN 0.560 nan 8.190 nan 0.000 0.448 106 L N 1.009 122.294 121.223 0.103 0.000 2.046 106 L HA -0.164 4.259 4.340 0.138 0.000 0.208 106 L C 2.433 179.341 176.870 0.062 0.000 1.077 106 L CA 2.873 57.712 54.840 -0.002 0.000 0.747 106 L CB -1.450 40.530 42.059 -0.133 0.000 0.896 106 L HN 0.533 nan 8.230 nan 0.000 0.432 107 K N -0.198 120.310 120.400 0.181 0.000 2.360 107 K HA -0.141 4.261 4.320 0.138 0.000 0.201 107 K C 1.701 178.374 176.600 0.122 0.000 1.046 107 K CA 1.784 58.209 56.287 0.229 0.000 0.940 107 K CB -0.265 32.325 32.500 0.151 0.000 0.748 107 K HN 0.615 nan 8.250 nan 0.000 0.465 108 I N 0.358 120.989 120.570 0.102 0.000 3.081 108 I HA -0.009 4.244 4.170 0.138 0.000 0.274 108 I C 2.425 178.591 176.117 0.083 0.000 1.178 108 I CA 0.525 61.875 61.300 0.084 0.000 1.460 108 I CB -0.329 37.745 38.000 0.123 0.000 1.137 108 I HN 0.177 nan 8.210 nan 0.000 0.443 109 A N 0.985 123.848 122.820 0.072 0.000 1.948 109 A HA -0.287 4.115 4.320 0.138 0.000 0.220 109 A C 1.687 179.293 177.584 0.036 0.000 1.177 109 A CA 2.171 54.243 52.037 0.059 0.000 0.636 109 A CB -0.308 18.707 19.000 0.025 0.000 0.815 109 A HN 0.479 nan 8.150 nan 0.000 0.449 110 K N -3.022 117.397 120.400 0.032 0.000 3.395 110 K HA -0.113 4.289 4.320 0.138 0.000 0.293 110 K C 0.313 176.928 176.600 0.024 0.000 1.344 110 K CA 0.744 57.055 56.287 0.039 0.000 0.864 110 K CB -2.348 30.155 32.500 0.004 0.000 1.483 110 K HN 0.906 nan 8.250 nan 0.000 0.497 111 V N -1.061 118.819 119.914 -0.056 0.000 3.415 111 V HA 0.429 4.632 4.120 0.138 0.000 0.325 111 V C -0.024 175.961 176.094 -0.183 0.000 1.313 111 V CA 0.072 62.300 62.300 -0.120 0.000 1.228 111 V CB -0.645 31.080 31.823 -0.162 0.000 1.131 111 V HN 0.157 nan 8.190 nan 0.000 0.433 112 F N 1.378 121.366 119.950 0.064 0.000 2.507 112 F HA 0.594 5.212 4.527 0.152 0.000 0.328 112 F C 1.208 177.040 175.800 0.054 0.000 1.136 112 F CA -1.773 56.271 58.000 0.072 0.000 0.930 112 F CB 1.730 40.771 39.000 0.069 0.000 1.166 112 F HN -0.097 nan 8.300 nan 0.000 0.436 113 N N 2.108 120.977 118.700 0.281 0.000 2.192 113 N HA -0.171 4.651 4.740 0.138 0.000 0.188 113 N C 1.337 176.914 175.510 0.110 0.000 1.013 113 N CA 1.435 54.574 53.050 0.148 0.000 0.863 113 N CB 0.379 38.930 38.487 0.106 0.000 0.990 113 N HN 0.565 nan 8.380 nan 0.000 0.430 114 K N -1.223 119.245 120.400 0.113 0.000 2.948 114 K HA 0.071 4.474 4.320 0.138 0.000 0.182 114 K C -0.666 175.926 176.600 -0.013 0.000 1.750 114 K CA -0.076 56.237 56.287 0.043 0.000 1.390 114 K CB 1.447 33.953 32.500 0.009 0.000 1.986 114 K HN -0.111 nan 8.250 nan 0.000 0.628 115 K N 1.989 122.311 120.400 -0.129 0.000 3.186 115 K HA -0.040 4.363 4.320 0.138 0.000 0.992 115 K C -0.805 175.631 176.600 -0.273 0.000 1.173 115 K CA 0.045 56.065 56.287 -0.445 0.000 1.156 115 K CB -0.871 31.451 32.500 -0.297 0.000 3.174 115 K HN 0.176 nan 8.250 nan 0.000 0.166 116 I N 3.155 123.572 120.570 -0.254 0.000 2.938 116 I HA 0.027 4.279 4.170 0.138 0.000 0.285 116 I C 1.351 177.402 176.117 -0.109 0.000 1.182 116 I CA 0.383 61.612 61.300 -0.118 0.000 1.388 116 I CB 0.554 38.529 38.000 -0.041 0.000 1.390 116 I HN 0.402 nan 8.210 nan 0.000 0.600 117 K N 0.000 120.362 120.400 -0.063 0.000 2.780 117 K HA 0.000 4.403 4.320 0.138 0.000 0.191 117 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 117 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543