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 2wrr_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 R N 2.047 122.548 120.500 0.002 0.000 2.488 3 R HA 0.421 4.761 4.340 0.000 0.000 0.306 3 R C 0.398 176.700 176.300 0.003 0.000 1.271 3 R CA 0.298 56.400 56.100 0.003 0.000 1.022 3 R CB -0.068 30.233 30.300 0.002 0.000 1.054 3 R HN 0.266 nan 8.270 nan 0.000 0.500 4 A N 5.761 128.583 122.820 0.004 0.000 2.728 4 A HA 0.030 4.350 4.320 0.000 0.000 0.258 4 A C 0.378 177.965 177.584 0.005 0.000 1.454 4 A CA -0.479 51.560 52.037 0.004 0.000 1.146 4 A CB -0.506 18.497 19.000 0.005 0.000 0.985 4 A HN 0.844 nan 8.150 nan 0.000 0.603 5 K N -1.015 119.388 120.400 0.005 0.000 2.485 5 K HA -0.037 4.283 4.320 0.000 0.000 0.271 5 K C 0.773 177.378 176.600 0.008 0.000 0.967 5 K CA 1.022 57.312 56.287 0.006 0.000 0.915 5 K CB -0.202 32.300 32.500 0.004 0.000 0.930 5 K HN 0.085 nan 8.250 nan 0.000 0.527 6 T N 0.509 115.068 114.554 0.009 0.000 2.614 6 T HA -0.007 4.343 4.350 0.000 0.000 0.263 6 T C 1.131 175.838 174.700 0.012 0.000 1.055 6 T CA 1.477 63.584 62.100 0.012 0.000 1.162 6 T CB -1.073 67.803 68.868 0.014 0.000 0.863 6 T HN 0.974 nan 8.240 nan 0.000 0.414 7 G N 0.224 109.029 108.800 0.009 0.000 2.641 7 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 7 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 7 G C 0.913 175.819 174.900 0.010 0.000 1.315 7 G CA -0.181 44.924 45.100 0.008 0.000 0.907 7 G HN 0.386 nan 8.290 nan 0.000 0.572 8 V N 1.003 120.923 119.914 0.009 0.000 2.313 8 V HA -0.285 3.835 4.120 0.000 0.000 0.253 8 V C 3.252 179.358 176.094 0.020 0.000 1.070 8 V CA 4.131 66.438 62.300 0.012 0.000 1.057 8 V CB -1.015 30.813 31.823 0.009 0.000 0.653 8 V HN 1.780 nan 8.190 nan 0.000 0.450 9 V N -0.548 119.379 119.914 0.021 0.000 2.241 9 V HA -0.497 3.623 4.120 0.000 0.000 0.256 9 V C 2.335 178.458 176.094 0.047 0.000 1.060 9 V CA 3.059 65.376 62.300 0.028 0.000 1.065 9 V CB -1.517 30.321 31.823 0.025 0.000 0.685 9 V HN 0.567 nan 8.190 nan 0.000 0.467 10 R N 0.181 120.720 120.500 0.065 0.000 2.112 10 R HA -0.261 4.079 4.340 0.000 0.000 0.242 10 R C 2.733 179.127 176.300 0.157 0.000 1.137 10 R CA 2.459 58.637 56.100 0.129 0.000 0.944 10 R CB -0.518 29.854 30.300 0.119 0.000 0.857 10 R HN 0.657 nan 8.270 nan 0.000 0.435 11 R N 0.479 121.026 120.500 0.079 0.000 2.134 11 R HA -0.208 4.132 4.340 0.000 0.000 0.248 11 R C 2.201 178.549 176.300 0.080 0.000 1.143 11 R CA 2.228 58.364 56.100 0.061 0.000 0.957 11 R CB -0.211 30.104 30.300 0.024 0.000 0.867 11 R HN 0.338 nan 8.270 nan 0.000 0.441 12 R N -0.119 120.415 120.500 0.057 0.000 2.152 12 R HA -0.061 4.279 4.340 0.000 0.000 0.232 12 R C 1.939 178.261 176.300 0.036 0.000 1.117 12 R CA 1.006 57.129 56.100 0.038 0.000 0.981 12 R CB 0.008 30.321 30.300 0.022 0.000 0.870 12 R HN 0.124 nan 8.270 nan 0.000 0.451 13 K N -0.508 119.927 120.400 0.058 0.000 2.305 13 K HA -0.012 4.308 4.320 0.000 0.000 0.199 13 K C 1.312 177.866 176.600 -0.078 0.000 1.047 13 K CA 1.220 57.504 56.287 -0.004 0.000 0.976 13 K CB -0.010 32.486 32.500 -0.007 0.000 0.765 13 K HN 0.361 nan 8.250 nan 0.000 0.474 14 H N 1.134 120.202 119.070 -0.004 0.000 2.379 14 H HA 0.076 4.632 4.556 0.000 0.000 0.308 14 H C 1.823 177.143 175.328 -0.013 0.000 1.047 14 H CA 1.231 57.276 56.048 -0.005 0.000 1.371 14 H CB 0.123 29.886 29.762 0.001 0.000 1.449 14 H HN 0.125 nan 8.280 nan 0.000 0.564 15 K N 1.294 121.764 120.400 0.116 0.000 2.362 15 K HA -0.145 4.175 4.320 0.000 0.000 0.202 15 K C 1.129 177.736 176.600 0.013 0.000 1.045 15 K CA 1.422 57.738 56.287 0.049 0.000 0.936 15 K CB -0.085 32.433 32.500 0.030 0.000 0.747 15 K HN 0.118 nan 8.250 nan 0.000 0.467 16 K N 0.181 120.583 120.400 0.004 0.000 2.611 16 K HA 0.023 4.343 4.320 0.000 0.000 0.193 16 K C 0.499 177.071 176.600 -0.047 0.000 1.026 16 K CA 0.209 56.480 56.287 -0.025 0.000 1.063 16 K CB 0.105 32.586 32.500 -0.032 0.000 0.839 16 K HN 0.193 nan 8.250 nan 0.000 0.505 17 I N -1.273 119.272 120.570 -0.041 0.000 3.746 17 I HA -0.113 4.057 4.170 0.000 0.000 0.262 17 I C 1.456 177.542 176.117 -0.052 0.000 1.153 17 I CA 0.053 61.317 61.300 -0.061 0.000 1.395 17 I CB -0.202 37.756 38.000 -0.070 0.000 1.589 17 I HN -0.073 nan 8.210 nan 0.000 0.441 18 L N 1.398 122.609 121.223 -0.021 0.000 2.030 18 L HA -0.356 3.984 4.340 0.000 0.000 0.222 18 L C 2.367 179.194 176.870 -0.072 0.000 1.082 18 L CA 2.189 57.014 54.840 -0.025 0.000 0.785 18 L CB -1.308 40.748 42.059 -0.005 0.000 0.895 18 L HN 0.374 nan 8.230 nan 0.000 0.439 19 K N -0.598 119.762 120.400 -0.067 0.000 2.032 19 K HA -0.182 4.138 4.320 0.000 0.000 0.209 19 K C 1.989 178.510 176.600 -0.132 0.000 1.048 19 K CA 0.934 57.169 56.287 -0.087 0.000 0.927 19 K CB -0.226 32.239 32.500 -0.060 0.000 0.712 19 K HN 0.203 nan 8.250 nan 0.000 0.441 20 L N 0.489 121.640 121.223 -0.121 0.000 2.129 20 L HA -0.150 4.190 4.340 0.000 0.000 0.212 20 L C 1.445 178.150 176.870 -0.275 0.000 1.087 20 L CA 1.293 56.048 54.840 -0.141 0.000 0.757 20 L CB -1.278 40.722 42.059 -0.097 0.000 0.896 20 L HN 0.108 nan 8.230 nan 0.000 0.434 21 A N 0.411 123.029 122.820 -0.338 0.000 3.175 21 A HA 0.300 4.620 4.320 0.000 0.000 0.289 21 A C 0.242 177.396 177.584 -0.716 0.000 1.429 21 A CA -0.343 51.236 52.037 -0.764 0.000 1.155 21 A CB -0.214 18.671 19.000 -0.190 0.000 1.169 21 A HN -0.061 nan 8.150 nan 0.000 0.574 22 K N -0.282 119.733 120.400 -0.641 0.000 2.164 22 K HA 0.630 4.950 4.320 0.000 0.000 0.258 22 K C 0.919 177.362 176.600 -0.263 0.000 0.951 22 K CA 0.219 56.308 56.287 -0.330 0.000 0.844 22 K CB 1.646 34.032 32.500 -0.189 0.000 1.099 22 K HN 1.053 nan 8.250 nan 0.000 0.435 23 G N 1.572 110.326 108.800 -0.077 0.000 2.175 23 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 23 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 23 G C -0.168 174.876 174.900 0.240 0.000 0.982 23 G CA -0.126 45.002 45.100 0.047 0.000 0.641 23 G HN 0.567 nan 8.290 nan 0.000 0.527 24 Y N -0.502 119.826 120.300 0.046 0.000 2.319 24 Y HA 0.375 4.925 4.550 0.000 0.000 0.328 24 Y C 0.778 176.758 175.900 0.132 0.000 1.133 24 Y CA -1.304 56.855 58.100 0.099 0.000 1.265 24 Y CB 0.755 39.261 38.460 0.078 0.000 1.218 24 Y HN 0.216 nan 8.280 nan 0.000 0.508 25 W N 3.976 125.364 121.300 0.146 0.000 2.238 25 W HA 0.341 5.001 4.660 0.000 0.000 0.321 25 W C 0.405 176.963 176.519 0.067 0.000 1.293 25 W CA 0.976 58.368 57.345 0.080 0.000 1.204 25 W CB 0.449 29.934 29.460 0.043 0.000 1.167 25 W HN 0.881 nan 8.180 nan 0.000 0.553 26 G N 3.781 112.808 108.800 0.378 0.000 2.553 26 G HA2 -0.324 3.636 3.960 0.000 0.000 0.242 26 G HA3 -0.324 3.636 3.960 0.000 0.000 0.242 26 G C -0.214 174.787 174.900 0.168 0.000 1.277 26 G CA 0.052 45.337 45.100 0.309 0.000 0.910 26 G HN 0.533 nan 8.290 nan 0.000 0.576 27 L N 1.192 122.501 121.223 0.143 0.000 2.645 27 L HA 0.301 4.641 4.340 0.000 0.000 0.235 27 L C 2.632 179.573 176.870 0.117 0.000 1.150 27 L CA 0.754 55.656 54.840 0.105 0.000 0.911 27 L CB -0.127 41.982 42.059 0.082 0.000 1.077 27 L HN 0.490 nan 8.230 nan 0.000 0.438 28 R N -0.965 119.627 120.500 0.154 0.000 2.313 28 R HA 0.076 4.416 4.340 0.000 0.000 0.199 28 R C 1.161 177.603 176.300 0.236 0.000 0.958 28 R CA 0.902 57.104 56.100 0.171 0.000 1.047 28 R CB 0.010 30.403 30.300 0.154 0.000 0.955 28 R HN 0.426 nan 8.270 nan 0.000 0.481 29 S N -1.131 114.676 115.700 0.179 0.000 2.900 29 S HA 0.244 4.714 4.470 0.000 0.000 0.253 29 S C 0.854 175.486 174.600 0.054 0.000 1.029 29 S CA -0.663 57.609 58.200 0.120 0.000 1.096 29 S CB 0.539 63.813 63.200 0.123 0.000 1.067 29 S HN 0.030 nan 8.310 nan 0.000 0.610 30 K N 0.902 121.339 120.400 0.062 0.000 2.585 30 K HA 0.280 4.600 4.320 0.000 0.000 0.210 30 K C 0.308 176.935 176.600 0.045 0.000 1.504 30 K CA 0.154 56.464 56.287 0.039 0.000 1.029 30 K CB 0.312 32.832 32.500 0.033 0.000 1.332 30 K HN 0.273 nan 8.250 nan 0.000 0.569 31 S N 0.858 116.595 115.700 0.062 0.000 2.430 31 S HA 0.449 4.919 4.470 0.000 0.000 0.289 31 S C 1.492 176.144 174.600 0.086 0.000 1.143 31 S CA -0.274 57.966 58.200 0.066 0.000 1.067 31 S CB -0.439 62.803 63.200 0.069 0.000 0.964 31 S HN 0.214 nan 8.310 nan 0.000 0.485 32 F N 5.915 125.928 119.950 0.105 0.000 2.063 32 F HA -0.181 4.346 4.527 0.000 0.000 0.298 32 F C 2.209 178.111 175.800 0.169 0.000 1.109 32 F CA 2.227 60.347 58.000 0.200 0.000 1.212 32 F CB -1.351 37.859 39.000 0.350 0.000 0.973 32 F HN 0.855 nan 8.300 nan 0.000 0.480 33 R N -0.054 120.535 120.500 0.147 0.000 2.187 33 R HA -0.122 4.218 4.340 0.000 0.000 0.215 33 R C 2.162 178.536 176.300 0.123 0.000 1.106 33 R CA 1.233 57.415 56.100 0.137 0.000 0.869 33 R CB -0.877 29.487 30.300 0.106 0.000 0.789 33 R HN 0.374 nan 8.270 nan 0.000 0.447 34 K N 0.756 121.218 120.400 0.103 0.000 2.049 34 K HA -0.259 4.061 4.320 0.000 0.000 0.219 34 K C 2.197 178.855 176.600 0.097 0.000 1.056 34 K CA 1.980 58.327 56.287 0.099 0.000 0.946 34 K CB -0.872 31.680 32.500 0.087 0.000 0.723 34 K HN 0.362 nan 8.250 nan 0.000 0.453 35 A N 1.514 124.392 122.820 0.096 0.000 1.859 35 A HA -0.287 4.033 4.320 0.000 0.000 0.218 35 A C 2.321 179.922 177.584 0.027 0.000 1.209 35 A CA 2.424 54.522 52.037 0.102 0.000 0.639 35 A CB -0.813 18.237 19.000 0.083 0.000 0.835 35 A HN 0.437 nan 8.150 nan 0.000 0.450 36 R N -0.176 120.313 120.500 -0.018 0.000 2.168 36 R HA -0.274 4.066 4.340 0.000 0.000 0.242 36 R C 2.111 178.207 176.300 -0.339 0.000 1.123 36 R CA 2.421 58.413 56.100 -0.179 0.000 0.928 36 R CB -0.575 29.699 30.300 -0.043 0.000 0.873 36 R HN 0.735 nan 8.270 nan 0.000 0.434 37 E N -0.870 119.385 120.200 0.092 0.000 2.097 37 E HA -0.190 4.160 4.350 0.000 0.000 0.196 37 E C 1.907 178.622 176.600 0.191 0.000 1.000 37 E CA 2.095 58.738 56.400 0.405 0.000 0.804 37 E CB -0.128 29.748 29.700 0.294 0.000 0.740 37 E HN 0.529 nan 8.360 nan 0.000 0.454 38 T N 1.383 115.962 114.554 0.041 0.000 2.833 38 T HA -0.114 4.236 4.350 0.000 0.000 0.269 38 T C 1.864 176.521 174.700 -0.072 0.000 1.054 38 T CA 0.761 62.851 62.100 -0.017 0.000 1.135 38 T CB -0.117 68.746 68.868 -0.009 0.000 0.869 38 T HN 0.122 nan 8.240 nan 0.000 0.466 39 L N -0.247 120.890 121.223 -0.145 0.000 2.376 39 L HA 0.069 4.409 4.340 0.000 0.000 0.219 39 L C 1.979 178.701 176.870 -0.248 0.000 1.133 39 L CA 0.904 55.632 54.840 -0.187 0.000 0.816 39 L CB -0.585 41.324 42.059 -0.250 0.000 0.933 39 L HN 0.262 nan 8.230 nan 0.000 0.449 40 F N -0.116 119.809 119.950 -0.041 0.000 2.259 40 F HA -0.113 4.414 4.527 0.000 0.000 0.298 40 F C 2.593 178.311 175.800 -0.136 0.000 1.088 40 F CA 0.627 58.587 58.000 -0.067 0.000 1.358 40 F CB -0.630 38.331 39.000 -0.066 0.000 1.040 40 F HN 0.025 nan 8.300 nan 0.000 0.505 41 A N 0.898 123.692 122.820 -0.043 0.000 1.842 41 A HA -0.212 4.108 4.320 0.000 0.000 0.217 41 A C 2.478 179.844 177.584 -0.363 0.000 1.206 41 A CA 2.339 54.169 52.037 -0.345 0.000 0.630 41 A CB -1.483 17.303 19.000 -0.356 0.000 0.839 41 A HN 0.314 nan 8.150 nan 0.000 0.447 42 A N -0.848 121.890 122.820 -0.136 0.000 1.917 42 A HA 0.052 4.372 4.320 0.000 0.000 0.219 42 A C 2.562 180.182 177.584 0.061 0.000 1.182 42 A CA 2.338 54.403 52.037 0.047 0.000 0.633 42 A CB -1.732 17.330 19.000 0.103 0.000 0.819 42 A HN 1.170 nan 8.150 nan 0.000 0.448 43 G N -0.011 108.805 108.800 0.027 0.000 2.663 43 G HA2 -0.411 3.549 3.960 0.000 0.000 0.222 43 G HA3 -0.411 3.549 3.960 0.000 0.000 0.222 43 G C 1.505 176.465 174.900 0.101 0.000 1.146 43 G CA 1.504 46.635 45.100 0.053 0.000 0.764 43 G HN 0.596 nan 8.290 nan 0.000 0.608 44 N N -0.858 117.892 118.700 0.082 0.000 2.258 44 N HA 0.026 4.766 4.740 0.000 0.000 0.183 44 N C 2.036 177.629 175.510 0.139 0.000 1.029 44 N CA 0.541 53.674 53.050 0.139 0.000 0.857 44 N CB -0.374 38.155 38.487 0.071 0.000 1.008 44 N HN 0.524 nan 8.380 nan 0.000 0.433 45 Y N 1.929 122.184 120.300 -0.076 0.000 2.132 45 Y HA -0.318 4.232 4.550 0.000 0.000 0.280 45 Y C 2.530 178.279 175.900 -0.251 0.000 1.193 45 Y CA 0.834 58.800 58.100 -0.224 0.000 1.157 45 Y CB -0.034 38.379 38.460 -0.080 0.000 0.966 45 Y HN 0.111 nan 8.280 nan 0.000 0.511 46 A N 0.080 122.986 122.820 0.143 0.000 1.821 46 A HA -0.280 4.040 4.320 0.000 0.000 0.215 46 A C 1.897 179.548 177.584 0.112 0.000 1.214 46 A CA 1.558 53.677 52.037 0.136 0.000 0.608 46 A CB -1.685 17.401 19.000 0.144 0.000 0.862 46 A HN 0.563 nan 8.150 nan 0.000 0.448 47 Y N 1.134 121.435 120.300 0.002 0.000 2.096 47 Y HA -0.335 4.215 4.550 0.000 0.000 0.276 47 Y C 2.606 178.484 175.900 -0.036 0.000 1.209 47 Y CA 1.619 59.714 58.100 -0.009 0.000 1.137 47 Y CB -1.110 37.347 38.460 -0.004 0.000 0.956 47 Y HN 0.371 nan 8.280 nan 0.000 0.506 48 A N 0.287 122.948 122.820 -0.264 0.000 1.837 48 A HA -0.288 4.032 4.320 0.000 0.000 0.216 48 A C 2.075 179.492 177.584 -0.280 0.000 1.210 48 A CA 2.166 53.956 52.037 -0.413 0.000 0.632 48 A CB -1.498 17.254 19.000 -0.413 0.000 0.843 48 A HN 0.709 nan 8.150 nan 0.000 0.448 49 H N -0.452 118.554 119.070 -0.107 0.000 2.518 49 H HA -0.056 4.500 4.556 0.000 0.000 0.292 49 H C 2.188 177.450 175.328 -0.110 0.000 1.068 49 H CA 1.418 57.396 56.048 -0.118 0.000 1.275 49 H CB -0.328 29.373 29.762 -0.101 0.000 1.375 49 H HN 0.522 nan 8.280 nan 0.000 0.563 50 R N 0.874 121.386 120.500 0.020 0.000 2.062 50 R HA -0.032 4.308 4.340 0.000 0.000 0.231 50 R C 1.817 178.109 176.300 -0.014 0.000 1.136 50 R CA 1.011 57.132 56.100 0.035 0.000 0.948 50 R CB 0.106 30.491 30.300 0.140 0.000 0.845 50 R HN 0.158 nan 8.270 nan 0.000 0.430 51 K N 0.220 120.576 120.400 -0.072 0.000 2.522 51 K HA 0.035 4.355 4.320 0.000 0.000 0.194 51 K C 1.412 177.956 176.600 -0.093 0.000 1.026 51 K CA 0.321 56.565 56.287 -0.072 0.000 1.119 51 K CB 0.409 32.846 32.500 -0.105 0.000 0.856 51 K HN 0.171 nan 8.250 nan 0.000 0.513 52 R N -0.151 120.292 120.500 -0.095 0.000 2.225 52 R HA 0.086 4.426 4.340 0.000 0.000 0.194 52 R C 2.121 178.332 176.300 -0.149 0.000 0.949 52 R CA -0.012 56.031 56.100 -0.095 0.000 1.088 52 R CB 0.087 30.359 30.300 -0.046 0.000 1.106 52 R HN 0.038 nan 8.270 nan 0.000 0.566 53 R N 2.229 122.626 120.500 -0.172 0.000 2.154 53 R HA -0.196 4.144 4.340 0.000 0.000 0.248 53 R C 1.401 177.437 176.300 -0.440 0.000 1.155 53 R CA 1.826 57.724 56.100 -0.337 0.000 0.979 53 R CB -0.029 30.097 30.300 -0.290 0.000 0.869 53 R HN 0.076 nan 8.270 nan 0.000 0.452 54 K N 0.290 120.540 120.400 -0.251 0.000 1.977 54 K HA -0.176 4.144 4.320 0.000 0.000 0.218 54 K C 2.182 178.666 176.600 -0.193 0.000 1.051 54 K CA 2.226 58.404 56.287 -0.181 0.000 0.953 54 K CB -0.279 32.180 32.500 -0.068 0.000 0.727 54 K HN 0.279 nan 8.250 nan 0.000 0.445 55 R N 1.096 121.511 120.500 -0.141 0.000 2.293 55 R HA -0.109 4.231 4.340 0.000 0.000 0.219 55 R C 1.523 177.726 176.300 -0.162 0.000 1.091 55 R CA 1.216 57.249 56.100 -0.112 0.000 1.004 55 R CB -0.267 29.990 30.300 -0.073 0.000 0.865 55 R HN 0.290 nan 8.270 nan 0.000 0.469 56 D N 0.198 120.445 120.400 -0.256 0.000 2.144 56 D HA -0.127 4.513 4.640 0.000 0.000 0.199 56 D C 1.272 177.471 176.300 -0.168 0.000 0.984 56 D CA 1.256 55.097 54.000 -0.265 0.000 0.834 56 D CB -0.025 40.516 40.800 -0.431 0.000 0.955 56 D HN 0.258 nan 8.370 nan 0.000 0.465 57 F N -0.204 119.468 119.950 -0.462 0.000 2.446 57 F HA 0.179 4.706 4.527 0.000 0.000 0.292 57 F C 2.245 177.475 175.800 -0.951 0.000 1.096 57 F CA -0.298 57.150 58.000 -0.920 0.000 1.438 57 F CB 0.135 38.400 39.000 -1.226 0.000 1.107 57 F HN -0.267 nan 8.300 nan 0.000 0.546 58 R N 0.686 121.007 120.500 -0.298 0.000 2.204 58 R HA -0.211 4.129 4.340 0.000 0.000 0.253 58 R C 1.909 178.223 176.300 0.023 0.000 1.172 58 R CA 1.479 57.573 56.100 -0.010 0.000 0.994 58 R CB -0.272 30.049 30.300 0.035 0.000 0.874 58 R HN 0.389 nan 8.270 nan 0.000 0.462 59 R N -0.103 120.345 120.500 -0.086 0.000 2.051 59 R HA 0.109 4.449 4.340 0.000 0.000 0.218 59 R C 2.335 178.597 176.300 -0.063 0.000 1.188 59 R CA 0.341 56.405 56.100 -0.059 0.000 0.992 59 R CB -0.529 29.729 30.300 -0.070 0.000 0.883 59 R HN 0.039 nan 8.270 nan 0.000 0.444 60 L N 0.295 121.441 121.223 -0.127 0.000 2.151 60 L HA -0.299 4.041 4.340 0.000 0.000 0.219 60 L C 2.297 179.177 176.870 0.015 0.000 1.083 60 L CA 1.396 56.172 54.840 -0.108 0.000 0.782 60 L CB -0.483 41.455 42.059 -0.202 0.000 0.891 60 L HN 0.402 nan 8.230 nan 0.000 0.439 61 W N -0.122 121.173 121.300 -0.008 0.000 2.381 61 W HA -0.097 4.563 4.660 0.000 0.000 0.301 61 W C 2.435 178.948 176.519 -0.010 0.000 1.205 61 W CA 0.636 57.976 57.345 -0.009 0.000 1.285 61 W CB -0.885 28.594 29.460 0.032 0.000 1.133 61 W HN 0.164 nan 8.180 nan 0.000 0.521 62 I N 0.079 120.746 120.570 0.163 0.000 2.361 62 I HA -0.278 3.892 4.170 0.000 0.000 0.251 62 I C 2.101 178.122 176.117 -0.159 0.000 1.133 62 I CA 1.021 62.254 61.300 -0.111 0.000 1.413 62 I CB -0.962 36.852 38.000 -0.309 0.000 1.073 62 I HN -0.268 nan 8.210 nan 0.000 0.424 63 V N 0.868 120.742 119.914 -0.067 0.000 2.343 63 V HA -0.262 3.858 4.120 0.000 0.000 0.247 63 V C 2.515 178.601 176.094 -0.013 0.000 1.051 63 V CA 1.844 64.112 62.300 -0.053 0.000 1.036 63 V CB -0.898 30.905 31.823 -0.033 0.000 0.654 63 V HN 0.376 nan 8.190 nan 0.000 0.451 64 R N -0.358 120.157 120.500 0.026 0.000 2.052 64 R HA 0.012 4.352 4.340 0.000 0.000 0.224 64 R C 2.233 178.560 176.300 0.044 0.000 1.165 64 R CA 1.270 57.383 56.100 0.023 0.000 0.939 64 R CB -0.660 29.656 30.300 0.026 0.000 0.834 64 R HN 0.276 nan 8.270 nan 0.000 0.435 65 I N 1.738 122.376 120.570 0.113 0.000 2.191 65 I HA -0.416 3.754 4.170 0.000 0.000 0.248 65 I C 2.032 178.264 176.117 0.192 0.000 1.061 65 I CA 1.703 63.138 61.300 0.225 0.000 1.329 65 I CB -0.811 37.452 38.000 0.437 0.000 1.024 65 I HN 0.355 nan 8.210 nan 0.000 0.423 66 N N -0.184 118.639 118.700 0.205 0.000 2.148 66 N HA -0.091 4.649 4.740 0.000 0.000 0.186 66 N C 1.934 177.475 175.510 0.052 0.000 1.031 66 N CA 0.909 54.060 53.050 0.169 0.000 0.848 66 N CB -0.113 38.467 38.487 0.155 0.000 1.005 66 N HN 0.311 nan 8.380 nan 0.000 0.427 67 A N 0.403 123.248 122.820 0.041 0.000 2.148 67 A HA -0.100 4.220 4.320 0.000 0.000 0.222 67 A C 2.034 179.648 177.584 0.051 0.000 1.161 67 A CA 1.838 53.894 52.037 0.032 0.000 0.662 67 A CB -0.642 18.367 19.000 0.014 0.000 0.799 67 A HN 0.561 nan 8.150 nan 0.000 0.466 68 A N -0.915 121.943 122.820 0.064 0.000 1.920 68 A HA 0.022 4.342 4.320 0.000 0.000 0.209 68 A C 2.277 179.969 177.584 0.179 0.000 1.229 68 A CA 1.180 53.309 52.037 0.155 0.000 0.671 68 A CB -1.118 17.991 19.000 0.181 0.000 0.886 68 A HN 1.124 nan 8.150 nan 0.000 0.461 69 C N -0.916 118.335 119.300 -0.080 0.000 2.468 69 C HA 0.243 4.703 4.460 0.000 0.000 0.277 69 C C 2.484 177.450 174.990 -0.041 0.000 1.400 69 C CA 0.710 59.531 59.018 -0.328 0.000 1.770 69 C CB -1.434 25.589 27.740 -1.194 0.000 1.905 69 C HN 0.610 nan 8.230 nan 0.000 0.519 70 R N 1.322 121.827 120.500 0.008 0.000 2.090 70 R HA -0.123 4.217 4.340 0.000 0.000 0.228 70 R C 2.403 178.751 176.300 0.079 0.000 1.110 70 R CA 1.461 57.591 56.100 0.051 0.000 0.973 70 R CB -0.513 29.815 30.300 0.048 0.000 0.869 70 R HN 0.713 nan 8.270 nan 0.000 0.440 71 Q N -0.250 119.620 119.800 0.117 0.000 2.541 71 Q HA -0.131 4.209 4.340 0.000 0.000 0.215 71 Q C -0.314 175.704 176.000 0.030 0.000 0.977 71 Q CA 0.956 56.812 55.803 0.088 0.000 0.934 71 Q CB 0.182 28.991 28.738 0.118 0.000 0.988 71 Q HN 0.491 nan 8.270 nan 0.000 0.521 72 H N -1.765 117.308 119.070 0.006 0.000 2.492 72 H HA 0.297 4.853 4.556 0.000 0.000 0.264 72 H C 0.632 175.969 175.328 0.016 0.000 1.150 72 H CA 0.425 56.478 56.048 0.009 0.000 0.962 72 H CB 1.020 30.781 29.762 -0.002 0.000 1.766 72 H HN 0.370 nan 8.280 nan 0.000 0.589 73 G N 0.330 109.173 108.800 0.073 0.000 2.184 73 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 73 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 73 G C 0.104 175.047 174.900 0.072 0.000 0.975 73 G CA 0.839 45.974 45.100 0.058 0.000 0.642 73 G HN 0.416 nan 8.290 nan 0.000 0.536 74 L N -1.930 119.347 121.223 0.090 0.000 2.183 74 L HA 1.014 5.354 4.340 0.000 0.000 0.253 74 L C -0.460 176.461 176.870 0.085 0.000 1.048 74 L CA -1.514 53.382 54.840 0.093 0.000 0.890 74 L CB 0.520 42.657 42.059 0.129 0.000 1.476 74 L HN 0.354 nan 8.230 nan 0.000 0.455 75 N N -2.174 116.590 118.700 0.107 0.000 2.380 75 N HA 0.308 5.048 4.740 0.000 0.000 0.290 75 N C 0.448 176.066 175.510 0.180 0.000 1.236 75 N CA -0.773 52.351 53.050 0.123 0.000 0.780 75 N CB 0.349 38.905 38.487 0.116 0.000 1.438 75 N HN 0.733 nan 8.380 nan 0.000 0.491 76 Y N 1.393 121.738 120.300 0.074 0.000 1.993 76 Y HA -0.304 4.246 4.550 0.000 0.000 0.267 76 Y C 2.184 178.191 175.900 0.178 0.000 1.155 76 Y CA 2.881 61.055 58.100 0.124 0.000 1.105 76 Y CB -0.760 37.755 38.460 0.092 0.000 0.960 76 Y HN 0.617 nan 8.280 nan 0.000 0.486 77 S N -0.591 115.259 115.700 0.250 0.000 2.393 77 S HA -0.332 4.138 4.470 0.000 0.000 0.234 77 S C 1.854 176.491 174.600 0.062 0.000 1.064 77 S CA 2.261 60.539 58.200 0.129 0.000 1.088 77 S CB -0.930 62.349 63.200 0.131 0.000 0.939 77 S HN 0.692 nan 8.310 nan 0.000 0.448 78 T N 0.930 115.544 114.554 0.100 0.000 2.770 78 T HA 0.012 4.362 4.350 0.000 0.000 0.263 78 T C 1.414 176.187 174.700 0.121 0.000 1.039 78 T CA 0.964 63.136 62.100 0.121 0.000 1.142 78 T CB -0.470 68.471 68.868 0.122 0.000 0.868 78 T HN 0.436 nan 8.240 nan 0.000 0.435 79 F N 1.283 121.195 119.950 -0.064 0.000 2.583 79 F HA 0.093 4.620 4.527 0.000 0.000 0.297 79 F C 1.258 176.937 175.800 -0.202 0.000 1.131 79 F CA 0.475 58.401 58.000 -0.124 0.000 1.467 79 F CB -0.192 38.738 39.000 -0.117 0.000 1.097 79 F HN 0.047 nan 8.300 nan 0.000 0.586 80 I N -0.991 119.507 120.570 -0.120 0.000 4.057 80 I HA -0.003 4.167 4.170 0.000 0.000 0.334 80 I C 1.665 177.740 176.117 -0.069 0.000 1.308 80 I CA 0.417 61.594 61.300 -0.205 0.000 1.125 80 I CB -1.188 36.602 38.000 -0.351 0.000 1.034 80 I HN 0.179 nan 8.210 nan 0.000 0.401 81 H N 1.388 120.376 119.070 -0.137 0.000 2.284 81 H HA 0.138 4.694 4.556 0.000 0.000 0.314 81 H C 2.142 177.392 175.328 -0.130 0.000 1.058 81 H CA 1.754 57.744 56.048 -0.096 0.000 1.394 81 H CB -0.489 29.238 29.762 -0.058 0.000 1.431 81 H HN 0.148 nan 8.280 nan 0.000 0.537 82 G N 1.509 110.159 108.800 -0.249 0.000 2.766 82 G HA2 -0.347 3.613 3.960 0.000 0.000 0.222 82 G HA3 -0.347 3.613 3.960 0.000 0.000 0.222 82 G C 1.551 176.256 174.900 -0.326 0.000 1.225 82 G CA 1.881 46.776 45.100 -0.342 0.000 0.784 82 G HN 0.375 nan 8.290 nan 0.000 0.631 83 L N 0.500 121.512 121.223 -0.351 0.000 2.021 83 L HA -0.098 4.242 4.340 0.000 0.000 0.215 83 L C 2.705 179.456 176.870 -0.199 0.000 1.074 83 L CA 2.203 56.866 54.840 -0.295 0.000 0.760 83 L CB -0.877 40.978 42.059 -0.339 0.000 0.889 83 L HN 0.139 nan 8.230 nan 0.000 0.433 84 K N 0.080 120.379 120.400 -0.168 0.000 2.025 84 K HA -0.164 4.156 4.320 0.000 0.000 0.207 84 K C 2.178 178.708 176.600 -0.118 0.000 1.049 84 K CA 1.388 57.614 56.287 -0.103 0.000 0.933 84 K CB -0.313 32.162 32.500 -0.042 0.000 0.714 84 K HN 0.189 nan 8.250 nan 0.000 0.438 85 K N -0.247 120.035 120.400 -0.196 0.000 2.103 85 K HA -0.055 4.265 4.320 0.000 0.000 0.207 85 K C 0.143 176.649 176.600 -0.158 0.000 1.048 85 K CA 1.347 57.509 56.287 -0.208 0.000 0.930 85 K CB -0.151 32.104 32.500 -0.407 0.000 0.716 85 K HN 0.142 nan 8.250 nan 0.000 0.444 86 A N 0.928 123.645 122.820 -0.171 0.000 3.091 86 A HA 0.307 4.627 4.320 0.000 0.000 0.264 86 A C 0.759 178.280 177.584 -0.105 0.000 1.673 86 A CA 0.244 52.200 52.037 -0.134 0.000 1.362 86 A CB -0.849 18.060 19.000 -0.152 0.000 1.137 86 A HN 0.477 nan 8.150 nan 0.000 0.617 87 G N 1.275 110.026 108.800 -0.082 0.000 2.481 87 G HA2 -0.279 3.681 3.960 0.000 0.000 0.328 87 G HA3 -0.279 3.681 3.960 0.000 0.000 0.328 87 G C 0.436 175.301 174.900 -0.058 0.000 0.890 87 G CA 1.284 46.348 45.100 -0.060 0.000 0.833 87 G HN 1.552 nan 8.290 nan 0.000 0.509 88 I N -3.781 116.745 120.570 -0.073 0.000 2.442 88 I HA 0.522 4.692 4.170 0.000 0.000 0.279 88 I C 0.450 176.534 176.117 -0.055 0.000 1.081 88 I CA -0.816 60.445 61.300 -0.066 0.000 1.197 88 I CB 1.302 39.252 38.000 -0.083 0.000 1.394 88 I HN -0.002 nan 8.210 nan 0.000 0.488 89 E N 3.737 123.916 120.200 -0.034 0.000 2.322 89 E HA 0.067 4.417 4.350 0.000 0.000 0.195 89 E C 0.627 177.219 176.600 -0.013 0.000 1.198 89 E CA -0.133 56.257 56.400 -0.017 0.000 1.132 89 E CB 0.369 30.065 29.700 -0.007 0.000 1.213 89 E HN 0.801 nan 8.360 nan 0.000 0.450 90 V N 0.204 120.103 119.914 -0.026 0.000 2.344 90 V HA -0.210 3.910 4.120 0.000 0.000 0.198 90 V C 1.942 178.027 176.094 -0.016 0.000 1.042 90 V CA 1.047 63.333 62.300 -0.023 0.000 1.150 90 V CB -0.534 31.267 31.823 -0.035 0.000 0.716 90 V HN 0.446 nan 8.190 nan 0.000 0.472 91 D N 0.442 120.831 120.400 -0.018 0.000 6.235 91 D HA -0.346 4.294 4.640 0.000 0.000 0.293 91 D C 1.118 177.411 176.300 -0.013 0.000 1.817 91 D CA 2.486 56.486 54.000 -0.000 0.000 0.850 91 D CB -0.201 40.619 40.800 0.032 0.000 0.721 91 D HN 0.524 nan 8.370 nan 0.000 0.899 92 R N -0.851 119.654 120.500 0.008 0.000 1.654 92 R HA -0.207 4.133 4.340 0.000 0.000 0.396 92 R C 0.784 177.078 176.300 -0.010 0.000 1.258 92 R CA 0.761 56.868 56.100 0.013 0.000 1.036 92 R CB -0.323 29.967 30.300 -0.017 0.000 3.126 92 R HN 0.103 nan 8.270 nan 0.000 0.490 93 K N 2.655 123.112 120.400 0.095 0.000 2.184 93 K HA -0.318 4.002 4.320 0.000 0.000 0.210 93 K C 1.461 177.923 176.600 -0.230 0.000 1.048 93 K CA 2.475 58.851 56.287 0.149 0.000 0.931 93 K CB -0.376 32.358 32.500 0.390 0.000 0.718 93 K HN 0.648 nan 8.250 nan 0.000 0.465 94 N N 0.598 119.025 118.700 -0.456 0.000 2.000 94 N HA -0.163 4.577 4.740 0.000 0.000 0.197 94 N C 0.831 175.803 175.510 -0.897 0.000 1.076 94 N CA 1.662 53.939 53.050 -1.288 0.000 0.869 94 N CB -0.398 37.775 38.487 -0.524 0.000 1.068 94 N HN 0.152 nan 8.380 nan 0.000 0.426 95 L N 0.243 121.210 121.223 -0.427 0.000 3.084 95 L HA 0.008 4.348 4.340 0.000 0.000 0.266 95 L C 0.822 177.571 176.870 -0.202 0.000 1.149 95 L CA 0.161 54.840 54.840 -0.268 0.000 0.931 95 L CB -0.809 41.167 42.059 -0.139 0.000 1.211 95 L HN 0.354 nan 8.230 nan 0.000 0.428 96 A N -0.418 122.237 122.820 -0.275 0.000 2.462 96 A HA 0.003 4.323 4.320 0.000 0.000 0.261 96 A C 1.454 178.914 177.584 -0.206 0.000 1.323 96 A CA -0.045 51.924 52.037 -0.113 0.000 0.913 96 A CB -0.326 18.666 19.000 -0.013 0.000 1.028 96 A HN 0.515 nan 8.150 nan 0.000 0.511 97 D N -0.207 120.034 120.400 -0.265 0.000 2.324 97 D HA -0.031 4.609 4.640 0.000 0.000 0.235 97 D C 0.986 177.169 176.300 -0.196 0.000 1.095 97 D CA 0.059 53.916 54.000 -0.238 0.000 0.871 97 D CB -0.082 40.587 40.800 -0.220 0.000 0.906 97 D HN 0.500 nan 8.370 nan 0.000 0.522 98 L N -0.116 121.005 121.223 -0.170 0.000 2.509 98 L HA 0.179 4.519 4.340 0.000 0.000 0.222 98 L C 2.485 179.142 176.870 -0.356 0.000 1.123 98 L CA 0.514 55.287 54.840 -0.112 0.000 0.856 98 L CB -0.115 41.985 42.059 0.068 0.000 0.985 98 L HN 0.058 nan 8.230 nan 0.000 0.456 99 A N 0.187 122.509 122.820 -0.831 0.000 1.930 99 A HA -0.047 4.273 4.320 0.000 0.000 0.215 99 A C 2.253 179.402 177.584 -0.726 0.000 1.176 99 A CA 0.937 51.879 52.037 -1.825 0.000 0.632 99 A CB -0.395 17.630 19.000 -1.625 0.000 0.819 99 A HN 0.121 nan 8.150 nan 0.000 0.445 100 V N 0.499 120.155 119.914 -0.429 0.000 2.222 100 V HA -0.196 3.924 4.120 0.000 0.000 0.240 100 V C 1.930 177.918 176.094 -0.177 0.000 1.040 100 V CA 1.878 64.038 62.300 -0.234 0.000 0.988 100 V CB -0.924 30.798 31.823 -0.168 0.000 0.633 100 V HN 0.505 nan 8.190 nan 0.000 0.452 101 R N 0.100 120.513 120.500 -0.144 0.000 2.900 101 R HA 0.109 4.449 4.340 0.000 0.000 0.198 101 R C 0.482 176.745 176.300 -0.061 0.000 1.053 101 R CA -0.398 55.652 56.100 -0.084 0.000 1.132 101 R CB -0.309 29.953 30.300 -0.063 0.000 1.041 101 R HN 0.435 nan 8.270 nan 0.000 0.499 102 E N 1.937 122.128 120.200 -0.016 0.000 1.201 102 E HA -0.181 4.169 4.350 0.000 0.000 0.175 102 E C -1.682 174.960 176.600 0.071 0.000 0.872 102 E CA 0.264 56.680 56.400 0.026 0.000 0.434 102 E CB -0.891 28.833 29.700 0.039 0.000 1.045 102 E HN 0.459 nan 8.360 nan 0.000 0.245 103 P HA -0.217 nan 4.420 nan 0.000 0.218 103 P C 1.197 178.595 177.300 0.163 0.000 1.148 103 P CA 1.397 64.565 63.100 0.113 0.000 0.822 103 P CB 0.294 32.035 31.700 0.070 0.000 0.784 104 Q N -0.571 119.294 119.800 0.108 0.000 2.163 104 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 104 Q C 2.370 178.421 176.000 0.085 0.000 0.954 104 Q CA 0.814 56.671 55.803 0.089 0.000 0.851 104 Q CB -0.433 28.340 28.738 0.059 0.000 0.928 104 Q HN 0.105 nan 8.270 nan 0.000 0.459 105 V N 0.693 120.662 119.914 0.091 0.000 2.515 105 V HA -0.218 3.902 4.120 0.000 0.000 0.250 105 V C 1.817 177.984 176.094 0.122 0.000 1.058 105 V CA 1.456 63.805 62.300 0.081 0.000 1.064 105 V CB -0.521 31.346 31.823 0.072 0.000 0.675 105 V HN 0.259 nan 8.190 nan 0.000 0.461 106 F N 1.648 121.594 119.950 -0.006 0.000 2.022 106 F HA -0.046 4.481 4.527 0.000 0.000 0.293 106 F C 2.416 178.205 175.800 -0.019 0.000 1.142 106 F CA 1.369 59.365 58.000 -0.006 0.000 1.177 106 F CB -1.006 37.977 39.000 -0.028 0.000 0.982 106 F HN 0.076 nan 8.300 nan 0.000 0.473 107 A N 0.039 122.878 122.820 0.032 0.000 2.009 107 A HA -0.285 4.035 4.320 0.000 0.000 0.222 107 A C 2.254 179.794 177.584 -0.074 0.000 1.175 107 A CA 2.071 54.064 52.037 -0.073 0.000 0.651 107 A CB -0.980 18.074 19.000 0.090 0.000 0.815 107 A HN 0.563 nan 8.150 nan 0.000 0.459 108 E N -0.097 120.083 120.200 -0.033 0.000 1.998 108 E HA -0.163 4.187 4.350 0.000 0.000 0.196 108 E C 2.030 178.578 176.600 -0.086 0.000 1.003 108 E CA 1.467 57.845 56.400 -0.036 0.000 0.829 108 E CB -0.446 29.247 29.700 -0.011 0.000 0.777 108 E HN 0.652 nan 8.360 nan 0.000 0.460 109 L N 0.695 121.850 121.223 -0.113 0.000 2.187 109 L HA -0.200 4.140 4.340 0.000 0.000 0.213 109 L C 2.593 179.329 176.870 -0.223 0.000 1.100 109 L CA 0.389 55.127 54.840 -0.170 0.000 0.765 109 L CB -0.415 41.544 42.059 -0.168 0.000 0.904 109 L HN 0.031 nan 8.230 nan 0.000 0.437 110 V N -0.121 119.663 119.914 -0.217 0.000 2.231 110 V HA -0.300 3.820 4.120 0.000 0.000 0.248 110 V C 2.563 178.616 176.094 -0.070 0.000 1.054 110 V CA 2.014 64.243 62.300 -0.119 0.000 1.015 110 V CB -0.396 31.253 31.823 -0.290 0.000 0.638 110 V HN 0.490 nan 8.190 nan 0.000 0.444 111 E N -0.185 119.976 120.200 -0.065 0.000 2.072 111 E HA -0.135 4.215 4.350 0.000 0.000 0.191 111 E C 2.289 178.845 176.600 -0.074 0.000 0.985 111 E CA 0.651 57.028 56.400 -0.038 0.000 0.801 111 E CB -0.458 29.232 29.700 -0.016 0.000 0.750 111 E HN 0.434 nan 8.360 nan 0.000 0.452 112 R N 0.795 121.235 120.500 -0.099 0.000 2.293 112 R HA 0.023 4.363 4.340 0.000 0.000 0.219 112 R C 1.939 178.137 176.300 -0.169 0.000 1.091 112 R CA 0.779 56.809 56.100 -0.116 0.000 1.004 112 R CB -0.582 29.650 30.300 -0.113 0.000 0.865 112 R HN 0.149 nan 8.270 nan 0.000 0.469 113 A N 2.292 124.982 122.820 -0.215 0.000 1.832 113 A HA -0.142 4.178 4.320 0.000 0.000 0.214 113 A C 1.833 179.292 177.584 -0.208 0.000 1.204 113 A CA 1.289 53.134 52.037 -0.320 0.000 0.606 113 A CB -0.297 18.417 19.000 -0.477 0.000 0.849 113 A HN 0.228 nan 8.150 nan 0.000 0.445 114 K N 0.684 121.014 120.400 -0.117 0.000 2.589 114 K HA 0.218 4.538 4.320 0.000 0.000 0.192 114 K C 1.475 178.029 176.600 -0.075 0.000 1.029 114 K CA 1.009 57.254 56.287 -0.071 0.000 1.031 114 K CB -0.460 32.030 32.500 -0.016 0.000 0.821 114 K HN 0.298 nan 8.250 nan 0.000 0.502 115 A N 1.859 124.619 122.820 -0.099 0.000 1.877 115 A HA -0.035 4.285 4.320 0.000 0.000 0.216 115 A C 2.508 180.037 177.584 -0.092 0.000 1.186 115 A CA 1.807 53.793 52.037 -0.085 0.000 0.620 115 A CB -0.699 18.245 19.000 -0.094 0.000 0.822 115 A HN 0.495 nan 8.150 nan 0.000 0.443 116 A N -1.443 121.300 122.820 -0.129 0.000 1.902 116 A HA -0.077 4.243 4.320 0.000 0.000 0.217 116 A C 1.365 178.875 177.584 -0.124 0.000 1.181 116 A CA 1.210 53.160 52.037 -0.144 0.000 0.623 116 A CB -0.279 18.592 19.000 -0.216 0.000 0.818 116 A HN 0.402 nan 8.150 nan 0.000 0.443 117 Q N 0.575 120.307 119.800 -0.113 0.000 3.181 117 Q HA 0.460 4.800 4.340 0.000 0.000 0.293 117 Q C 0.083 176.065 176.000 -0.030 0.000 1.406 117 Q CA 0.452 56.223 55.803 -0.054 0.000 1.026 117 Q CB -0.304 28.422 28.738 -0.018 0.000 1.630 117 Q HN 0.550 nan 8.270 nan 0.000 0.553 118 G N 0.000 108.780 108.800 -0.033 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925