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 3f1h_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 0.000 177.298 177.300 -0.004 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 R N 2.225 122.722 120.500 -0.005 0.000 2.246 3 R HA 0.742 5.082 4.340 0.000 0.000 0.332 3 R C -0.566 175.729 176.300 -0.007 0.000 0.974 3 R CA -0.452 55.645 56.100 -0.006 0.000 0.837 3 R CB 0.997 31.293 30.300 -0.006 0.000 1.145 3 R HN 0.539 nan 8.270 nan 0.000 0.467 4 A N 6.235 129.051 122.820 -0.007 0.000 2.923 4 A HA 0.199 4.519 4.320 0.000 0.000 0.306 4 A C 0.074 177.651 177.584 -0.012 0.000 1.542 4 A CA -0.443 51.589 52.037 -0.009 0.000 1.225 4 A CB -0.070 18.925 19.000 -0.007 0.000 1.147 4 A HN 0.734 nan 8.150 nan 0.000 0.542 5 K N 0.352 120.744 120.400 -0.013 0.000 2.457 5 K HA -0.013 4.307 4.320 0.000 0.000 0.269 5 K C 1.206 177.793 176.600 -0.022 0.000 0.969 5 K CA 0.685 56.961 56.287 -0.018 0.000 0.921 5 K CB 0.318 32.807 32.500 -0.018 0.000 0.940 5 K HN 0.595 nan 8.250 nan 0.000 0.517 6 T N 0.690 115.226 114.554 -0.029 0.000 2.652 6 T HA -0.137 4.213 4.350 0.000 0.000 0.267 6 T C 1.207 175.884 174.700 -0.038 0.000 1.039 6 T CA 1.381 63.459 62.100 -0.037 0.000 1.153 6 T CB -0.438 68.398 68.868 -0.053 0.000 0.863 6 T HN 0.924 nan 8.240 nan 0.000 0.428 7 G N 0.278 109.055 108.800 -0.038 0.000 2.509 7 G HA2 -0.324 3.636 3.960 0.000 0.000 0.259 7 G HA3 -0.324 3.636 3.960 0.000 0.000 0.259 7 G C 0.948 175.822 174.900 -0.043 0.000 1.169 7 G CA 0.236 45.315 45.100 -0.034 0.000 0.953 7 G HN 0.485 nan 8.290 nan 0.000 0.563 8 V N 1.015 120.908 119.914 -0.035 0.000 2.379 8 V HA -0.127 3.993 4.120 0.000 0.000 0.245 8 V C 3.066 179.131 176.094 -0.049 0.000 1.044 8 V CA 2.351 64.629 62.300 -0.038 0.000 1.036 8 V CB -1.231 30.578 31.823 -0.024 0.000 0.664 8 V HN 0.967 nan 8.190 nan 0.000 0.453 9 V N 0.722 120.612 119.914 -0.040 0.000 2.240 9 V HA -0.464 3.656 4.120 0.000 0.000 0.257 9 V C 2.581 178.639 176.094 -0.060 0.000 1.067 9 V CA 3.063 65.342 62.300 -0.036 0.000 1.067 9 V CB -1.038 30.767 31.823 -0.029 0.000 0.683 9 V HN 0.540 nan 8.190 nan 0.000 0.461 10 R N 0.047 120.481 120.500 -0.109 0.000 2.083 10 R HA -0.249 4.091 4.340 0.000 0.000 0.237 10 R C 2.584 178.714 176.300 -0.283 0.000 1.137 10 R CA 2.274 58.248 56.100 -0.210 0.000 0.951 10 R CB -0.366 29.755 30.300 -0.298 0.000 0.851 10 R HN 0.623 nan 8.270 nan 0.000 0.434 11 R N 0.522 120.889 120.500 -0.222 0.000 2.094 11 R HA -0.195 4.145 4.340 0.000 0.000 0.239 11 R C 2.290 178.565 176.300 -0.042 0.000 1.137 11 R CA 2.175 58.180 56.100 -0.158 0.000 0.943 11 R CB -0.316 29.928 30.300 -0.092 0.000 0.850 11 R HN 0.234 nan 8.270 nan 0.000 0.433 12 R N 0.311 120.799 120.500 -0.020 0.000 2.091 12 R HA -0.145 4.195 4.340 0.000 0.000 0.238 12 R C 2.537 178.879 176.300 0.070 0.000 1.136 12 R CA 2.025 58.139 56.100 0.023 0.000 0.959 12 R CB -0.266 30.041 30.300 0.012 0.000 0.856 12 R HN 0.292 nan 8.270 nan 0.000 0.437 13 K N -0.366 120.081 120.400 0.077 0.000 2.057 13 K HA -0.158 4.162 4.320 0.000 0.000 0.207 13 K C 1.985 178.754 176.600 0.282 0.000 1.049 13 K CA 1.417 57.795 56.287 0.152 0.000 0.931 13 K CB -0.057 32.532 32.500 0.148 0.000 0.714 13 K HN 0.425 nan 8.250 nan 0.000 0.440 14 H N -0.373 118.723 119.070 0.043 0.000 2.299 14 H HA -0.120 4.436 4.556 0.000 0.000 0.302 14 H C 2.209 177.683 175.328 0.244 0.000 1.078 14 H CA 1.407 57.543 56.048 0.146 0.000 1.323 14 H CB 0.193 29.848 29.762 -0.178 0.000 1.381 14 H HN 0.082 nan 8.280 nan 0.000 0.498 15 K N 1.341 121.891 120.400 0.249 0.000 2.057 15 K HA -0.175 4.145 4.320 0.000 0.000 0.207 15 K C 2.283 178.957 176.600 0.124 0.000 1.049 15 K CA 1.442 57.822 56.287 0.156 0.000 0.931 15 K CB 0.054 32.609 32.500 0.092 0.000 0.714 15 K HN 0.075 nan 8.250 nan 0.000 0.440 16 K N 0.769 121.239 120.400 0.117 0.000 2.059 16 K HA -0.212 4.108 4.320 0.000 0.000 0.212 16 K C 1.902 178.546 176.600 0.073 0.000 1.050 16 K CA 2.018 58.354 56.287 0.082 0.000 0.927 16 K CB -0.184 32.364 32.500 0.080 0.000 0.714 16 K HN 0.191 nan 8.250 nan 0.000 0.447 17 I N 0.473 121.109 120.570 0.111 0.000 2.286 17 I HA -0.212 3.958 4.170 0.000 0.000 0.245 17 I C 2.243 178.378 176.117 0.030 0.000 1.104 17 I CA 0.374 61.700 61.300 0.043 0.000 1.397 17 I CB -0.092 37.914 38.000 0.009 0.000 1.072 17 I HN 0.202 nan 8.210 nan 0.000 0.417 18 L N 1.087 122.365 121.223 0.091 0.000 2.131 18 L HA -0.207 4.133 4.340 0.000 0.000 0.210 18 L C 2.374 179.262 176.870 0.030 0.000 1.092 18 L CA 1.824 56.709 54.840 0.075 0.000 0.759 18 L CB -0.564 41.574 42.059 0.130 0.000 0.903 18 L HN 0.111 nan 8.230 nan 0.000 0.435 19 K N -1.222 119.193 120.400 0.024 0.000 2.002 19 K HA -0.150 4.170 4.320 0.000 0.000 0.209 19 K C 1.920 178.495 176.600 -0.043 0.000 1.048 19 K CA 1.008 57.291 56.287 -0.008 0.000 0.930 19 K CB -0.438 32.063 32.500 0.001 0.000 0.714 19 K HN 0.152 nan 8.250 nan 0.000 0.438 20 L N 0.795 122.000 121.223 -0.030 0.000 2.151 20 L HA -0.213 4.127 4.340 0.000 0.000 0.215 20 L C 2.093 178.900 176.870 -0.104 0.000 1.084 20 L CA 1.783 56.595 54.840 -0.046 0.000 0.764 20 L CB -1.170 40.877 42.059 -0.019 0.000 0.891 20 L HN 0.244 nan 8.230 nan 0.000 0.435 21 A N -1.752 121.015 122.820 -0.088 0.000 2.345 21 A HA 0.035 4.355 4.320 0.000 0.000 0.225 21 A C 0.862 178.212 177.584 -0.391 0.000 1.243 21 A CA -0.217 51.726 52.037 -0.158 0.000 0.875 21 A CB -0.084 19.032 19.000 0.193 0.000 0.929 21 A HN 0.014 nan 8.150 nan 0.000 0.502 22 K N -0.090 120.141 120.400 -0.281 0.000 2.489 22 K HA 0.287 4.607 4.320 0.000 0.000 0.278 22 K C 1.319 177.733 176.600 -0.309 0.000 1.000 22 K CA 1.023 57.181 56.287 -0.215 0.000 1.012 22 K CB 0.327 32.748 32.500 -0.131 0.000 0.903 22 K HN 0.761 nan 8.250 nan 0.000 0.485 23 G N 2.368 111.065 108.800 -0.172 0.000 2.258 23 G HA2 -0.284 3.676 3.960 0.000 0.000 0.233 23 G HA3 -0.284 3.676 3.960 0.000 0.000 0.233 23 G C 0.089 174.992 174.900 0.004 0.000 1.006 23 G CA -0.166 44.869 45.100 -0.109 0.000 0.620 23 G HN 0.577 nan 8.290 nan 0.000 0.511 24 Y N 0.599 120.927 120.300 0.046 0.000 2.702 24 Y HA 0.229 4.779 4.550 0.000 0.000 0.336 24 Y C 1.342 177.316 175.900 0.123 0.000 1.235 24 Y CA -0.656 57.499 58.100 0.092 0.000 1.492 24 Y CB 0.421 38.929 38.460 0.080 0.000 1.308 24 Y HN 0.337 nan 8.280 nan 0.000 0.589 25 W N 4.681 126.092 121.300 0.186 0.000 2.231 25 W HA 0.236 4.896 4.660 0.000 0.000 0.341 25 W C 0.524 177.091 176.519 0.080 0.000 1.298 25 W CA 0.938 58.340 57.345 0.096 0.000 1.266 25 W CB 0.071 29.567 29.460 0.060 0.000 1.172 25 W HN 0.895 nan 8.180 nan 0.000 0.568 26 G N 4.525 112.835 108.800 -0.816 0.000 2.581 26 G HA2 -0.380 3.580 3.960 0.000 0.000 0.291 26 G HA3 -0.380 3.580 3.960 0.000 0.000 0.291 26 G C 0.734 175.590 174.900 -0.074 0.000 1.277 26 G CA 0.537 45.314 45.100 -0.540 0.000 0.959 26 G HN 0.893 nan 8.290 nan 0.000 0.554 27 L N 0.430 121.675 121.223 0.036 0.000 2.450 27 L HA -0.016 4.324 4.340 0.000 0.000 0.225 27 L C 2.763 179.686 176.870 0.087 0.000 1.145 27 L CA 1.672 56.546 54.840 0.058 0.000 0.801 27 L CB -0.157 41.950 42.059 0.080 0.000 0.924 27 L HN 0.573 nan 8.230 nan 0.000 0.447 28 R N -1.028 119.552 120.500 0.134 0.000 2.328 28 R HA -0.035 4.305 4.340 0.000 0.000 0.200 28 R C 1.225 177.636 176.300 0.184 0.000 0.983 28 R CA 0.928 57.115 56.100 0.146 0.000 1.062 28 R CB 0.110 30.514 30.300 0.173 0.000 0.956 28 R HN 0.467 nan 8.270 nan 0.000 0.479 29 S N -2.253 113.530 115.700 0.139 0.000 2.817 29 S HA 0.191 4.661 4.470 0.000 0.000 0.262 29 S C 0.895 175.535 174.600 0.066 0.000 1.051 29 S CA -0.718 57.556 58.200 0.124 0.000 1.185 29 S CB 0.493 63.752 63.200 0.097 0.000 1.152 29 S HN 0.042 nan 8.310 nan 0.000 0.653 30 K N 2.148 122.584 120.400 0.060 0.000 2.329 30 K HA 0.265 4.585 4.320 0.000 0.000 0.198 30 K C 0.879 177.529 176.600 0.083 0.000 1.085 30 K CA 0.739 57.058 56.287 0.053 0.000 0.961 30 K CB -0.051 32.465 32.500 0.027 0.000 0.971 30 K HN 0.456 nan 8.250 nan 0.000 0.502 31 S N 1.079 116.833 115.700 0.089 0.000 2.475 31 S HA 0.174 4.644 4.470 0.000 0.000 0.281 31 S C 0.976 175.655 174.600 0.132 0.000 1.198 31 S CA -0.767 57.504 58.200 0.119 0.000 1.063 31 S CB 0.606 63.867 63.200 0.101 0.000 0.972 31 S HN 0.202 nan 8.310 nan 0.000 0.486 32 F N 4.921 124.877 119.950 0.009 0.000 2.065 32 F HA -0.163 4.364 4.527 0.000 0.000 0.298 32 F C 2.370 178.141 175.800 -0.049 0.000 1.112 32 F CA 1.840 59.798 58.000 -0.070 0.000 1.212 32 F CB -0.195 38.658 39.000 -0.246 0.000 0.975 32 F HN 0.692 nan 8.300 nan 0.000 0.476 33 R N 0.338 120.930 120.500 0.153 0.000 2.083 33 R HA -0.151 4.189 4.340 0.000 0.000 0.237 33 R C 2.203 178.480 176.300 -0.039 0.000 1.137 33 R CA 1.612 57.752 56.100 0.067 0.000 0.951 33 R CB -0.601 29.797 30.300 0.162 0.000 0.851 33 R HN 0.299 nan 8.270 nan 0.000 0.434 34 K N 0.709 121.112 120.400 0.005 0.000 2.031 34 K HA 0.001 4.321 4.320 0.000 0.000 0.205 34 K C 2.238 178.831 176.600 -0.011 0.000 1.049 34 K CA 1.196 57.489 56.287 0.011 0.000 0.939 34 K CB -0.394 32.134 32.500 0.046 0.000 0.717 34 K HN 0.139 nan 8.250 nan 0.000 0.438 35 A N 2.035 124.842 122.820 -0.022 0.000 1.873 35 A HA -0.246 4.074 4.320 0.000 0.000 0.218 35 A C 2.317 179.855 177.584 -0.077 0.000 1.193 35 A CA 1.955 53.990 52.037 -0.002 0.000 0.629 35 A CB -0.620 18.384 19.000 0.008 0.000 0.826 35 A HN 0.300 nan 8.150 nan 0.000 0.447 36 R N -0.193 120.164 120.500 -0.238 0.000 2.094 36 R HA -0.218 4.122 4.340 0.000 0.000 0.239 36 R C 2.116 178.507 176.300 0.153 0.000 1.137 36 R CA 2.070 58.041 56.100 -0.214 0.000 0.943 36 R CB -0.403 29.690 30.300 -0.346 0.000 0.850 36 R HN 0.716 nan 8.270 nan 0.000 0.433 37 E N -0.923 119.376 120.200 0.165 0.000 2.171 37 E HA -0.185 4.165 4.350 0.000 0.000 0.197 37 E C 1.827 178.529 176.600 0.170 0.000 0.997 37 E CA 1.889 58.410 56.400 0.201 0.000 0.810 37 E CB -0.028 29.687 29.700 0.026 0.000 0.738 37 E HN 0.495 nan 8.360 nan 0.000 0.467 38 T N 1.368 115.948 114.554 0.042 0.000 2.770 38 T HA -0.062 4.288 4.350 0.000 0.000 0.263 38 T C 2.038 176.712 174.700 -0.043 0.000 1.039 38 T CA 0.590 62.646 62.100 -0.074 0.000 1.142 38 T CB -0.197 68.507 68.868 -0.272 0.000 0.868 38 T HN 0.072 nan 8.240 nan 0.000 0.435 39 L N -0.069 121.140 121.223 -0.023 0.000 2.013 39 L HA -0.105 4.235 4.340 0.000 0.000 0.212 39 L C 2.353 179.188 176.870 -0.059 0.000 1.073 39 L CA 1.555 56.372 54.840 -0.038 0.000 0.753 39 L CB -0.862 41.116 42.059 -0.134 0.000 0.890 39 L HN 0.176 nan 8.230 nan 0.000 0.432 40 F N 0.197 120.116 119.950 -0.051 0.000 2.045 40 F HA -0.380 4.147 4.527 0.000 0.000 0.297 40 F C 2.698 178.454 175.800 -0.073 0.000 1.114 40 F CA 1.734 59.697 58.000 -0.062 0.000 1.207 40 F CB -1.003 37.951 39.000 -0.076 0.000 0.964 40 F HN 0.071 nan 8.300 nan 0.000 0.486 41 A N -0.032 122.863 122.820 0.124 0.000 1.873 41 A HA -0.196 4.124 4.320 0.000 0.000 0.218 41 A C 2.380 179.963 177.584 -0.001 0.000 1.193 41 A CA 2.413 54.425 52.037 -0.041 0.000 0.629 41 A CB -1.516 17.486 19.000 0.004 0.000 0.826 41 A HN 0.393 nan 8.150 nan 0.000 0.447 42 A N -0.715 122.196 122.820 0.152 0.000 1.902 42 A HA 0.129 4.449 4.320 0.000 0.000 0.217 42 A C 2.462 180.171 177.584 0.209 0.000 1.181 42 A CA 2.018 54.218 52.037 0.272 0.000 0.623 42 A CB -1.502 17.618 19.000 0.200 0.000 0.818 42 A HN 0.829 nan 8.150 nan 0.000 0.443 43 G N 0.087 108.950 108.800 0.105 0.000 2.491 43 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 43 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 43 G C 1.479 176.440 174.900 0.102 0.000 1.180 43 G CA 1.102 46.249 45.100 0.077 0.000 0.774 43 G HN 0.663 nan 8.290 nan 0.000 0.562 44 N N -0.493 118.230 118.700 0.038 0.000 2.166 44 N HA -0.108 4.632 4.740 0.000 0.000 0.186 44 N C 2.004 177.552 175.510 0.064 0.000 1.019 44 N CA 1.081 54.137 53.050 0.011 0.000 0.856 44 N CB -0.227 38.197 38.487 -0.103 0.000 0.993 44 N HN 0.494 nan 8.380 nan 0.000 0.426 45 Y N 1.695 122.063 120.300 0.113 0.000 2.049 45 Y HA -0.263 4.287 4.550 0.000 0.000 0.277 45 Y C 2.762 178.808 175.900 0.243 0.000 1.143 45 Y CA 1.122 59.317 58.100 0.158 0.000 1.115 45 Y CB -0.362 38.246 38.460 0.247 0.000 0.975 45 Y HN 0.055 nan 8.280 nan 0.000 0.487 46 A N 0.049 123.123 122.820 0.424 0.000 1.859 46 A HA -0.371 3.949 4.320 0.000 0.000 0.218 46 A C 2.029 179.752 177.584 0.232 0.000 1.209 46 A CA 2.210 54.431 52.037 0.307 0.000 0.639 46 A CB -1.781 17.350 19.000 0.218 0.000 0.835 46 A HN 0.693 nan 8.150 nan 0.000 0.450 47 Y N 0.567 120.919 120.300 0.087 0.000 2.298 47 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 47 Y C 2.409 178.311 175.900 0.003 0.000 1.164 47 Y CA 1.541 59.662 58.100 0.037 0.000 1.229 47 Y CB -0.321 38.147 38.460 0.014 0.000 0.977 47 Y HN 0.310 nan 8.280 nan 0.000 0.538 48 A N -1.034 121.748 122.820 -0.063 0.000 2.021 48 A HA -0.058 4.262 4.320 0.000 0.000 0.216 48 A C 1.775 179.189 177.584 -0.284 0.000 1.163 48 A CA 1.102 52.994 52.037 -0.242 0.000 0.676 48 A CB -0.727 18.158 19.000 -0.191 0.000 0.818 48 A HN 0.640 nan 8.150 nan 0.000 0.453 49 H N -0.229 118.844 119.070 0.006 0.000 2.512 49 H HA 0.072 4.628 4.556 0.000 0.000 0.279 49 H C 2.121 177.426 175.328 -0.038 0.000 0.999 49 H CA 0.979 57.027 56.048 0.001 0.000 1.283 49 H CB -0.012 29.772 29.762 0.038 0.000 1.421 49 H HN 0.485 nan 8.280 nan 0.000 0.554 50 R N 0.949 121.460 120.500 0.018 0.000 2.080 50 R HA -0.101 4.239 4.340 0.000 0.000 0.236 50 R C 2.196 178.444 176.300 -0.087 0.000 1.137 50 R CA 1.025 57.102 56.100 -0.040 0.000 0.943 50 R CB 0.074 30.327 30.300 -0.079 0.000 0.846 50 R HN 0.063 nan 8.270 nan 0.000 0.431 51 K N 0.362 120.654 120.400 -0.180 0.000 2.211 51 K HA -0.112 4.208 4.320 0.000 0.000 0.204 51 K C 1.986 178.536 176.600 -0.084 0.000 1.047 51 K CA 1.030 57.220 56.287 -0.161 0.000 0.935 51 K CB -0.123 32.236 32.500 -0.235 0.000 0.728 51 K HN 0.112 nan 8.250 nan 0.000 0.452 52 R N 0.685 121.157 120.500 -0.047 0.000 2.062 52 R HA 0.023 4.363 4.340 0.000 0.000 0.226 52 R C 2.270 178.585 176.300 0.025 0.000 1.125 52 R CA 0.833 56.936 56.100 0.006 0.000 0.966 52 R CB -0.494 29.855 30.300 0.083 0.000 0.861 52 R HN 0.173 nan 8.270 nan 0.000 0.433 53 R N 1.154 121.680 120.500 0.044 0.000 2.165 53 R HA -0.251 4.089 4.340 0.000 0.000 0.254 53 R C 1.846 178.168 176.300 0.036 0.000 1.153 53 R CA 2.287 58.427 56.100 0.068 0.000 0.971 53 R CB -0.013 30.290 30.300 0.005 0.000 0.878 53 R HN 0.005 nan 8.270 nan 0.000 0.449 54 K N 0.052 120.430 120.400 -0.036 0.000 1.977 54 K HA -0.173 4.147 4.320 0.000 0.000 0.218 54 K C 2.041 178.600 176.600 -0.068 0.000 1.051 54 K CA 2.296 58.545 56.287 -0.064 0.000 0.953 54 K CB -0.352 32.118 32.500 -0.050 0.000 0.727 54 K HN 0.227 nan 8.250 nan 0.000 0.445 55 R N 0.872 121.342 120.500 -0.050 0.000 2.133 55 R HA -0.186 4.154 4.340 0.000 0.000 0.247 55 R C 1.837 178.079 176.300 -0.096 0.000 1.151 55 R CA 1.748 57.808 56.100 -0.066 0.000 0.971 55 R CB -0.653 29.621 30.300 -0.044 0.000 0.866 55 R HN 0.359 nan 8.270 nan 0.000 0.447 56 D N 0.203 120.574 120.400 -0.048 0.000 2.084 56 D HA -0.143 4.497 4.640 0.000 0.000 0.194 56 D C 1.822 177.968 176.300 -0.257 0.000 0.990 56 D CA 1.312 55.254 54.000 -0.098 0.000 0.826 56 D CB -0.327 40.463 40.800 -0.016 0.000 0.971 56 D HN 0.140 nan 8.370 nan 0.000 0.453 57 F N 1.266 120.923 119.950 -0.487 0.000 2.206 57 F HA 0.038 4.565 4.527 0.000 0.000 0.298 57 F C 2.480 177.458 175.800 -1.369 0.000 1.090 57 F CA 0.471 57.879 58.000 -0.985 0.000 1.323 57 F CB -0.452 37.925 39.000 -1.039 0.000 1.028 57 F HN -0.193 nan 8.300 nan 0.000 0.492 58 R N 0.142 120.232 120.500 -0.683 0.000 2.159 58 R HA -0.252 4.088 4.340 0.000 0.000 0.249 58 R C 2.332 178.464 176.300 -0.279 0.000 1.136 58 R CA 2.142 58.017 56.100 -0.375 0.000 0.951 58 R CB -0.465 29.743 30.300 -0.154 0.000 0.876 58 R HN 0.286 nan 8.270 nan 0.000 0.440 59 R N 0.291 120.624 120.500 -0.278 0.000 2.057 59 R HA -0.032 4.308 4.340 0.000 0.000 0.229 59 R C 2.503 178.678 176.300 -0.209 0.000 1.136 59 R CA 0.927 56.903 56.100 -0.207 0.000 0.952 59 R CB -0.523 29.672 30.300 -0.176 0.000 0.848 59 R HN 0.238 nan 8.270 nan 0.000 0.430 60 L N 0.353 121.376 121.223 -0.334 0.000 2.021 60 L HA -0.258 4.082 4.340 0.000 0.000 0.215 60 L C 2.041 178.900 176.870 -0.019 0.000 1.074 60 L CA 1.570 56.251 54.840 -0.264 0.000 0.760 60 L CB -0.296 41.478 42.059 -0.475 0.000 0.889 60 L HN 0.370 nan 8.230 nan 0.000 0.433 61 W N -0.376 120.922 121.300 -0.003 0.000 2.381 61 W HA -0.179 4.481 4.660 0.000 0.000 0.301 61 W C 2.409 178.956 176.519 0.045 0.000 1.205 61 W CA 0.177 57.549 57.345 0.045 0.000 1.285 61 W CB -0.972 28.546 29.460 0.098 0.000 1.133 61 W HN 0.144 nan 8.180 nan 0.000 0.521 62 I N 0.472 121.151 120.570 0.181 0.000 2.264 62 I HA -0.235 3.935 4.170 0.000 0.000 0.248 62 I C 2.112 178.230 176.117 0.001 0.000 1.111 62 I CA 1.208 62.502 61.300 -0.011 0.000 1.382 62 I CB -1.743 36.086 38.000 -0.285 0.000 1.060 62 I HN -0.137 nan 8.210 nan 0.000 0.418 63 V N 1.196 121.115 119.914 0.008 0.000 2.307 63 V HA -0.197 3.923 4.120 0.000 0.000 0.245 63 V C 2.674 178.807 176.094 0.065 0.000 1.045 63 V CA 1.372 63.681 62.300 0.014 0.000 1.024 63 V CB -0.877 30.936 31.823 -0.017 0.000 0.651 63 V HN 0.316 nan 8.190 nan 0.000 0.449 64 R N 0.353 120.906 120.500 0.088 0.000 2.083 64 R HA -0.101 4.239 4.340 0.000 0.000 0.237 64 R C 2.241 178.597 176.300 0.094 0.000 1.137 64 R CA 1.813 57.957 56.100 0.073 0.000 0.951 64 R CB -0.928 29.425 30.300 0.088 0.000 0.851 64 R HN 0.461 nan 8.270 nan 0.000 0.434 65 I N 1.619 122.311 120.570 0.205 0.000 2.058 65 I HA -0.316 3.854 4.170 0.000 0.000 0.235 65 I C 2.299 178.644 176.117 0.380 0.000 1.053 65 I CA 1.528 63.040 61.300 0.352 0.000 1.313 65 I CB -0.598 37.747 38.000 0.575 0.000 1.039 65 I HN 0.145 nan 8.210 nan 0.000 0.396 66 N N 1.125 120.064 118.700 0.397 0.000 2.334 66 N HA -0.180 4.560 4.740 0.000 0.000 0.187 66 N C 1.494 177.120 175.510 0.193 0.000 1.016 66 N CA 1.567 54.814 53.050 0.329 0.000 0.879 66 N CB -0.054 38.578 38.487 0.242 0.000 0.965 66 N HN 0.433 nan 8.380 nan 0.000 0.438 67 A N 0.251 123.151 122.820 0.132 0.000 1.826 67 A HA 0.188 4.508 4.320 0.000 0.000 0.214 67 A C 2.327 179.941 177.584 0.050 0.000 1.212 67 A CA 1.869 53.945 52.037 0.065 0.000 0.605 67 A CB -1.281 17.735 19.000 0.027 0.000 0.861 67 A HN 0.343 nan 8.150 nan 0.000 0.447 68 A N -1.407 121.415 122.820 0.005 0.000 2.014 68 A HA -0.122 4.198 4.320 0.000 0.000 0.218 68 A C 2.277 179.975 177.584 0.190 0.000 1.163 68 A CA 1.499 53.512 52.037 -0.041 0.000 0.652 68 A CB -1.290 17.516 19.000 -0.324 0.000 0.808 68 A HN 0.851 nan 8.150 nan 0.000 0.449 69 C N -0.646 118.836 119.300 0.303 0.000 2.432 69 C HA 0.051 4.511 4.460 0.000 0.000 0.282 69 C C 2.644 177.744 174.990 0.184 0.000 1.388 69 C CA 1.197 60.413 59.018 0.331 0.000 1.777 69 C CB -1.398 26.567 27.740 0.374 0.000 1.882 69 C HN 0.648 nan 8.230 nan 0.000 0.520 70 R N -0.066 120.523 120.500 0.150 0.000 2.161 70 R HA -0.001 4.339 4.340 0.000 0.000 0.213 70 R C 2.400 178.732 176.300 0.053 0.000 1.055 70 R CA 1.033 57.191 56.100 0.097 0.000 0.996 70 R CB -0.243 30.106 30.300 0.081 0.000 0.901 70 R HN 0.640 nan 8.270 nan 0.000 0.456 71 Q N -0.995 118.817 119.800 0.021 0.000 2.170 71 Q HA -0.168 4.172 4.340 0.000 0.000 0.203 71 Q C 1.527 177.446 176.000 -0.136 0.000 0.976 71 Q CA 1.244 56.998 55.803 -0.080 0.000 0.858 71 Q CB 0.055 28.700 28.738 -0.156 0.000 0.907 71 Q HN 0.540 nan 8.270 nan 0.000 0.433 72 H N -1.740 117.341 119.070 0.019 0.000 2.448 72 H HA 0.111 4.667 4.556 0.000 0.000 0.292 72 H C 0.979 176.293 175.328 -0.024 0.000 1.035 72 H CA 1.404 57.443 56.048 -0.015 0.000 1.349 72 H CB 0.810 30.535 29.762 -0.061 0.000 1.425 72 H HN 0.394 nan 8.280 nan 0.000 0.539 73 G N 0.451 109.308 108.800 0.094 0.000 2.325 73 G HA2 0.007 3.967 3.960 0.000 0.000 0.214 73 G HA3 0.007 3.967 3.960 0.000 0.000 0.214 73 G C -0.424 174.506 174.900 0.050 0.000 1.087 73 G CA 0.038 45.170 45.100 0.054 0.000 0.811 73 G HN 0.369 nan 8.290 nan 0.000 0.486 74 L N -2.973 118.287 121.223 0.062 0.000 2.582 74 L HA 0.657 4.997 4.340 0.000 0.000 0.257 74 L C -0.316 176.628 176.870 0.124 0.000 0.974 74 L CA -1.579 53.307 54.840 0.077 0.000 0.851 74 L CB 1.024 43.120 42.059 0.061 0.000 1.424 74 L HN 0.065 nan 8.230 nan 0.000 0.412 75 N N 0.719 119.501 118.700 0.137 0.000 2.479 75 N HA -0.015 4.725 4.740 0.000 0.000 0.257 75 N C 0.254 175.921 175.510 0.262 0.000 1.232 75 N CA -0.241 52.919 53.050 0.182 0.000 0.920 75 N CB 1.055 39.632 38.487 0.150 0.000 1.105 75 N HN 0.872 nan 8.380 nan 0.000 0.444 76 Y N 2.359 122.773 120.300 0.190 0.000 2.151 76 Y HA -0.345 4.205 4.550 0.000 0.000 0.284 76 Y C 2.607 178.617 175.900 0.182 0.000 1.166 76 Y CA 2.333 60.575 58.100 0.236 0.000 1.163 76 Y CB -0.228 38.337 38.460 0.175 0.000 0.974 76 Y HN 0.726 nan 8.280 nan 0.000 0.511 77 S N -1.285 114.589 115.700 0.290 0.000 2.351 77 S HA -0.254 4.216 4.470 0.000 0.000 0.220 77 S C 2.006 176.651 174.600 0.074 0.000 1.035 77 S CA 1.904 60.201 58.200 0.163 0.000 1.031 77 S CB -1.364 61.928 63.200 0.154 0.000 0.928 77 S HN 0.533 nan 8.310 nan 0.000 0.433 78 T N 1.921 116.545 114.554 0.117 0.000 2.684 78 T HA -0.058 4.293 4.350 0.000 0.000 0.267 78 T C 1.371 176.170 174.700 0.166 0.000 1.036 78 T CA 1.560 63.742 62.100 0.138 0.000 1.148 78 T CB -0.685 68.259 68.868 0.126 0.000 0.863 78 T HN 0.429 nan 8.240 nan 0.000 0.436 79 F N 1.744 121.666 119.950 -0.047 0.000 2.095 79 F HA -0.098 4.429 4.527 0.000 0.000 0.298 79 F C 1.858 177.562 175.800 -0.161 0.000 1.104 79 F CA 0.584 58.520 58.000 -0.106 0.000 1.232 79 F CB -0.917 38.022 39.000 -0.102 0.000 0.987 79 F HN 0.052 nan 8.300 nan 0.000 0.475 80 I N 0.460 120.782 120.570 -0.413 0.000 2.127 80 I HA -0.293 3.877 4.170 0.000 0.000 0.241 80 I C 2.533 178.532 176.117 -0.197 0.000 1.075 80 I CA 1.910 62.906 61.300 -0.506 0.000 1.334 80 I CB -1.413 36.296 38.000 -0.485 0.000 1.040 80 I HN 0.227 nan 8.210 nan 0.000 0.405 81 H N 0.637 119.614 119.070 -0.154 0.000 2.431 81 H HA -0.158 4.398 4.556 0.000 0.000 0.297 81 H C 2.150 177.437 175.328 -0.068 0.000 1.115 81 H CA 1.555 57.555 56.048 -0.079 0.000 1.277 81 H CB -0.712 29.031 29.762 -0.033 0.000 1.372 81 H HN 0.329 nan 8.280 nan 0.000 0.516 82 G N 0.152 108.898 108.800 -0.089 0.000 2.604 82 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 82 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 82 G C 1.457 176.268 174.900 -0.148 0.000 1.265 82 G CA 1.359 46.392 45.100 -0.111 0.000 0.804 82 G HN 0.411 nan 8.290 nan 0.000 0.579 83 L N 0.261 121.385 121.223 -0.166 0.000 2.265 83 L HA 0.166 4.506 4.340 0.000 0.000 0.215 83 L C 2.398 179.183 176.870 -0.141 0.000 1.117 83 L CA 1.350 56.094 54.840 -0.160 0.000 0.782 83 L CB -0.536 41.385 42.059 -0.229 0.000 0.914 83 L HN 0.052 nan 8.230 nan 0.000 0.441 84 K N 0.278 120.590 120.400 -0.146 0.000 2.167 84 K HA -0.076 4.245 4.320 0.000 0.000 0.203 84 K C 2.167 178.711 176.600 -0.093 0.000 1.052 84 K CA 1.037 57.267 56.287 -0.094 0.000 0.956 84 K CB -0.054 32.415 32.500 -0.051 0.000 0.735 84 K HN 0.060 nan 8.250 nan 0.000 0.451 85 K N -0.159 120.148 120.400 -0.156 0.000 2.128 85 K HA 0.147 4.467 4.320 0.000 0.000 0.202 85 K C 1.123 177.649 176.600 -0.123 0.000 1.050 85 K CA 1.010 57.196 56.287 -0.168 0.000 0.966 85 K CB 0.058 32.359 32.500 -0.331 0.000 0.759 85 K HN 0.058 nan 8.250 nan 0.000 0.454 86 A N 0.399 123.145 122.820 -0.122 0.000 2.265 86 A HA 0.250 4.570 4.320 0.000 0.000 0.213 86 A C 1.232 178.776 177.584 -0.068 0.000 1.255 86 A CA 1.068 53.052 52.037 -0.088 0.000 0.862 86 A CB -0.823 18.129 19.000 -0.081 0.000 0.852 86 A HN 0.532 nan 8.150 nan 0.000 0.484 87 G N 0.275 109.035 108.800 -0.066 0.000 2.347 87 G HA2 -0.329 3.631 3.960 0.000 0.000 0.247 87 G HA3 -0.329 3.631 3.960 0.000 0.000 0.247 87 G C 0.485 175.356 174.900 -0.048 0.000 1.037 87 G CA 0.250 45.321 45.100 -0.050 0.000 0.622 87 G HN 1.151 nan 8.290 nan 0.000 0.521 88 I N 1.302 121.838 120.570 -0.056 0.000 2.577 88 I HA 0.320 4.490 4.170 0.000 0.000 0.299 88 I C 1.343 177.424 176.117 -0.060 0.000 1.157 88 I CA 0.883 62.151 61.300 -0.053 0.000 1.418 88 I CB 0.127 38.095 38.000 -0.054 0.000 1.467 88 I HN 0.510 nan 8.210 nan 0.000 0.624 89 E N 4.434 124.607 120.200 -0.044 0.000 2.463 89 E HA 0.049 4.399 4.350 0.000 0.000 0.191 89 E C 0.778 177.359 176.600 -0.032 0.000 1.083 89 E CA -0.302 56.076 56.400 -0.038 0.000 0.872 89 E CB 0.440 30.126 29.700 -0.025 0.000 0.966 89 E HN 0.625 nan 8.360 nan 0.000 0.491 90 V N 1.688 121.581 119.914 -0.035 0.000 4.045 90 V HA -0.159 3.961 4.120 0.000 0.000 0.265 90 V C 0.413 176.490 176.094 -0.028 0.000 0.889 90 V CA 1.166 63.450 62.300 -0.026 0.000 0.887 90 V CB 0.143 31.953 31.823 -0.022 0.000 1.193 90 V HN 0.679 nan 8.190 nan 0.000 0.406 91 D N 0.358 120.747 120.400 -0.019 0.000 3.126 91 D HA -0.213 4.427 4.640 0.000 0.000 0.197 91 D C 0.120 176.409 176.300 -0.019 0.000 1.254 91 D CA 1.144 55.137 54.000 -0.012 0.000 0.785 91 D CB -0.540 40.269 40.800 0.014 0.000 0.861 91 D HN 0.761 nan 8.370 nan 0.000 0.392 92 R N 1.401 121.886 120.500 -0.025 0.000 2.522 92 R HA 0.209 4.549 4.340 0.000 0.000 0.284 92 R C 1.402 177.693 176.300 -0.015 0.000 1.032 92 R CA -0.210 55.889 56.100 -0.001 0.000 1.049 92 R CB 0.489 30.784 30.300 -0.009 0.000 0.956 92 R HN -0.012 nan 8.270 nan 0.000 0.422 93 K N 2.196 122.658 120.400 0.103 0.000 2.148 93 K HA -0.350 3.970 4.320 0.000 0.000 0.213 93 K C 1.544 178.122 176.600 -0.037 0.000 1.050 93 K CA 2.326 58.728 56.287 0.192 0.000 0.932 93 K CB -0.436 32.331 32.500 0.446 0.000 0.717 93 K HN 0.765 nan 8.250 nan 0.000 0.462 94 N N 0.737 119.123 118.700 -0.522 0.000 2.021 94 N HA -0.175 4.565 4.740 0.000 0.000 0.198 94 N C 1.291 176.399 175.510 -0.670 0.000 1.041 94 N CA 1.603 53.755 53.050 -1.496 0.000 0.862 94 N CB -0.297 37.159 38.487 -1.719 0.000 1.048 94 N HN 0.200 nan 8.380 nan 0.000 0.427 95 L N 0.103 121.110 121.223 -0.359 0.000 2.633 95 L HA 0.062 4.402 4.340 0.000 0.000 0.235 95 L C 1.548 178.385 176.870 -0.056 0.000 1.163 95 L CA 0.405 55.139 54.840 -0.177 0.000 0.859 95 L CB -0.365 41.628 42.059 -0.110 0.000 0.973 95 L HN 0.183 nan 8.230 nan 0.000 0.451 96 A N 0.151 122.965 122.820 -0.011 0.000 2.250 96 A HA -0.127 4.193 4.320 0.000 0.000 0.208 96 A C 1.788 179.400 177.584 0.048 0.000 1.254 96 A CA 0.769 52.895 52.037 0.149 0.000 0.858 96 A CB -0.539 18.634 19.000 0.288 0.000 0.820 96 A HN 0.557 nan 8.150 nan 0.000 0.484 97 D N 0.400 120.768 120.400 -0.054 0.000 2.351 97 D HA -0.187 4.453 4.640 0.000 0.000 0.216 97 D C 1.407 177.678 176.300 -0.047 0.000 0.968 97 D CA 0.601 54.561 54.000 -0.068 0.000 0.899 97 D CB -0.486 40.257 40.800 -0.095 0.000 0.907 97 D HN 0.520 nan 8.370 nan 0.000 0.514 98 L N 0.395 121.623 121.223 0.008 0.000 2.270 98 L HA -0.187 4.153 4.340 0.000 0.000 0.217 98 L C 2.757 179.614 176.870 -0.022 0.000 1.107 98 L CA 1.066 55.937 54.840 0.051 0.000 0.772 98 L CB -0.574 41.589 42.059 0.172 0.000 0.902 98 L HN 0.083 nan 8.230 nan 0.000 0.439 99 A N -0.476 122.205 122.820 -0.231 0.000 2.076 99 A HA -0.095 4.225 4.320 0.000 0.000 0.220 99 A C 2.169 179.617 177.584 -0.227 0.000 1.160 99 A CA 1.810 53.529 52.037 -0.530 0.000 0.653 99 A CB -0.386 18.140 19.000 -0.791 0.000 0.801 99 A HN 0.273 nan 8.150 nan 0.000 0.455 100 V N -0.493 119.348 119.914 -0.122 0.000 2.490 100 V HA 0.049 4.169 4.120 0.000 0.000 0.238 100 V C 0.947 177.022 176.094 -0.032 0.000 1.056 100 V CA 0.786 63.046 62.300 -0.067 0.000 1.075 100 V CB -0.587 31.209 31.823 -0.046 0.000 0.746 100 V HN 0.498 nan 8.190 nan 0.000 0.479 101 R N 1.235 121.725 120.500 -0.018 0.000 2.368 101 R HA 0.475 4.815 4.340 0.000 0.000 0.302 101 R C -0.490 175.820 176.300 0.017 0.000 1.002 101 R CA -0.410 55.690 56.100 0.000 0.000 0.929 101 R CB 0.480 30.781 30.300 0.002 0.000 1.073 101 R HN 0.273 nan 8.270 nan 0.000 0.464 102 E N 0.340 120.557 120.200 0.029 0.000 2.264 102 E HA -0.116 4.234 4.350 0.000 0.000 0.223 102 E C -1.928 174.726 176.600 0.090 0.000 1.220 102 E CA 0.288 56.719 56.400 0.051 0.000 0.692 102 E CB -1.465 28.265 29.700 0.050 0.000 1.203 102 E HN 0.615 nan 8.360 nan 0.000 0.384 103 P HA -0.243 nan 4.420 nan 0.000 0.217 103 P C 1.307 178.733 177.300 0.211 0.000 1.150 103 P CA 1.667 64.857 63.100 0.151 0.000 0.832 103 P CB 0.249 32.007 31.700 0.095 0.000 0.787 104 Q N 0.318 120.196 119.800 0.130 0.000 2.061 104 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 104 Q C 2.279 178.327 176.000 0.080 0.000 0.984 104 Q CA 1.456 57.319 55.803 0.099 0.000 0.846 104 Q CB -2.190 26.585 28.738 0.061 0.000 0.902 104 Q HN 0.074 nan 8.270 nan 0.000 0.421 105 V N 0.573 120.540 119.914 0.087 0.000 2.332 105 V HA -0.257 3.863 4.120 0.000 0.000 0.248 105 V C 2.002 178.148 176.094 0.088 0.000 1.055 105 V CA 1.943 64.286 62.300 0.071 0.000 1.038 105 V CB -0.723 31.146 31.823 0.077 0.000 0.651 105 V HN 0.320 nan 8.190 nan 0.000 0.450 106 F N 1.472 121.424 119.950 0.003 0.000 2.069 106 F HA -0.212 4.315 4.527 0.000 0.000 0.298 106 F C 2.328 178.055 175.800 -0.122 0.000 1.113 106 F CA 1.619 59.614 58.000 -0.008 0.000 1.214 106 F CB -0.699 38.323 39.000 0.036 0.000 0.978 106 F HN 0.079 nan 8.300 nan 0.000 0.474 107 A N 0.009 122.794 122.820 -0.059 0.000 1.940 107 A HA -0.208 4.112 4.320 0.000 0.000 0.219 107 A C 2.188 179.568 177.584 -0.340 0.000 1.176 107 A CA 1.813 53.619 52.037 -0.385 0.000 0.631 107 A CB -0.824 18.146 19.000 -0.050 0.000 0.814 107 A HN 0.510 nan 8.150 nan 0.000 0.446 108 E N -0.178 119.918 120.200 -0.173 0.000 2.058 108 E HA -0.194 4.156 4.350 0.000 0.000 0.194 108 E C 1.899 178.390 176.600 -0.182 0.000 0.997 108 E CA 1.360 57.678 56.400 -0.135 0.000 0.801 108 E CB -0.341 29.319 29.700 -0.067 0.000 0.746 108 E HN 0.685 nan 8.360 nan 0.000 0.450 109 L N 0.442 121.529 121.223 -0.228 0.000 2.376 109 L HA -0.114 4.226 4.340 0.000 0.000 0.219 109 L C 2.323 179.014 176.870 -0.298 0.000 1.133 109 L CA 0.220 54.938 54.840 -0.202 0.000 0.816 109 L CB -0.074 41.897 42.059 -0.148 0.000 0.933 109 L HN -0.040 nan 8.230 nan 0.000 0.449 110 V N -1.030 118.544 119.914 -0.567 0.000 2.407 110 V HA -0.120 4.000 4.120 0.000 0.000 0.245 110 V C 2.373 178.260 176.094 -0.344 0.000 1.041 110 V CA 1.252 63.157 62.300 -0.658 0.000 1.040 110 V CB -0.312 30.953 31.823 -0.931 0.000 0.671 110 V HN 0.368 nan 8.190 nan 0.000 0.455 111 E N -0.037 120.000 120.200 -0.271 0.000 2.076 111 E HA -0.087 4.263 4.350 0.000 0.000 0.190 111 E C 2.385 178.920 176.600 -0.107 0.000 0.979 111 E CA 0.477 56.783 56.400 -0.156 0.000 0.807 111 E CB -0.378 29.246 29.700 -0.126 0.000 0.761 111 E HN 0.301 nan 8.360 nan 0.000 0.454 112 R N 0.837 121.274 120.500 -0.105 0.000 2.103 112 R HA -0.096 4.244 4.340 0.000 0.000 0.242 112 R C 2.113 178.381 176.300 -0.055 0.000 1.142 112 R CA 1.444 57.502 56.100 -0.070 0.000 0.960 112 R CB -0.735 29.526 30.300 -0.064 0.000 0.858 112 R HN 0.200 nan 8.270 nan 0.000 0.439 113 A N 1.053 123.849 122.820 -0.040 0.000 1.841 113 A HA -0.145 4.175 4.320 0.000 0.000 0.214 113 A C 2.120 179.695 177.584 -0.015 0.000 1.195 113 A CA 1.459 53.502 52.037 0.010 0.000 0.611 113 A CB -0.397 18.711 19.000 0.179 0.000 0.835 113 A HN 0.249 nan 8.150 nan 0.000 0.443 114 K N -0.149 120.229 120.400 -0.036 0.000 2.089 114 K HA -0.211 4.109 4.320 0.000 0.000 0.210 114 K C 2.280 178.862 176.600 -0.029 0.000 1.048 114 K CA 1.363 57.633 56.287 -0.029 0.000 0.926 114 K CB -0.420 32.051 32.500 -0.048 0.000 0.714 114 K HN 0.479 nan 8.250 nan 0.000 0.448 115 A N 1.524 124.320 122.820 -0.041 0.000 1.824 115 A HA -0.106 4.214 4.320 0.000 0.000 0.215 115 A C 2.383 179.944 177.584 -0.040 0.000 1.209 115 A CA 1.933 53.947 52.037 -0.037 0.000 0.614 115 A CB -1.091 17.885 19.000 -0.041 0.000 0.852 115 A HN 0.346 nan 8.150 nan 0.000 0.447 116 A N -1.447 121.343 122.820 -0.051 0.000 2.131 116 A HA -0.173 4.147 4.320 0.000 0.000 0.220 116 A C 2.086 179.618 177.584 -0.086 0.000 1.158 116 A CA 1.647 53.647 52.037 -0.062 0.000 0.665 116 A CB -0.518 18.441 19.000 -0.069 0.000 0.795 116 A HN 0.639 nan 8.150 nan 0.000 0.460 117 Q N -0.472 119.278 119.800 -0.084 0.000 2.119 117 Q HA 0.043 4.383 4.340 0.000 0.000 0.201 117 Q C 0.892 176.861 176.000 -0.051 0.000 0.972 117 Q CA 1.425 57.162 55.803 -0.110 0.000 0.847 117 Q CB -0.037 28.672 28.738 -0.049 0.000 0.903 117 Q HN 0.620 nan 8.270 nan 0.000 0.433 118 G N 0.000 108.787 108.800 -0.021 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 45.100 45.100 0.000 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925