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 3i9e_1_1 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 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 3 R N 0.774 121.270 120.500 -0.007 0.000 2.560 3 R HA 0.805 5.145 4.340 -0.000 0.000 0.270 3 R C -0.829 175.465 176.300 -0.010 0.000 1.074 3 R CA -0.294 55.801 56.100 -0.009 0.000 1.140 3 R CB 0.679 30.973 30.300 -0.009 0.000 1.073 3 R HN 0.619 nan 8.270 nan 0.000 0.527 4 A N 4.276 127.089 122.820 -0.012 0.000 3.007 4 A HA 0.219 4.539 4.320 -0.000 0.000 0.314 4 A C -0.894 176.680 177.584 -0.017 0.000 1.153 4 A CA -0.944 51.084 52.037 -0.014 0.000 0.780 4 A CB 0.252 19.245 19.000 -0.012 0.000 1.258 4 A HN 0.793 nan 8.150 nan 0.000 0.460 5 K N 0.170 120.559 120.400 -0.019 0.000 2.397 5 K HA 0.262 4.582 4.320 -0.000 0.000 0.265 5 K C 0.869 177.451 176.600 -0.030 0.000 0.982 5 K CA 0.318 56.591 56.287 -0.023 0.000 0.931 5 K CB 0.045 32.532 32.500 -0.023 0.000 0.943 5 K HN 0.159 nan 8.250 nan 0.000 0.501 6 T N 1.251 115.783 114.554 -0.037 0.000 2.848 6 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 6 T C 1.386 176.054 174.700 -0.053 0.000 1.081 6 T CA 1.532 63.602 62.100 -0.050 0.000 1.125 6 T CB -0.871 67.959 68.868 -0.064 0.000 0.848 6 T HN 0.924 nan 8.240 nan 0.000 0.503 7 G N 0.242 109.015 108.800 -0.045 0.000 2.646 7 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.324 7 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.324 7 G C 1.076 175.945 174.900 -0.053 0.000 1.195 7 G CA 0.751 45.825 45.100 -0.043 0.000 0.976 7 G HN 0.597 nan 8.290 nan 0.000 0.546 8 V N 0.302 120.185 119.914 -0.053 0.000 3.219 8 V HA 0.142 4.262 4.120 -0.000 0.000 0.240 8 V C 2.847 178.895 176.094 -0.077 0.000 1.222 8 V CA 1.865 64.129 62.300 -0.060 0.000 1.181 8 V CB 0.296 32.093 31.823 -0.043 0.000 0.941 8 V HN 1.134 nan 8.190 nan 0.000 0.471 9 V N 1.015 120.889 119.914 -0.066 0.000 2.258 9 V HA -0.477 3.643 4.120 -0.000 0.000 0.259 9 V C 2.477 178.504 176.094 -0.111 0.000 1.076 9 V CA 3.151 65.409 62.300 -0.070 0.000 1.084 9 V CB -1.506 30.282 31.823 -0.059 0.000 0.706 9 V HN 0.602 nan 8.190 nan 0.000 0.461 10 R N -0.074 120.331 120.500 -0.160 0.000 2.096 10 R HA -0.240 4.100 4.340 -0.000 0.000 0.240 10 R C 2.662 178.732 176.300 -0.384 0.000 1.139 10 R CA 2.278 58.203 56.100 -0.290 0.000 0.952 10 R CB -0.368 29.735 30.300 -0.328 0.000 0.854 10 R HN 0.622 nan 8.270 nan 0.000 0.436 11 R N 0.452 120.794 120.500 -0.264 0.000 2.105 11 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 11 R C 2.176 178.415 176.300 -0.103 0.000 1.135 11 R CA 1.607 57.588 56.100 -0.197 0.000 0.967 11 R CB -0.070 30.166 30.300 -0.108 0.000 0.861 11 R HN 0.235 nan 8.270 nan 0.000 0.442 12 R N 0.384 120.834 120.500 -0.083 0.000 2.062 12 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 12 R C 2.401 178.700 176.300 -0.003 0.000 1.136 12 R CA 1.654 57.736 56.100 -0.031 0.000 0.948 12 R CB -0.241 30.041 30.300 -0.029 0.000 0.845 12 R HN 0.201 nan 8.270 nan 0.000 0.430 13 K N -0.029 120.355 120.400 -0.026 0.000 2.074 13 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 13 K C 2.003 178.682 176.600 0.132 0.000 1.048 13 K CA 1.608 57.917 56.287 0.036 0.000 0.926 13 K CB -0.291 32.215 32.500 0.008 0.000 0.713 13 K HN 0.491 nan 8.250 nan 0.000 0.444 14 H N 0.266 119.257 119.070 -0.133 0.000 2.387 14 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 14 H C 2.139 177.527 175.328 0.100 0.000 1.090 14 H CA 0.680 56.667 56.048 -0.102 0.000 1.332 14 H CB 0.301 29.898 29.762 -0.276 0.000 1.386 14 H HN 0.083 nan 8.280 nan 0.000 0.516 15 K N 1.282 121.777 120.400 0.159 0.000 2.026 15 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 15 K C 2.017 178.667 176.600 0.082 0.000 1.048 15 K CA 0.807 57.152 56.287 0.098 0.000 0.929 15 K CB -0.229 32.301 32.500 0.050 0.000 0.713 15 K HN 0.330 nan 8.250 nan 0.000 0.439 16 K N 0.603 121.052 120.400 0.081 0.000 2.032 16 K HA -0.195 4.125 4.320 -0.000 0.000 0.218 16 K C 2.185 178.813 176.600 0.047 0.000 1.054 16 K CA 1.680 58.002 56.287 0.057 0.000 0.941 16 K CB -0.356 32.184 32.500 0.066 0.000 0.720 16 K HN 0.050 nan 8.250 nan 0.000 0.449 17 I N 1.410 122.037 120.570 0.096 0.000 2.076 17 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 17 I C 2.472 178.573 176.117 -0.026 0.000 1.059 17 I CA 1.518 62.833 61.300 0.025 0.000 1.317 17 I CB -1.461 36.568 38.000 0.048 0.000 1.037 17 I HN 0.190 nan 8.210 nan 0.000 0.398 18 L N 0.235 121.478 121.223 0.034 0.000 2.211 18 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 18 L C 2.560 179.392 176.870 -0.063 0.000 1.092 18 L CA 1.471 56.304 54.840 -0.011 0.000 0.767 18 L CB -0.673 41.413 42.059 0.045 0.000 0.894 18 L HN 0.312 nan 8.230 nan 0.000 0.437 19 K N 0.133 120.504 120.400 -0.048 0.000 2.137 19 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 19 K C 2.051 178.579 176.600 -0.120 0.000 1.052 19 K CA 0.645 56.890 56.287 -0.070 0.000 0.961 19 K CB 0.109 32.588 32.500 -0.035 0.000 0.741 19 K HN 0.280 nan 8.250 nan 0.000 0.452 20 L N 0.091 121.239 121.223 -0.125 0.000 2.217 20 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 20 L C 1.926 178.584 176.870 -0.353 0.000 1.107 20 L CA 0.717 55.462 54.840 -0.160 0.000 0.783 20 L CB -0.308 41.692 42.059 -0.099 0.000 0.919 20 L HN 0.113 nan 8.230 nan 0.000 0.442 21 A N -0.186 122.382 122.820 -0.419 0.000 2.359 21 A HA 0.049 4.369 4.320 -0.000 0.000 0.240 21 A C 0.684 177.800 177.584 -0.779 0.000 1.306 21 A CA -0.149 51.360 52.037 -0.880 0.000 0.898 21 A CB -0.422 18.386 19.000 -0.319 0.000 0.956 21 A HN 0.054 nan 8.150 nan 0.000 0.497 22 K N -0.213 119.899 120.400 -0.480 0.000 2.451 22 K HA 0.364 4.684 4.320 -0.000 0.000 0.280 22 K C 1.322 177.754 176.600 -0.280 0.000 1.020 22 K CA 1.384 57.504 56.287 -0.280 0.000 1.008 22 K CB 0.107 32.506 32.500 -0.168 0.000 0.917 22 K HN 0.719 nan 8.250 nan 0.000 0.478 23 G N 2.467 111.192 108.800 -0.126 0.000 2.195 23 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 23 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 23 G C -0.062 174.945 174.900 0.179 0.000 0.984 23 G CA -0.075 45.026 45.100 0.002 0.000 0.633 23 G HN 0.603 nan 8.290 nan 0.000 0.525 24 Y N -1.083 119.230 120.300 0.022 0.000 2.379 24 Y HA 0.363 4.913 4.550 -0.000 0.000 0.337 24 Y C 1.108 177.059 175.900 0.085 0.000 1.238 24 Y CA -1.086 57.051 58.100 0.061 0.000 1.405 24 Y CB 0.499 38.980 38.460 0.035 0.000 1.310 24 Y HN 0.241 nan 8.280 nan 0.000 0.569 25 W N 2.337 123.716 121.300 0.132 0.000 2.181 25 W HA 0.265 4.925 4.660 -0.000 0.000 0.335 25 W C 1.031 177.580 176.519 0.050 0.000 1.310 25 W CA 1.516 58.898 57.345 0.062 0.000 1.226 25 W CB 0.083 29.555 29.460 0.020 0.000 1.155 25 W HN 0.888 nan 8.180 nan 0.000 0.565 26 G N 3.763 112.195 108.800 -0.614 0.000 2.698 26 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.346 26 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.346 26 G C 0.899 175.731 174.900 -0.113 0.000 1.287 26 G CA 0.912 45.726 45.100 -0.476 0.000 0.990 26 G HN 0.629 nan 8.290 nan 0.000 0.545 27 L N 1.290 122.511 121.223 -0.003 0.000 2.012 27 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 27 L C 3.182 180.079 176.870 0.045 0.000 1.073 27 L CA 2.635 57.488 54.840 0.021 0.000 0.748 27 L CB -1.321 40.765 42.059 0.045 0.000 0.891 27 L HN 0.607 nan 8.230 nan 0.000 0.431 28 R N -0.188 120.371 120.500 0.098 0.000 2.228 28 R HA -0.219 4.121 4.340 -0.000 0.000 0.259 28 R C 2.056 178.447 176.300 0.152 0.000 1.183 28 R CA 1.794 57.967 56.100 0.121 0.000 1.002 28 R CB -0.534 29.859 30.300 0.156 0.000 0.879 28 R HN 0.543 nan 8.270 nan 0.000 0.467 29 S N -0.959 114.805 115.700 0.106 0.000 2.511 29 S HA 0.167 4.637 4.470 -0.000 0.000 0.214 29 S C 1.429 176.020 174.600 -0.015 0.000 0.997 29 S CA -0.283 57.941 58.200 0.039 0.000 0.908 29 S CB 0.566 63.780 63.200 0.024 0.000 0.803 29 S HN 0.038 nan 8.310 nan 0.000 0.504 30 K N 1.707 122.101 120.400 -0.011 0.000 2.367 30 K HA 0.294 4.614 4.320 -0.000 0.000 0.198 30 K C 0.856 177.460 176.600 0.006 0.000 1.132 30 K CA 0.471 56.751 56.287 -0.013 0.000 0.941 30 K CB 0.128 32.612 32.500 -0.026 0.000 1.052 30 K HN 0.428 nan 8.250 nan 0.000 0.507 31 S N 0.728 116.431 115.700 0.006 0.000 2.499 31 S HA 0.163 4.633 4.470 -0.000 0.000 0.279 31 S C 0.997 175.592 174.600 -0.009 0.000 1.219 31 S CA -0.683 57.529 58.200 0.018 0.000 1.062 31 S CB 0.553 63.762 63.200 0.016 0.000 0.978 31 S HN 0.183 nan 8.310 nan 0.000 0.489 32 F N 5.162 125.032 119.950 -0.133 0.000 2.126 32 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 32 F C 2.220 177.901 175.800 -0.198 0.000 1.096 32 F CA 1.650 59.501 58.000 -0.248 0.000 1.255 32 F CB -0.122 38.523 39.000 -0.592 0.000 0.997 32 F HN 0.685 nan 8.300 nan 0.000 0.479 33 R N 0.263 120.652 120.500 -0.185 0.000 2.066 33 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 33 R C 2.151 178.312 176.300 -0.232 0.000 1.131 33 R CA 1.323 57.287 56.100 -0.227 0.000 0.955 33 R CB -0.360 29.947 30.300 0.012 0.000 0.851 33 R HN 0.213 nan 8.270 nan 0.000 0.432 34 K N 0.397 120.720 120.400 -0.129 0.000 2.283 34 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 34 K C 1.910 178.442 176.600 -0.113 0.000 1.048 34 K CA 1.024 57.261 56.287 -0.083 0.000 0.948 34 K CB -0.017 32.473 32.500 -0.017 0.000 0.742 34 K HN 0.145 nan 8.250 nan 0.000 0.458 35 A N 1.791 124.502 122.820 -0.183 0.000 1.855 35 A HA -0.126 4.194 4.320 -0.000 0.000 0.213 35 A C 2.288 179.698 177.584 -0.290 0.000 1.195 35 A CA 1.137 53.085 52.037 -0.149 0.000 0.610 35 A CB -0.457 18.440 19.000 -0.172 0.000 0.837 35 A HN 0.235 nan 8.150 nan 0.000 0.444 36 R N -0.038 120.115 120.500 -0.579 0.000 2.096 36 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 36 R C 2.111 178.004 176.300 -0.677 0.000 1.139 36 R CA 2.046 57.705 56.100 -0.736 0.000 0.952 36 R CB -0.399 29.352 30.300 -0.915 0.000 0.854 36 R HN 0.705 nan 8.270 nan 0.000 0.436 37 E N -0.601 119.379 120.200 -0.368 0.000 2.033 37 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 37 E C 1.735 178.268 176.600 -0.111 0.000 1.011 37 E CA 2.357 58.688 56.400 -0.115 0.000 0.815 37 E CB -0.088 29.577 29.700 -0.059 0.000 0.755 37 E HN 0.407 nan 8.360 nan 0.000 0.451 38 T N 1.813 116.292 114.554 -0.126 0.000 2.699 38 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 38 T C 1.917 176.542 174.700 -0.126 0.000 1.036 38 T CA 1.379 63.403 62.100 -0.127 0.000 1.147 38 T CB -0.289 68.495 68.868 -0.142 0.000 0.862 38 T HN 0.140 nan 8.240 nan 0.000 0.446 39 L N -0.292 120.855 121.223 -0.128 0.000 1.955 39 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 39 L C 2.339 179.149 176.870 -0.101 0.000 1.072 39 L CA 1.767 56.545 54.840 -0.104 0.000 0.755 39 L CB -0.943 40.989 42.059 -0.211 0.000 0.888 39 L HN 0.246 nan 8.230 nan 0.000 0.432 40 F N 0.223 120.124 119.950 -0.082 0.000 2.063 40 F HA -0.422 4.105 4.527 -0.000 0.000 0.296 40 F C 2.696 178.389 175.800 -0.179 0.000 1.093 40 F CA 1.158 59.090 58.000 -0.112 0.000 1.229 40 F CB -0.581 38.352 39.000 -0.111 0.000 0.971 40 F HN 0.172 nan 8.300 nan 0.000 0.491 41 A N 0.018 122.819 122.820 -0.032 0.000 1.851 41 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 41 A C 2.326 179.644 177.584 -0.443 0.000 1.195 41 A CA 1.941 53.786 52.037 -0.320 0.000 0.622 41 A CB -1.415 17.399 19.000 -0.311 0.000 0.831 41 A HN 0.370 nan 8.150 nan 0.000 0.444 42 A N -0.693 122.013 122.820 -0.191 0.000 2.024 42 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 42 A C 2.324 179.911 177.584 0.005 0.000 1.164 42 A CA 1.995 54.020 52.037 -0.021 0.000 0.643 42 A CB -1.279 17.751 19.000 0.050 0.000 0.806 42 A HN 0.781 nan 8.150 nan 0.000 0.451 43 G N -0.430 108.363 108.800 -0.011 0.000 2.408 43 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 43 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 43 G C 1.443 176.355 174.900 0.019 0.000 1.150 43 G CA 0.961 46.081 45.100 0.033 0.000 0.776 43 G HN 0.710 nan 8.290 nan 0.000 0.542 44 N N -0.808 117.848 118.700 -0.072 0.000 2.250 44 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 44 N C 1.901 177.414 175.510 0.004 0.000 1.017 44 N CA 0.372 53.378 53.050 -0.074 0.000 0.866 44 N CB -0.181 38.205 38.487 -0.168 0.000 0.985 44 N HN 0.417 nan 8.380 nan 0.000 0.429 45 Y N 1.806 122.041 120.300 -0.108 0.000 2.114 45 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 45 Y C 2.690 178.410 175.900 -0.300 0.000 1.165 45 Y CA 0.681 58.574 58.100 -0.344 0.000 1.148 45 Y CB -0.166 38.068 38.460 -0.377 0.000 0.972 45 Y HN 0.125 nan 8.280 nan 0.000 0.504 46 A N 0.292 123.166 122.820 0.091 0.000 1.836 46 A HA -0.347 3.973 4.320 -0.000 0.000 0.215 46 A C 1.940 179.633 177.584 0.181 0.000 1.214 46 A CA 1.938 54.053 52.037 0.129 0.000 0.636 46 A CB -1.772 17.306 19.000 0.129 0.000 0.847 46 A HN 0.631 nan 8.150 nan 0.000 0.451 47 Y N 0.527 120.860 120.300 0.054 0.000 2.096 47 Y HA -0.313 4.237 4.550 -0.000 0.000 0.276 47 Y C 2.584 178.532 175.900 0.079 0.000 1.209 47 Y CA 2.492 60.626 58.100 0.057 0.000 1.137 47 Y CB -0.434 38.047 38.460 0.037 0.000 0.956 47 Y HN 0.344 nan 8.280 nan 0.000 0.506 48 A N -0.829 122.254 122.820 0.439 0.000 1.930 48 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 48 A C 1.776 179.535 177.584 0.293 0.000 1.175 48 A CA 1.811 54.065 52.037 0.362 0.000 0.627 48 A CB -0.919 18.276 19.000 0.325 0.000 0.815 48 A HN 0.665 nan 8.150 nan 0.000 0.443 49 H N -0.353 118.778 119.070 0.103 0.000 2.403 49 H HA 0.070 4.626 4.556 -0.000 0.000 0.298 49 H C 2.256 177.586 175.328 0.004 0.000 1.059 49 H CA 1.219 57.293 56.048 0.044 0.000 1.363 49 H CB -0.195 29.597 29.762 0.050 0.000 1.410 49 H HN 0.462 nan 8.280 nan 0.000 0.528 50 R N 0.718 121.285 120.500 0.112 0.000 2.080 50 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 50 R C 2.204 178.482 176.300 -0.037 0.000 1.137 50 R CA 1.239 57.347 56.100 0.014 0.000 0.943 50 R CB -0.028 30.248 30.300 -0.041 0.000 0.846 50 R HN 0.244 nan 8.270 nan 0.000 0.431 51 K N 0.462 120.804 120.400 -0.096 0.000 2.034 51 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 51 K C 2.110 178.688 176.600 -0.037 0.000 1.051 51 K CA 1.461 57.692 56.287 -0.094 0.000 0.931 51 K CB -0.324 32.109 32.500 -0.112 0.000 0.715 51 K HN 0.080 nan 8.250 nan 0.000 0.446 52 R N 1.290 121.787 120.500 -0.005 0.000 2.241 52 R HA -0.112 4.228 4.340 -0.000 0.000 0.224 52 R C 2.226 178.491 176.300 -0.057 0.000 1.101 52 R CA 1.012 57.093 56.100 -0.032 0.000 0.995 52 R CB -0.056 30.218 30.300 -0.043 0.000 0.870 52 R HN 0.112 nan 8.270 nan 0.000 0.463 53 R N 0.505 120.991 120.500 -0.024 0.000 2.119 53 R HA -0.048 4.292 4.340 -0.000 0.000 0.222 53 R C 1.025 177.344 176.300 0.032 0.000 1.088 53 R CA 1.226 57.340 56.100 0.023 0.000 0.984 53 R CB 0.139 30.481 30.300 0.070 0.000 0.884 53 R HN 0.106 nan 8.270 nan 0.000 0.447 54 K N 0.041 120.427 120.400 -0.024 0.000 2.555 54 K HA -0.045 4.275 4.320 -0.000 0.000 0.193 54 K C 1.420 177.969 176.600 -0.084 0.000 1.032 54 K CA 0.706 56.961 56.287 -0.054 0.000 1.004 54 K CB 0.237 32.712 32.500 -0.041 0.000 0.804 54 K HN 0.286 nan 8.250 nan 0.000 0.496 55 R N -0.503 119.945 120.500 -0.087 0.000 2.276 55 R HA 0.096 4.436 4.340 -0.000 0.000 0.195 55 R C 1.208 177.407 176.300 -0.168 0.000 0.908 55 R CA -0.018 56.014 56.100 -0.114 0.000 1.083 55 R CB 0.024 30.275 30.300 -0.082 0.000 1.182 55 R HN 0.089 nan 8.270 nan 0.000 0.608 56 D N 0.796 121.096 120.400 -0.167 0.000 2.178 56 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 56 D C 1.431 177.496 176.300 -0.393 0.000 0.980 56 D CA 1.301 55.151 54.000 -0.249 0.000 0.842 56 D CB 0.078 40.731 40.800 -0.244 0.000 0.948 56 D HN 0.034 nan 8.370 nan 0.000 0.472 57 F N 1.097 120.766 119.950 -0.467 0.000 2.037 57 F HA -0.059 4.468 4.527 -0.000 0.000 0.291 57 F C 2.641 177.707 175.800 -1.223 0.000 1.137 57 F CA 0.937 58.449 58.000 -0.814 0.000 1.178 57 F CB -0.342 38.132 39.000 -0.877 0.000 0.995 57 F HN -0.242 nan 8.300 nan 0.000 0.472 58 R N 0.539 120.451 120.500 -0.981 0.000 2.228 58 R HA -0.254 4.086 4.340 -0.000 0.000 0.259 58 R C 2.207 178.350 176.300 -0.261 0.000 1.183 58 R CA 1.776 57.510 56.100 -0.609 0.000 1.002 58 R CB -0.316 29.871 30.300 -0.189 0.000 0.879 58 R HN 0.239 nan 8.270 nan 0.000 0.467 59 R N 0.114 120.431 120.500 -0.306 0.000 2.057 59 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 59 R C 2.366 178.550 176.300 -0.193 0.000 1.136 59 R CA 1.372 57.344 56.100 -0.214 0.000 0.952 59 R CB -0.440 29.731 30.300 -0.216 0.000 0.848 59 R HN 0.287 nan 8.270 nan 0.000 0.430 60 L N 0.402 121.455 121.223 -0.284 0.000 1.990 60 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 60 L C 1.788 178.663 176.870 0.007 0.000 1.072 60 L CA 1.964 56.689 54.840 -0.191 0.000 0.755 60 L CB -0.839 41.040 42.059 -0.299 0.000 0.889 60 L HN 0.341 nan 8.230 nan 0.000 0.432 61 W N 0.703 121.976 121.300 -0.046 0.000 2.315 61 W HA -0.254 4.406 4.660 0.000 0.000 0.323 61 W C 2.737 179.216 176.519 -0.068 0.000 1.233 61 W CA 1.021 58.347 57.345 -0.031 0.000 1.267 61 W CB -1.501 27.971 29.460 0.021 0.000 1.160 61 W HN 0.185 nan 8.180 nan 0.000 0.474 62 I N -0.080 120.583 120.570 0.155 0.000 2.194 62 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 62 I C 2.190 178.258 176.117 -0.081 0.000 1.093 62 I CA 1.458 62.737 61.300 -0.036 0.000 1.355 62 I CB -1.115 36.724 38.000 -0.270 0.000 1.046 62 I HN -0.224 nan 8.210 nan 0.000 0.413 63 V N 0.763 120.633 119.914 -0.072 0.000 2.295 63 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 63 V C 2.578 178.647 176.094 -0.042 0.000 1.049 63 V CA 1.870 64.127 62.300 -0.071 0.000 1.024 63 V CB -0.805 30.974 31.823 -0.075 0.000 0.648 63 V HN 0.378 nan 8.190 nan 0.000 0.447 64 R N -0.431 120.057 120.500 -0.020 0.000 2.081 64 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 64 R C 2.281 178.522 176.300 -0.098 0.000 1.131 64 R CA 1.699 57.773 56.100 -0.044 0.000 0.960 64 R CB -0.421 29.869 30.300 -0.017 0.000 0.856 64 R HN 0.457 nan 8.270 nan 0.000 0.436 65 I N 0.985 121.504 120.570 -0.084 0.000 2.113 65 I HA -0.309 3.861 4.170 -0.000 0.000 0.238 65 I C 2.254 178.328 176.117 -0.070 0.000 1.070 65 I CA 1.506 62.714 61.300 -0.153 0.000 1.332 65 I CB -0.496 37.472 38.000 -0.054 0.000 1.044 65 I HN 0.193 nan 8.210 nan 0.000 0.402 66 N N 1.242 119.967 118.700 0.042 0.000 2.205 66 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 66 N C 1.680 177.217 175.510 0.045 0.000 1.015 66 N CA 1.673 54.780 53.050 0.095 0.000 0.862 66 N CB -0.037 38.497 38.487 0.080 0.000 0.986 66 N HN 0.361 nan 8.380 nan 0.000 0.429 67 A N 0.094 122.913 122.820 -0.002 0.000 1.872 67 A HA 0.175 4.495 4.320 -0.000 0.000 0.214 67 A C 2.361 179.943 177.584 -0.002 0.000 1.187 67 A CA 1.681 53.715 52.037 -0.006 0.000 0.614 67 A CB -1.223 17.761 19.000 -0.028 0.000 0.826 67 A HN 0.440 nan 8.150 nan 0.000 0.442 68 A N -0.363 122.432 122.820 -0.041 0.000 1.897 68 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 68 A C 2.288 179.941 177.584 0.115 0.000 1.181 68 A CA 1.690 53.703 52.037 -0.040 0.000 0.620 68 A CB -1.390 17.468 19.000 -0.236 0.000 0.821 68 A HN 1.233 nan 8.150 nan 0.000 0.443 69 C N -1.561 117.883 119.300 0.240 0.000 2.576 69 C HA 0.377 4.837 4.460 -0.000 0.000 0.267 69 C C 2.145 177.257 174.990 0.203 0.000 1.364 69 C CA 0.321 59.548 59.018 0.348 0.000 1.723 69 C CB -1.677 26.359 27.740 0.494 0.000 1.778 69 C HN 0.549 nan 8.230 nan 0.000 0.572 70 R N 0.190 120.768 120.500 0.131 0.000 2.310 70 R HA 0.103 4.443 4.340 -0.000 0.000 0.202 70 R C 2.254 178.614 176.300 0.101 0.000 0.933 70 R CA 0.406 56.573 56.100 0.112 0.000 1.054 70 R CB -0.186 30.163 30.300 0.082 0.000 0.985 70 R HN 0.671 nan 8.270 nan 0.000 0.489 71 Q N -1.135 118.716 119.800 0.085 0.000 2.163 71 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 71 Q C 0.234 176.381 176.000 0.244 0.000 0.954 71 Q CA 0.871 56.737 55.803 0.105 0.000 0.851 71 Q CB 0.381 29.135 28.738 0.026 0.000 0.928 71 Q HN 0.586 nan 8.270 nan 0.000 0.459 72 H N -0.212 118.926 119.070 0.114 0.000 2.713 72 H HA 0.240 4.796 4.556 -0.000 0.000 0.294 72 H C -0.040 175.324 175.328 0.059 0.000 1.366 72 H CA -0.440 55.649 56.048 0.068 0.000 1.139 72 H CB -0.110 29.676 29.762 0.041 0.000 1.487 72 H HN 0.312 nan 8.280 nan 0.000 0.504 73 G N 2.268 111.173 108.800 0.175 0.000 2.274 73 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.251 73 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.251 73 G C -0.537 174.430 174.900 0.112 0.000 0.836 73 G CA 0.629 45.799 45.100 0.117 0.000 1.246 73 G HN 0.521 nan 8.290 nan 0.000 0.355 74 L N -1.950 119.348 121.223 0.125 0.000 3.089 74 L HA 0.466 4.806 4.340 -0.000 0.000 0.235 74 L C -0.844 176.120 176.870 0.156 0.000 0.991 74 L CA -1.709 53.210 54.840 0.131 0.000 1.052 74 L CB -0.142 41.998 42.059 0.135 0.000 1.489 74 L HN 0.212 nan 8.230 nan 0.000 0.414 75 N N 0.840 119.629 118.700 0.149 0.000 2.530 75 N HA 0.203 4.943 4.740 -0.000 0.000 0.277 75 N C 0.564 176.199 175.510 0.209 0.000 1.168 75 N CA -0.046 53.103 53.050 0.166 0.000 0.979 75 N CB 0.929 39.501 38.487 0.142 0.000 1.141 75 N HN 0.985 nan 8.380 nan 0.000 0.459 76 Y N 2.187 122.536 120.300 0.081 0.000 2.114 76 Y HA -0.336 4.214 4.550 -0.000 0.000 0.282 76 Y C 2.505 178.477 175.900 0.120 0.000 1.165 76 Y CA 2.388 60.516 58.100 0.046 0.000 1.148 76 Y CB -0.343 38.109 38.460 -0.012 0.000 0.972 76 Y HN 0.625 nan 8.280 nan 0.000 0.504 77 S N -0.369 115.515 115.700 0.307 0.000 2.380 77 S HA -0.330 4.140 4.470 -0.000 0.000 0.229 77 S C 2.077 176.727 174.600 0.084 0.000 1.050 77 S CA 3.321 61.641 58.200 0.200 0.000 1.100 77 S CB -1.226 62.081 63.200 0.178 0.000 0.984 77 S HN 0.810 nan 8.310 nan 0.000 0.434 78 T N -1.079 113.544 114.554 0.115 0.000 2.812 78 T HA -0.008 4.342 4.350 -0.000 0.000 0.264 78 T C 1.644 176.429 174.700 0.141 0.000 1.042 78 T CA 1.209 63.386 62.100 0.129 0.000 1.140 78 T CB -1.061 67.871 68.868 0.107 0.000 0.870 78 T HN 0.515 nan 8.240 nan 0.000 0.445 79 F N 2.206 122.125 119.950 -0.051 0.000 2.087 79 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 79 F C 1.938 177.662 175.800 -0.127 0.000 1.100 79 F CA 1.303 59.254 58.000 -0.082 0.000 1.226 79 F CB -0.225 38.732 39.000 -0.071 0.000 0.983 79 F HN 0.007 nan 8.300 nan 0.000 0.479 80 I N 0.220 120.921 120.570 0.218 0.000 2.226 80 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 80 I C 2.343 178.523 176.117 0.105 0.000 1.100 80 I CA 1.634 62.977 61.300 0.071 0.000 1.374 80 I CB -2.015 35.803 38.000 -0.304 0.000 1.057 80 I HN 0.299 nan 8.210 nan 0.000 0.413 81 H N 1.332 120.397 119.070 -0.008 0.000 2.319 81 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 81 H C 2.253 177.566 175.328 -0.025 0.000 1.092 81 H CA 1.701 57.746 56.048 -0.005 0.000 1.302 81 H CB -0.692 29.071 29.762 0.002 0.000 1.373 81 H HN 0.264 nan 8.280 nan 0.000 0.497 82 G N 0.744 109.507 108.800 -0.062 0.000 2.719 82 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 82 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 82 G C 1.579 176.358 174.900 -0.202 0.000 1.234 82 G CA 1.431 46.415 45.100 -0.193 0.000 0.788 82 G HN 0.405 nan 8.290 nan 0.000 0.619 83 L N 0.991 122.118 121.223 -0.161 0.000 2.261 83 L HA -0.019 4.321 4.340 -0.000 0.000 0.216 83 L C 2.623 179.455 176.870 -0.062 0.000 1.114 83 L CA 1.783 56.563 54.840 -0.099 0.000 0.777 83 L CB -0.522 41.545 42.059 0.013 0.000 0.910 83 L HN 0.323 nan 8.230 nan 0.000 0.440 84 K N -0.080 120.281 120.400 -0.064 0.000 2.001 84 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 84 K C 2.080 178.624 176.600 -0.094 0.000 1.048 84 K CA 1.312 57.573 56.287 -0.043 0.000 0.932 84 K CB 0.066 32.577 32.500 0.018 0.000 0.715 84 K HN 0.242 nan 8.250 nan 0.000 0.437 85 K N 0.033 120.316 120.400 -0.194 0.000 2.103 85 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 85 K C 2.186 178.715 176.600 -0.118 0.000 1.052 85 K CA 0.886 57.071 56.287 -0.170 0.000 0.945 85 K CB -0.081 32.270 32.500 -0.248 0.000 0.722 85 K HN 0.184 nan 8.250 nan 0.000 0.443 86 A N 0.592 123.335 122.820 -0.128 0.000 1.917 86 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 86 A C 1.851 179.394 177.584 -0.069 0.000 1.182 86 A CA 2.358 54.333 52.037 -0.103 0.000 0.633 86 A CB -0.599 18.328 19.000 -0.122 0.000 0.819 86 A HN 0.502 nan 8.150 nan 0.000 0.448 87 G N -2.076 106.691 108.800 -0.055 0.000 2.428 87 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.199 87 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.199 87 G C 0.222 175.112 174.900 -0.017 0.000 1.005 87 G CA -0.186 44.895 45.100 -0.032 0.000 0.671 87 G HN 0.752 nan 8.290 nan 0.000 0.485 88 I N 1.423 121.982 120.570 -0.019 0.000 2.845 88 I HA 0.228 4.398 4.170 -0.000 0.000 0.296 88 I C 0.834 176.964 176.117 0.022 0.000 1.216 88 I CA 0.763 62.064 61.300 0.002 0.000 1.438 88 I CB 0.120 38.124 38.000 0.007 0.000 1.342 88 I HN 0.353 nan 8.210 nan 0.000 0.577 89 E N 3.500 123.714 120.200 0.025 0.000 2.562 89 E HA 0.160 4.510 4.350 -0.000 0.000 0.214 89 E C 0.639 177.260 176.600 0.035 0.000 0.979 89 E CA -0.152 56.267 56.400 0.032 0.000 1.002 89 E CB 0.903 30.617 29.700 0.023 0.000 1.048 89 E HN 0.545 nan 8.360 nan 0.000 0.488 90 V N 1.780 121.715 119.914 0.036 0.000 4.012 90 V HA -0.174 3.946 4.120 -0.000 0.000 0.284 90 V C 1.464 177.587 176.094 0.047 0.000 1.020 90 V CA 1.025 63.345 62.300 0.034 0.000 1.039 90 V CB 0.129 31.979 31.823 0.045 0.000 1.203 90 V HN 0.242 nan 8.190 nan 0.000 0.456 91 D N 0.200 120.621 120.400 0.035 0.000 4.331 91 D HA -0.330 4.310 4.640 -0.000 0.000 0.234 91 D C 1.460 177.733 176.300 -0.045 0.000 1.221 91 D CA 2.327 56.336 54.000 0.016 0.000 2.279 91 D CB -0.617 40.252 40.800 0.115 0.000 1.210 91 D HN 1.042 nan 8.370 nan 0.000 0.417 92 R N 1.065 121.573 120.500 0.014 0.000 3.387 92 R HA -0.355 3.985 4.340 -0.000 0.000 0.254 92 R C 0.618 176.918 176.300 0.000 0.000 1.006 92 R CA 2.485 58.598 56.100 0.022 0.000 0.677 92 R CB -1.829 28.466 30.300 -0.008 0.000 1.063 92 R HN 0.614 nan 8.270 nan 0.000 0.453 93 K N -1.233 119.189 120.400 0.037 0.000 4.353 93 K HA -0.344 3.976 4.320 -0.000 0.000 0.365 93 K C 1.165 177.586 176.600 -0.299 0.000 0.624 93 K CA 2.382 58.717 56.287 0.080 0.000 1.576 93 K CB -1.567 31.151 32.500 0.364 0.000 1.301 93 K HN 0.554 nan 8.250 nan 0.000 0.524 94 N N 0.699 118.987 118.700 -0.687 0.000 2.135 94 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 94 N C 0.862 175.887 175.510 -0.808 0.000 1.027 94 N CA 1.466 53.631 53.050 -1.474 0.000 0.849 94 N CB 0.030 37.832 38.487 -1.141 0.000 1.002 94 N HN 0.365 nan 8.380 nan 0.000 0.425 95 L N 0.630 121.599 121.223 -0.423 0.000 2.855 95 L HA 0.248 4.588 4.340 -0.000 0.000 0.245 95 L C 1.164 177.918 176.870 -0.194 0.000 1.276 95 L CA -0.152 54.535 54.840 -0.255 0.000 1.118 95 L CB -0.124 41.847 42.059 -0.145 0.000 1.444 95 L HN 0.162 nan 8.230 nan 0.000 0.440 96 A N -1.544 121.114 122.820 -0.270 0.000 2.308 96 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 96 A C 1.551 178.972 177.584 -0.272 0.000 1.216 96 A CA 0.088 51.968 52.037 -0.262 0.000 0.864 96 A CB -0.087 18.766 19.000 -0.244 0.000 0.902 96 A HN 0.373 nan 8.150 nan 0.000 0.499 97 D N 0.352 120.602 120.400 -0.249 0.000 2.413 97 D HA 0.072 4.712 4.640 -0.000 0.000 0.237 97 D C 1.043 177.265 176.300 -0.130 0.000 1.171 97 D CA 0.341 54.235 54.000 -0.176 0.000 0.839 97 D CB 0.104 40.800 40.800 -0.174 0.000 0.950 97 D HN 0.599 nan 8.370 nan 0.000 0.499 98 L N -1.718 119.422 121.223 -0.139 0.000 2.694 98 L HA 0.368 4.708 4.340 -0.000 0.000 0.228 98 L C 2.029 178.848 176.870 -0.086 0.000 1.048 98 L CA 0.209 55.004 54.840 -0.075 0.000 0.887 98 L CB -0.221 41.819 42.059 -0.032 0.000 1.265 98 L HN -0.113 nan 8.230 nan 0.000 0.492 99 A N 0.276 122.958 122.820 -0.230 0.000 2.178 99 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 99 A C 1.896 179.316 177.584 -0.273 0.000 1.157 99 A CA 1.706 53.480 52.037 -0.437 0.000 0.689 99 A CB -0.650 17.503 19.000 -1.411 0.000 0.787 99 A HN 0.381 nan 8.150 nan 0.000 0.465 100 V N -1.288 118.512 119.914 -0.189 0.000 2.685 100 V HA -0.024 4.096 4.120 -0.000 0.000 0.244 100 V C 2.388 178.449 176.094 -0.054 0.000 1.054 100 V CA 1.515 63.746 62.300 -0.115 0.000 1.076 100 V CB -0.607 31.159 31.823 -0.096 0.000 0.725 100 V HN 0.480 nan 8.190 nan 0.000 0.467 101 R N 0.071 120.546 120.500 -0.043 0.000 2.087 101 R HA 0.142 4.482 4.340 -0.000 0.000 0.213 101 R C 0.429 176.734 176.300 0.009 0.000 1.137 101 R CA 0.453 56.545 56.100 -0.014 0.000 1.022 101 R CB 0.248 30.539 30.300 -0.015 0.000 0.920 101 R HN 0.345 nan 8.270 nan 0.000 0.451 102 E N 1.687 121.899 120.200 0.019 0.000 2.597 102 E HA 0.134 4.484 4.350 -0.000 0.000 0.235 102 E C -2.012 174.648 176.600 0.099 0.000 1.155 102 E CA -1.946 54.484 56.400 0.051 0.000 1.199 102 E CB 0.934 30.662 29.700 0.047 0.000 1.409 102 E HN 0.177 nan 8.360 nan 0.000 0.453 103 P HA -0.285 nan 4.420 nan 0.000 0.217 103 P C 0.950 178.391 177.300 0.234 0.000 1.158 103 P CA 1.567 64.782 63.100 0.192 0.000 0.887 103 P CB 0.487 32.280 31.700 0.155 0.000 0.792 104 Q N 0.112 120.003 119.800 0.151 0.000 2.045 104 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 104 Q C 2.392 178.461 176.000 0.116 0.000 0.991 104 Q CA 1.764 57.636 55.803 0.116 0.000 0.851 104 Q CB -1.934 26.846 28.738 0.071 0.000 0.911 104 Q HN 0.136 nan 8.270 nan 0.000 0.418 105 V N 0.404 120.388 119.914 0.118 0.000 2.332 105 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 105 V C 1.929 178.122 176.094 0.165 0.000 1.055 105 V CA 1.838 64.204 62.300 0.110 0.000 1.038 105 V CB -0.701 31.180 31.823 0.098 0.000 0.651 105 V HN 0.291 nan 8.190 nan 0.000 0.450 106 F N 1.593 121.587 119.950 0.073 0.000 2.075 106 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 106 F C 2.337 178.226 175.800 0.149 0.000 1.113 106 F CA 1.165 59.229 58.000 0.108 0.000 1.218 106 F CB -0.943 38.109 39.000 0.087 0.000 0.984 106 F HN 0.072 nan 8.300 nan 0.000 0.472 107 A N 0.494 123.376 122.820 0.103 0.000 1.870 107 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 107 A C 2.329 179.869 177.584 -0.073 0.000 1.224 107 A CA 2.189 54.274 52.037 0.080 0.000 0.650 107 A CB -1.418 17.683 19.000 0.167 0.000 0.836 107 A HN 0.514 nan 8.150 nan 0.000 0.454 108 E N -0.209 119.969 120.200 -0.038 0.000 2.086 108 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 108 E C 2.050 178.578 176.600 -0.120 0.000 1.012 108 E CA 1.638 57.999 56.400 -0.064 0.000 0.812 108 E CB -0.380 29.305 29.700 -0.026 0.000 0.743 108 E HN 0.629 nan 8.360 nan 0.000 0.453 109 L N 0.234 121.381 121.223 -0.127 0.000 2.129 109 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 109 L C 2.602 179.253 176.870 -0.365 0.000 1.087 109 L CA 0.860 55.591 54.840 -0.181 0.000 0.757 109 L CB -0.315 41.703 42.059 -0.069 0.000 0.896 109 L HN 0.054 nan 8.230 nan 0.000 0.434 110 V N -0.673 118.989 119.914 -0.420 0.000 2.295 110 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 110 V C 2.399 178.301 176.094 -0.319 0.000 1.049 110 V CA 1.786 63.813 62.300 -0.455 0.000 1.024 110 V CB -0.472 31.201 31.823 -0.250 0.000 0.648 110 V HN 0.396 nan 8.190 nan 0.000 0.447 111 E N 0.247 120.318 120.200 -0.214 0.000 2.017 111 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 111 E C 2.393 178.890 176.600 -0.170 0.000 0.997 111 E CA 1.010 57.313 56.400 -0.162 0.000 0.804 111 E CB -0.424 29.205 29.700 -0.119 0.000 0.757 111 E HN 0.338 nan 8.360 nan 0.000 0.448 112 R N 0.144 120.542 120.500 -0.170 0.000 2.211 112 R HA -0.111 4.229 4.340 -0.000 0.000 0.240 112 R C 1.942 178.126 176.300 -0.194 0.000 1.144 112 R CA 1.206 57.214 56.100 -0.154 0.000 0.992 112 R CB -0.453 29.767 30.300 -0.135 0.000 0.869 112 R HN 0.211 nan 8.270 nan 0.000 0.462 113 A N 0.946 123.597 122.820 -0.282 0.000 1.887 113 A HA -0.018 4.302 4.320 -0.000 0.000 0.212 113 A C 1.802 179.239 177.584 -0.245 0.000 1.198 113 A CA 0.508 52.343 52.037 -0.336 0.000 0.628 113 A CB -0.014 18.610 19.000 -0.627 0.000 0.847 113 A HN 0.027 nan 8.150 nan 0.000 0.449 114 K N 0.601 120.871 120.400 -0.218 0.000 2.585 114 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 114 K C 1.130 177.664 176.600 -0.110 0.000 1.037 114 K CA 0.828 57.031 56.287 -0.140 0.000 0.964 114 K CB -0.348 32.082 32.500 -0.117 0.000 0.787 114 K HN 0.416 nan 8.250 nan 0.000 0.488 115 A N 1.021 123.768 122.820 -0.122 0.000 2.476 115 A HA 0.433 4.753 4.320 -0.000 0.000 0.263 115 A C 0.122 177.648 177.584 -0.096 0.000 1.342 115 A CA 0.093 52.073 52.037 -0.096 0.000 0.926 115 A CB 0.052 18.997 19.000 -0.093 0.000 1.019 115 A HN 0.120 nan 8.150 nan 0.000 0.515 116 A N -0.087 122.671 122.820 -0.104 0.000 2.508 116 A HA 0.551 4.871 4.320 -0.000 0.000 0.297 116 A C -0.286 177.239 177.584 -0.098 0.000 1.036 116 A CA -0.348 51.624 52.037 -0.109 0.000 0.957 116 A CB 0.511 19.422 19.000 -0.150 0.000 1.428 116 A HN 0.492 nan 8.150 nan 0.000 0.393 117 Q N -0.064 119.706 119.800 -0.050 0.000 2.373 117 Q HA -0.124 4.216 4.340 -0.000 0.000 0.333 117 Q C -0.016 175.992 176.000 0.014 0.000 1.359 117 Q CA 1.548 57.356 55.803 0.009 0.000 0.830 117 Q CB -1.173 27.610 28.738 0.076 0.000 1.044 117 Q HN 2.183 nan 8.270 nan 0.000 0.328 118 G N 0.000 108.803 108.800 0.005 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 45.102 45.100 0.004 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925