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 2wdn_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 0.000 177.300 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 R N 1.076 121.576 120.500 -0.000 0.000 2.457 3 R HA 0.777 5.117 4.340 -0.000 0.000 0.284 3 R C -0.619 175.680 176.300 -0.000 0.000 1.024 3 R CA -0.186 55.914 56.100 -0.000 0.000 1.025 3 R CB 0.919 31.219 30.300 0.000 0.000 1.063 3 R HN 0.602 nan 8.270 nan 0.000 0.493 4 A N 5.084 127.904 122.820 -0.001 0.000 2.815 4 A HA 0.237 4.557 4.320 -0.000 0.000 0.318 4 A C -0.842 176.741 177.584 -0.001 0.000 1.186 4 A CA -0.948 51.089 52.037 -0.001 0.000 0.754 4 A CB 0.155 19.154 19.000 -0.002 0.000 1.151 4 A HN 0.844 nan 8.150 nan 0.000 0.452 5 K N 0.766 121.166 120.400 -0.000 0.000 2.380 5 K HA 0.279 4.599 4.320 -0.000 0.000 0.267 5 K C 0.734 177.334 176.600 0.000 0.000 0.990 5 K CA 0.272 56.559 56.287 0.001 0.000 0.946 5 K CB 0.214 32.715 32.500 0.002 0.000 0.937 5 K HN 0.222 nan 8.250 nan 0.000 0.491 6 T N 1.407 115.961 114.554 0.001 0.000 2.544 6 T HA -0.174 4.176 4.350 -0.000 0.000 0.264 6 T C 1.238 175.938 174.700 -0.000 0.000 1.096 6 T CA 1.973 64.072 62.100 -0.000 0.000 1.181 6 T CB -0.989 67.880 68.868 0.003 0.000 0.864 6 T HN 1.025 nan 8.240 nan 0.000 0.415 7 G N 0.115 108.917 108.800 0.003 0.000 2.509 7 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.259 7 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.259 7 G C 0.942 175.844 174.900 0.004 0.000 1.169 7 G CA 0.402 45.504 45.100 0.003 0.000 0.953 7 G HN 0.603 nan 8.290 nan 0.000 0.563 8 V N 1.317 121.232 119.914 0.002 0.000 2.255 8 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 8 V C 3.108 179.201 176.094 -0.001 0.000 1.051 8 V CA 3.098 65.399 62.300 0.003 0.000 1.018 8 V CB -1.556 30.267 31.823 -0.000 0.000 0.641 8 V HN 1.241 nan 8.190 nan 0.000 0.445 9 V N 0.454 120.363 119.914 -0.008 0.000 2.256 9 V HA -0.489 3.631 4.120 -0.000 0.000 0.256 9 V C 2.493 178.567 176.094 -0.034 0.000 1.060 9 V CA 3.115 65.403 62.300 -0.020 0.000 1.081 9 V CB -1.196 30.613 31.823 -0.023 0.000 0.709 9 V HN 0.516 nan 8.190 nan 0.000 0.471 10 R N -0.043 120.437 120.500 -0.033 0.000 2.094 10 R HA -0.242 4.098 4.340 -0.000 0.000 0.239 10 R C 2.640 178.931 176.300 -0.015 0.000 1.137 10 R CA 2.297 58.359 56.100 -0.062 0.000 0.943 10 R CB -0.385 29.906 30.300 -0.014 0.000 0.850 10 R HN 0.590 nan 8.270 nan 0.000 0.433 11 R N 0.409 120.942 120.500 0.054 0.000 2.103 11 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 11 R C 2.240 178.582 176.300 0.070 0.000 1.142 11 R CA 1.811 57.969 56.100 0.097 0.000 0.960 11 R CB -0.125 30.209 30.300 0.057 0.000 0.858 11 R HN 0.270 nan 8.270 nan 0.000 0.439 12 R N 0.189 120.701 120.500 0.020 0.000 2.073 12 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 12 R C 2.158 178.455 176.300 -0.005 0.000 1.134 12 R CA 1.436 57.540 56.100 0.007 0.000 0.952 12 R CB -0.196 30.101 30.300 -0.006 0.000 0.850 12 R HN 0.098 nan 8.270 nan 0.000 0.433 13 K N 0.196 120.563 120.400 -0.054 0.000 2.211 13 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 13 K C 1.817 178.384 176.600 -0.054 0.000 1.047 13 K CA 1.520 57.755 56.287 -0.088 0.000 0.935 13 K CB -0.599 31.800 32.500 -0.170 0.000 0.728 13 K HN 0.520 nan 8.250 nan 0.000 0.452 14 H N 0.950 120.010 119.070 -0.016 0.000 2.284 14 H HA -0.015 4.541 4.556 0.000 0.000 0.304 14 H C 2.130 177.444 175.328 -0.024 0.000 1.069 14 H CA 1.263 57.298 56.048 -0.021 0.000 1.327 14 H CB 0.173 29.924 29.762 -0.017 0.000 1.387 14 H HN 0.057 nan 8.280 nan 0.000 0.498 15 K N 2.073 122.545 120.400 0.119 0.000 2.211 15 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 15 K C 1.835 178.450 176.600 0.025 0.000 1.047 15 K CA 1.405 57.719 56.287 0.046 0.000 0.935 15 K CB -0.190 32.326 32.500 0.026 0.000 0.728 15 K HN 0.253 nan 8.250 nan 0.000 0.452 16 K N 0.688 121.104 120.400 0.027 0.000 2.032 16 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 16 K C 2.053 178.655 176.600 0.003 0.000 1.048 16 K CA 1.380 57.671 56.287 0.008 0.000 0.927 16 K CB -0.004 32.497 32.500 0.001 0.000 0.712 16 K HN 0.120 nan 8.250 nan 0.000 0.441 17 I N 1.620 122.200 120.570 0.015 0.000 2.333 17 I HA -0.188 3.982 4.170 -0.000 0.000 0.246 17 I C 2.440 178.554 176.117 -0.004 0.000 1.106 17 I CA 0.855 62.156 61.300 0.002 0.000 1.411 17 I CB -1.066 36.937 38.000 0.005 0.000 1.082 17 I HN 0.191 nan 8.210 nan 0.000 0.420 18 L N 0.650 121.875 121.223 0.003 0.000 2.081 18 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 18 L C 2.633 179.473 176.870 -0.049 0.000 1.080 18 L CA 1.475 56.303 54.840 -0.019 0.000 0.754 18 L CB -0.584 41.464 42.059 -0.020 0.000 0.893 18 L HN 0.270 nan 8.230 nan 0.000 0.433 19 K N 0.182 120.558 120.400 -0.040 0.000 2.103 19 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 19 K C 2.063 178.613 176.600 -0.083 0.000 1.048 19 K CA 1.192 57.446 56.287 -0.055 0.000 0.930 19 K CB 0.019 32.498 32.500 -0.035 0.000 0.716 19 K HN 0.235 nan 8.250 nan 0.000 0.444 20 L N 0.613 121.796 121.223 -0.067 0.000 2.275 20 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 20 L C 2.253 179.010 176.870 -0.188 0.000 1.119 20 L CA 1.503 56.298 54.840 -0.076 0.000 0.790 20 L CB -0.878 41.170 42.059 -0.017 0.000 0.919 20 L HN 0.277 nan 8.230 nan 0.000 0.443 21 A N -1.380 121.306 122.820 -0.223 0.000 2.178 21 A HA -0.017 4.303 4.320 -0.000 0.000 0.211 21 A C 0.942 178.118 177.584 -0.679 0.000 1.157 21 A CA -0.087 51.637 52.037 -0.523 0.000 0.780 21 A CB -0.036 18.943 19.000 -0.035 0.000 0.828 21 A HN 0.082 nan 8.150 nan 0.000 0.476 22 K N 0.373 120.557 120.400 -0.359 0.000 2.477 22 K HA 0.116 4.436 4.320 -0.000 0.000 0.275 22 K C 1.134 177.536 176.600 -0.330 0.000 1.054 22 K CA 1.178 57.311 56.287 -0.257 0.000 1.135 22 K CB -0.246 32.158 32.500 -0.160 0.000 0.854 22 K HN 0.788 nan 8.250 nan 0.000 0.484 23 G N 2.873 111.542 108.800 -0.218 0.000 2.352 23 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.204 23 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.204 23 G C 0.063 174.987 174.900 0.042 0.000 1.004 23 G CA -0.481 44.548 45.100 -0.119 0.000 0.648 23 G HN 0.553 nan 8.290 nan 0.000 0.491 24 Y N 0.225 120.552 120.300 0.046 0.000 2.426 24 Y HA 0.341 4.891 4.550 0.000 0.000 0.344 24 Y C 1.164 177.139 175.900 0.125 0.000 1.256 24 Y CA -0.818 57.336 58.100 0.090 0.000 1.451 24 Y CB 0.513 39.012 38.460 0.066 0.000 1.342 24 Y HN 0.275 nan 8.280 nan 0.000 0.600 25 W N 2.779 124.183 121.300 0.174 0.000 2.190 25 W HA 0.244 4.904 4.660 -0.000 0.000 0.330 25 W C 0.696 177.253 176.519 0.064 0.000 1.299 25 W CA 0.606 58.003 57.345 0.086 0.000 1.215 25 W CB 0.230 29.722 29.460 0.053 0.000 1.147 25 W HN 0.890 nan 8.180 nan 0.000 0.563 26 G N 4.692 113.158 108.800 -0.556 0.000 2.700 26 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.350 26 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.350 26 G C 1.044 175.920 174.900 -0.040 0.000 1.250 26 G CA 1.271 46.172 45.100 -0.332 0.000 0.978 26 G HN 0.693 nan 8.290 nan 0.000 0.551 27 L N 0.643 121.901 121.223 0.058 0.000 2.201 27 L HA -0.011 4.329 4.340 -0.000 0.000 0.212 27 L C 3.131 180.047 176.870 0.077 0.000 1.105 27 L CA 1.645 56.517 54.840 0.053 0.000 0.775 27 L CB -0.330 41.762 42.059 0.056 0.000 0.913 27 L HN 0.478 nan 8.230 nan 0.000 0.440 28 R N -0.539 120.041 120.500 0.134 0.000 2.355 28 R HA -0.127 4.213 4.340 -0.000 0.000 0.219 28 R C 1.758 178.193 176.300 0.225 0.000 1.107 28 R CA 1.343 57.532 56.100 0.148 0.000 1.021 28 R CB -0.144 30.241 30.300 0.141 0.000 0.852 28 R HN 0.423 nan 8.270 nan 0.000 0.475 29 S N -1.741 114.050 115.700 0.153 0.000 2.733 29 S HA 0.235 4.705 4.470 -0.000 0.000 0.247 29 S C 1.066 175.672 174.600 0.010 0.000 1.043 29 S CA -0.644 57.609 58.200 0.088 0.000 1.066 29 S CB 0.574 63.800 63.200 0.042 0.000 1.045 29 S HN -0.029 nan 8.310 nan 0.000 0.586 30 K N 1.875 122.279 120.400 0.005 0.000 2.306 30 K HA 0.293 4.613 4.320 -0.000 0.000 0.200 30 K C 0.870 177.449 176.600 -0.034 0.000 1.083 30 K CA 0.461 56.733 56.287 -0.026 0.000 0.959 30 K CB -0.581 31.899 32.500 -0.033 0.000 0.994 30 K HN 0.366 nan 8.250 nan 0.000 0.492 31 S N 0.966 116.652 115.700 -0.023 0.000 2.455 31 S HA 0.251 4.721 4.470 -0.000 0.000 0.278 31 S C 0.941 175.503 174.600 -0.063 0.000 1.216 31 S CA -0.407 57.766 58.200 -0.045 0.000 1.055 31 S CB -0.539 62.647 63.200 -0.024 0.000 0.939 31 S HN 0.253 nan 8.310 nan 0.000 0.494 32 F N 4.938 124.806 119.950 -0.136 0.000 2.753 32 F HA 0.221 4.748 4.527 -0.000 0.000 0.299 32 F C 1.486 177.237 175.800 -0.081 0.000 1.265 32 F CA 0.499 58.390 58.000 -0.182 0.000 1.453 32 F CB -1.369 37.277 39.000 -0.589 0.000 1.118 32 F HN 0.993 nan 8.300 nan 0.000 0.579 33 R N -1.896 118.573 120.500 -0.051 0.000 2.442 33 R HA 0.229 4.569 4.340 -0.000 0.000 0.312 33 R C 0.061 176.348 176.300 -0.021 0.000 0.869 33 R CA -0.222 55.866 56.100 -0.020 0.000 1.043 33 R CB -0.598 29.709 30.300 0.011 0.000 1.433 33 R HN 0.146 nan 8.270 nan 0.000 0.634 34 K N -0.262 120.124 120.400 -0.023 0.000 2.603 34 K HA 0.314 4.634 4.320 -0.000 0.000 0.205 34 K C 1.421 178.010 176.600 -0.018 0.000 1.500 34 K CA 0.888 57.170 56.287 -0.009 0.000 1.059 34 K CB 1.129 33.638 32.500 0.014 0.000 1.416 34 K HN 0.159 nan 8.250 nan 0.000 0.562 35 A N 1.700 124.519 122.820 -0.002 0.000 1.929 35 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 35 A C 2.187 179.724 177.584 -0.078 0.000 1.176 35 A CA 1.229 53.291 52.037 0.043 0.000 0.628 35 A CB -0.268 18.767 19.000 0.057 0.000 0.816 35 A HN 0.173 nan 8.150 nan 0.000 0.444 36 R N -0.034 120.370 120.500 -0.161 0.000 2.075 36 R HA -0.154 4.186 4.340 -0.000 0.000 0.230 36 R C 2.074 178.018 176.300 -0.594 0.000 1.140 36 R CA 1.800 57.650 56.100 -0.417 0.000 0.928 36 R CB -0.399 29.688 30.300 -0.354 0.000 0.834 36 R HN 0.635 nan 8.270 nan 0.000 0.429 37 E N -0.711 119.329 120.200 -0.268 0.000 2.086 37 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 37 E C 1.940 178.500 176.600 -0.066 0.000 1.012 37 E CA 2.182 58.559 56.400 -0.038 0.000 0.812 37 E CB -0.137 29.580 29.700 0.029 0.000 0.743 37 E HN 0.427 nan 8.360 nan 0.000 0.453 38 T N 1.190 115.661 114.554 -0.137 0.000 2.737 38 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 38 T C 1.927 176.487 174.700 -0.232 0.000 1.038 38 T CA 0.595 62.564 62.100 -0.218 0.000 1.144 38 T CB -0.174 68.493 68.868 -0.334 0.000 0.866 38 T HN 0.087 nan 8.240 nan 0.000 0.434 39 L N -0.084 121.038 121.223 -0.168 0.000 2.187 39 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 39 L C 2.120 178.961 176.870 -0.048 0.000 1.100 39 L CA 1.265 56.057 54.840 -0.079 0.000 0.765 39 L CB -0.499 41.522 42.059 -0.063 0.000 0.904 39 L HN 0.324 nan 8.230 nan 0.000 0.437 40 F N -0.420 119.484 119.950 -0.078 0.000 1.997 40 F HA -0.324 4.203 4.527 -0.000 0.000 0.296 40 F C 2.672 178.375 175.800 -0.162 0.000 1.160 40 F CA 0.812 58.758 58.000 -0.090 0.000 1.176 40 F CB -0.487 38.468 39.000 -0.076 0.000 0.964 40 F HN 0.060 nan 8.300 nan 0.000 0.484 41 A N 0.090 122.903 122.820 -0.012 0.000 1.986 41 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 41 A C 2.187 179.401 177.584 -0.618 0.000 1.171 41 A CA 1.846 53.679 52.037 -0.339 0.000 0.640 41 A CB -1.252 17.495 19.000 -0.421 0.000 0.811 41 A HN 0.443 nan 8.150 nan 0.000 0.451 42 A N -0.689 121.906 122.820 -0.374 0.000 1.930 42 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 42 A C 2.383 179.935 177.584 -0.052 0.000 1.175 42 A CA 1.776 53.668 52.037 -0.242 0.000 0.627 42 A CB -1.226 17.705 19.000 -0.115 0.000 0.815 42 A HN 0.721 nan 8.150 nan 0.000 0.443 43 G N -0.486 108.313 108.800 -0.002 0.000 2.408 43 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 43 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 43 G C 1.471 176.423 174.900 0.086 0.000 1.150 43 G CA 0.865 46.005 45.100 0.066 0.000 0.776 43 G HN 0.502 nan 8.290 nan 0.000 0.542 44 N N -0.452 118.279 118.700 0.052 0.000 2.331 44 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 44 N C 1.763 177.382 175.510 0.182 0.000 1.019 44 N CA 0.435 53.559 53.050 0.123 0.000 0.881 44 N CB -0.127 38.409 38.487 0.082 0.000 0.972 44 N HN 0.543 nan 8.380 nan 0.000 0.435 45 Y N 1.208 121.442 120.300 -0.109 0.000 2.109 45 Y HA -0.191 4.359 4.550 -0.000 0.000 0.285 45 Y C 2.619 178.300 175.900 -0.365 0.000 1.131 45 Y CA 0.592 58.464 58.100 -0.380 0.000 1.121 45 Y CB -0.191 38.138 38.460 -0.219 0.000 0.987 45 Y HN 0.044 nan 8.280 nan 0.000 0.495 46 A N 0.427 123.329 122.820 0.136 0.000 1.896 46 A HA -0.353 3.967 4.320 -0.000 0.000 0.220 46 A C 1.988 179.666 177.584 0.157 0.000 1.206 46 A CA 2.367 54.503 52.037 0.165 0.000 0.647 46 A CB -1.649 17.450 19.000 0.164 0.000 0.828 46 A HN 0.654 nan 8.150 nan 0.000 0.455 47 Y N 0.480 120.794 120.300 0.024 0.000 2.070 47 Y HA -0.105 4.445 4.550 -0.000 0.000 0.280 47 Y C 2.742 178.644 175.900 0.003 0.000 1.148 47 Y CA 1.478 59.589 58.100 0.019 0.000 1.125 47 Y CB -0.991 37.477 38.460 0.014 0.000 0.975 47 Y HN 0.315 nan 8.280 nan 0.000 0.492 48 A N -0.496 122.183 122.820 -0.235 0.000 2.024 48 A HA -0.218 4.101 4.320 -0.000 0.000 0.220 48 A C 1.918 179.401 177.584 -0.167 0.000 1.164 48 A CA 2.010 53.844 52.037 -0.338 0.000 0.643 48 A CB -0.935 17.924 19.000 -0.235 0.000 0.806 48 A HN 0.687 nan 8.150 nan 0.000 0.451 49 H N -0.753 118.257 119.070 -0.101 0.000 2.384 49 H HA 0.074 4.630 4.556 -0.000 0.000 0.300 49 H C 2.201 177.477 175.328 -0.087 0.000 1.057 49 H CA 1.234 57.225 56.048 -0.094 0.000 1.370 49 H CB -0.370 29.362 29.762 -0.051 0.000 1.417 49 H HN 0.467 nan 8.280 nan 0.000 0.527 50 R N 0.840 121.389 120.500 0.081 0.000 2.117 50 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 50 R C 2.142 178.439 176.300 -0.005 0.000 1.143 50 R CA 1.171 57.300 56.100 0.049 0.000 0.968 50 R CB 0.131 30.480 30.300 0.083 0.000 0.863 50 R HN 0.208 nan 8.270 nan 0.000 0.444 51 K N 0.191 120.545 120.400 -0.077 0.000 2.026 51 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 51 K C 2.027 178.587 176.600 -0.068 0.000 1.048 51 K CA 1.023 57.250 56.287 -0.100 0.000 0.929 51 K CB -0.257 32.118 32.500 -0.209 0.000 0.713 51 K HN 0.167 nan 8.250 nan 0.000 0.439 52 R N 0.868 121.330 120.500 -0.065 0.000 2.091 52 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 52 R C 2.404 178.625 176.300 -0.132 0.000 1.136 52 R CA 1.172 57.220 56.100 -0.088 0.000 0.959 52 R CB -0.391 29.863 30.300 -0.078 0.000 0.856 52 R HN 0.238 nan 8.270 nan 0.000 0.437 53 R N 1.100 121.527 120.500 -0.121 0.000 2.096 53 R HA -0.156 4.184 4.340 -0.000 0.000 0.240 53 R C 2.024 178.269 176.300 -0.090 0.000 1.139 53 R CA 1.777 57.779 56.100 -0.164 0.000 0.952 53 R CB 0.003 30.262 30.300 -0.067 0.000 0.854 53 R HN 0.023 nan 8.270 nan 0.000 0.436 54 K N 0.454 120.850 120.400 -0.007 0.000 2.160 54 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 54 K C 1.875 178.469 176.600 -0.009 0.000 1.047 54 K CA 2.011 58.326 56.287 0.048 0.000 0.930 54 K CB -0.253 32.276 32.500 0.049 0.000 0.720 54 K HN 0.517 nan 8.250 nan 0.000 0.450 55 R N -0.178 120.278 120.500 -0.074 0.000 2.437 55 R HA 0.186 4.526 4.340 -0.000 0.000 0.257 55 R C 0.971 177.162 176.300 -0.182 0.000 0.927 55 R CA 0.065 56.103 56.100 -0.103 0.000 1.078 55 R CB 0.259 30.517 30.300 -0.069 0.000 1.161 55 R HN -0.105 nan 8.270 nan 0.000 0.529 56 D N 0.365 120.612 120.400 -0.256 0.000 2.289 56 D HA 0.041 4.681 4.640 -0.000 0.000 0.207 56 D C 0.936 176.976 176.300 -0.432 0.000 0.966 56 D CA 0.822 54.614 54.000 -0.347 0.000 0.868 56 D CB 0.148 40.688 40.800 -0.434 0.000 0.943 56 D HN 0.267 nan 8.370 nan 0.000 0.514 57 F N 0.663 120.319 119.950 -0.490 0.000 2.446 57 F HA 0.113 4.640 4.527 0.000 0.000 0.292 57 F C 2.495 177.512 175.800 -1.304 0.000 1.096 57 F CA -0.115 57.328 58.000 -0.929 0.000 1.438 57 F CB 0.326 38.738 39.000 -0.980 0.000 1.107 57 F HN -0.283 nan 8.300 nan 0.000 0.546 58 R N 0.422 120.565 120.500 -0.595 0.000 2.140 58 R HA -0.230 4.110 4.340 -0.000 0.000 0.250 58 R C 2.143 178.321 176.300 -0.203 0.000 1.150 58 R CA 1.687 57.636 56.100 -0.251 0.000 0.966 58 R CB -0.397 29.874 30.300 -0.048 0.000 0.869 58 R HN 0.317 nan 8.270 nan 0.000 0.445 59 R N 0.222 120.571 120.500 -0.253 0.000 2.062 59 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 59 R C 2.404 178.596 176.300 -0.179 0.000 1.128 59 R CA 0.760 56.748 56.100 -0.186 0.000 0.960 59 R CB -0.490 29.707 30.300 -0.171 0.000 0.855 59 R HN 0.207 nan 8.270 nan 0.000 0.432 60 L N 0.562 121.636 121.223 -0.249 0.000 2.043 60 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 60 L C 1.817 178.679 176.870 -0.013 0.000 1.075 60 L CA 1.943 56.701 54.840 -0.136 0.000 0.752 60 L CB -0.583 41.433 42.059 -0.072 0.000 0.891 60 L HN 0.352 nan 8.230 nan 0.000 0.432 61 W N 0.110 121.425 121.300 0.025 0.000 2.353 61 W HA -0.206 4.454 4.660 0.000 0.000 0.319 61 W C 2.560 179.048 176.519 -0.052 0.000 1.207 61 W CA 0.123 57.463 57.345 -0.008 0.000 1.291 61 W CB -1.317 28.144 29.460 0.000 0.000 1.159 61 W HN 0.082 nan 8.180 nan 0.000 0.478 62 I N 0.717 121.354 120.570 0.113 0.000 2.091 62 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 62 I C 2.249 178.247 176.117 -0.198 0.000 1.046 62 I CA 1.696 62.861 61.300 -0.226 0.000 1.306 62 I CB -1.942 35.823 38.000 -0.393 0.000 1.018 62 I HN -0.139 nan 8.210 nan 0.000 0.404 63 V N 0.435 120.283 119.914 -0.110 0.000 2.287 63 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 63 V C 2.670 178.766 176.094 0.003 0.000 1.053 63 V CA 1.928 64.192 62.300 -0.061 0.000 1.027 63 V CB -0.927 30.868 31.823 -0.047 0.000 0.646 63 V HN 0.250 nan 8.190 nan 0.000 0.447 64 R N 0.013 120.538 120.500 0.043 0.000 2.091 64 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 64 R C 2.072 178.401 176.300 0.049 0.000 1.136 64 R CA 1.727 57.856 56.100 0.049 0.000 0.959 64 R CB -0.671 29.684 30.300 0.092 0.000 0.856 64 R HN 0.555 nan 8.270 nan 0.000 0.437 65 I N -0.055 120.587 120.570 0.119 0.000 2.072 65 I HA -0.299 3.871 4.170 -0.000 0.000 0.235 65 I C 1.977 178.274 176.117 0.301 0.000 1.058 65 I CA 1.729 63.180 61.300 0.251 0.000 1.320 65 I CB -0.580 37.637 38.000 0.362 0.000 1.047 65 I HN 0.229 nan 8.210 nan 0.000 0.397 66 N N 0.914 119.769 118.700 0.258 0.000 2.405 66 N HA -0.200 4.540 4.740 -0.000 0.000 0.189 66 N C 1.449 177.058 175.510 0.165 0.000 1.021 66 N CA 1.492 54.700 53.050 0.263 0.000 0.891 66 N CB 0.048 38.595 38.487 0.100 0.000 0.955 66 N HN 0.434 nan 8.380 nan 0.000 0.443 67 A N 0.140 123.019 122.820 0.097 0.000 1.843 67 A HA 0.318 4.638 4.320 -0.000 0.000 0.213 67 A C 2.367 179.970 177.584 0.032 0.000 1.239 67 A CA 1.267 53.333 52.037 0.049 0.000 0.606 67 A CB -1.384 17.625 19.000 0.015 0.000 0.903 67 A HN 0.358 nan 8.150 nan 0.000 0.455 68 A N -0.083 122.717 122.820 -0.032 0.000 1.892 68 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 68 A C 2.391 179.923 177.584 -0.088 0.000 1.188 68 A CA 2.336 54.278 52.037 -0.157 0.000 0.631 68 A CB -1.643 17.081 19.000 -0.461 0.000 0.822 68 A HN 1.300 nan 8.150 nan 0.000 0.447 69 C N -1.736 117.652 119.300 0.148 0.000 2.481 69 C HA 0.253 4.713 4.460 -0.000 0.000 0.275 69 C C 2.414 177.456 174.990 0.086 0.000 1.419 69 C CA 0.670 59.804 59.018 0.193 0.000 1.773 69 C CB -1.430 26.578 27.740 0.447 0.000 1.862 69 C HN 0.589 nan 8.230 nan 0.000 0.530 70 R N 0.884 121.458 120.500 0.123 0.000 2.307 70 R HA -0.018 4.322 4.340 -0.000 0.000 0.199 70 R C 2.339 178.695 176.300 0.093 0.000 1.000 70 R CA 0.550 56.716 56.100 0.109 0.000 1.023 70 R CB -0.405 29.961 30.300 0.109 0.000 0.908 70 R HN 0.743 nan 8.270 nan 0.000 0.473 71 Q N -0.644 119.208 119.800 0.087 0.000 2.432 71 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 71 Q C 0.099 176.272 176.000 0.289 0.000 0.945 71 Q CA 0.846 56.732 55.803 0.138 0.000 0.924 71 Q CB 0.333 29.135 28.738 0.107 0.000 1.016 71 Q HN 0.614 nan 8.270 nan 0.000 0.503 72 H N -1.767 117.323 119.070 0.033 0.000 2.472 72 H HA 0.227 4.783 4.556 -0.000 0.000 0.287 72 H C 0.772 176.094 175.328 -0.011 0.000 1.112 72 H CA -0.117 55.933 56.048 0.004 0.000 1.021 72 H CB 0.967 30.718 29.762 -0.019 0.000 1.635 72 H HN 0.476 nan 8.280 nan 0.000 0.559 73 G N 1.495 110.366 108.800 0.119 0.000 2.550 73 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.233 73 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.233 73 G C 0.402 175.337 174.900 0.058 0.000 1.170 73 G CA 0.489 45.629 45.100 0.068 0.000 0.693 73 G HN 0.312 nan 8.290 nan 0.000 0.512 74 L N 1.198 122.449 121.223 0.046 0.000 2.439 74 L HA 0.825 5.165 4.340 -0.000 0.000 0.261 74 L C 0.036 176.957 176.870 0.085 0.000 1.153 74 L CA -1.094 53.770 54.840 0.040 0.000 0.808 74 L CB 0.224 42.274 42.059 -0.015 0.000 1.126 74 L HN 0.595 nan 8.230 nan 0.000 0.460 75 N N -0.139 118.633 118.700 0.120 0.000 2.476 75 N HA 0.184 4.924 4.740 -0.000 0.000 0.276 75 N C 0.680 176.356 175.510 0.277 0.000 1.204 75 N CA -0.506 52.655 53.050 0.184 0.000 0.974 75 N CB 0.007 38.587 38.487 0.154 0.000 1.204 75 N HN 0.753 nan 8.380 nan 0.000 0.543 76 Y N 1.084 121.510 120.300 0.211 0.000 2.053 76 Y HA -0.286 4.264 4.550 0.000 0.000 0.277 76 Y C 1.917 177.927 175.900 0.184 0.000 1.159 76 Y CA 2.499 60.738 58.100 0.232 0.000 1.125 76 Y CB -0.753 37.794 38.460 0.144 0.000 0.969 76 Y HN 0.586 nan 8.280 nan 0.000 0.492 77 S N -0.096 115.682 115.700 0.131 0.000 2.460 77 S HA -0.394 4.076 4.470 -0.000 0.000 0.241 77 S C 2.056 176.644 174.600 -0.020 0.000 1.051 77 S CA 3.096 61.310 58.200 0.023 0.000 1.223 77 S CB -1.545 61.715 63.200 0.099 0.000 1.160 77 S HN 0.800 nan 8.310 nan 0.000 0.424 78 T N 0.739 115.338 114.554 0.075 0.000 2.635 78 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 78 T C 1.489 176.282 174.700 0.155 0.000 1.040 78 T CA 1.613 63.791 62.100 0.129 0.000 1.156 78 T CB -1.229 67.709 68.868 0.117 0.000 0.863 78 T HN 0.438 nan 8.240 nan 0.000 0.430 79 F N 1.942 121.849 119.950 -0.072 0.000 2.032 79 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 79 F C 2.239 177.934 175.800 -0.176 0.000 1.125 79 F CA 1.483 59.412 58.000 -0.117 0.000 1.202 79 F CB -0.180 38.760 39.000 -0.101 0.000 0.958 79 F HN 0.056 nan 8.300 nan 0.000 0.491 80 I N 0.723 121.115 120.570 -0.297 0.000 2.118 80 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 80 I C 2.380 178.416 176.117 -0.135 0.000 1.070 80 I CA 2.115 63.159 61.300 -0.426 0.000 1.327 80 I CB -2.082 35.557 38.000 -0.601 0.000 1.034 80 I HN 0.370 nan 8.210 nan 0.000 0.405 81 H N 1.149 120.136 119.070 -0.138 0.000 2.321 81 H HA -0.171 4.385 4.556 0.000 0.000 0.295 81 H C 2.220 177.529 175.328 -0.032 0.000 1.102 81 H CA 2.125 58.133 56.048 -0.067 0.000 1.266 81 H CB -0.803 28.935 29.762 -0.041 0.000 1.363 81 H HN 0.300 nan 8.280 nan 0.000 0.492 82 G N 0.280 108.988 108.800 -0.153 0.000 2.476 82 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 82 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 82 G C 1.547 176.372 174.900 -0.126 0.000 1.164 82 G CA 1.087 46.080 45.100 -0.179 0.000 0.768 82 G HN 0.389 nan 8.290 nan 0.000 0.560 83 L N 0.393 121.580 121.223 -0.060 0.000 2.141 83 L HA 0.128 4.468 4.340 -0.000 0.000 0.209 83 L C 2.556 179.372 176.870 -0.090 0.000 1.094 83 L CA 1.374 56.172 54.840 -0.071 0.000 0.763 83 L CB -0.719 41.269 42.059 -0.117 0.000 0.908 83 L HN 0.146 nan 8.230 nan 0.000 0.437 84 K N 0.204 120.545 120.400 -0.098 0.000 1.985 84 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 84 K C 2.191 178.745 176.600 -0.076 0.000 1.047 84 K CA 1.533 57.785 56.287 -0.059 0.000 0.932 84 K CB -0.140 32.367 32.500 0.012 0.000 0.716 84 K HN -0.106 nan 8.250 nan 0.000 0.439 85 K N 0.110 120.415 120.400 -0.159 0.000 2.026 85 K HA 0.036 4.356 4.320 -0.000 0.000 0.208 85 K C 1.809 178.349 176.600 -0.101 0.000 1.048 85 K CA 1.558 57.752 56.287 -0.155 0.000 0.929 85 K CB -0.718 31.605 32.500 -0.295 0.000 0.713 85 K HN 0.266 nan 8.250 nan 0.000 0.439 86 A N -0.345 122.413 122.820 -0.104 0.000 2.194 86 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 86 A C 1.523 179.076 177.584 -0.052 0.000 1.162 86 A CA 1.570 53.566 52.037 -0.068 0.000 0.674 86 A CB -1.066 17.899 19.000 -0.058 0.000 0.789 86 A HN 0.525 nan 8.150 nan 0.000 0.470 87 G N -0.608 108.161 108.800 -0.052 0.000 2.168 87 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 87 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 87 G C 0.343 175.221 174.900 -0.036 0.000 0.997 87 G CA 0.413 45.490 45.100 -0.038 0.000 0.708 87 G HN 1.470 nan 8.290 nan 0.000 0.520 88 I N -1.265 119.279 120.570 -0.044 0.000 2.234 88 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 88 I C 1.093 177.179 176.117 -0.050 0.000 1.131 88 I CA -0.328 60.947 61.300 -0.043 0.000 1.335 88 I CB 0.088 38.063 38.000 -0.042 0.000 1.511 88 I HN 0.294 nan 8.210 nan 0.000 0.588 89 E N 2.584 122.759 120.200 -0.042 0.000 2.322 89 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 89 E C 0.153 176.728 176.600 -0.043 0.000 1.198 89 E CA -0.154 56.221 56.400 -0.042 0.000 1.132 89 E CB -0.009 29.674 29.700 -0.028 0.000 1.213 89 E HN 0.623 nan 8.360 nan 0.000 0.450 90 V N 0.788 120.672 119.914 -0.049 0.000 3.541 90 V HA -0.147 3.973 4.120 -0.000 0.000 0.147 90 V C 1.542 177.597 176.094 -0.065 0.000 1.193 90 V CA 0.721 62.991 62.300 -0.050 0.000 1.426 90 V CB -0.291 31.506 31.823 -0.044 0.000 1.157 90 V HN 0.475 nan 8.190 nan 0.000 0.420 91 D N 0.376 120.735 120.400 -0.069 0.000 4.459 91 D HA -0.358 4.282 4.640 -0.000 0.000 0.291 91 D C 0.649 176.884 176.300 -0.108 0.000 0.894 91 D CA 2.468 56.419 54.000 -0.082 0.000 1.847 91 D CB -0.582 40.155 40.800 -0.105 0.000 1.062 91 D HN 0.679 nan 8.370 nan 0.000 0.481 92 R N -0.683 119.758 120.500 -0.098 0.000 2.555 92 R HA -0.164 4.176 4.340 -0.000 0.000 0.307 92 R C 1.010 177.198 176.300 -0.187 0.000 1.019 92 R CA 1.026 57.061 56.100 -0.109 0.000 0.859 92 R CB -1.393 28.834 30.300 -0.122 0.000 2.370 92 R HN 0.435 nan 8.270 nan 0.000 0.504 93 K N 1.370 121.715 120.400 -0.092 0.000 2.347 93 K HA -0.396 3.924 4.320 -0.000 0.000 0.209 93 K C 1.566 177.875 176.600 -0.485 0.000 1.020 93 K CA 2.411 58.661 56.287 -0.062 0.000 0.924 93 K CB -0.428 32.216 32.500 0.239 0.000 0.863 93 K HN 0.667 nan 8.250 nan 0.000 0.495 94 N N 0.335 118.395 118.700 -1.067 0.000 2.069 94 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 94 N C 1.263 176.238 175.510 -0.891 0.000 1.031 94 N CA 1.465 53.381 53.050 -1.890 0.000 0.852 94 N CB -0.120 37.463 38.487 -1.507 0.000 1.018 94 N HN 0.253 nan 8.380 nan 0.000 0.423 95 L N -0.338 120.590 121.223 -0.492 0.000 2.599 95 L HA 0.231 4.571 4.340 -0.000 0.000 0.230 95 L C 0.652 177.436 176.870 -0.143 0.000 1.141 95 L CA 0.171 54.851 54.840 -0.267 0.000 0.877 95 L CB -0.239 41.713 42.059 -0.178 0.000 1.009 95 L HN 0.189 nan 8.230 nan 0.000 0.447 96 A N 0.223 122.969 122.820 -0.124 0.000 3.019 96 A HA 0.020 4.340 4.320 -0.000 0.000 0.262 96 A C 1.041 178.657 177.584 0.053 0.000 1.509 96 A CA -0.102 51.981 52.037 0.076 0.000 1.159 96 A CB -0.592 18.497 19.000 0.149 0.000 1.042 96 A HN 0.419 nan 8.150 nan 0.000 0.641 97 D N -0.555 119.819 120.400 -0.044 0.000 2.360 97 D HA -0.052 4.588 4.640 -0.000 0.000 0.210 97 D C 1.345 177.620 176.300 -0.041 0.000 1.047 97 D CA -0.048 53.917 54.000 -0.058 0.000 0.854 97 D CB -0.300 40.444 40.800 -0.094 0.000 0.936 97 D HN 0.466 nan 8.370 nan 0.000 0.514 98 L N 0.830 122.070 121.223 0.029 0.000 2.137 98 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 98 L C 2.665 179.531 176.870 -0.008 0.000 1.085 98 L CA 1.359 56.248 54.840 0.080 0.000 0.760 98 L CB -0.525 41.666 42.059 0.220 0.000 0.893 98 L HN 0.084 nan 8.230 nan 0.000 0.434 99 A N -0.882 121.786 122.820 -0.253 0.000 2.084 99 A HA -0.115 4.205 4.320 -0.000 0.000 0.221 99 A C 2.186 179.549 177.584 -0.367 0.000 1.161 99 A CA 1.803 53.343 52.037 -0.828 0.000 0.653 99 A CB -0.357 17.912 19.000 -1.218 0.000 0.802 99 A HN 0.265 nan 8.150 nan 0.000 0.457 100 V N -1.152 118.652 119.914 -0.185 0.000 2.635 100 V HA 0.111 4.231 4.120 -0.000 0.000 0.233 100 V C 1.103 177.165 176.094 -0.053 0.000 1.097 100 V CA 0.374 62.614 62.300 -0.100 0.000 1.134 100 V CB -0.292 31.491 31.823 -0.066 0.000 0.841 100 V HN 0.407 nan 8.190 nan 0.000 0.496 101 R N 1.308 121.788 120.500 -0.034 0.000 2.308 101 R HA 0.250 4.590 4.340 -0.000 0.000 0.305 101 R C -0.169 176.134 176.300 0.004 0.000 1.053 101 R CA -0.017 56.075 56.100 -0.013 0.000 0.957 101 R CB 0.443 30.736 30.300 -0.011 0.000 1.022 101 R HN 0.415 nan 8.270 nan 0.000 0.461 102 E N 1.328 121.538 120.200 0.016 0.000 2.416 102 E HA -0.141 4.209 4.350 -0.000 0.000 0.249 102 E C -1.888 174.754 176.600 0.069 0.000 1.124 102 E CA 0.320 56.743 56.400 0.038 0.000 0.732 102 E CB -1.313 28.410 29.700 0.039 0.000 1.286 102 E HN 0.634 nan 8.360 nan 0.000 0.394 103 P HA -0.175 nan 4.420 nan 0.000 0.226 103 P C 1.184 178.581 177.300 0.162 0.000 1.146 103 P CA 1.142 64.302 63.100 0.100 0.000 0.773 103 P CB 0.357 32.080 31.700 0.038 0.000 0.772 104 Q N 0.120 119.986 119.800 0.110 0.000 2.030 104 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 104 Q C 2.349 178.418 176.000 0.115 0.000 0.986 104 Q CA 1.330 57.191 55.803 0.097 0.000 0.843 104 Q CB -1.758 27.016 28.738 0.060 0.000 0.904 104 Q HN 0.107 nan 8.270 nan 0.000 0.420 105 V N 0.470 120.452 119.914 0.113 0.000 2.215 105 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 105 V C 1.864 178.044 176.094 0.144 0.000 1.047 105 V CA 2.098 64.461 62.300 0.105 0.000 0.999 105 V CB -0.862 31.022 31.823 0.102 0.000 0.635 105 V HN 0.300 nan 8.190 nan 0.000 0.450 106 F N 1.102 121.079 119.950 0.045 0.000 2.063 106 F HA -0.393 4.134 4.527 -0.000 0.000 0.296 106 F C 2.337 178.168 175.800 0.051 0.000 1.093 106 F CA 2.349 60.383 58.000 0.056 0.000 1.229 106 F CB -0.790 38.232 39.000 0.037 0.000 0.971 106 F HN 0.117 nan 8.300 nan 0.000 0.491 107 A N -0.129 122.893 122.820 0.336 0.000 1.896 107 A HA -0.348 3.972 4.320 -0.000 0.000 0.220 107 A C 2.021 179.671 177.584 0.111 0.000 1.206 107 A CA 2.468 54.703 52.037 0.329 0.000 0.647 107 A CB -1.180 17.981 19.000 0.269 0.000 0.828 107 A HN 0.655 nan 8.150 nan 0.000 0.455 108 E N -0.353 119.878 120.200 0.051 0.000 2.208 108 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 108 E C 1.865 178.433 176.600 -0.054 0.000 0.988 108 E CA 0.803 57.201 56.400 -0.002 0.000 0.828 108 E CB -0.259 29.445 29.700 0.006 0.000 0.763 108 E HN 0.652 nan 8.360 nan 0.000 0.478 109 L N 0.568 121.732 121.223 -0.098 0.000 2.141 109 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 109 L C 2.286 179.039 176.870 -0.196 0.000 1.094 109 L CA 0.537 55.298 54.840 -0.133 0.000 0.763 109 L CB -0.257 41.694 42.059 -0.179 0.000 0.908 109 L HN 0.072 nan 8.230 nan 0.000 0.437 110 V N -0.597 119.114 119.914 -0.339 0.000 2.270 110 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 110 V C 2.496 178.460 176.094 -0.217 0.000 1.043 110 V CA 1.482 63.503 62.300 -0.464 0.000 1.014 110 V CB -0.518 31.107 31.823 -0.330 0.000 0.645 110 V HN 0.401 nan 8.190 nan 0.000 0.447 111 E N 0.340 120.474 120.200 -0.110 0.000 2.070 111 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 111 E C 2.332 178.891 176.600 -0.069 0.000 1.004 111 E CA 1.087 57.445 56.400 -0.070 0.000 0.805 111 E CB -0.556 29.118 29.700 -0.043 0.000 0.744 111 E HN 0.389 nan 8.360 nan 0.000 0.451 112 R N 0.524 120.986 120.500 -0.065 0.000 2.117 112 R HA -0.094 4.246 4.340 -0.000 0.000 0.243 112 R C 2.169 178.440 176.300 -0.049 0.000 1.143 112 R CA 1.295 57.365 56.100 -0.049 0.000 0.968 112 R CB -0.856 29.420 30.300 -0.041 0.000 0.863 112 R HN 0.250 nan 8.270 nan 0.000 0.444 113 A N 2.241 125.028 122.820 -0.055 0.000 1.841 113 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 113 A C 1.929 179.479 177.584 -0.056 0.000 1.195 113 A CA 1.687 53.706 52.037 -0.030 0.000 0.611 113 A CB -0.348 18.657 19.000 0.008 0.000 0.835 113 A HN 0.288 nan 8.150 nan 0.000 0.443 114 K N 0.312 120.670 120.400 -0.071 0.000 2.439 114 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 114 K C 1.772 178.345 176.600 -0.045 0.000 1.041 114 K CA 1.171 57.427 56.287 -0.051 0.000 0.970 114 K CB -0.615 31.855 32.500 -0.049 0.000 0.773 114 K HN 0.312 nan 8.250 nan 0.000 0.479 115 A N 2.246 125.036 122.820 -0.050 0.000 1.883 115 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 115 A C 2.289 179.847 177.584 -0.043 0.000 1.186 115 A CA 1.798 53.810 52.037 -0.042 0.000 0.624 115 A CB -0.699 18.276 19.000 -0.041 0.000 0.822 115 A HN 0.461 nan 8.150 nan 0.000 0.444 116 A N -0.832 121.954 122.820 -0.058 0.000 2.268 116 A HA 0.248 4.568 4.320 -0.000 0.000 0.221 116 A C 0.281 177.824 177.584 -0.068 0.000 1.287 116 A CA 0.117 52.112 52.037 -0.070 0.000 0.902 116 A CB -0.222 18.717 19.000 -0.103 0.000 0.877 116 A HN 0.451 nan 8.150 nan 0.000 0.487 117 Q N 0.303 120.077 119.800 -0.044 0.000 2.533 117 Q HA 0.374 4.714 4.340 -0.000 0.000 0.251 117 Q C 0.116 176.109 176.000 -0.012 0.000 0.966 117 Q CA -0.062 55.728 55.803 -0.021 0.000 0.714 117 Q CB 1.199 29.928 28.738 -0.014 0.000 1.284 117 Q HN 0.368 nan 8.270 nan 0.000 0.478 118 G N 0.000 108.796 108.800 -0.006 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 45.097 45.100 -0.005 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925