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 2xux_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 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 R N 2.040 122.540 120.500 -0.002 0.000 2.215 3 R HA 0.719 5.059 4.340 -0.000 0.000 0.336 3 R C -0.209 176.089 176.300 -0.002 0.000 0.996 3 R CA -0.265 55.834 56.100 -0.002 0.000 0.847 3 R CB 0.906 31.205 30.300 -0.001 0.000 1.127 3 R HN 0.437 nan 8.270 nan 0.000 0.465 4 A N 6.268 129.087 122.820 -0.003 0.000 3.126 4 A HA 0.165 4.485 4.320 -0.000 0.000 0.268 4 A C -0.095 177.487 177.584 -0.004 0.000 1.605 4 A CA -0.724 51.311 52.037 -0.004 0.000 1.305 4 A CB -0.448 18.549 19.000 -0.004 0.000 1.160 4 A HN 0.866 nan 8.150 nan 0.000 0.609 5 K N -0.267 120.131 120.400 -0.004 0.000 2.397 5 K HA 0.184 4.504 4.320 -0.000 0.000 0.265 5 K C 0.797 177.394 176.600 -0.005 0.000 0.982 5 K CA 0.233 56.518 56.287 -0.004 0.000 0.931 5 K CB 0.068 32.567 32.500 -0.002 0.000 0.943 5 K HN 0.095 nan 8.250 nan 0.000 0.501 6 T N 1.020 115.571 114.554 -0.005 0.000 2.665 6 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 6 T C 1.237 175.932 174.700 -0.009 0.000 1.035 6 T CA 1.965 64.059 62.100 -0.009 0.000 1.151 6 T CB -0.886 67.978 68.868 -0.007 0.000 0.862 6 T HN 0.972 nan 8.240 nan 0.000 0.438 7 G N -0.212 108.585 108.800 -0.005 0.000 2.543 7 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.286 7 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.286 7 G C 1.033 175.930 174.900 -0.004 0.000 1.153 7 G CA 0.621 45.718 45.100 -0.004 0.000 0.968 7 G HN 0.866 nan 8.290 nan 0.000 0.544 8 V N 0.709 120.619 119.914 -0.006 0.000 3.523 8 V HA 0.222 4.342 4.120 -0.000 0.000 0.255 8 V C 2.805 178.892 176.094 -0.010 0.000 1.226 8 V CA 1.943 64.240 62.300 -0.005 0.000 1.092 8 V CB 0.223 32.043 31.823 -0.004 0.000 0.817 8 V HN 1.124 nan 8.190 nan 0.000 0.458 9 V N 1.227 121.132 119.914 -0.015 0.000 2.252 9 V HA -0.398 3.722 4.120 -0.000 0.000 0.255 9 V C 2.612 178.685 176.094 -0.035 0.000 1.071 9 V CA 3.127 65.413 62.300 -0.023 0.000 1.050 9 V CB -1.206 30.602 31.823 -0.025 0.000 0.654 9 V HN 0.644 nan 8.190 nan 0.000 0.448 10 R N -0.087 120.390 120.500 -0.039 0.000 2.062 10 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 10 R C 2.634 178.909 176.300 -0.043 0.000 1.136 10 R CA 1.696 57.757 56.100 -0.065 0.000 0.948 10 R CB -0.360 29.903 30.300 -0.060 0.000 0.845 10 R HN 0.460 nan 8.270 nan 0.000 0.430 11 R N 0.610 121.111 120.500 0.000 0.000 2.154 11 R HA -0.183 4.157 4.340 -0.000 0.000 0.248 11 R C 2.058 178.379 176.300 0.036 0.000 1.155 11 R CA 1.648 57.769 56.100 0.034 0.000 0.979 11 R CB -0.065 30.250 30.300 0.026 0.000 0.869 11 R HN 0.290 nan 8.270 nan 0.000 0.452 12 R N 0.449 120.954 120.500 0.009 0.000 2.078 12 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 12 R C 2.280 178.585 176.300 0.009 0.000 1.149 12 R CA 1.278 57.382 56.100 0.006 0.000 0.916 12 R CB -0.473 29.823 30.300 -0.007 0.000 0.821 12 R HN 0.121 nan 8.270 nan 0.000 0.434 13 K N 0.584 120.968 120.400 -0.026 0.000 2.090 13 K HA -0.285 4.035 4.320 -0.000 0.000 0.218 13 K C 2.048 178.659 176.600 0.020 0.000 1.055 13 K CA 1.996 58.255 56.287 -0.047 0.000 0.941 13 K CB -0.755 31.666 32.500 -0.132 0.000 0.722 13 K HN 0.544 nan 8.250 nan 0.000 0.458 14 H N 0.604 119.664 119.070 -0.018 0.000 2.326 14 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 14 H C 2.317 177.632 175.328 -0.022 0.000 1.081 14 H CA 1.489 57.525 56.048 -0.020 0.000 1.334 14 H CB 0.161 29.914 29.762 -0.014 0.000 1.385 14 H HN 0.312 nan 8.280 nan 0.000 0.504 15 K N 1.046 121.514 120.400 0.113 0.000 2.365 15 K HA -0.066 4.254 4.320 -0.000 0.000 0.199 15 K C 1.606 178.222 176.600 0.026 0.000 1.045 15 K CA 1.022 57.336 56.287 0.044 0.000 0.962 15 K CB 0.065 32.578 32.500 0.022 0.000 0.759 15 K HN 0.181 nan 8.250 nan 0.000 0.469 16 K N 0.881 121.301 120.400 0.034 0.000 2.211 16 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 16 K C 1.933 178.536 176.600 0.005 0.000 1.050 16 K CA 1.130 57.423 56.287 0.010 0.000 0.945 16 K CB -0.091 32.411 32.500 0.004 0.000 0.732 16 K HN 0.213 nan 8.250 nan 0.000 0.451 17 I N 0.553 121.137 120.570 0.024 0.000 2.296 17 I HA -0.194 3.975 4.170 -0.000 0.000 0.242 17 I C 1.960 178.073 176.117 -0.006 0.000 1.087 17 I CA 0.702 62.007 61.300 0.008 0.000 1.393 17 I CB -0.236 37.786 38.000 0.036 0.000 1.093 17 I HN 0.023 nan 8.210 nan 0.000 0.421 18 L N 1.146 122.367 121.223 -0.003 0.000 2.270 18 L HA -0.277 4.063 4.340 -0.000 0.000 0.217 18 L C 2.574 179.420 176.870 -0.040 0.000 1.107 18 L CA 1.324 56.149 54.840 -0.024 0.000 0.772 18 L CB -0.623 41.417 42.059 -0.032 0.000 0.902 18 L HN 0.293 nan 8.230 nan 0.000 0.439 19 K N 0.393 120.770 120.400 -0.037 0.000 1.984 19 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 19 K C 1.874 178.425 176.600 -0.082 0.000 1.046 19 K CA 1.104 57.360 56.287 -0.052 0.000 0.934 19 K CB 0.045 32.524 32.500 -0.035 0.000 0.717 19 K HN 0.185 nan 8.250 nan 0.000 0.438 20 L N 0.734 121.918 121.223 -0.065 0.000 2.633 20 L HA -0.058 4.282 4.340 -0.000 0.000 0.235 20 L C 2.143 178.922 176.870 -0.152 0.000 1.163 20 L CA 1.147 55.939 54.840 -0.079 0.000 0.859 20 L CB -1.433 40.611 42.059 -0.025 0.000 0.973 20 L HN 0.250 nan 8.230 nan 0.000 0.451 21 A N -1.144 121.584 122.820 -0.153 0.000 2.081 21 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 21 A C 1.235 178.463 177.584 -0.592 0.000 1.158 21 A CA 0.016 51.896 52.037 -0.261 0.000 0.724 21 A CB -0.013 19.026 19.000 0.065 0.000 0.826 21 A HN 0.149 nan 8.150 nan 0.000 0.463 22 K N -0.216 119.976 120.400 -0.347 0.000 2.578 22 K HA 0.071 4.391 4.320 -0.000 0.000 0.279 22 K C 1.200 177.577 176.600 -0.373 0.000 0.983 22 K CA 1.170 57.293 56.287 -0.272 0.000 1.078 22 K CB -0.189 32.209 32.500 -0.171 0.000 0.852 22 K HN 0.878 nan 8.250 nan 0.000 0.490 23 G N 1.838 110.518 108.800 -0.200 0.000 2.179 23 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 23 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 23 G C -0.169 174.737 174.900 0.009 0.000 0.977 23 G CA 0.131 45.162 45.100 -0.114 0.000 0.641 23 G HN 0.459 nan 8.290 nan 0.000 0.533 24 Y N -0.350 119.978 120.300 0.047 0.000 2.314 24 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 24 Y C 1.005 176.984 175.900 0.131 0.000 1.266 24 Y CA -1.976 56.179 58.100 0.092 0.000 1.391 24 Y CB 0.298 38.797 38.460 0.066 0.000 1.306 24 Y HN 0.238 nan 8.280 nan 0.000 0.558 25 W N 2.436 123.857 121.300 0.202 0.000 2.251 25 W HA 0.403 5.063 4.660 -0.000 0.000 0.329 25 W C 0.593 177.152 176.519 0.068 0.000 1.234 25 W CA 0.489 57.891 57.345 0.095 0.000 1.228 25 W CB 0.761 30.257 29.460 0.061 0.000 1.135 25 W HN 0.819 nan 8.180 nan 0.000 0.576 26 G N 3.814 112.445 108.800 -0.282 0.000 2.586 26 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.308 26 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.308 26 G C 0.737 175.652 174.900 0.025 0.000 1.317 26 G CA 0.395 45.447 45.100 -0.080 0.000 0.922 26 G HN 0.743 nan 8.290 nan 0.000 0.551 27 L N 0.091 121.338 121.223 0.040 0.000 2.563 27 L HA -0.145 4.195 4.340 -0.000 0.000 0.230 27 L C 2.999 179.903 176.870 0.056 0.000 1.162 27 L CA 1.686 56.545 54.840 0.031 0.000 0.812 27 L CB -0.335 41.742 42.059 0.031 0.000 0.935 27 L HN 0.515 nan 8.230 nan 0.000 0.451 28 R N -0.857 119.707 120.500 0.106 0.000 2.235 28 R HA -0.087 4.253 4.340 -0.000 0.000 0.213 28 R C 2.305 178.708 176.300 0.172 0.000 1.059 28 R CA 1.298 57.469 56.100 0.119 0.000 0.997 28 R CB -0.089 30.290 30.300 0.133 0.000 0.884 28 R HN 0.498 nan 8.270 nan 0.000 0.462 29 S N -0.453 115.323 115.700 0.128 0.000 2.514 29 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 29 S C 0.977 175.584 174.600 0.012 0.000 1.046 29 S CA -0.173 58.077 58.200 0.083 0.000 0.914 29 S CB 0.523 63.751 63.200 0.047 0.000 0.807 29 S HN -0.029 nan 8.310 nan 0.000 0.497 30 K N 1.863 122.262 120.400 -0.003 0.000 2.832 30 K HA 0.445 4.765 4.320 -0.000 0.000 0.211 30 K C -0.532 176.045 176.600 -0.038 0.000 1.112 30 K CA 0.016 56.286 56.287 -0.030 0.000 1.108 30 K CB 0.501 32.980 32.500 -0.036 0.000 0.899 30 K HN 0.245 nan 8.250 nan 0.000 0.464 31 S N -0.555 115.120 115.700 -0.042 0.000 2.706 31 S HA 0.411 4.880 4.470 -0.000 0.000 0.270 31 S C 0.872 175.403 174.600 -0.115 0.000 1.163 31 S CA -0.608 57.549 58.200 -0.071 0.000 1.042 31 S CB -0.214 62.963 63.200 -0.037 0.000 1.079 31 S HN 0.279 nan 8.310 nan 0.000 0.474 32 F N 5.018 124.823 119.950 -0.242 0.000 2.271 32 F HA -0.110 4.417 4.527 -0.000 0.000 0.302 32 F C 1.911 177.576 175.800 -0.224 0.000 1.063 32 F CA 2.135 59.873 58.000 -0.437 0.000 1.362 32 F CB -1.090 37.137 39.000 -1.289 0.000 1.060 32 F HN 0.874 nan 8.300 nan 0.000 0.521 33 R N -1.353 119.081 120.500 -0.110 0.000 2.167 33 R HA 0.132 4.472 4.340 -0.000 0.000 0.195 33 R C 1.870 178.166 176.300 -0.006 0.000 1.027 33 R CA 0.271 56.364 56.100 -0.012 0.000 1.114 33 R CB -0.608 29.710 30.300 0.030 0.000 1.075 33 R HN 0.206 nan 8.270 nan 0.000 0.538 34 K N 1.237 121.632 120.400 -0.008 0.000 2.286 34 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 34 K C 1.855 178.458 176.600 0.004 0.000 1.045 34 K CA 1.473 57.765 56.287 0.009 0.000 0.935 34 K CB -0.048 32.461 32.500 0.015 0.000 0.737 34 K HN 0.374 nan 8.250 nan 0.000 0.460 35 A N 0.887 123.702 122.820 -0.007 0.000 1.850 35 A HA -0.099 4.221 4.320 -0.000 0.000 0.212 35 A C 2.195 179.748 177.584 -0.051 0.000 1.208 35 A CA 1.050 53.093 52.037 0.011 0.000 0.609 35 A CB -0.484 18.518 19.000 0.003 0.000 0.860 35 A HN 0.243 nan 8.150 nan 0.000 0.448 36 R N 0.103 120.540 120.500 -0.104 0.000 2.133 36 R HA -0.225 4.115 4.340 -0.000 0.000 0.247 36 R C 1.947 178.009 176.300 -0.396 0.000 1.151 36 R CA 2.042 57.978 56.100 -0.274 0.000 0.971 36 R CB -0.303 29.866 30.300 -0.217 0.000 0.866 36 R HN 0.722 nan 8.270 nan 0.000 0.447 37 E N -0.761 119.390 120.200 -0.080 0.000 2.007 37 E HA -0.156 4.193 4.350 -0.000 0.000 0.194 37 E C 1.951 178.570 176.600 0.032 0.000 0.999 37 E CA 2.084 58.554 56.400 0.117 0.000 0.811 37 E CB -0.164 29.600 29.700 0.106 0.000 0.762 37 E HN 0.398 nan 8.360 nan 0.000 0.450 38 T N 2.164 116.672 114.554 -0.075 0.000 2.685 38 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 38 T C 2.010 176.591 174.700 -0.199 0.000 1.034 38 T CA 1.221 63.202 62.100 -0.198 0.000 1.149 38 T CB -0.410 68.248 68.868 -0.350 0.000 0.860 38 T HN 0.076 nan 8.240 nan 0.000 0.449 39 L N -0.377 120.762 121.223 -0.141 0.000 1.971 39 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 39 L C 2.393 179.225 176.870 -0.065 0.000 1.072 39 L CA 1.497 56.272 54.840 -0.109 0.000 0.758 39 L CB -0.920 41.047 42.059 -0.153 0.000 0.889 39 L HN 0.119 nan 8.230 nan 0.000 0.433 40 F N 0.563 120.466 119.950 -0.079 0.000 2.050 40 F HA -0.393 4.134 4.527 -0.000 0.000 0.294 40 F C 2.664 178.373 175.800 -0.152 0.000 1.113 40 F CA 1.665 59.616 58.000 -0.082 0.000 1.225 40 F CB -1.339 37.623 39.000 -0.063 0.000 0.953 40 F HN 0.093 nan 8.300 nan 0.000 0.501 41 A N -0.536 122.275 122.820 -0.013 0.000 1.902 41 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 41 A C 2.419 179.635 177.584 -0.613 0.000 1.181 41 A CA 2.169 54.017 52.037 -0.315 0.000 0.623 41 A CB -1.386 17.393 19.000 -0.368 0.000 0.818 41 A HN 0.384 nan 8.150 nan 0.000 0.443 42 A N -0.460 122.092 122.820 -0.448 0.000 1.877 42 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 42 A C 2.454 179.933 177.584 -0.175 0.000 1.186 42 A CA 1.932 53.744 52.037 -0.375 0.000 0.620 42 A CB -1.509 17.384 19.000 -0.178 0.000 0.822 42 A HN 0.833 nan 8.150 nan 0.000 0.443 43 G N -0.441 108.313 108.800 -0.077 0.000 2.485 43 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 43 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 43 G C 1.439 176.369 174.900 0.051 0.000 1.115 43 G CA 1.097 46.203 45.100 0.010 0.000 0.751 43 G HN 0.619 nan 8.290 nan 0.000 0.567 44 N N -0.815 117.902 118.700 0.028 0.000 2.336 44 N HA -0.035 4.705 4.740 -0.000 0.000 0.177 44 N C 1.792 177.418 175.510 0.192 0.000 1.018 44 N CA 0.445 53.570 53.050 0.126 0.000 0.878 44 N CB -0.069 38.484 38.487 0.110 0.000 0.997 44 N HN 0.213 nan 8.380 nan 0.000 0.433 45 Y N 2.133 122.356 120.300 -0.128 0.000 2.207 45 Y HA -0.093 4.457 4.550 -0.000 0.000 0.287 45 Y C 2.527 178.178 175.900 -0.416 0.000 1.156 45 Y CA 0.287 58.139 58.100 -0.413 0.000 1.182 45 Y CB -1.146 36.972 38.460 -0.570 0.000 0.979 45 Y HN 0.004 nan 8.280 nan 0.000 0.521 46 A N 0.197 123.030 122.820 0.022 0.000 1.837 46 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 46 A C 2.121 179.830 177.584 0.208 0.000 1.210 46 A CA 1.919 54.019 52.037 0.106 0.000 0.632 46 A CB -1.763 17.303 19.000 0.110 0.000 0.843 46 A HN 0.424 nan 8.150 nan 0.000 0.448 47 Y N 0.716 121.052 120.300 0.061 0.000 2.062 47 Y HA -0.313 4.237 4.550 -0.000 0.000 0.273 47 Y C 2.775 178.730 175.900 0.092 0.000 1.206 47 Y CA 1.615 59.756 58.100 0.069 0.000 1.125 47 Y CB -1.098 37.397 38.460 0.057 0.000 0.951 47 Y HN 0.341 nan 8.280 nan 0.000 0.501 48 A N -1.176 121.674 122.820 0.050 0.000 1.969 48 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 48 A C 1.796 179.485 177.584 0.176 0.000 1.169 48 A CA 1.594 53.631 52.037 0.000 0.000 0.635 48 A CB -0.950 18.085 19.000 0.058 0.000 0.810 48 A HN 0.619 nan 8.150 nan 0.000 0.445 49 H N -0.281 118.811 119.070 0.037 0.000 2.546 49 H HA 0.077 4.633 4.556 -0.000 0.000 0.277 49 H C 2.132 177.495 175.328 0.059 0.000 1.004 49 H CA 0.874 56.946 56.048 0.040 0.000 1.231 49 H CB -0.058 29.747 29.762 0.071 0.000 1.382 49 H HN 0.498 nan 8.280 nan 0.000 0.580 50 R N 0.570 121.191 120.500 0.201 0.000 2.056 50 R HA -0.020 4.320 4.340 -0.000 0.000 0.220 50 R C 2.044 178.400 176.300 0.093 0.000 1.187 50 R CA 0.665 56.855 56.100 0.151 0.000 0.932 50 R CB -0.024 30.387 30.300 0.185 0.000 0.821 50 R HN 0.168 nan 8.270 nan 0.000 0.449 51 K N 1.165 121.609 120.400 0.072 0.000 2.259 51 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 51 K C 1.862 178.463 176.600 0.001 0.000 1.044 51 K CA 1.109 57.408 56.287 0.020 0.000 0.931 51 K CB -0.339 32.132 32.500 -0.048 0.000 0.726 51 K HN 0.153 nan 8.250 nan 0.000 0.467 52 R N 1.271 121.776 120.500 0.008 0.000 2.221 52 R HA -0.113 4.227 4.340 -0.000 0.000 0.215 52 R C 2.333 178.632 176.300 -0.001 0.000 1.092 52 R CA 1.450 57.535 56.100 -0.025 0.000 0.858 52 R CB -0.953 29.305 30.300 -0.069 0.000 0.791 52 R HN 0.286 nan 8.270 nan 0.000 0.442 53 R N 0.971 121.499 120.500 0.047 0.000 2.261 53 R HA -0.301 4.039 4.340 -0.000 0.000 0.252 53 R C 2.235 178.614 176.300 0.133 0.000 1.116 53 R CA 2.844 59.033 56.100 0.148 0.000 0.942 53 R CB -0.313 30.083 30.300 0.160 0.000 0.932 53 R HN 0.227 nan 8.270 nan 0.000 0.441 54 K N -0.491 119.931 120.400 0.037 0.000 2.097 54 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 54 K C 2.008 178.579 176.600 -0.047 0.000 1.052 54 K CA 2.542 58.822 56.287 -0.012 0.000 0.932 54 K CB -0.223 32.279 32.500 0.004 0.000 0.716 54 K HN 0.485 nan 8.250 nan 0.000 0.455 55 R N -0.255 120.221 120.500 -0.039 0.000 2.310 55 R HA 0.057 4.397 4.340 -0.000 0.000 0.202 55 R C 0.581 176.810 176.300 -0.118 0.000 0.933 55 R CA 0.731 56.786 56.100 -0.075 0.000 1.054 55 R CB 0.228 30.494 30.300 -0.056 0.000 0.985 55 R HN 0.093 nan 8.270 nan 0.000 0.489 56 D N 1.091 121.433 120.400 -0.098 0.000 2.149 56 D HA -0.029 4.611 4.640 -0.000 0.000 0.206 56 D C 1.371 177.450 176.300 -0.367 0.000 0.967 56 D CA 1.044 54.924 54.000 -0.199 0.000 0.848 56 D CB -0.160 40.531 40.800 -0.180 0.000 0.998 56 D HN 0.169 nan 8.370 nan 0.000 0.474 57 F N 1.219 120.865 119.950 -0.508 0.000 2.325 57 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 57 F C 2.292 177.381 175.800 -1.185 0.000 1.090 57 F CA 0.433 57.874 58.000 -0.931 0.000 1.392 57 F CB -0.279 38.019 39.000 -1.171 0.000 1.053 57 F HN -0.206 nan 8.300 nan 0.000 0.521 58 R N -0.046 120.100 120.500 -0.590 0.000 2.261 58 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 58 R C 2.151 178.360 176.300 -0.152 0.000 1.141 58 R CA 0.991 56.906 56.100 -0.309 0.000 1.001 58 R CB -0.205 30.028 30.300 -0.113 0.000 0.866 58 R HN 0.331 nan 8.270 nan 0.000 0.468 59 R N 0.149 120.514 120.500 -0.225 0.000 2.041 59 R HA 0.055 4.395 4.340 -0.000 0.000 0.221 59 R C 2.361 178.610 176.300 -0.085 0.000 1.196 59 R CA 0.445 56.461 56.100 -0.139 0.000 0.969 59 R CB -0.581 29.621 30.300 -0.164 0.000 0.858 59 R HN 0.126 nan 8.270 nan 0.000 0.444 60 L N 0.294 121.417 121.223 -0.166 0.000 2.011 60 L HA -0.302 4.038 4.340 -0.000 0.000 0.225 60 L C 2.483 179.454 176.870 0.168 0.000 1.084 60 L CA 1.750 56.559 54.840 -0.052 0.000 0.791 60 L CB -0.551 41.428 42.059 -0.133 0.000 0.898 60 L HN 0.373 nan 8.230 nan 0.000 0.440 61 W N -0.127 121.223 121.300 0.085 0.000 2.292 61 W HA -0.263 4.397 4.660 0.000 0.000 0.304 61 W C 2.405 179.014 176.519 0.151 0.000 1.228 61 W CA 1.072 58.490 57.345 0.121 0.000 1.241 61 W CB -1.160 28.383 29.460 0.137 0.000 1.142 61 W HN 0.251 nan 8.180 nan 0.000 0.520 62 I N -0.574 120.202 120.570 0.343 0.000 2.333 62 I HA -0.232 3.938 4.170 -0.000 0.000 0.246 62 I C 2.191 178.437 176.117 0.215 0.000 1.106 62 I CA 1.006 62.485 61.300 0.298 0.000 1.411 62 I CB -0.832 37.219 38.000 0.084 0.000 1.082 62 I HN -0.281 nan 8.210 nan 0.000 0.420 63 V N 0.804 120.782 119.914 0.107 0.000 2.332 63 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 63 V C 2.486 178.654 176.094 0.124 0.000 1.055 63 V CA 1.779 64.125 62.300 0.076 0.000 1.038 63 V CB -1.078 30.759 31.823 0.024 0.000 0.651 63 V HN 0.364 nan 8.190 nan 0.000 0.450 64 R N 0.072 120.655 120.500 0.139 0.000 2.070 64 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 64 R C 2.386 178.787 176.300 0.170 0.000 1.138 64 R CA 1.987 58.156 56.100 0.114 0.000 0.936 64 R CB -0.590 29.770 30.300 0.101 0.000 0.839 64 R HN 0.405 nan 8.270 nan 0.000 0.429 65 I N 1.253 121.997 120.570 0.291 0.000 2.143 65 I HA -0.414 3.756 4.170 -0.000 0.000 0.245 65 I C 2.453 178.877 176.117 0.512 0.000 1.068 65 I CA 1.567 63.154 61.300 0.479 0.000 1.326 65 I CB -0.638 37.643 38.000 0.468 0.000 1.028 65 I HN 0.389 nan 8.210 nan 0.000 0.412 66 N N 0.897 119.885 118.700 0.479 0.000 2.006 66 N HA -0.239 4.500 4.740 -0.000 0.000 0.196 66 N C 2.027 177.673 175.510 0.228 0.000 1.070 66 N CA 1.624 54.918 53.050 0.407 0.000 0.859 66 N CB -0.136 38.537 38.487 0.310 0.000 1.060 66 N HN 0.306 nan 8.380 nan 0.000 0.424 67 A N 0.631 123.536 122.820 0.141 0.000 2.038 67 A HA -0.255 4.065 4.320 -0.000 0.000 0.224 67 A C 2.229 179.829 177.584 0.027 0.000 1.190 67 A CA 2.454 54.530 52.037 0.066 0.000 0.668 67 A CB -1.045 17.977 19.000 0.038 0.000 0.820 67 A HN 0.629 nan 8.150 nan 0.000 0.474 68 A N -0.788 122.047 122.820 0.026 0.000 1.843 68 A HA -0.083 4.237 4.320 -0.000 0.000 0.213 68 A C 2.441 180.001 177.584 -0.040 0.000 1.202 68 A CA 1.623 53.606 52.037 -0.089 0.000 0.607 68 A CB -1.368 17.459 19.000 -0.287 0.000 0.847 68 A HN 1.331 nan 8.150 nan 0.000 0.445 69 C N -0.960 118.414 119.300 0.122 0.000 2.481 69 C HA 0.244 4.704 4.460 -0.000 0.000 0.275 69 C C 2.458 177.438 174.990 -0.015 0.000 1.419 69 C CA 0.746 59.756 59.018 -0.014 0.000 1.773 69 C CB -1.472 26.115 27.740 -0.256 0.000 1.862 69 C HN 0.587 nan 8.230 nan 0.000 0.530 70 R N 0.907 121.432 120.500 0.042 0.000 2.235 70 R HA -0.071 4.269 4.340 -0.000 0.000 0.213 70 R C 2.460 178.781 176.300 0.035 0.000 1.059 70 R CA 0.968 57.099 56.100 0.051 0.000 0.997 70 R CB -0.470 29.874 30.300 0.073 0.000 0.884 70 R HN 0.773 nan 8.270 nan 0.000 0.462 71 Q N -0.486 119.314 119.800 0.000 0.000 2.297 71 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 71 Q C 0.231 176.303 176.000 0.119 0.000 0.962 71 Q CA 1.252 57.061 55.803 0.010 0.000 0.879 71 Q CB 0.179 28.875 28.738 -0.071 0.000 0.947 71 Q HN 0.628 nan 8.270 nan 0.000 0.462 72 H N -1.837 117.234 119.070 0.001 0.000 2.487 72 H HA 0.232 4.788 4.556 -0.000 0.000 0.290 72 H C 0.732 176.042 175.328 -0.031 0.000 1.081 72 H CA -0.163 55.875 56.048 -0.017 0.000 1.116 72 H CB 0.960 30.703 29.762 -0.031 0.000 1.560 72 H HN 0.501 nan 8.280 nan 0.000 0.548 73 G N 1.118 109.975 108.800 0.094 0.000 3.079 73 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.214 73 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.214 73 G C 0.226 175.146 174.900 0.033 0.000 1.335 73 G CA 0.170 45.298 45.100 0.047 0.000 0.822 73 G HN 0.205 nan 8.290 nan 0.000 0.545 74 L N 1.866 123.098 121.223 0.015 0.000 2.469 74 L HA 0.781 5.121 4.340 -0.000 0.000 0.253 74 L C 0.220 177.113 176.870 0.037 0.000 1.143 74 L CA -1.251 53.598 54.840 0.016 0.000 0.804 74 L CB -0.283 41.770 42.059 -0.010 0.000 1.214 74 L HN 0.681 nan 8.230 nan 0.000 0.476 75 N N -0.998 117.754 118.700 0.086 0.000 2.459 75 N HA 0.102 4.842 4.740 -0.000 0.000 0.288 75 N C 0.686 176.365 175.510 0.282 0.000 1.186 75 N CA -0.597 52.548 53.050 0.158 0.000 0.917 75 N CB 0.707 39.280 38.487 0.143 0.000 1.219 75 N HN 0.744 nan 8.380 nan 0.000 0.525 76 Y N 1.707 122.132 120.300 0.209 0.000 2.053 76 Y HA -0.324 4.226 4.550 0.000 0.000 0.277 76 Y C 2.718 178.750 175.900 0.220 0.000 1.159 76 Y CA 3.101 61.367 58.100 0.278 0.000 1.125 76 Y CB -0.777 37.797 38.460 0.190 0.000 0.969 76 Y HN 0.734 nan 8.280 nan 0.000 0.492 77 S N -1.290 114.731 115.700 0.535 0.000 2.359 77 S HA -0.260 4.210 4.470 -0.000 0.000 0.223 77 S C 2.006 176.757 174.600 0.252 0.000 1.039 77 S CA 2.141 60.574 58.200 0.388 0.000 1.042 77 S CB -1.421 61.910 63.200 0.219 0.000 0.915 77 S HN 0.571 nan 8.310 nan 0.000 0.439 78 T N 2.473 117.159 114.554 0.220 0.000 2.652 78 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 78 T C 1.371 176.220 174.700 0.249 0.000 1.039 78 T CA 1.422 63.642 62.100 0.200 0.000 1.153 78 T CB -0.825 68.137 68.868 0.157 0.000 0.863 78 T HN 0.378 nan 8.240 nan 0.000 0.428 79 F N 2.533 122.493 119.950 0.017 0.000 2.048 79 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 79 F C 2.043 177.777 175.800 -0.109 0.000 1.109 79 F CA 1.005 58.964 58.000 -0.068 0.000 1.214 79 F CB -0.962 37.959 39.000 -0.131 0.000 0.963 79 F HN 0.073 nan 8.300 nan 0.000 0.491 80 I N 0.038 120.528 120.570 -0.132 0.000 2.423 80 I HA -0.287 3.883 4.170 -0.000 0.000 0.254 80 I C 2.404 178.523 176.117 0.004 0.000 1.151 80 I CA 1.714 62.890 61.300 -0.208 0.000 1.421 80 I CB -1.800 36.079 38.000 -0.202 0.000 1.079 80 I HN 0.300 nan 8.210 nan 0.000 0.431 81 H N 1.023 120.096 119.070 0.006 0.000 2.423 81 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 81 H C 2.145 177.480 175.328 0.011 0.000 1.075 81 H CA 1.506 57.563 56.048 0.016 0.000 1.342 81 H CB -0.277 29.507 29.762 0.036 0.000 1.395 81 H HN 0.245 nan 8.280 nan 0.000 0.530 82 G N 0.496 109.268 108.800 -0.047 0.000 2.637 82 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 82 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 82 G C 1.412 176.244 174.900 -0.114 0.000 1.289 82 G CA 0.873 45.919 45.100 -0.090 0.000 0.816 82 G HN 0.350 nan 8.290 nan 0.000 0.580 83 L N 0.808 121.982 121.223 -0.082 0.000 2.211 83 L HA -0.115 4.225 4.340 -0.000 0.000 0.216 83 L C 2.539 179.337 176.870 -0.120 0.000 1.092 83 L CA 1.816 56.585 54.840 -0.119 0.000 0.767 83 L CB -0.677 41.249 42.059 -0.222 0.000 0.894 83 L HN 0.191 nan 8.230 nan 0.000 0.437 84 K N 0.457 120.783 120.400 -0.123 0.000 1.991 84 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 84 K C 1.726 178.253 176.600 -0.122 0.000 1.038 84 K CA 1.296 57.525 56.287 -0.097 0.000 0.943 84 K CB -0.270 32.201 32.500 -0.048 0.000 0.736 84 K HN 0.030 nan 8.250 nan 0.000 0.440 85 K N -0.066 120.199 120.400 -0.225 0.000 2.743 85 K HA 0.076 4.396 4.320 -0.000 0.000 0.219 85 K C 0.384 176.893 176.600 -0.152 0.000 1.003 85 K CA 0.400 56.557 56.287 -0.216 0.000 1.156 85 K CB -0.048 32.222 32.500 -0.383 0.000 0.932 85 K HN 0.283 nan 8.250 nan 0.000 0.490 86 A N -0.774 121.976 122.820 -0.117 0.000 2.070 86 A HA 0.296 4.616 4.320 -0.000 0.000 0.202 86 A C 1.339 178.886 177.584 -0.062 0.000 1.277 86 A CA 0.682 52.669 52.037 -0.082 0.000 0.872 86 A CB 0.289 19.244 19.000 -0.075 0.000 0.933 86 A HN 0.430 nan 8.150 nan 0.000 0.475 87 G N -0.016 108.748 108.800 -0.061 0.000 2.179 87 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 87 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 87 G C 0.376 175.248 174.900 -0.046 0.000 0.990 87 G CA 0.127 45.199 45.100 -0.046 0.000 0.646 87 G HN 1.281 nan 8.290 nan 0.000 0.517 88 I N -1.264 119.272 120.570 -0.056 0.000 2.541 88 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 88 I C 0.302 176.378 176.117 -0.069 0.000 1.137 88 I CA -0.615 60.650 61.300 -0.058 0.000 1.256 88 I CB 0.584 38.547 38.000 -0.061 0.000 1.648 88 I HN 0.094 nan 8.210 nan 0.000 0.570 89 E N 2.593 122.758 120.200 -0.059 0.000 1.842 89 E HA 0.215 4.565 4.350 -0.000 0.000 0.278 89 E C -0.108 176.459 176.600 -0.055 0.000 1.171 89 E CA -0.192 56.172 56.400 -0.060 0.000 1.127 89 E CB 0.486 30.162 29.700 -0.041 0.000 1.100 89 E HN 0.672 nan 8.360 nan 0.000 0.456 90 V N 2.257 122.129 119.914 -0.069 0.000 4.822 90 V HA -0.042 4.078 4.120 -0.000 0.000 0.163 90 V C 1.436 177.485 176.094 -0.076 0.000 0.972 90 V CA 0.181 62.443 62.300 -0.063 0.000 1.430 90 V CB -0.441 31.346 31.823 -0.060 0.000 2.168 90 V HN 0.606 nan 8.190 nan 0.000 0.434 91 D N 1.112 121.459 120.400 -0.088 0.000 2.608 91 D HA -0.341 4.299 4.640 -0.000 0.000 0.573 91 D C 1.088 177.326 176.300 -0.104 0.000 0.844 91 D CA 2.706 56.645 54.000 -0.101 0.000 1.621 91 D CB -0.295 40.419 40.800 -0.143 0.000 0.264 91 D HN 0.656 nan 8.370 nan 0.000 0.455 92 R N 0.158 120.604 120.500 -0.090 0.000 2.496 92 R HA -0.241 4.099 4.340 -0.000 0.000 0.326 92 R C 0.789 177.031 176.300 -0.097 0.000 1.032 92 R CA 1.508 57.572 56.100 -0.061 0.000 0.827 92 R CB -1.273 28.989 30.300 -0.063 0.000 2.368 92 R HN 0.479 nan 8.270 nan 0.000 0.490 93 K N 2.112 122.518 120.400 0.011 0.000 2.804 93 K HA -0.401 3.919 4.320 -0.000 0.000 0.201 93 K C 1.499 177.947 176.600 -0.253 0.000 0.908 93 K CA 2.872 59.219 56.287 0.101 0.000 0.855 93 K CB -0.734 32.035 32.500 0.448 0.000 1.395 93 K HN 0.752 nan 8.250 nan 0.000 0.537 94 N N 0.336 118.487 118.700 -0.915 0.000 2.011 94 N HA -0.162 4.578 4.740 -0.000 0.000 0.199 94 N C 1.124 176.136 175.510 -0.829 0.000 1.047 94 N CA 1.935 53.880 53.050 -1.843 0.000 0.863 94 N CB -0.211 37.370 38.487 -1.511 0.000 1.056 94 N HN 0.257 nan 8.380 nan 0.000 0.427 95 L N -0.147 120.796 121.223 -0.467 0.000 2.675 95 L HA 0.167 4.507 4.340 -0.000 0.000 0.239 95 L C 1.125 177.923 176.870 -0.120 0.000 1.151 95 L CA 0.073 54.768 54.840 -0.241 0.000 0.905 95 L CB -0.315 41.643 42.059 -0.169 0.000 1.057 95 L HN 0.259 nan 8.230 nan 0.000 0.435 96 A N -0.284 122.471 122.820 -0.108 0.000 2.370 96 A HA -0.032 4.288 4.320 -0.000 0.000 0.238 96 A C 1.519 179.190 177.584 0.145 0.000 1.289 96 A CA 0.174 52.260 52.037 0.082 0.000 0.885 96 A CB -0.342 18.722 19.000 0.107 0.000 0.961 96 A HN 0.473 nan 8.150 nan 0.000 0.499 97 D N 0.012 120.419 120.400 0.012 0.000 2.352 97 D HA -0.071 4.569 4.640 -0.000 0.000 0.232 97 D C 0.979 177.294 176.300 0.024 0.000 1.055 97 D CA 0.078 54.080 54.000 0.003 0.000 0.891 97 D CB -0.409 40.368 40.800 -0.039 0.000 0.897 97 D HN 0.488 nan 8.370 nan 0.000 0.529 98 L N -0.082 121.218 121.223 0.130 0.000 2.749 98 L HA 0.060 4.400 4.340 -0.000 0.000 0.245 98 L C 2.158 179.094 176.870 0.110 0.000 1.156 98 L CA 0.436 55.392 54.840 0.192 0.000 0.890 98 L CB -0.317 41.929 42.059 0.312 0.000 1.036 98 L HN 0.112 nan 8.230 nan 0.000 0.441 99 A N -0.709 121.961 122.820 -0.250 0.000 1.956 99 A HA 0.047 4.367 4.320 -0.000 0.000 0.212 99 A C 2.090 179.425 177.584 -0.416 0.000 1.188 99 A CA 0.500 51.980 52.037 -0.928 0.000 0.675 99 A CB 0.027 18.370 19.000 -1.096 0.000 0.845 99 A HN 0.172 nan 8.150 nan 0.000 0.455 100 V N 0.140 119.928 119.914 -0.209 0.000 2.825 100 V HA 0.104 4.223 4.120 -0.000 0.000 0.246 100 V C 0.740 176.794 176.094 -0.068 0.000 1.068 100 V CA 0.645 62.873 62.300 -0.119 0.000 1.088 100 V CB -0.374 31.411 31.823 -0.064 0.000 0.733 100 V HN 0.348 nan 8.190 nan 0.000 0.468 101 R N 1.479 121.952 120.500 -0.045 0.000 2.360 101 R HA 0.403 4.743 4.340 -0.000 0.000 0.318 101 R C -0.698 175.612 176.300 0.016 0.000 0.950 101 R CA -0.326 55.769 56.100 -0.009 0.000 0.837 101 R CB 1.307 31.607 30.300 0.000 0.000 1.165 101 R HN 0.257 nan 8.270 nan 0.000 0.458 102 E N 1.488 121.702 120.200 0.022 0.000 2.267 102 E HA -0.117 4.233 4.350 -0.000 0.000 0.229 102 E C -1.865 174.785 176.600 0.082 0.000 1.193 102 E CA 0.156 56.585 56.400 0.048 0.000 0.695 102 E CB -1.340 28.395 29.700 0.058 0.000 1.219 102 E HN 0.522 nan 8.360 nan 0.000 0.391 103 P HA -0.308 nan 4.420 nan 0.000 0.217 103 P C 1.419 178.823 177.300 0.174 0.000 1.158 103 P CA 1.907 65.061 63.100 0.089 0.000 0.887 103 P CB 0.072 31.799 31.700 0.045 0.000 0.792 104 Q N -0.432 119.439 119.800 0.119 0.000 2.152 104 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 104 Q C 2.327 178.396 176.000 0.114 0.000 0.985 104 Q CA 1.528 57.394 55.803 0.105 0.000 0.863 104 Q CB -1.032 27.746 28.738 0.066 0.000 0.904 104 Q HN 0.189 nan 8.270 nan 0.000 0.422 105 V N 0.242 120.229 119.914 0.122 0.000 2.323 105 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 105 V C 1.884 178.065 176.094 0.144 0.000 1.041 105 V CA 1.445 63.810 62.300 0.109 0.000 1.025 105 V CB -0.670 31.216 31.823 0.104 0.000 0.656 105 V HN 0.221 nan 8.190 nan 0.000 0.451 106 F N 1.697 121.672 119.950 0.043 0.000 2.000 106 F HA -0.276 4.251 4.527 -0.000 0.000 0.296 106 F C 2.463 178.303 175.800 0.067 0.000 1.159 106 F CA 2.033 60.067 58.000 0.057 0.000 1.183 106 F CB -0.893 38.126 39.000 0.031 0.000 0.959 106 F HN 0.076 nan 8.300 nan 0.000 0.490 107 A N -0.335 122.664 122.820 0.298 0.000 1.958 107 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 107 A C 2.200 179.830 177.584 0.077 0.000 1.178 107 A CA 2.001 54.183 52.037 0.241 0.000 0.642 107 A CB -0.982 18.231 19.000 0.356 0.000 0.816 107 A HN 0.526 nan 8.150 nan 0.000 0.453 108 E N -0.062 120.173 120.200 0.058 0.000 2.097 108 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 108 E C 1.949 178.542 176.600 -0.013 0.000 1.000 108 E CA 1.411 57.822 56.400 0.019 0.000 0.804 108 E CB -0.318 29.397 29.700 0.025 0.000 0.740 108 E HN 0.695 nan 8.360 nan 0.000 0.454 109 L N -0.506 120.692 121.223 -0.042 0.000 2.044 109 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 109 L C 2.582 179.416 176.870 -0.060 0.000 1.075 109 L CA 0.664 55.470 54.840 -0.057 0.000 0.747 109 L CB -0.705 41.296 42.059 -0.097 0.000 0.903 109 L HN -0.059 nan 8.230 nan 0.000 0.435 110 V N 0.161 119.994 119.914 -0.134 0.000 2.232 110 V HA -0.391 3.729 4.120 -0.000 0.000 0.254 110 V C 2.557 178.598 176.094 -0.089 0.000 1.058 110 V CA 2.284 64.476 62.300 -0.180 0.000 1.048 110 V CB -0.753 31.012 31.823 -0.096 0.000 0.668 110 V HN 0.510 nan 8.190 nan 0.000 0.462 111 E N -0.418 119.748 120.200 -0.057 0.000 2.219 111 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 111 E C 2.258 178.839 176.600 -0.031 0.000 0.998 111 E CA 0.835 57.209 56.400 -0.043 0.000 0.818 111 E CB -0.457 29.220 29.700 -0.039 0.000 0.741 111 E HN 0.426 nan 8.360 nan 0.000 0.477 112 R N 0.365 120.849 120.500 -0.027 0.000 2.090 112 R HA 0.061 4.401 4.340 -0.000 0.000 0.228 112 R C 2.046 178.337 176.300 -0.014 0.000 1.110 112 R CA 1.142 57.231 56.100 -0.020 0.000 0.973 112 R CB -0.633 29.655 30.300 -0.019 0.000 0.869 112 R HN 0.217 nan 8.270 nan 0.000 0.440 113 A N 2.026 124.847 122.820 0.002 0.000 1.835 113 A HA -0.115 4.205 4.320 -0.000 0.000 0.213 113 A C 1.608 179.198 177.584 0.010 0.000 1.210 113 A CA 1.260 53.313 52.037 0.028 0.000 0.605 113 A CB -0.436 18.644 19.000 0.132 0.000 0.860 113 A HN 0.335 nan 8.150 nan 0.000 0.447 114 K N 0.319 120.718 120.400 -0.002 0.000 2.675 114 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 114 K C 1.187 177.784 176.600 -0.006 0.000 1.029 114 K CA 0.924 57.209 56.287 -0.003 0.000 0.980 114 K CB -0.331 32.155 32.500 -0.023 0.000 0.803 114 K HN 0.337 nan 8.250 nan 0.000 0.493 115 A N 1.320 124.134 122.820 -0.010 0.000 1.969 115 A HA 0.332 4.652 4.320 -0.000 0.000 0.205 115 A C 2.315 179.891 177.584 -0.013 0.000 1.364 115 A CA 0.479 52.508 52.037 -0.012 0.000 0.756 115 A CB -0.373 18.617 19.000 -0.017 0.000 0.988 115 A HN 0.348 nan 8.150 nan 0.000 0.490 116 A N -1.165 121.642 122.820 -0.022 0.000 2.186 116 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 116 A C 1.488 179.053 177.584 -0.032 0.000 1.159 116 A CA 1.560 53.574 52.037 -0.039 0.000 0.680 116 A CB -0.147 18.812 19.000 -0.068 0.000 0.787 116 A HN 0.366 nan 8.150 nan 0.000 0.467 117 Q N -0.859 118.939 119.800 -0.003 0.000 2.112 117 Q HA 0.237 4.577 4.340 -0.000 0.000 0.222 117 Q C 0.683 176.702 176.000 0.031 0.000 0.798 117 Q CA 0.330 56.154 55.803 0.035 0.000 1.060 117 Q CB -0.065 28.716 28.738 0.072 0.000 1.184 117 Q HN 0.463 nan 8.270 nan 0.000 0.475 118 G N 0.000 108.808 108.800 0.014 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 45.105 45.100 0.009 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925