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 2wrl_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 -0.001 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 -0.001 0.000 0.726 3 R N 2.061 122.560 120.500 -0.001 0.000 2.239 3 R HA 0.711 5.051 4.340 -0.000 0.000 0.332 3 R C -0.163 176.136 176.300 -0.002 0.000 0.988 3 R CA -0.292 55.807 56.100 -0.001 0.000 0.859 3 R CB 0.880 31.180 30.300 -0.001 0.000 1.148 3 R HN 0.449 nan 8.270 nan 0.000 0.482 4 A N 6.337 129.156 122.820 -0.002 0.000 3.037 4 A HA 0.136 4.456 4.320 -0.000 0.000 0.272 4 A C 0.007 177.589 177.584 -0.004 0.000 1.723 4 A CA -0.614 51.421 52.037 -0.003 0.000 1.413 4 A CB -0.509 18.488 19.000 -0.004 0.000 1.112 4 A HN 0.861 nan 8.150 nan 0.000 0.606 5 K N -0.107 120.292 120.400 -0.003 0.000 2.455 5 K HA 0.104 4.424 4.320 -0.000 0.000 0.269 5 K C 0.784 177.381 176.600 -0.005 0.000 0.972 5 K CA 0.362 56.647 56.287 -0.003 0.000 0.938 5 K CB -0.014 32.485 32.500 -0.002 0.000 0.931 5 K HN 0.139 nan 8.250 nan 0.000 0.507 6 T N 1.122 115.673 114.554 -0.005 0.000 2.685 6 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 6 T C 1.279 175.974 174.700 -0.008 0.000 1.034 6 T CA 1.864 63.959 62.100 -0.008 0.000 1.149 6 T CB -0.867 67.997 68.868 -0.007 0.000 0.860 6 T HN 0.959 nan 8.240 nan 0.000 0.449 7 G N -0.025 108.772 108.800 -0.005 0.000 2.596 7 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.304 7 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.304 7 G C 1.069 175.967 174.900 -0.004 0.000 1.189 7 G CA 0.634 45.731 45.100 -0.004 0.000 0.986 7 G HN 0.800 nan 8.290 nan 0.000 0.548 8 V N 0.624 120.534 119.914 -0.006 0.000 3.431 8 V HA 0.185 4.305 4.120 -0.000 0.000 0.253 8 V C 2.855 178.942 176.094 -0.012 0.000 1.184 8 V CA 1.983 64.280 62.300 -0.005 0.000 1.104 8 V CB 0.148 31.968 31.823 -0.004 0.000 0.799 8 V HN 1.071 nan 8.190 nan 0.000 0.462 9 V N 1.102 121.006 119.914 -0.016 0.000 2.280 9 V HA -0.410 3.710 4.120 -0.000 0.000 0.258 9 V C 2.584 178.654 176.094 -0.041 0.000 1.081 9 V CA 3.100 65.385 62.300 -0.026 0.000 1.070 9 V CB -1.106 30.701 31.823 -0.027 0.000 0.666 9 V HN 0.627 nan 8.190 nan 0.000 0.450 10 R N -0.152 120.322 120.500 -0.043 0.000 2.060 10 R HA -0.111 4.229 4.340 -0.000 0.000 0.225 10 R C 2.614 178.883 176.300 -0.052 0.000 1.155 10 R CA 1.525 57.580 56.100 -0.076 0.000 0.930 10 R CB -0.404 29.858 30.300 -0.062 0.000 0.829 10 R HN 0.399 nan 8.270 nan 0.000 0.433 11 R N 0.557 121.060 120.500 0.004 0.000 2.244 11 R HA -0.211 4.129 4.340 -0.000 0.000 0.252 11 R C 1.906 178.230 176.300 0.040 0.000 1.177 11 R CA 1.621 57.748 56.100 0.045 0.000 1.004 11 R CB -0.046 30.274 30.300 0.034 0.000 0.873 11 R HN 0.285 nan 8.270 nan 0.000 0.469 12 R N 0.122 120.625 120.500 0.005 0.000 2.052 12 R HA -0.002 4.338 4.340 -0.000 0.000 0.224 12 R C 2.182 178.484 176.300 0.003 0.000 1.165 12 R CA 0.986 57.088 56.100 0.003 0.000 0.939 12 R CB -0.357 29.937 30.300 -0.010 0.000 0.834 12 R HN 0.107 nan 8.270 nan 0.000 0.435 13 K N 0.606 120.984 120.400 -0.037 0.000 2.148 13 K HA -0.284 4.036 4.320 -0.000 0.000 0.213 13 K C 1.974 178.573 176.600 -0.001 0.000 1.050 13 K CA 1.937 58.189 56.287 -0.057 0.000 0.932 13 K CB -0.660 31.757 32.500 -0.138 0.000 0.717 13 K HN 0.535 nan 8.250 nan 0.000 0.462 14 H N 0.677 119.736 119.070 -0.018 0.000 2.326 14 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 14 H C 2.323 177.637 175.328 -0.023 0.000 1.081 14 H CA 1.512 57.548 56.048 -0.020 0.000 1.334 14 H CB 0.157 29.910 29.762 -0.014 0.000 1.385 14 H HN 0.310 nan 8.280 nan 0.000 0.504 15 K N 1.069 121.535 120.400 0.109 0.000 2.365 15 K HA -0.058 4.262 4.320 -0.000 0.000 0.199 15 K C 1.567 178.180 176.600 0.021 0.000 1.045 15 K CA 1.030 57.342 56.287 0.041 0.000 0.962 15 K CB 0.062 32.575 32.500 0.023 0.000 0.759 15 K HN 0.180 nan 8.250 nan 0.000 0.469 16 K N 0.807 121.222 120.400 0.026 0.000 2.283 16 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 16 K C 1.855 178.454 176.600 -0.002 0.000 1.048 16 K CA 1.074 57.364 56.287 0.004 0.000 0.948 16 K CB -0.085 32.414 32.500 -0.002 0.000 0.742 16 K HN 0.238 nan 8.250 nan 0.000 0.458 17 I N 0.269 120.848 120.570 0.015 0.000 2.512 17 I HA -0.166 4.004 4.170 -0.000 0.000 0.247 17 I C 1.909 178.019 176.117 -0.012 0.000 1.094 17 I CA 0.510 61.809 61.300 -0.002 0.000 1.427 17 I CB -0.221 37.791 38.000 0.020 0.000 1.149 17 I HN -0.016 nan 8.210 nan 0.000 0.438 18 L N 1.231 122.450 121.223 -0.006 0.000 2.283 18 L HA -0.288 4.052 4.340 -0.000 0.000 0.217 18 L C 2.540 179.382 176.870 -0.046 0.000 1.104 18 L CA 1.395 56.220 54.840 -0.024 0.000 0.772 18 L CB -0.642 41.401 42.059 -0.027 0.000 0.899 18 L HN 0.268 nan 8.230 nan 0.000 0.439 19 K N 0.326 120.701 120.400 -0.042 0.000 1.969 19 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 19 K C 1.934 178.478 176.600 -0.094 0.000 1.048 19 K CA 1.384 57.636 56.287 -0.058 0.000 0.948 19 K CB -0.087 32.388 32.500 -0.041 0.000 0.726 19 K HN 0.133 nan 8.250 nan 0.000 0.442 20 L N 0.677 121.852 121.223 -0.081 0.000 2.450 20 L HA -0.156 4.184 4.340 -0.000 0.000 0.225 20 L C 2.297 179.033 176.870 -0.224 0.000 1.145 20 L CA 1.628 56.405 54.840 -0.105 0.000 0.801 20 L CB -1.749 40.285 42.059 -0.041 0.000 0.924 20 L HN 0.323 nan 8.230 nan 0.000 0.447 21 A N -1.275 121.424 122.820 -0.202 0.000 2.021 21 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 21 A C 1.247 178.497 177.584 -0.557 0.000 1.163 21 A CA 0.080 51.936 52.037 -0.301 0.000 0.676 21 A CB -0.078 18.943 19.000 0.034 0.000 0.818 21 A HN 0.161 nan 8.150 nan 0.000 0.453 22 K N -0.298 119.903 120.400 -0.331 0.000 2.578 22 K HA 0.056 4.376 4.320 -0.000 0.000 0.279 22 K C 1.219 177.615 176.600 -0.340 0.000 0.983 22 K CA 1.212 57.349 56.287 -0.251 0.000 1.078 22 K CB -0.244 32.154 32.500 -0.170 0.000 0.852 22 K HN 0.913 nan 8.250 nan 0.000 0.490 23 G N 2.104 110.799 108.800 -0.175 0.000 2.225 23 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 23 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 23 G C 0.162 175.099 174.900 0.061 0.000 0.988 23 G CA 0.051 45.097 45.100 -0.090 0.000 0.625 23 G HN 0.605 nan 8.290 nan 0.000 0.527 24 Y N -0.776 119.549 120.300 0.041 0.000 2.299 24 Y HA 0.432 4.982 4.550 -0.000 0.000 0.335 24 Y C 0.938 176.913 175.900 0.126 0.000 1.287 24 Y CA -1.044 57.109 58.100 0.087 0.000 1.424 24 Y CB 0.604 39.101 38.460 0.060 0.000 1.326 24 Y HN 0.237 nan 8.280 nan 0.000 0.567 25 W N 2.259 123.662 121.300 0.172 0.000 2.316 25 W HA 0.397 5.057 4.660 -0.000 0.000 0.321 25 W C 0.267 176.820 176.519 0.057 0.000 1.203 25 W CA 0.238 57.633 57.345 0.082 0.000 1.214 25 W CB 0.589 30.079 29.460 0.050 0.000 1.169 25 W HN 0.833 nan 8.180 nan 0.000 0.561 26 G N 4.022 112.760 108.800 -0.103 0.000 2.606 26 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.285 26 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.285 26 G C 0.723 175.671 174.900 0.080 0.000 1.311 26 G CA 0.296 45.423 45.100 0.044 0.000 0.922 26 G HN 0.748 nan 8.290 nan 0.000 0.559 27 L N 0.083 121.352 121.223 0.077 0.000 2.574 27 L HA -0.164 4.176 4.340 -0.000 0.000 0.230 27 L C 2.998 179.908 176.870 0.066 0.000 1.160 27 L CA 1.826 56.696 54.840 0.050 0.000 0.807 27 L CB -0.341 41.743 42.059 0.042 0.000 0.931 27 L HN 0.532 nan 8.230 nan 0.000 0.450 28 R N -0.816 119.751 120.500 0.113 0.000 2.237 28 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 28 R C 2.264 178.670 176.300 0.176 0.000 1.080 28 R CA 1.358 57.531 56.100 0.122 0.000 0.995 28 R CB -0.124 30.252 30.300 0.126 0.000 0.875 28 R HN 0.525 nan 8.270 nan 0.000 0.462 29 S N -0.712 115.067 115.700 0.132 0.000 2.539 29 S HA 0.132 4.602 4.470 -0.000 0.000 0.226 29 S C 0.982 175.593 174.600 0.018 0.000 1.054 29 S CA -0.287 57.966 58.200 0.088 0.000 0.910 29 S CB 0.555 63.789 63.200 0.058 0.000 0.818 29 S HN -0.039 nan 8.310 nan 0.000 0.490 30 K N 1.864 122.267 120.400 0.006 0.000 2.699 30 K HA 0.449 4.769 4.320 -0.000 0.000 0.210 30 K C -0.478 176.103 176.600 -0.033 0.000 1.076 30 K CA 0.013 56.287 56.287 -0.022 0.000 1.109 30 K CB 0.520 33.003 32.500 -0.028 0.000 0.862 30 K HN 0.257 nan 8.250 nan 0.000 0.470 31 S N -0.452 115.227 115.700 -0.034 0.000 2.750 31 S HA 0.416 4.886 4.470 -0.000 0.000 0.276 31 S C 0.949 175.486 174.600 -0.105 0.000 1.165 31 S CA -0.599 57.563 58.200 -0.063 0.000 1.047 31 S CB -0.256 62.928 63.200 -0.028 0.000 1.056 31 S HN 0.282 nan 8.310 nan 0.000 0.481 32 F N 4.862 124.675 119.950 -0.228 0.000 2.286 32 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 32 F C 1.834 177.520 175.800 -0.191 0.000 1.043 32 F CA 2.263 60.008 58.000 -0.425 0.000 1.380 32 F CB -1.129 37.158 39.000 -1.188 0.000 1.087 32 F HN 0.877 nan 8.300 nan 0.000 0.537 33 R N -2.155 118.291 120.500 -0.090 0.000 2.428 33 R HA 0.170 4.510 4.340 -0.000 0.000 0.193 33 R C 1.793 178.098 176.300 0.008 0.000 0.852 33 R CA 0.124 56.222 56.100 -0.003 0.000 1.055 33 R CB -0.562 29.759 30.300 0.036 0.000 1.343 33 R HN 0.169 nan 8.270 nan 0.000 0.655 34 K N 1.373 121.775 120.400 0.003 0.000 2.286 34 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 34 K C 1.793 178.401 176.600 0.014 0.000 1.045 34 K CA 1.509 57.807 56.287 0.018 0.000 0.935 34 K CB -0.009 32.504 32.500 0.022 0.000 0.737 34 K HN 0.376 nan 8.250 nan 0.000 0.460 35 A N 0.802 123.625 122.820 0.004 0.000 1.844 35 A HA -0.090 4.229 4.320 -0.000 0.000 0.212 35 A C 2.172 179.732 177.584 -0.040 0.000 1.221 35 A CA 0.996 53.046 52.037 0.021 0.000 0.607 35 A CB -0.504 18.507 19.000 0.019 0.000 0.878 35 A HN 0.238 nan 8.150 nan 0.000 0.451 36 R N 0.086 120.533 120.500 -0.087 0.000 2.153 36 R HA -0.238 4.102 4.340 -0.000 0.000 0.252 36 R C 1.944 178.022 176.300 -0.370 0.000 1.158 36 R CA 2.097 58.039 56.100 -0.262 0.000 0.975 36 R CB -0.289 29.901 30.300 -0.184 0.000 0.871 36 R HN 0.731 nan 8.270 nan 0.000 0.450 37 E N -0.904 119.269 120.200 -0.045 0.000 2.006 37 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 37 E C 1.931 178.560 176.600 0.047 0.000 0.993 37 E CA 1.949 58.441 56.400 0.153 0.000 0.808 37 E CB -0.131 29.639 29.700 0.116 0.000 0.764 37 E HN 0.419 nan 8.360 nan 0.000 0.449 38 T N 2.246 116.763 114.554 -0.061 0.000 2.685 38 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 38 T C 2.016 176.593 174.700 -0.204 0.000 1.034 38 T CA 1.139 63.125 62.100 -0.190 0.000 1.149 38 T CB -0.361 68.316 68.868 -0.318 0.000 0.860 38 T HN 0.077 nan 8.240 nan 0.000 0.449 39 L N -0.499 120.648 121.223 -0.127 0.000 1.976 39 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 39 L C 2.361 179.189 176.870 -0.070 0.000 1.071 39 L CA 1.549 56.332 54.840 -0.095 0.000 0.746 39 L CB -0.863 41.114 42.059 -0.136 0.000 0.890 39 L HN 0.196 nan 8.230 nan 0.000 0.432 40 F N 0.376 120.286 119.950 -0.066 0.000 2.053 40 F HA -0.434 4.093 4.527 -0.000 0.000 0.295 40 F C 2.701 178.425 175.800 -0.128 0.000 1.102 40 F CA 1.333 59.292 58.000 -0.070 0.000 1.225 40 F CB -0.497 38.469 39.000 -0.056 0.000 0.961 40 F HN 0.138 nan 8.300 nan 0.000 0.495 41 A N -0.334 122.498 122.820 0.020 0.000 1.902 41 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 41 A C 2.279 179.522 177.584 -0.567 0.000 1.181 41 A CA 1.795 53.667 52.037 -0.276 0.000 0.623 41 A CB -1.294 17.499 19.000 -0.345 0.000 0.818 41 A HN 0.402 nan 8.150 nan 0.000 0.443 42 A N -0.460 122.110 122.820 -0.416 0.000 1.877 42 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 42 A C 2.438 179.941 177.584 -0.135 0.000 1.186 42 A CA 1.921 53.759 52.037 -0.332 0.000 0.620 42 A CB -1.478 17.436 19.000 -0.143 0.000 0.822 42 A HN 0.818 nan 8.150 nan 0.000 0.443 43 G N -0.502 108.269 108.800 -0.048 0.000 2.462 43 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 43 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 43 G C 1.426 176.366 174.900 0.067 0.000 1.121 43 G CA 1.027 46.143 45.100 0.027 0.000 0.758 43 G HN 0.587 nan 8.290 nan 0.000 0.559 44 N N -0.470 118.260 118.700 0.051 0.000 2.251 44 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 44 N C 1.875 177.513 175.510 0.214 0.000 1.019 44 N CA 0.448 53.586 53.050 0.148 0.000 0.862 44 N CB -0.185 38.382 38.487 0.134 0.000 0.992 44 N HN 0.497 nan 8.380 nan 0.000 0.429 45 Y N 1.900 122.128 120.300 -0.119 0.000 2.151 45 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 45 Y C 2.661 178.335 175.900 -0.378 0.000 1.166 45 Y CA 0.517 58.370 58.100 -0.411 0.000 1.163 45 Y CB -0.145 37.991 38.460 -0.541 0.000 0.974 45 Y HN 0.086 nan 8.280 nan 0.000 0.511 46 A N 0.655 123.507 122.820 0.053 0.000 1.837 46 A HA -0.330 3.990 4.320 -0.000 0.000 0.216 46 A C 1.938 179.655 177.584 0.221 0.000 1.210 46 A CA 1.982 54.097 52.037 0.129 0.000 0.632 46 A CB -1.725 17.352 19.000 0.127 0.000 0.843 46 A HN 0.569 nan 8.150 nan 0.000 0.448 47 Y N 0.737 121.080 120.300 0.071 0.000 2.096 47 Y HA -0.321 4.229 4.550 -0.000 0.000 0.276 47 Y C 2.724 178.680 175.900 0.094 0.000 1.209 47 Y CA 1.695 59.839 58.100 0.074 0.000 1.137 47 Y CB -1.075 37.422 38.460 0.062 0.000 0.956 47 Y HN 0.337 nan 8.280 nan 0.000 0.506 48 A N -1.305 121.544 122.820 0.049 0.000 1.968 48 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 48 A C 1.830 179.504 177.584 0.150 0.000 1.169 48 A CA 1.496 53.514 52.037 -0.033 0.000 0.638 48 A CB -0.907 18.105 19.000 0.020 0.000 0.812 48 A HN 0.608 nan 8.150 nan 0.000 0.446 49 H N -0.234 118.847 119.070 0.019 0.000 2.524 49 H HA 0.083 4.639 4.556 -0.000 0.000 0.282 49 H C 2.175 177.530 175.328 0.045 0.000 1.016 49 H CA 0.967 57.029 56.048 0.022 0.000 1.270 49 H CB -0.055 29.741 29.762 0.056 0.000 1.394 49 H HN 0.487 nan 8.280 nan 0.000 0.568 50 R N 0.588 121.203 120.500 0.192 0.000 2.065 50 R HA -0.039 4.301 4.340 -0.000 0.000 0.224 50 R C 2.070 178.423 176.300 0.087 0.000 1.161 50 R CA 0.875 57.062 56.100 0.146 0.000 0.923 50 R CB -0.012 30.395 30.300 0.179 0.000 0.822 50 R HN 0.173 nan 8.270 nan 0.000 0.437 51 K N 0.988 121.423 120.400 0.059 0.000 2.242 51 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 51 K C 1.925 178.519 176.600 -0.009 0.000 1.045 51 K CA 1.088 57.380 56.287 0.008 0.000 0.930 51 K CB -0.298 32.164 32.500 -0.064 0.000 0.726 51 K HN 0.147 nan 8.250 nan 0.000 0.462 52 R N 1.317 121.812 120.500 -0.008 0.000 2.092 52 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 52 R C 2.383 178.665 176.300 -0.030 0.000 1.140 52 R CA 1.402 57.472 56.100 -0.050 0.000 0.910 52 R CB -0.788 29.453 30.300 -0.099 0.000 0.822 52 R HN 0.269 nan 8.270 nan 0.000 0.433 53 R N 1.046 121.557 120.500 0.018 0.000 2.227 53 R HA -0.292 4.048 4.340 -0.000 0.000 0.246 53 R C 2.206 178.575 176.300 0.116 0.000 1.119 53 R CA 2.843 59.011 56.100 0.113 0.000 0.930 53 R CB -0.309 30.089 30.300 0.162 0.000 0.912 53 R HN 0.172 nan 8.270 nan 0.000 0.435 54 K N -0.504 119.925 120.400 0.047 0.000 2.117 54 K HA -0.252 4.068 4.320 -0.000 0.000 0.215 54 K C 1.937 178.504 176.600 -0.056 0.000 1.053 54 K CA 2.595 58.882 56.287 -0.001 0.000 0.935 54 K CB -0.229 32.277 32.500 0.009 0.000 0.719 54 K HN 0.485 nan 8.250 nan 0.000 0.460 55 R N -0.350 120.115 120.500 -0.059 0.000 2.334 55 R HA 0.081 4.421 4.340 -0.000 0.000 0.220 55 R C 0.435 176.645 176.300 -0.150 0.000 0.917 55 R CA 0.499 56.538 56.100 -0.101 0.000 1.073 55 R CB 0.311 30.566 30.300 -0.076 0.000 1.056 55 R HN 0.108 nan 8.270 nan 0.000 0.506 56 D N 1.087 121.398 120.400 -0.148 0.000 2.149 56 D HA -0.027 4.612 4.640 -0.000 0.000 0.206 56 D C 1.380 177.425 176.300 -0.425 0.000 0.967 56 D CA 1.099 54.940 54.000 -0.264 0.000 0.848 56 D CB -0.140 40.493 40.800 -0.279 0.000 0.998 56 D HN 0.180 nan 8.370 nan 0.000 0.474 57 F N 1.373 121.020 119.950 -0.504 0.000 2.259 57 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 57 F C 2.413 177.512 175.800 -1.168 0.000 1.088 57 F CA 0.425 57.870 58.000 -0.925 0.000 1.358 57 F CB -0.268 38.045 39.000 -1.146 0.000 1.040 57 F HN -0.230 nan 8.300 nan 0.000 0.505 58 R N 0.068 120.201 120.500 -0.612 0.000 2.185 58 R HA -0.199 4.141 4.340 -0.000 0.000 0.247 58 R C 2.221 178.413 176.300 -0.180 0.000 1.159 58 R CA 1.323 57.230 56.100 -0.321 0.000 0.988 58 R CB -0.274 29.945 30.300 -0.135 0.000 0.871 58 R HN 0.340 nan 8.270 nan 0.000 0.458 59 R N 0.215 120.570 120.500 -0.242 0.000 2.046 59 R HA 0.015 4.355 4.340 -0.000 0.000 0.223 59 R C 2.435 178.679 176.300 -0.093 0.000 1.179 59 R CA 0.654 56.663 56.100 -0.152 0.000 0.952 59 R CB -0.627 29.565 30.300 -0.180 0.000 0.843 59 R HN 0.146 nan 8.270 nan 0.000 0.439 60 L N 0.202 121.323 121.223 -0.170 0.000 2.010 60 L HA -0.288 4.052 4.340 -0.000 0.000 0.219 60 L C 2.481 179.457 176.870 0.176 0.000 1.077 60 L CA 1.619 56.432 54.840 -0.045 0.000 0.773 60 L CB -0.499 41.497 42.059 -0.104 0.000 0.892 60 L HN 0.386 nan 8.230 nan 0.000 0.436 61 W N -0.176 121.177 121.300 0.088 0.000 2.308 61 W HA -0.238 4.422 4.660 -0.000 0.000 0.301 61 W C 2.392 178.993 176.519 0.138 0.000 1.220 61 W CA 0.949 58.364 57.345 0.115 0.000 1.240 61 W CB -1.027 28.510 29.460 0.128 0.000 1.142 61 W HN 0.232 nan 8.180 nan 0.000 0.521 62 I N -0.734 120.035 120.570 0.331 0.000 2.277 62 I HA -0.229 3.940 4.170 -0.000 0.000 0.243 62 I C 2.193 178.447 176.117 0.227 0.000 1.094 62 I CA 0.823 62.308 61.300 0.309 0.000 1.393 62 I CB -0.813 37.253 38.000 0.110 0.000 1.078 62 I HN -0.308 nan 8.210 nan 0.000 0.417 63 V N 1.034 121.016 119.914 0.114 0.000 2.324 63 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 63 V C 2.501 178.670 176.094 0.125 0.000 1.060 63 V CA 1.881 64.228 62.300 0.078 0.000 1.042 63 V CB -0.988 30.851 31.823 0.027 0.000 0.650 63 V HN 0.383 nan 8.190 nan 0.000 0.450 64 R N -0.192 120.396 120.500 0.147 0.000 2.056 64 R HA -0.000 4.340 4.340 -0.000 0.000 0.227 64 R C 2.377 178.782 176.300 0.176 0.000 1.149 64 R CA 1.704 57.877 56.100 0.122 0.000 0.937 64 R CB -0.527 29.838 30.300 0.109 0.000 0.835 64 R HN 0.376 nan 8.270 nan 0.000 0.430 65 I N 1.447 122.184 120.570 0.278 0.000 2.143 65 I HA -0.431 3.739 4.170 -0.000 0.000 0.245 65 I C 2.441 178.841 176.117 0.471 0.000 1.068 65 I CA 1.649 63.208 61.300 0.431 0.000 1.326 65 I CB -0.616 37.578 38.000 0.325 0.000 1.028 65 I HN 0.392 nan 8.210 nan 0.000 0.412 66 N N 0.725 119.692 118.700 0.445 0.000 2.030 66 N HA -0.228 4.512 4.740 -0.000 0.000 0.194 66 N C 2.014 177.668 175.510 0.240 0.000 1.074 66 N CA 1.525 54.816 53.050 0.402 0.000 0.860 66 N CB -0.151 38.533 38.487 0.329 0.000 1.055 66 N HN 0.298 nan 8.380 nan 0.000 0.429 67 A N 0.619 123.532 122.820 0.155 0.000 2.038 67 A HA -0.270 4.050 4.320 -0.000 0.000 0.224 67 A C 2.212 179.820 177.584 0.040 0.000 1.190 67 A CA 2.487 54.572 52.037 0.079 0.000 0.668 67 A CB -1.103 17.926 19.000 0.049 0.000 0.820 67 A HN 0.635 nan 8.150 nan 0.000 0.474 68 A N -0.750 122.095 122.820 0.043 0.000 1.835 68 A HA -0.091 4.229 4.320 -0.000 0.000 0.213 68 A C 2.468 180.017 177.584 -0.058 0.000 1.210 68 A CA 1.627 53.619 52.037 -0.075 0.000 0.605 68 A CB -1.463 17.390 19.000 -0.245 0.000 0.860 68 A HN 1.380 nan 8.150 nan 0.000 0.447 69 C N -0.510 118.884 119.300 0.157 0.000 2.437 69 C HA 0.134 4.594 4.460 -0.000 0.000 0.283 69 C C 2.504 177.496 174.990 0.002 0.000 1.424 69 C CA 0.984 60.008 59.018 0.010 0.000 1.782 69 C CB -1.599 26.077 27.740 -0.106 0.000 1.833 69 C HN 0.594 nan 8.230 nan 0.000 0.532 70 R N 0.713 121.251 120.500 0.063 0.000 2.235 70 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 70 R C 2.465 178.792 176.300 0.046 0.000 1.059 70 R CA 1.092 57.233 56.100 0.068 0.000 0.997 70 R CB -0.456 29.896 30.300 0.087 0.000 0.884 70 R HN 0.786 nan 8.270 nan 0.000 0.462 71 Q N -0.716 119.088 119.800 0.007 0.000 2.378 71 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 71 Q C 0.293 176.384 176.000 0.152 0.000 0.954 71 Q CA 1.011 56.831 55.803 0.028 0.000 0.901 71 Q CB 0.282 28.995 28.738 -0.043 0.000 0.981 71 Q HN 0.628 nan 8.270 nan 0.000 0.483 72 H N -1.811 117.268 119.070 0.015 0.000 2.505 72 H HA 0.232 4.788 4.556 -0.000 0.000 0.289 72 H C 0.744 176.058 175.328 -0.023 0.000 1.052 72 H CA -0.117 55.926 56.048 -0.009 0.000 1.156 72 H CB 1.031 30.776 29.762 -0.028 0.000 1.507 72 H HN 0.486 nan 8.280 nan 0.000 0.548 73 G N 1.175 110.038 108.800 0.105 0.000 2.956 73 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.210 73 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.210 73 G C 0.175 175.101 174.900 0.043 0.000 1.316 73 G CA 0.063 45.196 45.100 0.056 0.000 0.819 73 G HN 0.185 nan 8.290 nan 0.000 0.544 74 L N 2.081 123.320 121.223 0.027 0.000 2.479 74 L HA 0.768 5.108 4.340 -0.000 0.000 0.249 74 L C 0.265 177.173 176.870 0.064 0.000 1.178 74 L CA -1.171 53.687 54.840 0.030 0.000 0.811 74 L CB -0.339 41.719 42.059 -0.002 0.000 1.187 74 L HN 0.702 nan 8.230 nan 0.000 0.480 75 N N -0.847 117.918 118.700 0.107 0.000 2.483 75 N HA 0.109 4.849 4.740 -0.000 0.000 0.285 75 N C 0.728 176.410 175.510 0.287 0.000 1.210 75 N CA -0.553 52.602 53.050 0.175 0.000 0.931 75 N CB 0.809 39.385 38.487 0.149 0.000 1.220 75 N HN 0.836 nan 8.380 nan 0.000 0.542 76 Y N 1.191 121.609 120.300 0.196 0.000 2.053 76 Y HA -0.350 4.200 4.550 -0.000 0.000 0.277 76 Y C 2.740 178.750 175.900 0.183 0.000 1.159 76 Y CA 3.245 61.485 58.100 0.233 0.000 1.125 76 Y CB -0.336 38.213 38.460 0.148 0.000 0.969 76 Y HN 0.730 nan 8.280 nan 0.000 0.492 77 S N -0.544 115.493 115.700 0.560 0.000 2.369 77 S HA -0.316 4.154 4.470 -0.000 0.000 0.225 77 S C 1.873 176.619 174.600 0.243 0.000 1.043 77 S CA 2.276 60.703 58.200 0.379 0.000 1.074 77 S CB -1.540 61.785 63.200 0.208 0.000 0.962 77 S HN 0.612 nan 8.310 nan 0.000 0.433 78 T N 2.038 116.718 114.554 0.210 0.000 2.580 78 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 78 T C 1.281 176.122 174.700 0.236 0.000 1.063 78 T CA 1.545 63.760 62.100 0.192 0.000 1.170 78 T CB -1.054 67.901 68.868 0.146 0.000 0.863 78 T HN 0.486 nan 8.240 nan 0.000 0.418 79 F N 1.620 121.573 119.950 0.005 0.000 2.050 79 F HA -0.297 4.230 4.527 -0.000 0.000 0.294 79 F C 2.018 177.749 175.800 -0.115 0.000 1.113 79 F CA 1.283 59.232 58.000 -0.084 0.000 1.225 79 F CB -0.148 38.756 39.000 -0.160 0.000 0.953 79 F HN 0.070 nan 8.300 nan 0.000 0.501 80 I N 0.007 120.543 120.570 -0.056 0.000 2.454 80 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 80 I C 2.166 178.303 176.117 0.033 0.000 1.156 80 I CA 1.556 62.758 61.300 -0.164 0.000 1.433 80 I CB -2.142 35.734 38.000 -0.207 0.000 1.082 80 I HN 0.348 nan 8.210 nan 0.000 0.432 81 H N 1.223 120.305 119.070 0.020 0.000 2.423 81 H HA -0.037 4.519 4.556 -0.000 0.000 0.297 81 H C 2.139 177.481 175.328 0.024 0.000 1.075 81 H CA 1.444 57.508 56.048 0.027 0.000 1.342 81 H CB -0.275 29.513 29.762 0.043 0.000 1.395 81 H HN 0.244 nan 8.280 nan 0.000 0.530 82 G N 0.421 109.215 108.800 -0.009 0.000 2.556 82 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 82 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 82 G C 1.358 176.215 174.900 -0.072 0.000 1.258 82 G CA 0.771 45.830 45.100 -0.068 0.000 0.811 82 G HN 0.350 nan 8.290 nan 0.000 0.557 83 L N 0.773 121.985 121.223 -0.019 0.000 2.283 83 L HA -0.106 4.234 4.340 -0.000 0.000 0.217 83 L C 2.476 179.302 176.870 -0.073 0.000 1.104 83 L CA 1.659 56.467 54.840 -0.054 0.000 0.772 83 L CB -0.658 41.336 42.059 -0.109 0.000 0.899 83 L HN 0.178 nan 8.230 nan 0.000 0.439 84 K N 0.288 120.642 120.400 -0.077 0.000 2.056 84 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 84 K C 1.768 178.313 176.600 -0.090 0.000 1.035 84 K CA 1.126 57.376 56.287 -0.061 0.000 0.955 84 K CB -0.153 32.340 32.500 -0.012 0.000 0.769 84 K HN 0.040 nan 8.250 nan 0.000 0.447 85 K N -0.128 120.161 120.400 -0.185 0.000 2.630 85 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 85 K C 0.511 177.030 176.600 -0.136 0.000 1.024 85 K CA 0.387 56.555 56.287 -0.199 0.000 1.157 85 K CB 0.046 32.303 32.500 -0.404 0.000 0.899 85 K HN 0.245 nan 8.250 nan 0.000 0.501 86 A N -0.826 121.935 122.820 -0.098 0.000 2.070 86 A HA 0.295 4.615 4.320 -0.000 0.000 0.202 86 A C 1.374 178.928 177.584 -0.049 0.000 1.277 86 A CA 0.678 52.675 52.037 -0.068 0.000 0.872 86 A CB 0.255 19.221 19.000 -0.057 0.000 0.933 86 A HN 0.405 nan 8.150 nan 0.000 0.475 87 G N 0.091 108.863 108.800 -0.047 0.000 2.176 87 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.232 87 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.232 87 G C 0.456 175.336 174.900 -0.033 0.000 0.986 87 G CA 0.133 45.212 45.100 -0.035 0.000 0.643 87 G HN 1.264 nan 8.290 nan 0.000 0.522 88 I N -0.968 119.578 120.570 -0.040 0.000 2.664 88 I HA 0.559 4.729 4.170 -0.000 0.000 0.291 88 I C 0.424 176.512 176.117 -0.048 0.000 1.120 88 I CA -0.446 60.830 61.300 -0.040 0.000 1.503 88 I CB 0.291 38.266 38.000 -0.042 0.000 1.506 88 I HN 0.132 nan 8.210 nan 0.000 0.621 89 E N 2.464 122.640 120.200 -0.040 0.000 2.053 89 E HA 0.158 4.508 4.350 -0.000 0.000 0.297 89 E C -0.031 176.545 176.600 -0.041 0.000 1.173 89 E CA -0.200 56.176 56.400 -0.041 0.000 1.219 89 E CB 0.367 30.052 29.700 -0.026 0.000 1.103 89 E HN 0.681 nan 8.360 nan 0.000 0.476 90 V N 1.934 121.816 119.914 -0.054 0.000 4.866 90 V HA -0.051 4.069 4.120 -0.000 0.000 0.169 90 V C 1.566 177.618 176.094 -0.069 0.000 0.965 90 V CA 0.212 62.480 62.300 -0.053 0.000 1.452 90 V CB -0.513 31.281 31.823 -0.049 0.000 2.235 90 V HN 0.590 nan 8.190 nan 0.000 0.398 91 D N 1.041 121.393 120.400 -0.081 0.000 3.192 91 D HA -0.356 4.284 4.640 -0.000 0.000 0.543 91 D C 1.109 177.346 176.300 -0.105 0.000 1.080 91 D CA 2.705 56.647 54.000 -0.097 0.000 1.545 91 D CB -0.304 40.408 40.800 -0.146 0.000 0.300 91 D HN 0.644 nan 8.370 nan 0.000 0.628 92 R N 0.207 120.651 120.500 -0.093 0.000 2.288 92 R HA -0.238 4.102 4.340 -0.000 0.000 0.345 92 R C 0.784 177.021 176.300 -0.105 0.000 1.094 92 R CA 1.421 57.483 56.100 -0.064 0.000 0.897 92 R CB -1.095 29.163 30.300 -0.070 0.000 2.636 92 R HN 0.429 nan 8.270 nan 0.000 0.491 93 K N 2.197 122.601 120.400 0.006 0.000 2.859 93 K HA -0.379 3.941 4.320 -0.000 0.000 0.200 93 K C 1.496 177.927 176.600 -0.282 0.000 0.923 93 K CA 2.788 59.138 56.287 0.105 0.000 0.831 93 K CB -0.580 32.211 32.500 0.485 0.000 1.414 93 K HN 0.745 nan 8.250 nan 0.000 0.535 94 N N 0.344 118.503 118.700 -0.901 0.000 2.007 94 N HA -0.134 4.606 4.740 -0.000 0.000 0.197 94 N C 1.063 176.078 175.510 -0.824 0.000 1.050 94 N CA 1.721 53.660 53.050 -1.851 0.000 0.856 94 N CB -0.181 37.402 38.487 -1.506 0.000 1.050 94 N HN 0.232 nan 8.380 nan 0.000 0.423 95 L N 0.031 120.981 121.223 -0.455 0.000 2.737 95 L HA 0.170 4.510 4.340 -0.000 0.000 0.246 95 L C 1.186 177.989 176.870 -0.113 0.000 1.153 95 L CA 0.060 54.760 54.840 -0.234 0.000 0.920 95 L CB -0.357 41.606 42.059 -0.160 0.000 1.090 95 L HN 0.255 nan 8.230 nan 0.000 0.430 96 A N -0.206 122.551 122.820 -0.106 0.000 2.302 96 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 96 A C 1.600 179.268 177.584 0.139 0.000 1.243 96 A CA 0.244 52.338 52.037 0.094 0.000 0.856 96 A CB -0.342 18.719 19.000 0.102 0.000 0.893 96 A HN 0.505 nan 8.150 nan 0.000 0.491 97 D N 0.149 120.549 120.400 0.000 0.000 2.378 97 D HA -0.097 4.543 4.640 -0.000 0.000 0.227 97 D C 0.992 177.288 176.300 -0.007 0.000 1.012 97 D CA 0.198 54.187 54.000 -0.018 0.000 0.905 97 D CB -0.399 40.371 40.800 -0.049 0.000 0.895 97 D HN 0.510 nan 8.370 nan 0.000 0.532 98 L N -0.096 121.187 121.223 0.100 0.000 2.737 98 L HA 0.148 4.488 4.340 -0.000 0.000 0.246 98 L C 1.992 178.884 176.870 0.036 0.000 1.153 98 L CA 0.323 55.262 54.840 0.165 0.000 0.920 98 L CB -0.326 41.918 42.059 0.309 0.000 1.090 98 L HN 0.094 nan 8.230 nan 0.000 0.430 99 A N -0.772 121.804 122.820 -0.407 0.000 2.035 99 A HA 0.113 4.433 4.320 -0.000 0.000 0.208 99 A C 2.004 179.338 177.584 -0.416 0.000 1.206 99 A CA 0.287 51.726 52.037 -0.996 0.000 0.773 99 A CB 0.171 18.302 19.000 -1.449 0.000 0.878 99 A HN 0.162 nan 8.150 nan 0.000 0.469 100 V N 0.196 119.974 119.914 -0.228 0.000 2.825 100 V HA 0.126 4.246 4.120 -0.000 0.000 0.246 100 V C 0.803 176.854 176.094 -0.072 0.000 1.068 100 V CA 0.676 62.904 62.300 -0.120 0.000 1.088 100 V CB -0.402 31.381 31.823 -0.067 0.000 0.733 100 V HN 0.332 nan 8.190 nan 0.000 0.468 101 R N 1.254 121.721 120.500 -0.056 0.000 2.393 101 R HA 0.409 4.749 4.340 -0.000 0.000 0.315 101 R C -0.603 175.701 176.300 0.006 0.000 0.952 101 R CA -0.346 55.743 56.100 -0.017 0.000 0.842 101 R CB 1.431 31.727 30.300 -0.006 0.000 1.163 101 R HN 0.262 nan 8.270 nan 0.000 0.450 102 E N 1.163 121.374 120.200 0.018 0.000 2.305 102 E HA -0.122 4.228 4.350 -0.000 0.000 0.242 102 E C -1.843 174.807 176.600 0.082 0.000 1.143 102 E CA 0.216 56.644 56.400 0.047 0.000 0.716 102 E CB -1.438 28.296 29.700 0.056 0.000 1.255 102 E HN 0.537 nan 8.360 nan 0.000 0.391 103 P HA -0.278 nan 4.420 nan 0.000 0.216 103 P C 1.476 178.886 177.300 0.184 0.000 1.157 103 P CA 1.667 64.829 63.100 0.104 0.000 0.880 103 P CB 0.116 31.854 31.700 0.063 0.000 0.791 104 Q N -0.376 119.496 119.800 0.120 0.000 2.133 104 Q HA -0.133 4.207 4.340 -0.000 0.000 0.208 104 Q C 2.360 178.430 176.000 0.116 0.000 0.991 104 Q CA 1.720 57.584 55.803 0.102 0.000 0.867 104 Q CB -0.916 27.857 28.738 0.060 0.000 0.911 104 Q HN 0.178 nan 8.270 nan 0.000 0.417 105 V N 0.334 120.323 119.914 0.124 0.000 2.343 105 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 105 V C 1.883 178.073 176.094 0.161 0.000 1.051 105 V CA 1.669 64.038 62.300 0.116 0.000 1.036 105 V CB -0.695 31.193 31.823 0.108 0.000 0.654 105 V HN 0.228 nan 8.190 nan 0.000 0.451 106 F N 1.511 121.497 119.950 0.059 0.000 1.997 106 F HA -0.210 4.317 4.527 -0.000 0.000 0.296 106 F C 2.480 178.332 175.800 0.087 0.000 1.160 106 F CA 1.850 59.899 58.000 0.082 0.000 1.176 106 F CB -0.963 38.079 39.000 0.070 0.000 0.964 106 F HN 0.072 nan 8.300 nan 0.000 0.484 107 A N -0.333 122.694 122.820 0.344 0.000 2.009 107 A HA -0.303 4.017 4.320 -0.000 0.000 0.222 107 A C 2.212 179.821 177.584 0.043 0.000 1.175 107 A CA 2.058 54.232 52.037 0.228 0.000 0.651 107 A CB -0.978 18.147 19.000 0.209 0.000 0.815 107 A HN 0.534 nan 8.150 nan 0.000 0.459 108 E N -0.082 120.145 120.200 0.044 0.000 2.085 108 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 108 E C 1.945 178.526 176.600 -0.031 0.000 0.994 108 E CA 1.409 57.812 56.400 0.004 0.000 0.801 108 E CB -0.293 29.419 29.700 0.019 0.000 0.743 108 E HN 0.687 nan 8.360 nan 0.000 0.453 109 L N -0.357 120.831 121.223 -0.058 0.000 2.072 109 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 109 L C 2.573 179.373 176.870 -0.116 0.000 1.079 109 L CA 0.536 55.328 54.840 -0.079 0.000 0.752 109 L CB -0.580 41.414 42.059 -0.108 0.000 0.906 109 L HN -0.058 nan 8.230 nan 0.000 0.436 110 V N -0.001 119.785 119.914 -0.212 0.000 2.220 110 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 110 V C 2.540 178.542 176.094 -0.153 0.000 1.053 110 V CA 2.149 64.280 62.300 -0.281 0.000 1.019 110 V CB -0.688 31.049 31.823 -0.142 0.000 0.646 110 V HN 0.481 nan 8.190 nan 0.000 0.455 111 E N -0.290 119.851 120.200 -0.098 0.000 2.233 111 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 111 E C 2.280 178.847 176.600 -0.056 0.000 1.004 111 E CA 0.939 57.296 56.400 -0.071 0.000 0.819 111 E CB -0.447 29.218 29.700 -0.059 0.000 0.738 111 E HN 0.395 nan 8.360 nan 0.000 0.478 112 R N 0.231 120.698 120.500 -0.055 0.000 2.092 112 R HA 0.030 4.370 4.340 -0.000 0.000 0.231 112 R C 2.035 178.314 176.300 -0.035 0.000 1.119 112 R CA 1.175 57.252 56.100 -0.039 0.000 0.970 112 R CB -0.615 29.666 30.300 -0.033 0.000 0.864 112 R HN 0.218 nan 8.270 nan 0.000 0.440 113 A N 1.819 124.617 122.820 -0.036 0.000 1.850 113 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 113 A C 1.639 179.209 177.584 -0.024 0.000 1.208 113 A CA 1.073 53.102 52.037 -0.014 0.000 0.609 113 A CB -0.340 18.688 19.000 0.046 0.000 0.860 113 A HN 0.321 nan 8.150 nan 0.000 0.448 114 K N 0.276 120.650 120.400 -0.043 0.000 2.664 114 K HA 0.154 4.474 4.320 -0.000 0.000 0.193 114 K C 1.209 177.795 176.600 -0.024 0.000 1.028 114 K CA 0.923 57.193 56.287 -0.029 0.000 1.005 114 K CB -0.234 32.238 32.500 -0.046 0.000 0.815 114 K HN 0.318 nan 8.250 nan 0.000 0.496 115 A N 1.267 124.071 122.820 -0.028 0.000 1.944 115 A HA 0.331 4.651 4.320 -0.000 0.000 0.207 115 A C 2.257 179.827 177.584 -0.023 0.000 1.265 115 A CA 0.470 52.492 52.037 -0.025 0.000 0.712 115 A CB -0.236 18.747 19.000 -0.029 0.000 0.915 115 A HN 0.353 nan 8.150 nan 0.000 0.470 116 A N -1.188 121.613 122.820 -0.032 0.000 2.216 116 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 116 A C 1.296 178.857 177.584 -0.038 0.000 1.160 116 A CA 1.206 53.216 52.037 -0.045 0.000 0.725 116 A CB -0.078 18.880 19.000 -0.070 0.000 0.784 116 A HN 0.347 nan 8.150 nan 0.000 0.472 117 Q N -0.749 119.042 119.800 -0.015 0.000 2.063 117 Q HA 0.214 4.554 4.340 -0.000 0.000 0.245 117 Q C 0.527 176.536 176.000 0.016 0.000 0.828 117 Q CA 0.359 56.172 55.803 0.017 0.000 1.089 117 Q CB 0.139 28.908 28.738 0.052 0.000 1.232 117 Q HN 0.449 nan 8.270 nan 0.000 0.445 118 G N 0.000 108.801 108.800 0.002 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 45.099 45.100 -0.001 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925