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 1rxd_1_C DATA FIRST_RESID 8 DATA SEQUENCE PVEVTYKNXR FLITHNPTNA TLNKFIEELK KYGVTTIVRV cEATYDTTLV DATA SEQUENCE EKEGIHVLDW PFXXGAPPSN QIVDDWLSLV KIKFREEPGC CIAVHcVAGL DATA SEQUENCE GRAPVLVALA LIEGGXKYED AVQFIRQKRR GAFNSKQLLY LEKYRPKXRL DATA SEQUENCE RF 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.321 177.300 0.034 0.000 1.155 8 P CA 0.000 63.167 63.100 0.111 0.000 0.800 8 P CB 0.000 31.733 31.700 0.055 0.000 0.726 9 V N -1.256 118.664 119.914 0.009 0.000 2.532 9 V HA 0.783 4.903 4.120 -0.000 0.000 0.295 9 V C -0.079 175.998 176.094 -0.028 0.000 1.041 9 V CA -0.294 62.001 62.300 -0.009 0.000 0.926 9 V CB 2.132 33.948 31.823 -0.012 0.000 0.992 9 V HN 0.778 nan 8.190 nan 0.000 0.457 10 E N 3.016 123.202 120.200 -0.024 0.000 2.187 10 E HA 0.678 5.027 4.350 -0.000 0.000 0.268 10 E C -1.705 174.922 176.600 0.046 0.000 0.896 10 E CA -0.819 55.578 56.400 -0.005 0.000 0.766 10 E CB 2.264 31.948 29.700 -0.026 0.000 1.142 10 E HN 0.923 nan 8.360 nan 0.000 0.408 11 V N 3.933 123.931 119.914 0.141 0.000 2.577 11 V HA 0.657 4.776 4.120 -0.000 0.000 0.303 11 V C -1.095 175.176 176.094 0.296 0.000 1.042 11 V CA -0.005 62.413 62.300 0.198 0.000 0.872 11 V CB 1.880 33.867 31.823 0.275 0.000 0.998 11 V HN 0.842 nan 8.190 nan 0.000 0.423 12 T N 3.550 118.283 114.554 0.298 0.000 2.876 12 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 12 T C -1.184 173.764 174.700 0.414 0.000 1.014 12 T CA -0.613 61.632 62.100 0.241 0.000 0.986 12 T CB 1.577 70.516 68.868 0.118 0.000 1.021 12 T HN 1.011 nan 8.240 nan 0.000 0.458 13 Y N 2.163 122.491 120.300 0.046 0.000 2.390 13 Y HA 0.385 4.934 4.550 -0.001 0.000 0.324 13 Y C -0.031 175.769 175.900 -0.168 0.000 1.151 13 Y CA -0.997 57.070 58.100 -0.055 0.000 1.053 13 Y CB 0.917 39.303 38.460 -0.124 0.000 1.277 13 Y HN 0.948 nan 8.280 nan 0.000 0.432 14 K N 1.004 121.056 120.400 -0.581 0.000 1.844 14 K HA -0.288 4.032 4.320 -0.000 0.000 0.160 14 K C -0.478 175.975 176.600 -0.245 0.000 1.448 14 K CA 1.606 57.586 56.287 -0.511 0.000 0.446 14 K CB -1.477 30.555 32.500 -0.780 0.000 0.635 14 K HN 0.980 nan 8.250 nan 0.000 0.848 18 F N 3.878 123.945 119.950 0.195 0.000 2.546 18 F HA 0.584 5.111 4.527 -0.000 0.000 0.320 18 F C -0.533 175.331 175.800 0.107 0.000 1.076 18 F CA -1.135 57.007 58.000 0.236 0.000 0.928 18 F CB 1.930 41.111 39.000 0.301 0.000 1.189 18 F HN 0.276 nan 8.300 nan 0.000 0.465 19 L N 4.011 125.397 121.223 0.272 0.000 2.345 19 L HA 0.558 4.898 4.340 -0.000 0.000 0.274 19 L C -0.979 175.956 176.870 0.108 0.000 0.999 19 L CA -0.263 54.609 54.840 0.053 0.000 0.849 19 L CB 0.754 42.743 42.059 -0.116 0.000 1.220 19 L HN 0.464 nan 8.230 nan 0.000 0.422 20 I N 4.599 125.212 120.570 0.071 0.000 2.291 20 I HA 0.257 4.426 4.170 -0.000 0.000 0.292 20 I C 0.558 176.698 176.117 0.039 0.000 1.064 20 I CA 0.058 61.388 61.300 0.051 0.000 1.269 20 I CB 1.088 39.084 38.000 -0.006 0.000 1.418 20 I HN 0.586 nan 8.210 nan 0.000 0.485 21 T N 4.245 118.863 114.554 0.108 0.000 2.870 21 T HA 0.462 4.812 4.350 -0.000 0.000 0.277 21 T C -0.386 174.352 174.700 0.064 0.000 1.000 21 T CA -0.414 61.787 62.100 0.169 0.000 0.982 21 T CB 0.856 69.918 68.868 0.322 0.000 1.249 21 T HN 0.472 nan 8.240 nan 0.000 0.589 22 H N 0.899 119.982 119.070 0.022 0.000 2.496 22 H HA 0.453 5.009 4.556 -0.000 0.000 0.342 22 H C 0.031 175.153 175.328 -0.344 0.000 1.170 22 H CA -0.493 55.497 56.048 -0.097 0.000 1.274 22 H CB 0.551 30.261 29.762 -0.086 0.000 1.538 22 H HN 0.462 nan 8.280 nan 0.000 0.542 23 N N 2.932 121.467 118.700 -0.275 0.000 2.452 23 N HA 0.072 4.812 4.740 -0.000 0.000 0.266 23 N C -2.406 172.801 175.510 -0.505 0.000 1.175 23 N CA -1.193 51.527 53.050 -0.551 0.000 0.945 23 N CB 0.403 38.768 38.487 -0.204 0.000 1.063 23 N HN 0.356 nan 8.380 nan 0.000 0.472 24 P HA 0.190 nan 4.420 nan 0.000 0.276 24 P C -0.780 176.241 177.300 -0.465 0.000 1.261 24 P CA -0.428 62.211 63.100 -0.767 0.000 0.800 24 P CB 0.561 31.437 31.700 -1.374 0.000 1.066 25 T N -3.229 111.138 114.554 -0.313 0.000 2.902 25 T HA 0.242 4.591 4.350 -0.000 0.000 0.283 25 T C 0.933 175.533 174.700 -0.166 0.000 1.009 25 T CA -0.758 61.237 62.100 -0.174 0.000 1.051 25 T CB 0.201 69.002 68.868 -0.112 0.000 0.999 25 T HN 0.365 nan 8.240 nan 0.000 0.474 26 N N 0.560 119.214 118.700 -0.077 0.000 2.666 26 N HA -0.002 4.738 4.740 -0.000 0.000 0.194 26 N C 1.344 176.832 175.510 -0.037 0.000 1.220 26 N CA 0.379 53.408 53.050 -0.036 0.000 0.928 26 N CB -0.136 38.366 38.487 0.025 0.000 0.997 26 N HN 0.756 nan 8.380 nan 0.000 0.447 27 A N -0.924 121.862 122.820 -0.056 0.000 1.997 27 A HA 0.016 4.336 4.320 -0.000 0.000 0.198 27 A C 1.843 179.402 177.584 -0.041 0.000 1.449 27 A CA 0.432 52.447 52.037 -0.037 0.000 0.908 27 A CB -0.393 18.588 19.000 -0.031 0.000 0.984 27 A HN 0.368 nan 8.150 nan 0.000 0.487 28 T N -1.492 113.022 114.554 -0.067 0.000 3.252 28 T HA 0.091 4.440 4.350 -0.000 0.000 0.250 28 T C 1.418 176.094 174.700 -0.039 0.000 1.123 28 T CA 0.770 62.840 62.100 -0.051 0.000 1.006 28 T CB -0.265 68.561 68.868 -0.070 0.000 0.992 28 T HN 0.087 nan 8.240 nan 0.000 0.547 29 L N 1.985 123.168 121.223 -0.066 0.000 2.083 29 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 29 L C 2.146 179.059 176.870 0.072 0.000 1.083 29 L CA 1.578 56.394 54.840 -0.041 0.000 0.752 29 L CB -0.833 41.181 42.059 -0.074 0.000 0.899 29 L HN 0.261 nan 8.230 nan 0.000 0.433 30 N N -0.192 118.532 118.700 0.041 0.000 2.120 30 N HA -0.186 4.553 4.740 -0.000 0.000 0.188 30 N C 1.728 177.268 175.510 0.050 0.000 1.024 30 N CA 1.403 54.479 53.050 0.043 0.000 0.852 30 N CB -0.122 38.379 38.487 0.024 0.000 1.003 30 N HN 0.472 nan 8.380 nan 0.000 0.424 31 K N -0.015 120.418 120.400 0.055 0.000 2.103 31 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 31 K C 1.873 178.529 176.600 0.094 0.000 1.052 31 K CA 0.508 56.827 56.287 0.054 0.000 0.945 31 K CB -0.229 32.297 32.500 0.043 0.000 0.722 31 K HN 0.053 nan 8.250 nan 0.000 0.443 32 F N 2.270 122.192 119.950 -0.046 0.000 2.095 32 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 32 F C 1.869 177.664 175.800 -0.008 0.000 1.104 32 F CA 1.317 59.289 58.000 -0.046 0.000 1.232 32 F CB -0.253 38.671 39.000 -0.127 0.000 0.987 32 F HN -0.123 nan 8.300 nan 0.000 0.475 33 I N 0.228 120.799 120.570 0.002 0.000 2.179 33 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 33 I C 2.530 178.599 176.117 -0.081 0.000 1.088 33 I CA 1.919 63.173 61.300 -0.076 0.000 1.357 33 I CB -0.764 37.251 38.000 0.025 0.000 1.051 33 I HN 0.275 nan 8.210 nan 0.000 0.409 34 E N 1.119 121.298 120.200 -0.035 0.000 2.070 34 E HA -0.278 4.071 4.350 -0.000 0.000 0.197 34 E C 2.039 178.607 176.600 -0.054 0.000 1.004 34 E CA 1.523 57.903 56.400 -0.034 0.000 0.805 34 E CB 0.072 29.762 29.700 -0.017 0.000 0.744 34 E HN 0.378 nan 8.360 nan 0.000 0.451 35 E N 0.666 120.834 120.200 -0.054 0.000 2.047 35 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 35 E C 2.397 179.007 176.600 0.017 0.000 0.987 35 E CA 0.760 57.143 56.400 -0.029 0.000 0.799 35 E CB -0.373 29.355 29.700 0.047 0.000 0.752 35 E HN 0.403 nan 8.360 nan 0.000 0.449 36 L N 0.883 122.052 121.223 -0.089 0.000 2.013 36 L HA -0.245 4.094 4.340 -0.000 0.000 0.212 36 L C 2.541 179.420 176.870 0.014 0.000 1.073 36 L CA 1.511 56.313 54.840 -0.064 0.000 0.753 36 L CB -0.452 41.442 42.059 -0.274 0.000 0.890 36 L HN 0.100 nan 8.230 nan 0.000 0.432 37 K N 0.139 120.521 120.400 -0.030 0.000 2.063 37 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 37 K C 2.120 178.710 176.600 -0.018 0.000 1.048 37 K CA 1.478 57.757 56.287 -0.015 0.000 0.928 37 K CB -0.107 32.379 32.500 -0.024 0.000 0.713 37 K HN 0.304 nan 8.250 nan 0.000 0.442 38 K N -0.347 120.016 120.400 -0.062 0.000 2.148 38 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 38 K C 1.664 178.176 176.600 -0.146 0.000 1.050 38 K CA 1.143 57.350 56.287 -0.132 0.000 0.942 38 K CB -0.047 32.319 32.500 -0.223 0.000 0.724 38 K HN 0.160 nan 8.250 nan 0.000 0.446 39 Y N 0.222 120.509 120.300 -0.020 0.000 2.546 39 Y HA 0.060 4.610 4.550 -0.000 0.000 0.287 39 Y C 1.418 177.323 175.900 0.009 0.000 1.158 39 Y CA 0.659 58.758 58.100 -0.002 0.000 1.307 39 Y CB 0.280 38.740 38.460 0.000 0.000 1.036 39 Y HN 0.253 nan 8.280 nan 0.000 0.532 40 G N 0.645 109.517 108.800 0.120 0.000 2.160 40 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.251 40 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.251 40 G C 0.118 175.067 174.900 0.082 0.000 1.008 40 G CA 0.212 45.361 45.100 0.082 0.000 0.724 40 G HN 0.477 nan 8.290 nan 0.000 0.514 41 V N -1.161 118.805 119.914 0.087 0.000 2.614 41 V HA 0.807 4.927 4.120 -0.000 0.000 0.291 41 V C 0.998 177.111 176.094 0.032 0.000 1.049 41 V CA 0.970 63.307 62.300 0.061 0.000 1.038 41 V CB 1.347 33.203 31.823 0.055 0.000 0.980 41 V HN 0.957 nan 8.190 nan 0.000 0.481 42 T N 0.372 114.938 114.554 0.019 0.000 3.043 42 T HA 0.342 4.692 4.350 -0.000 0.000 0.272 42 T C 0.497 175.216 174.700 0.032 0.000 0.990 42 T CA 0.289 62.400 62.100 0.017 0.000 0.897 42 T CB -0.082 68.784 68.868 -0.003 0.000 1.111 42 T HN 0.820 nan 8.240 nan 0.000 0.529 43 T N 1.826 116.397 114.554 0.027 0.000 2.993 43 T HA 0.643 4.993 4.350 -0.000 0.000 0.312 43 T C -1.253 173.470 174.700 0.039 0.000 1.115 43 T CA -0.574 61.544 62.100 0.029 0.000 1.027 43 T CB 1.958 70.826 68.868 -0.000 0.000 1.116 43 T HN 0.216 nan 8.240 nan 0.000 0.464 44 I N 2.187 122.759 120.570 0.004 0.000 2.498 44 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 44 I C -0.799 175.244 176.117 -0.123 0.000 1.032 44 I CA -1.142 60.175 61.300 0.028 0.000 1.073 44 I CB 2.150 40.230 38.000 0.133 0.000 1.251 44 I HN 0.282 nan 8.210 nan 0.000 0.426 45 V N 6.619 126.452 119.914 -0.134 0.000 2.357 45 V HA 0.425 4.545 4.120 -0.000 0.000 0.284 45 V C -0.003 175.879 176.094 -0.353 0.000 1.018 45 V CA -0.692 61.428 62.300 -0.299 0.000 0.841 45 V CB 1.441 33.147 31.823 -0.196 0.000 0.991 45 V HN 0.635 nan 8.190 nan 0.000 0.437 46 R N 3.282 123.534 120.500 -0.412 0.000 2.207 46 R HA 0.335 4.675 4.340 -0.000 0.000 0.334 46 R C 0.686 176.809 176.300 -0.294 0.000 1.013 46 R CA -0.326 55.489 56.100 -0.475 0.000 0.858 46 R CB 1.611 31.662 30.300 -0.415 0.000 1.094 46 R HN 0.711 nan 8.270 nan 0.000 0.457 47 V N -1.267 118.461 119.914 -0.309 0.000 3.647 47 V HA 0.167 4.287 4.120 -0.000 0.000 0.279 47 V C 0.575 176.404 176.094 -0.443 0.000 1.314 47 V CA 0.145 62.220 62.300 -0.375 0.000 1.125 47 V CB -0.303 31.181 31.823 -0.565 0.000 0.907 47 V HN 0.609 nan 8.190 nan 0.000 0.434 48 c N -0.516 117.917 118.600 -0.279 0.000 3.459 48 c HA 0.483 5.053 4.570 -0.000 0.000 0.358 48 c C 0.479 174.496 174.090 -0.123 0.000 2.992 48 c CA -0.705 55.502 56.329 -0.204 0.000 1.568 48 c CB 1.372 43.785 42.510 -0.161 0.000 3.388 48 c HN 0.612 nan 8.230 nan 0.000 0.515 49 E N 0.864 121.016 120.200 -0.080 0.000 2.442 49 E HA 0.315 4.665 4.350 -0.000 0.000 0.262 49 E C -0.452 176.110 176.600 -0.062 0.000 1.004 49 E CA 0.074 56.438 56.400 -0.059 0.000 0.928 49 E CB 0.480 30.157 29.700 -0.038 0.000 0.937 49 E HN 0.696 nan 8.360 nan 0.000 0.446 50 A N 3.750 126.516 122.820 -0.090 0.000 2.294 50 A HA 0.217 4.537 4.320 -0.000 0.000 0.316 50 A C 0.574 178.082 177.584 -0.128 0.000 1.359 50 A CA -0.165 51.779 52.037 -0.156 0.000 0.956 50 A CB 0.303 19.197 19.000 -0.177 0.000 1.155 50 A HN 0.740 nan 8.150 nan 0.000 0.544 51 T N -0.913 113.583 114.554 -0.096 0.000 3.054 51 T HA 0.346 4.696 4.350 -0.000 0.000 0.255 51 T C 0.099 174.843 174.700 0.072 0.000 1.035 51 T CA 0.389 62.490 62.100 0.002 0.000 0.941 51 T CB -0.657 68.247 68.868 0.060 0.000 1.026 51 T HN 0.776 nan 8.240 nan 0.000 0.533 52 Y N -0.952 119.335 120.300 -0.021 0.000 2.581 52 Y HA 0.766 5.316 4.550 -0.000 0.000 0.345 52 Y C -0.934 174.966 175.900 -0.001 0.000 1.036 52 Y CA -2.267 55.821 58.100 -0.021 0.000 1.042 52 Y CB 0.719 39.151 38.460 -0.046 0.000 1.289 52 Y HN -0.127 nan 8.280 nan 0.000 0.471 53 D N 0.980 121.486 120.400 0.176 0.000 2.351 53 D HA 0.141 4.781 4.640 -0.000 0.000 0.251 53 D C 0.963 177.377 176.300 0.190 0.000 1.137 53 D CA 0.360 54.422 54.000 0.104 0.000 0.879 53 D CB 1.501 42.352 40.800 0.085 0.000 1.181 53 D HN 0.780 nan 8.370 nan 0.000 0.448 54 T N -0.763 113.851 114.554 0.100 0.000 3.107 54 T HA -0.055 4.295 4.350 -0.000 0.000 0.249 54 T C 1.756 176.527 174.700 0.118 0.000 1.096 54 T CA 0.677 62.863 62.100 0.143 0.000 1.012 54 T CB -0.476 68.419 68.868 0.046 0.000 0.977 54 T HN 0.464 nan 8.240 nan 0.000 0.527 55 T N 1.451 116.059 114.554 0.090 0.000 2.665 55 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 55 T C 1.734 176.482 174.700 0.080 0.000 1.035 55 T CA 1.296 63.440 62.100 0.074 0.000 1.151 55 T CB -0.838 68.064 68.868 0.058 0.000 0.862 55 T HN 0.260 nan 8.240 nan 0.000 0.438 56 L N 1.029 122.306 121.223 0.090 0.000 2.141 56 L HA 0.132 4.472 4.340 -0.000 0.000 0.209 56 L C 2.663 179.589 176.870 0.093 0.000 1.094 56 L CA 1.100 55.989 54.840 0.081 0.000 0.763 56 L CB -0.630 41.475 42.059 0.077 0.000 0.908 56 L HN 0.238 nan 8.230 nan 0.000 0.437 57 V N -0.514 119.478 119.914 0.130 0.000 2.307 57 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 57 V C 2.518 178.678 176.094 0.110 0.000 1.045 57 V CA 1.648 64.033 62.300 0.141 0.000 1.024 57 V CB -0.639 31.319 31.823 0.225 0.000 0.651 57 V HN 0.418 nan 8.190 nan 0.000 0.449 58 E N 0.297 120.563 120.200 0.110 0.000 2.153 58 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 58 E C 2.183 178.831 176.600 0.079 0.000 0.988 58 E CA 1.072 57.535 56.400 0.106 0.000 0.811 58 E CB -0.216 29.550 29.700 0.111 0.000 0.746 58 E HN 0.583 nan 8.360 nan 0.000 0.466 59 K N 1.053 121.494 120.400 0.068 0.000 2.097 59 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 59 K C 1.380 178.006 176.600 0.043 0.000 1.049 59 K CA 0.983 57.300 56.287 0.050 0.000 0.933 59 K CB 0.210 32.738 32.500 0.046 0.000 0.717 59 K HN -0.096 nan 8.250 nan 0.000 0.442 60 E N -0.319 119.910 120.200 0.047 0.000 2.512 60 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 60 E C 0.780 177.400 176.600 0.034 0.000 1.083 60 E CA 0.771 57.193 56.400 0.036 0.000 0.873 60 E CB 0.350 30.071 29.700 0.035 0.000 0.897 60 E HN 0.616 nan 8.360 nan 0.000 0.514 61 G N 1.348 110.173 108.800 0.043 0.000 2.132 61 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.234 61 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.234 61 G C 0.096 175.028 174.900 0.053 0.000 0.989 61 G CA -0.162 44.962 45.100 0.039 0.000 0.676 61 G HN 0.169 nan 8.290 nan 0.000 0.522 62 I N 1.312 121.925 120.570 0.072 0.000 2.328 62 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 62 I C 0.384 176.579 176.117 0.130 0.000 1.012 62 I CA -1.595 59.755 61.300 0.084 0.000 1.195 62 I CB 0.806 38.847 38.000 0.069 0.000 1.350 62 I HN 0.199 nan 8.210 nan 0.000 0.464 63 H N 6.152 125.229 119.070 0.012 0.000 2.646 63 H HA 0.453 5.009 4.556 -0.001 0.000 0.325 63 H C -0.933 174.390 175.328 -0.008 0.000 1.075 63 H CA -0.124 55.925 56.048 0.002 0.000 1.421 63 H CB 1.066 30.820 29.762 -0.013 0.000 1.461 63 H HN 0.293 nan 8.280 nan 0.000 0.525 64 V N 7.591 127.264 119.914 -0.402 0.000 2.398 64 V HA 0.252 4.372 4.120 -0.000 0.000 0.286 64 V C -0.065 175.690 176.094 -0.564 0.000 1.026 64 V CA -0.738 61.357 62.300 -0.342 0.000 0.868 64 V CB 1.193 32.931 31.823 -0.141 0.000 0.982 64 V HN 0.614 nan 8.190 nan 0.000 0.443 65 L N 4.179 125.088 121.223 -0.523 0.000 2.322 65 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 65 L C -0.700 175.842 176.870 -0.548 0.000 1.014 65 L CA -0.576 53.896 54.840 -0.614 0.000 0.815 65 L CB 1.878 43.359 42.059 -0.963 0.000 1.247 65 L HN 0.517 nan 8.230 nan 0.000 0.421 66 D N 3.299 123.512 120.400 -0.311 0.000 2.443 66 D HA 0.229 4.869 4.640 -0.000 0.000 0.221 66 D C -0.966 175.426 176.300 0.153 0.000 1.097 66 D CA -0.064 53.853 54.000 -0.138 0.000 0.865 66 D CB 0.928 41.682 40.800 -0.077 0.000 1.034 66 D HN 0.279 nan 8.370 nan 0.000 0.511 67 W N 4.642 125.916 121.300 -0.042 0.000 2.165 67 W HA 0.246 4.906 4.660 -0.000 0.000 0.288 67 W C -2.319 174.192 176.519 -0.012 0.000 0.900 67 W CA -2.514 54.838 57.345 0.012 0.000 1.914 67 W CB 0.052 29.557 29.460 0.075 0.000 2.091 67 W HN 0.143 nan 8.180 nan 0.000 0.399 68 P HA 0.253 nan 4.420 nan 0.000 0.271 68 P C -0.643 176.704 177.300 0.080 0.000 1.216 68 P CA 0.394 63.483 63.100 -0.018 0.000 0.771 68 P CB 1.112 32.795 31.700 -0.029 0.000 0.864 73 A N 1.770 124.635 122.820 0.076 0.000 2.386 73 A HA 0.686 5.006 4.320 -0.000 0.000 0.248 73 A C -1.747 175.743 177.584 -0.156 0.000 1.082 73 A CA -0.799 51.224 52.037 -0.023 0.000 0.789 73 A CB 0.015 19.006 19.000 -0.016 0.000 1.025 73 A HN 0.164 nan 8.150 nan 0.000 0.490 74 P HA 0.284 nan 4.420 nan 0.000 0.274 74 P C -2.716 174.236 177.300 -0.579 0.000 1.231 74 P CA -1.178 61.378 63.100 -0.906 0.000 0.790 74 P CB -0.383 30.742 31.700 -0.959 0.000 0.951 75 P HA 0.014 nan 4.420 nan 0.000 0.265 75 P C 0.387 177.485 177.300 -0.336 0.000 1.193 75 P CA 0.227 62.896 63.100 -0.717 0.000 0.765 75 P CB 0.113 31.238 31.700 -0.959 0.000 0.823 76 S N 2.318 117.901 115.700 -0.194 0.000 2.584 76 S HA 0.067 4.537 4.470 -0.000 0.000 0.270 76 S C 1.234 175.772 174.600 -0.104 0.000 1.346 76 S CA -0.385 57.742 58.200 -0.122 0.000 1.018 76 S CB 0.290 63.441 63.200 -0.081 0.000 0.899 76 S HN 0.341 nan 8.310 nan 0.000 0.542 77 N N 0.997 119.657 118.700 -0.068 0.000 2.205 77 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 77 N C 1.720 177.202 175.510 -0.047 0.000 1.015 77 N CA 1.548 54.577 53.050 -0.035 0.000 0.862 77 N CB -0.496 37.974 38.487 -0.028 0.000 0.986 77 N HN 0.797 nan 8.380 nan 0.000 0.429 78 Q N 1.060 120.815 119.800 -0.076 0.000 2.119 78 Q HA 0.079 4.419 4.340 -0.000 0.000 0.201 78 Q C 2.019 177.915 176.000 -0.172 0.000 0.972 78 Q CA 0.935 56.673 55.803 -0.107 0.000 0.847 78 Q CB -0.167 28.503 28.738 -0.113 0.000 0.903 78 Q HN 0.373 nan 8.270 nan 0.000 0.433 79 I N -0.699 119.762 120.570 -0.181 0.000 2.226 79 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 79 I C 1.957 178.014 176.117 -0.100 0.000 1.100 79 I CA 0.862 62.019 61.300 -0.239 0.000 1.374 79 I CB -0.252 37.676 38.000 -0.121 0.000 1.057 79 I HN 0.080 nan 8.210 nan 0.000 0.413 80 V N 0.743 120.642 119.914 -0.025 0.000 2.295 80 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 80 V C 2.087 178.281 176.094 0.166 0.000 1.049 80 V CA 2.011 64.380 62.300 0.116 0.000 1.024 80 V CB -0.702 31.199 31.823 0.130 0.000 0.648 80 V HN 0.399 nan 8.190 nan 0.000 0.447 81 D N 0.043 120.479 120.400 0.060 0.000 2.117 81 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 81 D C 1.945 178.262 176.300 0.029 0.000 0.987 81 D CA 1.454 55.481 54.000 0.045 0.000 0.829 81 D CB -0.370 40.428 40.800 -0.004 0.000 0.961 81 D HN 0.415 nan 8.370 nan 0.000 0.460 82 D N -0.199 120.152 120.400 -0.081 0.000 2.144 82 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 82 D C 1.863 178.247 176.300 0.140 0.000 0.984 82 D CA 0.411 54.322 54.000 -0.149 0.000 0.834 82 D CB -0.423 39.970 40.800 -0.678 0.000 0.955 82 D HN 0.417 nan 8.370 nan 0.000 0.465 83 W N 0.933 122.259 121.300 0.043 0.000 2.355 83 W HA -0.200 4.459 4.660 -0.001 0.000 0.309 83 W C 1.346 178.034 176.519 0.281 0.000 1.206 83 W CA 0.431 58.001 57.345 0.375 0.000 1.284 83 W CB -0.207 29.439 29.460 0.310 0.000 1.145 83 W HN -0.064 nan 8.180 nan 0.000 0.502 84 L N 1.435 122.740 121.223 0.137 0.000 2.131 84 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 84 L C 2.697 179.561 176.870 -0.010 0.000 1.092 84 L CA 1.858 56.700 54.840 0.003 0.000 0.759 84 L CB -1.501 40.633 42.059 0.124 0.000 0.903 84 L HN -0.108 nan 8.230 nan 0.000 0.435 85 S N -0.684 115.039 115.700 0.038 0.000 2.387 85 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 85 S C 1.855 176.463 174.600 0.014 0.000 1.026 85 S CA 0.850 59.066 58.200 0.028 0.000 0.972 85 S CB -0.264 62.965 63.200 0.048 0.000 0.814 85 S HN 0.334 nan 8.310 nan 0.000 0.477 86 L N 1.868 123.118 121.223 0.047 0.000 2.027 86 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 86 L C 2.158 178.925 176.870 -0.172 0.000 1.074 86 L CA 1.553 56.393 54.840 0.000 0.000 0.745 86 L CB -0.714 41.423 42.059 0.130 0.000 0.898 86 L HN 0.102 nan 8.230 nan 0.000 0.433 87 V N 0.221 119.984 119.914 -0.251 0.000 2.287 87 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 87 V C 2.670 178.777 176.094 0.023 0.000 1.053 87 V CA 2.281 64.500 62.300 -0.135 0.000 1.027 87 V CB -0.804 30.978 31.823 -0.067 0.000 0.646 87 V HN 0.573 nan 8.190 nan 0.000 0.447 88 K N -0.028 120.364 120.400 -0.013 0.000 2.009 88 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 88 K C 2.237 178.818 176.600 -0.031 0.000 1.049 88 K CA 2.258 58.534 56.287 -0.019 0.000 0.929 88 K CB -0.251 32.220 32.500 -0.048 0.000 0.714 88 K HN 0.491 nan 8.250 nan 0.000 0.440 89 I N 0.342 120.879 120.570 -0.055 0.000 2.233 89 I HA -0.228 3.941 4.170 -0.000 0.000 0.243 89 I C 1.627 177.686 176.117 -0.096 0.000 1.093 89 I CA 1.175 62.440 61.300 -0.059 0.000 1.380 89 I CB -0.021 37.953 38.000 -0.043 0.000 1.067 89 I HN 0.135 nan 8.210 nan 0.000 0.413 90 K N 0.950 121.233 120.400 -0.196 0.000 2.026 90 K HA -0.152 4.167 4.320 -0.000 0.000 0.208 90 K C 1.916 178.339 176.600 -0.295 0.000 1.048 90 K CA 1.786 57.888 56.287 -0.308 0.000 0.929 90 K CB -0.935 31.252 32.500 -0.521 0.000 0.713 90 K HN 0.397 nan 8.250 nan 0.000 0.439 91 F N 0.828 120.744 119.950 -0.058 0.000 2.604 91 F HA -0.022 4.504 4.527 -0.000 0.000 0.298 91 F C 2.300 178.077 175.800 -0.038 0.000 1.131 91 F CA 0.479 58.446 58.000 -0.055 0.000 1.457 91 F CB 0.104 39.067 39.000 -0.061 0.000 1.095 91 F HN 0.005 nan 8.300 nan 0.000 0.574 92 R N -0.358 120.195 120.500 0.088 0.000 2.123 92 R HA -0.016 4.324 4.340 -0.000 0.000 0.209 92 R C 1.899 178.209 176.300 0.016 0.000 1.078 92 R CA 0.592 56.718 56.100 0.044 0.000 1.028 92 R CB -0.192 30.114 30.300 0.009 0.000 0.939 92 R HN 0.221 nan 8.270 nan 0.000 0.463 93 E N 1.163 121.358 120.200 -0.009 0.000 2.158 93 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 93 E C -0.263 176.329 176.600 -0.014 0.000 0.982 93 E CA 0.829 57.218 56.400 -0.018 0.000 0.823 93 E CB 0.456 30.135 29.700 -0.035 0.000 0.766 93 E HN 0.206 nan 8.360 nan 0.000 0.468 94 E N 1.145 121.336 120.200 -0.014 0.000 3.037 94 E HA 0.224 4.573 4.350 -0.000 0.000 0.220 94 E C -2.569 174.056 176.600 0.041 0.000 1.142 94 E CA -2.051 54.348 56.400 -0.002 0.000 0.888 94 E CB 1.593 31.275 29.700 -0.030 0.000 1.329 94 E HN 0.099 nan 8.360 nan 0.000 0.409 95 P HA -0.032 nan 4.420 nan 0.000 0.262 95 P C 0.883 178.229 177.300 0.076 0.000 1.182 95 P CA 0.915 64.060 63.100 0.074 0.000 0.761 95 P CB 0.677 32.404 31.700 0.045 0.000 0.795 96 G N 1.395 110.256 108.800 0.102 0.000 2.179 96 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 96 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 96 G C 0.500 175.467 174.900 0.111 0.000 0.977 96 G CA 0.017 45.168 45.100 0.084 0.000 0.641 96 G HN 0.844 nan 8.290 nan 0.000 0.533 97 C N -1.016 118.374 119.300 0.150 0.000 2.574 97 C HA 0.882 5.342 4.460 -0.000 0.000 0.335 97 C C 1.244 176.365 174.990 0.218 0.000 1.493 97 C CA -0.640 58.451 59.018 0.123 0.000 2.217 97 C CB 1.177 28.933 27.740 0.028 0.000 2.056 97 C HN 1.297 nan 8.230 nan 0.000 0.607 98 C N 0.902 120.289 119.300 0.146 0.000 2.698 98 C HA 0.751 5.211 4.460 -0.000 0.000 0.309 98 C C -0.701 174.353 174.990 0.106 0.000 1.186 98 C CA -0.590 58.538 59.018 0.182 0.000 1.474 98 C CB 0.225 28.055 27.740 0.150 0.000 2.020 98 C HN 0.881 nan 8.230 nan 0.000 0.474 99 I N 4.677 125.353 120.570 0.178 0.000 2.378 99 I HA 0.552 4.721 4.170 -0.000 0.000 0.291 99 I C 0.523 176.853 176.117 0.355 0.000 0.992 99 I CA -0.128 61.307 61.300 0.225 0.000 1.154 99 I CB 1.620 39.807 38.000 0.311 0.000 1.315 99 I HN 0.855 nan 8.210 nan 0.000 0.448 100 A N 6.633 129.599 122.820 0.244 0.000 2.312 100 A HA 0.845 5.165 4.320 -0.000 0.000 0.326 100 A C -0.676 177.043 177.584 0.226 0.000 1.172 100 A CA -0.437 51.737 52.037 0.228 0.000 0.821 100 A CB 1.223 20.318 19.000 0.159 0.000 1.166 100 A HN 0.461 nan 8.150 nan 0.000 0.493 101 V N 2.899 122.930 119.914 0.195 0.000 2.709 101 V HA 0.655 4.774 4.120 -0.000 0.000 0.308 101 V C -0.700 175.452 176.094 0.097 0.000 1.062 101 V CA -0.510 61.832 62.300 0.070 0.000 0.901 101 V CB 1.770 33.593 31.823 0.000 0.000 1.003 101 V HN 1.300 nan 8.190 nan 0.000 0.425 102 H N 1.125 120.198 119.070 0.005 0.000 3.037 102 H HA 0.782 5.337 4.556 -0.000 0.000 0.355 102 H C -0.449 174.831 175.328 -0.079 0.000 1.263 102 H CA -0.422 55.611 56.048 -0.026 0.000 1.129 102 H CB 1.174 30.964 29.762 0.047 0.000 1.861 102 H HN 0.691 nan 8.280 nan 0.000 0.546 103 c N 0.979 119.655 118.600 0.127 0.000 2.451 103 c HA 0.565 5.135 4.570 -0.000 0.000 0.102 103 c C 1.573 175.732 174.090 0.114 0.000 2.708 103 c CA 0.491 56.828 56.329 0.014 0.000 1.944 103 c CB 0.654 43.111 42.510 -0.088 0.000 2.859 103 c HN 0.752 nan 8.230 nan 0.000 0.331 104 V N 0.194 120.115 119.914 0.012 0.000 3.371 104 V HA 0.575 4.695 4.120 -0.000 0.000 0.246 104 V C 0.410 176.498 176.094 -0.010 0.000 1.303 104 V CA 0.970 63.278 62.300 0.013 0.000 1.156 104 V CB 0.816 32.634 31.823 -0.009 0.000 0.929 104 V HN 0.981 nan 8.190 nan 0.000 0.459 105 A N -0.250 122.558 122.820 -0.020 0.000 2.745 105 A HA 0.747 5.067 4.320 -0.000 0.000 0.301 105 A C 0.293 177.869 177.584 -0.014 0.000 1.188 105 A CA 0.345 52.378 52.037 -0.007 0.000 0.746 105 A CB 0.194 19.189 19.000 -0.007 0.000 1.207 105 A HN 1.689 nan 8.150 nan 0.000 0.432 106 G N 0.597 109.396 108.800 -0.001 0.000 2.728 106 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.294 106 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.294 106 G C 0.512 175.256 174.900 -0.260 0.000 1.342 106 G CA -0.465 44.587 45.100 -0.081 0.000 0.866 106 G HN 0.945 nan 8.290 nan 0.000 0.534 107 L N 1.352 122.392 121.223 -0.304 0.000 1.991 107 L HA -0.044 4.296 4.340 -0.000 0.000 0.221 107 L C 3.052 179.808 176.870 -0.190 0.000 1.079 107 L CA 3.776 58.451 54.840 -0.275 0.000 0.778 107 L CB -2.297 39.620 42.059 -0.237 0.000 0.893 107 L HN 2.569 nan 8.230 nan 0.000 0.437 108 G N -0.138 108.576 108.800 -0.144 0.000 2.622 108 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.307 108 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.307 108 G C 1.007 175.850 174.900 -0.095 0.000 1.226 108 G CA 0.732 45.772 45.100 -0.101 0.000 0.997 108 G HN 0.390 nan 8.290 nan 0.000 0.551 109 R N 1.220 121.678 120.500 -0.069 0.000 2.317 109 R HA 0.530 4.870 4.340 -0.000 0.000 0.208 109 R C 2.806 179.116 176.300 0.017 0.000 0.914 109 R CA 1.057 57.172 56.100 0.026 0.000 1.060 109 R CB -0.122 30.202 30.300 0.040 0.000 1.015 109 R HN 0.633 nan 8.270 nan 0.000 0.498 110 A N 2.490 125.255 122.820 -0.091 0.000 1.940 110 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 110 A C -0.469 177.053 177.584 -0.103 0.000 1.176 110 A CA 1.170 53.149 52.037 -0.097 0.000 0.631 110 A CB -0.986 17.956 19.000 -0.096 0.000 0.814 110 A HN 0.152 nan 8.150 nan 0.000 0.446 111 P HA 0.007 nan 4.420 nan 0.000 0.233 111 P C 1.408 178.734 177.300 0.044 0.000 1.167 111 P CA 0.427 63.417 63.100 -0.183 0.000 0.770 111 P CB 0.048 31.408 31.700 -0.567 0.000 0.837 112 V N -0.051 119.940 119.914 0.128 0.000 2.255 112 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 112 V C 2.376 178.454 176.094 -0.027 0.000 1.051 112 V CA 1.759 64.194 62.300 0.225 0.000 1.018 112 V CB -1.253 30.730 31.823 0.266 0.000 0.641 112 V HN 0.099 nan 8.190 nan 0.000 0.445 113 L N -0.292 120.803 121.223 -0.214 0.000 2.079 113 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 113 L C 2.476 179.130 176.870 -0.360 0.000 1.081 113 L CA 1.196 55.672 54.840 -0.608 0.000 0.752 113 L CB -0.668 40.624 42.059 -1.278 0.000 0.896 113 L HN 0.237 nan 8.230 nan 0.000 0.433 114 V N 0.056 119.816 119.914 -0.256 0.000 2.343 114 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 114 V C 2.768 178.852 176.094 -0.015 0.000 1.051 114 V CA 1.747 63.910 62.300 -0.227 0.000 1.036 114 V CB -0.903 30.808 31.823 -0.187 0.000 0.654 114 V HN 0.485 nan 8.190 nan 0.000 0.451 115 A N -0.179 122.684 122.820 0.072 0.000 1.902 115 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 115 A C 2.095 179.699 177.584 0.032 0.000 1.181 115 A CA 1.740 53.826 52.037 0.083 0.000 0.623 115 A CB -0.551 18.486 19.000 0.062 0.000 0.818 115 A HN 0.419 nan 8.150 nan 0.000 0.443 116 L N -0.487 120.725 121.223 -0.019 0.000 2.131 116 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 116 L C 2.908 179.920 176.870 0.236 0.000 1.092 116 L CA 1.798 56.622 54.840 -0.027 0.000 0.759 116 L CB -0.907 41.068 42.059 -0.140 0.000 0.903 116 L HN 0.408 nan 8.230 nan 0.000 0.435 117 A N -1.106 121.927 122.820 0.354 0.000 1.929 117 A HA -0.091 4.228 4.320 -0.000 0.000 0.216 117 A C 2.282 180.065 177.584 0.331 0.000 1.176 117 A CA 1.149 53.434 52.037 0.412 0.000 0.628 117 A CB -0.557 18.715 19.000 0.455 0.000 0.816 117 A HN 0.365 nan 8.150 nan 0.000 0.444 118 L N -0.580 120.778 121.223 0.223 0.000 2.056 118 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 118 L C 2.438 179.364 176.870 0.092 0.000 1.078 118 L CA 1.138 56.047 54.840 0.116 0.000 0.749 118 L CB -0.534 41.512 42.059 -0.021 0.000 0.901 118 L HN 0.364 nan 8.230 nan 0.000 0.433 119 I N -0.363 120.285 120.570 0.129 0.000 2.226 119 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 119 I C 2.514 178.760 176.117 0.215 0.000 1.100 119 I CA 1.030 62.428 61.300 0.164 0.000 1.374 119 I CB -0.297 37.853 38.000 0.250 0.000 1.057 119 I HN 0.264 nan 8.210 nan 0.000 0.413 120 E N 0.808 121.175 120.200 0.277 0.000 2.204 120 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 120 E C 2.176 178.979 176.600 0.339 0.000 0.990 120 E CA 1.245 57.828 56.400 0.305 0.000 0.821 120 E CB -0.522 29.380 29.700 0.337 0.000 0.750 120 E HN 0.549 nan 8.360 nan 0.000 0.477 121 G N 0.340 109.307 108.800 0.278 0.000 2.848 121 G HA2 0.247 4.206 3.960 -0.000 0.000 0.208 121 G HA3 0.247 4.206 3.960 -0.000 0.000 0.208 121 G C 0.675 175.611 174.900 0.061 0.000 1.152 121 G CA 0.572 45.696 45.100 0.039 0.000 0.789 121 G HN 0.506 nan 8.290 nan 0.000 0.531 125 Y N 0.643 120.929 120.300 -0.025 0.000 2.207 125 Y HA -0.186 4.364 4.550 -0.000 0.000 0.287 125 Y C 1.356 177.185 175.900 -0.117 0.000 1.156 125 Y CA 1.831 59.887 58.100 -0.074 0.000 1.182 125 Y CB -0.238 38.180 38.460 -0.070 0.000 0.979 125 Y HN 0.648 nan 8.280 nan 0.000 0.521 126 E N 0.817 120.440 120.200 -0.961 0.000 2.077 126 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 126 E C 1.710 178.112 176.600 -0.329 0.000 0.989 126 E CA 1.606 57.557 56.400 -0.748 0.000 0.800 126 E CB -0.262 29.060 29.700 -0.631 0.000 0.746 126 E HN 0.596 nan 8.360 nan 0.000 0.452 127 D N 0.481 120.737 120.400 -0.241 0.000 2.097 127 D HA -0.142 4.497 4.640 -0.000 0.000 0.195 127 D C 1.932 178.168 176.300 -0.107 0.000 0.989 127 D CA 1.478 55.386 54.000 -0.153 0.000 0.827 127 D CB -0.514 40.183 40.800 -0.172 0.000 0.966 127 D HN 0.215 nan 8.370 nan 0.000 0.456 128 A N 0.917 123.666 122.820 -0.120 0.000 1.883 128 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 128 A C 2.575 180.182 177.584 0.038 0.000 1.186 128 A CA 1.504 53.514 52.037 -0.045 0.000 0.624 128 A CB -0.901 18.075 19.000 -0.040 0.000 0.822 128 A HN 0.149 nan 8.150 nan 0.000 0.444 129 V N 0.133 119.998 119.914 -0.083 0.000 2.287 129 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 129 V C 2.772 178.916 176.094 0.084 0.000 1.053 129 V CA 2.144 64.404 62.300 -0.067 0.000 1.027 129 V CB -0.754 30.933 31.823 -0.226 0.000 0.646 129 V HN 0.575 nan 8.190 nan 0.000 0.447 130 Q N -1.241 118.576 119.800 0.029 0.000 2.079 130 Q HA -0.175 4.164 4.340 -0.000 0.000 0.200 130 Q C 2.145 178.216 176.000 0.118 0.000 0.974 130 Q CA 1.613 57.449 55.803 0.055 0.000 0.840 130 Q CB -0.514 28.235 28.738 0.018 0.000 0.898 130 Q HN 0.631 nan 8.270 nan 0.000 0.430 131 F N 1.284 121.213 119.950 -0.034 0.000 2.161 131 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 131 F C 1.986 177.799 175.800 0.022 0.000 1.089 131 F CA 0.888 58.870 58.000 -0.030 0.000 1.282 131 F CB 0.003 38.950 39.000 -0.088 0.000 1.010 131 F HN -0.006 nan 8.300 nan 0.000 0.485 132 I N -0.287 120.396 120.570 0.189 0.000 2.333 132 I HA -0.160 4.009 4.170 -0.000 0.000 0.246 132 I C 2.351 178.500 176.117 0.054 0.000 1.106 132 I CA 1.086 62.464 61.300 0.130 0.000 1.411 132 I CB -1.218 36.957 38.000 0.292 0.000 1.082 132 I HN 0.104 nan 8.210 nan 0.000 0.420 133 R N 0.588 121.146 120.500 0.097 0.000 2.152 133 R HA -0.218 4.122 4.340 -0.000 0.000 0.232 133 R C 2.140 178.439 176.300 -0.001 0.000 1.117 133 R CA 1.051 57.183 56.100 0.053 0.000 0.981 133 R CB -0.277 30.072 30.300 0.081 0.000 0.870 133 R HN 0.331 nan 8.270 nan 0.000 0.451 134 Q N 1.159 120.939 119.800 -0.032 0.000 2.234 134 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 134 Q C 1.224 177.175 176.000 -0.081 0.000 0.980 134 Q CA 1.708 57.470 55.803 -0.068 0.000 0.869 134 Q CB 0.201 28.862 28.738 -0.128 0.000 0.912 134 Q HN -0.012 nan 8.270 nan 0.000 0.436 135 K N -0.863 119.484 120.400 -0.089 0.000 2.214 135 K HA 0.207 4.527 4.320 -0.000 0.000 0.201 135 K C 0.031 176.607 176.600 -0.039 0.000 1.049 135 K CA 0.492 56.736 56.287 -0.073 0.000 0.978 135 K CB 0.611 33.058 32.500 -0.089 0.000 0.842 135 K HN -0.068 nan 8.250 nan 0.000 0.474 136 R N 0.951 121.430 120.500 -0.035 0.000 2.472 136 R HA 0.167 4.507 4.340 -0.000 0.000 0.294 136 R C 0.693 176.980 176.300 -0.022 0.000 1.243 136 R CA -0.325 55.756 56.100 -0.031 0.000 1.023 136 R CB 0.270 30.535 30.300 -0.059 0.000 1.157 136 R HN 0.098 nan 8.270 nan 0.000 0.530 137 R N 1.982 122.476 120.500 -0.010 0.000 2.134 137 R HA -0.135 4.205 4.340 -0.000 0.000 0.248 137 R C 0.897 177.200 176.300 0.005 0.000 1.143 137 R CA 2.131 58.232 56.100 0.001 0.000 0.957 137 R CB -0.660 29.641 30.300 0.001 0.000 0.867 137 R HN 0.555 nan 8.270 nan 0.000 0.441 138 G N 0.738 109.532 108.800 -0.009 0.000 3.124 138 G HA2 0.314 4.274 3.960 -0.000 0.000 0.212 138 G HA3 0.314 4.274 3.960 -0.000 0.000 0.212 138 G C 0.296 175.172 174.900 -0.040 0.000 1.181 138 G CA 0.097 45.190 45.100 -0.012 0.000 0.803 138 G HN 0.627 nan 8.290 nan 0.000 0.529 139 A N 0.198 122.975 122.820 -0.072 0.000 2.511 139 A HA 0.589 4.909 4.320 -0.000 0.000 0.242 139 A C -0.045 177.480 177.584 -0.097 0.000 1.069 139 A CA -0.157 51.738 52.037 -0.236 0.000 0.763 139 A CB -0.425 18.371 19.000 -0.341 0.000 1.001 139 A HN 0.878 nan 8.150 nan 0.000 0.498 140 F N -0.173 119.760 119.950 -0.029 0.000 2.132 140 F HA -0.208 4.319 4.527 -0.001 0.000 0.497 140 F C 0.558 176.336 175.800 -0.037 0.000 1.263 140 F CA 0.781 58.755 58.000 -0.044 0.000 1.599 140 F CB -1.095 37.875 39.000 -0.050 0.000 2.555 140 F HN 1.003 nan 8.300 nan 0.000 0.725 141 N N 0.534 119.315 118.700 0.136 0.000 2.491 141 N HA 0.581 5.320 4.740 -0.000 0.000 0.279 141 N C 0.791 176.332 175.510 0.053 0.000 1.236 141 N CA -0.273 52.821 53.050 0.073 0.000 0.982 141 N CB 0.544 39.060 38.487 0.048 0.000 1.194 141 N HN 0.438 nan 8.380 nan 0.000 0.582 142 S N -0.532 115.188 115.700 0.034 0.000 2.370 142 S HA -0.288 4.182 4.470 -0.000 0.000 0.226 142 S C 1.418 176.015 174.600 -0.005 0.000 1.033 142 S CA 1.377 59.587 58.200 0.016 0.000 1.011 142 S CB -0.757 62.455 63.200 0.020 0.000 0.852 142 S HN 0.776 nan 8.310 nan 0.000 0.457 143 K N 1.244 121.654 120.400 0.015 0.000 2.148 143 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 143 K C 2.199 178.767 176.600 -0.054 0.000 1.050 143 K CA 1.360 57.668 56.287 0.035 0.000 0.942 143 K CB -0.369 32.187 32.500 0.094 0.000 0.724 143 K HN 0.461 nan 8.250 nan 0.000 0.446 144 Q N 0.998 120.700 119.800 -0.163 0.000 2.096 144 Q HA 0.072 4.412 4.340 -0.000 0.000 0.197 144 Q C 2.251 177.857 176.000 -0.656 0.000 0.964 144 Q CA 0.942 56.375 55.803 -0.616 0.000 0.838 144 Q CB -0.081 28.546 28.738 -0.184 0.000 0.906 144 Q HN 0.262 nan 8.270 nan 0.000 0.444 145 L N 0.447 121.495 121.223 -0.292 0.000 2.131 145 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 145 L C 2.248 178.953 176.870 -0.276 0.000 1.092 145 L CA 0.468 55.164 54.840 -0.239 0.000 0.759 145 L CB -0.346 41.679 42.059 -0.057 0.000 0.903 145 L HN 0.333 nan 8.230 nan 0.000 0.435 146 L N -0.001 121.095 121.223 -0.212 0.000 2.027 146 L HA -0.224 4.116 4.340 -0.000 0.000 0.206 146 L C 2.666 179.459 176.870 -0.127 0.000 1.074 146 L CA 2.188 56.947 54.840 -0.135 0.000 0.745 146 L CB -0.851 41.188 42.059 -0.034 0.000 0.898 146 L HN 0.411 nan 8.230 nan 0.000 0.433 147 Y N -2.398 117.830 120.300 -0.121 0.000 2.457 147 Y HA -0.004 4.546 4.550 -0.000 0.000 0.292 147 Y C 2.282 178.079 175.900 -0.171 0.000 1.125 147 Y CA 0.341 58.370 58.100 -0.119 0.000 1.254 147 Y CB -0.743 37.673 38.460 -0.074 0.000 1.012 147 Y HN -0.013 nan 8.280 nan 0.000 0.555 148 L N 0.910 121.944 121.223 -0.313 0.000 2.141 148 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 148 L C 2.689 179.195 176.870 -0.607 0.000 1.094 148 L CA 1.670 56.306 54.840 -0.340 0.000 0.763 148 L CB -0.405 41.386 42.059 -0.447 0.000 0.908 148 L HN 0.386 nan 8.230 nan 0.000 0.437 149 E N 0.491 120.141 120.200 -0.917 0.000 2.150 149 E HA -0.230 4.119 4.350 -0.000 0.000 0.193 149 E C 1.612 178.006 176.600 -0.344 0.000 0.985 149 E CA 1.073 56.866 56.400 -1.012 0.000 0.814 149 E CB 0.296 29.613 29.700 -0.637 0.000 0.752 149 E HN 0.184 nan 8.360 nan 0.000 0.466 150 K N -0.395 119.903 120.400 -0.169 0.000 2.393 150 K HA 0.032 4.352 4.320 -0.000 0.000 0.193 150 K C -0.261 176.344 176.600 0.008 0.000 1.026 150 K CA -0.129 56.127 56.287 -0.051 0.000 1.064 150 K CB -0.167 32.324 32.500 -0.014 0.000 0.833 150 K HN 0.139 nan 8.250 nan 0.000 0.521 151 Y N 2.236 122.484 120.300 -0.088 0.000 2.632 151 Y HA -0.016 4.534 4.550 -0.000 0.000 0.329 151 Y C -0.396 175.491 175.900 -0.022 0.000 1.174 151 Y CA -0.075 58.002 58.100 -0.038 0.000 1.469 151 Y CB 0.380 38.828 38.460 -0.019 0.000 1.242 151 Y HN -0.110 nan 8.280 nan 0.000 0.540 152 R N 8.401 128.509 120.500 -0.653 0.000 2.247 152 R HA 0.285 4.625 4.340 -0.000 0.000 0.329 152 R C -2.416 173.392 176.300 -0.821 0.000 1.014 152 R CA -1.906 53.876 56.100 -0.530 0.000 0.907 152 R CB 0.486 30.622 30.300 -0.274 0.000 1.146 152 R HN 0.561 nan 8.270 nan 0.000 0.499 153 P HA 0.022 nan 4.420 nan 0.000 0.268 153 P C -0.519 176.693 177.300 -0.146 0.000 1.205 153 P CA -0.038 62.849 63.100 -0.355 0.000 0.771 153 P CB 1.130 32.835 31.700 0.009 0.000 0.858 157 L N 2.984 124.214 121.223 0.011 0.000 2.456 157 L HA 0.223 4.562 4.340 -0.000 0.000 0.272 157 L C 0.361 177.088 176.870 -0.239 0.000 1.189 157 L CA 0.462 55.219 54.840 -0.138 0.000 0.846 157 L CB 0.345 42.326 42.059 -0.130 0.000 1.111 157 L HN -0.156 nan 8.230 nan 0.000 0.475 158 R N 2.671 122.921 120.500 -0.416 0.000 2.664 158 R HA 0.678 5.017 4.340 -0.000 0.000 0.286 158 R C -1.225 174.708 176.300 -0.612 0.000 0.967 158 R CA -0.517 55.396 56.100 -0.312 0.000 0.933 158 R CB 1.722 31.933 30.300 -0.149 0.000 1.146 158 R HN 0.289 nan 8.270 nan 0.000 0.468 159 F N 0.000 119.940 119.950 -0.017 0.000 2.286 159 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 159 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 159 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574