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 1zck_1_C DATA FIRST_RESID 9 DATA SEQUENCE PVEVTYKNXR FLITHNPTNA TLNKFIEELK KYGVTTIVRV cEATYDTTLV DATA SEQUENCE EKEGIHVLDW PFDDGAPPSN 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.311 177.300 0.018 0.000 1.155 9 P CA 0.000 63.151 63.100 0.085 0.000 0.800 9 P CB 0.000 31.723 31.700 0.038 0.000 0.726 10 V N -0.627 119.283 119.914 -0.006 0.000 2.532 10 V HA 0.782 4.902 4.120 -0.000 0.000 0.295 10 V C -0.103 175.978 176.094 -0.022 0.000 1.041 10 V CA -0.283 62.010 62.300 -0.012 0.000 0.926 10 V CB 2.334 34.147 31.823 -0.017 0.000 0.992 10 V HN 0.737 nan 8.190 nan 0.000 0.457 11 E N 3.072 123.267 120.200 -0.008 0.000 2.176 11 E HA 0.654 5.004 4.350 -0.000 0.000 0.267 11 E C -1.703 174.939 176.600 0.071 0.000 0.893 11 E CA -0.778 55.635 56.400 0.022 0.000 0.761 11 E CB 2.234 31.943 29.700 0.014 0.000 1.133 11 E HN 0.900 nan 8.360 nan 0.000 0.409 12 V N 4.073 124.088 119.914 0.169 0.000 2.588 12 V HA 0.683 4.803 4.120 -0.000 0.000 0.304 12 V C -1.022 175.268 176.094 0.327 0.000 1.042 12 V CA -0.006 62.435 62.300 0.237 0.000 0.877 12 V CB 1.881 33.897 31.823 0.322 0.000 0.996 12 V HN 0.844 nan 8.190 nan 0.000 0.425 13 T N 3.366 118.118 114.554 0.331 0.000 2.893 13 T HA 0.577 4.926 4.350 -0.000 0.000 0.293 13 T C -0.360 174.583 174.700 0.405 0.000 1.027 13 T CA -0.188 62.064 62.100 0.252 0.000 0.988 13 T CB 1.838 70.784 68.868 0.132 0.000 1.043 13 T HN 0.799 nan 8.240 nan 0.000 0.461 14 Y N 1.558 121.887 120.300 0.048 0.000 3.274 14 Y HA 0.364 4.914 4.550 -0.001 0.000 0.174 14 Y C 1.144 176.965 175.900 -0.133 0.000 0.880 14 Y CA -0.601 57.467 58.100 -0.053 0.000 1.793 14 Y CB 0.472 38.844 38.460 -0.147 0.000 1.409 14 Y HN 0.425 nan 8.280 nan 0.000 0.368 15 K N 1.004 121.155 120.400 -0.415 0.000 3.623 15 K HA 0.151 4.470 4.320 -0.000 0.000 0.187 15 K C 0.032 176.505 176.600 -0.211 0.000 1.136 15 K CA 0.244 56.251 56.287 -0.468 0.000 1.555 15 K CB -1.087 31.048 32.500 -0.609 0.000 2.144 15 K HN 0.371 nan 8.250 nan 0.000 0.483 19 F N 3.879 123.950 119.950 0.201 0.000 2.546 19 F HA 0.582 5.109 4.527 -0.001 0.000 0.320 19 F C -0.535 175.334 175.800 0.115 0.000 1.076 19 F CA -1.127 57.018 58.000 0.241 0.000 0.928 19 F CB 1.908 41.091 39.000 0.306 0.000 1.189 19 F HN 0.274 nan 8.300 nan 0.000 0.465 20 L N 4.011 125.398 121.223 0.273 0.000 2.342 20 L HA 0.560 4.899 4.340 -0.000 0.000 0.276 20 L C -0.958 175.971 176.870 0.097 0.000 0.997 20 L CA -0.293 54.578 54.840 0.051 0.000 0.838 20 L CB 0.778 42.760 42.059 -0.128 0.000 1.224 20 L HN 0.466 nan 8.230 nan 0.000 0.416 21 I N 4.665 125.270 120.570 0.058 0.000 2.291 21 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 21 I C 0.529 176.650 176.117 0.006 0.000 1.064 21 I CA 0.049 61.368 61.300 0.033 0.000 1.269 21 I CB 1.110 39.098 38.000 -0.020 0.000 1.418 21 I HN 0.587 nan 8.210 nan 0.000 0.485 22 T N 4.239 118.834 114.554 0.069 0.000 2.870 22 T HA 0.462 4.812 4.350 -0.000 0.000 0.277 22 T C -0.400 174.312 174.700 0.019 0.000 1.000 22 T CA -0.412 61.757 62.100 0.115 0.000 0.982 22 T CB 0.875 69.901 68.868 0.264 0.000 1.249 22 T HN 0.475 nan 8.240 nan 0.000 0.589 23 H N 0.985 120.078 119.070 0.037 0.000 2.496 23 H HA 0.453 5.009 4.556 -0.001 0.000 0.342 23 H C 0.097 175.251 175.328 -0.290 0.000 1.170 23 H CA -0.503 55.504 56.048 -0.069 0.000 1.274 23 H CB 0.562 30.280 29.762 -0.072 0.000 1.538 23 H HN 0.409 nan 8.280 nan 0.000 0.542 24 N N 2.946 121.518 118.700 -0.214 0.000 2.452 24 N HA 0.064 4.804 4.740 -0.000 0.000 0.266 24 N C -2.343 172.864 175.510 -0.505 0.000 1.175 24 N CA -1.302 51.449 53.050 -0.498 0.000 0.945 24 N CB 0.361 38.756 38.487 -0.153 0.000 1.063 24 N HN 0.390 nan 8.380 nan 0.000 0.472 25 P HA 0.295 nan 4.420 nan 0.000 0.302 25 P C -0.779 176.198 177.300 -0.539 0.000 1.307 25 P CA -0.330 62.259 63.100 -0.852 0.000 0.754 25 P CB 0.542 31.300 31.700 -1.570 0.000 1.298 26 T N -4.632 109.683 114.554 -0.398 0.000 2.907 26 T HA 0.314 4.664 4.350 -0.000 0.000 0.292 26 T C 0.923 175.520 174.700 -0.170 0.000 1.043 26 T CA -0.783 61.195 62.100 -0.203 0.000 1.003 26 T CB 0.611 69.405 68.868 -0.123 0.000 1.084 26 T HN 0.296 nan 8.240 nan 0.000 0.483 27 N N 0.260 118.926 118.700 -0.057 0.000 2.334 27 N HA -0.161 4.578 4.740 -0.000 0.000 0.187 27 N C 1.977 177.469 175.510 -0.031 0.000 1.016 27 N CA 1.025 54.066 53.050 -0.015 0.000 0.879 27 N CB -0.127 38.376 38.487 0.028 0.000 0.965 27 N HN 0.764 nan 8.380 nan 0.000 0.438 28 A N 0.375 123.168 122.820 -0.045 0.000 1.898 28 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 28 A C 2.076 179.635 177.584 -0.042 0.000 1.183 28 A CA 1.460 53.476 52.037 -0.035 0.000 0.622 28 A CB -0.502 18.477 19.000 -0.033 0.000 0.824 28 A HN 0.386 nan 8.150 nan 0.000 0.444 29 T N -2.715 111.796 114.554 -0.073 0.000 3.206 29 T HA 0.247 4.596 4.350 -0.000 0.000 0.253 29 T C 1.230 175.902 174.700 -0.048 0.000 1.042 29 T CA 0.216 62.280 62.100 -0.059 0.000 0.931 29 T CB -0.038 68.782 68.868 -0.080 0.000 1.029 29 T HN 0.039 nan 8.240 nan 0.000 0.564 30 L N 1.949 123.136 121.223 -0.061 0.000 2.083 30 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 30 L C 2.143 179.060 176.870 0.078 0.000 1.083 30 L CA 1.486 56.313 54.840 -0.021 0.000 0.752 30 L CB -0.796 41.243 42.059 -0.033 0.000 0.899 30 L HN 0.266 nan 8.230 nan 0.000 0.433 31 N N -0.142 118.585 118.700 0.046 0.000 2.084 31 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 31 N C 1.751 177.293 175.510 0.053 0.000 1.030 31 N CA 1.424 54.501 53.050 0.045 0.000 0.849 31 N CB -0.146 38.356 38.487 0.026 0.000 1.012 31 N HN 0.417 nan 8.380 nan 0.000 0.423 32 K N -0.130 120.304 120.400 0.056 0.000 2.097 32 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 32 K C 1.903 178.560 176.600 0.096 0.000 1.050 32 K CA 0.595 56.916 56.287 0.057 0.000 0.938 32 K CB -0.249 32.279 32.500 0.046 0.000 0.718 32 K HN 0.072 nan 8.250 nan 0.000 0.442 33 F N 2.172 122.093 119.950 -0.048 0.000 2.069 33 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 33 F C 1.894 177.685 175.800 -0.015 0.000 1.113 33 F CA 1.309 59.277 58.000 -0.054 0.000 1.214 33 F CB -0.295 38.623 39.000 -0.137 0.000 0.978 33 F HN -0.129 nan 8.300 nan 0.000 0.474 34 I N 0.227 120.789 120.570 -0.013 0.000 2.208 34 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 34 I C 2.509 178.576 176.117 -0.082 0.000 1.097 34 I CA 1.885 63.133 61.300 -0.087 0.000 1.363 34 I CB -0.718 37.295 38.000 0.021 0.000 1.051 34 I HN 0.293 nan 8.210 nan 0.000 0.413 35 E N 1.073 121.253 120.200 -0.034 0.000 2.058 35 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 35 E C 2.055 178.629 176.600 -0.042 0.000 0.997 35 E CA 1.426 57.809 56.400 -0.028 0.000 0.801 35 E CB 0.103 29.797 29.700 -0.010 0.000 0.746 35 E HN 0.369 nan 8.360 nan 0.000 0.450 36 E N 0.651 120.826 120.200 -0.041 0.000 2.047 36 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 36 E C 2.385 179.014 176.600 0.048 0.000 0.987 36 E CA 0.732 57.132 56.400 0.001 0.000 0.799 36 E CB -0.352 29.389 29.700 0.068 0.000 0.752 36 E HN 0.395 nan 8.360 nan 0.000 0.449 37 L N 0.864 122.033 121.223 -0.091 0.000 2.013 37 L HA -0.240 4.099 4.340 -0.000 0.000 0.212 37 L C 2.523 179.402 176.870 0.016 0.000 1.073 37 L CA 1.470 56.266 54.840 -0.073 0.000 0.753 37 L CB -0.444 41.442 42.059 -0.288 0.000 0.890 37 L HN 0.100 nan 8.230 nan 0.000 0.432 38 K N 0.164 120.548 120.400 -0.027 0.000 2.063 38 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 38 K C 2.121 178.714 176.600 -0.011 0.000 1.048 38 K CA 1.414 57.694 56.287 -0.011 0.000 0.928 38 K CB -0.092 32.396 32.500 -0.021 0.000 0.713 38 K HN 0.301 nan 8.250 nan 0.000 0.442 39 K N -0.332 120.039 120.400 -0.047 0.000 2.148 39 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 39 K C 1.625 178.140 176.600 -0.141 0.000 1.050 39 K CA 1.152 57.367 56.287 -0.120 0.000 0.942 39 K CB -0.038 32.339 32.500 -0.205 0.000 0.724 39 K HN 0.156 nan 8.250 nan 0.000 0.446 40 Y N 0.190 120.478 120.300 -0.021 0.000 2.529 40 Y HA 0.068 4.618 4.550 -0.000 0.000 0.290 40 Y C 1.391 177.296 175.900 0.008 0.000 1.177 40 Y CA 0.637 58.736 58.100 -0.002 0.000 1.305 40 Y CB 0.344 38.804 38.460 -0.001 0.000 1.047 40 Y HN 0.243 nan 8.280 nan 0.000 0.522 41 G N 0.722 109.592 108.800 0.117 0.000 2.160 41 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 41 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 41 G C 0.153 175.102 174.900 0.082 0.000 1.008 41 G CA 0.226 45.373 45.100 0.080 0.000 0.724 41 G HN 0.477 nan 8.290 nan 0.000 0.514 42 V N -1.975 117.991 119.914 0.086 0.000 2.614 42 V HA 0.765 4.884 4.120 -0.000 0.000 0.291 42 V C 0.948 177.061 176.094 0.032 0.000 1.049 42 V CA 1.078 63.414 62.300 0.061 0.000 1.038 42 V CB 1.403 33.254 31.823 0.048 0.000 0.980 42 V HN 0.300 nan 8.190 nan 0.000 0.481 43 T N 3.145 117.710 114.554 0.019 0.000 2.985 43 T HA 0.249 4.598 4.350 -0.000 0.000 0.254 43 T C 0.451 175.169 174.700 0.029 0.000 1.021 43 T CA 0.703 62.811 62.100 0.013 0.000 0.957 43 T CB 0.146 69.005 68.868 -0.014 0.000 1.047 43 T HN 0.876 nan 8.240 nan 0.000 0.511 44 T N 1.600 116.170 114.554 0.026 0.000 2.956 44 T HA 0.640 4.990 4.350 -0.000 0.000 0.312 44 T C -1.230 173.497 174.700 0.046 0.000 1.151 44 T CA -0.521 61.598 62.100 0.032 0.000 1.024 44 T CB 2.079 70.950 68.868 0.005 0.000 1.140 44 T HN 0.044 nan 8.240 nan 0.000 0.473 45 I N 2.041 122.620 120.570 0.016 0.000 2.436 45 I HA 0.523 4.693 4.170 -0.000 0.000 0.289 45 I C -0.800 175.265 176.117 -0.087 0.000 1.010 45 I CA -1.124 60.209 61.300 0.055 0.000 1.098 45 I CB 2.098 40.198 38.000 0.167 0.000 1.266 45 I HN 0.275 nan 8.210 nan 0.000 0.434 46 V N 6.787 126.648 119.914 -0.089 0.000 2.357 46 V HA 0.413 4.533 4.120 -0.000 0.000 0.284 46 V C 0.051 175.954 176.094 -0.318 0.000 1.018 46 V CA -0.671 61.474 62.300 -0.258 0.000 0.841 46 V CB 1.392 33.130 31.823 -0.142 0.000 0.991 46 V HN 0.633 nan 8.190 nan 0.000 0.437 47 R N 3.412 123.677 120.500 -0.391 0.000 2.198 47 R HA 0.326 4.666 4.340 -0.000 0.000 0.339 47 R C 0.647 176.751 176.300 -0.326 0.000 1.020 47 R CA -0.324 55.473 56.100 -0.505 0.000 0.864 47 R CB 1.564 31.614 30.300 -0.418 0.000 1.105 47 R HN 0.708 nan 8.270 nan 0.000 0.463 48 V N -1.355 118.344 119.914 -0.358 0.000 3.647 48 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 48 V C 0.596 176.398 176.094 -0.486 0.000 1.314 48 V CA 0.102 62.156 62.300 -0.410 0.000 1.125 48 V CB -0.352 31.121 31.823 -0.583 0.000 0.907 48 V HN 0.607 nan 8.190 nan 0.000 0.434 49 c N -0.802 117.607 118.600 -0.318 0.000 3.680 49 c HA 0.459 5.029 4.570 -0.000 0.000 0.341 49 c C 0.467 174.475 174.090 -0.136 0.000 3.788 49 c CA -0.707 55.486 56.329 -0.228 0.000 1.552 49 c CB 1.329 43.731 42.510 -0.179 0.000 4.276 49 c HN 0.561 nan 8.230 nan 0.000 0.531 50 E N 0.787 120.937 120.200 -0.084 0.000 2.442 50 E HA 0.324 4.674 4.350 -0.000 0.000 0.262 50 E C -0.412 176.154 176.600 -0.057 0.000 1.004 50 E CA 0.012 56.377 56.400 -0.058 0.000 0.928 50 E CB 0.535 30.214 29.700 -0.035 0.000 0.937 50 E HN 0.681 nan 8.360 nan 0.000 0.446 51 A N 3.525 126.295 122.820 -0.082 0.000 2.316 51 A HA 0.181 4.501 4.320 -0.000 0.000 0.311 51 A C 0.733 178.251 177.584 -0.111 0.000 1.339 51 A CA -0.138 51.815 52.037 -0.141 0.000 0.960 51 A CB 0.284 19.186 19.000 -0.162 0.000 1.152 51 A HN 0.749 nan 8.150 nan 0.000 0.547 52 T N -0.612 113.894 114.554 -0.081 0.000 3.022 52 T HA 0.300 4.649 4.350 -0.000 0.000 0.250 52 T C 0.226 174.969 174.700 0.071 0.000 1.060 52 T CA 0.645 62.755 62.100 0.016 0.000 1.013 52 T CB -0.493 68.425 68.868 0.083 0.000 0.982 52 T HN 0.797 nan 8.240 nan 0.000 0.508 53 Y N -0.410 119.872 120.300 -0.029 0.000 2.576 53 Y HA 0.770 5.320 4.550 -0.000 0.000 0.346 53 Y C -0.870 175.024 175.900 -0.009 0.000 1.018 53 Y CA -2.282 55.799 58.100 -0.032 0.000 1.050 53 Y CB 0.684 39.105 38.460 -0.065 0.000 1.280 53 Y HN -0.100 nan 8.280 nan 0.000 0.474 54 D N 0.707 121.195 120.400 0.147 0.000 2.389 54 D HA 0.179 4.819 4.640 -0.000 0.000 0.247 54 D C 0.871 177.268 176.300 0.162 0.000 1.128 54 D CA 0.342 54.391 54.000 0.080 0.000 0.884 54 D CB 1.366 42.212 40.800 0.076 0.000 1.194 54 D HN 0.784 nan 8.370 nan 0.000 0.441 55 T N -0.953 113.645 114.554 0.073 0.000 3.069 55 T HA -0.008 4.341 4.350 -0.000 0.000 0.252 55 T C 1.708 176.471 174.700 0.106 0.000 1.053 55 T CA 0.488 62.660 62.100 0.120 0.000 0.964 55 T CB -0.378 68.507 68.868 0.029 0.000 1.005 55 T HN 0.461 nan 8.240 nan 0.000 0.532 56 T N 1.102 115.706 114.554 0.083 0.000 2.684 56 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 56 T C 1.746 176.493 174.700 0.078 0.000 1.036 56 T CA 0.812 62.954 62.100 0.070 0.000 1.148 56 T CB -0.738 68.162 68.868 0.054 0.000 0.863 56 T HN 0.216 nan 8.240 nan 0.000 0.436 57 L N 0.971 122.247 121.223 0.088 0.000 2.083 57 L HA 0.072 4.412 4.340 -0.000 0.000 0.209 57 L C 2.850 179.776 176.870 0.093 0.000 1.083 57 L CA 1.095 55.984 54.840 0.081 0.000 0.752 57 L CB -0.666 41.441 42.059 0.080 0.000 0.899 57 L HN 0.208 nan 8.230 nan 0.000 0.433 58 V N -0.761 119.231 119.914 0.130 0.000 2.307 58 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 58 V C 2.487 178.646 176.094 0.109 0.000 1.045 58 V CA 1.578 63.962 62.300 0.140 0.000 1.024 58 V CB -0.581 31.375 31.823 0.223 0.000 0.651 58 V HN 0.425 nan 8.190 nan 0.000 0.449 59 E N 0.252 120.516 120.200 0.108 0.000 2.110 59 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 59 E C 2.240 178.886 176.600 0.077 0.000 0.988 59 E CA 0.927 57.389 56.400 0.103 0.000 0.804 59 E CB -0.316 29.448 29.700 0.107 0.000 0.745 59 E HN 0.434 nan 8.360 nan 0.000 0.458 60 K N 1.391 121.830 120.400 0.066 0.000 2.148 60 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 60 K C 1.275 177.900 176.600 0.042 0.000 1.050 60 K CA 0.949 57.265 56.287 0.049 0.000 0.942 60 K CB 0.158 32.685 32.500 0.044 0.000 0.724 60 K HN -0.017 nan 8.250 nan 0.000 0.446 61 E N -0.180 120.048 120.200 0.047 0.000 2.511 61 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 61 E C 0.738 177.358 176.600 0.033 0.000 1.066 61 E CA 0.708 57.130 56.400 0.036 0.000 0.871 61 E CB -0.016 29.705 29.700 0.035 0.000 0.863 61 E HN 0.578 nan 8.360 nan 0.000 0.520 62 G N 1.362 110.186 108.800 0.042 0.000 2.132 62 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.234 62 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.234 62 G C 0.091 175.021 174.900 0.051 0.000 0.989 62 G CA -0.180 44.943 45.100 0.038 0.000 0.676 62 G HN 0.154 nan 8.290 nan 0.000 0.522 63 I N 1.471 122.082 120.570 0.070 0.000 2.354 63 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 63 I C 0.407 176.601 176.117 0.128 0.000 1.007 63 I CA -1.646 59.703 61.300 0.082 0.000 1.167 63 I CB 0.678 38.717 38.000 0.065 0.000 1.320 63 I HN 0.209 nan 8.210 nan 0.000 0.458 64 H N 6.126 125.203 119.070 0.012 0.000 2.646 64 H HA 0.462 5.017 4.556 -0.001 0.000 0.325 64 H C -0.940 174.385 175.328 -0.006 0.000 1.075 64 H CA -0.071 55.978 56.048 0.002 0.000 1.421 64 H CB 1.098 30.851 29.762 -0.015 0.000 1.461 64 H HN 0.297 nan 8.280 nan 0.000 0.525 65 V N 7.462 127.120 119.914 -0.426 0.000 2.398 65 V HA 0.265 4.384 4.120 -0.000 0.000 0.286 65 V C -0.134 175.604 176.094 -0.593 0.000 1.026 65 V CA -0.760 61.326 62.300 -0.356 0.000 0.868 65 V CB 1.267 33.004 31.823 -0.144 0.000 0.982 65 V HN 0.610 nan 8.190 nan 0.000 0.443 66 L N 4.123 125.025 121.223 -0.535 0.000 2.333 66 L HA 0.589 4.929 4.340 -0.000 0.000 0.280 66 L C -0.769 175.769 176.870 -0.553 0.000 1.004 66 L CA -0.585 53.875 54.840 -0.634 0.000 0.820 66 L CB 1.934 43.394 42.059 -0.998 0.000 1.247 66 L HN 0.519 nan 8.230 nan 0.000 0.416 67 D N 3.312 123.517 120.400 -0.326 0.000 2.443 67 D HA 0.228 4.867 4.640 -0.000 0.000 0.221 67 D C -0.930 175.452 176.300 0.137 0.000 1.097 67 D CA -0.073 53.840 54.000 -0.146 0.000 0.865 67 D CB 0.970 41.722 40.800 -0.081 0.000 1.034 67 D HN 0.290 nan 8.370 nan 0.000 0.511 68 W N 3.524 124.799 121.300 -0.042 0.000 2.165 68 W HA 0.279 4.939 4.660 -0.000 0.000 0.288 68 W C -2.446 174.068 176.519 -0.008 0.000 0.900 68 W CA -2.608 54.746 57.345 0.015 0.000 1.914 68 W CB -0.065 29.441 29.460 0.077 0.000 2.091 68 W HN 0.111 nan 8.180 nan 0.000 0.399 69 P HA 0.159 nan 4.420 nan 0.000 0.271 69 P C -0.711 176.643 177.300 0.088 0.000 1.216 69 P CA 0.263 63.352 63.100 -0.019 0.000 0.771 69 P CB 0.363 32.046 31.700 -0.028 0.000 0.864 70 F N -0.148 119.802 119.950 -0.002 0.000 2.562 70 F HA 0.441 4.968 4.527 -0.001 0.000 0.319 70 F C -0.142 175.642 175.800 -0.027 0.000 1.154 70 F CA -1.415 56.571 58.000 -0.023 0.000 0.931 70 F CB 0.523 39.498 39.000 -0.043 0.000 1.198 70 F HN 0.129 nan 8.300 nan 0.000 0.444 71 D N 2.069 122.576 120.400 0.178 0.000 2.691 71 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 71 D C -0.415 175.947 176.300 0.105 0.000 1.180 71 D CA 1.384 55.445 54.000 0.100 0.000 0.801 71 D CB 0.646 41.488 40.800 0.070 0.000 1.175 71 D HN 0.620 nan 8.370 nan 0.000 0.527 72 D N 0.143 120.578 120.400 0.057 0.000 2.402 72 D HA 0.257 4.897 4.640 -0.000 0.000 0.268 72 D C 1.547 177.900 176.300 0.088 0.000 1.294 72 D CA 1.193 55.227 54.000 0.056 0.000 0.945 72 D CB 0.215 41.035 40.800 0.034 0.000 1.112 72 D HN 0.570 nan 8.370 nan 0.000 0.517 73 G N 2.674 111.555 108.800 0.135 0.000 2.562 73 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.241 73 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.241 73 G C 0.728 175.732 174.900 0.173 0.000 1.120 73 G CA 0.418 45.629 45.100 0.185 0.000 0.673 73 G HN 0.945 nan 8.290 nan 0.000 0.519 74 A N 2.097 124.963 122.820 0.076 0.000 2.587 74 A HA 0.483 4.802 4.320 -0.000 0.000 0.233 74 A C -1.208 176.229 177.584 -0.245 0.000 1.049 74 A CA 0.662 52.668 52.037 -0.051 0.000 0.754 74 A CB -0.141 18.850 19.000 -0.016 0.000 0.977 74 A HN 0.393 nan 8.150 nan 0.000 0.509 75 P HA 0.286 nan 4.420 nan 0.000 0.272 75 P C -2.444 174.483 177.300 -0.621 0.000 1.223 75 P CA -0.911 61.608 63.100 -0.967 0.000 0.784 75 P CB -0.094 31.073 31.700 -0.889 0.000 0.923 76 P HA 0.037 nan 4.420 nan 0.000 0.268 76 P C -0.069 177.017 177.300 -0.356 0.000 1.205 76 P CA 0.031 62.678 63.100 -0.755 0.000 0.771 76 P CB 0.192 31.310 31.700 -0.970 0.000 0.858 77 S N 2.200 117.769 115.700 -0.219 0.000 2.576 77 S HA 0.053 4.523 4.470 -0.000 0.000 0.272 77 S C 1.229 175.760 174.600 -0.113 0.000 1.352 77 S CA -0.339 57.779 58.200 -0.136 0.000 1.021 77 S CB 0.229 63.373 63.200 -0.092 0.000 0.887 77 S HN 0.333 nan 8.310 nan 0.000 0.542 78 N N 1.158 119.812 118.700 -0.076 0.000 2.149 78 N HA -0.181 4.558 4.740 -0.000 0.000 0.188 78 N C 1.713 177.191 175.510 -0.054 0.000 1.019 78 N CA 1.628 54.652 53.050 -0.044 0.000 0.857 78 N CB -0.565 37.899 38.487 -0.038 0.000 0.997 78 N HN 0.805 nan 8.380 nan 0.000 0.426 79 Q N 1.038 120.788 119.800 -0.083 0.000 2.079 79 Q HA 0.076 4.415 4.340 -0.000 0.000 0.200 79 Q C 2.038 177.929 176.000 -0.181 0.000 0.974 79 Q CA 0.969 56.705 55.803 -0.112 0.000 0.840 79 Q CB -0.217 28.451 28.738 -0.116 0.000 0.898 79 Q HN 0.383 nan 8.270 nan 0.000 0.430 80 I N -0.721 119.731 120.570 -0.195 0.000 2.226 80 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 80 I C 1.973 178.014 176.117 -0.128 0.000 1.100 80 I CA 0.880 62.020 61.300 -0.267 0.000 1.374 80 I CB -0.254 37.654 38.000 -0.153 0.000 1.057 80 I HN 0.080 nan 8.210 nan 0.000 0.413 81 V N 0.730 120.621 119.914 -0.038 0.000 2.343 81 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 81 V C 2.079 178.268 176.094 0.158 0.000 1.051 81 V CA 1.982 64.348 62.300 0.111 0.000 1.036 81 V CB -0.679 31.226 31.823 0.136 0.000 0.654 81 V HN 0.401 nan 8.190 nan 0.000 0.451 82 D N 0.010 120.440 120.400 0.050 0.000 2.117 82 D HA -0.155 4.484 4.640 -0.000 0.000 0.197 82 D C 1.943 178.255 176.300 0.021 0.000 0.987 82 D CA 1.429 55.452 54.000 0.037 0.000 0.829 82 D CB -0.362 40.432 40.800 -0.009 0.000 0.961 82 D HN 0.407 nan 8.370 nan 0.000 0.460 83 D N -0.161 120.182 120.400 -0.094 0.000 2.117 83 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 83 D C 1.856 178.220 176.300 0.106 0.000 0.987 83 D CA 0.447 54.345 54.000 -0.169 0.000 0.829 83 D CB -0.418 39.959 40.800 -0.706 0.000 0.961 83 D HN 0.415 nan 8.370 nan 0.000 0.460 84 W N 0.895 122.191 121.300 -0.007 0.000 2.355 84 W HA -0.195 4.464 4.660 -0.001 0.000 0.309 84 W C 1.411 178.091 176.519 0.267 0.000 1.206 84 W CA 0.415 57.961 57.345 0.335 0.000 1.284 84 W CB -0.248 29.385 29.460 0.287 0.000 1.145 84 W HN -0.062 nan 8.180 nan 0.000 0.502 85 L N 1.318 122.629 121.223 0.146 0.000 2.131 85 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 85 L C 2.936 179.801 176.870 -0.008 0.000 1.092 85 L CA 2.213 57.060 54.840 0.012 0.000 0.759 85 L CB -1.723 40.413 42.059 0.128 0.000 0.903 85 L HN -0.007 nan 8.230 nan 0.000 0.435 86 S N -0.918 114.806 115.700 0.041 0.000 2.383 86 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 86 S C 2.013 176.624 174.600 0.018 0.000 1.026 86 S CA 1.148 59.367 58.200 0.031 0.000 0.981 86 S CB -0.231 63.001 63.200 0.052 0.000 0.818 86 S HN 0.317 nan 8.310 nan 0.000 0.472 87 L N 1.596 122.853 121.223 0.055 0.000 2.027 87 L HA 0.035 4.375 4.340 -0.000 0.000 0.206 87 L C 2.298 179.067 176.870 -0.169 0.000 1.074 87 L CA 1.628 56.474 54.840 0.010 0.000 0.745 87 L CB -0.771 41.381 42.059 0.156 0.000 0.898 87 L HN 0.201 nan 8.230 nan 0.000 0.433 88 V N 0.139 119.904 119.914 -0.248 0.000 2.287 88 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 88 V C 2.658 178.756 176.094 0.008 0.000 1.053 88 V CA 2.248 64.459 62.300 -0.147 0.000 1.027 88 V CB -0.776 31.005 31.823 -0.070 0.000 0.646 88 V HN 0.558 nan 8.190 nan 0.000 0.447 89 K N -0.044 120.344 120.400 -0.020 0.000 2.009 89 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 89 K C 2.231 178.809 176.600 -0.036 0.000 1.049 89 K CA 2.351 58.622 56.287 -0.027 0.000 0.929 89 K CB -0.273 32.197 32.500 -0.050 0.000 0.714 89 K HN 0.481 nan 8.250 nan 0.000 0.440 90 I N 0.348 120.883 120.570 -0.059 0.000 2.286 90 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 90 I C 1.709 177.766 176.117 -0.101 0.000 1.104 90 I CA 1.143 62.406 61.300 -0.062 0.000 1.397 90 I CB -0.020 37.954 38.000 -0.044 0.000 1.072 90 I HN 0.144 nan 8.210 nan 0.000 0.417 91 K N 0.949 121.228 120.400 -0.201 0.000 2.009 91 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 91 K C 1.911 178.336 176.600 -0.293 0.000 1.049 91 K CA 1.842 57.942 56.287 -0.313 0.000 0.929 91 K CB -0.956 31.222 32.500 -0.536 0.000 0.714 91 K HN 0.392 nan 8.250 nan 0.000 0.440 92 F N 0.555 120.468 119.950 -0.063 0.000 2.699 92 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 92 F C 2.538 178.312 175.800 -0.043 0.000 1.154 92 F CA 0.362 58.326 58.000 -0.061 0.000 1.457 92 F CB 0.000 38.958 39.000 -0.070 0.000 1.106 92 F HN 0.035 nan 8.300 nan 0.000 0.585 93 R N 0.420 120.968 120.500 0.079 0.000 2.103 93 R HA 0.020 4.360 4.340 -0.000 0.000 0.212 93 R C 1.893 178.200 176.300 0.012 0.000 1.107 93 R CA 0.648 56.771 56.100 0.037 0.000 1.025 93 R CB 0.013 30.314 30.300 0.003 0.000 0.929 93 R HN 0.165 nan 8.270 nan 0.000 0.456 94 E N 0.112 120.304 120.200 -0.013 0.000 2.285 94 E HA -0.076 4.273 4.350 -0.000 0.000 0.194 94 E C -0.275 176.317 176.600 -0.013 0.000 0.997 94 E CA 0.738 57.127 56.400 -0.018 0.000 0.845 94 E CB 0.401 30.081 29.700 -0.032 0.000 0.782 94 E HN 0.328 nan 8.360 nan 0.000 0.491 95 E N 1.085 121.278 120.200 -0.013 0.000 3.108 95 E HA 0.198 4.548 4.350 -0.000 0.000 0.228 95 E C -2.634 173.992 176.600 0.042 0.000 1.176 95 E CA -1.933 54.467 56.400 -0.000 0.000 0.881 95 E CB 1.397 31.081 29.700 -0.027 0.000 1.354 95 E HN -0.019 nan 8.360 nan 0.000 0.400 96 P HA -0.039 nan 4.420 nan 0.000 0.262 96 P C 0.865 178.210 177.300 0.074 0.000 1.182 96 P CA 0.930 64.072 63.100 0.070 0.000 0.761 96 P CB 0.646 32.371 31.700 0.042 0.000 0.795 97 G N 1.499 110.358 108.800 0.099 0.000 2.159 97 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.256 97 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.256 97 G C 0.497 175.464 174.900 0.111 0.000 0.977 97 G CA 0.029 45.179 45.100 0.083 0.000 0.652 97 G HN 0.844 nan 8.290 nan 0.000 0.531 98 C N -1.116 118.276 119.300 0.152 0.000 2.480 98 C HA 0.885 5.345 4.460 -0.000 0.000 0.344 98 C C 1.250 176.372 174.990 0.219 0.000 1.380 98 C CA -0.671 58.422 59.018 0.126 0.000 2.386 98 C CB 1.215 28.977 27.740 0.036 0.000 2.210 98 C HN 1.264 nan 8.230 nan 0.000 0.640 99 C N 0.937 120.326 119.300 0.149 0.000 2.797 99 C HA 0.753 5.213 4.460 -0.000 0.000 0.306 99 C C -0.690 174.365 174.990 0.108 0.000 1.207 99 C CA -0.591 58.538 59.018 0.185 0.000 1.507 99 C CB 0.244 28.077 27.740 0.154 0.000 2.028 99 C HN 0.877 nan 8.230 nan 0.000 0.475 100 I N 4.721 125.395 120.570 0.173 0.000 2.362 100 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 100 I C 0.545 176.874 176.117 0.354 0.000 0.994 100 I CA -0.115 61.316 61.300 0.218 0.000 1.158 100 I CB 1.578 39.751 38.000 0.288 0.000 1.315 100 I HN 0.852 nan 8.210 nan 0.000 0.451 101 A N 6.618 129.583 122.820 0.243 0.000 2.303 101 A HA 0.862 5.182 4.320 -0.000 0.000 0.317 101 A C -0.643 177.084 177.584 0.239 0.000 1.149 101 A CA -0.423 51.750 52.037 0.227 0.000 0.822 101 A CB 1.224 20.314 19.000 0.151 0.000 1.131 101 A HN 0.466 nan 8.150 nan 0.000 0.493 102 V N 2.541 122.576 119.914 0.202 0.000 2.808 102 V HA 0.639 4.759 4.120 -0.000 0.000 0.308 102 V C -0.753 175.398 176.094 0.095 0.000 1.099 102 V CA -0.520 61.830 62.300 0.083 0.000 0.920 102 V CB 1.829 33.661 31.823 0.016 0.000 1.014 102 V HN 1.331 nan 8.190 nan 0.000 0.425 103 H N 0.980 120.050 119.070 -0.000 0.000 3.037 103 H HA 0.794 5.350 4.556 -0.000 0.000 0.355 103 H C -0.397 174.883 175.328 -0.081 0.000 1.263 103 H CA -0.322 55.707 56.048 -0.031 0.000 1.129 103 H CB 1.261 31.047 29.762 0.039 0.000 1.861 103 H HN 0.683 nan 8.280 nan 0.000 0.546 104 c N 0.974 119.624 118.600 0.084 0.000 2.332 104 c HA 0.572 5.141 4.570 -0.000 0.000 0.070 104 c C 1.519 175.683 174.090 0.124 0.000 2.415 104 c CA 0.618 56.937 56.329 -0.017 0.000 1.820 104 c CB 0.609 43.061 42.510 -0.097 0.000 2.740 104 c HN 0.748 nan 8.230 nan 0.000 0.314 105 V N 0.002 119.935 119.914 0.031 0.000 3.305 105 V HA 0.591 4.710 4.120 -0.000 0.000 0.247 105 V C 0.354 176.456 176.094 0.015 0.000 1.426 105 V CA 0.915 63.238 62.300 0.037 0.000 1.162 105 V CB 0.838 32.664 31.823 0.005 0.000 0.961 105 V HN 0.968 nan 8.190 nan 0.000 0.449 106 A N -0.101 122.720 122.820 0.002 0.000 2.984 106 A HA 0.774 5.094 4.320 -0.000 0.000 0.320 106 A C 0.345 177.938 177.584 0.015 0.000 1.142 106 A CA 0.427 52.473 52.037 0.015 0.000 0.772 106 A CB 0.083 19.086 19.000 0.005 0.000 1.195 106 A HN 1.731 nan 8.150 nan 0.000 0.459 107 G N 0.372 109.196 108.800 0.040 0.000 2.582 107 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.222 107 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.222 107 G C 0.477 175.255 174.900 -0.203 0.000 1.311 107 G CA -0.418 44.669 45.100 -0.021 0.000 0.915 107 G HN 0.775 nan 8.290 nan 0.000 0.528 108 L N 1.422 122.504 121.223 -0.235 0.000 1.990 108 L HA 0.069 4.409 4.340 -0.000 0.000 0.213 108 L C 2.978 179.745 176.870 -0.172 0.000 1.072 108 L CA 3.608 58.303 54.840 -0.241 0.000 0.755 108 L CB -2.328 39.596 42.059 -0.226 0.000 0.889 108 L HN 2.498 nan 8.230 nan 0.000 0.432 109 G N 0.163 108.885 108.800 -0.130 0.000 2.622 109 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.307 109 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.307 109 G C 0.984 175.828 174.900 -0.094 0.000 1.226 109 G CA 0.724 45.768 45.100 -0.093 0.000 0.997 109 G HN 0.384 nan 8.290 nan 0.000 0.551 110 R N 1.234 121.691 120.500 -0.072 0.000 2.317 110 R HA 0.524 4.864 4.340 -0.000 0.000 0.208 110 R C 2.810 179.105 176.300 -0.008 0.000 0.914 110 R CA 1.096 57.206 56.100 0.017 0.000 1.060 110 R CB -0.171 30.155 30.300 0.043 0.000 1.015 110 R HN 0.646 nan 8.270 nan 0.000 0.498 111 A N 2.504 125.258 122.820 -0.110 0.000 1.940 111 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 111 A C -0.457 177.053 177.584 -0.124 0.000 1.176 111 A CA 1.155 53.120 52.037 -0.120 0.000 0.631 111 A CB -0.988 17.944 19.000 -0.114 0.000 0.814 111 A HN 0.159 nan 8.150 nan 0.000 0.446 112 P HA 0.009 nan 4.420 nan 0.000 0.233 112 P C 1.414 178.719 177.300 0.008 0.000 1.167 112 P CA 0.423 63.396 63.100 -0.213 0.000 0.770 112 P CB 0.036 31.365 31.700 -0.618 0.000 0.837 113 V N -0.020 119.948 119.914 0.090 0.000 2.255 113 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 113 V C 2.374 178.454 176.094 -0.025 0.000 1.051 113 V CA 1.766 64.189 62.300 0.205 0.000 1.018 113 V CB -1.248 30.725 31.823 0.251 0.000 0.641 113 V HN 0.100 nan 8.190 nan 0.000 0.445 114 L N -0.339 120.754 121.223 -0.215 0.000 2.083 114 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 114 L C 2.467 179.123 176.870 -0.356 0.000 1.083 114 L CA 1.117 55.591 54.840 -0.609 0.000 0.752 114 L CB -0.650 40.628 42.059 -1.302 0.000 0.899 114 L HN 0.234 nan 8.230 nan 0.000 0.433 115 V N 0.094 119.859 119.914 -0.248 0.000 2.343 115 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 115 V C 2.780 178.863 176.094 -0.019 0.000 1.051 115 V CA 1.764 63.931 62.300 -0.222 0.000 1.036 115 V CB -0.920 30.793 31.823 -0.184 0.000 0.654 115 V HN 0.485 nan 8.190 nan 0.000 0.451 116 A N -0.206 122.657 122.820 0.071 0.000 1.908 116 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 116 A C 2.104 179.703 177.584 0.025 0.000 1.181 116 A CA 1.783 53.870 52.037 0.082 0.000 0.627 116 A CB -0.559 18.486 19.000 0.075 0.000 0.818 116 A HN 0.417 nan 8.150 nan 0.000 0.445 117 L N -0.546 120.666 121.223 -0.020 0.000 2.131 117 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 117 L C 2.904 179.912 176.870 0.230 0.000 1.092 117 L CA 1.779 56.599 54.840 -0.034 0.000 0.759 117 L CB -0.935 41.042 42.059 -0.136 0.000 0.903 117 L HN 0.408 nan 8.230 nan 0.000 0.435 118 A N -1.128 121.907 122.820 0.358 0.000 1.929 118 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 118 A C 2.279 180.057 177.584 0.323 0.000 1.176 118 A CA 1.154 53.437 52.037 0.409 0.000 0.628 118 A CB -0.542 18.727 19.000 0.449 0.000 0.816 118 A HN 0.370 nan 8.150 nan 0.000 0.444 119 L N -0.629 120.720 121.223 0.209 0.000 2.056 119 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 119 L C 2.436 179.351 176.870 0.075 0.000 1.078 119 L CA 1.137 56.033 54.840 0.093 0.000 0.749 119 L CB -0.535 41.492 42.059 -0.055 0.000 0.901 119 L HN 0.353 nan 8.230 nan 0.000 0.433 120 I N -0.266 120.371 120.570 0.111 0.000 2.226 120 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 120 I C 2.494 178.734 176.117 0.205 0.000 1.100 120 I CA 1.032 62.421 61.300 0.148 0.000 1.374 120 I CB -0.165 37.968 38.000 0.222 0.000 1.057 120 I HN 0.212 nan 8.210 nan 0.000 0.413 121 E N 0.958 121.318 120.200 0.266 0.000 2.153 121 E HA -0.142 4.207 4.350 -0.000 0.000 0.194 121 E C 2.100 178.896 176.600 0.327 0.000 0.988 121 E CA 1.190 57.772 56.400 0.303 0.000 0.811 121 E CB -0.463 29.441 29.700 0.339 0.000 0.746 121 E HN 0.451 nan 8.360 nan 0.000 0.466 122 G N -1.163 107.796 108.800 0.264 0.000 2.848 122 G HA2 0.318 4.278 3.960 -0.000 0.000 0.208 122 G HA3 0.318 4.278 3.960 -0.000 0.000 0.208 122 G C 0.575 175.507 174.900 0.053 0.000 1.152 122 G CA 0.523 45.641 45.100 0.030 0.000 0.789 122 G HN 0.546 nan 8.290 nan 0.000 0.531 126 Y N 0.545 120.829 120.300 -0.027 0.000 2.207 126 Y HA -0.176 4.374 4.550 -0.000 0.000 0.287 126 Y C 1.317 177.143 175.900 -0.124 0.000 1.156 126 Y CA 1.792 59.845 58.100 -0.078 0.000 1.182 126 Y CB -0.234 38.184 38.460 -0.069 0.000 0.979 126 Y HN 0.642 nan 8.280 nan 0.000 0.521 127 E N 0.789 120.403 120.200 -0.977 0.000 2.077 127 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 127 E C 1.685 178.082 176.600 -0.338 0.000 0.989 127 E CA 1.602 57.548 56.400 -0.757 0.000 0.800 127 E CB -0.256 29.058 29.700 -0.645 0.000 0.746 127 E HN 0.585 nan 8.360 nan 0.000 0.452 128 D N 0.443 120.695 120.400 -0.247 0.000 2.117 128 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 128 D C 1.896 178.130 176.300 -0.109 0.000 0.987 128 D CA 1.463 55.372 54.000 -0.153 0.000 0.829 128 D CB -0.474 40.226 40.800 -0.166 0.000 0.961 128 D HN 0.218 nan 8.370 nan 0.000 0.460 129 A N 0.748 123.491 122.820 -0.129 0.000 1.902 129 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 129 A C 2.527 180.120 177.584 0.015 0.000 1.181 129 A CA 1.242 53.244 52.037 -0.059 0.000 0.623 129 A CB -0.798 18.168 19.000 -0.058 0.000 0.818 129 A HN 0.147 nan 8.150 nan 0.000 0.443 130 V N 0.125 119.967 119.914 -0.120 0.000 2.343 130 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 130 V C 2.754 178.883 176.094 0.057 0.000 1.051 130 V CA 2.071 64.291 62.300 -0.132 0.000 1.036 130 V CB -0.718 30.928 31.823 -0.295 0.000 0.654 130 V HN 0.565 nan 8.190 nan 0.000 0.451 131 Q N -1.183 118.626 119.800 0.014 0.000 2.079 131 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 131 Q C 2.144 178.208 176.000 0.107 0.000 0.974 131 Q CA 1.618 57.449 55.803 0.046 0.000 0.840 131 Q CB -0.521 28.224 28.738 0.011 0.000 0.898 131 Q HN 0.630 nan 8.270 nan 0.000 0.430 132 F N 1.322 121.250 119.950 -0.037 0.000 2.161 132 F HA -0.214 4.312 4.527 -0.000 0.000 0.300 132 F C 1.960 177.774 175.800 0.024 0.000 1.089 132 F CA 0.925 58.907 58.000 -0.031 0.000 1.282 132 F CB 0.013 38.961 39.000 -0.088 0.000 1.010 132 F HN -0.006 nan 8.300 nan 0.000 0.485 133 I N -0.238 120.449 120.570 0.195 0.000 2.333 133 I HA -0.150 4.020 4.170 -0.000 0.000 0.246 133 I C 2.349 178.506 176.117 0.067 0.000 1.106 133 I CA 1.094 62.480 61.300 0.144 0.000 1.411 133 I CB -1.322 36.870 38.000 0.320 0.000 1.082 133 I HN 0.108 nan 8.210 nan 0.000 0.420 134 R N 0.340 120.906 120.500 0.110 0.000 2.152 134 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 134 R C 2.140 178.441 176.300 0.001 0.000 1.117 134 R CA 0.702 56.840 56.100 0.063 0.000 0.981 134 R CB -0.212 30.140 30.300 0.086 0.000 0.870 134 R HN 0.410 nan 8.270 nan 0.000 0.451 135 Q N 0.684 120.463 119.800 -0.036 0.000 2.226 135 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 135 Q C 1.129 177.078 176.000 -0.085 0.000 0.975 135 Q CA 1.503 57.263 55.803 -0.073 0.000 0.866 135 Q CB 0.283 28.943 28.738 -0.131 0.000 0.915 135 Q HN 0.057 nan 8.270 nan 0.000 0.440 136 K N -0.470 119.875 120.400 -0.092 0.000 2.244 136 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 136 K C 0.420 176.997 176.600 -0.038 0.000 1.052 136 K CA 0.395 56.637 56.287 -0.074 0.000 0.980 136 K CB 0.526 32.972 32.500 -0.090 0.000 0.838 136 K HN -0.177 nan 8.250 nan 0.000 0.481 137 R N 0.811 121.291 120.500 -0.033 0.000 2.545 137 R HA 0.163 4.503 4.340 -0.000 0.000 0.289 137 R C 0.618 176.907 176.300 -0.018 0.000 1.327 137 R CA -0.320 55.762 56.100 -0.029 0.000 1.040 137 R CB 0.211 30.476 30.300 -0.057 0.000 1.176 137 R HN 0.077 nan 8.270 nan 0.000 0.518 138 R N 1.766 122.261 120.500 -0.008 0.000 2.134 138 R HA -0.143 4.197 4.340 -0.000 0.000 0.248 138 R C 0.824 177.129 176.300 0.010 0.000 1.143 138 R CA 2.103 58.205 56.100 0.004 0.000 0.957 138 R CB -0.595 29.707 30.300 0.003 0.000 0.867 138 R HN 0.535 nan 8.270 nan 0.000 0.441 139 G N -0.234 108.563 108.800 -0.005 0.000 3.383 139 G HA2 0.353 4.312 3.960 -0.000 0.000 0.251 139 G HA3 0.353 4.312 3.960 -0.000 0.000 0.251 139 G C 1.251 176.129 174.900 -0.037 0.000 1.203 139 G CA 0.263 45.359 45.100 -0.006 0.000 0.852 139 G HN 0.535 nan 8.290 nan 0.000 0.531 140 A N 0.978 123.759 122.820 -0.064 0.000 1.901 140 A HA -0.073 4.246 4.320 -0.000 0.000 0.227 140 A C 0.696 178.054 177.584 -0.377 0.000 1.551 140 A CA 1.046 52.935 52.037 -0.246 0.000 0.769 140 A CB -0.650 18.236 19.000 -0.190 0.000 0.845 140 A HN 0.316 nan 8.150 nan 0.000 0.481 141 F N -0.589 119.345 119.950 -0.026 0.000 2.470 141 F HA 0.498 5.025 4.527 -0.001 0.000 0.329 141 F C 0.484 176.262 175.800 -0.037 0.000 1.072 141 F CA -0.754 57.222 58.000 -0.041 0.000 0.989 141 F CB 0.904 39.869 39.000 -0.059 0.000 1.193 141 F HN 0.501 nan 8.300 nan 0.000 0.481 142 N N -1.268 117.517 118.700 0.142 0.000 2.502 142 N HA 0.276 5.016 4.740 -0.000 0.000 0.280 142 N C 0.636 176.174 175.510 0.047 0.000 1.223 142 N CA -0.197 52.896 53.050 0.071 0.000 0.966 142 N CB 0.597 39.110 38.487 0.044 0.000 1.203 142 N HN 0.529 nan 8.380 nan 0.000 0.565 143 S N 0.312 116.029 115.700 0.028 0.000 2.359 143 S HA -0.283 4.187 4.470 -0.000 0.000 0.223 143 S C 1.357 175.948 174.600 -0.016 0.000 1.039 143 S CA 1.152 59.358 58.200 0.009 0.000 1.042 143 S CB -0.698 62.512 63.200 0.016 0.000 0.915 143 S HN 0.628 nan 8.310 nan 0.000 0.439 144 K N 1.223 121.626 120.400 0.004 0.000 2.074 144 K HA -0.165 4.154 4.320 -0.000 0.000 0.209 144 K C 2.685 179.226 176.600 -0.099 0.000 1.048 144 K CA 1.896 58.195 56.287 0.019 0.000 0.926 144 K CB -0.309 32.243 32.500 0.086 0.000 0.713 144 K HN 0.579 nan 8.250 nan 0.000 0.444 145 Q N 0.581 120.258 119.800 -0.205 0.000 2.119 145 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 145 Q C 2.206 177.803 176.000 -0.671 0.000 0.972 145 Q CA 0.965 56.368 55.803 -0.666 0.000 0.847 145 Q CB -0.052 28.559 28.738 -0.210 0.000 0.903 145 Q HN 0.282 nan 8.270 nan 0.000 0.433 146 L N 0.183 121.226 121.223 -0.299 0.000 2.083 146 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 146 L C 2.173 178.882 176.870 -0.268 0.000 1.083 146 L CA 0.572 55.274 54.840 -0.230 0.000 0.752 146 L CB -0.408 41.615 42.059 -0.060 0.000 0.899 146 L HN 0.302 nan 8.230 nan 0.000 0.433 147 L N -0.308 120.798 121.223 -0.195 0.000 2.046 147 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 147 L C 2.663 179.463 176.870 -0.117 0.000 1.077 147 L CA 2.163 56.926 54.840 -0.128 0.000 0.747 147 L CB -1.242 40.795 42.059 -0.036 0.000 0.896 147 L HN 0.460 nan 8.230 nan 0.000 0.432 148 Y N -2.519 117.712 120.300 -0.115 0.000 2.519 148 Y HA 0.066 4.616 4.550 -0.000 0.000 0.287 148 Y C 2.285 178.089 175.900 -0.160 0.000 1.128 148 Y CA 0.212 58.245 58.100 -0.112 0.000 1.282 148 Y CB -0.567 37.852 38.460 -0.067 0.000 1.027 148 Y HN -0.056 nan 8.280 nan 0.000 0.551 149 L N 0.841 121.900 121.223 -0.273 0.000 2.217 149 L HA -0.104 4.235 4.340 -0.000 0.000 0.211 149 L C 2.631 179.151 176.870 -0.582 0.000 1.107 149 L CA 1.380 56.043 54.840 -0.296 0.000 0.783 149 L CB -0.354 41.470 42.059 -0.392 0.000 0.919 149 L HN 0.365 nan 8.230 nan 0.000 0.442 150 E N 0.418 120.087 120.200 -0.885 0.000 2.150 150 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 150 E C 1.545 177.937 176.600 -0.348 0.000 0.985 150 E CA 1.022 56.812 56.400 -1.016 0.000 0.814 150 E CB 0.322 29.647 29.700 -0.624 0.000 0.752 150 E HN 0.151 nan 8.360 nan 0.000 0.466 151 K N -0.526 119.775 120.400 -0.165 0.000 2.367 151 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 151 K C -0.342 176.262 176.600 0.007 0.000 1.027 151 K CA -0.187 56.069 56.287 -0.051 0.000 1.075 151 K CB -0.086 32.404 32.500 -0.016 0.000 0.845 151 K HN 0.104 nan 8.250 nan 0.000 0.529 152 Y N 2.036 122.286 120.300 -0.083 0.000 2.632 152 Y HA -0.005 4.545 4.550 -0.000 0.000 0.329 152 Y C -0.397 175.491 175.900 -0.020 0.000 1.174 152 Y CA 0.049 58.127 58.100 -0.036 0.000 1.469 152 Y CB 0.397 38.849 38.460 -0.012 0.000 1.242 152 Y HN -0.124 nan 8.280 nan 0.000 0.540 153 R N 8.385 128.482 120.500 -0.672 0.000 2.247 153 R HA 0.288 4.627 4.340 -0.000 0.000 0.329 153 R C -2.403 173.413 176.300 -0.806 0.000 1.014 153 R CA -1.898 53.885 56.100 -0.527 0.000 0.907 153 R CB 0.515 30.647 30.300 -0.280 0.000 1.146 153 R HN 0.561 nan 8.270 nan 0.000 0.499 154 P HA 0.042 nan 4.420 nan 0.000 0.271 154 P C -0.559 176.667 177.300 -0.124 0.000 1.218 154 P CA -0.108 62.814 63.100 -0.297 0.000 0.780 154 P CB 1.158 32.896 31.700 0.063 0.000 0.901 158 L N 2.977 124.216 121.223 0.025 0.000 2.453 158 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 158 L C 0.407 177.145 176.870 -0.220 0.000 1.182 158 L CA 0.353 55.119 54.840 -0.124 0.000 0.858 158 L CB 0.350 42.342 42.059 -0.112 0.000 1.120 158 L HN -0.181 nan 8.230 nan 0.000 0.474 159 R N 2.613 122.871 120.500 -0.403 0.000 2.604 159 R HA 0.687 5.026 4.340 -0.000 0.000 0.287 159 R C -1.184 174.750 176.300 -0.610 0.000 0.970 159 R CA -0.494 55.428 56.100 -0.297 0.000 0.946 159 R CB 1.642 31.853 30.300 -0.149 0.000 1.127 159 R HN 0.294 nan 8.270 nan 0.000 0.473 160 F N 0.000 119.938 119.950 -0.019 0.000 2.286 160 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 160 F CA 0.000 57.974 58.000 -0.042 0.000 1.383 160 F CB 0.000 38.952 39.000 -0.080 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574