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 2pqs_1_A DATA FIRST_RESID 0 DATA SEQUENCE VcTEPLGLKD NTIPNKQITA SSYYKTWGLS AFSWFPYYAR LDNQGKFNAW DATA SEQUENCE TAQTNSASEW LQIDLGSQKR VTGIITQGAR DFGHIQYVAA YRVAYGDDGV DATA SEQUENCE TWTEYKDPGA SESKIFPGNM DNNSHKKNIF ETPFQARFVR IQPVAWHNRI DATA SEQUENCE TLRVELLGc 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.077 176.094 -0.029 0.000 1.182 0 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 0 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 1 c N 3.392 121.973 118.600 -0.031 0.000 0.168 1 c HA -0.285 4.285 4.570 -0.001 0.000 0.017 1 c C 1.970 176.029 174.090 -0.051 0.000 0.171 1 c CA 2.218 58.521 56.329 -0.043 0.000 0.499 1 c CB -1.425 41.055 42.510 -0.049 0.000 3.212 1 c HN 2.355 nan 8.230 nan 0.000 1.118 2 T N 0.500 115.011 114.554 -0.072 0.000 4.543 2 T HA -0.217 4.132 4.350 -0.001 0.000 0.313 2 T C -0.475 174.183 174.700 -0.070 0.000 1.051 2 T CA 1.785 63.836 62.100 -0.082 0.000 2.160 2 T CB -1.386 67.442 68.868 -0.066 0.000 1.904 2 T HN 0.858 nan 8.240 nan 0.000 0.924 3 E N 1.302 121.464 120.200 -0.064 0.000 2.248 3 E HA 0.424 4.773 4.350 -0.001 0.000 0.272 3 E C -2.595 173.971 176.600 -0.056 0.000 1.008 3 E CA -2.576 53.793 56.400 -0.051 0.000 0.856 3 E CB 0.801 30.477 29.700 -0.040 0.000 1.120 3 E HN 0.082 nan 8.360 nan 0.000 0.397 4 P HA -0.021 nan 4.420 nan 0.000 0.267 4 P C -0.121 177.156 177.300 -0.039 0.000 1.205 4 P CA 0.407 63.480 63.100 -0.044 0.000 0.765 4 P CB 0.439 32.120 31.700 -0.031 0.000 0.828 5 L N 2.337 123.535 121.223 -0.041 0.000 2.591 5 L HA 0.212 4.552 4.340 -0.001 0.000 0.228 5 L C 1.433 178.288 176.870 -0.025 0.000 1.133 5 L CA 0.747 55.566 54.840 -0.035 0.000 0.880 5 L CB -0.532 41.504 42.059 -0.037 0.000 1.033 5 L HN 0.734 nan 8.230 nan 0.000 0.450 6 G N -0.974 107.814 108.800 -0.019 0.000 2.183 6 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.168 6 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.168 6 G C 0.624 175.524 174.900 0.000 0.000 1.008 6 G CA -0.178 44.916 45.100 -0.011 0.000 0.677 6 G HN 0.188 nan 8.290 nan 0.000 0.498 7 L N 0.149 121.373 121.223 0.002 0.000 2.071 7 L HA 0.205 4.544 4.340 -0.001 0.000 0.201 7 L C 2.721 179.608 176.870 0.028 0.000 1.076 7 L CA 1.826 56.678 54.840 0.020 0.000 0.755 7 L CB -0.362 41.706 42.059 0.016 0.000 0.915 7 L HN 0.251 nan 8.230 nan 0.000 0.445 8 K N 0.709 121.118 120.400 0.015 0.000 2.026 8 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 8 K C 1.350 177.964 176.600 0.024 0.000 1.048 8 K CA 2.105 58.405 56.287 0.022 0.000 0.929 8 K CB -0.123 32.384 32.500 0.012 0.000 0.713 8 K HN 0.418 nan 8.250 nan 0.000 0.439 9 D N -0.765 119.644 120.400 0.014 0.000 2.336 9 D HA -0.048 4.592 4.640 -0.001 0.000 0.229 9 D C -0.377 175.930 176.300 0.012 0.000 1.061 9 D CA 0.308 54.315 54.000 0.011 0.000 0.875 9 D CB -0.390 40.413 40.800 0.004 0.000 0.904 9 D HN 0.330 nan 8.370 nan 0.000 0.525 10 N N -1.886 116.826 118.700 0.019 0.000 2.753 10 N HA -0.218 4.521 4.740 -0.001 0.000 0.251 10 N C 0.590 176.102 175.510 0.003 0.000 1.097 10 N CA 1.315 54.377 53.050 0.019 0.000 0.786 10 N CB -1.778 36.721 38.487 0.020 0.000 1.137 10 N HN 0.215 nan 8.380 nan 0.000 0.566 11 T N -0.112 114.441 114.554 -0.001 0.000 2.833 11 T HA -0.011 4.338 4.350 -0.001 0.000 0.269 11 T C 0.856 175.548 174.700 -0.014 0.000 1.054 11 T CA 0.778 62.872 62.100 -0.010 0.000 1.135 11 T CB 0.054 68.915 68.868 -0.012 0.000 0.869 11 T HN 0.295 nan 8.240 nan 0.000 0.466 12 I N 3.884 124.448 120.570 -0.010 0.000 2.337 12 I HA 0.195 4.364 4.170 -0.001 0.000 0.291 12 I C -1.968 174.141 176.117 -0.013 0.000 1.046 12 I CA -2.481 58.811 61.300 -0.014 0.000 1.324 12 I CB 1.169 39.164 38.000 -0.008 0.000 1.409 12 I HN 0.024 nan 8.210 nan 0.000 0.494 13 P HA 0.091 nan 4.420 nan 0.000 0.272 13 P C -0.160 177.103 177.300 -0.061 0.000 1.230 13 P CA -0.223 62.846 63.100 -0.051 0.000 0.788 13 P CB 0.844 32.509 31.700 -0.059 0.000 0.949 14 N N 1.731 120.345 118.700 -0.142 0.000 2.069 14 N HA -0.186 4.554 4.740 -0.001 0.000 0.191 14 N C 1.645 177.065 175.510 -0.150 0.000 1.031 14 N CA 1.721 54.623 53.050 -0.247 0.000 0.852 14 N CB -0.719 37.301 38.487 -0.778 0.000 1.018 14 N HN 0.583 nan 8.380 nan 0.000 0.423 15 K N 0.617 120.924 120.400 -0.155 0.000 2.286 15 K HA -0.150 4.170 4.320 -0.001 0.000 0.203 15 K C 1.373 177.983 176.600 0.016 0.000 1.045 15 K CA 1.346 57.594 56.287 -0.065 0.000 0.935 15 K CB -0.225 32.237 32.500 -0.063 0.000 0.737 15 K HN 0.242 nan 8.250 nan 0.000 0.460 16 Q N 0.439 120.245 119.800 0.010 0.000 2.403 16 Q HA 0.228 4.568 4.340 -0.001 0.000 0.203 16 Q C -0.242 175.801 176.000 0.072 0.000 0.932 16 Q CA 0.161 55.985 55.803 0.035 0.000 0.945 16 Q CB 0.264 28.994 28.738 -0.013 0.000 1.045 16 Q HN 0.372 nan 8.270 nan 0.000 0.511 17 I N 1.117 121.743 120.570 0.094 0.000 2.382 17 I HA 0.255 4.425 4.170 -0.001 0.000 0.286 17 I C -0.053 176.125 176.117 0.102 0.000 1.002 17 I CA -0.563 60.798 61.300 0.100 0.000 1.135 17 I CB 1.681 39.743 38.000 0.102 0.000 1.288 17 I HN -0.056 nan 8.210 nan 0.000 0.448 18 T N 2.445 117.057 114.554 0.097 0.000 2.831 18 T HA 0.964 5.313 4.350 -0.001 0.000 0.287 18 T C -0.560 174.088 174.700 -0.088 0.000 1.070 18 T CA -0.914 61.231 62.100 0.074 0.000 1.010 18 T CB 2.474 71.476 68.868 0.223 0.000 1.264 18 T HN 0.685 nan 8.240 nan 0.000 0.532 19 A N 0.191 122.838 122.820 -0.289 0.000 2.599 19 A HA 0.708 5.027 4.320 -0.001 0.000 0.290 19 A C 1.057 177.896 177.584 -1.241 0.000 1.101 19 A CA -0.131 51.374 52.037 -0.885 0.000 0.674 19 A CB 0.743 19.133 19.000 -1.016 0.000 1.277 19 A HN 1.420 nan 8.150 nan 0.000 0.419 20 S N 0.076 114.613 115.700 -1.938 0.000 2.400 20 S HA 0.153 4.623 4.470 -0.001 0.000 0.232 20 S C 0.872 175.196 174.600 -0.460 0.000 1.025 20 S CA 1.516 58.896 58.200 -1.367 0.000 0.993 20 S CB -0.690 61.761 63.200 -1.247 0.000 0.808 20 S HN 2.482 nan 8.310 nan 0.000 0.478 21 S N -0.737 114.832 115.700 -0.219 0.000 2.656 21 S HA 0.598 5.067 4.470 -0.001 0.000 0.265 21 S C -1.485 173.266 174.600 0.252 0.000 1.110 21 S CA -0.921 57.235 58.200 -0.073 0.000 0.821 21 S CB 0.513 63.635 63.200 -0.130 0.000 1.099 21 S HN 0.970 nan 8.310 nan 0.000 0.471 22 Y N -1.126 119.268 120.300 0.158 0.000 2.597 22 Y HA 0.819 5.369 4.550 -0.001 0.000 0.340 22 Y C -1.317 174.634 175.900 0.085 0.000 1.097 22 Y CA -1.624 56.592 58.100 0.192 0.000 1.037 22 Y CB 0.275 38.910 38.460 0.292 0.000 1.305 22 Y HN 0.914 nan 8.280 nan 0.000 0.463 23 Y N 2.174 122.551 120.300 0.128 0.000 2.320 23 Y HA 0.609 5.159 4.550 -0.001 0.000 0.324 23 Y C -0.811 175.254 175.900 0.276 0.000 1.190 23 Y CA -1.039 57.091 58.100 0.049 0.000 1.215 23 Y CB 1.335 39.681 38.460 -0.189 0.000 1.221 23 Y HN 0.673 nan 8.280 nan 0.000 0.486 24 K N 3.715 123.833 120.400 -0.469 0.000 2.502 24 K HA 0.278 4.597 4.320 -0.001 0.000 0.254 24 K C -0.997 175.272 176.600 -0.551 0.000 0.947 24 K CA -0.707 55.410 56.287 -0.282 0.000 0.834 24 K CB 1.466 33.869 32.500 -0.163 0.000 1.112 24 K HN 0.608 nan 8.250 nan 0.000 0.427 25 T N 2.816 117.302 114.554 -0.114 0.000 2.867 25 T HA -0.054 4.296 4.350 -0.001 0.000 0.297 25 T C 0.141 174.876 174.700 0.057 0.000 0.989 25 T CA 0.315 62.347 62.100 -0.115 0.000 1.159 25 T CB 0.002 68.901 68.868 0.051 0.000 0.928 25 T HN 0.622 nan 8.240 nan 0.000 0.538 26 W N 1.621 122.972 121.300 0.085 0.000 3.834 26 W HA -0.261 4.399 4.660 -0.001 0.000 0.320 26 W C 1.265 177.789 176.519 0.007 0.000 1.201 26 W CA 1.091 58.487 57.345 0.085 0.000 0.701 26 W CB -2.369 27.197 29.460 0.177 0.000 2.264 26 W HN 1.325 nan 8.180 nan 0.000 1.413 27 G N -0.219 108.628 108.800 0.079 0.000 2.166 27 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.260 27 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.260 27 G C 0.150 175.053 174.900 0.006 0.000 0.986 27 G CA 0.375 45.477 45.100 0.004 0.000 0.683 27 G HN 0.318 nan 8.290 nan 0.000 0.527 28 L N 0.870 122.114 121.223 0.036 0.000 2.281 28 L HA 0.414 4.754 4.340 -0.001 0.000 0.285 28 L C 1.870 178.650 176.870 -0.150 0.000 1.074 28 L CA 0.194 54.987 54.840 -0.079 0.000 0.817 28 L CB 1.511 43.462 42.059 -0.180 0.000 1.168 28 L HN 0.163 nan 8.230 nan 0.000 0.434 29 S N 2.706 118.329 115.700 -0.128 0.000 2.420 29 S HA -0.201 4.269 4.470 -0.001 0.000 0.237 29 S C 1.873 176.368 174.600 -0.175 0.000 1.023 29 S CA 1.668 59.814 58.200 -0.091 0.000 0.991 29 S CB 0.094 63.285 63.200 -0.014 0.000 0.792 29 S HN 0.814 nan 8.310 nan 0.000 0.488 30 A N -0.202 122.437 122.820 -0.302 0.000 2.066 30 A HA 0.209 4.529 4.320 -0.001 0.000 0.218 30 A C 0.763 178.102 177.584 -0.409 0.000 1.157 30 A CA 0.602 52.423 52.037 -0.360 0.000 0.670 30 A CB -0.329 18.361 19.000 -0.518 0.000 0.804 30 A HN 0.543 nan 8.150 nan 0.000 0.453 31 F N 0.888 120.552 119.950 -0.478 0.000 2.983 31 F HA 0.342 4.868 4.527 -0.000 0.000 0.307 31 F C 0.492 175.894 175.800 -0.664 0.000 1.218 31 F CA -1.314 56.138 58.000 -0.915 0.000 1.323 31 F CB -0.660 37.971 39.000 -0.616 0.000 0.989 31 F HN -0.127 nan 8.300 nan 0.000 0.509 32 S N -0.318 115.075 115.700 -0.511 0.000 2.523 32 S HA 0.103 4.573 4.470 -0.001 0.000 0.275 32 S C -0.407 173.825 174.600 -0.613 0.000 1.281 32 S CA -0.397 57.429 58.200 -0.622 0.000 1.050 32 S CB 0.359 62.680 63.200 -1.465 0.000 0.937 32 S HN 0.347 nan 8.310 nan 0.000 0.492 33 W N 3.693 124.868 121.300 -0.208 0.000 1.738 33 W HA 0.373 5.032 4.660 -0.001 0.000 0.399 33 W C -0.298 176.136 176.519 -0.142 0.000 0.744 33 W CA -1.029 56.340 57.345 0.039 0.000 1.695 33 W CB -0.861 28.684 29.460 0.142 0.000 1.820 33 W HN 0.556 nan 8.180 nan 0.000 0.262 34 F N 4.422 124.083 119.950 -0.481 0.000 2.629 34 F HA -0.083 4.444 4.527 -0.001 0.000 0.369 34 F C -0.346 175.070 175.800 -0.639 0.000 1.125 34 F CA -1.265 56.071 58.000 -1.107 0.000 1.330 34 F CB 0.465 38.155 39.000 -2.184 0.000 1.071 34 F HN 0.094 nan 8.300 nan 0.000 0.595 35 P HA -0.231 nan 4.420 nan 0.000 0.218 35 P C 0.700 177.911 177.300 -0.149 0.000 1.148 35 P CA 1.743 64.695 63.100 -0.247 0.000 0.822 35 P CB -0.357 31.106 31.700 -0.394 0.000 0.784 36 Y N -3.576 116.681 120.300 -0.070 0.000 2.519 36 Y HA 0.131 4.680 4.550 -0.001 0.000 0.311 36 Y C 1.766 177.785 175.900 0.199 0.000 1.207 36 Y CA -0.600 57.496 58.100 -0.007 0.000 1.289 36 Y CB -1.993 36.415 38.460 -0.087 0.000 1.059 36 Y HN 0.007 nan 8.280 nan 0.000 0.507 37 Y N 0.205 120.605 120.300 0.166 0.000 2.449 37 Y HA 0.442 4.991 4.550 -0.001 0.000 0.254 37 Y C 1.676 177.695 175.900 0.198 0.000 1.140 37 Y CA -0.270 57.950 58.100 0.199 0.000 1.272 37 Y CB 0.479 39.044 38.460 0.176 0.000 1.114 37 Y HN 0.223 nan 8.280 nan 0.000 0.525 38 A N 1.584 124.613 122.820 0.350 0.000 2.810 38 A HA 0.137 4.456 4.320 -0.001 0.000 0.247 38 A C 0.191 177.884 177.584 0.182 0.000 1.576 38 A CA -0.072 52.132 52.037 0.277 0.000 1.294 38 A CB -0.908 18.248 19.000 0.260 0.000 0.976 38 A HN 0.303 nan 8.150 nan 0.000 0.631 39 R N -0.402 120.205 120.500 0.178 0.000 2.407 39 R HA 0.447 4.786 4.340 -0.001 0.000 0.303 39 R C -0.500 175.847 176.300 0.080 0.000 0.981 39 R CA -0.940 55.228 56.100 0.113 0.000 0.905 39 R CB 1.339 31.711 30.300 0.119 0.000 1.099 39 R HN 0.388 nan 8.270 nan 0.000 0.459 40 L N 3.756 124.996 121.223 0.028 0.000 2.578 40 L HA -0.119 4.220 4.340 -0.001 0.000 0.279 40 L C 0.041 176.934 176.870 0.039 0.000 1.227 40 L CA 1.298 56.129 54.840 -0.014 0.000 0.900 40 L CB -0.034 41.960 42.059 -0.109 0.000 1.144 40 L HN 0.745 nan 8.230 nan 0.000 0.496 41 D N 1.662 122.114 120.400 0.087 0.000 3.059 41 D HA -0.290 4.349 4.640 -0.001 0.000 0.220 41 D C 0.343 176.691 176.300 0.079 0.000 1.169 41 D CA 1.012 55.085 54.000 0.122 0.000 0.902 41 D CB -1.214 39.668 40.800 0.137 0.000 1.116 41 D HN 0.852 nan 8.370 nan 0.000 0.417 42 N N 0.847 119.592 118.700 0.075 0.000 2.447 42 N HA -0.033 4.707 4.740 -0.001 0.000 0.263 42 N C -0.019 175.511 175.510 0.034 0.000 1.226 42 N CA 0.286 53.369 53.050 0.055 0.000 0.906 42 N CB 0.477 39.011 38.487 0.077 0.000 1.060 42 N HN 0.005 nan 8.380 nan 0.000 0.468 43 Q N 1.526 121.330 119.800 0.007 0.000 2.215 43 Q HA 0.635 4.974 4.340 -0.001 0.000 0.256 43 Q C 0.394 176.366 176.000 -0.047 0.000 0.972 43 Q CA -0.582 55.215 55.803 -0.010 0.000 0.889 43 Q CB 1.961 30.695 28.738 -0.006 0.000 1.281 43 Q HN 0.918 nan 8.270 nan 0.000 0.456 44 G N 0.609 109.372 108.800 -0.061 0.000 2.315 44 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.296 44 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.296 44 G C -0.321 174.485 174.900 -0.157 0.000 1.289 44 G CA -0.547 44.493 45.100 -0.099 0.000 0.996 44 G HN 0.418 nan 8.290 nan 0.000 0.487 45 K N -0.939 119.316 120.400 -0.241 0.000 2.334 45 K HA 0.299 4.618 4.320 -0.001 0.000 0.195 45 K C 0.083 176.084 176.600 -0.998 0.000 1.045 45 K CA 0.762 56.747 56.287 -0.503 0.000 1.004 45 K CB 0.470 32.653 32.500 -0.530 0.000 0.837 45 K HN 0.258 nan 8.250 nan 0.000 0.510 46 F N 2.198 121.797 119.950 -0.585 0.000 2.577 46 F HA 0.151 4.678 4.527 -0.000 0.000 0.342 46 F C 0.314 175.704 175.800 -0.684 0.000 1.479 46 F CA -1.056 56.251 58.000 -1.155 0.000 1.110 46 F CB 0.325 38.695 39.000 -1.050 0.000 1.306 46 F HN -0.038 nan 8.300 nan 0.000 0.554 47 N N 1.126 119.682 118.700 -0.240 0.000 2.389 47 N HA 0.497 5.236 4.740 -0.001 0.000 0.237 47 N C -0.201 175.432 175.510 0.205 0.000 1.148 47 N CA 0.202 53.221 53.050 -0.051 0.000 0.854 47 N CB 0.415 38.889 38.487 -0.023 0.000 1.115 47 N HN 0.314 nan 8.380 nan 0.000 0.492 48 A N -0.616 122.462 122.820 0.430 0.000 2.566 48 A HA 0.453 4.772 4.320 -0.001 0.000 0.290 48 A C -2.290 175.694 177.584 0.667 0.000 1.071 48 A CA -1.068 51.281 52.037 0.521 0.000 0.658 48 A CB 0.242 19.495 19.000 0.422 0.000 1.285 48 A HN 0.302 nan 8.150 nan 0.000 0.427 49 W N 1.233 122.717 121.300 0.307 0.000 2.365 49 W HA 0.695 5.354 4.660 -0.001 0.000 0.316 49 W C -0.795 175.811 176.519 0.145 0.000 1.164 49 W CA 0.223 57.699 57.345 0.219 0.000 1.204 49 W CB 1.504 31.021 29.460 0.095 0.000 1.213 49 W HN 0.627 nan 8.180 nan 0.000 0.539 50 T N 5.677 119.811 114.554 -0.701 0.000 2.937 50 T HA 0.594 4.943 4.350 -0.001 0.000 0.297 50 T C -0.117 173.893 174.700 -1.151 0.000 0.991 50 T CA -0.496 61.019 62.100 -0.975 0.000 0.990 50 T CB 1.102 69.517 68.868 -0.754 0.000 0.991 50 T HN 0.640 nan 8.240 nan 0.000 0.440 51 A N 2.319 124.292 122.820 -1.411 0.000 2.466 51 A HA 0.189 4.508 4.320 -0.001 0.000 0.238 51 A C 1.608 178.968 177.584 -0.372 0.000 1.074 51 A CA -0.090 51.494 52.037 -0.755 0.000 0.774 51 A CB 0.170 18.779 19.000 -0.651 0.000 1.015 51 A HN 0.989 nan 8.150 nan 0.000 0.498 52 Q N -0.101 119.607 119.800 -0.153 0.000 2.084 52 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 52 Q C 0.796 176.734 176.000 -0.104 0.000 0.978 52 Q CA 1.761 57.532 55.803 -0.052 0.000 0.844 52 Q CB 0.040 28.721 28.738 -0.096 0.000 0.898 52 Q HN 0.850 nan 8.270 nan 0.000 0.426 53 T N -0.268 114.173 114.554 -0.188 0.000 2.916 53 T HA 0.302 4.652 4.350 -0.001 0.000 0.292 53 T C -1.023 173.478 174.700 -0.332 0.000 1.055 53 T CA -0.949 61.029 62.100 -0.203 0.000 1.009 53 T CB 1.163 69.955 68.868 -0.126 0.000 1.118 53 T HN 0.104 nan 8.240 nan 0.000 0.497 54 N N 3.149 121.648 118.700 -0.335 0.000 3.083 54 N HA 0.287 5.026 4.740 -0.001 0.000 0.260 54 N C -0.395 174.933 175.510 -0.302 0.000 1.163 54 N CA -0.212 52.510 53.050 -0.547 0.000 1.060 54 N CB 0.823 39.051 38.487 -0.432 0.000 1.345 54 N HN 0.700 nan 8.380 nan 0.000 0.515 55 S N -0.894 114.628 115.700 -0.296 0.000 2.726 55 S HA 0.694 5.163 4.470 -0.001 0.000 0.308 55 S C 0.923 175.532 174.600 0.015 0.000 1.115 55 S CA -0.752 57.427 58.200 -0.034 0.000 0.965 55 S CB 1.918 65.108 63.200 -0.016 0.000 1.145 55 S HN 0.224 nan 8.310 nan 0.000 0.532 56 A N 0.546 123.474 122.820 0.179 0.000 2.208 56 A HA 0.240 4.560 4.320 -0.001 0.000 0.209 56 A C 1.625 179.304 177.584 0.158 0.000 1.161 56 A CA 0.682 52.859 52.037 0.233 0.000 0.782 56 A CB -0.861 18.273 19.000 0.223 0.000 0.816 56 A HN 1.228 nan 8.150 nan 0.000 0.477 57 S N -0.254 115.513 115.700 0.112 0.000 2.582 57 S HA 0.192 4.661 4.470 -0.001 0.000 0.234 57 S C -0.006 174.694 174.600 0.166 0.000 0.961 57 S CA -0.534 57.750 58.200 0.140 0.000 0.953 57 S CB 0.062 63.334 63.200 0.120 0.000 0.800 57 S HN 0.373 nan 8.310 nan 0.000 0.471 58 E N 2.486 122.739 120.200 0.087 0.000 2.374 58 E HA 0.336 4.686 4.350 -0.001 0.000 0.260 58 E C -0.067 176.639 176.600 0.178 0.000 1.101 58 E CA -0.328 56.090 56.400 0.030 0.000 0.907 58 E CB 0.590 30.290 29.700 -0.001 0.000 1.014 58 E HN 0.697 nan 8.360 nan 0.000 0.427 59 W N 0.726 122.084 121.300 0.095 0.000 3.248 59 W HA 0.480 5.140 4.660 -0.001 0.000 0.311 59 W C -1.892 174.409 176.519 -0.364 0.000 1.258 59 W CA -0.920 56.379 57.345 -0.077 0.000 1.191 59 W CB 0.351 29.707 29.460 -0.173 0.000 1.389 59 W HN 0.302 nan 8.180 nan 0.000 0.561 60 L N 2.704 123.865 121.223 -0.104 0.000 2.325 60 L HA 0.435 4.774 4.340 -0.001 0.000 0.281 60 L C -0.308 176.577 176.870 0.025 0.000 1.004 60 L CA -0.431 54.163 54.840 -0.411 0.000 0.823 60 L CB 1.820 43.557 42.059 -0.537 0.000 1.236 60 L HN 0.545 nan 8.230 nan 0.000 0.415 61 Q N 4.838 124.736 119.800 0.164 0.000 2.316 61 Q HA 0.636 4.976 4.340 -0.001 0.000 0.264 61 Q C -1.559 174.547 176.000 0.176 0.000 0.987 61 Q CA -0.559 55.378 55.803 0.224 0.000 0.852 61 Q CB 1.568 30.519 28.738 0.354 0.000 1.287 61 Q HN 0.755 nan 8.270 nan 0.000 0.448 62 I N 3.162 123.842 120.570 0.184 0.000 2.418 62 I HA 0.205 4.374 4.170 -0.001 0.000 0.287 62 I C -0.874 175.293 176.117 0.083 0.000 1.008 62 I CA -0.792 60.579 61.300 0.118 0.000 1.104 62 I CB 1.776 39.823 38.000 0.078 0.000 1.264 62 I HN 0.586 nan 8.210 nan 0.000 0.438 63 D N 7.051 127.437 120.400 -0.023 0.000 2.428 63 D HA 0.223 4.862 4.640 -0.001 0.000 0.221 63 D C 0.853 176.997 176.300 -0.259 0.000 1.123 63 D CA -0.161 53.636 54.000 -0.337 0.000 0.869 63 D CB 1.077 41.726 40.800 -0.252 0.000 1.032 63 D HN 0.459 nan 8.370 nan 0.000 0.506 64 L N 3.145 124.208 121.223 -0.267 0.000 2.450 64 L HA 0.028 4.368 4.340 -0.001 0.000 0.224 64 L C 1.985 178.763 176.870 -0.154 0.000 1.149 64 L CA 0.887 55.637 54.840 -0.150 0.000 0.816 64 L CB -0.367 41.633 42.059 -0.097 0.000 0.932 64 L HN 0.772 nan 8.230 nan 0.000 0.449 65 G N -0.220 108.441 108.800 -0.232 0.000 2.284 65 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.247 65 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.247 65 G C 0.321 175.151 174.900 -0.117 0.000 1.012 65 G CA 0.340 45.347 45.100 -0.154 0.000 0.618 65 G HN 0.571 nan 8.290 nan 0.000 0.521 66 S N -1.205 114.428 115.700 -0.112 0.000 2.611 66 S HA 0.622 5.091 4.470 -0.001 0.000 0.268 66 S C -1.025 173.551 174.600 -0.041 0.000 1.156 66 S CA -0.635 57.530 58.200 -0.058 0.000 0.817 66 S CB 1.635 64.814 63.200 -0.036 0.000 1.122 66 S HN 0.419 nan 8.310 nan 0.000 0.466 67 Q N 1.298 121.095 119.800 -0.005 0.000 2.274 67 Q HA 0.399 4.739 4.340 -0.001 0.000 0.280 67 Q C -0.421 175.581 176.000 0.005 0.000 1.047 67 Q CA 0.737 56.552 55.803 0.019 0.000 0.907 67 Q CB 0.483 29.240 28.738 0.032 0.000 1.171 67 Q HN 0.553 nan 8.270 nan 0.000 0.381 68 K N 2.132 122.537 120.400 0.008 0.000 2.509 68 K HA 0.480 4.800 4.320 -0.001 0.000 0.266 68 K C -0.709 175.871 176.600 -0.034 0.000 0.987 68 K CA -1.031 55.247 56.287 -0.016 0.000 0.868 68 K CB 1.865 34.348 32.500 -0.029 0.000 1.421 68 K HN 0.298 nan 8.250 nan 0.000 0.444 69 R N 0.979 121.444 120.500 -0.059 0.000 2.234 69 R HA 0.272 4.611 4.340 -0.001 0.000 0.324 69 R C -0.764 175.437 176.300 -0.166 0.000 1.054 69 R CA -0.317 55.722 56.100 -0.101 0.000 0.912 69 R CB 0.810 31.067 30.300 -0.071 0.000 1.030 69 R HN 0.174 nan 8.270 nan 0.000 0.455 70 V N 3.262 122.981 119.914 -0.325 0.000 2.334 70 V HA 0.175 4.294 4.120 -0.001 0.000 0.281 70 V C 0.963 176.836 176.094 -0.369 0.000 1.016 70 V CA -0.422 61.642 62.300 -0.394 0.000 0.832 70 V CB 1.304 32.770 31.823 -0.596 0.000 0.999 70 V HN 1.012 nan 8.190 nan 0.000 0.439 71 T N 0.587 115.001 114.554 -0.234 0.000 3.015 71 T HA 0.475 4.825 4.350 -0.001 0.000 0.250 71 T C 0.757 175.141 174.700 -0.527 0.000 1.057 71 T CA 0.564 62.543 62.100 -0.203 0.000 1.066 71 T CB 0.787 69.564 68.868 -0.151 0.000 0.959 71 T HN 0.937 nan 8.240 nan 0.000 0.488 72 G N 0.363 108.725 108.800 -0.730 0.000 2.619 72 G HA2 0.658 4.617 3.960 -0.001 0.000 0.305 72 G HA3 0.658 4.617 3.960 -0.001 0.000 0.305 72 G C -2.213 172.227 174.900 -0.767 0.000 1.330 72 G CA -0.692 43.751 45.100 -1.095 0.000 0.789 72 G HN 0.525 nan 8.290 nan 0.000 0.487 73 I N -1.038 119.195 120.570 -0.561 0.000 2.908 73 I HA 0.690 4.860 4.170 -0.001 0.000 0.300 73 I C -1.724 174.291 176.117 -0.170 0.000 1.385 73 I CA -1.307 59.833 61.300 -0.268 0.000 1.004 73 I CB 2.219 40.129 38.000 -0.151 0.000 1.309 73 I HN 0.485 nan 8.210 nan 0.000 0.449 74 I N 4.921 125.413 120.570 -0.130 0.000 2.569 74 I HA 0.495 4.664 4.170 -0.001 0.000 0.290 74 I C -0.623 175.428 176.117 -0.111 0.000 1.088 74 I CA -0.438 60.792 61.300 -0.117 0.000 1.047 74 I CB 2.362 40.254 38.000 -0.181 0.000 1.237 74 I HN 0.636 nan 8.210 nan 0.000 0.421 75 T N 1.730 116.250 114.554 -0.057 0.000 2.901 75 T HA 0.741 5.090 4.350 -0.001 0.000 0.293 75 T C -0.832 173.878 174.700 0.016 0.000 1.084 75 T CA -0.780 61.303 62.100 -0.028 0.000 1.008 75 T CB 2.629 71.492 68.868 -0.008 0.000 1.170 75 T HN 0.634 nan 8.240 nan 0.000 0.509 76 Q N -0.651 119.181 119.800 0.052 0.000 2.511 76 Q HA 0.638 4.978 4.340 -0.001 0.000 0.289 76 Q C 0.110 176.187 176.000 0.129 0.000 1.021 76 Q CA -1.217 54.642 55.803 0.094 0.000 0.785 76 Q CB 2.375 31.180 28.738 0.113 0.000 1.472 76 Q HN 0.993 nan 8.270 nan 0.000 0.411 77 G N 0.067 108.955 108.800 0.147 0.000 2.882 77 G HA2 0.847 4.806 3.960 -0.001 0.000 0.164 77 G HA3 0.847 4.806 3.960 -0.001 0.000 0.164 77 G C -1.029 173.956 174.900 0.141 0.000 1.429 77 G CA 0.036 45.252 45.100 0.194 0.000 1.059 77 G HN 0.718 nan 8.290 nan 0.000 0.581 78 A N -1.698 121.194 122.820 0.120 0.000 2.569 78 A HA 0.645 4.965 4.320 -0.001 0.000 0.292 78 A C -0.683 176.938 177.584 0.062 0.000 1.032 78 A CA -0.539 51.561 52.037 0.105 0.000 0.669 78 A CB 0.871 19.965 19.000 0.156 0.000 1.290 78 A HN 0.833 nan 8.150 nan 0.000 0.422 79 R N 0.407 120.946 120.500 0.064 0.000 2.457 79 R HA 0.568 4.908 4.340 -0.001 0.000 0.284 79 R C -1.423 174.889 176.300 0.020 0.000 1.024 79 R CA -0.164 55.956 56.100 0.034 0.000 1.025 79 R CB 0.966 31.280 30.300 0.025 0.000 1.063 79 R HN 0.650 nan 8.270 nan 0.000 0.493 80 D N 3.638 124.024 120.400 -0.024 0.000 2.358 80 D HA 0.292 4.931 4.640 -0.001 0.000 0.253 80 D C 0.316 176.598 176.300 -0.030 0.000 1.288 80 D CA 0.798 54.763 54.000 -0.058 0.000 0.950 80 D CB 0.259 40.913 40.800 -0.244 0.000 1.197 80 D HN 0.564 nan 8.370 nan 0.000 0.550 81 F N 1.121 121.044 119.950 -0.045 0.000 2.192 81 F HA -0.298 4.229 4.527 -0.001 0.000 0.317 81 F C 1.645 177.411 175.800 -0.057 0.000 1.454 81 F CA 0.700 58.671 58.000 -0.048 0.000 0.932 81 F CB -1.547 37.436 39.000 -0.029 0.000 4.108 81 F HN 0.554 nan 8.300 nan 0.000 0.138 82 G N 0.718 109.458 108.800 -0.101 0.000 3.562 82 G HA2 0.466 4.426 3.960 -0.001 0.000 0.279 82 G HA3 0.466 4.426 3.960 -0.001 0.000 0.279 82 G C -0.235 174.426 174.900 -0.398 0.000 1.314 82 G CA 1.076 46.049 45.100 -0.212 0.000 1.189 82 G HN 1.413 nan 8.290 nan 0.000 0.562 83 H N -0.211 118.844 119.070 -0.025 0.000 2.954 83 H HA 0.242 4.797 4.556 -0.001 0.000 0.361 83 H C -0.327 174.993 175.328 -0.014 0.000 1.122 83 H CA -0.787 55.249 56.048 -0.019 0.000 1.217 83 H CB 2.262 31.990 29.762 -0.056 0.000 1.776 83 H HN 0.260 nan 8.280 nan 0.000 0.533 84 I N 0.573 121.262 120.570 0.198 0.000 2.440 84 I HA 0.504 4.673 4.170 -0.001 0.000 0.294 84 I C -0.814 175.391 176.117 0.146 0.000 0.995 84 I CA -0.460 60.925 61.300 0.142 0.000 1.306 84 I CB 1.187 39.267 38.000 0.133 0.000 1.407 84 I HN 0.399 nan 8.210 nan 0.000 0.501 85 Q N 6.002 125.847 119.800 0.074 0.000 2.305 85 Q HA 0.579 4.919 4.340 -0.001 0.000 0.271 85 Q C -1.776 174.261 176.000 0.061 0.000 1.046 85 Q CA -0.724 55.061 55.803 -0.030 0.000 0.798 85 Q CB 2.483 31.105 28.738 -0.193 0.000 1.286 85 Q HN 0.781 nan 8.270 nan 0.000 0.435 86 Y N -2.581 117.769 120.300 0.083 0.000 2.641 86 Y HA 0.603 5.153 4.550 -0.000 0.000 0.333 86 Y C -1.690 174.311 175.900 0.168 0.000 1.174 86 Y CA -1.369 56.783 58.100 0.087 0.000 1.057 86 Y CB 0.469 38.968 38.460 0.066 0.000 1.322 86 Y HN 0.298 nan 8.280 nan 0.000 0.457 87 V N 2.786 122.959 119.914 0.432 0.000 2.406 87 V HA 0.548 4.667 4.120 -0.001 0.000 0.272 87 V C 0.878 177.306 176.094 0.556 0.000 1.043 87 V CA 0.352 62.912 62.300 0.433 0.000 0.915 87 V CB 0.543 32.583 31.823 0.361 0.000 0.988 87 V HN 1.120 nan 8.190 nan 0.000 0.466 88 A N 4.286 127.402 122.820 0.493 0.000 2.021 88 A HA 0.664 4.984 4.320 -0.001 0.000 0.216 88 A C 1.053 178.816 177.584 0.297 0.000 1.163 88 A CA 1.007 53.298 52.037 0.424 0.000 0.676 88 A CB 0.127 19.334 19.000 0.345 0.000 0.818 88 A HN 1.138 nan 8.150 nan 0.000 0.453 89 A N -1.286 121.720 122.820 0.310 0.000 2.549 89 A HA 0.717 5.036 4.320 -0.001 0.000 0.297 89 A C -0.880 176.913 177.584 0.348 0.000 1.061 89 A CA -0.401 51.763 52.037 0.211 0.000 0.690 89 A CB 0.761 19.834 19.000 0.122 0.000 1.287 89 A HN 1.226 nan 8.150 nan 0.000 0.402 90 Y N -1.260 119.216 120.300 0.294 0.000 2.713 90 Y HA 0.816 5.365 4.550 -0.001 0.000 0.335 90 Y C -0.730 175.415 175.900 0.407 0.000 1.222 90 Y CA -1.224 57.062 58.100 0.310 0.000 1.061 90 Y CB 0.843 39.471 38.460 0.279 0.000 1.314 90 Y HN 0.715 nan 8.280 nan 0.000 0.453 91 R N 0.860 121.705 120.500 0.576 0.000 2.828 91 R HA 0.853 5.192 4.340 -0.001 0.000 0.264 91 R C -1.625 175.021 176.300 0.577 0.000 1.022 91 R CA -1.358 55.061 56.100 0.533 0.000 1.021 91 R CB 2.464 32.945 30.300 0.301 0.000 1.163 91 R HN 0.541 nan 8.270 nan 0.000 0.494 92 V N 1.159 121.402 119.914 0.548 0.000 2.531 92 V HA 0.679 4.799 4.120 -0.001 0.000 0.301 92 V C -0.639 175.604 176.094 0.248 0.000 1.034 92 V CA -0.673 61.840 62.300 0.355 0.000 0.865 92 V CB 1.653 33.618 31.823 0.238 0.000 0.995 92 V HN 0.936 nan 8.190 nan 0.000 0.424 93 A N 4.738 127.643 122.820 0.141 0.000 2.380 93 A HA 1.050 5.370 4.320 -0.001 0.000 0.315 93 A C -1.322 176.406 177.584 0.240 0.000 1.101 93 A CA -0.546 51.517 52.037 0.043 0.000 0.771 93 A CB 1.783 20.731 19.000 -0.086 0.000 1.287 93 A HN 1.258 nan 8.150 nan 0.000 0.436 94 Y N -1.475 118.958 120.300 0.222 0.000 2.638 94 Y HA 0.875 5.425 4.550 -0.001 0.000 0.335 94 Y C -0.009 175.975 175.900 0.140 0.000 1.155 94 Y CA -0.700 57.556 58.100 0.261 0.000 1.046 94 Y CB 0.803 39.187 38.460 -0.126 0.000 1.303 94 Y HN 1.405 nan 8.280 nan 0.000 0.460 95 G N 0.006 108.952 108.800 0.243 0.000 2.489 95 G HA2 0.358 4.318 3.960 -0.001 0.000 0.305 95 G HA3 0.358 4.318 3.960 -0.001 0.000 0.305 95 G C -1.308 173.631 174.900 0.065 0.000 1.311 95 G CA -0.488 44.562 45.100 -0.084 0.000 0.813 95 G HN 0.543 nan 8.290 nan 0.000 0.480 96 D N -0.655 119.719 120.400 -0.043 0.000 2.431 96 D HA 0.074 4.714 4.640 -0.001 0.000 0.227 96 D C 1.137 177.478 176.300 0.068 0.000 1.030 96 D CA 1.044 55.103 54.000 0.098 0.000 0.897 96 D CB 0.617 41.443 40.800 0.044 0.000 1.058 96 D HN 0.474 nan 8.370 nan 0.000 0.500 97 D N -0.305 119.916 120.400 -0.297 0.000 2.379 97 D HA 0.122 4.761 4.640 -0.001 0.000 0.208 97 D C 1.537 177.189 176.300 -1.079 0.000 1.065 97 D CA 0.611 54.340 54.000 -0.452 0.000 0.848 97 D CB 0.099 40.708 40.800 -0.319 0.000 0.949 97 D HN 0.151 nan 8.370 nan 0.000 0.509 98 G N -0.044 107.802 108.800 -1.591 0.000 2.160 98 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.251 98 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.251 98 G C 0.609 174.967 174.900 -0.904 0.000 1.008 98 G CA 0.475 44.525 45.100 -1.749 0.000 0.724 98 G HN 0.511 nan 8.290 nan 0.000 0.514 99 V N -1.174 118.207 119.914 -0.887 0.000 3.368 99 V HA 0.370 4.490 4.120 -0.001 0.000 0.255 99 V C 1.032 176.815 176.094 -0.518 0.000 1.466 99 V CA 1.855 63.885 62.300 -0.449 0.000 1.095 99 V CB 1.079 32.729 31.823 -0.290 0.000 0.899 99 V HN 0.338 nan 8.190 nan 0.000 0.440 100 T N 0.989 115.074 114.554 -0.781 0.000 2.794 100 T HA 0.511 4.861 4.350 -0.001 0.000 0.280 100 T C -1.397 172.789 174.700 -0.857 0.000 0.987 100 T CA -0.060 61.702 62.100 -0.564 0.000 0.993 100 T CB 0.881 69.538 68.868 -0.353 0.000 0.939 100 T HN 0.381 nan 8.240 nan 0.000 0.449 101 W N 1.008 122.187 121.300 -0.202 0.000 2.864 101 W HA 0.549 5.208 4.660 -0.001 0.000 0.343 101 W C -0.228 176.101 176.519 -0.316 0.000 1.109 101 W CA -0.810 56.383 57.345 -0.255 0.000 1.192 101 W CB 1.481 30.795 29.460 -0.243 0.000 1.426 101 W HN 0.333 nan 8.180 nan 0.000 0.529 102 T N 2.609 116.993 114.554 -0.284 0.000 2.815 102 T HA 0.208 4.558 4.350 -0.001 0.000 0.289 102 T C -0.503 173.877 174.700 -0.533 0.000 1.000 102 T CA -0.772 61.035 62.100 -0.489 0.000 0.958 102 T CB 0.847 69.239 68.868 -0.793 0.000 0.944 102 T HN 0.137 nan 8.240 nan 0.000 0.442 103 E N 2.409 122.463 120.200 -0.244 0.000 2.324 103 E HA 0.056 4.406 4.350 -0.001 0.000 0.271 103 E C -0.309 176.235 176.600 -0.093 0.000 1.028 103 E CA -0.126 56.205 56.400 -0.116 0.000 0.890 103 E CB 0.600 30.273 29.700 -0.045 0.000 1.004 103 E HN 0.613 nan 8.360 nan 0.000 0.431 104 Y N 3.551 123.820 120.300 -0.052 0.000 2.480 104 Y HA 0.013 4.563 4.550 -0.001 0.000 0.338 104 Y C 0.298 176.226 175.900 0.047 0.000 1.220 104 Y CA 0.397 58.534 58.100 0.062 0.000 1.430 104 Y CB 0.546 39.100 38.460 0.157 0.000 1.311 104 Y HN 0.398 nan 8.280 nan 0.000 0.575 105 K N 3.562 123.376 120.400 -0.977 0.000 2.557 105 K HA 0.307 4.627 4.320 -0.001 0.000 0.261 105 K C -1.810 174.347 176.600 -0.738 0.000 0.932 105 K CA -1.014 54.911 56.287 -0.603 0.000 0.829 105 K CB 1.297 33.628 32.500 -0.282 0.000 1.358 105 K HN 0.418 nan 8.250 nan 0.000 0.430 106 D N 3.587 123.800 120.400 -0.312 0.000 2.419 106 D HA 0.077 4.716 4.640 -0.001 0.000 0.236 106 D C -1.937 174.301 176.300 -0.103 0.000 1.165 106 D CA -0.579 53.363 54.000 -0.097 0.000 0.882 106 D CB 0.543 41.357 40.800 0.023 0.000 1.201 106 D HN 0.417 nan 8.370 nan 0.000 0.443 107 P HA 0.037 nan 4.420 nan 0.000 0.266 107 P C 0.192 177.481 177.300 -0.019 0.000 1.195 107 P CA -0.038 63.054 63.100 -0.014 0.000 0.768 107 P CB 0.335 32.053 31.700 0.031 0.000 0.838 108 G N 1.583 110.369 108.800 -0.024 0.000 2.342 108 G HA2 0.147 4.107 3.960 -0.001 0.000 0.267 108 G HA3 0.147 4.107 3.960 -0.001 0.000 0.267 108 G C -0.052 174.831 174.900 -0.028 0.000 0.922 108 G CA 0.119 45.207 45.100 -0.021 0.000 1.342 108 G HN 0.877 nan 8.290 nan 0.000 0.430 109 A N 0.569 123.363 122.820 -0.042 0.000 2.594 109 A HA 0.949 5.269 4.320 -0.001 0.000 0.296 109 A C -0.017 177.536 177.584 -0.052 0.000 1.056 109 A CA 0.334 52.344 52.037 -0.046 0.000 0.693 109 A CB 0.813 19.780 19.000 -0.056 0.000 1.278 109 A HN 2.114 nan 8.150 nan 0.000 0.408 110 S N 1.601 117.276 115.700 -0.043 0.000 2.578 110 S HA 0.805 5.275 4.470 -0.001 0.000 0.283 110 S C -0.591 173.982 174.600 -0.044 0.000 1.195 110 S CA -0.302 57.874 58.200 -0.040 0.000 1.050 110 S CB 0.969 64.152 63.200 -0.029 0.000 1.012 110 S HN 1.242 nan 8.310 nan 0.000 0.511 111 E N 0.137 120.311 120.200 -0.044 0.000 7.598 111 E HA -0.114 4.236 4.350 -0.001 0.000 0.448 111 E C -0.427 176.141 176.600 -0.055 0.000 0.412 111 E CA 0.417 56.793 56.400 -0.040 0.000 0.756 111 E CB -1.631 28.049 29.700 -0.033 0.000 0.964 111 E HN 1.039 nan 8.360 nan 0.000 0.262 112 S N 0.992 116.666 115.700 -0.042 0.000 2.573 112 S HA 0.247 4.717 4.470 -0.001 0.000 0.277 112 S C 0.467 175.037 174.600 -0.050 0.000 1.346 112 S CA -0.413 57.764 58.200 -0.039 0.000 1.034 112 S CB 1.246 64.450 63.200 0.008 0.000 0.879 112 S HN 0.471 nan 8.310 nan 0.000 0.528 113 K N 1.200 121.556 120.400 -0.074 0.000 2.401 113 K HA 0.217 4.537 4.320 -0.001 0.000 0.278 113 K C -0.896 175.549 176.600 -0.258 0.000 1.018 113 K CA 0.235 56.384 56.287 -0.229 0.000 0.981 113 K CB -0.118 32.156 32.500 -0.376 0.000 0.933 113 K HN 0.670 nan 8.250 nan 0.000 0.477 114 I N 6.561 126.978 120.570 -0.255 0.000 2.388 114 I HA 0.196 4.366 4.170 -0.001 0.000 0.281 114 I C -0.537 175.442 176.117 -0.231 0.000 1.046 114 I CA -0.824 60.395 61.300 -0.134 0.000 1.187 114 I CB 0.245 38.216 38.000 -0.049 0.000 1.351 114 I HN 0.490 nan 8.210 nan 0.000 0.472 115 F N 7.574 127.401 119.950 -0.204 0.000 2.471 115 F HA 0.227 4.754 4.527 -0.001 0.000 0.353 115 F C -1.656 173.933 175.800 -0.352 0.000 1.113 115 F CA -1.864 55.936 58.000 -0.334 0.000 1.262 115 F CB 0.050 38.670 39.000 -0.633 0.000 1.146 115 F HN 0.281 nan 8.300 nan 0.000 0.578 116 P HA 0.196 nan 4.420 nan 0.000 0.282 116 P C -0.133 177.206 177.300 0.065 0.000 1.262 116 P CA -0.044 63.075 63.100 0.032 0.000 0.773 116 P CB 1.333 33.065 31.700 0.053 0.000 0.879 117 G N 3.692 112.572 108.800 0.132 0.000 3.075 117 G HA2 0.195 4.154 3.960 -0.001 0.000 0.156 117 G HA3 0.195 4.154 3.960 -0.001 0.000 0.156 117 G C 0.039 175.044 174.900 0.174 0.000 1.403 117 G CA -0.489 44.783 45.100 0.287 0.000 1.033 117 G HN 0.444 nan 8.290 nan 0.000 0.589 118 N N -0.029 118.766 118.700 0.158 0.000 2.434 118 N HA 0.366 5.106 4.740 -0.001 0.000 0.266 118 N C 0.417 175.669 175.510 -0.431 0.000 1.223 118 N CA 0.031 53.023 53.050 -0.097 0.000 0.972 118 N CB 1.521 39.949 38.487 -0.098 0.000 1.207 118 N HN 0.388 nan 8.380 nan 0.000 0.525 119 M N -2.223 116.966 119.600 -0.685 0.000 2.414 119 M HA 0.355 4.835 4.480 -0.001 0.000 0.393 119 M C -1.208 174.564 176.300 -0.881 0.000 1.055 119 M CA -0.481 54.362 55.300 -0.761 0.000 0.937 119 M CB -0.071 32.376 32.600 -0.256 0.000 1.631 119 M HN 0.360 nan 8.290 nan 0.000 0.567 120 D N -0.940 118.853 120.400 -1.011 0.000 2.865 120 D HA 0.185 4.824 4.640 -0.001 0.000 0.343 120 D C -0.298 175.893 176.300 -0.182 0.000 1.372 120 D CA -0.166 53.580 54.000 -0.424 0.000 0.862 120 D CB -0.286 40.397 40.800 -0.195 0.000 1.425 120 D HN 0.200 nan 8.370 nan 0.000 0.501 121 N N -0.552 118.148 118.700 0.000 0.000 2.290 121 N HA -0.022 4.717 4.740 -0.001 0.000 0.179 121 N C 0.531 176.074 175.510 0.055 0.000 1.016 121 N CA 0.473 53.565 53.050 0.070 0.000 0.871 121 N CB -0.216 38.315 38.487 0.073 0.000 0.987 121 N HN 0.294 nan 8.380 nan 0.000 0.431 122 N N -0.396 118.319 118.700 0.025 0.000 2.257 122 N HA 0.133 4.873 4.740 -0.001 0.000 0.200 122 N C -0.702 174.840 175.510 0.053 0.000 1.163 122 N CA -0.235 52.844 53.050 0.048 0.000 0.891 122 N CB 0.860 39.360 38.487 0.021 0.000 1.067 122 N HN -0.030 nan 8.380 nan 0.000 0.497 123 S N 0.689 116.390 115.700 0.002 0.000 2.549 123 S HA 0.021 4.490 4.470 -0.001 0.000 0.286 123 S C -0.202 174.470 174.600 0.120 0.000 1.314 123 S CA -0.056 58.142 58.200 -0.003 0.000 1.062 123 S CB 0.084 63.258 63.200 -0.044 0.000 0.865 123 S HN 0.256 nan 8.310 nan 0.000 0.498 124 H N 1.412 120.471 119.070 -0.019 0.000 2.582 124 H HA 0.295 4.851 4.556 -0.000 0.000 0.345 124 H C 0.133 175.458 175.328 -0.004 0.000 1.104 124 H CA -0.497 55.547 56.048 -0.007 0.000 1.390 124 H CB 0.734 30.491 29.762 -0.007 0.000 1.461 124 H HN 0.204 nan 8.280 nan 0.000 0.551 125 K N 3.192 123.659 120.400 0.112 0.000 2.535 125 K HA 0.196 4.516 4.320 -0.001 0.000 0.253 125 K C -1.247 175.390 176.600 0.060 0.000 0.953 125 K CA -0.753 55.584 56.287 0.083 0.000 0.863 125 K CB 0.878 33.437 32.500 0.099 0.000 1.111 125 K HN 0.505 nan 8.250 nan 0.000 0.431 126 K N 3.598 124.023 120.400 0.040 0.000 2.206 126 K HA 0.433 4.753 4.320 -0.001 0.000 0.264 126 K C -0.951 175.645 176.600 -0.006 0.000 0.967 126 K CA -0.629 55.654 56.287 -0.008 0.000 0.844 126 K CB 0.774 33.258 32.500 -0.026 0.000 1.099 126 K HN 0.586 nan 8.250 nan 0.000 0.441 127 N N 4.846 123.512 118.700 -0.056 0.000 2.354 127 N HA 0.339 5.079 4.740 -0.001 0.000 0.287 127 N C -1.016 174.352 175.510 -0.237 0.000 1.016 127 N CA -0.545 52.483 53.050 -0.036 0.000 0.871 127 N CB 1.435 39.973 38.487 0.086 0.000 1.299 127 N HN 0.465 nan 8.380 nan 0.000 0.482 128 I N 2.999 123.488 120.570 -0.134 0.000 2.312 128 I HA 0.320 4.490 4.170 -0.001 0.000 0.290 128 I C 0.368 176.465 176.117 -0.033 0.000 1.008 128 I CA -0.569 60.604 61.300 -0.211 0.000 1.226 128 I CB -0.123 37.825 38.000 -0.087 0.000 1.371 128 I HN 0.326 nan 8.210 nan 0.000 0.468 129 F N 4.654 124.613 119.950 0.016 0.000 2.578 129 F HA -0.028 4.498 4.527 -0.000 0.000 0.381 129 F C 1.760 177.662 175.800 0.169 0.000 1.069 129 F CA -0.061 57.978 58.000 0.065 0.000 1.231 129 F CB 0.734 39.692 39.000 -0.071 0.000 1.086 129 F HN 0.591 nan 8.300 nan 0.000 0.564 130 E N 1.404 121.896 120.200 0.486 0.000 2.058 130 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 130 E C 0.137 176.928 176.600 0.318 0.000 0.997 130 E CA 1.110 57.710 56.400 0.333 0.000 0.801 130 E CB 0.214 30.097 29.700 0.305 0.000 0.746 130 E HN 0.504 nan 8.360 nan 0.000 0.450 131 T N 3.332 118.158 114.554 0.453 0.000 2.893 131 T HA 0.262 4.612 4.350 -0.001 0.000 0.324 131 T C -2.519 172.452 174.700 0.451 0.000 1.082 131 T CA -1.415 60.901 62.100 0.360 0.000 0.983 131 T CB 1.617 70.650 68.868 0.274 0.000 1.005 131 T HN 0.096 nan 8.240 nan 0.000 0.475 132 P HA 0.336 nan 4.420 nan 0.000 0.270 132 P C -0.841 176.544 177.300 0.141 0.000 1.223 132 P CA -0.351 62.846 63.100 0.161 0.000 0.785 132 P CB 0.552 32.281 31.700 0.049 0.000 0.923 133 F N -2.062 117.884 119.950 -0.007 0.000 2.650 133 F HA 0.658 5.185 4.527 -0.001 0.000 0.320 133 F C -0.719 174.994 175.800 -0.145 0.000 1.091 133 F CA -1.493 56.410 58.000 -0.161 0.000 0.962 133 F CB 1.399 40.072 39.000 -0.545 0.000 1.363 133 F HN 0.279 nan 8.300 nan 0.000 0.482 134 Q N 1.417 121.294 119.800 0.128 0.000 2.333 134 Q HA 0.807 5.147 4.340 -0.001 0.000 0.267 134 Q C -1.467 174.650 176.000 0.194 0.000 1.012 134 Q CA -0.796 55.060 55.803 0.088 0.000 0.824 134 Q CB 2.014 30.790 28.738 0.063 0.000 1.290 134 Q HN 1.229 nan 8.270 nan 0.000 0.449 135 A N 3.146 126.080 122.820 0.190 0.000 2.540 135 A HA 0.411 4.731 4.320 -0.001 0.000 0.291 135 A C -0.877 176.807 177.584 0.168 0.000 1.083 135 A CA -0.564 51.620 52.037 0.245 0.000 0.650 135 A CB 1.193 20.440 19.000 0.413 0.000 1.292 135 A HN 0.858 nan 8.150 nan 0.000 0.435 136 R N -1.111 119.494 120.500 0.175 0.000 2.221 136 R HA 0.369 4.709 4.340 -0.001 0.000 0.195 136 R C -0.889 175.317 176.300 -0.156 0.000 0.956 136 R CA 0.538 56.628 56.100 -0.018 0.000 1.064 136 R CB 0.169 30.436 30.300 -0.056 0.000 1.049 136 R HN 0.540 nan 8.270 nan 0.000 0.534 137 F N 0.837 120.869 119.950 0.137 0.000 2.469 137 F HA 0.484 5.011 4.527 -0.001 0.000 0.332 137 F C -0.430 175.626 175.800 0.426 0.000 1.103 137 F CA -0.893 57.246 58.000 0.232 0.000 0.979 137 F CB 2.148 41.223 39.000 0.125 0.000 1.137 137 F HN -0.345 nan 8.300 nan 0.000 0.463 138 V N 3.670 123.916 119.914 0.552 0.000 2.709 138 V HA 0.580 4.700 4.120 -0.001 0.000 0.308 138 V C -0.498 175.777 176.094 0.301 0.000 1.062 138 V CA -1.001 61.585 62.300 0.478 0.000 0.901 138 V CB 2.382 34.430 31.823 0.375 0.000 1.003 138 V HN 0.685 nan 8.190 nan 0.000 0.425 139 R N 3.793 124.382 120.500 0.149 0.000 2.599 139 R HA 0.666 5.005 4.340 -0.001 0.000 0.295 139 R C -1.428 174.889 176.300 0.029 0.000 0.963 139 R CA -0.849 55.219 56.100 -0.053 0.000 0.883 139 R CB 2.121 32.120 30.300 -0.503 0.000 1.171 139 R HN 0.474 nan 8.270 nan 0.000 0.450 140 I N 2.986 123.578 120.570 0.036 0.000 2.336 140 I HA 0.240 4.410 4.170 -0.001 0.000 0.292 140 I C -0.262 175.938 176.117 0.138 0.000 0.991 140 I CA -0.556 60.772 61.300 0.046 0.000 1.227 140 I CB 1.575 39.529 38.000 -0.075 0.000 1.366 140 I HN 0.530 nan 8.210 nan 0.000 0.466 141 Q N 7.430 127.365 119.800 0.226 0.000 2.508 141 Q HA 0.324 4.664 4.340 -0.001 0.000 0.247 141 Q C -2.369 173.836 176.000 0.342 0.000 1.047 141 Q CA -1.730 54.229 55.803 0.259 0.000 0.783 141 Q CB 1.658 30.516 28.738 0.200 0.000 1.172 141 Q HN 0.387 nan 8.270 nan 0.000 0.515 142 P HA -0.090 nan 4.420 nan 0.000 0.265 142 P C -0.068 177.491 177.300 0.432 0.000 1.193 142 P CA 0.228 63.569 63.100 0.402 0.000 0.765 142 P CB 1.561 33.441 31.700 0.300 0.000 0.823 143 V N 2.349 122.529 119.914 0.444 0.000 2.806 143 V HA 0.265 4.385 4.120 -0.001 0.000 0.239 143 V C 1.029 177.289 176.094 0.276 0.000 1.113 143 V CA 1.442 63.949 62.300 0.344 0.000 1.137 143 V CB -0.085 31.872 31.823 0.222 0.000 0.865 143 V HN 0.719 nan 8.190 nan 0.000 0.482 144 A N -0.012 122.954 122.820 0.242 0.000 2.435 144 A HA 0.733 5.053 4.320 -0.001 0.000 0.304 144 A C -1.584 176.100 177.584 0.167 0.000 1.064 144 A CA -0.507 51.492 52.037 -0.064 0.000 0.727 144 A CB 1.304 20.256 19.000 -0.080 0.000 1.284 144 A HN 0.499 nan 8.150 nan 0.000 0.415 145 W N 0.361 121.659 121.300 -0.003 0.000 3.075 145 W HA 0.694 5.354 4.660 -0.001 0.000 0.334 145 W C -0.997 175.410 176.519 -0.187 0.000 1.243 145 W CA -0.601 56.699 57.345 -0.075 0.000 1.170 145 W CB 0.896 30.291 29.460 -0.110 0.000 1.452 145 W HN 0.766 nan 8.180 nan 0.000 0.572 146 H N 3.157 122.058 119.070 -0.281 0.000 2.638 146 H HA 0.282 4.837 4.556 -0.000 0.000 0.303 146 H C 0.311 175.468 175.328 -0.285 0.000 1.034 146 H CA 0.418 56.184 56.048 -0.471 0.000 1.225 146 H CB 0.552 29.623 29.762 -1.151 0.000 1.394 146 H HN 0.767 nan 8.280 nan 0.000 0.477 147 N N 3.202 121.673 118.700 -0.381 0.000 2.356 147 N HA -0.245 4.495 4.740 -0.001 0.000 0.217 147 N C -0.295 175.121 175.510 -0.157 0.000 0.296 147 N CA 1.974 54.846 53.050 -0.296 0.000 4.166 147 N CB -0.460 37.826 38.487 -0.336 0.000 0.821 147 N HN 0.673 nan 8.380 nan 0.000 0.229 148 R N -0.130 120.257 120.500 -0.188 0.000 2.739 148 R HA 0.550 4.890 4.340 -0.001 0.000 0.271 148 R C -0.636 175.404 176.300 -0.432 0.000 1.010 148 R CA -0.743 55.122 56.100 -0.392 0.000 0.897 148 R CB 1.620 31.586 30.300 -0.557 0.000 1.236 148 R HN 0.063 nan 8.270 nan 0.000 0.466 149 I N 2.110 122.250 120.570 -0.717 0.000 2.406 149 I HA 0.118 4.287 4.170 -0.001 0.000 0.293 149 I C -0.378 175.380 176.117 -0.599 0.000 1.101 149 I CA 0.728 61.656 61.300 -0.619 0.000 1.334 149 I CB 0.681 38.188 38.000 -0.821 0.000 1.421 149 I HN 0.414 nan 8.210 nan 0.000 0.513 150 T N 7.420 121.781 114.554 -0.322 0.000 2.921 150 T HA 0.671 5.020 4.350 -0.001 0.000 0.297 150 T C -0.401 174.305 174.700 0.010 0.000 1.013 150 T CA -0.520 61.432 62.100 -0.246 0.000 0.990 150 T CB 1.783 70.509 68.868 -0.237 0.000 1.023 150 T HN 0.258 nan 8.240 nan 0.000 0.447 151 L N 2.351 123.656 121.223 0.137 0.000 2.393 151 L HA 0.708 5.048 4.340 -0.001 0.000 0.260 151 L C -0.415 176.597 176.870 0.237 0.000 1.002 151 L CA -0.998 53.975 54.840 0.222 0.000 0.818 151 L CB 2.641 44.883 42.059 0.305 0.000 1.369 151 L HN 0.366 nan 8.230 nan 0.000 0.412 152 R N 1.125 121.721 120.500 0.161 0.000 2.533 152 R HA 0.754 5.093 4.340 -0.001 0.000 0.288 152 R C -1.660 174.674 176.300 0.057 0.000 1.039 152 R CA -0.538 55.641 56.100 0.133 0.000 0.909 152 R CB 2.621 32.993 30.300 0.121 0.000 1.195 152 R HN 0.310 nan 8.270 nan 0.000 0.438 153 V N 1.520 121.458 119.914 0.040 0.000 3.102 153 V HA 0.559 4.679 4.120 -0.001 0.000 0.312 153 V C -0.888 175.184 176.094 -0.036 0.000 1.135 153 V CA -0.882 61.406 62.300 -0.019 0.000 1.022 153 V CB 2.427 34.239 31.823 -0.018 0.000 1.056 153 V HN 0.670 nan 8.190 nan 0.000 0.436 154 E N 1.354 121.512 120.200 -0.071 0.000 2.290 154 E HA 0.625 4.974 4.350 -0.001 0.000 0.274 154 E C -1.922 174.632 176.600 -0.077 0.000 0.889 154 E CA -0.357 56.000 56.400 -0.071 0.000 0.760 154 E CB 1.699 31.337 29.700 -0.103 0.000 1.206 154 E HN 0.618 nan 8.360 nan 0.000 0.419 155 L N 4.529 125.717 121.223 -0.058 0.000 2.317 155 L HA 0.559 4.899 4.340 -0.001 0.000 0.281 155 L C -0.406 176.409 176.870 -0.090 0.000 1.024 155 L CA -0.979 53.823 54.840 -0.063 0.000 0.810 155 L CB 1.005 43.056 42.059 -0.014 0.000 1.240 155 L HN 0.456 nan 8.230 nan 0.000 0.427 156 L N 2.046 123.185 121.223 -0.140 0.000 2.331 156 L HA 0.910 5.250 4.340 -0.001 0.000 0.275 156 L C 0.491 177.274 176.870 -0.146 0.000 1.022 156 L CA -0.336 54.418 54.840 -0.145 0.000 0.812 156 L CB 1.694 43.643 42.059 -0.184 0.000 1.257 156 L HN 0.836 nan 8.230 nan 0.000 0.435 157 G N 0.458 109.191 108.800 -0.113 0.000 2.452 157 G HA2 0.429 4.388 3.960 -0.001 0.000 0.224 157 G HA3 0.429 4.388 3.960 -0.001 0.000 0.224 157 G C -1.376 173.479 174.900 -0.074 0.000 1.208 157 G CA 0.107 45.143 45.100 -0.106 0.000 0.946 157 G HN 1.027 nan 8.290 nan 0.000 0.481 158 c N 0.000 118.561 118.600 -0.065 0.000 2.653 158 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 158 c CA 0.000 56.301 56.329 -0.046 0.000 1.963 158 c CB 0.000 42.486 42.510 -0.040 0.000 2.134 158 c HN 0.000 nan 8.230 nan 0.000 0.568