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 3pyr_1_T DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.657 174.700 -0.071 0.000 1.109 3 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 3 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 4 A N 1.818 124.571 122.820 -0.113 0.000 2.011 4 A HA 0.295 4.615 4.320 -0.000 0.000 0.170 4 A C 0.619 178.030 177.584 -0.287 0.000 1.938 4 A CA -0.294 51.602 52.037 -0.235 0.000 1.498 4 A CB -0.441 18.339 19.000 -0.366 0.000 1.619 4 A HN 0.781 nan 8.150 nan 0.000 0.343 5 Y N 1.709 121.977 120.300 -0.053 0.000 2.502 5 Y HA 0.073 4.623 4.550 -0.000 0.000 0.295 5 Y C 1.181 177.052 175.900 -0.048 0.000 1.193 5 Y CA 0.662 58.722 58.100 -0.066 0.000 1.295 5 Y CB 0.205 38.615 38.460 -0.084 0.000 1.059 5 Y HN 0.279 nan 8.280 nan 0.000 0.514 6 D N -1.255 119.171 120.400 0.043 0.000 2.327 6 D HA -0.034 4.605 4.640 -0.000 0.000 0.205 6 D C 2.110 178.411 176.300 0.002 0.000 0.989 6 D CA 0.536 54.542 54.000 0.010 0.000 0.873 6 D CB 0.187 40.965 40.800 -0.038 0.000 0.955 6 D HN 0.196 nan 8.370 nan 0.000 0.515 7 V N 1.144 121.060 119.914 0.004 0.000 2.379 7 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 7 V C 0.827 176.974 176.094 0.087 0.000 1.044 7 V CA 0.842 63.176 62.300 0.055 0.000 1.036 7 V CB -0.051 31.794 31.823 0.038 0.000 0.664 7 V HN 0.043 nan 8.190 nan 0.000 0.453 8 I N 0.278 120.871 120.570 0.038 0.000 2.396 8 I HA 0.142 4.311 4.170 -0.000 0.000 0.289 8 I C 0.849 176.989 176.117 0.038 0.000 1.056 8 I CA 0.678 61.972 61.300 -0.010 0.000 1.365 8 I CB 0.731 38.649 38.000 -0.136 0.000 1.407 8 I HN 0.007 nan 8.210 nan 0.000 0.509 9 L N 5.056 126.338 121.223 0.098 0.000 2.269 9 L HA 0.620 4.960 4.340 -0.000 0.000 0.200 9 L C 0.822 177.786 176.870 0.155 0.000 1.069 9 L CA 0.267 55.193 54.840 0.144 0.000 0.804 9 L CB -0.119 42.063 42.059 0.205 0.000 0.987 9 L HN 0.787 nan 8.230 nan 0.000 0.468 10 A N -1.084 121.860 122.820 0.208 0.000 2.550 10 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 10 A C -2.911 174.853 177.584 0.301 0.000 1.001 10 A CA -0.768 51.412 52.037 0.238 0.000 0.660 10 A CB 0.165 19.335 19.000 0.284 0.000 1.308 10 A HN -0.193 nan 8.150 nan 0.000 0.426 11 P HA 0.380 nan 4.420 nan 0.000 0.280 11 P C -0.178 177.215 177.300 0.155 0.000 1.244 11 P CA -0.184 63.112 63.100 0.326 0.000 0.784 11 P CB 1.280 33.176 31.700 0.328 0.000 0.913 12 V N 5.359 125.214 119.914 -0.098 0.000 2.530 12 V HA 0.191 4.311 4.120 -0.000 0.000 0.282 12 V C -0.416 175.629 176.094 -0.082 0.000 1.048 12 V CA -0.248 61.872 62.300 -0.299 0.000 0.997 12 V CB -0.403 30.967 31.823 -0.756 0.000 0.987 12 V HN 0.279 nan 8.190 nan 0.000 0.477 13 L N 7.444 128.658 121.223 -0.015 0.000 2.360 13 L HA 0.561 4.901 4.340 -0.000 0.000 0.265 13 L C 0.062 176.724 176.870 -0.348 0.000 1.066 13 L CA 0.168 54.976 54.840 -0.053 0.000 0.929 13 L CB 0.793 42.955 42.059 0.170 0.000 1.306 13 L HN 0.734 nan 8.230 nan 0.000 0.434 14 S N 0.420 115.659 115.700 -0.769 0.000 2.546 14 S HA 0.357 4.827 4.470 -0.000 0.000 0.274 14 S C 0.568 174.607 174.600 -0.935 0.000 1.121 14 S CA -0.576 57.239 58.200 -0.641 0.000 0.887 14 S CB 1.880 64.864 63.200 -0.359 0.000 1.094 14 S HN 0.561 nan 8.310 nan 0.000 0.474 15 E N 2.492 122.379 120.200 -0.522 0.000 2.171 15 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 15 E C 1.574 178.019 176.600 -0.257 0.000 0.997 15 E CA 1.464 57.707 56.400 -0.261 0.000 0.810 15 E CB -0.099 29.554 29.700 -0.078 0.000 0.738 15 E HN 0.687 nan 8.360 nan 0.000 0.467 16 K N 0.083 120.315 120.400 -0.279 0.000 2.097 16 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 16 K C 1.984 178.378 176.600 -0.342 0.000 1.050 16 K CA 1.127 57.266 56.287 -0.247 0.000 0.938 16 K CB -0.089 32.292 32.500 -0.199 0.000 0.718 16 K HN 0.172 nan 8.250 nan 0.000 0.442 17 A N 0.016 122.551 122.820 -0.475 0.000 1.968 17 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 17 A C 1.673 178.750 177.584 -0.845 0.000 1.169 17 A CA 0.930 52.616 52.037 -0.584 0.000 0.638 17 A CB -0.533 18.146 19.000 -0.535 0.000 0.812 17 A HN 0.313 nan 8.150 nan 0.000 0.446 18 Y N -0.290 119.610 120.300 -0.667 0.000 2.220 18 Y HA 0.075 4.625 4.550 -0.000 0.000 0.291 18 Y C 2.868 178.495 175.900 -0.456 0.000 1.129 18 Y CA 0.027 57.724 58.100 -0.671 0.000 1.161 18 Y CB -1.283 37.072 38.460 -0.175 0.000 0.997 18 Y HN 0.301 nan 8.280 nan 0.000 0.522 19 A N 0.178 122.907 122.820 -0.151 0.000 2.131 19 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 19 A C 2.557 180.036 177.584 -0.175 0.000 1.158 19 A CA 1.604 53.572 52.037 -0.116 0.000 0.665 19 A CB -1.294 17.644 19.000 -0.103 0.000 0.795 19 A HN 0.462 nan 8.150 nan 0.000 0.460 20 G N -1.427 107.178 108.800 -0.326 0.000 2.430 20 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.216 20 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.216 20 G C 1.354 176.116 174.900 -0.231 0.000 1.146 20 G CA 0.665 45.575 45.100 -0.317 0.000 0.793 20 G HN 0.559 nan 8.290 nan 0.000 0.537 21 F N 1.536 121.418 119.950 -0.112 0.000 2.234 21 F HA -0.004 4.522 4.527 -0.000 0.000 0.299 21 F C 3.105 178.841 175.800 -0.106 0.000 1.087 21 F CA 0.256 58.192 58.000 -0.107 0.000 1.340 21 F CB 0.038 39.092 39.000 0.090 0.000 1.031 21 F HN 0.234 nan 8.300 nan 0.000 0.500 22 A N -0.297 122.581 122.820 0.096 0.000 1.908 22 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 22 A C 1.313 178.884 177.584 -0.022 0.000 1.181 22 A CA 1.375 53.433 52.037 0.035 0.000 0.627 22 A CB -0.511 18.495 19.000 0.010 0.000 0.818 22 A HN 0.293 nan 8.150 nan 0.000 0.445 23 E N -1.220 118.935 120.200 -0.076 0.000 2.849 23 E HA 0.485 4.835 4.350 -0.000 0.000 0.257 23 E C 1.060 177.543 176.600 -0.195 0.000 1.306 23 E CA 0.255 56.588 56.400 -0.112 0.000 1.058 23 E CB 0.264 29.891 29.700 -0.121 0.000 1.249 23 E HN 0.076 nan 8.360 nan 0.000 0.638 24 G N 0.604 109.281 108.800 -0.205 0.000 3.379 24 G HA2 0.047 4.007 3.960 -0.000 0.000 0.253 24 G HA3 0.047 4.007 3.960 -0.000 0.000 0.253 24 G C -0.346 174.290 174.900 -0.440 0.000 1.262 24 G CA -0.019 44.910 45.100 -0.286 0.000 0.959 24 G HN 0.125 nan 8.290 nan 0.000 0.524 25 K N 1.047 121.150 120.400 -0.496 0.000 2.419 25 K HA 0.315 4.635 4.320 -0.000 0.000 0.244 25 K C -1.249 175.095 176.600 -0.426 0.000 1.045 25 K CA -0.511 55.537 56.287 -0.399 0.000 1.004 25 K CB 0.876 33.220 32.500 -0.260 0.000 1.376 25 K HN 0.292 nan 8.250 nan 0.000 0.460 26 Y N 0.825 121.065 120.300 -0.100 0.000 2.341 26 Y HA 0.227 4.777 4.550 -0.000 0.000 0.340 26 Y C 0.847 176.393 175.900 -0.590 0.000 0.997 26 Y CA -0.662 57.349 58.100 -0.149 0.000 1.149 26 Y CB 1.750 40.090 38.460 -0.199 0.000 1.171 26 Y HN 0.287 nan 8.280 nan 0.000 0.494 27 T N 4.942 119.220 114.554 -0.461 0.000 2.863 27 T HA 0.786 5.136 4.350 -0.000 0.000 0.285 27 T C -1.197 173.087 174.700 -0.692 0.000 1.009 27 T CA -0.524 61.179 62.100 -0.662 0.000 0.989 27 T CB 0.425 69.044 68.868 -0.416 0.000 1.004 27 T HN 0.439 nan 8.240 nan 0.000 0.455 28 F N 0.132 119.975 119.950 -0.178 0.000 2.741 28 F HA 0.630 5.157 4.527 -0.000 0.000 0.313 28 F C -1.359 174.308 175.800 -0.222 0.000 1.153 28 F CA -2.864 54.985 58.000 -0.251 0.000 0.931 28 F CB 0.241 39.211 39.000 -0.049 0.000 1.335 28 F HN 0.595 nan 8.300 nan 0.000 0.460 29 W N 1.186 122.672 121.300 0.310 0.000 2.181 29 W HA 0.572 5.232 4.660 -0.000 0.000 0.335 29 W C -0.508 176.105 176.519 0.157 0.000 1.310 29 W CA -0.331 57.118 57.345 0.173 0.000 1.226 29 W CB 0.750 30.281 29.460 0.118 0.000 1.155 29 W HN 0.341 nan 8.180 nan 0.000 0.565 30 V N 0.949 121.113 119.914 0.416 0.000 3.160 30 V HA 0.149 4.269 4.120 -0.000 0.000 0.310 30 V C -0.601 175.623 176.094 0.216 0.000 1.181 30 V CA -1.330 61.129 62.300 0.265 0.000 1.047 30 V CB 1.693 33.647 31.823 0.220 0.000 1.068 30 V HN 0.435 nan 8.190 nan 0.000 0.441 31 H N 3.408 122.537 119.070 0.099 0.000 2.886 31 H HA 0.199 4.755 4.556 -0.000 0.000 0.329 31 H C -1.929 173.436 175.328 0.061 0.000 1.044 31 H CA -0.849 55.241 56.048 0.070 0.000 1.456 31 H CB 1.380 31.174 29.762 0.053 0.000 1.464 31 H HN 0.281 nan 8.280 nan 0.000 0.573 32 P HA -0.199 nan 4.420 nan 0.000 0.216 32 P C -0.474 176.678 177.300 -0.246 0.000 1.157 32 P CA 1.911 64.810 63.100 -0.335 0.000 0.880 32 P CB 0.207 31.715 31.700 -0.319 0.000 0.791 33 K N -0.011 120.146 120.400 -0.406 0.000 2.231 33 K HA 0.571 4.890 4.320 -0.000 0.000 0.255 33 K C -0.570 176.135 176.600 0.175 0.000 1.108 33 K CA -0.338 55.948 56.287 -0.002 0.000 0.997 33 K CB 0.614 33.181 32.500 0.111 0.000 1.549 33 K HN -0.011 nan 8.250 nan 0.000 0.419 34 A N 1.869 124.752 122.820 0.104 0.000 2.465 34 A HA 0.342 4.662 4.320 -0.000 0.000 0.292 34 A C -0.354 177.275 177.584 0.075 0.000 1.041 34 A CA -0.813 51.297 52.037 0.123 0.000 0.718 34 A CB 0.998 20.089 19.000 0.150 0.000 1.266 34 A HN 0.393 nan 8.150 nan 0.000 0.403 35 T N 1.893 116.489 114.554 0.069 0.000 2.918 35 T HA 0.167 4.517 4.350 -0.000 0.000 0.302 35 T C 1.373 176.103 174.700 0.050 0.000 1.045 35 T CA -0.102 62.029 62.100 0.053 0.000 1.114 35 T CB 0.985 69.880 68.868 0.046 0.000 0.965 35 T HN 0.650 nan 8.240 nan 0.000 0.540 36 K N 1.015 121.440 120.400 0.042 0.000 2.152 36 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 36 K C 2.399 179.024 176.600 0.042 0.000 1.048 36 K CA 1.393 57.704 56.287 0.040 0.000 0.933 36 K CB -0.221 32.297 32.500 0.030 0.000 0.721 36 K HN 0.547 nan 8.250 nan 0.000 0.447 37 T N 1.237 115.813 114.554 0.037 0.000 2.737 37 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 37 T C 1.716 176.437 174.700 0.036 0.000 1.038 37 T CA 1.704 63.824 62.100 0.033 0.000 1.144 37 T CB -0.174 68.710 68.868 0.027 0.000 0.866 37 T HN 0.525 nan 8.240 nan 0.000 0.434 38 E N 0.966 121.189 120.200 0.038 0.000 2.274 38 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 38 E C 1.862 178.489 176.600 0.044 0.000 0.996 38 E CA 0.591 57.012 56.400 0.034 0.000 0.840 38 E CB -0.263 29.457 29.700 0.034 0.000 0.772 38 E HN 0.318 nan 8.360 nan 0.000 0.491 39 I N 2.064 122.671 120.570 0.062 0.000 2.163 39 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 39 I C 2.549 178.720 176.117 0.091 0.000 1.081 39 I CA 1.434 62.786 61.300 0.088 0.000 1.353 39 I CB -1.336 36.726 38.000 0.103 0.000 1.054 39 I HN 0.161 nan 8.210 nan 0.000 0.407 40 K N 2.060 122.504 120.400 0.074 0.000 2.001 40 K HA -0.252 4.068 4.320 -0.000 0.000 0.223 40 K C 1.720 178.359 176.600 0.065 0.000 1.055 40 K CA 2.589 58.918 56.287 0.070 0.000 0.965 40 K CB -0.551 31.979 32.500 0.050 0.000 0.730 40 K HN 0.391 nan 8.250 nan 0.000 0.449 41 N N -0.316 118.409 118.700 0.041 0.000 2.348 41 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 41 N C 1.585 177.098 175.510 0.006 0.000 1.019 41 N CA 0.566 53.629 53.050 0.022 0.000 0.880 41 N CB -0.133 38.357 38.487 0.005 0.000 0.965 41 N HN 0.409 nan 8.380 nan 0.000 0.437 42 A N 0.781 123.610 122.820 0.015 0.000 1.843 42 A HA -0.027 4.293 4.320 -0.000 0.000 0.213 42 A C 2.310 179.911 177.584 0.029 0.000 1.202 42 A CA 0.738 52.761 52.037 -0.023 0.000 0.607 42 A CB -0.893 18.100 19.000 -0.011 0.000 0.847 42 A HN 0.166 nan 8.150 nan 0.000 0.445 43 V N 0.278 120.278 119.914 0.143 0.000 2.515 43 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 43 V C 2.179 178.462 176.094 0.316 0.000 1.058 43 V CA 2.821 65.314 62.300 0.321 0.000 1.064 43 V CB -0.479 31.550 31.823 0.343 0.000 0.675 43 V HN 0.745 nan 8.190 nan 0.000 0.461 44 E N 0.361 120.664 120.200 0.172 0.000 2.033 44 E HA -0.255 4.094 4.350 -0.000 0.000 0.199 44 E C 1.850 178.513 176.600 0.104 0.000 1.011 44 E CA 2.185 58.664 56.400 0.131 0.000 0.815 44 E CB -0.315 29.430 29.700 0.076 0.000 0.755 44 E HN 0.799 nan 8.360 nan 0.000 0.451 45 T N -2.624 111.951 114.554 0.034 0.000 3.317 45 T HA 0.380 4.730 4.350 -0.000 0.000 0.250 45 T C 0.741 175.399 174.700 -0.070 0.000 1.106 45 T CA 0.346 62.434 62.100 -0.021 0.000 0.986 45 T CB 0.738 69.564 68.868 -0.071 0.000 1.010 45 T HN 0.202 nan 8.240 nan 0.000 0.560 46 A N -0.058 122.742 122.820 -0.034 0.000 2.312 46 A HA 0.619 4.939 4.320 -0.000 0.000 0.215 46 A C 0.880 178.149 177.584 -0.525 0.000 1.256 46 A CA -0.346 51.564 52.037 -0.213 0.000 0.966 46 A CB 0.245 19.090 19.000 -0.257 0.000 1.053 46 A HN 0.513 nan 8.150 nan 0.000 0.510 47 F N -0.473 119.503 119.950 0.044 0.000 2.880 47 F HA 0.273 4.800 4.527 -0.000 0.000 0.328 47 F C 0.651 176.464 175.800 0.020 0.000 1.146 47 F CA -0.241 57.775 58.000 0.025 0.000 1.135 47 F CB 0.417 39.428 39.000 0.019 0.000 1.151 47 F HN 0.072 nan 8.300 nan 0.000 0.523 48 K N -0.286 120.199 120.400 0.141 0.000 3.349 48 K HA -0.185 4.135 4.320 -0.000 0.000 0.310 48 K C 0.209 176.869 176.600 0.100 0.000 1.267 48 K CA 0.957 57.299 56.287 0.091 0.000 0.920 48 K CB -2.309 30.228 32.500 0.063 0.000 1.240 48 K HN 0.302 nan 8.250 nan 0.000 0.453 49 V N -2.591 117.406 119.914 0.138 0.000 3.406 49 V HA 0.678 4.798 4.120 -0.000 0.000 0.305 49 V C 0.106 176.260 176.094 0.100 0.000 1.136 49 V CA -0.935 61.434 62.300 0.114 0.000 1.011 49 V CB 2.014 33.912 31.823 0.125 0.000 1.221 49 V HN 0.017 nan 8.190 nan 0.000 0.454 50 K N 1.078 121.530 120.400 0.085 0.000 2.502 50 K HA 0.586 4.906 4.320 -0.000 0.000 0.254 50 K C -1.307 175.335 176.600 0.069 0.000 0.947 50 K CA -0.446 55.883 56.287 0.070 0.000 0.834 50 K CB 1.594 34.125 32.500 0.051 0.000 1.112 50 K HN 0.703 nan 8.250 nan 0.000 0.427 51 V N 3.899 123.855 119.914 0.070 0.000 2.607 51 V HA 0.213 4.333 4.120 -0.000 0.000 0.289 51 V C 1.292 177.410 176.094 0.039 0.000 1.053 51 V CA -0.516 61.821 62.300 0.061 0.000 0.996 51 V CB 1.506 33.372 31.823 0.072 0.000 0.995 51 V HN 0.537 nan 8.190 nan 0.000 0.476 52 V N 2.410 122.339 119.914 0.025 0.000 2.922 52 V HA 0.222 4.342 4.120 -0.000 0.000 0.242 52 V C 0.569 176.669 176.094 0.009 0.000 1.094 52 V CA 0.767 63.076 62.300 0.015 0.000 1.106 52 V CB 0.004 31.832 31.823 0.007 0.000 0.799 52 V HN 0.889 nan 8.190 nan 0.000 0.474 53 K N 0.526 120.927 120.400 0.002 0.000 2.513 53 K HA 0.623 4.942 4.320 -0.000 0.000 0.251 53 K C -2.003 174.592 176.600 -0.008 0.000 0.939 53 K CA -0.355 55.928 56.287 -0.005 0.000 0.793 53 K CB 2.729 35.219 32.500 -0.017 0.000 1.241 53 K HN -0.028 nan 8.250 nan 0.000 0.431 54 V N 3.012 122.924 119.914 -0.003 0.000 2.604 54 V HA 0.460 4.579 4.120 -0.000 0.000 0.305 54 V C -0.625 175.462 176.094 -0.012 0.000 1.043 54 V CA -0.909 61.390 62.300 -0.002 0.000 0.888 54 V CB 1.800 33.635 31.823 0.021 0.000 0.995 54 V HN 0.861 nan 8.190 nan 0.000 0.429 55 N N 1.410 120.093 118.700 -0.028 0.000 2.272 55 N HA 0.802 5.542 4.740 -0.000 0.000 0.305 55 N C -1.017 174.476 175.510 -0.029 0.000 1.103 55 N CA -0.631 52.401 53.050 -0.031 0.000 0.791 55 N CB 2.638 41.096 38.487 -0.049 0.000 1.356 55 N HN 0.835 nan 8.380 nan 0.000 0.486 56 T N -0.666 113.875 114.554 -0.020 0.000 2.916 56 T HA 0.665 5.015 4.350 -0.000 0.000 0.298 56 T C -1.195 173.494 174.700 -0.020 0.000 1.031 56 T CA -0.698 61.387 62.100 -0.026 0.000 0.993 56 T CB 1.107 69.958 68.868 -0.029 0.000 1.045 56 T HN 0.101 nan 8.240 nan 0.000 0.454 57 L N 2.220 123.428 121.223 -0.025 0.000 2.354 57 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 57 L C 0.168 177.024 176.870 -0.024 0.000 1.008 57 L CA -0.903 53.947 54.840 0.016 0.000 0.819 57 L CB 1.668 43.751 42.059 0.040 0.000 1.339 57 L HN 0.721 nan 8.230 nan 0.000 0.420 58 H N 0.564 119.672 119.070 0.063 0.000 2.482 58 H HA 0.582 5.138 4.556 -0.000 0.000 0.344 58 H C -1.037 174.338 175.328 0.079 0.000 1.151 58 H CA -0.361 55.726 56.048 0.065 0.000 1.300 58 H CB 2.284 32.065 29.762 0.032 0.000 1.494 58 H HN 0.239 nan 8.280 nan 0.000 0.542 59 V N 4.486 124.518 119.914 0.197 0.000 2.289 59 V HA 0.165 4.284 4.120 -0.000 0.000 0.272 59 V C 0.499 176.637 176.094 0.072 0.000 1.026 59 V CA -0.671 61.710 62.300 0.135 0.000 0.807 59 V CB 0.592 32.509 31.823 0.157 0.000 1.044 59 V HN 0.631 nan 8.190 nan 0.000 0.443 60 R N 2.738 123.276 120.500 0.063 0.000 2.485 60 R HA 0.099 4.439 4.340 -0.000 0.000 0.304 60 R C 1.049 177.352 176.300 0.004 0.000 0.934 60 R CA 0.470 56.584 56.100 0.025 0.000 1.102 60 R CB 0.449 30.759 30.300 0.015 0.000 0.906 60 R HN 0.877 nan 8.270 nan 0.000 0.407 61 G N 3.895 112.685 108.800 -0.015 0.000 2.340 61 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.245 61 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.245 61 G C -0.136 174.753 174.900 -0.018 0.000 1.294 61 G CA -0.469 44.612 45.100 -0.033 0.000 0.896 61 G HN 0.508 nan 8.290 nan 0.000 0.522 62 K N 1.470 121.860 120.400 -0.017 0.000 2.276 62 K HA 0.177 4.497 4.320 -0.000 0.000 0.259 62 K C -0.191 176.405 176.600 -0.008 0.000 1.001 62 K CA -0.260 56.023 56.287 -0.007 0.000 0.927 62 K CB 0.627 33.126 32.500 -0.003 0.000 0.969 62 K HN 0.213 nan 8.250 nan 0.000 0.490 63 K N 3.005 123.403 120.400 -0.003 0.000 2.334 63 K HA 0.194 4.514 4.320 -0.000 0.000 0.265 63 K C -0.048 176.554 176.600 0.004 0.000 1.039 63 K CA -0.244 56.042 56.287 -0.000 0.000 0.920 63 K CB 1.143 33.644 32.500 0.001 0.000 1.160 63 K HN 0.459 nan 8.250 nan 0.000 0.451 64 K N 2.409 122.811 120.400 0.005 0.000 2.362 64 K HA 0.396 4.716 4.320 -0.000 0.000 0.245 64 K C 0.024 176.635 176.600 0.019 0.000 1.040 64 K CA -0.522 55.771 56.287 0.010 0.000 0.961 64 K CB 0.895 33.400 32.500 0.007 0.000 1.252 64 K HN 0.679 nan 8.250 nan 0.000 0.503 65 R N 0.772 121.287 120.500 0.025 0.000 2.712 65 R HA 0.437 4.777 4.340 -0.000 0.000 0.272 65 R C -2.093 174.237 176.300 0.050 0.000 1.032 65 R CA -0.881 55.243 56.100 0.041 0.000 0.874 65 R CB 0.449 30.770 30.300 0.034 0.000 1.256 65 R HN 0.638 nan 8.270 nan 0.000 0.468 66 L N 1.175 122.448 121.223 0.083 0.000 2.493 66 L HA 0.538 4.878 4.340 -0.000 0.000 0.265 66 L C 0.402 177.371 176.870 0.164 0.000 0.954 66 L CA 0.619 55.516 54.840 0.095 0.000 0.844 66 L CB 1.873 43.979 42.059 0.078 0.000 1.302 66 L HN 1.130 nan 8.230 nan 0.000 0.405 67 G N 4.294 113.165 108.800 0.118 0.000 2.582 67 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.288 67 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.288 67 G C 0.287 175.187 174.900 -0.001 0.000 1.247 67 G CA 0.801 45.964 45.100 0.105 0.000 0.972 67 G HN 1.104 nan 8.290 nan 0.000 0.557 68 R N -0.616 119.767 120.500 -0.194 0.000 2.319 68 R HA 0.358 4.698 4.340 -0.000 0.000 0.204 68 R C 0.200 176.252 176.300 -0.414 0.000 0.954 68 R CA 0.516 56.414 56.100 -0.336 0.000 1.066 68 R CB -0.332 29.723 30.300 -0.409 0.000 0.991 68 R HN 0.454 nan 8.270 nan 0.000 0.486 69 Y N 1.254 121.553 120.300 -0.002 0.000 2.454 69 Y HA 0.244 4.793 4.550 -0.000 0.000 0.345 69 Y C 0.420 176.318 175.900 -0.003 0.000 0.970 69 Y CA -1.386 56.712 58.100 -0.003 0.000 1.204 69 Y CB 0.669 39.127 38.460 -0.003 0.000 1.122 69 Y HN 0.026 nan 8.280 nan 0.000 0.514 70 L N 3.487 124.764 121.223 0.091 0.000 2.485 70 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 70 L C 0.478 177.389 176.870 0.068 0.000 1.207 70 L CA 0.472 55.347 54.840 0.057 0.000 0.855 70 L CB 0.325 42.401 42.059 0.029 0.000 1.114 70 L HN 0.810 nan 8.230 nan 0.000 0.485 71 G N 3.556 112.382 108.800 0.044 0.000 2.672 71 G HA2 0.580 4.540 3.960 -0.000 0.000 0.292 71 G HA3 0.580 4.540 3.960 -0.000 0.000 0.292 71 G C -1.861 173.048 174.900 0.015 0.000 1.375 71 G CA -0.728 44.391 45.100 0.032 0.000 0.890 71 G HN 0.567 nan 8.290 nan 0.000 0.476 72 K N 1.062 121.466 120.400 0.006 0.000 2.637 72 K HA 0.323 4.643 4.320 -0.000 0.000 0.248 72 K C -0.395 176.197 176.600 -0.013 0.000 0.971 72 K CA -0.752 55.533 56.287 -0.003 0.000 0.858 72 K CB 2.852 35.350 32.500 -0.003 0.000 1.170 72 K HN 0.384 nan 8.250 nan 0.000 0.443 73 R N 2.911 123.399 120.500 -0.019 0.000 2.543 73 R HA 0.160 4.500 4.340 -0.000 0.000 0.277 73 R C -2.023 174.251 176.300 -0.044 0.000 1.074 73 R CA -1.400 54.680 56.100 -0.034 0.000 1.076 73 R CB 0.197 30.472 30.300 -0.041 0.000 0.993 73 R HN 0.380 nan 8.270 nan 0.000 0.459 74 P HA -0.008 nan 4.420 nan 0.000 0.269 74 P C -0.995 176.259 177.300 -0.078 0.000 1.215 74 P CA -0.025 63.039 63.100 -0.059 0.000 0.780 74 P CB 0.567 32.228 31.700 -0.066 0.000 0.898 75 D N 0.940 121.305 120.400 -0.057 0.000 2.329 75 D HA 0.388 5.028 4.640 -0.000 0.000 0.246 75 D C 0.721 176.972 176.300 -0.081 0.000 1.111 75 D CA -0.052 53.919 54.000 -0.048 0.000 0.941 75 D CB 0.660 41.460 40.800 -0.000 0.000 1.169 75 D HN 0.357 nan 8.370 nan 0.000 0.441 76 R N -0.395 120.058 120.500 -0.077 0.000 2.817 76 R HA 0.662 5.002 4.340 -0.000 0.000 0.268 76 R C -1.024 175.290 176.300 0.023 0.000 1.027 76 R CA -1.231 54.791 56.100 -0.130 0.000 0.928 76 R CB 1.637 31.645 30.300 -0.487 0.000 1.228 76 R HN 0.193 nan 8.270 nan 0.000 0.469 77 K N 1.392 121.861 120.400 0.114 0.000 2.545 77 K HA 0.304 4.624 4.320 -0.000 0.000 0.252 77 K C -1.156 175.653 176.600 0.349 0.000 0.948 77 K CA -0.579 55.771 56.287 0.104 0.000 0.827 77 K CB 1.863 34.310 32.500 -0.088 0.000 1.128 77 K HN 0.465 nan 8.250 nan 0.000 0.429 78 K N 1.704 122.273 120.400 0.281 0.000 2.144 78 K HA 0.542 4.862 4.320 -0.000 0.000 0.270 78 K C -1.081 175.529 176.600 0.017 0.000 1.005 78 K CA -0.402 55.940 56.287 0.091 0.000 0.932 78 K CB 1.541 34.015 32.500 -0.045 0.000 1.021 78 K HN 0.632 nan 8.250 nan 0.000 0.462 79 A N 3.690 126.500 122.820 -0.017 0.000 2.408 79 A HA 0.457 4.777 4.320 -0.000 0.000 0.295 79 A C -1.180 176.332 177.584 -0.119 0.000 1.040 79 A CA -0.760 51.272 52.037 -0.008 0.000 0.707 79 A CB 0.690 19.754 19.000 0.107 0.000 1.235 79 A HN 0.813 nan 8.150 nan 0.000 0.418 80 I N 3.291 123.780 120.570 -0.135 0.000 2.389 80 I HA 0.746 4.916 4.170 -0.000 0.000 0.288 80 I C -0.988 175.041 176.117 -0.148 0.000 0.999 80 I CA -0.863 60.313 61.300 -0.206 0.000 1.129 80 I CB 1.553 39.434 38.000 -0.198 0.000 1.288 80 I HN 0.563 nan 8.210 nan 0.000 0.444 81 V N 3.621 123.431 119.914 -0.175 0.000 2.513 81 V HA 0.547 4.667 4.120 -0.000 0.000 0.299 81 V C -0.469 175.575 176.094 -0.084 0.000 1.035 81 V CA -0.634 61.618 62.300 -0.081 0.000 0.889 81 V CB 1.493 33.312 31.823 -0.007 0.000 0.988 81 V HN 0.879 nan 8.190 nan 0.000 0.440 82 Q N 3.801 123.569 119.800 -0.052 0.000 2.430 82 Q HA 0.511 4.851 4.340 -0.000 0.000 0.245 82 Q C -0.459 175.535 176.000 -0.011 0.000 1.021 82 Q CA -0.470 55.297 55.803 -0.060 0.000 0.867 82 Q CB 0.923 29.628 28.738 -0.054 0.000 1.210 82 Q HN 1.107 nan 8.270 nan 0.000 0.487 83 V N 1.909 121.829 119.914 0.010 0.000 2.715 83 V HA 0.632 4.752 4.120 -0.000 0.000 0.299 83 V C 0.595 176.712 176.094 0.038 0.000 1.054 83 V CA -0.705 61.636 62.300 0.069 0.000 1.077 83 V CB 0.171 32.096 31.823 0.171 0.000 0.972 83 V HN 0.876 nan 8.190 nan 0.000 0.484 84 A N 6.260 129.107 122.820 0.044 0.000 2.603 84 A HA 0.261 4.580 4.320 -0.000 0.000 0.235 84 A C -1.498 176.102 177.584 0.026 0.000 1.035 84 A CA -0.405 51.650 52.037 0.030 0.000 0.755 84 A CB -0.790 18.230 19.000 0.035 0.000 0.954 84 A HN 0.922 nan 8.150 nan 0.000 0.511 85 P HA 0.206 nan 4.420 nan 0.000 0.259 85 P C 0.525 177.835 177.300 0.017 0.000 1.211 85 P CA 1.508 64.612 63.100 0.008 0.000 0.810 85 P CB 0.041 31.742 31.700 0.002 0.000 0.815 86 G N 2.600 111.414 108.800 0.024 0.000 2.337 86 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.134 86 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.134 86 G C -0.455 174.470 174.900 0.043 0.000 1.052 86 G CA -0.267 44.851 45.100 0.029 0.000 0.737 86 G HN 0.741 nan 8.290 nan 0.000 0.485 87 Q N -1.362 118.476 119.800 0.063 0.000 2.737 87 Q HA 0.789 5.129 4.340 -0.000 0.000 0.307 87 Q C -0.857 175.223 176.000 0.134 0.000 0.905 87 Q CA -1.101 54.751 55.803 0.080 0.000 0.753 87 Q CB 1.378 30.162 28.738 0.076 0.000 1.463 87 Q HN 0.694 nan 8.270 nan 0.000 0.455 88 K N -0.445 120.025 120.400 0.116 0.000 2.615 88 K HA 0.569 4.889 4.320 -0.000 0.000 0.291 88 K C -1.339 175.208 176.600 -0.089 0.000 1.017 88 K CA -0.990 55.373 56.287 0.126 0.000 0.882 88 K CB 1.326 33.895 32.500 0.115 0.000 1.522 88 K HN 0.465 nan 8.250 nan 0.000 0.412 89 I N 2.328 122.650 120.570 -0.413 0.000 2.460 89 I HA 0.165 4.335 4.170 -0.000 0.000 0.277 89 I C 0.599 176.529 176.117 -0.312 0.000 1.057 89 I CA -0.308 60.744 61.300 -0.414 0.000 1.179 89 I CB 0.489 38.033 38.000 -0.760 0.000 1.329 89 I HN 0.853 nan 8.210 nan 0.000 0.478 90 E N 3.420 123.536 120.200 -0.140 0.000 2.209 90 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 90 E C 2.070 178.604 176.600 -0.110 0.000 0.993 90 E CA 1.461 57.795 56.400 -0.108 0.000 0.819 90 E CB 0.396 30.065 29.700 -0.052 0.000 0.745 90 E HN 0.786 nan 8.360 nan 0.000 0.477 91 A N 0.977 123.753 122.820 -0.074 0.000 1.877 91 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 91 A C 2.127 179.657 177.584 -0.090 0.000 1.186 91 A CA 1.038 53.060 52.037 -0.025 0.000 0.620 91 A CB -0.483 18.580 19.000 0.105 0.000 0.822 91 A HN 0.154 nan 8.150 nan 0.000 0.443 92 L N -0.542 120.548 121.223 -0.221 0.000 2.217 92 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 92 L C 2.468 179.027 176.870 -0.518 0.000 1.107 92 L CA 0.609 55.240 54.840 -0.348 0.000 0.783 92 L CB -0.386 41.347 42.059 -0.544 0.000 0.919 92 L HN 0.327 nan 8.230 nan 0.000 0.442 93 E N 0.693 120.633 120.200 -0.433 0.000 2.058 93 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 93 E C 1.464 177.926 176.600 -0.231 0.000 0.997 93 E CA 0.811 56.998 56.400 -0.355 0.000 0.801 93 E CB -0.714 28.866 29.700 -0.200 0.000 0.746 93 E HN 0.423 nan 8.360 nan 0.000 0.450 94 G N 0.000 108.708 108.800 -0.153 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925