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 3gzf_1_B DATA FIRST_RESID 0 DATA SEQUENCE GLFEGDKFVG SFESAAMGTF VIDMRSYETL VNSTSLDRIK SYANSFNKYK DATA SEQUENCE XXXGSMGEAD YRMACYAHLG KALMDYSVSR NDKLYTPPTV SVNSTL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.840 174.900 -0.100 0.000 0.946 0 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 1 L N 0.675 121.845 121.223 -0.088 0.000 2.591 1 L HA 0.476 4.816 4.340 -0.000 0.000 0.228 1 L C -0.300 176.087 176.870 -0.805 0.000 1.133 1 L CA 0.454 55.008 54.840 -0.477 0.000 0.880 1 L CB 0.015 41.807 42.059 -0.445 0.000 1.033 1 L HN 0.055 nan 8.230 nan 0.000 0.450 2 F N -0.492 119.320 119.950 -0.231 0.000 2.547 2 F HA 0.324 4.850 4.527 -0.000 0.000 0.316 2 F C 0.135 175.865 175.800 -0.116 0.000 1.121 2 F CA -1.175 56.723 58.000 -0.170 0.000 0.911 2 F CB 1.402 40.363 39.000 -0.065 0.000 1.179 2 F HN -0.189 nan 8.300 nan 0.000 0.443 3 E N 2.173 122.399 120.200 0.044 0.000 2.180 3 E HA 0.405 4.754 4.350 -0.000 0.000 0.283 3 E C 0.948 177.602 176.600 0.091 0.000 1.061 3 E CA 0.432 56.858 56.400 0.042 0.000 0.861 3 E CB 0.866 30.568 29.700 0.004 0.000 1.056 3 E HN 0.841 nan 8.360 nan 0.000 0.407 4 G N 5.006 113.850 108.800 0.072 0.000 2.677 4 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.321 4 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.321 4 G C 0.681 175.622 174.900 0.068 0.000 1.181 4 G CA 0.776 45.909 45.100 0.054 0.000 0.965 4 G HN 0.593 nan 8.290 nan 0.000 0.548 5 D N 1.105 121.558 120.400 0.087 0.000 2.441 5 D HA 0.165 4.804 4.640 -0.000 0.000 0.210 5 D C 0.965 177.399 176.300 0.223 0.000 1.102 5 D CA 1.130 55.175 54.000 0.076 0.000 0.840 5 D CB 0.054 40.880 40.800 0.044 0.000 0.990 5 D HN 0.767 nan 8.370 nan 0.000 0.505 6 K N -0.187 120.387 120.400 0.290 0.000 2.156 6 K HA 0.248 4.568 4.320 -0.000 0.000 0.254 6 K C -0.523 176.293 176.600 0.360 0.000 0.950 6 K CA -0.900 55.589 56.287 0.338 0.000 0.849 6 K CB 1.395 34.000 32.500 0.174 0.000 1.100 6 K HN -0.144 nan 8.250 nan 0.000 0.434 7 F N 3.106 123.072 119.950 0.026 0.000 2.518 7 F HA 0.165 4.692 4.527 -0.000 0.000 0.359 7 F C 0.081 175.649 175.800 -0.387 0.000 1.118 7 F CA 0.273 57.920 58.000 -0.587 0.000 1.287 7 F CB 0.954 39.660 39.000 -0.490 0.000 1.132 7 F HN 0.301 nan 8.300 nan 0.000 0.587 8 V N 5.041 124.163 119.914 -1.320 0.000 3.432 8 V HA 0.203 4.323 4.120 -0.000 0.000 0.290 8 V C 1.017 176.599 176.094 -0.853 0.000 1.591 8 V CA 0.364 62.233 62.300 -0.718 0.000 1.069 8 V CB 0.028 31.607 31.823 -0.406 0.000 0.892 8 V HN 1.031 nan 8.190 nan 0.000 0.436 9 G N 1.570 109.389 108.800 -1.635 0.000 2.614 9 G HA2 0.321 4.281 3.960 -0.000 0.000 0.239 9 G HA3 0.321 4.281 3.960 -0.000 0.000 0.239 9 G C 0.498 175.185 174.900 -0.354 0.000 1.240 9 G CA 0.737 45.303 45.100 -0.890 0.000 0.842 9 G HN 0.543 nan 8.290 nan 0.000 0.584 10 S N 0.402 115.977 115.700 -0.208 0.000 2.634 10 S HA 0.226 4.696 4.470 -0.000 0.000 0.261 10 S C 1.117 175.688 174.600 -0.049 0.000 1.271 10 S CA -0.276 57.878 58.200 -0.077 0.000 0.985 10 S CB 0.762 63.926 63.200 -0.060 0.000 0.968 10 S HN 0.617 nan 8.310 nan 0.000 0.568 11 F N 1.269 121.129 119.950 -0.150 0.000 2.186 11 F HA 0.013 4.539 4.527 -0.000 0.000 0.299 11 F C 2.027 177.666 175.800 -0.268 0.000 1.090 11 F CA 1.748 59.625 58.000 -0.206 0.000 1.307 11 F CB -0.404 38.463 39.000 -0.223 0.000 1.019 11 F HN 0.650 nan 8.300 nan 0.000 0.489 12 E N 0.184 120.323 120.200 -0.101 0.000 2.028 12 E HA -0.129 4.220 4.350 -0.000 0.000 0.190 12 E C 2.401 178.971 176.600 -0.050 0.000 0.984 12 E CA 1.658 57.974 56.400 -0.139 0.000 0.800 12 E CB -0.654 29.034 29.700 -0.020 0.000 0.758 12 E HN 0.284 nan 8.360 nan 0.000 0.448 13 S N 1.019 116.681 115.700 -0.064 0.000 2.351 13 S HA -0.257 4.213 4.470 -0.000 0.000 0.220 13 S C 2.184 176.740 174.600 -0.074 0.000 1.035 13 S CA 1.220 59.387 58.200 -0.055 0.000 1.031 13 S CB -0.747 62.391 63.200 -0.104 0.000 0.928 13 S HN 0.411 nan 8.310 nan 0.000 0.433 14 A N 2.032 124.748 122.820 -0.173 0.000 1.903 14 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 14 A C 2.417 179.954 177.584 -0.079 0.000 1.191 14 A CA 2.198 54.126 52.037 -0.183 0.000 0.638 14 A CB -1.392 17.396 19.000 -0.352 0.000 0.823 14 A HN 0.617 nan 8.150 nan 0.000 0.451 15 A N -1.147 121.505 122.820 -0.280 0.000 2.032 15 A HA -0.138 4.182 4.320 -0.000 0.000 0.221 15 A C 2.027 179.723 177.584 0.187 0.000 1.165 15 A CA 1.960 53.867 52.037 -0.216 0.000 0.645 15 A CB -0.445 18.405 19.000 -0.251 0.000 0.807 15 A HN 0.527 nan 8.150 nan 0.000 0.453 16 M N -0.959 118.733 119.600 0.155 0.000 2.441 16 M HA 0.157 4.636 4.480 -0.000 0.000 0.244 16 M C 1.134 177.560 176.300 0.210 0.000 1.122 16 M CA 0.662 56.066 55.300 0.174 0.000 1.041 16 M CB -0.521 32.154 32.600 0.125 0.000 1.438 16 M HN 0.331 nan 8.290 nan 0.000 0.484 17 G N 0.273 109.238 108.800 0.276 0.000 2.753 17 G HA2 0.523 4.483 3.960 -0.000 0.000 0.285 17 G HA3 0.523 4.483 3.960 -0.000 0.000 0.285 17 G C -1.024 174.117 174.900 0.401 0.000 1.344 17 G CA -0.214 45.052 45.100 0.277 0.000 1.050 17 G HN 0.109 nan 8.290 nan 0.000 0.532 18 T N 0.773 115.552 114.554 0.375 0.000 2.786 18 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 18 T C -1.196 173.832 174.700 0.547 0.000 0.992 18 T CA -0.054 62.262 62.100 0.360 0.000 0.954 18 T CB 0.566 69.549 68.868 0.192 0.000 0.934 18 T HN 0.675 nan 8.240 nan 0.000 0.440 19 F N 0.846 120.974 119.950 0.298 0.000 2.719 19 F HA 0.703 5.230 4.527 -0.000 0.000 0.309 19 F C -1.775 174.149 175.800 0.207 0.000 1.138 19 F CA -1.484 56.711 58.000 0.325 0.000 0.943 19 F CB 0.461 39.699 39.000 0.398 0.000 1.304 19 F HN 0.222 nan 8.300 nan 0.000 0.445 20 V N 3.453 123.406 119.914 0.066 0.000 2.461 20 V HA 0.296 4.415 4.120 -0.000 0.000 0.275 20 V C 0.416 176.372 176.094 -0.231 0.000 1.047 20 V CA -0.469 61.752 62.300 -0.131 0.000 0.955 20 V CB 1.082 32.917 31.823 0.020 0.000 0.988 20 V HN 0.647 nan 8.190 nan 0.000 0.471 21 I N 6.270 126.591 120.570 -0.415 0.000 2.363 21 I HA 0.290 4.459 4.170 -0.000 0.000 0.292 21 I C -0.018 175.820 176.117 -0.466 0.000 1.075 21 I CA 0.081 61.145 61.300 -0.394 0.000 1.333 21 I CB 0.470 38.230 38.000 -0.399 0.000 1.415 21 I HN 0.827 nan 8.210 nan 0.000 0.502 22 D N 5.220 125.366 120.400 -0.422 0.000 2.781 22 D HA 0.228 4.868 4.640 -0.000 0.000 0.295 22 D C 0.713 176.804 176.300 -0.348 0.000 1.143 22 D CA -0.891 52.878 54.000 -0.385 0.000 1.076 22 D CB 0.475 41.219 40.800 -0.092 0.000 1.444 22 D HN 0.463 nan 8.370 nan 0.000 0.567 23 M N -1.116 118.463 119.600 -0.034 0.000 2.374 23 M HA 0.053 4.533 4.480 -0.000 0.000 0.264 23 M C 1.224 177.591 176.300 0.112 0.000 1.067 23 M CA 1.044 56.426 55.300 0.137 0.000 1.103 23 M CB -0.117 32.593 32.600 0.182 0.000 1.402 23 M HN 0.161 nan 8.290 nan 0.000 0.444 24 R N 1.077 121.607 120.500 0.051 0.000 2.100 24 R HA 0.033 4.373 4.340 -0.000 0.000 0.220 24 R C 2.663 178.967 176.300 0.007 0.000 1.091 24 R CA 1.593 57.727 56.100 0.058 0.000 0.986 24 R CB -0.290 30.056 30.300 0.076 0.000 0.888 24 R HN 0.656 nan 8.270 nan 0.000 0.444 25 S N 0.104 115.753 115.700 -0.085 0.000 2.395 25 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 25 S C 1.959 176.394 174.600 -0.275 0.000 1.027 25 S CA 0.520 58.508 58.200 -0.354 0.000 0.965 25 S CB -0.641 62.228 63.200 -0.552 0.000 0.812 25 S HN 0.364 nan 8.310 nan 0.000 0.482 26 Y N 2.633 122.785 120.300 -0.247 0.000 2.128 26 Y HA -0.150 4.399 4.550 -0.000 0.000 0.284 26 Y C 2.611 178.484 175.900 -0.046 0.000 1.154 26 Y CA 2.083 60.099 58.100 -0.138 0.000 1.149 26 Y CB -0.500 37.906 38.460 -0.089 0.000 0.976 26 Y HN 0.437 nan 8.280 nan 0.000 0.505 27 E N -0.827 119.436 120.200 0.106 0.000 2.085 27 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 27 E C 1.830 178.395 176.600 -0.059 0.000 0.994 27 E CA 2.139 58.566 56.400 0.044 0.000 0.801 27 E CB -0.177 29.582 29.700 0.097 0.000 0.743 27 E HN 0.553 nan 8.360 nan 0.000 0.453 28 T N 1.470 115.990 114.554 -0.056 0.000 2.737 28 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 28 T C 1.983 176.648 174.700 -0.058 0.000 1.038 28 T CA 1.260 63.346 62.100 -0.023 0.000 1.144 28 T CB -0.212 68.697 68.868 0.068 0.000 0.866 28 T HN 0.137 nan 8.240 nan 0.000 0.434 29 L N 0.614 121.755 121.223 -0.138 0.000 2.005 29 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 29 L C 2.756 179.537 176.870 -0.148 0.000 1.072 29 L CA 0.857 55.631 54.840 -0.111 0.000 0.744 29 L CB -0.752 41.221 42.059 -0.143 0.000 0.895 29 L HN 0.096 nan 8.230 nan 0.000 0.433 30 V N 0.285 120.015 119.914 -0.307 0.000 2.370 30 V HA -0.319 3.801 4.120 -0.000 0.000 0.252 30 V C 1.822 177.825 176.094 -0.151 0.000 1.068 30 V CA 1.768 63.893 62.300 -0.293 0.000 1.061 30 V CB -0.635 30.917 31.823 -0.451 0.000 0.656 30 V HN 0.511 nan 8.190 nan 0.000 0.455 31 N N -0.130 118.501 118.700 -0.115 0.000 2.383 31 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 31 N C 1.160 176.640 175.510 -0.050 0.000 1.141 31 N CA 0.961 53.972 53.050 -0.064 0.000 0.851 31 N CB 0.456 38.919 38.487 -0.040 0.000 0.976 31 N HN 0.652 nan 8.380 nan 0.000 0.465 32 S N -2.114 113.554 115.700 -0.054 0.000 3.031 32 S HA 0.237 4.707 4.470 -0.000 0.000 0.253 32 S C 0.694 175.269 174.600 -0.043 0.000 0.996 32 S CA -0.501 57.677 58.200 -0.038 0.000 1.098 32 S CB 0.466 63.652 63.200 -0.023 0.000 1.042 32 S HN -0.038 nan 8.310 nan 0.000 0.593 33 T N 0.787 115.301 114.554 -0.067 0.000 3.074 33 T HA 0.269 4.619 4.350 -0.000 0.000 0.258 33 T C 0.994 175.620 174.700 -0.124 0.000 0.891 33 T CA 0.536 62.579 62.100 -0.096 0.000 0.867 33 T CB 0.510 69.310 68.868 -0.113 0.000 1.261 33 T HN 0.567 nan 8.240 nan 0.000 0.537 34 S N 1.864 117.500 115.700 -0.106 0.000 2.481 34 S HA 0.395 4.865 4.470 -0.000 0.000 0.267 34 S C 1.445 175.977 174.600 -0.113 0.000 1.174 34 S CA -0.557 57.580 58.200 -0.106 0.000 1.027 34 S CB -0.178 62.974 63.200 -0.081 0.000 1.117 34 S HN -0.028 nan 8.310 nan 0.000 0.495 35 L N 1.457 122.626 121.223 -0.090 0.000 2.171 35 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 35 L C 1.786 178.617 176.870 -0.065 0.000 1.084 35 L CA 2.050 56.852 54.840 -0.063 0.000 0.771 35 L CB -1.518 40.524 42.059 -0.029 0.000 0.890 35 L HN 0.684 nan 8.230 nan 0.000 0.437 36 D N -1.212 119.138 120.400 -0.083 0.000 2.091 36 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 36 D C 2.311 178.522 176.300 -0.149 0.000 0.980 36 D CA 0.928 54.872 54.000 -0.093 0.000 0.831 36 D CB 0.012 40.761 40.800 -0.084 0.000 0.987 36 D HN 0.323 nan 8.370 nan 0.000 0.460 37 R N 0.370 120.747 120.500 -0.205 0.000 2.083 37 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 37 R C 2.561 178.649 176.300 -0.353 0.000 1.137 37 R CA 0.823 56.707 56.100 -0.359 0.000 0.951 37 R CB -0.470 29.597 30.300 -0.387 0.000 0.851 37 R HN 0.285 nan 8.270 nan 0.000 0.434 38 I N 1.086 121.531 120.570 -0.209 0.000 2.118 38 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 38 I C 2.501 178.630 176.117 0.020 0.000 1.070 38 I CA 1.512 62.769 61.300 -0.071 0.000 1.327 38 I CB -0.406 37.575 38.000 -0.032 0.000 1.034 38 I HN 0.177 nan 8.210 nan 0.000 0.405 39 K N 0.772 121.162 120.400 -0.016 0.000 2.020 39 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 39 K C 2.395 179.002 176.600 0.012 0.000 1.050 39 K CA 2.193 58.487 56.287 0.012 0.000 0.929 39 K CB -0.363 32.133 32.500 -0.007 0.000 0.714 39 K HN 0.459 nan 8.250 nan 0.000 0.443 40 S N 0.563 116.221 115.700 -0.069 0.000 2.365 40 S HA -0.239 4.231 4.470 -0.000 0.000 0.221 40 S C 2.083 176.691 174.600 0.014 0.000 1.037 40 S CA 1.401 59.551 58.200 -0.084 0.000 1.060 40 S CB -0.897 62.174 63.200 -0.215 0.000 0.974 40 S HN 0.243 nan 8.310 nan 0.000 0.427 41 Y N 2.721 123.035 120.300 0.024 0.000 2.102 41 Y HA -0.146 4.404 4.550 -0.000 0.000 0.280 41 Y C 3.160 179.171 175.900 0.185 0.000 1.178 41 Y CA 0.543 58.710 58.100 0.113 0.000 1.146 41 Y CB -1.461 37.043 38.460 0.073 0.000 0.968 41 Y HN 0.442 nan 8.280 nan 0.000 0.504 42 A N 0.301 123.307 122.820 0.311 0.000 1.927 42 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 42 A C 2.183 179.920 177.584 0.254 0.000 1.185 42 A CA 2.163 54.343 52.037 0.239 0.000 0.639 42 A CB -0.861 18.222 19.000 0.138 0.000 0.820 42 A HN 0.495 nan 8.150 nan 0.000 0.451 43 N N 0.364 119.181 118.700 0.195 0.000 2.223 43 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 43 N C 1.732 177.365 175.510 0.205 0.000 1.016 43 N CA 1.611 54.762 53.050 0.167 0.000 0.863 43 N CB -0.368 38.178 38.487 0.100 0.000 0.983 43 N HN 0.638 nan 8.380 nan 0.000 0.429 44 S N -0.825 115.036 115.700 0.268 0.000 2.603 44 S HA 0.025 4.495 4.470 -0.000 0.000 0.220 44 S C 1.629 176.434 174.600 0.341 0.000 0.967 44 S CA -0.369 57.996 58.200 0.276 0.000 0.920 44 S CB -0.645 62.779 63.200 0.374 0.000 0.773 44 S HN 0.329 nan 8.310 nan 0.000 0.529 45 F N 4.153 124.237 119.950 0.224 0.000 2.046 45 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 45 F C 2.086 177.988 175.800 0.170 0.000 1.123 45 F CA 2.037 60.172 58.000 0.225 0.000 1.199 45 F CB -0.490 38.606 39.000 0.161 0.000 0.972 45 F HN 0.158 nan 8.300 nan 0.000 0.474 46 N N 1.226 119.988 118.700 0.103 0.000 2.037 46 N HA -0.314 4.426 4.740 -0.000 0.000 0.196 46 N C 1.843 177.254 175.510 -0.165 0.000 1.034 46 N CA 1.894 54.910 53.050 -0.056 0.000 0.861 46 N CB -1.006 37.523 38.487 0.069 0.000 1.039 46 N HN 0.426 nan 8.380 nan 0.000 0.427 47 K N 0.690 121.017 120.400 -0.122 0.000 2.032 47 K HA -0.205 4.114 4.320 -0.000 0.000 0.218 47 K C 1.179 177.605 176.600 -0.289 0.000 1.054 47 K CA 1.591 57.740 56.287 -0.230 0.000 0.941 47 K CB -0.404 31.898 32.500 -0.328 0.000 0.720 47 K HN 0.270 nan 8.250 nan 0.000 0.449 48 Y N 1.154 121.375 120.300 -0.133 0.000 2.473 48 Y HA 0.050 4.600 4.550 -0.000 0.000 0.329 48 Y C 0.793 176.557 175.900 -0.226 0.000 1.207 48 Y CA -0.072 57.951 58.100 -0.129 0.000 1.266 48 Y CB 0.130 38.561 38.460 -0.048 0.000 1.091 48 Y HN 0.123 nan 8.280 nan 0.000 0.501 54 S N 1.138 116.849 115.700 0.018 0.000 2.560 54 S HA 0.290 4.760 4.470 -0.000 0.000 0.323 54 S C 0.830 175.450 174.600 0.034 0.000 1.191 54 S CA 0.350 58.564 58.200 0.024 0.000 1.231 54 S CB 0.225 63.429 63.200 0.006 0.000 1.224 54 S HN 1.826 nan 8.310 nan 0.000 0.545 55 M N 3.105 122.739 119.600 0.058 0.000 4.002 55 M HA -0.168 4.312 4.480 -0.000 0.000 0.157 55 M C 0.585 176.923 176.300 0.063 0.000 1.527 55 M CA 1.088 56.439 55.300 0.085 0.000 1.084 55 M CB -1.000 31.657 32.600 0.096 0.000 1.344 55 M HN 0.914 nan 8.290 nan 0.000 0.240 56 G N 3.402 112.242 108.800 0.067 0.000 2.546 56 G HA2 0.211 4.171 3.960 -0.000 0.000 0.239 56 G HA3 0.211 4.171 3.960 -0.000 0.000 0.239 56 G C 0.267 175.199 174.900 0.054 0.000 1.476 56 G CA 0.334 45.462 45.100 0.046 0.000 1.064 56 G HN 0.842 nan 8.290 nan 0.000 0.561 57 E N -1.144 119.080 120.200 0.041 0.000 2.013 57 E HA 0.145 4.495 4.350 -0.000 0.000 0.194 57 E C 2.325 178.960 176.600 0.059 0.000 0.973 57 E CA 1.025 57.450 56.400 0.042 0.000 0.842 57 E CB -0.210 29.503 29.700 0.022 0.000 0.801 57 E HN 0.647 nan 8.360 nan 0.000 0.476 58 A N 1.427 124.259 122.820 0.020 0.000 5.065 58 A HA -0.415 3.905 4.320 -0.000 0.000 0.353 58 A C 1.468 179.050 177.584 -0.002 0.000 1.666 58 A CA 2.577 54.622 52.037 0.014 0.000 0.694 58 A CB -2.347 16.675 19.000 0.037 0.000 1.495 58 A HN 0.605 nan 8.150 nan 0.000 0.410 59 D N -2.024 118.409 120.400 0.055 0.000 2.123 59 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 59 D C 1.696 177.969 176.300 -0.046 0.000 0.992 59 D CA 1.963 56.019 54.000 0.094 0.000 0.833 59 D CB -0.439 40.467 40.800 0.177 0.000 0.954 59 D HN 0.690 nan 8.370 nan 0.000 0.455 60 Y N 1.773 122.004 120.300 -0.115 0.000 2.128 60 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 60 Y C 2.682 178.416 175.900 -0.275 0.000 1.154 60 Y CA 1.731 59.730 58.100 -0.168 0.000 1.149 60 Y CB -0.010 38.386 38.460 -0.107 0.000 0.976 60 Y HN -0.205 nan 8.280 nan 0.000 0.505 61 R N -0.381 119.954 120.500 -0.275 0.000 2.112 61 R HA -0.252 4.088 4.340 -0.000 0.000 0.242 61 R C 2.171 177.966 176.300 -0.842 0.000 1.137 61 R CA 2.204 57.977 56.100 -0.545 0.000 0.944 61 R CB -0.331 29.717 30.300 -0.420 0.000 0.857 61 R HN 0.366 nan 8.270 nan 0.000 0.435 62 M N -0.183 119.035 119.600 -0.636 0.000 2.108 62 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 62 M C 2.419 178.223 176.300 -0.826 0.000 1.066 62 M CA 1.794 56.732 55.300 -0.603 0.000 1.107 62 M CB -1.135 31.228 32.600 -0.394 0.000 1.356 62 M HN 0.293 nan 8.290 nan 0.000 0.406 63 A N -0.591 121.562 122.820 -1.112 0.000 1.940 63 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 63 A C 2.535 179.885 177.584 -0.389 0.000 1.176 63 A CA 1.870 53.406 52.037 -0.836 0.000 0.631 63 A CB -1.219 17.457 19.000 -0.540 0.000 0.814 63 A HN 0.578 nan 8.150 nan 0.000 0.446 64 C N -1.930 117.048 119.300 -0.536 0.000 2.442 64 C HA -0.114 4.346 4.460 -0.000 0.000 0.279 64 C C 2.475 177.498 174.990 0.055 0.000 1.237 64 C CA 0.935 59.794 59.018 -0.267 0.000 1.722 64 C CB -1.733 25.783 27.740 -0.373 0.000 2.056 64 C HN 0.725 nan 8.230 nan 0.000 0.469 65 Y N 1.125 121.311 120.300 -0.189 0.000 2.139 65 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 65 Y C 2.761 178.683 175.900 0.037 0.000 1.179 65 Y CA 0.827 58.828 58.100 -0.166 0.000 1.161 65 Y CB -0.599 37.623 38.460 -0.397 0.000 0.970 65 Y HN 0.367 nan 8.280 nan 0.000 0.511 66 A N -0.372 122.601 122.820 0.256 0.000 1.902 66 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 66 A C 1.698 179.570 177.584 0.480 0.000 1.181 66 A CA 1.938 54.217 52.037 0.405 0.000 0.623 66 A CB -1.035 18.219 19.000 0.424 0.000 0.818 66 A HN 0.502 nan 8.150 nan 0.000 0.443 67 H N -0.564 118.705 119.070 0.332 0.000 2.253 67 H HA -0.110 4.446 4.556 -0.000 0.000 0.296 67 H C 2.000 177.512 175.328 0.305 0.000 1.074 67 H CA 1.873 58.155 56.048 0.390 0.000 1.263 67 H CB -0.197 29.756 29.762 0.317 0.000 1.363 67 H HN 0.264 nan 8.280 nan 0.000 0.489 68 L N 0.392 121.795 121.223 0.299 0.000 2.021 68 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 68 L C 2.340 179.227 176.870 0.029 0.000 1.074 68 L CA 2.199 56.934 54.840 -0.175 0.000 0.760 68 L CB -1.668 39.983 42.059 -0.680 0.000 0.889 68 L HN 0.571 nan 8.230 nan 0.000 0.433 69 G N -0.038 108.926 108.800 0.274 0.000 2.631 69 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.219 69 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.219 69 G C 1.746 176.730 174.900 0.140 0.000 1.214 69 G CA 1.162 46.462 45.100 0.333 0.000 0.785 69 G HN 0.434 nan 8.290 nan 0.000 0.596 70 K N 0.560 120.967 120.400 0.010 0.000 2.032 70 K HA -0.071 4.248 4.320 -0.000 0.000 0.209 70 K C 2.957 179.467 176.600 -0.151 0.000 1.048 70 K CA 1.346 57.510 56.287 -0.204 0.000 0.927 70 K CB -0.422 31.626 32.500 -0.754 0.000 0.712 70 K HN 0.241 nan 8.250 nan 0.000 0.441 71 A N 1.662 124.404 122.820 -0.130 0.000 1.884 71 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 71 A C 2.207 179.817 177.584 0.043 0.000 1.197 71 A CA 1.725 53.732 52.037 -0.049 0.000 0.637 71 A CB -0.829 18.192 19.000 0.035 0.000 0.827 71 A HN 0.334 nan 8.150 nan 0.000 0.450 72 L N -1.344 119.935 121.223 0.092 0.000 2.012 72 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 72 L C 2.878 179.913 176.870 0.275 0.000 1.073 72 L CA 1.427 56.413 54.840 0.244 0.000 0.748 72 L CB -0.562 41.646 42.059 0.249 0.000 0.891 72 L HN 0.356 nan 8.230 nan 0.000 0.431 73 M N -0.581 119.112 119.600 0.155 0.000 2.159 73 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 73 M C 1.909 178.231 176.300 0.036 0.000 1.063 73 M CA 1.582 56.944 55.300 0.102 0.000 1.110 73 M CB -1.199 31.432 32.600 0.052 0.000 1.374 73 M HN 0.255 nan 8.290 nan 0.000 0.411 74 D N -0.848 119.555 120.400 0.004 0.000 2.097 74 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 74 D C 1.952 178.233 176.300 -0.032 0.000 0.989 74 D CA 1.242 55.224 54.000 -0.030 0.000 0.827 74 D CB -0.635 40.136 40.800 -0.047 0.000 0.966 74 D HN 0.452 nan 8.370 nan 0.000 0.456 75 Y N 2.199 122.444 120.300 -0.093 0.000 2.165 75 Y HA -0.298 4.252 4.550 -0.000 0.000 0.286 75 Y C 2.573 178.314 175.900 -0.264 0.000 1.155 75 Y CA 2.341 60.344 58.100 -0.161 0.000 1.164 75 Y CB -0.161 38.203 38.460 -0.161 0.000 0.978 75 Y HN 0.005 nan 8.280 nan 0.000 0.513 76 S N -1.094 114.429 115.700 -0.296 0.000 2.382 76 S HA -0.183 4.286 4.470 -0.000 0.000 0.228 76 S C 1.940 176.342 174.600 -0.330 0.000 1.027 76 S CA 1.455 59.412 58.200 -0.406 0.000 0.991 76 S CB -1.160 62.014 63.200 -0.044 0.000 0.823 76 S HN 0.273 nan 8.310 nan 0.000 0.469 77 V N 1.917 121.702 119.914 -0.214 0.000 2.244 77 V HA 0.018 4.137 4.120 -0.000 0.000 0.244 77 V C 1.475 177.441 176.094 -0.214 0.000 1.042 77 V CA 1.623 63.823 62.300 -0.166 0.000 1.006 77 V CB -0.670 31.093 31.823 -0.101 0.000 0.641 77 V HN 0.824 nan 8.190 nan 0.000 0.446 78 S N 0.571 116.124 115.700 -0.245 0.000 2.640 78 S HA 0.378 4.848 4.470 -0.000 0.000 0.320 78 S C 0.033 174.417 174.600 -0.360 0.000 1.097 78 S CA -0.804 57.258 58.200 -0.229 0.000 1.092 78 S CB 1.208 64.329 63.200 -0.133 0.000 0.988 78 S HN 0.301 nan 8.310 nan 0.000 0.470 79 R N 3.109 123.351 120.500 -0.429 0.000 4.980 79 R HA 0.114 4.454 4.340 -0.000 0.000 0.190 79 R C -0.831 175.331 176.300 -0.230 0.000 2.095 79 R CA 0.126 55.820 56.100 -0.677 0.000 1.717 79 R CB -1.753 28.270 30.300 -0.461 0.000 1.337 79 R HN 0.692 nan 8.270 nan 0.000 0.820 80 N N 1.428 120.089 118.700 -0.065 0.000 2.420 80 N HA 0.053 4.793 4.740 -0.000 0.000 0.249 80 N C -0.876 174.794 175.510 0.266 0.000 1.033 80 N CA -0.522 52.592 53.050 0.106 0.000 0.944 80 N CB 0.868 39.377 38.487 0.037 0.000 1.113 80 N HN -0.010 nan 8.380 nan 0.000 0.502 81 D N 2.190 122.716 120.400 0.209 0.000 2.583 81 D HA -0.037 4.602 4.640 -0.000 0.000 0.232 81 D C 0.116 176.430 176.300 0.023 0.000 1.128 81 D CA 1.062 55.102 54.000 0.068 0.000 0.859 81 D CB 0.542 41.363 40.800 0.035 0.000 1.169 81 D HN 0.434 nan 8.370 nan 0.000 0.481 82 K N 1.588 121.961 120.400 -0.045 0.000 2.542 82 K HA 0.339 4.658 4.320 -0.000 0.000 0.259 82 K C -1.512 175.024 176.600 -0.107 0.000 0.932 82 K CA -0.886 55.374 56.287 -0.046 0.000 0.820 82 K CB 1.473 33.966 32.500 -0.013 0.000 1.345 82 K HN 0.191 nan 8.250 nan 0.000 0.432 83 L N 4.256 125.430 121.223 -0.083 0.000 2.367 83 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 83 L C -1.231 175.562 176.870 -0.128 0.000 1.129 83 L CA 0.211 54.986 54.840 -0.108 0.000 0.839 83 L CB 0.312 42.337 42.059 -0.058 0.000 1.133 83 L HN 0.612 nan 8.230 nan 0.000 0.453 84 Y N 4.158 124.235 120.300 -0.372 0.000 2.342 84 Y HA 0.671 5.221 4.550 -0.000 0.000 0.334 84 Y C -0.246 175.582 175.900 -0.120 0.000 1.067 84 Y CA -0.212 57.700 58.100 -0.314 0.000 1.128 84 Y CB 1.294 39.385 38.460 -0.615 0.000 1.200 84 Y HN 0.816 nan 8.280 nan 0.000 0.464 85 T N 4.372 118.387 114.554 -0.898 0.000 2.903 85 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 85 T C -3.050 171.140 174.700 -0.851 0.000 1.093 85 T CA -2.347 59.409 62.100 -0.573 0.000 1.002 85 T CB 1.901 70.623 68.868 -0.243 0.000 1.127 85 T HN 0.319 nan 8.240 nan 0.000 0.488 86 P HA 0.313 nan 4.420 nan 0.000 0.272 86 P C -2.434 174.705 177.300 -0.268 0.000 1.240 86 P CA -1.174 61.804 63.100 -0.203 0.000 0.791 86 P CB -0.538 31.183 31.700 0.035 0.000 0.978 87 P HA 0.050 nan 4.420 nan 0.000 0.271 87 P C -0.375 176.875 177.300 -0.083 0.000 1.218 87 P CA 0.249 63.079 63.100 -0.449 0.000 0.780 87 P CB 0.126 31.477 31.700 -0.582 0.000 0.901 88 T N 1.534 116.044 114.554 -0.073 0.000 2.907 88 T HA 0.317 4.667 4.350 -0.000 0.000 0.298 88 T C 0.254 174.961 174.700 0.010 0.000 1.017 88 T CA 0.039 62.129 62.100 -0.017 0.000 1.118 88 T CB 0.225 69.084 68.868 -0.015 0.000 0.948 88 T HN 0.112 nan 8.240 nan 0.000 0.531 89 V N 2.086 121.992 119.914 -0.013 0.000 3.102 89 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 89 V C -0.289 175.779 176.094 -0.044 0.000 1.135 89 V CA -0.900 61.378 62.300 -0.037 0.000 1.022 89 V CB 2.669 34.416 31.823 -0.127 0.000 1.056 89 V HN 0.863 nan 8.190 nan 0.000 0.436 90 S N 0.705 116.379 115.700 -0.043 0.000 2.521 90 S HA 0.724 5.194 4.470 -0.000 0.000 0.295 90 S C -0.858 173.711 174.600 -0.051 0.000 1.098 90 S CA -0.489 57.687 58.200 -0.040 0.000 0.999 90 S CB 1.903 65.089 63.200 -0.023 0.000 1.034 90 S HN 0.458 nan 8.310 nan 0.000 0.483 91 V N 4.242 124.124 119.914 -0.052 0.000 2.459 91 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 91 V C -0.241 175.831 176.094 -0.036 0.000 1.029 91 V CA -0.662 61.606 62.300 -0.053 0.000 0.874 91 V CB 1.514 33.299 31.823 -0.064 0.000 0.985 91 V HN 0.815 nan 8.190 nan 0.000 0.438 92 N N 1.953 120.635 118.700 -0.031 0.000 2.235 92 N HA 0.338 5.077 4.740 -0.000 0.000 0.293 92 N C -0.390 175.108 175.510 -0.020 0.000 1.083 92 N CA -0.317 52.720 53.050 -0.023 0.000 0.801 92 N CB 2.424 40.900 38.487 -0.017 0.000 1.559 92 N HN 0.637 nan 8.380 nan 0.000 0.472 93 S N -0.129 115.560 115.700 -0.017 0.000 2.641 93 S HA 0.177 4.647 4.470 -0.000 0.000 0.251 93 S C 0.578 175.171 174.600 -0.012 0.000 1.332 93 S CA 0.486 58.677 58.200 -0.015 0.000 0.968 93 S CB 0.203 63.396 63.200 -0.013 0.000 0.987 93 S HN 0.682 nan 8.310 nan 0.000 0.587 94 T N 0.109 114.657 114.554 -0.010 0.000 4.130 94 T HA 0.379 4.729 4.350 -0.000 0.000 0.262 94 T C 0.009 174.705 174.700 -0.007 0.000 0.951 94 T CA -0.626 61.469 62.100 -0.008 0.000 1.180 94 T CB -0.797 68.066 68.868 -0.008 0.000 1.009 94 T HN 0.615 nan 8.240 nan 0.000 0.536 95 L N 0.000 121.219 121.223 -0.006 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 95 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502