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 3ohj_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.154 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 F N 0.002 119.959 119.950 0.012 0.000 2.027 2 F HA 0.810 5.337 4.527 0.000 0.000 0.213 2 F C -0.679 175.132 175.800 0.019 0.000 1.294 2 F CA 0.427 58.436 58.000 0.015 0.000 1.211 2 F CB -0.167 38.841 39.000 0.013 0.000 2.009 2 F HN 0.908 nan 8.300 nan 0.000 0.111 3 A N 0.985 123.896 122.820 0.150 0.000 2.435 3 A HA 0.041 4.361 4.320 0.000 0.000 0.686 3 A C -1.158 176.363 177.584 -0.104 0.000 0.138 3 A CA -0.009 52.035 52.037 0.013 0.000 0.024 3 A CB -1.890 17.138 19.000 0.048 0.000 3.974 3 A HN 0.438 nan 8.150 nan 0.000 0.548 4 I N 3.960 124.475 120.570 -0.091 0.000 2.377 4 I HA 0.281 4.451 4.170 0.000 0.000 0.282 4 I C 0.863 176.968 176.117 -0.020 0.000 1.091 4 I CA -0.557 60.689 61.300 -0.090 0.000 1.207 4 I CB 1.022 38.952 38.000 -0.117 0.000 1.429 4 I HN 0.727 nan 8.210 nan 0.000 0.491 5 V N 7.094 127.023 119.914 0.025 0.000 3.139 5 V HA 0.093 4.213 4.120 0.000 0.000 0.307 5 V C 0.177 176.320 176.094 0.080 0.000 1.095 5 V CA 0.175 62.508 62.300 0.057 0.000 1.160 5 V CB 1.191 33.061 31.823 0.077 0.000 1.003 5 V HN 0.842 nan 8.190 nan 0.000 0.489 6 K N 3.100 123.539 120.400 0.066 0.000 2.463 6 K HA 0.720 5.040 4.320 0.000 0.000 0.255 6 K C -0.881 175.774 176.600 0.091 0.000 0.942 6 K CA -0.431 55.897 56.287 0.069 0.000 0.814 6 K CB 1.967 34.475 32.500 0.013 0.000 1.122 6 K HN 0.712 nan 8.250 nan 0.000 0.425 7 T N 0.603 115.253 114.554 0.160 0.000 2.889 7 T HA 0.508 4.858 4.350 0.000 0.000 0.315 7 T C 0.371 175.164 174.700 0.155 0.000 1.291 7 T CA 0.303 62.475 62.100 0.120 0.000 1.028 7 T CB 1.267 70.178 68.868 0.070 0.000 1.235 7 T HN 1.246 nan 8.240 nan 0.000 0.491 8 G N 1.357 110.211 108.800 0.091 0.000 2.203 8 G HA2 0.105 4.065 3.960 0.000 0.000 0.263 8 G HA3 0.105 4.065 3.960 0.000 0.000 0.263 8 G C 1.332 176.277 174.900 0.076 0.000 1.012 8 G CA 1.051 46.206 45.100 0.092 0.000 0.749 8 G HN 2.362 nan 8.290 nan 0.000 0.512 9 G N -1.712 107.118 108.800 0.051 0.000 2.176 9 G HA2 -0.182 3.779 3.960 0.000 0.000 0.252 9 G HA3 -0.182 3.779 3.960 0.000 0.000 0.252 9 G C 0.074 174.968 174.900 -0.009 0.000 1.024 9 G CA 1.338 46.449 45.100 0.018 0.000 0.755 9 G HN 1.195 nan 8.290 nan 0.000 0.507 10 K N -0.542 119.854 120.400 -0.005 0.000 2.532 10 K HA 0.522 4.842 4.320 0.000 0.000 0.265 10 K C -0.122 176.334 176.600 -0.241 0.000 0.948 10 K CA -0.899 55.296 56.287 -0.153 0.000 0.842 10 K CB 1.616 34.000 32.500 -0.194 0.000 1.392 10 K HN 0.362 nan 8.250 nan 0.000 0.436 11 Q N 1.384 120.910 119.800 -0.457 0.000 2.297 11 Q HA 0.572 4.912 4.340 0.000 0.000 0.268 11 Q C -1.154 174.441 176.000 -0.676 0.000 1.045 11 Q CA -0.935 54.660 55.803 -0.347 0.000 0.861 11 Q CB 1.857 30.496 28.738 -0.166 0.000 1.344 11 Q HN 0.523 nan 8.270 nan 0.000 0.452 12 Y N -1.036 119.225 120.300 -0.066 0.000 2.552 12 Y HA 0.367 4.917 4.550 0.000 0.000 0.337 12 Y C -0.729 175.104 175.900 -0.112 0.000 1.094 12 Y CA -1.094 56.961 58.100 -0.075 0.000 1.028 12 Y CB 2.251 40.678 38.460 -0.054 0.000 1.321 12 Y HN 0.609 nan 8.280 nan 0.000 0.456 13 R N 2.684 123.189 120.500 0.007 0.000 2.235 13 R HA 0.585 4.925 4.340 0.000 0.000 0.338 13 R C -1.428 174.843 176.300 -0.049 0.000 1.087 13 R CA -0.232 55.785 56.100 -0.138 0.000 0.948 13 R CB -0.055 30.105 30.300 -0.234 0.000 1.099 13 R HN 0.559 nan 8.270 nan 0.000 0.483 14 V N 2.287 122.183 119.914 -0.031 0.000 2.973 14 V HA 0.481 4.601 4.120 0.000 0.000 0.314 14 V C 0.506 176.628 176.094 0.046 0.000 1.066 14 V CA -0.708 61.598 62.300 0.010 0.000 1.021 14 V CB 1.703 33.532 31.823 0.010 0.000 1.076 14 V HN 0.760 nan 8.190 nan 0.000 0.462 15 E N 1.433 121.670 120.200 0.062 0.000 2.419 15 E HA 0.375 4.725 4.350 0.000 0.000 0.222 15 E C -2.071 174.569 176.600 0.067 0.000 0.826 15 E CA -1.253 55.205 56.400 0.097 0.000 0.903 15 E CB 1.600 31.360 29.700 0.099 0.000 1.838 15 E HN 0.411 nan 8.360 nan 0.000 0.403 16 P HA 0.035 nan 4.420 nan 0.000 0.222 16 P C 0.305 177.624 177.300 0.031 0.000 1.153 16 P CA 0.878 64.003 63.100 0.042 0.000 0.798 16 P CB 0.499 32.220 31.700 0.035 0.000 0.796 17 G N 0.955 109.772 108.800 0.028 0.000 3.743 17 G HA2 0.473 4.433 3.960 0.000 0.000 0.289 17 G HA3 0.473 4.433 3.960 0.000 0.000 0.289 17 G C -0.704 174.206 174.900 0.016 0.000 2.097 17 G CA -0.251 44.861 45.100 0.020 0.000 0.624 17 G HN 0.117 nan 8.290 nan 0.000 0.402 18 L N -1.593 119.638 121.223 0.013 0.000 2.332 18 L HA 1.101 5.441 4.340 0.000 0.000 0.242 18 L C -0.696 176.171 176.870 -0.006 0.000 1.127 18 L CA -1.650 53.193 54.840 0.006 0.000 0.948 18 L CB 0.944 43.009 42.059 0.010 0.000 1.553 18 L HN 0.399 nan 8.230 nan 0.000 0.419 19 K N -1.099 119.292 120.400 -0.014 0.000 3.727 19 K HA 0.777 5.097 4.320 0.000 0.000 0.423 19 K C -2.301 174.273 176.600 -0.043 0.000 1.036 19 K CA -0.215 56.048 56.287 -0.040 0.000 0.806 19 K CB 0.163 32.634 32.500 -0.048 0.000 1.515 19 K HN 0.730 nan 8.250 nan 0.000 0.545 20 L N 0.319 121.495 121.223 -0.079 0.000 2.600 20 L HA 0.634 4.974 4.340 0.000 0.000 0.257 20 L C -0.709 176.101 176.870 -0.099 0.000 1.048 20 L CA -0.970 53.827 54.840 -0.072 0.000 0.869 20 L CB 1.489 43.507 42.059 -0.068 0.000 1.482 20 L HN 0.607 nan 8.230 nan 0.000 0.408 21 R N -0.464 119.999 120.500 -0.061 0.000 2.873 21 R HA 0.296 4.636 4.340 0.000 0.000 0.267 21 R C 0.263 176.491 176.300 -0.119 0.000 1.009 21 R CA 0.087 56.157 56.100 -0.050 0.000 1.152 21 R CB 0.020 30.318 30.300 -0.003 0.000 1.047 21 R HN 0.426 nan 8.270 nan 0.000 0.470 22 V N -0.674 119.189 119.914 -0.085 0.000 3.289 22 V HA 0.131 4.251 4.120 0.000 0.000 0.262 22 V C -1.006 175.091 176.094 0.004 0.000 1.707 22 V CA 0.229 62.451 62.300 -0.129 0.000 1.024 22 V CB -0.119 31.582 31.823 -0.203 0.000 0.871 22 V HN 0.900 nan 8.190 nan 0.000 0.397 23 E N 0.691 120.917 120.200 0.044 0.000 7.325 23 E HA -0.084 4.266 4.350 0.000 0.000 0.420 23 E C -0.363 176.276 176.600 0.065 0.000 0.616 23 E CA 0.010 56.478 56.400 0.114 0.000 1.670 23 E CB -0.057 29.731 29.700 0.146 0.000 0.915 23 E HN 0.300 nan 8.360 nan 0.000 0.262 24 K N 3.525 123.967 120.400 0.069 0.000 2.438 24 K HA -0.075 4.245 4.320 0.000 0.000 0.270 24 K C -0.497 176.108 176.600 0.007 0.000 1.095 24 K CA 0.793 57.096 56.287 0.027 0.000 1.174 24 K CB 0.116 32.620 32.500 0.007 0.000 0.830 24 K HN 0.314 nan 8.250 nan 0.000 0.487 25 L N 3.059 124.273 121.223 -0.015 0.000 2.334 25 L HA 0.159 4.499 4.340 0.000 0.000 0.270 25 L C 1.176 178.029 176.870 -0.027 0.000 1.018 25 L CA -0.479 54.337 54.840 -0.040 0.000 0.811 25 L CB 1.359 43.356 42.059 -0.103 0.000 1.271 25 L HN 0.653 nan 8.230 nan 0.000 0.443 26 D N 1.574 121.960 120.400 -0.024 0.000 2.332 26 D HA 0.017 4.657 4.640 0.000 0.000 0.244 26 D C 0.692 176.994 176.300 0.003 0.000 1.136 26 D CA 0.027 54.023 54.000 -0.007 0.000 0.884 26 D CB 0.532 41.328 40.800 -0.006 0.000 0.906 26 D HN 0.584 nan 8.370 nan 0.000 0.520 27 A N 1.127 123.943 122.820 -0.006 0.000 2.810 27 A HA 0.023 4.343 4.320 0.000 0.000 0.247 27 A C 1.412 179.079 177.584 0.139 0.000 1.576 27 A CA -0.152 51.912 52.037 0.045 0.000 1.294 27 A CB -0.619 18.336 19.000 -0.075 0.000 0.976 27 A HN 0.336 nan 8.150 nan 0.000 0.631 28 E N 0.332 120.576 120.200 0.074 0.000 2.598 28 E HA -0.258 4.092 4.350 0.000 0.000 0.250 28 E C -1.421 175.223 176.600 0.074 0.000 1.037 28 E CA 1.435 57.871 56.400 0.061 0.000 1.274 28 E CB -2.468 27.253 29.700 0.035 0.000 1.177 28 E HN 0.575 nan 8.360 nan 0.000 0.490 29 P HA 0.077 nan 4.420 nan 0.000 0.275 29 P C 0.722 178.005 177.300 -0.028 0.000 1.228 29 P CA 0.517 63.629 63.100 0.020 0.000 0.786 29 P CB 1.194 32.898 31.700 0.007 0.000 0.927 30 G N 1.957 110.692 108.800 -0.110 0.000 2.448 30 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 30 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 30 G C 0.735 175.399 174.900 -0.393 0.000 1.127 30 G CA 0.498 45.428 45.100 -0.283 0.000 0.766 30 G HN 0.668 nan 8.290 nan 0.000 0.552 31 A N 0.967 123.668 122.820 -0.200 0.000 3.126 31 A HA 0.622 4.942 4.320 0.000 0.000 0.268 31 A C 0.270 177.798 177.584 -0.094 0.000 1.605 31 A CA 0.080 52.030 52.037 -0.145 0.000 1.305 31 A CB -0.414 18.541 19.000 -0.074 0.000 1.160 31 A HN 0.260 nan 8.150 nan 0.000 0.609 32 T N -1.658 112.826 114.554 -0.117 0.000 2.754 32 T HA 0.633 4.983 4.350 0.000 0.000 0.296 32 T C -0.910 173.916 174.700 0.210 0.000 1.205 32 T CA -0.665 61.490 62.100 0.093 0.000 1.009 32 T CB 1.707 70.714 68.868 0.231 0.000 1.368 32 T HN 0.307 nan 8.240 nan 0.000 0.509 33 V N 0.764 120.782 119.914 0.173 0.000 2.569 33 V HA 0.574 4.694 4.120 0.000 0.000 0.301 33 V C -0.470 175.656 176.094 0.052 0.000 1.044 33 V CA -0.736 61.639 62.300 0.125 0.000 0.874 33 V CB 1.630 33.495 31.823 0.070 0.000 1.002 33 V HN 0.971 nan 8.190 nan 0.000 0.424 34 E N 3.726 123.921 120.200 -0.008 0.000 2.222 34 E HA 0.789 5.139 4.350 0.000 0.000 0.267 34 E C -1.468 175.120 176.600 -0.021 0.000 0.963 34 E CA -0.822 55.555 56.400 -0.038 0.000 0.837 34 E CB 1.761 31.402 29.700 -0.098 0.000 1.183 34 E HN 0.649 nan 8.360 nan 0.000 0.403 35 L N 3.080 124.294 121.223 -0.015 0.000 2.305 35 L HA 0.585 4.925 4.340 0.000 0.000 0.284 35 L C -2.386 174.479 176.870 -0.009 0.000 1.013 35 L CA -1.937 52.899 54.840 -0.007 0.000 0.819 35 L CB 1.263 43.323 42.059 0.001 0.000 1.227 35 L HN 0.398 nan 8.230 nan 0.000 0.417 36 P HA 0.372 nan 4.420 nan 0.000 0.285 36 P C -0.757 176.547 177.300 0.007 0.000 1.280 36 P CA -0.807 62.292 63.100 -0.002 0.000 0.862 36 P CB 1.261 32.960 31.700 -0.002 0.000 1.153 37 V N 1.105 121.025 119.914 0.010 0.000 2.625 37 V HA -0.098 4.022 4.120 0.000 0.000 0.305 37 V C 0.876 176.977 176.094 0.013 0.000 1.055 37 V CA 0.140 62.446 62.300 0.011 0.000 1.209 37 V CB -1.122 30.707 31.823 0.010 0.000 0.877 37 V HN 0.437 nan 8.190 nan 0.000 0.489 38 L N 4.571 125.802 121.223 0.012 0.000 2.439 38 L HA 0.500 4.840 4.340 0.000 0.000 0.261 38 L C 0.609 177.484 176.870 0.009 0.000 1.153 38 L CA -0.041 54.807 54.840 0.014 0.000 0.808 38 L CB 1.146 43.216 42.059 0.019 0.000 1.126 38 L HN 0.552 nan 8.230 nan 0.000 0.460 39 L N 2.914 124.141 121.223 0.005 0.000 3.122 39 L HA 0.429 4.769 4.340 0.000 0.000 0.296 39 L C -0.807 176.062 176.870 -0.000 0.000 1.040 39 L CA 0.305 55.144 54.840 -0.002 0.000 1.164 39 L CB 0.714 42.765 42.059 -0.014 0.000 1.990 39 L HN 0.648 nan 8.230 nan 0.000 0.579 40 L N -2.740 118.485 121.223 0.003 0.000 2.479 40 L HA 0.879 5.219 4.340 0.000 0.000 0.255 40 L C 0.814 177.723 176.870 0.065 0.000 1.026 40 L CA 0.034 54.890 54.840 0.026 0.000 0.842 40 L CB 0.605 42.676 42.059 0.021 0.000 1.444 40 L HN -0.019 nan 8.230 nan 0.000 0.409 41 G N 0.721 109.575 108.800 0.090 0.000 2.942 41 G HA2 0.287 4.247 3.960 0.000 0.000 0.199 41 G HA3 0.287 4.247 3.960 0.000 0.000 0.199 41 G C 0.724 175.730 174.900 0.177 0.000 1.440 41 G CA 1.729 46.892 45.100 0.107 0.000 0.815 41 G HN 1.941 nan 8.290 nan 0.000 0.675 42 G N -2.082 106.855 108.800 0.228 0.000 3.609 42 G HA2 0.074 4.034 3.960 0.000 0.000 0.219 42 G HA3 0.074 4.034 3.960 0.000 0.000 0.219 42 G C 0.491 175.336 174.900 -0.091 0.000 0.951 42 G CA 0.958 46.192 45.100 0.224 0.000 0.867 42 G HN 1.071 nan 8.290 nan 0.000 0.478 43 E N -0.428 119.749 120.200 -0.038 0.000 4.584 43 E HA -0.289 4.061 4.350 0.000 0.000 0.282 43 E C 1.036 177.574 176.600 -0.103 0.000 0.747 43 E CA 1.902 58.249 56.400 -0.087 0.000 1.563 43 E CB -1.225 28.392 29.700 -0.139 0.000 1.779 43 E HN 0.635 nan 8.360 nan 0.000 0.408 44 K N -0.437 119.887 120.400 -0.127 0.000 2.293 44 K HA 0.031 4.351 4.320 0.000 0.000 0.248 44 K C 0.829 177.399 176.600 -0.051 0.000 1.094 44 K CA 1.239 57.469 56.287 -0.094 0.000 0.824 44 K CB 0.098 32.546 32.500 -0.086 0.000 1.106 44 K HN 0.123 nan 8.250 nan 0.000 0.514 45 T N -0.060 114.471 114.554 -0.038 0.000 3.098 45 T HA -0.037 4.313 4.350 0.000 0.000 0.266 45 T C 1.378 176.069 174.700 -0.014 0.000 1.145 45 T CA 0.572 62.658 62.100 -0.023 0.000 1.092 45 T CB 0.040 68.896 68.868 -0.019 0.000 0.908 45 T HN 0.274 nan 8.240 nan 0.000 0.526 46 V N -0.378 119.529 119.914 -0.012 0.000 3.235 46 V HA 0.226 4.346 4.120 0.000 0.000 0.259 46 V C 1.203 177.299 176.094 0.003 0.000 1.133 46 V CA 0.352 62.652 62.300 -0.001 0.000 1.128 46 V CB 0.217 32.043 31.823 0.005 0.000 0.757 46 V HN 0.368 nan 8.190 nan 0.000 0.469 47 V N -1.613 118.301 119.914 -0.001 0.000 4.745 47 V HA 0.521 4.641 4.120 0.000 0.000 0.329 47 V C 0.445 176.540 176.094 0.003 0.000 1.852 47 V CA 0.539 62.843 62.300 0.006 0.000 0.897 47 V CB 0.744 32.578 31.823 0.018 0.000 1.025 47 V HN 0.533 nan 8.190 nan 0.000 0.460 48 G N 0.855 109.667 108.800 0.020 0.000 2.332 48 G HA2 0.087 4.047 3.960 0.000 0.000 0.216 48 G HA3 0.087 4.047 3.960 0.000 0.000 0.216 48 G C -0.141 174.783 174.900 0.040 0.000 1.041 48 G CA 0.299 45.414 45.100 0.026 0.000 0.836 48 G HN 1.000 nan 8.290 nan 0.000 0.530 49 T N 2.725 117.305 114.554 0.044 0.000 2.772 49 T HA 0.618 4.968 4.350 0.000 0.000 0.288 49 T C -1.299 173.424 174.700 0.039 0.000 0.994 49 T CA -0.800 61.321 62.100 0.036 0.000 0.951 49 T CB 2.881 71.764 68.868 0.026 0.000 0.933 49 T HN 0.151 nan 8.240 nan 0.000 0.447 50 P HA 0.507 nan 4.420 nan 0.000 0.258 50 P C -0.580 176.731 177.300 0.019 0.000 1.251 50 P CA 0.021 63.138 63.100 0.028 0.000 0.694 50 P CB 0.342 32.056 31.700 0.024 0.000 1.439 51 V N -3.515 116.407 119.914 0.013 0.000 3.268 51 V HA -0.158 3.962 4.120 0.000 0.000 0.471 51 V C 0.543 176.640 176.094 0.005 0.000 0.682 51 V CA -0.295 62.011 62.300 0.009 0.000 2.012 51 V CB -1.511 30.318 31.823 0.010 0.000 2.471 51 V HN 0.215 nan 8.190 nan 0.000 0.498 52 V N 1.797 121.713 119.914 0.003 0.000 2.428 52 V HA 0.242 4.362 4.120 0.000 0.000 0.297 52 V C 0.994 177.088 176.094 -0.000 0.000 1.731 52 V CA 1.915 64.215 62.300 0.001 0.000 1.687 52 V CB -1.428 30.395 31.823 0.001 0.000 1.394 52 V HN 1.480 nan 8.190 nan 0.000 0.474 53 E N 1.030 121.229 120.200 -0.001 0.000 3.855 53 E HA -0.140 4.210 4.350 0.000 0.000 0.341 53 E C 1.182 177.783 176.600 0.001 0.000 0.773 53 E CA 1.184 57.583 56.400 -0.002 0.000 1.318 53 E CB -1.667 28.032 29.700 -0.002 0.000 1.664 53 E HN 1.150 nan 8.360 nan 0.000 0.388 54 G N 0.246 109.048 108.800 0.004 0.000 2.393 54 G HA2 -0.250 3.710 3.960 0.000 0.000 0.304 54 G HA3 -0.250 3.710 3.960 0.000 0.000 0.304 54 G C 0.779 175.684 174.900 0.008 0.000 0.977 54 G CA 0.915 46.020 45.100 0.008 0.000 0.803 54 G HN 1.484 nan 8.290 nan 0.000 0.511 55 A N 0.404 123.228 122.820 0.006 0.000 3.110 55 A HA 0.482 4.802 4.320 0.000 0.000 0.265 55 A C 1.567 179.156 177.584 0.007 0.000 1.962 55 A CA 1.077 53.117 52.037 0.006 0.000 1.493 55 A CB -0.511 18.492 19.000 0.004 0.000 0.941 55 A HN 1.259 nan 8.150 nan 0.000 0.610 56 S N -0.928 114.778 115.700 0.009 0.000 2.574 56 S HA 0.340 4.810 4.470 0.000 0.000 0.242 56 S C 1.060 175.666 174.600 0.010 0.000 0.982 56 S CA 0.182 58.388 58.200 0.010 0.000 0.977 56 S CB -0.173 63.035 63.200 0.013 0.000 0.814 56 S HN 1.020 nan 8.310 nan 0.000 0.464 57 V N -0.667 119.252 119.914 0.009 0.000 0.481 57 V HA -0.331 3.789 4.120 0.000 0.000 0.092 57 V C 1.082 177.182 176.094 0.010 0.000 2.400 57 V CA 1.689 63.994 62.300 0.009 0.000 3.646 57 V CB -2.054 29.774 31.823 0.008 0.000 0.927 57 V HN 0.581 nan 8.190 nan 0.000 0.973 58 V N 1.344 121.266 119.914 0.013 0.000 2.843 58 V HA 0.401 4.521 4.120 0.000 0.000 0.305 58 V C 0.507 176.610 176.094 0.015 0.000 1.120 58 V CA 1.013 63.322 62.300 0.015 0.000 1.254 58 V CB 0.448 32.282 31.823 0.019 0.000 0.901 58 V HN 1.125 nan 8.190 nan 0.000 0.503 59 A N 4.097 126.926 122.820 0.016 0.000 2.435 59 A HA 0.826 5.146 4.320 0.000 0.000 0.296 59 A C -0.510 177.085 177.584 0.017 0.000 1.147 59 A CA -0.944 51.101 52.037 0.014 0.000 0.775 59 A CB 1.344 20.350 19.000 0.011 0.000 1.340 59 A HN 0.857 nan 8.150 nan 0.000 0.427 60 E N 0.379 120.588 120.200 0.015 0.000 2.171 60 E HA 0.517 4.867 4.350 0.000 0.000 0.271 60 E C -1.269 175.338 176.600 0.011 0.000 0.916 60 E CA -0.827 55.583 56.400 0.017 0.000 0.774 60 E CB 2.120 31.831 29.700 0.017 0.000 1.128 60 E HN 0.263 nan 8.360 nan 0.000 0.403 61 V N 4.403 124.326 119.914 0.015 0.000 2.509 61 V HA 0.395 4.515 4.120 0.000 0.000 0.284 61 V C -0.247 175.857 176.094 0.016 0.000 1.047 61 V CA -0.511 61.798 62.300 0.015 0.000 0.952 61 V CB 0.516 32.350 31.823 0.018 0.000 0.988 61 V HN 0.503 nan 8.190 nan 0.000 0.469 62 L N 4.044 125.278 121.223 0.018 0.000 2.505 62 L HA 0.790 5.130 4.340 0.000 0.000 0.266 62 L C 0.302 177.215 176.870 0.071 0.000 0.954 62 L CA -0.559 54.297 54.840 0.027 0.000 0.852 62 L CB 1.606 43.665 42.059 0.000 0.000 1.282 62 L HN 0.655 nan 8.230 nan 0.000 0.403 63 G N 0.411 109.268 108.800 0.095 0.000 2.543 63 G HA2 0.682 4.642 3.960 0.000 0.000 0.290 63 G HA3 0.682 4.642 3.960 0.000 0.000 0.290 63 G C -0.823 174.221 174.900 0.241 0.000 1.310 63 G CA -0.205 44.991 45.100 0.161 0.000 1.025 63 G HN 0.952 nan 8.290 nan 0.000 0.502 64 H N -2.049 117.014 119.070 -0.010 0.000 3.455 64 H HA 0.273 4.829 4.556 0.000 0.000 0.351 64 H C -0.293 175.029 175.328 -0.009 0.000 1.554 64 H CA -0.613 55.427 56.048 -0.013 0.000 1.639 64 H CB -0.158 29.594 29.762 -0.016 0.000 2.324 64 H HN 0.883 nan 8.280 nan 0.000 0.399 65 G N 2.902 111.623 108.800 -0.132 0.000 2.390 65 G HA2 0.550 4.510 3.960 0.000 0.000 0.270 65 G HA3 0.550 4.510 3.960 0.000 0.000 0.270 65 G C 0.012 174.889 174.900 -0.039 0.000 1.211 65 G CA -0.338 44.680 45.100 -0.137 0.000 0.842 65 G HN 0.965 nan 8.290 nan 0.000 0.519 66 R N 0.370 120.859 120.500 -0.019 0.000 2.902 66 R HA 0.817 5.157 4.340 0.000 0.000 0.264 66 R C -0.517 175.798 176.300 0.025 0.000 1.059 66 R CA -0.345 55.773 56.100 0.031 0.000 0.935 66 R CB 0.510 30.864 30.300 0.090 0.000 1.325 66 R HN 1.156 nan 8.270 nan 0.000 0.438 67 G N 0.122 108.942 108.800 0.034 0.000 2.766 67 G HA2 0.373 4.333 3.960 0.000 0.000 0.297 67 G HA3 0.373 4.333 3.960 0.000 0.000 0.297 67 G C -1.397 173.523 174.900 0.034 0.000 1.431 67 G CA -1.065 44.052 45.100 0.027 0.000 1.042 67 G HN 0.754 nan 8.290 nan 0.000 0.542 68 K N 1.921 122.338 120.400 0.029 0.000 2.024 68 K HA 0.067 4.387 4.320 0.000 0.000 0.210 68 K C 0.715 177.333 176.600 0.030 0.000 1.181 68 K CA -0.131 56.172 56.287 0.026 0.000 1.234 68 K CB 0.420 32.925 32.500 0.007 0.000 1.179 68 K HN 0.300 nan 8.250 nan 0.000 0.230 69 K N 2.729 123.156 120.400 0.044 0.000 3.040 69 K HA 0.231 4.551 4.320 0.000 0.000 0.353 69 K C 0.649 177.284 176.600 0.058 0.000 1.045 69 K CA 0.627 56.941 56.287 0.046 0.000 1.127 69 K CB 0.207 32.735 32.500 0.047 0.000 1.003 69 K HN 0.699 nan 8.250 nan 0.000 0.438 70 I N -4.608 116.003 120.570 0.070 0.000 3.037 70 I HA 0.219 4.389 4.170 0.000 0.000 0.313 70 I C -1.204 174.964 176.117 0.085 0.000 1.577 70 I CA -1.140 60.211 61.300 0.085 0.000 0.926 70 I CB 0.799 38.838 38.000 0.064 0.000 1.307 70 I HN 0.458 nan 8.210 nan 0.000 0.568 71 L N -0.194 121.086 121.223 0.095 0.000 3.252 71 L HA 0.547 4.887 4.340 0.000 0.000 0.223 71 L C -0.201 176.715 176.870 0.077 0.000 1.687 71 L CA 0.246 55.131 54.840 0.075 0.000 2.100 71 L CB 1.093 43.194 42.059 0.069 0.000 2.021 71 L HN 0.683 nan 8.230 nan 0.000 0.631 72 V N -1.253 118.710 119.914 0.081 0.000 6.054 72 V HA 0.392 4.512 4.120 0.000 0.000 0.082 72 V C 0.912 177.049 176.094 0.072 0.000 0.991 72 V CA 1.056 63.394 62.300 0.062 0.000 1.253 72 V CB 0.745 32.582 31.823 0.022 0.000 2.395 72 V HN 0.957 nan 8.190 nan 0.000 0.360 73 S N 0.202 115.887 115.700 -0.025 0.000 3.844 73 S HA -0.253 4.217 4.470 0.000 0.000 0.253 73 S C 0.023 174.424 174.600 -0.332 0.000 1.730 73 S CA 1.125 59.204 58.200 -0.201 0.000 3.916 73 S CB -1.329 61.801 63.200 -0.116 0.000 0.394 73 S HN 1.476 nan 8.310 nan 0.000 0.460 74 K N 0.789 121.065 120.400 -0.207 0.000 7.076 74 K HA -0.016 4.304 4.320 0.000 0.000 0.747 74 K C -1.207 175.110 176.600 -0.472 0.000 2.505 74 K CA 1.285 57.489 56.287 -0.138 0.000 1.814 74 K CB -1.394 31.047 32.500 -0.098 0.000 2.142 74 K HN 0.589 nan 8.250 nan 0.000 0.274 75 F N 3.165 123.152 119.950 0.062 0.000 2.359 75 F HA 0.313 4.840 4.527 0.000 0.000 0.369 75 F C 0.667 176.496 175.800 0.048 0.000 1.084 75 F CA -0.607 57.418 58.000 0.042 0.000 1.096 75 F CB 1.224 40.236 39.000 0.021 0.000 1.335 75 F HN 0.086 nan 8.300 nan 0.000 0.457 76 K N 2.249 122.696 120.400 0.078 0.000 2.172 76 K HA 0.825 5.145 4.320 0.000 0.000 0.276 76 K C -0.402 176.232 176.600 0.057 0.000 1.013 76 K CA -0.598 55.725 56.287 0.061 0.000 0.913 76 K CB 1.819 34.324 32.500 0.009 0.000 1.055 76 K HN 0.602 nan 8.250 nan 0.000 0.461 77 A N 3.052 125.904 122.820 0.053 0.000 2.386 77 A HA 0.604 4.924 4.320 0.000 0.000 0.311 77 A C -1.056 176.532 177.584 0.008 0.000 1.068 77 A CA -0.650 51.407 52.037 0.033 0.000 0.743 77 A CB 1.474 20.498 19.000 0.040 0.000 1.258 77 A HN 0.585 nan 8.150 nan 0.000 0.429 78 K N 2.116 122.513 120.400 -0.005 0.000 2.557 78 K HA 0.614 4.934 4.320 0.000 0.000 0.261 78 K C -1.374 175.214 176.600 -0.020 0.000 0.932 78 K CA -0.333 55.939 56.287 -0.025 0.000 0.829 78 K CB 1.949 34.430 32.500 -0.032 0.000 1.358 78 K HN 0.583 nan 8.250 nan 0.000 0.430 79 V N 1.122 121.019 119.914 -0.028 0.000 4.732 79 V HA 0.203 4.323 4.120 0.000 0.000 0.145 79 V C -1.402 174.690 176.094 -0.004 0.000 1.249 79 V CA 0.492 62.785 62.300 -0.010 0.000 1.164 79 V CB 0.163 31.987 31.823 0.001 0.000 1.415 79 V HN 0.892 nan 8.190 nan 0.000 0.617 80 Q N -0.548 119.252 119.800 0.000 0.000 3.603 80 Q HA 0.037 4.377 4.340 0.000 0.000 0.124 80 Q C -1.407 174.664 176.000 0.118 0.000 0.957 80 Q CA -0.155 55.677 55.803 0.049 0.000 1.302 80 Q CB -1.627 27.155 28.738 0.073 0.000 1.323 80 Q HN 0.513 nan 8.270 nan 0.000 0.602 81 Y N 3.421 123.727 120.300 0.009 0.000 2.826 81 Y HA 0.452 5.002 4.550 0.000 0.000 0.371 81 Y C -0.628 175.279 175.900 0.012 0.000 1.252 81 Y CA -0.416 57.689 58.100 0.010 0.000 1.813 81 Y CB 0.444 38.909 38.460 0.008 0.000 1.913 81 Y HN 0.597 nan 8.280 nan 0.000 0.447 82 R N 3.849 124.270 120.500 -0.130 0.000 2.451 82 R HA 0.511 4.851 4.340 0.000 0.000 0.307 82 R C -1.500 174.730 176.300 -0.116 0.000 0.965 82 R CA -0.573 55.473 56.100 -0.090 0.000 0.865 82 R CB 0.828 31.120 30.300 -0.013 0.000 1.174 82 R HN 0.592 nan 8.270 nan 0.000 0.455 83 R N 2.684 123.112 120.500 -0.121 0.000 2.744 83 R HA 0.541 4.881 4.340 0.000 0.000 0.279 83 R C -1.232 175.049 176.300 -0.031 0.000 0.977 83 R CA -1.049 54.999 56.100 -0.086 0.000 0.906 83 R CB 2.207 32.429 30.300 -0.130 0.000 1.197 83 R HN 0.331 nan 8.270 nan 0.000 0.463 84 K N 0.531 120.934 120.400 0.004 0.000 2.550 84 K HA 0.267 4.587 4.320 0.000 0.000 0.252 84 K C -0.541 176.104 176.600 0.073 0.000 0.943 84 K CA -0.582 55.732 56.287 0.044 0.000 0.806 84 K CB 1.964 34.509 32.500 0.075 0.000 1.289 84 K HN 0.479 nan 8.250 nan 0.000 0.435 85 K N 1.290 121.733 120.400 0.073 0.000 2.424 85 K HA 0.118 4.438 4.320 0.000 0.000 0.200 85 K C 0.931 177.600 176.600 0.115 0.000 1.279 85 K CA 0.569 56.910 56.287 0.090 0.000 0.918 85 K CB 0.352 32.878 32.500 0.044 0.000 1.287 85 K HN 0.741 nan 8.250 nan 0.000 0.502 86 G N 3.242 112.063 108.800 0.035 0.000 2.684 86 G HA2 -0.215 3.745 3.960 0.000 0.000 0.234 86 G HA3 -0.215 3.745 3.960 0.000 0.000 0.234 86 G C -0.439 174.283 174.900 -0.296 0.000 0.749 86 G CA 1.039 46.087 45.100 -0.086 0.000 0.969 86 G HN 0.462 nan 8.290 nan 0.000 0.568 87 H N -1.076 118.044 119.070 0.084 0.000 3.287 87 H HA 0.198 4.754 4.556 0.000 0.000 0.329 87 H C -0.182 175.269 175.328 0.206 0.000 1.130 87 H CA -0.740 55.380 56.048 0.119 0.000 1.593 87 H CB 1.016 30.851 29.762 0.121 0.000 1.916 87 H HN 0.529 nan 8.280 nan 0.000 0.503 88 R N 2.363 122.996 120.500 0.222 0.000 2.338 88 R HA 0.429 4.769 4.340 0.000 0.000 0.317 88 R C -0.778 175.675 176.300 0.255 0.000 0.968 88 R CA -0.695 55.547 56.100 0.238 0.000 0.849 88 R CB 1.595 31.967 30.300 0.120 0.000 1.128 88 R HN 0.366 nan 8.270 nan 0.000 0.448 89 Q N 5.296 125.328 119.800 0.387 0.000 2.309 89 Q HA 0.492 4.832 4.340 0.000 0.000 0.264 89 Q C -2.399 173.755 176.000 0.257 0.000 1.008 89 Q CA -1.850 54.117 55.803 0.272 0.000 0.853 89 Q CB 2.351 31.196 28.738 0.177 0.000 1.314 89 Q HN 0.494 nan 8.270 nan 0.000 0.448 90 P HA 0.184 nan 4.420 nan 0.000 0.204 90 P C -1.234 176.217 177.300 0.252 0.000 1.007 90 P CA 0.085 63.290 63.100 0.175 0.000 1.065 90 P CB 1.168 32.931 31.700 0.104 0.000 0.823 91 Y N -0.241 120.085 120.300 0.043 0.000 2.807 91 Y HA -0.123 4.427 4.550 0.000 0.000 0.023 91 Y C -0.076 175.838 175.900 0.024 0.000 2.159 91 Y CA 0.034 58.151 58.100 0.028 0.000 1.222 91 Y CB -1.863 36.617 38.460 0.033 0.000 1.912 91 Y HN 0.104 nan 8.280 nan 0.000 0.278 92 T N 5.225 119.696 114.554 -0.138 0.000 2.822 92 T HA 0.171 4.521 4.350 0.000 0.000 0.288 92 T C 0.108 174.906 174.700 0.165 0.000 0.991 92 T CA 0.742 62.833 62.100 -0.014 0.000 1.176 92 T CB 0.216 69.015 68.868 -0.114 0.000 0.951 92 T HN 0.634 nan 8.240 nan 0.000 0.526 93 E N 4.456 124.741 120.200 0.141 0.000 2.259 93 E HA 0.556 4.906 4.350 0.000 0.000 0.257 93 E C -1.319 175.326 176.600 0.075 0.000 0.998 93 E CA -1.147 55.331 56.400 0.130 0.000 0.866 93 E CB 1.516 31.274 29.700 0.097 0.000 1.220 93 E HN 0.621 nan 8.360 nan 0.000 0.415 94 L N 2.446 123.699 121.223 0.051 0.000 2.441 94 L HA 0.348 4.688 4.340 0.000 0.000 0.270 94 L C -1.518 175.364 176.870 0.021 0.000 0.973 94 L CA -0.934 53.928 54.840 0.037 0.000 0.842 94 L CB 1.649 43.718 42.059 0.017 0.000 1.239 94 L HN 0.594 nan 8.230 nan 0.000 0.406 95 L N 5.640 126.890 121.223 0.045 0.000 2.292 95 L HA 0.587 4.927 4.340 0.000 0.000 0.284 95 L C -0.680 176.225 176.870 0.059 0.000 1.065 95 L CA 0.397 55.254 54.840 0.030 0.000 0.806 95 L CB 1.109 43.184 42.059 0.028 0.000 1.175 95 L HN 0.533 nan 8.230 nan 0.000 0.431 96 I N 3.320 123.904 120.570 0.024 0.000 3.145 96 I HA 0.478 4.648 4.170 0.000 0.000 0.313 96 I C -1.024 175.109 176.117 0.026 0.000 1.122 96 I CA -1.107 60.224 61.300 0.050 0.000 0.987 96 I CB 2.311 40.301 38.000 -0.017 0.000 1.236 96 I HN 0.477 nan 8.210 nan 0.000 0.453 97 K N 3.542 123.965 120.400 0.039 0.000 2.705 97 K HA 0.181 4.501 4.320 0.000 0.000 0.238 97 K C -0.703 175.909 176.600 0.021 0.000 0.996 97 K CA -0.500 55.800 56.287 0.022 0.000 1.007 97 K CB 0.709 33.223 32.500 0.023 0.000 1.206 97 K HN 0.411 nan 8.250 nan 0.000 0.488 98 E N 6.112 126.316 120.200 0.007 0.000 2.384 98 E HA -0.006 4.344 4.350 0.000 0.000 0.266 98 E C -0.083 176.527 176.600 0.017 0.000 1.012 98 E CA 0.010 56.415 56.400 0.009 0.000 0.901 98 E CB 0.520 30.220 29.700 -0.001 0.000 0.967 98 E HN 0.600 nan 8.360 nan 0.000 0.435 99 I N 3.356 123.938 120.570 0.020 0.000 2.681 99 I HA 0.006 4.176 4.170 0.000 0.000 0.247 99 I C 0.909 177.038 176.117 0.021 0.000 1.091 99 I CA 0.873 62.185 61.300 0.021 0.000 1.442 99 I CB -0.423 37.591 38.000 0.022 0.000 1.219 99 I HN 0.590 nan 8.210 nan 0.000 0.451 100 R N -0.324 120.190 120.500 0.022 0.000 2.643 100 R HA 0.630 4.970 4.340 0.000 0.000 0.269 100 R C -0.247 176.070 176.300 0.027 0.000 1.037 100 R CA -0.683 55.431 56.100 0.024 0.000 0.894 100 R CB 0.737 31.050 30.300 0.020 0.000 1.238 100 R HN -0.007 nan 8.270 nan 0.000 0.459 101 G N 0.000 108.820 108.800 0.034 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.124 45.100 0.039 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925