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 1v9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHGGET XXXXXXXXXX DATA SEQUENCE XXXELHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEEDEA 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 K N 0.855 121.270 120.400 0.024 0.000 2.512 2 K HA 0.849 5.166 4.320 -0.005 0.000 0.263 2 K C -1.831 174.789 176.600 0.034 0.000 0.966 2 K CA -0.535 55.772 56.287 0.033 0.000 0.851 2 K CB 2.397 34.923 32.500 0.042 0.000 1.395 2 K HN 0.613 nan 8.250 nan 0.000 0.440 3 L N 3.302 124.549 121.223 0.040 0.000 2.316 3 L HA 0.582 4.919 4.340 -0.005 0.000 0.280 3 L C -1.341 175.564 176.870 0.058 0.000 1.006 3 L CA -0.244 54.621 54.840 0.042 0.000 0.836 3 L CB 0.726 42.806 42.059 0.035 0.000 1.221 3 L HN 0.591 nan 8.230 nan 0.000 0.418 4 I N 5.786 126.390 120.570 0.058 0.000 2.315 4 I HA 0.350 4.517 4.170 -0.005 0.000 0.291 4 I C -0.596 175.570 176.117 0.082 0.000 1.006 4 I CA -0.691 60.652 61.300 0.071 0.000 1.265 4 I CB 1.444 39.476 38.000 0.054 0.000 1.387 4 I HN 0.243 nan 8.210 nan 0.000 0.475 5 V N 6.236 126.229 119.914 0.132 0.000 2.357 5 V HA 0.658 4.775 4.120 -0.005 0.000 0.284 5 V C 0.188 176.394 176.094 0.187 0.000 1.018 5 V CA -0.493 61.900 62.300 0.154 0.000 0.841 5 V CB 1.276 33.203 31.823 0.174 0.000 0.991 5 V HN 0.821 nan 8.190 nan 0.000 0.437 6 A N 6.515 129.401 122.820 0.110 0.000 2.343 6 A HA 0.879 5.196 4.320 -0.005 0.000 0.316 6 A C -0.826 176.801 177.584 0.071 0.000 1.104 6 A CA -0.536 51.542 52.037 0.070 0.000 0.768 6 A CB 0.994 20.006 19.000 0.020 0.000 1.213 6 A HN 0.605 nan 8.150 nan 0.000 0.456 7 I N 4.027 124.639 120.570 0.070 0.000 2.330 7 I HA 0.459 4.626 4.170 -0.005 0.000 0.289 7 I C 0.129 176.262 176.117 0.027 0.000 1.001 7 I CA -0.351 60.988 61.300 0.065 0.000 1.193 7 I CB 0.687 38.747 38.000 0.100 0.000 1.345 7 I HN 0.540 nan 8.210 nan 0.000 0.461 8 V N 4.490 124.416 119.914 0.021 0.000 3.141 8 V HA 0.650 4.767 4.120 -0.005 0.000 0.312 8 V C 0.035 176.135 176.094 0.010 0.000 1.157 8 V CA -1.328 60.975 62.300 0.005 0.000 1.041 8 V CB 2.042 33.861 31.823 -0.007 0.000 1.071 8 V HN 0.653 nan 8.190 nan 0.000 0.441 9 R N 1.921 122.422 120.500 0.001 0.000 2.491 9 R HA 0.294 4.631 4.340 -0.005 0.000 0.283 9 R C -1.856 174.447 176.300 0.005 0.000 1.072 9 R CA -1.022 55.079 56.100 0.003 0.000 1.048 9 R CB 0.602 30.896 30.300 -0.010 0.000 0.983 9 R HN 0.571 nan 8.270 nan 0.000 0.450 10 P HA -0.247 nan 4.420 nan 0.000 0.216 10 P C 0.534 177.838 177.300 0.007 0.000 1.150 10 P CA 1.366 64.474 63.100 0.013 0.000 0.837 10 P CB 0.128 31.840 31.700 0.020 0.000 0.786 11 E N -0.339 119.863 120.200 0.003 0.000 2.265 11 E HA -0.159 4.188 4.350 -0.005 0.000 0.196 11 E C 1.398 177.996 176.600 -0.003 0.000 0.996 11 E CA 0.869 57.269 56.400 0.000 0.000 0.832 11 E CB -0.575 29.123 29.700 -0.004 0.000 0.756 11 E HN 0.141 nan 8.360 nan 0.000 0.491 12 K N 0.348 120.744 120.400 -0.007 0.000 2.367 12 K HA 0.091 4.408 4.320 -0.005 0.000 0.194 12 K C 1.766 178.356 176.600 -0.016 0.000 1.027 12 K CA -0.074 56.205 56.287 -0.013 0.000 1.075 12 K CB 0.119 32.609 32.500 -0.017 0.000 0.845 12 K HN 0.149 nan 8.250 nan 0.000 0.529 13 L N 2.336 123.553 121.223 -0.011 0.000 1.971 13 L HA -0.234 4.103 4.340 -0.005 0.000 0.215 13 L C 1.541 178.398 176.870 -0.022 0.000 1.072 13 L CA 1.919 56.749 54.840 -0.015 0.000 0.758 13 L CB -0.743 41.315 42.059 -0.001 0.000 0.889 13 L HN 0.158 nan 8.230 nan 0.000 0.433 14 N N -0.059 118.639 118.700 -0.004 0.000 2.104 14 N HA -0.217 4.519 4.740 -0.005 0.000 0.190 14 N C 1.714 177.219 175.510 -0.009 0.000 1.024 14 N CA 1.849 54.903 53.050 0.006 0.000 0.853 14 N CB -0.254 38.246 38.487 0.022 0.000 1.008 14 N HN 0.591 nan 8.380 nan 0.000 0.424 15 E N 0.325 120.516 120.200 -0.015 0.000 2.110 15 E HA -0.081 4.266 4.350 -0.005 0.000 0.193 15 E C 2.051 178.622 176.600 -0.049 0.000 0.988 15 E CA 0.697 57.084 56.400 -0.021 0.000 0.804 15 E CB 0.051 29.741 29.700 -0.017 0.000 0.745 15 E HN 0.082 nan 8.360 nan 0.000 0.458 16 V N 1.495 121.371 119.914 -0.065 0.000 2.307 16 V HA -0.241 3.876 4.120 -0.005 0.000 0.245 16 V C 2.299 178.282 176.094 -0.185 0.000 1.045 16 V CA 1.431 63.672 62.300 -0.097 0.000 1.024 16 V CB -0.418 31.357 31.823 -0.080 0.000 0.651 16 V HN 0.269 nan 8.190 nan 0.000 0.449 17 L N -0.473 120.615 121.223 -0.224 0.000 2.079 17 L HA -0.227 4.109 4.340 -0.005 0.000 0.210 17 L C 2.578 179.098 176.870 -0.583 0.000 1.081 17 L CA 1.713 56.254 54.840 -0.498 0.000 0.752 17 L CB -0.626 41.259 42.059 -0.289 0.000 0.896 17 L HN 0.333 nan 8.230 nan 0.000 0.433 18 K N 0.165 120.463 120.400 -0.170 0.000 2.002 18 K HA -0.151 4.166 4.320 -0.005 0.000 0.209 18 K C 2.266 178.848 176.600 -0.029 0.000 1.048 18 K CA 1.497 57.785 56.287 0.002 0.000 0.930 18 K CB -0.373 32.147 32.500 0.034 0.000 0.714 18 K HN 0.263 nan 8.250 nan 0.000 0.438 19 A N 1.372 124.149 122.820 -0.071 0.000 1.933 19 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 19 A C 2.157 179.704 177.584 -0.061 0.000 1.175 19 A CA 1.291 53.299 52.037 -0.048 0.000 0.628 19 A CB -0.657 18.313 19.000 -0.050 0.000 0.814 19 A HN 0.162 nan 8.150 nan 0.000 0.444 20 L N -1.829 119.293 121.223 -0.168 0.000 2.027 20 L HA -0.151 4.185 4.340 -0.005 0.000 0.206 20 L C 2.450 179.300 176.870 -0.034 0.000 1.074 20 L CA 1.204 55.949 54.840 -0.159 0.000 0.745 20 L CB -0.591 41.283 42.059 -0.308 0.000 0.898 20 L HN 0.363 nan 8.230 nan 0.000 0.433 21 F N 0.155 120.128 119.950 0.039 0.000 2.171 21 F HA -0.242 4.283 4.527 -0.003 0.000 0.300 21 F C 2.728 178.554 175.800 0.043 0.000 1.090 21 F CA 1.263 59.287 58.000 0.040 0.000 1.293 21 F CB -0.965 38.051 39.000 0.028 0.000 1.013 21 F HN 0.120 nan 8.300 nan 0.000 0.486 22 Q N 0.767 120.684 119.800 0.196 0.000 2.124 22 Q HA -0.045 4.292 4.340 -0.005 0.000 0.202 22 Q C 1.857 177.914 176.000 0.095 0.000 0.977 22 Q CA 1.620 57.494 55.803 0.119 0.000 0.850 22 Q CB -0.428 28.352 28.738 0.071 0.000 0.901 22 Q HN 0.274 nan 8.270 nan 0.000 0.429 23 A N -0.171 122.702 122.820 0.089 0.000 2.276 23 A HA 0.063 4.380 4.320 -0.005 0.000 0.212 23 A C -0.036 177.644 177.584 0.160 0.000 1.230 23 A CA 0.677 52.758 52.037 0.072 0.000 0.844 23 A CB -0.431 18.595 19.000 0.043 0.000 0.860 23 A HN 0.555 nan 8.150 nan 0.000 0.486 24 E N -2.093 118.229 120.200 0.204 0.000 3.413 24 E HA -0.141 4.206 4.350 -0.005 0.000 0.300 24 E C -0.496 176.295 176.600 0.318 0.000 0.891 24 E CA 0.567 57.132 56.400 0.275 0.000 1.050 24 E CB -1.960 27.949 29.700 0.347 0.000 1.534 24 E HN 0.372 nan 8.360 nan 0.000 0.436 25 V N 0.205 120.288 119.914 0.281 0.000 2.567 25 V HA 0.313 4.430 4.120 -0.005 0.000 0.289 25 V C 1.188 177.451 176.094 0.282 0.000 1.049 25 V CA 0.211 62.641 62.300 0.217 0.000 0.969 25 V CB 1.634 33.552 31.823 0.157 0.000 0.995 25 V HN 0.214 nan 8.190 nan 0.000 0.471 26 R N 2.289 122.912 120.500 0.206 0.000 3.062 26 R HA 0.234 4.571 4.340 -0.005 0.000 0.161 26 R C 1.014 177.435 176.300 0.203 0.000 0.778 26 R CA 0.282 56.546 56.100 0.272 0.000 1.168 26 R CB 0.328 30.696 30.300 0.113 0.000 1.618 26 R HN 0.743 nan 8.270 nan 0.000 0.566 27 G N 3.034 111.889 108.800 0.091 0.000 2.364 27 G HA2 0.490 4.447 3.960 -0.005 0.000 0.267 27 G HA3 0.490 4.447 3.960 -0.005 0.000 0.267 27 G C -0.417 174.522 174.900 0.065 0.000 1.233 27 G CA 0.015 45.153 45.100 0.063 0.000 0.885 27 G HN 0.142 nan 8.290 nan 0.000 0.490 28 L N -0.467 120.799 121.223 0.071 0.000 2.869 28 L HA 0.827 5.164 4.340 -0.005 0.000 0.265 28 L C -0.551 176.349 176.870 0.050 0.000 1.011 28 L CA -0.911 53.961 54.840 0.053 0.000 0.913 28 L CB 1.364 43.452 42.059 0.048 0.000 1.490 28 L HN 0.330 nan 8.230 nan 0.000 0.410 29 T N 2.143 116.720 114.554 0.037 0.000 2.876 29 T HA 0.895 5.242 4.350 -0.005 0.000 0.289 29 T C -1.045 173.673 174.700 0.030 0.000 1.014 29 T CA -0.391 61.729 62.100 0.034 0.000 0.986 29 T CB 1.633 70.518 68.868 0.028 0.000 1.021 29 T HN 1.027 nan 8.240 nan 0.000 0.458 30 L N 0.082 121.323 121.223 0.030 0.000 2.415 30 L HA 1.025 5.362 4.340 -0.005 0.000 0.256 30 L C -0.565 176.320 176.870 0.025 0.000 1.010 30 L CA -0.790 54.066 54.840 0.026 0.000 0.826 30 L CB 2.072 44.146 42.059 0.025 0.000 1.405 30 L HN 0.717 nan 8.230 nan 0.000 0.410 31 S N -0.216 115.499 115.700 0.024 0.000 2.588 31 S HA 0.750 5.217 4.470 -0.005 0.000 0.269 31 S C -1.207 173.408 174.600 0.024 0.000 1.157 31 S CA -1.180 57.033 58.200 0.023 0.000 0.824 31 S CB 1.792 65.004 63.200 0.020 0.000 1.126 31 S HN 0.762 nan 8.310 nan 0.000 0.464 32 R N 1.054 121.568 120.500 0.023 0.000 2.308 32 R HA 0.714 5.051 4.340 -0.005 0.000 0.305 32 R C 0.080 176.395 176.300 0.026 0.000 1.053 32 R CA -0.466 55.650 56.100 0.025 0.000 0.957 32 R CB 0.899 31.213 30.300 0.024 0.000 1.022 32 R HN 0.886 nan 8.270 nan 0.000 0.461 33 V N -0.684 119.248 119.914 0.031 0.000 3.167 33 V HA 0.536 4.653 4.120 -0.005 0.000 0.310 33 V C -0.822 175.295 176.094 0.038 0.000 1.207 33 V CA -1.190 61.129 62.300 0.031 0.000 1.059 33 V CB 2.641 34.484 31.823 0.033 0.000 1.079 33 V HN 0.421 nan 8.190 nan 0.000 0.446 34 Q N 0.652 120.473 119.800 0.034 0.000 2.316 34 Q HA 0.825 5.162 4.340 -0.005 0.000 0.264 34 Q C -0.054 175.978 176.000 0.052 0.000 0.987 34 Q CA 0.164 55.989 55.803 0.037 0.000 0.852 34 Q CB 1.845 30.590 28.738 0.012 0.000 1.287 34 Q HN 1.315 nan 8.270 nan 0.000 0.448 35 G N 0.473 109.322 108.800 0.082 0.000 2.727 35 G HA2 0.560 4.517 3.960 -0.005 0.000 0.289 35 G HA3 0.560 4.517 3.960 -0.005 0.000 0.289 35 G C -1.870 173.145 174.900 0.192 0.000 1.418 35 G CA -0.352 44.816 45.100 0.113 0.000 0.818 35 G HN 0.553 nan 8.290 nan 0.000 0.486 36 H N -1.893 117.216 119.070 0.066 0.000 3.038 36 H HA 0.623 5.177 4.556 -0.004 0.000 0.362 36 H C 0.388 175.760 175.328 0.074 0.000 1.167 36 H CA 0.343 56.440 56.048 0.082 0.000 1.197 36 H CB 1.537 31.324 29.762 0.042 0.000 1.840 36 H HN 0.884 nan 8.280 nan 0.000 0.540 37 G N 0.669 109.208 108.800 -0.434 0.000 2.494 37 G HA2 0.345 4.302 3.960 -0.005 0.000 0.270 37 G HA3 0.345 4.302 3.960 -0.005 0.000 0.270 37 G C 0.872 175.562 174.900 -0.349 0.000 1.423 37 G CA -0.357 44.566 45.100 -0.296 0.000 1.055 37 G HN 0.785 nan 8.290 nan 0.000 0.536 38 G N -1.349 107.346 108.800 -0.176 0.000 3.026 38 G HA2 0.258 4.215 3.960 -0.005 0.000 0.208 38 G HA3 0.258 4.215 3.960 -0.005 0.000 0.208 38 G C 0.538 175.387 174.900 -0.085 0.000 1.169 38 G CA 0.141 45.181 45.100 -0.100 0.000 0.788 38 G HN 0.467 nan 8.290 nan 0.000 0.533 39 E N -0.554 119.561 120.200 -0.142 0.000 2.281 39 E HA 0.622 4.969 4.350 -0.005 0.000 0.257 39 E C -0.202 176.435 176.600 0.061 0.000 0.971 39 E CA -0.481 55.895 56.400 -0.040 0.000 0.839 39 E CB 1.846 31.527 29.700 -0.031 0.000 1.238 39 E HN 0.226 nan 8.360 nan 0.000 0.412 55 L N 2.470 123.443 121.223 -0.417 0.000 2.344 55 L HA 0.512 4.849 4.340 -0.005 0.000 0.272 55 L C -0.215 176.345 176.870 -0.516 0.000 1.035 55 L CA -0.472 54.172 54.840 -0.326 0.000 0.807 55 L CB 0.995 42.971 42.059 -0.139 0.000 1.237 55 L HN 0.152 nan 8.230 nan 0.000 0.442 56 H N 0.360 119.466 119.070 0.060 0.000 2.821 56 H HA 0.294 4.848 4.556 -0.003 0.000 0.373 56 H C -0.910 174.442 175.328 0.040 0.000 1.165 56 H CA -0.747 55.329 56.048 0.047 0.000 1.154 56 H CB 2.043 31.839 29.762 0.057 0.000 1.765 56 H HN 0.549 nan 8.280 nan 0.000 0.549 57 E N 1.983 122.275 120.200 0.152 0.000 2.373 57 E HA 0.118 4.465 4.350 -0.005 0.000 0.267 57 E C -0.666 175.987 176.600 0.087 0.000 1.032 57 E CA -0.289 56.166 56.400 0.091 0.000 0.889 57 E CB 0.434 30.174 29.700 0.065 0.000 0.984 57 E HN 0.314 nan 8.360 nan 0.000 0.425 58 K N 2.047 122.487 120.400 0.067 0.000 2.509 58 K HA 0.437 4.754 4.320 -0.005 0.000 0.266 58 K C -1.304 175.322 176.600 0.043 0.000 0.987 58 K CA -0.913 55.407 56.287 0.056 0.000 0.868 58 K CB 2.034 34.572 32.500 0.064 0.000 1.421 58 K HN 0.309 nan 8.250 nan 0.000 0.444 59 V N 1.460 121.395 119.914 0.035 0.000 2.417 59 V HA 0.441 4.558 4.120 -0.005 0.000 0.291 59 V C 0.013 176.126 176.094 0.033 0.000 1.024 59 V CA -0.864 61.454 62.300 0.029 0.000 0.861 59 V CB 1.597 33.432 31.823 0.020 0.000 0.985 59 V HN 0.569 nan 8.190 nan 0.000 0.436 60 R N 5.082 125.603 120.500 0.035 0.000 2.265 60 R HA 0.638 4.975 4.340 -0.005 0.000 0.328 60 R C -1.303 175.017 176.300 0.034 0.000 0.969 60 R CA -0.522 55.603 56.100 0.042 0.000 0.832 60 R CB 0.739 31.064 30.300 0.042 0.000 1.139 60 R HN 0.700 nan 8.270 nan 0.000 0.457 61 L N 3.254 124.498 121.223 0.034 0.000 2.322 61 L HA 0.468 4.805 4.340 -0.005 0.000 0.279 61 L C -0.160 176.732 176.870 0.036 0.000 1.036 61 L CA -0.544 54.311 54.840 0.025 0.000 0.807 61 L CB 1.745 43.809 42.059 0.009 0.000 1.226 61 L HN 0.652 nan 8.230 nan 0.000 0.433 62 E N 3.624 123.843 120.200 0.031 0.000 2.279 62 E HA 0.510 4.857 4.350 -0.005 0.000 0.252 62 E C -1.437 175.181 176.600 0.031 0.000 0.894 62 E CA -0.378 56.043 56.400 0.035 0.000 0.785 62 E CB 1.306 31.024 29.700 0.030 0.000 1.237 62 E HN 0.468 nan 8.360 nan 0.000 0.418 63 I N 3.515 124.105 120.570 0.033 0.000 2.411 63 I HA 0.398 4.565 4.170 -0.005 0.000 0.284 63 I C 0.460 176.594 176.117 0.029 0.000 1.012 63 I CA -0.939 60.378 61.300 0.029 0.000 1.119 63 I CB 2.002 40.019 38.000 0.028 0.000 1.261 63 I HN 0.530 nan 8.210 nan 0.000 0.448 64 G N 6.061 114.873 108.800 0.019 0.000 2.355 64 G HA2 0.560 4.517 3.960 -0.005 0.000 0.276 64 G HA3 0.560 4.517 3.960 -0.005 0.000 0.276 64 G C -0.323 174.575 174.900 -0.004 0.000 1.198 64 G CA -0.261 44.846 45.100 0.011 0.000 0.876 64 G HN 0.530 nan 8.290 nan 0.000 0.478 65 V N 0.020 119.938 119.914 0.006 0.000 3.078 65 V HA 0.874 4.991 4.120 -0.005 0.000 0.311 65 V C 0.169 176.271 176.094 0.013 0.000 1.138 65 V CA -0.728 61.571 62.300 -0.001 0.000 1.007 65 V CB 1.433 33.303 31.823 0.078 0.000 1.045 65 V HN 1.005 nan 8.190 nan 0.000 0.432 66 S N 0.687 116.389 115.700 0.003 0.000 2.632 66 S HA 0.380 4.847 4.470 -0.005 0.000 0.267 66 S C 0.792 175.462 174.600 0.117 0.000 1.276 66 S CA -0.205 58.019 58.200 0.041 0.000 0.998 66 S CB 1.140 64.354 63.200 0.022 0.000 0.953 66 S HN 0.832 nan 8.310 nan 0.000 0.547 67 E N 1.219 121.471 120.200 0.086 0.000 2.086 67 E HA -0.134 4.213 4.350 -0.005 0.000 0.200 67 E C -0.637 176.026 176.600 0.106 0.000 1.012 67 E CA 1.690 58.138 56.400 0.081 0.000 0.812 67 E CB -2.231 27.500 29.700 0.051 0.000 0.743 67 E HN 0.609 nan 8.360 nan 0.000 0.453 68 P HA -0.085 nan 4.420 nan 0.000 0.222 68 P C 0.828 178.167 177.300 0.064 0.000 1.147 68 P CA 0.879 64.044 63.100 0.109 0.000 0.790 68 P CB -0.104 31.687 31.700 0.151 0.000 0.780 69 F N -2.186 117.766 119.950 0.004 0.000 2.727 69 F HA 0.043 4.566 4.527 -0.006 0.000 0.302 69 F C 1.978 177.780 175.800 0.003 0.000 1.097 69 F CA 0.137 58.140 58.000 0.005 0.000 1.330 69 F CB -0.717 38.288 39.000 0.009 0.000 1.084 69 F HN -0.291 nan 8.300 nan 0.000 0.578 70 V N 0.325 120.321 119.914 0.136 0.000 2.237 70 V HA -0.308 3.809 4.120 -0.005 0.000 0.245 70 V C 2.313 178.428 176.094 0.035 0.000 1.046 70 V CA 1.913 64.260 62.300 0.079 0.000 1.007 70 V CB -0.484 31.372 31.823 0.056 0.000 0.638 70 V HN 0.217 nan 8.190 nan 0.000 0.445 71 K N -0.078 120.325 120.400 0.005 0.000 2.032 71 K HA -0.165 4.152 4.320 -0.005 0.000 0.209 71 K C 0.024 176.605 176.600 -0.032 0.000 1.048 71 K CA 1.990 58.266 56.287 -0.018 0.000 0.927 71 K CB -1.384 31.097 32.500 -0.031 0.000 0.712 71 K HN 0.441 nan 8.250 nan 0.000 0.441 72 P HA -0.097 nan 4.420 nan 0.000 0.217 72 P C 1.070 178.359 177.300 -0.020 0.000 1.150 72 P CA 1.309 64.366 63.100 -0.072 0.000 0.832 72 P CB 0.064 31.658 31.700 -0.176 0.000 0.787 73 T N -0.904 113.665 114.554 0.024 0.000 2.737 73 T HA -0.080 4.267 4.350 -0.005 0.000 0.265 73 T C 1.842 176.547 174.700 0.008 0.000 1.038 73 T CA 1.112 63.237 62.100 0.041 0.000 1.144 73 T CB -0.963 67.954 68.868 0.082 0.000 0.866 73 T HN -0.126 nan 8.240 nan 0.000 0.434 74 V N 1.482 121.398 119.914 0.003 0.000 2.343 74 V HA -0.150 3.967 4.120 -0.005 0.000 0.247 74 V C 2.598 178.677 176.094 -0.024 0.000 1.051 74 V CA 1.914 64.206 62.300 -0.013 0.000 1.036 74 V CB -0.579 31.235 31.823 -0.015 0.000 0.654 74 V HN 0.433 nan 8.190 nan 0.000 0.451 75 E N 0.898 121.083 120.200 -0.025 0.000 2.085 75 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 75 E C 2.109 178.691 176.600 -0.030 0.000 0.994 75 E CA 1.807 58.189 56.400 -0.030 0.000 0.801 75 E CB -0.496 29.184 29.700 -0.033 0.000 0.743 75 E HN 0.513 nan 8.360 nan 0.000 0.453 76 A N 0.442 123.245 122.820 -0.028 0.000 1.877 76 A HA -0.145 4.172 4.320 -0.005 0.000 0.216 76 A C 2.375 179.935 177.584 -0.039 0.000 1.186 76 A CA 1.681 53.699 52.037 -0.032 0.000 0.620 76 A CB -0.742 18.240 19.000 -0.031 0.000 0.822 76 A HN 0.363 nan 8.150 nan 0.000 0.443 77 I N -0.359 120.188 120.570 -0.039 0.000 2.202 77 I HA -0.248 3.919 4.170 -0.005 0.000 0.242 77 I C 2.416 178.508 176.117 -0.040 0.000 1.091 77 I CA 1.056 62.330 61.300 -0.042 0.000 1.368 77 I CB -0.394 37.583 38.000 -0.038 0.000 1.058 77 I HN 0.285 nan 8.210 nan 0.000 0.410 78 L N 0.673 121.872 121.223 -0.040 0.000 2.012 78 L HA -0.275 4.062 4.340 -0.005 0.000 0.210 78 L C 2.686 179.534 176.870 -0.036 0.000 1.073 78 L CA 1.678 56.494 54.840 -0.041 0.000 0.748 78 L CB -0.632 41.403 42.059 -0.041 0.000 0.891 78 L HN 0.264 nan 8.230 nan 0.000 0.431 79 K N 0.112 120.492 120.400 -0.032 0.000 2.025 79 K HA -0.160 4.157 4.320 -0.005 0.000 0.207 79 K C 2.071 178.655 176.600 -0.028 0.000 1.049 79 K CA 1.390 57.660 56.287 -0.028 0.000 0.933 79 K CB -0.041 32.443 32.500 -0.026 0.000 0.714 79 K HN 0.269 nan 8.250 nan 0.000 0.438 80 A N 0.511 123.313 122.820 -0.031 0.000 1.970 80 A HA 0.109 4.425 4.320 -0.005 0.000 0.216 80 A C 2.074 179.640 177.584 -0.030 0.000 1.170 80 A CA 1.241 53.260 52.037 -0.030 0.000 0.645 80 A CB -0.304 18.673 19.000 -0.037 0.000 0.816 80 A HN 0.423 nan 8.150 nan 0.000 0.447 81 A N -0.731 122.069 122.820 -0.033 0.000 2.208 81 A HA 0.183 4.500 4.320 -0.005 0.000 0.209 81 A C 1.337 178.903 177.584 -0.029 0.000 1.161 81 A CA -0.001 52.018 52.037 -0.031 0.000 0.782 81 A CB -0.284 18.696 19.000 -0.033 0.000 0.816 81 A HN 0.452 nan 8.150 nan 0.000 0.477 82 R N 0.525 121.007 120.500 -0.030 0.000 2.438 82 R HA 0.254 4.591 4.340 -0.005 0.000 0.287 82 R C 0.979 177.264 176.300 -0.025 0.000 1.077 82 R CA 0.932 57.014 56.100 -0.029 0.000 1.034 82 R CB 0.512 30.795 30.300 -0.029 0.000 0.993 82 R HN 0.310 nan 8.270 nan 0.000 0.459 83 T N -0.127 114.412 114.554 -0.026 0.000 2.954 83 T HA 0.220 4.567 4.350 -0.005 0.000 0.252 83 T C 1.222 175.908 174.700 -0.024 0.000 0.983 83 T CA 0.456 62.541 62.100 -0.024 0.000 0.941 83 T CB 0.593 69.446 68.868 -0.025 0.000 1.141 83 T HN 0.763 nan 8.240 nan 0.000 0.500 84 G N 1.386 110.170 108.800 -0.026 0.000 2.195 84 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.246 84 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.246 84 G C -0.168 174.717 174.900 -0.026 0.000 0.984 84 G CA 0.166 45.251 45.100 -0.025 0.000 0.633 84 G HN 0.637 nan 8.290 nan 0.000 0.525 85 E N 0.131 120.314 120.200 -0.029 0.000 2.227 85 E HA 0.555 4.902 4.350 -0.005 0.000 0.268 85 E C 0.695 177.273 176.600 -0.037 0.000 0.990 85 E CA -0.808 55.573 56.400 -0.031 0.000 0.856 85 E CB 1.829 31.509 29.700 -0.033 0.000 1.159 85 E HN 0.203 nan 8.360 nan 0.000 0.401 86 V N 1.044 120.935 119.914 -0.038 0.000 2.617 86 V HA 0.271 4.388 4.120 -0.005 0.000 0.304 86 V C 1.404 177.466 176.094 -0.053 0.000 1.040 86 V CA 1.632 63.906 62.300 -0.044 0.000 1.149 86 V CB 0.153 31.953 31.823 -0.038 0.000 0.914 86 V HN 1.016 nan 8.190 nan 0.000 0.487 87 G N 3.459 112.229 108.800 -0.051 0.000 2.192 87 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.193 87 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.193 87 G C 0.383 175.263 174.900 -0.033 0.000 0.999 87 G CA 0.199 45.272 45.100 -0.045 0.000 0.659 87 G HN 0.692 nan 8.290 nan 0.000 0.503 88 D N 0.725 121.103 120.400 -0.037 0.000 2.182 88 D HA 0.352 4.989 4.640 -0.005 0.000 0.201 88 D C 1.849 178.131 176.300 -0.029 0.000 0.986 88 D CA 2.839 56.819 54.000 -0.034 0.000 0.847 88 D CB -0.103 40.674 40.800 -0.038 0.000 0.942 88 D HN 1.726 nan 8.370 nan 0.000 0.467 89 G N -1.019 107.763 108.800 -0.031 0.000 2.483 89 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.521 89 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.521 89 G C -0.911 173.950 174.900 -0.066 0.000 1.278 89 G CA -0.629 44.456 45.100 -0.026 0.000 0.965 89 G HN 0.149 nan 8.290 nan 0.000 0.504 90 K N -1.094 119.254 120.400 -0.087 0.000 2.509 90 K HA 0.698 5.015 4.320 -0.005 0.000 0.266 90 K C -0.991 175.445 176.600 -0.273 0.000 0.987 90 K CA -0.896 55.250 56.287 -0.234 0.000 0.868 90 K CB 2.439 34.704 32.500 -0.391 0.000 1.421 90 K HN 0.473 nan 8.250 nan 0.000 0.444 91 I N 2.211 122.548 120.570 -0.388 0.000 2.418 91 I HA 0.350 4.517 4.170 -0.005 0.000 0.287 91 I C -1.173 174.709 176.117 -0.391 0.000 1.008 91 I CA -0.657 60.489 61.300 -0.257 0.000 1.104 91 I CB 0.925 38.846 38.000 -0.132 0.000 1.264 91 I HN 0.352 nan 8.210 nan 0.000 0.438 92 F N 5.579 125.530 119.950 0.001 0.000 2.427 92 F HA 0.457 4.981 4.527 -0.005 0.000 0.346 92 F C 0.090 175.894 175.800 0.005 0.000 1.120 92 F CA -0.926 57.076 58.000 0.003 0.000 1.033 92 F CB 1.738 40.740 39.000 0.004 0.000 1.126 92 F HN 0.006 nan 8.300 nan 0.000 0.462 93 V N 5.628 125.639 119.914 0.162 0.000 2.311 93 V HA 0.340 4.457 4.120 -0.005 0.000 0.275 93 V C -0.093 176.063 176.094 0.103 0.000 1.022 93 V CA -0.610 61.752 62.300 0.102 0.000 0.830 93 V CB 0.797 32.655 31.823 0.058 0.000 1.012 93 V HN 0.549 nan 8.190 nan 0.000 0.452 94 L N 7.069 128.346 121.223 0.089 0.000 2.322 94 L HA 0.540 4.877 4.340 -0.005 0.000 0.279 94 L C -2.412 174.484 176.870 0.044 0.000 1.036 94 L CA -1.954 52.923 54.840 0.063 0.000 0.807 94 L CB 1.759 43.846 42.059 0.047 0.000 1.226 94 L HN 0.361 nan 8.230 nan 0.000 0.433 95 P HA 0.148 nan 4.420 nan 0.000 0.271 95 P C -0.989 176.325 177.300 0.023 0.000 1.216 95 P CA -0.203 62.913 63.100 0.027 0.000 0.776 95 P CB 1.053 32.767 31.700 0.023 0.000 0.881 96 V N 2.868 122.793 119.914 0.019 0.000 2.531 96 V HA 0.151 4.268 4.120 -0.005 0.000 0.301 96 V C 1.401 177.501 176.094 0.010 0.000 1.034 96 V CA -0.244 62.066 62.300 0.017 0.000 0.865 96 V CB 1.463 33.294 31.823 0.014 0.000 0.995 96 V HN 0.634 nan 8.190 nan 0.000 0.424 97 E N 4.128 124.338 120.200 0.016 0.000 2.072 97 E HA -0.048 4.299 4.350 -0.005 0.000 0.191 97 E C 0.344 176.939 176.600 -0.007 0.000 0.985 97 E CA 1.089 57.496 56.400 0.012 0.000 0.801 97 E CB 0.371 30.087 29.700 0.027 0.000 0.750 97 E HN 0.763 nan 8.360 nan 0.000 0.452 98 K N -1.649 118.746 120.400 -0.008 0.000 2.625 98 K HA 0.456 4.772 4.320 -0.005 0.000 0.284 98 K C -1.458 175.099 176.600 -0.071 0.000 0.984 98 K CA -0.850 55.386 56.287 -0.085 0.000 0.865 98 K CB 1.972 34.379 32.500 -0.155 0.000 1.468 98 K HN -0.131 nan 8.250 nan 0.000 0.407 99 V N 1.243 121.048 119.914 -0.182 0.000 2.709 99 V HA 0.467 4.584 4.120 -0.005 0.000 0.308 99 V C -1.627 174.341 176.094 -0.210 0.000 1.062 99 V CA -0.798 61.455 62.300 -0.078 0.000 0.901 99 V CB 1.344 33.142 31.823 -0.042 0.000 1.003 99 V HN 0.684 nan 8.190 nan 0.000 0.425 100 Y N 2.105 122.401 120.300 -0.006 0.000 2.429 100 Y HA 0.722 5.269 4.550 -0.006 0.000 0.342 100 Y C 0.198 176.093 175.900 -0.008 0.000 1.004 100 Y CA -0.915 57.181 58.100 -0.006 0.000 1.075 100 Y CB 1.749 40.206 38.460 -0.004 0.000 1.214 100 Y HN 0.554 nan 8.280 nan 0.000 0.455 101 R N 2.714 123.291 120.500 0.128 0.000 2.202 101 R HA 0.417 4.754 4.340 -0.005 0.000 0.334 101 R C 0.459 176.808 176.300 0.081 0.000 1.036 101 R CA 0.064 56.207 56.100 0.072 0.000 0.878 101 R CB 0.077 30.396 30.300 0.033 0.000 1.067 101 R HN 0.892 nan 8.270 nan 0.000 0.457 102 I N 3.084 123.690 120.570 0.060 0.000 2.208 102 I HA -0.302 3.865 4.170 -0.005 0.000 0.245 102 I C 2.305 178.440 176.117 0.029 0.000 1.097 102 I CA 1.323 62.647 61.300 0.040 0.000 1.363 102 I CB -0.196 37.817 38.000 0.022 0.000 1.051 102 I HN 0.671 nan 8.210 nan 0.000 0.413 103 R N 0.789 121.302 120.500 0.023 0.000 2.081 103 R HA -0.180 4.157 4.340 -0.005 0.000 0.235 103 R C 2.227 178.537 176.300 0.018 0.000 1.131 103 R CA 2.218 58.328 56.100 0.016 0.000 0.960 103 R CB -0.188 30.118 30.300 0.010 0.000 0.856 103 R HN 0.489 nan 8.270 nan 0.000 0.436 104 T N -4.337 110.231 114.554 0.023 0.000 3.022 104 T HA 0.231 4.578 4.350 -0.005 0.000 0.250 104 T C 1.266 175.987 174.700 0.035 0.000 1.060 104 T CA 0.434 62.547 62.100 0.022 0.000 1.013 104 T CB 0.783 69.660 68.868 0.015 0.000 0.982 104 T HN 0.427 nan 8.240 nan 0.000 0.508 105 G N 1.539 110.373 108.800 0.056 0.000 2.168 105 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.263 105 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.263 105 G C -0.226 174.736 174.900 0.103 0.000 0.977 105 G CA 0.240 45.393 45.100 0.089 0.000 0.659 105 G HN 0.682 nan 8.290 nan 0.000 0.533 106 E N 0.481 120.716 120.200 0.059 0.000 2.360 106 E HA 0.416 4.763 4.350 -0.005 0.000 0.269 106 E C 0.232 176.815 176.600 -0.028 0.000 1.022 106 E CA -0.086 56.323 56.400 0.016 0.000 0.887 106 E CB 0.966 30.664 29.700 -0.005 0.000 0.990 106 E HN 0.466 nan 8.360 nan 0.000 0.426 107 E N 2.437 122.571 120.200 -0.111 0.000 2.183 107 E HA 0.192 4.539 4.350 -0.005 0.000 0.271 107 E C -1.328 175.134 176.600 -0.230 0.000 0.919 107 E CA -0.701 55.506 56.400 -0.321 0.000 0.781 107 E CB 1.194 30.628 29.700 -0.442 0.000 1.140 107 E HN 0.331 nan 8.360 nan 0.000 0.402 108 D N 2.412 122.662 120.400 -0.251 0.000 2.457 108 D HA 0.222 4.859 4.640 -0.005 0.000 0.240 108 D C 0.057 176.264 176.300 -0.155 0.000 1.041 108 D CA -0.351 53.557 54.000 -0.153 0.000 0.861 108 D CB 1.795 42.530 40.800 -0.108 0.000 1.394 108 D HN 0.558 nan 8.370 nan 0.000 0.473 109 E N 0.270 120.410 120.200 -0.099 0.000 2.641 109 E HA 0.305 4.652 4.350 -0.005 0.000 0.201 109 E C -0.450 176.125 176.600 -0.041 0.000 0.921 109 E CA -0.095 56.259 56.400 -0.076 0.000 1.551 109 E CB 0.675 30.329 29.700 -0.077 0.000 1.640 109 E HN 0.407 nan 8.360 nan 0.000 0.906 110 A N 0.000 122.799 122.820 -0.034 0.000 2.254 110 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 110 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 110 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486