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 2xzm_1_7 DATA FIRST_RESID 2 DATA SEQUENCE VHVLKATKIR IYKQLLQDGV FVLKKDFEGH HEETGVPNLH CYILVRSLKD DATA SEQUENCE RGFLEEIFNW GFTYYYLNKE GCEYLKTKLG ISADNVIPKT FKASNVNFIS DATA SEQUENCE KEED 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.125 176.094 0.051 0.000 1.182 2 V CA 0.000 62.311 62.300 0.019 0.000 1.235 2 V CB 0.000 31.852 31.823 0.048 0.000 1.184 3 H N 2.565 121.723 119.070 0.147 0.000 2.732 3 H HA 0.505 5.061 4.556 0.000 0.000 0.351 3 H C -0.425 175.006 175.328 0.172 0.000 1.090 3 H CA 0.235 56.359 56.048 0.127 0.000 1.431 3 H CB 2.099 31.910 29.762 0.082 0.000 1.447 3 H HN 0.418 nan 8.280 nan 0.000 0.582 4 V N 6.176 126.234 119.914 0.240 0.000 2.326 4 V HA 0.107 4.227 4.120 0.000 0.000 0.281 4 V C 0.502 176.598 176.094 0.002 0.000 1.015 4 V CA -0.663 61.684 62.300 0.078 0.000 0.823 4 V CB 0.817 32.715 31.823 0.125 0.000 1.009 4 V HN 0.508 nan 8.190 nan 0.000 0.436 5 L N 3.467 124.628 121.223 -0.103 0.000 2.581 5 L HA -0.019 4.321 4.340 0.000 0.000 0.299 5 L C 1.839 178.682 176.870 -0.044 0.000 1.261 5 L CA 0.320 55.114 54.840 -0.077 0.000 0.866 5 L CB 0.039 42.031 42.059 -0.111 0.000 1.113 5 L HN 0.656 nan 8.230 nan 0.000 0.514 6 K N 2.094 122.474 120.400 -0.034 0.000 2.026 6 K HA -0.164 4.156 4.320 0.000 0.000 0.208 6 K C 1.961 178.546 176.600 -0.026 0.000 1.048 6 K CA 1.527 57.799 56.287 -0.025 0.000 0.929 6 K CB -0.083 32.397 32.500 -0.034 0.000 0.713 6 K HN 0.826 nan 8.250 nan 0.000 0.439 7 A N 0.430 123.229 122.820 -0.035 0.000 2.019 7 A HA -0.134 4.186 4.320 0.000 0.000 0.219 7 A C 2.095 179.664 177.584 -0.026 0.000 1.164 7 A CA 2.058 54.077 52.037 -0.030 0.000 0.644 7 A CB -0.822 18.158 19.000 -0.034 0.000 0.805 7 A HN 0.400 nan 8.150 nan 0.000 0.449 8 T N -0.396 114.133 114.554 -0.042 0.000 2.674 8 T HA -0.148 4.202 4.350 0.000 0.000 0.265 8 T C 1.998 176.692 174.700 -0.010 0.000 1.039 8 T CA 1.667 63.736 62.100 -0.052 0.000 1.150 8 T CB -0.185 68.606 68.868 -0.129 0.000 0.864 8 T HN 0.595 nan 8.240 nan 0.000 0.427 9 K N 0.601 121.017 120.400 0.027 0.000 2.020 9 K HA -0.121 4.199 4.320 0.000 0.000 0.212 9 K C 2.213 178.951 176.600 0.230 0.000 1.050 9 K CA 1.543 57.920 56.287 0.151 0.000 0.929 9 K CB -0.379 32.206 32.500 0.143 0.000 0.714 9 K HN 0.337 nan 8.250 nan 0.000 0.443 10 I N 0.356 120.976 120.570 0.082 0.000 2.113 10 I HA -0.290 3.880 4.170 0.000 0.000 0.238 10 I C 2.581 178.729 176.117 0.052 0.000 1.070 10 I CA 1.156 62.481 61.300 0.043 0.000 1.332 10 I CB -0.497 37.492 38.000 -0.019 0.000 1.044 10 I HN 0.160 nan 8.210 nan 0.000 0.402 11 R N 1.760 122.270 120.500 0.017 0.000 2.134 11 R HA -0.196 4.145 4.340 0.000 0.000 0.248 11 R C 1.960 178.253 176.300 -0.011 0.000 1.143 11 R CA 1.919 58.020 56.100 0.002 0.000 0.957 11 R CB -1.066 29.230 30.300 -0.006 0.000 0.867 11 R HN 0.406 nan 8.270 nan 0.000 0.441 12 I N -0.747 119.800 120.570 -0.038 0.000 2.072 12 I HA -0.317 3.853 4.170 0.000 0.000 0.235 12 I C 1.931 177.931 176.117 -0.195 0.000 1.058 12 I CA 1.706 62.899 61.300 -0.178 0.000 1.320 12 I CB -0.505 37.317 38.000 -0.296 0.000 1.047 12 I HN 0.148 nan 8.210 nan 0.000 0.397 13 Y N 1.305 121.495 120.300 -0.183 0.000 2.219 13 Y HA -0.333 4.217 4.550 0.000 0.000 0.283 13 Y C 2.521 178.345 175.900 -0.126 0.000 1.191 13 Y CA 1.647 59.651 58.100 -0.161 0.000 1.199 13 Y CB -0.559 37.827 38.460 -0.123 0.000 0.972 13 Y HN 0.142 nan 8.280 nan 0.000 0.527 14 K N -0.089 120.344 120.400 0.055 0.000 1.984 14 K HA -0.214 4.106 4.320 0.000 0.000 0.209 14 K C 1.987 178.588 176.600 0.000 0.000 1.046 14 K CA 1.698 57.996 56.287 0.017 0.000 0.934 14 K CB -0.382 32.124 32.500 0.010 0.000 0.717 14 K HN 0.353 nan 8.250 nan 0.000 0.438 15 Q N 0.933 120.724 119.800 -0.014 0.000 2.325 15 Q HA -0.165 4.176 4.340 0.000 0.000 0.211 15 Q C 2.014 178.034 176.000 0.033 0.000 0.988 15 Q CA 1.123 56.937 55.803 0.019 0.000 0.887 15 Q CB -0.139 28.618 28.738 0.032 0.000 0.915 15 Q HN 0.349 nan 8.270 nan 0.000 0.440 16 L N -0.372 120.830 121.223 -0.034 0.000 2.056 16 L HA -0.087 4.253 4.340 0.000 0.000 0.202 16 L C 1.983 178.875 176.870 0.037 0.000 1.086 16 L CA 0.594 55.431 54.840 -0.005 0.000 0.758 16 L CB -0.295 41.694 42.059 -0.116 0.000 0.912 16 L HN 0.278 nan 8.230 nan 0.000 0.446 17 L N 0.661 121.892 121.223 0.013 0.000 2.151 17 L HA -0.315 4.025 4.340 0.000 0.000 0.215 17 L C 2.546 179.427 176.870 0.018 0.000 1.084 17 L CA 1.841 56.684 54.840 0.005 0.000 0.764 17 L CB -0.701 41.353 42.059 -0.008 0.000 0.891 17 L HN 0.412 nan 8.230 nan 0.000 0.435 18 Q N -1.260 118.559 119.800 0.033 0.000 2.046 18 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 18 Q C 1.628 177.671 176.000 0.072 0.000 0.975 18 Q CA 1.759 57.588 55.803 0.043 0.000 0.836 18 Q CB -0.060 28.704 28.738 0.042 0.000 0.896 18 Q HN 0.615 nan 8.270 nan 0.000 0.428 19 D N -1.723 118.733 120.400 0.094 0.000 2.262 19 D HA 0.037 4.677 4.640 0.000 0.000 0.212 19 D C 1.131 177.531 176.300 0.166 0.000 0.964 19 D CA 1.125 55.200 54.000 0.124 0.000 0.875 19 D CB 0.595 41.475 40.800 0.134 0.000 0.996 19 D HN 0.417 nan 8.370 nan 0.000 0.497 20 G N 0.669 109.568 108.800 0.165 0.000 2.159 20 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 20 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 20 G C 0.130 175.192 174.900 0.271 0.000 0.977 20 G CA 0.355 45.589 45.100 0.223 0.000 0.652 20 G HN 0.310 nan 8.290 nan 0.000 0.531 21 V N 0.185 120.247 119.914 0.246 0.000 2.760 21 V HA 0.800 4.920 4.120 0.000 0.000 0.309 21 V C -0.954 175.338 176.094 0.330 0.000 1.077 21 V CA -0.894 61.576 62.300 0.284 0.000 0.910 21 V CB 2.082 34.042 31.823 0.228 0.000 1.008 21 V HN 0.451 nan 8.190 nan 0.000 0.424 22 F N 4.172 124.214 119.950 0.153 0.000 2.576 22 F HA 0.863 5.390 4.527 0.000 0.000 0.313 22 F C -0.956 174.945 175.800 0.169 0.000 1.078 22 F CA -0.852 57.203 58.000 0.091 0.000 0.921 22 F CB 2.073 41.050 39.000 -0.039 0.000 1.232 22 F HN 0.295 nan 8.300 nan 0.000 0.459 23 V N 5.974 125.390 119.914 -0.831 0.000 2.789 23 V HA 0.783 4.903 4.120 0.000 0.000 0.311 23 V C -1.769 173.829 176.094 -0.827 0.000 1.073 23 V CA -0.658 61.259 62.300 -0.638 0.000 0.921 23 V CB 2.140 33.626 31.823 -0.562 0.000 1.009 23 V HN 0.783 nan 8.190 nan 0.000 0.426 24 L N 5.382 126.425 121.223 -0.300 0.000 2.466 24 L HA 0.654 4.994 4.340 0.000 0.000 0.258 24 L C -0.713 176.289 176.870 0.219 0.000 0.973 24 L CA -0.424 54.359 54.840 -0.094 0.000 0.826 24 L CB 2.269 44.322 42.059 -0.010 0.000 1.372 24 L HN 0.755 nan 8.230 nan 0.000 0.409 25 K N 1.911 122.471 120.400 0.266 0.000 2.087 25 K HA 0.373 4.693 4.320 0.000 0.000 0.255 25 K C -0.080 176.556 176.600 0.060 0.000 0.988 25 K CA -0.714 55.712 56.287 0.233 0.000 0.915 25 K CB 1.219 33.856 32.500 0.229 0.000 1.043 25 K HN 0.627 nan 8.250 nan 0.000 0.457 26 K N 0.874 121.295 120.400 0.035 0.000 2.632 26 K HA -0.069 4.251 4.320 0.000 0.000 0.196 26 K C -0.381 176.229 176.600 0.017 0.000 1.023 26 K CA 0.154 56.461 56.287 0.032 0.000 1.098 26 K CB -0.063 32.495 32.500 0.097 0.000 0.862 26 K HN 0.593 nan 8.250 nan 0.000 0.504 27 D N -0.725 119.650 120.400 -0.042 0.000 2.255 27 D HA 0.004 4.644 4.640 0.000 0.000 0.249 27 D C -0.038 176.173 176.300 -0.147 0.000 1.078 27 D CA -0.232 53.770 54.000 0.004 0.000 0.896 27 D CB 0.712 41.523 40.800 0.019 0.000 1.194 27 D HN 0.028 nan 8.370 nan 0.000 0.429 28 F N 0.643 120.569 119.950 -0.040 0.000 2.724 28 F HA 0.104 4.631 4.527 0.000 0.000 0.306 28 F C 2.029 177.794 175.800 -0.058 0.000 1.100 28 F CA -0.123 57.843 58.000 -0.057 0.000 1.255 28 F CB 0.503 39.443 39.000 -0.100 0.000 1.072 28 F HN 0.509 nan 8.300 nan 0.000 0.589 29 E N -0.237 120.004 120.200 0.069 0.000 2.162 29 E HA 0.217 4.567 4.350 0.000 0.000 0.193 29 E C 1.725 178.242 176.600 -0.139 0.000 0.953 29 E CA 0.457 56.847 56.400 -0.017 0.000 0.849 29 E CB -0.530 29.166 29.700 -0.007 0.000 0.810 29 E HN 0.122 nan 8.360 nan 0.000 0.470 30 G N 0.866 109.604 108.800 -0.104 0.000 2.744 30 G HA2 0.007 3.967 3.960 0.000 0.000 0.257 30 G HA3 0.007 3.967 3.960 0.000 0.000 0.257 30 G C -0.519 174.261 174.900 -0.199 0.000 1.244 30 G CA -0.287 44.723 45.100 -0.150 0.000 0.916 30 G HN 0.233 nan 8.290 nan 0.000 0.564 31 H N -0.902 118.220 119.070 0.087 0.000 2.466 31 H HA 0.219 4.775 4.556 0.000 0.000 0.338 31 H C -0.004 175.406 175.328 0.137 0.000 1.091 31 H CA -0.696 55.418 56.048 0.110 0.000 1.207 31 H CB 1.240 31.054 29.762 0.086 0.000 1.466 31 H HN 0.642 nan 8.280 nan 0.000 0.493 32 H N 2.052 121.249 119.070 0.211 0.000 3.173 32 H HA -0.121 4.435 4.556 0.000 0.000 0.311 32 H C 1.260 176.659 175.328 0.117 0.000 0.972 32 H CA 0.549 56.685 56.048 0.147 0.000 1.384 32 H CB 0.548 30.432 29.762 0.205 0.000 1.349 32 H HN 0.722 nan 8.280 nan 0.000 0.582 33 E N 3.626 123.690 120.200 -0.226 0.000 2.002 33 E HA -0.267 4.083 4.350 0.000 0.000 0.213 33 E C 1.890 178.250 176.600 -0.401 0.000 1.024 33 E CA 2.217 58.453 56.400 -0.273 0.000 0.876 33 E CB -0.412 29.172 29.700 -0.193 0.000 0.799 33 E HN 0.886 nan 8.360 nan 0.000 0.497 34 E N -1.670 118.174 120.200 -0.593 0.000 2.160 34 E HA -0.146 4.204 4.350 0.000 0.000 0.195 34 E C 1.527 178.003 176.600 -0.207 0.000 0.991 34 E CA 1.745 57.955 56.400 -0.317 0.000 0.810 34 E CB -0.037 29.560 29.700 -0.171 0.000 0.742 34 E HN 0.395 nan 8.360 nan 0.000 0.466 35 T N -1.269 113.124 114.554 -0.268 0.000 3.037 35 T HA 0.182 4.532 4.350 0.000 0.000 0.252 35 T C 0.738 175.458 174.700 0.034 0.000 1.073 35 T CA 0.419 62.549 62.100 0.050 0.000 1.091 35 T CB 0.665 69.746 68.868 0.356 0.000 0.935 35 T HN 0.332 nan 8.240 nan 0.000 0.488 36 G N 1.952 110.751 108.800 -0.000 0.000 2.342 36 G HA2 -0.092 3.868 3.960 0.000 0.000 0.267 36 G HA3 -0.092 3.868 3.960 0.000 0.000 0.267 36 G C -0.332 174.581 174.900 0.021 0.000 0.922 36 G CA -0.069 45.035 45.100 0.006 0.000 1.342 36 G HN 0.518 nan 8.290 nan 0.000 0.430 37 V N 3.046 123.059 119.914 0.164 0.000 3.007 37 V HA 0.613 4.733 4.120 0.000 0.000 0.311 37 V C -2.268 174.048 176.094 0.371 0.000 1.120 37 V CA -1.949 60.467 62.300 0.193 0.000 0.980 37 V CB 2.801 34.758 31.823 0.224 0.000 1.033 37 V HN 0.275 nan 8.190 nan 0.000 0.429 38 P HA 0.224 nan 4.420 nan 0.000 0.276 38 P C 0.489 177.964 177.300 0.291 0.000 1.253 38 P CA -0.012 63.378 63.100 0.484 0.000 0.766 38 P CB 0.382 32.387 31.700 0.508 0.000 0.845 39 N N 2.836 121.651 118.700 0.192 0.000 2.091 39 N HA -0.180 4.560 4.740 0.000 0.000 0.193 39 N C 1.614 177.137 175.510 0.022 0.000 1.021 39 N CA 1.172 54.272 53.050 0.084 0.000 0.862 39 N CB -0.561 37.906 38.487 -0.035 0.000 1.018 39 N HN 0.428 nan 8.380 nan 0.000 0.429 40 L N 0.904 122.119 121.223 -0.013 0.000 2.081 40 L HA -0.234 4.106 4.340 0.000 0.000 0.212 40 L C 2.221 179.122 176.870 0.050 0.000 1.080 40 L CA 1.546 56.401 54.840 0.025 0.000 0.754 40 L CB -0.247 41.795 42.059 -0.027 0.000 0.893 40 L HN 0.304 nan 8.230 nan 0.000 0.433 41 H N -1.480 117.673 119.070 0.138 0.000 2.363 41 H HA -0.108 4.448 4.556 0.000 0.000 0.301 41 H C 2.434 177.798 175.328 0.060 0.000 1.074 41 H CA 1.657 57.767 56.048 0.104 0.000 1.354 41 H CB -0.533 29.286 29.762 0.094 0.000 1.397 41 H HN 0.469 nan 8.280 nan 0.000 0.516 42 C N 0.836 120.248 119.300 0.186 0.000 2.419 42 C HA -0.160 4.300 4.460 0.000 0.000 0.281 42 C C 2.670 177.692 174.990 0.054 0.000 1.336 42 C CA 0.652 59.726 59.018 0.092 0.000 1.770 42 C CB -1.244 26.606 27.740 0.183 0.000 1.929 42 C HN 0.537 nan 8.230 nan 0.000 0.509 43 Y N 1.413 121.704 120.300 -0.014 0.000 2.153 43 Y HA -0.037 4.513 4.550 0.000 0.000 0.289 43 Y C 2.209 178.114 175.900 0.008 0.000 1.127 43 Y CA 1.406 59.496 58.100 -0.017 0.000 1.131 43 Y CB -0.429 38.008 38.460 -0.037 0.000 0.995 43 Y HN 0.237 nan 8.280 nan 0.000 0.505 44 I N -0.176 120.438 120.570 0.074 0.000 2.208 44 I HA -0.347 3.823 4.170 0.000 0.000 0.245 44 I C 2.342 178.396 176.117 -0.105 0.000 1.097 44 I CA 1.462 62.766 61.300 0.007 0.000 1.363 44 I CB -0.479 37.600 38.000 0.132 0.000 1.051 44 I HN 0.310 nan 8.210 nan 0.000 0.413 45 L N -0.089 121.067 121.223 -0.112 0.000 2.044 45 L HA -0.143 4.197 4.340 0.000 0.000 0.205 45 L C 2.556 179.219 176.870 -0.345 0.000 1.075 45 L CA 0.955 55.668 54.840 -0.211 0.000 0.747 45 L CB -0.309 41.593 42.059 -0.261 0.000 0.903 45 L HN 0.063 nan 8.230 nan 0.000 0.435 46 V N 0.497 120.180 119.914 -0.385 0.000 2.427 46 V HA -0.255 3.865 4.120 0.000 0.000 0.248 46 V C 2.598 178.458 176.094 -0.389 0.000 1.051 46 V CA 2.002 64.017 62.300 -0.474 0.000 1.048 46 V CB -0.893 30.576 31.823 -0.591 0.000 0.666 46 V HN 0.577 nan 8.190 nan 0.000 0.456 47 R N 2.099 122.364 120.500 -0.392 0.000 2.081 47 R HA -0.155 4.185 4.340 0.000 0.000 0.235 47 R C 2.345 178.538 176.300 -0.178 0.000 1.131 47 R CA 1.902 57.815 56.100 -0.311 0.000 0.960 47 R CB -1.132 28.866 30.300 -0.504 0.000 0.856 47 R HN 0.575 nan 8.270 nan 0.000 0.436 48 S N 1.379 116.981 115.700 -0.165 0.000 2.419 48 S HA -0.127 4.343 4.470 0.000 0.000 0.235 48 S C 1.996 176.554 174.600 -0.069 0.000 1.019 48 S CA 1.268 59.413 58.200 -0.092 0.000 0.982 48 S CB -0.542 62.618 63.200 -0.067 0.000 0.789 48 S HN 0.372 nan 8.310 nan 0.000 0.490 49 L N 2.193 123.350 121.223 -0.110 0.000 1.982 49 L HA -0.084 4.256 4.340 0.000 0.000 0.206 49 L C 2.830 179.763 176.870 0.105 0.000 1.078 49 L CA 1.741 56.569 54.840 -0.020 0.000 0.749 49 L CB -0.809 41.166 42.059 -0.139 0.000 0.894 49 L HN 0.409 nan 8.230 nan 0.000 0.436 50 K N 0.020 120.431 120.400 0.018 0.000 2.059 50 K HA -0.269 4.051 4.320 0.000 0.000 0.212 50 K C 1.601 178.212 176.600 0.020 0.000 1.050 50 K CA 2.194 58.511 56.287 0.048 0.000 0.927 50 K CB -0.627 31.928 32.500 0.093 0.000 0.714 50 K HN 0.249 nan 8.250 nan 0.000 0.447 51 D N 0.848 121.250 120.400 0.003 0.000 2.104 51 D HA -0.126 4.514 4.640 0.000 0.000 0.194 51 D C 2.210 178.496 176.300 -0.022 0.000 0.994 51 D CA 1.279 55.274 54.000 -0.008 0.000 0.830 51 D CB -0.067 40.725 40.800 -0.014 0.000 0.959 51 D HN 0.367 nan 8.370 nan 0.000 0.452 52 R N -0.622 119.879 120.500 0.002 0.000 2.073 52 R HA 0.052 4.392 4.340 0.000 0.000 0.229 52 R C 1.503 177.636 176.300 -0.277 0.000 1.120 52 R CA 1.115 57.175 56.100 -0.067 0.000 0.967 52 R CB 0.172 30.560 30.300 0.148 0.000 0.862 52 R HN 0.234 nan 8.270 nan 0.000 0.436 53 G N -0.653 107.982 108.800 -0.274 0.000 2.215 53 G HA2 -0.133 3.827 3.960 0.000 0.000 0.187 53 G HA3 -0.133 3.827 3.960 0.000 0.000 0.187 53 G C 0.197 174.878 174.900 -0.366 0.000 1.039 53 G CA -0.616 44.288 45.100 -0.327 0.000 0.771 53 G HN 0.205 nan 8.290 nan 0.000 0.507 54 F N -0.279 119.630 119.950 -0.068 0.000 2.727 54 F HA 0.647 5.174 4.527 0.000 0.000 0.302 54 F C 0.663 176.447 175.800 -0.027 0.000 1.097 54 F CA -0.497 57.483 58.000 -0.035 0.000 1.330 54 F CB 0.547 39.520 39.000 -0.045 0.000 1.084 54 F HN 0.123 nan 8.300 nan 0.000 0.578 55 L N 0.568 121.864 121.223 0.122 0.000 2.401 55 L HA 0.488 4.828 4.340 0.000 0.000 0.266 55 L C -0.614 176.240 176.870 -0.027 0.000 0.991 55 L CA -1.018 53.862 54.840 0.066 0.000 0.818 55 L CB 1.731 43.848 42.059 0.095 0.000 1.321 55 L HN -0.188 nan 8.230 nan 0.000 0.413 56 E N 2.524 122.596 120.200 -0.215 0.000 2.166 56 E HA 0.352 4.702 4.350 0.000 0.000 0.275 56 E C -1.039 175.452 176.600 -0.182 0.000 0.941 56 E CA -0.311 55.818 56.400 -0.452 0.000 0.784 56 E CB 2.074 30.883 29.700 -1.486 0.000 1.115 56 E HN 0.511 nan 8.360 nan 0.000 0.399 57 E N 3.240 123.416 120.200 -0.040 0.000 2.212 57 E HA 0.560 4.910 4.350 0.000 0.000 0.268 57 E C -0.951 175.684 176.600 0.058 0.000 0.902 57 E CA -0.525 55.853 56.400 -0.037 0.000 0.779 57 E CB 1.134 30.822 29.700 -0.020 0.000 1.172 57 E HN 0.392 nan 8.360 nan 0.000 0.409 58 I N 3.874 124.486 120.570 0.070 0.000 2.656 58 I HA 0.385 4.555 4.170 0.000 0.000 0.292 58 I C -1.422 174.809 176.117 0.189 0.000 1.144 58 I CA -0.934 60.438 61.300 0.122 0.000 1.038 58 I CB 1.808 39.864 38.000 0.094 0.000 1.244 58 I HN 0.525 nan 8.210 nan 0.000 0.420 59 F N 6.143 126.099 119.950 0.009 0.000 2.547 59 F HA 0.564 5.091 4.527 0.000 0.000 0.316 59 F C -0.870 174.963 175.800 0.056 0.000 1.121 59 F CA -0.582 57.455 58.000 0.062 0.000 0.911 59 F CB 1.520 40.558 39.000 0.063 0.000 1.179 59 F HN 0.557 nan 8.300 nan 0.000 0.443 60 N N 4.428 122.737 118.700 -0.651 0.000 2.369 60 N HA 0.481 5.221 4.740 0.000 0.000 0.287 60 N C -0.480 174.865 175.510 -0.276 0.000 1.067 60 N CA -0.595 52.240 53.050 -0.359 0.000 0.888 60 N CB 1.106 39.499 38.487 -0.156 0.000 1.616 60 N HN 0.659 nan 8.380 nan 0.000 0.482 61 W N 1.984 122.973 121.300 -0.519 0.000 2.113 61 W HA -0.307 4.353 4.660 0.000 0.000 0.308 61 W C 1.629 177.883 176.519 -0.442 0.000 1.855 61 W CA 2.471 59.618 57.345 -0.330 0.000 2.079 61 W CB -1.730 27.647 29.460 -0.139 0.000 0.935 61 W HN 0.813 nan 8.180 nan 0.000 0.453 62 G N -1.184 107.506 108.800 -0.183 0.000 3.377 62 G HA2 0.467 4.427 3.960 0.000 0.000 0.257 62 G HA3 0.467 4.427 3.960 0.000 0.000 0.257 62 G C -0.707 173.655 174.900 -0.897 0.000 1.038 62 G CA -0.202 44.556 45.100 -0.569 0.000 0.809 62 G HN 0.102 nan 8.290 nan 0.000 0.526 63 F N 0.024 120.018 119.950 0.074 0.000 2.599 63 F HA 0.530 5.057 4.527 0.000 0.000 0.311 63 F C -0.103 176.025 175.800 0.548 0.000 1.076 63 F CA -0.990 57.200 58.000 0.317 0.000 0.937 63 F CB 1.845 40.977 39.000 0.221 0.000 1.282 63 F HN -0.238 nan 8.300 nan 0.000 0.460 64 T N 1.009 115.953 114.554 0.649 0.000 2.767 64 T HA 0.491 4.841 4.350 0.000 0.000 0.284 64 T C -1.385 173.376 174.700 0.102 0.000 0.973 64 T CA -0.532 61.816 62.100 0.415 0.000 0.996 64 T CB 0.381 69.333 68.868 0.141 0.000 0.927 64 T HN 0.229 nan 8.240 nan 0.000 0.456 65 Y N 1.967 122.138 120.300 -0.215 0.000 2.335 65 Y HA 0.525 5.075 4.550 0.000 0.000 0.338 65 Y C -0.665 175.103 175.900 -0.220 0.000 0.977 65 Y CA -1.784 56.237 58.100 -0.132 0.000 1.114 65 Y CB 1.013 39.483 38.460 0.017 0.000 1.182 65 Y HN 0.584 nan 8.280 nan 0.000 0.463 66 Y N 3.270 123.736 120.300 0.278 0.000 2.376 66 Y HA 0.500 5.050 4.550 0.000 0.000 0.340 66 Y C -0.908 175.191 175.900 0.332 0.000 0.965 66 Y CA -1.743 56.509 58.100 0.253 0.000 1.078 66 Y CB 1.083 39.650 38.460 0.178 0.000 1.193 66 Y HN 0.477 nan 8.280 nan 0.000 0.452 67 Y N 1.152 121.634 120.300 0.303 0.000 2.393 67 Y HA 0.681 5.231 4.550 0.000 0.000 0.341 67 Y C -0.792 175.263 175.900 0.258 0.000 0.988 67 Y CA -2.135 56.114 58.100 0.248 0.000 1.078 67 Y CB 0.586 39.155 38.460 0.183 0.000 1.203 67 Y HN 0.537 nan 8.280 nan 0.000 0.453 68 L N 3.500 124.940 121.223 0.362 0.000 2.467 68 L HA 0.232 4.572 4.340 0.000 0.000 0.270 68 L C -0.168 176.914 176.870 0.353 0.000 1.205 68 L CA 0.233 55.248 54.840 0.292 0.000 0.828 68 L CB 0.188 42.405 42.059 0.263 0.000 1.101 68 L HN 0.978 nan 8.230 nan 0.000 0.479 69 N N 1.929 120.793 118.700 0.274 0.000 2.466 69 N HA 0.242 4.982 4.740 0.000 0.000 0.294 69 N C 0.576 176.302 175.510 0.359 0.000 1.129 69 N CA -0.377 52.843 53.050 0.283 0.000 0.931 69 N CB 1.082 39.660 38.487 0.153 0.000 1.193 69 N HN 0.496 nan 8.380 nan 0.000 0.500 70 K N 1.325 121.969 120.400 0.406 0.000 2.015 70 K HA -0.203 4.117 4.320 0.000 0.000 0.216 70 K C 0.929 177.655 176.600 0.209 0.000 1.052 70 K CA 1.883 58.395 56.287 0.374 0.000 0.937 70 K CB -0.240 32.439 32.500 0.300 0.000 0.719 70 K HN 0.714 nan 8.250 nan 0.000 0.446 71 E N -0.358 119.954 120.200 0.187 0.000 2.396 71 E HA -0.125 4.225 4.350 0.000 0.000 0.200 71 E C 1.942 178.775 176.600 0.389 0.000 1.023 71 E CA 0.725 57.242 56.400 0.194 0.000 0.857 71 E CB -0.164 29.578 29.700 0.070 0.000 0.775 71 E HN 0.452 nan 8.360 nan 0.000 0.525 72 G N 0.641 109.670 108.800 0.380 0.000 2.408 72 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 72 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 72 G C 1.622 176.631 174.900 0.181 0.000 1.156 72 G CA 0.442 45.799 45.100 0.429 0.000 0.793 72 G HN 0.317 nan 8.290 nan 0.000 0.535 73 C N 0.943 120.266 119.300 0.039 0.000 2.422 73 C HA 0.000 4.460 4.460 0.000 0.000 0.279 73 C C 2.778 177.757 174.990 -0.018 0.000 1.305 73 C CA 0.799 59.770 59.018 -0.078 0.000 1.757 73 C CB -0.434 27.151 27.740 -0.258 0.000 1.962 73 C HN 0.451 nan 8.230 nan 0.000 0.499 74 E N -0.021 120.213 120.200 0.056 0.000 2.077 74 E HA -0.202 4.148 4.350 0.000 0.000 0.193 74 E C 1.749 178.371 176.600 0.036 0.000 0.989 74 E CA 1.368 57.803 56.400 0.060 0.000 0.800 74 E CB -0.708 29.066 29.700 0.123 0.000 0.746 74 E HN 0.841 nan 8.360 nan 0.000 0.452 75 Y N 1.651 121.946 120.300 -0.009 0.000 2.133 75 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 75 Y C 2.330 178.104 175.900 -0.209 0.000 1.134 75 Y CA 1.410 59.406 58.100 -0.174 0.000 1.133 75 Y CB -0.342 37.724 38.460 -0.656 0.000 0.987 75 Y HN -0.091 nan 8.280 nan 0.000 0.502 76 L N 0.138 121.314 121.223 -0.078 0.000 2.012 76 L HA -0.301 4.039 4.340 0.000 0.000 0.210 76 L C 2.347 179.088 176.870 -0.215 0.000 1.073 76 L CA 2.019 56.798 54.840 -0.103 0.000 0.748 76 L CB -0.730 41.346 42.059 0.028 0.000 0.891 76 L HN 0.186 nan 8.230 nan 0.000 0.431 77 K N -0.670 119.634 120.400 -0.159 0.000 2.211 77 K HA -0.135 4.185 4.320 0.000 0.000 0.204 77 K C 2.036 178.518 176.600 -0.197 0.000 1.047 77 K CA 1.645 57.843 56.287 -0.148 0.000 0.935 77 K CB -0.271 32.168 32.500 -0.102 0.000 0.728 77 K HN 0.292 nan 8.250 nan 0.000 0.452 78 T N 0.846 115.235 114.554 -0.274 0.000 2.904 78 T HA -0.023 4.327 4.350 0.000 0.000 0.267 78 T C 1.650 176.124 174.700 -0.377 0.000 1.059 78 T CA 0.911 62.828 62.100 -0.306 0.000 1.137 78 T CB 0.130 68.778 68.868 -0.366 0.000 0.879 78 T HN 0.042 nan 8.240 nan 0.000 0.467 79 K N 0.914 121.007 120.400 -0.510 0.000 2.166 79 K HA 0.277 4.597 4.320 0.000 0.000 0.201 79 K C 2.079 178.461 176.600 -0.363 0.000 1.052 79 K CA 0.433 56.416 56.287 -0.506 0.000 0.969 79 K CB -0.485 31.576 32.500 -0.731 0.000 0.761 79 K HN 0.308 nan 8.250 nan 0.000 0.459 80 L N -0.081 120.963 121.223 -0.299 0.000 2.291 80 L HA -0.071 4.269 4.340 0.000 0.000 0.214 80 L C 1.065 177.843 176.870 -0.155 0.000 1.120 80 L CA 0.768 55.485 54.840 -0.205 0.000 0.799 80 L CB -0.136 41.834 42.059 -0.148 0.000 0.925 80 L HN 0.397 nan 8.230 nan 0.000 0.446 81 G N -0.273 108.432 108.800 -0.157 0.000 2.484 81 G HA2 -0.300 3.660 3.960 0.000 0.000 0.225 81 G HA3 -0.300 3.660 3.960 0.000 0.000 0.225 81 G C 0.359 175.203 174.900 -0.093 0.000 1.250 81 G CA -0.102 44.926 45.100 -0.120 0.000 0.926 81 G HN 0.074 nan 8.290 nan 0.000 0.581 82 I N 2.298 122.823 120.570 -0.074 0.000 3.083 82 I HA -0.057 4.113 4.170 0.000 0.000 0.273 82 I C 2.701 178.787 176.117 -0.052 0.000 1.297 82 I CA 1.721 62.987 61.300 -0.058 0.000 1.452 82 I CB -0.418 37.553 38.000 -0.048 0.000 1.078 82 I HN 0.521 nan 8.210 nan 0.000 0.484 83 S N 1.131 116.797 115.700 -0.058 0.000 2.371 83 S HA 0.144 4.614 4.470 0.000 0.000 0.221 83 S C 1.394 175.965 174.600 -0.049 0.000 1.036 83 S CA 0.164 58.335 58.200 -0.049 0.000 0.965 83 S CB -0.260 62.910 63.200 -0.050 0.000 0.845 83 S HN 0.288 nan 8.310 nan 0.000 0.475 84 A N 1.563 124.345 122.820 -0.063 0.000 2.437 84 A HA 0.527 4.847 4.320 0.000 0.000 0.303 84 A C 0.182 177.729 177.584 -0.061 0.000 1.324 84 A CA -0.415 51.584 52.037 -0.064 0.000 0.983 84 A CB -0.045 18.906 19.000 -0.082 0.000 1.142 84 A HN 0.445 nan 8.150 nan 0.000 0.541 85 D N 0.747 121.119 120.400 -0.047 0.000 1.791 85 D HA -0.055 4.585 4.640 0.000 0.000 0.548 85 D C 0.014 176.297 176.300 -0.028 0.000 0.912 85 D CA -0.060 53.916 54.000 -0.040 0.000 1.042 85 D CB 0.030 40.808 40.800 -0.036 0.000 1.657 85 D HN 0.567 nan 8.370 nan 0.000 0.524 86 N N 1.664 120.350 118.700 -0.024 0.000 2.295 86 N HA 0.108 4.848 4.740 0.000 0.000 0.221 86 N C 0.109 175.612 175.510 -0.012 0.000 1.129 86 N CA 0.219 53.261 53.050 -0.013 0.000 0.836 86 N CB 1.958 40.439 38.487 -0.010 0.000 1.040 86 N HN 0.050 nan 8.380 nan 0.000 0.494 87 V N 1.192 121.092 119.914 -0.023 0.000 2.432 87 V HA 0.407 4.527 4.120 0.000 0.000 0.275 87 V C 0.512 176.589 176.094 -0.029 0.000 1.043 87 V CA -0.535 61.751 62.300 -0.023 0.000 0.925 87 V CB 1.410 33.212 31.823 -0.034 0.000 0.985 87 V HN 0.037 nan 8.190 nan 0.000 0.466 88 I N 6.743 127.311 120.570 -0.002 0.000 2.555 88 I HA 0.302 4.472 4.170 0.000 0.000 0.275 88 I C -2.144 174.006 176.117 0.055 0.000 1.082 88 I CA -1.821 59.494 61.300 0.024 0.000 1.167 88 I CB 1.831 39.867 38.000 0.060 0.000 1.312 88 I HN 0.475 nan 8.210 nan 0.000 0.493 89 P HA -0.043 nan 4.420 nan 0.000 0.260 89 P C 0.445 177.869 177.300 0.206 0.000 1.172 89 P CA 0.262 63.422 63.100 0.101 0.000 0.760 89 P CB 0.785 32.523 31.700 0.063 0.000 0.773 90 K N 2.046 122.538 120.400 0.154 0.000 2.090 90 K HA -0.201 4.119 4.320 0.000 0.000 0.218 90 K C 1.758 178.461 176.600 0.172 0.000 1.055 90 K CA 2.413 58.784 56.287 0.140 0.000 0.941 90 K CB -1.050 31.517 32.500 0.111 0.000 0.722 90 K HN 0.494 nan 8.250 nan 0.000 0.458 91 T N 0.362 115.045 114.554 0.214 0.000 3.052 91 T HA -0.099 4.251 4.350 0.000 0.000 0.270 91 T C 1.152 175.937 174.700 0.142 0.000 1.147 91 T CA 0.957 63.165 62.100 0.179 0.000 1.089 91 T CB -0.174 68.826 68.868 0.220 0.000 0.875 91 T HN 0.124 nan 8.240 nan 0.000 0.541 92 F N 0.364 120.355 119.950 0.068 0.000 2.656 92 F HA 0.355 4.882 4.527 0.000 0.000 0.291 92 F C 2.073 177.905 175.800 0.052 0.000 1.122 92 F CA 0.230 58.269 58.000 0.064 0.000 1.427 92 F CB 0.344 39.385 39.000 0.067 0.000 1.125 92 F HN -0.017 nan 8.300 nan 0.000 0.583 93 K N -0.374 120.135 120.400 0.182 0.000 2.469 93 K HA 0.427 4.747 4.320 0.000 0.000 0.228 93 K C 0.866 177.510 176.600 0.073 0.000 1.266 93 K CA 0.336 56.695 56.287 0.119 0.000 0.775 93 K CB -0.377 32.195 32.500 0.120 0.000 1.582 93 K HN -0.073 nan 8.250 nan 0.000 0.415 94 A N 1.643 124.505 122.820 0.071 0.000 2.644 94 A HA -0.032 4.288 4.320 0.000 0.000 0.230 94 A C 0.619 178.234 177.584 0.052 0.000 1.080 94 A CA 1.419 53.490 52.037 0.056 0.000 0.773 94 A CB -0.103 18.931 19.000 0.056 0.000 1.007 94 A HN 0.509 nan 8.150 nan 0.000 0.512 95 S N 0.091 115.821 115.700 0.050 0.000 3.029 95 S HA 0.069 4.539 4.470 0.000 0.000 0.244 95 S C 0.706 175.344 174.600 0.062 0.000 0.814 95 S CA 0.248 58.481 58.200 0.056 0.000 1.148 95 S CB -0.779 62.444 63.200 0.040 0.000 1.253 95 S HN 0.811 nan 8.310 nan 0.000 0.555 96 N N 2.249 120.981 118.700 0.054 0.000 1.763 96 N HA -0.206 4.534 4.740 0.000 0.000 0.135 96 N C 0.368 175.900 175.510 0.036 0.000 0.598 96 N CA 2.035 55.106 53.050 0.035 0.000 0.814 96 N CB -0.688 37.809 38.487 0.017 0.000 0.800 96 N HN 0.507 nan 8.380 nan 0.000 1.264 97 V N 1.872 121.818 119.914 0.054 0.000 2.445 97 V HA 0.155 4.275 4.120 0.000 0.000 0.283 97 V C -0.653 175.570 176.094 0.214 0.000 1.014 97 V CA -0.804 61.536 62.300 0.066 0.000 0.852 97 V CB 1.496 33.306 31.823 -0.022 0.000 1.021 97 V HN 0.220 nan 8.190 nan 0.000 0.435 98 N N 5.078 123.892 118.700 0.190 0.000 2.365 98 N HA 0.098 4.838 4.740 0.000 0.000 0.265 98 N C -0.595 175.101 175.510 0.310 0.000 1.288 98 N CA 0.567 53.747 53.050 0.216 0.000 0.869 98 N CB 0.476 39.015 38.487 0.087 0.000 1.071 98 N HN 0.649 nan 8.380 nan 0.000 0.480 99 F N 0.605 120.549 119.950 -0.010 0.000 2.809 99 F HA 0.482 5.009 4.527 0.000 0.000 0.369 99 F C -0.449 175.343 175.800 -0.012 0.000 1.225 99 F CA -1.397 56.597 58.000 -0.010 0.000 1.201 99 F CB -0.388 38.606 39.000 -0.009 0.000 1.527 99 F HN 0.171 nan 8.300 nan 0.000 0.565 100 I N 1.201 121.763 120.570 -0.013 0.000 2.276 100 I HA 0.285 4.455 4.170 0.000 0.000 0.290 100 I C 0.764 176.881 176.117 -0.001 0.000 1.109 100 I CA -0.668 60.590 61.300 -0.070 0.000 1.229 100 I CB 0.698 38.659 38.000 -0.065 0.000 1.452 100 I HN 0.548 nan 8.210 nan 0.000 0.497 101 S N 5.154 120.865 115.700 0.020 0.000 2.558 101 S HA -0.022 4.448 4.470 0.000 0.000 0.293 101 S C 0.130 174.740 174.600 0.016 0.000 1.292 101 S CA 0.022 58.246 58.200 0.040 0.000 1.063 101 S CB 0.343 63.574 63.200 0.052 0.000 0.831 101 S HN 0.651 nan 8.310 nan 0.000 0.499 102 K N 4.075 124.487 120.400 0.020 0.000 2.263 102 K HA 0.144 4.464 4.320 0.000 0.000 0.272 102 K C 0.148 176.754 176.600 0.011 0.000 1.033 102 K CA -0.628 55.665 56.287 0.011 0.000 0.884 102 K CB 0.516 33.023 32.500 0.011 0.000 1.107 102 K HN 0.663 nan 8.250 nan 0.000 0.460 103 E N 2.908 123.112 120.200 0.006 0.000 2.680 103 E HA -0.162 4.188 4.350 0.000 0.000 0.278 103 E C -0.216 176.388 176.600 0.006 0.000 1.018 103 E CA 0.887 57.290 56.400 0.005 0.000 0.991 103 E CB 0.459 30.160 29.700 0.001 0.000 1.006 103 E HN 0.591 nan 8.360 nan 0.000 0.464 104 E N 2.000 122.204 120.200 0.006 0.000 2.636 104 E HA -0.169 4.182 4.350 0.000 0.000 0.278 104 E C 0.152 176.755 176.600 0.004 0.000 1.064 104 E CA 0.688 57.092 56.400 0.006 0.000 1.011 104 E CB 0.235 29.937 29.700 0.004 0.000 1.029 104 E HN 0.361 nan 8.360 nan 0.000 0.463 105 D N 0.000 120.403 120.400 0.004 0.000 6.856 105 D HA 0.000 4.640 4.640 0.000 0.000 0.175 105 D CA 0.000 54.002 54.000 0.003 0.000 0.868 105 D CB 0.000 40.802 40.800 0.003 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683