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 1aya_1_B DATA FIRST_RESID 3 DATA SEQUENCE MRRWFHPNIT GVEAENLLLT RGVDGSFLAR PSKSNPGDFT LSVRRNGAVT DATA SEQUENCE HIKIQNTGDY YDLYGGEKFA TLAELVQYYM EHHGQLKEKN GDVIELKYPL DATA SEQUENCE N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 175.910 176.300 -0.651 0.000 1.140 3 M CA 0.000 54.972 55.300 -0.546 0.000 0.988 3 M CB 0.000 31.966 32.600 -1.057 0.000 1.302 4 R N -0.381 119.466 120.500 -1.089 0.000 3.149 4 R HA 0.888 5.277 4.340 0.081 0.000 0.213 4 R C -0.446 175.218 176.300 -1.061 0.000 1.639 4 R CA -0.818 54.821 56.100 -0.768 0.000 0.930 4 R CB 0.725 30.815 30.300 -0.350 0.000 2.313 4 R HN 0.723 nan 8.270 nan 0.000 0.533 5 R N 1.699 121.760 120.500 -0.730 0.000 2.666 5 R HA 0.205 4.594 4.340 0.081 0.000 0.275 5 R C -0.480 175.691 176.300 -0.214 0.000 1.266 5 R CA -0.061 55.757 56.100 -0.469 0.000 1.401 5 R CB 0.211 30.371 30.300 -0.234 0.000 1.145 5 R HN 0.690 nan 8.270 nan 0.000 0.581 6 W N 0.361 121.693 121.300 0.054 0.000 1.425 6 W HA 0.235 4.952 4.660 0.094 0.000 0.185 6 W C -0.651 176.036 176.519 0.280 0.000 0.771 6 W CA -0.430 56.927 57.345 0.020 0.000 0.826 6 W CB -0.122 29.233 29.460 -0.174 0.000 0.831 6 W HN 0.106 nan 8.180 nan 0.000 0.503 7 F N 4.838 124.717 119.950 -0.118 0.000 2.421 7 F HA 0.422 4.997 4.527 0.080 0.000 0.358 7 F C 0.177 176.013 175.800 0.061 0.000 1.115 7 F CA -0.469 57.542 58.000 0.020 0.000 1.160 7 F CB 0.259 39.028 39.000 -0.385 0.000 1.123 7 F HN -0.083 nan 8.300 nan 0.000 0.508 8 H N 8.325 127.126 119.070 -0.447 0.000 2.645 8 H HA 0.192 4.796 4.556 0.080 0.000 0.257 8 H C -1.802 173.172 175.328 -0.590 0.000 1.269 8 H CA -1.656 54.150 56.048 -0.403 0.000 1.409 8 H CB 0.985 30.655 29.762 -0.154 0.000 1.434 8 H HN 0.467 nan 8.280 nan 0.000 0.505 9 P HA -0.129 nan 4.420 nan 0.000 0.222 9 P C 0.610 177.814 177.300 -0.160 0.000 1.147 9 P CA 1.043 63.841 63.100 -0.503 0.000 0.790 9 P CB 0.606 32.111 31.700 -0.325 0.000 0.780 10 N N -0.827 117.806 118.700 -0.111 0.000 2.250 10 N HA 0.114 4.902 4.740 0.081 0.000 0.190 10 N C 0.813 176.313 175.510 -0.018 0.000 1.116 10 N CA -0.308 52.714 53.050 -0.045 0.000 0.881 10 N CB 0.079 38.542 38.487 -0.039 0.000 1.006 10 N HN 0.223 nan 8.380 nan 0.000 0.491 11 I N 1.504 122.073 120.570 -0.002 0.000 2.634 11 I HA -0.016 4.203 4.170 0.081 0.000 0.284 11 I C 0.087 176.206 176.117 0.003 0.000 1.124 11 I CA 0.238 61.548 61.300 0.016 0.000 1.417 11 I CB 0.691 38.716 38.000 0.043 0.000 1.396 11 I HN -0.013 nan 8.210 nan 0.000 0.571 12 T N 5.429 119.982 114.554 -0.001 0.000 2.847 12 T HA 0.213 4.612 4.350 0.081 0.000 0.279 12 T C 1.202 175.894 174.700 -0.015 0.000 0.984 12 T CA 0.028 62.121 62.100 -0.012 0.000 0.988 12 T CB 1.425 70.284 68.868 -0.015 0.000 1.040 12 T HN 0.834 nan 8.240 nan 0.000 0.528 13 G N 0.086 108.860 108.800 -0.044 0.000 2.422 13 G HA2 -0.144 3.865 3.960 0.081 0.000 0.218 13 G HA3 -0.144 3.865 3.960 0.081 0.000 0.218 13 G C 1.396 176.268 174.900 -0.046 0.000 1.146 13 G CA 0.520 45.567 45.100 -0.088 0.000 0.769 13 G HN 0.531 nan 8.290 nan 0.000 0.547 14 V N 0.126 120.021 119.914 -0.031 0.000 2.951 14 V HA -0.018 4.150 4.120 0.081 0.000 0.255 14 V C 2.464 178.567 176.094 0.016 0.000 1.088 14 V CA 1.505 63.804 62.300 -0.002 0.000 1.109 14 V CB -0.045 31.772 31.823 -0.010 0.000 0.724 14 V HN 0.417 nan 8.190 nan 0.000 0.471 15 E N 0.444 120.649 120.200 0.008 0.000 2.107 15 E HA -0.123 4.275 4.350 0.081 0.000 0.191 15 E C 2.333 178.941 176.600 0.014 0.000 0.982 15 E CA 1.193 57.600 56.400 0.011 0.000 0.809 15 E CB -0.206 29.498 29.700 0.008 0.000 0.756 15 E HN 0.598 nan 8.360 nan 0.000 0.459 16 A N 1.024 123.857 122.820 0.021 0.000 1.897 16 A HA -0.205 4.163 4.320 0.081 0.000 0.215 16 A C 1.885 179.502 177.584 0.054 0.000 1.181 16 A CA 1.275 53.322 52.037 0.017 0.000 0.620 16 A CB -0.343 18.690 19.000 0.055 0.000 0.821 16 A HN 0.139 nan 8.150 nan 0.000 0.443 17 E N -0.164 120.102 120.200 0.109 0.000 2.021 17 E HA -0.245 4.154 4.350 0.081 0.000 0.200 17 E C 2.130 178.760 176.600 0.050 0.000 1.015 17 E CA 1.353 57.815 56.400 0.103 0.000 0.824 17 E CB -0.282 29.492 29.700 0.123 0.000 0.762 17 E HN 0.723 nan 8.360 nan 0.000 0.454 18 N N 0.794 119.516 118.700 0.038 0.000 2.061 18 N HA -0.217 4.572 4.740 0.081 0.000 0.193 18 N C 2.103 177.624 175.510 0.018 0.000 1.030 18 N CA 1.174 54.239 53.050 0.024 0.000 0.856 18 N CB -0.112 38.386 38.487 0.019 0.000 1.023 18 N HN 0.084 nan 8.380 nan 0.000 0.424 19 L N 1.418 122.649 121.223 0.013 0.000 2.083 19 L HA -0.037 4.352 4.340 0.081 0.000 0.209 19 L C 2.227 179.100 176.870 0.005 0.000 1.083 19 L CA 1.279 56.123 54.840 0.007 0.000 0.752 19 L CB -0.637 41.419 42.059 -0.005 0.000 0.899 19 L HN 0.232 nan 8.230 nan 0.000 0.433 20 L N -1.556 119.670 121.223 0.005 0.000 2.179 20 L HA -0.132 4.256 4.340 0.081 0.000 0.208 20 L C 2.328 179.208 176.870 0.018 0.000 1.096 20 L CA 0.786 55.633 54.840 0.011 0.000 0.779 20 L CB -0.332 41.736 42.059 0.014 0.000 0.922 20 L HN 0.248 nan 8.230 nan 0.000 0.443 21 L N -1.400 119.834 121.223 0.018 0.000 2.240 21 L HA -0.082 4.307 4.340 0.081 0.000 0.211 21 L C 2.359 179.237 176.870 0.014 0.000 1.106 21 L CA 0.761 55.612 54.840 0.018 0.000 0.793 21 L CB -0.504 41.567 42.059 0.019 0.000 0.927 21 L HN 0.200 nan 8.230 nan 0.000 0.446 22 T N -0.961 113.600 114.554 0.012 0.000 2.755 22 T HA -0.103 4.295 4.350 0.081 0.000 0.251 22 T C 2.056 176.760 174.700 0.006 0.000 1.044 22 T CA 1.011 63.116 62.100 0.009 0.000 1.154 22 T CB 0.087 68.961 68.868 0.010 0.000 0.866 22 T HN 0.172 nan 8.240 nan 0.000 0.416 23 R N 0.356 120.860 120.500 0.007 0.000 2.128 23 R HA 0.229 4.618 4.340 0.081 0.000 0.211 23 R C 1.345 177.645 176.300 0.000 0.000 1.067 23 R CA 0.193 56.295 56.100 0.003 0.000 1.010 23 R CB -0.256 30.049 30.300 0.008 0.000 0.922 23 R HN 0.361 nan 8.270 nan 0.000 0.457 24 G N 0.633 109.438 108.800 0.009 0.000 2.699 24 G HA2 0.296 4.305 3.960 0.081 0.000 0.246 24 G HA3 0.296 4.305 3.960 0.081 0.000 0.246 24 G C -0.217 174.694 174.900 0.018 0.000 1.219 24 G CA 0.051 45.163 45.100 0.019 0.000 0.866 24 G HN 0.170 nan 8.290 nan 0.000 0.572 25 V N -1.828 118.108 119.914 0.036 0.000 3.158 25 V HA 0.638 4.806 4.120 0.081 0.000 0.311 25 V C -0.440 175.719 176.094 0.108 0.000 1.181 25 V CA -1.289 61.034 62.300 0.038 0.000 1.054 25 V CB 1.745 33.551 31.823 -0.029 0.000 1.085 25 V HN 0.587 nan 8.190 nan 0.000 0.446 26 D N 0.467 120.936 120.400 0.115 0.000 2.425 26 D HA 0.513 5.201 4.640 0.081 0.000 0.247 26 D C 1.116 177.562 176.300 0.243 0.000 1.147 26 D CA 2.340 56.421 54.000 0.136 0.000 0.879 26 D CB 0.961 41.820 40.800 0.098 0.000 1.179 26 D HN 1.434 nan 8.370 nan 0.000 0.456 27 G N 1.748 110.665 108.800 0.195 0.000 2.232 27 G HA2 -0.263 3.746 3.960 0.081 0.000 0.226 27 G HA3 -0.263 3.746 3.960 0.081 0.000 0.226 27 G C 0.471 175.553 174.900 0.303 0.000 0.996 27 G CA 0.044 45.248 45.100 0.174 0.000 0.626 27 G HN 0.565 nan 8.290 nan 0.000 0.509 28 S N 1.135 117.055 115.700 0.366 0.000 2.549 28 S HA 0.594 5.113 4.470 0.081 0.000 0.286 28 S C -0.087 174.682 174.600 0.280 0.000 1.314 28 S CA 0.731 59.112 58.200 0.301 0.000 1.062 28 S CB 0.294 63.591 63.200 0.162 0.000 0.865 28 S HN 1.285 nan 8.310 nan 0.000 0.498 29 F N 1.087 121.096 119.950 0.098 0.000 2.692 29 F HA 0.884 5.466 4.527 0.090 0.000 0.320 29 F C -1.435 174.428 175.800 0.106 0.000 1.123 29 F CA -1.612 56.422 58.000 0.058 0.000 0.961 29 F CB 0.768 39.778 39.000 0.017 0.000 1.383 29 F HN 0.417 nan 8.300 nan 0.000 0.483 30 L N -0.376 120.941 121.223 0.157 0.000 2.720 30 L HA 1.012 5.401 4.340 0.081 0.000 0.261 30 L C -1.375 175.722 176.870 0.378 0.000 1.046 30 L CA -1.411 53.513 54.840 0.141 0.000 0.886 30 L CB 1.310 43.302 42.059 -0.111 0.000 1.493 30 L HN 1.173 nan 8.230 nan 0.000 0.407 31 A N 0.654 123.792 122.820 0.530 0.000 2.350 31 A HA 1.026 5.394 4.320 0.081 0.000 0.324 31 A C -0.672 177.230 177.584 0.530 0.000 1.118 31 A CA -0.597 51.785 52.037 0.575 0.000 0.783 31 A CB 1.288 20.738 19.000 0.750 0.000 1.236 31 A HN 0.965 nan 8.150 nan 0.000 0.457 32 R N 1.038 121.830 120.500 0.486 0.000 2.707 32 R HA 0.663 5.052 4.340 0.081 0.000 0.272 32 R C -3.354 173.215 176.300 0.449 0.000 1.011 32 R CA -1.925 54.371 56.100 0.327 0.000 0.893 32 R CB 0.964 31.360 30.300 0.160 0.000 1.233 32 R HN 0.331 nan 8.270 nan 0.000 0.464 33 P HA -0.037 nan 4.420 nan 0.000 0.268 33 P C -0.499 176.765 177.300 -0.060 0.000 1.208 33 P CA -0.145 62.927 63.100 -0.047 0.000 0.777 33 P CB 0.840 32.512 31.700 -0.046 0.000 0.875 34 S N 1.099 116.703 115.700 -0.160 0.000 2.565 34 S HA 0.446 4.965 4.470 0.081 0.000 0.274 34 S C 1.259 175.819 174.600 -0.068 0.000 1.309 34 S CA 0.037 58.197 58.200 -0.067 0.000 1.043 34 S CB 0.270 63.438 63.200 -0.053 0.000 0.939 34 S HN 0.407 nan 8.310 nan 0.000 0.504 35 K N 2.747 123.119 120.400 -0.046 0.000 2.078 35 K HA 0.112 4.480 4.320 0.081 0.000 0.203 35 K C 2.325 178.901 176.600 -0.041 0.000 1.043 35 K CA 1.507 57.767 56.287 -0.044 0.000 0.960 35 K CB -1.456 31.017 32.500 -0.044 0.000 0.761 35 K HN 0.717 nan 8.250 nan 0.000 0.448 36 S N 0.959 116.636 115.700 -0.039 0.000 2.399 36 S HA -0.086 4.433 4.470 0.081 0.000 0.231 36 S C 0.966 175.548 174.600 -0.031 0.000 1.022 36 S CA 1.221 59.400 58.200 -0.035 0.000 0.983 36 S CB -0.072 63.106 63.200 -0.037 0.000 0.803 36 S HN 0.604 nan 8.310 nan 0.000 0.480 37 N N 0.954 119.636 118.700 -0.029 0.000 2.726 37 N HA 0.345 5.133 4.740 0.081 0.000 0.253 37 N C -3.356 172.131 175.510 -0.039 0.000 1.530 37 N CA -1.933 51.105 53.050 -0.021 0.000 0.772 37 N CB 0.785 39.274 38.487 0.002 0.000 1.220 37 N HN -0.046 nan 8.380 nan 0.000 0.508 38 P HA 0.195 nan 4.420 nan 0.000 0.261 38 P C 0.812 178.059 177.300 -0.088 0.000 1.183 38 P CA 0.783 63.838 63.100 -0.075 0.000 0.761 38 P CB 0.784 32.453 31.700 -0.052 0.000 0.785 39 G N 2.461 111.169 108.800 -0.153 0.000 2.909 39 G HA2 -0.145 3.863 3.960 0.081 0.000 0.198 39 G HA3 -0.145 3.863 3.960 0.081 0.000 0.198 39 G C 0.012 174.784 174.900 -0.213 0.000 1.124 39 G CA -0.408 44.609 45.100 -0.140 0.000 0.796 39 G HN 0.476 nan 8.290 nan 0.000 0.489 40 D N 0.402 120.707 120.400 -0.160 0.000 2.384 40 D HA 0.658 5.347 4.640 0.081 0.000 0.244 40 D C 0.104 176.177 176.300 -0.378 0.000 1.251 40 D CA 0.327 54.273 54.000 -0.090 0.000 0.961 40 D CB 0.519 41.365 40.800 0.076 0.000 1.116 40 D HN 0.134 nan 8.370 nan 0.000 0.484 41 F N -1.056 119.015 119.950 0.203 0.000 2.661 41 F HA 0.513 5.084 4.527 0.073 0.000 0.347 41 F C 0.475 176.393 175.800 0.196 0.000 1.086 41 F CA -0.444 57.697 58.000 0.235 0.000 1.016 41 F CB 1.833 41.016 39.000 0.304 0.000 1.368 41 F HN -0.036 nan 8.300 nan 0.000 0.505 42 T N 1.411 116.208 114.554 0.405 0.000 2.923 42 T HA 0.531 4.930 4.350 0.081 0.000 0.311 42 T C -1.299 173.572 174.700 0.284 0.000 1.183 42 T CA -0.659 61.609 62.100 0.279 0.000 1.020 42 T CB 1.681 70.672 68.868 0.206 0.000 1.165 42 T HN 0.307 nan 8.240 nan 0.000 0.482 43 L N 2.108 123.456 121.223 0.209 0.000 2.282 43 L HA 0.616 5.005 4.340 0.081 0.000 0.288 43 L C -0.009 176.967 176.870 0.177 0.000 1.033 43 L CA -0.539 54.413 54.840 0.187 0.000 0.807 43 L CB 1.578 43.672 42.059 0.059 0.000 1.209 43 L HN 0.584 nan 8.230 nan 0.000 0.423 44 S N 2.480 118.297 115.700 0.193 0.000 2.454 44 S HA 0.694 5.212 4.470 0.081 0.000 0.306 44 S C -0.513 174.137 174.600 0.082 0.000 1.100 44 S CA -0.619 57.638 58.200 0.094 0.000 1.087 44 S CB 1.916 65.220 63.200 0.173 0.000 1.019 44 S HN 0.269 nan 8.310 nan 0.000 0.480 45 V N 3.280 123.186 119.914 -0.014 0.000 2.577 45 V HA 0.477 4.646 4.120 0.081 0.000 0.303 45 V C 0.025 176.122 176.094 0.004 0.000 1.042 45 V CA -0.895 61.438 62.300 0.056 0.000 0.872 45 V CB 1.678 33.512 31.823 0.018 0.000 0.998 45 V HN 0.785 nan 8.190 nan 0.000 0.423 46 R N 5.143 125.674 120.500 0.050 0.000 2.267 46 R HA 0.596 4.985 4.340 0.081 0.000 0.319 46 R C -0.439 175.884 176.300 0.040 0.000 1.067 46 R CA -0.230 55.889 56.100 0.033 0.000 0.936 46 R CB 0.552 30.884 30.300 0.054 0.000 1.006 46 R HN 0.958 nan 8.270 nan 0.000 0.452 47 R N 2.841 123.350 120.500 0.015 0.000 2.604 47 R HA 0.238 4.627 4.340 0.081 0.000 0.261 47 R C -0.540 175.763 176.300 0.006 0.000 1.080 47 R CA -0.978 55.130 56.100 0.014 0.000 0.917 47 R CB 0.602 30.901 30.300 -0.001 0.000 1.252 47 R HN 0.574 nan 8.270 nan 0.000 0.456 48 N N 0.223 118.929 118.700 0.011 0.000 2.741 48 N HA -0.188 4.600 4.740 0.081 0.000 0.251 48 N C 0.694 176.211 175.510 0.010 0.000 1.112 48 N CA 1.840 54.895 53.050 0.009 0.000 0.750 48 N CB -1.224 37.264 38.487 0.003 0.000 1.119 48 N HN 1.280 nan 8.380 nan 0.000 0.561 49 G N -1.642 107.167 108.800 0.015 0.000 2.225 49 G HA2 0.077 4.086 3.960 0.081 0.000 0.267 49 G HA3 0.077 4.086 3.960 0.081 0.000 0.267 49 G C 0.203 175.109 174.900 0.011 0.000 1.024 49 G CA 1.127 46.236 45.100 0.015 0.000 0.784 49 G HN 1.358 nan 8.290 nan 0.000 0.507 50 A N -2.017 120.806 122.820 0.005 0.000 2.567 50 A HA 0.937 5.306 4.320 0.081 0.000 0.289 50 A C -0.822 176.748 177.584 -0.023 0.000 1.177 50 A CA -0.093 51.942 52.037 -0.003 0.000 0.694 50 A CB 1.772 20.770 19.000 -0.003 0.000 1.292 50 A HN 1.326 nan 8.150 nan 0.000 0.425 51 V N 0.614 120.495 119.914 -0.055 0.000 2.588 51 V HA 0.629 4.797 4.120 0.081 0.000 0.304 51 V C -0.287 175.651 176.094 -0.259 0.000 1.042 51 V CA -0.338 61.875 62.300 -0.146 0.000 0.877 51 V CB 1.892 33.628 31.823 -0.146 0.000 0.996 51 V HN 0.924 nan 8.190 nan 0.000 0.425 52 T N 4.001 118.381 114.554 -0.290 0.000 2.824 52 T HA 0.525 4.923 4.350 0.081 0.000 0.280 52 T C -0.714 173.744 174.700 -0.403 0.000 0.995 52 T CA -0.398 61.551 62.100 -0.252 0.000 1.009 52 T CB 0.519 69.323 68.868 -0.107 0.000 0.955 52 T HN 0.602 nan 8.240 nan 0.000 0.452 53 H N 2.904 121.989 119.070 0.025 0.000 2.587 53 H HA 0.460 5.062 4.556 0.078 0.000 0.325 53 H C -0.444 174.901 175.328 0.030 0.000 1.012 53 H CA -0.430 55.639 56.048 0.035 0.000 1.213 53 H CB 1.014 30.796 29.762 0.032 0.000 1.431 53 H HN 0.437 nan 8.280 nan 0.000 0.492 54 I N 3.220 123.863 120.570 0.122 0.000 2.404 54 I HA 0.181 4.399 4.170 0.081 0.000 0.293 54 I C 0.288 176.479 176.117 0.123 0.000 0.992 54 I CA -0.876 60.472 61.300 0.079 0.000 1.149 54 I CB 1.637 39.640 38.000 0.005 0.000 1.315 54 I HN 0.166 nan 8.210 nan 0.000 0.446 55 K N 6.633 127.119 120.400 0.143 0.000 2.298 55 K HA 0.483 4.851 4.320 0.081 0.000 0.280 55 K C -0.578 176.196 176.600 0.289 0.000 1.032 55 K CA -0.248 56.169 56.287 0.217 0.000 0.958 55 K CB 1.433 34.060 32.500 0.211 0.000 0.978 55 K HN 0.518 nan 8.250 nan 0.000 0.472 56 I N 2.962 123.712 120.570 0.299 0.000 2.354 56 I HA 0.092 4.311 4.170 0.081 0.000 0.286 56 I C 0.451 176.704 176.117 0.226 0.000 1.007 56 I CA -0.595 60.867 61.300 0.269 0.000 1.167 56 I CB 1.491 39.693 38.000 0.338 0.000 1.320 56 I HN 0.442 nan 8.210 nan 0.000 0.458 57 Q N 5.427 125.169 119.800 -0.097 0.000 2.297 57 Q HA 0.054 4.443 4.340 0.081 0.000 0.267 57 Q C -0.377 175.492 176.000 -0.218 0.000 1.006 57 Q CA 0.000 55.578 55.803 -0.375 0.000 0.896 57 Q CB 0.677 28.783 28.738 -1.053 0.000 1.186 57 Q HN 0.549 nan 8.270 nan 0.000 0.392 58 N N 2.271 120.832 118.700 -0.231 0.000 2.621 58 N HA 0.083 4.872 4.740 0.081 0.000 0.237 58 N C 0.187 175.434 175.510 -0.439 0.000 0.997 58 N CA -0.219 52.527 53.050 -0.507 0.000 0.918 58 N CB 1.200 39.483 38.487 -0.339 0.000 1.122 58 N HN 0.647 nan 8.380 nan 0.000 0.510 59 T N 0.138 114.339 114.554 -0.587 0.000 3.072 59 T HA 0.185 4.584 4.350 0.081 0.000 0.266 59 T C 1.343 175.844 174.700 -0.331 0.000 1.127 59 T CA 0.919 62.720 62.100 -0.498 0.000 1.107 59 T CB -0.216 68.165 68.868 -0.811 0.000 0.910 59 T HN 0.643 nan 8.240 nan 0.000 0.513 60 G N 0.948 109.558 108.800 -0.316 0.000 2.308 60 G HA2 -0.234 3.775 3.960 0.081 0.000 0.221 60 G HA3 -0.234 3.775 3.960 0.081 0.000 0.221 60 G C 0.722 175.546 174.900 -0.127 0.000 1.032 60 G CA 0.371 45.367 45.100 -0.173 0.000 0.623 60 G HN 0.535 nan 8.290 nan 0.000 0.506 61 D N -0.885 119.416 120.400 -0.165 0.000 2.431 61 D HA 0.310 4.998 4.640 0.081 0.000 0.227 61 D C 0.880 177.232 176.300 0.087 0.000 1.030 61 D CA 1.544 55.535 54.000 -0.014 0.000 0.897 61 D CB 0.482 41.316 40.800 0.057 0.000 1.058 61 D HN 0.722 nan 8.370 nan 0.000 0.500 62 Y N -1.794 118.466 120.300 -0.066 0.000 2.725 62 Y HA 0.583 5.168 4.550 0.058 0.000 0.333 62 Y C -1.837 174.016 175.900 -0.078 0.000 1.242 62 Y CA -1.639 56.480 58.100 0.032 0.000 1.059 62 Y CB 0.459 38.943 38.460 0.040 0.000 1.306 62 Y HN -0.326 nan 8.280 nan 0.000 0.454 63 Y N 1.116 121.626 120.300 0.351 0.000 2.485 63 Y HA 0.660 5.249 4.550 0.064 0.000 0.345 63 Y C -0.686 175.467 175.900 0.421 0.000 0.998 63 Y CA -0.657 57.596 58.100 0.256 0.000 1.059 63 Y CB 2.005 40.569 38.460 0.174 0.000 1.234 63 Y HN 0.812 nan 8.280 nan 0.000 0.461 64 D N -0.474 120.168 120.400 0.403 0.000 2.769 64 D HA 0.149 4.838 4.640 0.081 0.000 0.309 64 D C -1.613 174.782 176.300 0.158 0.000 1.315 64 D CA -0.678 53.534 54.000 0.353 0.000 0.780 64 D CB 0.641 41.611 40.800 0.283 0.000 1.312 64 D HN 0.447 nan 8.370 nan 0.000 0.437 65 L N 0.515 121.819 121.223 0.134 0.000 2.923 65 L HA 0.306 4.694 4.340 0.081 0.000 0.231 65 L C -0.340 176.651 176.870 0.201 0.000 1.300 65 L CA -0.709 54.192 54.840 0.101 0.000 1.184 65 L CB -1.132 40.907 42.059 -0.033 0.000 1.511 65 L HN 0.415 nan 8.230 nan 0.000 0.448 66 Y N 0.085 120.446 120.300 0.102 0.000 3.108 66 Y HA -0.197 4.403 4.550 0.085 0.000 0.208 66 Y C 1.104 177.052 175.900 0.080 0.000 1.245 66 Y CA 1.125 59.277 58.100 0.086 0.000 1.171 66 Y CB -1.250 37.243 38.460 0.054 0.000 1.331 66 Y HN 0.665 nan 8.280 nan 0.000 0.534 67 G N -2.156 106.728 108.800 0.140 0.000 2.351 67 G HA2 0.566 4.575 3.960 0.081 0.000 0.353 67 G HA3 0.566 4.575 3.960 0.081 0.000 0.353 67 G C -0.039 174.917 174.900 0.094 0.000 1.358 67 G CA 0.135 45.297 45.100 0.104 0.000 0.995 67 G HN 1.587 nan 8.290 nan 0.000 0.611 68 G N -0.585 108.246 108.800 0.051 0.000 2.681 68 G HA2 0.322 4.330 3.960 0.081 0.000 0.220 68 G HA3 0.322 4.330 3.960 0.081 0.000 0.220 68 G C 0.120 174.979 174.900 -0.069 0.000 1.353 68 G CA 1.135 46.260 45.100 0.041 0.000 0.872 68 G HN 2.061 nan 8.290 nan 0.000 0.557 69 E N 0.548 120.645 120.200 -0.171 0.000 2.452 69 E HA 0.437 4.835 4.350 0.081 0.000 0.261 69 E C 0.540 176.767 176.600 -0.621 0.000 0.987 69 E CA 0.618 56.708 56.400 -0.517 0.000 0.926 69 E CB 0.276 29.445 29.700 -0.886 0.000 0.934 69 E HN 0.516 nan 8.360 nan 0.000 0.452 70 K N 2.974 122.919 120.400 -0.759 0.000 2.118 70 K HA 0.512 4.880 4.320 0.081 0.000 0.254 70 K C -0.990 175.151 176.600 -0.764 0.000 0.961 70 K CA -0.635 55.311 56.287 -0.570 0.000 0.876 70 K CB 1.049 33.110 32.500 -0.733 0.000 1.077 70 K HN 0.339 nan 8.250 nan 0.000 0.440 71 F N -0.564 119.423 119.950 0.062 0.000 2.601 71 F HA 0.331 4.882 4.527 0.041 0.000 0.309 71 F C 0.808 176.726 175.800 0.197 0.000 1.089 71 F CA -1.051 56.996 58.000 0.078 0.000 0.940 71 F CB 1.626 40.658 39.000 0.053 0.000 1.273 71 F HN 0.597 nan 8.300 nan 0.000 0.450 72 A N 0.544 123.551 122.820 0.311 0.000 2.019 72 A HA 0.163 4.531 4.320 0.081 0.000 0.219 72 A C 0.734 178.491 177.584 0.289 0.000 1.164 72 A CA 1.567 53.765 52.037 0.268 0.000 0.644 72 A CB -0.361 18.734 19.000 0.157 0.000 0.805 72 A HN 0.671 nan 8.150 nan 0.000 0.449 73 T N -1.808 112.815 114.554 0.115 0.000 2.883 73 T HA 0.392 4.791 4.350 0.081 0.000 0.301 73 T C 0.710 175.031 174.700 -0.631 0.000 1.158 73 T CA -0.640 61.318 62.100 -0.238 0.000 1.007 73 T CB 1.528 70.339 68.868 -0.094 0.000 1.186 73 T HN 0.085 nan 8.240 nan 0.000 0.499 74 L N 1.556 122.132 121.223 -1.079 0.000 2.109 74 L HA 0.050 4.438 4.340 0.081 0.000 0.207 74 L C 2.577 179.195 176.870 -0.421 0.000 1.086 74 L CA 1.657 55.954 54.840 -0.906 0.000 0.760 74 L CB -0.632 40.807 42.059 -1.034 0.000 0.910 74 L HN 0.894 nan 8.230 nan 0.000 0.437 75 A N 0.015 122.719 122.820 -0.193 0.000 1.908 75 A HA -0.265 4.103 4.320 0.081 0.000 0.218 75 A C 1.967 179.496 177.584 -0.093 0.000 1.181 75 A CA 1.860 53.927 52.037 0.050 0.000 0.627 75 A CB -0.526 18.538 19.000 0.107 0.000 0.818 75 A HN 0.566 nan 8.150 nan 0.000 0.445 76 E N -0.546 119.582 120.200 -0.121 0.000 2.204 76 E HA -0.166 4.233 4.350 0.081 0.000 0.195 76 E C 1.919 178.276 176.600 -0.404 0.000 0.990 76 E CA 0.845 57.197 56.400 -0.080 0.000 0.821 76 E CB -0.204 29.568 29.700 0.121 0.000 0.750 76 E HN 0.532 nan 8.360 nan 0.000 0.477 77 L N 0.860 121.645 121.223 -0.729 0.000 1.988 77 L HA -0.110 4.279 4.340 0.081 0.000 0.207 77 L C 2.225 178.775 176.870 -0.534 0.000 1.071 77 L CA 1.579 55.725 54.840 -1.157 0.000 0.744 77 L CB -0.846 40.813 42.059 -0.666 0.000 0.893 77 L HN 0.001 nan 8.230 nan 0.000 0.433 78 V N -0.061 119.567 119.914 -0.477 0.000 2.427 78 V HA -0.251 3.917 4.120 0.081 0.000 0.248 78 V C 2.863 178.775 176.094 -0.304 0.000 1.051 78 V CA 1.592 63.603 62.300 -0.482 0.000 1.048 78 V CB -0.608 30.601 31.823 -1.024 0.000 0.666 78 V HN 0.530 nan 8.190 nan 0.000 0.456 79 Q N -1.344 118.325 119.800 -0.218 0.000 2.084 79 Q HA -0.255 4.133 4.340 0.081 0.000 0.202 79 Q C 2.094 178.068 176.000 -0.044 0.000 0.978 79 Q CA 2.237 57.990 55.803 -0.083 0.000 0.844 79 Q CB -0.648 28.085 28.738 -0.008 0.000 0.898 79 Q HN 0.912 nan 8.270 nan 0.000 0.426 80 Y N -0.397 119.807 120.300 -0.160 0.000 2.089 80 Y HA -0.225 4.406 4.550 0.135 0.000 0.282 80 Y C 1.868 177.694 175.900 -0.123 0.000 1.139 80 Y CA 2.038 60.098 58.100 -0.066 0.000 1.123 80 Y CB -0.654 37.794 38.460 -0.020 0.000 0.980 80 Y HN 0.365 nan 8.280 nan 0.000 0.493 81 Y N -0.355 120.048 120.300 0.171 0.000 2.403 81 Y HA -0.244 4.305 4.550 -0.001 0.000 0.291 81 Y C 2.494 178.294 175.900 -0.167 0.000 1.143 81 Y CA 1.501 59.618 58.100 0.028 0.000 1.257 81 Y CB -0.475 37.941 38.460 -0.074 0.000 0.984 81 Y HN 0.242 nan 8.280 nan 0.000 0.550 82 M N -1.231 118.307 119.600 -0.103 0.000 2.334 82 M HA -0.134 4.394 4.480 0.081 0.000 0.266 82 M C 1.795 177.997 176.300 -0.163 0.000 1.082 82 M CA 1.307 56.517 55.300 -0.150 0.000 1.141 82 M CB 0.012 32.551 32.600 -0.102 0.000 1.380 82 M HN 0.109 nan 8.290 nan 0.000 0.440 83 E N -0.335 119.729 120.200 -0.226 0.000 2.051 83 E HA -0.056 4.342 4.350 0.081 0.000 0.189 83 E C -0.068 176.216 176.600 -0.527 0.000 0.979 83 E CA 0.999 57.172 56.400 -0.379 0.000 0.803 83 E CB 0.176 29.588 29.700 -0.480 0.000 0.761 83 E HN 0.442 nan 8.360 nan 0.000 0.451 84 H N -0.855 117.975 119.070 -0.400 0.000 2.685 84 H HA 0.331 4.942 4.556 0.091 0.000 0.286 84 H C -0.190 175.018 175.328 -0.200 0.000 1.102 84 H CA 0.175 56.010 56.048 -0.356 0.000 1.254 84 H CB -0.089 29.327 29.762 -0.578 0.000 1.397 84 H HN 0.312 nan 8.280 nan 0.000 0.473 85 H N 1.441 120.457 119.070 -0.091 0.000 2.764 85 H HA 0.440 5.045 4.556 0.081 0.000 0.341 85 H C 1.474 176.800 175.328 -0.005 0.000 1.072 85 H CA -0.592 55.423 56.048 -0.055 0.000 1.444 85 H CB 0.265 29.980 29.762 -0.080 0.000 1.458 85 H HN 1.065 nan 8.280 nan 0.000 0.572 86 G N 1.213 110.023 108.800 0.016 0.000 2.149 86 G HA2 -0.224 3.785 3.960 0.081 0.000 0.235 86 G HA3 -0.224 3.785 3.960 0.081 0.000 0.235 86 G C 0.952 175.896 174.900 0.073 0.000 1.018 86 G CA 0.507 45.627 45.100 0.032 0.000 0.728 86 G HN 0.706 nan 8.290 nan 0.000 0.508 87 Q N -0.951 118.928 119.800 0.133 0.000 2.339 87 Q HA 0.258 4.647 4.340 0.081 0.000 0.205 87 Q C 1.570 177.705 176.000 0.225 0.000 0.925 87 Q CA 0.470 56.399 55.803 0.211 0.000 0.898 87 Q CB 0.371 29.307 28.738 0.330 0.000 1.013 87 Q HN 0.647 nan 8.270 nan 0.000 0.504 88 L N 1.922 123.249 121.223 0.174 0.000 2.265 88 L HA 0.246 4.635 4.340 0.081 0.000 0.288 88 L C -0.306 176.589 176.870 0.042 0.000 1.058 88 L CA 0.050 54.940 54.840 0.083 0.000 0.809 88 L CB 0.787 42.847 42.059 0.002 0.000 1.179 88 L HN -0.212 nan 8.230 nan 0.000 0.429 89 K N 2.871 123.294 120.400 0.039 0.000 2.422 89 K HA 0.420 4.789 4.320 0.081 0.000 0.251 89 K C -0.833 175.777 176.600 0.016 0.000 0.933 89 K CA -0.771 55.531 56.287 0.025 0.000 0.798 89 K CB 2.581 35.101 32.500 0.033 0.000 1.238 89 K HN 0.434 nan 8.250 nan 0.000 0.428 90 E N 1.058 121.263 120.200 0.009 0.000 2.376 90 E HA 0.068 4.467 4.350 0.081 0.000 0.254 90 E C 1.267 177.874 176.600 0.012 0.000 1.213 90 E CA 0.019 56.423 56.400 0.007 0.000 0.945 90 E CB 0.555 30.257 29.700 0.003 0.000 1.057 90 E HN 0.624 nan 8.360 nan 0.000 0.479 91 K N 1.239 121.645 120.400 0.010 0.000 2.097 91 K HA -0.195 4.174 4.320 0.081 0.000 0.206 91 K C 1.346 177.951 176.600 0.010 0.000 1.049 91 K CA 2.208 58.502 56.287 0.011 0.000 0.933 91 K CB -1.162 31.343 32.500 0.009 0.000 0.717 91 K HN 0.618 nan 8.250 nan 0.000 0.442 92 N N -1.295 117.410 118.700 0.008 0.000 2.550 92 N HA 0.152 4.940 4.740 0.081 0.000 0.186 92 N C 1.369 176.884 175.510 0.008 0.000 1.110 92 N CA 1.292 54.346 53.050 0.007 0.000 0.912 92 N CB 0.301 38.792 38.487 0.006 0.000 0.968 92 N HN 0.734 nan 8.380 nan 0.000 0.448 93 G N -0.855 107.951 108.800 0.009 0.000 2.238 93 G HA2 -0.227 3.782 3.960 0.081 0.000 0.217 93 G HA3 -0.227 3.782 3.960 0.081 0.000 0.217 93 G C -0.797 174.108 174.900 0.009 0.000 0.996 93 G CA -0.016 45.090 45.100 0.010 0.000 0.632 93 G HN 0.407 nan 8.290 nan 0.000 0.503 94 D N 1.517 121.921 120.400 0.006 0.000 2.417 94 D HA 0.370 5.059 4.640 0.081 0.000 0.250 94 D C 0.918 177.219 176.300 0.002 0.000 1.166 94 D CA 0.076 54.078 54.000 0.003 0.000 0.881 94 D CB 1.847 42.647 40.800 0.001 0.000 1.164 94 D HN 0.180 nan 8.370 nan 0.000 0.467 95 V N 3.673 123.588 119.914 0.001 0.000 2.655 95 V HA 0.072 4.241 4.120 0.081 0.000 0.300 95 V C 0.833 176.919 176.094 -0.013 0.000 1.044 95 V CA -0.097 62.203 62.300 -0.001 0.000 1.095 95 V CB 0.562 32.385 31.823 -0.000 0.000 0.952 95 V HN 0.337 nan 8.190 nan 0.000 0.485 96 I N 3.930 124.488 120.570 -0.021 0.000 2.412 96 I HA 0.492 4.710 4.170 0.081 0.000 0.296 96 I C -0.301 175.780 176.117 -0.060 0.000 0.987 96 I CA -0.443 60.831 61.300 -0.044 0.000 1.180 96 I CB 1.829 39.795 38.000 -0.056 0.000 1.340 96 I HN 0.526 nan 8.210 nan 0.000 0.455 97 E N 5.529 125.680 120.200 -0.081 0.000 2.224 97 E HA 0.426 4.824 4.350 0.081 0.000 0.265 97 E C -1.451 175.036 176.600 -0.189 0.000 0.878 97 E CA -0.704 55.626 56.400 -0.115 0.000 0.759 97 E CB 1.509 31.154 29.700 -0.092 0.000 1.164 97 E HN 0.294 nan 8.360 nan 0.000 0.414 98 L N 4.980 126.005 121.223 -0.329 0.000 2.375 98 L HA 0.289 4.678 4.340 0.081 0.000 0.276 98 L C 0.992 177.651 176.870 -0.352 0.000 1.162 98 L CA 0.121 54.542 54.840 -0.699 0.000 0.991 98 L CB 0.472 41.771 42.059 -1.268 0.000 1.315 98 L HN 0.463 nan 8.230 nan 0.000 0.431 99 K N 2.440 122.781 120.400 -0.098 0.000 2.121 99 K HA 0.118 4.487 4.320 0.081 0.000 0.203 99 K C -0.430 176.093 176.600 -0.129 0.000 1.041 99 K CA 1.204 57.334 56.287 -0.262 0.000 0.969 99 K CB 0.266 32.396 32.500 -0.616 0.000 0.799 99 K HN 0.249 nan 8.250 nan 0.000 0.456 100 Y N 1.398 121.914 120.300 0.360 0.000 2.447 100 Y HA 0.383 4.983 4.550 0.084 0.000 0.325 100 Y C -2.364 173.520 175.900 -0.025 0.000 0.976 100 Y CA -3.627 54.583 58.100 0.182 0.000 1.280 100 Y CB 1.128 39.646 38.460 0.096 0.000 1.104 100 Y HN 0.013 nan 8.280 nan 0.000 0.486 101 P HA -0.084 nan 4.420 nan 0.000 0.258 101 P C -0.494 176.714 177.300 -0.154 0.000 1.172 101 P CA 0.300 63.136 63.100 -0.439 0.000 0.762 101 P CB 0.581 32.313 31.700 0.054 0.000 0.764 102 L N 4.774 125.903 121.223 -0.155 0.000 2.282 102 L HA 0.370 4.759 4.340 0.081 0.000 0.288 102 L C 0.418 177.373 176.870 0.142 0.000 1.033 102 L CA -0.465 54.379 54.840 0.007 0.000 0.807 102 L CB 0.527 42.582 42.059 -0.007 0.000 1.209 102 L HN 0.286 nan 8.230 nan 0.000 0.423 103 N N 0.000 118.755 118.700 0.091 0.000 1.763 103 N HA 0.000 4.789 4.740 0.081 0.000 0.220 103 N CA 0.000 53.059 53.050 0.016 0.000 0.885 103 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667