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 3ofd_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.360 177.584 -0.373 0.000 1.274 1 A CA 0.000 51.703 52.037 -0.557 0.000 0.836 1 A CB 0.000 18.845 19.000 -0.258 0.000 0.831 2 A N 1.238 123.981 122.820 -0.128 0.000 2.462 2 A HA 0.529 4.849 4.320 -0.000 0.000 0.243 2 A C 0.588 178.305 177.584 0.221 0.000 1.076 2 A CA 0.603 52.658 52.037 0.030 0.000 0.773 2 A CB 0.068 19.081 19.000 0.021 0.000 1.010 2 A HN 0.542 nan 8.150 nan 0.000 0.493 3 K N 1.559 122.084 120.400 0.208 0.000 3.861 3 K HA 0.375 4.695 4.320 -0.000 0.000 0.225 3 K C -0.018 176.615 176.600 0.056 0.000 1.097 3 K CA -0.609 55.787 56.287 0.181 0.000 1.792 3 K CB -0.209 32.364 32.500 0.121 0.000 2.642 3 K HN 0.685 nan 8.250 nan 0.000 0.702 4 I N 4.110 124.681 120.570 0.002 0.000 3.450 4 I HA -0.255 3.915 4.170 -0.000 0.000 0.336 4 I C 1.051 177.171 176.117 0.006 0.000 1.252 4 I CA 0.244 61.536 61.300 -0.014 0.000 1.427 4 I CB -0.439 37.551 38.000 -0.017 0.000 1.367 4 I HN 0.357 nan 8.210 nan 0.000 0.485 5 R N 6.589 127.093 120.500 0.005 0.000 2.615 5 R HA 0.283 4.623 4.340 -0.000 0.000 0.178 5 R C 1.405 177.711 176.300 0.008 0.000 0.958 5 R CA -0.337 55.770 56.100 0.012 0.000 1.275 5 R CB -0.108 30.199 30.300 0.013 0.000 1.207 5 R HN 0.594 nan 8.270 nan 0.000 0.535 6 R N 0.655 121.161 120.500 0.009 0.000 1.991 6 R HA -0.004 4.336 4.340 -0.000 0.000 0.205 6 R C -0.396 175.910 176.300 0.010 0.000 1.356 6 R CA 0.306 56.410 56.100 0.008 0.000 1.066 6 R CB -0.487 29.817 30.300 0.007 0.000 0.854 6 R HN 0.353 nan 8.270 nan 0.000 0.487 7 D N 1.975 122.382 120.400 0.012 0.000 2.389 7 D HA 0.063 4.703 4.640 -0.000 0.000 0.263 7 D C -0.766 175.548 176.300 0.024 0.000 1.255 7 D CA 1.041 55.051 54.000 0.016 0.000 0.914 7 D CB 0.596 41.405 40.800 0.015 0.000 1.116 7 D HN 0.279 nan 8.370 nan 0.000 0.502 8 D N 2.318 122.736 120.400 0.029 0.000 2.414 8 D HA -0.052 4.588 4.640 -0.000 0.000 0.187 8 D C -1.020 175.311 176.300 0.051 0.000 1.255 8 D CA -0.472 53.554 54.000 0.044 0.000 0.825 8 D CB 0.985 41.805 40.800 0.034 0.000 1.912 8 D HN 0.005 nan 8.370 nan 0.000 0.530 9 E N 2.136 122.382 120.200 0.077 0.000 2.265 9 E HA 0.301 4.651 4.350 -0.000 0.000 0.272 9 E C 0.703 177.373 176.600 0.116 0.000 1.067 9 E CA -0.279 56.169 56.400 0.081 0.000 0.900 9 E CB 1.287 31.051 29.700 0.108 0.000 1.017 9 E HN 0.349 nan 8.360 nan 0.000 0.431 10 V N 0.342 120.288 119.914 0.054 0.000 2.994 10 V HA 0.386 4.506 4.120 -0.000 0.000 0.318 10 V C 1.063 177.145 176.094 -0.019 0.000 1.085 10 V CA -0.824 61.512 62.300 0.060 0.000 0.998 10 V CB 1.734 33.573 31.823 0.027 0.000 1.063 10 V HN 0.701 nan 8.190 nan 0.000 0.447 11 I N 0.584 121.157 120.570 0.004 0.000 3.228 11 I HA 0.208 4.378 4.170 -0.000 0.000 0.279 11 I C 0.214 176.293 176.117 -0.064 0.000 1.221 11 I CA 0.541 61.785 61.300 -0.093 0.000 1.458 11 I CB 0.699 38.714 38.000 0.024 0.000 1.105 11 I HN 0.654 nan 8.210 nan 0.000 0.445 12 V N 2.673 122.572 119.914 -0.025 0.000 3.865 12 V HA -0.227 3.893 4.120 -0.000 0.000 0.463 12 V C -0.904 175.180 176.094 -0.016 0.000 0.682 12 V CA 0.457 62.744 62.300 -0.022 0.000 1.913 12 V CB -1.689 30.113 31.823 -0.034 0.000 2.326 12 V HN 0.382 nan 8.190 nan 0.000 0.496 13 L N 3.535 124.755 121.223 -0.005 0.000 2.387 13 L HA 0.892 5.232 4.340 -0.000 0.000 0.259 13 L C 0.237 177.106 176.870 -0.002 0.000 1.050 13 L CA 1.036 55.875 54.840 -0.001 0.000 0.922 13 L CB 0.969 43.032 42.059 0.008 0.000 1.280 13 L HN 0.663 nan 8.230 nan 0.000 0.449 14 T N -0.237 114.314 114.554 -0.005 0.000 3.769 14 T HA 0.678 5.028 4.350 -0.000 0.000 0.271 14 T C 0.369 175.066 174.700 -0.005 0.000 0.931 14 T CA 0.698 62.796 62.100 -0.004 0.000 1.159 14 T CB 0.023 68.888 68.868 -0.005 0.000 1.083 14 T HN 0.942 nan 8.240 nan 0.000 0.418 15 G N 0.639 109.434 108.800 -0.007 0.000 2.320 15 G HA2 0.497 4.457 3.960 -0.000 0.000 0.296 15 G HA3 0.497 4.457 3.960 -0.000 0.000 0.296 15 G C -1.050 173.844 174.900 -0.010 0.000 1.306 15 G CA 0.478 45.573 45.100 -0.007 0.000 0.836 15 G HN 0.399 nan 8.290 nan 0.000 0.517 16 K N -1.154 119.241 120.400 -0.009 0.000 1.791 16 K HA -0.194 4.126 4.320 -0.000 0.000 0.140 16 K C 0.080 176.672 176.600 -0.013 0.000 1.312 16 K CA 2.024 58.305 56.287 -0.010 0.000 0.382 16 K CB -1.520 30.974 32.500 -0.011 0.000 0.635 16 K HN 0.793 nan 8.250 nan 0.000 0.838 17 D N 1.903 122.293 120.400 -0.016 0.000 2.429 17 D HA 0.107 4.747 4.640 -0.000 0.000 0.253 17 D C 1.148 177.433 176.300 -0.025 0.000 1.294 17 D CA 0.451 54.438 54.000 -0.021 0.000 1.063 17 D CB 0.570 41.356 40.800 -0.024 0.000 1.096 17 D HN 0.321 nan 8.370 nan 0.000 0.516 18 K N 1.322 121.708 120.400 -0.023 0.000 2.057 18 K HA 0.039 4.359 4.320 -0.000 0.000 0.209 18 K C 1.784 178.364 176.600 -0.034 0.000 1.028 18 K CA 0.298 56.571 56.287 -0.023 0.000 0.950 18 K CB -0.048 32.442 32.500 -0.016 0.000 0.784 18 K HN 0.368 nan 8.250 nan 0.000 0.448 19 G N 2.473 111.254 108.800 -0.033 0.000 3.318 19 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.230 19 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.230 19 G C -0.532 174.325 174.900 -0.071 0.000 1.317 19 G CA 0.090 45.164 45.100 -0.044 0.000 1.197 19 G HN 0.342 nan 8.290 nan 0.000 0.514 20 K N -0.636 119.716 120.400 -0.081 0.000 2.371 20 K HA 0.635 4.955 4.320 -0.000 0.000 0.251 20 K C 0.250 176.766 176.600 -0.139 0.000 0.934 20 K CA -1.106 55.117 56.287 -0.107 0.000 0.798 20 K CB 1.730 34.186 32.500 -0.074 0.000 1.204 20 K HN 0.124 nan 8.250 nan 0.000 0.427 21 R N 0.784 121.165 120.500 -0.198 0.000 2.541 21 R HA 0.845 5.185 4.340 -0.000 0.000 0.254 21 R C -0.338 175.891 176.300 -0.119 0.000 1.130 21 R CA -1.059 54.913 56.100 -0.213 0.000 1.152 21 R CB 0.902 30.965 30.300 -0.394 0.000 1.222 21 R HN 0.816 nan 8.270 nan 0.000 0.579 22 G N 0.025 108.776 108.800 -0.082 0.000 2.442 22 G HA2 0.167 4.127 3.960 -0.000 0.000 0.296 22 G HA3 0.167 4.127 3.960 -0.000 0.000 0.296 22 G C -1.234 173.655 174.900 -0.019 0.000 1.564 22 G CA -0.931 44.142 45.100 -0.045 0.000 0.828 22 G HN 0.259 nan 8.290 nan 0.000 0.571 23 K N -0.585 119.809 120.400 -0.010 0.000 2.285 23 K HA 0.287 4.607 4.320 -0.000 0.000 0.255 23 K C 0.050 176.649 176.600 -0.001 0.000 1.000 23 K CA -0.140 56.147 56.287 0.001 0.000 0.887 23 K CB 1.194 33.694 32.500 0.000 0.000 0.997 23 K HN 0.249 nan 8.250 nan 0.000 0.510 24 V N 2.915 122.831 119.914 0.004 0.000 2.328 24 V HA 0.056 4.176 4.120 -0.000 0.000 0.278 24 V C 1.088 177.182 176.094 0.001 0.000 1.021 24 V CA -0.305 61.996 62.300 0.002 0.000 0.838 24 V CB 1.324 33.150 31.823 0.006 0.000 0.999 24 V HN 0.690 nan 8.190 nan 0.000 0.447 25 K N 5.232 125.631 120.400 -0.002 0.000 2.076 25 K HA 0.031 4.351 4.320 -0.000 0.000 0.204 25 K C 0.488 177.086 176.600 -0.002 0.000 1.051 25 K CA 1.499 57.784 56.287 -0.003 0.000 0.949 25 K CB 0.175 32.672 32.500 -0.006 0.000 0.726 25 K HN 0.912 nan 8.250 nan 0.000 0.443 26 N N -2.350 116.348 118.700 -0.002 0.000 3.043 26 N HA 0.210 4.949 4.740 -0.000 0.000 0.243 26 N C -1.963 173.546 175.510 -0.001 0.000 1.347 26 N CA -0.916 52.133 53.050 -0.002 0.000 0.896 26 N CB 1.581 40.067 38.487 -0.002 0.000 1.501 26 N HN -0.151 nan 8.380 nan 0.000 0.504 27 V N 1.016 120.929 119.914 -0.000 0.000 2.715 27 V HA 0.727 4.847 4.120 -0.000 0.000 0.310 27 V C -0.942 175.152 176.094 -0.001 0.000 1.054 27 V CA -0.707 61.593 62.300 -0.000 0.000 0.928 27 V CB 1.320 33.144 31.823 0.001 0.000 1.007 27 V HN 0.712 nan 8.190 nan 0.000 0.437 28 L N 3.860 125.082 121.223 -0.001 0.000 2.279 28 L HA 0.599 4.939 4.340 -0.000 0.000 0.262 28 L C 0.580 177.449 176.870 -0.001 0.000 1.019 28 L CA -0.549 54.291 54.840 -0.002 0.000 0.823 28 L CB 2.292 44.350 42.059 -0.002 0.000 1.358 28 L HN 0.696 nan 8.230 nan 0.000 0.432 29 S N -2.523 113.176 115.700 -0.002 0.000 2.574 29 S HA 0.119 4.589 4.470 -0.000 0.000 0.242 29 S C 0.543 175.142 174.600 -0.002 0.000 0.982 29 S CA -0.427 57.772 58.200 -0.002 0.000 0.977 29 S CB 0.106 63.304 63.200 -0.003 0.000 0.814 29 S HN 0.499 nan 8.310 nan 0.000 0.464 30 S N 1.171 116.870 115.700 -0.002 0.000 2.583 30 S HA 0.499 4.968 4.470 -0.000 0.000 0.239 30 S C 1.480 176.079 174.600 -0.002 0.000 0.966 30 S CA 0.012 58.211 58.200 -0.002 0.000 0.973 30 S CB 0.024 63.223 63.200 -0.002 0.000 0.794 30 S HN 0.974 nan 8.310 nan 0.000 0.463 31 G N 1.894 110.693 108.800 -0.001 0.000 2.196 31 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.268 31 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.268 31 G C -0.047 174.853 174.900 -0.000 0.000 0.975 31 G CA 0.255 45.355 45.100 -0.000 0.000 0.648 31 G HN 0.380 nan 8.290 nan 0.000 0.538 32 K N 0.573 120.972 120.400 -0.001 0.000 2.159 32 K HA 0.679 4.999 4.320 -0.000 0.000 0.266 32 K C 0.989 177.587 176.600 -0.002 0.000 0.975 32 K CA -0.026 56.260 56.287 -0.002 0.000 0.865 32 K CB 2.194 34.693 32.500 -0.002 0.000 1.087 32 K HN 0.580 nan 8.250 nan 0.000 0.446 33 V N -0.388 119.524 119.914 -0.003 0.000 4.813 33 V HA 0.648 4.768 4.120 -0.000 0.000 0.275 33 V C 0.235 176.327 176.094 -0.004 0.000 1.377 33 V CA -0.694 61.604 62.300 -0.003 0.000 0.774 33 V CB 0.625 32.446 31.823 -0.003 0.000 1.308 33 V HN 0.660 nan 8.190 nan 0.000 0.426 34 I N -0.592 119.975 120.570 -0.005 0.000 2.758 34 I HA 0.365 4.535 4.170 -0.000 0.000 0.283 34 I C -0.745 175.368 176.117 -0.007 0.000 1.566 34 I CA -0.231 61.065 61.300 -0.006 0.000 1.084 34 I CB 1.932 39.929 38.000 -0.006 0.000 1.469 34 I HN 0.522 nan 8.210 nan 0.000 0.422 35 V N 3.476 123.384 119.914 -0.010 0.000 5.546 35 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 35 V C -0.144 175.941 176.094 -0.015 0.000 1.521 35 V CA -0.607 61.686 62.300 -0.012 0.000 0.732 35 V CB 1.569 33.382 31.823 -0.017 0.000 1.397 35 V HN 0.720 nan 8.190 nan 0.000 0.420 36 E N 0.432 120.620 120.200 -0.020 0.000 2.346 36 E HA 0.471 4.821 4.350 -0.000 0.000 0.239 36 E C 0.148 176.734 176.600 -0.025 0.000 0.943 36 E CA 0.337 56.725 56.400 -0.021 0.000 0.751 36 E CB 0.448 30.136 29.700 -0.021 0.000 1.241 36 E HN 1.089 nan 8.360 nan 0.000 0.423 37 G N 4.288 113.074 108.800 -0.022 0.000 2.289 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.280 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.280 37 G C 0.213 175.098 174.900 -0.024 0.000 1.089 37 G CA 0.365 45.452 45.100 -0.023 0.000 0.939 37 G HN 0.565 nan 8.290 nan 0.000 0.499 38 I N -0.877 119.680 120.570 -0.022 0.000 4.323 38 I HA 0.216 4.386 4.170 -0.000 0.000 0.328 38 I C 1.818 177.925 176.117 -0.017 0.000 1.310 38 I CA 0.338 61.625 61.300 -0.021 0.000 1.186 38 I CB 0.131 38.117 38.000 -0.022 0.000 1.130 38 I HN 0.229 nan 8.210 nan 0.000 0.411 39 N N 0.663 119.353 118.700 -0.017 0.000 2.516 39 N HA 0.162 4.902 4.740 -0.000 0.000 0.197 39 N C 0.332 175.832 175.510 -0.016 0.000 1.064 39 N CA 0.077 53.118 53.050 -0.015 0.000 0.866 39 N CB 0.134 38.613 38.487 -0.014 0.000 1.255 39 N HN 0.066 nan 8.380 nan 0.000 0.447 40 L N 1.641 122.853 121.223 -0.019 0.000 3.184 40 L HA -0.104 4.236 4.340 -0.000 0.000 0.341 40 L C 0.647 177.503 176.870 -0.023 0.000 1.112 40 L CA -0.041 54.786 54.840 -0.022 0.000 0.842 40 L CB -1.466 40.580 42.059 -0.022 0.000 1.260 40 L HN -0.044 nan 8.230 nan 0.000 0.573 41 V N -0.006 119.891 119.914 -0.028 0.000 6.094 41 V HA 0.719 4.839 4.120 -0.000 0.000 0.284 41 V C -0.022 176.041 176.094 -0.052 0.000 1.600 41 V CA -0.572 61.710 62.300 -0.030 0.000 0.675 41 V CB 1.277 33.087 31.823 -0.021 0.000 1.453 41 V HN 0.835 nan 8.190 nan 0.000 0.402 42 K N 0.692 121.052 120.400 -0.066 0.000 2.615 42 K HA 0.473 4.793 4.320 -0.000 0.000 0.249 42 K C -1.570 174.923 176.600 -0.178 0.000 0.977 42 K CA -0.464 55.739 56.287 -0.140 0.000 0.833 42 K CB 1.842 34.250 32.500 -0.153 0.000 1.208 42 K HN 0.745 nan 8.250 nan 0.000 0.443 43 K N 3.380 123.659 120.400 -0.202 0.000 2.483 43 K HA 0.252 4.572 4.320 -0.000 0.000 0.256 43 K C -0.789 175.702 176.600 -0.181 0.000 0.961 43 K CA -0.670 55.537 56.287 -0.134 0.000 0.873 43 K CB 0.619 33.086 32.500 -0.054 0.000 1.107 43 K HN 0.635 nan 8.250 nan 0.000 0.432 44 H N 2.060 121.129 119.070 -0.002 0.000 2.930 44 H HA 0.056 4.612 4.556 -0.000 0.000 0.307 44 H C -0.044 175.283 175.328 -0.002 0.000 1.247 44 H CA -0.209 55.838 56.048 -0.002 0.000 1.181 44 H CB 0.042 29.803 29.762 -0.002 0.000 1.390 44 H HN 0.317 nan 8.280 nan 0.000 0.549 45 Q N 1.414 121.250 119.800 0.058 0.000 2.326 45 Q HA -0.060 4.280 4.340 -0.000 0.000 0.314 45 Q C 0.184 176.210 176.000 0.043 0.000 1.091 45 Q CA 0.791 56.618 55.803 0.041 0.000 0.974 45 Q CB 0.723 29.469 28.738 0.015 0.000 1.220 45 Q HN 0.545 nan 8.270 nan 0.000 0.398 46 K N 3.538 123.959 120.400 0.035 0.000 2.185 46 K HA 0.302 4.622 4.320 -0.000 0.000 0.271 46 K C -1.572 175.039 176.600 0.019 0.000 1.013 46 K CA -1.078 55.226 56.287 0.028 0.000 0.943 46 K CB 0.112 32.625 32.500 0.021 0.000 0.998 46 K HN 0.475 nan 8.250 nan 0.000 0.468 47 P HA 0.311 nan 4.420 nan 0.000 0.333 47 P C -1.067 176.238 177.300 0.009 0.000 1.315 47 P CA -0.504 62.602 63.100 0.011 0.000 0.746 47 P CB 0.650 32.357 31.700 0.011 0.000 1.575 48 V N -0.562 119.356 119.914 0.007 0.000 2.903 48 V HA 0.208 4.328 4.120 -0.000 0.000 0.289 48 V C -2.456 173.641 176.094 0.004 0.000 1.355 48 V CA -1.403 60.900 62.300 0.005 0.000 0.953 48 V CB 2.012 33.837 31.823 0.004 0.000 1.102 48 V HN 0.306 nan 8.190 nan 0.000 0.435 49 P HA 0.200 nan 4.420 nan 0.000 0.251 49 P C -0.077 177.225 177.300 0.002 0.000 1.251 49 P CA 0.819 63.920 63.100 0.003 0.000 0.763 49 P CB 0.040 31.742 31.700 0.003 0.000 1.067 50 A N 0.436 123.258 122.820 0.002 0.000 2.644 50 A HA 0.448 4.768 4.320 -0.000 0.000 0.343 50 A C 0.118 177.703 177.584 0.002 0.000 1.324 50 A CA -0.601 51.437 52.037 0.002 0.000 0.846 50 A CB -0.513 18.488 19.000 0.002 0.000 1.128 50 A HN 0.113 nan 8.150 nan 0.000 0.484 51 L N 0.759 121.983 121.223 0.002 0.000 3.468 51 L HA -0.211 4.129 4.340 -0.000 0.000 0.537 51 L C -0.378 176.493 176.870 0.002 0.000 1.321 51 L CA 0.731 55.572 54.840 0.002 0.000 0.899 51 L CB -1.129 40.930 42.059 0.001 0.000 1.635 51 L HN 0.923 nan 8.230 nan 0.000 0.856 52 N N 0.998 119.699 118.700 0.002 0.000 3.429 52 N HA 0.199 4.939 4.740 -0.000 0.000 0.221 52 N C -0.932 174.580 175.510 0.003 0.000 1.195 52 N CA -0.445 52.606 53.050 0.003 0.000 0.938 52 N CB 0.892 39.380 38.487 0.003 0.000 1.609 52 N HN 0.274 nan 8.380 nan 0.000 0.704 53 Q N 3.291 123.093 119.800 0.003 0.000 2.851 53 Q HA 0.330 4.670 4.340 -0.000 0.000 0.331 53 Q C -1.452 174.550 176.000 0.004 0.000 0.979 53 Q CA -1.399 54.406 55.803 0.004 0.000 0.955 53 Q CB 1.301 30.041 28.738 0.003 0.000 1.298 53 Q HN 0.585 nan 8.270 nan 0.000 0.432 54 P HA 0.033 nan 4.420 nan 0.000 0.212 54 P C 0.773 178.078 177.300 0.008 0.000 1.163 54 P CA 0.760 63.863 63.100 0.005 0.000 0.892 54 P CB 0.110 31.813 31.700 0.005 0.000 0.766 55 G N 0.408 109.215 108.800 0.011 0.000 2.341 55 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.292 55 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.292 55 G C 0.480 175.391 174.900 0.017 0.000 1.021 55 G CA 0.178 45.287 45.100 0.016 0.000 0.905 55 G HN 0.822 nan 8.290 nan 0.000 0.508 56 G N 0.061 108.869 108.800 0.015 0.000 3.113 56 G HA2 0.656 4.616 3.960 -0.000 0.000 0.301 56 G HA3 0.656 4.616 3.960 -0.000 0.000 0.301 56 G C 0.312 175.213 174.900 0.001 0.000 1.606 56 G CA -0.267 44.839 45.100 0.009 0.000 1.060 56 G HN 1.338 nan 8.290 nan 0.000 0.540 57 I N 0.125 120.699 120.570 0.007 0.000 2.932 57 I HA 0.303 4.473 4.170 -0.000 0.000 0.295 57 I C -0.207 175.864 176.117 -0.078 0.000 1.227 57 I CA -0.207 61.070 61.300 -0.038 0.000 1.429 57 I CB 0.576 38.535 38.000 -0.068 0.000 1.339 57 I HN 0.058 nan 8.210 nan 0.000 0.589 58 V N 4.951 124.803 119.914 -0.103 0.000 2.716 58 V HA 0.263 4.383 4.120 -0.000 0.000 0.304 58 V C 0.635 176.664 176.094 -0.110 0.000 1.053 58 V CA -0.350 61.900 62.300 -0.083 0.000 0.984 58 V CB 1.344 33.132 31.823 -0.058 0.000 1.021 58 V HN 0.924 nan 8.190 nan 0.000 0.467 59 E N 2.140 122.295 120.200 -0.075 0.000 3.729 59 E HA 0.204 4.554 4.350 -0.000 0.000 0.195 59 E C -0.666 175.906 176.600 -0.047 0.000 1.005 59 E CA -0.428 55.931 56.400 -0.069 0.000 1.356 59 E CB 0.435 30.099 29.700 -0.059 0.000 1.138 59 E HN 0.482 nan 8.360 nan 0.000 0.450 60 K N 1.035 121.409 120.400 -0.043 0.000 2.210 60 K HA 0.275 4.595 4.320 -0.000 0.000 0.236 60 K C 0.908 177.491 176.600 -0.028 0.000 1.016 60 K CA -0.567 55.702 56.287 -0.031 0.000 0.913 60 K CB 0.644 33.128 32.500 -0.026 0.000 1.141 60 K HN 0.181 nan 8.250 nan 0.000 0.462 61 E N 0.134 120.321 120.200 -0.022 0.000 2.766 61 E HA 0.401 4.751 4.350 -0.000 0.000 0.261 61 E C -0.160 176.430 176.600 -0.017 0.000 1.427 61 E CA -0.529 55.859 56.400 -0.019 0.000 1.085 61 E CB 0.316 30.005 29.700 -0.017 0.000 1.074 61 E HN 0.483 nan 8.360 nan 0.000 0.651 62 A N -0.597 122.215 122.820 -0.015 0.000 3.865 62 A HA 0.697 5.017 4.320 -0.000 0.000 0.284 62 A C -1.462 176.116 177.584 -0.010 0.000 1.105 62 A CA -0.167 51.863 52.037 -0.012 0.000 0.605 62 A CB 0.507 19.500 19.000 -0.012 0.000 1.594 62 A HN 0.800 nan 8.150 nan 0.000 0.741 63 A N -0.405 122.410 122.820 -0.008 0.000 2.355 63 A HA 0.773 5.093 4.320 -0.000 0.000 0.324 63 A C -0.867 176.713 177.584 -0.007 0.000 1.117 63 A CA -0.191 51.841 52.037 -0.007 0.000 0.785 63 A CB 0.943 19.940 19.000 -0.005 0.000 1.254 63 A HN 1.617 nan 8.150 nan 0.000 0.453 64 I N 2.045 122.611 120.570 -0.007 0.000 2.787 64 I HA 0.184 4.354 4.170 -0.000 0.000 0.275 64 I C -0.932 175.182 176.117 -0.005 0.000 1.371 64 I CA -0.038 61.258 61.300 -0.007 0.000 0.949 64 I CB 0.184 38.179 38.000 -0.008 0.000 1.407 64 I HN 0.826 nan 8.210 nan 0.000 0.557 65 Q N 2.500 122.298 119.800 -0.004 0.000 3.197 65 Q HA -0.162 4.178 4.340 -0.000 0.000 0.029 65 Q C 0.421 176.420 176.000 -0.003 0.000 1.689 65 Q CA 1.005 56.806 55.803 -0.003 0.000 0.256 65 Q CB -0.133 28.603 28.738 -0.003 0.000 0.583 65 Q HN 0.618 nan 8.270 nan 0.000 0.322 66 V N 2.301 122.214 119.914 -0.002 0.000 2.591 66 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 66 V C 2.247 178.340 176.094 -0.001 0.000 1.053 66 V CA 2.442 64.742 62.300 -0.001 0.000 1.068 66 V CB 0.276 32.100 31.823 0.001 0.000 0.689 66 V HN 0.887 nan 8.190 nan 0.000 0.462 67 S N 1.738 117.438 115.700 -0.000 0.000 2.414 67 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 67 S C 1.309 175.909 174.600 -0.001 0.000 1.041 67 S CA 2.380 60.581 58.200 0.001 0.000 1.114 67 S CB -0.768 62.433 63.200 0.001 0.000 1.064 67 S HN 0.710 nan 8.310 nan 0.000 0.420 68 N N 0.737 119.436 118.700 -0.001 0.000 2.906 68 N HA 0.290 5.030 4.740 -0.000 0.000 0.282 68 N C -1.395 174.113 175.510 -0.003 0.000 1.293 68 N CA 0.048 53.097 53.050 -0.002 0.000 1.059 68 N CB 0.455 38.941 38.487 -0.002 0.000 1.388 68 N HN 0.153 nan 8.380 nan 0.000 0.533 69 V N 0.229 120.140 119.914 -0.004 0.000 2.623 69 V HA 0.771 4.891 4.120 -0.000 0.000 0.304 69 V C -0.510 175.579 176.094 -0.008 0.000 1.054 69 V CA -0.983 61.313 62.300 -0.005 0.000 0.882 69 V CB 1.656 33.476 31.823 -0.006 0.000 1.002 69 V HN 0.232 nan 8.190 nan 0.000 0.424 70 A N 5.693 128.512 122.820 -0.002 0.000 2.384 70 A HA 0.933 5.253 4.320 -0.000 0.000 0.312 70 A C -0.510 177.081 177.584 0.013 0.000 1.113 70 A CA -0.762 51.270 52.037 -0.008 0.000 0.779 70 A CB 1.399 20.400 19.000 0.002 0.000 1.307 70 A HN 0.942 nan 8.150 nan 0.000 0.436 71 I N -0.884 119.674 120.570 -0.020 0.000 2.365 71 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 71 I C -0.476 175.713 176.117 0.121 0.000 1.004 71 I CA -0.337 60.974 61.300 0.019 0.000 1.311 71 I CB 0.839 38.792 38.000 -0.077 0.000 1.401 71 I HN 0.609 nan 8.210 nan 0.000 0.491 72 F N 6.173 126.134 119.950 0.018 0.000 2.418 72 F HA 0.136 4.663 4.527 -0.000 0.000 0.341 72 F C 1.116 176.996 175.800 0.133 0.000 1.120 72 F CA 0.042 58.077 58.000 0.058 0.000 1.232 72 F CB 0.874 39.898 39.000 0.039 0.000 1.175 72 F HN 0.796 nan 8.300 nan 0.000 0.569 73 N N 3.048 121.548 118.700 -0.332 0.000 2.239 73 N HA 0.217 4.957 4.740 -0.000 0.000 0.208 73 N C 0.656 175.973 175.510 -0.322 0.000 1.200 73 N CA 0.461 53.448 53.050 -0.105 0.000 0.895 73 N CB 0.695 39.309 38.487 0.212 0.000 1.085 73 N HN 0.755 nan 8.380 nan 0.000 0.500 74 A N 0.267 122.673 122.820 -0.690 0.000 3.275 74 A HA -0.331 3.989 4.320 -0.000 0.000 0.241 74 A C 2.063 179.499 177.584 -0.247 0.000 0.607 74 A CA 2.181 53.962 52.037 -0.428 0.000 1.181 74 A CB -2.365 16.527 19.000 -0.180 0.000 1.304 74 A HN 1.105 nan 8.150 nan 0.000 0.682 75 A N -1.286 121.405 122.820 -0.215 0.000 2.070 75 A HA 0.188 4.508 4.320 -0.000 0.000 0.220 75 A C 2.102 179.611 177.584 -0.126 0.000 1.159 75 A CA 2.795 54.738 52.037 -0.157 0.000 0.656 75 A CB -0.763 18.126 19.000 -0.184 0.000 0.800 75 A HN 1.940 nan 8.150 nan 0.000 0.453 76 T N -6.702 107.767 114.554 -0.143 0.000 2.969 76 T HA 0.424 4.774 4.350 -0.000 0.000 0.258 76 T C 1.313 175.957 174.700 -0.095 0.000 0.962 76 T CA 1.058 63.104 62.100 -0.090 0.000 0.903 76 T CB 0.152 68.990 68.868 -0.051 0.000 1.177 76 T HN 1.698 nan 8.240 nan 0.000 0.511 77 G N 1.758 110.432 108.800 -0.210 0.000 2.176 77 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 77 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 77 G C -0.087 174.822 174.900 0.014 0.000 1.024 77 G CA 0.718 45.721 45.100 -0.161 0.000 0.755 77 G HN 0.753 nan 8.290 nan 0.000 0.507 78 K N -1.082 119.278 120.400 -0.067 0.000 2.054 78 K HA 0.899 5.219 4.320 -0.000 0.000 0.248 78 K C -0.262 176.414 176.600 0.127 0.000 1.019 78 K CA -0.400 55.948 56.287 0.102 0.000 0.855 78 K CB 1.340 33.874 32.500 0.057 0.000 1.473 78 K HN 0.806 nan 8.250 nan 0.000 0.483 79 A N 1.343 124.232 122.820 0.116 0.000 2.414 79 A HA 0.679 4.999 4.320 -0.000 0.000 0.306 79 A C -1.630 175.980 177.584 0.043 0.000 1.054 79 A CA -0.416 51.680 52.037 0.098 0.000 0.724 79 A CB 0.946 20.011 19.000 0.109 0.000 1.267 79 A HN 0.753 nan 8.150 nan 0.000 0.418 80 D N 0.561 120.963 120.400 0.002 0.000 2.946 80 D HA 0.521 5.161 4.640 -0.000 0.000 0.337 80 D C -0.091 176.156 176.300 -0.089 0.000 1.332 80 D CA -0.631 53.358 54.000 -0.019 0.000 0.935 80 D CB 0.147 40.960 40.800 0.021 0.000 1.440 80 D HN 0.334 nan 8.370 nan 0.000 0.540 81 R N -0.754 119.697 120.500 -0.082 0.000 2.271 81 R HA 0.810 5.150 4.340 -0.000 0.000 0.175 81 R C 0.892 177.055 176.300 -0.229 0.000 1.055 81 R CA 0.296 56.326 56.100 -0.116 0.000 1.336 81 R CB -0.615 29.658 30.300 -0.045 0.000 1.733 81 R HN 0.479 nan 8.270 nan 0.000 0.565 82 V N -5.697 114.103 119.914 -0.190 0.000 6.185 82 V HA 0.813 4.933 4.120 -0.000 0.000 0.073 82 V C 0.038 176.002 176.094 -0.217 0.000 0.962 82 V CA -0.206 61.917 62.300 -0.295 0.000 1.197 82 V CB -0.192 31.346 31.823 -0.475 0.000 2.307 82 V HN 1.025 nan 8.190 nan 0.000 0.411 83 G N 0.195 108.696 108.800 -0.498 0.000 2.841 83 G HA2 0.258 4.218 3.960 -0.000 0.000 0.684 83 G HA3 0.258 4.218 3.960 -0.000 0.000 0.684 83 G C -1.415 172.949 174.900 -0.894 0.000 1.273 83 G CA -0.431 44.407 45.100 -0.436 0.000 0.811 83 G HN 1.082 nan 8.290 nan 0.000 0.631 84 F N 2.720 122.486 119.950 -0.308 0.000 2.402 84 F HA 0.908 5.435 4.527 -0.000 0.000 0.355 84 F C 0.719 176.383 175.800 -0.227 0.000 1.123 84 F CA -0.814 57.014 58.000 -0.288 0.000 1.021 84 F CB 2.096 41.020 39.000 -0.127 0.000 1.160 84 F HN 0.506 nan 8.300 nan 0.000 0.451 85 R N 4.014 124.435 120.500 -0.131 0.000 3.070 85 R HA 0.300 4.640 4.340 -0.000 0.000 0.249 85 R C -1.871 174.578 176.300 0.248 0.000 1.124 85 R CA -0.902 55.269 56.100 0.118 0.000 1.111 85 R CB 0.883 31.361 30.300 0.296 0.000 1.268 85 R HN 0.734 nan 8.270 nan 0.000 0.466 86 F N 2.074 122.067 119.950 0.072 0.000 2.589 86 F HA 0.412 4.939 4.527 -0.000 0.000 0.185 86 F C 0.119 175.962 175.800 0.072 0.000 1.459 86 F CA 0.132 58.177 58.000 0.075 0.000 1.115 86 F CB 0.913 39.940 39.000 0.046 0.000 1.969 86 F HN 0.509 nan 8.300 nan 0.000 0.171 87 E N -0.502 119.326 120.200 -0.620 0.000 2.422 87 E HA 0.197 4.547 4.350 -0.000 0.000 0.146 87 E C -0.721 175.628 176.600 -0.418 0.000 0.861 87 E CA 0.207 56.290 56.400 -0.528 0.000 1.354 87 E CB 0.037 29.385 29.700 -0.587 0.000 1.294 87 E HN 0.465 nan 8.360 nan 0.000 0.586 88 D N -0.755 119.498 120.400 -0.244 0.000 2.485 88 D HA 0.215 4.855 4.640 -0.000 0.000 0.068 88 D C 1.450 177.892 176.300 0.238 0.000 1.457 88 D CA 1.090 55.101 54.000 0.019 0.000 1.133 88 D CB -0.429 40.365 40.800 -0.010 0.000 2.781 88 D HN 0.073 nan 8.370 nan 0.000 0.220 89 G N 1.324 110.345 108.800 0.368 0.000 2.910 89 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.206 89 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.206 89 G C 0.683 175.697 174.900 0.192 0.000 1.406 89 G CA 1.109 46.349 45.100 0.235 0.000 0.816 89 G HN 0.370 nan 8.290 nan 0.000 0.669 90 K N -0.645 119.830 120.400 0.125 0.000 2.440 90 K HA 0.361 4.681 4.320 -0.000 0.000 0.252 90 K C 1.365 178.052 176.600 0.146 0.000 1.044 90 K CA -0.277 56.042 56.287 0.054 0.000 0.962 90 K CB 0.608 33.061 32.500 -0.078 0.000 1.269 90 K HN 0.085 nan 8.250 nan 0.000 0.505 91 K N 0.274 120.736 120.400 0.103 0.000 2.365 91 K HA 0.057 4.377 4.320 -0.000 0.000 0.195 91 K C 0.120 176.773 176.600 0.089 0.000 1.079 91 K CA 0.422 56.804 56.287 0.158 0.000 0.979 91 K CB 0.236 32.834 32.500 0.163 0.000 0.929 91 K HN 0.551 nan 8.250 nan 0.000 0.523 92 V N 0.221 120.136 119.914 0.001 0.000 3.914 92 V HA -0.341 3.779 4.120 -0.000 0.000 0.544 92 V C -1.136 174.805 176.094 -0.256 0.000 0.973 92 V CA 0.345 62.571 62.300 -0.124 0.000 2.144 92 V CB -0.419 31.262 31.823 -0.235 0.000 2.448 92 V HN 0.415 nan 8.190 nan 0.000 0.526 93 R N 0.903 121.222 120.500 -0.300 0.000 2.548 93 R HA 0.709 5.049 4.340 -0.000 0.000 0.280 93 R C -0.781 175.429 176.300 -0.150 0.000 1.061 93 R CA 0.072 55.893 56.100 -0.465 0.000 0.915 93 R CB 1.760 31.786 30.300 -0.457 0.000 1.210 93 R HN 0.909 nan 8.270 nan 0.000 0.442 94 F N 0.820 120.799 119.950 0.048 0.000 2.371 94 F HA 0.464 4.991 4.527 -0.000 0.000 0.343 94 F C -0.609 175.323 175.800 0.221 0.000 1.150 94 F CA -1.404 56.685 58.000 0.149 0.000 1.220 94 F CB 0.296 39.338 39.000 0.070 0.000 1.475 94 F HN 0.297 nan 8.300 nan 0.000 0.521 95 F N 1.614 121.632 119.950 0.114 0.000 1.957 95 F HA -0.225 4.302 4.527 -0.000 0.000 0.219 95 F C 1.127 176.979 175.800 0.086 0.000 1.027 95 F CA -0.045 57.989 58.000 0.057 0.000 0.655 95 F CB -0.890 38.114 39.000 0.008 0.000 0.551 95 F HN 0.516 nan 8.300 nan 0.000 0.662 96 K N 1.851 122.385 120.400 0.224 0.000 1.885 96 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 96 K C 1.023 177.675 176.600 0.087 0.000 1.093 96 K CA 0.872 57.250 56.287 0.153 0.000 1.427 96 K CB -0.484 32.074 32.500 0.097 0.000 0.899 96 K HN 0.856 nan 8.250 nan 0.000 0.297 97 S N -1.038 114.699 115.700 0.063 0.000 6.547 97 S HA -0.161 4.309 4.470 -0.000 0.000 0.076 97 S C 0.368 174.964 174.600 -0.008 0.000 1.283 97 S CA -0.003 58.208 58.200 0.020 0.000 1.275 97 S CB -0.513 62.711 63.200 0.039 0.000 1.550 97 S HN 0.529 nan 8.310 nan 0.000 0.510 98 N N 1.244 119.956 118.700 0.020 0.000 3.014 98 N HA 0.797 5.537 4.740 -0.000 0.000 0.307 98 N C -0.909 174.596 175.510 -0.009 0.000 1.362 98 N CA -0.074 52.963 53.050 -0.022 0.000 0.714 98 N CB 0.512 38.970 38.487 -0.048 0.000 1.349 98 N HN 0.367 nan 8.380 nan 0.000 0.452 99 S N -1.676 113.993 115.700 -0.053 0.000 2.546 99 S HA 0.210 4.680 4.470 -0.000 0.000 0.303 99 S C -1.466 173.039 174.600 -0.159 0.000 1.067 99 S CA -0.592 57.590 58.200 -0.031 0.000 0.944 99 S CB 0.688 63.910 63.200 0.037 0.000 1.155 99 S HN 0.612 nan 8.310 nan 0.000 0.449 100 E N 0.436 120.446 120.200 -0.318 0.000 2.715 100 E HA 0.110 4.460 4.350 -0.000 0.000 0.224 100 E C -0.560 175.898 176.600 -0.238 0.000 0.962 100 E CA -0.356 55.833 56.400 -0.352 0.000 1.145 100 E CB 0.682 30.019 29.700 -0.604 0.000 1.083 100 E HN 0.569 nan 8.360 nan 0.000 0.506 101 T N 2.251 116.732 114.554 -0.123 0.000 2.437 101 T HA -0.033 4.317 4.350 -0.000 0.000 0.212 101 T C -0.149 174.512 174.700 -0.064 0.000 1.046 101 T CA 0.965 63.045 62.100 -0.034 0.000 1.191 101 T CB -0.153 68.701 68.868 -0.023 0.000 1.010 101 T HN 0.150 nan 8.240 nan 0.000 0.462 102 I N 0.000 120.552 120.570 -0.030 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 102 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494