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 1sds_1_B DATA FIRST_RESID 7 DATA SEQUENCE FKVPEEIQKE LLDAVAKAQK IKKGANEVTK AVERGIAKLV IIAEDVKPEE DATA SEQUENCE VVAHLPYLCE EKGIPYAYVA SKQDLGKAAG LEVAASSVAI INEGDAEELK DATA SEQUENCE VLIEKVNVL 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.715 175.800 -0.141 0.000 0.967 7 F CA 0.000 57.937 58.000 -0.106 0.000 1.383 7 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 8 K N 0.710 121.250 120.400 0.233 0.000 2.185 8 K HA 0.947 5.268 4.320 0.000 0.000 0.269 8 K C -0.913 175.852 176.600 0.274 0.000 0.987 8 K CA -0.281 56.082 56.287 0.128 0.000 0.865 8 K CB 0.795 33.330 32.500 0.058 0.000 1.090 8 K HN 2.005 nan 8.250 nan 0.000 0.450 9 V N 2.519 122.558 119.914 0.208 0.000 2.483 9 V HA 0.750 4.870 4.120 0.000 0.000 0.295 9 V C -2.121 174.041 176.094 0.114 0.000 1.035 9 V CA -2.532 59.898 62.300 0.216 0.000 0.896 9 V CB 1.513 33.489 31.823 0.254 0.000 0.986 9 V HN 0.798 nan 8.190 nan 0.000 0.447 10 P HA 0.184 nan 4.420 nan 0.000 0.271 10 P C 0.570 177.900 177.300 0.049 0.000 1.216 10 P CA 0.200 63.333 63.100 0.054 0.000 0.776 10 P CB 1.363 33.086 31.700 0.039 0.000 0.881 11 E N 1.461 121.684 120.200 0.037 0.000 2.187 11 E HA -0.250 4.100 4.350 0.000 0.000 0.199 11 E C 2.359 178.977 176.600 0.030 0.000 1.004 11 E CA 2.223 58.643 56.400 0.032 0.000 0.813 11 E CB -1.257 28.457 29.700 0.024 0.000 0.736 11 E HN 0.833 nan 8.360 nan 0.000 0.468 12 E N 0.540 120.756 120.200 0.026 0.000 2.077 12 E HA -0.150 4.200 4.350 0.000 0.000 0.193 12 E C 2.002 178.617 176.600 0.026 0.000 0.989 12 E CA 1.564 57.977 56.400 0.022 0.000 0.800 12 E CB -0.524 29.186 29.700 0.017 0.000 0.746 12 E HN 0.361 nan 8.360 nan 0.000 0.452 13 I N 0.976 121.567 120.570 0.034 0.000 2.286 13 I HA -0.180 3.990 4.170 0.000 0.000 0.245 13 I C 2.672 178.817 176.117 0.047 0.000 1.104 13 I CA 1.287 62.612 61.300 0.041 0.000 1.397 13 I CB -1.235 36.797 38.000 0.053 0.000 1.072 13 I HN 0.412 nan 8.210 nan 0.000 0.417 14 Q N 1.125 120.957 119.800 0.054 0.000 2.061 14 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 14 Q C 2.506 178.528 176.000 0.037 0.000 0.984 14 Q CA 2.746 58.581 55.803 0.052 0.000 0.846 14 Q CB -0.374 28.396 28.738 0.053 0.000 0.902 14 Q HN 0.618 nan 8.270 nan 0.000 0.421 15 K N 0.871 121.289 120.400 0.030 0.000 2.103 15 K HA -0.204 4.116 4.320 0.000 0.000 0.207 15 K C 1.929 178.541 176.600 0.020 0.000 1.048 15 K CA 1.955 58.255 56.287 0.022 0.000 0.930 15 K CB -1.544 nan 32.500 nan 0.000 0.716 15 K HN 0.560 nan 8.250 nan 0.000 0.444 16 E N 0.850 121.063 120.200 0.022 0.000 2.152 16 E HA 0.087 4.437 4.350 0.000 0.000 0.192 16 E C 2.153 178.765 176.600 0.020 0.000 0.983 16 E CA 1.075 57.486 56.400 0.019 0.000 0.818 16 E CB -0.515 nan 29.700 nan 0.000 0.758 16 E HN 0.578 nan 8.360 nan 0.000 0.467 17 L N -0.354 120.885 121.223 0.027 0.000 2.027 17 L HA -0.063 4.277 4.340 0.000 0.000 0.206 17 L C 2.919 179.800 176.870 0.019 0.000 1.074 17 L CA 1.102 55.958 54.840 0.027 0.000 0.745 17 L CB -0.362 41.719 42.059 0.038 0.000 0.898 17 L HN 0.280 nan 8.230 nan 0.000 0.433 18 L N 0.127 121.361 121.223 0.019 0.000 2.046 18 L HA -0.216 4.124 4.340 0.000 0.000 0.208 18 L C 2.814 179.690 176.870 0.011 0.000 1.077 18 L CA 1.683 56.531 54.840 0.014 0.000 0.747 18 L CB -1.365 40.703 42.059 0.015 0.000 0.896 18 L HN 0.429 nan 8.230 nan 0.000 0.432 19 D N -0.018 120.389 120.400 0.012 0.000 2.144 19 D HA -0.020 4.620 4.640 0.000 0.000 0.200 19 D C 2.234 178.539 176.300 0.008 0.000 0.978 19 D CA 1.290 55.296 54.000 0.010 0.000 0.833 19 D CB -0.275 40.531 40.800 0.010 0.000 0.961 19 D HN 0.436 nan 8.370 nan 0.000 0.470 20 A N 0.012 122.838 122.820 0.010 0.000 1.933 20 A HA 0.124 4.444 4.320 0.000 0.000 0.218 20 A C 2.610 180.198 177.584 0.007 0.000 1.175 20 A CA 1.813 53.855 52.037 0.009 0.000 0.628 20 A CB -0.430 18.576 19.000 0.011 0.000 0.814 20 A HN 0.451 nan 8.150 nan 0.000 0.444 21 V N -0.248 119.670 119.914 0.007 0.000 2.427 21 V HA -0.192 3.928 4.120 0.000 0.000 0.248 21 V C 3.013 179.109 176.094 0.004 0.000 1.051 21 V CA 1.717 64.020 62.300 0.004 0.000 1.048 21 V CB -1.122 30.703 31.823 0.003 0.000 0.666 21 V HN 0.601 nan 8.190 nan 0.000 0.456 22 A N 1.226 124.049 122.820 0.005 0.000 1.933 22 A HA -0.228 4.092 4.320 0.000 0.000 0.218 22 A C 2.222 179.808 177.584 0.004 0.000 1.175 22 A CA 2.050 54.090 52.037 0.004 0.000 0.628 22 A CB -0.360 18.643 19.000 0.005 0.000 0.814 22 A HN 0.731 nan 8.150 nan 0.000 0.444 23 K N -0.666 119.736 120.400 0.004 0.000 2.379 23 K HA 0.494 4.814 4.320 0.000 0.000 0.194 23 K C 0.746 177.348 176.600 0.003 0.000 1.031 23 K CA 0.453 56.742 56.287 0.004 0.000 1.037 23 K CB -0.307 32.195 32.500 0.004 0.000 0.824 23 K HN 0.264 nan 8.250 nan 0.000 0.516 24 A N 1.308 124.130 122.820 0.003 0.000 2.555 24 A HA 0.177 4.497 4.320 0.000 0.000 0.233 24 A C 1.535 179.120 177.584 0.002 0.000 1.060 24 A CA 0.729 52.768 52.037 0.003 0.000 0.759 24 A CB 0.147 19.149 19.000 0.003 0.000 0.995 24 A HN 0.565 nan 8.150 nan 0.000 0.506 25 Q N 1.245 121.046 119.800 0.002 0.000 2.137 25 Q HA 0.119 4.459 4.340 0.000 0.000 0.198 25 Q C 1.002 177.003 176.000 0.002 0.000 0.960 25 Q CA 1.996 57.800 55.803 0.002 0.000 0.847 25 Q CB -0.136 28.603 28.738 0.002 0.000 0.915 25 Q HN 0.833 nan 8.270 nan 0.000 0.448 26 K N -0.407 119.994 120.400 0.002 0.000 2.501 26 K HA 0.647 4.967 4.320 0.000 0.000 0.252 26 K C -1.279 175.322 176.600 0.001 0.000 0.934 26 K CA -0.533 55.754 56.287 0.001 0.000 0.797 26 K CB 1.663 34.164 32.500 0.001 0.000 1.270 26 K HN 0.536 nan 8.250 nan 0.000 0.431 27 I N -1.030 119.540 120.570 0.000 0.000 3.279 27 I HA 0.618 4.788 4.170 0.000 0.000 0.315 27 I C -1.534 174.583 176.117 -0.001 0.000 1.187 27 I CA -1.134 60.165 61.300 -0.001 0.000 0.953 27 I CB 2.227 40.226 38.000 -0.001 0.000 1.279 27 I HN 0.274 nan 8.210 nan 0.000 0.465 28 K N 2.214 122.612 120.400 -0.003 0.000 2.397 28 K HA 0.569 4.889 4.320 0.000 0.000 0.253 28 K C -1.463 175.134 176.600 -0.006 0.000 0.932 28 K CA -0.644 55.641 56.287 -0.003 0.000 0.795 28 K CB 2.305 34.803 32.500 -0.003 0.000 1.159 28 K HN 0.593 nan 8.250 nan 0.000 0.424 29 K N 0.506 120.903 120.400 -0.004 0.000 2.376 29 K HA 0.706 5.026 4.320 0.000 0.000 0.257 29 K C -0.355 176.243 176.600 -0.003 0.000 0.939 29 K CA -0.682 55.602 56.287 -0.005 0.000 0.809 29 K CB 1.966 34.464 32.500 -0.003 0.000 1.121 29 K HN 0.790 nan 8.250 nan 0.000 0.425 30 G N 1.057 109.854 108.800 -0.004 0.000 2.742 30 G HA2 0.062 4.022 3.960 0.000 0.000 0.686 30 G HA3 0.062 4.022 3.960 0.000 0.000 0.686 30 G C 0.410 175.314 174.900 0.006 0.000 1.220 30 G CA -0.474 44.626 45.100 0.000 0.000 0.783 30 G HN 0.564 nan 8.290 nan 0.000 0.646 31 A N 1.249 124.079 122.820 0.016 0.000 1.917 31 A HA -0.143 4.177 4.320 0.000 0.000 0.219 31 A C 2.226 179.840 177.584 0.050 0.000 1.182 31 A CA 2.729 54.791 52.037 0.043 0.000 0.633 31 A CB -0.475 18.564 19.000 0.065 0.000 0.819 31 A HN 1.241 nan 8.150 nan 0.000 0.448 32 N N -0.393 118.322 118.700 0.026 0.000 2.106 32 N HA -0.130 4.610 4.740 0.000 0.000 0.188 32 N C 1.718 177.239 175.510 0.018 0.000 1.029 32 N CA 1.846 54.907 53.050 0.019 0.000 0.848 32 N CB -0.237 38.252 38.487 0.004 0.000 1.007 32 N HN 0.639 nan 8.380 nan 0.000 0.423 33 E N -0.678 119.528 120.200 0.011 0.000 2.107 33 E HA -0.077 4.274 4.350 0.000 0.000 0.191 33 E C 1.906 178.510 176.600 0.007 0.000 0.982 33 E CA 0.708 57.112 56.400 0.007 0.000 0.809 33 E CB 0.113 29.814 29.700 0.003 0.000 0.756 33 E HN 0.149 nan 8.360 nan 0.000 0.459 34 V N 1.237 121.154 119.914 0.005 0.000 2.295 34 V HA -0.243 3.877 4.120 0.000 0.000 0.246 34 V C 2.307 178.401 176.094 0.000 0.000 1.049 34 V CA 2.124 64.420 62.300 -0.007 0.000 1.024 34 V CB -0.667 31.140 31.823 -0.025 0.000 0.648 34 V HN 0.321 nan 8.190 nan 0.000 0.447 35 T N -0.406 114.168 114.554 0.033 0.000 2.720 35 T HA -0.230 4.120 4.350 0.000 0.000 0.268 35 T C 1.929 176.650 174.700 0.037 0.000 1.037 35 T CA 1.579 63.719 62.100 0.066 0.000 1.144 35 T CB -0.219 68.748 68.868 0.165 0.000 0.864 35 T HN 0.466 nan 8.240 nan 0.000 0.444 36 K N 0.970 121.385 120.400 0.025 0.000 2.097 36 K HA 0.078 4.398 4.320 0.000 0.000 0.205 36 K C 2.667 179.273 176.600 0.010 0.000 1.050 36 K CA 1.074 57.370 56.287 0.015 0.000 0.938 36 K CB -0.246 32.260 32.500 0.010 0.000 0.718 36 K HN 0.275 nan 8.250 nan 0.000 0.442 37 A N 0.934 123.757 122.820 0.006 0.000 1.933 37 A HA -0.114 4.206 4.320 0.000 0.000 0.218 37 A C 2.307 179.893 177.584 0.003 0.000 1.175 37 A CA 1.357 53.396 52.037 0.003 0.000 0.628 37 A CB -0.480 18.520 19.000 -0.000 0.000 0.814 37 A HN 0.071 nan 8.150 nan 0.000 0.444 38 V N -0.027 119.887 119.914 0.000 0.000 2.407 38 V HA -0.200 3.920 4.120 0.000 0.000 0.245 38 V C 2.274 178.372 176.094 0.006 0.000 1.041 38 V CA 1.979 64.278 62.300 -0.001 0.000 1.040 38 V CB -0.810 31.001 31.823 -0.020 0.000 0.671 38 V HN 0.626 nan 8.190 nan 0.000 0.455 39 E N 0.148 120.355 120.200 0.011 0.000 2.204 39 E HA -0.181 4.169 4.350 0.000 0.000 0.195 39 E C 2.259 178.866 176.600 0.011 0.000 0.990 39 E CA 0.918 57.326 56.400 0.014 0.000 0.821 39 E CB -0.116 29.594 29.700 0.017 0.000 0.750 39 E HN 0.540 nan 8.360 nan 0.000 0.477 40 R N -0.635 119.871 120.500 0.009 0.000 2.280 40 R HA 0.084 4.424 4.340 0.000 0.000 0.195 40 R C 1.207 177.512 176.300 0.008 0.000 0.935 40 R CA 0.493 56.597 56.100 0.008 0.000 1.033 40 R CB 0.530 30.833 30.300 0.006 0.000 0.964 40 R HN 0.213 nan 8.270 nan 0.000 0.489 41 G N 2.071 110.876 108.800 0.009 0.000 2.153 41 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 41 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 41 G C 0.696 175.601 174.900 0.009 0.000 0.994 41 G CA 0.607 45.713 45.100 0.010 0.000 0.698 41 G HN 0.528 nan 8.290 nan 0.000 0.521 42 I N -2.153 118.421 120.570 0.007 0.000 3.793 42 I HA 0.674 4.844 4.170 0.000 0.000 0.315 42 I C 1.195 177.316 176.117 0.006 0.000 1.275 42 I CA 0.284 61.587 61.300 0.006 0.000 1.214 42 I CB 0.265 38.268 38.000 0.005 0.000 1.018 42 I HN 0.359 nan 8.210 nan 0.000 0.439 43 A N 1.631 124.456 122.820 0.007 0.000 2.320 43 A HA 0.374 4.694 4.320 0.000 0.000 0.287 43 A C 0.924 178.516 177.584 0.013 0.000 1.181 43 A CA -0.473 51.568 52.037 0.008 0.000 0.831 43 A CB 0.569 19.572 19.000 0.004 0.000 1.102 43 A HN 0.343 nan 8.150 nan 0.000 0.513 44 K N 0.887 121.294 120.400 0.012 0.000 2.168 44 K HA 0.193 4.513 4.320 0.000 0.000 0.201 44 K C -0.316 176.296 176.600 0.021 0.000 1.049 44 K CA 0.640 56.936 56.287 0.015 0.000 0.974 44 K CB 0.099 32.605 32.500 0.010 0.000 0.792 44 K HN 0.528 nan 8.250 nan 0.000 0.463 45 L N 0.529 121.764 121.223 0.020 0.000 2.464 45 L HA 0.356 4.697 4.340 0.000 0.000 0.266 45 L C -1.668 175.216 176.870 0.023 0.000 0.965 45 L CA -0.764 54.093 54.840 0.028 0.000 0.833 45 L CB 2.345 44.416 42.059 0.021 0.000 1.296 45 L HN -0.295 nan 8.230 nan 0.000 0.405 46 V N 5.934 125.871 119.914 0.040 0.000 2.417 46 V HA 0.536 4.656 4.120 0.000 0.000 0.291 46 V C -0.431 175.654 176.094 -0.015 0.000 1.024 46 V CA -0.369 61.933 62.300 0.004 0.000 0.861 46 V CB 1.572 33.386 31.823 -0.016 0.000 0.985 46 V HN 0.571 nan 8.190 nan 0.000 0.436 47 I N 6.303 126.842 120.570 -0.051 0.000 2.354 47 I HA 0.512 4.682 4.170 0.000 0.000 0.292 47 I C -0.157 175.876 176.117 -0.139 0.000 0.989 47 I CA -0.034 61.221 61.300 -0.075 0.000 1.188 47 I CB 1.470 39.451 38.000 -0.032 0.000 1.342 47 I HN 0.388 nan 8.210 nan 0.000 0.457 48 I N 4.929 125.351 120.570 -0.248 0.000 2.509 48 I HA 0.653 4.823 4.170 0.000 0.000 0.293 48 I C 0.143 176.189 176.117 -0.119 0.000 1.020 48 I CA -0.960 60.175 61.300 -0.275 0.000 1.088 48 I CB 1.895 39.552 38.000 -0.572 0.000 1.267 48 I HN 0.632 nan 8.210 nan 0.000 0.430 49 A N 4.659 127.459 122.820 -0.033 0.000 2.388 49 A HA 0.288 4.608 4.320 0.000 0.000 0.257 49 A C 0.744 178.386 177.584 0.097 0.000 1.095 49 A CA -0.188 51.869 52.037 0.033 0.000 0.791 49 A CB 0.268 19.278 19.000 0.016 0.000 1.029 49 A HN 0.887 nan 8.150 nan 0.000 0.489 50 E N 0.578 120.842 120.200 0.107 0.000 2.385 50 E HA -0.083 4.267 4.350 0.000 0.000 0.194 50 E C -0.136 176.491 176.600 0.044 0.000 1.013 50 E CA 0.733 57.189 56.400 0.095 0.000 0.866 50 E CB 0.191 29.921 29.700 0.050 0.000 0.832 50 E HN 0.846 nan 8.360 nan 0.000 0.500 51 D N 0.681 121.102 120.400 0.034 0.000 2.491 51 D HA 0.015 4.655 4.640 0.000 0.000 0.228 51 D C 0.039 176.350 176.300 0.019 0.000 1.183 51 D CA -0.231 53.781 54.000 0.020 0.000 0.827 51 D CB 0.002 40.811 40.800 0.015 0.000 0.989 51 D HN -0.179 nan 8.370 nan 0.000 0.494 52 V N 0.646 120.575 119.914 0.025 0.000 2.470 52 V HA 0.177 4.297 4.120 0.000 0.000 0.276 52 V C 0.268 176.373 176.094 0.017 0.000 1.040 52 V CA -0.189 62.123 62.300 0.020 0.000 1.008 52 V CB 0.689 32.526 31.823 0.024 0.000 0.990 52 V HN 0.043 nan 8.190 nan 0.000 0.477 53 K N 5.211 125.619 120.400 0.013 0.000 2.507 53 K HA 0.503 4.823 4.320 0.000 0.000 0.252 53 K C -2.300 174.305 176.600 0.008 0.000 0.943 53 K CA -1.227 55.066 56.287 0.010 0.000 0.808 53 K CB 2.009 34.514 32.500 0.007 0.000 1.142 53 K HN 0.803 nan 8.250 nan 0.000 0.426 54 P HA 0.125 nan 4.420 nan 0.000 0.271 54 P C 0.561 177.870 177.300 0.016 0.000 1.216 54 P CA -0.234 62.872 63.100 0.010 0.000 0.776 54 P CB 1.063 32.767 31.700 0.007 0.000 0.881 55 E N 2.214 122.425 120.200 0.018 0.000 2.333 55 E HA -0.213 4.137 4.350 0.000 0.000 0.198 55 E C 0.795 177.417 176.600 0.035 0.000 1.007 55 E CA 1.187 57.603 56.400 0.026 0.000 0.845 55 E CB -0.339 29.375 29.700 0.023 0.000 0.766 55 E HN 0.418 nan 8.360 nan 0.000 0.507 56 E N 1.060 121.278 120.200 0.029 0.000 2.219 56 E HA -0.118 4.232 4.350 0.000 0.000 0.198 56 E C 2.152 178.784 176.600 0.053 0.000 0.998 56 E CA 1.114 57.534 56.400 0.034 0.000 0.818 56 E CB -0.469 29.240 29.700 0.014 0.000 0.741 56 E HN 0.183 nan 8.360 nan 0.000 0.477 57 V N 0.172 120.113 119.914 0.045 0.000 2.392 57 V HA -0.214 3.906 4.120 0.000 0.000 0.249 57 V C 1.977 178.156 176.094 0.142 0.000 1.059 57 V CA 1.888 64.223 62.300 0.058 0.000 1.051 57 V CB -0.524 31.321 31.823 0.037 0.000 0.658 57 V HN 0.361 nan 8.190 nan 0.000 0.455 58 V N -3.315 116.666 119.914 0.113 0.000 3.380 58 V HA 0.562 4.682 4.120 0.000 0.000 0.307 58 V C 1.899 178.000 176.094 0.013 0.000 1.434 58 V CA 0.470 62.809 62.300 0.064 0.000 1.075 58 V CB -0.124 31.681 31.823 -0.029 0.000 0.954 58 V HN 0.251 nan 8.190 nan 0.000 0.444 59 A N 1.701 124.581 122.820 0.101 0.000 2.070 59 A HA -0.189 4.131 4.320 0.000 0.000 0.220 59 A C 2.074 179.682 177.584 0.040 0.000 1.159 59 A CA 1.960 54.032 52.037 0.059 0.000 0.656 59 A CB -0.873 18.166 19.000 0.065 0.000 0.800 59 A HN 0.953 nan 8.150 nan 0.000 0.453 60 H N -1.117 117.923 119.070 -0.050 0.000 2.544 60 H HA 0.179 4.735 4.556 -0.000 0.000 0.269 60 H C 1.703 176.972 175.328 -0.099 0.000 0.970 60 H CA 0.746 56.758 56.048 -0.059 0.000 1.219 60 H CB -0.752 28.982 29.762 -0.046 0.000 1.421 60 H HN 0.421 nan 8.280 nan 0.000 0.555 61 L N 0.784 121.531 121.223 -0.794 0.000 2.012 61 L HA -0.079 4.261 4.340 0.000 0.000 0.210 61 L C -0.240 176.302 176.870 -0.547 0.000 1.073 61 L CA 1.443 55.879 54.840 -0.674 0.000 0.748 61 L CB -1.488 40.207 42.059 -0.607 0.000 0.891 61 L HN 0.292 nan 8.230 nan 0.000 0.431 62 P HA -0.246 nan 4.420 nan 0.000 0.215 62 P C 1.812 178.888 177.300 -0.373 0.000 1.157 62 P CA 2.582 65.217 63.100 -0.775 0.000 0.874 62 P CB -0.230 31.263 31.700 -0.345 0.000 0.790 63 Y N -0.261 119.934 120.300 -0.175 0.000 2.181 63 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 63 Y C 2.370 178.240 175.900 -0.050 0.000 1.146 63 Y CA 1.738 59.804 58.100 -0.056 0.000 1.164 63 Y CB -1.589 36.861 38.460 -0.016 0.000 0.982 63 Y HN -0.109 nan 8.280 nan 0.000 0.515 64 L N 0.199 121.366 121.223 -0.094 0.000 2.056 64 L HA -0.129 4.211 4.340 0.000 0.000 0.207 64 L C 2.503 179.346 176.870 -0.045 0.000 1.078 64 L CA 2.046 56.853 54.840 -0.054 0.000 0.749 64 L CB -1.101 40.922 42.059 -0.059 0.000 0.901 64 L HN 0.517 nan 8.230 nan 0.000 0.433 65 C N -0.237 119.005 119.300 -0.097 0.000 2.436 65 C HA -0.116 4.344 4.460 0.000 0.000 0.277 65 C C 2.666 177.717 174.990 0.102 0.000 1.241 65 C CA 0.667 59.687 59.018 0.003 0.000 1.721 65 C CB -0.898 26.851 27.740 0.014 0.000 2.043 65 C HN 0.555 nan 8.230 nan 0.000 0.472 66 E N 0.621 120.909 120.200 0.147 0.000 2.085 66 E HA -0.237 4.113 4.350 0.000 0.000 0.194 66 E C 2.008 178.660 176.600 0.086 0.000 0.994 66 E CA 1.240 57.739 56.400 0.164 0.000 0.801 66 E CB -0.628 29.182 29.700 0.183 0.000 0.743 66 E HN 0.744 nan 8.360 nan 0.000 0.453 67 E N 0.472 120.705 120.200 0.056 0.000 2.110 67 E HA -0.169 4.181 4.350 0.000 0.000 0.193 67 E C 1.291 177.912 176.600 0.035 0.000 0.988 67 E CA 0.953 57.376 56.400 0.039 0.000 0.804 67 E CB 0.248 29.964 29.700 0.027 0.000 0.745 67 E HN -0.060 nan 8.360 nan 0.000 0.458 68 K N -0.583 119.838 120.400 0.036 0.000 2.404 68 K HA 0.097 4.417 4.320 0.000 0.000 0.194 68 K C 0.644 177.267 176.600 0.039 0.000 1.023 68 K CA 0.703 57.009 56.287 0.031 0.000 1.094 68 K CB 0.785 33.299 32.500 0.024 0.000 0.841 68 K HN 0.260 nan 8.250 nan 0.000 0.523 69 G N 2.393 111.225 108.800 0.054 0.000 2.333 69 G HA2 -0.246 3.714 3.960 0.000 0.000 0.296 69 G HA3 -0.246 3.714 3.960 0.000 0.000 0.296 69 G C -0.155 174.779 174.900 0.058 0.000 1.059 69 G CA 0.010 45.142 45.100 0.054 0.000 1.050 69 G HN 0.280 nan 8.290 nan 0.000 0.508 70 I N 0.168 120.790 120.570 0.088 0.000 2.465 70 I HA 0.325 4.495 4.170 0.000 0.000 0.291 70 I C -2.172 174.032 176.117 0.144 0.000 1.014 70 I CA -2.706 58.647 61.300 0.089 0.000 1.093 70 I CB 2.482 40.525 38.000 0.072 0.000 1.267 70 I HN -0.098 nan 8.210 nan 0.000 0.431 71 P HA 0.129 nan 4.420 nan 0.000 0.269 71 P C -1.630 175.749 177.300 0.132 0.000 1.209 71 P CA 0.275 63.402 63.100 0.045 0.000 0.776 71 P CB 0.251 31.958 31.700 0.011 0.000 0.876 72 Y N 0.209 120.539 120.300 0.050 0.000 2.558 72 Y HA 0.810 5.360 4.550 -0.000 0.000 0.333 72 Y C -1.489 174.458 175.900 0.078 0.000 1.125 72 Y CA -1.534 56.564 58.100 -0.004 0.000 1.039 72 Y CB 0.591 39.001 38.460 -0.084 0.000 1.331 72 Y HN 0.567 nan 8.280 nan 0.000 0.456 73 A N 1.739 124.630 122.820 0.119 0.000 2.564 73 A HA 0.867 5.187 4.320 0.000 0.000 0.288 73 A C -2.365 175.164 177.584 -0.092 0.000 1.164 73 A CA -1.005 51.118 52.037 0.144 0.000 0.712 73 A CB 1.266 20.392 19.000 0.209 0.000 1.303 73 A HN 0.715 nan 8.150 nan 0.000 0.418 74 Y N -0.945 119.317 120.300 -0.063 0.000 2.509 74 Y HA 0.602 5.152 4.550 0.000 0.000 0.341 74 Y C 0.278 176.162 175.900 -0.026 0.000 1.038 74 Y CA -0.819 57.238 58.100 -0.072 0.000 1.089 74 Y CB 2.148 40.513 38.460 -0.158 0.000 1.241 74 Y HN 0.730 nan 8.280 nan 0.000 0.468 75 V N -1.008 118.984 119.914 0.131 0.000 2.876 75 V HA 0.823 4.943 4.120 0.000 0.000 0.312 75 V C 0.457 176.594 176.094 0.071 0.000 1.085 75 V CA -0.660 61.688 62.300 0.081 0.000 0.945 75 V CB 1.302 33.152 31.823 0.045 0.000 1.017 75 V HN 0.935 nan 8.190 nan 0.000 0.428 76 A N 2.418 125.269 122.820 0.051 0.000 1.908 76 A HA 0.035 4.355 4.320 0.000 0.000 0.218 76 A C 1.499 179.101 177.584 0.030 0.000 1.181 76 A CA 2.005 54.063 52.037 0.036 0.000 0.627 76 A CB -0.381 18.635 19.000 0.026 0.000 0.818 76 A HN 1.272 nan 8.150 nan 0.000 0.445 77 S N -0.999 114.716 115.700 0.026 0.000 2.449 77 S HA 0.404 4.874 4.470 0.000 0.000 0.310 77 S C 0.903 175.513 174.600 0.016 0.000 1.096 77 S CA -0.245 57.967 58.200 0.019 0.000 1.095 77 S CB 1.126 64.335 63.200 0.015 0.000 1.007 77 S HN 0.492 nan 8.310 nan 0.000 0.474 78 K N 3.330 123.739 120.400 0.014 0.000 2.217 78 K HA -0.033 4.287 4.320 0.000 0.000 0.202 78 K C 1.643 178.247 176.600 0.007 0.000 1.051 78 K CA 0.824 57.117 56.287 0.009 0.000 0.952 78 K CB -0.142 32.364 32.500 0.009 0.000 0.736 78 K HN 0.479 nan 8.250 nan 0.000 0.453 79 Q N 1.738 121.542 119.800 0.008 0.000 2.123 79 Q HA -0.124 4.216 4.340 0.000 0.000 0.199 79 Q C 2.061 178.065 176.000 0.007 0.000 0.966 79 Q CA 2.453 58.260 55.803 0.006 0.000 0.845 79 Q CB -0.525 28.216 28.738 0.006 0.000 0.907 79 Q HN 0.582 nan 8.270 nan 0.000 0.439 80 D N -0.001 120.404 120.400 0.008 0.000 2.117 80 D HA -0.121 4.519 4.640 0.000 0.000 0.198 80 D C 1.703 178.008 176.300 0.008 0.000 0.982 80 D CA 1.188 55.193 54.000 0.009 0.000 0.828 80 D CB -0.580 nan 40.800 nan 0.000 0.967 80 D HN 0.252 nan 8.370 nan 0.000 0.464 81 L N 0.999 122.226 121.223 0.007 0.000 2.083 81 L HA 0.174 4.514 4.340 0.000 0.000 0.209 81 L C 2.775 179.645 176.870 0.001 0.000 1.083 81 L CA 2.441 57.283 54.840 0.004 0.000 0.752 81 L CB -0.871 41.188 42.059 -0.000 0.000 0.899 81 L HN 0.233 nan 8.230 nan 0.000 0.433 82 G N -1.253 107.548 108.800 0.002 0.000 2.402 82 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 82 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 82 G C 1.687 176.588 174.900 0.002 0.000 1.162 82 G CA 0.835 45.936 45.100 0.001 0.000 0.777 82 G HN 0.347 nan 8.290 nan 0.000 0.539 83 K N 0.759 121.161 120.400 0.003 0.000 2.057 83 K HA 0.159 4.479 4.320 0.000 0.000 0.207 83 K C 3.016 179.618 176.600 0.003 0.000 1.049 83 K CA 1.118 57.407 56.287 0.003 0.000 0.931 83 K CB -0.856 31.646 32.500 0.004 0.000 0.714 83 K HN 0.461 nan 8.250 nan 0.000 0.440 84 A N 0.650 123.472 122.820 0.004 0.000 2.121 84 A HA 0.136 4.456 4.320 0.000 0.000 0.218 84 A C 2.204 179.789 177.584 0.003 0.000 1.154 84 A CA 1.521 53.561 52.037 0.004 0.000 0.679 84 A CB -0.517 18.486 19.000 0.005 0.000 0.795 84 A HN 0.441 nan 8.150 nan 0.000 0.458 85 A N -1.882 120.939 122.820 0.001 0.000 2.275 85 A HA 0.445 4.765 4.320 0.000 0.000 0.212 85 A C 1.640 179.224 177.584 0.001 0.000 1.201 85 A CA 1.018 53.055 52.037 0.000 0.000 0.843 85 A CB -0.766 18.233 19.000 -0.001 0.000 0.873 85 A HN 1.776 nan 8.150 nan 0.000 0.492 86 G N -1.117 107.684 108.800 0.001 0.000 2.141 86 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 86 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 86 G C 0.042 174.943 174.900 0.001 0.000 0.982 86 G CA 0.373 45.474 45.100 0.001 0.000 0.662 86 G HN 0.435 nan 8.290 nan 0.000 0.527 87 L N -0.402 120.822 121.223 0.001 0.000 2.375 87 L HA 0.551 4.891 4.340 0.000 0.000 0.268 87 L C 1.338 178.209 176.870 0.002 0.000 1.058 87 L CA -0.767 54.074 54.840 0.001 0.000 0.803 87 L CB 1.337 43.396 42.059 0.001 0.000 1.212 87 L HN 0.038 nan 8.230 nan 0.000 0.451 88 E N -0.033 120.168 120.200 0.001 0.000 2.474 88 E HA 0.084 4.434 4.350 0.000 0.000 0.195 88 E C 0.174 176.775 176.600 0.002 0.000 1.039 88 E CA 0.041 56.442 56.400 0.002 0.000 0.881 88 E CB 0.600 30.301 29.700 0.001 0.000 0.970 88 E HN 0.489 nan 8.360 nan 0.000 0.486 89 V N -3.387 116.528 119.914 0.002 0.000 3.181 89 V HA 0.949 5.069 4.120 0.000 0.000 0.314 89 V C 0.224 176.319 176.094 0.002 0.000 1.173 89 V CA -1.221 61.080 62.300 0.002 0.000 1.052 89 V CB 1.272 33.096 31.823 0.001 0.000 1.123 89 V HN 0.133 nan 8.190 nan 0.000 0.454 90 A N 0.113 122.935 122.820 0.002 0.000 2.313 90 A HA 0.890 5.210 4.320 0.000 0.000 0.261 90 A C 0.278 177.862 177.584 0.001 0.000 1.090 90 A CA 0.023 52.062 52.037 0.002 0.000 0.807 90 A CB 0.401 19.404 19.000 0.004 0.000 1.055 90 A HN 2.456 nan 8.150 nan 0.000 0.492 91 A N -0.012 122.808 122.820 0.000 0.000 2.408 91 A HA 0.557 4.877 4.320 0.000 0.000 0.295 91 A C 0.728 178.309 177.584 -0.005 0.000 1.040 91 A CA 0.202 52.238 52.037 -0.003 0.000 0.707 91 A CB 0.819 19.816 19.000 -0.005 0.000 1.235 91 A HN 1.817 nan 8.150 nan 0.000 0.418 92 S N 1.168 116.865 115.700 -0.005 0.000 2.428 92 S HA 0.164 4.634 4.470 0.000 0.000 0.230 92 S C 0.746 175.329 174.600 -0.028 0.000 1.014 92 S CA 1.129 59.324 58.200 -0.008 0.000 0.957 92 S CB -0.479 62.721 63.200 0.000 0.000 0.784 92 S HN 2.074 nan 8.310 nan 0.000 0.499 93 S N -1.194 114.486 115.700 -0.032 0.000 2.567 93 S HA 0.719 5.189 4.470 0.000 0.000 0.270 93 S C -1.303 173.274 174.600 -0.039 0.000 1.152 93 S CA -0.824 57.343 58.200 -0.056 0.000 0.835 93 S CB 1.676 64.826 63.200 -0.083 0.000 1.115 93 S HN 0.336 nan 8.310 nan 0.000 0.459 94 V N 0.061 119.949 119.914 -0.044 0.000 3.012 94 V HA 0.924 5.044 4.120 0.000 0.000 0.307 94 V C -0.627 175.450 176.094 -0.028 0.000 1.166 94 V CA -0.405 61.879 62.300 -0.027 0.000 0.974 94 V CB 1.994 33.806 31.823 -0.018 0.000 1.040 94 V HN 1.537 nan 8.190 nan 0.000 0.428 95 A N 3.930 126.740 122.820 -0.018 0.000 2.335 95 A HA 0.840 5.160 4.320 0.000 0.000 0.304 95 A C -0.795 176.786 177.584 -0.005 0.000 1.118 95 A CA -0.486 51.544 52.037 -0.012 0.000 0.757 95 A CB 0.737 19.730 19.000 -0.013 0.000 1.188 95 A HN 0.761 nan 8.150 nan 0.000 0.460 96 I N 4.206 124.776 120.570 -0.001 0.000 2.396 96 I HA 0.084 4.254 4.170 0.000 0.000 0.289 96 I C 0.477 176.596 176.117 0.003 0.000 1.056 96 I CA -0.319 60.983 61.300 0.002 0.000 1.365 96 I CB 0.747 38.749 38.000 0.004 0.000 1.407 96 I HN 0.591 nan 8.210 nan 0.000 0.509 97 I N 4.478 125.050 120.570 0.002 0.000 2.927 97 I HA 0.083 4.254 4.170 0.000 0.000 0.268 97 I C 0.371 176.490 176.117 0.003 0.000 1.153 97 I CA 0.862 62.163 61.300 0.003 0.000 1.459 97 I CB -0.534 37.467 38.000 0.002 0.000 1.149 97 I HN 0.550 nan 8.210 nan 0.000 0.443 98 N N 1.869 120.570 118.700 0.003 0.000 2.577 98 N HA 0.268 5.008 4.740 0.000 0.000 0.275 98 N C -0.052 175.460 175.510 0.003 0.000 1.091 98 N CA -0.004 53.047 53.050 0.003 0.000 0.843 98 N CB 1.482 39.970 38.487 0.002 0.000 1.295 98 N HN 0.227 nan 8.380 nan 0.000 0.530 99 E N 0.243 120.445 120.200 0.003 0.000 2.447 99 E HA 0.320 4.670 4.350 0.000 0.000 0.259 99 E C 1.228 177.829 176.600 0.003 0.000 1.196 99 E CA 0.347 56.749 56.400 0.004 0.000 0.995 99 E CB 0.160 29.863 29.700 0.004 0.000 0.974 99 E HN 0.553 nan 8.360 nan 0.000 0.465 100 G N -1.367 107.435 108.800 0.003 0.000 2.510 100 G HA2 0.369 4.329 3.960 0.000 0.000 0.212 100 G HA3 0.369 4.329 3.960 0.000 0.000 0.212 100 G C 0.658 175.559 174.900 0.002 0.000 1.151 100 G CA 1.319 46.421 45.100 0.003 0.000 0.817 100 G HN 1.146 nan 8.290 nan 0.000 0.534 101 D N -0.061 120.341 120.400 0.003 0.000 2.346 101 D HA 0.668 5.308 4.640 0.000 0.000 0.255 101 D C 1.164 177.466 176.300 0.002 0.000 1.276 101 D CA 0.369 54.370 54.000 0.002 0.000 0.941 101 D CB 0.715 41.516 40.800 0.002 0.000 1.199 101 D HN 0.342 nan 8.370 nan 0.000 0.537 102 A N 0.465 123.286 122.820 0.002 0.000 1.929 102 A HA -0.047 4.273 4.320 0.000 0.000 0.221 102 A C 2.388 179.972 177.584 0.001 0.000 1.211 102 A CA 3.436 55.474 52.037 0.001 0.000 0.657 102 A CB -0.997 18.003 19.000 0.001 0.000 0.827 102 A HN 1.203 nan 8.150 nan 0.000 0.462 103 E N -0.158 120.042 120.200 0.000 0.000 2.023 103 E HA -0.292 4.058 4.350 0.000 0.000 0.196 103 E C 1.787 178.387 176.600 -0.001 0.000 1.003 103 E CA 1.785 58.184 56.400 -0.001 0.000 0.809 103 E CB -1.012 nan 29.700 nan 0.000 0.755 103 E HN 0.857 nan 8.360 nan 0.000 0.449 104 E N -0.330 119.870 120.200 0.000 0.000 2.097 104 E HA -0.156 4.194 4.350 0.000 0.000 0.196 104 E C 2.249 178.850 176.600 0.001 0.000 1.000 104 E CA 1.200 57.600 56.400 0.001 0.000 0.804 104 E CB -0.226 29.476 29.700 0.002 0.000 0.740 104 E HN 0.387 nan 8.360 nan 0.000 0.454 105 L N 1.659 122.883 121.223 0.002 0.000 1.976 105 L HA -0.237 4.103 4.340 0.000 0.000 0.209 105 L C 2.530 179.400 176.870 0.000 0.000 1.071 105 L CA 2.950 57.792 54.840 0.003 0.000 0.746 105 L CB -0.878 41.183 42.059 0.003 0.000 0.890 105 L HN 0.023 nan 8.230 nan 0.000 0.432 106 K N -1.137 119.262 120.400 -0.001 0.000 2.113 106 K HA -0.151 4.169 4.320 0.000 0.000 0.208 106 K C 1.967 178.562 176.600 -0.007 0.000 1.047 106 K CA 2.293 58.578 56.287 -0.004 0.000 0.928 106 K CB -1.808 30.689 32.500 -0.004 0.000 0.716 106 K HN 0.402 nan 8.250 nan 0.000 0.446 107 V N 0.287 120.198 119.914 -0.006 0.000 2.283 107 V HA -0.155 3.965 4.120 0.000 0.000 0.243 107 V C 2.448 178.536 176.094 -0.009 0.000 1.039 107 V CA 1.525 63.820 62.300 -0.008 0.000 1.016 107 V CB -0.442 31.378 31.823 -0.006 0.000 0.650 107 V HN 0.530 nan 8.190 nan 0.000 0.449 108 L N 0.062 121.283 121.223 -0.004 0.000 2.079 108 L HA -0.161 4.179 4.340 0.000 0.000 0.210 108 L C 2.164 179.031 176.870 -0.005 0.000 1.081 108 L CA 1.892 56.733 54.840 0.000 0.000 0.752 108 L CB -0.527 41.537 42.059 0.007 0.000 0.896 108 L HN 0.234 nan 8.230 nan 0.000 0.433 109 I N -0.413 120.152 120.570 -0.008 0.000 2.226 109 I HA -0.259 3.911 4.170 0.000 0.000 0.245 109 I C 2.869 178.966 176.117 -0.033 0.000 1.100 109 I CA 1.400 62.691 61.300 -0.016 0.000 1.374 109 I CB -0.947 37.046 38.000 -0.011 0.000 1.057 109 I HN 0.450 nan 8.210 nan 0.000 0.413 110 E N 1.629 121.811 120.200 -0.030 0.000 2.051 110 E HA -0.284 4.066 4.350 0.000 0.000 0.192 110 E C 2.447 179.015 176.600 -0.054 0.000 0.991 110 E CA 2.137 58.513 56.400 -0.040 0.000 0.799 110 E CB -1.047 28.635 29.700 -0.030 0.000 0.748 110 E HN 0.578 nan 8.360 nan 0.000 0.449 111 K N 0.424 120.799 120.400 -0.042 0.000 2.103 111 K HA 0.041 4.361 4.320 0.000 0.000 0.207 111 K C 2.555 179.110 176.600 -0.075 0.000 1.048 111 K CA 1.519 57.778 56.287 -0.047 0.000 0.930 111 K CB -1.116 nan 32.500 nan 0.000 0.716 111 K HN 0.373 nan 8.250 nan 0.000 0.444 112 V N 1.756 121.629 119.914 -0.069 0.000 2.323 112 V HA -0.264 3.856 4.120 0.000 0.000 0.244 112 V C 2.347 178.306 176.094 -0.226 0.000 1.041 112 V CA 1.897 64.135 62.300 -0.103 0.000 1.025 112 V CB -0.819 30.993 31.823 -0.019 0.000 0.656 112 V HN 0.727 nan 8.190 nan 0.000 0.451 113 N N -0.095 118.506 118.700 -0.165 0.000 2.348 113 N HA -0.155 4.585 4.740 0.000 0.000 0.185 113 N C 1.845 177.236 175.510 -0.199 0.000 1.019 113 N CA 1.348 54.290 53.050 -0.179 0.000 0.880 113 N CB -0.735 37.687 38.487 -0.108 0.000 0.965 113 N HN 0.665 nan 8.380 nan 0.000 0.437 114 V N 0.443 120.248 119.914 -0.182 0.000 2.407 114 V HA 0.067 4.187 4.120 0.000 0.000 0.248 114 V C 1.340 177.294 176.094 -0.233 0.000 1.055 114 V CA 1.618 63.820 62.300 -0.164 0.000 1.049 114 V CB -0.552 nan 31.823 nan 0.000 0.662 114 V HN 0.291 nan 8.190 nan 0.000 0.455 115 L N 0.000 120.997 121.223 -0.377 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.511 54.840 -0.548 0.000 0.813 115 L CB 0.000 41.551 42.059 -0.847 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502