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 2pkd_1_F DATA FIRST_RESID 5 DATA SEQUENCE EIFTVNGILG ESVTFPVNIQ EPRQVKIIAW TSKTSVAYVT PGDSETAPVV DATA SEQUENCE TVTHRNYYER IHALGPNYNL VISDLRMEDA GDYKADINTQ ADPYTTTKRY DATA SEQUENCE NLQIYRR 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.599 176.600 -0.001 0.000 1.382 5 E CA 0.000 56.404 56.400 0.006 0.000 0.976 5 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 6 I N 3.144 123.713 120.570 -0.001 0.000 2.680 6 I HA 0.011 4.181 4.170 0.000 0.000 0.286 6 I C -0.062 176.082 176.117 0.045 0.000 1.144 6 I CA 0.141 61.449 61.300 0.014 0.000 1.370 6 I CB -0.190 37.833 38.000 0.037 0.000 1.420 6 I HN 0.073 nan 8.210 nan 0.000 0.540 7 F N 7.098 126.991 119.950 -0.096 0.000 2.467 7 F HA 0.176 4.703 4.527 0.000 0.000 0.362 7 F C 0.700 176.569 175.800 0.115 0.000 1.090 7 F CA -0.130 57.867 58.000 -0.006 0.000 1.202 7 F CB 0.624 39.598 39.000 -0.043 0.000 1.113 7 F HN 0.318 nan 8.300 nan 0.000 0.541 8 T N 6.191 120.553 114.554 -0.320 0.000 2.817 8 T HA 0.496 4.846 4.350 0.000 0.000 0.293 8 T C -0.589 174.068 174.700 -0.072 0.000 0.964 8 T CA -0.511 61.528 62.100 -0.102 0.000 1.085 8 T CB 1.029 69.833 68.868 -0.106 0.000 0.921 8 T HN 0.347 nan 8.240 nan 0.000 0.502 9 V N 4.468 124.433 119.914 0.084 0.000 2.444 9 V HA 0.427 4.547 4.120 0.000 0.000 0.294 9 V C -0.318 175.772 176.094 -0.006 0.000 1.022 9 V CA -1.153 61.160 62.300 0.021 0.000 0.850 9 V CB 1.591 33.255 31.823 -0.266 0.000 0.992 9 V HN 0.762 nan 8.190 nan 0.000 0.426 10 N N 3.234 121.951 118.700 0.028 0.000 2.419 10 N HA 0.660 5.400 4.740 0.000 0.000 0.277 10 N C 0.112 175.669 175.510 0.078 0.000 1.006 10 N CA -0.016 53.110 53.050 0.126 0.000 0.923 10 N CB 2.503 41.078 38.487 0.147 0.000 1.140 10 N HN 0.915 nan 8.380 nan 0.000 0.488 11 G N 0.585 109.450 108.800 0.108 0.000 2.600 11 G HA2 0.698 4.658 3.960 0.000 0.000 0.303 11 G HA3 0.698 4.658 3.960 0.000 0.000 0.303 11 G C -0.856 174.130 174.900 0.143 0.000 1.253 11 G CA -0.329 44.814 45.100 0.072 0.000 0.974 11 G HN 0.363 nan 8.290 nan 0.000 0.483 12 I N 0.222 120.847 120.570 0.093 0.000 2.404 12 I HA 0.291 4.462 4.170 0.000 0.000 0.293 12 I C 0.035 176.192 176.117 0.067 0.000 0.992 12 I CA -0.742 60.618 61.300 0.100 0.000 1.149 12 I CB 1.900 39.937 38.000 0.062 0.000 1.315 12 I HN 0.415 nan 8.210 nan 0.000 0.446 13 L N 7.153 128.416 121.223 0.067 0.000 2.578 13 L HA 0.350 4.690 4.340 0.000 0.000 0.279 13 L C 1.154 178.045 176.870 0.034 0.000 1.227 13 L CA 1.624 56.489 54.840 0.042 0.000 0.900 13 L CB -0.226 41.854 42.059 0.035 0.000 1.144 13 L HN 0.910 nan 8.230 nan 0.000 0.496 14 G N 2.248 111.065 108.800 0.029 0.000 2.213 14 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 14 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 14 G C 0.449 175.365 174.900 0.025 0.000 0.991 14 G CA 0.251 45.366 45.100 0.025 0.000 0.629 14 G HN 0.638 nan 8.290 nan 0.000 0.517 15 E N 0.059 120.276 120.200 0.028 0.000 2.754 15 E HA 0.713 5.064 4.350 0.000 0.000 0.224 15 E C 0.479 177.095 176.600 0.026 0.000 0.851 15 E CA 0.221 56.634 56.400 0.022 0.000 1.047 15 E CB 1.077 30.788 29.700 0.018 0.000 1.584 15 E HN 0.668 nan 8.360 nan 0.000 0.429 16 S N -0.715 114.995 115.700 0.016 0.000 2.677 16 S HA 0.715 5.185 4.470 0.000 0.000 0.304 16 S C -0.763 173.839 174.600 0.003 0.000 1.108 16 S CA -0.688 57.524 58.200 0.020 0.000 0.944 16 S CB 1.811 65.017 63.200 0.009 0.000 1.127 16 S HN 0.260 nan 8.310 nan 0.000 0.511 17 V N 0.802 120.716 119.914 0.000 0.000 3.012 17 V HA 0.695 4.815 4.120 0.000 0.000 0.307 17 V C -1.249 174.813 176.094 -0.053 0.000 1.166 17 V CA -0.283 61.986 62.300 -0.051 0.000 0.974 17 V CB 2.373 34.132 31.823 -0.107 0.000 1.040 17 V HN 1.164 nan 8.190 nan 0.000 0.428 18 T N 6.235 120.733 114.554 -0.094 0.000 2.779 18 T HA 0.594 4.944 4.350 0.000 0.000 0.280 18 T C -0.747 173.867 174.700 -0.144 0.000 0.987 18 T CA 0.073 62.142 62.100 -0.051 0.000 0.966 18 T CB 0.756 69.608 68.868 -0.027 0.000 0.933 18 T HN 0.391 nan 8.240 nan 0.000 0.442 19 F N 5.203 125.026 119.950 -0.213 0.000 2.411 19 F HA 0.344 4.871 4.527 0.000 0.000 0.350 19 F C -1.701 174.026 175.800 -0.121 0.000 1.114 19 F CA -2.462 55.381 58.000 -0.262 0.000 1.135 19 F CB 1.260 39.928 39.000 -0.553 0.000 1.120 19 F HN 0.283 nan 8.300 nan 0.000 0.495 20 P HA 0.050 nan 4.420 nan 0.000 0.281 20 P C 0.277 177.688 177.300 0.186 0.000 1.286 20 P CA 0.052 63.144 63.100 -0.014 0.000 0.772 20 P CB 1.589 33.081 31.700 -0.346 0.000 0.862 21 V N 0.872 120.918 119.914 0.221 0.000 3.013 21 V HA 0.192 4.312 4.120 0.000 0.000 0.238 21 V C 0.479 176.657 176.094 0.140 0.000 1.161 21 V CA 0.535 62.980 62.300 0.243 0.000 1.170 21 V CB -1.585 30.432 31.823 0.324 0.000 0.917 21 V HN 0.512 nan 8.190 nan 0.000 0.478 22 N N 1.663 120.442 118.700 0.132 0.000 2.727 22 N HA -0.127 4.613 4.740 0.000 0.000 0.251 22 N C -0.434 175.133 175.510 0.095 0.000 1.040 22 N CA 0.519 53.625 53.050 0.094 0.000 0.712 22 N CB -1.174 37.345 38.487 0.053 0.000 0.912 22 N HN 0.484 nan 8.380 nan 0.000 0.545 23 I N 1.382 122.035 120.570 0.139 0.000 2.483 23 I HA -0.059 4.111 4.170 0.000 0.000 0.291 23 I C 1.509 177.688 176.117 0.103 0.000 1.112 23 I CA 0.872 62.238 61.300 0.110 0.000 1.350 23 I CB 0.804 38.880 38.000 0.126 0.000 1.419 23 I HN 0.378 nan 8.210 nan 0.000 0.523 24 Q N 3.462 123.298 119.800 0.060 0.000 2.392 24 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 24 Q C 0.382 176.409 176.000 0.045 0.000 0.917 24 Q CA 0.498 56.332 55.803 0.052 0.000 0.939 24 Q CB 0.308 29.068 28.738 0.036 0.000 1.063 24 Q HN 0.466 nan 8.270 nan 0.000 0.516 25 E N 0.665 120.888 120.200 0.039 0.000 2.989 25 E HA 0.094 4.444 4.350 0.000 0.000 0.224 25 E C -1.883 174.743 176.600 0.044 0.000 1.175 25 E CA -1.997 54.421 56.400 0.030 0.000 1.300 25 E CB 0.549 30.251 29.700 0.004 0.000 1.422 25 E HN 0.043 nan 8.360 nan 0.000 0.439 26 P HA -0.191 nan 4.420 nan 0.000 0.223 26 P C 0.576 177.958 177.300 0.136 0.000 1.144 26 P CA 0.845 64.052 63.100 0.180 0.000 0.783 26 P CB 0.253 32.091 31.700 0.231 0.000 0.771 27 R N 0.183 120.729 120.500 0.077 0.000 2.297 27 R HA 0.049 4.389 4.340 0.000 0.000 0.197 27 R C 1.856 178.173 176.300 0.029 0.000 0.943 27 R CA 0.468 56.603 56.100 0.059 0.000 1.038 27 R CB -1.066 29.262 30.300 0.046 0.000 0.957 27 R HN 0.278 nan 8.270 nan 0.000 0.484 28 Q N 1.387 121.191 119.800 0.006 0.000 2.398 28 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 28 Q C 0.424 176.396 176.000 -0.048 0.000 0.932 28 Q CA 0.094 55.887 55.803 -0.016 0.000 0.916 28 Q CB 0.593 29.317 28.738 -0.024 0.000 1.024 28 Q HN 0.174 nan 8.270 nan 0.000 0.504 29 V N 0.776 120.632 119.914 -0.096 0.000 2.530 29 V HA 0.201 4.321 4.120 0.000 0.000 0.282 29 V C 0.107 176.146 176.094 -0.092 0.000 1.048 29 V CA -0.161 62.035 62.300 -0.174 0.000 0.997 29 V CB 1.483 33.028 31.823 -0.464 0.000 0.987 29 V HN 0.328 nan 8.190 nan 0.000 0.477 30 K N 5.525 125.884 120.400 -0.068 0.000 2.172 30 K HA 0.465 4.785 4.320 0.000 0.000 0.203 30 K C 0.286 176.872 176.600 -0.024 0.000 1.040 30 K CA 0.837 57.107 56.287 -0.028 0.000 0.974 30 K CB 0.524 33.013 32.500 -0.019 0.000 0.857 30 K HN 0.705 nan 8.250 nan 0.000 0.464 31 I N 0.453 120.996 120.570 -0.044 0.000 2.787 31 I HA 0.307 4.477 4.170 0.000 0.000 0.294 31 I C -1.923 174.183 176.117 -0.018 0.000 1.365 31 I CA -0.893 60.402 61.300 -0.008 0.000 1.029 31 I CB 1.924 39.911 38.000 -0.021 0.000 1.313 31 I HN -0.040 nan 8.210 nan 0.000 0.431 32 I N 6.755 127.357 120.570 0.052 0.000 2.389 32 I HA 0.547 4.717 4.170 0.000 0.000 0.288 32 I C -0.051 176.141 176.117 0.126 0.000 0.999 32 I CA -0.656 60.650 61.300 0.010 0.000 1.129 32 I CB 1.864 39.874 38.000 0.017 0.000 1.288 32 I HN 0.621 nan 8.210 nan 0.000 0.444 33 A N 6.768 129.612 122.820 0.041 0.000 2.253 33 A HA 0.541 4.861 4.320 0.000 0.000 0.316 33 A C -1.462 176.074 177.584 -0.081 0.000 1.327 33 A CA -0.301 51.835 52.037 0.164 0.000 0.917 33 A CB 0.111 19.268 19.000 0.261 0.000 1.162 33 A HN 0.701 nan 8.150 nan 0.000 0.535 34 W N 1.999 123.251 121.300 -0.081 0.000 2.390 34 W HA 0.539 5.199 4.660 0.000 0.000 0.312 34 W C 0.605 177.014 176.519 -0.183 0.000 1.123 34 W CA 0.176 57.444 57.345 -0.130 0.000 1.202 34 W CB 1.991 31.330 29.460 -0.202 0.000 1.251 34 W HN 0.762 nan 8.180 nan 0.000 0.511 35 T N -0.485 114.117 114.554 0.081 0.000 2.906 35 T HA 0.812 5.162 4.350 0.000 0.000 0.295 35 T C -0.438 174.180 174.700 -0.137 0.000 1.075 35 T CA -0.645 61.431 62.100 -0.040 0.000 1.005 35 T CB 2.300 71.145 68.868 -0.038 0.000 1.136 35 T HN 0.328 nan 8.240 nan 0.000 0.498 36 S N -0.179 115.363 115.700 -0.263 0.000 4.294 36 S HA 0.402 4.872 4.470 0.000 0.000 0.254 36 S C 0.942 175.403 174.600 -0.232 0.000 1.087 36 S CA -0.498 57.430 58.200 -0.454 0.000 1.452 36 S CB 0.268 62.899 63.200 -0.949 0.000 1.502 36 S HN 0.757 nan 8.310 nan 0.000 0.698 37 K N 0.762 121.040 120.400 -0.202 0.000 2.097 37 K HA 0.008 4.328 4.320 0.000 0.000 0.206 37 K C 0.735 177.275 176.600 -0.101 0.000 1.049 37 K CA 1.680 57.898 56.287 -0.116 0.000 0.933 37 K CB -0.330 32.108 32.500 -0.102 0.000 0.717 37 K HN 0.714 nan 8.250 nan 0.000 0.442 38 T N -1.885 112.600 114.554 -0.115 0.000 2.949 38 T HA 0.300 4.650 4.350 0.000 0.000 0.287 38 T C 0.170 174.837 174.700 -0.054 0.000 1.034 38 T CA -0.977 61.068 62.100 -0.091 0.000 1.018 38 T CB 1.661 70.351 68.868 -0.297 0.000 1.135 38 T HN 0.119 nan 8.240 nan 0.000 0.532 39 S N 0.095 115.795 115.700 -0.001 0.000 2.566 39 S HA 0.224 4.695 4.470 0.000 0.000 0.280 39 S C 0.712 175.265 174.600 -0.078 0.000 1.343 39 S CA -0.392 57.779 58.200 -0.049 0.000 1.036 39 S CB 0.365 63.537 63.200 -0.047 0.000 0.866 39 S HN 0.658 nan 8.310 nan 0.000 0.526 40 V N 1.702 121.492 119.914 -0.206 0.000 3.001 40 V HA 0.683 4.803 4.120 0.000 0.000 0.228 40 V C 0.856 176.774 176.094 -0.293 0.000 1.204 40 V CA 0.777 62.824 62.300 -0.421 0.000 1.247 40 V CB -0.449 31.027 31.823 -0.578 0.000 1.093 40 V HN 1.283 nan 8.190 nan 0.000 0.504 41 A N -1.460 121.204 122.820 -0.259 0.000 2.597 41 A HA 0.742 5.062 4.320 0.000 0.000 0.292 41 A C -2.192 175.279 177.584 -0.190 0.000 1.057 41 A CA -0.433 51.478 52.037 -0.210 0.000 0.674 41 A CB 0.768 19.670 19.000 -0.164 0.000 1.278 41 A HN 0.218 nan 8.150 nan 0.000 0.416 42 Y N -0.229 120.147 120.300 0.127 0.000 2.446 42 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 42 Y C 0.066 176.064 175.900 0.162 0.000 1.055 42 Y CA -0.922 57.268 58.100 0.150 0.000 1.101 42 Y CB 2.320 40.836 38.460 0.094 0.000 1.221 42 Y HN 0.423 nan 8.280 nan 0.000 0.460 43 V N 2.125 122.267 119.914 0.380 0.000 2.487 43 V HA 0.516 4.636 4.120 0.000 0.000 0.298 43 V C -0.292 175.985 176.094 0.306 0.000 1.028 43 V CA -0.499 62.001 62.300 0.332 0.000 0.860 43 V CB 1.784 33.864 31.823 0.428 0.000 0.991 43 V HN 0.890 nan 8.190 nan 0.000 0.427 44 T N 5.902 120.616 114.554 0.268 0.000 2.901 44 T HA 0.659 5.009 4.350 0.000 0.000 0.293 44 T C -2.984 171.870 174.700 0.258 0.000 1.084 44 T CA -2.031 60.201 62.100 0.219 0.000 1.008 44 T CB 2.435 71.378 68.868 0.125 0.000 1.170 44 T HN 0.420 nan 8.240 nan 0.000 0.509 45 P HA 0.340 nan 4.420 nan 0.000 0.276 45 P C 0.103 177.470 177.300 0.112 0.000 1.235 45 P CA -0.140 63.091 63.100 0.218 0.000 0.772 45 P CB 0.754 32.573 31.700 0.199 0.000 0.871 46 G N 2.322 111.165 108.800 0.071 0.000 2.783 46 G HA2 0.201 4.161 3.960 0.000 0.000 0.182 46 G HA3 0.201 4.161 3.960 0.000 0.000 0.182 46 G C -0.284 174.638 174.900 0.036 0.000 1.516 46 G CA -0.233 44.892 45.100 0.043 0.000 1.079 46 G HN 0.547 nan 8.290 nan 0.000 0.573 47 D N -2.680 117.734 120.400 0.023 0.000 2.623 47 D HA 0.310 4.950 4.640 0.000 0.000 0.252 47 D C 0.625 176.933 176.300 0.013 0.000 1.294 47 D CA -0.173 53.839 54.000 0.020 0.000 0.824 47 D CB 0.864 41.675 40.800 0.017 0.000 1.070 47 D HN 0.089 nan 8.370 nan 0.000 0.487 48 S N -0.474 115.231 115.700 0.008 0.000 2.730 48 S HA 0.095 4.565 4.470 0.000 0.000 0.244 48 S C 1.194 175.789 174.600 -0.007 0.000 1.022 48 S CA -0.451 57.748 58.200 -0.001 0.000 1.014 48 S CB 0.456 63.652 63.200 -0.006 0.000 0.963 48 S HN 0.192 nan 8.310 nan 0.000 0.540 49 E N 1.417 121.616 120.200 -0.002 0.000 2.250 49 E HA -0.003 4.347 4.350 0.000 0.000 0.192 49 E C 1.249 177.832 176.600 -0.028 0.000 0.986 49 E CA 0.574 56.977 56.400 0.006 0.000 0.849 49 E CB 0.029 29.746 29.700 0.028 0.000 0.797 49 E HN 0.313 nan 8.360 nan 0.000 0.482 50 T N 0.317 114.848 114.554 -0.038 0.000 3.928 50 T HA 0.199 4.549 4.350 0.000 0.000 0.247 50 T C -0.165 174.486 174.700 -0.081 0.000 0.955 50 T CA 0.284 62.339 62.100 -0.076 0.000 0.935 50 T CB -0.731 68.112 68.868 -0.043 0.000 1.180 50 T HN 0.066 nan 8.240 nan 0.000 0.660 51 A N 2.510 125.281 122.820 -0.082 0.000 3.156 51 A HA 0.607 4.927 4.320 0.000 0.000 0.311 51 A C -2.833 174.707 177.584 -0.074 0.000 1.129 51 A CA -1.231 50.763 52.037 -0.072 0.000 0.809 51 A CB 0.712 19.691 19.000 -0.036 0.000 1.257 51 A HN 0.419 nan 8.150 nan 0.000 0.491 52 P HA 0.229 nan 4.420 nan 0.000 0.268 52 P C -0.132 177.165 177.300 -0.005 0.000 1.208 52 P CA -0.007 63.035 63.100 -0.097 0.000 0.777 52 P CB 0.818 32.360 31.700 -0.264 0.000 0.875 53 V N 3.199 123.143 119.914 0.051 0.000 2.406 53 V HA 0.143 4.263 4.120 0.000 0.000 0.272 53 V C 0.277 176.422 176.094 0.084 0.000 1.043 53 V CA -0.361 61.974 62.300 0.058 0.000 0.915 53 V CB 1.368 33.228 31.823 0.061 0.000 0.988 53 V HN 0.216 nan 8.190 nan 0.000 0.466 54 V N 4.591 124.539 119.914 0.056 0.000 2.370 54 V HA 0.376 4.496 4.120 0.000 0.000 0.279 54 V C 0.355 176.483 176.094 0.057 0.000 1.029 54 V CA -0.201 62.130 62.300 0.051 0.000 0.870 54 V CB 1.756 33.568 31.823 -0.017 0.000 0.984 54 V HN 0.958 nan 8.190 nan 0.000 0.451 55 T N 4.841 119.459 114.554 0.106 0.000 2.772 55 T HA 0.459 4.810 4.350 0.000 0.000 0.288 55 T C -0.150 174.602 174.700 0.087 0.000 0.994 55 T CA -0.332 61.836 62.100 0.113 0.000 0.951 55 T CB 1.372 70.359 68.868 0.197 0.000 0.933 55 T HN 0.316 nan 8.240 nan 0.000 0.447 56 V N 4.079 124.039 119.914 0.077 0.000 2.546 56 V HA 0.361 4.481 4.120 0.000 0.000 0.284 56 V C 1.378 177.590 176.094 0.196 0.000 1.050 56 V CA -0.270 62.097 62.300 0.113 0.000 0.981 56 V CB 1.292 33.238 31.823 0.205 0.000 0.990 56 V HN 1.116 nan 8.190 nan 0.000 0.474 57 T N -0.596 114.034 114.554 0.127 0.000 3.145 57 T HA 0.246 4.596 4.350 0.000 0.000 0.281 57 T C 0.056 174.849 174.700 0.155 0.000 1.003 57 T CA -0.071 62.097 62.100 0.113 0.000 0.901 57 T CB -0.225 68.591 68.868 -0.085 0.000 1.112 57 T HN 0.683 nan 8.240 nan 0.000 0.535 58 H N 1.179 120.281 119.070 0.054 0.000 2.954 58 H HA 0.354 4.910 4.556 0.000 0.000 0.361 58 H C 0.894 175.918 175.328 -0.507 0.000 1.122 58 H CA -0.570 55.422 56.048 -0.094 0.000 1.217 58 H CB 2.249 32.033 29.762 0.037 0.000 1.776 58 H HN 0.117 nan 8.280 nan 0.000 0.533 59 R N 3.116 123.007 120.500 -1.014 0.000 2.117 59 R HA -0.147 4.193 4.340 0.000 0.000 0.243 59 R C 0.929 176.887 176.300 -0.570 0.000 1.143 59 R CA 2.173 57.441 56.100 -1.387 0.000 0.968 59 R CB -0.620 29.236 30.300 -0.741 0.000 0.863 59 R HN 0.556 nan 8.270 nan 0.000 0.444 60 N N -0.760 117.910 118.700 -0.050 0.000 2.192 60 N HA -0.196 4.544 4.740 0.000 0.000 0.188 60 N C 0.642 175.932 175.510 -0.368 0.000 1.013 60 N CA 1.459 54.358 53.050 -0.252 0.000 0.863 60 N CB -0.148 38.051 38.487 -0.480 0.000 0.990 60 N HN 0.370 nan 8.380 nan 0.000 0.430 61 Y N -0.976 119.281 120.300 -0.073 0.000 2.467 61 Y HA 0.186 4.736 4.550 0.000 0.000 0.250 61 Y C -0.142 175.794 175.900 0.060 0.000 1.155 61 Y CA -0.622 57.464 58.100 -0.023 0.000 1.249 61 Y CB 0.072 38.516 38.460 -0.026 0.000 1.146 61 Y HN 0.003 nan 8.280 nan 0.000 0.524 62 Y N 2.584 122.947 120.300 0.106 0.000 2.802 62 Y HA -0.165 4.385 4.550 0.000 0.000 0.333 62 Y C 0.871 176.777 175.900 0.011 0.000 1.244 62 Y CA 0.131 58.257 58.100 0.044 0.000 1.558 62 Y CB 0.186 38.662 38.460 0.026 0.000 1.233 62 Y HN 0.403 nan 8.280 nan 0.000 0.547 63 E N 0.783 121.058 120.200 0.125 0.000 4.028 63 E HA -0.285 4.065 4.350 0.000 0.000 0.343 63 E C 0.607 177.183 176.600 -0.041 0.000 0.700 63 E CA 0.895 57.310 56.400 0.025 0.000 1.288 63 E CB -0.810 28.932 29.700 0.070 0.000 1.677 63 E HN 0.768 nan 8.360 nan 0.000 0.424 64 R N 0.207 120.680 120.500 -0.046 0.000 2.432 64 R HA 0.252 4.592 4.340 0.000 0.000 0.260 64 R C 0.355 176.508 176.300 -0.244 0.000 0.935 64 R CA -0.039 56.036 56.100 -0.042 0.000 1.080 64 R CB 0.767 31.119 30.300 0.086 0.000 1.155 64 R HN -0.018 nan 8.270 nan 0.000 0.531 65 I N 1.126 121.419 120.570 -0.462 0.000 2.493 65 I HA 0.344 4.515 4.170 0.000 0.000 0.298 65 I C -0.026 175.654 176.117 -0.728 0.000 0.998 65 I CA -0.709 60.321 61.300 -0.449 0.000 1.137 65 I CB 1.442 39.266 38.000 -0.294 0.000 1.310 65 I HN 0.086 nan 8.210 nan 0.000 0.445 66 H N 3.403 122.409 119.070 -0.107 0.000 3.029 66 H HA 0.683 5.239 4.556 0.000 0.000 0.358 66 H C -0.944 174.323 175.328 -0.103 0.000 1.129 66 H CA -0.775 55.227 56.048 -0.078 0.000 1.230 66 H CB 2.219 31.948 29.762 -0.054 0.000 1.827 66 H HN 0.708 nan 8.280 nan 0.000 0.530 67 A N 2.294 125.130 122.820 0.026 0.000 2.330 67 A HA 0.634 4.954 4.320 0.000 0.000 0.329 67 A C -1.074 176.489 177.584 -0.035 0.000 1.135 67 A CA -0.650 51.375 52.037 -0.020 0.000 0.817 67 A CB 1.220 20.210 19.000 -0.017 0.000 1.269 67 A HN 0.317 nan 8.150 nan 0.000 0.469 68 L N 1.088 122.278 121.223 -0.055 0.000 2.322 68 L HA 0.673 5.013 4.340 0.000 0.000 0.281 68 L C 0.732 177.519 176.870 -0.139 0.000 1.014 68 L CA -0.077 54.722 54.840 -0.068 0.000 0.815 68 L CB 1.364 43.405 42.059 -0.030 0.000 1.247 68 L HN 0.860 nan 8.230 nan 0.000 0.421 69 G N 2.608 111.326 108.800 -0.136 0.000 2.432 69 G HA2 0.686 4.646 3.960 0.000 0.000 0.331 69 G HA3 0.686 4.646 3.960 0.000 0.000 0.331 69 G C -2.267 172.583 174.900 -0.084 0.000 1.170 69 G CA -0.959 44.037 45.100 -0.174 0.000 0.943 69 G HN 0.521 nan 8.290 nan 0.000 0.483 70 P HA 0.066 nan 4.420 nan 0.000 0.266 70 P C 0.348 177.645 177.300 -0.005 0.000 1.381 70 P CA -0.109 62.950 63.100 -0.068 0.000 0.940 70 P CB 0.226 31.929 31.700 0.005 0.000 1.435 71 N N -1.017 117.689 118.700 0.011 0.000 2.422 71 N HA -0.115 4.625 4.740 0.000 0.000 0.181 71 N C 0.091 175.764 175.510 0.272 0.000 1.080 71 N CA -0.160 52.967 53.050 0.128 0.000 0.893 71 N CB -1.036 37.502 38.487 0.085 0.000 0.973 71 N HN -0.099 nan 8.380 nan 0.000 0.456 72 Y N -1.838 118.509 120.300 0.077 0.000 4.668 72 Y HA -0.283 4.267 4.550 0.000 0.000 0.234 72 Y C -0.377 175.615 175.900 0.153 0.000 1.056 72 Y CA 0.118 58.288 58.100 0.117 0.000 2.025 72 Y CB -2.644 35.895 38.460 0.131 0.000 1.613 72 Y HN 0.151 nan 8.280 nan 0.000 0.653 73 N N 1.124 119.930 118.700 0.176 0.000 2.407 73 N HA 0.276 5.016 4.740 0.000 0.000 0.250 73 N C -0.267 175.283 175.510 0.067 0.000 1.236 73 N CA 0.008 53.142 53.050 0.141 0.000 0.879 73 N CB 0.590 39.121 38.487 0.074 0.000 1.088 73 N HN 0.268 nan 8.380 nan 0.000 0.450 74 L N 2.310 123.529 121.223 -0.006 0.000 2.322 74 L HA 0.441 4.781 4.340 0.000 0.000 0.281 74 L C -0.950 175.850 176.870 -0.118 0.000 1.014 74 L CA -0.675 54.019 54.840 -0.244 0.000 0.815 74 L CB 1.598 43.101 42.059 -0.925 0.000 1.247 74 L HN 0.213 nan 8.230 nan 0.000 0.421 75 V N 6.097 125.969 119.914 -0.070 0.000 2.435 75 V HA 0.466 4.586 4.120 0.000 0.000 0.290 75 V C 0.078 176.195 176.094 0.039 0.000 1.030 75 V CA -0.495 61.824 62.300 0.031 0.000 0.881 75 V CB 1.486 33.352 31.823 0.071 0.000 0.983 75 V HN 0.534 nan 8.190 nan 0.000 0.445 76 I N 4.371 124.976 120.570 0.058 0.000 2.378 76 I HA 0.537 4.707 4.170 0.000 0.000 0.291 76 I C 0.360 176.549 176.117 0.121 0.000 0.992 76 I CA -0.127 61.216 61.300 0.071 0.000 1.154 76 I CB 1.927 39.961 38.000 0.057 0.000 1.315 76 I HN 0.721 nan 8.210 nan 0.000 0.448 77 S N 2.470 118.270 115.700 0.166 0.000 2.704 77 S HA 0.417 4.887 4.470 0.000 0.000 0.305 77 S C -0.222 174.441 174.600 0.105 0.000 1.107 77 S CA -0.715 57.568 58.200 0.138 0.000 0.993 77 S CB 1.672 64.990 63.200 0.195 0.000 1.110 77 S HN 0.774 nan 8.310 nan 0.000 0.534 78 D N -0.060 120.384 120.400 0.073 0.000 2.802 78 D HA -0.160 4.480 4.640 0.000 0.000 0.229 78 D C -0.735 175.593 176.300 0.046 0.000 1.203 78 D CA 0.385 54.417 54.000 0.052 0.000 0.712 78 D CB -1.537 39.295 40.800 0.053 0.000 0.973 78 D HN 0.598 nan 8.370 nan 0.000 0.407 79 L N 1.207 122.458 121.223 0.047 0.000 2.453 79 L HA 0.250 4.590 4.340 0.000 0.000 0.272 79 L C 1.539 178.426 176.870 0.028 0.000 1.182 79 L CA 0.203 55.071 54.840 0.047 0.000 0.858 79 L CB 0.536 42.626 42.059 0.051 0.000 1.120 79 L HN 0.146 nan 8.230 nan 0.000 0.474 80 R N 2.407 122.918 120.500 0.017 0.000 2.828 80 R HA 0.379 4.719 4.340 0.000 0.000 0.264 80 R C 0.675 176.977 176.300 0.002 0.000 1.022 80 R CA -1.056 55.042 56.100 -0.002 0.000 1.021 80 R CB 0.934 31.215 30.300 -0.032 0.000 1.163 80 R HN 0.479 nan 8.270 nan 0.000 0.494 81 M N 0.919 120.513 119.600 -0.009 0.000 2.149 81 M HA -0.134 4.346 4.480 0.000 0.000 0.261 81 M C 1.082 177.376 176.300 -0.010 0.000 1.064 81 M CA 1.818 57.109 55.300 -0.014 0.000 1.102 81 M CB -0.724 31.864 32.600 -0.021 0.000 1.369 81 M HN 0.570 nan 8.290 nan 0.000 0.408 82 E N 0.160 120.347 120.200 -0.021 0.000 2.478 82 E HA -0.109 4.241 4.350 0.000 0.000 0.198 82 E C 1.330 177.928 176.600 -0.003 0.000 1.046 82 E CA 0.529 56.911 56.400 -0.031 0.000 0.870 82 E CB -0.279 29.380 29.700 -0.069 0.000 0.818 82 E HN 0.399 nan 8.360 nan 0.000 0.527 83 D N 0.541 120.966 120.400 0.042 0.000 2.312 83 D HA 0.003 4.643 4.640 0.000 0.000 0.211 83 D C 0.470 176.939 176.300 0.281 0.000 0.964 83 D CA 0.495 54.601 54.000 0.178 0.000 0.877 83 D CB -0.185 40.727 40.800 0.187 0.000 0.924 83 D HN 0.152 nan 8.370 nan 0.000 0.515 84 A N 0.135 123.049 122.820 0.157 0.000 2.531 84 A HA 0.489 4.809 4.320 0.000 0.000 0.236 84 A C 1.078 178.785 177.584 0.205 0.000 1.062 84 A CA 0.908 53.041 52.037 0.159 0.000 0.760 84 A CB 0.189 19.213 19.000 0.040 0.000 0.995 84 A HN 0.324 nan 8.150 nan 0.000 0.501 85 G N 1.132 110.092 108.800 0.268 0.000 2.302 85 G HA2 0.257 4.217 3.960 0.000 0.000 0.264 85 G HA3 0.257 4.217 3.960 0.000 0.000 0.264 85 G C -1.587 173.489 174.900 0.294 0.000 1.335 85 G CA -0.453 44.761 45.100 0.190 0.000 0.982 85 G HN 0.702 nan 8.290 nan 0.000 0.473 86 D N 0.604 121.102 120.400 0.162 0.000 2.277 86 D HA 0.579 5.219 4.640 0.000 0.000 0.249 86 D C -0.700 175.672 176.300 0.120 0.000 1.134 86 D CA 0.583 54.708 54.000 0.209 0.000 0.863 86 D CB 0.998 41.865 40.800 0.112 0.000 1.143 86 D HN 0.246 nan 8.370 nan 0.000 0.458 87 Y N 0.985 121.462 120.300 0.295 0.000 2.487 87 Y HA 0.423 4.973 4.550 0.000 0.000 0.337 87 Y C 0.581 176.676 175.900 0.325 0.000 1.076 87 Y CA -0.656 57.619 58.100 0.293 0.000 1.115 87 Y CB 1.735 40.383 38.460 0.313 0.000 1.235 87 Y HN -0.007 nan 8.280 nan 0.000 0.468 88 K N 1.088 121.677 120.400 0.314 0.000 2.468 88 K HA 0.830 5.150 4.320 0.000 0.000 0.252 88 K C -1.503 175.019 176.600 -0.130 0.000 0.932 88 K CA -0.867 55.499 56.287 0.132 0.000 0.794 88 K CB 2.206 34.725 32.500 0.032 0.000 1.241 88 K HN 0.691 nan 8.250 nan 0.000 0.428 89 A N 2.510 125.092 122.820 -0.396 0.000 2.303 89 A HA 0.417 4.737 4.320 0.000 0.000 0.320 89 A C -1.202 176.127 177.584 -0.424 0.000 1.192 89 A CA -0.678 50.828 52.037 -0.885 0.000 0.821 89 A CB 0.597 18.734 19.000 -1.437 0.000 1.188 89 A HN 0.625 nan 8.150 nan 0.000 0.492 90 D N 2.729 122.930 120.400 -0.331 0.000 2.427 90 D HA 0.383 5.024 4.640 0.000 0.000 0.226 90 D C -0.607 175.597 176.300 -0.161 0.000 1.076 90 D CA 0.348 54.247 54.000 -0.168 0.000 0.849 90 D CB 1.204 41.956 40.800 -0.081 0.000 1.052 90 D HN 0.436 nan 8.370 nan 0.000 0.515 91 I N 2.809 123.289 120.570 -0.150 0.000 2.307 91 I HA 0.137 4.307 4.170 0.000 0.000 0.289 91 I C 0.353 176.413 176.117 -0.096 0.000 1.021 91 I CA -0.549 60.664 61.300 -0.145 0.000 1.224 91 I CB 0.698 38.606 38.000 -0.152 0.000 1.376 91 I HN -0.019 nan 8.210 nan 0.000 0.470 92 N N 4.833 123.485 118.700 -0.081 0.000 2.438 92 N HA 0.429 5.169 4.740 0.000 0.000 0.282 92 N C -0.570 174.914 175.510 -0.042 0.000 1.037 92 N CA -0.220 52.807 53.050 -0.039 0.000 0.942 92 N CB 2.228 40.701 38.487 -0.023 0.000 1.136 92 N HN 0.465 nan 8.380 nan 0.000 0.481 93 T N 1.173 115.728 114.554 0.002 0.000 2.906 93 T HA 0.182 4.532 4.350 0.000 0.000 0.295 93 T C 1.123 175.865 174.700 0.069 0.000 1.061 93 T CA -0.542 61.555 62.100 -0.005 0.000 1.000 93 T CB 2.127 70.968 68.868 -0.046 0.000 1.103 93 T HN 0.318 nan 8.240 nan 0.000 0.486 94 Q N 0.564 120.392 119.800 0.046 0.000 2.079 94 Q HA 0.100 4.440 4.340 0.000 0.000 0.200 94 Q C 0.899 176.989 176.000 0.149 0.000 0.974 94 Q CA 0.777 56.633 55.803 0.089 0.000 0.840 94 Q CB -0.113 28.651 28.738 0.043 0.000 0.898 94 Q HN 0.682 nan 8.270 nan 0.000 0.430 95 A N 1.157 123.982 122.820 0.008 0.000 2.299 95 A HA 0.199 4.519 4.320 0.000 0.000 0.332 95 A C -0.270 176.955 177.584 -0.598 0.000 1.131 95 A CA -0.677 51.270 52.037 -0.150 0.000 0.844 95 A CB 0.671 19.603 19.000 -0.112 0.000 1.251 95 A HN 0.099 nan 8.150 nan 0.000 0.486 96 D N 0.639 120.449 120.400 -0.983 0.000 2.730 96 D HA -0.027 4.614 4.640 0.000 0.000 0.225 96 D C -1.423 174.575 176.300 -0.502 0.000 1.107 96 D CA -0.052 53.334 54.000 -1.024 0.000 0.837 96 D CB 0.766 41.263 40.800 -0.505 0.000 1.171 96 D HN 0.221 nan 8.370 nan 0.000 0.498 97 P HA 0.054 nan 4.420 nan 0.000 0.257 97 P C -0.234 176.920 177.300 -0.244 0.000 1.281 97 P CA 0.117 63.009 63.100 -0.348 0.000 0.826 97 P CB 0.251 31.871 31.700 -0.133 0.000 1.237 98 Y N -3.003 117.277 120.300 -0.033 0.000 2.768 98 Y HA -0.246 4.304 4.550 0.000 0.000 0.480 98 Y C 0.491 176.365 175.900 -0.045 0.000 1.271 98 Y CA 1.542 59.620 58.100 -0.036 0.000 2.593 98 Y CB -2.515 35.927 38.460 -0.030 0.000 0.968 98 Y HN -0.051 nan 8.280 nan 0.000 0.531 99 T N 1.602 116.216 114.554 0.100 0.000 2.841 99 T HA 0.661 5.011 4.350 0.000 0.000 0.283 99 T C -0.302 174.386 174.700 -0.020 0.000 1.000 99 T CA -0.354 61.759 62.100 0.021 0.000 0.977 99 T CB 2.484 71.362 68.868 0.018 0.000 0.979 99 T HN 0.113 nan 8.240 nan 0.000 0.446 100 T N 2.720 117.244 114.554 -0.049 0.000 2.812 100 T HA 0.519 4.869 4.350 0.000 0.000 0.282 100 T C -0.338 174.315 174.700 -0.078 0.000 0.990 100 T CA -0.479 61.584 62.100 -0.063 0.000 0.960 100 T CB 1.223 70.048 68.868 -0.071 0.000 0.948 100 T HN 0.536 nan 8.240 nan 0.000 0.438 101 T N 4.928 119.440 114.554 -0.071 0.000 2.758 101 T HA 0.392 4.742 4.350 0.000 0.000 0.285 101 T C -0.164 174.482 174.700 -0.091 0.000 0.981 101 T CA -0.752 61.297 62.100 -0.084 0.000 0.965 101 T CB 0.662 69.494 68.868 -0.059 0.000 0.927 101 T HN 0.322 nan 8.240 nan 0.000 0.448 102 K N 3.467 123.798 120.400 -0.114 0.000 2.235 102 K HA 0.486 4.806 4.320 0.000 0.000 0.266 102 K C -0.102 176.408 176.600 -0.149 0.000 0.980 102 K CA -0.739 55.454 56.287 -0.156 0.000 0.849 102 K CB 1.985 34.413 32.500 -0.121 0.000 1.098 102 K HN 0.378 nan 8.250 nan 0.000 0.445 103 R N 2.322 122.678 120.500 -0.239 0.000 2.460 103 R HA 0.426 4.766 4.340 0.000 0.000 0.303 103 R C -0.978 175.211 176.300 -0.184 0.000 0.968 103 R CA -0.566 55.495 56.100 -0.065 0.000 0.889 103 R CB 1.035 31.333 30.300 -0.003 0.000 1.123 103 R HN 0.526 nan 8.270 nan 0.000 0.455 104 Y N 0.047 120.541 120.300 0.323 0.000 2.553 104 Y HA 0.326 4.876 4.550 0.000 0.000 0.347 104 Y C -0.135 175.989 175.900 0.374 0.000 1.019 104 Y CA -1.082 57.266 58.100 0.414 0.000 1.032 104 Y CB 2.104 40.937 38.460 0.621 0.000 1.284 104 Y HN 0.459 nan 8.280 nan 0.000 0.466 105 N N 2.191 121.163 118.700 0.454 0.000 2.443 105 N HA 0.277 5.017 4.740 0.000 0.000 0.269 105 N C -2.021 173.662 175.510 0.288 0.000 0.985 105 N CA -0.518 52.737 53.050 0.341 0.000 0.921 105 N CB 1.298 39.904 38.487 0.197 0.000 1.195 105 N HN 0.607 nan 8.380 nan 0.000 0.492 106 L N 3.830 125.252 121.223 0.331 0.000 2.278 106 L HA 0.280 4.620 4.340 0.000 0.000 0.287 106 L C -0.209 176.732 176.870 0.119 0.000 1.072 106 L CA -0.028 54.918 54.840 0.175 0.000 0.819 106 L CB 0.701 42.883 42.059 0.205 0.000 1.176 106 L HN 0.474 nan 8.230 nan 0.000 0.435 107 Q N 6.097 125.929 119.800 0.054 0.000 2.274 107 Q HA 0.474 4.814 4.340 0.000 0.000 0.256 107 Q C -0.997 174.942 176.000 -0.100 0.000 0.927 107 Q CA -0.302 55.471 55.803 -0.050 0.000 0.939 107 Q CB 2.106 30.862 28.738 0.030 0.000 1.201 107 Q HN 0.612 nan 8.270 nan 0.000 0.426 108 I N 2.938 123.365 120.570 -0.239 0.000 2.389 108 I HA 0.310 4.480 4.170 0.000 0.000 0.288 108 I C -1.111 174.809 176.117 -0.329 0.000 0.999 108 I CA -0.782 60.423 61.300 -0.159 0.000 1.129 108 I CB 0.881 38.848 38.000 -0.054 0.000 1.288 108 I HN 0.517 nan 8.210 nan 0.000 0.444 109 Y N 4.653 124.959 120.300 0.009 0.000 2.364 109 Y HA 0.461 5.011 4.550 0.000 0.000 0.340 109 Y C 0.278 176.180 175.900 0.005 0.000 0.975 109 Y CA -0.815 57.288 58.100 0.006 0.000 1.089 109 Y CB 1.497 39.958 38.460 0.001 0.000 1.192 109 Y HN 0.443 nan 8.280 nan 0.000 0.454 110 R N 4.635 125.219 120.500 0.141 0.000 2.220 110 R HA 0.384 4.724 4.340 0.000 0.000 0.340 110 R C -0.664 175.692 176.300 0.093 0.000 1.076 110 R CA -0.273 55.881 56.100 0.091 0.000 0.920 110 R CB 0.116 30.448 30.300 0.052 0.000 1.062 110 R HN 0.710 nan 8.270 nan 0.000 0.469 111 R N 0.000 120.544 120.500 0.073 0.000 2.786 111 R HA 0.000 4.340 4.340 0.000 0.000 0.208 111 R CA 0.000 56.126 56.100 0.044 0.000 0.921 111 R CB 0.000 30.317 30.300 0.029 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535