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 1qz8_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELSPVALRQM SCAAGTTQTA CTDDNALAYY NNSKGGRFVL ALLSDHQDLK DATA SEQUENCE WARFPKSDGT GTIYTELEPP CRFVTDTPKG PKVKYLYFIK GLNNLNRGMV DATA SEQUENCE LGSLAATVRL Q 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.006 0.000 1.382 3 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 3 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 4 L N 1.827 123.046 121.223 -0.006 0.000 2.612 4 L HA 0.583 4.923 4.340 0.000 0.000 0.256 4 L C -1.427 175.440 176.870 -0.006 0.000 0.949 4 L CA -0.393 54.444 54.840 -0.005 0.000 0.867 4 L CB 2.359 44.415 42.059 -0.005 0.000 1.417 4 L HN 0.388 nan 8.230 nan 0.000 0.414 5 S N 2.088 117.785 115.700 -0.005 0.000 2.389 5 S HA 0.752 5.222 4.470 0.000 0.000 0.201 5 S C -1.914 172.684 174.600 -0.003 0.000 1.422 5 S CA -0.867 57.330 58.200 -0.005 0.000 1.216 5 S CB 0.279 63.476 63.200 -0.005 0.000 1.130 5 S HN 0.596 nan 8.310 nan 0.000 0.465 6 P HA 0.333 nan 4.420 nan 0.000 0.314 6 P C -0.574 176.727 177.300 0.000 0.000 1.376 6 P CA -0.412 62.687 63.100 -0.002 0.000 0.821 6 P CB 0.010 31.709 31.700 -0.003 0.000 1.691 7 V N -3.797 116.118 119.914 0.002 0.000 4.432 7 V HA 0.069 4.189 4.120 0.000 0.000 0.396 7 V C -0.097 176.001 176.094 0.007 0.000 0.608 7 V CA -0.234 62.070 62.300 0.006 0.000 1.685 7 V CB -2.625 29.203 31.823 0.008 0.000 2.074 7 V HN 0.902 nan 8.190 nan 0.000 0.495 8 A N 4.979 127.798 122.820 -0.001 0.000 2.316 8 A HA 0.811 5.131 4.320 0.000 0.000 0.284 8 A C -0.165 177.395 177.584 -0.041 0.000 1.115 8 A CA -0.466 51.560 52.037 -0.017 0.000 0.812 8 A CB 1.326 20.312 19.000 -0.024 0.000 1.064 8 A HN 1.105 nan 8.150 nan 0.000 0.489 9 L N 3.434 124.633 121.223 -0.039 0.000 2.283 9 L HA 0.358 4.698 4.340 0.000 0.000 0.281 9 L C -0.115 176.688 176.870 -0.112 0.000 1.033 9 L CA -0.342 54.472 54.840 -0.044 0.000 0.848 9 L CB 0.441 42.528 42.059 0.047 0.000 1.226 9 L HN 0.781 nan 8.230 nan 0.000 0.429 10 R N 3.027 123.311 120.500 -0.360 0.000 2.674 10 R HA 0.519 4.859 4.340 0.000 0.000 0.266 10 R C -1.019 175.028 176.300 -0.421 0.000 1.016 10 R CA -0.636 55.172 56.100 -0.487 0.000 1.062 10 R CB 1.961 31.764 30.300 -0.829 0.000 1.142 10 R HN 0.603 nan 8.270 nan 0.000 0.517 11 Q N 1.788 121.498 119.800 -0.150 0.000 2.292 11 Q HA 0.366 4.706 4.340 0.000 0.000 0.270 11 Q C -0.519 175.583 176.000 0.169 0.000 1.024 11 Q CA -0.340 55.438 55.803 -0.042 0.000 0.768 11 Q CB 2.471 31.086 28.738 -0.205 0.000 1.250 11 Q HN 0.487 nan 8.270 nan 0.000 0.447 12 M N -0.496 119.263 119.600 0.266 0.000 2.762 12 M HA 0.754 5.235 4.480 0.000 0.000 0.306 12 M C -0.303 176.042 176.300 0.076 0.000 1.223 12 M CA -0.853 54.540 55.300 0.154 0.000 0.896 12 M CB 1.802 34.459 32.600 0.095 0.000 1.684 12 M HN 0.468 nan 8.290 nan 0.000 0.491 13 S N 0.516 116.240 115.700 0.040 0.000 2.654 13 S HA 0.860 5.330 4.470 0.000 0.000 0.283 13 S C -0.236 174.354 174.600 -0.016 0.000 1.180 13 S CA -0.337 57.871 58.200 0.014 0.000 1.021 13 S CB 1.273 64.474 63.200 0.002 0.000 1.018 13 S HN 1.278 nan 8.310 nan 0.000 0.532 14 C N -0.475 118.787 119.300 -0.063 0.000 3.312 14 C HA 0.906 5.366 4.460 0.000 0.000 0.332 14 C C -0.114 174.747 174.990 -0.215 0.000 1.340 14 C CA -0.627 58.270 59.018 -0.201 0.000 1.265 14 C CB 0.535 28.071 27.740 -0.341 0.000 1.563 14 C HN 1.349 nan 8.230 nan 0.000 0.471 15 A N 0.913 123.548 122.820 -0.308 0.000 2.304 15 A HA 0.968 5.288 4.320 0.000 0.000 0.301 15 A C 0.149 177.600 177.584 -0.220 0.000 1.132 15 A CA 0.345 52.249 52.037 -0.222 0.000 0.819 15 A CB 0.580 19.460 19.000 -0.200 0.000 1.094 15 A HN 2.726 nan 8.150 nan 0.000 0.492 16 A N 0.236 122.971 122.820 -0.142 0.000 2.612 16 A HA 0.917 5.237 4.320 0.000 0.000 0.293 16 A C -0.217 177.309 177.584 -0.097 0.000 1.075 16 A CA 0.029 52.003 52.037 -0.105 0.000 0.680 16 A CB 1.262 20.179 19.000 -0.137 0.000 1.279 16 A HN 2.419 nan 8.150 nan 0.000 0.411 17 G N -1.327 107.447 108.800 -0.043 0.000 2.550 17 G HA2 0.539 4.499 3.960 0.000 0.000 0.293 17 G HA3 0.539 4.499 3.960 0.000 0.000 0.293 17 G C 0.390 175.300 174.900 0.018 0.000 1.402 17 G CA 0.643 45.715 45.100 -0.047 0.000 0.784 17 G HN 1.364 nan 8.290 nan 0.000 0.482 18 T N -1.934 112.627 114.554 0.011 0.000 2.995 18 T HA 0.204 4.554 4.350 0.000 0.000 0.269 18 T C 1.306 176.092 174.700 0.143 0.000 1.091 18 T CA 1.860 63.991 62.100 0.052 0.000 1.128 18 T CB -0.412 68.469 68.868 0.021 0.000 0.891 18 T HN 1.246 nan 8.240 nan 0.000 0.492 19 T N -2.024 112.600 114.554 0.116 0.000 2.804 19 T HA 0.435 4.785 4.350 0.000 0.000 0.290 19 T C 0.614 175.273 174.700 -0.069 0.000 1.099 19 T CA -0.963 61.191 62.100 0.090 0.000 1.011 19 T CB 2.048 70.913 68.868 -0.005 0.000 1.291 19 T HN -0.042 nan 8.240 nan 0.000 0.523 20 Q N 0.160 119.722 119.800 -0.396 0.000 2.046 20 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 20 Q C 2.338 178.174 176.000 -0.273 0.000 0.975 20 Q CA 2.073 57.503 55.803 -0.622 0.000 0.836 20 Q CB -0.469 27.530 28.738 -1.231 0.000 0.896 20 Q HN 0.961 nan 8.270 nan 0.000 0.428 21 T N -1.682 112.738 114.554 -0.223 0.000 3.035 21 T HA 0.114 4.464 4.350 0.000 0.000 0.268 21 T C 1.784 176.445 174.700 -0.066 0.000 1.109 21 T CA 0.734 62.767 62.100 -0.112 0.000 1.119 21 T CB -0.007 68.796 68.868 -0.108 0.000 0.900 21 T HN 0.226 nan 8.240 nan 0.000 0.503 22 A N 0.439 123.221 122.820 -0.064 0.000 2.119 22 A HA 0.234 4.554 4.320 0.000 0.000 0.216 22 A C 1.401 178.959 177.584 -0.044 0.000 1.152 22 A CA -0.212 51.797 52.037 -0.047 0.000 0.708 22 A CB -1.035 17.942 19.000 -0.038 0.000 0.805 22 A HN 0.644 nan 8.150 nan 0.000 0.460 23 C N 1.306 120.595 119.300 -0.019 0.000 2.601 23 C HA 0.401 4.861 4.460 0.000 0.000 0.405 23 C C 0.731 175.692 174.990 -0.049 0.000 1.441 23 C CA 0.423 59.430 59.018 -0.018 0.000 1.555 23 C CB -1.654 26.119 27.740 0.055 0.000 2.450 23 C HN 0.443 nan 8.230 nan 0.000 0.614 24 T N 2.699 117.206 114.554 -0.078 0.000 3.032 24 T HA 0.297 4.647 4.350 0.000 0.000 0.312 24 T C -0.337 174.313 174.700 -0.084 0.000 1.078 24 T CA -0.236 61.819 62.100 -0.076 0.000 1.028 24 T CB 1.053 69.879 68.868 -0.069 0.000 1.091 24 T HN 0.703 nan 8.240 nan 0.000 0.457 25 D N 2.385 122.741 120.400 -0.073 0.000 2.945 25 D HA -0.121 4.519 4.640 0.000 0.000 0.225 25 D C -0.511 175.758 176.300 -0.051 0.000 1.158 25 D CA 1.560 55.527 54.000 -0.056 0.000 0.805 25 D CB -1.008 39.769 40.800 -0.038 0.000 1.098 25 D HN 0.803 nan 8.370 nan 0.000 0.426 26 D N -1.214 119.142 120.400 -0.073 0.000 3.437 26 D HA -0.176 4.464 4.640 0.000 0.000 0.243 26 D C 0.688 176.974 176.300 -0.024 0.000 1.104 26 D CA 0.379 54.344 54.000 -0.057 0.000 1.009 26 D CB -1.124 39.654 40.800 -0.037 0.000 0.937 26 D HN 0.298 nan 8.370 nan 0.000 0.417 27 N N -0.103 118.571 118.700 -0.043 0.000 2.515 27 N HA 0.275 5.015 4.740 0.000 0.000 0.185 27 N C 0.338 175.895 175.510 0.078 0.000 1.109 27 N CA 1.112 54.162 53.050 -0.001 0.000 0.903 27 N CB 0.451 38.874 38.487 -0.107 0.000 0.969 27 N HN 0.639 nan 8.380 nan 0.000 0.450 28 A N -0.976 121.868 122.820 0.040 0.000 2.540 28 A HA 0.473 4.793 4.320 0.000 0.000 0.291 28 A C -1.927 175.688 177.584 0.051 0.000 1.083 28 A CA -0.619 51.459 52.037 0.069 0.000 0.650 28 A CB 0.693 19.728 19.000 0.059 0.000 1.292 28 A HN 0.012 nan 8.150 nan 0.000 0.435 29 L N 1.378 122.646 121.223 0.074 0.000 2.316 29 L HA 0.658 4.998 4.340 0.000 0.000 0.280 29 L C 0.215 177.115 176.870 0.049 0.000 1.006 29 L CA -0.426 54.429 54.840 0.025 0.000 0.836 29 L CB 1.073 43.124 42.059 -0.014 0.000 1.221 29 L HN 1.042 nan 8.230 nan 0.000 0.418 30 A N 4.830 127.703 122.820 0.089 0.000 2.289 30 A HA 0.492 4.812 4.320 0.000 0.000 0.298 30 A C -1.202 176.446 177.584 0.107 0.000 1.208 30 A CA -0.279 51.876 52.037 0.196 0.000 0.845 30 A CB 0.220 19.437 19.000 0.362 0.000 1.125 30 A HN 0.617 nan 8.150 nan 0.000 0.517 31 Y N 1.766 122.173 120.300 0.180 0.000 2.316 31 Y HA 0.448 4.998 4.550 0.000 0.000 0.331 31 Y C 0.194 176.190 175.900 0.160 0.000 1.083 31 Y CA 0.720 58.900 58.100 0.133 0.000 1.206 31 Y CB 0.711 39.216 38.460 0.074 0.000 1.195 31 Y HN 0.725 nan 8.280 nan 0.000 0.497 32 Y N -0.040 120.335 120.300 0.124 0.000 2.670 32 Y HA 0.641 5.191 4.550 0.000 0.000 0.334 32 Y C -1.639 174.326 175.900 0.108 0.000 1.185 32 Y CA -1.508 56.618 58.100 0.043 0.000 1.053 32 Y CB 1.285 39.722 38.460 -0.038 0.000 1.298 32 Y HN 0.402 nan 8.280 nan 0.000 0.459 33 N N 0.968 119.827 118.700 0.265 0.000 2.335 33 N HA 0.309 5.049 4.740 0.000 0.000 0.304 33 N C -0.127 175.593 175.510 0.350 0.000 1.135 33 N CA -0.807 52.372 53.050 0.214 0.000 0.817 33 N CB 1.486 40.145 38.487 0.286 0.000 1.294 33 N HN 0.757 nan 8.380 nan 0.000 0.497 34 N N -0.247 118.587 118.700 0.223 0.000 2.396 34 N HA -0.090 4.650 4.740 0.000 0.000 0.180 34 N C -0.184 175.411 175.510 0.140 0.000 1.028 34 N CA 0.320 53.497 53.050 0.212 0.000 0.893 34 N CB -0.221 38.351 38.487 0.142 0.000 0.967 34 N HN 0.663 nan 8.380 nan 0.000 0.440 35 S N 1.568 117.330 115.700 0.104 0.000 3.332 35 S HA -0.139 4.331 4.470 0.000 0.000 0.395 35 S C 0.725 175.326 174.600 0.002 0.000 1.180 35 S CA 0.268 58.480 58.200 0.019 0.000 0.985 35 S CB 0.382 63.540 63.200 -0.070 0.000 0.694 35 S HN 0.260 nan 8.310 nan 0.000 0.502 36 K N 2.954 123.349 120.400 -0.009 0.000 8.480 36 K HA -0.109 4.211 4.320 0.000 0.000 0.279 36 K C 0.730 177.330 176.600 0.001 0.000 1.409 36 K CA 2.007 58.282 56.287 -0.021 0.000 1.141 36 K CB -1.929 30.537 32.500 -0.058 0.000 0.505 36 K HN 1.217 nan 8.250 nan 0.000 0.669 37 G N 0.720 109.525 108.800 0.008 0.000 4.757 37 G HA2 0.556 4.516 3.960 0.000 0.000 0.303 37 G HA3 0.556 4.516 3.960 0.000 0.000 0.303 37 G C 0.331 175.247 174.900 0.027 0.000 1.318 37 G CA 1.117 46.227 45.100 0.016 0.000 1.020 37 G HN 1.021 nan 8.290 nan 0.000 0.589 38 G N 0.228 109.051 108.800 0.037 0.000 2.316 38 G HA2 -0.045 3.915 3.960 0.000 0.000 0.349 38 G HA3 -0.045 3.915 3.960 0.000 0.000 0.349 38 G C -0.629 174.309 174.900 0.063 0.000 1.274 38 G CA -1.260 43.861 45.100 0.035 0.000 1.018 38 G HN 0.467 nan 8.290 nan 0.000 0.486 39 R N -0.531 119.974 120.500 0.008 0.000 2.347 39 R HA 0.462 4.802 4.340 0.000 0.000 0.304 39 R C -0.766 175.559 176.300 0.042 0.000 1.072 39 R CA -0.111 55.986 56.100 -0.005 0.000 0.980 39 R CB 0.589 30.708 30.300 -0.301 0.000 0.986 39 R HN 0.445 nan 8.270 nan 0.000 0.448 40 F N 4.204 124.166 119.950 0.019 0.000 2.427 40 F HA 0.319 4.846 4.527 0.000 0.000 0.348 40 F C -0.854 174.975 175.800 0.048 0.000 1.125 40 F CA -0.914 57.089 58.000 0.005 0.000 0.989 40 F CB 1.010 40.034 39.000 0.040 0.000 1.165 40 F HN 0.092 nan 8.300 nan 0.000 0.442 41 V N 8.113 127.660 119.914 -0.611 0.000 2.439 41 V HA 0.204 4.324 4.120 0.000 0.000 0.282 41 V C 0.390 176.184 176.094 -0.499 0.000 1.039 41 V CA -0.311 61.739 62.300 -0.417 0.000 0.913 41 V CB 1.402 32.970 31.823 -0.426 0.000 0.983 41 V HN 0.871 nan 8.190 nan 0.000 0.460 42 L N 3.816 124.929 121.223 -0.183 0.000 2.362 42 L HA 0.643 4.983 4.340 0.000 0.000 0.204 42 L C 0.794 177.739 176.870 0.124 0.000 1.060 42 L CA 1.316 56.115 54.840 -0.068 0.000 0.827 42 L CB -0.025 42.073 42.059 0.066 0.000 1.027 42 L HN 0.822 nan 8.230 nan 0.000 0.474 43 A N -1.108 121.824 122.820 0.186 0.000 2.601 43 A HA 0.664 4.984 4.320 0.000 0.000 0.291 43 A C -1.727 176.036 177.584 0.298 0.000 1.075 43 A CA -0.488 51.664 52.037 0.192 0.000 0.671 43 A CB 0.928 19.933 19.000 0.008 0.000 1.277 43 A HN -0.082 nan 8.150 nan 0.000 0.417 44 L N 0.965 122.352 121.223 0.273 0.000 2.342 44 L HA 0.620 4.960 4.340 0.000 0.000 0.271 44 L C -0.845 176.254 176.870 0.382 0.000 1.008 44 L CA -0.666 54.363 54.840 0.314 0.000 0.818 44 L CB 1.810 43.994 42.059 0.208 0.000 1.296 44 L HN 0.682 nan 8.230 nan 0.000 0.427 45 L N 1.615 123.051 121.223 0.355 0.000 2.322 45 L HA 0.613 4.953 4.340 0.000 0.000 0.281 45 L C -0.469 176.574 176.870 0.288 0.000 1.014 45 L CA 0.014 55.062 54.840 0.347 0.000 0.815 45 L CB 1.965 44.234 42.059 0.350 0.000 1.247 45 L HN 0.641 nan 8.230 nan 0.000 0.421 46 S N 1.171 117.063 115.700 0.320 0.000 2.547 46 S HA 0.255 4.725 4.470 0.000 0.000 0.270 46 S C -0.223 174.532 174.600 0.259 0.000 1.150 46 S CA -0.675 57.700 58.200 0.291 0.000 0.850 46 S CB 1.493 64.909 63.200 0.361 0.000 1.118 46 S HN 0.703 nan 8.310 nan 0.000 0.461 47 D N 1.202 121.686 120.400 0.140 0.000 2.219 47 D HA 0.018 4.658 4.640 0.000 0.000 0.205 47 D C 0.192 176.529 176.300 0.061 0.000 0.970 47 D CA 1.320 55.345 54.000 0.042 0.000 0.851 47 D CB -0.275 40.438 40.800 -0.145 0.000 0.943 47 D HN 0.597 nan 8.370 nan 0.000 0.488 48 H N 0.229 119.380 119.070 0.136 0.000 2.652 48 H HA 0.112 4.668 4.556 0.000 0.000 0.349 48 H C 1.420 176.675 175.328 -0.121 0.000 1.099 48 H CA 0.020 56.079 56.048 0.018 0.000 1.417 48 H CB 0.955 30.725 29.762 0.015 0.000 1.457 48 H HN 0.002 nan 8.280 nan 0.000 0.568 49 Q N 1.562 121.192 119.800 -0.282 0.000 2.282 49 Q HA 0.040 4.380 4.340 0.000 0.000 0.206 49 Q C -0.419 175.463 176.000 -0.195 0.000 0.878 49 Q CA 0.322 55.664 55.803 -0.768 0.000 0.944 49 Q CB 0.723 28.739 28.738 -1.203 0.000 1.100 49 Q HN 0.546 nan 8.270 nan 0.000 0.509 50 D N 1.449 121.850 120.400 0.002 0.000 2.957 50 D HA 0.319 4.959 4.640 0.000 0.000 0.352 50 D C -0.760 175.563 176.300 0.039 0.000 1.352 50 D CA -0.082 53.935 54.000 0.027 0.000 0.831 50 D CB 0.500 41.297 40.800 -0.004 0.000 1.147 50 D HN 0.253 nan 8.370 nan 0.000 0.467 51 L N 0.324 121.585 121.223 0.062 0.000 2.334 51 L HA 0.461 4.801 4.340 0.000 0.000 0.275 51 L C 1.422 178.213 176.870 -0.131 0.000 1.036 51 L CA -0.467 54.278 54.840 -0.158 0.000 0.807 51 L CB 2.354 44.094 42.059 -0.531 0.000 1.231 51 L HN -0.179 nan 8.230 nan 0.000 0.438 52 K N 0.879 121.201 120.400 -0.130 0.000 2.504 52 K HA 0.167 4.487 4.320 0.000 0.000 0.203 52 K C -0.813 175.529 176.600 -0.430 0.000 1.350 52 K CA -0.086 56.060 56.287 -0.236 0.000 0.953 52 K CB 0.811 33.215 32.500 -0.160 0.000 1.243 52 K HN 0.523 nan 8.250 nan 0.000 0.534 53 W N 0.441 121.704 121.300 -0.062 0.000 3.031 53 W HA 0.628 5.288 4.660 0.000 0.000 0.337 53 W C -1.005 175.498 176.519 -0.025 0.000 1.187 53 W CA -0.844 56.503 57.345 0.003 0.000 1.166 53 W CB 1.741 31.237 29.460 0.061 0.000 1.437 53 W HN -0.053 nan 8.180 nan 0.000 0.551 54 A N 1.995 125.027 122.820 0.352 0.000 2.380 54 A HA 0.935 5.255 4.320 0.000 0.000 0.315 54 A C -1.281 176.346 177.584 0.073 0.000 1.101 54 A CA -1.030 51.088 52.037 0.134 0.000 0.771 54 A CB 1.855 21.003 19.000 0.246 0.000 1.287 54 A HN 0.694 nan 8.150 nan 0.000 0.436 55 R N 1.165 121.408 120.500 -0.428 0.000 2.561 55 R HA 0.669 5.009 4.340 0.000 0.000 0.297 55 R C -2.292 173.464 176.300 -0.906 0.000 0.969 55 R CA -0.410 55.359 56.100 -0.552 0.000 0.879 55 R CB 0.972 30.984 30.300 -0.480 0.000 1.178 55 R HN 0.530 nan 8.270 nan 0.000 0.445 56 F N 5.028 124.810 119.950 -0.281 0.000 2.610 56 F HA 0.393 4.920 4.527 0.000 0.000 0.355 56 F C -2.099 173.575 175.800 -0.209 0.000 1.140 56 F CA -2.451 55.430 58.000 -0.197 0.000 1.037 56 F CB 1.998 40.909 39.000 -0.148 0.000 1.287 56 F HN 0.403 nan 8.300 nan 0.000 0.457 57 P HA 0.003 nan 4.420 nan 0.000 0.267 57 P C -0.151 177.140 177.300 -0.014 0.000 1.205 57 P CA -0.194 62.865 63.100 -0.068 0.000 0.765 57 P CB 0.601 32.254 31.700 -0.077 0.000 0.828 58 K N 2.176 122.567 120.400 -0.015 0.000 2.350 58 K HA 0.107 4.427 4.320 0.000 0.000 0.279 58 K C 1.210 177.804 176.600 -0.010 0.000 1.027 58 K CA 0.288 56.571 56.287 -0.006 0.000 0.969 58 K CB 0.450 32.948 32.500 -0.004 0.000 0.954 58 K HN 0.435 nan 8.250 nan 0.000 0.474 59 S N 2.119 117.814 115.700 -0.009 0.000 2.406 59 S HA -0.130 4.341 4.470 0.000 0.000 0.228 59 S C 1.226 175.824 174.600 -0.005 0.000 1.020 59 S CA 0.601 58.796 58.200 -0.008 0.000 0.965 59 S CB -0.098 63.098 63.200 -0.007 0.000 0.798 59 S HN 0.632 nan 8.310 nan 0.000 0.488 60 D N 2.167 122.566 120.400 -0.003 0.000 2.600 60 D HA -0.249 4.391 4.640 0.000 0.000 0.194 60 D C 1.693 177.992 176.300 -0.002 0.000 1.040 60 D CA 2.606 56.606 54.000 -0.001 0.000 0.871 60 D CB -0.742 40.059 40.800 0.001 0.000 0.973 60 D HN 0.694 nan 8.370 nan 0.000 0.470 61 G N -1.584 107.213 108.800 -0.005 0.000 2.179 61 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 61 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 61 G C 1.089 175.987 174.900 -0.004 0.000 0.990 61 G CA 1.507 46.603 45.100 -0.006 0.000 0.646 61 G HN 0.487 nan 8.290 nan 0.000 0.517 62 T N -1.605 112.948 114.554 -0.001 0.000 2.685 62 T HA 0.326 4.676 4.350 0.000 0.000 0.268 62 T C 2.103 176.804 174.700 0.000 0.000 1.034 62 T CA 2.446 64.547 62.100 0.002 0.000 1.149 62 T CB -0.031 68.841 68.868 0.006 0.000 0.860 62 T HN 2.399 nan 8.240 nan 0.000 0.449 63 G N -0.118 108.679 108.800 -0.005 0.000 2.334 63 G HA2 0.376 4.336 3.960 0.000 0.000 0.249 63 G HA3 0.376 4.336 3.960 0.000 0.000 0.249 63 G C -0.701 174.184 174.900 -0.025 0.000 1.327 63 G CA -0.112 44.983 45.100 -0.008 0.000 0.979 63 G HN 0.929 nan 8.290 nan 0.000 0.471 64 T N -1.075 113.457 114.554 -0.037 0.000 2.907 64 T HA 0.733 5.083 4.350 0.000 0.000 0.292 64 T C -0.480 174.149 174.700 -0.117 0.000 1.043 64 T CA -0.704 61.325 62.100 -0.118 0.000 1.003 64 T CB 1.408 70.134 68.868 -0.237 0.000 1.084 64 T HN 0.794 nan 8.240 nan 0.000 0.483 65 I N 3.186 123.680 120.570 -0.128 0.000 2.377 65 I HA 0.369 4.539 4.170 0.000 0.000 0.293 65 I C -1.025 175.022 176.117 -0.117 0.000 0.987 65 I CA -1.068 60.220 61.300 -0.021 0.000 1.185 65 I CB 1.331 39.373 38.000 0.072 0.000 1.341 65 I HN 0.678 nan 8.210 nan 0.000 0.455 66 Y N 3.214 123.599 120.300 0.143 0.000 2.335 66 Y HA 0.353 4.903 4.550 0.000 0.000 0.338 66 Y C 0.645 176.801 175.900 0.427 0.000 0.977 66 Y CA -0.754 57.471 58.100 0.209 0.000 1.114 66 Y CB 1.981 40.377 38.460 -0.107 0.000 1.182 66 Y HN 0.487 nan 8.280 nan 0.000 0.463 67 T N 0.092 115.021 114.554 0.625 0.000 2.779 67 T HA 0.374 4.724 4.350 0.000 0.000 0.280 67 T C -0.549 174.379 174.700 0.380 0.000 0.987 67 T CA -1.061 61.309 62.100 0.450 0.000 0.966 67 T CB 1.523 70.536 68.868 0.241 0.000 0.933 67 T HN 0.670 nan 8.240 nan 0.000 0.442 68 E N 2.287 122.513 120.200 0.045 0.000 2.373 68 E HA 0.331 4.681 4.350 0.000 0.000 0.267 68 E C -0.741 175.718 176.600 -0.236 0.000 1.032 68 E CA -0.752 55.314 56.400 -0.557 0.000 0.889 68 E CB 0.439 29.637 29.700 -0.836 0.000 0.984 68 E HN 0.406 nan 8.360 nan 0.000 0.425 69 L N 3.389 124.451 121.223 -0.270 0.000 2.344 69 L HA 0.331 4.671 4.340 0.000 0.000 0.272 69 L C 0.409 177.278 176.870 -0.001 0.000 1.035 69 L CA -0.151 54.655 54.840 -0.058 0.000 0.807 69 L CB 1.287 43.303 42.059 -0.072 0.000 1.237 69 L HN 0.663 nan 8.230 nan 0.000 0.442 70 E N 1.931 122.209 120.200 0.130 0.000 2.312 70 E HA 0.329 4.679 4.350 0.000 0.000 0.259 70 E C -2.215 174.488 176.600 0.171 0.000 1.122 70 E CA -1.692 54.782 56.400 0.124 0.000 0.922 70 E CB 0.470 30.263 29.700 0.156 0.000 1.109 70 E HN 0.370 nan 8.360 nan 0.000 0.442 71 P HA 0.083 nan 4.420 nan 0.000 0.271 71 P C -2.429 174.877 177.300 0.010 0.000 1.216 71 P CA -0.892 62.255 63.100 0.078 0.000 0.771 71 P CB -0.091 31.639 31.700 0.050 0.000 0.864 72 P HA 0.115 nan 4.420 nan 0.000 0.274 72 P C -0.612 176.623 177.300 -0.108 0.000 1.231 72 P CA -0.211 62.659 63.100 -0.383 0.000 0.790 72 P CB 0.650 31.856 31.700 -0.824 0.000 0.951 73 C N 2.947 122.188 119.300 -0.098 0.000 2.514 73 C HA 0.290 4.750 4.460 0.000 0.000 0.392 73 C C 1.098 176.095 174.990 0.012 0.000 1.294 73 C CA -0.431 58.588 59.018 0.002 0.000 1.957 73 C CB -0.630 27.122 27.740 0.020 0.000 2.541 73 C HN 0.455 nan 8.230 nan 0.000 0.569 74 R N 2.645 123.130 120.500 -0.024 0.000 2.308 74 R HA 0.560 4.900 4.340 0.000 0.000 0.305 74 R C -0.679 175.609 176.300 -0.020 0.000 1.053 74 R CA 0.186 56.153 56.100 -0.222 0.000 0.957 74 R CB 0.798 30.996 30.300 -0.170 0.000 1.022 74 R HN 0.795 nan 8.270 nan 0.000 0.461 75 F N -0.542 119.229 119.950 -0.299 0.000 2.711 75 F HA 0.622 5.149 4.527 0.000 0.000 0.313 75 F C -1.502 174.188 175.800 -0.184 0.000 1.141 75 F CA -1.187 56.702 58.000 -0.186 0.000 0.941 75 F CB 1.191 40.113 39.000 -0.131 0.000 1.349 75 F HN 0.031 nan 8.300 nan 0.000 0.464 76 V N 1.333 121.194 119.914 -0.089 0.000 2.531 76 V HA 0.665 4.785 4.120 0.000 0.000 0.301 76 V C -0.492 175.590 176.094 -0.021 0.000 1.034 76 V CA -0.253 61.949 62.300 -0.163 0.000 0.865 76 V CB 1.913 33.682 31.823 -0.091 0.000 0.995 76 V HN 1.076 nan 8.190 nan 0.000 0.424 77 T N -0.153 114.357 114.554 -0.073 0.000 2.912 77 T HA 0.584 4.934 4.350 0.000 0.000 0.288 77 T C -0.830 173.869 174.700 -0.002 0.000 1.030 77 T CA -0.909 61.206 62.100 0.026 0.000 1.020 77 T CB 1.809 70.719 68.868 0.069 0.000 1.056 77 T HN 0.460 nan 8.240 nan 0.000 0.480 78 D N 2.592 123.004 120.400 0.019 0.000 2.312 78 D HA 0.469 5.109 4.640 0.000 0.000 0.252 78 D C 0.580 176.886 176.300 0.011 0.000 1.150 78 D CA 0.066 54.071 54.000 0.008 0.000 0.870 78 D CB 1.463 42.270 40.800 0.013 0.000 1.153 78 D HN 0.839 nan 8.370 nan 0.000 0.457 79 T N -1.574 112.981 114.554 0.002 0.000 2.888 79 T HA 0.511 4.861 4.350 0.000 0.000 0.288 79 T C -1.903 172.798 174.700 0.002 0.000 1.063 79 T CA -1.445 60.657 62.100 0.004 0.000 1.010 79 T CB 2.017 70.884 68.868 -0.002 0.000 1.214 79 T HN -0.036 nan 8.240 nan 0.000 0.533 80 P HA 0.056 nan 4.420 nan 0.000 0.220 80 P C 0.715 178.014 177.300 -0.002 0.000 1.148 80 P CA 0.904 64.005 63.100 0.002 0.000 0.803 80 P CB 0.056 31.758 31.700 0.003 0.000 0.782 81 K N 0.090 120.488 120.400 -0.004 0.000 2.546 81 K HA 0.321 4.641 4.320 0.000 0.000 0.198 81 K C 0.879 177.473 176.600 -0.011 0.000 1.028 81 K CA 0.224 56.506 56.287 -0.007 0.000 1.150 81 K CB -0.300 32.195 32.500 -0.009 0.000 0.876 81 K HN 0.215 nan 8.250 nan 0.000 0.508 82 G N 2.137 110.931 108.800 -0.010 0.000 2.728 82 G HA2 -0.179 3.781 3.960 0.000 0.000 0.294 82 G HA3 -0.179 3.781 3.960 0.000 0.000 0.294 82 G C -2.952 171.936 174.900 -0.020 0.000 1.342 82 G CA -1.218 43.874 45.100 -0.013 0.000 0.866 82 G HN -0.022 nan 8.290 nan 0.000 0.534 83 P HA 0.341 nan 4.420 nan 0.000 0.271 83 P C -0.763 176.504 177.300 -0.056 0.000 1.220 83 P CA 0.261 63.339 63.100 -0.037 0.000 0.768 83 P CB 1.000 32.678 31.700 -0.035 0.000 0.848 84 K N 2.123 122.475 120.400 -0.079 0.000 2.324 84 K HA 0.375 4.695 4.320 0.000 0.000 0.253 84 K C -0.625 175.862 176.600 -0.190 0.000 0.932 84 K CA -1.071 55.152 56.287 -0.107 0.000 0.799 84 K CB 2.496 34.942 32.500 -0.089 0.000 1.154 84 K HN 0.279 nan 8.250 nan 0.000 0.425 85 V N 3.096 122.884 119.914 -0.208 0.000 2.406 85 V HA 0.437 4.557 4.120 0.000 0.000 0.272 85 V C -0.545 175.277 176.094 -0.454 0.000 1.043 85 V CA -0.232 61.857 62.300 -0.351 0.000 0.915 85 V CB 0.398 32.060 31.823 -0.269 0.000 0.988 85 V HN 0.556 nan 8.190 nan 0.000 0.466 86 K N 5.205 125.137 120.400 -0.780 0.000 2.306 86 K HA 0.551 4.871 4.320 0.000 0.000 0.236 86 K C -1.652 174.409 176.600 -0.898 0.000 1.013 86 K CA -0.557 55.319 56.287 -0.685 0.000 0.857 86 K CB 2.060 34.165 32.500 -0.658 0.000 1.214 86 K HN 0.727 nan 8.250 nan 0.000 0.449 87 Y N 0.367 120.554 120.300 -0.188 0.000 2.361 87 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 87 Y C -0.584 175.279 175.900 -0.061 0.000 0.965 87 Y CA -1.050 56.962 58.100 -0.147 0.000 1.091 87 Y CB 1.897 40.257 38.460 -0.166 0.000 1.182 87 Y HN 0.359 nan 8.280 nan 0.000 0.450 88 L N 4.715 125.944 121.223 0.009 0.000 2.313 88 L HA 0.572 4.912 4.340 0.000 0.000 0.283 88 L C -1.945 174.737 176.870 -0.313 0.000 1.013 88 L CA -0.825 53.985 54.840 -0.049 0.000 0.816 88 L CB 0.369 42.358 42.059 -0.117 0.000 1.236 88 L HN 0.469 nan 8.230 nan 0.000 0.419 89 Y N 5.260 125.486 120.300 -0.124 0.000 2.345 89 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 89 Y C -0.318 175.471 175.900 -0.186 0.000 0.959 89 Y CA -0.413 57.627 58.100 -0.099 0.000 1.204 89 Y CB 0.890 39.360 38.460 0.016 0.000 1.135 89 Y HN 0.448 nan 8.280 nan 0.000 0.477 90 F N 3.053 123.097 119.950 0.157 0.000 2.450 90 F HA 0.265 4.792 4.527 0.000 0.000 0.339 90 F C 0.560 176.412 175.800 0.087 0.000 1.146 90 F CA -0.383 57.670 58.000 0.088 0.000 1.267 90 F CB 0.539 39.559 39.000 0.032 0.000 1.178 90 F HN 0.311 nan 8.300 nan 0.000 0.585 91 I N 2.428 123.156 120.570 0.263 0.000 2.519 91 I HA 0.040 4.210 4.170 0.000 0.000 0.287 91 I C 0.378 176.555 176.117 0.101 0.000 1.047 91 I CA -0.297 61.079 61.300 0.127 0.000 1.381 91 I CB 0.815 38.843 38.000 0.046 0.000 1.417 91 I HN 0.466 nan 8.210 nan 0.000 0.540 92 K N 5.288 125.717 120.400 0.049 0.000 2.477 92 K HA -0.070 4.250 4.320 0.000 0.000 0.275 92 K C 0.949 177.573 176.600 0.040 0.000 1.054 92 K CA 1.152 57.454 56.287 0.025 0.000 1.135 92 K CB -0.138 32.347 32.500 -0.026 0.000 0.854 92 K HN 0.966 nan 8.250 nan 0.000 0.484 93 G N 3.598 112.419 108.800 0.035 0.000 2.148 93 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 93 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 93 G C 0.205 175.126 174.900 0.036 0.000 0.981 93 G CA -0.002 45.117 45.100 0.032 0.000 0.670 93 G HN 0.610 nan 8.290 nan 0.000 0.528 94 L N 1.255 122.496 121.223 0.031 0.000 2.601 94 L HA 0.044 4.384 4.340 0.000 0.000 0.277 94 L C 1.331 178.175 176.870 -0.043 0.000 1.219 94 L CA 0.641 55.488 54.840 0.012 0.000 0.915 94 L CB -0.067 41.973 42.059 -0.032 0.000 1.160 94 L HN 0.686 nan 8.230 nan 0.000 0.494 95 N N 2.850 121.545 118.700 -0.008 0.000 2.326 95 N HA -0.018 4.723 4.740 0.000 0.000 0.239 95 N C 0.574 176.028 175.510 -0.093 0.000 1.301 95 N CA -0.571 52.456 53.050 -0.038 0.000 0.909 95 N CB 0.395 38.879 38.487 -0.006 0.000 1.156 95 N HN 0.397 nan 8.380 nan 0.000 0.462 96 N N -0.217 118.425 118.700 -0.097 0.000 2.216 96 N HA -0.086 4.654 4.740 0.000 0.000 0.183 96 N C 1.343 176.788 175.510 -0.108 0.000 1.017 96 N CA 0.405 53.376 53.050 -0.132 0.000 0.861 96 N CB -0.562 37.864 38.487 -0.101 0.000 0.986 96 N HN 0.499 nan 8.380 nan 0.000 0.428 97 L N 1.892 123.077 121.223 -0.063 0.000 2.013 97 L HA -0.159 4.181 4.340 0.000 0.000 0.212 97 L C 1.644 178.491 176.870 -0.038 0.000 1.073 97 L CA 1.675 56.490 54.840 -0.042 0.000 0.753 97 L CB -0.692 41.355 42.059 -0.021 0.000 0.890 97 L HN 0.132 nan 8.230 nan 0.000 0.432 98 N N -0.759 117.926 118.700 -0.025 0.000 2.270 98 N HA -0.109 4.631 4.740 0.000 0.000 0.181 98 N C 1.974 177.455 175.510 -0.050 0.000 1.016 98 N CA 0.903 53.960 53.050 0.011 0.000 0.870 98 N CB -0.172 38.370 38.487 0.092 0.000 0.979 98 N HN 0.328 nan 8.380 nan 0.000 0.431 99 R N 0.116 120.491 120.500 -0.210 0.000 2.096 99 R HA -0.039 4.301 4.340 0.000 0.000 0.235 99 R C 2.187 178.386 176.300 -0.167 0.000 1.127 99 R CA 1.346 57.169 56.100 -0.461 0.000 0.968 99 R CB -0.463 29.365 30.300 -0.786 0.000 0.861 99 R HN 0.216 nan 8.270 nan 0.000 0.440 100 G N 0.127 108.855 108.800 -0.121 0.000 2.422 100 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 100 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 100 G C 1.319 176.196 174.900 -0.039 0.000 1.140 100 G CA 0.445 45.505 45.100 -0.066 0.000 0.775 100 G HN 0.174 nan 8.290 nan 0.000 0.545 101 M N 0.002 119.586 119.600 -0.027 0.000 2.175 101 M HA 0.032 4.512 4.480 0.000 0.000 0.264 101 M C 2.538 178.810 176.300 -0.048 0.000 1.063 101 M CA 0.897 56.185 55.300 -0.019 0.000 1.119 101 M CB -0.022 32.582 32.600 0.008 0.000 1.377 101 M HN 0.080 nan 8.290 nan 0.000 0.415 102 V N -0.161 119.722 119.914 -0.050 0.000 2.283 102 V HA -0.256 3.864 4.120 0.000 0.000 0.243 102 V C 2.206 178.180 176.094 -0.200 0.000 1.039 102 V CA 1.658 63.836 62.300 -0.204 0.000 1.016 102 V CB -0.717 31.035 31.823 -0.119 0.000 0.650 102 V HN 0.450 nan 8.190 nan 0.000 0.449 103 L N 0.571 121.758 121.223 -0.061 0.000 2.043 103 L HA -0.159 4.181 4.340 0.000 0.000 0.212 103 L C 2.571 179.376 176.870 -0.110 0.000 1.075 103 L CA 1.896 56.680 54.840 -0.094 0.000 0.752 103 L CB -1.077 40.971 42.059 -0.019 0.000 0.891 103 L HN 0.500 nan 8.230 nan 0.000 0.432 104 G N -1.577 107.177 108.800 -0.075 0.000 2.403 104 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 104 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 104 G C 1.795 176.664 174.900 -0.052 0.000 1.154 104 G CA 0.854 45.919 45.100 -0.058 0.000 0.784 104 G HN 0.370 nan 8.290 nan 0.000 0.538 105 S N -0.107 115.560 115.700 -0.056 0.000 2.368 105 S HA 0.017 4.487 4.470 0.000 0.000 0.224 105 S C 2.415 177.009 174.600 -0.011 0.000 1.029 105 S CA 0.917 59.106 58.200 -0.018 0.000 0.988 105 S CB -0.279 62.928 63.200 0.012 0.000 0.838 105 S HN 0.305 nan 8.310 nan 0.000 0.462 106 L N 1.160 122.342 121.223 -0.068 0.000 1.970 106 L HA -0.124 4.216 4.340 0.000 0.000 0.212 106 L C 2.971 179.806 176.870 -0.058 0.000 1.071 106 L CA 1.589 56.392 54.840 -0.061 0.000 0.751 106 L CB -0.691 41.243 42.059 -0.209 0.000 0.889 106 L HN 0.471 nan 8.230 nan 0.000 0.432 107 A N -0.770 121.993 122.820 -0.095 0.000 2.070 107 A HA -0.077 4.243 4.320 0.000 0.000 0.220 107 A C 2.278 179.844 177.584 -0.030 0.000 1.159 107 A CA 1.524 53.517 52.037 -0.073 0.000 0.656 107 A CB -0.540 18.409 19.000 -0.084 0.000 0.800 107 A HN 0.467 nan 8.150 nan 0.000 0.453 108 A N -0.865 121.943 122.820 -0.019 0.000 2.132 108 A HA 0.155 4.475 4.320 0.000 0.000 0.213 108 A C 2.015 179.606 177.584 0.011 0.000 1.154 108 A CA 1.753 53.788 52.037 -0.003 0.000 0.753 108 A CB -0.416 18.582 19.000 -0.002 0.000 0.826 108 A HN 0.687 nan 8.150 nan 0.000 0.469 109 T N -4.967 109.600 114.554 0.022 0.000 3.003 109 T HA 0.455 4.805 4.350 0.000 0.000 0.261 109 T C 0.004 174.731 174.700 0.045 0.000 1.003 109 T CA 0.024 62.146 62.100 0.037 0.000 0.917 109 T CB 0.322 69.223 68.868 0.055 0.000 1.084 109 T HN -0.014 nan 8.240 nan 0.000 0.522 110 V N 2.095 122.036 119.914 0.045 0.000 2.686 110 V HA 0.536 4.656 4.120 0.000 0.000 0.306 110 V C -0.887 175.240 176.094 0.054 0.000 1.065 110 V CA -1.116 61.224 62.300 0.066 0.000 0.894 110 V CB 2.166 34.055 31.823 0.109 0.000 1.004 110 V HN 0.223 nan 8.190 nan 0.000 0.424 111 R N 4.592 125.124 120.500 0.054 0.000 2.298 111 R HA 0.557 4.897 4.340 0.000 0.000 0.310 111 R C -1.073 175.263 176.300 0.061 0.000 1.068 111 R CA -0.260 55.865 56.100 0.043 0.000 0.957 111 R CB 0.882 31.201 30.300 0.031 0.000 1.003 111 R HN 0.505 nan 8.270 nan 0.000 0.454 112 L N 2.132 123.388 121.223 0.055 0.000 2.329 112 L HA 0.388 4.728 4.340 0.000 0.000 0.279 112 L C 0.855 177.755 176.870 0.050 0.000 1.014 112 L CA -0.674 54.215 54.840 0.081 0.000 0.814 112 L CB 1.486 43.593 42.059 0.079 0.000 1.257 112 L HN 0.483 nan 8.230 nan 0.000 0.424 113 Q N 0.000 119.829 119.800 0.048 0.000 2.315 113 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 113 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 113 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 113 Q HN 0.000 nan 8.270 nan 0.000 0.481