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 1rjy_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.606 32.600 0.010 0.000 1.302 1 I N 1.380 121.950 120.570 -0.000 0.000 2.787 1 I HA 0.430 4.562 4.170 -0.063 0.000 0.294 1 I C -1.144 175.005 176.117 0.053 0.000 1.365 1 I CA -0.375 60.926 61.300 0.001 0.000 1.029 1 I CB 2.549 40.519 38.000 -0.050 0.000 1.313 1 I HN 0.681 nan 8.210 nan 0.000 0.431 2 Q N 4.059 123.912 119.800 0.088 0.000 2.372 2 Q HA 0.568 4.870 4.340 -0.063 0.000 0.273 2 Q C -1.217 174.897 176.000 0.189 0.000 1.078 2 Q CA -1.012 54.899 55.803 0.179 0.000 0.806 2 Q CB 3.643 32.481 28.738 0.166 0.000 1.332 2 Q HN 0.378 nan 8.270 nan 0.000 0.435 3 K N 1.339 121.906 120.400 0.278 0.000 2.323 3 K HA 0.421 4.704 4.320 -0.063 0.000 0.259 3 K C -0.865 175.870 176.600 0.225 0.000 0.947 3 K CA -0.599 55.819 56.287 0.218 0.000 0.819 3 K CB 1.945 34.570 32.500 0.207 0.000 1.109 3 K HN 0.429 nan 8.250 nan 0.000 0.429 4 T N 5.375 120.021 114.554 0.154 0.000 2.814 4 T HA 0.133 4.446 4.350 -0.063 0.000 0.297 4 T C -2.123 172.616 174.700 0.066 0.000 0.956 4 T CA -1.098 61.069 62.100 0.113 0.000 1.123 4 T CB 0.338 69.260 68.868 0.090 0.000 0.902 4 T HN 0.369 nan 8.240 nan 0.000 0.528 5 P HA 0.097 nan 4.420 nan 0.000 0.268 5 P C -0.656 176.656 177.300 0.021 0.000 1.205 5 P CA -0.452 62.656 63.100 0.013 0.000 0.771 5 P CB 0.679 32.270 31.700 -0.182 0.000 0.858 6 Q N 2.148 121.972 119.800 0.040 0.000 2.245 6 Q HA 0.566 4.869 4.340 -0.063 0.000 0.256 6 Q C 0.005 176.013 176.000 0.013 0.000 0.942 6 Q CA -0.544 55.273 55.803 0.023 0.000 0.896 6 Q CB 1.739 30.487 28.738 0.017 0.000 1.272 6 Q HN 0.475 nan 8.270 nan 0.000 0.442 7 I N 1.348 121.938 120.570 0.033 0.000 2.545 7 I HA 0.335 4.467 4.170 -0.063 0.000 0.292 7 I C -0.282 175.907 176.117 0.121 0.000 1.040 7 I CA -0.619 60.715 61.300 0.057 0.000 1.068 7 I CB 2.084 40.103 38.000 0.031 0.000 1.251 7 I HN 0.247 nan 8.210 nan 0.000 0.424 8 Q N 4.630 124.557 119.800 0.211 0.000 2.337 8 Q HA 0.637 4.939 4.340 -0.063 0.000 0.270 8 Q C -1.501 174.743 176.000 0.407 0.000 1.043 8 Q CA -0.808 55.184 55.803 0.314 0.000 0.794 8 Q CB 3.592 32.543 28.738 0.354 0.000 1.281 8 Q HN 0.395 nan 8.270 nan 0.000 0.446 9 V N 3.892 124.034 119.914 0.379 0.000 2.487 9 V HA 0.632 4.715 4.120 -0.063 0.000 0.298 9 V C -1.082 175.285 176.094 0.456 0.000 1.028 9 V CA -0.634 61.819 62.300 0.256 0.000 0.860 9 V CB 0.612 32.548 31.823 0.188 0.000 0.991 9 V HN 0.768 nan 8.190 nan 0.000 0.427 10 Y N 1.658 122.024 120.300 0.110 0.000 2.702 10 Y HA 0.726 5.241 4.550 -0.058 0.000 0.336 10 Y C -0.298 175.582 175.900 -0.033 0.000 1.203 10 Y CA -1.156 57.062 58.100 0.196 0.000 1.072 10 Y CB 0.914 39.478 38.460 0.172 0.000 1.327 10 Y HN 0.536 nan 8.280 nan 0.000 0.456 11 S N 0.875 116.683 115.700 0.180 0.000 2.646 11 S HA 0.422 4.854 4.470 -0.063 0.000 0.276 11 S C 0.707 175.365 174.600 0.098 0.000 1.222 11 S CA -0.538 57.686 58.200 0.039 0.000 1.014 11 S CB 2.092 65.442 63.200 0.250 0.000 0.991 11 S HN 0.996 nan 8.310 nan 0.000 0.533 12 R N 0.379 120.847 120.500 -0.055 0.000 2.115 12 R HA 0.010 4.312 4.340 -0.063 0.000 0.226 12 R C 0.009 176.102 176.300 -0.345 0.000 1.100 12 R CA 0.946 56.913 56.100 -0.222 0.000 0.980 12 R CB -0.045 30.010 30.300 -0.408 0.000 0.875 12 R HN 0.761 nan 8.270 nan 0.000 0.445 13 H N -0.480 118.644 119.070 0.091 0.000 2.731 13 H HA 0.340 4.858 4.556 -0.062 0.000 0.368 13 H C -2.424 172.971 175.328 0.111 0.000 1.168 13 H CA -2.839 53.254 56.048 0.076 0.000 1.181 13 H CB 1.431 31.215 29.762 0.036 0.000 1.743 13 H HN -0.047 nan 8.280 nan 0.000 0.547 14 P HA -0.020 nan 4.420 nan 0.000 0.261 14 P C -2.289 175.124 177.300 0.187 0.000 1.183 14 P CA -0.574 62.634 63.100 0.179 0.000 0.761 14 P CB -0.175 31.599 31.700 0.124 0.000 0.785 15 P HA 0.101 nan 4.420 nan 0.000 0.271 15 P C -0.571 176.821 177.300 0.154 0.000 1.220 15 P CA 0.392 63.648 63.100 0.260 0.000 0.768 15 P CB 0.950 32.959 31.700 0.515 0.000 0.848 16 E N 2.644 122.896 120.200 0.087 0.000 2.274 16 E HA 0.180 4.492 4.350 -0.063 0.000 0.269 16 E C -0.621 175.995 176.600 0.026 0.000 0.891 16 E CA -0.802 55.628 56.400 0.051 0.000 0.784 16 E CB 0.954 30.667 29.700 0.023 0.000 1.225 16 E HN 0.326 nan 8.360 nan 0.000 0.412 17 N N 1.844 120.572 118.700 0.046 0.000 2.357 17 N HA 0.009 4.711 4.740 -0.063 0.000 0.257 17 N C 0.978 176.490 175.510 0.003 0.000 1.250 17 N CA 1.756 54.829 53.050 0.038 0.000 0.862 17 N CB 0.952 39.470 38.487 0.051 0.000 1.066 17 N HN 0.918 nan 8.380 nan 0.000 0.468 18 G N 1.646 110.436 108.800 -0.016 0.000 2.253 18 G HA2 -0.309 3.614 3.960 -0.063 0.000 0.251 18 G HA3 -0.309 3.614 3.960 -0.063 0.000 0.251 18 G C -0.057 174.808 174.900 -0.058 0.000 0.998 18 G CA 0.135 45.218 45.100 -0.028 0.000 0.621 18 G HN 0.558 nan 8.290 nan 0.000 0.524 19 K N 1.750 122.103 120.400 -0.078 0.000 2.234 19 K HA 0.459 4.742 4.320 -0.063 0.000 0.277 19 K C -2.539 173.968 176.600 -0.155 0.000 1.038 19 K CA -1.910 54.322 56.287 -0.093 0.000 0.888 19 K CB 1.541 33.999 32.500 -0.070 0.000 1.091 19 K HN 0.037 nan 8.250 nan 0.000 0.467 20 P HA -0.086 nan 4.420 nan 0.000 0.264 20 P C -0.570 176.632 177.300 -0.162 0.000 1.179 20 P CA 0.350 63.355 63.100 -0.158 0.000 0.763 20 P CB 0.495 32.145 31.700 -0.082 0.000 0.806 21 N N 1.865 120.431 118.700 -0.223 0.000 3.418 21 N HA 0.527 5.230 4.740 -0.063 0.000 0.316 21 N C -1.575 174.003 175.510 0.113 0.000 1.601 21 N CA -0.505 52.501 53.050 -0.072 0.000 0.805 21 N CB 1.227 39.572 38.487 -0.237 0.000 1.873 21 N HN 0.119 nan 8.380 nan 0.000 0.615 22 I N 1.742 122.455 120.570 0.238 0.000 2.534 22 I HA 0.318 4.451 4.170 -0.063 0.000 0.288 22 I C -0.996 175.120 176.117 -0.003 0.000 1.077 22 I CA -0.743 60.652 61.300 0.158 0.000 1.051 22 I CB 2.366 40.367 38.000 0.003 0.000 1.234 22 I HN 0.316 nan 8.210 nan 0.000 0.425 23 L N 7.514 128.518 121.223 -0.364 0.000 2.289 23 L HA 0.535 4.837 4.340 -0.063 0.000 0.285 23 L C -0.579 175.962 176.870 -0.548 0.000 1.049 23 L CA 0.078 54.398 54.840 -0.866 0.000 0.804 23 L CB 0.840 41.902 42.059 -1.661 0.000 1.195 23 L HN 0.486 nan 8.230 nan 0.000 0.428 24 N N 3.097 121.406 118.700 -0.651 0.000 2.384 24 N HA 0.426 5.129 4.740 -0.063 0.000 0.301 24 N C -1.491 173.722 175.510 -0.496 0.000 1.133 24 N CA -0.362 52.335 53.050 -0.589 0.000 0.853 24 N CB 1.985 39.911 38.487 -0.935 0.000 1.241 24 N HN 0.601 nan 8.380 nan 0.000 0.502 25 c N 3.122 121.596 118.600 -0.210 0.000 2.455 25 c HA 0.358 4.890 4.570 -0.063 0.000 0.321 25 c C -1.038 173.139 174.090 0.145 0.000 1.102 25 c CA -0.734 55.571 56.329 -0.040 0.000 1.413 25 c CB -1.472 41.004 42.510 -0.057 0.000 1.952 25 c HN 0.642 nan 8.230 nan 0.000 0.428 26 Y N 5.538 125.911 120.300 0.123 0.000 2.383 26 Y HA 0.631 5.141 4.550 -0.066 0.000 0.344 26 Y C -0.437 175.571 175.900 0.180 0.000 0.986 26 Y CA -0.386 57.837 58.100 0.206 0.000 1.175 26 Y CB 1.092 39.756 38.460 0.340 0.000 1.152 26 Y HN 0.500 nan 8.280 nan 0.000 0.511 27 V N 6.861 126.792 119.914 0.028 0.000 2.409 27 V HA 0.559 4.642 4.120 -0.063 0.000 0.291 27 V C -0.078 176.053 176.094 0.063 0.000 1.020 27 V CA -0.378 61.927 62.300 0.009 0.000 0.848 27 V CB 1.367 33.195 31.823 0.009 0.000 0.990 27 V HN 0.895 nan 8.190 nan 0.000 0.430 28 T N 0.913 115.471 114.554 0.008 0.000 2.831 28 T HA 0.532 4.844 4.350 -0.063 0.000 0.287 28 T C -0.280 174.504 174.700 0.141 0.000 1.070 28 T CA -0.609 61.503 62.100 0.019 0.000 1.010 28 T CB 1.870 70.580 68.868 -0.262 0.000 1.264 28 T HN 0.395 nan 8.240 nan 0.000 0.532 29 Q N -0.445 119.378 119.800 0.039 0.000 2.481 29 Q HA -0.147 4.155 4.340 -0.063 0.000 0.272 29 Q C -0.544 175.536 176.000 0.134 0.000 1.157 29 Q CA 0.797 56.634 55.803 0.056 0.000 0.935 29 Q CB -2.500 26.268 28.738 0.051 0.000 1.338 29 Q HN 0.792 nan 8.270 nan 0.000 0.494 30 F N -2.022 117.968 119.950 0.066 0.000 2.523 30 F HA 0.880 5.384 4.527 -0.037 0.000 0.329 30 F C 0.042 176.004 175.800 0.271 0.000 1.061 30 F CA -1.129 56.868 58.000 -0.005 0.000 0.967 30 F CB 1.706 40.467 39.000 -0.398 0.000 1.218 30 F HN 0.035 nan 8.300 nan 0.000 0.480 31 H N 1.473 120.810 119.070 0.444 0.000 3.151 31 H HA 0.292 4.812 4.556 -0.061 0.000 0.333 31 H C -3.150 172.465 175.328 0.478 0.000 1.093 31 H CA -1.532 54.793 56.048 0.461 0.000 1.342 31 H CB 2.976 32.918 29.762 0.300 0.000 1.983 31 H HN 0.535 nan 8.280 nan 0.000 0.503 32 P HA 0.073 nan 4.420 nan 0.000 0.271 32 P C -2.154 175.225 177.300 0.132 0.000 1.244 32 P CA -0.909 62.293 63.100 0.171 0.000 0.793 32 P CB 0.842 32.611 31.700 0.114 0.000 0.984 33 P HA -0.132 nan 4.420 nan 0.000 0.221 33 P C 0.609 177.910 177.300 0.002 0.000 1.150 33 P CA 1.284 64.062 63.100 -0.535 0.000 0.800 33 P CB -0.375 30.532 31.700 -1.322 0.000 0.787 34 H N 0.776 119.807 119.070 -0.065 0.000 3.004 34 H HA 0.378 4.903 4.556 -0.052 0.000 0.316 34 H C -0.259 175.088 175.328 0.031 0.000 1.014 34 H CA 0.296 56.322 56.048 -0.037 0.000 1.454 34 H CB -0.515 29.204 29.762 -0.071 0.000 1.472 34 H HN 0.001 nan 8.280 nan 0.000 0.571 35 I N 3.932 124.208 120.570 -0.490 0.000 2.841 35 I HA 0.271 4.404 4.170 -0.063 0.000 0.298 35 I C -1.325 174.520 176.117 -0.453 0.000 1.304 35 I CA -0.667 60.360 61.300 -0.456 0.000 1.019 35 I CB 1.892 39.565 38.000 -0.545 0.000 1.282 35 I HN 0.673 nan 8.210 nan 0.000 0.432 36 E N 7.042 127.032 120.200 -0.350 0.000 2.165 36 E HA 0.554 4.867 4.350 -0.063 0.000 0.266 36 E C -1.335 175.157 176.600 -0.179 0.000 0.889 36 E CA -0.507 55.756 56.400 -0.229 0.000 0.756 36 E CB 2.436 32.031 29.700 -0.175 0.000 1.131 36 E HN 0.375 nan 8.360 nan 0.000 0.411 37 I N 2.769 123.251 120.570 -0.147 0.000 2.436 37 I HA 0.260 4.392 4.170 -0.063 0.000 0.289 37 I C -0.346 175.712 176.117 -0.098 0.000 1.010 37 I CA -0.576 60.648 61.300 -0.126 0.000 1.098 37 I CB 1.593 39.520 38.000 -0.122 0.000 1.266 37 I HN 0.332 nan 8.210 nan 0.000 0.434 38 Q N 6.366 126.111 119.800 -0.092 0.000 2.397 38 Q HA 0.657 4.959 4.340 -0.063 0.000 0.275 38 Q C -1.246 174.704 176.000 -0.082 0.000 1.090 38 Q CA -0.883 54.873 55.803 -0.079 0.000 0.809 38 Q CB 3.501 32.200 28.738 -0.066 0.000 1.362 38 Q HN 0.544 nan 8.270 nan 0.000 0.431 39 M N 2.770 122.325 119.600 -0.075 0.000 2.436 39 M HA 0.549 4.992 4.480 -0.063 0.000 0.331 39 M C -1.048 175.227 176.300 -0.041 0.000 1.135 39 M CA -0.586 54.671 55.300 -0.072 0.000 0.987 39 M CB 1.337 33.883 32.600 -0.090 0.000 1.687 39 M HN 0.376 nan 8.290 nan 0.000 0.445 40 L N 2.167 123.372 121.223 -0.031 0.000 2.362 40 L HA 0.632 4.934 4.340 -0.063 0.000 0.271 40 L C -0.489 176.367 176.870 -0.024 0.000 1.002 40 L CA -0.822 54.002 54.840 -0.027 0.000 0.818 40 L CB 2.056 44.083 42.059 -0.054 0.000 1.298 40 L HN 0.621 nan 8.230 nan 0.000 0.420 41 K N 2.718 123.071 120.400 -0.078 0.000 2.483 41 K HA 0.295 4.577 4.320 -0.063 0.000 0.256 41 K C -0.479 176.014 176.600 -0.179 0.000 0.961 41 K CA -0.463 55.664 56.287 -0.266 0.000 0.873 41 K CB 0.684 33.070 32.500 -0.190 0.000 1.107 41 K HN 0.681 nan 8.250 nan 0.000 0.432 42 N N 3.115 121.706 118.700 -0.183 0.000 2.721 42 N HA -0.219 4.483 4.740 -0.063 0.000 0.249 42 N C 0.541 176.043 175.510 -0.013 0.000 1.072 42 N CA 1.530 54.539 53.050 -0.068 0.000 0.710 42 N CB -1.213 37.231 38.487 -0.072 0.000 0.993 42 N HN 1.112 nan 8.380 nan 0.000 0.547 43 G N -1.011 107.794 108.800 0.008 0.000 2.225 43 G HA2 -0.358 3.564 3.960 -0.063 0.000 0.254 43 G HA3 -0.358 3.564 3.960 -0.063 0.000 0.254 43 G C -0.001 174.897 174.900 -0.002 0.000 0.988 43 G CA 0.787 45.900 45.100 0.022 0.000 0.625 43 G HN 0.627 nan 8.290 nan 0.000 0.527 44 K N 0.993 121.383 120.400 -0.018 0.000 2.206 44 K HA 0.497 4.780 4.320 -0.063 0.000 0.264 44 K C 0.551 177.140 176.600 -0.019 0.000 0.967 44 K CA -0.796 55.482 56.287 -0.016 0.000 0.844 44 K CB 0.767 33.259 32.500 -0.013 0.000 1.099 44 K HN 0.162 nan 8.250 nan 0.000 0.441 45 K N 4.551 124.941 120.400 -0.017 0.000 2.524 45 K HA -0.023 4.260 4.320 -0.063 0.000 0.279 45 K C -0.490 176.103 176.600 -0.011 0.000 0.993 45 K CA 0.210 56.485 56.287 -0.020 0.000 1.030 45 K CB 0.318 32.805 32.500 -0.022 0.000 0.891 45 K HN 0.531 nan 8.250 nan 0.000 0.488 46 I N 8.001 128.565 120.570 -0.010 0.000 2.325 46 I HA 0.085 4.217 4.170 -0.063 0.000 0.291 46 I C -1.555 174.555 176.117 -0.011 0.000 1.019 46 I CA -2.239 59.063 61.300 0.003 0.000 1.302 46 I CB 1.401 39.412 38.000 0.018 0.000 1.401 46 I HN 0.664 nan 8.210 nan 0.000 0.485 47 P HA -0.137 nan 4.420 nan 0.000 0.211 47 P C -0.149 177.138 177.300 -0.022 0.000 1.179 47 P CA 1.295 64.387 63.100 -0.013 0.000 0.910 47 P CB 0.147 31.844 31.700 -0.004 0.000 0.785 48 K N 0.349 120.739 120.400 -0.017 0.000 2.171 48 K HA 0.282 4.564 4.320 -0.063 0.000 0.274 48 K C -0.994 175.573 176.600 -0.055 0.000 1.110 48 K CA -0.143 56.127 56.287 -0.029 0.000 0.952 48 K CB 0.114 32.607 32.500 -0.012 0.000 1.309 48 K HN -0.094 nan 8.250 nan 0.000 0.414 49 V N 3.371 123.235 119.914 -0.083 0.000 2.407 49 V HA 0.158 4.241 4.120 -0.063 0.000 0.291 49 V C -0.030 175.950 176.094 -0.189 0.000 1.018 49 V CA -0.920 61.298 62.300 -0.137 0.000 0.842 49 V CB 1.532 33.286 31.823 -0.115 0.000 0.996 49 V HN 0.618 nan 8.190 nan 0.000 0.426 50 E N 4.796 124.792 120.200 -0.339 0.000 2.319 50 E HA 0.567 4.879 4.350 -0.063 0.000 0.268 50 E C -0.872 175.503 176.600 -0.375 0.000 1.050 50 E CA -0.687 55.481 56.400 -0.386 0.000 0.878 50 E CB 1.396 30.777 29.700 -0.530 0.000 1.066 50 E HN 0.399 nan 8.360 nan 0.000 0.406 51 M N 1.642 121.133 119.600 -0.182 0.000 2.326 51 M HA 0.212 4.655 4.480 -0.063 0.000 0.306 51 M C -0.080 176.226 176.300 0.011 0.000 1.054 51 M CA -0.718 54.540 55.300 -0.070 0.000 0.922 51 M CB 1.681 34.257 32.600 -0.039 0.000 1.632 51 M HN 0.549 nan 8.290 nan 0.000 0.436 52 S N 1.278 117.027 115.700 0.081 0.000 2.634 52 S HA 0.355 4.787 4.470 -0.063 0.000 0.261 52 S C -0.057 174.587 174.600 0.073 0.000 1.271 52 S CA -0.675 57.589 58.200 0.107 0.000 0.985 52 S CB 0.926 64.217 63.200 0.151 0.000 0.968 52 S HN 0.625 nan 8.310 nan 0.000 0.568 53 D N 0.581 121.017 120.400 0.061 0.000 2.368 53 D HA 0.115 4.717 4.640 -0.063 0.000 0.240 53 D C -0.089 176.228 176.300 0.030 0.000 1.169 53 D CA 0.262 54.286 54.000 0.040 0.000 0.906 53 D CB 0.598 41.416 40.800 0.031 0.000 1.187 53 D HN 0.587 nan 8.370 nan 0.000 0.435 54 M N 0.933 120.549 119.600 0.026 0.000 2.314 54 M HA 0.213 4.655 4.480 -0.063 0.000 0.342 54 M C -0.730 175.539 176.300 -0.051 0.000 1.171 54 M CA 0.139 55.446 55.300 0.011 0.000 1.098 54 M CB 0.803 33.447 32.600 0.073 0.000 1.559 54 M HN 0.173 nan 8.290 nan 0.000 0.459 55 S N 2.822 118.352 115.700 -0.284 0.000 2.697 55 S HA 0.816 5.248 4.470 -0.063 0.000 0.289 55 S C -1.371 172.986 174.600 -0.404 0.000 1.149 55 S CA -0.685 57.277 58.200 -0.396 0.000 0.850 55 S CB 1.721 64.521 63.200 -0.666 0.000 1.151 55 S HN 0.662 nan 8.310 nan 0.000 0.491 56 F N -0.061 119.685 119.950 -0.340 0.000 2.599 56 F HA 0.874 5.362 4.527 -0.065 0.000 0.311 56 F C -0.156 175.624 175.800 -0.033 0.000 1.076 56 F CA -0.906 56.883 58.000 -0.353 0.000 0.937 56 F CB 0.868 39.347 39.000 -0.870 0.000 1.282 56 F HN 0.583 nan 8.300 nan 0.000 0.460 57 S N 1.082 116.919 115.700 0.227 0.000 2.758 57 S HA 0.428 4.860 4.470 -0.063 0.000 0.292 57 S C 0.583 175.155 174.600 -0.047 0.000 1.131 57 S CA -0.754 57.481 58.200 0.059 0.000 0.997 57 S CB 1.487 64.696 63.200 0.015 0.000 1.111 57 S HN 0.699 nan 8.310 nan 0.000 0.552 58 K N 1.059 121.350 120.400 -0.181 0.000 2.228 58 K HA -0.128 4.155 4.320 -0.063 0.000 0.205 58 K C 1.123 177.408 176.600 -0.524 0.000 1.045 58 K CA 1.734 57.817 56.287 -0.340 0.000 0.931 58 K CB -0.542 31.809 32.500 -0.248 0.000 0.727 58 K HN 0.797 nan 8.250 nan 0.000 0.458 59 D N -1.983 118.233 120.400 -0.306 0.000 2.328 59 D HA -0.104 4.498 4.640 -0.063 0.000 0.226 59 D C -0.102 176.131 176.300 -0.112 0.000 1.066 59 D CA -0.138 53.712 54.000 -0.251 0.000 0.861 59 D CB -0.420 40.337 40.800 -0.071 0.000 0.912 59 D HN 0.477 nan 8.370 nan 0.000 0.521 60 W N -0.149 121.166 121.300 0.025 0.000 1.277 60 W HA -0.297 4.323 4.660 -0.066 0.000 0.236 60 W C 0.480 176.872 176.519 -0.211 0.000 0.973 60 W CA 0.448 57.720 57.345 -0.122 0.000 0.390 60 W CB -2.234 27.130 29.460 -0.160 0.000 1.977 60 W HN 0.190 nan 8.180 nan 0.000 1.223 61 S N 1.006 116.756 115.700 0.084 0.000 2.580 61 S HA 0.594 5.026 4.470 -0.063 0.000 0.274 61 S C -0.233 174.232 174.600 -0.225 0.000 1.329 61 S CA -0.558 57.647 58.200 0.008 0.000 1.036 61 S CB 0.826 64.059 63.200 0.054 0.000 0.919 61 S HN 0.074 nan 8.310 nan 0.000 0.515 62 F N 1.472 121.221 119.950 -0.335 0.000 2.380 62 F HA 0.604 5.095 4.527 -0.060 0.000 0.321 62 F C 0.213 175.620 175.800 -0.655 0.000 1.103 62 F CA -0.583 57.084 58.000 -0.555 0.000 1.067 62 F CB 0.893 39.374 39.000 -0.864 0.000 1.265 62 F HN 0.780 nan 8.300 nan 0.000 0.517 63 Y N 0.335 120.532 120.300 -0.171 0.000 2.571 63 Y HA 0.821 5.331 4.550 -0.065 0.000 0.341 63 Y C -1.563 174.458 175.900 0.201 0.000 1.076 63 Y CA -1.724 56.373 58.100 -0.005 0.000 1.029 63 Y CB 1.512 39.943 38.460 -0.048 0.000 1.308 63 Y HN 0.666 nan 8.280 nan 0.000 0.461 64 I N 2.485 123.299 120.570 0.407 0.000 2.947 64 I HA 0.554 4.686 4.170 -0.063 0.000 0.301 64 I C -2.350 173.997 176.117 0.383 0.000 1.453 64 I CA -1.166 60.330 61.300 0.326 0.000 0.984 64 I CB 2.399 40.558 38.000 0.266 0.000 1.333 64 I HN 0.840 nan 8.210 nan 0.000 0.475 65 L N 5.856 127.275 121.223 0.327 0.000 2.356 65 L HA 0.902 5.205 4.340 -0.063 0.000 0.277 65 L C -0.895 176.086 176.870 0.186 0.000 0.996 65 L CA -0.029 55.000 54.840 0.315 0.000 0.822 65 L CB 1.508 43.750 42.059 0.305 0.000 1.256 65 L HN 0.635 nan 8.230 nan 0.000 0.413 66 A N 3.388 126.273 122.820 0.109 0.000 2.337 66 A HA 0.840 5.122 4.320 -0.063 0.000 0.329 66 A C -1.328 176.246 177.584 -0.016 0.000 1.146 66 A CA -0.276 51.751 52.037 -0.016 0.000 0.800 66 A CB 0.578 19.544 19.000 -0.055 0.000 1.220 66 A HN 1.020 nan 8.150 nan 0.000 0.472 67 H N -1.403 117.611 119.070 -0.092 0.000 3.016 67 H HA 0.866 5.389 4.556 -0.055 0.000 0.362 67 H C -0.771 174.484 175.328 -0.122 0.000 1.233 67 H CA -0.300 55.661 56.048 -0.145 0.000 1.124 67 H CB 1.637 31.319 29.762 -0.134 0.000 1.850 67 H HN 0.591 nan 8.280 nan 0.000 0.549 68 T N 0.240 114.774 114.554 -0.033 0.000 2.868 68 T HA 0.289 4.601 4.350 -0.063 0.000 0.306 68 T C -1.190 173.527 174.700 0.028 0.000 1.224 68 T CA -0.843 61.237 62.100 -0.034 0.000 1.012 68 T CB 1.485 70.298 68.868 -0.091 0.000 1.221 68 T HN 0.743 nan 8.240 nan 0.000 0.499 69 E N 1.664 121.910 120.200 0.077 0.000 2.366 69 E HA 0.578 4.890 4.350 -0.063 0.000 0.266 69 E C -0.829 175.892 176.600 0.201 0.000 1.051 69 E CA -0.370 56.105 56.400 0.125 0.000 0.884 69 E CB 0.791 30.540 29.700 0.082 0.000 1.006 69 E HN 0.458 nan 8.360 nan 0.000 0.417 70 F N -1.805 118.070 119.950 -0.125 0.000 2.744 70 F HA 0.370 4.867 4.527 -0.051 0.000 0.311 70 F C -1.533 174.191 175.800 -0.127 0.000 1.144 70 F CA -1.016 56.893 58.000 -0.152 0.000 0.938 70 F CB 1.131 39.905 39.000 -0.377 0.000 1.292 70 F HN 0.125 nan 8.300 nan 0.000 0.444 71 T N 4.536 118.875 114.554 -0.358 0.000 2.991 71 T HA 0.433 4.745 4.350 -0.063 0.000 0.347 71 T C -2.799 171.725 174.700 -0.293 0.000 1.122 71 T CA -1.072 60.782 62.100 -0.410 0.000 1.062 71 T CB 1.079 69.860 68.868 -0.145 0.000 1.043 71 T HN 0.532 nan 8.240 nan 0.000 0.491 72 P HA 0.219 nan 4.420 nan 0.000 0.269 72 P C -0.193 177.182 177.300 0.124 0.000 1.209 72 P CA -0.046 63.055 63.100 0.002 0.000 0.776 72 P CB 0.732 32.473 31.700 0.068 0.000 0.876 73 T N -2.390 112.315 114.554 0.251 0.000 2.865 73 T HA 0.265 4.577 4.350 -0.063 0.000 0.294 73 T C 0.900 175.715 174.700 0.191 0.000 1.119 73 T CA -0.523 61.679 62.100 0.169 0.000 1.007 73 T CB 1.717 70.668 68.868 0.139 0.000 1.225 73 T HN 0.214 nan 8.240 nan 0.000 0.515 74 E N 0.430 120.704 120.200 0.123 0.000 2.204 74 E HA -0.046 4.266 4.350 -0.063 0.000 0.194 74 E C 1.898 178.559 176.600 0.102 0.000 0.989 74 E CA 2.173 58.633 56.400 0.100 0.000 0.824 74 E CB -0.459 29.278 29.700 0.061 0.000 0.756 74 E HN 0.855 nan 8.360 nan 0.000 0.477 75 T N -2.655 111.961 114.554 0.104 0.000 3.001 75 T HA 0.146 4.458 4.350 -0.063 0.000 0.251 75 T C 0.266 175.026 174.700 0.101 0.000 1.040 75 T CA -0.408 61.742 62.100 0.085 0.000 0.985 75 T CB 0.099 68.999 68.868 0.053 0.000 1.011 75 T HN -0.153 nan 8.240 nan 0.000 0.509 76 D N 2.942 123.433 120.400 0.152 0.000 2.389 76 D HA 0.292 4.894 4.640 -0.063 0.000 0.247 76 D C -0.299 176.088 176.300 0.145 0.000 1.128 76 D CA 0.438 54.501 54.000 0.104 0.000 0.884 76 D CB 1.403 42.282 40.800 0.131 0.000 1.194 76 D HN 0.161 nan 8.370 nan 0.000 0.441 77 T N 2.456 117.003 114.554 -0.011 0.000 2.795 77 T HA 0.398 4.710 4.350 -0.063 0.000 0.282 77 T C -0.483 174.177 174.700 -0.065 0.000 0.980 77 T CA -0.394 61.772 62.100 0.110 0.000 1.012 77 T CB 0.441 69.385 68.868 0.127 0.000 0.936 77 T HN 0.128 nan 8.240 nan 0.000 0.457 78 Y N 0.845 121.350 120.300 0.342 0.000 2.485 78 Y HA 0.720 5.225 4.550 -0.074 0.000 0.345 78 Y C 0.207 176.191 175.900 0.140 0.000 0.998 78 Y CA -0.929 57.280 58.100 0.181 0.000 1.059 78 Y CB 2.015 40.497 38.460 0.036 0.000 1.234 78 Y HN 0.847 nan 8.280 nan 0.000 0.461 79 A N 0.592 123.467 122.820 0.092 0.000 2.609 79 A HA 0.683 4.965 4.320 -0.063 0.000 0.291 79 A C -1.905 175.598 177.584 -0.136 0.000 1.096 79 A CA -0.740 51.201 52.037 -0.160 0.000 0.684 79 A CB 1.190 19.804 19.000 -0.644 0.000 1.282 79 A HN 0.830 nan 8.150 nan 0.000 0.412 80 c N 0.860 119.364 118.600 -0.159 0.000 2.369 80 c HA 0.839 5.371 4.570 -0.063 0.000 0.322 80 c C -0.023 173.986 174.090 -0.135 0.000 1.258 80 c CA -0.453 55.804 56.329 -0.120 0.000 1.487 80 c CB 0.371 42.833 42.510 -0.081 0.000 2.165 80 c HN 0.920 nan 8.230 nan 0.000 0.483 81 R N 4.701 125.129 120.500 -0.119 0.000 2.387 81 R HA 0.783 5.085 4.340 -0.063 0.000 0.314 81 R C -1.698 174.543 176.300 -0.098 0.000 0.958 81 R CA -0.330 55.707 56.100 -0.106 0.000 0.846 81 R CB 1.333 31.576 30.300 -0.095 0.000 1.147 81 R HN 0.632 nan 8.270 nan 0.000 0.447 82 V N 4.598 124.455 119.914 -0.095 0.000 2.540 82 V HA 0.385 4.467 4.120 -0.063 0.000 0.302 82 V C -0.537 175.504 176.094 -0.089 0.000 1.035 82 V CA -0.814 61.417 62.300 -0.115 0.000 0.873 82 V CB 1.764 33.500 31.823 -0.144 0.000 0.992 82 V HN 0.712 nan 8.190 nan 0.000 0.428 83 K N 4.195 124.534 120.400 -0.101 0.000 2.274 83 K HA 0.554 4.836 4.320 -0.063 0.000 0.262 83 K C -1.167 175.399 176.600 -0.056 0.000 0.961 83 K CA -0.542 55.704 56.287 -0.069 0.000 0.833 83 K CB 0.909 33.364 32.500 -0.076 0.000 1.102 83 K HN 0.945 nan 8.250 nan 0.000 0.436 84 H N 2.883 121.875 119.070 -0.130 0.000 3.038 84 H HA 0.085 4.598 4.556 -0.071 0.000 0.362 84 H C -0.544 174.762 175.328 -0.036 0.000 1.167 84 H CA -0.408 55.566 56.048 -0.123 0.000 1.197 84 H CB 2.010 31.679 29.762 -0.155 0.000 1.840 84 H HN 0.746 nan 8.280 nan 0.000 0.540 85 D N 1.632 121.721 120.400 -0.517 0.000 2.271 85 D HA -0.178 4.424 4.640 -0.063 0.000 0.207 85 D C 1.908 178.138 176.300 -0.116 0.000 0.983 85 D CA 1.929 55.765 54.000 -0.274 0.000 0.878 85 D CB 0.284 40.927 40.800 -0.262 0.000 0.920 85 D HN 0.531 nan 8.370 nan 0.000 0.479 86 S N -1.014 114.686 115.700 -0.000 0.000 2.481 86 S HA -0.013 4.419 4.470 -0.063 0.000 0.231 86 S C 0.793 175.466 174.600 0.121 0.000 0.996 86 S CA 0.181 58.483 58.200 0.169 0.000 0.942 86 S CB -0.085 63.341 63.200 0.377 0.000 0.768 86 S HN 0.106 nan 8.310 nan 0.000 0.520 87 M N 0.435 120.096 119.600 0.101 0.000 2.456 87 M HA 0.629 5.071 4.480 -0.063 0.000 0.324 87 M C 1.148 177.467 176.300 0.032 0.000 1.124 87 M CA -0.353 54.986 55.300 0.065 0.000 0.959 87 M CB 1.974 34.613 32.600 0.066 0.000 1.692 87 M HN 0.091 nan 8.290 nan 0.000 0.444 88 A N 2.189 125.025 122.820 0.026 0.000 1.858 88 A HA -0.020 4.262 4.320 -0.063 0.000 0.216 88 A C 0.645 178.235 177.584 0.011 0.000 1.190 88 A CA 1.337 53.384 52.037 0.016 0.000 0.617 88 A CB -0.102 18.908 19.000 0.016 0.000 0.827 88 A HN 0.851 nan 8.150 nan 0.000 0.443 89 E N -0.769 119.439 120.200 0.014 0.000 2.281 89 E HA 0.458 4.771 4.350 -0.063 0.000 0.262 89 E C -2.748 173.856 176.600 0.006 0.000 0.933 89 E CA -2.515 53.890 56.400 0.009 0.000 0.809 89 E CB 0.726 30.433 29.700 0.011 0.000 1.242 89 E HN 0.066 nan 8.360 nan 0.000 0.418 90 P HA 0.035 nan 4.420 nan 0.000 0.269 90 P C -0.946 176.348 177.300 -0.010 0.000 1.209 90 P CA -0.107 62.985 63.100 -0.014 0.000 0.776 90 P CB 0.449 32.134 31.700 -0.024 0.000 0.876 91 K N 1.767 122.155 120.400 -0.020 0.000 2.213 91 K HA 0.420 4.702 4.320 -0.063 0.000 0.270 91 K C -0.915 175.660 176.600 -0.041 0.000 1.002 91 K CA -0.126 56.152 56.287 -0.015 0.000 0.868 91 K CB 0.193 32.688 32.500 -0.009 0.000 1.093 91 K HN 0.285 nan 8.250 nan 0.000 0.454 92 T N 3.734 118.264 114.554 -0.040 0.000 2.770 92 T HA 0.413 4.725 4.350 -0.063 0.000 0.283 92 T C -0.927 173.697 174.700 -0.127 0.000 0.988 92 T CA -0.665 61.361 62.100 -0.124 0.000 0.957 92 T CB 0.976 69.751 68.868 -0.154 0.000 0.930 92 T HN 0.268 nan 8.240 nan 0.000 0.443 93 V N 4.460 124.278 119.914 -0.160 0.000 2.417 93 V HA 0.402 4.484 4.120 -0.063 0.000 0.291 93 V C -0.859 175.155 176.094 -0.134 0.000 1.024 93 V CA -1.012 61.257 62.300 -0.051 0.000 0.861 93 V CB 0.778 32.615 31.823 0.024 0.000 0.985 93 V HN 0.787 nan 8.190 nan 0.000 0.436 94 Y N 2.309 122.673 120.300 0.106 0.000 2.301 94 Y HA 0.304 4.831 4.550 -0.038 0.000 0.325 94 Y C 0.084 176.116 175.900 0.220 0.000 1.203 94 Y CA -0.149 58.041 58.100 0.150 0.000 1.255 94 Y CB 0.908 39.434 38.460 0.108 0.000 1.232 94 Y HN 0.759 nan 8.280 nan 0.000 0.501 95 W N 5.117 126.540 121.300 0.206 0.000 2.303 95 W HA 0.173 4.796 4.660 -0.062 0.000 0.318 95 W C -0.723 175.905 176.519 0.181 0.000 1.362 95 W CA -0.715 56.724 57.345 0.157 0.000 1.234 95 W CB 0.368 29.901 29.460 0.123 0.000 1.248 95 W HN 0.393 nan 8.180 nan 0.000 0.546 96 D N 5.802 126.053 120.400 -0.248 0.000 2.414 96 D HA 0.196 4.798 4.640 -0.063 0.000 0.232 96 D C 1.219 177.099 176.300 -0.700 0.000 1.070 96 D CA -0.348 53.423 54.000 -0.382 0.000 0.839 96 D CB 1.079 41.811 40.800 -0.114 0.000 1.079 96 D HN 0.579 nan 8.370 nan 0.000 0.521 97 R N 1.916 121.842 120.500 -0.956 0.000 2.185 97 R HA -0.131 4.172 4.340 -0.063 0.000 0.247 97 R C 0.124 176.283 176.300 -0.235 0.000 1.159 97 R CA 1.201 56.864 56.100 -0.729 0.000 0.988 97 R CB 0.253 30.247 30.300 -0.510 0.000 0.871 97 R HN 0.482 nan 8.270 nan 0.000 0.458 98 D N -0.659 119.633 120.400 -0.179 0.000 2.358 98 D HA 0.131 4.734 4.640 -0.063 0.000 0.224 98 D C 0.529 176.813 176.300 -0.026 0.000 1.123 98 D CA 0.490 54.449 54.000 -0.068 0.000 0.833 98 D CB 0.392 41.156 40.800 -0.060 0.000 0.946 98 D HN 0.203 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.595 119.600 -0.008 0.000 2.572 99 M HA 0.000 4.442 4.480 -0.063 0.000 0.227 99 M CA 0.000 55.322 55.300 0.036 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411