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 1sq2_1_N DATA FIRST_RESID 2 DATA SEQUENCE RVDQTPRSVT KETGESLTIN cVLRDASYAL GSTcWYRKKS GEGNEESISK DATA SEQUENCE GGRYVETVNS GSKSFSLRIN DLTVEDGGTY RcGLGVAGGY cDYALcSSRY DATA SEQUENCE AEcGDGTAVT VN 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.323 176.300 0.038 0.000 0.893 2 R CA 0.000 56.121 56.100 0.035 0.000 0.921 2 R CB 0.000 30.310 30.300 0.017 0.000 0.687 3 V N 3.556 123.496 119.914 0.042 0.000 2.347 3 V HA 0.309 4.429 4.120 0.000 0.000 0.280 3 V C -0.717 175.371 176.094 -0.010 0.000 1.021 3 V CA -0.548 61.771 62.300 0.032 0.000 0.847 3 V CB 1.576 33.440 31.823 0.068 0.000 0.990 3 V HN 0.577 nan 8.190 nan 0.000 0.444 4 D N 4.377 124.758 120.400 -0.033 0.000 2.373 4 D HA 0.277 4.917 4.640 0.000 0.000 0.227 4 D C -0.129 176.132 176.300 -0.066 0.000 1.091 4 D CA 0.060 54.040 54.000 -0.034 0.000 0.840 4 D CB 1.709 42.495 40.800 -0.023 0.000 1.060 4 D HN 0.583 nan 8.370 nan 0.000 0.502 5 Q N 1.604 121.376 119.800 -0.046 0.000 2.293 5 Q HA 0.508 4.848 4.340 0.000 0.000 0.261 5 Q C -0.974 175.026 176.000 -0.001 0.000 0.960 5 Q CA -0.614 55.165 55.803 -0.041 0.000 0.882 5 Q CB 1.076 29.804 28.738 -0.017 0.000 1.275 5 Q HN 0.473 nan 8.270 nan 0.000 0.445 6 T N 1.707 116.264 114.554 0.005 0.000 2.893 6 T HA 0.682 5.032 4.350 0.000 0.000 0.293 6 T C -2.702 172.014 174.700 0.026 0.000 1.027 6 T CA -1.803 60.306 62.100 0.014 0.000 0.988 6 T CB 1.768 70.636 68.868 0.001 0.000 1.043 6 T HN 0.434 nan 8.240 nan 0.000 0.461 7 P HA 0.431 nan 4.420 nan 0.000 0.281 7 P C 0.385 177.707 177.300 0.037 0.000 1.281 7 P CA -0.813 62.300 63.100 0.022 0.000 0.811 7 P CB 1.593 33.302 31.700 0.015 0.000 1.154 8 R N -0.506 120.014 120.500 0.033 0.000 2.153 8 R HA 0.060 4.401 4.340 0.000 0.000 0.218 8 R C 0.483 176.813 176.300 0.050 0.000 1.072 8 R CA 0.976 57.102 56.100 0.043 0.000 0.990 8 R CB 0.043 30.363 30.300 0.034 0.000 0.889 8 R HN 0.708 nan 8.270 nan 0.000 0.452 9 S N -1.789 113.935 115.700 0.040 0.000 2.547 9 S HA 0.524 4.994 4.470 0.000 0.000 0.270 9 S C -1.129 173.487 174.600 0.027 0.000 1.150 9 S CA -0.939 57.285 58.200 0.041 0.000 0.850 9 S CB 2.428 65.650 63.200 0.036 0.000 1.118 9 S HN -0.096 nan 8.310 nan 0.000 0.461 10 V N 0.994 120.923 119.914 0.025 0.000 3.000 10 V HA 0.702 4.822 4.120 0.000 0.000 0.300 10 V C -1.390 174.711 176.094 0.011 0.000 1.251 10 V CA -0.075 62.231 62.300 0.010 0.000 0.972 10 V CB 2.255 34.075 31.823 -0.006 0.000 1.065 10 V HN 1.194 nan 8.190 nan 0.000 0.431 11 T N 6.641 121.198 114.554 0.005 0.000 2.797 11 T HA 0.646 4.996 4.350 0.000 0.000 0.279 11 T C -0.791 173.906 174.700 -0.005 0.000 0.991 11 T CA -0.655 61.448 62.100 0.005 0.000 0.979 11 T CB 1.319 70.191 68.868 0.007 0.000 0.943 11 T HN 0.597 nan 8.240 nan 0.000 0.444 12 K N 2.161 122.556 120.400 -0.007 0.000 2.395 12 K HA 0.501 4.822 4.320 0.000 0.000 0.247 12 K C -0.419 176.174 176.600 -0.011 0.000 0.973 12 K CA -0.946 55.332 56.287 -0.016 0.000 0.828 12 K CB 2.022 34.505 32.500 -0.028 0.000 1.272 12 K HN 0.485 nan 8.250 nan 0.000 0.439 13 E N 1.030 121.221 120.200 -0.015 0.000 2.248 13 E HA 0.209 4.560 4.350 0.000 0.000 0.272 13 E C -0.424 176.165 176.600 -0.017 0.000 1.008 13 E CA -0.459 55.934 56.400 -0.013 0.000 0.856 13 E CB 0.854 30.546 29.700 -0.013 0.000 1.120 13 E HN 0.354 nan 8.360 nan 0.000 0.397 14 T N 0.987 115.533 114.554 -0.013 0.000 2.933 14 T HA 0.240 4.590 4.350 0.000 0.000 0.306 14 T C 1.197 175.883 174.700 -0.023 0.000 1.045 14 T CA 1.512 63.602 62.100 -0.017 0.000 1.143 14 T CB 0.134 68.995 68.868 -0.011 0.000 1.003 14 T HN 0.713 nan 8.240 nan 0.000 0.540 15 G N 2.967 111.748 108.800 -0.031 0.000 2.241 15 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 15 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 15 G C 0.109 174.983 174.900 -0.043 0.000 0.998 15 G CA 0.151 45.229 45.100 -0.036 0.000 0.621 15 G HN 0.685 nan 8.290 nan 0.000 0.519 16 E N 0.451 120.625 120.200 -0.042 0.000 2.376 16 E HA 0.601 4.951 4.350 0.000 0.000 0.254 16 E C -0.013 176.548 176.600 -0.065 0.000 1.213 16 E CA 0.127 56.498 56.400 -0.047 0.000 0.945 16 E CB 0.744 30.420 29.700 -0.040 0.000 1.057 16 E HN 0.221 nan 8.360 nan 0.000 0.479 17 S N 0.295 115.953 115.700 -0.070 0.000 2.568 17 S HA 0.464 4.935 4.470 0.000 0.000 0.302 17 S C -1.088 173.455 174.600 -0.095 0.000 1.082 17 S CA -0.758 57.387 58.200 -0.092 0.000 1.009 17 S CB 1.149 64.295 63.200 -0.089 0.000 1.069 17 S HN 0.352 nan 8.310 nan 0.000 0.500 18 L N 2.008 123.156 121.223 -0.125 0.000 2.322 18 L HA 0.728 5.068 4.340 0.000 0.000 0.281 18 L C -0.745 176.037 176.870 -0.147 0.000 1.014 18 L CA 0.301 55.056 54.840 -0.141 0.000 0.815 18 L CB 1.637 43.572 42.059 -0.206 0.000 1.247 18 L HN 0.594 nan 8.230 nan 0.000 0.421 19 T N 6.347 120.832 114.554 -0.116 0.000 2.812 19 T HA 0.633 4.983 4.350 0.000 0.000 0.282 19 T C -0.415 174.236 174.700 -0.082 0.000 0.990 19 T CA -0.123 61.911 62.100 -0.110 0.000 0.960 19 T CB 0.911 69.734 68.868 -0.075 0.000 0.948 19 T HN 0.468 nan 8.240 nan 0.000 0.438 20 I N 3.657 124.177 120.570 -0.083 0.000 2.465 20 I HA 0.421 4.591 4.170 0.000 0.000 0.291 20 I C -0.498 175.676 176.117 0.095 0.000 1.014 20 I CA -0.980 60.337 61.300 0.029 0.000 1.093 20 I CB 1.710 39.789 38.000 0.132 0.000 1.267 20 I HN 0.437 nan 8.210 nan 0.000 0.431 21 N N 4.965 123.709 118.700 0.074 0.000 2.321 21 N HA 0.525 5.265 4.740 0.000 0.000 0.299 21 N C -1.387 174.093 175.510 -0.051 0.000 1.048 21 N CA -0.339 52.730 53.050 0.033 0.000 0.836 21 N CB 2.225 40.711 38.487 -0.000 0.000 1.269 21 N HN 0.463 nan 8.380 nan 0.000 0.486 22 c N 1.070 119.538 118.600 -0.221 0.000 2.563 22 c HA 0.661 5.231 4.570 0.000 0.000 0.314 22 c C -0.099 173.728 174.090 -0.439 0.000 1.199 22 c CA -0.759 55.276 56.329 -0.489 0.000 1.564 22 c CB 1.813 43.650 42.510 -1.123 0.000 2.173 22 c HN 0.463 nan 8.230 nan 0.000 0.485 23 V N 4.453 124.226 119.914 -0.234 0.000 2.686 23 V HA 0.627 4.747 4.120 0.000 0.000 0.306 23 V C -1.116 174.980 176.094 0.003 0.000 1.065 23 V CA -0.490 61.770 62.300 -0.067 0.000 0.894 23 V CB 1.761 33.566 31.823 -0.031 0.000 1.004 23 V HN 0.765 nan 8.190 nan 0.000 0.424 24 L N 8.008 129.288 121.223 0.096 0.000 2.281 24 L HA 0.609 4.949 4.340 0.000 0.000 0.285 24 L C 0.127 176.995 176.870 -0.002 0.000 1.074 24 L CA 0.508 55.395 54.840 0.077 0.000 0.817 24 L CB 0.561 42.687 42.059 0.111 0.000 1.168 24 L HN 0.684 nan 8.230 nan 0.000 0.434 25 R N 3.553 124.046 120.500 -0.013 0.000 2.787 25 R HA 0.399 4.739 4.340 0.000 0.000 0.271 25 R C -0.532 175.741 176.300 -0.046 0.000 0.993 25 R CA -0.732 55.351 56.100 -0.029 0.000 0.993 25 R CB 1.196 31.488 30.300 -0.014 0.000 1.155 25 R HN 0.715 nan 8.270 nan 0.000 0.486 26 D N -0.828 119.542 120.400 -0.050 0.000 3.041 26 D HA -0.163 4.477 4.640 0.000 0.000 0.220 26 D C -0.840 175.414 176.300 -0.077 0.000 1.157 26 D CA 1.413 55.387 54.000 -0.043 0.000 0.876 26 D CB -1.051 39.740 40.800 -0.015 0.000 1.107 26 D HN 0.647 nan 8.370 nan 0.000 0.422 27 A N 0.170 122.885 122.820 -0.175 0.000 2.304 27 A HA 0.608 4.928 4.320 0.000 0.000 0.323 27 A C 1.241 178.646 177.584 -0.299 0.000 1.195 27 A CA 0.174 51.981 52.037 -0.384 0.000 0.826 27 A CB 1.116 19.586 19.000 -0.883 0.000 1.184 27 A HN 0.118 nan 8.150 nan 0.000 0.496 28 S N 1.093 116.703 115.700 -0.149 0.000 2.527 28 S HA 0.071 4.541 4.470 0.000 0.000 0.222 28 S C 0.478 175.084 174.600 0.011 0.000 0.985 28 S CA 0.562 58.743 58.200 -0.031 0.000 0.921 28 S CB -0.731 62.507 63.200 0.062 0.000 0.772 28 S HN 0.820 nan 8.310 nan 0.000 0.529 29 Y N 0.799 121.105 120.300 0.010 0.000 2.432 29 Y HA 0.842 5.393 4.550 0.001 0.000 0.322 29 Y C 0.170 176.076 175.900 0.010 0.000 1.246 29 Y CA -1.887 56.218 58.100 0.009 0.000 1.268 29 Y CB 0.257 38.721 38.460 0.008 0.000 1.276 29 Y HN 0.091 nan 8.280 nan 0.000 0.499 30 A N 2.415 125.354 122.820 0.199 0.000 2.340 30 A HA 0.417 4.737 4.320 0.000 0.000 0.268 30 A C -0.653 177.023 177.584 0.153 0.000 1.100 30 A CA -0.722 51.376 52.037 0.102 0.000 0.803 30 A CB 0.259 19.306 19.000 0.079 0.000 1.043 30 A HN 0.861 nan 8.150 nan 0.000 0.488 31 L N 3.022 124.285 121.223 0.066 0.000 2.534 31 L HA 0.431 4.771 4.340 0.000 0.000 0.271 31 L C 0.894 177.778 176.870 0.023 0.000 1.178 31 L CA 1.150 56.019 54.840 0.047 0.000 0.907 31 L CB -0.021 42.043 42.059 0.008 0.000 1.164 31 L HN 0.791 nan 8.230 nan 0.000 0.482 32 G N 3.012 111.820 108.800 0.013 0.000 2.882 32 G HA2 0.378 4.338 3.960 0.000 0.000 0.164 32 G HA3 0.378 4.338 3.960 0.000 0.000 0.164 32 G C -0.314 174.535 174.900 -0.084 0.000 1.429 32 G CA 0.062 45.151 45.100 -0.018 0.000 1.059 32 G HN 0.844 nan 8.290 nan 0.000 0.581 33 S N -0.802 114.854 115.700 -0.074 0.000 2.579 33 S HA 0.466 4.937 4.470 0.000 0.000 0.275 33 S C 0.161 174.644 174.600 -0.195 0.000 1.345 33 S CA 0.398 58.540 58.200 -0.097 0.000 1.031 33 S CB 0.903 64.075 63.200 -0.046 0.000 0.892 33 S HN 1.099 nan 8.310 nan 0.000 0.529 34 T N -1.318 113.109 114.554 -0.213 0.000 2.908 34 T HA 0.720 5.071 4.350 0.000 0.000 0.290 34 T C -0.512 174.073 174.700 -0.191 0.000 1.034 34 T CA -0.854 61.044 62.100 -0.337 0.000 1.010 34 T CB 0.752 69.319 68.868 -0.501 0.000 1.068 34 T HN 0.811 nan 8.240 nan 0.000 0.481 35 c N 1.053 119.464 118.600 -0.315 0.000 2.898 35 c HA 0.821 5.391 4.570 0.000 0.000 0.304 35 c C -1.447 172.211 174.090 -0.721 0.000 1.237 35 c CA -0.913 55.181 56.329 -0.391 0.000 1.529 35 c CB 1.012 43.278 42.510 -0.407 0.000 2.021 35 c HN 1.015 nan 8.230 nan 0.000 0.474 36 W N 0.883 121.872 121.300 -0.518 0.000 2.998 36 W HA 0.661 5.321 4.660 0.000 0.000 0.335 36 W C -1.003 175.171 176.519 -0.574 0.000 1.110 36 W CA -0.348 56.779 57.345 -0.363 0.000 1.230 36 W CB 0.870 30.265 29.460 -0.109 0.000 1.405 36 W HN 0.571 nan 8.180 nan 0.000 0.493 37 Y N 1.352 121.797 120.300 0.241 0.000 2.536 37 Y HA 0.708 5.258 4.550 0.000 0.000 0.347 37 Y C 0.022 175.924 175.900 0.003 0.000 1.000 37 Y CA -1.556 56.599 58.100 0.092 0.000 1.051 37 Y CB 2.428 40.945 38.460 0.096 0.000 1.259 37 Y HN 0.281 nan 8.280 nan 0.000 0.468 38 R N 2.102 122.605 120.500 0.004 0.000 2.621 38 R HA 0.465 4.805 4.340 0.000 0.000 0.284 38 R C -1.820 174.328 176.300 -0.253 0.000 0.998 38 R CA -0.965 54.950 56.100 -0.309 0.000 0.895 38 R CB 1.806 31.858 30.300 -0.412 0.000 1.195 38 R HN 0.799 nan 8.270 nan 0.000 0.450 39 K N 3.723 123.945 120.400 -0.297 0.000 2.483 39 K HA 0.197 4.517 4.320 0.000 0.000 0.256 39 K C -1.060 175.430 176.600 -0.183 0.000 0.961 39 K CA -0.799 55.358 56.287 -0.216 0.000 0.873 39 K CB 1.174 33.545 32.500 -0.214 0.000 1.107 39 K HN 0.356 nan 8.250 nan 0.000 0.432 40 K N 3.223 123.543 120.400 -0.133 0.000 2.447 40 K HA 0.060 4.380 4.320 0.000 0.000 0.281 40 K C 0.078 176.647 176.600 -0.052 0.000 1.031 40 K CA 0.640 56.880 56.287 -0.079 0.000 1.019 40 K CB 0.269 32.743 32.500 -0.043 0.000 0.918 40 K HN 0.755 nan 8.250 nan 0.000 0.476 41 S N 3.200 118.884 115.700 -0.027 0.000 3.992 41 S HA -0.301 4.169 4.470 0.000 0.000 0.538 41 S C 1.319 175.903 174.600 -0.026 0.000 0.916 41 S CA 1.962 60.154 58.200 -0.014 0.000 3.389 41 S CB -1.291 61.912 63.200 0.004 0.000 2.356 41 S HN 0.904 nan 8.310 nan 0.000 0.413 42 G N 0.675 109.464 108.800 -0.017 0.000 3.279 42 G HA2 0.169 4.130 3.960 0.000 0.000 0.230 42 G HA3 0.169 4.130 3.960 0.000 0.000 0.230 42 G C 0.826 175.710 174.900 -0.026 0.000 1.230 42 G CA 0.153 45.241 45.100 -0.020 0.000 0.891 42 G HN 0.611 nan 8.290 nan 0.000 0.518 43 E N 0.590 120.770 120.200 -0.033 0.000 2.048 43 E HA -0.105 4.245 4.350 0.000 0.000 0.202 43 E C 1.849 178.427 176.600 -0.037 0.000 1.021 43 E CA 1.130 57.510 56.400 -0.034 0.000 0.825 43 E CB -0.120 29.556 29.700 -0.041 0.000 0.756 43 E HN 0.490 nan 8.360 nan 0.000 0.454 44 G N 1.942 110.710 108.800 -0.054 0.000 2.207 44 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 44 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 44 G C -0.618 174.244 174.900 -0.064 0.000 1.053 44 G CA 0.280 45.347 45.100 -0.056 0.000 0.764 44 G HN 0.390 nan 8.290 nan 0.000 0.495 45 N N -1.059 117.589 118.700 -0.087 0.000 2.405 45 N HA 0.606 5.346 4.740 0.000 0.000 0.274 45 N C -1.003 174.413 175.510 -0.156 0.000 1.170 45 N CA -1.056 51.932 53.050 -0.104 0.000 0.848 45 N CB 1.566 40.017 38.487 -0.061 0.000 1.629 45 N HN 0.220 nan 8.380 nan 0.000 0.481 46 E N -0.329 119.740 120.200 -0.218 0.000 2.242 46 E HA 0.486 4.836 4.350 0.000 0.000 0.275 46 E C -1.294 175.241 176.600 -0.108 0.000 1.002 46 E CA -0.543 55.690 56.400 -0.279 0.000 0.841 46 E CB 1.209 30.500 29.700 -0.681 0.000 1.109 46 E HN 0.648 nan 8.360 nan 0.000 0.394 47 E N 1.296 121.475 120.200 -0.035 0.000 2.331 47 E HA 0.358 4.708 4.350 0.000 0.000 0.275 47 E C -1.395 175.288 176.600 0.139 0.000 0.895 47 E CA -0.728 55.696 56.400 0.040 0.000 0.753 47 E CB 1.490 31.184 29.700 -0.010 0.000 1.216 47 E HN 0.410 nan 8.360 nan 0.000 0.434 48 S N 3.090 118.884 115.700 0.156 0.000 2.549 48 S HA 0.246 4.717 4.470 0.000 0.000 0.283 48 S C 0.255 174.825 174.600 -0.051 0.000 1.320 48 S CA -0.284 57.953 58.200 0.062 0.000 1.058 48 S CB 0.105 63.309 63.200 0.006 0.000 0.882 48 S HN 0.372 nan 8.310 nan 0.000 0.498 49 I N 2.437 122.936 120.570 -0.119 0.000 2.441 49 I HA 0.103 4.274 4.170 0.000 0.000 0.287 49 I C 0.756 176.759 176.117 -0.191 0.000 1.049 49 I CA -0.133 61.030 61.300 -0.229 0.000 1.381 49 I CB 1.136 38.938 38.000 -0.330 0.000 1.409 49 I HN 0.445 nan 8.210 nan 0.000 0.523 50 S N 6.394 121.980 115.700 -0.190 0.000 2.448 50 S HA 0.186 4.656 4.470 0.000 0.000 0.279 50 S C -0.018 174.537 174.600 -0.076 0.000 1.195 50 S CA -0.660 57.486 58.200 -0.089 0.000 1.051 50 S CB 0.009 63.192 63.200 -0.029 0.000 0.948 50 S HN 0.373 nan 8.310 nan 0.000 0.493 51 K N 3.126 123.512 120.400 -0.023 0.000 2.350 51 K HA 0.538 4.858 4.320 0.000 0.000 0.279 51 K C 0.553 177.191 176.600 0.063 0.000 1.027 51 K CA 0.115 56.416 56.287 0.024 0.000 0.969 51 K CB 0.665 33.185 32.500 0.034 0.000 0.954 51 K HN 0.829 nan 8.250 nan 0.000 0.474 52 G N 0.625 109.486 108.800 0.101 0.000 2.334 52 G HA2 0.306 4.266 3.960 0.000 0.000 0.566 52 G HA3 0.306 4.266 3.960 0.000 0.000 0.566 52 G C 0.235 175.195 174.900 0.100 0.000 1.413 52 G CA -0.207 44.941 45.100 0.080 0.000 0.993 52 G HN 0.860 nan 8.290 nan 0.000 0.642 53 G N 0.510 109.335 108.800 0.042 0.000 2.646 53 G HA2 -0.361 3.599 3.960 0.000 0.000 0.324 53 G HA3 -0.361 3.599 3.960 0.000 0.000 0.324 53 G C 1.432 176.301 174.900 -0.052 0.000 1.195 53 G CA 1.711 46.813 45.100 0.004 0.000 0.976 53 G HN 1.408 nan 8.290 nan 0.000 0.546 54 R N -0.418 120.001 120.500 -0.136 0.000 2.189 54 R HA 0.091 4.431 4.340 0.000 0.000 0.223 54 R C 0.422 176.499 176.300 -0.372 0.000 1.092 54 R CA 1.001 56.909 56.100 -0.320 0.000 0.989 54 R CB -0.060 29.895 30.300 -0.576 0.000 0.876 54 R HN 0.483 nan 8.270 nan 0.000 0.457 55 Y N 0.271 120.528 120.300 -0.073 0.000 2.417 55 Y HA 0.289 4.839 4.550 0.000 0.000 0.336 55 Y C -0.457 175.366 175.900 -0.129 0.000 0.961 55 Y CA -0.816 57.213 58.100 -0.118 0.000 1.215 55 Y CB 1.444 39.847 38.460 -0.096 0.000 1.120 55 Y HN -0.297 nan 8.280 nan 0.000 0.499 56 V N 3.815 123.704 119.914 -0.042 0.000 2.378 56 V HA 0.244 4.364 4.120 0.000 0.000 0.288 56 V C -0.227 175.807 176.094 -0.100 0.000 1.016 56 V CA -1.038 61.229 62.300 -0.055 0.000 0.840 56 V CB 1.552 33.340 31.823 -0.058 0.000 0.994 56 V HN 0.683 nan 8.190 nan 0.000 0.431 57 E N 2.737 122.899 120.200 -0.063 0.000 2.231 57 E HA 0.515 4.865 4.350 0.000 0.000 0.277 57 E C -0.879 175.740 176.600 0.031 0.000 0.999 57 E CA -0.395 55.985 56.400 -0.033 0.000 0.827 57 E CB 1.340 31.073 29.700 0.056 0.000 1.101 57 E HN 0.673 nan 8.360 nan 0.000 0.393 58 T N 3.297 117.890 114.554 0.064 0.000 2.815 58 T HA 0.347 4.697 4.350 0.000 0.000 0.289 58 T C -0.767 174.025 174.700 0.153 0.000 1.000 58 T CA -0.552 61.598 62.100 0.083 0.000 0.958 58 T CB 1.086 69.985 68.868 0.050 0.000 0.944 58 T HN 0.193 nan 8.240 nan 0.000 0.442 59 V N 3.952 123.951 119.914 0.142 0.000 2.547 59 V HA 0.574 4.694 4.120 0.000 0.000 0.299 59 V C -0.021 176.146 176.094 0.121 0.000 1.040 59 V CA -0.972 61.431 62.300 0.172 0.000 0.913 59 V CB 1.881 33.784 31.823 0.134 0.000 0.992 59 V HN 0.781 nan 8.190 nan 0.000 0.449 60 N N 1.857 120.635 118.700 0.131 0.000 2.623 60 N HA 0.146 4.887 4.740 0.000 0.000 0.256 60 N C 0.936 176.497 175.510 0.086 0.000 1.045 60 N CA 0.210 53.313 53.050 0.089 0.000 0.863 60 N CB 1.960 40.493 38.487 0.077 0.000 1.182 60 N HN 0.698 nan 8.380 nan 0.000 0.523 61 S N 1.343 117.081 115.700 0.063 0.000 2.423 61 S HA -0.041 4.430 4.470 0.000 0.000 0.231 61 S C 1.918 176.543 174.600 0.041 0.000 1.014 61 S CA 1.082 59.312 58.200 0.050 0.000 0.965 61 S CB -0.371 62.849 63.200 0.034 0.000 0.785 61 S HN 0.479 nan 8.310 nan 0.000 0.495 62 G N 2.059 110.881 108.800 0.036 0.000 2.446 62 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 62 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 62 G C 1.604 176.519 174.900 0.026 0.000 1.168 62 G CA 1.200 46.316 45.100 0.027 0.000 0.771 62 G HN 0.854 nan 8.290 nan 0.000 0.551 63 S N -0.553 115.170 115.700 0.037 0.000 2.577 63 S HA 0.225 4.696 4.470 0.000 0.000 0.219 63 S C 0.787 175.417 174.600 0.052 0.000 0.962 63 S CA 0.421 58.643 58.200 0.036 0.000 0.921 63 S CB -0.069 63.154 63.200 0.037 0.000 0.789 63 S HN 0.470 nan 8.310 nan 0.000 0.497 64 K N 0.768 121.208 120.400 0.067 0.000 3.148 64 K HA -0.125 4.196 4.320 0.000 0.000 0.267 64 K C -0.803 175.919 176.600 0.203 0.000 0.996 64 K CA 0.617 56.965 56.287 0.102 0.000 0.737 64 K CB -2.371 30.153 32.500 0.039 0.000 1.308 64 K HN 0.428 nan 8.250 nan 0.000 0.470 65 S N 0.312 116.149 115.700 0.227 0.000 2.513 65 S HA 0.837 5.307 4.470 0.000 0.000 0.299 65 S C -0.547 174.302 174.600 0.416 0.000 1.087 65 S CA -0.907 57.434 58.200 0.235 0.000 1.012 65 S CB 1.044 64.310 63.200 0.110 0.000 1.044 65 S HN 0.354 nan 8.310 nan 0.000 0.485 66 F N -0.416 119.607 119.950 0.123 0.000 2.604 66 F HA 0.804 5.331 4.527 0.000 0.000 0.316 66 F C -0.551 175.459 175.800 0.351 0.000 1.136 66 F CA -0.752 57.374 58.000 0.211 0.000 0.989 66 F CB 1.170 40.303 39.000 0.222 0.000 1.258 66 F HN 0.465 nan 8.300 nan 0.000 0.451 67 S N 3.274 119.200 115.700 0.378 0.000 2.548 67 S HA 0.806 5.276 4.470 0.000 0.000 0.286 67 S C -1.918 172.649 174.600 -0.055 0.000 1.098 67 S CA -0.568 57.749 58.200 0.196 0.000 0.930 67 S CB 1.829 65.071 63.200 0.068 0.000 1.070 67 S HN 0.817 nan 8.310 nan 0.000 0.480 68 L N 4.132 125.070 121.223 -0.475 0.000 2.333 68 L HA 0.661 5.001 4.340 0.000 0.000 0.280 68 L C -0.300 176.328 176.870 -0.402 0.000 1.004 68 L CA -0.312 54.066 54.840 -0.769 0.000 0.820 68 L CB 1.554 42.603 42.059 -1.684 0.000 1.247 68 L HN 0.781 nan 8.230 nan 0.000 0.416 69 R N 5.645 125.982 120.500 -0.270 0.000 2.387 69 R HA 0.635 4.975 4.340 0.000 0.000 0.314 69 R C -1.414 174.773 176.300 -0.188 0.000 0.958 69 R CA -0.553 55.431 56.100 -0.193 0.000 0.846 69 R CB 0.917 31.136 30.300 -0.134 0.000 1.147 69 R HN 0.718 nan 8.270 nan 0.000 0.447 70 I N 4.573 125.025 120.570 -0.198 0.000 2.355 70 I HA 0.272 4.442 4.170 0.000 0.000 0.288 70 I C -0.298 175.686 176.117 -0.221 0.000 0.999 70 I CA -0.902 60.255 61.300 -0.238 0.000 1.163 70 I CB 1.523 39.395 38.000 -0.213 0.000 1.316 70 I HN 0.532 nan 8.210 nan 0.000 0.454 71 N N 5.245 123.799 118.700 -0.243 0.000 2.489 71 N HA 0.207 4.948 4.740 0.000 0.000 0.284 71 N C -0.529 174.881 175.510 -0.167 0.000 1.158 71 N CA -0.333 52.613 53.050 -0.173 0.000 0.965 71 N CB 1.145 39.545 38.487 -0.145 0.000 1.195 71 N HN 0.513 nan 8.380 nan 0.000 0.506 72 D N 0.443 120.773 120.400 -0.116 0.000 2.718 72 D HA -0.167 4.473 4.640 0.000 0.000 0.242 72 D C -0.212 176.035 176.300 -0.089 0.000 1.123 72 D CA 0.530 54.475 54.000 -0.093 0.000 0.690 72 D CB -1.335 39.410 40.800 -0.092 0.000 1.059 72 D HN 0.402 nan 8.370 nan 0.000 0.429 73 L N 0.274 121.450 121.223 -0.080 0.000 2.485 73 L HA 0.178 4.518 4.340 0.000 0.000 0.275 73 L C 1.664 178.515 176.870 -0.033 0.000 1.207 73 L CA 0.765 55.570 54.840 -0.059 0.000 0.855 73 L CB 0.511 42.538 42.059 -0.052 0.000 1.114 73 L HN 0.284 nan 8.230 nan 0.000 0.485 74 T N -1.769 112.777 114.554 -0.013 0.000 2.864 74 T HA 0.353 4.703 4.350 0.000 0.000 0.289 74 T C 0.965 175.675 174.700 0.017 0.000 1.082 74 T CA -0.263 61.837 62.100 -0.001 0.000 1.009 74 T CB 1.475 70.344 68.868 0.001 0.000 1.234 74 T HN 0.337 nan 8.240 nan 0.000 0.526 75 V N -0.797 119.127 119.914 0.017 0.000 2.594 75 V HA -0.015 4.105 4.120 0.000 0.000 0.253 75 V C 2.038 178.154 176.094 0.037 0.000 1.069 75 V CA 1.435 63.750 62.300 0.024 0.000 1.082 75 V CB -1.117 30.716 31.823 0.017 0.000 0.680 75 V HN 0.813 nan 8.190 nan 0.000 0.469 76 E N 0.707 120.929 120.200 0.038 0.000 2.409 76 E HA -0.120 4.231 4.350 0.000 0.000 0.198 76 E C 1.527 178.174 176.600 0.079 0.000 1.024 76 E CA 1.079 57.508 56.400 0.048 0.000 0.861 76 E CB -0.309 29.416 29.700 0.041 0.000 0.788 76 E HN 0.724 nan 8.360 nan 0.000 0.521 77 D N 0.628 121.088 120.400 0.100 0.000 2.349 77 D HA 0.005 4.645 4.640 0.000 0.000 0.224 77 D C 0.957 177.396 176.300 0.233 0.000 1.029 77 D CA 0.223 54.335 54.000 0.186 0.000 0.879 77 D CB -0.096 40.798 40.800 0.158 0.000 0.906 77 D HN 0.025 nan 8.370 nan 0.000 0.528 78 G N -0.056 108.830 108.800 0.142 0.000 2.414 78 G HA2 0.408 4.368 3.960 0.000 0.000 0.236 78 G HA3 0.408 4.368 3.960 0.000 0.000 0.236 78 G C 0.559 175.537 174.900 0.130 0.000 1.293 78 G CA 0.483 45.666 45.100 0.138 0.000 0.869 78 G HN 0.334 nan 8.290 nan 0.000 0.556 79 G N -0.186 108.704 108.800 0.150 0.000 2.350 79 G HA2 0.423 4.383 3.960 0.000 0.000 0.276 79 G HA3 0.423 4.383 3.960 0.000 0.000 0.276 79 G C -0.742 174.208 174.900 0.083 0.000 1.313 79 G CA -0.260 44.864 45.100 0.041 0.000 0.903 79 G HN 0.843 nan 8.290 nan 0.000 0.490 80 T N 0.668 115.197 114.554 -0.042 0.000 2.794 80 T HA 0.670 5.020 4.350 0.000 0.000 0.280 80 T C -1.349 173.310 174.700 -0.067 0.000 0.987 80 T CA 0.069 62.194 62.100 0.042 0.000 0.993 80 T CB 1.033 69.912 68.868 0.018 0.000 0.939 80 T HN 0.388 nan 8.240 nan 0.000 0.449 81 Y N 1.596 121.964 120.300 0.113 0.000 2.429 81 Y HA 0.670 5.220 4.550 0.000 0.000 0.342 81 Y C 0.482 176.510 175.900 0.213 0.000 1.004 81 Y CA -1.102 57.106 58.100 0.180 0.000 1.075 81 Y CB 1.700 40.284 38.460 0.206 0.000 1.214 81 Y HN 0.413 nan 8.280 nan 0.000 0.455 82 R N 2.155 122.893 120.500 0.398 0.000 2.621 82 R HA 0.739 5.079 4.340 0.000 0.000 0.284 82 R C -1.361 175.054 176.300 0.192 0.000 0.998 82 R CA -0.621 55.660 56.100 0.302 0.000 0.895 82 R CB 1.123 31.617 30.300 0.324 0.000 1.195 82 R HN 0.960 nan 8.270 nan 0.000 0.450 83 c N 1.151 119.672 118.600 -0.132 0.000 2.358 83 c HA 1.045 5.615 4.570 0.000 0.000 0.354 83 c C 0.435 174.426 174.090 -0.165 0.000 1.183 83 c CA -0.284 55.650 56.329 -0.657 0.000 2.150 83 c CB 0.692 42.465 42.510 -1.228 0.000 2.361 83 c HN 0.916 nan 8.230 nan 0.000 0.535 84 G N 0.760 109.492 108.800 -0.113 0.000 2.608 84 G HA2 0.567 4.528 3.960 0.000 0.000 0.291 84 G HA3 0.567 4.528 3.960 0.000 0.000 0.291 84 G C -1.616 173.275 174.900 -0.015 0.000 1.425 84 G CA -1.069 44.083 45.100 0.087 0.000 0.787 84 G HN 0.958 nan 8.290 nan 0.000 0.484 85 L N 1.137 122.368 121.223 0.014 0.000 2.331 85 L HA 0.542 4.882 4.340 0.000 0.000 0.278 85 L C 1.331 178.190 176.870 -0.019 0.000 1.106 85 L CA -0.561 54.243 54.840 -0.060 0.000 0.824 85 L CB 0.897 42.962 42.059 0.010 0.000 1.142 85 L HN 0.675 nan 8.230 nan 0.000 0.443 86 G N 1.983 110.748 108.800 -0.059 0.000 2.616 86 G HA2 0.526 4.486 3.960 0.000 0.000 0.268 86 G HA3 0.526 4.486 3.960 0.000 0.000 0.268 86 G C -0.371 174.546 174.900 0.029 0.000 1.213 86 G CA -0.297 44.801 45.100 -0.002 0.000 0.926 86 G HN 0.572 nan 8.290 nan 0.000 0.523 87 V N -3.815 116.147 119.914 0.081 0.000 3.102 87 V HA 0.782 4.903 4.120 0.000 0.000 0.312 87 V C 0.903 177.033 176.094 0.061 0.000 1.135 87 V CA -0.048 62.289 62.300 0.063 0.000 1.022 87 V CB 1.023 32.884 31.823 0.063 0.000 1.056 87 V HN 2.666 nan 8.190 nan 0.000 0.436 88 A N 0.768 123.591 122.820 0.004 0.000 2.826 88 A HA 0.188 4.508 4.320 0.000 0.000 0.274 88 A C 1.952 179.542 177.584 0.011 0.000 1.443 88 A CA 1.559 53.586 52.037 -0.016 0.000 0.833 88 A CB -1.850 17.116 19.000 -0.058 0.000 1.023 88 A HN 3.302 nan 8.150 nan 0.000 0.600 89 G N -2.889 105.922 108.800 0.018 0.000 2.255 89 G HA2 0.442 4.403 3.960 0.000 0.000 0.239 89 G HA3 0.442 4.403 3.960 0.000 0.000 0.239 89 G C 0.950 175.872 174.900 0.036 0.000 1.083 89 G CA 0.776 45.888 45.100 0.019 0.000 0.826 89 G HN 2.939 nan 8.290 nan 0.000 0.493 90 G N -1.876 106.951 108.800 0.046 0.000 2.168 90 G HA2 -0.021 3.939 3.960 0.000 0.000 0.197 90 G HA3 -0.021 3.939 3.960 0.000 0.000 0.197 90 G C 0.308 175.251 174.900 0.072 0.000 0.997 90 G CA 0.306 45.429 45.100 0.039 0.000 0.658 90 G HN 1.958 nan 8.290 nan 0.000 0.513 91 Y N 1.194 121.488 120.300 -0.009 0.000 2.511 91 Y HA 0.465 5.015 4.550 0.000 0.000 0.332 91 Y C 0.580 176.499 175.900 0.030 0.000 1.177 91 Y CA 0.102 58.205 58.100 0.005 0.000 1.422 91 Y CB 0.492 38.947 38.460 -0.009 0.000 1.271 91 Y HN 0.291 nan 8.280 nan 0.000 0.550 92 c N 6.340 124.574 118.600 -0.610 0.000 2.498 92 c HA 0.541 5.111 4.570 0.000 0.000 0.316 92 c C -1.030 172.811 174.090 -0.416 0.000 1.209 92 c CA -0.882 55.258 56.329 -0.316 0.000 1.518 92 c CB 1.280 43.686 42.510 -0.174 0.000 2.147 92 c HN 0.864 nan 8.230 nan 0.000 0.483 93 D N -0.008 120.391 120.400 -0.002 0.000 2.812 93 D HA 0.062 4.703 4.640 0.000 0.000 0.210 93 D C -0.350 175.862 176.300 -0.147 0.000 1.260 93 D CA -0.421 53.574 54.000 -0.009 0.000 0.817 93 D CB 0.855 41.642 40.800 -0.021 0.000 1.694 93 D HN 0.601 nan 8.370 nan 0.000 0.530 94 Y N 3.603 123.607 120.300 -0.494 0.000 2.315 94 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 94 Y C 1.880 177.550 175.900 -0.384 0.000 1.154 94 Y CA 2.397 59.996 58.100 -0.834 0.000 1.229 94 Y CB 0.001 38.094 38.460 -0.612 0.000 0.980 94 Y HN 0.492 nan 8.280 nan 0.000 0.540 95 A N 0.043 122.684 122.820 -0.297 0.000 2.121 95 A HA -0.095 4.225 4.320 0.000 0.000 0.218 95 A C 2.199 179.655 177.584 -0.212 0.000 1.154 95 A CA 1.248 53.131 52.037 -0.257 0.000 0.679 95 A CB -1.024 17.933 19.000 -0.070 0.000 0.795 95 A HN 0.576 nan 8.150 nan 0.000 0.458 96 L N -0.832 120.295 121.223 -0.159 0.000 2.127 96 L HA -0.277 4.063 4.340 0.000 0.000 0.211 96 L C 2.436 179.230 176.870 -0.125 0.000 1.089 96 L CA 1.103 55.908 54.840 -0.059 0.000 0.757 96 L CB -0.745 41.328 42.059 0.023 0.000 0.899 96 L HN 0.491 nan 8.230 nan 0.000 0.434 97 c N -1.106 117.318 118.600 -0.294 0.000 2.409 97 c HA -0.130 4.440 4.570 0.000 0.000 0.284 97 c C 2.559 176.524 174.090 -0.209 0.000 1.354 97 c CA 0.957 57.118 56.329 -0.280 0.000 1.787 97 c CB -0.832 41.387 42.510 -0.485 0.000 1.900 97 c HN 0.443 nan 8.230 nan 0.000 0.520 98 S N 0.118 115.691 115.700 -0.212 0.000 2.554 98 S HA 0.090 4.560 4.470 0.000 0.000 0.226 98 S C 0.751 175.303 174.600 -0.080 0.000 0.980 98 S CA -0.052 58.069 58.200 -0.132 0.000 0.939 98 S CB 0.015 63.134 63.200 -0.136 0.000 0.832 98 S HN 0.779 nan 8.310 nan 0.000 0.486 99 S N 1.702 117.368 115.700 -0.057 0.000 2.713 99 S HA 0.360 4.830 4.470 0.000 0.000 0.283 99 S C 0.924 175.475 174.600 -0.082 0.000 1.161 99 S CA -0.913 57.279 58.200 -0.015 0.000 0.999 99 S CB 0.853 64.121 63.200 0.113 0.000 1.039 99 S HN 0.463 nan 8.310 nan 0.000 0.548 100 R N -0.483 119.888 120.500 -0.215 0.000 2.323 100 R HA 0.092 4.432 4.340 0.000 0.000 0.198 100 R C 0.173 176.213 176.300 -0.434 0.000 0.988 100 R CA 0.718 56.593 56.100 -0.375 0.000 1.041 100 R CB -0.584 29.397 30.300 -0.533 0.000 0.926 100 R HN 0.774 nan 8.270 nan 0.000 0.476 101 Y N 0.140 120.409 120.300 -0.050 0.000 2.458 101 Y HA 0.462 5.012 4.550 0.000 0.000 0.256 101 Y C 0.904 176.767 175.900 -0.063 0.000 1.159 101 Y CA -0.041 58.023 58.100 -0.060 0.000 1.261 101 Y CB 1.004 39.440 38.460 -0.040 0.000 1.119 101 Y HN 0.279 nan 8.280 nan 0.000 0.524 102 A N -0.270 122.582 122.820 0.054 0.000 2.557 102 A HA 0.722 5.043 4.320 0.000 0.000 0.292 102 A C -1.334 176.268 177.584 0.030 0.000 1.139 102 A CA -0.877 51.185 52.037 0.041 0.000 0.665 102 A CB 1.511 20.549 19.000 0.062 0.000 1.285 102 A HN 0.085 nan 8.150 nan 0.000 0.433 103 E N -1.018 119.217 120.200 0.058 0.000 2.367 103 E HA 0.619 4.969 4.350 0.000 0.000 0.273 103 E C -1.630 175.011 176.600 0.069 0.000 0.903 103 E CA -0.611 55.826 56.400 0.061 0.000 0.764 103 E CB 2.317 32.081 29.700 0.106 0.000 1.252 103 E HN 0.715 nan 8.360 nan 0.000 0.446 104 c N 0.861 119.490 118.600 0.048 0.000 3.090 104 c HA 0.692 5.262 4.570 0.000 0.000 0.305 104 c C 0.722 174.836 174.090 0.041 0.000 1.292 104 c CA -0.808 55.556 56.329 0.059 0.000 1.482 104 c CB 1.403 43.944 42.510 0.051 0.000 1.897 104 c HN 0.930 nan 8.230 nan 0.000 0.469 105 G N 0.490 109.306 108.800 0.027 0.000 2.651 105 G HA2 0.310 4.271 3.960 0.000 0.000 0.260 105 G HA3 0.310 4.271 3.960 0.000 0.000 0.260 105 G C 0.175 175.101 174.900 0.044 0.000 1.216 105 G CA 0.004 45.111 45.100 0.012 0.000 0.913 105 G HN 0.803 nan 8.290 nan 0.000 0.535 106 D N -0.373 120.052 120.400 0.041 0.000 2.363 106 D HA 0.272 4.912 4.640 0.000 0.000 0.220 106 D C 1.442 177.788 176.300 0.077 0.000 0.994 106 D CA 1.458 55.490 54.000 0.053 0.000 0.890 106 D CB 0.107 40.930 40.800 0.039 0.000 0.906 106 D HN 0.926 nan 8.370 nan 0.000 0.530 107 G N -0.797 108.060 108.800 0.094 0.000 2.629 107 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 107 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 107 G C -0.613 174.363 174.900 0.127 0.000 1.232 107 G CA -0.777 44.401 45.100 0.130 0.000 0.803 107 G HN 0.013 nan 8.290 nan 0.000 0.638 108 T N 0.799 115.457 114.554 0.173 0.000 2.840 108 T HA 0.723 5.074 4.350 0.000 0.000 0.287 108 T C 0.403 175.213 174.700 0.182 0.000 0.991 108 T CA 0.470 62.664 62.100 0.156 0.000 0.964 108 T CB 1.640 70.604 68.868 0.160 0.000 0.954 108 T HN 1.861 nan 8.240 nan 0.000 0.438 109 A N 3.561 126.456 122.820 0.125 0.000 2.343 109 A HA 0.609 4.929 4.320 0.000 0.000 0.305 109 A C 0.043 177.696 177.584 0.116 0.000 1.308 109 A CA -0.430 51.678 52.037 0.118 0.000 0.949 109 A CB -0.053 18.992 19.000 0.075 0.000 1.148 109 A HN 0.690 nan 8.150 nan 0.000 0.545 110 V N 3.434 123.449 119.914 0.167 0.000 2.394 110 V HA 0.403 4.523 4.120 0.000 0.000 0.282 110 V C 0.358 176.516 176.094 0.106 0.000 1.031 110 V CA -0.168 62.207 62.300 0.126 0.000 0.881 110 V CB 1.530 33.446 31.823 0.154 0.000 0.982 110 V HN 0.867 nan 8.190 nan 0.000 0.451 111 T N 4.747 119.338 114.554 0.062 0.000 2.779 111 T HA 0.575 4.925 4.350 0.000 0.000 0.280 111 T C -0.390 174.330 174.700 0.034 0.000 0.987 111 T CA -0.347 61.782 62.100 0.048 0.000 0.966 111 T CB 1.532 70.421 68.868 0.034 0.000 0.933 111 T HN 0.352 nan 8.240 nan 0.000 0.442 112 V N 5.027 124.962 119.914 0.035 0.000 2.409 112 V HA 0.414 4.534 4.120 0.000 0.000 0.291 112 V C 0.118 176.222 176.094 0.016 0.000 1.020 112 V CA -1.120 61.192 62.300 0.021 0.000 0.848 112 V CB 1.455 33.292 31.823 0.023 0.000 0.990 112 V HN 0.760 nan 8.190 nan 0.000 0.430 113 N N 0.000 118.705 118.700 0.008 0.000 1.763 113 N HA 0.000 4.740 4.740 0.000 0.000 0.220 113 N CA 0.000 53.054 53.050 0.006 0.000 0.885 113 N CB 0.000 38.489 38.487 0.003 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667