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 3gzf_1_E DATA FIRST_RESID 0 DATA SEQUENCE GLFEGDKFVG SFESAAMGTF VIDMRSYETL VNSTSLDRIK SYANSFNKYK DATA SEQUENCE XXXXXXGEAD YRMACYAHLG KALMDYSVSR NDKLYTPPTV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.794 174.900 -0.177 0.000 0.946 0 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 1 L N -0.642 120.437 121.223 -0.240 0.000 2.341 1 L HA 0.389 4.729 4.340 -0.000 0.000 0.214 1 L C 0.279 176.592 176.870 -0.929 0.000 1.115 1 L CA 1.136 55.541 54.840 -0.724 0.000 0.820 1 L CB -1.131 40.407 42.059 -0.868 0.000 0.944 1 L HN 0.262 nan 8.230 nan 0.000 0.452 2 F N 0.314 120.135 119.950 -0.215 0.000 2.467 2 F HA 0.334 4.861 4.527 0.000 0.000 0.336 2 F C 0.731 176.466 175.800 -0.109 0.000 1.123 2 F CA -0.917 56.993 58.000 -0.149 0.000 0.964 2 F CB 1.237 40.211 39.000 -0.044 0.000 1.136 2 F HN -0.153 nan 8.300 nan 0.000 0.447 3 E N 2.871 123.102 120.200 0.051 0.000 2.052 3 E HA 0.336 4.686 4.350 -0.000 0.000 0.283 3 E C 0.961 177.605 176.600 0.074 0.000 1.071 3 E CA 0.290 56.710 56.400 0.034 0.000 0.851 3 E CB 0.844 30.541 29.700 -0.007 0.000 1.066 3 E HN 0.880 nan 8.360 nan 0.000 0.396 4 G N 5.121 113.960 108.800 0.064 0.000 2.677 4 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.321 4 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.321 4 G C 0.743 175.682 174.900 0.066 0.000 1.181 4 G CA 0.754 45.884 45.100 0.049 0.000 0.965 4 G HN 0.571 nan 8.290 nan 0.000 0.548 5 D N 1.162 121.606 120.400 0.073 0.000 2.449 5 D HA 0.159 4.799 4.640 -0.000 0.000 0.210 5 D C 0.997 177.397 176.300 0.167 0.000 1.094 5 D CA 1.147 55.182 54.000 0.059 0.000 0.846 5 D CB 0.050 40.869 40.800 0.030 0.000 1.003 5 D HN 0.768 nan 8.370 nan 0.000 0.504 6 K N -0.185 120.348 120.400 0.222 0.000 2.156 6 K HA 0.243 4.563 4.320 -0.000 0.000 0.254 6 K C -0.488 176.329 176.600 0.361 0.000 0.950 6 K CA -0.899 55.559 56.287 0.286 0.000 0.849 6 K CB 1.359 33.957 32.500 0.163 0.000 1.100 6 K HN -0.142 nan 8.250 nan 0.000 0.434 7 F N 3.074 123.127 119.950 0.171 0.000 2.518 7 F HA 0.167 4.694 4.527 -0.000 0.000 0.359 7 F C 0.057 175.711 175.800 -0.243 0.000 1.118 7 F CA 0.229 58.077 58.000 -0.253 0.000 1.287 7 F CB 0.956 39.794 39.000 -0.271 0.000 1.132 7 F HN 0.292 nan 8.300 nan 0.000 0.587 8 V N 5.261 124.445 119.914 -1.217 0.000 3.432 8 V HA 0.212 4.332 4.120 -0.000 0.000 0.290 8 V C 1.021 176.599 176.094 -0.859 0.000 1.591 8 V CA 0.354 62.234 62.300 -0.700 0.000 1.069 8 V CB 0.023 31.620 31.823 -0.375 0.000 0.892 8 V HN 1.034 nan 8.190 nan 0.000 0.436 9 G N 1.523 109.321 108.800 -1.669 0.000 2.614 9 G HA2 0.320 4.280 3.960 -0.000 0.000 0.239 9 G HA3 0.320 4.280 3.960 -0.000 0.000 0.239 9 G C 0.495 175.184 174.900 -0.351 0.000 1.240 9 G CA 0.723 45.279 45.100 -0.906 0.000 0.842 9 G HN 0.543 nan 8.290 nan 0.000 0.584 10 S N 0.407 115.981 115.700 -0.211 0.000 2.634 10 S HA 0.235 4.705 4.470 -0.000 0.000 0.261 10 S C 1.120 175.690 174.600 -0.050 0.000 1.271 10 S CA -0.294 57.860 58.200 -0.078 0.000 0.985 10 S CB 0.797 63.960 63.200 -0.061 0.000 0.968 10 S HN 0.611 nan 8.310 nan 0.000 0.568 11 F N 1.319 121.182 119.950 -0.145 0.000 2.171 11 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 11 F C 2.043 177.683 175.800 -0.266 0.000 1.090 11 F CA 1.812 59.693 58.000 -0.198 0.000 1.293 11 F CB -0.434 38.441 39.000 -0.208 0.000 1.013 11 F HN 0.660 nan 8.300 nan 0.000 0.486 12 E N 0.186 120.327 120.200 -0.098 0.000 2.028 12 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 12 E C 2.404 178.972 176.600 -0.053 0.000 0.988 12 E CA 1.666 57.983 56.400 -0.139 0.000 0.799 12 E CB -0.672 29.017 29.700 -0.019 0.000 0.755 12 E HN 0.284 nan 8.360 nan 0.000 0.447 13 S N 0.956 116.614 115.700 -0.070 0.000 2.351 13 S HA -0.258 4.212 4.470 -0.000 0.000 0.220 13 S C 2.175 176.724 174.600 -0.084 0.000 1.035 13 S CA 1.222 59.384 58.200 -0.065 0.000 1.031 13 S CB -0.765 62.365 63.200 -0.117 0.000 0.928 13 S HN 0.417 nan 8.310 nan 0.000 0.433 14 A N 2.052 124.764 122.820 -0.180 0.000 1.915 14 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 14 A C 2.415 179.956 177.584 -0.072 0.000 1.198 14 A CA 2.291 54.218 52.037 -0.184 0.000 0.647 14 A CB -1.434 17.353 19.000 -0.355 0.000 0.825 14 A HN 0.627 nan 8.150 nan 0.000 0.456 15 A N -1.220 121.432 122.820 -0.279 0.000 2.032 15 A HA -0.154 4.165 4.320 -0.000 0.000 0.221 15 A C 2.051 179.734 177.584 0.166 0.000 1.165 15 A CA 2.028 53.937 52.037 -0.212 0.000 0.645 15 A CB -0.459 18.389 19.000 -0.254 0.000 0.807 15 A HN 0.538 nan 8.150 nan 0.000 0.453 16 M N -1.065 118.616 119.600 0.135 0.000 2.465 16 M HA 0.149 4.629 4.480 -0.000 0.000 0.249 16 M C 1.206 177.615 176.300 0.181 0.000 1.130 16 M CA 0.721 56.109 55.300 0.148 0.000 1.067 16 M CB -0.646 32.020 32.600 0.109 0.000 1.394 16 M HN 0.330 nan 8.290 nan 0.000 0.483 17 G N 0.286 109.232 108.800 0.242 0.000 2.795 17 G HA2 0.496 4.456 3.960 -0.000 0.000 0.267 17 G HA3 0.496 4.456 3.960 -0.000 0.000 0.267 17 G C -0.997 174.120 174.900 0.360 0.000 1.362 17 G CA -0.219 45.028 45.100 0.245 0.000 1.048 17 G HN 0.116 nan 8.290 nan 0.000 0.547 18 T N 0.831 115.588 114.554 0.339 0.000 2.786 18 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 18 T C -1.140 173.876 174.700 0.527 0.000 0.992 18 T CA -0.051 62.245 62.100 0.326 0.000 0.954 18 T CB 0.476 69.448 68.868 0.173 0.000 0.934 18 T HN 0.622 nan 8.240 nan 0.000 0.440 19 F N 0.871 120.997 119.950 0.293 0.000 2.741 19 F HA 0.739 5.265 4.527 -0.000 0.000 0.311 19 F C -1.755 174.173 175.800 0.213 0.000 1.149 19 F CA -1.490 56.714 58.000 0.340 0.000 0.930 19 F CB 0.544 39.757 39.000 0.354 0.000 1.312 19 F HN 0.206 nan 8.300 nan 0.000 0.450 20 V N 3.307 123.286 119.914 0.109 0.000 2.432 20 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 20 V C 0.366 176.339 176.094 -0.202 0.000 1.043 20 V CA -0.527 61.706 62.300 -0.111 0.000 0.925 20 V CB 1.144 32.983 31.823 0.028 0.000 0.985 20 V HN 0.642 nan 8.190 nan 0.000 0.466 21 I N 6.393 126.725 120.570 -0.396 0.000 2.363 21 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 21 I C 0.044 175.888 176.117 -0.454 0.000 1.075 21 I CA 0.119 61.200 61.300 -0.366 0.000 1.333 21 I CB 0.268 38.046 38.000 -0.371 0.000 1.415 21 I HN 0.811 nan 8.210 nan 0.000 0.502 22 D N 5.243 125.406 120.400 -0.396 0.000 2.758 22 D HA 0.237 4.877 4.640 -0.000 0.000 0.279 22 D C 0.741 176.843 176.300 -0.330 0.000 1.111 22 D CA -0.907 52.870 54.000 -0.372 0.000 1.109 22 D CB 0.464 41.212 40.800 -0.088 0.000 1.428 22 D HN 0.460 nan 8.370 nan 0.000 0.586 23 M N -1.170 118.416 119.600 -0.024 0.000 2.374 23 M HA 0.063 4.543 4.480 -0.000 0.000 0.264 23 M C 1.276 177.654 176.300 0.130 0.000 1.067 23 M CA 1.046 56.439 55.300 0.155 0.000 1.103 23 M CB -0.083 32.633 32.600 0.193 0.000 1.402 23 M HN 0.144 nan 8.290 nan 0.000 0.444 24 R N 0.993 121.532 120.500 0.066 0.000 2.112 24 R HA 0.045 4.385 4.340 -0.000 0.000 0.216 24 R C 2.617 178.935 176.300 0.030 0.000 1.080 24 R CA 1.540 57.683 56.100 0.072 0.000 0.996 24 R CB -0.238 30.115 30.300 0.088 0.000 0.902 24 R HN 0.656 nan 8.270 nan 0.000 0.449 25 S N 0.111 115.777 115.700 -0.056 0.000 2.377 25 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 25 S C 1.952 176.406 174.600 -0.244 0.000 1.030 25 S CA 0.495 58.506 58.200 -0.315 0.000 0.970 25 S CB -0.684 62.212 63.200 -0.507 0.000 0.830 25 S HN 0.344 nan 8.310 nan 0.000 0.473 26 Y N 2.712 122.878 120.300 -0.223 0.000 2.128 26 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 26 Y C 2.616 178.501 175.900 -0.025 0.000 1.154 26 Y CA 2.133 60.163 58.100 -0.116 0.000 1.149 26 Y CB -0.554 37.868 38.460 -0.064 0.000 0.976 26 Y HN 0.445 nan 8.280 nan 0.000 0.505 27 E N -0.895 119.355 120.200 0.083 0.000 2.085 27 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 27 E C 1.840 178.404 176.600 -0.061 0.000 0.994 27 E CA 2.153 58.567 56.400 0.024 0.000 0.801 27 E CB -0.188 29.569 29.700 0.095 0.000 0.743 27 E HN 0.563 nan 8.360 nan 0.000 0.453 28 T N 1.371 115.899 114.554 -0.044 0.000 2.777 28 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 28 T C 1.970 176.647 174.700 -0.039 0.000 1.040 28 T CA 1.208 63.304 62.100 -0.006 0.000 1.141 28 T CB -0.175 68.751 68.868 0.096 0.000 0.868 28 T HN 0.138 nan 8.240 nan 0.000 0.444 29 L N 0.563 121.718 121.223 -0.114 0.000 2.023 29 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 29 L C 2.741 179.537 176.870 -0.124 0.000 1.073 29 L CA 0.743 55.533 54.840 -0.084 0.000 0.745 29 L CB -0.676 41.316 42.059 -0.111 0.000 0.900 29 L HN 0.090 nan 8.230 nan 0.000 0.435 30 V N 0.311 120.060 119.914 -0.275 0.000 2.439 30 V HA -0.320 3.800 4.120 -0.000 0.000 0.253 30 V C 1.837 177.845 176.094 -0.144 0.000 1.074 30 V CA 1.764 63.901 62.300 -0.271 0.000 1.076 30 V CB -0.632 30.931 31.823 -0.433 0.000 0.664 30 V HN 0.511 nan 8.190 nan 0.000 0.461 31 N N -0.183 118.451 118.700 -0.109 0.000 2.398 31 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 31 N C 1.259 176.741 175.510 -0.047 0.000 1.122 31 N CA 0.983 53.995 53.050 -0.063 0.000 0.866 31 N CB 0.477 38.940 38.487 -0.040 0.000 0.970 31 N HN 0.651 nan 8.380 nan 0.000 0.462 32 S N -2.037 113.634 115.700 -0.048 0.000 2.952 32 S HA 0.238 4.708 4.470 -0.000 0.000 0.251 32 S C 0.728 175.305 174.600 -0.038 0.000 1.021 32 S CA -0.469 57.711 58.200 -0.033 0.000 1.067 32 S CB 0.499 63.689 63.200 -0.017 0.000 1.002 32 S HN -0.040 nan 8.310 nan 0.000 0.574 33 T N 0.832 115.349 114.554 -0.062 0.000 3.074 33 T HA 0.262 4.612 4.350 -0.000 0.000 0.258 33 T C 1.001 175.628 174.700 -0.122 0.000 0.891 33 T CA 0.508 62.553 62.100 -0.091 0.000 0.867 33 T CB 0.480 69.287 68.868 -0.103 0.000 1.261 33 T HN 0.570 nan 8.240 nan 0.000 0.537 34 S N 2.105 117.743 115.700 -0.104 0.000 2.549 34 S HA 0.321 4.791 4.470 -0.000 0.000 0.260 34 S C 1.502 176.037 174.600 -0.110 0.000 1.217 34 S CA -0.545 57.595 58.200 -0.099 0.000 1.001 34 S CB -0.186 62.968 63.200 -0.076 0.000 1.059 34 S HN -0.011 nan 8.310 nan 0.000 0.537 35 L N 1.318 122.489 121.223 -0.087 0.000 2.171 35 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 35 L C 1.850 178.682 176.870 -0.064 0.000 1.084 35 L CA 2.063 56.867 54.840 -0.061 0.000 0.771 35 L CB -1.524 40.518 42.059 -0.030 0.000 0.890 35 L HN 0.690 nan 8.230 nan 0.000 0.437 36 D N -1.135 119.215 120.400 -0.083 0.000 2.091 36 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 36 D C 2.315 178.523 176.300 -0.152 0.000 0.980 36 D CA 1.005 54.948 54.000 -0.094 0.000 0.831 36 D CB -0.019 40.729 40.800 -0.086 0.000 0.987 36 D HN 0.320 nan 8.370 nan 0.000 0.460 37 R N 0.356 120.729 120.500 -0.212 0.000 2.096 37 R HA -0.108 4.231 4.340 -0.000 0.000 0.240 37 R C 2.566 178.639 176.300 -0.378 0.000 1.139 37 R CA 0.812 56.688 56.100 -0.373 0.000 0.952 37 R CB -0.473 29.584 30.300 -0.406 0.000 0.854 37 R HN 0.291 nan 8.270 nan 0.000 0.436 38 I N 1.055 121.493 120.570 -0.219 0.000 2.118 38 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 38 I C 2.508 178.637 176.117 0.020 0.000 1.070 38 I CA 1.501 62.758 61.300 -0.072 0.000 1.327 38 I CB -0.390 37.600 38.000 -0.017 0.000 1.034 38 I HN 0.180 nan 8.210 nan 0.000 0.405 39 K N 0.749 121.139 120.400 -0.017 0.000 2.020 39 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 39 K C 2.382 178.987 176.600 0.009 0.000 1.050 39 K CA 2.189 58.482 56.287 0.011 0.000 0.929 39 K CB -0.373 32.122 32.500 -0.008 0.000 0.714 39 K HN 0.453 nan 8.250 nan 0.000 0.443 40 S N 0.595 116.251 115.700 -0.074 0.000 2.365 40 S HA -0.242 4.228 4.470 -0.000 0.000 0.221 40 S C 2.080 176.686 174.600 0.010 0.000 1.037 40 S CA 1.430 59.577 58.200 -0.088 0.000 1.060 40 S CB -0.929 62.140 63.200 -0.219 0.000 0.974 40 S HN 0.244 nan 8.310 nan 0.000 0.427 41 Y N 2.724 123.037 120.300 0.022 0.000 2.096 41 Y HA -0.172 4.377 4.550 -0.000 0.000 0.278 41 Y C 3.147 179.154 175.900 0.179 0.000 1.192 41 Y CA 0.560 58.726 58.100 0.110 0.000 1.143 41 Y CB -1.466 37.041 38.460 0.079 0.000 0.963 41 Y HN 0.452 nan 8.280 nan 0.000 0.505 42 A N 0.232 123.233 122.820 0.303 0.000 1.917 42 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 42 A C 2.219 179.946 177.584 0.239 0.000 1.182 42 A CA 2.001 54.178 52.037 0.233 0.000 0.633 42 A CB -0.919 18.163 19.000 0.136 0.000 0.819 42 A HN 0.501 nan 8.150 nan 0.000 0.448 43 N N 0.748 119.556 118.700 0.180 0.000 2.036 43 N HA -0.188 4.552 4.740 -0.000 0.000 0.199 43 N C 1.857 177.492 175.510 0.208 0.000 1.036 43 N CA 2.285 55.429 53.050 0.157 0.000 0.870 43 N CB -0.680 37.869 38.487 0.103 0.000 1.055 43 N HN 0.622 nan 8.380 nan 0.000 0.436 44 S N -0.327 115.523 115.700 0.250 0.000 2.584 44 S HA -0.080 4.390 4.470 -0.000 0.000 0.240 44 S C 1.716 176.507 174.600 0.318 0.000 0.975 44 S CA 0.091 58.447 58.200 0.260 0.000 0.949 44 S CB -0.944 62.474 63.200 0.363 0.000 0.761 44 S HN 0.385 nan 8.310 nan 0.000 0.536 45 F N 3.277 123.341 119.950 0.189 0.000 2.120 45 F HA -0.203 4.323 4.527 -0.000 0.000 0.300 45 F C 1.901 177.767 175.800 0.111 0.000 1.095 45 F CA 1.794 59.891 58.000 0.161 0.000 1.249 45 F CB -0.406 38.647 39.000 0.088 0.000 0.995 45 F HN 0.197 nan 8.300 nan 0.000 0.480 46 N N 0.646 119.368 118.700 0.036 0.000 2.244 46 N HA -0.185 4.555 4.740 -0.000 0.000 0.183 46 N C 1.695 177.107 175.510 -0.163 0.000 1.016 46 N CA 1.187 54.181 53.050 -0.093 0.000 0.866 46 N CB -0.454 38.044 38.487 0.018 0.000 0.980 46 N HN 0.372 nan 8.380 nan 0.000 0.430 47 K N -0.435 119.863 120.400 -0.170 0.000 2.281 47 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 47 K C 0.444 176.746 176.600 -0.497 0.000 1.046 47 K CA 1.252 57.326 56.287 -0.355 0.000 0.938 47 K CB -0.021 32.185 32.500 -0.490 0.000 0.737 47 K HN 0.310 nan 8.250 nan 0.000 0.458 48 Y N -0.125 120.086 120.300 -0.148 0.000 2.588 48 Y HA 0.232 4.782 4.550 -0.000 0.000 0.247 48 Y C 0.461 176.198 175.900 -0.270 0.000 1.157 48 Y CA -0.853 57.158 58.100 -0.148 0.000 1.215 48 Y CB 0.757 39.175 38.460 -0.069 0.000 1.245 48 Y HN -0.101 nan 8.280 nan 0.000 0.534 57 E N -0.856 119.368 120.200 0.041 0.000 2.023 57 E HA 0.271 4.621 4.350 -0.000 0.000 0.195 57 E C 2.297 178.936 176.600 0.066 0.000 0.964 57 E CA 1.492 57.919 56.400 0.045 0.000 0.845 57 E CB -0.136 29.579 29.700 0.025 0.000 0.813 57 E HN 1.368 nan 8.360 nan 0.000 0.476 58 A N 1.496 124.332 122.820 0.026 0.000 5.110 58 A HA -0.416 3.904 4.320 -0.000 0.000 0.349 58 A C 1.445 179.024 177.584 -0.008 0.000 1.690 58 A CA 2.551 54.596 52.037 0.013 0.000 0.696 58 A CB -2.347 16.673 19.000 0.034 0.000 1.479 58 A HN 0.603 nan 8.150 nan 0.000 0.403 59 D N -1.963 118.461 120.400 0.040 0.000 2.104 59 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 59 D C 1.684 177.963 176.300 -0.036 0.000 0.994 59 D CA 2.032 56.066 54.000 0.058 0.000 0.830 59 D CB -0.464 40.414 40.800 0.130 0.000 0.959 59 D HN 0.682 nan 8.370 nan 0.000 0.452 60 Y N 1.765 122.003 120.300 -0.103 0.000 2.097 60 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 60 Y C 2.713 178.465 175.900 -0.248 0.000 1.152 60 Y CA 1.875 59.889 58.100 -0.144 0.000 1.136 60 Y CB -0.064 38.342 38.460 -0.090 0.000 0.975 60 Y HN -0.204 nan 8.280 nan 0.000 0.498 61 R N -0.394 119.954 120.500 -0.254 0.000 2.133 61 R HA -0.271 4.068 4.340 -0.000 0.000 0.245 61 R C 2.192 177.959 176.300 -0.889 0.000 1.137 61 R CA 2.296 58.081 56.100 -0.525 0.000 0.947 61 R CB -0.364 29.706 30.300 -0.383 0.000 0.865 61 R HN 0.379 nan 8.270 nan 0.000 0.437 62 M N -0.204 118.995 119.600 -0.667 0.000 2.080 62 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 62 M C 2.450 178.288 176.300 -0.769 0.000 1.068 62 M CA 1.903 56.831 55.300 -0.621 0.000 1.109 62 M CB -1.229 31.168 32.600 -0.339 0.000 1.342 62 M HN 0.312 nan 8.290 nan 0.000 0.405 63 A N -0.479 121.759 122.820 -0.970 0.000 1.948 63 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 63 A C 2.546 179.889 177.584 -0.402 0.000 1.177 63 A CA 2.029 53.551 52.037 -0.857 0.000 0.636 63 A CB -1.316 17.370 19.000 -0.522 0.000 0.815 63 A HN 0.600 nan 8.150 nan 0.000 0.449 64 C N -1.965 117.024 119.300 -0.517 0.000 2.442 64 C HA -0.126 4.334 4.460 -0.000 0.000 0.279 64 C C 2.487 177.509 174.990 0.054 0.000 1.237 64 C CA 0.931 59.799 59.018 -0.250 0.000 1.722 64 C CB -1.755 25.771 27.740 -0.356 0.000 2.056 64 C HN 0.726 nan 8.230 nan 0.000 0.469 65 Y N 1.143 121.330 120.300 -0.188 0.000 2.114 65 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 65 Y C 2.771 178.689 175.900 0.031 0.000 1.165 65 Y CA 0.806 58.802 58.100 -0.173 0.000 1.148 65 Y CB -0.630 37.563 38.460 -0.445 0.000 0.972 65 Y HN 0.354 nan 8.280 nan 0.000 0.504 66 A N -0.459 122.508 122.820 0.244 0.000 1.902 66 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 66 A C 1.970 179.823 177.584 0.448 0.000 1.181 66 A CA 1.687 53.953 52.037 0.382 0.000 0.623 66 A CB -0.998 18.231 19.000 0.383 0.000 0.818 66 A HN 0.502 nan 8.150 nan 0.000 0.443 67 H N -0.586 118.679 119.070 0.325 0.000 2.293 67 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 67 H C 2.122 177.645 175.328 0.325 0.000 1.082 67 H CA 1.793 58.084 56.048 0.404 0.000 1.308 67 H CB -0.250 29.697 29.762 0.309 0.000 1.375 67 H HN 0.349 nan 8.280 nan 0.000 0.495 68 L N 0.865 122.294 121.223 0.342 0.000 2.012 68 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 68 L C 2.495 179.417 176.870 0.087 0.000 1.073 68 L CA 1.992 56.765 54.840 -0.111 0.000 0.748 68 L CB -1.639 40.027 42.059 -0.655 0.000 0.891 68 L HN 0.383 nan 8.230 nan 0.000 0.431 69 G N 0.204 109.192 108.800 0.314 0.000 2.681 69 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.220 69 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.220 69 G C 1.752 176.755 174.900 0.171 0.000 1.210 69 G CA 1.199 46.515 45.100 0.359 0.000 0.783 69 G HN 0.432 nan 8.290 nan 0.000 0.609 70 K N 0.553 120.983 120.400 0.049 0.000 2.009 70 K HA -0.067 4.253 4.320 -0.000 0.000 0.210 70 K C 2.971 179.511 176.600 -0.100 0.000 1.049 70 K CA 1.345 57.527 56.287 -0.174 0.000 0.929 70 K CB -0.434 31.614 32.500 -0.753 0.000 0.714 70 K HN 0.241 nan 8.250 nan 0.000 0.440 71 A N 1.709 124.507 122.820 -0.036 0.000 1.884 71 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 71 A C 2.214 179.853 177.584 0.091 0.000 1.197 71 A CA 1.797 53.859 52.037 0.042 0.000 0.637 71 A CB -0.875 18.215 19.000 0.150 0.000 0.827 71 A HN 0.341 nan 8.150 nan 0.000 0.450 72 L N -1.390 119.913 121.223 0.133 0.000 2.012 72 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 72 L C 2.880 179.920 176.870 0.283 0.000 1.073 72 L CA 1.474 56.475 54.840 0.268 0.000 0.748 72 L CB -0.568 41.662 42.059 0.285 0.000 0.891 72 L HN 0.359 nan 8.230 nan 0.000 0.431 73 M N -0.600 119.102 119.600 0.169 0.000 2.159 73 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 73 M C 1.902 178.227 176.300 0.041 0.000 1.063 73 M CA 1.558 56.924 55.300 0.110 0.000 1.110 73 M CB -1.206 31.429 32.600 0.059 0.000 1.374 73 M HN 0.251 nan 8.290 nan 0.000 0.411 74 D N -0.856 119.553 120.400 0.016 0.000 2.097 74 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 74 D C 1.943 178.229 176.300 -0.023 0.000 0.989 74 D CA 1.258 55.247 54.000 -0.018 0.000 0.827 74 D CB -0.598 40.187 40.800 -0.026 0.000 0.966 74 D HN 0.471 nan 8.370 nan 0.000 0.456 75 Y N 2.073 122.321 120.300 -0.087 0.000 2.224 75 Y HA -0.268 4.282 4.550 -0.000 0.000 0.289 75 Y C 2.524 178.260 175.900 -0.273 0.000 1.146 75 Y CA 2.132 60.133 58.100 -0.165 0.000 1.182 75 Y CB -0.113 38.242 38.460 -0.175 0.000 0.983 75 Y HN -0.008 nan 8.280 nan 0.000 0.524 76 S N -1.124 114.387 115.700 -0.316 0.000 2.382 76 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 76 S C 1.921 176.323 174.600 -0.331 0.000 1.027 76 S CA 1.373 59.323 58.200 -0.416 0.000 0.991 76 S CB -1.091 62.092 63.200 -0.028 0.000 0.823 76 S HN 0.267 nan 8.310 nan 0.000 0.469 77 V N 1.867 121.651 119.914 -0.216 0.000 2.283 77 V HA 0.038 4.158 4.120 -0.000 0.000 0.243 77 V C 1.421 177.389 176.094 -0.210 0.000 1.039 77 V CA 1.570 63.772 62.300 -0.164 0.000 1.016 77 V CB -0.566 31.198 31.823 -0.097 0.000 0.650 77 V HN 0.817 nan 8.190 nan 0.000 0.449 78 S N 0.463 116.016 115.700 -0.244 0.000 2.669 78 S HA 0.383 4.853 4.470 -0.000 0.000 0.315 78 S C 0.005 174.398 174.600 -0.344 0.000 1.106 78 S CA -0.801 57.267 58.200 -0.221 0.000 1.107 78 S CB 1.220 64.346 63.200 -0.124 0.000 0.990 78 S HN 0.285 nan 8.310 nan 0.000 0.471 79 R N 3.052 123.303 120.500 -0.414 0.000 4.980 79 R HA 0.111 4.450 4.340 -0.000 0.000 0.190 79 R C -0.819 175.357 176.300 -0.206 0.000 2.095 79 R CA 0.126 55.827 56.100 -0.665 0.000 1.717 79 R CB -1.726 28.308 30.300 -0.444 0.000 1.337 79 R HN 0.690 nan 8.270 nan 0.000 0.820 80 N N 1.331 120.004 118.700 -0.044 0.000 2.414 80 N HA 0.051 4.791 4.740 -0.000 0.000 0.256 80 N C -0.833 174.845 175.510 0.281 0.000 1.029 80 N CA -0.488 52.636 53.050 0.123 0.000 0.948 80 N CB 0.857 39.373 38.487 0.048 0.000 1.102 80 N HN -0.018 nan 8.380 nan 0.000 0.496 81 D N 2.186 122.711 120.400 0.209 0.000 2.583 81 D HA -0.023 4.617 4.640 -0.000 0.000 0.232 81 D C 0.115 176.430 176.300 0.025 0.000 1.128 81 D CA 1.040 55.078 54.000 0.065 0.000 0.859 81 D CB 0.549 41.370 40.800 0.035 0.000 1.169 81 D HN 0.441 nan 8.370 nan 0.000 0.481 82 K N 1.618 121.994 120.400 -0.041 0.000 2.562 82 K HA 0.334 4.654 4.320 -0.000 0.000 0.267 82 K C -1.537 175.005 176.600 -0.096 0.000 0.938 82 K CA -0.884 55.381 56.287 -0.037 0.000 0.840 82 K CB 1.518 34.020 32.500 0.003 0.000 1.390 82 K HN 0.181 nan 8.250 nan 0.000 0.428 83 L N 4.074 125.252 121.223 -0.076 0.000 2.367 83 L HA 0.328 4.667 4.340 -0.000 0.000 0.275 83 L C -1.241 175.553 176.870 -0.126 0.000 1.129 83 L CA 0.190 54.967 54.840 -0.106 0.000 0.839 83 L CB 0.311 42.333 42.059 -0.062 0.000 1.133 83 L HN 0.601 nan 8.230 nan 0.000 0.453 84 Y N 4.199 124.268 120.300 -0.384 0.000 2.330 84 Y HA 0.669 5.219 4.550 -0.000 0.000 0.336 84 Y C -0.280 175.514 175.900 -0.177 0.000 1.036 84 Y CA -0.237 57.658 58.100 -0.342 0.000 1.125 84 Y CB 1.288 39.364 38.460 -0.640 0.000 1.194 84 Y HN 0.811 nan 8.280 nan 0.000 0.469 85 T N 4.516 118.466 114.554 -1.006 0.000 2.909 85 T HA 0.570 4.920 4.350 -0.000 0.000 0.299 85 T C -3.051 171.042 174.700 -1.011 0.000 1.073 85 T CA -2.329 59.351 62.100 -0.701 0.000 0.999 85 T CB 1.886 70.558 68.868 -0.326 0.000 1.098 85 T HN 0.327 nan 8.240 nan 0.000 0.477 86 P HA 0.309 nan 4.420 nan 0.000 0.272 86 P C -2.358 174.691 177.300 -0.418 0.000 1.240 86 P CA -1.103 61.777 63.100 -0.368 0.000 0.791 86 P CB -0.492 31.179 31.700 -0.048 0.000 0.978 87 P HA 0.053 nan 4.420 nan 0.000 0.272 87 P C -0.402 176.867 177.300 -0.050 0.000 1.230 87 P CA 0.195 63.045 63.100 -0.417 0.000 0.788 87 P CB 0.182 31.670 31.700 -0.353 0.000 0.949 88 T N 0.891 115.437 114.554 -0.014 0.000 2.897 88 T HA 0.356 4.706 4.350 -0.000 0.000 0.294 88 T C 0.345 175.076 174.700 0.051 0.000 1.004 88 T CA -0.103 62.008 62.100 0.018 0.000 1.106 88 T CB 0.353 69.227 68.868 0.010 0.000 0.949 88 T HN 0.106 nan 8.240 nan 0.000 0.520 89 V N 0.000 119.920 119.914 0.011 0.000 2.409 89 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 89 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 89 V CB 0.000 31.756 31.823 -0.112 0.000 1.184 89 V HN 0.000 nan 8.190 nan 0.000 0.556