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 1fd7_1_P DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 P HA 0.359 nan 4.420 nan 0.000 0.269 2 P C 0.152 177.458 177.300 0.010 0.000 1.217 2 P CA -0.055 63.056 63.100 0.017 0.000 0.783 2 P CB 0.476 32.192 31.700 0.028 0.000 0.898 3 Q N -0.725 119.077 119.800 0.005 0.000 2.280 3 Q HA 0.117 4.457 4.340 0.000 0.000 0.228 3 Q C 0.269 176.267 176.000 -0.004 0.000 0.857 3 Q CA 0.383 56.187 55.803 0.001 0.000 0.939 3 Q CB 0.669 29.407 28.738 -0.001 0.000 1.114 3 Q HN 0.718 nan 8.270 nan 0.000 0.514 4 T N -3.628 110.923 114.554 -0.005 0.000 2.865 4 T HA 0.391 4.741 4.350 0.000 0.000 0.294 4 T C 0.610 175.299 174.700 -0.017 0.000 1.119 4 T CA -0.803 61.290 62.100 -0.013 0.000 1.007 4 T CB 1.160 70.019 68.868 -0.015 0.000 1.225 4 T HN 0.057 nan 8.240 nan 0.000 0.515 5 I N 0.400 120.952 120.570 -0.030 0.000 2.546 5 I HA -0.091 4.079 4.170 0.000 0.000 0.255 5 I C 1.995 178.084 176.117 -0.046 0.000 1.163 5 I CA 1.312 62.585 61.300 -0.045 0.000 1.457 5 I CB -0.147 37.816 38.000 -0.061 0.000 1.092 5 I HN 0.836 nan 8.210 nan 0.000 0.434 6 T N 0.452 114.984 114.554 -0.037 0.000 2.812 6 T HA -0.127 4.223 4.350 0.000 0.000 0.264 6 T C 1.607 176.298 174.700 -0.016 0.000 1.042 6 T CA 1.338 63.417 62.100 -0.034 0.000 1.140 6 T CB -0.129 68.720 68.868 -0.032 0.000 0.870 6 T HN 0.441 nan 8.240 nan 0.000 0.445 7 E N 0.795 120.990 120.200 -0.008 0.000 2.077 7 E HA -0.048 4.302 4.350 0.000 0.000 0.193 7 E C 2.156 178.771 176.600 0.025 0.000 0.989 7 E CA 0.748 57.150 56.400 0.004 0.000 0.800 7 E CB -0.226 29.477 29.700 0.004 0.000 0.746 7 E HN 0.329 nan 8.360 nan 0.000 0.452 8 L N 0.420 121.660 121.223 0.029 0.000 2.056 8 L HA -0.175 4.165 4.340 0.000 0.000 0.207 8 L C 2.502 179.449 176.870 0.128 0.000 1.078 8 L CA 1.172 56.059 54.840 0.078 0.000 0.749 8 L CB -0.220 41.862 42.059 0.038 0.000 0.901 8 L HN 0.289 nan 8.230 nan 0.000 0.433 9 c N -0.327 118.289 118.600 0.027 0.000 2.422 9 c HA -0.120 4.450 4.570 0.000 0.000 0.279 9 c C 3.256 177.395 174.090 0.082 0.000 1.305 9 c CA 1.160 57.483 56.329 -0.010 0.000 1.757 9 c CB -0.984 41.468 42.510 -0.096 0.000 1.962 9 c HN 0.803 nan 8.230 nan 0.000 0.499 10 S N -0.058 115.676 115.700 0.057 0.000 2.515 10 S HA -0.053 4.417 4.470 0.000 0.000 0.231 10 S C 1.354 175.982 174.600 0.046 0.000 0.987 10 S CA 1.155 59.381 58.200 0.043 0.000 0.936 10 S CB -0.719 62.489 63.200 0.013 0.000 0.766 10 S HN 0.798 nan 8.310 nan 0.000 0.528 11 E N -0.286 119.952 120.200 0.062 0.000 2.482 11 E HA 0.074 4.424 4.350 0.000 0.000 0.196 11 E C -0.740 175.708 176.600 -0.254 0.000 1.047 11 E CA 0.317 56.653 56.400 -0.107 0.000 0.869 11 E CB 0.045 29.631 29.700 -0.191 0.000 0.836 11 E HN 0.671 nan 8.360 nan 0.000 0.520 12 Y N 0.222 120.540 120.300 0.030 0.000 2.429 12 Y HA 0.309 4.859 4.550 0.000 0.000 0.342 12 Y C 0.488 176.448 175.900 0.099 0.000 1.004 12 Y CA -1.144 57.013 58.100 0.095 0.000 1.075 12 Y CB 1.102 39.634 38.460 0.120 0.000 1.214 12 Y HN -0.210 nan 8.280 nan 0.000 0.455 13 R N 1.321 121.975 120.500 0.257 0.000 2.679 13 R HA 0.144 4.484 4.340 0.000 0.000 0.269 13 R C -0.254 176.214 176.300 0.280 0.000 1.076 13 R CA 0.184 56.404 56.100 0.199 0.000 1.160 13 R CB 0.055 30.441 30.300 0.143 0.000 1.054 13 R HN 0.983 nan 8.270 nan 0.000 0.507 14 N N -0.215 118.609 118.700 0.206 0.000 2.735 14 N HA -0.226 4.514 4.740 0.000 0.000 0.248 14 N C -1.219 174.444 175.510 0.255 0.000 1.083 14 N CA 1.202 54.390 53.050 0.230 0.000 0.703 14 N CB -1.082 37.563 38.487 0.262 0.000 1.005 14 N HN 0.789 nan 8.380 nan 0.000 0.550 15 T N -2.662 111.974 114.554 0.136 0.000 2.926 15 T HA 0.714 5.064 4.350 0.000 0.000 0.289 15 T C -0.582 174.124 174.700 0.010 0.000 1.054 15 T CA -0.881 61.231 62.100 0.020 0.000 1.015 15 T CB 2.898 71.693 68.868 -0.122 0.000 1.167 15 T HN 0.324 nan 8.240 nan 0.000 0.526 16 Q N 0.134 119.920 119.800 -0.023 0.000 2.633 16 Q HA 0.571 4.911 4.340 0.000 0.000 0.289 16 Q C -1.887 174.068 176.000 -0.075 0.000 0.940 16 Q CA -1.211 54.561 55.803 -0.053 0.000 0.785 16 Q CB 1.462 30.159 28.738 -0.069 0.000 1.467 16 Q HN 0.572 nan 8.270 nan 0.000 0.401 17 I N 1.759 122.256 120.570 -0.121 0.000 2.412 17 I HA 0.383 4.553 4.170 0.000 0.000 0.296 17 I C -1.045 174.979 176.117 -0.156 0.000 0.987 17 I CA -0.779 60.459 61.300 -0.103 0.000 1.180 17 I CB 1.078 39.019 38.000 -0.098 0.000 1.340 17 I HN 0.663 nan 8.210 nan 0.000 0.455 18 Y N 3.277 123.507 120.300 -0.117 0.000 2.331 18 Y HA 0.251 4.801 4.550 0.000 0.000 0.338 18 Y C 0.742 176.564 175.900 -0.130 0.000 0.976 18 Y CA -0.389 57.659 58.100 -0.086 0.000 1.137 18 Y CB 1.635 40.066 38.460 -0.048 0.000 1.172 18 Y HN 0.400 nan 8.280 nan 0.000 0.478 19 T N 5.742 120.304 114.554 0.013 0.000 2.739 19 T HA 0.168 4.518 4.350 0.000 0.000 0.298 19 T C 1.244 175.919 174.700 -0.042 0.000 0.929 19 T CA -0.166 61.915 62.100 -0.031 0.000 1.014 19 T CB 0.247 69.093 68.868 -0.036 0.000 0.914 19 T HN 0.467 nan 8.240 nan 0.000 0.509 20 I N 2.744 123.240 120.570 -0.123 0.000 2.385 20 I HA 0.030 4.200 4.170 0.000 0.000 0.244 20 I C 1.701 177.733 176.117 -0.142 0.000 1.089 20 I CA 0.712 61.867 61.300 -0.241 0.000 1.410 20 I CB -1.125 36.577 38.000 -0.495 0.000 1.117 20 I HN 0.826 nan 8.210 nan 0.000 0.429 21 N N 2.089 120.734 118.700 -0.092 0.000 2.714 21 N HA -0.222 4.518 4.740 0.000 0.000 0.252 21 N C -0.632 174.873 175.510 -0.009 0.000 1.014 21 N CA 0.542 53.570 53.050 -0.037 0.000 0.735 21 N CB -0.428 38.045 38.487 -0.023 0.000 0.924 21 N HN 0.460 nan 8.380 nan 0.000 0.540 22 D N -0.336 120.068 120.400 0.008 0.000 2.653 22 D HA 0.242 4.882 4.640 0.000 0.000 0.258 22 D C -1.058 175.364 176.300 0.203 0.000 1.252 22 D CA -0.565 53.492 54.000 0.095 0.000 0.777 22 D CB 1.119 41.990 40.800 0.119 0.000 1.339 22 D HN 0.322 nan 8.370 nan 0.000 0.422 23 K N 0.886 121.412 120.400 0.210 0.000 2.138 23 K HA 0.505 4.825 4.320 0.000 0.000 0.251 23 K C 0.148 176.957 176.600 0.349 0.000 1.015 23 K CA -0.623 55.797 56.287 0.222 0.000 0.917 23 K CB 0.808 33.370 32.500 0.103 0.000 1.021 23 K HN 0.364 nan 8.250 nan 0.000 0.485 24 I N 2.547 123.265 120.570 0.247 0.000 2.648 24 I HA -0.113 4.057 4.170 0.000 0.000 0.284 24 I C 1.204 177.366 176.117 0.074 0.000 1.153 24 I CA -0.244 61.031 61.300 -0.042 0.000 1.426 24 I CB 0.608 38.631 38.000 0.039 0.000 1.381 24 I HN 0.670 nan 8.210 nan 0.000 0.571 25 L N 5.985 127.163 121.223 -0.076 0.000 2.127 25 L HA 0.100 4.440 4.340 0.000 0.000 0.203 25 L C 0.906 177.830 176.870 0.090 0.000 1.080 25 L CA 1.234 56.106 54.840 0.053 0.000 0.768 25 L CB 0.041 42.107 42.059 0.011 0.000 0.924 25 L HN 0.755 nan 8.230 nan 0.000 0.444 26 S N -1.918 113.728 115.700 -0.090 0.000 2.546 26 S HA 0.477 4.947 4.470 0.000 0.000 0.274 26 S C -1.253 173.155 174.600 -0.320 0.000 1.121 26 S CA -0.593 57.498 58.200 -0.182 0.000 0.887 26 S CB 1.382 64.506 63.200 -0.126 0.000 1.094 26 S HN 0.190 nan 8.310 nan 0.000 0.474 27 Y N 1.283 121.193 120.300 -0.651 0.000 2.361 27 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 27 Y C -1.025 174.675 175.900 -0.335 0.000 0.965 27 Y CA -0.196 57.572 58.100 -0.553 0.000 1.091 27 Y CB 2.168 40.118 38.460 -0.850 0.000 1.182 27 Y HN 0.847 nan 8.280 nan 0.000 0.450 28 T N 6.526 120.666 114.554 -0.690 0.000 2.848 28 T HA 0.320 4.670 4.350 0.000 0.000 0.285 28 T C -1.505 172.802 174.700 -0.655 0.000 0.995 28 T CA -0.776 61.025 62.100 -0.499 0.000 0.970 28 T CB 1.313 70.011 68.868 -0.284 0.000 0.976 28 T HN 0.694 nan 8.240 nan 0.000 0.441 29 E N 1.951 121.893 120.200 -0.430 0.000 2.256 29 E HA 0.566 4.916 4.350 0.000 0.000 0.268 29 E C -1.299 175.221 176.600 -0.134 0.000 0.877 29 E CA -0.611 55.610 56.400 -0.298 0.000 0.757 29 E CB 1.536 31.131 29.700 -0.175 0.000 1.183 29 E HN 0.537 nan 8.360 nan 0.000 0.418 30 S N 4.186 119.824 115.700 -0.104 0.000 2.500 30 S HA 0.397 4.867 4.470 0.000 0.000 0.301 30 S C 0.212 174.789 174.600 -0.038 0.000 1.092 30 S CA -0.690 57.473 58.200 -0.061 0.000 1.030 30 S CB 0.966 64.129 63.200 -0.063 0.000 1.031 30 S HN 0.660 nan 8.310 nan 0.000 0.483 31 M N 3.246 122.832 119.600 -0.023 0.000 2.404 31 M HA 0.556 5.036 4.480 0.000 0.000 0.271 31 M C 0.407 176.699 176.300 -0.013 0.000 1.128 31 M CA -0.594 54.697 55.300 -0.014 0.000 0.982 31 M CB 0.223 32.820 32.600 -0.005 0.000 1.445 31 M HN 0.489 nan 8.290 nan 0.000 0.495 32 A N 1.623 124.432 122.820 -0.018 0.000 2.440 32 A HA 0.619 4.939 4.320 0.000 0.000 0.251 32 A C 0.854 178.430 177.584 -0.013 0.000 1.089 32 A CA -0.128 51.899 52.037 -0.015 0.000 0.779 32 A CB -0.135 18.854 19.000 -0.018 0.000 1.022 32 A HN 0.595 nan 8.150 nan 0.000 0.492 33 G N 1.451 110.245 108.800 -0.010 0.000 2.225 33 G HA2 0.352 4.312 3.960 0.000 0.000 0.245 33 G HA3 0.352 4.312 3.960 0.000 0.000 0.245 33 G C 0.545 175.440 174.900 -0.008 0.000 1.249 33 G CA 0.243 45.339 45.100 -0.007 0.000 0.919 33 G HN 0.937 nan 8.290 nan 0.000 0.486 34 K N 0.583 120.979 120.400 -0.006 0.000 3.547 34 K HA -0.144 4.176 4.320 0.000 0.000 0.309 34 K C 0.831 177.427 176.600 -0.007 0.000 1.324 34 K CA 1.216 57.500 56.287 -0.005 0.000 0.988 34 K CB -0.915 31.581 32.500 -0.005 0.000 1.261 34 K HN 0.620 nan 8.250 nan 0.000 0.444 35 R N 0.960 121.453 120.500 -0.011 0.000 2.734 35 R HA 0.133 4.473 4.340 0.000 0.000 0.395 35 R C -0.721 175.566 176.300 -0.022 0.000 1.096 35 R CA -0.244 55.846 56.100 -0.017 0.000 1.071 35 R CB 0.495 30.781 30.300 -0.022 0.000 1.348 35 R HN 0.139 nan 8.270 nan 0.000 0.600 36 E N 2.492 122.683 120.200 -0.015 0.000 1.865 36 E HA 0.178 4.528 4.350 0.000 0.000 0.269 36 E C 0.566 177.153 176.600 -0.022 0.000 1.177 36 E CA 0.167 56.557 56.400 -0.018 0.000 0.932 36 E CB 0.350 30.044 29.700 -0.011 0.000 1.066 36 E HN 0.278 nan 8.360 nan 0.000 0.405 37 M N -1.091 118.486 119.600 -0.037 0.000 2.813 37 M HA 0.651 5.131 4.480 0.000 0.000 0.270 37 M C -1.503 174.741 176.300 -0.092 0.000 1.267 37 M CA -1.174 54.100 55.300 -0.045 0.000 0.822 37 M CB 1.560 34.140 32.600 -0.033 0.000 1.671 37 M HN -0.028 nan 8.290 nan 0.000 0.468 38 V N 1.779 121.634 119.914 -0.100 0.000 2.656 38 V HA 0.663 4.783 4.120 0.000 0.000 0.307 38 V C -0.862 175.138 176.094 -0.156 0.000 1.051 38 V CA -0.507 61.675 62.300 -0.198 0.000 0.893 38 V CB 2.150 33.874 31.823 -0.164 0.000 0.999 38 V HN 0.740 nan 8.190 nan 0.000 0.426 39 I N 5.690 126.117 120.570 -0.239 0.000 2.498 39 I HA 0.609 4.779 4.170 0.000 0.000 0.290 39 I C -0.580 175.418 176.117 -0.200 0.000 1.032 39 I CA -0.553 60.652 61.300 -0.159 0.000 1.073 39 I CB 1.919 39.832 38.000 -0.145 0.000 1.251 39 I HN 0.581 nan 8.210 nan 0.000 0.426 40 I N 2.166 122.675 120.570 -0.102 0.000 2.785 40 I HA 0.849 5.019 4.170 0.000 0.000 0.302 40 I C -0.372 175.632 176.117 -0.189 0.000 1.069 40 I CA -0.426 60.780 61.300 -0.157 0.000 1.045 40 I CB 2.407 40.340 38.000 -0.111 0.000 1.236 40 I HN 0.584 nan 8.210 nan 0.000 0.429 41 T N 0.263 114.622 114.554 -0.325 0.000 2.901 41 T HA 0.737 5.087 4.350 0.000 0.000 0.293 41 T C -0.961 173.455 174.700 -0.474 0.000 1.084 41 T CA -0.557 61.387 62.100 -0.260 0.000 1.008 41 T CB 1.844 70.625 68.868 -0.145 0.000 1.170 41 T HN 0.487 nan 8.240 nan 0.000 0.509 42 F N 0.002 119.971 119.950 0.031 0.000 2.631 42 F HA 0.595 5.122 4.527 0.000 0.000 0.328 42 F C 1.309 177.131 175.800 0.037 0.000 1.067 42 F CA -1.394 56.643 58.000 0.062 0.000 0.969 42 F CB 1.726 40.783 39.000 0.094 0.000 1.332 42 F HN 0.482 nan 8.300 nan 0.000 0.490 43 K N -0.045 120.502 120.400 0.244 0.000 2.211 43 K HA -0.126 4.194 4.320 0.000 0.000 0.204 43 K C 1.826 178.500 176.600 0.122 0.000 1.047 43 K CA 1.446 57.818 56.287 0.143 0.000 0.935 43 K CB -0.507 32.068 32.500 0.126 0.000 0.728 43 K HN 0.557 nan 8.250 nan 0.000 0.452 44 S N -0.729 115.062 115.700 0.153 0.000 2.547 44 S HA 0.003 4.473 4.470 0.000 0.000 0.235 44 S C 1.622 176.270 174.600 0.079 0.000 0.980 44 S CA 0.672 58.938 58.200 0.110 0.000 0.941 44 S CB -0.486 62.785 63.200 0.117 0.000 0.763 44 S HN 0.448 nan 8.310 nan 0.000 0.532 45 G N 0.403 109.245 108.800 0.070 0.000 2.179 45 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 45 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 45 G C -0.202 174.676 174.900 -0.037 0.000 0.977 45 G CA 0.217 45.328 45.100 0.017 0.000 0.641 45 G HN 0.557 nan 8.290 nan 0.000 0.533 46 E N 0.827 121.005 120.200 -0.037 0.000 2.331 46 E HA 0.538 4.888 4.350 0.000 0.000 0.272 46 E C -0.081 176.312 176.600 -0.345 0.000 1.036 46 E CA 0.204 56.445 56.400 -0.265 0.000 0.864 46 E CB 1.282 30.787 29.700 -0.325 0.000 1.035 46 E HN 0.191 nan 8.360 nan 0.000 0.408 47 T N 2.729 116.903 114.554 -0.634 0.000 2.861 47 T HA 0.603 4.953 4.350 0.000 0.000 0.287 47 T C -0.734 173.515 174.700 -0.751 0.000 1.003 47 T CA -0.505 61.306 62.100 -0.483 0.000 0.977 47 T CB 0.369 69.076 68.868 -0.268 0.000 0.996 47 T HN 0.180 nan 8.240 nan 0.000 0.448 48 F N 1.582 121.524 119.950 -0.013 0.000 2.603 48 F HA 0.596 5.123 4.527 0.000 0.000 0.317 48 F C 0.138 175.935 175.800 -0.006 0.000 1.066 48 F CA -1.070 56.931 58.000 0.001 0.000 0.941 48 F CB 2.069 41.094 39.000 0.041 0.000 1.291 48 F HN 0.507 nan 8.300 nan 0.000 0.472 49 Q N 0.042 119.976 119.800 0.224 0.000 2.458 49 Q HA 0.845 5.185 4.340 0.000 0.000 0.282 49 Q C -2.032 174.049 176.000 0.135 0.000 1.106 49 Q CA -1.132 54.741 55.803 0.117 0.000 0.814 49 Q CB 2.506 31.289 28.738 0.075 0.000 1.425 49 Q HN 0.421 nan 8.270 nan 0.000 0.437 50 V N 1.938 121.901 119.914 0.081 0.000 2.347 50 V HA 0.222 4.342 4.120 0.000 0.000 0.280 50 V C -0.226 175.911 176.094 0.072 0.000 1.021 50 V CA -0.546 61.806 62.300 0.086 0.000 0.847 50 V CB 1.065 32.918 31.823 0.050 0.000 0.990 50 V HN 0.771 nan 8.190 nan 0.000 0.444 51 E N 2.588 122.856 120.200 0.113 0.000 2.408 51 E HA 0.227 4.577 4.350 0.000 0.000 0.259 51 E C -0.397 176.251 176.600 0.079 0.000 1.110 51 E CA -0.465 55.997 56.400 0.105 0.000 0.929 51 E CB 1.074 30.865 29.700 0.152 0.000 0.971 51 E HN 0.477 nan 8.360 nan 0.000 0.438 52 V N 3.950 123.903 119.914 0.065 0.000 2.599 52 V HA 0.003 4.123 4.120 0.000 0.000 0.300 52 V C -2.013 174.143 176.094 0.104 0.000 1.034 52 V CA -1.119 61.210 62.300 0.048 0.000 1.115 52 V CB -0.009 31.833 31.823 0.032 0.000 0.934 52 V HN 0.611 nan 8.190 nan 0.000 0.485 53 P HA 0.283 nan 4.420 nan 0.000 0.262 53 P C 0.255 177.669 177.300 0.189 0.000 1.182 53 P CA 0.657 63.794 63.100 0.062 0.000 0.761 53 P CB 0.529 32.210 31.700 -0.031 0.000 0.795 54 G N 0.545 109.573 108.800 0.379 0.000 2.870 54 G HA2 0.362 4.322 3.960 0.000 0.000 0.299 54 G HA3 0.362 4.322 3.960 0.000 0.000 0.299 54 G C 0.744 175.677 174.900 0.056 0.000 1.324 54 G CA -0.152 45.019 45.100 0.118 0.000 0.808 54 G HN 0.321 nan 8.290 nan 0.000 0.535 55 S N -0.372 115.314 115.700 -0.024 0.000 2.474 55 S HA -0.156 4.314 4.470 0.000 0.000 0.235 55 S C 1.921 176.464 174.600 -0.095 0.000 0.997 55 S CA 1.806 59.983 58.200 -0.039 0.000 0.949 55 S CB -0.129 63.047 63.200 -0.040 0.000 0.766 55 S HN 0.693 nan 8.310 nan 0.000 0.517 56 Q N 1.528 121.200 119.800 -0.212 0.000 2.311 56 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 56 Q C -0.276 175.520 176.000 -0.339 0.000 0.954 56 Q CA 0.895 56.514 55.803 -0.307 0.000 0.885 56 Q CB -0.880 27.613 28.738 -0.408 0.000 0.963 56 Q HN 0.755 nan 8.270 nan 0.000 0.471 57 H N 1.336 120.369 119.070 -0.061 0.000 2.511 57 H HA 0.439 4.995 4.556 0.000 0.000 0.346 57 H C 0.395 175.718 175.328 -0.009 0.000 1.128 57 H CA -0.569 55.458 56.048 -0.035 0.000 1.342 57 H CB 1.086 30.834 29.762 -0.023 0.000 1.470 57 H HN 0.266 nan 8.280 nan 0.000 0.546 58 I N -1.286 119.366 120.570 0.136 0.000 2.797 58 I HA 0.254 4.424 4.170 0.000 0.000 0.310 58 I C 0.388 176.554 176.117 0.081 0.000 0.990 58 I CA -0.713 60.639 61.300 0.086 0.000 1.228 58 I CB 1.160 39.204 38.000 0.074 0.000 1.406 58 I HN 0.459 nan 8.210 nan 0.000 0.534 59 D N 1.386 121.819 120.400 0.055 0.000 2.158 59 D HA -0.198 4.442 4.640 0.000 0.000 0.197 59 D C 2.268 178.591 176.300 0.039 0.000 0.995 59 D CA 2.243 56.267 54.000 0.041 0.000 0.846 59 D CB 0.032 40.850 40.800 0.030 0.000 0.941 59 D HN 0.791 nan 8.370 nan 0.000 0.456 60 S N -0.458 115.270 115.700 0.047 0.000 2.469 60 S HA -0.194 4.276 4.470 0.000 0.000 0.238 60 S C 1.697 176.325 174.600 0.047 0.000 0.998 60 S CA 0.768 58.995 58.200 0.045 0.000 0.957 60 S CB -0.267 62.965 63.200 0.053 0.000 0.764 60 S HN 0.327 nan 8.310 nan 0.000 0.514 61 Q N 0.230 120.063 119.800 0.056 0.000 2.398 61 Q HA 0.110 4.450 4.340 0.000 0.000 0.204 61 Q C 1.640 177.626 176.000 -0.023 0.000 0.932 61 Q CA 0.241 56.068 55.803 0.040 0.000 0.916 61 Q CB 0.062 28.854 28.738 0.089 0.000 1.024 61 Q HN 0.378 nan 8.270 nan 0.000 0.504 62 K N 1.321 121.711 120.400 -0.017 0.000 2.001 62 K HA -0.189 4.131 4.320 0.000 0.000 0.214 62 K C 1.786 178.365 176.600 -0.034 0.000 1.050 62 K CA 1.442 57.705 56.287 -0.040 0.000 0.934 62 K CB -0.280 32.211 32.500 -0.014 0.000 0.718 62 K HN 0.065 nan 8.250 nan 0.000 0.443 63 K N 0.299 120.692 120.400 -0.011 0.000 2.148 63 K HA -0.010 4.310 4.320 0.000 0.000 0.204 63 K C 2.034 178.632 176.600 -0.004 0.000 1.050 63 K CA 1.038 57.322 56.287 -0.005 0.000 0.942 63 K CB -0.089 32.414 32.500 0.005 0.000 0.724 63 K HN 0.198 nan 8.250 nan 0.000 0.446 64 A N 0.707 123.526 122.820 -0.001 0.000 1.969 64 A HA -0.104 4.216 4.320 0.000 0.000 0.218 64 A C 1.993 179.574 177.584 -0.006 0.000 1.169 64 A CA 1.098 53.138 52.037 0.005 0.000 0.635 64 A CB -0.441 18.573 19.000 0.022 0.000 0.810 64 A HN 0.215 nan 8.150 nan 0.000 0.445 65 I N -0.216 120.331 120.570 -0.039 0.000 2.179 65 I HA -0.220 3.950 4.170 0.000 0.000 0.242 65 I C 2.443 178.544 176.117 -0.026 0.000 1.088 65 I CA 1.294 62.559 61.300 -0.059 0.000 1.357 65 I CB -0.270 37.636 38.000 -0.157 0.000 1.051 65 I HN 0.277 nan 8.210 nan 0.000 0.409 66 E N 0.516 120.702 120.200 -0.023 0.000 2.077 66 E HA -0.252 4.098 4.350 0.000 0.000 0.193 66 E C 2.144 178.751 176.600 0.011 0.000 0.989 66 E CA 1.013 57.411 56.400 -0.003 0.000 0.800 66 E CB -0.504 29.193 29.700 -0.004 0.000 0.746 66 E HN 0.425 nan 8.360 nan 0.000 0.452 67 R N 0.319 120.824 120.500 0.009 0.000 2.103 67 R HA -0.171 4.169 4.340 0.000 0.000 0.242 67 R C 2.338 178.652 176.300 0.023 0.000 1.142 67 R CA 1.886 57.995 56.100 0.015 0.000 0.960 67 R CB -0.213 30.094 30.300 0.012 0.000 0.858 67 R HN 0.095 nan 8.270 nan 0.000 0.439 68 M N 1.115 120.729 119.600 0.023 0.000 2.117 68 M HA -0.115 4.365 4.480 0.000 0.000 0.262 68 M C 1.628 177.960 176.300 0.055 0.000 1.065 68 M CA 1.802 57.123 55.300 0.034 0.000 1.114 68 M CB 0.032 32.651 32.600 0.031 0.000 1.361 68 M HN 0.010 nan 8.290 nan 0.000 0.408 69 K N -0.072 120.361 120.400 0.055 0.000 2.097 69 K HA -0.159 4.161 4.320 0.000 0.000 0.206 69 K C 1.608 178.271 176.600 0.105 0.000 1.049 69 K CA 1.549 57.889 56.287 0.088 0.000 0.933 69 K CB -0.408 32.133 32.500 0.067 0.000 0.717 69 K HN 0.371 nan 8.250 nan 0.000 0.442 70 D N 0.284 120.724 120.400 0.065 0.000 2.092 70 D HA -0.139 4.501 4.640 0.000 0.000 0.193 70 D C 1.926 178.253 176.300 0.045 0.000 0.994 70 D CA 1.602 55.631 54.000 0.049 0.000 0.828 70 D CB -0.608 40.210 40.800 0.030 0.000 0.963 70 D HN 0.149 nan 8.370 nan 0.000 0.450 71 T N 1.220 115.801 114.554 0.045 0.000 2.708 71 T HA -0.084 4.266 4.350 0.000 0.000 0.266 71 T C 2.254 176.993 174.700 0.064 0.000 1.037 71 T CA 0.655 62.781 62.100 0.043 0.000 1.146 71 T CB -0.388 68.502 68.868 0.036 0.000 0.865 71 T HN 0.121 nan 8.240 nan 0.000 0.435 72 L N 0.536 121.819 121.223 0.101 0.000 2.042 72 L HA -0.108 4.232 4.340 0.000 0.000 0.210 72 L C 2.887 179.829 176.870 0.119 0.000 1.076 72 L CA 1.412 56.343 54.840 0.151 0.000 0.749 72 L CB -0.579 41.604 42.059 0.207 0.000 0.893 72 L HN 0.177 nan 8.230 nan 0.000 0.432 73 R N 0.469 120.999 120.500 0.050 0.000 2.070 73 R HA -0.211 4.129 4.340 0.000 0.000 0.233 73 R C 2.350 178.568 176.300 -0.136 0.000 1.137 73 R CA 1.829 57.768 56.100 -0.268 0.000 0.945 73 R CB -0.304 29.873 30.300 -0.205 0.000 0.845 73 R HN 0.193 nan 8.270 nan 0.000 0.430 74 I N 0.988 121.528 120.570 -0.050 0.000 2.315 74 I HA -0.196 3.974 4.170 0.000 0.000 0.248 74 I C 1.691 177.798 176.117 -0.017 0.000 1.117 74 I CA 1.719 62.998 61.300 -0.035 0.000 1.404 74 I CB -0.301 37.687 38.000 -0.020 0.000 1.071 74 I HN 0.202 nan 8.210 nan 0.000 0.419 75 T N -0.256 114.311 114.554 0.022 0.000 2.708 75 T HA -0.263 4.087 4.350 0.000 0.000 0.266 75 T C 1.752 176.475 174.700 0.038 0.000 1.037 75 T CA 2.053 64.178 62.100 0.041 0.000 1.146 75 T CB -0.681 68.240 68.868 0.087 0.000 0.865 75 T HN 0.475 nan 8.240 nan 0.000 0.435 76 Y N 1.977 122.240 120.300 -0.062 0.000 2.097 76 Y HA -0.126 4.424 4.550 0.000 0.000 0.282 76 Y C 2.006 177.850 175.900 -0.092 0.000 1.152 76 Y CA 1.238 59.289 58.100 -0.083 0.000 1.136 76 Y CB -0.631 37.739 38.460 -0.150 0.000 0.975 76 Y HN 0.132 nan 8.280 nan 0.000 0.498 77 L N -0.393 120.693 121.223 -0.229 0.000 2.201 77 L HA -0.157 4.183 4.340 0.000 0.000 0.212 77 L C 2.232 178.966 176.870 -0.227 0.000 1.105 77 L CA 1.763 56.437 54.840 -0.277 0.000 0.775 77 L CB -0.878 41.111 42.059 -0.118 0.000 0.913 77 L HN 0.409 nan 8.230 nan 0.000 0.440 78 T N -4.690 109.771 114.554 -0.155 0.000 3.081 78 T HA 0.074 4.424 4.350 0.000 0.000 0.250 78 T C 0.683 175.316 174.700 -0.113 0.000 1.100 78 T CA -0.090 61.945 62.100 -0.108 0.000 1.038 78 T CB 0.051 68.882 68.868 -0.061 0.000 0.962 78 T HN 0.372 nan 8.240 nan 0.000 0.516 79 E N 0.701 120.807 120.200 -0.158 0.000 2.791 79 E HA -0.144 4.206 4.350 0.000 0.000 0.271 79 E C -0.685 175.892 176.600 -0.038 0.000 1.044 79 E CA 0.448 56.777 56.400 -0.117 0.000 0.814 79 E CB -2.346 27.285 29.700 -0.115 0.000 1.400 79 E HN 0.539 nan 8.360 nan 0.000 0.423 80 T N 1.525 116.069 114.554 -0.017 0.000 2.930 80 T HA 0.107 4.457 4.350 0.000 0.000 0.306 80 T C 0.519 175.246 174.700 0.045 0.000 1.045 80 T CA 0.064 62.171 62.100 0.011 0.000 1.134 80 T CB 0.680 69.556 68.868 0.013 0.000 0.961 80 T HN 0.059 nan 8.240 nan 0.000 0.545 81 K N 2.815 123.241 120.400 0.042 0.000 2.218 81 K HA 0.397 4.717 4.320 0.000 0.000 0.276 81 K C -0.155 176.481 176.600 0.061 0.000 1.022 81 K CA -0.429 55.896 56.287 0.063 0.000 0.946 81 K CB 1.072 33.596 32.500 0.040 0.000 1.000 81 K HN 0.498 nan 8.250 nan 0.000 0.468 82 I N 2.189 122.810 120.570 0.085 0.000 2.396 82 I HA -0.047 4.123 4.170 0.000 0.000 0.292 82 I C 1.227 177.332 176.117 -0.019 0.000 0.999 82 I CA -0.133 61.194 61.300 0.045 0.000 1.310 82 I CB 1.146 39.201 38.000 0.091 0.000 1.404 82 I HN 0.760 nan 8.210 nan 0.000 0.496 83 D N 5.173 125.555 120.400 -0.030 0.000 2.178 83 D HA 0.061 4.701 4.640 0.000 0.000 0.217 83 D C 0.246 176.503 176.300 -0.073 0.000 0.992 83 D CA 1.434 55.408 54.000 -0.044 0.000 0.895 83 D CB 0.503 41.284 40.800 -0.032 0.000 1.031 83 D HN 0.393 nan 8.370 nan 0.000 0.453 84 K N -0.435 119.920 120.400 -0.076 0.000 2.385 84 K HA 0.590 4.910 4.320 0.000 0.000 0.248 84 K C -0.922 175.601 176.600 -0.128 0.000 0.955 84 K CA -0.648 55.582 56.287 -0.096 0.000 0.816 84 K CB 2.800 35.253 32.500 -0.078 0.000 1.250 84 K HN 0.012 nan 8.250 nan 0.000 0.434 85 L N 1.305 122.428 121.223 -0.168 0.000 2.365 85 L HA 0.476 4.816 4.340 0.000 0.000 0.273 85 L C -0.836 175.915 176.870 -0.199 0.000 1.000 85 L CA -1.057 53.641 54.840 -0.237 0.000 0.819 85 L CB 1.932 43.715 42.059 -0.459 0.000 1.284 85 L HN 0.693 nan 8.230 nan 0.000 0.418 86 c N 5.424 123.891 118.600 -0.222 0.000 2.239 86 c HA 0.739 5.309 4.570 0.000 0.000 0.325 86 c C 0.089 173.982 174.090 -0.328 0.000 1.231 86 c CA -0.462 55.720 56.329 -0.245 0.000 1.652 86 c CB -0.285 42.052 42.510 -0.288 0.000 2.284 86 c HN 0.597 nan 8.230 nan 0.000 0.499 87 V N 4.306 124.083 119.914 -0.227 0.000 3.001 87 V HA 0.714 4.834 4.120 0.000 0.000 0.314 87 V C -0.835 175.208 176.094 -0.084 0.000 1.099 87 V CA -0.878 61.332 62.300 -0.151 0.000 0.989 87 V CB 1.741 33.587 31.823 0.039 0.000 1.040 87 V HN 0.881 nan 8.190 nan 0.000 0.434 88 W N 3.484 124.826 121.300 0.070 0.000 2.331 88 W HA 0.368 5.028 4.660 0.000 0.000 0.306 88 W C 0.410 176.996 176.519 0.111 0.000 1.162 88 W CA -0.210 57.180 57.345 0.074 0.000 1.232 88 W CB 1.432 30.921 29.460 0.049 0.000 1.235 88 W HN 1.017 nan 8.180 nan 0.000 0.479 89 N N 0.854 119.746 118.700 0.319 0.000 2.295 89 N HA -0.109 4.632 4.740 0.000 0.000 0.221 89 N C 0.148 175.769 175.510 0.184 0.000 1.129 89 N CA -0.133 53.062 53.050 0.242 0.000 0.836 89 N CB -0.667 37.944 38.487 0.206 0.000 1.040 89 N HN 0.504 nan 8.380 nan 0.000 0.494 90 N N -0.632 118.180 118.700 0.188 0.000 2.273 90 N HA 0.103 4.843 4.740 0.000 0.000 0.231 90 N C -0.585 174.970 175.510 0.076 0.000 1.134 90 N CA -0.555 52.560 53.050 0.109 0.000 0.856 90 N CB 0.362 38.899 38.487 0.084 0.000 1.068 90 N HN -0.106 nan 8.380 nan 0.000 0.510 91 K N 0.117 120.582 120.400 0.108 0.000 2.482 91 K HA 0.403 4.723 4.320 0.000 0.000 0.257 91 K C -1.172 175.477 176.600 0.081 0.000 0.969 91 K CA -0.517 55.817 56.287 0.079 0.000 0.842 91 K CB 2.120 34.673 32.500 0.089 0.000 1.359 91 K HN -0.081 nan 8.250 nan 0.000 0.441 92 T N 3.239 117.822 114.554 0.049 0.000 2.890 92 T HA 0.396 4.746 4.350 0.000 0.000 0.295 92 T C -2.391 172.316 174.700 0.012 0.000 0.993 92 T CA -1.183 60.933 62.100 0.027 0.000 0.979 92 T CB 1.635 70.510 68.868 0.012 0.000 0.967 92 T HN 0.349 nan 8.240 nan 0.000 0.441 93 P HA 0.293 nan 4.420 nan 0.000 0.276 93 P C -0.162 177.183 177.300 0.076 0.000 1.252 93 P CA -0.721 62.372 63.100 -0.011 0.000 0.802 93 P CB 0.628 32.281 31.700 -0.080 0.000 1.035 94 N N -0.418 118.349 118.700 0.112 0.000 2.294 94 N HA 0.051 4.791 4.740 0.000 0.000 0.248 94 N C 0.162 175.883 175.510 0.351 0.000 1.242 94 N CA 0.352 53.569 53.050 0.280 0.000 0.848 94 N CB 0.161 38.896 38.487 0.413 0.000 1.084 94 N HN 0.339 nan 8.380 nan 0.000 0.457 95 S N 2.003 117.910 115.700 0.346 0.000 2.462 95 S HA 0.348 4.818 4.470 0.000 0.000 0.294 95 S C -0.101 174.699 174.600 0.334 0.000 1.144 95 S CA -0.836 57.575 58.200 0.353 0.000 1.088 95 S CB 0.370 63.803 63.200 0.388 0.000 1.009 95 S HN 0.318 nan 8.310 nan 0.000 0.484 96 I N 4.676 125.377 120.570 0.218 0.000 2.533 96 I HA 0.195 4.365 4.170 0.000 0.000 0.284 96 I C 1.142 177.273 176.117 0.022 0.000 1.109 96 I CA -0.167 61.161 61.300 0.046 0.000 1.412 96 I CB 1.138 39.150 38.000 0.021 0.000 1.396 96 I HN 0.870 nan 8.210 nan 0.000 0.543 97 A N 5.463 128.087 122.820 -0.327 0.000 2.035 97 A HA 0.708 5.028 4.320 0.000 0.000 0.208 97 A C 0.790 178.169 177.584 -0.341 0.000 1.206 97 A CA 0.677 52.354 52.037 -0.599 0.000 0.773 97 A CB 0.305 18.388 19.000 -1.529 0.000 0.878 97 A HN 0.740 nan 8.150 nan 0.000 0.469 98 A N -0.996 121.653 122.820 -0.285 0.000 2.604 98 A HA 0.679 4.999 4.320 0.000 0.000 0.295 98 A C -1.323 176.174 177.584 -0.144 0.000 1.067 98 A CA -0.253 51.674 52.037 -0.183 0.000 0.683 98 A CB 0.713 19.601 19.000 -0.187 0.000 1.281 98 A HN 0.708 nan 8.150 nan 0.000 0.407 99 I N 1.044 121.559 120.570 -0.091 0.000 2.647 99 I HA 0.731 4.901 4.170 0.000 0.000 0.295 99 I C -0.257 175.829 176.117 -0.052 0.000 1.078 99 I CA -0.254 61.003 61.300 -0.072 0.000 1.048 99 I CB 2.233 40.214 38.000 -0.033 0.000 1.239 99 I HN 0.946 nan 8.210 nan 0.000 0.421 100 S N 6.499 122.169 115.700 -0.051 0.000 2.568 100 S HA 0.878 5.348 4.470 0.000 0.000 0.293 100 S C -0.903 173.683 174.600 -0.023 0.000 1.089 100 S CA -0.803 57.376 58.200 -0.035 0.000 0.945 100 S CB 2.127 65.302 63.200 -0.041 0.000 1.077 100 S HN 0.599 nan 8.310 nan 0.000 0.485 101 M N 1.664 121.256 119.600 -0.013 0.000 2.484 101 M HA 0.584 5.064 4.480 0.000 0.000 0.289 101 M C -1.221 175.076 176.300 -0.006 0.000 1.206 101 M CA -0.342 54.956 55.300 -0.004 0.000 0.892 101 M CB 2.814 35.419 32.600 0.009 0.000 1.712 101 M HN 0.935 nan 8.290 nan 0.000 0.462 102 K N 0.633 121.030 120.400 -0.005 0.000 2.532 102 K HA 0.691 5.011 4.320 0.000 0.000 0.265 102 K C -1.607 174.992 176.600 -0.003 0.000 0.948 102 K CA -0.959 55.325 56.287 -0.005 0.000 0.842 102 K CB 1.819 34.314 32.500 -0.009 0.000 1.392 102 K HN 0.821 nan 8.250 nan 0.000 0.436 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667