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 1bsb_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADVNYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.029 176.094 -0.108 0.000 1.182 3 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 3 V CB 0.000 31.725 31.823 -0.163 0.000 1.184 4 I N 3.882 124.377 120.570 -0.124 0.000 2.287 4 I HA 0.495 4.665 4.170 0.000 0.000 0.290 4 I C 0.269 176.357 176.117 -0.047 0.000 1.069 4 I CA -0.124 61.123 61.300 -0.087 0.000 1.237 4 I CB 1.015 38.929 38.000 -0.143 0.000 1.418 4 I HN 0.870 nan 8.210 nan 0.000 0.481 5 N N 3.665 122.336 118.700 -0.048 0.000 2.307 5 N HA 0.030 4.770 4.740 0.000 0.000 0.248 5 N C -0.130 175.333 175.510 -0.079 0.000 1.322 5 N CA -0.407 52.624 53.050 -0.032 0.000 0.861 5 N CB 0.320 38.745 38.487 -0.104 0.000 1.303 5 N HN 0.476 nan 8.380 nan 0.000 0.498 6 T N -3.230 111.283 114.554 -0.069 0.000 2.943 6 T HA 0.475 4.825 4.350 0.000 0.000 0.284 6 T C 0.990 175.639 174.700 -0.085 0.000 1.015 6 T CA -0.595 61.443 62.100 -0.103 0.000 1.042 6 T CB 0.720 69.581 68.868 -0.011 0.000 1.055 6 T HN -0.148 nan 8.240 nan 0.000 0.500 7 F N 0.983 120.957 119.950 0.041 0.000 2.043 7 F HA -0.111 4.416 4.527 0.000 0.000 0.297 7 F C 2.417 178.243 175.800 0.043 0.000 1.121 7 F CA 1.881 59.907 58.000 0.042 0.000 1.199 7 F CB -0.644 38.376 39.000 0.033 0.000 0.968 7 F HN 0.603 nan 8.300 nan 0.000 0.478 8 D N -0.267 120.265 120.400 0.220 0.000 2.097 8 D HA -0.119 4.521 4.640 0.000 0.000 0.195 8 D C 2.530 178.893 176.300 0.106 0.000 0.989 8 D CA 1.539 55.621 54.000 0.137 0.000 0.827 8 D CB -1.046 39.816 40.800 0.103 0.000 0.966 8 D HN 0.354 nan 8.370 nan 0.000 0.456 9 G N 1.006 109.856 108.800 0.084 0.000 2.491 9 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 9 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 9 G C 1.872 176.831 174.900 0.099 0.000 1.180 9 G CA 1.081 46.227 45.100 0.076 0.000 0.774 9 G HN 0.252 nan 8.290 nan 0.000 0.562 10 V N 1.300 121.255 119.914 0.069 0.000 2.453 10 V HA 0.006 4.127 4.120 0.000 0.000 0.247 10 V C 3.269 179.412 176.094 0.082 0.000 1.048 10 V CA 1.720 64.048 62.300 0.047 0.000 1.049 10 V CB -0.661 31.147 31.823 -0.025 0.000 0.672 10 V HN 0.487 nan 8.190 nan 0.000 0.457 11 A N 0.044 122.931 122.820 0.111 0.000 1.902 11 A HA -0.250 4.070 4.320 0.000 0.000 0.217 11 A C 1.995 179.633 177.584 0.090 0.000 1.181 11 A CA 2.074 54.182 52.037 0.118 0.000 0.623 11 A CB -0.566 18.520 19.000 0.144 0.000 0.818 11 A HN 0.515 nan 8.150 nan 0.000 0.443 12 D N -1.878 118.574 120.400 0.087 0.000 2.117 12 D HA -0.120 4.520 4.640 0.000 0.000 0.198 12 D C 1.665 177.984 176.300 0.032 0.000 0.982 12 D CA 1.254 55.282 54.000 0.047 0.000 0.828 12 D CB -0.416 40.417 40.800 0.056 0.000 0.967 12 D HN 0.567 nan 8.370 nan 0.000 0.464 13 Y N 1.303 121.601 120.300 -0.003 0.000 2.097 13 Y HA -0.180 4.370 4.550 0.000 0.000 0.282 13 Y C 2.264 178.147 175.900 -0.028 0.000 1.152 13 Y CA 1.392 59.509 58.100 0.029 0.000 1.136 13 Y CB -0.404 38.031 38.460 -0.042 0.000 0.975 13 Y HN -0.093 nan 8.280 nan 0.000 0.498 14 L N -0.293 120.968 121.223 0.064 0.000 2.083 14 L HA -0.270 4.070 4.340 0.000 0.000 0.209 14 L C 2.506 179.118 176.870 -0.431 0.000 1.083 14 L CA 1.643 56.417 54.840 -0.110 0.000 0.752 14 L CB -0.519 41.528 42.059 -0.020 0.000 0.899 14 L HN 0.290 nan 8.230 nan 0.000 0.433 15 Q N -1.191 118.445 119.800 -0.274 0.000 2.172 15 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 15 Q C 2.064 177.694 176.000 -0.616 0.000 0.964 15 Q CA 1.677 57.264 55.803 -0.360 0.000 0.855 15 Q CB 0.063 28.747 28.738 -0.091 0.000 0.918 15 Q HN 0.493 nan 8.270 nan 0.000 0.444 16 T N -0.410 113.803 114.554 -0.568 0.000 2.671 16 T HA -0.109 4.241 4.350 0.000 0.000 0.250 16 T C 1.327 175.410 174.700 -1.028 0.000 1.068 16 T CA 1.087 62.776 62.100 -0.685 0.000 1.177 16 T CB -0.441 68.108 68.868 -0.531 0.000 0.876 16 T HN 0.258 nan 8.240 nan 0.000 0.405 17 Y N 0.848 120.653 120.300 -0.825 0.000 2.439 17 Y HA -0.023 4.528 4.550 0.000 0.000 0.292 17 Y C 0.998 176.532 175.900 -0.608 0.000 1.130 17 Y CA 0.747 58.425 58.100 -0.703 0.000 1.254 17 Y CB -0.263 37.757 38.460 -0.732 0.000 1.000 17 Y HN 0.374 nan 8.280 nan 0.000 0.554 18 H N -1.788 117.030 119.070 -0.419 0.000 2.862 18 H HA -0.118 4.438 4.556 0.000 0.000 0.290 18 H C 0.182 175.534 175.328 0.041 0.000 1.211 18 H CA 0.970 56.684 56.048 -0.557 0.000 1.140 18 H CB -2.031 27.525 29.762 -0.344 0.000 1.341 18 H HN 0.407 nan 8.280 nan 0.000 0.392 19 K N -0.176 120.321 120.400 0.161 0.000 2.607 19 K HA 0.707 5.027 4.320 0.000 0.000 0.287 19 K C -0.503 176.215 176.600 0.197 0.000 0.996 19 K CA -0.268 56.161 56.287 0.237 0.000 0.876 19 K CB 1.329 33.963 32.500 0.225 0.000 1.496 19 K HN 0.082 nan 8.250 nan 0.000 0.415 20 L N 1.937 123.212 121.223 0.085 0.000 2.439 20 L HA 0.479 4.819 4.340 0.000 0.000 0.261 20 L C -1.872 174.945 176.870 -0.088 0.000 1.153 20 L CA -1.808 52.970 54.840 -0.103 0.000 0.808 20 L CB 1.643 43.572 42.059 -0.217 0.000 1.126 20 L HN 0.629 nan 8.230 nan 0.000 0.460 21 P HA 0.095 nan 4.420 nan 0.000 0.274 21 P C -0.384 176.862 177.300 -0.090 0.000 1.246 21 P CA -0.377 62.383 63.100 -0.567 0.000 0.795 21 P CB 0.532 31.728 31.700 -0.841 0.000 1.006 22 D N 0.106 120.430 120.400 -0.127 0.000 2.271 22 D HA -0.157 4.483 4.640 0.000 0.000 0.207 22 D C 1.219 177.482 176.300 -0.062 0.000 0.983 22 D CA 1.079 55.046 54.000 -0.056 0.000 0.878 22 D CB -0.494 40.263 40.800 -0.071 0.000 0.920 22 D HN 0.476 nan 8.370 nan 0.000 0.479 23 N N -0.297 118.330 118.700 -0.122 0.000 2.434 23 N HA -0.133 4.607 4.740 0.000 0.000 0.196 23 N C -0.342 174.950 175.510 -0.362 0.000 1.183 23 N CA 0.024 52.932 53.050 -0.237 0.000 0.849 23 N CB -0.161 38.139 38.487 -0.310 0.000 0.992 23 N HN 0.164 nan 8.380 nan 0.000 0.460 24 Y N 1.186 121.429 120.300 -0.095 0.000 2.419 24 Y HA 0.582 5.132 4.550 0.000 0.000 0.328 24 Y C 0.680 176.548 175.900 -0.054 0.000 1.162 24 Y CA -1.022 57.034 58.100 -0.074 0.000 1.174 24 Y CB 1.467 39.894 38.460 -0.055 0.000 1.228 24 Y HN -0.016 nan 8.280 nan 0.000 0.473 25 I N -1.434 119.192 120.570 0.094 0.000 2.841 25 I HA 0.546 4.716 4.170 0.000 0.000 0.298 25 I C -0.377 175.766 176.117 0.044 0.000 1.304 25 I CA -1.138 60.187 61.300 0.042 0.000 1.019 25 I CB 2.123 40.112 38.000 -0.019 0.000 1.282 25 I HN 0.573 nan 8.210 nan 0.000 0.432 26 T N 0.439 115.030 114.554 0.060 0.000 2.726 26 T HA 0.335 4.685 4.350 0.000 0.000 0.294 26 T C 0.802 175.536 174.700 0.056 0.000 1.013 26 T CA -0.331 61.812 62.100 0.072 0.000 0.996 26 T CB 1.223 70.143 68.868 0.087 0.000 1.016 26 T HN 0.818 nan 8.240 nan 0.000 0.529 27 K N 0.348 120.806 120.400 0.097 0.000 2.097 27 K HA -0.113 4.207 4.320 0.000 0.000 0.206 27 K C 2.794 179.528 176.600 0.224 0.000 1.049 27 K CA 1.639 58.036 56.287 0.183 0.000 0.933 27 K CB -0.349 32.312 32.500 0.269 0.000 0.717 27 K HN 0.773 nan 8.250 nan 0.000 0.442 28 S N 1.135 116.925 115.700 0.150 0.000 2.383 28 S HA -0.134 4.336 4.470 0.000 0.000 0.227 28 S C 1.775 176.446 174.600 0.118 0.000 1.026 28 S CA 0.886 59.164 58.200 0.130 0.000 0.981 28 S CB -0.230 63.025 63.200 0.091 0.000 0.818 28 S HN 0.301 nan 8.310 nan 0.000 0.472 29 E N 2.167 122.424 120.200 0.094 0.000 2.077 29 E HA -0.053 4.298 4.350 0.000 0.000 0.193 29 E C 2.494 179.148 176.600 0.090 0.000 0.989 29 E CA 0.995 57.440 56.400 0.075 0.000 0.800 29 E CB -0.503 29.227 29.700 0.051 0.000 0.746 29 E HN 0.682 nan 8.360 nan 0.000 0.452 30 A N 1.680 124.559 122.820 0.099 0.000 1.865 30 A HA -0.307 4.013 4.320 0.000 0.000 0.217 30 A C 2.142 179.908 177.584 0.303 0.000 1.191 30 A CA 1.800 53.917 52.037 0.132 0.000 0.623 30 A CB -0.657 18.313 19.000 -0.050 0.000 0.826 30 A HN 0.184 nan 8.150 nan 0.000 0.444 31 Q N -0.864 119.152 119.800 0.360 0.000 2.096 31 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 31 Q C 2.435 178.516 176.000 0.136 0.000 0.982 31 Q CA 1.615 57.566 55.803 0.247 0.000 0.850 31 Q CB -0.419 28.425 28.738 0.176 0.000 0.901 31 Q HN 0.709 nan 8.270 nan 0.000 0.422 32 A N 0.621 123.507 122.820 0.111 0.000 1.908 32 A HA -0.166 4.154 4.320 0.000 0.000 0.218 32 A C 1.939 179.565 177.584 0.070 0.000 1.181 32 A CA 1.169 53.249 52.037 0.073 0.000 0.627 32 A CB -0.674 18.364 19.000 0.063 0.000 0.818 32 A HN 0.348 nan 8.150 nan 0.000 0.445 33 L N -1.392 119.882 121.223 0.085 0.000 2.549 33 L HA 0.071 4.411 4.340 0.000 0.000 0.229 33 L C 1.632 178.552 176.870 0.084 0.000 1.158 33 L CA 0.679 55.563 54.840 0.073 0.000 0.842 33 L CB -0.181 41.920 42.059 0.069 0.000 0.952 33 L HN 0.667 nan 8.230 nan 0.000 0.452 34 G N -1.799 107.062 108.800 0.101 0.000 2.154 34 G HA2 -0.268 3.692 3.960 0.000 0.000 0.186 34 G HA3 -0.268 3.692 3.960 0.000 0.000 0.186 34 G C -0.243 174.730 174.900 0.122 0.000 1.000 34 G CA -0.407 44.742 45.100 0.081 0.000 0.664 34 G HN 0.254 nan 8.290 nan 0.000 0.513 35 W N 1.805 123.098 121.300 -0.011 0.000 2.308 35 W HA 0.534 5.194 4.660 0.000 0.000 0.324 35 W C -0.288 176.224 176.519 -0.011 0.000 1.387 35 W CA -0.626 56.708 57.345 -0.019 0.000 1.250 35 W CB 0.868 30.313 29.460 -0.024 0.000 1.257 35 W HN 0.289 nan 8.180 nan 0.000 0.554 36 V N 9.441 129.063 119.914 -0.486 0.000 2.325 36 V HA 0.301 4.422 4.120 0.000 0.000 0.280 36 V C 1.112 176.802 176.094 -0.673 0.000 1.016 36 V CA -0.118 61.855 62.300 -0.545 0.000 0.818 36 V CB 0.312 32.002 31.823 -0.222 0.000 1.019 36 V HN 0.867 nan 8.190 nan 0.000 0.434 37 A N 3.595 125.816 122.820 -0.999 0.000 1.927 37 A HA -0.159 4.161 4.320 0.000 0.000 0.220 37 A C 2.233 179.828 177.584 0.019 0.000 1.185 37 A CA 2.598 54.339 52.037 -0.493 0.000 0.639 37 A CB -0.318 18.478 19.000 -0.340 0.000 0.820 37 A HN 0.685 nan 8.150 nan 0.000 0.451 38 S N -0.839 114.859 115.700 -0.003 0.000 2.515 38 S HA -0.030 4.440 4.470 0.000 0.000 0.231 38 S C 1.484 176.218 174.600 0.224 0.000 0.987 38 S CA 1.224 59.533 58.200 0.182 0.000 0.936 38 S CB -0.088 63.152 63.200 0.066 0.000 0.766 38 S HN 0.664 nan 8.310 nan 0.000 0.528 39 K N 0.237 120.639 120.400 0.003 0.000 2.358 39 K HA 0.228 4.548 4.320 0.000 0.000 0.200 39 K C 0.971 177.331 176.600 -0.400 0.000 1.030 39 K CA 0.254 56.487 56.287 -0.089 0.000 1.097 39 K CB 0.524 32.983 32.500 -0.068 0.000 0.862 39 K HN 0.256 nan 8.250 nan 0.000 0.534 40 G N 3.835 112.232 108.800 -0.672 0.000 2.390 40 G HA2 -0.279 3.681 3.960 0.000 0.000 0.299 40 G HA3 -0.279 3.681 3.960 0.000 0.000 0.299 40 G C 0.195 174.937 174.900 -0.262 0.000 1.002 40 G CA 0.835 45.435 45.100 -0.832 0.000 0.979 40 G HN 0.540 nan 8.290 nan 0.000 0.513 41 N N -0.514 118.178 118.700 -0.013 0.000 2.251 41 N HA 0.168 4.908 4.740 0.000 0.000 0.217 41 N C 1.698 177.304 175.510 0.160 0.000 1.124 41 N CA 0.195 53.279 53.050 0.057 0.000 0.843 41 N CB 0.121 38.631 38.487 0.038 0.000 1.024 41 N HN 0.415 nan 8.380 nan 0.000 0.501 42 L N 1.052 122.404 121.223 0.215 0.000 2.043 42 L HA -0.081 4.259 4.340 0.000 0.000 0.212 42 L C 2.213 179.111 176.870 0.047 0.000 1.075 42 L CA 2.047 56.905 54.840 0.030 0.000 0.752 42 L CB -0.859 40.960 42.059 -0.401 0.000 0.891 42 L HN 0.290 nan 8.230 nan 0.000 0.432 43 A N -1.263 121.621 122.820 0.106 0.000 2.015 43 A HA -0.170 4.150 4.320 0.000 0.000 0.219 43 A C 1.924 179.523 177.584 0.026 0.000 1.163 43 A CA 1.681 53.757 52.037 0.065 0.000 0.646 43 A CB -0.632 18.386 19.000 0.030 0.000 0.806 43 A HN 0.579 nan 8.150 nan 0.000 0.448 44 D N -0.428 119.992 120.400 0.032 0.000 2.162 44 D HA -0.079 4.561 4.640 0.000 0.000 0.203 44 D C 2.100 178.417 176.300 0.027 0.000 0.967 44 D CA 1.832 55.845 54.000 0.022 0.000 0.840 44 D CB -0.220 40.593 40.800 0.022 0.000 0.972 44 D HN 0.488 nan 8.370 nan 0.000 0.482 45 V N -1.860 118.082 119.914 0.046 0.000 3.354 45 V HA 0.489 4.609 4.120 0.000 0.000 0.258 45 V C 0.847 176.958 176.094 0.027 0.000 1.159 45 V CA 0.722 63.051 62.300 0.047 0.000 1.125 45 V CB 0.094 31.970 31.823 0.087 0.000 0.774 45 V HN 0.061 nan 8.190 nan 0.000 0.464 46 A N 1.230 124.054 122.820 0.008 0.000 3.370 46 A HA 0.720 5.040 4.320 0.000 0.000 0.295 46 A C -2.848 174.719 177.584 -0.029 0.000 1.030 46 A CA -1.223 50.802 52.037 -0.020 0.000 0.883 46 A CB -0.023 18.950 19.000 -0.045 0.000 1.191 46 A HN 0.394 nan 8.150 nan 0.000 0.507 47 P HA 0.224 nan 4.420 nan 0.000 0.262 47 P C 1.190 178.463 177.300 -0.044 0.000 1.182 47 P CA 2.155 65.239 63.100 -0.026 0.000 0.761 47 P CB 0.600 32.287 31.700 -0.023 0.000 0.795 48 G N 1.319 110.088 108.800 -0.051 0.000 2.153 48 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 48 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 48 G C 0.154 174.987 174.900 -0.111 0.000 0.994 48 G CA 0.023 45.077 45.100 -0.078 0.000 0.698 48 G HN 0.530 nan 8.290 nan 0.000 0.521 49 K N -0.013 120.328 120.400 -0.099 0.000 2.139 49 K HA 0.752 5.073 4.320 0.000 0.000 0.243 49 K C -0.232 176.248 176.600 -0.201 0.000 0.983 49 K CA -0.456 55.727 56.287 -0.175 0.000 0.890 49 K CB 1.857 34.266 32.500 -0.152 0.000 1.090 49 K HN 0.118 nan 8.250 nan 0.000 0.445 50 S N 0.885 116.365 115.700 -0.367 0.000 2.570 50 S HA 0.468 4.938 4.470 0.000 0.000 0.286 50 S C -0.267 174.147 174.600 -0.310 0.000 1.099 50 S CA -0.818 57.133 58.200 -0.416 0.000 0.913 50 S CB 1.183 64.031 63.200 -0.586 0.000 1.085 50 S HN 0.325 nan 8.310 nan 0.000 0.480 51 I N 2.680 123.067 120.570 -0.306 0.000 2.471 51 I HA 0.516 4.686 4.170 0.000 0.000 0.286 51 I C 0.891 177.096 176.117 0.147 0.000 1.079 51 I CA 0.557 61.758 61.300 -0.166 0.000 1.398 51 I CB -0.003 37.805 38.000 -0.320 0.000 1.403 51 I HN 0.813 nan 8.210 nan 0.000 0.530 52 G N 2.679 111.614 108.800 0.224 0.000 2.632 52 G HA2 0.515 4.475 3.960 0.000 0.000 0.292 52 G HA3 0.515 4.475 3.960 0.000 0.000 0.292 52 G C 0.044 175.051 174.900 0.178 0.000 1.465 52 G CA 0.118 45.361 45.100 0.238 0.000 0.824 52 G HN 0.902 nan 8.290 nan 0.000 0.509 53 G N -0.377 108.541 108.800 0.196 0.000 2.213 53 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 53 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 53 G C 0.036 175.025 174.900 0.147 0.000 0.992 53 G CA 0.393 45.619 45.100 0.211 0.000 0.632 53 G HN 0.813 nan 8.290 nan 0.000 0.511 54 D N 1.042 121.525 120.400 0.138 0.000 2.362 54 D HA 0.330 4.970 4.640 0.000 0.000 0.242 54 D C 0.971 177.331 176.300 0.099 0.000 1.132 54 D CA -0.032 54.038 54.000 0.117 0.000 0.907 54 D CB 0.941 41.822 40.800 0.135 0.000 1.195 54 D HN 0.053 nan 8.370 nan 0.000 0.429 55 I N 1.486 122.101 120.570 0.076 0.000 2.529 55 I HA 0.064 4.234 4.170 0.000 0.000 0.284 55 I C 0.166 176.364 176.117 0.136 0.000 1.082 55 I CA -0.107 61.231 61.300 0.063 0.000 1.406 55 I CB -0.040 37.975 38.000 0.025 0.000 1.405 55 I HN 0.238 nan 8.210 nan 0.000 0.548 56 F N 5.618 125.571 119.950 0.004 0.000 2.426 56 F HA 0.231 4.758 4.527 0.000 0.000 0.348 56 F C 1.359 177.148 175.800 -0.018 0.000 1.124 56 F CA -0.442 57.555 58.000 -0.006 0.000 1.008 56 F CB 1.545 40.561 39.000 0.027 0.000 1.139 56 F HN 0.594 nan 8.300 nan 0.000 0.452 57 S N 3.781 119.142 115.700 -0.564 0.000 2.383 57 S HA -0.166 4.304 4.470 0.000 0.000 0.227 57 S C 1.034 175.320 174.600 -0.523 0.000 1.026 57 S CA 1.338 59.284 58.200 -0.423 0.000 0.981 57 S CB -0.570 62.428 63.200 -0.337 0.000 0.818 57 S HN 0.959 nan 8.310 nan 0.000 0.472 58 N N 1.129 119.211 118.700 -1.030 0.000 2.816 58 N HA -0.187 4.553 4.740 0.000 0.000 0.247 58 N C 0.514 175.848 175.510 -0.294 0.000 1.100 58 N CA 1.016 53.782 53.050 -0.472 0.000 0.687 58 N CB -1.789 36.563 38.487 -0.225 0.000 1.003 58 N HN 0.832 nan 8.380 nan 0.000 0.554 59 R N -1.204 119.090 120.500 -0.342 0.000 2.127 59 R HA -0.021 4.319 4.340 0.000 0.000 0.238 59 R C 1.750 177.979 176.300 -0.119 0.000 1.134 59 R CA 2.034 58.017 56.100 -0.194 0.000 0.975 59 R CB -0.839 29.356 30.300 -0.175 0.000 0.865 59 R HN 0.423 nan 8.270 nan 0.000 0.447 60 E N 1.019 121.162 120.200 -0.096 0.000 2.502 60 E HA 0.183 4.533 4.350 0.000 0.000 0.194 60 E C 1.469 178.043 176.600 -0.044 0.000 1.062 60 E CA 0.452 56.829 56.400 -0.038 0.000 0.867 60 E CB -0.737 28.971 29.700 0.013 0.000 0.888 60 E HN 0.622 nan 8.360 nan 0.000 0.510 61 G N -1.026 107.725 108.800 -0.082 0.000 2.180 61 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 61 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 61 G C 1.473 176.308 174.900 -0.109 0.000 0.989 61 G CA 1.478 46.526 45.100 -0.087 0.000 0.692 61 G HN 1.387 nan 8.290 nan 0.000 0.526 62 K N -0.869 119.469 120.400 -0.104 0.000 2.280 62 K HA 0.487 4.807 4.320 0.000 0.000 0.202 62 K C 1.145 177.556 176.600 -0.315 0.000 1.047 62 K CA 1.559 57.789 56.287 -0.095 0.000 0.942 62 K CB -0.075 32.480 32.500 0.092 0.000 0.739 62 K HN 0.689 nan 8.250 nan 0.000 0.457 63 L N 1.136 122.043 121.223 -0.526 0.000 2.329 63 L HA 0.340 4.680 4.340 0.000 0.000 0.279 63 L C -2.309 174.315 176.870 -0.409 0.000 1.014 63 L CA -2.692 51.641 54.840 -0.844 0.000 0.814 63 L CB 2.118 43.176 42.059 -1.669 0.000 1.257 63 L HN 0.030 nan 8.230 nan 0.000 0.424 64 P HA -0.030 nan 4.420 nan 0.000 0.260 64 P C -0.255 177.189 177.300 0.240 0.000 1.172 64 P CA 0.122 63.254 63.100 0.052 0.000 0.760 64 P CB 0.495 32.281 31.700 0.144 0.000 0.773 65 G N 2.518 111.403 108.800 0.141 0.000 2.434 65 G HA2 0.616 4.576 3.960 0.000 0.000 0.330 65 G HA3 0.616 4.576 3.960 0.000 0.000 0.330 65 G C -0.918 174.029 174.900 0.078 0.000 1.155 65 G CA -0.483 44.698 45.100 0.135 0.000 0.917 65 G HN 0.600 nan 8.290 nan 0.000 0.493 66 K N -0.075 120.350 120.400 0.041 0.000 2.622 66 K HA 0.332 4.652 4.320 0.000 0.000 0.273 66 K C -0.821 175.766 176.600 -0.021 0.000 0.957 66 K CA -0.610 55.678 56.287 0.002 0.000 0.861 66 K CB 1.719 34.211 32.500 -0.014 0.000 1.405 66 K HN 0.552 nan 8.250 nan 0.000 0.406 67 S N 0.741 116.427 115.700 -0.023 0.000 2.549 67 S HA 0.390 4.860 4.470 0.000 0.000 0.283 67 S C 1.028 175.598 174.600 -0.051 0.000 1.320 67 S CA 1.767 59.949 58.200 -0.030 0.000 1.058 67 S CB 0.447 63.634 63.200 -0.022 0.000 0.882 67 S HN 0.939 nan 8.310 nan 0.000 0.498 68 G N 3.441 112.207 108.800 -0.056 0.000 2.184 68 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 68 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 68 G C 0.128 174.955 174.900 -0.122 0.000 0.975 68 G CA 0.508 45.563 45.100 -0.076 0.000 0.642 68 G HN 0.788 nan 8.290 nan 0.000 0.536 69 R N 0.907 121.326 120.500 -0.134 0.000 2.221 69 R HA 0.546 4.887 4.340 0.000 0.000 0.327 69 R C -0.689 175.477 176.300 -0.225 0.000 1.033 69 R CA 0.063 56.021 56.100 -0.236 0.000 0.887 69 R CB 0.560 30.707 30.300 -0.255 0.000 1.057 69 R HN 0.089 nan 8.270 nan 0.000 0.455 70 T N 4.203 118.571 114.554 -0.310 0.000 2.855 70 T HA 0.365 4.715 4.350 0.000 0.000 0.281 70 T C -1.174 173.321 174.700 -0.343 0.000 1.007 70 T CA -0.283 61.686 62.100 -0.218 0.000 1.009 70 T CB 0.684 69.445 68.868 -0.178 0.000 0.983 70 T HN 0.500 nan 8.240 nan 0.000 0.455 71 W N 1.581 122.804 121.300 -0.128 0.000 2.639 71 W HA 0.701 5.361 4.660 0.000 0.000 0.347 71 W C 0.441 176.827 176.519 -0.222 0.000 1.067 71 W CA -0.850 56.400 57.345 -0.158 0.000 1.218 71 W CB 1.276 30.724 29.460 -0.020 0.000 1.393 71 W HN 0.375 nan 8.180 nan 0.000 0.557 72 R N 1.067 121.413 120.500 -0.256 0.000 2.888 72 R HA 0.541 4.882 4.340 0.000 0.000 0.266 72 R C -0.913 175.180 176.300 -0.346 0.000 1.020 72 R CA -1.123 54.695 56.100 -0.470 0.000 0.963 72 R CB 2.445 32.288 30.300 -0.761 0.000 1.197 72 R HN 0.601 nan 8.270 nan 0.000 0.481 73 E N 0.354 120.546 120.200 -0.012 0.000 2.367 73 E HA 0.797 5.147 4.350 0.000 0.000 0.273 73 E C -1.728 175.046 176.600 0.291 0.000 0.903 73 E CA -1.240 55.287 56.400 0.211 0.000 0.764 73 E CB 2.291 32.143 29.700 0.254 0.000 1.252 73 E HN 0.560 nan 8.360 nan 0.000 0.446 74 A N 2.078 125.052 122.820 0.256 0.000 2.549 74 A HA 0.504 4.824 4.320 0.000 0.000 0.297 74 A C -1.518 176.151 177.584 0.142 0.000 1.061 74 A CA -0.947 51.172 52.037 0.136 0.000 0.690 74 A CB 1.491 20.390 19.000 -0.169 0.000 1.287 74 A HN 0.645 nan 8.150 nan 0.000 0.402 75 D N 0.457 120.976 120.400 0.197 0.000 2.345 75 D HA 0.483 5.123 4.640 0.000 0.000 0.247 75 D C -0.190 176.173 176.300 0.104 0.000 1.108 75 D CA 0.424 54.487 54.000 0.104 0.000 0.894 75 D CB 1.464 42.282 40.800 0.029 0.000 1.203 75 D HN 0.221 nan 8.370 nan 0.000 0.430 76 V N 2.866 122.740 119.914 -0.068 0.000 2.914 76 V HA 0.283 4.403 4.120 0.000 0.000 0.314 76 V C 0.211 176.184 176.094 -0.201 0.000 1.084 76 V CA -0.876 61.280 62.300 -0.240 0.000 0.963 76 V CB 1.847 33.202 31.823 -0.780 0.000 1.025 76 V HN 0.640 nan 8.190 nan 0.000 0.432 77 N N 0.647 119.234 118.700 -0.187 0.000 2.753 77 N HA -0.249 4.491 4.740 0.000 0.000 0.251 77 N C -0.483 174.993 175.510 -0.056 0.000 1.097 77 N CA 1.040 54.017 53.050 -0.122 0.000 0.786 77 N CB -1.354 37.061 38.487 -0.120 0.000 1.137 77 N HN 0.775 nan 8.380 nan 0.000 0.566 78 Y N 1.389 121.613 120.300 -0.127 0.000 2.335 78 Y HA 0.349 4.899 4.550 0.000 0.000 0.331 78 Y C 1.847 177.674 175.900 -0.121 0.000 1.094 78 Y CA 1.122 59.156 58.100 -0.110 0.000 1.253 78 Y CB 0.787 39.173 38.460 -0.123 0.000 1.203 78 Y HN 0.195 nan 8.280 nan 0.000 0.508 79 T N -0.495 113.455 114.554 -1.006 0.000 3.176 79 T HA 0.334 4.684 4.350 0.000 0.000 0.259 79 T C 0.031 174.171 174.700 -0.934 0.000 0.978 79 T CA 0.454 62.133 62.100 -0.700 0.000 1.050 79 T CB -0.316 68.347 68.868 -0.343 0.000 1.136 79 T HN 0.664 nan 8.240 nan 0.000 0.465 80 S N -0.686 114.396 115.700 -1.030 0.000 2.611 80 S HA 0.687 5.157 4.470 0.000 0.000 0.268 80 S C 0.270 174.722 174.600 -0.247 0.000 1.156 80 S CA -0.113 57.795 58.200 -0.486 0.000 0.817 80 S CB 1.161 64.234 63.200 -0.212 0.000 1.122 80 S HN 1.786 nan 8.310 nan 0.000 0.466 81 G N 0.511 109.308 108.800 -0.005 0.000 2.568 81 G HA2 -0.015 3.945 3.960 0.000 0.000 0.222 81 G HA3 -0.015 3.945 3.960 0.000 0.000 0.222 81 G C -0.709 174.299 174.900 0.180 0.000 1.321 81 G CA -0.345 44.785 45.100 0.050 0.000 0.893 81 G HN 1.128 nan 8.290 nan 0.000 0.569 82 F N 2.095 122.196 119.950 0.252 0.000 2.459 82 F HA 0.469 4.996 4.527 -0.000 0.000 0.346 82 F C 1.899 177.894 175.800 0.326 0.000 1.128 82 F CA 0.147 58.306 58.000 0.265 0.000 1.268 82 F CB 0.554 39.665 39.000 0.185 0.000 1.161 82 F HN 0.474 nan 8.300 nan 0.000 0.583 83 R N 1.906 122.685 120.500 0.465 0.000 2.734 83 R HA 0.040 4.380 4.340 0.000 0.000 0.266 83 R C 0.131 176.619 176.300 0.313 0.000 1.044 83 R CA -0.298 55.982 56.100 0.301 0.000 1.128 83 R CB 0.155 30.567 30.300 0.185 0.000 1.010 83 R HN 0.703 nan 8.270 nan 0.000 0.461 84 N N -0.871 117.966 118.700 0.228 0.000 2.593 84 N HA 0.041 4.781 4.740 0.000 0.000 0.304 84 N C 0.201 175.703 175.510 -0.014 0.000 1.296 84 N CA -0.532 52.598 53.050 0.133 0.000 0.950 84 N CB 0.348 38.896 38.487 0.101 0.000 1.127 84 N HN 0.456 nan 8.380 nan 0.000 0.587 85 S N -2.997 112.635 115.700 -0.113 0.000 2.539 85 S HA 0.189 4.659 4.470 0.000 0.000 0.221 85 S C -0.699 173.690 174.600 -0.352 0.000 0.987 85 S CA -0.567 57.380 58.200 -0.421 0.000 0.929 85 S CB -0.455 62.656 63.200 -0.148 0.000 0.832 85 S HN 0.466 nan 8.310 nan 0.000 0.492 86 D N 2.853 123.160 120.400 -0.155 0.000 2.277 86 D HA 0.475 5.116 4.640 0.000 0.000 0.249 86 D C 0.120 176.376 176.300 -0.074 0.000 1.134 86 D CA -0.022 53.966 54.000 -0.019 0.000 0.863 86 D CB 0.821 41.656 40.800 0.057 0.000 1.143 86 D HN 0.219 nan 8.370 nan 0.000 0.458 87 R N 1.569 122.076 120.500 0.013 0.000 2.740 87 R HA 0.541 4.881 4.340 0.000 0.000 0.273 87 R C -0.710 175.754 176.300 0.272 0.000 0.998 87 R CA -0.858 55.252 56.100 0.017 0.000 0.900 87 R CB 2.210 32.406 30.300 -0.173 0.000 1.223 87 R HN 0.432 nan 8.270 nan 0.000 0.466 88 I N 2.137 122.861 120.570 0.256 0.000 2.412 88 I HA 0.347 4.518 4.170 0.000 0.000 0.296 88 I C -1.055 175.278 176.117 0.360 0.000 0.987 88 I CA -0.978 60.542 61.300 0.367 0.000 1.180 88 I CB 1.098 39.286 38.000 0.313 0.000 1.340 88 I HN 0.227 nan 8.210 nan 0.000 0.455 89 L N 8.506 129.968 121.223 0.399 0.000 2.333 89 L HA 0.499 4.839 4.340 0.000 0.000 0.280 89 L C -1.151 176.102 176.870 0.640 0.000 1.004 89 L CA -0.611 54.450 54.840 0.369 0.000 0.820 89 L CB 1.323 43.443 42.059 0.101 0.000 1.247 89 L HN 0.566 nan 8.230 nan 0.000 0.416 90 Y N 0.376 120.934 120.300 0.431 0.000 2.492 90 Y HA 0.746 5.296 4.550 0.000 0.000 0.346 90 Y C 0.009 175.872 175.900 -0.062 0.000 0.997 90 Y CA -1.353 56.910 58.100 0.272 0.000 1.025 90 Y CB 1.174 39.775 38.460 0.234 0.000 1.263 90 Y HN 0.551 nan 8.280 nan 0.000 0.454 91 S N 0.305 115.746 115.700 -0.433 0.000 2.730 91 S HA 0.349 4.819 4.470 0.000 0.000 0.284 91 S C 0.752 174.798 174.600 -0.923 0.000 1.153 91 S CA -0.163 57.406 58.200 -1.051 0.000 0.995 91 S CB 1.177 63.445 63.200 -1.554 0.000 1.058 91 S HN 0.939 nan 8.310 nan 0.000 0.552 92 S N 0.053 115.253 115.700 -0.832 0.000 2.474 92 S HA -0.094 4.376 4.470 0.000 0.000 0.235 92 S C 0.838 174.900 174.600 -0.896 0.000 0.997 92 S CA 0.822 58.562 58.200 -0.766 0.000 0.949 92 S CB -0.701 62.225 63.200 -0.456 0.000 0.766 92 S HN 0.895 nan 8.310 nan 0.000 0.517 93 D N -0.731 119.230 120.400 -0.731 0.000 2.388 93 D HA 0.020 4.660 4.640 0.000 0.000 0.221 93 D C -0.377 175.754 176.300 -0.281 0.000 1.133 93 D CA -0.651 53.080 54.000 -0.449 0.000 0.831 93 D CB -1.100 39.559 40.800 -0.236 0.000 0.962 93 D HN 0.589 nan 8.370 nan 0.000 0.502 94 W N 0.252 121.526 121.300 -0.043 0.000 4.034 94 W HA -0.215 4.445 4.660 0.000 0.000 0.345 94 W C -0.473 176.083 176.519 0.062 0.000 1.308 94 W CA -0.437 56.936 57.345 0.047 0.000 0.740 94 W CB -2.394 27.113 29.460 0.079 0.000 2.404 94 W HN 0.031 nan 8.180 nan 0.000 1.353 95 L N 1.942 123.224 121.223 0.100 0.000 2.371 95 L HA 0.485 4.825 4.340 0.000 0.000 0.272 95 L C 0.982 178.074 176.870 0.370 0.000 1.124 95 L CA -0.763 54.213 54.840 0.227 0.000 0.816 95 L CB 0.348 42.598 42.059 0.318 0.000 1.129 95 L HN -0.105 nan 8.230 nan 0.000 0.448 96 I N 2.281 123.030 120.570 0.297 0.000 2.465 96 I HA 0.405 4.576 4.170 0.000 0.000 0.291 96 I C -0.841 175.374 176.117 0.163 0.000 1.014 96 I CA -0.530 60.976 61.300 0.343 0.000 1.093 96 I CB 1.585 39.733 38.000 0.248 0.000 1.267 96 I HN 0.435 nan 8.210 nan 0.000 0.431 97 Y N 3.995 124.460 120.300 0.275 0.000 2.576 97 Y HA 0.545 5.095 4.550 0.000 0.000 0.346 97 Y C 0.014 176.020 175.900 0.177 0.000 1.018 97 Y CA -0.899 57.308 58.100 0.177 0.000 1.050 97 Y CB 2.342 40.858 38.460 0.093 0.000 1.280 97 Y HN 0.521 nan 8.280 nan 0.000 0.474 98 K N -0.546 119.996 120.400 0.236 0.000 2.395 98 K HA 0.858 5.178 4.320 0.000 0.000 0.247 98 K C -1.391 175.222 176.600 0.023 0.000 0.973 98 K CA -0.804 55.522 56.287 0.064 0.000 0.828 98 K CB 2.474 34.706 32.500 -0.445 0.000 1.272 98 K HN 0.559 nan 8.250 nan 0.000 0.439 99 T N 0.075 114.580 114.554 -0.081 0.000 2.952 99 T HA 0.324 4.674 4.350 0.000 0.000 0.305 99 T C -0.385 174.212 174.700 -0.171 0.000 1.064 99 T CA -0.355 61.571 62.100 -0.290 0.000 1.008 99 T CB 1.421 69.891 68.868 -0.663 0.000 1.078 99 T HN 0.805 nan 8.240 nan 0.000 0.459 100 T N -0.027 114.420 114.554 -0.179 0.000 3.145 100 T HA 0.273 4.623 4.350 0.000 0.000 0.281 100 T C 0.059 174.686 174.700 -0.122 0.000 1.003 100 T CA -0.054 61.997 62.100 -0.081 0.000 0.901 100 T CB -0.114 68.731 68.868 -0.038 0.000 1.112 100 T HN 0.625 nan 8.240 nan 0.000 0.535 101 D N -0.307 119.977 120.400 -0.193 0.000 2.819 101 D HA 0.149 4.789 4.640 0.000 0.000 0.326 101 D C -0.114 176.158 176.300 -0.047 0.000 1.408 101 D CA -0.771 53.166 54.000 -0.104 0.000 0.811 101 D CB -1.281 39.468 40.800 -0.086 0.000 1.148 101 D HN 0.444 nan 8.370 nan 0.000 0.457 102 H N 0.125 119.083 119.070 -0.188 0.000 2.748 102 H HA -0.251 4.305 4.556 0.000 0.000 0.322 102 H C -0.464 174.921 175.328 0.094 0.000 1.208 102 H CA 0.624 56.609 56.048 -0.106 0.000 1.151 102 H CB -1.881 27.924 29.762 0.072 0.000 1.505 102 H HN 0.262 nan 8.280 nan 0.000 0.429 103 Y N -4.801 115.436 120.300 -0.105 0.000 3.978 103 Y HA -0.367 4.183 4.550 0.000 0.000 0.219 103 Y C 1.698 177.412 175.900 -0.310 0.000 1.153 103 Y CA 1.465 59.387 58.100 -0.296 0.000 1.718 103 Y CB -2.309 36.282 38.460 0.219 0.000 1.541 103 Y HN 0.752 nan 8.280 nan 0.000 0.640 104 Q N -0.546 119.160 119.800 -0.156 0.000 2.096 104 Q HA 0.164 4.504 4.340 0.000 0.000 0.197 104 Q C 1.053 176.960 176.000 -0.155 0.000 0.964 104 Q CA 1.867 57.632 55.803 -0.064 0.000 0.838 104 Q CB 0.176 28.902 28.738 -0.019 0.000 0.906 104 Q HN 0.484 nan 8.270 nan 0.000 0.444 105 T N -0.323 114.007 114.554 -0.374 0.000 2.893 105 T HA 0.691 5.041 4.350 0.000 0.000 0.293 105 T C -1.499 172.864 174.700 -0.562 0.000 1.027 105 T CA -0.426 61.499 62.100 -0.292 0.000 0.988 105 T CB 0.860 69.645 68.868 -0.138 0.000 1.043 105 T HN 0.325 nan 8.240 nan 0.000 0.461 106 F N 0.931 120.872 119.950 -0.015 0.000 2.577 106 F HA 0.697 5.225 4.527 0.000 0.000 0.318 106 F C 0.472 176.329 175.800 0.095 0.000 1.065 106 F CA -0.755 57.253 58.000 0.012 0.000 0.929 106 F CB 2.564 41.529 39.000 -0.059 0.000 1.237 106 F HN 0.342 nan 8.300 nan 0.000 0.468 107 T N 0.930 115.673 114.554 0.315 0.000 2.916 107 T HA 0.268 4.618 4.350 0.000 0.000 0.298 107 T C -0.922 173.815 174.700 0.062 0.000 1.031 107 T CA -1.065 61.143 62.100 0.180 0.000 0.993 107 T CB 1.969 70.845 68.868 0.014 0.000 1.045 107 T HN 0.493 nan 8.240 nan 0.000 0.454 108 K N 2.588 122.886 120.400 -0.170 0.000 2.412 108 K HA 0.288 4.608 4.320 0.000 0.000 0.281 108 K C 0.666 177.096 176.600 -0.283 0.000 1.027 108 K CA -0.130 55.791 56.287 -0.610 0.000 0.989 108 K CB 0.199 32.386 32.500 -0.521 0.000 0.935 108 K HN 0.729 nan 8.250 nan 0.000 0.475 109 I N 0.168 120.606 120.570 -0.220 0.000 4.456 109 I HA 0.280 4.450 4.170 0.000 0.000 0.329 109 I C 0.145 176.234 176.117 -0.047 0.000 1.313 109 I CA -0.632 60.610 61.300 -0.095 0.000 1.205 109 I CB 0.433 38.398 38.000 -0.059 0.000 1.179 109 I HN 0.304 nan 8.210 nan 0.000 0.419 110 R N 0.000 120.466 120.500 -0.056 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.102 56.100 0.003 0.000 0.921 110 R CB 0.000 30.340 30.300 0.067 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535