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 1bao_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINFTSGF 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 0.000 176.031 176.094 -0.105 0.000 1.182 3 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 3.417 123.912 120.570 -0.124 0.000 2.287 4 I HA 0.445 4.616 4.170 0.001 0.000 0.290 4 I C -0.045 176.036 176.117 -0.059 0.000 1.069 4 I CA 0.044 61.289 61.300 -0.092 0.000 1.237 4 I CB 0.860 38.778 38.000 -0.137 0.000 1.418 4 I HN 0.783 nan 8.210 nan 0.000 0.481 5 N N 3.734 122.404 118.700 -0.050 0.000 2.390 5 N HA 0.034 4.774 4.740 0.001 0.000 0.259 5 N C -0.252 175.214 175.510 -0.074 0.000 1.395 5 N CA -0.442 52.590 53.050 -0.030 0.000 0.852 5 N CB 0.260 38.688 38.487 -0.098 0.000 1.371 5 N HN 0.473 nan 8.380 nan 0.000 0.491 6 T N -3.501 111.014 114.554 -0.065 0.000 2.952 6 T HA 0.491 4.842 4.350 0.001 0.000 0.286 6 T C 0.954 175.616 174.700 -0.063 0.000 1.024 6 T CA -0.584 61.465 62.100 -0.084 0.000 1.029 6 T CB 0.722 69.595 68.868 0.009 0.000 1.094 6 T HN -0.145 nan 8.240 nan 0.000 0.515 7 F N 0.860 120.835 119.950 0.042 0.000 2.065 7 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 7 F C 2.401 178.226 175.800 0.042 0.000 1.112 7 F CA 1.783 59.809 58.000 0.044 0.000 1.212 7 F CB -0.534 38.489 39.000 0.037 0.000 0.975 7 F HN 0.597 nan 8.300 nan 0.000 0.476 8 D N -0.456 120.081 120.400 0.228 0.000 2.097 8 D HA -0.091 4.549 4.640 0.001 0.000 0.197 8 D C 2.527 178.891 176.300 0.106 0.000 0.984 8 D CA 1.488 55.571 54.000 0.138 0.000 0.826 8 D CB -0.967 39.896 40.800 0.106 0.000 0.973 8 D HN 0.333 nan 8.370 nan 0.000 0.460 9 G N 0.828 109.681 108.800 0.088 0.000 2.440 9 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 9 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 9 G C 1.849 176.807 174.900 0.096 0.000 1.154 9 G CA 0.836 45.984 45.100 0.081 0.000 0.767 9 G HN 0.236 nan 8.290 nan 0.000 0.552 10 V N 1.284 121.237 119.914 0.064 0.000 2.488 10 V HA 0.002 4.123 4.120 0.001 0.000 0.246 10 V C 3.265 179.398 176.094 0.064 0.000 1.046 10 V CA 1.672 63.992 62.300 0.033 0.000 1.053 10 V CB -0.665 31.139 31.823 -0.032 0.000 0.679 10 V HN 0.467 nan 8.190 nan 0.000 0.458 11 A N 0.092 122.970 122.820 0.097 0.000 1.883 11 A HA -0.268 4.052 4.320 0.001 0.000 0.217 11 A C 2.026 179.655 177.584 0.074 0.000 1.186 11 A CA 2.186 54.286 52.037 0.105 0.000 0.624 11 A CB -0.609 18.473 19.000 0.137 0.000 0.822 11 A HN 0.515 nan 8.150 nan 0.000 0.444 12 D N -2.030 118.416 120.400 0.076 0.000 2.149 12 D HA -0.110 4.530 4.640 0.001 0.000 0.201 12 D C 1.692 178.020 176.300 0.047 0.000 0.972 12 D CA 1.265 55.289 54.000 0.039 0.000 0.835 12 D CB -0.392 40.437 40.800 0.049 0.000 0.966 12 D HN 0.564 nan 8.370 nan 0.000 0.476 13 Y N 1.354 121.650 120.300 -0.008 0.000 2.181 13 Y HA -0.153 4.398 4.550 0.001 0.000 0.288 13 Y C 2.215 178.083 175.900 -0.054 0.000 1.146 13 Y CA 1.231 59.358 58.100 0.046 0.000 1.164 13 Y CB -0.388 38.073 38.460 0.002 0.000 0.982 13 Y HN -0.097 nan 8.280 nan 0.000 0.515 14 L N -0.194 121.061 121.223 0.052 0.000 2.083 14 L HA -0.266 4.074 4.340 0.001 0.000 0.209 14 L C 2.513 179.058 176.870 -0.540 0.000 1.083 14 L CA 1.589 56.332 54.840 -0.161 0.000 0.752 14 L CB -0.477 41.542 42.059 -0.067 0.000 0.899 14 L HN 0.289 nan 8.230 nan 0.000 0.433 15 Q N -1.239 118.340 119.800 -0.369 0.000 2.172 15 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 15 Q C 1.969 177.530 176.000 -0.732 0.000 0.964 15 Q CA 1.728 57.258 55.803 -0.454 0.000 0.855 15 Q CB 0.134 28.785 28.738 -0.146 0.000 0.918 15 Q HN 0.523 nan 8.270 nan 0.000 0.444 16 T N -0.776 113.368 114.554 -0.684 0.000 2.818 16 T HA -0.039 4.312 4.350 0.001 0.000 0.246 16 T C 1.181 175.251 174.700 -1.050 0.000 1.036 16 T CA 0.759 62.386 62.100 -0.789 0.000 1.160 16 T CB -0.332 68.141 68.868 -0.659 0.000 0.869 16 T HN 0.239 nan 8.240 nan 0.000 0.419 17 Y N 0.695 120.509 120.300 -0.811 0.000 2.544 17 Y HA 0.129 4.679 4.550 0.001 0.000 0.286 17 Y C 0.716 176.296 175.900 -0.534 0.000 1.141 17 Y CA 0.111 57.822 58.100 -0.648 0.000 1.299 17 Y CB -0.638 37.357 38.460 -0.774 0.000 1.030 17 Y HN 0.446 nan 8.280 nan 0.000 0.543 18 H N -0.276 118.548 119.070 -0.409 0.000 2.820 18 H HA -0.215 4.342 4.556 0.001 0.000 0.295 18 H C -0.122 175.191 175.328 -0.025 0.000 1.187 18 H CA 0.853 56.556 56.048 -0.576 0.000 1.144 18 H CB -1.773 27.738 29.762 -0.418 0.000 1.354 18 H HN 0.464 nan 8.280 nan 0.000 0.395 19 K N -1.137 119.325 120.400 0.104 0.000 2.615 19 K HA 0.569 4.890 4.320 0.001 0.000 0.291 19 K C -1.151 175.579 176.600 0.217 0.000 1.017 19 K CA -1.152 55.272 56.287 0.228 0.000 0.882 19 K CB 1.686 34.317 32.500 0.218 0.000 1.522 19 K HN 0.021 nan 8.250 nan 0.000 0.412 20 L N 1.479 122.766 121.223 0.107 0.000 2.418 20 L HA 0.376 4.716 4.340 0.001 0.000 0.265 20 L C -2.026 174.782 176.870 -0.105 0.000 1.143 20 L CA -1.990 52.800 54.840 -0.084 0.000 0.809 20 L CB 0.919 42.853 42.059 -0.208 0.000 1.124 20 L HN 0.555 nan 8.230 nan 0.000 0.456 21 P HA 0.040 nan 4.420 nan 0.000 0.270 21 P C 0.176 177.395 177.300 -0.135 0.000 1.227 21 P CA 0.199 62.892 63.100 -0.678 0.000 0.788 21 P CB 0.356 31.632 31.700 -0.707 0.000 0.926 22 D N 0.919 121.247 120.400 -0.120 0.000 2.378 22 D HA -0.142 4.498 4.640 0.001 0.000 0.222 22 D C 0.991 177.258 176.300 -0.055 0.000 0.980 22 D CA 0.832 54.806 54.000 -0.043 0.000 0.907 22 D CB -0.883 39.890 40.800 -0.045 0.000 0.899 22 D HN 0.540 nan 8.370 nan 0.000 0.527 23 N N -0.906 117.728 118.700 -0.110 0.000 2.370 23 N HA 0.050 4.790 4.740 0.001 0.000 0.198 23 N C -0.881 174.432 175.510 -0.329 0.000 1.156 23 N CA -0.143 52.775 53.050 -0.219 0.000 0.839 23 N CB -0.171 38.141 38.487 -0.292 0.000 0.989 23 N HN 0.458 nan 8.380 nan 0.000 0.468 24 Y N 1.070 121.312 120.300 -0.097 0.000 2.468 24 Y HA 0.575 5.126 4.550 0.000 0.000 0.342 24 Y C 0.535 176.399 175.900 -0.060 0.000 1.021 24 Y CA -1.122 56.928 58.100 -0.083 0.000 1.079 24 Y CB 1.699 40.120 38.460 -0.065 0.000 1.226 24 Y HN -0.019 nan 8.280 nan 0.000 0.460 25 I N -1.373 119.249 120.570 0.086 0.000 3.095 25 I HA 0.744 4.914 4.170 0.001 0.000 0.310 25 I C -0.381 175.758 176.117 0.037 0.000 1.196 25 I CA -1.084 60.239 61.300 0.039 0.000 0.985 25 I CB 2.335 40.325 38.000 -0.016 0.000 1.250 25 I HN 0.570 nan 8.210 nan 0.000 0.446 26 T N -0.212 114.369 114.554 0.046 0.000 2.824 26 T HA 0.377 4.727 4.350 0.001 0.000 0.277 26 T C 0.787 175.512 174.700 0.040 0.000 0.975 26 T CA -0.510 61.624 62.100 0.056 0.000 0.966 26 T CB 1.426 70.340 68.868 0.076 0.000 1.054 26 T HN 0.775 nan 8.240 nan 0.000 0.533 27 K N 0.200 120.650 120.400 0.083 0.000 2.063 27 K HA -0.112 4.208 4.320 0.001 0.000 0.208 27 K C 2.768 179.497 176.600 0.214 0.000 1.048 27 K CA 1.675 58.066 56.287 0.173 0.000 0.928 27 K CB -0.429 32.235 32.500 0.273 0.000 0.713 27 K HN 0.517 nan 8.250 nan 0.000 0.442 28 S N 0.900 116.688 115.700 0.147 0.000 2.359 28 S HA -0.192 4.279 4.470 0.001 0.000 0.224 28 S C 1.794 176.462 174.600 0.113 0.000 1.035 28 S CA 1.388 59.662 58.200 0.124 0.000 1.018 28 S CB -0.209 63.044 63.200 0.087 0.000 0.876 28 S HN 0.326 nan 8.310 nan 0.000 0.448 29 E N 0.852 121.105 120.200 0.089 0.000 2.085 29 E HA -0.137 4.214 4.350 0.001 0.000 0.194 29 E C 2.325 178.975 176.600 0.083 0.000 0.994 29 E CA 1.042 57.483 56.400 0.068 0.000 0.801 29 E CB -0.244 29.484 29.700 0.047 0.000 0.743 29 E HN 0.504 nan 8.360 nan 0.000 0.453 30 A N 0.810 123.686 122.820 0.093 0.000 1.902 30 A HA -0.270 4.050 4.320 0.001 0.000 0.217 30 A C 2.041 179.806 177.584 0.302 0.000 1.181 30 A CA 1.504 53.621 52.037 0.133 0.000 0.623 30 A CB -0.489 18.477 19.000 -0.057 0.000 0.818 30 A HN 0.202 nan 8.150 nan 0.000 0.443 31 Q N -0.770 119.228 119.800 0.331 0.000 2.030 31 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 31 Q C 2.464 178.544 176.000 0.132 0.000 0.986 31 Q CA 1.571 57.511 55.803 0.229 0.000 0.843 31 Q CB -0.414 28.425 28.738 0.169 0.000 0.904 31 Q HN 0.687 nan 8.270 nan 0.000 0.420 32 A N 0.719 123.604 122.820 0.107 0.000 1.948 32 A HA -0.184 4.136 4.320 0.001 0.000 0.220 32 A C 1.962 179.588 177.584 0.070 0.000 1.177 32 A CA 1.268 53.348 52.037 0.072 0.000 0.636 32 A CB -0.695 18.342 19.000 0.061 0.000 0.815 32 A HN 0.346 nan 8.150 nan 0.000 0.449 33 L N -1.752 119.523 121.223 0.087 0.000 2.465 33 L HA 0.105 4.446 4.340 0.001 0.000 0.224 33 L C 1.679 178.602 176.870 0.088 0.000 1.145 33 L CA 0.673 55.559 54.840 0.077 0.000 0.834 33 L CB -0.198 41.905 42.059 0.074 0.000 0.944 33 L HN 0.647 nan 8.230 nan 0.000 0.451 34 G N -1.503 107.362 108.800 0.109 0.000 2.154 34 G HA2 -0.265 3.695 3.960 0.001 0.000 0.186 34 G HA3 -0.265 3.695 3.960 0.001 0.000 0.186 34 G C -0.281 174.704 174.900 0.142 0.000 1.000 34 G CA -0.377 44.778 45.100 0.091 0.000 0.664 34 G HN 0.264 nan 8.290 nan 0.000 0.513 35 W N 1.725 123.022 121.300 -0.005 0.000 2.266 35 W HA 0.562 5.221 4.660 -0.000 0.000 0.317 35 W C -0.305 176.211 176.519 -0.005 0.000 1.310 35 W CA -0.761 56.577 57.345 -0.011 0.000 1.207 35 W CB 1.032 30.482 29.460 -0.017 0.000 1.199 35 W HN 0.292 nan 8.180 nan 0.000 0.544 36 V N 9.463 129.098 119.914 -0.465 0.000 2.304 36 V HA 0.304 4.424 4.120 0.001 0.000 0.278 36 V C 1.155 176.807 176.094 -0.737 0.000 1.018 36 V CA -0.094 61.881 62.300 -0.541 0.000 0.814 36 V CB 0.190 31.879 31.823 -0.224 0.000 1.021 36 V HN 0.916 nan 8.190 nan 0.000 0.440 37 A N 3.752 125.910 122.820 -1.103 0.000 1.915 37 A HA -0.187 4.134 4.320 0.001 0.000 0.220 37 A C 2.277 179.831 177.584 -0.049 0.000 1.198 37 A CA 2.701 54.377 52.037 -0.603 0.000 0.647 37 A CB -0.449 18.236 19.000 -0.525 0.000 0.825 37 A HN 0.690 nan 8.150 nan 0.000 0.456 38 S N -0.942 114.745 115.700 -0.022 0.000 2.507 38 S HA -0.056 4.414 4.470 0.001 0.000 0.235 38 S C 1.575 176.290 174.600 0.191 0.000 0.988 38 S CA 1.421 59.711 58.200 0.151 0.000 0.944 38 S CB -0.117 63.106 63.200 0.038 0.000 0.762 38 S HN 0.658 nan 8.310 nan 0.000 0.526 39 K N -0.225 120.164 120.400 -0.018 0.000 2.373 39 K HA 0.225 4.545 4.320 0.001 0.000 0.200 39 K C 0.976 177.333 176.600 -0.405 0.000 1.054 39 K CA 0.350 56.579 56.287 -0.096 0.000 1.065 39 K CB 0.620 33.082 32.500 -0.065 0.000 0.886 39 K HN 0.259 nan 8.250 nan 0.000 0.546 40 G N 3.854 112.285 108.800 -0.614 0.000 2.356 40 G HA2 -0.270 3.691 3.960 0.001 0.000 0.296 40 G HA3 -0.270 3.691 3.960 0.001 0.000 0.296 40 G C 0.185 174.962 174.900 -0.205 0.000 1.022 40 G CA 0.783 45.444 45.100 -0.731 0.000 0.961 40 G HN 0.516 nan 8.290 nan 0.000 0.510 41 N N -0.486 118.228 118.700 0.024 0.000 2.235 41 N HA 0.158 4.898 4.740 0.001 0.000 0.209 41 N C 1.749 177.371 175.510 0.186 0.000 1.122 41 N CA 0.238 53.341 53.050 0.089 0.000 0.845 41 N CB 0.118 38.644 38.487 0.065 0.000 1.004 41 N HN 0.410 nan 8.380 nan 0.000 0.499 42 L N 1.283 122.651 121.223 0.243 0.000 2.013 42 L HA -0.110 4.230 4.340 0.001 0.000 0.212 42 L C 2.323 179.241 176.870 0.080 0.000 1.073 42 L CA 2.041 56.915 54.840 0.056 0.000 0.753 42 L CB -0.956 40.956 42.059 -0.246 0.000 0.890 42 L HN 0.292 nan 8.230 nan 0.000 0.432 43 A N -1.147 121.746 122.820 0.123 0.000 1.978 43 A HA -0.215 4.105 4.320 0.001 0.000 0.220 43 A C 1.949 179.546 177.584 0.023 0.000 1.170 43 A CA 1.914 53.983 52.037 0.053 0.000 0.636 43 A CB -0.712 18.282 19.000 -0.011 0.000 0.810 43 A HN 0.588 nan 8.150 nan 0.000 0.448 44 D N -0.563 119.858 120.400 0.034 0.000 2.162 44 D HA -0.073 4.568 4.640 0.001 0.000 0.203 44 D C 2.038 178.358 176.300 0.032 0.000 0.967 44 D CA 1.801 55.816 54.000 0.024 0.000 0.840 44 D CB -0.239 40.576 40.800 0.025 0.000 0.972 44 D HN 0.506 nan 8.370 nan 0.000 0.482 45 V N -2.254 117.692 119.914 0.054 0.000 3.590 45 V HA 0.560 4.681 4.120 0.001 0.000 0.265 45 V C 0.727 176.840 176.094 0.032 0.000 1.239 45 V CA 0.598 62.929 62.300 0.053 0.000 1.117 45 V CB 0.102 31.980 31.823 0.092 0.000 0.818 45 V HN 0.064 nan 8.190 nan 0.000 0.451 46 A N 1.246 124.074 122.820 0.014 0.000 3.422 46 A HA 0.644 4.964 4.320 0.001 0.000 0.271 46 A C -2.944 174.626 177.584 -0.024 0.000 1.104 46 A CA -0.939 51.090 52.037 -0.014 0.000 0.899 46 A CB 0.062 19.041 19.000 -0.036 0.000 1.309 46 A HN 0.348 nan 8.150 nan 0.000 0.580 47 P HA 0.235 nan 4.420 nan 0.000 0.262 47 P C 1.189 178.464 177.300 -0.042 0.000 1.182 47 P CA 2.213 65.299 63.100 -0.024 0.000 0.761 47 P CB 0.677 32.363 31.700 -0.023 0.000 0.795 48 G N 1.759 110.528 108.800 -0.051 0.000 2.184 48 G HA2 -0.224 3.737 3.960 0.001 0.000 0.264 48 G HA3 -0.224 3.737 3.960 0.001 0.000 0.264 48 G C 0.097 174.932 174.900 -0.107 0.000 0.975 48 G CA 0.025 45.079 45.100 -0.077 0.000 0.642 48 G HN 0.584 nan 8.290 nan 0.000 0.536 49 K N 0.222 120.564 120.400 -0.096 0.000 2.166 49 K HA 0.739 5.060 4.320 0.001 0.000 0.245 49 K C -0.457 176.041 176.600 -0.170 0.000 0.967 49 K CA -0.495 55.689 56.287 -0.171 0.000 0.863 49 K CB 1.964 34.375 32.500 -0.148 0.000 1.107 49 K HN 0.115 nan 8.250 nan 0.000 0.436 50 S N 0.994 116.480 115.700 -0.357 0.000 2.568 50 S HA 0.457 4.927 4.470 0.001 0.000 0.293 50 S C -0.192 174.208 174.600 -0.333 0.000 1.089 50 S CA -0.866 57.077 58.200 -0.429 0.000 0.945 50 S CB 1.080 63.923 63.200 -0.595 0.000 1.077 50 S HN 0.338 nan 8.310 nan 0.000 0.485 51 I N 2.469 122.835 120.570 -0.340 0.000 2.496 51 I HA 0.568 4.738 4.170 0.001 0.000 0.285 51 I C 0.905 177.103 176.117 0.135 0.000 1.080 51 I CA 0.547 61.732 61.300 -0.192 0.000 1.404 51 I CB 0.057 37.850 38.000 -0.344 0.000 1.403 51 I HN 0.845 nan 8.210 nan 0.000 0.539 52 G N 2.581 111.498 108.800 0.195 0.000 2.556 52 G HA2 0.505 4.466 3.960 0.001 0.000 0.294 52 G HA3 0.505 4.466 3.960 0.001 0.000 0.294 52 G C -0.048 174.930 174.900 0.130 0.000 1.516 52 G CA 0.147 45.353 45.100 0.178 0.000 0.824 52 G HN 0.958 nan 8.290 nan 0.000 0.535 53 G N -0.210 108.677 108.800 0.144 0.000 2.201 53 G HA2 -0.188 3.772 3.960 0.001 0.000 0.212 53 G HA3 -0.188 3.772 3.960 0.001 0.000 0.212 53 G C -0.012 174.967 174.900 0.131 0.000 0.994 53 G CA 0.394 45.599 45.100 0.175 0.000 0.644 53 G HN 0.814 nan 8.290 nan 0.000 0.508 54 D N 0.435 120.908 120.400 0.122 0.000 2.344 54 D HA 0.450 5.090 4.640 0.001 0.000 0.244 54 D C 0.645 177.001 176.300 0.094 0.000 1.134 54 D CA -0.054 54.009 54.000 0.104 0.000 0.930 54 D CB 1.209 42.081 40.800 0.119 0.000 1.175 54 D HN 0.145 nan 8.370 nan 0.000 0.437 55 I N 1.012 121.627 120.570 0.075 0.000 2.529 55 I HA 0.064 4.235 4.170 0.001 0.000 0.284 55 I C 0.065 176.267 176.117 0.142 0.000 1.082 55 I CA -0.075 61.266 61.300 0.068 0.000 1.406 55 I CB 0.201 38.214 38.000 0.022 0.000 1.405 55 I HN 0.173 nan 8.210 nan 0.000 0.548 56 F N 5.630 125.582 119.950 0.003 0.000 2.426 56 F HA 0.340 4.867 4.527 0.001 0.000 0.348 56 F C 1.348 177.134 175.800 -0.023 0.000 1.124 56 F CA -0.459 57.530 58.000 -0.018 0.000 1.008 56 F CB 1.459 40.465 39.000 0.010 0.000 1.139 56 F HN 0.640 nan 8.300 nan 0.000 0.452 57 S N 3.815 119.148 115.700 -0.611 0.000 2.353 57 S HA -0.195 4.275 4.470 0.001 0.000 0.222 57 S C 1.016 175.251 174.600 -0.609 0.000 1.035 57 S CA 1.529 59.441 58.200 -0.479 0.000 1.025 57 S CB -0.576 62.409 63.200 -0.359 0.000 0.902 57 S HN 0.982 nan 8.310 nan 0.000 0.440 58 N N -0.429 117.653 118.700 -1.031 0.000 2.995 58 N HA -0.120 4.620 4.740 0.001 0.000 0.247 58 N C 0.391 175.707 175.510 -0.323 0.000 1.129 58 N CA 0.816 53.538 53.050 -0.546 0.000 0.721 58 N CB -1.551 36.756 38.487 -0.300 0.000 1.079 58 N HN 0.351 nan 8.380 nan 0.000 0.553 59 R N 0.758 121.036 120.500 -0.369 0.000 2.073 59 R HA 0.080 4.420 4.340 0.001 0.000 0.234 59 R C 1.196 177.424 176.300 -0.121 0.000 1.134 59 R CA 1.929 57.904 56.100 -0.209 0.000 0.952 59 R CB -0.230 29.947 30.300 -0.206 0.000 0.850 59 R HN 0.521 nan 8.270 nan 0.000 0.433 60 E N -1.036 119.116 120.200 -0.080 0.000 2.485 60 E HA 0.108 4.458 4.350 0.001 0.000 0.194 60 E C 0.785 177.373 176.600 -0.020 0.000 1.098 60 E CA 0.489 56.879 56.400 -0.017 0.000 0.878 60 E CB 0.004 29.733 29.700 0.048 0.000 0.939 60 E HN 0.528 nan 8.360 nan 0.000 0.503 61 G N 1.400 110.163 108.800 -0.062 0.000 2.249 61 G HA2 -0.468 3.493 3.960 0.001 0.000 0.269 61 G HA3 -0.468 3.493 3.960 0.001 0.000 0.269 61 G C 1.058 175.902 174.900 -0.092 0.000 0.979 61 G CA 1.168 46.225 45.100 -0.072 0.000 0.644 61 G HN 0.368 nan 8.290 nan 0.000 0.546 62 K N -0.537 119.818 120.400 -0.075 0.000 2.173 62 K HA -0.004 4.316 4.320 0.001 0.000 0.207 62 K C 1.308 177.724 176.600 -0.306 0.000 1.046 62 K CA 0.806 57.047 56.287 -0.076 0.000 0.929 62 K CB -0.082 32.498 32.500 0.133 0.000 0.720 62 K HN 0.458 nan 8.250 nan 0.000 0.453 63 L N 1.709 122.596 121.223 -0.560 0.000 2.357 63 L HA 0.249 4.589 4.340 0.001 0.000 0.273 63 L C -2.334 174.281 176.870 -0.424 0.000 1.080 63 L CA -2.581 51.709 54.840 -0.916 0.000 0.803 63 L CB 0.842 41.869 42.059 -1.719 0.000 1.174 63 L HN -0.191 nan 8.230 nan 0.000 0.443 64 P HA 0.089 nan 4.420 nan 0.000 0.271 64 P C -0.258 177.211 177.300 0.281 0.000 1.220 64 P CA -0.141 63.009 63.100 0.084 0.000 0.768 64 P CB 0.683 32.489 31.700 0.176 0.000 0.848 65 G N 2.546 111.440 108.800 0.157 0.000 2.400 65 G HA2 0.596 4.556 3.960 0.001 0.000 0.301 65 G HA3 0.596 4.556 3.960 0.001 0.000 0.301 65 G C -0.978 173.974 174.900 0.088 0.000 1.154 65 G CA -0.328 44.856 45.100 0.139 0.000 0.852 65 G HN 0.475 nan 8.290 nan 0.000 0.511 66 K N -0.027 120.403 120.400 0.051 0.000 2.578 66 K HA 0.380 4.700 4.320 0.001 0.000 0.269 66 K C -0.489 176.101 176.600 -0.017 0.000 0.941 66 K CA -0.655 55.637 56.287 0.008 0.000 0.847 66 K CB 1.792 34.284 32.500 -0.014 0.000 1.397 66 K HN 0.700 nan 8.250 nan 0.000 0.422 67 S N 1.301 116.988 115.700 -0.021 0.000 2.505 67 S HA 0.491 4.961 4.470 0.001 0.000 0.276 67 S C 0.866 175.435 174.600 -0.050 0.000 1.274 67 S CA 1.210 59.392 58.200 -0.030 0.000 1.053 67 S CB 0.617 63.804 63.200 -0.021 0.000 0.919 67 S HN 1.054 nan 8.310 nan 0.000 0.490 68 G N 3.332 112.094 108.800 -0.062 0.000 2.213 68 G HA2 -0.229 3.732 3.960 0.001 0.000 0.226 68 G HA3 -0.229 3.732 3.960 0.001 0.000 0.226 68 G C 0.102 174.923 174.900 -0.131 0.000 0.992 68 G CA 0.045 45.096 45.100 -0.082 0.000 0.632 68 G HN 0.961 nan 8.290 nan 0.000 0.511 69 R N 1.472 121.885 120.500 -0.145 0.000 2.254 69 R HA 0.564 4.904 4.340 0.001 0.000 0.318 69 R C 0.077 176.223 176.300 -0.257 0.000 1.031 69 R CA 0.573 56.519 56.100 -0.257 0.000 0.905 69 R CB 0.640 30.763 30.300 -0.296 0.000 1.050 69 R HN 0.365 nan 8.270 nan 0.000 0.456 70 T N 0.981 115.327 114.554 -0.346 0.000 2.856 70 T HA 0.430 4.781 4.350 0.001 0.000 0.283 70 T C -0.796 173.671 174.700 -0.387 0.000 1.008 70 T CA -0.735 61.217 62.100 -0.246 0.000 0.997 70 T CB 0.865 69.638 68.868 -0.158 0.000 0.992 70 T HN 0.583 nan 8.240 nan 0.000 0.454 71 W N 1.631 122.848 121.300 -0.138 0.000 2.438 71 W HA 0.684 5.345 4.660 0.001 0.000 0.324 71 W C 0.827 177.230 176.519 -0.193 0.000 1.119 71 W CA -0.936 56.322 57.345 -0.144 0.000 1.221 71 W CB 1.469 30.929 29.460 -0.001 0.000 1.253 71 W HN 0.521 nan 8.180 nan 0.000 0.555 72 R N 1.500 121.887 120.500 -0.189 0.000 2.807 72 R HA 0.407 4.747 4.340 0.001 0.000 0.276 72 R C -0.760 175.414 176.300 -0.209 0.000 0.979 72 R CA -1.101 54.775 56.100 -0.373 0.000 0.928 72 R CB 2.516 32.327 30.300 -0.814 0.000 1.191 72 R HN 0.626 nan 8.270 nan 0.000 0.471 73 E N 0.735 120.976 120.200 0.068 0.000 2.336 73 E HA 0.806 5.157 4.350 0.001 0.000 0.267 73 E C -1.625 175.126 176.600 0.252 0.000 0.906 73 E CA -1.124 55.400 56.400 0.207 0.000 0.781 73 E CB 2.275 32.113 29.700 0.230 0.000 1.261 73 E HN 0.583 nan 8.360 nan 0.000 0.436 74 A N 2.050 124.993 122.820 0.205 0.000 2.574 74 A HA 0.459 4.779 4.320 0.001 0.000 0.297 74 A C -1.658 175.981 177.584 0.092 0.000 1.062 74 A CA -0.953 51.132 52.037 0.079 0.000 0.686 74 A CB 1.562 20.427 19.000 -0.225 0.000 1.285 74 A HN 0.655 nan 8.150 nan 0.000 0.403 75 D N 1.088 121.578 120.400 0.151 0.000 2.302 75 D HA 0.542 5.183 4.640 0.001 0.000 0.248 75 D C -0.041 176.292 176.300 0.055 0.000 1.094 75 D CA 0.419 54.457 54.000 0.063 0.000 0.897 75 D CB 0.742 41.529 40.800 -0.021 0.000 1.200 75 D HN 0.304 nan 8.370 nan 0.000 0.429 76 I N 2.189 122.695 120.570 -0.107 0.000 2.646 76 I HA 0.235 4.405 4.170 0.001 0.000 0.299 76 I C 0.420 176.432 176.117 -0.175 0.000 1.036 76 I CA -0.665 60.469 61.300 -0.278 0.000 1.074 76 I CB 1.523 38.965 38.000 -0.930 0.000 1.258 76 I HN 0.357 nan 8.210 nan 0.000 0.430 77 N N 1.947 120.559 118.700 -0.146 0.000 2.800 77 N HA -0.271 4.469 4.740 0.001 0.000 0.250 77 N C -0.426 175.085 175.510 0.002 0.000 1.078 77 N CA 0.765 53.772 53.050 -0.071 0.000 0.804 77 N CB -1.574 36.870 38.487 -0.071 0.000 1.135 77 N HN 0.539 nan 8.380 nan 0.000 0.565 78 F N 1.196 121.073 119.950 -0.121 0.000 2.412 78 F HA 0.456 4.983 4.527 0.001 0.000 0.348 78 F C 1.829 177.558 175.800 -0.118 0.000 1.102 78 F CA 0.886 58.822 58.000 -0.107 0.000 1.196 78 F CB 0.937 39.862 39.000 -0.125 0.000 1.144 78 F HN 0.139 nan 8.300 nan 0.000 0.541 79 T N -0.508 113.503 114.554 -0.904 0.000 3.250 79 T HA 0.342 4.693 4.350 0.001 0.000 0.265 79 T C 0.116 174.247 174.700 -0.948 0.000 0.973 79 T CA 0.533 62.251 62.100 -0.637 0.000 1.040 79 T CB -0.282 68.390 68.868 -0.326 0.000 1.167 79 T HN 0.680 nan 8.240 nan 0.000 0.471 80 S N -0.683 114.337 115.700 -1.134 0.000 2.636 80 S HA 0.728 5.199 4.470 0.001 0.000 0.268 80 S C 0.330 174.639 174.600 -0.485 0.000 1.159 80 S CA -0.148 57.627 58.200 -0.709 0.000 0.815 80 S CB 1.173 64.200 63.200 -0.288 0.000 1.130 80 S HN 1.769 nan 8.310 nan 0.000 0.471 81 G N 0.327 109.054 108.800 -0.122 0.000 2.527 81 G HA2 -0.012 3.948 3.960 0.001 0.000 0.227 81 G HA3 -0.012 3.948 3.960 0.001 0.000 0.227 81 G C -0.741 174.273 174.900 0.191 0.000 1.291 81 G CA -0.335 44.778 45.100 0.021 0.000 0.904 81 G HN 1.053 nan 8.290 nan 0.000 0.577 82 F N 1.971 122.095 119.950 0.288 0.000 2.410 82 F HA 0.542 5.070 4.527 0.001 0.000 0.334 82 F C 1.800 177.846 175.800 0.410 0.000 1.134 82 F CA 0.023 58.211 58.000 0.314 0.000 1.227 82 F CB 0.634 39.758 39.000 0.208 0.000 1.194 82 F HN 0.466 nan 8.300 nan 0.000 0.571 83 R N 1.654 122.459 120.500 0.508 0.000 2.694 83 R HA 0.138 4.478 4.340 0.001 0.000 0.268 83 R C 0.011 176.508 176.300 0.329 0.000 1.061 83 R CA -0.525 55.763 56.100 0.313 0.000 1.133 83 R CB 0.230 30.613 30.300 0.138 0.000 1.020 83 R HN 0.695 nan 8.270 nan 0.000 0.475 84 N N -0.929 117.909 118.700 0.231 0.000 2.681 84 N HA 0.058 4.798 4.740 0.001 0.000 0.311 84 N C 0.103 175.585 175.510 -0.046 0.000 1.303 84 N CA -0.677 52.458 53.050 0.141 0.000 0.926 84 N CB 0.400 38.964 38.487 0.129 0.000 1.136 84 N HN 0.454 nan 8.380 nan 0.000 0.592 85 S N -2.925 112.681 115.700 -0.157 0.000 2.557 85 S HA 0.204 4.675 4.470 0.001 0.000 0.223 85 S C -0.735 173.640 174.600 -0.374 0.000 0.969 85 S CA -0.557 57.339 58.200 -0.505 0.000 0.927 85 S CB -0.492 62.638 63.200 -0.116 0.000 0.806 85 S HN 0.464 nan 8.310 nan 0.000 0.489 86 D N 2.791 123.081 120.400 -0.183 0.000 2.249 86 D HA 0.483 5.123 4.640 0.001 0.000 0.246 86 D C 0.059 176.295 176.300 -0.107 0.000 1.114 86 D CA -0.072 53.904 54.000 -0.041 0.000 0.854 86 D CB 0.850 41.658 40.800 0.013 0.000 1.132 86 D HN 0.193 nan 8.370 nan 0.000 0.461 87 R N 1.726 122.215 120.500 -0.018 0.000 2.698 87 R HA 0.525 4.865 4.340 0.001 0.000 0.275 87 R C -0.735 175.719 176.300 0.256 0.000 1.001 87 R CA -0.858 55.241 56.100 -0.002 0.000 0.896 87 R CB 2.301 32.489 30.300 -0.187 0.000 1.218 87 R HN 0.419 nan 8.270 nan 0.000 0.462 88 I N 2.518 123.229 120.570 0.234 0.000 2.377 88 I HA 0.299 4.470 4.170 0.001 0.000 0.293 88 I C -0.973 175.360 176.117 0.359 0.000 0.987 88 I CA -0.898 60.613 61.300 0.352 0.000 1.185 88 I CB 0.954 39.118 38.000 0.274 0.000 1.341 88 I HN 0.226 nan 8.210 nan 0.000 0.455 89 L N 9.010 130.473 121.223 0.399 0.000 2.325 89 L HA 0.448 4.788 4.340 0.001 0.000 0.281 89 L C -1.123 176.135 176.870 0.647 0.000 1.004 89 L CA -0.614 54.455 54.840 0.382 0.000 0.823 89 L CB 1.108 43.226 42.059 0.098 0.000 1.236 89 L HN 0.530 nan 8.230 nan 0.000 0.415 90 Y N 0.792 121.352 120.300 0.433 0.000 2.442 90 Y HA 0.721 5.271 4.550 0.000 0.000 0.344 90 Y C 0.113 175.973 175.900 -0.066 0.000 0.976 90 Y CA -1.467 56.794 58.100 0.268 0.000 1.040 90 Y CB 1.071 39.671 38.460 0.234 0.000 1.228 90 Y HN 0.557 nan 8.280 nan 0.000 0.451 91 S N 0.755 116.142 115.700 -0.523 0.000 2.681 91 S HA 0.318 4.788 4.470 0.001 0.000 0.270 91 S C 0.730 174.786 174.600 -0.907 0.000 1.209 91 S CA -0.120 57.410 58.200 -1.116 0.000 0.988 91 S CB 1.102 63.396 63.200 -1.509 0.000 1.006 91 S HN 0.842 nan 8.310 nan 0.000 0.558 92 S N 0.321 115.505 115.700 -0.859 0.000 2.447 92 S HA -0.074 4.396 4.470 0.001 0.000 0.233 92 S C 0.695 174.755 174.600 -0.899 0.000 1.006 92 S CA 0.808 58.532 58.200 -0.794 0.000 0.957 92 S CB -0.692 62.222 63.200 -0.477 0.000 0.773 92 S HN 0.904 nan 8.310 nan 0.000 0.507 93 D N -0.858 119.121 120.400 -0.703 0.000 2.424 93 D HA 0.075 4.715 4.640 0.001 0.000 0.220 93 D C -0.385 175.777 176.300 -0.231 0.000 1.150 93 D CA -0.745 53.014 54.000 -0.401 0.000 0.831 93 D CB -1.193 39.483 40.800 -0.206 0.000 0.981 93 D HN 0.555 nan 8.370 nan 0.000 0.500 94 W N 0.359 121.651 121.300 -0.014 0.000 4.435 94 W HA -0.231 4.429 4.660 0.000 0.000 0.351 94 W C -0.480 176.077 176.519 0.062 0.000 1.319 94 W CA -0.406 56.977 57.345 0.064 0.000 0.791 94 W CB -2.346 27.178 29.460 0.107 0.000 2.419 94 W HN 0.058 nan 8.180 nan 0.000 1.406 95 L N 1.966 123.236 121.223 0.079 0.000 2.349 95 L HA 0.472 4.813 4.340 0.001 0.000 0.275 95 L C 0.983 178.050 176.870 0.328 0.000 1.115 95 L CA -0.629 54.327 54.840 0.194 0.000 0.820 95 L CB 0.358 42.578 42.059 0.269 0.000 1.135 95 L HN -0.078 nan 8.230 nan 0.000 0.445 96 I N 2.649 123.362 120.570 0.239 0.000 2.436 96 I HA 0.394 4.564 4.170 0.001 0.000 0.289 96 I C -0.960 175.181 176.117 0.040 0.000 1.010 96 I CA -0.547 60.919 61.300 0.276 0.000 1.098 96 I CB 1.689 39.828 38.000 0.231 0.000 1.266 96 I HN 0.459 nan 8.210 nan 0.000 0.434 97 Y N 4.120 124.584 120.300 0.273 0.000 2.545 97 Y HA 0.487 5.037 4.550 0.000 0.000 0.348 97 Y C -0.065 175.946 175.900 0.184 0.000 1.002 97 Y CA -0.837 57.367 58.100 0.173 0.000 1.039 97 Y CB 2.454 40.957 38.460 0.072 0.000 1.271 97 Y HN 0.517 nan 8.280 nan 0.000 0.467 98 K N -0.390 120.169 120.400 0.264 0.000 2.340 98 K HA 0.850 5.170 4.320 0.001 0.000 0.244 98 K C -1.256 175.432 176.600 0.146 0.000 0.973 98 K CA -0.746 55.619 56.287 0.130 0.000 0.828 98 K CB 2.378 34.639 32.500 -0.399 0.000 1.226 98 K HN 0.548 nan 8.250 nan 0.000 0.437 99 T N -0.130 114.464 114.554 0.067 0.000 2.912 99 T HA 0.377 4.727 4.350 0.001 0.000 0.299 99 T C -0.467 174.185 174.700 -0.081 0.000 1.052 99 T CA -0.287 61.726 62.100 -0.145 0.000 0.996 99 T CB 1.456 70.051 68.868 -0.456 0.000 1.070 99 T HN 0.851 nan 8.240 nan 0.000 0.465 100 T N -0.073 114.411 114.554 -0.117 0.000 3.332 100 T HA 0.270 4.621 4.350 0.001 0.000 0.304 100 T C 0.043 174.691 174.700 -0.087 0.000 0.971 100 T CA 0.048 62.121 62.100 -0.045 0.000 0.954 100 T CB -0.059 68.814 68.868 0.007 0.000 1.175 100 T HN 0.621 nan 8.240 nan 0.000 0.519 101 D N -0.252 120.059 120.400 -0.148 0.000 2.673 101 D HA 0.129 4.769 4.640 0.001 0.000 0.278 101 D C 0.015 176.300 176.300 -0.024 0.000 1.393 101 D CA -0.597 53.356 54.000 -0.077 0.000 0.805 101 D CB -1.217 39.533 40.800 -0.083 0.000 1.110 101 D HN 0.486 nan 8.370 nan 0.000 0.476 102 H N 0.127 119.069 119.070 -0.213 0.000 2.827 102 H HA -0.239 4.317 4.556 0.000 0.000 0.330 102 H C -0.456 174.850 175.328 -0.037 0.000 1.236 102 H CA 0.683 56.614 56.048 -0.195 0.000 1.165 102 H CB -1.964 27.801 29.762 0.005 0.000 1.532 102 H HN 0.227 nan 8.280 nan 0.000 0.434 103 Y N -3.051 117.160 120.300 -0.149 0.000 4.538 103 Y HA -0.443 4.108 4.550 0.001 0.000 0.225 103 Y C 1.784 177.431 175.900 -0.422 0.000 1.074 103 Y CA 1.294 59.188 58.100 -0.343 0.000 1.942 103 Y CB -2.075 36.463 38.460 0.129 0.000 1.618 103 Y HN 0.641 nan 8.280 nan 0.000 0.642 104 Q N 0.284 119.950 119.800 -0.224 0.000 1.990 104 Q HA -0.050 4.291 4.340 0.001 0.000 0.200 104 Q C 1.186 177.014 176.000 -0.288 0.000 0.980 104 Q CA 1.798 57.512 55.803 -0.148 0.000 0.832 104 Q CB 0.075 28.767 28.738 -0.076 0.000 0.897 104 Q HN 0.645 nan 8.270 nan 0.000 0.427 105 T N -2.151 112.128 114.554 -0.458 0.000 2.906 105 T HA 0.647 4.997 4.350 0.001 0.000 0.295 105 T C -0.929 173.420 174.700 -0.585 0.000 1.075 105 T CA -0.850 61.034 62.100 -0.360 0.000 1.005 105 T CB 1.400 70.191 68.868 -0.129 0.000 1.136 105 T HN -0.000 nan 8.240 nan 0.000 0.498 106 F N 0.513 120.454 119.950 -0.015 0.000 2.588 106 F HA 0.746 5.274 4.527 0.002 0.000 0.314 106 F C 0.349 176.208 175.800 0.098 0.000 1.069 106 F CA -0.676 57.332 58.000 0.014 0.000 0.931 106 F CB 2.794 41.750 39.000 -0.073 0.000 1.260 106 F HN 0.957 nan 8.300 nan 0.000 0.465 107 T N -1.068 113.695 114.554 0.347 0.000 2.916 107 T HA 0.379 4.730 4.350 0.001 0.000 0.298 107 T C -1.048 173.734 174.700 0.138 0.000 1.031 107 T CA -1.117 61.114 62.100 0.219 0.000 0.993 107 T CB 1.847 70.748 68.868 0.055 0.000 1.045 107 T HN 0.680 nan 8.240 nan 0.000 0.454 108 K N 2.632 123.004 120.400 -0.047 0.000 2.412 108 K HA 0.299 4.620 4.320 0.001 0.000 0.281 108 K C 0.729 177.191 176.600 -0.229 0.000 1.027 108 K CA -0.307 55.696 56.287 -0.473 0.000 0.989 108 K CB 0.230 32.493 32.500 -0.395 0.000 0.935 108 K HN 0.776 nan 8.250 nan 0.000 0.475 109 I N 0.197 120.636 120.570 -0.219 0.000 4.471 109 I HA 0.279 4.449 4.170 0.001 0.000 0.326 109 I C 0.279 176.362 176.117 -0.057 0.000 1.300 109 I CA -0.590 60.652 61.300 -0.098 0.000 1.237 109 I CB 0.430 38.397 38.000 -0.055 0.000 1.195 109 I HN 0.296 nan 8.210 nan 0.000 0.427 110 R N 0.000 120.456 120.500 -0.073 0.000 2.786 110 R HA 0.000 4.340 4.340 0.001 0.000 0.208 110 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 110 R CB 0.000 30.330 30.300 0.051 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535