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 1goy_1_A DATA FIRST_RESID 2 DATA SEQUENCE VINTFDGVAD YLIRYKRLPN DYITKSQASA LGWVASKGDL AEVAPGKSIG DATA SEQUENCE GDVFSNREGR LPSAGSRTWR EADINYVSGF RNADRLVYSS DWLIYKTTDH DATA SEQUENCE YATFTRIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.061 176.094 -0.055 0.000 1.182 2 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 2 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 3 I N 3.087 123.618 120.570 -0.064 0.000 2.310 3 I HA 0.517 4.687 4.170 0.000 0.000 0.287 3 I C 0.156 176.283 176.117 0.017 0.000 1.073 3 I CA -0.016 61.268 61.300 -0.027 0.000 1.216 3 I CB 0.849 38.814 38.000 -0.058 0.000 1.415 3 I HN 0.863 nan 8.210 nan 0.000 0.480 4 N N 3.094 121.798 118.700 0.006 0.000 2.301 4 N HA 0.029 4.769 4.740 0.000 0.000 0.247 4 N C -0.147 175.341 175.510 -0.037 0.000 1.347 4 N CA -0.405 52.660 53.050 0.025 0.000 0.844 4 N CB 0.188 38.642 38.487 -0.056 0.000 1.332 4 N HN 0.425 nan 8.380 nan 0.000 0.494 5 T N -3.125 111.408 114.554 -0.035 0.000 2.944 5 T HA 0.470 4.821 4.350 0.000 0.000 0.284 5 T C 1.119 175.783 174.700 -0.059 0.000 1.010 5 T CA -0.671 61.376 62.100 -0.089 0.000 1.025 5 T CB 0.644 69.513 68.868 0.002 0.000 1.079 5 T HN -0.076 nan 8.240 nan 0.000 0.516 6 F N 0.647 120.642 119.950 0.075 0.000 2.063 6 F HA -0.172 4.355 4.527 0.000 0.000 0.298 6 F C 2.545 178.385 175.800 0.066 0.000 1.109 6 F CA 1.744 59.788 58.000 0.075 0.000 1.212 6 F CB -0.349 38.691 39.000 0.067 0.000 0.973 6 F HN 0.602 nan 8.300 nan 0.000 0.480 7 D N -0.233 120.313 120.400 0.243 0.000 2.117 7 D HA -0.100 4.541 4.640 0.000 0.000 0.198 7 D C 2.454 178.825 176.300 0.119 0.000 0.982 7 D CA 1.462 55.554 54.000 0.153 0.000 0.828 7 D CB -0.789 40.081 40.800 0.117 0.000 0.967 7 D HN 0.363 nan 8.370 nan 0.000 0.464 8 G N 0.964 109.827 108.800 0.104 0.000 2.418 8 G HA2 -0.194 3.767 3.960 0.000 0.000 0.217 8 G HA3 -0.194 3.767 3.960 0.000 0.000 0.217 8 G C 1.869 176.840 174.900 0.118 0.000 1.158 8 G CA 0.616 45.776 45.100 0.099 0.000 0.771 8 G HN 0.209 nan 8.290 nan 0.000 0.545 9 V N 1.324 121.294 119.914 0.093 0.000 2.453 9 V HA -0.005 4.116 4.120 0.000 0.000 0.247 9 V C 3.258 179.394 176.094 0.070 0.000 1.048 9 V CA 1.693 64.029 62.300 0.060 0.000 1.049 9 V CB -0.615 31.207 31.823 -0.000 0.000 0.672 9 V HN 0.470 nan 8.190 nan 0.000 0.457 10 A N 0.232 123.111 122.820 0.098 0.000 1.858 10 A HA -0.259 4.061 4.320 0.000 0.000 0.216 10 A C 2.007 179.631 177.584 0.066 0.000 1.190 10 A CA 2.119 54.212 52.037 0.093 0.000 0.617 10 A CB -0.674 18.402 19.000 0.127 0.000 0.827 10 A HN 0.511 nan 8.150 nan 0.000 0.443 11 D N -1.900 118.545 120.400 0.076 0.000 2.144 11 D HA -0.144 4.496 4.640 0.000 0.000 0.199 11 D C 1.657 177.983 176.300 0.042 0.000 0.984 11 D CA 1.362 55.386 54.000 0.040 0.000 0.834 11 D CB -0.384 40.445 40.800 0.049 0.000 0.955 11 D HN 0.646 nan 8.370 nan 0.000 0.465 12 Y N 1.097 121.400 120.300 0.005 0.000 2.200 12 Y HA -0.119 4.431 4.550 0.001 0.000 0.290 12 Y C 2.291 178.191 175.900 -0.001 0.000 1.137 12 Y CA 1.048 59.192 58.100 0.074 0.000 1.163 12 Y CB -0.178 38.345 38.460 0.106 0.000 0.988 12 Y HN -0.112 nan 8.280 nan 0.000 0.518 13 L N -0.446 120.847 121.223 0.116 0.000 2.012 13 L HA -0.312 4.028 4.340 0.000 0.000 0.210 13 L C 2.279 178.952 176.870 -0.328 0.000 1.073 13 L CA 1.157 55.953 54.840 -0.074 0.000 0.748 13 L CB -0.614 41.390 42.059 -0.093 0.000 0.891 13 L HN 0.306 nan 8.230 nan 0.000 0.431 14 I N -0.388 120.030 120.570 -0.253 0.000 2.179 14 I HA -0.310 3.860 4.170 0.000 0.000 0.242 14 I C 2.700 178.543 176.117 -0.457 0.000 1.088 14 I CA 1.557 62.642 61.300 -0.359 0.000 1.357 14 I CB -1.030 36.860 38.000 -0.182 0.000 1.051 14 I HN 0.360 nan 8.210 nan 0.000 0.409 15 R N -0.056 120.184 120.500 -0.433 0.000 2.073 15 R HA -0.169 4.171 4.340 0.000 0.000 0.229 15 R C 1.969 177.763 176.300 -0.843 0.000 1.120 15 R CA 1.641 57.350 56.100 -0.652 0.000 0.967 15 R CB -0.022 29.818 30.300 -0.766 0.000 0.862 15 R HN 0.274 nan 8.270 nan 0.000 0.436 16 Y N -0.291 119.742 120.300 -0.444 0.000 2.430 16 Y HA 0.278 4.828 4.550 0.000 0.000 0.248 16 Y C 0.313 176.047 175.900 -0.277 0.000 1.108 16 Y CA -0.365 57.510 58.100 -0.374 0.000 1.264 16 Y CB 0.913 39.081 38.460 -0.486 0.000 1.172 16 Y HN -0.103 nan 8.280 nan 0.000 0.520 17 K N 0.753 120.983 120.400 -0.285 0.000 3.281 17 K HA -0.206 4.114 4.320 0.000 0.000 0.295 17 K C -0.261 176.393 176.600 0.091 0.000 1.233 17 K CA 1.003 57.071 56.287 -0.364 0.000 0.866 17 K CB -1.941 30.383 32.500 -0.294 0.000 1.265 17 K HN 0.649 nan 8.250 nan 0.000 0.482 18 R N -1.247 119.333 120.500 0.133 0.000 2.752 18 R HA 0.611 4.952 4.340 0.000 0.000 0.271 18 R C -0.376 176.040 176.300 0.193 0.000 1.026 18 R CA -1.201 55.018 56.100 0.199 0.000 0.901 18 R CB 0.821 31.234 30.300 0.188 0.000 1.243 18 R HN -0.058 nan 8.270 nan 0.000 0.463 19 L N 1.295 122.571 121.223 0.088 0.000 2.452 19 L HA 0.360 4.701 4.340 0.000 0.000 0.267 19 L C -1.886 174.971 176.870 -0.022 0.000 1.188 19 L CA -1.969 52.840 54.840 -0.052 0.000 0.821 19 L CB 0.387 42.330 42.059 -0.194 0.000 1.102 19 L HN 0.447 nan 8.230 nan 0.000 0.470 20 P HA 0.041 nan 4.420 nan 0.000 0.271 20 P C -0.275 176.956 177.300 -0.115 0.000 1.238 20 P CA -0.058 62.662 63.100 -0.633 0.000 0.794 20 P CB 0.366 31.637 31.700 -0.714 0.000 0.959 21 N N 0.120 118.741 118.700 -0.133 0.000 2.519 21 N HA -0.149 4.592 4.740 0.000 0.000 0.186 21 N C 0.894 176.374 175.510 -0.051 0.000 1.062 21 N CA 0.707 53.728 53.050 -0.049 0.000 0.910 21 N CB -0.415 38.040 38.487 -0.053 0.000 0.958 21 N HN 0.584 nan 8.380 nan 0.000 0.445 22 D N -0.543 119.799 120.400 -0.097 0.000 2.340 22 D HA -0.111 4.529 4.640 0.000 0.000 0.220 22 D C -0.364 175.741 176.300 -0.325 0.000 1.039 22 D CA 0.087 53.965 54.000 -0.204 0.000 0.866 22 D CB -0.075 40.561 40.800 -0.273 0.000 0.913 22 D HN 0.235 nan 8.370 nan 0.000 0.523 23 Y N 1.102 121.359 120.300 -0.072 0.000 2.334 23 Y HA 0.423 4.973 4.550 0.001 0.000 0.328 23 Y C 0.680 176.556 175.900 -0.039 0.000 1.130 23 Y CA -0.931 57.138 58.100 -0.051 0.000 1.163 23 Y CB 1.453 39.895 38.460 -0.030 0.000 1.207 23 Y HN -0.072 nan 8.280 nan 0.000 0.471 24 I N -0.580 120.040 120.570 0.083 0.000 2.686 24 I HA 0.604 4.775 4.170 0.000 0.000 0.295 24 I C -0.157 175.976 176.117 0.028 0.000 1.114 24 I CA -1.095 60.228 61.300 0.037 0.000 1.038 24 I CB 2.124 40.111 38.000 -0.021 0.000 1.238 24 I HN 0.567 nan 8.210 nan 0.000 0.420 25 T N 1.002 115.584 114.554 0.046 0.000 2.726 25 T HA 0.267 4.618 4.350 0.000 0.000 0.294 25 T C 0.858 175.562 174.700 0.007 0.000 1.013 25 T CA -0.284 61.843 62.100 0.045 0.000 0.996 25 T CB 1.189 70.097 68.868 0.067 0.000 1.016 25 T HN 0.807 nan 8.240 nan 0.000 0.529 26 K N 0.370 120.788 120.400 0.031 0.000 2.032 26 K HA -0.139 4.181 4.320 0.000 0.000 0.209 26 K C 2.837 179.537 176.600 0.167 0.000 1.048 26 K CA 1.777 58.113 56.287 0.081 0.000 0.927 26 K CB -0.439 32.163 32.500 0.170 0.000 0.712 26 K HN 0.785 nan 8.250 nan 0.000 0.441 27 S N 0.638 116.416 115.700 0.130 0.000 2.382 27 S HA -0.229 4.241 4.470 0.000 0.000 0.228 27 S C 2.133 176.796 174.600 0.105 0.000 1.027 27 S CA 1.289 59.562 58.200 0.121 0.000 0.991 27 S CB -0.213 63.040 63.200 0.088 0.000 0.823 27 S HN 0.217 nan 8.310 nan 0.000 0.469 28 Q N 2.192 122.039 119.800 0.077 0.000 2.050 28 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 28 Q C 2.248 178.291 176.000 0.071 0.000 0.980 28 Q CA 2.052 57.892 55.803 0.061 0.000 0.840 28 Q CB -1.109 27.653 28.738 0.040 0.000 0.898 28 Q HN 0.647 nan 8.270 nan 0.000 0.424 29 A N -0.479 122.376 122.820 0.058 0.000 1.883 29 A HA -0.204 4.116 4.320 0.000 0.000 0.217 29 A C 2.348 180.107 177.584 0.292 0.000 1.186 29 A CA 2.004 54.089 52.037 0.081 0.000 0.624 29 A CB -0.953 17.954 19.000 -0.155 0.000 0.822 29 A HN 0.447 nan 8.150 nan 0.000 0.444 30 S N -0.166 115.747 115.700 0.355 0.000 2.368 30 S HA -0.067 4.403 4.470 0.000 0.000 0.225 30 S C 2.281 176.976 174.600 0.157 0.000 1.030 30 S CA 1.211 59.582 58.200 0.285 0.000 0.999 30 S CB -0.502 62.833 63.200 0.224 0.000 0.844 30 S HN 0.825 nan 8.310 nan 0.000 0.459 31 A N 1.142 124.036 122.820 0.123 0.000 1.972 31 A HA 0.016 4.336 4.320 0.000 0.000 0.219 31 A C 1.916 179.546 177.584 0.077 0.000 1.169 31 A CA 1.075 53.161 52.037 0.082 0.000 0.635 31 A CB -0.596 18.444 19.000 0.066 0.000 0.810 31 A HN 0.492 nan 8.150 nan 0.000 0.446 32 L N -1.785 119.495 121.223 0.095 0.000 2.554 32 L HA 0.206 4.546 4.340 0.000 0.000 0.226 32 L C 1.684 178.610 176.870 0.093 0.000 1.137 32 L CA 0.599 55.488 54.840 0.082 0.000 0.863 32 L CB -0.066 42.035 42.059 0.071 0.000 0.985 32 L HN 0.580 nan 8.230 nan 0.000 0.451 33 G N -1.448 107.420 108.800 0.114 0.000 2.192 33 G HA2 -0.277 3.683 3.960 0.000 0.000 0.193 33 G HA3 -0.277 3.683 3.960 0.000 0.000 0.193 33 G C -0.155 174.826 174.900 0.134 0.000 0.999 33 G CA -0.409 44.749 45.100 0.097 0.000 0.659 33 G HN 0.252 nan 8.290 nan 0.000 0.503 34 W N 1.755 123.059 121.300 0.007 0.000 2.251 34 W HA 0.532 5.192 4.660 -0.000 0.000 0.327 34 W C 0.248 176.775 176.519 0.014 0.000 1.361 34 W CA -0.122 57.227 57.345 0.006 0.000 1.234 34 W CB 0.999 30.458 29.460 -0.001 0.000 1.212 34 W HN 0.677 nan 8.180 nan 0.000 0.557 35 V N 6.847 126.323 119.914 -0.730 0.000 2.531 35 V HA 0.760 4.880 4.120 0.000 0.000 0.301 35 V C -0.064 175.352 176.094 -1.130 0.000 1.034 35 V CA -0.853 60.951 62.300 -0.827 0.000 0.865 35 V CB 0.887 32.506 31.823 -0.339 0.000 0.995 35 V HN 1.038 nan 8.190 nan 0.000 0.424 36 A N 4.633 126.702 122.820 -1.251 0.000 2.553 36 A HA 0.518 4.839 4.320 0.000 0.000 0.258 36 A C 1.255 178.687 177.584 -0.253 0.000 1.069 36 A CA 1.111 52.736 52.037 -0.686 0.000 0.767 36 A CB -0.502 18.242 19.000 -0.426 0.000 0.997 36 A HN 2.115 nan 8.150 nan 0.000 0.512 37 S N 0.609 116.292 115.700 -0.028 0.000 1.732 37 S HA -0.116 4.354 4.470 0.000 0.000 0.248 37 S C 1.441 176.192 174.600 0.252 0.000 1.076 37 S CA 0.964 59.226 58.200 0.104 0.000 1.222 37 S CB -1.019 62.187 63.200 0.010 0.000 1.485 37 S HN 0.826 nan 8.310 nan 0.000 0.552 38 K N 1.119 121.586 120.400 0.111 0.000 2.228 38 K HA 0.194 4.514 4.320 0.000 0.000 0.202 38 K C 1.429 178.056 176.600 0.045 0.000 1.051 38 K CA 0.899 57.241 56.287 0.091 0.000 0.960 38 K CB -0.324 32.157 32.500 -0.032 0.000 0.743 38 K HN 0.739 nan 8.250 nan 0.000 0.458 39 G N 3.627 112.476 108.800 0.082 0.000 2.273 39 G HA2 -0.229 3.731 3.960 0.000 0.000 0.280 39 G HA3 -0.229 3.731 3.960 0.000 0.000 0.280 39 G C 0.184 175.029 174.900 -0.092 0.000 1.047 39 G CA 0.835 45.825 45.100 -0.183 0.000 0.869 39 G HN 0.526 nan 8.290 nan 0.000 0.502 40 D N -0.945 119.520 120.400 0.108 0.000 2.369 40 D HA 0.121 4.761 4.640 0.000 0.000 0.211 40 D C 2.107 178.526 176.300 0.199 0.000 1.077 40 D CA 0.006 54.074 54.000 0.113 0.000 0.842 40 D CB -0.104 40.739 40.800 0.071 0.000 0.947 40 D HN 0.374 nan 8.370 nan 0.000 0.509 41 L N 1.685 123.090 121.223 0.304 0.000 2.010 41 L HA -0.233 4.107 4.340 0.000 0.000 0.219 41 L C 2.380 179.327 176.870 0.129 0.000 1.077 41 L CA 2.491 57.425 54.840 0.157 0.000 0.773 41 L CB -0.810 41.155 42.059 -0.157 0.000 0.892 41 L HN 0.148 nan 8.230 nan 0.000 0.436 42 A N -1.675 121.251 122.820 0.177 0.000 2.067 42 A HA -0.164 4.157 4.320 0.000 0.000 0.219 42 A C 2.051 179.658 177.584 0.039 0.000 1.158 42 A CA 1.678 53.772 52.037 0.095 0.000 0.661 42 A CB -0.453 18.564 19.000 0.028 0.000 0.801 42 A HN 0.562 nan 8.150 nan 0.000 0.452 43 E N -0.709 119.517 120.200 0.044 0.000 2.190 43 E HA -0.029 4.321 4.350 0.000 0.000 0.191 43 E C 1.980 178.601 176.600 0.035 0.000 0.978 43 E CA 1.193 57.608 56.400 0.026 0.000 0.839 43 E CB -0.157 29.552 29.700 0.016 0.000 0.787 43 E HN 0.574 nan 8.360 nan 0.000 0.473 44 V N -2.707 117.243 119.914 0.061 0.000 3.052 44 V HA 0.397 4.518 4.120 0.000 0.000 0.254 44 V C 1.019 177.139 176.094 0.044 0.000 1.100 44 V CA 0.710 63.047 62.300 0.061 0.000 1.112 44 V CB 0.130 32.010 31.823 0.095 0.000 0.738 44 V HN 0.090 nan 8.190 nan 0.000 0.469 45 A N 0.679 123.519 122.820 0.034 0.000 3.409 45 A HA 0.706 5.027 4.320 0.000 0.000 0.282 45 A C -2.903 174.680 177.584 -0.002 0.000 1.064 45 A CA -1.148 50.894 52.037 0.008 0.000 0.889 45 A CB 0.062 19.055 19.000 -0.011 0.000 1.251 45 A HN 0.366 nan 8.150 nan 0.000 0.538 46 P HA 0.256 nan 4.420 nan 0.000 0.262 46 P C 1.219 178.499 177.300 -0.033 0.000 1.182 46 P CA 2.303 65.394 63.100 -0.015 0.000 0.761 46 P CB 0.711 32.399 31.700 -0.019 0.000 0.795 47 G N 1.429 110.203 108.800 -0.043 0.000 2.148 47 G HA2 -0.222 3.739 3.960 0.000 0.000 0.254 47 G HA3 -0.222 3.739 3.960 0.000 0.000 0.254 47 G C 0.128 174.972 174.900 -0.094 0.000 0.981 47 G CA -0.072 44.986 45.100 -0.070 0.000 0.670 47 G HN 0.484 nan 8.290 nan 0.000 0.528 48 K N 0.232 120.589 120.400 -0.073 0.000 2.123 48 K HA 0.771 5.091 4.320 0.000 0.000 0.248 48 K C -0.198 176.315 176.600 -0.145 0.000 0.969 48 K CA -0.433 55.772 56.287 -0.136 0.000 0.882 48 K CB 1.852 34.285 32.500 -0.111 0.000 1.080 48 K HN 0.121 nan 8.250 nan 0.000 0.441 49 S N 0.743 116.247 115.700 -0.327 0.000 2.570 49 S HA 0.531 5.001 4.470 0.000 0.000 0.286 49 S C -0.021 174.415 174.600 -0.274 0.000 1.099 49 S CA -0.766 57.221 58.200 -0.354 0.000 0.913 49 S CB 1.339 64.203 63.200 -0.562 0.000 1.085 49 S HN 0.380 nan 8.310 nan 0.000 0.480 50 I N 2.063 122.482 120.570 -0.251 0.000 2.474 50 I HA 0.615 4.785 4.170 0.000 0.000 0.287 50 I C 0.789 177.005 176.117 0.165 0.000 1.048 50 I CA 0.331 61.549 61.300 -0.138 0.000 1.383 50 I CB 1.043 38.829 38.000 -0.357 0.000 1.412 50 I HN 0.768 nan 8.210 nan 0.000 0.531 51 G N 2.478 111.413 108.800 0.225 0.000 2.411 51 G HA2 0.484 4.444 3.960 0.000 0.000 0.295 51 G HA3 0.484 4.444 3.960 0.000 0.000 0.295 51 G C -0.064 174.939 174.900 0.172 0.000 1.542 51 G CA 0.040 45.277 45.100 0.228 0.000 0.814 51 G HN 0.925 nan 8.290 nan 0.000 0.557 52 G N -0.399 108.508 108.800 0.178 0.000 2.231 52 G HA2 -0.181 3.779 3.960 0.000 0.000 0.206 52 G HA3 -0.181 3.779 3.960 0.000 0.000 0.206 52 G C -0.006 174.966 174.900 0.119 0.000 0.996 52 G CA 0.416 45.627 45.100 0.185 0.000 0.645 52 G HN 0.807 nan 8.290 nan 0.000 0.498 53 D N 0.483 120.944 120.400 0.102 0.000 2.358 53 D HA 0.398 5.038 4.640 0.000 0.000 0.244 53 D C 0.947 177.282 176.300 0.058 0.000 1.163 53 D CA -0.074 53.974 54.000 0.079 0.000 0.945 53 D CB 1.773 42.629 40.800 0.093 0.000 1.152 53 D HN 0.094 nan 8.370 nan 0.000 0.451 54 V N 1.853 121.792 119.914 0.042 0.000 2.585 54 V HA -0.048 4.072 4.120 0.000 0.000 0.296 54 V C 0.086 176.215 176.094 0.058 0.000 1.035 54 V CA 0.130 62.445 62.300 0.026 0.000 1.084 54 V CB -0.104 31.715 31.823 -0.006 0.000 0.953 54 V HN 0.316 nan 8.190 nan 0.000 0.483 55 F N 4.073 123.972 119.950 -0.086 0.000 2.388 55 F HA 0.375 4.902 4.527 0.000 0.000 0.358 55 F C 1.329 177.056 175.800 -0.122 0.000 1.122 55 F CA -0.071 57.837 58.000 -0.152 0.000 1.056 55 F CB 1.806 40.688 39.000 -0.196 0.000 1.155 55 F HN 0.500 nan 8.300 nan 0.000 0.461 56 S N 3.493 118.748 115.700 -0.742 0.000 2.428 56 S HA -0.145 4.325 4.470 0.000 0.000 0.230 56 S C 0.758 174.997 174.600 -0.602 0.000 1.014 56 S CA 0.985 58.866 58.200 -0.532 0.000 0.957 56 S CB -0.551 62.405 63.200 -0.407 0.000 0.784 56 S HN 0.827 nan 8.310 nan 0.000 0.499 57 N N 0.840 118.863 118.700 -1.129 0.000 2.740 57 N HA -0.193 4.547 4.740 0.000 0.000 0.248 57 N C 0.606 175.893 175.510 -0.373 0.000 1.062 57 N CA 0.363 53.029 53.050 -0.640 0.000 0.704 57 N CB -1.118 37.103 38.487 -0.442 0.000 0.968 57 N HN 0.412 nan 8.380 nan 0.000 0.547 58 R N -0.168 120.103 120.500 -0.383 0.000 2.096 58 R HA -0.137 4.203 4.340 0.000 0.000 0.235 58 R C 0.865 177.080 176.300 -0.142 0.000 1.127 58 R CA 1.801 57.767 56.100 -0.224 0.000 0.968 58 R CB -0.059 30.116 30.300 -0.209 0.000 0.861 58 R HN 0.463 nan 8.270 nan 0.000 0.440 59 E N -0.799 119.327 120.200 -0.122 0.000 2.481 59 E HA 0.070 4.420 4.350 0.000 0.000 0.195 59 E C 0.936 177.502 176.600 -0.057 0.000 1.047 59 E CA 0.596 56.965 56.400 -0.053 0.000 0.867 59 E CB 0.281 29.987 29.700 0.009 0.000 0.858 59 E HN 0.462 nan 8.360 nan 0.000 0.513 60 G N 1.457 110.194 108.800 -0.105 0.000 2.203 60 G HA2 -0.415 3.546 3.960 0.000 0.000 0.263 60 G HA3 -0.415 3.546 3.960 0.000 0.000 0.263 60 G C 0.863 175.693 174.900 -0.116 0.000 1.012 60 G CA 0.656 45.690 45.100 -0.110 0.000 0.749 60 G HN 0.308 nan 8.290 nan 0.000 0.512 61 R N -1.176 119.250 120.500 -0.123 0.000 2.276 61 R HA 0.267 4.607 4.340 0.000 0.000 0.203 61 R C 1.047 177.138 176.300 -0.348 0.000 1.017 61 R CA 0.465 56.501 56.100 -0.107 0.000 1.010 61 R CB 0.125 30.497 30.300 0.120 0.000 0.900 61 R HN 0.454 nan 8.270 nan 0.000 0.469 62 L N 1.341 122.234 121.223 -0.550 0.000 2.333 62 L HA 0.435 4.775 4.340 0.000 0.000 0.269 62 L C -2.264 174.390 176.870 -0.360 0.000 1.010 62 L CA -2.666 51.685 54.840 -0.815 0.000 0.818 62 L CB 1.719 42.823 42.059 -1.590 0.000 1.306 62 L HN -0.202 nan 8.230 nan 0.000 0.430 63 P HA 0.107 nan 4.420 nan 0.000 0.271 63 P C -1.119 176.274 177.300 0.155 0.000 1.216 63 P CA -0.274 62.857 63.100 0.052 0.000 0.771 63 P CB 0.798 32.584 31.700 0.143 0.000 0.864 64 S N 1.004 116.761 115.700 0.095 0.000 2.593 64 S HA 0.871 5.341 4.470 0.000 0.000 0.297 64 S C -0.448 174.194 174.600 0.070 0.000 1.112 64 S CA -0.835 57.435 58.200 0.117 0.000 1.043 64 S CB 1.863 65.101 63.200 0.063 0.000 1.054 64 S HN 0.670 nan 8.310 nan 0.000 0.516 65 A N 0.995 123.842 122.820 0.045 0.000 2.491 65 A HA 0.733 5.054 4.320 0.000 0.000 0.293 65 A C 0.165 177.739 177.584 -0.017 0.000 1.047 65 A CA -0.429 51.612 52.037 0.006 0.000 0.735 65 A CB 0.539 19.535 19.000 -0.006 0.000 1.281 65 A HN 1.427 nan 8.150 nan 0.000 0.398 66 G N 0.773 109.564 108.800 -0.016 0.000 2.134 66 G HA2 0.466 4.427 3.960 0.000 0.000 0.253 66 G HA3 0.466 4.427 3.960 0.000 0.000 0.253 66 G C 1.160 176.035 174.900 -0.040 0.000 0.960 66 G CA 1.464 46.550 45.100 -0.024 0.000 0.922 66 G HN 2.679 nan 8.290 nan 0.000 0.394 67 S N 0.933 116.604 115.700 -0.048 0.000 2.319 67 S HA -0.244 4.226 4.470 0.000 0.000 0.253 67 S C 1.208 175.742 174.600 -0.110 0.000 1.235 67 S CA 1.460 59.619 58.200 -0.068 0.000 1.388 67 S CB -1.211 nan 63.200 nan 0.000 1.723 67 S HN 1.147 nan 8.310 nan 0.000 0.611 68 R N 2.317 122.743 120.500 -0.123 0.000 2.267 68 R HA 0.493 4.833 4.340 0.000 0.000 0.319 68 R C 0.337 176.506 176.300 -0.218 0.000 1.067 68 R CA 0.762 56.726 56.100 -0.227 0.000 0.936 68 R CB 0.359 30.516 30.300 -0.240 0.000 1.006 68 R HN 0.593 nan 8.270 nan 0.000 0.452 69 T N 0.645 115.003 114.554 -0.327 0.000 2.942 69 T HA 0.585 4.935 4.350 0.000 0.000 0.289 69 T C -0.829 173.586 174.700 -0.475 0.000 1.044 69 T CA -0.812 61.148 62.100 -0.234 0.000 1.023 69 T CB 1.169 69.946 68.868 -0.152 0.000 1.123 69 T HN 0.581 nan 8.240 nan 0.000 0.512 70 W N -0.114 121.091 121.300 -0.157 0.000 2.844 70 W HA 0.729 5.389 4.660 0.000 0.000 0.340 70 W C 0.177 176.558 176.519 -0.230 0.000 1.093 70 W CA -0.988 56.244 57.345 -0.189 0.000 1.212 70 W CB 1.957 31.400 29.460 -0.030 0.000 1.422 70 W HN 0.578 nan 8.180 nan 0.000 0.515 71 R N 1.070 121.417 120.500 -0.255 0.000 2.854 71 R HA 0.588 4.929 4.340 0.000 0.000 0.271 71 R C -0.878 175.168 176.300 -0.423 0.000 0.994 71 R CA -1.162 54.699 56.100 -0.399 0.000 0.945 71 R CB 2.388 32.290 30.300 -0.663 0.000 1.194 71 R HN 0.543 nan 8.270 nan 0.000 0.476 72 E N 0.268 120.418 120.200 -0.084 0.000 2.359 72 E HA 0.794 5.144 4.350 0.000 0.000 0.266 72 E C -1.634 175.119 176.600 0.255 0.000 0.920 72 E CA -1.088 55.386 56.400 0.123 0.000 0.788 72 E CB 2.045 31.855 29.700 0.184 0.000 1.279 72 E HN 0.645 nan 8.360 nan 0.000 0.438 73 A N 1.377 124.366 122.820 0.282 0.000 2.520 73 A HA 0.553 4.874 4.320 0.000 0.000 0.298 73 A C -1.472 176.245 177.584 0.221 0.000 1.051 73 A CA -1.013 51.144 52.037 0.201 0.000 0.690 73 A CB 1.058 20.024 19.000 -0.057 0.000 1.281 73 A HN 0.588 nan 8.150 nan 0.000 0.402 74 D N 1.379 121.933 120.400 0.256 0.000 2.414 74 D HA 0.421 5.061 4.640 0.000 0.000 0.242 74 D C 0.101 176.517 176.300 0.193 0.000 1.129 74 D CA 0.626 54.736 54.000 0.183 0.000 0.885 74 D CB 0.588 41.440 40.800 0.086 0.000 1.198 74 D HN 0.320 nan 8.370 nan 0.000 0.437 75 I N 2.261 122.856 120.570 0.042 0.000 2.603 75 I HA 0.182 4.353 4.170 0.000 0.000 0.300 75 I C 0.534 176.574 176.117 -0.127 0.000 1.017 75 I CA -0.616 60.594 61.300 -0.150 0.000 1.098 75 I CB 1.545 39.165 38.000 -0.634 0.000 1.279 75 I HN 0.391 nan 8.210 nan 0.000 0.437 76 N N 2.349 120.963 118.700 -0.143 0.000 2.708 76 N HA -0.296 4.444 4.740 0.000 0.000 0.251 76 N C -0.329 175.172 175.510 -0.015 0.000 1.123 76 N CA 0.768 53.762 53.050 -0.093 0.000 0.739 76 N CB -1.674 36.751 38.487 -0.105 0.000 1.113 76 N HN 0.634 nan 8.380 nan 0.000 0.561 77 Y N 0.364 120.610 120.300 -0.091 0.000 2.411 77 Y HA 0.253 4.804 4.550 0.001 0.000 0.333 77 Y C 1.267 177.112 175.900 -0.092 0.000 1.186 77 Y CA 0.262 58.316 58.100 -0.077 0.000 1.381 77 Y CB 0.778 39.187 38.460 -0.085 0.000 1.273 77 Y HN -0.125 nan 8.280 nan 0.000 0.546 78 V N 2.467 121.798 119.914 -0.973 0.000 3.442 78 V HA 0.218 4.338 4.120 0.000 0.000 0.205 78 V C -0.244 175.285 176.094 -0.942 0.000 1.320 78 V CA 0.815 62.705 62.300 -0.683 0.000 1.306 78 V CB 0.443 32.054 31.823 -0.352 0.000 1.267 78 V HN 0.817 nan 8.190 nan 0.000 0.538 79 S N -1.652 113.475 115.700 -0.956 0.000 2.636 79 S HA 0.739 5.209 4.470 0.000 0.000 0.268 79 S C -0.049 174.367 174.600 -0.306 0.000 1.159 79 S CA 0.229 58.087 58.200 -0.570 0.000 0.815 79 S CB 1.473 64.521 63.200 -0.253 0.000 1.130 79 S HN 1.888 nan 8.310 nan 0.000 0.471 80 G N 0.431 109.192 108.800 -0.066 0.000 2.584 80 G HA2 -0.078 3.882 3.960 0.000 0.000 0.229 80 G HA3 -0.078 3.882 3.960 0.000 0.000 0.229 80 G C -0.572 174.356 174.900 0.046 0.000 1.320 80 G CA -0.386 44.640 45.100 -0.123 0.000 0.891 80 G HN 1.180 nan 8.290 nan 0.000 0.573 81 F N 2.007 122.083 119.950 0.210 0.000 2.578 81 F HA 0.331 4.858 4.527 -0.001 0.000 0.376 81 F C 1.872 177.837 175.800 0.275 0.000 1.085 81 F CA 0.106 58.231 58.000 0.208 0.000 1.260 81 F CB 0.432 39.504 39.000 0.120 0.000 1.095 81 F HN 0.400 nan 8.300 nan 0.000 0.573 82 R N 2.406 123.151 120.500 0.410 0.000 2.698 82 R HA -0.017 4.323 4.340 0.000 0.000 0.266 82 R C 0.293 176.733 176.300 0.233 0.000 1.026 82 R CA -0.258 55.992 56.100 0.250 0.000 1.102 82 R CB 0.208 30.565 30.300 0.095 0.000 0.978 82 R HN 0.715 nan 8.270 nan 0.000 0.436 83 N N 1.072 119.898 118.700 0.211 0.000 2.531 83 N HA 0.200 4.940 4.740 0.000 0.000 0.301 83 N C -0.231 175.333 175.510 0.090 0.000 1.310 83 N CA -0.334 52.800 53.050 0.140 0.000 0.949 83 N CB 0.339 38.907 38.487 0.136 0.000 1.111 83 N HN 0.475 nan 8.380 nan 0.000 0.565 84 A N -1.731 121.129 122.820 0.067 0.000 2.500 84 A HA 0.251 4.571 4.320 0.000 0.000 0.267 84 A C -0.745 176.865 177.584 0.044 0.000 1.290 84 A CA -0.380 51.690 52.037 0.055 0.000 0.928 84 A CB -0.554 18.460 19.000 0.022 0.000 1.066 84 A HN 0.555 nan 8.150 nan 0.000 0.516 85 D N 1.636 122.085 120.400 0.082 0.000 2.280 85 D HA 0.469 5.109 4.640 0.000 0.000 0.243 85 D C 0.041 176.411 176.300 0.116 0.000 1.129 85 D CA 0.264 54.352 54.000 0.147 0.000 0.848 85 D CB 0.838 41.696 40.800 0.096 0.000 1.107 85 D HN 0.156 nan 8.370 nan 0.000 0.471 86 R N 1.792 122.406 120.500 0.190 0.000 2.698 86 R HA 0.474 4.815 4.340 0.000 0.000 0.275 86 R C -1.055 175.478 176.300 0.390 0.000 1.001 86 R CA -1.102 55.115 56.100 0.195 0.000 0.896 86 R CB 1.904 32.220 30.300 0.026 0.000 1.218 86 R HN 0.261 nan 8.270 nan 0.000 0.462 87 L N 1.869 123.317 121.223 0.375 0.000 2.295 87 L HA 0.460 4.801 4.340 0.000 0.000 0.285 87 L C -0.839 176.277 176.870 0.409 0.000 1.035 87 L CA -0.566 54.533 54.840 0.432 0.000 0.806 87 L CB 1.845 44.129 42.059 0.376 0.000 1.214 87 L HN 0.345 nan 8.230 nan 0.000 0.426 88 V N 5.887 126.036 119.914 0.393 0.000 2.448 88 V HA 0.502 4.623 4.120 0.000 0.000 0.295 88 V C -1.037 175.371 176.094 0.524 0.000 1.025 88 V CA -0.591 61.866 62.300 0.261 0.000 0.859 88 V CB 1.286 33.020 31.823 -0.148 0.000 0.988 88 V HN 0.680 nan 8.190 nan 0.000 0.431 89 Y N 2.031 122.571 120.300 0.400 0.000 2.457 89 Y HA 0.824 5.374 4.550 0.000 0.000 0.343 89 Y C 0.029 175.902 175.900 -0.045 0.000 0.994 89 Y CA -0.975 57.286 58.100 0.269 0.000 1.031 89 Y CB 1.596 40.181 38.460 0.208 0.000 1.246 89 Y HN 0.583 nan 8.280 nan 0.000 0.449 90 S N 0.698 116.118 115.700 -0.467 0.000 2.687 90 S HA 0.294 4.764 4.470 0.000 0.000 0.283 90 S C 0.842 174.875 174.600 -0.945 0.000 1.170 90 S CA -0.113 57.399 58.200 -1.146 0.000 1.008 90 S CB 1.304 63.493 63.200 -1.685 0.000 1.026 90 S HN 0.997 nan 8.310 nan 0.000 0.541 91 S N 0.437 115.609 115.700 -0.880 0.000 2.419 91 S HA -0.147 4.324 4.470 0.000 0.000 0.235 91 S C 0.762 174.836 174.600 -0.877 0.000 1.019 91 S CA 1.134 58.854 58.200 -0.801 0.000 0.982 91 S CB -0.864 62.054 63.200 -0.470 0.000 0.789 91 S HN 0.911 nan 8.310 nan 0.000 0.490 92 D N -0.826 119.167 120.400 -0.679 0.000 2.358 92 D HA 0.083 4.723 4.640 0.000 0.000 0.224 92 D C -0.250 175.904 176.300 -0.244 0.000 1.123 92 D CA -0.635 53.131 54.000 -0.391 0.000 0.833 92 D CB -1.280 39.401 40.800 -0.198 0.000 0.946 92 D HN 0.631 nan 8.370 nan 0.000 0.505 93 W N 0.015 121.266 121.300 -0.081 0.000 4.141 93 W HA -0.238 4.422 4.660 0.000 0.000 0.336 93 W C -0.413 176.111 176.519 0.009 0.000 1.258 93 W CA -0.429 56.908 57.345 -0.015 0.000 0.747 93 W CB -2.320 27.134 29.460 -0.011 0.000 2.338 93 W HN 0.067 nan 8.180 nan 0.000 1.410 94 L N 1.325 122.584 121.223 0.059 0.000 2.397 94 L HA 0.465 4.806 4.340 0.000 0.000 0.271 94 L C 0.841 177.897 176.870 0.310 0.000 1.148 94 L CA -0.210 54.732 54.840 0.171 0.000 0.825 94 L CB 0.355 42.572 42.059 0.263 0.000 1.117 94 L HN -0.044 nan 8.230 nan 0.000 0.456 95 I N 2.725 123.456 120.570 0.268 0.000 2.478 95 I HA 0.326 4.497 4.170 0.000 0.000 0.287 95 I C -1.162 175.073 176.117 0.198 0.000 1.042 95 I CA -0.523 60.984 61.300 0.346 0.000 1.067 95 I CB 1.734 39.891 38.000 0.261 0.000 1.233 95 I HN 0.344 nan 8.210 nan 0.000 0.431 96 Y N 4.619 125.078 120.300 0.265 0.000 2.485 96 Y HA 0.530 5.080 4.550 0.000 0.000 0.345 96 Y C -0.110 175.919 175.900 0.216 0.000 0.998 96 Y CA -0.998 57.217 58.100 0.191 0.000 1.059 96 Y CB 1.989 40.517 38.460 0.114 0.000 1.234 96 Y HN 0.427 nan 8.280 nan 0.000 0.461 97 K N -0.288 120.267 120.400 0.259 0.000 2.203 97 K HA 0.812 5.132 4.320 0.000 0.000 0.251 97 K C -1.030 175.603 176.600 0.054 0.000 0.944 97 K CA -0.821 55.507 56.287 0.070 0.000 0.829 97 K CB 2.251 34.431 32.500 -0.534 0.000 1.125 97 K HN 0.560 nan 8.250 nan 0.000 0.430 98 T N 0.340 114.895 114.554 0.001 0.000 2.921 98 T HA 0.255 4.605 4.350 0.000 0.000 0.297 98 T C -0.097 174.556 174.700 -0.080 0.000 1.013 98 T CA -0.552 61.435 62.100 -0.189 0.000 0.990 98 T CB 1.322 69.882 68.868 -0.513 0.000 1.023 98 T HN 0.769 nan 8.240 nan 0.000 0.447 99 T N 0.195 114.689 114.554 -0.099 0.000 3.174 99 T HA 0.268 4.618 4.350 0.000 0.000 0.269 99 T C 0.111 174.787 174.700 -0.039 0.000 1.017 99 T CA -0.101 62.005 62.100 0.011 0.000 0.899 99 T CB -0.211 68.687 68.868 0.049 0.000 1.077 99 T HN 0.649 nan 8.240 nan 0.000 0.552 100 D N -0.309 120.019 120.400 -0.121 0.000 2.837 100 D HA 0.085 4.725 4.640 0.000 0.000 0.340 100 D C 0.179 176.425 176.300 -0.090 0.000 1.451 100 D CA -0.678 53.270 54.000 -0.087 0.000 0.798 100 D CB -1.245 39.502 40.800 -0.087 0.000 1.169 100 D HN 0.421 nan 8.370 nan 0.000 0.449 101 H N 1.246 120.119 119.070 -0.328 0.000 2.750 101 H HA -0.283 4.273 4.556 0.001 0.000 0.327 101 H C -0.607 174.461 175.328 -0.433 0.000 1.199 101 H CA 1.221 56.968 56.048 -0.502 0.000 1.149 101 H CB -1.427 28.206 29.762 -0.215 0.000 1.543 101 H HN 0.529 nan 8.280 nan 0.000 0.427 102 Y N -3.840 116.236 120.300 -0.373 0.000 4.798 102 Y HA -0.390 4.161 4.550 0.001 0.000 0.237 102 Y C 1.686 177.350 175.900 -0.393 0.000 1.017 102 Y CA 0.984 58.768 58.100 -0.527 0.000 2.010 102 Y CB -2.005 36.439 38.460 -0.026 0.000 1.582 102 Y HN 0.468 nan 8.280 nan 0.000 0.621 103 A N 0.197 122.885 122.820 -0.220 0.000 1.854 103 A HA 0.099 4.420 4.320 0.000 0.000 0.214 103 A C 1.402 178.870 177.584 -0.194 0.000 1.192 103 A CA 1.924 53.892 52.037 -0.114 0.000 0.611 103 A CB -0.294 18.666 19.000 -0.066 0.000 0.832 103 A HN 0.651 nan 8.150 nan 0.000 0.442 104 T N -3.593 110.745 114.554 -0.361 0.000 2.900 104 T HA 0.690 5.040 4.350 0.000 0.000 0.295 104 T C -0.797 173.574 174.700 -0.549 0.000 1.044 104 T CA -0.693 61.232 62.100 -0.293 0.000 0.995 104 T CB 1.455 70.258 68.868 -0.110 0.000 1.072 104 T HN 0.076 nan 8.240 nan 0.000 0.473 105 F N 0.229 120.181 119.950 0.003 0.000 2.561 105 F HA 0.709 5.236 4.527 0.001 0.000 0.321 105 F C 0.476 176.341 175.800 0.108 0.000 1.065 105 F CA -0.799 57.229 58.000 0.048 0.000 0.934 105 F CB 2.742 41.755 39.000 0.022 0.000 1.215 105 F HN 0.606 nan 8.300 nan 0.000 0.471 106 T N 1.355 116.094 114.554 0.308 0.000 2.879 106 T HA 0.358 4.708 4.350 0.000 0.000 0.290 106 T C -0.593 174.147 174.700 0.067 0.000 0.993 106 T CA -0.785 61.408 62.100 0.155 0.000 0.975 106 T CB 1.591 70.460 68.868 0.000 0.000 0.981 106 T HN 0.534 nan 8.240 nan 0.000 0.439 107 R N 2.929 123.330 120.500 -0.164 0.000 2.442 107 R HA 0.383 4.723 4.340 0.000 0.000 0.291 107 R C 0.826 176.965 176.300 -0.269 0.000 1.069 107 R CA -0.013 55.714 56.100 -0.622 0.000 1.022 107 R CB 0.127 29.970 30.300 -0.761 0.000 0.976 107 R HN 0.830 nan 8.270 nan 0.000 0.443 108 I N -0.599 119.844 120.570 -0.212 0.000 4.592 108 I HA 0.354 4.524 4.170 0.000 0.000 0.329 108 I C -0.032 176.058 176.117 -0.045 0.000 1.309 108 I CA -0.580 60.668 61.300 -0.087 0.000 1.243 108 I CB 0.392 38.369 38.000 -0.037 0.000 1.241 108 I HN 0.314 nan 8.210 nan 0.000 0.434 109 R N 0.000 120.472 120.500 -0.047 0.000 2.786 109 R HA 0.000 4.340 4.340 0.000 0.000 0.208 109 R CA 0.000 56.100 56.100 0.001 0.000 0.921 109 R CB 0.000 30.333 30.300 0.055 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535