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 2qbe_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.552 176.300 0.420 0.000 1.140 1 M CA 0.000 55.424 55.300 0.206 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 Y N 0.025 120.352 120.300 0.045 0.000 2.545 2 Y HA 0.839 5.389 4.550 -0.000 0.000 0.348 2 Y C -0.294 175.648 175.900 0.072 0.000 1.002 2 Y CA -1.256 56.880 58.100 0.060 0.000 1.039 2 Y CB 2.417 40.909 38.460 0.054 0.000 1.271 2 Y HN 0.733 nan 8.280 nan 0.000 0.467 3 A N 2.162 125.071 122.820 0.148 0.000 2.364 3 A HA 0.521 4.841 4.320 -0.000 0.000 0.303 3 A C -1.615 176.104 177.584 0.226 0.000 1.078 3 A CA -0.526 51.603 52.037 0.155 0.000 0.970 3 A CB -0.510 18.546 19.000 0.093 0.000 1.497 3 A HN 0.848 nan 8.150 nan 0.000 0.376 4 V N 0.697 120.740 119.914 0.215 0.000 2.607 4 V HA 0.987 5.107 4.120 -0.000 0.000 0.289 4 V C -0.353 175.940 176.094 0.331 0.000 1.053 4 V CA -0.437 61.990 62.300 0.212 0.000 0.996 4 V CB 0.488 32.372 31.823 0.102 0.000 0.995 4 V HN 1.557 nan 8.190 nan 0.000 0.476 5 F N 0.966 120.904 119.950 -0.019 0.000 2.678 5 F HA 0.677 5.204 4.527 0.000 0.000 0.308 5 F C -0.859 174.877 175.800 -0.105 0.000 1.118 5 F CA -1.571 56.387 58.000 -0.070 0.000 0.959 5 F CB 1.723 40.641 39.000 -0.137 0.000 1.305 5 F HN 0.565 nan 8.300 nan 0.000 0.443 6 Q N 2.467 122.195 119.800 -0.120 0.000 2.307 6 Q HA 0.423 4.763 4.340 -0.000 0.000 0.261 6 Q C 0.272 176.120 176.000 -0.252 0.000 1.051 6 Q CA 0.525 56.221 55.803 -0.178 0.000 0.911 6 Q CB 1.065 29.772 28.738 -0.050 0.000 1.227 6 Q HN 0.895 nan 8.270 nan 0.000 0.418 7 S N 2.576 118.075 115.700 -0.336 0.000 2.720 7 S HA 0.408 4.878 4.470 -0.000 0.000 0.161 7 S C 1.263 175.826 174.600 -0.061 0.000 0.936 7 S CA 0.059 58.102 58.200 -0.263 0.000 1.419 7 S CB -0.999 62.073 63.200 -0.214 0.000 0.608 7 S HN 0.612 nan 8.310 nan 0.000 0.465 8 G N 0.589 109.386 108.800 -0.006 0.000 2.587 8 G HA2 0.346 4.306 3.960 -0.000 0.000 0.197 8 G HA3 0.346 4.306 3.960 -0.000 0.000 0.197 8 G C 1.113 176.013 174.900 0.001 0.000 1.540 8 G CA 0.390 45.504 45.100 0.022 0.000 0.910 8 G HN 0.945 nan 8.290 nan 0.000 0.437 9 G N -0.858 107.939 108.800 -0.006 0.000 3.159 9 G HA2 0.430 4.390 3.960 -0.000 0.000 0.232 9 G HA3 0.430 4.390 3.960 -0.000 0.000 0.232 9 G C 0.387 175.255 174.900 -0.054 0.000 1.116 9 G CA -0.091 44.999 45.100 -0.018 0.000 0.767 9 G HN 0.453 nan 8.290 nan 0.000 0.547 10 K N 0.078 120.423 120.400 -0.091 0.000 2.350 10 K HA 0.596 4.916 4.320 -0.000 0.000 0.241 10 K C -0.134 176.290 176.600 -0.293 0.000 0.994 10 K CA -0.618 55.556 56.287 -0.188 0.000 0.839 10 K CB 1.670 34.028 32.500 -0.238 0.000 1.244 10 K HN 0.019 nan 8.250 nan 0.000 0.443 11 Q N 0.391 119.963 119.800 -0.380 0.000 2.166 11 Q HA 0.413 4.753 4.340 -0.000 0.000 0.226 11 Q C -0.959 174.586 176.000 -0.758 0.000 0.989 11 Q CA -0.760 54.786 55.803 -0.429 0.000 0.966 11 Q CB 1.189 29.782 28.738 -0.242 0.000 1.173 11 Q HN 0.488 nan 8.270 nan 0.000 0.509 12 H N -0.264 118.482 119.070 -0.539 0.000 3.042 12 H HA 0.252 4.808 4.556 -0.000 0.000 0.345 12 H C -1.312 173.902 175.328 -0.190 0.000 1.052 12 H CA -0.527 55.254 56.048 -0.445 0.000 1.311 12 H CB 1.393 30.729 29.762 -0.709 0.000 1.810 12 H HN 0.235 nan 8.280 nan 0.000 0.505 13 R N 3.622 124.110 120.500 -0.020 0.000 2.278 13 R HA 0.486 4.826 4.340 -0.000 0.000 0.322 13 R C -1.299 174.964 176.300 -0.062 0.000 1.058 13 R CA -0.507 55.555 56.100 -0.062 0.000 0.991 13 R CB 0.364 30.553 30.300 -0.186 0.000 1.140 13 R HN 0.413 nan 8.270 nan 0.000 0.518 14 V N 1.889 121.835 119.914 0.052 0.000 3.078 14 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 14 V C -0.888 175.229 176.094 0.039 0.000 1.138 14 V CA -0.475 61.853 62.300 0.046 0.000 1.007 14 V CB 2.484 34.392 31.823 0.143 0.000 1.045 14 V HN 0.772 nan 8.190 nan 0.000 0.432 15 S N 2.690 118.410 115.700 0.034 0.000 2.704 15 S HA 0.637 5.107 4.470 -0.000 0.000 0.305 15 S C -0.377 174.249 174.600 0.044 0.000 1.107 15 S CA -0.458 57.775 58.200 0.055 0.000 0.993 15 S CB 1.462 64.712 63.200 0.084 0.000 1.110 15 S HN 1.204 nan 8.310 nan 0.000 0.534 16 E N -0.069 120.154 120.200 0.038 0.000 2.376 16 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 16 E C 0.949 177.567 176.600 0.030 0.000 1.009 16 E CA -0.209 56.206 56.400 0.026 0.000 0.902 16 E CB 0.040 29.751 29.700 0.018 0.000 0.972 16 E HN 1.216 nan 8.360 nan 0.000 0.439 17 G N 3.244 112.061 108.800 0.027 0.000 2.799 17 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.200 17 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.200 17 G C -0.172 174.747 174.900 0.032 0.000 1.206 17 G CA -0.060 45.057 45.100 0.028 0.000 0.827 17 G HN 0.754 nan 8.290 nan 0.000 0.511 18 Q N 1.979 121.801 119.800 0.037 0.000 2.314 18 Q HA 0.562 4.902 4.340 -0.000 0.000 0.258 18 Q C 0.188 176.216 176.000 0.047 0.000 0.954 18 Q CA 0.224 56.051 55.803 0.040 0.000 0.890 18 Q CB 0.802 29.564 28.738 0.040 0.000 1.210 18 Q HN 0.529 nan 8.270 nan 0.000 0.410 19 T N -0.158 114.425 114.554 0.049 0.000 2.909 19 T HA 0.582 4.932 4.350 -0.000 0.000 0.289 19 T C -0.027 174.710 174.700 0.062 0.000 1.005 19 T CA -0.766 61.371 62.100 0.060 0.000 1.084 19 T CB 1.159 70.066 68.868 0.065 0.000 0.975 19 T HN 0.449 nan 8.240 nan 0.000 0.509 20 V N 2.404 122.358 119.914 0.066 0.000 2.962 20 V HA 0.703 4.823 4.120 -0.000 0.000 0.313 20 V C -0.188 175.933 176.094 0.044 0.000 1.099 20 V CA -1.390 60.927 62.300 0.028 0.000 0.971 20 V CB 2.151 33.951 31.823 -0.039 0.000 1.028 20 V HN 1.138 nan 8.190 nan 0.000 0.430 21 R N 3.385 123.908 120.500 0.038 0.000 2.599 21 R HA 0.932 5.272 4.340 -0.000 0.000 0.295 21 R C -1.615 174.725 176.300 0.067 0.000 0.963 21 R CA -0.706 55.476 56.100 0.136 0.000 0.883 21 R CB 1.588 32.028 30.300 0.233 0.000 1.171 21 R HN 0.605 nan 8.270 nan 0.000 0.450 22 L N -0.622 120.663 121.223 0.104 0.000 2.403 22 L HA 0.517 4.857 4.340 -0.000 0.000 0.253 22 L C -0.415 176.537 176.870 0.136 0.000 1.045 22 L CA -1.704 53.188 54.840 0.087 0.000 0.845 22 L CB 1.346 43.395 42.059 -0.018 0.000 1.447 22 L HN 0.443 nan 8.230 nan 0.000 0.411 23 E N 1.745 122.017 120.200 0.119 0.000 2.608 23 E HA -0.092 4.258 4.350 -0.000 0.000 0.259 23 E C -0.158 176.484 176.600 0.070 0.000 0.951 23 E CA 0.294 56.761 56.400 0.111 0.000 0.945 23 E CB 0.317 30.067 29.700 0.082 0.000 0.916 23 E HN 0.446 nan 8.360 nan 0.000 0.477 24 K N 3.600 124.031 120.400 0.050 0.000 2.359 24 K HA -0.190 4.130 4.320 -0.000 0.000 0.256 24 K C -0.672 175.866 176.600 -0.103 0.000 1.194 24 K CA 0.126 56.359 56.287 -0.090 0.000 1.234 24 K CB -0.082 32.327 32.500 -0.151 0.000 0.776 24 K HN 0.199 nan 8.250 nan 0.000 0.504 25 L N 4.701 125.862 121.223 -0.104 0.000 2.290 25 L HA 0.066 4.406 4.340 -0.000 0.000 0.284 25 L C 0.845 177.678 176.870 -0.062 0.000 1.078 25 L CA 0.359 55.186 54.840 -0.021 0.000 0.815 25 L CB 1.255 43.361 42.059 0.078 0.000 1.162 25 L HN 0.551 nan 8.230 nan 0.000 0.435 26 D N 3.995 124.370 120.400 -0.040 0.000 2.941 26 D HA 0.067 4.707 4.640 -0.000 0.000 0.236 26 D C -0.297 176.008 176.300 0.009 0.000 1.147 26 D CA 0.241 54.216 54.000 -0.041 0.000 0.975 26 D CB -0.101 40.670 40.800 -0.048 0.000 1.162 26 D HN 0.116 nan 8.370 nan 0.000 0.444 27 I N 0.352 120.963 120.570 0.068 0.000 2.846 27 I HA 0.393 4.563 4.170 -0.000 0.000 0.307 27 I C 1.098 177.284 176.117 0.115 0.000 1.053 27 I CA -1.276 60.065 61.300 0.068 0.000 1.050 27 I CB 0.958 38.989 38.000 0.051 0.000 1.239 27 I HN -0.082 nan 8.210 nan 0.000 0.439 28 A N 2.658 125.489 122.820 0.019 0.000 2.245 28 A HA 0.280 4.600 4.320 -0.000 0.000 0.279 28 A C 0.973 178.466 177.584 -0.152 0.000 1.290 28 A CA 0.489 52.498 52.037 -0.047 0.000 0.819 28 A CB -0.315 18.654 19.000 -0.052 0.000 1.173 28 A HN 0.798 nan 8.150 nan 0.000 0.508 29 T N -0.919 113.514 114.554 -0.202 0.000 3.069 29 T HA 0.369 4.719 4.350 -0.000 0.000 0.252 29 T C 1.063 175.682 174.700 -0.135 0.000 1.053 29 T CA 0.672 62.617 62.100 -0.259 0.000 0.964 29 T CB 0.411 69.120 68.868 -0.265 0.000 1.005 29 T HN 0.969 nan 8.240 nan 0.000 0.532 30 G N 0.678 109.423 108.800 -0.092 0.000 3.040 30 G HA2 0.179 4.139 3.960 -0.000 0.000 0.214 30 G HA3 0.179 4.139 3.960 -0.000 0.000 0.214 30 G C -0.022 174.847 174.900 -0.052 0.000 1.093 30 G CA -0.354 44.708 45.100 -0.063 0.000 0.931 30 G HN 0.363 nan 8.290 nan 0.000 0.632 31 E N 1.622 121.790 120.200 -0.053 0.000 2.316 31 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 31 E C -0.358 176.208 176.600 -0.056 0.000 1.029 31 E CA 0.030 56.400 56.400 -0.050 0.000 0.871 31 E CB 1.087 30.759 29.700 -0.046 0.000 1.022 31 E HN -0.049 nan 8.360 nan 0.000 0.418 32 T N 1.940 116.455 114.554 -0.064 0.000 2.910 32 T HA 0.313 4.663 4.350 -0.000 0.000 0.293 32 T C -0.122 174.503 174.700 -0.124 0.000 1.015 32 T CA -0.619 61.430 62.100 -0.084 0.000 1.094 32 T CB 0.781 69.602 68.868 -0.078 0.000 0.968 32 T HN 0.339 nan 8.240 nan 0.000 0.521 33 V N 0.625 120.425 119.914 -0.189 0.000 2.876 33 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 33 V C -0.798 175.001 176.094 -0.491 0.000 1.085 33 V CA -1.103 61.012 62.300 -0.308 0.000 0.945 33 V CB 2.101 33.724 31.823 -0.334 0.000 1.017 33 V HN 0.805 nan 8.190 nan 0.000 0.428 34 E N 2.223 122.120 120.200 -0.505 0.000 2.235 34 E HA 0.732 5.082 4.350 -0.000 0.000 0.265 34 E C -1.805 174.399 176.600 -0.661 0.000 0.940 34 E CA -0.511 55.586 56.400 -0.504 0.000 0.819 34 E CB 2.425 31.981 29.700 -0.240 0.000 1.206 34 E HN 0.678 nan 8.360 nan 0.000 0.409 35 F N 0.837 120.710 119.950 -0.128 0.000 2.434 35 F HA 0.387 4.915 4.527 0.000 0.000 0.355 35 F C 0.428 176.162 175.800 -0.111 0.000 1.115 35 F CA -0.734 57.202 58.000 -0.108 0.000 1.010 35 F CB 1.612 40.523 39.000 -0.148 0.000 1.234 35 F HN 0.551 nan 8.300 nan 0.000 0.439 36 A N 1.817 124.664 122.820 0.045 0.000 2.370 36 A HA 0.246 4.566 4.320 -0.000 0.000 0.238 36 A C 1.074 178.580 177.584 -0.129 0.000 1.289 36 A CA 0.073 52.099 52.037 -0.017 0.000 0.885 36 A CB -0.508 18.479 19.000 -0.021 0.000 0.961 36 A HN 0.689 nan 8.150 nan 0.000 0.499 37 E N -0.693 119.390 120.200 -0.194 0.000 2.474 37 E HA 0.135 4.485 4.350 -0.000 0.000 0.195 37 E C 0.517 177.002 176.600 -0.192 0.000 1.039 37 E CA -0.137 55.864 56.400 -0.665 0.000 0.881 37 E CB -0.111 29.231 29.700 -0.596 0.000 0.970 37 E HN 0.241 nan 8.360 nan 0.000 0.486 38 V N 2.667 122.612 119.914 0.053 0.000 2.726 38 V HA -0.114 4.006 4.120 -0.000 0.000 0.304 38 V C 0.284 176.525 176.094 0.244 0.000 1.115 38 V CA 0.868 63.268 62.300 0.167 0.000 1.264 38 V CB 0.051 31.943 31.823 0.115 0.000 0.867 38 V HN 0.453 nan 8.190 nan 0.000 0.498 39 L N 4.865 126.240 121.223 0.253 0.000 3.291 39 L HA 0.704 5.045 4.340 -0.000 0.000 0.307 39 L C -0.270 176.701 176.870 0.167 0.000 1.303 39 L CA -0.184 54.802 54.840 0.243 0.000 0.949 39 L CB 0.225 42.454 42.059 0.282 0.000 1.375 39 L HN 0.654 nan 8.230 nan 0.000 0.596 40 M N 2.094 121.789 119.600 0.158 0.000 2.483 40 M HA 0.340 4.820 4.480 -0.000 0.000 0.266 40 M C -2.283 174.113 176.300 0.160 0.000 0.936 40 M CA -0.156 55.232 55.300 0.147 0.000 0.843 40 M CB 2.243 34.937 32.600 0.157 0.000 1.911 40 M HN 0.115 nan 8.290 nan 0.000 0.563 41 I N 0.882 121.536 120.570 0.140 0.000 3.002 41 I HA 0.731 4.901 4.170 -0.000 0.000 0.310 41 I C 0.643 176.835 176.117 0.125 0.000 1.087 41 I CA -0.536 60.848 61.300 0.139 0.000 1.017 41 I CB 0.968 39.023 38.000 0.092 0.000 1.226 41 I HN 0.861 nan 8.210 nan 0.000 0.443 42 A N 3.785 126.678 122.820 0.121 0.000 2.109 42 A HA 0.162 4.482 4.320 -0.000 0.000 0.220 42 A C 0.839 178.410 177.584 -0.022 0.000 1.613 42 A CA 1.175 53.212 52.037 0.001 0.000 0.620 42 A CB -0.759 18.242 19.000 0.003 0.000 1.212 42 A HN 1.069 nan 8.150 nan 0.000 0.508 43 N N -1.445 117.253 118.700 -0.003 0.000 4.403 43 N HA -0.243 4.497 4.740 -0.000 0.000 0.268 43 N C 1.078 176.573 175.510 -0.025 0.000 0.885 43 N CA 1.251 54.298 53.050 -0.005 0.000 1.067 43 N CB -1.406 37.087 38.487 0.010 0.000 0.764 43 N HN 0.960 nan 8.380 nan 0.000 0.634 44 G N -0.006 108.785 108.800 -0.015 0.000 2.480 44 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 44 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 44 G C 0.255 175.139 174.900 -0.026 0.000 1.200 44 G CA 1.654 46.742 45.100 -0.020 0.000 0.782 44 G HN 0.890 nan 8.290 nan 0.000 0.554 45 E N 1.821 122.010 120.200 -0.017 0.000 2.165 45 E HA 0.259 4.609 4.350 -0.000 0.000 0.266 45 E C -0.611 175.983 176.600 -0.011 0.000 0.889 45 E CA -0.727 55.663 56.400 -0.016 0.000 0.756 45 E CB 0.919 30.615 29.700 -0.006 0.000 1.131 45 E HN 0.731 nan 8.360 nan 0.000 0.411 46 E N 0.949 121.137 120.200 -0.021 0.000 2.694 46 E HA 0.037 4.387 4.350 -0.000 0.000 0.250 46 E C -0.142 176.470 176.600 0.021 0.000 0.963 46 E CA -0.192 56.206 56.400 -0.004 0.000 0.949 46 E CB 0.231 29.925 29.700 -0.009 0.000 0.911 46 E HN 0.186 nan 8.360 nan 0.000 0.500 47 V N 3.903 123.840 119.914 0.039 0.000 2.346 47 V HA -0.013 4.107 4.120 -0.000 0.000 0.320 47 V C 0.102 176.231 176.094 0.057 0.000 1.663 47 V CA -0.496 61.831 62.300 0.045 0.000 1.667 47 V CB -1.769 30.084 31.823 0.051 0.000 1.465 47 V HN 0.605 nan 8.190 nan 0.000 0.524 48 K N 1.532 121.962 120.400 0.049 0.000 2.489 48 K HA 0.243 4.563 4.320 -0.000 0.000 0.278 48 K C -0.182 176.445 176.600 0.045 0.000 1.000 48 K CA -0.075 56.244 56.287 0.053 0.000 1.012 48 K CB 0.025 32.549 32.500 0.040 0.000 0.903 48 K HN 0.552 nan 8.250 nan 0.000 0.485 49 I N -0.033 120.568 120.570 0.052 0.000 2.379 49 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 49 I C 1.108 177.229 176.117 0.007 0.000 1.063 49 I CA -0.129 61.194 61.300 0.037 0.000 1.351 49 I CB 1.069 39.102 38.000 0.055 0.000 1.410 49 I HN 0.738 nan 8.210 nan 0.000 0.505 50 G N 5.629 114.430 108.800 0.001 0.000 2.422 50 G HA2 0.100 4.060 3.960 -0.000 0.000 0.218 50 G HA3 0.100 4.060 3.960 -0.000 0.000 0.218 50 G C 0.644 175.524 174.900 -0.033 0.000 1.140 50 G CA 0.974 46.068 45.100 -0.011 0.000 0.775 50 G HN 0.810 nan 8.290 nan 0.000 0.545 51 V N -4.088 115.797 119.914 -0.048 0.000 2.914 51 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 51 V C -2.872 173.118 176.094 -0.173 0.000 1.084 51 V CA -3.266 58.977 62.300 -0.096 0.000 0.963 51 V CB 1.951 33.728 31.823 -0.076 0.000 1.025 51 V HN -0.127 nan 8.190 nan 0.000 0.432 52 P HA 0.016 nan 4.420 nan 0.000 0.255 52 P C -0.727 176.092 177.300 -0.802 0.000 1.132 52 P CA 0.984 63.620 63.100 -0.772 0.000 0.766 52 P CB -0.615 30.478 31.700 -1.013 0.000 0.715 53 F N -1.081 118.897 119.950 0.046 0.000 2.180 53 F HA -0.226 4.301 4.527 -0.000 0.000 0.318 53 F C 0.430 176.260 175.800 0.050 0.000 0.861 53 F CA -0.581 57.453 58.000 0.058 0.000 0.913 53 F CB -1.402 37.637 39.000 0.065 0.000 4.122 53 F HN 0.154 nan 8.300 nan 0.000 0.149 54 V N 2.644 122.712 119.914 0.256 0.000 2.607 54 V HA 0.296 4.416 4.120 -0.000 0.000 0.289 54 V C 0.732 176.910 176.094 0.140 0.000 1.053 54 V CA 0.135 62.525 62.300 0.150 0.000 0.996 54 V CB 1.219 33.114 31.823 0.120 0.000 0.995 54 V HN 0.805 nan 8.190 nan 0.000 0.476 55 D N 4.909 125.367 120.400 0.096 0.000 2.251 55 D HA -0.063 4.577 4.640 -0.000 0.000 0.215 55 D C 0.967 177.313 176.300 0.076 0.000 1.047 55 D CA 1.532 55.581 54.000 0.081 0.000 0.920 55 D CB -0.982 39.851 40.800 0.054 0.000 1.186 55 D HN 0.745 nan 8.370 nan 0.000 0.482 56 G N -1.179 107.655 108.800 0.057 0.000 2.325 56 G HA2 0.541 4.501 3.960 -0.000 0.000 0.298 56 G HA3 0.541 4.501 3.960 -0.000 0.000 0.298 56 G C 0.051 174.980 174.900 0.047 0.000 1.134 56 G CA 0.006 45.134 45.100 0.046 0.000 0.876 56 G HN 0.686 nan 8.290 nan 0.000 0.452 57 G N -1.158 107.668 108.800 0.042 0.000 2.329 57 G HA2 0.504 4.464 3.960 -0.000 0.000 0.308 57 G HA3 0.504 4.464 3.960 -0.000 0.000 0.308 57 G C -1.705 173.214 174.900 0.031 0.000 1.587 57 G CA 0.103 45.225 45.100 0.037 0.000 0.978 57 G HN 1.652 nan 8.290 nan 0.000 0.685 58 V N 1.342 121.264 119.914 0.013 0.000 3.242 58 V HA 0.790 4.910 4.120 -0.000 0.000 0.298 58 V C -1.135 174.943 176.094 -0.026 0.000 1.352 58 V CA -1.057 61.241 62.300 -0.004 0.000 1.052 58 V CB 2.160 33.969 31.823 -0.024 0.000 1.101 58 V HN 0.910 nan 8.190 nan 0.000 0.446 59 I N 3.681 124.223 120.570 -0.047 0.000 2.355 59 I HA 0.491 4.661 4.170 -0.000 0.000 0.288 59 I C -0.145 175.901 176.117 -0.118 0.000 0.999 59 I CA -0.521 60.723 61.300 -0.093 0.000 1.163 59 I CB 1.533 39.404 38.000 -0.215 0.000 1.316 59 I HN 0.475 nan 8.210 nan 0.000 0.454 60 K N 5.296 125.632 120.400 -0.106 0.000 2.201 60 K HA 0.779 5.099 4.320 -0.000 0.000 0.278 60 K C -0.808 175.733 176.600 -0.099 0.000 1.027 60 K CA -0.271 55.943 56.287 -0.123 0.000 0.909 60 K CB 1.405 33.854 32.500 -0.085 0.000 1.062 60 K HN 0.787 nan 8.250 nan 0.000 0.465 61 A N 2.993 125.740 122.820 -0.122 0.000 2.572 61 A HA 0.446 4.766 4.320 -0.000 0.000 0.295 61 A C -1.675 175.878 177.584 -0.052 0.000 1.072 61 A CA -0.713 51.296 52.037 -0.047 0.000 0.691 61 A CB 1.720 20.751 19.000 0.052 0.000 1.291 61 A HN 0.635 nan 8.150 nan 0.000 0.404 62 E N 0.541 120.734 120.200 -0.011 0.000 2.187 62 E HA 0.524 4.874 4.350 -0.000 0.000 0.268 62 E C -0.451 176.159 176.600 0.017 0.000 0.896 62 E CA -0.542 55.850 56.400 -0.013 0.000 0.766 62 E CB 1.602 31.293 29.700 -0.016 0.000 1.142 62 E HN 1.163 nan 8.360 nan 0.000 0.408 63 V N 2.032 121.953 119.914 0.012 0.000 2.715 63 V HA 0.504 4.624 4.120 -0.000 0.000 0.299 63 V C -0.084 176.009 176.094 -0.000 0.000 1.054 63 V CA -0.609 61.712 62.300 0.036 0.000 1.077 63 V CB 1.046 32.890 31.823 0.034 0.000 0.972 63 V HN 0.412 nan 8.190 nan 0.000 0.484 64 V N 4.049 123.977 119.914 0.024 0.000 2.380 64 V HA 0.800 4.920 4.120 -0.000 0.000 0.272 64 V C 0.435 176.529 176.094 0.000 0.000 1.011 64 V CA -0.118 62.185 62.300 0.007 0.000 0.826 64 V CB -0.189 31.657 31.823 0.039 0.000 1.040 64 V HN 2.177 nan 8.190 nan 0.000 0.441 65 A N 3.076 125.846 122.820 -0.083 0.000 2.435 65 A HA -0.074 4.246 4.320 -0.000 0.000 0.686 65 A C -0.282 177.265 177.584 -0.061 0.000 0.139 65 A CA 0.298 52.276 52.037 -0.099 0.000 0.030 65 A CB -0.797 18.190 19.000 -0.021 0.000 3.973 65 A HN 0.953 nan 8.150 nan 0.000 0.548 66 H N 0.273 119.259 119.070 -0.140 0.000 2.559 66 H HA 0.866 5.422 4.556 -0.000 0.000 0.343 66 H C 0.886 176.000 175.328 -0.357 0.000 1.209 66 H CA -0.163 55.736 56.048 -0.249 0.000 1.287 66 H CB 1.567 31.294 29.762 -0.058 0.000 1.650 66 H HN 1.726 nan 8.280 nan 0.000 0.567 67 G N -0.343 108.183 108.800 -0.457 0.000 2.428 67 G HA2 0.417 4.377 3.960 -0.000 0.000 0.304 67 G HA3 0.417 4.377 3.960 -0.000 0.000 0.304 67 G C -1.512 173.248 174.900 -0.234 0.000 1.303 67 G CA -0.991 43.888 45.100 -0.368 0.000 0.825 67 G HN 0.421 nan 8.290 nan 0.000 0.484 68 R N 0.111 120.574 120.500 -0.062 0.000 2.451 68 R HA 0.548 4.888 4.340 -0.000 0.000 0.307 68 R C 0.544 176.873 176.300 0.049 0.000 0.965 68 R CA -0.470 55.508 56.100 -0.203 0.000 0.865 68 R CB 1.910 31.780 30.300 -0.716 0.000 1.174 68 R HN 0.843 nan 8.270 nan 0.000 0.455 69 G N 2.073 110.908 108.800 0.058 0.000 2.771 69 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.242 69 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.242 69 G C -0.002 174.840 174.900 -0.097 0.000 1.233 69 G CA -0.426 44.604 45.100 -0.116 0.000 0.858 69 G HN 0.649 nan 8.290 nan 0.000 0.591 70 E N -0.576 119.566 120.200 -0.098 0.000 2.485 70 E HA 0.113 4.463 4.350 -0.000 0.000 0.266 70 E C 0.251 176.819 176.600 -0.053 0.000 1.090 70 E CA -0.137 56.221 56.400 -0.069 0.000 0.987 70 E CB 0.404 30.068 29.700 -0.060 0.000 0.974 70 E HN 0.512 nan 8.360 nan 0.000 0.455 71 K N 1.258 121.629 120.400 -0.048 0.000 2.249 71 K HA 0.363 4.683 4.320 -0.000 0.000 0.280 71 K C -0.892 175.704 176.600 -0.007 0.000 1.033 71 K CA -0.578 55.688 56.287 -0.035 0.000 0.946 71 K CB 0.741 33.216 32.500 -0.041 0.000 1.005 71 K HN 0.551 nan 8.250 nan 0.000 0.469 72 V N 0.946 120.874 119.914 0.023 0.000 2.680 72 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 72 V C -1.000 175.115 176.094 0.036 0.000 1.052 72 V CA -1.087 61.233 62.300 0.033 0.000 0.908 72 V CB 1.732 33.588 31.823 0.055 0.000 1.001 72 V HN 0.601 nan 8.190 nan 0.000 0.431 73 K N 4.017 124.427 120.400 0.017 0.000 2.213 73 K HA 0.616 4.936 4.320 -0.000 0.000 0.270 73 K C -0.904 175.704 176.600 0.012 0.000 1.002 73 K CA -0.325 55.969 56.287 0.012 0.000 0.868 73 K CB 2.164 34.663 32.500 -0.002 0.000 1.093 73 K HN 0.773 nan 8.250 nan 0.000 0.454 74 I N 3.515 124.095 120.570 0.018 0.000 2.347 74 I HA 0.112 4.282 4.170 -0.000 0.000 0.283 74 I C -0.305 175.815 176.117 0.006 0.000 1.058 74 I CA -0.850 60.458 61.300 0.014 0.000 1.202 74 I CB 1.096 39.109 38.000 0.022 0.000 1.386 74 I HN 0.062 nan 8.210 nan 0.000 0.475 75 V N 6.773 126.688 119.914 0.002 0.000 2.432 75 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 75 V C 0.243 176.342 176.094 0.009 0.000 1.043 75 V CA -0.652 61.647 62.300 -0.001 0.000 0.925 75 V CB 1.144 32.964 31.823 -0.005 0.000 0.985 75 V HN 0.585 nan 8.190 nan 0.000 0.466 76 K N 5.276 125.661 120.400 -0.025 0.000 2.579 76 K HA 0.417 4.737 4.320 -0.000 0.000 0.225 76 K C -1.308 175.205 176.600 -0.146 0.000 0.992 76 K CA -0.274 55.980 56.287 -0.056 0.000 1.018 76 K CB 1.476 33.927 32.500 -0.083 0.000 1.249 76 K HN 0.612 nan 8.250 nan 0.000 0.489 77 F N 2.548 122.406 119.950 -0.154 0.000 2.449 77 F HA 0.374 4.901 4.527 -0.000 0.000 0.342 77 F C -0.407 175.375 175.800 -0.031 0.000 1.127 77 F CA -0.830 57.084 58.000 -0.143 0.000 0.975 77 F CB 1.047 39.994 39.000 -0.088 0.000 1.146 77 F HN 0.211 nan 8.300 nan 0.000 0.444 78 R N 7.442 127.561 120.500 -0.635 0.000 2.287 78 R HA 0.319 4.659 4.340 -0.000 0.000 0.316 78 R C -0.081 175.815 176.300 -0.673 0.000 1.050 78 R CA -0.818 55.067 56.100 -0.359 0.000 0.983 78 R CB 0.568 30.899 30.300 0.051 0.000 1.140 78 R HN 0.929 nan 8.270 nan 0.000 0.528 79 R N 2.510 122.685 120.500 -0.541 0.000 2.873 79 R HA -0.007 4.333 4.340 -0.000 0.000 0.267 79 R C 0.344 176.573 176.300 -0.118 0.000 1.009 79 R CA 0.188 56.133 56.100 -0.259 0.000 1.152 79 R CB 0.412 30.802 30.300 0.150 0.000 1.047 79 R HN 0.824 nan 8.270 nan 0.000 0.470 80 R N -0.804 119.684 120.500 -0.020 0.000 2.299 80 R HA -0.224 4.116 4.340 -0.000 0.000 0.153 80 R C -0.028 176.268 176.300 -0.007 0.000 0.885 80 R CA 2.409 58.511 56.100 0.003 0.000 1.883 80 R CB -0.922 29.380 30.300 0.004 0.000 0.864 80 R HN 0.761 nan 8.270 nan 0.000 0.666 81 K N -0.661 119.719 120.400 -0.034 0.000 2.679 81 K HA 0.073 4.393 4.320 -0.000 0.000 0.280 81 K C 0.991 177.637 176.600 0.077 0.000 1.040 81 K CA 0.389 56.681 56.287 0.008 0.000 1.002 81 K CB -0.189 32.315 32.500 0.007 0.000 1.276 81 K HN 0.266 nan 8.250 nan 0.000 0.492 82 H N -1.361 117.697 119.070 -0.020 0.000 2.827 82 H HA 0.156 4.712 4.556 -0.000 0.000 0.269 82 H C -0.727 174.618 175.328 0.028 0.000 1.031 82 H CA -0.425 55.622 56.048 -0.001 0.000 1.202 82 H CB -0.105 29.668 29.762 0.018 0.000 1.511 82 H HN 0.410 nan 8.280 nan 0.000 0.517 83 Y N 1.976 122.228 120.300 -0.080 0.000 2.620 83 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 83 Y C 0.089 175.875 175.900 -0.191 0.000 1.186 83 Y CA 0.108 58.130 58.100 -0.130 0.000 1.467 83 Y CB 0.195 38.584 38.460 -0.117 0.000 1.262 83 Y HN 0.029 nan 8.280 nan 0.000 0.550 84 R N 5.965 126.166 120.500 -0.498 0.000 2.561 84 R HA 0.380 4.720 4.340 -0.000 0.000 0.266 84 R C -2.015 174.023 176.300 -0.438 0.000 1.091 84 R CA -0.871 54.988 56.100 -0.401 0.000 0.927 84 R CB 2.063 32.292 30.300 -0.119 0.000 1.240 84 R HN 0.819 nan 8.270 nan 0.000 0.449 85 K N 2.348 122.532 120.400 -0.359 0.000 2.557 85 K HA 0.303 4.623 4.320 -0.000 0.000 0.261 85 K C -1.644 174.891 176.600 -0.107 0.000 0.932 85 K CA -0.509 55.640 56.287 -0.230 0.000 0.829 85 K CB 2.391 34.714 32.500 -0.294 0.000 1.358 85 K HN 0.521 nan 8.250 nan 0.000 0.430 86 Q N 1.310 121.077 119.800 -0.055 0.000 2.451 86 Q HA 0.493 4.833 4.340 -0.000 0.000 0.281 86 Q C -1.744 174.253 176.000 -0.005 0.000 1.099 86 Q CA -0.740 55.048 55.803 -0.025 0.000 0.806 86 Q CB 2.908 31.633 28.738 -0.023 0.000 1.419 86 Q HN 0.491 nan 8.270 nan 0.000 0.427 87 Q N -0.371 119.433 119.800 0.007 0.000 2.647 87 Q HA 0.665 5.005 4.340 -0.000 0.000 0.283 87 Q C -1.713 174.306 176.000 0.032 0.000 0.943 87 Q CA -0.628 55.189 55.803 0.024 0.000 0.813 87 Q CB 1.846 30.606 28.738 0.037 0.000 1.477 87 Q HN 0.799 nan 8.270 nan 0.000 0.393 88 G N 1.208 110.033 108.800 0.042 0.000 2.702 88 G HA2 0.469 4.429 3.960 -0.000 0.000 0.295 88 G HA3 0.469 4.429 3.960 -0.000 0.000 0.295 88 G C -1.834 173.110 174.900 0.072 0.000 1.446 88 G CA -0.245 44.882 45.100 0.045 0.000 0.983 88 G HN 0.559 nan 8.290 nan 0.000 0.520 89 H N 1.191 120.258 119.070 -0.005 0.000 2.482 89 H HA 0.674 5.230 4.556 -0.000 0.000 0.344 89 H C 1.021 176.336 175.328 -0.022 0.000 1.151 89 H CA -0.647 55.400 56.048 -0.001 0.000 1.300 89 H CB 1.983 31.749 29.762 0.007 0.000 1.494 89 H HN 0.442 nan 8.280 nan 0.000 0.542 90 R N 1.147 121.324 120.500 -0.539 0.000 2.568 90 R HA 0.183 4.523 4.340 -0.000 0.000 0.254 90 R C -0.511 175.570 176.300 -0.364 0.000 0.925 90 R CA 0.311 56.206 56.100 -0.342 0.000 1.025 90 R CB 0.082 30.201 30.300 -0.301 0.000 1.428 90 R HN 0.805 nan 8.270 nan 0.000 0.573 91 Q N -1.797 117.661 119.800 -0.569 0.000 0.431 91 Q HA -0.229 4.111 4.340 -0.000 0.000 0.333 91 Q C -1.561 174.371 176.000 -0.113 0.000 1.085 91 Q CA 1.962 57.699 55.803 -0.109 0.000 0.268 91 Q CB -0.532 28.284 28.738 0.130 0.000 5.583 91 Q HN 0.294 nan 8.270 nan 0.000 0.319 92 W N 0.443 121.802 121.300 0.099 0.000 3.118 92 W HA 0.703 5.363 4.660 0.000 0.000 0.328 92 W C -0.847 175.808 176.519 0.227 0.000 1.239 92 W CA -0.033 57.381 57.345 0.114 0.000 1.176 92 W CB 1.477 30.941 29.460 0.006 0.000 1.433 92 W HN 0.643 nan 8.180 nan 0.000 0.562 93 F N -0.065 120.053 119.950 0.281 0.000 2.693 93 F HA 0.821 5.348 4.527 0.000 0.000 0.309 93 F C -0.937 174.932 175.800 0.115 0.000 1.129 93 F CA -0.977 57.110 58.000 0.145 0.000 0.948 93 F CB 1.465 40.522 39.000 0.096 0.000 1.315 93 F HN 0.217 nan 8.300 nan 0.000 0.447 94 T N -0.571 114.008 114.554 0.041 0.000 2.886 94 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 94 T C -1.709 173.110 174.700 0.199 0.000 1.012 94 T CA -0.720 61.382 62.100 0.005 0.000 0.982 94 T CB 1.976 70.808 68.868 -0.059 0.000 1.018 94 T HN 0.653 nan 8.240 nan 0.000 0.451 95 D N 1.732 122.254 120.400 0.203 0.000 2.181 95 D HA 0.585 5.225 4.640 -0.000 0.000 0.248 95 D C 0.112 176.503 176.300 0.152 0.000 1.020 95 D CA -0.261 53.862 54.000 0.205 0.000 0.891 95 D CB 2.148 43.078 40.800 0.217 0.000 1.187 95 D HN 0.705 nan 8.370 nan 0.000 0.443 96 V N -0.580 119.416 119.914 0.136 0.000 2.914 96 V HA 0.482 4.602 4.120 -0.000 0.000 0.314 96 V C 0.771 176.919 176.094 0.090 0.000 1.084 96 V CA -0.882 61.490 62.300 0.120 0.000 0.963 96 V CB 2.350 34.278 31.823 0.175 0.000 1.025 96 V HN 0.471 nan 8.190 nan 0.000 0.432 97 K N 1.867 122.306 120.400 0.065 0.000 2.276 97 K HA 0.435 4.755 4.320 -0.000 0.000 0.198 97 K C -0.104 176.520 176.600 0.041 0.000 1.052 97 K CA 0.688 57.003 56.287 0.047 0.000 0.984 97 K CB -0.093 32.425 32.500 0.030 0.000 0.836 97 K HN 0.721 nan 8.250 nan 0.000 0.490 98 I N 1.781 122.373 120.570 0.037 0.000 7.815 98 I HA -0.225 3.945 4.170 -0.000 0.000 0.126 98 I C -0.580 175.539 176.117 0.003 0.000 1.845 98 I CA 1.244 62.554 61.300 0.016 0.000 2.040 98 I CB -1.388 36.627 38.000 0.025 0.000 3.716 98 I HN 0.443 nan 8.210 nan 0.000 0.170 99 T N 1.354 115.901 114.554 -0.012 0.000 3.633 99 T HA 0.699 5.049 4.350 -0.000 0.000 0.278 99 T C 0.581 175.268 174.700 -0.022 0.000 0.991 99 T CA -0.002 62.091 62.100 -0.011 0.000 1.036 99 T CB 0.557 69.419 68.868 -0.010 0.000 1.148 99 T HN 0.896 nan 8.240 nan 0.000 0.501 100 G N 1.817 110.599 108.800 -0.030 0.000 3.110 100 G HA2 0.598 4.558 3.960 -0.000 0.000 0.207 100 G HA3 0.598 4.558 3.960 -0.000 0.000 0.207 100 G C -0.430 174.458 174.900 -0.021 0.000 1.841 100 G CA -0.645 44.434 45.100 -0.036 0.000 0.751 100 G HN 0.659 nan 8.290 nan 0.000 0.771 101 I N 0.484 121.039 120.570 -0.025 0.000 8.455 101 I HA -0.105 4.065 4.170 -0.000 0.000 0.126 101 I C -0.180 175.941 176.117 0.006 0.000 1.855 101 I CA 0.549 61.848 61.300 -0.001 0.000 2.041 101 I CB -2.463 35.548 38.000 0.018 0.000 3.831 101 I HN 1.303 nan 8.210 nan 0.000 0.170 102 S N 2.472 118.180 115.700 0.013 0.000 2.633 102 S HA 0.955 5.425 4.470 -0.000 0.000 0.271 102 S C -0.694 173.920 174.600 0.023 0.000 1.112 102 S CA -0.392 57.817 58.200 0.015 0.000 0.828 102 S CB 2.066 65.268 63.200 0.004 0.000 1.086 102 S HN 2.121 nan 8.310 nan 0.000 0.461 103 A N 0.000 122.834 122.820 0.024 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.055 52.037 0.030 0.000 0.836 103 A CB 0.000 19.019 19.000 0.031 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486