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 3i1p_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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 Y N 0.655 120.985 120.300 0.051 0.000 2.285 2 Y HA 0.510 5.060 4.550 -0.000 0.000 0.356 2 Y C 1.172 177.125 175.900 0.088 0.000 1.267 2 Y CA 0.462 58.601 58.100 0.065 0.000 1.574 2 Y CB 0.547 39.040 38.460 0.054 0.000 1.378 2 Y HN 0.554 nan 8.280 nan 0.000 0.679 3 A N -0.348 122.666 122.820 0.324 0.000 2.281 3 A HA 0.370 4.690 4.320 -0.000 0.000 0.234 3 A C -0.940 176.844 177.584 0.332 0.000 1.844 3 A CA -0.287 51.913 52.037 0.272 0.000 1.812 3 A CB -1.095 18.041 19.000 0.228 0.000 0.856 3 A HN 0.806 nan 8.150 nan 0.000 0.917 4 V N 0.021 120.066 119.914 0.218 0.000 2.644 4 V HA 0.629 4.749 4.120 -0.000 0.000 0.305 4 V C 0.040 176.281 176.094 0.244 0.000 1.053 4 V CA 0.980 63.354 62.300 0.124 0.000 1.186 4 V CB -0.617 31.210 31.823 0.007 0.000 0.895 4 V HN 1.344 nan 8.190 nan 0.000 0.490 5 F N 1.280 121.272 119.950 0.071 0.000 2.980 5 F HA 0.842 5.369 4.527 -0.000 0.000 0.335 5 F C -0.558 175.291 175.800 0.081 0.000 1.210 5 F CA -1.472 56.579 58.000 0.086 0.000 0.986 5 F CB 1.523 40.483 39.000 -0.067 0.000 1.469 5 F HN 0.585 nan 8.300 nan 0.000 0.519 6 Q N 1.240 121.228 119.800 0.313 0.000 2.312 6 Q HA 0.668 5.008 4.340 -0.000 0.000 0.263 6 Q C -0.682 175.400 176.000 0.136 0.000 0.995 6 Q CA -0.075 55.831 55.803 0.173 0.000 0.853 6 Q CB 2.060 30.990 28.738 0.320 0.000 1.300 6 Q HN 0.971 nan 8.270 nan 0.000 0.448 7 S N 1.687 117.428 115.700 0.068 0.000 4.163 7 S HA 0.634 5.104 4.470 -0.000 0.000 0.246 7 S C 1.239 175.920 174.600 0.135 0.000 1.069 7 S CA -0.196 58.067 58.200 0.105 0.000 1.544 7 S CB -0.278 62.968 63.200 0.077 0.000 1.166 7 S HN 0.713 nan 8.310 nan 0.000 0.747 8 G N 1.042 109.929 108.800 0.144 0.000 2.721 8 G HA2 0.193 4.153 3.960 -0.000 0.000 0.218 8 G HA3 0.193 4.153 3.960 -0.000 0.000 0.218 8 G C 0.919 175.884 174.900 0.107 0.000 1.265 8 G CA 1.117 46.297 45.100 0.133 0.000 0.796 8 G HN 1.676 nan 8.290 nan 0.000 0.620 9 G N -1.335 107.518 108.800 0.088 0.000 5.129 9 G HA2 0.535 4.495 3.960 -0.000 0.000 0.253 9 G HA3 0.535 4.495 3.960 -0.000 0.000 0.253 9 G C -0.347 174.566 174.900 0.021 0.000 0.912 9 G CA -0.149 44.986 45.100 0.058 0.000 0.729 9 G HN 0.563 nan 8.290 nan 0.000 0.373 10 K N -0.258 120.147 120.400 0.007 0.000 2.522 10 K HA 0.634 4.954 4.320 -0.000 0.000 0.275 10 K C -0.532 175.965 176.600 -0.172 0.000 1.006 10 K CA -0.726 55.504 56.287 -0.094 0.000 0.890 10 K CB 1.266 33.681 32.500 -0.142 0.000 1.475 10 K HN 0.110 nan 8.250 nan 0.000 0.441 11 Q N 0.283 119.895 119.800 -0.313 0.000 2.195 11 Q HA 0.539 4.879 4.340 -0.000 0.000 0.250 11 Q C -1.029 174.542 176.000 -0.715 0.000 0.988 11 Q CA -0.935 54.636 55.803 -0.387 0.000 0.911 11 Q CB 1.485 30.074 28.738 -0.248 0.000 1.258 11 Q HN 0.502 nan 8.270 nan 0.000 0.475 12 H N 0.027 118.743 119.070 -0.589 0.000 3.096 12 H HA 0.191 4.747 4.556 -0.000 0.000 0.335 12 H C -1.178 173.985 175.328 -0.276 0.000 0.990 12 H CA -0.616 55.160 56.048 -0.453 0.000 1.393 12 H CB 1.200 30.626 29.762 -0.561 0.000 1.742 12 H HN 0.210 nan 8.280 nan 0.000 0.501 13 R N 3.666 124.147 120.500 -0.031 0.000 2.309 13 R HA 0.323 4.663 4.340 -0.000 0.000 0.331 13 R C -1.218 175.182 176.300 0.167 0.000 1.116 13 R CA -0.160 55.984 56.100 0.073 0.000 0.970 13 R CB 0.009 30.326 30.300 0.029 0.000 1.024 13 R HN 0.420 nan 8.270 nan 0.000 0.472 14 V N 3.730 123.783 119.914 0.232 0.000 2.577 14 V HA 0.234 4.354 4.120 -0.000 0.000 0.303 14 V C 0.309 176.519 176.094 0.194 0.000 1.042 14 V CA -0.387 62.044 62.300 0.219 0.000 0.872 14 V CB 2.122 34.103 31.823 0.263 0.000 0.998 14 V HN 0.958 nan 8.190 nan 0.000 0.423 15 S N 4.448 120.225 115.700 0.127 0.000 2.375 15 S HA 0.296 4.766 4.470 -0.000 0.000 0.231 15 S C 0.052 174.691 174.600 0.064 0.000 1.319 15 S CA 0.557 58.796 58.200 0.065 0.000 0.983 15 S CB 0.288 63.499 63.200 0.018 0.000 0.889 15 S HN 0.978 nan 8.310 nan 0.000 0.489 16 E N -1.186 119.033 120.200 0.032 0.000 2.218 16 E HA 0.588 4.938 4.350 -0.000 0.000 0.263 16 E C 0.140 176.752 176.600 0.020 0.000 0.879 16 E CA -0.540 55.877 56.400 0.027 0.000 0.762 16 E CB 1.038 30.747 29.700 0.015 0.000 1.166 16 E HN 0.895 nan 8.360 nan 0.000 0.415 17 G N 3.245 112.059 108.800 0.023 0.000 2.231 17 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.206 17 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.206 17 G C -0.160 174.754 174.900 0.023 0.000 0.996 17 G CA 0.075 45.186 45.100 0.017 0.000 0.645 17 G HN 0.658 nan 8.290 nan 0.000 0.498 18 Q N 1.221 121.042 119.800 0.034 0.000 2.256 18 Q HA 0.732 5.072 4.340 -0.000 0.000 0.257 18 Q C -0.031 175.996 176.000 0.045 0.000 0.936 18 Q CA -0.467 55.360 55.803 0.040 0.000 0.903 18 Q CB 1.484 30.251 28.738 0.048 0.000 1.263 18 Q HN 0.098 nan 8.270 nan 0.000 0.440 19 T N 1.161 115.739 114.554 0.040 0.000 2.766 19 T HA 0.386 4.736 4.350 -0.000 0.000 0.295 19 T C -0.248 174.480 174.700 0.047 0.000 1.024 19 T CA -0.445 61.675 62.100 0.034 0.000 1.018 19 T CB 0.774 69.657 68.868 0.026 0.000 1.002 19 T HN 0.462 nan 8.240 nan 0.000 0.532 20 V N 1.366 121.296 119.914 0.027 0.000 2.932 20 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 20 V C -0.334 175.749 176.094 -0.019 0.000 1.147 20 V CA -1.200 61.107 62.300 0.013 0.000 0.951 20 V CB 2.302 34.120 31.823 -0.007 0.000 1.031 20 V HN 0.911 nan 8.190 nan 0.000 0.426 21 R N 5.281 125.806 120.500 0.041 0.000 2.349 21 R HA 0.886 5.226 4.340 -0.000 0.000 0.299 21 R C -1.213 175.106 176.300 0.031 0.000 1.027 21 R CA -0.416 55.776 56.100 0.153 0.000 0.958 21 R CB 1.258 31.818 30.300 0.434 0.000 1.047 21 R HN 0.697 nan 8.270 nan 0.000 0.468 22 L N -1.357 119.897 121.223 0.052 0.000 2.518 22 L HA 0.530 4.870 4.340 -0.000 0.000 0.257 22 L C -0.868 176.083 176.870 0.134 0.000 0.980 22 L CA -1.531 53.348 54.840 0.065 0.000 0.837 22 L CB 2.066 44.106 42.059 -0.032 0.000 1.410 22 L HN 0.474 nan 8.230 nan 0.000 0.410 23 E N 1.421 121.722 120.200 0.167 0.000 2.467 23 E HA -0.030 4.320 4.350 -0.000 0.000 0.264 23 E C -0.428 176.262 176.600 0.149 0.000 1.020 23 E CA 0.055 56.566 56.400 0.186 0.000 0.945 23 E CB 0.509 30.307 29.700 0.163 0.000 0.942 23 E HN 0.534 nan 8.360 nan 0.000 0.449 24 K N 2.156 122.665 120.400 0.181 0.000 2.548 24 K HA -0.108 4.212 4.320 -0.000 0.000 0.277 24 K C -0.344 176.324 176.600 0.113 0.000 1.001 24 K CA 0.110 56.493 56.287 0.160 0.000 1.102 24 K CB 0.286 32.876 32.500 0.150 0.000 0.848 24 K HN 0.229 nan 8.250 nan 0.000 0.487 25 L N 3.446 124.736 121.223 0.111 0.000 2.352 25 L HA 0.188 4.528 4.340 -0.000 0.000 0.269 25 L C 0.211 177.171 176.870 0.150 0.000 1.034 25 L CA -0.060 54.847 54.840 0.112 0.000 0.806 25 L CB 1.545 43.641 42.059 0.063 0.000 1.244 25 L HN 0.711 nan 8.230 nan 0.000 0.447 26 D N 2.592 123.036 120.400 0.074 0.000 2.994 26 D HA 0.241 4.881 4.640 -0.000 0.000 0.240 26 D C 0.518 176.834 176.300 0.026 0.000 1.195 26 D CA 0.219 54.237 54.000 0.030 0.000 0.957 26 D CB 0.623 41.425 40.800 0.003 0.000 1.105 26 D HN 0.198 nan 8.370 nan 0.000 0.477 27 I N -0.502 120.116 120.570 0.079 0.000 4.300 27 I HA 0.723 4.893 4.170 -0.000 0.000 0.225 27 I C -0.137 175.982 176.117 0.004 0.000 0.969 27 I CA -1.284 60.047 61.300 0.052 0.000 1.550 27 I CB 0.265 38.312 38.000 0.078 0.000 1.257 27 I HN -0.076 nan 8.210 nan 0.000 0.395 28 A N -0.362 122.484 122.820 0.043 0.000 2.547 28 A HA 0.566 4.886 4.320 -0.000 0.000 0.298 28 A C 0.108 177.721 177.584 0.047 0.000 1.062 28 A CA 0.381 52.398 52.037 -0.032 0.000 0.748 28 A CB 0.758 19.725 19.000 -0.056 0.000 1.288 28 A HN 0.793 nan 8.150 nan 0.000 0.396 29 T N 1.086 115.671 114.554 0.052 0.000 13.512 29 T HA -0.307 4.043 4.350 -0.000 0.000 0.419 29 T C 1.160 175.905 174.700 0.075 0.000 1.441 29 T CA 2.905 65.048 62.100 0.071 0.000 2.352 29 T CB -1.282 67.601 68.868 0.025 0.000 2.794 29 T HN 2.411 nan 8.240 nan 0.000 0.542 30 G N 1.567 110.389 108.800 0.036 0.000 3.881 30 G HA2 0.583 4.543 3.960 -0.000 0.000 0.319 30 G HA3 0.583 4.543 3.960 -0.000 0.000 0.319 30 G C -0.468 174.432 174.900 -0.000 0.000 1.472 30 G CA 0.182 45.291 45.100 0.016 0.000 0.851 30 G HN 0.644 nan 8.290 nan 0.000 0.495 31 E N 0.719 120.917 120.200 -0.004 0.000 3.491 31 E HA 0.664 5.014 4.350 -0.000 0.000 0.337 31 E C -0.386 176.189 176.600 -0.041 0.000 0.545 31 E CA -0.336 56.050 56.400 -0.022 0.000 2.130 31 E CB 1.302 30.989 29.700 -0.022 0.000 2.087 31 E HN 0.182 nan 8.360 nan 0.000 0.434 32 T N 0.982 115.499 114.554 -0.061 0.000 2.928 32 T HA 0.446 4.796 4.350 -0.000 0.000 0.296 32 T C -1.435 173.182 174.700 -0.139 0.000 1.000 32 T CA -0.667 61.379 62.100 -0.090 0.000 0.989 32 T CB 1.311 70.130 68.868 -0.082 0.000 1.005 32 T HN 0.335 nan 8.240 nan 0.000 0.442 33 V N 0.962 120.756 119.914 -0.199 0.000 2.638 33 V HA 0.803 4.923 4.120 -0.000 0.000 0.306 33 V C -0.984 174.812 176.094 -0.496 0.000 1.052 33 V CA -0.910 61.180 62.300 -0.350 0.000 0.885 33 V CB 2.035 33.621 31.823 -0.395 0.000 0.999 33 V HN 0.858 nan 8.190 nan 0.000 0.424 34 E N 4.049 123.916 120.200 -0.555 0.000 2.234 34 E HA 0.563 4.913 4.350 -0.000 0.000 0.266 34 E C -1.736 174.489 176.600 -0.625 0.000 0.877 34 E CA -0.507 55.599 56.400 -0.491 0.000 0.758 34 E CB 2.549 32.098 29.700 -0.251 0.000 1.170 34 E HN 0.732 nan 8.360 nan 0.000 0.415 35 F N 1.620 121.433 119.950 -0.228 0.000 2.395 35 F HA 0.295 4.822 4.527 -0.000 0.000 0.347 35 F C 1.199 176.866 175.800 -0.221 0.000 1.157 35 F CA -0.519 57.332 58.000 -0.249 0.000 1.272 35 F CB 0.643 39.426 39.000 -0.360 0.000 1.607 35 F HN 0.643 nan 8.300 nan 0.000 0.571 36 A N 0.811 123.581 122.820 -0.085 0.000 2.225 36 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 36 A C 0.771 178.299 177.584 -0.093 0.000 1.164 36 A CA 0.654 52.647 52.037 -0.073 0.000 0.710 36 A CB -0.813 18.143 19.000 -0.073 0.000 0.780 36 A HN 0.603 nan 8.150 nan 0.000 0.473 37 E N -0.084 119.973 120.200 -0.238 0.000 2.028 37 E HA 0.496 4.846 4.350 -0.000 0.000 0.266 37 E C -0.737 175.626 176.600 -0.394 0.000 0.962 37 E CA -0.554 55.498 56.400 -0.580 0.000 0.784 37 E CB 0.971 29.798 29.700 -1.455 0.000 1.114 37 E HN 0.074 nan 8.360 nan 0.000 0.414 38 V N 4.931 124.947 119.914 0.170 0.000 2.540 38 V HA 0.379 4.499 4.120 -0.000 0.000 0.302 38 V C -0.221 176.159 176.094 0.476 0.000 1.035 38 V CA -1.004 61.519 62.300 0.373 0.000 0.873 38 V CB 1.285 33.240 31.823 0.221 0.000 0.992 38 V HN 0.822 nan 8.190 nan 0.000 0.428 39 L N 4.273 125.753 121.223 0.429 0.000 2.912 39 L HA 0.715 5.055 4.340 -0.000 0.000 0.240 39 L C -0.118 176.814 176.870 0.103 0.000 1.262 39 L CA 0.092 55.042 54.840 0.183 0.000 1.058 39 L CB 0.024 42.079 42.059 -0.006 0.000 1.383 39 L HN 0.724 nan 8.230 nan 0.000 0.512 40 M N 1.488 121.168 119.600 0.134 0.000 2.602 40 M HA 0.317 4.797 4.480 -0.000 0.000 0.267 40 M C -2.503 173.880 176.300 0.137 0.000 0.922 40 M CA -0.251 55.108 55.300 0.098 0.000 0.845 40 M CB 1.638 34.264 32.600 0.044 0.000 1.824 40 M HN 0.051 nan 8.290 nan 0.000 0.578 41 I N 2.416 123.063 120.570 0.130 0.000 2.647 41 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 41 I C 0.508 176.722 176.117 0.162 0.000 1.078 41 I CA -0.286 61.103 61.300 0.148 0.000 1.048 41 I CB 1.455 39.520 38.000 0.109 0.000 1.239 41 I HN 0.942 nan 8.210 nan 0.000 0.421 42 A N 5.808 128.742 122.820 0.189 0.000 2.109 42 A HA 0.148 4.468 4.320 -0.000 0.000 0.220 42 A C 1.220 178.856 177.584 0.085 0.000 1.613 42 A CA 1.352 53.500 52.037 0.184 0.000 0.620 42 A CB -0.583 18.483 19.000 0.111 0.000 1.212 42 A HN 0.986 nan 8.150 nan 0.000 0.508 43 N N -1.141 117.579 118.700 0.033 0.000 1.194 43 N HA -0.295 4.445 4.740 -0.000 0.000 0.131 43 N C 1.355 176.876 175.510 0.020 0.000 0.688 43 N CA 2.379 55.439 53.050 0.017 0.000 0.927 43 N CB -1.778 36.723 38.487 0.024 0.000 1.224 43 N HN 0.973 nan 8.380 nan 0.000 0.529 44 G N 0.479 109.294 108.800 0.025 0.000 2.395 44 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.214 44 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.214 44 G C 0.548 175.468 174.900 0.033 0.000 1.177 44 G CA 1.363 46.477 45.100 0.023 0.000 0.794 44 G HN 0.847 nan 8.290 nan 0.000 0.532 45 E N 0.120 120.344 120.200 0.041 0.000 2.340 45 E HA 0.206 4.556 4.350 -0.000 0.000 0.273 45 E C -1.230 175.407 176.600 0.060 0.000 0.891 45 E CA -0.637 55.791 56.400 0.046 0.000 0.757 45 E CB 1.985 31.706 29.700 0.035 0.000 1.231 45 E HN 0.195 nan 8.360 nan 0.000 0.439 46 E N 2.514 122.754 120.200 0.067 0.000 2.491 46 E HA 0.054 4.404 4.350 -0.000 0.000 0.250 46 E C -0.422 176.211 176.600 0.055 0.000 1.061 46 E CA -0.061 56.383 56.400 0.074 0.000 0.942 46 E CB 0.437 30.171 29.700 0.057 0.000 0.957 46 E HN 0.134 nan 8.360 nan 0.000 0.480 47 V N 6.898 126.850 119.914 0.064 0.000 2.157 47 V HA -0.023 4.097 4.120 -0.000 0.000 0.241 47 V C -0.177 175.946 176.094 0.049 0.000 1.349 47 V CA -0.152 62.180 62.300 0.054 0.000 1.319 47 V CB -0.773 31.087 31.823 0.061 0.000 1.421 47 V HN 0.538 nan 8.190 nan 0.000 0.501 48 K N 3.582 124.001 120.400 0.032 0.000 2.414 48 K HA 0.330 4.650 4.320 -0.000 0.000 0.272 48 K C -0.124 176.486 176.600 0.017 0.000 0.993 48 K CA -0.171 56.126 56.287 0.017 0.000 0.964 48 K CB 0.212 32.714 32.500 0.003 0.000 0.925 48 K HN 0.626 nan 8.250 nan 0.000 0.487 49 I N -1.212 119.361 120.570 0.005 0.000 2.287 49 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 49 I C 1.061 177.165 176.117 -0.020 0.000 1.069 49 I CA -0.433 60.868 61.300 0.001 0.000 1.237 49 I CB 1.054 39.049 38.000 -0.009 0.000 1.418 49 I HN 0.665 nan 8.210 nan 0.000 0.481 50 G N 5.494 114.290 108.800 -0.007 0.000 2.450 50 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.220 50 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.220 50 G C 0.700 175.585 174.900 -0.025 0.000 1.130 50 G CA 1.244 46.336 45.100 -0.013 0.000 0.760 50 G HN 0.674 nan 8.290 nan 0.000 0.557 51 V N -4.385 115.514 119.914 -0.025 0.000 3.158 51 V HA 0.644 4.764 4.120 -0.000 0.000 0.315 51 V C -2.837 173.198 176.094 -0.098 0.000 1.148 51 V CA -3.216 59.060 62.300 -0.039 0.000 1.042 51 V CB 1.601 33.423 31.823 -0.001 0.000 1.101 51 V HN -0.183 nan 8.190 nan 0.000 0.448 52 P HA 0.325 nan 4.420 nan 0.000 0.258 52 P C -1.154 175.935 177.300 -0.352 0.000 1.214 52 P CA 0.536 63.368 63.100 -0.446 0.000 0.872 52 P CB -0.897 30.611 31.700 -0.320 0.000 0.890 53 F N -0.183 119.792 119.950 0.042 0.000 2.134 53 F HA -0.199 4.328 4.527 -0.000 0.000 0.495 53 F C 0.677 176.503 175.800 0.043 0.000 1.259 53 F CA -0.374 57.658 58.000 0.053 0.000 1.591 53 F CB -1.676 37.365 39.000 0.068 0.000 2.539 53 F HN 0.117 nan 8.300 nan 0.000 0.726 54 V N 5.608 125.635 119.914 0.189 0.000 2.694 54 V HA 0.031 4.151 4.120 -0.000 0.000 0.306 54 V C 1.427 177.597 176.094 0.127 0.000 1.054 54 V CA 0.525 62.898 62.300 0.121 0.000 1.161 54 V CB 0.776 32.655 31.823 0.093 0.000 0.916 54 V HN 0.911 nan 8.190 nan 0.000 0.490 55 D N 5.175 125.631 120.400 0.094 0.000 2.269 55 D HA -0.130 4.510 4.640 -0.000 0.000 0.191 55 D C 1.100 177.441 176.300 0.068 0.000 1.007 55 D CA 1.723 55.770 54.000 0.079 0.000 0.855 55 D CB -1.133 39.700 40.800 0.055 0.000 0.979 55 D HN 0.777 nan 8.370 nan 0.000 0.452 56 G N -0.817 108.017 108.800 0.056 0.000 2.647 56 G HA2 0.372 4.332 3.960 -0.000 0.000 0.271 56 G HA3 0.372 4.332 3.960 -0.000 0.000 0.271 56 G C 0.587 175.520 174.900 0.054 0.000 1.300 56 G CA 0.816 45.944 45.100 0.046 0.000 0.997 56 G HN 1.041 nan 8.290 nan 0.000 0.533 57 G N -2.848 105.977 108.800 0.042 0.000 3.129 57 G HA2 0.300 4.260 3.960 -0.000 0.000 0.686 57 G HA3 0.300 4.260 3.960 -0.000 0.000 0.686 57 G C -0.518 174.403 174.900 0.035 0.000 0.989 57 G CA 0.086 45.213 45.100 0.046 0.000 0.810 57 G HN 1.941 nan 8.290 nan 0.000 0.539 58 V N 4.794 124.719 119.914 0.018 0.000 2.668 58 V HA 0.720 4.840 4.120 -0.000 0.000 0.304 58 V C 0.283 176.372 176.094 -0.009 0.000 1.071 58 V CA -1.224 61.073 62.300 -0.004 0.000 0.894 58 V CB 1.416 33.223 31.823 -0.027 0.000 1.008 58 V HN 0.900 nan 8.190 nan 0.000 0.425 59 I N 6.123 126.687 120.570 -0.009 0.000 2.395 59 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 59 I C 0.179 176.267 176.117 -0.049 0.000 1.023 59 I CA -0.351 60.934 61.300 -0.026 0.000 1.350 59 I CB 1.096 39.042 38.000 -0.089 0.000 1.409 59 I HN 0.570 nan 8.210 nan 0.000 0.507 60 K N 4.477 124.845 120.400 -0.054 0.000 2.221 60 K HA 0.881 5.201 4.320 -0.000 0.000 0.243 60 K C -0.899 175.662 176.600 -0.066 0.000 0.968 60 K CA -0.654 55.582 56.287 -0.084 0.000 0.846 60 K CB 2.251 34.711 32.500 -0.066 0.000 1.141 60 K HN 0.732 nan 8.250 nan 0.000 0.434 61 A N 1.105 123.869 122.820 -0.094 0.000 2.520 61 A HA 0.338 4.658 4.320 -0.000 0.000 0.298 61 A C -1.556 175.991 177.584 -0.062 0.000 1.051 61 A CA -0.625 51.379 52.037 -0.055 0.000 0.690 61 A CB 1.409 20.403 19.000 -0.010 0.000 1.281 61 A HN 0.778 nan 8.150 nan 0.000 0.402 62 E N 2.434 122.611 120.200 -0.037 0.000 2.070 62 E HA 0.469 4.819 4.350 -0.000 0.000 0.261 62 E C -0.988 175.591 176.600 -0.035 0.000 0.926 62 E CA -0.480 55.898 56.400 -0.035 0.000 0.760 62 E CB 0.748 30.434 29.700 -0.024 0.000 1.133 62 E HN 0.476 nan 8.360 nan 0.000 0.420 63 V N 4.402 124.291 119.914 -0.042 0.000 2.485 63 V HA 0.021 4.141 4.120 -0.000 0.000 0.287 63 V C 0.283 176.354 176.094 -0.039 0.000 1.022 63 V CA -0.206 62.064 62.300 -0.050 0.000 1.067 63 V CB 0.823 32.625 31.823 -0.035 0.000 0.967 63 V HN 0.462 nan 8.190 nan 0.000 0.479 64 V N 4.336 124.210 119.914 -0.067 0.000 2.260 64 V HA 0.739 4.859 4.120 -0.000 0.000 0.263 64 V C 0.434 176.490 176.094 -0.063 0.000 1.036 64 V CA -0.082 62.190 62.300 -0.046 0.000 0.874 64 V CB -0.233 31.566 31.823 -0.040 0.000 1.116 64 V HN 1.475 nan 8.190 nan 0.000 0.454 65 A N 2.358 125.180 122.820 0.003 0.000 2.435 65 A HA -0.112 4.208 4.320 -0.000 0.000 0.686 65 A C -0.333 177.255 177.584 0.007 0.000 0.138 65 A CA 0.106 52.193 52.037 0.084 0.000 0.025 65 A CB -1.030 18.007 19.000 0.061 0.000 3.974 65 A HN 0.972 nan 8.150 nan 0.000 0.548 66 H N 0.403 119.469 119.070 -0.006 0.000 2.472 66 H HA 0.746 5.302 4.556 -0.000 0.000 0.335 66 H C 0.930 176.343 175.328 0.142 0.000 1.136 66 H CA 0.314 56.389 56.048 0.045 0.000 1.264 66 H CB 1.463 31.326 29.762 0.168 0.000 1.486 66 H HN 1.401 nan 8.280 nan 0.000 0.517 67 G N 0.262 109.274 108.800 0.352 0.000 2.749 67 G HA2 0.620 4.580 3.960 -0.000 0.000 0.300 67 G HA3 0.620 4.580 3.960 -0.000 0.000 0.300 67 G C -1.321 173.717 174.900 0.230 0.000 1.352 67 G CA -1.094 44.200 45.100 0.323 0.000 0.789 67 G HN 0.483 nan 8.290 nan 0.000 0.509 68 R N -0.240 120.243 120.500 -0.029 0.000 2.539 68 R HA 0.482 4.822 4.340 -0.000 0.000 0.295 68 R C 0.510 176.665 176.300 -0.242 0.000 1.138 68 R CA -0.393 55.543 56.100 -0.273 0.000 0.936 68 R CB 1.672 31.620 30.300 -0.586 0.000 1.182 68 R HN 0.842 nan 8.270 nan 0.000 0.459 69 G N 1.665 110.278 108.800 -0.312 0.000 2.647 69 G HA2 0.028 3.988 3.960 -0.000 0.000 0.271 69 G HA3 0.028 3.988 3.960 -0.000 0.000 0.271 69 G C -0.312 174.471 174.900 -0.194 0.000 1.300 69 G CA -0.511 44.414 45.100 -0.291 0.000 0.997 69 G HN 0.476 nan 8.290 nan 0.000 0.533 70 E N -0.406 119.706 120.200 -0.147 0.000 2.492 70 E HA 0.159 4.509 4.350 -0.000 0.000 0.266 70 E C 0.482 177.030 176.600 -0.087 0.000 1.047 70 E CA 0.413 56.753 56.400 -0.100 0.000 0.968 70 E CB 0.313 29.968 29.700 -0.074 0.000 0.960 70 E HN 0.559 nan 8.360 nan 0.000 0.452 71 K N 0.025 120.384 120.400 -0.068 0.000 2.205 71 K HA 0.414 4.734 4.320 -0.000 0.000 0.279 71 K C -0.562 176.033 176.600 -0.008 0.000 1.027 71 K CA -0.916 55.346 56.287 -0.041 0.000 0.932 71 K CB 0.922 33.396 32.500 -0.043 0.000 1.032 71 K HN 0.312 nan 8.250 nan 0.000 0.466 72 V N -0.265 119.668 119.914 0.033 0.000 2.357 72 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 72 V C -0.658 175.456 176.094 0.033 0.000 1.018 72 V CA -1.106 61.211 62.300 0.029 0.000 0.841 72 V CB 0.949 32.793 31.823 0.034 0.000 0.991 72 V HN 0.639 nan 8.190 nan 0.000 0.437 73 K N 4.934 125.342 120.400 0.012 0.000 2.368 73 K HA 0.592 4.912 4.320 -0.000 0.000 0.282 73 K C -0.479 176.122 176.600 0.003 0.000 1.035 73 K CA 0.240 56.532 56.287 0.009 0.000 0.973 73 K CB 0.558 33.056 32.500 -0.004 0.000 0.957 73 K HN 0.808 nan 8.250 nan 0.000 0.474 74 I N 2.452 123.025 120.570 0.006 0.000 2.648 74 I HA 0.465 4.635 4.170 -0.000 0.000 0.304 74 I C -0.738 175.379 176.117 0.001 0.000 1.009 74 I CA -1.236 60.063 61.300 -0.002 0.000 1.114 74 I CB 1.826 39.822 38.000 -0.006 0.000 1.293 74 I HN 0.192 nan 8.210 nan 0.000 0.449 75 V N 2.058 121.971 119.914 -0.002 0.000 2.707 75 V HA 0.267 4.387 4.120 -0.000 0.000 0.271 75 V C -0.670 175.426 176.094 0.005 0.000 1.013 75 V CA -0.965 61.334 62.300 -0.002 0.000 0.908 75 V CB 0.823 32.635 31.823 -0.018 0.000 1.051 75 V HN 0.832 nan 8.190 nan 0.000 0.476 76 K N 3.764 124.161 120.400 -0.006 0.000 2.180 76 K HA 0.484 4.804 4.320 -0.000 0.000 0.250 76 K C -0.595 175.907 176.600 -0.163 0.000 1.135 76 K CA -0.408 55.857 56.287 -0.036 0.000 1.037 76 K CB 0.845 33.347 32.500 0.003 0.000 1.624 76 K HN 0.622 nan 8.250 nan 0.000 0.382 77 F N 2.471 122.264 119.950 -0.262 0.000 2.459 77 F HA 0.164 4.691 4.527 -0.000 0.000 0.346 77 F C 0.250 175.853 175.800 -0.329 0.000 1.128 77 F CA -0.497 57.304 58.000 -0.332 0.000 1.268 77 F CB 0.848 39.740 39.000 -0.180 0.000 1.161 77 F HN 0.480 nan 8.300 nan 0.000 0.583 78 R N 5.694 125.562 120.500 -1.053 0.000 2.518 78 R HA 0.276 4.616 4.340 -0.000 0.000 0.296 78 R C -1.091 174.760 176.300 -0.748 0.000 1.080 78 R CA -0.919 54.791 56.100 -0.650 0.000 0.922 78 R CB 0.890 31.033 30.300 -0.261 0.000 1.184 78 R HN 0.838 nan 8.270 nan 0.000 0.445 79 R N 2.774 122.950 120.500 -0.539 0.000 2.582 79 R HA 0.319 4.659 4.340 -0.000 0.000 0.271 79 R C 0.216 176.411 176.300 -0.176 0.000 1.078 79 R CA -0.212 55.660 56.100 -0.380 0.000 1.127 79 R CB 0.940 31.160 30.300 -0.133 0.000 1.038 79 R HN 0.856 nan 8.270 nan 0.000 0.500 80 R N 0.568 121.010 120.500 -0.096 0.000 1.611 80 R HA -0.159 4.181 4.340 -0.000 0.000 0.098 80 R C 0.318 176.619 176.300 0.002 0.000 0.923 80 R CA 2.035 58.121 56.100 -0.024 0.000 1.935 80 R CB -1.628 28.660 30.300 -0.019 0.000 0.491 80 R HN 0.673 nan 8.270 nan 0.000 0.702 81 K N 0.980 121.366 120.400 -0.023 0.000 2.665 81 K HA 0.097 4.417 4.320 -0.000 0.000 0.214 81 K C -0.597 176.056 176.600 0.088 0.000 1.032 81 K CA 0.766 57.072 56.287 0.032 0.000 1.198 81 K CB -0.879 31.636 32.500 0.024 0.000 0.941 81 K HN 0.569 nan 8.250 nan 0.000 0.491 82 H N -0.553 118.517 119.070 0.000 0.000 2.394 82 H HA -0.290 4.266 4.556 -0.000 0.000 0.322 82 H C -1.477 173.921 175.328 0.115 0.000 1.012 82 H CA 0.939 57.014 56.048 0.046 0.000 1.084 82 H CB -1.816 27.975 29.762 0.048 0.000 1.597 82 H HN 0.442 nan 8.280 nan 0.000 0.375 83 Y N 3.015 123.154 120.300 -0.268 0.000 2.401 83 Y HA 0.539 5.089 4.550 -0.000 0.000 0.330 83 Y C -1.257 174.549 175.900 -0.158 0.000 1.071 83 Y CA -0.775 57.164 58.100 -0.269 0.000 1.049 83 Y CB 1.031 39.354 38.460 -0.229 0.000 1.239 83 Y HN 0.635 nan 8.280 nan 0.000 0.437 84 R N 4.910 125.308 120.500 -0.170 0.000 2.739 84 R HA 0.683 5.023 4.340 -0.000 0.000 0.271 84 R C -2.270 174.010 176.300 -0.034 0.000 1.010 84 R CA -1.250 54.783 56.100 -0.111 0.000 0.897 84 R CB 2.735 33.191 30.300 0.261 0.000 1.236 84 R HN 0.694 nan 8.270 nan 0.000 0.466 85 K N 1.817 122.198 120.400 -0.032 0.000 2.557 85 K HA 0.237 4.557 4.320 -0.000 0.000 0.257 85 K C -1.739 174.880 176.600 0.031 0.000 0.933 85 K CA -0.515 55.803 56.287 0.053 0.000 0.820 85 K CB 2.407 34.983 32.500 0.127 0.000 1.330 85 K HN 0.719 nan 8.250 nan 0.000 0.432 86 Q N 1.951 121.774 119.800 0.038 0.000 2.375 86 Q HA 0.427 4.767 4.340 -0.000 0.000 0.271 86 Q C -1.347 174.672 176.000 0.032 0.000 1.074 86 Q CA -0.735 55.082 55.803 0.023 0.000 0.808 86 Q CB 2.854 31.599 28.738 0.012 0.000 1.327 86 Q HN 0.518 nan 8.270 nan 0.000 0.441 87 Q N 0.210 120.028 119.800 0.029 0.000 2.615 87 Q HA 0.850 5.190 4.340 -0.000 0.000 0.298 87 Q C -1.211 174.814 176.000 0.042 0.000 1.023 87 Q CA -0.918 54.909 55.803 0.039 0.000 0.768 87 Q CB 2.190 30.954 28.738 0.043 0.000 1.500 87 Q HN 0.796 nan 8.270 nan 0.000 0.441 88 G N -0.281 108.556 108.800 0.061 0.000 2.798 88 G HA2 0.651 4.611 3.960 -0.000 0.000 0.286 88 G HA3 0.651 4.611 3.960 -0.000 0.000 0.286 88 G C -2.006 172.987 174.900 0.154 0.000 1.389 88 G CA -0.329 44.817 45.100 0.077 0.000 0.894 88 G HN 0.776 nan 8.290 nan 0.000 0.488 89 H N -1.510 117.558 119.070 -0.002 0.000 3.057 89 H HA 0.421 4.977 4.556 -0.000 0.000 0.295 89 H C 0.344 175.659 175.328 -0.022 0.000 1.131 89 H CA -0.511 55.539 56.048 0.004 0.000 1.560 89 H CB 1.305 31.076 29.762 0.016 0.000 2.108 89 H HN 0.446 nan 8.280 nan 0.000 0.487 90 R N 1.789 121.928 120.500 -0.602 0.000 2.056 90 R HA 0.250 4.590 4.340 -0.000 0.000 0.215 90 R C -0.526 175.440 176.300 -0.556 0.000 1.205 90 R CA 1.145 56.959 56.100 -0.477 0.000 1.020 90 R CB 0.096 30.153 30.300 -0.404 0.000 0.911 90 R HN 0.770 nan 8.270 nan 0.000 0.451 91 Q N -1.308 118.136 119.800 -0.593 0.000 3.062 91 Q HA -0.147 4.193 4.340 -0.000 0.000 0.085 91 Q C -1.823 174.149 176.000 -0.047 0.000 1.615 91 Q CA 0.479 56.181 55.803 -0.168 0.000 0.328 91 Q CB -0.982 27.786 28.738 0.051 0.000 0.592 91 Q HN 0.247 nan 8.270 nan 0.000 0.321 92 W N 5.620 126.954 121.300 0.057 0.000 2.298 92 W HA 0.791 5.451 4.660 -0.000 0.000 0.358 92 W C 0.567 177.256 176.519 0.282 0.000 1.241 92 W CA 0.301 57.741 57.345 0.159 0.000 1.385 92 W CB 0.725 30.272 29.460 0.145 0.000 1.225 92 W HN 0.627 nan 8.180 nan 0.000 0.654 93 F N -0.654 119.470 119.950 0.290 0.000 2.773 93 F HA 0.744 5.271 4.527 -0.000 0.000 0.314 93 F C -0.603 175.260 175.800 0.106 0.000 1.160 93 F CA -0.992 57.105 58.000 0.163 0.000 0.920 93 F CB 1.341 40.396 39.000 0.092 0.000 1.323 93 F HN 0.406 nan 8.300 nan 0.000 0.457 94 T N -1.231 113.007 114.554 -0.527 0.000 2.858 94 T HA 0.737 5.087 4.350 -0.000 0.000 0.285 94 T C -1.819 172.370 174.700 -0.850 0.000 1.052 94 T CA -0.579 61.039 62.100 -0.803 0.000 1.009 94 T CB 2.159 70.612 68.868 -0.691 0.000 1.241 94 T HN 0.668 nan 8.240 nan 0.000 0.542 95 D N -0.237 119.820 120.400 -0.571 0.000 2.819 95 D HA 0.596 5.236 4.640 -0.000 0.000 0.232 95 D C -0.885 175.310 176.300 -0.176 0.000 1.160 95 D CA -0.421 53.382 54.000 -0.328 0.000 0.858 95 D CB 2.162 42.801 40.800 -0.268 0.000 1.610 95 D HN 0.780 nan 8.370 nan 0.000 0.481 96 V N -0.800 119.062 119.914 -0.085 0.000 2.789 96 V HA 0.541 4.661 4.120 -0.000 0.000 0.311 96 V C 0.331 176.422 176.094 -0.005 0.000 1.073 96 V CA -0.914 61.368 62.300 -0.030 0.000 0.921 96 V CB 2.216 34.060 31.823 0.034 0.000 1.009 96 V HN 0.570 nan 8.190 nan 0.000 0.426 97 K N 2.145 122.542 120.400 -0.006 0.000 2.387 97 K HA 0.383 4.703 4.320 -0.000 0.000 0.198 97 K C -0.129 176.478 176.600 0.011 0.000 1.022 97 K CA -0.426 55.863 56.287 0.004 0.000 1.128 97 K CB -0.138 32.361 32.500 -0.003 0.000 0.853 97 K HN 0.744 nan 8.250 nan 0.000 0.523 98 I N 2.164 122.742 120.570 0.013 0.000 4.803 98 I HA -0.294 3.876 4.170 -0.000 0.000 0.126 98 I C 1.237 177.356 176.117 0.004 0.000 1.178 98 I CA 1.025 62.332 61.300 0.010 0.000 2.663 98 I CB -1.260 36.760 38.000 0.034 0.000 1.913 98 I HN 0.377 nan 8.210 nan 0.000 0.326 99 T N 0.663 115.211 114.554 -0.010 0.000 2.942 99 T HA 0.366 4.716 4.350 -0.000 0.000 0.265 99 T C 0.899 175.594 174.700 -0.008 0.000 1.062 99 T CA 0.735 62.829 62.100 -0.011 0.000 1.139 99 T CB 0.228 69.083 68.868 -0.020 0.000 0.883 99 T HN 1.077 nan 8.240 nan 0.000 0.468 100 G N 0.119 108.912 108.800 -0.010 0.000 2.703 100 G HA2 0.582 4.542 3.960 -0.000 0.000 0.294 100 G HA3 0.582 4.542 3.960 -0.000 0.000 0.294 100 G C -1.640 173.259 174.900 -0.002 0.000 1.451 100 G CA -1.070 44.026 45.100 -0.006 0.000 0.869 100 G HN 0.354 nan 8.290 nan 0.000 0.516 101 I N 2.510 123.086 120.570 0.009 0.000 2.502 101 I HA 0.225 4.395 4.170 -0.000 0.000 0.276 101 I C 0.827 176.955 176.117 0.019 0.000 1.057 101 I CA -0.704 60.608 61.300 0.020 0.000 1.163 101 I CB 1.515 39.539 38.000 0.040 0.000 1.288 101 I HN 0.528 nan 8.210 nan 0.000 0.479 102 S N 4.640 120.348 115.700 0.012 0.000 2.537 102 S HA 0.467 4.937 4.470 -0.000 0.000 0.286 102 S C 0.592 175.206 174.600 0.023 0.000 1.299 102 S CA -0.566 57.641 58.200 0.012 0.000 1.067 102 S CB 1.092 64.294 63.200 0.004 0.000 0.864 102 S HN 0.616 nan 8.310 nan 0.000 0.494 103 A N 0.000 122.833 122.820 0.022 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.054 52.037 0.028 0.000 0.836 103 A CB 0.000 19.014 19.000 0.023 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486