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 3ofc_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 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 Y N 1.231 121.559 120.300 0.047 0.000 2.669 2 Y HA 1.063 5.613 4.550 0.000 0.000 0.335 2 Y C -1.114 174.832 175.900 0.076 0.000 1.116 2 Y CA -0.835 57.304 58.100 0.064 0.000 1.081 2 Y CB 0.875 39.374 38.460 0.065 0.000 1.297 2 Y HN 0.973 nan 8.280 nan 0.000 0.484 3 A N 0.749 123.728 122.820 0.266 0.000 2.587 3 A HA 0.799 5.119 4.320 -0.000 0.000 0.293 3 A C -1.404 176.390 177.584 0.350 0.000 1.087 3 A CA -0.296 51.861 52.037 0.199 0.000 0.692 3 A CB 1.432 20.506 19.000 0.123 0.000 1.291 3 A HN 1.781 nan 8.150 nan 0.000 0.407 4 V N -0.660 119.441 119.914 0.311 0.000 2.715 4 V HA 1.022 5.142 4.120 -0.000 0.000 0.310 4 V C -0.760 175.557 176.094 0.371 0.000 1.054 4 V CA -0.781 61.707 62.300 0.314 0.000 0.928 4 V CB 1.126 33.072 31.823 0.204 0.000 1.007 4 V HN 1.862 nan 8.190 nan 0.000 0.437 5 F N 0.960 120.966 119.950 0.094 0.000 2.703 5 F HA 0.722 5.249 4.527 -0.000 0.000 0.308 5 F C -1.035 174.780 175.800 0.024 0.000 1.126 5 F CA -1.055 56.965 58.000 0.033 0.000 0.959 5 F CB 1.806 40.768 39.000 -0.063 0.000 1.297 5 F HN 0.725 nan 8.300 nan 0.000 0.441 6 Q N 1.942 121.725 119.800 -0.029 0.000 2.303 6 Q HA 0.560 4.900 4.340 -0.000 0.000 0.257 6 Q C -0.223 175.691 176.000 -0.143 0.000 0.941 6 Q CA 0.409 56.148 55.803 -0.107 0.000 0.931 6 Q CB 1.738 30.505 28.738 0.048 0.000 1.215 6 Q HN 0.905 nan 8.270 nan 0.000 0.437 7 S N 1.779 117.343 115.700 -0.228 0.000 2.882 7 S HA 0.210 4.680 4.470 -0.000 0.000 0.258 7 S C 1.392 175.987 174.600 -0.008 0.000 1.081 7 S CA 0.558 58.677 58.200 -0.135 0.000 0.886 7 S CB -0.142 62.900 63.200 -0.262 0.000 0.855 7 S HN 0.752 nan 8.310 nan 0.000 0.467 8 G N 0.473 109.295 108.800 0.037 0.000 2.394 8 G HA2 0.359 4.319 3.960 -0.000 0.000 0.215 8 G HA3 0.359 4.319 3.960 -0.000 0.000 0.215 8 G C 1.127 176.052 174.900 0.041 0.000 1.165 8 G CA 0.796 45.937 45.100 0.068 0.000 0.784 8 G HN 1.547 nan 8.290 nan 0.000 0.535 9 G N -1.587 107.223 108.800 0.015 0.000 2.164 9 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.154 9 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.154 9 G C 0.045 174.929 174.900 -0.028 0.000 1.014 9 G CA 0.293 45.397 45.100 0.007 0.000 0.683 9 G HN 0.729 nan 8.290 nan 0.000 0.500 10 K N -0.626 119.740 120.400 -0.058 0.000 2.466 10 K HA 0.825 5.145 4.320 -0.000 0.000 0.277 10 K C -0.225 176.197 176.600 -0.297 0.000 1.039 10 K CA -0.736 55.452 56.287 -0.164 0.000 0.904 10 K CB 0.958 33.348 32.500 -0.182 0.000 1.506 10 K HN 0.209 nan 8.250 nan 0.000 0.441 11 Q N -0.164 119.309 119.800 -0.545 0.000 2.552 11 Q HA 0.601 4.941 4.340 -0.000 0.000 0.289 11 Q C -1.407 173.987 176.000 -1.011 0.000 1.097 11 Q CA -1.059 54.407 55.803 -0.561 0.000 0.812 11 Q CB 2.424 31.008 28.738 -0.256 0.000 1.460 11 Q HN 0.553 nan 8.270 nan 0.000 0.452 12 H N -0.383 118.467 119.070 -0.367 0.000 3.179 12 H HA 0.271 4.827 4.556 -0.000 0.000 0.331 12 H C -1.403 173.895 175.328 -0.049 0.000 1.013 12 H CA -0.613 55.276 56.048 -0.265 0.000 1.430 12 H CB 1.290 30.770 29.762 -0.471 0.000 1.895 12 H HN 0.317 nan 8.280 nan 0.000 0.468 13 R N 2.158 122.710 120.500 0.086 0.000 2.490 13 R HA 0.625 4.965 4.340 -0.000 0.000 0.280 13 R C -1.118 175.293 176.300 0.185 0.000 1.077 13 R CA -0.411 55.767 56.100 0.131 0.000 1.065 13 R CB 0.644 30.921 30.300 -0.039 0.000 1.003 13 R HN 0.430 nan 8.270 nan 0.000 0.470 14 V N 2.634 122.703 119.914 0.259 0.000 2.950 14 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 14 V C -1.317 174.919 176.094 0.237 0.000 1.297 14 V CA -0.491 61.960 62.300 0.252 0.000 0.962 14 V CB 2.767 34.811 31.823 0.369 0.000 1.081 14 V HN 0.919 nan 8.190 nan 0.000 0.432 15 S N 2.752 118.555 115.700 0.171 0.000 2.600 15 S HA 0.552 5.022 4.470 -0.000 0.000 0.300 15 S C -0.825 173.834 174.600 0.099 0.000 1.087 15 S CA -0.754 57.533 58.200 0.146 0.000 0.965 15 S CB 1.867 65.149 63.200 0.137 0.000 1.089 15 S HN 0.939 nan 8.310 nan 0.000 0.496 16 E N 0.064 120.308 120.200 0.074 0.000 2.360 16 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 16 E C 0.934 177.561 176.600 0.044 0.000 1.022 16 E CA 0.051 56.480 56.400 0.048 0.000 0.887 16 E CB 0.202 29.920 29.700 0.030 0.000 0.990 16 E HN 0.843 nan 8.360 nan 0.000 0.426 17 G N 2.670 111.493 108.800 0.038 0.000 2.279 17 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.223 17 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.223 17 G C 0.207 175.132 174.900 0.041 0.000 1.015 17 G CA 0.217 45.337 45.100 0.034 0.000 0.621 17 G HN 0.747 nan 8.290 nan 0.000 0.506 18 Q N 1.945 121.777 119.800 0.053 0.000 2.313 18 Q HA 0.515 4.855 4.340 -0.000 0.000 0.266 18 Q C -0.164 175.875 176.000 0.066 0.000 0.989 18 Q CA 0.416 56.254 55.803 0.059 0.000 0.890 18 Q CB 0.398 29.180 28.738 0.074 0.000 1.200 18 Q HN 0.294 nan 8.270 nan 0.000 0.396 19 T N 3.327 117.915 114.554 0.057 0.000 2.909 19 T HA 0.484 4.834 4.350 -0.000 0.000 0.289 19 T C -0.337 174.402 174.700 0.066 0.000 1.005 19 T CA -0.595 61.541 62.100 0.061 0.000 1.084 19 T CB 1.202 70.099 68.868 0.047 0.000 0.975 19 T HN 0.558 nan 8.240 nan 0.000 0.509 20 V N 0.509 120.468 119.914 0.075 0.000 2.962 20 V HA 0.702 4.822 4.120 -0.000 0.000 0.313 20 V C -0.589 175.530 176.094 0.042 0.000 1.099 20 V CA -1.473 60.862 62.300 0.060 0.000 0.971 20 V CB 2.023 33.881 31.823 0.058 0.000 1.028 20 V HN 0.795 nan 8.190 nan 0.000 0.430 21 R N 2.066 122.577 120.500 0.019 0.000 2.229 21 R HA 0.767 5.107 4.340 -0.000 0.000 0.332 21 R C -1.285 175.043 176.300 0.047 0.000 0.989 21 R CA -0.500 55.609 56.100 0.015 0.000 0.842 21 R CB 0.976 31.229 30.300 -0.078 0.000 1.119 21 R HN 0.848 nan 8.270 nan 0.000 0.456 22 L N 2.218 123.489 121.223 0.081 0.000 2.319 22 L HA 0.436 4.776 4.340 -0.000 0.000 0.267 22 L C 0.275 177.222 176.870 0.129 0.000 1.011 22 L CA -1.236 53.646 54.840 0.069 0.000 0.818 22 L CB 1.662 43.749 42.059 0.047 0.000 1.316 22 L HN 0.432 nan 8.230 nan 0.000 0.432 23 E N 1.414 121.686 120.200 0.118 0.000 2.467 23 E HA -0.049 4.301 4.350 -0.000 0.000 0.264 23 E C -0.261 176.401 176.600 0.102 0.000 1.020 23 E CA 0.182 56.660 56.400 0.130 0.000 0.945 23 E CB 0.472 30.235 29.700 0.106 0.000 0.942 23 E HN 0.328 nan 8.360 nan 0.000 0.449 24 K N 2.098 122.557 120.400 0.098 0.000 2.504 24 K HA -0.104 4.216 4.320 -0.000 0.000 0.278 24 K C -0.435 176.158 176.600 -0.011 0.000 1.025 24 K CA -0.042 56.246 56.287 0.001 0.000 1.093 24 K CB 0.223 32.722 32.500 -0.002 0.000 0.873 24 K HN 0.133 nan 8.250 nan 0.000 0.483 25 L N 3.613 124.803 121.223 -0.054 0.000 2.352 25 L HA 0.166 4.506 4.340 -0.000 0.000 0.269 25 L C 1.207 178.126 176.870 0.081 0.000 1.034 25 L CA 0.146 55.003 54.840 0.028 0.000 0.806 25 L CB 1.420 43.517 42.059 0.064 0.000 1.244 25 L HN 0.708 nan 8.230 nan 0.000 0.447 26 D N 0.551 120.995 120.400 0.072 0.000 2.213 26 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 26 D C 0.693 177.042 176.300 0.080 0.000 0.961 26 D CA 0.414 54.452 54.000 0.063 0.000 0.853 26 D CB 0.317 41.120 40.800 0.006 0.000 0.967 26 D HN 0.204 nan 8.370 nan 0.000 0.496 27 I N 2.268 122.886 120.570 0.080 0.000 3.153 27 I HA -0.167 4.003 4.170 -0.000 0.000 0.330 27 I C 1.232 177.391 176.117 0.071 0.000 1.198 27 I CA -0.131 61.205 61.300 0.061 0.000 1.475 27 I CB -0.992 37.043 38.000 0.058 0.000 1.295 27 I HN -0.149 nan 8.210 nan 0.000 0.540 28 A N 5.694 128.507 122.820 -0.011 0.000 2.346 28 A HA 0.257 4.577 4.320 -0.000 0.000 0.255 28 A C 1.492 179.030 177.584 -0.077 0.000 1.113 28 A CA 0.183 52.169 52.037 -0.086 0.000 0.798 28 A CB -0.141 18.815 19.000 -0.072 0.000 1.073 28 A HN 0.829 nan 8.150 nan 0.000 0.502 29 T N -0.197 114.273 114.554 -0.140 0.000 2.977 29 T HA 0.062 4.412 4.350 -0.000 0.000 0.271 29 T C 1.174 175.876 174.700 0.003 0.000 1.105 29 T CA 1.630 63.669 62.100 -0.101 0.000 1.116 29 T CB -0.073 68.732 68.868 -0.105 0.000 0.878 29 T HN 1.093 nan 8.240 nan 0.000 0.509 30 G N 0.104 108.902 108.800 -0.004 0.000 4.213 30 G HA2 0.244 4.204 3.960 -0.000 0.000 0.274 30 G HA3 0.244 4.204 3.960 -0.000 0.000 0.274 30 G C 0.113 175.012 174.900 -0.001 0.000 1.033 30 G CA -0.415 44.690 45.100 0.009 0.000 0.822 30 G HN 0.312 nan 8.290 nan 0.000 0.432 31 E N 0.381 120.578 120.200 -0.005 0.000 3.638 31 E HA 0.428 4.778 4.350 -0.000 0.000 0.289 31 E C -0.484 176.097 176.600 -0.032 0.000 1.464 31 E CA 0.092 56.479 56.400 -0.021 0.000 1.396 31 E CB 0.496 30.180 29.700 -0.026 0.000 1.303 31 E HN 0.038 nan 8.360 nan 0.000 0.785 32 T N 0.996 115.515 114.554 -0.057 0.000 2.881 32 T HA 0.356 4.706 4.350 -0.000 0.000 0.291 32 T C -0.347 174.266 174.700 -0.144 0.000 0.990 32 T CA -0.745 61.299 62.100 -0.093 0.000 0.976 32 T CB 1.098 69.914 68.868 -0.086 0.000 0.970 32 T HN 0.346 nan 8.240 nan 0.000 0.438 33 V N 0.739 120.518 119.914 -0.226 0.000 2.713 33 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 33 V C -0.261 175.518 176.094 -0.525 0.000 1.052 33 V CA -0.849 61.234 62.300 -0.362 0.000 0.967 33 V CB 1.805 33.354 31.823 -0.456 0.000 1.019 33 V HN 0.903 nan 8.190 nan 0.000 0.459 34 E N 1.964 121.851 120.200 -0.522 0.000 2.220 34 E HA 0.484 4.834 4.350 -0.000 0.000 0.256 34 E C -1.797 174.545 176.600 -0.431 0.000 0.881 34 E CA -0.639 55.499 56.400 -0.437 0.000 0.766 34 E CB 1.368 30.936 29.700 -0.219 0.000 1.187 34 E HN 0.676 nan 8.360 nan 0.000 0.419 35 F N 2.476 122.325 119.950 -0.168 0.000 2.405 35 F HA 0.285 4.812 4.527 -0.000 0.000 0.358 35 F C 1.012 176.733 175.800 -0.131 0.000 1.151 35 F CA -0.552 57.354 58.000 -0.158 0.000 1.161 35 F CB 1.088 39.904 39.000 -0.305 0.000 1.245 35 F HN 0.545 nan 8.300 nan 0.000 0.545 36 A N 2.649 125.498 122.820 0.048 0.000 2.370 36 A HA 0.283 4.603 4.320 -0.000 0.000 0.238 36 A C 0.140 177.659 177.584 -0.109 0.000 1.289 36 A CA -0.070 51.945 52.037 -0.036 0.000 0.885 36 A CB -0.738 18.232 19.000 -0.049 0.000 0.961 36 A HN 0.573 nan 8.150 nan 0.000 0.499 37 E N -0.337 119.780 120.200 -0.138 0.000 3.544 37 E HA 0.339 4.689 4.350 -0.000 0.000 0.264 37 E C -0.422 176.112 176.600 -0.111 0.000 1.225 37 E CA -0.592 55.573 56.400 -0.393 0.000 1.045 37 E CB -0.905 28.152 29.700 -1.071 0.000 1.338 37 E HN 0.308 nan 8.360 nan 0.000 0.395 38 V N 0.507 120.464 119.914 0.072 0.000 2.881 38 V HA 0.436 4.556 4.120 -0.000 0.000 0.303 38 V C 0.456 176.714 176.094 0.275 0.000 1.070 38 V CA -0.403 62.013 62.300 0.193 0.000 1.074 38 V CB 0.823 32.735 31.823 0.149 0.000 1.012 38 V HN 0.633 nan 8.190 nan 0.000 0.482 39 L N 2.212 123.603 121.223 0.281 0.000 3.016 39 L HA 0.654 4.994 4.340 -0.000 0.000 0.267 39 L C 0.213 177.173 176.870 0.150 0.000 1.182 39 L CA -0.025 54.968 54.840 0.255 0.000 0.997 39 L CB 0.093 42.302 42.059 0.250 0.000 1.354 39 L HN 0.749 nan 8.230 nan 0.000 0.569 40 M N 1.228 120.911 119.600 0.138 0.000 2.569 40 M HA 0.531 5.011 4.480 -0.000 0.000 0.287 40 M C -2.411 173.907 176.300 0.030 0.000 1.130 40 M CA -0.263 55.084 55.300 0.079 0.000 0.885 40 M CB 2.719 35.379 32.600 0.100 0.000 1.759 40 M HN 0.069 nan 8.290 nan 0.000 0.515 41 I N 2.745 123.280 120.570 -0.059 0.000 2.656 41 I HA 0.825 4.995 4.170 -0.000 0.000 0.292 41 I C -0.831 175.118 176.117 -0.279 0.000 1.144 41 I CA -0.770 60.438 61.300 -0.152 0.000 1.038 41 I CB 2.198 40.156 38.000 -0.070 0.000 1.244 41 I HN 0.786 nan 8.210 nan 0.000 0.420 42 A N 4.819 127.318 122.820 -0.536 0.000 2.401 42 A HA 0.795 5.115 4.320 -0.000 0.000 0.310 42 A C -1.163 176.243 177.584 -0.296 0.000 1.075 42 A CA -0.449 51.281 52.037 -0.512 0.000 0.746 42 A CB 1.888 20.332 19.000 -0.926 0.000 1.277 42 A HN 0.895 nan 8.150 nan 0.000 0.425 43 N N -0.080 118.539 118.700 -0.136 0.000 3.461 43 N HA 0.387 5.127 4.740 -0.000 0.000 0.295 43 N C 1.283 176.789 175.510 -0.007 0.000 1.483 43 N CA -0.207 52.812 53.050 -0.051 0.000 0.748 43 N CB 0.501 38.964 38.487 -0.039 0.000 3.041 43 N HN 0.620 nan 8.380 nan 0.000 0.487 44 G N -0.459 108.341 108.800 0.000 0.000 2.464 44 G HA2 0.011 3.971 3.960 -0.000 0.000 0.217 44 G HA3 0.011 3.971 3.960 -0.000 0.000 0.217 44 G C -0.016 174.887 174.900 0.004 0.000 1.138 44 G CA 0.994 46.100 45.100 0.010 0.000 0.793 44 G HN 0.292 nan 8.290 nan 0.000 0.539 45 E N 0.072 120.267 120.200 -0.009 0.000 2.274 45 E HA 0.266 4.616 4.350 -0.000 0.000 0.269 45 E C -0.925 175.659 176.600 -0.027 0.000 0.891 45 E CA -0.465 55.928 56.400 -0.011 0.000 0.784 45 E CB 2.369 32.066 29.700 -0.006 0.000 1.225 45 E HN 0.384 nan 8.360 nan 0.000 0.412 46 E N 1.448 121.631 120.200 -0.029 0.000 2.404 46 E HA 0.521 4.871 4.350 -0.000 0.000 0.264 46 E C -1.160 175.422 176.600 -0.031 0.000 0.946 46 E CA -0.923 55.446 56.400 -0.051 0.000 0.806 46 E CB 1.528 31.177 29.700 -0.086 0.000 1.334 46 E HN 0.084 nan 8.360 nan 0.000 0.429 47 V N 2.274 122.167 119.914 -0.036 0.000 2.349 47 V HA 0.269 4.389 4.120 -0.000 0.000 0.284 47 V C -0.966 175.129 176.094 0.002 0.000 1.014 47 V CA -0.940 61.353 62.300 -0.012 0.000 0.826 47 V CB 0.841 32.660 31.823 -0.007 0.000 1.009 47 V HN 0.543 nan 8.190 nan 0.000 0.431 48 K N 5.324 125.731 120.400 0.011 0.000 2.227 48 K HA 0.501 4.821 4.320 -0.000 0.000 0.280 48 K C 0.006 176.619 176.600 0.021 0.000 1.041 48 K CA -0.653 55.646 56.287 0.020 0.000 0.905 48 K CB 0.348 32.858 32.500 0.017 0.000 1.068 48 K HN 0.701 nan 8.250 nan 0.000 0.470 49 I N 0.455 121.045 120.570 0.033 0.000 3.197 49 I HA -0.074 4.096 4.170 -0.000 0.000 0.293 49 I C 1.088 177.204 176.117 -0.002 0.000 1.227 49 I CA 0.226 61.542 61.300 0.027 0.000 1.369 49 I CB -0.528 37.485 38.000 0.022 0.000 1.441 49 I HN 0.769 nan 8.210 nan 0.000 0.539 50 G N 6.204 115.006 108.800 0.003 0.000 2.586 50 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 50 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 50 G C 0.880 175.765 174.900 -0.024 0.000 1.216 50 G CA 1.439 46.535 45.100 -0.006 0.000 0.786 50 G HN 0.749 nan 8.290 nan 0.000 0.583 51 V N -1.463 118.435 119.914 -0.027 0.000 3.781 51 V HA 0.477 4.597 4.120 -0.000 0.000 0.271 51 V C -2.094 173.927 176.094 -0.120 0.000 0.951 51 V CA -1.836 60.427 62.300 -0.061 0.000 0.896 51 V CB 0.226 32.025 31.823 -0.040 0.000 1.224 51 V HN 0.180 nan 8.190 nan 0.000 0.403 52 P HA 0.388 nan 4.420 nan 0.000 0.276 52 P C -1.154 175.976 177.300 -0.284 0.000 1.252 52 P CA -0.011 62.783 63.100 -0.510 0.000 0.802 52 P CB -0.023 31.006 31.700 -1.118 0.000 1.035 53 F N -3.172 116.799 119.950 0.035 0.000 2.115 53 F HA -0.167 4.360 4.527 -0.000 0.000 0.478 53 F C 0.315 176.134 175.800 0.032 0.000 1.242 53 F CA -0.749 57.276 58.000 0.041 0.000 1.540 53 F CB -2.261 36.765 39.000 0.043 0.000 2.457 53 F HN 0.221 nan 8.300 nan 0.000 0.726 54 V N 3.179 123.229 119.914 0.227 0.000 2.498 54 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 54 V C 1.270 177.423 176.094 0.098 0.000 1.048 54 V CA -0.102 62.271 62.300 0.123 0.000 0.967 54 V CB 1.516 33.392 31.823 0.087 0.000 0.988 54 V HN 0.868 nan 8.190 nan 0.000 0.473 55 D N 5.367 125.810 120.400 0.072 0.000 2.855 55 D HA -0.278 4.362 4.640 -0.000 0.000 0.242 55 D C 1.226 177.552 176.300 0.044 0.000 1.105 55 D CA 2.334 56.367 54.000 0.054 0.000 0.977 55 D CB -0.743 40.078 40.800 0.035 0.000 1.241 55 D HN 0.985 nan 8.370 nan 0.000 0.500 56 G N 0.374 109.192 108.800 0.030 0.000 3.936 56 G HA2 0.471 4.431 3.960 -0.000 0.000 0.296 56 G HA3 0.471 4.431 3.960 -0.000 0.000 0.296 56 G C 0.435 175.343 174.900 0.014 0.000 1.121 56 G CA 0.070 45.180 45.100 0.018 0.000 0.899 56 G HN 0.564 nan 8.290 nan 0.000 0.542 57 G N -0.361 108.455 108.800 0.027 0.000 2.442 57 G HA2 0.480 4.440 3.960 -0.000 0.000 0.249 57 G HA3 0.480 4.440 3.960 -0.000 0.000 0.249 57 G C -0.840 174.067 174.900 0.011 0.000 1.263 57 G CA -0.152 44.964 45.100 0.026 0.000 0.846 57 G HN 0.838 nan 8.290 nan 0.000 0.555 58 V N 3.313 123.228 119.914 0.001 0.000 3.000 58 V HA 0.612 4.732 4.120 -0.000 0.000 0.300 58 V C -1.191 174.885 176.094 -0.029 0.000 1.251 58 V CA -0.973 61.317 62.300 -0.017 0.000 0.972 58 V CB 1.875 33.678 31.823 -0.033 0.000 1.065 58 V HN 0.669 nan 8.190 nan 0.000 0.431 59 I N 5.510 126.051 120.570 -0.048 0.000 2.436 59 I HA 0.533 4.703 4.170 -0.000 0.000 0.289 59 I C -0.265 175.747 176.117 -0.176 0.000 1.010 59 I CA -0.778 60.468 61.300 -0.091 0.000 1.098 59 I CB 2.086 40.011 38.000 -0.125 0.000 1.266 59 I HN 0.541 nan 8.210 nan 0.000 0.434 60 K N 4.790 125.097 120.400 -0.155 0.000 2.138 60 K HA 0.862 5.182 4.320 -0.000 0.000 0.263 60 K C -0.798 175.695 176.600 -0.178 0.000 0.965 60 K CA -0.540 55.632 56.287 -0.191 0.000 0.868 60 K CB 2.392 34.818 32.500 -0.124 0.000 1.083 60 K HN 0.727 nan 8.250 nan 0.000 0.443 61 A N 2.101 124.788 122.820 -0.222 0.000 2.589 61 A HA 0.345 4.665 4.320 -0.000 0.000 0.296 61 A C -1.628 175.886 177.584 -0.118 0.000 1.062 61 A CA -0.928 51.028 52.037 -0.135 0.000 0.686 61 A CB 1.247 20.188 19.000 -0.098 0.000 1.282 61 A HN 0.824 nan 8.150 nan 0.000 0.404 62 E N 0.796 120.966 120.200 -0.049 0.000 2.166 62 E HA 0.560 4.910 4.350 -0.000 0.000 0.275 62 E C -0.077 176.532 176.600 0.014 0.000 0.941 62 E CA -0.864 55.519 56.400 -0.028 0.000 0.784 62 E CB 1.804 31.495 29.700 -0.016 0.000 1.115 62 E HN 1.331 nan 8.360 nan 0.000 0.399 63 V N 2.035 121.968 119.914 0.031 0.000 2.673 63 V HA 0.217 4.337 4.120 -0.000 0.000 0.303 63 V C -0.251 175.905 176.094 0.103 0.000 1.046 63 V CA -0.158 62.197 62.300 0.091 0.000 1.126 63 V CB 0.910 32.824 31.823 0.151 0.000 0.934 63 V HN 0.594 nan 8.190 nan 0.000 0.487 64 V N 5.325 125.317 119.914 0.131 0.000 2.467 64 V HA 0.793 4.913 4.120 -0.000 0.000 0.260 64 V C 0.267 176.462 176.094 0.168 0.000 0.963 64 V CA 0.046 62.418 62.300 0.121 0.000 0.856 64 V CB -0.337 31.542 31.823 0.093 0.000 1.087 64 V HN 2.337 nan 8.190 nan 0.000 0.467 65 A N 2.305 125.248 122.820 0.204 0.000 2.435 65 A HA -0.083 4.237 4.320 -0.000 0.000 0.686 65 A C -0.473 177.318 177.584 0.346 0.000 0.138 65 A CA -0.166 52.018 52.037 0.245 0.000 0.024 65 A CB -1.049 18.073 19.000 0.202 0.000 3.974 65 A HN 0.857 nan 8.150 nan 0.000 0.548 66 H N 0.377 119.488 119.070 0.069 0.000 2.492 66 H HA 0.693 5.249 4.556 -0.000 0.000 0.345 66 H C 0.677 175.887 175.328 -0.196 0.000 1.136 66 H CA -0.001 56.021 56.048 -0.042 0.000 1.202 66 H CB 2.024 31.780 29.762 -0.011 0.000 1.524 66 H HN 1.460 nan 8.280 nan 0.000 0.506 67 G N 1.370 109.658 108.800 -0.854 0.000 2.606 67 G HA2 0.359 4.319 3.960 -0.000 0.000 0.300 67 G HA3 0.359 4.319 3.960 -0.000 0.000 0.300 67 G C -1.403 172.759 174.900 -1.230 0.000 1.360 67 G CA -0.882 43.711 45.100 -0.846 0.000 0.783 67 G HN 0.447 nan 8.290 nan 0.000 0.484 68 R N -0.546 119.657 120.500 -0.496 0.000 2.637 68 R HA 0.599 4.939 4.340 -0.000 0.000 0.291 68 R C 0.453 176.820 176.300 0.111 0.000 0.963 68 R CA -0.523 55.334 56.100 -0.404 0.000 0.901 68 R CB 2.082 31.914 30.300 -0.781 0.000 1.160 68 R HN 0.732 nan 8.270 nan 0.000 0.457 69 G N 0.941 109.806 108.800 0.109 0.000 2.667 69 G HA2 0.018 3.978 3.960 -0.000 0.000 0.250 69 G HA3 0.018 3.978 3.960 -0.000 0.000 0.250 69 G C -0.274 174.620 174.900 -0.009 0.000 1.212 69 G CA -0.500 44.649 45.100 0.081 0.000 0.874 69 G HN 0.519 nan 8.290 nan 0.000 0.561 70 E N 0.241 120.437 120.200 -0.006 0.000 2.415 70 E HA 0.021 4.371 4.350 -0.000 0.000 0.263 70 E C 0.417 177.006 176.600 -0.018 0.000 0.995 70 E CA 0.143 56.533 56.400 -0.017 0.000 0.915 70 E CB 0.835 30.528 29.700 -0.012 0.000 0.951 70 E HN 0.342 nan 8.360 nan 0.000 0.449 71 K N 1.478 121.859 120.400 -0.031 0.000 2.559 71 K HA -0.025 4.295 4.320 -0.000 0.000 0.279 71 K C -0.603 176.007 176.600 0.016 0.000 0.967 71 K CA 0.165 56.440 56.287 -0.019 0.000 1.000 71 K CB 0.568 33.054 32.500 -0.023 0.000 0.890 71 K HN 0.239 nan 8.250 nan 0.000 0.501 72 V N 3.966 123.913 119.914 0.054 0.000 2.656 72 V HA 0.364 4.484 4.120 -0.000 0.000 0.307 72 V C -1.169 174.956 176.094 0.052 0.000 1.051 72 V CA -0.918 61.414 62.300 0.052 0.000 0.893 72 V CB 1.817 33.681 31.823 0.067 0.000 0.999 72 V HN 0.684 nan 8.190 nan 0.000 0.426 73 K N 5.187 125.604 120.400 0.028 0.000 2.249 73 K HA 0.492 4.812 4.320 -0.000 0.000 0.280 73 K C -0.955 175.657 176.600 0.020 0.000 1.033 73 K CA -0.197 56.103 56.287 0.022 0.000 0.946 73 K CB 1.590 34.094 32.500 0.007 0.000 1.005 73 K HN 0.583 nan 8.250 nan 0.000 0.469 74 I N 2.701 123.284 120.570 0.021 0.000 2.355 74 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 74 I C -0.553 175.574 176.117 0.017 0.000 0.999 74 I CA -0.563 60.747 61.300 0.016 0.000 1.163 74 I CB 1.734 39.741 38.000 0.013 0.000 1.316 74 I HN 0.104 nan 8.210 nan 0.000 0.454 75 V N 7.054 126.982 119.914 0.023 0.000 2.448 75 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 75 V C -0.251 175.884 176.094 0.068 0.000 1.025 75 V CA -0.846 61.473 62.300 0.032 0.000 0.859 75 V CB 1.736 33.570 31.823 0.018 0.000 0.988 75 V HN 0.553 nan 8.190 nan 0.000 0.431 76 K N 5.315 125.763 120.400 0.080 0.000 2.450 76 K HA 0.585 4.905 4.320 -0.000 0.000 0.257 76 K C -1.359 175.361 176.600 0.200 0.000 0.953 76 K CA -0.311 56.062 56.287 0.144 0.000 0.844 76 K CB 2.139 34.729 32.500 0.149 0.000 1.103 76 K HN 0.587 nan 8.250 nan 0.000 0.429 77 F N 2.164 122.166 119.950 0.085 0.000 2.561 77 F HA 0.475 5.002 4.527 -0.000 0.000 0.313 77 F C -1.010 174.882 175.800 0.154 0.000 1.126 77 F CA -0.938 57.115 58.000 0.088 0.000 0.918 77 F CB 1.585 40.607 39.000 0.036 0.000 1.199 77 F HN 0.309 nan 8.300 nan 0.000 0.444 78 R N 5.855 126.071 120.500 -0.473 0.000 2.320 78 R HA 0.366 4.706 4.340 -0.000 0.000 0.319 78 R C -0.785 175.099 176.300 -0.694 0.000 0.969 78 R CA -0.817 55.046 56.100 -0.394 0.000 0.857 78 R CB 0.690 30.915 30.300 -0.125 0.000 1.160 78 R HN 0.772 nan 8.270 nan 0.000 0.491 79 R N 3.585 123.754 120.500 -0.551 0.000 2.583 79 R HA -0.003 4.337 4.340 -0.000 0.000 0.274 79 R C -0.311 175.891 176.300 -0.164 0.000 0.998 79 R CA 0.506 56.412 56.100 -0.324 0.000 1.081 79 R CB 0.291 30.573 30.300 -0.030 0.000 0.940 79 R HN 0.887 nan 8.270 nan 0.000 0.413 80 R N -0.175 120.278 120.500 -0.077 0.000 4.021 80 R HA -0.178 4.162 4.340 -0.000 0.000 0.448 80 R C 0.048 176.345 176.300 -0.005 0.000 0.916 80 R CA 1.875 57.966 56.100 -0.014 0.000 1.618 80 R CB -1.156 29.139 30.300 -0.009 0.000 2.271 80 R HN 0.594 nan 8.270 nan 0.000 0.507 81 K N 1.409 121.786 120.400 -0.039 0.000 2.596 81 K HA 0.065 4.385 4.320 -0.000 0.000 0.211 81 K C -0.046 176.626 176.600 0.121 0.000 1.046 81 K CA -0.069 56.225 56.287 0.012 0.000 1.202 81 K CB -0.398 32.074 32.500 -0.047 0.000 0.925 81 K HN 0.332 nan 8.250 nan 0.000 0.486 82 H N 0.206 119.278 119.070 0.004 0.000 2.626 82 H HA -0.281 4.275 4.556 0.000 0.000 0.317 82 H C -1.533 173.863 175.328 0.112 0.000 1.140 82 H CA 0.604 56.682 56.048 0.049 0.000 1.134 82 H CB -1.789 28.000 29.762 0.044 0.000 1.486 82 H HN 0.412 nan 8.280 nan 0.000 0.417 83 Y N 0.735 120.969 120.300 -0.110 0.000 2.442 83 Y HA 0.555 5.105 4.550 -0.000 0.000 0.330 83 Y C -1.340 174.514 175.900 -0.077 0.000 1.100 83 Y CA -0.457 57.562 58.100 -0.136 0.000 1.034 83 Y CB 1.068 39.458 38.460 -0.115 0.000 1.285 83 Y HN 0.464 nan 8.280 nan 0.000 0.440 84 R N 3.574 123.641 120.500 -0.721 0.000 2.664 84 R HA 0.765 5.105 4.340 -0.000 0.000 0.266 84 R C -2.177 173.783 176.300 -0.567 0.000 1.046 84 R CA -1.287 54.514 56.100 -0.498 0.000 0.885 84 R CB 2.283 32.606 30.300 0.039 0.000 1.254 84 R HN 0.638 nan 8.270 nan 0.000 0.465 85 K N 1.467 121.660 120.400 -0.345 0.000 2.527 85 K HA 0.368 4.688 4.320 -0.000 0.000 0.260 85 K C -1.373 175.181 176.600 -0.076 0.000 0.937 85 K CA -1.021 55.151 56.287 -0.193 0.000 0.826 85 K CB 2.696 35.090 32.500 -0.176 0.000 1.359 85 K HN 0.537 nan 8.250 nan 0.000 0.434 86 Q N 1.158 120.928 119.800 -0.050 0.000 2.337 86 Q HA 0.317 4.657 4.340 -0.000 0.000 0.266 86 Q C -1.537 174.458 176.000 -0.009 0.000 1.023 86 Q CA -0.724 55.066 55.803 -0.022 0.000 0.829 86 Q CB 2.550 31.273 28.738 -0.025 0.000 1.306 86 Q HN 0.527 nan 8.270 nan 0.000 0.449 87 Q N 0.965 120.769 119.800 0.007 0.000 2.331 87 Q HA 0.677 5.017 4.340 -0.000 0.000 0.272 87 Q C -1.233 174.790 176.000 0.038 0.000 1.062 87 Q CA -0.762 55.054 55.803 0.022 0.000 0.806 87 Q CB 1.821 30.577 28.738 0.029 0.000 1.312 87 Q HN 0.830 nan 8.270 nan 0.000 0.431 88 G N 1.649 110.477 108.800 0.046 0.000 2.356 88 G HA2 0.513 4.473 3.960 -0.000 0.000 0.322 88 G HA3 0.513 4.473 3.960 -0.000 0.000 0.322 88 G C -1.549 173.418 174.900 0.112 0.000 1.125 88 G CA -0.089 45.044 45.100 0.056 0.000 0.885 88 G HN 0.736 nan 8.290 nan 0.000 0.467 89 H N 0.591 119.656 119.070 -0.009 0.000 3.038 89 H HA 0.521 5.077 4.556 -0.000 0.000 0.362 89 H C 0.493 175.807 175.328 -0.023 0.000 1.167 89 H CA -0.827 55.216 56.048 -0.009 0.000 1.197 89 H CB 1.745 31.511 29.762 0.006 0.000 1.840 89 H HN 0.413 nan 8.280 nan 0.000 0.540 90 R N 1.414 121.511 120.500 -0.671 0.000 2.107 90 R HA 0.143 4.483 4.340 -0.000 0.000 0.195 90 R C -0.664 175.411 176.300 -0.375 0.000 1.214 90 R CA 0.454 56.312 56.100 -0.403 0.000 1.129 90 R CB 0.446 30.544 30.300 -0.336 0.000 1.045 90 R HN 0.729 nan 8.270 nan 0.000 0.489 91 Q N -0.528 118.970 119.800 -0.502 0.000 2.418 91 Q HA -0.133 4.207 4.340 -0.000 0.000 0.226 91 Q C -1.846 174.145 176.000 -0.015 0.000 1.137 91 Q CA 0.149 55.886 55.803 -0.111 0.000 0.438 91 Q CB -1.148 27.707 28.738 0.195 0.000 0.561 91 Q HN 0.226 nan 8.270 nan 0.000 0.320 92 W N 5.163 126.475 121.300 0.020 0.000 2.093 92 W HA 0.595 5.255 4.660 0.000 0.000 0.352 92 W C 0.750 177.314 176.519 0.075 0.000 1.294 92 W CA 0.801 58.119 57.345 -0.045 0.000 1.290 92 W CB 0.489 29.896 29.460 -0.089 0.000 1.149 92 W HN 0.579 nan 8.180 nan 0.000 0.606 93 F N -1.349 118.772 119.950 0.285 0.000 2.745 93 F HA 0.795 5.322 4.527 -0.000 0.000 0.316 93 F C -0.570 175.238 175.800 0.014 0.000 1.155 93 F CA -1.457 56.615 58.000 0.120 0.000 0.937 93 F CB 1.086 40.129 39.000 0.071 0.000 1.361 93 F HN 0.236 nan 8.300 nan 0.000 0.472 94 T N -1.524 113.149 114.554 0.199 0.000 2.912 94 T HA 0.582 4.932 4.350 -0.000 0.000 0.299 94 T C -1.904 172.919 174.700 0.206 0.000 1.052 94 T CA -0.703 61.388 62.100 -0.015 0.000 0.996 94 T CB 2.033 70.619 68.868 -0.470 0.000 1.070 94 T HN 0.593 nan 8.240 nan 0.000 0.465 95 D N 1.679 122.210 120.400 0.217 0.000 2.217 95 D HA 0.562 5.202 4.640 -0.000 0.000 0.243 95 D C 0.043 176.419 176.300 0.127 0.000 1.054 95 D CA -0.284 53.814 54.000 0.163 0.000 0.838 95 D CB 1.887 42.782 40.800 0.159 0.000 1.162 95 D HN 0.751 nan 8.370 nan 0.000 0.472 96 V N -0.253 119.732 119.914 0.117 0.000 2.769 96 V HA 0.486 4.606 4.120 -0.000 0.000 0.312 96 V C 0.812 176.959 176.094 0.087 0.000 1.061 96 V CA -0.743 61.620 62.300 0.105 0.000 0.931 96 V CB 2.673 34.576 31.823 0.133 0.000 1.010 96 V HN 0.432 nan 8.190 nan 0.000 0.433 97 K N 1.955 122.390 120.400 0.059 0.000 2.284 97 K HA 0.372 4.692 4.320 -0.000 0.000 0.198 97 K C -0.051 176.574 176.600 0.043 0.000 1.048 97 K CA 0.386 56.702 56.287 0.049 0.000 0.987 97 K CB 0.146 32.668 32.500 0.035 0.000 0.800 97 K HN 0.749 nan 8.250 nan 0.000 0.486 98 I N 2.154 122.739 120.570 0.025 0.000 7.505 98 I HA -0.224 3.946 4.170 -0.000 0.000 0.126 98 I C 0.553 176.671 176.117 0.002 0.000 1.841 98 I CA 0.830 62.137 61.300 0.012 0.000 2.037 98 I CB -1.589 36.441 38.000 0.050 0.000 3.664 98 I HN 0.424 nan 8.210 nan 0.000 0.169 99 T N 0.932 115.472 114.554 -0.023 0.000 2.954 99 T HA 0.256 4.606 4.350 -0.000 0.000 0.252 99 T C 1.281 175.966 174.700 -0.025 0.000 0.983 99 T CA 0.721 62.810 62.100 -0.019 0.000 0.941 99 T CB 0.854 69.706 68.868 -0.027 0.000 1.141 99 T HN 0.720 nan 8.240 nan 0.000 0.500 100 G N 2.981 111.755 108.800 -0.044 0.000 2.713 100 G HA2 0.293 4.253 3.960 -0.000 0.000 0.170 100 G HA3 0.293 4.253 3.960 -0.000 0.000 0.170 100 G C 0.687 175.572 174.900 -0.024 0.000 1.724 100 G CA 0.529 45.601 45.100 -0.046 0.000 0.892 100 G HN 0.673 nan 8.290 nan 0.000 0.376 101 I N 0.098 120.654 120.570 -0.024 0.000 5.998 101 I HA -0.184 3.986 4.170 -0.000 0.000 0.126 101 I C 0.197 176.308 176.117 -0.010 0.000 1.819 101 I CA 0.377 61.674 61.300 -0.005 0.000 2.045 101 I CB -2.923 35.086 38.000 0.015 0.000 3.421 101 I HN 0.142 nan 8.210 nan 0.000 0.171 102 S N 1.681 117.370 115.700 -0.018 0.000 2.509 102 S HA 0.456 4.926 4.470 -0.000 0.000 0.287 102 S C 1.182 175.775 174.600 -0.011 0.000 1.248 102 S CA 0.200 58.390 58.200 -0.016 0.000 1.089 102 S CB 1.209 64.395 63.200 -0.022 0.000 0.900 102 S HN 0.626 nan 8.310 nan 0.000 0.496 103 A N 0.000 122.814 122.820 -0.010 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 103 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486