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 3k3s_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXQYIKIHAL DNVAVALADL AEGTEVSVDN QTVTLRQDVA RGHKFALTDI DATA SEQUENCE AKGANVIKYG LPIGYALADI AAGEHVHAHN TRTNL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.918 174.900 0.030 0.000 0.946 0 G CA 0.000 45.109 45.100 0.016 0.000 0.502 3 Y N -1.892 118.486 120.300 0.131 0.000 2.588 3 Y HA 0.819 5.369 4.550 -0.000 0.000 0.343 3 Y C -1.507 174.457 175.900 0.106 0.000 1.065 3 Y CA -1.429 56.784 58.100 0.189 0.000 1.038 3 Y CB 1.593 40.258 38.460 0.342 0.000 1.297 3 Y HN 0.006 nan 8.280 nan 0.000 0.467 4 I N 3.132 123.668 120.570 -0.057 0.000 2.498 4 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 4 I C -1.347 174.805 176.117 0.059 0.000 1.032 4 I CA -0.995 60.210 61.300 -0.158 0.000 1.073 4 I CB 1.505 39.461 38.000 -0.074 0.000 1.251 4 I HN 0.828 nan 8.210 nan 0.000 0.426 5 K N 7.388 127.841 120.400 0.089 0.000 2.263 5 K HA 0.414 4.734 4.320 -0.000 0.000 0.272 5 K C 0.258 176.887 176.600 0.048 0.000 1.033 5 K CA -0.471 55.878 56.287 0.103 0.000 0.884 5 K CB 1.159 33.773 32.500 0.191 0.000 1.107 5 K HN 0.725 nan 8.250 nan 0.000 0.460 6 I N 2.255 122.846 120.570 0.035 0.000 2.353 6 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 6 I C 1.033 177.230 176.117 0.132 0.000 1.119 6 I CA 0.659 62.005 61.300 0.077 0.000 1.417 6 I CB -0.065 37.992 38.000 0.096 0.000 1.078 6 I HN 0.607 nan 8.210 nan 0.000 0.421 7 H N -0.464 118.610 119.070 0.008 0.000 2.961 7 H HA 0.395 4.950 4.556 -0.001 0.000 0.371 7 H C 0.331 175.663 175.328 0.008 0.000 1.190 7 H CA -0.144 55.914 56.048 0.018 0.000 1.138 7 H CB 2.095 31.875 29.762 0.031 0.000 1.816 7 H HN -0.059 nan 8.280 nan 0.000 0.551 8 A N 3.684 126.423 122.820 -0.135 0.000 2.019 8 A HA -0.068 4.251 4.320 -0.000 0.000 0.219 8 A C 2.021 179.684 177.584 0.131 0.000 1.164 8 A CA 1.189 53.222 52.037 -0.006 0.000 0.644 8 A CB -0.373 18.569 19.000 -0.097 0.000 0.805 8 A HN 0.623 nan 8.150 nan 0.000 0.449 9 L N -0.429 121.001 121.223 0.344 0.000 2.558 9 L HA 0.055 4.394 4.340 -0.000 0.000 0.225 9 L C -0.238 176.682 176.870 0.084 0.000 1.128 9 L CA -0.374 54.576 54.840 0.184 0.000 0.868 9 L CB -0.338 41.818 42.059 0.163 0.000 1.006 9 L HN 0.171 nan 8.230 nan 0.000 0.454 10 D N 1.231 121.684 120.400 0.088 0.000 2.443 10 D HA -0.027 4.613 4.640 -0.000 0.000 0.239 10 D C 0.841 177.122 176.300 -0.033 0.000 1.136 10 D CA 0.288 54.281 54.000 -0.012 0.000 0.879 10 D CB 0.640 41.420 40.800 -0.034 0.000 1.195 10 D HN 0.169 nan 8.370 nan 0.000 0.443 11 N N -0.222 118.440 118.700 -0.064 0.000 2.187 11 N HA 0.049 4.788 4.740 -0.000 0.000 0.212 11 N C -0.369 175.077 175.510 -0.108 0.000 1.152 11 N CA -0.350 52.661 53.050 -0.065 0.000 0.872 11 N CB 0.206 38.668 38.487 -0.042 0.000 1.025 11 N HN 0.173 nan 8.380 nan 0.000 0.514 12 V N -3.621 116.201 119.914 -0.154 0.000 2.914 12 V HA 1.014 5.134 4.120 -0.000 0.000 0.314 12 V C -0.464 175.447 176.094 -0.305 0.000 1.084 12 V CA -1.336 60.822 62.300 -0.237 0.000 0.963 12 V CB 1.308 33.016 31.823 -0.192 0.000 1.025 12 V HN 0.217 nan 8.190 nan 0.000 0.432 13 A N 2.589 125.077 122.820 -0.555 0.000 2.350 13 A HA 0.933 5.253 4.320 -0.000 0.000 0.318 13 A C -0.685 176.692 177.584 -0.346 0.000 1.132 13 A CA -0.827 50.930 52.037 -0.466 0.000 0.811 13 A CB 1.992 20.616 19.000 -0.628 0.000 1.313 13 A HN 1.354 nan 8.150 nan 0.000 0.454 14 V N 1.221 121.107 119.914 -0.048 0.000 2.435 14 V HA 0.571 4.690 4.120 -0.000 0.000 0.290 14 V C 0.781 177.034 176.094 0.265 0.000 1.030 14 V CA -0.367 61.993 62.300 0.101 0.000 0.881 14 V CB 1.131 33.003 31.823 0.082 0.000 0.983 14 V HN 1.176 nan 8.190 nan 0.000 0.445 15 A N 4.917 127.957 122.820 0.365 0.000 2.450 15 A HA 0.501 4.821 4.320 -0.000 0.000 0.255 15 A C 0.724 178.426 177.584 0.197 0.000 1.096 15 A CA -0.124 52.115 52.037 0.337 0.000 0.778 15 A CB 0.114 19.273 19.000 0.265 0.000 1.031 15 A HN 0.925 nan 8.150 nan 0.000 0.494 16 L N 1.070 122.386 121.223 0.155 0.000 2.607 16 L HA 0.353 4.693 4.340 -0.000 0.000 0.228 16 L C 0.946 177.856 176.870 0.066 0.000 1.123 16 L CA 0.753 55.648 54.840 0.093 0.000 0.890 16 L CB -0.255 41.840 42.059 0.061 0.000 1.103 16 L HN 0.831 nan 8.230 nan 0.000 0.468 17 A N -1.325 121.533 122.820 0.063 0.000 2.599 17 A HA 0.450 4.769 4.320 -0.000 0.000 0.290 17 A C -1.474 176.115 177.584 0.007 0.000 1.101 17 A CA -0.728 51.327 52.037 0.029 0.000 0.674 17 A CB 0.843 19.854 19.000 0.018 0.000 1.277 17 A HN -0.071 nan 8.150 nan 0.000 0.419 18 D N 1.403 121.790 120.400 -0.022 0.000 2.412 18 D HA 0.384 5.023 4.640 -0.000 0.000 0.257 18 D C -0.462 175.800 176.300 -0.063 0.000 1.217 18 D CA 1.021 54.984 54.000 -0.061 0.000 0.897 18 D CB 0.176 40.934 40.800 -0.070 0.000 1.132 18 D HN 0.376 nan 8.370 nan 0.000 0.493 19 L N 1.814 122.984 121.223 -0.088 0.000 2.313 19 L HA 0.579 4.918 4.340 -0.000 0.000 0.283 19 L C 0.526 177.321 176.870 -0.124 0.000 1.013 19 L CA -1.132 53.646 54.840 -0.103 0.000 0.816 19 L CB 1.621 43.600 42.059 -0.133 0.000 1.236 19 L HN 0.282 nan 8.230 nan 0.000 0.419 20 A N 2.477 125.235 122.820 -0.104 0.000 2.340 20 A HA 0.243 4.563 4.320 -0.000 0.000 0.268 20 A C 0.164 177.686 177.584 -0.104 0.000 1.100 20 A CA -0.385 51.593 52.037 -0.099 0.000 0.803 20 A CB 0.487 19.442 19.000 -0.075 0.000 1.043 20 A HN 0.819 nan 8.150 nan 0.000 0.488 21 E N 0.461 120.604 120.200 -0.095 0.000 2.568 21 E HA 0.225 4.574 4.350 -0.000 0.000 0.262 21 E C 1.242 177.799 176.600 -0.072 0.000 0.961 21 E CA 1.223 57.574 56.400 -0.082 0.000 0.945 21 E CB 0.000 29.663 29.700 -0.062 0.000 0.924 21 E HN 1.571 nan 8.360 nan 0.000 0.467 22 G N 3.136 111.893 108.800 -0.071 0.000 2.199 22 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 22 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 22 G C 0.338 175.196 174.900 -0.070 0.000 0.982 22 G CA 0.288 45.352 45.100 -0.060 0.000 0.632 22 G HN 0.646 nan 8.290 nan 0.000 0.529 23 T N 1.863 116.361 114.554 -0.093 0.000 2.902 23 T HA 0.381 4.731 4.350 -0.000 0.000 0.301 23 T C 0.312 174.949 174.700 -0.105 0.000 1.012 23 T CA 0.389 62.431 62.100 -0.096 0.000 1.151 23 T CB 0.971 69.766 68.868 -0.121 0.000 0.946 23 T HN 0.391 nan 8.240 nan 0.000 0.542 24 E N 2.404 122.558 120.200 -0.076 0.000 2.052 24 E HA 0.277 4.627 4.350 -0.000 0.000 0.283 24 E C -0.553 176.004 176.600 -0.071 0.000 1.071 24 E CA -0.440 55.919 56.400 -0.069 0.000 0.851 24 E CB 0.758 30.433 29.700 -0.042 0.000 1.066 24 E HN 0.303 nan 8.360 nan 0.000 0.396 25 V N 2.921 122.770 119.914 -0.108 0.000 2.432 25 V HA 0.054 4.173 4.120 -0.000 0.000 0.275 25 V C 0.443 176.492 176.094 -0.076 0.000 1.043 25 V CA -0.432 61.810 62.300 -0.097 0.000 0.925 25 V CB 1.510 33.223 31.823 -0.183 0.000 0.985 25 V HN 0.544 nan 8.190 nan 0.000 0.466 26 S N 5.095 120.786 115.700 -0.016 0.000 2.411 26 S HA 0.349 4.819 4.470 -0.000 0.000 0.304 26 S C -0.433 174.168 174.600 0.002 0.000 1.098 26 S CA -0.495 57.710 58.200 0.009 0.000 1.068 26 S CB 0.108 63.341 63.200 0.055 0.000 1.032 26 S HN 0.503 nan 8.310 nan 0.000 0.511 27 V N 6.832 126.694 119.914 -0.087 0.000 2.333 27 V HA 0.303 4.423 4.120 -0.000 0.000 0.274 27 V C 0.455 176.567 176.094 0.029 0.000 1.028 27 V CA -0.472 61.754 62.300 -0.125 0.000 0.851 27 V CB 0.512 32.172 31.823 -0.272 0.000 1.000 27 V HN 1.002 nan 8.190 nan 0.000 0.456 28 D N 4.043 124.517 120.400 0.124 0.000 3.927 28 D HA -0.267 4.373 4.640 -0.000 0.000 0.142 28 D C 0.829 177.164 176.300 0.058 0.000 0.830 28 D CA 1.972 56.027 54.000 0.091 0.000 1.091 28 D CB -0.438 40.404 40.800 0.070 0.000 0.495 28 D HN 0.608 nan 8.370 nan 0.000 0.489 29 N N 1.535 120.257 118.700 0.037 0.000 2.238 29 N HA 0.067 4.807 4.740 -0.000 0.000 0.222 29 N C -0.129 175.390 175.510 0.016 0.000 1.133 29 N CA 0.239 53.304 53.050 0.026 0.000 0.854 29 N CB 0.481 38.981 38.487 0.022 0.000 1.041 29 N HN 0.264 nan 8.380 nan 0.000 0.510 30 Q N -0.162 119.644 119.800 0.011 0.000 2.194 30 Q HA 0.468 4.807 4.340 -0.000 0.000 0.245 30 Q C -0.228 175.766 176.000 -0.010 0.000 0.993 30 Q CA -0.165 55.638 55.803 0.000 0.000 0.930 30 Q CB 0.979 29.715 28.738 -0.004 0.000 1.238 30 Q HN -0.104 nan 8.270 nan 0.000 0.486 31 T N 0.435 114.981 114.554 -0.014 0.000 2.848 31 T HA 0.503 4.853 4.350 -0.000 0.000 0.285 31 T C -0.792 173.892 174.700 -0.026 0.000 0.995 31 T CA -0.481 61.605 62.100 -0.024 0.000 0.970 31 T CB 1.338 70.195 68.868 -0.017 0.000 0.976 31 T HN 0.227 nan 8.240 nan 0.000 0.441 32 V N 3.521 123.411 119.914 -0.040 0.000 2.409 32 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 32 V C 0.216 176.271 176.094 -0.065 0.000 1.020 32 V CA -0.770 61.516 62.300 -0.023 0.000 0.848 32 V CB 1.826 33.671 31.823 0.036 0.000 0.990 32 V HN 0.967 nan 8.190 nan 0.000 0.430 33 T N 6.606 121.130 114.554 -0.050 0.000 2.743 33 T HA 0.511 4.861 4.350 -0.000 0.000 0.293 33 T C 0.077 174.727 174.700 -0.083 0.000 0.945 33 T CA -0.253 61.805 62.100 -0.070 0.000 1.030 33 T CB 0.455 69.298 68.868 -0.042 0.000 0.912 33 T HN 0.355 nan 8.240 nan 0.000 0.483 34 L N 3.885 125.023 121.223 -0.141 0.000 2.453 34 L HA 0.287 4.627 4.340 -0.000 0.000 0.272 34 L C 1.690 178.517 176.870 -0.071 0.000 1.182 34 L CA -0.118 54.633 54.840 -0.149 0.000 0.858 34 L CB 0.586 42.505 42.059 -0.232 0.000 1.120 34 L HN 0.625 nan 8.230 nan 0.000 0.474 35 R N 1.214 121.699 120.500 -0.025 0.000 2.308 35 R HA 0.136 4.476 4.340 -0.000 0.000 0.202 35 R C -0.228 176.075 176.300 0.005 0.000 0.898 35 R CA 0.070 56.171 56.100 0.001 0.000 1.046 35 R CB 0.522 30.842 30.300 0.033 0.000 1.026 35 R HN 0.616 nan 8.270 nan 0.000 0.512 36 Q N -0.387 119.412 119.800 -0.000 0.000 2.553 36 Q HA 0.215 4.555 4.340 -0.000 0.000 0.293 36 Q C -1.592 174.357 176.000 -0.085 0.000 1.038 36 Q CA -0.842 54.948 55.803 -0.021 0.000 0.777 36 Q CB 1.354 30.111 28.738 0.032 0.000 1.487 36 Q HN -0.126 nan 8.270 nan 0.000 0.426 37 D N 0.341 120.665 120.400 -0.126 0.000 2.488 37 D HA 0.193 4.833 4.640 -0.000 0.000 0.238 37 D C -0.820 175.300 176.300 -0.301 0.000 1.138 37 D CA 0.339 54.227 54.000 -0.186 0.000 0.873 37 D CB 0.648 41.337 40.800 -0.185 0.000 1.183 37 D HN 0.117 nan 8.370 nan 0.000 0.458 38 V N 2.175 121.919 119.914 -0.282 0.000 2.380 38 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 38 V C 0.528 176.450 176.094 -0.286 0.000 1.015 38 V CA -1.056 61.051 62.300 -0.322 0.000 0.834 38 V CB 1.211 32.984 31.823 -0.084 0.000 1.009 38 V HN 0.701 nan 8.190 nan 0.000 0.428 39 A N 4.688 127.210 122.820 -0.497 0.000 2.448 39 A HA 0.393 4.712 4.320 -0.000 0.000 0.239 39 A C 0.679 178.174 177.584 -0.150 0.000 1.080 39 A CA -0.119 51.677 52.037 -0.400 0.000 0.779 39 A CB 0.102 18.710 19.000 -0.653 0.000 1.026 39 A HN 0.932 nan 8.150 nan 0.000 0.499 40 R N 0.333 120.807 120.500 -0.043 0.000 2.538 40 R HA 0.305 4.645 4.340 -0.000 0.000 0.282 40 R C 1.221 177.626 176.300 0.176 0.000 1.009 40 R CA 1.376 57.515 56.100 0.065 0.000 1.063 40 R CB -0.324 30.002 30.300 0.044 0.000 0.945 40 R HN 1.815 nan 8.270 nan 0.000 0.414 41 G N 2.455 111.376 108.800 0.201 0.000 2.199 41 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 41 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 41 G C 0.073 175.147 174.900 0.289 0.000 0.982 41 G CA 0.230 45.464 45.100 0.223 0.000 0.632 41 G HN 0.776 nan 8.290 nan 0.000 0.529 42 H N 0.603 119.766 119.070 0.154 0.000 2.509 42 H HA 0.459 5.015 4.556 -0.000 0.000 0.359 42 H C 0.288 175.766 175.328 0.249 0.000 1.253 42 H CA -0.166 56.020 56.048 0.229 0.000 1.373 42 H CB 0.823 30.735 29.762 0.251 0.000 1.555 42 H HN 0.169 nan 8.280 nan 0.000 0.586 43 K N 1.258 121.884 120.400 0.377 0.000 2.098 43 K HA 0.311 4.631 4.320 -0.000 0.000 0.258 43 K C -0.903 175.927 176.600 0.383 0.000 0.973 43 K CA -0.441 55.980 56.287 0.225 0.000 0.898 43 K CB 1.114 33.658 32.500 0.074 0.000 1.057 43 K HN 0.324 nan 8.250 nan 0.000 0.447 44 F N -1.370 118.669 119.950 0.147 0.000 2.613 44 F HA 0.677 5.204 4.527 -0.000 0.000 0.314 44 F C -0.918 174.915 175.800 0.056 0.000 1.075 44 F CA -1.570 56.503 58.000 0.121 0.000 0.945 44 F CB 0.942 40.004 39.000 0.105 0.000 1.310 44 F HN 0.441 nan 8.300 nan 0.000 0.467 45 A N 2.821 125.755 122.820 0.190 0.000 2.409 45 A HA 0.500 4.820 4.320 -0.000 0.000 0.262 45 A C 0.450 178.084 177.584 0.083 0.000 1.113 45 A CA -0.565 51.503 52.037 0.052 0.000 0.790 45 A CB 0.195 19.234 19.000 0.064 0.000 1.046 45 A HN 1.020 nan 8.150 nan 0.000 0.496 46 L N 1.528 122.724 121.223 -0.045 0.000 2.341 46 L HA 0.092 4.432 4.340 -0.000 0.000 0.214 46 L C 1.323 178.201 176.870 0.013 0.000 1.115 46 L CA 1.069 55.897 54.840 -0.020 0.000 0.820 46 L CB 0.004 42.009 42.059 -0.089 0.000 0.944 46 L HN 0.785 nan 8.230 nan 0.000 0.452 47 T N -2.063 112.496 114.554 0.007 0.000 2.787 47 T HA 0.228 4.578 4.350 -0.000 0.000 0.297 47 T C -1.459 173.249 174.700 0.014 0.000 1.221 47 T CA -0.818 61.288 62.100 0.010 0.000 1.006 47 T CB 1.495 70.363 68.868 0.001 0.000 1.328 47 T HN -0.197 nan 8.240 nan 0.000 0.509 48 D N 1.616 122.024 120.400 0.013 0.000 2.455 48 D HA 0.334 4.973 4.640 -0.000 0.000 0.241 48 D C -0.256 176.047 176.300 0.006 0.000 1.138 48 D CA 0.613 54.621 54.000 0.013 0.000 0.877 48 D CB 0.319 41.126 40.800 0.012 0.000 1.187 48 D HN 0.381 nan 8.370 nan 0.000 0.451 49 I N 1.649 122.221 120.570 0.004 0.000 2.439 49 I HA 0.372 4.542 4.170 -0.000 0.000 0.283 49 I C 0.244 176.364 176.117 0.005 0.000 1.023 49 I CA -0.964 60.336 61.300 0.000 0.000 1.100 49 I CB 1.684 39.678 38.000 -0.010 0.000 1.238 49 I HN 0.272 nan 8.210 nan 0.000 0.445 50 A N 5.998 128.824 122.820 0.009 0.000 2.407 50 A HA 0.232 4.551 4.320 -0.000 0.000 0.248 50 A C 0.341 177.937 177.584 0.020 0.000 1.082 50 A CA -0.306 51.738 52.037 0.011 0.000 0.785 50 A CB 0.344 19.349 19.000 0.009 0.000 1.020 50 A HN 0.791 nan 8.150 nan 0.000 0.489 51 K N 0.677 121.090 120.400 0.021 0.000 2.530 51 K HA 0.194 4.513 4.320 -0.000 0.000 0.280 51 K C 1.310 177.937 176.600 0.045 0.000 1.004 51 K CA 1.368 57.677 56.287 0.036 0.000 1.071 51 K CB -0.244 32.273 32.500 0.027 0.000 0.876 51 K HN 1.646 nan 8.250 nan 0.000 0.487 52 G N 1.987 110.844 108.800 0.094 0.000 2.304 52 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 52 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 52 G C 0.185 175.125 174.900 0.067 0.000 1.014 52 G CA 0.192 45.330 45.100 0.064 0.000 0.619 52 G HN 0.979 nan 8.290 nan 0.000 0.525 53 A N 0.095 122.953 122.820 0.063 0.000 2.386 53 A HA 0.614 4.934 4.320 -0.000 0.000 0.248 53 A C 0.414 178.042 177.584 0.075 0.000 1.082 53 A CA 0.347 52.410 52.037 0.044 0.000 0.789 53 A CB 0.113 19.126 19.000 0.021 0.000 1.025 53 A HN 0.605 nan 8.150 nan 0.000 0.490 54 N N -0.136 118.595 118.700 0.052 0.000 2.458 54 N HA 0.291 5.030 4.740 -0.000 0.000 0.258 54 N C -0.536 174.984 175.510 0.016 0.000 1.219 54 N CA -0.166 52.916 53.050 0.054 0.000 0.902 54 N CB 0.700 39.203 38.487 0.026 0.000 1.076 54 N HN 0.400 nan 8.380 nan 0.000 0.455 55 V N 4.242 124.154 119.914 -0.002 0.000 2.470 55 V HA 0.097 4.217 4.120 -0.000 0.000 0.276 55 V C 0.285 176.345 176.094 -0.058 0.000 1.040 55 V CA 0.032 62.302 62.300 -0.049 0.000 1.008 55 V CB 0.101 31.875 31.823 -0.083 0.000 0.990 55 V HN 0.516 nan 8.190 nan 0.000 0.477 56 I N 5.793 126.318 120.570 -0.075 0.000 2.362 56 I HA 0.557 4.727 4.170 -0.000 0.000 0.289 56 I C -0.085 175.942 176.117 -0.150 0.000 0.994 56 I CA -0.366 60.880 61.300 -0.090 0.000 1.158 56 I CB 1.313 39.272 38.000 -0.069 0.000 1.315 56 I HN 0.647 nan 8.210 nan 0.000 0.451 57 K N 5.294 125.568 120.400 -0.209 0.000 2.498 57 K HA 0.370 4.690 4.320 -0.000 0.000 0.254 57 K C -0.850 175.506 176.600 -0.408 0.000 0.933 57 K CA -0.370 55.660 56.287 -0.428 0.000 0.806 57 K CB 1.658 33.763 32.500 -0.659 0.000 1.301 57 K HN 0.375 nan 8.250 nan 0.000 0.432 58 Y N 0.803 121.082 120.300 -0.035 0.000 4.753 58 Y HA -0.295 4.254 4.550 -0.000 0.000 0.232 58 Y C 0.927 176.695 175.900 -0.221 0.000 1.029 58 Y CA 1.270 59.347 58.100 -0.038 0.000 1.996 58 Y CB -2.279 36.160 38.460 -0.035 0.000 1.602 58 Y HN 1.061 nan 8.280 nan 0.000 0.621 59 G N -0.979 107.619 108.800 -0.336 0.000 2.179 59 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 59 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 59 G C 0.002 174.711 174.900 -0.320 0.000 0.977 59 G CA 0.220 44.838 45.100 -0.805 0.000 0.641 59 G HN 0.510 nan 8.290 nan 0.000 0.533 60 L N 1.494 122.644 121.223 -0.122 0.000 2.334 60 L HA 0.547 4.886 4.340 -0.000 0.000 0.272 60 L C -1.962 174.891 176.870 -0.027 0.000 1.020 60 L CA -2.574 52.242 54.840 -0.039 0.000 0.812 60 L CB 1.978 44.065 42.059 0.048 0.000 1.264 60 L HN -0.126 nan 8.230 nan 0.000 0.439 61 P HA 0.123 nan 4.420 nan 0.000 0.280 61 P C 0.333 177.645 177.300 0.019 0.000 1.300 61 P CA -0.035 63.065 63.100 -0.001 0.000 0.785 61 P CB 0.426 32.130 31.700 0.006 0.000 0.874 62 I N 0.761 121.337 120.570 0.010 0.000 3.968 62 I HA 0.491 4.661 4.170 -0.000 0.000 0.328 62 I C 0.638 176.755 176.117 0.000 0.000 1.290 62 I CA -0.064 61.248 61.300 0.020 0.000 1.163 62 I CB 0.282 38.296 38.000 0.024 0.000 1.024 62 I HN 0.354 nan 8.210 nan 0.000 0.413 63 G N 0.815 109.621 108.800 0.010 0.000 2.356 63 G HA2 0.382 4.342 3.960 -0.000 0.000 0.281 63 G HA3 0.382 4.342 3.960 -0.000 0.000 0.281 63 G C -1.944 173.010 174.900 0.091 0.000 1.246 63 G CA -0.185 44.918 45.100 0.004 0.000 0.889 63 G HN 0.360 nan 8.290 nan 0.000 0.486 64 Y N -1.986 118.284 120.300 -0.051 0.000 2.625 64 Y HA 0.847 5.397 4.550 -0.001 0.000 0.338 64 Y C -0.010 175.854 175.900 -0.060 0.000 1.123 64 Y CA -1.370 56.700 58.100 -0.049 0.000 1.046 64 Y CB 1.180 39.617 38.460 -0.039 0.000 1.299 64 Y HN 1.250 nan 8.280 nan 0.000 0.464 65 A N 2.469 125.333 122.820 0.074 0.000 2.409 65 A HA 0.431 4.751 4.320 -0.000 0.000 0.267 65 A C 0.371 177.992 177.584 0.060 0.000 1.127 65 A CA -0.602 51.430 52.037 -0.009 0.000 0.795 65 A CB -0.102 18.903 19.000 0.008 0.000 1.061 65 A HN 0.969 nan 8.150 nan 0.000 0.502 66 L N 1.276 122.471 121.223 -0.046 0.000 2.395 66 L HA 0.196 4.536 4.340 -0.000 0.000 0.218 66 L C 1.151 178.032 176.870 0.018 0.000 1.130 66 L CA 1.090 55.934 54.840 0.007 0.000 0.826 66 L CB -0.416 41.606 42.059 -0.061 0.000 0.941 66 L HN 0.825 nan 8.230 nan 0.000 0.451 67 A N -1.632 121.185 122.820 -0.004 0.000 2.599 67 A HA 0.421 4.740 4.320 -0.000 0.000 0.290 67 A C -1.404 176.180 177.584 -0.000 0.000 1.101 67 A CA -0.814 51.225 52.037 0.003 0.000 0.674 67 A CB 0.764 19.762 19.000 -0.002 0.000 1.277 67 A HN -0.085 nan 8.150 nan 0.000 0.419 68 D N 0.666 121.070 120.400 0.007 0.000 2.488 68 D HA 0.344 4.984 4.640 -0.000 0.000 0.238 68 D C -0.383 175.919 176.300 0.003 0.000 1.138 68 D CA 1.185 55.189 54.000 0.007 0.000 0.873 68 D CB 0.444 41.250 40.800 0.010 0.000 1.183 68 D HN 0.386 nan 8.370 nan 0.000 0.458 69 I N 1.397 121.968 120.570 0.002 0.000 2.436 69 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 69 I C 0.108 176.237 176.117 0.019 0.000 1.010 69 I CA -0.954 60.349 61.300 0.005 0.000 1.098 69 I CB 1.871 39.863 38.000 -0.012 0.000 1.266 69 I HN 0.265 nan 8.210 nan 0.000 0.434 70 A N 4.623 127.462 122.820 0.032 0.000 2.304 70 A HA 0.784 5.104 4.320 -0.000 0.000 0.301 70 A C 0.414 178.028 177.584 0.050 0.000 1.132 70 A CA -0.474 51.584 52.037 0.035 0.000 0.819 70 A CB 0.847 19.867 19.000 0.033 0.000 1.094 70 A HN 0.873 nan 8.150 nan 0.000 0.492 71 A N 0.558 123.406 122.820 0.046 0.000 2.598 71 A HA 0.422 4.742 4.320 -0.000 0.000 0.239 71 A C 1.616 179.250 177.584 0.083 0.000 1.032 71 A CA 1.198 53.274 52.037 0.065 0.000 0.760 71 A CB -0.855 18.172 19.000 0.045 0.000 0.946 71 A HN 2.775 nan 8.150 nan 0.000 0.512 72 G N 1.539 110.426 108.800 0.145 0.000 2.213 72 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 72 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 72 G C 0.106 175.086 174.900 0.133 0.000 0.991 72 G CA 0.371 45.543 45.100 0.120 0.000 0.629 72 G HN 0.895 nan 8.290 nan 0.000 0.517 73 E N 0.758 121.053 120.200 0.158 0.000 2.373 73 E HA 0.261 4.611 4.350 -0.000 0.000 0.267 73 E C 0.418 177.192 176.600 0.289 0.000 1.032 73 E CA -0.569 55.942 56.400 0.184 0.000 0.889 73 E CB 0.371 30.157 29.700 0.142 0.000 0.984 73 E HN 0.475 nan 8.360 nan 0.000 0.425 74 H N 2.463 121.652 119.070 0.198 0.000 3.004 74 H HA 0.048 4.603 4.556 -0.001 0.000 0.316 74 H C -0.917 174.601 175.328 0.317 0.000 1.014 74 H CA -0.327 55.877 56.048 0.260 0.000 1.454 74 H CB 0.465 30.342 29.762 0.192 0.000 1.472 74 H HN 0.078 nan 8.280 nan 0.000 0.571 75 V N 7.565 127.573 119.914 0.157 0.000 2.357 75 V HA 0.224 4.344 4.120 -0.000 0.000 0.284 75 V C 0.049 176.115 176.094 -0.047 0.000 1.018 75 V CA -0.270 62.015 62.300 -0.024 0.000 0.841 75 V CB 1.073 32.895 31.823 -0.001 0.000 0.991 75 V HN 0.856 nan 8.190 nan 0.000 0.437 76 H N 2.898 121.805 119.070 -0.273 0.000 3.234 76 H HA 0.416 4.971 4.556 -0.000 0.000 0.280 76 H C 1.082 176.339 175.328 -0.119 0.000 1.601 76 H CA 0.016 55.976 56.048 -0.146 0.000 1.198 76 H CB 2.056 31.744 29.762 -0.124 0.000 1.840 76 H HN 0.424 nan 8.280 nan 0.000 0.681 77 A N 0.314 123.012 122.820 -0.202 0.000 2.125 77 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 77 A C 1.744 179.337 177.584 0.016 0.000 1.156 77 A CA 1.827 53.796 52.037 -0.113 0.000 0.671 77 A CB -0.990 17.962 19.000 -0.080 0.000 0.794 77 A HN 0.709 nan 8.150 nan 0.000 0.459 78 H N 0.160 119.233 119.070 0.005 0.000 2.428 78 H HA -0.023 4.532 4.556 -0.001 0.000 0.296 78 H C 0.898 176.210 175.328 -0.026 0.000 1.062 78 H CA 1.416 57.467 56.048 0.004 0.000 1.350 78 H CB -0.351 29.428 29.762 0.028 0.000 1.403 78 H HN 0.647 nan 8.280 nan 0.000 0.533 79 N N 0.529 118.860 118.700 -0.615 0.000 2.143 79 N HA 0.029 4.769 4.740 -0.000 0.000 0.222 79 N C -0.224 175.099 175.510 -0.312 0.000 1.264 79 N CA 0.425 53.216 53.050 -0.431 0.000 0.897 79 N CB 0.700 38.885 38.487 -0.502 0.000 1.092 79 N HN 0.400 nan 8.380 nan 0.000 0.516 80 T N -2.605 111.758 114.554 -0.318 0.000 2.900 80 T HA 0.636 4.986 4.350 -0.000 0.000 0.303 80 T C -1.044 173.444 174.700 -0.354 0.000 1.142 80 T CA -0.857 61.052 62.100 -0.319 0.000 1.007 80 T CB 2.761 71.464 68.868 -0.276 0.000 1.156 80 T HN 0.078 nan 8.240 nan 0.000 0.490 81 R N 0.720 120.901 120.500 -0.533 0.000 2.460 81 R HA 0.673 5.013 4.340 -0.000 0.000 0.303 81 R C -0.467 175.593 176.300 -0.400 0.000 0.968 81 R CA -0.213 55.593 56.100 -0.490 0.000 0.889 81 R CB 1.304 31.209 30.300 -0.658 0.000 1.123 81 R HN 0.836 nan 8.270 nan 0.000 0.455 82 T N 2.915 117.329 114.554 -0.233 0.000 2.909 82 T HA 0.278 4.627 4.350 -0.000 0.000 0.286 82 T C 0.160 174.813 174.700 -0.077 0.000 1.002 82 T CA -0.339 61.676 62.100 -0.141 0.000 1.074 82 T CB 0.573 69.375 68.868 -0.111 0.000 0.984 82 T HN 0.486 nan 8.240 nan 0.000 0.495 83 N N 2.287 120.973 118.700 -0.024 0.000 2.299 83 N HA 0.323 5.062 4.740 -0.000 0.000 0.246 83 N C -0.911 174.610 175.510 0.018 0.000 1.254 83 N CA -0.075 52.988 53.050 0.023 0.000 0.879 83 N CB -0.406 38.127 38.487 0.076 0.000 1.214 83 N HN 0.481 nan 8.380 nan 0.000 0.510 84 L N 0.000 121.226 121.223 0.006 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.846 54.840 0.009 0.000 0.813 84 L CB 0.000 42.062 42.059 0.006 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502