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 2cgt_1_Q DATA FIRST_RESID 5 DATA SEQUENCE QQLPIRAVGE YVILVSEPXX XXXXXXXXXX XXXXXXXXXX XXELCVVHSV DATA SEQUENCE GPDVPEGFCE VGDLTSLPVG QIRNVPHPFV ALGLKQPKEI KQKFVTCHYK DATA SEQUENCE AIPCLYK 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.091 176.000 0.152 0.000 1.003 5 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 5 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 6 Q N 1.969 121.805 119.800 0.060 0.000 2.281 6 Q HA 0.425 4.765 4.340 0.000 0.000 0.267 6 Q C -0.467 175.633 176.000 0.168 0.000 1.053 6 Q CA 0.666 56.521 55.803 0.086 0.000 0.905 6 Q CB 1.128 29.873 28.738 0.013 0.000 1.195 6 Q HN 0.344 nan 8.270 nan 0.000 0.398 7 L N 4.097 125.462 121.223 0.236 0.000 2.260 7 L HA 0.507 4.847 4.340 0.000 0.000 0.265 7 L C -1.867 175.063 176.870 0.099 0.000 1.015 7 L CA -2.073 52.865 54.840 0.163 0.000 0.826 7 L CB 1.840 43.944 42.059 0.076 0.000 1.373 7 L HN 0.430 nan 8.230 nan 0.000 0.450 8 P HA 0.247 nan 4.420 nan 0.000 0.231 8 P C -0.956 176.305 177.300 -0.064 0.000 1.811 8 P CA 0.412 63.520 63.100 0.014 0.000 1.051 8 P CB 0.140 31.859 31.700 0.031 0.000 1.951 9 I N 2.710 123.244 120.570 -0.059 0.000 2.627 9 I HA 0.393 4.563 4.170 0.000 0.000 0.288 9 I C -1.350 174.764 176.117 -0.004 0.000 1.202 9 I CA -0.978 60.247 61.300 -0.126 0.000 1.050 9 I CB 1.995 39.764 38.000 -0.386 0.000 1.264 9 I HN 0.080 nan 8.210 nan 0.000 0.429 10 R N 6.100 126.599 120.500 -0.001 0.000 2.750 10 R HA 0.899 5.239 4.340 0.000 0.000 0.281 10 R C -1.017 175.304 176.300 0.035 0.000 0.972 10 R CA -0.820 55.309 56.100 0.047 0.000 0.912 10 R CB 1.715 32.037 30.300 0.037 0.000 1.187 10 R HN 0.499 nan 8.270 nan 0.000 0.464 11 A N 1.988 124.850 122.820 0.070 0.000 2.327 11 A HA 0.573 4.893 4.320 0.000 0.000 0.283 11 A C 0.281 177.906 177.584 0.069 0.000 1.127 11 A CA -0.576 51.508 52.037 0.077 0.000 0.810 11 A CB 0.659 19.730 19.000 0.118 0.000 1.066 11 A HN 0.703 nan 8.150 nan 0.000 0.492 12 V N 0.111 120.075 119.914 0.083 0.000 3.103 12 V HA 0.950 5.070 4.120 0.000 0.000 0.318 12 V C 0.934 177.123 176.094 0.158 0.000 1.114 12 V CA 0.012 62.362 62.300 0.084 0.000 1.020 12 V CB 0.506 32.360 31.823 0.051 0.000 1.085 12 V HN 2.579 nan 8.190 nan 0.000 0.446 13 G N 1.686 110.552 108.800 0.109 0.000 2.634 13 G HA2 -0.293 3.667 3.960 0.000 0.000 0.309 13 G HA3 -0.293 3.667 3.960 0.000 0.000 0.309 13 G C 0.323 175.241 174.900 0.030 0.000 1.265 13 G CA 0.877 46.039 45.100 0.104 0.000 0.998 13 G HN 1.081 nan 8.290 nan 0.000 0.551 14 E N 0.167 120.344 120.200 -0.037 0.000 2.403 14 E HA 0.313 4.663 4.350 0.000 0.000 0.188 14 E C -0.045 176.310 176.600 -0.409 0.000 1.056 14 E CA -0.228 56.035 56.400 -0.229 0.000 0.892 14 E CB 0.148 29.728 29.700 -0.201 0.000 1.049 14 E HN 0.411 nan 8.360 nan 0.000 0.465 15 Y N -0.129 120.118 120.300 -0.087 0.000 2.334 15 Y HA 0.338 4.888 4.550 0.000 0.000 0.325 15 Y C 0.379 176.269 175.900 -0.018 0.000 1.308 15 Y CA -0.722 57.348 58.100 -0.049 0.000 1.389 15 Y CB 0.975 39.439 38.460 0.006 0.000 1.328 15 Y HN -0.296 nan 8.280 nan 0.000 0.532 16 V N 2.795 122.837 119.914 0.214 0.000 2.808 16 V HA 0.365 4.485 4.120 0.000 0.000 0.308 16 V C -0.718 175.486 176.094 0.184 0.000 1.099 16 V CA -1.001 61.399 62.300 0.167 0.000 0.920 16 V CB 2.041 33.957 31.823 0.155 0.000 1.014 16 V HN 0.521 nan 8.190 nan 0.000 0.425 17 I N 5.387 126.063 120.570 0.177 0.000 2.354 17 I HA 0.478 4.648 4.170 0.000 0.000 0.292 17 I C -0.797 175.433 176.117 0.190 0.000 0.989 17 I CA -0.443 60.965 61.300 0.179 0.000 1.188 17 I CB 1.478 39.585 38.000 0.178 0.000 1.342 17 I HN 0.271 nan 8.210 nan 0.000 0.457 18 L N 6.471 127.775 121.223 0.134 0.000 2.256 18 L HA 0.662 5.002 4.340 0.000 0.000 0.261 18 L C -0.418 176.410 176.870 -0.069 0.000 1.022 18 L CA -1.041 53.844 54.840 0.075 0.000 0.828 18 L CB 1.991 44.089 42.059 0.065 0.000 1.374 18 L HN 0.176 nan 8.230 nan 0.000 0.436 19 V N 0.048 119.872 119.914 -0.149 0.000 2.483 19 V HA 0.329 4.449 4.120 0.000 0.000 0.297 19 V C 0.215 176.203 176.094 -0.178 0.000 1.027 19 V CA -0.563 61.525 62.300 -0.354 0.000 0.855 19 V CB 1.845 33.370 31.823 -0.498 0.000 0.995 19 V HN 0.820 nan 8.190 nan 0.000 0.424 20 S N 3.680 119.287 115.700 -0.154 0.000 2.560 20 S HA 0.179 4.649 4.470 0.000 0.000 0.284 20 S C 0.149 174.703 174.600 -0.078 0.000 1.327 20 S CA -0.332 57.820 58.200 -0.080 0.000 1.055 20 S CB 0.368 63.536 63.200 -0.054 0.000 0.868 20 S HN 0.671 nan 8.310 nan 0.000 0.506 21 E N 2.595 122.765 120.200 -0.050 0.000 2.354 21 E HA 0.295 4.645 4.350 0.000 0.000 0.269 21 E C -1.597 174.978 176.600 -0.040 0.000 1.036 21 E CA -1.622 54.751 56.400 -0.046 0.000 0.876 21 E CB -0.168 29.507 29.700 -0.041 0.000 1.009 21 E HN 0.398 nan 8.360 nan 0.000 0.416 48 L N 4.158 125.392 121.223 0.018 0.000 2.290 48 L HA 0.620 4.960 4.340 0.000 0.000 0.284 48 L C -0.511 176.367 176.870 0.014 0.000 1.078 48 L CA -0.475 54.375 54.840 0.017 0.000 0.815 48 L CB 0.561 42.601 42.059 -0.032 0.000 1.162 48 L HN 0.638 nan 8.230 nan 0.000 0.435 49 C N 2.399 121.722 119.300 0.038 0.000 3.171 49 C HA 0.714 5.174 4.460 0.000 0.000 0.308 49 C C -0.203 174.810 174.990 0.037 0.000 1.334 49 C CA -0.887 58.144 59.018 0.022 0.000 1.473 49 C CB 2.013 29.773 27.740 0.033 0.000 1.866 49 C HN 0.462 nan 8.230 nan 0.000 0.465 50 V N 1.742 121.665 119.914 0.016 0.000 2.495 50 V HA 0.400 4.520 4.120 0.000 0.000 0.298 50 V C -0.156 175.971 176.094 0.055 0.000 1.031 50 V CA -0.481 61.838 62.300 0.031 0.000 0.871 50 V CB 1.750 33.579 31.823 0.009 0.000 0.988 50 V HN 0.729 nan 8.190 nan 0.000 0.432 51 V N 4.106 124.064 119.914 0.074 0.000 2.540 51 V HA 0.016 4.136 4.120 0.000 0.000 0.297 51 V C 1.017 177.184 176.094 0.122 0.000 1.024 51 V CA 0.634 62.997 62.300 0.104 0.000 1.105 51 V CB 0.222 32.099 31.823 0.091 0.000 0.938 51 V HN 1.074 nan 8.190 nan 0.000 0.482 52 H N 2.717 121.822 119.070 0.059 0.000 2.594 52 H HA 0.337 4.893 4.556 0.000 0.000 0.274 52 H C 0.892 176.274 175.328 0.090 0.000 0.982 52 H CA 0.845 56.939 56.048 0.077 0.000 1.228 52 H CB 0.818 30.651 29.762 0.119 0.000 1.447 52 H HN 0.650 nan 8.280 nan 0.000 0.485 53 S N 0.267 116.126 115.700 0.265 0.000 2.543 53 S HA 0.480 4.950 4.470 0.000 0.000 0.273 53 S C -1.959 172.725 174.600 0.141 0.000 1.152 53 S CA -0.727 57.584 58.200 0.185 0.000 0.910 53 S CB 1.405 64.770 63.200 0.276 0.000 1.105 53 S HN 0.082 nan 8.310 nan 0.000 0.465 54 V N 3.860 123.829 119.914 0.092 0.000 2.409 54 V HA 0.641 4.761 4.120 0.000 0.000 0.291 54 V C 1.242 177.359 176.094 0.038 0.000 1.020 54 V CA -0.346 61.996 62.300 0.071 0.000 0.848 54 V CB 1.158 33.018 31.823 0.061 0.000 0.990 54 V HN 1.062 nan 8.190 nan 0.000 0.430 55 G N 5.665 114.484 108.800 0.032 0.000 2.391 55 G HA2 0.188 4.148 3.960 0.000 0.000 0.234 55 G HA3 0.188 4.148 3.960 0.000 0.000 0.234 55 G C -0.841 174.040 174.900 -0.031 0.000 1.284 55 G CA -0.560 44.551 45.100 0.019 0.000 0.873 55 G HN 0.625 nan 8.290 nan 0.000 0.549 56 P HA -0.057 nan 4.420 nan 0.000 0.228 56 P C 0.337 177.600 177.300 -0.062 0.000 1.151 56 P CA 0.963 64.045 63.100 -0.031 0.000 0.770 56 P CB 0.445 32.139 31.700 -0.010 0.000 0.786 57 D N -0.926 119.423 120.400 -0.085 0.000 2.369 57 D HA 0.054 4.694 4.640 0.000 0.000 0.211 57 D C 0.489 176.626 176.300 -0.272 0.000 1.077 57 D CA 0.035 53.963 54.000 -0.120 0.000 0.842 57 D CB 0.186 40.950 40.800 -0.061 0.000 0.947 57 D HN 0.013 nan 8.370 nan 0.000 0.509 58 V N 4.198 123.895 119.914 -0.362 0.000 2.572 58 V HA 0.096 4.216 4.120 0.000 0.000 0.291 58 V C -1.803 173.991 176.094 -0.500 0.000 1.039 58 V CA -1.220 60.640 62.300 -0.733 0.000 1.055 58 V CB 0.539 32.035 31.823 -0.546 0.000 0.969 58 V HN 0.047 nan 8.190 nan 0.000 0.482 59 P HA -0.027 nan 4.420 nan 0.000 0.264 59 P C -0.036 177.206 177.300 -0.097 0.000 1.183 59 P CA 0.062 63.019 63.100 -0.239 0.000 0.763 59 P CB 0.520 32.118 31.700 -0.170 0.000 0.807 60 E N 2.035 122.204 120.200 -0.051 0.000 2.452 60 E HA 0.128 4.478 4.350 0.000 0.000 0.261 60 E C 1.091 177.704 176.600 0.021 0.000 0.987 60 E CA 0.668 57.060 56.400 -0.013 0.000 0.926 60 E CB -0.488 29.203 29.700 -0.015 0.000 0.934 60 E HN 0.799 nan 8.360 nan 0.000 0.452 61 G N 3.965 112.781 108.800 0.027 0.000 2.143 61 G HA2 -0.330 3.630 3.960 0.000 0.000 0.248 61 G HA3 -0.330 3.630 3.960 0.000 0.000 0.248 61 G C 0.176 175.097 174.900 0.035 0.000 0.991 61 G CA 0.326 45.437 45.100 0.019 0.000 0.689 61 G HN 0.644 nan 8.290 nan 0.000 0.522 62 F N 0.937 120.854 119.950 -0.056 0.000 2.118 62 F HA 0.279 4.806 4.527 0.000 0.000 0.293 62 F C 1.761 177.552 175.800 -0.016 0.000 1.102 62 F CA 1.881 59.857 58.000 -0.039 0.000 1.247 62 F CB -0.014 38.935 39.000 -0.084 0.000 1.017 62 F HN 0.874 nan 8.300 nan 0.000 0.475 63 C N -1.315 117.943 119.300 -0.071 0.000 3.314 63 C HA 0.702 5.162 4.460 0.000 0.000 0.344 63 C C -1.208 173.777 174.990 -0.009 0.000 1.461 63 C CA -1.150 57.792 59.018 -0.127 0.000 1.249 63 C CB 1.338 29.012 27.740 -0.110 0.000 1.632 63 C HN 0.404 nan 8.230 nan 0.000 0.452 64 E N 0.171 120.362 120.200 -0.014 0.000 2.367 64 E HA 0.558 4.908 4.350 0.000 0.000 0.273 64 E C -1.075 175.532 176.600 0.012 0.000 0.903 64 E CA -0.739 55.663 56.400 0.002 0.000 0.764 64 E CB 2.365 32.057 29.700 -0.012 0.000 1.252 64 E HN 0.594 nan 8.360 nan 0.000 0.446 65 V N 1.518 121.437 119.914 0.009 0.000 2.788 65 V HA 0.172 4.292 4.120 0.000 0.000 0.307 65 V C 1.373 177.465 176.094 -0.003 0.000 1.069 65 V CA 1.930 64.231 62.300 0.002 0.000 1.173 65 V CB 0.472 32.276 31.823 -0.031 0.000 0.925 65 V HN 1.112 nan 8.190 nan 0.000 0.492 66 G N 3.340 112.143 108.800 0.004 0.000 2.258 66 G HA2 -0.189 3.771 3.960 0.000 0.000 0.233 66 G HA3 -0.189 3.771 3.960 0.000 0.000 0.233 66 G C -0.021 174.888 174.900 0.016 0.000 1.006 66 G CA 0.025 45.128 45.100 0.004 0.000 0.620 66 G HN 0.672 nan 8.290 nan 0.000 0.511 67 D N 0.740 121.152 120.400 0.020 0.000 2.424 67 D HA 0.431 5.071 4.640 0.000 0.000 0.244 67 D C 0.469 176.800 176.300 0.052 0.000 1.134 67 D CA -0.008 54.008 54.000 0.026 0.000 0.881 67 D CB 1.648 42.450 40.800 0.003 0.000 1.191 67 D HN 0.376 nan 8.370 nan 0.000 0.445 68 L N 2.215 123.486 121.223 0.081 0.000 2.325 68 L HA 0.518 4.858 4.340 0.000 0.000 0.279 68 L C 0.091 177.092 176.870 0.219 0.000 1.054 68 L CA 0.319 55.236 54.840 0.127 0.000 0.804 68 L CB 1.750 43.882 42.059 0.122 0.000 1.200 68 L HN 0.351 nan 8.230 nan 0.000 0.436 69 T N 2.037 116.723 114.554 0.221 0.000 2.754 69 T HA 0.602 4.952 4.350 0.000 0.000 0.296 69 T C -1.551 173.307 174.700 0.262 0.000 1.205 69 T CA -0.446 61.791 62.100 0.229 0.000 1.009 69 T CB 1.496 70.424 68.868 0.099 0.000 1.368 69 T HN 0.673 nan 8.240 nan 0.000 0.509 70 S N 0.829 116.664 115.700 0.227 0.000 2.557 70 S HA 0.816 5.286 4.470 0.000 0.000 0.291 70 S C -1.632 173.035 174.600 0.112 0.000 1.116 70 S CA -0.624 57.687 58.200 0.185 0.000 0.992 70 S CB 0.339 63.692 63.200 0.255 0.000 1.028 70 S HN 0.581 nan 8.310 nan 0.000 0.484 71 L N 4.724 126.000 121.223 0.088 0.000 2.401 71 L HA 0.577 4.917 4.340 0.000 0.000 0.266 71 L C -2.492 174.412 176.870 0.056 0.000 0.991 71 L CA -2.407 52.476 54.840 0.071 0.000 0.818 71 L CB 2.581 44.685 42.059 0.075 0.000 1.321 71 L HN 0.456 nan 8.230 nan 0.000 0.413 72 P HA 0.090 nan 4.420 nan 0.000 0.275 72 P C 0.894 178.215 177.300 0.036 0.000 1.227 72 P CA -0.415 62.707 63.100 0.038 0.000 0.781 72 P CB 1.013 32.732 31.700 0.031 0.000 0.906 73 V N 3.145 123.077 119.914 0.031 0.000 2.370 73 V HA -0.247 3.873 4.120 0.000 0.000 0.252 73 V C 2.392 178.504 176.094 0.030 0.000 1.068 73 V CA 2.751 65.069 62.300 0.029 0.000 1.061 73 V CB -1.589 30.247 31.823 0.022 0.000 0.656 73 V HN 0.873 nan 8.190 nan 0.000 0.455 74 G N -1.637 107.179 108.800 0.027 0.000 2.598 74 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 74 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 74 G C 1.392 176.311 174.900 0.031 0.000 1.131 74 G CA 0.169 45.284 45.100 0.025 0.000 0.785 74 G HN 0.488 nan 8.290 nan 0.000 0.539 75 Q N -0.178 119.644 119.800 0.037 0.000 2.402 75 Q HA 0.226 4.566 4.340 0.000 0.000 0.206 75 Q C 1.322 177.360 176.000 0.064 0.000 0.919 75 Q CA 0.122 55.952 55.803 0.045 0.000 0.923 75 Q CB 0.538 29.302 28.738 0.044 0.000 1.048 75 Q HN 0.746 nan 8.270 nan 0.000 0.515 76 I N -2.407 118.200 120.570 0.062 0.000 2.750 76 I HA 0.585 4.755 4.170 0.000 0.000 0.308 76 I C -0.361 175.794 176.117 0.064 0.000 1.016 76 I CA -1.261 60.084 61.300 0.075 0.000 1.098 76 I CB 2.004 40.046 38.000 0.069 0.000 1.279 76 I HN -0.255 nan 8.210 nan 0.000 0.454 77 R N 2.729 123.270 120.500 0.069 0.000 2.561 77 R HA 0.401 4.741 4.340 0.000 0.000 0.297 77 R C -0.993 175.335 176.300 0.046 0.000 0.969 77 R CA -0.756 55.374 56.100 0.050 0.000 0.879 77 R CB 1.403 31.731 30.300 0.047 0.000 1.178 77 R HN 0.702 nan 8.270 nan 0.000 0.445 78 N N 1.555 120.279 118.700 0.039 0.000 2.492 78 N HA 0.101 4.841 4.740 0.000 0.000 0.260 78 N C -0.920 174.611 175.510 0.035 0.000 1.215 78 N CA 0.147 53.223 53.050 0.045 0.000 0.923 78 N CB 1.291 39.801 38.487 0.039 0.000 1.092 78 N HN 0.209 nan 8.380 nan 0.000 0.448 79 V N 3.870 123.814 119.914 0.050 0.000 2.540 79 V HA 0.366 4.486 4.120 0.000 0.000 0.302 79 V C -2.046 174.054 176.094 0.009 0.000 1.035 79 V CA -1.739 60.567 62.300 0.011 0.000 0.873 79 V CB 1.999 33.821 31.823 -0.002 0.000 0.992 79 V HN 0.578 nan 8.190 nan 0.000 0.428 80 P HA 0.088 nan 4.420 nan 0.000 0.265 80 P C -0.416 176.846 177.300 -0.063 0.000 1.193 80 P CA 0.052 63.148 63.100 -0.006 0.000 0.765 80 P CB 0.125 31.815 31.700 -0.016 0.000 0.823 81 H N 6.110 125.132 119.070 -0.079 0.000 3.001 81 H HA -0.003 4.553 4.556 0.000 0.000 0.334 81 H C -0.962 174.239 175.328 -0.210 0.000 1.034 81 H CA -0.695 55.244 56.048 -0.182 0.000 1.420 81 H CB 0.528 30.228 29.762 -0.103 0.000 1.405 81 H HN 0.372 nan 8.280 nan 0.000 0.593 82 P HA -0.256 nan 4.420 nan 0.000 0.217 82 P C 1.022 178.442 177.300 0.199 0.000 1.148 82 P CA 1.331 64.297 63.100 -0.224 0.000 0.834 82 P CB 0.077 31.575 31.700 -0.336 0.000 0.783 83 F N -0.372 119.695 119.950 0.196 0.000 2.206 83 F HA -0.073 4.454 4.527 0.000 0.000 0.298 83 F C 2.549 178.394 175.800 0.075 0.000 1.090 83 F CA 0.116 58.199 58.000 0.139 0.000 1.323 83 F CB -1.794 37.295 39.000 0.147 0.000 1.028 83 F HN -0.226 nan 8.300 nan 0.000 0.492 84 V N 0.094 120.178 119.914 0.283 0.000 2.358 84 V HA -0.231 3.889 4.120 0.000 0.000 0.246 84 V C 2.666 178.817 176.094 0.095 0.000 1.047 84 V CA 1.563 63.952 62.300 0.149 0.000 1.035 84 V CB -1.448 30.441 31.823 0.110 0.000 0.658 84 V HN 0.290 nan 8.190 nan 0.000 0.452 85 A N 0.032 122.896 122.820 0.074 0.000 1.902 85 A HA -0.112 4.208 4.320 0.000 0.000 0.217 85 A C 1.979 179.583 177.584 0.034 0.000 1.181 85 A CA 1.590 53.643 52.037 0.027 0.000 0.623 85 A CB -0.553 18.435 19.000 -0.019 0.000 0.818 85 A HN 0.531 nan 8.150 nan 0.000 0.443 86 L N -0.136 121.125 121.223 0.063 0.000 2.660 86 L HA 0.204 4.544 4.340 0.000 0.000 0.238 86 L C 1.329 178.217 176.870 0.029 0.000 1.161 86 L CA 0.214 55.078 54.840 0.041 0.000 0.937 86 L CB -0.745 41.342 42.059 0.047 0.000 1.122 86 L HN 0.533 nan 8.230 nan 0.000 0.435 87 G N 0.762 109.587 108.800 0.043 0.000 2.393 87 G HA2 -0.276 3.684 3.960 0.000 0.000 0.299 87 G HA3 -0.276 3.684 3.960 0.000 0.000 0.299 87 G C 0.514 175.423 174.900 0.015 0.000 0.990 87 G CA 0.624 45.741 45.100 0.030 0.000 1.118 87 G HN 0.456 nan 8.290 nan 0.000 0.513 88 L N -1.897 119.345 121.223 0.031 0.000 2.515 88 L HA 0.419 4.759 4.340 0.000 0.000 0.202 88 L C 1.605 178.487 176.870 0.020 0.000 1.056 88 L CA 0.556 55.383 54.840 -0.022 0.000 0.847 88 L CB 0.026 42.004 42.059 -0.136 0.000 1.131 88 L HN 0.155 nan 8.230 nan 0.000 0.484 89 K N 0.026 120.484 120.400 0.097 0.000 2.316 89 K HA 0.516 4.836 4.320 0.000 0.000 0.234 89 K C -1.000 175.647 176.600 0.077 0.000 1.054 89 K CA -0.746 55.601 56.287 0.099 0.000 0.879 89 K CB 1.493 34.094 32.500 0.169 0.000 1.252 89 K HN -0.075 nan 8.250 nan 0.000 0.471 90 Q N 0.287 120.119 119.800 0.053 0.000 2.274 90 Q HA 0.234 4.574 4.340 0.000 0.000 0.260 90 Q C -2.239 173.777 176.000 0.028 0.000 0.974 90 Q CA -2.068 53.757 55.803 0.036 0.000 0.876 90 Q CB 1.216 29.968 28.738 0.023 0.000 1.297 90 Q HN 0.170 nan 8.270 nan 0.000 0.446 91 P HA -0.267 nan 4.420 nan 0.000 0.216 91 P C 0.492 177.793 177.300 0.002 0.000 1.157 91 P CA 1.570 64.681 63.100 0.018 0.000 0.880 91 P CB 0.207 31.921 31.700 0.023 0.000 0.791 92 K N -0.136 120.267 120.400 0.004 0.000 2.113 92 K HA -0.190 4.130 4.320 0.000 0.000 0.208 92 K C 1.694 178.289 176.600 -0.008 0.000 1.047 92 K CA 1.630 57.917 56.287 -0.000 0.000 0.928 92 K CB -0.459 32.043 32.500 0.004 0.000 0.716 92 K HN 0.476 nan 8.250 nan 0.000 0.446 93 E N 0.748 120.943 120.200 -0.008 0.000 2.403 93 E HA 0.051 4.401 4.350 0.000 0.000 0.188 93 E C -0.207 176.366 176.600 -0.045 0.000 1.056 93 E CA -0.018 56.374 56.400 -0.012 0.000 0.892 93 E CB 0.185 29.889 29.700 0.007 0.000 1.049 93 E HN 0.048 nan 8.360 nan 0.000 0.465 94 I N 1.230 121.754 120.570 -0.077 0.000 2.378 94 I HA 0.239 4.409 4.170 0.000 0.000 0.291 94 I C 1.004 177.055 176.117 -0.110 0.000 0.992 94 I CA -0.361 60.833 61.300 -0.177 0.000 1.154 94 I CB 1.271 39.112 38.000 -0.265 0.000 1.315 94 I HN 0.144 nan 8.210 nan 0.000 0.448 95 K N 4.555 124.888 120.400 -0.111 0.000 2.214 95 K HA 0.144 4.464 4.320 0.000 0.000 0.201 95 K C 0.972 177.549 176.600 -0.038 0.000 1.049 95 K CA 0.288 56.541 56.287 -0.056 0.000 0.978 95 K CB -0.162 32.313 32.500 -0.042 0.000 0.842 95 K HN 0.656 nan 8.250 nan 0.000 0.474 96 Q N 0.797 120.576 119.800 -0.034 0.000 2.300 96 Q HA 0.073 4.414 4.340 0.000 0.000 0.280 96 Q C -0.707 175.342 176.000 0.083 0.000 1.033 96 Q CA 0.268 56.074 55.803 0.006 0.000 0.903 96 Q CB 0.615 29.418 28.738 0.109 0.000 1.195 96 Q HN 0.413 nan 8.270 nan 0.000 0.386 97 K N 3.852 124.227 120.400 -0.042 0.000 2.358 97 K HA 0.311 4.631 4.320 0.000 0.000 0.260 97 K C -1.525 175.015 176.600 -0.100 0.000 0.956 97 K CA -0.461 55.840 56.287 0.023 0.000 0.834 97 K CB 0.652 33.153 32.500 0.001 0.000 1.102 97 K HN 0.315 nan 8.250 nan 0.000 0.431 98 F N 3.520 123.449 119.950 -0.034 0.000 2.422 98 F HA 0.383 4.910 4.527 0.000 0.000 0.333 98 F C 0.246 176.017 175.800 -0.047 0.000 1.095 98 F CA -0.470 57.480 58.000 -0.085 0.000 1.038 98 F CB 1.800 40.691 39.000 -0.182 0.000 1.156 98 F HN 0.275 nan 8.300 nan 0.000 0.483 99 V N -0.708 119.280 119.914 0.123 0.000 3.130 99 V HA 0.888 5.008 4.120 0.000 0.000 0.310 99 V C -0.788 175.369 176.094 0.104 0.000 1.158 99 V CA -0.575 61.779 62.300 0.091 0.000 1.029 99 V CB 1.635 33.495 31.823 0.061 0.000 1.057 99 V HN 0.755 nan 8.190 nan 0.000 0.436 100 T N 0.448 115.060 114.554 0.098 0.000 2.883 100 T HA 0.840 5.190 4.350 0.000 0.000 0.296 100 T C -0.896 173.906 174.700 0.170 0.000 1.117 100 T CA 0.270 62.449 62.100 0.130 0.000 1.006 100 T CB 1.307 70.224 68.868 0.083 0.000 1.191 100 T HN 2.387 nan 8.240 nan 0.000 0.508 101 C N 1.892 121.341 119.300 0.248 0.000 3.292 101 C HA 0.710 5.170 4.460 0.000 0.000 0.338 101 C C -0.631 174.502 174.990 0.238 0.000 1.323 101 C CA -1.001 58.168 59.018 0.251 0.000 1.232 101 C CB -0.134 27.699 27.740 0.155 0.000 1.517 101 C HN 1.190 nan 8.230 nan 0.000 0.470 102 H N 0.703 119.774 119.070 0.001 0.000 2.707 102 H HA 0.329 4.885 4.556 0.000 0.000 0.359 102 H C 1.057 176.275 175.328 -0.183 0.000 1.113 102 H CA 0.989 56.869 56.048 -0.280 0.000 1.422 102 H CB 0.729 30.267 29.762 -0.374 0.000 1.443 102 H HN 0.797 nan 8.280 nan 0.000 0.591 103 Y N 2.402 122.309 120.300 -0.655 0.000 2.333 103 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 103 Y C 1.522 177.252 175.900 -0.283 0.000 1.144 103 Y CA 1.123 58.925 58.100 -0.496 0.000 1.228 103 Y CB -0.246 37.700 38.460 -0.857 0.000 0.985 103 Y HN 0.472 nan 8.280 nan 0.000 0.542 104 K N 0.683 120.660 120.400 -0.706 0.000 2.515 104 K HA 0.081 4.401 4.320 0.000 0.000 0.196 104 K C 1.952 178.477 176.600 -0.124 0.000 1.038 104 K CA 0.642 56.669 56.287 -0.433 0.000 0.967 104 K CB -0.121 32.123 32.500 -0.425 0.000 0.780 104 K HN 0.528 nan 8.250 nan 0.000 0.483 105 A N 0.885 123.682 122.820 -0.039 0.000 2.218 105 A HA 0.119 4.439 4.320 0.000 0.000 0.209 105 A C 0.781 178.407 177.584 0.070 0.000 1.168 105 A CA -0.009 52.037 52.037 0.015 0.000 0.804 105 A CB -0.014 19.007 19.000 0.035 0.000 0.834 105 A HN 0.107 nan 8.150 nan 0.000 0.482 106 I N 1.541 122.194 120.570 0.138 0.000 2.322 106 I HA 0.169 4.339 4.170 0.000 0.000 0.292 106 I C -1.214 175.025 176.117 0.203 0.000 1.060 106 I CA -1.406 60.023 61.300 0.215 0.000 1.309 106 I CB 1.540 39.770 38.000 0.384 0.000 1.415 106 I HN 0.146 nan 8.210 nan 0.000 0.492 107 P HA 0.091 nan 4.420 nan 0.000 0.232 107 P C 0.015 177.299 177.300 -0.028 0.000 1.170 107 P CA 0.430 63.555 63.100 0.043 0.000 0.824 107 P CB 0.486 32.196 31.700 0.018 0.000 0.896 108 C N -1.532 117.720 119.300 -0.080 0.000 3.332 108 C HA 0.803 5.263 4.460 0.000 0.000 0.329 108 C C -1.562 173.281 174.990 -0.244 0.000 1.434 108 C CA -1.221 57.681 59.018 -0.194 0.000 1.314 108 C CB 0.981 28.552 27.740 -0.282 0.000 1.664 108 C HN 0.026 nan 8.230 nan 0.000 0.457 109 L N 0.376 121.414 121.223 -0.308 0.000 2.431 109 L HA 0.414 4.754 4.340 0.000 0.000 0.266 109 L C -1.310 175.372 176.870 -0.313 0.000 0.978 109 L CA -0.425 54.272 54.840 -0.238 0.000 0.822 109 L CB 1.938 43.900 42.059 -0.163 0.000 1.310 109 L HN 0.777 nan 8.230 nan 0.000 0.409 110 Y N 2.420 122.704 120.300 -0.027 0.000 2.826 110 Y HA 0.279 4.829 4.550 0.000 0.000 0.371 110 Y C 0.438 176.324 175.900 -0.024 0.000 1.252 110 Y CA -0.026 58.061 58.100 -0.021 0.000 1.813 110 Y CB 0.065 38.517 38.460 -0.014 0.000 1.913 110 Y HN 0.410 nan 8.280 nan 0.000 0.447 111 K N 0.000 120.419 120.400 0.032 0.000 2.780 111 K HA 0.000 4.320 4.320 0.000 0.000 0.191 111 K CA 0.000 56.293 56.287 0.009 0.000 0.838 111 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543