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 3ggt_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VVVKVGGQLM EALLDTGADD TIFEEMSLPG RWTPKMIGGI DATA SEQUENCE GGFLNVRQYD QVPIEICGHK VVSTVLIGPT PLNVIGRNVM TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.319 177.300 0.031 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 1.078 120.898 119.800 0.033 0.000 2.261 2 Q HA 0.608 4.935 4.340 -0.022 0.000 0.252 2 Q C -0.770 175.253 176.000 0.039 0.000 0.915 2 Q CA -0.538 55.286 55.803 0.035 0.000 0.915 2 Q CB 0.747 29.509 28.738 0.040 0.000 1.204 2 Q HN 0.388 nan 8.270 nan 0.000 0.421 3 I N 3.934 124.525 120.570 0.034 0.000 2.410 3 I HA 0.245 4.401 4.170 -0.022 0.000 0.286 3 I C 0.372 176.512 176.117 0.039 0.000 1.009 3 I CA -0.847 60.475 61.300 0.036 0.000 1.111 3 I CB 1.688 39.700 38.000 0.020 0.000 1.262 3 I HN 0.710 nan 8.210 nan 0.000 0.443 4 T N 3.392 117.990 114.554 0.074 0.000 2.788 4 T HA 0.447 4.784 4.350 -0.022 0.000 0.287 4 T C 0.446 175.153 174.700 0.011 0.000 1.007 4 T CA -0.443 61.707 62.100 0.083 0.000 1.005 4 T CB 1.359 70.385 68.868 0.264 0.000 1.012 4 T HN 0.511 nan 8.240 nan 0.000 0.530 5 L N -0.082 121.054 121.223 -0.144 0.000 3.014 5 L HA 0.333 4.660 4.340 -0.022 0.000 0.263 5 L C 1.086 177.794 176.870 -0.271 0.000 1.207 5 L CA -0.557 54.161 54.840 -0.202 0.000 1.017 5 L CB -0.126 41.786 42.059 -0.244 0.000 1.360 5 L HN 0.764 nan 8.230 nan 0.000 0.560 6 W N 0.207 121.499 121.300 -0.014 0.000 2.374 6 W HA -0.052 4.595 4.660 -0.021 0.000 0.288 6 W C 1.378 177.889 176.519 -0.014 0.000 1.218 6 W CA 0.429 57.766 57.345 -0.014 0.000 1.245 6 W CB 0.170 29.624 29.460 -0.009 0.000 1.126 6 W HN 0.138 nan 8.180 nan 0.000 0.545 7 Q N -0.126 119.771 119.800 0.161 0.000 2.359 7 Q HA 0.348 4.675 4.340 -0.022 0.000 0.275 7 Q C -0.238 175.780 176.000 0.030 0.000 1.082 7 Q CA -1.095 54.761 55.803 0.088 0.000 0.849 7 Q CB 1.562 30.354 28.738 0.090 0.000 1.377 7 Q HN -0.030 nan 8.270 nan 0.000 0.452 8 R N 2.049 122.558 120.500 0.014 0.000 2.522 8 R HA 0.077 4.404 4.340 -0.022 0.000 0.284 8 R C -1.816 174.482 176.300 -0.004 0.000 1.032 8 R CA -0.899 55.196 56.100 -0.008 0.000 1.049 8 R CB -0.033 30.260 30.300 -0.012 0.000 0.956 8 R HN 0.222 nan 8.270 nan 0.000 0.422 9 P HA 0.052 nan 4.420 nan 0.000 0.237 9 P C -0.645 176.648 177.300 -0.012 0.000 1.788 9 P CA 0.188 63.281 63.100 -0.011 0.000 1.061 9 P CB 0.101 31.788 31.700 -0.022 0.000 1.967 10 L N 2.601 123.822 121.223 -0.003 0.000 2.371 10 L HA 0.418 4.744 4.340 -0.022 0.000 0.272 10 L C 0.877 177.753 176.870 0.010 0.000 1.124 10 L CA -0.759 54.081 54.840 -0.000 0.000 0.816 10 L CB 1.335 43.396 42.059 0.004 0.000 1.129 10 L HN 0.107 nan 8.230 nan 0.000 0.448 11 V N 0.744 120.667 119.914 0.016 0.000 2.914 11 V HA 0.554 4.661 4.120 -0.022 0.000 0.314 11 V C -0.193 175.927 176.094 0.043 0.000 1.084 11 V CA -0.928 61.389 62.300 0.028 0.000 0.963 11 V CB 1.866 33.705 31.823 0.027 0.000 1.025 11 V HN 0.363 nan 8.190 nan 0.000 0.432 12 V N 3.025 122.966 119.914 0.045 0.000 2.555 12 V HA 0.463 4.570 4.120 -0.022 0.000 0.286 12 V C 0.185 176.318 176.094 0.064 0.000 1.044 12 V CA -0.105 62.226 62.300 0.051 0.000 1.026 12 V CB 1.085 32.930 31.823 0.038 0.000 0.981 12 V HN 0.737 nan 8.190 nan 0.000 0.480 13 V N 4.815 124.778 119.914 0.081 0.000 2.604 13 V HA 0.447 4.554 4.120 -0.022 0.000 0.305 13 V C -0.080 176.028 176.094 0.024 0.000 1.043 13 V CA -0.986 61.365 62.300 0.085 0.000 0.888 13 V CB 1.999 33.936 31.823 0.191 0.000 0.995 13 V HN 0.877 nan 8.190 nan 0.000 0.429 14 K N 3.277 123.676 120.400 -0.002 0.000 2.240 14 K HA 0.750 5.057 4.320 -0.022 0.000 0.271 14 K C -1.605 174.938 176.600 -0.095 0.000 1.018 14 K CA -0.337 55.923 56.287 -0.045 0.000 0.874 14 K CB 1.700 34.184 32.500 -0.026 0.000 1.098 14 K HN 0.492 nan 8.250 nan 0.000 0.458 15 V N 4.629 124.437 119.914 -0.177 0.000 2.777 15 V HA 0.635 4.742 4.120 -0.022 0.000 0.306 15 V C 0.153 176.100 176.094 -0.245 0.000 1.112 15 V CA 0.807 62.950 62.300 -0.262 0.000 0.917 15 V CB 1.062 32.570 31.823 -0.526 0.000 1.018 15 V HN 1.141 nan 8.190 nan 0.000 0.426 16 G N 5.530 114.213 108.800 -0.195 0.000 2.531 16 G HA2 -0.091 3.856 3.960 -0.022 0.000 0.274 16 G HA3 -0.091 3.856 3.960 -0.022 0.000 0.274 16 G C 0.795 175.631 174.900 -0.108 0.000 1.159 16 G CA 0.117 45.125 45.100 -0.154 0.000 0.969 16 G HN 2.152 nan 8.290 nan 0.000 0.554 17 G N 0.007 108.751 108.800 -0.093 0.000 4.044 17 G HA2 0.541 4.488 3.960 -0.022 0.000 0.297 17 G HA3 0.541 4.488 3.960 -0.022 0.000 0.297 17 G C 0.286 175.144 174.900 -0.070 0.000 1.101 17 G CA 0.638 45.697 45.100 -0.069 0.000 0.884 17 G HN 0.666 nan 8.290 nan 0.000 0.538 18 Q N -0.025 119.718 119.800 -0.095 0.000 2.257 18 Q HA 0.623 4.950 4.340 -0.022 0.000 0.262 18 Q C -0.706 175.247 176.000 -0.079 0.000 0.997 18 Q CA -0.633 55.120 55.803 -0.085 0.000 0.873 18 Q CB 2.547 31.224 28.738 -0.100 0.000 1.312 18 Q HN 0.164 nan 8.270 nan 0.000 0.450 19 L N 3.306 124.500 121.223 -0.048 0.000 2.295 19 L HA 0.634 4.960 4.340 -0.022 0.000 0.285 19 L C -0.097 176.769 176.870 -0.007 0.000 1.035 19 L CA -0.440 54.385 54.840 -0.025 0.000 0.806 19 L CB 0.672 42.724 42.059 -0.011 0.000 1.214 19 L HN 0.601 nan 8.230 nan 0.000 0.426 20 M N 0.334 119.948 119.600 0.022 0.000 2.843 20 M HA 0.613 5.080 4.480 -0.022 0.000 0.273 20 M C -1.569 174.789 176.300 0.098 0.000 1.286 20 M CA -0.935 54.406 55.300 0.069 0.000 0.807 20 M CB 2.485 35.156 32.600 0.118 0.000 1.684 20 M HN 0.349 nan 8.290 nan 0.000 0.458 21 E N 0.304 120.563 120.200 0.099 0.000 2.207 21 E HA 0.826 5.163 4.350 -0.022 0.000 0.270 21 E C -1.237 175.411 176.600 0.081 0.000 0.927 21 E CA -0.846 55.601 56.400 0.079 0.000 0.799 21 E CB 2.481 32.206 29.700 0.042 0.000 1.172 21 E HN 0.733 nan 8.360 nan 0.000 0.404 22 A N 1.955 124.801 122.820 0.043 0.000 2.587 22 A HA 0.522 4.829 4.320 -0.022 0.000 0.293 22 A C -1.742 175.811 177.584 -0.052 0.000 1.087 22 A CA -0.706 51.305 52.037 -0.043 0.000 0.692 22 A CB 1.122 20.061 19.000 -0.101 0.000 1.291 22 A HN 0.458 nan 8.150 nan 0.000 0.407 23 L N 1.146 122.313 121.223 -0.093 0.000 2.290 23 L HA 0.478 4.805 4.340 -0.022 0.000 0.284 23 L C -0.498 176.326 176.870 -0.076 0.000 1.078 23 L CA -0.144 54.652 54.840 -0.074 0.000 0.815 23 L CB 0.629 42.639 42.059 -0.082 0.000 1.162 23 L HN 0.587 nan 8.230 nan 0.000 0.435 24 L N 5.018 126.210 121.223 -0.051 0.000 2.385 24 L HA 0.214 4.540 4.340 -0.022 0.000 0.281 24 L C -0.371 176.467 176.870 -0.054 0.000 1.106 24 L CA 0.108 54.919 54.840 -0.048 0.000 0.856 24 L CB 0.199 42.237 42.059 -0.035 0.000 1.186 24 L HN 0.569 nan 8.230 nan 0.000 0.453 25 D N 1.810 122.175 120.400 -0.060 0.000 2.408 25 D HA 0.095 4.722 4.640 -0.022 0.000 0.261 25 D C 1.165 177.434 176.300 -0.052 0.000 1.190 25 D CA -0.383 53.580 54.000 -0.062 0.000 0.910 25 D CB 1.303 42.056 40.800 -0.078 0.000 1.097 25 D HN 0.558 nan 8.370 nan 0.000 0.522 26 T N -0.408 114.118 114.554 -0.046 0.000 3.007 26 T HA 0.010 4.347 4.350 -0.022 0.000 0.270 26 T C 1.659 176.337 174.700 -0.036 0.000 1.107 26 T CA 0.710 62.788 62.100 -0.036 0.000 1.118 26 T CB 0.054 68.904 68.868 -0.031 0.000 0.889 26 T HN 0.290 nan 8.240 nan 0.000 0.506 27 G N 0.488 109.261 108.800 -0.045 0.000 3.088 27 G HA2 0.528 4.475 3.960 -0.022 0.000 0.212 27 G HA3 0.528 4.475 3.960 -0.022 0.000 0.212 27 G C 0.328 175.201 174.900 -0.045 0.000 1.173 27 G CA -0.001 45.073 45.100 -0.044 0.000 0.779 27 G HN 0.819 nan 8.290 nan 0.000 0.540 28 A N 0.183 122.977 122.820 -0.045 0.000 2.303 28 A HA 0.570 4.877 4.320 -0.022 0.000 0.320 28 A C 0.489 178.056 177.584 -0.029 0.000 1.192 28 A CA -0.530 51.480 52.037 -0.044 0.000 0.821 28 A CB 1.147 20.111 19.000 -0.059 0.000 1.188 28 A HN 0.021 nan 8.150 nan 0.000 0.492 29 D N 0.763 121.152 120.400 -0.019 0.000 2.149 29 D HA -0.016 4.611 4.640 -0.022 0.000 0.201 29 D C -0.031 176.269 176.300 0.001 0.000 0.972 29 D CA 1.464 55.461 54.000 -0.005 0.000 0.835 29 D CB 0.266 41.068 40.800 0.004 0.000 0.966 29 D HN 0.622 nan 8.370 nan 0.000 0.476 30 D N -0.499 119.899 120.400 -0.003 0.000 2.414 30 D HA 0.298 4.925 4.640 -0.022 0.000 0.241 30 D C -0.338 175.959 176.300 -0.006 0.000 1.008 30 D CA -0.314 53.692 54.000 0.010 0.000 1.001 30 D CB 1.604 42.417 40.800 0.022 0.000 1.277 30 D HN -0.270 nan 8.370 nan 0.000 0.538 31 T N 0.931 115.497 114.554 0.020 0.000 2.771 31 T HA 0.591 4.928 4.350 -0.022 0.000 0.281 31 T C -0.171 174.539 174.700 0.016 0.000 0.982 31 T CA -0.444 61.656 62.100 0.001 0.000 0.978 31 T CB 0.560 69.478 68.868 0.083 0.000 0.930 31 T HN 0.261 nan 8.240 nan 0.000 0.447 32 I N 3.352 123.846 120.570 -0.126 0.000 2.569 32 I HA 0.643 4.800 4.170 -0.022 0.000 0.290 32 I C -1.772 174.179 176.117 -0.276 0.000 1.088 32 I CA -0.970 60.287 61.300 -0.071 0.000 1.047 32 I CB 1.146 39.121 38.000 -0.042 0.000 1.237 32 I HN 0.514 nan 8.210 nan 0.000 0.421 33 F N 5.409 125.356 119.950 -0.005 0.000 2.538 33 F HA 0.431 4.944 4.527 -0.023 0.000 0.325 33 F C 0.270 176.057 175.800 -0.022 0.000 1.066 33 F CA -0.547 57.443 58.000 -0.017 0.000 0.946 33 F CB 1.240 40.225 39.000 -0.026 0.000 1.199 33 F HN 0.449 nan 8.300 nan 0.000 0.473 34 E N 1.943 122.242 120.200 0.165 0.000 2.508 34 E HA -0.145 4.192 4.350 -0.022 0.000 0.266 34 E C -0.326 176.318 176.600 0.072 0.000 1.010 34 E CA -0.236 56.217 56.400 0.088 0.000 0.955 34 E CB 0.634 30.378 29.700 0.074 0.000 0.946 34 E HN 0.635 nan 8.360 nan 0.000 0.454 35 E N 3.221 123.435 120.200 0.024 0.000 2.820 35 E HA -0.050 4.287 4.350 -0.022 0.000 0.251 35 E C -0.273 176.314 176.600 -0.021 0.000 0.944 35 E CA 0.905 57.300 56.400 -0.008 0.000 0.955 35 E CB -0.142 29.545 29.700 -0.022 0.000 0.904 35 E HN 0.494 nan 8.360 nan 0.000 0.513 36 M N 1.483 121.049 119.600 -0.056 0.000 2.644 36 M HA 0.406 4.873 4.480 -0.022 0.000 0.273 36 M C -0.949 175.270 176.300 -0.134 0.000 1.253 36 M CA -0.907 54.339 55.300 -0.091 0.000 0.852 36 M CB 1.785 34.315 32.600 -0.116 0.000 1.708 36 M HN 0.265 nan 8.290 nan 0.000 0.471 37 S N 2.249 117.872 115.700 -0.127 0.000 2.494 37 S HA 0.542 4.998 4.470 -0.022 0.000 0.312 37 S C -0.514 173.957 174.600 -0.215 0.000 1.121 37 S CA -0.687 57.433 58.200 -0.134 0.000 1.068 37 S CB -0.623 62.529 63.200 -0.079 0.000 1.141 37 S HN 0.622 nan 8.310 nan 0.000 0.527 38 L N 4.770 125.768 121.223 -0.374 0.000 2.307 38 L HA 0.502 4.829 4.340 -0.022 0.000 0.282 38 L C -1.808 174.873 176.870 -0.315 0.000 1.051 38 L CA -2.257 52.269 54.840 -0.524 0.000 0.804 38 L CB 1.116 42.532 42.059 -1.071 0.000 1.197 38 L HN 0.439 nan 8.230 nan 0.000 0.431 39 P HA 0.302 nan 4.420 nan 0.000 0.274 39 P C 0.128 177.528 177.300 0.168 0.000 1.231 39 P CA 0.250 63.362 63.100 0.021 0.000 0.790 39 P CB 1.175 32.878 31.700 0.007 0.000 0.951 40 G N 0.827 109.761 108.800 0.223 0.000 2.698 40 G HA2 -0.186 3.761 3.960 -0.022 0.000 0.225 40 G HA3 -0.186 3.761 3.960 -0.022 0.000 0.225 40 G C -0.459 174.659 174.900 0.362 0.000 1.345 40 G CA -0.587 44.662 45.100 0.248 0.000 0.871 40 G HN 0.785 nan 8.290 nan 0.000 0.540 41 R N -0.143 120.472 120.500 0.192 0.000 2.756 41 R HA 0.420 4.747 4.340 -0.022 0.000 0.264 41 R C 0.489 176.816 176.300 0.046 0.000 1.026 41 R CA 1.061 57.180 56.100 0.032 0.000 1.121 41 R CB 0.155 30.427 30.300 -0.046 0.000 0.999 41 R HN 0.823 nan 8.270 nan 0.000 0.449 42 W N 0.195 121.350 121.300 -0.241 0.000 3.074 42 W HA 0.372 5.029 4.660 -0.005 0.000 0.332 42 W C -1.708 174.656 176.519 -0.258 0.000 1.253 42 W CA -0.893 56.162 57.345 -0.482 0.000 1.180 42 W CB 0.544 29.386 29.460 -1.031 0.000 1.445 42 W HN 0.345 nan 8.180 nan 0.000 0.573 43 T N 2.579 117.143 114.554 0.017 0.000 2.823 43 T HA 0.438 4.775 4.350 -0.022 0.000 0.279 43 T C -2.654 172.175 174.700 0.215 0.000 0.998 43 T CA -1.391 60.705 62.100 -0.008 0.000 0.994 43 T CB 1.838 70.696 68.868 -0.016 0.000 0.960 43 T HN -0.052 nan 8.240 nan 0.000 0.448 44 P HA 0.287 nan 4.420 nan 0.000 0.268 44 P C -0.570 176.812 177.300 0.138 0.000 1.204 44 P CA -0.299 62.955 63.100 0.256 0.000 0.768 44 P CB 0.550 32.364 31.700 0.189 0.000 0.842 45 K N 2.662 123.138 120.400 0.127 0.000 2.422 45 K HA 0.503 4.809 4.320 -0.022 0.000 0.251 45 K C -0.877 175.783 176.600 0.101 0.000 0.933 45 K CA -0.964 55.381 56.287 0.096 0.000 0.798 45 K CB 1.670 34.222 32.500 0.087 0.000 1.238 45 K HN 0.403 nan 8.250 nan 0.000 0.428 46 M N 6.841 126.508 119.600 0.111 0.000 2.105 46 M HA 0.297 4.764 4.480 -0.022 0.000 0.350 46 M C -0.510 175.897 176.300 0.179 0.000 1.308 46 M CA -0.585 54.817 55.300 0.170 0.000 1.108 46 M CB 0.277 32.970 32.600 0.154 0.000 1.622 46 M HN 0.586 nan 8.290 nan 0.000 0.468 47 I N 1.955 122.611 120.570 0.142 0.000 2.577 47 I HA 0.879 5.036 4.170 -0.022 0.000 0.305 47 I C -0.029 176.017 176.117 -0.119 0.000 0.986 47 I CA -0.793 60.559 61.300 0.085 0.000 1.189 47 I CB 1.641 39.639 38.000 -0.003 0.000 1.355 47 I HN 0.693 nan 8.210 nan 0.000 0.476 48 G N 3.018 111.505 108.800 -0.522 0.000 2.487 48 G HA2 0.643 4.590 3.960 -0.022 0.000 0.314 48 G HA3 0.643 4.590 3.960 -0.022 0.000 0.314 48 G C -0.407 174.154 174.900 -0.564 0.000 1.267 48 G CA -0.552 43.819 45.100 -1.215 0.000 0.937 48 G HN 1.058 nan 8.290 nan 0.000 0.481 49 G N 0.970 109.531 108.800 -0.397 0.000 2.938 49 G HA2 0.431 4.378 3.960 -0.022 0.000 0.258 49 G HA3 0.431 4.378 3.960 -0.022 0.000 0.258 49 G C 1.032 175.811 174.900 -0.201 0.000 1.356 49 G CA -0.704 44.257 45.100 -0.232 0.000 1.052 49 G HN 0.494 nan 8.290 nan 0.000 0.550 50 I N 0.340 120.832 120.570 -0.130 0.000 2.191 50 I HA -0.208 3.949 4.170 -0.022 0.000 0.248 50 I C 2.346 178.409 176.117 -0.090 0.000 1.061 50 I CA 2.750 63.993 61.300 -0.095 0.000 1.329 50 I CB -0.076 37.881 38.000 -0.071 0.000 1.024 50 I HN 0.513 nan 8.210 nan 0.000 0.423 51 G N -1.595 107.146 108.800 -0.097 0.000 2.728 51 G HA2 0.249 4.196 3.960 -0.022 0.000 0.203 51 G HA3 0.249 4.196 3.960 -0.022 0.000 0.203 51 G C 0.980 175.832 174.900 -0.080 0.000 1.073 51 G CA 0.304 45.363 45.100 -0.068 0.000 0.778 51 G HN 0.677 nan 8.290 nan 0.000 0.553 52 G N 0.115 108.824 108.800 -0.152 0.000 2.905 52 G HA2 0.236 4.183 3.960 -0.022 0.000 0.233 52 G HA3 0.236 4.183 3.960 -0.022 0.000 0.233 52 G C -0.578 174.227 174.900 -0.159 0.000 1.243 52 G CA -0.089 44.883 45.100 -0.213 0.000 0.856 52 G HN 0.105 nan 8.290 nan 0.000 0.594 53 F N -0.527 119.423 119.950 0.000 0.000 2.399 53 F HA 0.661 5.175 4.527 -0.022 0.000 0.328 53 F C 0.482 176.285 175.800 0.004 0.000 1.084 53 F CA -0.617 57.384 58.000 0.002 0.000 1.053 53 F CB 1.867 40.870 39.000 0.005 0.000 1.209 53 F HN 0.477 nan 8.300 nan 0.000 0.502 54 L N 1.434 122.755 121.223 0.163 0.000 2.502 54 L HA 0.556 4.883 4.340 -0.022 0.000 0.253 54 L C -1.737 175.186 176.870 0.087 0.000 1.070 54 L CA -0.561 54.328 54.840 0.081 0.000 0.871 54 L CB 2.483 44.552 42.059 0.017 0.000 1.487 54 L HN 0.502 nan 8.230 nan 0.000 0.408 55 N N 1.617 120.351 118.700 0.056 0.000 2.443 55 N HA 0.611 5.338 4.740 -0.022 0.000 0.269 55 N C -1.271 174.258 175.510 0.031 0.000 0.985 55 N CA -0.258 52.825 53.050 0.055 0.000 0.921 55 N CB 2.287 40.805 38.487 0.052 0.000 1.195 55 N HN 0.588 nan 8.380 nan 0.000 0.492 56 V N 0.201 120.140 119.914 0.043 0.000 3.102 56 V HA 0.649 4.755 4.120 -0.022 0.000 0.312 56 V C -0.613 175.491 176.094 0.018 0.000 1.135 56 V CA -1.136 61.175 62.300 0.019 0.000 1.022 56 V CB 2.482 34.329 31.823 0.039 0.000 1.056 56 V HN 0.463 nan 8.190 nan 0.000 0.436 57 R N 2.050 122.522 120.500 -0.048 0.000 2.338 57 R HA 0.496 4.822 4.340 -0.022 0.000 0.317 57 R C -0.738 175.564 176.300 0.004 0.000 0.968 57 R CA -0.487 55.556 56.100 -0.095 0.000 0.849 57 R CB 1.935 31.876 30.300 -0.598 0.000 1.128 57 R HN 0.908 nan 8.270 nan 0.000 0.448 58 Q N 3.442 123.267 119.800 0.042 0.000 2.331 58 Q HA 0.191 4.518 4.340 -0.022 0.000 0.257 58 Q C -1.423 174.551 176.000 -0.043 0.000 0.957 58 Q CA -0.447 55.389 55.803 0.054 0.000 0.923 58 Q CB 0.687 29.470 28.738 0.074 0.000 1.212 58 Q HN 0.528 nan 8.270 nan 0.000 0.443 59 Y N 2.683 123.069 120.300 0.143 0.000 2.331 59 Y HA 0.263 4.804 4.550 -0.016 0.000 0.338 59 Y C -0.166 175.789 175.900 0.091 0.000 0.976 59 Y CA -0.761 57.416 58.100 0.129 0.000 1.137 59 Y CB 1.270 39.787 38.460 0.096 0.000 1.172 59 Y HN 0.580 nan 8.280 nan 0.000 0.478 60 D N 2.835 123.354 120.400 0.197 0.000 2.225 60 D HA 0.148 4.774 4.640 -0.022 0.000 0.249 60 D C -0.291 176.083 176.300 0.124 0.000 1.052 60 D CA -0.253 53.826 54.000 0.131 0.000 0.909 60 D CB 1.109 41.959 40.800 0.084 0.000 1.186 60 D HN 0.574 nan 8.370 nan 0.000 0.431 61 Q N -0.724 119.131 119.800 0.092 0.000 2.453 61 Q HA -0.151 4.175 4.340 -0.022 0.000 0.330 61 Q C -0.904 175.135 176.000 0.065 0.000 1.417 61 Q CA 0.113 55.958 55.803 0.070 0.000 0.902 61 Q CB -1.209 27.563 28.738 0.057 0.000 1.154 61 Q HN 0.188 nan 8.270 nan 0.000 0.395 62 V N 1.196 121.149 119.914 0.065 0.000 2.432 62 V HA 0.266 4.373 4.120 -0.022 0.000 0.275 62 V C -1.780 174.322 176.094 0.013 0.000 1.043 62 V CA -1.643 60.674 62.300 0.029 0.000 0.925 62 V CB 1.253 33.084 31.823 0.013 0.000 0.985 62 V HN 0.161 nan 8.190 nan 0.000 0.466 63 P HA 0.217 nan 4.420 nan 0.000 0.263 63 P C -0.683 176.605 177.300 -0.021 0.000 1.195 63 P CA 0.511 63.607 63.100 -0.006 0.000 0.762 63 P CB 0.239 31.930 31.700 -0.015 0.000 0.799 64 I N 2.975 123.547 120.570 0.004 0.000 2.499 64 I HA 0.293 4.450 4.170 -0.022 0.000 0.288 64 I C 0.210 176.346 176.117 0.031 0.000 1.048 64 I CA -0.664 60.641 61.300 0.008 0.000 1.062 64 I CB 2.357 40.384 38.000 0.046 0.000 1.238 64 I HN 0.171 nan 8.210 nan 0.000 0.426 65 E N 7.304 127.519 120.200 0.025 0.000 2.145 65 E HA 0.664 5.001 4.350 -0.022 0.000 0.270 65 E C -1.085 175.553 176.600 0.063 0.000 0.906 65 E CA -0.538 55.890 56.400 0.046 0.000 0.761 65 E CB 2.563 32.279 29.700 0.027 0.000 1.116 65 E HN 0.428 nan 8.360 nan 0.000 0.408 66 I N 1.721 122.345 120.570 0.091 0.000 2.512 66 I HA 0.143 4.300 4.170 -0.022 0.000 0.287 66 I C -0.307 175.889 176.117 0.131 0.000 1.069 66 I CA -0.959 60.394 61.300 0.088 0.000 1.056 66 I CB 1.796 39.835 38.000 0.064 0.000 1.229 66 I HN 0.723 nan 8.210 nan 0.000 0.429 67 C N 4.926 124.293 119.300 0.112 0.000 4.167 67 C HA -0.131 4.316 4.460 -0.022 0.000 0.302 67 C C 1.653 176.777 174.990 0.225 0.000 1.384 67 C CA 0.600 59.706 59.018 0.146 0.000 2.041 67 C CB -2.678 25.142 27.740 0.133 0.000 1.303 67 C HN 1.389 nan 8.230 nan 0.000 0.718 68 G N -1.297 107.576 108.800 0.122 0.000 2.363 68 G HA2 -0.266 3.681 3.960 -0.022 0.000 0.238 68 G HA3 -0.266 3.681 3.960 -0.022 0.000 0.238 68 G C -0.203 174.693 174.900 -0.006 0.000 1.062 68 G CA 0.597 45.714 45.100 0.029 0.000 0.629 68 G HN 0.866 nan 8.290 nan 0.000 0.514 69 H N 1.645 120.723 119.070 0.015 0.000 2.767 69 H HA 0.570 5.113 4.556 -0.022 0.000 0.316 69 H C 0.429 175.766 175.328 0.015 0.000 1.059 69 H CA 0.458 56.515 56.048 0.015 0.000 1.461 69 H CB 0.791 30.564 29.762 0.018 0.000 1.475 69 H HN 0.293 nan 8.280 nan 0.000 0.531 70 K N 3.114 123.571 120.400 0.096 0.000 2.240 70 K HA 0.403 4.710 4.320 -0.022 0.000 0.271 70 K C -0.655 175.988 176.600 0.072 0.000 1.018 70 K CA -0.730 55.596 56.287 0.066 0.000 0.874 70 K CB 1.281 33.799 32.500 0.030 0.000 1.098 70 K HN 0.422 nan 8.250 nan 0.000 0.458 71 V N -0.457 119.497 119.914 0.067 0.000 3.046 71 V HA 0.661 4.768 4.120 -0.022 0.000 0.316 71 V C -0.643 175.478 176.094 0.044 0.000 1.104 71 V CA -0.921 61.414 62.300 0.058 0.000 1.006 71 V CB 2.052 33.912 31.823 0.061 0.000 1.058 71 V HN 0.332 nan 8.190 nan 0.000 0.440 72 V N 2.246 122.185 119.914 0.042 0.000 2.407 72 V HA 0.768 4.875 4.120 -0.022 0.000 0.291 72 V C -0.048 176.074 176.094 0.047 0.000 1.018 72 V CA 0.181 62.504 62.300 0.039 0.000 0.842 72 V CB 1.230 33.074 31.823 0.034 0.000 0.996 72 V HN 1.138 nan 8.190 nan 0.000 0.426 73 S N 1.999 117.732 115.700 0.056 0.000 2.588 73 S HA 0.505 4.962 4.470 -0.022 0.000 0.275 73 S C -0.275 174.375 174.600 0.084 0.000 1.130 73 S CA -0.691 57.548 58.200 0.066 0.000 0.855 73 S CB 2.162 65.406 63.200 0.072 0.000 1.116 73 S HN 0.648 nan 8.310 nan 0.000 0.472 74 T N 2.016 116.624 114.554 0.088 0.000 2.888 74 T HA 0.406 4.743 4.350 -0.022 0.000 0.301 74 T C -0.513 174.268 174.700 0.135 0.000 1.001 74 T CA 0.022 62.188 62.100 0.111 0.000 1.147 74 T CB 0.096 69.018 68.868 0.090 0.000 0.931 74 T HN 0.349 nan 8.240 nan 0.000 0.541 75 V N 5.376 125.396 119.914 0.178 0.000 2.577 75 V HA 0.395 4.502 4.120 -0.022 0.000 0.303 75 V C -0.166 176.079 176.094 0.251 0.000 1.042 75 V CA -0.921 61.507 62.300 0.214 0.000 0.872 75 V CB 1.779 33.714 31.823 0.188 0.000 0.998 75 V HN 0.719 nan 8.190 nan 0.000 0.423 76 L N 5.351 126.702 121.223 0.214 0.000 2.312 76 L HA 0.567 4.894 4.340 -0.022 0.000 0.281 76 L C -0.652 176.340 176.870 0.204 0.000 1.070 76 L CA -0.487 54.466 54.840 0.188 0.000 0.805 76 L CB 1.187 43.312 42.059 0.110 0.000 1.174 76 L HN 0.378 nan 8.230 nan 0.000 0.434 77 I N 2.123 122.806 120.570 0.189 0.000 2.378 77 I HA 0.767 4.924 4.170 -0.022 0.000 0.291 77 I C 0.442 176.588 176.117 0.048 0.000 0.992 77 I CA -0.153 61.225 61.300 0.130 0.000 1.154 77 I CB 1.188 39.265 38.000 0.129 0.000 1.315 77 I HN 0.749 nan 8.210 nan 0.000 0.448 78 G N 6.701 115.522 108.800 0.034 0.000 2.441 78 G HA2 0.445 4.392 3.960 -0.022 0.000 0.294 78 G HA3 0.445 4.392 3.960 -0.022 0.000 0.294 78 G C -3.317 171.585 174.900 0.003 0.000 1.393 78 G CA -0.813 44.290 45.100 0.004 0.000 0.796 78 G HN 0.223 nan 8.290 nan 0.000 0.494 79 P HA 0.269 nan 4.420 nan 0.000 0.259 79 P C -0.299 176.990 177.300 -0.018 0.000 1.211 79 P CA 0.721 63.815 63.100 -0.010 0.000 0.810 79 P CB 0.798 32.492 31.700 -0.010 0.000 0.815 80 T N 4.047 118.589 114.554 -0.021 0.000 2.916 80 T HA 0.467 4.804 4.350 -0.022 0.000 0.298 80 T C -2.090 172.589 174.700 -0.035 0.000 1.031 80 T CA -2.395 59.682 62.100 -0.038 0.000 0.993 80 T CB 1.494 70.326 68.868 -0.059 0.000 1.045 80 T HN 0.049 nan 8.240 nan 0.000 0.454 81 P HA 0.234 nan 4.420 nan 0.000 0.231 81 P C -0.097 177.181 177.300 -0.036 0.000 1.168 81 P CA 0.276 63.357 63.100 -0.032 0.000 0.779 81 P CB 0.433 32.114 31.700 -0.032 0.000 0.844 82 L N -0.182 121.008 121.223 -0.055 0.000 2.388 82 L HA 0.398 4.725 4.340 -0.022 0.000 0.264 82 L C -0.083 176.717 176.870 -0.117 0.000 0.998 82 L CA -1.140 53.659 54.840 -0.068 0.000 0.817 82 L CB 1.854 43.871 42.059 -0.069 0.000 1.338 82 L HN -0.262 nan 8.230 nan 0.000 0.414 83 N N 1.339 119.951 118.700 -0.146 0.000 2.513 83 N HA 0.272 4.999 4.740 -0.022 0.000 0.268 83 N C -0.735 174.538 175.510 -0.395 0.000 1.180 83 N CA -0.110 52.733 53.050 -0.346 0.000 0.948 83 N CB 1.924 40.196 38.487 -0.360 0.000 1.083 83 N HN 0.170 nan 8.380 nan 0.000 0.455 84 V N 3.448 123.057 119.914 -0.508 0.000 2.487 84 V HA 0.319 4.426 4.120 -0.022 0.000 0.298 84 V C -0.167 175.716 176.094 -0.351 0.000 1.028 84 V CA -0.800 61.303 62.300 -0.327 0.000 0.860 84 V CB 1.809 33.507 31.823 -0.209 0.000 0.991 84 V HN 0.441 nan 8.190 nan 0.000 0.427 85 I N 4.976 125.417 120.570 -0.216 0.000 2.297 85 I HA 0.432 4.588 4.170 -0.022 0.000 0.291 85 I C 0.940 177.013 176.117 -0.074 0.000 1.033 85 I CA 0.332 61.563 61.300 -0.115 0.000 1.253 85 I CB 0.832 38.801 38.000 -0.052 0.000 1.396 85 I HN 0.673 nan 8.210 nan 0.000 0.476 86 G N 5.807 114.577 108.800 -0.050 0.000 2.537 86 G HA2 0.379 4.325 3.960 -0.022 0.000 0.297 86 G HA3 0.379 4.325 3.960 -0.022 0.000 0.297 86 G C 0.860 175.749 174.900 -0.017 0.000 1.310 86 G CA -0.526 44.553 45.100 -0.035 0.000 1.027 86 G HN 0.568 nan 8.290 nan 0.000 0.505 87 R N 0.071 120.563 120.500 -0.013 0.000 2.148 87 R HA -0.113 4.214 4.340 -0.022 0.000 0.227 87 R C 2.374 178.675 176.300 0.002 0.000 1.103 87 R CA 1.278 57.373 56.100 -0.007 0.000 0.983 87 R CB -0.130 30.167 30.300 -0.006 0.000 0.874 87 R HN 0.701 nan 8.270 nan 0.000 0.451 88 N N 0.718 119.424 118.700 0.010 0.000 2.205 88 N HA -0.131 4.596 4.740 -0.022 0.000 0.186 88 N C 1.540 177.065 175.510 0.024 0.000 1.015 88 N CA 1.388 54.451 53.050 0.021 0.000 0.862 88 N CB -0.335 38.170 38.487 0.031 0.000 0.986 88 N HN 0.066 nan 8.380 nan 0.000 0.429 89 V N 0.953 120.881 119.914 0.023 0.000 2.685 89 V HA 0.074 4.181 4.120 -0.022 0.000 0.244 89 V C 2.598 178.692 176.094 0.001 0.000 1.054 89 V CA 0.786 63.101 62.300 0.025 0.000 1.076 89 V CB -0.349 31.500 31.823 0.044 0.000 0.725 89 V HN 0.166 nan 8.190 nan 0.000 0.467 90 M N 0.670 120.264 119.600 -0.010 0.000 2.175 90 M HA -0.150 4.317 4.480 -0.022 0.000 0.264 90 M C 2.404 178.687 176.300 -0.030 0.000 1.063 90 M CA 2.186 57.468 55.300 -0.030 0.000 1.119 90 M CB -0.742 31.840 32.600 -0.029 0.000 1.377 90 M HN 0.635 nan 8.290 nan 0.000 0.415 91 T N -1.629 112.918 114.554 -0.012 0.000 2.833 91 T HA -0.197 4.139 4.350 -0.022 0.000 0.269 91 T C 1.602 176.300 174.700 -0.003 0.000 1.054 91 T CA 1.209 63.305 62.100 -0.006 0.000 1.135 91 T CB -0.453 68.417 68.868 0.003 0.000 0.869 91 T HN 0.483 nan 8.240 nan 0.000 0.466 92 Q N 0.721 120.522 119.800 0.002 0.000 2.436 92 Q HA 0.195 4.522 4.340 -0.022 0.000 0.209 92 Q C 2.142 178.150 176.000 0.013 0.000 0.965 92 Q CA 0.945 56.757 55.803 0.016 0.000 0.910 92 Q CB -0.327 28.427 28.738 0.028 0.000 0.980 92 Q HN 0.881 nan 8.270 nan 0.000 0.491 93 I N -5.747 114.793 120.570 -0.050 0.000 4.018 93 I HA 0.442 4.599 4.170 -0.022 0.000 0.337 93 I C 0.900 176.932 176.117 -0.142 0.000 1.327 93 I CA 0.323 61.521 61.300 -0.170 0.000 1.100 93 I CB 0.645 38.387 38.000 -0.429 0.000 1.025 93 I HN 0.057 nan 8.210 nan 0.000 0.396 94 G N 1.641 110.407 108.800 -0.058 0.000 2.132 94 G HA2 -0.234 3.713 3.960 -0.022 0.000 0.228 94 G HA3 -0.234 3.713 3.960 -0.022 0.000 0.228 94 G C 0.201 175.080 174.900 -0.034 0.000 1.000 94 G CA -0.068 45.017 45.100 -0.025 0.000 0.693 94 G HN 0.504 nan 8.290 nan 0.000 0.515 95 C N 1.623 120.892 119.300 -0.051 0.000 2.642 95 C HA 0.625 5.072 4.460 -0.022 0.000 0.420 95 C C 1.218 176.199 174.990 -0.016 0.000 1.349 95 C CA 0.702 59.696 59.018 -0.039 0.000 1.821 95 C CB -0.390 27.322 27.740 -0.045 0.000 2.637 95 C HN 0.939 nan 8.230 nan 0.000 0.605 96 T N 1.592 116.142 114.554 -0.006 0.000 2.906 96 T HA 0.693 5.030 4.350 -0.022 0.000 0.295 96 T C -0.805 173.906 174.700 0.018 0.000 1.075 96 T CA -0.812 61.292 62.100 0.006 0.000 1.005 96 T CB 0.828 69.700 68.868 0.007 0.000 1.136 96 T HN 0.455 nan 8.240 nan 0.000 0.498 97 L N 1.666 122.911 121.223 0.036 0.000 2.357 97 L HA 0.629 4.956 4.340 -0.022 0.000 0.273 97 L C -0.228 176.699 176.870 0.096 0.000 1.080 97 L CA -0.789 54.094 54.840 0.070 0.000 0.803 97 L CB 1.186 43.301 42.059 0.092 0.000 1.174 97 L HN 0.724 nan 8.230 nan 0.000 0.443 98 N N 1.729 120.512 118.700 0.138 0.000 2.287 98 N HA 0.729 5.456 4.740 -0.022 0.000 0.289 98 N C -1.319 174.347 175.510 0.259 0.000 1.066 98 N CA -0.389 52.728 53.050 0.112 0.000 0.841 98 N CB 2.154 40.674 38.487 0.056 0.000 1.599 98 N HN 0.424 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.514 4.527 -0.022 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574