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 2nuu_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKLVTVIIKP FKLEDVREAL SSIGIQGLTV TEVKGFGRQK GHAELYRGAE DATA SEQUENCE YSVNFLPKVK IDVAIADDQL DEVIDIVSKA AYTGKIGDGK IFVAELQRVI DATA SEQUENCE RIRTGEADEA AL 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 1.933 122.339 120.400 0.011 0.000 2.426 2 K HA 0.764 5.089 4.320 0.007 0.000 0.251 2 K C -1.571 175.039 176.600 0.018 0.000 0.941 2 K CA -0.912 55.384 56.287 0.016 0.000 0.808 2 K CB 3.306 35.817 32.500 0.017 0.000 1.265 2 K HN 0.680 nan 8.250 nan 0.000 0.432 3 L N 1.679 122.916 121.223 0.023 0.000 2.313 3 L HA 0.402 4.746 4.340 0.007 0.000 0.283 3 L C -1.247 175.648 176.870 0.042 0.000 1.013 3 L CA -0.629 54.227 54.840 0.026 0.000 0.816 3 L CB 1.731 43.802 42.059 0.020 0.000 1.236 3 L HN 0.322 nan 8.230 nan 0.000 0.419 4 V N 4.091 124.031 119.914 0.043 0.000 2.334 4 V HA 0.450 4.574 4.120 0.007 0.000 0.281 4 V C -0.001 176.137 176.094 0.073 0.000 1.016 4 V CA -0.436 61.900 62.300 0.060 0.000 0.832 4 V CB 1.426 33.273 31.823 0.041 0.000 0.999 4 V HN 0.814 nan 8.190 nan 0.000 0.439 5 T N 5.001 119.628 114.554 0.121 0.000 2.756 5 T HA 0.510 4.864 4.350 0.007 0.000 0.290 5 T C -0.241 174.580 174.700 0.201 0.000 0.985 5 T CA -0.248 61.933 62.100 0.135 0.000 0.955 5 T CB 1.220 70.152 68.868 0.106 0.000 0.930 5 T HN 0.360 nan 8.240 nan 0.000 0.451 6 V N 5.766 125.753 119.914 0.123 0.000 2.357 6 V HA 0.464 4.588 4.120 0.007 0.000 0.284 6 V C -0.007 176.140 176.094 0.088 0.000 1.018 6 V CA -0.830 61.526 62.300 0.094 0.000 0.841 6 V CB 1.189 33.034 31.823 0.037 0.000 0.991 6 V HN 0.813 nan 8.190 nan 0.000 0.437 7 I N 6.964 127.603 120.570 0.116 0.000 2.297 7 I HA 0.523 4.697 4.170 0.007 0.000 0.291 7 I C 0.002 176.131 176.117 0.020 0.000 1.033 7 I CA -0.077 61.277 61.300 0.090 0.000 1.253 7 I CB 0.748 38.847 38.000 0.166 0.000 1.396 7 I HN 0.655 nan 8.210 nan 0.000 0.476 8 I N 2.577 123.136 120.570 -0.019 0.000 3.322 8 I HA 0.568 4.743 4.170 0.007 0.000 0.313 8 I C -0.695 175.346 176.117 -0.126 0.000 1.129 8 I CA -1.351 59.900 61.300 -0.082 0.000 0.963 8 I CB 1.579 39.517 38.000 -0.104 0.000 1.273 8 I HN 0.252 nan 8.210 nan 0.000 0.473 9 K N 1.986 122.242 120.400 -0.241 0.000 2.298 9 K HA 0.282 4.606 4.320 0.007 0.000 0.280 9 K C -1.922 174.444 176.600 -0.390 0.000 1.032 9 K CA -1.137 54.949 56.287 -0.334 0.000 0.958 9 K CB 0.834 32.992 32.500 -0.571 0.000 0.978 9 K HN 0.369 nan 8.250 nan 0.000 0.472 10 P HA -0.202 nan 4.420 nan 0.000 0.216 10 P C 0.788 178.050 177.300 -0.064 0.000 1.153 10 P CA 1.279 64.335 63.100 -0.074 0.000 0.858 10 P CB -0.020 31.703 31.700 0.039 0.000 0.789 11 F N -0.857 119.101 119.950 0.013 0.000 2.451 11 F HA 0.071 4.602 4.527 0.007 0.000 0.299 11 F C 1.353 177.160 175.800 0.011 0.000 1.101 11 F CA 0.764 58.770 58.000 0.011 0.000 1.436 11 F CB -1.118 37.887 39.000 0.009 0.000 1.074 11 F HN -0.236 nan 8.300 nan 0.000 0.553 12 K N 1.176 121.321 120.400 -0.426 0.000 2.458 12 K HA 0.127 4.451 4.320 0.007 0.000 0.194 12 K C 1.851 178.398 176.600 -0.090 0.000 1.024 12 K CA -0.007 56.144 56.287 -0.225 0.000 1.108 12 K CB -0.065 32.219 32.500 -0.360 0.000 0.846 12 K HN 0.462 nan 8.250 nan 0.000 0.518 13 L N 1.055 122.243 121.223 -0.058 0.000 2.017 13 L HA -0.246 4.099 4.340 0.007 0.000 0.208 13 L C 1.677 178.549 176.870 0.004 0.000 1.073 13 L CA 1.709 56.536 54.840 -0.022 0.000 0.745 13 L CB -0.022 42.034 42.059 -0.006 0.000 0.894 13 L HN 0.179 nan 8.230 nan 0.000 0.432 14 E N -0.000 120.215 120.200 0.026 0.000 2.070 14 E HA -0.271 4.083 4.350 0.007 0.000 0.197 14 E C 1.787 178.406 176.600 0.031 0.000 1.004 14 E CA 1.827 58.248 56.400 0.035 0.000 0.805 14 E CB -0.089 29.642 29.700 0.052 0.000 0.744 14 E HN 0.459 nan 8.360 nan 0.000 0.451 15 D N -0.657 119.765 120.400 0.036 0.000 2.144 15 D HA -0.092 4.552 4.640 0.007 0.000 0.200 15 D C 1.870 178.183 176.300 0.021 0.000 0.978 15 D CA 0.629 54.650 54.000 0.035 0.000 0.833 15 D CB -0.016 40.813 40.800 0.049 0.000 0.961 15 D HN 0.027 nan 8.370 nan 0.000 0.470 16 V N 0.529 120.449 119.914 0.009 0.000 2.379 16 V HA -0.126 3.999 4.120 0.007 0.000 0.245 16 V C 2.522 178.620 176.094 0.008 0.000 1.044 16 V CA 1.099 63.401 62.300 0.004 0.000 1.036 16 V CB -0.267 31.551 31.823 -0.007 0.000 0.664 16 V HN 0.122 nan 8.190 nan 0.000 0.453 17 R N 0.012 120.517 120.500 0.009 0.000 2.080 17 R HA -0.206 4.139 4.340 0.007 0.000 0.236 17 R C 2.367 178.674 176.300 0.012 0.000 1.137 17 R CA 2.106 58.212 56.100 0.010 0.000 0.943 17 R CB -0.243 30.065 30.300 0.012 0.000 0.846 17 R HN 0.630 nan 8.270 nan 0.000 0.431 18 E N -0.280 119.929 120.200 0.015 0.000 2.051 18 E HA -0.159 4.195 4.350 0.007 0.000 0.192 18 E C 1.953 178.561 176.600 0.013 0.000 0.991 18 E CA 1.095 57.503 56.400 0.015 0.000 0.799 18 E CB -0.126 29.585 29.700 0.018 0.000 0.748 18 E HN 0.358 nan 8.360 nan 0.000 0.449 19 A N 0.950 123.778 122.820 0.013 0.000 1.978 19 A HA -0.177 4.147 4.320 0.007 0.000 0.220 19 A C 2.066 179.655 177.584 0.009 0.000 1.170 19 A CA 1.076 53.120 52.037 0.011 0.000 0.636 19 A CB -0.343 18.664 19.000 0.013 0.000 0.810 19 A HN 0.114 nan 8.150 nan 0.000 0.448 20 L N -0.453 120.776 121.223 0.009 0.000 2.156 20 L HA -0.019 4.326 4.340 0.007 0.000 0.208 20 L C 2.672 179.546 176.870 0.007 0.000 1.095 20 L CA 1.887 56.731 54.840 0.007 0.000 0.770 20 L CB -0.788 41.276 42.059 0.008 0.000 0.914 20 L HN 0.310 nan 8.230 nan 0.000 0.439 21 S N -1.231 114.474 115.700 0.008 0.000 2.383 21 S HA -0.132 4.342 4.470 0.007 0.000 0.227 21 S C 2.092 176.696 174.600 0.006 0.000 1.026 21 S CA 1.200 59.404 58.200 0.007 0.000 0.981 21 S CB -0.131 63.074 63.200 0.008 0.000 0.818 21 S HN 0.421 nan 8.310 nan 0.000 0.472 22 S N 1.823 117.527 115.700 0.007 0.000 2.407 22 S HA -0.130 4.344 4.470 0.007 0.000 0.235 22 S C 1.556 176.159 174.600 0.004 0.000 1.036 22 S CA 1.485 59.688 58.200 0.006 0.000 1.013 22 S CB -0.498 62.706 63.200 0.006 0.000 0.820 22 S HN 0.772 nan 8.310 nan 0.000 0.476 23 I N -2.772 117.801 120.570 0.004 0.000 3.941 23 I HA 0.528 4.702 4.170 0.007 0.000 0.335 23 I C 0.860 176.980 176.117 0.003 0.000 1.402 23 I CA 0.056 61.358 61.300 0.003 0.000 1.112 23 I CB -0.172 37.830 38.000 0.002 0.000 1.043 23 I HN 0.196 nan 8.210 nan 0.000 0.395 24 G N 2.603 111.405 108.800 0.004 0.000 2.212 24 G HA2 -0.221 3.743 3.960 0.007 0.000 0.255 24 G HA3 -0.221 3.743 3.960 0.007 0.000 0.255 24 G C -0.279 174.624 174.900 0.005 0.000 1.062 24 G CA 0.038 45.140 45.100 0.004 0.000 0.815 24 G HN 0.503 nan 8.290 nan 0.000 0.497 25 I N 0.276 120.849 120.570 0.005 0.000 2.464 25 I HA 0.270 4.444 4.170 0.007 0.000 0.277 25 I C 0.961 177.082 176.117 0.006 0.000 1.040 25 I CA -0.745 60.559 61.300 0.006 0.000 1.153 25 I CB 1.466 39.470 38.000 0.006 0.000 1.274 25 I HN 0.050 nan 8.210 nan 0.000 0.469 26 Q N 3.531 123.335 119.800 0.006 0.000 2.394 26 Q HA 0.199 4.543 4.340 0.007 0.000 0.218 26 Q C 1.082 177.086 176.000 0.006 0.000 0.907 26 Q CA 0.123 55.930 55.803 0.006 0.000 0.919 26 Q CB 0.903 29.644 28.738 0.006 0.000 1.051 26 Q HN 0.737 nan 8.270 nan 0.000 0.538 27 G N 2.054 110.858 108.800 0.006 0.000 2.355 27 G HA2 0.488 4.452 3.960 0.007 0.000 0.276 27 G HA3 0.488 4.452 3.960 0.007 0.000 0.276 27 G C -0.550 174.353 174.900 0.006 0.000 1.198 27 G CA -0.132 44.971 45.100 0.005 0.000 0.876 27 G HN 0.120 nan 8.290 nan 0.000 0.478 28 L N -0.565 120.662 121.223 0.006 0.000 2.653 28 L HA 0.741 5.085 4.340 0.007 0.000 0.257 28 L C -0.478 176.396 176.870 0.006 0.000 0.969 28 L CA -0.940 53.904 54.840 0.007 0.000 0.869 28 L CB 1.445 43.509 42.059 0.008 0.000 1.439 28 L HN 0.246 nan 8.230 nan 0.000 0.414 29 T N 1.245 115.802 114.554 0.006 0.000 2.797 29 T HA 0.803 5.157 4.350 0.007 0.000 0.279 29 T C -0.524 174.179 174.700 0.004 0.000 0.991 29 T CA -0.503 61.599 62.100 0.004 0.000 0.979 29 T CB 1.727 70.596 68.868 0.002 0.000 0.943 29 T HN 0.547 nan 8.240 nan 0.000 0.444 30 V N 3.156 123.072 119.914 0.003 0.000 2.715 30 V HA 0.766 4.890 4.120 0.007 0.000 0.310 30 V C -0.008 176.086 176.094 0.001 0.000 1.054 30 V CA -0.791 61.511 62.300 0.003 0.000 0.928 30 V CB 2.123 33.949 31.823 0.004 0.000 1.007 30 V HN 0.990 nan 8.190 nan 0.000 0.437 31 T N 2.167 116.722 114.554 0.000 0.000 2.912 31 T HA 0.410 4.765 4.350 0.007 0.000 0.299 31 T C -0.771 173.928 174.700 -0.002 0.000 1.052 31 T CA -0.704 61.394 62.100 -0.004 0.000 0.996 31 T CB 1.862 70.725 68.868 -0.008 0.000 1.070 31 T HN 0.701 nan 8.240 nan 0.000 0.465 32 E N 1.955 122.152 120.200 -0.004 0.000 2.152 32 E HA 0.473 4.827 4.350 0.007 0.000 0.285 32 E C 0.098 176.694 176.600 -0.008 0.000 1.043 32 E CA -0.562 55.837 56.400 -0.002 0.000 0.839 32 E CB 0.909 30.608 29.700 -0.001 0.000 1.069 32 E HN 0.487 nan 8.360 nan 0.000 0.399 33 V N 0.286 120.200 119.914 0.001 0.000 3.158 33 V HA 0.595 4.719 4.120 0.007 0.000 0.315 33 V C -0.665 175.437 176.094 0.014 0.000 1.148 33 V CA -1.132 61.166 62.300 -0.003 0.000 1.042 33 V CB 2.183 34.011 31.823 0.007 0.000 1.101 33 V HN 0.376 nan 8.190 nan 0.000 0.448 34 K N 0.781 121.186 120.400 0.008 0.000 2.324 34 K HA 0.748 5.073 4.320 0.007 0.000 0.253 34 K C -0.238 176.495 176.600 0.222 0.000 0.932 34 K CA -0.074 56.253 56.287 0.067 0.000 0.799 34 K CB 2.206 34.636 32.500 -0.116 0.000 1.154 34 K HN 1.199 nan 8.250 nan 0.000 0.425 35 G N 1.174 110.185 108.800 0.351 0.000 2.537 35 G HA2 0.791 4.755 3.960 0.007 0.000 0.308 35 G HA3 0.791 4.755 3.960 0.007 0.000 0.308 35 G C -1.735 173.430 174.900 0.442 0.000 1.237 35 G CA -0.440 44.885 45.100 0.375 0.000 0.968 35 G HN 0.374 nan 8.290 nan 0.000 0.481 36 F N -0.627 119.371 119.950 0.079 0.000 2.665 36 F HA 0.691 5.221 4.527 0.006 0.000 0.308 36 F C 0.347 176.114 175.800 -0.055 0.000 1.112 36 F CA 0.598 58.521 58.000 -0.127 0.000 0.972 36 F CB 1.986 40.720 39.000 -0.443 0.000 1.295 36 F HN 1.156 nan 8.300 nan 0.000 0.440 37 G N 3.854 112.295 108.800 -0.598 0.000 2.600 37 G HA2 0.099 4.063 3.960 0.007 0.000 0.103 37 G HA3 0.099 4.063 3.960 0.007 0.000 0.103 37 G C 0.052 174.688 174.900 -0.441 0.000 1.090 37 G CA -0.374 44.525 45.100 -0.334 0.000 1.090 37 G HN 0.580 nan 8.290 nan 0.000 0.500 38 R N 0.440 120.791 120.500 -0.249 0.000 2.096 38 R HA 0.025 4.370 4.340 0.007 0.000 0.235 38 R C 1.432 177.581 176.300 -0.252 0.000 1.127 38 R CA 0.975 56.949 56.100 -0.210 0.000 0.968 38 R CB -0.169 30.057 30.300 -0.124 0.000 0.861 38 R HN 0.495 nan 8.270 nan 0.000 0.440 39 Q N 1.040 120.687 119.800 -0.255 0.000 2.261 39 Q HA 0.075 4.419 4.340 0.007 0.000 0.252 39 Q C 0.088 175.854 176.000 -0.390 0.000 0.915 39 Q CA 0.151 55.811 55.803 -0.239 0.000 0.915 39 Q CB 1.163 29.806 28.738 -0.157 0.000 1.204 39 Q HN 0.058 nan 8.270 nan 0.000 0.421 40 K N 1.588 121.779 120.400 -0.349 0.000 2.424 40 K HA 0.267 4.591 4.320 0.007 0.000 0.198 40 K C -0.200 176.329 176.600 -0.118 0.000 1.190 40 K CA 0.463 56.510 56.287 -0.400 0.000 0.935 40 K CB 1.140 33.426 32.500 -0.356 0.000 1.087 40 K HN 0.897 nan 8.250 nan 0.000 0.524 41 G N 2.125 110.820 108.800 -0.175 0.000 3.209 41 G HA2 -0.174 3.790 3.960 0.007 0.000 0.686 41 G HA3 -0.174 3.790 3.960 0.007 0.000 0.686 41 G C -1.031 173.807 174.900 -0.104 0.000 1.065 41 G CA -0.787 44.231 45.100 -0.136 0.000 0.812 41 G HN 0.338 nan 8.290 nan 0.000 0.573 42 H N 0.499 119.605 119.070 0.059 0.000 2.913 42 H HA 0.440 5.001 4.556 0.007 0.000 0.365 42 H C 1.339 176.705 175.328 0.063 0.000 1.155 42 H CA 0.767 56.843 56.048 0.048 0.000 1.417 42 H CB 0.698 30.478 29.762 0.030 0.000 1.386 42 H HN 1.091 nan 8.280 nan 0.000 0.614 43 A N 1.917 124.853 122.820 0.195 0.000 2.445 43 A HA 0.141 4.465 4.320 0.007 0.000 0.242 43 A C -0.051 177.590 177.584 0.094 0.000 1.075 43 A CA -0.421 51.693 52.037 0.129 0.000 0.777 43 A CB 0.196 19.247 19.000 0.086 0.000 1.013 43 A HN 0.793 nan 8.150 nan 0.000 0.493 44 E N 0.478 120.735 120.200 0.095 0.000 2.212 44 E HA 0.522 4.876 4.350 0.007 0.000 0.268 44 E C -1.183 175.341 176.600 -0.126 0.000 0.902 44 E CA -0.610 55.777 56.400 -0.022 0.000 0.779 44 E CB 2.306 32.069 29.700 0.106 0.000 1.172 44 E HN 0.596 nan 8.360 nan 0.000 0.409 45 L N 3.140 124.136 121.223 -0.379 0.000 2.333 45 L HA 0.475 4.819 4.340 0.007 0.000 0.280 45 L C -1.802 174.743 176.870 -0.541 0.000 1.004 45 L CA -0.779 53.874 54.840 -0.312 0.000 0.820 45 L CB 0.629 42.580 42.059 -0.181 0.000 1.247 45 L HN 0.587 nan 8.230 nan 0.000 0.416 46 Y N 5.468 125.809 120.300 0.069 0.000 2.445 46 Y HA 0.496 5.050 4.550 0.006 0.000 0.332 46 Y C 0.578 176.501 175.900 0.038 0.000 1.037 46 Y CA -0.694 57.455 58.100 0.082 0.000 1.296 46 Y CB 1.268 39.827 38.460 0.166 0.000 1.099 46 Y HN 0.737 nan 8.280 nan 0.000 0.496 47 R N 0.811 121.388 120.500 0.129 0.000 3.904 47 R HA -0.307 4.037 4.340 0.007 0.000 0.374 47 R C 1.680 178.001 176.300 0.035 0.000 0.252 47 R CA 1.970 58.114 56.100 0.073 0.000 1.215 47 R CB -1.499 28.850 30.300 0.082 0.000 0.955 47 R HN 0.851 nan 8.270 nan 0.000 0.578 48 G N 0.107 108.925 108.800 0.029 0.000 2.603 48 G HA2 0.375 4.339 3.960 0.007 0.000 0.214 48 G HA3 0.375 4.339 3.960 0.007 0.000 0.214 48 G C 0.205 175.079 174.900 -0.043 0.000 1.140 48 G CA 0.487 45.584 45.100 -0.005 0.000 0.800 48 G HN 0.741 nan 8.290 nan 0.000 0.533 49 A N 0.331 123.128 122.820 -0.038 0.000 2.425 49 A HA 0.587 4.911 4.320 0.007 0.000 0.249 49 A C -0.222 177.205 177.584 -0.261 0.000 1.084 49 A CA -0.113 51.803 52.037 -0.203 0.000 0.781 49 A CB 0.589 19.466 19.000 -0.205 0.000 1.019 49 A HN 0.219 nan 8.150 nan 0.000 0.490 50 E N 1.297 121.247 120.200 -0.417 0.000 2.279 50 E HA 0.502 4.857 4.350 0.007 0.000 0.252 50 E C -2.100 174.308 176.600 -0.320 0.000 0.894 50 E CA -0.251 55.994 56.400 -0.258 0.000 0.785 50 E CB 0.532 30.150 29.700 -0.137 0.000 1.237 50 E HN 0.487 nan 8.360 nan 0.000 0.418 51 Y N 2.971 123.321 120.300 0.082 0.000 2.417 51 Y HA 0.279 4.832 4.550 0.005 0.000 0.336 51 Y C 1.083 177.025 175.900 0.070 0.000 0.961 51 Y CA -0.571 57.583 58.100 0.090 0.000 1.215 51 Y CB 1.917 40.466 38.460 0.148 0.000 1.120 51 Y HN 0.516 nan 8.280 nan 0.000 0.499 52 S N 1.153 116.956 115.700 0.172 0.000 2.446 52 S HA 0.042 4.517 4.470 0.007 0.000 0.225 52 S C 0.508 175.184 174.600 0.127 0.000 1.016 52 S CA 0.235 58.508 58.200 0.122 0.000 0.943 52 S CB 0.198 63.446 63.200 0.080 0.000 0.786 52 S HN 0.290 nan 8.310 nan 0.000 0.508 53 V N 3.886 123.864 119.914 0.107 0.000 2.328 53 V HA 0.439 4.563 4.120 0.007 0.000 0.278 53 V C -0.428 175.663 176.094 -0.006 0.000 1.021 53 V CA -0.654 61.652 62.300 0.010 0.000 0.838 53 V CB 0.919 32.651 31.823 -0.152 0.000 0.999 53 V HN 0.309 nan 8.190 nan 0.000 0.447 54 N N 3.275 122.001 118.700 0.043 0.000 2.321 54 N HA 0.591 5.335 4.740 0.007 0.000 0.290 54 N C -0.996 174.579 175.510 0.108 0.000 1.212 54 N CA -0.468 52.651 53.050 0.115 0.000 0.767 54 N CB 2.559 41.150 38.487 0.174 0.000 1.494 54 N HN 0.341 nan 8.380 nan 0.000 0.479 55 F N 0.351 120.373 119.950 0.120 0.000 2.410 55 F HA 0.526 5.057 4.527 0.007 0.000 0.324 55 F C 0.455 176.334 175.800 0.132 0.000 1.093 55 F CA -0.689 57.419 58.000 0.180 0.000 1.028 55 F CB 0.906 39.960 39.000 0.089 0.000 1.309 55 F HN 0.051 nan 8.300 nan 0.000 0.499 56 L N 1.839 123.249 121.223 0.311 0.000 2.342 56 L HA 0.506 4.850 4.340 0.007 0.000 0.271 56 L C -2.486 174.482 176.870 0.162 0.000 1.008 56 L CA -1.920 53.023 54.840 0.173 0.000 0.818 56 L CB 1.857 43.972 42.059 0.094 0.000 1.296 56 L HN 0.298 nan 8.230 nan 0.000 0.427 57 P HA 0.301 nan 4.420 nan 0.000 0.279 57 P C -1.303 176.035 177.300 0.064 0.000 1.239 57 P CA -0.468 62.683 63.100 0.085 0.000 0.789 57 P CB 0.852 32.597 31.700 0.075 0.000 0.933 58 K N 1.037 121.467 120.400 0.049 0.000 2.495 58 K HA 0.600 4.925 4.320 0.007 0.000 0.268 58 K C -1.237 175.371 176.600 0.013 0.000 1.008 58 K CA -0.985 55.316 56.287 0.024 0.000 0.882 58 K CB 2.138 34.662 32.500 0.041 0.000 1.443 58 K HN 0.083 nan 8.250 nan 0.000 0.447 59 V N 1.597 121.508 119.914 -0.005 0.000 2.495 59 V HA 0.338 4.463 4.120 0.007 0.000 0.298 59 V C -0.353 175.745 176.094 0.006 0.000 1.031 59 V CA -0.769 61.528 62.300 -0.004 0.000 0.871 59 V CB 1.770 33.581 31.823 -0.021 0.000 0.988 59 V HN 0.563 nan 8.190 nan 0.000 0.432 60 K N 6.065 126.473 120.400 0.013 0.000 2.307 60 K HA 0.621 4.945 4.320 0.007 0.000 0.263 60 K C -1.256 175.355 176.600 0.019 0.000 0.973 60 K CA -0.511 55.791 56.287 0.024 0.000 0.846 60 K CB 1.122 33.634 32.500 0.020 0.000 1.100 60 K HN 0.617 nan 8.250 nan 0.000 0.438 61 I N 3.384 123.971 120.570 0.027 0.000 2.377 61 I HA 0.231 4.405 4.170 0.007 0.000 0.293 61 I C -0.440 175.695 176.117 0.029 0.000 0.987 61 I CA -0.754 60.559 61.300 0.022 0.000 1.185 61 I CB 1.677 39.688 38.000 0.018 0.000 1.341 61 I HN 0.462 nan 8.210 nan 0.000 0.455 62 D N 6.092 126.503 120.400 0.019 0.000 2.408 62 D HA 0.369 5.013 4.640 0.007 0.000 0.243 62 D C -1.085 175.225 176.300 0.016 0.000 1.075 62 D CA -0.115 53.896 54.000 0.019 0.000 0.832 62 D CB 3.061 43.866 40.800 0.008 0.000 1.162 62 D HN 0.153 nan 8.370 nan 0.000 0.515 63 V N 1.750 121.676 119.914 0.020 0.000 2.488 63 V HA 0.559 4.684 4.120 0.007 0.000 0.293 63 V C -0.861 175.243 176.094 0.016 0.000 1.027 63 V CA -0.539 61.771 62.300 0.016 0.000 0.862 63 V CB 1.394 33.227 31.823 0.016 0.000 1.008 63 V HN 0.633 nan 8.190 nan 0.000 0.428 64 A N 8.154 130.981 122.820 0.012 0.000 2.362 64 A HA 0.802 5.126 4.320 0.007 0.000 0.276 64 A C -0.193 177.397 177.584 0.010 0.000 1.153 64 A CA -0.126 51.918 52.037 0.011 0.000 0.813 64 A CB 0.003 19.007 19.000 0.008 0.000 1.081 64 A HN 1.366 nan 8.150 nan 0.000 0.507 65 I N -0.999 119.578 120.570 0.011 0.000 3.322 65 I HA 0.887 5.061 4.170 0.007 0.000 0.313 65 I C 0.128 176.250 176.117 0.008 0.000 1.129 65 I CA -1.405 59.901 61.300 0.009 0.000 0.963 65 I CB 1.969 39.975 38.000 0.010 0.000 1.273 65 I HN 0.562 nan 8.210 nan 0.000 0.473 66 A N 1.328 124.152 122.820 0.007 0.000 2.327 66 A HA 0.336 4.660 4.320 0.007 0.000 0.283 66 A C 0.561 178.149 177.584 0.006 0.000 1.127 66 A CA -0.329 51.711 52.037 0.006 0.000 0.810 66 A CB 0.167 19.169 19.000 0.004 0.000 1.066 66 A HN 0.871 nan 8.150 nan 0.000 0.492 67 D N 1.301 121.704 120.400 0.006 0.000 2.192 67 D HA -0.250 4.395 4.640 0.007 0.000 0.189 67 D C 1.460 177.763 176.300 0.005 0.000 1.007 67 D CA 2.200 56.204 54.000 0.006 0.000 0.859 67 D CB -0.167 40.636 40.800 0.005 0.000 0.936 67 D HN 0.828 nan 8.370 nan 0.000 0.447 68 D N 0.679 121.081 120.400 0.003 0.000 2.178 68 D HA -0.185 4.459 4.640 0.007 0.000 0.202 68 D C 1.658 177.959 176.300 0.002 0.000 0.974 68 D CA 0.914 54.915 54.000 0.002 0.000 0.841 68 D CB -0.646 40.155 40.800 0.002 0.000 0.953 68 D HN 0.294 nan 8.370 nan 0.000 0.478 69 Q N -0.062 119.740 119.800 0.003 0.000 2.439 69 Q HA -0.030 4.314 4.340 0.007 0.000 0.211 69 Q C 2.262 178.264 176.000 0.003 0.000 0.978 69 Q CA -0.102 55.703 55.803 0.003 0.000 0.897 69 Q CB -0.018 28.722 28.738 0.004 0.000 0.956 69 Q HN 0.359 nan 8.270 nan 0.000 0.483 70 L N 1.329 122.554 121.223 0.004 0.000 1.978 70 L HA -0.295 4.049 4.340 0.007 0.000 0.218 70 L C 1.404 178.275 176.870 0.001 0.000 1.075 70 L CA 2.147 56.990 54.840 0.005 0.000 0.767 70 L CB -0.582 41.481 42.059 0.006 0.000 0.890 70 L HN 0.277 nan 8.230 nan 0.000 0.434 71 D N -0.523 119.877 120.400 -0.001 0.000 2.144 71 D HA -0.224 4.421 4.640 0.007 0.000 0.199 71 D C 2.100 178.396 176.300 -0.006 0.000 0.984 71 D CA 1.319 55.316 54.000 -0.005 0.000 0.834 71 D CB 0.014 40.811 40.800 -0.005 0.000 0.955 71 D HN 0.497 nan 8.370 nan 0.000 0.465 72 E N 0.260 120.458 120.200 -0.004 0.000 2.106 72 E HA -0.117 4.237 4.350 0.007 0.000 0.192 72 E C 2.038 178.635 176.600 -0.004 0.000 0.984 72 E CA 0.534 56.931 56.400 -0.005 0.000 0.806 72 E CB 0.252 29.950 29.700 -0.003 0.000 0.750 72 E HN -0.002 nan 8.360 nan 0.000 0.458 73 V N 1.091 121.004 119.914 -0.001 0.000 2.307 73 V HA -0.261 3.863 4.120 0.007 0.000 0.245 73 V C 2.336 178.428 176.094 -0.002 0.000 1.045 73 V CA 1.638 63.938 62.300 0.000 0.000 1.024 73 V CB -0.370 31.455 31.823 0.004 0.000 0.651 73 V HN 0.326 nan 8.190 nan 0.000 0.449 74 I N 0.633 121.200 120.570 -0.006 0.000 2.163 74 I HA -0.308 3.866 4.170 0.007 0.000 0.243 74 I C 2.364 178.473 176.117 -0.013 0.000 1.085 74 I CA 2.332 63.625 61.300 -0.012 0.000 1.347 74 I CB -0.448 37.542 38.000 -0.016 0.000 1.044 74 I HN 0.445 nan 8.210 nan 0.000 0.408 75 D N 1.060 121.451 120.400 -0.014 0.000 2.084 75 D HA -0.233 4.412 4.640 0.007 0.000 0.194 75 D C 2.147 178.438 176.300 -0.014 0.000 0.990 75 D CA 1.410 55.399 54.000 -0.018 0.000 0.826 75 D CB -0.091 40.697 40.800 -0.019 0.000 0.971 75 D HN 0.345 nan 8.370 nan 0.000 0.453 76 I N -0.543 120.022 120.570 -0.008 0.000 2.546 76 I HA -0.156 4.018 4.170 0.007 0.000 0.255 76 I C 1.846 177.965 176.117 0.003 0.000 1.163 76 I CA 0.526 61.825 61.300 -0.003 0.000 1.457 76 I CB 0.213 38.213 38.000 -0.001 0.000 1.092 76 I HN 0.013 nan 8.210 nan 0.000 0.434 77 V N -0.331 119.585 119.914 0.002 0.000 2.346 77 V HA -0.196 3.928 4.120 0.007 0.000 0.244 77 V C 2.453 178.555 176.094 0.013 0.000 1.037 77 V CA 1.863 64.166 62.300 0.005 0.000 1.029 77 V CB -0.306 31.518 31.823 0.001 0.000 0.663 77 V HN 0.372 nan 8.190 nan 0.000 0.454 78 S N -0.175 115.530 115.700 0.009 0.000 2.365 78 S HA -0.267 4.207 4.470 0.007 0.000 0.225 78 S C 1.991 176.627 174.600 0.061 0.000 1.039 78 S CA 1.747 59.964 58.200 0.028 0.000 1.033 78 S CB -0.306 62.897 63.200 0.005 0.000 0.887 78 S HN 0.544 nan 8.310 nan 0.000 0.447 79 K N 1.191 121.604 120.400 0.021 0.000 2.009 79 K HA -0.051 4.273 4.320 0.007 0.000 0.210 79 K C 2.432 179.075 176.600 0.072 0.000 1.049 79 K CA 1.358 57.656 56.287 0.018 0.000 0.929 79 K CB -0.394 32.097 32.500 -0.015 0.000 0.714 79 K HN 0.357 nan 8.250 nan 0.000 0.440 80 A N 0.960 123.810 122.820 0.050 0.000 2.015 80 A HA -0.024 4.301 4.320 0.007 0.000 0.219 80 A C 2.127 179.744 177.584 0.056 0.000 1.163 80 A CA 1.668 53.736 52.037 0.051 0.000 0.646 80 A CB -0.311 18.706 19.000 0.030 0.000 0.806 80 A HN 0.353 nan 8.150 nan 0.000 0.448 81 A N -2.137 120.715 122.820 0.053 0.000 2.195 81 A HA 0.300 4.624 4.320 0.007 0.000 0.210 81 A C 0.744 178.350 177.584 0.036 0.000 1.165 81 A CA -0.269 51.776 52.037 0.013 0.000 0.806 81 A CB -0.402 18.589 19.000 -0.015 0.000 0.847 81 A HN 0.501 nan 8.150 nan 0.000 0.482 82 Y N 1.562 121.851 120.300 -0.019 0.000 2.610 82 Y HA 0.210 4.765 4.550 0.007 0.000 0.332 82 Y C 1.541 177.452 175.900 0.019 0.000 1.201 82 Y CA 1.290 59.386 58.100 -0.007 0.000 1.465 82 Y CB 0.905 39.363 38.460 -0.004 0.000 1.283 82 Y HN 0.193 nan 8.280 nan 0.000 0.563 83 T N 0.094 114.214 114.554 -0.724 0.000 3.029 83 T HA 0.316 4.670 4.350 0.007 0.000 0.256 83 T C 1.245 175.516 174.700 -0.714 0.000 0.914 83 T CA 0.432 62.252 62.100 -0.465 0.000 0.880 83 T CB -0.084 68.708 68.868 -0.128 0.000 1.246 83 T HN 1.314 nan 8.240 nan 0.000 0.523 84 G N 1.840 109.958 108.800 -1.137 0.000 2.268 84 G HA2 -0.229 3.735 3.960 0.007 0.000 0.240 84 G HA3 -0.229 3.735 3.960 0.007 0.000 0.240 84 G C -0.032 174.723 174.900 -0.242 0.000 1.010 84 G CA 0.208 44.947 45.100 -0.602 0.000 0.618 84 G HN 0.769 nan 8.290 nan 0.000 0.516 85 K N 1.356 121.633 120.400 -0.204 0.000 2.118 85 K HA 0.650 4.975 4.320 0.007 0.000 0.264 85 K C 1.292 177.832 176.600 -0.100 0.000 1.000 85 K CA -0.321 55.904 56.287 -0.104 0.000 0.929 85 K CB 1.163 33.627 32.500 -0.059 0.000 1.021 85 K HN 0.629 nan 8.250 nan 0.000 0.463 86 I N -1.536 118.990 120.570 -0.073 0.000 2.892 86 I HA 0.203 4.377 4.170 0.007 0.000 0.287 86 I C 0.979 177.051 176.117 -0.074 0.000 1.205 86 I CA 0.378 61.634 61.300 -0.074 0.000 1.409 86 I CB 0.049 38.004 38.000 -0.074 0.000 1.367 86 I HN 0.799 nan 8.210 nan 0.000 0.597 87 G N 2.966 111.721 108.800 -0.076 0.000 2.176 87 G HA2 -0.253 3.711 3.960 0.007 0.000 0.253 87 G HA3 -0.253 3.711 3.960 0.007 0.000 0.253 87 G C 0.475 175.331 174.900 -0.072 0.000 0.979 87 G CA 0.368 45.427 45.100 -0.068 0.000 0.641 87 G HN 0.796 nan 8.290 nan 0.000 0.530 88 D N 0.714 121.060 120.400 -0.089 0.000 2.190 88 D HA 0.292 4.937 4.640 0.007 0.000 0.200 88 D C 1.918 178.166 176.300 -0.086 0.000 0.992 88 D CA 2.810 56.746 54.000 -0.108 0.000 0.854 88 D CB -0.207 40.520 40.800 -0.123 0.000 0.936 88 D HN 1.769 nan 8.370 nan 0.000 0.462 89 G N -0.479 108.282 108.800 -0.065 0.000 2.447 89 G HA2 -0.073 3.892 3.960 0.007 0.000 0.220 89 G HA3 -0.073 3.892 3.960 0.007 0.000 0.220 89 G C -1.169 173.683 174.900 -0.080 0.000 1.261 89 G CA -0.220 44.850 45.100 -0.050 0.000 1.000 89 G HN 0.290 nan 8.290 nan 0.000 0.515 90 K N -1.185 119.150 120.400 -0.107 0.000 2.556 90 K HA 0.744 5.068 4.320 0.007 0.000 0.274 90 K C -1.247 175.178 176.600 -0.292 0.000 0.966 90 K CA -1.058 55.072 56.287 -0.261 0.000 0.865 90 K CB 2.303 34.520 32.500 -0.472 0.000 1.444 90 K HN 0.615 nan 8.250 nan 0.000 0.433 91 I N 1.654 122.014 120.570 -0.350 0.000 2.378 91 I HA 0.393 4.567 4.170 0.007 0.000 0.291 91 I C -1.004 174.912 176.117 -0.335 0.000 0.992 91 I CA -0.826 60.348 61.300 -0.210 0.000 1.154 91 I CB 0.764 38.705 38.000 -0.099 0.000 1.315 91 I HN 0.406 nan 8.210 nan 0.000 0.448 92 F N 5.090 125.041 119.950 0.002 0.000 2.492 92 F HA 0.688 5.219 4.527 0.006 0.000 0.327 92 F C -0.129 175.673 175.800 0.002 0.000 1.079 92 F CA -0.920 57.082 58.000 0.003 0.000 0.967 92 F CB 1.956 40.959 39.000 0.004 0.000 1.169 92 F HN -0.025 nan 8.300 nan 0.000 0.472 93 V N 1.715 121.746 119.914 0.195 0.000 2.638 93 V HA 0.877 5.002 4.120 0.007 0.000 0.306 93 V C -0.674 175.472 176.094 0.087 0.000 1.052 93 V CA -0.845 61.519 62.300 0.107 0.000 0.885 93 V CB 1.387 33.246 31.823 0.060 0.000 0.999 93 V HN 0.953 nan 8.190 nan 0.000 0.424 94 A N 2.851 125.708 122.820 0.061 0.000 2.498 94 A HA 0.837 5.162 4.320 0.007 0.000 0.298 94 A C -0.722 176.878 177.584 0.026 0.000 1.075 94 A CA -0.663 51.397 52.037 0.039 0.000 0.714 94 A CB 1.657 20.673 19.000 0.028 0.000 1.299 94 A HN 0.669 nan 8.150 nan 0.000 0.407 95 E N 0.899 121.111 120.200 0.019 0.000 2.313 95 E HA 0.384 4.738 4.350 0.007 0.000 0.276 95 E C -1.077 175.529 176.600 0.010 0.000 1.031 95 E CA -0.007 56.402 56.400 0.014 0.000 0.857 95 E CB 1.116 30.823 29.700 0.012 0.000 1.040 95 E HN 0.522 nan 8.360 nan 0.000 0.408 96 L N 3.500 124.728 121.223 0.009 0.000 2.307 96 L HA 0.205 4.549 4.340 0.007 0.000 0.284 96 L C 1.668 178.540 176.870 0.004 0.000 1.023 96 L CA -0.394 54.450 54.840 0.006 0.000 0.810 96 L CB 1.432 43.495 42.059 0.006 0.000 1.231 96 L HN 0.401 nan 8.230 nan 0.000 0.423 97 Q N 2.138 121.939 119.800 0.003 0.000 2.187 97 Q HA 0.084 4.428 4.340 0.007 0.000 0.199 97 Q C 0.370 176.371 176.000 0.002 0.000 0.957 97 Q CA 0.957 56.761 55.803 0.002 0.000 0.857 97 Q CB 0.580 29.318 28.738 0.001 0.000 0.929 97 Q HN 0.490 nan 8.270 nan 0.000 0.453 98 R N -0.949 119.552 120.500 0.002 0.000 2.687 98 R HA 0.400 4.745 4.340 0.007 0.000 0.265 98 R C -2.070 174.231 176.300 0.001 0.000 1.048 98 R CA -0.324 55.777 56.100 0.001 0.000 0.884 98 R CB 2.053 32.353 30.300 0.001 0.000 1.258 98 R HN -0.138 nan 8.270 nan 0.000 0.469 99 V N 4.209 124.124 119.914 0.001 0.000 2.525 99 V HA 0.551 4.675 4.120 0.007 0.000 0.299 99 V C -0.629 175.466 176.094 0.001 0.000 1.034 99 V CA -0.577 61.724 62.300 0.001 0.000 0.863 99 V CB 1.894 33.718 31.823 0.002 0.000 0.999 99 V HN 0.542 nan 8.190 nan 0.000 0.423 100 I N 4.189 124.759 120.570 0.000 0.000 2.466 100 I HA 0.542 4.717 4.170 0.007 0.000 0.289 100 I C -0.010 176.107 176.117 -0.000 0.000 1.026 100 I CA -0.713 60.587 61.300 0.000 0.000 1.078 100 I CB 2.111 40.111 38.000 -0.000 0.000 1.249 100 I HN 0.567 nan 8.210 nan 0.000 0.429 101 R N 5.836 126.336 120.500 0.000 0.000 2.248 101 R HA 0.375 4.719 4.340 0.007 0.000 0.328 101 R C 0.560 176.859 176.300 -0.000 0.000 1.067 101 R CA -0.085 56.015 56.100 0.000 0.000 0.924 101 R CB 0.597 30.897 30.300 0.001 0.000 1.013 101 R HN 0.687 nan 8.270 nan 0.000 0.454 102 I N 3.764 124.334 120.570 -0.001 0.000 2.226 102 I HA -0.298 3.877 4.170 0.007 0.000 0.245 102 I C 2.460 178.576 176.117 -0.001 0.000 1.100 102 I CA 1.446 62.746 61.300 -0.001 0.000 1.374 102 I CB -0.283 37.716 38.000 -0.001 0.000 1.057 102 I HN 0.712 nan 8.210 nan 0.000 0.413 103 R N 0.909 121.408 120.500 -0.000 0.000 2.091 103 R HA -0.192 4.152 4.340 0.007 0.000 0.238 103 R C 2.054 178.354 176.300 -0.000 0.000 1.136 103 R CA 2.345 58.445 56.100 -0.000 0.000 0.959 103 R CB -0.243 30.057 30.300 0.000 0.000 0.856 103 R HN 0.510 nan 8.270 nan 0.000 0.437 104 T N -5.232 109.322 114.554 0.000 0.000 2.978 104 T HA 0.302 4.656 4.350 0.007 0.000 0.248 104 T C 1.302 176.002 174.700 0.000 0.000 1.018 104 T CA 0.343 62.443 62.100 0.000 0.000 1.026 104 T CB 0.896 69.764 68.868 0.000 0.000 1.032 104 T HN 0.403 nan 8.240 nan 0.000 0.485 105 G N 1.665 110.465 108.800 -0.000 0.000 2.141 105 G HA2 -0.208 3.756 3.960 0.007 0.000 0.231 105 G HA3 -0.208 3.756 3.960 0.007 0.000 0.231 105 G C -0.262 174.638 174.900 0.000 0.000 0.984 105 G CA -0.041 45.059 45.100 -0.000 0.000 0.660 105 G HN 0.660 nan 8.290 nan 0.000 0.525 106 E N 0.303 120.504 120.200 0.000 0.000 2.398 106 E HA 0.538 4.892 4.350 0.007 0.000 0.263 106 E C 0.633 177.233 176.600 0.001 0.000 1.046 106 E CA 0.379 56.780 56.400 0.001 0.000 0.908 106 E CB 0.985 30.685 29.700 0.001 0.000 0.963 106 E HN 0.707 nan 8.360 nan 0.000 0.431 107 A N 2.827 125.647 122.820 0.001 0.000 2.330 107 A HA 0.445 4.769 4.320 0.007 0.000 0.329 107 A C -0.197 177.388 177.584 0.001 0.000 1.135 107 A CA -0.438 51.600 52.037 0.001 0.000 0.817 107 A CB 0.715 19.716 19.000 0.001 0.000 1.269 107 A HN 0.806 nan 8.150 nan 0.000 0.469 108 D N -0.097 120.304 120.400 0.002 0.000 3.584 108 D HA -0.309 4.336 4.640 0.007 0.000 0.153 108 D C 0.954 177.256 176.300 0.003 0.000 0.949 108 D CA 2.375 56.377 54.000 0.002 0.000 1.011 108 D CB -0.587 40.214 40.800 0.002 0.000 0.476 108 D HN 0.728 nan 8.370 nan 0.000 0.460 109 E N -0.048 120.153 120.200 0.003 0.000 2.136 109 E HA -0.211 4.144 4.350 0.007 0.000 0.202 109 E C 1.969 178.571 176.600 0.002 0.000 1.019 109 E CA 2.006 58.407 56.400 0.003 0.000 0.819 109 E CB -0.359 29.343 29.700 0.003 0.000 0.739 109 E HN 0.435 nan 8.360 nan 0.000 0.458 110 A N 0.418 123.239 122.820 0.002 0.000 1.969 110 A HA 0.028 4.352 4.320 0.007 0.000 0.218 110 A C 2.305 179.890 177.584 0.002 0.000 1.169 110 A CA 1.519 53.557 52.037 0.002 0.000 0.635 110 A CB -0.569 18.432 19.000 0.001 0.000 0.810 110 A HN 0.288 nan 8.150 nan 0.000 0.445 111 A N -0.219 122.602 122.820 0.002 0.000 1.969 111 A HA 0.219 4.544 4.320 0.007 0.000 0.218 111 A C 1.297 178.883 177.584 0.002 0.000 1.169 111 A CA 0.466 52.505 52.037 0.002 0.000 0.635 111 A CB -0.511 18.490 19.000 0.002 0.000 0.810 111 A HN 0.477 nan 8.150 nan 0.000 0.445 112 L N 0.000 121.225 121.223 0.003 0.000 2.949 112 L HA 0.000 4.344 4.340 0.007 0.000 0.249 112 L CA 0.000 54.842 54.840 0.003 0.000 0.813 112 L CB 0.000 42.061 42.059 0.004 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502