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 3i96_1_C DATA FIRST_RESID 5 DATA SEQUENCE RIIQEFVPGK QVTLAHLIAH PGEELAKKIG VPDAGAIGIM TLTPGETAMI DATA SEQUENCE AGDLALKAAD VHIGFLDRFS GALVIYGSVG AVEEALSQTV SGLGRLLNYT DATA SEQUENCE LCEMTKSLE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.303 176.300 0.005 0.000 0.893 5 R CA 0.000 56.103 56.100 0.005 0.000 0.921 5 R CB 0.000 30.303 30.300 0.005 0.000 0.687 6 I N -0.771 119.803 120.570 0.007 0.000 2.693 6 I HA 0.626 4.799 4.170 0.006 0.000 0.303 6 I C -0.487 175.636 176.117 0.010 0.000 1.025 6 I CA -1.094 60.210 61.300 0.007 0.000 1.086 6 I CB 1.879 39.884 38.000 0.007 0.000 1.268 6 I HN 0.445 nan 8.210 nan 0.000 0.440 7 I N 3.629 124.204 120.570 0.008 0.000 2.321 7 I HA 0.267 4.440 4.170 0.006 0.000 0.291 7 I C -0.130 175.995 176.117 0.012 0.000 0.998 7 I CA -0.308 60.998 61.300 0.010 0.000 1.227 7 I CB 1.368 39.368 38.000 0.000 0.000 1.368 7 I HN 0.604 nan 8.210 nan 0.000 0.466 8 Q N 6.145 125.964 119.800 0.032 0.000 2.274 8 Q HA 0.265 4.608 4.340 0.006 0.000 0.256 8 Q C -0.791 175.230 176.000 0.035 0.000 0.927 8 Q CA -0.392 55.437 55.803 0.043 0.000 0.939 8 Q CB 1.373 30.154 28.738 0.071 0.000 1.201 8 Q HN 0.504 nan 8.270 nan 0.000 0.426 9 E N 3.364 123.558 120.200 -0.010 0.000 2.046 9 E HA 0.142 4.495 4.350 0.006 0.000 0.279 9 E C -0.877 175.688 176.600 -0.058 0.000 0.989 9 E CA -0.429 55.909 56.400 -0.103 0.000 0.798 9 E CB 0.352 29.986 29.700 -0.110 0.000 1.086 9 E HN 0.360 nan 8.360 nan 0.000 0.399 10 F N 2.046 121.991 119.950 -0.008 0.000 2.427 10 F HA 0.459 4.989 4.527 0.004 0.000 0.352 10 F C -0.100 175.694 175.800 -0.010 0.000 1.100 10 F CA -1.110 56.884 58.000 -0.009 0.000 1.191 10 F CB 0.402 39.397 39.000 -0.008 0.000 1.128 10 F HN 0.057 nan 8.300 nan 0.000 0.533 11 V N 1.030 121.064 119.914 0.200 0.000 3.007 11 V HA 0.747 4.870 4.120 0.006 0.000 0.311 11 V C -2.602 173.558 176.094 0.109 0.000 1.120 11 V CA -1.997 60.377 62.300 0.123 0.000 0.980 11 V CB 1.385 33.228 31.823 0.033 0.000 1.033 11 V HN 0.846 nan 8.190 nan 0.000 0.429 12 P HA 0.462 nan 4.420 nan 0.000 0.279 12 P C 0.219 177.511 177.300 -0.013 0.000 1.239 12 P CA 0.362 63.482 63.100 0.034 0.000 0.789 12 P CB 1.155 32.873 31.700 0.029 0.000 0.933 13 G N 1.962 110.743 108.800 -0.031 0.000 2.562 13 G HA2 0.388 4.352 3.960 0.006 0.000 0.275 13 G HA3 0.388 4.352 3.960 0.006 0.000 0.275 13 G C -0.777 174.031 174.900 -0.152 0.000 1.196 13 G CA -0.718 44.337 45.100 -0.076 0.000 0.908 13 G HN 0.444 nan 8.290 nan 0.000 0.524 14 K N 0.492 120.727 120.400 -0.276 0.000 2.339 14 K HA 0.380 4.703 4.320 0.006 0.000 0.264 14 K C -0.545 175.829 176.600 -0.375 0.000 0.986 14 K CA -0.325 55.589 56.287 -0.622 0.000 0.866 14 K CB 1.842 33.650 32.500 -1.153 0.000 1.103 14 K HN 0.560 nan 8.250 nan 0.000 0.441 15 Q N 2.350 122.107 119.800 -0.072 0.000 2.309 15 Q HA 0.310 4.653 4.340 0.006 0.000 0.273 15 Q C -1.618 174.560 176.000 0.298 0.000 1.040 15 Q CA -0.771 55.120 55.803 0.147 0.000 0.834 15 Q CB 2.230 31.003 28.738 0.059 0.000 1.345 15 Q HN 0.351 nan 8.270 nan 0.000 0.414 16 V N 3.170 123.237 119.914 0.255 0.000 2.383 16 V HA 0.261 4.384 4.120 0.006 0.000 0.275 16 V C 0.936 177.087 176.094 0.096 0.000 1.036 16 V CA 0.249 62.638 62.300 0.148 0.000 0.889 16 V CB 1.058 32.931 31.823 0.083 0.000 0.985 16 V HN 1.039 nan 8.190 nan 0.000 0.459 17 T N 1.874 116.475 114.554 0.078 0.000 2.990 17 T HA 0.380 4.733 4.350 0.006 0.000 0.250 17 T C -0.062 174.664 174.700 0.044 0.000 1.041 17 T CA 0.046 62.179 62.100 0.056 0.000 1.010 17 T CB 0.334 69.232 68.868 0.049 0.000 1.003 17 T HN 0.300 nan 8.240 nan 0.000 0.499 18 L N 0.825 122.077 121.223 0.048 0.000 2.482 18 L HA 0.779 5.122 4.340 0.006 0.000 0.263 18 L C -1.925 174.983 176.870 0.063 0.000 0.957 18 L CA -0.943 53.927 54.840 0.050 0.000 0.836 18 L CB 2.083 44.164 42.059 0.037 0.000 1.324 18 L HN 0.162 nan 8.230 nan 0.000 0.406 19 A N 2.944 125.813 122.820 0.081 0.000 2.768 19 A HA 0.592 4.916 4.320 0.006 0.000 0.299 19 A C -1.795 175.855 177.584 0.110 0.000 1.171 19 A CA -0.276 51.805 52.037 0.074 0.000 0.759 19 A CB 0.012 19.035 19.000 0.038 0.000 1.267 19 A HN 0.818 nan 8.150 nan 0.000 0.421 20 H N 1.531 120.606 119.070 0.008 0.000 2.529 20 H HA 0.675 5.234 4.556 0.005 0.000 0.348 20 H C -1.253 174.080 175.328 0.008 0.000 1.079 20 H CA -0.678 55.375 56.048 0.008 0.000 1.198 20 H CB 1.485 31.253 29.762 0.009 0.000 1.521 20 H HN 0.619 nan 8.280 nan 0.000 0.514 21 L N 6.516 127.418 121.223 -0.535 0.000 2.272 21 L HA 0.468 4.811 4.340 0.006 0.000 0.289 21 L C -1.274 175.323 176.870 -0.455 0.000 1.032 21 L CA -0.199 54.429 54.840 -0.354 0.000 0.810 21 L CB 0.403 42.333 42.059 -0.215 0.000 1.205 21 L HN 0.678 nan 8.230 nan 0.000 0.422 22 I N 6.111 126.555 120.570 -0.210 0.000 2.306 22 I HA 0.438 4.611 4.170 0.006 0.000 0.288 22 I C 0.361 176.435 176.117 -0.072 0.000 1.036 22 I CA -0.479 60.766 61.300 -0.092 0.000 1.221 22 I CB 1.264 39.280 38.000 0.026 0.000 1.385 22 I HN 0.788 nan 8.210 nan 0.000 0.472 23 A N 5.947 128.730 122.820 -0.061 0.000 2.362 23 A HA 0.293 4.616 4.320 0.006 0.000 0.276 23 A C 0.435 178.026 177.584 0.012 0.000 1.153 23 A CA -0.124 51.875 52.037 -0.063 0.000 0.813 23 A CB -0.149 18.855 19.000 0.007 0.000 1.081 23 A HN 0.838 nan 8.150 nan 0.000 0.507 24 H N 0.962 120.037 119.070 0.008 0.000 2.604 24 H HA -0.111 4.448 4.556 0.006 0.000 0.324 24 H C -1.750 173.586 175.328 0.013 0.000 1.068 24 H CA 0.804 56.859 56.048 0.012 0.000 1.091 24 H CB -1.115 28.652 29.762 0.009 0.000 1.611 24 H HN 0.590 nan 8.280 nan 0.000 0.387 25 P HA -0.075 nan 4.420 nan 0.000 0.216 25 P C 1.124 178.457 177.300 0.055 0.000 1.153 25 P CA 1.986 65.115 63.100 0.048 0.000 0.858 25 P CB 0.421 32.136 31.700 0.024 0.000 0.789 26 G N -0.750 108.087 108.800 0.062 0.000 2.707 26 G HA2 -0.230 3.733 3.960 0.006 0.000 0.686 26 G HA3 -0.230 3.733 3.960 0.006 0.000 0.686 26 G C 0.586 175.499 174.900 0.023 0.000 1.315 26 G CA 0.016 45.145 45.100 0.049 0.000 0.832 26 G HN 0.269 nan 8.290 nan 0.000 0.573 27 E N -0.309 119.901 120.200 0.016 0.000 2.058 27 E HA -0.185 4.168 4.350 0.006 0.000 0.194 27 E C 2.112 178.711 176.600 -0.003 0.000 0.997 27 E CA 1.831 58.232 56.400 0.002 0.000 0.801 27 E CB -0.073 29.628 29.700 0.002 0.000 0.746 27 E HN 0.529 nan 8.360 nan 0.000 0.450 28 E N 0.499 120.700 120.200 0.002 0.000 2.047 28 E HA -0.176 4.178 4.350 0.006 0.000 0.191 28 E C 2.190 178.789 176.600 -0.002 0.000 0.987 28 E CA 0.622 57.021 56.400 -0.001 0.000 0.799 28 E CB -0.411 29.290 29.700 0.002 0.000 0.752 28 E HN 0.274 nan 8.360 nan 0.000 0.449 29 L N 1.028 122.254 121.223 0.004 0.000 2.056 29 L HA -0.009 4.335 4.340 0.006 0.000 0.207 29 L C 2.198 179.066 176.870 -0.003 0.000 1.078 29 L CA 1.849 56.692 54.840 0.005 0.000 0.749 29 L CB -0.839 41.230 42.059 0.017 0.000 0.901 29 L HN 0.037 nan 8.230 nan 0.000 0.433 30 A N -0.354 122.460 122.820 -0.010 0.000 1.883 30 A HA -0.304 4.019 4.320 0.006 0.000 0.217 30 A C 2.464 180.024 177.584 -0.040 0.000 1.186 30 A CA 2.147 54.165 52.037 -0.032 0.000 0.624 30 A CB -0.679 18.293 19.000 -0.047 0.000 0.822 30 A HN 0.518 nan 8.150 nan 0.000 0.444 31 K N -0.753 119.629 120.400 -0.030 0.000 2.057 31 K HA -0.192 4.131 4.320 0.006 0.000 0.207 31 K C 2.151 178.738 176.600 -0.021 0.000 1.049 31 K CA 1.531 57.801 56.287 -0.029 0.000 0.931 31 K CB -0.105 32.383 32.500 -0.021 0.000 0.714 31 K HN 0.184 nan 8.250 nan 0.000 0.440 32 K N 1.142 121.532 120.400 -0.016 0.000 2.057 32 K HA -0.087 4.236 4.320 0.006 0.000 0.207 32 K C 1.984 178.573 176.600 -0.017 0.000 1.049 32 K CA 1.409 57.687 56.287 -0.014 0.000 0.931 32 K CB -0.249 32.245 32.500 -0.011 0.000 0.714 32 K HN 0.289 nan 8.250 nan 0.000 0.440 33 I N -0.573 119.988 120.570 -0.016 0.000 2.546 33 I HA -0.118 4.056 4.170 0.006 0.000 0.255 33 I C 1.034 177.145 176.117 -0.009 0.000 1.163 33 I CA 0.973 62.265 61.300 -0.014 0.000 1.457 33 I CB -0.072 37.928 38.000 -0.000 0.000 1.092 33 I HN 0.385 nan 8.210 nan 0.000 0.434 34 G N 1.673 110.462 108.800 -0.017 0.000 2.215 34 G HA2 -0.131 3.833 3.960 0.006 0.000 0.198 34 G HA3 -0.131 3.833 3.960 0.006 0.000 0.198 34 G C -0.031 174.846 174.900 -0.039 0.000 1.047 34 G CA 0.034 45.126 45.100 -0.013 0.000 0.747 34 G HN 0.362 nan 8.290 nan 0.000 0.495 35 V N -3.994 115.858 119.914 -0.104 0.000 3.141 35 V HA 0.982 5.105 4.120 0.006 0.000 0.312 35 V C -2.277 173.621 176.094 -0.328 0.000 1.157 35 V CA -2.659 59.483 62.300 -0.264 0.000 1.041 35 V CB 1.606 33.251 31.823 -0.296 0.000 1.071 35 V HN 0.065 nan 8.190 nan 0.000 0.441 36 P HA 0.178 nan 4.420 nan 0.000 0.271 36 P C -0.779 176.384 177.300 -0.228 0.000 1.233 36 P CA 0.113 63.007 63.100 -0.344 0.000 0.789 36 P CB 0.210 31.683 31.700 -0.380 0.000 0.951 37 D N 0.569 120.903 120.400 -0.110 0.000 2.600 37 D HA 0.264 4.908 4.640 0.006 0.000 0.226 37 D C -0.191 176.104 176.300 -0.010 0.000 1.119 37 D CA -0.005 53.968 54.000 -0.045 0.000 1.051 37 D CB -0.825 39.963 40.800 -0.020 0.000 1.106 37 D HN 0.274 nan 8.370 nan 0.000 0.491 38 A N 0.942 123.756 122.820 -0.011 0.000 2.242 38 A HA 0.604 4.927 4.320 0.006 0.000 0.304 38 A C 1.636 179.223 177.584 0.006 0.000 1.100 38 A CA -0.086 51.981 52.037 0.050 0.000 0.860 38 A CB 0.662 19.759 19.000 0.162 0.000 1.168 38 A HN 0.407 nan 8.150 nan 0.000 0.503 39 G N -0.924 107.861 108.800 -0.025 0.000 2.432 39 G HA2 0.372 4.335 3.960 0.006 0.000 0.219 39 G HA3 0.372 4.335 3.960 0.006 0.000 0.219 39 G C 0.523 175.202 174.900 -0.367 0.000 1.135 39 G CA 1.552 46.514 45.100 -0.231 0.000 0.767 39 G HN 1.762 nan 8.290 nan 0.000 0.550 40 A N -1.227 121.508 122.820 -0.141 0.000 2.604 40 A HA 0.697 5.020 4.320 0.006 0.000 0.295 40 A C -1.527 176.062 177.584 0.008 0.000 1.067 40 A CA -0.640 51.334 52.037 -0.105 0.000 0.683 40 A CB 1.028 19.958 19.000 -0.116 0.000 1.281 40 A HN 0.117 nan 8.150 nan 0.000 0.407 41 I N 0.916 121.493 120.570 0.012 0.000 2.509 41 I HA 0.613 4.786 4.170 0.006 0.000 0.293 41 I C 0.574 176.711 176.117 0.033 0.000 1.020 41 I CA -0.634 60.705 61.300 0.066 0.000 1.088 41 I CB 2.466 40.508 38.000 0.070 0.000 1.267 41 I HN 0.799 nan 8.210 nan 0.000 0.430 42 G N 6.566 115.397 108.800 0.051 0.000 2.470 42 G HA2 0.775 4.738 3.960 0.006 0.000 0.320 42 G HA3 0.775 4.738 3.960 0.006 0.000 0.320 42 G C -0.979 173.964 174.900 0.070 0.000 1.245 42 G CA -0.384 44.735 45.100 0.032 0.000 0.935 42 G HN 0.452 nan 8.290 nan 0.000 0.476 43 I N 2.167 122.790 120.570 0.089 0.000 2.436 43 I HA 0.444 4.617 4.170 0.006 0.000 0.289 43 I C -0.250 175.921 176.117 0.091 0.000 1.010 43 I CA -0.564 60.796 61.300 0.100 0.000 1.098 43 I CB 2.209 40.277 38.000 0.113 0.000 1.266 43 I HN 0.319 nan 8.210 nan 0.000 0.434 44 M N 6.121 125.766 119.600 0.075 0.000 2.464 44 M HA 0.569 5.053 4.480 0.006 0.000 0.308 44 M C -0.968 175.371 176.300 0.066 0.000 1.127 44 M CA -0.246 55.090 55.300 0.061 0.000 0.913 44 M CB 2.402 35.024 32.600 0.038 0.000 1.689 44 M HN 0.674 nan 8.290 nan 0.000 0.445 45 T N 3.521 118.111 114.554 0.059 0.000 2.876 45 T HA 0.799 5.152 4.350 0.006 0.000 0.289 45 T C -0.775 173.970 174.700 0.075 0.000 1.014 45 T CA -0.831 61.309 62.100 0.066 0.000 0.986 45 T CB 1.509 70.409 68.868 0.052 0.000 1.021 45 T HN 0.862 nan 8.240 nan 0.000 0.458 46 L N -0.447 120.833 121.223 0.095 0.000 2.568 46 L HA 0.969 5.313 4.340 0.006 0.000 0.257 46 L C -1.018 175.944 176.870 0.153 0.000 1.024 46 L CA -1.143 53.780 54.840 0.138 0.000 0.854 46 L CB 2.060 44.206 42.059 0.145 0.000 1.460 46 L HN 0.930 nan 8.230 nan 0.000 0.409 47 T N -1.906 112.756 114.554 0.181 0.000 2.909 47 T HA 0.706 5.059 4.350 0.006 0.000 0.299 47 T C -3.030 171.744 174.700 0.122 0.000 1.073 47 T CA -2.041 60.139 62.100 0.133 0.000 0.999 47 T CB 1.777 70.689 68.868 0.074 0.000 1.098 47 T HN 0.535 nan 8.240 nan 0.000 0.477 48 P HA 0.198 nan 4.420 nan 0.000 0.266 48 P C 1.281 178.664 177.300 0.138 0.000 1.195 48 P CA -0.036 63.124 63.100 0.100 0.000 0.768 48 P CB 0.231 31.983 31.700 0.086 0.000 0.838 49 G N 2.850 111.732 108.800 0.136 0.000 2.422 49 G HA2 -0.244 3.720 3.960 0.006 0.000 0.218 49 G HA3 -0.244 3.720 3.960 0.006 0.000 0.218 49 G C 1.087 176.076 174.900 0.150 0.000 1.146 49 G CA 0.286 45.477 45.100 0.151 0.000 0.769 49 G HN 0.642 nan 8.290 nan 0.000 0.547 50 E N 1.439 121.741 120.200 0.170 0.000 2.401 50 E HA -0.146 4.207 4.350 0.006 0.000 0.199 50 E C 1.941 178.575 176.600 0.057 0.000 1.023 50 E CA 1.517 57.980 56.400 0.106 0.000 0.859 50 E CB -1.006 28.789 29.700 0.159 0.000 0.780 50 E HN 0.508 nan 8.360 nan 0.000 0.523 51 T N -2.665 111.948 114.554 0.099 0.000 3.148 51 T HA 0.436 4.789 4.350 0.006 0.000 0.253 51 T C 1.832 176.561 174.700 0.048 0.000 1.134 51 T CA 0.410 62.567 62.100 0.095 0.000 1.051 51 T CB 0.262 69.253 68.868 0.205 0.000 0.959 51 T HN 0.219 nan 8.240 nan 0.000 0.525 52 A N 3.034 125.879 122.820 0.041 0.000 1.986 52 A HA -0.098 4.225 4.320 0.006 0.000 0.220 52 A C 2.434 180.004 177.584 -0.023 0.000 1.171 52 A CA 1.978 54.025 52.037 0.016 0.000 0.640 52 A CB -0.929 18.095 19.000 0.040 0.000 0.811 52 A HN 0.833 nan 8.150 nan 0.000 0.451 53 M N -1.045 118.531 119.600 -0.040 0.000 2.213 53 M HA -0.075 4.409 4.480 0.006 0.000 0.263 53 M C 1.864 178.135 176.300 -0.048 0.000 1.062 53 M CA 1.911 57.178 55.300 -0.056 0.000 1.105 53 M CB -0.755 31.804 32.600 -0.069 0.000 1.385 53 M HN 0.294 nan 8.290 nan 0.000 0.417 54 I N 1.601 122.148 120.570 -0.038 0.000 2.179 54 I HA -0.213 3.960 4.170 0.006 0.000 0.242 54 I C 3.044 179.115 176.117 -0.076 0.000 1.088 54 I CA 1.370 62.641 61.300 -0.049 0.000 1.357 54 I CB -0.825 37.152 38.000 -0.039 0.000 1.051 54 I HN 0.457 nan 8.210 nan 0.000 0.409 55 A N 1.128 123.894 122.820 -0.090 0.000 1.902 55 A HA -0.135 4.188 4.320 0.006 0.000 0.217 55 A C 2.450 179.993 177.584 -0.068 0.000 1.181 55 A CA 1.938 53.918 52.037 -0.094 0.000 0.623 55 A CB -1.477 17.470 19.000 -0.089 0.000 0.818 55 A HN 0.475 nan 8.150 nan 0.000 0.443 56 G N -0.101 108.666 108.800 -0.055 0.000 2.446 56 G HA2 -0.349 3.614 3.960 0.006 0.000 0.217 56 G HA3 -0.349 3.614 3.960 0.006 0.000 0.217 56 G C 1.295 176.157 174.900 -0.064 0.000 1.168 56 G CA 1.583 46.650 45.100 -0.055 0.000 0.771 56 G HN 0.632 nan 8.290 nan 0.000 0.551 57 D N 0.110 120.474 120.400 -0.061 0.000 2.117 57 D HA -0.062 4.582 4.640 0.006 0.000 0.198 57 D C 2.542 178.805 176.300 -0.063 0.000 0.982 57 D CA 0.655 54.620 54.000 -0.059 0.000 0.828 57 D CB -0.265 40.505 40.800 -0.050 0.000 0.967 57 D HN 0.320 nan 8.370 nan 0.000 0.464 58 L N 0.075 121.259 121.223 -0.065 0.000 2.079 58 L HA -0.125 4.218 4.340 0.006 0.000 0.210 58 L C 2.627 179.455 176.870 -0.069 0.000 1.081 58 L CA 1.143 55.943 54.840 -0.066 0.000 0.752 58 L CB -0.585 41.430 42.059 -0.073 0.000 0.896 58 L HN 0.131 nan 8.230 nan 0.000 0.433 59 A N 0.187 122.963 122.820 -0.073 0.000 1.873 59 A HA -0.128 4.195 4.320 0.006 0.000 0.215 59 A C 2.242 179.767 177.584 -0.098 0.000 1.186 59 A CA 1.232 53.221 52.037 -0.080 0.000 0.616 59 A CB -0.652 18.303 19.000 -0.075 0.000 0.823 59 A HN 0.335 nan 8.150 nan 0.000 0.442 60 L N -0.578 120.582 121.223 -0.104 0.000 2.083 60 L HA -0.178 4.166 4.340 0.006 0.000 0.209 60 L C 2.391 179.196 176.870 -0.108 0.000 1.083 60 L CA 1.275 56.039 54.840 -0.127 0.000 0.752 60 L CB -0.381 41.609 42.059 -0.115 0.000 0.899 60 L HN 0.272 nan 8.230 nan 0.000 0.433 61 K N -0.039 120.312 120.400 -0.082 0.000 2.288 61 K HA 0.003 4.326 4.320 0.006 0.000 0.201 61 K C 2.055 178.615 176.600 -0.065 0.000 1.048 61 K CA 1.153 57.400 56.287 -0.067 0.000 0.956 61 K CB -0.042 32.425 32.500 -0.054 0.000 0.746 61 K HN 0.268 nan 8.250 nan 0.000 0.461 62 A N 1.004 123.782 122.820 -0.070 0.000 1.975 62 A HA 0.306 4.630 4.320 0.006 0.000 0.215 62 A C 0.992 178.536 177.584 -0.067 0.000 1.170 62 A CA 1.098 53.098 52.037 -0.063 0.000 0.656 62 A CB 0.113 19.077 19.000 -0.060 0.000 0.821 62 A HN 0.263 nan 8.150 nan 0.000 0.449 63 A N -1.229 121.539 122.820 -0.087 0.000 2.586 63 A HA 0.505 4.828 4.320 0.006 0.000 0.290 63 A C -1.652 175.853 177.584 -0.132 0.000 1.086 63 A CA -0.239 51.743 52.037 -0.092 0.000 0.665 63 A CB 0.129 19.080 19.000 -0.081 0.000 1.279 63 A HN -0.040 nan 8.150 nan 0.000 0.423 64 D N 1.142 121.465 120.400 -0.127 0.000 2.688 64 D HA 0.377 5.020 4.640 0.006 0.000 0.228 64 D C 0.129 176.290 176.300 -0.232 0.000 1.116 64 D CA 0.565 54.462 54.000 -0.172 0.000 1.023 64 D CB -0.493 40.246 40.800 -0.103 0.000 1.100 64 D HN 0.827 nan 8.370 nan 0.000 0.487 65 V N -0.175 119.546 119.914 -0.322 0.000 3.019 65 V HA 0.696 4.819 4.120 0.006 0.000 0.317 65 V C -0.463 175.235 176.094 -0.659 0.000 1.094 65 V CA -0.782 61.291 62.300 -0.378 0.000 1.000 65 V CB 1.859 33.538 31.823 -0.240 0.000 1.060 65 V HN 0.251 nan 8.190 nan 0.000 0.443 66 H N 0.526 119.270 119.070 -0.542 0.000 2.731 66 H HA 0.685 5.246 4.556 0.007 0.000 0.368 66 H C -0.669 174.382 175.328 -0.463 0.000 1.168 66 H CA -0.675 55.038 56.048 -0.558 0.000 1.181 66 H CB 2.068 31.393 29.762 -0.728 0.000 1.743 66 H HN 0.705 nan 8.280 nan 0.000 0.547 67 I N 1.854 122.399 120.570 -0.042 0.000 2.325 67 I HA 0.136 4.309 4.170 0.006 0.000 0.291 67 I C 1.146 177.389 176.117 0.210 0.000 1.019 67 I CA 0.161 61.488 61.300 0.044 0.000 1.302 67 I CB 1.371 39.377 38.000 0.011 0.000 1.401 67 I HN 0.889 nan 8.210 nan 0.000 0.485 68 G N 6.414 115.405 108.800 0.319 0.000 2.459 68 G HA2 -0.027 3.937 3.960 0.006 0.000 0.213 68 G HA3 -0.027 3.937 3.960 0.006 0.000 0.213 68 G C 0.026 175.087 174.900 0.268 0.000 1.155 68 G CA 0.346 45.657 45.100 0.352 0.000 0.811 68 G HN 0.456 nan 8.290 nan 0.000 0.534 69 F N -0.114 119.892 119.950 0.094 0.000 2.574 69 F HA 0.699 5.228 4.527 0.005 0.000 0.313 69 F C -1.702 174.121 175.800 0.038 0.000 1.130 69 F CA -1.323 56.711 58.000 0.056 0.000 0.936 69 F CB 2.220 41.248 39.000 0.047 0.000 1.219 69 F HN 0.020 nan 8.300 nan 0.000 0.445 70 L N 6.242 126.929 121.223 -0.893 0.000 2.592 70 L HA 0.545 4.888 4.340 0.006 0.000 0.258 70 L C -2.026 174.385 176.870 -0.766 0.000 0.926 70 L CA -0.225 54.236 54.840 -0.632 0.000 0.885 70 L CB 1.827 43.736 42.059 -0.250 0.000 1.380 70 L HN 0.766 nan 8.230 nan 0.000 0.415 71 D N 1.978 122.053 120.400 -0.541 0.000 2.781 71 D HA 0.454 5.098 4.640 0.006 0.000 0.295 71 D C 0.360 176.510 176.300 -0.250 0.000 1.143 71 D CA -0.534 53.262 54.000 -0.339 0.000 1.076 71 D CB 1.004 41.658 40.800 -0.242 0.000 1.444 71 D HN 0.486 nan 8.370 nan 0.000 0.567 72 R N -1.119 119.183 120.500 -0.330 0.000 2.092 72 R HA 0.122 4.465 4.340 0.006 0.000 0.231 72 R C 0.958 176.865 176.300 -0.656 0.000 1.119 72 R CA 1.404 57.121 56.100 -0.637 0.000 0.970 72 R CB -0.178 29.439 30.300 -1.138 0.000 0.864 72 R HN 0.402 nan 8.270 nan 0.000 0.440 73 F N -1.720 118.252 119.950 0.036 0.000 2.831 73 F HA 0.100 4.630 4.527 0.005 0.000 0.334 73 F C 2.094 177.940 175.800 0.077 0.000 1.071 73 F CA -0.192 57.839 58.000 0.052 0.000 1.172 73 F CB 0.389 39.417 39.000 0.045 0.000 1.054 73 F HN -0.069 nan 8.300 nan 0.000 0.572 74 S N 0.152 116.003 115.700 0.251 0.000 2.453 74 S HA 0.131 4.604 4.470 0.006 0.000 0.231 74 S C 1.935 176.649 174.600 0.189 0.000 1.005 74 S CA 0.893 59.236 58.200 0.240 0.000 0.949 74 S CB -0.467 62.929 63.200 0.327 0.000 0.774 74 S HN 0.587 nan 8.310 nan 0.000 0.510 75 G N 0.630 109.533 108.800 0.172 0.000 2.160 75 G HA2 -0.017 3.947 3.960 0.006 0.000 0.251 75 G HA3 -0.017 3.947 3.960 0.006 0.000 0.251 75 G C 0.072 175.056 174.900 0.140 0.000 1.008 75 G CA 0.160 45.344 45.100 0.140 0.000 0.724 75 G HN 1.443 nan 8.290 nan 0.000 0.514 76 A N -0.802 122.138 122.820 0.201 0.000 2.355 76 A HA 0.913 5.236 4.320 0.006 0.000 0.317 76 A C -0.714 177.050 177.584 0.300 0.000 1.094 76 A CA -0.543 51.619 52.037 0.207 0.000 0.764 76 A CB 2.013 21.098 19.000 0.142 0.000 1.230 76 A HN 1.543 nan 8.150 nan 0.000 0.448 77 L N 2.777 124.127 121.223 0.212 0.000 2.409 77 L HA 0.743 5.086 4.340 0.006 0.000 0.272 77 L C -1.439 175.540 176.870 0.183 0.000 0.980 77 L CA -0.325 54.632 54.840 0.194 0.000 0.826 77 L CB 2.137 44.249 42.059 0.088 0.000 1.268 77 L HN 0.439 nan 8.230 nan 0.000 0.407 78 V N 6.219 126.271 119.914 0.231 0.000 2.487 78 V HA 0.581 4.704 4.120 0.006 0.000 0.298 78 V C 0.063 176.261 176.094 0.174 0.000 1.028 78 V CA -0.463 61.951 62.300 0.191 0.000 0.860 78 V CB 1.514 33.467 31.823 0.217 0.000 0.991 78 V HN 0.780 nan 8.190 nan 0.000 0.427 79 I N 2.871 123.519 120.570 0.131 0.000 2.957 79 I HA 0.937 5.111 4.170 0.006 0.000 0.310 79 I C -1.050 175.161 176.117 0.156 0.000 1.063 79 I CA -1.035 60.313 61.300 0.080 0.000 1.033 79 I CB 2.458 40.446 38.000 -0.021 0.000 1.230 79 I HN 0.706 nan 8.210 nan 0.000 0.447 80 Y N 1.026 121.350 120.300 0.039 0.000 2.609 80 Y HA 0.971 5.525 4.550 0.007 0.000 0.336 80 Y C -0.336 175.583 175.900 0.032 0.000 1.129 80 Y CA -0.366 57.751 58.100 0.028 0.000 1.040 80 Y CB 1.314 39.797 38.460 0.038 0.000 1.310 80 Y HN 1.111 nan 8.280 nan 0.000 0.460 81 G N 0.463 109.344 108.800 0.135 0.000 2.367 81 G HA2 0.411 4.375 3.960 0.006 0.000 0.272 81 G HA3 0.411 4.375 3.960 0.006 0.000 0.272 81 G C -1.214 173.705 174.900 0.030 0.000 1.271 81 G CA -0.509 44.624 45.100 0.055 0.000 0.893 81 G HN 1.348 nan 8.290 nan 0.000 0.485 82 S N -0.646 115.054 115.700 -0.000 0.000 2.584 82 S HA 0.367 4.841 4.470 0.006 0.000 0.270 82 S C 1.635 176.202 174.600 -0.056 0.000 1.346 82 S CA 0.322 58.508 58.200 -0.023 0.000 1.018 82 S CB 1.399 64.594 63.200 -0.007 0.000 0.899 82 S HN 1.361 nan 8.310 nan 0.000 0.542 83 V N 2.769 122.633 119.914 -0.084 0.000 2.332 83 V HA -0.101 4.022 4.120 0.006 0.000 0.248 83 V C 2.782 178.847 176.094 -0.049 0.000 1.055 83 V CA 2.377 64.626 62.300 -0.085 0.000 1.038 83 V CB -1.873 29.901 31.823 -0.081 0.000 0.651 83 V HN 1.061 nan 8.190 nan 0.000 0.450 84 G N -0.599 108.183 108.800 -0.031 0.000 2.422 84 G HA2 -0.170 3.794 3.960 0.006 0.000 0.218 84 G HA3 -0.170 3.794 3.960 0.006 0.000 0.218 84 G C 1.748 176.627 174.900 -0.036 0.000 1.146 84 G CA 1.038 46.123 45.100 -0.026 0.000 0.769 84 G HN 0.619 nan 8.290 nan 0.000 0.547 85 A N 0.092 122.888 122.820 -0.041 0.000 1.898 85 A HA 0.129 4.452 4.320 0.006 0.000 0.216 85 A C 2.595 180.143 177.584 -0.061 0.000 1.181 85 A CA 1.735 53.739 52.037 -0.055 0.000 0.620 85 A CB -0.580 18.382 19.000 -0.063 0.000 0.819 85 A HN 0.237 nan 8.150 nan 0.000 0.442 86 V N -0.033 119.846 119.914 -0.058 0.000 2.358 86 V HA -0.258 3.865 4.120 0.006 0.000 0.246 86 V C 2.499 178.561 176.094 -0.052 0.000 1.047 86 V CA 2.283 64.549 62.300 -0.056 0.000 1.035 86 V CB -0.737 31.058 31.823 -0.047 0.000 0.658 86 V HN 0.765 nan 8.190 nan 0.000 0.452 87 E N 0.184 120.353 120.200 -0.051 0.000 2.058 87 E HA -0.321 4.032 4.350 0.006 0.000 0.194 87 E C 2.183 178.759 176.600 -0.040 0.000 0.997 87 E CA 1.814 58.187 56.400 -0.045 0.000 0.801 87 E CB -0.072 29.605 29.700 -0.039 0.000 0.746 87 E HN 0.631 nan 8.360 nan 0.000 0.450 88 E N 0.256 120.432 120.200 -0.040 0.000 2.077 88 E HA -0.148 4.205 4.350 0.006 0.000 0.193 88 E C 1.724 178.297 176.600 -0.045 0.000 0.989 88 E CA 1.493 57.870 56.400 -0.039 0.000 0.800 88 E CB -0.344 29.332 29.700 -0.040 0.000 0.746 88 E HN 0.337 nan 8.360 nan 0.000 0.452 89 A N 0.552 123.340 122.820 -0.054 0.000 1.877 89 A HA -0.130 4.193 4.320 0.006 0.000 0.216 89 A C 2.337 179.891 177.584 -0.050 0.000 1.186 89 A CA 1.508 53.509 52.037 -0.059 0.000 0.620 89 A CB -0.812 18.144 19.000 -0.073 0.000 0.822 89 A HN 0.343 nan 8.150 nan 0.000 0.443 90 L N -0.802 120.396 121.223 -0.043 0.000 2.017 90 L HA -0.172 4.171 4.340 0.006 0.000 0.208 90 L C 2.956 179.807 176.870 -0.032 0.000 1.073 90 L CA 1.598 56.418 54.840 -0.034 0.000 0.745 90 L CB -0.518 41.523 42.059 -0.029 0.000 0.894 90 L HN 0.510 nan 8.230 nan 0.000 0.432 91 S N -0.878 114.804 115.700 -0.031 0.000 2.356 91 S HA -0.206 4.267 4.470 0.006 0.000 0.223 91 S C 2.021 176.604 174.600 -0.028 0.000 1.032 91 S CA 1.247 59.432 58.200 -0.025 0.000 1.005 91 S CB -0.050 63.136 63.200 -0.023 0.000 0.867 91 S HN 0.380 nan 8.310 nan 0.000 0.449 92 Q N 0.220 120.000 119.800 -0.035 0.000 2.172 92 Q HA -0.020 4.324 4.340 0.006 0.000 0.200 92 Q C 2.321 178.293 176.000 -0.046 0.000 0.964 92 Q CA 1.502 57.282 55.803 -0.037 0.000 0.855 92 Q CB -1.055 27.659 28.738 -0.040 0.000 0.918 92 Q HN 0.564 nan 8.270 nan 0.000 0.444 93 T N 0.920 115.442 114.554 -0.053 0.000 2.737 93 T HA -0.071 4.283 4.350 0.006 0.000 0.265 93 T C 2.136 176.787 174.700 -0.081 0.000 1.038 93 T CA 1.203 63.261 62.100 -0.071 0.000 1.144 93 T CB -0.218 68.608 68.868 -0.070 0.000 0.866 93 T HN 0.014 nan 8.240 nan 0.000 0.434 94 V N 2.356 122.236 119.914 -0.058 0.000 2.295 94 V HA -0.195 3.928 4.120 0.006 0.000 0.246 94 V C 2.883 178.955 176.094 -0.037 0.000 1.049 94 V CA 2.168 64.439 62.300 -0.047 0.000 1.024 94 V CB -0.996 30.816 31.823 -0.019 0.000 0.648 94 V HN 0.677 nan 8.190 nan 0.000 0.447 95 S N 0.755 116.439 115.700 -0.027 0.000 2.383 95 S HA -0.092 4.381 4.470 0.006 0.000 0.227 95 S C 2.107 176.695 174.600 -0.020 0.000 1.026 95 S CA 1.433 59.624 58.200 -0.015 0.000 0.981 95 S CB -0.908 62.285 63.200 -0.012 0.000 0.818 95 S HN 0.541 nan 8.310 nan 0.000 0.472 96 G N 2.013 110.791 108.800 -0.038 0.000 2.418 96 G HA2 -0.047 3.916 3.960 0.006 0.000 0.217 96 G HA3 -0.047 3.916 3.960 0.006 0.000 0.217 96 G C 1.480 176.349 174.900 -0.051 0.000 1.158 96 G CA 0.935 46.010 45.100 -0.041 0.000 0.771 96 G HN 0.510 nan 8.290 nan 0.000 0.545 97 L N 0.782 121.940 121.223 -0.108 0.000 2.046 97 L HA 0.001 4.345 4.340 0.006 0.000 0.208 97 L C 3.173 180.059 176.870 0.027 0.000 1.077 97 L CA 1.052 55.781 54.840 -0.185 0.000 0.747 97 L CB -0.656 41.114 42.059 -0.483 0.000 0.896 97 L HN 0.328 nan 8.230 nan 0.000 0.432 98 G N -0.488 108.336 108.800 0.040 0.000 2.421 98 G HA2 -0.268 3.696 3.960 0.006 0.000 0.216 98 G HA3 -0.268 3.696 3.960 0.006 0.000 0.216 98 G C 1.777 176.718 174.900 0.069 0.000 1.171 98 G CA 0.655 45.806 45.100 0.085 0.000 0.775 98 G HN 0.233 nan 8.290 nan 0.000 0.543 99 R N -0.312 120.211 120.500 0.038 0.000 2.062 99 R HA 0.190 4.533 4.340 0.006 0.000 0.226 99 R C 2.603 178.924 176.300 0.035 0.000 1.125 99 R CA 0.716 56.833 56.100 0.030 0.000 0.966 99 R CB -0.303 30.005 30.300 0.014 0.000 0.861 99 R HN 0.372 nan 8.270 nan 0.000 0.433 100 L N 0.199 121.442 121.223 0.034 0.000 2.072 100 L HA -0.061 4.282 4.340 0.006 0.000 0.205 100 L C 1.746 178.656 176.870 0.067 0.000 1.079 100 L CA 1.019 55.881 54.840 0.037 0.000 0.752 100 L CB 0.071 42.142 42.059 0.021 0.000 0.906 100 L HN 0.232 nan 8.230 nan 0.000 0.436 101 L N -1.184 120.109 121.223 0.117 0.000 3.016 101 L HA 0.217 4.560 4.340 0.006 0.000 0.267 101 L C -0.010 176.984 176.870 0.206 0.000 1.182 101 L CA -0.206 54.750 54.840 0.193 0.000 0.997 101 L CB 0.315 42.568 42.059 0.324 0.000 1.354 101 L HN 0.209 nan 8.230 nan 0.000 0.569 102 N N -0.283 118.512 118.700 0.157 0.000 2.735 102 N HA -0.250 4.494 4.740 0.006 0.000 0.248 102 N C -0.455 175.119 175.510 0.108 0.000 1.083 102 N CA 0.901 54.012 53.050 0.102 0.000 0.703 102 N CB -1.780 36.732 38.487 0.041 0.000 1.005 102 N HN 0.335 nan 8.380 nan 0.000 0.550 103 Y N 0.405 120.712 120.300 0.012 0.000 2.397 103 Y HA 0.053 4.603 4.550 -0.001 0.000 0.335 103 Y C 1.662 177.570 175.900 0.013 0.000 1.213 103 Y CA 0.168 58.277 58.100 0.014 0.000 1.391 103 Y CB 0.723 39.192 38.460 0.015 0.000 1.293 103 Y HN -0.082 nan 8.280 nan 0.000 0.557 104 T N 5.281 119.904 114.554 0.115 0.000 2.884 104 T HA 0.348 4.702 4.350 0.006 0.000 0.298 104 T C -0.264 174.507 174.700 0.118 0.000 0.998 104 T CA -0.363 61.789 62.100 0.086 0.000 1.124 104 T CB 0.046 68.939 68.868 0.042 0.000 0.931 104 T HN 0.329 nan 8.240 nan 0.000 0.531 105 L N 2.918 124.192 121.223 0.085 0.000 2.346 105 L HA 0.579 4.922 4.340 0.006 0.000 0.274 105 L C 0.748 177.650 176.870 0.054 0.000 1.007 105 L CA -1.210 53.675 54.840 0.074 0.000 0.818 105 L CB 1.468 43.562 42.059 0.057 0.000 1.284 105 L HN 0.804 nan 8.230 nan 0.000 0.424 106 C N -0.319 119.011 119.300 0.050 0.000 2.345 106 C HA 0.601 5.064 4.460 0.006 0.000 0.369 106 C C 0.375 175.386 174.990 0.036 0.000 1.273 106 C CA -0.865 58.178 59.018 0.041 0.000 2.310 106 C CB 0.919 28.684 27.740 0.043 0.000 2.219 106 C HN 0.827 nan 8.230 nan 0.000 0.587 107 E N 0.221 120.441 120.200 0.034 0.000 2.366 107 E HA 0.305 4.658 4.350 0.006 0.000 0.266 107 E C -0.106 176.517 176.600 0.039 0.000 1.051 107 E CA -0.172 56.247 56.400 0.032 0.000 0.884 107 E CB 0.744 30.462 29.700 0.030 0.000 1.006 107 E HN 0.730 nan 8.360 nan 0.000 0.417 108 M N 2.783 122.401 119.600 0.031 0.000 2.228 108 M HA 0.144 4.627 4.480 0.006 0.000 0.351 108 M C -0.630 175.699 176.300 0.049 0.000 1.233 108 M CA 0.188 55.508 55.300 0.033 0.000 1.129 108 M CB 0.351 32.956 32.600 0.008 0.000 1.604 108 M HN 0.660 nan 8.290 nan 0.000 0.457 109 T N 2.412 117.019 114.554 0.089 0.000 2.924 109 T HA 0.727 5.081 4.350 0.006 0.000 0.291 109 T C -1.160 173.548 174.700 0.013 0.000 1.045 109 T CA -1.094 61.091 62.100 0.142 0.000 1.015 109 T CB 1.918 70.959 68.868 0.288 0.000 1.103 109 T HN 0.738 nan 8.240 nan 0.000 0.496 110 K N 0.444 120.839 120.400 -0.009 0.000 2.502 110 K HA 0.686 5.010 4.320 0.006 0.000 0.257 110 K C -1.212 175.369 176.600 -0.031 0.000 0.938 110 K CA -0.923 55.251 56.287 -0.189 0.000 0.819 110 K CB 2.401 34.842 32.500 -0.098 0.000 1.333 110 K HN 0.616 nan 8.250 nan 0.000 0.434 111 S N 2.109 117.753 115.700 -0.093 0.000 2.502 111 S HA 0.682 5.155 4.470 0.006 0.000 0.304 111 S C -1.664 172.949 174.600 0.022 0.000 1.097 111 S CA -0.735 57.500 58.200 0.059 0.000 1.045 111 S CB 0.731 64.045 63.200 0.191 0.000 1.019 111 S HN 0.476 nan 8.310 nan 0.000 0.481 112 L N 3.780 125.027 121.223 0.040 0.000 2.464 112 L HA 0.699 5.042 4.340 0.006 0.000 0.266 112 L C -0.539 176.359 176.870 0.047 0.000 0.965 112 L CA -0.191 54.677 54.840 0.047 0.000 0.833 112 L CB 1.924 44.010 42.059 0.045 0.000 1.296 112 L HN 0.841 nan 8.230 nan 0.000 0.405 113 E N 0.000 120.231 120.200 0.052 0.000 2.725 113 E HA 0.000 4.353 4.350 0.006 0.000 0.291 113 E CA 0.000 56.423 56.400 0.038 0.000 0.976 113 E CB 0.000 29.724 29.700 0.040 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440