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 3nr6_1_B DATA FIRST_RESID 1 DATA SEQUENCE TLGDQXXXXX XPPPEPRITL KVGGQPVTFL VDTGAQHSVL TQNPGPLSDK DATA SEQUENCE SAWVXXXXXG KRYRWTTDRK VHLATGKVTH SFLHVPDCPY PLLGRDLLTK DATA SEQUENCE LKAQIHFEGS GAQVVGPMGQ PLQVL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.109 62.100 0.016 0.000 1.349 1 T CB 0.000 68.874 68.868 0.009 0.000 0.612 2 L N 1.515 122.722 121.223 -0.027 0.000 2.399 2 L HA 0.752 5.091 4.340 -0.001 0.000 0.265 2 L C 1.307 178.145 176.870 -0.053 0.000 1.089 2 L CA -0.700 54.106 54.840 -0.057 0.000 0.802 2 L CB 0.834 42.844 42.059 -0.082 0.000 1.180 2 L HN 0.884 nan 8.230 nan 0.000 0.454 3 G N -0.393 108.368 108.800 -0.064 0.000 2.510 3 G HA2 0.074 4.033 3.960 -0.001 0.000 0.280 3 G HA3 0.074 4.033 3.960 -0.001 0.000 0.280 3 G C -0.676 174.191 174.900 -0.056 0.000 1.386 3 G CA -0.406 44.662 45.100 -0.053 0.000 1.047 3 G HN 0.612 nan 8.290 nan 0.000 0.527 4 D N 0.041 120.413 120.400 -0.047 0.000 2.586 4 D HA 0.069 4.709 4.640 -0.001 0.000 0.234 4 D C 0.352 176.618 176.300 -0.056 0.000 1.132 4 D CA 0.490 54.463 54.000 -0.046 0.000 0.860 4 D CB 0.555 41.334 40.800 -0.035 0.000 1.159 4 D HN 0.072 nan 8.370 nan 0.000 0.490 13 P HA 0.335 nan 4.420 nan 0.000 0.274 13 P C -2.474 174.595 177.300 -0.384 0.000 1.231 13 P CA -0.957 61.681 63.100 -0.770 0.000 0.790 13 P CB -0.027 31.239 31.700 -0.724 0.000 0.951 14 P HA 0.224 nan 4.420 nan 0.000 0.277 14 P C -0.369 176.874 177.300 -0.094 0.000 1.271 14 P CA -0.357 62.664 63.100 -0.132 0.000 0.795 14 P CB 0.818 32.485 31.700 -0.055 0.000 1.101 15 E N 0.747 120.929 120.200 -0.030 0.000 2.390 15 E HA 0.184 4.533 4.350 -0.001 0.000 0.261 15 E C -1.809 174.819 176.600 0.045 0.000 1.076 15 E CA -1.440 54.955 56.400 -0.007 0.000 0.905 15 E CB -0.549 29.155 29.700 0.008 0.000 0.984 15 E HN 0.378 nan 8.360 nan 0.000 0.427 16 P HA 0.108 nan 4.420 nan 0.000 0.276 16 P C -0.918 176.366 177.300 -0.026 0.000 1.253 16 P CA 0.184 63.259 63.100 -0.041 0.000 0.766 16 P CB 0.639 32.283 31.700 -0.093 0.000 0.845 17 R N 2.668 123.147 120.500 -0.035 0.000 2.732 17 R HA 0.802 5.141 4.340 -0.001 0.000 0.278 17 R C -0.355 175.951 176.300 0.009 0.000 0.976 17 R CA -1.021 55.069 56.100 -0.017 0.000 0.963 17 R CB 1.966 32.243 30.300 -0.039 0.000 1.150 17 R HN 0.476 nan 8.270 nan 0.000 0.478 18 I N 0.137 120.748 120.570 0.068 0.000 2.692 18 I HA 0.259 4.428 4.170 -0.001 0.000 0.293 18 I C -1.241 174.965 176.117 0.149 0.000 1.200 18 I CA -0.291 61.059 61.300 0.083 0.000 1.036 18 I CB 2.738 40.779 38.000 0.068 0.000 1.258 18 I HN 0.509 nan 8.210 nan 0.000 0.421 19 T N 7.723 122.335 114.554 0.096 0.000 2.756 19 T HA 0.607 4.957 4.350 -0.001 0.000 0.290 19 T C -0.507 174.265 174.700 0.119 0.000 0.985 19 T CA -0.339 61.816 62.100 0.092 0.000 0.955 19 T CB 0.683 69.565 68.868 0.024 0.000 0.930 19 T HN 0.289 nan 8.240 nan 0.000 0.451 20 L N 2.412 123.751 121.223 0.193 0.000 2.370 20 L HA 0.549 4.888 4.340 -0.001 0.000 0.266 20 L C 0.318 177.277 176.870 0.148 0.000 1.002 20 L CA -1.194 53.763 54.840 0.194 0.000 0.818 20 L CB 2.067 44.289 42.059 0.273 0.000 1.325 20 L HN 0.315 nan 8.230 nan 0.000 0.418 21 K N 1.835 122.298 120.400 0.104 0.000 2.349 21 K HA 0.414 4.734 4.320 -0.001 0.000 0.288 21 K C -1.180 175.512 176.600 0.153 0.000 1.058 21 K CA -0.181 56.131 56.287 0.042 0.000 0.953 21 K CB 1.139 33.560 32.500 -0.132 0.000 0.997 21 K HN 0.271 nan 8.250 nan 0.000 0.477 22 V N 1.784 121.761 119.914 0.106 0.000 2.482 22 V HA 0.279 4.398 4.120 -0.001 0.000 0.295 22 V C 0.629 176.767 176.094 0.072 0.000 1.026 22 V CA -0.572 61.809 62.300 0.135 0.000 0.856 22 V CB 1.422 33.271 31.823 0.043 0.000 1.001 22 V HN 1.054 nan 8.190 nan 0.000 0.424 23 G N 3.448 112.322 108.800 0.125 0.000 2.283 23 G HA2 0.062 4.022 3.960 -0.001 0.000 0.280 23 G HA3 0.062 4.022 3.960 -0.001 0.000 0.280 23 G C 1.206 176.126 174.900 0.033 0.000 1.029 23 G CA 0.910 46.058 45.100 0.081 0.000 0.840 23 G HN 2.381 nan 8.290 nan 0.000 0.505 24 G N -2.507 106.304 108.800 0.018 0.000 2.176 24 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.253 24 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.253 24 G C 0.148 175.016 174.900 -0.053 0.000 0.979 24 G CA 1.119 46.200 45.100 -0.033 0.000 0.641 24 G HN 1.266 nan 8.290 nan 0.000 0.530 25 Q N 0.288 120.059 119.800 -0.047 0.000 2.394 25 Q HA 0.511 4.851 4.340 -0.001 0.000 0.273 25 Q C -2.775 173.188 176.000 -0.061 0.000 1.089 25 Q CA -2.008 53.760 55.803 -0.059 0.000 0.812 25 Q CB 2.798 31.495 28.738 -0.068 0.000 1.353 25 Q HN 0.276 nan 8.270 nan 0.000 0.438 26 P HA 0.198 nan 4.420 nan 0.000 0.276 26 P C -0.672 176.567 177.300 -0.101 0.000 1.235 26 P CA -0.193 62.873 63.100 -0.057 0.000 0.772 26 P CB 0.850 32.519 31.700 -0.051 0.000 0.871 27 V N 3.729 123.568 119.914 -0.126 0.000 2.531 27 V HA 0.267 4.386 4.120 -0.001 0.000 0.301 27 V C 0.293 176.194 176.094 -0.321 0.000 1.034 27 V CA -0.387 61.721 62.300 -0.321 0.000 0.865 27 V CB 2.012 33.491 31.823 -0.572 0.000 0.995 27 V HN 0.453 nan 8.190 nan 0.000 0.424 28 T N 5.917 120.297 114.554 -0.290 0.000 2.743 28 T HA 0.596 4.946 4.350 -0.001 0.000 0.293 28 T C -0.537 174.009 174.700 -0.256 0.000 0.945 28 T CA 0.189 62.186 62.100 -0.172 0.000 1.030 28 T CB 0.010 68.820 68.868 -0.098 0.000 0.912 28 T HN 0.299 nan 8.240 nan 0.000 0.483 29 F N 2.194 122.140 119.950 -0.007 0.000 2.458 29 F HA 0.520 5.047 4.527 -0.000 0.000 0.330 29 F C 0.209 175.989 175.800 -0.034 0.000 1.082 29 F CA -1.432 56.580 58.000 0.019 0.000 0.995 29 F CB 1.085 40.120 39.000 0.058 0.000 1.170 29 F HN 0.307 nan 8.300 nan 0.000 0.478 30 L N 3.401 124.714 121.223 0.150 0.000 2.410 30 L HA 0.372 4.712 4.340 -0.001 0.000 0.273 30 L C -0.640 176.322 176.870 0.153 0.000 1.152 30 L CA -0.045 54.831 54.840 0.059 0.000 0.855 30 L CB 0.604 42.670 42.059 0.012 0.000 1.129 30 L HN 0.352 nan 8.230 nan 0.000 0.463 31 V N 5.163 125.130 119.914 0.089 0.000 2.368 31 V HA 0.263 4.382 4.120 -0.001 0.000 0.266 31 V C -0.329 175.815 176.094 0.085 0.000 1.045 31 V CA -0.335 62.005 62.300 0.065 0.000 0.899 31 V CB 0.772 32.607 31.823 0.019 0.000 1.006 31 V HN 0.750 nan 8.190 nan 0.000 0.470 32 D N 3.535 123.990 120.400 0.091 0.000 2.446 32 D HA 0.201 4.841 4.640 -0.001 0.000 0.251 32 D C 1.235 177.579 176.300 0.073 0.000 1.137 32 D CA -0.194 53.867 54.000 0.102 0.000 0.890 32 D CB 1.858 42.735 40.800 0.129 0.000 1.071 32 D HN 0.601 nan 8.370 nan 0.000 0.528 33 T N -0.306 114.291 114.554 0.072 0.000 3.072 33 T HA 0.034 4.384 4.350 -0.001 0.000 0.266 33 T C 1.735 176.458 174.700 0.039 0.000 1.127 33 T CA 0.606 62.738 62.100 0.052 0.000 1.107 33 T CB 0.083 68.989 68.868 0.063 0.000 0.910 33 T HN 0.297 nan 8.240 nan 0.000 0.513 34 G N 0.729 109.557 108.800 0.046 0.000 2.920 34 G HA2 0.465 4.425 3.960 -0.001 0.000 0.208 34 G HA3 0.465 4.425 3.960 -0.001 0.000 0.208 34 G C 0.445 175.360 174.900 0.025 0.000 1.159 34 G CA 0.055 45.175 45.100 0.033 0.000 0.784 34 G HN 0.821 nan 8.290 nan 0.000 0.535 35 A N -0.190 122.648 122.820 0.029 0.000 2.288 35 A HA 0.584 4.903 4.320 -0.001 0.000 0.320 35 A C 0.892 178.463 177.584 -0.023 0.000 1.217 35 A CA -0.426 51.623 52.037 0.020 0.000 0.840 35 A CB 1.359 20.396 19.000 0.063 0.000 1.179 35 A HN 0.203 nan 8.150 nan 0.000 0.504 36 Q N 1.048 120.786 119.800 -0.103 0.000 2.079 36 Q HA -0.088 4.252 4.340 -0.001 0.000 0.200 36 Q C -0.165 175.667 176.000 -0.280 0.000 0.974 36 Q CA 1.240 56.882 55.803 -0.268 0.000 0.840 36 Q CB -0.012 28.439 28.738 -0.479 0.000 0.898 36 Q HN 0.835 nan 8.270 nan 0.000 0.430 37 H N -0.397 118.752 119.070 0.132 0.000 2.529 37 H HA 0.340 4.896 4.556 -0.000 0.000 0.348 37 H C -0.643 174.785 175.328 0.165 0.000 1.152 37 H CA -0.630 55.535 56.048 0.195 0.000 1.202 37 H CB 1.916 31.785 29.762 0.178 0.000 1.562 37 H HN 0.062 nan 8.280 nan 0.000 0.515 38 S N 1.074 116.982 115.700 0.347 0.000 2.580 38 S HA 0.323 4.793 4.470 -0.001 0.000 0.274 38 S C 0.207 175.090 174.600 0.472 0.000 1.329 38 S CA -0.617 57.790 58.200 0.345 0.000 1.036 38 S CB 0.861 64.190 63.200 0.215 0.000 0.919 38 S HN 0.270 nan 8.310 nan 0.000 0.515 39 V N 3.355 123.594 119.914 0.543 0.000 2.709 39 V HA 0.472 4.592 4.120 -0.001 0.000 0.308 39 V C -0.624 175.708 176.094 0.396 0.000 1.062 39 V CA -0.673 61.853 62.300 0.375 0.000 0.901 39 V CB 1.706 33.620 31.823 0.153 0.000 1.003 39 V HN 0.694 nan 8.190 nan 0.000 0.425 40 L N 3.339 124.708 121.223 0.244 0.000 2.334 40 L HA 0.555 4.894 4.340 -0.001 0.000 0.276 40 L C 1.169 178.111 176.870 0.120 0.000 1.014 40 L CA -0.322 54.563 54.840 0.076 0.000 0.815 40 L CB 2.240 44.279 42.059 -0.033 0.000 1.268 40 L HN 0.875 nan 8.230 nan 0.000 0.428 41 T N -2.190 112.393 114.554 0.049 0.000 2.990 41 T HA 0.181 4.530 4.350 -0.001 0.000 0.249 41 T C 0.578 175.360 174.700 0.137 0.000 1.039 41 T CA 0.022 62.159 62.100 0.062 0.000 1.036 41 T CB 0.445 69.299 68.868 -0.023 0.000 0.994 41 T HN 0.477 nan 8.240 nan 0.000 0.489 42 Q N 1.186 121.012 119.800 0.044 0.000 2.375 42 Q HA 0.356 4.696 4.340 -0.001 0.000 0.271 42 Q C -0.876 175.068 176.000 -0.093 0.000 1.074 42 Q CA -0.872 54.933 55.803 0.003 0.000 0.808 42 Q CB 1.719 30.437 28.738 -0.033 0.000 1.327 42 Q HN 0.240 nan 8.270 nan 0.000 0.441 43 N N 2.646 121.278 118.700 -0.114 0.000 2.726 43 N HA -0.167 4.573 4.740 -0.001 0.000 0.287 43 N C -2.173 173.229 175.510 -0.181 0.000 1.052 43 N CA 0.499 53.464 53.050 -0.141 0.000 0.805 43 N CB -0.463 37.974 38.487 -0.084 0.000 0.944 43 N HN 0.475 nan 8.380 nan 0.000 0.574 44 P HA 0.093 nan 4.420 nan 0.000 0.255 44 P C 1.069 178.293 177.300 -0.126 0.000 1.248 44 P CA 1.039 64.002 63.100 -0.228 0.000 0.807 44 P CB 0.512 32.005 31.700 -0.343 0.000 1.150 45 G N 1.159 109.892 108.800 -0.112 0.000 2.642 45 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.231 45 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.231 45 G C -2.756 172.126 174.900 -0.030 0.000 1.338 45 G CA -0.828 44.242 45.100 -0.051 0.000 0.883 45 G HN 0.088 nan 8.290 nan 0.000 0.570 46 P HA 0.403 nan 4.420 nan 0.000 0.265 46 P C 0.117 177.445 177.300 0.047 0.000 1.193 46 P CA 0.068 63.182 63.100 0.023 0.000 0.765 46 P CB 0.351 32.069 31.700 0.030 0.000 0.823 47 L N 1.712 122.968 121.223 0.056 0.000 2.334 47 L HA 0.396 4.736 4.340 -0.001 0.000 0.275 47 L C 1.089 178.019 176.870 0.100 0.000 1.036 47 L CA -0.609 54.287 54.840 0.094 0.000 0.807 47 L CB 1.546 43.667 42.059 0.105 0.000 1.231 47 L HN 0.392 nan 8.230 nan 0.000 0.438 48 S N 0.142 115.924 115.700 0.136 0.000 2.626 48 S HA 0.027 4.496 4.470 -0.001 0.000 0.257 48 S C 0.552 175.221 174.600 0.116 0.000 1.288 48 S CA -0.112 58.162 58.200 0.123 0.000 0.980 48 S CB 0.687 63.979 63.200 0.154 0.000 0.975 48 S HN 0.770 nan 8.310 nan 0.000 0.577 49 D N -0.219 120.238 120.400 0.096 0.000 2.349 49 D HA 0.173 4.812 4.640 -0.001 0.000 0.214 49 D C 0.001 176.369 176.300 0.113 0.000 1.063 49 D CA 0.156 54.209 54.000 0.088 0.000 0.847 49 D CB -0.146 40.690 40.800 0.060 0.000 0.933 49 D HN 0.291 nan 8.370 nan 0.000 0.513 50 K N 0.219 120.716 120.400 0.162 0.000 2.098 50 K HA 0.537 4.857 4.320 -0.001 0.000 0.261 50 K C -0.005 176.808 176.600 0.355 0.000 0.987 50 K CA -0.493 55.932 56.287 0.230 0.000 0.916 50 K CB 1.454 34.074 32.500 0.200 0.000 1.039 50 K HN 0.172 nan 8.250 nan 0.000 0.455 51 S N -0.393 115.510 115.700 0.340 0.000 2.625 51 S HA 0.806 5.275 4.470 -0.001 0.000 0.271 51 S C -1.577 173.122 174.600 0.164 0.000 1.161 51 S CA -1.080 57.219 58.200 0.165 0.000 0.820 51 S CB 1.867 65.117 63.200 0.082 0.000 1.137 51 S HN 0.641 nan 8.310 nan 0.000 0.470 52 A N 0.250 123.050 122.820 -0.033 0.000 2.475 52 A HA 0.704 5.023 4.320 -0.001 0.000 0.301 52 A C -1.571 176.081 177.584 0.112 0.000 1.059 52 A CA -0.688 51.390 52.037 0.069 0.000 0.710 52 A CB 0.813 19.752 19.000 -0.101 0.000 1.288 52 A HN 0.968 nan 8.150 nan 0.000 0.408 53 W N 2.727 124.039 121.300 0.021 0.000 2.272 53 W HA 0.534 5.193 4.660 -0.001 0.000 0.318 53 W C -0.643 175.920 176.519 0.073 0.000 1.255 53 W CA 0.503 57.857 57.345 0.015 0.000 1.200 53 W CB 1.050 30.520 29.460 0.017 0.000 1.170 53 W HN 0.561 nan 8.180 nan 0.000 0.549 61 K N -0.263 119.611 120.400 -0.876 0.000 2.533 61 K HA 0.551 4.871 4.320 -0.001 0.000 0.272 61 K C -1.022 175.136 176.600 -0.736 0.000 0.985 61 K CA -1.003 54.906 56.287 -0.631 0.000 0.876 61 K CB 2.655 34.819 32.500 -0.560 0.000 1.452 61 K HN 0.087 nan 8.250 nan 0.000 0.439 62 R N 2.029 122.193 120.500 -0.561 0.000 2.294 62 R HA 0.363 4.703 4.340 -0.001 0.000 0.319 62 R C -1.448 174.464 176.300 -0.646 0.000 0.984 62 R CA -0.214 55.664 56.100 -0.370 0.000 0.861 62 R CB 0.526 30.781 30.300 -0.075 0.000 1.104 62 R HN 0.464 nan 8.270 nan 0.000 0.451 63 Y N 1.600 121.808 120.300 -0.153 0.000 2.545 63 Y HA 0.454 5.003 4.550 -0.001 0.000 0.348 63 Y C 0.196 175.971 175.900 -0.207 0.000 1.002 63 Y CA -1.056 56.931 58.100 -0.190 0.000 1.039 63 Y CB 1.569 39.870 38.460 -0.265 0.000 1.271 63 Y HN 0.320 nan 8.280 nan 0.000 0.467 64 R N 0.737 121.264 120.500 0.045 0.000 2.459 64 R HA 0.186 4.525 4.340 -0.001 0.000 0.281 64 R C -1.249 175.035 176.300 -0.027 0.000 1.050 64 R CA -0.619 55.503 56.100 0.037 0.000 1.055 64 R CB 0.849 31.222 30.300 0.121 0.000 1.045 64 R HN 0.722 nan 8.270 nan 0.000 0.495 65 W N 1.322 122.671 121.300 0.082 0.000 2.202 65 W HA 0.047 4.706 4.660 -0.001 0.000 0.332 65 W C 1.118 177.688 176.519 0.086 0.000 1.263 65 W CA -0.176 57.206 57.345 0.062 0.000 1.223 65 W CB 0.715 30.175 29.460 -0.000 0.000 1.128 65 W HN 0.537 nan 8.180 nan 0.000 0.573 66 T N -1.018 113.762 114.554 0.375 0.000 2.813 66 T HA 0.285 4.635 4.350 -0.001 0.000 0.297 66 T C 0.690 175.524 174.700 0.223 0.000 1.036 66 T CA -0.599 61.657 62.100 0.261 0.000 1.044 66 T CB 0.640 69.673 68.868 0.274 0.000 0.993 66 T HN 0.489 nan 8.240 nan 0.000 0.535 67 T N -0.142 114.501 114.554 0.148 0.000 2.748 67 T HA 0.167 4.516 4.350 -0.001 0.000 0.304 67 T C 0.040 174.807 174.700 0.113 0.000 1.041 67 T CA -0.834 61.326 62.100 0.100 0.000 1.033 67 T CB 0.008 68.920 68.868 0.073 0.000 0.995 67 T HN 0.652 nan 8.240 nan 0.000 0.536 68 D N 1.310 121.752 120.400 0.069 0.000 2.449 68 D HA 0.134 4.773 4.640 -0.001 0.000 0.236 68 D C 0.223 176.606 176.300 0.139 0.000 1.149 68 D CA 0.351 54.399 54.000 0.080 0.000 0.878 68 D CB 0.470 41.289 40.800 0.032 0.000 1.198 68 D HN 0.331 nan 8.370 nan 0.000 0.446 69 R N 1.863 122.490 120.500 0.212 0.000 2.575 69 R HA 0.247 4.586 4.340 -0.001 0.000 0.293 69 R C -0.193 176.251 176.300 0.240 0.000 0.983 69 R CA -0.744 55.503 56.100 0.246 0.000 0.887 69 R CB 1.656 32.178 30.300 0.369 0.000 1.184 69 R HN 0.269 nan 8.270 nan 0.000 0.445 70 K N 1.548 122.057 120.400 0.182 0.000 2.416 70 K HA 0.177 4.497 4.320 -0.001 0.000 0.283 70 K C -0.235 176.500 176.600 0.225 0.000 1.037 70 K CA 0.061 56.438 56.287 0.149 0.000 0.995 70 K CB 0.727 33.299 32.500 0.120 0.000 0.938 70 K HN 0.172 nan 8.250 nan 0.000 0.475 71 V N 4.497 124.512 119.914 0.169 0.000 2.357 71 V HA 0.112 4.232 4.120 -0.001 0.000 0.284 71 V C -0.696 175.455 176.094 0.095 0.000 1.018 71 V CA -0.907 61.523 62.300 0.216 0.000 0.841 71 V CB 0.975 32.936 31.823 0.229 0.000 0.991 71 V HN 0.673 nan 8.190 nan 0.000 0.437 72 H N 5.036 124.156 119.070 0.083 0.000 2.652 72 H HA 0.685 5.241 4.556 -0.001 0.000 0.298 72 H C -0.441 174.911 175.328 0.040 0.000 1.076 72 H CA -0.040 56.039 56.048 0.052 0.000 1.360 72 H CB 0.880 30.669 29.762 0.046 0.000 1.421 72 H HN 0.475 nan 8.280 nan 0.000 0.464 73 L N 0.938 122.210 121.223 0.081 0.000 2.301 73 L HA 0.485 4.825 4.340 -0.001 0.000 0.264 73 L C 1.325 178.217 176.870 0.036 0.000 1.016 73 L CA -0.775 54.093 54.840 0.048 0.000 0.821 73 L CB 1.510 43.573 42.059 0.007 0.000 1.346 73 L HN 0.635 nan 8.230 nan 0.000 0.429 74 A N -0.473 122.359 122.820 0.021 0.000 2.067 74 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 74 A C 1.886 179.470 177.584 0.000 0.000 1.158 74 A CA 2.085 54.129 52.037 0.012 0.000 0.661 74 A CB -0.528 18.472 19.000 0.000 0.000 0.801 74 A HN 0.781 nan 8.150 nan 0.000 0.452 75 T N -1.218 113.331 114.554 -0.008 0.000 3.129 75 T HA 0.439 4.788 4.350 -0.001 0.000 0.251 75 T C 0.732 175.421 174.700 -0.018 0.000 1.117 75 T CA 1.485 63.575 62.100 -0.016 0.000 1.034 75 T CB -0.570 68.284 68.868 -0.024 0.000 0.968 75 T HN 1.503 nan 8.240 nan 0.000 0.526 76 G N 0.857 109.647 108.800 -0.018 0.000 2.343 76 G HA2 0.061 4.021 3.960 -0.001 0.000 0.562 76 G HA3 0.061 4.021 3.960 -0.001 0.000 0.562 76 G C -1.258 173.605 174.900 -0.061 0.000 1.269 76 G CA -0.478 44.602 45.100 -0.034 0.000 1.011 76 G HN 0.479 nan 8.290 nan 0.000 0.498 77 K N -0.923 119.418 120.400 -0.098 0.000 2.156 77 K HA 0.813 5.132 4.320 -0.001 0.000 0.250 77 K C -0.017 176.530 176.600 -0.089 0.000 0.955 77 K CA -0.296 55.894 56.287 -0.161 0.000 0.855 77 K CB 2.036 34.363 32.500 -0.288 0.000 1.101 77 K HN 1.686 nan 8.250 nan 0.000 0.434 78 V N -1.135 118.742 119.914 -0.061 0.000 3.040 78 V HA 0.542 4.662 4.120 -0.001 0.000 0.312 78 V C -0.754 175.355 176.094 0.025 0.000 1.115 78 V CA -0.747 61.541 62.300 -0.020 0.000 0.998 78 V CB 1.711 33.520 31.823 -0.022 0.000 1.042 78 V HN 0.802 nan 8.190 nan 0.000 0.433 79 T N 2.658 117.237 114.554 0.041 0.000 2.799 79 T HA 0.670 5.020 4.350 -0.001 0.000 0.286 79 T C -0.974 173.802 174.700 0.125 0.000 0.973 79 T CA 0.234 62.380 62.100 0.077 0.000 1.035 79 T CB 0.183 69.074 68.868 0.037 0.000 0.932 79 T HN 1.072 nan 8.240 nan 0.000 0.469 80 H N 1.017 120.096 119.070 0.015 0.000 3.038 80 H HA 0.491 5.047 4.556 -0.001 0.000 0.362 80 H C -0.677 174.618 175.328 -0.054 0.000 1.167 80 H CA -0.636 55.349 56.048 -0.104 0.000 1.197 80 H CB 1.360 30.971 29.762 -0.251 0.000 1.840 80 H HN 0.620 nan 8.280 nan 0.000 0.540 81 S N 3.455 118.815 115.700 -0.568 0.000 2.565 81 S HA 0.655 5.124 4.470 -0.001 0.000 0.290 81 S C -0.818 173.669 174.600 -0.187 0.000 1.150 81 S CA -0.647 57.454 58.200 -0.165 0.000 1.058 81 S CB 0.925 64.060 63.200 -0.108 0.000 1.032 81 S HN 0.330 nan 8.310 nan 0.000 0.510 82 F N 0.485 120.612 119.950 0.294 0.000 2.556 82 F HA 0.565 5.092 4.527 -0.001 0.000 0.327 82 F C -0.101 175.851 175.800 0.253 0.000 1.059 82 F CA -1.268 56.940 58.000 0.346 0.000 0.953 82 F CB 1.272 40.445 39.000 0.288 0.000 1.227 82 F HN 0.410 nan 8.300 nan 0.000 0.478 83 L N 2.107 123.401 121.223 0.120 0.000 2.305 83 L HA 0.196 4.535 4.340 -0.001 0.000 0.281 83 L C -0.074 176.803 176.870 0.013 0.000 1.085 83 L CA -0.140 54.538 54.840 -0.271 0.000 0.813 83 L CB 0.270 41.979 42.059 -0.584 0.000 1.157 83 L HN 0.529 nan 8.230 nan 0.000 0.436 84 H N 4.996 124.012 119.070 -0.090 0.000 2.761 84 H HA 0.367 4.923 4.556 -0.001 0.000 0.284 84 H C -1.363 173.851 175.328 -0.189 0.000 1.105 84 H CA -0.555 55.453 56.048 -0.067 0.000 1.352 84 H CB 0.711 30.475 29.762 0.004 0.000 1.423 84 H HN 0.371 nan 8.280 nan 0.000 0.464 85 V N 9.492 129.115 119.914 -0.485 0.000 2.276 85 V HA 0.139 4.258 4.120 -0.001 0.000 0.268 85 V C -1.657 174.115 176.094 -0.537 0.000 1.032 85 V CA -1.213 60.581 62.300 -0.844 0.000 0.810 85 V CB 1.209 32.513 31.823 -0.865 0.000 1.060 85 V HN 0.765 nan 8.190 nan 0.000 0.446 86 P HA -0.087 nan 4.420 nan 0.000 0.218 86 P C 0.542 177.735 177.300 -0.178 0.000 1.149 86 P CA 1.065 64.022 63.100 -0.238 0.000 0.817 86 P CB 0.376 31.977 31.700 -0.164 0.000 0.785 87 D N -0.526 119.757 120.400 -0.194 0.000 2.504 87 D HA 0.041 4.680 4.640 -0.001 0.000 0.243 87 D C 0.103 176.293 176.300 -0.184 0.000 1.203 87 D CA 0.195 54.114 54.000 -0.136 0.000 0.847 87 D CB -0.564 40.207 40.800 -0.048 0.000 0.973 87 D HN 0.119 nan 8.370 nan 0.000 0.490 88 C N 1.417 120.582 119.300 -0.226 0.000 2.456 88 C HA 0.394 4.854 4.460 -0.001 0.000 0.325 88 C C -1.262 173.560 174.990 -0.281 0.000 1.217 88 C CA -2.048 56.818 59.018 -0.253 0.000 1.687 88 C CB 1.606 29.196 27.740 -0.250 0.000 2.270 88 C HN 0.119 nan 8.230 nan 0.000 0.499 89 P HA 0.074 nan 4.420 nan 0.000 0.225 89 P C -0.720 176.329 177.300 -0.419 0.000 1.156 89 P CA 1.237 64.059 63.100 -0.464 0.000 0.787 89 P CB -0.033 31.303 31.700 -0.607 0.000 0.802 90 Y N -4.236 116.045 120.300 -0.031 0.000 2.638 90 Y HA 0.674 5.223 4.550 -0.001 0.000 0.335 90 Y C -3.071 172.815 175.900 -0.023 0.000 1.155 90 Y CA -3.590 54.487 58.100 -0.038 0.000 1.046 90 Y CB -0.354 38.090 38.460 -0.028 0.000 1.303 90 Y HN -0.388 nan 8.280 nan 0.000 0.460 91 P HA 0.205 nan 4.420 nan 0.000 0.269 91 P C -0.998 176.540 177.300 0.396 0.000 1.209 91 P CA 0.167 63.335 63.100 0.113 0.000 0.776 91 P CB 0.628 32.104 31.700 -0.373 0.000 0.876 92 L N 2.655 124.197 121.223 0.531 0.000 2.385 92 L HA 0.490 4.830 4.340 -0.001 0.000 0.273 92 L C -0.195 176.947 176.870 0.453 0.000 0.990 92 L CA -0.792 54.320 54.840 0.454 0.000 0.821 92 L CB 1.870 44.094 42.059 0.275 0.000 1.279 92 L HN 0.246 nan 8.230 nan 0.000 0.412 93 L N 2.688 124.041 121.223 0.217 0.000 2.264 93 L HA 0.628 4.968 4.340 -0.001 0.000 0.287 93 L C 0.402 177.270 176.870 -0.002 0.000 1.039 93 L CA -0.077 54.712 54.840 -0.085 0.000 0.829 93 L CB 1.002 42.856 42.059 -0.342 0.000 1.211 93 L HN 0.743 nan 8.230 nan 0.000 0.427 94 G N 2.949 111.759 108.800 0.017 0.000 2.642 94 G HA2 0.314 4.274 3.960 -0.001 0.000 0.291 94 G HA3 0.314 4.274 3.960 -0.001 0.000 0.291 94 G C 0.516 175.409 174.900 -0.011 0.000 1.345 94 G CA -0.586 44.533 45.100 0.032 0.000 1.043 94 G HN 0.677 nan 8.290 nan 0.000 0.528 95 R N -0.256 120.240 120.500 -0.007 0.000 2.152 95 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 95 R C 2.145 178.432 176.300 -0.022 0.000 1.117 95 R CA 1.631 57.721 56.100 -0.017 0.000 0.981 95 R CB -0.143 30.147 30.300 -0.017 0.000 0.870 95 R HN 0.714 nan 8.270 nan 0.000 0.451 96 D N 1.071 121.475 120.400 0.006 0.000 2.092 96 D HA -0.225 4.414 4.640 -0.001 0.000 0.193 96 D C 1.875 178.130 176.300 -0.075 0.000 0.994 96 D CA 1.176 55.203 54.000 0.046 0.000 0.828 96 D CB -0.626 40.311 40.800 0.228 0.000 0.963 96 D HN 0.208 nan 8.370 nan 0.000 0.450 97 L N -0.430 120.655 121.223 -0.230 0.000 2.109 97 L HA 0.006 4.346 4.340 -0.001 0.000 0.207 97 L C 2.685 179.431 176.870 -0.207 0.000 1.086 97 L CA 0.512 55.115 54.840 -0.394 0.000 0.760 97 L CB -0.161 41.560 42.059 -0.563 0.000 0.910 97 L HN 0.042 nan 8.230 nan 0.000 0.437 98 L N -0.849 120.292 121.223 -0.137 0.000 2.127 98 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 98 L C 2.428 179.260 176.870 -0.063 0.000 1.089 98 L CA 1.508 56.296 54.840 -0.086 0.000 0.757 98 L CB -0.654 41.375 42.059 -0.050 0.000 0.899 98 L HN 0.273 nan 8.230 nan 0.000 0.434 99 T N -1.104 113.417 114.554 -0.056 0.000 2.809 99 T HA -0.141 4.208 4.350 -0.001 0.000 0.260 99 T C 1.913 176.588 174.700 -0.042 0.000 1.039 99 T CA 0.829 62.907 62.100 -0.036 0.000 1.141 99 T CB -0.015 68.841 68.868 -0.021 0.000 0.869 99 T HN 0.177 nan 8.240 nan 0.000 0.437 100 K N 0.693 121.057 120.400 -0.060 0.000 2.089 100 K HA -0.061 4.258 4.320 -0.001 0.000 0.210 100 K C 1.900 178.463 176.600 -0.061 0.000 1.048 100 K CA 1.251 57.501 56.287 -0.061 0.000 0.926 100 K CB -0.280 32.165 32.500 -0.091 0.000 0.714 100 K HN 0.308 nan 8.250 nan 0.000 0.448 101 L N 0.088 121.266 121.223 -0.075 0.000 2.509 101 L HA 0.036 4.376 4.340 -0.001 0.000 0.222 101 L C 0.188 177.033 176.870 -0.042 0.000 1.123 101 L CA 0.174 54.977 54.840 -0.062 0.000 0.856 101 L CB -0.099 41.913 42.059 -0.078 0.000 0.985 101 L HN 0.118 nan 8.230 nan 0.000 0.456 102 K N 0.124 120.504 120.400 -0.034 0.000 3.096 102 K HA -0.183 4.137 4.320 -0.001 0.000 0.266 102 K C 0.311 176.902 176.600 -0.016 0.000 1.043 102 K CA 0.251 56.527 56.287 -0.019 0.000 0.758 102 K CB -1.578 30.914 32.500 -0.014 0.000 1.260 102 K HN 0.385 nan 8.250 nan 0.000 0.481 103 A N 1.177 123.982 122.820 -0.025 0.000 2.346 103 A HA 0.325 4.645 4.320 -0.001 0.000 0.252 103 A C 0.205 177.793 177.584 0.007 0.000 1.089 103 A CA 0.088 52.111 52.037 -0.024 0.000 0.797 103 A CB 0.426 19.401 19.000 -0.043 0.000 1.047 103 A HN 0.339 nan 8.150 nan 0.000 0.494 104 Q N -0.245 119.566 119.800 0.018 0.000 2.372 104 Q HA 0.611 4.951 4.340 -0.001 0.000 0.273 104 Q C -1.573 174.482 176.000 0.092 0.000 1.078 104 Q CA -0.335 55.528 55.803 0.101 0.000 0.806 104 Q CB 2.425 31.292 28.738 0.215 0.000 1.332 104 Q HN 0.648 nan 8.270 nan 0.000 0.435 105 I N 1.876 122.541 120.570 0.157 0.000 2.382 105 I HA 0.339 4.509 4.170 -0.001 0.000 0.286 105 I C -0.568 175.646 176.117 0.162 0.000 1.002 105 I CA -0.506 60.827 61.300 0.056 0.000 1.135 105 I CB 1.111 39.108 38.000 -0.006 0.000 1.288 105 I HN 0.463 nan 8.210 nan 0.000 0.448 106 H N 5.985 124.933 119.070 -0.203 0.000 2.481 106 H HA 0.401 4.957 4.556 0.000 0.000 0.333 106 H C -1.118 174.044 175.328 -0.277 0.000 1.066 106 H CA -0.766 55.212 56.048 -0.118 0.000 1.209 106 H CB 1.741 31.461 29.762 -0.069 0.000 1.445 106 H HN 0.360 nan 8.280 nan 0.000 0.488 107 F N 2.056 122.059 119.950 0.090 0.000 2.404 107 F HA 0.126 4.652 4.527 -0.001 0.000 0.345 107 F C 0.849 176.674 175.800 0.042 0.000 1.110 107 F CA -0.355 57.676 58.000 0.051 0.000 1.130 107 F CB 1.254 40.269 39.000 0.025 0.000 1.129 107 F HN 0.572 nan 8.300 nan 0.000 0.500 108 E N 1.190 121.481 120.200 0.152 0.000 2.803 108 E HA 0.438 4.787 4.350 -0.001 0.000 0.250 108 E C 1.427 178.111 176.600 0.139 0.000 1.102 108 E CA 0.048 56.520 56.400 0.121 0.000 1.017 108 E CB 0.725 30.464 29.700 0.066 0.000 1.346 108 E HN 0.533 nan 8.360 nan 0.000 0.532 109 G N -0.596 108.257 108.800 0.087 0.000 2.432 109 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.219 109 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.219 109 G C 0.921 175.866 174.900 0.075 0.000 1.135 109 G CA 1.336 46.478 45.100 0.071 0.000 0.767 109 G HN 0.402 nan 8.290 nan 0.000 0.550 110 S N -1.490 114.254 115.700 0.073 0.000 2.846 110 S HA 0.614 5.084 4.470 -0.001 0.000 0.249 110 S C 0.524 175.165 174.600 0.069 0.000 1.028 110 S CA 0.459 58.696 58.200 0.062 0.000 1.043 110 S CB 0.851 64.074 63.200 0.037 0.000 0.990 110 S HN 1.089 nan 8.310 nan 0.000 0.564 111 G N 0.295 109.157 108.800 0.102 0.000 2.360 111 G HA2 0.651 4.610 3.960 -0.001 0.000 0.276 111 G HA3 0.651 4.610 3.960 -0.001 0.000 0.276 111 G C -1.598 173.312 174.900 0.017 0.000 1.256 111 G CA -0.017 45.124 45.100 0.068 0.000 0.890 111 G HN 1.216 nan 8.290 nan 0.000 0.486 112 A N -1.261 121.483 122.820 -0.126 0.000 2.601 112 A HA 0.812 5.132 4.320 -0.001 0.000 0.291 112 A C -1.719 175.723 177.584 -0.236 0.000 1.075 112 A CA -0.430 51.395 52.037 -0.353 0.000 0.671 112 A CB 1.961 20.484 19.000 -0.794 0.000 1.277 112 A HN 0.714 nan 8.150 nan 0.000 0.417 113 Q N 0.299 119.953 119.800 -0.243 0.000 2.347 113 Q HA 0.563 4.902 4.340 -0.001 0.000 0.271 113 Q C -1.275 174.598 176.000 -0.212 0.000 1.064 113 Q CA -0.638 55.053 55.803 -0.186 0.000 0.800 113 Q CB 2.315 30.957 28.738 -0.160 0.000 1.304 113 Q HN 0.585 nan 8.270 nan 0.000 0.438 114 V N 2.042 121.855 119.914 -0.167 0.000 2.398 114 V HA 0.615 4.735 4.120 -0.001 0.000 0.286 114 V C -0.030 175.975 176.094 -0.148 0.000 1.026 114 V CA -0.569 61.645 62.300 -0.143 0.000 0.868 114 V CB 1.692 33.456 31.823 -0.098 0.000 0.982 114 V HN 0.518 nan 8.190 nan 0.000 0.443 115 V N 2.924 122.736 119.914 -0.169 0.000 3.130 115 V HA 0.849 4.968 4.120 -0.001 0.000 0.310 115 V C 0.584 176.611 176.094 -0.112 0.000 1.158 115 V CA -0.124 62.069 62.300 -0.179 0.000 1.029 115 V CB 2.661 34.275 31.823 -0.347 0.000 1.057 115 V HN 0.940 nan 8.190 nan 0.000 0.436 116 G N 1.284 110.033 108.800 -0.084 0.000 2.535 116 G HA2 0.457 4.417 3.960 -0.001 0.000 0.303 116 G HA3 0.457 4.417 3.960 -0.001 0.000 0.303 116 G C -1.750 173.131 174.900 -0.032 0.000 1.237 116 G CA -0.915 44.155 45.100 -0.050 0.000 0.986 116 G HN 0.549 nan 8.290 nan 0.000 0.494 117 P HA -0.068 nan 4.420 nan 0.000 0.226 117 P C 0.726 178.028 177.300 0.005 0.000 1.146 117 P CA 1.229 64.328 63.100 -0.001 0.000 0.773 117 P CB 0.165 31.861 31.700 -0.005 0.000 0.772 118 M N -2.222 117.375 119.600 -0.005 0.000 2.603 118 M HA 0.357 4.836 4.480 -0.001 0.000 0.380 118 M C 0.843 177.138 176.300 -0.008 0.000 1.158 118 M CA 0.333 55.632 55.300 -0.001 0.000 0.921 118 M CB 0.759 33.356 32.600 -0.004 0.000 1.417 118 M HN 0.038 nan 8.290 nan 0.000 0.523 119 G N 0.224 109.010 108.800 -0.024 0.000 2.195 119 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.246 119 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.246 119 G C 0.032 174.880 174.900 -0.086 0.000 0.984 119 G CA 0.242 45.309 45.100 -0.054 0.000 0.633 119 G HN 0.523 nan 8.290 nan 0.000 0.525 120 Q N 1.147 120.909 119.800 -0.064 0.000 2.332 120 Q HA 0.481 4.820 4.340 -0.001 0.000 0.263 120 Q C -2.741 173.211 176.000 -0.079 0.000 0.979 120 Q CA -1.871 53.896 55.803 -0.060 0.000 0.885 120 Q CB 0.928 29.643 28.738 -0.038 0.000 1.218 120 Q HN 0.251 nan 8.270 nan 0.000 0.405 121 P HA 0.006 nan 4.420 nan 0.000 0.266 121 P C 0.333 177.600 177.300 -0.053 0.000 1.195 121 P CA 0.100 63.154 63.100 -0.076 0.000 0.768 121 P CB 0.531 32.196 31.700 -0.060 0.000 0.838 122 L N 0.893 122.084 121.223 -0.054 0.000 2.270 122 L HA 0.005 4.345 4.340 -0.001 0.000 0.210 122 L C 1.524 178.387 176.870 -0.011 0.000 1.104 122 L CA 0.693 55.513 54.840 -0.034 0.000 0.804 122 L CB -0.303 41.730 42.059 -0.043 0.000 0.937 122 L HN 0.486 nan 8.230 nan 0.000 0.450 123 Q N 0.241 120.035 119.800 -0.011 0.000 2.364 123 Q HA 0.052 4.392 4.340 -0.001 0.000 0.267 123 Q C 0.539 176.544 176.000 0.009 0.000 0.999 123 Q CA -0.135 55.674 55.803 0.009 0.000 0.886 123 Q CB 1.623 30.363 28.738 0.003 0.000 1.243 123 Q HN 0.051 nan 8.270 nan 0.000 0.415 124 V N 4.017 123.945 119.914 0.023 0.000 2.922 124 V HA 0.040 4.160 4.120 -0.001 0.000 0.242 124 V C 1.239 177.340 176.094 0.011 0.000 1.094 124 V CA 0.227 62.538 62.300 0.020 0.000 1.106 124 V CB -0.434 31.411 31.823 0.036 0.000 0.799 124 V HN 0.694 nan 8.190 nan 0.000 0.474 125 L N 0.000 121.230 121.223 0.012 0.000 2.949 125 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 125 L CA 0.000 54.842 54.840 0.003 0.000 0.813 125 L CB 0.000 42.060 42.059 0.002 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502