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 3izb_1_P DATA FIRST_RESID 39 DATA SEQUENCE GLGFKTPKTA IEGSYIDKKC PFTGLVSIRG KILTGTVVST KMHRTIVIRR DATA SEQUENCE AYLHYIPKYN RYEKRHKNVP VHVSPAFRVQ VGDIV 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 39 G C 0.000 174.960 174.900 0.099 0.000 0.946 39 G CA 0.000 45.134 45.100 0.057 0.000 0.502 40 L N 0.506 121.754 121.223 0.042 0.000 2.475 40 L HA 0.690 5.030 4.340 0.000 0.000 0.212 40 L C 1.007 177.929 176.870 0.087 0.000 1.204 40 L CA 0.304 55.176 54.840 0.055 0.000 0.843 40 L CB 0.221 42.281 42.059 0.003 0.000 1.360 40 L HN 0.389 nan 8.230 nan 0.000 0.527 41 G N -0.465 108.399 108.800 0.107 0.000 2.312 41 G HA2 0.155 4.115 3.960 0.000 0.000 0.322 41 G HA3 0.155 4.115 3.960 0.000 0.000 0.322 41 G C -1.683 173.310 174.900 0.155 0.000 1.645 41 G CA -0.897 44.286 45.100 0.139 0.000 0.919 41 G HN 0.310 nan 8.290 nan 0.000 0.699 42 F N 1.519 121.493 119.950 0.040 0.000 2.378 42 F HA 0.809 5.336 4.527 0.000 0.000 0.325 42 F C 0.465 176.297 175.800 0.053 0.000 1.097 42 F CA -0.507 57.516 58.000 0.038 0.000 1.079 42 F CB 1.362 40.384 39.000 0.037 0.000 1.240 42 F HN 0.432 nan 8.300 nan 0.000 0.519 43 K N 1.902 121.931 120.400 -0.619 0.000 2.203 43 K HA 0.474 4.794 4.320 0.000 0.000 0.251 43 K C -1.029 175.425 176.600 -0.242 0.000 0.944 43 K CA -0.919 55.202 56.287 -0.276 0.000 0.829 43 K CB 2.006 34.380 32.500 -0.210 0.000 1.125 43 K HN 0.645 nan 8.250 nan 0.000 0.430 44 T N 2.134 116.701 114.554 0.022 0.000 2.876 44 T HA 0.492 4.842 4.350 0.000 0.000 0.289 44 T C -2.773 171.899 174.700 -0.048 0.000 1.014 44 T CA -2.407 59.715 62.100 0.036 0.000 0.986 44 T CB 1.401 70.326 68.868 0.095 0.000 1.021 44 T HN 0.292 nan 8.240 nan 0.000 0.458 45 P HA 0.515 nan 4.420 nan 0.000 0.277 45 P C -1.107 176.020 177.300 -0.289 0.000 1.240 45 P CA -0.450 62.322 63.100 -0.547 0.000 0.798 45 P CB 0.828 32.115 31.700 -0.688 0.000 0.979 46 K N -0.355 119.869 120.400 -0.293 0.000 2.615 46 K HA 0.522 4.842 4.320 0.000 0.000 0.291 46 K C -0.961 175.530 176.600 -0.182 0.000 1.017 46 K CA -0.617 55.552 56.287 -0.198 0.000 0.882 46 K CB 1.649 34.050 32.500 -0.164 0.000 1.522 46 K HN 0.345 nan 8.250 nan 0.000 0.412 47 T N -0.188 114.288 114.554 -0.131 0.000 2.912 47 T HA 0.618 4.968 4.350 0.000 0.000 0.288 47 T C -1.278 173.398 174.700 -0.041 0.000 1.030 47 T CA -0.483 61.579 62.100 -0.063 0.000 1.020 47 T CB 1.285 70.131 68.868 -0.037 0.000 1.056 47 T HN 0.587 nan 8.240 nan 0.000 0.480 48 A N 3.107 125.958 122.820 0.052 0.000 2.310 48 A HA 0.615 4.935 4.320 0.000 0.000 0.300 48 A C 1.648 179.257 177.584 0.041 0.000 1.269 48 A CA -0.006 52.074 52.037 0.072 0.000 0.909 48 A CB -0.712 18.428 19.000 0.234 0.000 1.144 48 A HN 1.167 nan 8.150 nan 0.000 0.540 49 I N 1.240 121.814 120.570 0.006 0.000 2.252 49 I HA 0.363 4.533 4.170 0.000 0.000 0.245 49 I C 1.323 177.455 176.117 0.025 0.000 1.102 49 I CA 2.960 64.264 61.300 0.006 0.000 1.385 49 I CB -1.481 nan 38.000 nan 0.000 1.064 49 I HN 1.048 nan 8.210 nan 0.000 0.414 50 E N -2.921 117.302 120.200 0.038 0.000 2.587 50 E HA 0.551 4.901 4.350 0.000 0.000 0.115 50 E C 1.418 178.045 176.600 0.045 0.000 1.219 50 E CA 0.430 56.854 56.400 0.040 0.000 0.816 50 E CB -0.088 nan 29.700 nan 0.000 2.119 50 E HN 2.061 nan 8.360 nan 0.000 0.503 51 G N -2.027 106.795 108.800 0.036 0.000 2.284 51 G HA2 0.359 4.319 3.960 0.000 0.000 0.201 51 G HA3 0.359 4.319 3.960 0.000 0.000 0.201 51 G C 0.747 175.603 174.900 -0.074 0.000 0.998 51 G CA 0.903 45.991 45.100 -0.020 0.000 0.651 51 G HN 1.883 nan 8.290 nan 0.000 0.489 52 S N -0.522 115.162 115.700 -0.028 0.000 2.217 52 S HA 0.764 5.234 4.470 0.000 0.000 0.168 52 S C -0.237 174.356 174.600 -0.011 0.000 1.526 52 S CA 0.364 58.542 58.200 -0.037 0.000 1.150 52 S CB -0.189 nan 63.200 nan 0.000 1.158 52 S HN 2.027 nan 8.310 nan 0.000 0.473 53 Y N -0.292 120.011 120.300 0.005 0.000 2.535 53 Y HA 0.750 5.300 4.550 0.000 0.000 0.341 53 Y C -0.415 175.501 175.900 0.027 0.000 1.041 53 Y CA -0.993 57.118 58.100 0.018 0.000 1.307 53 Y CB -0.345 nan 38.460 nan 0.000 1.095 53 Y HN 1.394 nan 8.280 nan 0.000 0.534 54 I N -0.746 119.833 120.570 0.015 0.000 3.004 54 I HA 0.894 5.064 4.170 0.000 0.000 0.305 54 I C 0.092 176.207 176.117 -0.004 0.000 1.312 54 I CA -0.575 60.725 61.300 0.001 0.000 0.992 54 I CB 1.061 nan 38.000 nan 0.000 1.282 54 I HN 2.524 nan 8.210 nan 0.000 0.449 55 D N 0.238 120.630 120.400 -0.014 0.000 10.615 55 D HA 0.546 5.187 4.640 0.000 0.000 0.361 55 D C -0.041 176.236 176.300 -0.040 0.000 3.007 55 D CA 1.604 55.589 54.000 -0.024 0.000 2.426 55 D CB -1.085 nan 40.800 nan 0.000 1.099 55 D HN 3.192 nan 8.370 nan 0.000 1.009 56 K N -0.973 119.390 120.400 -0.061 0.000 2.688 56 K HA 0.856 5.176 4.320 0.000 0.000 0.270 56 K C -0.156 176.397 176.600 -0.079 0.000 1.013 56 K CA 0.911 57.163 56.287 -0.059 0.000 0.924 56 K CB 0.084 nan 32.500 nan 0.000 1.378 56 K HN 2.107 nan 8.250 nan 0.000 0.402 57 K N -0.590 119.774 120.400 -0.061 0.000 2.098 57 K HA 0.842 5.162 4.320 0.000 0.000 0.261 57 K C 1.196 177.766 176.600 -0.049 0.000 0.987 57 K CA 0.287 56.537 56.287 -0.062 0.000 0.916 57 K CB 0.639 nan 32.500 nan 0.000 1.039 57 K HN 1.922 nan 8.250 nan 0.000 0.455 58 C N 1.786 121.059 119.300 -0.045 0.000 2.403 58 C HA 0.496 4.956 4.460 0.000 0.000 0.380 58 C C -0.876 174.079 174.990 -0.058 0.000 1.490 58 C CA 0.569 59.563 59.018 -0.040 0.000 2.457 58 C CB 0.001 nan 27.740 nan 0.000 2.341 58 C HN 0.722 nan 8.230 nan 0.000 0.626 59 P HA 0.291 nan 4.420 nan 0.000 0.341 59 P C 0.195 177.310 177.300 -0.308 0.000 1.407 59 P CA -0.262 62.820 63.100 -0.030 0.000 0.837 59 P CB -0.414 31.374 31.700 0.147 0.000 2.024 60 F N -1.527 118.465 119.950 0.069 0.000 2.640 60 F HA 0.382 4.909 4.527 0.000 0.000 0.329 60 F C 0.616 176.444 175.800 0.047 0.000 1.224 60 F CA -0.082 57.955 58.000 0.062 0.000 1.373 60 F CB -1.031 37.987 39.000 0.031 0.000 1.129 60 F HN 0.102 nan 8.300 nan 0.000 0.610 61 T N -0.510 114.126 114.554 0.138 0.000 2.841 61 T HA 0.673 5.023 4.350 0.000 0.000 0.296 61 T C -0.643 174.134 174.700 0.130 0.000 1.166 61 T CA -0.283 61.870 62.100 0.088 0.000 1.007 61 T CB 1.265 70.157 68.868 0.040 0.000 1.253 61 T HN 1.161 nan 8.240 nan 0.000 0.511 62 G N 1.724 110.576 108.800 0.087 0.000 2.415 62 G HA2 0.672 4.632 3.960 0.000 0.000 0.327 62 G HA3 0.672 4.632 3.960 0.000 0.000 0.327 62 G C -1.109 173.782 174.900 -0.015 0.000 1.182 62 G CA -0.839 44.284 45.100 0.039 0.000 0.924 62 G HN 0.870 nan 8.290 nan 0.000 0.470 63 L N 1.320 122.509 121.223 -0.056 0.000 2.349 63 L HA 0.728 5.068 4.340 0.000 0.000 0.278 63 L C -0.184 176.622 176.870 -0.106 0.000 0.996 63 L CA -1.309 53.475 54.840 -0.094 0.000 0.825 63 L CB 1.680 43.657 42.059 -0.137 0.000 1.243 63 L HN 0.310 nan 8.230 nan 0.000 0.412 64 V N 2.926 122.754 119.914 -0.142 0.000 2.509 64 V HA 0.707 4.827 4.120 0.000 0.000 0.284 64 V C 0.314 176.232 176.094 -0.293 0.000 1.047 64 V CA 0.260 62.414 62.300 -0.243 0.000 0.952 64 V CB 1.815 33.446 31.823 -0.320 0.000 0.988 64 V HN 1.039 nan 8.190 nan 0.000 0.469 65 S N 6.897 122.430 115.700 -0.279 0.000 2.600 65 S HA 0.719 5.189 4.470 0.000 0.000 0.300 65 S C -0.658 173.873 174.600 -0.116 0.000 1.087 65 S CA -0.738 57.361 58.200 -0.168 0.000 0.965 65 S CB 1.929 65.094 63.200 -0.059 0.000 1.089 65 S HN 0.941 nan 8.310 nan 0.000 0.496 66 I N 1.875 122.468 120.570 0.039 0.000 2.474 66 I HA 0.666 4.836 4.170 0.000 0.000 0.294 66 I C -0.699 175.486 176.117 0.113 0.000 1.005 66 I CA -0.925 60.514 61.300 0.231 0.000 1.113 66 I CB 1.338 39.501 38.000 0.271 0.000 1.289 66 I HN 1.009 nan 8.210 nan 0.000 0.436 67 R N 5.285 125.855 120.500 0.115 0.000 2.836 67 R HA 0.929 5.269 4.340 0.000 0.000 0.269 67 R C -1.099 175.235 176.300 0.058 0.000 1.010 67 R CA -1.091 55.055 56.100 0.076 0.000 0.930 67 R CB 1.845 32.187 30.300 0.069 0.000 1.218 67 R HN 0.671 nan 8.270 nan 0.000 0.473 68 G N 0.627 109.453 108.800 0.044 0.000 2.718 68 G HA2 0.540 4.500 3.960 0.000 0.000 0.295 68 G HA3 0.540 4.500 3.960 0.000 0.000 0.295 68 G C -1.743 173.172 174.900 0.026 0.000 1.421 68 G CA -1.064 44.054 45.100 0.029 0.000 0.902 68 G HN 0.738 nan 8.290 nan 0.000 0.501 69 K N 0.106 120.516 120.400 0.018 0.000 2.509 69 K HA 0.719 5.040 4.320 0.000 0.000 0.266 69 K C -1.213 175.394 176.600 0.011 0.000 0.987 69 K CA -1.060 55.237 56.287 0.016 0.000 0.868 69 K CB 2.791 35.300 32.500 0.014 0.000 1.421 69 K HN 0.453 nan 8.250 nan 0.000 0.444 70 I N 2.510 123.086 120.570 0.010 0.000 2.371 70 I HA 0.131 4.302 4.170 0.000 0.000 0.290 70 I C -0.908 175.213 176.117 0.005 0.000 1.028 70 I CA -1.095 60.209 61.300 0.007 0.000 1.345 70 I CB 0.700 38.705 38.000 0.008 0.000 1.407 70 I HN 0.549 nan 8.210 nan 0.000 0.501 71 L N 7.262 128.488 121.223 0.004 0.000 2.371 71 L HA 0.289 4.630 4.340 0.000 0.000 0.272 71 L C 0.485 177.356 176.870 0.002 0.000 1.124 71 L CA 0.509 55.351 54.840 0.002 0.000 0.816 71 L CB 1.462 43.521 42.059 0.001 0.000 1.129 71 L HN 0.585 nan 8.230 nan 0.000 0.448 72 T N 2.568 117.123 114.554 0.002 0.000 2.899 72 T HA 0.554 4.904 4.350 0.000 0.000 0.295 72 T C 0.631 175.332 174.700 0.001 0.000 1.033 72 T CA 0.532 62.633 62.100 0.001 0.000 1.084 72 T CB 0.494 69.363 68.868 0.001 0.000 0.979 72 T HN 1.019 nan 8.240 nan 0.000 0.532 73 G N 2.740 111.541 108.800 0.001 0.000 3.299 73 G HA2 -0.298 3.662 3.960 0.000 0.000 0.251 73 G HA3 -0.298 3.662 3.960 0.000 0.000 0.251 73 G C 1.210 176.111 174.900 0.000 0.000 1.741 73 G CA 0.815 45.915 45.100 0.000 0.000 1.151 73 G HN 0.927 nan 8.290 nan 0.000 0.561 74 T N 0.507 115.061 114.554 -0.000 0.000 2.788 74 T HA 0.123 4.473 4.350 0.000 0.000 0.268 74 T C 1.897 176.598 174.700 0.000 0.000 1.044 74 T CA 3.246 65.346 62.100 -0.000 0.000 1.139 74 T CB -0.438 68.430 68.868 -0.001 0.000 0.867 74 T HN 1.879 nan 8.240 nan 0.000 0.454 75 V N -0.862 119.053 119.914 0.001 0.000 2.831 75 V HA -0.187 3.933 4.120 0.000 0.000 0.160 75 V C 0.487 176.582 176.094 0.002 0.000 0.520 75 V CA 0.681 62.982 62.300 0.002 0.000 1.236 75 V CB -2.521 29.303 31.823 0.002 0.000 1.392 75 V HN 0.397 nan 8.190 nan 0.000 1.091 76 V N 1.005 120.919 119.914 0.001 0.000 2.583 76 V HA 0.447 4.567 4.120 0.000 0.000 0.287 76 V C 0.950 177.044 176.094 0.001 0.000 1.051 76 V CA 0.352 62.652 62.300 0.001 0.000 1.010 76 V CB 1.597 33.419 31.823 -0.001 0.000 0.988 76 V HN 0.454 nan 8.190 nan 0.000 0.478 77 S N 2.734 118.435 115.700 0.002 0.000 2.565 77 S HA 0.388 4.858 4.470 0.000 0.000 0.276 77 S C 0.236 174.835 174.600 -0.002 0.000 1.326 77 S CA -0.240 57.962 58.200 0.002 0.000 1.045 77 S CB 1.177 64.381 63.200 0.006 0.000 0.918 77 S HN 0.953 nan 8.310 nan 0.000 0.505 78 T N 2.588 117.141 114.554 -0.003 0.000 2.887 78 T HA 0.476 4.827 4.350 0.000 0.000 0.288 78 T C -1.243 173.451 174.700 -0.010 0.000 1.021 78 T CA -0.965 61.129 62.100 -0.010 0.000 1.000 78 T CB 0.469 69.331 68.868 -0.010 0.000 1.034 78 T HN 0.312 nan 8.240 nan 0.000 0.467 79 K N 3.998 124.382 120.400 -0.026 0.000 2.207 79 K HA 0.570 4.890 4.320 0.000 0.000 0.255 79 K C -0.643 175.930 176.600 -0.045 0.000 0.941 79 K CA -0.610 55.660 56.287 -0.029 0.000 0.825 79 K CB 1.911 34.380 32.500 -0.050 0.000 1.119 79 K HN 0.686 nan 8.250 nan 0.000 0.430 80 M N 2.735 122.329 119.600 -0.010 0.000 2.259 80 M HA 0.276 4.757 4.480 0.000 0.000 0.304 80 M C -0.655 175.701 176.300 0.094 0.000 1.019 80 M CA -0.727 54.581 55.300 0.013 0.000 0.922 80 M CB 1.718 34.334 32.600 0.027 0.000 1.600 80 M HN 0.437 nan 8.290 nan 0.000 0.433 81 H N 1.842 120.919 119.070 0.010 0.000 2.499 81 H HA 0.694 5.250 4.556 0.000 0.000 0.352 81 H C -0.755 174.581 175.328 0.013 0.000 1.237 81 H CA -0.522 55.531 56.048 0.009 0.000 1.343 81 H CB 1.358 31.123 29.762 0.006 0.000 1.578 81 H HN 0.545 nan 8.280 nan 0.000 0.577 82 R N -0.005 120.569 120.500 0.123 0.000 2.604 82 R HA 0.324 4.664 4.340 0.000 0.000 0.270 82 R C -1.312 174.990 176.300 0.003 0.000 1.052 82 R CA -0.467 55.670 56.100 0.062 0.000 0.902 82 R CB 1.972 32.305 30.300 0.054 0.000 1.233 82 R HN 0.667 nan 8.270 nan 0.000 0.455 83 T N 3.587 118.139 114.554 -0.003 0.000 2.856 83 T HA 0.632 4.982 4.350 0.000 0.000 0.283 83 T C -0.865 173.806 174.700 -0.047 0.000 1.008 83 T CA -0.574 61.503 62.100 -0.038 0.000 0.997 83 T CB 0.801 69.649 68.868 -0.034 0.000 0.992 83 T HN 0.480 nan 8.240 nan 0.000 0.454 84 I N 3.768 124.301 120.570 -0.061 0.000 2.730 84 I HA 0.605 4.775 4.170 0.000 0.000 0.298 84 I C -1.030 175.040 176.117 -0.079 0.000 1.089 84 I CA -0.999 60.254 61.300 -0.078 0.000 1.041 84 I CB 2.156 40.136 38.000 -0.033 0.000 1.235 84 I HN 0.361 nan 8.210 nan 0.000 0.423 85 V N 7.581 127.430 119.914 -0.108 0.000 2.406 85 V HA 0.344 4.464 4.120 0.000 0.000 0.272 85 V C 0.158 176.258 176.094 0.010 0.000 1.043 85 V CA -0.263 62.015 62.300 -0.037 0.000 0.915 85 V CB 1.131 32.892 31.823 -0.104 0.000 0.988 85 V HN 0.459 nan 8.190 nan 0.000 0.466 86 I N 5.321 125.918 120.570 0.045 0.000 2.437 86 I HA 0.470 4.640 4.170 0.000 0.000 0.298 86 I C 0.330 176.533 176.117 0.145 0.000 0.984 86 I CA -0.733 60.605 61.300 0.064 0.000 1.214 86 I CB 1.019 39.014 38.000 -0.008 0.000 1.365 86 I HN 0.497 nan 8.210 nan 0.000 0.469 87 R N 6.345 126.955 120.500 0.182 0.000 2.298 87 R HA 0.298 4.638 4.340 0.000 0.000 0.310 87 R C -0.621 175.874 176.300 0.324 0.000 1.068 87 R CA -0.222 56.017 56.100 0.231 0.000 0.957 87 R CB 0.636 31.059 30.300 0.204 0.000 1.003 87 R HN 0.536 nan 8.270 nan 0.000 0.454 88 R N 2.110 122.802 120.500 0.320 0.000 2.860 88 R HA 0.234 4.574 4.340 0.000 0.000 0.282 88 R C 0.887 177.366 176.300 0.298 0.000 1.408 88 R CA -0.168 56.189 56.100 0.429 0.000 1.636 88 R CB 1.108 31.583 30.300 0.291 0.000 1.187 88 R HN 0.687 nan 8.270 nan 0.000 0.611 89 A N 0.917 123.877 122.820 0.233 0.000 1.933 89 A HA -0.186 4.134 4.320 0.000 0.000 0.218 89 A C 1.157 178.759 177.584 0.030 0.000 1.175 89 A CA 1.250 53.301 52.037 0.023 0.000 0.628 89 A CB -0.303 18.570 19.000 -0.213 0.000 0.814 89 A HN 0.579 nan 8.150 nan 0.000 0.444 90 Y N -1.204 119.175 120.300 0.132 0.000 2.181 90 Y HA 0.201 4.751 4.550 0.000 0.000 0.288 90 Y C 1.167 177.230 175.900 0.272 0.000 1.146 90 Y CA 0.667 58.875 58.100 0.181 0.000 1.164 90 Y CB -0.717 37.850 38.460 0.178 0.000 0.982 90 Y HN 0.215 nan 8.280 nan 0.000 0.515 91 L N -2.358 119.128 121.223 0.438 0.000 5.532 91 L HA -0.394 3.946 4.340 0.000 0.000 0.285 91 L C 0.154 177.235 176.870 0.352 0.000 1.086 91 L CA 0.792 55.782 54.840 0.251 0.000 1.234 91 L CB -0.913 41.133 42.059 -0.022 0.000 2.011 91 L HN 0.536 nan 8.230 nan 0.000 0.838 92 H N -3.027 116.134 119.070 0.152 0.000 2.903 92 H HA -0.177 4.379 4.556 0.000 0.000 0.285 92 H C -0.841 174.460 175.328 -0.044 0.000 1.231 92 H CA 1.137 57.232 56.048 0.078 0.000 1.135 92 H CB -1.468 28.361 29.762 0.111 0.000 1.328 92 H HN 0.377 nan 8.280 nan 0.000 0.388 93 Y N 0.324 120.661 120.300 0.062 0.000 2.341 93 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 93 Y C -0.150 175.761 175.900 0.018 0.000 0.965 93 Y CA -1.070 57.004 58.100 -0.043 0.000 1.108 93 Y CB 0.747 39.066 38.460 -0.235 0.000 1.180 93 Y HN 0.141 nan 8.280 nan 0.000 0.458 94 I N 7.284 127.540 120.570 -0.523 0.000 2.863 94 I HA 0.483 4.653 4.170 0.000 0.000 0.311 94 I C -2.272 173.814 176.117 -0.052 0.000 1.026 94 I CA -2.597 58.578 61.300 -0.208 0.000 1.077 94 I CB 1.970 39.779 38.000 -0.318 0.000 1.262 94 I HN 0.466 nan 8.210 nan 0.000 0.461 95 P HA 0.082 nan 4.420 nan 0.000 0.272 95 P C -0.957 176.362 177.300 0.031 0.000 1.240 95 P CA -0.281 62.846 63.100 0.045 0.000 0.791 95 P CB 0.277 31.982 31.700 0.008 0.000 0.978 96 K N -1.941 118.499 120.400 0.067 0.000 3.096 96 K HA -0.235 4.085 4.320 0.000 0.000 0.266 96 K C -1.058 175.612 176.600 0.117 0.000 1.043 96 K CA 0.898 57.218 56.287 0.055 0.000 0.758 96 K CB -2.609 29.895 32.500 0.006 0.000 1.260 96 K HN 0.274 nan 8.250 nan 0.000 0.481 97 Y N 1.429 121.736 120.300 0.011 0.000 2.409 97 Y HA 0.491 5.041 4.550 0.000 0.000 0.343 97 Y C -0.455 175.491 175.900 0.076 0.000 0.973 97 Y CA -2.291 55.817 58.100 0.013 0.000 1.064 97 Y CB 1.607 40.006 38.460 -0.102 0.000 1.207 97 Y HN 0.234 nan 8.280 nan 0.000 0.452 98 N N 4.808 123.595 118.700 0.145 0.000 2.518 98 N HA 0.469 5.209 4.740 0.000 0.000 0.283 98 N C -0.433 174.984 175.510 -0.154 0.000 1.119 98 N CA -0.592 52.432 53.050 -0.043 0.000 0.983 98 N CB 0.989 39.437 38.487 -0.066 0.000 1.139 98 N HN 0.522 nan 8.380 nan 0.000 0.465 99 R N 1.373 121.745 120.500 -0.213 0.000 2.831 99 R HA 0.402 4.743 4.340 0.000 0.000 0.266 99 R C -1.832 174.332 176.300 -0.227 0.000 1.051 99 R CA -0.541 55.453 56.100 -0.177 0.000 0.943 99 R CB 0.218 30.331 30.300 -0.312 0.000 1.228 99 R HN 0.495 nan 8.270 nan 0.000 0.467 100 Y N 0.373 120.620 120.300 -0.090 0.000 2.352 100 Y HA 0.336 4.886 4.550 0.000 0.000 0.339 100 Y C -0.048 175.819 175.900 -0.055 0.000 0.992 100 Y CA -0.678 57.377 58.100 -0.075 0.000 1.100 100 Y CB 1.846 40.260 38.460 -0.076 0.000 1.192 100 Y HN 0.608 nan 8.280 nan 0.000 0.458 101 E N 1.549 121.807 120.200 0.097 0.000 2.179 101 E HA 0.621 4.971 4.350 0.000 0.000 0.275 101 E C -1.400 175.247 176.600 0.078 0.000 0.945 101 E CA -1.171 55.268 56.400 0.065 0.000 0.792 101 E CB 2.213 31.927 29.700 0.023 0.000 1.125 101 E HN 0.450 nan 8.360 nan 0.000 0.397 102 K N 1.846 122.290 120.400 0.073 0.000 2.318 102 K HA 0.403 4.723 4.320 0.000 0.000 0.249 102 K C -0.692 175.970 176.600 0.104 0.000 0.942 102 K CA -1.085 55.240 56.287 0.063 0.000 0.808 102 K CB 1.623 34.133 32.500 0.017 0.000 1.189 102 K HN 0.521 nan 8.250 nan 0.000 0.428 103 R N 2.204 122.784 120.500 0.134 0.000 2.590 103 R HA 0.107 4.447 4.340 0.000 0.000 0.274 103 R C -0.505 175.917 176.300 0.204 0.000 1.061 103 R CA 0.337 56.529 56.100 0.153 0.000 1.081 103 R CB 0.395 30.785 30.300 0.150 0.000 0.984 103 R HN 0.679 nan 8.270 nan 0.000 0.448 104 H N 1.442 120.547 119.070 0.059 0.000 2.959 104 H HA 0.269 4.825 4.556 0.000 0.000 0.296 104 H C -0.877 174.477 175.328 0.045 0.000 1.421 104 H CA -0.993 55.084 56.048 0.048 0.000 1.206 104 H CB 1.567 31.357 29.762 0.047 0.000 1.891 104 H HN 0.400 nan 8.280 nan 0.000 0.573 105 K N 0.703 120.667 120.400 -0.726 0.000 2.276 105 K HA 0.028 4.348 4.320 0.000 0.000 0.259 105 K C -0.777 175.690 176.600 -0.220 0.000 1.001 105 K CA -0.186 55.849 56.287 -0.420 0.000 0.927 105 K CB 0.301 32.484 32.500 -0.528 0.000 0.969 105 K HN 0.404 nan 8.250 nan 0.000 0.490 106 N N 1.651 120.288 118.700 -0.104 0.000 2.401 106 N HA 0.029 4.769 4.740 0.000 0.000 0.255 106 N C 0.684 176.169 175.510 -0.043 0.000 1.110 106 N CA -0.245 52.782 53.050 -0.039 0.000 0.949 106 N CB 1.307 39.791 38.487 -0.005 0.000 1.110 106 N HN 0.258 nan 8.380 nan 0.000 0.490 107 V N 2.378 122.279 119.914 -0.021 0.000 2.453 107 V HA -0.028 4.092 4.120 0.000 0.000 0.247 107 V C -0.879 175.217 176.094 0.003 0.000 1.048 107 V CA 1.314 63.610 62.300 -0.006 0.000 1.049 107 V CB -1.476 30.362 31.823 0.024 0.000 0.672 107 V HN 0.658 nan 8.190 nan 0.000 0.457 108 P HA 0.411 nan 4.420 nan 0.000 0.340 108 P C -0.472 176.831 177.300 0.006 0.000 1.299 108 P CA -0.340 62.763 63.100 0.004 0.000 0.813 108 P CB 0.488 32.186 31.700 -0.003 0.000 1.911 109 V N -0.367 119.557 119.914 0.015 0.000 2.732 109 V HA 0.110 4.230 4.120 0.000 0.000 0.297 109 V C 1.078 177.227 176.094 0.092 0.000 1.060 109 V CA -0.101 62.221 62.300 0.035 0.000 1.038 109 V CB -0.609 31.239 31.823 0.041 0.000 1.003 109 V HN 0.760 nan 8.190 nan 0.000 0.481 110 H N 0.387 119.440 119.070 -0.028 0.000 2.731 110 H HA -0.150 4.406 4.556 0.000 0.000 0.305 110 H C -0.446 174.861 175.328 -0.035 0.000 1.132 110 H CA 0.298 56.329 56.048 -0.029 0.000 1.148 110 H CB -0.221 29.520 29.762 -0.036 0.000 1.379 110 H HN 0.412 nan 8.280 nan 0.000 0.398 111 V N 1.145 121.088 119.914 0.047 0.000 2.380 111 V HA 0.058 4.178 4.120 0.000 0.000 0.272 111 V C 0.679 176.804 176.094 0.053 0.000 1.011 111 V CA 0.464 62.770 62.300 0.009 0.000 0.826 111 V CB 1.314 33.142 31.823 0.009 0.000 1.040 111 V HN 0.290 nan 8.190 nan 0.000 0.441 112 S N 4.820 120.565 115.700 0.075 0.000 2.388 112 S HA 0.167 4.637 4.470 0.000 0.000 0.223 112 S C -1.238 173.414 174.600 0.087 0.000 1.034 112 S CA 0.730 58.975 58.200 0.075 0.000 0.963 112 S CB 0.025 63.280 63.200 0.091 0.000 0.827 112 S HN 0.662 nan 8.310 nan 0.000 0.481 113 P HA 0.539 nan 4.420 nan 0.000 0.280 113 P C -1.461 175.918 177.300 0.132 0.000 1.272 113 P CA -0.373 62.795 63.100 0.113 0.000 0.819 113 P CB 1.599 33.350 31.700 0.085 0.000 1.122 114 A N 1.067 123.977 122.820 0.150 0.000 2.413 114 A HA 0.602 4.922 4.320 0.000 0.000 0.307 114 A C -0.966 176.705 177.584 0.145 0.000 1.087 114 A CA -0.619 51.518 52.037 0.167 0.000 0.750 114 A CB 0.709 19.812 19.000 0.172 0.000 1.296 114 A HN 0.509 nan 8.150 nan 0.000 0.423 115 F N 2.165 122.121 119.950 0.011 0.000 2.464 115 F HA 0.489 5.017 4.527 0.000 0.000 0.353 115 F C 1.009 176.735 175.800 -0.124 0.000 1.191 115 F CA -0.947 56.985 58.000 -0.114 0.000 1.147 115 F CB 0.426 39.301 39.000 -0.208 0.000 1.294 115 F HN 0.702 nan 8.300 nan 0.000 0.583 116 R N 3.963 124.509 120.500 0.076 0.000 2.062 116 R HA 0.140 4.481 4.340 0.000 0.000 0.231 116 R C -0.613 175.680 176.300 -0.012 0.000 1.136 116 R CA 1.901 57.986 56.100 -0.024 0.000 0.948 116 R CB -0.215 30.087 30.300 0.002 0.000 0.845 116 R HN 0.514 nan 8.270 nan 0.000 0.430 117 V N 0.150 120.163 119.914 0.164 0.000 3.077 117 V HA 0.172 4.293 4.120 0.000 0.000 0.299 117 V C -0.228 175.999 176.094 0.222 0.000 1.276 117 V CA -0.504 61.890 62.300 0.158 0.000 0.993 117 V CB 2.238 34.069 31.823 0.014 0.000 1.076 117 V HN 0.583 nan 8.190 nan 0.000 0.434 118 Q N 4.620 124.519 119.800 0.165 0.000 1.990 118 Q HA 0.414 4.754 4.340 0.000 0.000 0.195 118 Q C 0.897 176.843 176.000 -0.090 0.000 0.977 118 Q CA 1.108 56.875 55.803 -0.060 0.000 0.828 118 Q CB 0.133 28.733 28.738 -0.231 0.000 0.896 118 Q HN 1.246 nan 8.270 nan 0.000 0.447 119 V N -1.018 118.888 119.914 -0.014 0.000 3.575 119 V HA 0.125 4.245 4.120 0.000 0.000 0.511 119 V C -0.138 176.018 176.094 0.104 0.000 0.682 119 V CA 1.141 63.465 62.300 0.039 0.000 2.065 119 V CB -0.798 31.075 31.823 0.084 0.000 2.487 119 V HN 1.363 nan 8.190 nan 0.000 0.511 120 G N -0.628 108.294 108.800 0.204 0.000 2.423 120 G HA2 0.658 4.618 3.960 0.000 0.000 0.684 120 G HA3 0.658 4.618 3.960 0.000 0.000 0.684 120 G C -0.880 174.094 174.900 0.123 0.000 1.309 120 G CA 1.095 46.358 45.100 0.271 0.000 0.950 120 G HN 2.403 nan 8.290 nan 0.000 0.587 121 D N -1.658 118.787 120.400 0.075 0.000 2.947 121 D HA 0.992 5.632 4.640 0.000 0.000 0.211 121 D C 1.407 177.716 176.300 0.016 0.000 1.326 121 D CA 0.421 54.442 54.000 0.034 0.000 1.095 121 D CB -0.229 nan 40.800 nan 0.000 1.206 121 D HN 2.225 nan 8.370 nan 0.000 0.619 122 I N -0.507 120.059 120.570 -0.007 0.000 2.662 122 I HA 0.763 4.933 4.170 0.000 0.000 0.291 122 I C 1.389 177.481 176.117 -0.041 0.000 1.046 122 I CA -0.357 60.933 61.300 -0.017 0.000 1.361 122 I CB -0.072 nan 38.000 nan 0.000 1.429 122 I HN 1.296 nan 8.210 nan 0.000 0.558 123 V N 0.000 119.888 119.914 -0.043 0.000 2.409 123 V HA 0.000 4.120 4.120 0.000 0.000 0.244 123 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 123 V CB 0.000 nan 31.823 nan 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556