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 3ix0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScYFIPNEGX XXXXXXKcMD LKGNKHPINS EWQTDNcETc TcYETEIScc DATA SEQUENCE TLVSTPVGYD KDNcQRIFKK EDcKYIVVEK KDPKKTcSVS EWII 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.236 63.200 0.060 0.000 0.593 2 c N 2.762 121.390 118.600 0.046 0.000 2.898 2 c HA 0.831 5.406 4.570 0.008 0.000 0.304 2 c C -1.194 172.941 174.090 0.075 0.000 1.237 2 c CA -0.945 55.355 56.329 -0.047 0.000 1.529 2 c CB 0.609 43.083 42.510 -0.060 0.000 2.021 2 c HN 0.863 nan 8.230 nan 0.000 0.474 3 Y N -0.709 119.563 120.300 -0.046 0.000 2.487 3 Y HA 0.892 5.448 4.550 0.010 0.000 0.337 3 Y C -1.320 174.518 175.900 -0.104 0.000 1.076 3 Y CA -1.898 56.221 58.100 0.033 0.000 1.115 3 Y CB 0.553 39.024 38.460 0.018 0.000 1.235 3 Y HN 0.499 nan 8.280 nan 0.000 0.468 4 F N 4.096 124.184 119.950 0.229 0.000 2.536 4 F HA 0.618 5.147 4.527 0.004 0.000 0.322 4 F C -0.363 175.557 175.800 0.200 0.000 1.144 4 F CA -1.145 56.951 58.000 0.161 0.000 0.924 4 F CB 1.829 40.886 39.000 0.095 0.000 1.181 4 F HN 0.668 nan 8.300 nan 0.000 0.438 5 I N 0.638 121.408 120.570 0.334 0.000 2.934 5 I HA 0.760 4.935 4.170 0.008 0.000 0.306 5 I C -3.004 173.235 176.117 0.203 0.000 1.110 5 I CA -3.068 58.377 61.300 0.242 0.000 1.019 5 I CB 2.423 40.547 38.000 0.205 0.000 1.227 5 I HN 0.181 nan 8.210 nan 0.000 0.434 6 P HA 0.092 nan 4.420 nan 0.000 0.268 6 P C -1.083 176.292 177.300 0.125 0.000 1.204 6 P CA 0.004 63.182 63.100 0.129 0.000 0.768 6 P CB 0.320 32.077 31.700 0.095 0.000 0.842 7 N N 2.939 121.715 118.700 0.127 0.000 2.415 7 N HA 0.006 4.750 4.740 0.008 0.000 0.246 7 N C 0.643 176.205 175.510 0.087 0.000 1.078 7 N CA 0.150 53.268 53.050 0.113 0.000 0.942 7 N CB 0.133 38.694 38.487 0.124 0.000 1.140 7 N HN 0.209 nan 8.380 nan 0.000 0.501 8 E N 2.410 122.655 120.200 0.074 0.000 2.481 8 E HA 0.140 4.495 4.350 0.008 0.000 0.195 8 E C 0.977 177.606 176.600 0.048 0.000 1.047 8 E CA 0.425 56.859 56.400 0.056 0.000 0.867 8 E CB -0.334 29.395 29.700 0.049 0.000 0.858 8 E HN 0.836 nan 8.360 nan 0.000 0.513 18 c N -0.786 117.831 118.600 0.029 0.000 2.971 18 c HA 0.883 5.458 4.570 0.008 0.000 0.310 18 c C -0.543 173.564 174.090 0.029 0.000 1.285 18 c CA -0.964 55.396 56.329 0.051 0.000 1.593 18 c CB 1.216 43.784 42.510 0.098 0.000 2.076 18 c HN 0.897 nan 8.230 nan 0.000 0.472 19 M N 2.792 122.423 119.600 0.050 0.000 2.395 19 M HA 0.520 5.005 4.480 0.008 0.000 0.307 19 M C -1.087 175.270 176.300 0.095 0.000 1.091 19 M CA -0.012 55.308 55.300 0.033 0.000 0.919 19 M CB 1.748 34.354 32.600 0.009 0.000 1.662 19 M HN 1.044 nan 8.290 nan 0.000 0.440 20 D N 2.907 123.369 120.400 0.102 0.000 2.478 20 D HA 0.265 4.910 4.640 0.008 0.000 0.263 20 D C 0.826 177.205 176.300 0.131 0.000 1.153 20 D CA -0.603 53.509 54.000 0.186 0.000 1.038 20 D CB 0.553 41.519 40.800 0.277 0.000 1.120 20 D HN 0.684 nan 8.370 nan 0.000 0.564 21 L N -1.333 119.982 121.223 0.153 0.000 2.127 21 L HA -0.122 4.223 4.340 0.008 0.000 0.211 21 L C 2.174 179.087 176.870 0.073 0.000 1.089 21 L CA 1.213 56.113 54.840 0.100 0.000 0.757 21 L CB -0.495 41.624 42.059 0.101 0.000 0.899 21 L HN 0.465 nan 8.230 nan 0.000 0.434 22 K N -0.325 120.125 120.400 0.083 0.000 2.476 22 K HA 0.094 4.419 4.320 0.008 0.000 0.196 22 K C 1.228 177.838 176.600 0.016 0.000 1.025 22 K CA 0.599 56.917 56.287 0.052 0.000 1.138 22 K CB 0.157 32.698 32.500 0.069 0.000 0.860 22 K HN 0.300 nan 8.250 nan 0.000 0.515 23 G N 0.407 109.213 108.800 0.009 0.000 2.320 23 G HA2 -0.283 3.682 3.960 0.008 0.000 0.242 23 G HA3 -0.283 3.682 3.960 0.008 0.000 0.242 23 G C -0.160 174.693 174.900 -0.078 0.000 1.033 23 G CA -0.023 45.062 45.100 -0.025 0.000 0.620 23 G HN 0.394 nan 8.290 nan 0.000 0.517 24 N N 1.818 120.449 118.700 -0.116 0.000 2.353 24 N HA 0.245 4.990 4.740 0.008 0.000 0.248 24 N C 0.342 175.621 175.510 -0.385 0.000 1.240 24 N CA 0.779 53.662 53.050 -0.279 0.000 0.862 24 N CB 0.398 38.664 38.487 -0.368 0.000 1.086 24 N HN 0.588 nan 8.380 nan 0.000 0.453 25 K N 1.856 121.981 120.400 -0.458 0.000 2.123 25 K HA 0.382 4.706 4.320 0.008 0.000 0.259 25 K C -0.436 175.743 176.600 -0.702 0.000 0.960 25 K CA -0.534 55.514 56.287 -0.399 0.000 0.872 25 K CB 1.316 33.686 32.500 -0.217 0.000 1.079 25 K HN 0.507 nan 8.250 nan 0.000 0.440 26 H N 1.658 120.541 119.070 -0.312 0.000 2.717 26 H HA 0.245 4.805 4.556 0.008 0.000 0.366 26 H C -2.514 172.729 175.328 -0.143 0.000 1.132 26 H CA -2.063 53.795 56.048 -0.316 0.000 1.180 26 H CB 1.928 31.330 29.762 -0.601 0.000 1.678 26 H HN 0.415 nan 8.280 nan 0.000 0.537 27 P HA 0.064 nan 4.420 nan 0.000 0.268 27 P C 0.564 177.901 177.300 0.061 0.000 1.204 27 P CA 0.098 63.215 63.100 0.028 0.000 0.768 27 P CB 1.045 32.759 31.700 0.024 0.000 0.842 28 I N 2.792 123.393 120.570 0.052 0.000 2.948 28 I HA -0.145 4.029 4.170 0.008 0.000 0.290 28 I C 1.250 177.400 176.117 0.054 0.000 1.226 28 I CA 0.562 61.897 61.300 0.058 0.000 1.413 28 I CB -0.349 37.690 38.000 0.065 0.000 1.352 28 I HN 0.488 nan 8.210 nan 0.000 0.597 29 N N 1.310 120.033 118.700 0.039 0.000 2.863 29 N HA -0.170 4.574 4.740 0.008 0.000 0.245 29 N C -0.241 175.280 175.510 0.019 0.000 1.001 29 N CA 0.962 54.036 53.050 0.041 0.000 0.901 29 N CB -1.019 37.516 38.487 0.079 0.000 1.124 29 N HN 0.532 nan 8.380 nan 0.000 0.582 30 S N 0.221 115.943 115.700 0.036 0.000 2.617 30 S HA 0.314 4.788 4.470 0.008 0.000 0.283 30 S C 0.126 174.776 174.600 0.083 0.000 1.189 30 S CA -0.590 57.658 58.200 0.080 0.000 1.036 30 S CB 2.636 65.918 63.200 0.136 0.000 1.014 30 S HN 0.163 nan 8.310 nan 0.000 0.522 31 E N 1.435 121.677 120.200 0.070 0.000 2.202 31 E HA 0.479 4.833 4.350 0.008 0.000 0.272 31 E C -1.569 175.127 176.600 0.160 0.000 0.951 31 E CA -0.740 55.652 56.400 -0.013 0.000 0.813 31 E CB 1.411 31.062 29.700 -0.082 0.000 1.151 31 E HN 0.712 nan 8.360 nan 0.000 0.398 32 W N 2.329 123.537 121.300 -0.154 0.000 3.167 32 W HA 0.402 5.065 4.660 0.006 0.000 0.324 32 W C -1.478 174.979 176.519 -0.103 0.000 1.230 32 W CA -0.921 56.363 57.345 -0.103 0.000 1.184 32 W CB 0.515 29.917 29.460 -0.097 0.000 1.414 32 W HN 0.376 nan 8.180 nan 0.000 0.551 33 Q N 2.673 122.503 119.800 0.050 0.000 2.271 33 Q HA 0.468 4.813 4.340 0.008 0.000 0.258 33 Q C 0.411 176.470 176.000 0.099 0.000 0.936 33 Q CA -0.396 55.380 55.803 -0.044 0.000 0.909 33 Q CB 1.752 30.484 28.738 -0.010 0.000 1.253 33 Q HN 0.642 nan 8.270 nan 0.000 0.440 34 T N -0.292 114.277 114.554 0.024 0.000 2.771 34 T HA 0.061 4.416 4.350 0.008 0.000 0.290 34 T C 0.902 175.663 174.700 0.103 0.000 1.005 34 T CA 0.071 62.254 62.100 0.137 0.000 0.944 34 T CB 0.385 69.309 68.868 0.094 0.000 1.147 34 T HN 0.752 nan 8.240 nan 0.000 0.534 35 D N -0.626 119.839 120.400 0.108 0.000 2.363 35 D HA -0.072 4.573 4.640 0.008 0.000 0.220 35 D C 0.917 177.261 176.300 0.074 0.000 0.994 35 D CA 0.399 54.448 54.000 0.081 0.000 0.890 35 D CB -0.372 40.474 40.800 0.078 0.000 0.906 35 D HN 0.513 nan 8.370 nan 0.000 0.530 36 N N -0.198 118.546 118.700 0.074 0.000 2.351 36 N HA 0.060 4.804 4.740 0.008 0.000 0.254 36 N C -0.712 174.843 175.510 0.074 0.000 1.241 36 N CA -0.461 52.636 53.050 0.078 0.000 0.883 36 N CB -0.479 38.049 38.487 0.069 0.000 1.202 36 N HN 0.033 nan 8.380 nan 0.000 0.512 37 c N 1.002 119.646 118.600 0.072 0.000 4.235 37 c HA -0.174 4.400 4.570 0.008 0.000 0.301 37 c C -0.200 173.895 174.090 0.009 0.000 1.409 37 c CA 0.514 56.883 56.329 0.067 0.000 2.024 37 c CB -2.441 40.172 42.510 0.172 0.000 1.286 37 c HN 0.477 nan 8.230 nan 0.000 0.746 38 E N -0.889 119.287 120.200 -0.040 0.000 2.256 38 E HA 0.583 4.938 4.350 0.008 0.000 0.267 38 E C -0.108 176.363 176.600 -0.215 0.000 0.892 38 E CA -0.398 55.930 56.400 -0.120 0.000 0.775 38 E CB 1.923 31.546 29.700 -0.129 0.000 1.207 38 E HN 0.249 nan 8.360 nan 0.000 0.420 39 T N 1.145 115.532 114.554 -0.279 0.000 2.779 39 T HA 0.422 4.777 4.350 0.008 0.000 0.280 39 T C -0.877 173.474 174.700 -0.582 0.000 0.987 39 T CA -0.324 61.548 62.100 -0.380 0.000 0.966 39 T CB 0.074 68.791 68.868 -0.252 0.000 0.933 39 T HN 0.509 nan 8.240 nan 0.000 0.442 40 c N 3.670 121.702 118.600 -0.947 0.000 2.614 40 c HA 0.870 5.445 4.570 0.008 0.000 0.320 40 c C 0.096 173.480 174.090 -1.178 0.000 1.200 40 c CA -0.643 54.944 56.329 -1.236 0.000 1.700 40 c CB 1.704 43.065 42.510 -1.915 0.000 2.275 40 c HN 0.955 nan 8.230 nan 0.000 0.492 41 T N 0.887 114.928 114.554 -0.856 0.000 2.886 41 T HA 0.375 4.730 4.350 0.008 0.000 0.292 41 T C -0.867 173.507 174.700 -0.543 0.000 1.012 41 T CA -0.295 61.424 62.100 -0.635 0.000 0.982 41 T CB 1.098 69.556 68.868 -0.684 0.000 1.018 41 T HN 0.726 nan 8.240 nan 0.000 0.451 42 c N 3.602 122.049 118.600 -0.254 0.000 2.273 42 c HA 0.611 5.186 4.570 0.008 0.000 0.328 42 c C -0.349 173.563 174.090 -0.297 0.000 1.275 42 c CA -0.809 55.427 56.329 -0.155 0.000 1.704 42 c CB -1.295 41.281 42.510 0.110 0.000 2.326 42 c HN 0.838 nan 8.230 nan 0.000 0.517 43 Y N 1.137 121.486 120.300 0.083 0.000 2.432 43 Y HA 0.283 4.836 4.550 0.004 0.000 0.322 43 Y C 1.471 177.416 175.900 0.075 0.000 1.246 43 Y CA -0.494 57.651 58.100 0.075 0.000 1.268 43 Y CB 0.650 39.156 38.460 0.077 0.000 1.276 43 Y HN 0.675 nan 8.280 nan 0.000 0.499 44 E N 0.298 120.635 120.200 0.228 0.000 2.114 44 E HA -0.237 4.117 4.350 0.008 0.000 0.199 44 E C 2.022 178.706 176.600 0.141 0.000 1.008 44 E CA 2.485 58.971 56.400 0.143 0.000 0.810 44 E CB -0.230 29.536 29.700 0.111 0.000 0.739 44 E HN 0.732 nan 8.360 nan 0.000 0.456 45 T N -1.319 113.336 114.554 0.169 0.000 3.044 45 T HA 0.033 4.388 4.350 0.008 0.000 0.255 45 T C 0.156 174.959 174.700 0.171 0.000 1.073 45 T CA 0.607 62.790 62.100 0.138 0.000 1.125 45 T CB 0.006 68.934 68.868 0.101 0.000 0.908 45 T HN 0.431 nan 8.240 nan 0.000 0.480 46 E N -0.161 120.192 120.200 0.255 0.000 2.433 46 E HA 0.496 4.851 4.350 0.008 0.000 0.278 46 E C -1.536 175.226 176.600 0.271 0.000 0.976 46 E CA -1.038 55.527 56.400 0.274 0.000 0.793 46 E CB 1.336 31.231 29.700 0.325 0.000 1.311 46 E HN 0.247 nan 8.360 nan 0.000 0.460 47 I N 1.248 121.935 120.570 0.195 0.000 2.433 47 I HA 0.387 4.562 4.170 0.008 0.000 0.292 47 I C -0.503 175.569 176.117 -0.075 0.000 1.001 47 I CA -0.935 60.410 61.300 0.075 0.000 1.119 47 I CB 1.973 40.049 38.000 0.127 0.000 1.289 47 I HN 0.440 nan 8.210 nan 0.000 0.438 48 S N 4.867 120.360 115.700 -0.345 0.000 2.557 48 S HA 0.652 5.127 4.470 0.008 0.000 0.291 48 S C -1.207 172.895 174.600 -0.829 0.000 1.116 48 S CA -0.327 57.418 58.200 -0.759 0.000 0.992 48 S CB 1.166 63.837 63.200 -0.882 0.000 1.028 48 S HN 0.701 nan 8.310 nan 0.000 0.484 49 c N 3.917 121.862 118.600 -1.091 0.000 2.547 49 c HA 0.771 5.346 4.570 0.008 0.000 0.313 49 c C -0.497 173.172 174.090 -0.702 0.000 1.191 49 c CA -0.669 55.094 56.329 -0.942 0.000 1.474 49 c CB 0.145 42.019 42.510 -1.060 0.000 2.081 49 c HN 0.982 nan 8.230 nan 0.000 0.476 50 c N 1.261 119.596 118.600 -0.441 0.000 2.712 50 c HA 0.718 5.293 4.570 0.008 0.000 0.308 50 c C 0.443 174.432 174.090 -0.168 0.000 1.201 50 c CA -0.467 55.711 56.329 -0.251 0.000 1.554 50 c CB 1.525 43.923 42.510 -0.187 0.000 2.117 50 c HN 0.884 nan 8.230 nan 0.000 0.480 51 T N 0.893 115.397 114.554 -0.084 0.000 2.907 51 T HA 0.322 4.677 4.350 0.008 0.000 0.298 51 T C 0.724 175.407 174.700 -0.028 0.000 1.017 51 T CA -0.044 62.032 62.100 -0.040 0.000 1.118 51 T CB 0.187 69.056 68.868 0.001 0.000 0.948 51 T HN 0.557 nan 8.240 nan 0.000 0.531 52 L N 4.319 125.535 121.223 -0.012 0.000 2.591 52 L HA 0.241 4.586 4.340 0.008 0.000 0.228 52 L C 0.243 177.143 176.870 0.050 0.000 1.133 52 L CA -0.086 54.756 54.840 0.003 0.000 0.880 52 L CB 0.382 42.439 42.059 -0.003 0.000 1.033 52 L HN 0.401 nan 8.230 nan 0.000 0.450 53 V N -0.174 119.790 119.914 0.082 0.000 2.385 53 V HA 0.161 4.285 4.120 0.008 0.000 0.269 53 V C 0.461 176.668 176.094 0.188 0.000 1.043 53 V CA -0.348 62.045 62.300 0.156 0.000 0.906 53 V CB 1.097 33.003 31.823 0.139 0.000 0.995 53 V HN 0.090 nan 8.190 nan 0.000 0.467 54 S N 3.661 119.495 115.700 0.224 0.000 2.474 54 S HA 0.284 4.758 4.470 0.008 0.000 0.276 54 S C 0.452 175.370 174.600 0.529 0.000 1.227 54 S CA -0.306 58.073 58.200 0.298 0.000 1.050 54 S CB 0.558 63.861 63.200 0.172 0.000 0.939 54 S HN 0.813 nan 8.310 nan 0.000 0.490 55 T N 7.035 121.814 114.554 0.375 0.000 2.743 55 T HA 0.359 4.714 4.350 0.008 0.000 0.293 55 T C -2.425 172.304 174.700 0.049 0.000 0.945 55 T CA -1.344 60.845 62.100 0.149 0.000 1.030 55 T CB 0.928 69.808 68.868 0.019 0.000 0.912 55 T HN 0.348 nan 8.240 nan 0.000 0.483 56 P HA 0.218 nan 4.420 nan 0.000 0.281 56 P C 0.529 177.663 177.300 -0.277 0.000 1.252 56 P CA -0.382 62.268 63.100 -0.750 0.000 0.778 56 P CB 1.254 32.195 31.700 -1.265 0.000 0.895 57 V N 0.277 120.076 119.914 -0.190 0.000 3.497 57 V HA 0.457 4.581 4.120 0.008 0.000 0.272 57 V C 0.829 176.804 176.094 -0.198 0.000 1.474 57 V CA 0.594 62.825 62.300 -0.114 0.000 1.025 57 V CB -0.010 31.747 31.823 -0.110 0.000 0.820 57 V HN 0.508 nan 8.190 nan 0.000 0.437 58 G N 1.563 110.277 108.800 -0.143 0.000 2.655 58 G HA2 0.653 4.618 3.960 0.008 0.000 0.334 58 G HA3 0.653 4.618 3.960 0.008 0.000 0.334 58 G C -0.893 173.982 174.900 -0.043 0.000 1.099 58 G CA -0.247 44.764 45.100 -0.149 0.000 1.075 58 G HN 0.836 nan 8.290 nan 0.000 0.463 59 Y N -0.908 119.290 120.300 -0.170 0.000 2.741 59 Y HA 0.526 5.081 4.550 0.008 0.000 0.339 59 Y C -1.188 174.653 175.900 -0.098 0.000 1.226 59 Y CA -1.892 56.123 58.100 -0.141 0.000 1.072 59 Y CB 0.985 39.334 38.460 -0.185 0.000 1.331 59 Y HN 0.226 nan 8.280 nan 0.000 0.453 60 D N 1.723 122.184 120.400 0.102 0.000 2.348 60 D HA 0.147 4.792 4.640 0.008 0.000 0.259 60 D C 0.128 176.464 176.300 0.060 0.000 1.296 60 D CA 0.237 54.253 54.000 0.028 0.000 0.931 60 D CB 0.850 41.680 40.800 0.049 0.000 1.067 60 D HN 0.671 nan 8.370 nan 0.000 0.503 61 K N 2.263 122.602 120.400 -0.101 0.000 2.426 61 K HA -0.009 4.316 4.320 0.008 0.000 0.193 61 K C 0.639 177.236 176.600 -0.005 0.000 1.028 61 K CA 0.153 56.395 56.287 -0.074 0.000 1.047 61 K CB 0.670 33.026 32.500 -0.239 0.000 0.821 61 K HN 0.351 nan 8.250 nan 0.000 0.513 62 D N 0.852 121.246 120.400 -0.009 0.000 2.183 62 D HA -0.041 4.603 4.640 0.008 0.000 0.205 62 D C 1.294 177.606 176.300 0.020 0.000 0.962 62 D CA 0.972 54.973 54.000 0.001 0.000 0.849 62 D CB 0.154 40.948 40.800 -0.009 0.000 0.978 62 D HN 0.102 nan 8.370 nan 0.000 0.488 63 N N -0.639 118.080 118.700 0.031 0.000 2.388 63 N HA 0.031 4.776 4.740 0.008 0.000 0.176 63 N C 0.117 175.658 175.510 0.052 0.000 1.062 63 N CA 0.165 53.236 53.050 0.036 0.000 0.895 63 N CB 0.581 39.086 38.487 0.030 0.000 1.018 63 N HN 0.117 nan 8.380 nan 0.000 0.456 64 c N 0.830 119.483 118.600 0.089 0.000 2.667 64 c HA 0.633 5.208 4.570 0.008 0.000 0.323 64 c C -0.340 173.833 174.090 0.139 0.000 1.214 64 c CA -0.922 55.467 56.329 0.100 0.000 1.721 64 c CB 1.829 44.411 42.510 0.121 0.000 2.275 64 c HN 0.371 nan 8.230 nan 0.000 0.491 65 Q N 1.065 120.893 119.800 0.047 0.000 2.421 65 Q HA 0.681 5.026 4.340 0.008 0.000 0.280 65 Q C -1.243 174.703 176.000 -0.090 0.000 1.085 65 Q CA -0.839 54.995 55.803 0.051 0.000 0.807 65 Q CB 1.632 30.406 28.738 0.059 0.000 1.405 65 Q HN 0.844 nan 8.270 nan 0.000 0.419 66 R N 1.438 121.887 120.500 -0.086 0.000 2.407 66 R HA 0.700 5.045 4.340 0.008 0.000 0.303 66 R C -1.002 175.401 176.300 0.172 0.000 0.981 66 R CA -0.613 55.436 56.100 -0.086 0.000 0.905 66 R CB 0.864 30.991 30.300 -0.287 0.000 1.099 66 R HN 0.651 nan 8.270 nan 0.000 0.459 67 I N 3.710 124.439 120.570 0.264 0.000 2.439 67 I HA 0.248 4.423 4.170 0.008 0.000 0.285 67 I C -0.672 175.616 176.117 0.284 0.000 1.021 67 I CA -1.057 60.394 61.300 0.251 0.000 1.091 67 I CB 1.580 39.652 38.000 0.121 0.000 1.242 67 I HN 0.549 nan 8.210 nan 0.000 0.439 68 F N 6.945 126.888 119.950 -0.011 0.000 2.471 68 F HA 0.270 4.801 4.527 0.007 0.000 0.353 68 F C 0.062 175.756 175.800 -0.177 0.000 1.113 68 F CA -0.344 57.436 58.000 -0.368 0.000 1.262 68 F CB 0.525 39.254 39.000 -0.451 0.000 1.146 68 F HN 0.309 nan 8.300 nan 0.000 0.578 69 K N 6.726 126.674 120.400 -0.754 0.000 2.527 69 K HA 0.143 4.467 4.320 0.008 0.000 0.240 69 K C 0.677 176.616 176.600 -1.101 0.000 0.989 69 K CA -0.569 55.317 56.287 -0.668 0.000 0.985 69 K CB 1.763 34.063 32.500 -0.332 0.000 1.221 69 K HN 0.657 nan 8.250 nan 0.000 0.458 70 K N 2.642 122.406 120.400 -1.061 0.000 2.032 70 K HA -0.193 4.132 4.320 0.008 0.000 0.209 70 K C 0.994 177.357 176.600 -0.396 0.000 1.048 70 K CA 1.698 57.489 56.287 -0.827 0.000 0.927 70 K CB 0.275 32.597 32.500 -0.296 0.000 0.712 70 K HN 0.492 nan 8.250 nan 0.000 0.441 71 E N 0.124 120.158 120.200 -0.277 0.000 2.160 71 E HA -0.184 4.170 4.350 0.008 0.000 0.195 71 E C 0.975 177.483 176.600 -0.153 0.000 0.991 71 E CA 1.201 57.505 56.400 -0.161 0.000 0.810 71 E CB 0.019 29.646 29.700 -0.122 0.000 0.742 71 E HN 0.393 nan 8.360 nan 0.000 0.466 72 D N -0.733 119.540 120.400 -0.211 0.000 2.349 72 D HA 0.072 4.717 4.640 0.008 0.000 0.214 72 D C -0.036 176.183 176.300 -0.135 0.000 1.063 72 D CA 0.055 53.965 54.000 -0.151 0.000 0.847 72 D CB 0.013 40.731 40.800 -0.137 0.000 0.933 72 D HN 0.063 nan 8.370 nan 0.000 0.513 73 c N 1.999 120.483 118.600 -0.193 0.000 3.563 73 c HA -0.185 4.389 4.570 0.008 0.000 0.284 73 c C 0.570 174.701 174.090 0.068 0.000 1.356 73 c CA 0.718 57.033 56.329 -0.023 0.000 2.166 73 c CB -2.361 40.182 42.510 0.055 0.000 1.399 73 c HN 0.431 nan 8.230 nan 0.000 0.583 74 K N -1.133 119.247 120.400 -0.034 0.000 2.556 74 K HA 0.695 5.020 4.320 0.008 0.000 0.274 74 K C -1.332 175.330 176.600 0.104 0.000 0.966 74 K CA -0.949 55.397 56.287 0.098 0.000 0.865 74 K CB 1.343 33.859 32.500 0.027 0.000 1.444 74 K HN 0.083 nan 8.250 nan 0.000 0.433 75 Y N 1.232 121.721 120.300 0.315 0.000 2.387 75 Y HA 0.475 5.029 4.550 0.007 0.000 0.330 75 Y C 0.385 176.416 175.900 0.219 0.000 1.133 75 Y CA -0.862 57.418 58.100 0.300 0.000 1.152 75 Y CB 1.634 40.284 38.460 0.317 0.000 1.215 75 Y HN 0.517 nan 8.280 nan 0.000 0.466 76 I N -0.337 120.415 120.570 0.304 0.000 2.648 76 I HA 0.796 4.970 4.170 0.008 0.000 0.304 76 I C -1.416 174.758 176.117 0.095 0.000 1.009 76 I CA -1.156 60.259 61.300 0.190 0.000 1.114 76 I CB 1.889 39.949 38.000 0.100 0.000 1.293 76 I HN 0.200 nan 8.210 nan 0.000 0.449 77 V N 5.365 125.271 119.914 -0.013 0.000 2.407 77 V HA 0.591 4.716 4.120 0.008 0.000 0.291 77 V C 0.099 176.131 176.094 -0.104 0.000 1.018 77 V CA -0.411 61.765 62.300 -0.206 0.000 0.842 77 V CB 1.480 33.010 31.823 -0.489 0.000 0.996 77 V HN 0.725 nan 8.190 nan 0.000 0.426 78 V N 1.487 121.356 119.914 -0.074 0.000 3.167 78 V HA 0.673 4.798 4.120 0.008 0.000 0.310 78 V C -0.391 175.700 176.094 -0.006 0.000 1.207 78 V CA -1.164 61.123 62.300 -0.021 0.000 1.059 78 V CB 2.082 33.907 31.823 0.002 0.000 1.079 78 V HN 0.748 nan 8.190 nan 0.000 0.446 79 E N 0.767 120.972 120.200 0.008 0.000 2.344 79 E HA 0.203 4.558 4.350 0.008 0.000 0.270 79 E C 0.345 176.957 176.600 0.020 0.000 1.021 79 E CA -0.246 56.164 56.400 0.018 0.000 0.887 79 E CB 1.366 31.076 29.700 0.017 0.000 0.997 79 E HN 0.585 nan 8.360 nan 0.000 0.429 80 K N 2.950 123.366 120.400 0.026 0.000 2.032 80 K HA -0.234 4.091 4.320 0.008 0.000 0.209 80 K C 1.899 178.512 176.600 0.020 0.000 1.048 80 K CA 1.805 58.108 56.287 0.026 0.000 0.927 80 K CB -0.124 32.393 32.500 0.029 0.000 0.712 80 K HN 0.392 nan 8.250 nan 0.000 0.441 81 K N 0.492 120.903 120.400 0.018 0.000 2.365 81 K HA -0.090 4.234 4.320 0.008 0.000 0.199 81 K C 0.077 176.685 176.600 0.013 0.000 1.045 81 K CA 1.403 57.699 56.287 0.015 0.000 0.962 81 K CB 0.282 32.789 32.500 0.013 0.000 0.759 81 K HN -0.096 nan 8.250 nan 0.000 0.469 82 D N -0.110 120.299 120.400 0.014 0.000 2.584 82 D HA 0.210 4.854 4.640 0.008 0.000 0.238 82 D C -2.502 173.806 176.300 0.013 0.000 1.302 82 D CA -2.080 51.927 54.000 0.013 0.000 0.884 82 D CB 1.632 42.439 40.800 0.011 0.000 1.456 82 D HN -0.190 nan 8.370 nan 0.000 0.528 83 P HA -0.016 nan 4.420 nan 0.000 0.236 83 P C 0.703 178.010 177.300 0.013 0.000 1.172 83 P CA 0.743 63.851 63.100 0.014 0.000 0.759 83 P CB 0.247 31.957 31.700 0.017 0.000 0.843 84 K N -1.043 119.364 120.400 0.011 0.000 2.379 84 K HA 0.068 4.393 4.320 0.008 0.000 0.194 84 K C 0.410 177.017 176.600 0.012 0.000 1.031 84 K CA 0.384 56.677 56.287 0.010 0.000 1.037 84 K CB 0.301 32.806 32.500 0.008 0.000 0.824 84 K HN 0.062 nan 8.250 nan 0.000 0.516 85 K N 1.913 122.320 120.400 0.012 0.000 2.213 85 K HA 0.124 4.449 4.320 0.008 0.000 0.270 85 K C -0.015 176.594 176.600 0.014 0.000 1.002 85 K CA -0.242 56.053 56.287 0.014 0.000 0.868 85 K CB 1.698 34.206 32.500 0.013 0.000 1.093 85 K HN 0.060 nan 8.250 nan 0.000 0.454 86 T N -1.098 113.466 114.554 0.018 0.000 2.909 86 T HA 0.371 4.725 4.350 0.008 0.000 0.289 86 T C 0.424 175.134 174.700 0.017 0.000 1.005 86 T CA -0.626 61.485 62.100 0.019 0.000 1.084 86 T CB 0.492 69.380 68.868 0.033 0.000 0.975 86 T HN 0.477 nan 8.240 nan 0.000 0.509 87 c N 2.841 121.444 118.600 0.005 0.000 2.397 87 c HA 0.782 5.357 4.570 0.008 0.000 0.343 87 c C 1.074 175.175 174.090 0.018 0.000 1.188 87 c CA -0.855 55.480 56.329 0.011 0.000 1.992 87 c CB 1.089 43.603 42.510 0.007 0.000 2.358 87 c HN 1.120 nan 8.230 nan 0.000 0.518 88 S N 1.256 116.978 115.700 0.037 0.000 2.565 88 S HA 0.623 5.098 4.470 0.008 0.000 0.276 88 S C -0.715 173.911 174.600 0.044 0.000 1.326 88 S CA -0.394 57.839 58.200 0.054 0.000 1.045 88 S CB 0.539 63.772 63.200 0.054 0.000 0.918 88 S HN 0.574 nan 8.310 nan 0.000 0.505 89 V N 3.115 123.061 119.914 0.054 0.000 2.555 89 V HA 0.467 4.592 4.120 0.008 0.000 0.302 89 V C 0.918 177.026 176.094 0.022 0.000 1.038 89 V CA -0.218 62.060 62.300 -0.037 0.000 0.887 89 V CB 1.779 33.417 31.823 -0.309 0.000 0.991 89 V HN 1.133 nan 8.190 nan 0.000 0.434 90 S N 1.887 117.575 115.700 -0.019 0.000 2.523 90 S HA 0.314 4.788 4.470 0.008 0.000 0.217 90 S C 0.220 174.831 174.600 0.019 0.000 0.996 90 S CA -0.105 58.108 58.200 0.021 0.000 0.921 90 S CB 0.230 63.433 63.200 0.005 0.000 0.829 90 S HN 0.812 nan 8.310 nan 0.000 0.495 91 E N -0.489 119.668 120.200 -0.072 0.000 2.388 91 E HA 0.413 4.768 4.350 0.008 0.000 0.289 91 E C -2.201 174.301 176.600 -0.164 0.000 0.944 91 E CA -0.664 55.724 56.400 -0.020 0.000 0.792 91 E CB 1.133 30.822 29.700 -0.019 0.000 1.239 91 E HN 0.346 nan 8.360 nan 0.000 0.412 92 W N 3.917 125.235 121.300 0.031 0.000 2.706 92 W HA 0.665 5.331 4.660 0.009 0.000 0.346 92 W C -0.263 176.269 176.519 0.021 0.000 1.071 92 W CA -0.473 56.888 57.345 0.028 0.000 1.206 92 W CB 1.253 30.733 29.460 0.033 0.000 1.413 92 W HN 0.316 nan 8.180 nan 0.000 0.542 93 I N 3.111 123.833 120.570 0.254 0.000 2.582 93 I HA 0.518 4.693 4.170 0.008 0.000 0.292 93 I C -0.696 175.516 176.117 0.158 0.000 1.066 93 I CA -0.982 60.410 61.300 0.155 0.000 1.053 93 I CB 2.024 40.074 38.000 0.082 0.000 1.241 93 I HN 0.430 nan 8.210 nan 0.000 0.421 94 I N 0.000 120.640 120.570 0.117 0.000 2.984 94 I HA 0.000 4.175 4.170 0.008 0.000 0.288 94 I CA 0.000 61.357 61.300 0.095 0.000 1.566 94 I CB 0.000 38.050 38.000 0.083 0.000 1.214 94 I HN 0.000 nan 8.210 nan 0.000 0.494