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 2plt_1_A DATA FIRST_RESID 0 DATA SEQUENCE DATVKLGADS GALEFVPKTL TIKSGETVNF VNNAGFPHNI VFDEDAIPSG DATA SEQUENCE VNADAISRXD XDYLNAPGET YSVKLTAAGE YGYYCEPHQG AGMVGKIIVQ 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.241 176.300 -0.098 0.000 2.045 0 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 0 D CB 0.000 40.746 40.800 -0.090 0.000 0.688 1 A N -0.091 122.648 122.820 -0.135 0.000 2.594 1 A HA 0.848 5.168 4.320 0.000 0.000 0.291 1 A C -1.084 176.390 177.584 -0.183 0.000 1.105 1 A CA -0.555 51.401 52.037 -0.136 0.000 0.694 1 A CB 1.962 20.884 19.000 -0.131 0.000 1.291 1 A HN 0.280 nan 8.150 nan 0.000 0.410 2 T N 0.704 115.168 114.554 -0.149 0.000 2.829 2 T HA 0.594 4.945 4.350 0.000 0.000 0.280 2 T C -0.997 173.618 174.700 -0.142 0.000 0.999 2 T CA -0.313 61.694 62.100 -0.154 0.000 0.983 2 T CB 1.361 70.184 68.868 -0.075 0.000 0.968 2 T HN 0.620 nan 8.240 nan 0.000 0.446 3 V N 3.915 123.718 119.914 -0.185 0.000 2.444 3 V HA 0.405 4.525 4.120 0.000 0.000 0.294 3 V C -0.068 176.098 176.094 0.120 0.000 1.022 3 V CA -1.007 61.270 62.300 -0.039 0.000 0.850 3 V CB 1.757 33.523 31.823 -0.095 0.000 0.992 3 V HN 0.729 nan 8.190 nan 0.000 0.426 4 K N 4.685 125.176 120.400 0.152 0.000 2.249 4 K HA 0.565 4.885 4.320 0.000 0.000 0.280 4 K C -0.809 175.920 176.600 0.216 0.000 1.033 4 K CA -0.342 56.043 56.287 0.163 0.000 0.946 4 K CB 1.060 33.622 32.500 0.103 0.000 1.005 4 K HN 0.530 nan 8.250 nan 0.000 0.469 5 L N 2.945 124.280 121.223 0.186 0.000 2.270 5 L HA 0.389 4.729 4.340 0.000 0.000 0.286 5 L C 0.471 177.231 176.870 -0.183 0.000 1.059 5 L CA -0.391 54.433 54.840 -0.027 0.000 0.839 5 L CB 0.419 42.490 42.059 0.020 0.000 1.221 5 L HN 0.876 nan 8.230 nan 0.000 0.431 6 G N 2.210 110.842 108.800 -0.280 0.000 2.895 6 G HA2 0.111 4.071 3.960 0.000 0.000 0.686 6 G HA3 0.111 4.071 3.960 0.000 0.000 0.686 6 G C -0.398 174.474 174.900 -0.046 0.000 1.108 6 G CA -0.473 44.534 45.100 -0.154 0.000 0.761 6 G HN 0.887 nan 8.290 nan 0.000 0.611 7 A N 1.351 124.137 122.820 -0.056 0.000 2.313 7 A HA 0.664 4.984 4.320 0.000 0.000 0.261 7 A C 1.339 178.918 177.584 -0.009 0.000 1.090 7 A CA 0.686 52.711 52.037 -0.021 0.000 0.807 7 A CB 0.328 19.309 19.000 -0.031 0.000 1.055 7 A HN 0.762 nan 8.150 nan 0.000 0.492 8 D N 0.519 120.922 120.400 0.006 0.000 2.221 8 D HA -0.141 4.499 4.640 0.000 0.000 0.204 8 D C 2.183 178.479 176.300 -0.007 0.000 0.982 8 D CA 1.981 55.987 54.000 0.011 0.000 0.857 8 D CB -0.257 40.552 40.800 0.015 0.000 0.934 8 D HN 0.614 nan 8.370 nan 0.000 0.475 9 S N -1.036 114.653 115.700 -0.018 0.000 2.515 9 S HA 0.127 4.597 4.470 0.000 0.000 0.231 9 S C 1.822 176.394 174.600 -0.047 0.000 0.987 9 S CA 0.992 59.175 58.200 -0.028 0.000 0.936 9 S CB 0.185 63.369 63.200 -0.028 0.000 0.766 9 S HN 0.356 nan 8.310 nan 0.000 0.528 10 G N 0.497 109.261 108.800 -0.060 0.000 2.201 10 G HA2 -0.020 3.940 3.960 0.000 0.000 0.212 10 G HA3 -0.020 3.940 3.960 0.000 0.000 0.212 10 G C 0.242 175.075 174.900 -0.111 0.000 0.994 10 G CA -0.160 44.884 45.100 -0.094 0.000 0.644 10 G HN 1.253 nan 8.290 nan 0.000 0.508 11 A N 0.575 123.339 122.820 -0.093 0.000 2.511 11 A HA 0.577 4.897 4.320 0.000 0.000 0.242 11 A C 0.876 178.367 177.584 -0.156 0.000 1.069 11 A CA 0.302 52.274 52.037 -0.109 0.000 0.763 11 A CB 0.120 19.071 19.000 -0.080 0.000 1.001 11 A HN 0.930 nan 8.150 nan 0.000 0.498 12 L N 3.397 124.500 121.223 -0.199 0.000 2.384 12 L HA 0.245 4.585 4.340 0.000 0.000 0.258 12 L C 0.517 177.217 176.870 -0.283 0.000 1.266 12 L CA 0.083 54.749 54.840 -0.290 0.000 1.162 12 L CB -1.017 40.815 42.059 -0.379 0.000 1.375 12 L HN 0.908 nan 8.230 nan 0.000 0.420 13 E N 0.634 120.651 120.200 -0.304 0.000 2.413 13 E HA 0.440 4.790 4.350 0.000 0.000 0.277 13 E C -1.322 175.094 176.600 -0.307 0.000 0.958 13 E CA -0.944 55.288 56.400 -0.280 0.000 0.779 13 E CB 1.439 31.074 29.700 -0.109 0.000 1.278 13 E HN -0.082 nan 8.360 nan 0.000 0.456 14 F N 0.778 120.716 119.950 -0.020 0.000 2.396 14 F HA 0.347 4.874 4.527 0.000 0.000 0.343 14 F C -0.001 175.827 175.800 0.046 0.000 1.104 14 F CA -0.510 57.520 58.000 0.051 0.000 1.161 14 F CB 1.645 40.725 39.000 0.133 0.000 1.146 14 F HN 0.197 nan 8.300 nan 0.000 0.522 15 V N 5.465 125.525 119.914 0.244 0.000 2.409 15 V HA 0.347 4.467 4.120 0.000 0.000 0.290 15 V C -2.137 174.031 176.094 0.122 0.000 1.017 15 V CA -1.761 60.621 62.300 0.137 0.000 0.841 15 V CB 1.365 33.234 31.823 0.076 0.000 1.003 15 V HN 0.541 nan 8.190 nan 0.000 0.426 16 P HA 0.235 nan 4.420 nan 0.000 0.276 16 P C 0.332 177.720 177.300 0.148 0.000 1.252 16 P CA -0.456 62.702 63.100 0.097 0.000 0.802 16 P CB 1.920 33.658 31.700 0.063 0.000 1.035 17 K N 0.115 120.588 120.400 0.121 0.000 2.062 17 K HA 0.009 4.329 4.320 0.000 0.000 0.205 17 K C 0.103 176.762 176.600 0.099 0.000 1.051 17 K CA 1.166 57.531 56.287 0.129 0.000 0.941 17 K CB -0.060 32.489 32.500 0.082 0.000 0.719 17 K HN 0.427 nan 8.250 nan 0.000 0.440 18 T N 1.460 116.064 114.554 0.084 0.000 2.815 18 T HA 0.370 4.720 4.350 0.000 0.000 0.289 18 T C -1.307 173.441 174.700 0.079 0.000 1.000 18 T CA -0.662 61.487 62.100 0.083 0.000 0.958 18 T CB 1.500 70.406 68.868 0.063 0.000 0.944 18 T HN 0.060 nan 8.240 nan 0.000 0.442 19 L N 3.407 124.685 121.223 0.092 0.000 2.329 19 L HA 0.742 5.082 4.340 0.000 0.000 0.279 19 L C -0.366 176.532 176.870 0.047 0.000 1.014 19 L CA 0.031 54.903 54.840 0.053 0.000 0.814 19 L CB 1.966 44.042 42.059 0.029 0.000 1.257 19 L HN 0.531 nan 8.230 nan 0.000 0.424 20 T N 6.378 120.947 114.554 0.024 0.000 2.797 20 T HA 0.708 5.058 4.350 0.000 0.000 0.279 20 T C -0.381 174.318 174.700 -0.002 0.000 0.991 20 T CA -0.215 61.899 62.100 0.023 0.000 0.979 20 T CB 0.807 69.690 68.868 0.025 0.000 0.943 20 T HN 0.608 nan 8.240 nan 0.000 0.444 21 I N -1.843 118.722 120.570 -0.008 0.000 3.174 21 I HA 0.936 5.106 4.170 0.000 0.000 0.313 21 I C -0.294 175.812 176.117 -0.018 0.000 1.155 21 I CA -1.634 59.647 61.300 -0.031 0.000 0.977 21 I CB 1.527 39.485 38.000 -0.069 0.000 1.248 21 I HN 0.522 nan 8.210 nan 0.000 0.453 22 K N 1.694 122.079 120.400 -0.025 0.000 2.118 22 K HA 0.555 4.875 4.320 0.000 0.000 0.267 22 K C 0.188 176.774 176.600 -0.022 0.000 0.991 22 K CA -0.304 55.974 56.287 -0.015 0.000 0.916 22 K CB 1.226 33.717 32.500 -0.015 0.000 1.041 22 K HN 0.798 nan 8.250 nan 0.000 0.455 23 S N 0.315 116.011 115.700 -0.007 0.000 2.593 23 S HA 0.370 4.840 4.470 0.000 0.000 0.300 23 S C 1.486 176.071 174.600 -0.026 0.000 1.267 23 S CA 1.718 59.913 58.200 -0.008 0.000 1.065 23 S CB -0.843 62.363 63.200 0.009 0.000 0.807 23 S HN 2.252 nan 8.310 nan 0.000 0.499 24 G N 3.359 112.134 108.800 -0.041 0.000 2.213 24 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 24 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 24 G C -0.068 174.794 174.900 -0.063 0.000 0.991 24 G CA 0.210 45.282 45.100 -0.047 0.000 0.629 24 G HN 0.731 nan 8.290 nan 0.000 0.517 25 E N 0.849 121.005 120.200 -0.073 0.000 2.373 25 E HA 0.467 4.817 4.350 0.000 0.000 0.263 25 E C -0.094 176.436 176.600 -0.117 0.000 1.073 25 E CA 0.249 56.597 56.400 -0.087 0.000 0.894 25 E CB 0.606 30.254 29.700 -0.086 0.000 1.008 25 E HN 0.138 nan 8.360 nan 0.000 0.420 26 T N 1.523 116.004 114.554 -0.122 0.000 2.829 26 T HA 0.302 4.652 4.350 0.000 0.000 0.282 26 T C -0.505 174.078 174.700 -0.194 0.000 0.990 26 T CA -0.617 61.393 62.100 -0.151 0.000 1.028 26 T CB 1.009 69.799 68.868 -0.129 0.000 0.951 26 T HN 0.085 nan 8.240 nan 0.000 0.460 27 V N 4.385 124.144 119.914 -0.258 0.000 2.398 27 V HA 0.359 4.479 4.120 0.000 0.000 0.286 27 V C -0.077 175.741 176.094 -0.460 0.000 1.026 27 V CA -0.944 61.111 62.300 -0.408 0.000 0.868 27 V CB 1.216 32.709 31.823 -0.549 0.000 0.982 27 V HN 0.841 nan 8.190 nan 0.000 0.443 28 N N 4.567 123.012 118.700 -0.425 0.000 2.501 28 N HA 0.505 5.245 4.740 0.000 0.000 0.245 28 N C -1.161 174.167 175.510 -0.302 0.000 0.974 28 N CA -0.381 52.506 53.050 -0.272 0.000 0.941 28 N CB 0.894 39.293 38.487 -0.147 0.000 1.122 28 N HN 0.512 nan 8.380 nan 0.000 0.507 29 F N 1.699 121.639 119.950 -0.017 0.000 2.421 29 F HA 0.277 4.804 4.527 0.000 0.000 0.358 29 F C 0.271 176.131 175.800 0.101 0.000 1.115 29 F CA -0.733 57.305 58.000 0.064 0.000 1.160 29 F CB 0.679 39.750 39.000 0.120 0.000 1.123 29 F HN 0.085 nan 8.300 nan 0.000 0.508 30 V N 3.691 123.751 119.914 0.244 0.000 2.384 30 V HA 0.232 4.352 4.120 0.000 0.000 0.287 30 V C -0.023 176.198 176.094 0.211 0.000 1.020 30 V CA -1.135 61.274 62.300 0.182 0.000 0.850 30 V CB 1.434 33.320 31.823 0.105 0.000 0.987 30 V HN 0.570 nan 8.190 nan 0.000 0.436 31 N N 3.759 122.581 118.700 0.204 0.000 2.447 31 N HA 0.064 4.805 4.740 0.000 0.000 0.263 31 N C 0.495 176.160 175.510 0.259 0.000 1.226 31 N CA 0.571 53.774 53.050 0.255 0.000 0.906 31 N CB 0.678 39.252 38.487 0.145 0.000 1.060 31 N HN 0.784 nan 8.380 nan 0.000 0.468 32 N N 2.099 121.013 118.700 0.356 0.000 2.804 32 N HA 0.397 5.137 4.740 0.000 0.000 0.250 32 N C -1.337 174.385 175.510 0.353 0.000 1.024 32 N CA 0.374 53.597 53.050 0.288 0.000 0.995 32 N CB 0.511 39.097 38.487 0.166 0.000 1.690 32 N HN 0.509 nan 8.380 nan 0.000 0.515 33 A N -1.849 121.132 122.820 0.268 0.000 2.612 33 A HA 0.581 4.901 4.320 0.000 0.000 0.293 33 A C 0.330 177.831 177.584 -0.139 0.000 1.075 33 A CA -0.210 51.809 52.037 -0.031 0.000 0.680 33 A CB 0.709 19.685 19.000 -0.041 0.000 1.279 33 A HN 0.809 nan 8.150 nan 0.000 0.411 34 G N -0.212 108.253 108.800 -0.558 0.000 2.153 34 G HA2 -0.122 3.838 3.960 0.000 0.000 0.252 34 G HA3 -0.122 3.838 3.960 0.000 0.000 0.252 34 G C 0.105 174.618 174.900 -0.645 0.000 0.994 34 G CA 0.755 45.576 45.100 -0.465 0.000 0.698 34 G HN 1.961 nan 8.290 nan 0.000 0.521 35 F N 0.417 120.164 119.950 -0.338 0.000 2.480 35 F HA 0.653 5.180 4.527 0.000 0.000 0.319 35 F C -0.584 175.019 175.800 -0.328 0.000 1.230 35 F CA -2.774 54.862 58.000 -0.607 0.000 1.285 35 F CB -0.880 37.992 39.000 -0.214 0.000 1.208 35 F HN 0.073 nan 8.300 nan 0.000 0.579 36 P HA 0.182 nan 4.420 nan 0.000 0.272 36 P C -1.013 175.952 177.300 -0.558 0.000 1.223 36 P CA 0.162 63.125 63.100 -0.228 0.000 0.784 36 P CB 0.898 32.442 31.700 -0.260 0.000 0.923 37 H N 0.562 119.552 119.070 -0.132 0.000 2.985 37 H HA 0.416 4.973 4.556 0.000 0.000 0.360 37 H C 0.075 175.336 175.328 -0.112 0.000 1.221 37 H CA -0.358 55.617 56.048 -0.123 0.000 1.121 37 H CB 2.205 32.016 29.762 0.081 0.000 1.854 37 H HN 0.560 nan 8.280 nan 0.000 0.551 38 N N 0.341 119.098 118.700 0.094 0.000 2.902 38 N HA 0.301 5.041 4.740 0.000 0.000 0.268 38 N C -1.407 174.113 175.510 0.016 0.000 1.450 38 N CA -0.692 52.402 53.050 0.072 0.000 0.819 38 N CB 1.589 40.168 38.487 0.153 0.000 1.540 38 N HN 0.336 nan 8.380 nan 0.000 0.545 39 I N 0.974 121.438 120.570 -0.177 0.000 2.493 39 I HA 0.327 4.497 4.170 0.000 0.000 0.279 39 I C -0.892 174.976 176.117 -0.415 0.000 1.045 39 I CA -0.685 60.383 61.300 -0.388 0.000 1.106 39 I CB 0.935 38.489 38.000 -0.744 0.000 1.216 39 I HN 0.307 nan 8.210 nan 0.000 0.459 40 V N 6.360 125.983 119.914 -0.484 0.000 2.378 40 V HA 0.430 4.550 4.120 0.000 0.000 0.288 40 V C -0.081 175.655 176.094 -0.597 0.000 1.016 40 V CA -0.585 61.417 62.300 -0.496 0.000 0.840 40 V CB 1.639 33.087 31.823 -0.624 0.000 0.994 40 V HN 0.319 nan 8.190 nan 0.000 0.431 41 F N 2.473 122.324 119.950 -0.164 0.000 2.429 41 F HA 0.302 4.829 4.527 0.000 0.000 0.348 41 F C 0.788 176.623 175.800 0.057 0.000 1.109 41 F CA -0.105 57.904 58.000 0.015 0.000 1.232 41 F CB 0.632 39.686 39.000 0.090 0.000 1.157 41 F HN 0.450 nan 8.300 nan 0.000 0.564 42 D N 2.344 122.945 120.400 0.335 0.000 2.295 42 D HA 0.104 4.745 4.640 0.000 0.000 0.248 42 D C 0.700 177.144 176.300 0.240 0.000 1.154 42 D CA -0.148 54.055 54.000 0.338 0.000 0.857 42 D CB 1.049 42.057 40.800 0.346 0.000 1.117 42 D HN 0.475 nan 8.370 nan 0.000 0.468 43 E N 1.822 122.133 120.200 0.186 0.000 2.160 43 E HA -0.141 4.209 4.350 0.000 0.000 0.195 43 E C 0.863 177.514 176.600 0.086 0.000 0.991 43 E CA 1.102 57.573 56.400 0.118 0.000 0.810 43 E CB 0.141 29.897 29.700 0.093 0.000 0.742 43 E HN 0.495 nan 8.360 nan 0.000 0.466 44 D N -0.665 119.791 120.400 0.093 0.000 2.363 44 D HA 0.068 4.708 4.640 0.000 0.000 0.226 44 D C 0.011 176.346 176.300 0.059 0.000 1.020 44 D CA 0.645 54.682 54.000 0.062 0.000 0.892 44 D CB 0.415 41.249 40.800 0.055 0.000 0.900 44 D HN 0.137 nan 8.370 nan 0.000 0.531 45 A N 1.044 123.916 122.820 0.085 0.000 3.176 45 A HA 0.444 4.764 4.320 0.000 0.000 0.265 45 A C 0.072 177.691 177.584 0.059 0.000 0.936 45 A CA -0.544 51.538 52.037 0.075 0.000 1.033 45 A CB -0.358 18.708 19.000 0.110 0.000 1.158 45 A HN 0.185 nan 8.150 nan 0.000 0.485 46 I N -3.523 117.027 120.570 -0.033 0.000 2.969 46 I HA 0.761 4.931 4.170 0.000 0.000 0.307 46 I C -3.020 172.931 176.117 -0.277 0.000 1.149 46 I CA -2.923 58.244 61.300 -0.221 0.000 1.008 46 I CB 1.679 39.592 38.000 -0.144 0.000 1.232 46 I HN -0.074 nan 8.210 nan 0.000 0.435 47 P HA 0.158 nan 4.420 nan 0.000 0.270 47 P C -0.471 176.737 177.300 -0.153 0.000 1.223 47 P CA -0.084 62.852 63.100 -0.273 0.000 0.785 47 P CB 0.503 32.022 31.700 -0.302 0.000 0.923 48 S N 0.759 116.405 115.700 -0.091 0.000 2.552 48 S HA 0.307 4.777 4.470 0.000 0.000 0.289 48 S C 1.553 176.125 174.600 -0.047 0.000 1.304 48 S CA 1.088 59.256 58.200 -0.054 0.000 1.063 48 S CB -0.449 62.730 63.200 -0.035 0.000 0.848 48 S HN 0.922 nan 8.310 nan 0.000 0.499 49 G N 1.525 110.305 108.800 -0.032 0.000 2.225 49 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 49 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 49 G C 0.136 175.024 174.900 -0.021 0.000 0.988 49 G CA 0.078 45.165 45.100 -0.022 0.000 0.625 49 G HN 0.734 nan 8.290 nan 0.000 0.527 50 V N 1.531 121.424 119.914 -0.036 0.000 2.607 50 V HA 0.529 4.649 4.120 0.000 0.000 0.289 50 V C 0.381 176.465 176.094 -0.017 0.000 1.053 50 V CA -0.702 61.582 62.300 -0.026 0.000 0.996 50 V CB 1.740 33.535 31.823 -0.047 0.000 0.995 50 V HN 0.397 nan 8.190 nan 0.000 0.476 51 N N 2.812 121.507 118.700 -0.008 0.000 2.457 51 N HA 0.365 5.105 4.740 0.000 0.000 0.250 51 N C 0.701 176.217 175.510 0.010 0.000 0.982 51 N CA 0.172 53.224 53.050 0.005 0.000 0.941 51 N CB 1.856 40.346 38.487 0.005 0.000 1.120 51 N HN 0.720 nan 8.380 nan 0.000 0.505 52 A N 3.692 126.536 122.820 0.041 0.000 1.908 52 A HA -0.161 4.159 4.320 0.000 0.000 0.218 52 A C 1.512 179.150 177.584 0.090 0.000 1.181 52 A CA 1.483 53.575 52.037 0.091 0.000 0.627 52 A CB -0.251 18.832 19.000 0.138 0.000 0.818 52 A HN 0.709 nan 8.150 nan 0.000 0.445 53 D N 0.014 120.451 120.400 0.062 0.000 2.117 53 D HA -0.059 4.581 4.640 0.000 0.000 0.197 53 D C 2.196 178.520 176.300 0.041 0.000 0.987 53 D CA 1.494 55.523 54.000 0.049 0.000 0.829 53 D CB -0.429 40.392 40.800 0.034 0.000 0.961 53 D HN 0.435 nan 8.370 nan 0.000 0.460 54 A N 0.938 123.775 122.820 0.029 0.000 2.019 54 A HA -0.110 4.210 4.320 0.000 0.000 0.219 54 A C 2.200 179.807 177.584 0.038 0.000 1.164 54 A CA 1.090 53.142 52.037 0.025 0.000 0.644 54 A CB -0.643 18.363 19.000 0.011 0.000 0.805 54 A HN 0.452 nan 8.150 nan 0.000 0.449 55 I N -4.198 116.382 120.570 0.017 0.000 3.968 55 I HA 0.228 4.398 4.170 0.000 0.000 0.328 55 I C 0.336 176.582 176.117 0.216 0.000 1.290 55 I CA -0.198 61.106 61.300 0.008 0.000 1.163 55 I CB 0.246 38.059 38.000 -0.312 0.000 1.024 55 I HN -0.049 nan 8.210 nan 0.000 0.413 56 S N 1.582 117.404 115.700 0.203 0.000 2.617 56 S HA 0.511 4.981 4.470 0.000 0.000 0.269 56 S C 0.007 174.536 174.600 -0.118 0.000 1.292 56 S CA -0.520 57.784 58.200 0.172 0.000 1.010 56 S CB 1.606 64.864 63.200 0.097 0.000 0.944 56 S HN 0.418 nan 8.310 nan 0.000 0.536 62 Y N 0.506 120.782 120.300 -0.040 0.000 2.683 62 Y HA 0.194 4.744 4.550 0.000 0.000 0.340 62 Y C 0.822 176.720 175.900 -0.003 0.000 1.245 62 Y CA -0.153 57.938 58.100 -0.015 0.000 1.485 62 Y CB 0.186 38.640 38.460 -0.009 0.000 1.328 62 Y HN 0.225 nan 8.280 nan 0.000 0.603 63 L N 4.018 125.349 121.223 0.179 0.000 2.275 63 L HA 0.325 4.665 4.340 0.000 0.000 0.288 63 L C 1.005 177.909 176.870 0.056 0.000 1.046 63 L CA 0.173 55.076 54.840 0.104 0.000 0.805 63 L CB 0.590 42.729 42.059 0.132 0.000 1.193 63 L HN 0.556 nan 8.230 nan 0.000 0.426 64 N N 1.548 120.233 118.700 -0.026 0.000 2.332 64 N HA 0.244 4.984 4.740 0.000 0.000 0.190 64 N C 0.068 175.326 175.510 -0.419 0.000 1.117 64 N CA 0.161 53.152 53.050 -0.099 0.000 0.883 64 N CB 0.953 39.435 38.487 -0.008 0.000 1.089 64 N HN 0.613 nan 8.380 nan 0.000 0.480 65 A N 1.710 124.278 122.820 -0.420 0.000 2.340 65 A HA 0.667 4.987 4.320 0.000 0.000 0.331 65 A C -2.600 174.632 177.584 -0.588 0.000 1.140 65 A CA -1.521 50.197 52.037 -0.531 0.000 0.801 65 A CB 0.911 19.777 19.000 -0.223 0.000 1.234 65 A HN -0.171 nan 8.150 nan 0.000 0.469 66 P HA 0.288 nan 4.420 nan 0.000 0.265 66 P C 1.044 178.297 177.300 -0.079 0.000 1.193 66 P CA 1.930 64.913 63.100 -0.195 0.000 0.765 66 P CB 0.761 32.459 31.700 -0.002 0.000 0.823 67 G N 1.619 110.418 108.800 -0.002 0.000 2.225 67 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 67 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 67 G C 0.293 175.205 174.900 0.021 0.000 0.988 67 G CA -0.023 45.088 45.100 0.019 0.000 0.625 67 G HN 0.628 nan 8.290 nan 0.000 0.527 68 E N 1.412 121.609 120.200 -0.005 0.000 2.465 68 E HA 0.400 4.750 4.350 0.000 0.000 0.260 68 E C -0.138 176.517 176.600 0.091 0.000 0.980 68 E CA 0.743 57.157 56.400 0.023 0.000 0.927 68 E CB 0.236 29.929 29.700 -0.013 0.000 0.934 68 E HN 0.224 nan 8.360 nan 0.000 0.459 69 T N 4.130 118.749 114.554 0.109 0.000 2.863 69 T HA 0.274 4.624 4.350 0.000 0.000 0.285 69 T C -1.485 173.351 174.700 0.226 0.000 1.009 69 T CA -0.500 61.693 62.100 0.155 0.000 0.989 69 T CB 0.718 69.640 68.868 0.090 0.000 1.004 69 T HN 0.376 nan 8.240 nan 0.000 0.455 70 Y N 1.651 122.044 120.300 0.154 0.000 2.331 70 Y HA 0.622 5.172 4.550 0.000 0.000 0.334 70 Y C -0.783 175.249 175.900 0.220 0.000 0.960 70 Y CA -1.008 57.187 58.100 0.158 0.000 1.130 70 Y CB 1.312 39.855 38.460 0.138 0.000 1.164 70 Y HN 0.583 nan 8.280 nan 0.000 0.458 71 S N 5.039 120.464 115.700 -0.458 0.000 2.482 71 S HA 0.766 5.236 4.470 0.000 0.000 0.303 71 S C -1.453 172.789 174.600 -0.597 0.000 1.091 71 S CA -0.769 57.185 58.200 -0.411 0.000 1.057 71 S CB 1.748 64.829 63.200 -0.198 0.000 1.031 71 S HN 0.605 nan 8.310 nan 0.000 0.485 72 V N 3.285 122.960 119.914 -0.399 0.000 2.777 72 V HA 0.543 4.663 4.120 0.000 0.000 0.306 72 V C -1.116 174.864 176.094 -0.189 0.000 1.112 72 V CA -0.800 61.332 62.300 -0.281 0.000 0.917 72 V CB 1.990 33.682 31.823 -0.218 0.000 1.018 72 V HN 0.852 nan 8.190 nan 0.000 0.426 73 K N 6.004 126.311 120.400 -0.155 0.000 2.183 73 K HA 0.711 5.031 4.320 0.000 0.000 0.274 73 K C -1.385 175.123 176.600 -0.153 0.000 1.009 73 K CA -0.486 55.718 56.287 -0.139 0.000 0.888 73 K CB 1.107 33.547 32.500 -0.100 0.000 1.078 73 K HN 0.706 nan 8.250 nan 0.000 0.459 74 L N 3.822 124.938 121.223 -0.179 0.000 2.346 74 L HA 0.417 4.757 4.340 0.000 0.000 0.276 74 L C 0.871 177.682 176.870 -0.100 0.000 1.006 74 L CA -0.561 54.155 54.840 -0.208 0.000 0.817 74 L CB 2.058 43.843 42.059 -0.457 0.000 1.272 74 L HN 0.941 nan 8.230 nan 0.000 0.421 75 T N -2.060 112.481 114.554 -0.021 0.000 3.028 75 T HA 0.259 4.609 4.350 0.000 0.000 0.250 75 T C 0.699 175.435 174.700 0.061 0.000 0.979 75 T CA 0.275 62.381 62.100 0.009 0.000 1.004 75 T CB 0.350 69.217 68.868 -0.001 0.000 1.120 75 T HN 0.493 nan 8.240 nan 0.000 0.482 76 A N 2.038 124.930 122.820 0.120 0.000 2.454 76 A HA 0.748 5.069 4.320 0.000 0.000 0.260 76 A C 0.765 178.450 177.584 0.168 0.000 1.106 76 A CA -0.218 51.889 52.037 0.116 0.000 0.780 76 A CB -0.457 18.591 19.000 0.079 0.000 1.044 76 A HN 0.886 nan 8.150 nan 0.000 0.498 77 A N 2.303 125.180 122.820 0.096 0.000 2.445 77 A HA 0.657 4.977 4.320 0.000 0.000 0.242 77 A C 1.027 178.657 177.584 0.077 0.000 1.075 77 A CA 0.771 52.867 52.037 0.099 0.000 0.777 77 A CB -0.116 18.916 19.000 0.055 0.000 1.013 77 A HN 2.746 nan 8.150 nan 0.000 0.493 78 G N 0.891 109.758 108.800 0.110 0.000 2.302 78 G HA2 0.281 4.241 3.960 0.000 0.000 0.276 78 G HA3 0.281 4.241 3.960 0.000 0.000 0.276 78 G C -1.119 173.856 174.900 0.125 0.000 1.316 78 G CA -0.519 44.609 45.100 0.047 0.000 0.988 78 G HN 0.813 nan 8.290 nan 0.000 0.479 79 E N -0.661 119.567 120.200 0.047 0.000 2.207 79 E HA 0.600 4.950 4.350 0.000 0.000 0.270 79 E C -1.631 175.047 176.600 0.130 0.000 0.927 79 E CA -0.589 55.912 56.400 0.168 0.000 0.799 79 E CB 2.142 31.911 29.700 0.115 0.000 1.172 79 E HN 0.376 nan 8.360 nan 0.000 0.404 80 Y N 0.018 120.433 120.300 0.191 0.000 2.363 80 Y HA 0.373 4.923 4.550 0.000 0.000 0.325 80 Y C 0.496 176.621 175.900 0.376 0.000 0.984 80 Y CA -0.853 57.432 58.100 0.308 0.000 1.248 80 Y CB 1.955 40.651 38.460 0.393 0.000 1.116 80 Y HN 0.588 nan 8.280 nan 0.000 0.470 81 G N 2.754 111.808 108.800 0.423 0.000 2.395 81 G HA2 0.465 4.426 3.960 0.000 0.000 0.283 81 G HA3 0.465 4.426 3.960 0.000 0.000 0.283 81 G C -1.348 173.739 174.900 0.311 0.000 1.178 81 G CA -0.263 45.006 45.100 0.282 0.000 0.837 81 G HN 0.609 nan 8.290 nan 0.000 0.518 82 Y N 0.224 120.511 120.300 -0.022 0.000 2.670 82 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 82 Y C -1.121 174.746 175.900 -0.055 0.000 1.185 82 Y CA -2.246 55.672 58.100 -0.303 0.000 1.053 82 Y CB 1.266 39.103 38.460 -1.039 0.000 1.298 82 Y HN 0.866 nan 8.280 nan 0.000 0.459 83 Y N -1.183 119.106 120.300 -0.018 0.000 2.670 83 Y HA 0.647 5.197 4.550 0.000 0.000 0.334 83 Y C -1.446 174.622 175.900 0.279 0.000 1.185 83 Y CA -2.257 55.931 58.100 0.147 0.000 1.053 83 Y CB 0.964 39.468 38.460 0.072 0.000 1.298 83 Y HN 1.048 nan 8.280 nan 0.000 0.459 84 C N 2.538 122.130 119.300 0.486 0.000 2.281 84 C HA 0.417 4.877 4.460 0.000 0.000 0.325 84 C C 1.256 176.411 174.990 0.275 0.000 1.282 84 C CA -0.088 59.112 59.018 0.303 0.000 1.640 84 C CB -0.253 27.612 27.740 0.208 0.000 2.288 84 C HN 1.040 nan 8.230 nan 0.000 0.507 85 E N 4.116 124.443 120.200 0.211 0.000 2.038 85 E HA -0.134 4.216 4.350 0.000 0.000 0.195 85 E C -0.536 176.102 176.600 0.063 0.000 1.000 85 E CA 1.702 58.239 56.400 0.228 0.000 0.803 85 E CB -0.382 29.452 29.700 0.224 0.000 0.750 85 E HN 0.720 nan 8.360 nan 0.000 0.448 86 P HA -0.139 nan 4.420 nan 0.000 0.225 86 P C 0.032 177.103 177.300 -0.382 0.000 1.148 86 P CA 1.494 64.397 63.100 -0.330 0.000 0.779 86 P CB -0.031 31.282 31.700 -0.645 0.000 0.780 87 H N -1.845 117.237 119.070 0.020 0.000 2.662 87 H HA 0.235 4.791 4.556 0.000 0.000 0.268 87 H C 2.011 177.342 175.328 0.005 0.000 1.152 87 H CA -0.286 55.759 56.048 -0.003 0.000 1.072 87 H CB 0.304 30.052 29.762 -0.023 0.000 1.660 87 H HN 0.068 nan 8.280 nan 0.000 0.584 88 Q N 1.018 120.889 119.800 0.118 0.000 2.084 88 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 88 Q C 2.310 178.320 176.000 0.018 0.000 0.978 88 Q CA 1.647 57.492 55.803 0.070 0.000 0.844 88 Q CB -0.122 28.618 28.738 0.004 0.000 0.898 88 Q HN 0.623 nan 8.270 nan 0.000 0.426 89 G N -0.101 108.710 108.800 0.020 0.000 2.448 89 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 89 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 89 G C 1.227 176.132 174.900 0.010 0.000 1.127 89 G CA 0.660 45.763 45.100 0.006 0.000 0.766 89 G HN 0.454 nan 8.290 nan 0.000 0.552 90 A N -0.337 122.500 122.820 0.029 0.000 2.238 90 A HA 0.480 4.800 4.320 0.000 0.000 0.208 90 A C 1.903 179.477 177.584 -0.017 0.000 1.177 90 A CA 1.197 53.236 52.037 0.004 0.000 0.804 90 A CB -0.441 18.559 19.000 0.001 0.000 0.823 90 A HN 1.550 nan 8.150 nan 0.000 0.482 91 G N -1.306 107.491 108.800 -0.006 0.000 2.132 91 G HA2 -0.259 3.701 3.960 0.000 0.000 0.234 91 G HA3 -0.259 3.701 3.960 0.000 0.000 0.234 91 G C 0.244 175.132 174.900 -0.020 0.000 0.989 91 G CA 0.274 45.365 45.100 -0.014 0.000 0.676 91 G HN 0.601 nan 8.290 nan 0.000 0.522 92 M N 1.514 121.099 119.600 -0.025 0.000 3.011 92 M HA 0.494 4.974 4.480 0.000 0.000 0.292 92 M C 0.474 176.828 176.300 0.090 0.000 1.440 92 M CA -0.269 54.959 55.300 -0.119 0.000 1.552 92 M CB -0.009 32.450 32.600 -0.234 0.000 1.187 92 M HN 0.625 nan 8.290 nan 0.000 0.520 93 V N 1.012 121.026 119.914 0.166 0.000 2.962 93 V HA 1.115 5.235 4.120 0.000 0.000 0.313 93 V C -0.371 175.757 176.094 0.057 0.000 1.099 93 V CA -0.376 62.029 62.300 0.174 0.000 0.971 93 V CB 1.586 33.443 31.823 0.057 0.000 1.028 93 V HN 0.653 nan 8.190 nan 0.000 0.430 94 G N 1.497 110.007 108.800 -0.483 0.000 2.721 94 G HA2 0.754 4.714 3.960 0.000 0.000 0.296 94 G HA3 0.754 4.714 3.960 0.000 0.000 0.296 94 G C -1.652 172.895 174.900 -0.588 0.000 1.383 94 G CA -0.703 44.021 45.100 -0.627 0.000 0.788 94 G HN 1.131 nan 8.290 nan 0.000 0.500 95 K N -0.732 119.584 120.400 -0.139 0.000 2.542 95 K HA 0.659 4.979 4.320 0.000 0.000 0.259 95 K C -1.811 174.970 176.600 0.302 0.000 0.932 95 K CA -0.671 55.706 56.287 0.151 0.000 0.820 95 K CB 2.033 34.593 32.500 0.101 0.000 1.345 95 K HN 0.393 nan 8.250 nan 0.000 0.432 96 I N 4.828 125.624 120.570 0.377 0.000 2.465 96 I HA 0.408 4.578 4.170 0.000 0.000 0.291 96 I C -0.724 175.549 176.117 0.261 0.000 1.014 96 I CA -0.838 60.619 61.300 0.262 0.000 1.093 96 I CB 1.830 39.937 38.000 0.179 0.000 1.267 96 I HN 0.496 nan 8.210 nan 0.000 0.431 97 I N 6.694 127.365 120.570 0.167 0.000 2.339 97 I HA 0.330 4.500 4.170 0.000 0.000 0.290 97 I C -0.536 175.654 176.117 0.122 0.000 0.994 97 I CA -0.702 60.697 61.300 0.163 0.000 1.191 97 I CB 1.595 39.661 38.000 0.110 0.000 1.343 97 I HN 0.164 nan 8.210 nan 0.000 0.458 98 V N 6.946 126.963 119.914 0.171 0.000 2.370 98 V HA 0.323 4.443 4.120 0.000 0.000 0.279 98 V C 0.145 176.296 176.094 0.094 0.000 1.029 98 V CA -0.559 61.808 62.300 0.111 0.000 0.870 98 V CB 1.286 33.206 31.823 0.163 0.000 0.984 98 V HN 0.722 nan 8.190 nan 0.000 0.451 99 Q N 0.000 119.831 119.800 0.052 0.000 2.315 99 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 99 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 99 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 99 Q HN 0.000 nan 8.270 nan 0.000 0.481