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 1rki_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKHIIIKTI PKKEEIISRD LcDcIYYYDN SVIcKPIGPS KVYVSTSLEN DATA SEQUENCE LEKcLQLHYF KKLVKNIEIF DEVHNSKPNC DKCLIVEIGG VYFVRRV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 2.921 123.309 120.400 -0.021 0.000 2.368 2 K HA 0.323 4.648 4.320 0.010 0.000 0.282 2 K C -0.881 175.647 176.600 -0.120 0.000 1.035 2 K CA -0.188 56.044 56.287 -0.092 0.000 0.973 2 K CB 0.744 33.188 32.500 -0.093 0.000 0.957 2 K HN 0.636 nan 8.250 nan 0.000 0.474 3 K N 2.402 122.689 120.400 -0.189 0.000 2.245 3 K HA 0.350 4.676 4.320 0.010 0.000 0.234 3 K C -0.523 175.832 176.600 -0.408 0.000 1.021 3 K CA -0.728 55.480 56.287 -0.131 0.000 0.898 3 K CB 1.198 33.686 32.500 -0.020 0.000 1.163 3 K HN 0.641 nan 8.250 nan 0.000 0.459 4 H N 0.921 120.091 119.070 0.167 0.000 2.860 4 H HA 0.411 4.973 4.556 0.011 0.000 0.312 4 H C -0.603 174.975 175.328 0.417 0.000 0.995 4 H CA -0.517 55.705 56.048 0.290 0.000 1.311 4 H CB 0.733 30.711 29.762 0.360 0.000 1.478 4 H HN 0.314 nan 8.280 nan 0.000 0.508 5 I N 4.191 124.906 120.570 0.241 0.000 2.474 5 I HA 0.218 4.394 4.170 0.010 0.000 0.294 5 I C -0.121 176.116 176.117 0.201 0.000 1.005 5 I CA -0.646 60.766 61.300 0.187 0.000 1.113 5 I CB 2.118 40.123 38.000 0.008 0.000 1.289 5 I HN 0.328 nan 8.210 nan 0.000 0.436 6 I N 6.728 127.421 120.570 0.205 0.000 2.339 6 I HA 0.426 4.602 4.170 0.010 0.000 0.290 6 I C -0.101 176.052 176.117 0.059 0.000 0.994 6 I CA -0.379 60.996 61.300 0.125 0.000 1.191 6 I CB 1.092 39.138 38.000 0.076 0.000 1.343 6 I HN 0.413 nan 8.210 nan 0.000 0.458 7 I N 5.538 126.129 120.570 0.035 0.000 2.377 7 I HA 0.303 4.479 4.170 0.010 0.000 0.293 7 I C 0.114 176.239 176.117 0.012 0.000 0.987 7 I CA -0.841 60.466 61.300 0.011 0.000 1.185 7 I CB 1.739 39.736 38.000 -0.006 0.000 1.341 7 I HN 0.462 nan 8.210 nan 0.000 0.455 8 K N 5.167 125.571 120.400 0.006 0.000 2.213 8 K HA 0.480 4.806 4.320 0.010 0.000 0.270 8 K C -0.092 176.509 176.600 0.001 0.000 1.002 8 K CA -0.363 55.926 56.287 0.003 0.000 0.868 8 K CB 1.295 33.795 32.500 0.001 0.000 1.093 8 K HN 0.773 nan 8.250 nan 0.000 0.454 9 T N 0.874 115.428 114.554 0.001 0.000 2.708 9 T HA 0.608 4.964 4.350 0.010 0.000 0.256 9 T C -0.073 174.624 174.700 -0.006 0.000 0.946 9 T CA -0.798 61.301 62.100 -0.001 0.000 1.039 9 T CB 0.243 69.114 68.868 0.004 0.000 1.557 9 T HN 0.333 nan 8.240 nan 0.000 0.576 10 I N 0.212 120.776 120.570 -0.010 0.000 2.648 10 I HA 0.463 4.639 4.170 0.010 0.000 0.304 10 I C -2.085 174.028 176.117 -0.007 0.000 1.009 10 I CA -2.876 58.417 61.300 -0.010 0.000 1.114 10 I CB 1.402 39.393 38.000 -0.016 0.000 1.293 10 I HN 0.330 nan 8.210 nan 0.000 0.449 11 P HA -0.111 nan 4.420 nan 0.000 0.217 11 P C 1.078 178.376 177.300 -0.002 0.000 1.150 11 P CA 1.223 64.322 63.100 -0.002 0.000 0.832 11 P CB 0.129 31.828 31.700 -0.002 0.000 0.787 12 K N -0.355 120.041 120.400 -0.006 0.000 2.365 12 K HA -0.015 4.311 4.320 0.010 0.000 0.199 12 K C 1.336 177.930 176.600 -0.011 0.000 1.045 12 K CA 0.929 57.212 56.287 -0.008 0.000 0.962 12 K CB -0.135 32.358 32.500 -0.011 0.000 0.759 12 K HN 0.172 nan 8.250 nan 0.000 0.469 13 K N 0.186 120.578 120.400 -0.014 0.000 2.358 13 K HA 0.056 4.381 4.320 0.010 0.000 0.200 13 K C 1.355 177.956 176.600 0.002 0.000 1.030 13 K CA -0.008 56.268 56.287 -0.019 0.000 1.097 13 K CB 0.858 33.335 32.500 -0.039 0.000 0.862 13 K HN 0.210 nan 8.250 nan 0.000 0.534 14 E N 1.653 121.859 120.200 0.009 0.000 2.204 14 E HA -0.157 4.199 4.350 0.010 0.000 0.194 14 E C 1.383 178.003 176.600 0.034 0.000 0.989 14 E CA 0.811 57.223 56.400 0.020 0.000 0.824 14 E CB 0.346 30.056 29.700 0.016 0.000 0.756 14 E HN 0.238 nan 8.360 nan 0.000 0.477 15 E N 0.296 120.518 120.200 0.035 0.000 2.274 15 E HA -0.122 4.233 4.350 0.010 0.000 0.194 15 E C 2.011 178.659 176.600 0.079 0.000 0.996 15 E CA 0.290 56.719 56.400 0.048 0.000 0.840 15 E CB 0.158 29.882 29.700 0.041 0.000 0.772 15 E HN 0.346 nan 8.360 nan 0.000 0.491 16 I N 1.144 121.766 120.570 0.088 0.000 2.361 16 I HA -0.252 3.924 4.170 0.010 0.000 0.251 16 I C 2.198 178.446 176.117 0.218 0.000 1.133 16 I CA 0.795 62.192 61.300 0.161 0.000 1.413 16 I CB -0.561 37.489 38.000 0.083 0.000 1.073 16 I HN 0.150 nan 8.210 nan 0.000 0.424 17 I N 1.076 121.719 120.570 0.122 0.000 2.235 17 I HA -0.165 4.011 4.170 0.010 0.000 0.241 17 I C 2.806 178.941 176.117 0.031 0.000 1.085 17 I CA 1.535 62.876 61.300 0.068 0.000 1.378 17 I CB -1.401 36.618 38.000 0.032 0.000 1.076 17 I HN 0.234 nan 8.210 nan 0.000 0.415 18 S N 0.484 116.206 115.700 0.037 0.000 2.428 18 S HA -0.113 4.363 4.470 0.010 0.000 0.230 18 S C 2.105 176.722 174.600 0.027 0.000 1.014 18 S CA 0.682 58.896 58.200 0.023 0.000 0.957 18 S CB -0.144 63.073 63.200 0.029 0.000 0.784 18 S HN 0.377 nan 8.310 nan 0.000 0.499 19 R N 0.906 121.440 120.500 0.057 0.000 2.038 19 R HA 0.079 4.425 4.340 0.010 0.000 0.214 19 R C 1.502 177.863 176.300 0.103 0.000 1.249 19 R CA 0.976 57.117 56.100 0.068 0.000 1.025 19 R CB -0.228 30.118 30.300 0.077 0.000 0.911 19 R HN 0.252 nan 8.270 nan 0.000 0.456 20 D N 1.145 121.655 120.400 0.183 0.000 2.097 20 D HA -0.168 4.478 4.640 0.010 0.000 0.197 20 D C 1.863 178.307 176.300 0.240 0.000 0.984 20 D CA 0.908 55.086 54.000 0.297 0.000 0.826 20 D CB -0.245 40.867 40.800 0.520 0.000 0.973 20 D HN 0.103 nan 8.370 nan 0.000 0.460 21 L N 0.731 121.964 121.223 0.017 0.000 2.017 21 L HA -0.154 4.192 4.340 0.010 0.000 0.208 21 L C 2.285 179.037 176.870 -0.197 0.000 1.073 21 L CA 1.555 56.096 54.840 -0.499 0.000 0.745 21 L CB -0.528 41.165 42.059 -0.610 0.000 0.894 21 L HN 0.058 nan 8.230 nan 0.000 0.432 22 c N -0.276 118.276 118.600 -0.080 0.000 2.429 22 c HA -0.143 4.433 4.570 0.010 0.000 0.277 22 c C 2.342 176.453 174.090 0.035 0.000 1.262 22 c CA 0.794 57.099 56.329 -0.040 0.000 1.733 22 c CB -1.142 41.338 42.510 -0.050 0.000 2.010 22 c HN 0.581 nan 8.230 nan 0.000 0.483 23 D N -0.445 119.999 120.400 0.074 0.000 2.144 23 D HA -0.130 4.516 4.640 0.010 0.000 0.199 23 D C 2.136 178.540 176.300 0.174 0.000 0.984 23 D CA 1.117 55.204 54.000 0.145 0.000 0.834 23 D CB -0.585 40.293 40.800 0.130 0.000 0.955 23 D HN 0.560 nan 8.370 nan 0.000 0.465 24 c N 0.255 118.941 118.600 0.143 0.000 2.462 24 c HA -0.042 4.534 4.570 0.010 0.000 0.278 24 c C 2.743 176.978 174.090 0.241 0.000 1.253 24 c CA 0.227 56.661 56.329 0.175 0.000 1.713 24 c CB -1.156 41.467 42.510 0.187 0.000 2.049 24 c HN 0.249 nan 8.230 nan 0.000 0.477 25 I N -0.323 120.354 120.570 0.178 0.000 2.394 25 I HA -0.150 4.026 4.170 0.010 0.000 0.251 25 I C 2.412 178.700 176.117 0.285 0.000 1.136 25 I CA 1.375 62.813 61.300 0.230 0.000 1.425 25 I CB -0.672 37.374 38.000 0.077 0.000 1.079 25 I HN 0.394 nan 8.210 nan 0.000 0.425 26 Y N 0.731 121.078 120.300 0.079 0.000 2.256 26 Y HA -0.341 4.215 4.550 0.011 0.000 0.288 26 Y C 2.460 178.377 175.900 0.028 0.000 1.155 26 Y CA 1.216 59.343 58.100 0.045 0.000 1.203 26 Y CB -0.864 37.616 38.460 0.033 0.000 0.980 26 Y HN 0.250 nan 8.280 nan 0.000 0.530 27 Y N -0.591 119.671 120.300 -0.062 0.000 2.128 27 Y HA -0.340 4.215 4.550 0.009 0.000 0.284 27 Y C 1.814 177.522 175.900 -0.322 0.000 1.154 27 Y CA 2.292 60.206 58.100 -0.309 0.000 1.149 27 Y CB -0.949 37.225 38.460 -0.476 0.000 0.976 27 Y HN 0.175 nan 8.280 nan 0.000 0.505 28 Y N -1.080 119.211 120.300 -0.014 0.000 2.475 28 Y HA 0.074 4.629 4.550 0.010 0.000 0.289 28 Y C 0.305 176.157 175.900 -0.079 0.000 1.121 28 Y CA 0.678 58.729 58.100 -0.083 0.000 1.257 28 Y CB 0.397 38.885 38.460 0.046 0.000 1.026 28 Y HN -0.011 nan 8.280 nan 0.000 0.555 29 D N -0.942 119.523 120.400 0.109 0.000 2.336 29 D HA 0.143 4.788 4.640 0.010 0.000 0.248 29 D C -0.176 176.207 176.300 0.139 0.000 1.326 29 D CA -0.244 53.811 54.000 0.092 0.000 0.973 29 D CB 0.177 41.037 40.800 0.100 0.000 1.255 29 D HN -0.123 nan 8.370 nan 0.000 0.558 30 N N 0.870 119.605 118.700 0.059 0.000 2.519 30 N HA -0.075 4.670 4.740 0.010 0.000 0.186 30 N C 0.750 176.392 175.510 0.221 0.000 1.062 30 N CA 0.558 53.669 53.050 0.102 0.000 0.910 30 N CB 0.275 38.754 38.487 -0.015 0.000 0.958 30 N HN 0.208 nan 8.380 nan 0.000 0.445 31 S N -0.378 115.403 115.700 0.135 0.000 2.539 31 S HA 0.122 4.597 4.470 0.010 0.000 0.221 31 S C 0.548 175.182 174.600 0.055 0.000 0.987 31 S CA -0.429 57.823 58.200 0.086 0.000 0.929 31 S CB 0.779 64.007 63.200 0.047 0.000 0.832 31 S HN 0.056 nan 8.310 nan 0.000 0.492 32 V N 3.725 123.681 119.914 0.070 0.000 2.694 32 V HA 0.114 4.239 4.120 0.010 0.000 0.306 32 V C -0.574 175.482 176.094 -0.063 0.000 1.054 32 V CA 0.465 62.760 62.300 -0.010 0.000 1.161 32 V CB 0.222 32.051 31.823 0.011 0.000 0.916 32 V HN 0.243 nan 8.190 nan 0.000 0.490 33 I N 6.458 126.989 120.570 -0.064 0.000 2.509 33 I HA 0.449 4.624 4.170 0.010 0.000 0.293 33 I C -0.249 175.836 176.117 -0.053 0.000 1.020 33 I CA -0.212 61.073 61.300 -0.026 0.000 1.088 33 I CB 1.309 39.367 38.000 0.097 0.000 1.267 33 I HN 0.770 nan 8.210 nan 0.000 0.430 34 c N 6.906 125.499 118.600 -0.011 0.000 2.609 34 c HA 0.650 5.226 4.570 0.010 0.000 0.313 34 c C -1.103 173.040 174.090 0.089 0.000 1.175 34 c CA -0.452 55.884 56.329 0.011 0.000 1.434 34 c CB 1.437 43.922 42.510 -0.041 0.000 2.005 34 c HN 0.882 nan 8.230 nan 0.000 0.471 35 K N 5.449 125.948 120.400 0.165 0.000 2.615 35 K HA 0.378 4.704 4.320 0.010 0.000 0.249 35 K C -2.878 173.798 176.600 0.127 0.000 0.977 35 K CA -1.246 55.130 56.287 0.149 0.000 0.833 35 K CB 2.249 34.860 32.500 0.185 0.000 1.208 35 K HN 0.433 nan 8.250 nan 0.000 0.443 36 P HA 0.066 nan 4.420 nan 0.000 0.268 36 P C 0.336 177.667 177.300 0.052 0.000 1.204 36 P CA -0.053 63.082 63.100 0.058 0.000 0.768 36 P CB 0.392 32.114 31.700 0.037 0.000 0.842 37 I N -0.072 120.526 120.570 0.047 0.000 4.323 37 I HA 0.512 4.688 4.170 0.010 0.000 0.328 37 I C 0.652 176.772 176.117 0.006 0.000 1.310 37 I CA -0.049 61.265 61.300 0.025 0.000 1.186 37 I CB 0.643 38.659 38.000 0.026 0.000 1.130 37 I HN 0.331 nan 8.210 nan 0.000 0.411 38 G N 1.182 109.987 108.800 0.009 0.000 2.606 38 G HA2 0.422 4.388 3.960 0.010 0.000 0.300 38 G HA3 0.422 4.388 3.960 0.010 0.000 0.300 38 G C -2.644 172.260 174.900 0.006 0.000 1.360 38 G CA -0.474 44.627 45.100 0.002 0.000 0.783 38 G HN -0.271 nan 8.290 nan 0.000 0.484 39 P HA 0.019 nan 4.420 nan 0.000 0.219 39 P C 1.013 178.316 177.300 0.005 0.000 1.146 39 P CA 1.297 64.399 63.100 0.004 0.000 0.808 39 P CB 0.314 32.014 31.700 0.001 0.000 0.779 40 S N -1.919 113.783 115.700 0.004 0.000 2.846 40 S HA 0.225 4.701 4.470 0.010 0.000 0.249 40 S C 0.268 174.872 174.600 0.007 0.000 1.028 40 S CA -0.305 57.897 58.200 0.004 0.000 1.043 40 S CB 0.498 63.698 63.200 -0.000 0.000 0.990 40 S HN 0.103 nan 8.310 nan 0.000 0.564 41 K N 1.531 121.938 120.400 0.012 0.000 2.427 41 K HA 0.685 5.010 4.320 0.010 0.000 0.252 41 K C -1.466 175.155 176.600 0.036 0.000 0.931 41 K CA -0.554 55.743 56.287 0.018 0.000 0.793 41 K CB 2.660 35.166 32.500 0.009 0.000 1.211 41 K HN -0.071 nan 8.250 nan 0.000 0.426 42 V N 2.819 122.762 119.914 0.049 0.000 2.638 42 V HA 0.242 4.367 4.120 0.010 0.000 0.306 42 V C -1.221 174.946 176.094 0.122 0.000 1.052 42 V CA -1.046 61.298 62.300 0.074 0.000 0.885 42 V CB 1.474 33.321 31.823 0.039 0.000 0.999 42 V HN 0.703 nan 8.190 nan 0.000 0.424 43 Y N 5.003 125.330 120.300 0.045 0.000 2.313 43 Y HA 0.700 5.258 4.550 0.012 0.000 0.332 43 Y C -0.550 175.393 175.900 0.073 0.000 1.071 43 Y CA -0.324 57.832 58.100 0.094 0.000 1.169 43 Y CB 1.426 39.975 38.460 0.149 0.000 1.192 43 Y HN 0.407 nan 8.280 nan 0.000 0.487 44 V N 5.344 124.917 119.914 -0.568 0.000 2.709 44 V HA 0.448 4.573 4.120 0.010 0.000 0.308 44 V C -0.889 174.758 176.094 -0.745 0.000 1.062 44 V CA -0.778 61.193 62.300 -0.549 0.000 0.901 44 V CB 1.882 33.560 31.823 -0.241 0.000 1.003 44 V HN 0.828 nan 8.190 nan 0.000 0.425 45 S N 2.354 117.697 115.700 -0.594 0.000 2.530 45 S HA 0.868 5.344 4.470 0.010 0.000 0.322 45 S C -0.595 173.845 174.600 -0.268 0.000 1.085 45 S CA -0.364 57.560 58.200 -0.460 0.000 1.096 45 S CB 1.718 64.711 63.200 -0.345 0.000 0.988 45 S HN 1.015 nan 8.310 nan 0.000 0.466 46 T N 1.238 115.648 114.554 -0.239 0.000 2.700 46 T HA 0.543 4.899 4.350 0.010 0.000 0.307 46 T C -0.605 174.023 174.700 -0.121 0.000 1.580 46 T CA -0.180 61.839 62.100 -0.136 0.000 0.992 46 T CB 0.987 69.803 68.868 -0.086 0.000 1.577 46 T HN 1.243 nan 8.240 nan 0.000 0.496 47 S N 1.202 116.858 115.700 -0.073 0.000 2.593 47 S HA 0.376 4.852 4.470 0.010 0.000 0.269 47 S C 1.738 176.302 174.600 -0.059 0.000 1.334 47 S CA -0.691 57.474 58.200 -0.059 0.000 1.015 47 S CB 0.172 63.349 63.200 -0.039 0.000 0.912 47 S HN 0.642 nan 8.310 nan 0.000 0.541 48 L N 0.550 121.744 121.223 -0.048 0.000 2.083 48 L HA -0.113 4.233 4.340 0.010 0.000 0.209 48 L C 2.903 179.740 176.870 -0.054 0.000 1.083 48 L CA 1.965 56.777 54.840 -0.047 0.000 0.752 48 L CB -0.708 41.331 42.059 -0.035 0.000 0.899 48 L HN 0.956 nan 8.230 nan 0.000 0.433 49 E N 0.577 120.745 120.200 -0.053 0.000 2.077 49 E HA -0.232 4.124 4.350 0.010 0.000 0.193 49 E C 1.906 178.442 176.600 -0.107 0.000 0.989 49 E CA 1.419 57.778 56.400 -0.068 0.000 0.800 49 E CB 0.097 29.764 29.700 -0.056 0.000 0.746 49 E HN 0.432 nan 8.360 nan 0.000 0.452 50 N N 0.723 119.366 118.700 -0.095 0.000 2.188 50 N HA -0.148 4.598 4.740 0.010 0.000 0.184 50 N C 1.937 177.385 175.510 -0.105 0.000 1.018 50 N CA 0.879 53.860 53.050 -0.114 0.000 0.858 50 N CB -0.436 38.038 38.487 -0.021 0.000 0.989 50 N HN 0.211 nan 8.380 nan 0.000 0.426 51 L N 2.105 123.281 121.223 -0.080 0.000 2.013 51 L HA -0.141 4.205 4.340 0.010 0.000 0.212 51 L C 1.871 178.693 176.870 -0.080 0.000 1.073 51 L CA 1.855 56.648 54.840 -0.079 0.000 0.753 51 L CB -0.518 41.496 42.059 -0.075 0.000 0.890 51 L HN 0.011 nan 8.230 nan 0.000 0.432 52 E N -0.068 120.085 120.200 -0.078 0.000 2.208 52 E HA -0.180 4.176 4.350 0.010 0.000 0.193 52 E C 2.141 178.698 176.600 -0.071 0.000 0.988 52 E CA 0.773 57.138 56.400 -0.057 0.000 0.828 52 E CB -0.137 29.534 29.700 -0.048 0.000 0.763 52 E HN 0.583 nan 8.360 nan 0.000 0.478 53 K N -0.163 120.144 120.400 -0.155 0.000 2.152 53 K HA -0.118 4.208 4.320 0.010 0.000 0.206 53 K C 2.137 178.700 176.600 -0.063 0.000 1.048 53 K CA 1.457 57.609 56.287 -0.224 0.000 0.933 53 K CB -0.041 32.061 32.500 -0.663 0.000 0.721 53 K HN 0.135 nan 8.250 nan 0.000 0.447 54 c N -0.458 118.136 118.600 -0.010 0.000 2.541 54 c HA 0.108 4.684 4.570 0.010 0.000 0.284 54 c C 2.274 176.460 174.090 0.160 0.000 1.341 54 c CA -0.325 56.069 56.329 0.107 0.000 1.732 54 c CB -0.464 42.042 42.510 -0.007 0.000 2.126 54 c HN 0.389 nan 8.230 nan 0.000 0.505 55 L N 2.049 123.293 121.223 0.035 0.000 2.275 55 L HA -0.142 4.204 4.340 0.010 0.000 0.215 55 L C 2.775 179.728 176.870 0.138 0.000 1.119 55 L CA 1.744 56.627 54.840 0.071 0.000 0.790 55 L CB -0.758 41.294 42.059 -0.010 0.000 0.919 55 L HN 0.537 nan 8.230 nan 0.000 0.443 56 Q N -0.666 119.199 119.800 0.108 0.000 2.291 56 Q HA -0.104 4.242 4.340 0.010 0.000 0.205 56 Q C 0.538 176.625 176.000 0.146 0.000 0.970 56 Q CA 0.510 56.373 55.803 0.101 0.000 0.876 56 Q CB -0.474 28.300 28.738 0.060 0.000 0.935 56 Q HN 0.435 nan 8.270 nan 0.000 0.455 57 L N 1.553 122.899 121.223 0.206 0.000 2.426 57 L HA 0.057 4.403 4.340 0.010 0.000 0.271 57 L C 1.345 178.337 176.870 0.204 0.000 1.169 57 L CA -0.262 54.698 54.840 0.200 0.000 0.836 57 L CB 0.358 42.544 42.059 0.212 0.000 1.112 57 L HN 0.168 nan 8.230 nan 0.000 0.465 58 H N 1.870 120.988 119.070 0.081 0.000 2.387 58 H HA -0.247 4.315 4.556 0.010 0.000 0.299 58 H C 1.762 177.120 175.328 0.049 0.000 1.090 58 H CA 1.931 58.015 56.048 0.060 0.000 1.332 58 H CB -0.049 29.734 29.762 0.034 0.000 1.386 58 H HN 0.630 nan 8.280 nan 0.000 0.516 59 Y N -0.259 119.946 120.300 -0.158 0.000 2.132 59 Y HA -0.355 4.201 4.550 0.010 0.000 0.280 59 Y C 1.505 177.182 175.900 -0.371 0.000 1.193 59 Y CA 2.407 60.301 58.100 -0.344 0.000 1.157 59 Y CB -0.547 37.580 38.460 -0.556 0.000 0.966 59 Y HN 0.283 nan 8.280 nan 0.000 0.511 60 F N -1.051 118.957 119.950 0.097 0.000 2.317 60 F HA 0.063 4.596 4.527 0.010 0.000 0.290 60 F C 2.399 178.156 175.800 -0.071 0.000 1.075 60 F CA 0.588 58.594 58.000 0.009 0.000 1.380 60 F CB -0.334 38.727 39.000 0.101 0.000 1.093 60 F HN -0.255 nan 8.300 nan 0.000 0.524 61 K N 0.725 121.189 120.400 0.108 0.000 2.103 61 K HA -0.203 4.123 4.320 0.010 0.000 0.207 61 K C 2.140 178.693 176.600 -0.077 0.000 1.048 61 K CA 1.144 57.445 56.287 0.023 0.000 0.930 61 K CB 0.021 32.543 32.500 0.037 0.000 0.716 61 K HN -0.146 nan 8.250 nan 0.000 0.444 62 K N 0.724 120.985 120.400 -0.233 0.000 2.211 62 K HA -0.050 4.276 4.320 0.010 0.000 0.203 62 K C 1.690 178.210 176.600 -0.132 0.000 1.050 62 K CA 1.007 57.147 56.287 -0.245 0.000 0.945 62 K CB 0.010 32.245 32.500 -0.443 0.000 0.732 62 K HN 0.258 nan 8.250 nan 0.000 0.451 63 L N 0.351 121.510 121.223 -0.107 0.000 2.509 63 L HA 0.061 4.407 4.340 0.010 0.000 0.222 63 L C 0.426 177.281 176.870 -0.024 0.000 1.123 63 L CA -0.061 54.740 54.840 -0.066 0.000 0.856 63 L CB 0.301 42.324 42.059 -0.061 0.000 0.985 63 L HN -0.274 nan 8.230 nan 0.000 0.456 64 V N 0.672 120.579 119.914 -0.012 0.000 2.364 64 V HA 0.098 4.224 4.120 0.010 0.000 0.272 64 V C 0.939 177.028 176.094 -0.008 0.000 1.036 64 V CA -0.223 62.076 62.300 -0.002 0.000 0.880 64 V CB 1.424 33.252 31.823 0.008 0.000 0.991 64 V HN 0.204 nan 8.190 nan 0.000 0.460 65 K N 3.333 123.728 120.400 -0.008 0.000 2.044 65 K HA 0.083 4.409 4.320 0.010 0.000 0.204 65 K C 0.682 177.279 176.600 -0.007 0.000 1.049 65 K CA 1.025 57.307 56.287 -0.008 0.000 0.945 65 K CB 0.143 32.639 32.500 -0.007 0.000 0.724 65 K HN 0.919 nan 8.250 nan 0.000 0.440 66 N N -0.246 118.450 118.700 -0.006 0.000 3.127 66 N HA 0.168 4.914 4.740 0.010 0.000 0.239 66 N C -1.400 174.105 175.510 -0.009 0.000 1.407 66 N CA -0.767 52.278 53.050 -0.009 0.000 0.891 66 N CB 1.380 39.861 38.487 -0.011 0.000 1.447 66 N HN 0.014 nan 8.380 nan 0.000 0.507 67 I N -2.612 117.948 120.570 -0.017 0.000 2.569 67 I HA 0.608 4.784 4.170 0.010 0.000 0.296 67 I C -1.065 175.030 176.117 -0.037 0.000 1.028 67 I CA -0.663 60.626 61.300 -0.018 0.000 1.082 67 I CB 2.362 40.349 38.000 -0.022 0.000 1.264 67 I HN 0.416 nan 8.210 nan 0.000 0.429 68 E N 6.367 126.548 120.200 -0.031 0.000 2.145 68 E HA 0.545 4.901 4.350 0.010 0.000 0.270 68 E C -1.145 175.365 176.600 -0.151 0.000 0.906 68 E CA -0.661 55.671 56.400 -0.114 0.000 0.761 68 E CB 2.701 32.374 29.700 -0.045 0.000 1.116 68 E HN 0.555 nan 8.360 nan 0.000 0.408 69 I N 3.843 124.244 120.570 -0.282 0.000 2.336 69 I HA 0.340 4.516 4.170 0.010 0.000 0.292 69 I C -0.619 175.273 176.117 -0.375 0.000 0.991 69 I CA -0.435 60.757 61.300 -0.179 0.000 1.227 69 I CB 0.476 38.416 38.000 -0.101 0.000 1.366 69 I HN 0.356 nan 8.210 nan 0.000 0.466 70 F N 3.348 123.409 119.950 0.184 0.000 2.579 70 F HA 0.362 4.896 4.527 0.012 0.000 0.324 70 F C 1.051 176.989 175.800 0.230 0.000 1.058 70 F CA -0.655 57.486 58.000 0.235 0.000 0.944 70 F CB 1.261 40.498 39.000 0.394 0.000 1.245 70 F HN 0.395 nan 8.300 nan 0.000 0.477 71 D N 0.201 120.827 120.400 0.377 0.000 2.301 71 D HA 0.059 4.705 4.640 0.010 0.000 0.206 71 D C -0.178 176.294 176.300 0.286 0.000 0.979 71 D CA 0.977 55.137 54.000 0.267 0.000 0.874 71 D CB 0.466 41.374 40.800 0.181 0.000 0.968 71 D HN 0.615 nan 8.370 nan 0.000 0.510 72 E N -0.226 120.088 120.200 0.190 0.000 2.413 72 E HA 0.471 4.827 4.350 0.010 0.000 0.277 72 E C -1.032 175.267 176.600 -0.503 0.000 0.958 72 E CA -0.930 55.381 56.400 -0.149 0.000 0.779 72 E CB 3.221 32.894 29.700 -0.045 0.000 1.278 72 E HN -0.162 nan 8.360 nan 0.000 0.456 73 V N -1.470 117.864 119.914 -0.967 0.000 2.735 73 V HA 0.687 4.813 4.120 0.010 0.000 0.310 73 V C -0.859 174.644 176.094 -0.985 0.000 1.061 73 V CA -0.597 61.120 62.300 -0.973 0.000 0.913 73 V CB 1.855 33.022 31.823 -1.093 0.000 1.005 73 V HN 0.703 nan 8.190 nan 0.000 0.428 74 H N 2.696 121.618 119.070 -0.247 0.000 2.996 74 H HA 0.357 4.917 4.556 0.007 0.000 0.368 74 H C 0.387 175.713 175.328 -0.003 0.000 1.185 74 H CA 0.080 56.065 56.048 -0.105 0.000 1.160 74 H CB 2.243 31.961 29.762 -0.074 0.000 1.820 74 H HN 0.932 nan 8.280 nan 0.000 0.547 75 N N 0.139 118.916 118.700 0.128 0.000 2.463 75 N HA -0.072 4.674 4.740 0.010 0.000 0.181 75 N C 0.019 175.658 175.510 0.216 0.000 1.078 75 N CA 0.210 53.332 53.050 0.120 0.000 0.902 75 N CB 0.541 39.053 38.487 0.042 0.000 0.970 75 N HN 0.369 nan 8.380 nan 0.000 0.451 76 S N -0.629 115.159 115.700 0.147 0.000 2.627 76 S HA 0.290 4.766 4.470 0.010 0.000 0.283 76 S C -0.881 173.416 174.600 -0.505 0.000 1.127 76 S CA -1.141 57.030 58.200 -0.048 0.000 0.863 76 S CB 2.038 65.205 63.200 -0.056 0.000 1.121 76 S HN 0.176 nan 8.310 nan 0.000 0.479 77 K N 1.961 121.871 120.400 -0.815 0.000 2.383 77 K HA 0.356 4.682 4.320 0.010 0.000 0.286 77 K C -2.229 174.091 176.600 -0.468 0.000 1.051 77 K CA -1.208 54.491 56.287 -0.980 0.000 0.974 77 K CB -0.053 32.031 32.500 -0.694 0.000 0.968 77 K HN 0.472 nan 8.250 nan 0.000 0.475 78 P HA 0.078 nan 4.420 nan 0.000 0.277 78 P C -1.208 175.985 177.300 -0.180 0.000 1.240 78 P CA -0.533 62.395 63.100 -0.285 0.000 0.798 78 P CB 0.583 32.111 31.700 -0.287 0.000 0.979 79 N N 1.306 119.921 118.700 -0.143 0.000 2.482 79 N HA 0.265 5.011 4.740 0.010 0.000 0.242 79 N C -0.942 174.529 175.510 -0.066 0.000 1.100 79 N CA -0.391 52.604 53.050 -0.092 0.000 0.946 79 N CB -0.706 37.734 38.487 -0.078 0.000 1.227 79 N HN 0.525 nan 8.380 nan 0.000 0.508 80 C N 1.390 120.663 119.300 -0.044 0.000 3.090 80 C HA 0.615 5.081 4.460 0.010 0.000 0.305 80 C C 0.730 175.717 174.990 -0.004 0.000 1.292 80 C CA -0.839 58.168 59.018 -0.018 0.000 1.482 80 C CB 1.529 29.266 27.740 -0.004 0.000 1.897 80 C HN 0.613 nan 8.230 nan 0.000 0.469 81 D N 0.407 120.810 120.400 0.004 0.000 2.845 81 D HA 0.120 4.766 4.640 0.010 0.000 0.272 81 D C 0.574 176.885 176.300 0.018 0.000 1.275 81 D CA 1.002 55.007 54.000 0.008 0.000 1.029 81 D CB 0.243 41.047 40.800 0.005 0.000 1.131 81 D HN 0.540 nan 8.370 nan 0.000 0.423 82 K N 0.828 121.241 120.400 0.022 0.000 2.535 82 K HA 0.275 4.601 4.320 0.010 0.000 0.242 82 K C -0.437 176.187 176.600 0.039 0.000 1.210 82 K CA -0.284 56.020 56.287 0.027 0.000 1.178 82 K CB 0.064 32.578 32.500 0.022 0.000 1.778 82 K HN 0.330 nan 8.250 nan 0.000 0.372 83 C N -0.970 118.360 119.300 0.049 0.000 2.994 83 C HA 0.640 5.106 4.460 0.010 0.000 0.305 83 C C -0.609 174.436 174.990 0.092 0.000 1.251 83 C CA -1.619 57.444 59.018 0.073 0.000 1.478 83 C CB 0.411 28.197 27.740 0.076 0.000 1.922 83 C HN 0.514 nan 8.230 nan 0.000 0.472 84 L N 2.713 124.014 121.223 0.129 0.000 2.275 84 L HA 0.773 5.119 4.340 0.010 0.000 0.288 84 L C -0.617 176.384 176.870 0.219 0.000 1.046 84 L CA -0.521 54.416 54.840 0.161 0.000 0.805 84 L CB 0.540 42.707 42.059 0.179 0.000 1.193 84 L HN 0.747 nan 8.230 nan 0.000 0.426 85 I N 5.906 126.585 120.570 0.181 0.000 2.389 85 I HA 0.442 4.618 4.170 0.010 0.000 0.288 85 I C -0.920 175.299 176.117 0.171 0.000 0.999 85 I CA -0.720 60.694 61.300 0.189 0.000 1.129 85 I CB 1.843 39.937 38.000 0.157 0.000 1.288 85 I HN 0.262 nan 8.210 nan 0.000 0.444 86 V N 5.720 125.713 119.914 0.131 0.000 2.444 86 V HA 0.321 4.447 4.120 0.010 0.000 0.294 86 V C -0.068 176.021 176.094 -0.009 0.000 1.022 86 V CA -0.632 61.682 62.300 0.025 0.000 0.850 86 V CB 1.888 33.675 31.823 -0.061 0.000 0.992 86 V HN 0.655 nan 8.190 nan 0.000 0.426 87 E N 5.757 125.933 120.200 -0.039 0.000 2.146 87 E HA 0.511 4.867 4.350 0.010 0.000 0.282 87 E C -1.410 175.100 176.600 -0.150 0.000 0.989 87 E CA -0.394 55.905 56.400 -0.168 0.000 0.799 87 E CB 1.344 30.838 29.700 -0.343 0.000 1.088 87 E HN 0.661 nan 8.360 nan 0.000 0.397 88 I N 2.745 123.250 120.570 -0.108 0.000 2.439 88 I HA 0.281 4.457 4.170 0.010 0.000 0.285 88 I C 0.837 176.910 176.117 -0.073 0.000 1.021 88 I CA -0.677 60.557 61.300 -0.111 0.000 1.091 88 I CB 1.853 39.719 38.000 -0.223 0.000 1.242 88 I HN 0.784 nan 8.210 nan 0.000 0.439 89 G N 4.145 112.889 108.800 -0.093 0.000 2.225 89 G HA2 -0.136 3.830 3.960 0.010 0.000 0.267 89 G HA3 -0.136 3.830 3.960 0.010 0.000 0.267 89 G C 0.960 175.798 174.900 -0.103 0.000 1.024 89 G CA 0.561 45.613 45.100 -0.081 0.000 0.784 89 G HN 1.605 nan 8.290 nan 0.000 0.507 90 G N -3.306 105.403 108.800 -0.152 0.000 2.157 90 G HA2 0.029 3.995 3.960 0.010 0.000 0.248 90 G HA3 0.029 3.995 3.960 0.010 0.000 0.248 90 G C 0.246 175.007 174.900 -0.231 0.000 0.979 90 G CA 0.496 45.486 45.100 -0.182 0.000 0.650 90 G HN 1.675 nan 8.290 nan 0.000 0.529 91 V N 0.579 120.349 119.914 -0.240 0.000 2.495 91 V HA 0.598 4.724 4.120 0.010 0.000 0.298 91 V C -0.366 175.583 176.094 -0.241 0.000 1.031 91 V CA -1.151 61.012 62.300 -0.229 0.000 0.871 91 V CB 1.482 33.158 31.823 -0.246 0.000 0.988 91 V HN 0.227 nan 8.190 nan 0.000 0.432 92 Y N 4.180 124.417 120.300 -0.105 0.000 2.367 92 Y HA 0.551 5.102 4.550 0.001 0.000 0.342 92 Y C -0.143 175.662 175.900 -0.158 0.000 0.979 92 Y CA -0.299 57.781 58.100 -0.035 0.000 1.161 92 Y CB 0.885 39.348 38.460 0.005 0.000 1.155 92 Y HN 0.490 nan 8.280 nan 0.000 0.503 93 F N 2.480 122.344 119.950 -0.144 0.000 2.404 93 F HA 0.589 5.118 4.527 0.004 0.000 0.339 93 F C -0.275 175.466 175.800 -0.099 0.000 1.105 93 F CA -1.000 56.799 58.000 -0.335 0.000 1.087 93 F CB 1.220 39.617 39.000 -1.005 0.000 1.143 93 F HN 0.048 nan 8.300 nan 0.000 0.491 94 V N 3.602 123.663 119.914 0.245 0.000 2.588 94 V HA 0.643 4.769 4.120 0.010 0.000 0.304 94 V C -0.743 175.614 176.094 0.438 0.000 1.042 94 V CA -0.866 61.625 62.300 0.318 0.000 0.877 94 V CB 1.917 33.882 31.823 0.237 0.000 0.996 94 V HN 0.596 nan 8.190 nan 0.000 0.425 95 R N 3.613 124.350 120.500 0.395 0.000 2.561 95 R HA 0.644 4.990 4.340 0.010 0.000 0.297 95 R C -0.782 175.606 176.300 0.147 0.000 0.969 95 R CA -0.554 55.697 56.100 0.251 0.000 0.879 95 R CB 1.516 31.906 30.300 0.151 0.000 1.178 95 R HN 0.739 nan 8.270 nan 0.000 0.445 96 R N 2.587 123.150 120.500 0.105 0.000 2.474 96 R HA 0.550 4.896 4.340 0.010 0.000 0.295 96 R C -0.194 176.131 176.300 0.041 0.000 0.980 96 R CA -0.938 55.202 56.100 0.068 0.000 0.934 96 R CB 1.724 32.062 30.300 0.062 0.000 1.101 96 R HN 0.547 nan 8.270 nan 0.000 0.469 97 V N 0.000 119.931 119.914 0.028 0.000 2.409 97 V HA 0.000 4.126 4.120 0.010 0.000 0.244 97 V CA 0.000 62.308 62.300 0.013 0.000 1.235 97 V CB 0.000 31.825 31.823 0.004 0.000 1.184 97 V HN 0.000 nan 8.190 nan 0.000 0.556