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 2wv6_1_J DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYEL NKEIKTYTES LAXXXEMVII SFANGATFQV DATA SEQUENCE EVPGSQHLES QKRPLERMKD TLRAAYFTGI KVSKLcVWNN KTPNSIAAIE DATA SEQUENCE LS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.032 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 P HA 0.234 nan 4.420 nan 0.000 0.267 2 P C 0.173 177.455 177.300 -0.029 0.000 1.200 2 P CA 0.141 63.217 63.100 -0.040 0.000 0.772 2 P CB 0.376 32.041 31.700 -0.058 0.000 0.855 3 Q N 0.754 120.540 119.800 -0.023 0.000 2.149 3 Q HA 0.152 4.493 4.340 0.001 0.000 0.221 3 Q C -0.284 175.708 176.000 -0.014 0.000 0.807 3 Q CA -0.436 55.357 55.803 -0.017 0.000 1.000 3 Q CB 0.155 28.884 28.738 -0.014 0.000 1.157 3 Q HN 0.544 nan 8.270 nan 0.000 0.487 4 N N -0.914 117.777 118.700 -0.016 0.000 3.020 4 N HA 0.162 4.903 4.740 0.001 0.000 0.248 4 N C -0.178 175.325 175.510 -0.013 0.000 1.480 4 N CA -0.860 52.183 53.050 -0.012 0.000 0.874 4 N CB 0.232 38.712 38.487 -0.011 0.000 1.433 4 N HN 0.015 nan 8.380 nan 0.000 0.530 5 I N -0.319 120.245 120.570 -0.011 0.000 2.361 5 I HA -0.228 3.942 4.170 0.001 0.000 0.251 5 I C 1.003 177.115 176.117 -0.009 0.000 1.133 5 I CA 1.601 62.895 61.300 -0.009 0.000 1.413 5 I CB -0.107 37.883 38.000 -0.016 0.000 1.073 5 I HN 0.694 nan 8.210 nan 0.000 0.424 6 T N 0.338 114.884 114.554 -0.012 0.000 2.737 6 T HA -0.180 4.171 4.350 0.001 0.000 0.265 6 T C 1.641 176.333 174.700 -0.013 0.000 1.038 6 T CA 1.602 63.695 62.100 -0.012 0.000 1.144 6 T CB -0.257 68.604 68.868 -0.012 0.000 0.866 6 T HN 0.466 nan 8.240 nan 0.000 0.434 7 E N 0.808 120.997 120.200 -0.019 0.000 2.110 7 E HA -0.022 4.329 4.350 0.001 0.000 0.193 7 E C 2.221 178.793 176.600 -0.047 0.000 0.988 7 E CA 0.711 57.094 56.400 -0.029 0.000 0.804 7 E CB -0.291 29.391 29.700 -0.029 0.000 0.745 7 E HN 0.383 nan 8.360 nan 0.000 0.458 8 L N 0.337 121.533 121.223 -0.044 0.000 2.046 8 L HA -0.203 4.138 4.340 0.001 0.000 0.208 8 L C 2.677 179.505 176.870 -0.071 0.000 1.077 8 L CA 0.654 55.447 54.840 -0.079 0.000 0.747 8 L CB -0.311 41.734 42.059 -0.025 0.000 0.896 8 L HN 0.338 nan 8.230 nan 0.000 0.432 9 c N -0.257 118.359 118.600 0.027 0.000 2.422 9 c HA -0.138 4.432 4.570 0.001 0.000 0.279 9 c C 3.260 177.401 174.090 0.085 0.000 1.305 9 c CA 1.207 57.602 56.329 0.110 0.000 1.757 9 c CB -0.762 41.766 42.510 0.031 0.000 1.962 9 c HN 0.704 nan 8.230 nan 0.000 0.499 10 S N -0.279 115.429 115.700 0.012 0.000 2.474 10 S HA -0.091 4.380 4.470 0.001 0.000 0.235 10 S C 1.498 176.086 174.600 -0.020 0.000 0.997 10 S CA 1.273 59.479 58.200 0.010 0.000 0.949 10 S CB -0.648 62.551 63.200 -0.003 0.000 0.766 10 S HN 0.781 nan 8.310 nan 0.000 0.517 11 E N -0.163 119.964 120.200 -0.121 0.000 2.285 11 E HA 0.069 4.419 4.350 0.001 0.000 0.194 11 E C -0.350 176.108 176.600 -0.235 0.000 0.997 11 E CA 0.315 56.586 56.400 -0.214 0.000 0.845 11 E CB 0.036 29.529 29.700 -0.346 0.000 0.782 11 E HN 0.685 nan 8.360 nan 0.000 0.491 12 Y N -0.004 120.264 120.300 -0.054 0.000 2.298 12 Y HA 0.156 4.705 4.550 -0.000 0.000 0.329 12 Y C 0.599 176.547 175.900 0.079 0.000 1.293 12 Y CA -0.349 57.739 58.100 -0.021 0.000 1.388 12 Y CB 0.568 38.994 38.460 -0.055 0.000 1.309 12 Y HN -0.050 nan 8.280 nan 0.000 0.544 13 H N 1.125 120.416 119.070 0.368 0.000 2.481 13 H HA 0.172 4.731 4.556 0.005 0.000 0.339 13 H C -0.257 175.292 175.328 0.368 0.000 1.131 13 H CA -0.754 55.458 56.048 0.273 0.000 1.301 13 H CB 0.559 30.439 29.762 0.197 0.000 1.476 13 H HN 0.647 nan 8.280 nan 0.000 0.529 14 N N 1.275 120.206 118.700 0.385 0.000 2.740 14 N HA -0.160 4.581 4.740 0.001 0.000 0.248 14 N C -0.508 175.174 175.510 0.287 0.000 1.062 14 N CA 1.227 54.469 53.050 0.319 0.000 0.704 14 N CB -1.232 37.470 38.487 0.358 0.000 0.968 14 N HN 0.774 nan 8.380 nan 0.000 0.547 15 T N -2.377 112.267 114.554 0.149 0.000 2.942 15 T HA 0.691 5.042 4.350 0.001 0.000 0.289 15 T C -0.006 174.708 174.700 0.023 0.000 1.044 15 T CA -0.813 61.282 62.100 -0.008 0.000 1.023 15 T CB 2.968 71.716 68.868 -0.199 0.000 1.123 15 T HN 0.299 nan 8.240 nan 0.000 0.512 16 Q N 0.418 120.216 119.800 -0.003 0.000 2.501 16 Q HA 0.602 4.943 4.340 0.001 0.000 0.288 16 Q C -1.417 174.582 176.000 -0.002 0.000 1.051 16 Q CA -1.254 54.557 55.803 0.014 0.000 0.788 16 Q CB 1.583 30.346 28.738 0.042 0.000 1.469 16 Q HN 0.540 nan 8.270 nan 0.000 0.416 17 I N 1.731 122.300 120.570 -0.001 0.000 2.440 17 I HA 0.278 4.449 4.170 0.001 0.000 0.294 17 I C -0.958 175.181 176.117 0.036 0.000 0.995 17 I CA -0.478 60.822 61.300 0.001 0.000 1.306 17 I CB 0.720 38.712 38.000 -0.014 0.000 1.407 17 I HN 0.668 nan 8.210 nan 0.000 0.501 18 Y N 5.236 125.492 120.300 -0.073 0.000 2.328 18 Y HA 0.297 4.848 4.550 0.002 0.000 0.333 18 Y C 0.004 175.844 175.900 -0.101 0.000 0.958 18 Y CA -0.928 57.138 58.100 -0.056 0.000 1.167 18 Y CB 1.028 39.476 38.460 -0.019 0.000 1.151 18 Y HN 0.494 nan 8.280 nan 0.000 0.470 19 E N 7.094 127.380 120.200 0.143 0.000 2.130 19 E HA 0.197 4.548 4.350 0.001 0.000 0.284 19 E C -0.213 176.472 176.600 0.143 0.000 1.018 19 E CA 0.003 56.454 56.400 0.084 0.000 0.817 19 E CB 1.574 31.273 29.700 -0.000 0.000 1.078 19 E HN 0.823 nan 8.360 nan 0.000 0.396 20 L N 2.477 123.718 121.223 0.030 0.000 2.630 20 L HA 0.101 4.442 4.340 0.001 0.000 0.180 20 L C 0.791 177.633 176.870 -0.047 0.000 1.221 20 L CA -0.099 54.692 54.840 -0.083 0.000 0.853 20 L CB 0.019 41.842 42.059 -0.393 0.000 1.172 20 L HN 0.538 nan 8.230 nan 0.000 0.508 21 N N 0.959 119.638 118.700 -0.034 0.000 2.740 21 N HA -0.191 4.550 4.740 0.001 0.000 0.248 21 N C -0.931 174.600 175.510 0.035 0.000 1.062 21 N CA 0.711 53.765 53.050 0.007 0.000 0.704 21 N CB -0.696 37.799 38.487 0.013 0.000 0.968 21 N HN 0.370 nan 8.380 nan 0.000 0.547 22 K N -0.190 120.248 120.400 0.062 0.000 2.512 22 K HA 0.307 4.628 4.320 0.001 0.000 0.263 22 K C -0.528 176.249 176.600 0.295 0.000 0.966 22 K CA -0.994 55.393 56.287 0.166 0.000 0.851 22 K CB 1.566 34.199 32.500 0.221 0.000 1.395 22 K HN 0.342 nan 8.250 nan 0.000 0.440 23 E N 1.747 122.091 120.200 0.240 0.000 2.349 23 E HA 0.275 4.626 4.350 0.001 0.000 0.262 23 E C -0.578 176.125 176.600 0.171 0.000 1.088 23 E CA -0.644 55.867 56.400 0.185 0.000 0.899 23 E CB 0.792 30.526 29.700 0.056 0.000 1.044 23 E HN 0.354 nan 8.360 nan 0.000 0.420 24 I N 2.502 123.070 120.570 -0.004 0.000 2.533 24 I HA -0.033 4.138 4.170 0.001 0.000 0.284 24 I C 1.462 177.559 176.117 -0.033 0.000 1.109 24 I CA 0.178 61.292 61.300 -0.309 0.000 1.412 24 I CB 0.646 38.584 38.000 -0.104 0.000 1.396 24 I HN 0.749 nan 8.210 nan 0.000 0.543 25 K N 3.825 124.155 120.400 -0.117 0.000 2.128 25 K HA 0.085 4.405 4.320 0.001 0.000 0.202 25 K C 0.088 176.754 176.600 0.110 0.000 1.050 25 K CA 0.963 57.276 56.287 0.043 0.000 0.966 25 K CB 0.427 32.939 32.500 0.020 0.000 0.759 25 K HN 0.662 nan 8.250 nan 0.000 0.454 26 T N 0.103 114.629 114.554 -0.047 0.000 2.928 26 T HA 0.231 4.582 4.350 0.001 0.000 0.296 26 T C -2.087 172.461 174.700 -0.253 0.000 1.000 26 T CA -0.560 61.450 62.100 -0.151 0.000 0.989 26 T CB 1.197 69.999 68.868 -0.110 0.000 1.005 26 T HN 0.141 nan 8.240 nan 0.000 0.442 27 Y N 2.279 122.211 120.300 -0.614 0.000 2.331 27 Y HA 0.608 5.159 4.550 0.001 0.000 0.334 27 Y C -0.643 175.060 175.900 -0.328 0.000 0.960 27 Y CA -0.394 57.394 58.100 -0.520 0.000 1.130 27 Y CB 1.431 39.383 38.460 -0.846 0.000 1.164 27 Y HN 0.580 nan 8.280 nan 0.000 0.458 28 T N 6.482 120.603 114.554 -0.722 0.000 2.848 28 T HA 0.326 4.677 4.350 0.001 0.000 0.285 28 T C -1.426 172.895 174.700 -0.632 0.000 0.995 28 T CA -0.802 60.987 62.100 -0.517 0.000 0.970 28 T CB 1.421 70.121 68.868 -0.280 0.000 0.976 28 T HN 0.688 nan 8.240 nan 0.000 0.441 29 E N 1.640 121.588 120.200 -0.420 0.000 2.256 29 E HA 0.580 4.931 4.350 0.001 0.000 0.268 29 E C -1.402 175.126 176.600 -0.120 0.000 0.877 29 E CA -0.554 55.684 56.400 -0.270 0.000 0.757 29 E CB 1.609 31.227 29.700 -0.137 0.000 1.183 29 E HN 0.532 nan 8.360 nan 0.000 0.418 30 S N 3.348 118.996 115.700 -0.087 0.000 2.538 30 S HA 0.368 4.839 4.470 0.001 0.000 0.288 30 S C -0.126 174.457 174.600 -0.029 0.000 1.108 30 S CA -0.689 57.480 58.200 -0.052 0.000 0.971 30 S CB 0.939 64.105 63.200 -0.057 0.000 1.041 30 S HN 0.538 nan 8.310 nan 0.000 0.483 31 L N 2.770 123.983 121.223 -0.017 0.000 2.766 31 L HA 0.962 5.303 4.340 0.001 0.000 0.242 31 L C 0.312 177.176 176.870 -0.010 0.000 1.136 31 L CA 0.379 55.214 54.840 -0.009 0.000 0.933 31 L CB -0.265 41.794 42.059 0.000 0.000 1.241 31 L HN 0.949 nan 8.230 nan 0.000 0.522 37 M N 2.630 122.212 119.600 -0.029 0.000 2.269 37 M HA 0.187 4.668 4.480 0.001 0.000 0.350 37 M C -0.920 175.333 176.300 -0.078 0.000 1.429 37 M CA 0.178 55.452 55.300 -0.043 0.000 1.063 37 M CB 0.440 33.010 32.600 -0.049 0.000 1.841 37 M HN 0.275 nan 8.290 nan 0.000 0.455 38 V N 7.363 127.233 119.914 -0.075 0.000 2.487 38 V HA 0.533 4.653 4.120 0.001 0.000 0.298 38 V C -0.361 175.662 176.094 -0.120 0.000 1.028 38 V CA -0.590 61.620 62.300 -0.149 0.000 0.860 38 V CB 1.845 33.631 31.823 -0.061 0.000 0.991 38 V HN 0.731 nan 8.190 nan 0.000 0.427 39 I N 6.148 126.595 120.570 -0.205 0.000 2.545 39 I HA 0.627 4.798 4.170 0.001 0.000 0.292 39 I C -0.559 175.469 176.117 -0.148 0.000 1.040 39 I CA -0.685 60.543 61.300 -0.120 0.000 1.068 39 I CB 2.062 39.991 38.000 -0.118 0.000 1.251 39 I HN 0.600 nan 8.210 nan 0.000 0.424 40 I N 1.277 121.832 120.570 -0.025 0.000 2.689 40 I HA 0.791 4.962 4.170 0.001 0.000 0.299 40 I C -0.718 175.378 176.117 -0.035 0.000 1.059 40 I CA -0.310 60.963 61.300 -0.046 0.000 1.055 40 I CB 2.320 40.332 38.000 0.020 0.000 1.243 40 I HN 0.388 nan 8.210 nan 0.000 0.425 41 S N 3.148 118.739 115.700 -0.181 0.000 2.564 41 S HA 0.765 5.236 4.470 0.001 0.000 0.274 41 S C -1.102 173.329 174.600 -0.281 0.000 1.124 41 S CA -0.407 57.728 58.200 -0.108 0.000 0.869 41 S CB 1.615 64.774 63.200 -0.069 0.000 1.105 41 S HN 0.508 nan 8.310 nan 0.000 0.472 42 F N 0.478 120.455 119.950 0.045 0.000 2.594 42 F HA 0.621 5.150 4.527 0.002 0.000 0.335 42 F C 1.385 177.209 175.800 0.040 0.000 1.058 42 F CA -0.841 57.195 58.000 0.061 0.000 0.981 42 F CB 0.815 39.858 39.000 0.072 0.000 1.289 42 F HN 0.695 nan 8.300 nan 0.000 0.490 43 A N 0.956 123.919 122.820 0.239 0.000 1.948 43 A HA -0.253 4.068 4.320 0.001 0.000 0.220 43 A C 1.790 179.444 177.584 0.117 0.000 1.177 43 A CA 2.205 54.325 52.037 0.138 0.000 0.636 43 A CB -1.098 17.974 19.000 0.120 0.000 0.815 43 A HN 0.804 nan 8.150 nan 0.000 0.449 44 N N -0.881 117.904 118.700 0.141 0.000 2.571 44 N HA 0.170 4.911 4.740 0.001 0.000 0.189 44 N C 1.088 176.650 175.510 0.086 0.000 1.154 44 N CA 1.481 54.595 53.050 0.107 0.000 0.907 44 N CB -0.617 37.941 38.487 0.119 0.000 0.977 44 N HN 0.965 nan 8.380 nan 0.000 0.449 45 G N -1.411 107.439 108.800 0.084 0.000 2.175 45 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 45 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 45 G C 0.214 175.115 174.900 0.002 0.000 0.982 45 G CA 0.111 45.235 45.100 0.039 0.000 0.641 45 G HN 0.823 nan 8.290 nan 0.000 0.527 46 A N 0.544 123.380 122.820 0.027 0.000 2.524 46 A HA 0.581 4.901 4.320 0.001 0.000 0.250 46 A C 0.587 178.011 177.584 -0.267 0.000 1.078 46 A CA 1.569 53.512 52.037 -0.157 0.000 0.761 46 A CB 0.202 19.102 19.000 -0.166 0.000 1.012 46 A HN 0.859 nan 8.150 nan 0.000 0.500 47 T N 2.844 117.025 114.554 -0.622 0.000 2.848 47 T HA 0.657 5.008 4.350 0.001 0.000 0.285 47 T C -0.947 173.297 174.700 -0.759 0.000 0.995 47 T CA 0.019 61.843 62.100 -0.460 0.000 0.970 47 T CB 0.525 69.259 68.868 -0.223 0.000 0.976 47 T HN 0.397 nan 8.240 nan 0.000 0.441 48 F N 1.582 121.556 119.950 0.040 0.000 2.599 48 F HA 0.552 5.079 4.527 -0.000 0.000 0.311 48 F C 0.102 175.915 175.800 0.022 0.000 1.076 48 F CA -1.219 56.805 58.000 0.039 0.000 0.937 48 F CB 1.973 41.007 39.000 0.057 0.000 1.282 48 F HN 0.464 nan 8.300 nan 0.000 0.460 49 Q N 0.579 120.505 119.800 0.211 0.000 2.301 49 Q HA 0.795 5.136 4.340 0.001 0.000 0.267 49 Q C -1.511 174.567 176.000 0.131 0.000 1.035 49 Q CA -1.101 54.773 55.803 0.117 0.000 0.856 49 Q CB 2.290 31.066 28.738 0.063 0.000 1.337 49 Q HN 0.459 nan 8.270 nan 0.000 0.450 50 V N 2.083 122.048 119.914 0.086 0.000 2.686 50 V HA 0.097 4.217 4.120 0.001 0.000 0.295 50 V C 0.679 176.817 176.094 0.072 0.000 1.055 50 V CA -0.447 61.906 62.300 0.088 0.000 1.050 50 V CB 1.051 32.915 31.823 0.069 0.000 0.984 50 V HN 0.775 nan 8.190 nan 0.000 0.482 51 E N 1.746 121.999 120.200 0.089 0.000 2.416 51 E HA 0.230 4.581 4.350 0.001 0.000 0.254 51 E C -0.239 176.363 176.600 0.002 0.000 1.241 51 E CA -0.051 56.370 56.400 0.035 0.000 0.969 51 E CB 1.521 31.236 29.700 0.025 0.000 0.999 51 E HN 0.617 nan 8.360 nan 0.000 0.481 52 V N -1.076 118.814 119.914 -0.039 0.000 2.630 52 V HA 0.525 4.645 4.120 0.001 0.000 0.305 52 V C -2.529 173.540 176.094 -0.042 0.000 1.046 52 V CA -2.463 59.816 62.300 -0.035 0.000 0.934 52 V CB 1.437 33.233 31.823 -0.045 0.000 1.003 52 V HN 0.380 nan 8.190 nan 0.000 0.451 53 P HA 0.338 nan 4.420 nan 0.000 0.268 53 P C 0.926 178.205 177.300 -0.035 0.000 1.204 53 P CA 1.674 64.763 63.100 -0.018 0.000 0.768 53 P CB 0.888 32.584 31.700 -0.006 0.000 0.842 54 G N 1.375 110.154 108.800 -0.034 0.000 2.176 54 G HA2 -0.229 3.731 3.960 0.001 0.000 0.253 54 G HA3 -0.229 3.731 3.960 0.001 0.000 0.253 54 G C 0.391 175.240 174.900 -0.084 0.000 0.979 54 G CA 0.353 45.426 45.100 -0.044 0.000 0.641 54 G HN 0.814 nan 8.290 nan 0.000 0.530 55 S N -0.369 115.255 115.700 -0.126 0.000 2.681 55 S HA 0.581 5.052 4.470 0.001 0.000 0.270 55 S C 0.525 174.950 174.600 -0.291 0.000 1.209 55 S CA 0.728 58.798 58.200 -0.218 0.000 0.988 55 S CB 1.257 64.305 63.200 -0.253 0.000 1.006 55 S HN 1.152 nan 8.310 nan 0.000 0.558 56 Q N 0.979 120.518 119.800 -0.436 0.000 2.453 56 Q HA -0.193 4.148 4.340 0.001 0.000 0.330 56 Q C -0.449 175.477 176.000 -0.123 0.000 1.417 56 Q CA 1.087 56.599 55.803 -0.484 0.000 0.902 56 Q CB -2.717 25.423 28.738 -0.998 0.000 1.154 56 Q HN 1.057 nan 8.270 nan 0.000 0.395 57 H N -1.452 117.581 119.070 -0.063 0.000 2.820 57 H HA -0.252 4.305 4.556 0.001 0.000 0.295 57 H C 1.260 176.597 175.328 0.014 0.000 1.187 57 H CA 1.111 57.162 56.048 0.005 0.000 1.144 57 H CB -1.637 28.156 29.762 0.053 0.000 1.354 57 H HN 0.642 nan 8.280 nan 0.000 0.395 58 L N -1.642 119.604 121.223 0.039 0.000 4.696 58 L HA -0.287 4.054 4.340 0.001 0.000 0.425 58 L C 1.625 178.547 176.870 0.088 0.000 1.115 58 L CA 1.205 56.071 54.840 0.043 0.000 0.996 58 L CB -0.967 41.122 42.059 0.050 0.000 2.077 58 L HN 0.280 nan 8.230 nan 0.000 0.792 59 E N 0.038 120.322 120.200 0.139 0.000 2.268 59 E HA -0.007 4.344 4.350 0.001 0.000 0.195 59 E C 1.226 177.957 176.600 0.218 0.000 0.995 59 E CA 1.049 57.594 56.400 0.243 0.000 0.836 59 E CB 0.142 30.121 29.700 0.466 0.000 0.763 59 E HN 0.427 nan 8.360 nan 0.000 0.491 60 S N 0.723 116.483 115.700 0.099 0.000 2.420 60 S HA 0.296 4.767 4.470 0.001 0.000 0.313 60 S C -0.522 174.100 174.600 0.037 0.000 1.079 60 S CA -0.486 57.756 58.200 0.070 0.000 1.104 60 S CB 0.484 63.657 63.200 -0.043 0.000 0.969 60 S HN -0.041 nan 8.310 nan 0.000 0.471 61 Q N 2.506 122.339 119.800 0.056 0.000 2.484 61 Q HA 0.380 4.721 4.340 0.001 0.000 0.285 61 Q C 0.322 176.343 176.000 0.035 0.000 1.097 61 Q CA -1.019 54.806 55.803 0.036 0.000 0.802 61 Q CB 1.440 30.201 28.738 0.039 0.000 1.444 61 Q HN 0.574 nan 8.270 nan 0.000 0.429 62 K N 0.970 121.385 120.400 0.024 0.000 2.020 62 K HA -0.162 4.159 4.320 0.001 0.000 0.212 62 K C 1.678 178.295 176.600 0.028 0.000 1.050 62 K CA 1.884 58.185 56.287 0.022 0.000 0.929 62 K CB 0.145 32.654 32.500 0.015 0.000 0.714 62 K HN 0.443 nan 8.250 nan 0.000 0.443 63 R N -0.483 120.034 120.500 0.029 0.000 2.073 63 R HA -0.014 4.327 4.340 0.001 0.000 0.229 63 R C -0.684 175.638 176.300 0.036 0.000 1.120 63 R CA 1.407 57.525 56.100 0.029 0.000 0.967 63 R CB -1.117 29.198 30.300 0.025 0.000 0.862 63 R HN 0.274 nan 8.270 nan 0.000 0.436 64 P HA -0.144 nan 4.420 nan 0.000 0.216 64 P C 1.174 178.510 177.300 0.059 0.000 1.150 64 P CA 1.218 64.351 63.100 0.055 0.000 0.837 64 P CB -0.004 31.738 31.700 0.070 0.000 0.786 65 L N -0.701 120.557 121.223 0.058 0.000 2.093 65 L HA -0.154 4.187 4.340 0.001 0.000 0.208 65 L C 2.471 179.373 176.870 0.054 0.000 1.085 65 L CA 1.325 56.201 54.840 0.061 0.000 0.755 65 L CB -0.766 41.325 42.059 0.053 0.000 0.904 65 L HN -0.027 nan 8.230 nan 0.000 0.435 66 E N 0.013 120.239 120.200 0.044 0.000 2.077 66 E HA -0.263 4.088 4.350 0.001 0.000 0.193 66 E C 2.195 178.820 176.600 0.041 0.000 0.989 66 E CA 1.137 57.561 56.400 0.040 0.000 0.800 66 E CB -0.171 29.547 29.700 0.030 0.000 0.746 66 E HN 0.386 nan 8.360 nan 0.000 0.452 67 R N 0.559 121.082 120.500 0.039 0.000 2.081 67 R HA -0.064 4.277 4.340 0.001 0.000 0.235 67 R C 2.447 178.773 176.300 0.044 0.000 1.131 67 R CA 1.532 57.654 56.100 0.036 0.000 0.960 67 R CB -0.248 30.072 30.300 0.033 0.000 0.856 67 R HN 0.132 nan 8.270 nan 0.000 0.436 68 M N 0.511 120.143 119.600 0.054 0.000 2.159 68 M HA -0.173 4.308 4.480 0.001 0.000 0.263 68 M C 1.591 177.938 176.300 0.078 0.000 1.063 68 M CA 1.785 57.122 55.300 0.062 0.000 1.110 68 M CB 0.051 32.692 32.600 0.068 0.000 1.374 68 M HN 0.066 nan 8.290 nan 0.000 0.411 69 K N 0.155 120.605 120.400 0.083 0.000 2.057 69 K HA -0.175 4.145 4.320 0.001 0.000 0.207 69 K C 1.491 178.157 176.600 0.111 0.000 1.049 69 K CA 1.685 58.041 56.287 0.114 0.000 0.931 69 K CB -0.303 32.259 32.500 0.103 0.000 0.714 69 K HN 0.390 nan 8.250 nan 0.000 0.440 70 D N 0.237 120.676 120.400 0.065 0.000 2.097 70 D HA -0.121 4.520 4.640 0.001 0.000 0.195 70 D C 1.905 178.222 176.300 0.029 0.000 0.989 70 D CA 1.385 55.404 54.000 0.032 0.000 0.827 70 D CB -0.451 40.357 40.800 0.013 0.000 0.966 70 D HN 0.127 nan 8.370 nan 0.000 0.456 71 T N 1.027 115.607 114.554 0.043 0.000 2.708 71 T HA -0.079 4.271 4.350 0.001 0.000 0.266 71 T C 2.226 176.967 174.700 0.069 0.000 1.037 71 T CA 0.629 62.756 62.100 0.045 0.000 1.146 71 T CB -0.310 68.585 68.868 0.045 0.000 0.865 71 T HN 0.111 nan 8.240 nan 0.000 0.435 72 L N 0.425 121.709 121.223 0.102 0.000 2.046 72 L HA -0.057 4.284 4.340 0.001 0.000 0.208 72 L C 2.867 179.830 176.870 0.153 0.000 1.077 72 L CA 1.327 56.257 54.840 0.149 0.000 0.747 72 L CB -0.489 41.686 42.059 0.192 0.000 0.896 72 L HN 0.159 nan 8.230 nan 0.000 0.432 73 R N 0.402 120.963 120.500 0.102 0.000 2.081 73 R HA -0.183 4.158 4.340 0.001 0.000 0.235 73 R C 2.350 178.685 176.300 0.057 0.000 1.131 73 R CA 1.452 57.497 56.100 -0.092 0.000 0.960 73 R CB -0.255 29.948 30.300 -0.161 0.000 0.856 73 R HN 0.329 nan 8.270 nan 0.000 0.436 74 A N 0.906 123.734 122.820 0.013 0.000 1.883 74 A HA -0.160 4.160 4.320 0.001 0.000 0.217 74 A C 2.401 180.030 177.584 0.076 0.000 1.186 74 A CA 1.860 53.907 52.037 0.017 0.000 0.624 74 A CB -0.919 18.072 19.000 -0.016 0.000 0.822 74 A HN 0.567 nan 8.150 nan 0.000 0.444 75 A N -1.346 121.521 122.820 0.079 0.000 1.883 75 A HA -0.172 4.148 4.320 0.001 0.000 0.217 75 A C 2.172 179.794 177.584 0.063 0.000 1.186 75 A CA 1.874 53.956 52.037 0.075 0.000 0.624 75 A CB -0.945 18.113 19.000 0.096 0.000 0.822 75 A HN 0.809 nan 8.150 nan 0.000 0.444 76 Y N -0.778 119.533 120.300 0.017 0.000 2.097 76 Y HA -0.227 4.323 4.550 0.001 0.000 0.282 76 Y C 2.006 177.879 175.900 -0.044 0.000 1.152 76 Y CA 2.004 60.077 58.100 -0.044 0.000 1.136 76 Y CB -0.601 37.785 38.460 -0.124 0.000 0.975 76 Y HN 0.275 nan 8.280 nan 0.000 0.498 77 F N 0.013 119.819 119.950 -0.239 0.000 2.216 77 F HA -0.185 4.342 4.527 0.001 0.000 0.300 77 F C 2.510 178.170 175.800 -0.234 0.000 1.085 77 F CA 1.851 59.701 58.000 -0.249 0.000 1.326 77 F CB -0.451 38.487 39.000 -0.104 0.000 1.027 77 F HN 0.212 nan 8.300 nan 0.000 0.497 78 T N -3.640 110.916 114.554 0.004 0.000 3.081 78 T HA 0.298 4.649 4.350 0.001 0.000 0.250 78 T C 1.683 176.339 174.700 -0.073 0.000 1.100 78 T CA 0.469 62.555 62.100 -0.022 0.000 1.038 78 T CB 0.034 68.904 68.868 0.005 0.000 0.962 78 T HN 0.396 nan 8.240 nan 0.000 0.516 79 G N 2.353 111.071 108.800 -0.136 0.000 2.179 79 G HA2 -0.258 3.702 3.960 0.001 0.000 0.257 79 G HA3 -0.258 3.702 3.960 0.001 0.000 0.257 79 G C 0.062 174.939 174.900 -0.038 0.000 1.010 79 G CA 0.283 45.311 45.100 -0.119 0.000 0.736 79 G HN 1.082 nan 8.290 nan 0.000 0.513 80 I N -2.597 117.966 120.570 -0.011 0.000 2.720 80 I HA 0.655 4.826 4.170 0.001 0.000 0.287 80 I C 0.538 176.685 176.117 0.050 0.000 1.090 80 I CA -0.921 60.389 61.300 0.017 0.000 1.384 80 I CB 0.646 38.658 38.000 0.020 0.000 1.420 80 I HN -0.012 nan 8.210 nan 0.000 0.575 81 K N 4.119 124.551 120.400 0.054 0.000 2.322 81 K HA 0.379 4.700 4.320 0.001 0.000 0.283 81 K C -0.905 175.747 176.600 0.087 0.000 1.042 81 K CA -0.587 55.748 56.287 0.081 0.000 0.958 81 K CB 1.262 33.796 32.500 0.057 0.000 0.984 81 K HN 0.485 nan 8.250 nan 0.000 0.473 82 V N 2.925 122.920 119.914 0.135 0.000 2.432 82 V HA -0.029 4.092 4.120 0.001 0.000 0.271 82 V C 1.268 177.372 176.094 0.015 0.000 1.046 82 V CA 0.132 62.488 62.300 0.094 0.000 0.945 82 V CB 1.152 33.081 31.823 0.177 0.000 0.992 82 V HN 0.929 nan 8.190 nan 0.000 0.471 83 S N 4.755 120.455 115.700 -0.000 0.000 2.336 83 S HA 0.141 4.612 4.470 0.001 0.000 0.216 83 S C 0.711 175.289 174.600 -0.037 0.000 1.032 83 S CA 0.819 59.011 58.200 -0.013 0.000 0.973 83 S CB 0.158 63.355 63.200 -0.005 0.000 0.888 83 S HN 0.756 nan 8.310 nan 0.000 0.455 84 K N 0.123 120.494 120.400 -0.048 0.000 2.508 84 K HA 0.560 4.880 4.320 0.001 0.000 0.260 84 K C -1.628 174.907 176.600 -0.109 0.000 0.949 84 K CA -0.561 55.690 56.287 -0.061 0.000 0.834 84 K CB 2.018 34.497 32.500 -0.035 0.000 1.365 84 K HN 0.193 nan 8.250 nan 0.000 0.437 85 L N 0.940 122.066 121.223 -0.160 0.000 2.342 85 L HA 0.500 4.841 4.340 0.001 0.000 0.271 85 L C -0.538 176.238 176.870 -0.156 0.000 1.008 85 L CA -1.135 53.571 54.840 -0.223 0.000 0.818 85 L CB 1.937 43.709 42.059 -0.479 0.000 1.296 85 L HN 0.677 nan 8.230 nan 0.000 0.427 86 c N 4.296 122.794 118.600 -0.171 0.000 2.285 86 c HA 0.703 5.274 4.570 0.001 0.000 0.335 86 c C 0.088 174.003 174.090 -0.291 0.000 1.267 86 c CA -0.474 55.740 56.329 -0.191 0.000 1.762 86 c CB -0.150 42.253 42.510 -0.179 0.000 2.365 86 c HN 0.581 nan 8.230 nan 0.000 0.527 87 V N 5.070 124.858 119.914 -0.209 0.000 2.735 87 V HA 0.672 4.792 4.120 0.001 0.000 0.310 87 V C -0.663 175.376 176.094 -0.091 0.000 1.061 87 V CA -0.868 61.356 62.300 -0.126 0.000 0.913 87 V CB 1.567 33.443 31.823 0.087 0.000 1.005 87 V HN 0.916 nan 8.190 nan 0.000 0.428 88 W N 3.763 125.065 121.300 0.003 0.000 2.287 88 W HA 0.370 5.029 4.660 -0.002 0.000 0.313 88 W C 1.151 177.709 176.519 0.066 0.000 1.267 88 W CA -0.028 57.329 57.345 0.020 0.000 1.201 88 W CB 1.159 30.615 29.460 -0.006 0.000 1.196 88 W HN 0.947 nan 8.180 nan 0.000 0.536 89 N N 1.303 120.180 118.700 0.294 0.000 2.236 89 N HA -0.119 4.622 4.740 0.001 0.000 0.196 89 N C 0.482 176.088 175.510 0.160 0.000 1.114 89 N CA -0.066 53.103 53.050 0.198 0.000 0.859 89 N CB -0.034 38.544 38.487 0.151 0.000 0.982 89 N HN 0.321 nan 8.380 nan 0.000 0.493 90 N N 0.914 119.719 118.700 0.174 0.000 2.370 90 N HA 0.042 4.783 4.740 0.001 0.000 0.198 90 N C -0.414 175.130 175.510 0.055 0.000 1.156 90 N CA 0.179 53.288 53.050 0.098 0.000 0.839 90 N CB 0.257 38.792 38.487 0.081 0.000 0.989 90 N HN 0.034 nan 8.380 nan 0.000 0.468 91 K N -0.389 120.059 120.400 0.080 0.000 2.435 91 K HA 0.494 4.815 4.320 0.001 0.000 0.251 91 K C -0.949 175.688 176.600 0.063 0.000 0.954 91 K CA -0.411 55.907 56.287 0.052 0.000 0.820 91 K CB 1.824 34.355 32.500 0.052 0.000 1.292 91 K HN -0.061 nan 8.250 nan 0.000 0.436 92 T N 2.595 117.170 114.554 0.035 0.000 2.881 92 T HA 0.413 4.764 4.350 0.001 0.000 0.291 92 T C -2.438 172.267 174.700 0.008 0.000 0.990 92 T CA -1.345 60.769 62.100 0.023 0.000 0.976 92 T CB 1.554 70.428 68.868 0.011 0.000 0.970 92 T HN 0.265 nan 8.240 nan 0.000 0.438 93 P HA 0.129 nan 4.420 nan 0.000 0.269 93 P C 0.051 177.392 177.300 0.069 0.000 1.217 93 P CA -0.360 62.737 63.100 -0.005 0.000 0.783 93 P CB 0.346 32.022 31.700 -0.041 0.000 0.898 94 N N -0.312 118.456 118.700 0.113 0.000 2.395 94 N HA 0.163 4.904 4.740 0.001 0.000 0.246 94 N C 0.027 175.717 175.510 0.300 0.000 1.246 94 N CA -0.010 53.180 53.050 0.232 0.000 0.879 94 N CB 0.225 38.906 38.487 0.324 0.000 1.098 94 N HN 0.458 nan 8.380 nan 0.000 0.444 95 S N 1.086 116.967 115.700 0.303 0.000 2.593 95 S HA 0.487 4.958 4.470 0.001 0.000 0.297 95 S C -0.116 174.670 174.600 0.310 0.000 1.112 95 S CA -0.959 57.421 58.200 0.301 0.000 1.043 95 S CB 1.124 64.484 63.200 0.267 0.000 1.054 95 S HN 0.343 nan 8.310 nan 0.000 0.516 96 I N 2.228 122.926 120.570 0.214 0.000 2.337 96 I HA 0.327 4.498 4.170 0.001 0.000 0.291 96 I C 1.131 177.242 176.117 -0.010 0.000 1.046 96 I CA -0.551 60.773 61.300 0.040 0.000 1.324 96 I CB 1.134 39.139 38.000 0.009 0.000 1.409 96 I HN 0.944 nan 8.210 nan 0.000 0.494 97 A N 5.466 128.040 122.820 -0.410 0.000 1.956 97 A HA 0.643 4.964 4.320 0.001 0.000 0.212 97 A C 0.951 178.330 177.584 -0.341 0.000 1.188 97 A CA 0.769 52.344 52.037 -0.770 0.000 0.675 97 A CB 0.220 18.024 19.000 -1.994 0.000 0.845 97 A HN 0.744 nan 8.150 nan 0.000 0.455 98 A N -0.977 121.697 122.820 -0.243 0.000 2.594 98 A HA 0.695 5.016 4.320 0.001 0.000 0.295 98 A C -1.324 176.204 177.584 -0.093 0.000 1.071 98 A CA -0.411 51.566 52.037 -0.099 0.000 0.685 98 A CB 0.797 19.775 19.000 -0.036 0.000 1.285 98 A HN 0.241 nan 8.150 nan 0.000 0.405 99 I N 0.833 121.375 120.570 -0.046 0.000 2.498 99 I HA 0.461 4.632 4.170 0.001 0.000 0.290 99 I C -0.274 175.830 176.117 -0.022 0.000 1.032 99 I CA -0.269 61.007 61.300 -0.040 0.000 1.073 99 I CB 2.198 40.193 38.000 -0.009 0.000 1.251 99 I HN 0.794 nan 8.210 nan 0.000 0.426 100 E N 7.082 127.266 120.200 -0.026 0.000 2.176 100 E HA 0.556 4.906 4.350 0.001 0.000 0.267 100 E C -1.693 174.906 176.600 -0.002 0.000 0.893 100 E CA -0.634 55.758 56.400 -0.012 0.000 0.761 100 E CB 1.594 31.284 29.700 -0.017 0.000 1.133 100 E HN 0.524 nan 8.360 nan 0.000 0.409 101 L N 3.792 125.019 121.223 0.007 0.000 2.313 101 L HA 0.539 4.880 4.340 0.001 0.000 0.283 101 L C -0.320 176.557 176.870 0.011 0.000 1.013 101 L CA -0.441 54.409 54.840 0.016 0.000 0.816 101 L CB 1.445 43.517 42.059 0.022 0.000 1.236 101 L HN 0.625 nan 8.230 nan 0.000 0.419 102 S N 0.000 115.708 115.700 0.013 0.000 2.498 102 S HA 0.000 4.471 4.470 0.001 0.000 0.327 102 S CA 0.000 58.206 58.200 0.010 0.000 1.107 102 S CB 0.000 63.203 63.200 0.005 0.000 0.593 102 S HN 0.000 nan 8.310 nan 0.000 0.517