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 3cvh_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.142 176.117 0.042 0.000 1.063 1 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 1 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 2 Q N 5.984 125.843 119.800 0.097 0.000 2.327 2 Q HA 0.369 4.710 4.340 0.001 0.000 0.254 2 Q C -0.901 175.209 176.000 0.182 0.000 0.952 2 Q CA -0.249 55.665 55.803 0.184 0.000 0.884 2 Q CB 1.811 30.645 28.738 0.160 0.000 1.224 2 Q HN 0.383 nan 8.270 nan 0.000 0.422 3 K N 1.128 121.687 120.400 0.265 0.000 2.507 3 K HA 0.279 4.599 4.320 0.001 0.000 0.252 3 K C -1.061 175.634 176.600 0.158 0.000 0.943 3 K CA -0.275 56.128 56.287 0.194 0.000 0.808 3 K CB 1.554 34.175 32.500 0.202 0.000 1.142 3 K HN 0.427 nan 8.250 nan 0.000 0.426 4 T N 5.865 120.480 114.554 0.103 0.000 2.853 4 T HA 0.132 4.483 4.350 0.001 0.000 0.298 4 T C -2.308 172.405 174.700 0.021 0.000 0.978 4 T CA -0.941 61.191 62.100 0.053 0.000 1.152 4 T CB 0.426 69.328 68.868 0.056 0.000 0.914 4 T HN 0.375 nan 8.240 nan 0.000 0.539 5 P HA 0.153 nan 4.420 nan 0.000 0.271 5 P C -0.734 176.580 177.300 0.024 0.000 1.216 5 P CA -0.507 62.599 63.100 0.009 0.000 0.776 5 P CB 0.681 32.294 31.700 -0.144 0.000 0.881 6 Q N 2.053 121.882 119.800 0.048 0.000 2.309 6 Q HA 0.583 4.923 4.340 0.001 0.000 0.264 6 Q C -0.139 175.877 176.000 0.026 0.000 1.008 6 Q CA -0.633 55.188 55.803 0.029 0.000 0.853 6 Q CB 2.024 30.776 28.738 0.023 0.000 1.314 6 Q HN 0.463 nan 8.270 nan 0.000 0.448 7 I N 1.223 121.818 120.570 0.042 0.000 2.509 7 I HA 0.330 4.500 4.170 0.001 0.000 0.293 7 I C -0.191 176.001 176.117 0.127 0.000 1.020 7 I CA -0.581 60.759 61.300 0.067 0.000 1.088 7 I CB 1.977 40.002 38.000 0.042 0.000 1.267 7 I HN 0.250 nan 8.210 nan 0.000 0.430 8 Q N 4.633 124.563 119.800 0.218 0.000 2.337 8 Q HA 0.647 4.987 4.340 0.001 0.000 0.270 8 Q C -1.529 174.702 176.000 0.386 0.000 1.043 8 Q CA -0.827 55.173 55.803 0.327 0.000 0.794 8 Q CB 3.485 32.468 28.738 0.409 0.000 1.281 8 Q HN 0.398 nan 8.270 nan 0.000 0.446 9 V N 3.794 123.927 119.914 0.365 0.000 2.407 9 V HA 0.571 4.692 4.120 0.001 0.000 0.291 9 V C -1.191 175.158 176.094 0.425 0.000 1.018 9 V CA -0.734 61.711 62.300 0.241 0.000 0.842 9 V CB 0.436 32.379 31.823 0.199 0.000 0.996 9 V HN 0.731 nan 8.190 nan 0.000 0.426 10 Y N 1.709 122.084 120.300 0.124 0.000 2.656 10 Y HA 0.786 5.340 4.550 0.006 0.000 0.334 10 Y C -0.118 175.767 175.900 -0.024 0.000 1.179 10 Y CA -1.284 56.927 58.100 0.184 0.000 1.050 10 Y CB 0.959 39.504 38.460 0.142 0.000 1.308 10 Y HN 0.528 nan 8.280 nan 0.000 0.456 11 S N 1.101 116.943 115.700 0.236 0.000 2.632 11 S HA 0.396 4.866 4.470 0.001 0.000 0.271 11 S C 0.813 175.477 174.600 0.106 0.000 1.260 11 S CA -0.512 57.739 58.200 0.084 0.000 1.010 11 S CB 2.033 65.405 63.200 0.286 0.000 0.965 11 S HN 0.989 nan 8.310 nan 0.000 0.534 12 R N 0.471 120.937 120.500 -0.056 0.000 2.075 12 R HA 0.018 4.359 4.340 0.001 0.000 0.226 12 R C 0.095 176.206 176.300 -0.315 0.000 1.114 12 R CA 0.872 56.833 56.100 -0.231 0.000 0.972 12 R CB -0.071 29.956 30.300 -0.455 0.000 0.869 12 R HN 0.781 nan 8.270 nan 0.000 0.437 13 H N -0.292 118.833 119.070 0.093 0.000 2.710 13 H HA 0.341 4.897 4.556 -0.001 0.000 0.361 13 H C -2.371 173.023 175.328 0.110 0.000 1.175 13 H CA -2.880 53.214 56.048 0.077 0.000 1.206 13 H CB 1.043 30.831 29.762 0.043 0.000 1.750 13 H HN -0.021 nan 8.280 nan 0.000 0.553 14 P HA -0.022 nan 4.420 nan 0.000 0.260 14 P C -2.253 175.157 177.300 0.183 0.000 1.172 14 P CA -0.625 62.581 63.100 0.177 0.000 0.760 14 P CB -0.233 31.540 31.700 0.122 0.000 0.773 15 P HA 0.058 nan 4.420 nan 0.000 0.264 15 P C -0.197 177.201 177.300 0.163 0.000 1.537 15 P CA 0.435 63.694 63.100 0.265 0.000 1.189 15 P CB 0.256 32.271 31.700 0.525 0.000 1.687 16 E N 3.033 123.282 120.200 0.082 0.000 2.227 16 E HA 0.145 4.496 4.350 0.001 0.000 0.282 16 E C -0.062 176.549 176.600 0.017 0.000 1.015 16 E CA -0.803 55.625 56.400 0.047 0.000 0.823 16 E CB 0.682 30.396 29.700 0.024 0.000 1.081 16 E HN 0.264 nan 8.360 nan 0.000 0.396 17 N N 1.586 120.307 118.700 0.035 0.000 2.412 17 N HA 0.019 4.760 4.740 0.001 0.000 0.254 17 N C 0.746 176.252 175.510 -0.008 0.000 1.232 17 N CA 1.196 54.261 53.050 0.025 0.000 0.880 17 N CB 0.918 39.434 38.487 0.048 0.000 1.076 17 N HN 0.834 nan 8.380 nan 0.000 0.458 18 G N 0.904 109.687 108.800 -0.028 0.000 2.166 18 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 18 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 18 G C 0.173 175.040 174.900 -0.055 0.000 0.986 18 G CA 0.649 45.728 45.100 -0.034 0.000 0.683 18 G HN 0.661 nan 8.290 nan 0.000 0.527 19 K N 0.787 121.138 120.400 -0.083 0.000 2.358 19 K HA 0.549 4.869 4.320 0.001 0.000 0.260 19 K C -2.626 173.888 176.600 -0.144 0.000 0.956 19 K CA -2.419 53.815 56.287 -0.088 0.000 0.834 19 K CB 1.846 34.309 32.500 -0.062 0.000 1.102 19 K HN -0.065 nan 8.250 nan 0.000 0.431 20 P HA 0.031 nan 4.420 nan 0.000 0.263 20 P C -1.032 176.201 177.300 -0.112 0.000 1.195 20 P CA -0.006 63.017 63.100 -0.128 0.000 0.762 20 P CB 0.542 32.204 31.700 -0.063 0.000 0.799 21 N N 2.449 121.048 118.700 -0.168 0.000 3.102 21 N HA 0.546 5.287 4.740 0.001 0.000 0.299 21 N C -1.358 174.255 175.510 0.173 0.000 1.482 21 N CA -0.564 52.481 53.050 -0.007 0.000 0.785 21 N CB 1.255 39.658 38.487 -0.140 0.000 1.680 21 N HN 0.045 nan 8.380 nan 0.000 0.594 22 I N 1.332 122.046 120.570 0.239 0.000 2.465 22 I HA 0.385 4.555 4.170 0.001 0.000 0.291 22 I C -0.778 175.315 176.117 -0.041 0.000 1.014 22 I CA -0.551 60.833 61.300 0.140 0.000 1.093 22 I CB 1.815 39.815 38.000 0.000 0.000 1.267 22 I HN 0.347 nan 8.210 nan 0.000 0.431 23 L N 7.841 128.834 121.223 -0.384 0.000 2.287 23 L HA 0.559 4.899 4.340 0.001 0.000 0.287 23 L C -0.598 175.955 176.870 -0.528 0.000 1.022 23 L CA -0.002 54.306 54.840 -0.887 0.000 0.814 23 L CB 0.502 41.558 42.059 -1.671 0.000 1.217 23 L HN 0.503 nan 8.230 nan 0.000 0.420 24 N N 3.262 121.598 118.700 -0.606 0.000 2.489 24 N HA 0.447 5.188 4.740 0.001 0.000 0.284 24 N C -1.284 173.942 175.510 -0.473 0.000 1.158 24 N CA -0.363 52.352 53.050 -0.559 0.000 0.965 24 N CB 1.835 39.758 38.487 -0.940 0.000 1.195 24 N HN 0.614 nan 8.380 nan 0.000 0.506 25 c N 2.647 121.113 118.600 -0.223 0.000 2.660 25 c HA 0.311 4.882 4.570 0.001 0.000 0.336 25 c C -1.228 172.940 174.090 0.130 0.000 1.058 25 c CA -0.750 55.546 56.329 -0.055 0.000 1.368 25 c CB -1.349 41.129 42.510 -0.053 0.000 1.884 25 c HN 0.649 nan 8.230 nan 0.000 0.454 26 Y N 5.576 125.934 120.300 0.096 0.000 2.425 26 Y HA 0.607 5.156 4.550 -0.001 0.000 0.347 26 Y C -0.399 175.616 175.900 0.193 0.000 0.976 26 Y CA -0.422 57.798 58.100 0.200 0.000 1.190 26 Y CB 1.068 39.736 38.460 0.347 0.000 1.136 26 Y HN 0.495 nan 8.280 nan 0.000 0.517 27 V N 7.172 127.096 119.914 0.017 0.000 2.293 27 V HA 0.356 4.477 4.120 0.001 0.000 0.275 27 V C 0.151 176.309 176.094 0.107 0.000 1.021 27 V CA -0.389 61.936 62.300 0.043 0.000 0.815 27 V CB 0.734 32.602 31.823 0.075 0.000 1.025 27 V HN 0.872 nan 8.190 nan 0.000 0.448 28 T N 1.176 115.700 114.554 -0.049 0.000 2.919 28 T HA 0.616 4.966 4.350 0.001 0.000 0.282 28 T C 0.217 174.975 174.700 0.097 0.000 1.020 28 T CA -0.429 61.642 62.100 -0.049 0.000 0.994 28 T CB 1.744 70.444 68.868 -0.280 0.000 1.180 28 T HN 0.405 nan 8.240 nan 0.000 0.566 29 Q N -1.017 118.779 119.800 -0.006 0.000 2.465 29 Q HA -0.135 4.206 4.340 0.001 0.000 0.248 29 Q C -0.541 175.513 176.000 0.091 0.000 0.819 29 Q CA 1.048 56.866 55.803 0.025 0.000 1.219 29 Q CB -2.522 26.235 28.738 0.032 0.000 1.472 29 Q HN 0.747 nan 8.270 nan 0.000 0.630 30 F N -1.661 118.331 119.950 0.070 0.000 2.440 30 F HA 0.875 5.403 4.527 0.003 0.000 0.328 30 F C 0.114 176.083 175.800 0.282 0.000 1.070 30 F CA -0.841 57.159 58.000 0.000 0.000 1.011 30 F CB 1.352 40.170 39.000 -0.304 0.000 1.226 30 F HN 0.043 nan 8.300 nan 0.000 0.491 31 H N 1.124 120.454 119.070 0.433 0.000 3.137 31 H HA 0.332 4.889 4.556 0.002 0.000 0.336 31 H C -3.082 172.548 175.328 0.505 0.000 1.055 31 H CA -1.678 54.660 56.048 0.484 0.000 1.349 31 H CB 2.815 32.761 29.762 0.307 0.000 1.939 31 H HN 0.402 nan 8.280 nan 0.000 0.487 32 P HA 0.111 nan 4.420 nan 0.000 0.274 32 P C -2.007 175.348 177.300 0.092 0.000 1.260 32 P CA -1.077 62.100 63.100 0.128 0.000 0.793 32 P CB 0.646 32.395 31.700 0.081 0.000 1.048 33 P HA -0.093 nan 4.420 nan 0.000 0.233 33 P C 0.172 177.488 177.300 0.028 0.000 1.167 33 P CA 1.086 63.867 63.100 -0.531 0.000 0.770 33 P CB -0.262 30.660 31.700 -1.296 0.000 0.837 34 H N 0.901 119.916 119.070 -0.093 0.000 3.026 34 H HA 0.411 4.967 4.556 0.001 0.000 0.289 34 H C -0.337 174.944 175.328 -0.077 0.000 1.022 34 H CA 0.168 56.157 56.048 -0.098 0.000 1.477 34 H CB -0.656 29.028 29.762 -0.130 0.000 1.510 34 H HN 0.003 nan 8.280 nan 0.000 0.535 35 I N 3.806 124.137 120.570 -0.398 0.000 2.775 35 I HA 0.228 4.399 4.170 0.001 0.000 0.295 35 I C -1.273 174.615 176.117 -0.381 0.000 1.287 35 I CA -0.671 60.389 61.300 -0.401 0.000 1.029 35 I CB 1.797 39.453 38.000 -0.574 0.000 1.282 35 I HN 0.658 nan 8.210 nan 0.000 0.426 36 E N 6.991 127.003 120.200 -0.312 0.000 2.165 36 E HA 0.531 4.881 4.350 0.001 0.000 0.266 36 E C -1.691 174.808 176.600 -0.169 0.000 0.889 36 E CA -0.650 55.622 56.400 -0.213 0.000 0.756 36 E CB 1.539 31.130 29.700 -0.181 0.000 1.131 36 E HN 0.473 nan 8.360 nan 0.000 0.411 37 I N 3.978 124.465 120.570 -0.138 0.000 2.378 37 I HA 0.204 4.375 4.170 0.001 0.000 0.291 37 I C -0.225 175.837 176.117 -0.091 0.000 0.992 37 I CA -0.207 61.025 61.300 -0.114 0.000 1.154 37 I CB 1.737 39.676 38.000 -0.102 0.000 1.315 37 I HN 0.514 nan 8.210 nan 0.000 0.448 38 Q N 6.315 126.065 119.800 -0.084 0.000 2.348 38 Q HA 0.750 5.090 4.340 0.001 0.000 0.271 38 Q C -1.162 174.796 176.000 -0.070 0.000 1.067 38 Q CA -0.843 54.917 55.803 -0.072 0.000 0.839 38 Q CB 2.869 31.568 28.738 -0.066 0.000 1.354 38 Q HN 0.501 nan 8.270 nan 0.000 0.447 39 M N 2.756 122.320 119.600 -0.059 0.000 2.259 39 M HA 0.472 4.953 4.480 0.001 0.000 0.304 39 M C -1.365 174.922 176.300 -0.020 0.000 1.019 39 M CA -0.541 54.731 55.300 -0.048 0.000 0.922 39 M CB 1.535 34.099 32.600 -0.059 0.000 1.600 39 M HN 0.364 nan 8.290 nan 0.000 0.433 40 L N 2.670 123.884 121.223 -0.014 0.000 2.334 40 L HA 0.636 4.976 4.340 0.001 0.000 0.276 40 L C -0.284 176.572 176.870 -0.025 0.000 1.014 40 L CA -0.688 54.140 54.840 -0.019 0.000 0.815 40 L CB 1.760 43.794 42.059 -0.042 0.000 1.268 40 L HN 0.611 nan 8.230 nan 0.000 0.428 41 K N 2.789 123.135 120.400 -0.091 0.000 2.394 41 K HA 0.290 4.611 4.320 0.001 0.000 0.260 41 K C -0.432 176.048 176.600 -0.201 0.000 0.967 41 K CA -0.486 55.612 56.287 -0.315 0.000 0.855 41 K CB 0.683 33.031 32.500 -0.254 0.000 1.101 41 K HN 0.686 nan 8.250 nan 0.000 0.433 42 N N 3.217 121.796 118.700 -0.202 0.000 2.721 42 N HA -0.222 4.519 4.740 0.001 0.000 0.249 42 N C 0.525 176.029 175.510 -0.010 0.000 1.072 42 N CA 1.455 54.465 53.050 -0.068 0.000 0.710 42 N CB -1.338 37.110 38.487 -0.065 0.000 0.993 42 N HN 1.111 nan 8.380 nan 0.000 0.547 43 G N -1.225 107.583 108.800 0.013 0.000 2.184 43 G HA2 -0.363 3.598 3.960 0.001 0.000 0.264 43 G HA3 -0.363 3.598 3.960 0.001 0.000 0.264 43 G C -0.053 174.846 174.900 -0.002 0.000 0.975 43 G CA 0.822 45.938 45.100 0.027 0.000 0.642 43 G HN 0.551 nan 8.290 nan 0.000 0.536 44 K N 1.014 121.403 120.400 -0.019 0.000 2.235 44 K HA 0.369 4.689 4.320 0.001 0.000 0.266 44 K C 0.416 177.004 176.600 -0.020 0.000 0.980 44 K CA -0.729 55.547 56.287 -0.018 0.000 0.849 44 K CB 0.873 33.363 32.500 -0.018 0.000 1.098 44 K HN 0.254 nan 8.250 nan 0.000 0.445 45 K N 5.818 126.208 120.400 -0.018 0.000 2.453 45 K HA -0.004 4.316 4.320 0.001 0.000 0.280 45 K C -0.237 176.357 176.600 -0.010 0.000 1.045 45 K CA 0.060 56.337 56.287 -0.018 0.000 1.059 45 K CB 0.147 32.633 32.500 -0.022 0.000 0.901 45 K HN 0.542 nan 8.250 nan 0.000 0.475 46 I N 8.620 129.188 120.570 -0.003 0.000 2.421 46 I HA 0.101 4.272 4.170 0.001 0.000 0.291 46 I C -1.605 174.507 176.117 -0.009 0.000 1.089 46 I CA -2.003 59.301 61.300 0.008 0.000 1.354 46 I CB 0.623 38.642 38.000 0.031 0.000 1.413 46 I HN 0.580 nan 8.210 nan 0.000 0.513 47 P HA 0.139 nan 4.420 nan 0.000 0.274 47 P C -0.841 176.446 177.300 -0.022 0.000 1.231 47 P CA -0.470 62.620 63.100 -0.016 0.000 0.790 47 P CB 0.592 32.286 31.700 -0.010 0.000 0.951 48 K N -1.121 119.259 120.400 -0.034 0.000 3.335 48 K HA -0.054 4.267 4.320 0.001 0.000 0.271 48 K C -0.717 175.839 176.600 -0.074 0.000 1.105 48 K CA 0.067 56.327 56.287 -0.045 0.000 0.799 48 K CB -2.235 30.248 32.500 -0.028 0.000 1.309 48 K HN 0.185 nan 8.250 nan 0.000 0.469 49 V N 1.997 121.855 119.914 -0.093 0.000 2.364 49 V HA 0.119 4.240 4.120 0.001 0.000 0.272 49 V C 0.860 176.837 176.094 -0.196 0.000 1.036 49 V CA -0.634 61.579 62.300 -0.145 0.000 0.880 49 V CB 1.270 33.024 31.823 -0.115 0.000 0.991 49 V HN 0.196 nan 8.190 nan 0.000 0.460 50 E N 4.945 124.933 120.200 -0.353 0.000 2.404 50 E HA 0.322 4.672 4.350 0.001 0.000 0.261 50 E C -0.514 175.919 176.600 -0.278 0.000 1.074 50 E CA -0.079 56.088 56.400 -0.389 0.000 0.917 50 E CB 0.877 30.141 29.700 -0.726 0.000 0.965 50 E HN 0.393 nan 8.360 nan 0.000 0.433 51 M N 1.291 120.823 119.600 -0.113 0.000 2.259 51 M HA 0.160 4.640 4.480 0.001 0.000 0.304 51 M C 0.131 176.463 176.300 0.054 0.000 1.019 51 M CA -0.764 54.529 55.300 -0.013 0.000 0.922 51 M CB 1.614 34.209 32.600 -0.009 0.000 1.600 51 M HN 0.481 nan 8.290 nan 0.000 0.433 52 S N 1.673 117.442 115.700 0.116 0.000 2.587 52 S HA 0.225 4.695 4.470 0.001 0.000 0.260 52 S C -0.001 174.651 174.600 0.088 0.000 1.353 52 S CA -0.429 57.843 58.200 0.121 0.000 0.995 52 S CB 0.678 63.970 63.200 0.154 0.000 0.912 52 S HN 0.631 nan 8.310 nan 0.000 0.568 53 D N 0.609 121.052 120.400 0.073 0.000 2.382 53 D HA 0.104 4.745 4.640 0.001 0.000 0.240 53 D C 0.028 176.357 176.300 0.048 0.000 1.146 53 D CA 0.238 54.270 54.000 0.054 0.000 0.897 53 D CB 0.531 41.355 40.800 0.040 0.000 1.197 53 D HN 0.596 nan 8.370 nan 0.000 0.432 54 M N 0.938 120.567 119.600 0.047 0.000 2.274 54 M HA 0.182 4.662 4.480 0.001 0.000 0.344 54 M C -0.588 175.691 176.300 -0.036 0.000 1.161 54 M CA 0.219 55.545 55.300 0.043 0.000 1.126 54 M CB 0.750 33.414 32.600 0.107 0.000 1.522 54 M HN 0.181 nan 8.290 nan 0.000 0.461 55 S N 2.842 118.386 115.700 -0.260 0.000 2.697 55 S HA 0.829 5.300 4.470 0.001 0.000 0.289 55 S C -1.342 173.011 174.600 -0.412 0.000 1.149 55 S CA -0.682 57.252 58.200 -0.442 0.000 0.850 55 S CB 1.762 64.478 63.200 -0.805 0.000 1.151 55 S HN 0.674 nan 8.310 nan 0.000 0.491 56 F N -0.265 119.462 119.950 -0.371 0.000 2.643 56 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 56 F C -0.226 175.565 175.800 -0.015 0.000 1.096 56 F CA -0.849 56.954 58.000 -0.328 0.000 0.953 56 F CB 0.924 39.440 39.000 -0.807 0.000 1.345 56 F HN 0.598 nan 8.300 nan 0.000 0.468 57 S N 0.469 116.308 115.700 0.230 0.000 2.786 57 S HA 0.453 4.923 4.470 0.001 0.000 0.307 57 S C 0.368 174.945 174.600 -0.038 0.000 1.121 57 S CA -0.978 57.258 58.200 0.060 0.000 0.975 57 S CB 1.552 64.774 63.200 0.038 0.000 1.220 57 S HN 0.765 nan 8.310 nan 0.000 0.550 58 K N 0.824 121.125 120.400 -0.165 0.000 2.360 58 K HA -0.093 4.228 4.320 0.001 0.000 0.201 58 K C 0.600 176.899 176.600 -0.501 0.000 1.046 58 K CA 1.465 57.562 56.287 -0.316 0.000 0.945 58 K CB -0.362 32.000 32.500 -0.231 0.000 0.750 58 K HN 0.714 nan 8.250 nan 0.000 0.464 59 D N -1.591 118.613 120.400 -0.327 0.000 2.342 59 D HA -0.082 4.558 4.640 0.001 0.000 0.221 59 D C -0.103 176.092 176.300 -0.176 0.000 1.101 59 D CA -0.303 53.511 54.000 -0.311 0.000 0.837 59 D CB -0.364 40.369 40.800 -0.111 0.000 0.938 59 D HN 0.391 nan 8.370 nan 0.000 0.508 60 W N 0.062 121.384 121.300 0.036 0.000 1.277 60 W HA -0.293 4.367 4.660 -0.000 0.000 0.236 60 W C 0.489 176.860 176.519 -0.246 0.000 0.973 60 W CA 0.393 57.656 57.345 -0.137 0.000 0.390 60 W CB -2.213 27.135 29.460 -0.186 0.000 1.977 60 W HN 0.184 nan 8.180 nan 0.000 1.223 61 S N 0.960 116.701 115.700 0.068 0.000 2.576 61 S HA 0.581 5.052 4.470 0.001 0.000 0.276 61 S C -0.331 174.121 174.600 -0.246 0.000 1.339 61 S CA -0.527 57.661 58.200 -0.021 0.000 1.039 61 S CB 0.787 64.004 63.200 0.029 0.000 0.902 61 S HN 0.078 nan 8.310 nan 0.000 0.516 62 F N 1.680 121.424 119.950 -0.342 0.000 2.377 62 F HA 0.566 5.094 4.527 0.002 0.000 0.328 62 F C 0.138 175.463 175.800 -0.792 0.000 1.094 62 F CA -0.637 56.991 58.000 -0.619 0.000 1.093 62 F CB 1.011 39.472 39.000 -0.899 0.000 1.214 62 F HN 0.758 nan 8.300 nan 0.000 0.518 63 Y N 1.040 121.217 120.300 -0.205 0.000 2.534 63 Y HA 0.824 5.374 4.550 0.000 0.000 0.345 63 Y C -1.621 174.402 175.900 0.205 0.000 1.031 63 Y CA -1.734 56.346 58.100 -0.033 0.000 1.022 63 Y CB 1.441 39.858 38.460 -0.072 0.000 1.292 63 Y HN 0.624 nan 8.280 nan 0.000 0.459 64 I N 3.728 124.554 120.570 0.426 0.000 2.775 64 I HA 0.484 4.654 4.170 0.001 0.000 0.295 64 I C -2.201 174.143 176.117 0.379 0.000 1.287 64 I CA -1.174 60.339 61.300 0.354 0.000 1.029 64 I CB 2.294 40.486 38.000 0.319 0.000 1.282 64 I HN 0.829 nan 8.210 nan 0.000 0.426 65 L N 7.356 128.788 121.223 0.349 0.000 2.298 65 L HA 0.841 5.182 4.340 0.001 0.000 0.284 65 L C -0.550 176.443 176.870 0.205 0.000 1.013 65 L CA 0.053 55.088 54.840 0.326 0.000 0.824 65 L CB 1.258 43.501 42.059 0.306 0.000 1.221 65 L HN 0.621 nan 8.230 nan 0.000 0.418 66 A N 3.877 126.775 122.820 0.130 0.000 2.303 66 A HA 0.786 5.107 4.320 0.001 0.000 0.317 66 A C -1.054 176.556 177.584 0.043 0.000 1.149 66 A CA -0.168 51.893 52.037 0.040 0.000 0.822 66 A CB 0.370 19.356 19.000 -0.023 0.000 1.131 66 A HN 1.014 nan 8.150 nan 0.000 0.493 67 H N -1.535 117.483 119.070 -0.086 0.000 3.037 67 H HA 0.835 5.395 4.556 0.007 0.000 0.355 67 H C -0.827 174.435 175.328 -0.111 0.000 1.263 67 H CA -0.146 55.820 56.048 -0.138 0.000 1.129 67 H CB 1.630 31.311 29.762 -0.134 0.000 1.861 67 H HN 0.658 nan 8.280 nan 0.000 0.546 68 T N 0.407 114.930 114.554 -0.051 0.000 2.932 68 T HA 0.264 4.614 4.350 0.001 0.000 0.318 68 T C -1.069 173.652 174.700 0.036 0.000 1.265 68 T CA -0.797 61.278 62.100 -0.042 0.000 1.036 68 T CB 1.555 70.380 68.868 -0.071 0.000 1.209 68 T HN 0.757 nan 8.240 nan 0.000 0.484 69 E N 2.180 122.429 120.200 0.083 0.000 2.465 69 E HA 0.430 4.780 4.350 0.001 0.000 0.260 69 E C -0.665 176.037 176.600 0.171 0.000 0.980 69 E CA 0.403 56.874 56.400 0.118 0.000 0.927 69 E CB 0.223 29.971 29.700 0.080 0.000 0.934 69 E HN 0.422 nan 8.360 nan 0.000 0.459 70 F N -0.049 119.819 119.950 -0.136 0.000 2.619 70 F HA 0.471 4.994 4.527 -0.007 0.000 0.308 70 F C -1.130 174.574 175.800 -0.161 0.000 1.097 70 F CA -1.200 56.688 58.000 -0.188 0.000 0.953 70 F CB 1.266 39.988 39.000 -0.463 0.000 1.287 70 F HN 0.064 nan 8.300 nan 0.000 0.446 71 T N 5.354 119.692 114.554 -0.359 0.000 2.874 71 T HA 0.420 4.770 4.350 0.001 0.000 0.321 71 T C -2.739 171.724 174.700 -0.395 0.000 1.075 71 T CA -1.135 60.711 62.100 -0.424 0.000 0.966 71 T CB 0.807 69.582 68.868 -0.156 0.000 1.001 71 T HN 0.438 nan 8.240 nan 0.000 0.476 72 P HA 0.230 nan 4.420 nan 0.000 0.271 72 P C -0.015 177.308 177.300 0.037 0.000 1.216 72 P CA -0.191 62.776 63.100 -0.222 0.000 0.776 72 P CB 0.724 32.287 31.700 -0.229 0.000 0.881 73 T N -1.956 112.715 114.554 0.195 0.000 2.883 73 T HA 0.288 4.638 4.350 0.001 0.000 0.284 73 T C 1.107 175.916 174.700 0.181 0.000 1.041 73 T CA -0.596 61.593 62.100 0.148 0.000 1.007 73 T CB 1.342 70.288 68.868 0.130 0.000 1.220 73 T HN 0.306 nan 8.240 nan 0.000 0.552 74 E N -0.477 119.795 120.200 0.120 0.000 2.153 74 E HA -0.082 4.268 4.350 0.001 0.000 0.194 74 E C 1.375 178.040 176.600 0.109 0.000 0.988 74 E CA 1.269 57.728 56.400 0.099 0.000 0.811 74 E CB 0.000 29.737 29.700 0.061 0.000 0.746 74 E HN 0.710 nan 8.360 nan 0.000 0.466 75 T N -0.349 114.278 114.554 0.122 0.000 3.087 75 T HA 0.058 4.408 4.350 0.001 0.000 0.283 75 T C -0.700 174.069 174.700 0.115 0.000 0.956 75 T CA -0.413 61.745 62.100 0.096 0.000 0.894 75 T CB 0.291 69.195 68.868 0.059 0.000 1.160 75 T HN -0.011 nan 8.240 nan 0.000 0.532 76 D N 1.812 122.320 120.400 0.179 0.000 2.339 76 D HA 0.283 4.923 4.640 0.001 0.000 0.245 76 D C -0.031 176.391 176.300 0.204 0.000 1.115 76 D CA 0.456 54.546 54.000 0.151 0.000 0.917 76 D CB 1.542 42.455 40.800 0.188 0.000 1.192 76 D HN 0.046 nan 8.370 nan 0.000 0.428 77 T N 1.402 115.975 114.554 0.031 0.000 2.824 77 T HA 0.449 4.800 4.350 0.001 0.000 0.280 77 T C -0.962 173.691 174.700 -0.078 0.000 0.995 77 T CA -0.337 61.835 62.100 0.120 0.000 1.009 77 T CB 0.361 69.291 68.868 0.105 0.000 0.955 77 T HN 0.130 nan 8.240 nan 0.000 0.452 78 Y N 0.999 121.525 120.300 0.377 0.000 2.421 78 Y HA 0.630 5.175 4.550 -0.008 0.000 0.339 78 Y C 0.042 176.065 175.900 0.206 0.000 0.996 78 Y CA -0.935 57.305 58.100 0.234 0.000 1.046 78 Y CB 1.907 40.433 38.460 0.111 0.000 1.226 78 Y HN 0.784 nan 8.280 nan 0.000 0.445 79 A N 1.386 124.291 122.820 0.141 0.000 2.469 79 A HA 0.772 5.093 4.320 0.001 0.000 0.299 79 A C -1.596 175.940 177.584 -0.082 0.000 1.098 79 A CA -0.734 51.241 52.037 -0.104 0.000 0.737 79 A CB 1.406 20.123 19.000 -0.471 0.000 1.312 79 A HN 0.822 nan 8.150 nan 0.000 0.414 80 c N 1.054 119.588 118.600 -0.111 0.000 2.345 80 c HA 0.783 5.354 4.570 0.001 0.000 0.323 80 c C 0.010 174.031 174.090 -0.115 0.000 1.276 80 c CA -0.492 55.782 56.329 -0.092 0.000 1.543 80 c CB 0.334 42.810 42.510 -0.057 0.000 2.211 80 c HN 0.859 nan 8.230 nan 0.000 0.493 81 R N 4.637 125.074 120.500 -0.104 0.000 2.343 81 R HA 0.723 5.064 4.340 0.001 0.000 0.320 81 R C -1.598 174.649 176.300 -0.088 0.000 0.956 81 R CA -0.324 55.717 56.100 -0.098 0.000 0.836 81 R CB 1.411 31.655 30.300 -0.093 0.000 1.151 81 R HN 0.640 nan 8.270 nan 0.000 0.450 82 V N 5.042 124.906 119.914 -0.084 0.000 2.459 82 V HA 0.369 4.489 4.120 0.001 0.000 0.295 82 V C -0.372 175.673 176.094 -0.082 0.000 1.029 82 V CA -0.770 61.469 62.300 -0.101 0.000 0.874 82 V CB 1.861 33.614 31.823 -0.115 0.000 0.985 82 V HN 0.701 nan 8.190 nan 0.000 0.438 83 K N 4.232 124.573 120.400 -0.099 0.000 2.206 83 K HA 0.609 4.929 4.320 0.001 0.000 0.264 83 K C -0.905 175.662 176.600 -0.056 0.000 0.967 83 K CA -0.679 55.562 56.287 -0.077 0.000 0.844 83 K CB 1.431 33.871 32.500 -0.101 0.000 1.099 83 K HN 0.751 nan 8.250 nan 0.000 0.441 84 H N 1.757 120.748 119.070 -0.132 0.000 3.085 84 H HA 0.061 4.617 4.556 -0.000 0.000 0.356 84 H C -0.400 174.902 175.328 -0.044 0.000 1.178 84 H CA -0.378 55.599 56.048 -0.118 0.000 1.214 84 H CB 2.018 31.712 29.762 -0.114 0.000 1.881 84 H HN 0.688 nan 8.280 nan 0.000 0.538 85 D N 1.507 121.644 120.400 -0.439 0.000 2.218 85 D HA -0.138 4.503 4.640 0.001 0.000 0.204 85 D C 1.763 178.050 176.300 -0.022 0.000 0.976 85 D CA 1.663 55.547 54.000 -0.193 0.000 0.853 85 D CB 0.289 40.968 40.800 -0.202 0.000 0.939 85 D HN 0.566 nan 8.370 nan 0.000 0.481 86 S N -0.534 115.253 115.700 0.146 0.000 2.474 86 S HA -0.067 4.404 4.470 0.001 0.000 0.235 86 S C 1.073 175.766 174.600 0.155 0.000 0.997 86 S CA 0.348 58.690 58.200 0.237 0.000 0.949 86 S CB 0.003 63.447 63.200 0.406 0.000 0.766 86 S HN 0.110 nan 8.310 nan 0.000 0.517 87 M N 0.335 120.016 119.600 0.135 0.000 2.436 87 M HA 0.586 5.067 4.480 0.001 0.000 0.331 87 M C 1.191 177.518 176.300 0.044 0.000 1.135 87 M CA -0.272 55.076 55.300 0.081 0.000 0.987 87 M CB 1.980 34.626 32.600 0.076 0.000 1.687 87 M HN 0.154 nan 8.290 nan 0.000 0.445 88 A N 2.218 125.058 122.820 0.034 0.000 1.873 88 A HA -0.069 4.252 4.320 0.001 0.000 0.215 88 A C 0.662 178.254 177.584 0.013 0.000 1.186 88 A CA 1.424 53.474 52.037 0.021 0.000 0.616 88 A CB -0.190 18.822 19.000 0.020 0.000 0.823 88 A HN 0.871 nan 8.150 nan 0.000 0.442 89 E N -0.798 119.411 120.200 0.014 0.000 2.393 89 E HA 0.599 4.949 4.350 0.001 0.000 0.265 89 E C -3.057 173.545 176.600 0.003 0.000 0.941 89 E CA -2.541 53.863 56.400 0.006 0.000 0.801 89 E CB 0.872 30.576 29.700 0.007 0.000 1.313 89 E HN -0.012 nan 8.360 nan 0.000 0.435 90 P HA 0.075 nan 4.420 nan 0.000 0.270 90 P C -1.185 176.106 177.300 -0.015 0.000 1.223 90 P CA -0.251 62.838 63.100 -0.018 0.000 0.785 90 P CB 0.486 32.168 31.700 -0.031 0.000 0.923 91 K N 0.870 121.256 120.400 -0.024 0.000 2.182 91 K HA 0.523 4.844 4.320 0.001 0.000 0.262 91 K C -1.007 175.565 176.600 -0.048 0.000 0.957 91 K CA -0.375 55.899 56.287 -0.022 0.000 0.842 91 K CB 0.777 33.268 32.500 -0.014 0.000 1.099 91 K HN 0.388 nan 8.250 nan 0.000 0.438 92 T N 1.965 116.486 114.554 -0.054 0.000 2.886 92 T HA 0.407 4.757 4.350 0.001 0.000 0.292 92 T C -1.282 173.351 174.700 -0.111 0.000 1.012 92 T CA -0.667 61.358 62.100 -0.125 0.000 0.982 92 T CB 1.728 70.485 68.868 -0.185 0.000 1.018 92 T HN 0.266 nan 8.240 nan 0.000 0.451 93 V N 3.225 123.054 119.914 -0.143 0.000 2.525 93 V HA 0.393 4.513 4.120 0.001 0.000 0.299 93 V C -1.243 174.814 176.094 -0.061 0.000 1.034 93 V CA -0.990 61.289 62.300 -0.035 0.000 0.863 93 V CB 1.262 33.109 31.823 0.041 0.000 0.999 93 V HN 0.848 nan 8.190 nan 0.000 0.423 94 Y N 2.362 122.725 120.300 0.104 0.000 2.304 94 Y HA 0.258 4.809 4.550 0.001 0.000 0.327 94 Y C 0.157 176.183 175.900 0.211 0.000 1.209 94 Y CA 0.090 58.278 58.100 0.147 0.000 1.299 94 Y CB 0.766 39.289 38.460 0.106 0.000 1.249 94 Y HN 0.750 nan 8.280 nan 0.000 0.519 95 W N 4.959 126.407 121.300 0.246 0.000 2.303 95 W HA 0.138 4.803 4.660 0.009 0.000 0.318 95 W C -0.667 175.963 176.519 0.186 0.000 1.362 95 W CA -0.698 56.754 57.345 0.178 0.000 1.234 95 W CB 0.323 29.877 29.460 0.157 0.000 1.248 95 W HN 0.375 nan 8.180 nan 0.000 0.546 96 D N 6.478 126.651 120.400 -0.378 0.000 2.453 96 D HA 0.102 4.743 4.640 0.001 0.000 0.238 96 D C 1.553 177.390 176.300 -0.772 0.000 1.088 96 D CA -0.440 53.258 54.000 -0.505 0.000 0.854 96 D CB 0.930 41.632 40.800 -0.163 0.000 1.076 96 D HN 0.694 nan 8.370 nan 0.000 0.533 97 R N 2.310 122.129 120.500 -1.135 0.000 2.261 97 R HA -0.147 4.193 4.340 0.001 0.000 0.236 97 R C -0.277 175.903 176.300 -0.200 0.000 1.141 97 R CA 1.166 56.837 56.100 -0.715 0.000 1.001 97 R CB 0.077 30.032 30.300 -0.575 0.000 0.866 97 R HN 0.165 nan 8.270 nan 0.000 0.468 98 D N -0.467 119.821 120.400 -0.186 0.000 2.389 98 D HA 0.151 4.792 4.640 0.001 0.000 0.206 98 D C 0.592 176.873 176.300 -0.032 0.000 1.055 98 D CA 0.423 54.380 54.000 -0.072 0.000 0.856 98 D CB 0.287 41.045 40.800 -0.070 0.000 0.957 98 D HN 0.117 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.579 119.600 -0.035 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.309 55.300 0.014 0.000 0.988 99 M CB 0.000 32.611 32.600 0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411