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 3he6_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP 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 0.000 176.112 176.117 -0.008 0.000 1.063 1 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 1 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 2 Q N 4.536 124.373 119.800 0.062 0.000 2.771 2 Q HA 0.406 4.746 4.340 0.000 0.000 0.247 2 Q C -1.301 174.814 176.000 0.191 0.000 0.986 2 Q CA -0.696 55.205 55.803 0.164 0.000 0.713 2 Q CB 1.307 30.130 28.738 0.140 0.000 1.241 2 Q HN 0.503 nan 8.270 nan 0.000 0.488 3 K N 1.461 121.997 120.400 0.226 0.000 2.350 3 K HA 0.124 4.444 4.320 0.000 0.000 0.279 3 K C 0.021 176.770 176.600 0.248 0.000 1.027 3 K CA 0.168 56.575 56.287 0.199 0.000 0.969 3 K CB 1.106 33.705 32.500 0.164 0.000 0.954 3 K HN 0.342 nan 8.250 nan 0.000 0.474 4 T N 4.502 119.161 114.554 0.176 0.000 2.806 4 T HA 0.296 4.646 4.350 0.000 0.000 0.290 4 T C -2.335 172.429 174.700 0.107 0.000 0.966 4 T CA -2.188 60.004 62.100 0.154 0.000 1.060 4 T CB 0.724 69.668 68.868 0.126 0.000 0.927 4 T HN 0.320 nan 8.240 nan 0.000 0.485 5 P HA 0.212 nan 4.420 nan 0.000 0.272 5 P C -1.070 176.260 177.300 0.051 0.000 1.223 5 P CA -0.395 62.736 63.100 0.051 0.000 0.784 5 P CB 0.617 32.211 31.700 -0.178 0.000 0.923 6 Q N 1.822 121.667 119.800 0.075 0.000 2.333 6 Q HA 0.522 4.862 4.340 0.000 0.000 0.267 6 Q C -0.312 175.719 176.000 0.052 0.000 1.012 6 Q CA -0.697 55.141 55.803 0.059 0.000 0.824 6 Q CB 1.731 30.508 28.738 0.064 0.000 1.290 6 Q HN 0.397 nan 8.270 nan 0.000 0.449 7 I N 1.582 122.186 120.570 0.056 0.000 2.412 7 I HA 0.289 4.459 4.170 0.000 0.000 0.296 7 I C -0.107 176.086 176.117 0.127 0.000 0.987 7 I CA -0.262 61.079 61.300 0.068 0.000 1.180 7 I CB 1.551 39.572 38.000 0.034 0.000 1.340 7 I HN 0.339 nan 8.210 nan 0.000 0.455 8 Q N 4.651 124.568 119.800 0.195 0.000 2.274 8 Q HA 0.639 4.979 4.340 0.000 0.000 0.268 8 Q C -1.572 174.639 176.000 0.353 0.000 1.015 8 Q CA -0.683 55.300 55.803 0.301 0.000 0.775 8 Q CB 2.901 31.866 28.738 0.378 0.000 1.256 8 Q HN 0.439 nan 8.270 nan 0.000 0.442 9 V N 3.496 123.608 119.914 0.330 0.000 2.417 9 V HA 0.667 4.787 4.120 0.000 0.000 0.291 9 V C -0.985 175.368 176.094 0.431 0.000 1.024 9 V CA -0.777 61.656 62.300 0.221 0.000 0.861 9 V CB 0.288 32.231 31.823 0.199 0.000 0.985 9 V HN 0.722 nan 8.190 nan 0.000 0.436 10 Y N 1.480 121.838 120.300 0.097 0.000 2.592 10 Y HA 0.780 5.330 4.550 0.000 0.000 0.334 10 Y C -0.229 175.643 175.900 -0.047 0.000 1.136 10 Y CA -1.226 56.974 58.100 0.166 0.000 1.042 10 Y CB 1.003 39.541 38.460 0.131 0.000 1.325 10 Y HN 0.592 nan 8.280 nan 0.000 0.457 11 S N 1.623 117.434 115.700 0.185 0.000 2.654 11 S HA 0.506 4.976 4.470 0.000 0.000 0.283 11 S C 0.586 175.225 174.600 0.066 0.000 1.180 11 S CA -0.925 57.288 58.200 0.021 0.000 1.021 11 S CB 2.222 65.556 63.200 0.224 0.000 1.018 11 S HN 0.883 nan 8.310 nan 0.000 0.532 12 R N 0.156 120.624 120.500 -0.053 0.000 2.100 12 R HA 0.076 4.416 4.340 0.000 0.000 0.220 12 R C 0.024 176.112 176.300 -0.355 0.000 1.091 12 R CA 0.927 56.890 56.100 -0.228 0.000 0.986 12 R CB -0.195 29.884 30.300 -0.369 0.000 0.888 12 R HN 0.746 nan 8.270 nan 0.000 0.444 13 H N -0.389 118.724 119.070 0.073 0.000 2.710 13 H HA 0.348 4.904 4.556 0.000 0.000 0.361 13 H C -2.266 173.121 175.328 0.098 0.000 1.175 13 H CA -2.671 53.415 56.048 0.063 0.000 1.206 13 H CB 0.994 30.774 29.762 0.029 0.000 1.750 13 H HN -0.084 nan 8.280 nan 0.000 0.553 14 P HA -0.014 nan 4.420 nan 0.000 0.261 14 P C -2.422 174.983 177.300 0.175 0.000 1.173 14 P CA -0.563 62.637 63.100 0.166 0.000 0.760 14 P CB -0.450 31.319 31.700 0.114 0.000 0.783 15 P HA 0.132 nan 4.420 nan 0.000 0.270 15 P C -0.440 176.936 177.300 0.127 0.000 1.242 15 P CA 0.325 63.564 63.100 0.232 0.000 0.768 15 P CB 0.478 32.407 31.700 0.380 0.000 0.820 16 E N 3.667 123.909 120.200 0.070 0.000 2.185 16 E HA 0.154 4.504 4.350 0.000 0.000 0.261 16 E C -0.613 175.997 176.600 0.017 0.000 0.879 16 E CA -0.777 55.645 56.400 0.036 0.000 0.756 16 E CB 0.561 30.268 29.700 0.011 0.000 1.152 16 E HN 0.259 nan 8.360 nan 0.000 0.416 17 N N 2.742 121.464 118.700 0.035 0.000 2.374 17 N HA 0.003 4.743 4.740 0.000 0.000 0.269 17 N C 0.731 176.246 175.510 0.007 0.000 1.310 17 N CA 1.574 54.644 53.050 0.034 0.000 0.877 17 N CB 0.816 39.330 38.487 0.044 0.000 1.096 17 N HN 0.891 nan 8.380 nan 0.000 0.484 18 G N 1.268 110.062 108.800 -0.010 0.000 2.131 18 G HA2 -0.253 3.707 3.960 0.000 0.000 0.223 18 G HA3 -0.253 3.707 3.960 0.000 0.000 0.223 18 G C 0.089 174.964 174.900 -0.043 0.000 0.990 18 G CA -0.106 44.983 45.100 -0.019 0.000 0.671 18 G HN 0.579 nan 8.290 nan 0.000 0.521 19 K N 0.732 121.090 120.400 -0.071 0.000 2.292 19 K HA 0.521 4.841 4.320 0.000 0.000 0.257 19 K C -2.592 173.924 176.600 -0.139 0.000 0.940 19 K CA -2.244 53.992 56.287 -0.084 0.000 0.811 19 K CB 2.069 34.528 32.500 -0.067 0.000 1.120 19 K HN -0.083 nan 8.250 nan 0.000 0.428 20 P HA -0.034 nan 4.420 nan 0.000 0.263 20 P C -0.807 176.420 177.300 -0.122 0.000 1.175 20 P CA 0.367 63.394 63.100 -0.122 0.000 0.761 20 P CB 0.434 32.094 31.700 -0.066 0.000 0.794 21 N N 1.996 120.606 118.700 -0.149 0.000 3.020 21 N HA 0.468 5.208 4.740 0.000 0.000 0.248 21 N C -1.652 173.935 175.510 0.128 0.000 1.480 21 N CA -0.484 52.543 53.050 -0.039 0.000 0.874 21 N CB 1.392 39.713 38.487 -0.275 0.000 1.433 21 N HN 0.091 nan 8.380 nan 0.000 0.530 22 I N 1.603 122.305 120.570 0.221 0.000 2.498 22 I HA 0.361 4.531 4.170 0.000 0.000 0.290 22 I C -0.790 175.323 176.117 -0.008 0.000 1.032 22 I CA -0.776 60.614 61.300 0.151 0.000 1.073 22 I CB 2.214 40.234 38.000 0.033 0.000 1.251 22 I HN 0.303 nan 8.210 nan 0.000 0.426 23 L N 7.097 128.096 121.223 -0.374 0.000 2.272 23 L HA 0.500 4.840 4.340 0.000 0.000 0.289 23 L C -0.632 175.917 176.870 -0.535 0.000 1.032 23 L CA -0.126 54.225 54.840 -0.815 0.000 0.810 23 L CB 0.686 41.763 42.059 -1.638 0.000 1.205 23 L HN 0.466 nan 8.230 nan 0.000 0.422 24 N N 3.624 121.960 118.700 -0.606 0.000 2.438 24 N HA 0.290 5.030 4.740 0.000 0.000 0.282 24 N C -1.099 174.045 175.510 -0.610 0.000 1.037 24 N CA -0.250 52.441 53.050 -0.598 0.000 0.942 24 N CB 1.656 39.619 38.487 -0.874 0.000 1.136 24 N HN 0.585 nan 8.380 nan 0.000 0.481 25 c N 4.757 123.190 118.600 -0.279 0.000 2.294 25 c HA 0.364 4.934 4.570 0.000 0.000 0.319 25 c C -0.811 173.337 174.090 0.097 0.000 1.164 25 c CA -0.792 55.472 56.329 -0.108 0.000 1.497 25 c CB -1.623 40.832 42.510 -0.093 0.000 2.061 25 c HN 0.619 nan 8.230 nan 0.000 0.438 26 Y N 5.661 125.999 120.300 0.064 0.000 2.367 26 Y HA 0.609 5.159 4.550 0.000 0.000 0.342 26 Y C -0.291 175.717 175.900 0.181 0.000 0.979 26 Y CA -0.350 57.859 58.100 0.183 0.000 1.161 26 Y CB 1.070 39.722 38.460 0.321 0.000 1.155 26 Y HN 0.534 nan 8.280 nan 0.000 0.503 27 V N 6.268 126.172 119.914 -0.016 0.000 2.459 27 V HA 0.650 4.770 4.120 0.000 0.000 0.295 27 V C -0.101 176.012 176.094 0.032 0.000 1.029 27 V CA -0.465 61.830 62.300 -0.009 0.000 0.874 27 V CB 1.473 33.275 31.823 -0.036 0.000 0.985 27 V HN 0.874 nan 8.190 nan 0.000 0.438 28 T N 0.679 115.283 114.554 0.082 0.000 2.838 28 T HA 0.526 4.877 4.350 0.000 0.000 0.292 28 T C -0.507 174.304 174.700 0.186 0.000 1.113 28 T CA -0.652 61.486 62.100 0.063 0.000 1.008 28 T CB 1.911 70.685 68.868 -0.157 0.000 1.259 28 T HN 0.504 nan 8.240 nan 0.000 0.520 29 Q N -0.603 119.223 119.800 0.044 0.000 2.494 29 Q HA -0.151 4.189 4.340 0.000 0.000 0.272 29 Q C -0.430 175.646 176.000 0.127 0.000 1.145 29 Q CA 0.822 56.659 55.803 0.057 0.000 0.943 29 Q CB -2.834 25.947 28.738 0.072 0.000 1.338 29 Q HN 0.821 nan 8.270 nan 0.000 0.492 30 F N -1.412 118.595 119.950 0.095 0.000 2.509 30 F HA 0.852 5.379 4.527 0.000 0.000 0.334 30 F C 0.136 176.111 175.800 0.291 0.000 1.060 30 F CA -1.420 56.597 58.000 0.029 0.000 0.997 30 F CB 1.281 40.077 39.000 -0.340 0.000 1.271 30 F HN 0.057 nan 8.300 nan 0.000 0.488 31 H N -0.346 118.969 119.070 0.408 0.000 3.153 31 H HA 0.385 4.941 4.556 0.000 0.000 0.323 31 H C -3.155 172.444 175.328 0.451 0.000 1.096 31 H CA -1.417 54.871 56.048 0.401 0.000 1.385 31 H CB 2.309 32.233 29.762 0.271 0.000 2.027 31 H HN 0.440 nan 8.280 nan 0.000 0.499 32 P HA 0.171 nan 4.420 nan 0.000 0.279 32 P C -2.200 175.076 177.300 -0.040 0.000 1.252 32 P CA -1.672 61.276 63.100 -0.253 0.000 0.811 32 P CB 0.815 32.417 31.700 -0.163 0.000 1.035 33 P HA -0.156 nan 4.420 nan 0.000 0.223 33 P C 0.279 177.549 177.300 -0.050 0.000 1.144 33 P CA 1.135 63.925 63.100 -0.516 0.000 0.783 33 P CB -0.425 30.499 31.700 -1.294 0.000 0.771 34 H N 0.374 119.389 119.070 -0.091 0.000 3.046 34 H HA 0.360 4.916 4.556 0.000 0.000 0.303 34 H C -0.188 175.151 175.328 0.019 0.000 1.002 34 H CA 0.472 56.491 56.048 -0.049 0.000 1.460 34 H CB -0.356 29.362 29.762 -0.074 0.000 1.493 34 H HN -0.019 nan 8.280 nan 0.000 0.559 35 I N 3.783 124.056 120.570 -0.495 0.000 3.004 35 I HA 0.285 4.455 4.170 0.000 0.000 0.305 35 I C -1.313 174.548 176.117 -0.427 0.000 1.312 35 I CA -0.718 60.352 61.300 -0.383 0.000 0.992 35 I CB 2.105 39.821 38.000 -0.473 0.000 1.282 35 I HN 0.698 nan 8.210 nan 0.000 0.449 36 E N 5.806 125.834 120.200 -0.286 0.000 2.244 36 E HA 0.545 4.895 4.350 0.000 0.000 0.260 36 E C -1.477 175.026 176.600 -0.162 0.000 0.884 36 E CA -0.362 55.915 56.400 -0.205 0.000 0.777 36 E CB 2.435 32.047 29.700 -0.146 0.000 1.197 36 E HN 0.325 nan 8.360 nan 0.000 0.416 37 I N 2.970 123.453 120.570 -0.144 0.000 2.418 37 I HA 0.248 4.418 4.170 0.000 0.000 0.287 37 I C -0.391 175.666 176.117 -0.099 0.000 1.008 37 I CA -0.545 60.681 61.300 -0.124 0.000 1.104 37 I CB 1.520 39.446 38.000 -0.123 0.000 1.264 37 I HN 0.343 nan 8.210 nan 0.000 0.438 38 Q N 6.381 126.126 119.800 -0.091 0.000 2.348 38 Q HA 0.712 5.052 4.340 0.000 0.000 0.271 38 Q C -1.123 174.826 176.000 -0.085 0.000 1.067 38 Q CA -0.854 54.901 55.803 -0.080 0.000 0.839 38 Q CB 3.161 31.858 28.738 -0.068 0.000 1.354 38 Q HN 0.529 nan 8.270 nan 0.000 0.447 39 M N 2.611 122.164 119.600 -0.078 0.000 2.383 39 M HA 0.513 4.993 4.480 0.000 0.000 0.325 39 M C -1.256 175.016 176.300 -0.046 0.000 1.092 39 M CA -0.607 54.647 55.300 -0.076 0.000 0.961 39 M CB 1.437 33.981 32.600 -0.094 0.000 1.672 39 M HN 0.397 nan 8.290 nan 0.000 0.438 40 L N 2.637 123.836 121.223 -0.041 0.000 2.362 40 L HA 0.596 4.936 4.340 0.000 0.000 0.275 40 L C -0.433 176.421 176.870 -0.027 0.000 0.998 40 L CA -0.709 54.108 54.840 -0.038 0.000 0.820 40 L CB 1.863 43.878 42.059 -0.074 0.000 1.270 40 L HN 0.624 nan 8.230 nan 0.000 0.415 41 K N 3.526 123.890 120.400 -0.061 0.000 2.293 41 K HA 0.293 4.613 4.320 0.000 0.000 0.267 41 K C -0.351 176.153 176.600 -0.160 0.000 1.010 41 K CA -0.440 55.704 56.287 -0.238 0.000 0.875 41 K CB 0.564 32.961 32.500 -0.171 0.000 1.106 41 K HN 0.679 nan 8.250 nan 0.000 0.450 42 N N 3.400 122.003 118.700 -0.161 0.000 2.725 42 N HA -0.209 4.531 4.740 0.000 0.000 0.251 42 N C 0.500 176.006 175.510 -0.006 0.000 1.031 42 N CA 1.351 54.370 53.050 -0.052 0.000 0.720 42 N CB -1.385 37.069 38.487 -0.056 0.000 0.930 42 N HN 1.105 nan 8.380 nan 0.000 0.543 43 G N -1.538 107.267 108.800 0.009 0.000 2.184 43 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 43 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 43 G C 0.102 174.997 174.900 -0.008 0.000 0.975 43 G CA 1.166 46.275 45.100 0.015 0.000 0.642 43 G HN 0.563 nan 8.290 nan 0.000 0.536 44 K N 0.302 120.690 120.400 -0.019 0.000 2.208 44 K HA 0.567 4.887 4.320 0.000 0.000 0.247 44 K C 0.634 177.221 176.600 -0.022 0.000 0.953 44 K CA -0.899 55.377 56.287 -0.018 0.000 0.837 44 K CB 1.455 33.947 32.500 -0.013 0.000 1.131 44 K HN 0.126 nan 8.250 nan 0.000 0.431 45 K N 1.188 121.575 120.400 -0.021 0.000 2.286 45 K HA 0.139 4.459 4.320 0.000 0.000 0.256 45 K C -0.123 176.469 176.600 -0.012 0.000 0.999 45 K CA 0.266 56.539 56.287 -0.023 0.000 0.908 45 K CB 0.334 32.819 32.500 -0.025 0.000 0.981 45 K HN 0.402 nan 8.250 nan 0.000 0.500 46 I N 2.713 123.275 120.570 -0.013 0.000 2.362 46 I HA 0.115 4.285 4.170 0.000 0.000 0.289 46 I C -1.533 174.577 176.117 -0.013 0.000 0.994 46 I CA -2.089 59.210 61.300 -0.001 0.000 1.158 46 I CB 1.590 39.596 38.000 0.010 0.000 1.315 46 I HN 0.455 nan 8.210 nan 0.000 0.451 47 P HA -0.195 nan 4.420 nan 0.000 0.216 47 P C 0.072 177.360 177.300 -0.021 0.000 1.157 47 P CA 1.389 64.483 63.100 -0.010 0.000 0.880 47 P CB 0.147 31.847 31.700 -0.001 0.000 0.791 48 K N -0.019 120.367 120.400 -0.023 0.000 2.425 48 K HA 0.429 4.749 4.320 0.000 0.000 0.259 48 K C -1.632 174.926 176.600 -0.069 0.000 0.978 48 K CA -0.506 55.757 56.287 -0.040 0.000 0.883 48 K CB 0.889 33.372 32.500 -0.028 0.000 1.110 48 K HN -0.293 nan 8.250 nan 0.000 0.436 49 V N 3.866 123.722 119.914 -0.096 0.000 2.483 49 V HA 0.276 4.396 4.120 0.000 0.000 0.297 49 V C -0.584 175.387 176.094 -0.205 0.000 1.027 49 V CA -0.861 61.348 62.300 -0.152 0.000 0.855 49 V CB 1.538 33.286 31.823 -0.126 0.000 0.995 49 V HN 0.809 nan 8.190 nan 0.000 0.424 50 E N 4.755 124.732 120.200 -0.372 0.000 2.227 50 E HA 0.487 4.837 4.350 0.000 0.000 0.282 50 E C -0.780 175.580 176.600 -0.399 0.000 1.015 50 E CA -0.585 55.557 56.400 -0.430 0.000 0.823 50 E CB 0.900 30.245 29.700 -0.593 0.000 1.081 50 E HN 0.487 nan 8.360 nan 0.000 0.396 51 M N 2.428 121.937 119.600 -0.152 0.000 2.472 51 M HA 0.248 4.728 4.480 0.000 0.000 0.331 51 M C 0.001 176.335 176.300 0.057 0.000 1.170 51 M CA -0.693 54.587 55.300 -0.034 0.000 1.009 51 M CB 1.557 34.141 32.600 -0.027 0.000 1.672 51 M HN 0.583 nan 8.290 nan 0.000 0.453 52 S N 0.753 116.525 115.700 0.120 0.000 2.652 52 S HA 0.385 4.855 4.470 0.000 0.000 0.270 52 S C -0.228 174.418 174.600 0.076 0.000 1.243 52 S CA -0.882 57.390 58.200 0.120 0.000 0.999 52 S CB 0.997 64.293 63.200 0.159 0.000 0.973 52 S HN 0.604 nan 8.310 nan 0.000 0.544 53 D N 0.766 121.199 120.400 0.056 0.000 2.378 53 D HA 0.074 4.715 4.640 0.000 0.000 0.238 53 D C 0.009 176.316 176.300 0.012 0.000 1.180 53 D CA 0.380 54.398 54.000 0.029 0.000 0.895 53 D CB 0.353 41.163 40.800 0.017 0.000 1.192 53 D HN 0.559 nan 8.370 nan 0.000 0.438 54 M N 0.591 120.191 119.600 -0.001 0.000 2.288 54 M HA 0.196 4.676 4.480 0.000 0.000 0.334 54 M C -0.284 175.934 176.300 -0.137 0.000 1.150 54 M CA 0.217 55.497 55.300 -0.034 0.000 1.118 54 M CB 0.923 33.559 32.600 0.062 0.000 1.501 54 M HN 0.254 nan 8.290 nan 0.000 0.462 55 S N 1.412 116.869 115.700 -0.405 0.000 2.819 55 S HA 0.820 5.290 4.470 0.000 0.000 0.299 55 S C -1.537 172.769 174.600 -0.490 0.000 1.192 55 S CA -0.652 57.213 58.200 -0.558 0.000 0.847 55 S CB 1.570 64.344 63.200 -0.709 0.000 1.224 55 S HN 0.645 nan 8.310 nan 0.000 0.537 56 F N -0.771 118.997 119.950 -0.304 0.000 2.643 56 F HA 0.848 5.375 4.527 0.000 0.000 0.314 56 F C -0.074 175.766 175.800 0.068 0.000 1.096 56 F CA -0.976 56.910 58.000 -0.191 0.000 0.953 56 F CB 0.572 39.272 39.000 -0.499 0.000 1.345 56 F HN 0.396 nan 8.300 nan 0.000 0.468 57 S N 0.159 116.032 115.700 0.287 0.000 2.652 57 S HA 0.264 4.734 4.470 0.000 0.000 0.267 57 S C 0.931 175.513 174.600 -0.031 0.000 1.201 57 S CA -0.800 57.465 58.200 0.108 0.000 0.996 57 S CB 0.914 64.145 63.200 0.053 0.000 1.054 57 S HN 0.706 nan 8.310 nan 0.000 0.561 58 K N 0.637 120.965 120.400 -0.121 0.000 2.280 58 K HA -0.122 4.198 4.320 0.000 0.000 0.202 58 K C 0.603 177.012 176.600 -0.320 0.000 1.047 58 K CA 1.406 57.543 56.287 -0.249 0.000 0.942 58 K CB -0.227 32.175 32.500 -0.163 0.000 0.739 58 K HN 0.600 nan 8.250 nan 0.000 0.457 59 D N -2.201 118.110 120.400 -0.149 0.000 2.325 59 D HA -0.068 4.572 4.640 0.000 0.000 0.225 59 D C -0.239 176.106 176.300 0.075 0.000 1.096 59 D CA -0.216 53.760 54.000 -0.040 0.000 0.844 59 D CB -0.356 40.450 40.800 0.011 0.000 0.925 59 D HN 0.294 nan 8.370 nan 0.000 0.513 60 W N 0.103 121.367 121.300 -0.059 0.000 2.062 60 W HA -0.293 4.367 4.660 0.000 0.000 0.257 60 W C -0.023 176.235 176.519 -0.436 0.000 1.024 60 W CA 0.652 57.827 57.345 -0.282 0.000 0.471 60 W CB -2.193 27.083 29.460 -0.306 0.000 2.039 60 W HN 0.139 nan 8.180 nan 0.000 1.321 61 S N 0.507 116.180 115.700 -0.044 0.000 2.562 61 S HA 0.654 5.124 4.470 0.000 0.000 0.275 61 S C -0.387 174.113 174.600 -0.167 0.000 1.281 61 S CA -0.847 57.288 58.200 -0.109 0.000 1.045 61 S CB 0.888 64.088 63.200 -0.000 0.000 0.962 61 S HN 0.046 nan 8.310 nan 0.000 0.503 62 F N 2.090 121.902 119.950 -0.230 0.000 2.429 62 F HA 0.467 4.994 4.527 0.000 0.000 0.348 62 F C 0.338 175.840 175.800 -0.498 0.000 1.109 62 F CA -0.453 57.294 58.000 -0.421 0.000 1.232 62 F CB 0.492 39.036 39.000 -0.760 0.000 1.157 62 F HN 0.738 nan 8.300 nan 0.000 0.564 63 Y N 1.411 121.686 120.300 -0.042 0.000 2.581 63 Y HA 0.858 5.408 4.550 0.000 0.000 0.345 63 Y C -1.446 174.563 175.900 0.183 0.000 1.036 63 Y CA -1.842 56.259 58.100 0.002 0.000 1.042 63 Y CB 1.463 39.877 38.460 -0.078 0.000 1.289 63 Y HN 0.597 nan 8.280 nan 0.000 0.471 64 I N 2.364 123.144 120.570 0.350 0.000 3.004 64 I HA 0.529 4.700 4.170 0.000 0.000 0.305 64 I C -2.204 174.136 176.117 0.372 0.000 1.312 64 I CA -1.293 60.185 61.300 0.295 0.000 0.992 64 I CB 2.485 40.620 38.000 0.226 0.000 1.282 64 I HN 0.790 nan 8.210 nan 0.000 0.449 65 L N 5.912 127.329 121.223 0.324 0.000 2.343 65 L HA 0.814 5.154 4.340 0.000 0.000 0.278 65 L C -0.761 176.235 176.870 0.211 0.000 0.996 65 L CA -0.070 54.960 54.840 0.316 0.000 0.831 65 L CB 1.382 43.628 42.059 0.312 0.000 1.232 65 L HN 0.607 nan 8.230 nan 0.000 0.413 66 A N 3.779 126.680 122.820 0.135 0.000 2.304 66 A HA 0.760 5.080 4.320 0.000 0.000 0.323 66 A C -1.151 176.455 177.584 0.036 0.000 1.195 66 A CA -0.316 51.741 52.037 0.032 0.000 0.826 66 A CB 0.232 19.210 19.000 -0.037 0.000 1.184 66 A HN 0.951 nan 8.150 nan 0.000 0.496 67 H N -1.017 117.992 119.070 -0.102 0.000 2.895 67 H HA 0.860 5.416 4.556 0.000 0.000 0.373 67 H C -0.649 174.598 175.328 -0.135 0.000 1.174 67 H CA -0.464 55.491 56.048 -0.155 0.000 1.144 67 H CB 1.918 31.595 29.762 -0.141 0.000 1.793 67 H HN 0.521 nan 8.280 nan 0.000 0.551 68 T N 0.506 114.986 114.554 -0.123 0.000 2.916 68 T HA 0.238 4.588 4.350 0.000 0.000 0.305 68 T C -1.143 173.533 174.700 -0.040 0.000 1.119 68 T CA -0.822 61.208 62.100 -0.117 0.000 1.008 68 T CB 1.736 70.523 68.868 -0.135 0.000 1.129 68 T HN 0.756 nan 8.240 nan 0.000 0.480 69 E N 2.676 122.894 120.200 0.031 0.000 2.223 69 E HA 0.525 4.875 4.350 0.000 0.000 0.282 69 E C -0.944 175.760 176.600 0.174 0.000 1.046 69 E CA -0.468 55.993 56.400 0.102 0.000 0.857 69 E CB 0.334 30.074 29.700 0.068 0.000 1.055 69 E HN 0.433 nan 8.360 nan 0.000 0.409 70 F N 0.967 120.831 119.950 -0.143 0.000 2.645 70 F HA 0.532 5.060 4.527 0.000 0.000 0.310 70 F C -1.196 174.528 175.800 -0.127 0.000 1.102 70 F CA -1.326 56.573 58.000 -0.168 0.000 0.952 70 F CB 1.176 39.881 39.000 -0.492 0.000 1.326 70 F HN 0.156 nan 8.300 nan 0.000 0.456 71 T N 1.536 115.903 114.554 -0.313 0.000 2.791 71 T HA 0.731 5.081 4.350 0.000 0.000 0.288 71 T C -3.036 171.509 174.700 -0.259 0.000 0.999 71 T CA -2.022 59.833 62.100 -0.407 0.000 0.952 71 T CB 1.302 70.085 68.868 -0.142 0.000 0.938 71 T HN 0.516 nan 8.240 nan 0.000 0.444 72 P HA 0.524 nan 4.420 nan 0.000 0.274 72 P C -0.283 177.116 177.300 0.165 0.000 1.246 72 P CA -0.235 62.922 63.100 0.095 0.000 0.795 72 P CB 0.722 32.531 31.700 0.182 0.000 1.006 73 T N -1.211 113.500 114.554 0.261 0.000 2.696 73 T HA 0.244 4.594 4.350 0.000 0.000 0.291 73 T C 0.724 175.515 174.700 0.152 0.000 1.095 73 T CA -0.622 61.576 62.100 0.163 0.000 1.026 73 T CB 1.237 70.188 68.868 0.138 0.000 1.390 73 T HN 0.281 nan 8.240 nan 0.000 0.513 74 E N 0.396 120.653 120.200 0.095 0.000 2.285 74 E HA -0.042 4.308 4.350 0.000 0.000 0.194 74 E C 1.733 178.373 176.600 0.066 0.000 0.997 74 E CA 1.406 57.846 56.400 0.068 0.000 0.845 74 E CB 0.040 29.765 29.700 0.041 0.000 0.782 74 E HN 0.756 nan 8.360 nan 0.000 0.491 75 T N -1.873 112.726 114.554 0.074 0.000 3.018 75 T HA 0.036 4.386 4.350 0.000 0.000 0.246 75 T C 0.747 175.486 174.700 0.066 0.000 1.026 75 T CA -0.323 61.810 62.100 0.055 0.000 1.081 75 T CB 0.134 69.024 68.868 0.038 0.000 0.970 75 T HN -0.203 nan 8.240 nan 0.000 0.475 76 D N 3.614 124.073 120.400 0.098 0.000 2.389 76 D HA 0.291 4.931 4.640 0.000 0.000 0.247 76 D C 0.397 176.749 176.300 0.086 0.000 1.128 76 D CA 0.461 54.496 54.000 0.058 0.000 0.884 76 D CB 1.481 42.328 40.800 0.079 0.000 1.194 76 D HN 0.548 nan 8.370 nan 0.000 0.441 77 T N -0.160 114.373 114.554 -0.035 0.000 2.929 77 T HA 0.626 4.976 4.350 0.000 0.000 0.284 77 T C -0.647 173.975 174.700 -0.129 0.000 1.014 77 T CA -0.683 61.471 62.100 0.091 0.000 1.051 77 T CB 0.899 69.877 68.868 0.184 0.000 1.028 77 T HN 0.241 nan 8.240 nan 0.000 0.485 78 Y N 0.135 120.634 120.300 0.333 0.000 2.396 78 Y HA 0.645 5.195 4.550 0.000 0.000 0.332 78 Y C 0.072 176.038 175.900 0.109 0.000 1.034 78 Y CA -0.930 57.270 58.100 0.167 0.000 1.057 78 Y CB 2.222 40.732 38.460 0.083 0.000 1.220 78 Y HN 1.195 nan 8.280 nan 0.000 0.440 79 A N 1.293 124.132 122.820 0.031 0.000 2.527 79 A HA 0.764 5.084 4.320 0.000 0.000 0.293 79 A C -1.704 175.791 177.584 -0.149 0.000 1.117 79 A CA -0.757 51.160 52.037 -0.199 0.000 0.723 79 A CB 1.448 19.980 19.000 -0.779 0.000 1.313 79 A HN 0.802 nan 8.150 nan 0.000 0.411 80 c N 1.006 119.518 118.600 -0.148 0.000 2.319 80 c HA 0.772 5.342 4.570 0.000 0.000 0.323 80 c C 0.003 174.021 174.090 -0.119 0.000 1.277 80 c CA -0.475 55.785 56.329 -0.114 0.000 1.517 80 c CB -0.134 42.330 42.510 -0.078 0.000 2.206 80 c HN 0.827 nan 8.230 nan 0.000 0.486 81 R N 5.055 125.487 120.500 -0.113 0.000 2.310 81 R HA 0.706 5.046 4.340 0.000 0.000 0.324 81 R C -1.580 174.666 176.300 -0.090 0.000 0.955 81 R CA -0.303 55.737 56.100 -0.100 0.000 0.830 81 R CB 1.243 31.485 30.300 -0.096 0.000 1.154 81 R HN 0.638 nan 8.270 nan 0.000 0.458 82 V N 5.278 125.142 119.914 -0.084 0.000 2.417 82 V HA 0.363 4.483 4.120 0.000 0.000 0.291 82 V C -0.402 175.651 176.094 -0.067 0.000 1.024 82 V CA -0.743 61.497 62.300 -0.100 0.000 0.861 82 V CB 1.816 33.561 31.823 -0.131 0.000 0.985 82 V HN 0.719 nan 8.190 nan 0.000 0.436 83 K N 4.373 124.733 120.400 -0.068 0.000 2.182 83 K HA 0.644 4.964 4.320 0.000 0.000 0.262 83 K C -0.840 175.772 176.600 0.019 0.000 0.957 83 K CA -0.697 55.576 56.287 -0.024 0.000 0.842 83 K CB 1.590 34.073 32.500 -0.028 0.000 1.099 83 K HN 0.798 nan 8.250 nan 0.000 0.438 84 H N 0.427 119.455 119.070 -0.069 0.000 3.094 84 H HA 0.156 4.712 4.556 0.000 0.000 0.346 84 H C -0.115 175.215 175.328 0.003 0.000 1.238 84 H CA -0.084 55.931 56.048 -0.054 0.000 1.209 84 H CB 2.021 31.717 29.762 -0.110 0.000 1.911 84 H HN 0.649 nan 8.280 nan 0.000 0.540 85 A N 2.286 124.709 122.820 -0.662 0.000 2.024 85 A HA -0.183 4.137 4.320 0.000 0.000 0.220 85 A C 2.007 179.494 177.584 -0.161 0.000 1.164 85 A CA 2.234 54.059 52.037 -0.354 0.000 0.643 85 A CB -0.634 18.155 19.000 -0.351 0.000 0.806 85 A HN 0.661 nan 8.150 nan 0.000 0.451 86 S N -1.935 113.732 115.700 -0.056 0.000 2.527 86 S HA 0.304 4.774 4.470 0.000 0.000 0.222 86 S C 0.565 175.230 174.600 0.108 0.000 0.985 86 S CA 0.116 58.389 58.200 0.122 0.000 0.921 86 S CB -0.270 63.101 63.200 0.286 0.000 0.772 86 S HN 0.422 nan 8.310 nan 0.000 0.529 87 M N 0.986 120.643 119.600 0.095 0.000 2.294 87 M HA 0.605 5.085 4.480 0.000 0.000 0.335 87 M C 1.009 177.328 176.300 0.032 0.000 1.079 87 M CA -0.361 54.978 55.300 0.065 0.000 0.982 87 M CB 1.970 34.613 32.600 0.072 0.000 1.651 87 M HN 0.157 nan 8.290 nan 0.000 0.437 88 A N 2.202 125.037 122.820 0.026 0.000 1.898 88 A HA 0.021 4.341 4.320 0.000 0.000 0.216 88 A C 0.519 178.111 177.584 0.013 0.000 1.181 88 A CA 1.232 53.278 52.037 0.015 0.000 0.620 88 A CB -0.004 19.005 19.000 0.015 0.000 0.819 88 A HN 0.702 nan 8.150 nan 0.000 0.442 89 E N 0.180 120.390 120.200 0.017 0.000 2.207 89 E HA 0.430 4.780 4.350 0.000 0.000 0.270 89 E C -2.821 173.788 176.600 0.015 0.000 0.927 89 E CA -2.827 53.581 56.400 0.014 0.000 0.799 89 E CB 0.387 30.097 29.700 0.016 0.000 1.172 89 E HN 0.166 nan 8.360 nan 0.000 0.404 90 P HA 0.048 nan 4.420 nan 0.000 0.267 90 P C -0.218 177.082 177.300 -0.000 0.000 1.205 90 P CA 0.034 63.133 63.100 -0.001 0.000 0.765 90 P CB 0.909 32.601 31.700 -0.013 0.000 0.828 91 K N 1.825 122.222 120.400 -0.003 0.000 2.185 91 K HA 0.350 4.670 4.320 0.000 0.000 0.271 91 K C -0.485 176.101 176.600 -0.024 0.000 1.013 91 K CA -0.165 56.122 56.287 -0.000 0.000 0.943 91 K CB 0.572 33.076 32.500 0.007 0.000 0.998 91 K HN 0.409 nan 8.250 nan 0.000 0.468 92 T N 2.024 116.566 114.554 -0.019 0.000 2.879 92 T HA 0.323 4.673 4.350 0.000 0.000 0.290 92 T C -1.005 173.667 174.700 -0.046 0.000 0.993 92 T CA -0.707 61.346 62.100 -0.079 0.000 0.975 92 T CB 1.512 70.307 68.868 -0.122 0.000 0.981 92 T HN 0.223 nan 8.240 nan 0.000 0.439 93 V N 3.942 123.813 119.914 -0.073 0.000 2.407 93 V HA 0.385 4.505 4.120 0.000 0.000 0.291 93 V C -0.919 175.180 176.094 0.007 0.000 1.018 93 V CA -1.039 61.278 62.300 0.028 0.000 0.842 93 V CB 0.557 32.419 31.823 0.064 0.000 0.996 93 V HN 0.813 nan 8.190 nan 0.000 0.426 94 Y N 2.364 122.726 120.300 0.104 0.000 2.336 94 Y HA 0.256 4.806 4.550 0.000 0.000 0.331 94 Y C 0.236 176.267 175.900 0.220 0.000 1.211 94 Y CA 0.058 58.247 58.100 0.148 0.000 1.346 94 Y CB 0.731 39.257 38.460 0.110 0.000 1.271 94 Y HN 0.747 nan 8.280 nan 0.000 0.538 95 W N 4.596 126.030 121.300 0.225 0.000 2.253 95 W HA 0.194 4.854 4.660 0.000 0.000 0.322 95 W C -0.669 175.957 176.519 0.178 0.000 1.342 95 W CA -0.645 56.798 57.345 0.163 0.000 1.218 95 W CB 0.435 29.971 29.460 0.127 0.000 1.205 95 W HN 0.393 nan 8.180 nan 0.000 0.551 96 D N 5.811 126.047 120.400 -0.274 0.000 2.405 96 D HA 0.111 4.751 4.640 0.000 0.000 0.264 96 D C 1.352 177.362 176.300 -0.483 0.000 1.240 96 D CA -0.394 53.399 54.000 -0.346 0.000 0.893 96 D CB 0.601 41.351 40.800 -0.083 0.000 1.198 96 D HN 0.640 nan 8.370 nan 0.000 0.514 97 R N 1.240 121.196 120.500 -0.907 0.000 2.154 97 R HA -0.163 4.177 4.340 0.000 0.000 0.248 97 R C 0.498 176.688 176.300 -0.183 0.000 1.155 97 R CA 1.367 57.142 56.100 -0.543 0.000 0.979 97 R CB -0.246 29.690 30.300 -0.607 0.000 0.869 97 R HN 0.117 nan 8.270 nan 0.000 0.452 98 D N 0.294 120.587 120.400 -0.178 0.000 2.264 98 D HA -0.020 4.620 4.640 0.000 0.000 0.208 98 D C 0.828 177.103 176.300 -0.041 0.000 0.966 98 D CA 0.888 54.837 54.000 -0.084 0.000 0.864 98 D CB 0.097 40.849 40.800 -0.080 0.000 0.933 98 D HN 0.147 nan 8.370 nan 0.000 0.499 99 M N 0.000 119.578 119.600 -0.037 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.304 55.300 0.006 0.000 0.988 99 M CB 0.000 32.617 32.600 0.028 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411