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 1vad_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 0.000 176.171 176.117 0.090 0.000 1.063 1 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 1 I CB 0.000 37.863 38.000 -0.229 0.000 1.214 2 Q N 5.388 125.259 119.800 0.118 0.000 2.357 2 Q HA 0.549 4.889 4.340 -0.000 0.000 0.266 2 Q C -1.410 174.717 176.000 0.211 0.000 1.021 2 Q CA -0.595 55.327 55.803 0.198 0.000 0.784 2 Q CB 1.683 30.504 28.738 0.137 0.000 1.243 2 Q HN 0.530 nan 8.270 nan 0.000 0.465 3 K N 2.347 122.928 120.400 0.302 0.000 2.397 3 K HA 0.393 4.713 4.320 -0.000 0.000 0.253 3 K C -1.010 175.725 176.600 0.226 0.000 0.932 3 K CA -0.725 55.700 56.287 0.230 0.000 0.795 3 K CB 2.187 34.814 32.500 0.211 0.000 1.159 3 K HN 0.451 nan 8.250 nan 0.000 0.424 4 T N 5.083 119.726 114.554 0.149 0.000 2.814 4 T HA 0.163 4.513 4.350 -0.000 0.000 0.297 4 T C -2.187 172.528 174.700 0.024 0.000 0.956 4 T CA -1.108 61.047 62.100 0.093 0.000 1.123 4 T CB 0.465 69.382 68.868 0.082 0.000 0.902 4 T HN 0.356 nan 8.240 nan 0.000 0.528 5 P HA 0.115 nan 4.420 nan 0.000 0.271 5 P C -0.817 176.437 177.300 -0.077 0.000 1.216 5 P CA -0.558 62.483 63.100 -0.097 0.000 0.776 5 P CB 0.699 32.190 31.700 -0.349 0.000 0.881 6 Q N 2.474 122.226 119.800 -0.079 0.000 2.278 6 Q HA 0.481 4.821 4.340 -0.000 0.000 0.257 6 Q C -0.028 175.928 176.000 -0.073 0.000 0.928 6 Q CA -0.384 55.382 55.803 -0.063 0.000 0.932 6 Q CB 1.354 30.050 28.738 -0.069 0.000 1.221 6 Q HN 0.484 nan 8.270 nan 0.000 0.434 7 I N 2.463 123.016 120.570 -0.029 0.000 2.382 7 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 7 I C -0.134 176.028 176.117 0.074 0.000 1.002 7 I CA -0.535 60.763 61.300 -0.004 0.000 1.135 7 I CB 1.255 39.240 38.000 -0.026 0.000 1.288 7 I HN 0.280 nan 8.210 nan 0.000 0.448 8 Q N 5.585 125.477 119.800 0.154 0.000 2.331 8 Q HA 0.619 4.959 4.340 -0.000 0.000 0.267 8 Q C -1.163 175.030 176.000 0.323 0.000 1.006 8 Q CA -0.787 55.178 55.803 0.271 0.000 0.818 8 Q CB 3.218 32.166 28.738 0.350 0.000 1.276 8 Q HN 0.423 nan 8.270 nan 0.000 0.450 9 V N 3.777 123.866 119.914 0.292 0.000 2.417 9 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 9 V C -0.974 175.314 176.094 0.323 0.000 1.024 9 V CA -0.736 61.656 62.300 0.153 0.000 0.861 9 V CB 0.248 32.150 31.823 0.133 0.000 0.985 9 V HN 0.746 nan 8.190 nan 0.000 0.436 10 Y N 1.502 121.805 120.300 0.005 0.000 2.641 10 Y HA 0.754 5.304 4.550 -0.000 0.000 0.333 10 Y C -0.317 175.485 175.900 -0.162 0.000 1.174 10 Y CA -1.200 56.926 58.100 0.044 0.000 1.057 10 Y CB 0.905 39.416 38.460 0.085 0.000 1.322 10 Y HN 0.576 nan 8.280 nan 0.000 0.457 11 S N 0.716 116.447 115.700 0.051 0.000 2.690 11 S HA 0.520 4.990 4.470 -0.000 0.000 0.291 11 S C 0.726 175.372 174.600 0.075 0.000 1.138 11 S CA -0.568 57.597 58.200 -0.058 0.000 1.013 11 S CB 2.188 65.414 63.200 0.043 0.000 1.053 11 S HN 0.950 nan 8.310 nan 0.000 0.539 12 R N 0.749 121.232 120.500 -0.029 0.000 2.075 12 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 12 R C 0.352 176.468 176.300 -0.307 0.000 1.126 12 R CA 1.557 57.544 56.100 -0.188 0.000 0.963 12 R CB -0.504 29.607 30.300 -0.315 0.000 0.858 12 R HN 0.835 nan 8.270 nan 0.000 0.435 13 H N -1.301 117.814 119.070 0.075 0.000 2.797 13 H HA 0.401 4.957 4.556 -0.000 0.000 0.362 13 H C -2.319 173.080 175.328 0.118 0.000 1.183 13 H CA -2.617 53.474 56.048 0.072 0.000 1.197 13 H CB 1.172 30.955 29.762 0.034 0.000 1.835 13 H HN -0.054 nan 8.280 nan 0.000 0.567 14 P HA 0.044 nan 4.420 nan 0.000 0.271 14 P C -2.281 175.145 177.300 0.210 0.000 1.220 14 P CA -0.886 62.338 63.100 0.206 0.000 0.768 14 P CB 0.008 31.790 31.700 0.138 0.000 0.848 15 P HA 0.081 nan 4.420 nan 0.000 0.269 15 P C -0.762 176.613 177.300 0.125 0.000 1.209 15 P CA 0.327 63.576 63.100 0.248 0.000 0.776 15 P CB 0.968 32.947 31.700 0.465 0.000 0.876 16 E N 1.602 121.840 120.200 0.065 0.000 2.343 16 E HA 0.181 4.530 4.350 -0.000 0.000 0.260 16 E C -0.651 175.955 176.600 0.010 0.000 0.908 16 E CA -0.813 55.604 56.400 0.028 0.000 0.814 16 E CB 0.829 30.529 29.700 -0.000 0.000 1.302 16 E HN 0.360 nan 8.360 nan 0.000 0.408 17 N N 1.578 120.296 118.700 0.029 0.000 2.301 17 N HA -0.057 4.683 4.740 -0.000 0.000 0.267 17 N C 1.078 176.587 175.510 -0.003 0.000 1.304 17 N CA 1.750 54.816 53.050 0.026 0.000 0.851 17 N CB 0.929 39.441 38.487 0.041 0.000 1.070 17 N HN 0.978 nan 8.380 nan 0.000 0.483 18 G N 1.596 110.383 108.800 -0.022 0.000 2.279 18 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.223 18 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.223 18 G C -0.041 174.823 174.900 -0.061 0.000 1.015 18 G CA -0.238 44.843 45.100 -0.031 0.000 0.621 18 G HN 0.483 nan 8.290 nan 0.000 0.506 19 K N 1.965 122.318 120.400 -0.079 0.000 2.276 19 K HA 0.452 4.772 4.320 -0.000 0.000 0.283 19 K C -2.472 174.033 176.600 -0.158 0.000 1.044 19 K CA -1.720 54.506 56.287 -0.102 0.000 0.944 19 K CB 1.368 33.809 32.500 -0.097 0.000 1.012 19 K HN 0.151 nan 8.250 nan 0.000 0.472 20 P HA 0.109 nan 4.420 nan 0.000 0.269 20 P C -0.220 176.977 177.300 -0.172 0.000 1.215 20 P CA 0.017 63.020 63.100 -0.161 0.000 0.780 20 P CB 0.606 32.254 31.700 -0.087 0.000 0.898 21 N N 0.640 119.217 118.700 -0.206 0.000 3.378 21 N HA 0.468 5.208 4.740 -0.000 0.000 0.294 21 N C -1.796 173.763 175.510 0.081 0.000 1.544 21 N CA -0.444 52.560 53.050 -0.077 0.000 0.872 21 N CB 1.008 39.334 38.487 -0.269 0.000 1.670 21 N HN 0.120 nan 8.380 nan 0.000 0.551 22 I N 1.505 122.176 120.570 0.170 0.000 2.498 22 I HA 0.391 4.560 4.170 -0.000 0.000 0.290 22 I C -0.894 175.222 176.117 -0.003 0.000 1.032 22 I CA -0.848 60.522 61.300 0.116 0.000 1.073 22 I CB 2.286 40.278 38.000 -0.013 0.000 1.251 22 I HN 0.321 nan 8.210 nan 0.000 0.426 23 L N 7.302 128.352 121.223 -0.289 0.000 2.307 23 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 23 L C -0.795 175.772 176.870 -0.505 0.000 1.023 23 L CA 0.001 54.395 54.840 -0.742 0.000 0.810 23 L CB 1.071 42.277 42.059 -1.421 0.000 1.231 23 L HN 0.506 nan 8.230 nan 0.000 0.423 24 N N 3.346 121.670 118.700 -0.627 0.000 2.272 24 N HA 0.447 5.187 4.740 -0.000 0.000 0.305 24 N C -1.628 173.544 175.510 -0.563 0.000 1.103 24 N CA -0.395 52.294 53.050 -0.602 0.000 0.791 24 N CB 2.155 40.068 38.487 -0.958 0.000 1.356 24 N HN 0.606 nan 8.380 nan 0.000 0.486 25 c N 3.075 121.510 118.600 -0.275 0.000 2.455 25 c HA 0.374 4.943 4.570 -0.000 0.000 0.321 25 c C -1.154 172.983 174.090 0.079 0.000 1.102 25 c CA -0.670 55.593 56.329 -0.109 0.000 1.413 25 c CB -1.278 41.175 42.510 -0.094 0.000 1.952 25 c HN 0.662 nan 8.230 nan 0.000 0.428 26 Y N 5.481 125.793 120.300 0.020 0.000 2.367 26 Y HA 0.600 5.150 4.550 -0.000 0.000 0.342 26 Y C -0.266 175.674 175.900 0.067 0.000 0.979 26 Y CA -0.473 57.695 58.100 0.114 0.000 1.161 26 Y CB 1.263 39.887 38.460 0.274 0.000 1.155 26 Y HN 0.529 nan 8.280 nan 0.000 0.503 27 V N 6.618 126.499 119.914 -0.054 0.000 2.347 27 V HA 0.463 4.583 4.120 -0.000 0.000 0.280 27 V C 0.010 175.971 176.094 -0.221 0.000 1.021 27 V CA -0.424 61.781 62.300 -0.158 0.000 0.847 27 V CB 1.069 32.768 31.823 -0.208 0.000 0.990 27 V HN 0.857 nan 8.190 nan 0.000 0.444 28 T N 1.211 115.562 114.554 -0.338 0.000 2.916 28 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 28 T C -0.388 174.112 174.700 -0.334 0.000 1.064 28 T CA -0.685 61.020 62.100 -0.657 0.000 1.011 28 T CB 1.740 69.857 68.868 -1.252 0.000 1.152 28 T HN 0.615 nan 8.240 nan 0.000 0.510 29 Q N 0.381 119.889 119.800 -0.486 0.000 2.459 29 Q HA -0.135 4.204 4.340 -0.000 0.000 0.322 29 Q C -0.957 175.106 176.000 0.104 0.000 1.427 29 Q CA 0.493 56.240 55.803 -0.093 0.000 0.861 29 Q CB -2.154 26.540 28.738 -0.073 0.000 1.137 29 Q HN 0.716 nan 8.270 nan 0.000 0.394 30 F N -2.626 117.334 119.950 0.017 0.000 2.603 30 F HA 0.911 5.438 4.527 0.000 0.000 0.317 30 F C -0.361 175.572 175.800 0.222 0.000 1.066 30 F CA -1.144 56.845 58.000 -0.018 0.000 0.941 30 F CB 1.816 40.612 39.000 -0.340 0.000 1.291 30 F HN 0.069 nan 8.300 nan 0.000 0.472 31 H N 1.247 120.518 119.070 0.335 0.000 3.140 31 H HA 0.322 4.877 4.556 -0.000 0.000 0.336 31 H C -3.102 172.479 175.328 0.422 0.000 1.142 31 H CA -1.309 54.942 56.048 0.337 0.000 1.308 31 H CB 3.269 33.182 29.762 0.251 0.000 1.970 31 H HN 0.517 nan 8.280 nan 0.000 0.521 32 P HA 0.101 nan 4.420 nan 0.000 0.274 32 P C -2.173 175.036 177.300 -0.151 0.000 1.260 32 P CA -1.054 62.109 63.100 0.104 0.000 0.793 32 P CB 0.868 32.635 31.700 0.111 0.000 1.048 33 P HA -0.107 nan 4.420 nan 0.000 0.226 33 P C 0.288 177.414 177.300 -0.290 0.000 1.153 33 P CA 1.142 63.691 63.100 -0.919 0.000 0.777 33 P CB -0.307 30.556 31.700 -1.395 0.000 0.794 34 H N 0.954 120.005 119.070 -0.031 0.000 3.046 34 H HA 0.308 4.864 4.556 -0.000 0.000 0.303 34 H C 0.528 175.909 175.328 0.090 0.000 1.002 34 H CA 0.411 56.461 56.048 0.004 0.000 1.460 34 H CB 0.519 30.262 29.762 -0.032 0.000 1.493 34 H HN 0.176 nan 8.280 nan 0.000 0.559 35 I N 1.729 122.374 120.570 0.124 0.000 2.828 35 I HA 0.130 4.300 4.170 -0.000 0.000 0.295 35 I C -1.277 174.825 176.117 -0.025 0.000 1.459 35 I CA -0.525 60.789 61.300 0.022 0.000 1.015 35 I CB 2.823 40.697 38.000 -0.210 0.000 1.345 35 I HN 0.549 nan 8.210 nan 0.000 0.449 36 E N 7.000 127.170 120.200 -0.049 0.000 2.199 36 E HA 0.602 4.951 4.350 -0.000 0.000 0.265 36 E C -1.728 174.826 176.600 -0.077 0.000 0.882 36 E CA -0.621 55.750 56.400 -0.048 0.000 0.759 36 E CB 1.665 31.344 29.700 -0.034 0.000 1.148 36 E HN 0.480 nan 8.360 nan 0.000 0.412 37 I N 3.766 124.291 120.570 -0.075 0.000 2.436 37 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 37 I C -0.542 175.533 176.117 -0.070 0.000 1.010 37 I CA -0.587 60.662 61.300 -0.085 0.000 1.098 37 I CB 1.910 39.856 38.000 -0.090 0.000 1.266 37 I HN 0.421 nan 8.210 nan 0.000 0.434 38 Q N 6.513 126.268 119.800 -0.074 0.000 2.347 38 Q HA 0.648 4.987 4.340 -0.000 0.000 0.271 38 Q C -1.215 174.737 176.000 -0.081 0.000 1.064 38 Q CA -0.802 54.960 55.803 -0.069 0.000 0.800 38 Q CB 3.422 32.123 28.738 -0.062 0.000 1.304 38 Q HN 0.542 nan 8.270 nan 0.000 0.438 39 M N 3.129 122.684 119.600 -0.076 0.000 2.336 39 M HA 0.529 5.009 4.480 -0.000 0.000 0.342 39 M C -1.086 175.179 176.300 -0.059 0.000 1.128 39 M CA -0.556 54.696 55.300 -0.080 0.000 1.016 39 M CB 1.176 33.721 32.600 -0.090 0.000 1.665 39 M HN 0.405 nan 8.290 nan 0.000 0.445 40 L N 2.762 123.947 121.223 -0.064 0.000 2.386 40 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 40 L C -0.467 176.342 176.870 -0.101 0.000 0.993 40 L CA -0.741 54.056 54.840 -0.072 0.000 0.819 40 L CB 2.131 44.130 42.059 -0.099 0.000 1.294 40 L HN 0.618 nan 8.230 nan 0.000 0.414 41 K N 3.255 123.571 120.400 -0.139 0.000 2.339 41 K HA 0.304 4.624 4.320 -0.000 0.000 0.264 41 K C -0.302 176.163 176.600 -0.225 0.000 0.986 41 K CA -0.435 55.641 56.287 -0.353 0.000 0.866 41 K CB 0.651 33.014 32.500 -0.228 0.000 1.103 41 K HN 0.656 nan 8.250 nan 0.000 0.441 42 N N 3.267 121.829 118.700 -0.231 0.000 2.721 42 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 42 N C 0.523 176.005 175.510 -0.045 0.000 1.072 42 N CA 1.472 54.463 53.050 -0.098 0.000 0.710 42 N CB -1.304 37.134 38.487 -0.081 0.000 0.993 42 N HN 1.107 nan 8.380 nan 0.000 0.547 43 G N -1.274 107.502 108.800 -0.039 0.000 2.179 43 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 43 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 43 G C 0.088 174.969 174.900 -0.032 0.000 0.977 43 G CA 0.996 46.084 45.100 -0.019 0.000 0.641 43 G HN 0.621 nan 8.290 nan 0.000 0.533 44 K N 0.484 120.857 120.400 -0.044 0.000 2.156 44 K HA 0.521 4.841 4.320 -0.000 0.000 0.254 44 K C 0.325 176.902 176.600 -0.038 0.000 0.950 44 K CA -0.868 55.398 56.287 -0.035 0.000 0.849 44 K CB 0.851 33.335 32.500 -0.027 0.000 1.100 44 K HN 0.069 nan 8.250 nan 0.000 0.434 45 K N 4.276 124.658 120.400 -0.030 0.000 2.416 45 K HA 0.104 4.424 4.320 -0.000 0.000 0.283 45 K C -0.474 176.115 176.600 -0.019 0.000 1.037 45 K CA -0.114 56.155 56.287 -0.030 0.000 0.995 45 K CB 0.333 32.816 32.500 -0.028 0.000 0.938 45 K HN 0.520 nan 8.250 nan 0.000 0.475 46 I N 7.874 128.434 120.570 -0.017 0.000 2.441 46 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 46 I C -1.615 174.494 176.117 -0.013 0.000 1.049 46 I CA -1.961 59.338 61.300 -0.001 0.000 1.381 46 I CB 1.242 39.249 38.000 0.012 0.000 1.409 46 I HN 0.602 nan 8.210 nan 0.000 0.523 47 P HA -0.107 nan 4.420 nan 0.000 0.212 47 P C 0.280 177.567 177.300 -0.022 0.000 1.179 47 P CA 0.729 63.821 63.100 -0.013 0.000 0.898 47 P CB 0.155 31.852 31.700 -0.004 0.000 0.775 48 K N 1.050 121.440 120.400 -0.016 0.000 2.121 48 K HA 0.208 4.528 4.320 -0.000 0.000 0.235 48 K C -1.149 175.418 176.600 -0.055 0.000 1.200 48 K CA -0.049 56.221 56.287 -0.028 0.000 1.115 48 K CB -0.733 31.760 32.500 -0.012 0.000 1.474 48 K HN -0.144 nan 8.250 nan 0.000 0.295 49 V N 3.697 123.564 119.914 -0.079 0.000 2.409 49 V HA 0.197 4.317 4.120 -0.000 0.000 0.291 49 V C -0.467 175.520 176.094 -0.177 0.000 1.020 49 V CA -0.833 61.391 62.300 -0.128 0.000 0.848 49 V CB 1.554 33.314 31.823 -0.104 0.000 0.990 49 V HN 0.595 nan 8.190 nan 0.000 0.430 50 E N 5.101 125.105 120.200 -0.327 0.000 2.197 50 E HA 0.493 4.843 4.350 -0.000 0.000 0.281 50 E C -0.668 175.693 176.600 -0.398 0.000 0.995 50 E CA -0.522 55.646 56.400 -0.387 0.000 0.808 50 E CB 1.285 30.681 29.700 -0.507 0.000 1.093 50 E HN 0.461 nan 8.360 nan 0.000 0.394 51 M N 2.581 122.083 119.600 -0.164 0.000 2.180 51 M HA 0.346 4.826 4.480 -0.000 0.000 0.350 51 M C -0.266 176.054 176.300 0.034 0.000 1.125 51 M CA -0.351 54.925 55.300 -0.040 0.000 1.031 51 M CB 0.703 33.304 32.600 0.002 0.000 1.623 51 M HN 0.620 nan 8.290 nan 0.000 0.451 52 S N 0.675 116.451 115.700 0.128 0.000 2.752 52 S HA 0.586 5.056 4.470 -0.000 0.000 0.284 52 S C -0.756 173.951 174.600 0.177 0.000 1.189 52 S CA -0.834 57.460 58.200 0.156 0.000 0.835 52 S CB 1.515 64.848 63.200 0.222 0.000 1.192 52 S HN 0.748 nan 8.310 nan 0.000 0.506 53 D N -0.234 120.247 120.400 0.134 0.000 2.723 53 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 53 D C -0.310 176.099 176.300 0.182 0.000 1.138 53 D CA 1.053 55.133 54.000 0.133 0.000 0.676 53 D CB -1.133 39.745 40.800 0.130 0.000 1.069 53 D HN 0.597 nan 8.370 nan 0.000 0.430 54 M N 1.057 120.740 119.600 0.140 0.000 2.217 54 M HA 0.306 4.786 4.480 -0.000 0.000 0.354 54 M C 0.124 176.428 176.300 0.006 0.000 1.225 54 M CA 0.431 55.822 55.300 0.151 0.000 1.137 54 M CB 0.631 33.328 32.600 0.161 0.000 1.576 54 M HN 0.284 nan 8.290 nan 0.000 0.461 55 S N 3.350 119.033 115.700 -0.030 0.000 2.636 55 S HA 0.736 5.206 4.470 -0.000 0.000 0.266 55 S C -1.372 173.048 174.600 -0.301 0.000 1.147 55 S CA -0.984 57.004 58.200 -0.354 0.000 0.815 55 S CB 1.238 64.275 63.200 -0.272 0.000 1.119 55 S HN 0.550 nan 8.310 nan 0.000 0.470 56 F N 1.266 121.067 119.950 -0.248 0.000 2.579 56 F HA 0.840 5.367 4.527 -0.000 0.000 0.324 56 F C 0.940 176.480 175.800 -0.434 0.000 1.058 56 F CA -0.846 56.946 58.000 -0.348 0.000 0.944 56 F CB 1.437 40.253 39.000 -0.306 0.000 1.245 56 F HN 0.875 nan 8.300 nan 0.000 0.477 57 S N 0.072 115.643 115.700 -0.214 0.000 2.666 57 S HA 0.414 4.884 4.470 -0.000 0.000 0.279 57 S C 0.894 175.288 174.600 -0.345 0.000 1.149 57 S CA -0.770 57.241 58.200 -0.315 0.000 1.020 57 S CB 0.955 64.046 63.200 -0.181 0.000 1.127 57 S HN 0.628 nan 8.310 nan 0.000 0.537 58 K N 0.911 121.118 120.400 -0.321 0.000 2.097 58 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 58 K C 1.310 177.605 176.600 -0.508 0.000 1.049 58 K CA 1.609 57.649 56.287 -0.412 0.000 0.933 58 K CB -0.372 31.980 32.500 -0.247 0.000 0.717 58 K HN 0.774 nan 8.250 nan 0.000 0.442 59 D N -1.343 118.896 120.400 -0.268 0.000 2.349 59 D HA -0.154 4.486 4.640 -0.000 0.000 0.224 59 D C -0.127 176.181 176.300 0.014 0.000 1.029 59 D CA 0.153 54.081 54.000 -0.120 0.000 0.879 59 D CB -0.320 40.479 40.800 -0.001 0.000 0.906 59 D HN 0.402 nan 8.370 nan 0.000 0.528 60 W N 0.244 121.508 121.300 -0.059 0.000 1.619 60 W HA -0.271 4.389 4.660 -0.000 0.000 0.250 60 W C 0.381 176.806 176.519 -0.156 0.000 1.014 60 W CA 0.427 57.681 57.345 -0.152 0.000 0.427 60 W CB -2.446 26.902 29.460 -0.186 0.000 2.027 60 W HN 0.171 nan 8.180 nan 0.000 1.216 61 S N 0.556 116.353 115.700 0.162 0.000 2.585 61 S HA 0.536 5.006 4.470 -0.000 0.000 0.273 61 S C -0.172 174.428 174.600 -0.000 0.000 1.339 61 S CA -0.536 57.772 58.200 0.181 0.000 1.028 61 S CB 0.733 64.056 63.200 0.205 0.000 0.906 61 S HN 0.068 nan 8.310 nan 0.000 0.528 62 F N 1.217 121.016 119.950 -0.251 0.000 2.389 62 F HA 0.477 5.004 4.527 -0.000 0.000 0.337 62 F C -0.049 175.607 175.800 -0.239 0.000 1.112 62 F CA -0.339 57.419 58.000 -0.402 0.000 1.192 62 F CB 0.540 38.843 39.000 -1.162 0.000 1.185 62 F HN 0.503 nan 8.300 nan 0.000 0.552 63 Y N 2.809 123.087 120.300 -0.036 0.000 2.406 63 Y HA 0.622 5.172 4.550 0.000 0.000 0.340 63 Y C -0.733 175.275 175.900 0.179 0.000 0.975 63 Y CA -1.404 56.700 58.100 0.007 0.000 1.056 63 Y CB 1.902 40.341 38.460 -0.035 0.000 1.210 63 Y HN 0.407 nan 8.280 nan 0.000 0.448 64 I N 3.748 124.521 120.570 0.338 0.000 2.802 64 I HA 0.605 4.775 4.170 -0.000 0.000 0.298 64 I C -2.217 174.139 176.117 0.399 0.000 1.176 64 I CA -0.962 60.557 61.300 0.365 0.000 1.025 64 I CB 2.054 40.261 38.000 0.345 0.000 1.243 64 I HN 0.477 nan 8.210 nan 0.000 0.424 65 L N 7.111 128.567 121.223 0.389 0.000 2.333 65 L HA 0.940 5.279 4.340 -0.000 0.000 0.280 65 L C -0.879 176.120 176.870 0.215 0.000 1.004 65 L CA -0.148 54.911 54.840 0.366 0.000 0.820 65 L CB 1.360 43.596 42.059 0.295 0.000 1.247 65 L HN 0.737 nan 8.230 nan 0.000 0.416 66 A N 3.730 126.627 122.820 0.128 0.000 2.317 66 A HA 0.802 5.122 4.320 -0.000 0.000 0.327 66 A C -1.286 176.307 177.584 0.015 0.000 1.178 66 A CA -0.267 51.776 52.037 0.010 0.000 0.817 66 A CB 0.368 19.347 19.000 -0.035 0.000 1.189 66 A HN 1.007 nan 8.150 nan 0.000 0.489 67 H N -1.257 117.755 119.070 -0.096 0.000 3.046 67 H HA 0.841 5.397 4.556 -0.000 0.000 0.361 67 H C -0.793 174.467 175.328 -0.113 0.000 1.235 67 H CA -0.257 55.704 56.048 -0.145 0.000 1.146 67 H CB 1.609 31.285 29.762 -0.143 0.000 1.859 67 H HN 0.582 nan 8.280 nan 0.000 0.548 68 T N 0.613 115.149 114.554 -0.030 0.000 2.868 68 T HA 0.339 4.689 4.350 -0.000 0.000 0.306 68 T C -1.247 173.470 174.700 0.028 0.000 1.224 68 T CA -0.816 61.264 62.100 -0.032 0.000 1.012 68 T CB 1.607 70.432 68.868 -0.072 0.000 1.221 68 T HN 0.756 nan 8.240 nan 0.000 0.499 69 E N 1.742 121.988 120.200 0.076 0.000 2.301 69 E HA 0.624 4.973 4.350 -0.000 0.000 0.275 69 E C -0.782 175.942 176.600 0.207 0.000 1.030 69 E CA -0.496 55.982 56.400 0.130 0.000 0.852 69 E CB 0.901 30.650 29.700 0.081 0.000 1.060 69 E HN 0.460 nan 8.360 nan 0.000 0.401 70 F N -1.568 118.309 119.950 -0.123 0.000 2.711 70 F HA 0.586 5.113 4.527 -0.000 0.000 0.313 70 F C -1.242 174.500 175.800 -0.098 0.000 1.141 70 F CA -1.216 56.710 58.000 -0.124 0.000 0.941 70 F CB 1.194 40.014 39.000 -0.301 0.000 1.349 70 F HN 0.128 nan 8.300 nan 0.000 0.464 71 T N 3.760 118.076 114.554 -0.397 0.000 2.892 71 T HA 0.435 4.785 4.350 -0.000 0.000 0.311 71 T C -2.873 171.628 174.700 -0.331 0.000 1.033 71 T CA -1.097 60.747 62.100 -0.426 0.000 0.991 71 T CB 1.300 70.080 68.868 -0.145 0.000 0.981 71 T HN 0.498 nan 8.240 nan 0.000 0.457 72 P HA 0.218 nan 4.420 nan 0.000 0.266 72 P C -0.606 176.766 177.300 0.119 0.000 1.195 72 P CA -0.018 63.088 63.100 0.010 0.000 0.768 72 P CB 0.626 32.398 31.700 0.121 0.000 0.838 73 T N 1.461 116.159 114.554 0.239 0.000 2.903 73 T HA 0.132 4.482 4.350 -0.000 0.000 0.299 73 T C 0.802 175.604 174.700 0.172 0.000 1.093 73 T CA -0.181 62.017 62.100 0.163 0.000 1.002 73 T CB 1.824 70.784 68.868 0.153 0.000 1.127 73 T HN 0.259 nan 8.240 nan 0.000 0.488 74 E N 1.115 121.379 120.200 0.107 0.000 2.472 74 E HA -0.047 4.303 4.350 -0.000 0.000 0.200 74 E C 1.836 178.484 176.600 0.079 0.000 1.046 74 E CA 1.151 57.600 56.400 0.082 0.000 0.871 74 E CB -0.008 29.720 29.700 0.047 0.000 0.806 74 E HN 0.753 nan 8.360 nan 0.000 0.533 75 T N -3.323 111.286 114.554 0.092 0.000 3.010 75 T HA 0.156 4.506 4.350 -0.000 0.000 0.257 75 T C 0.222 174.972 174.700 0.084 0.000 1.020 75 T CA -0.521 61.622 62.100 0.072 0.000 0.938 75 T CB 0.234 69.132 68.868 0.051 0.000 1.049 75 T HN -0.190 nan 8.240 nan 0.000 0.522 76 D N 3.552 124.037 120.400 0.141 0.000 2.225 76 D HA 0.388 5.028 4.640 -0.000 0.000 0.248 76 D C 0.053 176.441 176.300 0.146 0.000 1.096 76 D CA 0.171 54.236 54.000 0.109 0.000 0.863 76 D CB 1.771 42.691 40.800 0.200 0.000 1.156 76 D HN 0.467 nan 8.370 nan 0.000 0.450 77 T N -0.346 114.197 114.554 -0.018 0.000 2.823 77 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 77 T C -0.625 174.016 174.700 -0.097 0.000 0.998 77 T CA -0.732 61.434 62.100 0.111 0.000 0.994 77 T CB 0.744 69.701 68.868 0.149 0.000 0.960 77 T HN 0.140 nan 8.240 nan 0.000 0.448 78 Y N 0.788 121.267 120.300 0.298 0.000 2.485 78 Y HA 0.758 5.308 4.550 0.000 0.000 0.345 78 Y C 0.319 176.256 175.900 0.062 0.000 0.998 78 Y CA -0.825 57.355 58.100 0.133 0.000 1.059 78 Y CB 2.332 40.809 38.460 0.029 0.000 1.234 78 Y HN 1.184 nan 8.280 nan 0.000 0.461 79 A N 0.723 123.533 122.820 -0.015 0.000 2.602 79 A HA 0.719 5.039 4.320 -0.000 0.000 0.290 79 A C -1.878 175.594 177.584 -0.187 0.000 1.114 79 A CA -0.739 51.141 52.037 -0.261 0.000 0.683 79 A CB 1.298 19.802 19.000 -0.826 0.000 1.281 79 A HN 0.817 nan 8.150 nan 0.000 0.416 80 c N 0.792 119.277 118.600 -0.192 0.000 2.364 80 c HA 0.792 5.362 4.570 -0.000 0.000 0.324 80 c C -0.131 173.876 174.090 -0.138 0.000 1.234 80 c CA -0.445 55.803 56.329 -0.136 0.000 1.417 80 c CB 0.149 42.600 42.510 -0.098 0.000 2.101 80 c HN 0.873 nan 8.230 nan 0.000 0.466 81 R N 4.818 125.245 120.500 -0.122 0.000 2.295 81 R HA 0.757 5.097 4.340 -0.000 0.000 0.324 81 R C -1.380 174.867 176.300 -0.087 0.000 0.968 81 R CA -0.277 55.762 56.100 -0.101 0.000 0.837 81 R CB 1.203 31.448 30.300 -0.092 0.000 1.133 81 R HN 0.653 nan 8.270 nan 0.000 0.450 82 V N 4.745 124.609 119.914 -0.084 0.000 2.628 82 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 82 V C -0.585 175.471 176.094 -0.064 0.000 1.045 82 V CA -0.808 61.434 62.300 -0.097 0.000 0.905 82 V CB 2.043 33.782 31.823 -0.140 0.000 0.997 82 V HN 0.746 nan 8.190 nan 0.000 0.436 83 K N 3.927 124.295 120.400 -0.054 0.000 2.397 83 K HA 0.640 4.960 4.320 -0.000 0.000 0.253 83 K C -1.103 175.520 176.600 0.039 0.000 0.932 83 K CA -0.759 55.520 56.287 -0.013 0.000 0.795 83 K CB 2.157 34.644 32.500 -0.021 0.000 1.159 83 K HN 0.831 nan 8.250 nan 0.000 0.424 84 H N 2.131 121.160 119.070 -0.068 0.000 3.085 84 H HA 0.068 4.624 4.556 -0.000 0.000 0.356 84 H C -0.390 174.933 175.328 -0.008 0.000 1.178 84 H CA -0.403 55.615 56.048 -0.050 0.000 1.214 84 H CB 1.881 31.589 29.762 -0.090 0.000 1.881 84 H HN 0.724 nan 8.280 nan 0.000 0.538 85 D N 1.763 121.888 120.400 -0.458 0.000 2.239 85 D HA -0.172 4.468 4.640 -0.000 0.000 0.202 85 D C 1.615 177.833 176.300 -0.137 0.000 0.993 85 D CA 1.829 55.662 54.000 -0.278 0.000 0.874 85 D CB 0.182 40.809 40.800 -0.287 0.000 0.922 85 D HN 0.517 nan 8.370 nan 0.000 0.464 86 S N -0.523 115.146 115.700 -0.052 0.000 2.561 86 S HA 0.005 4.475 4.470 -0.000 0.000 0.225 86 S C 0.943 175.602 174.600 0.099 0.000 0.977 86 S CA 0.024 58.296 58.200 0.120 0.000 0.926 86 S CB -0.042 63.342 63.200 0.307 0.000 0.769 86 S HN 0.121 nan 8.310 nan 0.000 0.533 87 M N 0.379 120.025 119.600 0.076 0.000 2.456 87 M HA 0.621 5.100 4.480 -0.000 0.000 0.324 87 M C 1.079 177.393 176.300 0.023 0.000 1.124 87 M CA -0.431 54.900 55.300 0.052 0.000 0.959 87 M CB 2.005 34.639 32.600 0.056 0.000 1.692 87 M HN 0.072 nan 8.290 nan 0.000 0.444 88 A N 2.071 124.902 122.820 0.019 0.000 1.898 88 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 88 A C 0.520 178.107 177.584 0.005 0.000 1.181 88 A CA 1.391 53.434 52.037 0.010 0.000 0.620 88 A CB 0.004 19.011 19.000 0.011 0.000 0.819 88 A HN 0.857 nan 8.150 nan 0.000 0.442 89 E N -1.392 118.814 120.200 0.009 0.000 2.416 89 E HA 0.456 4.806 4.350 -0.000 0.000 0.273 89 E C -2.868 173.735 176.600 0.005 0.000 0.935 89 E CA -2.437 53.966 56.400 0.005 0.000 0.784 89 E CB 1.267 30.971 29.700 0.008 0.000 1.301 89 E HN -0.015 nan 8.360 nan 0.000 0.454 90 P HA -0.015 nan 4.420 nan 0.000 0.264 90 P C -1.140 176.157 177.300 -0.006 0.000 1.193 90 P CA 0.203 63.298 63.100 -0.009 0.000 0.763 90 P CB 0.395 32.085 31.700 -0.016 0.000 0.810 91 K N 2.039 122.431 120.400 -0.014 0.000 2.183 91 K HA 0.387 4.707 4.320 -0.000 0.000 0.274 91 K C -0.771 175.812 176.600 -0.028 0.000 1.009 91 K CA -0.311 55.971 56.287 -0.008 0.000 0.888 91 K CB 0.569 33.065 32.500 -0.007 0.000 1.078 91 K HN 0.324 nan 8.250 nan 0.000 0.459 92 T N 3.348 117.893 114.554 -0.015 0.000 2.809 92 T HA 0.273 4.622 4.350 -0.000 0.000 0.296 92 T C -0.869 173.803 174.700 -0.047 0.000 1.015 92 T CA -0.626 61.426 62.100 -0.079 0.000 0.954 92 T CB 1.102 69.906 68.868 -0.107 0.000 0.950 92 T HN 0.253 nan 8.240 nan 0.000 0.450 93 V N 4.602 124.470 119.914 -0.077 0.000 2.394 93 V HA 0.404 4.524 4.120 -0.000 0.000 0.282 93 V C -0.754 175.326 176.094 -0.024 0.000 1.031 93 V CA -0.886 61.431 62.300 0.028 0.000 0.881 93 V CB 0.597 32.449 31.823 0.049 0.000 0.982 93 V HN 0.757 nan 8.190 nan 0.000 0.451 94 Y N 2.374 122.731 120.300 0.096 0.000 2.320 94 Y HA 0.323 4.873 4.550 -0.001 0.000 0.324 94 Y C 0.017 176.047 175.900 0.218 0.000 1.190 94 Y CA -0.347 57.837 58.100 0.139 0.000 1.215 94 Y CB 0.967 39.486 38.460 0.097 0.000 1.221 94 Y HN 0.746 nan 8.280 nan 0.000 0.486 95 W N 4.834 126.260 121.300 0.210 0.000 2.419 95 W HA 0.170 4.830 4.660 -0.001 0.000 0.312 95 W C -0.620 176.004 176.519 0.175 0.000 1.323 95 W CA -1.040 56.398 57.345 0.154 0.000 1.293 95 W CB 0.195 29.726 29.460 0.119 0.000 1.324 95 W HN 0.409 nan 8.180 nan 0.000 0.512 96 D N 5.929 126.297 120.400 -0.054 0.000 2.467 96 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 96 D C 1.369 177.391 176.300 -0.464 0.000 1.103 96 D CA -0.416 53.461 54.000 -0.206 0.000 0.886 96 D CB 0.632 41.417 40.800 -0.024 0.000 1.025 96 D HN 0.622 nan 8.370 nan 0.000 0.514 97 R N 1.754 121.766 120.500 -0.812 0.000 2.339 97 R HA 0.068 4.408 4.340 -0.000 0.000 0.199 97 R C -0.163 175.979 176.300 -0.264 0.000 1.018 97 R CA 0.519 56.169 56.100 -0.749 0.000 1.036 97 R CB 0.225 29.911 30.300 -1.023 0.000 0.899 97 R HN 0.087 nan 8.270 nan 0.000 0.473 98 D N 0.289 120.577 120.400 -0.187 0.000 2.369 98 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 98 D C 0.623 176.900 176.300 -0.037 0.000 1.077 98 D CA 0.031 53.979 54.000 -0.087 0.000 0.842 98 D CB 0.203 40.956 40.800 -0.078 0.000 0.947 98 D HN 0.247 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.586 119.600 -0.024 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.311 55.300 0.018 0.000 0.988 99 M CB 0.000 32.632 32.600 0.053 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411