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 2vaa_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 0.000 176.182 176.117 0.108 0.000 1.063 1 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 1 I CB 0.000 37.868 38.000 -0.220 0.000 1.214 2 Q N 5.528 125.404 119.800 0.127 0.000 2.333 2 Q HA 0.580 4.919 4.340 -0.000 0.000 0.265 2 Q C -1.359 174.764 176.000 0.206 0.000 0.989 2 Q CA -0.596 55.328 55.803 0.202 0.000 0.842 2 Q CB 1.835 30.656 28.738 0.138 0.000 1.262 2 Q HN 0.550 nan 8.270 nan 0.000 0.451 3 K N 2.399 122.978 120.400 0.297 0.000 2.443 3 K HA 0.377 4.696 4.320 -0.000 0.000 0.252 3 K C -1.106 175.641 176.600 0.245 0.000 0.933 3 K CA -0.698 55.727 56.287 0.231 0.000 0.792 3 K CB 2.229 34.856 32.500 0.211 0.000 1.185 3 K HN 0.482 nan 8.250 nan 0.000 0.425 4 T N 4.845 119.497 114.554 0.163 0.000 2.851 4 T HA 0.175 4.525 4.350 -0.000 0.000 0.298 4 T C -2.171 172.556 174.700 0.046 0.000 0.977 4 T CA -1.093 61.077 62.100 0.116 0.000 1.126 4 T CB 0.476 69.399 68.868 0.092 0.000 0.916 4 T HN 0.356 nan 8.240 nan 0.000 0.529 5 P HA 0.121 nan 4.420 nan 0.000 0.271 5 P C -0.829 176.438 177.300 -0.056 0.000 1.216 5 P CA -0.557 62.503 63.100 -0.067 0.000 0.776 5 P CB 0.719 32.236 31.700 -0.304 0.000 0.881 6 Q N 2.552 122.314 119.800 -0.062 0.000 2.314 6 Q HA 0.442 4.782 4.340 -0.000 0.000 0.259 6 Q C -0.101 175.865 176.000 -0.056 0.000 0.951 6 Q CA -0.451 55.321 55.803 -0.052 0.000 0.909 6 Q CB 1.289 29.987 28.738 -0.066 0.000 1.236 6 Q HN 0.479 nan 8.270 nan 0.000 0.444 7 I N 2.543 123.103 120.570 -0.017 0.000 2.339 7 I HA 0.220 4.389 4.170 -0.000 0.000 0.290 7 I C -0.015 176.149 176.117 0.079 0.000 0.994 7 I CA -0.327 60.978 61.300 0.008 0.000 1.191 7 I CB 1.171 39.163 38.000 -0.014 0.000 1.343 7 I HN 0.276 nan 8.210 nan 0.000 0.458 8 Q N 5.459 125.352 119.800 0.155 0.000 2.330 8 Q HA 0.671 5.011 4.340 -0.000 0.000 0.269 8 Q C -1.279 174.903 176.000 0.303 0.000 1.022 8 Q CA -0.826 55.138 55.803 0.268 0.000 0.796 8 Q CB 3.213 32.166 28.738 0.359 0.000 1.271 8 Q HN 0.403 nan 8.270 nan 0.000 0.450 9 V N 3.538 123.624 119.914 0.288 0.000 2.495 9 V HA 0.667 4.786 4.120 -0.000 0.000 0.298 9 V C -1.033 175.261 176.094 0.334 0.000 1.031 9 V CA -0.735 61.656 62.300 0.152 0.000 0.871 9 V CB 0.519 32.428 31.823 0.145 0.000 0.988 9 V HN 0.766 nan 8.190 nan 0.000 0.432 10 Y N 1.369 121.699 120.300 0.051 0.000 2.702 10 Y HA 0.745 5.295 4.550 -0.000 0.000 0.336 10 Y C -0.356 175.476 175.900 -0.113 0.000 1.203 10 Y CA -1.167 56.992 58.100 0.098 0.000 1.072 10 Y CB 0.867 39.392 38.460 0.109 0.000 1.327 10 Y HN 0.574 nan 8.280 nan 0.000 0.456 11 S N 0.624 116.401 115.700 0.128 0.000 2.690 11 S HA 0.521 4.991 4.470 -0.000 0.000 0.291 11 S C 0.694 175.366 174.600 0.120 0.000 1.138 11 S CA -0.580 57.623 58.200 0.004 0.000 1.013 11 S CB 2.209 65.479 63.200 0.117 0.000 1.053 11 S HN 0.954 nan 8.310 nan 0.000 0.539 12 R N 0.776 121.284 120.500 0.012 0.000 2.075 12 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 12 R C 0.353 176.478 176.300 -0.292 0.000 1.126 12 R CA 1.501 57.503 56.100 -0.162 0.000 0.963 12 R CB -0.486 29.635 30.300 -0.298 0.000 0.858 12 R HN 0.842 nan 8.270 nan 0.000 0.435 13 H N -1.205 117.914 119.070 0.083 0.000 2.771 13 H HA 0.392 4.948 4.556 -0.000 0.000 0.367 13 H C -2.343 173.060 175.328 0.124 0.000 1.172 13 H CA -2.649 53.444 56.048 0.076 0.000 1.186 13 H CB 1.166 30.949 29.762 0.035 0.000 1.790 13 H HN -0.059 nan 8.280 nan 0.000 0.556 14 P HA 0.030 nan 4.420 nan 0.000 0.267 14 P C -2.312 175.120 177.300 0.220 0.000 1.205 14 P CA -0.872 62.353 63.100 0.208 0.000 0.765 14 P CB -0.082 31.701 31.700 0.139 0.000 0.828 15 P HA 0.052 nan 4.420 nan 0.000 0.268 15 P C -0.740 176.649 177.300 0.148 0.000 1.204 15 P CA 0.429 63.698 63.100 0.282 0.000 0.768 15 P CB 0.862 32.878 31.700 0.528 0.000 0.842 16 E N 2.081 122.328 120.200 0.079 0.000 2.283 16 E HA 0.212 4.561 4.350 -0.000 0.000 0.258 16 E C -0.538 176.072 176.600 0.017 0.000 0.893 16 E CA -0.889 55.533 56.400 0.037 0.000 0.798 16 E CB 0.909 30.611 29.700 0.003 0.000 1.242 16 E HN 0.357 nan 8.360 nan 0.000 0.414 17 N N 1.484 120.208 118.700 0.039 0.000 2.359 17 N HA -0.007 4.733 4.740 -0.000 0.000 0.261 17 N C 1.124 176.635 175.510 0.001 0.000 1.267 17 N CA 1.607 54.678 53.050 0.035 0.000 0.864 17 N CB 0.953 39.470 38.487 0.051 0.000 1.063 17 N HN 0.956 nan 8.380 nan 0.000 0.474 18 G N 1.350 110.140 108.800 -0.015 0.000 2.241 18 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.244 18 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.244 18 G C -0.119 174.744 174.900 -0.062 0.000 0.998 18 G CA -0.068 45.015 45.100 -0.029 0.000 0.621 18 G HN 0.513 nan 8.290 nan 0.000 0.519 19 K N 1.655 122.003 120.400 -0.086 0.000 2.227 19 K HA 0.457 4.777 4.320 -0.000 0.000 0.280 19 K C -2.597 173.893 176.600 -0.183 0.000 1.041 19 K CA -1.831 54.386 56.287 -0.117 0.000 0.905 19 K CB 1.718 34.150 32.500 -0.113 0.000 1.068 19 K HN 0.086 nan 8.250 nan 0.000 0.470 20 P HA 0.066 nan 4.420 nan 0.000 0.268 20 P C -0.243 176.924 177.300 -0.221 0.000 1.208 20 P CA 0.141 63.123 63.100 -0.196 0.000 0.777 20 P CB 0.565 32.198 31.700 -0.112 0.000 0.875 21 N N 0.815 119.359 118.700 -0.260 0.000 3.378 21 N HA 0.468 5.208 4.740 -0.000 0.000 0.294 21 N C -1.825 173.713 175.510 0.046 0.000 1.544 21 N CA -0.445 52.541 53.050 -0.107 0.000 0.872 21 N CB 0.956 39.258 38.487 -0.309 0.000 1.670 21 N HN 0.112 nan 8.380 nan 0.000 0.551 22 I N 1.538 122.217 120.570 0.181 0.000 2.533 22 I HA 0.368 4.537 4.170 -0.000 0.000 0.290 22 I C -0.920 175.230 176.117 0.055 0.000 1.056 22 I CA -0.845 60.550 61.300 0.158 0.000 1.057 22 I CB 2.285 40.309 38.000 0.040 0.000 1.240 22 I HN 0.329 nan 8.210 nan 0.000 0.423 23 L N 7.418 128.503 121.223 -0.230 0.000 2.295 23 L HA 0.541 4.881 4.340 -0.000 0.000 0.285 23 L C -0.705 175.876 176.870 -0.480 0.000 1.035 23 L CA 0.044 54.457 54.840 -0.712 0.000 0.806 23 L CB 0.899 42.137 42.059 -1.369 0.000 1.214 23 L HN 0.502 nan 8.230 nan 0.000 0.426 24 N N 3.412 121.745 118.700 -0.612 0.000 2.272 24 N HA 0.424 5.164 4.740 -0.000 0.000 0.305 24 N C -1.601 173.557 175.510 -0.586 0.000 1.103 24 N CA -0.378 52.304 53.050 -0.614 0.000 0.791 24 N CB 2.127 40.017 38.487 -0.995 0.000 1.356 24 N HN 0.599 nan 8.380 nan 0.000 0.486 25 c N 3.375 121.808 118.600 -0.279 0.000 2.534 25 c HA 0.347 4.917 4.570 -0.000 0.000 0.309 25 c C -1.068 173.075 174.090 0.090 0.000 1.072 25 c CA -0.674 55.592 56.329 -0.106 0.000 1.441 25 c CB -1.374 41.084 42.510 -0.085 0.000 1.906 25 c HN 0.645 nan 8.230 nan 0.000 0.429 26 Y N 5.264 125.581 120.300 0.027 0.000 2.383 26 Y HA 0.568 5.118 4.550 -0.000 0.000 0.344 26 Y C -0.197 175.754 175.900 0.085 0.000 0.986 26 Y CA -0.344 57.833 58.100 0.127 0.000 1.175 26 Y CB 1.179 39.809 38.460 0.282 0.000 1.152 26 Y HN 0.509 nan 8.280 nan 0.000 0.511 27 V N 6.812 126.720 119.914 -0.011 0.000 2.328 27 V HA 0.399 4.519 4.120 -0.000 0.000 0.278 27 V C 0.064 176.063 176.094 -0.159 0.000 1.021 27 V CA -0.446 61.794 62.300 -0.100 0.000 0.838 27 V CB 0.964 32.706 31.823 -0.134 0.000 0.999 27 V HN 0.857 nan 8.190 nan 0.000 0.447 28 T N 1.198 115.553 114.554 -0.332 0.000 2.930 28 T HA 0.592 4.941 4.350 -0.000 0.000 0.290 28 T C -0.168 174.282 174.700 -0.417 0.000 1.052 28 T CA -0.663 61.002 62.100 -0.725 0.000 1.017 28 T CB 1.638 69.735 68.868 -1.285 0.000 1.137 28 T HN 0.566 nan 8.240 nan 0.000 0.511 29 Q N 0.153 119.559 119.800 -0.656 0.000 2.451 29 Q HA -0.147 4.193 4.340 -0.000 0.000 0.305 29 Q C -0.839 175.180 176.000 0.033 0.000 1.345 29 Q CA 0.579 56.271 55.803 -0.184 0.000 0.854 29 Q CB -2.119 26.549 28.738 -0.118 0.000 1.162 29 Q HN 0.689 nan 8.270 nan 0.000 0.440 30 F N -2.727 117.223 119.950 0.001 0.000 2.579 30 F HA 0.910 5.437 4.527 0.000 0.000 0.324 30 F C -0.161 175.787 175.800 0.247 0.000 1.058 30 F CA -1.150 56.848 58.000 -0.004 0.000 0.944 30 F CB 1.697 40.497 39.000 -0.333 0.000 1.245 30 F HN 0.041 nan 8.300 nan 0.000 0.477 31 H N 1.115 120.413 119.070 0.380 0.000 3.140 31 H HA 0.319 4.875 4.556 -0.000 0.000 0.336 31 H C -3.123 172.465 175.328 0.433 0.000 1.142 31 H CA -1.403 54.871 56.048 0.378 0.000 1.308 31 H CB 3.183 33.093 29.762 0.247 0.000 1.970 31 H HN 0.509 nan 8.280 nan 0.000 0.521 32 P HA 0.114 nan 4.420 nan 0.000 0.274 32 P C -2.162 175.145 177.300 0.011 0.000 1.260 32 P CA -1.067 62.114 63.100 0.136 0.000 0.793 32 P CB 0.786 32.634 31.700 0.247 0.000 1.048 33 P HA -0.123 nan 4.420 nan 0.000 0.226 33 P C 0.295 177.452 177.300 -0.239 0.000 1.153 33 P CA 1.171 63.845 63.100 -0.710 0.000 0.777 33 P CB -0.322 30.596 31.700 -1.303 0.000 0.794 34 H N 0.826 119.885 119.070 -0.019 0.000 3.046 34 H HA 0.283 4.839 4.556 -0.000 0.000 0.303 34 H C 0.487 175.853 175.328 0.064 0.000 1.002 34 H CA 0.491 56.533 56.048 -0.009 0.000 1.460 34 H CB 0.516 30.250 29.762 -0.046 0.000 1.493 34 H HN 0.179 nan 8.280 nan 0.000 0.559 35 I N 1.901 122.520 120.570 0.083 0.000 2.828 35 I HA 0.112 4.281 4.170 -0.000 0.000 0.295 35 I C -1.196 174.891 176.117 -0.051 0.000 1.459 35 I CA -0.501 60.790 61.300 -0.016 0.000 1.015 35 I CB 2.869 40.683 38.000 -0.310 0.000 1.345 35 I HN 0.538 nan 8.210 nan 0.000 0.449 36 E N 7.159 127.321 120.200 -0.062 0.000 2.191 36 E HA 0.554 4.904 4.350 -0.000 0.000 0.263 36 E C -1.662 174.890 176.600 -0.080 0.000 0.881 36 E CA -0.597 55.770 56.400 -0.056 0.000 0.757 36 E CB 1.563 31.240 29.700 -0.038 0.000 1.147 36 E HN 0.452 nan 8.360 nan 0.000 0.414 37 I N 3.707 124.231 120.570 -0.077 0.000 2.433 37 I HA 0.292 4.461 4.170 -0.000 0.000 0.292 37 I C -0.365 175.712 176.117 -0.066 0.000 1.001 37 I CA -0.625 60.626 61.300 -0.083 0.000 1.119 37 I CB 1.827 39.778 38.000 -0.081 0.000 1.289 37 I HN 0.396 nan 8.210 nan 0.000 0.438 38 Q N 6.595 126.354 119.800 -0.070 0.000 2.347 38 Q HA 0.622 4.962 4.340 -0.000 0.000 0.271 38 Q C -1.262 174.693 176.000 -0.074 0.000 1.064 38 Q CA -0.779 54.986 55.803 -0.064 0.000 0.800 38 Q CB 3.433 32.136 28.738 -0.058 0.000 1.304 38 Q HN 0.554 nan 8.270 nan 0.000 0.438 39 M N 3.213 122.772 119.600 -0.069 0.000 2.336 39 M HA 0.526 5.006 4.480 -0.000 0.000 0.342 39 M C -1.081 175.190 176.300 -0.049 0.000 1.128 39 M CA -0.589 54.668 55.300 -0.072 0.000 1.016 39 M CB 1.199 33.747 32.600 -0.085 0.000 1.665 39 M HN 0.401 nan 8.290 nan 0.000 0.445 40 L N 2.796 123.989 121.223 -0.051 0.000 2.365 40 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 40 L C -0.417 176.408 176.870 -0.075 0.000 1.000 40 L CA -0.706 54.100 54.840 -0.057 0.000 0.819 40 L CB 1.961 43.966 42.059 -0.090 0.000 1.284 40 L HN 0.607 nan 8.230 nan 0.000 0.418 41 K N 3.225 123.553 120.400 -0.120 0.000 2.339 41 K HA 0.306 4.625 4.320 -0.000 0.000 0.264 41 K C -0.379 176.088 176.600 -0.222 0.000 0.986 41 K CA -0.427 55.655 56.287 -0.342 0.000 0.866 41 K CB 0.594 32.961 32.500 -0.221 0.000 1.103 41 K HN 0.671 nan 8.250 nan 0.000 0.441 42 N N 3.324 121.891 118.700 -0.222 0.000 2.740 42 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 42 N C 0.514 176.000 175.510 -0.039 0.000 1.062 42 N CA 1.430 54.425 53.050 -0.092 0.000 0.704 42 N CB -1.306 37.132 38.487 -0.083 0.000 0.968 42 N HN 1.113 nan 8.380 nan 0.000 0.547 43 G N -1.025 107.757 108.800 -0.029 0.000 2.184 43 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.264 43 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.264 43 G C 0.059 174.943 174.900 -0.027 0.000 0.975 43 G CA 1.052 46.145 45.100 -0.012 0.000 0.642 43 G HN 0.653 nan 8.290 nan 0.000 0.536 44 K N 0.618 120.994 120.400 -0.039 0.000 2.182 44 K HA 0.504 4.824 4.320 -0.000 0.000 0.262 44 K C 0.487 177.067 176.600 -0.034 0.000 0.957 44 K CA -0.893 55.375 56.287 -0.031 0.000 0.842 44 K CB 0.798 33.283 32.500 -0.025 0.000 1.099 44 K HN 0.100 nan 8.250 nan 0.000 0.438 45 K N 4.458 124.841 120.400 -0.028 0.000 2.448 45 K HA 0.060 4.380 4.320 -0.000 0.000 0.278 45 K C -0.535 176.055 176.600 -0.017 0.000 1.009 45 K CA 0.005 56.276 56.287 -0.027 0.000 0.995 45 K CB 0.371 32.855 32.500 -0.026 0.000 0.917 45 K HN 0.535 nan 8.250 nan 0.000 0.481 46 I N 7.968 128.530 120.570 -0.014 0.000 2.342 46 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 46 I C -1.098 175.010 176.117 -0.014 0.000 1.010 46 I CA -1.908 59.392 61.300 -0.001 0.000 1.308 46 I CB 1.521 39.528 38.000 0.012 0.000 1.400 46 I HN 0.668 nan 8.210 nan 0.000 0.488 47 P HA -0.132 nan 4.420 nan 0.000 0.215 47 P C 0.503 177.789 177.300 -0.024 0.000 1.160 47 P CA 0.823 63.914 63.100 -0.015 0.000 0.869 47 P CB 0.216 31.912 31.700 -0.008 0.000 0.782 48 K N 1.434 121.822 120.400 -0.020 0.000 2.083 48 K HA 0.281 4.601 4.320 -0.000 0.000 0.246 48 K C -1.150 175.414 176.600 -0.061 0.000 1.160 48 K CA -0.051 56.216 56.287 -0.033 0.000 1.060 48 K CB -0.489 32.001 32.500 -0.016 0.000 1.417 48 K HN -0.122 nan 8.250 nan 0.000 0.329 49 V N 4.110 123.975 119.914 -0.082 0.000 2.443 49 V HA 0.189 4.309 4.120 -0.000 0.000 0.293 49 V C -0.644 175.349 176.094 -0.167 0.000 1.021 49 V CA -0.898 61.327 62.300 -0.126 0.000 0.848 49 V CB 1.697 33.462 31.823 -0.098 0.000 0.998 49 V HN 0.634 nan 8.190 nan 0.000 0.424 50 E N 5.135 125.151 120.200 -0.307 0.000 2.249 50 E HA 0.519 4.869 4.350 -0.000 0.000 0.280 50 E C -0.714 175.705 176.600 -0.302 0.000 1.016 50 E CA -0.573 55.617 56.400 -0.349 0.000 0.830 50 E CB 1.294 30.674 29.700 -0.533 0.000 1.081 50 E HN 0.436 nan 8.360 nan 0.000 0.395 51 M N 2.348 121.886 119.600 -0.105 0.000 2.268 51 M HA 0.370 4.850 4.480 -0.000 0.000 0.344 51 M C -0.223 176.130 176.300 0.087 0.000 1.106 51 M CA -0.394 54.916 55.300 0.017 0.000 1.010 51 M CB 0.878 33.496 32.600 0.030 0.000 1.649 51 M HN 0.665 nan 8.290 nan 0.000 0.443 52 S N 0.562 116.368 115.700 0.177 0.000 2.727 52 S HA 0.470 4.940 4.470 -0.000 0.000 0.278 52 S C -0.818 173.892 174.600 0.183 0.000 1.186 52 S CA -0.850 57.456 58.200 0.177 0.000 0.836 52 S CB 1.578 64.917 63.200 0.232 0.000 1.186 52 S HN 0.779 nan 8.310 nan 0.000 0.499 53 D N 0.310 120.790 120.400 0.132 0.000 2.689 53 D HA -0.149 4.490 4.640 -0.000 0.000 0.237 53 D C -0.352 176.062 176.300 0.191 0.000 1.148 53 D CA 0.905 54.982 54.000 0.129 0.000 0.656 53 D CB -0.858 40.009 40.800 0.112 0.000 1.050 53 D HN 0.652 nan 8.370 nan 0.000 0.426 54 M N 1.059 120.749 119.600 0.150 0.000 2.211 54 M HA 0.214 4.694 4.480 -0.000 0.000 0.356 54 M C 0.265 176.589 176.300 0.041 0.000 1.216 54 M CA 0.408 55.814 55.300 0.177 0.000 1.134 54 M CB 0.944 33.659 32.600 0.192 0.000 1.564 54 M HN 0.224 nan 8.290 nan 0.000 0.463 55 S N 3.263 118.980 115.700 0.029 0.000 2.636 55 S HA 0.759 5.229 4.470 -0.000 0.000 0.268 55 S C -1.430 173.057 174.600 -0.189 0.000 1.159 55 S CA -0.965 57.062 58.200 -0.287 0.000 0.815 55 S CB 1.296 64.354 63.200 -0.236 0.000 1.130 55 S HN 0.556 nan 8.310 nan 0.000 0.471 56 F N 1.368 121.176 119.950 -0.237 0.000 2.561 56 F HA 0.811 5.338 4.527 -0.000 0.000 0.321 56 F C 0.912 176.463 175.800 -0.416 0.000 1.065 56 F CA -1.015 56.782 58.000 -0.338 0.000 0.934 56 F CB 1.635 40.449 39.000 -0.309 0.000 1.215 56 F HN 0.881 nan 8.300 nan 0.000 0.471 57 S N 0.556 116.131 115.700 -0.208 0.000 2.666 57 S HA 0.410 4.880 4.470 -0.000 0.000 0.279 57 S C 0.871 175.269 174.600 -0.336 0.000 1.149 57 S CA -0.790 57.221 58.200 -0.315 0.000 1.020 57 S CB 0.962 64.041 63.200 -0.202 0.000 1.127 57 S HN 0.618 nan 8.310 nan 0.000 0.537 58 K N 0.856 121.061 120.400 -0.325 0.000 2.211 58 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 58 K C 1.035 177.328 176.600 -0.513 0.000 1.050 58 K CA 1.423 57.451 56.287 -0.432 0.000 0.945 58 K CB -0.352 31.988 32.500 -0.267 0.000 0.732 58 K HN 0.751 nan 8.250 nan 0.000 0.451 59 D N -1.151 119.084 120.400 -0.275 0.000 2.328 59 D HA -0.134 4.506 4.640 -0.000 0.000 0.226 59 D C -0.134 176.172 176.300 0.011 0.000 1.066 59 D CA -0.047 53.880 54.000 -0.121 0.000 0.861 59 D CB -0.336 40.460 40.800 -0.006 0.000 0.912 59 D HN 0.353 nan 8.370 nan 0.000 0.521 60 W N 0.437 121.695 121.300 -0.070 0.000 1.828 60 W HA -0.276 4.384 4.660 -0.001 0.000 0.253 60 W C 0.413 176.815 176.519 -0.194 0.000 1.019 60 W CA 0.465 57.708 57.345 -0.169 0.000 0.447 60 W CB -2.493 26.845 29.460 -0.203 0.000 2.033 60 W HN 0.180 nan 8.180 nan 0.000 1.268 61 S N 0.434 116.203 115.700 0.116 0.000 2.585 61 S HA 0.561 5.031 4.470 -0.000 0.000 0.273 61 S C -0.153 174.429 174.600 -0.029 0.000 1.339 61 S CA -0.588 57.686 58.200 0.122 0.000 1.028 61 S CB 0.799 64.091 63.200 0.153 0.000 0.906 61 S HN 0.068 nan 8.310 nan 0.000 0.528 62 F N 1.188 120.974 119.950 -0.273 0.000 2.382 62 F HA 0.494 5.021 4.527 -0.000 0.000 0.331 62 F C -0.086 175.546 175.800 -0.280 0.000 1.121 62 F CA -0.313 57.455 58.000 -0.387 0.000 1.183 62 F CB 0.620 39.002 39.000 -1.030 0.000 1.207 62 F HN 0.510 nan 8.300 nan 0.000 0.555 63 Y N 2.609 122.888 120.300 -0.034 0.000 2.421 63 Y HA 0.609 5.159 4.550 -0.000 0.000 0.339 63 Y C -0.793 175.211 175.900 0.174 0.000 0.996 63 Y CA -1.387 56.702 58.100 -0.017 0.000 1.046 63 Y CB 1.904 40.327 38.460 -0.061 0.000 1.226 63 Y HN 0.394 nan 8.280 nan 0.000 0.445 64 I N 3.816 124.587 120.570 0.335 0.000 2.802 64 I HA 0.613 4.783 4.170 -0.000 0.000 0.298 64 I C -2.258 174.105 176.117 0.410 0.000 1.176 64 I CA -0.985 60.538 61.300 0.373 0.000 1.025 64 I CB 2.009 40.220 38.000 0.350 0.000 1.243 64 I HN 0.473 nan 8.210 nan 0.000 0.424 65 L N 7.180 128.642 121.223 0.398 0.000 2.333 65 L HA 0.939 5.279 4.340 -0.000 0.000 0.280 65 L C -0.885 176.136 176.870 0.251 0.000 1.004 65 L CA -0.187 54.876 54.840 0.371 0.000 0.820 65 L CB 1.399 43.619 42.059 0.268 0.000 1.247 65 L HN 0.747 nan 8.230 nan 0.000 0.416 66 A N 3.898 126.817 122.820 0.166 0.000 2.303 66 A HA 0.762 5.082 4.320 -0.000 0.000 0.320 66 A C -1.236 176.385 177.584 0.062 0.000 1.192 66 A CA -0.317 51.758 52.037 0.064 0.000 0.821 66 A CB 0.223 19.221 19.000 -0.003 0.000 1.188 66 A HN 0.993 nan 8.150 nan 0.000 0.492 67 H N -1.002 118.014 119.070 -0.089 0.000 2.980 67 H HA 0.883 5.439 4.556 -0.000 0.000 0.367 67 H C -0.677 174.587 175.328 -0.106 0.000 1.206 67 H CA -0.413 55.553 56.048 -0.136 0.000 1.126 67 H CB 1.927 31.612 29.762 -0.129 0.000 1.838 67 H HN 0.546 nan 8.280 nan 0.000 0.552 68 T N 0.308 114.828 114.554 -0.056 0.000 2.853 68 T HA 0.271 4.621 4.350 -0.000 0.000 0.311 68 T C -1.272 173.440 174.700 0.019 0.000 1.307 68 T CA -0.839 61.224 62.100 -0.062 0.000 1.019 68 T CB 1.600 70.415 68.868 -0.088 0.000 1.264 68 T HN 0.776 nan 8.240 nan 0.000 0.497 69 E N 1.619 121.857 120.200 0.063 0.000 2.349 69 E HA 0.630 4.980 4.350 -0.000 0.000 0.265 69 E C -0.813 175.911 176.600 0.207 0.000 1.064 69 E CA -0.479 55.994 56.400 0.121 0.000 0.886 69 E CB 0.869 30.609 29.700 0.067 0.000 1.036 69 E HN 0.473 nan 8.360 nan 0.000 0.413 70 F N -1.992 117.881 119.950 -0.127 0.000 2.744 70 F HA 0.411 4.938 4.527 -0.000 0.000 0.311 70 F C -1.448 174.290 175.800 -0.104 0.000 1.144 70 F CA -1.020 56.900 58.000 -0.134 0.000 0.938 70 F CB 1.130 39.937 39.000 -0.321 0.000 1.292 70 F HN 0.132 nan 8.300 nan 0.000 0.444 71 T N 4.536 118.877 114.554 -0.356 0.000 2.842 71 T HA 0.457 4.807 4.350 -0.000 0.000 0.308 71 T C -2.772 171.779 174.700 -0.247 0.000 1.041 71 T CA -1.153 60.717 62.100 -0.383 0.000 0.964 71 T CB 1.223 70.012 68.868 -0.133 0.000 0.972 71 T HN 0.507 nan 8.240 nan 0.000 0.460 72 P HA 0.231 nan 4.420 nan 0.000 0.267 72 P C -0.518 176.876 177.300 0.157 0.000 1.200 72 P CA -0.074 63.090 63.100 0.107 0.000 0.772 72 P CB 0.709 32.526 31.700 0.196 0.000 0.855 73 T N 1.143 115.854 114.554 0.261 0.000 2.901 73 T HA 0.160 4.510 4.350 -0.000 0.000 0.293 73 T C 0.846 175.654 174.700 0.179 0.000 1.084 73 T CA -0.164 62.039 62.100 0.172 0.000 1.008 73 T CB 1.867 70.830 68.868 0.158 0.000 1.170 73 T HN 0.279 nan 8.240 nan 0.000 0.509 74 E N 0.802 121.071 120.200 0.114 0.000 2.358 74 E HA -0.017 4.332 4.350 -0.000 0.000 0.195 74 E C 1.908 178.558 176.600 0.083 0.000 1.010 74 E CA 1.041 57.496 56.400 0.091 0.000 0.856 74 E CB 0.048 29.781 29.700 0.055 0.000 0.795 74 E HN 0.730 nan 8.360 nan 0.000 0.504 75 T N -2.684 111.922 114.554 0.087 0.000 3.069 75 T HA 0.146 4.496 4.350 -0.000 0.000 0.252 75 T C 0.129 174.872 174.700 0.072 0.000 1.053 75 T CA -0.459 61.680 62.100 0.064 0.000 0.964 75 T CB 0.141 69.035 68.868 0.044 0.000 1.005 75 T HN -0.203 nan 8.240 nan 0.000 0.532 76 D N 3.288 123.761 120.400 0.122 0.000 2.225 76 D HA 0.430 5.070 4.640 -0.000 0.000 0.248 76 D C 0.149 176.527 176.300 0.130 0.000 1.096 76 D CA 0.108 54.160 54.000 0.087 0.000 0.863 76 D CB 1.778 42.672 40.800 0.156 0.000 1.156 76 D HN 0.482 nan 8.370 nan 0.000 0.450 77 T N -0.639 113.902 114.554 -0.022 0.000 2.885 77 T HA 0.677 5.026 4.350 -0.000 0.000 0.285 77 T C -0.740 173.897 174.700 -0.106 0.000 1.019 77 T CA -0.691 61.482 62.100 0.121 0.000 1.010 77 T CB 0.956 69.921 68.868 0.160 0.000 1.022 77 T HN 0.173 nan 8.240 nan 0.000 0.466 78 Y N 0.127 120.615 120.300 0.314 0.000 2.570 78 Y HA 0.797 5.347 4.550 0.000 0.000 0.345 78 Y C 0.275 176.219 175.900 0.073 0.000 1.014 78 Y CA -0.836 57.346 58.100 0.136 0.000 1.063 78 Y CB 2.474 40.935 38.460 0.002 0.000 1.272 78 Y HN 1.222 nan 8.280 nan 0.000 0.477 79 A N 0.304 123.136 122.820 0.019 0.000 2.599 79 A HA 0.688 5.008 4.320 -0.000 0.000 0.290 79 A C -1.986 175.501 177.584 -0.162 0.000 1.101 79 A CA -0.734 51.170 52.037 -0.222 0.000 0.674 79 A CB 1.204 19.752 19.000 -0.753 0.000 1.277 79 A HN 0.826 nan 8.150 nan 0.000 0.419 80 c N 0.759 119.257 118.600 -0.171 0.000 2.364 80 c HA 0.814 5.384 4.570 -0.000 0.000 0.324 80 c C -0.117 173.895 174.090 -0.130 0.000 1.234 80 c CA -0.435 55.820 56.329 -0.124 0.000 1.417 80 c CB 0.340 42.797 42.510 -0.089 0.000 2.101 80 c HN 0.908 nan 8.230 nan 0.000 0.466 81 R N 4.593 125.024 120.500 -0.115 0.000 2.338 81 R HA 0.794 5.134 4.340 -0.000 0.000 0.317 81 R C -1.540 174.710 176.300 -0.083 0.000 0.968 81 R CA -0.317 55.725 56.100 -0.097 0.000 0.849 81 R CB 1.327 31.574 30.300 -0.088 0.000 1.128 81 R HN 0.635 nan 8.270 nan 0.000 0.448 82 V N 4.792 124.659 119.914 -0.078 0.000 2.540 82 V HA 0.396 4.516 4.120 -0.000 0.000 0.302 82 V C -0.608 175.450 176.094 -0.060 0.000 1.035 82 V CA -0.866 61.379 62.300 -0.091 0.000 0.873 82 V CB 1.929 33.674 31.823 -0.129 0.000 0.992 82 V HN 0.747 nan 8.190 nan 0.000 0.428 83 K N 4.191 124.561 120.400 -0.051 0.000 2.274 83 K HA 0.608 4.928 4.320 -0.000 0.000 0.262 83 K C -1.002 175.617 176.600 0.031 0.000 0.961 83 K CA -0.687 55.590 56.287 -0.016 0.000 0.833 83 K CB 1.708 34.193 32.500 -0.025 0.000 1.102 83 K HN 0.807 nan 8.250 nan 0.000 0.436 84 H N 1.977 120.999 119.070 -0.079 0.000 3.026 84 H HA 0.045 4.600 4.556 -0.000 0.000 0.352 84 H C -0.514 174.801 175.328 -0.023 0.000 1.090 84 H CA -0.355 55.652 56.048 -0.068 0.000 1.268 84 H CB 1.661 31.355 29.762 -0.113 0.000 1.816 84 H HN 0.654 nan 8.280 nan 0.000 0.518 85 D N 1.669 121.813 120.400 -0.427 0.000 2.239 85 D HA -0.213 4.427 4.640 -0.000 0.000 0.202 85 D C 1.825 178.042 176.300 -0.138 0.000 0.993 85 D CA 1.916 55.756 54.000 -0.267 0.000 0.874 85 D CB 0.239 40.871 40.800 -0.279 0.000 0.922 85 D HN 0.504 nan 8.370 nan 0.000 0.464 86 S N -0.757 114.901 115.700 -0.071 0.000 2.603 86 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 86 S C 0.625 175.280 174.600 0.091 0.000 0.972 86 S CA 0.111 58.374 58.200 0.104 0.000 0.935 86 S CB -0.256 63.120 63.200 0.292 0.000 0.769 86 S HN 0.147 nan 8.310 nan 0.000 0.536 87 M N 0.138 119.776 119.600 0.063 0.000 2.457 87 M HA 0.618 5.097 4.480 -0.000 0.000 0.300 87 M C 0.748 177.057 176.300 0.015 0.000 1.141 87 M CA -0.471 54.856 55.300 0.045 0.000 0.901 87 M CB 2.168 34.801 32.600 0.055 0.000 1.687 87 M HN 0.043 nan 8.290 nan 0.000 0.449 88 A N 1.189 124.016 122.820 0.012 0.000 1.903 88 A HA 0.117 4.436 4.320 -0.000 0.000 0.213 88 A C 0.594 178.178 177.584 0.001 0.000 1.185 88 A CA 0.990 53.028 52.037 0.002 0.000 0.628 88 A CB 0.174 19.177 19.000 0.004 0.000 0.830 88 A HN 0.766 nan 8.150 nan 0.000 0.446 89 E N 0.477 120.681 120.200 0.007 0.000 2.179 89 E HA 0.444 4.794 4.350 -0.000 0.000 0.275 89 E C -2.702 173.901 176.600 0.005 0.000 0.945 89 E CA -2.257 54.146 56.400 0.005 0.000 0.792 89 E CB 0.637 30.343 29.700 0.010 0.000 1.125 89 E HN 0.117 nan 8.360 nan 0.000 0.397 90 P HA 0.073 nan 4.420 nan 0.000 0.269 90 P C -0.533 176.764 177.300 -0.005 0.000 1.209 90 P CA 0.003 63.098 63.100 -0.007 0.000 0.776 90 P CB 0.607 32.297 31.700 -0.016 0.000 0.876 91 K N 1.216 121.608 120.400 -0.013 0.000 2.235 91 K HA 0.427 4.747 4.320 -0.000 0.000 0.266 91 K C -0.940 175.642 176.600 -0.029 0.000 0.980 91 K CA -0.341 55.941 56.287 -0.009 0.000 0.849 91 K CB 0.671 33.169 32.500 -0.004 0.000 1.098 91 K HN 0.328 nan 8.250 nan 0.000 0.445 92 T N 3.123 117.664 114.554 -0.023 0.000 2.770 92 T HA 0.317 4.667 4.350 -0.000 0.000 0.283 92 T C -0.923 173.745 174.700 -0.054 0.000 0.988 92 T CA -0.598 61.452 62.100 -0.083 0.000 0.957 92 T CB 1.219 70.017 68.868 -0.117 0.000 0.930 92 T HN 0.258 nan 8.240 nan 0.000 0.443 93 V N 4.476 124.339 119.914 -0.085 0.000 2.384 93 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 93 V C -0.861 175.216 176.094 -0.029 0.000 1.020 93 V CA -0.970 61.339 62.300 0.015 0.000 0.850 93 V CB 0.821 32.671 31.823 0.046 0.000 0.987 93 V HN 0.791 nan 8.190 nan 0.000 0.436 94 Y N 2.477 122.833 120.300 0.093 0.000 2.301 94 Y HA 0.273 4.822 4.550 -0.001 0.000 0.325 94 Y C 0.080 176.102 175.900 0.204 0.000 1.203 94 Y CA -0.095 58.084 58.100 0.132 0.000 1.255 94 Y CB 0.922 39.434 38.460 0.088 0.000 1.232 94 Y HN 0.755 nan 8.280 nan 0.000 0.501 95 W N 5.327 126.753 121.300 0.210 0.000 2.446 95 W HA 0.138 4.798 4.660 -0.001 0.000 0.316 95 W C -0.540 176.085 176.519 0.178 0.000 1.376 95 W CA -1.093 56.343 57.345 0.152 0.000 1.300 95 W CB 0.113 29.640 29.460 0.111 0.000 1.351 95 W HN 0.400 nan 8.180 nan 0.000 0.530 96 D N 6.035 126.383 120.400 -0.087 0.000 2.456 96 D HA 0.079 4.718 4.640 -0.000 0.000 0.219 96 D C 1.462 177.467 176.300 -0.491 0.000 1.126 96 D CA -0.364 53.502 54.000 -0.223 0.000 0.890 96 D CB 0.551 41.328 40.800 -0.037 0.000 1.025 96 D HN 0.635 nan 8.370 nan 0.000 0.511 97 R N 1.559 121.559 120.500 -0.834 0.000 2.339 97 R HA 0.050 4.390 4.340 -0.000 0.000 0.199 97 R C -0.393 175.744 176.300 -0.273 0.000 1.018 97 R CA 0.528 56.167 56.100 -0.769 0.000 1.036 97 R CB 0.193 29.878 30.300 -1.025 0.000 0.899 97 R HN 0.051 nan 8.270 nan 0.000 0.473 98 D N 0.698 120.982 120.400 -0.193 0.000 2.894 98 D HA 0.154 4.794 4.640 -0.000 0.000 0.273 98 D C -0.397 175.875 176.300 -0.047 0.000 1.328 98 D CA -0.007 53.939 54.000 -0.090 0.000 0.845 98 D CB 0.454 41.207 40.800 -0.080 0.000 1.072 98 D HN 0.271 nan 8.370 nan 0.000 0.484 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 55.308 55.300 0.013 0.000 0.988 99 M CB 0.000 32.626 32.600 0.043 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411