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 1fg2_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 0.000 176.183 176.117 0.110 0.000 1.063 1 I CA 0.000 61.328 61.300 0.047 0.000 1.566 1 I CB 0.000 38.012 38.000 0.020 0.000 1.214 2 Q N 4.982 124.861 119.800 0.132 0.000 2.386 2 Q HA 0.525 4.869 4.340 0.006 0.000 0.274 2 Q C -1.877 174.251 176.000 0.213 0.000 1.011 2 Q CA -1.248 54.697 55.803 0.238 0.000 0.867 2 Q CB 2.465 31.355 28.738 0.253 0.000 1.409 2 Q HN 0.313 nan 8.270 nan 0.000 0.395 3 K N 1.378 121.940 120.400 0.270 0.000 2.185 3 K HA 0.373 4.697 4.320 0.006 0.000 0.269 3 K C -0.373 176.336 176.600 0.181 0.000 0.987 3 K CA -0.569 55.833 56.287 0.191 0.000 0.865 3 K CB 1.987 34.592 32.500 0.175 0.000 1.090 3 K HN 0.678 nan 8.250 nan 0.000 0.450 4 T N 3.328 117.957 114.554 0.126 0.000 2.884 4 T HA 0.215 4.569 4.350 0.006 0.000 0.298 4 T C -2.143 172.582 174.700 0.042 0.000 0.998 4 T CA -1.642 60.509 62.100 0.084 0.000 1.124 4 T CB 0.468 69.383 68.868 0.080 0.000 0.931 4 T HN 0.321 nan 8.240 nan 0.000 0.531 5 P HA 0.169 nan 4.420 nan 0.000 0.271 5 P C -0.916 176.390 177.300 0.011 0.000 1.216 5 P CA -0.367 62.727 63.100 -0.010 0.000 0.776 5 P CB 0.625 32.204 31.700 -0.200 0.000 0.881 6 Q N 2.226 122.047 119.800 0.035 0.000 2.307 6 Q HA 0.478 4.822 4.340 0.006 0.000 0.262 6 Q C -0.165 175.847 176.000 0.020 0.000 0.961 6 Q CA -0.623 55.196 55.803 0.026 0.000 0.882 6 Q CB 1.370 30.122 28.738 0.024 0.000 1.264 6 Q HN 0.403 nan 8.270 nan 0.000 0.446 7 I N 1.340 121.931 120.570 0.036 0.000 2.562 7 I HA 0.329 4.502 4.170 0.006 0.000 0.301 7 I C 0.016 176.207 176.117 0.123 0.000 1.003 7 I CA -0.381 60.957 61.300 0.064 0.000 1.127 7 I CB 1.704 39.725 38.000 0.036 0.000 1.304 7 I HN 0.289 nan 8.210 nan 0.000 0.446 8 Q N 3.810 123.738 119.800 0.213 0.000 2.285 8 Q HA 0.618 4.962 4.340 0.006 0.000 0.269 8 Q C -1.709 174.538 176.000 0.411 0.000 1.030 8 Q CA -0.691 55.290 55.803 0.297 0.000 0.788 8 Q CB 3.123 32.048 28.738 0.313 0.000 1.266 8 Q HN 0.440 nan 8.270 nan 0.000 0.438 9 V N 4.551 124.694 119.914 0.382 0.000 2.350 9 V HA 0.529 4.652 4.120 0.006 0.000 0.285 9 V C -1.138 175.262 176.094 0.510 0.000 1.014 9 V CA -0.617 61.873 62.300 0.317 0.000 0.831 9 V CB 0.170 32.136 31.823 0.239 0.000 1.000 9 V HN 0.672 nan 8.190 nan 0.000 0.433 10 Y N 1.901 122.287 120.300 0.144 0.000 2.638 10 Y HA 0.809 5.363 4.550 0.005 0.000 0.335 10 Y C -0.146 175.736 175.900 -0.030 0.000 1.155 10 Y CA -1.570 56.657 58.100 0.212 0.000 1.046 10 Y CB 1.071 39.635 38.460 0.174 0.000 1.303 10 Y HN 0.500 nan 8.280 nan 0.000 0.460 11 S N 1.200 116.957 115.700 0.096 0.000 2.616 11 S HA 0.405 4.879 4.470 0.006 0.000 0.277 11 S C 0.868 175.471 174.600 0.004 0.000 1.234 11 S CA -0.508 57.656 58.200 -0.060 0.000 1.028 11 S CB 2.052 65.362 63.200 0.183 0.000 0.988 11 S HN 1.016 nan 8.310 nan 0.000 0.522 12 R N 0.906 121.314 120.500 -0.154 0.000 2.066 12 R HA -0.052 4.292 4.340 0.006 0.000 0.232 12 R C 0.152 176.247 176.300 -0.342 0.000 1.131 12 R CA 1.178 57.100 56.100 -0.297 0.000 0.955 12 R CB -0.180 29.803 30.300 -0.529 0.000 0.851 12 R HN 0.792 nan 8.270 nan 0.000 0.432 13 H N 0.153 119.270 119.070 0.077 0.000 2.567 13 H HA 0.319 4.878 4.556 0.006 0.000 0.345 13 H C -2.293 173.106 175.328 0.117 0.000 1.169 13 H CA -2.863 53.230 56.048 0.075 0.000 1.227 13 H CB 1.148 30.934 29.762 0.039 0.000 1.607 13 H HN 0.155 nan 8.280 nan 0.000 0.534 14 P HA 0.006 nan 4.420 nan 0.000 0.264 14 P C -2.396 175.028 177.300 0.207 0.000 1.193 14 P CA -0.853 62.365 63.100 0.197 0.000 0.763 14 P CB -0.222 31.561 31.700 0.139 0.000 0.810 15 P HA 0.099 nan 4.420 nan 0.000 0.269 15 P C -0.444 176.955 177.300 0.164 0.000 1.209 15 P CA 0.499 63.772 63.100 0.288 0.000 0.776 15 P CB 0.947 32.972 31.700 0.543 0.000 0.876 16 E N 1.946 122.208 120.200 0.104 0.000 2.334 16 E HA 0.136 4.489 4.350 0.006 0.000 0.280 16 E C -0.752 175.865 176.600 0.028 0.000 0.899 16 E CA -0.651 55.783 56.400 0.057 0.000 0.813 16 E CB 0.744 30.462 29.700 0.030 0.000 1.318 16 E HN 0.331 nan 8.360 nan 0.000 0.399 17 N N 2.062 120.790 118.700 0.047 0.000 2.357 17 N HA 0.003 4.747 4.740 0.006 0.000 0.257 17 N C 1.014 176.523 175.510 -0.002 0.000 1.250 17 N CA 1.926 54.997 53.050 0.034 0.000 0.862 17 N CB 1.090 39.608 38.487 0.052 0.000 1.066 17 N HN 0.938 nan 8.380 nan 0.000 0.468 18 G N 1.601 110.385 108.800 -0.026 0.000 2.284 18 G HA2 -0.325 3.639 3.960 0.006 0.000 0.247 18 G HA3 -0.325 3.639 3.960 0.006 0.000 0.247 18 G C 0.279 175.141 174.900 -0.063 0.000 1.012 18 G CA 0.533 45.612 45.100 -0.036 0.000 0.618 18 G HN 0.656 nan 8.290 nan 0.000 0.521 19 K N 1.993 122.349 120.400 -0.074 0.000 2.312 19 K HA 0.498 4.821 4.320 0.006 0.000 0.287 19 K C -2.295 174.221 176.600 -0.141 0.000 1.062 19 K CA -1.830 54.408 56.287 -0.082 0.000 0.934 19 K CB 0.907 33.373 32.500 -0.055 0.000 1.027 19 K HN 0.056 nan 8.250 nan 0.000 0.478 20 P HA -0.003 nan 4.420 nan 0.000 0.266 20 P C -0.897 176.325 177.300 -0.130 0.000 1.193 20 P CA 0.090 63.104 63.100 -0.143 0.000 0.770 20 P CB 0.553 32.209 31.700 -0.073 0.000 0.836 21 N N 1.493 120.090 118.700 -0.171 0.000 3.277 21 N HA 0.478 5.221 4.740 0.006 0.000 0.278 21 N C -1.756 173.841 175.510 0.145 0.000 1.544 21 N CA -0.472 52.568 53.050 -0.017 0.000 0.869 21 N CB 1.100 39.494 38.487 -0.155 0.000 1.584 21 N HN 0.111 nan 8.380 nan 0.000 0.564 22 I N 1.570 122.272 120.570 0.219 0.000 2.533 22 I HA 0.374 4.548 4.170 0.006 0.000 0.290 22 I C -0.860 175.205 176.117 -0.087 0.000 1.056 22 I CA -0.830 60.550 61.300 0.132 0.000 1.057 22 I CB 2.341 40.342 38.000 0.002 0.000 1.240 22 I HN 0.349 nan 8.210 nan 0.000 0.423 23 L N 7.379 128.334 121.223 -0.447 0.000 2.295 23 L HA 0.537 4.881 4.340 0.006 0.000 0.285 23 L C -0.717 175.823 176.870 -0.551 0.000 1.035 23 L CA 0.008 54.304 54.840 -0.907 0.000 0.806 23 L CB 0.827 41.913 42.059 -1.621 0.000 1.214 23 L HN 0.482 nan 8.230 nan 0.000 0.426 24 N N 3.230 121.550 118.700 -0.632 0.000 2.384 24 N HA 0.441 5.184 4.740 0.006 0.000 0.301 24 N C -1.444 173.826 175.510 -0.400 0.000 1.133 24 N CA -0.381 52.348 53.050 -0.535 0.000 0.853 24 N CB 1.948 39.904 38.487 -0.885 0.000 1.241 24 N HN 0.617 nan 8.380 nan 0.000 0.502 25 c N 3.006 121.523 118.600 -0.139 0.000 2.455 25 c HA 0.371 4.944 4.570 0.006 0.000 0.321 25 c C -1.054 173.150 174.090 0.190 0.000 1.102 25 c CA -0.751 55.589 56.329 0.019 0.000 1.413 25 c CB -1.502 41.001 42.510 -0.012 0.000 1.952 25 c HN 0.637 nan 8.230 nan 0.000 0.428 26 Y N 5.453 125.853 120.300 0.166 0.000 2.383 26 Y HA 0.621 5.174 4.550 0.005 0.000 0.344 26 Y C -0.408 175.604 175.900 0.187 0.000 0.986 26 Y CA -0.350 57.883 58.100 0.221 0.000 1.175 26 Y CB 1.111 39.773 38.460 0.336 0.000 1.152 26 Y HN 0.504 nan 8.280 nan 0.000 0.511 27 V N 6.880 126.798 119.914 0.007 0.000 2.378 27 V HA 0.515 4.638 4.120 0.006 0.000 0.288 27 V C -0.078 176.040 176.094 0.040 0.000 1.016 27 V CA -0.363 61.931 62.300 -0.010 0.000 0.840 27 V CB 1.279 33.093 31.823 -0.015 0.000 0.994 27 V HN 0.891 nan 8.190 nan 0.000 0.431 28 T N 1.158 115.703 114.554 -0.016 0.000 2.864 28 T HA 0.626 4.980 4.350 0.006 0.000 0.289 28 T C -0.099 174.686 174.700 0.141 0.000 1.082 28 T CA -0.575 61.533 62.100 0.012 0.000 1.009 28 T CB 1.781 70.479 68.868 -0.283 0.000 1.234 28 T HN 0.355 nan 8.240 nan 0.000 0.526 29 Q N -0.562 119.268 119.800 0.049 0.000 2.494 29 Q HA -0.113 4.230 4.340 0.006 0.000 0.272 29 Q C -0.601 175.478 176.000 0.132 0.000 1.145 29 Q CA 1.076 56.913 55.803 0.057 0.000 0.943 29 Q CB -2.406 26.363 28.738 0.052 0.000 1.338 29 Q HN 0.705 nan 8.270 nan 0.000 0.492 30 F N -2.418 117.573 119.950 0.068 0.000 2.541 30 F HA 0.872 5.402 4.527 0.006 0.000 0.331 30 F C -0.071 175.881 175.800 0.254 0.000 1.057 30 F CA -1.222 56.777 58.000 -0.003 0.000 0.975 30 F CB 1.562 40.352 39.000 -0.349 0.000 1.246 30 F HN 0.066 nan 8.300 nan 0.000 0.484 31 H N -0.293 119.005 119.070 0.379 0.000 3.140 31 H HA 0.393 4.952 4.556 0.005 0.000 0.336 31 H C -3.161 172.467 175.328 0.500 0.000 1.142 31 H CA -1.479 54.821 56.048 0.420 0.000 1.308 31 H CB 2.451 32.382 29.762 0.281 0.000 1.970 31 H HN 0.418 nan 8.280 nan 0.000 0.521 32 P HA 0.076 nan 4.420 nan 0.000 0.273 32 P C -2.094 175.172 177.300 -0.057 0.000 1.250 32 P CA -1.183 61.722 63.100 -0.325 0.000 0.793 32 P CB 0.529 32.139 31.700 -0.150 0.000 1.011 33 P HA -0.188 nan 4.420 nan 0.000 0.222 33 P C 0.414 177.729 177.300 0.025 0.000 1.147 33 P CA 1.319 64.103 63.100 -0.526 0.000 0.790 33 P CB -0.333 30.551 31.700 -1.360 0.000 0.780 34 H N 1.093 120.125 119.070 -0.064 0.000 3.046 34 H HA 0.259 4.818 4.556 0.005 0.000 0.303 34 H C -0.528 174.813 175.328 0.021 0.000 1.002 34 H CA 0.425 56.447 56.048 -0.043 0.000 1.460 34 H CB -0.160 29.542 29.762 -0.099 0.000 1.493 34 H HN 0.061 nan 8.280 nan 0.000 0.559 35 I N 4.771 124.999 120.570 -0.571 0.000 2.775 35 I HA 0.153 4.326 4.170 0.006 0.000 0.295 35 I C -1.149 174.703 176.117 -0.441 0.000 1.287 35 I CA -0.602 60.432 61.300 -0.443 0.000 1.029 35 I CB 2.232 39.920 38.000 -0.519 0.000 1.282 35 I HN 0.605 nan 8.210 nan 0.000 0.426 36 E N 7.481 127.492 120.200 -0.315 0.000 2.113 36 E HA 0.512 4.865 4.350 0.006 0.000 0.273 36 E C -1.172 175.331 176.600 -0.162 0.000 0.924 36 E CA -0.464 55.812 56.400 -0.206 0.000 0.764 36 E CB 1.884 31.506 29.700 -0.130 0.000 1.104 36 E HN 0.378 nan 8.360 nan 0.000 0.406 37 I N 2.763 123.250 120.570 -0.138 0.000 2.406 37 I HA 0.263 4.437 4.170 0.006 0.000 0.290 37 I C -0.233 175.834 176.117 -0.083 0.000 0.999 37 I CA -0.566 60.667 61.300 -0.112 0.000 1.124 37 I CB 1.629 39.568 38.000 -0.103 0.000 1.289 37 I HN 0.348 nan 8.210 nan 0.000 0.441 38 Q N 6.176 125.931 119.800 -0.075 0.000 2.356 38 Q HA 0.623 4.966 4.340 0.006 0.000 0.270 38 Q C -1.312 174.652 176.000 -0.060 0.000 1.058 38 Q CA -0.775 54.991 55.803 -0.062 0.000 0.802 38 Q CB 2.873 31.579 28.738 -0.055 0.000 1.303 38 Q HN 0.577 nan 8.270 nan 0.000 0.444 39 M N 3.807 123.376 119.600 -0.052 0.000 2.364 39 M HA 0.524 5.007 4.480 0.006 0.000 0.334 39 M C -1.149 175.143 176.300 -0.013 0.000 1.107 39 M CA -0.635 54.638 55.300 -0.044 0.000 0.988 39 M CB 1.354 33.915 32.600 -0.065 0.000 1.673 39 M HN 0.430 nan 8.290 nan 0.000 0.441 40 L N 2.355 123.584 121.223 0.010 0.000 2.381 40 L HA 0.600 4.944 4.340 0.006 0.000 0.268 40 L C -0.524 176.360 176.870 0.023 0.000 0.997 40 L CA -0.787 54.063 54.840 0.016 0.000 0.818 40 L CB 2.333 44.388 42.059 -0.006 0.000 1.310 40 L HN 0.621 nan 8.230 nan 0.000 0.416 41 K N 2.935 123.311 120.400 -0.039 0.000 2.394 41 K HA 0.301 4.624 4.320 0.006 0.000 0.260 41 K C -0.352 176.152 176.600 -0.161 0.000 0.967 41 K CA -0.490 55.656 56.287 -0.236 0.000 0.855 41 K CB 0.712 33.127 32.500 -0.142 0.000 1.101 41 K HN 0.653 nan 8.250 nan 0.000 0.433 42 N N 3.274 121.865 118.700 -0.181 0.000 2.716 42 N HA -0.245 4.498 4.740 0.006 0.000 0.250 42 N C 0.580 176.081 175.510 -0.016 0.000 1.033 42 N CA 1.499 54.505 53.050 -0.074 0.000 0.727 42 N CB -1.128 37.313 38.487 -0.077 0.000 0.950 42 N HN 1.113 nan 8.380 nan 0.000 0.541 43 G N -1.206 107.602 108.800 0.014 0.000 2.268 43 G HA2 -0.361 3.603 3.960 0.006 0.000 0.240 43 G HA3 -0.361 3.603 3.960 0.006 0.000 0.240 43 G C 0.070 174.975 174.900 0.008 0.000 1.010 43 G CA 0.784 45.900 45.100 0.027 0.000 0.618 43 G HN 0.640 nan 8.290 nan 0.000 0.516 44 K N 1.098 121.496 120.400 -0.004 0.000 2.098 44 K HA 0.544 4.867 4.320 0.006 0.000 0.258 44 K C 0.452 177.050 176.600 -0.004 0.000 0.973 44 K CA -0.736 55.549 56.287 -0.003 0.000 0.898 44 K CB 0.783 33.281 32.500 -0.003 0.000 1.057 44 K HN 0.147 nan 8.250 nan 0.000 0.447 45 K N 4.235 124.633 120.400 -0.005 0.000 2.451 45 K HA 0.056 4.380 4.320 0.006 0.000 0.280 45 K C -0.459 176.141 176.600 -0.000 0.000 1.020 45 K CA -0.102 56.181 56.287 -0.007 0.000 1.008 45 K CB 0.307 32.799 32.500 -0.012 0.000 0.917 45 K HN 0.503 nan 8.250 nan 0.000 0.478 46 I N 8.580 129.152 120.570 0.004 0.000 2.452 46 I HA 0.032 4.205 4.170 0.006 0.000 0.287 46 I C -0.858 175.257 176.117 -0.004 0.000 1.079 46 I CA -1.739 59.570 61.300 0.015 0.000 1.387 46 I CB 1.014 39.031 38.000 0.029 0.000 1.404 46 I HN 0.747 nan 8.210 nan 0.000 0.522 47 P HA -0.225 nan 4.420 nan 0.000 0.202 47 P C 0.360 177.646 177.300 -0.023 0.000 1.121 47 P CA 1.242 64.337 63.100 -0.009 0.000 0.939 47 P CB 0.153 31.852 31.700 -0.001 0.000 0.761 48 K N 0.754 121.139 120.400 -0.024 0.000 2.310 48 K HA 0.331 4.654 4.320 0.006 0.000 0.290 48 K C -1.156 175.400 176.600 -0.074 0.000 1.077 48 K CA -0.206 56.055 56.287 -0.043 0.000 0.922 48 K CB -0.421 32.058 32.500 -0.035 0.000 1.057 48 K HN -0.095 nan 8.250 nan 0.000 0.479 49 V N 5.146 125.003 119.914 -0.095 0.000 2.483 49 V HA 0.244 4.368 4.120 0.006 0.000 0.297 49 V C -0.485 175.499 176.094 -0.184 0.000 1.027 49 V CA -0.997 61.216 62.300 -0.144 0.000 0.855 49 V CB 1.639 33.398 31.823 -0.108 0.000 0.995 49 V HN 0.695 nan 8.190 nan 0.000 0.424 50 E N 3.909 123.908 120.200 -0.335 0.000 2.360 50 E HA 0.392 4.746 4.350 0.006 0.000 0.269 50 E C -0.633 175.851 176.600 -0.193 0.000 1.022 50 E CA -0.262 55.928 56.400 -0.351 0.000 0.887 50 E CB 1.553 30.770 29.700 -0.805 0.000 0.990 50 E HN 0.482 nan 8.360 nan 0.000 0.426 51 M N 1.849 121.407 119.600 -0.070 0.000 2.197 51 M HA 0.125 4.608 4.480 0.006 0.000 0.301 51 M C -0.381 175.944 176.300 0.042 0.000 0.987 51 M CA -0.345 54.954 55.300 -0.002 0.000 0.921 51 M CB 1.594 34.184 32.600 -0.018 0.000 1.569 51 M HN 0.446 nan 8.290 nan 0.000 0.431 52 S N 2.000 117.752 115.700 0.086 0.000 2.608 52 S HA 0.420 4.894 4.470 0.006 0.000 0.261 52 S C -0.289 174.340 174.600 0.048 0.000 1.314 52 S CA -0.752 57.499 58.200 0.084 0.000 0.992 52 S CB 0.485 63.757 63.200 0.120 0.000 0.935 52 S HN 0.656 nan 8.310 nan 0.000 0.564 53 D N 1.079 121.497 120.400 0.030 0.000 2.283 53 D HA 0.231 4.875 4.640 0.006 0.000 0.248 53 D C 0.420 176.715 176.300 -0.009 0.000 1.072 53 D CA -0.287 53.721 54.000 0.014 0.000 0.929 53 D CB 0.916 41.724 40.800 0.014 0.000 1.182 53 D HN 0.796 nan 8.370 nan 0.000 0.433 54 M N 0.231 119.839 119.600 0.014 0.000 2.261 54 M HA 0.127 4.610 4.480 0.006 0.000 0.350 54 M C -0.787 175.522 176.300 0.015 0.000 1.343 54 M CA 0.906 56.230 55.300 0.039 0.000 1.003 54 M CB 0.224 32.866 32.600 0.070 0.000 1.848 54 M HN -0.008 nan 8.290 nan 0.000 0.456 55 S N 3.815 119.465 115.700 -0.084 0.000 2.550 55 S HA 0.855 5.328 4.470 0.006 0.000 0.270 55 S C -1.203 173.271 174.600 -0.211 0.000 1.145 55 S CA -0.864 57.183 58.200 -0.256 0.000 0.852 55 S CB 1.562 64.414 63.200 -0.581 0.000 1.119 55 S HN 0.772 nan 8.310 nan 0.000 0.465 56 F N -0.716 119.131 119.950 -0.172 0.000 2.603 56 F HA 0.895 5.425 4.527 0.005 0.000 0.317 56 F C -0.257 175.580 175.800 0.061 0.000 1.066 56 F CA -0.836 57.035 58.000 -0.215 0.000 0.941 56 F CB 0.761 39.300 39.000 -0.768 0.000 1.291 56 F HN 0.409 nan 8.300 nan 0.000 0.472 57 S N 0.754 116.640 115.700 0.311 0.000 2.693 57 S HA 0.232 4.705 4.470 0.006 0.000 0.276 57 S C 0.912 175.521 174.600 0.017 0.000 1.192 57 S CA -0.639 57.621 58.200 0.100 0.000 0.994 57 S CB 1.287 64.480 63.200 -0.013 0.000 1.012 57 S HN 0.821 nan 8.310 nan 0.000 0.550 58 K N 0.747 121.072 120.400 -0.126 0.000 2.520 58 K HA -0.156 4.168 4.320 0.006 0.000 0.197 58 K C 0.277 176.610 176.600 -0.444 0.000 1.043 58 K CA 1.657 57.785 56.287 -0.267 0.000 0.944 58 K CB -0.393 31.979 32.500 -0.212 0.000 0.770 58 K HN 0.614 nan 8.250 nan 0.000 0.480 59 D N -1.258 118.962 120.400 -0.299 0.000 2.395 59 D HA -0.070 4.573 4.640 0.006 0.000 0.213 59 D C -0.049 176.153 176.300 -0.164 0.000 1.110 59 D CA -0.330 53.490 54.000 -0.300 0.000 0.835 59 D CB -0.437 40.297 40.800 -0.110 0.000 0.965 59 D HN 0.547 nan 8.370 nan 0.000 0.505 60 W N 0.285 121.554 121.300 -0.052 0.000 1.128 60 W HA -0.282 4.380 4.660 0.003 0.000 0.234 60 W C 0.490 176.790 176.519 -0.366 0.000 0.970 60 W CA 0.356 57.531 57.345 -0.284 0.000 0.378 60 W CB -2.162 27.132 29.460 -0.277 0.000 1.973 60 W HN 0.150 nan 8.180 nan 0.000 1.173 61 S N 1.062 116.769 115.700 0.013 0.000 2.585 61 S HA 0.575 5.048 4.470 0.006 0.000 0.273 61 S C -0.338 174.142 174.600 -0.200 0.000 1.339 61 S CA -0.447 57.730 58.200 -0.038 0.000 1.028 61 S CB 0.857 64.068 63.200 0.018 0.000 0.906 61 S HN 0.074 nan 8.310 nan 0.000 0.528 62 F N 1.225 121.008 119.950 -0.278 0.000 2.403 62 F HA 0.630 5.159 4.527 0.005 0.000 0.326 62 F C 0.100 175.519 175.800 -0.636 0.000 1.081 62 F CA -0.684 57.030 58.000 -0.477 0.000 1.041 62 F CB 1.060 39.599 39.000 -0.767 0.000 1.234 62 F HN 0.767 nan 8.300 nan 0.000 0.503 63 Y N -0.136 120.058 120.300 -0.176 0.000 2.571 63 Y HA 0.815 5.368 4.550 0.005 0.000 0.341 63 Y C -1.857 174.170 175.900 0.212 0.000 1.076 63 Y CA -1.830 56.271 58.100 0.002 0.000 1.029 63 Y CB 1.154 39.578 38.460 -0.061 0.000 1.308 63 Y HN 0.349 nan 8.280 nan 0.000 0.461 64 I N 3.454 124.249 120.570 0.374 0.000 2.722 64 I HA 0.360 4.534 4.170 0.006 0.000 0.295 64 I C -1.623 174.701 176.117 0.344 0.000 1.161 64 I CA -0.731 60.734 61.300 0.277 0.000 1.032 64 I CB 2.273 40.418 38.000 0.241 0.000 1.244 64 I HN 0.746 nan 8.210 nan 0.000 0.421 65 L N 5.686 127.111 121.223 0.336 0.000 2.305 65 L HA 0.850 5.193 4.340 0.006 0.000 0.284 65 L C -0.401 176.600 176.870 0.218 0.000 1.013 65 L CA -0.040 55.016 54.840 0.359 0.000 0.819 65 L CB 1.336 43.594 42.059 0.331 0.000 1.227 65 L HN 0.690 nan 8.230 nan 0.000 0.417 66 A N 4.857 127.771 122.820 0.157 0.000 2.337 66 A HA 0.838 5.161 4.320 0.006 0.000 0.329 66 A C -1.031 176.592 177.584 0.066 0.000 1.146 66 A CA -0.393 51.686 52.037 0.071 0.000 0.800 66 A CB 0.646 19.648 19.000 0.003 0.000 1.220 66 A HN 0.977 nan 8.150 nan 0.000 0.472 67 H N -0.463 118.553 119.070 -0.091 0.000 2.990 67 H HA 0.849 5.408 4.556 0.005 0.000 0.336 67 H C -1.594 173.656 175.328 -0.129 0.000 1.306 67 H CA -0.160 55.797 56.048 -0.151 0.000 1.118 67 H CB 1.594 31.265 29.762 -0.150 0.000 1.856 67 H HN 0.766 nan 8.280 nan 0.000 0.538 68 T N 0.288 114.777 114.554 -0.108 0.000 2.886 68 T HA 0.171 4.525 4.350 0.006 0.000 0.330 68 T C -1.422 173.275 174.700 -0.005 0.000 1.488 68 T CA -0.750 61.277 62.100 -0.121 0.000 1.054 68 T CB 1.552 70.341 68.868 -0.132 0.000 1.348 68 T HN 0.623 nan 8.240 nan 0.000 0.489 69 E N 2.494 122.715 120.200 0.036 0.000 2.414 69 E HA 0.437 4.791 4.350 0.006 0.000 0.263 69 E C -0.561 176.136 176.600 0.162 0.000 1.000 69 E CA 0.184 56.639 56.400 0.093 0.000 0.914 69 E CB 0.500 30.234 29.700 0.056 0.000 0.948 69 E HN 0.512 nan 8.360 nan 0.000 0.444 70 F N -1.276 118.590 119.950 -0.140 0.000 2.688 70 F HA 0.352 4.883 4.527 0.006 0.000 0.308 70 F C -1.489 174.212 175.800 -0.166 0.000 1.117 70 F CA -0.968 56.916 58.000 -0.192 0.000 0.976 70 F CB 1.319 40.054 39.000 -0.441 0.000 1.291 70 F HN 0.043 nan 8.300 nan 0.000 0.439 71 T N 5.250 119.518 114.554 -0.476 0.000 2.864 71 T HA 0.456 4.809 4.350 0.006 0.000 0.310 71 T C -2.848 171.596 174.700 -0.426 0.000 1.040 71 T CA -1.169 60.629 62.100 -0.503 0.000 0.977 71 T CB 1.319 70.078 68.868 -0.182 0.000 0.976 71 T HN 0.488 nan 8.240 nan 0.000 0.459 72 P HA 0.227 nan 4.420 nan 0.000 0.271 72 P C -0.239 177.110 177.300 0.080 0.000 1.216 72 P CA -0.193 62.856 63.100 -0.084 0.000 0.776 72 P CB 0.673 32.396 31.700 0.039 0.000 0.881 73 T N -1.747 112.934 114.554 0.212 0.000 2.930 73 T HA 0.277 4.630 4.350 0.006 0.000 0.290 73 T C 1.219 176.025 174.700 0.177 0.000 1.052 73 T CA -0.719 61.471 62.100 0.149 0.000 1.017 73 T CB 1.481 70.428 68.868 0.131 0.000 1.137 73 T HN 0.402 nan 8.240 nan 0.000 0.511 74 E N 0.402 120.671 120.200 0.116 0.000 2.274 74 E HA -0.071 4.282 4.350 0.006 0.000 0.194 74 E C 1.390 178.049 176.600 0.100 0.000 0.996 74 E CA 0.969 57.430 56.400 0.102 0.000 0.840 74 E CB -0.738 28.999 29.700 0.062 0.000 0.772 74 E HN 0.633 nan 8.360 nan 0.000 0.491 75 T N 1.125 115.737 114.554 0.096 0.000 2.925 75 T HA -0.026 4.327 4.350 0.006 0.000 0.245 75 T C 0.225 174.976 174.700 0.084 0.000 1.025 75 T CA 0.216 62.360 62.100 0.073 0.000 1.149 75 T CB -0.123 68.774 68.868 0.047 0.000 0.866 75 T HN 0.140 nan 8.240 nan 0.000 0.437 76 D N 3.078 123.540 120.400 0.105 0.000 2.525 76 D HA 0.068 4.711 4.640 0.006 0.000 0.235 76 D C 0.321 176.669 176.300 0.080 0.000 1.137 76 D CA 0.655 54.676 54.000 0.036 0.000 0.868 76 D CB 0.677 41.491 40.800 0.024 0.000 1.180 76 D HN 0.393 nan 8.370 nan 0.000 0.465 77 T N -0.203 114.321 114.554 -0.051 0.000 2.807 77 T HA 0.554 4.908 4.350 0.006 0.000 0.279 77 T C -0.584 174.096 174.700 -0.033 0.000 0.993 77 T CA -0.803 61.361 62.100 0.107 0.000 0.970 77 T CB 0.710 69.631 68.868 0.089 0.000 0.950 77 T HN 0.156 nan 8.240 nan 0.000 0.441 78 Y N 1.014 121.534 120.300 0.367 0.000 2.528 78 Y HA 0.802 5.356 4.550 0.006 0.000 0.335 78 Y C 0.483 176.529 175.900 0.243 0.000 1.093 78 Y CA -0.758 57.481 58.100 0.232 0.000 1.134 78 Y CB 2.145 40.645 38.460 0.067 0.000 1.253 78 Y HN 1.188 nan 8.280 nan 0.000 0.478 79 A N 0.189 123.136 122.820 0.212 0.000 2.601 79 A HA 0.632 4.955 4.320 0.006 0.000 0.291 79 A C -1.972 175.582 177.584 -0.050 0.000 1.075 79 A CA -0.734 51.308 52.037 0.008 0.000 0.671 79 A CB 1.031 19.858 19.000 -0.290 0.000 1.277 79 A HN 0.812 nan 8.150 nan 0.000 0.417 80 c N 0.845 119.386 118.600 -0.099 0.000 2.369 80 c HA 0.838 5.411 4.570 0.006 0.000 0.322 80 c C -0.072 173.952 174.090 -0.110 0.000 1.258 80 c CA -0.447 55.833 56.329 -0.082 0.000 1.487 80 c CB 0.520 43.002 42.510 -0.047 0.000 2.165 80 c HN 0.896 nan 8.230 nan 0.000 0.483 81 R N 4.848 125.292 120.500 -0.095 0.000 2.343 81 R HA 0.751 5.094 4.340 0.006 0.000 0.320 81 R C -1.623 174.628 176.300 -0.082 0.000 0.956 81 R CA -0.314 55.731 56.100 -0.091 0.000 0.836 81 R CB 1.310 31.562 30.300 -0.080 0.000 1.151 81 R HN 0.642 nan 8.270 nan 0.000 0.450 82 V N 4.686 124.552 119.914 -0.082 0.000 2.513 82 V HA 0.385 4.509 4.120 0.006 0.000 0.299 82 V C -0.412 175.640 176.094 -0.071 0.000 1.035 82 V CA -0.731 61.510 62.300 -0.098 0.000 0.889 82 V CB 1.779 33.528 31.823 -0.124 0.000 0.988 82 V HN 0.692 nan 8.190 nan 0.000 0.440 83 K N 4.241 124.596 120.400 -0.075 0.000 2.413 83 K HA 0.505 4.828 4.320 0.006 0.000 0.257 83 K C -1.282 175.314 176.600 -0.007 0.000 0.946 83 K CA -0.561 55.705 56.287 -0.034 0.000 0.823 83 K CB 1.042 33.521 32.500 -0.035 0.000 1.109 83 K HN 0.945 nan 8.250 nan 0.000 0.427 84 H N 3.246 122.266 119.070 -0.084 0.000 2.930 84 H HA 0.125 4.684 4.556 0.005 0.000 0.371 84 H C -0.234 175.097 175.328 0.007 0.000 1.169 84 H CA -0.463 55.543 56.048 -0.069 0.000 1.157 84 H CB 2.105 31.795 29.762 -0.120 0.000 1.789 84 H HN 0.765 nan 8.280 nan 0.000 0.547 85 D N 1.743 121.807 120.400 -0.560 0.000 2.271 85 D HA -0.164 4.479 4.640 0.006 0.000 0.207 85 D C 1.731 177.962 176.300 -0.115 0.000 0.983 85 D CA 1.772 55.596 54.000 -0.292 0.000 0.878 85 D CB 0.139 40.758 40.800 -0.301 0.000 0.920 85 D HN 0.552 nan 8.370 nan 0.000 0.479 86 S N -0.804 114.916 115.700 0.034 0.000 2.561 86 S HA 0.010 4.484 4.470 0.006 0.000 0.225 86 S C 0.891 175.575 174.600 0.139 0.000 0.977 86 S CA -0.051 58.269 58.200 0.199 0.000 0.926 86 S CB -0.017 63.423 63.200 0.401 0.000 0.769 86 S HN 0.080 nan 8.310 nan 0.000 0.533 87 M N 0.866 120.530 119.600 0.108 0.000 2.253 87 M HA 0.597 5.080 4.480 0.006 0.000 0.314 87 M C 1.069 177.390 176.300 0.036 0.000 1.019 87 M CA -0.408 54.933 55.300 0.069 0.000 0.932 87 M CB 2.030 34.671 32.600 0.067 0.000 1.606 87 M HN 0.089 nan 8.290 nan 0.000 0.430 88 A N 2.007 124.843 122.820 0.028 0.000 1.883 88 A HA -0.040 4.284 4.320 0.006 0.000 0.217 88 A C 0.849 178.440 177.584 0.012 0.000 1.186 88 A CA 1.561 53.608 52.037 0.016 0.000 0.624 88 A CB -0.022 18.987 19.000 0.016 0.000 0.822 88 A HN 0.762 nan 8.150 nan 0.000 0.444 89 E N -1.145 119.064 120.200 0.015 0.000 2.281 89 E HA 0.511 4.864 4.350 0.006 0.000 0.262 89 E C -2.856 173.749 176.600 0.008 0.000 0.933 89 E CA -2.420 53.985 56.400 0.010 0.000 0.809 89 E CB 0.629 30.335 29.700 0.010 0.000 1.242 89 E HN 0.043 nan 8.360 nan 0.000 0.418 90 P HA 0.235 nan 4.420 nan 0.000 0.280 90 P C -0.646 176.645 177.300 -0.015 0.000 1.244 90 P CA -0.298 62.795 63.100 -0.011 0.000 0.784 90 P CB 0.717 32.404 31.700 -0.021 0.000 0.913 91 K N 1.450 121.837 120.400 -0.022 0.000 2.143 91 K HA 0.487 4.810 4.320 0.006 0.000 0.272 91 K C -0.739 175.826 176.600 -0.057 0.000 1.001 91 K CA -0.269 56.002 56.287 -0.025 0.000 0.915 91 K CB 0.550 33.041 32.500 -0.015 0.000 1.047 91 K HN 0.335 nan 8.250 nan 0.000 0.458 92 T N 2.851 117.358 114.554 -0.079 0.000 2.809 92 T HA 0.304 4.657 4.350 0.006 0.000 0.284 92 T C -1.488 173.082 174.700 -0.217 0.000 0.992 92 T CA -0.720 61.275 62.100 -0.175 0.000 0.957 92 T CB 1.284 70.021 68.868 -0.220 0.000 0.942 92 T HN 0.433 nan 8.240 nan 0.000 0.439 93 V N 4.614 124.394 119.914 -0.223 0.000 2.540 93 V HA 0.686 4.810 4.120 0.006 0.000 0.302 93 V C -1.563 174.414 176.094 -0.195 0.000 1.035 93 V CA -0.759 61.462 62.300 -0.131 0.000 0.873 93 V CB 0.941 32.767 31.823 0.006 0.000 0.992 93 V HN 0.811 nan 8.190 nan 0.000 0.428 94 Y N 4.283 124.646 120.300 0.105 0.000 2.307 94 Y HA 0.412 4.966 4.550 0.006 0.000 0.324 94 Y C 0.040 176.068 175.900 0.213 0.000 1.238 94 Y CA 0.125 58.314 58.100 0.148 0.000 1.280 94 Y CB 0.937 39.461 38.460 0.106 0.000 1.248 94 Y HN 0.875 nan 8.280 nan 0.000 0.508 95 W N 4.391 125.834 121.300 0.239 0.000 2.266 95 W HA 0.199 4.862 4.660 0.006 0.000 0.317 95 W C -0.744 175.888 176.519 0.188 0.000 1.310 95 W CA -0.824 56.624 57.345 0.172 0.000 1.207 95 W CB 0.530 30.074 29.460 0.140 0.000 1.199 95 W HN 0.395 nan 8.180 nan 0.000 0.544 96 D N 6.206 126.395 120.400 -0.352 0.000 2.453 96 D HA 0.109 4.752 4.640 0.006 0.000 0.238 96 D C 1.417 177.199 176.300 -0.863 0.000 1.088 96 D CA -0.453 53.269 54.000 -0.464 0.000 0.854 96 D CB 0.955 41.662 40.800 -0.155 0.000 1.076 96 D HN 0.702 nan 8.370 nan 0.000 0.533 97 R N 2.314 122.030 120.500 -1.306 0.000 2.211 97 R HA -0.128 4.215 4.340 0.006 0.000 0.240 97 R C 0.136 176.270 176.300 -0.275 0.000 1.144 97 R CA 1.239 56.731 56.100 -1.012 0.000 0.992 97 R CB -0.042 29.759 30.300 -0.832 0.000 0.869 97 R HN 0.123 nan 8.270 nan 0.000 0.462 98 D N -0.181 120.082 120.400 -0.229 0.000 2.339 98 D HA 0.195 4.838 4.640 0.006 0.000 0.217 98 D C 0.171 176.449 176.300 -0.037 0.000 1.050 98 D CA 0.585 54.533 54.000 -0.086 0.000 0.856 98 D CB 0.335 41.088 40.800 -0.078 0.000 0.922 98 D HN 0.251 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.582 119.600 -0.030 0.000 2.572 99 M HA 0.000 4.483 4.480 0.006 0.000 0.227 99 M CA 0.000 55.314 55.300 0.024 0.000 0.988 99 M CB 0.000 32.607 32.600 0.012 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411