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 1ed3_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NFLNcYVSQF HPPQIEIELL KNGKKIPNIE DATA SEQUENCE MSDLSFSKDW SFYILAHTEF TPTETDVYAc RVKHVTLKEP KTVTWDRDM 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 0.000 176.113 176.117 -0.006 0.000 1.063 1 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 1 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 2 Q N 3.238 123.071 119.800 0.055 0.000 2.394 2 Q HA 0.454 4.794 4.340 -0.000 0.000 0.248 2 Q C -0.577 175.513 176.000 0.150 0.000 0.992 2 Q CA 0.685 56.571 55.803 0.139 0.000 0.888 2 Q CB 0.585 29.419 28.738 0.159 0.000 1.257 2 Q HN 0.148 nan 8.270 nan 0.000 0.462 3 K N 1.119 121.657 120.400 0.230 0.000 2.426 3 K HA 0.378 4.698 4.320 -0.000 0.000 0.254 3 K C -0.840 175.877 176.600 0.196 0.000 0.936 3 K CA -0.570 55.829 56.287 0.186 0.000 0.801 3 K CB 1.820 34.422 32.500 0.170 0.000 1.139 3 K HN 0.457 nan 8.250 nan 0.000 0.424 4 T N 5.154 119.790 114.554 0.137 0.000 2.916 4 T HA 0.117 4.467 4.350 -0.000 0.000 0.303 4 T C -2.085 172.648 174.700 0.055 0.000 1.025 4 T CA -0.885 61.269 62.100 0.090 0.000 1.142 4 T CB 0.327 69.244 68.868 0.081 0.000 0.947 4 T HN 0.382 nan 8.240 nan 0.000 0.544 5 P HA 0.118 nan 4.420 nan 0.000 0.271 5 P C -0.577 176.729 177.300 0.009 0.000 1.216 5 P CA -0.478 62.610 63.100 -0.020 0.000 0.776 5 P CB 0.760 32.265 31.700 -0.326 0.000 0.881 6 Q N 1.874 121.702 119.800 0.047 0.000 2.235 6 Q HA 0.572 4.912 4.340 -0.000 0.000 0.256 6 Q C -0.283 175.722 176.000 0.007 0.000 0.951 6 Q CA -0.731 55.092 55.803 0.033 0.000 0.890 6 Q CB 1.750 30.516 28.738 0.047 0.000 1.279 6 Q HN 0.476 nan 8.270 nan 0.000 0.444 7 I N 1.525 122.118 120.570 0.040 0.000 2.619 7 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 7 I C -0.685 175.519 176.117 0.145 0.000 1.100 7 I CA -0.554 60.787 61.300 0.068 0.000 1.043 7 I CB 2.291 40.320 38.000 0.048 0.000 1.239 7 I HN 0.316 nan 8.210 nan 0.000 0.420 8 Q N 4.972 124.919 119.800 0.244 0.000 2.275 8 Q HA 0.506 4.846 4.340 -0.000 0.000 0.266 8 Q C -1.483 174.805 176.000 0.480 0.000 1.002 8 Q CA -0.698 55.306 55.803 0.335 0.000 0.761 8 Q CB 3.291 32.225 28.738 0.327 0.000 1.255 8 Q HN 0.386 nan 8.270 nan 0.000 0.446 9 V N 4.188 124.349 119.914 0.412 0.000 2.370 9 V HA 0.569 4.689 4.120 -0.000 0.000 0.279 9 V C -0.823 175.608 176.094 0.561 0.000 1.029 9 V CA -0.471 62.041 62.300 0.354 0.000 0.870 9 V CB -0.233 31.766 31.823 0.295 0.000 0.984 9 V HN 0.704 nan 8.190 nan 0.000 0.451 10 Y N 1.858 122.234 120.300 0.128 0.000 2.750 10 Y HA 0.772 5.322 4.550 -0.000 0.000 0.335 10 Y C -0.335 175.550 175.900 -0.025 0.000 1.252 10 Y CA -1.458 56.767 58.100 0.208 0.000 1.064 10 Y CB 0.970 39.551 38.460 0.202 0.000 1.321 10 Y HN 0.511 nan 8.280 nan 0.000 0.451 11 S N 0.323 116.158 115.700 0.225 0.000 2.608 11 S HA 0.471 4.941 4.470 -0.000 0.000 0.291 11 S C 0.660 175.336 174.600 0.128 0.000 1.146 11 S CA -0.530 57.718 58.200 0.081 0.000 1.043 11 S CB 2.255 65.620 63.200 0.274 0.000 1.037 11 S HN 0.978 nan 8.310 nan 0.000 0.520 12 R N 0.698 121.184 120.500 -0.024 0.000 2.081 12 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 12 R C 0.183 176.350 176.300 -0.222 0.000 1.131 12 R CA 1.478 57.447 56.100 -0.217 0.000 0.960 12 R CB -0.120 29.862 30.300 -0.530 0.000 0.856 12 R HN 0.779 nan 8.270 nan 0.000 0.436 13 H N -0.969 118.184 119.070 0.138 0.000 2.621 13 H HA 0.348 4.904 4.556 -0.000 0.000 0.360 13 H C -2.369 173.047 175.328 0.147 0.000 1.163 13 H CA -3.104 53.013 56.048 0.116 0.000 1.194 13 H CB 1.212 31.029 29.762 0.091 0.000 1.649 13 H HN -0.058 nan 8.280 nan 0.000 0.532 14 P HA -0.015 nan 4.420 nan 0.000 0.260 14 P C -2.204 175.217 177.300 0.202 0.000 1.185 14 P CA -0.592 62.628 63.100 0.200 0.000 0.763 14 P CB -0.174 31.605 31.700 0.131 0.000 0.776 15 P HA 0.040 nan 4.420 nan 0.000 0.267 15 P C -0.537 176.845 177.300 0.135 0.000 1.200 15 P CA 0.531 63.777 63.100 0.243 0.000 0.772 15 P CB 1.003 32.941 31.700 0.396 0.000 0.855 16 E N 1.452 121.708 120.200 0.092 0.000 2.334 16 E HA 0.159 4.508 4.350 -0.000 0.000 0.280 16 E C -0.793 175.825 176.600 0.031 0.000 0.899 16 E CA -0.743 55.687 56.400 0.049 0.000 0.813 16 E CB 0.933 30.648 29.700 0.025 0.000 1.318 16 E HN 0.370 nan 8.360 nan 0.000 0.399 17 N N 0.879 119.606 118.700 0.045 0.000 2.357 17 N HA 0.042 4.782 4.740 -0.000 0.000 0.257 17 N C 1.080 176.596 175.510 0.009 0.000 1.250 17 N CA 1.746 54.820 53.050 0.040 0.000 0.862 17 N CB 0.895 39.413 38.487 0.051 0.000 1.066 17 N HN 0.916 nan 8.380 nan 0.000 0.468 18 G N 1.083 109.878 108.800 -0.009 0.000 2.195 18 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 18 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 18 G C 0.211 175.081 174.900 -0.050 0.000 0.984 18 G CA 0.285 45.372 45.100 -0.022 0.000 0.633 18 G HN 0.630 nan 8.290 nan 0.000 0.525 19 K N 1.362 121.720 120.400 -0.070 0.000 2.307 19 K HA 0.552 4.872 4.320 -0.000 0.000 0.263 19 K C -2.547 173.964 176.600 -0.148 0.000 0.973 19 K CA -2.346 53.892 56.287 -0.082 0.000 0.846 19 K CB 1.603 34.073 32.500 -0.050 0.000 1.100 19 K HN -0.060 nan 8.250 nan 0.000 0.438 20 P HA -0.082 nan 4.420 nan 0.000 0.259 20 P C -0.963 176.209 177.300 -0.213 0.000 1.163 20 P CA 0.331 63.304 63.100 -0.211 0.000 0.760 20 P CB 0.448 32.063 31.700 -0.142 0.000 0.762 21 N N 1.932 120.391 118.700 -0.400 0.000 3.343 21 N HA 0.529 5.269 4.740 -0.000 0.000 0.330 21 N C -1.559 173.809 175.510 -0.237 0.000 1.560 21 N CA -0.496 52.418 53.050 -0.228 0.000 0.752 21 N CB 1.024 39.307 38.487 -0.340 0.000 1.863 21 N HN 0.030 nan 8.380 nan 0.000 0.636 22 F N 1.044 121.005 119.950 0.019 0.000 2.536 22 F HA 0.435 4.962 4.527 -0.000 0.000 0.322 22 F C -0.199 175.629 175.800 0.047 0.000 1.144 22 F CA -0.726 57.321 58.000 0.078 0.000 0.924 22 F CB 1.495 40.456 39.000 -0.065 0.000 1.181 22 F HN 0.177 nan 8.300 nan 0.000 0.438 23 L N 5.185 126.418 121.223 0.016 0.000 2.265 23 L HA 0.528 4.868 4.340 -0.000 0.000 0.288 23 L C -0.841 175.825 176.870 -0.341 0.000 1.058 23 L CA -0.128 54.401 54.840 -0.517 0.000 0.809 23 L CB 0.180 41.522 42.059 -1.196 0.000 1.179 23 L HN 0.450 nan 8.230 nan 0.000 0.429 24 N N 3.575 121.982 118.700 -0.488 0.000 2.370 24 N HA 0.445 5.185 4.740 -0.000 0.000 0.303 24 N C -1.415 173.863 175.510 -0.388 0.000 1.103 24 N CA -0.354 52.410 53.050 -0.477 0.000 0.848 24 N CB 1.877 39.825 38.487 -0.900 0.000 1.235 24 N HN 0.630 nan 8.380 nan 0.000 0.496 25 c N 3.316 121.844 118.600 -0.121 0.000 2.407 25 c HA 0.396 4.966 4.570 -0.000 0.000 0.328 25 c C -1.104 173.104 174.090 0.198 0.000 1.137 25 c CA -0.772 55.580 56.329 0.038 0.000 1.390 25 c CB -1.399 41.123 42.510 0.020 0.000 1.989 25 c HN 0.664 nan 8.230 nan 0.000 0.432 26 Y N 5.973 126.384 120.300 0.184 0.000 2.404 26 Y HA 0.615 5.165 4.550 -0.000 0.000 0.344 26 Y C -0.464 175.560 175.900 0.206 0.000 0.970 26 Y CA -0.416 57.826 58.100 0.236 0.000 1.180 26 Y CB 0.936 39.606 38.460 0.350 0.000 1.138 26 Y HN 0.514 nan 8.280 nan 0.000 0.510 27 V N 6.891 126.728 119.914 -0.128 0.000 2.384 27 V HA 0.628 4.748 4.120 -0.000 0.000 0.287 27 V C -0.340 175.743 176.094 -0.019 0.000 1.020 27 V CA -0.223 62.003 62.300 -0.123 0.000 0.850 27 V CB 0.793 32.541 31.823 -0.126 0.000 0.987 27 V HN 0.860 nan 8.190 nan 0.000 0.436 28 S N 2.697 118.401 115.700 0.006 0.000 2.794 28 S HA 0.590 5.060 4.470 -0.000 0.000 0.299 28 S C -0.343 174.428 174.600 0.286 0.000 1.179 28 S CA -0.764 57.535 58.200 0.164 0.000 0.838 28 S CB 1.669 64.735 63.200 -0.224 0.000 1.206 28 S HN 0.692 nan 8.310 nan 0.000 0.523 29 Q N -0.487 119.399 119.800 0.143 0.000 2.480 29 Q HA -0.197 4.143 4.340 -0.000 0.000 0.265 29 Q C -0.672 175.436 176.000 0.180 0.000 1.072 29 Q CA 1.186 57.059 55.803 0.117 0.000 1.018 29 Q CB -2.317 26.483 28.738 0.103 0.000 1.433 29 Q HN 0.668 nan 8.270 nan 0.000 0.513 30 F N -2.213 117.789 119.950 0.087 0.000 2.541 30 F HA 0.912 5.439 4.527 0.000 0.000 0.331 30 F C 0.011 175.985 175.800 0.290 0.000 1.057 30 F CA -1.238 56.790 58.000 0.046 0.000 0.975 30 F CB 1.504 40.366 39.000 -0.229 0.000 1.246 30 F HN 0.037 nan 8.300 nan 0.000 0.484 31 H N 0.573 119.863 119.070 0.367 0.000 3.136 31 H HA 0.255 4.811 4.556 -0.000 0.000 0.313 31 H C -3.191 172.400 175.328 0.437 0.000 1.103 31 H CA -1.342 54.951 56.048 0.408 0.000 1.437 31 H CB 2.655 32.550 29.762 0.222 0.000 2.063 31 H HN 0.533 nan 8.280 nan 0.000 0.495 32 P HA 0.093 nan 4.420 nan 0.000 0.274 32 P C -2.211 175.181 177.300 0.153 0.000 1.264 32 P CA -0.805 62.409 63.100 0.190 0.000 0.795 32 P CB 0.751 32.531 31.700 0.133 0.000 1.064 33 P HA -0.048 nan 4.420 nan 0.000 0.227 33 P C 0.332 177.622 177.300 -0.017 0.000 1.161 33 P CA 1.005 63.855 63.100 -0.417 0.000 0.788 33 P CB 0.072 30.985 31.700 -1.312 0.000 0.822 34 Q N 1.456 121.243 119.800 -0.021 0.000 2.263 34 Q HA 0.257 4.597 4.340 -0.000 0.000 0.289 34 Q C 0.211 176.257 176.000 0.076 0.000 1.061 34 Q CA 0.593 56.395 55.803 -0.003 0.000 0.927 34 Q CB 0.654 29.367 28.738 -0.041 0.000 1.154 34 Q HN 0.300 nan 8.270 nan 0.000 0.378 35 I N 0.354 120.939 120.570 0.025 0.000 2.947 35 I HA 0.223 4.393 4.170 -0.000 0.000 0.301 35 I C -1.614 174.473 176.117 -0.050 0.000 1.453 35 I CA -0.598 60.694 61.300 -0.012 0.000 0.984 35 I CB 2.414 40.319 38.000 -0.157 0.000 1.333 35 I HN 0.613 nan 8.210 nan 0.000 0.475 36 E N 5.970 126.133 120.200 -0.062 0.000 2.224 36 E HA 0.617 4.967 4.350 -0.000 0.000 0.265 36 E C -1.448 175.113 176.600 -0.065 0.000 0.878 36 E CA -0.420 55.949 56.400 -0.052 0.000 0.759 36 E CB 2.537 32.215 29.700 -0.036 0.000 1.164 36 E HN 0.344 nan 8.360 nan 0.000 0.414 37 I N 2.623 123.160 120.570 -0.055 0.000 2.436 37 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 37 I C -0.542 175.554 176.117 -0.034 0.000 1.010 37 I CA -0.595 60.675 61.300 -0.050 0.000 1.098 37 I CB 1.720 39.693 38.000 -0.045 0.000 1.266 37 I HN 0.387 nan 8.210 nan 0.000 0.434 38 E N 6.902 127.084 120.200 -0.030 0.000 2.275 38 E HA 0.527 4.877 4.350 -0.000 0.000 0.270 38 E C -1.401 175.184 176.600 -0.025 0.000 0.882 38 E CA -0.835 55.548 56.400 -0.028 0.000 0.758 38 E CB 2.896 32.581 29.700 -0.025 0.000 1.195 38 E HN 0.418 nan 8.360 nan 0.000 0.419 39 L N 3.362 124.566 121.223 -0.031 0.000 2.292 39 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 39 L C -0.389 176.472 176.870 -0.015 0.000 1.065 39 L CA -0.649 54.174 54.840 -0.029 0.000 0.806 39 L CB 0.335 42.357 42.059 -0.062 0.000 1.175 39 L HN 0.345 nan 8.230 nan 0.000 0.431 40 L N 3.729 124.950 121.223 -0.003 0.000 2.329 40 L HA 0.509 4.849 4.340 -0.000 0.000 0.279 40 L C -0.170 176.647 176.870 -0.087 0.000 1.014 40 L CA -0.580 54.242 54.840 -0.030 0.000 0.814 40 L CB 1.938 43.981 42.059 -0.027 0.000 1.257 40 L HN 0.539 nan 8.230 nan 0.000 0.424 41 K N 3.948 124.255 120.400 -0.155 0.000 2.404 41 K HA 0.249 4.569 4.320 -0.000 0.000 0.257 41 K C -0.608 175.836 176.600 -0.260 0.000 1.026 41 K CA -0.416 55.644 56.287 -0.378 0.000 0.951 41 K CB 0.395 32.736 32.500 -0.265 0.000 1.203 41 K HN 0.643 nan 8.250 nan 0.000 0.446 42 N N 3.469 122.011 118.700 -0.263 0.000 2.708 42 N HA -0.204 4.536 4.740 -0.000 0.000 0.255 42 N C 0.593 176.050 175.510 -0.087 0.000 1.046 42 N CA 1.245 54.209 53.050 -0.144 0.000 0.715 42 N CB -1.170 37.242 38.487 -0.124 0.000 0.895 42 N HN 1.108 nan 8.380 nan 0.000 0.545 43 G N -1.244 107.514 108.800 -0.070 0.000 2.562 43 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.241 43 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.241 43 G C 0.387 175.261 174.900 -0.042 0.000 1.120 43 G CA 1.308 46.382 45.100 -0.043 0.000 0.673 43 G HN 0.496 nan 8.290 nan 0.000 0.519 44 K N 1.620 121.988 120.400 -0.052 0.000 2.237 44 K HA 0.511 4.831 4.320 -0.000 0.000 0.270 44 K C 0.659 177.233 176.600 -0.043 0.000 1.015 44 K CA 0.075 56.336 56.287 -0.042 0.000 0.949 44 K CB 0.787 33.263 32.500 -0.041 0.000 0.976 44 K HN 0.719 nan 8.250 nan 0.000 0.472 45 K N 2.477 122.858 120.400 -0.031 0.000 2.201 45 K HA 0.311 4.631 4.320 -0.000 0.000 0.278 45 K C -0.482 176.103 176.600 -0.024 0.000 1.027 45 K CA -0.349 55.922 56.287 -0.027 0.000 0.909 45 K CB 0.644 33.130 32.500 -0.023 0.000 1.062 45 K HN 0.379 nan 8.250 nan 0.000 0.465 46 I N 5.851 126.408 120.570 -0.021 0.000 2.533 46 I HA 0.008 4.177 4.170 -0.000 0.000 0.284 46 I C -0.978 175.126 176.117 -0.022 0.000 1.109 46 I CA -1.792 59.499 61.300 -0.014 0.000 1.412 46 I CB 0.841 38.836 38.000 -0.007 0.000 1.396 46 I HN 0.747 nan 8.210 nan 0.000 0.543 47 P HA -0.154 nan 4.420 nan 0.000 0.208 47 P C 0.042 177.324 177.300 -0.029 0.000 1.200 47 P CA 1.332 64.419 63.100 -0.022 0.000 0.924 47 P CB -0.140 31.551 31.700 -0.016 0.000 0.774 48 N N 1.795 120.476 118.700 -0.031 0.000 3.034 48 N HA 0.157 4.896 4.740 -0.000 0.000 0.265 48 N C 0.296 175.767 175.510 -0.064 0.000 1.166 48 N CA -0.506 52.519 53.050 -0.041 0.000 1.081 48 N CB -0.612 37.855 38.487 -0.032 0.000 1.378 48 N HN 0.332 nan 8.380 nan 0.000 0.520 49 I N -2.410 118.113 120.570 -0.078 0.000 2.566 49 I HA 0.485 4.655 4.170 -0.000 0.000 0.303 49 I C -0.035 175.980 176.117 -0.169 0.000 0.983 49 I CA -0.876 60.349 61.300 -0.125 0.000 1.235 49 I CB 1.259 39.195 38.000 -0.108 0.000 1.386 49 I HN -0.052 nan 8.210 nan 0.000 0.494 50 E N 4.802 124.804 120.200 -0.330 0.000 2.266 50 E HA 0.441 4.791 4.350 -0.000 0.000 0.277 50 E C -1.151 175.277 176.600 -0.287 0.000 1.018 50 E CA -0.484 55.671 56.400 -0.408 0.000 0.840 50 E CB 2.121 31.316 29.700 -0.842 0.000 1.082 50 E HN 0.641 nan 8.360 nan 0.000 0.395 51 M N 2.079 121.635 119.600 -0.073 0.000 2.183 51 M HA 0.119 4.599 4.480 -0.000 0.000 0.277 51 M C -0.401 175.960 176.300 0.102 0.000 0.995 51 M CA -0.442 54.885 55.300 0.044 0.000 0.969 51 M CB 1.565 34.177 32.600 0.020 0.000 1.659 51 M HN 0.505 nan 8.290 nan 0.000 0.462 52 S N 3.018 118.820 115.700 0.169 0.000 2.566 52 S HA 0.162 4.632 4.470 -0.000 0.000 0.280 52 S C -0.220 174.441 174.600 0.102 0.000 1.343 52 S CA -0.247 58.042 58.200 0.148 0.000 1.036 52 S CB 0.427 63.737 63.200 0.183 0.000 0.866 52 S HN 0.690 nan 8.310 nan 0.000 0.526 53 D N 1.032 121.476 120.400 0.074 0.000 2.357 53 D HA 0.198 4.838 4.640 -0.000 0.000 0.242 53 D C 0.498 176.815 176.300 0.029 0.000 1.153 53 D CA -0.390 53.636 54.000 0.044 0.000 0.918 53 D CB 0.316 41.135 40.800 0.031 0.000 1.181 53 D HN 0.497 nan 8.370 nan 0.000 0.435 54 L N 1.080 122.311 121.223 0.013 0.000 2.536 54 L HA -0.028 4.312 4.340 -0.000 0.000 0.294 54 L C 0.014 176.854 176.870 -0.049 0.000 1.257 54 L CA 1.189 56.026 54.840 -0.006 0.000 0.850 54 L CB 0.144 42.192 42.059 -0.018 0.000 1.105 54 L HN 0.347 nan 8.230 nan 0.000 0.517 55 S N 1.933 117.548 115.700 -0.141 0.000 2.587 55 S HA 0.749 5.219 4.470 -0.000 0.000 0.269 55 S C -1.382 172.996 174.600 -0.370 0.000 1.154 55 S CA -0.418 57.559 58.200 -0.372 0.000 0.824 55 S CB 1.552 64.339 63.200 -0.689 0.000 1.118 55 S HN 0.558 nan 8.310 nan 0.000 0.462 56 F N -0.809 118.932 119.950 -0.348 0.000 2.608 56 F HA 0.843 5.370 4.527 -0.000 0.000 0.309 56 F C -0.274 175.540 175.800 0.024 0.000 1.103 56 F CA -0.839 56.993 58.000 -0.279 0.000 0.954 56 F CB 0.539 39.200 39.000 -0.565 0.000 1.267 56 F HN 0.437 nan 8.300 nan 0.000 0.444 57 S N 1.553 117.479 115.700 0.377 0.000 2.641 57 S HA 0.247 4.717 4.470 -0.000 0.000 0.261 57 S C 0.944 175.588 174.600 0.073 0.000 1.257 57 S CA -0.810 57.525 58.200 0.224 0.000 0.983 57 S CB 0.839 64.130 63.200 0.151 0.000 0.990 57 S HN 0.763 nan 8.310 nan 0.000 0.572 58 K N 0.834 121.193 120.400 -0.069 0.000 2.280 58 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 58 K C 0.829 177.159 176.600 -0.451 0.000 1.047 58 K CA 1.342 57.486 56.287 -0.239 0.000 0.942 58 K CB -0.213 32.176 32.500 -0.185 0.000 0.739 58 K HN 0.621 nan 8.250 nan 0.000 0.457 59 D N -1.584 118.646 120.400 -0.282 0.000 2.325 59 D HA -0.103 4.537 4.640 -0.000 0.000 0.225 59 D C -0.108 176.093 176.300 -0.165 0.000 1.096 59 D CA -0.153 53.680 54.000 -0.278 0.000 0.844 59 D CB -0.423 40.330 40.800 -0.078 0.000 0.925 59 D HN 0.388 nan 8.370 nan 0.000 0.513 60 W N -0.071 121.182 121.300 -0.078 0.000 1.277 60 W HA -0.301 4.359 4.660 -0.000 0.000 0.236 60 W C 0.590 176.846 176.519 -0.439 0.000 0.973 60 W CA 0.430 57.581 57.345 -0.323 0.000 0.390 60 W CB -2.230 27.040 29.460 -0.316 0.000 1.977 60 W HN 0.198 nan 8.180 nan 0.000 1.223 61 S N 1.221 116.896 115.700 -0.042 0.000 2.576 61 S HA 0.550 5.019 4.470 -0.000 0.000 0.276 61 S C -0.109 174.312 174.600 -0.299 0.000 1.339 61 S CA -0.501 57.628 58.200 -0.119 0.000 1.039 61 S CB 0.737 63.941 63.200 0.007 0.000 0.902 61 S HN 0.083 nan 8.310 nan 0.000 0.516 62 F N 1.571 121.304 119.950 -0.362 0.000 2.368 62 F HA 0.625 5.152 4.527 -0.000 0.000 0.315 62 F C 0.183 175.602 175.800 -0.636 0.000 1.145 62 F CA -0.523 57.122 58.000 -0.592 0.000 1.095 62 F CB 0.793 39.236 39.000 -0.928 0.000 1.286 62 F HN 0.787 nan 8.300 nan 0.000 0.530 63 Y N -0.119 120.133 120.300 -0.080 0.000 2.558 63 Y HA 0.749 5.299 4.550 -0.000 0.000 0.333 63 Y C -1.794 174.261 175.900 0.260 0.000 1.125 63 Y CA -1.953 56.212 58.100 0.108 0.000 1.039 63 Y CB 1.127 39.634 38.460 0.080 0.000 1.331 63 Y HN 0.657 nan 8.280 nan 0.000 0.456 64 I N 3.467 124.326 120.570 0.481 0.000 2.775 64 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 64 I C -2.210 174.141 176.117 0.389 0.000 1.287 64 I CA -1.154 60.375 61.300 0.381 0.000 1.029 64 I CB 2.032 40.200 38.000 0.280 0.000 1.282 64 I HN 0.818 nan 8.210 nan 0.000 0.426 65 L N 7.647 129.102 121.223 0.386 0.000 2.272 65 L HA 0.834 5.174 4.340 -0.000 0.000 0.289 65 L C -0.509 176.529 176.870 0.281 0.000 1.032 65 L CA -0.034 55.020 54.840 0.357 0.000 0.810 65 L CB 1.096 43.334 42.059 0.298 0.000 1.205 65 L HN 0.628 nan 8.230 nan 0.000 0.422 66 A N 4.356 127.306 122.820 0.215 0.000 2.324 66 A HA 0.822 5.142 4.320 -0.000 0.000 0.330 66 A C -1.125 176.558 177.584 0.165 0.000 1.165 66 A CA -0.202 51.918 52.037 0.139 0.000 0.813 66 A CB 0.438 19.468 19.000 0.050 0.000 1.197 66 A HN 1.041 nan 8.150 nan 0.000 0.484 67 H N -1.615 117.441 119.070 -0.022 0.000 3.003 67 H HA 0.814 5.370 4.556 -0.000 0.000 0.327 67 H C -0.875 174.438 175.328 -0.025 0.000 1.353 67 H CA -0.188 55.831 56.048 -0.048 0.000 1.142 67 H CB 1.554 31.309 29.762 -0.012 0.000 1.864 67 H HN 0.677 nan 8.280 nan 0.000 0.529 68 T N 0.281 114.815 114.554 -0.033 0.000 3.041 68 T HA 0.273 4.623 4.350 -0.000 0.000 0.321 68 T C -1.144 173.544 174.700 -0.021 0.000 1.184 68 T CA -0.734 61.318 62.100 -0.079 0.000 1.050 68 T CB 1.616 70.416 68.868 -0.113 0.000 1.159 68 T HN 0.740 nan 8.240 nan 0.000 0.469 69 E N 2.111 122.272 120.200 -0.065 0.000 2.374 69 E HA 0.639 4.988 4.350 -0.000 0.000 0.260 69 E C -0.557 176.068 176.600 0.043 0.000 1.101 69 E CA -0.273 56.015 56.400 -0.186 0.000 0.907 69 E CB 0.668 30.109 29.700 -0.431 0.000 1.014 69 E HN 0.508 nan 8.360 nan 0.000 0.427 70 F N -2.299 117.460 119.950 -0.319 0.000 2.842 70 F HA 0.392 4.919 4.527 -0.000 0.000 0.319 70 F C -1.569 174.119 175.800 -0.186 0.000 1.159 70 F CA -1.087 56.776 58.000 -0.229 0.000 0.902 70 F CB 0.896 39.708 39.000 -0.314 0.000 1.311 70 F HN 0.145 nan 8.300 nan 0.000 0.453 71 T N 3.611 117.950 114.554 -0.358 0.000 2.809 71 T HA 0.502 4.852 4.350 -0.000 0.000 0.296 71 T C -2.895 171.656 174.700 -0.249 0.000 1.015 71 T CA -1.170 60.693 62.100 -0.395 0.000 0.954 71 T CB 1.403 70.186 68.868 -0.142 0.000 0.950 71 T HN 0.519 nan 8.240 nan 0.000 0.450 72 P HA 0.202 nan 4.420 nan 0.000 0.271 72 P C -0.167 177.228 177.300 0.158 0.000 1.220 72 P CA -0.171 62.983 63.100 0.091 0.000 0.768 72 P CB 0.642 32.429 31.700 0.145 0.000 0.848 73 T N -1.320 113.392 114.554 0.263 0.000 2.942 73 T HA 0.272 4.622 4.350 -0.000 0.000 0.289 73 T C 1.227 176.036 174.700 0.181 0.000 1.044 73 T CA -0.766 61.439 62.100 0.175 0.000 1.023 73 T CB 1.415 70.376 68.868 0.154 0.000 1.123 73 T HN 0.421 nan 8.240 nan 0.000 0.512 74 E N 0.401 120.671 120.200 0.116 0.000 2.268 74 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 74 E C 1.503 178.157 176.600 0.091 0.000 0.995 74 E CA 1.453 57.909 56.400 0.092 0.000 0.836 74 E CB -0.430 29.305 29.700 0.058 0.000 0.763 74 E HN 0.855 nan 8.360 nan 0.000 0.491 75 T N -1.807 112.805 114.554 0.096 0.000 2.990 75 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 75 T C 0.434 175.181 174.700 0.079 0.000 1.041 75 T CA -0.422 61.722 62.100 0.074 0.000 1.010 75 T CB 0.121 69.018 68.868 0.049 0.000 1.003 75 T HN -0.130 nan 8.240 nan 0.000 0.499 76 D N 2.963 123.438 120.400 0.125 0.000 2.350 76 D HA 0.384 5.024 4.640 -0.000 0.000 0.249 76 D C 0.068 176.423 176.300 0.090 0.000 1.119 76 D CA -0.116 53.920 54.000 0.059 0.000 0.886 76 D CB 2.123 42.974 40.800 0.085 0.000 1.195 76 D HN 0.379 nan 8.370 nan 0.000 0.437 77 V N 0.481 120.356 119.914 -0.064 0.000 2.417 77 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 77 V C -1.074 174.945 176.094 -0.124 0.000 1.024 77 V CA -0.736 61.587 62.300 0.039 0.000 0.861 77 V CB 0.645 32.487 31.823 0.031 0.000 0.985 77 V HN 0.307 nan 8.190 nan 0.000 0.436 78 Y N 3.188 123.620 120.300 0.220 0.000 2.457 78 Y HA 0.911 5.461 4.550 0.000 0.000 0.333 78 Y C 0.526 176.500 175.900 0.123 0.000 1.119 78 Y CA 0.099 58.250 58.100 0.086 0.000 1.143 78 Y CB 2.333 40.728 38.460 -0.108 0.000 1.230 78 Y HN 1.144 nan 8.280 nan 0.000 0.469 79 A N 0.661 123.582 122.820 0.168 0.000 2.609 79 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 79 A C -1.875 175.748 177.584 0.065 0.000 1.096 79 A CA -0.724 51.390 52.037 0.128 0.000 0.684 79 A CB 1.065 20.117 19.000 0.088 0.000 1.282 79 A HN 0.808 nan 8.150 nan 0.000 0.412 80 c N 0.482 119.119 118.600 0.061 0.000 2.417 80 c HA 0.863 5.433 4.570 -0.000 0.000 0.324 80 c C -0.001 174.101 174.090 0.019 0.000 1.240 80 c CA -0.416 55.930 56.329 0.029 0.000 1.632 80 c CB 0.587 43.119 42.510 0.037 0.000 2.241 80 c HN 0.864 nan 8.230 nan 0.000 0.499 81 R N 4.073 124.573 120.500 0.000 0.000 2.435 81 R HA 0.656 4.996 4.340 -0.000 0.000 0.308 81 R C -1.189 175.098 176.300 -0.022 0.000 0.975 81 R CA -0.288 55.808 56.100 -0.006 0.000 0.867 81 R CB 1.481 31.777 30.300 -0.007 0.000 1.171 81 R HN 0.728 nan 8.270 nan 0.000 0.470 82 V N 2.422 122.319 119.914 -0.029 0.000 2.555 82 V HA 0.602 4.722 4.120 -0.000 0.000 0.302 82 V C -1.163 174.911 176.094 -0.034 0.000 1.038 82 V CA -0.718 61.550 62.300 -0.054 0.000 0.887 82 V CB 1.848 33.608 31.823 -0.105 0.000 0.991 82 V HN 0.721 nan 8.190 nan 0.000 0.434 83 K N 5.361 125.743 120.400 -0.030 0.000 2.274 83 K HA 0.559 4.879 4.320 -0.000 0.000 0.262 83 K C -1.084 175.537 176.600 0.035 0.000 0.961 83 K CA -0.636 55.650 56.287 -0.003 0.000 0.833 83 K CB 1.245 33.736 32.500 -0.015 0.000 1.102 83 K HN 0.966 nan 8.250 nan 0.000 0.436 84 H N 1.657 120.687 119.070 -0.067 0.000 3.037 84 H HA 0.088 4.644 4.556 -0.000 0.000 0.355 84 H C 0.759 176.078 175.328 -0.016 0.000 1.263 84 H CA -0.559 55.453 56.048 -0.060 0.000 1.129 84 H CB 1.496 31.200 29.762 -0.097 0.000 1.861 84 H HN 0.282 nan 8.280 nan 0.000 0.546 85 V N 1.736 121.211 119.914 -0.732 0.000 2.277 85 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 85 V C 2.503 178.517 176.094 -0.135 0.000 1.067 85 V CA 2.881 64.934 62.300 -0.411 0.000 1.047 85 V CB -1.614 29.924 31.823 -0.474 0.000 0.649 85 V HN 0.902 nan 8.190 nan 0.000 0.447 86 T N -1.962 112.625 114.554 0.056 0.000 3.051 86 T HA 0.065 4.415 4.350 -0.000 0.000 0.269 86 T C 0.544 175.323 174.700 0.132 0.000 1.127 86 T CA 0.574 62.790 62.100 0.193 0.000 1.107 86 T CB -0.562 68.510 68.868 0.339 0.000 0.898 86 T HN 0.355 nan 8.240 nan 0.000 0.517 87 L N 1.490 122.781 121.223 0.114 0.000 2.272 87 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 87 L C 1.535 178.424 176.870 0.031 0.000 1.032 87 L CA -0.805 54.076 54.840 0.067 0.000 0.810 87 L CB 1.731 43.830 42.059 0.067 0.000 1.205 87 L HN -0.005 nan 8.230 nan 0.000 0.422 88 K N 2.828 123.243 120.400 0.025 0.000 2.097 88 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 88 K C 0.212 176.817 176.600 0.008 0.000 1.049 88 K CA 1.186 57.481 56.287 0.013 0.000 0.933 88 K CB 0.381 32.889 32.500 0.013 0.000 0.717 88 K HN 0.770 nan 8.250 nan 0.000 0.442 89 E N -0.004 120.203 120.200 0.011 0.000 2.343 89 E HA 0.377 4.726 4.350 -0.000 0.000 0.270 89 E C -2.741 173.864 176.600 0.009 0.000 0.895 89 E CA -2.833 53.572 56.400 0.007 0.000 0.767 89 E CB 1.513 31.218 29.700 0.007 0.000 1.248 89 E HN -0.170 nan 8.360 nan 0.000 0.440 90 P HA -0.035 nan 4.420 nan 0.000 0.262 90 P C -1.097 176.206 177.300 0.006 0.000 1.182 90 P CA 0.119 63.221 63.100 0.002 0.000 0.761 90 P CB 0.407 32.105 31.700 -0.003 0.000 0.795 91 K N 2.165 122.569 120.400 0.005 0.000 2.211 91 K HA 0.386 4.706 4.320 -0.000 0.000 0.275 91 K C -0.679 175.927 176.600 0.011 0.000 1.024 91 K CA -0.283 56.010 56.287 0.010 0.000 0.887 91 K CB 0.557 33.063 32.500 0.011 0.000 1.084 91 K HN 0.348 nan 8.250 nan 0.000 0.463 92 T N 2.859 117.424 114.554 0.018 0.000 2.779 92 T HA 0.337 4.687 4.350 -0.000 0.000 0.280 92 T C -0.917 173.807 174.700 0.040 0.000 0.987 92 T CA -0.668 61.447 62.100 0.025 0.000 0.966 92 T CB 1.332 70.213 68.868 0.021 0.000 0.933 92 T HN 0.216 nan 8.240 nan 0.000 0.442 93 V N 3.843 123.790 119.914 0.055 0.000 2.378 93 V HA 0.355 4.475 4.120 -0.000 0.000 0.288 93 V C 0.472 176.633 176.094 0.111 0.000 1.016 93 V CA -0.807 61.541 62.300 0.079 0.000 0.840 93 V CB 1.613 33.489 31.823 0.089 0.000 0.994 93 V HN 0.957 nan 8.190 nan 0.000 0.431 94 T N 4.680 119.302 114.554 0.113 0.000 2.832 94 T HA 0.123 4.473 4.350 -0.000 0.000 0.296 94 T C -0.302 174.534 174.700 0.227 0.000 0.968 94 T CA -0.094 62.096 62.100 0.149 0.000 1.107 94 T CB 0.331 69.259 68.868 0.100 0.000 0.916 94 T HN 0.677 nan 8.240 nan 0.000 0.517 95 W N 4.834 126.184 121.300 0.084 0.000 2.489 95 W HA 0.194 4.854 4.660 -0.001 0.000 0.327 95 W C -0.266 176.315 176.519 0.104 0.000 1.436 95 W CA -0.890 56.516 57.345 0.101 0.000 1.315 95 W CB -0.212 29.314 29.460 0.110 0.000 1.373 95 W HN 0.467 nan 8.180 nan 0.000 0.557 96 D N 5.716 126.055 120.400 -0.100 0.000 2.347 96 D HA 0.160 4.800 4.640 -0.000 0.000 0.235 96 D C 1.312 177.262 176.300 -0.584 0.000 1.149 96 D CA -0.162 53.666 54.000 -0.286 0.000 0.850 96 D CB 0.789 41.545 40.800 -0.074 0.000 1.061 96 D HN 0.565 nan 8.370 nan 0.000 0.487 97 R N 2.303 122.269 120.500 -0.890 0.000 2.091 97 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 97 R C 0.815 176.972 176.300 -0.238 0.000 1.136 97 R CA 1.191 56.819 56.100 -0.787 0.000 0.959 97 R CB 0.030 29.910 30.300 -0.699 0.000 0.856 97 R HN 0.521 nan 8.270 nan 0.000 0.437 98 D N 0.779 121.077 120.400 -0.171 0.000 2.378 98 D HA -0.061 4.579 4.640 -0.000 0.000 0.222 98 D C 1.032 177.324 176.300 -0.013 0.000 0.980 98 D CA 0.985 54.947 54.000 -0.064 0.000 0.907 98 D CB 0.138 40.903 40.800 -0.058 0.000 0.899 98 D HN 0.362 nan 8.370 nan 0.000 0.527 99 M N 0.000 119.603 119.600 0.006 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.332 55.300 0.054 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411