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 1ldp_1_L 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 0.000 176.256 176.117 0.232 0.000 1.063 1 I CA 0.000 61.374 61.300 0.124 0.000 1.566 1 I CB 0.000 38.044 38.000 0.074 0.000 1.214 2 Q N 4.023 123.938 119.800 0.192 0.000 2.282 2 Q HA 0.583 4.912 4.340 -0.019 0.000 0.260 2 Q C -1.173 174.963 176.000 0.227 0.000 0.964 2 Q CA -0.914 55.045 55.803 0.261 0.000 0.880 2 Q CB 2.947 31.805 28.738 0.199 0.000 1.286 2 Q HN 0.322 nan 8.270 nan 0.000 0.445 3 K N 1.475 122.043 120.400 0.280 0.000 2.376 3 K HA 0.376 4.685 4.320 -0.019 0.000 0.257 3 K C -0.956 175.731 176.600 0.145 0.000 0.939 3 K CA -0.474 55.922 56.287 0.181 0.000 0.809 3 K CB 1.972 34.570 32.500 0.163 0.000 1.121 3 K HN 0.500 nan 8.250 nan 0.000 0.425 4 T N 4.300 118.904 114.554 0.083 0.000 2.884 4 T HA 0.164 4.502 4.350 -0.019 0.000 0.298 4 T C -2.450 172.235 174.700 -0.025 0.000 0.998 4 T CA -1.295 60.816 62.100 0.019 0.000 1.124 4 T CB 0.670 69.571 68.868 0.056 0.000 0.931 4 T HN 0.228 nan 8.240 nan 0.000 0.531 5 P HA 0.058 nan 4.420 nan 0.000 0.260 5 P C -0.360 176.949 177.300 0.017 0.000 1.207 5 P CA 0.135 63.234 63.100 -0.002 0.000 0.780 5 P CB 0.170 31.874 31.700 0.007 0.000 0.789 6 Q N 3.339 123.142 119.800 0.005 0.000 2.322 6 Q HA 0.332 4.661 4.340 -0.019 0.000 0.256 6 Q C -0.061 175.953 176.000 0.024 0.000 0.960 6 Q CA -0.442 55.369 55.803 0.014 0.000 0.934 6 Q CB 0.813 29.556 28.738 0.008 0.000 1.200 6 Q HN 0.450 nan 8.270 nan 0.000 0.435 7 I N 1.680 122.277 120.570 0.045 0.000 2.331 7 I HA 0.260 4.419 4.170 -0.019 0.000 0.292 7 I C 0.040 176.218 176.117 0.103 0.000 0.998 7 I CA -0.502 60.836 61.300 0.063 0.000 1.267 7 I CB 0.903 38.930 38.000 0.045 0.000 1.386 7 I HN 0.342 nan 8.210 nan 0.000 0.476 8 Q N 4.689 124.587 119.800 0.163 0.000 2.365 8 Q HA 0.766 5.095 4.340 -0.019 0.000 0.269 8 Q C -1.328 174.822 176.000 0.250 0.000 1.061 8 Q CA -0.889 55.050 55.803 0.228 0.000 0.816 8 Q CB 3.508 32.430 28.738 0.307 0.000 1.325 8 Q HN 0.503 nan 8.270 nan 0.000 0.446 9 V N 2.380 122.458 119.914 0.273 0.000 2.876 9 V HA 0.700 4.809 4.120 -0.019 0.000 0.312 9 V C -1.308 174.987 176.094 0.334 0.000 1.085 9 V CA -0.802 61.583 62.300 0.141 0.000 0.945 9 V CB 1.688 33.547 31.823 0.060 0.000 1.017 9 V HN 0.840 nan 8.190 nan 0.000 0.428 10 Y N 0.205 120.404 120.300 -0.169 0.000 2.786 10 Y HA 0.618 5.157 4.550 -0.019 0.000 0.365 10 Y C -0.383 175.313 175.900 -0.341 0.000 1.171 10 Y CA -0.851 57.224 58.100 -0.041 0.000 1.214 10 Y CB 0.282 38.785 38.460 0.072 0.000 1.411 10 Y HN 0.692 nan 8.280 nan 0.000 0.485 11 S N 0.886 116.552 115.700 -0.057 0.000 2.661 11 S HA 0.476 4.935 4.470 -0.019 0.000 0.265 11 S C 0.586 175.161 174.600 -0.042 0.000 1.225 11 S CA -0.361 57.737 58.200 -0.170 0.000 0.986 11 S CB 1.702 65.039 63.200 0.227 0.000 1.008 11 S HN 0.911 nan 8.310 nan 0.000 0.565 12 R N -0.671 119.747 120.500 -0.137 0.000 2.300 12 R HA 0.266 4.594 4.340 -0.019 0.000 0.199 12 R C -0.445 175.438 176.300 -0.695 0.000 0.920 12 R CA 0.354 56.210 56.100 -0.407 0.000 1.046 12 R CB 0.041 30.005 30.300 -0.561 0.000 0.984 12 R HN 0.823 nan 8.270 nan 0.000 0.493 13 H N -2.484 116.674 119.070 0.146 0.000 2.981 13 H HA 0.302 4.847 4.556 -0.019 0.000 0.327 13 H C -2.704 172.726 175.328 0.171 0.000 1.342 13 H CA -2.161 53.964 56.048 0.128 0.000 1.123 13 H CB 1.336 31.153 29.762 0.090 0.000 1.851 13 H HN -0.148 nan 8.280 nan 0.000 0.531 14 P HA 0.088 nan 4.420 nan 0.000 0.267 14 P C -2.501 174.936 177.300 0.227 0.000 1.209 14 P CA -0.758 62.463 63.100 0.202 0.000 0.763 14 P CB 0.107 31.888 31.700 0.135 0.000 0.816 15 P HA 0.300 nan 4.420 nan 0.000 0.292 15 P C -0.808 176.588 177.300 0.161 0.000 1.287 15 P CA -0.140 63.120 63.100 0.267 0.000 0.800 15 P CB 0.789 32.746 31.700 0.428 0.000 0.945 16 E N 2.869 123.140 120.200 0.119 0.000 2.518 16 E HA 0.122 4.460 4.350 -0.019 0.000 0.240 16 E C -0.580 176.057 176.600 0.062 0.000 0.996 16 E CA -0.571 55.874 56.400 0.075 0.000 0.768 16 E CB 0.138 29.867 29.700 0.049 0.000 1.329 16 E HN 0.375 nan 8.360 nan 0.000 0.408 17 N N 2.958 121.705 118.700 0.079 0.000 1.794 17 N HA -0.223 4.506 4.740 -0.019 0.000 0.324 17 N C 0.628 176.157 175.510 0.031 0.000 1.301 17 N CA 1.633 54.725 53.050 0.070 0.000 0.798 17 N CB 0.598 39.130 38.487 0.075 0.000 1.038 17 N HN 0.917 nan 8.380 nan 0.000 0.506 18 G N 2.586 111.388 108.800 0.003 0.000 3.435 18 G HA2 -0.215 3.734 3.960 -0.019 0.000 0.197 18 G HA3 -0.215 3.734 3.960 -0.019 0.000 0.197 18 G C -0.439 174.432 174.900 -0.049 0.000 1.497 18 G CA -0.613 44.477 45.100 -0.015 0.000 1.043 18 G HN 0.485 nan 8.290 nan 0.000 0.466 19 K N 2.515 122.885 120.400 -0.049 0.000 2.430 19 K HA 0.350 4.659 4.320 -0.019 0.000 0.280 19 K C -2.480 174.047 176.600 -0.122 0.000 1.063 19 K CA -0.878 55.369 56.287 -0.067 0.000 1.071 19 K CB 0.586 33.059 32.500 -0.046 0.000 0.899 19 K HN 0.115 nan 8.250 nan 0.000 0.473 20 P HA -0.081 nan 4.420 nan 0.000 0.254 20 P C -0.643 176.577 177.300 -0.132 0.000 1.186 20 P CA 0.411 63.428 63.100 -0.137 0.000 0.868 20 P CB 0.214 31.870 31.700 -0.074 0.000 0.856 21 N N 2.581 121.115 118.700 -0.276 0.000 2.518 21 N HA 0.479 5.208 4.740 -0.019 0.000 0.284 21 N C -0.658 174.868 175.510 0.026 0.000 1.230 21 N CA -0.877 52.114 53.050 -0.099 0.000 0.941 21 N CB 1.066 39.491 38.487 -0.103 0.000 1.219 21 N HN 0.083 nan 8.380 nan 0.000 0.560 22 I N 2.282 122.963 120.570 0.186 0.000 2.388 22 I HA 0.199 4.357 4.170 -0.019 0.000 0.281 22 I C -0.552 175.573 176.117 0.014 0.000 1.046 22 I CA -0.776 60.586 61.300 0.104 0.000 1.187 22 I CB 1.148 39.095 38.000 -0.087 0.000 1.351 22 I HN 0.220 nan 8.210 nan 0.000 0.472 23 L N 7.984 129.197 121.223 -0.017 0.000 2.325 23 L HA 0.343 4.672 4.340 -0.019 0.000 0.284 23 L C 0.183 176.759 176.870 -0.491 0.000 1.089 23 L CA 0.402 54.816 54.840 -0.709 0.000 0.836 23 L CB -0.178 41.082 42.059 -1.332 0.000 1.184 23 L HN 0.471 nan 8.230 nan 0.000 0.444 24 N N 3.308 121.650 118.700 -0.597 0.000 2.448 24 N HA 0.372 5.101 4.740 -0.019 0.000 0.274 24 N C -0.919 174.338 175.510 -0.421 0.000 1.239 24 N CA -0.335 52.443 53.050 -0.453 0.000 0.982 24 N CB 1.321 39.417 38.487 -0.652 0.000 1.199 24 N HN 0.618 nan 8.380 nan 0.000 0.576 25 c N 2.110 120.579 118.600 -0.218 0.000 3.238 25 c HA 0.206 4.765 4.570 -0.019 0.000 0.308 25 c C -0.935 173.185 174.090 0.050 0.000 0.971 25 c CA -0.696 55.578 56.329 -0.092 0.000 1.207 25 c CB -1.652 40.807 42.510 -0.083 0.000 1.696 25 c HN 0.654 nan 8.230 nan 0.000 0.609 26 Y N 3.516 123.805 120.300 -0.018 0.000 2.442 26 Y HA 0.532 5.072 4.550 -0.017 0.000 0.330 26 Y C 0.171 176.109 175.900 0.062 0.000 1.129 26 Y CA 0.735 58.869 58.100 0.055 0.000 1.365 26 Y CB 0.764 39.306 38.460 0.137 0.000 1.233 26 Y HN 0.479 nan 8.280 nan 0.000 0.529 27 V N 4.639 124.308 119.914 -0.409 0.000 3.096 27 V HA 0.734 4.843 4.120 -0.019 0.000 0.319 27 V C -0.460 175.271 176.094 -0.606 0.000 1.103 27 V CA -0.814 61.316 62.300 -0.283 0.000 1.016 27 V CB 2.144 33.994 31.823 0.045 0.000 1.090 27 V HN 0.836 nan 8.190 nan 0.000 0.449 28 T N 0.973 115.314 114.554 -0.354 0.000 3.225 28 T HA 0.433 4.771 4.350 -0.019 0.000 0.356 28 T C -0.602 173.983 174.700 -0.192 0.000 1.460 28 T CA -0.445 61.447 62.100 -0.347 0.000 1.126 28 T CB 1.559 70.288 68.868 -0.232 0.000 1.321 28 T HN 0.596 nan 8.240 nan 0.000 0.478 29 Q N -0.242 119.463 119.800 -0.159 0.000 2.429 29 Q HA -0.124 4.205 4.340 -0.019 0.000 0.232 29 Q C -0.259 175.768 176.000 0.046 0.000 0.724 29 Q CA 0.964 56.747 55.803 -0.033 0.000 1.287 29 Q CB -2.064 26.672 28.738 -0.004 0.000 1.429 29 Q HN 0.751 nan 8.270 nan 0.000 0.721 30 F N -0.335 119.625 119.950 0.017 0.000 2.389 30 F HA 0.773 5.294 4.527 -0.010 0.000 0.337 30 F C 0.283 176.217 175.800 0.225 0.000 1.112 30 F CA -0.741 57.173 58.000 -0.143 0.000 1.192 30 F CB 0.962 39.715 39.000 -0.412 0.000 1.185 30 F HN 0.117 nan 8.300 nan 0.000 0.552 31 H N 1.642 121.057 119.070 0.575 0.000 3.136 31 H HA 0.243 4.788 4.556 -0.017 0.000 0.313 31 H C -3.394 172.135 175.328 0.334 0.000 1.103 31 H CA -1.360 54.972 56.048 0.472 0.000 1.437 31 H CB 2.340 32.316 29.762 0.357 0.000 2.063 31 H HN 0.397 nan 8.280 nan 0.000 0.495 32 P HA 0.075 nan 4.420 nan 0.000 0.267 32 P C -2.036 175.086 177.300 -0.297 0.000 1.200 32 P CA -0.864 61.865 63.100 -0.619 0.000 0.772 32 P CB 0.413 31.830 31.700 -0.472 0.000 0.855 33 P HA -0.212 nan 4.420 nan 0.000 0.220 33 P C 0.333 177.413 177.300 -0.367 0.000 1.142 33 P CA 1.451 64.341 63.100 -0.350 0.000 0.801 33 P CB -0.411 30.890 31.700 -0.665 0.000 0.764 34 H N 0.509 119.354 119.070 -0.376 0.000 3.157 34 H HA 0.247 4.793 4.556 -0.016 0.000 0.260 34 H C -0.128 174.981 175.328 -0.365 0.000 1.232 34 H CA 0.007 55.859 56.048 -0.327 0.000 1.488 34 H CB -0.697 28.903 29.762 -0.270 0.000 1.548 34 H HN 0.108 nan 8.280 nan 0.000 0.487 35 I N 3.832 124.167 120.570 -0.392 0.000 2.608 35 I HA 0.233 4.392 4.170 -0.019 0.000 0.295 35 I C -0.619 175.391 176.117 -0.178 0.000 1.049 35 I CA -0.771 60.360 61.300 -0.282 0.000 1.063 35 I CB 2.098 39.722 38.000 -0.626 0.000 1.248 35 I HN 0.396 nan 8.210 nan 0.000 0.424 36 E N 8.134 128.295 120.200 -0.066 0.000 2.175 36 E HA 0.364 4.703 4.350 -0.019 0.000 0.278 36 E C -1.666 174.915 176.600 -0.031 0.000 0.969 36 E CA -0.532 55.846 56.400 -0.036 0.000 0.796 36 E CB 1.610 31.311 29.700 0.002 0.000 1.104 36 E HN 0.486 nan 8.360 nan 0.000 0.395 37 I N 3.145 123.697 120.570 -0.029 0.000 2.646 37 I HA 0.337 4.496 4.170 -0.019 0.000 0.299 37 I C -0.201 175.908 176.117 -0.014 0.000 1.036 37 I CA -0.610 60.680 61.300 -0.016 0.000 1.074 37 I CB 1.840 39.834 38.000 -0.010 0.000 1.258 37 I HN 0.610 nan 8.210 nan 0.000 0.430 38 Q N 5.440 125.233 119.800 -0.012 0.000 2.263 38 Q HA 0.435 4.763 4.340 -0.019 0.000 0.266 38 Q C -1.629 174.368 176.000 -0.005 0.000 1.002 38 Q CA -0.710 55.089 55.803 -0.007 0.000 0.790 38 Q CB 2.213 30.951 28.738 -0.000 0.000 1.272 38 Q HN 0.468 nan 8.270 nan 0.000 0.435 39 M N 4.329 123.929 119.600 -0.001 0.000 2.188 39 M HA 0.451 4.920 4.480 -0.019 0.000 0.357 39 M C -0.730 175.602 176.300 0.052 0.000 1.204 39 M CA -0.114 55.193 55.300 0.011 0.000 1.095 39 M CB 0.682 33.278 32.600 -0.007 0.000 1.604 39 M HN 0.652 nan 8.290 nan 0.000 0.464 40 L N 2.233 123.509 121.223 0.088 0.000 2.257 40 L HA 0.696 5.025 4.340 -0.019 0.000 0.257 40 L C -0.302 176.686 176.870 0.196 0.000 1.033 40 L CA -0.808 54.102 54.840 0.117 0.000 0.835 40 L CB 2.491 44.603 42.059 0.089 0.000 1.398 40 L HN 0.607 nan 8.230 nan 0.000 0.429 41 K N 1.407 121.871 120.400 0.107 0.000 2.610 41 K HA 0.171 4.480 4.320 -0.019 0.000 0.274 41 K C -0.993 175.583 176.600 -0.039 0.000 1.049 41 K CA -0.437 55.826 56.287 -0.039 0.000 0.945 41 K CB 0.690 33.134 32.500 -0.093 0.000 1.313 41 K HN 0.717 nan 8.250 nan 0.000 0.463 42 N N 2.605 121.286 118.700 -0.032 0.000 2.681 42 N HA -0.255 4.473 4.740 -0.019 0.000 0.250 42 N C 0.699 176.222 175.510 0.023 0.000 1.133 42 N CA 1.913 54.957 53.050 -0.010 0.000 0.732 42 N CB -1.275 37.185 38.487 -0.045 0.000 1.107 42 N HN 1.151 nan 8.380 nan 0.000 0.559 43 G N -1.489 107.342 108.800 0.050 0.000 2.213 43 G HA2 -0.320 3.629 3.960 -0.019 0.000 0.236 43 G HA3 -0.320 3.629 3.960 -0.019 0.000 0.236 43 G C -0.141 174.783 174.900 0.041 0.000 0.991 43 G CA 0.464 45.595 45.100 0.052 0.000 0.629 43 G HN 0.316 nan 8.290 nan 0.000 0.517 44 K N 1.562 121.983 120.400 0.035 0.000 2.284 44 K HA 0.340 4.649 4.320 -0.019 0.000 0.287 44 K C 0.589 177.216 176.600 0.046 0.000 1.081 44 K CA -0.391 55.917 56.287 0.035 0.000 0.910 44 K CB 1.348 33.866 32.500 0.030 0.000 1.088 44 K HN 0.703 nan 8.250 nan 0.000 0.478 45 K N 3.199 123.623 120.400 0.040 0.000 2.453 45 K HA 0.040 4.349 4.320 -0.019 0.000 0.280 45 K C 0.014 176.642 176.600 0.047 0.000 1.045 45 K CA 0.208 56.519 56.287 0.041 0.000 1.059 45 K CB 0.001 32.517 32.500 0.028 0.000 0.901 45 K HN 0.455 nan 8.250 nan 0.000 0.475 46 I N 6.627 127.234 120.570 0.062 0.000 2.662 46 I HA -0.034 4.124 4.170 -0.019 0.000 0.285 46 I C -1.438 174.701 176.117 0.037 0.000 1.161 46 I CA -1.625 59.716 61.300 0.068 0.000 1.415 46 I CB 0.865 38.919 38.000 0.090 0.000 1.385 46 I HN 0.700 nan 8.210 nan 0.000 0.552 47 P HA -0.078 nan 4.420 nan 0.000 0.214 47 P C -0.162 177.139 177.300 0.003 0.000 1.162 47 P CA 1.137 64.247 63.100 0.016 0.000 0.874 47 P CB 0.202 31.913 31.700 0.018 0.000 0.784 48 K N 0.416 120.818 120.400 0.003 0.000 2.297 48 K HA 0.349 4.658 4.320 -0.019 0.000 0.286 48 K C -0.213 176.361 176.600 -0.043 0.000 1.053 48 K CA -0.073 56.204 56.287 -0.017 0.000 0.940 48 K CB 1.214 33.709 32.500 -0.008 0.000 1.019 48 K HN -0.095 nan 8.250 nan 0.000 0.475 49 V N 1.333 121.202 119.914 -0.075 0.000 3.149 49 V HA 0.468 4.576 4.120 -0.019 0.000 0.310 49 V C -0.661 175.313 176.094 -0.200 0.000 1.353 49 V CA -0.951 61.271 62.300 -0.129 0.000 1.040 49 V CB 2.160 33.930 31.823 -0.088 0.000 1.136 49 V HN 0.616 nan 8.190 nan 0.000 0.477 50 E N 0.345 120.397 120.200 -0.247 0.000 2.449 50 E HA 0.644 4.983 4.350 -0.019 0.000 0.278 50 E C -1.648 174.881 176.600 -0.118 0.000 0.992 50 E CA -0.690 55.558 56.400 -0.253 0.000 0.807 50 E CB 2.116 31.460 29.700 -0.593 0.000 1.350 50 E HN 0.427 nan 8.360 nan 0.000 0.462 51 M N 1.524 121.092 119.600 -0.052 0.000 2.197 51 M HA 0.296 4.765 4.480 -0.019 0.000 0.226 51 M C -1.367 174.959 176.300 0.043 0.000 0.970 51 M CA -0.310 54.994 55.300 0.006 0.000 1.036 51 M CB 0.848 33.447 32.600 -0.002 0.000 2.437 51 M HN 0.335 nan 8.290 nan 0.000 0.432 52 S N 0.733 116.484 115.700 0.085 0.000 2.568 52 S HA 0.596 5.054 4.470 -0.019 0.000 0.293 52 S C 0.099 174.778 174.600 0.133 0.000 1.089 52 S CA -0.495 57.767 58.200 0.104 0.000 0.945 52 S CB 2.339 65.612 63.200 0.123 0.000 1.077 52 S HN 0.705 nan 8.310 nan 0.000 0.485 53 D N 0.323 120.789 120.400 0.111 0.000 2.981 53 D HA -0.160 4.469 4.640 -0.019 0.000 0.223 53 D C -0.105 176.230 176.300 0.058 0.000 1.151 53 D CA 0.495 54.563 54.000 0.113 0.000 0.827 53 D CB -1.029 39.892 40.800 0.202 0.000 1.101 53 D HN 0.578 nan 8.370 nan 0.000 0.426 54 M N 0.736 120.369 119.600 0.055 0.000 3.047 54 M HA 0.173 4.642 4.480 -0.019 0.000 0.296 54 M C 0.067 176.352 176.300 -0.025 0.000 1.669 54 M CA 0.532 55.861 55.300 0.048 0.000 1.574 54 M CB -0.217 32.449 32.600 0.110 0.000 1.656 54 M HN 0.114 nan 8.290 nan 0.000 0.481 55 S N 3.682 119.216 115.700 -0.277 0.000 2.971 55 S HA 0.929 5.387 4.470 -0.019 0.000 0.320 55 S C -1.354 172.889 174.600 -0.595 0.000 1.111 55 S CA -0.783 57.209 58.200 -0.346 0.000 0.870 55 S CB 0.889 63.880 63.200 -0.349 0.000 1.331 55 S HN 0.718 nan 8.310 nan 0.000 0.635 56 F N 0.872 120.411 119.950 -0.686 0.000 2.596 56 F HA 0.758 5.274 4.527 -0.018 0.000 0.311 56 F C -0.437 175.163 175.800 -0.333 0.000 1.116 56 F CA -0.757 56.842 58.000 -0.669 0.000 0.957 56 F CB 0.880 39.271 39.000 -1.014 0.000 1.250 56 F HN 0.511 nan 8.300 nan 0.000 0.444 57 S N 1.947 117.689 115.700 0.070 0.000 2.624 57 S HA 0.240 4.698 4.470 -0.019 0.000 0.263 57 S C 0.944 175.481 174.600 -0.105 0.000 1.287 57 S CA -0.235 57.963 58.200 -0.003 0.000 0.990 57 S CB 1.167 64.425 63.200 0.096 0.000 0.950 57 S HN 0.930 nan 8.310 nan 0.000 0.561 58 K N 0.147 120.377 120.400 -0.284 0.000 2.218 58 K HA -0.146 4.162 4.320 -0.019 0.000 0.205 58 K C 0.399 176.459 176.600 -0.900 0.000 1.046 58 K CA 1.936 57.879 56.287 -0.573 0.000 0.933 58 K CB -0.671 31.578 32.500 -0.420 0.000 0.728 58 K HN 0.506 nan 8.250 nan 0.000 0.454 59 D N -0.035 120.096 120.400 -0.449 0.000 2.390 59 D HA -0.062 4.567 4.640 -0.019 0.000 0.235 59 D C -0.645 175.549 176.300 -0.176 0.000 1.040 59 D CA 0.711 54.528 54.000 -0.305 0.000 0.923 59 D CB -0.433 40.309 40.800 -0.098 0.000 0.886 59 D HN 0.470 nan 8.370 nan 0.000 0.532 60 W N -0.400 120.935 121.300 0.058 0.000 4.849 60 W HA -0.253 4.395 4.660 -0.020 0.000 0.358 60 W C -0.256 176.148 176.519 -0.192 0.000 1.331 60 W CA -0.305 56.917 57.345 -0.204 0.000 0.844 60 W CB -2.654 26.660 29.460 -0.244 0.000 2.434 60 W HN -0.152 nan 8.180 nan 0.000 1.458 61 S N 0.577 116.322 115.700 0.075 0.000 2.422 61 S HA 0.570 5.029 4.470 -0.019 0.000 0.308 61 S C -0.175 174.466 174.600 0.068 0.000 1.097 61 S CA -0.758 57.539 58.200 0.162 0.000 1.099 61 S CB 0.312 63.569 63.200 0.096 0.000 0.976 61 S HN 0.057 nan 8.310 nan 0.000 0.471 62 F N 3.962 123.925 119.950 0.022 0.000 2.412 62 F HA 0.481 4.999 4.527 -0.015 0.000 0.348 62 F C 0.407 175.743 175.800 -0.774 0.000 1.102 62 F CA -0.773 57.155 58.000 -0.120 0.000 1.196 62 F CB 0.265 39.434 39.000 0.283 0.000 1.144 62 F HN 0.570 nan 8.300 nan 0.000 0.541 63 Y N 1.447 121.543 120.300 -0.341 0.000 2.705 63 Y HA 0.901 5.439 4.550 -0.020 0.000 0.332 63 Y C -0.853 174.977 175.900 -0.116 0.000 1.157 63 Y CA -2.199 55.562 58.100 -0.565 0.000 1.091 63 Y CB 1.251 39.390 38.460 -0.534 0.000 1.301 63 Y HN 0.449 nan 8.280 nan 0.000 0.488 64 I N -0.476 120.183 120.570 0.149 0.000 3.334 64 I HA 0.699 4.858 4.170 -0.019 0.000 0.316 64 I C -2.131 174.073 176.117 0.145 0.000 1.251 64 I CA -1.304 60.113 61.300 0.195 0.000 0.929 64 I CB 2.365 40.502 38.000 0.228 0.000 1.317 64 I HN 0.640 nan 8.210 nan 0.000 0.479 65 L N 2.301 123.633 121.223 0.183 0.000 2.541 65 L HA 0.863 5.191 4.340 -0.019 0.000 0.266 65 L C -1.134 175.824 176.870 0.147 0.000 0.966 65 L CA -0.144 54.820 54.840 0.205 0.000 0.871 65 L CB 1.354 43.578 42.059 0.275 0.000 1.232 65 L HN 0.909 nan 8.230 nan 0.000 0.408 66 A N 3.515 126.387 122.820 0.087 0.000 2.350 66 A HA 0.922 5.231 4.320 -0.019 0.000 0.324 66 A C -1.428 176.159 177.584 0.004 0.000 1.118 66 A CA -0.248 51.786 52.037 -0.004 0.000 0.783 66 A CB 0.812 19.796 19.000 -0.027 0.000 1.236 66 A HN 1.080 nan 8.150 nan 0.000 0.457 67 H N -1.263 117.758 119.070 -0.081 0.000 3.085 67 H HA 0.748 5.293 4.556 -0.018 0.000 0.356 67 H C -0.616 174.663 175.328 -0.082 0.000 1.178 67 H CA -0.053 55.919 56.048 -0.125 0.000 1.214 67 H CB 1.163 30.841 29.762 -0.141 0.000 1.881 67 H HN 0.599 nan 8.280 nan 0.000 0.538 68 T N 0.345 114.896 114.554 -0.006 0.000 2.919 68 T HA 0.355 4.694 4.350 -0.019 0.000 0.282 68 T C -0.469 174.282 174.700 0.086 0.000 1.020 68 T CA -0.769 61.334 62.100 0.004 0.000 0.994 68 T CB 1.327 70.189 68.868 -0.009 0.000 1.180 68 T HN 0.642 nan 8.240 nan 0.000 0.566 69 E N 1.910 122.151 120.200 0.068 0.000 2.026 69 E HA 0.348 4.687 4.350 -0.019 0.000 0.253 69 E C -0.638 175.979 176.600 0.028 0.000 1.056 69 E CA -0.603 55.830 56.400 0.056 0.000 0.927 69 E CB -0.691 29.028 29.700 0.031 0.000 1.172 69 E HN 0.450 nan 8.360 nan 0.000 0.445 70 F N 0.185 120.019 119.950 -0.194 0.000 2.370 70 F HA 0.724 5.240 4.527 -0.018 0.000 0.319 70 F C -0.097 175.632 175.800 -0.118 0.000 1.129 70 F CA -0.882 56.932 58.000 -0.310 0.000 1.109 70 F CB 1.006 39.459 39.000 -0.911 0.000 1.262 70 F HN -0.065 nan 8.300 nan 0.000 0.534 71 T N 3.400 117.743 114.554 -0.352 0.000 2.965 71 T HA 0.320 4.659 4.350 -0.019 0.000 0.306 71 T C -2.869 171.851 174.700 0.034 0.000 0.991 71 T CA -1.116 60.773 62.100 -0.352 0.000 1.001 71 T CB 1.181 69.976 68.868 -0.121 0.000 0.984 71 T HN 0.491 nan 8.240 nan 0.000 0.446 72 P HA 0.199 nan 4.420 nan 0.000 0.264 72 P C -0.665 176.770 177.300 0.225 0.000 1.183 72 P CA 0.119 63.428 63.100 0.348 0.000 0.763 72 P CB 0.443 32.356 31.700 0.355 0.000 0.807 73 T N 2.489 117.191 114.554 0.247 0.000 3.578 73 T HA 0.078 4.416 4.350 -0.019 0.000 0.329 73 T C 0.908 175.684 174.700 0.126 0.000 0.913 73 T CA -0.402 61.786 62.100 0.146 0.000 1.029 73 T CB 0.622 69.560 68.868 0.117 0.000 1.045 73 T HN 0.332 nan 8.240 nan 0.000 0.460 74 E N 1.088 121.344 120.200 0.093 0.000 2.324 74 E HA -0.197 4.141 4.350 -0.019 0.000 0.205 74 E C 1.429 178.057 176.600 0.046 0.000 1.031 74 E CA 1.713 58.151 56.400 0.063 0.000 0.836 74 E CB 0.068 29.792 29.700 0.041 0.000 0.742 74 E HN 0.530 nan 8.360 nan 0.000 0.491 75 T N 0.295 114.875 114.554 0.043 0.000 3.031 75 T HA -0.022 4.317 4.350 -0.019 0.000 0.254 75 T C 0.532 175.242 174.700 0.016 0.000 1.060 75 T CA 0.284 62.398 62.100 0.024 0.000 1.135 75 T CB 0.100 68.979 68.868 0.018 0.000 0.896 75 T HN 0.070 nan 8.240 nan 0.000 0.472 76 D N 1.392 121.807 120.400 0.025 0.000 2.447 76 D HA 0.471 5.099 4.640 -0.019 0.000 0.265 76 D C -0.144 176.154 176.300 -0.003 0.000 1.250 76 D CA 0.228 54.216 54.000 -0.020 0.000 1.046 76 D CB 0.478 41.239 40.800 -0.065 0.000 1.095 76 D HN -0.034 nan 8.370 nan 0.000 0.555 77 T N -0.124 114.384 114.554 -0.076 0.000 3.578 77 T HA 0.269 4.607 4.350 -0.019 0.000 0.343 77 T C -1.164 173.524 174.700 -0.021 0.000 1.126 77 T CA -0.502 61.617 62.100 0.030 0.000 1.092 77 T CB 0.293 69.189 68.868 0.046 0.000 1.160 77 T HN 0.104 nan 8.240 nan 0.000 0.469 78 Y N 1.411 121.877 120.300 0.276 0.000 2.480 78 Y HA 0.857 5.395 4.550 -0.020 0.000 0.323 78 Y C 0.724 176.771 175.900 0.245 0.000 1.267 78 Y CA -0.205 58.033 58.100 0.231 0.000 1.336 78 Y CB 1.229 39.793 38.460 0.174 0.000 1.361 78 Y HN 0.886 nan 8.280 nan 0.000 0.518 79 A N -0.481 122.533 122.820 0.324 0.000 2.467 79 A HA 0.622 4.931 4.320 -0.019 0.000 0.301 79 A C -2.020 175.583 177.584 0.031 0.000 1.126 79 A CA -0.648 51.470 52.037 0.135 0.000 0.632 79 A CB 0.932 19.955 19.000 0.038 0.000 1.331 79 A HN 0.777 nan 8.150 nan 0.000 0.482 80 c N 0.325 118.888 118.600 -0.062 0.000 2.607 80 c HA 0.819 5.378 4.570 -0.019 0.000 0.350 80 c C -0.329 173.714 174.090 -0.079 0.000 1.101 80 c CA -0.383 55.912 56.329 -0.057 0.000 1.282 80 c CB 0.664 43.139 42.510 -0.059 0.000 1.825 80 c HN 1.100 nan 8.230 nan 0.000 0.460 81 R N 3.095 123.565 120.500 -0.050 0.000 2.643 81 R HA 0.891 5.220 4.340 -0.019 0.000 0.272 81 R C -1.212 175.076 176.300 -0.021 0.000 0.995 81 R CA -0.341 55.733 56.100 -0.044 0.000 1.032 81 R CB 1.650 31.934 30.300 -0.025 0.000 1.126 81 R HN 0.809 nan 8.270 nan 0.000 0.505 82 V N 2.777 122.685 119.914 -0.010 0.000 2.882 82 V HA 0.407 4.516 4.120 -0.019 0.000 0.295 82 V C -1.832 174.274 176.094 0.020 0.000 1.273 82 V CA -0.758 61.546 62.300 0.006 0.000 0.949 82 V CB 2.089 33.923 31.823 0.019 0.000 1.071 82 V HN 0.803 nan 8.190 nan 0.000 0.432 83 K N 5.164 125.576 120.400 0.021 0.000 2.164 83 K HA 0.611 4.920 4.320 -0.019 0.000 0.258 83 K C -1.331 175.309 176.600 0.067 0.000 0.951 83 K CA -0.782 55.523 56.287 0.032 0.000 0.844 83 K CB 1.542 34.046 32.500 0.006 0.000 1.099 83 K HN 0.870 nan 8.250 nan 0.000 0.435 84 H N 2.732 121.773 119.070 -0.048 0.000 3.188 84 H HA 0.021 4.567 4.556 -0.017 0.000 0.325 84 H C -0.110 175.194 175.328 -0.040 0.000 1.033 84 H CA -0.235 55.771 56.048 -0.070 0.000 1.443 84 H CB 1.172 30.892 29.762 -0.070 0.000 1.968 84 H HN 0.721 nan 8.280 nan 0.000 0.449 85 D N 2.339 122.499 120.400 -0.401 0.000 2.345 85 D HA -0.208 4.421 4.640 -0.019 0.000 0.190 85 D C 1.175 177.431 176.300 -0.073 0.000 1.024 85 D CA 2.255 56.106 54.000 -0.248 0.000 0.893 85 D CB 0.016 40.624 40.800 -0.320 0.000 0.907 85 D HN 0.554 nan 8.370 nan 0.000 0.452 86 S N 0.250 115.991 115.700 0.068 0.000 3.120 86 S HA 0.197 4.656 4.470 -0.019 0.000 0.259 86 S C 0.671 175.358 174.600 0.145 0.000 1.191 86 S CA -0.311 57.995 58.200 0.176 0.000 1.257 86 S CB -1.009 62.376 63.200 0.308 0.000 0.964 86 S HN 0.395 nan 8.310 nan 0.000 0.473 87 M N -2.955 116.698 119.600 0.087 0.000 2.529 87 M HA 0.644 5.113 4.480 -0.019 0.000 0.291 87 M C 0.243 176.565 176.300 0.035 0.000 1.093 87 M CA -0.650 54.689 55.300 0.065 0.000 0.890 87 M CB 0.437 33.084 32.600 0.079 0.000 1.794 87 M HN -0.060 nan 8.290 nan 0.000 0.524 88 A N 1.137 123.973 122.820 0.027 0.000 1.849 88 A HA 0.023 4.332 4.320 -0.019 0.000 0.217 88 A C 0.659 178.251 177.584 0.013 0.000 1.202 88 A CA 1.780 53.826 52.037 0.016 0.000 0.629 88 A CB -0.331 18.679 19.000 0.016 0.000 0.834 88 A HN 0.836 nan 8.150 nan 0.000 0.447 89 E N -1.114 119.098 120.200 0.020 0.000 2.336 89 E HA 0.441 4.780 4.350 -0.019 0.000 0.267 89 E C -2.833 173.781 176.600 0.024 0.000 0.906 89 E CA -2.503 53.908 56.400 0.018 0.000 0.781 89 E CB 0.665 30.376 29.700 0.018 0.000 1.261 89 E HN 0.207 nan 8.360 nan 0.000 0.436 90 P HA 0.003 nan 4.420 nan 0.000 0.264 90 P C -0.545 176.764 177.300 0.015 0.000 1.183 90 P CA 0.292 63.403 63.100 0.019 0.000 0.763 90 P CB 0.717 32.424 31.700 0.012 0.000 0.807 91 K N 1.805 122.212 120.400 0.011 0.000 2.118 91 K HA 0.470 4.779 4.320 -0.019 0.000 0.267 91 K C 0.015 176.587 176.600 -0.047 0.000 0.991 91 K CA -0.449 55.837 56.287 -0.002 0.000 0.916 91 K CB 1.032 33.538 32.500 0.010 0.000 1.041 91 K HN 0.387 nan 8.250 nan 0.000 0.455 92 T N 1.060 115.554 114.554 -0.100 0.000 2.840 92 T HA 0.246 4.585 4.350 -0.019 0.000 0.287 92 T C -0.678 173.751 174.700 -0.452 0.000 0.991 92 T CA -0.681 61.257 62.100 -0.270 0.000 0.964 92 T CB 1.339 70.020 68.868 -0.313 0.000 0.954 92 T HN 0.166 nan 8.240 nan 0.000 0.438 93 V N 4.698 124.373 119.914 -0.399 0.000 2.293 93 V HA 0.318 4.427 4.120 -0.019 0.000 0.275 93 V C -0.986 174.958 176.094 -0.250 0.000 1.021 93 V CA -0.964 61.176 62.300 -0.267 0.000 0.815 93 V CB -0.252 31.536 31.823 -0.059 0.000 1.025 93 V HN 0.807 nan 8.190 nan 0.000 0.448 94 Y N 2.675 123.050 120.300 0.126 0.000 2.359 94 Y HA 0.271 4.809 4.550 -0.019 0.000 0.334 94 Y C 0.189 176.224 175.900 0.226 0.000 1.058 94 Y CA -0.582 57.615 58.100 0.161 0.000 1.244 94 Y CB 0.438 38.964 38.460 0.111 0.000 1.187 94 Y HN 0.714 nan 8.280 nan 0.000 0.510 95 W N 4.706 126.104 121.300 0.162 0.000 2.251 95 W HA 0.150 4.798 4.660 -0.020 0.000 0.327 95 W C -0.615 175.968 176.519 0.105 0.000 1.361 95 W CA -0.823 56.579 57.345 0.095 0.000 1.234 95 W CB 0.446 29.926 29.460 0.034 0.000 1.212 95 W HN 0.593 nan 8.180 nan 0.000 0.557 96 D N 4.963 125.193 120.400 -0.284 0.000 2.392 96 D HA 0.183 4.811 4.640 -0.019 0.000 0.228 96 D C 1.472 177.255 176.300 -0.862 0.000 1.074 96 D CA -0.367 53.380 54.000 -0.421 0.000 0.838 96 D CB 0.746 41.455 40.800 -0.152 0.000 1.067 96 D HN 0.317 nan 8.370 nan 0.000 0.511 97 R N 2.465 122.383 120.500 -0.971 0.000 2.261 97 R HA -0.221 4.108 4.340 -0.019 0.000 0.252 97 R C 0.284 176.297 176.300 -0.478 0.000 1.116 97 R CA 1.749 57.300 56.100 -0.914 0.000 0.942 97 R CB -0.304 29.738 30.300 -0.429 0.000 0.932 97 R HN 0.676 nan 8.270 nan 0.000 0.441 98 D N -0.076 120.169 120.400 -0.259 0.000 2.336 98 D HA 0.046 4.675 4.640 -0.019 0.000 0.228 98 D C 0.491 176.762 176.300 -0.047 0.000 1.120 98 D CA 0.071 54.011 54.000 -0.101 0.000 0.839 98 D CB 0.212 40.971 40.800 -0.069 0.000 0.932 98 D HN 0.127 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.574 119.600 -0.044 0.000 2.572 99 M HA 0.000 4.469 4.480 -0.019 0.000 0.227 99 M CA 0.000 55.327 55.300 0.045 0.000 0.988 99 M CB 0.000 32.625 32.600 0.042 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411