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_B 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 0.000 176.199 176.117 0.137 0.000 1.063 1 I CA 0.000 61.330 61.300 0.050 0.000 1.566 1 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 2 Q N 6.756 126.642 119.800 0.143 0.000 2.280 2 Q HA 0.449 4.790 4.340 0.002 0.000 0.259 2 Q C -1.656 174.470 176.000 0.210 0.000 0.964 2 Q CA -0.896 55.041 55.803 0.224 0.000 0.844 2 Q CB 3.003 31.850 28.738 0.182 0.000 1.334 2 Q HN 0.459 nan 8.270 nan 0.000 0.423 3 K N 1.576 122.142 120.400 0.277 0.000 2.274 3 K HA 0.438 4.759 4.320 0.002 0.000 0.262 3 K C -0.725 176.003 176.600 0.214 0.000 0.961 3 K CA -0.444 55.974 56.287 0.218 0.000 0.833 3 K CB 1.710 34.335 32.500 0.207 0.000 1.102 3 K HN 0.426 nan 8.250 nan 0.000 0.436 4 T N 5.348 119.989 114.554 0.144 0.000 2.901 4 T HA 0.120 4.471 4.350 0.002 0.000 0.301 4 T C -2.142 172.587 174.700 0.049 0.000 1.012 4 T CA -1.074 61.075 62.100 0.082 0.000 1.135 4 T CB 0.403 69.316 68.868 0.075 0.000 0.936 4 T HN 0.396 nan 8.240 nan 0.000 0.539 5 P HA 0.153 nan 4.420 nan 0.000 0.271 5 P C -0.641 176.664 177.300 0.009 0.000 1.216 5 P CA -0.423 62.648 63.100 -0.048 0.000 0.776 5 P CB 0.702 32.167 31.700 -0.392 0.000 0.881 6 Q N 1.825 121.667 119.800 0.070 0.000 2.235 6 Q HA 0.620 4.962 4.340 0.002 0.000 0.256 6 Q C -0.823 175.215 176.000 0.063 0.000 0.951 6 Q CA -0.499 55.349 55.803 0.074 0.000 0.890 6 Q CB 0.896 29.699 28.738 0.108 0.000 1.279 6 Q HN 0.373 nan 8.270 nan 0.000 0.444 7 I N 2.180 122.800 120.570 0.083 0.000 2.582 7 I HA 0.400 4.571 4.170 0.002 0.000 0.292 7 I C -0.824 175.399 176.117 0.176 0.000 1.066 7 I CA -0.704 60.660 61.300 0.107 0.000 1.053 7 I CB 2.308 40.346 38.000 0.063 0.000 1.241 7 I HN 0.410 nan 8.210 nan 0.000 0.421 8 Q N 4.926 124.889 119.800 0.271 0.000 2.275 8 Q HA 0.483 4.825 4.340 0.002 0.000 0.266 8 Q C -1.480 174.802 176.000 0.469 0.000 1.002 8 Q CA -0.660 55.350 55.803 0.345 0.000 0.761 8 Q CB 3.344 32.288 28.738 0.344 0.000 1.255 8 Q HN 0.404 nan 8.270 nan 0.000 0.446 9 V N 4.410 124.565 119.914 0.400 0.000 2.370 9 V HA 0.549 4.670 4.120 0.002 0.000 0.279 9 V C -0.827 175.612 176.094 0.574 0.000 1.029 9 V CA -0.444 62.063 62.300 0.346 0.000 0.870 9 V CB -0.200 31.806 31.823 0.304 0.000 0.984 9 V HN 0.687 nan 8.190 nan 0.000 0.451 10 Y N 1.870 122.246 120.300 0.127 0.000 2.713 10 Y HA 0.771 5.322 4.550 0.002 0.000 0.335 10 Y C -0.316 175.544 175.900 -0.067 0.000 1.222 10 Y CA -1.385 56.834 58.100 0.198 0.000 1.061 10 Y CB 1.068 39.637 38.460 0.181 0.000 1.314 10 Y HN 0.518 nan 8.280 nan 0.000 0.453 11 S N 0.525 116.366 115.700 0.235 0.000 2.608 11 S HA 0.503 4.974 4.470 0.002 0.000 0.291 11 S C 0.608 175.318 174.600 0.183 0.000 1.146 11 S CA -0.467 57.779 58.200 0.077 0.000 1.043 11 S CB 2.289 65.664 63.200 0.292 0.000 1.037 11 S HN 1.007 nan 8.310 nan 0.000 0.520 12 R N 0.795 121.338 120.500 0.071 0.000 2.061 12 R HA 0.007 4.348 4.340 0.002 0.000 0.230 12 R C 0.399 176.648 176.300 -0.086 0.000 1.140 12 R CA 1.263 57.328 56.100 -0.057 0.000 0.940 12 R CB -0.281 29.880 30.300 -0.232 0.000 0.839 12 R HN 0.784 nan 8.270 nan 0.000 0.429 13 H N -0.258 118.934 119.070 0.204 0.000 2.508 13 H HA 0.301 4.858 4.556 0.002 0.000 0.344 13 H C -2.185 173.248 175.328 0.175 0.000 1.192 13 H CA -2.774 53.371 56.048 0.162 0.000 1.290 13 H CB 0.742 30.592 29.762 0.148 0.000 1.571 13 H HN 0.071 nan 8.280 nan 0.000 0.555 14 P HA 0.036 nan 4.420 nan 0.000 0.263 14 P C -2.344 175.088 177.300 0.221 0.000 1.195 14 P CA -0.744 62.486 63.100 0.216 0.000 0.762 14 P CB -0.225 31.566 31.700 0.151 0.000 0.799 15 P HA 0.030 nan 4.420 nan 0.000 0.262 15 P C -0.492 176.906 177.300 0.163 0.000 1.182 15 P CA 0.734 64.006 63.100 0.287 0.000 0.761 15 P CB 0.409 32.342 31.700 0.389 0.000 0.795 16 E N 2.629 122.892 120.200 0.106 0.000 2.361 16 E HA 0.136 4.487 4.350 0.002 0.000 0.270 16 E C -0.805 175.805 176.600 0.018 0.000 0.911 16 E CA -0.681 55.750 56.400 0.052 0.000 0.818 16 E CB 0.540 30.256 29.700 0.026 0.000 1.332 16 E HN 0.345 nan 8.360 nan 0.000 0.402 17 N N 1.748 120.470 118.700 0.037 0.000 2.357 17 N HA -0.008 4.733 4.740 0.002 0.000 0.257 17 N C 1.029 176.531 175.510 -0.014 0.000 1.250 17 N CA 1.812 54.876 53.050 0.023 0.000 0.862 17 N CB 1.031 39.543 38.487 0.042 0.000 1.066 17 N HN 0.926 nan 8.380 nan 0.000 0.468 18 G N 1.087 109.863 108.800 -0.040 0.000 2.205 18 G HA2 -0.271 3.691 3.960 0.002 0.000 0.261 18 G HA3 -0.271 3.691 3.960 0.002 0.000 0.261 18 G C -0.112 174.737 174.900 -0.085 0.000 0.980 18 G CA 0.223 45.291 45.100 -0.053 0.000 0.632 18 G HN 0.497 nan 8.290 nan 0.000 0.533 19 K N 1.171 121.509 120.400 -0.105 0.000 2.183 19 K HA 0.499 4.820 4.320 0.002 0.000 0.274 19 K C -2.580 173.898 176.600 -0.203 0.000 1.009 19 K CA -2.198 54.018 56.287 -0.118 0.000 0.888 19 K CB 1.454 33.908 32.500 -0.077 0.000 1.078 19 K HN 0.042 nan 8.250 nan 0.000 0.459 20 P HA 0.079 nan 4.420 nan 0.000 0.266 20 P C -0.130 176.987 177.300 -0.304 0.000 1.195 20 P CA 0.245 63.175 63.100 -0.283 0.000 0.768 20 P CB 0.576 32.150 31.700 -0.210 0.000 0.838 21 N N 1.297 119.718 118.700 -0.465 0.000 3.522 21 N HA 0.467 5.209 4.740 0.002 0.000 0.328 21 N C -1.767 173.481 175.510 -0.437 0.000 1.623 21 N CA -0.364 52.527 53.050 -0.265 0.000 0.812 21 N CB 0.930 39.337 38.487 -0.133 0.000 2.008 21 N HN 0.072 nan 8.380 nan 0.000 0.601 22 F N 1.095 121.213 119.950 0.281 0.000 2.557 22 F HA 0.457 4.985 4.527 0.002 0.000 0.316 22 F C -0.215 175.492 175.800 -0.156 0.000 1.141 22 F CA -0.714 57.366 58.000 0.133 0.000 0.922 22 F CB 1.620 40.607 39.000 -0.020 0.000 1.194 22 F HN 0.189 nan 8.300 nan 0.000 0.443 23 L N 4.931 125.892 121.223 -0.436 0.000 2.265 23 L HA 0.513 4.854 4.340 0.002 0.000 0.288 23 L C -0.757 175.805 176.870 -0.514 0.000 1.058 23 L CA -0.082 54.160 54.840 -0.998 0.000 0.809 23 L CB 0.235 41.363 42.059 -1.552 0.000 1.179 23 L HN 0.477 nan 8.230 nan 0.000 0.429 24 N N 3.630 121.972 118.700 -0.597 0.000 2.361 24 N HA 0.416 5.157 4.740 0.002 0.000 0.302 24 N C -1.458 173.784 175.510 -0.448 0.000 1.074 24 N CA -0.342 52.380 53.050 -0.546 0.000 0.850 24 N CB 1.967 39.856 38.487 -0.997 0.000 1.228 24 N HN 0.617 nan 8.380 nan 0.000 0.491 25 c N 3.474 121.962 118.600 -0.186 0.000 2.455 25 c HA 0.379 4.951 4.570 0.002 0.000 0.321 25 c C -1.007 173.157 174.090 0.122 0.000 1.102 25 c CA -0.776 55.541 56.329 -0.020 0.000 1.413 25 c CB -1.414 41.082 42.510 -0.023 0.000 1.952 25 c HN 0.686 nan 8.230 nan 0.000 0.428 26 Y N 5.770 126.145 120.300 0.126 0.000 2.404 26 Y HA 0.622 5.174 4.550 0.003 0.000 0.344 26 Y C -0.440 175.571 175.900 0.184 0.000 0.970 26 Y CA -0.264 57.956 58.100 0.200 0.000 1.180 26 Y CB 0.967 39.624 38.460 0.327 0.000 1.138 26 Y HN 0.515 nan 8.280 nan 0.000 0.510 27 V N 6.859 126.654 119.914 -0.198 0.000 2.384 27 V HA 0.619 4.740 4.120 0.002 0.000 0.287 27 V C -0.375 175.698 176.094 -0.035 0.000 1.020 27 V CA -0.206 62.018 62.300 -0.127 0.000 0.850 27 V CB 0.784 32.522 31.823 -0.142 0.000 0.987 27 V HN 0.864 nan 8.190 nan 0.000 0.436 28 S N 2.652 118.386 115.700 0.058 0.000 2.819 28 S HA 0.570 5.042 4.470 0.002 0.000 0.299 28 S C -0.248 174.562 174.600 0.351 0.000 1.192 28 S CA -0.765 57.577 58.200 0.235 0.000 0.847 28 S CB 1.638 64.791 63.200 -0.080 0.000 1.224 28 S HN 0.621 nan 8.310 nan 0.000 0.537 29 Q N -0.102 119.825 119.800 0.211 0.000 2.461 29 Q HA -0.193 4.149 4.340 0.002 0.000 0.273 29 Q C -0.805 175.342 176.000 0.245 0.000 1.163 29 Q CA 1.094 57.002 55.803 0.175 0.000 0.929 29 Q CB -2.015 26.809 28.738 0.145 0.000 1.334 29 Q HN 0.627 nan 8.270 nan 0.000 0.499 30 F N -1.920 118.110 119.950 0.134 0.000 2.594 30 F HA 0.858 5.387 4.527 0.002 0.000 0.335 30 F C -0.153 175.853 175.800 0.343 0.000 1.058 30 F CA -1.343 56.707 58.000 0.083 0.000 0.981 30 F CB 1.314 40.175 39.000 -0.233 0.000 1.289 30 F HN 0.073 nan 8.300 nan 0.000 0.490 31 H N -0.935 118.388 119.070 0.421 0.000 3.041 31 H HA 0.335 4.892 4.556 0.001 0.000 0.293 31 H C -3.214 172.360 175.328 0.410 0.000 1.166 31 H CA -1.234 55.046 56.048 0.386 0.000 1.529 31 H CB 2.006 31.959 29.762 0.319 0.000 2.050 31 H HN 0.427 nan 8.280 nan 0.000 0.505 32 P HA -0.002 nan 4.420 nan 0.000 0.271 32 P C -2.134 175.024 177.300 -0.236 0.000 1.238 32 P CA -0.808 62.007 63.100 -0.475 0.000 0.794 32 P CB 0.505 32.039 31.700 -0.278 0.000 0.959 33 P HA -0.084 nan 4.420 nan 0.000 0.224 33 P C 0.054 177.296 177.300 -0.097 0.000 1.157 33 P CA 0.993 63.716 63.100 -0.627 0.000 0.799 33 P CB -0.044 30.899 31.700 -1.262 0.000 0.809 34 Q N 1.409 121.130 119.800 -0.131 0.000 2.263 34 Q HA 0.223 4.565 4.340 0.002 0.000 0.289 34 Q C -0.055 175.949 176.000 0.007 0.000 1.061 34 Q CA 0.673 56.431 55.803 -0.075 0.000 0.927 34 Q CB 0.697 29.363 28.738 -0.120 0.000 1.154 34 Q HN 0.280 nan 8.270 nan 0.000 0.378 35 I N 0.670 121.242 120.570 0.003 0.000 2.947 35 I HA 0.229 4.400 4.170 0.002 0.000 0.301 35 I C -1.600 174.487 176.117 -0.051 0.000 1.453 35 I CA -0.657 60.634 61.300 -0.016 0.000 0.984 35 I CB 2.570 40.493 38.000 -0.129 0.000 1.333 35 I HN 0.676 nan 8.210 nan 0.000 0.475 36 E N 5.758 125.920 120.200 -0.064 0.000 2.224 36 E HA 0.615 4.967 4.350 0.002 0.000 0.265 36 E C -1.455 175.105 176.600 -0.066 0.000 0.878 36 E CA -0.433 55.934 56.400 -0.054 0.000 0.759 36 E CB 2.641 32.317 29.700 -0.040 0.000 1.164 36 E HN 0.323 nan 8.360 nan 0.000 0.414 37 I N 3.074 123.610 120.570 -0.057 0.000 2.466 37 I HA 0.288 4.460 4.170 0.002 0.000 0.289 37 I C -0.642 175.452 176.117 -0.039 0.000 1.026 37 I CA -0.612 60.655 61.300 -0.055 0.000 1.078 37 I CB 1.646 39.610 38.000 -0.059 0.000 1.249 37 I HN 0.463 nan 8.210 nan 0.000 0.429 38 E N 7.002 127.183 120.200 -0.032 0.000 2.292 38 E HA 0.597 4.948 4.350 0.002 0.000 0.272 38 E C -1.506 175.082 176.600 -0.020 0.000 0.881 38 E CA -0.943 55.442 56.400 -0.026 0.000 0.754 38 E CB 2.461 32.150 29.700 -0.018 0.000 1.201 38 E HN 0.392 nan 8.360 nan 0.000 0.425 39 L N 3.110 124.317 121.223 -0.026 0.000 2.305 39 L HA 0.423 4.765 4.340 0.002 0.000 0.281 39 L C -0.348 176.531 176.870 0.016 0.000 1.085 39 L CA -0.698 54.129 54.840 -0.022 0.000 0.813 39 L CB 0.429 42.448 42.059 -0.067 0.000 1.157 39 L HN 0.404 nan 8.230 nan 0.000 0.436 40 L N 3.829 125.081 121.223 0.048 0.000 2.329 40 L HA 0.513 4.855 4.340 0.002 0.000 0.279 40 L C -0.195 176.739 176.870 0.107 0.000 1.014 40 L CA -0.602 54.274 54.840 0.060 0.000 0.814 40 L CB 1.854 43.937 42.059 0.040 0.000 1.257 40 L HN 0.536 nan 8.230 nan 0.000 0.424 41 K N 3.930 124.383 120.400 0.088 0.000 2.404 41 K HA 0.255 4.576 4.320 0.002 0.000 0.257 41 K C -0.591 175.984 176.600 -0.043 0.000 1.026 41 K CA -0.422 55.894 56.287 0.048 0.000 0.951 41 K CB 0.409 33.010 32.500 0.168 0.000 1.203 41 K HN 0.626 nan 8.250 nan 0.000 0.446 42 N N 3.464 122.096 118.700 -0.114 0.000 2.708 42 N HA -0.196 4.545 4.740 0.002 0.000 0.255 42 N C 0.586 176.078 175.510 -0.029 0.000 1.046 42 N CA 1.301 54.305 53.050 -0.076 0.000 0.715 42 N CB -1.234 37.211 38.487 -0.071 0.000 0.895 42 N HN 1.103 nan 8.380 nan 0.000 0.545 43 G N -1.132 107.659 108.800 -0.015 0.000 2.507 43 G HA2 -0.419 3.542 3.960 0.002 0.000 0.240 43 G HA3 -0.419 3.542 3.960 0.002 0.000 0.240 43 G C 0.353 175.255 174.900 0.004 0.000 1.119 43 G CA 1.253 46.352 45.100 -0.002 0.000 0.664 43 G HN 0.547 nan 8.290 nan 0.000 0.516 44 K N 1.616 122.019 120.400 0.005 0.000 2.168 44 K HA 0.505 4.826 4.320 0.002 0.000 0.258 44 K C 0.713 177.325 176.600 0.020 0.000 1.010 44 K CA -0.053 56.241 56.287 0.011 0.000 0.929 44 K CB 0.627 33.134 32.500 0.012 0.000 0.998 44 K HN 0.594 nan 8.250 nan 0.000 0.479 45 K N 2.161 122.571 120.400 0.016 0.000 2.110 45 K HA 0.347 4.669 4.320 0.002 0.000 0.263 45 K C -0.309 176.304 176.600 0.021 0.000 0.975 45 K CA -0.681 55.616 56.287 0.017 0.000 0.895 45 K CB 1.253 33.757 32.500 0.006 0.000 1.060 45 K HN 0.551 nan 8.250 nan 0.000 0.448 46 I N 2.946 123.530 120.570 0.023 0.000 2.428 46 I HA 0.260 4.431 4.170 0.002 0.000 0.289 46 I C -2.104 174.014 176.117 0.002 0.000 1.019 46 I CA -2.314 58.999 61.300 0.022 0.000 1.351 46 I CB 1.365 39.383 38.000 0.030 0.000 1.412 46 I HN 0.686 nan 8.210 nan 0.000 0.513 47 P HA 0.154 nan 4.420 nan 0.000 0.276 47 P C -1.288 176.002 177.300 -0.015 0.000 1.244 47 P CA -0.198 62.899 63.100 -0.006 0.000 0.801 47 P CB 0.445 32.145 31.700 0.001 0.000 1.006 48 N N 0.415 119.103 118.700 -0.021 0.000 2.560 48 N HA -0.177 4.564 4.740 0.002 0.000 0.296 48 N C -0.043 175.436 175.510 -0.051 0.000 1.257 48 N CA 0.990 54.022 53.050 -0.030 0.000 0.717 48 N CB -1.309 37.167 38.487 -0.018 0.000 0.951 48 N HN 0.520 nan 8.380 nan 0.000 0.542 49 I N -2.010 118.516 120.570 -0.073 0.000 2.530 49 I HA 0.480 4.652 4.170 0.002 0.000 0.297 49 I C 0.457 176.468 176.117 -0.176 0.000 1.011 49 I CA -0.984 60.240 61.300 -0.127 0.000 1.107 49 I CB 1.910 39.843 38.000 -0.111 0.000 1.285 49 I HN -0.105 nan 8.210 nan 0.000 0.436 50 E N 6.048 126.045 120.200 -0.339 0.000 2.392 50 E HA 0.338 4.689 4.350 0.002 0.000 0.259 50 E C -0.651 175.807 176.600 -0.237 0.000 1.108 50 E CA -0.186 55.989 56.400 -0.375 0.000 0.916 50 E CB 1.033 30.258 29.700 -0.791 0.000 0.989 50 E HN 0.553 nan 8.360 nan 0.000 0.432 51 M N 1.567 121.121 119.600 -0.078 0.000 2.122 51 M HA 0.109 4.590 4.480 0.002 0.000 0.269 51 M C -0.344 175.998 176.300 0.070 0.000 0.954 51 M CA -0.639 54.668 55.300 0.013 0.000 0.998 51 M CB 1.373 33.976 32.600 0.005 0.000 1.755 51 M HN 0.471 nan 8.290 nan 0.000 0.459 52 S N 1.186 116.966 115.700 0.133 0.000 2.563 52 S HA 0.143 4.615 4.470 0.002 0.000 0.269 52 S C -0.032 174.619 174.600 0.085 0.000 1.364 52 S CA -0.278 58.000 58.200 0.130 0.000 1.010 52 S CB 0.547 63.852 63.200 0.175 0.000 0.877 52 S HN 0.571 nan 8.310 nan 0.000 0.549 53 D N 1.309 121.744 120.400 0.060 0.000 2.401 53 D HA 0.133 4.774 4.640 0.002 0.000 0.254 53 D C 0.296 176.595 176.300 -0.001 0.000 1.192 53 D CA -0.165 53.852 54.000 0.029 0.000 0.885 53 D CB 0.232 41.041 40.800 0.014 0.000 1.147 53 D HN 0.536 nan 8.370 nan 0.000 0.478 54 L N 2.697 123.932 121.223 0.020 0.000 2.593 54 L HA 0.002 4.343 4.340 0.002 0.000 0.287 54 L C 0.219 177.042 176.870 -0.078 0.000 1.243 54 L CA 1.070 55.921 54.840 0.018 0.000 0.890 54 L CB 0.304 42.426 42.059 0.105 0.000 1.134 54 L HN 0.302 nan 8.230 nan 0.000 0.502 55 S N 3.318 118.829 115.700 -0.315 0.000 2.776 55 S HA 0.885 5.356 4.470 0.002 0.000 0.292 55 S C -1.346 172.865 174.600 -0.649 0.000 1.187 55 S CA -0.289 57.564 58.200 -0.579 0.000 0.834 55 S CB 0.861 63.574 63.200 -0.812 0.000 1.199 55 S HN 0.674 nan 8.310 nan 0.000 0.514 56 F N 0.316 119.952 119.950 -0.523 0.000 2.654 56 F HA 0.781 5.310 4.527 0.002 0.000 0.308 56 F C -0.103 175.677 175.800 -0.032 0.000 1.108 56 F CA -0.816 56.974 58.000 -0.350 0.000 0.957 56 F CB 0.824 39.441 39.000 -0.639 0.000 1.309 56 F HN 0.559 nan 8.300 nan 0.000 0.446 57 S N 0.743 116.599 115.700 0.260 0.000 2.671 57 S HA 0.259 4.730 4.470 0.002 0.000 0.272 57 S C 1.112 175.682 174.600 -0.049 0.000 1.174 57 S CA -0.023 58.240 58.200 0.105 0.000 1.004 57 S CB 1.171 64.414 63.200 0.071 0.000 1.077 57 S HN 1.087 nan 8.310 nan 0.000 0.553 58 K N 0.424 120.724 120.400 -0.167 0.000 2.281 58 K HA -0.180 4.141 4.320 0.002 0.000 0.203 58 K C 0.864 177.129 176.600 -0.559 0.000 1.046 58 K CA 1.948 58.020 56.287 -0.357 0.000 0.938 58 K CB -0.582 31.774 32.500 -0.239 0.000 0.737 58 K HN 0.745 nan 8.250 nan 0.000 0.458 59 D N -1.369 118.831 120.400 -0.334 0.000 2.325 59 D HA -0.099 4.542 4.640 0.002 0.000 0.225 59 D C -0.247 175.951 176.300 -0.170 0.000 1.096 59 D CA -0.051 53.785 54.000 -0.273 0.000 0.844 59 D CB -0.613 40.138 40.800 -0.081 0.000 0.925 59 D HN 0.573 nan 8.370 nan 0.000 0.513 60 W N 0.101 121.356 121.300 -0.075 0.000 1.628 60 W HA -0.300 4.361 4.660 0.001 0.000 0.245 60 W C 0.482 176.792 176.519 -0.348 0.000 0.995 60 W CA 0.480 57.657 57.345 -0.281 0.000 0.424 60 W CB -2.284 27.002 29.460 -0.291 0.000 2.004 60 W HN 0.191 nan 8.180 nan 0.000 1.271 61 S N 0.934 116.640 115.700 0.009 0.000 2.576 61 S HA 0.559 5.030 4.470 0.002 0.000 0.276 61 S C -0.168 174.361 174.600 -0.119 0.000 1.339 61 S CA -0.570 57.647 58.200 0.028 0.000 1.039 61 S CB 0.751 64.003 63.200 0.087 0.000 0.902 61 S HN 0.093 nan 8.310 nan 0.000 0.516 62 F N 1.353 121.128 119.950 -0.292 0.000 2.368 62 F HA 0.607 5.136 4.527 0.002 0.000 0.315 62 F C 0.187 175.658 175.800 -0.547 0.000 1.145 62 F CA -0.611 57.096 58.000 -0.488 0.000 1.095 62 F CB 0.828 39.337 39.000 -0.819 0.000 1.286 62 F HN 0.802 nan 8.300 nan 0.000 0.530 63 Y N 0.348 120.589 120.300 -0.098 0.000 2.558 63 Y HA 0.737 5.288 4.550 0.002 0.000 0.333 63 Y C -1.820 174.160 175.900 0.132 0.000 1.125 63 Y CA -1.975 56.138 58.100 0.021 0.000 1.039 63 Y CB 1.155 39.580 38.460 -0.058 0.000 1.331 63 Y HN 0.664 nan 8.280 nan 0.000 0.456 64 I N 4.040 124.806 120.570 0.325 0.000 2.775 64 I HA 0.545 4.716 4.170 0.002 0.000 0.295 64 I C -2.269 173.980 176.117 0.220 0.000 1.287 64 I CA -1.184 60.267 61.300 0.253 0.000 1.029 64 I CB 2.138 40.270 38.000 0.219 0.000 1.282 64 I HN 0.845 nan 8.210 nan 0.000 0.426 65 L N 7.704 129.093 121.223 0.276 0.000 2.287 65 L HA 0.835 5.176 4.340 0.002 0.000 0.287 65 L C -0.533 176.464 176.870 0.212 0.000 1.022 65 L CA 0.044 55.054 54.840 0.284 0.000 0.814 65 L CB 1.141 43.395 42.059 0.325 0.000 1.217 65 L HN 0.654 nan 8.230 nan 0.000 0.420 66 A N 4.226 127.129 122.820 0.139 0.000 2.324 66 A HA 0.841 5.162 4.320 0.002 0.000 0.330 66 A C -1.024 176.605 177.584 0.075 0.000 1.165 66 A CA -0.068 52.003 52.037 0.056 0.000 0.813 66 A CB 0.454 19.452 19.000 -0.003 0.000 1.197 66 A HN 1.082 nan 8.150 nan 0.000 0.484 67 H N -1.399 117.633 119.070 -0.064 0.000 2.917 67 H HA 0.814 5.371 4.556 0.002 0.000 0.299 67 H C -0.568 174.731 175.328 -0.049 0.000 1.418 67 H CA -0.228 55.761 56.048 -0.098 0.000 1.138 67 H CB 1.067 30.774 29.762 -0.092 0.000 1.830 67 H HN 0.989 nan 8.280 nan 0.000 0.514 68 T N -2.324 112.265 114.554 0.059 0.000 2.658 68 T HA 0.342 4.693 4.350 0.002 0.000 0.305 68 T C -1.208 173.598 174.700 0.177 0.000 1.551 68 T CA -1.242 60.896 62.100 0.062 0.000 0.985 68 T CB 1.443 70.282 68.868 -0.049 0.000 1.731 68 T HN 0.753 nan 8.240 nan 0.000 0.486 69 E N 0.329 120.588 120.200 0.098 0.000 2.283 69 E HA 0.670 5.021 4.350 0.002 0.000 0.271 69 E C -1.071 175.545 176.600 0.026 0.000 1.031 69 E CA -0.718 55.648 56.400 -0.058 0.000 0.868 69 E CB 1.359 30.988 29.700 -0.118 0.000 1.094 69 E HN 0.621 nan 8.360 nan 0.000 0.401 70 F N -1.671 118.059 119.950 -0.365 0.000 2.719 70 F HA 0.330 4.859 4.527 0.003 0.000 0.309 70 F C -1.205 174.414 175.800 -0.302 0.000 1.138 70 F CA -1.146 56.646 58.000 -0.346 0.000 0.943 70 F CB 1.488 40.146 39.000 -0.570 0.000 1.304 70 F HN 0.189 nan 8.300 nan 0.000 0.445 71 T N 5.001 119.242 114.554 -0.522 0.000 2.947 71 T HA 0.486 4.838 4.350 0.002 0.000 0.337 71 T C -2.762 171.662 174.700 -0.461 0.000 1.139 71 T CA -1.793 59.998 62.100 -0.515 0.000 0.992 71 T CB 0.151 68.897 68.868 -0.204 0.000 1.043 71 T HN 0.592 nan 8.240 nan 0.000 0.498 72 P HA 0.229 nan 4.420 nan 0.000 0.268 72 P C -0.276 177.080 177.300 0.093 0.000 1.204 72 P CA 0.065 63.081 63.100 -0.140 0.000 0.768 72 P CB 0.784 32.423 31.700 -0.102 0.000 0.842 73 T N -1.646 113.068 114.554 0.267 0.000 2.887 73 T HA 0.286 4.638 4.350 0.002 0.000 0.292 73 T C 1.077 175.885 174.700 0.179 0.000 1.087 73 T CA -0.784 61.413 62.100 0.162 0.000 1.009 73 T CB 1.472 70.413 68.868 0.122 0.000 1.203 73 T HN 0.394 nan 8.240 nan 0.000 0.518 74 E N 0.231 120.493 120.200 0.104 0.000 2.418 74 E HA -0.040 4.311 4.350 0.002 0.000 0.197 74 E C 1.415 178.050 176.600 0.059 0.000 1.026 74 E CA 1.392 57.837 56.400 0.075 0.000 0.862 74 E CB -0.310 29.416 29.700 0.043 0.000 0.799 74 E HN 0.857 nan 8.360 nan 0.000 0.518 75 T N -2.329 112.260 114.554 0.059 0.000 2.955 75 T HA 0.048 4.399 4.350 0.002 0.000 0.251 75 T C 0.506 175.210 174.700 0.007 0.000 1.002 75 T CA -0.422 61.695 62.100 0.029 0.000 0.970 75 T CB 0.192 69.070 68.868 0.017 0.000 1.091 75 T HN -0.172 nan 8.240 nan 0.000 0.495 76 D N 1.899 122.307 120.400 0.013 0.000 2.350 76 D HA 0.415 5.056 4.640 0.002 0.000 0.249 76 D C -0.666 175.498 176.300 -0.228 0.000 1.119 76 D CA 0.013 53.940 54.000 -0.122 0.000 0.886 76 D CB 2.051 42.784 40.800 -0.113 0.000 1.195 76 D HN 0.101 nan 8.370 nan 0.000 0.437 77 V N 3.629 123.345 119.914 -0.330 0.000 2.417 77 V HA 0.246 4.367 4.120 0.002 0.000 0.291 77 V C -0.727 175.146 176.094 -0.368 0.000 1.024 77 V CA -0.647 61.529 62.300 -0.207 0.000 0.861 77 V CB 0.750 32.539 31.823 -0.056 0.000 0.985 77 V HN 0.355 nan 8.190 nan 0.000 0.436 78 Y N 2.761 123.229 120.300 0.280 0.000 2.420 78 Y HA 0.853 5.404 4.550 0.002 0.000 0.334 78 Y C 0.403 176.403 175.900 0.167 0.000 1.094 78 Y CA -0.529 57.665 58.100 0.157 0.000 1.126 78 Y CB 2.039 40.508 38.460 0.015 0.000 1.217 78 Y HN 0.753 nan 8.280 nan 0.000 0.462 79 A N 0.556 123.502 122.820 0.210 0.000 2.602 79 A HA 0.692 5.013 4.320 0.002 0.000 0.290 79 A C -1.837 175.796 177.584 0.081 0.000 1.114 79 A CA -0.751 51.377 52.037 0.150 0.000 0.683 79 A CB 1.141 20.207 19.000 0.109 0.000 1.281 79 A HN 0.825 nan 8.150 nan 0.000 0.416 80 c N 0.384 119.024 118.600 0.067 0.000 2.417 80 c HA 0.861 5.432 4.570 0.002 0.000 0.324 80 c C -0.052 174.052 174.090 0.022 0.000 1.240 80 c CA -0.438 55.909 56.329 0.030 0.000 1.632 80 c CB 0.701 43.227 42.510 0.026 0.000 2.241 80 c HN 0.887 nan 8.230 nan 0.000 0.499 81 R N 4.463 124.966 120.500 0.004 0.000 2.388 81 R HA 0.726 5.068 4.340 0.002 0.000 0.314 81 R C -1.694 174.592 176.300 -0.022 0.000 0.959 81 R CA -0.283 55.815 56.100 -0.003 0.000 0.851 81 R CB 1.175 31.475 30.300 0.001 0.000 1.168 81 R HN 0.645 nan 8.270 nan 0.000 0.472 82 V N 4.498 124.393 119.914 -0.031 0.000 2.495 82 V HA 0.444 4.565 4.120 0.002 0.000 0.298 82 V C -0.490 175.581 176.094 -0.039 0.000 1.031 82 V CA -0.898 61.366 62.300 -0.059 0.000 0.871 82 V CB 1.855 33.616 31.823 -0.103 0.000 0.988 82 V HN 0.707 nan 8.190 nan 0.000 0.432 83 K N 4.141 124.521 120.400 -0.035 0.000 2.323 83 K HA 0.638 4.959 4.320 0.002 0.000 0.259 83 K C -0.863 175.753 176.600 0.027 0.000 0.947 83 K CA -0.662 55.620 56.287 -0.008 0.000 0.819 83 K CB 1.691 34.179 32.500 -0.020 0.000 1.109 83 K HN 0.833 nan 8.250 nan 0.000 0.429 84 H N 1.406 120.426 119.070 -0.084 0.000 3.037 84 H HA 0.058 4.615 4.556 0.002 0.000 0.355 84 H C 0.881 176.184 175.328 -0.041 0.000 1.263 84 H CA -0.544 55.452 56.048 -0.086 0.000 1.129 84 H CB 1.761 31.445 29.762 -0.130 0.000 1.861 84 H HN 0.360 nan 8.280 nan 0.000 0.546 85 V N 1.261 120.841 119.914 -0.555 0.000 2.317 85 V HA -0.266 3.856 4.120 0.002 0.000 0.251 85 V C 2.046 178.110 176.094 -0.049 0.000 1.065 85 V CA 2.754 64.882 62.300 -0.287 0.000 1.049 85 V CB -1.837 29.778 31.823 -0.347 0.000 0.651 85 V HN 0.842 nan 8.190 nan 0.000 0.450 86 T N -1.410 113.231 114.554 0.146 0.000 3.051 86 T HA 0.164 4.515 4.350 0.002 0.000 0.269 86 T C 0.633 175.407 174.700 0.123 0.000 1.127 86 T CA 0.545 62.757 62.100 0.186 0.000 1.107 86 T CB -0.772 68.264 68.868 0.281 0.000 0.898 86 T HN 0.501 nan 8.240 nan 0.000 0.517 87 L N 1.511 122.799 121.223 0.108 0.000 2.272 87 L HA 0.453 4.794 4.340 0.002 0.000 0.289 87 L C 1.542 178.431 176.870 0.032 0.000 1.032 87 L CA -0.812 54.064 54.840 0.061 0.000 0.810 87 L CB 1.687 43.778 42.059 0.055 0.000 1.205 87 L HN 0.001 nan 8.230 nan 0.000 0.422 88 K N 2.106 122.521 120.400 0.025 0.000 2.097 88 K HA -0.041 4.280 4.320 0.002 0.000 0.206 88 K C 0.574 177.179 176.600 0.009 0.000 1.049 88 K CA 1.271 57.566 56.287 0.014 0.000 0.933 88 K CB 0.452 32.961 32.500 0.014 0.000 0.717 88 K HN 0.611 nan 8.250 nan 0.000 0.442 89 E N 0.442 120.648 120.200 0.011 0.000 2.343 89 E HA 0.292 4.644 4.350 0.002 0.000 0.270 89 E C -2.709 173.895 176.600 0.008 0.000 0.895 89 E CA -2.661 53.743 56.400 0.007 0.000 0.767 89 E CB 2.000 31.705 29.700 0.008 0.000 1.248 89 E HN -0.121 nan 8.360 nan 0.000 0.440 90 P HA 0.002 nan 4.420 nan 0.000 0.264 90 P C -1.060 176.243 177.300 0.005 0.000 1.183 90 P CA 0.194 63.294 63.100 0.001 0.000 0.763 90 P CB 0.340 32.039 31.700 -0.002 0.000 0.807 91 K N 2.465 122.866 120.400 0.003 0.000 2.234 91 K HA 0.397 4.719 4.320 0.002 0.000 0.277 91 K C -0.814 175.793 176.600 0.010 0.000 1.038 91 K CA -0.123 56.169 56.287 0.008 0.000 0.888 91 K CB 0.190 32.693 32.500 0.005 0.000 1.091 91 K HN 0.303 nan 8.250 nan 0.000 0.467 92 T N 3.387 117.952 114.554 0.019 0.000 2.779 92 T HA 0.432 4.783 4.350 0.002 0.000 0.280 92 T C -0.906 173.819 174.700 0.041 0.000 0.987 92 T CA -0.746 61.371 62.100 0.027 0.000 0.966 92 T CB 1.213 70.096 68.868 0.026 0.000 0.933 92 T HN 0.252 nan 8.240 nan 0.000 0.442 93 V N 3.770 123.717 119.914 0.055 0.000 2.378 93 V HA 0.342 4.463 4.120 0.002 0.000 0.288 93 V C 0.476 176.636 176.094 0.110 0.000 1.016 93 V CA -0.792 61.555 62.300 0.078 0.000 0.840 93 V CB 1.574 33.449 31.823 0.087 0.000 0.994 93 V HN 0.973 nan 8.190 nan 0.000 0.431 94 T N 4.738 119.357 114.554 0.109 0.000 2.851 94 T HA 0.111 4.462 4.350 0.002 0.000 0.298 94 T C -0.288 174.541 174.700 0.216 0.000 0.977 94 T CA -0.071 62.115 62.100 0.144 0.000 1.126 94 T CB 0.292 69.214 68.868 0.090 0.000 0.916 94 T HN 0.675 nan 8.240 nan 0.000 0.529 95 W N 5.123 126.472 121.300 0.083 0.000 2.489 95 W HA 0.179 4.840 4.660 0.001 0.000 0.327 95 W C -0.261 176.323 176.519 0.108 0.000 1.436 95 W CA -0.737 56.670 57.345 0.104 0.000 1.315 95 W CB -0.097 29.441 29.460 0.129 0.000 1.373 95 W HN 0.450 nan 8.180 nan 0.000 0.557 96 D N 5.882 126.160 120.400 -0.204 0.000 2.373 96 D HA 0.165 4.806 4.640 0.002 0.000 0.227 96 D C 1.162 177.103 176.300 -0.599 0.000 1.091 96 D CA -0.324 53.452 54.000 -0.373 0.000 0.840 96 D CB 0.882 41.608 40.800 -0.124 0.000 1.060 96 D HN 0.591 nan 8.370 nan 0.000 0.502 97 R N 2.126 122.063 120.500 -0.938 0.000 2.211 97 R HA -0.109 4.232 4.340 0.002 0.000 0.240 97 R C 0.350 176.556 176.300 -0.156 0.000 1.144 97 R CA 0.976 56.691 56.100 -0.641 0.000 0.992 97 R CB 0.218 30.180 30.300 -0.564 0.000 0.869 97 R HN 0.404 nan 8.270 nan 0.000 0.462 98 D N -0.619 119.694 120.400 -0.144 0.000 2.368 98 D HA 0.110 4.751 4.640 0.002 0.000 0.218 98 D C 0.318 176.610 176.300 -0.014 0.000 1.112 98 D CA 0.402 54.373 54.000 -0.048 0.000 0.834 98 D CB 0.459 41.226 40.800 -0.054 0.000 0.953 98 D HN 0.059 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.605 119.600 0.008 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.634 32.600 0.056 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411