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 2zsw_1_D DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHDSMAEPK TVYWDRDM 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.097 176.000 0.161 0.000 1.003 2 Q CA 0.000 55.888 55.803 0.142 0.000 1.022 2 Q CB 0.000 28.816 28.738 0.130 0.000 1.108 3 K N 2.188 122.735 120.400 0.245 0.000 2.426 3 K HA 0.449 4.768 4.320 -0.002 0.000 0.254 3 K C -0.847 175.853 176.600 0.168 0.000 0.936 3 K CA -0.819 55.581 56.287 0.187 0.000 0.801 3 K CB 1.929 34.537 32.500 0.179 0.000 1.139 3 K HN 0.654 nan 8.250 nan 0.000 0.424 4 T N 1.204 115.825 114.554 0.112 0.000 2.870 4 T HA 0.178 4.526 4.350 -0.002 0.000 0.300 4 T C -2.274 172.447 174.700 0.036 0.000 0.989 4 T CA -1.590 60.546 62.100 0.061 0.000 1.139 4 T CB 0.132 69.038 68.868 0.063 0.000 0.920 4 T HN 0.223 nan 8.240 nan 0.000 0.537 5 P HA 0.206 nan 4.420 nan 0.000 0.275 5 P C -0.425 176.886 177.300 0.019 0.000 1.227 5 P CA -0.461 62.646 63.100 0.013 0.000 0.781 5 P CB 0.504 32.102 31.700 -0.170 0.000 0.906 6 Q N 2.097 121.922 119.800 0.043 0.000 2.243 6 Q HA 0.492 4.830 4.340 -0.002 0.000 0.252 6 Q C -0.031 175.977 176.000 0.014 0.000 0.909 6 Q CA -0.273 55.545 55.803 0.025 0.000 0.922 6 Q CB 1.186 29.938 28.738 0.022 0.000 1.215 6 Q HN 0.451 nan 8.270 nan 0.000 0.427 7 I N 1.466 122.056 120.570 0.033 0.000 2.474 7 I HA 0.320 4.488 4.170 -0.002 0.000 0.294 7 I C -0.081 176.106 176.117 0.116 0.000 1.005 7 I CA -0.575 60.757 61.300 0.053 0.000 1.113 7 I CB 1.767 39.785 38.000 0.030 0.000 1.289 7 I HN 0.247 nan 8.210 nan 0.000 0.436 8 Q N 4.782 124.702 119.800 0.199 0.000 2.304 8 Q HA 0.570 4.908 4.340 -0.002 0.000 0.270 8 Q C -1.538 174.689 176.000 0.378 0.000 1.035 8 Q CA -0.727 55.264 55.803 0.313 0.000 0.781 8 Q CB 3.390 32.357 28.738 0.382 0.000 1.261 8 Q HN 0.406 nan 8.270 nan 0.000 0.444 9 V N 4.046 124.165 119.914 0.341 0.000 2.417 9 V HA 0.626 4.745 4.120 -0.002 0.000 0.291 9 V C -1.025 175.319 176.094 0.416 0.000 1.024 9 V CA -0.652 61.783 62.300 0.225 0.000 0.861 9 V CB 0.435 32.366 31.823 0.181 0.000 0.985 9 V HN 0.734 nan 8.190 nan 0.000 0.436 10 Y N 1.577 121.921 120.300 0.073 0.000 2.662 10 Y HA 0.731 5.279 4.550 -0.003 0.000 0.334 10 Y C -0.273 175.590 175.900 -0.062 0.000 1.185 10 Y CA -1.261 56.929 58.100 0.150 0.000 1.074 10 Y CB 0.755 39.296 38.460 0.136 0.000 1.330 10 Y HN 0.554 nan 8.280 nan 0.000 0.458 11 S N 1.223 117.031 115.700 0.180 0.000 2.672 11 S HA 0.431 4.900 4.470 -0.002 0.000 0.276 11 S C 0.841 175.497 174.600 0.094 0.000 1.207 11 S CA -0.432 57.789 58.200 0.035 0.000 1.002 11 S CB 2.102 65.438 63.200 0.227 0.000 0.998 11 S HN 1.028 nan 8.310 nan 0.000 0.542 12 R N 0.449 120.912 120.500 -0.062 0.000 2.075 12 R HA 0.011 4.349 4.340 -0.002 0.000 0.226 12 R C 0.055 176.157 176.300 -0.331 0.000 1.114 12 R CA 0.914 56.872 56.100 -0.236 0.000 0.972 12 R CB -0.100 29.939 30.300 -0.435 0.000 0.869 12 R HN 0.785 nan 8.270 nan 0.000 0.437 13 H N -0.229 118.894 119.070 0.088 0.000 2.670 13 H HA 0.363 4.918 4.556 -0.002 0.000 0.361 13 H C -2.408 172.987 175.328 0.112 0.000 1.169 13 H CA -2.885 53.209 56.048 0.075 0.000 1.198 13 H CB 1.254 31.038 29.762 0.038 0.000 1.700 13 H HN 0.017 nan 8.280 nan 0.000 0.542 14 P HA 0.010 nan 4.420 nan 0.000 0.264 14 P C -2.308 175.105 177.300 0.187 0.000 1.193 14 P CA -0.716 62.494 63.100 0.184 0.000 0.763 14 P CB -0.225 31.549 31.700 0.125 0.000 0.810 15 P HA 0.147 nan 4.420 nan 0.000 0.271 15 P C -0.608 176.772 177.300 0.134 0.000 1.218 15 P CA 0.319 63.562 63.100 0.239 0.000 0.780 15 P CB 0.951 32.920 31.700 0.448 0.000 0.901 16 E N 1.633 121.877 120.200 0.072 0.000 2.317 16 E HA 0.165 4.513 4.350 -0.002 0.000 0.270 16 E C -0.752 175.856 176.600 0.014 0.000 0.899 16 E CA -0.788 55.636 56.400 0.040 0.000 0.814 16 E CB 0.945 30.655 29.700 0.017 0.000 1.296 16 E HN 0.356 nan 8.360 nan 0.000 0.404 17 N N 1.132 119.853 118.700 0.035 0.000 2.294 17 N HA -0.040 4.698 4.740 -0.002 0.000 0.263 17 N C 1.126 176.636 175.510 -0.000 0.000 1.281 17 N CA 1.767 54.834 53.050 0.028 0.000 0.846 17 N CB 0.741 39.254 38.487 0.043 0.000 1.061 17 N HN 0.947 nan 8.380 nan 0.000 0.478 18 G N 0.822 109.612 108.800 -0.017 0.000 2.217 18 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.246 18 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.246 18 G C -0.257 174.614 174.900 -0.048 0.000 0.990 18 G CA 0.108 45.194 45.100 -0.024 0.000 0.627 18 G HN 0.506 nan 8.290 nan 0.000 0.522 19 K N 1.778 122.138 120.400 -0.068 0.000 2.185 19 K HA 0.524 4.842 4.320 -0.002 0.000 0.269 19 K C -2.428 174.093 176.600 -0.132 0.000 0.987 19 K CA -2.493 53.748 56.287 -0.077 0.000 0.865 19 K CB 1.860 34.325 32.500 -0.058 0.000 1.090 19 K HN 0.208 nan 8.250 nan 0.000 0.450 20 P HA 0.078 nan 4.420 nan 0.000 0.269 20 P C -0.337 176.895 177.300 -0.113 0.000 1.209 20 P CA -0.013 63.008 63.100 -0.132 0.000 0.776 20 P CB 0.800 32.463 31.700 -0.061 0.000 0.876 21 N N 1.289 119.904 118.700 -0.142 0.000 3.522 21 N HA 0.514 5.253 4.740 -0.002 0.000 0.328 21 N C -1.541 174.041 175.510 0.120 0.000 1.623 21 N CA -0.553 52.492 53.050 -0.007 0.000 0.812 21 N CB 1.154 39.545 38.487 -0.160 0.000 2.008 21 N HN 0.233 nan 8.380 nan 0.000 0.601 22 I N 1.346 122.037 120.570 0.200 0.000 2.656 22 I HA 0.355 4.523 4.170 -0.002 0.000 0.292 22 I C -1.103 174.979 176.117 -0.059 0.000 1.144 22 I CA -0.675 60.698 61.300 0.122 0.000 1.038 22 I CB 2.484 40.484 38.000 -0.001 0.000 1.244 22 I HN 0.342 nan 8.210 nan 0.000 0.420 23 L N 7.105 128.079 121.223 -0.415 0.000 2.282 23 L HA 0.554 4.892 4.340 -0.002 0.000 0.288 23 L C -0.800 175.727 176.870 -0.571 0.000 1.033 23 L CA -0.014 54.304 54.840 -0.870 0.000 0.807 23 L CB 0.765 41.823 42.059 -1.669 0.000 1.209 23 L HN 0.465 nan 8.230 nan 0.000 0.423 24 N N 3.634 121.943 118.700 -0.652 0.000 2.430 24 N HA 0.323 5.062 4.740 -0.002 0.000 0.292 24 N C -1.280 173.915 175.510 -0.524 0.000 1.051 24 N CA -0.289 52.382 53.050 -0.633 0.000 0.917 24 N CB 1.803 39.622 38.487 -1.113 0.000 1.164 24 N HN 0.602 nan 8.380 nan 0.000 0.484 25 c N 4.220 122.670 118.600 -0.250 0.000 2.291 25 c HA 0.379 4.947 4.570 -0.002 0.000 0.322 25 c C -0.859 173.287 174.090 0.093 0.000 1.205 25 c CA -0.698 55.579 56.329 -0.086 0.000 1.495 25 c CB -1.544 40.916 42.510 -0.082 0.000 2.127 25 c HN 0.613 nan 8.230 nan 0.000 0.452 26 Y N 5.764 126.094 120.300 0.050 0.000 2.369 26 Y HA 0.631 5.180 4.550 -0.002 0.000 0.337 26 Y C -0.538 175.450 175.900 0.146 0.000 0.961 26 Y CA -0.605 57.581 58.100 0.144 0.000 1.186 26 Y CB 1.113 39.743 38.460 0.284 0.000 1.139 26 Y HN 0.489 nan 8.280 nan 0.000 0.494 27 V N 6.519 126.420 119.914 -0.022 0.000 2.409 27 V HA 0.561 4.680 4.120 -0.002 0.000 0.291 27 V C -0.103 176.028 176.094 0.062 0.000 1.020 27 V CA -0.426 61.864 62.300 -0.016 0.000 0.848 27 V CB 1.412 33.211 31.823 -0.039 0.000 0.990 27 V HN 0.861 nan 8.190 nan 0.000 0.430 28 T N 0.940 115.515 114.554 0.036 0.000 2.887 28 T HA 0.570 4.918 4.350 -0.002 0.000 0.292 28 T C -0.163 174.653 174.700 0.194 0.000 1.087 28 T CA -0.554 61.587 62.100 0.067 0.000 1.009 28 T CB 2.056 70.817 68.868 -0.178 0.000 1.203 28 T HN 0.555 nan 8.240 nan 0.000 0.518 29 Q N -0.795 119.061 119.800 0.093 0.000 2.465 29 Q HA -0.150 4.189 4.340 -0.002 0.000 0.248 29 Q C -0.488 175.592 176.000 0.133 0.000 0.819 29 Q CA 0.862 56.715 55.803 0.082 0.000 1.219 29 Q CB -2.530 26.253 28.738 0.075 0.000 1.472 29 Q HN 0.835 nan 8.270 nan 0.000 0.630 30 F N -1.111 118.876 119.950 0.061 0.000 2.450 30 F HA 0.874 5.400 4.527 -0.002 0.000 0.328 30 F C 0.156 176.107 175.800 0.252 0.000 1.068 30 F CA -0.949 57.039 58.000 -0.021 0.000 1.007 30 F CB 1.325 40.107 39.000 -0.364 0.000 1.251 30 F HN 0.034 nan 8.300 nan 0.000 0.492 31 H N 0.860 120.149 119.070 0.366 0.000 3.153 31 H HA 0.253 4.807 4.556 -0.002 0.000 0.323 31 H C -3.104 172.496 175.328 0.454 0.000 1.096 31 H CA -1.378 54.910 56.048 0.401 0.000 1.385 31 H CB 2.641 32.567 29.762 0.273 0.000 2.027 31 H HN 0.490 nan 8.280 nan 0.000 0.499 32 P HA 0.087 nan 4.420 nan 0.000 0.271 32 P C -2.221 175.061 177.300 -0.031 0.000 1.244 32 P CA -0.973 62.174 63.100 0.079 0.000 0.793 32 P CB 0.652 32.378 31.700 0.043 0.000 0.984 33 P HA -0.032 nan 4.420 nan 0.000 0.241 33 P C 0.388 177.631 177.300 -0.094 0.000 1.191 33 P CA 0.892 63.512 63.100 -0.800 0.000 0.771 33 P CB -0.278 30.349 31.700 -1.788 0.000 0.929 34 H N 0.762 119.761 119.070 -0.118 0.000 2.899 34 H HA 0.461 5.015 4.556 -0.002 0.000 0.303 34 H C -0.441 174.889 175.328 0.003 0.000 1.042 34 H CA 0.198 56.208 56.048 -0.063 0.000 1.479 34 H CB -0.311 29.387 29.762 -0.108 0.000 1.493 34 H HN -0.041 nan 8.280 nan 0.000 0.534 35 I N 3.855 124.104 120.570 -0.534 0.000 2.913 35 I HA 0.269 4.438 4.170 -0.002 0.000 0.302 35 I C -1.196 174.630 176.117 -0.486 0.000 1.246 35 I CA -0.687 60.350 61.300 -0.438 0.000 1.010 35 I CB 2.038 39.754 38.000 -0.474 0.000 1.259 35 I HN 0.655 nan 8.210 nan 0.000 0.434 36 E N 6.191 126.186 120.200 -0.341 0.000 2.165 36 E HA 0.559 4.907 4.350 -0.002 0.000 0.266 36 E C -1.365 175.133 176.600 -0.169 0.000 0.889 36 E CA -0.330 55.937 56.400 -0.221 0.000 0.756 36 E CB 2.156 31.761 29.700 -0.159 0.000 1.131 36 E HN 0.342 nan 8.360 nan 0.000 0.411 37 I N 3.174 123.659 120.570 -0.141 0.000 2.389 37 I HA 0.239 4.408 4.170 -0.002 0.000 0.288 37 I C -0.301 175.758 176.117 -0.097 0.000 0.999 37 I CA -0.497 60.730 61.300 -0.122 0.000 1.129 37 I CB 1.430 39.361 38.000 -0.116 0.000 1.288 37 I HN 0.347 nan 8.210 nan 0.000 0.444 38 Q N 6.303 126.048 119.800 -0.092 0.000 2.348 38 Q HA 0.694 5.033 4.340 -0.002 0.000 0.271 38 Q C -1.104 174.842 176.000 -0.091 0.000 1.067 38 Q CA -0.859 54.894 55.803 -0.082 0.000 0.839 38 Q CB 3.132 31.829 28.738 -0.069 0.000 1.354 38 Q HN 0.534 nan 8.270 nan 0.000 0.447 39 M N 2.633 122.181 119.600 -0.086 0.000 2.243 39 M HA 0.465 4.944 4.480 -0.002 0.000 0.324 39 M C -1.202 175.067 176.300 -0.053 0.000 1.031 39 M CA -0.497 54.750 55.300 -0.089 0.000 0.949 39 M CB 1.315 33.844 32.600 -0.117 0.000 1.615 39 M HN 0.337 nan 8.290 nan 0.000 0.430 40 L N 2.921 124.115 121.223 -0.048 0.000 2.325 40 L HA 0.606 4.944 4.340 -0.002 0.000 0.278 40 L C -0.257 176.615 176.870 0.004 0.000 1.023 40 L CA -0.673 54.147 54.840 -0.033 0.000 0.811 40 L CB 1.756 43.774 42.059 -0.069 0.000 1.249 40 L HN 0.616 nan 8.230 nan 0.000 0.431 41 K N 3.019 123.407 120.400 -0.019 0.000 2.394 41 K HA 0.282 4.600 4.320 -0.002 0.000 0.260 41 K C -0.409 176.110 176.600 -0.135 0.000 0.967 41 K CA -0.506 55.693 56.287 -0.146 0.000 0.855 41 K CB 0.734 33.178 32.500 -0.093 0.000 1.101 41 K HN 0.632 nan 8.250 nan 0.000 0.433 42 N N 3.218 121.824 118.700 -0.157 0.000 2.721 42 N HA -0.231 4.507 4.740 -0.002 0.000 0.249 42 N C 0.569 176.072 175.510 -0.011 0.000 1.072 42 N CA 1.613 54.625 53.050 -0.064 0.000 0.710 42 N CB -1.242 37.199 38.487 -0.077 0.000 0.993 42 N HN 1.109 nan 8.380 nan 0.000 0.547 43 G N -3.236 105.569 108.800 0.009 0.000 2.258 43 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.233 43 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.233 43 G C 0.153 175.054 174.900 0.002 0.000 1.006 43 G CA 1.075 46.189 45.100 0.023 0.000 0.620 43 G HN 0.987 nan 8.290 nan 0.000 0.511 44 K N 0.445 120.839 120.400 -0.010 0.000 2.138 44 K HA 0.838 5.157 4.320 -0.002 0.000 0.263 44 K C 0.180 176.772 176.600 -0.012 0.000 0.965 44 K CA 0.075 56.356 56.287 -0.009 0.000 0.868 44 K CB 0.928 33.424 32.500 -0.007 0.000 1.083 44 K HN 1.004 nan 8.250 nan 0.000 0.443 45 K N 2.508 122.900 120.400 -0.013 0.000 2.447 45 K HA 0.114 4.432 4.320 -0.002 0.000 0.281 45 K C -0.220 176.374 176.600 -0.010 0.000 1.031 45 K CA -0.036 56.240 56.287 -0.018 0.000 1.019 45 K CB -0.168 32.320 32.500 -0.020 0.000 0.918 45 K HN 0.569 nan 8.250 nan 0.000 0.476 46 I N 8.521 129.085 120.570 -0.011 0.000 2.517 46 I HA 0.034 4.203 4.170 -0.002 0.000 0.285 46 I C -1.213 174.894 176.117 -0.018 0.000 1.106 46 I CA -1.598 59.701 61.300 -0.002 0.000 1.402 46 I CB 0.936 38.936 38.000 0.000 0.000 1.399 46 I HN 0.742 nan 8.210 nan 0.000 0.535 47 P HA -0.086 nan 4.420 nan 0.000 0.216 47 P C 0.423 177.706 177.300 -0.029 0.000 1.153 47 P CA 1.209 64.298 63.100 -0.017 0.000 0.844 47 P CB 0.174 31.869 31.700 -0.008 0.000 0.787 48 K N 1.233 121.615 120.400 -0.031 0.000 2.300 48 K HA 0.528 4.846 4.320 -0.002 0.000 0.264 48 K C -0.759 175.793 176.600 -0.079 0.000 1.083 48 K CA -0.552 55.707 56.287 -0.046 0.000 0.958 48 K CB 0.289 32.770 32.500 -0.032 0.000 1.318 48 K HN -0.062 nan 8.250 nan 0.000 0.448 49 V N 3.200 123.052 119.914 -0.103 0.000 2.483 49 V HA 0.315 4.433 4.120 -0.002 0.000 0.297 49 V C -0.467 175.508 176.094 -0.199 0.000 1.027 49 V CA -0.909 61.296 62.300 -0.159 0.000 0.855 49 V CB 1.484 33.228 31.823 -0.130 0.000 0.995 49 V HN 0.927 nan 8.190 nan 0.000 0.424 50 E N 4.541 124.529 120.200 -0.354 0.000 2.319 50 E HA 0.583 4.932 4.350 -0.002 0.000 0.268 50 E C -0.578 175.827 176.600 -0.325 0.000 1.050 50 E CA -0.363 55.808 56.400 -0.382 0.000 0.878 50 E CB 1.050 30.406 29.700 -0.574 0.000 1.066 50 E HN 0.475 nan 8.360 nan 0.000 0.406 51 M N 1.480 121.013 119.600 -0.112 0.000 2.393 51 M HA 0.288 4.766 4.480 -0.002 0.000 0.316 51 M C -0.214 176.150 176.300 0.107 0.000 1.087 51 M CA -0.918 54.390 55.300 0.014 0.000 0.937 51 M CB 1.607 34.218 32.600 0.018 0.000 1.668 51 M HN 0.563 nan 8.290 nan 0.000 0.438 52 S N 1.086 116.893 115.700 0.179 0.000 2.589 52 S HA 0.239 4.708 4.470 -0.002 0.000 0.265 52 S C -0.307 174.381 174.600 0.147 0.000 1.342 52 S CA -0.435 57.872 58.200 0.178 0.000 1.005 52 S CB 0.385 63.710 63.200 0.209 0.000 0.909 52 S HN 0.602 nan 8.310 nan 0.000 0.555 53 D N 0.600 121.077 120.400 0.127 0.000 2.368 53 D HA 0.278 4.916 4.640 -0.002 0.000 0.240 53 D C 0.039 176.416 176.300 0.129 0.000 1.169 53 D CA 0.088 54.153 54.000 0.108 0.000 0.906 53 D CB 0.240 41.091 40.800 0.084 0.000 1.187 53 D HN 0.635 nan 8.370 nan 0.000 0.435 54 M N 1.063 120.734 119.600 0.119 0.000 2.235 54 M HA 0.304 4.783 4.480 -0.002 0.000 0.351 54 M C -0.899 175.432 176.300 0.051 0.000 1.178 54 M CA 0.429 55.809 55.300 0.133 0.000 1.143 54 M CB 0.424 33.129 32.600 0.175 0.000 1.530 54 M HN 0.336 nan 8.290 nan 0.000 0.461 55 S N 3.466 119.081 115.700 -0.141 0.000 2.661 55 S HA 0.823 5.292 4.470 -0.002 0.000 0.285 55 S C -1.153 173.058 174.600 -0.649 0.000 1.138 55 S CA -0.839 57.098 58.200 -0.439 0.000 0.855 55 S CB 1.497 64.331 63.200 -0.610 0.000 1.136 55 S HN 0.682 nan 8.310 nan 0.000 0.484 56 F N -1.125 118.423 119.950 -0.671 0.000 2.691 56 F HA 0.938 5.464 4.527 -0.002 0.000 0.334 56 F C -0.304 175.253 175.800 -0.404 0.000 1.107 56 F CA -0.886 56.678 58.000 -0.728 0.000 0.991 56 F CB 0.850 39.258 39.000 -0.987 0.000 1.400 56 F HN 0.465 nan 8.300 nan 0.000 0.503 57 S N 0.017 115.730 115.700 0.020 0.000 2.726 57 S HA 0.335 4.803 4.470 -0.002 0.000 0.308 57 S C 0.614 175.165 174.600 -0.081 0.000 1.115 57 S CA -0.880 57.315 58.200 -0.009 0.000 0.965 57 S CB 1.793 65.030 63.200 0.062 0.000 1.145 57 S HN 0.585 nan 8.310 nan 0.000 0.532 58 K N 1.566 121.860 120.400 -0.175 0.000 2.228 58 K HA -0.161 4.158 4.320 -0.002 0.000 0.205 58 K C 0.878 177.123 176.600 -0.591 0.000 1.045 58 K CA 1.559 57.647 56.287 -0.331 0.000 0.931 58 K CB -0.363 32.002 32.500 -0.223 0.000 0.727 58 K HN 0.675 nan 8.250 nan 0.000 0.458 59 D N -2.494 117.667 120.400 -0.398 0.000 2.342 59 D HA -0.082 4.557 4.640 -0.002 0.000 0.221 59 D C 0.256 176.411 176.300 -0.242 0.000 1.101 59 D CA -0.200 53.566 54.000 -0.390 0.000 0.837 59 D CB -0.306 40.418 40.800 -0.127 0.000 0.938 59 D HN 0.331 nan 8.370 nan 0.000 0.508 60 W N -0.004 121.282 121.300 -0.023 0.000 0.999 60 W HA -0.286 4.373 4.660 -0.000 0.000 0.229 60 W C 0.586 176.939 176.519 -0.278 0.000 0.956 60 W CA 0.378 57.595 57.345 -0.214 0.000 0.366 60 W CB -2.097 27.251 29.460 -0.186 0.000 1.957 60 W HN 0.156 nan 8.180 nan 0.000 1.176 61 S N 1.003 116.737 115.700 0.057 0.000 2.593 61 S HA 0.574 5.042 4.470 -0.002 0.000 0.269 61 S C -0.440 173.972 174.600 -0.313 0.000 1.334 61 S CA -0.391 57.808 58.200 -0.001 0.000 1.015 61 S CB 0.873 64.100 63.200 0.045 0.000 0.912 61 S HN 0.072 nan 8.310 nan 0.000 0.541 62 F N 1.347 121.037 119.950 -0.433 0.000 2.425 62 F HA 0.591 5.116 4.527 -0.003 0.000 0.331 62 F C 0.133 175.514 175.800 -0.698 0.000 1.085 62 F CA -0.701 56.892 58.000 -0.678 0.000 1.028 62 F CB 1.252 39.663 39.000 -0.983 0.000 1.177 62 F HN 0.757 nan 8.300 nan 0.000 0.487 63 Y N 1.155 121.406 120.300 -0.082 0.000 2.581 63 Y HA 0.859 5.408 4.550 -0.002 0.000 0.345 63 Y C -1.545 174.502 175.900 0.245 0.000 1.036 63 Y CA -1.637 56.512 58.100 0.081 0.000 1.042 63 Y CB 1.934 40.394 38.460 -0.001 0.000 1.289 63 Y HN 0.616 nan 8.280 nan 0.000 0.471 64 I N 2.964 123.880 120.570 0.577 0.000 2.785 64 I HA 0.431 4.599 4.170 -0.002 0.000 0.293 64 I C -2.339 174.023 176.117 0.409 0.000 1.446 64 I CA -1.032 60.539 61.300 0.452 0.000 1.028 64 I CB 2.188 40.402 38.000 0.355 0.000 1.349 64 I HN 0.796 nan 8.210 nan 0.000 0.438 65 L N 7.416 128.861 121.223 0.370 0.000 2.298 65 L HA 0.863 5.202 4.340 -0.002 0.000 0.284 65 L C -0.600 176.410 176.870 0.233 0.000 1.013 65 L CA -0.084 54.950 54.840 0.324 0.000 0.824 65 L CB 1.219 43.422 42.059 0.240 0.000 1.221 65 L HN 0.635 nan 8.230 nan 0.000 0.418 66 A N 4.171 127.076 122.820 0.142 0.000 2.305 66 A HA 0.767 5.085 4.320 -0.002 0.000 0.322 66 A C -1.156 176.441 177.584 0.022 0.000 1.187 66 A CA -0.283 51.779 52.037 0.041 0.000 0.825 66 A CB 0.237 19.217 19.000 -0.033 0.000 1.164 66 A HN 0.987 nan 8.150 nan 0.000 0.498 67 H N -1.160 117.839 119.070 -0.118 0.000 2.996 67 H HA 0.823 5.377 4.556 -0.003 0.000 0.368 67 H C -0.713 174.525 175.328 -0.150 0.000 1.185 67 H CA -0.326 55.616 56.048 -0.176 0.000 1.160 67 H CB 1.733 31.400 29.762 -0.159 0.000 1.820 67 H HN 0.565 nan 8.280 nan 0.000 0.547 68 T N 0.724 115.193 114.554 -0.141 0.000 2.900 68 T HA 0.298 4.647 4.350 -0.002 0.000 0.303 68 T C -0.990 173.677 174.700 -0.056 0.000 1.142 68 T CA -0.834 61.186 62.100 -0.135 0.000 1.007 68 T CB 1.603 70.370 68.868 -0.167 0.000 1.156 68 T HN 0.747 nan 8.240 nan 0.000 0.490 69 E N 2.004 122.212 120.200 0.013 0.000 2.338 69 E HA 0.526 4.874 4.350 -0.002 0.000 0.272 69 E C -0.796 175.899 176.600 0.159 0.000 1.029 69 E CA -0.282 56.169 56.400 0.085 0.000 0.872 69 E CB 0.560 30.295 29.700 0.059 0.000 1.015 69 E HN 0.451 nan 8.360 nan 0.000 0.417 70 F N -0.864 118.992 119.950 -0.157 0.000 2.654 70 F HA 0.456 4.982 4.527 -0.002 0.000 0.308 70 F C -1.210 174.515 175.800 -0.126 0.000 1.108 70 F CA -1.266 56.627 58.000 -0.177 0.000 0.957 70 F CB 1.088 39.831 39.000 -0.428 0.000 1.309 70 F HN 0.067 nan 8.300 nan 0.000 0.446 71 T N 4.627 119.014 114.554 -0.278 0.000 2.821 71 T HA 0.438 4.786 4.350 -0.002 0.000 0.307 71 T C -2.774 171.735 174.700 -0.319 0.000 1.034 71 T CA -1.158 60.727 62.100 -0.357 0.000 0.953 71 T CB 0.942 69.738 68.868 -0.120 0.000 0.968 71 T HN 0.441 nan 8.240 nan 0.000 0.462 72 P HA 0.205 nan 4.420 nan 0.000 0.268 72 P C -0.291 177.069 177.300 0.100 0.000 1.204 72 P CA -0.101 62.942 63.100 -0.095 0.000 0.768 72 P CB 0.645 32.317 31.700 -0.046 0.000 0.842 73 T N 1.452 116.150 114.554 0.240 0.000 2.938 73 T HA 0.132 4.481 4.350 -0.002 0.000 0.285 73 T C 1.279 176.084 174.700 0.174 0.000 1.028 73 T CA -0.210 61.991 62.100 0.168 0.000 1.005 73 T CB 1.414 70.374 68.868 0.154 0.000 1.157 73 T HN 0.332 nan 8.240 nan 0.000 0.550 74 E N 0.637 120.903 120.200 0.110 0.000 2.150 74 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 74 E C 1.808 178.462 176.600 0.090 0.000 0.985 74 E CA 1.736 58.188 56.400 0.086 0.000 0.814 74 E CB -0.047 29.685 29.700 0.053 0.000 0.752 74 E HN 0.756 nan 8.360 nan 0.000 0.466 75 T N -2.963 111.648 114.554 0.096 0.000 3.004 75 T HA 0.189 4.537 4.350 -0.002 0.000 0.266 75 T C 0.101 174.849 174.700 0.080 0.000 0.986 75 T CA -0.515 61.628 62.100 0.072 0.000 0.902 75 T CB 0.111 69.005 68.868 0.044 0.000 1.118 75 T HN -0.156 nan 8.240 nan 0.000 0.522 76 D N 3.120 123.593 120.400 0.122 0.000 2.389 76 D HA 0.303 4.941 4.640 -0.002 0.000 0.247 76 D C -0.353 175.990 176.300 0.070 0.000 1.128 76 D CA 0.511 54.537 54.000 0.042 0.000 0.884 76 D CB 1.471 42.302 40.800 0.052 0.000 1.194 76 D HN 0.193 nan 8.370 nan 0.000 0.441 77 T N 2.852 117.366 114.554 -0.066 0.000 2.758 77 T HA 0.377 4.725 4.350 -0.002 0.000 0.285 77 T C -0.445 174.208 174.700 -0.078 0.000 0.981 77 T CA -0.469 61.686 62.100 0.092 0.000 0.965 77 T CB 0.359 69.314 68.868 0.146 0.000 0.927 77 T HN 0.122 nan 8.240 nan 0.000 0.448 78 Y N 1.125 121.603 120.300 0.297 0.000 2.468 78 Y HA 0.737 5.286 4.550 -0.003 0.000 0.342 78 Y C 0.308 176.242 175.900 0.057 0.000 1.021 78 Y CA -0.981 57.191 58.100 0.120 0.000 1.079 78 Y CB 1.828 40.280 38.460 -0.013 0.000 1.226 78 Y HN 0.836 nan 8.280 nan 0.000 0.460 79 A N 0.625 123.448 122.820 0.006 0.000 2.593 79 A HA 0.740 5.059 4.320 -0.002 0.000 0.290 79 A C -1.764 175.715 177.584 -0.176 0.000 1.126 79 A CA -0.753 51.138 52.037 -0.244 0.000 0.695 79 A CB 1.261 19.738 19.000 -0.873 0.000 1.290 79 A HN 0.853 nan 8.150 nan 0.000 0.414 80 c N 0.459 118.951 118.600 -0.179 0.000 2.455 80 c HA 0.890 5.458 4.570 -0.002 0.000 0.320 80 c C -0.188 173.822 174.090 -0.133 0.000 1.226 80 c CA -0.456 55.794 56.329 -0.132 0.000 1.569 80 c CB 0.759 43.212 42.510 -0.095 0.000 2.200 80 c HN 0.995 nan 8.230 nan 0.000 0.491 81 R N 4.198 124.630 120.500 -0.114 0.000 2.621 81 R HA 0.831 5.169 4.340 -0.002 0.000 0.292 81 R C -2.084 174.161 176.300 -0.090 0.000 0.969 81 R CA -0.413 55.629 56.100 -0.097 0.000 0.887 81 R CB 1.790 32.037 30.300 -0.088 0.000 1.180 81 R HN 0.601 nan 8.270 nan 0.000 0.450 82 V N 4.419 124.283 119.914 -0.083 0.000 2.525 82 V HA 0.364 4.483 4.120 -0.002 0.000 0.299 82 V C -0.581 175.468 176.094 -0.075 0.000 1.034 82 V CA -0.819 61.419 62.300 -0.104 0.000 0.863 82 V CB 1.730 33.474 31.823 -0.132 0.000 0.999 82 V HN 0.711 nan 8.190 nan 0.000 0.423 83 K N 4.115 124.465 120.400 -0.084 0.000 2.185 83 K HA 0.567 4.886 4.320 -0.002 0.000 0.269 83 K C -1.175 175.403 176.600 -0.036 0.000 0.987 83 K CA -0.543 55.713 56.287 -0.052 0.000 0.865 83 K CB 0.899 33.364 32.500 -0.057 0.000 1.090 83 K HN 0.896 nan 8.250 nan 0.000 0.450 84 H N 1.659 120.666 119.070 -0.105 0.000 3.123 84 H HA 0.083 4.637 4.556 -0.003 0.000 0.346 84 H C -0.072 175.246 175.328 -0.016 0.000 1.138 84 H CA 0.496 56.488 56.048 -0.094 0.000 1.273 84 H CB 1.833 31.517 29.762 -0.131 0.000 1.926 84 H HN 0.869 nan 8.280 nan 0.000 0.524 85 D N 1.607 121.726 120.400 -0.469 0.000 2.311 85 D HA -0.164 4.474 4.640 -0.002 0.000 0.212 85 D C 1.680 177.976 176.300 -0.007 0.000 0.972 85 D CA 1.666 55.556 54.000 -0.184 0.000 0.887 85 D CB -0.102 40.587 40.800 -0.184 0.000 0.915 85 D HN 0.515 nan 8.370 nan 0.000 0.497 86 S N -1.344 114.464 115.700 0.180 0.000 2.481 86 S HA 0.159 4.627 4.470 -0.002 0.000 0.231 86 S C 0.889 175.580 174.600 0.151 0.000 0.996 86 S CA 0.145 58.485 58.200 0.234 0.000 0.942 86 S CB -0.284 63.138 63.200 0.370 0.000 0.768 86 S HN 0.579 nan 8.310 nan 0.000 0.520 87 M N 0.825 120.506 119.600 0.135 0.000 2.294 87 M HA 0.575 5.053 4.480 -0.002 0.000 0.335 87 M C 1.178 177.509 176.300 0.051 0.000 1.079 87 M CA -0.340 55.010 55.300 0.082 0.000 0.982 87 M CB 1.897 34.542 32.600 0.075 0.000 1.651 87 M HN 0.145 nan 8.290 nan 0.000 0.437 88 A N 1.907 124.750 122.820 0.039 0.000 1.940 88 A HA -0.054 4.264 4.320 -0.002 0.000 0.219 88 A C 0.729 178.325 177.584 0.021 0.000 1.176 88 A CA 1.946 53.999 52.037 0.027 0.000 0.631 88 A CB -0.337 18.678 19.000 0.024 0.000 0.814 88 A HN 0.808 nan 8.150 nan 0.000 0.446 89 E N -2.008 118.206 120.200 0.024 0.000 2.416 89 E HA 0.591 4.939 4.350 -0.002 0.000 0.273 89 E C -3.431 173.179 176.600 0.017 0.000 0.935 89 E CA -2.307 54.104 56.400 0.018 0.000 0.784 89 E CB 0.207 29.918 29.700 0.018 0.000 1.301 89 E HN 0.182 nan 8.360 nan 0.000 0.454 90 P HA 0.297 nan 4.420 nan 0.000 0.271 90 P C -0.842 176.460 177.300 0.004 0.000 1.233 90 P CA -0.435 62.664 63.100 -0.001 0.000 0.789 90 P CB 0.433 32.126 31.700 -0.011 0.000 0.951 91 K N 0.599 120.995 120.400 -0.007 0.000 2.376 91 K HA 0.452 4.771 4.320 -0.002 0.000 0.257 91 K C -1.042 175.549 176.600 -0.015 0.000 0.939 91 K CA -0.371 55.917 56.287 0.002 0.000 0.809 91 K CB 0.889 33.390 32.500 0.003 0.000 1.121 91 K HN 0.353 nan 8.250 nan 0.000 0.425 92 T N 2.382 116.938 114.554 0.002 0.000 2.824 92 T HA 0.426 4.774 4.350 -0.002 0.000 0.280 92 T C -0.911 173.781 174.700 -0.013 0.000 0.995 92 T CA -0.631 61.440 62.100 -0.049 0.000 1.009 92 T CB 1.496 70.333 68.868 -0.051 0.000 0.955 92 T HN 0.245 nan 8.240 nan 0.000 0.452 93 V N 3.427 123.290 119.914 -0.085 0.000 2.525 93 V HA 0.359 4.478 4.120 -0.002 0.000 0.299 93 V C -1.148 174.917 176.094 -0.048 0.000 1.034 93 V CA -1.114 61.201 62.300 0.026 0.000 0.863 93 V CB 1.051 32.910 31.823 0.060 0.000 0.999 93 V HN 0.838 nan 8.190 nan 0.000 0.423 94 Y N 2.264 122.626 120.300 0.103 0.000 2.319 94 Y HA 0.260 4.809 4.550 -0.002 0.000 0.328 94 Y C 0.252 176.281 175.900 0.216 0.000 1.133 94 Y CA -0.048 58.140 58.100 0.148 0.000 1.265 94 Y CB 0.781 39.305 38.460 0.107 0.000 1.218 94 Y HN 0.763 nan 8.280 nan 0.000 0.508 95 W N 5.349 126.750 121.300 0.168 0.000 2.295 95 W HA 0.066 4.724 4.660 -0.003 0.000 0.335 95 W C -0.588 176.038 176.519 0.178 0.000 1.351 95 W CA -0.414 57.017 57.345 0.144 0.000 1.273 95 W CB 0.225 29.761 29.460 0.127 0.000 1.214 95 W HN 0.423 nan 8.180 nan 0.000 0.563 96 D N 5.500 125.752 120.400 -0.247 0.000 2.425 96 D HA 0.185 4.824 4.640 -0.002 0.000 0.240 96 D C 1.134 176.993 176.300 -0.735 0.000 1.080 96 D CA -0.559 53.190 54.000 -0.420 0.000 0.836 96 D CB 1.180 41.906 40.800 -0.123 0.000 1.125 96 D HN 0.599 nan 8.370 nan 0.000 0.525 97 R N 2.298 122.221 120.500 -0.962 0.000 2.115 97 R HA -0.034 4.305 4.340 -0.002 0.000 0.230 97 R C 0.542 176.726 176.300 -0.193 0.000 1.111 97 R CA 0.894 56.565 56.100 -0.716 0.000 0.976 97 R CB -0.109 29.808 30.300 -0.638 0.000 0.870 97 R HN 0.226 nan 8.270 nan 0.000 0.445 98 D N 0.293 120.595 120.400 -0.163 0.000 2.371 98 D HA 0.016 4.654 4.640 -0.002 0.000 0.221 98 D C 0.738 177.024 176.300 -0.022 0.000 0.986 98 D CA 0.992 54.956 54.000 -0.061 0.000 0.899 98 D CB 0.112 40.877 40.800 -0.058 0.000 0.902 98 D HN 0.334 nan 8.370 nan 0.000 0.530 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.323 55.300 0.038 0.000 0.988 99 M CB 0.000 32.617 32.600 0.029 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411