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 2hfo_1_A DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY ELSDNFFLDL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.335 176.300 0.059 0.000 1.140 4 M CA 0.000 55.315 55.300 0.025 0.000 0.988 4 M CB 0.000 32.613 32.600 0.022 0.000 1.302 5 S N 1.993 117.748 115.700 0.092 0.000 2.549 5 S HA 0.532 5.001 4.470 -0.003 0.000 0.286 5 S C -0.417 174.331 174.600 0.246 0.000 1.314 5 S CA -0.470 57.835 58.200 0.175 0.000 1.062 5 S CB 0.192 63.562 63.200 0.284 0.000 0.865 5 S HN 0.342 nan 8.310 nan 0.000 0.498 6 L N 5.859 127.197 121.223 0.192 0.000 2.410 6 L HA 0.435 4.773 4.340 -0.003 0.000 0.273 6 L C -1.146 175.868 176.870 0.240 0.000 1.152 6 L CA 0.519 55.468 54.840 0.182 0.000 0.855 6 L CB 0.012 42.129 42.059 0.097 0.000 1.129 6 L HN 0.639 nan 8.230 nan 0.000 0.463 7 Y N 4.234 124.556 120.300 0.037 0.000 2.581 7 Y HA 0.648 5.196 4.550 -0.003 0.000 0.345 7 Y C -0.372 175.554 175.900 0.044 0.000 1.036 7 Y CA -0.867 57.255 58.100 0.035 0.000 1.042 7 Y CB 1.639 40.117 38.460 0.031 0.000 1.289 7 Y HN 0.567 nan 8.280 nan 0.000 0.471 8 R N 2.735 123.300 120.500 0.107 0.000 2.628 8 R HA 0.726 5.064 4.340 -0.003 0.000 0.288 8 R C -2.307 174.045 176.300 0.087 0.000 0.980 8 R CA -0.807 55.351 56.100 0.096 0.000 0.891 8 R CB 1.594 31.931 30.300 0.063 0.000 1.188 8 R HN 0.787 nan 8.270 nan 0.000 0.450 9 L N 5.870 127.135 121.223 0.069 0.000 2.406 9 L HA 0.570 4.908 4.340 -0.003 0.000 0.272 9 L C -1.484 175.395 176.870 0.016 0.000 0.980 9 L CA -0.654 54.201 54.840 0.025 0.000 0.831 9 L CB 1.589 43.636 42.059 -0.020 0.000 1.253 9 L HN 0.648 nan 8.230 nan 0.000 0.406 10 I N 5.310 125.879 120.570 -0.002 0.000 2.441 10 I HA 0.480 4.648 4.170 -0.003 0.000 0.295 10 I C -0.968 175.170 176.117 0.035 0.000 0.994 10 I CA -0.584 60.704 61.300 -0.020 0.000 1.144 10 I CB 1.577 39.554 38.000 -0.038 0.000 1.314 10 I HN 0.570 nan 8.210 nan 0.000 0.445 11 Y N 3.518 123.797 120.300 -0.034 0.000 2.625 11 Y HA 0.817 5.365 4.550 -0.004 0.000 0.338 11 Y C -0.923 175.015 175.900 0.063 0.000 1.123 11 Y CA -1.055 57.046 58.100 0.001 0.000 1.046 11 Y CB 1.427 39.900 38.460 0.020 0.000 1.299 11 Y HN 0.551 nan 8.280 nan 0.000 0.464 12 S N 1.167 116.949 115.700 0.136 0.000 2.599 12 S HA 0.936 5.404 4.470 -0.003 0.000 0.287 12 S C -0.905 173.878 174.600 0.305 0.000 1.105 12 S CA -0.107 58.149 58.200 0.095 0.000 0.899 12 S CB 1.612 64.839 63.200 0.045 0.000 1.100 12 S HN 1.551 nan 8.310 nan 0.000 0.482 13 S N 0.595 116.478 115.700 0.305 0.000 2.671 13 S HA 0.621 5.089 4.470 -0.003 0.000 0.277 13 S C -1.826 172.883 174.600 0.182 0.000 1.165 13 S CA -0.975 57.379 58.200 0.256 0.000 0.822 13 S CB 1.345 64.771 63.200 0.378 0.000 1.150 13 S HN 0.647 nan 8.310 nan 0.000 0.479 14 Q N 1.123 120.910 119.800 -0.022 0.000 2.340 14 Q HA 0.473 4.811 4.340 -0.003 0.000 0.259 14 Q C 0.407 176.381 176.000 -0.043 0.000 0.964 14 Q CA -0.189 55.526 55.803 -0.148 0.000 0.900 14 Q CB 1.095 29.566 28.738 -0.445 0.000 1.228 14 Q HN 0.954 nan 8.270 nan 0.000 0.449 15 G N 2.424 111.303 108.800 0.131 0.000 2.544 15 G HA2 0.340 4.298 3.960 -0.003 0.000 0.242 15 G HA3 0.340 4.298 3.960 -0.003 0.000 0.242 15 G C 0.465 175.453 174.900 0.147 0.000 1.247 15 G CA -0.558 44.682 45.100 0.233 0.000 0.840 15 G HN 0.692 nan 8.290 nan 0.000 0.578 16 I N 0.268 120.951 120.570 0.187 0.000 2.836 16 I HA 0.227 4.395 4.170 -0.003 0.000 0.285 16 I C -1.335 174.842 176.117 0.100 0.000 1.174 16 I CA -1.795 59.603 61.300 0.163 0.000 1.405 16 I CB 1.041 39.124 38.000 0.138 0.000 1.385 16 I HN 0.251 nan 8.210 nan 0.000 0.594 17 P HA -0.006 nan 4.420 nan 0.000 0.237 17 P C 0.424 177.746 177.300 0.036 0.000 1.178 17 P CA 0.911 64.045 63.100 0.057 0.000 0.766 17 P CB -0.058 31.670 31.700 0.048 0.000 0.876 18 N N 0.177 118.893 118.700 0.027 0.000 2.354 18 N HA -0.011 4.727 4.740 -0.003 0.000 0.179 18 N C 0.702 176.201 175.510 -0.018 0.000 1.021 18 N CA 0.246 53.299 53.050 0.004 0.000 0.887 18 N CB -0.885 37.602 38.487 0.001 0.000 0.974 18 N HN 0.176 nan 8.380 nan 0.000 0.437 19 L N 1.882 123.086 121.223 -0.033 0.000 2.700 19 L HA -0.111 4.227 4.340 -0.003 0.000 0.276 19 L C 0.518 177.318 176.870 -0.117 0.000 1.200 19 L CA 0.494 55.266 54.840 -0.114 0.000 0.951 19 L CB -0.161 41.741 42.059 -0.263 0.000 1.226 19 L HN 0.261 nan 8.230 nan 0.000 0.489 20 Q N 5.210 124.933 119.800 -0.129 0.000 2.180 20 Q HA 0.241 4.579 4.340 -0.003 0.000 0.241 20 Q C -1.490 174.382 176.000 -0.212 0.000 0.970 20 Q CA -1.736 53.990 55.803 -0.129 0.000 0.919 20 Q CB 0.888 29.569 28.738 -0.096 0.000 1.222 20 Q HN 0.311 nan 8.270 nan 0.000 0.482 21 P HA -0.195 nan 4.420 nan 0.000 0.218 21 P C 0.971 178.047 177.300 -0.375 0.000 1.148 21 P CA 1.186 64.074 63.100 -0.354 0.000 0.822 21 P CB 0.306 31.841 31.700 -0.274 0.000 0.784 22 Q N -0.365 119.298 119.800 -0.228 0.000 2.124 22 Q HA -0.162 4.176 4.340 -0.003 0.000 0.202 22 Q C 1.597 177.495 176.000 -0.171 0.000 0.977 22 Q CA 1.338 57.041 55.803 -0.166 0.000 0.850 22 Q CB -0.639 28.044 28.738 -0.091 0.000 0.901 22 Q HN 0.384 nan 8.270 nan 0.000 0.429 23 D N 0.401 120.687 120.400 -0.189 0.000 2.117 23 D HA -0.132 4.506 4.640 -0.003 0.000 0.197 23 D C 2.078 178.244 176.300 -0.224 0.000 0.987 23 D CA 0.719 54.614 54.000 -0.175 0.000 0.829 23 D CB -0.099 40.602 40.800 -0.165 0.000 0.961 23 D HN 0.239 nan 8.370 nan 0.000 0.460 24 L N 0.743 121.743 121.223 -0.371 0.000 2.083 24 L HA -0.160 4.178 4.340 -0.003 0.000 0.209 24 L C 2.573 179.256 176.870 -0.312 0.000 1.083 24 L CA 1.072 55.629 54.840 -0.472 0.000 0.752 24 L CB -0.433 41.044 42.059 -0.971 0.000 0.899 24 L HN 0.035 nan 8.230 nan 0.000 0.433 25 K N 0.243 120.448 120.400 -0.326 0.000 2.026 25 K HA -0.202 4.116 4.320 -0.003 0.000 0.208 25 K C 1.646 178.268 176.600 0.036 0.000 1.048 25 K CA 1.755 58.040 56.287 -0.004 0.000 0.929 25 K CB 0.047 32.536 32.500 -0.018 0.000 0.713 25 K HN 0.212 nan 8.250 nan 0.000 0.439 26 D N 0.963 121.342 120.400 -0.035 0.000 2.097 26 D HA -0.164 4.474 4.640 -0.003 0.000 0.195 26 D C 1.969 178.253 176.300 -0.026 0.000 0.989 26 D CA 1.190 55.177 54.000 -0.022 0.000 0.827 26 D CB -0.238 40.535 40.800 -0.046 0.000 0.966 26 D HN 0.285 nan 8.370 nan 0.000 0.456 27 I N 0.748 121.282 120.570 -0.060 0.000 2.118 27 I HA -0.262 3.906 4.170 -0.003 0.000 0.241 27 I C 2.598 178.708 176.117 -0.013 0.000 1.070 27 I CA 0.841 62.096 61.300 -0.076 0.000 1.327 27 I CB -0.202 37.711 38.000 -0.145 0.000 1.034 27 I HN 0.049 nan 8.210 nan 0.000 0.405 28 L N 0.468 121.729 121.223 0.063 0.000 2.046 28 L HA -0.252 4.086 4.340 -0.003 0.000 0.208 28 L C 2.583 179.491 176.870 0.063 0.000 1.077 28 L CA 1.717 56.611 54.840 0.091 0.000 0.747 28 L CB -0.400 41.775 42.059 0.193 0.000 0.896 28 L HN 0.362 nan 8.230 nan 0.000 0.432 29 E N -0.581 119.662 120.200 0.071 0.000 2.058 29 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 29 E C 2.095 178.716 176.600 0.035 0.000 0.997 29 E CA 1.811 58.246 56.400 0.058 0.000 0.801 29 E CB 0.136 29.871 29.700 0.059 0.000 0.746 29 E HN 0.485 nan 8.360 nan 0.000 0.450 30 S N 0.334 116.044 115.700 0.016 0.000 2.355 30 S HA -0.192 4.276 4.470 -0.003 0.000 0.222 30 S C 2.199 176.807 174.600 0.012 0.000 1.031 30 S CA 1.301 59.505 58.200 0.006 0.000 0.993 30 S CB -0.420 62.771 63.200 -0.015 0.000 0.859 30 S HN 0.449 nan 8.310 nan 0.000 0.453 31 S N 2.350 118.056 115.700 0.010 0.000 2.359 31 S HA -0.233 4.236 4.470 -0.003 0.000 0.224 31 S C 1.854 176.479 174.600 0.041 0.000 1.035 31 S CA 1.254 59.467 58.200 0.021 0.000 1.018 31 S CB -0.716 62.492 63.200 0.014 0.000 0.876 31 S HN 0.561 nan 8.310 nan 0.000 0.448 32 Q N 0.399 120.228 119.800 0.048 0.000 2.291 32 Q HA 0.003 4.341 4.340 -0.003 0.000 0.205 32 Q C 2.406 178.442 176.000 0.059 0.000 0.970 32 Q CA 1.146 56.989 55.803 0.067 0.000 0.876 32 Q CB -0.149 28.632 28.738 0.072 0.000 0.935 32 Q HN 0.696 nan 8.270 nan 0.000 0.455 33 R N 0.387 120.914 120.500 0.044 0.000 2.080 33 R HA -0.036 4.302 4.340 -0.003 0.000 0.222 33 R C 1.577 177.897 176.300 0.034 0.000 1.107 33 R CA 1.014 57.136 56.100 0.037 0.000 0.980 33 R CB 0.253 30.571 30.300 0.029 0.000 0.879 33 R HN 0.163 nan 8.270 nan 0.000 0.439 34 N N 0.807 119.525 118.700 0.031 0.000 2.173 34 N HA -0.090 4.648 4.740 -0.003 0.000 0.184 34 N C 1.241 176.773 175.510 0.036 0.000 1.025 34 N CA 1.082 54.149 53.050 0.028 0.000 0.852 34 N CB -0.491 38.009 38.487 0.020 0.000 0.998 34 N HN 0.200 nan 8.380 nan 0.000 0.427 35 N N 1.190 119.918 118.700 0.046 0.000 2.069 35 N HA -0.067 4.671 4.740 -0.003 0.000 0.191 35 N C -0.996 174.547 175.510 0.056 0.000 1.031 35 N CA 1.115 54.198 53.050 0.056 0.000 0.852 35 N CB -1.528 37.000 38.487 0.069 0.000 1.018 35 N HN 0.228 nan 8.380 nan 0.000 0.423 36 P HA -0.169 nan 4.420 nan 0.000 0.213 36 P C 1.140 178.463 177.300 0.039 0.000 1.176 36 P CA 2.181 65.311 63.100 0.049 0.000 0.919 36 P CB -0.216 31.513 31.700 0.048 0.000 0.791 37 A N -0.738 122.102 122.820 0.034 0.000 1.986 37 A HA -0.240 4.078 4.320 -0.003 0.000 0.220 37 A C 1.931 179.532 177.584 0.028 0.000 1.171 37 A CA 2.046 54.100 52.037 0.027 0.000 0.640 37 A CB -1.329 17.685 19.000 0.024 0.000 0.811 37 A HN 0.196 nan 8.150 nan 0.000 0.451 38 N N -1.123 117.597 118.700 0.034 0.000 2.336 38 N HA 0.148 4.886 4.740 -0.003 0.000 0.189 38 N C 1.117 176.651 175.510 0.041 0.000 1.113 38 N CA 0.970 54.041 53.050 0.036 0.000 0.858 38 N CB 0.210 38.720 38.487 0.039 0.000 0.970 38 N HN 0.634 nan 8.380 nan 0.000 0.471 39 G N 0.923 109.749 108.800 0.043 0.000 2.198 39 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.260 39 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.260 39 G C -0.049 174.887 174.900 0.061 0.000 1.025 39 G CA -0.110 45.019 45.100 0.048 0.000 0.769 39 G HN 0.212 nan 8.290 nan 0.000 0.507 40 I N 1.413 122.023 120.570 0.067 0.000 2.440 40 I HA 0.537 4.705 4.170 -0.003 0.000 0.294 40 I C 0.973 177.145 176.117 0.092 0.000 0.995 40 I CA 0.286 61.634 61.300 0.080 0.000 1.306 40 I CB 1.134 39.179 38.000 0.077 0.000 1.407 40 I HN 0.334 nan 8.210 nan 0.000 0.501 41 T N 1.400 116.018 114.554 0.107 0.000 2.901 41 T HA 0.938 5.286 4.350 -0.003 0.000 0.293 41 T C -0.166 174.608 174.700 0.124 0.000 1.084 41 T CA -0.654 61.527 62.100 0.135 0.000 1.008 41 T CB 2.671 71.630 68.868 0.153 0.000 1.170 41 T HN 0.999 nan 8.240 nan 0.000 0.509 42 G N -0.276 108.604 108.800 0.134 0.000 2.344 42 G HA2 0.484 4.442 3.960 -0.003 0.000 0.282 42 G HA3 0.484 4.442 3.960 -0.003 0.000 0.282 42 G C -2.488 172.395 174.900 -0.028 0.000 1.281 42 G CA -0.262 44.832 45.100 -0.011 0.000 0.877 42 G HN 1.371 nan 8.290 nan 0.000 0.494 43 L N -0.683 120.421 121.223 -0.198 0.000 2.526 43 L HA 0.893 5.232 4.340 -0.003 0.000 0.263 43 L C -1.861 174.931 176.870 -0.131 0.000 0.943 43 L CA -0.783 53.977 54.840 -0.133 0.000 0.859 43 L CB 1.966 43.944 42.059 -0.135 0.000 1.313 43 L HN 0.954 nan 8.230 nan 0.000 0.406 44 L N 5.136 126.324 121.223 -0.058 0.000 2.313 44 L HA 0.752 5.090 4.340 -0.003 0.000 0.283 44 L C -1.103 175.809 176.870 0.070 0.000 1.013 44 L CA 0.096 54.936 54.840 0.000 0.000 0.816 44 L CB 1.329 43.403 42.059 0.025 0.000 1.236 44 L HN 0.828 nan 8.230 nan 0.000 0.419 45 C N 4.201 123.574 119.300 0.123 0.000 2.411 45 C HA 0.486 4.944 4.460 -0.003 0.000 0.330 45 C C -0.824 174.329 174.990 0.271 0.000 1.224 45 C CA -0.669 58.451 59.018 0.171 0.000 1.770 45 C CB 0.866 28.716 27.740 0.184 0.000 2.297 45 C HN 0.713 nan 8.230 nan 0.000 0.507 46 Y N 2.117 122.466 120.300 0.083 0.000 2.388 46 Y HA 0.515 5.064 4.550 -0.002 0.000 0.328 46 Y C 0.033 175.867 175.900 -0.111 0.000 0.963 46 Y CA -0.252 57.801 58.100 -0.078 0.000 1.240 46 Y CB 1.103 39.496 38.460 -0.111 0.000 1.118 46 Y HN 0.613 nan 8.280 nan 0.000 0.484 47 S N 5.633 121.005 115.700 -0.546 0.000 2.577 47 S HA 0.530 4.998 4.470 -0.003 0.000 0.294 47 S C -0.362 173.790 174.600 -0.748 0.000 1.161 47 S CA -0.495 57.395 58.200 -0.517 0.000 1.143 47 S CB -0.531 62.510 63.200 -0.265 0.000 0.991 47 S HN 0.919 nan 8.310 nan 0.000 0.475 48 K N 4.732 124.512 120.400 -1.033 0.000 2.504 48 K HA 0.141 4.459 4.320 -0.003 0.000 0.278 48 K C -1.544 174.818 176.600 -0.396 0.000 1.025 48 K CA -0.182 55.604 56.287 -0.836 0.000 1.093 48 K CB -0.926 31.269 32.500 -0.508 0.000 0.873 48 K HN 0.694 nan 8.250 nan 0.000 0.483 49 P HA 0.245 nan 4.420 nan 0.000 0.262 49 P C -0.273 176.902 177.300 -0.209 0.000 1.304 49 P CA 0.394 63.375 63.100 -0.197 0.000 0.859 49 P CB 0.368 32.023 31.700 -0.075 0.000 1.310 50 A N 0.167 122.800 122.820 -0.311 0.000 2.312 50 A HA 0.639 4.957 4.320 -0.003 0.000 0.326 50 A C -0.732 176.741 177.584 -0.184 0.000 1.172 50 A CA -0.516 51.413 52.037 -0.180 0.000 0.821 50 A CB 0.451 19.381 19.000 -0.116 0.000 1.166 50 A HN 0.022 nan 8.150 nan 0.000 0.493 51 F N 0.883 120.909 119.950 0.128 0.000 2.425 51 F HA 0.587 5.111 4.527 -0.005 0.000 0.331 51 F C -0.044 175.733 175.800 -0.038 0.000 1.085 51 F CA -0.635 57.432 58.000 0.111 0.000 1.028 51 F CB 1.935 41.025 39.000 0.150 0.000 1.177 51 F HN 0.429 nan 8.300 nan 0.000 0.487 52 L N 3.560 124.851 121.223 0.113 0.000 2.406 52 L HA 0.449 4.787 4.340 -0.003 0.000 0.272 52 L C -1.136 175.631 176.870 -0.171 0.000 0.980 52 L CA -0.253 54.536 54.840 -0.085 0.000 0.831 52 L CB 1.702 43.745 42.059 -0.027 0.000 1.253 52 L HN 0.690 nan 8.230 nan 0.000 0.406 53 Q N 3.050 122.576 119.800 -0.457 0.000 2.375 53 Q HA 0.718 5.056 4.340 -0.003 0.000 0.271 53 Q C -1.984 173.829 176.000 -0.311 0.000 1.074 53 Q CA -0.727 54.852 55.803 -0.373 0.000 0.808 53 Q CB 2.798 31.306 28.738 -0.384 0.000 1.327 53 Q HN 0.613 nan 8.270 nan 0.000 0.441 54 V N 5.433 125.187 119.914 -0.266 0.000 2.513 54 V HA 0.605 4.723 4.120 -0.003 0.000 0.299 54 V C -1.368 174.630 176.094 -0.160 0.000 1.035 54 V CA -0.529 61.619 62.300 -0.254 0.000 0.889 54 V CB 1.373 32.895 31.823 -0.501 0.000 0.988 54 V HN 0.789 nan 8.190 nan 0.000 0.440 55 L N 6.135 127.343 121.223 -0.025 0.000 2.365 55 L HA 0.706 5.044 4.340 -0.003 0.000 0.273 55 L C -0.350 176.562 176.870 0.070 0.000 1.000 55 L CA -0.506 54.361 54.840 0.046 0.000 0.819 55 L CB 2.088 44.216 42.059 0.115 0.000 1.284 55 L HN 0.617 nan 8.230 nan 0.000 0.418 56 E N 1.177 121.435 120.200 0.096 0.000 2.288 56 E HA 0.823 5.172 4.350 -0.003 0.000 0.268 56 E C -0.396 176.276 176.600 0.121 0.000 0.885 56 E CA -0.737 55.740 56.400 0.128 0.000 0.767 56 E CB 2.891 32.688 29.700 0.161 0.000 1.220 56 E HN 0.770 nan 8.360 nan 0.000 0.427 57 G N 1.181 110.059 108.800 0.130 0.000 2.333 57 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.288 57 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.288 57 G C -1.297 173.675 174.900 0.121 0.000 1.286 57 G CA -1.010 44.154 45.100 0.108 0.000 0.865 57 G HN 0.486 nan 8.290 nan 0.000 0.506 58 E N -0.552 119.699 120.200 0.086 0.000 2.502 58 E HA 0.107 4.455 4.350 -0.003 0.000 0.261 58 E C 1.604 178.220 176.600 0.027 0.000 0.974 58 E CA 0.299 56.739 56.400 0.066 0.000 0.936 58 E CB 0.762 30.485 29.700 0.038 0.000 0.926 58 E HN 0.609 nan 8.360 nan 0.000 0.459 59 C N 4.270 123.540 119.300 -0.049 0.000 2.375 59 C HA -0.295 4.163 4.460 -0.003 0.000 0.274 59 C C 2.626 177.508 174.990 -0.180 0.000 1.190 59 C CA 2.210 61.035 59.018 -0.320 0.000 1.775 59 C CB -1.108 26.265 27.740 -0.611 0.000 2.067 59 C HN 0.953 nan 8.230 nan 0.000 0.463 60 E N -0.868 119.271 120.200 -0.101 0.000 2.058 60 E HA -0.263 4.085 4.350 -0.003 0.000 0.194 60 E C 1.911 178.504 176.600 -0.011 0.000 0.997 60 E CA 1.735 58.103 56.400 -0.053 0.000 0.801 60 E CB -0.718 28.962 29.700 -0.034 0.000 0.746 60 E HN 0.823 nan 8.360 nan 0.000 0.450 61 Q N -0.178 119.626 119.800 0.006 0.000 2.123 61 Q HA -0.015 4.323 4.340 -0.003 0.000 0.199 61 Q C 2.557 178.591 176.000 0.056 0.000 0.966 61 Q CA 1.307 57.130 55.803 0.033 0.000 0.845 61 Q CB -0.411 28.349 28.738 0.037 0.000 0.907 61 Q HN 0.482 nan 8.270 nan 0.000 0.439 62 V N 1.986 121.935 119.914 0.057 0.000 2.287 62 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 62 V C 1.789 177.955 176.094 0.119 0.000 1.053 62 V CA 2.109 64.462 62.300 0.088 0.000 1.027 62 V CB -0.740 31.140 31.823 0.095 0.000 0.646 62 V HN 0.394 nan 8.190 nan 0.000 0.447 63 N N -0.355 118.405 118.700 0.101 0.000 2.120 63 N HA -0.204 4.534 4.740 -0.003 0.000 0.188 63 N C 2.009 177.704 175.510 0.308 0.000 1.024 63 N CA 1.347 54.535 53.050 0.230 0.000 0.852 63 N CB -0.175 38.397 38.487 0.142 0.000 1.003 63 N HN 0.511 nan 8.380 nan 0.000 0.424 64 E N 0.601 120.889 120.200 0.147 0.000 2.051 64 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 64 E C 1.431 178.092 176.600 0.102 0.000 0.991 64 E CA 1.391 57.855 56.400 0.105 0.000 0.799 64 E CB -0.158 29.571 29.700 0.048 0.000 0.748 64 E HN 0.296 nan 8.360 nan 0.000 0.449 65 T N 0.442 115.052 114.554 0.094 0.000 2.674 65 T HA -0.191 4.157 4.350 -0.003 0.000 0.265 65 T C 1.667 176.397 174.700 0.050 0.000 1.039 65 T CA 1.627 63.768 62.100 0.069 0.000 1.150 65 T CB -0.740 68.176 68.868 0.079 0.000 0.864 65 T HN 0.366 nan 8.240 nan 0.000 0.427 66 Y N 1.606 121.877 120.300 -0.048 0.000 2.128 66 Y HA -0.279 4.270 4.550 -0.002 0.000 0.284 66 Y C 2.638 178.376 175.900 -0.270 0.000 1.154 66 Y CA 1.735 59.713 58.100 -0.203 0.000 1.149 66 Y CB -0.319 37.971 38.460 -0.282 0.000 0.976 66 Y HN 0.389 nan 8.280 nan 0.000 0.505 67 H N -0.450 118.487 119.070 -0.222 0.000 2.491 67 H HA -0.085 4.469 4.556 -0.004 0.000 0.290 67 H C 2.306 177.492 175.328 -0.236 0.000 1.050 67 H CA 1.364 57.237 56.048 -0.292 0.000 1.309 67 H CB -0.129 29.573 29.762 -0.100 0.000 1.392 67 H HN 0.390 nan 8.280 nan 0.000 0.554 68 R N 1.006 121.465 120.500 -0.069 0.000 2.066 68 R HA -0.062 4.276 4.340 -0.003 0.000 0.232 68 R C 2.343 178.572 176.300 -0.118 0.000 1.131 68 R CA 0.852 56.911 56.100 -0.069 0.000 0.955 68 R CB -0.125 30.156 30.300 -0.031 0.000 0.851 68 R HN 0.153 nan 8.270 nan 0.000 0.432 69 I N 0.314 120.782 120.570 -0.170 0.000 2.208 69 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 69 I C 2.164 178.205 176.117 -0.127 0.000 1.097 69 I CA 1.093 62.303 61.300 -0.150 0.000 1.363 69 I CB -0.210 37.691 38.000 -0.164 0.000 1.051 69 I HN 0.061 nan 8.210 nan 0.000 0.413 70 V N 0.197 119.862 119.914 -0.415 0.000 2.546 70 V HA -0.318 3.800 4.120 -0.003 0.000 0.254 70 V C 2.092 178.077 176.094 -0.181 0.000 1.076 70 V CA 1.781 63.828 62.300 -0.422 0.000 1.087 70 V CB -0.637 30.826 31.823 -0.600 0.000 0.674 70 V HN 0.493 nan 8.190 nan 0.000 0.470 71 Q N -0.783 118.948 119.800 -0.115 0.000 2.444 71 Q HA 0.016 4.354 4.340 -0.003 0.000 0.206 71 Q C 0.674 176.673 176.000 -0.002 0.000 0.948 71 Q CA -0.000 55.772 55.803 -0.051 0.000 0.946 71 Q CB 0.084 28.793 28.738 -0.048 0.000 1.027 71 Q HN 0.541 nan 8.270 nan 0.000 0.513 72 D N 0.215 120.641 120.400 0.043 0.000 2.348 72 D HA -0.000 4.638 4.640 -0.003 0.000 0.253 72 D C 0.724 177.094 176.300 0.117 0.000 1.161 72 D CA 0.361 54.389 54.000 0.047 0.000 0.876 72 D CB 1.172 41.948 40.800 -0.039 0.000 1.160 72 D HN 0.358 nan 8.370 nan 0.000 0.459 73 E N 3.688 123.924 120.200 0.060 0.000 2.516 73 E HA -0.126 4.222 4.350 -0.003 0.000 0.199 73 E C 1.668 178.332 176.600 0.106 0.000 1.069 73 E CA 0.721 57.168 56.400 0.078 0.000 0.876 73 E CB -0.374 29.348 29.700 0.037 0.000 0.843 73 E HN 0.518 nan 8.360 nan 0.000 0.530 74 R N -0.655 119.894 120.500 0.082 0.000 2.310 74 R HA 0.185 4.523 4.340 -0.003 0.000 0.202 74 R C 0.596 177.028 176.300 0.220 0.000 0.933 74 R CA 0.735 56.880 56.100 0.075 0.000 1.054 74 R CB -0.120 30.153 30.300 -0.045 0.000 0.985 74 R HN 0.877 nan 8.270 nan 0.000 0.489 75 H N -2.590 116.548 119.070 0.113 0.000 2.918 75 H HA 0.432 4.985 4.556 -0.004 0.000 0.303 75 H C -1.104 174.301 175.328 0.128 0.000 1.380 75 H CA -1.356 54.771 56.048 0.132 0.000 1.134 75 H CB 1.186 31.063 29.762 0.192 0.000 1.842 75 H HN 0.086 nan 8.280 nan 0.000 0.533 76 H N -2.541 116.562 119.070 0.055 0.000 2.918 76 H HA 0.493 5.047 4.556 -0.004 0.000 0.303 76 H C -0.722 174.570 175.328 -0.060 0.000 1.380 76 H CA -0.605 55.405 56.048 -0.063 0.000 1.134 76 H CB 1.043 30.811 29.762 0.009 0.000 1.842 76 H HN 0.755 nan 8.280 nan 0.000 0.533 77 S N 0.439 116.219 115.700 0.132 0.000 3.631 77 S HA -0.123 4.345 4.470 -0.003 0.000 0.366 77 S C -2.456 172.152 174.600 0.013 0.000 0.993 77 S CA 0.468 58.725 58.200 0.094 0.000 1.167 77 S CB -2.043 61.258 63.200 0.168 0.000 0.909 77 S HN 0.835 nan 8.310 nan 0.000 0.478 78 P HA 0.247 nan 4.420 nan 0.000 0.271 78 P C -0.509 176.853 177.300 0.104 0.000 1.216 78 P CA 0.091 63.203 63.100 0.019 0.000 0.776 78 P CB 0.555 32.173 31.700 -0.137 0.000 0.881 79 Q N 2.699 122.606 119.800 0.178 0.000 2.327 79 Q HA 0.428 4.766 4.340 -0.003 0.000 0.270 79 Q C -0.048 176.049 176.000 0.161 0.000 1.022 79 Q CA -0.727 55.157 55.803 0.135 0.000 0.773 79 Q CB 1.859 30.656 28.738 0.098 0.000 1.251 79 Q HN 0.492 nan 8.270 nan 0.000 0.457 80 I N 3.117 123.741 120.570 0.089 0.000 2.533 80 I HA 0.030 4.198 4.170 -0.003 0.000 0.284 80 I C 1.310 177.445 176.117 0.029 0.000 1.109 80 I CA 0.253 61.565 61.300 0.020 0.000 1.412 80 I CB 0.471 38.418 38.000 -0.089 0.000 1.396 80 I HN 0.605 nan 8.210 nan 0.000 0.543 81 I N 3.945 124.533 120.570 0.029 0.000 2.810 81 I HA 0.153 4.321 4.170 -0.003 0.000 0.262 81 I C 0.821 176.942 176.117 0.006 0.000 1.131 81 I CA 0.595 61.906 61.300 0.019 0.000 1.453 81 I CB 0.305 38.313 38.000 0.014 0.000 1.161 81 I HN 0.625 nan 8.210 nan 0.000 0.444 82 E N -0.265 119.933 120.200 -0.003 0.000 2.363 82 E HA 0.329 4.677 4.350 -0.003 0.000 0.281 82 E C -1.975 174.619 176.600 -0.010 0.000 0.953 82 E CA -0.595 55.802 56.400 -0.005 0.000 0.778 82 E CB 2.719 32.416 29.700 -0.004 0.000 1.220 82 E HN 0.085 nan 8.360 nan 0.000 0.431 83 C N 6.421 125.722 119.300 0.002 0.000 2.599 83 C HA 0.806 5.265 4.460 -0.003 0.000 0.354 83 C C -1.273 173.731 174.990 0.023 0.000 1.092 83 C CA -0.303 58.739 59.018 0.041 0.000 1.280 83 C CB -0.049 27.730 27.740 0.065 0.000 1.829 83 C HN 0.769 nan 8.230 nan 0.000 0.454 84 M N 5.805 125.329 119.600 -0.128 0.000 2.603 84 M HA 0.678 5.156 4.480 -0.003 0.000 0.275 84 M C -3.023 172.733 176.300 -0.907 0.000 1.226 84 M CA -1.457 53.610 55.300 -0.388 0.000 0.870 84 M CB 1.927 34.410 32.600 -0.195 0.000 1.716 84 M HN 0.255 nan 8.290 nan 0.000 0.482 85 P HA 0.335 nan 4.420 nan 0.000 0.269 85 P C -1.076 176.022 177.300 -0.337 0.000 1.209 85 P CA 0.004 62.607 63.100 -0.829 0.000 0.776 85 P CB 0.445 31.896 31.700 -0.414 0.000 0.876 86 I N -1.324 119.139 120.570 -0.179 0.000 2.892 86 I HA 0.505 4.673 4.170 -0.003 0.000 0.306 86 I C 1.015 177.111 176.117 -0.036 0.000 1.078 86 I CA -1.337 59.914 61.300 -0.080 0.000 1.032 86 I CB 2.501 40.481 38.000 -0.034 0.000 1.229 86 I HN 0.015 nan 8.210 nan 0.000 0.435 87 R N 1.904 122.389 120.500 -0.025 0.000 2.127 87 R HA 0.160 4.498 4.340 -0.003 0.000 0.217 87 R C 0.075 176.373 176.300 -0.003 0.000 1.074 87 R CA 0.745 56.838 56.100 -0.013 0.000 0.991 87 R CB -0.182 30.109 30.300 -0.016 0.000 0.895 87 R HN 0.782 nan 8.270 nan 0.000 0.450 88 R N -0.586 119.913 120.500 -0.002 0.000 2.690 88 R HA 0.408 4.746 4.340 -0.003 0.000 0.269 88 R C -0.993 175.313 176.300 0.010 0.000 1.037 88 R CA -0.893 55.209 56.100 0.003 0.000 0.877 88 R CB 1.357 31.651 30.300 -0.010 0.000 1.255 88 R HN -0.224 nan 8.270 nan 0.000 0.467 89 R N 0.654 121.166 120.500 0.021 0.000 2.679 89 R HA 0.149 4.487 4.340 -0.003 0.000 0.269 89 R C -0.002 176.285 176.300 -0.022 0.000 1.076 89 R CA 0.183 56.307 56.100 0.041 0.000 1.160 89 R CB 0.431 30.767 30.300 0.060 0.000 1.054 89 R HN 0.753 nan 8.270 nan 0.000 0.507 90 N N -0.219 118.445 118.700 -0.059 0.000 2.257 90 N HA 0.095 4.833 4.740 -0.003 0.000 0.200 90 N C -0.370 174.844 175.510 -0.494 0.000 1.163 90 N CA 0.040 52.899 53.050 -0.318 0.000 0.891 90 N CB 0.582 38.763 38.487 -0.510 0.000 1.067 90 N HN 0.352 nan 8.380 nan 0.000 0.497 91 F N 1.581 121.547 119.950 0.026 0.000 2.908 91 F HA 0.219 4.745 4.527 -0.002 0.000 0.328 91 F C 1.456 177.283 175.800 0.045 0.000 1.211 91 F CA -0.391 57.639 58.000 0.050 0.000 1.291 91 F CB 0.473 39.512 39.000 0.065 0.000 0.962 91 F HN 0.036 nan 8.300 nan 0.000 0.505 92 E N -0.565 119.690 120.200 0.091 0.000 2.482 92 E HA -0.048 4.300 4.350 -0.003 0.000 0.196 92 E C 1.682 178.273 176.600 -0.014 0.000 1.047 92 E CA 0.716 57.147 56.400 0.052 0.000 0.869 92 E CB -0.375 29.329 29.700 0.006 0.000 0.836 92 E HN 0.344 nan 8.360 nan 0.000 0.520 93 V N -0.001 119.876 119.914 -0.061 0.000 2.548 93 V HA -0.093 4.025 4.120 -0.003 0.000 0.249 93 V C 0.486 176.285 176.094 -0.493 0.000 1.055 93 V CA 1.238 63.350 62.300 -0.313 0.000 1.065 93 V CB -0.429 31.163 31.823 -0.385 0.000 0.681 93 V HN 0.240 nan 8.190 nan 0.000 0.462 94 W N -1.008 120.333 121.300 0.070 0.000 2.656 94 W HA 0.414 5.073 4.660 -0.002 0.000 0.327 94 W C 1.468 178.020 176.519 0.056 0.000 1.041 94 W CA 0.017 57.395 57.345 0.055 0.000 1.229 94 W CB 1.533 31.023 29.460 0.051 0.000 1.397 94 W HN -0.079 nan 8.180 nan 0.000 0.479 95 S N 1.587 117.466 115.700 0.299 0.000 2.370 95 S HA -0.101 4.367 4.470 -0.003 0.000 0.226 95 S C 0.520 175.224 174.600 0.173 0.000 1.033 95 S CA 1.100 59.413 58.200 0.189 0.000 1.011 95 S CB -0.075 63.215 63.200 0.150 0.000 0.852 95 S HN 0.490 nan 8.310 nan 0.000 0.457 96 M N 0.384 120.099 119.600 0.193 0.000 2.365 96 M HA 0.451 4.929 4.480 -0.003 0.000 0.288 96 M C -1.791 174.525 176.300 0.027 0.000 1.152 96 M CA -0.617 54.746 55.300 0.105 0.000 0.948 96 M CB 2.221 34.850 32.600 0.049 0.000 1.729 96 M HN 0.297 nan 8.290 nan 0.000 0.487 97 Q N 2.432 122.208 119.800 -0.040 0.000 2.365 97 Q HA 0.941 5.279 4.340 -0.003 0.000 0.269 97 Q C -1.837 174.046 176.000 -0.196 0.000 1.061 97 Q CA -0.661 54.992 55.803 -0.250 0.000 0.816 97 Q CB 2.078 30.689 28.738 -0.212 0.000 1.325 97 Q HN 0.914 nan 8.270 nan 0.000 0.446 98 A N 4.422 127.058 122.820 -0.308 0.000 2.374 98 A HA 0.698 5.016 4.320 -0.003 0.000 0.305 98 A C -1.416 175.950 177.584 -0.364 0.000 1.053 98 A CA -0.577 51.337 52.037 -0.204 0.000 0.726 98 A CB 1.123 20.115 19.000 -0.014 0.000 1.229 98 A HN 0.623 nan 8.150 nan 0.000 0.431 99 I N 2.554 123.021 120.570 -0.172 0.000 2.499 99 I HA 0.329 4.497 4.170 -0.003 0.000 0.288 99 I C 0.455 176.585 176.117 0.021 0.000 1.048 99 I CA -0.197 60.942 61.300 -0.268 0.000 1.062 99 I CB 1.645 39.371 38.000 -0.457 0.000 1.238 99 I HN 0.770 nan 8.210 nan 0.000 0.426 100 T N 3.317 117.940 114.554 0.116 0.000 2.794 100 T HA 0.586 4.935 4.350 -0.003 0.000 0.296 100 T C -0.108 174.635 174.700 0.073 0.000 0.949 100 T CA -0.569 61.632 62.100 0.169 0.000 1.101 100 T CB 1.165 70.156 68.868 0.206 0.000 0.905 100 T HN 0.260 nan 8.240 nan 0.000 0.516 101 V N 5.863 125.805 119.914 0.046 0.000 2.380 101 V HA 0.519 4.637 4.120 -0.003 0.000 0.286 101 V C 0.056 176.139 176.094 -0.019 0.000 1.015 101 V CA -0.839 61.498 62.300 0.061 0.000 0.834 101 V CB 0.231 32.132 31.823 0.131 0.000 1.009 101 V HN 1.144 nan 8.190 nan 0.000 0.428 102 N N 1.484 120.183 118.700 -0.002 0.000 3.344 102 N HA 0.287 5.025 4.740 -0.003 0.000 0.296 102 N C 0.118 175.622 175.510 -0.011 0.000 1.571 102 N CA -0.733 52.288 53.050 -0.048 0.000 0.844 102 N CB 1.714 40.153 38.487 -0.081 0.000 1.718 102 N HN 0.223 nan 8.380 nan 0.000 0.589 103 D N -0.362 120.022 120.400 -0.026 0.000 2.350 103 D HA 0.099 4.737 4.640 -0.003 0.000 0.216 103 D C 1.264 177.569 176.300 0.008 0.000 0.968 103 D CA 0.693 54.688 54.000 -0.008 0.000 0.894 103 D CB -0.021 40.766 40.800 -0.020 0.000 0.909 103 D HN 0.441 nan 8.370 nan 0.000 0.520 104 L N -0.473 120.757 121.223 0.012 0.000 2.592 104 L HA 0.172 4.510 4.340 -0.003 0.000 0.227 104 L C 0.877 177.775 176.870 0.045 0.000 1.127 104 L CA -0.197 54.658 54.840 0.025 0.000 0.884 104 L CB 0.015 42.087 42.059 0.023 0.000 1.065 104 L HN -0.164 nan 8.230 nan 0.000 0.457 105 S N 0.100 115.834 115.700 0.056 0.000 2.566 105 S HA -0.001 4.467 4.470 -0.003 0.000 0.280 105 S C 0.688 175.333 174.600 0.075 0.000 1.343 105 S CA -0.099 58.153 58.200 0.086 0.000 1.036 105 S CB 0.694 63.960 63.200 0.111 0.000 0.866 105 S HN 0.150 nan 8.310 nan 0.000 0.526 106 T N 2.459 117.063 114.554 0.082 0.000 2.908 106 T HA -0.026 4.322 4.350 -0.003 0.000 0.325 106 T C 1.564 176.297 174.700 0.055 0.000 1.092 106 T CA -0.036 62.098 62.100 0.057 0.000 1.125 106 T CB 0.211 69.105 68.868 0.044 0.000 1.016 106 T HN 0.553 nan 8.240 nan 0.000 0.550 107 E N 1.845 122.067 120.200 0.038 0.000 2.160 107 E HA -0.195 4.153 4.350 -0.003 0.000 0.195 107 E C 2.100 178.724 176.600 0.039 0.000 0.991 107 E CA 1.136 57.557 56.400 0.036 0.000 0.810 107 E CB -0.057 29.657 29.700 0.023 0.000 0.742 107 E HN 0.723 nan 8.360 nan 0.000 0.466 108 Q N 0.825 120.642 119.800 0.030 0.000 2.061 108 Q HA -0.159 4.179 4.340 -0.003 0.000 0.204 108 Q C 2.240 178.276 176.000 0.060 0.000 0.984 108 Q CA 1.727 57.546 55.803 0.026 0.000 0.846 108 Q CB 0.117 28.851 28.738 -0.006 0.000 0.902 108 Q HN 0.099 nan 8.270 nan 0.000 0.421 109 V N 0.934 120.900 119.914 0.088 0.000 2.358 109 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 109 V C 2.137 178.338 176.094 0.180 0.000 1.047 109 V CA 2.022 64.417 62.300 0.158 0.000 1.035 109 V CB -0.444 31.501 31.823 0.204 0.000 0.658 109 V HN 0.317 nan 8.190 nan 0.000 0.452 110 K N -0.213 120.263 120.400 0.127 0.000 2.148 110 K HA -0.124 4.194 4.320 -0.003 0.000 0.204 110 K C 2.192 178.856 176.600 0.106 0.000 1.050 110 K CA 1.708 58.063 56.287 0.113 0.000 0.942 110 K CB -0.325 32.221 32.500 0.076 0.000 0.724 110 K HN 0.468 nan 8.250 nan 0.000 0.446 111 T N 1.754 116.360 114.554 0.087 0.000 2.777 111 T HA -0.056 4.292 4.350 -0.003 0.000 0.266 111 T C 1.780 176.531 174.700 0.085 0.000 1.040 111 T CA 0.875 63.011 62.100 0.060 0.000 1.141 111 T CB -0.101 68.787 68.868 0.033 0.000 0.868 111 T HN 0.108 nan 8.240 nan 0.000 0.444 112 L N 0.819 122.135 121.223 0.156 0.000 2.046 112 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 112 L C 2.673 179.813 176.870 0.451 0.000 1.077 112 L CA 0.928 55.930 54.840 0.271 0.000 0.747 112 L CB -0.889 41.336 42.059 0.276 0.000 0.896 112 L HN 0.152 nan 8.230 nan 0.000 0.432 113 V N 0.039 120.205 119.914 0.419 0.000 2.255 113 V HA -0.315 3.803 4.120 -0.003 0.000 0.247 113 V C 2.418 178.587 176.094 0.124 0.000 1.051 113 V CA 1.876 64.314 62.300 0.230 0.000 1.018 113 V CB -0.493 31.398 31.823 0.113 0.000 0.641 113 V HN 0.308 nan 8.190 nan 0.000 0.445 114 L N 0.200 121.472 121.223 0.082 0.000 2.131 114 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 114 L C 2.443 179.287 176.870 -0.043 0.000 1.092 114 L CA 2.010 56.857 54.840 0.013 0.000 0.759 114 L CB -0.736 41.323 42.059 0.000 0.000 0.903 114 L HN 0.276 nan 8.230 nan 0.000 0.435 115 K N -1.443 118.906 120.400 -0.085 0.000 2.152 115 K HA -0.211 4.107 4.320 -0.003 0.000 0.206 115 K C 0.966 177.315 176.600 -0.418 0.000 1.048 115 K CA 1.805 57.909 56.287 -0.305 0.000 0.933 115 K CB -0.136 32.080 32.500 -0.472 0.000 0.721 115 K HN 0.473 nan 8.250 nan 0.000 0.447 116 Y N -0.257 120.086 120.300 0.071 0.000 2.531 116 Y HA 0.154 4.702 4.550 -0.003 0.000 0.249 116 Y C 0.163 176.066 175.900 0.004 0.000 1.168 116 Y CA -0.523 57.610 58.100 0.056 0.000 1.226 116 Y CB 1.013 39.544 38.460 0.117 0.000 1.177 116 Y HN 0.040 nan 8.280 nan 0.000 0.527 117 S N -2.523 113.222 115.700 0.074 0.000 2.661 117 S HA 0.452 4.920 4.470 -0.003 0.000 0.268 117 S C 0.869 175.444 174.600 -0.043 0.000 1.162 117 S CA -0.377 57.841 58.200 0.030 0.000 0.817 117 S CB 0.773 63.992 63.200 0.032 0.000 1.141 117 S HN 0.089 nan 8.310 nan 0.000 0.477 118 G N -0.555 108.207 108.800 -0.063 0.000 2.471 118 G HA2 0.317 4.275 3.960 -0.003 0.000 0.219 118 G HA3 0.317 4.275 3.960 -0.003 0.000 0.219 118 G C -0.088 174.398 174.900 -0.690 0.000 1.125 118 G CA 0.650 45.547 45.100 -0.338 0.000 0.775 118 G HN 0.492 nan 8.290 nan 0.000 0.548 119 F N -2.991 116.945 119.950 -0.023 0.000 2.754 119 F HA 0.397 4.923 4.527 -0.002 0.000 0.320 119 F C 1.220 177.006 175.800 -0.023 0.000 1.156 119 F CA -0.847 57.139 58.000 -0.023 0.000 0.950 119 F CB 0.995 39.977 39.000 -0.029 0.000 1.388 119 F HN -0.309 nan 8.300 nan 0.000 0.485 120 T N -0.566 114.113 114.554 0.207 0.000 3.085 120 T HA -0.013 4.335 4.350 -0.003 0.000 0.263 120 T C 0.545 175.289 174.700 0.074 0.000 1.127 120 T CA 1.209 63.376 62.100 0.111 0.000 1.103 120 T CB -0.437 68.485 68.868 0.090 0.000 0.921 120 T HN 0.595 nan 8.240 nan 0.000 0.510 121 T N 1.147 115.742 114.554 0.068 0.000 2.767 121 T HA 0.531 4.879 4.350 -0.003 0.000 0.288 121 T C -0.236 174.435 174.700 -0.048 0.000 0.963 121 T CA -0.969 61.123 62.100 -0.014 0.000 1.019 121 T CB 0.927 69.755 68.868 -0.065 0.000 0.923 121 T HN 0.010 nan 8.240 nan 0.000 0.468 122 L N 4.574 125.733 121.223 -0.105 0.000 2.500 122 L HA 0.372 4.710 4.340 -0.003 0.000 0.272 122 L C 0.114 176.888 176.870 -0.161 0.000 1.149 122 L CA 0.390 55.112 54.840 -0.196 0.000 0.897 122 L CB -0.280 41.616 42.059 -0.271 0.000 1.178 122 L HN 0.700 nan 8.230 nan 0.000 0.473 123 R N 6.109 126.529 120.500 -0.132 0.000 2.407 123 R HA 0.291 4.629 4.340 -0.003 0.000 0.298 123 R C -1.956 174.292 176.300 -0.086 0.000 1.166 123 R CA -1.510 54.534 56.100 -0.094 0.000 1.006 123 R CB 1.031 31.299 30.300 -0.053 0.000 1.145 123 R HN 0.456 nan 8.270 nan 0.000 0.538 124 P HA -0.199 nan 4.420 nan 0.000 0.218 124 P C 1.210 178.488 177.300 -0.037 0.000 1.148 124 P CA 1.316 64.371 63.100 -0.075 0.000 0.822 124 P CB 0.299 31.967 31.700 -0.053 0.000 0.784 125 S N -1.392 114.295 115.700 -0.021 0.000 2.607 125 S HA 0.157 4.625 4.470 -0.003 0.000 0.224 125 S C 1.576 176.180 174.600 0.006 0.000 0.969 125 S CA 0.446 58.645 58.200 -0.001 0.000 0.927 125 S CB -0.801 62.403 63.200 0.006 0.000 0.772 125 S HN 0.093 nan 8.310 nan 0.000 0.533 126 A N 0.887 123.710 122.820 0.004 0.000 2.462 126 A HA 0.647 4.965 4.320 -0.003 0.000 0.261 126 A C 0.333 177.929 177.584 0.021 0.000 1.323 126 A CA -0.415 51.637 52.037 0.025 0.000 0.913 126 A CB -0.283 18.748 19.000 0.052 0.000 1.028 126 A HN 0.579 nan 8.150 nan 0.000 0.511 127 M N 0.820 120.425 119.600 0.008 0.000 2.446 127 M HA 0.300 4.778 4.480 -0.003 0.000 0.294 127 M C -1.444 174.864 176.300 0.013 0.000 1.158 127 M CA -0.895 54.412 55.300 0.012 0.000 0.899 127 M CB 2.398 34.988 32.600 -0.017 0.000 1.687 127 M HN 0.412 nan 8.290 nan 0.000 0.455 128 D N 1.881 122.295 120.400 0.023 0.000 2.388 128 D HA 0.403 5.041 4.640 -0.003 0.000 0.254 128 D C -2.302 174.005 176.300 0.012 0.000 1.111 128 D CA -1.781 52.231 54.000 0.020 0.000 0.993 128 D CB 0.350 41.166 40.800 0.026 0.000 1.118 128 D HN 0.132 nan 8.370 nan 0.000 0.502 129 P HA -0.168 nan 4.420 nan 0.000 0.216 129 P C 1.148 178.450 177.300 0.003 0.000 1.153 129 P CA 1.521 64.624 63.100 0.006 0.000 0.858 129 P CB 0.139 31.843 31.700 0.006 0.000 0.789 130 E N -0.513 119.691 120.200 0.007 0.000 2.106 130 E HA -0.231 4.117 4.350 -0.003 0.000 0.192 130 E C 2.041 178.621 176.600 -0.032 0.000 0.984 130 E CA 1.003 57.404 56.400 0.002 0.000 0.806 130 E CB -0.175 29.537 29.700 0.020 0.000 0.750 130 E HN 0.283 nan 8.360 nan 0.000 0.458 131 Q N -0.306 119.486 119.800 -0.014 0.000 2.050 131 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 131 Q C 2.465 178.386 176.000 -0.132 0.000 0.980 131 Q CA 1.762 57.531 55.803 -0.057 0.000 0.840 131 Q CB -0.163 28.620 28.738 0.075 0.000 0.898 131 Q HN 0.403 nan 8.270 nan 0.000 0.424 132 C N 0.301 119.578 119.300 -0.038 0.000 2.413 132 C HA -0.169 4.289 4.460 -0.003 0.000 0.277 132 C C 2.582 177.592 174.990 0.034 0.000 1.228 132 C CA 0.600 59.623 59.018 0.008 0.000 1.731 132 C CB -1.079 26.661 27.740 0.001 0.000 2.042 132 C HN 0.525 nan 8.230 nan 0.000 0.468 133 L N 1.891 123.118 121.223 0.007 0.000 2.012 133 L HA -0.141 4.197 4.340 -0.003 0.000 0.210 133 L C 2.109 178.990 176.870 0.018 0.000 1.073 133 L CA 2.001 56.874 54.840 0.056 0.000 0.748 133 L CB -0.973 41.117 42.059 0.052 0.000 0.891 133 L HN 0.337 nan 8.230 nan 0.000 0.431 134 N N -1.066 117.540 118.700 -0.156 0.000 2.216 134 N HA -0.192 4.546 4.740 -0.003 0.000 0.183 134 N C 1.867 177.143 175.510 -0.390 0.000 1.017 134 N CA 1.502 54.379 53.050 -0.287 0.000 0.861 134 N CB -0.473 37.754 38.487 -0.432 0.000 0.986 134 N HN 0.465 nan 8.380 nan 0.000 0.428 135 F N 1.990 121.533 119.950 -0.677 0.000 2.065 135 F HA -0.161 4.363 4.527 -0.004 0.000 0.298 135 F C 2.112 177.908 175.800 -0.007 0.000 1.112 135 F CA 1.311 59.136 58.000 -0.291 0.000 1.212 135 F CB -0.333 38.570 39.000 -0.160 0.000 0.975 135 F HN -0.069 nan 8.300 nan 0.000 0.476 136 L N -0.122 121.084 121.223 -0.028 0.000 2.046 136 L HA -0.248 4.090 4.340 -0.003 0.000 0.208 136 L C 2.494 179.463 176.870 0.166 0.000 1.077 136 L CA 1.228 56.096 54.840 0.046 0.000 0.747 136 L CB -0.746 41.415 42.059 0.170 0.000 0.896 136 L HN 0.259 nan 8.230 nan 0.000 0.432 137 L N -0.616 120.700 121.223 0.155 0.000 2.046 137 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 137 L C 2.254 179.101 176.870 -0.038 0.000 1.077 137 L CA 1.121 55.961 54.840 0.000 0.000 0.747 137 L CB -0.621 41.389 42.059 -0.083 0.000 0.896 137 L HN 0.283 nan 8.230 nan 0.000 0.432 138 D N 0.058 120.417 120.400 -0.069 0.000 2.097 138 D HA -0.161 4.477 4.640 -0.003 0.000 0.195 138 D C 2.308 178.558 176.300 -0.084 0.000 0.989 138 D CA 1.035 55.006 54.000 -0.049 0.000 0.827 138 D CB -0.046 40.780 40.800 0.042 0.000 0.966 138 D HN 0.150 nan 8.370 nan 0.000 0.456 139 I N 1.283 121.720 120.570 -0.222 0.000 2.151 139 I HA -0.269 3.899 4.170 -0.003 0.000 0.243 139 I C 2.364 178.547 176.117 0.111 0.000 1.080 139 I CA 1.004 62.251 61.300 -0.090 0.000 1.339 139 I CB -0.889 36.956 38.000 -0.258 0.000 1.039 139 I HN -0.086 nan 8.210 nan 0.000 0.409 140 A N 0.196 123.084 122.820 0.112 0.000 2.019 140 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 140 A C 2.264 179.933 177.584 0.141 0.000 1.164 140 A CA 1.638 53.790 52.037 0.190 0.000 0.644 140 A CB -0.420 18.731 19.000 0.252 0.000 0.805 140 A HN 0.242 nan 8.150 nan 0.000 0.449 141 K N 0.227 120.666 120.400 0.064 0.000 2.097 141 K HA -0.069 4.249 4.320 -0.003 0.000 0.206 141 K C 1.659 178.277 176.600 0.031 0.000 1.049 141 K CA 1.724 58.029 56.287 0.030 0.000 0.933 141 K CB -0.368 32.131 32.500 -0.001 0.000 0.717 141 K HN 0.757 nan 8.250 nan 0.000 0.442 142 I N -3.432 117.151 120.570 0.021 0.000 3.645 142 I HA 0.106 4.274 4.170 -0.003 0.000 0.300 142 I C -0.319 175.696 176.117 -0.171 0.000 1.260 142 I CA -0.083 61.165 61.300 -0.087 0.000 1.365 142 I CB 0.141 38.042 38.000 -0.164 0.000 1.077 142 I HN -0.169 nan 8.210 nan 0.000 0.439 143 Y N 2.909 123.224 120.300 0.026 0.000 2.434 143 Y HA 0.466 5.014 4.550 -0.002 0.000 0.341 143 Y C 0.489 176.434 175.900 0.076 0.000 0.965 143 Y CA -0.579 57.535 58.100 0.023 0.000 1.205 143 Y CB 0.528 38.976 38.460 -0.019 0.000 1.121 143 Y HN 0.079 nan 8.280 nan 0.000 0.507 144 E N 3.400 123.710 120.200 0.183 0.000 2.345 144 E HA 0.588 4.937 4.350 -0.003 0.000 0.259 144 E C -0.673 176.035 176.600 0.180 0.000 1.117 144 E CA -0.310 56.228 56.400 0.231 0.000 0.913 144 E CB 0.576 30.376 29.700 0.167 0.000 1.057 144 E HN 0.572 nan 8.360 nan 0.000 0.432 145 L N 0.477 121.799 121.223 0.165 0.000 0.588 145 L HA -0.201 4.137 4.340 -0.003 0.000 0.356 145 L C 0.704 177.253 176.870 -0.534 0.000 1.004 145 L CA 0.431 55.218 54.840 -0.088 0.000 1.223 145 L CB -1.184 40.861 42.059 -0.024 0.000 0.066 145 L HN 0.704 nan 8.230 nan 0.000 0.099 146 S N -1.258 113.835 115.700 -1.012 0.000 2.607 146 S HA 0.202 4.670 4.470 -0.003 0.000 0.224 146 S C 0.073 174.231 174.600 -0.736 0.000 0.969 146 S CA 0.839 58.226 58.200 -1.355 0.000 0.927 146 S CB -0.537 61.882 63.200 -1.303 0.000 0.772 146 S HN 0.817 nan 8.310 nan 0.000 0.533 147 D N -0.299 119.770 120.400 -0.551 0.000 2.622 147 D HA 0.275 4.913 4.640 -0.003 0.000 0.255 147 D C -0.605 175.419 176.300 -0.460 0.000 1.246 147 D CA -0.875 52.721 54.000 -0.673 0.000 0.795 147 D CB 0.205 40.416 40.800 -0.982 0.000 1.369 147 D HN 0.009 nan 8.370 nan 0.000 0.425 148 N N 0.164 118.533 118.700 -0.553 0.000 2.282 148 N HA 0.085 4.823 4.740 -0.003 0.000 0.240 148 N C -0.303 175.191 175.510 -0.027 0.000 1.182 148 N CA -0.456 52.486 53.050 -0.180 0.000 0.874 148 N CB -0.308 38.106 38.487 -0.120 0.000 1.126 148 N HN 0.298 nan 8.380 nan 0.000 0.516 149 F N 0.071 119.941 119.950 -0.134 0.000 2.293 149 F HA 0.273 4.799 4.527 -0.000 0.000 0.297 149 F C 1.262 176.837 175.800 -0.374 0.000 1.089 149 F CA 0.137 57.952 58.000 -0.307 0.000 1.377 149 F CB -0.537 38.137 39.000 -0.544 0.000 1.051 149 F HN -0.034 nan 8.300 nan 0.000 0.511 150 F N -0.893 119.143 119.950 0.143 0.000 2.383 150 F HA 0.264 4.789 4.527 -0.003 0.000 0.287 150 F C 0.474 176.313 175.800 0.065 0.000 1.069 150 F CA 0.154 58.207 58.000 0.088 0.000 1.402 150 F CB -0.025 39.006 39.000 0.052 0.000 1.116 150 F HN -0.233 nan 8.300 nan 0.000 0.549 151 L N -0.020 121.341 121.223 0.230 0.000 2.436 151 L HA 0.398 4.736 4.340 -0.003 0.000 0.268 151 L C -1.256 175.699 176.870 0.140 0.000 0.974 151 L CA -0.552 54.381 54.840 0.154 0.000 0.826 151 L CB 1.546 43.684 42.059 0.133 0.000 1.291 151 L HN -0.108 nan 8.230 nan 0.000 0.406 152 D N 5.363 125.843 120.400 0.134 0.000 2.767 152 D HA 0.584 5.222 4.640 -0.003 0.000 0.241 152 D C -0.208 176.174 176.300 0.137 0.000 1.187 152 D CA 0.285 54.393 54.000 0.181 0.000 0.999 152 D CB -0.318 40.583 40.800 0.168 0.000 1.042 152 D HN 0.592 nan 8.370 nan 0.000 0.510 153 L N 0.000 121.291 121.223 0.113 0.000 2.949 153 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 153 L CA 0.000 54.842 54.840 0.003 0.000 0.813 153 L CB 0.000 41.993 42.059 -0.111 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502