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 3obu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVSESQLKK MVSKYKYRDL TVRETVNVIT LYKDLKPVLD SYGTXXXGSR DATA SEQUENCE ELMNLTGTIP VPYRGNTYNI PICLWLLDTY PYNPPICFVK PTSSMTIKTG DATA SEQUENCE KHVDANGKIY LPYLHEWKHP QSDLLGLIQV MIVVFGDEPP VFSRP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 A N 1.752 124.566 122.820 -0.010 0.000 2.605 2 A HA 0.808 5.126 4.320 -0.003 0.000 0.294 2 A C -1.183 176.393 177.584 -0.013 0.000 1.062 2 A CA -0.830 51.200 52.037 -0.012 0.000 0.682 2 A CB 1.342 20.335 19.000 -0.010 0.000 1.278 2 A HN 1.282 nan 8.150 nan 0.000 0.410 3 V N 2.505 122.410 119.914 -0.016 0.000 2.370 3 V HA 0.522 4.640 4.120 -0.003 0.000 0.279 3 V C 0.830 176.914 176.094 -0.017 0.000 1.029 3 V CA 0.025 62.314 62.300 -0.019 0.000 0.870 3 V CB 1.049 32.856 31.823 -0.026 0.000 0.984 3 V HN 1.110 nan 8.190 nan 0.000 0.451 4 S N 2.945 118.636 115.700 -0.015 0.000 2.617 4 S HA 0.282 4.750 4.470 -0.003 0.000 0.269 4 S C 0.841 175.432 174.600 -0.014 0.000 1.292 4 S CA -0.571 57.622 58.200 -0.012 0.000 1.010 4 S CB 1.100 64.294 63.200 -0.009 0.000 0.944 4 S HN 0.726 nan 8.310 nan 0.000 0.536 5 E N 0.792 120.986 120.200 -0.011 0.000 2.160 5 E HA -0.141 4.207 4.350 -0.003 0.000 0.195 5 E C 2.018 178.609 176.600 -0.014 0.000 0.991 5 E CA 1.161 57.554 56.400 -0.011 0.000 0.810 5 E CB -0.211 29.486 29.700 -0.004 0.000 0.742 5 E HN 0.695 nan 8.360 nan 0.000 0.466 6 S N 0.775 116.469 115.700 -0.010 0.000 2.368 6 S HA -0.262 4.207 4.470 -0.003 0.000 0.225 6 S C 2.083 176.674 174.600 -0.015 0.000 1.030 6 S CA 1.599 59.793 58.200 -0.009 0.000 0.999 6 S CB -0.064 63.133 63.200 -0.006 0.000 0.844 6 S HN 0.268 nan 8.310 nan 0.000 0.459 7 Q N -0.151 119.639 119.800 -0.017 0.000 2.167 7 Q HA 0.008 4.346 4.340 -0.003 0.000 0.202 7 Q C 2.116 178.095 176.000 -0.034 0.000 0.970 7 Q CA 1.178 56.968 55.803 -0.022 0.000 0.855 7 Q CB -0.107 28.619 28.738 -0.021 0.000 0.911 7 Q HN 0.583 nan 8.270 nan 0.000 0.438 8 L N 0.150 121.349 121.223 -0.039 0.000 2.044 8 L HA -0.146 4.192 4.340 -0.003 0.000 0.205 8 L C 2.380 179.206 176.870 -0.073 0.000 1.075 8 L CA 1.185 55.989 54.840 -0.061 0.000 0.747 8 L CB -0.329 41.698 42.059 -0.054 0.000 0.903 8 L HN 0.121 nan 8.230 nan 0.000 0.435 9 K N 0.272 120.644 120.400 -0.048 0.000 2.152 9 K HA -0.243 4.075 4.320 -0.003 0.000 0.206 9 K C 2.128 178.704 176.600 -0.041 0.000 1.048 9 K CA 1.344 57.606 56.287 -0.041 0.000 0.933 9 K CB -0.109 32.382 32.500 -0.016 0.000 0.721 9 K HN 0.194 nan 8.250 nan 0.000 0.447 10 K N 1.075 121.456 120.400 -0.032 0.000 2.057 10 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 10 K C 2.104 178.688 176.600 -0.026 0.000 1.050 10 K CA 1.127 57.403 56.287 -0.019 0.000 0.935 10 K CB 0.043 32.536 32.500 -0.012 0.000 0.715 10 K HN 0.050 nan 8.250 nan 0.000 0.439 11 M N 0.933 120.501 119.600 -0.052 0.000 2.159 11 M HA -0.121 4.358 4.480 -0.003 0.000 0.263 11 M C 1.782 178.016 176.300 -0.110 0.000 1.063 11 M CA 1.396 56.658 55.300 -0.063 0.000 1.110 11 M CB -0.074 32.472 32.600 -0.090 0.000 1.374 11 M HN 0.101 nan 8.290 nan 0.000 0.411 12 V N -3.526 116.258 119.914 -0.218 0.000 3.331 12 V HA 0.208 4.327 4.120 -0.003 0.000 0.332 12 V C 1.457 177.525 176.094 -0.043 0.000 1.341 12 V CA 0.030 62.087 62.300 -0.406 0.000 1.218 12 V CB -0.523 30.871 31.823 -0.715 0.000 1.152 12 V HN 0.186 nan 8.190 nan 0.000 0.445 13 S N 1.535 117.249 115.700 0.023 0.000 2.387 13 S HA -0.138 4.331 4.470 -0.003 0.000 0.230 13 S C 1.740 176.406 174.600 0.109 0.000 1.035 13 S CA 1.739 59.974 58.200 0.058 0.000 1.014 13 S CB -0.219 63.007 63.200 0.044 0.000 0.836 13 S HN 0.668 nan 8.310 nan 0.000 0.466 14 K N 0.221 120.732 120.400 0.185 0.000 2.404 14 K HA 0.200 4.518 4.320 -0.003 0.000 0.194 14 K C -0.424 176.292 176.600 0.192 0.000 1.023 14 K CA -0.028 56.354 56.287 0.159 0.000 1.094 14 K CB -0.158 32.417 32.500 0.124 0.000 0.841 14 K HN 0.351 nan 8.250 nan 0.000 0.523 15 Y N 1.776 122.079 120.300 0.005 0.000 2.379 15 Y HA 0.017 4.565 4.550 -0.004 0.000 0.337 15 Y C 1.845 177.696 175.900 -0.082 0.000 1.238 15 Y CA -0.239 57.861 58.100 -0.001 0.000 1.405 15 Y CB 0.702 39.199 38.460 0.060 0.000 1.310 15 Y HN -0.121 nan 8.280 nan 0.000 0.569 16 K N 0.861 121.196 120.400 -0.107 0.000 2.167 16 K HA -0.031 4.287 4.320 -0.003 0.000 0.203 16 K C -0.827 175.431 176.600 -0.570 0.000 1.052 16 K CA 1.006 57.016 56.287 -0.462 0.000 0.956 16 K CB 0.115 32.121 32.500 -0.823 0.000 0.735 16 K HN 0.626 nan 8.250 nan 0.000 0.451 17 Y N 0.505 120.912 120.300 0.177 0.000 2.787 17 Y HA 0.334 4.882 4.550 -0.004 0.000 0.352 17 Y C 0.510 176.528 175.900 0.196 0.000 1.027 17 Y CA -0.899 57.304 58.100 0.171 0.000 1.219 17 Y CB 0.929 39.508 38.460 0.199 0.000 1.110 17 Y HN -0.113 nan 8.280 nan 0.000 0.614 18 R N 0.091 120.727 120.500 0.227 0.000 2.061 18 R HA -0.117 4.221 4.340 -0.003 0.000 0.230 18 R C 1.020 177.398 176.300 0.130 0.000 1.140 18 R CA 1.738 57.931 56.100 0.155 0.000 0.940 18 R CB -0.014 30.341 30.300 0.092 0.000 0.839 18 R HN 0.440 nan 8.270 nan 0.000 0.429 19 D N 0.932 121.406 120.400 0.124 0.000 2.158 19 D HA -0.157 4.482 4.640 -0.003 0.000 0.197 19 D C 1.990 178.366 176.300 0.125 0.000 0.995 19 D CA 1.125 55.188 54.000 0.104 0.000 0.846 19 D CB -0.140 40.717 40.800 0.095 0.000 0.941 19 D HN 0.165 nan 8.370 nan 0.000 0.456 20 L N 0.388 121.711 121.223 0.167 0.000 2.056 20 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 20 L C 2.499 179.502 176.870 0.222 0.000 1.078 20 L CA 1.133 56.071 54.840 0.164 0.000 0.749 20 L CB -0.485 41.642 42.059 0.112 0.000 0.901 20 L HN 0.021 nan 8.230 nan 0.000 0.433 21 T N -0.827 113.891 114.554 0.274 0.000 2.777 21 T HA -0.134 4.215 4.350 -0.003 0.000 0.266 21 T C 1.988 176.764 174.700 0.128 0.000 1.040 21 T CA 1.184 63.471 62.100 0.310 0.000 1.141 21 T CB -0.131 68.914 68.868 0.295 0.000 0.868 21 T HN 0.039 nan 8.240 nan 0.000 0.444 22 V N 1.595 121.552 119.914 0.072 0.000 2.295 22 V HA -0.171 3.948 4.120 -0.003 0.000 0.246 22 V C 2.635 178.758 176.094 0.048 0.000 1.049 22 V CA 1.769 64.084 62.300 0.024 0.000 1.024 22 V CB -0.613 31.217 31.823 0.013 0.000 0.648 22 V HN 0.374 nan 8.190 nan 0.000 0.447 23 R N 0.199 120.746 120.500 0.077 0.000 2.083 23 R HA -0.264 4.075 4.340 -0.003 0.000 0.237 23 R C 2.333 178.685 176.300 0.088 0.000 1.137 23 R CA 2.322 58.468 56.100 0.076 0.000 0.951 23 R CB -0.270 30.082 30.300 0.087 0.000 0.851 23 R HN 0.522 nan 8.270 nan 0.000 0.434 24 E N -0.284 119.997 120.200 0.134 0.000 2.106 24 E HA -0.102 4.246 4.350 -0.003 0.000 0.192 24 E C 1.665 178.318 176.600 0.089 0.000 0.984 24 E CA 1.996 58.487 56.400 0.151 0.000 0.806 24 E CB -0.170 29.700 29.700 0.283 0.000 0.750 24 E HN 0.333 nan 8.360 nan 0.000 0.458 25 T N -0.222 114.359 114.554 0.045 0.000 2.708 25 T HA -0.126 4.223 4.350 -0.003 0.000 0.266 25 T C 1.870 176.577 174.700 0.012 0.000 1.037 25 T CA 1.432 63.530 62.100 -0.005 0.000 1.146 25 T CB -0.371 68.469 68.868 -0.047 0.000 0.865 25 T HN 0.015 nan 8.240 nan 0.000 0.435 26 V N 2.681 122.605 119.914 0.017 0.000 2.332 26 V HA -0.205 3.914 4.120 -0.003 0.000 0.248 26 V C 2.443 178.551 176.094 0.022 0.000 1.055 26 V CA 1.539 63.847 62.300 0.014 0.000 1.038 26 V CB -0.637 31.194 31.823 0.014 0.000 0.651 26 V HN 0.474 nan 8.190 nan 0.000 0.450 27 N N 0.198 118.920 118.700 0.038 0.000 2.104 27 N HA -0.136 4.602 4.740 -0.003 0.000 0.190 27 N C 1.792 177.332 175.510 0.052 0.000 1.024 27 N CA 1.515 54.589 53.050 0.039 0.000 0.853 27 N CB -0.532 37.989 38.487 0.058 0.000 1.008 27 N HN 0.378 nan 8.380 nan 0.000 0.424 28 V N 2.849 122.814 119.914 0.085 0.000 2.307 28 V HA -0.162 3.956 4.120 -0.003 0.000 0.245 28 V C 2.281 178.460 176.094 0.143 0.000 1.045 28 V CA 1.394 63.787 62.300 0.155 0.000 1.024 28 V CB -0.598 31.300 31.823 0.126 0.000 0.651 28 V HN 0.368 nan 8.190 nan 0.000 0.449 29 I N -1.917 118.694 120.570 0.069 0.000 2.830 29 I HA -0.102 4.067 4.170 -0.003 0.000 0.263 29 I C 2.018 178.146 176.117 0.019 0.000 1.230 29 I CA 1.489 62.817 61.300 0.048 0.000 1.480 29 I CB -0.799 37.209 38.000 0.014 0.000 1.095 29 I HN 0.198 nan 8.210 nan 0.000 0.455 30 T N 1.509 116.062 114.554 -0.002 0.000 2.937 30 T HA 0.037 4.385 4.350 -0.003 0.000 0.260 30 T C 1.726 176.378 174.700 -0.080 0.000 1.051 30 T CA 1.132 63.213 62.100 -0.031 0.000 1.141 30 T CB -0.051 68.800 68.868 -0.028 0.000 0.879 30 T HN 0.298 nan 8.240 nan 0.000 0.459 31 L N -0.146 120.996 121.223 -0.135 0.000 2.127 31 L HA 0.239 4.577 4.340 -0.003 0.000 0.203 31 L C -0.260 176.315 176.870 -0.492 0.000 1.080 31 L CA 1.282 55.917 54.840 -0.341 0.000 0.768 31 L CB -0.178 41.599 42.059 -0.471 0.000 0.924 31 L HN 0.184 nan 8.230 nan 0.000 0.444 32 Y N 0.810 121.104 120.300 -0.010 0.000 2.931 32 Y HA 0.291 4.838 4.550 -0.005 0.000 0.330 32 Y C 1.211 177.103 175.900 -0.014 0.000 1.115 32 Y CA -0.926 57.168 58.100 -0.010 0.000 1.283 32 Y CB 0.204 38.658 38.460 -0.009 0.000 1.215 32 Y HN -0.070 nan 8.280 nan 0.000 0.534 33 K N 0.272 120.708 120.400 0.060 0.000 2.286 33 K HA -0.157 4.162 4.320 -0.003 0.000 0.203 33 K C 0.301 176.926 176.600 0.041 0.000 1.045 33 K CA 1.109 57.415 56.287 0.033 0.000 0.935 33 K CB 0.129 32.634 32.500 0.007 0.000 0.737 33 K HN 0.645 nan 8.250 nan 0.000 0.460 34 D N 0.370 120.809 120.400 0.064 0.000 2.325 34 D HA 0.084 4.722 4.640 -0.003 0.000 0.225 34 D C 0.150 176.466 176.300 0.026 0.000 1.096 34 D CA 0.120 54.143 54.000 0.039 0.000 0.844 34 D CB 0.321 41.145 40.800 0.039 0.000 0.925 34 D HN 0.098 nan 8.370 nan 0.000 0.513 35 L N 0.976 122.222 121.223 0.038 0.000 2.307 35 L HA 0.367 4.706 4.340 -0.003 0.000 0.284 35 L C 0.163 177.025 176.870 -0.013 0.000 1.023 35 L CA -0.507 54.335 54.840 0.003 0.000 0.810 35 L CB 2.007 44.075 42.059 0.015 0.000 1.231 35 L HN -0.312 nan 8.230 nan 0.000 0.423 36 K N 5.474 125.847 120.400 -0.044 0.000 2.378 36 K HA 0.552 4.871 4.320 -0.003 0.000 0.252 36 K C -2.712 173.838 176.600 -0.083 0.000 0.931 36 K CA -1.767 54.489 56.287 -0.052 0.000 0.794 36 K CB 2.652 35.124 32.500 -0.046 0.000 1.181 36 K HN 0.171 nan 8.250 nan 0.000 0.425 37 P HA 0.135 nan 4.420 nan 0.000 0.281 37 P C -0.960 176.280 177.300 -0.101 0.000 1.252 37 P CA -0.416 62.623 63.100 -0.102 0.000 0.778 37 P CB 1.247 32.895 31.700 -0.086 0.000 0.895 38 V N 4.595 124.430 119.914 -0.133 0.000 2.709 38 V HA 0.290 4.408 4.120 -0.003 0.000 0.308 38 V C -0.147 175.889 176.094 -0.097 0.000 1.062 38 V CA -0.864 61.368 62.300 -0.113 0.000 0.901 38 V CB 2.213 33.951 31.823 -0.142 0.000 1.003 38 V HN 0.394 nan 8.190 nan 0.000 0.425 39 L N 3.975 125.178 121.223 -0.035 0.000 2.265 39 L HA 0.829 5.168 4.340 -0.003 0.000 0.289 39 L C -0.773 176.138 176.870 0.068 0.000 1.033 39 L CA 0.689 55.545 54.840 0.026 0.000 0.814 39 L CB 0.946 43.023 42.059 0.031 0.000 1.203 39 L HN 0.838 nan 8.230 nan 0.000 0.423 40 D N 1.653 122.147 120.400 0.156 0.000 2.583 40 D HA 0.514 5.152 4.640 -0.003 0.000 0.248 40 D C -1.036 175.466 176.300 0.336 0.000 1.209 40 D CA -0.205 53.928 54.000 0.221 0.000 0.848 40 D CB 2.036 42.967 40.800 0.217 0.000 1.431 40 D HN 0.551 nan 8.370 nan 0.000 0.436 41 S N 0.653 116.504 115.700 0.251 0.000 2.565 41 S HA 0.318 4.786 4.470 -0.003 0.000 0.276 41 S C -0.549 174.177 174.600 0.211 0.000 1.326 41 S CA -0.485 57.831 58.200 0.193 0.000 1.045 41 S CB 0.459 63.720 63.200 0.102 0.000 0.918 41 S HN 0.472 nan 8.310 nan 0.000 0.505 42 Y N 1.820 122.053 120.300 -0.111 0.000 2.426 42 Y HA 0.515 5.062 4.550 -0.005 0.000 0.325 42 Y C 1.096 176.839 175.900 -0.261 0.000 0.989 42 Y CA 0.249 58.118 58.100 -0.386 0.000 1.284 42 Y CB 0.444 38.485 38.460 -0.699 0.000 1.104 42 Y HN 1.121 nan 8.280 nan 0.000 0.481 43 G N 2.939 111.461 108.800 -0.463 0.000 2.458 43 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.237 43 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.237 43 G C 0.219 175.002 174.900 -0.196 0.000 1.113 43 G CA 0.627 45.489 45.100 -0.397 0.000 0.655 43 G HN 0.687 nan 8.290 nan 0.000 0.513 49 S N -0.166 115.541 115.700 0.012 0.000 2.527 49 S HA 0.206 4.674 4.470 -0.003 0.000 0.222 49 S C 1.213 175.831 174.600 0.029 0.000 0.985 49 S CA 0.349 58.560 58.200 0.018 0.000 0.921 49 S CB 0.257 63.461 63.200 0.007 0.000 0.772 49 S HN 0.208 nan 8.310 nan 0.000 0.529 50 R N 2.692 123.209 120.500 0.029 0.000 2.870 50 R HA 0.295 4.634 4.340 -0.003 0.000 0.254 50 R C -0.833 175.526 176.300 0.098 0.000 1.392 50 R CA -0.043 56.085 56.100 0.047 0.000 1.322 50 R CB -0.262 30.051 30.300 0.022 0.000 1.205 50 R HN 0.394 nan 8.270 nan 0.000 0.597 51 E N 3.438 123.707 120.200 0.115 0.000 2.249 51 E HA 0.319 4.667 4.350 -0.003 0.000 0.280 51 E C -0.599 176.134 176.600 0.222 0.000 1.016 51 E CA -0.416 56.086 56.400 0.170 0.000 0.830 51 E CB 1.453 31.236 29.700 0.139 0.000 1.081 51 E HN 0.379 nan 8.360 nan 0.000 0.395 52 L N 2.341 123.753 121.223 0.314 0.000 2.415 52 L HA 0.490 4.828 4.340 -0.003 0.000 0.256 52 L C -0.567 176.521 176.870 0.362 0.000 1.010 52 L CA -0.925 54.148 54.840 0.389 0.000 0.826 52 L CB 2.212 44.489 42.059 0.363 0.000 1.405 52 L HN 0.455 nan 8.230 nan 0.000 0.410 53 M N 2.847 122.635 119.600 0.313 0.000 2.233 53 M HA 0.377 4.855 4.480 -0.003 0.000 0.355 53 M C -1.007 175.274 176.300 -0.031 0.000 1.191 53 M CA -0.131 55.208 55.300 0.064 0.000 1.101 53 M CB 1.107 33.664 32.600 -0.072 0.000 1.592 53 M HN 0.759 nan 8.290 nan 0.000 0.461 54 N N 4.153 122.697 118.700 -0.259 0.000 2.405 54 N HA 0.573 5.311 4.740 -0.003 0.000 0.285 54 N C -2.025 173.282 175.510 -0.339 0.000 1.262 54 N CA -0.924 51.857 53.050 -0.449 0.000 0.773 54 N CB 1.261 39.061 38.487 -1.144 0.000 1.490 54 N HN 0.689 nan 8.380 nan 0.000 0.486 55 L N 0.651 121.693 121.223 -0.301 0.000 2.276 55 L HA 0.499 4.838 4.340 -0.003 0.000 0.286 55 L C -0.533 176.210 176.870 -0.212 0.000 1.024 55 L CA -0.591 54.125 54.840 -0.206 0.000 0.826 55 L CB 1.420 43.390 42.059 -0.148 0.000 1.211 55 L HN 0.624 nan 8.230 nan 0.000 0.422 56 T N 2.027 116.471 114.554 -0.184 0.000 2.829 56 T HA 0.841 5.190 4.350 -0.003 0.000 0.280 56 T C 0.305 174.950 174.700 -0.091 0.000 0.999 56 T CA -0.218 61.789 62.100 -0.154 0.000 0.983 56 T CB 2.145 70.909 68.868 -0.172 0.000 0.968 56 T HN 0.936 nan 8.240 nan 0.000 0.446 57 G N 1.791 110.551 108.800 -0.067 0.000 2.403 57 G HA2 0.423 4.381 3.960 -0.003 0.000 0.223 57 G HA3 0.423 4.381 3.960 -0.003 0.000 0.223 57 G C -0.749 174.134 174.900 -0.029 0.000 1.287 57 G CA -0.100 44.977 45.100 -0.039 0.000 0.982 57 G HN 0.995 nan 8.290 nan 0.000 0.471 58 T N -1.453 113.093 114.554 -0.012 0.000 2.916 58 T HA 0.779 5.127 4.350 -0.003 0.000 0.292 58 T C -0.202 174.499 174.700 0.002 0.000 1.055 58 T CA -0.225 61.872 62.100 -0.006 0.000 1.009 58 T CB 1.802 70.675 68.868 0.009 0.000 1.118 58 T HN 1.580 nan 8.240 nan 0.000 0.497 59 I N -1.167 119.402 120.570 -0.002 0.000 2.608 59 I HA 0.653 4.822 4.170 -0.003 0.000 0.295 59 I C -2.940 173.208 176.117 0.052 0.000 1.049 59 I CA -3.242 58.054 61.300 -0.007 0.000 1.063 59 I CB 2.671 40.595 38.000 -0.127 0.000 1.248 59 I HN 0.353 nan 8.210 nan 0.000 0.424 60 P HA 0.179 nan 4.420 nan 0.000 0.281 60 P C -0.737 176.627 177.300 0.106 0.000 1.286 60 P CA -0.101 63.056 63.100 0.096 0.000 0.772 60 P CB 1.459 33.219 31.700 0.100 0.000 0.862 61 V N 6.820 126.810 119.914 0.127 0.000 2.407 61 V HA 0.327 4.446 4.120 -0.003 0.000 0.291 61 V C -2.029 174.191 176.094 0.210 0.000 1.018 61 V CA -2.149 60.246 62.300 0.159 0.000 0.842 61 V CB 2.048 33.972 31.823 0.170 0.000 0.996 61 V HN 0.501 nan 8.190 nan 0.000 0.426 62 P HA 0.295 nan 4.420 nan 0.000 0.281 62 P C -1.560 175.927 177.300 0.311 0.000 1.252 62 P CA -0.238 62.978 63.100 0.193 0.000 0.778 62 P CB 0.976 32.744 31.700 0.113 0.000 0.895 63 Y N 3.553 123.981 120.300 0.213 0.000 2.358 63 Y HA 0.283 4.832 4.550 -0.001 0.000 0.324 63 Y C 0.600 176.630 175.900 0.216 0.000 1.123 63 Y CA -0.655 57.565 58.100 0.201 0.000 1.067 63 Y CB 1.441 40.003 38.460 0.171 0.000 1.230 63 Y HN 0.434 nan 8.280 nan 0.000 0.429 64 R N 4.367 124.651 120.500 -0.360 0.000 3.416 64 R HA -0.235 4.104 4.340 -0.003 0.000 0.263 64 R C 0.939 177.195 176.300 -0.073 0.000 1.053 64 R CA 1.361 57.279 56.100 -0.303 0.000 0.705 64 R CB -1.661 28.346 30.300 -0.488 0.000 1.124 64 R HN 1.605 nan 8.270 nan 0.000 0.444 65 G N -1.302 107.489 108.800 -0.015 0.000 2.195 65 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.246 65 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.246 65 G C -0.052 174.852 174.900 0.006 0.000 0.984 65 G CA 0.409 45.510 45.100 0.002 0.000 0.633 65 G HN 0.522 nan 8.290 nan 0.000 0.525 66 N N -0.482 118.238 118.700 0.032 0.000 2.265 66 N HA 0.654 5.393 4.740 -0.003 0.000 0.300 66 N C -0.901 174.509 175.510 -0.167 0.000 1.148 66 N CA -0.415 52.573 53.050 -0.103 0.000 0.772 66 N CB 1.708 40.083 38.487 -0.188 0.000 1.434 66 N HN 0.044 nan 8.380 nan 0.000 0.481 67 T N 1.360 115.734 114.554 -0.300 0.000 2.771 67 T HA 0.391 4.740 4.350 -0.003 0.000 0.281 67 T C -1.126 173.327 174.700 -0.411 0.000 0.982 67 T CA -0.204 61.777 62.100 -0.198 0.000 0.978 67 T CB 0.051 68.870 68.868 -0.081 0.000 0.930 67 T HN 0.237 nan 8.240 nan 0.000 0.447 68 Y N 1.699 122.025 120.300 0.043 0.000 2.446 68 Y HA 0.401 4.942 4.550 -0.016 0.000 0.338 68 Y C 0.834 176.734 175.900 -0.000 0.000 1.055 68 Y CA -1.305 56.802 58.100 0.012 0.000 1.101 68 Y CB 1.174 39.623 38.460 -0.017 0.000 1.221 68 Y HN 0.464 nan 8.280 nan 0.000 0.460 69 N N 3.333 122.109 118.700 0.126 0.000 2.767 69 N HA 0.193 4.931 4.740 -0.003 0.000 0.238 69 N C -0.925 174.611 175.510 0.043 0.000 1.083 69 N CA -0.119 52.971 53.050 0.067 0.000 0.964 69 N CB 0.538 39.050 38.487 0.041 0.000 1.252 69 N HN 0.445 nan 8.380 nan 0.000 0.512 70 I N 3.692 124.275 120.570 0.022 0.000 2.517 70 I HA 0.103 4.272 4.170 -0.003 0.000 0.285 70 I C -1.799 174.287 176.117 -0.051 0.000 1.106 70 I CA -2.143 59.124 61.300 -0.055 0.000 1.402 70 I CB 0.132 38.066 38.000 -0.109 0.000 1.399 70 I HN 0.083 nan 8.210 nan 0.000 0.535 71 P HA 0.334 nan 4.420 nan 0.000 0.282 71 P C -0.636 176.641 177.300 -0.039 0.000 1.274 71 P CA -0.047 63.028 63.100 -0.042 0.000 0.770 71 P CB 0.955 32.634 31.700 -0.035 0.000 0.867 72 I N 0.689 121.245 120.570 -0.022 0.000 3.174 72 I HA 0.751 4.919 4.170 -0.003 0.000 0.313 72 I C -1.387 174.723 176.117 -0.012 0.000 1.155 72 I CA -1.315 59.990 61.300 0.008 0.000 0.977 72 I CB 2.391 40.406 38.000 0.025 0.000 1.248 72 I HN 0.317 nan 8.210 nan 0.000 0.453 73 C N 4.215 123.527 119.300 0.021 0.000 2.505 73 C HA 0.628 5.086 4.460 -0.003 0.000 0.342 73 C C -0.865 174.091 174.990 -0.056 0.000 1.121 73 C CA -0.448 58.518 59.018 -0.086 0.000 1.306 73 C CB 0.461 28.145 27.740 -0.093 0.000 1.897 73 C HN 0.732 nan 8.230 nan 0.000 0.446 74 L N 5.569 126.691 121.223 -0.169 0.000 2.277 74 L HA 0.425 4.763 4.340 -0.003 0.000 0.284 74 L C -0.785 175.977 176.870 -0.180 0.000 1.028 74 L CA -0.244 54.532 54.840 -0.106 0.000 0.835 74 L CB 0.612 42.608 42.059 -0.104 0.000 1.215 74 L HN 0.663 nan 8.230 nan 0.000 0.425 75 W N 4.769 126.016 121.300 -0.089 0.000 2.345 75 W HA 0.392 5.057 4.660 0.007 0.000 0.308 75 W C -0.208 176.218 176.519 -0.154 0.000 1.273 75 W CA -0.292 56.953 57.345 -0.167 0.000 1.243 75 W CB 0.618 29.870 29.460 -0.346 0.000 1.260 75 W HN 0.276 nan 8.180 nan 0.000 0.509 76 L N 5.830 127.113 121.223 0.100 0.000 2.260 76 L HA 0.337 4.676 4.340 -0.003 0.000 0.289 76 L C 0.342 177.335 176.870 0.206 0.000 1.057 76 L CA -0.783 54.104 54.840 0.079 0.000 0.811 76 L CB 0.037 42.087 42.059 -0.016 0.000 1.184 76 L HN 0.286 nan 8.230 nan 0.000 0.429 77 L N 2.746 124.039 121.223 0.117 0.000 2.476 77 L HA 0.029 4.368 4.340 -0.003 0.000 0.264 77 L C 1.407 178.147 176.870 -0.218 0.000 1.224 77 L CA -0.409 54.420 54.840 -0.018 0.000 0.821 77 L CB 0.500 42.556 42.059 -0.005 0.000 1.101 77 L HN 0.672 nan 8.230 nan 0.000 0.488 78 D N -1.078 119.025 120.400 -0.495 0.000 2.392 78 D HA -0.123 4.515 4.640 -0.003 0.000 0.228 78 D C 1.240 177.386 176.300 -0.256 0.000 1.003 78 D CA 0.987 54.477 54.000 -0.849 0.000 0.917 78 D CB -0.401 40.021 40.800 -0.631 0.000 0.890 78 D HN 0.720 nan 8.370 nan 0.000 0.532 79 T N -4.035 110.515 114.554 -0.007 0.000 3.054 79 T HA 0.063 4.411 4.350 -0.003 0.000 0.255 79 T C 0.438 175.372 174.700 0.390 0.000 1.035 79 T CA -0.806 61.442 62.100 0.246 0.000 0.941 79 T CB -0.701 68.274 68.868 0.177 0.000 1.026 79 T HN 0.085 nan 8.240 nan 0.000 0.533 80 Y N 4.401 124.839 120.300 0.230 0.000 2.597 80 Y HA 0.241 4.792 4.550 0.002 0.000 0.336 80 Y C -1.646 174.421 175.900 0.278 0.000 1.216 80 Y CA -1.706 56.514 58.100 0.199 0.000 1.463 80 Y CB 1.145 39.723 38.460 0.196 0.000 1.303 80 Y HN -0.023 nan 8.280 nan 0.000 0.576 81 P HA -0.018 nan 4.420 nan 0.000 0.257 81 P C 0.157 177.075 177.300 -0.635 0.000 1.325 81 P CA 0.806 63.045 63.100 -1.435 0.000 0.850 81 P CB -0.062 30.910 31.700 -1.214 0.000 1.324 82 Y N -0.132 119.935 120.300 -0.387 0.000 2.395 82 Y HA 0.046 4.595 4.550 -0.003 0.000 0.293 82 Y C 1.225 177.126 175.900 0.002 0.000 1.123 82 Y CA 0.659 58.660 58.100 -0.165 0.000 1.227 82 Y CB -0.094 38.201 38.460 -0.274 0.000 1.012 82 Y HN 0.003 nan 8.280 nan 0.000 0.552 83 N N 0.441 119.149 118.700 0.014 0.000 2.314 83 N HA 0.246 4.985 4.740 -0.003 0.000 0.304 83 N C -2.853 172.361 175.510 -0.493 0.000 1.073 83 N CA -1.884 51.100 53.050 -0.111 0.000 0.822 83 N CB 1.656 40.126 38.487 -0.029 0.000 1.280 83 N HN -0.165 nan 8.380 nan 0.000 0.489 84 P HA 0.214 nan 4.420 nan 0.000 0.272 84 P C -2.588 174.378 177.300 -0.557 0.000 1.230 84 P CA -0.820 61.485 63.100 -1.326 0.000 0.788 84 P CB 0.007 31.167 31.700 -0.899 0.000 0.949 85 P HA 0.269 nan 4.420 nan 0.000 0.274 85 P C -0.266 176.949 177.300 -0.143 0.000 1.246 85 P CA -0.046 62.943 63.100 -0.185 0.000 0.795 85 P CB 0.730 32.331 31.700 -0.166 0.000 1.006 86 I N 1.324 121.869 120.570 -0.042 0.000 2.321 86 I HA 0.223 4.391 4.170 -0.003 0.000 0.291 86 I C 0.069 176.170 176.117 -0.028 0.000 0.998 86 I CA -0.527 60.730 61.300 -0.073 0.000 1.227 86 I CB 0.661 38.673 38.000 0.019 0.000 1.368 86 I HN 0.194 nan 8.210 nan 0.000 0.466 87 C N 6.331 125.488 119.300 -0.238 0.000 2.382 87 C HA 0.684 5.142 4.460 -0.003 0.000 0.327 87 C C -0.307 174.468 174.990 -0.360 0.000 1.250 87 C CA -0.723 58.210 59.018 -0.141 0.000 1.707 87 C CB 0.337 28.041 27.740 -0.060 0.000 2.272 87 C HN 0.503 nan 8.230 nan 0.000 0.506 88 F N 0.728 120.754 119.950 0.128 0.000 2.588 88 F HA 0.603 5.126 4.527 -0.007 0.000 0.314 88 F C -0.024 175.815 175.800 0.066 0.000 1.069 88 F CA -0.914 57.160 58.000 0.122 0.000 0.931 88 F CB 1.327 40.433 39.000 0.176 0.000 1.260 88 F HN 0.236 nan 8.300 nan 0.000 0.465 89 V N 2.498 122.552 119.914 0.235 0.000 2.509 89 V HA 0.364 4.482 4.120 -0.003 0.000 0.284 89 V C -0.274 175.879 176.094 0.098 0.000 1.047 89 V CA -0.873 61.469 62.300 0.070 0.000 0.952 89 V CB 1.367 33.165 31.823 -0.041 0.000 0.988 89 V HN 0.494 nan 8.190 nan 0.000 0.469 90 K N 5.117 125.540 120.400 0.038 0.000 2.606 90 K HA 0.351 4.670 4.320 -0.003 0.000 0.196 90 K C -2.593 174.006 176.600 -0.002 0.000 1.048 90 K CA -1.810 54.495 56.287 0.030 0.000 1.017 90 K CB 1.082 33.595 32.500 0.022 0.000 1.413 90 K HN 0.444 nan 8.250 nan 0.000 0.568 91 P HA -0.039 nan 4.420 nan 0.000 0.266 91 P C 0.226 177.522 177.300 -0.006 0.000 1.195 91 P CA 0.147 63.238 63.100 -0.016 0.000 0.768 91 P CB 0.644 32.339 31.700 -0.010 0.000 0.838 92 T N -1.705 112.844 114.554 -0.008 0.000 2.849 92 T HA 0.175 4.523 4.350 -0.003 0.000 0.276 92 T C 1.604 176.307 174.700 0.004 0.000 0.971 92 T CA 0.033 62.132 62.100 -0.001 0.000 0.949 92 T CB -0.029 68.840 68.868 0.001 0.000 1.093 92 T HN 0.406 nan 8.240 nan 0.000 0.545 93 S N 0.032 115.736 115.700 0.006 0.000 2.442 93 S HA -0.114 4.355 4.470 -0.003 0.000 0.236 93 S C 1.930 176.537 174.600 0.012 0.000 1.007 93 S CA 0.953 59.158 58.200 0.009 0.000 0.965 93 S CB -1.075 62.130 63.200 0.008 0.000 0.773 93 S HN 0.959 nan 8.310 nan 0.000 0.504 94 S N 1.110 116.818 115.700 0.013 0.000 2.593 94 S HA 0.382 4.851 4.470 -0.003 0.000 0.217 94 S C 0.537 175.149 174.600 0.021 0.000 0.966 94 S CA -0.445 57.766 58.200 0.019 0.000 0.914 94 S CB -0.717 62.496 63.200 0.023 0.000 0.776 94 S HN 0.784 nan 8.310 nan 0.000 0.523 95 M N -0.051 119.557 119.600 0.013 0.000 2.667 95 M HA 0.703 5.182 4.480 -0.003 0.000 0.286 95 M C -1.160 175.149 176.300 0.015 0.000 1.270 95 M CA -0.866 54.442 55.300 0.013 0.000 0.826 95 M CB 1.890 34.482 32.600 -0.013 0.000 1.743 95 M HN 0.028 nan 8.290 nan 0.000 0.460 96 T N -1.123 113.447 114.554 0.027 0.000 2.893 96 T HA 0.673 5.021 4.350 -0.003 0.000 0.293 96 T C -0.426 174.292 174.700 0.031 0.000 1.027 96 T CA -0.756 61.362 62.100 0.030 0.000 0.988 96 T CB 1.299 70.191 68.868 0.039 0.000 1.043 96 T HN 0.678 nan 8.240 nan 0.000 0.461 97 I N 2.068 122.652 120.570 0.022 0.000 2.692 97 I HA 0.208 4.376 4.170 -0.003 0.000 0.284 97 I C 0.540 176.685 176.117 0.047 0.000 1.159 97 I CA -0.280 61.029 61.300 0.016 0.000 1.423 97 I CB 0.699 38.718 38.000 0.030 0.000 1.380 97 I HN 0.572 nan 8.210 nan 0.000 0.580 98 K N 5.267 125.696 120.400 0.049 0.000 2.300 98 K HA 0.224 4.543 4.320 -0.003 0.000 0.264 98 K C -0.620 176.020 176.600 0.066 0.000 1.083 98 K CA -0.329 56.020 56.287 0.102 0.000 0.958 98 K CB 0.385 33.013 32.500 0.214 0.000 1.318 98 K HN 0.506 nan 8.250 nan 0.000 0.448 99 T N 2.108 116.693 114.554 0.052 0.000 2.902 99 T HA 0.474 4.823 4.350 -0.003 0.000 0.301 99 T C 0.388 175.105 174.700 0.029 0.000 1.012 99 T CA 0.510 62.634 62.100 0.040 0.000 1.151 99 T CB 0.943 69.826 68.868 0.026 0.000 0.946 99 T HN 0.777 nan 8.240 nan 0.000 0.542 100 G N 1.666 110.475 108.800 0.015 0.000 2.510 100 G HA2 0.290 4.248 3.960 -0.003 0.000 0.277 100 G HA3 0.290 4.248 3.960 -0.003 0.000 0.277 100 G C 0.518 175.376 174.900 -0.069 0.000 1.223 100 G CA -0.337 44.758 45.100 -0.009 0.000 0.887 100 G HN 0.540 nan 8.290 nan 0.000 0.485 101 K N -0.627 119.706 120.400 -0.113 0.000 2.020 101 K HA -0.144 4.175 4.320 -0.003 0.000 0.212 101 K C 1.402 177.784 176.600 -0.364 0.000 1.050 101 K CA 1.980 58.090 56.287 -0.294 0.000 0.929 101 K CB -0.246 32.005 32.500 -0.415 0.000 0.714 101 K HN 0.500 nan 8.250 nan 0.000 0.443 102 H N -0.950 118.173 119.070 0.088 0.000 2.549 102 H HA 0.215 4.769 4.556 -0.003 0.000 0.279 102 H C -0.664 174.812 175.328 0.246 0.000 1.018 102 H CA 0.030 56.183 56.048 0.175 0.000 1.175 102 H CB 0.668 30.559 29.762 0.214 0.000 1.485 102 H HN -0.080 nan 8.280 nan 0.000 0.543 103 V N 2.680 122.726 119.914 0.221 0.000 2.612 103 V HA 0.082 4.200 4.120 -0.003 0.000 0.301 103 V C -0.219 175.950 176.094 0.125 0.000 1.059 103 V CA -1.086 61.345 62.300 0.218 0.000 0.886 103 V CB 2.398 34.307 31.823 0.144 0.000 1.007 103 V HN 0.275 nan 8.190 nan 0.000 0.426 104 D N 4.325 124.846 120.400 0.202 0.000 2.511 104 D HA 0.483 5.121 4.640 -0.003 0.000 0.276 104 D C 1.335 177.706 176.300 0.119 0.000 1.220 104 D CA 0.011 54.077 54.000 0.109 0.000 1.077 104 D CB 1.249 42.159 40.800 0.184 0.000 1.126 104 D HN 0.482 nan 8.370 nan 0.000 0.583 105 A N -0.461 122.413 122.820 0.090 0.000 2.076 105 A HA -0.179 4.139 4.320 -0.003 0.000 0.220 105 A C 1.490 179.141 177.584 0.111 0.000 1.160 105 A CA 1.111 53.196 52.037 0.081 0.000 0.653 105 A CB -0.705 18.329 19.000 0.056 0.000 0.801 105 A HN 0.553 nan 8.150 nan 0.000 0.455 106 N N -1.197 117.602 118.700 0.166 0.000 2.280 106 N HA 0.173 4.911 4.740 -0.003 0.000 0.192 106 N C 1.073 176.756 175.510 0.288 0.000 1.109 106 N CA 0.928 54.099 53.050 0.202 0.000 0.855 106 N CB 0.641 39.273 38.487 0.241 0.000 0.974 106 N HN 0.603 nan 8.380 nan 0.000 0.482 107 G N 1.370 110.323 108.800 0.256 0.000 2.157 107 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.248 107 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.248 107 G C 0.165 175.258 174.900 0.321 0.000 0.979 107 G CA 0.132 45.395 45.100 0.273 0.000 0.650 107 G HN 0.403 nan 8.290 nan 0.000 0.529 108 K N 0.485 121.038 120.400 0.256 0.000 2.350 108 K HA 0.545 4.864 4.320 -0.003 0.000 0.279 108 K C 0.513 177.124 176.600 0.018 0.000 1.027 108 K CA -0.576 55.620 56.287 -0.151 0.000 0.969 108 K CB 0.209 32.575 32.500 -0.225 0.000 0.954 108 K HN 0.250 nan 8.250 nan 0.000 0.474 109 I N 4.429 124.926 120.570 -0.121 0.000 2.396 109 I HA 0.148 4.317 4.170 -0.003 0.000 0.292 109 I C -0.854 175.261 176.117 -0.004 0.000 0.999 109 I CA -0.705 60.656 61.300 0.103 0.000 1.310 109 I CB 0.647 38.731 38.000 0.140 0.000 1.404 109 I HN 0.517 nan 8.210 nan 0.000 0.496 110 Y N 6.552 126.924 120.300 0.120 0.000 2.331 110 Y HA 0.703 5.250 4.550 -0.004 0.000 0.334 110 Y C -0.430 175.598 175.900 0.214 0.000 0.960 110 Y CA -0.678 57.495 58.100 0.121 0.000 1.130 110 Y CB 1.438 39.947 38.460 0.082 0.000 1.164 110 Y HN 0.289 nan 8.280 nan 0.000 0.458 111 L N 4.768 126.161 121.223 0.282 0.000 2.466 111 L HA 0.446 4.785 4.340 -0.003 0.000 0.258 111 L C -2.061 174.957 176.870 0.247 0.000 0.973 111 L CA -2.018 52.959 54.840 0.228 0.000 0.826 111 L CB 2.816 44.929 42.059 0.089 0.000 1.372 111 L HN 0.258 nan 8.230 nan 0.000 0.409 112 P HA -0.191 nan 4.420 nan 0.000 0.218 112 P C 1.242 178.694 177.300 0.253 0.000 1.148 112 P CA 1.123 64.365 63.100 0.237 0.000 0.822 112 P CB 0.110 31.919 31.700 0.182 0.000 0.784 113 Y N -0.057 120.311 120.300 0.114 0.000 2.207 113 Y HA -0.178 4.371 4.550 -0.001 0.000 0.287 113 Y C 1.999 178.047 175.900 0.247 0.000 1.156 113 Y CA 1.475 59.647 58.100 0.119 0.000 1.182 113 Y CB -0.715 37.790 38.460 0.075 0.000 0.979 113 Y HN -0.158 nan 8.280 nan 0.000 0.521 114 L N -1.672 119.786 121.223 0.392 0.000 2.095 114 L HA -0.169 4.170 4.340 -0.003 0.000 0.204 114 L C 2.342 179.372 176.870 0.267 0.000 1.080 114 L CA 1.345 56.389 54.840 0.340 0.000 0.759 114 L CB -0.670 41.505 42.059 0.194 0.000 0.914 114 L HN 0.199 nan 8.230 nan 0.000 0.439 115 H N 1.212 120.366 119.070 0.141 0.000 2.387 115 H HA -0.197 4.357 4.556 -0.003 0.000 0.299 115 H C 1.697 177.081 175.328 0.093 0.000 1.090 115 H CA 1.879 57.991 56.048 0.106 0.000 1.332 115 H CB 0.216 30.045 29.762 0.111 0.000 1.386 115 H HN 0.514 nan 8.280 nan 0.000 0.516 116 E N -0.898 119.316 120.200 0.023 0.000 2.499 116 E HA -0.041 4.308 4.350 -0.003 0.000 0.199 116 E C -0.017 176.549 176.600 -0.056 0.000 1.016 116 E CA -0.593 55.758 56.400 -0.082 0.000 0.933 116 E CB -0.327 29.332 29.700 -0.068 0.000 1.050 116 E HN 0.307 nan 8.360 nan 0.000 0.462 117 W N 2.705 123.893 121.300 -0.187 0.000 2.484 117 W HA -0.017 4.641 4.660 -0.003 0.000 0.337 117 W C -0.529 175.887 176.519 -0.172 0.000 1.214 117 W CA 0.807 58.021 57.345 -0.218 0.000 1.296 117 W CB 0.584 29.970 29.460 -0.123 0.000 1.174 117 W HN 0.010 nan 8.180 nan 0.000 0.564 118 K N 4.824 124.964 120.400 -0.432 0.000 2.619 118 K HA 0.136 4.454 4.320 -0.003 0.000 0.251 118 K C -0.992 175.366 176.600 -0.402 0.000 0.987 118 K CA -0.617 55.528 56.287 -0.237 0.000 0.844 118 K CB 0.415 32.805 32.500 -0.183 0.000 1.237 118 K HN 0.516 nan 8.250 nan 0.000 0.447 119 H N 4.417 123.272 119.070 -0.360 0.000 2.707 119 H HA 0.284 4.839 4.556 -0.003 0.000 0.359 119 H C -1.598 173.534 175.328 -0.326 0.000 1.113 119 H CA -1.220 54.556 56.048 -0.453 0.000 1.422 119 H CB 1.326 30.658 29.762 -0.718 0.000 1.443 119 H HN 0.494 nan 8.280 nan 0.000 0.591 120 P HA -0.009 nan 4.420 nan 0.000 0.261 120 P C 0.884 177.874 177.300 -0.517 0.000 1.268 120 P CA 0.222 62.661 63.100 -1.102 0.000 0.833 120 P CB 0.630 31.689 31.700 -1.067 0.000 1.231 121 Q N 1.210 120.755 119.800 -0.427 0.000 2.084 121 Q HA -0.025 4.314 4.340 -0.003 0.000 0.202 121 Q C 0.536 176.303 176.000 -0.387 0.000 0.978 121 Q CA 1.229 56.834 55.803 -0.329 0.000 0.844 121 Q CB -0.553 28.014 28.738 -0.285 0.000 0.898 121 Q HN 0.092 nan 8.270 nan 0.000 0.426 122 S N 1.295 116.605 115.700 -0.651 0.000 2.523 122 S HA 0.367 4.835 4.470 -0.003 0.000 0.275 122 S C -0.725 173.356 174.600 -0.866 0.000 1.281 122 S CA -0.292 57.298 58.200 -1.016 0.000 1.050 122 S CB 0.840 62.882 63.200 -1.931 0.000 0.937 122 S HN 0.482 nan 8.310 nan 0.000 0.492 123 D N 0.658 120.826 120.400 -0.388 0.000 2.664 123 D HA 0.295 4.933 4.640 -0.003 0.000 0.292 123 D C 0.614 177.169 176.300 0.425 0.000 1.214 123 D CA -0.889 53.163 54.000 0.087 0.000 0.932 123 D CB 0.016 40.887 40.800 0.118 0.000 1.420 123 D HN 0.293 nan 8.370 nan 0.000 0.471 124 L N -0.344 121.188 121.223 0.515 0.000 2.093 124 L HA -0.022 4.317 4.340 -0.003 0.000 0.208 124 L C 2.271 179.257 176.870 0.193 0.000 1.085 124 L CA 0.767 55.830 54.840 0.371 0.000 0.755 124 L CB -0.455 41.745 42.059 0.235 0.000 0.904 124 L HN 0.357 nan 8.230 nan 0.000 0.435 125 L N -0.434 120.893 121.223 0.173 0.000 2.046 125 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 125 L C 2.655 179.554 176.870 0.047 0.000 1.077 125 L CA 1.433 56.358 54.840 0.142 0.000 0.747 125 L CB -1.082 41.052 42.059 0.125 0.000 0.896 125 L HN 0.317 nan 8.230 nan 0.000 0.432 126 G N -0.016 108.792 108.800 0.012 0.000 2.408 126 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.217 126 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.217 126 G C 1.575 176.140 174.900 -0.558 0.000 1.150 126 G CA 0.605 45.605 45.100 -0.167 0.000 0.776 126 G HN 0.223 nan 8.290 nan 0.000 0.542 127 L N 0.712 121.691 121.223 -0.407 0.000 2.046 127 L HA 0.096 4.434 4.340 -0.003 0.000 0.208 127 L C 2.601 179.297 176.870 -0.289 0.000 1.077 127 L CA 1.410 56.009 54.840 -0.401 0.000 0.747 127 L CB -0.346 41.836 42.059 0.205 0.000 0.896 127 L HN 0.253 nan 8.230 nan 0.000 0.432 128 I N -0.825 119.632 120.570 -0.189 0.000 2.315 128 I HA -0.278 3.890 4.170 -0.003 0.000 0.248 128 I C 2.576 178.557 176.117 -0.227 0.000 1.117 128 I CA 1.360 62.511 61.300 -0.249 0.000 1.404 128 I CB -0.353 37.412 38.000 -0.391 0.000 1.071 128 I HN 0.482 nan 8.210 nan 0.000 0.419 129 Q N 0.873 120.575 119.800 -0.162 0.000 2.084 129 Q HA -0.191 4.148 4.340 -0.003 0.000 0.202 129 Q C 2.368 178.252 176.000 -0.194 0.000 0.978 129 Q CA 1.870 57.605 55.803 -0.114 0.000 0.844 129 Q CB 0.076 28.762 28.738 -0.087 0.000 0.898 129 Q HN 0.336 nan 8.270 nan 0.000 0.426 130 V N 0.835 120.564 119.914 -0.309 0.000 2.295 130 V HA -0.316 3.803 4.120 -0.003 0.000 0.246 130 V C 2.382 178.248 176.094 -0.381 0.000 1.049 130 V CA 2.014 64.115 62.300 -0.332 0.000 1.024 130 V CB -0.489 31.075 31.823 -0.431 0.000 0.648 130 V HN 0.474 nan 8.190 nan 0.000 0.447 131 M N -0.888 118.442 119.600 -0.449 0.000 2.108 131 M HA -0.216 4.262 4.480 -0.003 0.000 0.261 131 M C 2.155 178.158 176.300 -0.495 0.000 1.066 131 M CA 2.092 56.963 55.300 -0.715 0.000 1.107 131 M CB -0.544 31.744 32.600 -0.519 0.000 1.356 131 M HN 0.271 nan 8.290 nan 0.000 0.406 132 I N -0.627 119.813 120.570 -0.215 0.000 2.208 132 I HA -0.266 3.903 4.170 -0.003 0.000 0.245 132 I C 2.261 178.352 176.117 -0.043 0.000 1.097 132 I CA 1.073 62.340 61.300 -0.054 0.000 1.363 132 I CB -0.352 37.642 38.000 -0.010 0.000 1.051 132 I HN 0.094 nan 8.210 nan 0.000 0.413 133 V N 0.148 120.000 119.914 -0.103 0.000 2.283 133 V HA -0.200 3.918 4.120 -0.003 0.000 0.243 133 V C 2.381 178.431 176.094 -0.073 0.000 1.039 133 V CA 1.424 63.685 62.300 -0.065 0.000 1.016 133 V CB -0.257 31.519 31.823 -0.078 0.000 0.650 133 V HN 0.203 nan 8.190 nan 0.000 0.449 134 V N -0.603 119.189 119.914 -0.205 0.000 2.343 134 V HA -0.205 3.914 4.120 -0.003 0.000 0.247 134 V C 2.240 178.310 176.094 -0.040 0.000 1.051 134 V CA 1.920 64.088 62.300 -0.221 0.000 1.036 134 V CB -0.747 30.770 31.823 -0.511 0.000 0.654 134 V HN 0.441 nan 8.190 nan 0.000 0.451 135 F N 1.410 121.317 119.950 -0.072 0.000 2.407 135 F HA 0.106 4.635 4.527 0.003 0.000 0.299 135 F C 2.311 178.078 175.800 -0.055 0.000 1.097 135 F CA 0.666 58.618 58.000 -0.080 0.000 1.422 135 F CB -1.500 37.439 39.000 -0.101 0.000 1.067 135 F HN 0.199 nan 8.300 nan 0.000 0.539 136 G N -0.646 108.264 108.800 0.184 0.000 2.443 136 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.219 136 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.219 136 G C 1.297 176.368 174.900 0.285 0.000 1.131 136 G CA 1.048 46.278 45.100 0.217 0.000 0.775 136 G HN 0.385 nan 8.290 nan 0.000 0.547 137 D N -0.448 120.075 120.400 0.205 0.000 2.201 137 D HA 0.044 4.683 4.640 -0.003 0.000 0.209 137 D C 0.758 177.202 176.300 0.241 0.000 0.961 137 D CA 0.446 54.578 54.000 0.220 0.000 0.861 137 D CB 0.209 41.098 40.800 0.149 0.000 0.997 137 D HN 0.291 nan 8.370 nan 0.000 0.486 138 E N 0.449 120.756 120.200 0.178 0.000 2.460 138 E HA 0.279 4.628 4.350 -0.003 0.000 0.249 138 E C -2.520 174.080 176.600 0.001 0.000 0.962 138 E CA -1.928 54.553 56.400 0.135 0.000 0.787 138 E CB 2.126 31.951 29.700 0.209 0.000 1.341 138 E HN 0.130 nan 8.360 nan 0.000 0.407 139 P HA -0.034 nan 4.420 nan 0.000 0.265 139 P C -1.903 175.077 177.300 -0.532 0.000 1.193 139 P CA -0.779 61.929 63.100 -0.653 0.000 0.765 139 P CB 0.418 31.297 31.700 -1.369 0.000 0.823 140 P HA -0.002 nan 4.420 nan 0.000 0.245 140 P C -0.324 176.761 177.300 -0.359 0.000 1.206 140 P CA 0.729 63.551 63.100 -0.463 0.000 0.781 140 P CB 0.436 31.645 31.700 -0.817 0.000 0.994 141 V N -4.167 115.442 119.914 -0.508 0.000 3.012 141 V HA 0.673 4.792 4.120 -0.003 0.000 0.307 141 V C -1.344 174.388 176.094 -0.604 0.000 1.166 141 V CA -1.157 60.926 62.300 -0.361 0.000 0.974 141 V CB 1.975 33.641 31.823 -0.261 0.000 1.040 141 V HN -0.224 nan 8.190 nan 0.000 0.428 142 F N 0.122 119.975 119.950 -0.162 0.000 2.588 142 F HA 0.743 5.272 4.527 0.003 0.000 0.314 142 F C 0.774 176.515 175.800 -0.099 0.000 1.069 142 F CA -0.471 57.434 58.000 -0.158 0.000 0.931 142 F CB 2.549 41.475 39.000 -0.124 0.000 1.260 142 F HN 0.638 nan 8.300 nan 0.000 0.465 143 S N 0.866 116.635 115.700 0.115 0.000 2.584 143 S HA 0.285 4.753 4.470 -0.003 0.000 0.270 143 S C 0.059 174.705 174.600 0.077 0.000 1.346 143 S CA -0.625 57.618 58.200 0.073 0.000 1.018 143 S CB 0.397 63.641 63.200 0.074 0.000 0.899 143 S HN 0.419 nan 8.310 nan 0.000 0.542 144 R N 2.615 123.145 120.500 0.050 0.000 2.272 144 R HA 0.213 4.551 4.340 -0.003 0.000 0.334 144 R C -1.511 174.809 176.300 0.033 0.000 1.117 144 R CA -1.089 55.033 56.100 0.036 0.000 0.966 144 R CB -0.247 30.069 30.300 0.027 0.000 1.049 144 R HN 0.518 nan 8.270 nan 0.000 0.477 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.113 63.100 0.022 0.000 0.800 145 P CB 0.000 31.705 31.700 0.009 0.000 0.726