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 3ew1_1_F DATA FIRST_RESID 1 DATA SEQUENCE FDASNFKDFS SIASASSSWQ NQSGSTMIIQ VDSFGNVSGQ YVNRAQGTGc DATA SEQUENCE QNSPYPLTGR VNGTFIAFSV GWNNSTENcN SATGWTGYAQ VNGNNTEIVT DATA SEQUENCE SWNLAYEGGS GPAIEQGQDT FQYVPTTENK SLLK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.707 175.800 -0.154 0.000 0.967 1 F CA 0.000 57.914 58.000 -0.144 0.000 1.383 1 F CB 0.000 38.785 39.000 -0.358 0.000 1.145 2 D N 1.238 121.699 120.400 0.101 0.000 2.362 2 D HA 0.528 5.168 4.640 0.001 0.000 0.247 2 D C 0.494 176.806 176.300 0.020 0.000 1.050 2 D CA -0.326 53.697 54.000 0.038 0.000 0.839 2 D CB 2.385 43.210 40.800 0.042 0.000 1.283 2 D HN 0.647 nan 8.370 nan 0.000 0.477 3 A N 1.608 124.422 122.820 -0.010 0.000 1.972 3 A HA -0.183 4.137 4.320 0.001 0.000 0.219 3 A C 1.983 179.599 177.584 0.052 0.000 1.169 3 A CA 1.814 53.848 52.037 -0.004 0.000 0.635 3 A CB -0.417 18.570 19.000 -0.022 0.000 0.810 3 A HN 0.560 nan 8.150 nan 0.000 0.446 4 S N -0.170 115.554 115.700 0.040 0.000 2.474 4 S HA -0.117 4.353 4.470 0.001 0.000 0.235 4 S C 1.154 175.779 174.600 0.043 0.000 0.997 4 S CA 1.264 59.487 58.200 0.039 0.000 0.949 4 S CB -0.711 62.505 63.200 0.027 0.000 0.766 4 S HN 0.758 nan 8.310 nan 0.000 0.517 5 N N -0.298 118.435 118.700 0.056 0.000 2.299 5 N HA 0.259 4.999 4.740 0.001 0.000 0.187 5 N C -0.520 175.009 175.510 0.032 0.000 1.099 5 N CA -0.267 52.809 53.050 0.044 0.000 0.867 5 N CB 0.139 38.663 38.487 0.061 0.000 0.974 5 N HN 0.352 nan 8.380 nan 0.000 0.477 6 F N 2.276 122.173 119.950 -0.088 0.000 2.471 6 F HA 0.125 4.652 4.527 0.000 0.000 0.365 6 F C 1.216 176.947 175.800 -0.114 0.000 1.095 6 F CA 0.191 58.111 58.000 -0.135 0.000 1.174 6 F CB 0.681 39.580 39.000 -0.169 0.000 1.105 6 F HN -0.218 nan 8.300 nan 0.000 0.535 7 K N 2.512 122.521 120.400 -0.652 0.000 2.161 7 K HA 0.103 4.424 4.320 0.001 0.000 0.205 7 K C -0.410 175.758 176.600 -0.720 0.000 1.035 7 K CA 0.990 56.989 56.287 -0.481 0.000 0.970 7 K CB 0.221 32.529 32.500 -0.320 0.000 0.866 7 K HN 0.833 nan 8.250 nan 0.000 0.461 8 D N -2.880 116.877 120.400 -1.070 0.000 2.946 8 D HA 0.039 4.679 4.640 0.001 0.000 0.337 8 D C 0.395 176.165 176.300 -0.883 0.000 1.332 8 D CA -0.647 52.840 54.000 -0.856 0.000 0.935 8 D CB -0.433 40.185 40.800 -0.304 0.000 1.440 8 D HN -0.111 nan 8.370 nan 0.000 0.540 9 F N 0.610 120.419 119.950 -0.234 0.000 2.365 9 F HA -0.042 4.485 4.527 0.001 0.000 0.300 9 F C 2.547 178.261 175.800 -0.144 0.000 1.090 9 F CA 1.479 59.432 58.000 -0.078 0.000 1.408 9 F CB -0.297 38.712 39.000 0.014 0.000 1.060 9 F HN 0.385 nan 8.300 nan 0.000 0.534 10 S N -1.606 114.068 115.700 -0.043 0.000 2.442 10 S HA -0.161 4.309 4.470 0.001 0.000 0.236 10 S C 1.978 176.502 174.600 -0.126 0.000 1.007 10 S CA 1.285 59.445 58.200 -0.066 0.000 0.965 10 S CB -0.716 62.443 63.200 -0.069 0.000 0.773 10 S HN 0.250 nan 8.310 nan 0.000 0.504 11 S N 1.918 117.455 115.700 -0.272 0.000 2.481 11 S HA 0.189 4.659 4.470 0.001 0.000 0.231 11 S C 1.461 175.890 174.600 -0.286 0.000 0.996 11 S CA 0.991 59.025 58.200 -0.276 0.000 0.942 11 S CB -0.519 62.396 63.200 -0.475 0.000 0.768 11 S HN 0.889 nan 8.310 nan 0.000 0.520 12 I N -1.779 118.628 120.570 -0.272 0.000 3.947 12 I HA 0.561 4.731 4.170 0.001 0.000 0.327 12 I C 0.345 176.435 176.117 -0.045 0.000 1.519 12 I CA -0.783 60.246 61.300 -0.451 0.000 1.122 12 I CB 0.027 37.755 38.000 -0.454 0.000 1.146 12 I HN -0.012 nan 8.210 nan 0.000 0.442 13 A N 0.581 123.408 122.820 0.013 0.000 2.366 13 A HA 0.524 4.845 4.320 0.001 0.000 0.249 13 A C 1.208 178.839 177.584 0.079 0.000 1.084 13 A CA 0.539 52.603 52.037 0.045 0.000 0.794 13 A CB 0.134 19.137 19.000 0.004 0.000 1.034 13 A HN 0.564 nan 8.150 nan 0.000 0.491 14 S N -1.842 113.892 115.700 0.057 0.000 3.635 14 S HA -0.005 4.465 4.470 0.001 0.000 0.328 14 S C 0.077 174.749 174.600 0.120 0.000 1.135 14 S CA 1.149 59.386 58.200 0.062 0.000 0.942 14 S CB -2.107 61.114 63.200 0.034 0.000 0.930 14 S HN 2.380 nan 8.310 nan 0.000 0.512 15 A N -0.160 122.761 122.820 0.169 0.000 2.610 15 A HA 0.803 5.123 4.320 0.001 0.000 0.291 15 A C -0.317 177.400 177.584 0.222 0.000 1.086 15 A CA -0.389 51.783 52.037 0.225 0.000 0.677 15 A CB 1.096 20.355 19.000 0.433 0.000 1.278 15 A HN 0.359 nan 8.150 nan 0.000 0.414 16 S N 0.219 116.042 115.700 0.205 0.000 2.578 16 S HA 0.818 5.289 4.470 0.001 0.000 0.283 16 S C 0.003 174.780 174.600 0.294 0.000 1.195 16 S CA -0.324 57.992 58.200 0.194 0.000 1.050 16 S CB 1.293 64.561 63.200 0.113 0.000 1.012 16 S HN 0.773 nan 8.310 nan 0.000 0.511 17 S N 0.937 116.820 115.700 0.305 0.000 2.588 17 S HA 0.685 5.155 4.470 0.001 0.000 0.275 17 S C -0.965 173.734 174.600 0.165 0.000 1.130 17 S CA -0.694 57.704 58.200 0.331 0.000 0.855 17 S CB 1.935 65.442 63.200 0.512 0.000 1.116 17 S HN 0.614 nan 8.310 nan 0.000 0.472 18 S N 0.674 116.257 115.700 -0.195 0.000 2.521 18 S HA 0.812 5.282 4.470 0.001 0.000 0.295 18 S C -2.045 172.222 174.600 -0.555 0.000 1.098 18 S CA -0.493 57.572 58.200 -0.224 0.000 0.999 18 S CB 0.419 63.488 63.200 -0.218 0.000 1.034 18 S HN 0.575 nan 8.310 nan 0.000 0.483 19 W N 1.609 122.856 121.300 -0.088 0.000 2.962 19 W HA 0.641 5.301 4.660 0.000 0.000 0.341 19 W C -0.338 176.207 176.519 0.043 0.000 1.155 19 W CA -0.573 56.767 57.345 -0.009 0.000 1.165 19 W CB 1.689 31.139 29.460 -0.016 0.000 1.435 19 W HN 0.645 nan 8.180 nan 0.000 0.546 20 Q N 2.132 122.139 119.800 0.345 0.000 2.315 20 Q HA 0.272 4.613 4.340 0.001 0.000 0.273 20 Q C -0.413 175.700 176.000 0.189 0.000 1.053 20 Q CA -0.700 55.229 55.803 0.210 0.000 0.817 20 Q CB 1.891 30.664 28.738 0.059 0.000 1.326 20 Q HN 0.580 nan 8.270 nan 0.000 0.423 21 N N 1.315 120.026 118.700 0.018 0.000 2.495 21 N HA 0.114 4.854 4.740 0.001 0.000 0.294 21 N C -0.032 175.422 175.510 -0.094 0.000 1.276 21 N CA -0.223 52.677 53.050 -0.250 0.000 0.973 21 N CB 0.552 38.623 38.487 -0.693 0.000 1.143 21 N HN 0.460 nan 8.380 nan 0.000 0.589 22 Q N -0.941 118.805 119.800 -0.090 0.000 2.222 22 Q HA 0.277 4.617 4.340 0.001 0.000 0.206 22 Q C -0.065 175.928 176.000 -0.011 0.000 0.877 22 Q CA 0.087 55.872 55.803 -0.030 0.000 0.958 22 Q CB 0.006 28.735 28.738 -0.016 0.000 1.075 22 Q HN 0.638 nan 8.270 nan 0.000 0.483 23 S N -1.272 114.421 115.700 -0.011 0.000 2.578 23 S HA 0.323 4.793 4.470 0.001 0.000 0.231 23 S C 1.203 175.810 174.600 0.010 0.000 0.994 23 S CA 0.334 58.541 58.200 0.011 0.000 0.956 23 S CB 1.097 64.317 63.200 0.033 0.000 0.870 23 S HN 0.518 nan 8.310 nan 0.000 0.494 24 G N 1.680 110.481 108.800 0.002 0.000 2.195 24 G HA2 -0.254 3.707 3.960 0.001 0.000 0.246 24 G HA3 -0.254 3.707 3.960 0.001 0.000 0.246 24 G C 0.198 175.099 174.900 0.002 0.000 0.984 24 G CA 0.117 45.218 45.100 0.002 0.000 0.633 24 G HN 0.489 nan 8.290 nan 0.000 0.525 25 S N 0.971 116.678 115.700 0.012 0.000 2.576 25 S HA 0.628 5.099 4.470 0.001 0.000 0.276 25 S C 0.571 175.125 174.600 -0.076 0.000 1.339 25 S CA 0.617 58.800 58.200 -0.029 0.000 1.039 25 S CB 1.442 64.680 63.200 0.062 0.000 0.902 25 S HN 1.258 nan 8.310 nan 0.000 0.516 26 T N -0.149 114.284 114.554 -0.202 0.000 2.916 26 T HA 0.796 5.146 4.350 0.001 0.000 0.292 26 T C -0.605 173.910 174.700 -0.309 0.000 1.055 26 T CA -1.090 60.928 62.100 -0.137 0.000 1.009 26 T CB 1.349 70.175 68.868 -0.069 0.000 1.118 26 T HN 0.711 nan 8.240 nan 0.000 0.497 27 M N 0.814 120.327 119.600 -0.144 0.000 2.470 27 M HA 0.716 5.197 4.480 0.001 0.000 0.285 27 M C -2.087 174.207 176.300 -0.010 0.000 1.213 27 M CA -1.074 54.127 55.300 -0.165 0.000 0.901 27 M CB 2.036 34.450 32.600 -0.310 0.000 1.718 27 M HN 0.558 nan 8.290 nan 0.000 0.469 28 I N 4.179 124.738 120.570 -0.018 0.000 2.418 28 I HA 0.583 4.753 4.170 0.001 0.000 0.287 28 I C -0.675 175.447 176.117 0.007 0.000 1.008 28 I CA -0.895 60.431 61.300 0.044 0.000 1.104 28 I CB 1.913 39.925 38.000 0.019 0.000 1.264 28 I HN 0.786 nan 8.210 nan 0.000 0.438 29 I N 2.749 123.359 120.570 0.067 0.000 2.740 29 I HA 0.660 4.831 4.170 0.001 0.000 0.303 29 I C -1.216 174.936 176.117 0.057 0.000 1.044 29 I CA -0.870 60.418 61.300 -0.021 0.000 1.064 29 I CB 2.022 39.915 38.000 -0.179 0.000 1.249 29 I HN 0.420 nan 8.210 nan 0.000 0.433 30 Q N 3.855 123.663 119.800 0.013 0.000 2.331 30 Q HA 0.636 4.977 4.340 0.001 0.000 0.267 30 Q C -1.169 174.841 176.000 0.017 0.000 1.006 30 Q CA -0.586 55.243 55.803 0.044 0.000 0.818 30 Q CB 2.631 31.389 28.738 0.033 0.000 1.276 30 Q HN 0.600 nan 8.270 nan 0.000 0.450 31 V N 3.193 123.133 119.914 0.043 0.000 2.417 31 V HA 0.389 4.510 4.120 0.001 0.000 0.291 31 V C -0.419 175.688 176.094 0.023 0.000 1.024 31 V CA -0.842 61.468 62.300 0.017 0.000 0.861 31 V CB 1.546 33.395 31.823 0.043 0.000 0.985 31 V HN 0.855 nan 8.190 nan 0.000 0.436 32 D N 3.101 123.508 120.400 0.012 0.000 2.478 32 D HA 0.208 4.848 4.640 0.001 0.000 0.263 32 D C 1.190 177.435 176.300 -0.091 0.000 1.153 32 D CA -0.122 53.869 54.000 -0.016 0.000 1.038 32 D CB 1.301 42.124 40.800 0.038 0.000 1.120 32 D HN 0.413 nan 8.370 nan 0.000 0.564 33 S N -1.313 114.226 115.700 -0.268 0.000 2.603 33 S HA 0.008 4.478 4.470 0.001 0.000 0.229 33 S C 0.942 175.270 174.600 -0.452 0.000 0.972 33 S CA -0.028 57.940 58.200 -0.385 0.000 0.935 33 S CB -0.870 62.024 63.200 -0.509 0.000 0.769 33 S HN 0.471 nan 8.310 nan 0.000 0.536 34 F N 1.239 121.197 119.950 0.014 0.000 2.653 34 F HA 0.468 4.995 4.527 0.000 0.000 0.304 34 F C 1.804 177.609 175.800 0.007 0.000 1.092 34 F CA -0.107 57.899 58.000 0.011 0.000 1.279 34 F CB 0.426 39.430 39.000 0.008 0.000 1.044 34 F HN 0.360 nan 8.300 nan 0.000 0.564 35 G N 0.381 109.247 108.800 0.110 0.000 2.157 35 G HA2 -0.256 3.704 3.960 0.001 0.000 0.239 35 G HA3 -0.256 3.704 3.960 0.001 0.000 0.239 35 G C -0.078 174.847 174.900 0.042 0.000 0.982 35 G CA -0.510 44.627 45.100 0.063 0.000 0.650 35 G HN 0.276 nan 8.290 nan 0.000 0.527 36 N N -0.017 118.727 118.700 0.073 0.000 2.529 36 N HA 0.496 5.237 4.740 0.001 0.000 0.278 36 N C -0.039 175.467 175.510 -0.007 0.000 1.146 36 N CA 0.085 53.160 53.050 0.042 0.000 0.980 36 N CB 2.044 40.578 38.487 0.078 0.000 1.124 36 N HN 0.128 nan 8.380 nan 0.000 0.458 37 V N 0.866 120.757 119.914 -0.038 0.000 2.555 37 V HA 0.534 4.655 4.120 0.001 0.000 0.302 37 V C 0.014 176.073 176.094 -0.058 0.000 1.038 37 V CA -0.660 61.591 62.300 -0.083 0.000 0.887 37 V CB 1.543 33.266 31.823 -0.167 0.000 0.991 37 V HN 0.854 nan 8.190 nan 0.000 0.434 38 S N 2.318 117.983 115.700 -0.058 0.000 2.588 38 S HA 1.033 5.503 4.470 0.001 0.000 0.275 38 S C -0.314 174.250 174.600 -0.060 0.000 1.130 38 S CA -0.076 58.098 58.200 -0.043 0.000 0.855 38 S CB 2.396 65.589 63.200 -0.011 0.000 1.116 38 S HN 1.674 nan 8.310 nan 0.000 0.472 39 G N 0.480 109.249 108.800 -0.052 0.000 2.323 39 G HA2 0.490 4.451 3.960 0.001 0.000 0.291 39 G HA3 0.490 4.451 3.960 0.001 0.000 0.291 39 G C -2.487 172.397 174.900 -0.026 0.000 1.278 39 G CA -0.709 44.360 45.100 -0.051 0.000 0.860 39 G HN 0.708 nan 8.290 nan 0.000 0.504 40 Q N -0.796 118.995 119.800 -0.014 0.000 2.359 40 Q HA 0.492 4.832 4.340 0.001 0.000 0.274 40 Q C -1.979 174.069 176.000 0.080 0.000 1.074 40 Q CA -0.663 55.163 55.803 0.039 0.000 0.810 40 Q CB 3.007 31.763 28.738 0.030 0.000 1.342 40 Q HN 0.619 nan 8.270 nan 0.000 0.427 41 Y N 0.744 121.062 120.300 0.031 0.000 2.377 41 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 41 Y C -0.862 175.179 175.900 0.236 0.000 1.011 41 Y CA -0.692 57.460 58.100 0.086 0.000 1.093 41 Y CB 1.401 39.904 38.460 0.073 0.000 1.201 41 Y HN 0.339 nan 8.280 nan 0.000 0.455 42 V N 6.086 125.987 119.914 -0.022 0.000 2.350 42 V HA 0.216 4.337 4.120 0.001 0.000 0.285 42 V C -0.560 175.587 176.094 0.088 0.000 1.014 42 V CA -1.017 61.371 62.300 0.147 0.000 0.831 42 V CB 1.142 33.000 31.823 0.059 0.000 1.000 42 V HN 0.768 nan 8.190 nan 0.000 0.433 43 N N 4.422 123.364 118.700 0.403 0.000 2.488 43 N HA 0.311 5.051 4.740 0.001 0.000 0.274 43 N C 0.400 175.998 175.510 0.146 0.000 1.111 43 N CA -0.105 53.160 53.050 0.358 0.000 0.974 43 N CB 0.716 39.365 38.487 0.270 0.000 1.089 43 N HN 0.559 nan 8.380 nan 0.000 0.465 44 R N 2.024 122.578 120.500 0.090 0.000 2.659 44 R HA 0.334 4.674 4.340 0.001 0.000 0.418 44 R C -0.459 175.850 176.300 0.014 0.000 1.076 44 R CA -0.540 55.584 56.100 0.040 0.000 1.093 44 R CB 0.629 30.946 30.300 0.029 0.000 1.400 44 R HN 0.505 nan 8.270 nan 0.000 0.583 45 A N 1.693 124.512 122.820 -0.002 0.000 2.492 45 A HA 0.016 4.336 4.320 0.001 0.000 0.254 45 A C 0.303 177.860 177.584 -0.046 0.000 1.091 45 A CA -0.013 52.009 52.037 -0.026 0.000 0.768 45 A CB 0.263 19.222 19.000 -0.068 0.000 1.028 45 A HN 0.347 nan 8.150 nan 0.000 0.498 46 Q N 1.494 121.278 119.800 -0.027 0.000 2.283 46 Q HA 0.242 4.582 4.340 0.001 0.000 0.301 46 Q C 1.256 177.228 176.000 -0.048 0.000 1.063 46 Q CA 1.416 57.202 55.803 -0.028 0.000 0.952 46 Q CB 0.040 28.768 28.738 -0.015 0.000 1.166 46 Q HN 1.787 nan 8.270 nan 0.000 0.381 47 G N 2.767 111.538 108.800 -0.048 0.000 2.168 47 G HA2 -0.311 3.650 3.960 0.001 0.000 0.263 47 G HA3 -0.311 3.650 3.960 0.001 0.000 0.263 47 G C 0.162 175.008 174.900 -0.090 0.000 0.977 47 G CA 0.631 45.696 45.100 -0.058 0.000 0.659 47 G HN 0.838 nan 8.290 nan 0.000 0.533 48 T N -1.479 113.005 114.554 -0.117 0.000 2.927 48 T HA 0.726 5.076 4.350 0.001 0.000 0.281 48 T C 1.079 175.686 174.700 -0.155 0.000 0.998 48 T CA 0.248 62.241 62.100 -0.179 0.000 1.019 48 T CB 2.122 70.827 68.868 -0.271 0.000 1.061 48 T HN 1.298 nan 8.240 nan 0.000 0.518 49 G N -1.336 107.351 108.800 -0.189 0.000 2.563 49 G HA2 0.404 4.364 3.960 0.001 0.000 0.283 49 G HA3 0.404 4.364 3.960 0.001 0.000 0.283 49 G C 0.166 174.968 174.900 -0.163 0.000 1.309 49 G CA -0.499 44.522 45.100 -0.131 0.000 1.022 49 G HN 1.384 nan 8.290 nan 0.000 0.501 50 c N -0.686 117.890 118.600 -0.040 0.000 4.167 50 c HA -0.117 4.454 4.570 0.001 0.000 0.302 50 c C 0.783 174.932 174.090 0.099 0.000 1.384 50 c CA 0.289 56.654 56.329 0.060 0.000 2.041 50 c CB -2.816 39.604 42.510 -0.149 0.000 1.303 50 c HN 0.735 nan 8.230 nan 0.000 0.718 51 Q N 0.220 120.078 119.800 0.097 0.000 2.227 51 Q HA 0.391 4.732 4.340 0.001 0.000 0.245 51 Q C 0.835 176.934 176.000 0.165 0.000 0.926 51 Q CA -0.558 55.312 55.803 0.113 0.000 0.895 51 Q CB 0.597 29.361 28.738 0.044 0.000 1.230 51 Q HN 0.533 nan 8.270 nan 0.000 0.450 52 N N -0.010 118.784 118.700 0.157 0.000 2.741 52 N HA -0.157 4.583 4.740 0.001 0.000 0.250 52 N C -1.181 174.406 175.510 0.128 0.000 1.115 52 N CA 1.418 54.538 53.050 0.118 0.000 0.724 52 N CB -1.475 37.056 38.487 0.073 0.000 1.090 52 N HN 0.679 nan 8.380 nan 0.000 0.558 53 S N -1.667 114.153 115.700 0.201 0.000 2.546 53 S HA 0.730 5.201 4.470 0.001 0.000 0.274 53 S C -3.164 171.506 174.600 0.117 0.000 1.121 53 S CA -1.267 56.995 58.200 0.104 0.000 0.887 53 S CB 3.770 66.990 63.200 0.034 0.000 1.094 53 S HN -0.075 nan 8.310 nan 0.000 0.474 54 P HA 0.328 nan 4.420 nan 0.000 0.281 54 P C -1.569 175.644 177.300 -0.145 0.000 1.252 54 P CA -0.162 62.956 63.100 0.031 0.000 0.778 54 P CB 0.035 31.729 31.700 -0.009 0.000 0.895 55 Y N 3.599 123.982 120.300 0.138 0.000 2.352 55 Y HA 0.375 4.926 4.550 0.001 0.000 0.339 55 Y C -1.859 174.042 175.900 0.001 0.000 0.992 55 Y CA -2.618 55.518 58.100 0.059 0.000 1.100 55 Y CB 1.100 39.557 38.460 -0.005 0.000 1.192 55 Y HN 0.291 nan 8.280 nan 0.000 0.458 56 P HA -0.003 nan 4.420 nan 0.000 0.265 56 P C -1.158 176.149 177.300 0.012 0.000 1.193 56 P CA 0.121 63.236 63.100 0.025 0.000 0.765 56 P CB 0.382 32.086 31.700 0.006 0.000 0.823 57 L N 1.611 122.836 121.223 0.004 0.000 2.370 57 L HA 0.956 5.296 4.340 0.001 0.000 0.266 57 L C -0.551 176.317 176.870 -0.003 0.000 1.002 57 L CA -0.422 54.419 54.840 0.002 0.000 0.818 57 L CB 1.844 43.887 42.059 -0.027 0.000 1.325 57 L HN 0.259 nan 8.230 nan 0.000 0.418 58 T N 0.883 115.459 114.554 0.037 0.000 2.916 58 T HA 0.932 5.283 4.350 0.001 0.000 0.305 58 T C -0.527 174.216 174.700 0.071 0.000 1.119 58 T CA 0.182 62.298 62.100 0.026 0.000 1.008 58 T CB 1.370 70.249 68.868 0.019 0.000 1.129 58 T HN 1.431 nan 8.240 nan 0.000 0.480 59 G N 2.503 111.327 108.800 0.039 0.000 2.561 59 G HA2 0.669 4.629 3.960 0.001 0.000 0.310 59 G HA3 0.669 4.629 3.960 0.001 0.000 0.310 59 G C -2.038 172.869 174.900 0.012 0.000 1.292 59 G CA -0.730 44.410 45.100 0.066 0.000 0.811 59 G HN 0.707 nan 8.290 nan 0.000 0.482 60 R N -1.169 119.333 120.500 0.004 0.000 2.740 60 R HA 0.772 5.113 4.340 0.001 0.000 0.273 60 R C -1.440 174.819 176.300 -0.069 0.000 0.998 60 R CA -0.651 55.438 56.100 -0.018 0.000 0.900 60 R CB 1.833 32.143 30.300 0.017 0.000 1.223 60 R HN 0.460 nan 8.270 nan 0.000 0.466 61 V N 1.757 121.618 119.914 -0.089 0.000 2.769 61 V HA 0.502 4.623 4.120 0.001 0.000 0.312 61 V C -0.826 175.289 176.094 0.035 0.000 1.061 61 V CA -0.736 61.483 62.300 -0.134 0.000 0.931 61 V CB 2.443 34.077 31.823 -0.314 0.000 1.010 61 V HN 0.761 nan 8.190 nan 0.000 0.433 62 N N 2.357 121.142 118.700 0.142 0.000 2.572 62 N HA 0.539 5.279 4.740 0.001 0.000 0.287 62 N C 0.147 175.829 175.510 0.287 0.000 1.136 62 N CA 0.729 53.890 53.050 0.186 0.000 0.900 62 N CB 1.687 40.274 38.487 0.166 0.000 1.484 62 N HN 1.024 nan 8.380 nan 0.000 0.526 63 G N 2.707 111.637 108.800 0.216 0.000 2.602 63 G HA2 -0.388 3.573 3.960 0.001 0.000 0.310 63 G HA3 -0.388 3.573 3.960 0.001 0.000 0.310 63 G C 0.743 175.765 174.900 0.203 0.000 1.183 63 G CA 1.290 46.500 45.100 0.182 0.000 0.979 63 G HN 1.266 nan 8.290 nan 0.000 0.545 64 T N -1.504 113.084 114.554 0.057 0.000 3.105 64 T HA 0.624 4.974 4.350 0.001 0.000 0.253 64 T C 0.377 174.937 174.700 -0.233 0.000 1.047 64 T CA 0.394 62.394 62.100 -0.167 0.000 0.944 64 T CB -0.113 68.513 68.868 -0.405 0.000 1.016 64 T HN 0.469 nan 8.240 nan 0.000 0.544 65 F N 0.816 121.021 119.950 0.425 0.000 2.492 65 F HA 0.754 5.281 4.527 0.000 0.000 0.327 65 F C -0.160 175.776 175.800 0.227 0.000 1.079 65 F CA -1.800 56.411 58.000 0.351 0.000 0.967 65 F CB 1.723 40.852 39.000 0.215 0.000 1.169 65 F HN 0.004 nan 8.300 nan 0.000 0.472 66 I N 1.327 122.097 120.570 0.333 0.000 2.802 66 I HA 0.818 4.988 4.170 0.001 0.000 0.298 66 I C -1.702 174.505 176.117 0.150 0.000 1.176 66 I CA -0.657 60.680 61.300 0.062 0.000 1.025 66 I CB 1.871 39.750 38.000 -0.202 0.000 1.243 66 I HN 0.710 nan 8.210 nan 0.000 0.424 67 A N 6.410 129.295 122.820 0.108 0.000 2.398 67 A HA 0.835 5.155 4.320 0.001 0.000 0.301 67 A C -1.436 176.247 177.584 0.165 0.000 1.041 67 A CA -0.382 51.715 52.037 0.099 0.000 0.711 67 A CB 1.072 20.114 19.000 0.070 0.000 1.240 67 A HN 0.696 nan 8.150 nan 0.000 0.420 68 F N -0.252 119.736 119.950 0.064 0.000 2.643 68 F HA 0.903 5.430 4.527 0.001 0.000 0.314 68 F C -0.340 175.576 175.800 0.193 0.000 1.096 68 F CA -0.894 57.127 58.000 0.034 0.000 0.953 68 F CB 1.591 40.519 39.000 -0.120 0.000 1.345 68 F HN 0.350 nan 8.300 nan 0.000 0.468 69 S N 0.891 116.773 115.700 0.303 0.000 2.541 69 S HA 0.810 5.280 4.470 0.001 0.000 0.280 69 S C -1.482 173.207 174.600 0.148 0.000 1.112 69 S CA -0.763 57.545 58.200 0.180 0.000 0.925 69 S CB 2.069 65.308 63.200 0.064 0.000 1.067 69 S HN 0.644 nan 8.310 nan 0.000 0.479 70 V N 1.573 121.494 119.914 0.011 0.000 2.623 70 V HA 0.709 4.830 4.120 0.001 0.000 0.304 70 V C 0.374 176.143 176.094 -0.541 0.000 1.054 70 V CA -0.623 61.493 62.300 -0.306 0.000 0.882 70 V CB 2.017 33.480 31.823 -0.600 0.000 1.002 70 V HN 1.013 nan 8.190 nan 0.000 0.424 71 G N 2.339 110.905 108.800 -0.391 0.000 2.338 71 G HA2 0.431 4.392 3.960 0.001 0.000 0.298 71 G HA3 0.431 4.392 3.960 0.001 0.000 0.298 71 G C -0.572 174.125 174.900 -0.337 0.000 1.140 71 G CA -0.429 44.494 45.100 -0.294 0.000 0.860 71 G HN 0.838 nan 8.290 nan 0.000 0.470 72 W N 2.034 123.331 121.300 -0.005 0.000 2.666 72 W HA 0.291 4.952 4.660 0.001 0.000 0.445 72 W C 0.636 177.237 176.519 0.136 0.000 0.693 72 W CA -0.752 56.514 57.345 -0.132 0.000 2.192 72 W CB 0.143 29.447 29.460 -0.261 0.000 1.086 72 W HN 0.374 nan 8.180 nan 0.000 0.747 73 N N 1.972 120.932 118.700 0.433 0.000 2.371 73 N HA 0.095 4.836 4.740 0.001 0.000 0.291 73 N C -0.095 175.592 175.510 0.294 0.000 1.053 73 N CA -0.386 52.898 53.050 0.389 0.000 0.870 73 N CB 1.009 39.617 38.487 0.202 0.000 1.503 73 N HN 0.075 nan 8.380 nan 0.000 0.485 74 N N 1.185 119.972 118.700 0.146 0.000 2.184 74 N HA 0.056 4.796 4.740 0.001 0.000 0.234 74 N C 0.009 175.480 175.510 -0.065 0.000 1.282 74 N CA 0.550 53.531 53.050 -0.116 0.000 0.877 74 N CB -0.204 37.929 38.487 -0.589 0.000 1.184 74 N HN 0.552 nan 8.380 nan 0.000 0.510 75 S N -2.483 113.225 115.700 0.014 0.000 2.691 75 S HA -0.279 4.191 4.470 0.001 0.000 0.262 75 S C 0.958 175.567 174.600 0.015 0.000 1.284 75 S CA 1.764 59.974 58.200 0.017 0.000 1.372 75 S CB -2.530 60.671 63.200 0.002 0.000 1.693 75 S HN 0.338 nan 8.310 nan 0.000 0.647 76 T N 1.114 115.669 114.554 0.002 0.000 2.953 76 T HA 0.332 4.683 4.350 0.001 0.000 0.247 76 T C 0.514 175.259 174.700 0.076 0.000 1.029 76 T CA 1.070 63.182 62.100 0.020 0.000 1.144 76 T CB -0.013 68.848 68.868 -0.012 0.000 0.870 76 T HN 0.752 nan 8.240 nan 0.000 0.446 77 E N 1.095 121.380 120.200 0.141 0.000 2.304 77 E HA 0.359 4.710 4.350 0.001 0.000 0.277 77 E C -1.862 174.910 176.600 0.286 0.000 0.898 77 E CA -0.643 55.876 56.400 0.199 0.000 0.764 77 E CB 1.233 31.066 29.700 0.222 0.000 1.216 77 E HN 0.009 nan 8.360 nan 0.000 0.419 78 N N 3.555 122.375 118.700 0.200 0.000 2.476 78 N HA 0.232 4.972 4.740 0.001 0.000 0.257 78 N C -0.782 174.819 175.510 0.151 0.000 0.970 78 N CA -0.512 52.657 53.050 0.199 0.000 0.938 78 N CB 0.919 39.489 38.487 0.138 0.000 1.144 78 N HN 0.443 nan 8.380 nan 0.000 0.500 79 c N 2.471 121.168 118.600 0.162 0.000 2.855 79 c HA 0.325 4.896 4.570 0.001 0.000 0.279 79 c C 0.840 174.992 174.090 0.103 0.000 1.270 79 c CA -0.511 55.867 56.329 0.082 0.000 1.702 79 c CB -2.265 40.227 42.510 -0.031 0.000 1.949 79 c HN 0.899 nan 8.230 nan 0.000 0.618 80 N N 1.788 120.570 118.700 0.137 0.000 2.688 80 N HA -0.182 4.558 4.740 0.001 0.000 0.258 80 N C -0.607 174.988 175.510 0.142 0.000 1.016 80 N CA 0.984 54.106 53.050 0.121 0.000 0.747 80 N CB -0.842 37.697 38.487 0.087 0.000 0.895 80 N HN 0.625 nan 8.380 nan 0.000 0.543 81 S N -1.207 114.616 115.700 0.204 0.000 2.643 81 S HA 0.943 5.413 4.470 0.001 0.000 0.270 81 S C -1.221 173.564 174.600 0.309 0.000 1.166 81 S CA -0.338 58.014 58.200 0.254 0.000 0.815 81 S CB 1.975 65.320 63.200 0.243 0.000 1.139 81 S HN 0.757 nan 8.310 nan 0.000 0.472 82 A N 0.741 123.710 122.820 0.248 0.000 2.549 82 A HA 0.854 5.174 4.320 0.001 0.000 0.297 82 A C -0.995 176.625 177.584 0.061 0.000 1.061 82 A CA -0.645 51.439 52.037 0.079 0.000 0.690 82 A CB 1.704 20.703 19.000 -0.001 0.000 1.287 82 A HN 0.563 nan 8.150 nan 0.000 0.402 83 T N 0.691 115.182 114.554 -0.105 0.000 2.861 83 T HA 0.713 5.064 4.350 0.001 0.000 0.287 83 T C 0.026 174.480 174.700 -0.410 0.000 1.003 83 T CA -0.095 61.814 62.100 -0.317 0.000 0.977 83 T CB 1.883 70.386 68.868 -0.608 0.000 0.996 83 T HN 1.288 nan 8.240 nan 0.000 0.448 84 G N 1.562 110.135 108.800 -0.378 0.000 2.530 84 G HA2 0.608 4.568 3.960 0.001 0.000 0.316 84 G HA3 0.608 4.568 3.960 0.001 0.000 0.316 84 G C -1.178 173.550 174.900 -0.288 0.000 1.298 84 G CA -0.640 44.326 45.100 -0.223 0.000 0.948 84 G HN 0.560 nan 8.290 nan 0.000 0.486 85 W N 1.133 122.201 121.300 -0.386 0.000 2.627 85 W HA 0.600 5.261 4.660 0.001 0.000 0.339 85 W C -0.545 175.763 176.519 -0.352 0.000 1.058 85 W CA -0.556 56.536 57.345 -0.421 0.000 1.223 85 W CB 2.849 31.689 29.460 -1.032 0.000 1.389 85 W HN 0.383 nan 8.180 nan 0.000 0.541 86 T N 1.023 115.636 114.554 0.097 0.000 2.993 86 T HA 0.699 5.050 4.350 0.001 0.000 0.312 86 T C -0.073 174.742 174.700 0.192 0.000 1.115 86 T CA -0.418 61.753 62.100 0.119 0.000 1.027 86 T CB 2.298 71.225 68.868 0.098 0.000 1.116 86 T HN 0.731 nan 8.240 nan 0.000 0.464 87 G N 1.359 110.315 108.800 0.260 0.000 2.450 87 G HA2 0.606 4.566 3.960 0.001 0.000 0.273 87 G HA3 0.606 4.566 3.960 0.001 0.000 0.273 87 G C -2.321 172.840 174.900 0.435 0.000 1.221 87 G CA -0.690 44.577 45.100 0.277 0.000 0.900 87 G HN 0.908 nan 8.290 nan 0.000 0.483 88 Y N -1.838 118.615 120.300 0.255 0.000 2.571 88 Y HA 0.853 5.403 4.550 0.001 0.000 0.341 88 Y C -0.107 175.831 175.900 0.062 0.000 1.076 88 Y CA -1.289 56.875 58.100 0.107 0.000 1.029 88 Y CB 1.233 39.667 38.460 -0.044 0.000 1.308 88 Y HN 1.105 nan 8.280 nan 0.000 0.461 89 A N 2.795 125.678 122.820 0.105 0.000 2.303 89 A HA 0.756 5.076 4.320 0.001 0.000 0.317 89 A C -0.852 176.748 177.584 0.026 0.000 1.149 89 A CA -0.613 51.359 52.037 -0.108 0.000 0.822 89 A CB 0.930 19.601 19.000 -0.549 0.000 1.131 89 A HN 0.868 nan 8.150 nan 0.000 0.493 90 Q N 0.570 120.353 119.800 -0.029 0.000 2.377 90 Q HA 0.619 4.960 4.340 0.001 0.000 0.279 90 Q C -1.640 174.329 176.000 -0.052 0.000 1.049 90 Q CA -0.950 54.878 55.803 0.043 0.000 0.825 90 Q CB 1.542 30.370 28.738 0.150 0.000 1.401 90 Q HN 0.356 nan 8.270 nan 0.000 0.404 91 V N 2.536 122.458 119.914 0.013 0.000 2.614 91 V HA 0.255 4.375 4.120 0.001 0.000 0.291 91 V C -0.326 175.781 176.094 0.021 0.000 1.049 91 V CA -0.184 62.115 62.300 -0.001 0.000 1.038 91 V CB 0.946 32.807 31.823 0.063 0.000 0.980 91 V HN 0.811 nan 8.190 nan 0.000 0.481 92 N N 3.310 122.018 118.700 0.012 0.000 2.648 92 N HA 0.466 5.207 4.740 0.001 0.000 0.261 92 N C 0.253 175.777 175.510 0.023 0.000 1.138 92 N CA 0.841 53.908 53.050 0.027 0.000 0.804 92 N CB 1.261 39.769 38.487 0.036 0.000 1.237 92 N HN 0.935 nan 8.380 nan 0.000 0.532 93 G N 3.550 112.364 108.800 0.023 0.000 2.565 93 G HA2 -0.376 3.584 3.960 0.001 0.000 0.295 93 G HA3 -0.376 3.584 3.960 0.001 0.000 0.295 93 G C 0.545 175.456 174.900 0.018 0.000 1.165 93 G CA 0.432 45.544 45.100 0.020 0.000 0.977 93 G HN 0.723 nan 8.290 nan 0.000 0.546 94 N N 1.239 119.949 118.700 0.018 0.000 2.322 94 N HA 0.063 4.804 4.740 0.001 0.000 0.194 94 N C -0.014 175.506 175.510 0.018 0.000 1.126 94 N CA -0.018 53.043 53.050 0.018 0.000 0.845 94 N CB 0.052 38.551 38.487 0.019 0.000 0.976 94 N HN 0.401 nan 8.380 nan 0.000 0.475 95 N N 0.594 119.303 118.700 0.014 0.000 2.417 95 N HA 0.263 5.003 4.740 0.001 0.000 0.300 95 N C -1.004 174.490 175.510 -0.027 0.000 1.102 95 N CA -0.045 53.014 53.050 0.016 0.000 0.886 95 N CB 2.030 40.537 38.487 0.033 0.000 1.203 95 N HN -0.020 nan 8.380 nan 0.000 0.496 96 T N 1.209 115.727 114.554 -0.060 0.000 2.794 96 T HA 0.380 4.730 4.350 0.001 0.000 0.280 96 T C -0.219 174.520 174.700 0.066 0.000 0.987 96 T CA -0.516 61.486 62.100 -0.163 0.000 0.993 96 T CB 1.272 69.874 68.868 -0.444 0.000 0.939 96 T HN 0.305 nan 8.240 nan 0.000 0.449 97 E N 1.935 122.155 120.200 0.033 0.000 2.256 97 E HA 0.546 4.896 4.350 0.001 0.000 0.267 97 E C -0.823 175.812 176.600 0.057 0.000 0.892 97 E CA -0.766 55.719 56.400 0.142 0.000 0.775 97 E CB 2.247 31.995 29.700 0.080 0.000 1.207 97 E HN 0.479 nan 8.360 nan 0.000 0.420 98 I N 2.399 123.036 120.570 0.111 0.000 2.382 98 I HA 0.233 4.403 4.170 0.001 0.000 0.285 98 I C -0.748 175.419 176.117 0.083 0.000 1.007 98 I CA -0.865 60.450 61.300 0.026 0.000 1.142 98 I CB 1.565 39.525 38.000 -0.066 0.000 1.289 98 I HN 0.144 nan 8.210 nan 0.000 0.453 99 V N 5.352 125.153 119.914 -0.187 0.000 2.406 99 V HA 0.443 4.563 4.120 0.001 0.000 0.272 99 V C 0.444 176.422 176.094 -0.192 0.000 1.043 99 V CA -0.224 61.911 62.300 -0.275 0.000 0.915 99 V CB 1.236 32.655 31.823 -0.675 0.000 0.988 99 V HN 0.865 nan 8.190 nan 0.000 0.466 100 T N 1.390 115.999 114.554 0.092 0.000 2.906 100 T HA 0.665 5.016 4.350 0.001 0.000 0.295 100 T C -0.402 174.415 174.700 0.196 0.000 1.061 100 T CA -0.683 61.554 62.100 0.227 0.000 1.000 100 T CB 1.971 71.154 68.868 0.525 0.000 1.103 100 T HN 0.428 nan 8.240 nan 0.000 0.486 101 S N 2.053 117.841 115.700 0.146 0.000 2.549 101 S HA 0.771 5.242 4.470 0.001 0.000 0.297 101 S C -0.764 173.868 174.600 0.054 0.000 1.115 101 S CA -0.994 57.212 58.200 0.010 0.000 1.059 101 S CB 0.557 63.738 63.200 -0.032 0.000 1.046 101 S HN 0.805 nan 8.310 nan 0.000 0.506 102 W N 1.309 122.545 121.300 -0.106 0.000 2.962 102 W HA 0.605 5.266 4.660 0.001 0.000 0.341 102 W C -1.324 175.043 176.519 -0.254 0.000 1.155 102 W CA -0.842 56.309 57.345 -0.323 0.000 1.165 102 W CB 0.915 29.943 29.460 -0.720 0.000 1.435 102 W HN 0.362 nan 8.180 nan 0.000 0.546 103 N N 1.978 120.757 118.700 0.131 0.000 2.284 103 N HA 0.498 5.239 4.740 0.001 0.000 0.300 103 N C -1.715 173.897 175.510 0.170 0.000 1.047 103 N CA -0.636 52.500 53.050 0.144 0.000 0.821 103 N CB 2.790 41.291 38.487 0.023 0.000 1.337 103 N HN 0.478 nan 8.380 nan 0.000 0.482 104 L N 1.686 123.065 121.223 0.260 0.000 2.325 104 L HA 0.730 5.070 4.340 0.001 0.000 0.281 104 L C -0.680 176.333 176.870 0.239 0.000 1.004 104 L CA -0.689 54.241 54.840 0.151 0.000 0.823 104 L CB 1.107 43.202 42.059 0.061 0.000 1.236 104 L HN 0.592 nan 8.230 nan 0.000 0.415 105 A N 5.192 128.123 122.820 0.184 0.000 2.290 105 A HA 0.744 5.064 4.320 0.001 0.000 0.310 105 A C -1.326 176.402 177.584 0.241 0.000 1.202 105 A CA -0.226 51.912 52.037 0.169 0.000 0.837 105 A CB 0.275 19.316 19.000 0.068 0.000 1.139 105 A HN 0.946 nan 8.150 nan 0.000 0.509 106 Y N -0.764 119.544 120.300 0.013 0.000 2.689 106 Y HA 0.682 5.232 4.550 0.000 0.000 0.333 106 Y C -0.778 175.125 175.900 0.004 0.000 1.208 106 Y CA -1.429 56.675 58.100 0.007 0.000 1.055 106 Y CB 0.874 39.325 38.460 -0.014 0.000 1.304 106 Y HN 0.526 nan 8.280 nan 0.000 0.455 107 E N 1.467 121.655 120.200 -0.019 0.000 2.001 107 E HA 0.511 4.861 4.350 0.001 0.000 0.279 107 E C 0.237 176.790 176.600 -0.078 0.000 1.045 107 E CA 0.114 56.455 56.400 -0.099 0.000 0.833 107 E CB 0.405 30.107 29.700 0.004 0.000 1.077 107 E HN 0.971 nan 8.360 nan 0.000 0.397 108 G N 2.236 110.855 108.800 -0.302 0.000 2.508 108 G HA2 0.286 4.247 3.960 0.001 0.000 0.278 108 G HA3 0.286 4.247 3.960 0.001 0.000 0.278 108 G C 0.900 175.785 174.900 -0.024 0.000 1.389 108 G CA -0.262 44.775 45.100 -0.106 0.000 1.050 108 G HN 0.621 nan 8.290 nan 0.000 0.522 109 G N -0.749 108.056 108.800 0.008 0.000 2.432 109 G HA2 -0.101 3.859 3.960 0.001 0.000 0.219 109 G HA3 -0.101 3.859 3.960 0.001 0.000 0.219 109 G C 1.859 176.751 174.900 -0.014 0.000 1.135 109 G CA 1.886 46.990 45.100 0.007 0.000 0.767 109 G HN 1.009 nan 8.290 nan 0.000 0.550 110 S N -1.248 114.432 115.700 -0.033 0.000 2.511 110 S HA 0.536 5.007 4.470 0.001 0.000 0.214 110 S C 0.948 175.519 174.600 -0.048 0.000 0.997 110 S CA 0.791 58.970 58.200 -0.035 0.000 0.908 110 S CB 0.606 63.786 63.200 -0.033 0.000 0.803 110 S HN 1.365 nan 8.310 nan 0.000 0.504 111 G N 0.848 109.605 108.800 -0.072 0.000 2.340 111 G HA2 0.279 4.239 3.960 0.001 0.000 0.282 111 G HA3 0.279 4.239 3.960 0.001 0.000 0.282 111 G C -3.473 171.342 174.900 -0.143 0.000 1.312 111 G CA -0.918 44.134 45.100 -0.081 0.000 0.942 111 G HN 0.115 nan 8.290 nan 0.000 0.495 112 P HA 0.460 nan 4.420 nan 0.000 0.264 112 P C -0.044 177.107 177.300 -0.247 0.000 1.193 112 P CA 1.074 64.061 63.100 -0.190 0.000 0.763 112 P CB 1.153 32.788 31.700 -0.108 0.000 0.810 113 A N 3.575 126.139 122.820 -0.427 0.000 2.532 113 A HA 0.832 5.152 4.320 0.001 0.000 0.290 113 A C -1.205 176.224 177.584 -0.259 0.000 1.143 113 A CA -0.672 51.135 52.037 -0.384 0.000 0.728 113 A CB 1.225 19.911 19.000 -0.524 0.000 1.317 113 A HN 0.422 nan 8.150 nan 0.000 0.414 114 I N 0.715 121.266 120.570 -0.031 0.000 2.499 114 I HA 0.379 4.550 4.170 0.001 0.000 0.288 114 I C -0.322 175.914 176.117 0.198 0.000 1.048 114 I CA -0.234 61.135 61.300 0.116 0.000 1.062 114 I CB 1.982 40.009 38.000 0.045 0.000 1.238 114 I HN 0.765 nan 8.210 nan 0.000 0.426 115 E N 5.869 126.242 120.200 0.288 0.000 2.202 115 E HA 0.449 4.800 4.350 0.001 0.000 0.272 115 E C -1.265 175.380 176.600 0.075 0.000 0.951 115 E CA -0.576 55.937 56.400 0.188 0.000 0.813 115 E CB 1.842 31.662 29.700 0.200 0.000 1.151 115 E HN 0.537 nan 8.360 nan 0.000 0.398 116 Q N 0.825 120.534 119.800 -0.151 0.000 2.301 116 Q HA 0.707 5.048 4.340 0.001 0.000 0.267 116 Q C -0.360 175.021 176.000 -1.032 0.000 1.035 116 Q CA -0.951 54.574 55.803 -0.464 0.000 0.856 116 Q CB 2.289 30.844 28.738 -0.305 0.000 1.337 116 Q HN 0.686 nan 8.270 nan 0.000 0.450 117 G N 0.520 108.192 108.800 -1.880 0.000 2.619 117 G HA2 0.453 4.414 3.960 0.001 0.000 0.305 117 G HA3 0.453 4.414 3.960 0.001 0.000 0.305 117 G C -1.738 172.256 174.900 -1.510 0.000 1.330 117 G CA -0.511 43.530 45.100 -1.764 0.000 0.789 117 G HN 0.447 nan 8.290 nan 0.000 0.487 118 Q N -0.740 118.653 119.800 -0.678 0.000 2.451 118 Q HA 0.610 4.950 4.340 0.001 0.000 0.281 118 Q C -1.931 174.241 176.000 0.286 0.000 1.099 118 Q CA -0.857 54.842 55.803 -0.173 0.000 0.806 118 Q CB 3.044 31.731 28.738 -0.086 0.000 1.419 118 Q HN 0.397 nan 8.270 nan 0.000 0.427 119 D N 0.354 120.971 120.400 0.362 0.000 2.859 119 D HA 0.408 5.049 4.640 0.001 0.000 0.223 119 D C -1.426 174.916 176.300 0.069 0.000 1.218 119 D CA -0.235 53.911 54.000 0.244 0.000 0.850 119 D CB 2.518 43.539 40.800 0.368 0.000 1.656 119 D HN 0.325 nan 8.370 nan 0.000 0.484 120 T N 1.647 116.137 114.554 -0.108 0.000 2.812 120 T HA 0.522 4.872 4.350 0.001 0.000 0.282 120 T C -0.540 174.051 174.700 -0.182 0.000 0.990 120 T CA -0.451 61.621 62.100 -0.047 0.000 0.960 120 T CB 0.431 69.307 68.868 0.014 0.000 0.948 120 T HN 0.052 nan 8.240 nan 0.000 0.438 121 F N 2.119 122.156 119.950 0.145 0.000 2.421 121 F HA 0.473 5.001 4.527 0.001 0.000 0.337 121 F C 0.901 176.876 175.800 0.292 0.000 1.105 121 F CA -0.897 57.226 58.000 0.205 0.000 1.049 121 F CB 1.302 40.409 39.000 0.177 0.000 1.139 121 F HN 0.316 nan 8.300 nan 0.000 0.479 122 Q N 1.887 121.953 119.800 0.443 0.000 2.309 122 Q HA 0.257 4.598 4.340 0.001 0.000 0.264 122 Q C -1.230 174.921 176.000 0.253 0.000 1.008 122 Q CA -1.142 54.862 55.803 0.335 0.000 0.853 122 Q CB 2.528 31.351 28.738 0.141 0.000 1.314 122 Q HN 0.683 nan 8.270 nan 0.000 0.448 123 Y N 1.430 121.601 120.300 -0.214 0.000 2.511 123 Y HA 0.203 4.753 4.550 0.000 0.000 0.332 123 Y C -0.844 174.801 175.900 -0.426 0.000 1.177 123 Y CA -0.076 57.517 58.100 -0.846 0.000 1.422 123 Y CB 0.646 38.501 38.460 -1.010 0.000 1.271 123 Y HN 0.321 nan 8.280 nan 0.000 0.550 124 V N 9.044 128.235 119.914 -1.204 0.000 2.378 124 V HA 0.325 4.445 4.120 0.001 0.000 0.288 124 V C -2.185 173.244 176.094 -1.107 0.000 1.016 124 V CA -2.082 59.727 62.300 -0.819 0.000 0.840 124 V CB 1.247 32.806 31.823 -0.440 0.000 0.994 124 V HN 0.731 nan 8.190 nan 0.000 0.431 125 P HA 0.184 nan 4.420 nan 0.000 0.272 125 P C 0.061 177.200 177.300 -0.267 0.000 1.230 125 P CA -0.075 62.781 63.100 -0.408 0.000 0.788 125 P CB 0.262 31.898 31.700 -0.107 0.000 0.949 126 T N 1.509 115.967 114.554 -0.159 0.000 2.916 126 T HA 0.146 4.496 4.350 0.001 0.000 0.303 126 T C 0.296 174.942 174.700 -0.090 0.000 1.025 126 T CA 0.204 62.235 62.100 -0.114 0.000 1.142 126 T CB -0.466 68.357 68.868 -0.075 0.000 0.947 126 T HN 0.278 nan 8.240 nan 0.000 0.544 127 T N 5.161 119.667 114.554 -0.081 0.000 2.780 127 T HA 0.272 4.623 4.350 0.001 0.000 0.294 127 T C 0.349 175.019 174.700 -0.049 0.000 0.949 127 T CA -0.631 61.432 62.100 -0.061 0.000 1.074 127 T CB 0.712 69.546 68.868 -0.057 0.000 0.910 127 T HN 0.480 nan 8.240 nan 0.000 0.501 128 E N 2.025 122.200 120.200 -0.042 0.000 2.390 128 E HA 0.329 4.679 4.350 0.001 0.000 0.249 128 E C 0.176 176.758 176.600 -0.030 0.000 0.981 128 E CA -0.973 55.406 56.400 -0.037 0.000 0.860 128 E CB 0.600 30.278 29.700 -0.037 0.000 1.278 128 E HN 0.534 nan 8.360 nan 0.000 0.416 129 N N 0.816 119.500 118.700 -0.027 0.000 2.716 129 N HA -0.161 4.579 4.740 0.001 0.000 0.250 129 N C -0.636 174.862 175.510 -0.021 0.000 1.033 129 N CA 1.027 54.063 53.050 -0.023 0.000 0.727 129 N CB -0.663 37.811 38.487 -0.021 0.000 0.950 129 N HN 0.239 nan 8.380 nan 0.000 0.541 130 K N 0.035 120.422 120.400 -0.022 0.000 2.166 130 K HA 0.521 4.841 4.320 0.001 0.000 0.245 130 K C 0.197 176.787 176.600 -0.017 0.000 0.967 130 K CA -0.492 55.783 56.287 -0.020 0.000 0.863 130 K CB 2.129 34.616 32.500 -0.022 0.000 1.107 130 K HN 0.082 nan 8.250 nan 0.000 0.436 131 S N 1.576 117.266 115.700 -0.015 0.000 2.500 131 S HA 0.295 4.765 4.470 0.001 0.000 0.301 131 S C 0.440 175.033 174.600 -0.012 0.000 1.092 131 S CA -0.684 57.509 58.200 -0.013 0.000 1.030 131 S CB 0.614 63.807 63.200 -0.011 0.000 1.031 131 S HN 0.542 nan 8.310 nan 0.000 0.483 132 L N 5.138 126.355 121.223 -0.011 0.000 2.599 132 L HA 0.380 4.721 4.340 0.001 0.000 0.230 132 L C -0.255 176.609 176.870 -0.009 0.000 1.141 132 L CA 0.666 55.500 54.840 -0.010 0.000 0.877 132 L CB -0.672 41.381 42.059 -0.010 0.000 1.009 132 L HN 0.705 nan 8.230 nan 0.000 0.447 133 L N -2.411 118.807 121.223 -0.008 0.000 2.362 133 L HA 0.880 5.220 4.340 0.001 0.000 0.271 133 L C -0.555 176.310 176.870 -0.007 0.000 1.002 133 L CA -0.465 54.371 54.840 -0.007 0.000 0.818 133 L CB 1.534 43.589 42.059 -0.007 0.000 1.298 133 L HN -0.208 nan 8.230 nan 0.000 0.420 134 K N 0.000 120.396 120.400 -0.006 0.000 2.780 134 K HA 0.000 4.320 4.320 0.001 0.000 0.191 134 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 134 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543