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 1yto_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNXG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 0.000 175.820 175.800 0.034 0.000 0.967 1 F CA 0.000 58.020 58.000 0.034 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 N N 3.194 121.897 118.700 0.005 0.000 2.414 2 N HA 0.492 5.232 4.740 0.000 0.000 0.256 2 N C -0.592 174.842 175.510 -0.127 0.000 1.029 2 N CA -0.056 52.973 53.050 -0.035 0.000 0.948 2 N CB 1.845 40.341 38.487 0.015 0.000 1.102 2 N HN 0.303 nan 8.380 nan 0.000 0.496 3 L N 3.617 124.732 121.223 -0.180 0.000 2.334 3 L HA 0.550 4.890 4.340 0.000 0.000 0.275 3 L C -1.798 175.009 176.870 -0.105 0.000 1.036 3 L CA -1.736 52.986 54.840 -0.196 0.000 0.807 3 L CB 1.340 43.238 42.059 -0.268 0.000 1.231 3 L HN 0.256 nan 8.230 nan 0.000 0.438 4 P HA 0.362 nan 4.420 nan 0.000 0.278 4 P C -2.619 174.641 177.300 -0.068 0.000 1.258 4 P CA -1.201 61.863 63.100 -0.061 0.000 0.811 4 P CB 0.294 31.967 31.700 -0.046 0.000 1.063 5 P HA 0.381 nan 4.420 nan 0.000 0.302 5 P C 0.145 177.389 177.300 -0.092 0.000 1.307 5 P CA 0.217 63.273 63.100 -0.072 0.000 0.754 5 P CB -0.050 31.616 31.700 -0.055 0.000 1.298 6 G N -0.168 108.570 108.800 -0.103 0.000 2.707 6 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 6 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 6 G C -0.826 173.924 174.900 -0.250 0.000 1.315 6 G CA -0.172 44.852 45.100 -0.127 0.000 0.832 6 G HN 1.075 nan 8.290 nan 0.000 0.573 7 N N -2.321 116.222 118.700 -0.262 0.000 2.966 7 N HA 0.737 5.477 4.740 0.000 0.000 0.314 7 N C -0.116 175.153 175.510 -0.401 0.000 1.397 7 N CA -0.913 51.891 53.050 -0.411 0.000 0.776 7 N CB 0.773 39.150 38.487 -0.183 0.000 1.576 7 N HN 0.509 nan 8.380 nan 0.000 0.592 8 Y N -1.261 119.063 120.300 0.041 0.000 2.636 8 Y HA 0.457 5.006 4.550 -0.000 0.000 0.260 8 Y C 1.083 177.007 175.900 0.039 0.000 1.177 8 Y CA -0.676 57.452 58.100 0.048 0.000 1.209 8 Y CB 0.081 38.578 38.460 0.062 0.000 1.166 8 Y HN 0.467 nan 8.280 nan 0.000 0.531 9 K N 1.000 121.466 120.400 0.111 0.000 2.057 9 K HA -0.073 4.247 4.320 0.000 0.000 0.207 9 K C 0.336 176.978 176.600 0.071 0.000 1.049 9 K CA 1.243 57.578 56.287 0.080 0.000 0.931 9 K CB 0.088 32.612 32.500 0.039 0.000 0.714 9 K HN 0.205 nan 8.250 nan 0.000 0.440 10 K N 1.037 121.476 120.400 0.064 0.000 2.156 10 K HA 0.276 4.596 4.320 0.000 0.000 0.250 10 K C -2.567 174.069 176.600 0.060 0.000 0.955 10 K CA -2.329 53.988 56.287 0.050 0.000 0.855 10 K CB 1.373 33.892 32.500 0.032 0.000 1.101 10 K HN -0.105 nan 8.250 nan 0.000 0.434 11 P HA 0.069 nan 4.420 nan 0.000 0.270 11 P C -0.948 176.377 177.300 0.041 0.000 1.223 11 P CA -0.103 63.017 63.100 0.034 0.000 0.785 11 P CB 0.771 32.476 31.700 0.008 0.000 0.923 12 K N 0.841 121.269 120.400 0.047 0.000 2.439 12 K HA 0.589 4.909 4.320 0.000 0.000 0.260 12 K C -0.506 176.133 176.600 0.066 0.000 1.032 12 K CA -0.944 55.383 56.287 0.066 0.000 0.882 12 K CB 1.494 34.055 32.500 0.102 0.000 1.420 12 K HN 0.427 nan 8.250 nan 0.000 0.455 13 L N 2.004 123.296 121.223 0.115 0.000 2.333 13 L HA 0.481 4.821 4.340 0.000 0.000 0.280 13 L C -0.357 176.702 176.870 0.315 0.000 1.004 13 L CA -0.783 54.166 54.840 0.181 0.000 0.820 13 L CB 1.153 43.302 42.059 0.149 0.000 1.247 13 L HN 0.254 nan 8.230 nan 0.000 0.416 14 L N 4.100 125.514 121.223 0.318 0.000 2.270 14 L HA 0.274 4.614 4.340 0.000 0.000 0.286 14 L C -0.832 176.385 176.870 0.577 0.000 1.059 14 L CA -0.457 54.599 54.840 0.360 0.000 0.839 14 L CB 0.439 42.527 42.059 0.048 0.000 1.221 14 L HN 0.478 nan 8.230 nan 0.000 0.431 15 Y N 4.180 124.711 120.300 0.385 0.000 2.425 15 Y HA 0.213 4.763 4.550 0.000 0.000 0.347 15 Y C 0.184 176.069 175.900 -0.026 0.000 0.976 15 Y CA -0.659 57.469 58.100 0.046 0.000 1.190 15 Y CB 0.921 39.316 38.460 -0.108 0.000 1.136 15 Y HN 0.600 nan 8.280 nan 0.000 0.517 16 C N 4.852 123.696 119.300 -0.760 0.000 2.601 16 C HA 0.193 4.653 4.460 0.000 0.000 0.409 16 C C 1.784 176.092 174.990 -1.135 0.000 1.293 16 C CA 0.150 58.514 59.018 -1.089 0.000 2.101 16 C CB 0.046 27.274 27.740 -0.854 0.000 2.639 16 C HN 1.093 nan 8.230 nan 0.000 0.592 17 S N 3.439 118.660 115.700 -0.799 0.000 2.419 17 S HA -0.103 4.367 4.470 0.000 0.000 0.235 17 S C 1.018 175.373 174.600 -0.408 0.000 1.019 17 S CA 1.000 58.885 58.200 -0.525 0.000 0.982 17 S CB -0.418 62.524 63.200 -0.431 0.000 0.789 17 S HN 0.840 nan 8.310 nan 0.000 0.490 21 H N -0.568 118.299 119.070 -0.339 0.000 2.679 21 H HA 0.693 5.249 4.556 0.000 0.000 0.367 21 H C -1.050 174.164 175.328 -0.189 0.000 1.162 21 H CA -0.824 55.127 56.048 -0.161 0.000 1.181 21 H CB 1.449 31.179 29.762 -0.053 0.000 1.693 21 H HN 0.037 nan 8.280 nan 0.000 0.538 22 F N 1.286 121.390 119.950 0.256 0.000 2.394 22 F HA 0.178 4.706 4.527 0.000 0.000 0.340 22 F C 0.196 176.119 175.800 0.203 0.000 1.105 22 F CA -0.891 57.259 58.000 0.249 0.000 1.124 22 F CB 0.741 39.866 39.000 0.209 0.000 1.145 22 F HN 0.289 nan 8.300 nan 0.000 0.505 23 L N 4.837 126.285 121.223 0.374 0.000 2.513 23 L HA 0.171 4.511 4.340 0.000 0.000 0.272 23 L C 0.004 176.965 176.870 0.152 0.000 1.187 23 L CA 0.489 55.452 54.840 0.205 0.000 0.895 23 L CB -0.023 42.060 42.059 0.041 0.000 1.147 23 L HN 0.670 nan 8.230 nan 0.000 0.483 24 R N 5.495 126.066 120.500 0.117 0.000 2.599 24 R HA 0.627 4.967 4.340 0.000 0.000 0.295 24 R C -1.370 174.958 176.300 0.047 0.000 0.963 24 R CA -0.672 55.489 56.100 0.101 0.000 0.883 24 R CB 1.060 31.441 30.300 0.135 0.000 1.171 24 R HN 0.744 nan 8.270 nan 0.000 0.450 25 I N 6.364 126.954 120.570 0.034 0.000 2.390 25 I HA 0.247 4.417 4.170 0.000 0.000 0.283 25 I C -0.273 175.797 176.117 -0.078 0.000 1.016 25 I CA -0.663 60.628 61.300 -0.016 0.000 1.151 25 I CB 1.466 39.447 38.000 -0.031 0.000 1.293 25 I HN 0.448 nan 8.210 nan 0.000 0.458 26 L N 7.762 128.914 121.223 -0.120 0.000 2.418 26 L HA 0.276 4.616 4.340 0.000 0.000 0.265 26 L C -1.323 175.387 176.870 -0.267 0.000 1.143 26 L CA -1.444 53.228 54.840 -0.279 0.000 0.809 26 L CB 0.730 42.698 42.059 -0.152 0.000 1.124 26 L HN 0.291 nan 8.230 nan 0.000 0.456 27 P HA -0.216 nan 4.420 nan 0.000 0.216 27 P C 0.634 177.880 177.300 -0.090 0.000 1.154 27 P CA 1.306 64.287 63.100 -0.197 0.000 0.865 27 P CB -0.008 31.590 31.700 -0.170 0.000 0.789 28 D N -1.579 118.774 120.400 -0.078 0.000 2.338 28 D HA 0.018 4.658 4.640 0.000 0.000 0.239 28 D C 1.320 177.616 176.300 -0.006 0.000 1.095 28 D CA 0.731 54.712 54.000 -0.031 0.000 0.888 28 D CB -1.116 39.668 40.800 -0.026 0.000 0.899 28 D HN 0.273 nan 8.370 nan 0.000 0.525 29 G N -0.365 108.432 108.800 -0.005 0.000 2.179 29 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 29 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 29 G C 0.401 175.341 174.900 0.066 0.000 0.977 29 G CA 0.420 45.551 45.100 0.052 0.000 0.641 29 G HN 0.478 nan 8.290 nan 0.000 0.533 30 T N 0.642 115.208 114.554 0.019 0.000 2.884 30 T HA 0.499 4.849 4.350 0.000 0.000 0.298 30 T C 0.231 174.943 174.700 0.019 0.000 0.998 30 T CA 0.042 62.157 62.100 0.025 0.000 1.124 30 T CB 2.091 70.961 68.868 0.003 0.000 0.931 30 T HN 0.404 nan 8.240 nan 0.000 0.531 31 V N 5.455 125.391 119.914 0.036 0.000 2.448 31 V HA 0.528 4.648 4.120 0.000 0.000 0.295 31 V C -0.286 175.820 176.094 0.020 0.000 1.025 31 V CA -0.646 61.668 62.300 0.023 0.000 0.859 31 V CB 1.652 33.487 31.823 0.020 0.000 0.988 31 V HN 1.072 nan 8.190 nan 0.000 0.431 32 D N 3.475 123.890 120.400 0.025 0.000 3.455 32 D HA 0.624 5.264 4.640 0.000 0.000 0.320 32 D C -0.149 176.181 176.300 0.050 0.000 1.401 32 D CA -0.223 53.789 54.000 0.021 0.000 0.982 32 D CB 1.547 42.358 40.800 0.018 0.000 1.397 32 D HN 0.685 nan 8.370 nan 0.000 0.607 33 G N -1.703 107.127 108.800 0.051 0.000 2.612 33 G HA2 0.546 4.506 3.960 0.000 0.000 0.298 33 G HA3 0.546 4.506 3.960 0.000 0.000 0.298 33 G C -1.410 173.637 174.900 0.245 0.000 1.336 33 G CA -0.417 44.764 45.100 0.136 0.000 0.953 33 G HN 0.546 nan 8.290 nan 0.000 0.482 34 T N -0.938 113.823 114.554 0.346 0.000 2.883 34 T HA 0.480 4.830 4.350 0.000 0.000 0.301 34 T C 0.624 175.524 174.700 0.333 0.000 1.158 34 T CA -0.609 61.687 62.100 0.327 0.000 1.007 34 T CB 1.846 70.854 68.868 0.234 0.000 1.186 34 T HN 0.404 nan 8.240 nan 0.000 0.499 35 R N 0.568 121.189 120.500 0.200 0.000 2.265 35 R HA 0.172 4.512 4.340 0.000 0.000 0.194 35 R C -0.174 176.287 176.300 0.269 0.000 0.931 35 R CA -0.045 56.148 56.100 0.155 0.000 1.032 35 R CB 0.151 30.436 30.300 -0.023 0.000 0.980 35 R HN 0.542 nan 8.270 nan 0.000 0.497 36 D N 1.424 121.938 120.400 0.190 0.000 2.367 36 D HA -0.033 4.607 4.640 0.000 0.000 0.255 36 D C 0.922 177.238 176.300 0.028 0.000 1.300 36 D CA 0.187 54.249 54.000 0.103 0.000 0.959 36 D CB 0.510 41.345 40.800 0.059 0.000 1.064 36 D HN -0.071 nan 8.370 nan 0.000 0.509 37 R N 2.027 122.518 120.500 -0.014 0.000 2.303 37 R HA -0.121 4.219 4.340 0.000 0.000 0.225 37 R C 1.238 177.367 176.300 -0.285 0.000 1.114 37 R CA 1.268 57.165 56.100 -0.337 0.000 1.007 37 R CB 0.068 30.268 30.300 -0.166 0.000 0.861 37 R HN 0.480 nan 8.270 nan 0.000 0.471 38 S N -0.773 114.841 115.700 -0.143 0.000 2.577 38 S HA 0.016 4.486 4.470 0.000 0.000 0.219 38 S C 0.309 174.841 174.600 -0.113 0.000 0.962 38 S CA -0.607 57.522 58.200 -0.119 0.000 0.921 38 S CB 0.135 63.292 63.200 -0.073 0.000 0.789 38 S HN 0.158 nan 8.310 nan 0.000 0.497 39 D N 1.549 121.883 120.400 -0.110 0.000 2.449 39 D HA 0.001 4.641 4.640 0.000 0.000 0.236 39 D C 0.582 176.798 176.300 -0.141 0.000 1.149 39 D CA 0.272 54.221 54.000 -0.084 0.000 0.878 39 D CB 0.791 41.580 40.800 -0.018 0.000 1.198 39 D HN 0.205 nan 8.370 nan 0.000 0.446 40 Q N 1.658 121.325 119.800 -0.222 0.000 2.424 40 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 40 Q C 0.458 176.217 176.000 -0.402 0.000 0.933 40 Q CA 0.724 56.322 55.803 -0.341 0.000 0.929 40 Q CB 0.098 28.566 28.738 -0.450 0.000 1.037 40 Q HN 0.572 nan 8.270 nan 0.000 0.511 41 H N -0.411 118.644 119.070 -0.025 0.000 2.486 41 H HA 0.198 4.754 4.556 0.000 0.000 0.284 41 H C 1.438 176.757 175.328 -0.016 0.000 1.103 41 H CA -0.111 55.925 56.048 -0.020 0.000 1.089 41 H CB 0.213 29.971 29.762 -0.007 0.000 1.603 41 H HN 0.163 nan 8.280 nan 0.000 0.557 42 I N -2.592 118.001 120.570 0.037 0.000 4.018 42 I HA 0.221 4.391 4.170 0.000 0.000 0.337 42 I C -0.221 175.891 176.117 -0.008 0.000 1.327 42 I CA -0.321 60.997 61.300 0.031 0.000 1.100 42 I CB 0.411 38.411 38.000 -0.001 0.000 1.025 42 I HN -0.117 nan 8.210 nan 0.000 0.396 43 Q N 2.834 122.615 119.800 -0.031 0.000 2.296 43 Q HA 0.585 4.925 4.340 0.000 0.000 0.263 43 Q C -0.993 174.992 176.000 -0.024 0.000 1.026 43 Q CA 0.644 56.425 55.803 -0.036 0.000 0.912 43 Q CB 1.329 30.036 28.738 -0.050 0.000 1.198 43 Q HN 0.459 nan 8.270 nan 0.000 0.407 44 L N 2.027 123.238 121.223 -0.020 0.000 2.362 44 L HA 0.519 4.859 4.340 0.000 0.000 0.271 44 L C -0.492 176.366 176.870 -0.020 0.000 1.002 44 L CA -1.243 53.575 54.840 -0.037 0.000 0.818 44 L CB 2.000 44.022 42.059 -0.061 0.000 1.298 44 L HN 0.386 nan 8.230 nan 0.000 0.420 45 Q N 2.614 122.396 119.800 -0.031 0.000 2.348 45 Q HA 0.559 4.899 4.340 0.000 0.000 0.265 45 Q C -1.546 174.456 176.000 0.003 0.000 0.998 45 Q CA -0.331 55.471 55.803 -0.001 0.000 0.831 45 Q CB 1.602 30.331 28.738 -0.013 0.000 1.251 45 Q HN 0.441 nan 8.270 nan 0.000 0.456 46 L N 2.603 123.847 121.223 0.036 0.000 2.325 46 L HA 0.710 5.050 4.340 0.000 0.000 0.279 46 L C -0.250 176.561 176.870 -0.098 0.000 1.054 46 L CA 0.142 54.965 54.840 -0.028 0.000 0.804 46 L CB 1.790 43.863 42.059 0.024 0.000 1.200 46 L HN 0.856 nan 8.230 nan 0.000 0.436 47 S N 1.435 117.027 115.700 -0.180 0.000 2.549 47 S HA 0.937 5.407 4.470 0.000 0.000 0.280 47 S C -0.795 173.640 174.600 -0.274 0.000 1.109 47 S CA -0.721 57.392 58.200 -0.144 0.000 0.905 47 S CB 1.779 65.045 63.200 0.110 0.000 1.081 47 S HN 0.775 nan 8.310 nan 0.000 0.477 48 A N 1.055 123.733 122.820 -0.238 0.000 2.303 48 A HA 0.784 5.104 4.320 0.000 0.000 0.317 48 A C 0.542 178.139 177.584 0.021 0.000 1.149 48 A CA -0.424 51.521 52.037 -0.153 0.000 0.822 48 A CB 1.127 20.147 19.000 0.033 0.000 1.131 48 A HN 0.986 nan 8.150 nan 0.000 0.493 49 E N 1.035 121.215 120.200 -0.033 0.000 2.430 49 E HA 0.282 4.632 4.350 0.000 0.000 0.253 49 E C 0.548 177.171 176.600 0.038 0.000 0.903 49 E CA 0.798 57.217 56.400 0.031 0.000 1.082 49 E CB 0.048 29.700 29.700 -0.080 0.000 1.751 49 E HN 0.572 nan 8.360 nan 0.000 0.530 50 S N -0.200 115.511 115.700 0.018 0.000 2.681 50 S HA 0.377 4.847 4.470 0.000 0.000 0.270 50 S C -0.556 174.099 174.600 0.091 0.000 1.209 50 S CA -0.668 57.566 58.200 0.056 0.000 0.988 50 S CB 1.329 64.557 63.200 0.046 0.000 1.006 50 S HN 0.241 nan 8.310 nan 0.000 0.558 51 V N 1.812 121.810 119.914 0.139 0.000 2.540 51 V HA 0.353 4.473 4.120 0.000 0.000 0.297 51 V C 1.437 177.649 176.094 0.197 0.000 1.024 51 V CA 1.483 63.893 62.300 0.183 0.000 1.105 51 V CB -0.225 31.744 31.823 0.243 0.000 0.938 51 V HN 1.253 nan 8.190 nan 0.000 0.482 52 G N 4.008 112.868 108.800 0.099 0.000 2.176 52 G HA2 -0.203 3.757 3.960 0.000 0.000 0.253 52 G HA3 -0.203 3.757 3.960 0.000 0.000 0.253 52 G C -0.012 174.918 174.900 0.050 0.000 0.979 52 G CA 0.189 45.298 45.100 0.015 0.000 0.641 52 G HN 0.697 nan 8.290 nan 0.000 0.530 53 E N 0.023 120.244 120.200 0.036 0.000 2.171 53 E HA 0.597 4.947 4.350 0.000 0.000 0.271 53 E C 0.052 176.575 176.600 -0.127 0.000 0.916 53 E CA -0.472 55.903 56.400 -0.041 0.000 0.774 53 E CB 2.757 32.403 29.700 -0.090 0.000 1.128 53 E HN 0.832 nan 8.360 nan 0.000 0.403 54 V N 0.035 119.866 119.914 -0.138 0.000 3.040 54 V HA 0.578 4.698 4.120 0.000 0.000 0.312 54 V C -1.462 174.483 176.094 -0.248 0.000 1.115 54 V CA -0.871 61.293 62.300 -0.228 0.000 0.998 54 V CB 1.190 32.929 31.823 -0.140 0.000 1.042 54 V HN 0.541 nan 8.190 nan 0.000 0.433 55 Y N 1.751 122.061 120.300 0.016 0.000 2.409 55 Y HA 0.757 5.307 4.550 0.000 0.000 0.339 55 Y C 0.151 176.073 175.900 0.037 0.000 1.033 55 Y CA -1.058 57.111 58.100 0.115 0.000 1.094 55 Y CB 1.964 40.524 38.460 0.167 0.000 1.210 55 Y HN 0.567 nan 8.280 nan 0.000 0.456 56 I N 3.602 124.282 120.570 0.183 0.000 2.390 56 I HA 0.321 4.491 4.170 0.000 0.000 0.283 56 I C -0.553 175.562 176.117 -0.003 0.000 1.016 56 I CA -0.656 60.619 61.300 -0.041 0.000 1.151 56 I CB 1.166 38.989 38.000 -0.296 0.000 1.293 56 I HN 0.433 nan 8.210 nan 0.000 0.458 57 K N 4.265 124.629 120.400 -0.061 0.000 2.221 57 K HA 0.406 4.726 4.320 0.000 0.000 0.258 57 K C -0.245 176.255 176.600 -0.166 0.000 0.944 57 K CA -0.453 55.706 56.287 -0.212 0.000 0.823 57 K CB 1.892 34.165 32.500 -0.377 0.000 1.113 57 K HN 0.487 nan 8.250 nan 0.000 0.431 58 S N 2.098 117.696 115.700 -0.169 0.000 2.465 58 S HA -0.007 4.463 4.470 0.000 0.000 0.280 58 S C 1.273 175.818 174.600 -0.092 0.000 1.232 58 S CA -0.163 57.981 58.200 -0.093 0.000 1.066 58 S CB 0.470 63.635 63.200 -0.057 0.000 0.929 58 S HN 0.739 nan 8.310 nan 0.000 0.494 59 T N 2.174 116.692 114.554 -0.060 0.000 2.915 59 T HA -0.081 4.269 4.350 0.000 0.000 0.269 59 T C 1.412 176.090 174.700 -0.036 0.000 1.071 59 T CA 1.233 63.300 62.100 -0.054 0.000 1.132 59 T CB -0.244 68.599 68.868 -0.041 0.000 0.878 59 T HN 0.638 nan 8.240 nan 0.000 0.479 60 E N 1.988 122.184 120.200 -0.007 0.000 2.042 60 E HA -0.052 4.298 4.350 0.000 0.000 0.189 60 E C 2.327 178.949 176.600 0.036 0.000 0.974 60 E CA 1.797 58.210 56.400 0.023 0.000 0.806 60 E CB -0.479 29.262 29.700 0.068 0.000 0.769 60 E HN 0.697 nan 8.360 nan 0.000 0.451 61 T N -3.868 110.708 114.554 0.037 0.000 3.044 61 T HA 0.297 4.647 4.350 0.000 0.000 0.250 61 T C 1.545 176.217 174.700 -0.047 0.000 1.081 61 T CA 0.597 62.699 62.100 0.005 0.000 1.040 61 T CB 0.275 69.139 68.868 -0.007 0.000 0.962 61 T HN 0.350 nan 8.240 nan 0.000 0.506 62 G N 1.411 110.155 108.800 -0.093 0.000 2.184 62 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 62 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 62 G C -0.101 174.644 174.900 -0.258 0.000 0.975 62 G CA 0.267 45.264 45.100 -0.172 0.000 0.642 62 G HN 0.707 nan 8.290 nan 0.000 0.536 63 Q N -0.662 119.035 119.800 -0.173 0.000 2.340 63 Q HA 0.539 4.879 4.340 0.000 0.000 0.249 63 Q C -0.463 175.411 176.000 -0.210 0.000 0.957 63 Q CA -0.251 55.477 55.803 -0.125 0.000 0.882 63 Q CB 0.723 29.439 28.738 -0.036 0.000 1.235 63 Q HN 0.444 nan 8.270 nan 0.000 0.439 64 Y N 0.759 121.041 120.300 -0.030 0.000 2.334 64 Y HA 0.237 4.787 4.550 0.000 0.000 0.328 64 Y C 0.028 175.896 175.900 -0.054 0.000 1.130 64 Y CA -0.897 57.190 58.100 -0.022 0.000 1.163 64 Y CB 0.762 39.224 38.460 0.004 0.000 1.207 64 Y HN 0.501 nan 8.280 nan 0.000 0.471 65 L N 3.174 124.459 121.223 0.104 0.000 2.456 65 L HA 0.572 4.912 4.340 0.000 0.000 0.272 65 L C -0.240 176.699 176.870 0.115 0.000 1.189 65 L CA 0.266 55.100 54.840 -0.010 0.000 0.846 65 L CB -0.067 41.882 42.059 -0.183 0.000 1.111 65 L HN 0.739 nan 8.230 nan 0.000 0.475 66 A N 6.144 128.910 122.820 -0.090 0.000 2.587 66 A HA 0.709 5.029 4.320 0.000 0.000 0.293 66 A C -1.203 176.330 177.584 -0.085 0.000 1.087 66 A CA -0.662 51.285 52.037 -0.150 0.000 0.692 66 A CB 1.384 19.981 19.000 -0.670 0.000 1.291 66 A HN 0.778 nan 8.150 nan 0.000 0.407 67 M N 2.505 122.190 119.600 0.143 0.000 2.190 67 M HA 0.442 4.922 4.480 0.000 0.000 0.312 67 M C -0.999 175.537 176.300 0.394 0.000 0.990 67 M CA -0.578 54.898 55.300 0.293 0.000 0.927 67 M CB 1.076 33.894 32.600 0.362 0.000 1.571 67 M HN 0.925 nan 8.290 nan 0.000 0.427 68 D N 2.301 122.978 120.400 0.463 0.000 2.414 68 D HA 0.124 4.764 4.640 0.000 0.000 0.251 68 D C 1.096 177.566 176.300 0.283 0.000 1.252 68 D CA 0.096 54.327 54.000 0.385 0.000 0.999 68 D CB 0.333 41.258 40.800 0.209 0.000 1.093 68 D HN 0.700 nan 8.370 nan 0.000 0.515 69 T N -4.026 110.675 114.554 0.246 0.000 3.025 69 T HA -0.135 4.215 4.350 0.000 0.000 0.270 69 T C 0.663 175.465 174.700 0.170 0.000 1.126 69 T CA 0.889 63.120 62.100 0.219 0.000 1.105 69 T CB -0.295 68.692 68.868 0.199 0.000 0.884 69 T HN 0.391 nan 8.240 nan 0.000 0.522 70 D N 0.748 121.179 120.400 0.052 0.000 2.363 70 D HA 0.256 4.896 4.640 0.000 0.000 0.214 70 D C 1.471 177.519 176.300 -0.421 0.000 1.093 70 D CA 0.583 54.535 54.000 -0.080 0.000 0.837 70 D CB 0.360 41.123 40.800 -0.062 0.000 0.948 70 D HN 0.606 nan 8.370 nan 0.000 0.507 71 G N 1.231 109.759 108.800 -0.453 0.000 2.136 71 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 71 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 71 G C 0.036 174.769 174.900 -0.278 0.000 0.989 71 G CA -0.093 44.581 45.100 -0.709 0.000 0.682 71 G HN 0.203 nan 8.290 nan 0.000 0.522 72 L N 0.220 121.393 121.223 -0.084 0.000 2.322 72 L HA 0.700 5.040 4.340 0.000 0.000 0.279 72 L C 0.893 177.861 176.870 0.163 0.000 1.036 72 L CA -0.771 54.075 54.840 0.010 0.000 0.807 72 L CB 1.463 43.523 42.059 0.002 0.000 1.226 72 L HN 0.122 nan 8.230 nan 0.000 0.433 73 L N 3.367 124.672 121.223 0.137 0.000 2.375 73 L HA 0.495 4.835 4.340 0.000 0.000 0.271 73 L C -0.836 176.179 176.870 0.241 0.000 1.107 73 L CA -0.494 54.441 54.840 0.157 0.000 0.806 73 L CB 0.787 42.884 42.059 0.063 0.000 1.146 73 L HN 0.615 nan 8.230 nan 0.000 0.447 74 Y N -0.293 120.048 120.300 0.067 0.000 2.677 74 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 74 Y C -0.300 175.638 175.900 0.064 0.000 1.196 74 Y CA -1.513 56.617 58.100 0.049 0.000 1.059 74 Y CB 0.941 39.427 38.460 0.045 0.000 1.315 74 Y HN 0.483 nan 8.280 nan 0.000 0.455 75 G N 1.142 110.022 108.800 0.135 0.000 2.333 75 G HA2 0.433 4.393 3.960 0.000 0.000 0.290 75 G HA3 0.433 4.393 3.960 0.000 0.000 0.290 75 G C -0.946 174.039 174.900 0.141 0.000 1.150 75 G CA -0.326 44.806 45.100 0.053 0.000 0.895 75 G HN 0.702 nan 8.290 nan 0.000 0.444 76 S N 1.415 117.149 115.700 0.057 0.000 2.475 76 S HA 0.250 4.720 4.470 0.000 0.000 0.298 76 S C 1.197 175.918 174.600 0.202 0.000 1.119 76 S CA -0.727 57.572 58.200 0.165 0.000 1.085 76 S CB 1.398 64.643 63.200 0.076 0.000 1.028 76 S HN 0.581 nan 8.310 nan 0.000 0.489 77 Q N 1.833 121.740 119.800 0.178 0.000 2.119 77 Q HA -0.001 4.339 4.340 0.000 0.000 0.201 77 Q C 0.818 176.941 176.000 0.204 0.000 0.972 77 Q CA 1.159 57.052 55.803 0.150 0.000 0.847 77 Q CB -0.487 28.312 28.738 0.102 0.000 0.903 77 Q HN 0.869 nan 8.270 nan 0.000 0.433 78 T N -0.673 113.971 114.554 0.151 0.000 2.912 78 T HA 0.432 4.782 4.350 0.000 0.000 0.288 78 T C -2.670 171.921 174.700 -0.182 0.000 1.030 78 T CA -2.193 59.931 62.100 0.040 0.000 1.020 78 T CB 2.430 71.299 68.868 0.000 0.000 1.056 78 T HN -0.100 nan 8.240 nan 0.000 0.480 79 P HA 0.221 nan 4.420 nan 0.000 0.232 79 P C -0.835 176.262 177.300 -0.339 0.000 1.814 79 P CA -0.401 62.178 63.100 -0.869 0.000 1.085 79 P CB -0.403 30.364 31.700 -1.554 0.000 1.901 80 N N 0.844 119.450 118.700 -0.157 0.000 2.495 80 N HA 0.023 4.763 4.740 0.000 0.000 0.294 80 N C 1.232 176.723 175.510 -0.031 0.000 1.276 80 N CA -0.712 52.299 53.050 -0.064 0.000 0.973 80 N CB -0.021 38.452 38.487 -0.023 0.000 1.143 80 N HN 0.191 nan 8.380 nan 0.000 0.589 81 E N -1.176 119.001 120.200 -0.039 0.000 2.265 81 E HA -0.212 4.138 4.350 0.000 0.000 0.196 81 E C 0.406 176.932 176.600 -0.123 0.000 0.996 81 E CA 1.183 57.536 56.400 -0.077 0.000 0.832 81 E CB -0.427 29.223 29.700 -0.084 0.000 0.756 81 E HN 0.683 nan 8.360 nan 0.000 0.491 82 E N -0.104 120.054 120.200 -0.071 0.000 2.502 82 E HA 0.002 4.352 4.350 0.000 0.000 0.194 82 E C 1.128 177.635 176.600 -0.156 0.000 1.062 82 E CA 0.323 56.680 56.400 -0.072 0.000 0.867 82 E CB 0.226 29.977 29.700 0.085 0.000 0.888 82 E HN 0.373 nan 8.360 nan 0.000 0.510 83 C N 0.643 119.877 119.300 -0.110 0.000 2.926 83 C HA 0.262 4.722 4.460 0.000 0.000 0.272 83 C C 1.008 175.962 174.990 -0.060 0.000 1.249 83 C CA -0.492 58.541 59.018 0.024 0.000 1.691 83 C CB -0.494 27.319 27.740 0.121 0.000 1.983 83 C HN 0.258 nan 8.230 nan 0.000 0.615 84 L N 1.296 122.306 121.223 -0.355 0.000 2.292 84 L HA 0.469 4.809 4.340 0.000 0.000 0.284 84 L C -0.818 175.668 176.870 -0.640 0.000 1.065 84 L CA 0.101 54.672 54.840 -0.448 0.000 0.806 84 L CB 0.723 42.550 42.059 -0.387 0.000 1.175 84 L HN 0.157 nan 8.230 nan 0.000 0.431 85 F N 3.129 123.001 119.950 -0.130 0.000 2.563 85 F HA 0.467 4.994 4.527 -0.000 0.000 0.316 85 F C -0.212 175.589 175.800 0.001 0.000 1.076 85 F CA -0.755 57.236 58.000 -0.016 0.000 0.921 85 F CB 1.633 40.678 39.000 0.076 0.000 1.209 85 F HN 0.133 nan 8.300 nan 0.000 0.462 86 L N 2.238 123.556 121.223 0.159 0.000 2.260 86 L HA 0.338 4.678 4.340 0.000 0.000 0.289 86 L C 0.012 176.928 176.870 0.076 0.000 1.057 86 L CA -0.301 54.590 54.840 0.086 0.000 0.811 86 L CB 0.871 42.958 42.059 0.046 0.000 1.184 86 L HN 0.648 nan 8.230 nan 0.000 0.429 87 E N 5.016 125.231 120.200 0.026 0.000 2.152 87 E HA 0.280 4.631 4.350 0.000 0.000 0.285 87 E C -0.804 175.697 176.600 -0.164 0.000 1.043 87 E CA -0.642 55.657 56.400 -0.168 0.000 0.839 87 E CB 0.609 30.309 29.700 0.001 0.000 1.069 87 E HN 0.429 nan 8.360 nan 0.000 0.399 88 R N 3.264 123.649 120.500 -0.191 0.000 2.795 88 R HA 0.374 4.714 4.340 0.000 0.000 0.275 88 R C -0.800 175.477 176.300 -0.038 0.000 0.981 88 R CA -1.154 54.900 56.100 -0.077 0.000 0.917 88 R CB 1.187 31.510 30.300 0.039 0.000 1.202 88 R HN 0.521 nan 8.270 nan 0.000 0.469 89 L N 1.304 122.522 121.223 -0.008 0.000 2.417 89 L HA 0.307 4.647 4.340 0.000 0.000 0.268 89 L C -0.240 176.696 176.870 0.109 0.000 1.158 89 L CA 0.310 55.170 54.840 0.034 0.000 0.819 89 L CB 0.652 42.717 42.059 0.010 0.000 1.112 89 L HN 0.616 nan 8.230 nan 0.000 0.458 90 E N 2.502 122.801 120.200 0.166 0.000 2.292 90 E HA 0.319 4.669 4.350 0.000 0.000 0.272 90 E C -0.808 175.945 176.600 0.255 0.000 0.881 90 E CA -0.281 56.247 56.400 0.214 0.000 0.754 90 E CB 1.113 30.963 29.700 0.250 0.000 1.201 90 E HN 0.605 nan 8.360 nan 0.000 0.425 91 E N 2.946 123.259 120.200 0.188 0.000 2.440 91 E HA -0.321 4.029 4.350 0.000 0.000 0.246 91 E C -0.611 176.081 176.600 0.152 0.000 1.165 91 E CA 0.751 57.260 56.400 0.181 0.000 0.726 91 E CB -1.553 28.317 29.700 0.284 0.000 1.271 91 E HN 0.795 nan 8.360 nan 0.000 0.397 92 N N -2.079 116.688 118.700 0.112 0.000 2.681 92 N HA -0.277 4.463 4.740 0.000 0.000 0.250 92 N C 0.309 175.879 175.510 0.100 0.000 1.133 92 N CA 1.869 54.966 53.050 0.078 0.000 0.732 92 N CB -0.916 37.603 38.487 0.053 0.000 1.107 92 N HN 0.686 nan 8.380 nan 0.000 0.559 93 H N -2.538 116.506 119.070 -0.043 0.000 1.719 93 H HA 0.263 4.819 4.556 -0.000 0.000 0.154 93 H C -0.321 174.889 175.328 -0.197 0.000 1.014 93 H CA 0.184 56.108 56.048 -0.207 0.000 1.028 93 H CB 0.330 29.813 29.762 -0.466 0.000 0.866 93 H HN 0.143 nan 8.280 nan 0.000 0.314 94 Y N 0.898 121.216 120.300 0.030 0.000 2.334 94 Y HA 0.368 4.918 4.550 -0.000 0.000 0.325 94 Y C 0.195 176.101 175.900 0.010 0.000 1.308 94 Y CA -0.854 57.240 58.100 -0.010 0.000 1.389 94 Y CB 0.383 38.889 38.460 0.076 0.000 1.328 94 Y HN 0.179 nan 8.280 nan 0.000 0.532 95 N N -0.044 118.793 118.700 0.230 0.000 2.443 95 N HA 0.494 5.234 4.740 0.000 0.000 0.295 95 N C -0.825 174.752 175.510 0.111 0.000 1.076 95 N CA -0.587 52.505 53.050 0.070 0.000 0.919 95 N CB 1.494 40.026 38.487 0.074 0.000 1.176 95 N HN 0.689 nan 8.380 nan 0.000 0.487 96 T N -1.743 112.756 114.554 -0.091 0.000 2.906 96 T HA 0.623 4.973 4.350 0.000 0.000 0.295 96 T C -1.360 173.187 174.700 -0.256 0.000 1.075 96 T CA -0.650 61.508 62.100 0.097 0.000 1.005 96 T CB 0.879 69.918 68.868 0.286 0.000 1.136 96 T HN 0.283 nan 8.240 nan 0.000 0.498 97 Y N 0.491 120.941 120.300 0.250 0.000 2.329 97 Y HA 0.599 5.149 4.550 0.000 0.000 0.328 97 Y C -0.249 175.778 175.900 0.213 0.000 0.992 97 Y CA -1.101 57.091 58.100 0.154 0.000 1.151 97 Y CB 1.422 39.837 38.460 -0.075 0.000 1.150 97 Y HN 0.609 nan 8.280 nan 0.000 0.450 98 I N 2.128 122.826 120.570 0.214 0.000 2.392 98 I HA 0.243 4.413 4.170 0.000 0.000 0.295 98 I C 0.359 176.552 176.117 0.126 0.000 0.985 98 I CA -0.760 60.533 61.300 -0.010 0.000 1.221 98 I CB 1.685 39.517 38.000 -0.279 0.000 1.366 98 I HN 0.535 nan 8.210 nan 0.000 0.467 99 S N 5.692 121.457 115.700 0.108 0.000 2.546 99 S HA -0.025 4.445 4.470 0.000 0.000 0.290 99 S C 1.199 175.686 174.600 -0.188 0.000 1.262 99 S CA -0.020 58.120 58.200 -0.099 0.000 1.083 99 S CB 0.372 63.651 63.200 0.131 0.000 0.859 99 S HN 0.759 nan 8.310 nan 0.000 0.495 100 K N 4.609 124.824 120.400 -0.309 0.000 2.025 100 K HA -0.130 4.191 4.320 0.000 0.000 0.207 100 K C 2.136 178.580 176.600 -0.260 0.000 1.049 100 K CA 1.528 57.676 56.287 -0.232 0.000 0.933 100 K CB -0.293 32.068 32.500 -0.233 0.000 0.714 100 K HN 0.751 nan 8.250 nan 0.000 0.438 101 K N -0.209 119.985 120.400 -0.343 0.000 2.074 101 K HA -0.177 4.143 4.320 0.000 0.000 0.209 101 K C 0.755 176.973 176.600 -0.636 0.000 1.048 101 K CA 1.541 57.543 56.287 -0.474 0.000 0.926 101 K CB -0.047 32.118 32.500 -0.559 0.000 0.713 101 K HN 0.376 nan 8.250 nan 0.000 0.444 102 H N -0.879 118.062 119.070 -0.215 0.000 2.503 102 H HA 0.251 4.806 4.556 -0.000 0.000 0.296 102 H C 1.038 176.156 175.328 -0.350 0.000 1.097 102 H CA 0.375 56.199 56.048 -0.374 0.000 1.055 102 H CB 0.776 30.218 29.762 -0.534 0.000 1.580 102 H HN 0.298 nan 8.280 nan 0.000 0.546 103 A N 1.539 124.241 122.820 -0.198 0.000 1.978 103 A HA -0.194 4.126 4.320 0.000 0.000 0.220 103 A C 2.325 179.813 177.584 -0.159 0.000 1.170 103 A CA 1.539 53.475 52.037 -0.168 0.000 0.636 103 A CB -0.003 18.919 19.000 -0.130 0.000 0.810 103 A HN 0.421 nan 8.150 nan 0.000 0.448 104 E N 0.899 120.999 120.200 -0.166 0.000 2.204 104 E HA -0.190 4.160 4.350 0.000 0.000 0.195 104 E C 1.244 177.757 176.600 -0.145 0.000 0.990 104 E CA 1.456 57.779 56.400 -0.127 0.000 0.821 104 E CB -0.450 29.178 29.700 -0.121 0.000 0.750 104 E HN 0.661 nan 8.360 nan 0.000 0.477 105 K N 0.240 120.476 120.400 -0.274 0.000 2.444 105 K HA 0.055 4.375 4.320 0.000 0.000 0.193 105 K C -0.225 176.308 176.600 -0.111 0.000 1.024 105 K CA 0.179 56.275 56.287 -0.318 0.000 1.077 105 K CB -0.011 31.959 32.500 -0.882 0.000 0.833 105 K HN -0.019 nan 8.250 nan 0.000 0.517 106 N N 0.281 118.917 118.700 -0.106 0.000 2.738 106 N HA -0.149 4.591 4.740 0.000 0.000 0.249 106 N C -1.687 173.894 175.510 0.118 0.000 1.047 106 N CA 0.637 53.641 53.050 -0.076 0.000 0.707 106 N CB -1.117 37.459 38.487 0.149 0.000 0.937 106 N HN 0.234 nan 8.380 nan 0.000 0.545 107 W N 0.733 121.943 121.300 -0.150 0.000 2.332 107 W HA 0.472 5.132 4.660 0.000 0.000 0.306 107 W C 0.381 176.841 176.519 -0.099 0.000 1.149 107 W CA -0.558 56.779 57.345 -0.013 0.000 1.271 107 W CB -0.345 29.134 29.460 0.031 0.000 1.243 107 W HN -0.011 nan 8.180 nan 0.000 0.459 108 F N 1.292 121.376 119.950 0.222 0.000 2.450 108 F HA 0.487 5.013 4.527 -0.000 0.000 0.328 108 F C 0.420 176.326 175.800 0.176 0.000 1.068 108 F CA -1.351 56.752 58.000 0.172 0.000 1.007 108 F CB 0.410 39.448 39.000 0.064 0.000 1.251 108 F HN -0.284 nan 8.300 nan 0.000 0.492 109 V N 1.222 121.381 119.914 0.408 0.000 2.530 109 V HA 0.647 4.767 4.120 0.000 0.000 0.282 109 V C 0.303 176.597 176.094 0.333 0.000 1.048 109 V CA -0.022 62.411 62.300 0.221 0.000 0.997 109 V CB 0.574 32.370 31.823 -0.044 0.000 0.987 109 V HN 0.869 nan 8.190 nan 0.000 0.477 110 G N 4.641 113.583 108.800 0.237 0.000 2.742 110 G HA2 0.635 4.595 3.960 0.000 0.000 0.296 110 G HA3 0.635 4.595 3.960 0.000 0.000 0.296 110 G C -1.711 173.243 174.900 0.090 0.000 1.436 110 G CA -0.681 44.534 45.100 0.191 0.000 0.928 110 G HN 0.566 nan 8.290 nan 0.000 0.520 111 L N 1.323 122.549 121.223 0.006 0.000 2.341 111 L HA 0.490 4.830 4.340 0.000 0.000 0.278 111 L C 0.347 177.112 176.870 -0.175 0.000 1.005 111 L CA -0.941 53.851 54.840 -0.079 0.000 0.818 111 L CB 2.269 44.287 42.059 -0.069 0.000 1.259 111 L HN 0.427 nan 8.230 nan 0.000 0.418 112 K N 1.623 121.910 120.400 -0.188 0.000 2.138 112 K HA 0.189 4.509 4.320 0.000 0.000 0.251 112 K C 0.697 177.148 176.600 -0.247 0.000 1.015 112 K CA -0.476 55.699 56.287 -0.187 0.000 0.917 112 K CB 0.955 33.368 32.500 -0.145 0.000 1.021 112 K HN 0.413 nan 8.250 nan 0.000 0.485 113 K N 0.977 121.288 120.400 -0.149 0.000 2.360 113 K HA -0.143 4.177 4.320 0.000 0.000 0.201 113 K C 0.767 177.337 176.600 -0.050 0.000 1.046 113 K CA 1.390 57.642 56.287 -0.059 0.000 0.945 113 K CB -0.206 32.283 32.500 -0.018 0.000 0.750 113 K HN 0.511 nan 8.250 nan 0.000 0.464 114 N N -0.633 117.981 118.700 -0.144 0.000 2.276 114 N HA 0.063 4.803 4.740 0.000 0.000 0.212 114 N C 0.732 176.116 175.510 -0.210 0.000 1.127 114 N CA 0.468 53.461 53.050 -0.096 0.000 0.834 114 N CB 0.678 39.131 38.487 -0.057 0.000 1.014 114 N HN 0.107 nan 8.380 nan 0.000 0.491 115 G N -0.535 107.875 108.800 -0.649 0.000 2.168 115 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 115 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 115 G C 0.145 174.893 174.900 -0.254 0.000 0.977 115 G CA 0.714 45.426 45.100 -0.645 0.000 0.659 115 G HN 0.891 nan 8.290 nan 0.000 0.533 116 S N -1.215 114.368 115.700 -0.196 0.000 2.654 116 S HA 0.612 5.082 4.470 0.000 0.000 0.283 116 S C 0.860 175.402 174.600 -0.098 0.000 1.180 116 S CA -0.136 58.001 58.200 -0.105 0.000 1.021 116 S CB 1.895 65.049 63.200 -0.077 0.000 1.018 116 S HN 1.489 nan 8.310 nan 0.000 0.532 117 C N 2.106 121.372 119.300 -0.056 0.000 2.679 117 C HA 0.364 4.824 4.460 0.000 0.000 0.417 117 C C 0.447 175.403 174.990 -0.057 0.000 1.302 117 C CA -0.136 58.858 59.018 -0.039 0.000 1.973 117 C CB -0.801 26.930 27.740 -0.016 0.000 2.715 117 C HN 0.992 nan 8.230 nan 0.000 0.628 118 K N 4.537 124.906 120.400 -0.051 0.000 2.334 118 K HA 0.327 4.647 4.320 0.000 0.000 0.265 118 K C 0.229 176.778 176.600 -0.084 0.000 1.039 118 K CA -0.347 55.896 56.287 -0.073 0.000 0.920 118 K CB 0.340 32.791 32.500 -0.082 0.000 1.160 118 K HN 0.831 nan 8.250 nan 0.000 0.451 119 R N 2.613 123.041 120.500 -0.121 0.000 2.523 119 R HA -0.102 4.238 4.340 0.000 0.000 0.281 119 R C 1.317 177.442 176.300 -0.292 0.000 0.969 119 R CA 0.970 56.947 56.100 -0.205 0.000 1.093 119 R CB 0.316 30.493 30.300 -0.205 0.000 0.917 119 R HN 0.988 nan 8.270 nan 0.000 0.408 120 G N 5.490 114.004 108.800 -0.477 0.000 2.574 120 G HA2 -0.269 3.692 3.960 0.000 0.000 0.220 120 G HA3 -0.269 3.692 3.960 0.000 0.000 0.220 120 G C -1.020 173.464 174.900 -0.694 0.000 1.173 120 G CA 0.727 45.428 45.100 -0.666 0.000 0.772 120 G HN 0.589 nan 8.290 nan 0.000 0.585 121 P HA -0.062 nan 4.420 nan 0.000 0.218 121 P C 1.817 179.111 177.300 -0.010 0.000 1.148 121 P CA 0.879 63.862 63.100 -0.195 0.000 0.822 121 P CB 0.072 31.684 31.700 -0.147 0.000 0.784 122 R N -0.743 119.704 120.500 -0.088 0.000 2.299 122 R HA 0.094 4.434 4.340 0.000 0.000 0.197 122 R C 1.021 177.300 176.300 -0.035 0.000 0.971 122 R CA 0.667 56.752 56.100 -0.025 0.000 1.030 122 R CB -1.120 29.139 30.300 -0.069 0.000 0.932 122 R HN 0.333 nan 8.270 nan 0.000 0.477 123 T N -0.375 114.169 114.554 -0.017 0.000 2.927 123 T HA 0.451 4.801 4.350 0.000 0.000 0.281 123 T C 0.012 174.734 174.700 0.036 0.000 0.998 123 T CA -0.598 61.450 62.100 -0.086 0.000 1.019 123 T CB 1.726 70.634 68.868 0.067 0.000 1.061 123 T HN 0.443 nan 8.240 nan 0.000 0.518 124 H N -1.203 117.826 119.070 -0.069 0.000 2.984 124 H HA 0.181 4.737 4.556 0.000 0.000 0.298 124 H C -1.677 173.455 175.328 -0.327 0.000 1.378 124 H CA -1.030 54.988 56.048 -0.051 0.000 1.241 124 H CB -0.217 29.596 29.762 0.084 0.000 1.894 124 H HN 0.555 nan 8.280 nan 0.000 0.511 125 Y N 0.686 120.975 120.300 -0.019 0.000 2.903 125 Y HA 0.211 4.761 4.550 0.001 0.000 0.338 125 Y C 1.882 177.799 175.900 0.029 0.000 1.265 125 Y CA 2.867 60.904 58.100 -0.106 0.000 1.532 125 Y CB 0.173 38.683 38.460 0.084 0.000 1.293 125 Y HN 1.060 nan 8.280 nan 0.000 0.609 126 G N 1.182 110.049 108.800 0.113 0.000 2.232 126 G HA2 -0.217 3.744 3.960 0.000 0.000 0.226 126 G HA3 -0.217 3.744 3.960 0.000 0.000 0.226 126 G C -0.002 174.875 174.900 -0.038 0.000 0.996 126 G CA -0.164 44.979 45.100 0.070 0.000 0.626 126 G HN 0.556 nan 8.290 nan 0.000 0.509 127 Q N 0.184 119.883 119.800 -0.168 0.000 2.260 127 Q HA 0.546 4.886 4.340 0.000 0.000 0.242 127 Q C 0.855 176.694 176.000 -0.269 0.000 0.932 127 Q CA -0.745 54.912 55.803 -0.242 0.000 0.891 127 Q CB 1.129 29.633 28.738 -0.389 0.000 1.222 127 Q HN -0.005 nan 8.270 nan 0.000 0.453 128 K N 0.986 121.235 120.400 -0.253 0.000 2.217 128 K HA -0.044 4.276 4.320 0.000 0.000 0.202 128 K C 1.747 178.123 176.600 -0.374 0.000 1.051 128 K CA 0.942 57.042 56.287 -0.313 0.000 0.952 128 K CB -0.281 32.069 32.500 -0.251 0.000 0.736 128 K HN 0.719 nan 8.250 nan 0.000 0.453 129 A N 1.928 124.557 122.820 -0.319 0.000 1.978 129 A HA -0.149 4.171 4.320 0.000 0.000 0.220 129 A C 2.026 179.411 177.584 -0.331 0.000 1.170 129 A CA 1.521 53.369 52.037 -0.315 0.000 0.636 129 A CB -0.695 18.167 19.000 -0.231 0.000 0.810 129 A HN 0.467 nan 8.150 nan 0.000 0.448 130 I N -3.316 117.073 120.570 -0.303 0.000 3.728 130 I HA 0.288 4.458 4.170 0.000 0.000 0.307 130 I C -0.139 175.916 176.117 -0.104 0.000 1.276 130 I CA -0.142 61.080 61.300 -0.131 0.000 1.285 130 I CB -0.070 37.721 38.000 -0.349 0.000 1.038 130 I HN -0.003 nan 8.210 nan 0.000 0.445 131 L N 2.195 123.175 121.223 -0.405 0.000 2.281 131 L HA 0.444 4.784 4.340 0.000 0.000 0.285 131 L C -0.941 175.616 176.870 -0.521 0.000 1.074 131 L CA -0.153 54.449 54.840 -0.396 0.000 0.817 131 L CB 0.524 42.139 42.059 -0.741 0.000 1.168 131 L HN 0.026 nan 8.230 nan 0.000 0.434 132 F N 3.482 123.468 119.950 0.061 0.000 2.579 132 F HA 0.599 5.126 4.527 -0.000 0.000 0.324 132 F C -0.367 175.578 175.800 0.241 0.000 1.058 132 F CA -0.845 57.236 58.000 0.134 0.000 0.944 132 F CB 1.871 40.999 39.000 0.213 0.000 1.245 132 F HN 0.130 nan 8.300 nan 0.000 0.477 133 L N 4.249 125.733 121.223 0.434 0.000 2.376 133 L HA 0.524 4.864 4.340 0.000 0.000 0.275 133 L C -2.547 174.525 176.870 0.338 0.000 0.987 133 L CA -2.524 52.516 54.840 0.333 0.000 0.828 133 L CB 2.115 44.376 42.059 0.336 0.000 1.249 133 L HN 0.209 nan 8.230 nan 0.000 0.409 134 P HA 0.227 nan 4.420 nan 0.000 0.283 134 P C -1.138 176.268 177.300 0.176 0.000 1.412 134 P CA -0.395 62.841 63.100 0.227 0.000 0.912 134 P CB 0.768 32.589 31.700 0.201 0.000 1.132 135 L N 6.169 127.515 121.223 0.204 0.000 2.344 135 L HA 0.570 4.910 4.340 0.000 0.000 0.272 135 L C -1.977 174.953 176.870 0.101 0.000 1.035 135 L CA -2.694 52.236 54.840 0.150 0.000 0.807 135 L CB 0.459 42.631 42.059 0.188 0.000 1.237 135 L HN 0.142 nan 8.230 nan 0.000 0.442 136 P HA 0.310 nan 4.420 nan 0.000 0.274 136 P C -0.420 176.886 177.300 0.010 0.000 1.264 136 P CA -0.170 62.949 63.100 0.033 0.000 0.795 136 P CB 0.541 32.254 31.700 0.021 0.000 1.064 137 V N 0.000 119.911 119.914 -0.004 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 137 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556