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 2p2c_1_I DATA FIRST_RESID 11 DATA SEQUENCE VKPCTPEFYQ THFQLAYRLQ SRPRGLALVL SNVHFTGEKE LEFRSGGDVD DATA SEQUENCE HSTLVTLFKL LGYDVHVLCD QTAQEMQEKL QNFAQLPAHR VTDSCIVALL DATA SEQUENCE SHGVEGAIYG VDGKLLQLQE VFQLFDNANC PSLQNKPKMF FIQACRGDET DATA SEQUENCE DRGVDQQ 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.101 176.094 0.011 0.000 1.182 11 V CA 0.000 62.303 62.300 0.005 0.000 1.235 11 V CB 0.000 31.832 31.823 0.016 0.000 1.184 12 K N 3.835 124.239 120.400 0.007 0.000 2.457 12 K HA 0.223 4.543 4.320 0.000 0.000 0.269 12 K C -1.743 174.866 176.600 0.015 0.000 0.969 12 K CA -0.229 56.060 56.287 0.003 0.000 0.921 12 K CB 0.590 33.087 32.500 -0.005 0.000 0.940 12 K HN 0.498 nan 8.250 nan 0.000 0.517 13 P HA 0.379 nan 4.420 nan 0.000 0.332 13 P C -0.361 176.943 177.300 0.008 0.000 1.256 13 P CA -0.470 62.640 63.100 0.016 0.000 0.819 13 P CB 1.736 33.440 31.700 0.006 0.000 1.377 14 C N -3.610 115.702 119.300 0.020 0.000 5.041 14 C HA 0.111 4.571 4.460 0.000 0.000 0.302 14 C C 0.831 175.866 174.990 0.075 0.000 0.876 14 C CA 1.656 60.679 59.018 0.009 0.000 2.169 14 C CB -0.544 27.209 27.740 0.022 0.000 1.883 14 C HN 0.949 nan 8.230 nan 0.000 0.354 15 T N 1.856 116.485 114.554 0.125 0.000 0.541 15 T HA -0.131 4.219 4.350 0.000 0.000 0.774 15 T C -2.707 172.075 174.700 0.137 0.000 0.992 15 T CA 1.166 63.329 62.100 0.106 0.000 4.077 15 T CB -1.127 67.747 68.868 0.010 0.000 2.303 15 T HN 0.583 nan 8.240 nan 0.000 0.398 16 P HA 0.125 nan 4.420 nan 0.000 0.272 16 P C 0.578 177.937 177.300 0.099 0.000 1.194 16 P CA 1.257 64.366 63.100 0.014 0.000 0.777 16 P CB 0.105 31.687 31.700 -0.195 0.000 0.814 17 E N -0.376 119.896 120.200 0.121 0.000 4.027 17 E HA -0.212 4.138 4.350 0.000 0.000 0.338 17 E C -0.202 176.525 176.600 0.212 0.000 0.738 17 E CA 0.933 57.402 56.400 0.116 0.000 1.334 17 E CB -1.869 27.878 29.700 0.078 0.000 1.687 17 E HN 0.453 nan 8.360 nan 0.000 0.407 18 F N -2.162 117.812 119.950 0.040 0.000 3.086 18 F HA 0.202 4.729 4.527 0.000 0.000 0.411 18 F C 0.550 176.377 175.800 0.045 0.000 1.033 18 F CA 0.268 58.257 58.000 -0.019 0.000 0.911 18 F CB -0.054 38.958 39.000 0.021 0.000 1.496 18 F HN 0.093 nan 8.300 nan 0.000 0.527 19 Y N 0.981 121.323 120.300 0.070 0.000 2.500 19 Y HA 0.251 4.801 4.550 0.000 0.000 0.284 19 Y C 1.799 177.757 175.900 0.096 0.000 1.118 19 Y CA 1.041 59.196 58.100 0.092 0.000 1.241 19 Y CB -0.238 38.259 38.460 0.062 0.000 1.171 19 Y HN -0.060 nan 8.280 nan 0.000 0.540 20 Q N 0.413 120.420 119.800 0.346 0.000 2.541 20 Q HA -0.050 4.290 4.340 0.000 0.000 0.215 20 Q C 1.421 177.563 176.000 0.237 0.000 0.977 20 Q CA 1.511 57.470 55.803 0.260 0.000 0.934 20 Q CB -0.487 28.331 28.738 0.134 0.000 0.988 20 Q HN 0.747 nan 8.270 nan 0.000 0.521 21 T N -5.612 108.975 114.554 0.056 0.000 2.964 21 T HA 0.117 4.467 4.350 0.000 0.000 0.249 21 T C 1.337 175.977 174.700 -0.100 0.000 1.000 21 T CA 0.082 62.117 62.100 -0.107 0.000 0.992 21 T CB -0.095 68.561 68.868 -0.353 0.000 1.087 21 T HN 0.372 nan 8.240 nan 0.000 0.489 22 H N -0.182 118.822 119.070 -0.110 0.000 2.750 22 H HA 0.314 4.870 4.556 0.000 0.000 0.263 22 H C 1.576 176.804 175.328 -0.168 0.000 0.964 22 H CA 0.293 56.240 56.048 -0.167 0.000 1.205 22 H CB 0.274 29.908 29.762 -0.214 0.000 1.454 22 H HN 0.418 nan 8.280 nan 0.000 0.503 23 F N 2.207 121.962 119.950 -0.325 0.000 2.407 23 F HA -0.098 4.429 4.527 0.000 0.000 0.299 23 F C 2.072 177.723 175.800 -0.248 0.000 1.097 23 F CA 0.275 57.990 58.000 -0.476 0.000 1.422 23 F CB -0.271 38.037 39.000 -1.152 0.000 1.067 23 F HN 0.017 nan 8.300 nan 0.000 0.539 24 Q N 2.945 122.103 119.800 -1.070 0.000 2.029 24 Q HA -0.192 4.148 4.340 0.000 0.000 0.209 24 Q C 1.077 176.765 176.000 -0.520 0.000 0.999 24 Q CA 2.122 57.362 55.803 -0.939 0.000 0.857 24 Q CB -1.354 27.089 28.738 -0.491 0.000 0.926 24 Q HN 0.743 nan 8.270 nan 0.000 0.415 25 L N -2.601 118.422 121.223 -0.333 0.000 2.435 25 L HA 0.899 5.239 4.340 0.000 0.000 0.253 25 L C -0.574 176.166 176.870 -0.217 0.000 1.087 25 L CA -0.827 53.866 54.840 -0.244 0.000 0.950 25 L CB 1.213 43.160 42.059 -0.187 0.000 1.304 25 L HN 0.143 nan 8.230 nan 0.000 0.453 26 A N 1.014 123.701 122.820 -0.222 0.000 2.569 26 A HA 0.516 4.836 4.320 0.000 0.000 0.292 26 A C -1.381 176.130 177.584 -0.120 0.000 1.032 26 A CA -0.696 51.232 52.037 -0.181 0.000 0.669 26 A CB 0.379 19.325 19.000 -0.090 0.000 1.290 26 A HN 0.341 nan 8.150 nan 0.000 0.422 27 Y N 1.774 122.071 120.300 -0.005 0.000 2.895 27 Y HA 0.076 4.626 4.550 0.000 0.000 0.334 27 Y C 2.046 177.980 175.900 0.056 0.000 1.261 27 Y CA 1.553 59.669 58.100 0.027 0.000 1.560 27 Y CB 0.478 38.964 38.460 0.043 0.000 1.253 27 Y HN 0.625 nan 8.280 nan 0.000 0.582 28 R N 3.502 124.146 120.500 0.240 0.000 5.015 28 R HA 0.074 4.414 4.340 0.000 0.000 0.181 28 R C -0.617 175.803 176.300 0.200 0.000 2.160 28 R CA -0.178 56.045 56.100 0.204 0.000 1.752 28 R CB -0.745 29.655 30.300 0.167 0.000 1.324 28 R HN 0.484 nan 8.270 nan 0.000 0.820 29 L N 3.031 124.383 121.223 0.215 0.000 2.395 29 L HA 0.035 4.375 4.340 0.000 0.000 0.268 29 L C 0.148 177.123 176.870 0.174 0.000 1.223 29 L CA 0.547 55.489 54.840 0.171 0.000 1.093 29 L CB 0.108 42.272 42.059 0.173 0.000 1.349 29 L HN 0.571 nan 8.230 nan 0.000 0.427 30 Q N 1.045 120.926 119.800 0.135 0.000 1.989 30 Q HA 0.250 4.590 4.340 0.000 0.000 0.215 30 Q C -0.184 175.839 176.000 0.039 0.000 0.809 30 Q CA -0.206 55.660 55.803 0.104 0.000 1.024 30 Q CB -0.107 28.719 28.738 0.147 0.000 1.236 30 Q HN 0.498 nan 8.270 nan 0.000 0.429 31 S N 0.942 116.652 115.700 0.017 0.000 2.617 31 S HA 0.564 5.034 4.470 0.000 0.000 0.269 31 S C -0.124 174.449 174.600 -0.045 0.000 1.292 31 S CA -0.704 57.490 58.200 -0.009 0.000 1.010 31 S CB 1.254 64.448 63.200 -0.009 0.000 0.944 31 S HN 0.393 nan 8.310 nan 0.000 0.536 32 R N 1.518 121.995 120.500 -0.039 0.000 2.435 32 R HA 0.441 4.781 4.340 0.000 0.000 0.308 32 R C -2.640 173.636 176.300 -0.039 0.000 0.975 32 R CA -1.487 54.584 56.100 -0.048 0.000 0.867 32 R CB 1.197 31.479 30.300 -0.031 0.000 1.171 32 R HN 0.561 nan 8.270 nan 0.000 0.470 33 P HA 0.148 nan 4.420 nan 0.000 0.272 33 P C 0.188 177.382 177.300 -0.177 0.000 1.254 33 P CA -0.501 62.541 63.100 -0.096 0.000 0.795 33 P CB 0.786 32.449 31.700 -0.062 0.000 1.022 34 R N -0.379 119.902 120.500 -0.364 0.000 2.313 34 R HA 0.354 4.695 4.340 0.000 0.000 0.199 34 R C 0.622 176.583 176.300 -0.565 0.000 0.958 34 R CA 0.506 56.312 56.100 -0.491 0.000 1.047 34 R CB -0.301 29.594 30.300 -0.676 0.000 0.955 34 R HN 0.783 nan 8.270 nan 0.000 0.481 35 G N -0.684 107.881 108.800 -0.392 0.000 2.351 35 G HA2 -0.028 3.932 3.960 0.000 0.000 0.353 35 G HA3 -0.028 3.932 3.960 0.000 0.000 0.353 35 G C -1.488 173.489 174.900 0.128 0.000 1.358 35 G CA -1.109 43.949 45.100 -0.070 0.000 0.995 35 G HN -0.017 nan 8.290 nan 0.000 0.611 36 L N 0.357 121.733 121.223 0.254 0.000 2.325 36 L HA 0.732 5.072 4.340 0.000 0.000 0.279 36 L C 0.769 177.903 176.870 0.440 0.000 1.054 36 L CA -0.648 54.370 54.840 0.297 0.000 0.804 36 L CB 1.603 43.697 42.059 0.058 0.000 1.200 36 L HN 1.056 nan 8.230 nan 0.000 0.436 37 A N 3.489 126.485 122.820 0.294 0.000 2.355 37 A HA 0.743 5.063 4.320 0.000 0.000 0.317 37 A C -1.331 176.117 177.584 -0.226 0.000 1.094 37 A CA -0.459 51.538 52.037 -0.066 0.000 0.764 37 A CB 1.714 20.527 19.000 -0.311 0.000 1.230 37 A HN 0.508 nan 8.150 nan 0.000 0.448 38 L N 2.986 123.880 121.223 -0.549 0.000 2.356 38 L HA 0.686 5.026 4.340 0.000 0.000 0.277 38 L C -0.928 175.741 176.870 -0.335 0.000 0.996 38 L CA -0.185 54.258 54.840 -0.662 0.000 0.822 38 L CB 2.020 43.269 42.059 -1.352 0.000 1.256 38 L HN 0.353 nan 8.230 nan 0.000 0.413 39 V N 6.621 126.460 119.914 -0.124 0.000 2.435 39 V HA 0.254 4.374 4.120 0.000 0.000 0.263 39 V C 0.285 176.445 176.094 0.110 0.000 1.087 39 V CA -0.468 61.849 62.300 0.029 0.000 1.253 39 V CB 0.484 32.363 31.823 0.093 0.000 1.462 39 V HN 0.706 nan 8.190 nan 0.000 0.547 40 L N 3.463 124.689 121.223 0.004 0.000 2.477 40 L HA 0.361 4.701 4.340 0.000 0.000 0.272 40 L C 0.338 177.210 176.870 0.003 0.000 1.157 40 L CA 0.611 55.449 54.840 -0.003 0.000 0.889 40 L CB 0.765 42.808 42.059 -0.026 0.000 1.158 40 L HN 0.661 nan 8.230 nan 0.000 0.473 41 S N 2.910 118.570 115.700 -0.067 0.000 2.736 41 S HA 0.487 4.957 4.470 0.000 0.000 0.285 41 S C -0.870 173.629 174.600 -0.169 0.000 1.163 41 S CA -1.122 57.020 58.200 -0.097 0.000 1.025 41 S CB 1.292 64.437 63.200 -0.092 0.000 1.030 41 S HN 0.608 nan 8.310 nan 0.000 0.486 42 N N 1.736 120.358 118.700 -0.130 0.000 2.455 42 N HA 0.494 5.234 4.740 0.000 0.000 0.280 42 N C 0.988 176.320 175.510 -0.296 0.000 1.055 42 N CA -0.612 52.287 53.050 -0.252 0.000 0.961 42 N CB 1.694 40.004 38.487 -0.295 0.000 1.121 42 N HN 0.712 nan 8.380 nan 0.000 0.476 43 V N -0.879 118.783 119.914 -0.421 0.000 3.480 43 V HA 0.359 4.479 4.120 0.000 0.000 0.263 43 V C -0.258 175.534 176.094 -0.503 0.000 1.442 43 V CA 0.276 62.290 62.300 -0.476 0.000 1.053 43 V CB -0.472 30.978 31.823 -0.622 0.000 0.846 43 V HN 0.485 nan 8.190 nan 0.000 0.440 44 H N 0.623 119.571 119.070 -0.203 0.000 2.587 44 H HA 0.730 5.286 4.556 0.000 0.000 0.325 44 H C -1.513 173.694 175.328 -0.200 0.000 1.012 44 H CA -0.474 55.593 56.048 0.031 0.000 1.213 44 H CB 1.241 31.049 29.762 0.076 0.000 1.431 44 H HN 0.270 nan 8.280 nan 0.000 0.492 45 F N 1.239 121.305 119.950 0.194 0.000 2.436 45 F HA 0.390 4.917 4.527 0.000 0.000 0.340 45 F C 1.022 176.866 175.800 0.073 0.000 1.113 45 F CA -0.650 57.413 58.000 0.104 0.000 1.022 45 F CB 1.895 40.924 39.000 0.048 0.000 1.128 45 F HN 0.453 nan 8.300 nan 0.000 0.466 46 T N 0.949 115.617 114.554 0.190 0.000 2.849 46 T HA 0.738 5.088 4.350 0.000 0.000 0.272 46 T C 0.820 175.577 174.700 0.095 0.000 1.046 46 T CA 0.290 62.459 62.100 0.113 0.000 0.983 46 T CB 0.636 69.544 68.868 0.067 0.000 1.721 46 T HN 1.128 nan 8.240 nan 0.000 0.594 47 G N 0.866 109.702 108.800 0.060 0.000 2.566 47 G HA2 -0.231 3.729 3.960 0.000 0.000 0.280 47 G HA3 -0.231 3.729 3.960 0.000 0.000 0.280 47 G C -0.114 174.803 174.900 0.028 0.000 1.225 47 G CA 0.460 45.587 45.100 0.045 0.000 0.966 47 G HN 0.919 nan 8.290 nan 0.000 0.560 48 E N 2.187 122.398 120.200 0.018 0.000 2.860 48 E HA 0.141 4.491 4.350 0.000 0.000 0.318 48 E C 0.992 177.573 176.600 -0.032 0.000 1.481 48 E CA 0.522 56.919 56.400 -0.005 0.000 1.613 48 E CB -0.426 29.270 29.700 -0.006 0.000 1.279 48 E HN 0.655 nan 8.360 nan 0.000 0.489 49 K N 1.058 121.450 120.400 -0.013 0.000 3.441 49 K HA -0.163 4.157 4.320 0.000 0.000 0.239 49 K C -0.219 176.332 176.600 -0.082 0.000 0.602 49 K CA 0.669 56.941 56.287 -0.025 0.000 0.943 49 K CB -0.394 32.116 32.500 0.017 0.000 0.899 49 K HN 0.271 nan 8.250 nan 0.000 0.345 50 E N 1.409 121.527 120.200 -0.137 0.000 2.422 50 E HA 0.144 4.494 4.350 0.000 0.000 0.267 50 E C -0.203 176.237 176.600 -0.268 0.000 1.466 50 E CA -0.067 56.236 56.400 -0.161 0.000 1.767 50 E CB 0.033 29.649 29.700 -0.139 0.000 1.471 50 E HN 0.503 nan 8.360 nan 0.000 0.446 51 L N -0.238 120.816 121.223 -0.281 0.000 2.459 51 L HA 0.404 4.745 4.340 0.000 0.000 0.238 51 L C -0.463 176.254 176.870 -0.254 0.000 1.152 51 L CA -0.722 53.859 54.840 -0.431 0.000 1.091 51 L CB 1.758 43.356 42.059 -0.767 0.000 1.596 51 L HN 0.126 nan 8.230 nan 0.000 0.422 52 E N -1.095 118.946 120.200 -0.265 0.000 2.296 52 E HA 0.282 4.632 4.350 0.000 0.000 0.224 52 E C -1.611 175.146 176.600 0.262 0.000 0.949 52 E CA -0.697 55.715 56.400 0.021 0.000 0.879 52 E CB 1.539 31.259 29.700 0.033 0.000 1.922 52 E HN 0.140 nan 8.360 nan 0.000 0.437 53 F N 1.570 121.594 119.950 0.123 0.000 2.411 53 F HA 0.368 4.895 4.527 0.000 0.000 0.350 53 F C 0.669 176.560 175.800 0.151 0.000 1.114 53 F CA -0.968 57.120 58.000 0.146 0.000 1.135 53 F CB 1.088 40.134 39.000 0.078 0.000 1.120 53 F HN 0.319 nan 8.300 nan 0.000 0.495 54 R N 4.479 124.827 120.500 -0.253 0.000 4.792 54 R HA 0.069 4.409 4.340 0.000 0.000 0.205 54 R C 0.166 176.157 176.300 -0.514 0.000 1.875 54 R CA 0.029 55.938 56.100 -0.319 0.000 1.588 54 R CB -0.644 29.493 30.300 -0.271 0.000 1.401 54 R HN 0.820 nan 8.270 nan 0.000 0.834 55 S N -0.968 114.486 115.700 -0.409 0.000 2.553 55 S HA -0.039 4.431 4.470 0.000 0.000 0.293 55 S C 1.297 175.795 174.600 -0.170 0.000 1.296 55 S CA 0.423 58.477 58.200 -0.243 0.000 1.046 55 S CB 0.835 64.070 63.200 0.059 0.000 0.810 55 S HN 0.672 nan 8.310 nan 0.000 0.505 56 G N 2.351 111.086 108.800 -0.108 0.000 2.196 56 G HA2 -0.250 3.710 3.960 0.000 0.000 0.268 56 G HA3 -0.250 3.710 3.960 0.000 0.000 0.268 56 G C 0.981 175.821 174.900 -0.100 0.000 0.975 56 G CA 0.519 45.579 45.100 -0.068 0.000 0.648 56 G HN 1.685 nan 8.290 nan 0.000 0.538 57 G N -0.147 108.542 108.800 -0.185 0.000 2.509 57 G HA2 0.106 4.066 3.960 0.000 0.000 0.218 57 G HA3 0.106 4.066 3.960 0.000 0.000 0.218 57 G C 1.097 175.939 174.900 -0.096 0.000 1.124 57 G CA 1.553 46.551 45.100 -0.170 0.000 0.776 57 G HN 0.546 nan 8.290 nan 0.000 0.547 58 D N -0.267 120.086 120.400 -0.079 0.000 2.194 58 D HA 0.006 4.646 4.640 0.000 0.000 0.204 58 D C 2.586 178.911 176.300 0.041 0.000 0.964 58 D CA 0.213 54.216 54.000 0.005 0.000 0.846 58 D CB 0.168 40.976 40.800 0.014 0.000 0.962 58 D HN 0.195 nan 8.370 nan 0.000 0.490 59 V N 1.139 121.054 119.914 0.002 0.000 2.323 59 V HA -0.197 3.923 4.120 0.000 0.000 0.244 59 V C 1.661 177.743 176.094 -0.020 0.000 1.041 59 V CA 1.622 63.917 62.300 -0.008 0.000 1.025 59 V CB -0.405 31.407 31.823 -0.018 0.000 0.656 59 V HN 0.104 nan 8.190 nan 0.000 0.451 60 D N -0.591 119.798 120.400 -0.020 0.000 2.106 60 D HA -0.229 4.411 4.640 0.000 0.000 0.191 60 D C 2.075 178.367 176.300 -0.013 0.000 0.997 60 D CA 2.025 56.008 54.000 -0.029 0.000 0.834 60 D CB -0.464 40.322 40.800 -0.022 0.000 0.956 60 D HN 0.600 nan 8.370 nan 0.000 0.448 61 H N 0.408 119.439 119.070 -0.066 0.000 2.319 61 H HA -0.075 4.481 4.556 0.000 0.000 0.297 61 H C 2.019 177.316 175.328 -0.051 0.000 1.097 61 H CA 2.214 58.232 56.048 -0.050 0.000 1.285 61 H CB -0.181 29.555 29.762 -0.043 0.000 1.368 61 H HN -0.057 nan 8.280 nan 0.000 0.495 62 S N -0.938 114.702 115.700 -0.100 0.000 2.345 62 S HA -0.149 4.321 4.470 0.000 0.000 0.220 62 S C 2.173 176.670 174.600 -0.172 0.000 1.031 62 S CA 1.463 59.571 58.200 -0.153 0.000 0.996 62 S CB -0.400 62.767 63.200 -0.055 0.000 0.882 62 S HN 0.610 nan 8.310 nan 0.000 0.445 63 T N 2.967 117.435 114.554 -0.143 0.000 2.699 63 T HA -0.088 4.262 4.350 0.000 0.000 0.268 63 T C 1.708 176.239 174.700 -0.282 0.000 1.036 63 T CA 1.150 63.145 62.100 -0.174 0.000 1.147 63 T CB -0.442 68.340 68.868 -0.145 0.000 0.862 63 T HN 0.227 nan 8.240 nan 0.000 0.446 64 L N 0.347 121.377 121.223 -0.322 0.000 2.044 64 L HA -0.049 4.291 4.340 0.000 0.000 0.205 64 L C 2.710 179.314 176.870 -0.444 0.000 1.075 64 L CA 0.776 55.295 54.840 -0.535 0.000 0.747 64 L CB -0.581 41.278 42.059 -0.335 0.000 0.903 64 L HN 0.138 nan 8.230 nan 0.000 0.435 65 V N -0.309 119.450 119.914 -0.258 0.000 2.282 65 V HA -0.343 3.777 4.120 0.000 0.000 0.249 65 V C 2.550 178.582 176.094 -0.103 0.000 1.057 65 V CA 2.494 64.709 62.300 -0.143 0.000 1.032 65 V CB -0.952 30.722 31.823 -0.248 0.000 0.645 65 V HN 0.495 nan 8.190 nan 0.000 0.447 66 T N 0.457 114.921 114.554 -0.150 0.000 2.643 66 T HA -0.207 4.143 4.350 0.000 0.000 0.264 66 T C 1.909 176.534 174.700 -0.125 0.000 1.045 66 T CA 1.935 63.970 62.100 -0.108 0.000 1.155 66 T CB -0.463 68.339 68.868 -0.109 0.000 0.863 66 T HN 0.308 nan 8.240 nan 0.000 0.420 67 L N 0.868 121.942 121.223 -0.248 0.000 1.997 67 L HA -0.118 4.222 4.340 0.000 0.000 0.216 67 L C 1.976 178.708 176.870 -0.230 0.000 1.074 67 L CA 1.947 56.599 54.840 -0.313 0.000 0.763 67 L CB -1.129 40.599 42.059 -0.551 0.000 0.890 67 L HN 0.182 nan 8.230 nan 0.000 0.434 68 F N 0.013 119.873 119.950 -0.149 0.000 2.333 68 F HA -0.123 4.404 4.527 0.000 0.000 0.300 68 F C 2.531 178.347 175.800 0.027 0.000 1.083 68 F CA 1.376 59.285 58.000 -0.151 0.000 1.395 68 F CB -0.850 38.011 39.000 -0.232 0.000 1.056 68 F HN 0.206 nan 8.300 nan 0.000 0.529 69 K N 0.495 120.996 120.400 0.168 0.000 2.116 69 K HA -0.024 4.296 4.320 0.000 0.000 0.203 69 K C 1.803 178.475 176.600 0.121 0.000 1.052 69 K CA 0.769 57.142 56.287 0.145 0.000 0.952 69 K CB -0.087 32.458 32.500 0.074 0.000 0.729 69 K HN 0.259 nan 8.250 nan 0.000 0.446 70 L N 0.863 122.132 121.223 0.076 0.000 2.492 70 L HA -0.007 4.333 4.340 0.000 0.000 0.223 70 L C 1.711 178.643 176.870 0.103 0.000 1.132 70 L CA 0.244 55.121 54.840 0.061 0.000 0.850 70 L CB -0.034 42.035 42.059 0.017 0.000 0.966 70 L HN 0.140 nan 8.230 nan 0.000 0.454 71 L N 0.059 121.388 121.223 0.177 0.000 2.591 71 L HA 0.180 4.520 4.340 0.000 0.000 0.228 71 L C 1.078 178.140 176.870 0.320 0.000 1.133 71 L CA 0.375 55.373 54.840 0.264 0.000 0.880 71 L CB -0.077 42.175 42.059 0.322 0.000 1.033 71 L HN 0.425 nan 8.230 nan 0.000 0.450 72 G N -0.672 108.277 108.800 0.247 0.000 2.255 72 G HA2 -0.284 3.676 3.960 0.000 0.000 0.239 72 G HA3 -0.284 3.676 3.960 0.000 0.000 0.239 72 G C -0.575 174.330 174.900 0.010 0.000 1.083 72 G CA -0.624 44.538 45.100 0.103 0.000 0.826 72 G HN 0.166 nan 8.290 nan 0.000 0.493 73 Y N 0.057 120.409 120.300 0.087 0.000 2.350 73 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 73 Y C 0.330 176.290 175.900 0.100 0.000 0.961 73 Y CA -1.596 56.556 58.100 0.087 0.000 1.100 73 Y CB 1.660 40.167 38.460 0.080 0.000 1.179 73 Y HN 0.198 nan 8.280 nan 0.000 0.454 74 D N 3.942 124.463 120.400 0.202 0.000 2.429 74 D HA 0.027 4.667 4.640 0.000 0.000 0.253 74 D C -0.539 175.957 176.300 0.328 0.000 1.294 74 D CA 0.353 54.479 54.000 0.211 0.000 1.063 74 D CB 0.292 41.195 40.800 0.172 0.000 1.096 74 D HN 0.387 nan 8.370 nan 0.000 0.516 75 V N 4.777 124.867 119.914 0.294 0.000 2.509 75 V HA 0.331 4.451 4.120 0.000 0.000 0.284 75 V C -0.380 175.939 176.094 0.376 0.000 1.047 75 V CA -0.327 62.150 62.300 0.294 0.000 0.952 75 V CB 1.252 33.187 31.823 0.187 0.000 0.988 75 V HN 0.520 nan 8.190 nan 0.000 0.469 76 H N 4.020 123.138 119.070 0.079 0.000 2.850 76 H HA 0.870 5.426 4.556 0.000 0.000 0.297 76 H C -0.614 174.721 175.328 0.011 0.000 1.508 76 H CA -0.471 55.613 56.048 0.060 0.000 1.513 76 H CB 2.136 31.956 29.762 0.096 0.000 1.803 76 H HN 0.796 nan 8.280 nan 0.000 0.830 77 V N -0.924 119.090 119.914 0.167 0.000 3.167 77 V HA 0.509 4.629 4.120 0.000 0.000 0.293 77 V C -1.432 174.718 176.094 0.094 0.000 1.379 77 V CA -1.006 61.377 62.300 0.139 0.000 1.019 77 V CB 2.098 34.040 31.823 0.197 0.000 1.115 77 V HN 0.505 nan 8.190 nan 0.000 0.442 78 L N 1.270 122.532 121.223 0.065 0.000 2.505 78 L HA 0.829 5.169 4.340 0.000 0.000 0.259 78 L C -1.127 175.709 176.870 -0.057 0.000 0.952 78 L CA -0.208 54.638 54.840 0.010 0.000 0.840 78 L CB 2.446 44.507 42.059 0.003 0.000 1.358 78 L HN 0.908 nan 8.230 nan 0.000 0.409 79 C N -0.160 119.094 119.300 -0.077 0.000 2.802 79 C HA 0.390 4.850 4.460 0.000 0.000 0.307 79 C C -0.783 174.150 174.990 -0.096 0.000 1.222 79 C CA -0.888 58.048 59.018 -0.137 0.000 1.580 79 C CB 1.996 29.643 27.740 -0.155 0.000 2.119 79 C HN 0.931 nan 8.230 nan 0.000 0.479 80 D N 2.585 122.909 120.400 -0.127 0.000 2.980 80 D HA -0.138 4.502 4.640 0.000 0.000 0.218 80 D C -0.096 176.144 176.300 -0.100 0.000 1.225 80 D CA 1.158 55.077 54.000 -0.136 0.000 0.804 80 D CB -0.159 40.615 40.800 -0.044 0.000 0.906 80 D HN 0.534 nan 8.370 nan 0.000 0.396 81 Q N 0.081 119.824 119.800 -0.095 0.000 2.297 81 Q HA 0.523 4.863 4.340 0.000 0.000 0.269 81 Q C 0.789 176.775 176.000 -0.025 0.000 1.051 81 Q CA -0.560 55.217 55.803 -0.043 0.000 0.869 81 Q CB 1.753 30.479 28.738 -0.019 0.000 1.346 81 Q HN 0.421 nan 8.270 nan 0.000 0.457 82 T N -2.977 111.581 114.554 0.007 0.000 2.928 82 T HA 0.540 4.890 4.350 0.000 0.000 0.284 82 T C 1.212 175.944 174.700 0.053 0.000 1.008 82 T CA -0.089 62.034 62.100 0.038 0.000 1.057 82 T CB 1.314 70.204 68.868 0.038 0.000 1.018 82 T HN 0.569 nan 8.240 nan 0.000 0.493 83 A N 1.056 123.924 122.820 0.080 0.000 1.881 83 A HA -0.247 4.073 4.320 0.000 0.000 0.219 83 A C 2.367 179.981 177.584 0.050 0.000 1.215 83 A CA 2.377 54.457 52.037 0.073 0.000 0.648 83 A CB -1.439 17.611 19.000 0.083 0.000 0.832 83 A HN 0.994 nan 8.150 nan 0.000 0.455 84 Q N -0.742 119.085 119.800 0.046 0.000 2.096 84 Q HA -0.246 4.095 4.340 0.000 0.000 0.204 84 Q C 2.035 178.056 176.000 0.035 0.000 0.982 84 Q CA 1.922 57.747 55.803 0.037 0.000 0.850 84 Q CB -0.185 28.573 28.738 0.033 0.000 0.901 84 Q HN 0.813 nan 8.270 nan 0.000 0.422 85 E N -0.160 120.061 120.200 0.034 0.000 2.118 85 E HA -0.213 4.137 4.350 0.000 0.000 0.195 85 E C 2.098 178.721 176.600 0.037 0.000 0.992 85 E CA 1.397 57.816 56.400 0.031 0.000 0.804 85 E CB -0.087 29.628 29.700 0.024 0.000 0.741 85 E HN 0.470 nan 8.360 nan 0.000 0.458 86 M N 0.371 119.994 119.600 0.038 0.000 2.067 86 M HA -0.221 4.259 4.480 0.000 0.000 0.260 86 M C 2.619 178.952 176.300 0.055 0.000 1.069 86 M CA 1.534 56.860 55.300 0.044 0.000 1.117 86 M CB -0.439 32.185 32.600 0.040 0.000 1.334 86 M HN 0.084 nan 8.290 nan 0.000 0.407 87 Q N 0.623 120.452 119.800 0.047 0.000 2.181 87 Q HA -0.240 4.100 4.340 0.000 0.000 0.205 87 Q C 1.786 177.815 176.000 0.049 0.000 0.980 87 Q CA 1.741 57.573 55.803 0.048 0.000 0.862 87 Q CB -0.001 28.758 28.738 0.034 0.000 0.905 87 Q HN 0.552 nan 8.270 nan 0.000 0.429 88 E N 0.091 120.318 120.200 0.044 0.000 2.028 88 E HA -0.151 4.199 4.350 0.000 0.000 0.190 88 E C 1.732 178.365 176.600 0.055 0.000 0.984 88 E CA 1.032 57.457 56.400 0.041 0.000 0.800 88 E CB 0.196 29.917 29.700 0.036 0.000 0.758 88 E HN 0.246 nan 8.360 nan 0.000 0.448 89 K N 0.071 120.511 120.400 0.066 0.000 2.296 89 K HA -0.002 4.318 4.320 0.000 0.000 0.200 89 K C 2.123 178.803 176.600 0.134 0.000 1.048 89 K CA 0.291 56.632 56.287 0.091 0.000 0.966 89 K CB 0.144 32.691 32.500 0.078 0.000 0.754 89 K HN 0.165 nan 8.250 nan 0.000 0.466 90 L N 0.971 122.270 121.223 0.127 0.000 2.072 90 L HA -0.187 4.153 4.340 0.000 0.000 0.205 90 L C 2.778 179.736 176.870 0.146 0.000 1.079 90 L CA 1.224 56.181 54.840 0.196 0.000 0.752 90 L CB -0.223 41.956 42.059 0.200 0.000 0.906 90 L HN 0.269 nan 8.230 nan 0.000 0.436 91 Q N -0.020 119.815 119.800 0.058 0.000 2.124 91 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 91 Q C 1.868 177.857 176.000 -0.019 0.000 0.977 91 Q CA 1.572 57.357 55.803 -0.030 0.000 0.850 91 Q CB 0.098 28.828 28.738 -0.012 0.000 0.901 91 Q HN 0.501 nan 8.270 nan 0.000 0.429 92 N N 0.069 118.801 118.700 0.054 0.000 2.106 92 N HA -0.155 4.585 4.740 0.000 0.000 0.188 92 N C 1.539 177.106 175.510 0.094 0.000 1.029 92 N CA 1.170 54.258 53.050 0.065 0.000 0.848 92 N CB -0.555 37.987 38.487 0.093 0.000 1.007 92 N HN 0.266 nan 8.380 nan 0.000 0.423 93 F N 2.048 122.018 119.950 0.033 0.000 2.161 93 F HA -0.147 4.380 4.527 0.000 0.000 0.300 93 F C 2.221 178.095 175.800 0.123 0.000 1.089 93 F CA 1.319 59.364 58.000 0.074 0.000 1.282 93 F CB -0.334 38.733 39.000 0.112 0.000 1.010 93 F HN 0.031 nan 8.300 nan 0.000 0.485 94 A N -0.337 122.433 122.820 -0.083 0.000 1.930 94 A HA -0.160 4.160 4.320 0.000 0.000 0.217 94 A C 2.106 179.585 177.584 -0.175 0.000 1.175 94 A CA 1.478 53.252 52.037 -0.439 0.000 0.627 94 A CB -0.513 17.930 19.000 -0.928 0.000 0.815 94 A HN 0.481 nan 8.150 nan 0.000 0.443 95 Q N -0.238 119.500 119.800 -0.103 0.000 2.163 95 Q HA 0.133 4.473 4.340 0.000 0.000 0.198 95 Q C 0.521 176.497 176.000 -0.039 0.000 0.954 95 Q CA 0.065 55.838 55.803 -0.050 0.000 0.851 95 Q CB -0.604 28.107 28.738 -0.046 0.000 0.928 95 Q HN 0.651 nan 8.270 nan 0.000 0.459 96 L N 4.769 125.928 121.223 -0.107 0.000 2.987 96 L HA -0.163 4.177 4.340 0.000 0.000 0.308 96 L C -1.002 175.738 176.870 -0.217 0.000 1.140 96 L CA -0.467 54.256 54.840 -0.195 0.000 0.889 96 L CB -0.345 41.501 42.059 -0.355 0.000 1.285 96 L HN 0.111 nan 8.230 nan 0.000 0.500 97 P HA -0.261 nan 4.420 nan 0.000 0.221 97 P C 1.243 178.479 177.300 -0.107 0.000 1.141 97 P CA 1.682 64.733 63.100 -0.082 0.000 0.794 97 P CB 0.218 31.887 31.700 -0.052 0.000 0.764 98 A N 0.517 123.218 122.820 -0.197 0.000 1.908 98 A HA -0.234 4.086 4.320 0.000 0.000 0.218 98 A C 2.137 179.634 177.584 -0.144 0.000 1.181 98 A CA 1.451 53.379 52.037 -0.183 0.000 0.627 98 A CB -1.808 17.056 19.000 -0.227 0.000 0.818 98 A HN 0.205 nan 8.150 nan 0.000 0.445 99 H N 0.117 119.129 119.070 -0.095 0.000 2.472 99 H HA -0.163 4.393 4.556 0.000 0.000 0.296 99 H C 2.123 177.425 175.328 -0.043 0.000 1.120 99 H CA 1.731 57.729 56.048 -0.083 0.000 1.250 99 H CB -0.278 29.419 29.762 -0.107 0.000 1.366 99 H HN 0.583 nan 8.280 nan 0.000 0.524 100 R N -0.208 120.331 120.500 0.066 0.000 2.120 100 R HA -0.066 4.274 4.340 0.000 0.000 0.234 100 R C 2.384 178.703 176.300 0.031 0.000 1.123 100 R CA 1.273 57.398 56.100 0.041 0.000 0.975 100 R CB -0.237 30.074 30.300 0.018 0.000 0.866 100 R HN 0.168 nan 8.270 nan 0.000 0.446 101 V N 1.356 121.280 119.914 0.018 0.000 3.174 101 V HA -0.022 4.098 4.120 0.000 0.000 0.254 101 V C 0.907 177.011 176.094 0.016 0.000 1.120 101 V CA 0.943 63.250 62.300 0.013 0.000 1.114 101 V CB 0.138 31.961 31.823 -0.001 0.000 0.756 101 V HN 0.416 nan 8.190 nan 0.000 0.467 102 T N -2.241 112.327 114.554 0.023 0.000 2.788 102 T HA 0.184 4.534 4.350 0.000 0.000 0.287 102 T C 0.440 175.158 174.700 0.029 0.000 1.007 102 T CA 0.031 62.142 62.100 0.017 0.000 1.005 102 T CB 1.017 69.904 68.868 0.032 0.000 1.012 102 T HN 0.311 nan 8.240 nan 0.000 0.530 103 D N -0.129 120.279 120.400 0.014 0.000 2.398 103 D HA 0.212 4.852 4.640 0.000 0.000 0.210 103 D C 0.611 176.919 176.300 0.013 0.000 1.094 103 D CA 0.199 54.217 54.000 0.030 0.000 0.839 103 D CB 0.495 41.325 40.800 0.050 0.000 0.963 103 D HN 0.732 nan 8.370 nan 0.000 0.506 104 S N -1.176 114.536 115.700 0.020 0.000 2.661 104 S HA 0.527 4.998 4.470 0.000 0.000 0.268 104 S C -1.328 173.331 174.600 0.098 0.000 1.162 104 S CA -0.939 57.277 58.200 0.028 0.000 0.817 104 S CB 2.392 65.634 63.200 0.070 0.000 1.141 104 S HN 0.068 nan 8.310 nan 0.000 0.477 105 C N 1.160 120.499 119.300 0.065 0.000 2.782 105 C HA 0.803 5.263 4.460 0.000 0.000 0.328 105 C C -1.507 173.422 174.990 -0.102 0.000 1.145 105 C CA -0.512 58.535 59.018 0.048 0.000 1.358 105 C CB -0.137 27.558 27.740 -0.074 0.000 1.841 105 C HN 0.879 nan 8.230 nan 0.000 0.477 106 I N 4.723 125.203 120.570 -0.151 0.000 2.646 106 I HA 0.730 4.900 4.170 0.000 0.000 0.299 106 I C -0.853 174.968 176.117 -0.493 0.000 1.036 106 I CA -0.707 60.336 61.300 -0.429 0.000 1.074 106 I CB 2.224 39.740 38.000 -0.807 0.000 1.258 106 I HN 0.379 nan 8.210 nan 0.000 0.430 107 V N 4.286 123.862 119.914 -0.564 0.000 2.697 107 V HA 0.564 4.684 4.120 0.000 0.000 0.300 107 V C -0.549 175.413 176.094 -0.220 0.000 1.115 107 V CA -0.496 61.501 62.300 -0.505 0.000 0.912 107 V CB 1.841 33.244 31.823 -0.701 0.000 1.024 107 V HN 0.816 nan 8.190 nan 0.000 0.431 108 A N 6.355 129.093 122.820 -0.137 0.000 2.287 108 A HA 0.912 5.232 4.320 0.000 0.000 0.317 108 A C -0.963 176.657 177.584 0.060 0.000 1.220 108 A CA -0.436 51.653 52.037 0.087 0.000 0.835 108 A CB 0.795 19.894 19.000 0.164 0.000 1.180 108 A HN 0.791 nan 8.150 nan 0.000 0.500 109 L N 3.463 124.745 121.223 0.099 0.000 2.298 109 L HA 0.487 4.827 4.340 0.000 0.000 0.284 109 L C -1.382 175.534 176.870 0.077 0.000 1.013 109 L CA -0.570 54.310 54.840 0.065 0.000 0.824 109 L CB 1.287 43.377 42.059 0.052 0.000 1.221 109 L HN 0.547 nan 8.230 nan 0.000 0.418 110 L N 3.403 124.661 121.223 0.059 0.000 2.349 110 L HA 0.779 5.119 4.340 0.000 0.000 0.278 110 L C -0.004 176.884 176.870 0.029 0.000 0.996 110 L CA 0.131 54.997 54.840 0.043 0.000 0.825 110 L CB 1.734 43.816 42.059 0.038 0.000 1.243 110 L HN 0.617 nan 8.230 nan 0.000 0.412 111 S N 0.127 115.851 115.700 0.040 0.000 2.655 111 S HA 0.467 4.937 4.470 0.000 0.000 0.273 111 S C -1.379 173.269 174.600 0.080 0.000 1.177 111 S CA -0.690 57.580 58.200 0.116 0.000 0.918 111 S CB 0.642 63.972 63.200 0.217 0.000 1.217 111 S HN 0.622 nan 8.310 nan 0.000 0.492 112 H N -0.115 119.107 119.070 0.253 0.000 2.509 112 H HA 0.693 5.249 4.556 0.000 0.000 0.359 112 H C 0.605 176.062 175.328 0.214 0.000 1.253 112 H CA 0.860 56.982 56.048 0.123 0.000 1.373 112 H CB 1.140 30.820 29.762 -0.138 0.000 1.555 112 H HN 0.966 nan 8.280 nan 0.000 0.586 113 G N -0.707 108.299 108.800 0.343 0.000 2.427 113 G HA2 0.444 4.404 3.960 0.000 0.000 0.306 113 G HA3 0.444 4.404 3.960 0.000 0.000 0.306 113 G C -1.179 173.730 174.900 0.016 0.000 1.280 113 G CA 0.026 45.176 45.100 0.083 0.000 0.837 113 G HN 0.657 nan 8.290 nan 0.000 0.482 114 V N -3.929 115.917 119.914 -0.113 0.000 3.202 114 V HA 0.799 4.919 4.120 0.000 0.000 0.306 114 V C -0.423 175.633 176.094 -0.063 0.000 1.283 114 V CA -1.144 61.113 62.300 -0.070 0.000 1.065 114 V CB 1.706 33.460 31.823 -0.116 0.000 1.079 114 V HN 0.759 nan 8.190 nan 0.000 0.448 115 E N 0.810 120.988 120.200 -0.036 0.000 2.694 115 E HA 0.263 4.613 4.350 0.000 0.000 0.250 115 E C 1.304 177.880 176.600 -0.040 0.000 0.963 115 E CA 1.952 58.336 56.400 -0.026 0.000 0.949 115 E CB 0.374 30.065 29.700 -0.015 0.000 0.911 115 E HN 1.690 nan 8.360 nan 0.000 0.500 116 G N 2.468 111.250 108.800 -0.030 0.000 2.267 116 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 116 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 116 G C 0.275 175.135 174.900 -0.067 0.000 0.998 116 G CA 0.502 45.582 45.100 -0.033 0.000 0.620 116 G HN 0.947 nan 8.290 nan 0.000 0.529 117 A N -0.656 122.106 122.820 -0.097 0.000 2.594 117 A HA 0.882 5.202 4.320 0.000 0.000 0.291 117 A C -0.495 176.998 177.584 -0.151 0.000 1.105 117 A CA -0.246 51.714 52.037 -0.129 0.000 0.694 117 A CB 1.150 20.060 19.000 -0.150 0.000 1.291 117 A HN 1.686 nan 8.150 nan 0.000 0.410 118 I N -2.198 118.297 120.570 -0.124 0.000 2.646 118 I HA 0.734 4.904 4.170 0.000 0.000 0.299 118 I C -1.276 174.821 176.117 -0.034 0.000 1.036 118 I CA -0.873 60.390 61.300 -0.061 0.000 1.074 118 I CB 1.520 39.532 38.000 0.021 0.000 1.258 118 I HN 0.569 nan 8.210 nan 0.000 0.430 119 Y N 2.802 123.180 120.300 0.131 0.000 2.304 119 Y HA 0.613 5.163 4.550 0.000 0.000 0.327 119 Y C 1.060 177.134 175.900 0.291 0.000 1.209 119 Y CA 0.196 58.408 58.100 0.186 0.000 1.299 119 Y CB 1.582 40.141 38.460 0.164 0.000 1.249 119 Y HN 0.783 nan 8.280 nan 0.000 0.519 120 G N 0.272 109.338 108.800 0.443 0.000 2.461 120 G HA2 0.402 4.362 3.960 0.000 0.000 0.329 120 G HA3 0.402 4.362 3.960 0.000 0.000 0.329 120 G C 0.644 175.721 174.900 0.294 0.000 1.170 120 G CA -0.427 44.835 45.100 0.270 0.000 0.935 120 G HN 0.738 nan 8.290 nan 0.000 0.492 121 V N -1.538 118.339 119.914 -0.062 0.000 2.828 121 V HA -0.146 3.974 4.120 0.000 0.000 0.260 121 V C 1.827 177.982 176.094 0.102 0.000 1.101 121 V CA 2.341 64.489 62.300 -0.254 0.000 1.123 121 V CB -0.420 31.210 31.823 -0.321 0.000 0.704 121 V HN 0.734 nan 8.190 nan 0.000 0.493 122 D N 1.260 121.733 120.400 0.121 0.000 2.264 122 D HA -0.020 4.620 4.640 0.000 0.000 0.208 122 D C 1.876 178.270 176.300 0.157 0.000 0.966 122 D CA 1.571 55.642 54.000 0.120 0.000 0.864 122 D CB 0.070 40.929 40.800 0.099 0.000 0.933 122 D HN 0.774 nan 8.370 nan 0.000 0.499 123 G N 0.764 109.708 108.800 0.240 0.000 2.213 123 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 123 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 123 G C 0.449 175.506 174.900 0.261 0.000 0.991 123 G CA 0.354 45.553 45.100 0.166 0.000 0.629 123 G HN 0.407 nan 8.290 nan 0.000 0.517 124 K N -0.012 120.539 120.400 0.252 0.000 2.090 124 K HA 0.737 5.057 4.320 0.000 0.000 0.249 124 K C 0.443 177.184 176.600 0.234 0.000 0.995 124 K CA -0.604 55.815 56.287 0.220 0.000 0.914 124 K CB 1.022 33.598 32.500 0.126 0.000 1.057 124 K HN 0.178 nan 8.250 nan 0.000 0.462 125 L N 1.677 122.962 121.223 0.104 0.000 2.387 125 L HA 0.485 4.825 4.340 0.000 0.000 0.266 125 L C -0.817 176.046 176.870 -0.012 0.000 1.059 125 L CA -1.082 53.742 54.840 -0.027 0.000 0.801 125 L CB 0.971 42.936 42.059 -0.157 0.000 1.223 125 L HN 0.373 nan 8.230 nan 0.000 0.456 126 L N 1.748 122.945 121.223 -0.042 0.000 2.457 126 L HA 0.321 4.661 4.340 0.000 0.000 0.266 126 L C -0.670 176.161 176.870 -0.066 0.000 0.979 126 L CA -0.362 54.460 54.840 -0.030 0.000 0.857 126 L CB 1.391 43.446 42.059 -0.007 0.000 1.213 126 L HN 0.412 nan 8.230 nan 0.000 0.418 127 Q N 4.741 124.503 119.800 -0.062 0.000 2.263 127 Q HA 0.072 4.412 4.340 0.000 0.000 0.289 127 Q C 1.159 177.088 176.000 -0.118 0.000 1.061 127 Q CA 0.379 56.137 55.803 -0.076 0.000 0.927 127 Q CB 1.168 29.878 28.738 -0.047 0.000 1.154 127 Q HN 0.823 nan 8.270 nan 0.000 0.378 128 L N 1.874 123.001 121.223 -0.161 0.000 2.187 128 L HA -0.270 4.070 4.340 0.000 0.000 0.213 128 L C 2.119 178.736 176.870 -0.421 0.000 1.100 128 L CA 1.030 55.665 54.840 -0.342 0.000 0.765 128 L CB -0.148 41.737 42.059 -0.289 0.000 0.904 128 L HN 0.589 nan 8.230 nan 0.000 0.437 129 Q N -0.013 119.718 119.800 -0.115 0.000 2.167 129 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 129 Q C 2.104 178.106 176.000 0.004 0.000 0.970 129 Q CA 1.335 57.162 55.803 0.039 0.000 0.855 129 Q CB 0.053 28.824 28.738 0.056 0.000 0.911 129 Q HN 0.383 nan 8.270 nan 0.000 0.438 130 E N -0.727 119.447 120.200 -0.043 0.000 2.106 130 E HA -0.114 4.236 4.350 0.000 0.000 0.192 130 E C 2.061 178.661 176.600 -0.001 0.000 0.984 130 E CA 1.035 57.429 56.400 -0.008 0.000 0.806 130 E CB -0.292 29.401 29.700 -0.013 0.000 0.750 130 E HN 0.224 nan 8.360 nan 0.000 0.458 131 V N 1.282 121.133 119.914 -0.106 0.000 2.255 131 V HA -0.260 3.860 4.120 0.000 0.000 0.247 131 V C 2.216 178.379 176.094 0.115 0.000 1.051 131 V CA 1.864 64.130 62.300 -0.057 0.000 1.018 131 V CB -0.701 30.946 31.823 -0.294 0.000 0.641 131 V HN 0.072 nan 8.190 nan 0.000 0.445 132 F N 0.245 120.223 119.950 0.046 0.000 2.095 132 F HA -0.222 4.305 4.527 0.000 0.000 0.298 132 F C 2.612 178.494 175.800 0.137 0.000 1.104 132 F CA 1.698 59.666 58.000 -0.053 0.000 1.232 132 F CB -1.209 37.623 39.000 -0.280 0.000 0.987 132 F HN 0.158 nan 8.300 nan 0.000 0.475 133 Q N 0.694 120.652 119.800 0.262 0.000 2.133 133 Q HA -0.243 4.098 4.340 0.000 0.000 0.208 133 Q C 2.189 178.293 176.000 0.174 0.000 0.991 133 Q CA 1.925 57.831 55.803 0.173 0.000 0.867 133 Q CB -0.418 28.381 28.738 0.103 0.000 0.911 133 Q HN 0.467 nan 8.270 nan 0.000 0.417 134 L N -0.649 120.688 121.223 0.190 0.000 2.263 134 L HA -0.174 4.166 4.340 0.000 0.000 0.216 134 L C 1.266 178.088 176.870 -0.080 0.000 1.111 134 L CA 0.920 55.781 54.840 0.035 0.000 0.773 134 L CB -0.267 41.776 42.059 -0.026 0.000 0.906 134 L HN 0.222 nan 8.230 nan 0.000 0.439 135 F N -0.854 119.193 119.950 0.162 0.000 2.639 135 F HA 0.094 4.621 4.527 0.000 0.000 0.302 135 F C 1.165 177.028 175.800 0.105 0.000 1.097 135 F CA -1.415 56.674 58.000 0.149 0.000 1.294 135 F CB -0.378 38.797 39.000 0.292 0.000 1.027 135 F HN 0.127 nan 8.300 nan 0.000 0.550 136 D N -0.988 119.547 120.400 0.225 0.000 2.274 136 D HA -0.057 4.583 4.640 0.000 0.000 0.256 136 D C 0.960 177.312 176.300 0.088 0.000 1.274 136 D CA -0.040 54.041 54.000 0.136 0.000 0.998 136 D CB 0.254 41.110 40.800 0.094 0.000 1.139 136 D HN -0.167 nan 8.370 nan 0.000 0.540 137 N N -0.991 117.745 118.700 0.059 0.000 2.463 137 N HA 0.085 4.825 4.740 0.000 0.000 0.181 137 N C 1.003 176.531 175.510 0.030 0.000 1.078 137 N CA 0.791 53.866 53.050 0.042 0.000 0.902 137 N CB 0.020 38.528 38.487 0.035 0.000 0.970 137 N HN 0.521 nan 8.380 nan 0.000 0.451 138 A N 1.442 124.280 122.820 0.029 0.000 1.922 138 A HA 0.089 4.409 4.320 0.000 0.000 0.216 138 A C 1.806 179.396 177.584 0.011 0.000 1.370 138 A CA 0.398 52.446 52.037 0.019 0.000 0.627 138 A CB -0.352 18.659 19.000 0.019 0.000 1.060 138 A HN 0.108 nan 8.150 nan 0.000 0.487 139 N N -0.709 117.997 118.700 0.010 0.000 2.443 139 N HA -0.111 4.629 4.740 0.000 0.000 0.184 139 N C 0.351 175.840 175.510 -0.035 0.000 1.037 139 N CA 1.263 54.306 53.050 -0.010 0.000 0.896 139 N CB -0.221 38.261 38.487 -0.010 0.000 0.959 139 N HN 0.448 nan 8.380 nan 0.000 0.442 140 C N 2.012 121.299 119.300 -0.022 0.000 3.465 140 C HA 0.307 4.767 4.460 0.000 0.000 0.193 140 C C -1.445 173.540 174.990 -0.009 0.000 1.515 140 C CA -1.583 57.410 59.018 -0.043 0.000 1.340 140 C CB 0.173 27.861 27.740 -0.087 0.000 1.928 140 C HN 0.144 nan 8.230 nan 0.000 0.510 141 P HA -0.131 nan 4.420 nan 0.000 0.219 141 P C 1.379 178.687 177.300 0.014 0.000 1.146 141 P CA 1.764 64.870 63.100 0.010 0.000 0.808 141 P CB -0.025 31.680 31.700 0.008 0.000 0.779 142 S N -1.273 114.434 115.700 0.011 0.000 2.595 142 S HA 0.011 4.481 4.470 0.000 0.000 0.235 142 S C 1.542 176.159 174.600 0.028 0.000 0.974 142 S CA 0.415 58.631 58.200 0.027 0.000 0.942 142 S CB -0.992 62.235 63.200 0.045 0.000 0.766 142 S HN 0.175 nan 8.310 nan 0.000 0.536 143 L N 0.244 121.471 121.223 0.007 0.000 3.184 143 L HA 0.282 4.622 4.340 0.000 0.000 0.283 143 L C 0.057 176.943 176.870 0.027 0.000 1.218 143 L CA -0.306 54.533 54.840 -0.001 0.000 1.028 143 L CB 0.329 42.358 42.059 -0.049 0.000 1.400 143 L HN 0.244 nan 8.230 nan 0.000 0.591 144 Q N 0.850 120.671 119.800 0.036 0.000 2.386 144 Q HA -0.005 4.335 4.340 0.000 0.000 0.282 144 Q C 0.323 176.360 176.000 0.063 0.000 1.050 144 Q CA 0.198 56.030 55.803 0.047 0.000 0.918 144 Q CB 0.213 28.976 28.738 0.040 0.000 1.266 144 Q HN 0.229 nan 8.270 nan 0.000 0.423 145 N N 0.162 118.912 118.700 0.083 0.000 2.765 145 N HA -0.185 4.555 4.740 0.000 0.000 0.248 145 N C -1.136 174.484 175.510 0.183 0.000 1.063 145 N CA 1.377 54.508 53.050 0.136 0.000 0.862 145 N CB -0.669 37.884 38.487 0.109 0.000 1.145 145 N HN 0.537 nan 8.380 nan 0.000 0.581 146 K N 1.422 121.867 120.400 0.075 0.000 2.235 146 K HA 0.325 4.645 4.320 0.000 0.000 0.266 146 K C -2.293 174.191 176.600 -0.194 0.000 0.980 146 K CA -1.543 54.728 56.287 -0.026 0.000 0.849 146 K CB 1.757 34.252 32.500 -0.009 0.000 1.098 146 K HN -0.061 nan 8.250 nan 0.000 0.445 147 P HA -0.045 nan 4.420 nan 0.000 0.264 147 P C -1.210 175.948 177.300 -0.237 0.000 1.183 147 P CA 0.094 62.825 63.100 -0.614 0.000 0.763 147 P CB 0.456 31.519 31.700 -1.061 0.000 0.807 148 K N 3.642 123.970 120.400 -0.119 0.000 2.604 148 K HA 0.437 4.757 4.320 0.000 0.000 0.247 148 K C -0.036 176.551 176.600 -0.023 0.000 0.956 148 K CA -0.441 55.804 56.287 -0.070 0.000 0.896 148 K CB 1.318 33.848 32.500 0.050 0.000 1.131 148 K HN 0.403 nan 8.250 nan 0.000 0.440 149 M N 2.480 122.002 119.600 -0.131 0.000 2.274 149 M HA 0.448 4.928 4.480 0.000 0.000 0.344 149 M C -0.689 175.454 176.300 -0.262 0.000 1.161 149 M CA -0.195 55.038 55.300 -0.112 0.000 1.126 149 M CB 0.479 33.056 32.600 -0.038 0.000 1.522 149 M HN 0.332 nan 8.290 nan 0.000 0.461 150 F N 1.156 120.899 119.950 -0.345 0.000 2.576 150 F HA 0.607 5.134 4.527 0.000 0.000 0.313 150 F C -1.077 174.465 175.800 -0.430 0.000 1.078 150 F CA -0.699 57.187 58.000 -0.190 0.000 0.921 150 F CB 1.532 40.548 39.000 0.027 0.000 1.232 150 F HN 0.307 nan 8.300 nan 0.000 0.459 151 F N 4.090 124.133 119.950 0.156 0.000 2.716 151 F HA 0.438 4.965 4.527 0.000 0.000 0.354 151 F C -0.738 175.130 175.800 0.112 0.000 1.168 151 F CA -0.643 57.434 58.000 0.129 0.000 1.045 151 F CB 1.162 40.244 39.000 0.137 0.000 1.311 151 F HN 0.098 nan 8.300 nan 0.000 0.477 152 I N 3.515 124.219 120.570 0.223 0.000 2.307 152 I HA 0.160 4.330 4.170 0.000 0.000 0.287 152 I C 0.647 176.837 176.117 0.122 0.000 1.054 152 I CA -0.227 61.162 61.300 0.149 0.000 1.218 152 I CB 1.395 39.460 38.000 0.108 0.000 1.398 152 I HN 0.610 nan 8.210 nan 0.000 0.475 153 Q N 5.391 125.257 119.800 0.109 0.000 2.212 153 Q HA 0.335 4.675 4.340 0.000 0.000 0.213 153 Q C 0.632 176.654 176.000 0.038 0.000 0.874 153 Q CA -0.144 55.702 55.803 0.071 0.000 0.965 153 Q CB 0.261 29.035 28.738 0.060 0.000 1.074 153 Q HN 0.713 nan 8.270 nan 0.000 0.473 154 A N -0.645 122.203 122.820 0.047 0.000 2.404 154 A HA 0.378 4.698 4.320 0.000 0.000 0.258 154 A C 0.044 177.651 177.584 0.038 0.000 1.644 154 A CA 0.073 52.136 52.037 0.043 0.000 0.847 154 A CB -0.122 18.907 19.000 0.047 0.000 1.473 154 A HN 0.530 nan 8.150 nan 0.000 0.602 155 C N -2.946 116.390 119.300 0.060 0.000 2.667 155 C HA 0.753 5.213 4.460 0.000 0.000 0.323 155 C C 1.096 176.115 174.990 0.049 0.000 1.214 155 C CA -0.660 58.400 59.018 0.070 0.000 1.721 155 C CB 1.446 29.270 27.740 0.140 0.000 2.275 155 C HN 0.862 nan 8.230 nan 0.000 0.491 156 R N 0.306 120.830 120.500 0.040 0.000 2.541 156 R HA 0.423 4.763 4.340 0.000 0.000 0.332 156 R C 0.654 176.967 176.300 0.022 0.000 0.951 156 R CA 0.407 56.520 56.100 0.023 0.000 1.136 156 R CB 1.084 31.396 30.300 0.019 0.000 1.449 156 R HN 0.985 nan 8.270 nan 0.000 0.531 157 G N 0.409 109.229 108.800 0.033 0.000 2.637 157 G HA2 0.007 3.967 3.960 0.000 0.000 0.112 157 G HA3 0.007 3.967 3.960 0.000 0.000 0.112 157 G C -1.004 173.918 174.900 0.035 0.000 1.181 157 G CA 0.289 45.406 45.100 0.029 0.000 1.150 157 G HN 0.103 nan 8.290 nan 0.000 0.561 158 D N -0.925 119.490 120.400 0.025 0.000 1.927 158 D HA 0.031 4.671 4.640 0.000 0.000 0.390 158 D C 0.579 176.888 176.300 0.016 0.000 1.045 158 D CA 0.310 54.322 54.000 0.021 0.000 0.947 158 D CB 0.188 40.997 40.800 0.015 0.000 1.818 158 D HN 0.453 nan 8.370 nan 0.000 0.543 159 E N 3.189 123.398 120.200 0.014 0.000 2.271 159 E HA 0.141 4.491 4.350 0.000 0.000 0.255 159 E C -0.252 176.355 176.600 0.013 0.000 1.177 159 E CA 0.024 56.431 56.400 0.011 0.000 0.946 159 E CB 0.173 29.879 29.700 0.009 0.000 1.009 159 E HN 0.173 nan 8.360 nan 0.000 0.451 160 T N 2.669 117.230 114.554 0.012 0.000 2.855 160 T HA 0.109 4.459 4.350 0.000 0.000 0.290 160 T C -0.077 174.630 174.700 0.010 0.000 0.941 160 T CA -0.967 61.141 62.100 0.013 0.000 1.030 160 T CB 0.286 69.162 68.868 0.014 0.000 0.935 160 T HN 0.351 nan 8.240 nan 0.000 0.564 161 D N 3.122 123.528 120.400 0.010 0.000 2.536 161 D HA 0.001 4.641 4.640 0.000 0.000 0.260 161 D C 1.200 177.504 176.300 0.008 0.000 1.270 161 D CA 0.098 54.103 54.000 0.008 0.000 0.934 161 D CB 0.747 41.551 40.800 0.008 0.000 1.129 161 D HN 0.494 nan 8.370 nan 0.000 0.533 162 R N 1.579 122.083 120.500 0.007 0.000 2.105 162 R HA 0.063 4.403 4.340 0.000 0.000 0.239 162 R C 1.275 177.578 176.300 0.006 0.000 1.135 162 R CA 0.814 56.918 56.100 0.006 0.000 0.967 162 R CB -0.086 30.218 30.300 0.006 0.000 0.861 162 R HN 0.624 nan 8.270 nan 0.000 0.442 163 G N -1.158 107.646 108.800 0.006 0.000 2.931 163 G HA2 0.004 3.964 3.960 0.000 0.000 0.675 163 G HA3 0.004 3.964 3.960 0.000 0.000 0.675 163 G C -0.736 174.166 174.900 0.004 0.000 1.339 163 G CA -0.690 44.413 45.100 0.005 0.000 0.866 163 G HN 0.079 nan 8.290 nan 0.000 0.616 164 V N 1.122 121.038 119.914 0.004 0.000 3.214 164 V HA 0.538 4.658 4.120 0.000 0.000 0.306 164 V C 0.896 176.992 176.094 0.003 0.000 1.078 164 V CA -0.214 62.088 62.300 0.003 0.000 1.077 164 V CB 1.608 33.433 31.823 0.003 0.000 1.121 164 V HN 0.890 nan 8.190 nan 0.000 0.468 165 D N 1.005 121.407 120.400 0.003 0.000 2.304 165 D HA 0.217 4.857 4.640 0.000 0.000 0.250 165 D C 0.207 176.509 176.300 0.003 0.000 1.107 165 D CA -0.248 53.754 54.000 0.003 0.000 0.885 165 D CB 0.739 41.540 40.800 0.002 0.000 1.192 165 D HN 0.640 nan 8.370 nan 0.000 0.436 166 Q N 2.531 122.333 119.800 0.003 0.000 2.325 166 Q HA 0.080 4.420 4.340 0.000 0.000 0.256 166 Q C -0.144 175.857 176.000 0.002 0.000 1.142 166 Q CA -0.172 55.632 55.803 0.003 0.000 0.902 166 Q CB 0.770 29.510 28.738 0.003 0.000 1.350 166 Q HN 0.464 nan 8.270 nan 0.000 0.449 167 Q N 0.000 119.801 119.800 0.002 0.000 2.315 167 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 167 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 167 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 167 Q HN 0.000 nan 8.270 nan 0.000 0.481