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 3fje_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EESLFLERLE 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 0.000 175.825 175.800 0.042 0.000 0.967 1 F CA 0.000 58.026 58.000 0.043 0.000 1.383 1 F CB 0.000 39.019 39.000 0.032 0.000 1.145 2 N N 3.196 121.899 118.700 0.005 0.000 2.422 2 N HA 0.473 5.213 4.740 0.000 0.000 0.264 2 N C -0.605 174.825 175.510 -0.134 0.000 1.063 2 N CA 0.013 53.039 53.050 -0.040 0.000 0.959 2 N CB 1.741 40.239 38.487 0.017 0.000 1.087 2 N HN 0.298 nan 8.380 nan 0.000 0.483 3 L N 3.756 124.861 121.223 -0.197 0.000 2.322 3 L HA 0.522 4.863 4.340 0.000 0.000 0.279 3 L C -1.840 174.968 176.870 -0.102 0.000 1.036 3 L CA -1.840 52.877 54.840 -0.205 0.000 0.807 3 L CB 1.496 43.380 42.059 -0.291 0.000 1.226 3 L HN 0.241 nan 8.230 nan 0.000 0.433 4 P HA 0.259 nan 4.420 nan 0.000 0.274 4 P C -2.627 174.645 177.300 -0.048 0.000 1.237 4 P CA -1.166 61.910 63.100 -0.040 0.000 0.793 4 P CB 0.039 31.725 31.700 -0.024 0.000 0.977 5 P HA 0.456 nan 4.420 nan 0.000 0.279 5 P C -0.035 177.232 177.300 -0.055 0.000 1.252 5 P CA 0.197 63.271 63.100 -0.043 0.000 0.811 5 P CB 0.718 32.406 31.700 -0.019 0.000 1.035 6 G N 0.882 109.631 108.800 -0.085 0.000 2.406 6 G HA2 0.156 4.116 3.960 0.000 0.000 0.680 6 G HA3 0.156 4.116 3.960 0.000 0.000 0.680 6 G C -1.375 173.384 174.900 -0.236 0.000 1.338 6 G CA -0.508 44.527 45.100 -0.107 0.000 0.941 6 G HN 0.987 nan 8.290 nan 0.000 0.633 7 N N -2.159 116.392 118.700 -0.248 0.000 2.701 7 N HA 0.720 5.460 4.740 0.000 0.000 0.290 7 N C -0.220 175.084 175.510 -0.343 0.000 1.338 7 N CA -1.049 51.756 53.050 -0.407 0.000 0.799 7 N CB 0.862 39.235 38.487 -0.189 0.000 1.491 7 N HN 0.483 nan 8.380 nan 0.000 0.540 8 Y N -1.019 119.309 120.300 0.047 0.000 2.607 8 Y HA 0.444 4.994 4.550 0.000 0.000 0.266 8 Y C 1.221 177.146 175.900 0.042 0.000 1.178 8 Y CA -0.634 57.497 58.100 0.052 0.000 1.226 8 Y CB -0.045 38.455 38.460 0.067 0.000 1.144 8 Y HN 0.471 nan 8.280 nan 0.000 0.528 9 K N 1.045 121.514 120.400 0.114 0.000 2.032 9 K HA -0.091 4.230 4.320 0.000 0.000 0.209 9 K C 0.412 177.056 176.600 0.073 0.000 1.048 9 K CA 1.328 57.663 56.287 0.081 0.000 0.927 9 K CB 0.072 32.596 32.500 0.040 0.000 0.712 9 K HN 0.241 nan 8.250 nan 0.000 0.441 10 K N 0.576 121.014 120.400 0.064 0.000 2.238 10 K HA 0.307 4.627 4.320 0.000 0.000 0.239 10 K C -2.585 174.051 176.600 0.059 0.000 0.987 10 K CA -2.245 54.071 56.287 0.049 0.000 0.857 10 K CB 1.374 33.891 32.500 0.029 0.000 1.154 10 K HN -0.108 nan 8.250 nan 0.000 0.439 11 P HA 0.095 nan 4.420 nan 0.000 0.276 11 P C -1.211 176.105 177.300 0.026 0.000 1.252 11 P CA -0.171 62.946 63.100 0.027 0.000 0.802 11 P CB 0.821 32.520 31.700 -0.000 0.000 1.035 12 K N 0.361 120.776 120.400 0.025 0.000 2.507 12 K HA 0.505 4.825 4.320 0.000 0.000 0.284 12 K C -1.462 175.153 176.600 0.024 0.000 1.038 12 K CA -0.928 55.378 56.287 0.032 0.000 0.903 12 K CB 0.789 33.334 32.500 0.075 0.000 1.531 12 K HN 0.324 nan 8.250 nan 0.000 0.430 13 L N 1.236 122.490 121.223 0.052 0.000 2.325 13 L HA 0.505 4.845 4.340 0.000 0.000 0.278 13 L C -0.292 176.739 176.870 0.267 0.000 1.023 13 L CA -1.165 53.732 54.840 0.096 0.000 0.811 13 L CB 1.419 43.440 42.059 -0.063 0.000 1.249 13 L HN 0.379 nan 8.230 nan 0.000 0.431 14 L N 3.325 124.747 121.223 0.332 0.000 2.283 14 L HA 0.312 4.652 4.340 0.000 0.000 0.281 14 L C -0.866 176.367 176.870 0.604 0.000 1.033 14 L CA -0.538 54.543 54.840 0.402 0.000 0.848 14 L CB 0.656 42.804 42.059 0.149 0.000 1.226 14 L HN 0.474 nan 8.230 nan 0.000 0.429 15 Y N 3.650 124.198 120.300 0.414 0.000 2.436 15 Y HA 0.172 4.722 4.550 0.000 0.000 0.343 15 Y C 0.108 176.011 175.900 0.004 0.000 1.008 15 Y CA -0.367 57.820 58.100 0.145 0.000 1.241 15 Y CB 0.977 39.483 38.460 0.077 0.000 1.153 15 Y HN 0.584 nan 8.280 nan 0.000 0.521 16 C N 7.108 125.992 119.300 -0.695 0.000 2.303 16 C HA 0.244 4.705 4.460 0.000 0.000 0.341 16 C C 1.649 176.005 174.990 -1.057 0.000 1.244 16 C CA 0.287 58.713 59.018 -0.987 0.000 1.765 16 C CB -1.262 25.975 27.740 -0.839 0.000 2.379 16 C HN 1.064 nan 8.230 nan 0.000 0.530 17 S N 4.293 119.531 115.700 -0.771 0.000 2.442 17 S HA -0.175 4.296 4.470 0.000 0.000 0.236 17 S C 1.673 176.028 174.600 -0.409 0.000 1.007 17 S CA 1.681 59.583 58.200 -0.498 0.000 0.965 17 S CB -0.471 62.579 63.200 -0.250 0.000 0.773 17 S HN 0.890 nan 8.310 nan 0.000 0.504 18 N N 2.509 120.947 118.700 -0.437 0.000 2.069 18 N HA -0.018 4.722 4.740 0.000 0.000 0.191 18 N C 1.421 176.797 175.510 -0.223 0.000 1.031 18 N CA 1.882 54.754 53.050 -0.296 0.000 0.852 18 N CB -0.776 37.543 38.487 -0.281 0.000 1.018 18 N HN 0.558 nan 8.380 nan 0.000 0.423 19 G N -2.991 105.660 108.800 -0.249 0.000 3.443 19 G HA2 0.363 4.323 3.960 0.000 0.000 0.252 19 G HA3 0.363 4.323 3.960 0.000 0.000 0.252 19 G C 0.522 175.114 174.900 -0.513 0.000 1.015 19 G CA 0.221 45.187 45.100 -0.223 0.000 0.891 19 G HN 0.559 nan 8.290 nan 0.000 0.510 20 G N 0.272 108.716 108.800 -0.593 0.000 2.176 20 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 20 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 20 G C -0.026 174.448 174.900 -0.710 0.000 1.024 20 G CA 0.346 45.048 45.100 -0.663 0.000 0.755 20 G HN 0.747 nan 8.290 nan 0.000 0.507 21 H N -1.381 117.385 119.070 -0.507 0.000 2.472 21 H HA 0.639 5.196 4.556 0.000 0.000 0.335 21 H C -0.178 174.954 175.328 -0.327 0.000 1.136 21 H CA -0.551 55.299 56.048 -0.330 0.000 1.264 21 H CB 0.793 30.457 29.762 -0.163 0.000 1.486 21 H HN 0.101 nan 8.280 nan 0.000 0.517 22 F N 1.916 121.989 119.950 0.206 0.000 2.411 22 F HA 0.131 4.659 4.527 0.000 0.000 0.350 22 F C 0.026 175.920 175.800 0.156 0.000 1.114 22 F CA -0.888 57.227 58.000 0.191 0.000 1.135 22 F CB 0.552 39.651 39.000 0.164 0.000 1.120 22 F HN 0.316 nan 8.300 nan 0.000 0.495 23 L N 5.060 126.485 121.223 0.337 0.000 2.540 23 L HA 0.158 4.498 4.340 0.000 0.000 0.276 23 L C 0.015 176.964 176.870 0.132 0.000 1.212 23 L CA 0.542 55.495 54.840 0.189 0.000 0.893 23 L CB 0.027 42.137 42.059 0.085 0.000 1.138 23 L HN 0.704 nan 8.230 nan 0.000 0.491 24 R N 5.268 125.818 120.500 0.083 0.000 2.575 24 R HA 0.583 4.923 4.340 0.000 0.000 0.293 24 R C -1.399 174.914 176.300 0.021 0.000 0.983 24 R CA -0.651 55.492 56.100 0.073 0.000 0.887 24 R CB 1.050 31.411 30.300 0.102 0.000 1.184 24 R HN 0.745 nan 8.270 nan 0.000 0.445 25 I N 6.621 127.199 120.570 0.013 0.000 2.388 25 I HA 0.221 4.391 4.170 0.000 0.000 0.281 25 I C -0.055 176.007 176.117 -0.092 0.000 1.046 25 I CA -0.566 60.714 61.300 -0.033 0.000 1.187 25 I CB 1.148 39.119 38.000 -0.048 0.000 1.351 25 I HN 0.438 nan 8.210 nan 0.000 0.472 26 L N 7.291 128.432 121.223 -0.137 0.000 2.464 26 L HA 0.179 4.519 4.340 0.000 0.000 0.264 26 L C -1.218 175.488 176.870 -0.275 0.000 1.199 26 L CA -1.303 53.357 54.840 -0.300 0.000 0.818 26 L CB 0.241 42.194 42.059 -0.176 0.000 1.102 26 L HN 0.278 nan 8.230 nan 0.000 0.473 27 P HA -0.191 nan 4.420 nan 0.000 0.216 27 P C 0.671 177.919 177.300 -0.086 0.000 1.153 27 P CA 1.268 64.257 63.100 -0.185 0.000 0.858 27 P CB -0.005 31.599 31.700 -0.159 0.000 0.789 28 D N -1.895 118.460 120.400 -0.076 0.000 2.378 28 D HA 0.014 4.654 4.640 0.000 0.000 0.227 28 D C 1.429 177.727 176.300 -0.005 0.000 1.012 28 D CA 1.020 55.002 54.000 -0.031 0.000 0.905 28 D CB -1.046 39.737 40.800 -0.027 0.000 0.895 28 D HN 0.285 nan 8.370 nan 0.000 0.532 29 G N -0.990 107.805 108.800 -0.009 0.000 2.194 29 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 29 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 29 G C 0.416 175.347 174.900 0.052 0.000 0.987 29 G CA 0.166 45.292 45.100 0.043 0.000 0.635 29 G HN 0.464 nan 8.290 nan 0.000 0.520 30 T N 0.987 115.547 114.554 0.011 0.000 2.930 30 T HA 0.468 4.818 4.350 0.000 0.000 0.306 30 T C 0.283 174.984 174.700 0.002 0.000 1.045 30 T CA 0.297 62.404 62.100 0.012 0.000 1.134 30 T CB 2.282 71.144 68.868 -0.012 0.000 0.961 30 T HN 0.548 nan 8.240 nan 0.000 0.545 31 V N 4.902 124.825 119.914 0.015 0.000 2.448 31 V HA 0.594 4.714 4.120 0.000 0.000 0.295 31 V C -0.324 175.765 176.094 -0.009 0.000 1.025 31 V CA -0.702 61.597 62.300 -0.000 0.000 0.859 31 V CB 1.650 33.475 31.823 0.003 0.000 0.988 31 V HN 1.112 nan 8.190 nan 0.000 0.431 32 D N 3.282 123.675 120.400 -0.012 0.000 3.145 32 D HA 0.582 5.222 4.640 0.000 0.000 0.345 32 D C -0.279 176.014 176.300 -0.013 0.000 1.391 32 D CA -0.198 53.783 54.000 -0.031 0.000 0.930 32 D CB 1.540 42.312 40.800 -0.046 0.000 1.451 32 D HN 0.701 nan 8.370 nan 0.000 0.555 33 G N -1.715 107.044 108.800 -0.068 0.000 2.574 33 G HA2 0.570 4.530 3.960 0.000 0.000 0.299 33 G HA3 0.570 4.530 3.960 0.000 0.000 0.299 33 G C -1.391 173.529 174.900 0.032 0.000 1.298 33 G CA -0.498 44.597 45.100 -0.008 0.000 0.952 33 G HN 0.569 nan 8.290 nan 0.000 0.477 34 T N -0.821 113.869 114.554 0.226 0.000 2.933 34 T HA 0.403 4.753 4.350 0.000 0.000 0.305 34 T C 0.647 175.557 174.700 0.350 0.000 1.092 34 T CA -0.665 61.608 62.100 0.289 0.000 1.008 34 T CB 1.538 70.534 68.868 0.213 0.000 1.102 34 T HN 0.420 nan 8.240 nan 0.000 0.469 35 R N 1.471 122.132 120.500 0.268 0.000 2.297 35 R HA 0.113 4.453 4.340 0.000 0.000 0.197 35 R C -0.142 176.330 176.300 0.286 0.000 0.943 35 R CA -0.046 56.143 56.100 0.147 0.000 1.038 35 R CB 0.055 30.350 30.300 -0.008 0.000 0.957 35 R HN 0.529 nan 8.270 nan 0.000 0.484 36 D N 1.598 122.159 120.400 0.267 0.000 2.383 36 D HA -0.021 4.619 4.640 0.000 0.000 0.245 36 D C 0.950 177.376 176.300 0.211 0.000 1.263 36 D CA 0.008 54.129 54.000 0.202 0.000 0.936 36 D CB 0.504 41.382 40.800 0.129 0.000 1.053 36 D HN -0.171 nan 8.370 nan 0.000 0.507 37 R N 2.268 122.894 120.500 0.210 0.000 2.377 37 R HA -0.092 4.248 4.340 0.000 0.000 0.207 37 R C 1.062 177.300 176.300 -0.102 0.000 1.075 37 R CA 0.872 56.950 56.100 -0.037 0.000 1.035 37 R CB -0.101 30.213 30.300 0.024 0.000 0.857 37 R HN 0.509 nan 8.270 nan 0.000 0.475 38 S N -1.275 114.412 115.700 -0.022 0.000 2.517 38 S HA -0.001 4.469 4.470 0.000 0.000 0.214 38 S C 0.549 175.122 174.600 -0.046 0.000 0.991 38 S CA -0.503 57.673 58.200 -0.040 0.000 0.906 38 S CB 0.196 63.388 63.200 -0.013 0.000 0.789 38 S HN 0.149 nan 8.310 nan 0.000 0.513 39 D N 1.795 122.184 120.400 -0.018 0.000 2.525 39 D HA -0.032 4.608 4.640 0.000 0.000 0.235 39 D C 0.288 176.534 176.300 -0.089 0.000 1.137 39 D CA 0.411 54.403 54.000 -0.014 0.000 0.868 39 D CB 0.705 41.541 40.800 0.059 0.000 1.180 39 D HN 0.222 nan 8.370 nan 0.000 0.465 40 Q N 2.169 121.860 119.800 -0.182 0.000 2.320 40 Q HA -0.014 4.327 4.340 0.000 0.000 0.201 40 Q C 0.177 175.912 176.000 -0.442 0.000 0.910 40 Q CA 0.374 55.992 55.803 -0.308 0.000 0.946 40 Q CB 0.081 28.605 28.738 -0.356 0.000 1.062 40 Q HN 0.568 nan 8.270 nan 0.000 0.503 41 H N -0.713 118.345 119.070 -0.020 0.000 2.581 41 H HA 0.201 4.758 4.556 0.000 0.000 0.275 41 H C 1.490 176.806 175.328 -0.020 0.000 1.126 41 H CA -0.055 55.980 56.048 -0.022 0.000 1.097 41 H CB 0.491 30.247 29.762 -0.011 0.000 1.626 41 H HN 0.170 nan 8.280 nan 0.000 0.565 42 I N -2.129 118.462 120.570 0.036 0.000 4.070 42 I HA 0.182 4.352 4.170 0.000 0.000 0.328 42 I C -0.327 175.774 176.117 -0.025 0.000 1.298 42 I CA -0.295 61.022 61.300 0.028 0.000 1.173 42 I CB 0.250 38.264 38.000 0.025 0.000 1.051 42 I HN -0.101 nan 8.210 nan 0.000 0.409 43 Q N 3.462 123.229 119.800 -0.055 0.000 2.324 43 Q HA 0.526 4.866 4.340 0.000 0.000 0.257 43 Q C -0.939 175.032 176.000 -0.047 0.000 1.080 43 Q CA 0.657 56.423 55.803 -0.062 0.000 0.907 43 Q CB 0.845 29.539 28.738 -0.073 0.000 1.274 43 Q HN 0.457 nan 8.270 nan 0.000 0.434 44 L N 2.154 123.353 121.223 -0.041 0.000 2.322 44 L HA 0.465 4.805 4.340 0.000 0.000 0.281 44 L C -0.207 176.642 176.870 -0.035 0.000 1.014 44 L CA -1.197 53.610 54.840 -0.055 0.000 0.815 44 L CB 1.628 43.642 42.059 -0.076 0.000 1.247 44 L HN 0.435 nan 8.230 nan 0.000 0.421 45 Q N 2.969 122.742 119.800 -0.044 0.000 2.340 45 Q HA 0.507 4.848 4.340 0.000 0.000 0.259 45 Q C -1.372 174.631 176.000 0.004 0.000 0.964 45 Q CA -0.320 55.479 55.803 -0.006 0.000 0.900 45 Q CB 1.362 30.092 28.738 -0.013 0.000 1.228 45 Q HN 0.439 nan 8.270 nan 0.000 0.449 46 L N 2.695 123.940 121.223 0.038 0.000 2.357 46 L HA 0.684 5.024 4.340 0.000 0.000 0.273 46 L C -0.148 176.675 176.870 -0.079 0.000 1.080 46 L CA 0.231 55.059 54.840 -0.020 0.000 0.803 46 L CB 1.701 43.767 42.059 0.012 0.000 1.174 46 L HN 0.878 nan 8.230 nan 0.000 0.443 47 S N 1.076 116.679 115.700 -0.163 0.000 2.588 47 S HA 0.952 5.422 4.470 0.000 0.000 0.275 47 S C -0.809 173.632 174.600 -0.264 0.000 1.130 47 S CA -0.662 57.460 58.200 -0.130 0.000 0.855 47 S CB 1.726 64.993 63.200 0.110 0.000 1.116 47 S HN 0.787 nan 8.310 nan 0.000 0.472 48 A N 0.640 123.343 122.820 -0.195 0.000 2.294 48 A HA 0.838 5.158 4.320 0.000 0.000 0.330 48 A C 0.397 177.990 177.584 0.015 0.000 1.133 48 A CA -0.394 51.560 52.037 -0.140 0.000 0.836 48 A CB 1.196 20.206 19.000 0.018 0.000 1.190 48 A HN 0.968 nan 8.150 nan 0.000 0.492 49 E N 0.449 120.618 120.200 -0.052 0.000 3.592 49 E HA 0.368 4.719 4.350 0.000 0.000 0.326 49 E C 0.572 177.187 176.600 0.025 0.000 0.745 49 E CA 0.556 56.959 56.400 0.005 0.000 1.407 49 E CB 0.043 29.660 29.700 -0.137 0.000 2.564 49 E HN 0.581 nan 8.360 nan 0.000 0.527 50 S N -0.232 115.474 115.700 0.010 0.000 2.661 50 S HA 0.320 4.790 4.470 0.000 0.000 0.265 50 S C -0.385 174.270 174.600 0.091 0.000 1.225 50 S CA -0.583 57.646 58.200 0.049 0.000 0.986 50 S CB 0.915 64.137 63.200 0.037 0.000 1.008 50 S HN 0.276 nan 8.310 nan 0.000 0.565 51 V N 1.533 121.533 119.914 0.143 0.000 2.599 51 V HA 0.393 4.513 4.120 0.000 0.000 0.300 51 V C 1.454 177.700 176.094 0.254 0.000 1.034 51 V CA 1.296 63.723 62.300 0.211 0.000 1.115 51 V CB -0.204 31.792 31.823 0.288 0.000 0.934 51 V HN 1.238 nan 8.190 nan 0.000 0.485 52 G N 3.833 112.724 108.800 0.150 0.000 2.199 52 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 52 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 52 G C 0.001 174.952 174.900 0.085 0.000 0.982 52 G CA 0.239 45.381 45.100 0.071 0.000 0.632 52 G HN 0.704 nan 8.290 nan 0.000 0.529 53 E N -0.093 120.142 120.200 0.057 0.000 2.179 53 E HA 0.623 4.973 4.350 0.000 0.000 0.275 53 E C 0.091 176.620 176.600 -0.119 0.000 0.945 53 E CA -0.461 55.919 56.400 -0.033 0.000 0.792 53 E CB 2.741 32.382 29.700 -0.099 0.000 1.125 53 E HN 0.846 nan 8.360 nan 0.000 0.397 54 V N -0.365 119.467 119.914 -0.136 0.000 3.078 54 V HA 0.547 4.667 4.120 0.000 0.000 0.311 54 V C -1.488 174.473 176.094 -0.221 0.000 1.138 54 V CA -0.956 61.215 62.300 -0.215 0.000 1.007 54 V CB 1.133 32.884 31.823 -0.120 0.000 1.045 54 V HN 0.551 nan 8.190 nan 0.000 0.432 55 Y N 1.983 122.298 120.300 0.024 0.000 2.387 55 Y HA 0.760 5.310 4.550 0.000 0.000 0.336 55 Y C 0.138 176.089 175.900 0.084 0.000 1.067 55 Y CA -1.074 57.104 58.100 0.130 0.000 1.114 55 Y CB 1.946 40.493 38.460 0.144 0.000 1.208 55 Y HN 0.580 nan 8.280 nan 0.000 0.458 56 I N 3.882 124.595 120.570 0.239 0.000 2.390 56 I HA 0.318 4.488 4.170 0.000 0.000 0.283 56 I C -0.486 175.625 176.117 -0.010 0.000 1.016 56 I CA -0.657 60.642 61.300 -0.003 0.000 1.151 56 I CB 1.120 38.974 38.000 -0.243 0.000 1.293 56 I HN 0.414 nan 8.210 nan 0.000 0.458 57 K N 4.396 124.737 120.400 -0.099 0.000 2.221 57 K HA 0.409 4.729 4.320 0.000 0.000 0.258 57 K C -0.333 176.131 176.600 -0.227 0.000 0.944 57 K CA -0.443 55.650 56.287 -0.324 0.000 0.823 57 K CB 1.848 34.027 32.500 -0.534 0.000 1.113 57 K HN 0.484 nan 8.250 nan 0.000 0.431 58 S N 1.999 117.563 115.700 -0.227 0.000 2.455 58 S HA -0.002 4.468 4.470 0.000 0.000 0.278 58 S C 1.301 175.829 174.600 -0.119 0.000 1.216 58 S CA -0.270 57.856 58.200 -0.123 0.000 1.055 58 S CB 0.481 63.637 63.200 -0.072 0.000 0.939 58 S HN 0.735 nan 8.310 nan 0.000 0.494 59 T N 2.145 116.649 114.554 -0.083 0.000 2.962 59 T HA -0.067 4.283 4.350 0.000 0.000 0.270 59 T C 1.419 176.088 174.700 -0.052 0.000 1.088 59 T CA 1.125 63.182 62.100 -0.071 0.000 1.127 59 T CB -0.217 68.618 68.868 -0.056 0.000 0.883 59 T HN 0.605 nan 8.240 nan 0.000 0.493 60 E N 1.844 122.027 120.200 -0.029 0.000 2.051 60 E HA -0.052 4.298 4.350 0.000 0.000 0.189 60 E C 2.354 178.973 176.600 0.031 0.000 0.979 60 E CA 1.791 58.188 56.400 -0.004 0.000 0.803 60 E CB -0.370 29.329 29.700 -0.003 0.000 0.761 60 E HN 0.748 nan 8.360 nan 0.000 0.451 61 T N -4.585 109.993 114.554 0.039 0.000 2.990 61 T HA 0.312 4.662 4.350 0.000 0.000 0.249 61 T C 1.562 176.237 174.700 -0.041 0.000 1.039 61 T CA 0.577 62.686 62.100 0.015 0.000 1.036 61 T CB 0.444 69.320 68.868 0.014 0.000 0.994 61 T HN 0.302 nan 8.240 nan 0.000 0.489 62 G N 1.399 110.140 108.800 -0.098 0.000 2.159 62 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 62 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 62 G C -0.108 174.634 174.900 -0.264 0.000 0.977 62 G CA 0.113 45.106 45.100 -0.177 0.000 0.652 62 G HN 0.703 nan 8.290 nan 0.000 0.531 63 Q N -0.733 118.956 119.800 -0.185 0.000 2.394 63 Q HA 0.520 4.860 4.340 0.000 0.000 0.248 63 Q C -0.539 175.293 176.000 -0.280 0.000 0.992 63 Q CA -0.072 55.651 55.803 -0.133 0.000 0.888 63 Q CB 0.681 29.387 28.738 -0.054 0.000 1.257 63 Q HN 0.425 nan 8.270 nan 0.000 0.462 64 Y N 0.715 120.994 120.300 -0.034 0.000 2.342 64 Y HA 0.237 4.788 4.550 0.000 0.000 0.334 64 Y C 0.011 175.882 175.900 -0.049 0.000 1.067 64 Y CA -0.908 57.179 58.100 -0.021 0.000 1.128 64 Y CB 0.913 39.370 38.460 -0.004 0.000 1.200 64 Y HN 0.508 nan 8.280 nan 0.000 0.464 65 L N 3.155 124.434 121.223 0.094 0.000 2.483 65 L HA 0.519 4.859 4.340 0.000 0.000 0.276 65 L C -0.201 176.755 176.870 0.144 0.000 1.213 65 L CA 0.375 55.221 54.840 0.010 0.000 0.843 65 L CB -0.044 41.935 42.059 -0.134 0.000 1.107 65 L HN 0.752 nan 8.230 nan 0.000 0.487 66 A N 5.992 128.779 122.820 -0.055 0.000 2.606 66 A HA 0.688 5.008 4.320 0.000 0.000 0.293 66 A C -1.263 176.328 177.584 0.012 0.000 1.082 66 A CA -0.629 51.346 52.037 -0.104 0.000 0.685 66 A CB 1.285 19.887 19.000 -0.662 0.000 1.284 66 A HN 0.780 nan 8.150 nan 0.000 0.408 67 M N 2.313 122.065 119.600 0.253 0.000 2.259 67 M HA 0.473 4.953 4.480 0.000 0.000 0.304 67 M C -1.161 175.435 176.300 0.494 0.000 1.019 67 M CA -0.557 54.985 55.300 0.403 0.000 0.922 67 M CB 1.362 34.233 32.600 0.452 0.000 1.600 67 M HN 0.948 nan 8.290 nan 0.000 0.433 68 D N 2.225 122.933 120.400 0.513 0.000 2.451 68 D HA 0.194 4.834 4.640 0.000 0.000 0.259 68 D C 1.003 177.475 176.300 0.286 0.000 1.201 68 D CA -0.028 54.199 54.000 0.378 0.000 1.028 68 D CB 0.435 41.312 40.800 0.128 0.000 1.095 68 D HN 0.712 nan 8.370 nan 0.000 0.539 69 T N -3.677 111.026 114.554 0.248 0.000 3.025 69 T HA -0.135 4.216 4.350 0.000 0.000 0.270 69 T C 0.636 175.459 174.700 0.205 0.000 1.126 69 T CA 0.873 63.099 62.100 0.211 0.000 1.105 69 T CB -0.294 68.695 68.868 0.201 0.000 0.884 69 T HN 0.384 nan 8.240 nan 0.000 0.522 70 D N 0.949 121.403 120.400 0.089 0.000 2.340 70 D HA 0.248 4.889 4.640 0.000 0.000 0.217 70 D C 1.565 177.676 176.300 -0.314 0.000 1.081 70 D CA 0.620 54.601 54.000 -0.032 0.000 0.842 70 D CB 0.195 40.969 40.800 -0.045 0.000 0.934 70 D HN 0.609 nan 8.370 nan 0.000 0.511 71 G N 1.098 109.722 108.800 -0.293 0.000 2.136 71 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 71 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 71 G C 0.171 174.950 174.900 -0.201 0.000 0.989 71 G CA -0.281 44.491 45.100 -0.547 0.000 0.682 71 G HN 0.220 nan 8.290 nan 0.000 0.522 72 L N 0.511 121.710 121.223 -0.040 0.000 2.312 72 L HA 0.544 4.884 4.340 0.000 0.000 0.281 72 L C 1.155 178.144 176.870 0.198 0.000 1.070 72 L CA -0.412 54.450 54.840 0.037 0.000 0.805 72 L CB 1.183 43.255 42.059 0.022 0.000 1.174 72 L HN 0.106 nan 8.230 nan 0.000 0.434 73 L N 4.593 125.912 121.223 0.159 0.000 2.395 73 L HA 0.367 4.707 4.340 0.000 0.000 0.269 73 L C -0.649 176.378 176.870 0.261 0.000 1.133 73 L CA -0.434 54.515 54.840 0.183 0.000 0.812 73 L CB 0.827 42.925 42.059 0.065 0.000 1.125 73 L HN 0.551 nan 8.230 nan 0.000 0.452 74 Y N -0.135 120.206 120.300 0.068 0.000 2.641 74 Y HA 0.653 5.203 4.550 0.000 0.000 0.333 74 Y C -0.240 175.696 175.900 0.061 0.000 1.174 74 Y CA -1.567 56.561 58.100 0.047 0.000 1.057 74 Y CB 0.822 39.309 38.460 0.046 0.000 1.322 74 Y HN 0.495 nan 8.280 nan 0.000 0.457 75 G N 1.310 110.157 108.800 0.078 0.000 2.355 75 G HA2 0.425 4.386 3.960 0.000 0.000 0.276 75 G HA3 0.425 4.386 3.960 0.000 0.000 0.276 75 G C -0.673 174.261 174.900 0.056 0.000 1.198 75 G CA -0.065 45.037 45.100 0.002 0.000 0.876 75 G HN 0.777 nan 8.290 nan 0.000 0.478 76 S N 1.117 116.801 115.700 -0.027 0.000 2.638 76 S HA 0.353 4.823 4.470 0.000 0.000 0.298 76 S C 0.929 175.617 174.600 0.146 0.000 1.111 76 S CA -0.720 57.520 58.200 0.067 0.000 1.027 76 S CB 1.618 64.788 63.200 -0.050 0.000 1.064 76 S HN 0.488 nan 8.310 nan 0.000 0.525 77 Q N 1.124 121.014 119.800 0.151 0.000 2.354 77 Q HA 0.156 4.496 4.340 0.000 0.000 0.203 77 Q C 0.771 176.875 176.000 0.172 0.000 0.933 77 Q CA 0.616 56.505 55.803 0.144 0.000 0.901 77 Q CB -0.079 28.716 28.738 0.096 0.000 1.007 77 Q HN 0.863 nan 8.270 nan 0.000 0.495 78 T N -1.884 112.724 114.554 0.089 0.000 2.896 78 T HA 0.475 4.825 4.350 0.000 0.000 0.297 78 T C -2.866 171.582 174.700 -0.421 0.000 1.108 78 T CA -2.175 59.856 62.100 -0.116 0.000 1.004 78 T CB 2.968 71.772 68.868 -0.105 0.000 1.159 78 T HN -0.201 nan 8.240 nan 0.000 0.499 79 P HA 0.231 nan 4.420 nan 0.000 0.231 79 P C -0.791 176.243 177.300 -0.443 0.000 1.811 79 P CA -0.318 62.120 63.100 -1.103 0.000 1.051 79 P CB -0.450 30.106 31.700 -1.906 0.000 1.951 80 N N 1.130 119.734 118.700 -0.159 0.000 2.681 80 N HA 0.042 4.782 4.740 0.000 0.000 0.311 80 N C 1.222 176.747 175.510 0.025 0.000 1.303 80 N CA -0.712 52.311 53.050 -0.045 0.000 0.926 80 N CB 0.243 38.705 38.487 -0.041 0.000 1.136 80 N HN 0.180 nan 8.380 nan 0.000 0.592 81 E N -0.733 119.457 120.200 -0.017 0.000 2.153 81 E HA -0.187 4.163 4.350 0.000 0.000 0.194 81 E C 0.746 177.277 176.600 -0.114 0.000 0.988 81 E CA 1.166 57.528 56.400 -0.063 0.000 0.811 81 E CB -0.257 29.399 29.700 -0.074 0.000 0.746 81 E HN 0.584 nan 8.360 nan 0.000 0.466 82 E N 0.301 120.463 120.200 -0.063 0.000 2.418 82 E HA -0.001 4.349 4.350 0.000 0.000 0.197 82 E C 1.077 177.587 176.600 -0.150 0.000 1.026 82 E CA 0.495 56.861 56.400 -0.057 0.000 0.862 82 E CB 0.253 30.011 29.700 0.097 0.000 0.799 82 E HN 0.221 nan 8.360 nan 0.000 0.518 83 S N 0.210 115.844 115.700 -0.110 0.000 2.539 83 S HA 0.189 4.660 4.470 0.000 0.000 0.221 83 S C 0.570 175.094 174.600 -0.127 0.000 0.987 83 S CA -0.198 57.998 58.200 -0.006 0.000 0.929 83 S CB 0.503 63.811 63.200 0.180 0.000 0.832 83 S HN 0.106 nan 8.310 nan 0.000 0.492 84 L N 2.292 123.273 121.223 -0.403 0.000 2.290 84 L HA 0.464 4.804 4.340 0.000 0.000 0.284 84 L C -1.085 175.376 176.870 -0.682 0.000 1.078 84 L CA -0.151 54.396 54.840 -0.489 0.000 0.815 84 L CB 0.704 42.533 42.059 -0.383 0.000 1.162 84 L HN 0.168 nan 8.230 nan 0.000 0.435 85 F N 3.202 123.084 119.950 -0.114 0.000 2.563 85 F HA 0.458 4.985 4.527 0.000 0.000 0.316 85 F C -0.167 175.643 175.800 0.017 0.000 1.076 85 F CA -0.711 57.288 58.000 -0.001 0.000 0.921 85 F CB 1.684 40.736 39.000 0.086 0.000 1.209 85 F HN 0.143 nan 8.300 nan 0.000 0.462 86 L N 2.404 123.739 121.223 0.187 0.000 2.268 86 L HA 0.312 4.653 4.340 0.000 0.000 0.289 86 L C 0.077 176.998 176.870 0.085 0.000 1.064 86 L CA -0.290 54.613 54.840 0.105 0.000 0.824 86 L CB 0.791 42.888 42.059 0.063 0.000 1.202 86 L HN 0.650 nan 8.230 nan 0.000 0.433 87 E N 5.285 125.509 120.200 0.041 0.000 2.129 87 E HA 0.244 4.594 4.350 0.000 0.000 0.283 87 E C -0.733 175.769 176.600 -0.164 0.000 1.080 87 E CA -0.597 55.686 56.400 -0.195 0.000 0.867 87 E CB 0.578 30.284 29.700 0.011 0.000 1.056 87 E HN 0.433 nan 8.360 nan 0.000 0.404 88 R N 3.243 123.631 120.500 -0.188 0.000 2.854 88 R HA 0.391 4.731 4.340 0.000 0.000 0.271 88 R C -0.722 175.556 176.300 -0.037 0.000 0.994 88 R CA -1.162 54.898 56.100 -0.067 0.000 0.945 88 R CB 1.106 31.441 30.300 0.058 0.000 1.194 88 R HN 0.527 nan 8.270 nan 0.000 0.476 89 L N 1.144 122.365 121.223 -0.004 0.000 2.395 89 L HA 0.336 4.676 4.340 0.000 0.000 0.269 89 L C -0.317 176.615 176.870 0.103 0.000 1.133 89 L CA 0.272 55.133 54.840 0.036 0.000 0.812 89 L CB 0.703 42.775 42.059 0.020 0.000 1.125 89 L HN 0.569 nan 8.230 nan 0.000 0.452 90 E N 2.222 122.513 120.200 0.151 0.000 2.314 90 E HA 0.323 4.673 4.350 0.000 0.000 0.272 90 E C -0.802 175.938 176.600 0.235 0.000 0.884 90 E CA -0.307 56.211 56.400 0.197 0.000 0.753 90 E CB 1.194 31.027 29.700 0.221 0.000 1.213 90 E HN 0.590 nan 8.360 nan 0.000 0.432 91 E N 2.723 123.035 120.200 0.187 0.000 2.440 91 E HA -0.334 4.016 4.350 0.000 0.000 0.246 91 E C -0.594 176.102 176.600 0.158 0.000 1.165 91 E CA 0.800 57.312 56.400 0.187 0.000 0.726 91 E CB -1.545 28.329 29.700 0.290 0.000 1.271 91 E HN 0.790 nan 8.360 nan 0.000 0.397 92 N N -2.325 116.444 118.700 0.116 0.000 2.713 92 N HA -0.293 4.447 4.740 0.000 0.000 0.251 92 N C 0.379 175.954 175.510 0.109 0.000 1.117 92 N CA 1.737 54.837 53.050 0.082 0.000 0.770 92 N CB -0.768 37.747 38.487 0.046 0.000 1.137 92 N HN 0.625 nan 8.380 nan 0.000 0.566 93 H N -2.262 116.781 119.070 -0.046 0.000 1.719 93 H HA 0.253 4.810 4.556 0.000 0.000 0.154 93 H C -0.281 174.942 175.328 -0.174 0.000 1.014 93 H CA 0.228 56.161 56.048 -0.190 0.000 1.028 93 H CB 0.108 29.617 29.762 -0.423 0.000 0.866 93 H HN 0.133 nan 8.280 nan 0.000 0.314 94 Y N 1.261 121.516 120.300 -0.074 0.000 2.296 94 Y HA 0.285 4.835 4.550 0.000 0.000 0.343 94 Y C 0.356 176.242 175.900 -0.024 0.000 1.292 94 Y CA -0.060 57.971 58.100 -0.114 0.000 1.490 94 Y CB 0.242 38.684 38.460 -0.031 0.000 1.359 94 Y HN 0.222 nan 8.280 nan 0.000 0.599 95 N N -0.159 118.670 118.700 0.216 0.000 2.399 95 N HA 0.439 5.179 4.740 0.000 0.000 0.295 95 N C -0.940 174.630 175.510 0.100 0.000 1.048 95 N CA -0.610 52.491 53.050 0.085 0.000 0.886 95 N CB 1.419 39.984 38.487 0.130 0.000 1.185 95 N HN 0.638 nan 8.380 nan 0.000 0.487 96 T N -1.420 113.074 114.554 -0.100 0.000 2.916 96 T HA 0.615 4.965 4.350 0.000 0.000 0.292 96 T C -1.217 173.285 174.700 -0.330 0.000 1.055 96 T CA -0.631 61.499 62.100 0.050 0.000 1.009 96 T CB 0.951 69.973 68.868 0.256 0.000 1.118 96 T HN 0.273 nan 8.240 nan 0.000 0.497 97 Y N 0.395 120.833 120.300 0.230 0.000 2.327 97 Y HA 0.563 5.113 4.550 0.000 0.000 0.325 97 Y C -0.187 175.830 175.900 0.195 0.000 0.999 97 Y CA -1.108 57.072 58.100 0.134 0.000 1.195 97 Y CB 1.253 39.641 38.460 -0.120 0.000 1.132 97 Y HN 0.587 nan 8.280 nan 0.000 0.455 98 I N 2.048 122.735 120.570 0.195 0.000 2.385 98 I HA 0.241 4.411 4.170 0.000 0.000 0.294 98 I C 0.434 176.659 176.117 0.180 0.000 0.988 98 I CA -0.779 60.507 61.300 -0.023 0.000 1.265 98 I CB 1.652 39.480 38.000 -0.287 0.000 1.388 98 I HN 0.522 nan 8.210 nan 0.000 0.480 99 S N 5.490 121.293 115.700 0.171 0.000 2.515 99 S HA 0.002 4.472 4.470 0.000 0.000 0.285 99 S C 1.152 175.667 174.600 -0.141 0.000 1.265 99 S CA -0.154 58.045 58.200 -0.001 0.000 1.079 99 S CB 0.427 63.755 63.200 0.213 0.000 0.877 99 S HN 0.752 nan 8.310 nan 0.000 0.493 100 K N 4.559 124.793 120.400 -0.276 0.000 2.026 100 K HA -0.128 4.192 4.320 0.000 0.000 0.208 100 K C 2.102 178.553 176.600 -0.249 0.000 1.048 100 K CA 1.521 57.678 56.287 -0.216 0.000 0.929 100 K CB -0.264 32.100 32.500 -0.227 0.000 0.713 100 K HN 0.735 nan 8.250 nan 0.000 0.439 101 K N -0.328 119.871 120.400 -0.336 0.000 2.103 101 K HA -0.168 4.152 4.320 0.000 0.000 0.207 101 K C 0.673 176.875 176.600 -0.662 0.000 1.048 101 K CA 1.431 57.431 56.287 -0.479 0.000 0.930 101 K CB 0.010 32.174 32.500 -0.560 0.000 0.716 101 K HN 0.374 nan 8.250 nan 0.000 0.444 102 H N -1.079 117.868 119.070 -0.206 0.000 2.472 102 H HA 0.246 4.802 4.556 0.000 0.000 0.287 102 H C 1.012 176.140 175.328 -0.334 0.000 1.112 102 H CA 0.359 56.189 56.048 -0.362 0.000 1.021 102 H CB 0.808 30.291 29.762 -0.465 0.000 1.635 102 H HN 0.258 nan 8.280 nan 0.000 0.559 103 A N 0.867 123.579 122.820 -0.180 0.000 1.940 103 A HA -0.193 4.127 4.320 0.000 0.000 0.219 103 A C 2.216 179.717 177.584 -0.139 0.000 1.176 103 A CA 1.461 53.408 52.037 -0.149 0.000 0.631 103 A CB -0.171 18.760 19.000 -0.114 0.000 0.814 103 A HN 0.378 nan 8.150 nan 0.000 0.446 104 E N -0.418 119.692 120.200 -0.150 0.000 2.268 104 E HA -0.129 4.221 4.350 0.000 0.000 0.195 104 E C 1.356 177.877 176.600 -0.131 0.000 0.995 104 E CA 0.996 57.328 56.400 -0.114 0.000 0.836 104 E CB -0.009 29.624 29.700 -0.112 0.000 0.763 104 E HN 0.626 nan 8.360 nan 0.000 0.491 105 K N 0.188 120.430 120.400 -0.263 0.000 2.404 105 K HA 0.072 4.392 4.320 0.000 0.000 0.194 105 K C -0.066 176.487 176.600 -0.079 0.000 1.023 105 K CA -0.008 56.095 56.287 -0.307 0.000 1.094 105 K CB 0.308 32.245 32.500 -0.938 0.000 0.841 105 K HN -0.027 nan 8.250 nan 0.000 0.523 106 N N 0.619 119.274 118.700 -0.076 0.000 2.725 106 N HA -0.154 4.587 4.740 0.000 0.000 0.251 106 N C -1.671 173.892 175.510 0.088 0.000 1.031 106 N CA 0.691 53.701 53.050 -0.066 0.000 0.720 106 N CB -1.082 37.498 38.487 0.156 0.000 0.930 106 N HN 0.262 nan 8.380 nan 0.000 0.543 107 W N 0.723 121.896 121.300 -0.210 0.000 2.332 107 W HA 0.483 5.143 4.660 0.000 0.000 0.306 107 W C 0.318 176.731 176.519 -0.175 0.000 1.149 107 W CA -0.579 56.721 57.345 -0.075 0.000 1.271 107 W CB -0.271 29.195 29.460 0.011 0.000 1.243 107 W HN -0.003 nan 8.180 nan 0.000 0.459 108 F N 1.470 121.546 119.950 0.210 0.000 2.483 108 F HA 0.476 5.003 4.527 0.000 0.000 0.329 108 F C 0.457 176.344 175.800 0.145 0.000 1.064 108 F CA -1.294 56.799 58.000 0.155 0.000 0.986 108 F CB 0.619 39.652 39.000 0.055 0.000 1.218 108 F HN -0.267 nan 8.300 nan 0.000 0.484 109 V N 1.530 121.650 119.914 0.345 0.000 2.614 109 V HA 0.633 4.753 4.120 0.000 0.000 0.291 109 V C 0.373 176.651 176.094 0.306 0.000 1.049 109 V CA 0.075 62.465 62.300 0.150 0.000 1.038 109 V CB 0.602 32.330 31.823 -0.159 0.000 0.980 109 V HN 0.900 nan 8.190 nan 0.000 0.481 110 G N 4.348 113.295 108.800 0.246 0.000 2.703 110 G HA2 0.637 4.597 3.960 0.000 0.000 0.294 110 G HA3 0.637 4.597 3.960 0.000 0.000 0.294 110 G C -1.812 173.163 174.900 0.123 0.000 1.451 110 G CA -0.711 44.534 45.100 0.241 0.000 0.869 110 G HN 0.573 nan 8.290 nan 0.000 0.516 111 L N 1.075 122.311 121.223 0.021 0.000 2.362 111 L HA 0.494 4.835 4.340 0.000 0.000 0.275 111 L C 0.337 177.141 176.870 -0.110 0.000 0.998 111 L CA -0.971 53.839 54.840 -0.049 0.000 0.820 111 L CB 2.400 44.430 42.059 -0.048 0.000 1.270 111 L HN 0.428 nan 8.230 nan 0.000 0.415 112 K N 1.596 121.931 120.400 -0.108 0.000 2.149 112 K HA 0.187 4.507 4.320 0.000 0.000 0.245 112 K C 0.691 177.248 176.600 -0.071 0.000 1.024 112 K CA -0.512 55.716 56.287 -0.098 0.000 0.899 112 K CB 0.932 33.379 32.500 -0.089 0.000 1.038 112 K HN 0.451 nan 8.250 nan 0.000 0.496 113 K N 1.124 121.500 120.400 -0.040 0.000 2.280 113 K HA -0.152 4.168 4.320 0.000 0.000 0.202 113 K C 1.220 177.889 176.600 0.115 0.000 1.047 113 K CA 1.553 57.855 56.287 0.025 0.000 0.942 113 K CB -0.198 32.293 32.500 -0.015 0.000 0.739 113 K HN 0.539 nan 8.250 nan 0.000 0.457 114 N N -0.360 118.340 118.700 0.001 0.000 2.467 114 N HA -0.021 4.720 4.740 0.000 0.000 0.184 114 N C 1.066 176.447 175.510 -0.215 0.000 1.106 114 N CA 0.979 54.016 53.050 -0.023 0.000 0.892 114 N CB 0.400 38.860 38.487 -0.045 0.000 0.969 114 N HN 0.197 nan 8.380 nan 0.000 0.454 115 G N -0.775 107.717 108.800 -0.514 0.000 2.176 115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.232 115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.232 115 G C 0.056 174.705 174.900 -0.418 0.000 0.986 115 G CA 0.262 44.746 45.100 -1.028 0.000 0.643 115 G HN 0.844 nan 8.290 nan 0.000 0.522 116 S N -0.422 115.135 115.700 -0.237 0.000 2.610 116 S HA 0.562 5.033 4.470 0.000 0.000 0.273 116 S C 0.986 175.523 174.600 -0.105 0.000 1.274 116 S CA -0.066 58.052 58.200 -0.136 0.000 1.023 116 S CB 1.670 64.812 63.200 -0.096 0.000 0.962 116 S HN 1.729 nan 8.310 nan 0.000 0.523 117 C N 3.277 122.537 119.300 -0.067 0.000 2.679 117 C HA 0.348 4.808 4.460 0.000 0.000 0.417 117 C C 0.367 175.328 174.990 -0.047 0.000 1.302 117 C CA -0.406 58.589 59.018 -0.039 0.000 1.973 117 C CB -0.940 26.789 27.740 -0.018 0.000 2.715 117 C HN 0.895 nan 8.230 nan 0.000 0.628 118 K N 3.854 124.231 120.400 -0.038 0.000 2.110 118 K HA 0.393 4.713 4.320 0.000 0.000 0.263 118 K C -0.060 176.493 176.600 -0.078 0.000 0.975 118 K CA -0.300 55.950 56.287 -0.062 0.000 0.895 118 K CB 1.073 33.536 32.500 -0.061 0.000 1.060 118 K HN 0.735 nan 8.250 nan 0.000 0.448 119 R N 0.323 120.746 120.500 -0.129 0.000 2.410 119 R HA 0.094 4.435 4.340 0.000 0.000 0.288 119 R C 1.491 177.591 176.300 -0.333 0.000 1.051 119 R CA -0.202 55.769 56.100 -0.216 0.000 1.021 119 R CB 0.754 30.915 30.300 -0.232 0.000 1.032 119 R HN 0.900 nan 8.270 nan 0.000 0.481 120 G N 3.467 111.946 108.800 -0.535 0.000 2.556 120 G HA2 -0.236 3.725 3.960 0.000 0.000 0.220 120 G HA3 -0.236 3.725 3.960 0.000 0.000 0.220 120 G C -0.985 173.310 174.900 -1.009 0.000 1.156 120 G CA 0.694 45.310 45.100 -0.807 0.000 0.766 120 G HN 0.490 nan 8.290 nan 0.000 0.583 121 P HA -0.038 nan 4.420 nan 0.000 0.221 121 P C 1.556 178.783 177.300 -0.122 0.000 1.145 121 P CA 0.775 63.627 63.100 -0.415 0.000 0.795 121 P CB 0.164 31.689 31.700 -0.292 0.000 0.775 122 R N -0.821 119.581 120.500 -0.163 0.000 2.359 122 R HA 0.186 4.526 4.340 0.000 0.000 0.231 122 R C 0.837 177.099 176.300 -0.063 0.000 0.913 122 R CA 0.419 56.483 56.100 -0.061 0.000 1.075 122 R CB -0.808 29.442 30.300 -0.084 0.000 1.087 122 R HN 0.287 nan 8.270 nan 0.000 0.515 123 T N -0.808 113.723 114.554 -0.038 0.000 2.950 123 T HA 0.640 4.990 4.350 0.000 0.000 0.288 123 T C -0.404 174.339 174.700 0.073 0.000 1.035 123 T CA -0.649 61.408 62.100 -0.073 0.000 1.028 123 T CB 1.897 70.821 68.868 0.094 0.000 1.109 123 T HN 0.477 nan 8.240 nan 0.000 0.514 124 H N -2.369 116.735 119.070 0.056 0.000 2.951 124 H HA 0.391 4.948 4.556 0.000 0.000 0.292 124 H C -1.936 173.292 175.328 -0.168 0.000 1.412 124 H CA -1.243 54.864 56.048 0.099 0.000 1.206 124 H CB -0.563 29.284 29.762 0.142 0.000 1.862 124 H HN 0.580 nan 8.280 nan 0.000 0.502 125 Y N 0.975 121.375 120.300 0.166 0.000 2.811 125 Y HA 0.279 4.829 4.550 0.000 0.000 0.334 125 Y C 1.948 177.905 175.900 0.095 0.000 1.247 125 Y CA 2.662 60.755 58.100 -0.011 0.000 1.526 125 Y CB 0.393 38.936 38.460 0.139 0.000 1.284 125 Y HN 1.179 nan 8.280 nan 0.000 0.586 126 G N 1.189 110.075 108.800 0.145 0.000 2.376 126 G HA2 -0.206 3.754 3.960 0.000 0.000 0.208 126 G HA3 -0.206 3.754 3.960 0.000 0.000 0.208 126 G C 0.140 175.031 174.900 -0.014 0.000 1.032 126 G CA -0.264 44.897 45.100 0.101 0.000 0.641 126 G HN 0.541 nan 8.290 nan 0.000 0.503 127 Q N 0.488 120.208 119.800 -0.133 0.000 2.454 127 Q HA 0.443 4.784 4.340 0.000 0.000 0.247 127 Q C 0.855 176.706 176.000 -0.249 0.000 1.028 127 Q CA -0.034 55.635 55.803 -0.223 0.000 0.910 127 Q CB 0.608 29.117 28.738 -0.381 0.000 1.276 127 Q HN 0.125 nan 8.270 nan 0.000 0.489 128 K N 0.575 120.829 120.400 -0.242 0.000 2.356 128 K HA 0.066 4.386 4.320 0.000 0.000 0.195 128 K C 1.542 177.930 176.600 -0.353 0.000 1.037 128 K CA 0.605 56.709 56.287 -0.305 0.000 1.014 128 K CB 0.112 32.463 32.500 -0.249 0.000 0.815 128 K HN 0.644 nan 8.250 nan 0.000 0.507 129 A N 1.794 124.437 122.820 -0.295 0.000 2.067 129 A HA -0.080 4.240 4.320 0.000 0.000 0.219 129 A C 1.961 179.382 177.584 -0.273 0.000 1.158 129 A CA 0.990 52.861 52.037 -0.277 0.000 0.661 129 A CB -0.627 18.253 19.000 -0.200 0.000 0.801 129 A HN 0.418 nan 8.150 nan 0.000 0.452 130 I N -3.546 116.868 120.570 -0.259 0.000 3.860 130 I HA 0.304 4.475 4.170 0.000 0.000 0.319 130 I C -0.179 175.922 176.117 -0.028 0.000 1.279 130 I CA -0.158 61.096 61.300 -0.078 0.000 1.220 130 I CB -0.030 37.770 38.000 -0.334 0.000 1.027 130 I HN -0.036 nan 8.210 nan 0.000 0.428 131 L N 2.469 123.488 121.223 -0.340 0.000 2.278 131 L HA 0.406 4.747 4.340 0.000 0.000 0.287 131 L C -0.943 175.670 176.870 -0.429 0.000 1.072 131 L CA -0.094 54.535 54.840 -0.352 0.000 0.819 131 L CB 0.363 41.960 42.059 -0.770 0.000 1.176 131 L HN 0.039 nan 8.230 nan 0.000 0.435 132 F N 3.821 123.813 119.950 0.071 0.000 2.556 132 F HA 0.606 5.133 4.527 0.000 0.000 0.327 132 F C -0.275 175.671 175.800 0.244 0.000 1.059 132 F CA -0.883 57.212 58.000 0.157 0.000 0.953 132 F CB 1.926 41.063 39.000 0.229 0.000 1.227 132 F HN 0.154 nan 8.300 nan 0.000 0.478 133 L N 5.296 126.787 121.223 0.447 0.000 2.404 133 L HA 0.592 4.932 4.340 0.000 0.000 0.272 133 L C -2.674 174.396 176.870 0.333 0.000 0.980 133 L CA -2.410 52.622 54.840 0.319 0.000 0.836 133 L CB 1.632 43.865 42.059 0.291 0.000 1.238 133 L HN 0.199 nan 8.230 nan 0.000 0.408 134 P HA 0.268 nan 4.420 nan 0.000 0.271 134 P C -1.271 176.134 177.300 0.175 0.000 1.216 134 P CA -0.114 63.121 63.100 0.226 0.000 0.776 134 P CB 1.235 33.048 31.700 0.187 0.000 0.881 135 L N 3.713 125.036 121.223 0.168 0.000 2.455 135 L HA 0.444 4.784 4.340 0.000 0.000 0.264 135 L C -2.311 174.597 176.870 0.062 0.000 0.968 135 L CA -2.662 52.246 54.840 0.114 0.000 0.827 135 L CB 2.881 45.035 42.059 0.158 0.000 1.317 135 L HN 0.207 nan 8.230 nan 0.000 0.407 136 P HA 0.056 nan 4.420 nan 0.000 0.269 136 P C -0.195 177.090 177.300 -0.026 0.000 1.215 136 P CA -0.188 62.916 63.100 0.007 0.000 0.780 136 P CB 1.008 32.710 31.700 0.004 0.000 0.898 137 V N 0.000 119.891 119.914 -0.038 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.255 62.300 -0.074 0.000 1.235 137 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556