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 1axm_1_D DATA FIRST_RESID 11 DATA SEQUENCE PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES VGEVYIKSTE DATA SEQUENCE TGQYLAXDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK KHAEKNWFVG DATA SEQUENCE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.281 177.300 -0.032 0.000 1.155 11 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 11 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 12 K N 0.227 120.612 120.400 -0.025 0.000 2.267 12 K HA 0.902 5.222 4.320 -0.000 0.000 0.236 12 K C -0.331 176.244 176.600 -0.042 0.000 1.030 12 K CA -0.920 55.355 56.287 -0.020 0.000 0.930 12 K CB 1.931 34.442 32.500 0.018 0.000 1.182 12 K HN 0.373 nan 8.250 nan 0.000 0.474 13 L N 1.961 123.172 121.223 -0.019 0.000 2.376 13 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 13 L C -1.094 175.869 176.870 0.154 0.000 0.987 13 L CA -0.621 54.208 54.840 -0.019 0.000 0.828 13 L CB 1.392 43.343 42.059 -0.181 0.000 1.249 13 L HN 0.337 nan 8.230 nan 0.000 0.409 14 L N 4.116 125.447 121.223 0.180 0.000 2.268 14 L HA 0.293 4.633 4.340 -0.000 0.000 0.289 14 L C -0.868 176.360 176.870 0.597 0.000 1.064 14 L CA -0.423 54.573 54.840 0.259 0.000 0.824 14 L CB 0.422 42.394 42.059 -0.145 0.000 1.202 14 L HN 0.435 nan 8.230 nan 0.000 0.433 15 Y N 3.805 124.411 120.300 0.509 0.000 2.350 15 Y HA 0.191 4.741 4.550 -0.000 0.000 0.340 15 Y C 0.003 176.114 175.900 0.350 0.000 1.006 15 Y CA -1.059 57.293 58.100 0.420 0.000 1.166 15 Y CB 1.206 39.856 38.460 0.318 0.000 1.168 15 Y HN 0.557 nan 8.280 nan 0.000 0.502 16 C N 7.145 126.263 119.300 -0.302 0.000 2.281 16 C HA 0.271 4.731 4.460 -0.000 0.000 0.336 16 C C 1.648 176.205 174.990 -0.721 0.000 1.217 16 C CA 0.273 58.954 59.018 -0.562 0.000 1.730 16 C CB -1.602 25.817 27.740 -0.535 0.000 2.338 16 C HN 1.074 nan 8.230 nan 0.000 0.521 17 S N 4.399 119.806 115.700 -0.489 0.000 2.374 17 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 17 S C 0.896 175.290 174.600 -0.343 0.000 1.037 17 S CA 1.494 59.487 58.200 -0.346 0.000 1.024 17 S CB -0.707 62.330 63.200 -0.273 0.000 0.861 17 S HN 0.892 nan 8.310 nan 0.000 0.456 18 N N 1.852 120.326 118.700 -0.376 0.000 2.454 18 N HA 0.392 5.132 4.740 -0.000 0.000 0.285 18 N C 0.840 176.176 175.510 -0.289 0.000 1.233 18 N CA 0.868 53.736 53.050 -0.302 0.000 1.036 18 N CB -0.471 37.828 38.487 -0.313 0.000 1.423 18 N HN 0.615 nan 8.380 nan 0.000 0.495 19 G N 1.716 110.394 108.800 -0.203 0.000 2.201 19 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.212 19 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.212 19 G C 0.636 175.559 174.900 0.039 0.000 0.994 19 G CA -0.057 44.965 45.100 -0.129 0.000 0.644 19 G HN 1.264 nan 8.290 nan 0.000 0.508 20 G N -0.096 108.607 108.800 -0.162 0.000 2.350 20 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.298 20 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.298 20 G C 0.068 174.914 174.900 -0.090 0.000 1.037 20 G CA 1.315 46.265 45.100 -0.250 0.000 1.074 20 G HN 1.353 nan 8.290 nan 0.000 0.511 21 H N -1.420 117.352 119.070 -0.495 0.000 2.771 21 H HA 0.815 5.371 4.556 -0.000 0.000 0.344 21 H C -0.342 174.816 175.328 -0.283 0.000 1.260 21 H CA -1.405 54.462 56.048 -0.301 0.000 1.276 21 H CB 0.794 30.490 29.762 -0.110 0.000 1.881 21 H HN 0.116 nan 8.280 nan 0.000 0.615 22 F N 0.559 120.710 119.950 0.335 0.000 2.482 22 F HA 0.233 4.760 4.527 0.000 0.000 0.331 22 F C -0.270 175.656 175.800 0.209 0.000 1.115 22 F CA -1.064 57.108 58.000 0.287 0.000 0.955 22 F CB 1.033 40.161 39.000 0.215 0.000 1.136 22 F HN 0.189 nan 8.300 nan 0.000 0.452 23 L N 5.126 126.572 121.223 0.372 0.000 2.534 23 L HA 0.185 4.525 4.340 -0.000 0.000 0.271 23 L C 0.083 177.024 176.870 0.118 0.000 1.178 23 L CA 0.416 55.353 54.840 0.162 0.000 0.907 23 L CB -0.250 41.755 42.059 -0.091 0.000 1.164 23 L HN 0.662 nan 8.230 nan 0.000 0.482 24 R N 6.742 127.306 120.500 0.108 0.000 2.451 24 R HA 0.411 4.751 4.340 -0.000 0.000 0.307 24 R C -1.279 175.049 176.300 0.047 0.000 0.965 24 R CA -0.625 55.532 56.100 0.094 0.000 0.865 24 R CB 0.742 31.124 30.300 0.136 0.000 1.174 24 R HN 0.746 nan 8.270 nan 0.000 0.455 25 I N 6.922 127.511 120.570 0.032 0.000 2.282 25 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 25 I C 0.441 176.536 176.117 -0.037 0.000 1.090 25 I CA -0.460 60.842 61.300 0.003 0.000 1.231 25 I CB 0.762 38.759 38.000 -0.006 0.000 1.434 25 I HN 0.449 nan 8.210 nan 0.000 0.487 26 L N 8.441 129.606 121.223 -0.097 0.000 2.473 26 L HA 0.137 4.477 4.340 -0.000 0.000 0.268 26 L C -0.688 176.049 176.870 -0.222 0.000 1.215 26 L CA -1.173 53.504 54.840 -0.271 0.000 0.823 26 L CB 0.347 42.298 42.059 -0.181 0.000 1.099 26 L HN 0.368 nan 8.230 nan 0.000 0.483 27 P HA -0.205 nan 4.420 nan 0.000 0.217 27 P C 0.320 177.595 177.300 -0.042 0.000 1.148 27 P CA 1.378 64.408 63.100 -0.118 0.000 0.828 27 P CB -0.090 31.553 31.700 -0.094 0.000 0.783 28 D N -1.254 119.117 120.400 -0.048 0.000 2.519 28 D HA 0.141 4.781 4.640 -0.000 0.000 0.238 28 D C 1.374 177.689 176.300 0.025 0.000 1.192 28 D CA 0.020 54.017 54.000 -0.004 0.000 0.835 28 D CB -1.130 39.664 40.800 -0.009 0.000 0.975 28 D HN 0.261 nan 8.370 nan 0.000 0.490 29 G N -0.069 108.752 108.800 0.036 0.000 2.189 29 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 29 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 29 G C 0.508 175.461 174.900 0.088 0.000 0.975 29 G CA 0.649 45.803 45.100 0.089 0.000 0.644 29 G HN 0.491 nan 8.290 nan 0.000 0.537 30 T N 0.567 115.145 114.554 0.040 0.000 2.907 30 T HA 0.509 4.859 4.350 -0.000 0.000 0.298 30 T C 0.227 174.943 174.700 0.026 0.000 1.017 30 T CA 0.194 62.316 62.100 0.036 0.000 1.118 30 T CB 2.176 71.051 68.868 0.011 0.000 0.948 30 T HN 0.551 nan 8.240 nan 0.000 0.531 31 V N 4.160 124.098 119.914 0.041 0.000 2.588 31 V HA 0.630 4.750 4.120 -0.000 0.000 0.304 31 V C -0.532 175.586 176.094 0.040 0.000 1.042 31 V CA -0.840 61.480 62.300 0.033 0.000 0.877 31 V CB 1.926 33.766 31.823 0.029 0.000 0.996 31 V HN 1.102 nan 8.190 nan 0.000 0.425 32 D N 2.678 123.109 120.400 0.052 0.000 3.948 32 D HA 0.682 5.322 4.640 -0.000 0.000 0.338 32 D C -0.069 176.299 176.300 0.113 0.000 1.541 32 D CA 0.100 54.142 54.000 0.069 0.000 0.973 32 D CB 1.009 41.848 40.800 0.065 0.000 1.449 32 D HN 0.816 nan 8.370 nan 0.000 0.624 33 G N -2.020 106.873 108.800 0.155 0.000 2.680 33 G HA2 0.601 4.561 3.960 -0.000 0.000 0.290 33 G HA3 0.601 4.561 3.960 -0.000 0.000 0.290 33 G C -1.499 173.573 174.900 0.287 0.000 1.355 33 G CA -0.462 44.789 45.100 0.251 0.000 0.903 33 G HN 0.641 nan 8.290 nan 0.000 0.474 34 T N -1.024 113.692 114.554 0.271 0.000 3.047 34 T HA 0.335 4.685 4.350 -0.000 0.000 0.340 34 T C 0.587 175.336 174.700 0.081 0.000 1.421 34 T CA -0.615 61.563 62.100 0.130 0.000 1.090 34 T CB 1.483 70.451 68.868 0.167 0.000 1.292 34 T HN 0.366 nan 8.240 nan 0.000 0.480 35 R N 1.383 121.803 120.500 -0.133 0.000 2.193 35 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 35 R C 0.326 176.729 176.300 0.172 0.000 1.055 35 R CA 0.184 56.224 56.100 -0.101 0.000 0.995 35 R CB -0.209 29.978 30.300 -0.188 0.000 0.893 35 R HN 0.608 nan 8.270 nan 0.000 0.459 36 D N 1.945 122.439 120.400 0.157 0.000 2.426 36 D HA -0.087 4.553 4.640 -0.000 0.000 0.271 36 D C 1.259 177.672 176.300 0.188 0.000 1.376 36 D CA 0.193 54.280 54.000 0.145 0.000 1.149 36 D CB 0.406 41.263 40.800 0.095 0.000 1.118 36 D HN -0.133 nan 8.370 nan 0.000 0.529 37 R N 1.825 122.445 120.500 0.200 0.000 2.159 37 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 37 R C 1.680 177.939 176.300 -0.068 0.000 1.131 37 R CA 1.429 57.548 56.100 0.032 0.000 0.982 37 R CB -0.586 29.746 30.300 0.054 0.000 0.868 37 R HN 0.194 nan 8.270 nan 0.000 0.453 38 S N -0.056 115.639 115.700 -0.008 0.000 2.660 38 S HA -0.031 4.439 4.470 -0.000 0.000 0.223 38 S C -0.251 174.332 174.600 -0.029 0.000 0.963 38 S CA -0.044 58.139 58.200 -0.029 0.000 0.932 38 S CB -0.541 62.652 63.200 -0.011 0.000 0.775 38 S HN 0.499 nan 8.310 nan 0.000 0.531 39 D N 0.843 121.237 120.400 -0.011 0.000 2.350 39 D HA 0.112 4.752 4.640 -0.000 0.000 0.249 39 D C 0.760 177.020 176.300 -0.067 0.000 1.119 39 D CA -0.019 53.984 54.000 0.005 0.000 0.886 39 D CB 0.837 41.684 40.800 0.080 0.000 1.195 39 D HN 0.242 nan 8.370 nan 0.000 0.437 40 Q N 1.736 121.448 119.800 -0.147 0.000 2.282 40 Q HA 0.067 4.407 4.340 -0.000 0.000 0.205 40 Q C -0.072 175.647 176.000 -0.469 0.000 0.915 40 Q CA 0.354 55.971 55.803 -0.310 0.000 0.949 40 Q CB 0.393 28.899 28.738 -0.387 0.000 1.035 40 Q HN 0.527 nan 8.270 nan 0.000 0.484 41 H N -0.248 118.808 119.070 -0.023 0.000 2.649 41 H HA 0.186 4.742 4.556 -0.000 0.000 0.258 41 H C 0.982 176.298 175.328 -0.020 0.000 1.165 41 H CA 0.066 56.102 56.048 -0.019 0.000 1.006 41 H CB 0.663 30.424 29.762 -0.001 0.000 1.743 41 H HN 0.348 nan 8.280 nan 0.000 0.609 42 I N -2.451 118.137 120.570 0.030 0.000 4.082 42 I HA 0.220 4.390 4.170 -0.000 0.000 0.337 42 I C -0.081 175.996 176.117 -0.067 0.000 1.352 42 I CA -0.214 61.087 61.300 0.001 0.000 1.097 42 I CB 0.435 38.424 38.000 -0.019 0.000 1.048 42 I HN -0.181 nan 8.210 nan 0.000 0.393 43 Q N 3.194 122.946 119.800 -0.080 0.000 2.295 43 Q HA 0.552 4.892 4.340 -0.000 0.000 0.259 43 Q C -1.024 174.931 176.000 -0.076 0.000 0.976 43 Q CA 0.066 55.813 55.803 -0.094 0.000 0.923 43 Q CB 2.427 31.105 28.738 -0.100 0.000 1.185 43 Q HN 0.395 nan 8.270 nan 0.000 0.410 44 L N 1.980 123.157 121.223 -0.076 0.000 2.386 44 L HA 0.383 4.723 4.340 -0.000 0.000 0.271 44 L C -0.349 176.483 176.870 -0.063 0.000 0.993 44 L CA -0.721 54.071 54.840 -0.080 0.000 0.819 44 L CB 2.080 44.079 42.059 -0.100 0.000 1.294 44 L HN 0.432 nan 8.230 nan 0.000 0.414 45 Q N 1.957 121.716 119.800 -0.068 0.000 2.340 45 Q HA 0.542 4.882 4.340 -0.000 0.000 0.259 45 Q C -1.385 174.617 176.000 0.002 0.000 0.964 45 Q CA -0.438 55.343 55.803 -0.037 0.000 0.900 45 Q CB 1.326 30.032 28.738 -0.053 0.000 1.228 45 Q HN 0.416 nan 8.270 nan 0.000 0.449 46 L N 2.727 123.975 121.223 0.041 0.000 2.268 46 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 46 L C -0.274 176.676 176.870 0.133 0.000 1.064 46 L CA 0.292 55.195 54.840 0.104 0.000 0.824 46 L CB 1.218 43.349 42.059 0.120 0.000 1.202 46 L HN 0.483 nan 8.230 nan 0.000 0.433 47 S N 3.229 119.046 115.700 0.195 0.000 2.438 47 S HA 0.726 5.196 4.470 -0.000 0.000 0.293 47 S C 0.108 174.865 174.600 0.261 0.000 1.141 47 S CA -0.739 57.577 58.200 0.194 0.000 1.080 47 S CB 0.773 64.077 63.200 0.175 0.000 0.978 47 S HN 0.647 nan 8.310 nan 0.000 0.479 48 A N 4.439 127.368 122.820 0.182 0.000 2.343 48 A HA 0.333 4.653 4.320 -0.000 0.000 0.305 48 A C 0.884 178.574 177.584 0.177 0.000 1.308 48 A CA -0.427 51.716 52.037 0.177 0.000 0.949 48 A CB -0.023 19.048 19.000 0.117 0.000 1.148 48 A HN 0.982 nan 8.150 nan 0.000 0.545 49 E N 1.323 121.673 120.200 0.250 0.000 2.481 49 E HA 0.117 4.467 4.350 -0.000 0.000 0.195 49 E C -0.349 176.329 176.600 0.130 0.000 1.047 49 E CA 0.505 57.041 56.400 0.227 0.000 0.867 49 E CB 0.223 30.190 29.700 0.445 0.000 0.858 49 E HN 0.664 nan 8.360 nan 0.000 0.513 50 S N -2.446 113.315 115.700 0.101 0.000 2.656 50 S HA 0.036 4.506 4.470 -0.000 0.000 0.265 50 S C 0.702 175.337 174.600 0.058 0.000 1.110 50 S CA -0.556 57.683 58.200 0.065 0.000 0.821 50 S CB 1.186 64.416 63.200 0.050 0.000 1.099 50 S HN -0.085 nan 8.310 nan 0.000 0.471 51 V N 0.912 120.852 119.914 0.043 0.000 2.428 51 V HA -0.162 3.958 4.120 -0.000 0.000 0.255 51 V C 1.895 178.013 176.094 0.040 0.000 1.080 51 V CA 2.583 64.906 62.300 0.038 0.000 1.083 51 V CB -0.852 30.988 31.823 0.028 0.000 0.665 51 V HN 1.020 nan 8.190 nan 0.000 0.461 52 G N -1.322 107.501 108.800 0.039 0.000 3.274 52 G HA2 0.238 4.198 3.960 -0.000 0.000 0.250 52 G HA3 0.238 4.198 3.960 -0.000 0.000 0.250 52 G C 0.144 175.073 174.900 0.049 0.000 1.024 52 G CA -0.272 44.851 45.100 0.038 0.000 0.840 52 G HN 0.512 nan 8.290 nan 0.000 0.522 53 E N 0.296 120.531 120.200 0.058 0.000 2.242 53 E HA 0.553 4.903 4.350 -0.000 0.000 0.275 53 E C -0.372 176.294 176.600 0.110 0.000 1.002 53 E CA -0.703 55.733 56.400 0.060 0.000 0.841 53 E CB 2.834 32.551 29.700 0.029 0.000 1.109 53 E HN 0.157 nan 8.360 nan 0.000 0.394 54 V N -0.265 119.719 119.914 0.117 0.000 3.167 54 V HA 0.611 4.731 4.120 -0.000 0.000 0.310 54 V C -1.635 174.532 176.094 0.122 0.000 1.207 54 V CA -0.740 61.685 62.300 0.209 0.000 1.059 54 V CB 1.338 33.327 31.823 0.277 0.000 1.079 54 V HN 0.634 nan 8.190 nan 0.000 0.446 55 Y N 0.491 120.921 120.300 0.216 0.000 2.536 55 Y HA 0.809 5.359 4.550 0.000 0.000 0.347 55 Y C -0.201 175.829 175.900 0.217 0.000 1.000 55 Y CA -0.884 57.376 58.100 0.265 0.000 1.051 55 Y CB 2.363 41.020 38.460 0.328 0.000 1.259 55 Y HN 0.621 nan 8.280 nan 0.000 0.468 56 I N 2.992 123.764 120.570 0.336 0.000 2.542 56 I HA 0.307 4.477 4.170 -0.000 0.000 0.278 56 I C -0.812 175.301 176.117 -0.006 0.000 1.069 56 I CA -0.545 60.811 61.300 0.093 0.000 1.100 56 I CB 1.210 39.175 38.000 -0.059 0.000 1.204 56 I HN 0.378 nan 8.210 nan 0.000 0.470 57 K N 3.936 124.238 120.400 -0.163 0.000 2.203 57 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 57 K C -0.194 176.262 176.600 -0.240 0.000 0.944 57 K CA -0.428 55.614 56.287 -0.408 0.000 0.829 57 K CB 2.042 33.991 32.500 -0.919 0.000 1.125 57 K HN 0.443 nan 8.250 nan 0.000 0.430 58 S N 1.085 116.663 115.700 -0.204 0.000 2.564 58 S HA 0.037 4.507 4.470 -0.000 0.000 0.278 58 S C 1.014 175.544 174.600 -0.117 0.000 1.333 58 S CA 0.004 58.138 58.200 -0.109 0.000 1.048 58 S CB 0.790 63.962 63.200 -0.047 0.000 0.900 58 S HN 0.737 nan 8.310 nan 0.000 0.505 59 T N 1.566 116.068 114.554 -0.086 0.000 2.976 59 T HA 0.106 4.455 4.350 -0.000 0.000 0.257 59 T C 1.558 176.221 174.700 -0.062 0.000 1.051 59 T CA 0.340 62.393 62.100 -0.079 0.000 1.141 59 T CB -0.405 68.420 68.868 -0.072 0.000 0.881 59 T HN 0.636 nan 8.240 nan 0.000 0.461 60 E N 1.831 121.995 120.200 -0.060 0.000 2.077 60 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 60 E C 2.267 178.860 176.600 -0.012 0.000 0.989 60 E CA 2.017 58.382 56.400 -0.059 0.000 0.800 60 E CB -0.187 29.438 29.700 -0.124 0.000 0.746 60 E HN 0.783 nan 8.360 nan 0.000 0.452 61 T N -4.682 109.883 114.554 0.019 0.000 2.971 61 T HA 0.316 4.666 4.350 -0.000 0.000 0.252 61 T C 1.462 176.161 174.700 -0.002 0.000 1.022 61 T CA 0.902 63.023 62.100 0.034 0.000 0.980 61 T CB 0.742 69.658 68.868 0.081 0.000 1.044 61 T HN 0.241 nan 8.240 nan 0.000 0.501 62 G N 1.371 110.142 108.800 -0.050 0.000 2.205 62 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.261 62 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.261 62 G C 0.011 174.826 174.900 -0.141 0.000 0.980 62 G CA 0.188 45.228 45.100 -0.100 0.000 0.632 62 G HN 0.698 nan 8.290 nan 0.000 0.533 63 Q N -0.543 119.217 119.800 -0.066 0.000 2.395 63 Q HA 0.422 4.762 4.340 -0.000 0.000 0.271 63 Q C -0.428 175.506 176.000 -0.110 0.000 1.026 63 Q CA 0.207 56.004 55.803 -0.010 0.000 0.900 63 Q CB 0.454 29.204 28.738 0.020 0.000 1.266 63 Q HN 0.457 nan 8.270 nan 0.000 0.430 64 Y N 0.776 121.080 120.300 0.007 0.000 2.361 64 Y HA 0.276 4.826 4.550 -0.000 0.000 0.332 64 Y C -0.124 175.751 175.900 -0.042 0.000 1.101 64 Y CA -0.770 57.344 58.100 0.023 0.000 1.137 64 Y CB 0.991 39.493 38.460 0.070 0.000 1.207 64 Y HN 0.503 nan 8.280 nan 0.000 0.463 65 L N 3.406 124.717 121.223 0.146 0.000 2.360 65 L HA 0.645 4.985 4.340 -0.000 0.000 0.276 65 L C -0.258 176.706 176.870 0.157 0.000 1.121 65 L CA 0.418 55.313 54.840 0.090 0.000 0.845 65 L CB -0.178 41.932 42.059 0.085 0.000 1.143 65 L HN 0.759 nan 8.230 nan 0.000 0.452 69 T N -3.248 111.458 114.554 0.253 0.000 3.085 69 T HA 0.077 4.427 4.350 -0.000 0.000 0.263 69 T C 0.454 175.249 174.700 0.159 0.000 1.127 69 T CA 1.000 63.286 62.100 0.310 0.000 1.103 69 T CB -0.272 68.748 68.868 0.254 0.000 0.921 69 T HN 0.280 nan 8.240 nan 0.000 0.510 70 D N 0.886 121.290 120.400 0.007 0.000 2.349 70 D HA 0.293 4.933 4.640 -0.000 0.000 0.214 70 D C 1.683 177.732 176.300 -0.419 0.000 1.063 70 D CA 0.632 54.563 54.000 -0.114 0.000 0.847 70 D CB -0.079 40.675 40.800 -0.076 0.000 0.933 70 D HN 0.541 nan 8.370 nan 0.000 0.513 71 G N 0.641 109.112 108.800 -0.549 0.000 2.159 71 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 71 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 71 G C 0.289 175.008 174.900 -0.302 0.000 0.977 71 G CA -0.098 44.528 45.100 -0.790 0.000 0.652 71 G HN 0.348 nan 8.290 nan 0.000 0.531 72 L N 0.701 121.847 121.223 -0.128 0.000 2.367 72 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 72 L C 1.029 177.995 176.870 0.160 0.000 1.129 72 L CA -0.588 54.248 54.840 -0.006 0.000 0.839 72 L CB 0.891 42.947 42.059 -0.005 0.000 1.133 72 L HN 0.093 nan 8.230 nan 0.000 0.453 73 L N 4.574 125.888 121.223 0.153 0.000 2.326 73 L HA 0.368 4.708 4.340 -0.000 0.000 0.278 73 L C -0.516 176.520 176.870 0.278 0.000 1.092 73 L CA -0.404 54.563 54.840 0.211 0.000 0.810 73 L CB 0.745 42.864 42.059 0.100 0.000 1.153 73 L HN 0.476 nan 8.230 nan 0.000 0.439 74 Y N 0.478 120.829 120.300 0.084 0.000 2.715 74 Y HA 0.777 5.327 4.550 -0.000 0.000 0.331 74 Y C -0.053 175.897 175.900 0.083 0.000 1.197 74 Y CA -1.955 56.185 58.100 0.067 0.000 1.079 74 Y CB 1.146 39.641 38.460 0.059 0.000 1.298 74 Y HN 0.407 nan 8.280 nan 0.000 0.477 75 G N 1.145 109.992 108.800 0.079 0.000 2.607 75 G HA2 0.421 4.381 3.960 -0.000 0.000 0.332 75 G HA3 0.421 4.381 3.960 -0.000 0.000 0.332 75 G C -0.816 174.119 174.900 0.057 0.000 1.046 75 G CA -0.459 44.646 45.100 0.009 0.000 1.099 75 G HN 0.687 nan 8.290 nan 0.000 0.451 76 S N 1.582 117.240 115.700 -0.070 0.000 2.584 76 S HA 0.163 4.633 4.470 -0.000 0.000 0.273 76 S C 1.274 175.963 174.600 0.148 0.000 1.311 76 S CA -0.401 57.839 58.200 0.067 0.000 1.034 76 S CB 1.265 64.449 63.200 -0.027 0.000 0.939 76 S HN 0.636 nan 8.310 nan 0.000 0.513 77 Q N 1.216 121.110 119.800 0.158 0.000 2.402 77 Q HA 0.131 4.471 4.340 -0.000 0.000 0.206 77 Q C -0.174 175.930 176.000 0.172 0.000 0.919 77 Q CA 0.512 56.405 55.803 0.151 0.000 0.923 77 Q CB 0.529 29.332 28.738 0.110 0.000 1.048 77 Q HN 0.614 nan 8.270 nan 0.000 0.515 78 T N 2.244 116.875 114.554 0.128 0.000 2.863 78 T HA 0.306 4.656 4.350 -0.000 0.000 0.285 78 T C -2.738 171.901 174.700 -0.101 0.000 1.009 78 T CA -1.633 60.487 62.100 0.034 0.000 0.989 78 T CB 1.986 70.866 68.868 0.020 0.000 1.004 78 T HN -0.091 nan 8.240 nan 0.000 0.455 79 P HA 0.190 nan 4.420 nan 0.000 0.273 79 P C -0.865 176.340 177.300 -0.157 0.000 1.428 79 P CA -0.296 62.484 63.100 -0.534 0.000 0.995 79 P CB 0.011 31.149 31.700 -0.936 0.000 1.286 80 N N 1.579 120.234 118.700 -0.075 0.000 2.938 80 N HA 0.128 4.868 4.740 -0.000 0.000 0.335 80 N C 1.095 176.571 175.510 -0.056 0.000 1.358 80 N CA -0.752 52.276 53.050 -0.037 0.000 0.812 80 N CB 0.277 38.760 38.487 -0.007 0.000 1.233 80 N HN 0.191 nan 8.380 nan 0.000 0.593 81 E N -0.501 119.661 120.200 -0.063 0.000 2.106 81 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 81 E C 0.628 177.124 176.600 -0.172 0.000 0.984 81 E CA 0.909 57.244 56.400 -0.108 0.000 0.806 81 E CB -0.039 29.611 29.700 -0.083 0.000 0.750 81 E HN 0.591 nan 8.360 nan 0.000 0.458 82 E N -0.498 119.636 120.200 -0.109 0.000 2.516 82 E HA -0.097 4.253 4.350 -0.000 0.000 0.199 82 E C 1.625 178.057 176.600 -0.280 0.000 1.069 82 E CA 0.254 56.591 56.400 -0.105 0.000 0.876 82 E CB 0.132 29.900 29.700 0.113 0.000 0.843 82 E HN 0.382 nan 8.360 nan 0.000 0.530 83 C N 0.226 119.326 119.300 -0.334 0.000 2.674 83 C HA 0.187 4.647 4.460 -0.000 0.000 0.276 83 C C 1.122 175.643 174.990 -0.782 0.000 1.300 83 C CA -0.542 58.230 59.018 -0.410 0.000 1.732 83 C CB -0.370 27.288 27.740 -0.138 0.000 2.076 83 C HN 0.229 nan 8.230 nan 0.000 0.548 84 L N 1.551 122.284 121.223 -0.818 0.000 2.360 84 L HA 0.346 4.686 4.340 -0.000 0.000 0.276 84 L C -0.703 175.719 176.870 -0.746 0.000 1.121 84 L CA 0.532 54.884 54.840 -0.814 0.000 0.845 84 L CB 0.250 41.970 42.059 -0.565 0.000 1.143 84 L HN 0.137 nan 8.230 nan 0.000 0.452 85 F N 3.414 123.280 119.950 -0.140 0.000 2.563 85 F HA 0.506 5.033 4.527 0.000 0.000 0.316 85 F C -0.261 175.544 175.800 0.009 0.000 1.076 85 F CA -0.727 57.269 58.000 -0.007 0.000 0.921 85 F CB 1.439 40.503 39.000 0.106 0.000 1.209 85 F HN 0.107 nan 8.300 nan 0.000 0.462 86 L N 2.196 123.538 121.223 0.199 0.000 2.276 86 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 86 L C 0.042 176.961 176.870 0.082 0.000 1.061 86 L CA -0.274 54.626 54.840 0.098 0.000 0.807 86 L CB 1.094 43.178 42.059 0.042 0.000 1.177 86 L HN 0.619 nan 8.230 nan 0.000 0.429 87 E N 4.559 124.768 120.200 0.015 0.000 2.174 87 E HA 0.341 4.691 4.350 -0.000 0.000 0.282 87 E C -0.976 175.552 176.600 -0.120 0.000 0.992 87 E CA -0.800 55.492 56.400 -0.180 0.000 0.803 87 E CB 0.783 30.360 29.700 -0.206 0.000 1.090 87 E HN 0.377 nan 8.360 nan 0.000 0.396 88 R N 3.689 124.107 120.500 -0.137 0.000 2.621 88 R HA 0.301 4.641 4.340 -0.000 0.000 0.292 88 R C -0.825 175.441 176.300 -0.057 0.000 0.969 88 R CA -1.157 54.917 56.100 -0.043 0.000 0.887 88 R CB 1.114 31.440 30.300 0.044 0.000 1.180 88 R HN 0.478 nan 8.270 nan 0.000 0.450 89 L N 3.898 125.106 121.223 -0.025 0.000 2.401 89 L HA 0.134 4.474 4.340 -0.000 0.000 0.283 89 L C 1.152 178.018 176.870 -0.007 0.000 1.151 89 L CA 0.503 55.337 54.840 -0.009 0.000 0.942 89 L CB 0.245 42.305 42.059 0.001 0.000 1.283 89 L HN 0.454 nan 8.230 nan 0.000 0.442 90 E N 1.972 122.158 120.200 -0.023 0.000 2.208 90 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 90 E C 0.217 176.790 176.600 -0.045 0.000 0.988 90 E CA 0.758 57.110 56.400 -0.079 0.000 0.828 90 E CB 0.341 29.929 29.700 -0.187 0.000 0.763 90 E HN 0.581 nan 8.360 nan 0.000 0.478 91 E N -0.662 119.552 120.200 0.022 0.000 2.416 91 E HA 0.230 4.580 4.350 -0.000 0.000 0.273 91 E C 0.255 176.842 176.600 -0.021 0.000 0.935 91 E CA -0.488 55.934 56.400 0.037 0.000 0.784 91 E CB 0.880 30.696 29.700 0.193 0.000 1.301 91 E HN -0.098 nan 8.360 nan 0.000 0.454 92 N N -0.366 118.230 118.700 -0.172 0.000 2.430 92 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 92 N C 0.842 176.143 175.510 -0.348 0.000 1.032 92 N CA 1.340 54.201 53.050 -0.315 0.000 0.893 92 N CB -0.052 38.146 38.487 -0.482 0.000 0.957 92 N HN 0.401 nan 8.380 nan 0.000 0.442 93 H N -2.876 116.191 119.070 -0.006 0.000 3.091 93 H HA 0.193 4.749 4.556 -0.000 0.000 0.249 93 H C -0.490 174.709 175.328 -0.215 0.000 0.985 93 H CA -0.423 55.519 56.048 -0.176 0.000 1.177 93 H CB 0.475 30.012 29.762 -0.375 0.000 1.456 93 H HN 0.068 nan 8.280 nan 0.000 0.467 94 Y N 1.334 121.701 120.300 0.112 0.000 2.334 94 Y HA 0.312 4.862 4.550 -0.000 0.000 0.328 94 Y C 0.237 176.174 175.900 0.061 0.000 1.130 94 Y CA -1.142 57.021 58.100 0.105 0.000 1.163 94 Y CB 0.648 39.137 38.460 0.049 0.000 1.207 94 Y HN 0.062 nan 8.280 nan 0.000 0.471 95 N N 0.821 119.683 118.700 0.270 0.000 2.417 95 N HA 0.434 5.174 4.740 -0.000 0.000 0.300 95 N C -0.922 174.657 175.510 0.116 0.000 1.102 95 N CA -0.535 52.561 53.050 0.077 0.000 0.886 95 N CB 1.782 40.245 38.487 -0.039 0.000 1.203 95 N HN 0.694 nan 8.380 nan 0.000 0.496 96 T N -0.828 113.688 114.554 -0.064 0.000 2.829 96 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 96 T C -0.915 173.766 174.700 -0.032 0.000 0.999 96 T CA -0.589 61.579 62.100 0.114 0.000 0.983 96 T CB 0.601 69.529 68.868 0.100 0.000 0.968 96 T HN 0.233 nan 8.240 nan 0.000 0.446 97 Y N 2.100 122.563 120.300 0.271 0.000 2.388 97 Y HA 0.546 5.096 4.550 -0.000 0.000 0.328 97 Y C 0.068 176.063 175.900 0.159 0.000 0.963 97 Y CA -1.390 56.779 58.100 0.115 0.000 1.240 97 Y CB 1.055 39.411 38.460 -0.174 0.000 1.118 97 Y HN 0.712 nan 8.280 nan 0.000 0.484 98 I N 2.283 122.965 120.570 0.187 0.000 2.392 98 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 98 I C 0.266 176.550 176.117 0.279 0.000 0.985 98 I CA -0.499 60.758 61.300 -0.072 0.000 1.221 98 I CB 1.133 38.782 38.000 -0.585 0.000 1.366 98 I HN 0.573 nan 8.210 nan 0.000 0.467 99 S N 6.712 122.639 115.700 0.379 0.000 2.509 99 S HA -0.020 4.450 4.470 -0.000 0.000 0.287 99 S C 1.152 175.824 174.600 0.121 0.000 1.248 99 S CA 0.100 58.550 58.200 0.417 0.000 1.089 99 S CB 0.331 63.850 63.200 0.532 0.000 0.900 99 S HN 0.826 nan 8.310 nan 0.000 0.496 100 K N 4.520 124.913 120.400 -0.012 0.000 2.097 100 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 100 K C 2.090 178.629 176.600 -0.102 0.000 1.050 100 K CA 1.240 57.487 56.287 -0.067 0.000 0.938 100 K CB -0.146 32.289 32.500 -0.108 0.000 0.718 100 K HN 0.722 nan 8.250 nan 0.000 0.442 101 K N 0.064 120.368 120.400 -0.160 0.000 1.973 101 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 101 K C 1.355 177.799 176.600 -0.259 0.000 1.047 101 K CA 1.447 57.580 56.287 -0.257 0.000 0.937 101 K CB -0.146 32.114 32.500 -0.400 0.000 0.721 101 K HN 0.318 nan 8.250 nan 0.000 0.440 102 H N 0.226 119.275 119.070 -0.036 0.000 2.607 102 H HA 0.128 4.684 4.556 0.000 0.000 0.288 102 H C 1.456 176.673 175.328 -0.184 0.000 1.058 102 H CA 0.465 56.421 56.048 -0.152 0.000 1.178 102 H CB 0.114 29.844 29.762 -0.054 0.000 1.340 102 H HN 0.364 nan 8.280 nan 0.000 0.591 103 A N 1.840 124.638 122.820 -0.035 0.000 1.873 103 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 103 A C 2.405 179.928 177.584 -0.102 0.000 1.193 103 A CA 1.854 53.849 52.037 -0.070 0.000 0.629 103 A CB -0.277 18.683 19.000 -0.067 0.000 0.826 103 A HN 0.550 nan 8.150 nan 0.000 0.447 104 E N 0.662 120.798 120.200 -0.108 0.000 2.233 104 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 104 E C 1.318 177.837 176.600 -0.135 0.000 1.004 104 E CA 1.788 58.126 56.400 -0.104 0.000 0.819 104 E CB -0.408 29.233 29.700 -0.098 0.000 0.738 104 E HN 0.694 nan 8.360 nan 0.000 0.478 105 K N 0.485 120.730 120.400 -0.259 0.000 2.444 105 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 105 K C 0.122 176.615 176.600 -0.178 0.000 1.024 105 K CA 0.417 56.476 56.287 -0.380 0.000 1.077 105 K CB -0.247 31.637 32.500 -1.026 0.000 0.833 105 K HN 0.142 nan 8.250 nan 0.000 0.517 106 N N 0.610 119.282 118.700 -0.047 0.000 2.727 106 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 106 N C -1.716 174.035 175.510 0.402 0.000 1.040 106 N CA 0.174 53.308 53.050 0.140 0.000 0.712 106 N CB -0.518 38.166 38.487 0.327 0.000 0.912 106 N HN 0.189 nan 8.380 nan 0.000 0.545 107 W N 1.458 122.798 121.300 0.066 0.000 2.294 107 W HA 0.484 5.144 4.660 -0.000 0.000 0.314 107 W C -0.076 176.527 176.519 0.140 0.000 1.044 107 W CA -0.638 56.804 57.345 0.161 0.000 1.284 107 W CB -0.146 29.380 29.460 0.109 0.000 1.231 107 W HN 0.051 nan 8.180 nan 0.000 0.419 108 F N 1.083 121.219 119.950 0.310 0.000 2.525 108 F HA 0.577 5.104 4.527 0.000 0.000 0.346 108 F C 0.422 176.305 175.800 0.138 0.000 1.072 108 F CA -1.354 56.777 58.000 0.218 0.000 1.033 108 F CB 0.398 39.498 39.000 0.165 0.000 1.324 108 F HN -0.268 nan 8.300 nan 0.000 0.491 109 V N 0.884 120.993 119.914 0.324 0.000 2.432 109 V HA 0.785 4.905 4.120 -0.000 0.000 0.275 109 V C 0.158 176.467 176.094 0.358 0.000 1.043 109 V CA -0.468 61.922 62.300 0.150 0.000 0.925 109 V CB 0.355 32.079 31.823 -0.165 0.000 0.985 109 V HN 0.874 nan 8.190 nan 0.000 0.466 110 G N 3.866 112.811 108.800 0.241 0.000 2.742 110 G HA2 0.670 4.630 3.960 -0.000 0.000 0.296 110 G HA3 0.670 4.630 3.960 -0.000 0.000 0.296 110 G C -1.644 173.289 174.900 0.055 0.000 1.436 110 G CA -0.791 44.392 45.100 0.138 0.000 0.928 110 G HN 0.594 nan 8.290 nan 0.000 0.520 111 L N 1.199 122.378 121.223 -0.074 0.000 2.329 111 L HA 0.479 4.819 4.340 -0.000 0.000 0.279 111 L C 0.476 177.229 176.870 -0.196 0.000 1.014 111 L CA -0.957 53.819 54.840 -0.107 0.000 0.814 111 L CB 2.142 44.134 42.059 -0.112 0.000 1.257 111 L HN 0.421 nan 8.230 nan 0.000 0.424 112 K N 1.553 121.854 120.400 -0.164 0.000 2.230 112 K HA 0.089 4.409 4.320 -0.000 0.000 0.253 112 K C 0.816 177.267 176.600 -0.248 0.000 1.008 112 K CA -0.207 55.979 56.287 -0.168 0.000 0.910 112 K CB 0.821 33.249 32.500 -0.119 0.000 0.994 112 K HN 0.438 nan 8.250 nan 0.000 0.495 113 K N 1.197 121.474 120.400 -0.205 0.000 2.057 113 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 113 K C 1.306 177.772 176.600 -0.223 0.000 1.049 113 K CA 1.674 57.833 56.287 -0.214 0.000 0.931 113 K CB -0.178 32.245 32.500 -0.130 0.000 0.714 113 K HN 0.581 nan 8.250 nan 0.000 0.440 114 N N 0.048 118.660 118.700 -0.146 0.000 2.567 114 N HA -0.053 4.687 4.740 -0.000 0.000 0.195 114 N C 1.036 176.495 175.510 -0.086 0.000 1.242 114 N CA 1.202 54.207 53.050 -0.074 0.000 0.884 114 N CB 0.284 38.749 38.487 -0.037 0.000 1.007 114 N HN 0.332 nan 8.380 nan 0.000 0.450 115 G N -0.716 107.896 108.800 -0.313 0.000 2.417 115 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.233 115 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.233 115 G C 0.253 175.100 174.900 -0.087 0.000 1.103 115 G CA 0.365 45.300 45.100 -0.275 0.000 0.647 115 G HN 0.528 nan 8.290 nan 0.000 0.512 116 S N 1.110 116.780 115.700 -0.050 0.000 2.560 116 S HA 0.337 4.807 4.470 -0.000 0.000 0.276 116 S C 1.324 175.905 174.600 -0.032 0.000 1.350 116 S CA 0.179 58.366 58.200 -0.022 0.000 1.024 116 S CB 0.367 63.554 63.200 -0.022 0.000 0.864 116 S HN 1.583 nan 8.310 nan 0.000 0.536 117 C N 1.453 120.748 119.300 -0.008 0.000 2.637 117 C HA 0.545 5.005 4.460 -0.000 0.000 0.418 117 C C 0.304 175.280 174.990 -0.024 0.000 1.319 117 C CA -1.163 57.853 59.018 -0.002 0.000 1.949 117 C CB -0.879 26.872 27.740 0.017 0.000 2.639 117 C HN 0.834 nan 8.230 nan 0.000 0.594 118 K N 2.637 123.022 120.400 -0.026 0.000 2.285 118 K HA 0.249 4.569 4.320 -0.000 0.000 0.286 118 K C 0.408 176.976 176.600 -0.053 0.000 1.072 118 K CA -0.107 56.154 56.287 -0.042 0.000 0.913 118 K CB 0.394 32.868 32.500 -0.044 0.000 1.067 118 K HN 0.758 nan 8.250 nan 0.000 0.479 119 R N 2.581 123.027 120.500 -0.089 0.000 2.640 119 R HA -0.049 4.291 4.340 -0.000 0.000 0.270 119 R C 1.385 177.531 176.300 -0.256 0.000 1.024 119 R CA 0.515 56.514 56.100 -0.167 0.000 1.085 119 R CB 0.478 30.668 30.300 -0.184 0.000 0.963 119 R HN 1.025 nan 8.270 nan 0.000 0.426 120 G N 4.792 113.328 108.800 -0.440 0.000 2.649 120 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 120 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 120 G C -0.716 173.668 174.900 -0.861 0.000 1.189 120 G CA 0.671 45.348 45.100 -0.705 0.000 0.777 120 G HN 0.552 nan 8.290 nan 0.000 0.602 121 P HA -0.085 nan 4.420 nan 0.000 0.221 121 P C 1.324 178.655 177.300 0.052 0.000 1.145 121 P CA 1.070 64.090 63.100 -0.134 0.000 0.795 121 P CB -0.051 31.613 31.700 -0.060 0.000 0.775 122 R N -0.166 120.307 120.500 -0.044 0.000 2.317 122 R HA 0.100 4.440 4.340 -0.000 0.000 0.208 122 R C 1.166 177.501 176.300 0.059 0.000 0.914 122 R CA 0.350 56.457 56.100 0.012 0.000 1.060 122 R CB -0.053 30.229 30.300 -0.030 0.000 1.015 122 R HN 0.299 nan 8.270 nan 0.000 0.498 123 T N -2.167 112.455 114.554 0.114 0.000 2.944 123 T HA 0.317 4.667 4.350 -0.000 0.000 0.284 123 T C -0.527 174.382 174.700 0.348 0.000 1.010 123 T CA -0.587 61.613 62.100 0.166 0.000 1.025 123 T CB 2.211 71.174 68.868 0.158 0.000 1.079 123 T HN 0.172 nan 8.240 nan 0.000 0.516 124 H N 0.238 119.390 119.070 0.136 0.000 3.037 124 H HA 0.186 4.742 4.556 -0.000 0.000 0.336 124 H C -1.768 173.575 175.328 0.025 0.000 1.323 124 H CA -0.765 55.416 56.048 0.223 0.000 1.159 124 H CB 1.487 31.352 29.762 0.172 0.000 1.882 124 H HN 0.786 nan 8.280 nan 0.000 0.535 125 Y N 1.982 121.924 120.300 -0.597 0.000 2.717 125 Y HA 0.199 4.749 4.550 -0.000 0.000 0.330 125 Y C 1.259 176.920 175.900 -0.398 0.000 1.217 125 Y CA 2.481 60.246 58.100 -0.557 0.000 1.506 125 Y CB -0.050 38.194 38.460 -0.361 0.000 1.268 125 Y HN 0.926 nan 8.280 nan 0.000 0.561 126 G N 3.636 112.181 108.800 -0.425 0.000 2.213 126 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.226 126 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.226 126 G C 0.045 174.819 174.900 -0.209 0.000 0.992 126 G CA -0.000 44.974 45.100 -0.209 0.000 0.632 126 G HN 0.639 nan 8.290 nan 0.000 0.511 127 Q N 0.233 119.885 119.800 -0.246 0.000 2.340 127 Q HA 0.487 4.827 4.340 -0.000 0.000 0.249 127 Q C 1.187 177.020 176.000 -0.279 0.000 0.957 127 Q CA -0.047 55.633 55.803 -0.206 0.000 0.882 127 Q CB 0.935 29.570 28.738 -0.171 0.000 1.235 127 Q HN 0.311 nan 8.270 nan 0.000 0.439 128 K N 0.976 121.225 120.400 -0.251 0.000 2.217 128 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 128 K C 1.611 177.996 176.600 -0.358 0.000 1.051 128 K CA 0.970 57.072 56.287 -0.308 0.000 0.952 128 K CB 0.023 32.367 32.500 -0.259 0.000 0.736 128 K HN 0.655 nan 8.250 nan 0.000 0.453 129 A N 1.452 124.088 122.820 -0.307 0.000 2.216 129 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 129 A C 1.830 179.177 177.584 -0.395 0.000 1.160 129 A CA 0.889 52.729 52.037 -0.329 0.000 0.725 129 A CB -0.679 18.188 19.000 -0.222 0.000 0.784 129 A HN 0.493 nan 8.150 nan 0.000 0.472 130 I N -4.550 115.784 120.570 -0.393 0.000 4.139 130 I HA 0.366 4.536 4.170 -0.000 0.000 0.335 130 I C -0.153 175.768 176.117 -0.325 0.000 1.327 130 I CA -0.299 60.804 61.300 -0.329 0.000 1.112 130 I CB 0.161 37.927 38.000 -0.389 0.000 1.058 130 I HN -0.073 nan 8.210 nan 0.000 0.396 131 L N 2.643 123.605 121.223 -0.435 0.000 2.325 131 L HA 0.360 4.700 4.340 -0.000 0.000 0.284 131 L C -0.968 175.731 176.870 -0.286 0.000 1.089 131 L CA 0.017 54.673 54.840 -0.308 0.000 0.836 131 L CB 0.325 42.082 42.059 -0.503 0.000 1.184 131 L HN 0.072 nan 8.230 nan 0.000 0.444 132 F N 3.623 123.686 119.950 0.189 0.000 2.522 132 F HA 0.497 5.024 4.527 0.000 0.000 0.324 132 F C -0.170 175.858 175.800 0.381 0.000 1.077 132 F CA -0.767 57.390 58.000 0.262 0.000 0.944 132 F CB 1.908 41.074 39.000 0.277 0.000 1.175 132 F HN 0.165 nan 8.300 nan 0.000 0.468 133 L N 6.000 127.554 121.223 0.553 0.000 2.305 133 L HA 0.581 4.921 4.340 -0.000 0.000 0.284 133 L C -2.421 174.632 176.870 0.306 0.000 1.013 133 L CA -2.509 52.518 54.840 0.313 0.000 0.819 133 L CB 1.354 43.545 42.059 0.220 0.000 1.227 133 L HN 0.207 nan 8.230 nan 0.000 0.417 134 P HA 0.043 nan 4.420 nan 0.000 0.264 134 P C -0.718 176.654 177.300 0.120 0.000 1.537 134 P CA -0.308 62.895 63.100 0.172 0.000 1.189 134 P CB 0.265 32.049 31.700 0.140 0.000 1.687 135 L N 6.421 127.738 121.223 0.156 0.000 2.290 135 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 135 L C -2.549 174.338 176.870 0.029 0.000 1.078 135 L CA -2.412 52.486 54.840 0.097 0.000 0.815 135 L CB 0.197 42.361 42.059 0.174 0.000 1.162 135 L HN 0.067 nan 8.230 nan 0.000 0.435 136 P HA 0.347 nan 4.420 nan 0.000 0.273 136 P C -1.201 176.058 177.300 -0.068 0.000 1.250 136 P CA -0.201 62.881 63.100 -0.031 0.000 0.793 136 P CB 1.181 32.865 31.700 -0.026 0.000 1.011 137 V N 0.000 119.872 119.914 -0.070 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 137 V CB 0.000 31.750 31.823 -0.121 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556