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 3fbb_1_E DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.931 174.900 0.051 0.000 0.946 0 G CA 0.000 45.122 45.100 0.036 0.000 0.502 1 L N 1.506 122.758 121.223 0.048 0.000 2.540 1 L HA 0.430 4.768 4.340 -0.003 0.000 0.276 1 L C 0.312 177.222 176.870 0.067 0.000 1.212 1 L CA 1.071 55.948 54.840 0.062 0.000 0.893 1 L CB 0.662 42.750 42.059 0.048 0.000 1.138 1 L HN 0.350 nan 8.230 nan 0.000 0.491 2 Q N 4.206 124.060 119.800 0.090 0.000 2.456 2 Q HA 0.575 4.914 4.340 -0.003 0.000 0.284 2 Q C -1.182 174.867 176.000 0.083 0.000 1.061 2 Q CA -1.044 54.805 55.803 0.076 0.000 0.799 2 Q CB 2.508 31.287 28.738 0.069 0.000 1.445 2 Q HN 0.508 nan 8.270 nan 0.000 0.411 3 R N 0.418 120.954 120.500 0.060 0.000 2.711 3 R HA 0.681 5.019 4.340 -0.003 0.000 0.284 3 R C -0.777 175.551 176.300 0.046 0.000 0.968 3 R CA -0.635 55.498 56.100 0.055 0.000 0.924 3 R CB 2.276 32.597 30.300 0.035 0.000 1.162 3 R HN 0.547 nan 8.270 nan 0.000 0.465 4 T N 1.327 115.910 114.554 0.048 0.000 2.883 4 T HA 0.471 4.820 4.350 -0.003 0.000 0.301 4 T C -1.620 173.130 174.700 0.083 0.000 1.158 4 T CA -0.689 61.440 62.100 0.049 0.000 1.007 4 T CB 1.586 70.448 68.868 -0.010 0.000 1.186 4 T HN 0.407 nan 8.240 nan 0.000 0.499 5 L N 4.118 125.415 121.223 0.123 0.000 2.307 5 L HA 0.867 5.205 4.340 -0.003 0.000 0.284 5 L C -1.222 175.757 176.870 0.183 0.000 1.023 5 L CA -0.360 54.580 54.840 0.167 0.000 0.810 5 L CB 1.362 43.585 42.059 0.273 0.000 1.231 5 L HN 0.466 nan 8.230 nan 0.000 0.423 6 V N 6.090 126.091 119.914 0.145 0.000 2.604 6 V HA 0.478 4.596 4.120 -0.003 0.000 0.305 6 V C -0.250 175.870 176.094 0.043 0.000 1.043 6 V CA -0.573 61.817 62.300 0.150 0.000 0.888 6 V CB 1.918 33.887 31.823 0.243 0.000 0.995 6 V HN 0.622 nan 8.190 nan 0.000 0.429 7 L N 5.375 126.622 121.223 0.040 0.000 2.317 7 L HA 0.610 4.948 4.340 -0.003 0.000 0.281 7 L C -0.651 176.219 176.870 -0.001 0.000 1.024 7 L CA -0.536 54.222 54.840 -0.136 0.000 0.810 7 L CB 1.956 43.795 42.059 -0.366 0.000 1.240 7 L HN 0.463 nan 8.230 nan 0.000 0.427 8 I N 3.348 123.926 120.570 0.015 0.000 2.304 8 I HA 0.212 4.381 4.170 -0.003 0.000 0.291 8 I C 0.177 176.369 176.117 0.125 0.000 1.018 8 I CA -0.311 61.035 61.300 0.077 0.000 1.260 8 I CB 0.964 39.005 38.000 0.069 0.000 1.390 8 I HN 0.527 nan 8.210 nan 0.000 0.475 9 K N 7.233 127.701 120.400 0.114 0.000 2.107 9 K HA 0.255 4.574 4.320 -0.003 0.000 0.251 9 K C -1.676 175.024 176.600 0.166 0.000 1.012 9 K CA -1.362 54.979 56.287 0.089 0.000 0.920 9 K CB 0.433 33.042 32.500 0.182 0.000 1.033 9 K HN 0.204 nan 8.250 nan 0.000 0.478 10 P HA -0.220 nan 4.420 nan 0.000 0.218 10 P C 0.460 177.892 177.300 0.219 0.000 1.148 10 P CA 1.349 64.469 63.100 0.033 0.000 0.822 10 P CB 0.065 31.563 31.700 -0.336 0.000 0.784 11 D N -0.376 120.199 120.400 0.292 0.000 2.219 11 D HA -0.120 4.519 4.640 -0.003 0.000 0.205 11 D C 1.703 178.113 176.300 0.184 0.000 0.970 11 D CA 1.317 55.496 54.000 0.299 0.000 0.851 11 D CB -0.954 40.053 40.800 0.344 0.000 0.943 11 D HN 0.124 nan 8.370 nan 0.000 0.488 12 A N 0.134 123.042 122.820 0.147 0.000 1.930 12 A HA -0.008 4.310 4.320 -0.003 0.000 0.217 12 A C 2.014 179.548 177.584 -0.082 0.000 1.175 12 A CA 0.712 52.743 52.037 -0.009 0.000 0.627 12 A CB -0.942 17.992 19.000 -0.110 0.000 0.815 12 A HN 0.180 nan 8.150 nan 0.000 0.443 13 F N -0.146 119.842 119.950 0.063 0.000 2.113 13 F HA -0.091 4.437 4.527 0.002 0.000 0.297 13 F C 2.362 178.197 175.800 0.058 0.000 1.103 13 F CA 1.540 59.579 58.000 0.065 0.000 1.248 13 F CB -0.471 38.572 39.000 0.073 0.000 0.999 13 F HN 0.248 nan 8.300 nan 0.000 0.475 14 E N 0.890 121.239 120.200 0.248 0.000 2.097 14 E HA -0.213 4.135 4.350 -0.003 0.000 0.196 14 E C 1.744 178.408 176.600 0.105 0.000 1.000 14 E CA 1.622 58.116 56.400 0.157 0.000 0.804 14 E CB -0.131 29.657 29.700 0.148 0.000 0.740 14 E HN 0.291 nan 8.360 nan 0.000 0.454 15 R N -0.841 119.710 120.500 0.083 0.000 2.362 15 R HA 0.264 4.602 4.340 -0.003 0.000 0.227 15 R C -0.062 176.252 176.300 0.023 0.000 0.905 15 R CA 0.629 56.757 56.100 0.048 0.000 1.067 15 R CB 0.410 30.734 30.300 0.041 0.000 1.078 15 R HN -0.053 nan 8.270 nan 0.000 0.516 16 S N 0.720 116.429 115.700 0.016 0.000 3.682 16 S HA -0.128 4.340 4.470 -0.003 0.000 0.354 16 S C 0.454 175.026 174.600 -0.047 0.000 1.034 16 S CA 0.437 58.627 58.200 -0.016 0.000 1.084 16 S CB -1.385 61.820 63.200 0.008 0.000 0.903 16 S HN 0.405 nan 8.310 nan 0.000 0.470 17 L N -0.549 120.628 121.223 -0.076 0.000 2.728 17 L HA 0.150 4.488 4.340 -0.003 0.000 0.238 17 L C 1.966 178.765 176.870 -0.117 0.000 1.143 17 L CA -0.044 54.752 54.840 -0.072 0.000 0.937 17 L CB 0.092 42.126 42.059 -0.042 0.000 1.225 17 L HN 0.330 nan 8.230 nan 0.000 0.507 18 V N 0.866 120.652 119.914 -0.213 0.000 2.252 18 V HA -0.366 3.753 4.120 -0.003 0.000 0.249 18 V C 2.760 178.781 176.094 -0.122 0.000 1.056 18 V CA 2.347 64.485 62.300 -0.269 0.000 1.022 18 V CB -0.730 30.815 31.823 -0.463 0.000 0.641 18 V HN 0.567 nan 8.190 nan 0.000 0.445 19 A N -0.141 122.628 122.820 -0.086 0.000 1.930 19 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 19 A C 2.190 179.760 177.584 -0.023 0.000 1.175 19 A CA 1.911 53.926 52.037 -0.037 0.000 0.627 19 A CB -0.510 18.474 19.000 -0.027 0.000 0.815 19 A HN 0.633 nan 8.150 nan 0.000 0.443 20 E N 0.448 120.629 120.200 -0.032 0.000 2.077 20 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 20 E C 1.623 178.213 176.600 -0.017 0.000 0.989 20 E CA 1.704 58.091 56.400 -0.021 0.000 0.800 20 E CB -0.410 29.276 29.700 -0.023 0.000 0.746 20 E HN 0.641 nan 8.360 nan 0.000 0.452 21 I N -0.108 120.448 120.570 -0.023 0.000 2.163 21 I HA -0.238 3.931 4.170 -0.003 0.000 0.240 21 I C 2.543 178.664 176.117 0.006 0.000 1.081 21 I CA 1.254 62.546 61.300 -0.013 0.000 1.353 21 I CB -0.275 37.716 38.000 -0.016 0.000 1.054 21 I HN 0.179 nan 8.210 nan 0.000 0.407 22 M N 0.360 119.977 119.600 0.028 0.000 2.213 22 M HA -0.115 4.363 4.480 -0.003 0.000 0.263 22 M C 2.335 178.666 176.300 0.052 0.000 1.062 22 M CA 1.824 57.173 55.300 0.082 0.000 1.105 22 M CB -0.819 31.845 32.600 0.108 0.000 1.385 22 M HN 0.397 nan 8.290 nan 0.000 0.417 23 G N 0.363 109.177 108.800 0.024 0.000 2.418 23 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.217 23 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.217 23 G C 1.624 176.526 174.900 0.004 0.000 1.158 23 G CA 0.623 45.732 45.100 0.015 0.000 0.771 23 G HN 0.375 nan 8.290 nan 0.000 0.545 24 R N -0.220 120.277 120.500 -0.006 0.000 2.120 24 R HA 0.095 4.434 4.340 -0.003 0.000 0.234 24 R C 2.484 178.773 176.300 -0.017 0.000 1.123 24 R CA 0.898 56.991 56.100 -0.011 0.000 0.975 24 R CB -0.251 30.039 30.300 -0.016 0.000 0.866 24 R HN 0.415 nan 8.270 nan 0.000 0.446 25 I N -0.104 120.435 120.570 -0.052 0.000 2.333 25 I HA -0.169 3.999 4.170 -0.003 0.000 0.246 25 I C 2.414 178.515 176.117 -0.026 0.000 1.106 25 I CA 0.948 62.179 61.300 -0.115 0.000 1.411 25 I CB -0.262 37.493 38.000 -0.407 0.000 1.082 25 I HN 0.229 nan 8.210 nan 0.000 0.420 26 E N 1.793 121.993 120.200 -0.001 0.000 2.077 26 E HA -0.240 4.109 4.350 -0.003 0.000 0.193 26 E C 1.989 178.597 176.600 0.012 0.000 0.989 26 E CA 1.298 57.721 56.400 0.039 0.000 0.800 26 E CB 0.136 29.869 29.700 0.056 0.000 0.746 26 E HN 0.359 nan 8.360 nan 0.000 0.452 27 K N 0.079 120.481 120.400 0.004 0.000 2.439 27 K HA -0.113 4.205 4.320 -0.003 0.000 0.197 27 K C 1.797 178.383 176.600 -0.024 0.000 1.041 27 K CA 0.692 56.973 56.287 -0.010 0.000 0.970 27 K CB 0.087 32.584 32.500 -0.006 0.000 0.773 27 K HN -0.120 nan 8.250 nan 0.000 0.479 28 K N 1.053 121.448 120.400 -0.008 0.000 2.444 28 K HA 0.013 4.331 4.320 -0.003 0.000 0.193 28 K C 0.049 176.518 176.600 -0.218 0.000 1.024 28 K CA 0.354 56.622 56.287 -0.032 0.000 1.077 28 K CB -0.145 32.428 32.500 0.122 0.000 0.833 28 K HN 0.133 nan 8.250 nan 0.000 0.517 29 N N -0.838 117.754 118.700 -0.180 0.000 2.926 29 N HA -0.177 4.562 4.740 -0.003 0.000 0.249 29 N C -1.191 174.096 175.510 -0.371 0.000 1.100 29 N CA -0.048 52.852 53.050 -0.250 0.000 0.777 29 N CB -1.073 37.249 38.487 -0.274 0.000 1.112 29 N HN 0.061 nan 8.380 nan 0.000 0.552 30 F N 1.296 121.210 119.950 -0.060 0.000 2.375 30 F HA 0.422 4.946 4.527 -0.005 0.000 0.333 30 F C 0.943 176.788 175.800 0.074 0.000 1.104 30 F CA -0.037 57.942 58.000 -0.035 0.000 1.149 30 F CB 0.788 39.689 39.000 -0.165 0.000 1.190 30 F HN -0.253 nan 8.300 nan 0.000 0.533 31 K N 3.407 124.018 120.400 0.352 0.000 2.244 31 K HA 0.452 4.770 4.320 -0.003 0.000 0.260 31 K C -0.552 176.236 176.600 0.313 0.000 0.951 31 K CA -0.506 55.942 56.287 0.268 0.000 0.826 31 K CB 2.099 34.681 32.500 0.137 0.000 1.108 31 K HN 0.555 nan 8.250 nan 0.000 0.433 32 I N 2.436 123.121 120.570 0.192 0.000 2.533 32 I HA -0.073 4.095 4.170 -0.003 0.000 0.284 32 I C 1.289 177.371 176.117 -0.059 0.000 1.109 32 I CA -0.015 61.247 61.300 -0.063 0.000 1.412 32 I CB 0.653 38.602 38.000 -0.085 0.000 1.396 32 I HN 0.291 nan 8.210 nan 0.000 0.543 33 V N 4.311 124.143 119.914 -0.136 0.000 3.151 33 V HA 0.084 4.203 4.120 -0.003 0.000 0.241 33 V C 0.466 176.457 176.094 -0.172 0.000 1.173 33 V CA 0.849 63.081 62.300 -0.113 0.000 1.154 33 V CB 0.723 32.488 31.823 -0.096 0.000 0.898 33 V HN 0.901 nan 8.190 nan 0.000 0.473 34 S N -0.659 114.859 115.700 -0.305 0.000 2.596 34 S HA 0.773 5.242 4.470 -0.003 0.000 0.270 34 S C -1.000 173.437 174.600 -0.273 0.000 1.155 34 S CA -0.610 57.413 58.200 -0.294 0.000 0.827 34 S CB 2.652 65.611 63.200 -0.402 0.000 1.130 34 S HN 0.139 nan 8.310 nan 0.000 0.467 35 M N 1.071 120.726 119.600 0.092 0.000 2.365 35 M HA 0.527 5.006 4.480 -0.003 0.000 0.288 35 M C -2.436 174.057 176.300 0.323 0.000 1.152 35 M CA -0.251 55.188 55.300 0.231 0.000 0.948 35 M CB 1.957 34.591 32.600 0.056 0.000 1.729 35 M HN 0.880 nan 8.290 nan 0.000 0.487 36 K N 3.086 123.669 120.400 0.304 0.000 2.427 36 K HA 0.540 4.859 4.320 -0.003 0.000 0.252 36 K C -1.823 174.754 176.600 -0.037 0.000 0.931 36 K CA -0.547 55.729 56.287 -0.018 0.000 0.793 36 K CB 2.738 35.063 32.500 -0.292 0.000 1.211 36 K HN 0.553 nan 8.250 nan 0.000 0.426 37 F N 2.503 122.270 119.950 -0.305 0.000 2.420 37 F HA 0.498 5.023 4.527 -0.003 0.000 0.342 37 F C -1.472 174.071 175.800 -0.428 0.000 1.113 37 F CA -0.538 57.342 58.000 -0.200 0.000 1.059 37 F CB 0.716 39.663 39.000 -0.089 0.000 1.128 37 F HN 0.463 nan 8.300 nan 0.000 0.475 38 W N 5.477 126.203 121.300 -0.957 0.000 2.424 38 W HA 0.335 4.992 4.660 -0.004 0.000 0.318 38 W C 1.016 176.869 176.519 -1.110 0.000 1.016 38 W CA -0.584 56.298 57.345 -0.772 0.000 1.268 38 W CB 1.464 30.689 29.460 -0.393 0.000 1.297 38 W HN 0.643 nan 8.180 nan 0.000 0.428 39 S N 1.373 116.663 115.700 -0.683 0.000 2.383 39 S HA -0.150 4.318 4.470 -0.003 0.000 0.229 39 S C 0.619 175.066 174.600 -0.256 0.000 1.030 39 S CA 1.026 58.985 58.200 -0.402 0.000 1.002 39 S CB 0.083 63.245 63.200 -0.064 0.000 0.829 39 S HN 0.470 nan 8.310 nan 0.000 0.467 40 K N 0.591 120.909 120.400 -0.136 0.000 2.615 40 K HA 0.586 4.904 4.320 -0.003 0.000 0.249 40 K C -1.214 175.364 176.600 -0.038 0.000 0.977 40 K CA -0.427 55.796 56.287 -0.106 0.000 0.833 40 K CB 1.719 34.172 32.500 -0.077 0.000 1.208 40 K HN 0.271 nan 8.250 nan 0.000 0.443 41 A N 4.930 127.679 122.820 -0.119 0.000 2.477 41 A HA 0.328 4.646 4.320 -0.003 0.000 0.246 41 A C -2.253 175.220 177.584 -0.185 0.000 1.078 41 A CA -0.961 50.939 52.037 -0.228 0.000 0.770 41 A CB -0.373 18.412 19.000 -0.358 0.000 1.011 41 A HN 0.487 nan 8.150 nan 0.000 0.494 42 P HA 0.020 nan 4.420 nan 0.000 0.260 42 P C 0.848 178.029 177.300 -0.199 0.000 1.172 42 P CA 0.193 63.195 63.100 -0.163 0.000 0.760 42 P CB 0.401 31.998 31.700 -0.172 0.000 0.773 43 R N 4.415 124.835 120.500 -0.134 0.000 2.105 43 R HA -0.227 4.112 4.340 -0.003 0.000 0.239 43 R C 2.023 178.248 176.300 -0.124 0.000 1.135 43 R CA 1.727 57.757 56.100 -0.116 0.000 0.967 43 R CB -0.406 29.848 30.300 -0.078 0.000 0.861 43 R HN 0.536 nan 8.270 nan 0.000 0.442 44 N N 0.147 118.768 118.700 -0.132 0.000 2.069 44 N HA -0.201 4.538 4.740 -0.003 0.000 0.191 44 N C 1.536 176.918 175.510 -0.213 0.000 1.031 44 N CA 1.320 54.291 53.050 -0.132 0.000 0.852 44 N CB 0.006 38.419 38.487 -0.124 0.000 1.018 44 N HN 0.128 nan 8.380 nan 0.000 0.423 45 L N 1.737 122.744 121.223 -0.359 0.000 2.013 45 L HA -0.148 4.190 4.340 -0.003 0.000 0.212 45 L C 2.375 178.930 176.870 -0.526 0.000 1.073 45 L CA 1.111 55.561 54.840 -0.649 0.000 0.753 45 L CB -0.953 40.489 42.059 -1.027 0.000 0.890 45 L HN 0.294 nan 8.230 nan 0.000 0.432 46 I N -0.641 119.757 120.570 -0.286 0.000 2.226 46 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 46 I C 2.436 178.584 176.117 0.051 0.000 1.100 46 I CA 1.152 62.414 61.300 -0.063 0.000 1.374 46 I CB -1.096 36.882 38.000 -0.037 0.000 1.057 46 I HN 0.402 nan 8.210 nan 0.000 0.413 47 E N 0.393 120.610 120.200 0.029 0.000 2.077 47 E HA -0.229 4.120 4.350 -0.003 0.000 0.193 47 E C 2.214 178.912 176.600 0.164 0.000 0.989 47 E CA 1.028 57.543 56.400 0.191 0.000 0.800 47 E CB -0.078 29.721 29.700 0.164 0.000 0.746 47 E HN 0.568 nan 8.360 nan 0.000 0.452 48 Q N -0.304 119.496 119.800 0.001 0.000 2.020 48 Q HA -0.231 4.108 4.340 -0.003 0.000 0.202 48 Q C 2.150 178.138 176.000 -0.019 0.000 0.982 48 Q CA 1.670 57.448 55.803 -0.041 0.000 0.838 48 Q CB -0.307 28.338 28.738 -0.154 0.000 0.899 48 Q HN 0.389 nan 8.270 nan 0.000 0.423 49 H N -0.498 118.476 119.070 -0.161 0.000 2.353 49 H HA -0.175 4.379 4.556 -0.003 0.000 0.298 49 H C 0.512 175.743 175.328 -0.163 0.000 1.103 49 H CA 1.741 57.672 56.048 -0.194 0.000 1.293 49 H CB 0.022 29.643 29.762 -0.235 0.000 1.372 49 H HN 0.280 nan 8.280 nan 0.000 0.501 50 Y N 0.584 121.021 120.300 0.228 0.000 2.658 50 Y HA 0.083 4.631 4.550 -0.004 0.000 0.276 50 Y C 1.782 177.928 175.900 0.410 0.000 1.167 50 Y CA -0.380 57.900 58.100 0.299 0.000 1.230 50 Y CB 0.296 38.924 38.460 0.280 0.000 1.144 50 Y HN 0.315 nan 8.280 nan 0.000 0.529 51 K N 0.126 120.725 120.400 0.332 0.000 2.044 51 K HA -0.291 4.027 4.320 -0.003 0.000 0.210 51 K C 1.397 178.045 176.600 0.079 0.000 1.049 51 K CA 2.195 58.570 56.287 0.147 0.000 0.927 51 K CB -0.295 32.239 32.500 0.056 0.000 0.713 51 K HN 0.214 nan 8.250 nan 0.000 0.443 52 E N 0.102 120.388 120.200 0.144 0.000 2.339 52 E HA -0.184 4.165 4.350 -0.003 0.000 0.201 52 E C 1.162 177.695 176.600 -0.112 0.000 1.015 52 E CA 1.229 57.637 56.400 0.013 0.000 0.841 52 E CB 0.024 29.736 29.700 0.019 0.000 0.754 52 E HN 0.512 nan 8.360 nan 0.000 0.508 53 H N -2.266 116.825 119.070 0.035 0.000 2.755 53 H HA 0.138 4.693 4.556 -0.002 0.000 0.273 53 H C 1.762 176.871 175.328 -0.364 0.000 1.055 53 H CA 0.696 56.741 56.048 -0.005 0.000 1.191 53 H CB 0.668 30.610 29.762 0.299 0.000 1.536 53 H HN 0.168 nan 8.280 nan 0.000 0.529 54 S N 0.756 116.084 115.700 -0.621 0.000 2.465 54 S HA -0.156 4.313 4.470 -0.003 0.000 0.241 54 S C 1.620 175.775 174.600 -0.741 0.000 1.000 54 S CA 1.253 58.603 58.200 -1.416 0.000 0.964 54 S CB 0.047 62.698 63.200 -0.914 0.000 0.763 54 S HN 0.252 nan 8.310 nan 0.000 0.512 55 E N 0.556 120.516 120.200 -0.401 0.000 2.364 55 E HA 0.174 4.523 4.350 -0.003 0.000 0.196 55 E C 0.486 176.960 176.600 -0.210 0.000 0.990 55 E CA 0.122 56.375 56.400 -0.245 0.000 0.886 55 E CB 0.077 29.671 29.700 -0.176 0.000 0.866 55 E HN 0.500 nan 8.360 nan 0.000 0.493 56 Q N 0.167 119.798 119.800 -0.281 0.000 2.432 56 Q HA 0.028 4.367 4.340 -0.003 0.000 0.264 56 Q C 1.325 177.135 176.000 -0.317 0.000 1.035 56 Q CA 0.498 56.073 55.803 -0.380 0.000 0.908 56 Q CB 1.019 29.277 28.738 -0.801 0.000 1.280 56 Q HN 0.204 nan 8.270 nan 0.000 0.455 57 S N 0.913 116.488 115.700 -0.208 0.000 2.419 57 S HA -0.209 4.259 4.470 -0.003 0.000 0.233 57 S C 1.613 176.211 174.600 -0.003 0.000 1.016 57 S CA 1.620 59.785 58.200 -0.058 0.000 0.974 57 S CB -0.575 62.633 63.200 0.013 0.000 0.786 57 S HN 0.698 nan 8.310 nan 0.000 0.492 58 Y N -0.477 119.878 120.300 0.091 0.000 2.544 58 Y HA 0.337 4.887 4.550 -0.001 0.000 0.286 58 Y C 1.795 177.743 175.900 0.080 0.000 1.141 58 Y CA -0.894 57.241 58.100 0.058 0.000 1.299 58 Y CB -1.028 37.444 38.460 0.020 0.000 1.030 58 Y HN 0.186 nan 8.280 nan 0.000 0.543 59 F N 2.533 122.378 119.950 -0.175 0.000 2.039 59 F HA -0.409 4.116 4.527 -0.003 0.000 0.296 59 F C 2.042 177.868 175.800 0.044 0.000 1.119 59 F CA 2.453 60.425 58.000 -0.047 0.000 1.211 59 F CB -0.361 38.583 39.000 -0.095 0.000 0.956 59 F HN 0.103 nan 8.300 nan 0.000 0.496 60 N N 0.428 119.118 118.700 -0.018 0.000 2.120 60 N HA -0.183 4.556 4.740 -0.003 0.000 0.188 60 N C 1.414 176.875 175.510 -0.080 0.000 1.024 60 N CA 1.675 54.660 53.050 -0.108 0.000 0.852 60 N CB -0.754 37.748 38.487 0.024 0.000 1.003 60 N HN 0.391 nan 8.380 nan 0.000 0.424 61 D N 1.194 121.593 120.400 -0.002 0.000 2.123 61 D HA -0.126 4.513 4.640 -0.003 0.000 0.196 61 D C 2.087 178.405 176.300 0.029 0.000 0.992 61 D CA 0.415 54.428 54.000 0.021 0.000 0.833 61 D CB -0.393 40.432 40.800 0.041 0.000 0.954 61 D HN 0.134 nan 8.370 nan 0.000 0.455 62 L N 0.522 121.751 121.223 0.010 0.000 2.042 62 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 62 L C 2.163 179.023 176.870 -0.016 0.000 1.076 62 L CA 1.661 56.505 54.840 0.007 0.000 0.749 62 L CB -0.601 41.427 42.059 -0.051 0.000 0.893 62 L HN 0.059 nan 8.230 nan 0.000 0.432 63 C N -0.116 119.072 119.300 -0.186 0.000 2.453 63 C HA -0.115 4.343 4.460 -0.003 0.000 0.277 63 C C 2.363 177.302 174.990 -0.086 0.000 1.262 63 C CA 0.624 59.535 59.018 -0.179 0.000 1.718 63 C CB -1.141 26.388 27.740 -0.352 0.000 2.031 63 C HN 0.592 nan 8.230 nan 0.000 0.480 64 D N 0.384 120.751 120.400 -0.054 0.000 2.116 64 D HA -0.175 4.463 4.640 -0.003 0.000 0.193 64 D C 1.743 178.059 176.300 0.027 0.000 0.998 64 D CA 1.391 55.383 54.000 -0.013 0.000 0.836 64 D CB -0.650 40.157 40.800 0.012 0.000 0.951 64 D HN 0.591 nan 8.370 nan 0.000 0.449 65 F N 0.985 120.903 119.950 -0.054 0.000 2.134 65 F HA -0.190 4.335 4.527 -0.004 0.000 0.299 65 F C 2.142 177.926 175.800 -0.027 0.000 1.097 65 F CA 1.102 59.081 58.000 -0.035 0.000 1.264 65 F CB -0.084 38.895 39.000 -0.035 0.000 1.001 65 F HN -0.207 nan 8.300 nan 0.000 0.479 66 M N -0.060 119.342 119.600 -0.330 0.000 2.446 66 M HA -0.094 4.385 4.480 -0.003 0.000 0.263 66 M C 1.695 177.808 176.300 -0.311 0.000 1.066 66 M CA 0.779 55.850 55.300 -0.382 0.000 1.087 66 M CB -1.012 31.536 32.600 -0.088 0.000 1.406 66 M HN 0.172 nan 8.290 nan 0.000 0.459 67 V N -0.364 119.412 119.914 -0.230 0.000 3.528 67 V HA 0.018 4.137 4.120 -0.003 0.000 0.294 67 V C 1.764 177.762 176.094 -0.160 0.000 1.404 67 V CA 0.850 63.045 62.300 -0.175 0.000 1.065 67 V CB 0.068 31.819 31.823 -0.120 0.000 0.904 67 V HN 0.513 nan 8.190 nan 0.000 0.435 68 S N -0.269 115.321 115.700 -0.184 0.000 2.660 68 S HA 0.423 4.891 4.470 -0.003 0.000 0.223 68 S C 0.764 175.295 174.600 -0.116 0.000 0.963 68 S CA 0.501 58.637 58.200 -0.108 0.000 0.932 68 S CB 0.268 63.450 63.200 -0.030 0.000 0.775 68 S HN 0.697 nan 8.310 nan 0.000 0.531 69 G N 0.429 109.121 108.800 -0.181 0.000 2.340 69 G HA2 0.477 4.435 3.960 -0.003 0.000 0.299 69 G HA3 0.477 4.435 3.960 -0.003 0.000 0.299 69 G C -3.614 171.106 174.900 -0.300 0.000 1.291 69 G CA -1.031 43.959 45.100 -0.183 0.000 0.841 69 G HN 0.088 nan 8.290 nan 0.000 0.500 70 P HA 0.504 nan 4.420 nan 0.000 0.272 70 P C -0.251 176.652 177.300 -0.662 0.000 1.223 70 P CA -0.148 62.483 63.100 -0.782 0.000 0.784 70 P CB 0.805 31.712 31.700 -1.322 0.000 0.923 71 I N -1.733 118.554 120.570 -0.470 0.000 2.865 71 I HA 0.612 4.780 4.170 -0.003 0.000 0.302 71 I C -1.219 174.936 176.117 0.064 0.000 1.140 71 I CA -1.344 59.890 61.300 -0.110 0.000 1.021 71 I CB 2.256 40.122 38.000 -0.223 0.000 1.233 71 I HN 0.088 nan 8.210 nan 0.000 0.427 72 I N 3.407 124.120 120.570 0.238 0.000 2.404 72 I HA 0.384 4.553 4.170 -0.003 0.000 0.293 72 I C -0.108 176.038 176.117 0.048 0.000 0.992 72 I CA -0.552 60.896 61.300 0.245 0.000 1.149 72 I CB 2.234 40.432 38.000 0.330 0.000 1.315 72 I HN 0.761 nan 8.210 nan 0.000 0.446 73 S N 7.151 122.907 115.700 0.094 0.000 2.433 73 S HA 0.759 5.228 4.470 -0.003 0.000 0.310 73 S C -0.710 174.043 174.600 0.255 0.000 1.097 73 S CA -0.656 57.527 58.200 -0.029 0.000 1.103 73 S CB 1.007 64.116 63.200 -0.152 0.000 0.992 73 S HN 0.460 nan 8.310 nan 0.000 0.469 74 I N 2.758 123.384 120.570 0.093 0.000 2.499 74 I HA 0.347 4.516 4.170 -0.003 0.000 0.288 74 I C -0.945 175.028 176.117 -0.240 0.000 1.048 74 I CA -1.221 60.007 61.300 -0.120 0.000 1.062 74 I CB 2.301 40.081 38.000 -0.366 0.000 1.238 74 I HN 0.382 nan 8.210 nan 0.000 0.426 75 V N 6.630 126.276 119.914 -0.446 0.000 2.385 75 V HA 0.281 4.400 4.120 -0.003 0.000 0.269 75 V C -0.613 175.285 176.094 -0.328 0.000 1.043 75 V CA -0.307 61.774 62.300 -0.366 0.000 0.906 75 V CB 0.447 31.975 31.823 -0.492 0.000 0.995 75 V HN 0.448 nan 8.190 nan 0.000 0.467 76 Y N 3.031 123.291 120.300 -0.066 0.000 2.387 76 Y HA 0.545 5.094 4.550 -0.002 0.000 0.336 76 Y C 0.422 176.325 175.900 0.005 0.000 1.067 76 Y CA -0.420 57.663 58.100 -0.028 0.000 1.114 76 Y CB 1.833 40.249 38.460 -0.072 0.000 1.208 76 Y HN 0.596 nan 8.280 nan 0.000 0.458 77 E N 1.410 121.785 120.200 0.291 0.000 2.288 77 E HA 0.731 5.079 4.350 -0.003 0.000 0.268 77 E C -0.779 176.045 176.600 0.373 0.000 0.885 77 E CA -0.675 55.865 56.400 0.233 0.000 0.767 77 E CB 2.025 31.807 29.700 0.136 0.000 1.220 77 E HN 0.865 nan 8.360 nan 0.000 0.427 78 G N 1.057 110.063 108.800 0.343 0.000 2.321 78 G HA2 0.068 4.026 3.960 -0.003 0.000 0.298 78 G HA3 0.068 4.026 3.960 -0.003 0.000 0.298 78 G C -1.086 173.981 174.900 0.279 0.000 1.385 78 G CA -0.834 44.453 45.100 0.311 0.000 0.856 78 G HN 0.391 nan 8.290 nan 0.000 0.584 79 T N 1.181 115.813 114.554 0.130 0.000 2.829 79 T HA 0.356 4.705 4.350 -0.003 0.000 0.293 79 T C 0.682 175.505 174.700 0.205 0.000 0.970 79 T CA 1.921 64.086 62.100 0.109 0.000 1.168 79 T CB 0.523 69.402 68.868 0.018 0.000 0.911 79 T HN 1.161 nan 8.240 nan 0.000 0.535 80 D N 1.729 122.221 120.400 0.154 0.000 2.870 80 D HA -0.239 4.399 4.640 -0.003 0.000 0.228 80 D C 1.179 177.568 176.300 0.148 0.000 1.147 80 D CA 0.855 54.933 54.000 0.130 0.000 0.757 80 D CB -1.086 39.780 40.800 0.109 0.000 1.091 80 D HN 0.663 nan 8.370 nan 0.000 0.429 81 A N -0.210 122.707 122.820 0.162 0.000 1.883 81 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 81 A C 2.435 179.899 177.584 -0.200 0.000 1.186 81 A CA 1.638 53.638 52.037 -0.062 0.000 0.624 81 A CB -0.496 18.487 19.000 -0.028 0.000 0.822 81 A HN 0.520 nan 8.150 nan 0.000 0.444 82 I N -0.609 119.917 120.570 -0.073 0.000 2.099 82 I HA -0.267 3.902 4.170 -0.003 0.000 0.239 82 I C 2.903 178.974 176.117 -0.077 0.000 1.066 82 I CA 1.825 63.084 61.300 -0.068 0.000 1.324 82 I CB -0.334 37.657 38.000 -0.014 0.000 1.037 82 I HN 0.442 nan 8.210 nan 0.000 0.401 83 S N 0.430 116.108 115.700 -0.036 0.000 2.382 83 S HA -0.167 4.302 4.470 -0.003 0.000 0.228 83 S C 2.101 176.680 174.600 -0.035 0.000 1.027 83 S CA 1.213 59.398 58.200 -0.024 0.000 0.991 83 S CB -0.102 63.101 63.200 0.005 0.000 0.823 83 S HN 0.228 nan 8.310 nan 0.000 0.469 84 K N 0.822 121.200 120.400 -0.037 0.000 2.103 84 K HA 0.154 4.473 4.320 -0.003 0.000 0.204 84 K C 2.038 178.564 176.600 -0.122 0.000 1.052 84 K CA 1.021 57.303 56.287 -0.008 0.000 0.945 84 K CB -0.527 32.090 32.500 0.195 0.000 0.722 84 K HN 0.488 nan 8.250 nan 0.000 0.443 85 I N 0.678 121.068 120.570 -0.300 0.000 2.439 85 I HA -0.176 3.993 4.170 -0.003 0.000 0.251 85 I C 2.549 178.562 176.117 -0.172 0.000 1.139 85 I CA 0.588 61.694 61.300 -0.325 0.000 1.438 85 I CB -0.081 37.633 38.000 -0.478 0.000 1.085 85 I HN 0.087 nan 8.210 nan 0.000 0.427 86 R N 0.936 121.357 120.500 -0.131 0.000 2.081 86 R HA -0.136 4.202 4.340 -0.003 0.000 0.235 86 R C 2.383 178.648 176.300 -0.057 0.000 1.131 86 R CA 1.470 57.519 56.100 -0.086 0.000 0.960 86 R CB -0.330 29.932 30.300 -0.063 0.000 0.856 86 R HN 0.361 nan 8.270 nan 0.000 0.436 87 R N 0.072 120.545 120.500 -0.046 0.000 2.075 87 R HA -0.107 4.231 4.340 -0.003 0.000 0.232 87 R C 2.268 178.553 176.300 -0.026 0.000 1.126 87 R CA 0.869 56.954 56.100 -0.025 0.000 0.963 87 R CB -0.366 29.929 30.300 -0.008 0.000 0.858 87 R HN 0.042 nan 8.270 nan 0.000 0.435 88 L N 1.454 122.654 121.223 -0.039 0.000 2.012 88 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 88 L C 2.535 179.381 176.870 -0.039 0.000 1.073 88 L CA 1.794 56.611 54.840 -0.038 0.000 0.748 88 L CB -0.823 41.199 42.059 -0.062 0.000 0.891 88 L HN 0.249 nan 8.230 nan 0.000 0.431 89 Q N -0.799 118.971 119.800 -0.052 0.000 2.061 89 Q HA -0.071 4.267 4.340 -0.003 0.000 0.204 89 Q C 1.379 177.365 176.000 -0.022 0.000 0.984 89 Q CA 1.368 57.149 55.803 -0.037 0.000 0.846 89 Q CB -0.194 28.515 28.738 -0.048 0.000 0.902 89 Q HN 0.569 nan 8.270 nan 0.000 0.421 90 G N 1.104 109.890 108.800 -0.022 0.000 2.582 90 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.288 90 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.288 90 G C -0.340 174.555 174.900 -0.009 0.000 1.247 90 G CA 0.340 45.432 45.100 -0.013 0.000 0.972 90 G HN 0.847 nan 8.290 nan 0.000 0.557 91 N N -1.599 117.096 118.700 -0.007 0.000 2.610 91 N HA 0.546 5.285 4.740 -0.003 0.000 0.264 91 N C 0.930 176.434 175.510 -0.010 0.000 1.348 91 N CA -0.273 52.772 53.050 -0.008 0.000 0.819 91 N CB 0.827 39.311 38.487 -0.006 0.000 1.521 91 N HN 1.318 nan 8.380 nan 0.000 0.497 92 I N -2.065 118.497 120.570 -0.013 0.000 3.083 92 I HA 0.033 4.202 4.170 -0.003 0.000 0.273 92 I C 0.464 176.573 176.117 -0.013 0.000 1.297 92 I CA 0.688 61.979 61.300 -0.015 0.000 1.452 92 I CB -0.352 37.635 38.000 -0.022 0.000 1.078 92 I HN 0.426 nan 8.210 nan 0.000 0.484 93 L N 0.645 121.862 121.223 -0.011 0.000 2.168 93 L HA 0.114 4.452 4.340 -0.003 0.000 0.203 93 L C 0.750 177.616 176.870 -0.007 0.000 1.078 93 L CA 0.722 55.556 54.840 -0.008 0.000 0.780 93 L CB -0.209 41.846 42.059 -0.007 0.000 0.939 93 L HN 0.181 nan 8.230 nan 0.000 0.451 94 T N 1.733 116.284 114.554 -0.006 0.000 2.738 94 T HA 0.321 4.669 4.350 -0.003 0.000 0.298 94 T C -2.349 172.348 174.700 -0.005 0.000 0.962 94 T CA -1.244 60.853 62.100 -0.005 0.000 0.972 94 T CB 1.220 70.085 68.868 -0.004 0.000 0.928 94 T HN -0.119 nan 8.240 nan 0.000 0.474 95 P HA 0.351 nan 4.420 nan 0.000 0.271 95 P C 1.191 178.488 177.300 -0.004 0.000 1.233 95 P CA 0.455 63.552 63.100 -0.005 0.000 0.789 95 P CB 0.375 32.072 31.700 -0.004 0.000 0.951 96 G N -0.944 107.853 108.800 -0.004 0.000 2.258 96 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.233 96 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.233 96 G C 0.387 175.284 174.900 -0.005 0.000 1.006 96 G CA 0.409 45.506 45.100 -0.004 0.000 0.620 96 G HN 0.890 nan 8.290 nan 0.000 0.511 97 T N -1.231 113.320 114.554 -0.006 0.000 2.923 97 T HA 0.759 5.107 4.350 -0.003 0.000 0.281 97 T C 1.702 176.397 174.700 -0.009 0.000 0.995 97 T CA -0.146 61.949 62.100 -0.009 0.000 0.985 97 T CB 1.642 70.504 68.868 -0.010 0.000 1.114 97 T HN 0.206 nan 8.240 nan 0.000 0.548 98 I N 0.558 121.120 120.570 -0.012 0.000 2.076 98 I HA -0.169 4.000 4.170 -0.003 0.000 0.237 98 I C 3.143 179.256 176.117 -0.005 0.000 1.059 98 I CA 1.410 62.704 61.300 -0.010 0.000 1.317 98 I CB -0.377 37.615 38.000 -0.012 0.000 1.037 98 I HN 0.654 nan 8.210 nan 0.000 0.398 99 R N 0.695 121.193 120.500 -0.004 0.000 2.091 99 R HA -0.124 4.215 4.340 -0.003 0.000 0.238 99 R C 2.412 178.708 176.300 -0.007 0.000 1.136 99 R CA 1.452 57.550 56.100 -0.003 0.000 0.959 99 R CB -0.869 29.429 30.300 -0.004 0.000 0.856 99 R HN 0.515 nan 8.270 nan 0.000 0.437 100 G N 1.159 109.955 108.800 -0.007 0.000 2.442 100 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.219 100 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.219 100 G C 0.902 175.798 174.900 -0.007 0.000 1.141 100 G CA 1.124 46.220 45.100 -0.007 0.000 0.763 100 G HN 0.243 nan 8.290 nan 0.000 0.554 101 D N -0.458 119.939 120.400 -0.006 0.000 2.301 101 D HA 0.131 4.770 4.640 -0.003 0.000 0.206 101 D C 2.356 178.653 176.300 -0.005 0.000 0.979 101 D CA 0.388 54.384 54.000 -0.006 0.000 0.874 101 D CB 0.376 41.173 40.800 -0.006 0.000 0.968 101 D HN 0.357 nan 8.370 nan 0.000 0.510 102 L N -0.651 120.570 121.223 -0.004 0.000 2.840 102 L HA 0.413 4.751 4.340 -0.003 0.000 0.249 102 L C 0.684 177.553 176.870 -0.001 0.000 1.119 102 L CA -0.137 54.702 54.840 -0.003 0.000 0.930 102 L CB 0.685 42.743 42.059 -0.002 0.000 1.295 102 L HN -0.180 nan 8.230 nan 0.000 0.534 103 A N 0.072 122.889 122.820 -0.004 0.000 2.354 103 A HA 0.658 4.977 4.320 -0.003 0.000 0.321 103 A C -0.207 177.367 177.584 -0.016 0.000 1.125 103 A CA -0.229 51.804 52.037 -0.008 0.000 0.799 103 A CB 1.257 20.253 19.000 -0.005 0.000 1.293 103 A HN 0.083 nan 8.150 nan 0.000 0.452 104 N N -0.285 118.399 118.700 -0.025 0.000 2.286 104 N HA 0.164 4.902 4.740 -0.003 0.000 0.245 104 N C -1.531 173.953 175.510 -0.045 0.000 1.363 104 N CA -0.002 53.031 53.050 -0.029 0.000 0.822 104 N CB 0.512 38.986 38.487 -0.022 0.000 1.345 104 N HN 0.716 nan 8.380 nan 0.000 0.494 105 D N -0.697 119.667 120.400 -0.061 0.000 2.645 105 D HA 0.299 4.938 4.640 -0.003 0.000 0.228 105 D C 0.514 176.751 176.300 -0.105 0.000 1.148 105 D CA -0.603 53.343 54.000 -0.090 0.000 0.860 105 D CB 1.653 42.378 40.800 -0.125 0.000 1.548 105 D HN 0.010 nan 8.370 nan 0.000 0.460 106 I N 1.569 122.069 120.570 -0.117 0.000 2.928 106 I HA 0.169 4.338 4.170 -0.003 0.000 0.266 106 I C 1.233 177.234 176.117 -0.194 0.000 1.234 106 I CA 0.971 62.191 61.300 -0.132 0.000 1.483 106 I CB 0.155 38.083 38.000 -0.121 0.000 1.097 106 I HN 0.511 nan 8.210 nan 0.000 0.455 107 G N -0.187 108.472 108.800 -0.235 0.000 2.789 107 G HA2 0.060 4.018 3.960 -0.003 0.000 0.207 107 G HA3 0.060 4.018 3.960 -0.003 0.000 0.207 107 G C 0.301 174.938 174.900 -0.439 0.000 1.153 107 G CA -0.273 44.626 45.100 -0.336 0.000 0.847 107 G HN 0.354 nan 8.290 nan 0.000 0.615 108 E N 2.200 122.107 120.200 -0.488 0.000 1.814 108 E HA 0.128 4.477 4.350 -0.003 0.000 0.264 108 E C -0.363 176.164 176.600 -0.122 0.000 1.179 108 E CA -0.206 55.938 56.400 -0.427 0.000 0.972 108 E CB 0.184 29.662 29.700 -0.371 0.000 1.077 108 E HN 0.546 nan 8.360 nan 0.000 0.417 109 N N 3.896 122.584 118.700 -0.020 0.000 2.377 109 N HA 0.096 4.835 4.740 -0.003 0.000 0.259 109 N C 0.616 176.171 175.510 0.075 0.000 1.332 109 N CA -0.359 52.702 53.050 0.017 0.000 0.877 109 N CB 0.092 38.574 38.487 -0.008 0.000 1.299 109 N HN 0.489 nan 8.380 nan 0.000 0.501 110 L N -1.678 119.624 121.223 0.131 0.000 3.271 110 L HA -0.251 4.088 4.340 -0.003 0.000 0.385 110 L C -0.007 176.929 176.870 0.110 0.000 0.696 110 L CA 1.644 56.553 54.840 0.114 0.000 3.118 110 L CB -0.990 41.103 42.059 0.057 0.000 0.639 110 L HN 0.438 nan 8.230 nan 0.000 0.752 111 I N -1.144 119.492 120.570 0.110 0.000 2.722 111 I HA 0.449 4.617 4.170 -0.003 0.000 0.295 111 I C -0.755 175.459 176.117 0.162 0.000 1.161 111 I CA -0.643 60.721 61.300 0.108 0.000 1.032 111 I CB 2.081 40.115 38.000 0.056 0.000 1.244 111 I HN 0.177 nan 8.210 nan 0.000 0.421 112 H N 6.184 125.301 119.070 0.077 0.000 2.469 112 H HA 0.841 5.396 4.556 -0.003 0.000 0.342 112 H C -1.377 174.005 175.328 0.089 0.000 1.115 112 H CA -0.307 55.812 56.048 0.117 0.000 1.204 112 H CB 1.842 31.700 29.762 0.161 0.000 1.492 112 H HN 0.692 nan 8.280 nan 0.000 0.499 113 A N 3.518 125.980 122.820 -0.598 0.000 2.374 113 A HA 0.473 4.791 4.320 -0.003 0.000 0.305 113 A C -0.546 176.709 177.584 -0.548 0.000 1.053 113 A CA -0.791 50.998 52.037 -0.414 0.000 0.726 113 A CB 1.138 20.025 19.000 -0.189 0.000 1.229 113 A HN 0.790 nan 8.150 nan 0.000 0.431 114 S N 1.217 116.792 115.700 -0.210 0.000 2.558 114 S HA 0.148 4.617 4.470 -0.003 0.000 0.291 114 S C 0.538 175.112 174.600 -0.044 0.000 1.306 114 S CA 0.719 58.907 58.200 -0.019 0.000 1.056 114 S CB 0.477 63.734 63.200 0.095 0.000 0.836 114 S HN 0.816 nan 8.310 nan 0.000 0.504 115 D N -0.850 119.556 120.400 0.010 0.000 2.395 115 D HA 0.163 4.801 4.640 -0.003 0.000 0.213 115 D C 0.350 176.664 176.300 0.023 0.000 1.110 115 D CA -0.155 53.852 54.000 0.010 0.000 0.835 115 D CB 0.016 40.837 40.800 0.035 0.000 0.965 115 D HN 0.428 nan 8.370 nan 0.000 0.505 116 S N -1.754 113.964 115.700 0.031 0.000 2.611 116 S HA 0.315 4.784 4.470 -0.003 0.000 0.268 116 S C 0.301 174.922 174.600 0.035 0.000 1.156 116 S CA -0.756 57.462 58.200 0.031 0.000 0.817 116 S CB 1.264 64.484 63.200 0.034 0.000 1.122 116 S HN -0.173 nan 8.310 nan 0.000 0.466 117 E N 0.447 120.666 120.200 0.032 0.000 2.077 117 E HA -0.119 4.230 4.350 -0.003 0.000 0.193 117 E C 0.798 177.422 176.600 0.040 0.000 0.989 117 E CA 1.783 58.203 56.400 0.035 0.000 0.800 117 E CB -0.094 29.624 29.700 0.030 0.000 0.746 117 E HN 0.609 nan 8.360 nan 0.000 0.452 118 D N -0.314 120.108 120.400 0.037 0.000 2.097 118 D HA -0.130 4.508 4.640 -0.003 0.000 0.197 118 D C 2.197 178.525 176.300 0.047 0.000 0.984 118 D CA 1.618 55.641 54.000 0.037 0.000 0.826 118 D CB -0.460 40.358 40.800 0.029 0.000 0.973 118 D HN 0.143 nan 8.370 nan 0.000 0.460 119 S N 0.761 116.493 115.700 0.053 0.000 2.399 119 S HA -0.104 4.365 4.470 -0.003 0.000 0.231 119 S C 2.160 176.815 174.600 0.091 0.000 1.022 119 S CA 1.263 59.503 58.200 0.068 0.000 0.983 119 S CB -0.360 62.890 63.200 0.084 0.000 0.803 119 S HN 0.249 nan 8.310 nan 0.000 0.480 120 A N 1.619 124.491 122.820 0.087 0.000 1.898 120 A HA 0.086 4.404 4.320 -0.003 0.000 0.216 120 A C 2.430 180.079 177.584 0.108 0.000 1.181 120 A CA 1.587 53.686 52.037 0.103 0.000 0.620 120 A CB -1.109 17.936 19.000 0.074 0.000 0.819 120 A HN 0.446 nan 8.150 nan 0.000 0.442 121 V N 0.602 120.565 119.914 0.082 0.000 2.295 121 V HA -0.245 3.874 4.120 -0.003 0.000 0.246 121 V C 2.424 178.571 176.094 0.089 0.000 1.049 121 V CA 2.423 64.770 62.300 0.078 0.000 1.024 121 V CB -0.796 31.061 31.823 0.056 0.000 0.648 121 V HN 0.654 nan 8.190 nan 0.000 0.447 122 D N 0.221 120.666 120.400 0.075 0.000 2.084 122 D HA -0.191 4.447 4.640 -0.003 0.000 0.194 122 D C 2.189 178.545 176.300 0.093 0.000 0.990 122 D CA 1.770 55.807 54.000 0.061 0.000 0.826 122 D CB -0.118 40.704 40.800 0.036 0.000 0.971 122 D HN 0.555 nan 8.370 nan 0.000 0.453 123 E N -0.299 119.983 120.200 0.137 0.000 2.110 123 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 123 E C 2.413 179.257 176.600 0.408 0.000 0.988 123 E CA 0.611 57.171 56.400 0.268 0.000 0.804 123 E CB -0.052 29.837 29.700 0.315 0.000 0.745 123 E HN 0.411 nan 8.360 nan 0.000 0.458 124 I N 1.142 121.901 120.570 0.314 0.000 2.286 124 I HA -0.260 3.909 4.170 -0.003 0.000 0.248 124 I C 2.569 178.891 176.117 0.343 0.000 1.115 124 I CA 1.246 62.758 61.300 0.354 0.000 1.392 124 I CB -0.303 37.820 38.000 0.205 0.000 1.065 124 I HN 0.150 nan 8.210 nan 0.000 0.418 125 S N 0.782 116.606 115.700 0.207 0.000 2.436 125 S HA -0.032 4.437 4.470 -0.003 0.000 0.228 125 S C 1.933 176.578 174.600 0.076 0.000 1.014 125 S CA 0.456 58.740 58.200 0.139 0.000 0.950 125 S CB -0.589 62.660 63.200 0.080 0.000 0.784 125 S HN 0.385 nan 8.310 nan 0.000 0.504 126 I N -0.291 120.293 120.570 0.024 0.000 2.179 126 I HA -0.106 4.062 4.170 -0.003 0.000 0.242 126 I C 2.202 178.136 176.117 -0.304 0.000 1.088 126 I CA 1.526 62.699 61.300 -0.212 0.000 1.357 126 I CB -0.306 37.459 38.000 -0.391 0.000 1.051 126 I HN 0.355 nan 8.210 nan 0.000 0.409 127 W N -0.784 120.535 121.300 0.031 0.000 2.812 127 W HA 0.131 4.791 4.660 0.000 0.000 0.263 127 W C 0.517 176.831 176.519 -0.342 0.000 1.284 127 W CA -0.152 57.118 57.345 -0.124 0.000 1.430 127 W CB 0.151 29.567 29.460 -0.073 0.000 1.088 127 W HN -0.143 nan 8.180 nan 0.000 0.623 128 F N 1.133 121.255 119.950 0.287 0.000 2.584 128 F HA 0.297 4.822 4.527 -0.003 0.000 0.328 128 F C -1.646 174.226 175.800 0.119 0.000 1.407 128 F CA -2.092 56.026 58.000 0.196 0.000 1.145 128 F CB 0.665 39.768 39.000 0.172 0.000 1.440 128 F HN -0.267 nan 8.300 nan 0.000 0.580 129 P HA -0.161 nan 4.420 nan 0.000 0.223 129 P C 0.884 178.245 177.300 0.103 0.000 1.151 129 P CA 0.977 64.138 63.100 0.103 0.000 0.787 129 P CB 0.303 32.028 31.700 0.042 0.000 0.788 130 E N 1.028 121.303 120.200 0.124 0.000 2.780 130 E HA 0.043 4.391 4.350 -0.003 0.000 0.234 130 E C -0.351 176.311 176.600 0.103 0.000 1.425 130 E CA 0.190 56.651 56.400 0.101 0.000 1.481 130 E CB -1.068 28.692 29.700 0.100 0.000 1.357 130 E HN 0.298 nan 8.360 nan 0.000 0.431 131 T N 0.000 114.614 114.554 0.101 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.148 62.100 0.081 0.000 1.349 131 T CB 0.000 68.919 68.868 0.084 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658