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 3gp9_1_D DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP E 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 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.930 174.900 0.051 0.000 0.946 0 G CA 0.000 45.121 45.100 0.036 0.000 0.502 1 L N 1.093 122.346 121.223 0.049 0.000 2.490 1 L HA 0.301 4.641 4.340 0.000 0.000 0.274 1 L C 0.481 177.391 176.870 0.067 0.000 1.201 1 L CA 0.475 55.354 54.840 0.065 0.000 0.869 1 L CB 0.631 42.722 42.059 0.053 0.000 1.123 1 L HN 0.514 nan 8.230 nan 0.000 0.484 2 Q N 3.551 123.403 119.800 0.088 0.000 2.495 2 Q HA 0.581 4.921 4.340 0.000 0.000 0.287 2 Q C -1.174 174.871 176.000 0.075 0.000 1.078 2 Q CA -1.037 54.808 55.803 0.070 0.000 0.793 2 Q CB 3.058 31.832 28.738 0.060 0.000 1.459 2 Q HN 0.525 nan 8.270 nan 0.000 0.422 3 R N 0.136 120.669 120.500 0.055 0.000 2.740 3 R HA 0.671 5.011 4.340 0.000 0.000 0.282 3 R C -0.896 175.432 176.300 0.045 0.000 0.969 3 R CA -0.523 55.608 56.100 0.052 0.000 0.918 3 R CB 2.361 32.682 30.300 0.036 0.000 1.175 3 R HN 0.522 nan 8.270 nan 0.000 0.464 4 T N 1.380 115.965 114.554 0.051 0.000 2.896 4 T HA 0.485 4.835 4.350 0.000 0.000 0.297 4 T C -1.586 173.178 174.700 0.107 0.000 1.108 4 T CA -0.673 61.461 62.100 0.056 0.000 1.004 4 T CB 1.495 70.357 68.868 -0.009 0.000 1.159 4 T HN 0.397 nan 8.240 nan 0.000 0.499 5 L N 3.861 125.173 121.223 0.149 0.000 2.296 5 L HA 0.845 5.185 4.340 0.000 0.000 0.286 5 L C -1.222 175.781 176.870 0.222 0.000 1.023 5 L CA -0.417 54.550 54.840 0.212 0.000 0.812 5 L CB 1.221 43.466 42.059 0.310 0.000 1.223 5 L HN 0.445 nan 8.230 nan 0.000 0.421 6 V N 6.171 126.205 119.914 0.199 0.000 2.555 6 V HA 0.462 4.582 4.120 0.000 0.000 0.302 6 V C -0.198 175.944 176.094 0.080 0.000 1.038 6 V CA -0.567 61.845 62.300 0.186 0.000 0.887 6 V CB 1.856 33.844 31.823 0.275 0.000 0.991 6 V HN 0.602 nan 8.190 nan 0.000 0.434 7 L N 5.224 126.485 121.223 0.063 0.000 2.322 7 L HA 0.573 4.913 4.340 0.000 0.000 0.281 7 L C -0.723 176.153 176.870 0.010 0.000 1.014 7 L CA -0.701 54.074 54.840 -0.110 0.000 0.815 7 L CB 1.789 43.661 42.059 -0.312 0.000 1.247 7 L HN 0.380 nan 8.230 nan 0.000 0.421 8 I N 3.343 123.928 120.570 0.025 0.000 2.312 8 I HA 0.265 4.436 4.170 0.000 0.000 0.291 8 I C 0.404 176.590 176.117 0.115 0.000 1.031 8 I CA -0.334 61.010 61.300 0.073 0.000 1.293 8 I CB 0.931 38.976 38.000 0.074 0.000 1.403 8 I HN 0.600 nan 8.210 nan 0.000 0.484 9 K N 7.469 127.927 120.400 0.096 0.000 2.098 9 K HA 0.303 4.623 4.320 0.000 0.000 0.244 9 K C -1.541 175.139 176.600 0.133 0.000 1.014 9 K CA -1.356 54.959 56.287 0.045 0.000 0.917 9 K CB 0.506 33.057 32.500 0.085 0.000 1.072 9 K HN 0.183 nan 8.250 nan 0.000 0.477 10 P HA -0.193 nan 4.420 nan 0.000 0.220 10 P C 0.417 177.850 177.300 0.222 0.000 1.148 10 P CA 1.272 64.397 63.100 0.042 0.000 0.803 10 P CB 0.067 31.615 31.700 -0.253 0.000 0.782 11 D N -0.274 120.299 120.400 0.288 0.000 2.219 11 D HA -0.109 4.531 4.640 0.000 0.000 0.205 11 D C 1.721 178.128 176.300 0.180 0.000 0.970 11 D CA 1.243 55.415 54.000 0.287 0.000 0.851 11 D CB -1.000 39.995 40.800 0.325 0.000 0.943 11 D HN 0.106 nan 8.370 nan 0.000 0.488 12 A N 0.170 123.079 122.820 0.148 0.000 1.930 12 A HA -0.039 4.281 4.320 0.000 0.000 0.217 12 A C 2.027 179.582 177.584 -0.048 0.000 1.175 12 A CA 0.823 52.865 52.037 0.009 0.000 0.627 12 A CB -1.014 17.935 19.000 -0.084 0.000 0.815 12 A HN 0.191 nan 8.150 nan 0.000 0.443 13 F N -0.155 119.833 119.950 0.063 0.000 2.146 13 F HA -0.088 4.439 4.527 0.000 0.000 0.298 13 F C 2.508 178.345 175.800 0.061 0.000 1.096 13 F CA 1.535 59.576 58.000 0.070 0.000 1.275 13 F CB -0.127 38.921 39.000 0.080 0.000 1.008 13 F HN 0.200 nan 8.300 nan 0.000 0.480 14 E N 0.685 121.029 120.200 0.241 0.000 2.110 14 E HA -0.146 4.204 4.350 0.000 0.000 0.193 14 E C 1.839 178.501 176.600 0.103 0.000 0.988 14 E CA 1.028 57.522 56.400 0.156 0.000 0.804 14 E CB -0.030 29.755 29.700 0.143 0.000 0.745 14 E HN 0.381 nan 8.360 nan 0.000 0.458 15 R N -0.443 120.108 120.500 0.084 0.000 2.334 15 R HA 0.140 4.480 4.340 0.000 0.000 0.216 15 R C 0.271 176.586 176.300 0.025 0.000 0.905 15 R CA 0.338 56.467 56.100 0.048 0.000 1.064 15 R CB 0.399 30.724 30.300 0.041 0.000 1.046 15 R HN -0.096 nan 8.270 nan 0.000 0.508 16 S N 0.688 116.401 115.700 0.021 0.000 3.706 16 S HA -0.125 4.345 4.470 0.000 0.000 0.363 16 S C 0.339 174.917 174.600 -0.037 0.000 0.999 16 S CA 0.410 58.605 58.200 -0.008 0.000 1.143 16 S CB -1.280 61.927 63.200 0.011 0.000 0.902 16 S HN 0.392 nan 8.310 nan 0.000 0.476 17 L N -0.603 120.581 121.223 -0.066 0.000 2.959 17 L HA 0.188 4.528 4.340 0.000 0.000 0.259 17 L C 1.830 178.634 176.870 -0.110 0.000 1.185 17 L CA -0.099 54.702 54.840 -0.065 0.000 0.998 17 L CB 0.279 42.316 42.059 -0.036 0.000 1.337 17 L HN 0.319 nan 8.230 nan 0.000 0.555 18 V N 0.753 120.548 119.914 -0.198 0.000 2.255 18 V HA -0.334 3.786 4.120 0.000 0.000 0.247 18 V C 2.738 178.759 176.094 -0.122 0.000 1.051 18 V CA 2.320 64.462 62.300 -0.262 0.000 1.018 18 V CB -0.633 30.913 31.823 -0.462 0.000 0.641 18 V HN 0.569 nan 8.190 nan 0.000 0.445 19 A N -0.115 122.654 122.820 -0.085 0.000 1.930 19 A HA -0.247 4.073 4.320 0.000 0.000 0.217 19 A C 2.186 179.757 177.584 -0.022 0.000 1.175 19 A CA 1.982 53.997 52.037 -0.037 0.000 0.627 19 A CB -0.524 18.459 19.000 -0.027 0.000 0.815 19 A HN 0.611 nan 8.150 nan 0.000 0.443 20 E N 0.485 120.667 120.200 -0.030 0.000 2.058 20 E HA -0.179 4.171 4.350 0.000 0.000 0.194 20 E C 1.658 178.249 176.600 -0.016 0.000 0.997 20 E CA 1.790 58.178 56.400 -0.019 0.000 0.801 20 E CB -0.421 29.267 29.700 -0.020 0.000 0.746 20 E HN 0.644 nan 8.360 nan 0.000 0.450 21 I N -0.127 120.430 120.570 -0.022 0.000 2.163 21 I HA -0.269 3.901 4.170 0.000 0.000 0.240 21 I C 2.588 178.706 176.117 0.002 0.000 1.081 21 I CA 1.337 62.628 61.300 -0.014 0.000 1.353 21 I CB -0.310 37.680 38.000 -0.017 0.000 1.054 21 I HN 0.197 nan 8.210 nan 0.000 0.407 22 M N 0.373 119.987 119.600 0.024 0.000 2.159 22 M HA -0.124 4.356 4.480 0.000 0.000 0.263 22 M C 2.362 178.694 176.300 0.053 0.000 1.063 22 M CA 1.909 57.256 55.300 0.078 0.000 1.110 22 M CB -0.840 31.822 32.600 0.103 0.000 1.374 22 M HN 0.396 nan 8.290 nan 0.000 0.411 23 G N 0.294 109.109 108.800 0.026 0.000 2.422 23 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 23 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 23 G C 1.644 176.549 174.900 0.009 0.000 1.146 23 G CA 0.599 45.711 45.100 0.019 0.000 0.769 23 G HN 0.393 nan 8.290 nan 0.000 0.547 24 R N -0.235 120.263 120.500 -0.004 0.000 2.096 24 R HA 0.079 4.419 4.340 0.000 0.000 0.235 24 R C 2.524 178.815 176.300 -0.015 0.000 1.127 24 R CA 0.984 57.078 56.100 -0.010 0.000 0.968 24 R CB -0.297 29.993 30.300 -0.017 0.000 0.861 24 R HN 0.404 nan 8.270 nan 0.000 0.440 25 I N 0.223 120.763 120.570 -0.051 0.000 2.286 25 I HA -0.202 3.968 4.170 0.000 0.000 0.245 25 I C 2.501 178.617 176.117 -0.003 0.000 1.104 25 I CA 1.086 62.321 61.300 -0.109 0.000 1.397 25 I CB -0.270 37.466 38.000 -0.440 0.000 1.072 25 I HN 0.228 nan 8.210 nan 0.000 0.417 26 E N 1.406 121.621 120.200 0.025 0.000 2.110 26 E HA -0.229 4.121 4.350 0.000 0.000 0.193 26 E C 1.992 178.608 176.600 0.027 0.000 0.988 26 E CA 1.067 57.506 56.400 0.065 0.000 0.804 26 E CB 0.204 29.949 29.700 0.075 0.000 0.745 26 E HN 0.219 nan 8.360 nan 0.000 0.458 27 K N 0.503 120.911 120.400 0.013 0.000 2.288 27 K HA -0.096 4.224 4.320 0.000 0.000 0.201 27 K C 1.703 178.289 176.600 -0.024 0.000 1.048 27 K CA 0.654 56.938 56.287 -0.005 0.000 0.956 27 K CB 0.011 32.509 32.500 -0.003 0.000 0.746 27 K HN 0.038 nan 8.250 nan 0.000 0.461 28 K N 0.848 121.241 120.400 -0.011 0.000 2.458 28 K HA 0.017 4.337 4.320 0.000 0.000 0.194 28 K C 0.000 176.446 176.600 -0.257 0.000 1.024 28 K CA 0.124 56.376 56.287 -0.057 0.000 1.108 28 K CB -0.050 32.498 32.500 0.080 0.000 0.846 28 K HN 0.144 nan 8.250 nan 0.000 0.518 29 N N -0.639 117.948 118.700 -0.188 0.000 2.937 29 N HA -0.166 4.574 4.740 0.000 0.000 0.248 29 N C -1.169 174.137 175.510 -0.341 0.000 1.069 29 N CA -0.107 52.797 53.050 -0.243 0.000 0.822 29 N CB -0.939 37.388 38.487 -0.266 0.000 1.122 29 N HN 0.033 nan 8.380 nan 0.000 0.554 30 F N 1.329 121.268 119.950 -0.018 0.000 2.385 30 F HA 0.440 4.967 4.527 0.000 0.000 0.336 30 F C 0.869 176.748 175.800 0.132 0.000 1.100 30 F CA -0.139 57.873 58.000 0.021 0.000 1.116 30 F CB 0.920 39.868 39.000 -0.086 0.000 1.166 30 F HN -0.250 nan 8.300 nan 0.000 0.511 31 K N 3.651 124.271 120.400 0.367 0.000 2.207 31 K HA 0.485 4.805 4.320 0.000 0.000 0.255 31 K C -0.576 176.170 176.600 0.243 0.000 0.941 31 K CA -0.590 55.848 56.287 0.252 0.000 0.825 31 K CB 2.288 34.865 32.500 0.128 0.000 1.119 31 K HN 0.560 nan 8.250 nan 0.000 0.430 32 I N 2.462 123.094 120.570 0.104 0.000 2.471 32 I HA -0.045 4.125 4.170 0.000 0.000 0.286 32 I C 1.335 177.397 176.117 -0.091 0.000 1.079 32 I CA -0.153 61.077 61.300 -0.117 0.000 1.398 32 I CB 0.707 38.625 38.000 -0.137 0.000 1.403 32 I HN 0.275 nan 8.210 nan 0.000 0.530 33 V N 4.113 123.938 119.914 -0.149 0.000 2.795 33 V HA 0.059 4.179 4.120 0.000 0.000 0.243 33 V C 0.552 176.533 176.094 -0.190 0.000 1.069 33 V CA 0.747 62.969 62.300 -0.130 0.000 1.089 33 V CB 0.075 31.825 31.823 -0.121 0.000 0.756 33 V HN 0.886 nan 8.190 nan 0.000 0.471 34 S N -0.489 115.028 115.700 -0.304 0.000 2.565 34 S HA 0.778 5.249 4.470 0.000 0.000 0.269 34 S C -0.970 173.470 174.600 -0.267 0.000 1.153 34 S CA -0.604 57.399 58.200 -0.329 0.000 0.835 34 S CB 2.593 65.451 63.200 -0.570 0.000 1.122 34 S HN 0.197 nan 8.310 nan 0.000 0.462 35 M N 1.218 120.843 119.600 0.042 0.000 2.365 35 M HA 0.538 5.018 4.480 0.000 0.000 0.288 35 M C -2.523 173.948 176.300 0.286 0.000 1.152 35 M CA -0.243 55.182 55.300 0.209 0.000 0.948 35 M CB 1.914 34.543 32.600 0.049 0.000 1.729 35 M HN 0.835 nan 8.290 nan 0.000 0.487 36 K N 3.169 123.734 120.400 0.275 0.000 2.422 36 K HA 0.525 4.845 4.320 0.000 0.000 0.251 36 K C -1.893 174.675 176.600 -0.053 0.000 0.933 36 K CA -0.600 55.678 56.287 -0.015 0.000 0.798 36 K CB 2.854 35.187 32.500 -0.278 0.000 1.238 36 K HN 0.582 nan 8.250 nan 0.000 0.428 37 F N 2.249 122.030 119.950 -0.281 0.000 2.420 37 F HA 0.467 4.994 4.527 0.000 0.000 0.342 37 F C -1.417 174.174 175.800 -0.349 0.000 1.113 37 F CA -0.542 57.358 58.000 -0.166 0.000 1.059 37 F CB 0.729 39.689 39.000 -0.066 0.000 1.128 37 F HN 0.461 nan 8.300 nan 0.000 0.475 38 W N 5.486 126.261 121.300 -0.875 0.000 2.336 38 W HA 0.329 4.989 4.660 0.000 0.000 0.315 38 W C 1.060 176.975 176.519 -1.007 0.000 1.016 38 W CA -0.619 56.328 57.345 -0.662 0.000 1.318 38 W CB 1.397 30.650 29.460 -0.344 0.000 1.247 38 W HN 0.643 nan 8.180 nan 0.000 0.414 39 S N 1.318 116.701 115.700 -0.529 0.000 2.400 39 S HA -0.182 4.288 4.470 0.000 0.000 0.232 39 S C 0.639 175.103 174.600 -0.226 0.000 1.025 39 S CA 1.048 59.060 58.200 -0.312 0.000 0.993 39 S CB 0.062 63.265 63.200 0.005 0.000 0.808 39 S HN 0.482 nan 8.310 nan 0.000 0.478 40 K N 0.476 120.810 120.400 -0.111 0.000 2.651 40 K HA 0.553 4.873 4.320 0.000 0.000 0.259 40 K C -1.217 175.377 176.600 -0.010 0.000 1.017 40 K CA -0.357 55.880 56.287 -0.085 0.000 0.897 40 K CB 1.449 33.913 32.500 -0.059 0.000 1.262 40 K HN 0.218 nan 8.250 nan 0.000 0.460 41 A N 5.028 127.795 122.820 -0.088 0.000 2.488 41 A HA 0.331 4.651 4.320 0.000 0.000 0.249 41 A C -2.253 175.233 177.584 -0.163 0.000 1.083 41 A CA -0.917 51.007 52.037 -0.188 0.000 0.768 41 A CB -0.390 18.436 19.000 -0.290 0.000 1.017 41 A HN 0.502 nan 8.150 nan 0.000 0.496 42 P HA 0.061 nan 4.420 nan 0.000 0.264 42 P C 0.887 178.079 177.300 -0.180 0.000 1.183 42 P CA 0.006 63.020 63.100 -0.143 0.000 0.763 42 P CB 0.499 32.115 31.700 -0.140 0.000 0.807 43 R N 4.589 125.019 120.500 -0.118 0.000 2.103 43 R HA -0.227 4.113 4.340 0.000 0.000 0.242 43 R C 1.983 178.219 176.300 -0.106 0.000 1.142 43 R CA 2.207 58.246 56.100 -0.101 0.000 0.960 43 R CB -0.562 29.700 30.300 -0.063 0.000 0.858 43 R HN 0.594 nan 8.270 nan 0.000 0.439 44 N N 0.022 118.651 118.700 -0.118 0.000 2.188 44 N HA -0.181 4.559 4.740 0.000 0.000 0.184 44 N C 1.505 176.898 175.510 -0.195 0.000 1.018 44 N CA 1.222 54.204 53.050 -0.114 0.000 0.858 44 N CB -0.246 38.179 38.487 -0.103 0.000 0.989 44 N HN 0.172 nan 8.380 nan 0.000 0.426 45 L N 1.432 122.448 121.223 -0.344 0.000 2.012 45 L HA -0.050 4.290 4.340 0.000 0.000 0.210 45 L C 2.543 179.137 176.870 -0.461 0.000 1.073 45 L CA 0.990 55.455 54.840 -0.625 0.000 0.748 45 L CB -0.885 40.516 42.059 -1.098 0.000 0.891 45 L HN 0.165 nan 8.230 nan 0.000 0.431 46 I N -0.432 119.989 120.570 -0.247 0.000 2.226 46 I HA -0.264 3.906 4.170 0.000 0.000 0.245 46 I C 2.449 178.641 176.117 0.125 0.000 1.100 46 I CA 1.265 62.567 61.300 0.003 0.000 1.374 46 I CB -1.052 36.942 38.000 -0.011 0.000 1.057 46 I HN 0.424 nan 8.210 nan 0.000 0.413 47 E N 0.191 120.433 120.200 0.071 0.000 2.106 47 E HA -0.220 4.130 4.350 0.000 0.000 0.192 47 E C 2.176 178.914 176.600 0.230 0.000 0.984 47 E CA 0.856 57.401 56.400 0.243 0.000 0.806 47 E CB -0.078 29.755 29.700 0.221 0.000 0.750 47 E HN 0.584 nan 8.360 nan 0.000 0.458 48 Q N -0.199 119.630 119.800 0.048 0.000 2.050 48 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 48 Q C 2.122 178.129 176.000 0.011 0.000 0.980 48 Q CA 1.573 57.370 55.803 -0.010 0.000 0.840 48 Q CB -0.275 28.383 28.738 -0.134 0.000 0.898 48 Q HN 0.391 nan 8.270 nan 0.000 0.424 49 H N -0.505 118.495 119.070 -0.118 0.000 2.319 49 H HA -0.172 4.384 4.556 0.000 0.000 0.299 49 H C 0.512 175.724 175.328 -0.193 0.000 1.092 49 H CA 1.702 57.641 56.048 -0.182 0.000 1.302 49 H CB 0.037 29.678 29.762 -0.201 0.000 1.373 49 H HN 0.243 nan 8.280 nan 0.000 0.497 50 Y N 0.813 121.281 120.300 0.279 0.000 2.625 50 Y HA 0.092 4.642 4.550 0.000 0.000 0.285 50 Y C 1.794 177.981 175.900 0.479 0.000 1.168 50 Y CA -0.209 58.135 58.100 0.408 0.000 1.250 50 Y CB 0.159 38.851 38.460 0.386 0.000 1.130 50 Y HN 0.331 nan 8.280 nan 0.000 0.526 51 K N 0.145 120.742 120.400 0.327 0.000 2.113 51 K HA -0.251 4.069 4.320 0.000 0.000 0.208 51 K C 1.002 177.635 176.600 0.056 0.000 1.047 51 K CA 2.182 58.559 56.287 0.151 0.000 0.928 51 K CB -0.250 32.277 32.500 0.045 0.000 0.716 51 K HN 0.388 nan 8.250 nan 0.000 0.446 52 E N 0.270 120.512 120.200 0.070 0.000 2.333 52 E HA -0.133 4.217 4.350 0.000 0.000 0.198 52 E C 1.163 177.662 176.600 -0.168 0.000 1.007 52 E CA 0.790 57.138 56.400 -0.087 0.000 0.845 52 E CB -0.063 29.540 29.700 -0.161 0.000 0.766 52 E HN 0.562 nan 8.360 nan 0.000 0.507 53 H N -0.713 118.443 119.070 0.143 0.000 2.549 53 H HA 0.136 4.692 4.556 0.000 0.000 0.279 53 H C 1.848 177.083 175.328 -0.154 0.000 1.018 53 H CA 0.616 56.748 56.048 0.141 0.000 1.175 53 H CB 0.559 30.597 29.762 0.460 0.000 1.485 53 H HN 0.138 nan 8.280 nan 0.000 0.543 54 S N 0.453 115.913 115.700 -0.401 0.000 2.474 54 S HA -0.099 4.371 4.470 0.000 0.000 0.235 54 S C 1.264 175.493 174.600 -0.619 0.000 0.997 54 S CA 0.771 58.288 58.200 -1.138 0.000 0.949 54 S CB -0.058 62.600 63.200 -0.903 0.000 0.766 54 S HN 0.441 nan 8.310 nan 0.000 0.517 55 E N 0.671 120.675 120.200 -0.327 0.000 2.465 55 E HA 0.170 4.520 4.350 0.000 0.000 0.195 55 E C -0.247 176.244 176.600 -0.182 0.000 1.028 55 E CA -0.218 56.054 56.400 -0.213 0.000 0.899 55 E CB 0.275 29.885 29.700 -0.150 0.000 1.032 55 E HN 0.512 nan 8.360 nan 0.000 0.468 56 Q N 0.242 119.888 119.800 -0.256 0.000 2.214 56 Q HA 0.153 4.493 4.340 0.000 0.000 0.251 56 Q C 1.166 176.962 176.000 -0.340 0.000 0.936 56 Q CA -0.126 55.451 55.803 -0.376 0.000 0.894 56 Q CB 1.675 29.911 28.738 -0.837 0.000 1.252 56 Q HN 0.098 nan 8.270 nan 0.000 0.448 57 S N 0.645 116.216 115.700 -0.216 0.000 2.419 57 S HA -0.197 4.273 4.470 0.000 0.000 0.233 57 S C 1.576 176.165 174.600 -0.017 0.000 1.016 57 S CA 1.519 59.680 58.200 -0.066 0.000 0.974 57 S CB -0.577 62.629 63.200 0.011 0.000 0.786 57 S HN 0.703 nan 8.310 nan 0.000 0.492 58 Y N -0.204 120.148 120.300 0.087 0.000 2.544 58 Y HA 0.354 4.904 4.550 0.000 0.000 0.286 58 Y C 1.772 177.702 175.900 0.050 0.000 1.141 58 Y CA -0.922 57.204 58.100 0.044 0.000 1.299 58 Y CB -0.968 37.497 38.460 0.009 0.000 1.030 58 Y HN 0.202 nan 8.280 nan 0.000 0.543 59 F N 2.371 122.204 119.950 -0.196 0.000 2.043 59 F HA -0.287 4.240 4.527 0.000 0.000 0.297 59 F C 2.025 177.826 175.800 0.001 0.000 1.121 59 F CA 2.276 60.233 58.000 -0.071 0.000 1.199 59 F CB -0.416 38.514 39.000 -0.118 0.000 0.968 59 F HN 0.046 nan 8.300 nan 0.000 0.478 60 N N 0.461 119.174 118.700 0.022 0.000 2.188 60 N HA -0.171 4.569 4.740 0.000 0.000 0.184 60 N C 1.435 176.885 175.510 -0.099 0.000 1.018 60 N CA 1.502 54.502 53.050 -0.084 0.000 0.858 60 N CB -0.571 37.959 38.487 0.070 0.000 0.989 60 N HN 0.399 nan 8.380 nan 0.000 0.426 61 D N 0.691 121.076 120.400 -0.026 0.000 2.144 61 D HA -0.123 4.517 4.640 0.000 0.000 0.199 61 D C 1.612 177.903 176.300 -0.016 0.000 0.984 61 D CA 0.582 54.578 54.000 -0.006 0.000 0.834 61 D CB -0.415 40.399 40.800 0.023 0.000 0.955 61 D HN 0.373 nan 8.370 nan 0.000 0.465 62 N N 0.256 118.920 118.700 -0.060 0.000 2.142 62 N HA -0.131 4.609 4.740 0.000 0.000 0.186 62 N C 1.724 177.155 175.510 -0.132 0.000 1.023 62 N CA 0.961 53.961 53.050 -0.084 0.000 0.852 62 N CB 0.024 38.377 38.487 -0.224 0.000 0.998 62 N HN 0.128 nan 8.380 nan 0.000 0.424 63 C N 0.939 120.068 119.300 -0.284 0.000 2.429 63 C HA -0.059 4.401 4.460 0.000 0.000 0.277 63 C C 2.247 177.157 174.990 -0.134 0.000 1.262 63 C CA 0.301 59.165 59.018 -0.256 0.000 1.733 63 C CB -1.071 26.444 27.740 -0.375 0.000 2.010 63 C HN 0.504 nan 8.230 nan 0.000 0.483 64 D N 0.217 120.568 120.400 -0.082 0.000 2.092 64 D HA -0.165 4.475 4.640 0.000 0.000 0.193 64 D C 1.750 178.056 176.300 0.010 0.000 0.994 64 D CA 1.300 55.283 54.000 -0.029 0.000 0.828 64 D CB -0.665 40.135 40.800 0.001 0.000 0.963 64 D HN 0.588 nan 8.370 nan 0.000 0.450 65 F N 0.807 120.703 119.950 -0.091 0.000 2.095 65 F HA -0.234 4.293 4.527 0.000 0.000 0.298 65 F C 2.142 177.901 175.800 -0.069 0.000 1.104 65 F CA 1.239 59.195 58.000 -0.074 0.000 1.232 65 F CB -0.047 38.904 39.000 -0.082 0.000 0.987 65 F HN -0.166 nan 8.300 nan 0.000 0.475 66 M N 0.763 120.117 119.600 -0.411 0.000 2.460 66 M HA -0.032 4.448 4.480 0.000 0.000 0.263 66 M C 1.782 177.880 176.300 -0.337 0.000 1.071 66 M CA 1.100 56.102 55.300 -0.497 0.000 1.096 66 M CB -1.027 31.436 32.600 -0.228 0.000 1.408 66 M HN 0.339 nan 8.290 nan 0.000 0.463 67 V N -2.799 116.974 119.914 -0.234 0.000 3.483 67 V HA 0.164 4.284 4.120 0.000 0.000 0.301 67 V C 1.730 177.735 176.094 -0.148 0.000 1.389 67 V CA 0.687 62.882 62.300 -0.175 0.000 1.101 67 V CB -0.772 30.978 31.823 -0.122 0.000 0.971 67 V HN 0.393 nan 8.190 nan 0.000 0.434 68 S N -0.014 115.590 115.700 -0.160 0.000 2.515 68 S HA 0.478 4.948 4.470 0.000 0.000 0.231 68 S C 0.963 175.507 174.600 -0.093 0.000 0.987 68 S CA 0.708 58.857 58.200 -0.085 0.000 0.936 68 S CB -0.105 63.092 63.200 -0.006 0.000 0.766 68 S HN 1.289 nan 8.310 nan 0.000 0.528 69 G N 0.291 108.993 108.800 -0.163 0.000 2.554 69 G HA2 0.562 4.522 3.960 0.000 0.000 0.306 69 G HA3 0.562 4.522 3.960 0.000 0.000 0.306 69 G C -3.584 171.136 174.900 -0.300 0.000 1.320 69 G CA -1.271 43.725 45.100 -0.172 0.000 0.800 69 G HN 0.071 nan 8.290 nan 0.000 0.481 70 P HA 0.490 nan 4.420 nan 0.000 0.272 70 P C -0.332 176.540 177.300 -0.712 0.000 1.230 70 P CA -0.166 62.450 63.100 -0.807 0.000 0.788 70 P CB 0.806 31.727 31.700 -1.297 0.000 0.949 71 I N -2.241 118.015 120.570 -0.523 0.000 2.969 71 I HA 0.625 4.795 4.170 0.000 0.000 0.307 71 I C -1.125 175.007 176.117 0.026 0.000 1.149 71 I CA -1.307 59.913 61.300 -0.134 0.000 1.008 71 I CB 2.291 40.151 38.000 -0.235 0.000 1.232 71 I HN 0.076 nan 8.210 nan 0.000 0.435 72 I N 3.018 123.717 120.570 0.215 0.000 2.433 72 I HA 0.385 4.555 4.170 0.000 0.000 0.292 72 I C -0.213 175.934 176.117 0.051 0.000 1.001 72 I CA -0.529 60.910 61.300 0.231 0.000 1.119 72 I CB 2.247 40.445 38.000 0.330 0.000 1.289 72 I HN 0.769 nan 8.210 nan 0.000 0.438 73 S N 7.140 122.885 115.700 0.075 0.000 2.437 73 S HA 0.787 5.257 4.470 0.000 0.000 0.305 73 S C -0.694 174.050 174.600 0.241 0.000 1.109 73 S CA -0.642 57.523 58.200 -0.058 0.000 1.099 73 S CB 1.155 64.189 63.200 -0.277 0.000 1.004 73 S HN 0.462 nan 8.310 nan 0.000 0.475 74 I N 2.474 123.130 120.570 0.142 0.000 2.582 74 I HA 0.387 4.557 4.170 0.000 0.000 0.292 74 I C -0.980 175.076 176.117 -0.102 0.000 1.066 74 I CA -1.242 60.041 61.300 -0.028 0.000 1.053 74 I CB 2.368 40.191 38.000 -0.295 0.000 1.241 74 I HN 0.387 nan 8.210 nan 0.000 0.421 75 V N 6.205 125.933 119.914 -0.310 0.000 2.350 75 V HA 0.321 4.441 4.120 0.000 0.000 0.276 75 V C -0.705 175.218 176.094 -0.284 0.000 1.028 75 V CA -0.423 61.722 62.300 -0.258 0.000 0.860 75 V CB 0.666 32.263 31.823 -0.376 0.000 0.990 75 V HN 0.434 nan 8.190 nan 0.000 0.453 76 Y N 2.835 123.111 120.300 -0.039 0.000 2.387 76 Y HA 0.563 5.113 4.550 0.000 0.000 0.330 76 Y C 0.407 176.314 175.900 0.012 0.000 1.133 76 Y CA -0.414 57.678 58.100 -0.013 0.000 1.152 76 Y CB 1.759 40.185 38.460 -0.056 0.000 1.215 76 Y HN 0.607 nan 8.280 nan 0.000 0.466 77 E N 1.266 121.634 120.200 0.280 0.000 2.248 77 E HA 0.718 5.068 4.350 0.000 0.000 0.267 77 E C -0.848 175.976 176.600 0.373 0.000 0.877 77 E CA -0.659 55.878 56.400 0.228 0.000 0.759 77 E CB 1.885 31.663 29.700 0.129 0.000 1.182 77 E HN 0.865 nan 8.360 nan 0.000 0.418 78 G N 1.298 110.318 108.800 0.366 0.000 2.328 78 G HA2 0.121 4.081 3.960 0.000 0.000 0.295 78 G HA3 0.121 4.081 3.960 0.000 0.000 0.295 78 G C -1.045 174.037 174.900 0.304 0.000 1.413 78 G CA -0.807 44.503 45.100 0.350 0.000 0.817 78 G HN 0.388 nan 8.290 nan 0.000 0.546 79 T N 1.047 115.694 114.554 0.155 0.000 2.831 79 T HA 0.319 4.670 4.350 0.000 0.000 0.291 79 T C 0.697 175.527 174.700 0.218 0.000 0.981 79 T CA 1.860 64.036 62.100 0.126 0.000 1.174 79 T CB 0.526 69.416 68.868 0.037 0.000 0.929 79 T HN 1.111 nan 8.240 nan 0.000 0.532 80 D N 1.610 122.102 120.400 0.152 0.000 2.772 80 D HA -0.250 4.390 4.640 0.000 0.000 0.233 80 D C 1.189 177.572 176.300 0.137 0.000 1.143 80 D CA 0.828 54.903 54.000 0.125 0.000 0.700 80 D CB -1.044 39.820 40.800 0.107 0.000 1.076 80 D HN 0.692 nan 8.370 nan 0.000 0.430 81 A N -0.345 122.559 122.820 0.140 0.000 1.940 81 A HA -0.148 4.172 4.320 0.000 0.000 0.219 81 A C 2.411 179.866 177.584 -0.216 0.000 1.176 81 A CA 1.570 53.539 52.037 -0.113 0.000 0.631 81 A CB -0.411 18.546 19.000 -0.072 0.000 0.814 81 A HN 0.550 nan 8.150 nan 0.000 0.446 82 I N -1.037 119.486 120.570 -0.079 0.000 2.113 82 I HA -0.225 3.945 4.170 0.000 0.000 0.238 82 I C 2.876 178.946 176.117 -0.079 0.000 1.070 82 I CA 1.657 62.913 61.300 -0.073 0.000 1.332 82 I CB -0.348 37.639 38.000 -0.020 0.000 1.044 82 I HN 0.409 nan 8.210 nan 0.000 0.402 83 S N 0.518 116.194 115.700 -0.039 0.000 2.356 83 S HA -0.164 4.306 4.470 0.000 0.000 0.223 83 S C 2.132 176.709 174.600 -0.037 0.000 1.032 83 S CA 1.255 59.440 58.200 -0.026 0.000 1.005 83 S CB -0.084 63.118 63.200 0.004 0.000 0.867 83 S HN 0.220 nan 8.310 nan 0.000 0.449 84 K N 0.820 121.203 120.400 -0.028 0.000 2.057 84 K HA 0.048 4.368 4.320 0.000 0.000 0.207 84 K C 2.051 178.590 176.600 -0.103 0.000 1.049 84 K CA 1.222 57.514 56.287 0.007 0.000 0.931 84 K CB -0.534 32.094 32.500 0.215 0.000 0.714 84 K HN 0.494 nan 8.250 nan 0.000 0.440 85 I N 0.606 121.004 120.570 -0.287 0.000 2.546 85 I HA -0.162 4.008 4.170 0.000 0.000 0.255 85 I C 2.532 178.542 176.117 -0.179 0.000 1.163 85 I CA 0.467 61.575 61.300 -0.319 0.000 1.457 85 I CB -0.105 37.597 38.000 -0.496 0.000 1.092 85 I HN 0.055 nan 8.210 nan 0.000 0.434 86 R N 1.207 121.624 120.500 -0.139 0.000 2.081 86 R HA -0.096 4.244 4.340 0.000 0.000 0.235 86 R C 2.304 178.566 176.300 -0.063 0.000 1.131 86 R CA 1.398 57.441 56.100 -0.095 0.000 0.960 86 R CB -0.397 29.860 30.300 -0.072 0.000 0.856 86 R HN 0.364 nan 8.270 nan 0.000 0.436 87 R N -0.109 120.361 120.500 -0.049 0.000 2.092 87 R HA -0.100 4.241 4.340 0.000 0.000 0.231 87 R C 2.219 178.503 176.300 -0.027 0.000 1.119 87 R CA 0.854 56.938 56.100 -0.026 0.000 0.970 87 R CB -0.360 29.935 30.300 -0.009 0.000 0.864 87 R HN 0.038 nan 8.270 nan 0.000 0.440 88 L N 1.489 122.688 121.223 -0.040 0.000 2.046 88 L HA -0.209 4.131 4.340 0.000 0.000 0.208 88 L C 2.521 179.366 176.870 -0.042 0.000 1.077 88 L CA 1.736 56.553 54.840 -0.038 0.000 0.747 88 L CB -0.697 41.329 42.059 -0.056 0.000 0.896 88 L HN 0.208 nan 8.230 nan 0.000 0.432 89 Q N -0.744 119.022 119.800 -0.056 0.000 2.061 89 Q HA -0.044 4.296 4.340 0.000 0.000 0.204 89 Q C 1.363 177.349 176.000 -0.024 0.000 0.984 89 Q CA 1.334 57.112 55.803 -0.042 0.000 0.846 89 Q CB -0.205 28.499 28.738 -0.056 0.000 0.902 89 Q HN 0.565 nan 8.270 nan 0.000 0.421 90 G N 1.084 109.870 108.800 -0.024 0.000 2.564 90 G HA2 -0.385 3.575 3.960 0.000 0.000 0.273 90 G HA3 -0.385 3.575 3.960 0.000 0.000 0.273 90 G C -0.359 174.536 174.900 -0.008 0.000 1.242 90 G CA 0.270 45.362 45.100 -0.014 0.000 0.951 90 G HN 0.843 nan 8.290 nan 0.000 0.564 91 N N -1.652 117.044 118.700 -0.006 0.000 2.853 91 N HA 0.540 5.280 4.740 0.000 0.000 0.258 91 N C 1.063 176.568 175.510 -0.008 0.000 1.444 91 N CA -0.257 52.790 53.050 -0.005 0.000 0.837 91 N CB 0.420 38.905 38.487 -0.004 0.000 1.489 91 N HN 1.404 nan 8.380 nan 0.000 0.529 92 I N -2.292 118.271 120.570 -0.012 0.000 3.083 92 I HA 0.076 4.246 4.170 0.000 0.000 0.273 92 I C 0.403 176.512 176.117 -0.012 0.000 1.297 92 I CA 0.841 62.133 61.300 -0.014 0.000 1.452 92 I CB -0.387 37.600 38.000 -0.021 0.000 1.078 92 I HN 0.370 nan 8.210 nan 0.000 0.484 93 L N 0.655 121.873 121.223 -0.010 0.000 2.529 93 L HA 0.171 4.511 4.340 0.000 0.000 0.223 93 L C 0.339 177.206 176.870 -0.006 0.000 1.113 93 L CA 0.349 55.184 54.840 -0.008 0.000 0.861 93 L CB -0.135 41.920 42.059 -0.006 0.000 1.012 93 L HN 0.158 nan 8.230 nan 0.000 0.461 94 T N 1.469 116.020 114.554 -0.006 0.000 2.947 94 T HA 0.327 4.677 4.350 0.000 0.000 0.337 94 T C -2.429 172.267 174.700 -0.005 0.000 1.139 94 T CA -1.313 60.784 62.100 -0.005 0.000 0.992 94 T CB 1.214 70.079 68.868 -0.004 0.000 1.043 94 T HN -0.190 nan 8.240 nan 0.000 0.498 95 P HA 0.314 nan 4.420 nan 0.000 0.267 95 P C 1.162 178.459 177.300 -0.004 0.000 1.200 95 P CA 0.797 63.894 63.100 -0.005 0.000 0.772 95 P CB 0.505 32.202 31.700 -0.004 0.000 0.855 96 G N 0.446 109.243 108.800 -0.005 0.000 2.254 96 G HA2 -0.187 3.773 3.960 0.000 0.000 0.225 96 G HA3 -0.187 3.773 3.960 0.000 0.000 0.225 96 G C 0.343 175.240 174.900 -0.005 0.000 1.003 96 G CA 0.294 45.391 45.100 -0.004 0.000 0.622 96 G HN 0.845 nan 8.290 nan 0.000 0.507 97 T N -1.170 113.380 114.554 -0.007 0.000 2.936 97 T HA 0.752 5.102 4.350 0.000 0.000 0.282 97 T C 1.668 176.362 174.700 -0.010 0.000 1.003 97 T CA -0.156 61.939 62.100 -0.009 0.000 1.005 97 T CB 1.755 70.617 68.868 -0.010 0.000 1.097 97 T HN 0.175 nan 8.240 nan 0.000 0.532 98 I N 0.336 120.898 120.570 -0.013 0.000 2.142 98 I HA -0.125 4.045 4.170 0.000 0.000 0.240 98 I C 3.122 179.236 176.117 -0.006 0.000 1.078 98 I CA 1.263 62.557 61.300 -0.011 0.000 1.343 98 I CB -0.319 37.672 38.000 -0.015 0.000 1.046 98 I HN 0.648 nan 8.210 nan 0.000 0.405 99 R N 0.546 121.043 120.500 -0.005 0.000 2.092 99 R HA -0.090 4.250 4.340 0.000 0.000 0.231 99 R C 2.408 178.704 176.300 -0.006 0.000 1.119 99 R CA 1.380 57.478 56.100 -0.002 0.000 0.970 99 R CB -0.682 29.617 30.300 -0.001 0.000 0.864 99 R HN 0.466 nan 8.270 nan 0.000 0.440 100 G N 0.918 109.714 108.800 -0.007 0.000 2.422 100 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 100 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 100 G C 0.852 175.748 174.900 -0.007 0.000 1.146 100 G CA 0.843 45.939 45.100 -0.007 0.000 0.769 100 G HN 0.211 nan 8.290 nan 0.000 0.547 101 D N -0.136 120.260 120.400 -0.006 0.000 2.213 101 D HA 0.085 4.725 4.640 0.000 0.000 0.205 101 D C 2.348 178.645 176.300 -0.005 0.000 0.961 101 D CA 0.520 54.517 54.000 -0.006 0.000 0.853 101 D CB 0.267 41.064 40.800 -0.006 0.000 0.967 101 D HN 0.350 nan 8.370 nan 0.000 0.496 102 L N -0.770 120.450 121.223 -0.004 0.000 2.840 102 L HA 0.402 4.742 4.340 0.000 0.000 0.249 102 L C 0.688 177.557 176.870 -0.002 0.000 1.119 102 L CA -0.153 54.686 54.840 -0.002 0.000 0.930 102 L CB 0.628 42.686 42.059 -0.001 0.000 1.295 102 L HN -0.174 nan 8.230 nan 0.000 0.534 103 A N 0.147 122.964 122.820 -0.004 0.000 2.354 103 A HA 0.646 4.966 4.320 0.000 0.000 0.321 103 A C -0.295 177.279 177.584 -0.017 0.000 1.125 103 A CA -0.235 51.797 52.037 -0.008 0.000 0.799 103 A CB 1.198 20.195 19.000 -0.005 0.000 1.293 103 A HN 0.105 nan 8.150 nan 0.000 0.452 104 N N -0.205 118.478 118.700 -0.027 0.000 2.471 104 N HA 0.201 4.941 4.740 0.000 0.000 0.270 104 N C -1.597 173.885 175.510 -0.047 0.000 1.490 104 N CA -0.018 53.013 53.050 -0.031 0.000 0.850 104 N CB 0.500 38.972 38.487 -0.025 0.000 1.411 104 N HN 0.725 nan 8.380 nan 0.000 0.488 105 D N -0.919 119.443 120.400 -0.063 0.000 2.756 105 D HA 0.254 4.894 4.640 0.000 0.000 0.226 105 D C 0.373 176.609 176.300 -0.106 0.000 1.186 105 D CA -0.602 53.342 54.000 -0.093 0.000 0.845 105 D CB 1.321 42.045 40.800 -0.126 0.000 1.610 105 D HN -0.076 nan 8.370 nan 0.000 0.465 106 I N 2.467 122.965 120.570 -0.120 0.000 2.830 106 I HA 0.126 4.296 4.170 0.000 0.000 0.263 106 I C 1.767 177.776 176.117 -0.180 0.000 1.230 106 I CA 1.220 62.441 61.300 -0.132 0.000 1.480 106 I CB -0.150 37.771 38.000 -0.132 0.000 1.095 106 I HN 0.479 nan 8.210 nan 0.000 0.455 107 R N 0.159 120.521 120.500 -0.230 0.000 2.167 107 R HA 0.189 4.529 4.340 0.000 0.000 0.195 107 R C 0.400 176.453 176.300 -0.410 0.000 1.027 107 R CA 0.044 55.957 56.100 -0.312 0.000 1.114 107 R CB 0.116 30.189 30.300 -0.378 0.000 1.075 107 R HN 0.238 nan 8.270 nan 0.000 0.538 108 E N 2.525 122.431 120.200 -0.491 0.000 1.802 108 E HA 0.019 4.369 4.350 0.000 0.000 0.265 108 E C -0.820 175.718 176.600 -0.103 0.000 1.168 108 E CA -0.154 55.984 56.400 -0.436 0.000 1.033 108 E CB 0.391 29.837 29.700 -0.423 0.000 1.095 108 E HN 0.394 nan 8.360 nan 0.000 0.436 109 N N 3.259 121.965 118.700 0.011 0.000 2.351 109 N HA 0.108 4.848 4.740 0.000 0.000 0.254 109 N C 0.626 176.189 175.510 0.087 0.000 1.241 109 N CA -0.358 52.713 53.050 0.035 0.000 0.883 109 N CB 0.084 38.578 38.487 0.011 0.000 1.202 109 N HN 0.420 nan 8.380 nan 0.000 0.512 110 L N -1.790 119.517 121.223 0.141 0.000 3.737 110 L HA -0.278 4.062 4.340 0.000 0.000 0.370 110 L C 0.060 176.994 176.870 0.106 0.000 0.709 110 L CA 1.762 56.672 54.840 0.117 0.000 2.983 110 L CB -1.020 41.075 42.059 0.060 0.000 0.704 110 L HN 0.472 nan 8.230 nan 0.000 0.728 111 I N -1.290 119.344 120.570 0.107 0.000 2.752 111 I HA 0.446 4.616 4.170 0.000 0.000 0.295 111 I C -0.716 175.491 176.117 0.149 0.000 1.219 111 I CA -0.680 60.681 61.300 0.101 0.000 1.030 111 I CB 2.002 40.032 38.000 0.050 0.000 1.259 111 I HN 0.168 nan 8.210 nan 0.000 0.423 112 H N 6.404 125.518 119.070 0.074 0.000 2.469 112 H HA 0.855 5.412 4.556 0.000 0.000 0.342 112 H C -1.369 174.008 175.328 0.082 0.000 1.115 112 H CA -0.259 55.855 56.048 0.110 0.000 1.204 112 H CB 1.823 31.680 29.762 0.159 0.000 1.492 112 H HN 0.718 nan 8.280 nan 0.000 0.499 113 A N 3.522 125.950 122.820 -0.654 0.000 2.393 113 A HA 0.477 4.797 4.320 0.000 0.000 0.306 113 A C -0.507 176.719 177.584 -0.597 0.000 1.050 113 A CA -0.806 50.951 52.037 -0.467 0.000 0.724 113 A CB 1.192 20.064 19.000 -0.215 0.000 1.248 113 A HN 0.788 nan 8.150 nan 0.000 0.424 114 S N 1.185 116.752 115.700 -0.222 0.000 2.561 114 S HA 0.085 4.555 4.470 0.000 0.000 0.294 114 S C 0.708 175.273 174.600 -0.059 0.000 1.294 114 S CA 0.812 58.996 58.200 -0.028 0.000 1.055 114 S CB 0.426 63.672 63.200 0.077 0.000 0.819 114 S HN 0.817 nan 8.310 nan 0.000 0.503 115 D N -0.288 120.110 120.400 -0.003 0.000 2.349 115 D HA 0.109 4.749 4.640 0.000 0.000 0.214 115 D C 0.486 176.793 176.300 0.010 0.000 1.063 115 D CA 0.042 54.043 54.000 0.000 0.000 0.847 115 D CB 0.034 40.855 40.800 0.034 0.000 0.933 115 D HN 0.433 nan 8.370 nan 0.000 0.513 116 S N -1.721 113.990 115.700 0.018 0.000 2.611 116 S HA 0.266 4.736 4.470 0.000 0.000 0.268 116 S C 0.457 175.071 174.600 0.023 0.000 1.156 116 S CA -0.850 57.361 58.200 0.018 0.000 0.817 116 S CB 1.348 64.560 63.200 0.020 0.000 1.122 116 S HN -0.129 nan 8.310 nan 0.000 0.466 117 E N 0.625 120.838 120.200 0.021 0.000 2.058 117 E HA -0.178 4.172 4.350 0.000 0.000 0.194 117 E C 0.790 177.407 176.600 0.030 0.000 0.997 117 E CA 1.722 58.138 56.400 0.026 0.000 0.801 117 E CB -0.239 29.475 29.700 0.022 0.000 0.746 117 E HN 0.610 nan 8.360 nan 0.000 0.450 118 D N 0.413 120.828 120.400 0.025 0.000 2.097 118 D HA -0.131 4.509 4.640 0.000 0.000 0.195 118 D C 2.268 178.585 176.300 0.028 0.000 0.989 118 D CA 1.747 55.761 54.000 0.023 0.000 0.827 118 D CB -0.340 40.470 40.800 0.015 0.000 0.966 118 D HN 0.145 nan 8.370 nan 0.000 0.456 119 S N 0.611 116.330 115.700 0.030 0.000 2.423 119 S HA -0.007 4.463 4.470 0.000 0.000 0.231 119 S C 2.140 176.779 174.600 0.064 0.000 1.014 119 S CA 1.045 59.267 58.200 0.036 0.000 0.965 119 S CB -0.161 63.064 63.200 0.041 0.000 0.785 119 S HN 0.240 nan 8.310 nan 0.000 0.495 120 A N 1.861 124.722 122.820 0.069 0.000 1.877 120 A HA 0.064 4.384 4.320 0.000 0.000 0.216 120 A C 2.425 180.068 177.584 0.099 0.000 1.186 120 A CA 1.673 53.765 52.037 0.092 0.000 0.620 120 A CB -1.235 17.805 19.000 0.066 0.000 0.822 120 A HN 0.441 nan 8.150 nan 0.000 0.443 121 V N 0.659 120.617 119.914 0.072 0.000 2.287 121 V HA -0.275 3.845 4.120 0.000 0.000 0.248 121 V C 2.424 178.565 176.094 0.079 0.000 1.053 121 V CA 2.519 64.861 62.300 0.070 0.000 1.027 121 V CB -0.838 31.015 31.823 0.049 0.000 0.646 121 V HN 0.638 nan 8.190 nan 0.000 0.447 122 D N -0.091 120.345 120.400 0.061 0.000 2.097 122 D HA -0.168 4.472 4.640 0.000 0.000 0.195 122 D C 2.228 178.572 176.300 0.073 0.000 0.989 122 D CA 1.550 55.576 54.000 0.045 0.000 0.827 122 D CB -0.059 40.749 40.800 0.013 0.000 0.966 122 D HN 0.573 nan 8.370 nan 0.000 0.456 123 E N -0.415 119.856 120.200 0.118 0.000 2.107 123 E HA -0.062 4.288 4.350 0.000 0.000 0.191 123 E C 2.391 179.221 176.600 0.382 0.000 0.982 123 E CA 0.348 56.891 56.400 0.238 0.000 0.809 123 E CB 0.069 29.933 29.700 0.272 0.000 0.756 123 E HN 0.368 nan 8.360 nan 0.000 0.459 124 I N 1.362 122.119 120.570 0.311 0.000 2.286 124 I HA -0.284 3.886 4.170 0.000 0.000 0.248 124 I C 2.601 178.925 176.117 0.344 0.000 1.115 124 I CA 1.337 62.860 61.300 0.372 0.000 1.392 124 I CB -0.308 37.831 38.000 0.232 0.000 1.065 124 I HN 0.141 nan 8.210 nan 0.000 0.418 125 S N 0.836 116.656 115.700 0.201 0.000 2.402 125 S HA -0.088 4.382 4.470 0.000 0.000 0.229 125 S C 1.948 176.591 174.600 0.072 0.000 1.021 125 S CA 0.735 59.015 58.200 0.133 0.000 0.974 125 S CB -0.682 62.563 63.200 0.074 0.000 0.800 125 S HN 0.412 nan 8.310 nan 0.000 0.484 126 I N -0.506 120.074 120.570 0.016 0.000 2.202 126 I HA -0.076 4.094 4.170 0.000 0.000 0.242 126 I C 2.208 178.119 176.117 -0.343 0.000 1.091 126 I CA 1.386 62.554 61.300 -0.221 0.000 1.368 126 I CB -0.277 37.502 38.000 -0.368 0.000 1.058 126 I HN 0.351 nan 8.210 nan 0.000 0.410 127 W N -0.617 120.673 121.300 -0.017 0.000 2.812 127 W HA 0.099 4.759 4.660 0.000 0.000 0.263 127 W C 0.479 176.742 176.519 -0.427 0.000 1.284 127 W CA -0.089 57.130 57.345 -0.208 0.000 1.430 127 W CB 0.172 29.494 29.460 -0.231 0.000 1.088 127 W HN -0.127 nan 8.180 nan 0.000 0.623 128 F N 0.833 120.961 119.950 0.297 0.000 2.564 128 F HA 0.298 4.825 4.527 0.000 0.000 0.329 128 F C -1.611 174.263 175.800 0.123 0.000 1.458 128 F CA -2.209 55.914 58.000 0.205 0.000 1.117 128 F CB 0.436 39.544 39.000 0.179 0.000 1.383 128 F HN -0.275 nan 8.300 nan 0.000 0.571 129 P HA -0.169 nan 4.420 nan 0.000 0.218 129 P C 0.610 177.981 177.300 0.118 0.000 1.149 129 P CA 1.147 64.315 63.100 0.114 0.000 0.817 129 P CB 0.173 31.907 31.700 0.056 0.000 0.785 130 E N 0.000 120.283 120.200 0.138 0.000 2.725 130 E HA 0.000 4.350 4.350 0.000 0.000 0.291 130 E CA 0.000 56.467 56.400 0.112 0.000 0.976 130 E CB 0.000 29.769 29.700 0.116 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440