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 6chy_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVIAEAK KENIIAAAQA DATA SEQUENCE GASGWVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.390 177.584 -0.324 0.000 1.274 2 A CA 0.000 51.690 52.037 -0.579 0.000 0.836 2 A CB 0.000 17.870 19.000 -1.883 0.000 0.831 3 D N 0.250 120.505 120.400 -0.241 0.000 2.383 3 D HA 0.321 4.961 4.640 0.000 0.000 0.252 3 D C 0.652 176.923 176.300 -0.050 0.000 1.166 3 D CA 0.070 53.996 54.000 -0.124 0.000 0.879 3 D CB 0.922 41.673 40.800 -0.082 0.000 1.164 3 D HN 0.310 nan 8.370 nan 0.000 0.462 4 K N 2.520 122.828 120.400 -0.153 0.000 2.555 4 K HA 0.015 4.335 4.320 0.000 0.000 0.193 4 K C 0.294 176.887 176.600 -0.012 0.000 1.032 4 K CA 0.525 56.644 56.287 -0.281 0.000 1.004 4 K CB 0.212 32.503 32.500 -0.349 0.000 0.804 4 K HN 0.632 nan 8.250 nan 0.000 0.496 5 E N 0.232 120.456 120.200 0.040 0.000 2.693 5 E HA 0.053 4.403 4.350 0.000 0.000 0.214 5 E C -0.512 176.130 176.600 0.070 0.000 0.990 5 E CA -0.306 56.131 56.400 0.062 0.000 1.047 5 E CB 0.349 30.053 29.700 0.007 0.000 1.039 5 E HN -0.032 nan 8.360 nan 0.000 0.475 6 L N 2.081 123.370 121.223 0.110 0.000 2.455 6 L HA 0.096 4.436 4.340 0.000 0.000 0.272 6 L C 0.054 176.942 176.870 0.030 0.000 1.174 6 L CA 0.432 55.284 54.840 0.020 0.000 0.869 6 L CB 0.423 42.475 42.059 -0.011 0.000 1.130 6 L HN -0.192 nan 8.230 nan 0.000 0.474 7 K N 4.623 124.994 120.400 -0.049 0.000 2.258 7 K HA 0.252 4.572 4.320 0.000 0.000 0.284 7 K C -1.347 175.264 176.600 0.020 0.000 1.051 7 K CA -0.360 55.897 56.287 -0.051 0.000 0.923 7 K CB 0.384 32.709 32.500 -0.290 0.000 1.046 7 K HN 0.468 nan 8.250 nan 0.000 0.474 8 F N 4.434 124.494 119.950 0.183 0.000 2.411 8 F HA 0.297 4.825 4.527 0.000 0.000 0.352 8 F C -0.245 175.769 175.800 0.357 0.000 1.123 8 F CA -0.885 57.280 58.000 0.275 0.000 1.044 8 F CB 1.147 40.235 39.000 0.146 0.000 1.135 8 F HN 0.330 nan 8.300 nan 0.000 0.461 9 L N 5.546 127.126 121.223 0.595 0.000 2.262 9 L HA 0.519 4.859 4.340 0.000 0.000 0.288 9 L C -0.878 176.156 176.870 0.273 0.000 1.035 9 L CA -0.389 54.667 54.840 0.359 0.000 0.820 9 L CB 1.024 43.087 42.059 0.007 0.000 1.204 9 L HN 0.327 nan 8.230 nan 0.000 0.424 10 V N 6.667 126.709 119.914 0.215 0.000 2.322 10 V HA 0.201 4.321 4.120 0.000 0.000 0.258 10 V C -0.020 176.141 176.094 0.112 0.000 1.074 10 V CA -0.508 61.884 62.300 0.153 0.000 0.909 10 V CB 0.939 32.830 31.823 0.112 0.000 1.090 10 V HN 0.469 nan 8.190 nan 0.000 0.486 11 V N 4.504 124.485 119.914 0.112 0.000 2.389 11 V HA 0.484 4.604 4.120 0.000 0.000 0.264 11 V C -0.121 176.031 176.094 0.098 0.000 1.049 11 V CA 0.034 62.385 62.300 0.085 0.000 0.932 11 V CB 0.966 32.828 31.823 0.065 0.000 1.011 11 V HN 0.859 nan 8.190 nan 0.000 0.475 12 D N 3.192 123.645 120.400 0.087 0.000 2.795 12 D HA 0.069 4.709 4.640 0.000 0.000 0.206 12 D C 0.399 176.760 176.300 0.102 0.000 1.278 12 D CA -0.362 53.703 54.000 0.108 0.000 0.839 12 D CB 2.032 42.904 40.800 0.120 0.000 1.700 12 D HN 0.609 nan 8.370 nan 0.000 0.549 13 D N 2.087 122.559 120.400 0.120 0.000 2.310 13 D HA -0.122 4.518 4.640 0.000 0.000 0.212 13 D C 0.503 176.924 176.300 0.201 0.000 0.965 13 D CA 0.194 54.269 54.000 0.124 0.000 0.879 13 D CB -0.012 40.848 40.800 0.101 0.000 0.921 13 D HN 0.146 nan 8.370 nan 0.000 0.510 14 F N 2.287 122.256 119.950 0.032 0.000 2.361 14 F HA 0.294 4.821 4.527 0.000 0.000 0.364 14 F C 1.549 177.361 175.800 0.020 0.000 1.120 14 F CA -1.567 56.447 58.000 0.024 0.000 1.102 14 F CB 1.278 40.292 39.000 0.024 0.000 1.183 14 F HN -0.124 nan 8.300 nan 0.000 0.476 15 S N 2.191 117.759 115.700 -0.220 0.000 2.381 15 S HA -0.274 4.196 4.470 0.000 0.000 0.230 15 S C 1.892 176.215 174.600 -0.462 0.000 1.052 15 S CA 2.166 60.201 58.200 -0.275 0.000 1.068 15 S CB -1.041 62.047 63.200 -0.186 0.000 0.918 15 S HN 0.706 nan 8.310 nan 0.000 0.448 16 T N 1.373 115.321 114.554 -1.009 0.000 2.759 16 T HA -0.021 4.329 4.350 0.000 0.000 0.269 16 T C 1.721 176.117 174.700 -0.507 0.000 1.042 16 T CA 1.769 63.344 62.100 -0.875 0.000 1.140 16 T CB -0.421 67.760 68.868 -1.146 0.000 0.864 16 T HN 0.355 nan 8.240 nan 0.000 0.455 17 M N 0.957 120.281 119.600 -0.460 0.000 2.123 17 M HA 0.105 4.586 4.480 0.000 0.000 0.263 17 M C 2.097 178.351 176.300 -0.076 0.000 1.069 17 M CA 1.402 56.648 55.300 -0.089 0.000 1.133 17 M CB -0.314 32.378 32.600 0.153 0.000 1.356 17 M HN 0.009 nan 8.290 nan 0.000 0.415 18 R N -1.227 119.224 120.500 -0.081 0.000 2.127 18 R HA -0.172 4.168 4.340 0.000 0.000 0.238 18 R C 2.446 178.713 176.300 -0.055 0.000 1.134 18 R CA 1.617 57.695 56.100 -0.037 0.000 0.975 18 R CB -0.666 29.618 30.300 -0.027 0.000 0.865 18 R HN 0.422 nan 8.270 nan 0.000 0.447 19 R N 1.166 121.606 120.500 -0.100 0.000 2.062 19 R HA 0.006 4.346 4.340 0.000 0.000 0.229 19 R C 2.103 178.351 176.300 -0.087 0.000 1.128 19 R CA 1.064 57.108 56.100 -0.093 0.000 0.960 19 R CB -0.982 29.242 30.300 -0.127 0.000 0.855 19 R HN 0.300 nan 8.270 nan 0.000 0.432 20 I N 0.733 121.239 120.570 -0.107 0.000 2.113 20 I HA -0.237 3.933 4.170 0.000 0.000 0.238 20 I C 2.603 178.653 176.117 -0.112 0.000 1.070 20 I CA 2.082 63.311 61.300 -0.119 0.000 1.332 20 I CB -0.530 37.380 38.000 -0.150 0.000 1.044 20 I HN 0.138 nan 8.210 nan 0.000 0.402 21 V N 0.911 120.770 119.914 -0.092 0.000 2.233 21 V HA -0.391 3.729 4.120 0.000 0.000 0.252 21 V C 2.590 178.638 176.094 -0.077 0.000 1.063 21 V CA 2.555 64.822 62.300 -0.055 0.000 1.032 21 V CB -1.009 30.822 31.823 0.014 0.000 0.645 21 V HN 0.455 nan 8.190 nan 0.000 0.446 22 R N 0.171 120.633 120.500 -0.063 0.000 2.117 22 R HA -0.210 4.131 4.340 0.000 0.000 0.243 22 R C 2.202 178.472 176.300 -0.050 0.000 1.143 22 R CA 1.991 58.058 56.100 -0.056 0.000 0.968 22 R CB -0.335 29.950 30.300 -0.025 0.000 0.863 22 R HN 0.574 nan 8.270 nan 0.000 0.444 23 N N 0.188 118.856 118.700 -0.054 0.000 2.216 23 N HA -0.092 4.649 4.740 0.000 0.000 0.183 23 N C 1.712 177.196 175.510 -0.043 0.000 1.017 23 N CA 1.066 54.089 53.050 -0.045 0.000 0.861 23 N CB 0.029 38.483 38.487 -0.055 0.000 0.986 23 N HN 0.280 nan 8.380 nan 0.000 0.428 24 L N 0.563 121.750 121.223 -0.060 0.000 2.023 24 L HA -0.060 4.280 4.340 0.000 0.000 0.205 24 L C 2.334 179.182 176.870 -0.038 0.000 1.073 24 L CA 0.701 55.514 54.840 -0.044 0.000 0.745 24 L CB -0.643 41.392 42.059 -0.039 0.000 0.900 24 L HN 0.097 nan 8.230 nan 0.000 0.435 25 L N 0.299 121.460 121.223 -0.103 0.000 1.990 25 L HA -0.298 4.042 4.340 0.000 0.000 0.213 25 L C 2.836 179.733 176.870 0.045 0.000 1.072 25 L CA 1.668 56.424 54.840 -0.139 0.000 0.755 25 L CB -0.634 41.199 42.059 -0.376 0.000 0.889 25 L HN 0.317 nan 8.230 nan 0.000 0.432 26 K N 0.627 121.033 120.400 0.011 0.000 2.034 26 K HA -0.281 4.039 4.320 0.000 0.000 0.214 26 K C 1.861 178.484 176.600 0.039 0.000 1.051 26 K CA 2.260 58.567 56.287 0.032 0.000 0.931 26 K CB -0.156 32.349 32.500 0.009 0.000 0.715 26 K HN 0.361 nan 8.250 nan 0.000 0.446 27 E N 0.214 120.430 120.200 0.026 0.000 2.204 27 E HA -0.108 4.242 4.350 0.000 0.000 0.195 27 E C 1.426 178.054 176.600 0.048 0.000 0.990 27 E CA 0.828 57.243 56.400 0.026 0.000 0.821 27 E CB 0.052 29.760 29.700 0.012 0.000 0.750 27 E HN 0.353 nan 8.360 nan 0.000 0.477 28 L N -0.516 120.766 121.223 0.099 0.000 2.653 28 L HA 0.248 4.588 4.340 0.000 0.000 0.232 28 L C 1.133 178.062 176.870 0.098 0.000 1.169 28 L CA 0.113 55.044 54.840 0.153 0.000 0.951 28 L CB 0.135 42.361 42.059 0.279 0.000 1.181 28 L HN 0.236 nan 8.230 nan 0.000 0.460 29 G N -0.088 108.731 108.800 0.032 0.000 2.162 29 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 29 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 29 G C 0.020 174.862 174.900 -0.097 0.000 0.976 29 G CA -0.246 44.810 45.100 -0.074 0.000 0.655 29 G HN 0.265 nan 8.290 nan 0.000 0.533 30 F N 1.196 121.163 119.950 0.028 0.000 2.309 30 F HA 0.445 4.972 4.527 0.000 0.000 0.366 30 F C 1.105 176.930 175.800 0.042 0.000 1.104 30 F CA -0.766 57.277 58.000 0.071 0.000 1.179 30 F CB 0.766 39.836 39.000 0.118 0.000 1.437 30 F HN 0.024 nan 8.300 nan 0.000 0.528 31 N N 0.670 119.485 118.700 0.192 0.000 2.353 31 N HA -0.079 4.661 4.740 0.000 0.000 0.185 31 N C 0.520 176.108 175.510 0.131 0.000 1.098 31 N CA -0.009 53.114 53.050 0.122 0.000 0.872 31 N CB 0.077 38.602 38.487 0.064 0.000 0.970 31 N HN 0.219 nan 8.380 nan 0.000 0.467 32 N N 1.398 120.209 118.700 0.185 0.000 3.188 32 N HA 0.080 4.820 4.740 0.000 0.000 0.279 32 N C -1.543 174.091 175.510 0.207 0.000 1.213 32 N CA -0.021 53.122 53.050 0.154 0.000 1.138 32 N CB 0.013 38.571 38.487 0.120 0.000 1.417 32 N HN -0.182 nan 8.380 nan 0.000 0.526 33 V N 1.926 121.947 119.914 0.179 0.000 2.417 33 V HA 0.459 4.579 4.120 0.000 0.000 0.291 33 V C -0.092 176.098 176.094 0.159 0.000 1.024 33 V CA -0.777 61.637 62.300 0.191 0.000 0.861 33 V CB 1.700 33.595 31.823 0.119 0.000 0.985 33 V HN 0.278 nan 8.190 nan 0.000 0.436 34 E N 3.480 123.816 120.200 0.227 0.000 2.299 34 E HA 0.679 5.030 4.350 0.000 0.000 0.265 34 E C -0.700 176.024 176.600 0.208 0.000 0.911 34 E CA -0.683 55.856 56.400 0.232 0.000 0.789 34 E CB 2.611 32.524 29.700 0.355 0.000 1.246 34 E HN 0.876 nan 8.360 nan 0.000 0.427 35 E N -0.366 119.918 120.200 0.140 0.000 2.446 35 E HA 0.873 5.223 4.350 0.000 0.000 0.276 35 E C -1.126 175.512 176.600 0.064 0.000 0.969 35 E CA -1.359 55.099 56.400 0.098 0.000 0.800 35 E CB 2.009 31.751 29.700 0.070 0.000 1.341 35 E HN 0.372 nan 8.360 nan 0.000 0.460 36 A N 0.247 123.096 122.820 0.047 0.000 2.569 36 A HA 0.445 4.765 4.320 0.000 0.000 0.290 36 A C -0.097 177.507 177.584 0.034 0.000 1.136 36 A CA -0.644 51.410 52.037 0.028 0.000 0.710 36 A CB 1.475 20.477 19.000 0.003 0.000 1.303 36 A HN 0.674 nan 8.150 nan 0.000 0.413 37 E N -0.204 120.012 120.200 0.027 0.000 2.460 37 E HA 0.151 4.501 4.350 0.000 0.000 0.200 37 E C -0.592 176.028 176.600 0.032 0.000 1.011 37 E CA 0.938 57.359 56.400 0.035 0.000 0.912 37 E CB 0.312 30.032 29.700 0.033 0.000 0.953 37 E HN 0.782 nan 8.360 nan 0.000 0.494 38 D N -2.000 118.411 120.400 0.018 0.000 2.851 38 D HA 0.176 4.816 4.640 0.000 0.000 0.339 38 D C 0.895 177.191 176.300 -0.006 0.000 1.347 38 D CA -0.383 53.622 54.000 0.008 0.000 0.888 38 D CB 0.132 40.934 40.800 0.004 0.000 1.431 38 D HN -0.170 nan 8.370 nan 0.000 0.509 39 G N -0.629 108.160 108.800 -0.019 0.000 2.408 39 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 39 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 39 G C 1.293 176.173 174.900 -0.032 0.000 1.150 39 G CA 1.202 46.283 45.100 -0.031 0.000 0.776 39 G HN 0.293 nan 8.290 nan 0.000 0.542 40 V N 1.465 121.363 119.914 -0.026 0.000 2.237 40 V HA -0.181 3.939 4.120 0.000 0.000 0.245 40 V C 2.534 178.614 176.094 -0.023 0.000 1.046 40 V CA 2.198 64.484 62.300 -0.024 0.000 1.007 40 V CB -0.592 31.220 31.823 -0.018 0.000 0.638 40 V HN 0.371 nan 8.190 nan 0.000 0.445 41 D N 0.559 120.949 120.400 -0.017 0.000 2.126 41 D HA -0.234 4.407 4.640 0.000 0.000 0.190 41 D C 2.114 178.394 176.300 -0.035 0.000 1.001 41 D CA 2.127 56.118 54.000 -0.015 0.000 0.841 41 D CB -0.294 40.504 40.800 -0.003 0.000 0.949 41 D HN 0.370 nan 8.370 nan 0.000 0.446 42 A N 0.508 123.301 122.820 -0.044 0.000 1.873 42 A HA -0.178 4.142 4.320 0.000 0.000 0.218 42 A C 2.694 180.214 177.584 -0.107 0.000 1.193 42 A CA 1.778 53.767 52.037 -0.080 0.000 0.629 42 A CB -1.114 17.852 19.000 -0.058 0.000 0.826 42 A HN 0.411 nan 8.150 nan 0.000 0.447 43 L N 0.378 121.557 121.223 -0.073 0.000 2.051 43 L HA -0.274 4.066 4.340 0.000 0.000 0.214 43 L C 2.332 179.169 176.870 -0.055 0.000 1.076 43 L CA 1.802 56.605 54.840 -0.062 0.000 0.758 43 L CB -0.793 41.241 42.059 -0.042 0.000 0.890 43 L HN 0.670 nan 8.230 nan 0.000 0.433 44 N N -0.498 118.176 118.700 -0.043 0.000 2.424 44 N HA -0.115 4.625 4.740 0.000 0.000 0.178 44 N C 1.530 177.023 175.510 -0.028 0.000 1.060 44 N CA 0.545 53.580 53.050 -0.025 0.000 0.901 44 N CB -0.109 38.372 38.487 -0.010 0.000 0.979 44 N HN 0.356 nan 8.380 nan 0.000 0.451 45 K N 0.892 121.250 120.400 -0.069 0.000 2.025 45 K HA 0.107 4.428 4.320 0.000 0.000 0.207 45 K C 2.100 178.617 176.600 -0.139 0.000 1.049 45 K CA 0.788 57.025 56.287 -0.084 0.000 0.933 45 K CB -0.080 32.339 32.500 -0.136 0.000 0.714 45 K HN 0.110 nan 8.250 nan 0.000 0.438 46 L N 1.119 122.194 121.223 -0.246 0.000 2.093 46 L HA -0.178 4.162 4.340 0.000 0.000 0.208 46 L C 2.326 179.186 176.870 -0.017 0.000 1.085 46 L CA 0.871 55.595 54.840 -0.193 0.000 0.755 46 L CB -0.418 41.535 42.059 -0.176 0.000 0.904 46 L HN 0.213 nan 8.230 nan 0.000 0.435 47 Q N 0.100 119.892 119.800 -0.013 0.000 2.368 47 Q HA -0.143 4.197 4.340 0.000 0.000 0.210 47 Q C 2.140 178.164 176.000 0.041 0.000 0.982 47 Q CA 1.395 57.205 55.803 0.013 0.000 0.884 47 Q CB -0.212 28.529 28.738 0.005 0.000 0.933 47 Q HN 0.549 nan 8.270 nan 0.000 0.460 48 A N 0.417 123.279 122.820 0.070 0.000 2.218 48 A HA 0.373 4.694 4.320 0.000 0.000 0.209 48 A C 1.057 178.702 177.584 0.102 0.000 1.168 48 A CA 0.839 52.927 52.037 0.085 0.000 0.804 48 A CB -0.199 18.864 19.000 0.105 0.000 0.834 48 A HN 0.392 nan 8.150 nan 0.000 0.482 49 G N -2.594 106.287 108.800 0.135 0.000 2.828 49 G HA2 0.341 4.301 3.960 0.000 0.000 0.463 49 G HA3 0.341 4.301 3.960 0.000 0.000 0.463 49 G C 1.069 176.061 174.900 0.153 0.000 1.394 49 G CA 0.337 45.515 45.100 0.129 0.000 0.862 49 G HN 2.054 nan 8.290 nan 0.000 0.540 50 G N -2.273 106.566 108.800 0.065 0.000 2.254 50 G HA2 -0.112 3.848 3.960 0.000 0.000 0.225 50 G HA3 -0.112 3.848 3.960 0.000 0.000 0.225 50 G C 0.557 175.339 174.900 -0.196 0.000 1.003 50 G CA 0.940 45.992 45.100 -0.079 0.000 0.622 50 G HN 1.675 nan 8.290 nan 0.000 0.507 51 Y N 0.602 120.913 120.300 0.018 0.000 2.304 51 Y HA 0.494 5.045 4.550 0.000 0.000 0.327 51 Y C 1.625 177.521 175.900 -0.006 0.000 1.209 51 Y CA 0.993 59.104 58.100 0.018 0.000 1.299 51 Y CB 1.747 40.226 38.460 0.031 0.000 1.249 51 Y HN 0.155 nan 8.280 nan 0.000 0.519 52 G N 0.961 109.816 108.800 0.092 0.000 2.695 52 G HA2 0.119 4.080 3.960 0.000 0.000 0.205 52 G HA3 0.119 4.080 3.960 0.000 0.000 0.205 52 G C -0.929 173.984 174.900 0.022 0.000 1.068 52 G CA 0.212 45.326 45.100 0.022 0.000 0.842 52 G HN 0.398 nan 8.290 nan 0.000 0.628 53 F N 0.118 119.964 119.950 -0.174 0.000 2.631 53 F HA 0.697 5.224 4.527 0.000 0.000 0.308 53 F C -1.390 174.438 175.800 0.046 0.000 1.097 53 F CA -1.088 56.787 58.000 -0.208 0.000 0.952 53 F CB 2.456 40.995 39.000 -0.768 0.000 1.307 53 F HN -0.129 nan 8.300 nan 0.000 0.450 54 V N 5.388 125.491 119.914 0.316 0.000 2.577 54 V HA 0.502 4.622 4.120 0.000 0.000 0.303 54 V C -0.636 175.692 176.094 0.390 0.000 1.042 54 V CA -0.655 61.822 62.300 0.295 0.000 0.872 54 V CB 1.942 33.820 31.823 0.091 0.000 0.998 54 V HN 0.524 nan 8.190 nan 0.000 0.423 55 I N 3.592 124.388 120.570 0.376 0.000 2.378 55 I HA 0.603 4.774 4.170 0.000 0.000 0.291 55 I C -0.108 176.133 176.117 0.206 0.000 0.992 55 I CA -0.175 61.306 61.300 0.302 0.000 1.154 55 I CB 2.013 40.163 38.000 0.251 0.000 1.315 55 I HN 0.596 nan 8.210 nan 0.000 0.448 56 S N 4.866 120.678 115.700 0.186 0.000 2.571 56 S HA 0.317 4.788 4.470 0.000 0.000 0.284 56 S C -0.855 173.865 174.600 0.200 0.000 1.128 56 S CA -0.744 57.555 58.200 0.165 0.000 0.970 56 S CB 1.520 64.800 63.200 0.133 0.000 1.039 56 S HN 0.585 nan 8.310 nan 0.000 0.485 57 D N 1.813 122.326 120.400 0.189 0.000 2.371 57 D HA 0.158 4.798 4.640 0.000 0.000 0.242 57 D C 0.235 176.702 176.300 0.279 0.000 1.218 57 D CA -0.160 53.979 54.000 0.232 0.000 0.945 57 D CB 0.568 41.490 40.800 0.203 0.000 1.137 57 D HN 0.660 nan 8.370 nan 0.000 0.464 58 W N 0.684 122.022 121.300 0.063 0.000 2.560 58 W HA 0.043 4.703 4.660 0.001 0.000 0.303 58 W C 0.695 177.231 176.519 0.030 0.000 1.151 58 W CA 0.304 57.673 57.345 0.039 0.000 1.426 58 W CB -0.429 29.049 29.460 0.029 0.000 1.135 58 W HN 0.315 nan 8.180 nan 0.000 0.522 59 N N 0.378 119.224 118.700 0.244 0.000 2.514 59 N HA 0.414 5.155 4.740 0.000 0.000 0.277 59 N C -0.648 174.904 175.510 0.071 0.000 1.126 59 N CA 0.749 53.865 53.050 0.111 0.000 0.978 59 N CB 0.406 38.970 38.487 0.128 0.000 1.106 59 N HN -0.218 nan 8.380 nan 0.000 0.461 60 M N 1.060 120.675 119.600 0.025 0.000 2.624 60 M HA 0.272 4.752 4.480 0.000 0.000 0.286 60 M C -2.831 173.468 176.300 -0.002 0.000 1.095 60 M CA -1.385 53.929 55.300 0.023 0.000 0.865 60 M CB 1.846 34.461 32.600 0.024 0.000 1.762 60 M HN 0.256 nan 8.290 nan 0.000 0.527 61 P HA 0.472 nan 4.420 nan 0.000 0.276 61 P C -0.223 177.070 177.300 -0.012 0.000 1.261 61 P CA 0.142 63.240 63.100 -0.003 0.000 0.800 61 P CB 0.550 32.254 31.700 0.007 0.000 1.066 62 N N -1.694 116.996 118.700 -0.016 0.000 2.629 62 N HA -0.207 4.533 4.740 0.000 0.000 0.220 62 N C 0.012 175.502 175.510 -0.033 0.000 0.198 62 N CA 1.573 54.611 53.050 -0.020 0.000 4.104 62 N CB -1.067 37.412 38.487 -0.014 0.000 0.889 62 N HN 0.512 nan 8.380 nan 0.000 0.227 63 M N 2.052 121.628 119.600 -0.039 0.000 2.284 63 M HA 0.185 4.665 4.480 0.000 0.000 0.281 63 M C -1.709 174.552 176.300 -0.065 0.000 1.083 63 M CA -0.512 54.754 55.300 -0.057 0.000 0.965 63 M CB 1.729 34.298 32.600 -0.052 0.000 1.717 63 M HN 0.302 nan 8.290 nan 0.000 0.479 64 D N 3.104 123.441 120.400 -0.105 0.000 2.451 64 D HA 0.472 5.112 4.640 0.000 0.000 0.259 64 D C 1.032 177.227 176.300 -0.176 0.000 1.201 64 D CA 0.051 53.966 54.000 -0.142 0.000 1.028 64 D CB 0.520 41.203 40.800 -0.196 0.000 1.095 64 D HN 0.666 nan 8.370 nan 0.000 0.539 65 G N -0.394 108.277 108.800 -0.215 0.000 2.480 65 G HA2 -0.255 3.706 3.960 0.000 0.000 0.216 65 G HA3 -0.255 3.706 3.960 0.000 0.000 0.216 65 G C 1.324 176.064 174.900 -0.267 0.000 1.200 65 G CA 1.198 46.191 45.100 -0.179 0.000 0.782 65 G HN 0.445 nan 8.290 nan 0.000 0.554 66 L N 0.976 121.834 121.223 -0.609 0.000 1.990 66 L HA -0.116 4.224 4.340 0.000 0.000 0.213 66 L C 2.770 179.498 176.870 -0.236 0.000 1.072 66 L CA 2.524 57.097 54.840 -0.445 0.000 0.755 66 L CB -0.977 40.667 42.059 -0.693 0.000 0.889 66 L HN 0.462 nan 8.230 nan 0.000 0.432 67 E N -0.882 119.166 120.200 -0.253 0.000 2.114 67 E HA -0.298 4.052 4.350 0.000 0.000 0.199 67 E C 2.125 178.662 176.600 -0.106 0.000 1.008 67 E CA 1.664 57.970 56.400 -0.157 0.000 0.810 67 E CB -0.438 29.176 29.700 -0.145 0.000 0.739 67 E HN 0.463 nan 8.360 nan 0.000 0.456 68 L N 0.721 121.886 121.223 -0.097 0.000 2.109 68 L HA -0.084 4.256 4.340 0.000 0.000 0.207 68 L C 2.128 178.972 176.870 -0.044 0.000 1.086 68 L CA 1.137 55.942 54.840 -0.060 0.000 0.760 68 L CB -0.242 41.791 42.059 -0.045 0.000 0.910 68 L HN 0.125 nan 8.230 nan 0.000 0.437 69 L N -0.478 120.720 121.223 -0.040 0.000 2.027 69 L HA -0.162 4.179 4.340 0.000 0.000 0.206 69 L C 2.420 179.275 176.870 -0.024 0.000 1.074 69 L CA 1.737 56.567 54.840 -0.017 0.000 0.745 69 L CB -0.593 41.474 42.059 0.013 0.000 0.898 69 L HN 0.174 nan 8.230 nan 0.000 0.433 70 K N -0.888 119.489 120.400 -0.038 0.000 2.103 70 K HA -0.148 4.173 4.320 0.000 0.000 0.207 70 K C 1.820 178.401 176.600 -0.032 0.000 1.048 70 K CA 2.103 58.369 56.287 -0.035 0.000 0.930 70 K CB -0.481 31.990 32.500 -0.048 0.000 0.716 70 K HN 0.454 nan 8.250 nan 0.000 0.444 71 T N 1.191 115.723 114.554 -0.037 0.000 2.812 71 T HA -0.030 4.320 4.350 0.000 0.000 0.264 71 T C 1.928 176.611 174.700 -0.028 0.000 1.042 71 T CA 0.962 63.042 62.100 -0.033 0.000 1.140 71 T CB -0.169 68.677 68.868 -0.037 0.000 0.870 71 T HN 0.105 nan 8.240 nan 0.000 0.445 72 I N 0.664 121.217 120.570 -0.029 0.000 2.226 72 I HA -0.136 4.034 4.170 0.000 0.000 0.245 72 I C 2.851 178.954 176.117 -0.023 0.000 1.100 72 I CA 1.092 62.376 61.300 -0.028 0.000 1.374 72 I CB -0.249 37.731 38.000 -0.032 0.000 1.057 72 I HN 0.053 nan 8.210 nan 0.000 0.413 73 R N 0.782 121.269 120.500 -0.021 0.000 2.148 73 R HA 0.039 4.379 4.340 0.000 0.000 0.223 73 R C 1.782 178.073 176.300 -0.014 0.000 1.088 73 R CA 1.245 57.335 56.100 -0.017 0.000 0.985 73 R CB -0.324 29.969 30.300 -0.012 0.000 0.880 73 R HN 0.311 nan 8.270 nan 0.000 0.451 74 A N 0.706 123.517 122.820 -0.015 0.000 2.379 74 A HA 0.044 4.364 4.320 0.000 0.000 0.236 74 A C -0.170 177.406 177.584 -0.013 0.000 1.272 74 A CA -0.244 51.785 52.037 -0.013 0.000 0.886 74 A CB 0.135 19.126 19.000 -0.015 0.000 0.962 74 A HN -0.034 nan 8.150 nan 0.000 0.504 75 D N -0.701 119.691 120.400 -0.013 0.000 2.344 75 D HA 0.430 5.071 4.640 0.000 0.000 0.239 75 D C 1.401 177.696 176.300 -0.009 0.000 1.064 75 D CA 0.435 54.428 54.000 -0.012 0.000 0.829 75 D CB 1.744 42.535 40.800 -0.015 0.000 1.129 75 D HN 0.063 nan 8.370 nan 0.000 0.506 76 G N 3.153 111.949 108.800 -0.007 0.000 2.586 76 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 76 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 76 G C 1.282 176.180 174.900 -0.003 0.000 1.216 76 G CA 1.527 46.624 45.100 -0.005 0.000 0.786 76 G HN 0.593 nan 8.290 nan 0.000 0.583 77 A N 0.892 123.711 122.820 -0.002 0.000 1.872 77 A HA 0.132 4.452 4.320 0.000 0.000 0.214 77 A C 2.368 179.952 177.584 -0.000 0.000 1.187 77 A CA 1.965 54.003 52.037 0.001 0.000 0.614 77 A CB -0.352 18.651 19.000 0.005 0.000 0.826 77 A HN 0.654 nan 8.150 nan 0.000 0.442 78 M N 0.172 119.770 119.600 -0.003 0.000 2.571 78 M HA 0.173 4.654 4.480 0.000 0.000 0.235 78 M C 1.194 177.484 176.300 -0.017 0.000 1.216 78 M CA 0.839 56.134 55.300 -0.008 0.000 0.979 78 M CB -0.191 32.404 32.600 -0.008 0.000 1.616 78 M HN 0.303 nan 8.290 nan 0.000 0.469 79 S N 0.892 116.584 115.700 -0.014 0.000 2.399 79 S HA 0.008 4.479 4.470 0.000 0.000 0.231 79 S C 1.751 176.338 174.600 -0.021 0.000 1.022 79 S CA 0.954 59.144 58.200 -0.016 0.000 0.983 79 S CB -0.368 62.825 63.200 -0.011 0.000 0.803 79 S HN 0.675 nan 8.310 nan 0.000 0.480 80 A N 0.310 123.117 122.820 -0.022 0.000 2.348 80 A HA 0.562 4.883 4.320 0.000 0.000 0.224 80 A C 0.573 178.128 177.584 -0.048 0.000 1.227 80 A CA -0.501 51.520 52.037 -0.028 0.000 0.885 80 A CB -0.295 18.695 19.000 -0.017 0.000 0.933 80 A HN 0.492 nan 8.150 nan 0.000 0.506 81 L N 1.298 122.485 121.223 -0.060 0.000 2.456 81 L HA 0.323 4.663 4.340 0.000 0.000 0.272 81 L C -2.446 174.305 176.870 -0.198 0.000 1.189 81 L CA -1.383 53.397 54.840 -0.100 0.000 0.846 81 L CB 0.225 42.245 42.059 -0.065 0.000 1.111 81 L HN -0.012 nan 8.230 nan 0.000 0.475 82 P HA 0.169 nan 4.420 nan 0.000 0.269 82 P C -1.452 175.459 177.300 -0.649 0.000 1.209 82 P CA -0.064 62.653 63.100 -0.637 0.000 0.776 82 P CB 0.746 31.667 31.700 -1.298 0.000 0.876 83 V N 3.437 123.103 119.914 -0.413 0.000 2.610 83 V HA 0.186 4.306 4.120 0.000 0.000 0.288 83 V C -0.523 175.566 176.094 -0.009 0.000 1.055 83 V CA -0.505 61.696 62.300 -0.165 0.000 0.902 83 V CB 1.652 33.435 31.823 -0.067 0.000 1.030 83 V HN 0.364 nan 8.190 nan 0.000 0.448 84 L N 6.093 127.391 121.223 0.125 0.000 2.276 84 L HA 0.637 4.977 4.340 0.000 0.000 0.286 84 L C -0.166 176.806 176.870 0.170 0.000 1.061 84 L CA 0.196 55.143 54.840 0.179 0.000 0.807 84 L CB 1.107 43.328 42.059 0.270 0.000 1.177 84 L HN 0.535 nan 8.230 nan 0.000 0.429 85 M N 6.159 125.867 119.600 0.181 0.000 2.129 85 M HA 0.305 4.785 4.480 0.000 0.000 0.348 85 M C -0.634 175.775 176.300 0.182 0.000 1.116 85 M CA -0.434 55.005 55.300 0.232 0.000 1.022 85 M CB 1.367 34.153 32.600 0.309 0.000 1.599 85 M HN 0.441 nan 8.290 nan 0.000 0.449 86 V N 6.873 126.901 119.914 0.190 0.000 2.539 86 V HA 0.692 4.813 4.120 0.000 0.000 0.292 86 V C -0.457 175.722 176.094 0.142 0.000 1.045 86 V CA -0.547 61.844 62.300 0.151 0.000 0.945 86 V CB 1.425 33.389 31.823 0.235 0.000 0.993 86 V HN 0.840 nan 8.190 nan 0.000 0.464 87 I N 3.970 124.583 120.570 0.071 0.000 2.892 87 I HA 0.797 4.968 4.170 0.000 0.000 0.306 87 I C 0.804 176.941 176.117 0.032 0.000 1.078 87 I CA -0.482 60.796 61.300 -0.037 0.000 1.032 87 I CB 2.127 39.938 38.000 -0.314 0.000 1.229 87 I HN 0.577 nan 8.210 nan 0.000 0.435 88 A N 2.950 125.774 122.820 0.006 0.000 2.067 88 A HA 0.083 4.404 4.320 0.000 0.000 0.219 88 A C 0.625 178.212 177.584 0.004 0.000 1.158 88 A CA 1.495 53.547 52.037 0.025 0.000 0.661 88 A CB -0.521 18.493 19.000 0.024 0.000 0.801 88 A HN 0.912 nan 8.150 nan 0.000 0.452 89 E N -3.489 116.688 120.200 -0.038 0.000 2.389 89 E HA 0.404 4.754 4.350 0.000 0.000 0.281 89 E C -0.820 175.744 176.600 -0.060 0.000 1.111 89 E CA -0.361 56.026 56.400 -0.023 0.000 0.869 89 E CB 0.567 30.257 29.700 -0.017 0.000 1.259 89 E HN 0.297 nan 8.360 nan 0.000 0.434 90 A N 1.722 124.530 122.820 -0.019 0.000 3.051 90 A HA 0.120 4.440 4.320 0.000 0.000 0.257 90 A C 0.340 177.863 177.584 -0.101 0.000 1.785 90 A CA -0.031 51.982 52.037 -0.040 0.000 1.420 90 A CB -0.751 18.288 19.000 0.065 0.000 1.063 90 A HN 0.334 nan 8.150 nan 0.000 0.630 91 K N 1.451 121.757 120.400 -0.157 0.000 2.351 91 K HA 0.097 4.417 4.320 0.000 0.000 0.287 91 K C 1.029 177.508 176.600 -0.203 0.000 1.068 91 K CA 0.344 56.537 56.287 -0.157 0.000 0.998 91 K CB -0.002 32.389 32.500 -0.180 0.000 0.968 91 K HN 0.508 nan 8.250 nan 0.000 0.464 92 K N 2.675 122.986 120.400 -0.148 0.000 2.049 92 K HA -0.302 4.019 4.320 0.000 0.000 0.219 92 K C 1.143 177.632 176.600 -0.184 0.000 1.056 92 K CA 2.564 58.759 56.287 -0.153 0.000 0.946 92 K CB -0.019 32.426 32.500 -0.091 0.000 0.723 92 K HN 0.599 nan 8.250 nan 0.000 0.453 93 E N 0.456 120.573 120.200 -0.138 0.000 2.153 93 E HA -0.145 4.205 4.350 0.000 0.000 0.194 93 E C 1.705 178.226 176.600 -0.132 0.000 0.988 93 E CA 1.075 57.414 56.400 -0.102 0.000 0.811 93 E CB -0.150 29.519 29.700 -0.052 0.000 0.746 93 E HN 0.270 nan 8.360 nan 0.000 0.466 94 N N 0.042 118.592 118.700 -0.251 0.000 2.171 94 N HA -0.027 4.713 4.740 0.000 0.000 0.184 94 N C 1.719 176.884 175.510 -0.575 0.000 1.021 94 N CA 0.821 53.574 53.050 -0.495 0.000 0.854 94 N CB -0.070 37.962 38.487 -0.757 0.000 0.994 94 N HN 0.193 nan 8.380 nan 0.000 0.426 95 I N 0.532 120.735 120.570 -0.611 0.000 2.252 95 I HA -0.160 4.010 4.170 0.000 0.000 0.245 95 I C 1.868 177.658 176.117 -0.546 0.000 1.102 95 I CA 0.779 61.559 61.300 -0.867 0.000 1.385 95 I CB -0.155 37.189 38.000 -1.094 0.000 1.064 95 I HN 0.034 nan 8.210 nan 0.000 0.414 96 I N 0.866 121.233 120.570 -0.337 0.000 2.226 96 I HA -0.276 3.895 4.170 0.000 0.000 0.245 96 I C 2.807 178.872 176.117 -0.087 0.000 1.100 96 I CA 1.310 62.500 61.300 -0.183 0.000 1.374 96 I CB -0.456 37.469 38.000 -0.124 0.000 1.057 96 I HN 0.180 nan 8.210 nan 0.000 0.413 97 A N 0.713 123.517 122.820 -0.026 0.000 1.902 97 A HA -0.170 4.151 4.320 0.000 0.000 0.217 97 A C 2.520 180.168 177.584 0.106 0.000 1.181 97 A CA 1.951 54.034 52.037 0.077 0.000 0.623 97 A CB -0.786 18.329 19.000 0.191 0.000 0.818 97 A HN 0.436 nan 8.150 nan 0.000 0.443 98 A N -0.294 122.599 122.820 0.122 0.000 1.872 98 A HA 0.251 4.571 4.320 0.000 0.000 0.214 98 A C 2.517 180.141 177.584 0.068 0.000 1.187 98 A CA 1.893 54.021 52.037 0.151 0.000 0.614 98 A CB -1.031 18.072 19.000 0.171 0.000 0.826 98 A HN 1.019 nan 8.150 nan 0.000 0.442 99 A N -0.827 121.988 122.820 -0.009 0.000 1.902 99 A HA -0.219 4.102 4.320 0.000 0.000 0.217 99 A C 2.188 179.790 177.584 0.029 0.000 1.181 99 A CA 1.849 53.903 52.037 0.028 0.000 0.623 99 A CB -0.631 18.363 19.000 -0.010 0.000 0.818 99 A HN 0.642 nan 8.150 nan 0.000 0.443 100 Q N -0.604 119.201 119.800 0.009 0.000 2.030 100 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 100 Q C 1.895 177.907 176.000 0.020 0.000 0.986 100 Q CA 1.653 57.463 55.803 0.012 0.000 0.843 100 Q CB -0.335 28.406 28.738 0.005 0.000 0.904 100 Q HN 0.611 nan 8.270 nan 0.000 0.420 101 A N -0.543 122.294 122.820 0.029 0.000 2.261 101 A HA 0.261 4.581 4.320 0.000 0.000 0.208 101 A C 1.161 178.761 177.584 0.027 0.000 1.223 101 A CA 0.795 52.847 52.037 0.025 0.000 0.833 101 A CB -0.706 18.310 19.000 0.026 0.000 0.830 101 A HN 0.642 nan 8.150 nan 0.000 0.483 102 G N -1.962 106.857 108.800 0.032 0.000 2.137 102 G HA2 0.098 4.058 3.960 0.000 0.000 0.237 102 G HA3 0.098 4.058 3.960 0.000 0.000 0.237 102 G C 0.336 175.257 174.900 0.036 0.000 1.002 102 G CA 0.198 45.316 45.100 0.029 0.000 0.702 102 G HN 1.649 nan 8.290 nan 0.000 0.515 103 A N 0.290 123.150 122.820 0.066 0.000 2.492 103 A HA 0.670 4.991 4.320 0.000 0.000 0.254 103 A C 1.612 179.246 177.584 0.084 0.000 1.091 103 A CA 1.072 53.162 52.037 0.088 0.000 0.768 103 A CB 0.321 19.414 19.000 0.154 0.000 1.028 103 A HN 1.105 nan 8.150 nan 0.000 0.498 104 S N 1.696 117.416 115.700 0.032 0.000 2.423 104 S HA 0.241 4.711 4.470 0.000 0.000 0.231 104 S C 1.018 175.654 174.600 0.061 0.000 1.014 104 S CA 0.970 59.179 58.200 0.016 0.000 0.965 104 S CB -0.145 63.017 63.200 -0.064 0.000 0.785 104 S HN 1.547 nan 8.310 nan 0.000 0.495 105 G N 0.014 108.878 108.800 0.106 0.000 2.451 105 G HA2 0.486 4.446 3.960 0.000 0.000 0.292 105 G HA3 0.486 4.446 3.960 0.000 0.000 0.292 105 G C -2.204 172.812 174.900 0.193 0.000 1.427 105 G CA -0.759 44.394 45.100 0.089 0.000 0.792 105 G HN 0.398 nan 8.290 nan 0.000 0.498 106 W N -0.530 120.726 121.300 -0.074 0.000 3.127 106 W HA 0.811 5.471 4.660 0.000 0.000 0.330 106 W C -1.831 174.586 176.519 -0.170 0.000 1.187 106 W CA -1.587 55.693 57.345 -0.109 0.000 1.198 106 W CB 1.803 31.194 29.460 -0.116 0.000 1.408 106 W HN 0.783 nan 8.180 nan 0.000 0.529 107 V N 4.011 123.805 119.914 -0.201 0.000 2.841 107 V HA 0.678 4.798 4.120 0.000 0.000 0.310 107 V C -1.409 174.608 176.094 -0.128 0.000 1.090 107 V CA -1.018 61.044 62.300 -0.395 0.000 0.930 107 V CB 2.306 33.643 31.823 -0.810 0.000 1.014 107 V HN 0.616 nan 8.190 nan 0.000 0.425 108 V N 7.223 127.135 119.914 -0.005 0.000 2.432 108 V HA 0.415 4.536 4.120 0.000 0.000 0.275 108 V C 0.193 176.471 176.094 0.306 0.000 1.043 108 V CA -0.596 61.786 62.300 0.137 0.000 0.925 108 V CB 1.434 33.329 31.823 0.121 0.000 0.985 108 V HN 0.934 nan 8.190 nan 0.000 0.466 109 K N 6.837 127.436 120.400 0.332 0.000 2.201 109 K HA 0.557 4.877 4.320 0.000 0.000 0.278 109 K C -2.590 174.105 176.600 0.158 0.000 1.027 109 K CA -1.504 54.995 56.287 0.353 0.000 0.909 109 K CB 1.386 34.066 32.500 0.301 0.000 1.062 109 K HN 0.419 nan 8.250 nan 0.000 0.465 110 P HA 0.099 nan 4.420 nan 0.000 0.276 110 P C -1.174 176.188 177.300 0.104 0.000 1.230 110 P CA -0.237 62.884 63.100 0.034 0.000 0.776 110 P CB 0.195 31.891 31.700 -0.008 0.000 0.888 111 F N -0.737 119.214 119.950 0.002 0.000 2.620 111 F HA 0.709 5.237 4.527 0.000 0.000 0.320 111 F C -0.042 175.746 175.800 -0.020 0.000 1.069 111 F CA -1.249 56.742 58.000 -0.015 0.000 0.953 111 F CB 0.923 39.905 39.000 -0.029 0.000 1.322 111 F HN 0.336 nan 8.300 nan 0.000 0.479 112 T N -1.416 113.203 114.554 0.108 0.000 2.943 112 T HA 0.623 4.974 4.350 0.000 0.000 0.284 112 T C 0.979 175.758 174.700 0.132 0.000 1.015 112 T CA -0.224 61.903 62.100 0.045 0.000 1.042 112 T CB 1.534 70.424 68.868 0.037 0.000 1.055 112 T HN 1.131 nan 8.240 nan 0.000 0.500 113 A N 1.285 124.139 122.820 0.057 0.000 1.986 113 A HA 0.132 4.452 4.320 0.000 0.000 0.220 113 A C 2.525 180.142 177.584 0.054 0.000 1.171 113 A CA 2.001 54.071 52.037 0.055 0.000 0.640 113 A CB -1.442 17.571 19.000 0.022 0.000 0.811 113 A HN 1.269 nan 8.150 nan 0.000 0.451 114 A N -1.665 121.182 122.820 0.045 0.000 1.930 114 A HA 0.030 4.350 4.320 0.000 0.000 0.215 114 A C 2.274 179.867 177.584 0.015 0.000 1.176 114 A CA 1.984 54.038 52.037 0.028 0.000 0.632 114 A CB -0.895 18.117 19.000 0.021 0.000 0.819 114 A HN 0.396 nan 8.150 nan 0.000 0.445 115 T N 0.126 114.701 114.554 0.035 0.000 2.812 115 T HA -0.074 4.277 4.350 0.000 0.000 0.264 115 T C 1.855 176.523 174.700 -0.053 0.000 1.042 115 T CA 1.391 63.492 62.100 0.001 0.000 1.140 115 T CB -0.323 68.571 68.868 0.044 0.000 0.870 115 T HN 0.316 nan 8.240 nan 0.000 0.445 116 L N 1.680 122.923 121.223 0.033 0.000 1.970 116 L HA -0.037 4.303 4.340 0.000 0.000 0.212 116 L C 2.396 179.196 176.870 -0.116 0.000 1.071 116 L CA 2.059 56.879 54.840 -0.033 0.000 0.751 116 L CB -0.831 41.309 42.059 0.135 0.000 0.889 116 L HN 0.268 nan 8.230 nan 0.000 0.432 117 E N -0.696 119.478 120.200 -0.044 0.000 2.118 117 E HA -0.319 4.032 4.350 0.000 0.000 0.195 117 E C 2.123 178.686 176.600 -0.062 0.000 0.992 117 E CA 1.414 57.800 56.400 -0.023 0.000 0.804 117 E CB -0.173 29.562 29.700 0.058 0.000 0.741 117 E HN 0.691 nan 8.360 nan 0.000 0.458 118 E N 0.365 120.526 120.200 -0.065 0.000 2.070 118 E HA -0.272 4.078 4.350 0.000 0.000 0.197 118 E C 1.952 178.466 176.600 -0.142 0.000 1.004 118 E CA 1.690 58.041 56.400 -0.083 0.000 0.805 118 E CB 0.084 29.732 29.700 -0.086 0.000 0.744 118 E HN 0.007 nan 8.360 nan 0.000 0.451 119 K N -0.120 120.160 120.400 -0.201 0.000 2.057 119 K HA -0.025 4.295 4.320 0.000 0.000 0.206 119 K C 2.006 178.435 176.600 -0.285 0.000 1.050 119 K CA 0.920 57.053 56.287 -0.257 0.000 0.935 119 K CB -0.006 32.306 32.500 -0.313 0.000 0.715 119 K HN 0.157 nan 8.250 nan 0.000 0.439 120 L N 0.541 121.522 121.223 -0.403 0.000 2.131 120 L HA -0.115 4.225 4.340 0.000 0.000 0.206 120 L C 1.664 178.081 176.870 -0.755 0.000 1.087 120 L CA 0.674 55.048 54.840 -0.778 0.000 0.767 120 L CB -0.438 40.943 42.059 -1.131 0.000 0.917 120 L HN 0.181 nan 8.230 nan 0.000 0.441 121 N N 0.441 118.951 118.700 -0.316 0.000 2.104 121 N HA -0.168 4.573 4.740 0.000 0.000 0.190 121 N C 1.739 177.234 175.510 -0.025 0.000 1.024 121 N CA 1.151 54.183 53.050 -0.030 0.000 0.853 121 N CB -0.125 38.391 38.487 0.049 0.000 1.008 121 N HN 0.304 nan 8.380 nan 0.000 0.424 122 K N 0.699 121.044 120.400 -0.093 0.000 1.985 122 K HA -0.035 4.285 4.320 0.000 0.000 0.210 122 K C 2.170 178.756 176.600 -0.024 0.000 1.047 122 K CA 0.933 57.183 56.287 -0.060 0.000 0.932 122 K CB -0.351 32.084 32.500 -0.107 0.000 0.716 122 K HN 0.137 nan 8.250 nan 0.000 0.439 123 I N 0.652 121.188 120.570 -0.057 0.000 2.091 123 I HA -0.322 3.848 4.170 0.000 0.000 0.239 123 I C 2.221 178.434 176.117 0.159 0.000 1.061 123 I CA 1.356 62.675 61.300 0.031 0.000 1.317 123 I CB -0.520 37.525 38.000 0.076 0.000 1.031 123 I HN 0.015 nan 8.210 nan 0.000 0.401 124 F N 1.146 121.187 119.950 0.153 0.000 2.085 124 F HA -0.293 4.234 4.527 0.001 0.000 0.299 124 F C 2.683 178.535 175.800 0.086 0.000 1.096 124 F CA 1.467 59.551 58.000 0.139 0.000 1.227 124 F CB -1.205 37.882 39.000 0.144 0.000 0.983 124 F HN 0.165 nan 8.300 nan 0.000 0.482 125 E N 0.526 120.880 120.200 0.256 0.000 2.077 125 E HA -0.200 4.150 4.350 0.000 0.000 0.193 125 E C 2.094 178.756 176.600 0.104 0.000 0.989 125 E CA 1.580 58.068 56.400 0.148 0.000 0.800 125 E CB -0.277 29.484 29.700 0.102 0.000 0.746 125 E HN 0.578 nan 8.360 nan 0.000 0.452 126 K N 0.164 120.617 120.400 0.089 0.000 2.305 126 K HA 0.074 4.395 4.320 0.000 0.000 0.199 126 K C 2.049 178.689 176.600 0.067 0.000 1.047 126 K CA 0.435 56.759 56.287 0.062 0.000 0.976 126 K CB -0.043 32.483 32.500 0.043 0.000 0.765 126 K HN 0.042 nan 8.250 nan 0.000 0.474 127 L N 1.231 122.511 121.223 0.096 0.000 2.554 127 L HA 0.123 4.463 4.340 0.000 0.000 0.226 127 L C 0.667 177.587 176.870 0.084 0.000 1.137 127 L CA 0.515 55.407 54.840 0.087 0.000 0.863 127 L CB -0.555 41.569 42.059 0.108 0.000 0.985 127 L HN 0.598 nan 8.230 nan 0.000 0.451 128 G N 1.195 110.050 108.800 0.092 0.000 2.338 128 G HA2 -0.304 3.656 3.960 0.000 0.000 0.296 128 G HA3 -0.304 3.656 3.960 0.000 0.000 0.296 128 G C 0.142 175.079 174.900 0.060 0.000 1.040 128 G CA 0.256 45.397 45.100 0.069 0.000 1.004 128 G HN 0.242 nan 8.290 nan 0.000 0.509 129 M N 0.000 119.653 119.600 0.089 0.000 2.572 129 M HA 0.000 4.480 4.480 0.000 0.000 0.227 129 M CA 0.000 55.319 55.300 0.031 0.000 0.988 129 M CB 0.000 32.660 32.600 0.100 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411