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 2fz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEIVYWSGT GNTEAMANEI EAAVKAAGAD VESVRFEDTN VDDVASKDVI DATA SEQUENCE LLGCPAMGSE ELEDSVVEPF FTDLAPKLKG KKVGLFGSYG WGSGEWMDAW DATA SEQUENCE KQRTEDTGAT VIGTAIVNEM PDNAPECKEL GEAAAKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 V N 5.694 125.620 119.914 0.020 0.000 2.409 2 V HA 0.647 nan 4.120 nan 0.000 0.291 2 V C -2.805 173.311 176.094 0.036 0.000 1.020 2 V CA -2.098 60.220 62.300 0.030 0.000 0.848 2 V CB 3.312 35.152 31.823 0.028 0.000 0.990 2 V HN 0.845 9.046 8.190 0.017 0.000 0.430 3 E N 9.922 130.147 120.200 0.042 0.000 2.046 3 E HA 0.485 nan 4.350 nan 0.000 0.279 3 E C -1.158 175.479 176.600 0.061 0.000 0.989 3 E CA -1.870 54.550 56.400 0.033 0.000 0.798 3 E CB 1.491 31.200 29.700 0.014 0.000 1.086 3 E HN 0.156 8.543 8.360 0.045 0.000 0.399 4 I N 8.199 128.826 120.570 0.095 0.000 2.281 4 I HA 0.216 nan 4.170 nan 0.000 0.293 4 I C -1.428 174.768 176.117 0.132 0.000 1.085 4 I CA -0.146 61.286 61.300 0.219 0.000 1.257 4 I CB 0.033 38.191 38.000 0.262 0.000 1.430 4 I HN 0.793 8.939 8.210 0.079 0.111 0.489 5 V N 5.885 125.776 119.914 -0.038 0.000 2.328 5 V HA 0.671 nan 4.120 nan 0.000 0.278 5 V C -1.251 174.520 176.094 -0.539 0.000 1.021 5 V CA -2.669 59.325 62.300 -0.511 0.000 0.838 5 V CB -1.183 30.130 31.823 -0.850 0.000 0.999 5 V HN 1.001 9.118 8.190 0.053 0.106 0.447 6 Y N 1.971 122.172 120.300 -0.165 0.000 2.485 6 Y HA 0.840 nan 4.550 nan 0.000 0.345 6 Y C -2.489 173.653 175.900 0.403 0.000 0.998 6 Y CA -3.747 54.432 58.100 0.132 0.000 1.059 6 Y CB 2.945 41.557 38.460 0.254 0.000 1.234 6 Y HN 0.684 8.292 8.280 -1.120 0.000 0.461 7 W N 3.691 125.310 121.300 0.533 0.000 2.361 7 W HA 0.318 nan 4.660 nan 0.000 0.314 7 W C -1.899 174.769 176.519 0.249 0.000 1.041 7 W CA -0.993 56.551 57.345 0.331 0.000 1.241 7 W CB 2.258 31.790 29.460 0.119 0.000 1.279 7 W HN 1.116 9.662 8.180 0.811 0.121 0.436 8 S N 7.541 123.054 115.700 -0.311 0.000 2.640 8 S HA 0.349 nan 4.470 nan 0.000 0.320 8 S C 0.206 174.431 174.600 -0.626 0.000 1.097 8 S CA -1.816 56.228 58.200 -0.259 0.000 1.092 8 S CB 1.160 64.344 63.200 -0.028 0.000 0.988 8 S HN 0.437 8.432 8.310 -0.524 0.000 0.470 9 G N 5.413 113.895 108.800 -0.529 0.000 2.473 9 G HA2 0.024 nan 3.960 nan 0.000 0.212 9 G HA3 0.024 nan 3.960 nan 0.000 0.212 9 G C 0.428 175.236 174.900 -0.152 0.000 1.211 9 G CA 1.446 46.326 45.100 -0.367 0.000 0.813 9 G HN 0.705 8.841 8.290 -0.256 0.000 0.541 10 T N -1.941 112.573 114.554 -0.065 0.000 3.256 10 T HA 0.394 nan 4.350 nan 0.000 0.249 10 T C 1.121 175.804 174.700 -0.029 0.000 0.975 10 T CA -2.096 59.984 62.100 -0.033 0.000 1.011 10 T CB -1.280 67.586 68.868 -0.003 0.000 1.127 10 T HN -0.527 7.884 8.240 -0.031 -0.190 0.543 11 G N 2.609 111.381 108.800 -0.047 0.000 2.412 11 G HA2 -0.529 nan 3.960 nan 0.000 0.252 11 G HA3 -0.529 nan 3.960 nan 0.000 0.252 11 G C 0.673 175.558 174.900 -0.024 0.000 1.038 11 G CA 1.746 46.823 45.100 -0.040 0.000 0.628 11 G HN 0.184 8.370 8.290 -0.075 0.060 0.531 12 N N 1.644 120.344 118.700 0.001 0.000 2.055 12 N HA -0.441 nan 4.740 nan 0.000 0.200 12 N C 1.390 176.943 175.510 0.073 0.000 1.037 12 N CA 3.309 56.378 53.050 0.032 0.000 0.881 12 N CB -1.275 37.237 38.487 0.043 0.000 1.075 12 N HN 0.322 8.564 8.380 -0.002 0.137 0.470 13 T N -2.003 112.631 114.554 0.134 0.000 2.915 13 T HA -0.132 nan 4.350 nan 0.000 0.269 13 T C 2.129 176.902 174.700 0.121 0.000 1.071 13 T CA 2.938 65.196 62.100 0.263 0.000 1.132 13 T CB -0.779 68.294 68.868 0.343 0.000 0.878 13 T HN 0.126 8.443 8.240 0.129 0.000 0.479 14 E N 3.318 123.460 120.200 -0.097 0.000 2.017 14 E HA -0.391 nan 4.350 nan 0.000 0.193 14 E C 1.451 177.899 176.600 -0.254 0.000 0.997 14 E CA 3.020 59.190 56.400 -0.385 0.000 0.804 14 E CB -0.418 29.140 29.700 -0.238 0.000 0.757 14 E HN -0.592 7.746 8.360 -0.037 0.000 0.448 15 A N -1.136 121.611 122.820 -0.122 0.000 1.940 15 A HA -0.289 nan 4.320 nan 0.000 0.219 15 A C 2.296 179.827 177.584 -0.089 0.000 1.176 15 A CA 3.068 55.050 52.037 -0.091 0.000 0.631 15 A CB -0.883 18.086 19.000 -0.052 0.000 0.814 15 A HN -0.190 7.909 8.150 -0.086 0.000 0.446 16 M N -1.303 118.269 119.600 -0.048 0.000 2.065 16 M HA -0.486 nan 4.480 nan 0.000 0.259 16 M C 1.854 177.998 176.300 -0.260 0.000 1.069 16 M CA 3.825 59.084 55.300 -0.068 0.000 1.110 16 M CB 0.084 32.762 32.600 0.130 0.000 1.328 16 M HN 0.045 8.338 8.290 0.004 0.000 0.405 17 A N -1.829 120.828 122.820 -0.272 0.000 1.908 17 A HA -0.452 nan 4.320 nan 0.000 0.218 17 A C 1.693 179.129 177.584 -0.247 0.000 1.181 17 A CA 3.373 55.193 52.037 -0.362 0.000 0.627 17 A CB -1.053 17.788 19.000 -0.266 0.000 0.818 17 A HN 0.395 8.391 8.150 -0.073 0.111 0.445 18 N N -1.682 116.895 118.700 -0.205 0.000 2.120 18 N HA -0.427 nan 4.740 nan 0.000 0.188 18 N C 2.077 177.518 175.510 -0.115 0.000 1.024 18 N CA 3.864 56.832 53.050 -0.136 0.000 0.852 18 N CB -0.129 38.288 38.487 -0.116 0.000 1.003 18 N HN 0.298 8.540 8.380 -0.229 0.000 0.424 19 E N 0.998 121.121 120.200 -0.127 0.000 2.051 19 E HA -0.329 nan 4.350 nan 0.000 0.192 19 E C 2.281 178.809 176.600 -0.121 0.000 0.991 19 E CA 3.037 59.373 56.400 -0.108 0.000 0.799 19 E CB 0.035 29.674 29.700 -0.102 0.000 0.748 19 E HN -0.413 7.865 8.360 -0.137 0.000 0.449 20 I N -0.156 120.305 120.570 -0.182 0.000 2.127 20 I HA -0.621 nan 4.170 nan 0.000 0.241 20 I C 1.912 177.957 176.117 -0.121 0.000 1.075 20 I CA 4.317 65.505 61.300 -0.186 0.000 1.334 20 I CB -0.170 37.632 38.000 -0.330 0.000 1.040 20 I HN -0.160 7.908 8.210 -0.238 0.000 0.405 21 E N -0.748 119.386 120.200 -0.111 0.000 2.070 21 E HA -0.504 nan 4.350 nan 0.000 0.197 21 E C 2.316 178.887 176.600 -0.049 0.000 1.004 21 E CA 3.526 59.889 56.400 -0.062 0.000 0.805 21 E CB -0.326 29.345 29.700 -0.050 0.000 0.744 21 E HN 0.310 8.474 8.360 -0.143 0.111 0.451 22 A N -1.353 121.434 122.820 -0.055 0.000 1.902 22 A HA -0.264 nan 4.320 nan 0.000 0.217 22 A C 1.892 179.453 177.584 -0.038 0.000 1.181 22 A CA 3.141 55.153 52.037 -0.042 0.000 0.623 22 A CB -0.915 18.058 19.000 -0.044 0.000 0.818 22 A HN -0.053 8.056 8.150 -0.068 0.000 0.443 23 A N -2.608 120.184 122.820 -0.047 0.000 1.969 23 A HA -0.213 nan 4.320 nan 0.000 0.218 23 A C 2.296 179.860 177.584 -0.034 0.000 1.169 23 A CA 2.910 54.922 52.037 -0.040 0.000 0.635 23 A CB -0.485 18.485 19.000 -0.048 0.000 0.810 23 A HN -0.457 7.657 8.150 -0.060 0.000 0.445 24 V N -0.590 119.303 119.914 -0.036 0.000 2.270 24 V HA -0.498 nan 4.120 nan 0.000 0.245 24 V C 2.330 178.413 176.094 -0.018 0.000 1.043 24 V CA 4.442 66.727 62.300 -0.025 0.000 1.014 24 V CB -0.921 30.888 31.823 -0.024 0.000 0.645 24 V HN 0.134 8.224 8.190 -0.046 0.072 0.447 25 K N -0.789 119.599 120.400 -0.019 0.000 2.097 25 K HA -0.360 nan 4.320 nan 0.000 0.206 25 K C 2.573 179.164 176.600 -0.014 0.000 1.049 25 K CA 3.251 59.529 56.287 -0.015 0.000 0.933 25 K CB -0.305 32.186 32.500 -0.016 0.000 0.717 25 K HN 0.413 8.538 8.250 -0.024 0.111 0.442 26 A N -0.829 121.980 122.820 -0.017 0.000 1.978 26 A HA -0.152 nan 4.320 nan 0.000 0.220 26 A C 0.791 178.367 177.584 -0.012 0.000 1.170 26 A CA 2.615 54.643 52.037 -0.015 0.000 0.636 26 A CB -0.608 18.381 19.000 -0.018 0.000 0.810 26 A HN 0.202 8.340 8.150 -0.021 0.000 0.448 27 A N -3.247 119.566 122.820 -0.013 0.000 2.507 27 A HA 0.213 nan 4.320 nan 0.000 0.270 27 A C 0.168 177.747 177.584 -0.008 0.000 1.318 27 A CA -1.082 50.949 52.037 -0.010 0.000 0.924 27 A CB -0.148 18.845 19.000 -0.011 0.000 1.061 27 A HN -0.693 7.336 8.150 -0.015 0.112 0.516 28 G N -0.259 108.537 108.800 -0.008 0.000 2.283 28 G HA2 -0.381 nan 3.960 nan 0.000 0.280 28 G HA3 -0.381 nan 3.960 nan 0.000 0.280 28 G C -0.797 174.101 174.900 -0.004 0.000 1.029 28 G CA 0.616 45.713 45.100 -0.006 0.000 0.840 28 G HN -0.211 7.894 8.290 -0.009 0.179 0.505 29 A N -0.823 121.994 122.820 -0.005 0.000 2.317 29 A HA 0.179 nan 4.320 nan 0.000 0.327 29 A C -1.361 176.223 177.584 -0.001 0.000 1.178 29 A CA -1.106 50.929 52.037 -0.002 0.000 0.817 29 A CB 1.775 20.773 19.000 -0.003 0.000 1.189 29 A HN -0.701 7.444 8.150 -0.007 0.000 0.489 30 D N 2.704 123.105 120.400 0.002 0.000 2.417 30 D HA -0.094 nan 4.640 nan 0.000 0.250 30 D C -1.232 175.073 176.300 0.008 0.000 1.166 30 D CA 0.811 54.814 54.000 0.004 0.000 0.881 30 D CB 1.359 42.162 40.800 0.005 0.000 1.164 30 D HN 0.092 8.464 8.370 0.002 0.000 0.467 31 V N 4.475 124.395 119.914 0.010 0.000 2.604 31 V HA 0.526 nan 4.120 nan 0.000 0.305 31 V C -1.304 174.803 176.094 0.022 0.000 1.043 31 V CA -2.008 60.302 62.300 0.017 0.000 0.888 31 V CB 2.715 34.546 31.823 0.013 0.000 0.995 31 V HN -0.038 8.156 8.190 0.008 0.000 0.429 32 E N 9.592 129.809 120.200 0.028 0.000 2.255 32 E HA 0.429 nan 4.350 nan 0.000 0.245 32 E C -1.951 174.672 176.600 0.039 0.000 0.909 32 E CA -1.627 54.787 56.400 0.024 0.000 0.747 32 E CB 1.931 31.635 29.700 0.007 0.000 1.215 32 E HN 0.956 9.225 8.360 0.031 0.109 0.424 33 S N 2.116 117.861 115.700 0.075 0.000 2.438 33 S HA 0.703 nan 4.470 nan 0.000 0.316 33 S C -0.446 174.210 174.600 0.092 0.000 1.084 33 S CA -0.899 57.401 58.200 0.168 0.000 1.107 33 S CB 0.394 63.777 63.200 0.306 0.000 0.981 33 S HN -0.005 8.347 8.310 0.070 0.000 0.466 34 V N -2.159 117.662 119.914 -0.156 0.000 3.160 34 V HA 0.651 nan 4.120 nan 0.000 0.310 34 V C -2.360 173.208 176.094 -0.878 0.000 1.181 34 V CA -2.695 59.383 62.300 -0.370 0.000 1.047 34 V CB 4.036 35.707 31.823 -0.255 0.000 1.068 34 V HN 1.094 9.166 8.190 -0.198 0.000 0.441 35 R N -0.081 120.034 120.500 -0.641 0.000 2.428 35 R HA 0.398 nan 4.340 nan 0.000 0.294 35 R C 1.397 177.487 176.300 -0.350 0.000 1.000 35 R CA -1.405 54.350 56.100 -0.575 0.000 0.960 35 R CB 2.226 32.351 30.300 -0.292 0.000 1.076 35 R HN -0.275 7.937 8.270 -0.389 -0.175 0.475 36 F N 5.498 125.286 119.950 -0.269 0.000 2.141 36 F HA -0.497 nan 4.527 nan 0.000 0.300 36 F C 1.775 177.442 175.800 -0.221 0.000 1.079 36 F CA 4.356 62.212 58.000 -0.239 0.000 1.264 36 F CB -0.221 38.799 39.000 0.033 0.000 1.011 36 F HN 0.485 8.768 8.300 -0.028 0.000 0.487 37 E N -4.058 116.208 120.200 0.111 0.000 2.204 37 E HA -0.216 nan 4.350 nan 0.000 0.195 37 E C 0.245 176.832 176.600 -0.022 0.000 0.990 37 E CA 2.144 58.580 56.400 0.060 0.000 0.821 37 E CB 0.096 29.835 29.700 0.066 0.000 0.750 37 E HN 0.176 8.621 8.360 0.157 0.009 0.477 38 D N -2.945 117.395 120.400 -0.102 0.000 2.502 38 D HA 0.134 nan 4.640 nan 0.000 0.301 38 D C -1.632 174.560 176.300 -0.181 0.000 1.202 38 D CA -0.488 53.448 54.000 -0.108 0.000 0.878 38 D CB 0.009 40.761 40.800 -0.079 0.000 1.062 38 D HN -0.047 8.056 8.370 -0.152 0.175 0.499 39 T N -1.213 113.206 114.554 -0.226 0.000 2.711 39 T HA 0.193 nan 4.350 nan 0.000 0.302 39 T C -2.474 172.169 174.700 -0.096 0.000 1.373 39 T CA -0.422 61.515 62.100 -0.273 0.000 1.000 39 T CB 2.361 70.903 68.868 -0.543 0.000 1.483 39 T HN -0.429 7.701 8.240 -0.183 0.000 0.499 40 N N 0.147 118.907 118.700 0.100 0.000 2.815 40 N HA 0.185 nan 4.740 nan 0.000 0.253 40 N C -0.858 174.863 175.510 0.352 0.000 1.202 40 N CA 0.062 53.320 53.050 0.346 0.000 0.925 40 N CB 1.662 40.242 38.487 0.155 0.000 1.622 40 N HN -0.093 8.304 8.380 0.028 0.000 0.497 41 V N 3.559 123.638 119.914 0.275 0.000 2.380 41 V HA -0.442 nan 4.120 nan 0.000 0.251 41 V C 0.843 176.984 176.094 0.078 0.000 1.063 41 V CA 3.513 65.878 62.300 0.109 0.000 1.055 41 V CB 0.084 31.883 31.823 -0.040 0.000 0.657 41 V HN 0.350 8.894 8.190 0.240 -0.210 0.455 42 D N -2.157 118.284 120.400 0.068 0.000 2.149 42 D HA -0.315 nan 4.640 nan 0.000 0.198 42 D C 2.345 178.672 176.300 0.045 0.000 0.990 42 D CA 3.876 57.903 54.000 0.044 0.000 0.839 42 D CB -0.671 40.151 40.800 0.036 0.000 0.948 42 D HN 0.418 9.221 8.370 0.077 -0.386 0.460 43 D N 0.387 120.822 120.400 0.060 0.000 2.097 43 D HA -0.172 nan 4.640 nan 0.000 0.197 43 D C 2.772 179.100 176.300 0.046 0.000 0.984 43 D CA 3.209 57.234 54.000 0.042 0.000 0.826 43 D CB 0.107 40.924 40.800 0.028 0.000 0.973 43 D HN -0.457 7.829 8.370 0.085 0.135 0.460 44 V N 0.455 120.415 119.914 0.077 0.000 2.332 44 V HA -0.412 nan 4.120 nan 0.000 0.248 44 V C 2.072 178.197 176.094 0.051 0.000 1.055 44 V CA 3.931 66.279 62.300 0.080 0.000 1.038 44 V CB -1.055 30.850 31.823 0.136 0.000 0.651 44 V HN -0.492 7.767 8.190 0.114 0.000 0.450 45 A N -1.337 121.508 122.820 0.042 0.000 1.997 45 A HA -0.382 nan 4.320 nan 0.000 0.221 45 A C 1.944 179.541 177.584 0.021 0.000 1.172 45 A CA 3.251 55.303 52.037 0.025 0.000 0.645 45 A CB -0.750 18.262 19.000 0.019 0.000 0.813 45 A HN 0.082 8.260 8.150 0.048 0.000 0.454 46 S N -4.009 111.705 115.700 0.022 0.000 2.522 46 S HA -0.145 nan 4.470 nan 0.000 0.227 46 S C 0.095 174.706 174.600 0.018 0.000 0.986 46 S CA 1.113 59.324 58.200 0.017 0.000 0.929 46 S CB 0.249 63.458 63.200 0.015 0.000 0.769 46 S HN -0.505 7.797 8.310 0.026 0.024 0.529 47 K N 1.275 121.689 120.400 0.023 0.000 2.307 47 K HA 0.206 nan 4.320 nan 0.000 0.263 47 K C -0.060 176.556 176.600 0.026 0.000 0.973 47 K CA -1.378 54.924 56.287 0.024 0.000 0.846 47 K CB 0.884 33.401 32.500 0.029 0.000 1.100 47 K HN -0.304 7.786 8.250 0.028 0.177 0.438 48 D N 4.115 124.528 120.400 0.021 0.000 2.178 48 D HA -0.267 nan 4.640 nan 0.000 0.201 48 D C -0.751 175.564 176.300 0.025 0.000 0.980 48 D CA 2.539 56.551 54.000 0.020 0.000 0.842 48 D CB 0.668 41.477 40.800 0.015 0.000 0.948 48 D HN 0.496 8.877 8.370 0.018 0.000 0.472 49 V N -1.783 118.148 119.914 0.029 0.000 2.588 49 V HA 0.731 nan 4.120 nan 0.000 0.304 49 V C -2.406 173.719 176.094 0.050 0.000 1.042 49 V CA -1.372 60.949 62.300 0.036 0.000 0.877 49 V CB 2.376 34.215 31.823 0.027 0.000 0.996 49 V HN -0.758 7.424 8.190 0.028 0.025 0.425 50 I N 8.823 129.434 120.570 0.067 0.000 2.608 50 I HA 0.795 nan 4.170 nan 0.000 0.295 50 I C -1.986 174.207 176.117 0.126 0.000 1.049 50 I CA -1.609 59.747 61.300 0.093 0.000 1.063 50 I CB 4.030 42.094 38.000 0.106 0.000 1.248 50 I HN 1.115 9.254 8.210 0.065 0.110 0.424 51 L N 4.298 125.626 121.223 0.174 0.000 2.386 51 L HA 0.796 nan 4.340 nan 0.000 0.271 51 L C -1.947 175.119 176.870 0.327 0.000 0.993 51 L CA -0.701 54.316 54.840 0.295 0.000 0.819 51 L CB 3.476 45.771 42.059 0.393 0.000 1.294 51 L HN 0.862 9.076 8.230 0.156 0.109 0.414 52 L N 2.090 123.493 121.223 0.301 0.000 2.322 52 L HA 0.748 nan 4.340 nan 0.000 0.281 52 L C -1.145 175.728 176.870 0.005 0.000 1.014 52 L CA -1.280 53.742 54.840 0.303 0.000 0.815 52 L CB 2.174 44.651 42.059 0.697 0.000 1.247 52 L HN 0.999 9.401 8.230 0.288 0.000 0.421 53 G N 2.016 110.712 108.800 -0.172 0.000 2.588 53 G HA2 0.579 nan 3.960 nan 0.000 0.312 53 G HA3 0.579 nan 3.960 nan 0.000 0.312 53 G C -2.566 172.468 174.900 0.224 0.000 1.257 53 G CA -0.739 43.967 45.100 -0.657 0.000 0.994 53 G HN 0.950 9.308 8.290 0.113 0.000 0.498 54 C N 5.330 124.774 119.300 0.239 0.000 2.505 54 C HA 0.602 nan 4.460 nan 0.000 0.342 54 C C -2.065 173.087 174.990 0.270 0.000 1.121 54 C CA -3.226 55.817 59.018 0.042 0.000 1.306 54 C CB 3.045 30.429 27.740 -0.592 0.000 1.897 54 C HN 0.612 9.149 8.230 0.510 0.000 0.446 55 P HA 0.277 nan 4.420 nan 0.000 0.274 55 P C -1.701 175.418 177.300 -0.301 0.000 1.246 55 P CA -0.954 62.201 63.100 0.091 0.000 0.795 55 P CB 0.635 32.387 31.700 0.088 0.000 1.006 56 A N 0.962 123.289 122.820 -0.822 0.000 2.404 56 A HA 0.128 nan 4.320 nan 0.000 0.273 56 A C -1.091 176.124 177.584 -0.614 0.000 1.144 56 A CA 0.224 51.575 52.037 -1.144 0.000 0.806 56 A CB 0.557 18.686 19.000 -1.452 0.000 1.080 56 A HN 0.284 7.986 8.150 -0.746 0.000 0.509 57 M N 5.898 125.218 119.600 -0.468 0.000 2.716 57 M HA 0.322 nan 4.480 nan 0.000 0.307 57 M C 0.390 176.551 176.300 -0.232 0.000 1.223 57 M CA -0.658 54.453 55.300 -0.314 0.000 0.871 57 M CB 3.220 35.640 32.600 -0.300 0.000 1.739 57 M HN 0.742 8.649 8.290 -0.455 0.110 0.475 58 G N 1.304 110.014 108.800 -0.150 0.000 2.646 58 G HA2 -0.387 nan 3.960 nan 0.000 0.324 58 G HA3 -0.387 nan 3.960 nan 0.000 0.324 58 G C -0.626 174.254 174.900 -0.035 0.000 1.195 58 G CA 1.654 46.712 45.100 -0.071 0.000 0.976 58 G HN 0.413 8.621 8.290 -0.136 0.000 0.546 59 S N 3.568 119.248 115.700 -0.032 0.000 2.406 59 S HA 0.088 nan 4.470 nan 0.000 0.224 59 S C -0.675 173.906 174.600 -0.031 0.000 1.426 59 S CA -1.290 56.910 58.200 0.001 0.000 1.179 59 S CB 0.327 63.551 63.200 0.040 0.000 1.042 59 S HN -0.060 8.225 8.310 -0.040 0.000 0.479 60 E N 1.885 122.029 120.200 -0.093 0.000 2.240 60 E HA -0.485 nan 4.350 nan 0.000 0.194 60 E C -1.318 175.276 176.600 -0.011 0.000 1.385 60 E CA 1.548 57.891 56.400 -0.094 0.000 0.686 60 E CB -1.476 28.215 29.700 -0.016 0.000 1.125 60 E HN 0.663 8.938 8.360 -0.141 0.000 0.359 61 E N -3.594 116.555 120.200 -0.085 0.000 2.410 61 E HA 0.329 nan 4.350 nan 0.000 0.269 61 E C -1.197 175.353 176.600 -0.083 0.000 0.937 61 E CA -2.284 54.092 56.400 -0.040 0.000 0.793 61 E CB 4.501 34.145 29.700 -0.093 0.000 1.314 61 E HN 0.081 8.334 8.360 -0.178 0.000 0.447 62 L N 0.058 121.223 121.223 -0.097 0.000 2.472 62 L HA 0.100 nan 4.340 nan 0.000 0.260 62 L C -0.061 176.589 176.870 -0.367 0.000 1.209 62 L CA 0.248 54.924 54.840 -0.274 0.000 0.817 62 L CB 0.774 42.575 42.059 -0.432 0.000 1.106 62 L HN 0.233 8.408 8.230 -0.091 0.000 0.479 63 E N 1.251 121.136 120.200 -0.525 0.000 1.944 63 E HA -0.110 nan 4.350 nan 0.000 0.272 63 E C 0.088 176.353 176.600 -0.558 0.000 1.195 63 E CA -0.771 55.237 56.400 -0.655 0.000 0.926 63 E CB -0.080 28.964 29.700 -1.094 0.000 1.051 63 E HN -0.403 7.602 8.360 -0.592 0.000 0.404 64 D N 5.269 125.438 120.400 -0.385 0.000 2.106 64 D HA -0.390 nan 4.640 nan 0.000 0.191 64 D C 1.722 177.880 176.300 -0.237 0.000 0.997 64 D CA 3.171 57.011 54.000 -0.267 0.000 0.834 64 D CB -0.305 40.385 40.800 -0.184 0.000 0.956 64 D HN -0.140 8.022 8.370 -0.346 0.000 0.448 65 S N -2.368 113.190 115.700 -0.235 0.000 2.515 65 S HA -0.197 nan 4.470 nan 0.000 0.231 65 S C 0.734 175.257 174.600 -0.129 0.000 0.987 65 S CA 2.456 60.567 58.200 -0.147 0.000 0.936 65 S CB 0.256 63.396 63.200 -0.099 0.000 0.766 65 S HN -0.385 7.913 8.310 -0.277 -0.154 0.528 66 V N -0.748 119.024 119.914 -0.237 0.000 3.054 66 V HA 0.011 nan 4.120 nan 0.000 0.227 66 V C 1.062 177.019 176.094 -0.229 0.000 1.252 66 V CA 2.439 64.643 62.300 -0.160 0.000 1.279 66 V CB 1.072 32.835 31.823 -0.100 0.000 1.118 66 V HN -0.713 7.368 8.190 -0.385 -0.122 0.504 67 V N 1.300 120.888 119.914 -0.543 0.000 2.332 67 V HA -0.501 nan 4.120 nan 0.000 0.248 67 V C 1.817 177.779 176.094 -0.220 0.000 1.055 67 V CA 5.216 67.121 62.300 -0.659 0.000 1.038 67 V CB -0.971 30.295 31.823 -0.927 0.000 0.651 67 V HN -0.157 7.763 8.190 -0.714 -0.158 0.450 68 E N -1.657 118.429 120.200 -0.189 0.000 2.072 68 E HA -0.042 nan 4.350 nan 0.000 0.191 68 E C -0.287 176.336 176.600 0.039 0.000 0.985 68 E CA 4.626 61.004 56.400 -0.036 0.000 0.801 68 E CB -2.380 27.269 29.700 -0.085 0.000 0.750 68 E HN -0.505 7.694 8.360 -0.268 0.000 0.452 69 P HA -0.222 nan 4.420 nan 0.000 0.215 69 P C 1.319 178.651 177.300 0.054 0.000 1.153 69 P CA 2.612 65.731 63.100 0.032 0.000 0.853 69 P CB -0.210 31.515 31.700 0.042 0.000 0.788 70 F N -0.668 119.316 119.950 0.056 0.000 2.163 70 F HA -0.301 nan 4.527 nan 0.000 0.297 70 F C 1.379 177.258 175.800 0.131 0.000 1.094 70 F CA 3.005 61.087 58.000 0.137 0.000 1.290 70 F CB 0.380 39.568 39.000 0.313 0.000 1.017 70 F HN 0.036 8.471 8.300 0.224 0.000 0.483 71 F N 0.359 120.253 119.950 -0.094 0.000 2.091 71 F HA -0.534 nan 4.527 nan 0.000 0.299 71 F C 1.438 177.143 175.800 -0.159 0.000 1.103 71 F CA 4.202 62.146 58.000 -0.093 0.000 1.228 71 F CB 0.033 39.020 39.000 -0.022 0.000 0.984 71 F HN 0.679 9.049 8.300 0.298 0.110 0.477 72 T N -3.259 111.117 114.554 -0.298 0.000 2.746 72 T HA -0.373 nan 4.350 nan 0.000 0.267 72 T C 1.323 175.819 174.700 -0.340 0.000 1.039 72 T CA 3.222 65.149 62.100 -0.290 0.000 1.142 72 T CB -0.945 67.860 68.868 -0.105 0.000 0.866 72 T HN -0.337 7.861 8.240 -0.069 0.000 0.444 73 D N 2.157 122.340 120.400 -0.361 0.000 2.117 73 D HA -0.240 nan 4.640 nan 0.000 0.197 73 D C 1.593 177.614 176.300 -0.465 0.000 0.987 73 D CA 2.638 56.415 54.000 -0.372 0.000 0.829 73 D CB 0.189 40.762 40.800 -0.378 0.000 0.961 73 D HN -0.642 7.541 8.370 -0.313 0.000 0.460 74 L N -0.896 119.915 121.223 -0.688 0.000 2.056 74 L HA -0.226 nan 4.340 nan 0.000 0.207 74 L C 1.315 177.949 176.870 -0.394 0.000 1.078 74 L CA 2.462 56.975 54.840 -0.546 0.000 0.749 74 L CB -0.077 41.633 42.059 -0.581 0.000 0.901 74 L HN -0.022 7.508 8.230 -0.875 0.175 0.433 75 A N -0.925 121.574 122.820 -0.535 0.000 1.915 75 A HA -0.277 nan 4.320 nan 0.000 0.220 75 A C -0.713 176.742 177.584 -0.214 0.000 1.198 75 A CA 4.787 56.571 52.037 -0.422 0.000 0.647 75 A CB -2.781 15.943 19.000 -0.461 0.000 0.825 75 A HN 0.263 7.983 8.150 -0.716 0.000 0.456 76 P HA -0.205 nan 4.420 nan 0.000 0.218 76 P C 0.986 178.238 177.300 -0.080 0.000 1.148 76 P CA 2.159 65.195 63.100 -0.107 0.000 0.822 76 P CB -0.408 31.235 31.700 -0.094 0.000 0.784 77 K N -3.575 116.772 120.400 -0.088 0.000 2.498 77 K HA 0.223 nan 4.320 nan 0.000 0.207 77 K C -0.326 176.251 176.600 -0.038 0.000 1.033 77 K CA -0.790 55.466 56.287 -0.050 0.000 1.138 77 K CB 0.154 32.633 32.500 -0.036 0.000 0.860 77 K HN -0.246 7.931 8.250 -0.121 0.000 0.490 78 L N 2.783 123.974 121.223 -0.053 0.000 2.956 78 L HA 0.132 nan 4.340 nan 0.000 0.232 78 L C -2.572 174.297 176.870 -0.001 0.000 1.291 78 L CA -1.152 53.677 54.840 -0.018 0.000 1.122 78 L CB -0.101 41.937 42.059 -0.035 0.000 1.461 78 L HN -0.315 7.698 8.230 -0.083 0.167 0.470 79 K N 0.326 120.725 120.400 -0.001 0.000 2.426 79 K HA 0.370 nan 4.320 nan 0.000 0.254 79 K C 0.684 177.288 176.600 0.007 0.000 0.936 79 K CA -0.910 55.379 56.287 0.003 0.000 0.801 79 K CB 1.688 34.184 32.500 -0.006 0.000 1.139 79 K HN -0.621 7.561 8.250 -0.004 0.065 0.424 80 G N 7.808 116.614 108.800 0.010 0.000 2.779 80 G HA2 -0.523 nan 3.960 nan 0.000 0.230 80 G HA3 -0.523 nan 3.960 nan 0.000 0.230 80 G C -0.171 174.737 174.900 0.013 0.000 1.243 80 G CA 0.791 45.896 45.100 0.010 0.000 0.769 80 G HN 1.124 9.291 8.290 0.012 0.130 0.516 81 K N 3.509 123.920 120.400 0.017 0.000 2.542 81 K HA -0.215 nan 4.320 nan 0.000 0.276 81 K C -0.050 176.566 176.600 0.027 0.000 0.963 81 K CA 0.986 57.286 56.287 0.023 0.000 0.975 81 K CB 0.262 32.780 32.500 0.030 0.000 0.901 81 K HN -0.232 7.915 8.250 0.016 0.112 0.506 82 K N 1.167 121.582 120.400 0.026 0.000 2.284 82 K HA 0.307 nan 4.320 nan 0.000 0.287 82 K C -1.715 174.907 176.600 0.037 0.000 1.081 82 K CA -0.572 55.729 56.287 0.023 0.000 0.910 82 K CB -0.143 32.367 32.500 0.017 0.000 1.088 82 K HN -0.198 8.067 8.250 0.025 0.000 0.478 83 V N 6.099 126.033 119.914 0.035 0.000 2.376 83 V HA 0.644 nan 4.120 nan 0.000 0.287 83 V C -1.061 175.040 176.094 0.011 0.000 1.015 83 V CA -2.533 59.797 62.300 0.051 0.000 0.834 83 V CB 2.698 34.572 31.823 0.085 0.000 1.001 83 V HN 0.851 8.948 8.190 0.022 0.106 0.428 84 G N 9.244 118.065 108.800 0.036 0.000 2.367 84 G HA2 0.736 nan 3.960 nan 0.000 0.314 84 G HA3 0.736 nan 3.960 nan 0.000 0.314 84 G C -2.912 171.993 174.900 0.009 0.000 1.130 84 G CA -1.458 43.649 45.100 0.011 0.000 0.864 84 G HN 0.966 9.303 8.290 0.078 0.000 0.486 85 L N 3.378 124.506 121.223 -0.159 0.000 2.325 85 L HA 0.867 nan 4.340 nan 0.000 0.281 85 L C -1.900 174.858 176.870 -0.186 0.000 1.004 85 L CA -0.854 53.688 54.840 -0.496 0.000 0.823 85 L CB 1.962 43.331 42.059 -1.150 0.000 1.236 85 L HN 0.648 8.778 8.230 -0.167 0.000 0.415 86 F N 1.616 121.505 119.950 -0.102 0.000 2.547 86 F HA 0.941 nan 4.527 nan 0.000 0.316 86 F C -1.866 174.216 175.800 0.471 0.000 1.121 86 F CA -2.767 55.315 58.000 0.136 0.000 0.911 86 F CB 2.815 41.901 39.000 0.143 0.000 1.179 86 F HN 1.023 9.321 8.300 -0.004 0.000 0.443 87 G N 0.742 109.924 108.800 0.637 0.000 2.706 87 G HA2 0.384 nan 3.960 nan 0.000 0.297 87 G HA3 0.384 nan 3.960 nan 0.000 0.297 87 G C -2.404 172.939 174.900 0.738 0.000 1.403 87 G CA -0.680 44.930 45.100 0.851 0.000 0.954 87 G HN 0.913 9.513 8.290 0.517 0.000 0.500 88 S N 2.020 118.017 115.700 0.494 0.000 2.489 88 S HA 0.951 nan 4.470 nan 0.000 0.291 88 S C -0.998 173.606 174.600 0.006 0.000 1.151 88 S CA -0.282 58.031 58.200 0.188 0.000 1.082 88 S CB 1.804 65.052 63.200 0.080 0.000 1.019 88 S HN 0.179 8.750 8.310 0.436 0.000 0.492 89 Y N 0.144 120.380 120.300 -0.108 0.000 2.602 89 Y HA 0.457 nan 4.550 nan 0.000 0.342 89 Y C -1.472 174.310 175.900 -0.197 0.000 1.029 89 Y CA -2.066 55.828 58.100 -0.344 0.000 1.080 89 Y CB 2.119 40.331 38.460 -0.415 0.000 1.284 89 Y HN 0.926 8.795 8.280 -0.503 0.109 0.485 90 G N 0.258 108.981 108.800 -0.129 0.000 2.765 90 G HA2 -0.136 nan 3.960 nan 0.000 0.218 90 G HA3 -0.136 nan 3.960 nan 0.000 0.218 90 G C -0.638 174.450 174.900 0.313 0.000 1.271 90 G CA 0.483 45.599 45.100 0.028 0.000 0.865 90 G HN 0.578 8.659 8.290 -0.348 0.000 0.604 91 W N -0.782 120.597 121.300 0.130 0.000 2.975 91 W HA 0.258 nan 4.660 nan 0.000 0.316 91 W C -0.595 175.966 176.519 0.071 0.000 1.131 91 W CA -1.603 55.803 57.345 0.102 0.000 1.624 91 W CB 0.635 30.120 29.460 0.041 0.000 1.038 91 W HN -0.599 7.349 8.180 -0.387 0.000 0.571 92 G N -0.775 108.045 108.800 0.034 0.000 2.707 92 G HA2 0.086 nan 3.960 nan 0.000 0.299 92 G HA3 0.086 nan 3.960 nan 0.000 0.299 92 G C -1.757 172.963 174.900 -0.300 0.000 1.442 92 G CA -0.816 44.252 45.100 -0.054 0.000 1.009 92 G HN -0.531 7.683 8.290 -0.126 0.000 0.515 93 S N 2.318 117.809 115.700 -0.348 0.000 2.621 93 S HA 0.220 nan 4.470 nan 0.000 0.302 93 S C 0.574 175.122 174.600 -0.087 0.000 1.093 93 S CA -1.563 56.316 58.200 -0.534 0.000 1.017 93 S CB 1.000 63.738 63.200 -0.769 0.000 1.077 93 S HN -0.075 8.123 8.310 -0.187 0.000 0.517 94 G N 5.315 114.172 108.800 0.094 0.000 4.165 94 G HA2 -0.436 nan 3.960 nan 0.000 0.211 94 G HA3 -0.436 nan 3.960 nan 0.000 0.211 94 G C 0.879 175.848 174.900 0.115 0.000 1.469 94 G CA 1.054 46.185 45.100 0.052 0.000 0.964 94 G HN 0.426 8.854 8.290 0.229 0.000 0.613 95 E N 3.471 123.759 120.200 0.147 0.000 2.095 95 E HA -0.467 nan 4.350 nan 0.000 0.212 95 E C 1.468 178.179 176.600 0.183 0.000 1.044 95 E CA 2.895 59.374 56.400 0.131 0.000 0.857 95 E CB -0.097 29.672 29.700 0.115 0.000 0.764 95 E HN -0.500 7.893 8.360 0.112 0.034 0.462 96 W N -1.348 119.945 121.300 -0.012 0.000 2.321 96 W HA -0.391 nan 4.660 nan 0.000 0.306 96 W C 1.686 178.297 176.519 0.154 0.000 1.217 96 W CA 2.700 60.053 57.345 0.014 0.000 1.257 96 W CB -0.335 29.106 29.460 -0.032 0.000 1.145 96 W HN -0.595 8.164 8.180 0.556 -0.246 0.509 97 M N 0.598 119.911 119.600 -0.477 0.000 2.175 97 M HA -0.359 nan 4.480 nan 0.000 0.264 97 M C 1.695 177.852 176.300 -0.238 0.000 1.063 97 M CA 2.191 57.140 55.300 -0.585 0.000 1.119 97 M CB -0.564 31.497 32.600 -0.899 0.000 1.377 97 M HN -0.337 7.689 8.290 -0.262 0.106 0.415 98 D N 0.017 120.338 120.400 -0.132 0.000 2.097 98 D HA -0.381 nan 4.640 nan 0.000 0.195 98 D C 2.125 178.402 176.300 -0.040 0.000 0.989 98 D CA 4.456 58.411 54.000 -0.075 0.000 0.827 98 D CB -0.018 40.760 40.800 -0.036 0.000 0.966 98 D HN 0.039 8.274 8.370 -0.102 0.073 0.456 99 A N -0.013 122.804 122.820 -0.005 0.000 1.902 99 A HA -0.232 nan 4.320 nan 0.000 0.217 99 A C 1.864 179.454 177.584 0.011 0.000 1.181 99 A CA 3.070 55.108 52.037 0.000 0.000 0.623 99 A CB -0.781 18.223 19.000 0.007 0.000 0.818 99 A HN -0.025 8.133 8.150 0.012 0.000 0.443 100 W N -0.794 120.368 121.300 -0.230 0.000 2.355 100 W HA -0.346 nan 4.660 nan 0.000 0.309 100 W C 2.128 178.511 176.519 -0.227 0.000 1.206 100 W CA 1.388 58.560 57.345 -0.288 0.000 1.284 100 W CB -0.235 29.023 29.460 -0.336 0.000 1.145 100 W HN 0.222 8.481 8.180 0.132 0.000 0.502 101 K N -0.218 120.115 120.400 -0.112 0.000 2.026 101 K HA -0.530 nan 4.320 nan 0.000 0.208 101 K C 1.773 178.332 176.600 -0.067 0.000 1.048 101 K CA 3.740 59.930 56.287 -0.161 0.000 0.929 101 K CB -0.402 31.990 32.500 -0.180 0.000 0.713 101 K HN 0.298 8.357 8.250 -0.126 0.115 0.439 102 Q N -1.200 118.576 119.800 -0.041 0.000 2.030 102 Q HA -0.349 nan 4.340 nan 0.000 0.204 102 Q C 2.314 178.321 176.000 0.012 0.000 0.986 102 Q CA 3.509 59.303 55.803 -0.015 0.000 0.843 102 Q CB -0.026 28.703 28.738 -0.015 0.000 0.904 102 Q HN 0.001 8.243 8.270 -0.046 0.000 0.420 103 R N -3.697 116.802 120.500 -0.001 0.000 2.115 103 R HA -0.264 nan 4.340 nan 0.000 0.230 103 R C 2.263 178.689 176.300 0.210 0.000 1.111 103 R CA 3.119 59.246 56.100 0.046 0.000 0.976 103 R CB -0.430 29.786 30.300 -0.141 0.000 0.870 103 R HN 0.022 8.273 8.270 -0.033 0.000 0.445 104 T N -2.412 112.228 114.554 0.143 0.000 2.851 104 T HA -0.120 nan 4.350 nan 0.000 0.262 104 T C 2.085 176.874 174.700 0.147 0.000 1.043 104 T CA 3.028 65.279 62.100 0.252 0.000 1.140 104 T CB -0.595 68.368 68.868 0.158 0.000 0.872 104 T HN -0.313 7.856 8.240 0.042 0.096 0.446 105 E N 1.874 122.114 120.200 0.067 0.000 2.058 105 E HA -0.330 nan 4.350 nan 0.000 0.194 105 E C 2.159 178.792 176.600 0.055 0.000 0.997 105 E CA 2.852 59.276 56.400 0.039 0.000 0.801 105 E CB -0.282 29.422 29.700 0.006 0.000 0.746 105 E HN -0.011 8.366 8.360 0.028 0.000 0.450 106 D N -1.023 119.419 120.400 0.071 0.000 2.221 106 D HA -0.214 nan 4.640 nan 0.000 0.204 106 D C 2.039 178.380 176.300 0.069 0.000 0.982 106 D CA 2.648 56.688 54.000 0.066 0.000 0.857 106 D CB -0.289 40.554 40.800 0.073 0.000 0.934 106 D HN 0.137 8.553 8.370 0.076 0.000 0.475 107 T N -7.357 107.253 114.554 0.093 0.000 3.163 107 T HA 0.065 nan 4.350 nan 0.000 0.260 107 T C 1.081 175.798 174.700 0.028 0.000 1.156 107 T CA -0.026 62.106 62.100 0.053 0.000 1.072 107 T CB -0.143 68.749 68.868 0.042 0.000 0.937 107 T HN -0.530 7.772 8.240 0.137 0.021 0.528 108 G N 0.344 109.163 108.800 0.032 0.000 2.131 108 G HA2 -0.405 nan 3.960 nan 0.000 0.223 108 G HA3 -0.405 nan 3.960 nan 0.000 0.223 108 G C -1.885 173.027 174.900 0.021 0.000 0.990 108 G CA 0.014 45.126 45.100 0.020 0.000 0.671 108 G HN -0.173 8.043 8.290 0.041 0.099 0.521 109 A N -0.939 121.900 122.820 0.033 0.000 2.330 109 A HA 0.855 nan 4.320 nan 0.000 0.329 109 A C -1.883 175.716 177.584 0.025 0.000 1.135 109 A CA -1.832 50.224 52.037 0.032 0.000 0.817 109 A CB 2.212 21.243 19.000 0.051 0.000 1.269 109 A HN -0.688 7.489 8.150 0.045 0.000 0.469 110 T N 1.218 115.782 114.554 0.017 0.000 2.855 110 T HA 0.348 nan 4.350 nan 0.000 0.281 110 T C -1.108 173.590 174.700 -0.005 0.000 1.007 110 T CA -1.388 60.714 62.100 0.003 0.000 1.009 110 T CB 2.294 71.162 68.868 0.000 0.000 0.983 110 T HN 0.028 8.280 8.240 0.020 0.000 0.455 111 V N 8.236 128.136 119.914 -0.024 0.000 2.353 111 V HA 0.347 nan 4.120 nan 0.000 0.264 111 V C 0.311 176.379 176.094 -0.044 0.000 1.049 111 V CA -0.720 61.551 62.300 -0.049 0.000 0.896 111 V CB -0.380 31.392 31.823 -0.086 0.000 1.025 111 V HN 0.587 8.845 8.190 -0.025 -0.083 0.475 112 I N 10.454 131.005 120.570 -0.032 0.000 3.184 112 I HA -0.054 nan 4.170 nan 0.000 0.311 112 I C -1.143 174.955 176.117 -0.032 0.000 1.243 112 I CA -1.870 59.416 61.300 -0.023 0.000 1.393 112 I CB -1.029 36.967 38.000 -0.007 0.000 1.471 112 I HN 0.020 8.084 8.210 -0.026 0.130 0.540 113 G N 2.141 110.910 108.800 -0.052 0.000 2.690 113 G HA2 -0.129 nan 3.960 nan 0.000 0.686 113 G HA3 -0.129 nan 3.960 nan 0.000 0.686 113 G C -2.472 172.371 174.900 -0.096 0.000 1.277 113 G CA -0.367 44.697 45.100 -0.060 0.000 0.799 113 G HN -0.578 7.543 8.290 -0.059 0.133 0.613 114 T N -2.015 112.477 114.554 -0.102 0.000 2.847 114 T HA 0.627 nan 4.350 nan 0.000 0.291 114 T C -0.698 173.966 174.700 -0.060 0.000 0.998 114 T CA -2.599 59.412 62.100 -0.149 0.000 0.967 114 T CB 1.251 69.995 68.868 -0.208 0.000 0.954 114 T HN -0.075 8.117 8.240 -0.080 0.000 0.441 115 A N 6.505 129.324 122.820 -0.002 0.000 2.256 115 A HA 0.752 nan 4.320 nan 0.000 0.317 115 A C -1.983 175.711 177.584 0.184 0.000 1.318 115 A CA -1.642 50.449 52.037 0.091 0.000 0.894 115 A CB 1.353 20.419 19.000 0.110 0.000 1.165 115 A HN 1.277 9.313 8.150 -0.006 0.111 0.525 116 I N -0.100 120.600 120.570 0.216 0.000 2.362 116 I HA 0.873 nan 4.170 nan 0.000 0.289 116 I C -1.670 174.675 176.117 0.380 0.000 0.994 116 I CA -1.490 60.071 61.300 0.435 0.000 1.158 116 I CB 1.335 39.626 38.000 0.485 0.000 1.315 116 I HN 0.388 9.072 8.210 0.162 -0.376 0.451 117 V N 6.781 126.840 119.914 0.242 0.000 2.735 117 V HA 0.304 nan 4.120 nan 0.000 0.310 117 V C -1.620 174.096 176.094 -0.630 0.000 1.061 117 V CA -2.027 60.222 62.300 -0.086 0.000 0.913 117 V CB 4.645 36.477 31.823 0.016 0.000 1.005 117 V HN 0.660 9.067 8.190 0.361 0.000 0.428 118 N N 7.886 126.245 118.700 -0.568 0.000 2.498 118 N HA -0.023 nan 4.740 nan 0.000 0.277 118 N C 0.249 175.591 175.510 -0.281 0.000 1.208 118 N CA 0.276 52.995 53.050 -0.552 0.000 1.029 118 N CB -1.273 37.086 38.487 -0.214 0.000 1.403 118 N HN 0.576 8.778 8.380 -0.296 0.000 0.500 119 E N 3.089 123.112 120.200 -0.296 0.000 4.179 119 E HA -0.588 nan 4.350 nan 0.000 0.195 119 E C -0.857 175.700 176.600 -0.072 0.000 1.268 119 E CA 3.197 59.517 56.400 -0.134 0.000 2.263 119 E CB -0.188 29.467 29.700 -0.075 0.000 1.863 119 E HN 0.838 8.922 8.360 -0.461 0.000 0.334 120 M N -0.835 118.730 119.600 -0.058 0.000 2.277 120 M HA 0.382 nan 4.480 nan 0.000 0.350 120 M C -1.659 174.626 176.300 -0.025 0.000 1.180 120 M CA -3.237 52.045 55.300 -0.029 0.000 1.103 120 M CB -1.395 31.190 32.600 -0.024 0.000 1.577 120 M HN -0.153 8.030 8.290 -0.073 0.063 0.459 121 P HA -0.110 nan 4.420 nan 0.000 0.280 121 P C 0.211 177.501 177.300 -0.015 0.000 1.278 121 P CA 0.022 63.117 63.100 -0.009 0.000 0.787 121 P CB 0.580 32.271 31.700 -0.015 0.000 1.163 122 D N -4.012 116.379 120.400 -0.016 0.000 2.719 122 D HA -0.488 nan 4.640 nan 0.000 0.170 122 D C 0.898 177.194 176.300 -0.006 0.000 1.631 122 D CA 3.104 57.096 54.000 -0.014 0.000 1.883 122 D CB -1.569 39.221 40.800 -0.015 0.000 1.378 122 D HN 0.060 8.742 8.370 -0.019 -0.324 0.448 123 N N 0.592 119.288 118.700 -0.006 0.000 2.519 123 N HA -0.179 nan 4.740 nan 0.000 0.186 123 N C -0.907 174.610 175.510 0.013 0.000 1.062 123 N CA 1.506 54.556 53.050 -0.000 0.000 0.910 123 N CB 0.107 38.588 38.487 -0.010 0.000 0.958 123 N HN -0.013 8.254 8.380 -0.011 0.107 0.445 124 A N -1.810 121.019 122.820 0.015 0.000 2.375 124 A HA 0.462 nan 4.320 nan 0.000 0.291 124 A C -2.071 175.523 177.584 0.017 0.000 1.160 124 A CA -2.698 49.357 52.037 0.030 0.000 0.747 124 A CB 0.803 19.837 19.000 0.056 0.000 1.170 124 A HN -0.747 7.324 8.150 0.007 0.083 0.458 125 P HA -0.248 nan 4.420 nan 0.000 0.223 125 P C 0.712 178.010 177.300 -0.002 0.000 1.144 125 P CA 1.959 65.060 63.100 0.001 0.000 0.783 125 P CB 0.252 31.953 31.700 0.003 0.000 0.771 126 E N -1.514 118.693 120.200 0.010 0.000 2.164 126 E HA -0.417 nan 4.350 nan 0.000 0.206 126 E C 1.942 178.537 176.600 -0.010 0.000 1.032 126 E CA 3.334 59.739 56.400 0.009 0.000 0.832 126 E CB -0.527 29.195 29.700 0.036 0.000 0.742 126 E HN 0.262 8.622 8.360 0.021 0.013 0.460 127 C N -2.341 116.949 119.300 -0.017 0.000 2.413 127 C HA -0.321 nan 4.460 nan 0.000 0.277 127 C C 2.066 177.005 174.990 -0.085 0.000 1.228 127 C CA 4.769 63.747 59.018 -0.066 0.000 1.731 127 C CB -0.954 26.746 27.740 -0.067 0.000 2.042 127 C HN -0.433 7.789 8.230 -0.001 0.007 0.468 128 K N 0.105 120.470 120.400 -0.058 0.000 2.057 128 K HA -0.359 nan 4.320 nan 0.000 0.207 128 K C 2.224 178.797 176.600 -0.045 0.000 1.049 128 K CA 3.453 59.708 56.287 -0.053 0.000 0.931 128 K CB -0.374 32.105 32.500 -0.036 0.000 0.714 128 K HN -0.507 7.717 8.250 -0.042 0.000 0.440 129 E N 0.422 120.602 120.200 -0.034 0.000 2.070 129 E HA -0.350 nan 4.350 nan 0.000 0.197 129 E C 2.547 179.126 176.600 -0.034 0.000 1.004 129 E CA 3.451 59.834 56.400 -0.027 0.000 0.805 129 E CB -0.236 29.453 29.700 -0.018 0.000 0.744 129 E HN -0.215 8.128 8.360 -0.028 0.000 0.451 130 L N -1.077 120.120 121.223 -0.043 0.000 2.079 130 L HA -0.387 nan 4.340 nan 0.000 0.210 130 L C 2.142 178.977 176.870 -0.058 0.000 1.081 130 L CA 3.681 58.491 54.840 -0.050 0.000 0.752 130 L CB -0.403 41.618 42.059 -0.063 0.000 0.896 130 L HN 0.336 8.540 8.230 -0.043 0.000 0.433 131 G N -1.670 107.084 108.800 -0.076 0.000 2.459 131 G HA2 -0.441 nan 3.960 nan 0.000 0.217 131 G HA3 -0.441 nan 3.960 nan 0.000 0.217 131 G C 1.011 175.886 174.900 -0.042 0.000 1.183 131 G CA 2.210 47.269 45.100 -0.070 0.000 0.776 131 G HN -0.018 8.153 8.290 -0.088 0.066 0.552 132 E N 2.509 122.688 120.200 -0.036 0.000 2.058 132 E HA -0.474 nan 4.350 nan 0.000 0.194 132 E C 2.475 179.063 176.600 -0.020 0.000 0.997 132 E CA 2.970 59.355 56.400 -0.025 0.000 0.801 132 E CB -0.110 29.576 29.700 -0.022 0.000 0.746 132 E HN -0.081 8.255 8.360 -0.040 0.000 0.450 133 A N -1.248 121.559 122.820 -0.021 0.000 1.908 133 A HA -0.218 nan 4.320 nan 0.000 0.218 133 A C 1.152 178.730 177.584 -0.011 0.000 1.181 133 A CA 2.655 54.683 52.037 -0.016 0.000 0.627 133 A CB -0.716 18.274 19.000 -0.017 0.000 0.818 133 A HN 0.043 8.178 8.150 -0.025 0.000 0.445 134 A N -2.668 120.145 122.820 -0.013 0.000 1.898 134 A HA -0.145 nan 4.320 nan 0.000 0.216 134 A C 2.444 180.025 177.584 -0.004 0.000 1.181 134 A CA 2.121 54.155 52.037 -0.005 0.000 0.620 134 A CB 0.151 19.147 19.000 -0.007 0.000 0.819 134 A HN -0.005 8.024 8.150 -0.020 0.110 0.442 135 A N -1.444 121.370 122.820 -0.010 0.000 1.940 135 A HA -0.242 nan 4.320 nan 0.000 0.219 135 A C 1.428 179.009 177.584 -0.005 0.000 1.176 135 A CA 2.478 54.510 52.037 -0.008 0.000 0.631 135 A CB -0.292 18.700 19.000 -0.013 0.000 0.814 135 A HN -0.045 8.095 8.150 -0.017 0.000 0.446 136 K N -3.933 116.463 120.400 -0.006 0.000 2.500 136 K HA 0.088 nan 4.320 nan 0.000 0.206 136 K C -0.985 175.614 176.600 -0.002 0.000 1.034 136 K CA -0.752 55.532 56.287 -0.005 0.000 1.179 136 K CB -0.393 32.103 32.500 -0.006 0.000 0.884 136 K HN -0.485 7.685 8.250 -0.009 0.075 0.493 137 A N 0.000 122.820 122.820 0.000 0.000 2.254 137 A HA 0.000 nan 4.320 nan 0.000 0.244 137 A CA 0.000 52.039 52.037 0.004 0.000 0.836 137 A CB 0.000 19.003 19.000 0.004 0.000 0.831 137 A HN 0.000 7.960 8.150 0.000 0.190 0.486