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 3h2r_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGCTSAG PHFNPXXXXX XXXXXXXXRV GDLGNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHX IIGRTLVVHE KADXXXXXXX XXXXXXXXXG SRLACGVIGI DATA SEQUENCE AQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.761 174.700 0.101 0.000 1.109 2 T CA 0.000 62.141 62.100 0.068 0.000 1.349 2 T CB 0.000 68.900 68.868 0.054 0.000 0.612 3 K N 0.979 121.435 120.400 0.093 0.000 2.469 3 K HA 0.914 5.234 4.320 -0.000 0.000 0.254 3 K C -0.905 175.750 176.600 0.092 0.000 0.939 3 K CA -0.985 55.378 56.287 0.126 0.000 0.812 3 K CB 2.732 35.307 32.500 0.125 0.000 1.301 3 K HN 0.750 nan 8.250 nan 0.000 0.433 4 A N 1.138 124.037 122.820 0.133 0.000 2.569 4 A HA 0.857 5.177 4.320 -0.000 0.000 0.290 4 A C -1.687 176.012 177.584 0.191 0.000 1.136 4 A CA -0.734 51.361 52.037 0.097 0.000 0.710 4 A CB 2.043 21.014 19.000 -0.047 0.000 1.303 4 A HN 0.402 nan 8.150 nan 0.000 0.413 5 V N -0.920 119.078 119.914 0.141 0.000 3.087 5 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 5 V C -1.504 174.666 176.094 0.126 0.000 1.187 5 V CA -0.278 62.094 62.300 0.120 0.000 0.999 5 V CB 1.848 33.673 31.823 0.003 0.000 1.049 5 V HN 1.733 nan 8.190 nan 0.000 0.431 6 C N 5.018 124.391 119.300 0.123 0.000 2.551 6 C HA 0.776 5.236 4.460 -0.000 0.000 0.332 6 C C -0.927 174.083 174.990 0.032 0.000 1.139 6 C CA -0.327 58.749 59.018 0.095 0.000 1.328 6 C CB 0.892 28.749 27.740 0.196 0.000 1.903 6 C HN 0.816 nan 8.230 nan 0.000 0.459 7 V N 7.437 127.357 119.914 0.010 0.000 2.350 7 V HA 0.373 4.493 4.120 -0.000 0.000 0.276 7 V C 0.070 176.162 176.094 -0.003 0.000 1.028 7 V CA -0.227 62.069 62.300 -0.006 0.000 0.860 7 V CB 1.202 33.016 31.823 -0.014 0.000 0.990 7 V HN 0.741 nan 8.190 nan 0.000 0.453 8 L N 6.210 127.432 121.223 -0.002 0.000 2.290 8 L HA 0.545 4.884 4.340 -0.000 0.000 0.284 8 L C 0.187 177.045 176.870 -0.021 0.000 1.078 8 L CA -0.038 54.799 54.840 -0.005 0.000 0.815 8 L CB 0.645 42.711 42.059 0.011 0.000 1.162 8 L HN 0.579 nan 8.230 nan 0.000 0.435 9 K N 1.813 122.197 120.400 -0.027 0.000 2.477 9 K HA 0.817 5.136 4.320 -0.000 0.000 0.255 9 K C -0.347 176.231 176.600 -0.036 0.000 0.952 9 K CA -0.772 55.497 56.287 -0.030 0.000 0.826 9 K CB 2.668 35.153 32.500 -0.025 0.000 1.331 9 K HN 0.695 nan 8.250 nan 0.000 0.437 10 G N -0.036 108.743 108.800 -0.035 0.000 2.870 10 G HA2 0.157 4.117 3.960 -0.000 0.000 0.299 10 G HA3 0.157 4.117 3.960 -0.000 0.000 0.299 10 G C -0.599 174.284 174.900 -0.028 0.000 1.324 10 G CA -0.404 44.673 45.100 -0.037 0.000 0.808 10 G HN 0.479 nan 8.290 nan 0.000 0.535 11 D N -0.534 119.851 120.400 -0.025 0.000 2.277 11 D HA 0.158 4.798 4.640 -0.000 0.000 0.208 11 D C 1.546 177.836 176.300 -0.016 0.000 0.962 11 D CA 1.306 55.295 54.000 -0.018 0.000 0.865 11 D CB 0.366 41.157 40.800 -0.014 0.000 0.939 11 D HN 0.443 nan 8.370 nan 0.000 0.510 12 G N 0.288 109.076 108.800 -0.019 0.000 3.247 12 G HA2 0.319 4.279 3.960 -0.000 0.000 0.163 12 G HA3 0.319 4.279 3.960 -0.000 0.000 0.163 12 G C -1.673 173.214 174.900 -0.022 0.000 1.206 12 G CA -0.433 44.657 45.100 -0.018 0.000 0.918 12 G HN -0.054 nan 8.290 nan 0.000 0.625 13 P HA 0.200 nan 4.420 nan 0.000 0.240 13 P C 0.184 177.460 177.300 -0.040 0.000 1.190 13 P CA -0.033 63.050 63.100 -0.028 0.000 0.781 13 P CB 0.238 31.922 31.700 -0.026 0.000 0.931 14 V N 3.003 122.889 119.914 -0.048 0.000 2.479 14 V HA 0.148 4.268 4.120 -0.000 0.000 0.281 14 V C 0.504 176.566 176.094 -0.054 0.000 1.031 14 V CA 0.289 62.550 62.300 -0.065 0.000 1.038 14 V CB -0.239 31.535 31.823 -0.082 0.000 0.981 14 V HN 0.288 nan 8.190 nan 0.000 0.478 15 Q N 4.005 123.772 119.800 -0.055 0.000 2.482 15 Q HA 0.844 5.184 4.340 -0.000 0.000 0.286 15 Q C -0.559 175.412 176.000 -0.048 0.000 1.007 15 Q CA -0.888 54.889 55.803 -0.044 0.000 0.801 15 Q CB 2.770 31.486 28.738 -0.036 0.000 1.455 15 Q HN 0.777 nan 8.270 nan 0.000 0.398 16 G N 0.550 109.326 108.800 -0.040 0.000 2.506 16 G HA2 0.547 4.507 3.960 -0.000 0.000 0.292 16 G HA3 0.547 4.507 3.960 -0.000 0.000 0.292 16 G C -1.796 173.078 174.900 -0.043 0.000 1.425 16 G CA -0.846 44.226 45.100 -0.047 0.000 0.788 16 G HN 0.546 nan 8.290 nan 0.000 0.490 17 I N 0.926 121.457 120.570 -0.065 0.000 2.466 17 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 17 I C -0.848 175.180 176.117 -0.148 0.000 1.026 17 I CA -0.852 60.397 61.300 -0.085 0.000 1.078 17 I CB 1.979 39.926 38.000 -0.088 0.000 1.249 17 I HN 0.152 nan 8.210 nan 0.000 0.429 18 I N 5.620 126.094 120.570 -0.160 0.000 2.465 18 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 18 I C -0.420 175.399 176.117 -0.498 0.000 1.014 18 I CA -0.630 60.484 61.300 -0.310 0.000 1.093 18 I CB 1.655 39.560 38.000 -0.159 0.000 1.267 18 I HN 0.540 nan 8.210 nan 0.000 0.431 19 N N 5.772 123.933 118.700 -0.898 0.000 2.417 19 N HA 0.617 5.357 4.740 -0.000 0.000 0.300 19 N C -1.263 173.577 175.510 -1.117 0.000 1.102 19 N CA -0.285 52.133 53.050 -1.054 0.000 0.886 19 N CB 2.344 39.739 38.487 -1.820 0.000 1.203 19 N HN 0.256 nan 8.380 nan 0.000 0.496 20 F N 0.065 119.811 119.950 -0.339 0.000 2.540 20 F HA 0.375 4.903 4.527 0.002 0.000 0.317 20 F C 0.356 176.254 175.800 0.163 0.000 1.104 20 F CA -0.745 57.249 58.000 -0.009 0.000 0.913 20 F CB 2.299 41.299 39.000 -0.001 0.000 1.170 20 F HN 0.299 nan 8.300 nan 0.000 0.450 21 E N 2.380 122.878 120.200 0.497 0.000 2.290 21 E HA 0.309 4.659 4.350 -0.000 0.000 0.274 21 E C -1.814 174.937 176.600 0.253 0.000 0.889 21 E CA -0.719 55.905 56.400 0.372 0.000 0.760 21 E CB 2.183 32.135 29.700 0.420 0.000 1.206 21 E HN 0.727 nan 8.360 nan 0.000 0.419 22 Q N 4.280 124.185 119.800 0.176 0.000 2.303 22 Q HA 0.279 4.619 4.340 -0.000 0.000 0.267 22 Q C -0.086 175.968 176.000 0.089 0.000 1.011 22 Q CA -0.448 55.430 55.803 0.125 0.000 0.740 22 Q CB 1.255 30.060 28.738 0.112 0.000 1.250 22 Q HN 0.538 nan 8.270 nan 0.000 0.458 23 K N 1.863 122.305 120.400 0.071 0.000 2.116 23 K HA 0.039 4.358 4.320 -0.000 0.000 0.203 23 K C -0.247 176.378 176.600 0.041 0.000 1.052 23 K CA 0.974 57.291 56.287 0.050 0.000 0.952 23 K CB 0.436 32.957 32.500 0.036 0.000 0.729 23 K HN 0.567 nan 8.250 nan 0.000 0.446 24 E N -0.206 120.018 120.200 0.040 0.000 2.266 24 E HA 0.077 4.426 4.350 -0.000 0.000 0.268 24 E C 0.310 176.929 176.600 0.033 0.000 0.879 24 E CA -0.269 56.150 56.400 0.031 0.000 0.762 24 E CB 1.970 31.684 29.700 0.024 0.000 1.199 24 E HN -0.006 nan 8.360 nan 0.000 0.422 25 S N 1.887 117.602 115.700 0.025 0.000 2.419 25 S HA -0.199 4.271 4.470 -0.000 0.000 0.235 25 S C 1.222 175.833 174.600 0.018 0.000 1.019 25 S CA 1.566 59.779 58.200 0.022 0.000 0.982 25 S CB -0.216 62.992 63.200 0.014 0.000 0.789 25 S HN 0.663 nan 8.310 nan 0.000 0.490 26 N N 1.839 120.548 118.700 0.014 0.000 2.230 26 N HA 0.222 4.962 4.740 -0.000 0.000 0.202 26 N C 0.512 176.034 175.510 0.020 0.000 1.119 26 N CA 0.352 53.407 53.050 0.008 0.000 0.851 26 N CB -0.195 38.292 38.487 0.000 0.000 0.990 26 N HN 0.450 nan 8.380 nan 0.000 0.497 27 G N 0.575 109.394 108.800 0.032 0.000 2.557 27 G HA2 0.566 4.526 3.960 -0.000 0.000 0.302 27 G HA3 0.566 4.526 3.960 -0.000 0.000 0.302 27 G C -2.848 172.086 174.900 0.058 0.000 1.311 27 G CA -1.355 43.769 45.100 0.040 0.000 1.030 27 G HN 0.083 nan 8.290 nan 0.000 0.509 28 P HA 0.295 nan 4.420 nan 0.000 0.272 28 P C -0.516 176.849 177.300 0.108 0.000 1.223 28 P CA -0.421 62.730 63.100 0.083 0.000 0.784 28 P CB 1.182 32.925 31.700 0.072 0.000 0.923 29 V N 2.720 122.719 119.914 0.142 0.000 2.383 29 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 29 V C 0.468 176.691 176.094 0.216 0.000 1.036 29 V CA -0.513 61.904 62.300 0.195 0.000 0.889 29 V CB 0.933 32.899 31.823 0.239 0.000 0.985 29 V HN 0.401 nan 8.190 nan 0.000 0.459 30 K N 4.482 125.023 120.400 0.236 0.000 2.276 30 K HA 0.494 4.813 4.320 -0.000 0.000 0.283 30 K C -0.995 175.836 176.600 0.384 0.000 1.044 30 K CA -0.026 56.415 56.287 0.256 0.000 0.944 30 K CB 1.074 33.674 32.500 0.167 0.000 1.012 30 K HN 0.449 nan 8.250 nan 0.000 0.472 31 V N 6.197 126.288 119.914 0.296 0.000 2.444 31 V HA 0.648 4.767 4.120 -0.000 0.000 0.294 31 V C -1.162 175.067 176.094 0.226 0.000 1.022 31 V CA -0.683 61.671 62.300 0.090 0.000 0.850 31 V CB 0.537 32.370 31.823 0.017 0.000 0.992 31 V HN 0.938 nan 8.190 nan 0.000 0.426 32 W N 3.526 124.707 121.300 -0.199 0.000 3.213 32 W HA 0.925 5.584 4.660 -0.000 0.000 0.318 32 W C -0.172 176.266 176.519 -0.135 0.000 1.248 32 W CA -0.038 57.230 57.345 -0.128 0.000 1.187 32 W CB 1.313 30.726 29.460 -0.080 0.000 1.403 32 W HN 1.019 nan 8.180 nan 0.000 0.556 33 G N 1.003 109.764 108.800 -0.064 0.000 2.368 33 G HA2 0.544 4.503 3.960 -0.000 0.000 0.269 33 G HA3 0.544 4.503 3.960 -0.000 0.000 0.269 33 G C -1.066 173.786 174.900 -0.081 0.000 1.291 33 G CA -0.209 44.798 45.100 -0.156 0.000 0.903 33 G HN 1.709 nan 8.290 nan 0.000 0.483 34 S N -1.311 114.329 115.700 -0.100 0.000 2.570 34 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 34 S C -1.198 173.339 174.600 -0.104 0.000 1.149 34 S CA -0.796 57.349 58.200 -0.093 0.000 0.837 34 S CB 1.936 65.102 63.200 -0.056 0.000 1.124 34 S HN 1.064 nan 8.310 nan 0.000 0.465 35 I N 1.238 121.738 120.570 -0.118 0.000 2.498 35 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 35 I C -0.438 175.617 176.117 -0.103 0.000 1.032 35 I CA -0.692 60.539 61.300 -0.115 0.000 1.073 35 I CB 2.284 40.189 38.000 -0.157 0.000 1.251 35 I HN 0.586 nan 8.210 nan 0.000 0.426 36 K N 2.798 123.147 120.400 -0.085 0.000 2.238 36 K HA 0.716 5.036 4.320 -0.000 0.000 0.239 36 K C 0.580 177.132 176.600 -0.080 0.000 0.987 36 K CA -0.568 55.676 56.287 -0.072 0.000 0.857 36 K CB 1.768 34.237 32.500 -0.051 0.000 1.154 36 K HN 0.868 nan 8.250 nan 0.000 0.439 37 G N 0.595 109.355 108.800 -0.067 0.000 2.141 37 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.242 37 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.242 37 G C -0.169 174.682 174.900 -0.083 0.000 0.982 37 G CA -0.150 44.913 45.100 -0.062 0.000 0.662 37 G HN 0.312 nan 8.290 nan 0.000 0.527 38 L N 1.364 122.516 121.223 -0.117 0.000 2.399 38 L HA 0.596 4.935 4.340 -0.000 0.000 0.265 38 L C 1.515 178.368 176.870 -0.028 0.000 1.089 38 L CA -0.347 54.384 54.840 -0.182 0.000 0.802 38 L CB 1.125 42.955 42.059 -0.381 0.000 1.180 38 L HN 0.340 nan 8.230 nan 0.000 0.454 39 T N -1.723 112.883 114.554 0.087 0.000 2.918 39 T HA 0.089 4.439 4.350 -0.000 0.000 0.302 39 T C 0.028 174.861 174.700 0.220 0.000 1.045 39 T CA -0.742 61.453 62.100 0.158 0.000 1.114 39 T CB 0.881 69.852 68.868 0.171 0.000 0.965 39 T HN 0.636 nan 8.240 nan 0.000 0.540 40 E N 1.150 121.415 120.200 0.108 0.000 2.452 40 E HA 0.391 4.741 4.350 -0.000 0.000 0.261 40 E C 0.828 177.470 176.600 0.070 0.000 0.987 40 E CA 0.830 57.278 56.400 0.080 0.000 0.926 40 E CB -0.503 29.219 29.700 0.038 0.000 0.934 40 E HN 1.130 nan 8.360 nan 0.000 0.452 41 G N 2.603 111.439 108.800 0.059 0.000 2.342 41 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.220 41 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.220 41 G C -0.983 173.894 174.900 -0.038 0.000 1.243 41 G CA -0.548 44.546 45.100 -0.011 0.000 1.083 41 G HN 0.555 nan 8.290 nan 0.000 0.500 42 L N 1.460 122.596 121.223 -0.146 0.000 2.326 42 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 42 L C 0.106 176.763 176.870 -0.355 0.000 1.092 42 L CA -0.626 54.134 54.840 -0.133 0.000 0.810 42 L CB 1.045 43.058 42.059 -0.077 0.000 1.153 42 L HN 0.549 nan 8.230 nan 0.000 0.439 43 H N 1.726 120.801 119.070 0.008 0.000 2.782 43 H HA 0.218 4.774 4.556 -0.000 0.000 0.347 43 H C -0.024 175.329 175.328 0.042 0.000 1.038 43 H CA -0.685 55.382 56.048 0.031 0.000 1.255 43 H CB 2.028 31.799 29.762 0.015 0.000 1.623 43 H HN 0.762 nan 8.280 nan 0.000 0.525 44 G N 1.677 110.566 108.800 0.148 0.000 2.414 44 G HA2 0.160 4.120 3.960 -0.000 0.000 0.236 44 G HA3 0.160 4.120 3.960 -0.000 0.000 0.236 44 G C -0.942 173.949 174.900 -0.014 0.000 1.293 44 G CA 0.141 45.231 45.100 -0.018 0.000 0.869 44 G HN 0.366 nan 8.290 nan 0.000 0.556 45 F N 2.467 122.163 119.950 -0.422 0.000 2.659 45 F HA 0.467 4.994 4.527 0.000 0.000 0.342 45 F C -0.332 175.370 175.800 -0.163 0.000 1.168 45 F CA -1.121 56.761 58.000 -0.196 0.000 1.003 45 F CB 1.063 40.041 39.000 -0.038 0.000 1.267 45 F HN 0.601 nan 8.300 nan 0.000 0.463 46 H N 3.123 122.162 119.070 -0.053 0.000 2.768 46 H HA 0.640 5.196 4.556 -0.001 0.000 0.371 46 H C -1.121 174.128 175.328 -0.132 0.000 1.151 46 H CA -1.436 54.534 56.048 -0.131 0.000 1.165 46 H CB 2.344 31.956 29.762 -0.250 0.000 1.722 46 H HN 0.213 nan 8.280 nan 0.000 0.543 47 V N 3.383 123.296 119.914 -0.001 0.000 2.432 47 V HA 0.103 4.222 4.120 -0.000 0.000 0.275 47 V C 0.237 176.331 176.094 -0.000 0.000 1.043 47 V CA -0.342 61.956 62.300 -0.004 0.000 0.925 47 V CB 0.362 32.165 31.823 -0.033 0.000 0.985 47 V HN 0.745 nan 8.190 nan 0.000 0.466 48 H N 2.530 121.548 119.070 -0.088 0.000 2.544 48 H HA 0.259 4.814 4.556 -0.001 0.000 0.342 48 H C 0.797 176.042 175.328 -0.138 0.000 1.185 48 H CA -0.506 55.503 56.048 -0.065 0.000 1.264 48 H CB 2.349 32.091 29.762 -0.033 0.000 1.607 48 H HN 0.745 nan 8.280 nan 0.000 0.550 49 E N 1.538 121.669 120.200 -0.115 0.000 2.077 49 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 49 E C -0.477 175.828 176.600 -0.492 0.000 0.989 49 E CA 1.086 57.245 56.400 -0.403 0.000 0.800 49 E CB 0.271 29.490 29.700 -0.801 0.000 0.746 49 E HN 0.235 nan 8.360 nan 0.000 0.452 50 F N -0.766 119.203 119.950 0.032 0.000 2.469 50 F HA 0.429 4.955 4.527 -0.002 0.000 0.332 50 F C 0.929 176.709 175.800 -0.033 0.000 1.103 50 F CA -0.866 57.130 58.000 -0.008 0.000 0.979 50 F CB 1.790 40.799 39.000 0.014 0.000 1.137 50 F HN -0.146 nan 8.300 nan 0.000 0.463 51 G N 1.164 110.046 108.800 0.135 0.000 3.581 51 G HA2 0.081 4.041 3.960 -0.000 0.000 0.255 51 G HA3 0.081 4.041 3.960 -0.000 0.000 0.255 51 G C -0.736 174.193 174.900 0.049 0.000 1.121 51 G CA -0.143 44.982 45.100 0.043 0.000 1.739 51 G HN 0.503 nan 8.290 nan 0.000 0.646 52 D N 0.393 120.842 120.400 0.081 0.000 2.441 52 D HA 0.120 4.760 4.640 -0.000 0.000 0.231 52 D C 0.209 176.520 176.300 0.020 0.000 1.073 52 D CA -0.655 53.366 54.000 0.035 0.000 0.850 52 D CB 1.087 41.898 40.800 0.018 0.000 1.062 52 D HN 0.116 nan 8.370 nan 0.000 0.524 53 N N 1.900 120.599 118.700 -0.001 0.000 2.238 53 N HA -0.039 4.701 4.740 -0.000 0.000 0.222 53 N C 1.335 176.837 175.510 -0.013 0.000 1.133 53 N CA 0.265 53.309 53.050 -0.010 0.000 0.854 53 N CB 0.345 38.822 38.487 -0.016 0.000 1.041 53 N HN 0.359 nan 8.380 nan 0.000 0.510 54 T N -3.576 110.971 114.554 -0.013 0.000 2.881 54 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 54 T C 1.099 175.791 174.700 -0.013 0.000 1.068 54 T CA 0.969 63.060 62.100 -0.016 0.000 1.131 54 T CB -0.096 68.759 68.868 -0.021 0.000 0.871 54 T HN 0.143 nan 8.240 nan 0.000 0.479 55 A N 0.411 123.225 122.820 -0.010 0.000 2.855 55 A HA 0.748 5.068 4.320 -0.000 0.000 0.301 55 A C 1.284 178.862 177.584 -0.011 0.000 1.076 55 A CA 0.026 52.059 52.037 -0.008 0.000 1.004 55 A CB -0.778 18.220 19.000 -0.003 0.000 1.152 55 A HN 1.051 nan 8.150 nan 0.000 0.531 56 G N -0.371 108.419 108.800 -0.016 0.000 2.596 56 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.295 56 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.295 56 G C 1.166 176.045 174.900 -0.034 0.000 1.240 56 G CA 0.399 45.484 45.100 -0.025 0.000 0.985 56 G HN 0.896 nan 8.290 nan 0.000 0.555 57 C N 0.571 119.840 119.300 -0.051 0.000 2.456 57 C HA 0.173 4.632 4.460 -0.000 0.000 0.279 57 C C 3.108 178.060 174.990 -0.063 0.000 1.427 57 C CA 1.736 60.701 59.018 -0.087 0.000 1.778 57 C CB -1.488 26.175 27.740 -0.128 0.000 1.842 57 C HN 0.812 nan 8.230 nan 0.000 0.531 58 T N 1.497 116.037 114.554 -0.022 0.000 2.881 58 T HA -0.123 4.226 4.350 -0.000 0.000 0.270 58 T C 1.803 176.526 174.700 0.038 0.000 1.068 58 T CA 1.855 63.962 62.100 0.011 0.000 1.131 58 T CB -0.291 68.586 68.868 0.016 0.000 0.871 58 T HN 0.759 nan 8.240 nan 0.000 0.479 59 S N 0.951 116.670 115.700 0.031 0.000 2.593 59 S HA 0.428 4.897 4.470 -0.000 0.000 0.217 59 S C 2.068 176.743 174.600 0.124 0.000 0.966 59 S CA 0.214 58.448 58.200 0.056 0.000 0.914 59 S CB -0.139 63.072 63.200 0.019 0.000 0.776 59 S HN 0.457 nan 8.310 nan 0.000 0.523 60 A N 1.553 124.436 122.820 0.104 0.000 2.172 60 A HA 0.495 4.815 4.320 -0.000 0.000 0.216 60 A C 1.604 179.372 177.584 0.307 0.000 1.154 60 A CA 0.686 52.813 52.037 0.151 0.000 0.701 60 A CB -1.249 17.736 19.000 -0.025 0.000 0.789 60 A HN 1.377 nan 8.150 nan 0.000 0.465 61 G N -1.209 107.795 108.800 0.339 0.000 2.642 61 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.231 61 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.231 61 G C -2.796 172.311 174.900 0.344 0.000 1.338 61 G CA -0.293 45.035 45.100 0.381 0.000 0.883 61 G HN 0.418 nan 8.290 nan 0.000 0.570 62 P HA 0.303 nan 4.420 nan 0.000 0.277 62 P C 0.092 177.397 177.300 0.008 0.000 1.271 62 P CA -0.520 62.674 63.100 0.158 0.000 0.795 62 P CB 0.159 31.884 31.700 0.042 0.000 1.101 63 H N -0.676 118.167 119.070 -0.377 0.000 3.001 63 H HA -0.021 4.535 4.556 -0.000 0.000 0.334 63 H C -0.044 175.143 175.328 -0.235 0.000 1.034 63 H CA -0.290 55.453 56.048 -0.508 0.000 1.420 63 H CB 0.027 29.507 29.762 -0.470 0.000 1.405 63 H HN 0.318 nan 8.280 nan 0.000 0.593 64 F N 3.587 123.393 119.950 -0.239 0.000 2.541 64 F HA 0.042 4.569 4.527 0.000 0.000 0.378 64 F C 0.056 175.748 175.800 -0.180 0.000 1.068 64 F CA -0.394 57.481 58.000 -0.207 0.000 1.199 64 F CB 0.085 38.970 39.000 -0.192 0.000 1.091 64 F HN 0.482 nan 8.300 nan 0.000 0.555 65 N N 6.387 124.696 118.700 -0.653 0.000 2.946 65 N HA 0.305 5.045 4.740 -0.000 0.000 0.213 65 N C -2.668 172.512 175.510 -0.549 0.000 1.440 65 N CA -1.056 51.622 53.050 -0.620 0.000 0.745 65 N CB 0.368 38.660 38.487 -0.325 0.000 1.471 65 N HN 0.276 nan 8.380 nan 0.000 0.569 81 V N 0.971 120.749 119.914 -0.225 0.000 2.324 81 V HA -0.218 3.901 4.120 -0.000 0.000 0.250 81 V C 1.999 178.049 176.094 -0.075 0.000 1.060 81 V CA 2.641 64.796 62.300 -0.241 0.000 1.042 81 V CB -0.420 31.053 31.823 -0.583 0.000 0.650 81 V HN 1.029 nan 8.190 nan 0.000 0.450 82 G N -0.675 108.093 108.800 -0.053 0.000 2.744 82 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.211 82 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.211 82 G C 0.214 175.141 174.900 0.044 0.000 1.143 82 G CA 0.013 45.147 45.100 0.057 0.000 0.788 82 G HN 0.481 nan 8.290 nan 0.000 0.534 83 D N 0.769 121.199 120.400 0.050 0.000 2.374 83 D HA 0.199 4.838 4.640 -0.000 0.000 0.240 83 D C 1.218 177.629 176.300 0.185 0.000 1.229 83 D CA -0.066 54.032 54.000 0.163 0.000 0.895 83 D CB 1.398 42.255 40.800 0.095 0.000 1.046 83 D HN 0.089 nan 8.370 nan 0.000 0.498 84 L N 1.488 122.847 121.223 0.227 0.000 2.592 84 L HA 0.211 4.551 4.340 -0.000 0.000 0.227 84 L C 1.447 178.468 176.870 0.253 0.000 1.127 84 L CA -0.018 54.949 54.840 0.212 0.000 0.884 84 L CB -0.384 41.786 42.059 0.185 0.000 1.065 84 L HN 0.582 nan 8.230 nan 0.000 0.457 85 G N 0.449 109.398 108.800 0.249 0.000 2.482 85 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 85 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 85 G C -0.631 174.382 174.900 0.189 0.000 1.271 85 G CA -0.717 44.502 45.100 0.198 0.000 0.944 85 G HN 0.173 nan 8.290 nan 0.000 0.568 86 N N 0.103 118.881 118.700 0.130 0.000 2.370 86 N HA 0.636 5.376 4.740 -0.000 0.000 0.303 86 N C 0.253 175.787 175.510 0.041 0.000 1.103 86 N CA 0.255 53.360 53.050 0.091 0.000 0.848 86 N CB 1.968 40.490 38.487 0.058 0.000 1.235 86 N HN 1.302 nan 8.380 nan 0.000 0.496 87 V N -1.156 118.750 119.914 -0.012 0.000 2.732 87 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 87 V C 0.068 176.158 176.094 -0.006 0.000 1.053 87 V CA -0.437 61.803 62.300 -0.101 0.000 0.957 87 V CB 1.610 33.237 31.823 -0.327 0.000 1.018 87 V HN 0.541 nan 8.190 nan 0.000 0.452 88 T N 3.182 117.726 114.554 -0.017 0.000 2.786 88 T HA 0.764 5.114 4.350 -0.000 0.000 0.283 88 T C -0.001 174.712 174.700 0.022 0.000 0.992 88 T CA 0.080 62.194 62.100 0.023 0.000 0.954 88 T CB 1.234 70.105 68.868 0.005 0.000 0.934 88 T HN 1.322 nan 8.240 nan 0.000 0.440 89 A N 3.380 126.244 122.820 0.074 0.000 2.310 89 A HA 0.650 4.970 4.320 -0.000 0.000 0.299 89 A C 0.352 177.953 177.584 0.029 0.000 1.147 89 A CA -0.859 51.202 52.037 0.039 0.000 0.818 89 A CB 0.312 19.347 19.000 0.058 0.000 1.096 89 A HN 0.867 nan 8.150 nan 0.000 0.495 90 D N 1.035 121.440 120.400 0.007 0.000 2.440 90 D HA 0.089 4.728 4.640 -0.000 0.000 0.269 90 D C 1.033 177.339 176.300 0.010 0.000 1.249 90 D CA -0.101 53.902 54.000 0.006 0.000 1.055 90 D CB 0.330 41.129 40.800 -0.002 0.000 1.104 90 D HN 0.541 nan 8.370 nan 0.000 0.561 91 K N -1.343 119.061 120.400 0.006 0.000 2.442 91 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 91 K C 0.097 176.699 176.600 0.004 0.000 1.042 91 K CA 1.001 57.292 56.287 0.007 0.000 0.958 91 K CB -0.107 32.396 32.500 0.004 0.000 0.766 91 K HN 0.156 nan 8.250 nan 0.000 0.474 92 D N 0.373 120.773 120.400 -0.001 0.000 2.349 92 D HA 0.099 4.739 4.640 -0.000 0.000 0.214 92 D C 0.763 177.058 176.300 -0.010 0.000 1.063 92 D CA 0.727 54.724 54.000 -0.005 0.000 0.847 92 D CB 0.830 41.626 40.800 -0.008 0.000 0.933 92 D HN 0.474 nan 8.370 nan 0.000 0.513 93 G N 0.376 109.172 108.800 -0.007 0.000 2.136 93 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 93 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 93 G C 0.218 175.094 174.900 -0.040 0.000 0.989 93 G CA 0.199 45.289 45.100 -0.017 0.000 0.682 93 G HN 0.266 nan 8.290 nan 0.000 0.522 94 V N 0.674 120.568 119.914 -0.033 0.000 2.370 94 V HA 0.772 4.892 4.120 -0.000 0.000 0.279 94 V C 0.609 176.674 176.094 -0.049 0.000 1.029 94 V CA -0.206 62.067 62.300 -0.046 0.000 0.870 94 V CB 1.530 33.332 31.823 -0.034 0.000 0.984 94 V HN 1.115 nan 8.190 nan 0.000 0.451 95 A N 3.417 126.190 122.820 -0.078 0.000 2.271 95 A HA 0.612 4.932 4.320 -0.000 0.000 0.317 95 A C -0.416 177.109 177.584 -0.099 0.000 1.245 95 A CA -0.511 51.472 52.037 -0.089 0.000 0.857 95 A CB 0.726 19.648 19.000 -0.129 0.000 1.175 95 A HN 0.853 nan 8.150 nan 0.000 0.512 96 D N 1.879 122.236 120.400 -0.073 0.000 2.304 96 D HA 0.412 5.052 4.640 -0.000 0.000 0.250 96 D C -0.620 175.627 176.300 -0.089 0.000 1.107 96 D CA 0.256 54.220 54.000 -0.059 0.000 0.885 96 D CB 1.129 41.914 40.800 -0.026 0.000 1.192 96 D HN 0.188 nan 8.370 nan 0.000 0.436 97 V N 3.136 122.998 119.914 -0.087 0.000 2.384 97 V HA 0.503 4.622 4.120 -0.000 0.000 0.287 97 V C -0.207 175.902 176.094 0.025 0.000 1.020 97 V CA -0.616 61.622 62.300 -0.103 0.000 0.850 97 V CB 1.287 32.985 31.823 -0.209 0.000 0.987 97 V HN 0.602 nan 8.190 nan 0.000 0.436 98 S N 6.333 122.056 115.700 0.037 0.000 2.571 98 S HA 0.672 5.142 4.470 -0.000 0.000 0.238 98 S C -1.016 173.630 174.600 0.077 0.000 1.153 98 S CA -0.356 57.894 58.200 0.084 0.000 1.141 98 S CB 0.139 63.368 63.200 0.049 0.000 1.133 98 S HN 0.561 nan 8.310 nan 0.000 0.464 99 I N 2.810 123.450 120.570 0.116 0.000 2.608 99 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 99 I C -0.310 175.883 176.117 0.127 0.000 1.049 99 I CA -0.709 60.663 61.300 0.122 0.000 1.063 99 I CB 2.352 40.452 38.000 0.167 0.000 1.248 99 I HN 0.489 nan 8.210 nan 0.000 0.424 100 E N 4.641 124.904 120.200 0.106 0.000 2.165 100 E HA 0.262 4.611 4.350 -0.000 0.000 0.266 100 E C -1.655 175.011 176.600 0.110 0.000 0.889 100 E CA -0.509 55.954 56.400 0.104 0.000 0.756 100 E CB 1.489 31.231 29.700 0.069 0.000 1.131 100 E HN 0.468 nan 8.360 nan 0.000 0.411 101 D N 2.545 123.023 120.400 0.131 0.000 2.629 101 D HA 0.106 4.746 4.640 -0.000 0.000 0.250 101 D C -0.048 176.325 176.300 0.121 0.000 1.126 101 D CA -0.314 53.763 54.000 0.129 0.000 0.852 101 D CB 1.739 42.632 40.800 0.156 0.000 1.335 101 D HN 0.459 nan 8.370 nan 0.000 0.518 102 S N 1.588 117.349 115.700 0.102 0.000 2.540 102 S HA 0.081 4.551 4.470 -0.000 0.000 0.218 102 S C 1.349 176.014 174.600 0.109 0.000 0.977 102 S CA -0.102 58.153 58.200 0.093 0.000 0.918 102 S CB 0.460 63.701 63.200 0.069 0.000 0.806 102 S HN 0.276 nan 8.310 nan 0.000 0.496 103 V N 2.255 122.247 119.914 0.131 0.000 2.672 103 V HA 0.273 4.393 4.120 -0.000 0.000 0.242 103 V C 1.396 177.643 176.094 0.255 0.000 1.059 103 V CA 0.466 62.876 62.300 0.183 0.000 1.081 103 V CB -0.519 31.374 31.823 0.117 0.000 0.752 103 V HN 0.693 nan 8.190 nan 0.000 0.472 104 I N -1.164 119.516 120.570 0.183 0.000 3.138 104 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 104 I C 0.150 176.378 176.117 0.185 0.000 1.148 104 I CA 0.424 61.841 61.300 0.195 0.000 1.315 104 I CB 0.863 38.958 38.000 0.158 0.000 1.426 104 I HN 0.132 nan 8.210 nan 0.000 0.615 105 S N 1.826 117.622 115.700 0.160 0.000 2.596 105 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 105 S C -0.198 174.432 174.600 0.050 0.000 1.155 105 S CA -0.864 57.402 58.200 0.110 0.000 0.827 105 S CB 1.558 64.825 63.200 0.110 0.000 1.130 105 S HN 0.690 nan 8.310 nan 0.000 0.467 106 L N 2.408 123.651 121.223 0.034 0.000 2.700 106 L HA 0.372 4.711 4.340 -0.000 0.000 0.234 106 L C 0.302 177.173 176.870 0.002 0.000 1.156 106 L CA -0.052 54.784 54.840 -0.007 0.000 0.946 106 L CB -0.062 42.003 42.059 0.009 0.000 1.216 106 L HN 0.679 nan 8.230 nan 0.000 0.493 107 S N -1.996 113.717 115.700 0.021 0.000 2.643 107 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 107 S C -0.035 174.584 174.600 0.032 0.000 1.166 107 S CA -0.187 58.024 58.200 0.019 0.000 0.815 107 S CB 2.021 65.231 63.200 0.015 0.000 1.139 107 S HN 0.306 nan 8.310 nan 0.000 0.472 108 G N 1.614 110.429 108.800 0.026 0.000 2.645 108 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.239 108 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.239 108 G C 0.170 175.109 174.900 0.065 0.000 1.331 108 G CA 0.668 45.783 45.100 0.025 0.000 0.890 108 G HN 1.388 nan 8.290 nan 0.000 0.572 109 D N -0.446 119.993 120.400 0.065 0.000 2.269 109 D HA -0.020 4.619 4.640 -0.000 0.000 0.208 109 D C 0.982 177.495 176.300 0.356 0.000 0.963 109 D CA 1.662 55.756 54.000 0.156 0.000 0.864 109 D CB -0.309 40.559 40.800 0.113 0.000 0.936 109 D HN 0.775 nan 8.370 nan 0.000 0.505 113 I N 4.220 124.627 120.570 -0.271 0.000 2.683 113 I HA 0.316 4.485 4.170 -0.000 0.000 0.286 113 I C 1.611 177.615 176.117 -0.189 0.000 1.175 113 I CA 1.851 63.017 61.300 -0.223 0.000 1.429 113 I CB 0.636 38.547 38.000 -0.147 0.000 1.371 113 I HN 0.564 nan 8.210 nan 0.000 0.569 114 G N 5.010 113.712 108.800 -0.164 0.000 2.176 114 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 114 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 114 G C 0.420 175.242 174.900 -0.130 0.000 0.979 114 G CA -0.270 44.759 45.100 -0.118 0.000 0.641 114 G HN 0.606 nan 8.290 nan 0.000 0.530 115 R N -0.433 119.942 120.500 -0.208 0.000 2.719 115 R HA 0.682 5.022 4.340 -0.000 0.000 0.233 115 R C -0.454 175.756 176.300 -0.150 0.000 1.257 115 R CA -0.298 55.672 56.100 -0.215 0.000 1.109 115 R CB 0.599 30.649 30.300 -0.416 0.000 1.447 115 R HN 0.117 nan 8.270 nan 0.000 0.537 116 T N 1.631 116.124 114.554 -0.101 0.000 2.794 116 T HA 0.301 4.650 4.350 -0.000 0.000 0.280 116 T C -0.831 173.837 174.700 -0.054 0.000 0.987 116 T CA -0.585 61.479 62.100 -0.061 0.000 0.993 116 T CB 1.057 69.907 68.868 -0.030 0.000 0.939 116 T HN 0.146 nan 8.240 nan 0.000 0.449 117 L N 5.186 126.372 121.223 -0.061 0.000 2.292 117 L HA 0.694 5.034 4.340 -0.000 0.000 0.284 117 L C -0.965 175.861 176.870 -0.074 0.000 1.065 117 L CA -0.166 54.629 54.840 -0.074 0.000 0.806 117 L CB 0.903 42.941 42.059 -0.034 0.000 1.175 117 L HN 0.423 nan 8.230 nan 0.000 0.431 118 V N 5.538 125.403 119.914 -0.081 0.000 2.656 118 V HA 0.496 4.616 4.120 -0.000 0.000 0.307 118 V C -0.669 175.405 176.094 -0.033 0.000 1.051 118 V CA -0.806 61.416 62.300 -0.130 0.000 0.893 118 V CB 1.979 33.605 31.823 -0.330 0.000 0.999 118 V HN 0.558 nan 8.190 nan 0.000 0.426 119 V N 4.708 124.610 119.914 -0.019 0.000 2.435 119 V HA 0.582 4.701 4.120 -0.000 0.000 0.290 119 V C -0.440 175.616 176.094 -0.063 0.000 1.030 119 V CA -0.177 62.178 62.300 0.093 0.000 0.881 119 V CB 1.358 33.250 31.823 0.115 0.000 0.983 119 V HN 0.907 nan 8.190 nan 0.000 0.445 120 H N 3.756 122.887 119.070 0.102 0.000 2.525 120 H HA 0.308 4.864 4.556 -0.001 0.000 0.340 120 H C 0.601 176.064 175.328 0.225 0.000 1.168 120 H CA -0.030 56.097 56.048 0.131 0.000 1.247 120 H CB 2.154 31.998 29.762 0.136 0.000 1.568 120 H HN 0.847 nan 8.280 nan 0.000 0.536 121 E N 1.481 121.873 120.200 0.320 0.000 2.106 121 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 121 E C -0.359 176.372 176.600 0.217 0.000 0.984 121 E CA 1.031 57.602 56.400 0.285 0.000 0.806 121 E CB 0.385 30.190 29.700 0.176 0.000 0.750 121 E HN 0.418 nan 8.360 nan 0.000 0.458 122 K N -0.157 120.338 120.400 0.158 0.000 2.238 122 K HA 0.538 4.858 4.320 -0.000 0.000 0.239 122 K C -0.646 175.962 176.600 0.012 0.000 0.987 122 K CA -0.593 55.711 56.287 0.027 0.000 0.857 122 K CB 1.773 34.298 32.500 0.043 0.000 1.154 122 K HN 0.040 nan 8.250 nan 0.000 0.439 123 A N 1.490 124.280 122.820 -0.050 0.000 2.406 123 A HA 0.103 4.422 4.320 -0.000 0.000 0.243 123 A C -0.245 177.360 177.584 0.036 0.000 1.082 123 A CA -0.024 52.004 52.037 -0.014 0.000 0.786 123 A CB -0.041 18.939 19.000 -0.033 0.000 1.029 123 A HN 0.807 nan 8.150 nan 0.000 0.495 142 S N -0.548 115.283 115.700 0.218 0.000 2.568 142 S HA 0.314 4.784 4.470 -0.000 0.000 0.282 142 S C 0.504 175.182 174.600 0.131 0.000 1.338 142 S CA -0.011 58.289 58.200 0.166 0.000 1.045 142 S CB 0.145 63.402 63.200 0.095 0.000 0.873 142 S HN 0.463 nan 8.310 nan 0.000 0.516 143 R N 4.331 124.833 120.500 0.003 0.000 2.220 143 R HA 0.260 4.600 4.340 -0.000 0.000 0.340 143 R C 0.781 177.006 176.300 -0.125 0.000 1.076 143 R CA -0.231 55.745 56.100 -0.207 0.000 0.920 143 R CB 0.301 30.457 30.300 -0.240 0.000 1.062 143 R HN 0.657 nan 8.270 nan 0.000 0.469 144 L N 1.486 122.639 121.223 -0.116 0.000 2.162 144 L HA 0.165 4.505 4.340 -0.000 0.000 0.205 144 L C 0.859 177.683 176.870 -0.077 0.000 1.086 144 L CA 0.634 55.435 54.840 -0.066 0.000 0.778 144 L CB 0.026 42.055 42.059 -0.050 0.000 0.928 144 L HN 0.620 nan 8.230 nan 0.000 0.446 145 A N -1.172 121.590 122.820 -0.098 0.000 2.612 145 A HA 0.614 4.934 4.320 -0.000 0.000 0.293 145 A C -1.213 176.319 177.584 -0.086 0.000 1.075 145 A CA -0.509 51.482 52.037 -0.076 0.000 0.680 145 A CB 1.240 20.207 19.000 -0.055 0.000 1.279 145 A HN 0.236 nan 8.150 nan 0.000 0.411 146 C N -0.934 118.326 119.300 -0.068 0.000 3.321 146 C HA 1.056 5.515 4.460 -0.000 0.000 0.329 146 C C 0.060 175.025 174.990 -0.041 0.000 1.394 146 C CA -0.005 58.972 59.018 -0.068 0.000 1.291 146 C CB 1.206 28.878 27.740 -0.112 0.000 1.606 146 C HN 2.538 nan 8.230 nan 0.000 0.463 147 G N -0.114 108.666 108.800 -0.033 0.000 2.646 147 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 147 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 147 G C -1.681 173.202 174.900 -0.028 0.000 1.445 147 G CA -0.469 44.618 45.100 -0.023 0.000 0.814 147 G HN 1.312 nan 8.290 nan 0.000 0.495 148 V N 1.221 121.117 119.914 -0.029 0.000 2.583 148 V HA 0.304 4.424 4.120 -0.000 0.000 0.287 148 V C 0.555 176.618 176.094 -0.053 0.000 1.051 148 V CA -0.329 61.945 62.300 -0.044 0.000 1.010 148 V CB 1.259 33.060 31.823 -0.037 0.000 0.988 148 V HN 0.535 nan 8.190 nan 0.000 0.478 149 I N 4.314 124.825 120.570 -0.099 0.000 2.396 149 I HA 0.449 4.618 4.170 -0.000 0.000 0.289 149 I C 0.946 176.988 176.117 -0.124 0.000 1.056 149 I CA 0.572 61.788 61.300 -0.139 0.000 1.365 149 I CB 0.679 38.488 38.000 -0.319 0.000 1.407 149 I HN 0.747 nan 8.210 nan 0.000 0.509 150 G N 6.404 115.160 108.800 -0.075 0.000 2.511 150 G HA2 0.681 4.641 3.960 -0.000 0.000 0.318 150 G HA3 0.681 4.641 3.960 -0.000 0.000 0.318 150 G C -0.513 174.361 174.900 -0.043 0.000 1.210 150 G CA -0.845 44.222 45.100 -0.055 0.000 0.969 150 G HN 0.465 nan 8.290 nan 0.000 0.484 151 I N 1.065 121.615 120.570 -0.033 0.000 2.618 151 I HA 0.357 4.527 4.170 -0.000 0.000 0.284 151 I C 0.870 176.988 176.117 0.002 0.000 1.146 151 I CA 0.149 61.440 61.300 -0.016 0.000 1.425 151 I CB 1.105 39.097 38.000 -0.013 0.000 1.383 151 I HN 0.501 nan 8.210 nan 0.000 0.562 152 A N 6.075 128.906 122.820 0.018 0.000 2.384 152 A HA 0.530 4.850 4.320 -0.000 0.000 0.312 152 A C -0.442 177.162 177.584 0.034 0.000 1.113 152 A CA -0.595 51.458 52.037 0.025 0.000 0.779 152 A CB 1.460 20.480 19.000 0.032 0.000 1.307 152 A HN 0.714 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481