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 1ov8_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANAPGGSNVV NETPAQTVEV RAAPDALAFA QTSLSLPANT VVRLDFVNQN DATA SEQUENCE NLGVQHNWVL VNGGDDVAAA VNTAAQNNAD ALFVPPPDTP NALAWTAMLN DATA SEQUENCE AGESGSVTFR TPAPGTYLYI CTFPGHYLAG MKGTLTVTP 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 0.000 177.632 177.584 0.079 0.000 1.274 2 A CA 0.000 52.069 52.037 0.053 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 N N 1.764 120.507 118.700 0.072 0.000 2.434 3 N HA 0.539 5.279 4.740 -0.000 0.000 0.273 3 N C -0.355 175.240 175.510 0.142 0.000 1.210 3 N CA 1.160 54.274 53.050 0.107 0.000 0.992 3 N CB 0.110 38.651 38.487 0.091 0.000 1.355 3 N HN 0.814 nan 8.380 nan 0.000 0.495 4 A N 3.989 126.930 122.820 0.202 0.000 2.594 4 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 4 A C -2.814 174.918 177.584 0.247 0.000 1.105 4 A CA -1.255 50.890 52.037 0.180 0.000 0.694 4 A CB 1.304 20.375 19.000 0.120 0.000 1.291 4 A HN 0.502 nan 8.150 nan 0.000 0.410 5 P HA 0.517 nan 4.420 nan 0.000 0.273 5 P C 0.281 177.314 177.300 -0.445 0.000 1.250 5 P CA 0.503 63.551 63.100 -0.087 0.000 0.793 5 P CB 1.223 32.888 31.700 -0.058 0.000 1.011 6 G N -2.125 105.930 108.800 -1.242 0.000 2.428 6 G HA2 0.594 4.554 3.960 -0.000 0.000 0.305 6 G HA3 0.594 4.554 3.960 -0.000 0.000 0.305 6 G C -0.885 172.946 174.900 -1.782 0.000 1.260 6 G CA 0.084 44.339 45.100 -1.408 0.000 0.853 6 G HN 0.823 nan 8.290 nan 0.000 0.480 7 G N -1.846 106.117 108.800 -1.395 0.000 2.375 7 G HA2 0.467 4.427 3.960 -0.000 0.000 0.663 7 G HA3 0.467 4.427 3.960 -0.000 0.000 0.663 7 G C 0.879 175.653 174.900 -0.210 0.000 1.391 7 G CA 0.659 45.382 45.100 -0.629 0.000 0.949 7 G HN 2.066 nan 8.290 nan 0.000 0.646 8 S N -0.200 115.476 115.700 -0.039 0.000 2.399 8 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 8 S C 1.483 176.079 174.600 -0.007 0.000 1.022 8 S CA 1.851 60.050 58.200 -0.001 0.000 0.983 8 S CB -0.081 63.140 63.200 0.036 0.000 0.803 8 S HN 0.552 nan 8.310 nan 0.000 0.480 9 N N 0.849 119.548 118.700 -0.003 0.000 2.270 9 N HA 0.289 5.029 4.740 -0.000 0.000 0.198 9 N C -0.555 175.010 175.510 0.092 0.000 1.117 9 N CA -0.069 53.018 53.050 0.061 0.000 0.845 9 N CB 0.337 38.903 38.487 0.132 0.000 0.980 9 N HN 0.225 nan 8.380 nan 0.000 0.486 10 V N 1.629 121.549 119.914 0.010 0.000 2.599 10 V HA 0.109 4.229 4.120 -0.000 0.000 0.300 10 V C 0.358 176.455 176.094 0.006 0.000 1.034 10 V CA -0.125 62.178 62.300 0.005 0.000 1.115 10 V CB 0.511 32.266 31.823 -0.113 0.000 0.934 10 V HN 0.085 nan 8.190 nan 0.000 0.485 11 V N 2.683 122.606 119.914 0.015 0.000 3.007 11 V HA 0.648 4.768 4.120 -0.000 0.000 0.311 11 V C -0.413 175.672 176.094 -0.015 0.000 1.120 11 V CA -1.102 61.194 62.300 -0.007 0.000 0.980 11 V CB 2.557 34.372 31.823 -0.012 0.000 1.033 11 V HN 0.635 nan 8.190 nan 0.000 0.429 12 N N 2.628 121.317 118.700 -0.018 0.000 3.234 12 N HA 0.463 5.203 4.740 -0.000 0.000 0.272 12 N C -0.515 174.982 175.510 -0.023 0.000 1.254 12 N CA 0.002 53.041 53.050 -0.019 0.000 1.087 12 N CB 0.418 38.895 38.487 -0.017 0.000 1.356 12 N HN 0.873 nan 8.380 nan 0.000 0.511 13 E N -0.629 119.553 120.200 -0.031 0.000 2.416 13 E HA 0.351 4.701 4.350 -0.000 0.000 0.273 13 E C -0.614 175.960 176.600 -0.043 0.000 0.935 13 E CA -0.780 55.598 56.400 -0.036 0.000 0.784 13 E CB 1.475 31.150 29.700 -0.041 0.000 1.301 13 E HN 0.010 nan 8.360 nan 0.000 0.454 14 T N 3.202 117.731 114.554 -0.042 0.000 2.870 14 T HA 0.185 4.535 4.350 -0.000 0.000 0.300 14 T C -2.273 172.389 174.700 -0.062 0.000 0.989 14 T CA -0.986 61.086 62.100 -0.046 0.000 1.139 14 T CB 0.220 69.064 68.868 -0.039 0.000 0.920 14 T HN 0.146 nan 8.240 nan 0.000 0.537 15 P HA 0.300 nan 4.420 nan 0.000 0.275 15 P C 0.107 177.355 177.300 -0.087 0.000 1.227 15 P CA -0.372 62.670 63.100 -0.097 0.000 0.781 15 P CB 0.625 32.265 31.700 -0.100 0.000 0.906 16 A N 2.917 125.677 122.820 -0.099 0.000 2.021 16 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 16 A C 0.756 178.290 177.584 -0.084 0.000 1.163 16 A CA 1.284 53.271 52.037 -0.083 0.000 0.676 16 A CB -0.231 18.720 19.000 -0.082 0.000 0.818 16 A HN 0.648 nan 8.150 nan 0.000 0.453 17 Q N -1.284 118.452 119.800 -0.108 0.000 2.462 17 Q HA 0.496 4.836 4.340 -0.000 0.000 0.285 17 Q C -1.251 174.678 176.000 -0.118 0.000 1.035 17 Q CA -0.405 55.337 55.803 -0.101 0.000 0.799 17 Q CB 2.340 31.015 28.738 -0.106 0.000 1.452 17 Q HN 0.365 nan 8.270 nan 0.000 0.404 18 T N -2.292 112.202 114.554 -0.100 0.000 2.907 18 T HA 0.798 5.148 4.350 -0.000 0.000 0.292 18 T C -1.151 173.486 174.700 -0.106 0.000 1.043 18 T CA -0.796 61.240 62.100 -0.106 0.000 1.003 18 T CB 1.798 70.617 68.868 -0.081 0.000 1.084 18 T HN 0.391 nan 8.240 nan 0.000 0.483 19 V N 0.653 120.489 119.914 -0.130 0.000 2.932 19 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 19 V C -1.341 174.662 176.094 -0.151 0.000 1.147 19 V CA -0.705 61.515 62.300 -0.133 0.000 0.951 19 V CB 1.950 33.677 31.823 -0.159 0.000 1.031 19 V HN 1.201 nan 8.190 nan 0.000 0.426 20 E N 3.747 123.882 120.200 -0.108 0.000 2.191 20 E HA 0.752 5.102 4.350 -0.000 0.000 0.274 20 E C -1.653 174.900 176.600 -0.079 0.000 0.948 20 E CA -0.558 55.793 56.400 -0.081 0.000 0.802 20 E CB 2.105 31.785 29.700 -0.033 0.000 1.137 20 E HN 0.630 nan 8.360 nan 0.000 0.397 21 V N 4.400 124.291 119.914 -0.038 0.000 2.656 21 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 21 V C -0.421 175.864 176.094 0.319 0.000 1.051 21 V CA -0.759 61.578 62.300 0.061 0.000 0.893 21 V CB 1.940 33.661 31.823 -0.171 0.000 0.999 21 V HN 0.710 nan 8.190 nan 0.000 0.426 22 R N 1.978 122.673 120.500 0.325 0.000 2.803 22 R HA 0.826 5.166 4.340 -0.000 0.000 0.276 22 R C -0.387 176.169 176.300 0.428 0.000 0.978 22 R CA -0.611 55.659 56.100 0.282 0.000 0.939 22 R CB 2.159 32.534 30.300 0.124 0.000 1.179 22 R HN 0.837 nan 8.270 nan 0.000 0.472 23 A N 1.466 124.458 122.820 0.287 0.000 2.351 23 A HA 0.564 4.884 4.320 -0.000 0.000 0.257 23 A C 0.121 177.769 177.584 0.108 0.000 1.087 23 A CA -0.310 51.845 52.037 0.196 0.000 0.798 23 A CB 0.413 19.463 19.000 0.082 0.000 1.033 23 A HN 0.801 nan 8.150 nan 0.000 0.488 24 A N 2.750 125.603 122.820 0.054 0.000 2.483 24 A HA 0.485 4.805 4.320 -0.000 0.000 0.238 24 A C -1.119 176.492 177.584 0.044 0.000 1.070 24 A CA -0.657 51.409 52.037 0.048 0.000 0.770 24 A CB -0.140 18.874 19.000 0.023 0.000 1.008 24 A HN 0.659 nan 8.150 nan 0.000 0.497 25 P HA 0.020 nan 4.420 nan 0.000 0.227 25 P C -0.035 177.279 177.300 0.023 0.000 1.161 25 P CA 1.026 64.144 63.100 0.030 0.000 0.788 25 P CB 0.350 32.063 31.700 0.022 0.000 0.822 26 D N -0.880 119.530 120.400 0.017 0.000 2.563 26 D HA 0.417 5.057 4.640 -0.000 0.000 0.237 26 D C 0.324 176.623 176.300 -0.002 0.000 1.282 26 D CA 0.047 54.051 54.000 0.006 0.000 0.816 26 D CB 1.395 42.197 40.800 0.004 0.000 1.066 26 D HN 0.102 nan 8.370 nan 0.000 0.501 27 A N 0.152 122.971 122.820 -0.002 0.000 2.593 27 A HA 0.616 4.936 4.320 -0.000 0.000 0.290 27 A C -1.090 176.467 177.584 -0.047 0.000 1.126 27 A CA -0.613 51.408 52.037 -0.027 0.000 0.695 27 A CB 0.887 19.872 19.000 -0.025 0.000 1.290 27 A HN 0.073 nan 8.150 nan 0.000 0.414 28 L N 1.255 122.415 121.223 -0.105 0.000 2.466 28 L HA 0.544 4.884 4.340 -0.000 0.000 0.248 28 L C 0.385 177.132 176.870 -0.206 0.000 1.240 28 L CA 0.202 54.926 54.840 -0.192 0.000 1.180 28 L CB -0.546 41.308 42.059 -0.341 0.000 1.413 28 L HN 0.841 nan 8.230 nan 0.000 0.406 29 A N 0.653 123.330 122.820 -0.238 0.000 2.599 29 A HA 0.762 5.082 4.320 -0.000 0.000 0.290 29 A C -1.311 176.107 177.584 -0.277 0.000 1.101 29 A CA -0.535 51.367 52.037 -0.225 0.000 0.674 29 A CB 1.012 19.980 19.000 -0.054 0.000 1.277 29 A HN 0.139 nan 8.150 nan 0.000 0.419 30 F N 0.625 120.620 119.950 0.075 0.000 2.384 30 F HA 0.519 5.046 4.527 -0.000 0.000 0.338 30 F C 1.604 177.486 175.800 0.137 0.000 1.103 30 F CA 0.520 58.614 58.000 0.156 0.000 1.157 30 F CB 1.621 40.785 39.000 0.272 0.000 1.167 30 F HN 0.741 nan 8.300 nan 0.000 0.529 31 A N 1.809 124.825 122.820 0.326 0.000 1.972 31 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 31 A C 0.731 178.443 177.584 0.214 0.000 1.169 31 A CA 1.052 53.215 52.037 0.210 0.000 0.635 31 A CB -0.524 18.576 19.000 0.166 0.000 0.810 31 A HN 0.713 nan 8.150 nan 0.000 0.446 32 Q N -0.195 119.768 119.800 0.272 0.000 2.368 32 Q HA 0.397 4.737 4.340 -0.000 0.000 0.256 32 Q C 0.610 176.807 176.000 0.329 0.000 0.980 32 Q CA 0.494 56.435 55.803 0.230 0.000 0.887 32 Q CB 1.279 30.110 28.738 0.155 0.000 1.221 32 Q HN 0.415 nan 8.270 nan 0.000 0.458 33 T N -2.413 112.294 114.554 0.256 0.000 3.086 33 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 33 T C 0.418 175.242 174.700 0.205 0.000 1.074 33 T CA 0.070 62.307 62.100 0.229 0.000 0.988 33 T CB 0.117 69.069 68.868 0.139 0.000 0.988 33 T HN 0.425 nan 8.240 nan 0.000 0.530 34 S N 0.451 116.306 115.700 0.258 0.000 2.536 34 S HA 0.762 5.232 4.470 -0.000 0.000 0.271 34 S C -1.225 173.522 174.600 0.246 0.000 1.134 34 S CA -1.032 57.316 58.200 0.246 0.000 0.897 34 S CB 1.753 65.038 63.200 0.142 0.000 1.094 34 S HN 0.281 nan 8.310 nan 0.000 0.473 35 L N 1.338 122.724 121.223 0.272 0.000 2.350 35 L HA 0.825 5.165 4.340 -0.000 0.000 0.260 35 L C -0.349 176.605 176.870 0.140 0.000 1.015 35 L CA -0.779 54.151 54.840 0.149 0.000 0.821 35 L CB 2.425 44.526 42.059 0.068 0.000 1.370 35 L HN 0.782 nan 8.230 nan 0.000 0.416 36 S N 1.463 117.214 115.700 0.085 0.000 2.614 36 S HA 0.819 5.289 4.470 -0.000 0.000 0.288 36 S C -1.165 173.464 174.600 0.049 0.000 1.137 36 S CA -0.391 57.856 58.200 0.079 0.000 0.992 36 S CB 0.957 64.194 63.200 0.061 0.000 1.026 36 S HN 0.408 nan 8.310 nan 0.000 0.486 37 L N 4.983 126.240 121.223 0.056 0.000 2.424 37 L HA 0.624 4.964 4.340 -0.000 0.000 0.258 37 L C -2.423 174.459 176.870 0.020 0.000 0.995 37 L CA -2.297 52.554 54.840 0.019 0.000 0.821 37 L CB 2.840 44.903 42.059 0.007 0.000 1.383 37 L HN 0.429 nan 8.230 nan 0.000 0.410 38 P HA 0.170 nan 4.420 nan 0.000 0.275 38 P C -0.760 176.535 177.300 -0.009 0.000 1.228 38 P CA -0.283 62.815 63.100 -0.004 0.000 0.786 38 P CB 1.258 32.946 31.700 -0.020 0.000 0.927 39 A N 2.620 125.446 122.820 0.010 0.000 2.406 39 A HA 0.123 4.443 4.320 -0.000 0.000 0.243 39 A C 0.920 178.496 177.584 -0.014 0.000 1.082 39 A CA 0.043 52.086 52.037 0.011 0.000 0.786 39 A CB -1.079 17.944 19.000 0.038 0.000 1.029 39 A HN 0.690 nan 8.150 nan 0.000 0.495 40 N N -0.905 117.784 118.700 -0.017 0.000 2.707 40 N HA -0.146 4.594 4.740 -0.000 0.000 0.253 40 N C -0.541 174.937 175.510 -0.054 0.000 0.998 40 N CA 1.497 54.530 53.050 -0.028 0.000 0.751 40 N CB -0.894 37.587 38.487 -0.010 0.000 0.920 40 N HN 0.745 nan 8.380 nan 0.000 0.539 41 T N -0.613 113.886 114.554 -0.091 0.000 2.841 41 T HA 0.465 4.815 4.350 -0.000 0.000 0.283 41 T C -0.001 174.581 174.700 -0.197 0.000 1.000 41 T CA -0.653 61.375 62.100 -0.120 0.000 0.977 41 T CB 1.923 70.724 68.868 -0.112 0.000 0.979 41 T HN -0.038 nan 8.240 nan 0.000 0.446 42 V N 3.718 123.525 119.914 -0.178 0.000 2.470 42 V HA 0.340 4.460 4.120 -0.000 0.000 0.276 42 V C 0.007 175.928 176.094 -0.290 0.000 1.040 42 V CA -0.213 61.950 62.300 -0.229 0.000 1.008 42 V CB 0.682 32.418 31.823 -0.145 0.000 0.990 42 V HN 0.675 nan 8.190 nan 0.000 0.477 43 V N 5.813 125.440 119.914 -0.478 0.000 2.735 43 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 43 V C -0.034 175.833 176.094 -0.379 0.000 1.061 43 V CA -0.953 61.075 62.300 -0.454 0.000 0.913 43 V CB 2.230 33.697 31.823 -0.594 0.000 1.005 43 V HN 0.846 nan 8.190 nan 0.000 0.428 44 R N 3.367 123.742 120.500 -0.208 0.000 2.265 44 R HA 0.602 4.942 4.340 -0.000 0.000 0.328 44 R C -1.269 174.963 176.300 -0.114 0.000 0.969 44 R CA -0.595 55.439 56.100 -0.109 0.000 0.832 44 R CB 1.194 31.449 30.300 -0.075 0.000 1.139 44 R HN 0.717 nan 8.270 nan 0.000 0.457 45 L N 4.809 125.984 121.223 -0.081 0.000 2.264 45 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 45 L C -1.124 175.640 176.870 -0.176 0.000 1.044 45 L CA -0.333 54.367 54.840 -0.234 0.000 0.807 45 L CB 1.126 42.875 42.059 -0.518 0.000 1.192 45 L HN 0.593 nan 8.230 nan 0.000 0.425 46 D N 5.529 125.842 120.400 -0.145 0.000 2.349 46 D HA 0.199 4.839 4.640 -0.000 0.000 0.232 46 D C -0.993 175.322 176.300 0.026 0.000 1.071 46 D CA 0.054 54.029 54.000 -0.042 0.000 0.832 46 D CB 1.564 42.345 40.800 -0.032 0.000 1.086 46 D HN 0.230 nan 8.370 nan 0.000 0.504 47 F N 3.109 123.006 119.950 -0.089 0.000 2.385 47 F HA 0.298 4.825 4.527 -0.000 0.000 0.360 47 F C -0.764 175.063 175.800 0.045 0.000 1.122 47 F CA -1.171 56.818 58.000 -0.017 0.000 1.090 47 F CB 0.925 39.974 39.000 0.082 0.000 1.150 47 F HN -0.024 nan 8.300 nan 0.000 0.472 48 V N 6.302 126.094 119.914 -0.203 0.000 2.328 48 V HA 0.218 4.338 4.120 -0.000 0.000 0.278 48 V C -0.186 175.621 176.094 -0.478 0.000 1.021 48 V CA -0.794 61.349 62.300 -0.261 0.000 0.838 48 V CB 1.114 32.878 31.823 -0.098 0.000 0.999 48 V HN 0.659 nan 8.190 nan 0.000 0.447 49 N N 4.890 123.298 118.700 -0.486 0.000 2.801 49 N HA 0.180 4.920 4.740 -0.000 0.000 0.235 49 N C -0.458 174.964 175.510 -0.146 0.000 1.069 49 N CA -0.195 52.626 53.050 -0.382 0.000 0.946 49 N CB 0.509 38.804 38.487 -0.319 0.000 1.212 49 N HN 0.569 nan 8.380 nan 0.000 0.509 50 Q N 1.864 121.609 119.800 -0.092 0.000 2.348 50 Q HA 0.339 4.679 4.340 -0.000 0.000 0.265 50 Q C -0.809 175.187 176.000 -0.008 0.000 0.998 50 Q CA -0.492 55.286 55.803 -0.041 0.000 0.831 50 Q CB 1.333 30.050 28.738 -0.034 0.000 1.251 50 Q HN 0.788 nan 8.270 nan 0.000 0.456 51 N N -0.057 118.642 118.700 -0.002 0.000 2.494 51 N HA 0.273 5.013 4.740 -0.000 0.000 0.270 51 N C -0.357 175.152 175.510 -0.002 0.000 1.285 51 N CA -0.660 52.399 53.050 0.015 0.000 0.812 51 N CB 0.705 39.224 38.487 0.054 0.000 1.557 51 N HN 0.052 nan 8.380 nan 0.000 0.487 52 N N 0.196 118.897 118.700 0.001 0.000 2.383 52 N HA 0.161 4.901 4.740 -0.000 0.000 0.192 52 N C 0.280 175.782 175.510 -0.013 0.000 1.141 52 N CA 0.299 53.345 53.050 -0.006 0.000 0.851 52 N CB 0.096 38.582 38.487 -0.002 0.000 0.976 52 N HN 0.575 nan 8.380 nan 0.000 0.465 53 L N -0.932 120.280 121.223 -0.019 0.000 2.616 53 L HA 0.263 4.603 4.340 -0.000 0.000 0.229 53 L C 1.182 178.023 176.870 -0.047 0.000 1.110 53 L CA -0.008 54.813 54.840 -0.031 0.000 0.884 53 L CB 0.041 42.078 42.059 -0.037 0.000 1.115 53 L HN 0.074 nan 8.230 nan 0.000 0.481 54 G N 1.178 109.946 108.800 -0.052 0.000 2.198 54 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 54 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 54 G C 0.050 174.882 174.900 -0.115 0.000 1.025 54 G CA 0.474 45.535 45.100 -0.065 0.000 0.769 54 G HN 0.168 nan 8.290 nan 0.000 0.507 55 V N -0.272 119.541 119.914 -0.168 0.000 2.617 55 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 55 V C 0.727 176.541 176.094 -0.466 0.000 1.048 55 V CA -0.612 61.501 62.300 -0.313 0.000 0.964 55 V CB 1.627 33.272 31.823 -0.298 0.000 1.004 55 V HN 0.485 nan 8.190 nan 0.000 0.466 56 Q N 4.243 123.650 119.800 -0.656 0.000 2.306 56 Q HA 0.493 4.833 4.340 -0.000 0.000 0.241 56 Q C -1.169 174.456 176.000 -0.624 0.000 0.948 56 Q CA -0.262 55.196 55.803 -0.575 0.000 0.886 56 Q CB 0.932 29.290 28.738 -0.635 0.000 1.227 56 Q HN 0.713 nan 8.270 nan 0.000 0.457 57 H N 0.602 119.693 119.070 0.034 0.000 3.046 57 H HA 0.322 4.878 4.556 0.000 0.000 0.361 57 H C -1.001 174.637 175.328 0.517 0.000 1.235 57 H CA -0.828 55.392 56.048 0.285 0.000 1.146 57 H CB 1.642 31.667 29.762 0.437 0.000 1.859 57 H HN 0.789 nan 8.280 nan 0.000 0.548 58 N N 0.055 119.158 118.700 0.673 0.000 3.038 58 N HA 0.257 4.997 4.740 -0.000 0.000 0.307 58 N C -1.521 174.212 175.510 0.371 0.000 1.441 58 N CA -0.848 52.559 53.050 0.596 0.000 0.772 58 N CB 1.907 40.655 38.487 0.435 0.000 1.651 58 N HN 0.617 nan 8.380 nan 0.000 0.593 59 W N 0.510 121.833 121.300 0.039 0.000 2.715 59 W HA 0.679 5.339 4.660 0.000 0.000 0.331 59 W C -1.951 174.587 176.519 0.031 0.000 1.031 59 W CA -0.534 56.733 57.345 -0.130 0.000 1.237 59 W CB 1.239 30.390 29.460 -0.515 0.000 1.378 59 W HN 0.310 nan 8.180 nan 0.000 0.454 60 V N 8.050 127.646 119.914 -0.530 0.000 2.482 60 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 60 V C -0.780 174.845 176.094 -0.781 0.000 1.026 60 V CA -0.925 61.122 62.300 -0.422 0.000 0.856 60 V CB 1.283 32.997 31.823 -0.182 0.000 1.001 60 V HN 0.446 nan 8.190 nan 0.000 0.424 61 L N 7.646 128.347 121.223 -0.870 0.000 2.290 61 L HA 0.716 5.056 4.340 -0.000 0.000 0.284 61 L C -0.054 176.646 176.870 -0.283 0.000 1.078 61 L CA 0.255 54.695 54.840 -0.667 0.000 0.815 61 L CB 1.478 43.123 42.059 -0.690 0.000 1.162 61 L HN 0.604 nan 8.230 nan 0.000 0.435 62 V N 2.239 122.053 119.914 -0.167 0.000 2.769 62 V HA 0.470 4.590 4.120 -0.000 0.000 0.312 62 V C 0.289 176.433 176.094 0.084 0.000 1.058 62 V CA -0.803 61.459 62.300 -0.064 0.000 0.952 62 V CB 1.636 33.394 31.823 -0.109 0.000 1.019 62 V HN 0.884 nan 8.190 nan 0.000 0.445 63 N N 2.256 121.017 118.700 0.100 0.000 3.210 63 N HA 0.459 5.199 4.740 -0.000 0.000 0.314 63 N C 0.293 175.884 175.510 0.134 0.000 1.291 63 N CA 0.710 53.890 53.050 0.217 0.000 1.202 63 N CB -0.283 38.286 38.487 0.137 0.000 1.475 63 N HN 1.210 nan 8.380 nan 0.000 0.554 64 G N -0.818 108.037 108.800 0.092 0.000 2.398 64 G HA2 0.209 4.169 3.960 -0.000 0.000 0.251 64 G HA3 0.209 4.169 3.960 -0.000 0.000 0.251 64 G C -0.493 174.374 174.900 -0.057 0.000 1.277 64 G CA -0.305 44.770 45.100 -0.041 0.000 0.927 64 G HN 0.363 nan 8.290 nan 0.000 0.477 65 G N -1.456 107.310 108.800 -0.057 0.000 2.890 65 G HA2 0.488 4.448 3.960 -0.000 0.000 0.189 65 G HA3 0.488 4.448 3.960 -0.000 0.000 0.189 65 G C 0.428 175.314 174.900 -0.023 0.000 1.342 65 G CA 0.851 45.924 45.100 -0.044 0.000 1.026 65 G HN 0.440 nan 8.290 nan 0.000 0.579 66 D N 0.102 120.514 120.400 0.019 0.000 2.182 66 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 66 D C 1.634 177.970 176.300 0.060 0.000 0.986 66 D CA 1.087 55.140 54.000 0.089 0.000 0.847 66 D CB 0.128 40.997 40.800 0.116 0.000 0.942 66 D HN 0.220 nan 8.370 nan 0.000 0.467 67 D N 0.135 120.547 120.400 0.019 0.000 2.149 67 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 67 D C 2.342 178.633 176.300 -0.015 0.000 0.972 67 D CA 0.304 54.310 54.000 0.011 0.000 0.835 67 D CB 0.062 40.864 40.800 0.002 0.000 0.966 67 D HN 0.071 nan 8.370 nan 0.000 0.476 68 V N 1.610 121.504 119.914 -0.032 0.000 2.427 68 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 68 V C 2.575 178.609 176.094 -0.101 0.000 1.051 68 V CA 1.583 63.853 62.300 -0.050 0.000 1.048 68 V CB -0.708 31.092 31.823 -0.038 0.000 0.666 68 V HN 0.141 nan 8.190 nan 0.000 0.456 69 A N 0.198 122.929 122.820 -0.148 0.000 1.940 69 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 69 A C 2.428 179.809 177.584 -0.339 0.000 1.176 69 A CA 2.246 54.081 52.037 -0.336 0.000 0.631 69 A CB -0.746 17.943 19.000 -0.519 0.000 0.814 69 A HN 0.575 nan 8.150 nan 0.000 0.446 70 A N -0.205 122.543 122.820 -0.120 0.000 1.877 70 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 70 A C 2.535 180.091 177.584 -0.046 0.000 1.186 70 A CA 2.121 54.159 52.037 0.002 0.000 0.620 70 A CB -1.084 17.969 19.000 0.089 0.000 0.822 70 A HN 1.086 nan 8.150 nan 0.000 0.443 71 A N -0.548 122.240 122.820 -0.055 0.000 1.883 71 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 71 A C 2.245 179.778 177.584 -0.085 0.000 1.186 71 A CA 1.959 53.964 52.037 -0.054 0.000 0.624 71 A CB -1.037 17.936 19.000 -0.044 0.000 0.822 71 A HN 0.421 nan 8.150 nan 0.000 0.444 72 V N 0.667 120.507 119.914 -0.123 0.000 2.358 72 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 72 V C 2.419 178.410 176.094 -0.172 0.000 1.047 72 V CA 2.312 64.519 62.300 -0.156 0.000 1.035 72 V CB -1.105 30.608 31.823 -0.183 0.000 0.658 72 V HN 0.751 nan 8.190 nan 0.000 0.452 73 N N 0.072 118.664 118.700 -0.180 0.000 2.120 73 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 73 N C 1.791 177.253 175.510 -0.079 0.000 1.024 73 N CA 2.053 55.019 53.050 -0.140 0.000 0.852 73 N CB -0.254 38.158 38.487 -0.126 0.000 1.003 73 N HN 0.416 nan 8.380 nan 0.000 0.424 74 T N -0.403 114.116 114.554 -0.059 0.000 2.746 74 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 74 T C 1.788 176.459 174.700 -0.049 0.000 1.039 74 T CA 1.258 63.334 62.100 -0.039 0.000 1.142 74 T CB -0.543 68.309 68.868 -0.026 0.000 0.866 74 T HN 0.426 nan 8.240 nan 0.000 0.444 75 A N 1.213 123.990 122.820 -0.070 0.000 1.972 75 A HA 0.167 4.487 4.320 -0.000 0.000 0.219 75 A C 2.567 180.099 177.584 -0.086 0.000 1.169 75 A CA 1.772 53.763 52.037 -0.077 0.000 0.635 75 A CB -0.893 18.048 19.000 -0.098 0.000 0.810 75 A HN 0.506 nan 8.150 nan 0.000 0.446 76 A N -1.048 121.709 122.820 -0.104 0.000 1.897 76 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 76 A C 2.141 179.754 177.584 0.049 0.000 1.181 76 A CA 1.533 53.523 52.037 -0.079 0.000 0.620 76 A CB -0.574 18.356 19.000 -0.117 0.000 0.821 76 A HN 0.604 nan 8.150 nan 0.000 0.443 77 Q N -0.010 119.802 119.800 0.020 0.000 2.197 77 Q HA -0.189 4.151 4.340 -0.000 0.000 0.207 77 Q C 0.334 176.420 176.000 0.143 0.000 0.984 77 Q CA 1.493 57.328 55.803 0.054 0.000 0.869 77 Q CB -0.133 28.582 28.738 -0.038 0.000 0.906 77 Q HN 0.611 nan 8.270 nan 0.000 0.426 78 N N 0.882 119.612 118.700 0.051 0.000 2.327 78 N HA 0.005 4.745 4.740 -0.000 0.000 0.231 78 N C -0.508 174.985 175.510 -0.028 0.000 1.130 78 N CA 0.157 53.218 53.050 0.018 0.000 0.845 78 N CB 0.336 38.818 38.487 -0.009 0.000 1.073 78 N HN 0.111 nan 8.380 nan 0.000 0.496 79 N N 0.237 118.907 118.700 -0.050 0.000 2.610 79 N HA 0.247 4.987 4.740 -0.000 0.000 0.307 79 N C 0.734 175.982 175.510 -0.436 0.000 1.813 79 N CA -0.293 52.657 53.050 -0.166 0.000 0.901 79 N CB 0.333 38.744 38.487 -0.127 0.000 1.354 79 N HN 0.035 nan 8.380 nan 0.000 0.491 80 A N -0.162 122.304 122.820 -0.591 0.000 1.978 80 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 80 A C 1.559 178.771 177.584 -0.618 0.000 1.170 80 A CA 1.387 52.765 52.037 -1.098 0.000 0.636 80 A CB -0.127 18.530 19.000 -0.571 0.000 0.810 80 A HN 0.364 nan 8.150 nan 0.000 0.448 81 D N -0.376 119.825 120.400 -0.332 0.000 2.310 81 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 81 D C 1.326 177.529 176.300 -0.161 0.000 0.965 81 D CA 1.181 55.064 54.000 -0.196 0.000 0.879 81 D CB 0.018 40.747 40.800 -0.119 0.000 0.921 81 D HN 0.463 nan 8.370 nan 0.000 0.510 82 A N 0.080 122.783 122.820 -0.195 0.000 2.594 82 A HA 0.297 4.617 4.320 -0.000 0.000 0.287 82 A C 0.889 178.407 177.584 -0.110 0.000 1.227 82 A CA -0.321 51.654 52.037 -0.103 0.000 0.952 82 A CB -0.130 18.839 19.000 -0.052 0.000 1.161 82 A HN 0.198 nan 8.150 nan 0.000 0.524 83 L N -1.259 119.819 121.223 -0.242 0.000 3.717 83 L HA -0.279 4.061 4.340 -0.000 0.000 0.414 83 L C -0.084 176.793 176.870 0.011 0.000 1.228 83 L CA 0.437 55.184 54.840 -0.155 0.000 0.918 83 L CB -2.000 40.118 42.059 0.098 0.000 1.865 83 L HN 0.616 nan 8.230 nan 0.000 0.922 84 F N -3.327 116.594 119.950 -0.048 0.000 3.018 84 F HA -0.215 4.312 4.527 -0.000 0.000 0.287 84 F C 0.995 176.730 175.800 -0.109 0.000 0.813 84 F CA 0.873 58.804 58.000 -0.114 0.000 1.209 84 F CB -2.100 36.767 39.000 -0.223 0.000 1.321 84 F HN 0.175 nan 8.300 nan 0.000 0.477 85 V N -2.821 117.090 119.914 -0.007 0.000 3.036 85 V HA 0.676 4.796 4.120 -0.000 0.000 0.308 85 V C -1.931 173.925 176.094 -0.396 0.000 1.070 85 V CA -2.476 59.715 62.300 -0.181 0.000 1.056 85 V CB 0.779 32.545 31.823 -0.094 0.000 1.084 85 V HN -0.135 nan 8.190 nan 0.000 0.471 86 P HA 0.268 nan 4.420 nan 0.000 0.264 86 P C -2.631 174.296 177.300 -0.621 0.000 1.193 86 P CA -0.768 61.824 63.100 -0.847 0.000 0.763 86 P CB -0.323 30.531 31.700 -1.411 0.000 0.810 87 P HA 0.092 nan 4.420 nan 0.000 0.268 87 P C -2.343 174.985 177.300 0.047 0.000 1.208 87 P CA -0.920 62.131 63.100 -0.081 0.000 0.777 87 P CB -0.856 30.808 31.700 -0.061 0.000 0.875 88 P HA -0.025 nan 4.420 nan 0.000 0.266 88 P C -0.099 177.317 177.300 0.193 0.000 1.195 88 P CA 0.875 64.153 63.100 0.296 0.000 0.768 88 P CB 0.108 31.918 31.700 0.184 0.000 0.838 89 D N -1.359 119.175 120.400 0.223 0.000 2.911 89 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 89 D C -0.393 175.971 176.300 0.106 0.000 1.041 89 D CA 1.080 55.161 54.000 0.134 0.000 1.013 89 D CB -2.265 38.583 40.800 0.080 0.000 1.093 89 D HN 0.346 nan 8.370 nan 0.000 0.431 90 T N 2.674 117.292 114.554 0.106 0.000 2.866 90 T HA 0.203 4.553 4.350 -0.000 0.000 0.293 90 T C -2.178 172.551 174.700 0.048 0.000 1.005 90 T CA -0.337 61.776 62.100 0.021 0.000 1.162 90 T CB 0.821 69.631 68.868 -0.096 0.000 0.968 90 T HN -0.027 nan 8.240 nan 0.000 0.530 91 P HA 0.141 nan 4.420 nan 0.000 0.268 91 P C 0.397 177.709 177.300 0.020 0.000 1.204 91 P CA 0.034 63.149 63.100 0.025 0.000 0.768 91 P CB 0.163 31.869 31.700 0.010 0.000 0.842 92 N N -0.492 118.229 118.700 0.036 0.000 2.878 92 N HA -0.202 4.538 4.740 -0.000 0.000 0.247 92 N C -0.405 175.124 175.510 0.031 0.000 1.021 92 N CA 0.483 53.552 53.050 0.033 0.000 0.873 92 N CB -1.274 37.221 38.487 0.014 0.000 1.128 92 N HN 0.520 nan 8.380 nan 0.000 0.571 93 A N 0.601 123.460 122.820 0.066 0.000 2.366 93 A HA 0.539 4.859 4.320 -0.000 0.000 0.322 93 A C 1.050 178.734 177.584 0.166 0.000 1.397 93 A CA -0.514 51.595 52.037 0.120 0.000 0.984 93 A CB 0.308 19.411 19.000 0.172 0.000 1.149 93 A HN 0.277 nan 8.150 nan 0.000 0.540 94 L N 1.635 122.879 121.223 0.034 0.000 2.095 94 L HA 0.236 4.576 4.340 -0.000 0.000 0.204 94 L C 1.190 177.974 176.870 -0.143 0.000 1.080 94 L CA 1.310 56.120 54.840 -0.050 0.000 0.759 94 L CB -0.201 41.782 42.059 -0.126 0.000 0.914 94 L HN 0.755 nan 8.230 nan 0.000 0.439 95 A N -0.923 121.782 122.820 -0.193 0.000 2.594 95 A HA 0.542 4.862 4.320 -0.000 0.000 0.296 95 A C -2.334 175.232 177.584 -0.031 0.000 1.061 95 A CA -0.451 51.403 52.037 -0.306 0.000 0.689 95 A CB 0.693 19.239 19.000 -0.756 0.000 1.280 95 A HN 0.247 nan 8.150 nan 0.000 0.406 96 W N 0.456 121.729 121.300 -0.045 0.000 3.296 96 W HA 0.688 5.348 4.660 -0.000 0.000 0.314 96 W C -0.080 176.529 176.519 0.150 0.000 1.238 96 W CA -0.219 57.155 57.345 0.049 0.000 1.193 96 W CB 0.327 29.785 29.460 -0.004 0.000 1.383 96 W HN 1.031 nan 8.180 nan 0.000 0.545 97 T N 0.230 115.061 114.554 0.462 0.000 2.816 97 T HA 0.686 5.036 4.350 -0.000 0.000 0.282 97 T C 0.629 175.604 174.700 0.459 0.000 0.993 97 T CA -0.081 62.244 62.100 0.374 0.000 0.994 97 T CB 0.890 70.011 68.868 0.422 0.000 1.025 97 T HN 1.144 nan 8.240 nan 0.000 0.529 98 A N 1.349 124.375 122.820 0.344 0.000 2.366 98 A HA 0.503 4.823 4.320 -0.000 0.000 0.250 98 A C 0.397 178.181 177.584 0.334 0.000 1.099 98 A CA -0.610 51.620 52.037 0.322 0.000 0.794 98 A CB -0.395 18.736 19.000 0.218 0.000 1.056 98 A HN 0.916 nan 8.150 nan 0.000 0.499 99 M N 0.931 120.701 119.600 0.284 0.000 2.146 99 M HA 0.437 4.917 4.480 -0.000 0.000 0.352 99 M C -1.104 175.327 176.300 0.220 0.000 1.343 99 M CA 0.187 55.660 55.300 0.287 0.000 1.115 99 M CB -0.395 32.377 32.600 0.287 0.000 1.657 99 M HN 0.418 nan 8.290 nan 0.000 0.471 100 L N 5.352 126.705 121.223 0.218 0.000 2.307 100 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 100 L C 0.124 177.016 176.870 0.037 0.000 1.023 100 L CA -0.982 53.931 54.840 0.121 0.000 0.810 100 L CB 1.247 43.367 42.059 0.102 0.000 1.231 100 L HN 0.625 nan 8.230 nan 0.000 0.423 101 N N 1.521 120.226 118.700 0.008 0.000 2.444 101 N HA 0.227 4.967 4.740 -0.000 0.000 0.255 101 N C 0.103 175.581 175.510 -0.052 0.000 1.255 101 N CA -0.242 52.786 53.050 -0.038 0.000 0.933 101 N CB 0.995 39.471 38.487 -0.018 0.000 1.143 101 N HN 0.730 nan 8.380 nan 0.000 0.453 102 A N 0.228 123.003 122.820 -0.076 0.000 2.567 102 A HA 0.381 4.701 4.320 -0.000 0.000 0.240 102 A C 1.387 178.944 177.584 -0.046 0.000 1.053 102 A CA 0.757 52.756 52.037 -0.063 0.000 0.755 102 A CB -0.841 18.120 19.000 -0.064 0.000 0.978 102 A HN 0.988 nan 8.150 nan 0.000 0.507 103 G N 1.637 110.408 108.800 -0.048 0.000 2.175 103 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 103 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 103 G C 0.036 174.912 174.900 -0.039 0.000 0.982 103 G CA 0.527 45.604 45.100 -0.039 0.000 0.641 103 G HN 0.866 nan 8.290 nan 0.000 0.527 104 E N -0.144 120.028 120.200 -0.047 0.000 2.239 104 E HA 0.740 5.090 4.350 -0.000 0.000 0.261 104 E C -0.556 176.007 176.600 -0.062 0.000 1.016 104 E CA -0.446 55.933 56.400 -0.034 0.000 0.882 104 E CB 1.661 31.357 29.700 -0.007 0.000 1.190 104 E HN 0.140 nan 8.360 nan 0.000 0.415 105 S N -0.594 115.089 115.700 -0.030 0.000 2.540 105 S HA 0.750 5.220 4.470 -0.000 0.000 0.275 105 S C -0.833 173.786 174.600 0.032 0.000 1.123 105 S CA -0.826 57.355 58.200 -0.031 0.000 0.907 105 S CB 2.017 65.200 63.200 -0.029 0.000 1.081 105 S HN 0.633 nan 8.310 nan 0.000 0.476 106 G N 0.790 109.639 108.800 0.082 0.000 2.718 106 G HA2 0.649 4.609 3.960 -0.000 0.000 0.295 106 G HA3 0.649 4.609 3.960 -0.000 0.000 0.295 106 G C -1.366 173.617 174.900 0.138 0.000 1.421 106 G CA -0.468 44.706 45.100 0.123 0.000 0.902 106 G HN 0.610 nan 8.290 nan 0.000 0.501 107 S N -1.379 114.381 115.700 0.099 0.000 2.634 107 S HA 0.825 5.295 4.470 -0.000 0.000 0.296 107 S C -1.094 173.553 174.600 0.078 0.000 1.104 107 S CA -0.747 57.496 58.200 0.071 0.000 0.920 107 S CB 2.087 65.305 63.200 0.030 0.000 1.111 107 S HN 1.147 nan 8.310 nan 0.000 0.493 108 V N 1.657 121.618 119.914 0.077 0.000 2.733 108 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 108 V C -1.202 175.000 176.094 0.179 0.000 1.084 108 V CA -0.158 62.203 62.300 0.102 0.000 0.905 108 V CB 2.150 34.035 31.823 0.102 0.000 1.010 108 V HN 0.926 nan 8.190 nan 0.000 0.424 109 T N 8.064 122.701 114.554 0.139 0.000 2.779 109 T HA 0.789 5.139 4.350 -0.000 0.000 0.280 109 T C -0.869 173.939 174.700 0.181 0.000 0.987 109 T CA -0.088 62.071 62.100 0.099 0.000 0.966 109 T CB 0.666 69.536 68.868 0.003 0.000 0.933 109 T HN 0.783 nan 8.240 nan 0.000 0.442 110 F N 0.082 120.000 119.950 -0.053 0.000 2.686 110 F HA 0.676 5.203 4.527 0.000 0.000 0.311 110 F C -0.792 174.981 175.800 -0.044 0.000 1.128 110 F CA -1.747 56.224 58.000 -0.048 0.000 0.946 110 F CB 1.402 40.384 39.000 -0.031 0.000 1.336 110 F HN 0.375 nan 8.300 nan 0.000 0.457 111 R N 2.009 122.511 120.500 0.004 0.000 2.234 111 R HA 0.418 4.758 4.340 -0.000 0.000 0.324 111 R C -0.283 176.022 176.300 0.008 0.000 1.054 111 R CA -0.086 55.961 56.100 -0.089 0.000 0.912 111 R CB 0.775 31.062 30.300 -0.021 0.000 1.030 111 R HN 0.982 nan 8.270 nan 0.000 0.455 112 T N 3.521 117.988 114.554 -0.145 0.000 2.906 112 T HA 0.158 4.508 4.350 -0.000 0.000 0.320 112 T C -1.892 172.810 174.700 0.003 0.000 1.088 112 T CA -1.146 60.957 62.100 0.005 0.000 1.120 112 T CB 0.759 69.590 68.868 -0.061 0.000 1.000 112 T HN 0.470 nan 8.240 nan 0.000 0.550 113 P HA 0.398 nan 4.420 nan 0.000 0.307 113 P C -0.211 177.097 177.300 0.014 0.000 1.306 113 P CA -0.625 62.438 63.100 -0.062 0.000 0.742 113 P CB 0.414 31.962 31.700 -0.253 0.000 1.349 114 A N -0.309 122.573 122.820 0.103 0.000 2.346 114 A HA 0.402 4.722 4.320 -0.000 0.000 0.252 114 A C -2.068 175.641 177.584 0.209 0.000 1.089 114 A CA -1.183 50.933 52.037 0.132 0.000 0.797 114 A CB -1.846 17.228 19.000 0.123 0.000 1.047 114 A HN 0.387 nan 8.150 nan 0.000 0.494 115 P HA 0.352 nan 4.420 nan 0.000 0.264 115 P C 0.474 177.888 177.300 0.189 0.000 1.179 115 P CA 1.507 64.701 63.100 0.157 0.000 0.763 115 P CB 0.470 32.224 31.700 0.089 0.000 0.806 116 G N 0.882 109.802 108.800 0.200 0.000 2.343 116 G HA2 0.315 4.275 3.960 -0.000 0.000 0.289 116 G HA3 0.315 4.275 3.960 -0.000 0.000 0.289 116 G C -1.622 173.285 174.900 0.012 0.000 1.295 116 G CA -0.584 44.534 45.100 0.029 0.000 0.869 116 G HN 0.399 nan 8.290 nan 0.000 0.522 117 T N 0.633 115.022 114.554 -0.275 0.000 2.807 117 T HA 0.707 5.057 4.350 -0.000 0.000 0.279 117 T C -1.486 172.975 174.700 -0.397 0.000 0.993 117 T CA -0.067 61.947 62.100 -0.144 0.000 0.970 117 T CB 1.060 69.877 68.868 -0.084 0.000 0.950 117 T HN 0.447 nan 8.240 nan 0.000 0.441 118 Y N 1.210 121.535 120.300 0.042 0.000 2.477 118 Y HA 0.577 5.126 4.550 -0.000 0.000 0.347 118 Y C -0.206 175.690 175.900 -0.005 0.000 0.981 118 Y CA -1.293 56.818 58.100 0.019 0.000 1.033 118 Y CB 1.291 39.775 38.460 0.040 0.000 1.245 118 Y HN 0.422 nan 8.280 nan 0.000 0.455 119 L N 3.488 124.750 121.223 0.066 0.000 2.357 119 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 119 L C -0.968 175.830 176.870 -0.120 0.000 1.080 119 L CA -0.997 53.795 54.840 -0.080 0.000 0.803 119 L CB 0.777 42.768 42.059 -0.114 0.000 1.174 119 L HN 0.672 nan 8.230 nan 0.000 0.443 120 Y N 2.233 122.407 120.300 -0.211 0.000 2.409 120 Y HA 0.820 5.370 4.550 -0.000 0.000 0.343 120 Y C -0.442 175.274 175.900 -0.307 0.000 0.973 120 Y CA -1.365 56.428 58.100 -0.512 0.000 1.064 120 Y CB 0.975 38.912 38.460 -0.871 0.000 1.207 120 Y HN 0.447 nan 8.280 nan 0.000 0.452 121 I N 0.659 121.115 120.570 -0.189 0.000 3.264 121 I HA 0.778 4.948 4.170 -0.000 0.000 0.315 121 I C -1.398 174.852 176.117 0.223 0.000 1.154 121 I CA -1.143 60.206 61.300 0.082 0.000 0.962 121 I CB 2.287 40.191 38.000 -0.160 0.000 1.265 121 I HN 0.865 nan 8.210 nan 0.000 0.463 122 C N 2.317 121.800 119.300 0.304 0.000 2.329 122 C HA 0.604 5.064 4.460 -0.000 0.000 0.329 122 C C 1.490 176.588 174.990 0.180 0.000 1.275 122 C CA 0.455 59.637 59.018 0.272 0.000 1.726 122 C CB 0.723 28.618 27.740 0.258 0.000 2.291 122 C HN 0.946 nan 8.230 nan 0.000 0.514 123 T N 2.051 116.677 114.554 0.118 0.000 3.122 123 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 123 T C 0.243 174.942 174.700 -0.002 0.000 1.067 123 T CA -0.212 61.904 62.100 0.027 0.000 0.966 123 T CB -0.371 68.460 68.868 -0.062 0.000 1.002 123 T HN 0.627 nan 8.240 nan 0.000 0.542 124 F N 4.044 123.930 119.950 -0.108 0.000 2.607 124 F HA 0.296 4.823 4.527 0.000 0.000 0.374 124 F C -2.193 173.322 175.800 -0.476 0.000 1.104 124 F CA -2.349 55.447 58.000 -0.340 0.000 1.296 124 F CB 0.374 39.077 39.000 -0.495 0.000 1.085 124 F HN -0.008 nan 8.300 nan 0.000 0.584 125 P HA 0.078 nan 4.420 nan 0.000 0.259 125 P C 0.498 177.623 177.300 -0.292 0.000 1.163 125 P CA 1.667 64.303 63.100 -0.772 0.000 0.760 125 P CB 0.142 31.159 31.700 -1.138 0.000 0.762 126 G N 2.161 110.910 108.800 -0.086 0.000 2.234 126 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 126 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 126 G C 1.110 176.152 174.900 0.235 0.000 0.987 126 G CA 0.427 45.572 45.100 0.074 0.000 0.625 126 G HN 0.676 nan 8.290 nan 0.000 0.532 127 H N -1.689 117.439 119.070 0.097 0.000 2.363 127 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 127 H C 2.236 177.625 175.328 0.103 0.000 1.074 127 H CA 1.266 57.388 56.048 0.122 0.000 1.354 127 H CB -0.013 29.874 29.762 0.209 0.000 1.397 127 H HN 0.481 nan 8.280 nan 0.000 0.516 128 Y N 2.008 122.391 120.300 0.139 0.000 2.165 128 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 128 Y C 2.203 178.121 175.900 0.029 0.000 1.155 128 Y CA 1.120 59.255 58.100 0.058 0.000 1.164 128 Y CB -0.664 37.810 38.460 0.023 0.000 0.978 128 Y HN 0.067 nan 8.280 nan 0.000 0.513 129 L N -0.260 120.862 121.223 -0.168 0.000 2.201 129 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 129 L C 2.484 179.250 176.870 -0.172 0.000 1.105 129 L CA 1.103 55.788 54.840 -0.259 0.000 0.775 129 L CB -0.870 41.120 42.059 -0.115 0.000 0.913 129 L HN 0.357 nan 8.230 nan 0.000 0.440 130 A N -0.611 122.162 122.820 -0.077 0.000 2.238 130 A HA 0.273 4.593 4.320 -0.000 0.000 0.208 130 A C 1.643 179.179 177.584 -0.081 0.000 1.177 130 A CA 0.843 52.840 52.037 -0.067 0.000 0.804 130 A CB -0.253 18.720 19.000 -0.046 0.000 0.823 130 A HN 0.528 nan 8.150 nan 0.000 0.482 131 G N -1.716 107.023 108.800 -0.103 0.000 2.148 131 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.203 131 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.203 131 G C 0.207 175.106 174.900 -0.002 0.000 0.993 131 G CA 0.120 45.175 45.100 -0.075 0.000 0.661 131 G HN 0.530 nan 8.290 nan 0.000 0.518 132 M N 1.610 121.228 119.600 0.029 0.000 2.775 132 M HA 0.458 4.938 4.480 -0.000 0.000 0.313 132 M C 0.460 176.892 176.300 0.219 0.000 1.429 132 M CA 0.172 55.475 55.300 0.005 0.000 1.494 132 M CB -0.362 32.169 32.600 -0.115 0.000 1.274 132 M HN 0.400 nan 8.290 nan 0.000 0.491 133 K N 2.324 122.884 120.400 0.266 0.000 2.578 133 K HA 0.944 5.264 4.320 -0.000 0.000 0.287 133 K C -1.169 175.423 176.600 -0.013 0.000 1.010 133 K CA -1.172 55.237 56.287 0.204 0.000 0.889 133 K CB 1.572 34.170 32.500 0.164 0.000 1.514 133 K HN 0.447 nan 8.250 nan 0.000 0.424 134 G N -0.091 108.339 108.800 -0.616 0.000 2.649 134 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 134 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 134 G C -1.664 172.679 174.900 -0.927 0.000 1.426 134 G CA -0.637 43.981 45.100 -0.802 0.000 0.794 134 G HN 0.420 nan 8.290 nan 0.000 0.483 135 T N 0.692 115.045 114.554 -0.334 0.000 2.792 135 T HA 0.488 4.838 4.350 -0.000 0.000 0.280 135 T C -0.787 174.066 174.700 0.256 0.000 0.990 135 T CA -0.249 61.821 62.100 -0.051 0.000 0.960 135 T CB 1.366 70.235 68.868 0.002 0.000 0.939 135 T HN 0.556 nan 8.240 nan 0.000 0.439 136 L N 4.033 125.466 121.223 0.351 0.000 2.272 136 L HA 0.580 4.920 4.340 -0.000 0.000 0.289 136 L C -0.149 176.900 176.870 0.300 0.000 1.032 136 L CA 0.164 55.235 54.840 0.385 0.000 0.810 136 L CB 1.149 43.466 42.059 0.430 0.000 1.205 136 L HN 0.517 nan 8.230 nan 0.000 0.422 137 T N 5.049 119.739 114.554 0.225 0.000 2.743 137 T HA 0.457 4.807 4.350 -0.000 0.000 0.292 137 T C -0.389 174.421 174.700 0.184 0.000 0.972 137 T CA -0.303 61.909 62.100 0.186 0.000 0.967 137 T CB 0.921 69.862 68.868 0.122 0.000 0.926 137 T HN 0.377 nan 8.240 nan 0.000 0.459 138 V N 5.300 125.352 119.914 0.230 0.000 2.364 138 V HA 0.397 4.517 4.120 -0.000 0.000 0.272 138 V C 1.038 177.211 176.094 0.130 0.000 1.036 138 V CA -0.788 61.617 62.300 0.175 0.000 0.880 138 V CB 1.039 32.985 31.823 0.206 0.000 0.991 138 V HN 1.067 nan 8.190 nan 0.000 0.460 139 T N 4.477 119.081 114.554 0.084 0.000 2.849 139 T HA 0.582 4.932 4.350 -0.000 0.000 0.276 139 T C -2.405 172.325 174.700 0.050 0.000 0.971 139 T CA -1.895 60.242 62.100 0.061 0.000 0.949 139 T CB 1.489 70.383 68.868 0.044 0.000 1.093 139 T HN 0.400 nan 8.240 nan 0.000 0.545 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.118 63.100 0.030 0.000 0.800 140 P CB 0.000 31.714 31.700 0.024 0.000 0.726