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 2gbv_1_I DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAAGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 T N -1.274 113.308 114.554 0.047 0.000 3.057 2 T HA 0.334 4.684 4.350 -0.000 0.000 0.254 2 T C 0.538 175.298 174.700 0.100 0.000 1.094 2 T CA 0.951 63.092 62.100 0.069 0.000 1.088 2 T CB -0.232 68.675 68.868 0.065 0.000 0.934 2 T HN 0.611 nan 8.240 nan 0.000 0.497 3 K N 0.360 120.813 120.400 0.089 0.000 2.469 3 K HA 0.800 5.120 4.320 -0.000 0.000 0.254 3 K C -1.343 175.304 176.600 0.079 0.000 0.939 3 K CA -0.889 55.467 56.287 0.114 0.000 0.812 3 K CB 2.592 35.160 32.500 0.114 0.000 1.301 3 K HN 0.238 nan 8.250 nan 0.000 0.433 4 A N 1.029 123.915 122.820 0.110 0.000 2.593 4 A HA 0.854 5.174 4.320 -0.000 0.000 0.290 4 A C -1.757 175.922 177.584 0.160 0.000 1.126 4 A CA -0.728 51.353 52.037 0.073 0.000 0.695 4 A CB 2.014 20.980 19.000 -0.056 0.000 1.290 4 A HN 0.406 nan 8.150 nan 0.000 0.414 5 V N -0.918 119.068 119.914 0.120 0.000 3.120 5 V HA 0.857 4.977 4.120 -0.000 0.000 0.303 5 V C -1.093 175.070 176.094 0.114 0.000 1.238 5 V CA 0.249 62.618 62.300 0.114 0.000 1.008 5 V CB 2.047 33.871 31.823 0.002 0.000 1.064 5 V HN 2.303 nan 8.190 nan 0.000 0.434 6 A N 4.317 127.213 122.820 0.127 0.000 2.398 6 A HA 0.818 5.138 4.320 -0.000 0.000 0.301 6 A C -1.426 176.179 177.584 0.034 0.000 1.041 6 A CA -0.478 51.611 52.037 0.087 0.000 0.711 6 A CB 1.996 21.092 19.000 0.159 0.000 1.240 6 A HN 1.112 nan 8.150 nan 0.000 0.420 7 V N 3.844 123.764 119.914 0.011 0.000 2.333 7 V HA 0.281 4.401 4.120 -0.000 0.000 0.274 7 V C -0.094 175.998 176.094 -0.002 0.000 1.028 7 V CA -0.192 62.106 62.300 -0.003 0.000 0.851 7 V CB 0.865 32.682 31.823 -0.010 0.000 1.000 7 V HN 0.731 nan 8.190 nan 0.000 0.456 8 L N 6.546 127.770 121.223 0.001 0.000 2.313 8 L HA 0.516 4.856 4.340 -0.000 0.000 0.282 8 L C 0.154 177.015 176.870 -0.015 0.000 1.092 8 L CA -0.141 54.697 54.840 -0.003 0.000 0.831 8 L CB 0.470 42.538 42.059 0.014 0.000 1.159 8 L HN 0.488 nan 8.230 nan 0.000 0.442 9 K N 2.556 122.942 120.400 -0.022 0.000 2.435 9 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 9 K C -0.185 176.396 176.600 -0.031 0.000 0.954 9 K CA -0.601 55.671 56.287 -0.025 0.000 0.820 9 K CB 2.639 35.127 32.500 -0.021 0.000 1.292 9 K HN 0.693 nan 8.250 nan 0.000 0.436 10 G N 0.003 108.785 108.800 -0.029 0.000 2.870 10 G HA2 0.243 4.203 3.960 -0.000 0.000 0.299 10 G HA3 0.243 4.203 3.960 -0.000 0.000 0.299 10 G C -0.523 174.363 174.900 -0.023 0.000 1.324 10 G CA -0.411 44.670 45.100 -0.031 0.000 0.808 10 G HN 0.373 nan 8.290 nan 0.000 0.535 11 D N -0.409 119.978 120.400 -0.021 0.000 2.323 11 D HA 0.129 4.769 4.640 -0.000 0.000 0.209 11 D C 1.518 177.811 176.300 -0.012 0.000 0.973 11 D CA 0.984 54.975 54.000 -0.014 0.000 0.874 11 D CB 0.535 41.328 40.800 -0.011 0.000 0.930 11 D HN 0.412 nan 8.370 nan 0.000 0.521 12 G N 0.987 109.779 108.800 -0.014 0.000 2.736 12 G HA2 0.300 4.260 3.960 -0.000 0.000 0.229 12 G HA3 0.300 4.260 3.960 -0.000 0.000 0.229 12 G C -1.624 173.267 174.900 -0.016 0.000 1.380 12 G CA -0.530 44.563 45.100 -0.012 0.000 1.040 12 G HN -0.097 nan 8.290 nan 0.000 0.568 13 P HA 0.100 nan 4.420 nan 0.000 0.245 13 P C 0.293 177.576 177.300 -0.028 0.000 1.206 13 P CA 0.012 63.100 63.100 -0.019 0.000 0.781 13 P CB 0.192 31.882 31.700 -0.015 0.000 0.994 14 V N 3.026 122.918 119.914 -0.037 0.000 2.479 14 V HA 0.081 4.200 4.120 -0.000 0.000 0.281 14 V C 0.609 176.679 176.094 -0.041 0.000 1.031 14 V CA 0.482 62.751 62.300 -0.052 0.000 1.038 14 V CB -0.248 31.533 31.823 -0.071 0.000 0.981 14 V HN 0.332 nan 8.190 nan 0.000 0.478 15 Q N 4.055 123.831 119.800 -0.040 0.000 2.482 15 Q HA 0.845 5.185 4.340 -0.000 0.000 0.286 15 Q C -0.549 175.432 176.000 -0.031 0.000 1.007 15 Q CA -0.835 54.950 55.803 -0.030 0.000 0.801 15 Q CB 2.729 31.452 28.738 -0.025 0.000 1.455 15 Q HN 0.794 nan 8.270 nan 0.000 0.398 16 G N 0.487 109.273 108.800 -0.024 0.000 2.451 16 G HA2 0.520 4.479 3.960 -0.000 0.000 0.292 16 G HA3 0.520 4.479 3.960 -0.000 0.000 0.292 16 G C -1.862 173.022 174.900 -0.027 0.000 1.427 16 G CA -0.881 44.202 45.100 -0.028 0.000 0.792 16 G HN 0.552 nan 8.290 nan 0.000 0.498 17 I N 0.885 121.427 120.570 -0.047 0.000 2.466 17 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 17 I C -0.759 175.282 176.117 -0.126 0.000 1.026 17 I CA -0.828 60.431 61.300 -0.069 0.000 1.078 17 I CB 1.976 39.932 38.000 -0.073 0.000 1.249 17 I HN 0.164 nan 8.210 nan 0.000 0.429 18 I N 5.712 126.200 120.570 -0.137 0.000 2.389 18 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 18 I C -0.414 175.445 176.117 -0.429 0.000 0.999 18 I CA -0.601 60.534 61.300 -0.275 0.000 1.129 18 I CB 1.474 39.392 38.000 -0.137 0.000 1.288 18 I HN 0.551 nan 8.210 nan 0.000 0.444 19 N N 6.040 124.253 118.700 -0.812 0.000 2.487 19 N HA 0.562 5.302 4.740 -0.000 0.000 0.292 19 N C -1.197 173.715 175.510 -0.996 0.000 1.108 19 N CA -0.251 52.220 53.050 -0.965 0.000 0.956 19 N CB 2.048 39.498 38.487 -1.728 0.000 1.176 19 N HN 0.234 nan 8.380 nan 0.000 0.484 20 F N 0.239 119.979 119.950 -0.350 0.000 2.540 20 F HA 0.341 4.868 4.527 -0.000 0.000 0.317 20 F C 0.414 176.277 175.800 0.105 0.000 1.104 20 F CA -0.769 57.203 58.000 -0.045 0.000 0.913 20 F CB 2.007 40.999 39.000 -0.012 0.000 1.170 20 F HN 0.362 nan 8.300 nan 0.000 0.450 21 E N 2.358 122.831 120.200 0.455 0.000 2.275 21 E HA 0.327 4.677 4.350 -0.000 0.000 0.270 21 E C -1.675 175.077 176.600 0.254 0.000 0.882 21 E CA -0.684 55.935 56.400 0.364 0.000 0.758 21 E CB 1.819 31.790 29.700 0.450 0.000 1.195 21 E HN 0.696 nan 8.360 nan 0.000 0.419 22 Q N 4.483 124.390 119.800 0.178 0.000 2.397 22 Q HA 0.255 4.595 4.340 -0.000 0.000 0.260 22 Q C -0.090 175.966 176.000 0.093 0.000 1.002 22 Q CA -0.390 55.490 55.803 0.129 0.000 0.716 22 Q CB 1.030 29.836 28.738 0.113 0.000 1.258 22 Q HN 0.554 nan 8.270 nan 0.000 0.477 23 K N 1.311 121.758 120.400 0.078 0.000 2.217 23 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 23 K C -0.107 176.520 176.600 0.045 0.000 1.051 23 K CA 0.808 57.129 56.287 0.057 0.000 0.952 23 K CB 0.483 33.010 32.500 0.044 0.000 0.736 23 K HN 0.472 nan 8.250 nan 0.000 0.453 24 E N -0.202 120.025 120.200 0.045 0.000 2.293 24 E HA 0.063 4.413 4.350 -0.000 0.000 0.270 24 E C 0.337 176.960 176.600 0.038 0.000 0.879 24 E CA -0.167 56.254 56.400 0.036 0.000 0.756 24 E CB 1.966 31.684 29.700 0.030 0.000 1.208 24 E HN -0.016 nan 8.360 nan 0.000 0.428 25 S N 1.997 117.716 115.700 0.031 0.000 2.399 25 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 25 S C 0.945 175.563 174.600 0.029 0.000 1.022 25 S CA 1.432 59.649 58.200 0.029 0.000 0.983 25 S CB -0.228 62.983 63.200 0.019 0.000 0.803 25 S HN 0.533 nan 8.310 nan 0.000 0.480 26 N N 1.807 120.523 118.700 0.026 0.000 2.327 26 N HA 0.321 5.061 4.740 -0.000 0.000 0.231 26 N C 0.210 175.740 175.510 0.033 0.000 1.130 26 N CA 0.171 53.237 53.050 0.027 0.000 0.845 26 N CB -0.007 38.491 38.487 0.019 0.000 1.073 26 N HN 0.476 nan 8.380 nan 0.000 0.496 27 G N 0.111 108.936 108.800 0.042 0.000 2.685 27 G HA2 0.629 4.589 3.960 -0.000 0.000 0.298 27 G HA3 0.629 4.589 3.960 -0.000 0.000 0.298 27 G C -3.075 171.861 174.900 0.060 0.000 1.277 27 G CA -1.611 43.516 45.100 0.045 0.000 0.986 27 G HN 0.035 nan 8.290 nan 0.000 0.487 28 P HA 0.325 nan 4.420 nan 0.000 0.272 28 P C -0.516 176.846 177.300 0.104 0.000 1.223 28 P CA -0.410 62.736 63.100 0.077 0.000 0.784 28 P CB 1.290 33.027 31.700 0.062 0.000 0.923 29 V N 3.368 123.364 119.914 0.136 0.000 2.370 29 V HA 0.229 4.349 4.120 -0.000 0.000 0.283 29 V C 0.540 176.759 176.094 0.208 0.000 1.023 29 V CA -0.559 61.857 62.300 0.193 0.000 0.857 29 V CB 0.762 32.731 31.823 0.243 0.000 0.985 29 V HN 0.416 nan 8.190 nan 0.000 0.443 30 K N 3.582 124.120 120.400 0.229 0.000 2.276 30 K HA 0.598 4.918 4.320 -0.000 0.000 0.283 30 K C -0.931 175.900 176.600 0.384 0.000 1.044 30 K CA -0.374 56.062 56.287 0.250 0.000 0.944 30 K CB 1.663 34.257 32.500 0.157 0.000 1.012 30 K HN 0.468 nan 8.250 nan 0.000 0.472 31 V N 4.048 124.133 119.914 0.285 0.000 2.483 31 V HA 0.525 4.645 4.120 -0.000 0.000 0.297 31 V C -0.950 175.270 176.094 0.209 0.000 1.027 31 V CA -0.839 61.496 62.300 0.058 0.000 0.855 31 V CB 0.465 32.257 31.823 -0.052 0.000 0.995 31 V HN 0.968 nan 8.190 nan 0.000 0.424 32 W N 3.475 124.658 121.300 -0.194 0.000 3.066 32 W HA 0.928 5.588 4.660 -0.000 0.000 0.330 32 W C -0.138 176.307 176.519 -0.123 0.000 1.253 32 W CA -0.080 57.187 57.345 -0.130 0.000 1.187 32 W CB 1.174 30.584 29.460 -0.083 0.000 1.434 32 W HN 1.071 nan 8.180 nan 0.000 0.572 33 G N 0.380 109.160 108.800 -0.034 0.000 2.332 33 G HA2 0.429 4.389 3.960 -0.000 0.000 0.265 33 G HA3 0.429 4.389 3.960 -0.000 0.000 0.265 33 G C -1.555 173.317 174.900 -0.047 0.000 1.329 33 G CA -0.272 44.756 45.100 -0.120 0.000 0.949 33 G HN 1.248 nan 8.290 nan 0.000 0.476 34 S N -0.879 114.782 115.700 -0.065 0.000 2.548 34 S HA 0.763 5.233 4.470 -0.000 0.000 0.276 34 S C -1.037 173.526 174.600 -0.061 0.000 1.129 34 S CA -0.644 57.524 58.200 -0.052 0.000 0.931 34 S CB 0.976 64.161 63.200 -0.025 0.000 1.068 34 S HN 0.775 nan 8.310 nan 0.000 0.480 35 I N 4.704 125.230 120.570 -0.073 0.000 2.465 35 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 35 I C -0.196 175.880 176.117 -0.069 0.000 1.014 35 I CA -0.774 60.484 61.300 -0.070 0.000 1.093 35 I CB 2.074 40.020 38.000 -0.091 0.000 1.267 35 I HN 0.618 nan 8.210 nan 0.000 0.431 36 K N 3.128 123.493 120.400 -0.057 0.000 2.306 36 K HA 0.823 5.143 4.320 -0.000 0.000 0.236 36 K C 0.573 177.139 176.600 -0.057 0.000 1.013 36 K CA -0.441 55.815 56.287 -0.050 0.000 0.857 36 K CB 1.908 34.388 32.500 -0.033 0.000 1.214 36 K HN 0.736 nan 8.250 nan 0.000 0.449 37 G N 0.173 108.945 108.800 -0.046 0.000 2.159 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 37 G C -0.220 174.645 174.900 -0.059 0.000 0.977 37 G CA 0.253 45.327 45.100 -0.042 0.000 0.652 37 G HN 0.374 nan 8.290 nan 0.000 0.531 38 L N 1.483 122.651 121.223 -0.090 0.000 2.399 38 L HA 0.576 4.916 4.340 -0.000 0.000 0.266 38 L C 1.556 178.427 176.870 0.000 0.000 1.114 38 L CA -0.293 54.459 54.840 -0.148 0.000 0.804 38 L CB 1.049 42.910 42.059 -0.330 0.000 1.146 38 L HN 0.344 nan 8.230 nan 0.000 0.451 39 T N -1.674 112.952 114.554 0.120 0.000 2.898 39 T HA 0.096 4.446 4.350 -0.000 0.000 0.301 39 T C 0.027 174.871 174.700 0.240 0.000 1.049 39 T CA -0.757 61.450 62.100 0.179 0.000 1.095 39 T CB 0.915 69.896 68.868 0.188 0.000 0.976 39 T HN 0.643 nan 8.240 nan 0.000 0.539 40 E N 0.824 121.096 120.200 0.119 0.000 2.442 40 E HA 0.404 4.754 4.350 -0.000 0.000 0.262 40 E C 0.868 177.507 176.600 0.066 0.000 1.004 40 E CA 0.763 57.213 56.400 0.084 0.000 0.928 40 E CB -0.436 29.289 29.700 0.042 0.000 0.937 40 E HN 1.150 nan 8.360 nan 0.000 0.446 41 G N 2.420 111.251 108.800 0.053 0.000 2.447 41 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 41 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 41 G C -0.780 174.103 174.900 -0.027 0.000 1.261 41 G CA -0.464 44.632 45.100 -0.007 0.000 1.000 41 G HN 0.584 nan 8.290 nan 0.000 0.515 42 L N 1.465 122.622 121.223 -0.111 0.000 2.397 42 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 42 L C 0.317 177.013 176.870 -0.290 0.000 1.148 42 L CA -0.391 54.389 54.840 -0.099 0.000 0.825 42 L CB 0.745 42.768 42.059 -0.060 0.000 1.117 42 L HN 0.554 nan 8.230 nan 0.000 0.456 43 H N 1.717 120.806 119.070 0.030 0.000 2.782 43 H HA 0.199 4.755 4.556 -0.000 0.000 0.347 43 H C 0.020 175.402 175.328 0.091 0.000 1.038 43 H CA -0.666 55.425 56.048 0.071 0.000 1.255 43 H CB 1.947 31.745 29.762 0.060 0.000 1.623 43 H HN 0.764 nan 8.280 nan 0.000 0.525 44 G N 1.710 110.644 108.800 0.222 0.000 2.391 44 G HA2 0.120 4.080 3.960 -0.000 0.000 0.234 44 G HA3 0.120 4.080 3.960 -0.000 0.000 0.234 44 G C -0.884 174.048 174.900 0.053 0.000 1.284 44 G CA 0.266 45.417 45.100 0.085 0.000 0.873 44 G HN 0.387 nan 8.290 nan 0.000 0.549 45 F N 2.511 122.114 119.950 -0.580 0.000 2.745 45 F HA 0.455 4.982 4.527 -0.000 0.000 0.343 45 F C -0.505 175.039 175.800 -0.426 0.000 1.196 45 F CA -0.937 56.876 58.000 -0.312 0.000 1.021 45 F CB 1.112 40.049 39.000 -0.105 0.000 1.297 45 F HN 0.638 nan 8.300 nan 0.000 0.486 46 H N 2.644 121.678 119.070 -0.060 0.000 2.895 46 H HA 0.661 5.217 4.556 -0.000 0.000 0.373 46 H C -1.222 174.081 175.328 -0.041 0.000 1.174 46 H CA -1.359 54.623 56.048 -0.110 0.000 1.144 46 H CB 2.105 31.675 29.762 -0.319 0.000 1.793 46 H HN 0.188 nan 8.280 nan 0.000 0.551 47 V N 3.024 122.995 119.914 0.095 0.000 2.406 47 V HA 0.110 4.230 4.120 -0.000 0.000 0.272 47 V C 0.224 176.411 176.094 0.154 0.000 1.043 47 V CA -0.325 62.033 62.300 0.098 0.000 0.915 47 V CB 0.041 31.892 31.823 0.046 0.000 0.988 47 V HN 0.729 nan 8.190 nan 0.000 0.466 48 H N 2.714 121.804 119.070 0.033 0.000 2.508 48 H HA 0.240 4.796 4.556 -0.000 0.000 0.344 48 H C 0.847 176.119 175.328 -0.093 0.000 1.192 48 H CA -0.466 55.613 56.048 0.051 0.000 1.290 48 H CB 2.263 32.080 29.762 0.092 0.000 1.571 48 H HN 0.726 nan 8.280 nan 0.000 0.555 49 E N 1.605 121.756 120.200 -0.082 0.000 2.072 49 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 49 E C -0.467 175.790 176.600 -0.572 0.000 0.985 49 E CA 0.971 57.120 56.400 -0.419 0.000 0.801 49 E CB 0.288 29.548 29.700 -0.733 0.000 0.750 49 E HN 0.244 nan 8.360 nan 0.000 0.452 50 F N -0.687 119.266 119.950 0.004 0.000 2.443 50 F HA 0.418 4.945 4.527 -0.000 0.000 0.335 50 F C 0.962 176.737 175.800 -0.042 0.000 1.104 50 F CA -0.795 57.187 58.000 -0.030 0.000 1.013 50 F CB 1.822 40.821 39.000 -0.002 0.000 1.136 50 F HN -0.136 nan 8.300 nan 0.000 0.470 51 G N 1.144 110.016 108.800 0.119 0.000 3.574 51 G HA2 0.051 4.011 3.960 -0.000 0.000 0.262 51 G HA3 0.051 4.011 3.960 -0.000 0.000 0.262 51 G C -0.654 174.274 174.900 0.046 0.000 1.231 51 G CA -0.139 44.985 45.100 0.039 0.000 1.608 51 G HN 0.493 nan 8.290 nan 0.000 0.628 52 D N 0.295 120.742 120.400 0.079 0.000 2.392 52 D HA 0.104 4.744 4.640 -0.000 0.000 0.228 52 D C 0.209 176.519 176.300 0.017 0.000 1.074 52 D CA -0.479 53.540 54.000 0.031 0.000 0.838 52 D CB 0.560 41.365 40.800 0.009 0.000 1.067 52 D HN 0.167 nan 8.370 nan 0.000 0.511 53 N N 2.424 121.123 118.700 -0.002 0.000 2.273 53 N HA -0.045 4.695 4.740 -0.000 0.000 0.231 53 N C 1.124 176.626 175.510 -0.014 0.000 1.134 53 N CA 0.085 53.129 53.050 -0.010 0.000 0.856 53 N CB 0.585 39.062 38.487 -0.015 0.000 1.068 53 N HN 0.453 nan 8.380 nan 0.000 0.510 54 T N -2.385 112.160 114.554 -0.016 0.000 2.788 54 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 54 T C 1.340 176.030 174.700 -0.016 0.000 1.044 54 T CA 0.929 63.017 62.100 -0.019 0.000 1.139 54 T CB -0.046 68.806 68.868 -0.026 0.000 0.867 54 T HN 0.143 nan 8.240 nan 0.000 0.454 55 A N 0.809 123.620 122.820 -0.014 0.000 2.827 55 A HA 0.727 5.047 4.320 -0.000 0.000 0.300 55 A C 1.306 178.883 177.584 -0.012 0.000 1.237 55 A CA 0.082 52.113 52.037 -0.011 0.000 0.964 55 A CB -0.996 17.999 19.000 -0.008 0.000 1.143 55 A HN 1.124 nan 8.150 nan 0.000 0.554 56 G N -0.060 108.731 108.800 -0.016 0.000 2.564 56 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.273 56 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.273 56 G C 1.308 176.191 174.900 -0.028 0.000 1.242 56 G CA 0.406 45.492 45.100 -0.023 0.000 0.951 56 G HN 1.572 nan 8.290 nan 0.000 0.564 57 A N -1.781 121.010 122.820 -0.049 0.000 2.024 57 A HA 0.096 4.416 4.320 -0.000 0.000 0.220 57 A C 2.581 180.136 177.584 -0.048 0.000 1.164 57 A CA 3.060 55.049 52.037 -0.080 0.000 0.643 57 A CB -0.996 17.923 19.000 -0.135 0.000 0.806 57 A HN 1.472 nan 8.150 nan 0.000 0.451 58 T N 0.951 115.495 114.554 -0.016 0.000 2.759 58 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 58 T C 2.037 176.764 174.700 0.045 0.000 1.042 58 T CA 1.834 63.945 62.100 0.018 0.000 1.140 58 T CB -0.480 68.397 68.868 0.015 0.000 0.864 58 T HN 0.776 nan 8.240 nan 0.000 0.455 59 S N 1.364 117.084 115.700 0.033 0.000 2.603 59 S HA 0.292 4.762 4.470 -0.000 0.000 0.229 59 S C 2.042 176.716 174.600 0.124 0.000 0.972 59 S CA 0.380 58.608 58.200 0.047 0.000 0.935 59 S CB -0.326 62.878 63.200 0.007 0.000 0.769 59 S HN 0.509 nan 8.310 nan 0.000 0.536 60 A N 1.324 124.222 122.820 0.130 0.000 2.206 60 A HA 0.531 4.851 4.320 -0.000 0.000 0.211 60 A C 1.540 179.327 177.584 0.338 0.000 1.158 60 A CA 0.504 52.659 52.037 0.197 0.000 0.761 60 A CB -1.199 17.832 19.000 0.052 0.000 0.801 60 A HN 1.318 nan 8.150 nan 0.000 0.473 61 G N -0.547 108.466 108.800 0.354 0.000 2.645 61 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.239 61 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.239 61 G C -2.533 172.540 174.900 0.288 0.000 1.331 61 G CA -0.207 45.105 45.100 0.352 0.000 0.890 61 G HN 0.470 nan 8.290 nan 0.000 0.572 62 P HA 0.289 nan 4.420 nan 0.000 0.282 62 P C -0.032 177.145 177.300 -0.206 0.000 1.287 62 P CA -0.476 62.588 63.100 -0.059 0.000 0.792 62 P CB 0.255 31.861 31.700 -0.157 0.000 1.163 63 H N -1.067 117.680 119.070 -0.537 0.000 2.972 63 H HA -0.024 4.532 4.556 -0.000 0.000 0.343 63 H C 0.075 175.207 175.328 -0.327 0.000 1.054 63 H CA -0.576 55.151 56.048 -0.535 0.000 1.412 63 H CB -0.126 29.417 29.762 -0.365 0.000 1.385 63 H HN 0.279 nan 8.280 nan 0.000 0.600 64 F N 3.471 123.300 119.950 -0.202 0.000 2.571 64 F HA -0.009 4.518 4.527 -0.000 0.000 0.384 64 F C 0.259 175.937 175.800 -0.203 0.000 1.058 64 F CA -0.458 57.415 58.000 -0.213 0.000 1.200 64 F CB -0.041 38.867 39.000 -0.154 0.000 1.077 64 F HN 0.498 nan 8.300 nan 0.000 0.558 65 N N 7.768 126.115 118.700 -0.588 0.000 2.673 65 N HA 0.303 5.043 4.740 -0.000 0.000 0.265 65 N C -2.158 173.036 175.510 -0.528 0.000 1.709 65 N CA -1.366 51.372 53.050 -0.520 0.000 0.792 65 N CB 0.506 38.714 38.487 -0.465 0.000 1.286 65 N HN 0.250 nan 8.380 nan 0.000 0.506 66 P HA -0.033 nan 4.420 nan 0.000 0.226 66 P C 0.704 177.778 177.300 -0.376 0.000 1.153 66 P CA 0.756 63.490 63.100 -0.610 0.000 0.777 66 P CB 0.543 31.647 31.700 -0.993 0.000 0.794 67 L N -1.061 119.957 121.223 -0.341 0.000 2.667 67 L HA 0.192 4.532 4.340 -0.000 0.000 0.232 67 L C 0.391 177.200 176.870 -0.102 0.000 1.138 67 L CA -0.141 54.598 54.840 -0.168 0.000 0.921 67 L CB -0.529 41.451 42.059 -0.132 0.000 1.180 67 L HN -0.194 nan 8.230 nan 0.000 0.487 68 S N 1.001 116.633 115.700 -0.113 0.000 3.628 68 S HA -0.167 4.303 4.470 -0.000 0.000 0.373 68 S C 0.431 175.023 174.600 -0.012 0.000 0.968 68 S CA 0.684 58.848 58.200 -0.060 0.000 1.215 68 S CB -1.061 62.109 63.200 -0.049 0.000 0.912 68 S HN 0.493 nan 8.310 nan 0.000 0.495 69 R N 0.325 120.844 120.500 0.031 0.000 2.797 69 R HA 0.532 4.872 4.340 -0.000 0.000 0.251 69 R C 0.233 176.593 176.300 0.100 0.000 1.107 69 R CA -1.007 55.115 56.100 0.037 0.000 1.084 69 R CB 0.920 31.216 30.300 -0.005 0.000 1.205 69 R HN 0.159 nan 8.270 nan 0.000 0.515 70 K N 0.610 121.002 120.400 -0.013 0.000 2.107 70 K HA 0.095 4.415 4.320 -0.000 0.000 0.251 70 K C -0.175 176.189 176.600 -0.392 0.000 1.012 70 K CA -0.452 55.799 56.287 -0.060 0.000 0.920 70 K CB 0.524 32.998 32.500 -0.044 0.000 1.033 70 K HN 0.439 nan 8.250 nan 0.000 0.478 71 H N -0.579 118.143 119.070 -0.579 0.000 2.815 71 H HA 0.276 4.832 4.556 -0.000 0.000 0.350 71 H C 0.005 175.141 175.328 -0.321 0.000 1.080 71 H CA 1.077 56.699 56.048 -0.710 0.000 1.433 71 H CB 0.620 30.208 29.762 -0.290 0.000 1.432 71 H HN 0.658 nan 8.280 nan 0.000 0.592 72 G N 1.675 109.945 108.800 -0.883 0.000 2.682 72 G HA2 0.481 4.441 3.960 -0.000 0.000 0.303 72 G HA3 0.481 4.441 3.960 -0.000 0.000 0.303 72 G C -0.406 174.194 174.900 -0.501 0.000 1.341 72 G CA -0.534 44.260 45.100 -0.511 0.000 0.784 72 G HN 0.891 nan 8.290 nan 0.000 0.497 73 G N -0.709 107.960 108.800 -0.218 0.000 2.562 73 G HA2 0.527 4.487 3.960 -0.000 0.000 0.275 73 G HA3 0.527 4.487 3.960 -0.000 0.000 0.275 73 G C -0.851 174.001 174.900 -0.080 0.000 1.196 73 G CA -0.761 44.276 45.100 -0.106 0.000 0.908 73 G HN 0.355 nan 8.290 nan 0.000 0.524 74 P HA -0.069 nan 4.420 nan 0.000 0.220 74 P C 1.091 178.390 177.300 -0.002 0.000 1.148 74 P CA 1.187 64.291 63.100 0.006 0.000 0.803 74 P CB 0.276 32.004 31.700 0.048 0.000 0.782 75 K N -0.798 119.598 120.400 -0.007 0.000 2.459 75 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 75 K C 0.320 176.908 176.600 -0.020 0.000 1.030 75 K CA 0.178 56.462 56.287 -0.006 0.000 1.026 75 K CB -0.116 32.382 32.500 -0.003 0.000 0.809 75 K HN 0.205 nan 8.250 nan 0.000 0.504 76 D N 1.071 121.447 120.400 -0.039 0.000 2.302 76 D HA -0.019 4.621 4.640 -0.000 0.000 0.248 76 D C 0.906 177.178 176.300 -0.048 0.000 1.094 76 D CA 0.072 54.042 54.000 -0.050 0.000 0.897 76 D CB 1.721 42.473 40.800 -0.080 0.000 1.200 76 D HN -0.061 nan 8.370 nan 0.000 0.429 77 E N 0.942 121.118 120.200 -0.039 0.000 2.107 77 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 77 E C 0.119 176.690 176.600 -0.050 0.000 0.982 77 E CA 0.863 57.242 56.400 -0.035 0.000 0.809 77 E CB 0.132 29.817 29.700 -0.024 0.000 0.756 77 E HN 0.301 nan 8.360 nan 0.000 0.459 78 E N 0.966 121.128 120.200 -0.063 0.000 1.932 78 E HA 0.153 4.503 4.350 -0.000 0.000 0.275 78 E C -0.777 175.740 176.600 -0.139 0.000 1.159 78 E CA -0.179 56.171 56.400 -0.084 0.000 0.905 78 E CB -0.126 29.530 29.700 -0.073 0.000 1.059 78 E HN 0.223 nan 8.360 nan 0.000 0.400 79 R N 1.880 122.290 120.500 -0.149 0.000 2.716 79 R HA 0.428 4.768 4.340 -0.000 0.000 0.271 79 R C -0.884 175.323 176.300 -0.154 0.000 1.028 79 R CA -0.944 55.018 56.100 -0.230 0.000 0.883 79 R CB 0.661 30.857 30.300 -0.174 0.000 1.250 79 R HN 0.353 nan 8.270 nan 0.000 0.465 80 H N -0.067 118.950 119.070 -0.089 0.000 2.629 80 H HA 0.095 4.651 4.556 -0.000 0.000 0.357 80 H C 1.122 176.387 175.328 -0.106 0.000 1.121 80 H CA -0.613 55.378 56.048 -0.095 0.000 1.406 80 H CB 1.634 31.387 29.762 -0.014 0.000 1.456 80 H HN 0.283 nan 8.280 nan 0.000 0.579 81 V N 2.559 122.440 119.914 -0.054 0.000 2.380 81 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 81 V C 2.294 178.431 176.094 0.071 0.000 1.063 81 V CA 2.383 64.647 62.300 -0.060 0.000 1.055 81 V CB -0.718 30.956 31.823 -0.248 0.000 0.657 81 V HN 1.082 nan 8.190 nan 0.000 0.455 82 G N -0.769 108.099 108.800 0.115 0.000 2.848 82 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.208 82 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.208 82 G C 0.212 175.178 174.900 0.111 0.000 1.152 82 G CA -0.039 45.147 45.100 0.143 0.000 0.789 82 G HN 0.462 nan 8.290 nan 0.000 0.531 83 D N 0.918 121.384 120.400 0.110 0.000 2.470 83 D HA 0.178 4.818 4.640 -0.000 0.000 0.226 83 D C 1.375 177.749 176.300 0.123 0.000 1.196 83 D CA -0.023 54.047 54.000 0.117 0.000 0.979 83 D CB 0.956 41.722 40.800 -0.057 0.000 1.059 83 D HN 0.155 nan 8.370 nan 0.000 0.515 84 L N 0.836 122.163 121.223 0.173 0.000 2.592 84 L HA 0.201 4.541 4.340 -0.000 0.000 0.227 84 L C 1.607 178.592 176.870 0.192 0.000 1.127 84 L CA 0.005 54.953 54.840 0.180 0.000 0.884 84 L CB -0.303 41.887 42.059 0.219 0.000 1.065 84 L HN 0.521 nan 8.230 nan 0.000 0.457 85 G N 0.649 109.557 108.800 0.181 0.000 2.603 85 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.245 85 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.245 85 G C -0.332 174.653 174.900 0.141 0.000 1.195 85 G CA -0.434 44.757 45.100 0.151 0.000 0.953 85 G HN 0.233 nan 8.290 nan 0.000 0.566 86 N N -0.096 118.668 118.700 0.107 0.000 2.328 86 N HA 0.673 5.413 4.740 -0.000 0.000 0.299 86 N C -0.171 175.340 175.510 0.001 0.000 1.179 86 N CA 0.291 53.386 53.050 0.075 0.000 0.793 86 N CB 2.340 40.859 38.487 0.055 0.000 1.366 86 N HN 1.312 nan 8.380 nan 0.000 0.493 87 V N -1.876 118.001 119.914 -0.061 0.000 2.919 87 V HA 0.729 4.849 4.120 -0.000 0.000 0.316 87 V C -0.083 175.990 176.094 -0.035 0.000 1.077 87 V CA -0.494 61.706 62.300 -0.166 0.000 0.977 87 V CB 1.674 33.224 31.823 -0.455 0.000 1.039 87 V HN 0.548 nan 8.190 nan 0.000 0.441 88 T N 2.923 117.453 114.554 -0.040 0.000 2.786 88 T HA 0.769 5.119 4.350 -0.000 0.000 0.283 88 T C 0.010 174.719 174.700 0.015 0.000 0.992 88 T CA 0.084 62.191 62.100 0.012 0.000 0.954 88 T CB 1.245 70.110 68.868 -0.005 0.000 0.934 88 T HN 1.328 nan 8.240 nan 0.000 0.440 89 A N 3.422 126.287 122.820 0.074 0.000 2.301 89 A HA 0.644 4.964 4.320 -0.000 0.000 0.312 89 A C 0.343 177.948 177.584 0.035 0.000 1.182 89 A CA -0.877 51.186 52.037 0.044 0.000 0.826 89 A CB 0.305 19.346 19.000 0.068 0.000 1.134 89 A HN 0.870 nan 8.150 nan 0.000 0.501 90 D N 1.213 121.621 120.400 0.013 0.000 2.398 90 D HA 0.082 4.722 4.640 -0.000 0.000 0.264 90 D C 1.143 177.452 176.300 0.015 0.000 1.263 90 D CA -0.046 53.960 54.000 0.010 0.000 1.037 90 D CB 0.351 41.152 40.800 0.001 0.000 1.101 90 D HN 0.550 nan 8.370 nan 0.000 0.551 91 K N -1.056 119.351 120.400 0.011 0.000 2.280 91 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 91 K C 0.189 176.795 176.600 0.010 0.000 1.047 91 K CA 1.179 57.473 56.287 0.012 0.000 0.942 91 K CB -0.221 32.284 32.500 0.008 0.000 0.739 91 K HN 0.222 nan 8.250 nan 0.000 0.457 92 D N 0.596 121.000 120.400 0.006 0.000 2.328 92 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 92 D C 0.821 177.121 176.300 0.000 0.000 1.066 92 D CA 0.862 54.863 54.000 0.002 0.000 0.861 92 D CB 0.633 41.433 40.800 -0.001 0.000 0.912 92 D HN 0.538 nan 8.370 nan 0.000 0.521 93 G N 0.474 109.277 108.800 0.005 0.000 2.143 93 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 93 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 93 G C 0.241 175.128 174.900 -0.022 0.000 0.991 93 G CA 0.110 45.210 45.100 -0.001 0.000 0.689 93 G HN 0.284 nan 8.290 nan 0.000 0.522 94 V N 0.671 120.573 119.914 -0.019 0.000 2.394 94 V HA 0.742 4.862 4.120 -0.000 0.000 0.282 94 V C 0.651 176.724 176.094 -0.036 0.000 1.031 94 V CA -0.156 62.126 62.300 -0.030 0.000 0.881 94 V CB 1.618 33.428 31.823 -0.022 0.000 0.982 94 V HN 1.102 nan 8.190 nan 0.000 0.451 95 A N 3.605 126.389 122.820 -0.061 0.000 2.280 95 A HA 0.470 4.790 4.320 -0.000 0.000 0.320 95 A C -0.122 177.413 177.584 -0.081 0.000 1.366 95 A CA -0.555 51.434 52.037 -0.079 0.000 0.938 95 A CB -0.041 18.883 19.000 -0.127 0.000 1.157 95 A HN 0.768 nan 8.150 nan 0.000 0.536 96 D N 3.045 123.411 120.400 -0.055 0.000 2.483 96 D HA 0.196 4.836 4.640 -0.000 0.000 0.220 96 D C 0.102 176.374 176.300 -0.047 0.000 1.173 96 D CA 0.347 54.325 54.000 -0.035 0.000 0.964 96 D CB 0.920 41.712 40.800 -0.013 0.000 1.046 96 D HN 0.226 nan 8.370 nan 0.000 0.517 97 V N 1.675 121.543 119.914 -0.078 0.000 2.572 97 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 97 V C 0.771 176.859 176.094 -0.009 0.000 1.039 97 V CA 0.258 62.484 62.300 -0.124 0.000 1.055 97 V CB 1.340 33.013 31.823 -0.250 0.000 0.969 97 V HN 0.406 nan 8.190 nan 0.000 0.482 98 S N 5.992 121.684 115.700 -0.014 0.000 2.609 98 S HA 0.651 5.121 4.470 -0.000 0.000 0.250 98 S C -1.075 173.543 174.600 0.031 0.000 1.112 98 S CA -0.485 57.740 58.200 0.043 0.000 1.102 98 S CB 0.198 63.409 63.200 0.019 0.000 1.124 98 S HN 0.537 nan 8.310 nan 0.000 0.460 99 I N 2.973 123.585 120.570 0.070 0.000 2.730 99 I HA 0.517 4.687 4.170 -0.000 0.000 0.298 99 I C -0.384 175.794 176.117 0.103 0.000 1.089 99 I CA -0.604 60.745 61.300 0.081 0.000 1.041 99 I CB 2.315 40.386 38.000 0.118 0.000 1.235 99 I HN 0.537 nan 8.210 nan 0.000 0.423 100 E N 4.013 124.265 120.200 0.086 0.000 2.191 100 E HA 0.343 4.693 4.350 -0.000 0.000 0.263 100 E C -1.785 174.872 176.600 0.095 0.000 0.881 100 E CA -0.568 55.886 56.400 0.091 0.000 0.757 100 E CB 1.799 31.534 29.700 0.059 0.000 1.147 100 E HN 0.541 nan 8.360 nan 0.000 0.414 101 D N 1.736 122.207 120.400 0.119 0.000 2.391 101 D HA 0.144 4.784 4.640 -0.000 0.000 0.245 101 D C 0.350 176.710 176.300 0.100 0.000 1.069 101 D CA -0.397 53.670 54.000 0.112 0.000 0.831 101 D CB 1.380 42.266 40.800 0.144 0.000 1.204 101 D HN 0.312 nan 8.370 nan 0.000 0.503 102 S N 1.584 117.329 115.700 0.076 0.000 2.575 102 S HA 0.058 4.528 4.470 -0.000 0.000 0.215 102 S C 1.149 175.789 174.600 0.065 0.000 0.966 102 S CA -0.141 58.098 58.200 0.065 0.000 0.911 102 S CB 0.356 63.584 63.200 0.047 0.000 0.780 102 S HN 0.323 nan 8.310 nan 0.000 0.514 103 V N 1.930 121.887 119.914 0.073 0.000 2.788 103 V HA 0.314 4.434 4.120 -0.000 0.000 0.241 103 V C 1.190 177.339 176.094 0.093 0.000 1.083 103 V CA 0.308 62.650 62.300 0.069 0.000 1.103 103 V CB -0.271 31.583 31.823 0.051 0.000 0.800 103 V HN 0.661 nan 8.190 nan 0.000 0.476 104 I N -1.064 119.573 120.570 0.112 0.000 3.004 104 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 104 I C 0.142 176.330 176.117 0.118 0.000 1.144 104 I CA 0.554 61.932 61.300 0.130 0.000 1.353 104 I CB 0.749 38.836 38.000 0.144 0.000 1.417 104 I HN 0.092 nan 8.210 nan 0.000 0.602 105 S N 2.510 118.275 115.700 0.108 0.000 2.579 105 S HA 0.562 5.032 4.470 -0.000 0.000 0.272 105 S C 0.002 174.624 174.600 0.036 0.000 1.141 105 S CA -0.864 57.384 58.200 0.081 0.000 0.843 105 S CB 1.653 64.903 63.200 0.084 0.000 1.122 105 S HN 0.701 nan 8.310 nan 0.000 0.468 106 L N 1.873 123.110 121.223 0.024 0.000 2.640 106 L HA 0.382 4.722 4.340 -0.000 0.000 0.230 106 L C 0.037 176.903 176.870 -0.006 0.000 1.123 106 L CA 0.114 54.944 54.840 -0.016 0.000 0.900 106 L CB 0.471 42.530 42.059 0.001 0.000 1.146 106 L HN 0.389 nan 8.230 nan 0.000 0.484 107 S N -0.850 114.858 115.700 0.013 0.000 2.595 107 S HA 0.844 5.314 4.470 -0.000 0.000 0.281 107 S C -0.025 174.584 174.600 0.015 0.000 1.117 107 S CA -0.160 58.046 58.200 0.010 0.000 0.873 107 S CB 2.448 65.654 63.200 0.011 0.000 1.108 107 S HN 0.360 nan 8.310 nan 0.000 0.477 108 G N 1.328 110.131 108.800 0.005 0.000 2.655 108 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.680 108 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.680 108 G C -0.438 174.467 174.900 0.009 0.000 1.302 108 G CA -0.224 44.869 45.100 -0.011 0.000 0.872 108 G HN 0.614 nan 8.290 nan 0.000 0.540 109 D N -0.327 120.056 120.400 -0.028 0.000 2.263 109 D HA -0.001 4.639 4.640 -0.000 0.000 0.208 109 D C 1.643 178.085 176.300 0.236 0.000 0.971 109 D CA 1.507 55.531 54.000 0.041 0.000 0.867 109 D CB -0.135 40.654 40.800 -0.019 0.000 0.929 109 D HN 0.632 nan 8.370 nan 0.000 0.492 110 H N -0.938 118.207 119.070 0.125 0.000 2.487 110 H HA 0.507 5.063 4.556 -0.000 0.000 0.290 110 H C 0.380 175.851 175.328 0.238 0.000 1.081 110 H CA -0.716 55.483 56.048 0.253 0.000 1.116 110 H CB 0.545 30.397 29.762 0.149 0.000 1.560 110 H HN -0.022 nan 8.280 nan 0.000 0.548 111 A N 1.638 124.569 122.820 0.186 0.000 2.520 111 A HA 0.039 4.359 4.320 -0.000 0.000 0.235 111 A C 1.462 179.003 177.584 -0.070 0.000 1.065 111 A CA -0.155 51.913 52.037 0.051 0.000 0.764 111 A CB -0.194 18.802 19.000 -0.006 0.000 1.002 111 A HN 0.669 nan 8.150 nan 0.000 0.502 112 I N 0.416 120.909 120.570 -0.129 0.000 3.578 112 I HA 0.144 4.314 4.170 -0.000 0.000 0.295 112 I C -0.160 175.772 176.117 -0.309 0.000 1.280 112 I CA -0.319 60.812 61.300 -0.282 0.000 1.347 112 I CB -0.272 37.566 38.000 -0.270 0.000 1.051 112 I HN 0.289 nan 8.210 nan 0.000 0.460 113 I N 3.799 124.231 120.570 -0.228 0.000 2.741 113 I HA 0.076 4.246 4.170 -0.000 0.000 0.288 113 I C 1.561 177.577 176.117 -0.169 0.000 1.192 113 I CA 1.186 62.374 61.300 -0.186 0.000 1.426 113 I CB -0.567 37.362 38.000 -0.118 0.000 1.367 113 I HN 0.600 nan 8.210 nan 0.000 0.563 114 G N 6.084 114.796 108.800 -0.147 0.000 2.159 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 114 G C 0.538 175.361 174.900 -0.128 0.000 0.977 114 G CA -0.123 44.911 45.100 -0.110 0.000 0.652 114 G HN 0.603 nan 8.290 nan 0.000 0.531 115 R N -0.731 119.653 120.500 -0.194 0.000 2.944 115 R HA 0.717 5.057 4.340 -0.000 0.000 0.233 115 R C -0.596 175.624 176.300 -0.134 0.000 1.346 115 R CA -0.438 55.539 56.100 -0.205 0.000 1.082 115 R CB 0.821 30.882 30.300 -0.397 0.000 1.434 115 R HN 0.115 nan 8.270 nan 0.000 0.510 116 T N 1.736 116.242 114.554 -0.079 0.000 2.779 116 T HA 0.273 4.623 4.350 -0.000 0.000 0.280 116 T C -0.740 173.946 174.700 -0.023 0.000 0.987 116 T CA -0.617 61.458 62.100 -0.041 0.000 0.966 116 T CB 1.077 69.935 68.868 -0.017 0.000 0.933 116 T HN 0.153 nan 8.240 nan 0.000 0.442 117 L N 5.279 126.476 121.223 -0.043 0.000 2.319 117 L HA 0.584 4.924 4.340 -0.000 0.000 0.280 117 L C -0.834 175.986 176.870 -0.082 0.000 1.099 117 L CA 0.026 54.829 54.840 -0.062 0.000 0.828 117 L CB 0.560 42.606 42.059 -0.021 0.000 1.150 117 L HN 0.436 nan 8.230 nan 0.000 0.442 118 V N 5.769 125.630 119.914 -0.089 0.000 2.588 118 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 118 V C -0.523 175.557 176.094 -0.023 0.000 1.042 118 V CA -0.813 61.411 62.300 -0.127 0.000 0.877 118 V CB 1.892 33.516 31.823 -0.332 0.000 0.996 118 V HN 0.545 nan 8.190 nan 0.000 0.425 119 V N 4.694 124.610 119.914 0.005 0.000 2.483 119 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 119 V C -0.406 175.695 176.094 0.013 0.000 1.035 119 V CA -0.187 62.203 62.300 0.151 0.000 0.896 119 V CB 1.383 33.313 31.823 0.178 0.000 0.986 119 V HN 0.906 nan 8.190 nan 0.000 0.447 120 H N 3.469 122.649 119.070 0.184 0.000 2.595 120 H HA 0.303 4.859 4.556 -0.000 0.000 0.346 120 H C 0.653 176.155 175.328 0.290 0.000 1.181 120 H CA -0.019 56.156 56.048 0.212 0.000 1.242 120 H CB 2.062 31.978 29.762 0.256 0.000 1.652 120 H HN 0.847 nan 8.280 nan 0.000 0.548 121 E N 1.167 121.583 120.200 0.360 0.000 2.058 121 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 121 E C -0.170 176.586 176.600 0.260 0.000 0.997 121 E CA 1.430 58.003 56.400 0.289 0.000 0.801 121 E CB 0.309 30.125 29.700 0.193 0.000 0.746 121 E HN 0.550 nan 8.360 nan 0.000 0.450 122 K N -1.679 118.825 120.400 0.172 0.000 2.283 122 K HA 0.650 4.970 4.320 -0.000 0.000 0.257 122 K C -0.983 175.617 176.600 0.000 0.000 1.066 122 K CA -0.565 55.714 56.287 -0.013 0.000 0.891 122 K CB 0.920 33.424 32.500 0.007 0.000 1.438 122 K HN -0.021 nan 8.250 nan 0.000 0.464 123 A N 1.079 123.869 122.820 -0.049 0.000 2.498 123 A HA 0.040 4.360 4.320 -0.000 0.000 0.239 123 A C -0.300 177.322 177.584 0.063 0.000 1.068 123 A CA 0.168 52.205 52.037 -0.001 0.000 0.766 123 A CB -0.160 18.831 19.000 -0.016 0.000 1.003 123 A HN 0.666 nan 8.150 nan 0.000 0.497 124 D N 1.328 121.795 120.400 0.112 0.000 2.317 124 D HA 0.133 4.773 4.640 -0.000 0.000 0.252 124 D C 0.359 176.745 176.300 0.144 0.000 1.174 124 D CA -0.183 53.926 54.000 0.181 0.000 0.866 124 D CB 0.981 41.973 40.800 0.319 0.000 1.127 124 D HN 0.540 nan 8.370 nan 0.000 0.467 125 D N 3.834 124.307 120.400 0.122 0.000 2.363 125 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 125 D C 1.196 177.562 176.300 0.111 0.000 1.020 125 D CA -0.057 53.997 54.000 0.090 0.000 0.892 125 D CB -0.526 40.308 40.800 0.057 0.000 0.900 125 D HN 0.566 nan 8.370 nan 0.000 0.531 126 L N -1.413 119.922 121.223 0.186 0.000 4.040 126 L HA -0.221 4.119 4.340 -0.000 0.000 0.410 126 L C 1.298 178.204 176.870 0.060 0.000 1.187 126 L CA 0.186 55.090 54.840 0.106 0.000 0.956 126 L CB -2.172 39.912 42.059 0.042 0.000 2.022 126 L HN 0.423 nan 8.230 nan 0.000 0.897 127 G N -0.529 108.377 108.800 0.177 0.000 2.143 127 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.249 127 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.249 127 G C 0.536 175.464 174.900 0.047 0.000 0.981 127 G CA 0.595 45.764 45.100 0.115 0.000 0.665 127 G HN 0.513 nan 8.290 nan 0.000 0.528 128 K N 0.107 120.533 120.400 0.044 0.000 2.440 128 K HA 0.371 4.691 4.320 -0.000 0.000 0.206 128 K C 2.057 178.670 176.600 0.021 0.000 1.025 128 K CA 0.341 56.642 56.287 0.023 0.000 1.135 128 K CB 0.594 33.104 32.500 0.018 0.000 0.856 128 K HN 0.262 nan 8.250 nan 0.000 0.502 129 G N 0.207 109.022 108.800 0.025 0.000 2.777 129 G HA2 0.062 4.022 3.960 -0.000 0.000 0.211 129 G HA3 0.062 4.022 3.960 -0.000 0.000 0.211 129 G C 1.017 175.923 174.900 0.010 0.000 1.149 129 G CA 0.365 45.475 45.100 0.017 0.000 0.785 129 G HN 0.374 nan 8.290 nan 0.000 0.536 130 G N 0.134 108.939 108.800 0.008 0.000 2.148 130 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 130 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 130 G C 0.193 175.094 174.900 0.002 0.000 0.981 130 G CA 0.594 45.697 45.100 0.004 0.000 0.670 130 G HN 1.021 nan 8.290 nan 0.000 0.528 131 N N -0.966 117.734 118.700 0.001 0.000 2.545 131 N HA 0.503 5.243 4.740 -0.000 0.000 0.289 131 N C 0.686 176.192 175.510 -0.006 0.000 1.279 131 N CA -0.497 52.551 53.050 -0.003 0.000 0.824 131 N CB 0.806 39.290 38.487 -0.004 0.000 1.395 131 N HN 0.097 nan 8.380 nan 0.000 0.526 132 E N -0.531 119.663 120.200 -0.009 0.000 2.110 132 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 132 E C 0.814 177.400 176.600 -0.023 0.000 0.988 132 E CA 1.103 57.496 56.400 -0.013 0.000 0.804 132 E CB 0.117 29.810 29.700 -0.012 0.000 0.745 132 E HN 0.663 nan 8.360 nan 0.000 0.458 133 E N 0.199 120.382 120.200 -0.029 0.000 2.110 133 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 133 E C 1.916 178.474 176.600 -0.071 0.000 0.988 133 E CA 1.288 57.657 56.400 -0.052 0.000 0.804 133 E CB -0.370 29.305 29.700 -0.042 0.000 0.745 133 E HN 0.120 nan 8.360 nan 0.000 0.458 134 S N -1.017 114.661 115.700 -0.037 0.000 2.370 134 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 134 S C 1.777 176.385 174.600 0.012 0.000 1.033 134 S CA 1.950 60.140 58.200 -0.016 0.000 1.011 134 S CB -0.567 62.642 63.200 0.016 0.000 0.852 134 S HN 0.555 nan 8.310 nan 0.000 0.457 135 T N -1.536 113.025 114.554 0.011 0.000 3.144 135 T HA 0.331 4.681 4.350 -0.000 0.000 0.249 135 T C 1.214 175.940 174.700 0.042 0.000 1.089 135 T CA -0.113 62.012 62.100 0.040 0.000 0.989 135 T CB 0.135 69.011 68.868 0.014 0.000 0.992 135 T HN 0.349 nan 8.240 nan 0.000 0.540 136 K N 1.175 121.555 120.400 -0.033 0.000 2.266 136 K HA 0.105 4.425 4.320 -0.000 0.000 0.209 136 K C 2.164 178.586 176.600 -0.297 0.000 1.065 136 K CA 1.195 57.441 56.287 -0.069 0.000 0.946 136 K CB 0.300 32.736 32.500 -0.107 0.000 1.069 136 K HN 0.427 nan 8.250 nan 0.000 0.472 137 T N -3.406 110.873 114.554 -0.458 0.000 3.004 137 T HA 0.224 4.574 4.350 -0.000 0.000 0.266 137 T C 1.230 175.485 174.700 -0.742 0.000 0.986 137 T CA 0.491 62.177 62.100 -0.691 0.000 0.902 137 T CB 1.020 69.648 68.868 -0.400 0.000 1.118 137 T HN 0.339 nan 8.240 nan 0.000 0.522 138 G N 2.663 111.078 108.800 -0.643 0.000 2.155 138 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 138 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 138 G C 0.369 175.225 174.900 -0.074 0.000 0.983 138 G CA 0.101 45.059 45.100 -0.237 0.000 0.676 138 G HN 0.654 nan 8.290 nan 0.000 0.528 139 N N -2.155 116.485 118.700 -0.100 0.000 2.735 139 N HA -0.257 4.482 4.740 -0.000 0.000 0.248 139 N C 1.334 176.844 175.510 0.000 0.000 1.083 139 N CA 1.472 54.501 53.050 -0.035 0.000 0.703 139 N CB -1.345 37.136 38.487 -0.010 0.000 1.005 139 N HN 1.552 nan 8.380 nan 0.000 0.550 140 A N -0.285 122.527 122.820 -0.014 0.000 2.208 140 A HA 0.461 4.781 4.320 -0.000 0.000 0.209 140 A C 1.552 179.220 177.584 0.140 0.000 1.161 140 A CA 1.571 53.636 52.037 0.046 0.000 0.782 140 A CB -0.060 18.937 19.000 -0.005 0.000 0.816 140 A HN 1.191 nan 8.150 nan 0.000 0.477 141 G N -0.303 108.574 108.800 0.127 0.000 2.593 141 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.237 141 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.237 141 G C 0.383 175.469 174.900 0.311 0.000 1.312 141 G CA 0.249 45.454 45.100 0.175 0.000 0.896 141 G HN 1.705 nan 8.290 nan 0.000 0.574 142 S N -0.340 115.494 115.700 0.224 0.000 2.608 142 S HA 0.568 5.038 4.470 -0.000 0.000 0.261 142 S C 0.466 175.146 174.600 0.134 0.000 1.314 142 S CA 0.292 58.596 58.200 0.175 0.000 0.992 142 S CB 0.924 64.180 63.200 0.094 0.000 0.935 142 S HN 0.825 nan 8.310 nan 0.000 0.564 143 R N 1.155 121.642 120.500 -0.023 0.000 2.198 143 R HA 0.355 4.695 4.340 -0.000 0.000 0.339 143 R C 0.431 176.656 176.300 -0.126 0.000 1.020 143 R CA -0.305 55.653 56.100 -0.237 0.000 0.864 143 R CB 0.382 30.534 30.300 -0.245 0.000 1.105 143 R HN 0.627 nan 8.270 nan 0.000 0.463 144 L N 1.397 122.553 121.223 -0.111 0.000 2.162 144 L HA 0.210 4.550 4.340 -0.000 0.000 0.205 144 L C 0.840 177.670 176.870 -0.066 0.000 1.086 144 L CA 0.615 55.422 54.840 -0.055 0.000 0.778 144 L CB 0.071 42.110 42.059 -0.034 0.000 0.928 144 L HN 0.608 nan 8.230 nan 0.000 0.446 145 A N -0.712 122.057 122.820 -0.085 0.000 2.594 145 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 145 A C -1.526 176.010 177.584 -0.080 0.000 1.071 145 A CA 0.002 51.999 52.037 -0.066 0.000 0.685 145 A CB 1.525 20.498 19.000 -0.044 0.000 1.285 145 A HN 0.042 nan 8.150 nan 0.000 0.405 146 A N -0.138 122.642 122.820 -0.066 0.000 2.572 146 A HA 0.956 5.276 4.320 -0.000 0.000 0.295 146 A C -0.274 177.285 177.584 -0.042 0.000 1.072 146 A CA -0.078 51.915 52.037 -0.073 0.000 0.691 146 A CB 1.648 20.585 19.000 -0.106 0.000 1.291 146 A HN 2.431 nan 8.150 nan 0.000 0.404 147 G N -0.279 108.502 108.800 -0.033 0.000 2.719 147 G HA2 0.583 4.543 3.960 -0.000 0.000 0.298 147 G HA3 0.583 4.543 3.960 -0.000 0.000 0.298 147 G C -1.101 173.785 174.900 -0.024 0.000 1.411 147 G CA -0.484 44.605 45.100 -0.019 0.000 0.991 147 G HN 1.066 nan 8.290 nan 0.000 0.509 148 V N 2.286 122.183 119.914 -0.027 0.000 2.572 148 V HA 0.168 4.288 4.120 -0.000 0.000 0.291 148 V C 0.639 176.703 176.094 -0.049 0.000 1.039 148 V CA -0.076 62.200 62.300 -0.041 0.000 1.055 148 V CB 1.008 32.810 31.823 -0.034 0.000 0.969 148 V HN 0.541 nan 8.190 nan 0.000 0.482 149 I N 4.604 125.118 120.570 -0.093 0.000 2.379 149 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 149 I C 0.976 177.021 176.117 -0.120 0.000 1.063 149 I CA 0.598 61.815 61.300 -0.138 0.000 1.351 149 I CB 0.609 38.426 38.000 -0.304 0.000 1.410 149 I HN 0.747 nan 8.210 nan 0.000 0.505 150 G N 6.500 115.256 108.800 -0.074 0.000 2.454 150 G HA2 0.668 4.628 3.960 -0.000 0.000 0.329 150 G HA3 0.668 4.628 3.960 -0.000 0.000 0.329 150 G C -0.454 174.419 174.900 -0.045 0.000 1.177 150 G CA -0.819 44.248 45.100 -0.055 0.000 0.951 150 G HN 0.470 nan 8.290 nan 0.000 0.485 151 I N 1.287 121.836 120.570 -0.036 0.000 2.598 151 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 151 I C 0.951 177.067 176.117 -0.002 0.000 1.140 151 I CA 0.180 61.468 61.300 -0.020 0.000 1.420 151 I CB 0.988 38.979 38.000 -0.016 0.000 1.387 151 I HN 0.484 nan 8.210 nan 0.000 0.553 152 A N 6.373 129.200 122.820 0.013 0.000 2.311 152 A HA 0.500 4.820 4.320 -0.000 0.000 0.334 152 A C -0.307 177.295 177.584 0.030 0.000 1.139 152 A CA -0.557 51.493 52.037 0.022 0.000 0.830 152 A CB 1.308 20.327 19.000 0.030 0.000 1.234 152 A HN 0.731 nan 8.150 nan 0.000 0.483 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481