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_B 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 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.037 19.000 0.062 0.000 0.831 2 T N 1.859 116.453 114.554 0.067 0.000 2.823 2 T HA 0.629 4.979 4.350 0.000 0.000 0.279 2 T C -0.443 174.313 174.700 0.093 0.000 0.998 2 T CA -0.411 61.727 62.100 0.063 0.000 0.994 2 T CB 1.271 70.167 68.868 0.046 0.000 0.960 2 T HN 0.574 nan 8.240 nan 0.000 0.448 3 K N 1.239 121.690 120.400 0.086 0.000 2.316 3 K HA 0.836 5.156 4.320 0.000 0.000 0.251 3 K C -0.806 175.839 176.600 0.075 0.000 0.934 3 K CA -0.816 55.540 56.287 0.115 0.000 0.802 3 K CB 2.371 34.941 32.500 0.117 0.000 1.171 3 K HN 0.710 nan 8.250 nan 0.000 0.426 4 A N 1.336 124.219 122.820 0.104 0.000 2.564 4 A HA 0.855 5.175 4.320 0.000 0.000 0.288 4 A C -1.656 176.022 177.584 0.157 0.000 1.164 4 A CA -0.733 51.332 52.037 0.047 0.000 0.712 4 A CB 2.022 20.945 19.000 -0.128 0.000 1.303 4 A HN 0.422 nan 8.150 nan 0.000 0.418 5 V N -1.031 118.945 119.914 0.104 0.000 3.120 5 V HA 0.817 4.937 4.120 0.000 0.000 0.303 5 V C -1.132 175.030 176.094 0.114 0.000 1.238 5 V CA 0.239 62.619 62.300 0.132 0.000 1.008 5 V CB 2.024 33.855 31.823 0.014 0.000 1.064 5 V HN 2.212 nan 8.190 nan 0.000 0.434 6 A N 4.505 127.416 122.820 0.152 0.000 2.398 6 A HA 0.819 5.139 4.320 0.000 0.000 0.301 6 A C -1.323 176.284 177.584 0.039 0.000 1.041 6 A CA -0.491 51.601 52.037 0.091 0.000 0.711 6 A CB 1.948 21.038 19.000 0.151 0.000 1.240 6 A HN 1.122 nan 8.150 nan 0.000 0.420 7 V N 3.996 123.917 119.914 0.012 0.000 2.333 7 V HA 0.256 4.376 4.120 0.000 0.000 0.274 7 V C -0.091 176.001 176.094 -0.002 0.000 1.028 7 V CA -0.137 62.161 62.300 -0.003 0.000 0.851 7 V CB 0.726 32.543 31.823 -0.010 0.000 1.000 7 V HN 0.729 nan 8.190 nan 0.000 0.456 8 L N 6.466 127.689 121.223 0.000 0.000 2.313 8 L HA 0.479 4.819 4.340 0.000 0.000 0.282 8 L C 0.273 177.133 176.870 -0.017 0.000 1.092 8 L CA 0.111 54.949 54.840 -0.003 0.000 0.831 8 L CB 0.332 42.400 42.059 0.013 0.000 1.159 8 L HN 0.577 nan 8.230 nan 0.000 0.442 9 K N 2.051 122.437 120.400 -0.024 0.000 2.443 9 K HA 0.850 5.170 4.320 0.000 0.000 0.251 9 K C -0.236 176.344 176.600 -0.033 0.000 0.972 9 K CA -0.808 55.463 56.287 -0.026 0.000 0.833 9 K CB 2.654 35.141 32.500 -0.022 0.000 1.317 9 K HN 0.664 nan 8.250 nan 0.000 0.441 10 G N -0.254 108.528 108.800 -0.031 0.000 2.782 10 G HA2 0.153 4.113 3.960 0.000 0.000 0.304 10 G HA3 0.153 4.113 3.960 0.000 0.000 0.304 10 G C -0.693 174.192 174.900 -0.025 0.000 1.315 10 G CA -0.441 44.639 45.100 -0.033 0.000 0.791 10 G HN 0.514 nan 8.290 nan 0.000 0.519 11 D N -0.318 120.069 120.400 -0.022 0.000 2.333 11 D HA 0.125 4.765 4.640 0.000 0.000 0.208 11 D C 1.506 177.798 176.300 -0.013 0.000 0.984 11 D CA 0.933 54.923 54.000 -0.015 0.000 0.873 11 D CB 0.664 41.457 40.800 -0.012 0.000 0.935 11 D HN 0.405 nan 8.370 nan 0.000 0.521 12 G N 1.220 110.010 108.800 -0.016 0.000 2.736 12 G HA2 0.290 4.250 3.960 0.000 0.000 0.229 12 G HA3 0.290 4.250 3.960 0.000 0.000 0.229 12 G C -1.657 173.232 174.900 -0.019 0.000 1.380 12 G CA -0.522 44.570 45.100 -0.014 0.000 1.040 12 G HN -0.097 nan 8.290 nan 0.000 0.568 13 P HA 0.129 nan 4.420 nan 0.000 0.249 13 P C 0.119 177.398 177.300 -0.034 0.000 1.229 13 P CA -0.020 63.066 63.100 -0.023 0.000 0.788 13 P CB 0.243 31.932 31.700 -0.019 0.000 1.072 14 V N 2.973 122.862 119.914 -0.043 0.000 2.439 14 V HA 0.124 4.244 4.120 0.000 0.000 0.271 14 V C 0.546 176.611 176.094 -0.047 0.000 1.040 14 V CA 0.271 62.535 62.300 -0.060 0.000 1.002 14 V CB -0.150 31.627 31.823 -0.078 0.000 1.000 14 V HN 0.291 nan 8.190 nan 0.000 0.477 15 Q N 3.981 123.754 119.800 -0.046 0.000 2.462 15 Q HA 0.881 5.221 4.340 0.000 0.000 0.285 15 Q C -0.476 175.503 176.000 -0.035 0.000 1.035 15 Q CA -0.952 54.831 55.803 -0.035 0.000 0.799 15 Q CB 2.904 31.626 28.738 -0.028 0.000 1.452 15 Q HN 0.758 nan 8.270 nan 0.000 0.404 16 G N 0.541 109.325 108.800 -0.027 0.000 2.466 16 G HA2 0.512 4.472 3.960 0.000 0.000 0.291 16 G HA3 0.512 4.472 3.960 0.000 0.000 0.291 16 G C -1.845 173.040 174.900 -0.026 0.000 1.460 16 G CA -0.880 44.203 45.100 -0.030 0.000 0.791 16 G HN 0.540 nan 8.290 nan 0.000 0.505 17 I N 0.903 121.447 120.570 -0.045 0.000 2.436 17 I HA 0.454 4.624 4.170 0.000 0.000 0.289 17 I C -0.731 175.314 176.117 -0.119 0.000 1.010 17 I CA -0.866 60.396 61.300 -0.064 0.000 1.098 17 I CB 1.960 39.918 38.000 -0.070 0.000 1.266 17 I HN 0.162 nan 8.210 nan 0.000 0.434 18 I N 5.734 126.230 120.570 -0.124 0.000 2.406 18 I HA 0.367 4.537 4.170 0.000 0.000 0.290 18 I C -0.379 175.491 176.117 -0.412 0.000 0.999 18 I CA -0.625 60.518 61.300 -0.262 0.000 1.124 18 I CB 1.499 39.427 38.000 -0.121 0.000 1.289 18 I HN 0.548 nan 8.210 nan 0.000 0.441 19 N N 5.851 124.063 118.700 -0.814 0.000 2.456 19 N HA 0.589 5.329 4.740 0.000 0.000 0.296 19 N C -1.185 173.729 175.510 -0.994 0.000 1.102 19 N CA -0.258 52.220 53.050 -0.953 0.000 0.924 19 N CB 2.086 39.533 38.487 -1.734 0.000 1.186 19 N HN 0.211 nan 8.380 nan 0.000 0.492 20 F N 0.110 119.843 119.950 -0.361 0.000 2.551 20 F HA 0.407 4.934 4.527 0.000 0.000 0.316 20 F C 0.395 176.261 175.800 0.110 0.000 1.089 20 F CA -0.740 57.230 58.000 -0.050 0.000 0.915 20 F CB 2.012 41.003 39.000 -0.015 0.000 1.186 20 F HN 0.325 nan 8.300 nan 0.000 0.456 21 E N 1.926 122.402 120.200 0.460 0.000 2.321 21 E HA 0.316 4.666 4.350 0.000 0.000 0.278 21 E C -1.839 174.915 176.600 0.256 0.000 0.902 21 E CA -0.700 55.920 56.400 0.367 0.000 0.758 21 E CB 2.171 32.145 29.700 0.457 0.000 1.213 21 E HN 0.726 nan 8.360 nan 0.000 0.426 22 Q N 4.581 124.487 119.800 0.177 0.000 2.337 22 Q HA 0.213 4.553 4.340 0.000 0.000 0.260 22 Q C -0.060 175.995 176.000 0.092 0.000 0.982 22 Q CA -0.287 55.593 55.803 0.129 0.000 0.734 22 Q CB 1.354 30.163 28.738 0.119 0.000 1.272 22 Q HN 0.614 nan 8.270 nan 0.000 0.461 23 K N 2.123 122.568 120.400 0.075 0.000 2.057 23 K HA -0.030 4.290 4.320 0.000 0.000 0.206 23 K C -0.163 176.464 176.600 0.045 0.000 1.050 23 K CA 1.200 57.519 56.287 0.054 0.000 0.935 23 K CB 0.517 33.040 32.500 0.039 0.000 0.715 23 K HN 0.480 nan 8.250 nan 0.000 0.439 24 E N -0.437 119.790 120.200 0.045 0.000 2.238 24 E HA 0.044 4.394 4.350 0.000 0.000 0.267 24 E C 0.369 176.995 176.600 0.042 0.000 0.887 24 E CA -0.104 56.318 56.400 0.038 0.000 0.769 24 E CB 1.938 31.657 29.700 0.031 0.000 1.187 24 E HN 0.183 nan 8.360 nan 0.000 0.416 25 S N 1.666 117.388 115.700 0.035 0.000 2.419 25 S HA -0.174 4.296 4.470 0.000 0.000 0.233 25 S C 0.929 175.552 174.600 0.037 0.000 1.016 25 S CA 1.253 59.474 58.200 0.035 0.000 0.974 25 S CB -0.187 63.029 63.200 0.026 0.000 0.786 25 S HN 0.537 nan 8.310 nan 0.000 0.492 26 N N 1.471 120.191 118.700 0.034 0.000 2.238 26 N HA 0.278 5.018 4.740 0.000 0.000 0.222 26 N C 0.375 175.908 175.510 0.038 0.000 1.133 26 N CA 0.188 53.259 53.050 0.035 0.000 0.854 26 N CB 0.010 38.514 38.487 0.027 0.000 1.041 26 N HN 0.434 nan 8.380 nan 0.000 0.510 27 G N 0.719 109.545 108.800 0.044 0.000 2.601 27 G HA2 0.582 4.542 3.960 0.000 0.000 0.317 27 G HA3 0.582 4.542 3.960 0.000 0.000 0.317 27 G C -2.818 172.118 174.900 0.060 0.000 1.246 27 G CA -1.413 43.715 45.100 0.046 0.000 1.012 27 G HN 0.055 nan 8.290 nan 0.000 0.494 28 P HA 0.320 nan 4.420 nan 0.000 0.274 28 P C -0.653 176.709 177.300 0.104 0.000 1.246 28 P CA -0.349 62.798 63.100 0.078 0.000 0.795 28 P CB 1.498 33.238 31.700 0.066 0.000 1.006 29 V N 2.292 122.286 119.914 0.134 0.000 2.370 29 V HA 0.224 4.344 4.120 0.000 0.000 0.283 29 V C 0.669 176.882 176.094 0.199 0.000 1.023 29 V CA -0.582 61.830 62.300 0.188 0.000 0.857 29 V CB 0.732 32.697 31.823 0.238 0.000 0.985 29 V HN 0.418 nan 8.190 nan 0.000 0.443 30 K N 3.734 124.267 120.400 0.222 0.000 2.312 30 K HA 0.501 4.821 4.320 0.000 0.000 0.287 30 K C -0.828 175.991 176.600 0.365 0.000 1.062 30 K CA -0.264 56.172 56.287 0.249 0.000 0.934 30 K CB 1.346 33.953 32.500 0.179 0.000 1.027 30 K HN 0.474 nan 8.250 nan 0.000 0.478 31 V N 4.571 124.632 119.914 0.245 0.000 2.378 31 V HA 0.496 4.616 4.120 0.000 0.000 0.288 31 V C -0.823 175.373 176.094 0.171 0.000 1.016 31 V CA -0.779 61.529 62.300 0.012 0.000 0.840 31 V CB 0.119 31.890 31.823 -0.085 0.000 0.994 31 V HN 0.908 nan 8.190 nan 0.000 0.431 32 W N 3.717 124.900 121.300 -0.194 0.000 3.118 32 W HA 0.941 5.601 4.660 0.000 0.000 0.328 32 W C -0.105 176.341 176.519 -0.121 0.000 1.239 32 W CA -0.070 57.200 57.345 -0.126 0.000 1.176 32 W CB 1.356 30.769 29.460 -0.079 0.000 1.433 32 W HN 0.969 nan 8.180 nan 0.000 0.562 33 G N 0.812 109.590 108.800 -0.036 0.000 2.398 33 G HA2 0.528 4.488 3.960 0.000 0.000 0.251 33 G HA3 0.528 4.488 3.960 0.000 0.000 0.251 33 G C -1.155 173.719 174.900 -0.043 0.000 1.277 33 G CA -0.253 44.775 45.100 -0.120 0.000 0.927 33 G HN 1.622 nan 8.290 nan 0.000 0.477 34 S N -1.089 114.571 115.700 -0.065 0.000 2.541 34 S HA 0.794 5.264 4.470 0.000 0.000 0.271 34 S C -1.105 173.454 174.600 -0.068 0.000 1.133 34 S CA -0.770 57.394 58.200 -0.060 0.000 0.876 34 S CB 1.869 65.051 63.200 -0.030 0.000 1.105 34 S HN 0.995 nan 8.310 nan 0.000 0.470 35 I N 2.249 122.770 120.570 -0.082 0.000 2.498 35 I HA 0.523 4.693 4.170 0.000 0.000 0.290 35 I C -0.213 175.857 176.117 -0.078 0.000 1.032 35 I CA -0.775 60.477 61.300 -0.080 0.000 1.073 35 I CB 2.187 40.126 38.000 -0.102 0.000 1.251 35 I HN 0.827 nan 8.210 nan 0.000 0.426 36 K N 2.889 123.250 120.400 -0.065 0.000 2.346 36 K HA 0.808 5.128 4.320 0.000 0.000 0.238 36 K C 0.564 177.124 176.600 -0.066 0.000 1.039 36 K CA -0.486 55.766 56.287 -0.058 0.000 0.861 36 K CB 1.883 34.360 32.500 -0.039 0.000 1.278 36 K HN 0.745 nan 8.250 nan 0.000 0.460 37 G N 0.092 108.860 108.800 -0.055 0.000 2.159 37 G HA2 -0.225 3.735 3.960 0.000 0.000 0.256 37 G HA3 -0.225 3.735 3.960 0.000 0.000 0.256 37 G C -0.231 174.625 174.900 -0.072 0.000 0.977 37 G CA 0.273 45.343 45.100 -0.051 0.000 0.652 37 G HN 0.365 nan 8.290 nan 0.000 0.531 38 L N 1.608 122.766 121.223 -0.108 0.000 2.357 38 L HA 0.552 4.892 4.340 0.000 0.000 0.273 38 L C 1.471 178.333 176.870 -0.014 0.000 1.080 38 L CA -0.328 54.404 54.840 -0.179 0.000 0.803 38 L CB 1.142 42.974 42.059 -0.379 0.000 1.174 38 L HN 0.327 nan 8.230 nan 0.000 0.443 39 T N -1.330 113.287 114.554 0.105 0.000 2.930 39 T HA 0.062 4.412 4.350 0.000 0.000 0.306 39 T C 0.096 174.935 174.700 0.231 0.000 1.045 39 T CA -0.722 61.479 62.100 0.168 0.000 1.134 39 T CB 0.776 69.751 68.868 0.178 0.000 0.961 39 T HN 0.648 nan 8.240 nan 0.000 0.545 40 E N 1.401 121.669 120.200 0.114 0.000 2.502 40 E HA 0.343 4.693 4.350 0.000 0.000 0.261 40 E C 0.890 177.535 176.600 0.076 0.000 0.974 40 E CA 0.962 57.412 56.400 0.084 0.000 0.936 40 E CB -0.505 29.220 29.700 0.042 0.000 0.926 40 E HN 1.130 nan 8.360 nan 0.000 0.459 41 G N 2.602 111.440 108.800 0.063 0.000 2.384 41 G HA2 -0.153 3.807 3.960 0.000 0.000 0.204 41 G HA3 -0.153 3.807 3.960 0.000 0.000 0.204 41 G C -0.988 173.900 174.900 -0.019 0.000 1.237 41 G CA -0.459 44.640 45.100 -0.003 0.000 1.060 41 G HN 0.539 nan 8.290 nan 0.000 0.514 42 L N 1.298 122.440 121.223 -0.135 0.000 2.325 42 L HA 0.612 4.952 4.340 0.000 0.000 0.279 42 L C -0.091 176.583 176.870 -0.326 0.000 1.054 42 L CA -0.803 53.968 54.840 -0.114 0.000 0.804 42 L CB 1.465 43.489 42.059 -0.058 0.000 1.200 42 L HN 0.584 nan 8.230 nan 0.000 0.436 43 H N 1.331 120.417 119.070 0.027 0.000 2.759 43 H HA 0.219 4.775 4.556 0.000 0.000 0.354 43 H C -0.025 175.353 175.328 0.083 0.000 1.074 43 H CA -0.614 55.471 56.048 0.062 0.000 1.226 43 H CB 2.200 31.991 29.762 0.048 0.000 1.648 43 H HN 0.779 nan 8.280 nan 0.000 0.529 44 G N 1.516 110.439 108.800 0.206 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 -0.945 173.979 174.900 0.040 0.000 1.293 44 G CA 0.191 45.333 45.100 0.069 0.000 0.869 44 G HN 0.386 nan 8.290 nan 0.000 0.556 45 F N 2.414 122.061 119.950 -0.505 0.000 2.828 45 F HA 0.446 4.973 4.527 0.000 0.000 0.355 45 F C -0.487 175.114 175.800 -0.332 0.000 1.200 45 F CA -0.968 56.867 58.000 -0.274 0.000 1.062 45 F CB 1.016 39.972 39.000 -0.073 0.000 1.351 45 F HN 0.633 nan 8.300 nan 0.000 0.504 46 H N 2.720 121.746 119.070 -0.073 0.000 2.895 46 H HA 0.665 5.221 4.556 0.000 0.000 0.373 46 H C -1.173 174.081 175.328 -0.124 0.000 1.174 46 H CA -1.457 54.494 56.048 -0.162 0.000 1.144 46 H CB 2.120 31.632 29.762 -0.417 0.000 1.793 46 H HN 0.177 nan 8.280 nan 0.000 0.551 47 V N 3.080 123.008 119.914 0.023 0.000 2.408 47 V HA 0.084 4.204 4.120 0.000 0.000 0.267 47 V C 0.264 176.394 176.094 0.059 0.000 1.047 47 V CA -0.329 61.994 62.300 0.038 0.000 0.937 47 V CB -0.030 31.806 31.823 0.022 0.000 0.999 47 V HN 0.727 nan 8.190 nan 0.000 0.472 48 H N 2.814 121.872 119.070 -0.020 0.000 2.488 48 H HA 0.218 4.774 4.556 0.000 0.000 0.347 48 H C 0.897 176.160 175.328 -0.108 0.000 1.174 48 H CA -0.401 55.645 56.048 -0.003 0.000 1.307 48 H CB 2.129 31.911 29.762 0.034 0.000 1.517 48 H HN 0.729 nan 8.280 nan 0.000 0.554 49 E N 1.722 121.856 120.200 -0.109 0.000 2.077 49 E HA -0.115 4.235 4.350 0.000 0.000 0.193 49 E C -0.447 175.867 176.600 -0.477 0.000 0.989 49 E CA 1.069 57.235 56.400 -0.390 0.000 0.800 49 E CB 0.264 29.484 29.700 -0.800 0.000 0.746 49 E HN 0.237 nan 8.360 nan 0.000 0.452 50 F N -0.805 119.168 119.950 0.037 0.000 2.443 50 F HA 0.415 4.942 4.527 0.000 0.000 0.335 50 F C 0.977 176.760 175.800 -0.028 0.000 1.104 50 F CA -0.893 57.104 58.000 -0.005 0.000 1.013 50 F CB 1.733 40.742 39.000 0.016 0.000 1.136 50 F HN -0.161 nan 8.300 nan 0.000 0.470 51 G N 1.089 109.971 108.800 0.136 0.000 3.574 51 G HA2 0.076 4.036 3.960 0.000 0.000 0.262 51 G HA3 0.076 4.036 3.960 0.000 0.000 0.262 51 G C -0.705 174.223 174.900 0.045 0.000 1.231 51 G CA -0.101 45.025 45.100 0.044 0.000 1.608 51 G HN 0.495 nan 8.290 nan 0.000 0.628 52 D N 0.214 120.661 120.400 0.077 0.000 2.414 52 D HA 0.144 4.784 4.640 0.000 0.000 0.232 52 D C 0.048 176.360 176.300 0.020 0.000 1.070 52 D CA -0.697 53.324 54.000 0.034 0.000 0.839 52 D CB 1.161 41.972 40.800 0.019 0.000 1.079 52 D HN 0.057 nan 8.370 nan 0.000 0.521 53 N N 1.811 120.510 118.700 -0.001 0.000 2.273 53 N HA -0.009 4.731 4.740 0.000 0.000 0.231 53 N C 1.218 176.720 175.510 -0.013 0.000 1.134 53 N CA 0.174 53.218 53.050 -0.010 0.000 0.856 53 N CB 0.395 38.872 38.487 -0.016 0.000 1.068 53 N HN 0.377 nan 8.380 nan 0.000 0.510 54 T N -3.808 110.738 114.554 -0.014 0.000 2.995 54 T HA 0.056 4.406 4.350 0.000 0.000 0.269 54 T C 1.109 175.801 174.700 -0.014 0.000 1.091 54 T CA 0.802 62.892 62.100 -0.017 0.000 1.128 54 T CB 0.031 68.885 68.868 -0.023 0.000 0.891 54 T HN 0.121 nan 8.240 nan 0.000 0.492 55 A N 0.380 123.193 122.820 -0.010 0.000 2.749 55 A HA 0.751 5.071 4.320 0.000 0.000 0.299 55 A C 1.179 178.757 177.584 -0.009 0.000 1.105 55 A CA -0.008 52.025 52.037 -0.007 0.000 0.987 55 A CB -0.680 18.319 19.000 -0.003 0.000 1.180 55 A HN 1.127 nan 8.150 nan 0.000 0.528 56 G N -0.140 108.651 108.800 -0.014 0.000 2.562 56 G HA2 0.065 4.025 3.960 0.000 0.000 0.250 56 G HA3 0.065 4.025 3.960 0.000 0.000 0.250 56 G C 1.241 176.123 174.900 -0.030 0.000 1.269 56 G CA 0.247 45.334 45.100 -0.023 0.000 0.919 56 G HN 1.588 nan 8.290 nan 0.000 0.574 57 A N -1.676 121.113 122.820 -0.052 0.000 2.070 57 A HA 0.141 4.461 4.320 0.000 0.000 0.220 57 A C 2.570 180.114 177.584 -0.067 0.000 1.159 57 A CA 2.975 54.958 52.037 -0.090 0.000 0.656 57 A CB -0.993 17.922 19.000 -0.143 0.000 0.800 57 A HN 1.550 nan 8.150 nan 0.000 0.453 58 T N 1.019 115.558 114.554 -0.025 0.000 2.737 58 T HA -0.170 4.180 4.350 0.000 0.000 0.269 58 T C 1.994 176.723 174.700 0.047 0.000 1.040 58 T CA 1.911 64.019 62.100 0.014 0.000 1.142 58 T CB -0.469 68.409 68.868 0.017 0.000 0.861 58 T HN 0.771 nan 8.240 nan 0.000 0.456 59 S N 1.133 116.857 115.700 0.040 0.000 2.603 59 S HA 0.383 4.853 4.470 0.000 0.000 0.220 59 S C 2.051 176.743 174.600 0.154 0.000 0.967 59 S CA 0.306 58.547 58.200 0.069 0.000 0.920 59 S CB -0.233 62.980 63.200 0.022 0.000 0.773 59 S HN 0.501 nan 8.310 nan 0.000 0.529 60 A N 1.425 124.326 122.820 0.135 0.000 2.168 60 A HA 0.511 4.831 4.320 0.000 0.000 0.215 60 A C 1.545 179.326 177.584 0.329 0.000 1.152 60 A CA 0.581 52.733 52.037 0.191 0.000 0.716 60 A CB -1.216 17.792 19.000 0.013 0.000 0.794 60 A HN 1.379 nan 8.150 nan 0.000 0.465 61 G N -0.853 108.168 108.800 0.369 0.000 2.693 61 G HA2 -0.143 3.817 3.960 0.000 0.000 0.226 61 G HA3 -0.143 3.817 3.960 0.000 0.000 0.226 61 G C -2.585 172.494 174.900 0.298 0.000 1.354 61 G CA -0.301 45.014 45.100 0.358 0.000 0.873 61 G HN 0.437 nan 8.290 nan 0.000 0.562 62 P HA 0.217 nan 4.420 nan 0.000 0.277 62 P C 0.035 177.294 177.300 -0.069 0.000 1.276 62 P CA -0.332 62.795 63.100 0.045 0.000 0.788 62 P CB 0.178 31.829 31.700 -0.081 0.000 1.114 63 H N -0.882 117.936 119.070 -0.420 0.000 3.001 63 H HA -0.031 4.525 4.556 0.000 0.000 0.334 63 H C 0.099 175.242 175.328 -0.308 0.000 1.034 63 H CA -0.509 55.256 56.048 -0.471 0.000 1.420 63 H CB -0.090 29.494 29.762 -0.298 0.000 1.405 63 H HN 0.290 nan 8.280 nan 0.000 0.593 64 F N 3.869 123.686 119.950 -0.222 0.000 2.557 64 F HA -0.048 4.479 4.527 0.000 0.000 0.384 64 F C 0.258 175.940 175.800 -0.196 0.000 1.057 64 F CA -0.344 57.530 58.000 -0.210 0.000 1.169 64 F CB -0.126 38.785 39.000 -0.147 0.000 1.070 64 F HN 0.474 nan 8.300 nan 0.000 0.554 65 N N 7.918 126.248 118.700 -0.616 0.000 2.687 65 N HA 0.327 5.067 4.740 0.000 0.000 0.275 65 N C -2.140 173.033 175.510 -0.562 0.000 1.789 65 N CA -1.508 51.198 53.050 -0.574 0.000 0.806 65 N CB 0.564 38.706 38.487 -0.574 0.000 1.256 65 N HN 0.244 nan 8.380 nan 0.000 0.500 66 P HA -0.032 nan 4.420 nan 0.000 0.226 66 P C 0.698 177.728 177.300 -0.450 0.000 1.153 66 P CA 0.776 63.483 63.100 -0.654 0.000 0.777 66 P CB 0.449 31.519 31.700 -1.050 0.000 0.794 67 L N -1.216 119.778 121.223 -0.382 0.000 2.628 67 L HA 0.191 4.531 4.340 0.000 0.000 0.229 67 L C 0.394 177.186 176.870 -0.131 0.000 1.137 67 L CA -0.135 54.575 54.840 -0.216 0.000 0.909 67 L CB -0.705 41.248 42.059 -0.176 0.000 1.137 67 L HN -0.184 nan 8.230 nan 0.000 0.470 68 S N 0.974 116.590 115.700 -0.141 0.000 3.628 68 S HA -0.164 4.306 4.470 0.000 0.000 0.373 68 S C 0.454 175.033 174.600 -0.035 0.000 0.968 68 S CA 0.718 58.867 58.200 -0.086 0.000 1.215 68 S CB -0.991 62.170 63.200 -0.065 0.000 0.912 68 S HN 0.535 nan 8.310 nan 0.000 0.495 69 R N 0.232 120.738 120.500 0.010 0.000 3.006 69 R HA 0.582 4.922 4.340 0.000 0.000 0.235 69 R C -0.160 176.218 176.300 0.129 0.000 1.362 69 R CA -1.154 54.970 56.100 0.040 0.000 1.067 69 R CB 0.630 30.932 30.300 0.004 0.000 1.396 69 R HN 0.006 nan 8.270 nan 0.000 0.504 70 K N 0.920 121.321 120.400 0.003 0.000 2.095 70 K HA 0.200 4.520 4.320 0.000 0.000 0.252 70 K C -0.304 176.028 176.600 -0.447 0.000 0.977 70 K CA -0.683 55.560 56.287 -0.075 0.000 0.900 70 K CB 1.078 33.544 32.500 -0.057 0.000 1.060 70 K HN 0.521 nan 8.250 nan 0.000 0.449 71 H N -0.747 117.920 119.070 -0.672 0.000 2.771 71 H HA 0.361 4.917 4.556 0.000 0.000 0.364 71 H C 0.213 175.335 175.328 -0.343 0.000 1.133 71 H CA 1.275 56.868 56.048 -0.757 0.000 1.423 71 H CB 0.628 30.126 29.762 -0.441 0.000 1.425 71 H HN 0.728 nan 8.280 nan 0.000 0.606 72 G N 1.212 109.391 108.800 -1.034 0.000 2.650 72 G HA2 0.470 4.430 3.960 0.000 0.000 0.310 72 G HA3 0.470 4.430 3.960 0.000 0.000 0.310 72 G C -0.540 174.032 174.900 -0.548 0.000 1.270 72 G CA -0.484 44.249 45.100 -0.610 0.000 0.810 72 G HN 0.903 nan 8.290 nan 0.000 0.493 73 G N -0.676 107.985 108.800 -0.232 0.000 2.488 73 G HA2 0.605 4.565 3.960 0.000 0.000 0.318 73 G HA3 0.605 4.565 3.960 0.000 0.000 0.318 73 G C -1.092 173.774 174.900 -0.058 0.000 1.188 73 G CA -0.812 44.230 45.100 -0.097 0.000 0.944 73 G HN 0.368 nan 8.290 nan 0.000 0.495 74 P HA -0.047 nan 4.420 nan 0.000 0.214 74 P C 1.286 178.597 177.300 0.017 0.000 1.162 74 P CA 1.065 64.183 63.100 0.030 0.000 0.874 74 P CB 0.267 32.012 31.700 0.074 0.000 0.784 75 K N 0.055 120.466 120.400 0.017 0.000 2.504 75 K HA 0.034 4.354 4.320 0.000 0.000 0.195 75 K C 0.378 176.976 176.600 -0.003 0.000 1.036 75 K CA 0.531 56.825 56.287 0.012 0.000 0.984 75 K CB -0.543 31.966 32.500 0.015 0.000 0.788 75 K HN 0.341 nan 8.250 nan 0.000 0.488 76 D N 0.856 121.245 120.400 -0.018 0.000 2.313 76 D HA -0.015 4.625 4.640 0.000 0.000 0.247 76 D C 1.167 177.447 176.300 -0.035 0.000 1.094 76 D CA 0.009 53.989 54.000 -0.032 0.000 0.925 76 D CB 1.535 42.302 40.800 -0.056 0.000 1.188 76 D HN -0.056 nan 8.370 nan 0.000 0.430 77 E N 0.907 121.088 120.200 -0.033 0.000 2.028 77 E HA -0.162 4.188 4.350 0.000 0.000 0.190 77 E C 0.194 176.765 176.600 -0.048 0.000 0.984 77 E CA 0.936 57.318 56.400 -0.031 0.000 0.800 77 E CB 0.062 29.748 29.700 -0.024 0.000 0.758 77 E HN 0.375 nan 8.360 nan 0.000 0.448 78 E N 0.688 120.851 120.200 -0.061 0.000 2.129 78 E HA 0.240 4.590 4.350 0.000 0.000 0.283 78 E C -0.900 175.622 176.600 -0.129 0.000 1.080 78 E CA -0.168 56.184 56.400 -0.080 0.000 0.867 78 E CB 0.142 29.799 29.700 -0.072 0.000 1.056 78 E HN 0.246 nan 8.360 nan 0.000 0.404 79 R N 1.754 122.171 120.500 -0.140 0.000 2.774 79 R HA 0.365 4.705 4.340 0.000 0.000 0.279 79 R C -1.107 175.110 176.300 -0.138 0.000 1.022 79 R CA -0.849 55.120 56.100 -0.219 0.000 0.855 79 R CB 0.123 30.311 30.300 -0.188 0.000 1.279 79 R HN 0.487 nan 8.270 nan 0.000 0.485 80 H N -0.289 118.727 119.070 -0.089 0.000 2.629 80 H HA 0.152 4.708 4.556 0.000 0.000 0.357 80 H C 0.854 176.125 175.328 -0.095 0.000 1.121 80 H CA -0.451 55.539 56.048 -0.096 0.000 1.406 80 H CB 1.371 31.115 29.762 -0.029 0.000 1.456 80 H HN 0.294 nan 8.280 nan 0.000 0.579 81 V N 2.673 122.562 119.914 -0.040 0.000 2.380 81 V HA -0.245 3.875 4.120 0.000 0.000 0.251 81 V C 2.313 178.466 176.094 0.098 0.000 1.063 81 V CA 2.376 64.654 62.300 -0.036 0.000 1.055 81 V CB -0.743 30.959 31.823 -0.202 0.000 0.657 81 V HN 1.086 nan 8.190 nan 0.000 0.455 82 G N -0.893 107.989 108.800 0.136 0.000 2.744 82 G HA2 -0.095 3.865 3.960 0.000 0.000 0.211 82 G HA3 -0.095 3.865 3.960 0.000 0.000 0.211 82 G C 0.360 175.332 174.900 0.120 0.000 1.143 82 G CA -0.008 45.187 45.100 0.158 0.000 0.788 82 G HN 0.462 nan 8.290 nan 0.000 0.534 83 D N 0.788 121.271 120.400 0.138 0.000 2.367 83 D HA 0.144 4.784 4.640 0.000 0.000 0.255 83 D C 0.803 177.203 176.300 0.167 0.000 1.300 83 D CA 0.175 54.276 54.000 0.169 0.000 0.959 83 D CB 1.085 41.885 40.800 -0.001 0.000 1.064 83 D HN 0.127 nan 8.370 nan 0.000 0.509 84 L N 1.719 123.085 121.223 0.238 0.000 2.872 84 L HA 0.215 4.555 4.340 0.000 0.000 0.245 84 L C 1.563 178.591 176.870 0.263 0.000 1.211 84 L CA -0.326 54.645 54.840 0.218 0.000 1.013 84 L CB -0.108 42.069 42.059 0.196 0.000 1.326 84 L HN 0.537 nan 8.230 nan 0.000 0.525 85 G N 1.085 110.033 108.800 0.245 0.000 2.556 85 G HA2 -0.283 3.677 3.960 0.000 0.000 0.283 85 G HA3 -0.283 3.677 3.960 0.000 0.000 0.283 85 G C -0.088 174.928 174.900 0.194 0.000 1.177 85 G CA -0.279 44.940 45.100 0.199 0.000 0.978 85 G HN 0.356 nan 8.290 nan 0.000 0.554 86 N N 0.198 118.977 118.700 0.131 0.000 2.269 86 N HA 0.571 5.311 4.740 0.000 0.000 0.304 86 N C 0.060 175.568 175.510 -0.002 0.000 1.072 86 N CA 0.243 53.343 53.050 0.084 0.000 0.802 86 N CB 2.281 40.804 38.487 0.060 0.000 1.348 86 N HN 1.178 nan 8.380 nan 0.000 0.484 87 V N -0.799 119.071 119.914 -0.074 0.000 2.713 87 V HA 0.675 4.795 4.120 0.000 0.000 0.307 87 V C 0.204 176.277 176.094 -0.035 0.000 1.052 87 V CA -0.308 61.889 62.300 -0.171 0.000 0.967 87 V CB 1.574 33.145 31.823 -0.420 0.000 1.019 87 V HN 0.528 nan 8.190 nan 0.000 0.459 88 T N 3.517 118.047 114.554 -0.040 0.000 2.772 88 T HA 0.726 5.076 4.350 0.000 0.000 0.288 88 T C 0.033 174.741 174.700 0.014 0.000 0.994 88 T CA 0.147 62.252 62.100 0.008 0.000 0.951 88 T CB 1.035 69.899 68.868 -0.007 0.000 0.933 88 T HN 1.305 nan 8.240 nan 0.000 0.447 89 A N 3.784 126.647 122.820 0.073 0.000 2.301 89 A HA 0.605 4.925 4.320 0.000 0.000 0.298 89 A C 0.432 178.037 177.584 0.036 0.000 1.185 89 A CA -0.890 51.175 52.037 0.047 0.000 0.830 89 A CB 0.254 19.302 19.000 0.079 0.000 1.112 89 A HN 0.860 nan 8.150 nan 0.000 0.508 90 D N 1.783 122.191 120.400 0.013 0.000 2.398 90 D HA 0.048 4.688 4.640 0.000 0.000 0.264 90 D C 1.205 177.513 176.300 0.015 0.000 1.263 90 D CA -0.011 53.995 54.000 0.010 0.000 1.037 90 D CB 0.343 41.143 40.800 0.001 0.000 1.101 90 D HN 0.547 nan 8.370 nan 0.000 0.551 91 K N -1.058 119.348 120.400 0.010 0.000 2.211 91 K HA -0.169 4.151 4.320 0.000 0.000 0.204 91 K C 0.204 176.809 176.600 0.009 0.000 1.047 91 K CA 1.400 57.694 56.287 0.011 0.000 0.935 91 K CB -0.266 32.239 32.500 0.007 0.000 0.728 91 K HN 0.231 nan 8.250 nan 0.000 0.452 92 D N 0.391 120.794 120.400 0.005 0.000 2.325 92 D HA 0.093 4.733 4.640 0.000 0.000 0.225 92 D C 0.708 177.007 176.300 -0.003 0.000 1.096 92 D CA 0.740 54.740 54.000 0.001 0.000 0.844 92 D CB 0.668 41.467 40.800 -0.002 0.000 0.925 92 D HN 0.530 nan 8.370 nan 0.000 0.513 93 G N 0.501 109.302 108.800 0.001 0.000 2.153 93 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 93 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 93 G C 0.246 175.130 174.900 -0.027 0.000 0.994 93 G CA 0.179 45.275 45.100 -0.007 0.000 0.698 93 G HN 0.290 nan 8.290 nan 0.000 0.521 94 V N 0.441 120.342 119.914 -0.022 0.000 2.370 94 V HA 0.773 4.893 4.120 0.000 0.000 0.283 94 V C 0.572 176.644 176.094 -0.036 0.000 1.023 94 V CA -0.298 61.982 62.300 -0.033 0.000 0.857 94 V CB 1.622 33.431 31.823 -0.023 0.000 0.985 94 V HN 1.108 nan 8.190 nan 0.000 0.443 95 A N 3.610 126.393 122.820 -0.060 0.000 2.253 95 A HA 0.543 4.863 4.320 0.000 0.000 0.316 95 A C -0.260 177.276 177.584 -0.080 0.000 1.327 95 A CA -0.577 51.416 52.037 -0.075 0.000 0.917 95 A CB 0.128 19.058 19.000 -0.116 0.000 1.162 95 A HN 0.773 nan 8.150 nan 0.000 0.535 96 D N 2.931 123.297 120.400 -0.056 0.000 2.411 96 D HA 0.278 4.918 4.640 0.000 0.000 0.225 96 D C -0.257 176.013 176.300 -0.049 0.000 1.156 96 D CA 0.275 54.253 54.000 -0.037 0.000 0.874 96 D CB 1.448 42.239 40.800 -0.014 0.000 1.034 96 D HN 0.208 nan 8.370 nan 0.000 0.502 97 V N 1.887 121.762 119.914 -0.064 0.000 2.432 97 V HA 0.310 4.430 4.120 0.000 0.000 0.275 97 V C 0.586 176.693 176.094 0.023 0.000 1.043 97 V CA -0.150 62.094 62.300 -0.093 0.000 0.925 97 V CB 1.482 33.181 31.823 -0.206 0.000 0.985 97 V HN 0.430 nan 8.190 nan 0.000 0.466 98 S N 5.764 121.477 115.700 0.022 0.000 2.511 98 S HA 0.650 5.120 4.470 0.000 0.000 0.233 98 S C -1.006 173.626 174.600 0.053 0.000 1.104 98 S CA -0.387 57.857 58.200 0.072 0.000 1.129 98 S CB 0.164 63.386 63.200 0.037 0.000 1.159 98 S HN 0.560 nan 8.310 nan 0.000 0.451 99 I N 2.966 123.589 120.570 0.088 0.000 2.689 99 I HA 0.530 4.700 4.170 0.000 0.000 0.299 99 I C -0.365 175.814 176.117 0.103 0.000 1.059 99 I CA -0.653 60.700 61.300 0.088 0.000 1.055 99 I CB 2.307 40.377 38.000 0.117 0.000 1.243 99 I HN 0.459 nan 8.210 nan 0.000 0.425 100 E N 3.219 123.470 120.200 0.086 0.000 2.222 100 E HA 0.479 4.829 4.350 0.000 0.000 0.267 100 E C -1.669 174.988 176.600 0.094 0.000 0.884 100 E CA -0.743 55.711 56.400 0.090 0.000 0.764 100 E CB 2.806 32.541 29.700 0.059 0.000 1.169 100 E HN 0.428 nan 8.360 nan 0.000 0.413 101 D N 0.032 120.499 120.400 0.111 0.000 2.934 101 D HA 0.173 4.813 4.640 0.000 0.000 0.230 101 D C -0.341 176.019 176.300 0.100 0.000 1.204 101 D CA -0.416 53.648 54.000 0.107 0.000 0.873 101 D CB 1.458 42.338 40.800 0.134 0.000 1.645 101 D HN 0.275 nan 8.370 nan 0.000 0.502 102 S N 1.069 116.816 115.700 0.079 0.000 2.593 102 S HA 0.174 4.644 4.470 0.000 0.000 0.236 102 S C 0.870 175.510 174.600 0.067 0.000 0.991 102 S CA -0.256 57.986 58.200 0.069 0.000 0.963 102 S CB 0.434 63.665 63.200 0.052 0.000 0.865 102 S HN 0.266 nan 8.310 nan 0.000 0.488 103 V N 2.050 122.009 119.914 0.074 0.000 2.690 103 V HA 0.322 4.442 4.120 0.000 0.000 0.240 103 V C 1.197 177.346 176.094 0.092 0.000 1.078 103 V CA 0.335 62.675 62.300 0.067 0.000 1.102 103 V CB -0.215 31.638 31.823 0.049 0.000 0.800 103 V HN 0.706 nan 8.190 nan 0.000 0.479 104 I N -0.803 119.837 120.570 0.116 0.000 2.836 104 I HA 0.482 4.652 4.170 0.000 0.000 0.285 104 I C 0.075 176.268 176.117 0.126 0.000 1.174 104 I CA 0.589 61.974 61.300 0.142 0.000 1.405 104 I CB 0.866 38.962 38.000 0.161 0.000 1.385 104 I HN 0.133 nan 8.210 nan 0.000 0.594 105 S N 3.495 119.266 115.700 0.118 0.000 2.564 105 S HA 0.551 5.021 4.470 0.000 0.000 0.274 105 S C 0.135 174.761 174.600 0.044 0.000 1.124 105 S CA -0.905 57.349 58.200 0.089 0.000 0.869 105 S CB 1.740 64.994 63.200 0.089 0.000 1.105 105 S HN 0.723 nan 8.310 nan 0.000 0.472 106 L N 2.348 123.588 121.223 0.029 0.000 2.607 106 L HA 0.295 4.635 4.340 0.000 0.000 0.228 106 L C 0.629 177.493 176.870 -0.011 0.000 1.123 106 L CA 0.014 54.842 54.840 -0.019 0.000 0.890 106 L CB -0.046 42.011 42.059 -0.003 0.000 1.103 106 L HN 0.673 nan 8.230 nan 0.000 0.468 107 S N -1.411 114.297 115.700 0.013 0.000 2.697 107 S HA 0.867 5.337 4.470 0.000 0.000 0.289 107 S C -0.020 174.590 174.600 0.017 0.000 1.149 107 S CA -0.205 58.000 58.200 0.009 0.000 0.850 107 S CB 2.310 65.518 63.200 0.013 0.000 1.151 107 S HN 0.262 nan 8.310 nan 0.000 0.491 108 G N 1.166 109.967 108.800 0.002 0.000 2.796 108 G HA2 -0.101 3.859 3.960 0.000 0.000 0.571 108 G HA3 -0.101 3.859 3.960 0.000 0.000 0.571 108 G C 0.017 174.900 174.900 -0.027 0.000 1.370 108 G CA 0.259 45.351 45.100 -0.014 0.000 0.856 108 G HN 1.236 nan 8.290 nan 0.000 0.538 109 D N -1.137 119.202 120.400 -0.101 0.000 2.312 109 D HA -0.055 4.585 4.640 0.000 0.000 0.211 109 D C 1.239 177.495 176.300 -0.073 0.000 0.964 109 D CA 1.734 55.652 54.000 -0.137 0.000 0.877 109 D CB -0.288 40.371 40.800 -0.234 0.000 0.924 109 D HN 0.774 nan 8.370 nan 0.000 0.515 110 H N -0.142 118.992 119.070 0.107 0.000 2.503 110 H HA 0.558 5.114 4.556 0.000 0.000 0.296 110 H C 0.470 175.938 175.328 0.233 0.000 1.097 110 H CA -0.527 55.654 56.048 0.222 0.000 1.055 110 H CB 0.653 30.511 29.762 0.159 0.000 1.580 110 H HN 0.174 nan 8.280 nan 0.000 0.546 111 A N 1.295 124.218 122.820 0.171 0.000 2.466 111 A HA 0.098 4.418 4.320 0.000 0.000 0.238 111 A C 1.400 178.934 177.584 -0.083 0.000 1.074 111 A CA -0.208 51.860 52.037 0.053 0.000 0.774 111 A CB -0.072 18.922 19.000 -0.010 0.000 1.015 111 A HN 0.690 nan 8.150 nan 0.000 0.498 112 I N -0.253 120.226 120.570 -0.150 0.000 3.728 112 I HA 0.193 4.363 4.170 0.000 0.000 0.307 112 I C -0.152 175.765 176.117 -0.334 0.000 1.276 112 I CA -0.354 60.748 61.300 -0.329 0.000 1.285 112 I CB -0.230 37.614 38.000 -0.259 0.000 1.038 112 I HN 0.269 nan 8.210 nan 0.000 0.445 113 I N 3.808 124.229 120.570 -0.249 0.000 2.752 113 I HA 0.054 4.224 4.170 0.000 0.000 0.289 113 I C 1.564 177.569 176.117 -0.186 0.000 1.197 113 I CA 1.378 62.551 61.300 -0.212 0.000 1.432 113 I CB -0.473 37.443 38.000 -0.139 0.000 1.359 113 I HN 0.620 nan 8.210 nan 0.000 0.571 114 G N 6.094 114.795 108.800 -0.164 0.000 2.159 114 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 114 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 114 G C 0.574 175.398 174.900 -0.126 0.000 0.977 114 G CA -0.131 44.898 45.100 -0.118 0.000 0.652 114 G HN 0.602 nan 8.290 nan 0.000 0.531 115 R N -0.560 119.822 120.500 -0.197 0.000 2.719 115 R HA 0.702 5.042 4.340 0.000 0.000 0.233 115 R C -0.536 175.685 176.300 -0.133 0.000 1.257 115 R CA -0.325 55.655 56.100 -0.201 0.000 1.109 115 R CB 0.664 30.725 30.300 -0.398 0.000 1.447 115 R HN 0.121 nan 8.270 nan 0.000 0.537 116 T N 1.699 116.206 114.554 -0.078 0.000 2.792 116 T HA 0.283 4.633 4.350 0.000 0.000 0.280 116 T C -0.834 173.853 174.700 -0.021 0.000 0.990 116 T CA -0.615 61.461 62.100 -0.039 0.000 0.960 116 T CB 1.121 69.981 68.868 -0.013 0.000 0.939 116 T HN 0.158 nan 8.240 nan 0.000 0.439 117 L N 5.293 126.492 121.223 -0.040 0.000 2.290 117 L HA 0.653 4.993 4.340 0.000 0.000 0.284 117 L C -0.921 175.907 176.870 -0.069 0.000 1.078 117 L CA -0.091 54.714 54.840 -0.059 0.000 0.815 117 L CB 0.680 42.725 42.059 -0.023 0.000 1.162 117 L HN 0.435 nan 8.230 nan 0.000 0.435 118 V N 5.760 125.630 119.914 -0.074 0.000 2.588 118 V HA 0.482 4.602 4.120 0.000 0.000 0.304 118 V C -0.560 175.509 176.094 -0.041 0.000 1.042 118 V CA -0.803 61.426 62.300 -0.119 0.000 0.877 118 V CB 1.918 33.569 31.823 -0.287 0.000 0.996 118 V HN 0.551 nan 8.190 nan 0.000 0.425 119 V N 4.797 124.701 119.914 -0.016 0.000 2.483 119 V HA 0.577 4.697 4.120 0.000 0.000 0.295 119 V C -0.378 175.699 176.094 -0.029 0.000 1.035 119 V CA -0.172 62.197 62.300 0.114 0.000 0.896 119 V CB 1.372 33.287 31.823 0.153 0.000 0.986 119 V HN 0.905 nan 8.190 nan 0.000 0.447 120 H N 3.448 122.602 119.070 0.140 0.000 2.615 120 H HA 0.315 4.871 4.556 0.000 0.000 0.346 120 H C 0.615 176.093 175.328 0.250 0.000 1.200 120 H CA -0.046 56.104 56.048 0.169 0.000 1.264 120 H CB 2.076 31.953 29.762 0.192 0.000 1.699 120 H HN 0.838 nan 8.280 nan 0.000 0.567 121 E N 1.229 121.631 120.200 0.337 0.000 2.051 121 E HA -0.106 4.244 4.350 0.000 0.000 0.192 121 E C -0.318 176.426 176.600 0.240 0.000 0.991 121 E CA 1.220 57.785 56.400 0.276 0.000 0.799 121 E CB 0.350 30.159 29.700 0.182 0.000 0.748 121 E HN 0.423 nan 8.360 nan 0.000 0.449 122 K N -0.485 120.012 120.400 0.162 0.000 2.280 122 K HA 0.556 4.876 4.320 0.000 0.000 0.234 122 K C -0.745 175.846 176.600 -0.014 0.000 1.028 122 K CA -0.595 55.702 56.287 0.018 0.000 0.882 122 K CB 1.542 34.065 32.500 0.039 0.000 1.194 122 K HN 0.044 nan 8.250 nan 0.000 0.458 123 A N 1.193 123.971 122.820 -0.069 0.000 2.462 123 A HA 0.020 4.340 4.320 0.000 0.000 0.243 123 A C -0.324 177.288 177.584 0.047 0.000 1.076 123 A CA -0.033 51.987 52.037 -0.028 0.000 0.773 123 A CB 0.025 19.000 19.000 -0.042 0.000 1.010 123 A HN 0.669 nan 8.150 nan 0.000 0.493 124 D N 1.343 121.802 120.400 0.098 0.000 2.348 124 D HA 0.137 4.777 4.640 0.000 0.000 0.253 124 D C 0.325 176.708 176.300 0.137 0.000 1.161 124 D CA -0.142 53.960 54.000 0.169 0.000 0.876 124 D CB 0.967 41.944 40.800 0.295 0.000 1.160 124 D HN 0.538 nan 8.370 nan 0.000 0.459 125 D N 3.649 124.124 120.400 0.124 0.000 2.336 125 D HA -0.052 4.588 4.640 0.000 0.000 0.229 125 D C 1.079 177.442 176.300 0.107 0.000 1.061 125 D CA -0.131 53.923 54.000 0.089 0.000 0.875 125 D CB -0.614 40.219 40.800 0.056 0.000 0.904 125 D HN 0.549 nan 8.370 nan 0.000 0.525 126 L N -1.269 120.057 121.223 0.171 0.000 3.843 126 L HA -0.230 4.110 4.340 0.000 0.000 0.411 126 L C 1.351 178.239 176.870 0.029 0.000 1.205 126 L CA 0.148 55.040 54.840 0.086 0.000 0.945 126 L CB -2.268 39.811 42.059 0.034 0.000 1.929 126 L HN 0.410 nan 8.230 nan 0.000 0.934 127 G N -0.392 108.513 108.800 0.174 0.000 2.155 127 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 127 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 127 G C 0.645 175.573 174.900 0.046 0.000 0.983 127 G CA 0.853 46.038 45.100 0.142 0.000 0.676 127 G HN 0.569 nan 8.290 nan 0.000 0.528 128 K N -0.110 120.313 120.400 0.039 0.000 2.455 128 K HA 0.341 4.661 4.320 0.000 0.000 0.206 128 K C 2.217 178.827 176.600 0.018 0.000 1.027 128 K CA 0.285 56.582 56.287 0.017 0.000 1.113 128 K CB 0.613 33.119 32.500 0.009 0.000 0.850 128 K HN 0.242 nan 8.250 nan 0.000 0.503 129 G N 1.111 109.925 108.800 0.024 0.000 2.403 129 G HA2 -0.024 3.936 3.960 0.000 0.000 0.216 129 G HA3 -0.024 3.936 3.960 0.000 0.000 0.216 129 G C 0.871 175.775 174.900 0.006 0.000 1.154 129 G CA 0.677 45.786 45.100 0.015 0.000 0.784 129 G HN 0.401 nan 8.290 nan 0.000 0.538 130 G N -0.282 108.521 108.800 0.005 0.000 2.392 130 G HA2 0.031 3.991 3.960 0.000 0.000 0.215 130 G HA3 0.031 3.991 3.960 0.000 0.000 0.215 130 G C -0.270 174.627 174.900 -0.004 0.000 1.097 130 G CA 0.349 45.449 45.100 -0.000 0.000 0.840 130 G HN 1.289 nan 8.290 nan 0.000 0.492 131 N N -2.342 116.354 118.700 -0.007 0.000 3.277 131 N HA 0.462 5.202 4.740 0.000 0.000 0.278 131 N C 0.648 176.148 175.510 -0.016 0.000 1.544 131 N CA -0.300 52.743 53.050 -0.011 0.000 0.869 131 N CB 0.196 38.677 38.487 -0.010 0.000 1.584 131 N HN -0.031 nan 8.380 nan 0.000 0.564 132 E N -0.774 119.415 120.200 -0.017 0.000 2.110 132 E HA -0.186 4.164 4.350 0.000 0.000 0.193 132 E C 0.680 177.260 176.600 -0.035 0.000 0.988 132 E CA 1.340 57.727 56.400 -0.022 0.000 0.804 132 E CB 0.014 29.703 29.700 -0.017 0.000 0.745 132 E HN 0.666 nan 8.360 nan 0.000 0.458 133 E N 0.294 120.470 120.200 -0.039 0.000 2.216 133 E HA -0.071 4.279 4.350 0.000 0.000 0.192 133 E C 1.914 178.458 176.600 -0.094 0.000 0.988 133 E CA 0.729 57.092 56.400 -0.063 0.000 0.834 133 E CB -0.131 29.540 29.700 -0.049 0.000 0.772 133 E HN 0.047 nan 8.360 nan 0.000 0.479 134 S N -0.867 114.794 115.700 -0.063 0.000 2.399 134 S HA -0.131 4.339 4.470 0.000 0.000 0.231 134 S C 1.836 176.409 174.600 -0.045 0.000 1.022 134 S CA 1.762 59.928 58.200 -0.056 0.000 0.983 134 S CB -0.554 62.641 63.200 -0.008 0.000 0.803 134 S HN 0.589 nan 8.310 nan 0.000 0.480 135 T N -1.628 112.902 114.554 -0.039 0.000 3.118 135 T HA 0.204 4.554 4.350 0.000 0.000 0.260 135 T C 1.357 176.038 174.700 -0.031 0.000 1.139 135 T CA 0.433 62.520 62.100 -0.021 0.000 1.085 135 T CB -0.016 68.842 68.868 -0.017 0.000 0.934 135 T HN 0.384 nan 8.240 nan 0.000 0.518 136 K N 0.766 121.097 120.400 -0.114 0.000 2.309 136 K HA 0.126 4.446 4.320 0.000 0.000 0.210 136 K C 2.339 178.651 176.600 -0.480 0.000 1.114 136 K CA 1.073 57.261 56.287 -0.164 0.000 0.912 136 K CB 0.268 32.677 32.500 -0.151 0.000 1.198 136 K HN 0.402 nan 8.250 nan 0.000 0.471 137 T N -2.861 111.360 114.554 -0.556 0.000 2.971 137 T HA 0.209 4.559 4.350 0.000 0.000 0.252 137 T C 1.302 175.525 174.700 -0.796 0.000 1.022 137 T CA 0.478 62.129 62.100 -0.749 0.000 0.980 137 T CB 0.864 69.525 68.868 -0.345 0.000 1.044 137 T HN 0.355 nan 8.240 nan 0.000 0.501 138 G N 2.846 111.232 108.800 -0.691 0.000 2.160 138 G HA2 -0.321 3.639 3.960 0.000 0.000 0.251 138 G HA3 -0.321 3.639 3.960 0.000 0.000 0.251 138 G C 0.287 175.122 174.900 -0.107 0.000 1.008 138 G CA 0.050 44.952 45.100 -0.331 0.000 0.724 138 G HN 0.619 nan 8.290 nan 0.000 0.514 139 N N -2.278 116.351 118.700 -0.117 0.000 2.727 139 N HA -0.272 4.468 4.740 0.000 0.000 0.249 139 N C 1.351 176.859 175.510 -0.002 0.000 1.048 139 N CA 1.448 54.472 53.050 -0.042 0.000 0.714 139 N CB -1.331 37.145 38.487 -0.018 0.000 0.959 139 N HN 1.527 nan 8.380 nan 0.000 0.544 140 A N -0.357 122.455 122.820 -0.014 0.000 2.208 140 A HA 0.449 4.769 4.320 0.000 0.000 0.209 140 A C 1.573 179.236 177.584 0.132 0.000 1.161 140 A CA 1.558 53.618 52.037 0.038 0.000 0.782 140 A CB -0.062 18.920 19.000 -0.030 0.000 0.816 140 A HN 1.194 nan 8.150 nan 0.000 0.477 141 G N -0.304 108.571 108.800 0.126 0.000 2.553 141 G HA2 -0.104 3.856 3.960 0.000 0.000 0.242 141 G HA3 -0.104 3.856 3.960 0.000 0.000 0.242 141 G C 0.377 175.466 174.900 0.316 0.000 1.277 141 G CA 0.280 45.487 45.100 0.178 0.000 0.910 141 G HN 1.726 nan 8.290 nan 0.000 0.576 142 S N -0.172 115.662 115.700 0.224 0.000 2.589 142 S HA 0.536 5.006 4.470 0.000 0.000 0.265 142 S C 0.487 175.169 174.600 0.136 0.000 1.342 142 S CA 0.356 58.660 58.200 0.174 0.000 1.005 142 S CB 0.888 64.144 63.200 0.094 0.000 0.909 142 S HN 0.812 nan 8.310 nan 0.000 0.555 143 R N 1.488 121.977 120.500 -0.018 0.000 2.196 143 R HA 0.335 4.675 4.340 0.000 0.000 0.340 143 R C 0.531 176.756 176.300 -0.126 0.000 1.043 143 R CA -0.331 55.628 56.100 -0.236 0.000 0.883 143 R CB 0.374 30.517 30.300 -0.262 0.000 1.078 143 R HN 0.646 nan 8.270 nan 0.000 0.462 144 L N 1.385 122.540 121.223 -0.114 0.000 2.168 144 L HA 0.220 4.560 4.340 0.000 0.000 0.203 144 L C 0.852 177.679 176.870 -0.071 0.000 1.078 144 L CA 0.591 55.395 54.840 -0.060 0.000 0.780 144 L CB 0.036 42.071 42.059 -0.040 0.000 0.939 144 L HN 0.622 nan 8.230 nan 0.000 0.451 145 A N -0.737 122.029 122.820 -0.090 0.000 2.606 145 A HA 0.834 5.154 4.320 0.000 0.000 0.293 145 A C -1.497 176.037 177.584 -0.083 0.000 1.082 145 A CA 0.060 52.054 52.037 -0.071 0.000 0.685 145 A CB 1.638 20.609 19.000 -0.049 0.000 1.284 145 A HN 0.069 nan 8.150 nan 0.000 0.408 146 A N -0.419 122.361 122.820 -0.067 0.000 2.610 146 A HA 0.971 5.291 4.320 0.000 0.000 0.291 146 A C -0.317 177.242 177.584 -0.041 0.000 1.086 146 A CA -0.094 51.902 52.037 -0.070 0.000 0.677 146 A CB 1.415 20.351 19.000 -0.108 0.000 1.278 146 A HN 2.528 nan 8.150 nan 0.000 0.414 147 G N -0.589 108.192 108.800 -0.032 0.000 2.742 147 G HA2 0.602 4.562 3.960 0.000 0.000 0.296 147 G HA3 0.602 4.562 3.960 0.000 0.000 0.296 147 G C -1.230 173.654 174.900 -0.027 0.000 1.436 147 G CA -0.417 44.670 45.100 -0.020 0.000 0.928 147 G HN 1.153 nan 8.290 nan 0.000 0.520 148 V N 1.825 121.721 119.914 -0.031 0.000 2.637 148 V HA 0.211 4.331 4.120 0.000 0.000 0.296 148 V C 0.614 176.670 176.094 -0.064 0.000 1.046 148 V CA -0.144 62.127 62.300 -0.048 0.000 1.066 148 V CB 1.212 33.010 31.823 -0.042 0.000 0.968 148 V HN 0.548 nan 8.190 nan 0.000 0.483 149 I N 4.585 125.085 120.570 -0.117 0.000 2.347 149 I HA 0.376 4.546 4.170 0.000 0.000 0.294 149 I C 0.999 177.020 176.117 -0.161 0.000 1.090 149 I CA 0.582 61.769 61.300 -0.188 0.000 1.314 149 I CB 0.347 38.123 38.000 -0.373 0.000 1.423 149 I HN 0.738 nan 8.210 nan 0.000 0.503 150 G N 6.422 115.158 108.800 -0.105 0.000 2.441 150 G HA2 0.670 4.630 3.960 0.000 0.000 0.334 150 G HA3 0.670 4.630 3.960 0.000 0.000 0.334 150 G C -0.337 174.522 174.900 -0.068 0.000 1.161 150 G CA -0.821 44.234 45.100 -0.076 0.000 0.935 150 G HN 0.453 nan 8.290 nan 0.000 0.488 151 I N 1.200 121.739 120.570 -0.051 0.000 2.618 151 I HA 0.312 4.482 4.170 0.000 0.000 0.284 151 I C 0.929 177.040 176.117 -0.010 0.000 1.146 151 I CA 0.153 61.434 61.300 -0.032 0.000 1.425 151 I CB 1.021 39.007 38.000 -0.025 0.000 1.383 151 I HN 0.478 nan 8.210 nan 0.000 0.562 152 A N 6.323 129.146 122.820 0.006 0.000 2.330 152 A HA 0.462 4.782 4.320 0.000 0.000 0.329 152 A C -0.245 177.356 177.584 0.029 0.000 1.135 152 A CA -0.571 51.477 52.037 0.020 0.000 0.817 152 A CB 1.262 20.281 19.000 0.031 0.000 1.269 152 A HN 0.734 nan 8.150 nan 0.000 0.469 153 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 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481