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 1azu_1_A DATA FIRST_RESID 3 DATA SEQUENCE CSVDIQGNDQ MQFNTNAITV DKSCKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEGEQYMFFC TFPGHSALMK GTLTLK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.792 174.990 -0.329 0.000 1.270 3 C CA 0.000 59.044 59.018 0.043 0.000 1.963 3 C CB 0.000 27.707 27.740 -0.055 0.000 2.134 4 S N -0.442 115.076 115.700 -0.303 0.000 2.566 4 S HA 0.929 5.398 4.470 -0.001 0.000 0.298 4 S C -0.918 173.448 174.600 -0.391 0.000 1.083 4 S CA -0.487 57.368 58.200 -0.575 0.000 0.978 4 S CB 1.759 64.702 63.200 -0.428 0.000 1.073 4 S HN 1.706 nan 8.310 nan 0.000 0.491 5 V N 0.940 120.539 119.914 -0.525 0.000 3.001 5 V HA 0.597 4.716 4.120 -0.001 0.000 0.314 5 V C -1.703 174.189 176.094 -0.337 0.000 1.099 5 V CA -0.675 61.434 62.300 -0.319 0.000 0.989 5 V CB 2.472 34.157 31.823 -0.230 0.000 1.040 5 V HN 0.993 nan 8.190 nan 0.000 0.434 6 D N 3.584 123.845 120.400 -0.231 0.000 2.386 6 D HA 0.503 5.143 4.640 -0.001 0.000 0.247 6 D C -0.736 175.481 176.300 -0.138 0.000 1.336 6 D CA -0.124 53.768 54.000 -0.180 0.000 0.976 6 D CB 1.252 41.973 40.800 -0.131 0.000 1.257 6 D HN 0.624 nan 8.370 nan 0.000 0.570 7 I N -0.292 120.176 120.570 -0.169 0.000 2.603 7 I HA 0.721 4.890 4.170 -0.001 0.000 0.300 7 I C -1.282 174.831 176.117 -0.006 0.000 1.017 7 I CA -0.835 60.394 61.300 -0.118 0.000 1.098 7 I CB 1.856 39.667 38.000 -0.316 0.000 1.279 7 I HN 0.180 nan 8.210 nan 0.000 0.437 8 Q N 3.559 123.416 119.800 0.094 0.000 2.352 8 Q HA 0.712 5.052 4.340 -0.001 0.000 0.270 8 Q C -1.155 174.904 176.000 0.099 0.000 1.006 8 Q CA -1.000 54.860 55.803 0.094 0.000 0.880 8 Q CB 1.888 30.653 28.738 0.046 0.000 1.392 8 Q HN 0.952 nan 8.270 nan 0.000 0.401 9 G N 1.192 109.967 108.800 -0.042 0.000 2.471 9 G HA2 0.511 4.471 3.960 -0.001 0.000 0.332 9 G HA3 0.511 4.471 3.960 -0.001 0.000 0.332 9 G C -1.034 173.740 174.900 -0.210 0.000 1.176 9 G CA -0.589 44.340 45.100 -0.284 0.000 0.949 9 G HN 0.660 nan 8.290 nan 0.000 0.488 10 N N -1.428 117.189 118.700 -0.139 0.000 2.818 10 N HA 0.294 5.034 4.740 -0.001 0.000 0.312 10 N C -0.029 175.528 175.510 0.079 0.000 1.368 10 N CA -0.516 52.524 53.050 -0.017 0.000 0.817 10 N CB 1.031 39.516 38.487 -0.003 0.000 1.116 10 N HN 0.405 nan 8.380 nan 0.000 0.519 11 D N -0.621 119.823 120.400 0.074 0.000 2.440 11 D HA 0.104 4.744 4.640 -0.001 0.000 0.216 11 D C 0.312 176.599 176.300 -0.021 0.000 1.150 11 D CA 0.078 54.111 54.000 0.054 0.000 0.832 11 D CB 0.544 41.377 40.800 0.054 0.000 0.992 11 D HN 0.279 nan 8.370 nan 0.000 0.502 12 Q N -0.363 119.414 119.800 -0.038 0.000 2.396 12 Q HA 0.257 4.596 4.340 -0.001 0.000 0.209 12 Q C 0.717 176.646 176.000 -0.118 0.000 0.906 12 Q CA 0.142 55.907 55.803 -0.063 0.000 0.927 12 Q CB 0.810 29.524 28.738 -0.039 0.000 1.069 12 Q HN 0.244 nan 8.270 nan 0.000 0.523 13 M N -0.288 119.211 119.600 -0.169 0.000 3.071 13 M HA -0.187 4.293 4.480 -0.001 0.000 0.229 13 M C -0.021 176.136 176.300 -0.237 0.000 0.534 13 M CA 0.298 55.428 55.300 -0.284 0.000 0.873 13 M CB -0.654 31.749 32.600 -0.329 0.000 3.103 13 M HN 0.083 nan 8.290 nan 0.000 0.331 14 Q N -0.845 118.834 119.800 -0.201 0.000 2.386 14 Q HA 0.866 5.206 4.340 -0.001 0.000 0.172 14 Q C -0.501 175.363 176.000 -0.227 0.000 1.009 14 Q CA 0.025 55.751 55.803 -0.129 0.000 1.039 14 Q CB 1.247 29.964 28.738 -0.034 0.000 1.544 14 Q HN 0.358 nan 8.270 nan 0.000 0.515 15 F N -1.381 118.537 119.950 -0.053 0.000 3.016 15 F HA 0.417 4.944 4.527 -0.000 0.000 0.324 15 F C -1.306 174.514 175.800 0.034 0.000 1.196 15 F CA -1.109 56.890 58.000 -0.002 0.000 0.929 15 F CB 2.114 41.190 39.000 0.126 0.000 1.440 15 F HN 0.740 nan 8.300 nan 0.000 0.505 16 N N -0.549 118.341 118.700 0.317 0.000 2.839 16 N HA 0.472 5.212 4.740 -0.001 0.000 0.258 16 N C -2.017 173.552 175.510 0.098 0.000 1.150 16 N CA -0.524 52.620 53.050 0.157 0.000 0.957 16 N CB 1.766 40.311 38.487 0.097 0.000 1.560 16 N HN 0.700 nan 8.380 nan 0.000 0.588 17 T N -0.979 113.639 114.554 0.107 0.000 4.061 17 T HA -0.072 4.277 4.350 -0.001 0.000 0.358 17 T C -1.212 173.611 174.700 0.205 0.000 0.751 17 T CA -0.606 61.558 62.100 0.106 0.000 1.977 17 T CB -2.548 66.344 68.868 0.040 0.000 1.820 17 T HN 0.830 nan 8.240 nan 0.000 0.924 18 N N 1.201 119.990 118.700 0.149 0.000 2.994 18 N HA 0.523 5.263 4.740 -0.001 0.000 0.306 18 N C 0.157 175.686 175.510 0.033 0.000 1.348 18 N CA -0.558 52.551 53.050 0.100 0.000 1.109 18 N CB 0.877 39.425 38.487 0.102 0.000 1.415 18 N HN 1.098 nan 8.380 nan 0.000 0.529 19 A N 1.077 123.981 122.820 0.139 0.000 1.476 19 A HA 0.185 4.505 4.320 -0.001 0.000 0.244 19 A C -1.372 176.328 177.584 0.194 0.000 1.127 19 A CA -0.754 51.352 52.037 0.114 0.000 0.900 19 A CB -0.102 18.930 19.000 0.054 0.000 0.969 19 A HN 0.170 nan 8.150 nan 0.000 0.390 20 I N 1.806 122.557 120.570 0.302 0.000 2.488 20 I HA 0.683 4.852 4.170 -0.001 0.000 0.299 20 I C 0.438 176.632 176.117 0.129 0.000 0.984 20 I CA -0.279 61.169 61.300 0.247 0.000 1.250 20 I CB 1.456 39.650 38.000 0.323 0.000 1.389 20 I HN 0.609 nan 8.210 nan 0.000 0.488 21 T N 3.773 118.371 114.554 0.074 0.000 2.906 21 T HA 0.451 4.800 4.350 -0.001 0.000 0.302 21 T C -0.459 174.214 174.700 -0.046 0.000 1.002 21 T CA -0.574 61.534 62.100 0.013 0.000 0.988 21 T CB 1.670 70.560 68.868 0.036 0.000 0.972 21 T HN 0.360 nan 8.240 nan 0.000 0.447 22 V N 2.596 122.409 119.914 -0.168 0.000 2.472 22 V HA 0.397 4.517 4.120 -0.001 0.000 0.290 22 V C -0.344 175.697 176.094 -0.089 0.000 1.037 22 V CA -0.609 61.541 62.300 -0.249 0.000 0.908 22 V CB 1.406 32.865 31.823 -0.607 0.000 0.985 22 V HN 0.886 nan 8.190 nan 0.000 0.454 23 D N 4.097 124.484 120.400 -0.022 0.000 2.339 23 D HA 0.245 4.884 4.640 -0.001 0.000 0.245 23 D C 0.668 176.964 176.300 -0.007 0.000 1.115 23 D CA -0.114 53.886 54.000 -0.001 0.000 0.917 23 D CB 1.748 42.561 40.800 0.022 0.000 1.192 23 D HN 0.590 nan 8.370 nan 0.000 0.428 24 K N -0.072 120.327 120.400 -0.000 0.000 2.262 24 K HA -0.005 4.315 4.320 -0.001 0.000 0.200 24 K C 1.013 177.617 176.600 0.006 0.000 1.049 24 K CA 0.171 56.460 56.287 0.003 0.000 0.979 24 K CB 0.222 32.727 32.500 0.008 0.000 0.773 24 K HN 0.054 nan 8.250 nan 0.000 0.474 25 S N 1.275 116.980 115.700 0.007 0.000 4.069 25 S HA 0.080 4.550 4.470 -0.001 0.000 0.192 25 S C -0.660 173.944 174.600 0.007 0.000 1.441 25 S CA -0.406 57.798 58.200 0.007 0.000 0.994 25 S CB -0.681 62.523 63.200 0.006 0.000 1.456 25 S HN 0.401 nan 8.310 nan 0.000 0.458 26 C N 2.494 121.799 119.300 0.008 0.000 3.055 26 C HA 0.317 4.776 4.460 -0.001 0.000 0.368 26 C C 1.070 176.064 174.990 0.006 0.000 0.905 26 C CA -0.683 58.339 59.018 0.008 0.000 1.211 26 C CB -0.883 26.870 27.740 0.023 0.000 1.559 26 C HN 0.399 nan 8.230 nan 0.000 0.598 27 K N 1.280 121.682 120.400 0.002 0.000 2.296 27 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 27 K C 0.848 177.449 176.600 0.002 0.000 1.042 27 K CA 2.472 58.762 56.287 0.005 0.000 0.934 27 K CB -0.393 32.107 32.500 0.001 0.000 0.727 27 K HN 0.919 nan 8.250 nan 0.000 0.480 28 Q N -3.618 116.172 119.800 -0.017 0.000 2.626 28 Q HA 0.701 5.041 4.340 -0.001 0.000 0.300 28 Q C -1.235 174.716 176.000 -0.082 0.000 0.988 28 Q CA -0.786 54.987 55.803 -0.049 0.000 0.761 28 Q CB 2.064 30.769 28.738 -0.056 0.000 1.494 28 Q HN 0.236 nan 8.270 nan 0.000 0.439 29 F N -0.290 119.364 119.950 -0.494 0.000 2.588 29 F HA 0.720 5.247 4.527 -0.001 0.000 0.310 29 F C -1.090 174.340 175.800 -0.617 0.000 1.082 29 F CA -0.407 57.222 58.000 -0.619 0.000 0.929 29 F CB 2.451 40.842 39.000 -1.015 0.000 1.254 29 F HN 0.424 nan 8.300 nan 0.000 0.455 30 T N 4.310 118.226 114.554 -1.064 0.000 2.952 30 T HA 0.628 4.978 4.350 -0.001 0.000 0.305 30 T C -1.800 172.340 174.700 -0.934 0.000 1.064 30 T CA -0.435 61.241 62.100 -0.707 0.000 1.008 30 T CB 1.483 70.105 68.868 -0.409 0.000 1.078 30 T HN 0.367 nan 8.240 nan 0.000 0.459 31 V N 5.113 124.650 119.914 -0.629 0.000 2.628 31 V HA 0.581 4.701 4.120 -0.001 0.000 0.306 31 V C -0.338 175.528 176.094 -0.381 0.000 1.045 31 V CA -0.843 61.090 62.300 -0.612 0.000 0.905 31 V CB 1.985 33.326 31.823 -0.803 0.000 0.997 31 V HN 0.920 nan 8.190 nan 0.000 0.436 32 N N 4.281 122.771 118.700 -0.350 0.000 2.410 32 N HA 0.574 5.314 4.740 -0.001 0.000 0.287 32 N C -1.414 174.004 175.510 -0.152 0.000 1.044 32 N CA -0.687 52.240 53.050 -0.205 0.000 0.881 32 N CB 2.261 40.641 38.487 -0.179 0.000 1.405 32 N HN 0.428 nan 8.380 nan 0.000 0.490 33 L N 1.376 122.565 121.223 -0.058 0.000 2.322 33 L HA 0.525 4.865 4.340 -0.001 0.000 0.279 33 L C 0.038 176.941 176.870 0.054 0.000 1.036 33 L CA -0.135 54.717 54.840 0.019 0.000 0.807 33 L CB 1.874 44.005 42.059 0.120 0.000 1.226 33 L HN 0.546 nan 8.230 nan 0.000 0.433 34 S N 0.686 116.430 115.700 0.074 0.000 2.921 34 S HA 0.612 5.082 4.470 -0.001 0.000 0.315 34 S C -1.595 173.111 174.600 0.176 0.000 1.087 34 S CA -0.416 57.842 58.200 0.098 0.000 0.877 34 S CB 1.438 64.672 63.200 0.057 0.000 1.340 34 S HN 0.754 nan 8.310 nan 0.000 0.622 35 H N -0.635 118.477 119.070 0.071 0.000 3.163 35 H HA 0.238 4.794 4.556 0.000 0.000 0.298 35 H C -2.663 172.692 175.328 0.046 0.000 1.187 35 H CA -0.877 55.220 56.048 0.082 0.000 1.525 35 H CB 1.655 31.463 29.762 0.076 0.000 2.172 35 H HN 0.280 nan 8.280 nan 0.000 0.397 36 P HA 0.071 nan 4.420 nan 0.000 0.212 36 P C 0.353 177.750 177.300 0.162 0.000 1.179 36 P CA 1.365 64.595 63.100 0.215 0.000 0.898 36 P CB 0.276 32.082 31.700 0.178 0.000 0.775 37 G N -2.646 106.270 108.800 0.194 0.000 2.705 37 G HA2 0.473 4.433 3.960 -0.001 0.000 0.299 37 G HA3 0.473 4.433 3.960 -0.001 0.000 0.299 37 G C -0.520 174.379 174.900 -0.002 0.000 1.315 37 G CA -0.263 44.877 45.100 0.068 0.000 1.045 37 G HN 0.207 nan 8.290 nan 0.000 0.517 38 N N 0.371 119.063 118.700 -0.014 0.000 2.719 38 N HA 0.520 5.259 4.740 -0.001 0.000 0.243 38 N C -0.684 174.798 175.510 -0.047 0.000 1.104 38 N CA -0.304 52.719 53.050 -0.045 0.000 0.981 38 N CB 0.152 38.623 38.487 -0.026 0.000 1.290 38 N HN 0.279 nan 8.380 nan 0.000 0.513 39 L N 2.624 123.797 121.223 -0.083 0.000 2.573 39 L HA 0.434 4.773 4.340 -0.001 0.000 0.260 39 L C -2.340 174.451 176.870 -0.132 0.000 0.997 39 L CA -1.413 53.388 54.840 -0.066 0.000 0.890 39 L CB 1.518 43.561 42.059 -0.027 0.000 1.179 39 L HN 0.324 nan 8.230 nan 0.000 0.439 40 P HA -0.113 nan 4.420 nan 0.000 0.275 40 P C 0.362 177.620 177.300 -0.069 0.000 1.271 40 P CA -0.036 63.010 63.100 -0.090 0.000 0.861 40 P CB 0.957 32.641 31.700 -0.027 0.000 1.071 41 K N 1.165 121.559 120.400 -0.009 0.000 2.627 41 K HA -0.001 4.318 4.320 -0.001 0.000 0.212 41 K C 0.415 177.154 176.600 0.231 0.000 1.041 41 K CA 0.378 56.718 56.287 0.087 0.000 1.205 41 K CB -1.107 31.436 32.500 0.073 0.000 0.936 41 K HN 0.478 nan 8.250 nan 0.000 0.489 42 N N -2.517 116.310 118.700 0.211 0.000 2.145 42 N HA -0.010 4.730 4.740 -0.001 0.000 0.219 42 N C 0.722 176.457 175.510 0.376 0.000 1.266 42 N CA -0.211 53.032 53.050 0.320 0.000 0.902 42 N CB 0.735 39.322 38.487 0.167 0.000 1.078 42 N HN -0.100 nan 8.380 nan 0.000 0.513 43 V N -0.683 119.335 119.914 0.174 0.000 3.484 43 V HA 0.415 4.535 4.120 -0.001 0.000 0.252 43 V C 0.335 176.346 176.094 -0.138 0.000 1.282 43 V CA 0.419 62.753 62.300 0.057 0.000 1.104 43 V CB 0.445 32.279 31.823 0.020 0.000 0.868 43 V HN 0.280 nan 8.190 nan 0.000 0.457 44 M N 1.117 120.578 119.600 -0.232 0.000 2.483 44 M HA 0.418 4.897 4.480 -0.001 0.000 0.251 44 M C -0.084 175.967 176.300 -0.416 0.000 1.157 44 M CA 0.162 55.243 55.300 -0.364 0.000 0.837 44 M CB 1.159 33.650 32.600 -0.182 0.000 2.535 44 M HN 0.274 nan 8.290 nan 0.000 0.374 45 G N 0.862 109.375 108.800 -0.477 0.000 2.462 45 G HA2 0.719 4.679 3.960 -0.001 0.000 0.319 45 G HA3 0.719 4.679 3.960 -0.001 0.000 0.319 45 G C -0.921 173.945 174.900 -0.057 0.000 1.171 45 G CA -0.085 45.011 45.100 -0.005 0.000 0.920 45 G HN 0.593 nan 8.290 nan 0.000 0.499 46 H N 0.243 119.468 119.070 0.258 0.000 2.667 46 H HA 0.370 4.926 4.556 0.000 0.000 0.353 46 H C -0.430 175.032 175.328 0.223 0.000 1.072 46 H CA -0.773 55.370 56.048 0.158 0.000 1.214 46 H CB 1.941 31.687 29.762 -0.027 0.000 1.600 46 H HN 0.346 nan 8.280 nan 0.000 0.527 47 N N 1.119 120.039 118.700 0.368 0.000 2.466 47 N HA 0.072 4.812 4.740 -0.001 0.000 0.294 47 N C -0.640 175.115 175.510 0.408 0.000 1.129 47 N CA -0.403 52.847 53.050 0.334 0.000 0.931 47 N CB 1.892 40.550 38.487 0.285 0.000 1.193 47 N HN 0.614 nan 8.380 nan 0.000 0.500 48 W N 3.253 124.670 121.300 0.195 0.000 2.416 48 W HA 0.440 5.099 4.660 -0.002 0.000 0.294 48 W C -1.044 175.489 176.519 0.023 0.000 0.966 48 W CA -0.691 56.762 57.345 0.180 0.000 1.686 48 W CB 0.199 29.712 29.460 0.087 0.000 1.612 48 W HN 0.116 nan 8.180 nan 0.000 0.420 49 V N 6.910 126.527 119.914 -0.495 0.000 2.713 49 V HA 0.617 4.737 4.120 -0.001 0.000 0.307 49 V C -1.173 174.120 176.094 -1.335 0.000 1.052 49 V CA -0.940 60.924 62.300 -0.726 0.000 0.967 49 V CB 1.778 33.318 31.823 -0.471 0.000 1.019 49 V HN 0.393 nan 8.190 nan 0.000 0.459 50 L N 4.875 125.521 121.223 -0.963 0.000 2.334 50 L HA 0.831 5.171 4.340 -0.001 0.000 0.273 50 L C -0.068 176.622 176.870 -0.299 0.000 1.013 50 L CA 0.109 54.514 54.840 -0.725 0.000 0.816 50 L CB 1.958 43.624 42.059 -0.654 0.000 1.278 50 L HN 0.986 nan 8.230 nan 0.000 0.431 51 S N 0.317 116.039 115.700 0.036 0.000 2.680 51 S HA 0.471 4.941 4.470 -0.001 0.000 0.276 51 S C -1.134 173.608 174.600 0.235 0.000 1.189 51 S CA 0.035 58.356 58.200 0.203 0.000 0.909 51 S CB 1.496 64.916 63.200 0.368 0.000 1.227 51 S HN 0.802 nan 8.310 nan 0.000 0.501 52 T N -0.128 114.483 114.554 0.096 0.000 2.918 52 T HA 0.765 5.115 4.350 -0.001 0.000 0.286 52 T C 0.151 174.820 174.700 -0.052 0.000 1.026 52 T CA -0.127 61.923 62.100 -0.084 0.000 1.031 52 T CB 1.442 70.154 68.868 -0.260 0.000 1.046 52 T HN 1.166 nan 8.240 nan 0.000 0.479 53 A N 1.154 123.925 122.820 -0.082 0.000 3.046 53 A HA 0.610 4.930 4.320 -0.001 0.000 0.259 53 A C 1.256 178.789 177.584 -0.085 0.000 1.843 53 A CA -0.016 51.973 52.037 -0.080 0.000 1.451 53 A CB -1.787 17.166 19.000 -0.077 0.000 1.025 53 A HN 1.592 nan 8.150 nan 0.000 0.625 54 A N -0.392 122.380 122.820 -0.080 0.000 2.631 54 A HA 0.273 4.593 4.320 -0.001 0.000 0.179 54 A C 0.689 178.238 177.584 -0.058 0.000 1.492 54 A CA 0.640 52.635 52.037 -0.070 0.000 1.077 54 A CB 0.050 19.006 19.000 -0.072 0.000 1.249 54 A HN 0.428 nan 8.150 nan 0.000 0.466 55 D N -1.086 119.283 120.400 -0.051 0.000 2.929 55 D HA 0.191 4.831 4.640 -0.001 0.000 0.291 55 D C 1.849 178.114 176.300 -0.058 0.000 1.086 55 D CA 0.495 54.479 54.000 -0.028 0.000 0.971 55 D CB -0.090 40.721 40.800 0.018 0.000 1.275 55 D HN 0.164 nan 8.370 nan 0.000 0.469 56 M N 0.772 120.305 119.600 -0.112 0.000 2.371 56 M HA -0.426 4.054 4.480 -0.001 0.000 0.249 56 M C 2.228 178.363 176.300 -0.276 0.000 1.021 56 M CA 2.079 57.162 55.300 -0.362 0.000 1.033 56 M CB -0.717 31.604 32.600 -0.466 0.000 1.370 56 M HN 0.060 nan 8.290 nan 0.000 0.417 57 Q N -0.451 119.243 119.800 -0.178 0.000 2.308 57 Q HA -0.126 4.213 4.340 -0.001 0.000 0.209 57 Q C 1.805 177.756 176.000 -0.082 0.000 0.985 57 Q CA 1.627 57.355 55.803 -0.124 0.000 0.881 57 Q CB -0.866 27.819 28.738 -0.088 0.000 0.917 57 Q HN 0.804 nan 8.270 nan 0.000 0.443 58 G N -1.032 107.733 108.800 -0.059 0.000 2.439 58 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.212 58 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.212 58 G C 1.414 176.313 174.900 -0.002 0.000 1.199 58 G CA 0.658 45.744 45.100 -0.024 0.000 0.807 58 G HN 0.452 nan 8.290 nan 0.000 0.537 59 V N 1.275 121.205 119.914 0.026 0.000 2.283 59 V HA -0.141 3.979 4.120 -0.001 0.000 0.243 59 V C 3.024 179.166 176.094 0.081 0.000 1.039 59 V CA 2.423 64.794 62.300 0.117 0.000 1.016 59 V CB -0.381 31.587 31.823 0.242 0.000 0.650 59 V HN 0.363 nan 8.190 nan 0.000 0.449 60 V N -0.164 119.732 119.914 -0.031 0.000 2.223 60 V HA -0.324 3.796 4.120 -0.001 0.000 0.246 60 V C 2.280 178.360 176.094 -0.024 0.000 1.045 60 V CA 3.403 65.677 62.300 -0.045 0.000 1.004 60 V CB -2.162 29.570 31.823 -0.150 0.000 0.641 60 V HN 0.604 nan 8.190 nan 0.000 0.457 61 T N 0.499 115.029 114.554 -0.040 0.000 2.536 61 T HA -0.272 4.077 4.350 -0.001 0.000 0.263 61 T C 1.630 176.326 174.700 -0.008 0.000 1.115 61 T CA 2.554 64.638 62.100 -0.027 0.000 1.180 61 T CB -0.848 68.001 68.868 -0.032 0.000 0.864 61 T HN 0.737 nan 8.240 nan 0.000 0.419 62 D N 0.458 120.857 120.400 -0.002 0.000 2.144 62 D HA -0.002 4.637 4.640 -0.001 0.000 0.199 62 D C 2.247 178.561 176.300 0.022 0.000 0.984 62 D CA 1.168 55.172 54.000 0.007 0.000 0.834 62 D CB -0.768 40.034 40.800 0.003 0.000 0.955 62 D HN 0.504 nan 8.370 nan 0.000 0.465 63 G N -0.184 108.638 108.800 0.037 0.000 2.534 63 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.217 63 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.217 63 G C 1.405 176.356 174.900 0.085 0.000 1.128 63 G CA 0.210 45.350 45.100 0.068 0.000 0.784 63 G HN 0.226 nan 8.290 nan 0.000 0.542 64 M N 0.337 119.958 119.600 0.035 0.000 2.501 64 M HA 0.251 4.731 4.480 -0.001 0.000 0.261 64 M C 2.908 179.251 176.300 0.071 0.000 1.129 64 M CA 0.624 55.942 55.300 0.030 0.000 1.126 64 M CB 0.093 32.642 32.600 -0.085 0.000 1.359 64 M HN 0.230 nan 8.290 nan 0.000 0.471 65 A N 1.361 124.203 122.820 0.037 0.000 1.859 65 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 65 A C 2.340 179.944 177.584 0.032 0.000 1.198 65 A CA 2.666 54.718 52.037 0.026 0.000 0.629 65 A CB -1.219 17.787 19.000 0.011 0.000 0.830 65 A HN 0.539 nan 8.150 nan 0.000 0.446 66 S N -1.047 114.671 115.700 0.030 0.000 2.378 66 S HA 0.156 4.625 4.470 -0.001 0.000 0.229 66 S C 1.511 176.095 174.600 -0.027 0.000 1.052 66 S CA 2.286 60.487 58.200 0.001 0.000 1.084 66 S CB -1.125 62.078 63.200 0.004 0.000 0.950 66 S HN 2.446 nan 8.310 nan 0.000 0.440 67 G N 0.446 109.250 108.800 0.007 0.000 2.472 67 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.205 67 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.205 67 G C -0.004 174.521 174.900 -0.625 0.000 1.270 67 G CA -0.047 44.974 45.100 -0.131 0.000 0.974 67 G HN 0.940 nan 8.290 nan 0.000 0.542 68 L N 0.336 121.205 121.223 -0.590 0.000 1.971 68 L HA 0.181 4.520 4.340 -0.001 0.000 0.208 68 L C 2.788 179.398 176.870 -0.433 0.000 1.083 68 L CA 2.774 57.152 54.840 -0.770 0.000 0.753 68 L CB -1.033 40.773 42.059 -0.422 0.000 0.893 68 L HN 0.875 nan 8.230 nan 0.000 0.436 69 D N -0.355 119.898 120.400 -0.244 0.000 2.200 69 D HA -0.298 4.342 4.640 -0.001 0.000 0.192 69 D C 1.885 178.113 176.300 -0.119 0.000 1.008 69 D CA 1.733 55.648 54.000 -0.141 0.000 0.872 69 D CB -0.004 40.737 40.800 -0.098 0.000 0.923 69 D HN 0.178 nan 8.370 nan 0.000 0.447 70 K N -0.149 120.170 120.400 -0.135 0.000 2.209 70 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 70 K C 0.549 177.108 176.600 -0.069 0.000 1.048 70 K CA 1.109 57.347 56.287 -0.081 0.000 0.940 70 K CB 0.030 32.489 32.500 -0.067 0.000 0.729 70 K HN 0.203 nan 8.250 nan 0.000 0.451 71 D N -2.685 117.647 120.400 -0.114 0.000 3.066 71 D HA -0.140 4.500 4.640 -0.001 0.000 0.190 71 D C -0.982 175.316 176.300 -0.004 0.000 1.004 71 D CA 0.051 54.019 54.000 -0.053 0.000 0.872 71 D CB -1.506 39.330 40.800 0.059 0.000 1.015 71 D HN 0.127 nan 8.370 nan 0.000 0.452 72 Y N -2.108 118.164 120.300 -0.046 0.000 4.548 72 Y HA -0.268 4.282 4.550 0.001 0.000 0.212 72 Y C 0.390 176.275 175.900 -0.026 0.000 1.049 72 Y CA 1.365 59.418 58.100 -0.079 0.000 1.809 72 Y CB -1.245 37.129 38.460 -0.145 0.000 1.601 72 Y HN 0.435 nan 8.280 nan 0.000 0.605 73 L N 0.386 121.666 121.223 0.095 0.000 2.446 73 L HA 0.403 4.743 4.340 -0.001 0.000 0.268 73 L C 0.272 177.131 176.870 -0.018 0.000 0.975 73 L CA -0.908 53.957 54.840 0.042 0.000 0.848 73 L CB 0.840 42.923 42.059 0.040 0.000 1.225 73 L HN 0.100 nan 8.230 nan 0.000 0.410 74 K N 5.414 125.805 120.400 -0.015 0.000 2.168 74 K HA 0.287 4.606 4.320 -0.001 0.000 0.244 74 K C -2.339 174.228 176.600 -0.055 0.000 1.065 74 K CA -0.447 55.823 56.287 -0.028 0.000 0.808 74 K CB -0.395 32.097 32.500 -0.014 0.000 1.080 74 K HN 0.389 nan 8.250 nan 0.000 0.526 75 P HA 0.176 nan 4.420 nan 0.000 0.286 75 P C -0.832 176.444 177.300 -0.040 0.000 1.261 75 P CA -0.028 63.047 63.100 -0.041 0.000 0.821 75 P CB 1.260 32.947 31.700 -0.022 0.000 1.013 76 D N 0.138 120.514 120.400 -0.040 0.000 3.322 76 D HA -0.230 4.410 4.640 -0.001 0.000 0.190 76 D C -0.148 176.131 176.300 -0.034 0.000 1.485 76 D CA 1.715 55.699 54.000 -0.025 0.000 2.184 76 D CB -1.811 38.982 40.800 -0.012 0.000 1.315 76 D HN 0.517 nan 8.370 nan 0.000 0.435 77 D N 0.503 120.879 120.400 -0.040 0.000 7.547 77 D HA -0.118 4.522 4.640 -0.001 0.000 0.125 77 D C -0.576 175.714 176.300 -0.016 0.000 1.148 77 D CA 1.297 55.280 54.000 -0.027 0.000 0.811 77 D CB -0.153 40.627 40.800 -0.034 0.000 1.599 77 D HN 0.280 nan 8.370 nan 0.000 0.920 78 S N 4.812 120.510 115.700 -0.003 0.000 3.681 78 S HA 0.316 4.786 4.470 -0.001 0.000 0.203 78 S C 1.175 175.782 174.600 0.012 0.000 1.408 78 S CA -0.517 57.686 58.200 0.006 0.000 0.942 78 S CB 0.805 64.009 63.200 0.007 0.000 1.437 78 S HN 0.463 nan 8.310 nan 0.000 0.482 79 R N -0.039 120.471 120.500 0.016 0.000 2.289 79 R HA 0.116 4.456 4.340 -0.001 0.000 0.176 79 R C -1.095 175.230 176.300 0.041 0.000 0.625 79 R CA 0.148 56.267 56.100 0.033 0.000 0.896 79 R CB 0.589 30.909 30.300 0.033 0.000 1.430 79 R HN 0.332 nan 8.270 nan 0.000 0.473 80 V N 1.260 121.178 119.914 0.008 0.000 2.789 80 V HA 0.439 4.559 4.120 -0.001 0.000 0.311 80 V C 0.359 176.428 176.094 -0.042 0.000 1.073 80 V CA -0.467 61.813 62.300 -0.033 0.000 0.921 80 V CB 2.445 34.238 31.823 -0.050 0.000 1.009 80 V HN 0.098 nan 8.190 nan 0.000 0.426 81 I N 2.151 122.658 120.570 -0.105 0.000 4.592 81 I HA 0.635 4.805 4.170 -0.001 0.000 0.329 81 I C 0.531 176.519 176.117 -0.214 0.000 1.309 81 I CA 0.467 61.672 61.300 -0.159 0.000 1.243 81 I CB 1.074 38.946 38.000 -0.214 0.000 1.241 81 I HN 0.660 nan 8.210 nan 0.000 0.434 82 A N 0.883 123.598 122.820 -0.174 0.000 2.534 82 A HA 0.592 4.911 4.320 -0.001 0.000 0.300 82 A C -1.351 176.265 177.584 0.053 0.000 1.054 82 A CA -0.429 51.590 52.037 -0.030 0.000 0.858 82 A CB -0.048 18.880 19.000 -0.120 0.000 1.333 82 A HN 0.429 nan 8.150 nan 0.000 0.391 83 H N -0.084 119.009 119.070 0.038 0.000 2.679 83 H HA 0.832 5.387 4.556 -0.001 0.000 0.360 83 H C 0.374 175.794 175.328 0.153 0.000 1.105 83 H CA -0.070 56.019 56.048 0.067 0.000 1.196 83 H CB 1.679 31.457 29.762 0.026 0.000 1.636 83 H HN 0.740 nan 8.280 nan 0.000 0.531 84 T N 0.733 115.362 114.554 0.124 0.000 3.440 84 T HA 0.563 4.912 4.350 -0.001 0.000 0.308 84 T C -0.209 174.503 174.700 0.021 0.000 1.249 84 T CA -0.421 61.711 62.100 0.054 0.000 0.903 84 T CB 0.339 69.309 68.868 0.171 0.000 2.240 84 T HN 0.744 nan 8.240 nan 0.000 0.546 85 K N -0.954 119.507 120.400 0.101 0.000 2.430 85 K HA 0.694 5.014 4.320 -0.001 0.000 0.268 85 K C -1.612 175.092 176.600 0.173 0.000 1.043 85 K CA -1.031 55.341 56.287 0.142 0.000 0.899 85 K CB 0.280 32.831 32.500 0.085 0.000 1.472 85 K HN 0.430 nan 8.250 nan 0.000 0.451 86 L N 2.498 123.823 121.223 0.170 0.000 2.385 86 L HA 0.385 4.724 4.340 -0.001 0.000 0.281 86 L C -0.419 176.544 176.870 0.156 0.000 1.106 86 L CA -0.096 54.862 54.840 0.197 0.000 0.856 86 L CB -0.216 41.965 42.059 0.204 0.000 1.186 86 L HN 0.704 nan 8.230 nan 0.000 0.453 87 I N 1.526 122.206 120.570 0.183 0.000 3.204 87 I HA 1.012 5.182 4.170 -0.001 0.000 0.313 87 I C 0.293 176.498 176.117 0.147 0.000 1.082 87 I CA -0.490 60.900 61.300 0.149 0.000 1.033 87 I CB 1.741 39.838 38.000 0.162 0.000 1.304 87 I HN 0.550 nan 8.210 nan 0.000 0.536 88 G N 0.306 109.136 108.800 0.050 0.000 2.682 88 G HA2 0.389 4.348 3.960 -0.001 0.000 0.290 88 G HA3 0.389 4.348 3.960 -0.001 0.000 0.290 88 G C -1.159 173.497 174.900 -0.407 0.000 1.425 88 G CA -0.869 44.122 45.100 -0.182 0.000 0.807 88 G HN 0.699 nan 8.290 nan 0.000 0.482 89 S N -0.307 114.860 115.700 -0.887 0.000 4.357 89 S HA 0.235 4.704 4.470 -0.001 0.000 0.524 89 S C 1.614 176.109 174.600 -0.174 0.000 1.014 89 S CA 2.071 59.967 58.200 -0.507 0.000 1.149 89 S CB -0.489 62.527 63.200 -0.306 0.000 0.837 89 S HN 2.416 nan 8.310 nan 0.000 0.497 90 G N 2.927 111.693 108.800 -0.057 0.000 2.234 90 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.235 90 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.235 90 G C -0.111 174.797 174.900 0.013 0.000 0.997 90 G CA 0.182 45.277 45.100 -0.009 0.000 0.623 90 G HN 0.626 nan 8.290 nan 0.000 0.514 91 E N 0.069 120.282 120.200 0.021 0.000 2.359 91 E HA 0.700 5.049 4.350 -0.001 0.000 0.255 91 E C -0.063 176.581 176.600 0.074 0.000 1.191 91 E CA -0.250 56.175 56.400 0.042 0.000 0.952 91 E CB 1.029 30.756 29.700 0.044 0.000 1.152 91 E HN 0.086 nan 8.360 nan 0.000 0.496 92 K N 0.089 120.522 120.400 0.055 0.000 2.551 92 K HA 0.449 4.768 4.320 -0.001 0.000 0.269 92 K C -1.678 174.943 176.600 0.035 0.000 0.949 92 K CA -0.809 55.506 56.287 0.046 0.000 0.849 92 K CB 2.198 34.709 32.500 0.019 0.000 1.411 92 K HN 0.694 nan 8.250 nan 0.000 0.432 93 D N -0.910 119.506 120.400 0.027 0.000 2.692 93 D HA 0.614 5.253 4.640 -0.001 0.000 0.303 93 D C -1.310 174.981 176.300 -0.015 0.000 1.278 93 D CA -0.125 53.883 54.000 0.014 0.000 0.852 93 D CB 2.330 43.153 40.800 0.039 0.000 1.375 93 D HN 0.383 nan 8.370 nan 0.000 0.453 94 S N -0.535 115.151 115.700 -0.023 0.000 2.550 94 S HA 0.660 5.130 4.470 -0.001 0.000 0.270 94 S C -1.695 172.888 174.600 -0.029 0.000 1.145 94 S CA -0.525 57.644 58.200 -0.052 0.000 0.852 94 S CB 1.624 64.778 63.200 -0.076 0.000 1.119 94 S HN 0.263 nan 8.310 nan 0.000 0.465 95 V N 2.204 122.102 119.914 -0.026 0.000 2.531 95 V HA 0.569 4.689 4.120 -0.001 0.000 0.301 95 V C -0.456 175.661 176.094 0.037 0.000 1.034 95 V CA -0.296 62.043 62.300 0.065 0.000 0.865 95 V CB 1.992 33.944 31.823 0.214 0.000 0.995 95 V HN 0.907 nan 8.190 nan 0.000 0.424 96 T N 6.818 121.401 114.554 0.049 0.000 3.155 96 T HA 0.465 4.815 4.350 -0.001 0.000 0.384 96 T C -0.483 174.271 174.700 0.090 0.000 1.351 96 T CA -0.235 61.852 62.100 -0.022 0.000 1.198 96 T CB -0.390 68.446 68.868 -0.053 0.000 1.106 96 T HN 0.470 nan 8.240 nan 0.000 0.564 97 F N 0.302 120.293 119.950 0.068 0.000 2.411 97 F HA 0.734 5.261 4.527 -0.001 0.000 0.324 97 F C 0.392 176.240 175.800 0.081 0.000 1.086 97 F CA -1.504 56.546 58.000 0.083 0.000 1.028 97 F CB 0.511 39.582 39.000 0.118 0.000 1.284 97 F HN 0.104 nan 8.300 nan 0.000 0.501 98 D N 0.037 120.646 120.400 0.348 0.000 2.371 98 D HA 0.077 4.716 4.640 -0.001 0.000 0.242 98 D C 0.068 176.564 176.300 0.327 0.000 1.218 98 D CA 0.096 54.228 54.000 0.219 0.000 0.945 98 D CB 1.858 42.757 40.800 0.165 0.000 1.137 98 D HN 0.511 nan 8.370 nan 0.000 0.464 99 V N 1.126 121.136 119.914 0.161 0.000 3.252 99 V HA 0.152 4.272 4.120 -0.001 0.000 0.320 99 V C 1.641 177.783 176.094 0.080 0.000 1.459 99 V CA 1.030 63.408 62.300 0.129 0.000 1.095 99 V CB 0.119 31.963 31.823 0.035 0.000 0.997 99 V HN 0.670 nan 8.190 nan 0.000 0.469 100 S N 0.284 116.036 115.700 0.086 0.000 2.371 100 S HA -0.066 4.404 4.470 -0.001 0.000 0.221 100 S C 1.812 176.449 174.600 0.062 0.000 1.036 100 S CA 1.063 59.300 58.200 0.063 0.000 0.965 100 S CB -0.259 nan 63.200 nan 0.000 0.845 100 S HN 0.447 nan 8.310 nan 0.000 0.475 101 K N -0.272 120.171 120.400 0.070 0.000 2.362 101 K HA -0.009 4.311 4.320 -0.001 0.000 0.202 101 K C -0.610 175.997 176.600 0.012 0.000 1.045 101 K CA 0.501 56.816 56.287 0.046 0.000 0.936 101 K CB -0.327 32.202 32.500 0.048 0.000 0.747 101 K HN 0.326 nan 8.250 nan 0.000 0.467 102 L N 0.724 121.942 121.223 -0.009 0.000 2.362 102 L HA 0.203 4.543 4.340 -0.001 0.000 0.275 102 L C 0.163 177.078 176.870 0.075 0.000 0.998 102 L CA -0.370 54.430 54.840 -0.067 0.000 0.820 102 L CB 1.983 43.855 42.059 -0.312 0.000 1.270 102 L HN -0.177 nan 8.230 nan 0.000 0.415 103 K N 1.532 122.059 120.400 0.211 0.000 2.760 103 K HA 0.556 4.876 4.320 -0.001 0.000 0.285 103 K C -0.631 176.065 176.600 0.161 0.000 1.016 103 K CA -0.768 55.611 56.287 0.154 0.000 1.087 103 K CB 0.732 33.315 32.500 0.139 0.000 1.427 103 K HN 0.661 nan 8.250 nan 0.000 0.524 104 E N -1.682 118.586 120.200 0.114 0.000 2.263 104 E HA 0.454 4.803 4.350 -0.001 0.000 0.268 104 E C -0.160 176.486 176.600 0.077 0.000 0.884 104 E CA -0.898 55.562 56.400 0.100 0.000 0.766 104 E CB 1.577 31.314 29.700 0.062 0.000 1.196 104 E HN 0.675 nan 8.360 nan 0.000 0.416 105 G N 2.150 110.997 108.800 0.079 0.000 2.143 105 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.175 105 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.175 105 G C -0.241 174.661 174.900 0.003 0.000 1.004 105 G CA 0.026 45.147 45.100 0.035 0.000 0.671 105 G HN 0.606 nan 8.290 nan 0.000 0.512 106 E N -0.366 119.838 120.200 0.006 0.000 2.320 106 E HA 0.725 5.074 4.350 -0.001 0.000 0.264 106 E C -0.357 176.143 176.600 -0.167 0.000 0.923 106 E CA -0.683 55.621 56.400 -0.160 0.000 0.796 106 E CB 1.192 30.772 29.700 -0.200 0.000 1.262 106 E HN 0.113 nan 8.360 nan 0.000 0.428 107 Q N 1.869 121.442 119.800 -0.378 0.000 2.321 107 Q HA 0.324 4.664 4.340 -0.001 0.000 0.270 107 Q C -1.653 174.110 176.000 -0.395 0.000 1.032 107 Q CA -0.630 55.048 55.803 -0.208 0.000 0.784 107 Q CB 1.617 30.280 28.738 -0.124 0.000 1.264 107 Q HN 0.536 nan 8.270 nan 0.000 0.448 108 Y N 1.587 121.893 120.300 0.010 0.000 2.425 108 Y HA 0.494 5.043 4.550 -0.001 0.000 0.344 108 Y C 0.152 176.065 175.900 0.022 0.000 0.969 108 Y CA -0.673 57.439 58.100 0.021 0.000 1.052 108 Y CB 1.798 40.276 38.460 0.030 0.000 1.215 108 Y HN 0.376 nan 8.280 nan 0.000 0.451 109 M N 4.441 124.149 119.600 0.179 0.000 2.578 109 M HA 0.547 5.027 4.480 -0.001 0.000 0.321 109 M C -0.998 175.414 176.300 0.187 0.000 1.182 109 M CA -0.727 54.632 55.300 0.097 0.000 0.965 109 M CB 2.009 34.660 32.600 0.085 0.000 1.694 109 M HN 0.669 nan 8.290 nan 0.000 0.461 110 F N 0.317 120.311 119.950 0.074 0.000 2.613 110 F HA 0.995 5.521 4.527 -0.001 0.000 0.342 110 F C -0.928 174.931 175.800 0.098 0.000 1.066 110 F CA -0.984 56.823 58.000 -0.322 0.000 1.002 110 F CB 1.342 39.923 39.000 -0.697 0.000 1.319 110 F HN 0.595 nan 8.300 nan 0.000 0.495 111 F N -1.489 118.597 119.950 0.227 0.000 3.031 111 F HA 0.507 5.034 4.527 -0.001 0.000 0.326 111 F C -1.623 174.379 175.800 0.337 0.000 1.143 111 F CA -2.036 56.170 58.000 0.343 0.000 0.871 111 F CB 0.552 39.633 39.000 0.136 0.000 1.377 111 F HN 0.840 nan 8.300 nan 0.000 0.462 112 C N 1.215 120.822 119.300 0.512 0.000 2.340 112 C HA 0.661 5.121 4.460 -0.001 0.000 0.323 112 C C 0.911 176.108 174.990 0.345 0.000 1.260 112 C CA 0.477 59.703 59.018 0.347 0.000 1.464 112 C CB 0.570 28.443 27.740 0.222 0.000 2.156 112 C HN 0.939 nan 8.230 nan 0.000 0.476 113 T N 3.097 117.840 114.554 0.315 0.000 3.148 113 T HA 0.102 4.451 4.350 -0.001 0.000 0.253 113 T C 0.319 175.052 174.700 0.056 0.000 1.134 113 T CA -0.039 62.199 62.100 0.230 0.000 1.051 113 T CB -0.378 68.632 68.868 0.237 0.000 0.959 113 T HN 0.701 nan 8.240 nan 0.000 0.525 114 F N 2.714 122.574 119.950 -0.150 0.000 2.553 114 F HA 0.223 4.749 4.527 -0.002 0.000 0.356 114 F C -1.896 173.526 175.800 -0.629 0.000 1.142 114 F CA -2.449 55.219 58.000 -0.554 0.000 1.322 114 F CB 0.639 39.227 39.000 -0.687 0.000 1.126 114 F HN -0.099 nan 8.300 nan 0.000 0.599 115 P HA -0.074 nan 4.420 nan 0.000 0.133 115 P C 0.126 177.428 177.300 0.003 0.000 1.040 115 P CA 2.057 64.962 63.100 -0.326 0.000 0.897 115 P CB -0.683 30.744 31.700 -0.455 0.000 1.563 116 G N -0.958 107.869 108.800 0.044 0.000 2.318 116 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.172 116 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.172 116 G C 0.509 175.538 174.900 0.215 0.000 1.002 116 G CA -0.471 44.703 45.100 0.122 0.000 0.697 116 G HN 0.548 nan 8.290 nan 0.000 0.483 117 H N 0.860 119.982 119.070 0.086 0.000 2.538 117 H HA 0.326 4.881 4.556 -0.001 0.000 0.286 117 H C 1.438 176.810 175.328 0.074 0.000 1.035 117 H CA 0.367 56.451 56.048 0.059 0.000 1.169 117 H CB 0.493 30.289 29.762 0.057 0.000 1.417 117 H HN 0.309 nan 8.280 nan 0.000 0.567 118 S N 0.242 116.037 115.700 0.159 0.000 2.634 118 S HA 0.176 4.646 4.470 -0.001 0.000 0.221 118 S C 1.842 176.483 174.600 0.067 0.000 0.952 118 S CA 0.256 58.532 58.200 0.125 0.000 0.930 118 S CB 0.551 63.768 63.200 0.027 0.000 0.780 118 S HN 0.541 nan 8.310 nan 0.000 0.498 119 A N 1.332 124.194 122.820 0.070 0.000 1.909 119 A HA 0.413 4.732 4.320 -0.001 0.000 0.209 119 A C 1.719 179.331 177.584 0.047 0.000 1.247 119 A CA 0.293 52.352 52.037 0.038 0.000 0.660 119 A CB -0.302 18.717 19.000 0.031 0.000 0.910 119 A HN 0.425 nan 8.150 nan 0.000 0.465 120 L N -0.523 120.734 121.223 0.056 0.000 2.416 120 L HA 0.224 4.563 4.340 -0.001 0.000 0.216 120 L C 0.542 177.476 176.870 0.106 0.000 1.098 120 L CA 0.277 55.149 54.840 0.054 0.000 0.840 120 L CB -0.012 42.056 42.059 0.015 0.000 0.981 120 L HN 0.317 nan 8.230 nan 0.000 0.462 121 M N 1.502 121.185 119.600 0.138 0.000 2.901 121 M HA 0.182 4.662 4.480 -0.001 0.000 0.294 121 M C -0.825 175.743 176.300 0.447 0.000 1.255 121 M CA -0.143 55.325 55.300 0.280 0.000 1.274 121 M CB 0.251 32.845 32.600 -0.009 0.000 1.173 121 M HN -0.118 nan 8.290 nan 0.000 0.525 122 K N -0.498 120.088 120.400 0.311 0.000 2.512 122 K HA 1.019 5.338 4.320 -0.001 0.000 0.263 122 K C -0.520 175.954 176.600 -0.210 0.000 0.966 122 K CA -0.781 55.566 56.287 0.101 0.000 0.851 122 K CB 2.367 34.890 32.500 0.037 0.000 1.395 122 K HN 0.626 nan 8.250 nan 0.000 0.440 123 G N -0.411 107.925 108.800 -0.774 0.000 2.706 123 G HA2 0.726 4.685 3.960 -0.001 0.000 0.307 123 G HA3 0.726 4.685 3.960 -0.001 0.000 0.307 123 G C -0.910 173.500 174.900 -0.816 0.000 1.307 123 G CA -0.059 44.428 45.100 -1.021 0.000 0.790 123 G HN 1.399 nan 8.290 nan 0.000 0.503 124 T N -2.294 111.988 114.554 -0.453 0.000 2.906 124 T HA 0.654 5.003 4.350 -0.001 0.000 0.295 124 T C -1.523 173.240 174.700 0.105 0.000 1.061 124 T CA -0.772 61.246 62.100 -0.137 0.000 1.000 124 T CB 2.021 70.857 68.868 -0.054 0.000 1.103 124 T HN 1.185 nan 8.240 nan 0.000 0.486 125 L N 3.289 124.631 121.223 0.199 0.000 2.377 125 L HA 0.645 4.985 4.340 -0.001 0.000 0.270 125 L C -0.146 176.840 176.870 0.192 0.000 0.991 125 L CA -0.229 54.757 54.840 0.243 0.000 0.851 125 L CB 0.679 42.919 42.059 0.303 0.000 1.218 125 L HN 1.169 nan 8.230 nan 0.000 0.420 126 T N 2.447 117.074 114.554 0.122 0.000 2.952 126 T HA 0.749 5.098 4.350 -0.001 0.000 0.286 126 T C -0.437 174.295 174.700 0.053 0.000 1.024 126 T CA -0.807 61.361 62.100 0.113 0.000 1.029 126 T CB 2.293 71.211 68.868 0.084 0.000 1.094 126 T HN 0.582 nan 8.240 nan 0.000 0.515 127 L N 0.327 121.582 121.223 0.053 0.000 2.385 127 L HA 0.812 5.151 4.340 -0.001 0.000 0.273 127 L C -0.293 176.587 176.870 0.017 0.000 0.990 127 L CA 0.012 54.858 54.840 0.010 0.000 0.821 127 L CB 1.021 43.092 42.059 0.019 0.000 1.279 127 L HN 1.315 nan 8.230 nan 0.000 0.412 128 K N 0.000 120.401 120.400 0.002 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.293 56.287 0.010 0.000 0.838 128 K CB 0.000 nan 32.500 nan 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543