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 1muq_1_E DATA FIRST_RESID 2 DATA SEQUENCE NcPLDWLPMN GLcYKIFNQL KTWEDAEMFc RKYKPGcHLA SFHRYGESLE DATA SEQUENCE IAEYISDYHK GQENVWIGLR DKKKDFSWEW TDRSCTDYLT WDKNQPDHYQ DATA SEQUENCE NKEFcVELVS LTGYRLWNDQ VcESKDAFLc QcKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.447 175.510 -0.105 0.000 1.280 2 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 2 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 3 c N 1.313 119.813 118.600 -0.167 0.000 3.044 3 c HA 0.656 5.226 4.570 -0.000 0.000 0.315 3 c C -2.153 171.682 174.090 -0.426 0.000 1.320 3 c CA -0.954 55.164 56.329 -0.351 0.000 1.582 3 c CB 1.603 43.991 42.510 -0.203 0.000 2.039 3 c HN 0.569 nan 8.230 nan 0.000 0.466 4 P HA 0.123 nan 4.420 nan 0.000 0.266 4 P C 0.414 177.616 177.300 -0.163 0.000 1.195 4 P CA -0.041 62.772 63.100 -0.478 0.000 0.768 4 P CB 0.332 31.619 31.700 -0.688 0.000 0.838 5 L N 2.094 123.268 121.223 -0.082 0.000 2.351 5 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 5 L C 1.398 178.280 176.870 0.020 0.000 1.127 5 L CA 1.835 56.659 54.840 -0.025 0.000 0.786 5 L CB -1.129 40.920 42.059 -0.017 0.000 0.914 5 L HN 0.473 nan 8.230 nan 0.000 0.443 6 D N -3.740 116.717 120.400 0.094 0.000 2.463 6 D HA -0.021 4.619 4.640 -0.000 0.000 0.224 6 D C 0.079 176.386 176.300 0.013 0.000 1.174 6 D CA -0.355 53.685 54.000 0.066 0.000 0.829 6 D CB -0.162 40.687 40.800 0.082 0.000 0.993 6 D HN 0.077 nan 8.370 nan 0.000 0.497 7 W N 0.206 121.369 121.300 -0.228 0.000 2.762 7 W HA 0.518 5.178 4.660 -0.000 0.000 0.355 7 W C -0.481 175.837 176.519 -0.336 0.000 1.124 7 W CA -1.196 55.988 57.345 -0.268 0.000 1.141 7 W CB 0.978 30.308 29.460 -0.216 0.000 1.432 7 W HN -0.204 nan 8.180 nan 0.000 0.586 8 L N 4.697 125.794 121.223 -0.210 0.000 2.255 8 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 8 L C -2.509 174.350 176.870 -0.018 0.000 1.046 8 L CA -2.100 52.553 54.840 -0.311 0.000 0.816 8 L CB 0.377 42.008 42.059 -0.713 0.000 1.197 8 L HN 0.007 nan 8.230 nan 0.000 0.427 9 P HA 0.345 nan 4.420 nan 0.000 0.282 9 P C -1.046 176.275 177.300 0.036 0.000 1.262 9 P CA -0.035 63.083 63.100 0.031 0.000 0.773 9 P CB 0.786 32.479 31.700 -0.012 0.000 0.879 10 M N 3.311 122.981 119.600 0.118 0.000 2.221 10 M HA 0.251 4.730 4.480 -0.000 0.000 0.259 10 M C -0.858 175.507 176.300 0.107 0.000 1.001 10 M CA -0.417 54.924 55.300 0.068 0.000 1.009 10 M CB 1.041 33.605 32.600 -0.059 0.000 1.939 10 M HN 0.226 nan 8.290 nan 0.000 0.477 11 N N 3.520 122.244 118.700 0.039 0.000 2.686 11 N HA -0.201 4.539 4.740 -0.000 0.000 0.261 11 N C 0.695 176.233 175.510 0.046 0.000 1.001 11 N CA 1.812 54.882 53.050 0.033 0.000 0.764 11 N CB -1.084 37.415 38.487 0.020 0.000 0.898 11 N HN 1.217 nan 8.380 nan 0.000 0.544 12 G N -1.967 106.857 108.800 0.039 0.000 2.225 12 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 12 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 12 G C 0.087 175.004 174.900 0.027 0.000 0.988 12 G CA 0.667 45.782 45.100 0.026 0.000 0.625 12 G HN 0.447 nan 8.290 nan 0.000 0.527 13 L N -0.363 120.897 121.223 0.062 0.000 2.271 13 L HA 0.761 5.101 4.340 -0.000 0.000 0.265 13 L C 0.069 176.954 176.870 0.024 0.000 1.013 13 L CA -1.219 53.610 54.840 -0.018 0.000 0.820 13 L CB 2.253 44.214 42.059 -0.164 0.000 1.352 13 L HN 0.200 nan 8.230 nan 0.000 0.443 14 c N 0.059 118.607 118.600 -0.086 0.000 2.408 14 c HA 0.671 5.241 4.570 -0.000 0.000 0.321 14 c C -0.774 173.399 174.090 0.137 0.000 1.245 14 c CA -0.932 55.495 56.329 0.164 0.000 1.523 14 c CB 0.563 43.235 42.510 0.271 0.000 2.178 14 c HN 0.411 nan 8.230 nan 0.000 0.488 15 Y N 0.873 121.343 120.300 0.283 0.000 2.524 15 Y HA 0.737 5.287 4.550 -0.000 0.000 0.344 15 Y C 0.111 175.832 175.900 -0.298 0.000 1.012 15 Y CA -0.904 57.240 58.100 0.074 0.000 1.068 15 Y CB 1.435 39.830 38.460 -0.108 0.000 1.249 15 Y HN 0.583 nan 8.280 nan 0.000 0.468 16 K N 2.361 122.564 120.400 -0.328 0.000 2.571 16 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 16 K C -1.996 174.321 176.600 -0.471 0.000 0.956 16 K CA -0.653 55.201 56.287 -0.721 0.000 0.822 16 K CB 1.330 32.637 32.500 -1.989 0.000 1.286 16 K HN 0.614 nan 8.250 nan 0.000 0.439 17 I N 1.388 121.729 120.570 -0.381 0.000 2.472 17 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 17 I C -0.625 175.042 176.117 -0.750 0.000 1.016 17 I CA -0.077 60.954 61.300 -0.449 0.000 1.348 17 I CB 0.165 37.886 38.000 -0.465 0.000 1.417 17 I HN 0.271 nan 8.210 nan 0.000 0.521 18 F N 3.673 123.196 119.950 -0.712 0.000 2.458 18 F HA 0.463 4.990 4.527 -0.000 0.000 0.336 18 F C 1.268 176.727 175.800 -0.568 0.000 1.114 18 F CA -0.515 57.025 58.000 -0.766 0.000 0.987 18 F CB 1.312 39.493 39.000 -1.365 0.000 1.130 18 F HN 0.437 nan 8.300 nan 0.000 0.458 19 N N 1.510 120.126 118.700 -0.140 0.000 2.467 19 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 19 N C -0.019 175.525 175.510 0.057 0.000 1.106 19 N CA 0.202 53.252 53.050 -0.000 0.000 0.892 19 N CB 0.115 38.598 38.487 -0.006 0.000 0.969 19 N HN 0.699 nan 8.380 nan 0.000 0.454 20 Q N 0.798 120.637 119.800 0.065 0.000 2.361 20 Q HA 0.169 4.509 4.340 -0.000 0.000 0.276 20 Q C -0.112 176.024 176.000 0.227 0.000 1.022 20 Q CA 0.311 56.195 55.803 0.135 0.000 0.898 20 Q CB 1.036 29.848 28.738 0.124 0.000 1.246 20 Q HN 0.178 nan 8.270 nan 0.000 0.410 21 L N 3.286 124.612 121.223 0.171 0.000 2.265 21 L HA 0.392 4.732 4.340 -0.000 0.000 0.288 21 L C 0.062 177.041 176.870 0.182 0.000 1.058 21 L CA -0.080 54.871 54.840 0.185 0.000 0.809 21 L CB 0.469 42.603 42.059 0.126 0.000 1.179 21 L HN 0.521 nan 8.230 nan 0.000 0.429 22 K N 0.878 121.420 120.400 0.238 0.000 2.439 22 K HA 0.530 4.850 4.320 -0.000 0.000 0.260 22 K C -0.490 176.321 176.600 0.351 0.000 1.032 22 K CA -0.890 55.493 56.287 0.161 0.000 0.882 22 K CB 2.143 34.594 32.500 -0.082 0.000 1.420 22 K HN 0.583 nan 8.250 nan 0.000 0.455 23 T N -2.718 111.970 114.554 0.225 0.000 2.849 23 T HA 0.060 4.410 4.350 -0.000 0.000 0.284 23 T C 0.884 175.555 174.700 -0.048 0.000 1.004 23 T CA -0.549 61.729 62.100 0.297 0.000 1.021 23 T CB 0.601 69.561 68.868 0.153 0.000 1.013 23 T HN 0.786 nan 8.240 nan 0.000 0.527 24 W N 1.264 122.100 121.300 -0.773 0.000 2.317 24 W HA -0.188 4.472 4.660 0.000 0.000 0.318 24 W C 2.422 178.590 176.519 -0.585 0.000 1.227 24 W CA 2.001 58.483 57.345 -1.439 0.000 1.269 24 W CB -0.215 28.284 29.460 -1.601 0.000 1.155 24 W HN 1.025 nan 8.180 nan 0.000 0.484 25 E N -0.212 119.925 120.200 -0.105 0.000 2.070 25 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 25 E C 1.667 178.102 176.600 -0.275 0.000 1.004 25 E CA 1.997 58.326 56.400 -0.118 0.000 0.805 25 E CB -0.439 29.297 29.700 0.058 0.000 0.744 25 E HN 0.237 nan 8.360 nan 0.000 0.451 26 D N -0.086 120.180 120.400 -0.223 0.000 2.224 26 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 26 D C 1.742 177.811 176.300 -0.386 0.000 0.965 26 D CA 1.018 54.890 54.000 -0.214 0.000 0.852 26 D CB -0.113 40.616 40.800 -0.118 0.000 0.947 26 D HN 0.312 nan 8.370 nan 0.000 0.494 27 A N 1.145 123.611 122.820 -0.591 0.000 1.873 27 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 27 A C 2.140 179.344 177.584 -0.633 0.000 1.186 27 A CA 1.111 52.578 52.037 -0.950 0.000 0.616 27 A CB -0.258 18.306 19.000 -0.727 0.000 0.823 27 A HN -0.024 nan 8.150 nan 0.000 0.442 28 E N -0.389 119.423 120.200 -0.646 0.000 2.023 28 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 28 E C 2.088 178.526 176.600 -0.269 0.000 1.003 28 E CA 1.350 57.458 56.400 -0.486 0.000 0.809 28 E CB -0.359 28.935 29.700 -0.678 0.000 0.755 28 E HN 0.436 nan 8.360 nan 0.000 0.449 29 M N -0.339 119.112 119.600 -0.248 0.000 2.149 29 M HA -0.142 4.337 4.480 -0.000 0.000 0.261 29 M C 2.284 178.510 176.300 -0.122 0.000 1.064 29 M CA 1.013 56.221 55.300 -0.154 0.000 1.102 29 M CB -1.267 31.262 32.600 -0.119 0.000 1.369 29 M HN 0.098 nan 8.290 nan 0.000 0.408 30 F N 0.317 120.102 119.950 -0.276 0.000 2.134 30 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 30 F C 2.388 178.108 175.800 -0.133 0.000 1.097 30 F CA 1.393 59.263 58.000 -0.217 0.000 1.264 30 F CB -0.348 38.447 39.000 -0.342 0.000 1.001 30 F HN 0.128 nan 8.300 nan 0.000 0.479 31 c N 1.233 119.872 118.600 0.065 0.000 2.453 31 c HA -0.124 4.446 4.570 -0.000 0.000 0.277 31 c C 2.797 176.832 174.090 -0.090 0.000 1.262 31 c CA 0.862 57.224 56.329 0.055 0.000 1.718 31 c CB -1.174 41.388 42.510 0.087 0.000 2.031 31 c HN 0.408 nan 8.230 nan 0.000 0.480 32 R N 1.130 121.523 120.500 -0.178 0.000 2.127 32 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 32 R C 1.628 177.811 176.300 -0.195 0.000 1.134 32 R CA 0.973 56.924 56.100 -0.248 0.000 0.975 32 R CB -0.302 29.861 30.300 -0.228 0.000 0.865 32 R HN 0.518 nan 8.270 nan 0.000 0.447 33 K N -0.334 119.946 120.400 -0.200 0.000 2.404 33 K HA -0.010 4.310 4.320 -0.000 0.000 0.194 33 K C 1.412 177.858 176.600 -0.256 0.000 1.023 33 K CA 0.222 56.378 56.287 -0.218 0.000 1.094 33 K CB -0.149 32.216 32.500 -0.225 0.000 0.841 33 K HN 0.243 nan 8.250 nan 0.000 0.523 34 Y N 2.620 122.695 120.300 -0.374 0.000 2.200 34 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 34 Y C 0.445 176.242 175.900 -0.173 0.000 1.137 34 Y CA 1.233 59.146 58.100 -0.312 0.000 1.163 34 Y CB 0.407 38.760 38.460 -0.177 0.000 0.988 34 Y HN 0.027 nan 8.280 nan 0.000 0.518 35 K N -0.692 119.697 120.400 -0.019 0.000 2.639 35 K HA 0.293 4.613 4.320 -0.000 0.000 0.279 35 K C -3.300 173.200 176.600 -0.167 0.000 0.976 35 K CA -1.668 54.546 56.287 -0.121 0.000 0.861 35 K CB 1.529 33.964 32.500 -0.109 0.000 1.436 35 K HN -0.290 nan 8.250 nan 0.000 0.400 36 P HA 0.094 nan 4.420 nan 0.000 0.267 36 P C 0.409 177.582 177.300 -0.213 0.000 1.209 36 P CA 1.346 64.342 63.100 -0.173 0.000 0.763 36 P CB 0.701 32.322 31.700 -0.132 0.000 0.816 37 G N 1.624 110.299 108.800 -0.208 0.000 2.168 37 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.197 37 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.197 37 G C -0.044 174.725 174.900 -0.219 0.000 0.997 37 G CA -0.336 44.650 45.100 -0.189 0.000 0.658 37 G HN 0.655 nan 8.290 nan 0.000 0.513 38 c N 0.072 118.493 118.600 -0.297 0.000 2.397 38 c HA 0.975 5.545 4.570 -0.000 0.000 0.343 38 c C 0.329 174.174 174.090 -0.407 0.000 1.188 38 c CA -0.476 55.714 56.329 -0.231 0.000 1.992 38 c CB 1.046 43.487 42.510 -0.116 0.000 2.358 38 c HN 0.582 nan 8.230 nan 0.000 0.518 39 H N -1.046 118.022 119.070 -0.004 0.000 2.933 39 H HA 0.502 5.058 4.556 -0.000 0.000 0.310 39 H C -0.873 174.491 175.328 0.060 0.000 1.351 39 H CA -0.815 55.242 56.048 0.015 0.000 1.137 39 H CB 0.630 30.412 29.762 0.034 0.000 1.853 39 H HN 0.481 nan 8.280 nan 0.000 0.539 40 L N 1.271 122.625 121.223 0.218 0.000 2.461 40 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 40 L C 0.562 177.583 176.870 0.252 0.000 1.197 40 L CA -0.444 54.530 54.840 0.222 0.000 0.836 40 L CB 0.438 42.586 42.059 0.147 0.000 1.105 40 L HN 0.700 nan 8.230 nan 0.000 0.477 41 A N 2.436 125.408 122.820 0.253 0.000 2.483 41 A HA 0.366 4.686 4.320 -0.000 0.000 0.238 41 A C 0.204 177.774 177.584 -0.023 0.000 1.070 41 A CA -0.005 52.118 52.037 0.143 0.000 0.770 41 A CB 0.181 19.291 19.000 0.183 0.000 1.008 41 A HN 0.735 nan 8.150 nan 0.000 0.497 42 S N 0.318 115.767 115.700 -0.418 0.000 2.568 42 S HA 0.859 5.329 4.470 -0.000 0.000 0.302 42 S C -0.869 173.076 174.600 -1.091 0.000 1.082 42 S CA -0.587 56.762 58.200 -1.418 0.000 1.009 42 S CB 1.032 63.442 63.200 -1.317 0.000 1.069 42 S HN 0.443 nan 8.310 nan 0.000 0.500 43 F N 0.795 119.972 119.950 -1.289 0.000 2.532 43 F HA 0.545 5.072 4.527 -0.000 0.000 0.321 43 F C 1.081 176.495 175.800 -0.643 0.000 1.089 43 F CA -0.772 56.956 58.000 -0.454 0.000 0.926 43 F CB 1.986 41.164 39.000 0.297 0.000 1.168 43 F HN 0.744 nan 8.300 nan 0.000 0.459 44 H N 1.276 120.339 119.070 -0.013 0.000 3.540 44 H HA 0.247 4.803 4.556 -0.000 0.000 0.259 44 H C -0.303 174.774 175.328 -0.419 0.000 1.197 44 H CA 0.042 56.050 56.048 -0.066 0.000 1.136 44 H CB 0.951 30.706 29.762 -0.012 0.000 1.605 44 H HN 0.514 nan 8.280 nan 0.000 0.657 45 R N -0.663 119.415 120.500 -0.703 0.000 2.710 45 R HA 0.115 4.455 4.340 -0.000 0.000 0.270 45 R C -0.023 175.948 176.300 -0.549 0.000 1.021 45 R CA -0.804 54.944 56.100 -0.587 0.000 0.889 45 R CB 1.021 31.231 30.300 -0.150 0.000 1.243 45 R HN -0.138 nan 8.270 nan 0.000 0.464 46 Y N 1.888 122.048 120.300 -0.233 0.000 2.114 46 Y HA -0.149 4.401 4.550 -0.000 0.000 0.282 46 Y C 2.138 178.055 175.900 0.028 0.000 1.165 46 Y CA 2.828 60.960 58.100 0.054 0.000 1.148 46 Y CB -0.630 37.889 38.460 0.099 0.000 0.972 46 Y HN 0.943 nan 8.280 nan 0.000 0.504 47 G N -0.444 108.370 108.800 0.022 0.000 2.442 47 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 47 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 47 G C 1.489 176.336 174.900 -0.089 0.000 1.141 47 G CA 1.062 46.130 45.100 -0.053 0.000 0.763 47 G HN 0.546 nan 8.290 nan 0.000 0.554 48 E N 0.440 120.586 120.200 -0.089 0.000 2.106 48 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 48 E C 2.851 179.491 176.600 0.067 0.000 0.984 48 E CA 0.937 57.272 56.400 -0.107 0.000 0.806 48 E CB -0.068 29.517 29.700 -0.191 0.000 0.750 48 E HN 0.357 nan 8.360 nan 0.000 0.458 49 S N 1.030 116.841 115.700 0.186 0.000 2.356 49 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 49 S C 2.026 176.680 174.600 0.089 0.000 1.032 49 S CA 0.782 59.152 58.200 0.283 0.000 1.005 49 S CB -0.133 63.199 63.200 0.220 0.000 0.867 49 S HN 0.175 nan 8.310 nan 0.000 0.449 50 L N 0.865 122.032 121.223 -0.093 0.000 2.027 50 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 50 L C 2.687 179.547 176.870 -0.017 0.000 1.074 50 L CA 1.493 56.269 54.840 -0.107 0.000 0.745 50 L CB -0.550 41.377 42.059 -0.220 0.000 0.898 50 L HN 0.293 nan 8.230 nan 0.000 0.433 51 E N 0.603 120.785 120.200 -0.030 0.000 2.051 51 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 51 E C 2.145 178.765 176.600 0.032 0.000 0.991 51 E CA 1.346 57.735 56.400 -0.019 0.000 0.799 51 E CB 0.047 29.699 29.700 -0.081 0.000 0.748 51 E HN 0.210 nan 8.360 nan 0.000 0.449 52 I N 0.956 121.550 120.570 0.041 0.000 2.179 52 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 52 I C 2.419 178.647 176.117 0.185 0.000 1.088 52 I CA 1.434 62.810 61.300 0.127 0.000 1.357 52 I CB -1.705 36.420 38.000 0.207 0.000 1.051 52 I HN 0.232 nan 8.210 nan 0.000 0.409 53 A N 0.306 123.238 122.820 0.188 0.000 1.917 53 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 53 A C 2.388 180.064 177.584 0.153 0.000 1.182 53 A CA 2.179 54.331 52.037 0.192 0.000 0.633 53 A CB -0.769 18.326 19.000 0.158 0.000 0.819 53 A HN 0.555 nan 8.150 nan 0.000 0.448 54 E N -1.734 118.540 120.200 0.123 0.000 2.107 54 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 54 E C 1.855 178.548 176.600 0.154 0.000 0.982 54 E CA 1.158 57.628 56.400 0.117 0.000 0.809 54 E CB -0.323 29.433 29.700 0.092 0.000 0.756 54 E HN 0.782 nan 8.360 nan 0.000 0.459 55 Y N 0.915 121.235 120.300 0.033 0.000 2.181 55 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 55 Y C 1.948 177.883 175.900 0.059 0.000 1.146 55 Y CA 1.716 59.841 58.100 0.042 0.000 1.164 55 Y CB -0.032 38.379 38.460 -0.083 0.000 0.982 55 Y HN 0.010 nan 8.280 nan 0.000 0.515 56 I N -0.327 120.049 120.570 -0.322 0.000 2.315 56 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 56 I C 2.407 178.333 176.117 -0.319 0.000 1.117 56 I CA 1.269 62.235 61.300 -0.556 0.000 1.404 56 I CB -0.498 37.069 38.000 -0.723 0.000 1.071 56 I HN 0.181 nan 8.210 nan 0.000 0.419 57 S N 0.553 116.218 115.700 -0.058 0.000 2.383 57 S HA -0.181 4.288 4.470 -0.000 0.000 0.229 57 S C 1.515 176.118 174.600 0.006 0.000 1.030 57 S CA 1.447 59.702 58.200 0.091 0.000 1.002 57 S CB -0.244 63.041 63.200 0.141 0.000 0.829 57 S HN 0.465 nan 8.310 nan 0.000 0.467 58 D N -0.473 119.915 120.400 -0.020 0.000 2.213 58 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 58 D C 1.007 177.135 176.300 -0.288 0.000 0.961 58 D CA 0.944 54.875 54.000 -0.115 0.000 0.853 58 D CB -0.084 40.675 40.800 -0.068 0.000 0.967 58 D HN 0.452 nan 8.370 nan 0.000 0.496 59 Y N -0.509 119.638 120.300 -0.254 0.000 2.449 59 Y HA 0.092 4.642 4.550 -0.000 0.000 0.254 59 Y C 0.586 176.323 175.900 -0.272 0.000 1.140 59 Y CA -0.403 57.529 58.100 -0.281 0.000 1.272 59 Y CB -0.141 38.088 38.460 -0.385 0.000 1.114 59 Y HN -0.067 nan 8.280 nan 0.000 0.525 60 H N 2.196 121.107 119.070 -0.265 0.000 3.086 60 H HA 0.172 4.728 4.556 -0.000 0.000 0.265 60 H C -0.140 175.093 175.328 -0.159 0.000 1.092 60 H CA -0.445 55.444 56.048 -0.264 0.000 1.487 60 H CB 0.211 29.762 29.762 -0.352 0.000 1.514 60 H HN 0.025 nan 8.280 nan 0.000 0.497 61 K N 4.860 125.038 120.400 -0.371 0.000 2.449 61 K HA 0.298 4.618 4.320 -0.000 0.000 0.237 61 K C 0.162 176.429 176.600 -0.555 0.000 1.265 61 K CA 0.256 56.329 56.287 -0.356 0.000 1.193 61 K CB 0.116 32.504 32.500 -0.186 0.000 1.515 61 K HN 0.899 nan 8.250 nan 0.000 0.259 62 G N 0.260 108.533 108.800 -0.878 0.000 2.393 62 G HA2 0.011 3.971 3.960 -0.000 0.000 0.264 62 G HA3 0.011 3.971 3.960 -0.000 0.000 0.264 62 G C -0.997 173.684 174.900 -0.365 0.000 1.221 62 G CA -0.386 44.312 45.100 -0.671 0.000 0.912 62 G HN 0.292 nan 8.290 nan 0.000 0.483 63 Q N -0.579 119.247 119.800 0.042 0.000 1.921 63 Q HA 0.236 4.575 4.340 -0.000 0.000 0.192 63 Q C -0.328 175.836 176.000 0.274 0.000 0.755 63 Q CA 0.089 56.004 55.803 0.187 0.000 0.904 63 Q CB 0.724 29.495 28.738 0.056 0.000 1.222 63 Q HN 0.475 nan 8.270 nan 0.000 0.417 64 E N 0.983 121.422 120.200 0.399 0.000 2.376 64 E HA 0.189 4.539 4.350 -0.000 0.000 0.254 64 E C -0.383 176.301 176.600 0.139 0.000 1.213 64 E CA -0.133 56.384 56.400 0.195 0.000 0.945 64 E CB 0.505 30.286 29.700 0.135 0.000 1.057 64 E HN 0.178 nan 8.360 nan 0.000 0.479 65 N N -0.486 118.214 118.700 -0.000 0.000 2.445 65 N HA 0.262 5.002 4.740 -0.000 0.000 0.264 65 N C -1.035 174.413 175.510 -0.103 0.000 1.227 65 N CA -0.316 52.727 53.050 -0.011 0.000 0.963 65 N CB 0.949 39.362 38.487 -0.123 0.000 1.188 65 N HN 0.058 nan 8.380 nan 0.000 0.491 66 V N 1.203 121.106 119.914 -0.018 0.000 2.409 66 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 66 V C -0.237 175.944 176.094 0.144 0.000 1.020 66 V CA -0.879 61.408 62.300 -0.021 0.000 0.848 66 V CB 0.623 32.413 31.823 -0.055 0.000 0.990 66 V HN 0.548 nan 8.190 nan 0.000 0.430 67 W N 5.328 126.759 121.300 0.219 0.000 2.137 67 W HA 0.529 5.189 4.660 -0.000 0.000 0.344 67 W C 0.367 177.059 176.519 0.288 0.000 1.286 67 W CA -0.295 57.228 57.345 0.297 0.000 1.240 67 W CB 0.621 30.255 29.460 0.290 0.000 1.141 67 W HN 0.578 nan 8.180 nan 0.000 0.579 68 I N -1.268 119.707 120.570 0.675 0.000 3.279 68 I HA 0.652 4.822 4.170 -0.000 0.000 0.315 68 I C 0.886 177.407 176.117 0.675 0.000 1.187 68 I CA -1.194 60.431 61.300 0.541 0.000 0.953 68 I CB 1.462 39.706 38.000 0.408 0.000 1.279 68 I HN 0.523 nan 8.210 nan 0.000 0.465 69 G N 1.622 110.832 108.800 0.684 0.000 2.882 69 G HA2 0.121 4.081 3.960 -0.000 0.000 0.206 69 G HA3 0.121 4.081 3.960 -0.000 0.000 0.206 69 G C 0.122 175.525 174.900 0.839 0.000 1.155 69 G CA 0.175 45.739 45.100 0.773 0.000 0.800 69 G HN 0.369 nan 8.290 nan 0.000 0.524 70 L N 1.176 122.682 121.223 0.472 0.000 2.276 70 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 70 L C 0.272 177.186 176.870 0.074 0.000 1.061 70 L CA -0.723 54.046 54.840 -0.117 0.000 0.807 70 L CB 0.858 42.436 42.059 -0.802 0.000 1.177 70 L HN 0.253 nan 8.230 nan 0.000 0.429 71 R N 2.801 123.357 120.500 0.092 0.000 2.707 71 R HA 0.330 4.670 4.340 -0.000 0.000 0.272 71 R C -1.622 174.703 176.300 0.040 0.000 1.011 71 R CA -0.691 55.365 56.100 -0.072 0.000 0.893 71 R CB 1.510 31.370 30.300 -0.734 0.000 1.233 71 R HN 0.513 nan 8.270 nan 0.000 0.464 72 D N 2.433 122.750 120.400 -0.140 0.000 2.557 72 D HA 0.174 4.814 4.640 -0.000 0.000 0.236 72 D C 0.841 176.888 176.300 -0.421 0.000 1.154 72 D CA -0.228 53.466 54.000 -0.511 0.000 0.985 72 D CB 0.901 41.088 40.800 -1.023 0.000 1.010 72 D HN 0.615 nan 8.370 nan 0.000 0.516 73 K N 1.550 121.775 120.400 -0.292 0.000 2.059 73 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 73 K C 1.160 177.565 176.600 -0.325 0.000 1.050 73 K CA 1.214 57.348 56.287 -0.255 0.000 0.927 73 K CB 0.266 32.683 32.500 -0.138 0.000 0.714 73 K HN 0.142 nan 8.250 nan 0.000 0.447 74 K N 0.434 120.645 120.400 -0.315 0.000 2.458 74 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 74 K C -0.294 176.052 176.600 -0.423 0.000 1.024 74 K CA 0.187 56.289 56.287 -0.307 0.000 1.108 74 K CB 0.268 32.645 32.500 -0.206 0.000 0.846 74 K HN 0.138 nan 8.250 nan 0.000 0.518 75 K N 1.691 121.716 120.400 -0.626 0.000 3.012 75 K HA -0.167 4.153 4.320 -0.000 0.000 0.259 75 K C -0.487 175.819 176.600 -0.490 0.000 0.989 75 K CA 1.249 57.017 56.287 -0.865 0.000 0.728 75 K CB -1.279 30.494 32.500 -1.212 0.000 1.260 75 K HN 0.440 nan 8.250 nan 0.000 0.480 76 D N -0.450 119.749 120.400 -0.335 0.000 2.837 76 D HA 0.098 4.738 4.640 -0.000 0.000 0.340 76 D C -0.082 176.174 176.300 -0.074 0.000 1.451 76 D CA -0.710 53.199 54.000 -0.152 0.000 0.798 76 D CB -0.598 40.145 40.800 -0.095 0.000 1.169 76 D HN 0.236 nan 8.370 nan 0.000 0.449 77 F N 1.081 120.912 119.950 -0.199 0.000 3.080 77 F HA -0.243 4.284 4.527 -0.000 0.000 0.292 77 F C 0.103 175.632 175.800 -0.453 0.000 0.891 77 F CA 0.751 58.493 58.000 -0.430 0.000 1.086 77 F CB -2.229 36.702 39.000 -0.114 0.000 1.095 77 F HN 0.183 nan 8.300 nan 0.000 0.633 78 S N -1.361 114.061 115.700 -0.463 0.000 2.328 78 S HA 0.498 4.968 4.470 -0.000 0.000 0.204 78 S C -0.574 173.846 174.600 -0.300 0.000 1.475 78 S CA -0.709 57.358 58.200 -0.221 0.000 1.148 78 S CB -0.132 62.991 63.200 -0.127 0.000 1.077 78 S HN 0.298 nan 8.310 nan 0.000 0.479 79 W N 1.973 123.342 121.300 0.115 0.000 2.253 79 W HA 0.450 5.110 4.660 -0.000 0.000 0.322 79 W C 0.639 177.120 176.519 -0.063 0.000 1.342 79 W CA -0.442 56.923 57.345 0.033 0.000 1.218 79 W CB 0.242 29.755 29.460 0.089 0.000 1.205 79 W HN 0.469 nan 8.180 nan 0.000 0.551 80 E N 1.692 121.945 120.200 0.088 0.000 2.266 80 E HA 0.275 4.625 4.350 -0.000 0.000 0.268 80 E C -1.226 175.418 176.600 0.073 0.000 0.879 80 E CA -1.063 55.377 56.400 0.067 0.000 0.762 80 E CB 1.546 31.300 29.700 0.090 0.000 1.199 80 E HN 0.378 nan 8.360 nan 0.000 0.422 81 W N 1.332 122.765 121.300 0.223 0.000 2.261 81 W HA 0.064 4.724 4.660 0.000 0.000 0.323 81 W C 1.773 178.379 176.519 0.145 0.000 1.243 81 W CA -0.243 57.224 57.345 0.203 0.000 1.210 81 W CB 1.110 30.690 29.460 0.200 0.000 1.149 81 W HN 0.650 nan 8.180 nan 0.000 0.562 82 T N -2.629 112.195 114.554 0.451 0.000 2.962 82 T HA -0.234 4.116 4.350 -0.000 0.000 0.270 82 T C 1.020 175.608 174.700 -0.187 0.000 1.088 82 T CA 1.474 63.707 62.100 0.221 0.000 1.127 82 T CB -0.214 68.829 68.868 0.293 0.000 0.883 82 T HN 0.510 nan 8.240 nan 0.000 0.493 83 D N 1.122 121.393 120.400 -0.215 0.000 2.336 83 D HA 0.007 4.647 4.640 -0.000 0.000 0.229 83 D C 0.982 177.193 176.300 -0.149 0.000 1.061 83 D CA -0.236 53.446 54.000 -0.530 0.000 0.875 83 D CB -0.648 40.017 40.800 -0.225 0.000 0.904 83 D HN 0.469 nan 8.370 nan 0.000 0.525 84 R N -0.784 119.733 120.500 0.028 0.000 3.953 84 R HA -0.182 4.157 4.340 -0.000 0.000 0.340 84 R C 0.098 176.494 176.300 0.159 0.000 1.195 84 R CA 0.931 57.096 56.100 0.108 0.000 0.929 84 R CB -2.583 27.743 30.300 0.044 0.000 1.402 84 R HN 0.509 nan 8.270 nan 0.000 0.540 85 S N -1.176 114.654 115.700 0.217 0.000 2.624 85 S HA 0.361 4.831 4.470 -0.000 0.000 0.263 85 S C 0.792 175.639 174.600 0.411 0.000 1.287 85 S CA -0.919 57.405 58.200 0.207 0.000 0.990 85 S CB 1.601 64.888 63.200 0.144 0.000 0.950 85 S HN 0.281 nan 8.310 nan 0.000 0.561 86 C N 1.627 121.119 119.300 0.321 0.000 2.644 86 C HA 0.368 4.828 4.460 -0.000 0.000 0.417 86 C C 1.203 176.600 174.990 0.679 0.000 1.304 86 C CA -0.200 59.057 59.018 0.398 0.000 2.035 86 C CB -0.103 27.776 27.740 0.231 0.000 2.673 86 C HN 0.903 nan 8.230 nan 0.000 0.602 87 T N 3.325 118.198 114.554 0.531 0.000 3.945 87 T HA 0.089 4.439 4.350 -0.000 0.000 0.306 87 T C 0.579 175.545 174.700 0.444 0.000 1.475 87 T CA 0.105 62.515 62.100 0.518 0.000 1.177 87 T CB -0.522 68.516 68.868 0.283 0.000 1.272 87 T HN 0.829 nan 8.240 nan 0.000 0.930 88 D N 0.302 121.024 120.400 0.536 0.000 2.395 88 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 88 D C -0.098 176.478 176.300 0.461 0.000 1.110 88 D CA -0.356 53.891 54.000 0.410 0.000 0.835 88 D CB 0.057 41.068 40.800 0.352 0.000 0.965 88 D HN 0.499 nan 8.370 nan 0.000 0.505 89 Y N 0.364 120.880 120.300 0.359 0.000 2.358 89 Y HA 0.478 5.028 4.550 -0.000 0.000 0.324 89 Y C -2.231 173.776 175.900 0.179 0.000 1.123 89 Y CA -1.005 57.246 58.100 0.251 0.000 1.067 89 Y CB 1.180 39.820 38.460 0.300 0.000 1.230 89 Y HN -0.136 nan 8.280 nan 0.000 0.429 90 L N 5.423 126.261 121.223 -0.641 0.000 2.410 90 L HA 0.545 4.885 4.340 -0.000 0.000 0.270 90 L C -0.422 175.560 176.870 -1.481 0.000 0.983 90 L CA -0.807 53.412 54.840 -1.035 0.000 0.822 90 L CB 2.556 44.296 42.059 -0.531 0.000 1.285 90 L HN 0.690 nan 8.230 nan 0.000 0.409 91 T N 1.868 115.058 114.554 -2.273 0.000 3.466 91 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 91 T C -0.778 173.131 174.700 -1.319 0.000 1.640 91 T CA -0.286 60.883 62.100 -1.551 0.000 1.631 91 T CB -0.194 67.878 68.868 -1.326 0.000 0.928 91 T HN 0.368 nan 8.240 nan 0.000 0.688 92 W N 2.308 123.193 121.300 -0.691 0.000 2.190 92 W HA 0.344 5.004 4.660 0.000 0.000 0.330 92 W C 0.962 177.324 176.519 -0.262 0.000 1.299 92 W CA -0.704 56.418 57.345 -0.371 0.000 1.215 92 W CB 0.424 29.724 29.460 -0.268 0.000 1.147 92 W HN 0.419 nan 8.180 nan 0.000 0.563 93 D N 1.855 122.349 120.400 0.156 0.000 2.384 93 D HA 0.012 4.652 4.640 -0.000 0.000 0.244 93 D C -0.322 175.991 176.300 0.022 0.000 1.251 93 D CA -0.250 53.777 54.000 0.046 0.000 0.961 93 D CB 0.632 41.465 40.800 0.055 0.000 1.116 93 D HN 0.205 nan 8.370 nan 0.000 0.484 94 K N 0.871 121.261 120.400 -0.016 0.000 2.472 94 K HA -0.050 4.270 4.320 -0.000 0.000 0.280 94 K C -0.059 176.511 176.600 -0.050 0.000 1.028 94 K CA 0.473 56.739 56.287 -0.035 0.000 1.045 94 K CB -0.296 32.180 32.500 -0.039 0.000 0.902 94 K HN 0.560 nan 8.250 nan 0.000 0.478 95 N N 1.815 120.474 118.700 -0.068 0.000 2.800 95 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 95 N C -1.070 174.366 175.510 -0.123 0.000 1.078 95 N CA 0.490 53.486 53.050 -0.089 0.000 0.804 95 N CB -0.409 38.035 38.487 -0.072 0.000 1.135 95 N HN 0.615 nan 8.380 nan 0.000 0.565 96 Q N -0.211 119.498 119.800 -0.152 0.000 2.399 96 Q HA 0.519 4.859 4.340 -0.000 0.000 0.276 96 Q C -2.461 173.144 176.000 -0.659 0.000 1.098 96 Q CA -1.511 54.131 55.803 -0.268 0.000 0.827 96 Q CB 1.881 30.563 28.738 -0.093 0.000 1.386 96 Q HN 0.013 nan 8.270 nan 0.000 0.443 97 P HA 0.148 nan 4.420 nan 0.000 0.276 97 P C -0.421 176.760 177.300 -0.197 0.000 1.244 97 P CA -0.075 62.583 63.100 -0.736 0.000 0.801 97 P CB 0.955 32.047 31.700 -1.013 0.000 1.006 98 D N -1.983 118.449 120.400 0.052 0.000 2.525 98 D HA -0.018 4.621 4.640 -0.000 0.000 0.231 98 D C 0.283 176.789 176.300 0.342 0.000 1.216 98 D CA -0.214 53.891 54.000 0.173 0.000 0.813 98 D CB -1.235 39.623 40.800 0.097 0.000 1.108 98 D HN 0.595 nan 8.370 nan 0.000 0.524 99 H N 0.088 119.281 119.070 0.205 0.000 2.655 99 H HA -0.258 4.298 4.556 -0.000 0.000 0.313 99 H C -0.661 174.678 175.328 0.019 0.000 1.141 99 H CA 0.148 56.193 56.048 -0.004 0.000 1.138 99 H CB -2.003 27.702 29.762 -0.094 0.000 1.446 99 H HN 0.387 nan 8.280 nan 0.000 0.415 100 Y N 1.726 122.052 120.300 0.045 0.000 2.944 100 Y HA -0.251 4.299 4.550 -0.000 0.000 0.340 100 Y C 1.332 177.208 175.900 -0.040 0.000 1.275 100 Y CA 1.213 59.316 58.100 0.005 0.000 1.590 100 Y CB 0.309 38.767 38.460 -0.003 0.000 1.218 100 Y HN 0.490 nan 8.280 nan 0.000 0.576 101 Q N 3.374 122.920 119.800 -0.423 0.000 2.422 101 Q HA -0.557 3.783 4.340 -0.000 0.000 0.245 101 Q C 0.419 176.306 176.000 -0.189 0.000 0.922 101 Q CA 0.949 56.524 55.803 -0.381 0.000 1.192 101 Q CB -1.556 26.876 28.738 -0.509 0.000 1.641 101 Q HN 0.941 nan 8.270 nan 0.000 0.552 102 N N -0.059 118.567 118.700 -0.125 0.000 2.721 102 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 102 N C -0.106 175.280 175.510 -0.207 0.000 1.072 102 N CA 1.825 54.817 53.050 -0.096 0.000 0.710 102 N CB -0.285 38.202 38.487 -0.001 0.000 0.993 102 N HN 0.605 nan 8.380 nan 0.000 0.547 103 K N -0.294 119.836 120.400 -0.450 0.000 2.521 103 K HA 0.145 4.465 4.320 -0.000 0.000 0.213 103 K C -0.503 175.588 176.600 -0.847 0.000 1.223 103 K CA -0.090 55.901 56.287 -0.494 0.000 1.013 103 K CB 0.629 33.019 32.500 -0.183 0.000 1.017 103 K HN 0.241 nan 8.250 nan 0.000 0.591 104 E N 0.779 120.434 120.200 -0.909 0.000 2.081 104 E HA 0.196 4.546 4.350 -0.000 0.000 0.281 104 E C -0.618 175.528 176.600 -0.756 0.000 0.986 104 E CA -0.191 55.876 56.400 -0.556 0.000 0.796 104 E CB 0.452 30.102 29.700 -0.083 0.000 1.085 104 E HN 0.139 nan 8.360 nan 0.000 0.398 105 F N 0.434 120.408 119.950 0.041 0.000 2.838 105 F HA 0.242 4.769 4.527 -0.000 0.000 0.329 105 F C 0.232 176.039 175.800 0.012 0.000 1.116 105 F CA -0.519 57.476 58.000 -0.008 0.000 1.155 105 F CB 0.835 39.675 39.000 -0.267 0.000 1.106 105 F HN 0.302 nan 8.300 nan 0.000 0.538 106 c N 1.199 119.839 118.600 0.066 0.000 2.507 106 c HA 0.761 5.331 4.570 -0.000 0.000 0.319 106 c C 0.285 174.494 174.090 0.199 0.000 1.208 106 c CA -1.058 55.102 56.329 -0.282 0.000 1.619 106 c CB 1.690 43.661 42.510 -0.899 0.000 2.230 106 c HN -0.015 nan 8.230 nan 0.000 0.492 107 V N 3.071 123.101 119.914 0.193 0.000 2.532 107 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 107 V C -0.034 176.350 176.094 0.483 0.000 1.041 107 V CA -0.272 62.199 62.300 0.285 0.000 0.926 107 V CB 1.537 33.338 31.823 -0.038 0.000 0.992 107 V HN 1.010 nan 8.190 nan 0.000 0.457 108 E N 3.922 124.312 120.200 0.317 0.000 2.367 108 E HA 0.633 4.983 4.350 -0.000 0.000 0.273 108 E C -1.558 175.105 176.600 0.104 0.000 0.903 108 E CA -1.027 55.504 56.400 0.219 0.000 0.764 108 E CB 2.173 31.862 29.700 -0.018 0.000 1.252 108 E HN 0.456 nan 8.360 nan 0.000 0.446 109 L N 2.040 123.329 121.223 0.109 0.000 2.319 109 L HA 0.259 4.599 4.340 -0.000 0.000 0.280 109 L C -0.296 176.657 176.870 0.138 0.000 1.099 109 L CA -1.093 53.850 54.840 0.171 0.000 0.828 109 L CB 1.253 43.469 42.059 0.262 0.000 1.150 109 L HN 0.435 nan 8.230 nan 0.000 0.442 110 V N 3.151 123.104 119.914 0.066 0.000 2.427 110 V HA -0.037 4.083 4.120 -0.000 0.000 0.268 110 V C 1.305 177.213 176.094 -0.310 0.000 1.046 110 V CA 0.332 62.591 62.300 -0.069 0.000 0.970 110 V CB 1.121 32.923 31.823 -0.036 0.000 1.001 110 V HN 0.999 nan 8.190 nan 0.000 0.476 111 S N 4.785 120.224 115.700 -0.435 0.000 2.372 111 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 111 S C 1.708 175.987 174.600 -0.537 0.000 1.044 111 S CA 1.840 59.548 58.200 -0.820 0.000 1.050 111 S CB -0.262 62.728 63.200 -0.350 0.000 0.901 111 S HN 0.698 nan 8.310 nan 0.000 0.447 112 L N 0.991 122.048 121.223 -0.278 0.000 2.265 112 L HA -0.066 4.274 4.340 -0.000 0.000 0.215 112 L C 2.371 179.145 176.870 -0.159 0.000 1.117 112 L CA 1.571 56.303 54.840 -0.179 0.000 0.782 112 L CB -0.863 41.127 42.059 -0.115 0.000 0.914 112 L HN 0.569 nan 8.230 nan 0.000 0.441 113 T N -4.070 110.377 114.554 -0.178 0.000 3.144 113 T HA 0.254 4.604 4.350 -0.000 0.000 0.249 113 T C 1.304 175.934 174.700 -0.116 0.000 1.089 113 T CA 0.326 62.358 62.100 -0.114 0.000 0.989 113 T CB 0.453 69.277 68.868 -0.073 0.000 0.992 113 T HN 0.425 nan 8.240 nan 0.000 0.540 114 G N 1.363 110.034 108.800 -0.214 0.000 2.160 114 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 114 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 114 G C 0.315 175.215 174.900 0.001 0.000 1.022 114 G CA -0.088 44.937 45.100 -0.125 0.000 0.741 114 G HN 0.684 nan 8.290 nan 0.000 0.508 115 Y N -2.832 117.477 120.300 0.015 0.000 4.177 115 Y HA -0.324 4.226 4.550 0.000 0.000 0.227 115 Y C 1.960 177.893 175.900 0.055 0.000 1.154 115 Y CA 1.544 59.661 58.100 0.029 0.000 1.887 115 Y CB -1.549 36.922 38.460 0.017 0.000 1.594 115 Y HN 0.559 nan 8.280 nan 0.000 0.668 116 R N -0.253 120.310 120.500 0.105 0.000 2.206 116 R HA 0.299 4.639 4.340 -0.000 0.000 0.198 116 R C 0.333 176.637 176.300 0.006 0.000 0.986 116 R CA 0.401 56.539 56.100 0.064 0.000 1.029 116 R CB 0.482 30.787 30.300 0.009 0.000 0.966 116 R HN 0.211 nan 8.270 nan 0.000 0.487 117 L N 0.570 121.801 121.223 0.014 0.000 2.330 117 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 117 L C -0.687 176.300 176.870 0.196 0.000 1.013 117 L CA -1.105 53.704 54.840 -0.053 0.000 0.816 117 L CB 1.149 43.169 42.059 -0.066 0.000 1.287 117 L HN -0.103 nan 8.230 nan 0.000 0.435 118 W N 0.745 121.972 121.300 -0.122 0.000 2.497 118 W HA 0.509 5.169 4.660 -0.000 0.000 0.359 118 W C -0.165 176.458 176.519 0.175 0.000 1.131 118 W CA -1.037 56.261 57.345 -0.079 0.000 1.280 118 W CB 0.656 29.863 29.460 -0.422 0.000 1.319 118 W HN 0.374 nan 8.180 nan 0.000 0.626 119 N N 1.062 120.034 118.700 0.453 0.000 2.324 119 N HA 0.147 4.887 4.740 -0.000 0.000 0.285 119 N C -1.501 174.213 175.510 0.340 0.000 1.076 119 N CA -0.451 52.804 53.050 0.343 0.000 0.864 119 N CB 1.377 39.957 38.487 0.155 0.000 1.632 119 N HN 0.327 nan 8.380 nan 0.000 0.478 120 D N 1.072 121.615 120.400 0.239 0.000 2.304 120 D HA 0.345 4.984 4.640 -0.000 0.000 0.247 120 D C -0.370 176.060 176.300 0.217 0.000 1.089 120 D CA 0.024 54.170 54.000 0.244 0.000 0.910 120 D CB 1.616 42.572 40.800 0.260 0.000 1.199 120 D HN 0.525 nan 8.370 nan 0.000 0.426 121 Q N 0.701 120.663 119.800 0.270 0.000 2.553 121 Q HA 0.408 4.748 4.340 -0.000 0.000 0.293 121 Q C -1.622 174.531 176.000 0.255 0.000 1.038 121 Q CA -0.999 54.955 55.803 0.251 0.000 0.777 121 Q CB 1.835 30.739 28.738 0.277 0.000 1.487 121 Q HN 0.313 nan 8.270 nan 0.000 0.426 122 V N 2.490 122.534 119.914 0.215 0.000 2.493 122 V HA -0.045 4.075 4.120 -0.000 0.000 0.292 122 V C 0.949 177.248 176.094 0.342 0.000 1.016 122 V CA 0.201 62.601 62.300 0.167 0.000 1.097 122 V CB 0.283 32.190 31.823 0.141 0.000 0.947 122 V HN 1.024 nan 8.190 nan 0.000 0.479 123 c N 3.170 121.882 118.600 0.187 0.000 2.419 123 c HA -0.051 4.519 4.570 -0.000 0.000 0.283 123 c C 2.123 176.356 174.090 0.238 0.000 1.373 123 c CA 0.105 56.504 56.329 0.117 0.000 1.781 123 c CB -0.984 41.522 42.510 -0.007 0.000 1.886 123 c HN 0.892 nan 8.230 nan 0.000 0.520 124 E N 1.268 121.610 120.200 0.236 0.000 2.481 124 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 124 E C 0.848 177.620 176.600 0.286 0.000 1.047 124 E CA 0.200 56.730 56.400 0.218 0.000 0.867 124 E CB -0.126 29.659 29.700 0.142 0.000 0.858 124 E HN 0.543 nan 8.360 nan 0.000 0.513 125 S N 1.794 117.737 115.700 0.405 0.000 2.579 125 S HA 0.136 4.606 4.470 -0.000 0.000 0.275 125 S C 0.442 175.289 174.600 0.410 0.000 1.345 125 S CA -0.172 58.229 58.200 0.335 0.000 1.031 125 S CB 0.855 64.206 63.200 0.252 0.000 0.892 125 S HN -0.060 nan 8.310 nan 0.000 0.529 126 K N 3.048 123.575 120.400 0.211 0.000 2.263 126 K HA 0.514 4.834 4.320 -0.000 0.000 0.272 126 K C -0.939 175.681 176.600 0.033 0.000 1.033 126 K CA -0.474 55.933 56.287 0.199 0.000 0.884 126 K CB 0.926 33.512 32.500 0.143 0.000 1.107 126 K HN 0.497 nan 8.250 nan 0.000 0.460 127 D N 0.186 120.570 120.400 -0.028 0.000 2.566 127 D HA 0.494 5.134 4.640 -0.000 0.000 0.254 127 D C -0.398 175.929 176.300 0.045 0.000 1.090 127 D CA -0.604 53.249 54.000 -0.245 0.000 1.034 127 D CB 1.524 41.754 40.800 -0.951 0.000 1.434 127 D HN 0.444 nan 8.370 nan 0.000 0.509 128 A N -0.213 122.619 122.820 0.020 0.000 2.259 128 A HA 0.715 5.034 4.320 -0.000 0.000 0.278 128 A C -0.723 177.013 177.584 0.253 0.000 1.107 128 A CA -0.168 51.935 52.037 0.111 0.000 0.828 128 A CB 0.076 19.014 19.000 -0.104 0.000 1.111 128 A HN 0.473 nan 8.150 nan 0.000 0.498 129 F N -2.215 117.786 119.950 0.086 0.000 2.613 129 F HA 0.654 5.181 4.527 -0.000 0.000 0.310 129 F C -1.221 174.685 175.800 0.177 0.000 1.085 129 F CA -1.327 56.779 58.000 0.177 0.000 0.945 129 F CB 1.436 40.565 39.000 0.216 0.000 1.298 129 F HN 0.421 nan 8.300 nan 0.000 0.455 130 L N 3.386 124.791 121.223 0.302 0.000 2.276 130 L HA 0.507 4.847 4.340 -0.000 0.000 0.286 130 L C -0.910 176.156 176.870 0.327 0.000 1.024 130 L CA -0.430 54.546 54.840 0.226 0.000 0.826 130 L CB 0.729 42.936 42.059 0.247 0.000 1.211 130 L HN 0.908 nan 8.230 nan 0.000 0.422 131 c N 3.015 121.809 118.600 0.324 0.000 2.362 131 c HA 0.437 5.007 4.570 -0.000 0.000 0.363 131 c C 0.218 174.440 174.090 0.219 0.000 1.220 131 c CA -0.415 56.109 56.329 0.325 0.000 2.379 131 c CB 1.417 44.179 42.510 0.419 0.000 2.351 131 c HN 0.731 nan 8.230 nan 0.000 0.582 132 Q N 0.904 120.778 119.800 0.123 0.000 2.263 132 Q HA 0.573 4.913 4.340 -0.000 0.000 0.266 132 Q C -1.685 174.264 176.000 -0.085 0.000 1.002 132 Q CA -0.216 55.472 55.803 -0.192 0.000 0.790 132 Q CB 1.430 29.954 28.738 -0.355 0.000 1.272 132 Q HN 0.905 nan 8.270 nan 0.000 0.435 133 c N 2.721 121.258 118.600 -0.105 0.000 2.779 133 c HA 0.645 5.215 4.570 -0.000 0.000 0.314 133 c C -0.865 173.035 174.090 -0.316 0.000 1.231 133 c CA -0.819 55.333 56.329 -0.295 0.000 1.652 133 c CB 2.044 44.143 42.510 -0.685 0.000 2.198 133 c HN 0.822 nan 8.230 nan 0.000 0.483 134 K N 0.676 120.848 120.400 -0.379 0.000 2.244 134 K HA 0.719 5.039 4.320 -0.000 0.000 0.260 134 K C -1.165 175.194 176.600 -0.402 0.000 0.951 134 K CA 0.025 56.174 56.287 -0.231 0.000 0.826 134 K CB 1.086 33.495 32.500 -0.151 0.000 1.108 134 K HN 0.440 nan 8.250 nan 0.000 0.433 135 F N 0.000 119.849 119.950 -0.168 0.000 2.286 135 F HA 0.000 4.527 4.527 0.000 0.000 0.279 135 F CA 0.000 57.898 58.000 -0.170 0.000 1.383 135 F CB 0.000 38.864 39.000 -0.226 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574