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 3ll2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.549 174.600 -0.085 0.000 1.055 1 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 1 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 2 S N -0.327 115.312 115.700 -0.101 0.000 2.705 2 S HA 0.966 5.438 4.470 0.003 0.000 0.280 2 S C -0.337 174.146 174.600 -0.195 0.000 1.174 2 S CA -0.005 58.095 58.200 -0.167 0.000 0.823 2 S CB 1.337 64.462 63.200 -0.125 0.000 1.162 2 S HN 1.724 nan 8.310 nan 0.000 0.487 3 T N -0.830 113.505 114.554 -0.365 0.000 2.654 3 T HA 0.787 5.139 4.350 0.003 0.000 0.289 3 T C -1.881 172.550 174.700 -0.449 0.000 1.062 3 T CA -0.304 61.566 62.100 -0.383 0.000 1.041 3 T CB 1.183 69.767 68.868 -0.473 0.000 1.417 3 T HN 1.258 nan 8.240 nan 0.000 0.510 4 H N -0.690 118.052 119.070 -0.547 0.000 3.017 4 H HA 0.808 5.366 4.556 0.002 0.000 0.346 4 H C -0.985 174.202 175.328 -0.236 0.000 1.286 4 H CA -1.121 54.606 56.048 -0.533 0.000 1.120 4 H CB 1.421 30.477 29.762 -1.176 0.000 1.860 4 H HN 0.646 nan 8.280 nan 0.000 0.542 5 R N 1.645 122.046 120.500 -0.165 0.000 2.604 5 R HA 0.352 4.693 4.340 0.003 0.000 0.281 5 R C -1.618 174.520 176.300 -0.271 0.000 1.020 5 R CA -1.023 54.892 56.100 -0.308 0.000 0.899 5 R CB 2.019 32.193 30.300 -0.210 0.000 1.205 5 R HN 0.796 nan 8.270 nan 0.000 0.450 6 K N 3.802 123.963 120.400 -0.399 0.000 2.138 6 K HA 0.444 4.766 4.320 0.003 0.000 0.263 6 K C -1.533 174.823 176.600 -0.408 0.000 0.965 6 K CA -0.361 55.805 56.287 -0.201 0.000 0.868 6 K CB 0.844 33.276 32.500 -0.112 0.000 1.083 6 K HN 0.366 nan 8.250 nan 0.000 0.443 7 F N 1.465 121.409 119.950 -0.010 0.000 2.565 7 F HA 0.592 5.120 4.527 0.002 0.000 0.313 7 F C 0.636 176.446 175.800 0.016 0.000 1.091 7 F CA -0.046 57.954 58.000 0.001 0.000 0.915 7 F CB 2.456 41.465 39.000 0.014 0.000 1.208 7 F HN 0.858 nan 8.300 nan 0.000 0.453 8 G N 0.815 109.719 108.800 0.174 0.000 2.447 8 G HA2 0.325 4.286 3.960 0.003 0.000 0.220 8 G HA3 0.325 4.286 3.960 0.003 0.000 0.220 8 G C -0.398 174.536 174.900 0.057 0.000 1.261 8 G CA -0.522 44.649 45.100 0.119 0.000 1.000 8 G HN 1.175 nan 8.290 nan 0.000 0.515 9 G N -1.632 107.200 108.800 0.053 0.000 2.671 9 G HA2 0.680 4.641 3.960 0.003 0.000 0.275 9 G HA3 0.680 4.641 3.960 0.003 0.000 0.275 9 G C 1.265 176.189 174.900 0.041 0.000 1.368 9 G CA 1.110 46.220 45.100 0.017 0.000 1.044 9 G HN 2.006 nan 8.290 nan 0.000 0.543 10 S N -1.505 114.214 115.700 0.031 0.000 2.540 10 S HA 0.346 4.817 4.470 0.003 0.000 0.218 10 S C 1.131 175.765 174.600 0.056 0.000 0.977 10 S CA 0.337 58.557 58.200 0.034 0.000 0.918 10 S CB 0.139 63.349 63.200 0.017 0.000 0.806 10 S HN 0.847 nan 8.310 nan 0.000 0.496 11 G N 0.238 109.092 108.800 0.089 0.000 2.525 11 G HA2 0.590 4.552 3.960 0.003 0.000 0.287 11 G HA3 0.590 4.552 3.960 0.003 0.000 0.287 11 G C 0.461 175.428 174.900 0.112 0.000 1.350 11 G CA -0.203 44.961 45.100 0.107 0.000 1.039 11 G HN 1.311 nan 8.290 nan 0.000 0.513 12 G N -1.762 107.103 108.800 0.108 0.000 2.781 12 G HA2 0.111 4.072 3.960 0.003 0.000 0.683 12 G HA3 0.111 4.072 3.960 0.003 0.000 0.683 12 G C -0.120 174.840 174.900 0.100 0.000 1.390 12 G CA -0.045 45.123 45.100 0.113 0.000 0.850 12 G HN 1.230 nan 8.290 nan 0.000 0.557 13 S N 2.362 118.135 115.700 0.120 0.000 2.475 13 S HA 0.612 5.084 4.470 0.003 0.000 0.281 13 S C -1.960 172.725 174.600 0.141 0.000 1.198 13 S CA -0.673 57.596 58.200 0.115 0.000 1.063 13 S CB 1.597 64.871 63.200 0.122 0.000 0.972 13 S HN 0.615 nan 8.310 nan 0.000 0.486 14 P HA 0.254 nan 4.420 nan 0.000 0.269 14 P C -0.585 176.760 177.300 0.075 0.000 1.209 14 P CA -0.120 62.981 63.100 0.001 0.000 0.776 14 P CB 0.335 32.015 31.700 -0.032 0.000 0.876 15 F N -1.119 118.794 119.950 -0.063 0.000 3.012 15 F HA 0.748 5.276 4.527 0.002 0.000 0.346 15 F C 0.491 176.201 175.800 -0.149 0.000 1.239 15 F CA -0.563 57.353 58.000 -0.139 0.000 1.028 15 F CB 0.505 39.268 39.000 -0.394 0.000 1.497 15 F HN 0.249 nan 8.300 nan 0.000 0.521 16 S N -1.715 114.048 115.700 0.104 0.000 2.702 16 S HA 0.644 5.116 4.470 0.003 0.000 0.257 16 S C 0.004 174.624 174.600 0.032 0.000 0.981 16 S CA 0.104 58.339 58.200 0.059 0.000 1.414 16 S CB -0.039 63.203 63.200 0.070 0.000 1.239 16 S HN 1.985 nan 8.310 nan 0.000 0.676 17 G N 0.659 109.477 108.800 0.030 0.000 2.320 17 G HA2 0.471 4.432 3.960 0.003 0.000 0.296 17 G HA3 0.471 4.432 3.960 0.003 0.000 0.296 17 G C -1.829 173.061 174.900 -0.015 0.000 1.306 17 G CA -0.764 44.336 45.100 -0.000 0.000 0.836 17 G HN 0.414 nan 8.290 nan 0.000 0.517 18 L N 1.357 122.538 121.223 -0.070 0.000 2.861 18 L HA 0.294 4.636 4.340 0.003 0.000 0.290 18 L C 1.247 178.023 176.870 -0.158 0.000 1.346 18 L CA -0.297 54.434 54.840 -0.182 0.000 0.779 18 L CB 1.138 42.965 42.059 -0.386 0.000 1.143 18 L HN 0.452 nan 8.230 nan 0.000 0.548 19 S N -0.421 115.318 115.700 0.066 0.000 2.439 19 S HA 0.099 4.571 4.470 0.003 0.000 0.224 19 S C 0.747 175.590 174.600 0.405 0.000 1.029 19 S CA 0.529 58.852 58.200 0.206 0.000 0.946 19 S CB 0.308 63.582 63.200 0.124 0.000 0.797 19 S HN 0.621 nan 8.310 nan 0.000 0.504 20 S N 0.009 115.909 115.700 0.334 0.000 2.550 20 S HA 0.737 5.208 4.470 0.003 0.000 0.270 20 S C -1.286 173.467 174.600 0.256 0.000 1.145 20 S CA -0.937 57.452 58.200 0.316 0.000 0.852 20 S CB 1.326 64.624 63.200 0.164 0.000 1.119 20 S HN 0.167 nan 8.310 nan 0.000 0.465 21 I N 1.226 121.920 120.570 0.208 0.000 2.619 21 I HA 0.780 4.951 4.170 0.003 0.000 0.292 21 I C -0.163 175.940 176.117 -0.024 0.000 1.100 21 I CA -0.794 60.545 61.300 0.064 0.000 1.043 21 I CB 2.064 40.066 38.000 0.004 0.000 1.239 21 I HN 1.050 nan 8.210 nan 0.000 0.420 22 A N 5.025 127.868 122.820 0.038 0.000 2.532 22 A HA 0.967 5.288 4.320 0.003 0.000 0.290 22 A C -1.066 176.600 177.584 0.137 0.000 1.143 22 A CA -0.633 51.483 52.037 0.131 0.000 0.728 22 A CB 2.132 21.187 19.000 0.092 0.000 1.317 22 A HN 0.664 nan 8.150 nan 0.000 0.414 23 V N -2.126 117.870 119.914 0.138 0.000 3.078 23 V HA 0.796 4.918 4.120 0.003 0.000 0.311 23 V C -0.744 175.328 176.094 -0.037 0.000 1.138 23 V CA -1.133 61.202 62.300 0.057 0.000 1.007 23 V CB 1.823 33.730 31.823 0.139 0.000 1.045 23 V HN 0.911 nan 8.190 nan 0.000 0.432 24 R N 1.817 122.303 120.500 -0.023 0.000 2.460 24 R HA 0.826 5.167 4.340 0.003 0.000 0.303 24 R C -0.462 175.850 176.300 0.020 0.000 0.968 24 R CA -0.112 55.987 56.100 -0.002 0.000 0.889 24 R CB 1.865 32.195 30.300 0.050 0.000 1.123 24 R HN 1.130 nan 8.270 nan 0.000 0.455 25 S N 0.132 115.837 115.700 0.009 0.000 2.550 25 S HA 0.782 5.254 4.470 0.003 0.000 0.270 25 S C -0.306 174.301 174.600 0.012 0.000 1.145 25 S CA -0.459 57.760 58.200 0.031 0.000 0.852 25 S CB 2.381 65.617 63.200 0.059 0.000 1.119 25 S HN 0.684 nan 8.310 nan 0.000 0.465 26 G N 0.751 109.541 108.800 -0.016 0.000 3.341 26 G HA2 0.395 4.356 3.960 0.003 0.000 0.186 26 G HA3 0.395 4.356 3.960 0.003 0.000 0.186 26 G C 0.688 175.512 174.900 -0.126 0.000 1.430 26 G CA 0.242 45.305 45.100 -0.062 0.000 0.961 26 G HN 0.699 nan 8.290 nan 0.000 0.767 27 S N -0.170 115.365 115.700 -0.274 0.000 2.402 27 S HA 0.183 4.655 4.470 0.003 0.000 0.229 27 S C 0.255 174.591 174.600 -0.439 0.000 1.021 27 S CA 1.196 59.131 58.200 -0.441 0.000 0.974 27 S CB -0.285 62.484 63.200 -0.719 0.000 0.800 27 S HN 0.336 nan 8.310 nan 0.000 0.484 28 Y N -0.752 119.475 120.300 -0.122 0.000 2.716 28 Y HA 0.595 5.146 4.550 0.002 0.000 0.327 28 Y C -0.387 175.468 175.900 -0.075 0.000 1.108 28 Y CA -1.886 56.133 58.100 -0.135 0.000 1.169 28 Y CB -0.039 38.204 38.460 -0.362 0.000 1.348 28 Y HN -0.181 nan 8.280 nan 0.000 0.530 29 L N 1.883 123.206 121.223 0.167 0.000 2.295 29 L HA 0.227 4.569 4.340 0.003 0.000 0.288 29 L C 0.286 177.233 176.870 0.128 0.000 1.079 29 L CA 0.147 55.063 54.840 0.127 0.000 0.830 29 L CB -0.014 42.128 42.059 0.138 0.000 1.200 29 L HN 0.614 nan 8.230 nan 0.000 0.438 30 D N 2.265 122.748 120.400 0.138 0.000 2.149 30 D HA 0.165 4.807 4.640 0.003 0.000 0.201 30 D C 0.362 176.745 176.300 0.138 0.000 0.972 30 D CA 1.287 55.420 54.000 0.221 0.000 0.835 30 D CB 0.302 41.224 40.800 0.204 0.000 0.966 30 D HN 0.597 nan 8.370 nan 0.000 0.476 31 A N -0.417 122.428 122.820 0.041 0.000 2.604 31 A HA 0.591 4.912 4.320 0.003 0.000 0.295 31 A C -1.739 175.789 177.584 -0.094 0.000 1.067 31 A CA -0.650 51.324 52.037 -0.106 0.000 0.683 31 A CB 1.020 19.776 19.000 -0.408 0.000 1.281 31 A HN 0.101 nan 8.150 nan 0.000 0.407 32 I N 1.221 121.722 120.570 -0.115 0.000 2.530 32 I HA 0.693 4.865 4.170 0.003 0.000 0.297 32 I C -1.434 174.594 176.117 -0.147 0.000 1.011 32 I CA -1.303 59.969 61.300 -0.047 0.000 1.107 32 I CB 1.350 39.401 38.000 0.085 0.000 1.285 32 I HN 0.549 nan 8.210 nan 0.000 0.436 33 I N 8.344 128.863 120.570 -0.085 0.000 2.420 33 I HA 0.382 4.554 4.170 0.003 0.000 0.282 33 I C -0.759 175.361 176.117 0.004 0.000 1.019 33 I CA -0.245 60.997 61.300 -0.097 0.000 1.130 33 I CB 1.320 39.281 38.000 -0.066 0.000 1.262 33 I HN 0.359 nan 8.210 nan 0.000 0.454 34 I N 5.710 126.298 120.570 0.030 0.000 2.355 34 I HA 0.290 4.461 4.170 0.003 0.000 0.288 34 I C -0.325 175.837 176.117 0.075 0.000 0.999 34 I CA -0.415 60.942 61.300 0.094 0.000 1.163 34 I CB 1.199 39.296 38.000 0.162 0.000 1.316 34 I HN 0.550 nan 8.210 nan 0.000 0.454 35 D N 5.284 125.734 120.400 0.083 0.000 2.772 35 D HA -0.198 4.443 4.640 0.003 0.000 0.233 35 D C 1.139 177.463 176.300 0.040 0.000 1.143 35 D CA 1.764 55.805 54.000 0.069 0.000 0.700 35 D CB -1.038 39.801 40.800 0.065 0.000 1.076 35 D HN 1.117 nan 8.370 nan 0.000 0.430 36 G N -2.532 106.286 108.800 0.030 0.000 2.205 36 G HA2 -0.313 3.649 3.960 0.003 0.000 0.261 36 G HA3 -0.313 3.649 3.960 0.003 0.000 0.261 36 G C 0.371 175.257 174.900 -0.023 0.000 0.980 36 G CA 0.204 45.310 45.100 0.011 0.000 0.632 36 G HN 0.702 nan 8.290 nan 0.000 0.533 37 V N 2.506 122.381 119.914 -0.065 0.000 2.406 37 V HA 0.419 4.540 4.120 0.003 0.000 0.272 37 V C 0.604 176.466 176.094 -0.387 0.000 1.043 37 V CA -0.994 61.197 62.300 -0.183 0.000 0.915 37 V CB 1.471 33.195 31.823 -0.166 0.000 0.988 37 V HN 0.385 nan 8.190 nan 0.000 0.466 38 H N 5.626 124.428 119.070 -0.446 0.000 2.620 38 H HA 0.344 4.901 4.556 0.003 0.000 0.313 38 H C -0.936 174.019 175.328 -0.621 0.000 1.075 38 H CA -0.273 55.535 56.048 -0.399 0.000 1.397 38 H CB 0.562 30.199 29.762 -0.207 0.000 1.446 38 H HN 0.653 nan 8.280 nan 0.000 0.493 39 H N 3.665 122.506 119.070 -0.381 0.000 2.860 39 H HA 0.383 4.940 4.556 0.003 0.000 0.312 39 H C 0.682 175.845 175.328 -0.276 0.000 0.995 39 H CA 0.099 55.897 56.048 -0.417 0.000 1.311 39 H CB 1.310 30.406 29.762 -1.109 0.000 1.478 39 H HN 1.043 nan 8.280 nan 0.000 0.508 40 G N 1.566 110.404 108.800 0.063 0.000 2.298 40 G HA2 0.105 4.066 3.960 0.003 0.000 0.309 40 G HA3 0.105 4.066 3.960 0.003 0.000 0.309 40 G C -0.187 174.838 174.900 0.207 0.000 1.279 40 G CA -0.440 44.717 45.100 0.094 0.000 1.042 40 G HN 0.760 nan 8.290 nan 0.000 0.480 41 G N -1.392 107.511 108.800 0.171 0.000 2.583 41 G HA2 0.642 4.603 3.960 0.003 0.000 0.280 41 G HA3 0.642 4.603 3.960 0.003 0.000 0.280 41 G C 1.164 176.197 174.900 0.221 0.000 1.376 41 G CA 1.142 46.327 45.100 0.142 0.000 1.043 41 G HN 1.925 nan 8.290 nan 0.000 0.538 42 S N -1.507 114.253 115.700 0.100 0.000 2.539 42 S HA 0.359 4.831 4.470 0.003 0.000 0.221 42 S C 1.129 175.775 174.600 0.076 0.000 0.987 42 S CA 0.289 58.533 58.200 0.073 0.000 0.929 42 S CB 0.218 63.415 63.200 -0.005 0.000 0.832 42 S HN 0.864 nan 8.310 nan 0.000 0.492 43 G N 0.642 109.502 108.800 0.100 0.000 2.588 43 G HA2 0.539 4.500 3.960 0.003 0.000 0.278 43 G HA3 0.539 4.500 3.960 0.003 0.000 0.278 43 G C 0.676 175.635 174.900 0.100 0.000 1.307 43 G CA -0.028 45.135 45.100 0.106 0.000 1.016 43 G HN 1.286 nan 8.290 nan 0.000 0.503 44 G N -0.770 108.076 108.800 0.076 0.000 2.750 44 G HA2 -0.198 3.764 3.960 0.003 0.000 0.228 44 G HA3 -0.198 3.764 3.960 0.003 0.000 0.228 44 G C -0.327 174.590 174.900 0.028 0.000 1.367 44 G CA -0.026 45.101 45.100 0.045 0.000 0.871 44 G HN 0.854 nan 8.290 nan 0.000 0.560 45 N N -0.858 117.848 118.700 0.009 0.000 2.272 45 N HA 0.515 5.257 4.740 0.003 0.000 0.305 45 N C -0.630 174.861 175.510 -0.031 0.000 1.103 45 N CA -0.689 52.357 53.050 -0.005 0.000 0.791 45 N CB 2.138 40.620 38.487 -0.008 0.000 1.356 45 N HN 0.593 nan 8.380 nan 0.000 0.486 46 L N 2.048 123.254 121.223 -0.029 0.000 2.360 46 L HA 0.189 4.530 4.340 0.003 0.000 0.276 46 L C 0.769 177.571 176.870 -0.114 0.000 1.121 46 L CA 0.058 54.870 54.840 -0.047 0.000 0.845 46 L CB 0.275 42.330 42.059 -0.007 0.000 1.143 46 L HN 0.597 nan 8.230 nan 0.000 0.452 47 S N 5.862 121.429 115.700 -0.221 0.000 2.608 47 S HA 0.585 5.056 4.470 0.003 0.000 0.261 47 S C -2.337 172.190 174.600 -0.120 0.000 1.314 47 S CA -1.048 56.924 58.200 -0.379 0.000 0.992 47 S CB 0.130 62.811 63.200 -0.864 0.000 0.935 47 S HN 0.617 nan 8.310 nan 0.000 0.564 48 P HA 0.198 nan 4.420 nan 0.000 0.270 48 P C -0.477 176.924 177.300 0.169 0.000 1.223 48 P CA -0.212 62.928 63.100 0.066 0.000 0.785 48 P CB -0.086 31.674 31.700 0.100 0.000 0.923 49 T N 1.946 116.579 114.554 0.131 0.000 2.817 49 T HA 0.285 4.637 4.350 0.003 0.000 0.293 49 T C -0.341 174.454 174.700 0.158 0.000 0.964 49 T CA 0.101 62.287 62.100 0.144 0.000 1.085 49 T CB -0.241 68.671 68.868 0.073 0.000 0.921 49 T HN 0.171 nan 8.240 nan 0.000 0.502 50 F N 3.233 123.194 119.950 0.018 0.000 2.405 50 F HA 0.393 4.921 4.527 0.002 0.000 0.355 50 F C 0.293 176.011 175.800 -0.137 0.000 1.121 50 F CA -0.435 57.518 58.000 -0.077 0.000 1.112 50 F CB 0.800 39.680 39.000 -0.201 0.000 1.126 50 F HN 0.381 nan 8.300 nan 0.000 0.481 51 T N 7.284 121.573 114.554 -0.442 0.000 2.770 51 T HA 0.368 4.719 4.350 0.003 0.000 0.283 51 T C -0.593 173.925 174.700 -0.304 0.000 0.988 51 T CA -0.248 61.743 62.100 -0.183 0.000 0.957 51 T CB 0.189 68.996 68.868 -0.101 0.000 0.930 51 T HN 0.235 nan 8.240 nan 0.000 0.443 52 F N 2.133 122.129 119.950 0.077 0.000 2.484 52 F HA 0.460 4.988 4.527 0.002 0.000 0.360 52 F C 1.474 177.301 175.800 0.044 0.000 1.101 52 F CA -0.099 57.982 58.000 0.135 0.000 1.251 52 F CB 0.427 39.542 39.000 0.192 0.000 1.132 52 F HN 0.639 nan 8.300 nan 0.000 0.570 53 G N 0.934 109.838 108.800 0.174 0.000 2.588 53 G HA2 0.269 4.231 3.960 0.003 0.000 0.281 53 G HA3 0.269 4.231 3.960 0.003 0.000 0.281 53 G C -0.411 174.576 174.900 0.145 0.000 1.236 53 G CA -0.733 44.433 45.100 0.110 0.000 0.969 53 G HN 0.635 nan 8.290 nan 0.000 0.504 54 S N -1.015 114.742 115.700 0.094 0.000 2.575 54 S HA 0.368 4.840 4.470 0.003 0.000 0.295 54 S C 1.627 176.288 174.600 0.101 0.000 1.267 54 S CA 1.210 59.464 58.200 0.089 0.000 1.074 54 S CB -0.264 62.972 63.200 0.060 0.000 0.829 54 S HN 2.237 nan 8.310 nan 0.000 0.497 55 G N 3.129 111.999 108.800 0.117 0.000 2.184 55 G HA2 -0.263 3.698 3.960 0.003 0.000 0.264 55 G HA3 -0.263 3.698 3.960 0.003 0.000 0.264 55 G C -0.080 174.912 174.900 0.154 0.000 0.975 55 G CA 0.573 45.753 45.100 0.133 0.000 0.642 55 G HN 0.808 nan 8.290 nan 0.000 0.536 56 E N -0.024 120.290 120.200 0.190 0.000 2.216 56 E HA 0.651 5.003 4.350 0.003 0.000 0.279 56 E C -0.123 176.680 176.600 0.339 0.000 0.997 56 E CA -1.142 55.391 56.400 0.221 0.000 0.817 56 E CB 0.603 30.502 29.700 0.331 0.000 1.096 56 E HN 0.608 nan 8.360 nan 0.000 0.393 57 Y N 1.026 121.471 120.300 0.241 0.000 2.625 57 Y HA 0.474 5.025 4.550 0.002 0.000 0.338 57 Y C -0.984 175.008 175.900 0.153 0.000 1.123 57 Y CA -1.400 56.742 58.100 0.070 0.000 1.046 57 Y CB 0.395 38.854 38.460 -0.001 0.000 1.299 57 Y HN 0.300 nan 8.280 nan 0.000 0.464 58 I N 2.799 123.522 120.570 0.254 0.000 2.517 58 I HA 0.110 4.281 4.170 0.003 0.000 0.285 58 I C 0.685 176.970 176.117 0.280 0.000 1.106 58 I CA 0.499 61.873 61.300 0.124 0.000 1.402 58 I CB 1.144 39.017 38.000 -0.212 0.000 1.399 58 I HN 0.857 nan 8.210 nan 0.000 0.535 59 S N 3.921 119.764 115.700 0.238 0.000 2.505 59 S HA 0.258 4.730 4.470 0.003 0.000 0.216 59 S C 0.476 175.173 174.600 0.161 0.000 1.018 59 S CA -0.335 58.026 58.200 0.268 0.000 0.911 59 S CB 0.279 63.604 63.200 0.208 0.000 0.818 59 S HN 0.664 nan 8.310 nan 0.000 0.497 60 N N 0.655 119.428 118.700 0.121 0.000 2.324 60 N HA 0.507 5.248 4.740 0.003 0.000 0.285 60 N C -1.924 173.638 175.510 0.086 0.000 1.076 60 N CA -0.136 52.961 53.050 0.079 0.000 0.864 60 N CB 2.116 40.651 38.487 0.079 0.000 1.632 60 N HN 0.305 nan 8.380 nan 0.000 0.478 61 M N 1.001 120.618 119.600 0.028 0.000 2.322 61 M HA 0.348 4.830 4.480 0.003 0.000 0.286 61 M C -1.647 174.636 176.300 -0.027 0.000 1.111 61 M CA -0.232 55.089 55.300 0.036 0.000 0.941 61 M CB 2.012 34.600 32.600 -0.019 0.000 1.671 61 M HN 0.322 nan 8.290 nan 0.000 0.470 62 T N 5.497 120.043 114.554 -0.014 0.000 2.792 62 T HA 0.656 5.007 4.350 0.003 0.000 0.280 62 T C -0.761 173.885 174.700 -0.090 0.000 0.990 62 T CA -0.398 61.673 62.100 -0.048 0.000 0.960 62 T CB 0.951 69.809 68.868 -0.016 0.000 0.939 62 T HN 0.526 nan 8.240 nan 0.000 0.439 63 I N 3.187 123.652 120.570 -0.176 0.000 2.406 63 I HA 0.437 4.609 4.170 0.003 0.000 0.290 63 I C 0.266 176.353 176.117 -0.050 0.000 0.999 63 I CA -0.869 60.308 61.300 -0.205 0.000 1.124 63 I CB 1.656 39.282 38.000 -0.624 0.000 1.289 63 I HN 0.308 nan 8.210 nan 0.000 0.441 64 R N 4.431 124.933 120.500 0.003 0.000 2.312 64 R HA 0.657 4.999 4.340 0.003 0.000 0.311 64 R C -0.614 175.732 176.300 0.076 0.000 1.004 64 R CA -0.428 55.701 56.100 0.048 0.000 0.902 64 R CB 1.761 32.089 30.300 0.047 0.000 1.073 64 R HN 0.788 nan 8.270 nan 0.000 0.457 65 S N 0.095 115.851 115.700 0.093 0.000 2.565 65 S HA 0.764 5.236 4.470 0.003 0.000 0.269 65 S C -0.285 174.352 174.600 0.061 0.000 1.153 65 S CA -0.474 57.784 58.200 0.097 0.000 0.835 65 S CB 2.285 65.572 63.200 0.144 0.000 1.122 65 S HN 0.662 nan 8.310 nan 0.000 0.462 66 G N 0.349 109.160 108.800 0.018 0.000 3.341 66 G HA2 0.373 4.335 3.960 0.003 0.000 0.186 66 G HA3 0.373 4.335 3.960 0.003 0.000 0.186 66 G C -0.474 174.369 174.900 -0.095 0.000 1.430 66 G CA -0.093 44.984 45.100 -0.039 0.000 0.961 66 G HN 0.580 nan 8.290 nan 0.000 0.767 67 D N -0.394 119.862 120.400 -0.240 0.000 2.277 67 D HA 0.184 4.826 4.640 0.003 0.000 0.208 67 D C -0.027 176.067 176.300 -0.342 0.000 0.962 67 D CA 0.942 54.728 54.000 -0.357 0.000 0.865 67 D CB 0.205 40.659 40.800 -0.576 0.000 0.939 67 D HN 0.198 nan 8.370 nan 0.000 0.510 68 Y N -0.490 119.739 120.300 -0.118 0.000 2.773 68 Y HA 0.389 4.940 4.550 0.002 0.000 0.323 68 Y C 0.379 176.251 175.900 -0.047 0.000 1.183 68 Y CA -1.555 56.476 58.100 -0.114 0.000 1.144 68 Y CB 0.692 38.947 38.460 -0.343 0.000 1.340 68 Y HN -0.326 nan 8.280 nan 0.000 0.531 69 I N 1.800 122.487 120.570 0.195 0.000 2.352 69 I HA 0.105 4.276 4.170 0.003 0.000 0.290 69 I C -0.024 176.187 176.117 0.156 0.000 1.036 69 I CA -0.160 61.229 61.300 0.148 0.000 1.336 69 I CB 0.615 38.701 38.000 0.143 0.000 1.407 69 I HN 0.716 nan 8.210 nan 0.000 0.497 70 D N 3.955 124.450 120.400 0.158 0.000 2.216 70 D HA 0.006 4.648 4.640 0.003 0.000 0.208 70 D C 0.672 177.059 176.300 0.146 0.000 0.960 70 D CA 1.033 55.161 54.000 0.213 0.000 0.861 70 D CB 0.378 41.290 40.800 0.188 0.000 0.985 70 D HN 0.471 nan 8.370 nan 0.000 0.493 71 N N -0.207 118.553 118.700 0.101 0.000 2.636 71 N HA 0.315 5.056 4.740 0.003 0.000 0.261 71 N C -2.046 173.501 175.510 0.062 0.000 1.195 71 N CA -0.493 52.601 53.050 0.073 0.000 0.902 71 N CB 1.794 40.303 38.487 0.036 0.000 1.627 71 N HN -0.014 nan 8.380 nan 0.000 0.491 72 I N 1.422 122.046 120.570 0.089 0.000 2.647 72 I HA 0.534 4.706 4.170 0.003 0.000 0.295 72 I C -0.816 175.349 176.117 0.080 0.000 1.078 72 I CA -0.297 61.069 61.300 0.111 0.000 1.048 72 I CB 1.802 39.927 38.000 0.209 0.000 1.239 72 I HN 0.680 nan 8.210 nan 0.000 0.421 73 S N 5.836 121.575 115.700 0.066 0.000 2.564 73 S HA 0.831 5.303 4.470 0.003 0.000 0.274 73 S C -0.969 173.714 174.600 0.139 0.000 1.124 73 S CA -0.612 57.587 58.200 -0.003 0.000 0.869 73 S CB 2.017 65.156 63.200 -0.102 0.000 1.105 73 S HN 0.642 nan 8.310 nan 0.000 0.472 74 F N -1.094 118.889 119.950 0.055 0.000 2.662 74 F HA 0.857 5.385 4.527 0.003 0.000 0.312 74 F C -0.930 174.852 175.800 -0.029 0.000 1.113 74 F CA -0.913 57.087 58.000 0.001 0.000 0.951 74 F CB 1.223 40.217 39.000 -0.010 0.000 1.344 74 F HN 0.823 nan 8.300 nan 0.000 0.462 75 E N 0.668 121.063 120.200 0.324 0.000 2.288 75 E HA 0.574 4.926 4.350 0.003 0.000 0.268 75 E C -1.224 175.540 176.600 0.274 0.000 0.885 75 E CA -0.846 55.683 56.400 0.215 0.000 0.767 75 E CB 2.431 32.199 29.700 0.114 0.000 1.220 75 E HN 0.941 nan 8.360 nan 0.000 0.427 76 T N -0.368 114.322 114.554 0.227 0.000 2.937 76 T HA 0.196 4.548 4.350 0.003 0.000 0.283 76 T C 0.964 175.695 174.700 0.051 0.000 1.012 76 T CA -0.221 61.990 62.100 0.186 0.000 0.997 76 T CB 0.852 69.889 68.868 0.281 0.000 1.136 76 T HN 0.675 nan 8.240 nan 0.000 0.551 77 N N 0.254 118.881 118.700 -0.123 0.000 2.519 77 N HA -0.098 4.644 4.740 0.003 0.000 0.186 77 N C 1.282 176.732 175.510 -0.100 0.000 1.062 77 N CA 0.497 53.412 53.050 -0.226 0.000 0.910 77 N CB -0.285 37.796 38.487 -0.677 0.000 0.958 77 N HN 0.379 nan 8.380 nan 0.000 0.445 78 M N -0.277 119.311 119.600 -0.020 0.000 2.431 78 M HA 0.263 4.744 4.480 0.003 0.000 0.237 78 M C 1.216 177.544 176.300 0.047 0.000 1.130 78 M CA 0.386 55.698 55.300 0.020 0.000 1.002 78 M CB -0.057 32.573 32.600 0.050 0.000 1.524 78 M HN 0.459 nan 8.290 nan 0.000 0.482 79 G N 1.635 110.469 108.800 0.056 0.000 2.159 79 G HA2 -0.248 3.713 3.960 0.003 0.000 0.256 79 G HA3 -0.248 3.713 3.960 0.003 0.000 0.256 79 G C 0.277 175.228 174.900 0.085 0.000 0.977 79 G CA -0.055 45.081 45.100 0.059 0.000 0.652 79 G HN 0.440 nan 8.290 nan 0.000 0.531 80 R N 0.023 120.609 120.500 0.143 0.000 2.531 80 R HA 0.634 4.976 4.340 0.003 0.000 0.273 80 R C 0.490 176.890 176.300 0.167 0.000 1.070 80 R CA -0.210 56.009 56.100 0.198 0.000 1.112 80 R CB 0.689 31.196 30.300 0.345 0.000 1.049 80 R HN 0.293 nan 8.270 nan 0.000 0.508 81 R N 1.143 121.710 120.500 0.112 0.000 2.803 81 R HA 0.399 4.741 4.340 0.003 0.000 0.276 81 R C -1.237 174.984 176.300 -0.131 0.000 0.978 81 R CA -0.756 55.311 56.100 -0.054 0.000 0.939 81 R CB 1.712 31.971 30.300 -0.067 0.000 1.179 81 R HN 0.409 nan 8.270 nan 0.000 0.472 82 F N 1.001 120.527 119.950 -0.706 0.000 2.518 82 F HA 0.555 5.083 4.527 0.003 0.000 0.323 82 F C 0.383 175.841 175.800 -0.570 0.000 1.129 82 F CA 0.434 57.978 58.000 -0.760 0.000 0.920 82 F CB 1.588 39.539 39.000 -1.749 0.000 1.160 82 F HN 0.800 nan 8.300 nan 0.000 0.440 83 G N 5.345 113.506 108.800 -1.064 0.000 2.632 83 G HA2 -0.144 3.818 3.960 0.003 0.000 0.224 83 G HA3 -0.144 3.818 3.960 0.003 0.000 0.224 83 G C -2.946 171.523 174.900 -0.718 0.000 1.341 83 G CA -0.740 43.627 45.100 -1.221 0.000 0.880 83 G HN 0.623 nan 8.290 nan 0.000 0.566 84 P HA 0.491 nan 4.420 nan 0.000 0.269 84 P C -1.118 175.750 177.300 -0.720 0.000 1.209 84 P CA 0.298 63.115 63.100 -0.472 0.000 0.776 84 P CB 0.285 31.832 31.700 -0.255 0.000 0.876 85 Y N 0.530 120.707 120.300 -0.205 0.000 2.425 85 Y HA 0.615 5.167 4.550 0.002 0.000 0.344 85 Y C 1.058 176.916 175.900 -0.070 0.000 0.969 85 Y CA 0.304 58.308 58.100 -0.160 0.000 1.052 85 Y CB 2.238 40.578 38.460 -0.200 0.000 1.215 85 Y HN 0.888 nan 8.280 nan 0.000 0.451 86 G N 0.557 109.423 108.800 0.111 0.000 2.352 86 G HA2 0.334 4.295 3.960 0.003 0.000 0.324 86 G HA3 0.334 4.295 3.960 0.003 0.000 0.324 86 G C -0.413 174.493 174.900 0.011 0.000 1.249 86 G CA -0.486 44.652 45.100 0.063 0.000 1.053 86 G HN 1.037 nan 8.290 nan 0.000 0.492 87 G N -1.776 107.029 108.800 0.008 0.000 2.613 87 G HA2 0.584 4.545 3.960 0.003 0.000 0.303 87 G HA3 0.584 4.545 3.960 0.003 0.000 0.303 87 G C 0.741 175.645 174.900 0.007 0.000 1.312 87 G CA 0.915 46.004 45.100 -0.020 0.000 1.036 87 G HN 1.366 nan 8.290 nan 0.000 0.513 88 S N -0.744 114.956 115.700 -0.001 0.000 2.557 88 S HA 0.285 4.756 4.470 0.003 0.000 0.223 88 S C 1.244 175.861 174.600 0.028 0.000 0.969 88 S CA 0.029 58.233 58.200 0.007 0.000 0.927 88 S CB 0.215 63.410 63.200 -0.008 0.000 0.806 88 S HN 0.869 nan 8.310 nan 0.000 0.489 89 G N 0.832 109.665 108.800 0.055 0.000 2.611 89 G HA2 0.510 4.472 3.960 0.003 0.000 0.273 89 G HA3 0.510 4.472 3.960 0.003 0.000 0.273 89 G C 0.628 175.576 174.900 0.080 0.000 1.305 89 G CA 0.124 45.273 45.100 0.081 0.000 1.010 89 G HN 0.694 nan 8.290 nan 0.000 0.509 90 G N -1.222 107.622 108.800 0.073 0.000 2.697 90 G HA2 0.228 4.189 3.960 0.003 0.000 0.240 90 G HA3 0.228 4.189 3.960 0.003 0.000 0.240 90 G C 0.243 175.169 174.900 0.044 0.000 1.346 90 G CA 0.691 45.824 45.100 0.055 0.000 0.887 90 G HN 2.162 nan 8.290 nan 0.000 0.569 91 S N -0.828 114.899 115.700 0.046 0.000 2.566 91 S HA 0.896 5.368 4.470 0.003 0.000 0.298 91 S C 0.053 174.689 174.600 0.059 0.000 1.083 91 S CA 0.452 58.678 58.200 0.043 0.000 0.978 91 S CB 2.084 65.304 63.200 0.034 0.000 1.073 91 S HN 2.404 nan 8.310 nan 0.000 0.491 92 A N 2.036 124.886 122.820 0.050 0.000 2.309 92 A HA 0.731 5.052 4.320 0.003 0.000 0.298 92 A C -0.293 177.338 177.584 0.079 0.000 1.165 92 A CA -0.753 51.316 52.037 0.054 0.000 0.821 92 A CB -0.160 18.858 19.000 0.031 0.000 1.102 92 A HN 0.906 nan 8.150 nan 0.000 0.500 93 N N -0.264 118.509 118.700 0.121 0.000 2.242 93 N HA 0.681 5.423 4.740 0.003 0.000 0.292 93 N C -1.298 174.303 175.510 0.151 0.000 1.125 93 N CA -0.417 52.738 53.050 0.176 0.000 0.783 93 N CB 2.451 41.140 38.487 0.337 0.000 1.558 93 N HN 0.531 nan 8.380 nan 0.000 0.472 94 T N 1.071 115.697 114.554 0.120 0.000 2.886 94 T HA 0.443 4.795 4.350 0.003 0.000 0.292 94 T C -0.807 173.917 174.700 0.039 0.000 1.012 94 T CA -0.570 61.562 62.100 0.052 0.000 0.982 94 T CB 0.827 69.712 68.868 0.029 0.000 1.018 94 T HN 0.151 nan 8.240 nan 0.000 0.451 95 L N 2.704 123.907 121.223 -0.033 0.000 2.257 95 L HA 0.607 4.948 4.340 0.003 0.000 0.290 95 L C 0.363 177.188 176.870 -0.074 0.000 1.044 95 L CA -0.562 54.194 54.840 -0.141 0.000 0.810 95 L CB 1.309 43.153 42.059 -0.358 0.000 1.193 95 L HN 0.564 nan 8.230 nan 0.000 0.425 96 S N 4.526 120.209 115.700 -0.027 0.000 2.478 96 S HA 0.298 4.769 4.470 0.003 0.000 0.312 96 S C 0.080 174.721 174.600 0.069 0.000 1.094 96 S CA -0.511 57.706 58.200 0.028 0.000 1.081 96 S CB 0.569 63.790 63.200 0.035 0.000 1.007 96 S HN 0.818 nan 8.310 nan 0.000 0.475 97 N N 2.011 120.779 118.700 0.113 0.000 2.699 97 N HA -0.154 4.587 4.740 0.003 0.000 0.257 97 N C -0.433 175.234 175.510 0.263 0.000 1.077 97 N CA 0.505 53.676 53.050 0.201 0.000 0.702 97 N CB -1.206 37.393 38.487 0.186 0.000 0.886 97 N HN 0.646 nan 8.380 nan 0.000 0.549 98 V N -1.386 118.669 119.914 0.234 0.000 3.164 98 V HA 0.731 4.853 4.120 0.003 0.000 0.313 98 V C -0.258 175.971 176.094 0.225 0.000 1.188 98 V CA -0.801 61.566 62.300 0.111 0.000 1.058 98 V CB 2.030 33.849 31.823 -0.008 0.000 1.110 98 V HN 0.295 nan 8.190 nan 0.000 0.453 99 K N 1.026 121.409 120.400 -0.028 0.000 2.579 99 K HA 0.648 4.970 4.320 0.003 0.000 0.250 99 K C -1.525 175.029 176.600 -0.076 0.000 0.952 99 K CA -0.568 55.635 56.287 -0.141 0.000 0.857 99 K CB 1.927 34.110 32.500 -0.528 0.000 1.123 99 K HN 0.708 nan 8.250 nan 0.000 0.433 100 V N 6.881 126.788 119.914 -0.010 0.000 2.572 100 V HA 0.066 4.188 4.120 0.003 0.000 0.291 100 V C 1.326 177.386 176.094 -0.057 0.000 1.039 100 V CA 0.073 62.376 62.300 0.004 0.000 1.055 100 V CB 0.713 32.505 31.823 -0.053 0.000 0.969 100 V HN 0.831 nan 8.190 nan 0.000 0.482 101 I N 1.483 122.053 120.570 0.000 0.000 3.790 101 I HA 0.421 4.593 4.170 0.003 0.000 0.305 101 I C 0.586 176.693 176.117 -0.016 0.000 1.253 101 I CA 0.333 61.612 61.300 -0.035 0.000 1.355 101 I CB 0.494 38.472 38.000 -0.036 0.000 1.137 101 I HN 0.639 nan 8.210 nan 0.000 0.435 102 Q N 1.395 121.230 119.800 0.057 0.000 2.438 102 Q HA 0.553 4.895 4.340 0.003 0.000 0.272 102 Q C -1.948 174.139 176.000 0.145 0.000 0.994 102 Q CA -0.592 55.243 55.803 0.053 0.000 0.887 102 Q CB 2.858 31.581 28.738 -0.025 0.000 1.432 102 Q HN 0.362 nan 8.270 nan 0.000 0.392 103 I N 3.547 124.185 120.570 0.113 0.000 2.382 103 I HA 0.432 4.604 4.170 0.003 0.000 0.286 103 I C -0.583 175.621 176.117 0.146 0.000 1.002 103 I CA -0.778 60.614 61.300 0.154 0.000 1.135 103 I CB 1.350 39.433 38.000 0.138 0.000 1.288 103 I HN 0.544 nan 8.210 nan 0.000 0.448 104 N N 3.625 122.368 118.700 0.071 0.000 2.563 104 N HA 0.866 5.607 4.740 0.003 0.000 0.288 104 N C 0.045 175.215 175.510 -0.565 0.000 1.246 104 N CA -0.517 52.382 53.050 -0.251 0.000 0.946 104 N CB 2.005 40.415 38.487 -0.129 0.000 1.213 104 N HN 0.774 nan 8.380 nan 0.000 0.578 105 G N -1.425 106.602 108.800 -1.287 0.000 2.348 105 G HA2 0.423 4.385 3.960 0.003 0.000 0.296 105 G HA3 0.423 4.385 3.960 0.003 0.000 0.296 105 G C -1.747 172.665 174.900 -0.813 0.000 1.258 105 G CA -0.287 44.286 45.100 -0.879 0.000 0.868 105 G HN 0.511 nan 8.290 nan 0.000 0.488 106 S N -1.281 114.313 115.700 -0.176 0.000 2.546 106 S HA 0.868 5.339 4.470 0.003 0.000 0.272 106 S C -0.680 174.097 174.600 0.295 0.000 1.140 106 S CA 0.505 58.754 58.200 0.082 0.000 0.920 106 S CB 1.253 64.480 63.200 0.046 0.000 1.083 106 S HN 2.152 nan 8.310 nan 0.000 0.476 107 A N 2.533 125.549 122.820 0.327 0.000 2.549 107 A HA 0.912 5.234 4.320 0.003 0.000 0.297 107 A C 0.242 177.928 177.584 0.170 0.000 1.061 107 A CA -0.136 52.060 52.037 0.264 0.000 0.690 107 A CB 1.231 20.400 19.000 0.281 0.000 1.287 107 A HN 1.140 nan 8.150 nan 0.000 0.402 108 G N -0.425 108.438 108.800 0.105 0.000 3.088 108 G HA2 0.420 4.382 3.960 0.003 0.000 0.197 108 G HA3 0.420 4.382 3.960 0.003 0.000 0.197 108 G C -0.075 174.813 174.900 -0.020 0.000 1.611 108 G CA 0.547 45.671 45.100 0.040 0.000 0.771 108 G HN 0.467 nan 8.290 nan 0.000 0.789 109 D N -0.513 119.796 120.400 -0.151 0.000 2.224 109 D HA 0.134 4.775 4.640 0.003 0.000 0.205 109 D C -0.024 176.098 176.300 -0.297 0.000 0.965 109 D CA 1.008 54.833 54.000 -0.291 0.000 0.852 109 D CB 0.132 40.629 40.800 -0.505 0.000 0.947 109 D HN 0.166 nan 8.370 nan 0.000 0.494 110 Y N -0.720 119.521 120.300 -0.099 0.000 2.659 110 Y HA 0.417 4.969 4.550 0.003 0.000 0.333 110 Y C -0.185 175.694 175.900 -0.035 0.000 1.064 110 Y CA -1.663 56.355 58.100 -0.138 0.000 1.141 110 Y CB 0.492 38.682 38.460 -0.450 0.000 1.316 110 Y HN -0.319 nan 8.280 nan 0.000 0.509 111 L N 1.842 123.183 121.223 0.198 0.000 2.342 111 L HA 0.291 4.633 4.340 0.003 0.000 0.285 111 L C 0.053 177.052 176.870 0.215 0.000 1.095 111 L CA 0.291 55.254 54.840 0.205 0.000 0.843 111 L CB -0.223 41.950 42.059 0.191 0.000 1.201 111 L HN 0.615 nan 8.230 nan 0.000 0.445 112 D N 1.202 121.745 120.400 0.237 0.000 2.137 112 D HA 0.010 4.652 4.640 0.003 0.000 0.202 112 D C 0.337 176.764 176.300 0.211 0.000 0.970 112 D CA 1.143 55.307 54.000 0.273 0.000 0.837 112 D CB 0.307 41.250 40.800 0.238 0.000 0.981 112 D HN 0.502 nan 8.370 nan 0.000 0.475 113 S N -1.118 114.691 115.700 0.181 0.000 2.570 113 S HA 0.604 5.075 4.470 0.003 0.000 0.270 113 S C -2.058 172.624 174.600 0.138 0.000 1.149 113 S CA -0.904 57.385 58.200 0.150 0.000 0.837 113 S CB 0.663 63.924 63.200 0.101 0.000 1.124 113 S HN 0.029 nan 8.310 nan 0.000 0.465 114 L N 2.318 123.642 121.223 0.167 0.000 2.381 114 L HA 0.625 4.967 4.340 0.003 0.000 0.268 114 L C -1.431 175.558 176.870 0.197 0.000 0.997 114 L CA -0.716 54.216 54.840 0.153 0.000 0.818 114 L CB 2.130 44.279 42.059 0.151 0.000 1.310 114 L HN 0.664 nan 8.230 nan 0.000 0.416 115 D N 3.201 123.674 120.400 0.123 0.000 2.421 115 D HA 0.365 5.007 4.640 0.003 0.000 0.254 115 D C -1.030 175.364 176.300 0.156 0.000 1.238 115 D CA -0.296 53.787 54.000 0.138 0.000 0.919 115 D CB 1.009 41.880 40.800 0.118 0.000 1.152 115 D HN 0.087 nan 8.370 nan 0.000 0.552 116 I N 3.978 124.647 120.570 0.166 0.000 2.321 116 I HA 0.257 4.428 4.170 0.003 0.000 0.291 116 I C -0.423 175.779 176.117 0.141 0.000 0.998 116 I CA -0.659 60.767 61.300 0.210 0.000 1.227 116 I CB 0.392 38.530 38.000 0.231 0.000 1.368 116 I HN 0.294 nan 8.210 nan 0.000 0.466 117 Y N 7.400 127.833 120.300 0.223 0.000 2.330 117 Y HA 0.532 5.083 4.550 0.002 0.000 0.336 117 Y C -0.027 175.970 175.900 0.161 0.000 1.036 117 Y CA -0.502 57.681 58.100 0.137 0.000 1.125 117 Y CB 1.165 39.623 38.460 -0.004 0.000 1.194 117 Y HN 0.506 nan 8.280 nan 0.000 0.469 118 Y N -1.495 118.826 120.300 0.034 0.000 2.656 118 Y HA 0.594 5.145 4.550 0.002 0.000 0.334 118 Y C -1.398 174.428 175.900 -0.124 0.000 1.179 118 Y CA -1.833 56.230 58.100 -0.061 0.000 1.050 118 Y CB 1.039 39.459 38.460 -0.067 0.000 1.308 118 Y HN 0.473 nan 8.280 nan 0.000 0.456 119 E N 1.502 121.622 120.200 -0.134 0.000 2.227 119 E HA 0.270 4.622 4.350 0.003 0.000 0.282 119 E C -1.258 175.118 176.600 -0.373 0.000 1.015 119 E CA -1.029 55.164 56.400 -0.345 0.000 0.823 119 E CB 1.582 31.000 29.700 -0.470 0.000 1.081 119 E HN 0.503 nan 8.360 nan 0.000 0.396 120 Q N 3.004 122.629 119.800 -0.293 0.000 2.303 120 Q HA 0.197 4.539 4.340 0.003 0.000 0.257 120 Q C -1.732 174.146 176.000 -0.203 0.000 0.941 120 Q CA -0.129 55.600 55.803 -0.123 0.000 0.931 120 Q CB 0.339 29.096 28.738 0.031 0.000 1.215 120 Q HN 0.366 nan 8.270 nan 0.000 0.437 121 Y N 0.000 120.361 120.300 0.101 0.000 2.660 121 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 121 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 121 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758