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 1r1c_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNFVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DFLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEHWMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 E N 0.647 120.847 120.200 -0.001 0.000 2.259 2 E HA 0.282 4.632 4.350 0.001 0.000 0.281 2 E C 0.032 176.641 176.600 0.015 0.000 1.037 2 E CA -0.154 56.238 56.400 -0.014 0.000 0.854 2 E CB 1.231 30.924 29.700 -0.013 0.000 1.051 2 E HN 0.531 nan 8.360 nan 0.000 0.409 3 c N 2.481 121.046 118.600 -0.058 0.000 2.638 3 c HA 0.353 4.923 4.570 0.001 0.000 0.282 3 c C 0.641 174.429 174.090 -0.504 0.000 1.473 3 c CA -0.164 56.133 56.329 -0.054 0.000 1.781 3 c CB -0.625 41.853 42.510 -0.053 0.000 2.780 3 c HN 0.440 nan 8.230 nan 0.000 0.531 4 S N -0.555 114.806 115.700 -0.564 0.000 2.627 4 S HA 0.825 5.296 4.470 0.001 0.000 0.283 4 S C -1.406 172.869 174.600 -0.541 0.000 1.127 4 S CA -0.382 57.347 58.200 -0.785 0.000 0.863 4 S CB 2.111 65.059 63.200 -0.419 0.000 1.121 4 S HN 0.129 nan 8.310 nan 0.000 0.479 5 V N 1.944 121.555 119.914 -0.504 0.000 2.891 5 V HA 0.479 4.599 4.120 0.001 0.000 0.304 5 V C -1.987 173.942 176.094 -0.274 0.000 1.171 5 V CA -0.727 61.421 62.300 -0.252 0.000 0.943 5 V CB 2.325 34.088 31.823 -0.101 0.000 1.037 5 V HN 0.914 nan 8.190 nan 0.000 0.427 6 D N 4.879 125.167 120.400 -0.188 0.000 2.177 6 D HA 0.633 5.273 4.640 0.001 0.000 0.247 6 D C -0.473 175.736 176.300 -0.152 0.000 1.063 6 D CA 0.294 54.196 54.000 -0.164 0.000 0.867 6 D CB 2.055 42.794 40.800 -0.101 0.000 1.168 6 D HN 0.620 nan 8.370 nan 0.000 0.445 7 I N 0.833 121.309 120.570 -0.158 0.000 2.722 7 I HA 0.288 4.458 4.170 0.001 0.000 0.295 7 I C -1.492 174.631 176.117 0.010 0.000 1.161 7 I CA -0.606 60.624 61.300 -0.116 0.000 1.032 7 I CB 1.588 39.416 38.000 -0.287 0.000 1.244 7 I HN 0.254 nan 8.210 nan 0.000 0.421 8 Q N 4.580 124.441 119.800 0.101 0.000 2.387 8 Q HA 0.713 5.053 4.340 0.001 0.000 0.273 8 Q C -0.690 175.469 176.000 0.265 0.000 1.089 8 Q CA -0.966 54.934 55.803 0.161 0.000 0.824 8 Q CB 2.442 31.247 28.738 0.112 0.000 1.367 8 Q HN 0.768 nan 8.270 nan 0.000 0.443 9 G N 1.168 110.073 108.800 0.175 0.000 2.566 9 G HA2 0.520 4.480 3.960 0.001 0.000 0.311 9 G HA3 0.520 4.480 3.960 0.001 0.000 0.311 9 G C -0.970 173.845 174.900 -0.142 0.000 1.322 9 G CA -0.426 44.592 45.100 -0.137 0.000 0.969 9 G HN 0.632 nan 8.290 nan 0.000 0.490 10 N N -0.093 118.519 118.700 -0.145 0.000 3.061 10 N HA 0.328 5.068 4.740 0.001 0.000 0.346 10 N C 0.061 175.613 175.510 0.070 0.000 1.392 10 N CA -0.803 52.249 53.050 0.004 0.000 0.762 10 N CB 0.780 39.281 38.487 0.023 0.000 1.367 10 N HN 0.147 nan 8.380 nan 0.000 0.607 11 D N -1.079 119.376 120.400 0.092 0.000 2.347 11 D HA 0.006 4.646 4.640 0.001 0.000 0.213 11 D C 0.038 176.343 176.300 0.008 0.000 0.985 11 D CA 0.900 54.952 54.000 0.087 0.000 0.879 11 D CB 0.060 40.911 40.800 0.084 0.000 0.919 11 D HN 0.538 nan 8.370 nan 0.000 0.526 12 Q N -0.276 119.509 119.800 -0.024 0.000 2.225 12 Q HA 0.319 4.659 4.340 0.001 0.000 0.259 12 Q C 0.081 175.999 176.000 -0.136 0.000 0.872 12 Q CA -0.241 55.523 55.803 -0.064 0.000 1.042 12 Q CB 0.536 29.249 28.738 -0.043 0.000 1.142 12 Q HN 0.046 nan 8.270 nan 0.000 0.463 13 M N 1.201 120.679 119.600 -0.203 0.000 2.353 13 M HA -0.231 4.249 4.480 0.001 0.000 0.202 13 M C -1.402 174.672 176.300 -0.376 0.000 0.434 13 M CA 0.804 55.867 55.300 -0.397 0.000 0.477 13 M CB -0.385 31.966 32.600 -0.415 0.000 1.592 13 M HN 0.274 nan 8.290 nan 0.000 0.895 14 Q N -0.125 119.467 119.800 -0.347 0.000 2.359 14 Q HA 0.523 4.863 4.340 0.001 0.000 0.274 14 Q C -0.947 174.914 176.000 -0.233 0.000 1.074 14 Q CA -0.457 55.207 55.803 -0.231 0.000 0.810 14 Q CB 1.791 30.477 28.738 -0.087 0.000 1.342 14 Q HN 0.217 nan 8.270 nan 0.000 0.427 15 F N 2.296 122.207 119.950 -0.064 0.000 2.375 15 F HA 0.118 4.645 4.527 0.001 0.000 0.333 15 F C 1.677 177.503 175.800 0.043 0.000 1.104 15 F CA -0.678 57.332 58.000 0.017 0.000 1.149 15 F CB 0.604 39.713 39.000 0.181 0.000 1.190 15 F HN 0.507 nan 8.300 nan 0.000 0.533 16 N N -0.434 118.432 118.700 0.277 0.000 2.461 16 N HA -0.045 4.696 4.740 0.001 0.000 0.188 16 N C 0.029 175.628 175.510 0.149 0.000 1.134 16 N CA 0.321 53.465 53.050 0.156 0.000 0.878 16 N CB 0.051 38.599 38.487 0.103 0.000 0.972 16 N HN 0.509 nan 8.380 nan 0.000 0.456 17 T N -0.929 113.748 114.554 0.206 0.000 2.900 17 T HA 0.355 4.706 4.350 0.001 0.000 0.303 17 T C -0.908 173.998 174.700 0.344 0.000 1.142 17 T CA -0.780 61.439 62.100 0.199 0.000 1.007 17 T CB 0.982 69.923 68.868 0.122 0.000 1.156 17 T HN 0.009 nan 8.240 nan 0.000 0.490 18 N N 1.422 120.292 118.700 0.283 0.000 2.235 18 N HA 0.457 5.198 4.740 0.001 0.000 0.231 18 N C -0.659 175.016 175.510 0.277 0.000 1.177 18 N CA -0.040 53.172 53.050 0.270 0.000 0.874 18 N CB 1.417 39.984 38.487 0.132 0.000 1.097 18 N HN 0.777 nan 8.380 nan 0.000 0.518 19 A N 0.624 123.654 122.820 0.350 0.000 2.512 19 A HA 0.600 4.921 4.320 0.001 0.000 0.294 19 A C -1.164 176.570 177.584 0.250 0.000 1.054 19 A CA -0.491 51.733 52.037 0.311 0.000 0.756 19 A CB 0.926 20.033 19.000 0.179 0.000 1.293 19 A HN 0.059 nan 8.150 nan 0.000 0.395 20 I N 1.352 122.079 120.570 0.262 0.000 2.603 20 I HA 0.573 4.744 4.170 0.001 0.000 0.300 20 I C -0.236 175.920 176.117 0.065 0.000 1.017 20 I CA -0.520 60.852 61.300 0.119 0.000 1.098 20 I CB 2.726 40.751 38.000 0.042 0.000 1.279 20 I HN 0.602 nan 8.210 nan 0.000 0.437 21 T N 4.758 119.317 114.554 0.007 0.000 2.812 21 T HA 0.496 4.846 4.350 0.001 0.000 0.282 21 T C -0.553 174.032 174.700 -0.193 0.000 0.990 21 T CA -0.447 61.625 62.100 -0.047 0.000 0.960 21 T CB 1.705 70.578 68.868 0.008 0.000 0.948 21 T HN 0.153 nan 8.240 nan 0.000 0.438 22 V N 3.391 123.101 119.914 -0.340 0.000 2.448 22 V HA 0.344 4.465 4.120 0.001 0.000 0.295 22 V C 0.111 176.071 176.094 -0.224 0.000 1.025 22 V CA -0.980 60.983 62.300 -0.563 0.000 0.859 22 V CB 1.840 33.144 31.823 -0.865 0.000 0.988 22 V HN 0.846 nan 8.190 nan 0.000 0.431 23 D N 4.098 124.435 120.400 -0.105 0.000 2.348 23 D HA 0.132 4.772 4.640 0.001 0.000 0.253 23 D C 1.052 177.319 176.300 -0.055 0.000 1.161 23 D CA -0.340 53.633 54.000 -0.046 0.000 0.876 23 D CB 1.303 42.103 40.800 0.000 0.000 1.160 23 D HN 0.535 nan 8.370 nan 0.000 0.459 24 K N 1.528 121.903 120.400 -0.043 0.000 2.280 24 K HA -0.125 4.195 4.320 0.001 0.000 0.202 24 K C 1.816 178.400 176.600 -0.027 0.000 1.047 24 K CA 0.758 57.023 56.287 -0.037 0.000 0.942 24 K CB -0.120 32.370 32.500 -0.016 0.000 0.739 24 K HN 0.356 nan 8.250 nan 0.000 0.457 25 S N 0.836 116.525 115.700 -0.019 0.000 2.447 25 S HA -0.078 4.393 4.470 0.001 0.000 0.233 25 S C 1.175 175.764 174.600 -0.019 0.000 1.006 25 S CA 0.077 58.268 58.200 -0.015 0.000 0.957 25 S CB -0.560 62.634 63.200 -0.010 0.000 0.773 25 S HN 0.258 nan 8.310 nan 0.000 0.507 26 c N 3.300 121.888 118.600 -0.021 0.000 2.638 26 c HA 0.214 4.784 4.570 0.001 0.000 0.410 26 c C 1.832 175.897 174.090 -0.042 0.000 1.404 26 c CA -0.234 56.082 56.329 -0.021 0.000 1.651 26 c CB -0.352 42.165 42.510 0.012 0.000 2.495 26 c HN 0.654 nan 8.230 nan 0.000 0.606 27 K N 2.069 122.442 120.400 -0.044 0.000 2.167 27 K HA -0.012 4.308 4.320 0.001 0.000 0.203 27 K C 0.616 177.171 176.600 -0.075 0.000 1.052 27 K CA 1.152 57.410 56.287 -0.047 0.000 0.956 27 K CB 0.211 32.690 32.500 -0.036 0.000 0.735 27 K HN 0.775 nan 8.250 nan 0.000 0.451 28 Q N -0.727 119.011 119.800 -0.105 0.000 2.458 28 Q HA 0.324 4.665 4.340 0.001 0.000 0.282 28 Q C -1.516 174.348 176.000 -0.226 0.000 1.106 28 Q CA -0.894 54.800 55.803 -0.182 0.000 0.814 28 Q CB 1.855 30.504 28.738 -0.150 0.000 1.425 28 Q HN -0.014 nan 8.270 nan 0.000 0.437 29 F N 0.107 119.639 119.950 -0.697 0.000 2.551 29 F HA 0.497 5.025 4.527 0.001 0.000 0.316 29 F C -0.903 174.566 175.800 -0.550 0.000 1.089 29 F CA -0.311 57.292 58.000 -0.661 0.000 0.915 29 F CB 2.323 40.816 39.000 -0.846 0.000 1.186 29 F HN 0.335 nan 8.300 nan 0.000 0.456 30 T N 4.643 118.674 114.554 -0.872 0.000 2.824 30 T HA 0.591 4.941 4.350 0.001 0.000 0.282 30 T C -1.282 173.025 174.700 -0.655 0.000 0.993 30 T CA -0.521 61.234 62.100 -0.575 0.000 0.967 30 T CB 1.473 70.085 68.868 -0.426 0.000 0.960 30 T HN 0.330 nan 8.240 nan 0.000 0.441 31 V N 5.028 124.694 119.914 -0.413 0.000 2.378 31 V HA 0.409 4.529 4.120 0.001 0.000 0.288 31 V C -0.341 175.535 176.094 -0.364 0.000 1.016 31 V CA -1.092 60.912 62.300 -0.492 0.000 0.840 31 V CB 1.351 32.720 31.823 -0.757 0.000 0.994 31 V HN 0.774 nan 8.190 nan 0.000 0.431 32 N N 4.830 123.338 118.700 -0.321 0.000 2.485 32 N HA 0.421 5.162 4.740 0.001 0.000 0.243 32 N C -0.774 174.637 175.510 -0.166 0.000 0.987 32 N CA -0.345 52.585 53.050 -0.199 0.000 0.940 32 N CB 2.379 40.770 38.487 -0.160 0.000 1.122 32 N HN 0.561 nan 8.380 nan 0.000 0.509 33 L N 2.074 123.238 121.223 -0.098 0.000 2.309 33 L HA 0.548 4.888 4.340 0.001 0.000 0.282 33 L C 0.038 176.944 176.870 0.061 0.000 1.036 33 L CA -0.199 54.633 54.840 -0.013 0.000 0.806 33 L CB 1.267 43.370 42.059 0.073 0.000 1.220 33 L HN 0.518 nan 8.230 nan 0.000 0.429 34 S N 2.062 117.822 115.700 0.101 0.000 2.632 34 S HA 0.501 4.972 4.470 0.001 0.000 0.289 34 S C -1.013 173.726 174.600 0.232 0.000 1.115 34 S CA -0.690 57.593 58.200 0.138 0.000 0.889 34 S CB 1.193 64.445 63.200 0.086 0.000 1.116 34 S HN 0.859 nan 8.310 nan 0.000 0.486 35 H N 1.816 120.955 119.070 0.115 0.000 2.792 35 H HA 0.504 5.061 4.556 0.001 0.000 0.298 35 H C -2.725 172.654 175.328 0.085 0.000 1.042 35 H CA -2.253 53.878 56.048 0.139 0.000 1.300 35 H CB 1.316 31.157 29.762 0.132 0.000 1.431 35 H HN 0.481 nan 8.280 nan 0.000 0.496 36 P HA 0.368 nan 4.420 nan 0.000 0.279 36 P C 0.084 177.533 177.300 0.247 0.000 1.282 36 P CA 0.273 63.492 63.100 0.197 0.000 0.788 36 P CB 1.259 33.040 31.700 0.135 0.000 1.139 37 G N -0.474 108.397 108.800 0.119 0.000 2.662 37 G HA2 -0.201 3.759 3.960 0.001 0.000 0.686 37 G HA3 -0.201 3.759 3.960 0.001 0.000 0.686 37 G C -0.067 174.839 174.900 0.010 0.000 1.271 37 G CA -0.079 45.087 45.100 0.109 0.000 0.816 37 G HN 0.691 nan 8.290 nan 0.000 0.608 38 N N -1.063 117.639 118.700 0.003 0.000 2.236 38 N HA 0.236 4.976 4.740 0.001 0.000 0.196 38 N C 0.787 176.260 175.510 -0.063 0.000 1.114 38 N CA -0.284 52.744 53.050 -0.036 0.000 0.859 38 N CB 0.040 38.520 38.487 -0.010 0.000 0.982 38 N HN 0.489 nan 8.380 nan 0.000 0.493 39 L N 1.886 123.072 121.223 -0.062 0.000 2.379 39 L HA 0.483 4.824 4.340 0.001 0.000 0.269 39 L C -2.038 174.752 176.870 -0.133 0.000 1.084 39 L CA -1.862 52.942 54.840 -0.061 0.000 0.802 39 L CB 1.114 43.167 42.059 -0.010 0.000 1.175 39 L HN -0.012 nan 8.230 nan 0.000 0.448 40 P HA 0.146 nan 4.420 nan 0.000 0.281 40 P C -0.459 176.824 177.300 -0.029 0.000 1.281 40 P CA -0.713 62.343 63.100 -0.073 0.000 0.811 40 P CB 0.779 32.468 31.700 -0.020 0.000 1.154 41 K N 1.058 121.471 120.400 0.021 0.000 2.288 41 K HA -0.113 4.208 4.320 0.001 0.000 0.201 41 K C 0.937 177.698 176.600 0.269 0.000 1.048 41 K CA 1.549 57.903 56.287 0.111 0.000 0.956 41 K CB -0.759 31.822 32.500 0.135 0.000 0.746 41 K HN 0.288 nan 8.250 nan 0.000 0.461 42 N N 1.694 120.532 118.700 0.230 0.000 2.494 42 N HA -0.110 4.631 4.740 0.001 0.000 0.182 42 N C 1.575 177.326 175.510 0.401 0.000 1.076 42 N CA 1.336 54.578 53.050 0.320 0.000 0.908 42 N CB 0.221 38.811 38.487 0.171 0.000 0.967 42 N HN 0.302 nan 8.380 nan 0.000 0.449 43 V N -5.242 114.810 119.914 0.230 0.000 3.480 43 V HA 0.449 4.569 4.120 0.001 0.000 0.263 43 V C 0.873 176.868 176.094 -0.164 0.000 1.442 43 V CA 0.033 62.430 62.300 0.162 0.000 1.053 43 V CB 0.058 31.932 31.823 0.085 0.000 0.846 43 V HN 0.107 nan 8.190 nan 0.000 0.440 44 M N 2.511 121.933 119.600 -0.297 0.000 3.470 44 M HA 0.653 5.133 4.480 0.001 0.000 0.454 44 M C 0.438 176.407 176.300 -0.551 0.000 1.631 44 M CA -0.513 54.531 55.300 -0.427 0.000 0.732 44 M CB 0.147 32.645 32.600 -0.170 0.000 1.454 44 M HN 0.383 nan 8.290 nan 0.000 0.521 45 G N 0.537 108.967 108.800 -0.616 0.000 2.441 45 G HA2 0.386 4.346 3.960 0.001 0.000 0.243 45 G HA3 0.386 4.346 3.960 0.001 0.000 0.243 45 G C -0.895 173.944 174.900 -0.102 0.000 1.281 45 G CA -0.002 45.032 45.100 -0.109 0.000 0.854 45 G HN 0.564 nan 8.290 nan 0.000 0.560 46 H N 0.581 119.760 119.070 0.181 0.000 2.679 46 H HA 0.377 4.933 4.556 0.001 0.000 0.360 46 H C -0.091 175.385 175.328 0.246 0.000 1.105 46 H CA -0.997 55.146 56.048 0.158 0.000 1.196 46 H CB 2.043 31.817 29.762 0.020 0.000 1.636 46 H HN 0.689 nan 8.280 nan 0.000 0.531 47 N N 0.942 119.883 118.700 0.402 0.000 2.577 47 N HA 0.349 5.089 4.740 0.001 0.000 0.285 47 N C -1.451 174.332 175.510 0.454 0.000 1.309 47 N CA -0.906 52.363 53.050 0.364 0.000 0.798 47 N CB 1.586 40.239 38.487 0.277 0.000 1.463 47 N HN 0.353 nan 8.380 nan 0.000 0.518 48 F N 0.586 120.668 119.950 0.219 0.000 2.375 48 F HA 0.635 5.162 4.527 0.000 0.000 0.361 48 F C -1.431 174.359 175.800 -0.017 0.000 1.117 48 F CA -0.652 57.421 58.000 0.122 0.000 1.037 48 F CB 0.873 39.871 39.000 -0.004 0.000 1.192 48 F HN 0.258 nan 8.300 nan 0.000 0.452 49 V N 7.309 126.845 119.914 -0.630 0.000 2.588 49 V HA 0.494 4.614 4.120 0.001 0.000 0.304 49 V C -1.089 174.290 176.094 -1.192 0.000 1.042 49 V CA -0.833 61.018 62.300 -0.748 0.000 0.877 49 V CB 1.642 33.052 31.823 -0.687 0.000 0.996 49 V HN 0.662 nan 8.190 nan 0.000 0.425 50 L N 5.008 125.816 121.223 -0.691 0.000 2.362 50 L HA 0.940 5.280 4.340 0.001 0.000 0.275 50 L C -0.002 176.774 176.870 -0.156 0.000 0.998 50 L CA 0.504 55.071 54.840 -0.454 0.000 0.820 50 L CB 1.890 43.742 42.059 -0.344 0.000 1.270 50 L HN 0.928 nan 8.230 nan 0.000 0.415 51 S N 1.131 116.908 115.700 0.129 0.000 2.776 51 S HA 0.704 5.174 4.470 0.001 0.000 0.292 51 S C -0.266 174.528 174.600 0.323 0.000 1.187 51 S CA -0.146 58.190 58.200 0.226 0.000 0.834 51 S CB 0.862 64.241 63.200 0.299 0.000 1.199 51 S HN 0.907 nan 8.310 nan 0.000 0.514 52 T N -1.177 113.538 114.554 0.268 0.000 2.855 52 T HA 0.519 4.870 4.350 0.001 0.000 0.314 52 T C 1.594 176.352 174.700 0.097 0.000 1.077 52 T CA -0.134 62.063 62.100 0.163 0.000 1.095 52 T CB 0.224 69.125 68.868 0.055 0.000 0.987 52 T HN 1.328 nan 8.240 nan 0.000 0.546 53 A N 1.538 124.364 122.820 0.011 0.000 1.972 53 A HA 0.192 4.512 4.320 0.001 0.000 0.219 53 A C 2.614 180.157 177.584 -0.068 0.000 1.169 53 A CA 1.609 53.630 52.037 -0.026 0.000 0.635 53 A CB -1.400 17.553 19.000 -0.078 0.000 0.810 53 A HN 1.229 nan 8.150 nan 0.000 0.446 54 A N -0.597 122.184 122.820 -0.065 0.000 1.968 54 A HA -0.078 4.242 4.320 0.001 0.000 0.217 54 A C 1.620 179.174 177.584 -0.050 0.000 1.169 54 A CA 1.581 53.577 52.037 -0.068 0.000 0.638 54 A CB -0.299 18.663 19.000 -0.063 0.000 0.812 54 A HN 0.385 nan 8.150 nan 0.000 0.446 55 D N -0.998 119.393 120.400 -0.016 0.000 2.355 55 D HA -0.003 4.638 4.640 0.001 0.000 0.218 55 D C 1.679 177.957 176.300 -0.037 0.000 1.004 55 D CA 0.396 54.397 54.000 0.001 0.000 0.880 55 D CB -0.056 40.778 40.800 0.057 0.000 0.911 55 D HN 0.557 nan 8.370 nan 0.000 0.528 56 M N 0.219 119.747 119.600 -0.120 0.000 2.086 56 M HA -0.271 4.209 4.480 0.001 0.000 0.261 56 M C 2.061 178.135 176.300 -0.376 0.000 1.067 56 M CA 1.566 56.628 55.300 -0.396 0.000 1.116 56 M CB 0.138 32.406 32.600 -0.554 0.000 1.348 56 M HN -0.196 nan 8.290 nan 0.000 0.407 57 Q N 0.205 119.865 119.800 -0.234 0.000 2.135 57 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 57 Q C 1.795 177.728 176.000 -0.113 0.000 0.981 57 Q CA 2.425 58.125 55.803 -0.172 0.000 0.856 57 Q CB -0.800 27.867 28.738 -0.119 0.000 0.902 57 Q HN 0.675 nan 8.270 nan 0.000 0.425 58 G N -0.967 107.788 108.800 -0.075 0.000 2.395 58 G HA2 -0.144 3.816 3.960 0.001 0.000 0.214 58 G HA3 -0.144 3.816 3.960 0.001 0.000 0.214 58 G C 1.437 176.338 174.900 0.001 0.000 1.177 58 G CA 0.788 45.871 45.100 -0.029 0.000 0.794 58 G HN 0.286 nan 8.290 nan 0.000 0.532 59 V N 0.888 120.817 119.914 0.025 0.000 2.250 59 V HA -0.247 3.873 4.120 0.001 0.000 0.250 59 V C 3.009 179.159 176.094 0.094 0.000 1.060 59 V CA 1.883 64.245 62.300 0.103 0.000 1.030 59 V CB -0.893 31.075 31.823 0.242 0.000 0.643 59 V HN 0.230 nan 8.190 nan 0.000 0.445 60 V N -0.275 119.644 119.914 0.008 0.000 2.295 60 V HA -0.272 3.848 4.120 0.001 0.000 0.246 60 V C 2.573 178.671 176.094 0.006 0.000 1.049 60 V CA 2.706 65.007 62.300 0.002 0.000 1.024 60 V CB -0.979 30.770 31.823 -0.122 0.000 0.648 60 V HN 0.639 nan 8.190 nan 0.000 0.447 61 T N -0.295 114.248 114.554 -0.018 0.000 2.737 61 T HA -0.166 4.184 4.350 0.001 0.000 0.265 61 T C 1.591 176.301 174.700 0.016 0.000 1.038 61 T CA 1.662 63.757 62.100 -0.009 0.000 1.144 61 T CB -0.372 68.483 68.868 -0.021 0.000 0.866 61 T HN 0.487 nan 8.240 nan 0.000 0.434 62 D N 0.778 121.194 120.400 0.026 0.000 2.269 62 D HA 0.031 4.671 4.640 0.001 0.000 0.208 62 D C 2.254 178.593 176.300 0.064 0.000 0.963 62 D CA 0.756 54.779 54.000 0.038 0.000 0.864 62 D CB -0.619 40.203 40.800 0.036 0.000 0.936 62 D HN 0.486 nan 8.370 nan 0.000 0.505 63 G N 1.020 109.874 108.800 0.089 0.000 2.403 63 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 63 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 63 G C 1.547 176.561 174.900 0.190 0.000 1.154 63 G CA 0.554 45.736 45.100 0.137 0.000 0.784 63 G HN 0.226 nan 8.290 nan 0.000 0.538 64 M N 1.134 120.817 119.600 0.138 0.000 2.108 64 M HA 0.023 4.503 4.480 0.001 0.000 0.261 64 M C 2.659 179.054 176.300 0.159 0.000 1.066 64 M CA 1.924 57.319 55.300 0.158 0.000 1.107 64 M CB -0.141 32.461 32.600 0.004 0.000 1.356 64 M HN 0.231 nan 8.290 nan 0.000 0.406 65 A N -0.414 122.454 122.820 0.080 0.000 2.019 65 A HA -0.118 4.202 4.320 0.001 0.000 0.219 65 A C 2.076 179.680 177.584 0.034 0.000 1.164 65 A CA 2.047 54.112 52.037 0.047 0.000 0.644 65 A CB -0.810 18.206 19.000 0.026 0.000 0.805 65 A HN 0.652 nan 8.150 nan 0.000 0.449 66 S N -1.180 114.546 115.700 0.043 0.000 2.489 66 S HA 0.366 4.837 4.470 0.001 0.000 0.228 66 S C 1.166 175.708 174.600 -0.097 0.000 0.995 66 S CA 0.734 58.929 58.200 -0.008 0.000 0.934 66 S CB -0.522 62.684 63.200 0.010 0.000 0.771 66 S HN 1.691 nan 8.310 nan 0.000 0.522 67 G N 0.937 109.656 108.800 -0.135 0.000 2.781 67 G HA2 -0.178 3.782 3.960 0.001 0.000 0.683 67 G HA3 -0.178 3.782 3.960 0.001 0.000 0.683 67 G C 0.170 174.489 174.900 -0.968 0.000 1.390 67 G CA -0.208 44.647 45.100 -0.408 0.000 0.850 67 G HN 0.322 nan 8.290 nan 0.000 0.557 68 L N 0.152 120.664 121.223 -1.184 0.000 2.046 68 L HA 0.048 4.388 4.340 0.001 0.000 0.208 68 L C 2.316 178.877 176.870 -0.514 0.000 1.077 68 L CA 3.161 57.316 54.840 -1.141 0.000 0.747 68 L CB -0.609 41.119 42.059 -0.552 0.000 0.896 68 L HN 0.869 nan 8.230 nan 0.000 0.432 69 D N -0.510 119.696 120.400 -0.322 0.000 2.218 69 D HA -0.214 4.426 4.640 0.001 0.000 0.204 69 D C 1.492 177.701 176.300 -0.152 0.000 0.976 69 D CA 1.319 55.213 54.000 -0.177 0.000 0.853 69 D CB -0.038 40.691 40.800 -0.118 0.000 0.939 69 D HN 0.368 nan 8.370 nan 0.000 0.481 70 K N 0.276 120.565 120.400 -0.186 0.000 2.520 70 K HA 0.097 4.417 4.320 0.001 0.000 0.205 70 K C -0.312 176.234 176.600 -0.089 0.000 1.035 70 K CA 0.195 56.418 56.287 -0.107 0.000 1.188 70 K CB 0.410 32.864 32.500 -0.076 0.000 0.894 70 K HN 0.028 nan 8.250 nan 0.000 0.497 71 D N -0.094 120.225 120.400 -0.135 0.000 2.945 71 D HA -0.206 4.434 4.640 0.001 0.000 0.225 71 D C -0.578 175.798 176.300 0.126 0.000 1.158 71 D CA 0.749 54.751 54.000 0.004 0.000 0.805 71 D CB -1.226 39.621 40.800 0.078 0.000 1.098 71 D HN 0.318 nan 8.370 nan 0.000 0.426 72 F N -1.965 117.985 119.950 0.001 0.000 3.079 72 F HA -0.283 4.244 4.527 0.001 0.000 0.274 72 F C 0.549 176.365 175.800 0.027 0.000 0.940 72 F CA 0.693 58.684 58.000 -0.016 0.000 0.932 72 F CB -1.530 37.440 39.000 -0.050 0.000 0.891 72 F HN 0.185 nan 8.300 nan 0.000 0.722 73 L N -0.002 121.306 121.223 0.142 0.000 2.385 73 L HA 0.351 4.691 4.340 0.001 0.000 0.273 73 L C 0.390 177.302 176.870 0.070 0.000 0.990 73 L CA -1.070 53.840 54.840 0.117 0.000 0.821 73 L CB 1.973 44.096 42.059 0.106 0.000 1.279 73 L HN 0.012 nan 8.230 nan 0.000 0.412 74 K N 4.456 124.898 120.400 0.071 0.000 2.447 74 K HA 0.177 4.498 4.320 0.001 0.000 0.281 74 K C -2.312 174.312 176.600 0.040 0.000 1.031 74 K CA -0.936 55.379 56.287 0.046 0.000 1.019 74 K CB 0.632 33.160 32.500 0.046 0.000 0.918 74 K HN 0.153 nan 8.250 nan 0.000 0.476 75 P HA -0.020 nan 4.420 nan 0.000 0.265 75 P C -1.222 176.094 177.300 0.027 0.000 1.193 75 P CA 0.320 63.435 63.100 0.024 0.000 0.765 75 P CB 0.398 32.106 31.700 0.014 0.000 0.823 76 D N 0.133 120.551 120.400 0.029 0.000 2.697 76 D HA -0.182 4.458 4.640 0.001 0.000 0.238 76 D C -0.267 176.053 176.300 0.033 0.000 1.152 76 D CA 1.097 55.115 54.000 0.029 0.000 0.666 76 D CB -1.162 39.652 40.800 0.024 0.000 1.037 76 D HN 0.405 nan 8.370 nan 0.000 0.423 77 D N 0.133 120.557 120.400 0.040 0.000 2.365 77 D HA 0.134 4.774 4.640 0.001 0.000 0.237 77 D C 1.194 177.521 176.300 0.045 0.000 1.190 77 D CA -0.028 53.999 54.000 0.045 0.000 0.867 77 D CB 0.709 41.544 40.800 0.058 0.000 1.050 77 D HN 0.103 nan 8.370 nan 0.000 0.491 78 S N 3.587 119.312 115.700 0.041 0.000 2.603 78 S HA -0.051 4.419 4.470 0.001 0.000 0.229 78 S C 1.486 176.115 174.600 0.048 0.000 0.972 78 S CA 0.273 58.498 58.200 0.041 0.000 0.935 78 S CB 0.047 63.269 63.200 0.037 0.000 0.769 78 S HN 0.454 nan 8.310 nan 0.000 0.536 79 R N 0.374 120.907 120.500 0.056 0.000 2.200 79 R HA 0.208 4.548 4.340 0.001 0.000 0.208 79 R C -0.189 176.157 176.300 0.076 0.000 1.033 79 R CA 0.303 56.445 56.100 0.070 0.000 1.000 79 R CB -0.016 30.331 30.300 0.077 0.000 0.906 79 R HN 0.298 nan 8.270 nan 0.000 0.462 80 V N 2.025 121.974 119.914 0.058 0.000 2.408 80 V HA 0.053 4.173 4.120 0.001 0.000 0.267 80 V C 1.351 177.440 176.094 -0.009 0.000 1.047 80 V CA 0.125 62.444 62.300 0.032 0.000 0.937 80 V CB 1.194 33.036 31.823 0.032 0.000 0.999 80 V HN 0.192 nan 8.190 nan 0.000 0.472 81 I N 3.633 124.165 120.570 -0.063 0.000 2.406 81 I HA 0.133 4.303 4.170 0.001 0.000 0.249 81 I C 1.115 177.113 176.117 -0.199 0.000 1.122 81 I CA 1.166 62.377 61.300 -0.148 0.000 1.431 81 I CB 0.126 37.968 38.000 -0.263 0.000 1.087 81 I HN 0.695 nan 8.210 nan 0.000 0.424 82 A N 0.919 123.624 122.820 -0.192 0.000 2.547 82 A HA 0.690 5.010 4.320 0.001 0.000 0.297 82 A C -1.113 176.480 177.584 0.014 0.000 1.056 82 A CA -0.497 51.509 52.037 -0.053 0.000 0.688 82 A CB 1.316 20.285 19.000 -0.052 0.000 1.282 82 A HN 0.209 nan 8.150 nan 0.000 0.400 83 Q N 0.393 120.247 119.800 0.091 0.000 2.340 83 Q HA 0.705 5.045 4.340 0.001 0.000 0.276 83 Q C -0.549 175.539 176.000 0.148 0.000 1.048 83 Q CA -0.472 55.392 55.803 0.101 0.000 0.832 83 Q CB 1.736 30.507 28.738 0.055 0.000 1.373 83 Q HN 0.932 nan 8.270 nan 0.000 0.409 84 T N -1.062 113.605 114.554 0.188 0.000 2.884 84 T HA 0.493 4.843 4.350 0.001 0.000 0.277 84 T C 0.118 174.906 174.700 0.146 0.000 0.976 84 T CA -0.679 61.519 62.100 0.163 0.000 0.956 84 T CB 0.946 69.927 68.868 0.188 0.000 1.113 84 T HN 0.778 nan 8.240 nan 0.000 0.554 85 K N 0.015 120.493 120.400 0.131 0.000 2.138 85 K HA 0.474 4.794 4.320 0.001 0.000 0.251 85 K C -0.358 176.346 176.600 0.173 0.000 1.015 85 K CA -1.000 55.364 56.287 0.127 0.000 0.917 85 K CB 0.249 32.807 32.500 0.097 0.000 1.021 85 K HN 0.416 nan 8.250 nan 0.000 0.485 86 L N 3.014 124.347 121.223 0.183 0.000 2.418 86 L HA 0.227 4.567 4.340 0.001 0.000 0.274 86 L C -0.375 176.616 176.870 0.202 0.000 1.135 86 L CA 0.269 55.250 54.840 0.236 0.000 0.870 86 L CB -0.097 42.124 42.059 0.270 0.000 1.154 86 L HN 0.697 nan 8.230 nan 0.000 0.462 87 I N 1.649 122.357 120.570 0.231 0.000 2.957 87 I HA 1.000 5.170 4.170 0.001 0.000 0.310 87 I C 0.145 176.388 176.117 0.210 0.000 1.063 87 I CA -0.655 60.760 61.300 0.192 0.000 1.033 87 I CB 2.041 40.159 38.000 0.196 0.000 1.230 87 I HN 0.575 nan 8.210 nan 0.000 0.447 88 G N 1.103 109.943 108.800 0.066 0.000 3.140 88 G HA2 0.520 4.480 3.960 0.001 0.000 0.271 88 G HA3 0.520 4.480 3.960 0.001 0.000 0.271 88 G C -0.818 173.756 174.900 -0.543 0.000 1.370 88 G CA -0.608 44.383 45.100 -0.181 0.000 1.014 88 G HN 0.939 nan 8.290 nan 0.000 0.541 89 S N -1.001 114.203 115.700 -0.826 0.000 2.626 89 S HA 0.342 4.813 4.470 0.001 0.000 0.303 89 S C 1.473 175.935 174.600 -0.230 0.000 1.256 89 S CA 0.778 58.623 58.200 -0.590 0.000 1.069 89 S CB 0.454 63.454 63.200 -0.333 0.000 0.807 89 S HN 2.554 nan 8.310 nan 0.000 0.500 90 G N 2.013 110.743 108.800 -0.117 0.000 2.162 90 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 90 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 90 G C -0.173 174.723 174.900 -0.006 0.000 0.976 90 G CA 0.510 45.591 45.100 -0.032 0.000 0.655 90 G HN 0.835 nan 8.290 nan 0.000 0.533 91 E N -0.197 120.003 120.200 0.001 0.000 2.267 91 E HA 0.696 5.046 4.350 0.001 0.000 0.258 91 E C 0.291 176.936 176.600 0.075 0.000 1.074 91 E CA -0.486 55.935 56.400 0.035 0.000 0.915 91 E CB 0.947 30.670 29.700 0.037 0.000 1.186 91 E HN 0.530 nan 8.360 nan 0.000 0.439 92 K N 0.277 120.717 120.400 0.065 0.000 2.551 92 K HA 0.595 4.916 4.320 0.001 0.000 0.269 92 K C -1.896 174.739 176.600 0.058 0.000 0.949 92 K CA -0.829 55.498 56.287 0.068 0.000 0.849 92 K CB 2.170 34.694 32.500 0.041 0.000 1.411 92 K HN 0.349 nan 8.250 nan 0.000 0.432 93 D N 0.093 120.526 120.400 0.056 0.000 2.736 93 D HA 0.405 5.046 4.640 0.001 0.000 0.223 93 D C -1.665 174.643 176.300 0.013 0.000 1.231 93 D CA -0.191 53.836 54.000 0.045 0.000 0.818 93 D CB 2.791 43.638 40.800 0.078 0.000 1.587 93 D HN 0.514 nan 8.370 nan 0.000 0.463 94 S N 0.805 116.501 115.700 -0.006 0.000 2.532 94 S HA 0.787 5.257 4.470 0.001 0.000 0.301 94 S C -1.438 173.153 174.600 -0.014 0.000 1.083 94 S CA -0.624 57.550 58.200 -0.043 0.000 1.025 94 S CB 1.615 64.776 63.200 -0.064 0.000 1.056 94 S HN 0.342 nan 8.310 nan 0.000 0.494 95 V N 3.390 123.288 119.914 -0.027 0.000 2.760 95 V HA 0.707 4.827 4.120 0.001 0.000 0.309 95 V C -0.920 175.193 176.094 0.031 0.000 1.077 95 V CA -0.144 62.178 62.300 0.037 0.000 0.910 95 V CB 2.328 34.224 31.823 0.122 0.000 1.008 95 V HN 0.907 nan 8.190 nan 0.000 0.424 96 T N 7.293 121.876 114.554 0.047 0.000 2.856 96 T HA 0.786 5.136 4.350 0.001 0.000 0.283 96 T C -0.886 173.894 174.700 0.134 0.000 1.008 96 T CA -0.150 61.953 62.100 0.005 0.000 0.997 96 T CB 1.221 70.047 68.868 -0.071 0.000 0.992 96 T HN 0.728 nan 8.240 nan 0.000 0.454 97 F N -0.698 119.266 119.950 0.023 0.000 2.629 97 F HA 0.739 5.266 4.527 0.001 0.000 0.316 97 F C -0.973 174.839 175.800 0.020 0.000 1.081 97 F CA -1.430 56.586 58.000 0.026 0.000 0.954 97 F CB 0.885 39.908 39.000 0.038 0.000 1.337 97 F HN 0.215 nan 8.300 nan 0.000 0.474 98 D N 1.456 121.981 120.400 0.208 0.000 2.308 98 D HA 0.217 4.858 4.640 0.001 0.000 0.251 98 D C 1.139 177.522 176.300 0.138 0.000 1.127 98 D CA -0.232 53.814 54.000 0.077 0.000 0.876 98 D CB 2.291 43.134 40.800 0.073 0.000 1.176 98 D HN 0.468 nan 8.370 nan 0.000 0.446 99 V N 2.388 122.292 119.914 -0.016 0.000 2.515 99 V HA -0.245 3.875 4.120 0.001 0.000 0.250 99 V C 2.442 178.551 176.094 0.024 0.000 1.058 99 V CA 2.084 64.379 62.300 -0.008 0.000 1.064 99 V CB -0.551 31.216 31.823 -0.094 0.000 0.675 99 V HN 0.684 nan 8.190 nan 0.000 0.461 100 S N 0.171 115.889 115.700 0.029 0.000 2.441 100 S HA -0.304 4.166 4.470 0.001 0.000 0.242 100 S C 1.809 176.443 174.600 0.058 0.000 1.018 100 S CA 1.679 59.901 58.200 0.038 0.000 0.988 100 S CB -0.564 62.658 63.200 0.037 0.000 0.778 100 S HN 0.667 nan 8.310 nan 0.000 0.498 101 K N 0.532 120.980 120.400 0.080 0.000 2.439 101 K HA 0.178 4.499 4.320 0.001 0.000 0.197 101 K C -0.006 176.618 176.600 0.040 0.000 1.041 101 K CA 0.336 56.667 56.287 0.072 0.000 0.970 101 K CB -0.305 32.246 32.500 0.086 0.000 0.773 101 K HN 0.466 nan 8.250 nan 0.000 0.479 102 L N 2.478 123.671 121.223 -0.050 0.000 2.363 102 L HA 0.130 4.471 4.340 0.001 0.000 0.286 102 L C -0.362 176.655 176.870 0.245 0.000 1.106 102 L CA -0.234 54.506 54.840 -0.167 0.000 0.859 102 L CB 0.253 41.812 42.059 -0.833 0.000 1.223 102 L HN -0.137 nan 8.230 nan 0.000 0.446 103 K N 2.133 122.815 120.400 0.470 0.000 2.172 103 K HA 0.219 4.539 4.320 0.001 0.000 0.276 103 K C -0.051 176.747 176.600 0.330 0.000 1.013 103 K CA -0.716 55.754 56.287 0.305 0.000 0.913 103 K CB 1.203 33.825 32.500 0.204 0.000 1.055 103 K HN 0.298 nan 8.250 nan 0.000 0.461 104 E N 1.178 121.502 120.200 0.206 0.000 2.608 104 E HA -0.026 4.324 4.350 0.001 0.000 0.259 104 E C 0.869 177.506 176.600 0.061 0.000 0.951 104 E CA 1.775 58.260 56.400 0.142 0.000 0.945 104 E CB 0.072 29.825 29.700 0.088 0.000 0.916 104 E HN 0.685 nan 8.360 nan 0.000 0.477 105 G N 3.267 112.062 108.800 -0.008 0.000 2.199 105 G HA2 -0.308 3.653 3.960 0.001 0.000 0.254 105 G HA3 -0.308 3.653 3.960 0.001 0.000 0.254 105 G C 0.056 174.835 174.900 -0.201 0.000 0.982 105 G CA 0.423 45.471 45.100 -0.088 0.000 0.632 105 G HN 0.575 nan 8.290 nan 0.000 0.529 106 E N -0.336 119.675 120.200 -0.314 0.000 2.322 106 E HA 0.639 4.989 4.350 0.001 0.000 0.257 106 E C -0.386 175.524 176.600 -1.149 0.000 1.155 106 E CA -0.659 55.418 56.400 -0.538 0.000 0.936 106 E CB 0.560 30.000 29.700 -0.434 0.000 1.130 106 E HN 0.500 nan 8.360 nan 0.000 0.465 107 H N -0.635 117.805 119.070 -1.051 0.000 2.538 107 H HA 0.345 4.902 4.556 0.001 0.000 0.353 107 H C -1.040 173.825 175.328 -0.773 0.000 1.109 107 H CA -0.591 54.946 56.048 -0.852 0.000 1.192 107 H CB 0.955 30.492 29.762 -0.376 0.000 1.555 107 H HN 0.325 nan 8.280 nan 0.000 0.518 108 W N 3.158 124.542 121.300 0.139 0.000 2.761 108 W HA 0.579 5.239 4.660 0.000 0.000 0.340 108 W C -0.719 175.871 176.519 0.118 0.000 1.072 108 W CA -0.683 56.724 57.345 0.104 0.000 1.215 108 W CB 1.665 31.166 29.460 0.068 0.000 1.420 108 W HN 0.377 nan 8.180 nan 0.000 0.519 109 M N 2.536 122.345 119.600 0.347 0.000 2.501 109 M HA 0.459 4.939 4.480 0.001 0.000 0.293 109 M C -0.975 175.512 176.300 0.311 0.000 1.192 109 M CA -0.772 54.680 55.300 0.255 0.000 0.886 109 M CB 2.935 35.631 32.600 0.160 0.000 1.710 109 M HN 0.270 nan 8.290 nan 0.000 0.457 110 F N 0.954 120.985 119.950 0.134 0.000 2.561 110 F HA 0.994 5.521 4.527 0.000 0.000 0.321 110 F C -1.365 174.467 175.800 0.053 0.000 1.065 110 F CA -1.233 56.598 58.000 -0.281 0.000 0.934 110 F CB 1.153 39.794 39.000 -0.599 0.000 1.215 110 F HN 0.515 nan 8.300 nan 0.000 0.471 111 F N -0.205 119.764 119.950 0.032 0.000 2.770 111 F HA 0.522 5.050 4.527 0.000 0.000 0.313 111 F C -1.515 174.464 175.800 0.299 0.000 1.154 111 F CA -1.787 56.321 58.000 0.181 0.000 0.923 111 F CB 0.390 39.404 39.000 0.024 0.000 1.301 111 F HN 0.856 nan 8.300 nan 0.000 0.449 112 C N 1.848 121.425 119.300 0.460 0.000 2.330 112 C HA 0.611 5.072 4.460 0.001 0.000 0.344 112 C C 1.443 176.629 174.990 0.326 0.000 1.273 112 C CA 0.634 59.846 59.018 0.325 0.000 1.879 112 C CB 0.404 28.240 27.740 0.161 0.000 2.376 112 C HN 1.023 nan 8.230 nan 0.000 0.534 113 T N 2.348 117.071 114.554 0.281 0.000 3.122 113 T HA 0.163 4.514 4.350 0.001 0.000 0.250 113 T C 0.265 174.950 174.700 -0.025 0.000 1.067 113 T CA -0.235 61.985 62.100 0.201 0.000 0.966 113 T CB -0.377 68.643 68.868 0.254 0.000 1.002 113 T HN 0.657 nan 8.240 nan 0.000 0.542 114 F N 3.551 123.325 119.950 -0.294 0.000 2.572 114 F HA 0.304 4.831 4.527 0.000 0.000 0.370 114 F C -2.255 173.112 175.800 -0.722 0.000 1.103 114 F CA -2.438 55.062 58.000 -0.833 0.000 1.286 114 F CB 0.482 38.903 39.000 -0.966 0.000 1.105 114 F HN -0.029 nan 8.300 nan 0.000 0.583 115 P HA 0.062 nan 4.420 nan 0.000 0.258 115 P C 0.424 177.721 177.300 -0.005 0.000 1.172 115 P CA 1.777 64.638 63.100 -0.399 0.000 0.762 115 P CB 0.268 31.658 31.700 -0.516 0.000 0.764 116 G N 2.509 111.331 108.800 0.037 0.000 2.267 116 G HA2 -0.354 3.607 3.960 0.001 0.000 0.257 116 G HA3 -0.354 3.607 3.960 0.001 0.000 0.257 116 G C 1.170 176.183 174.900 0.187 0.000 0.998 116 G CA 0.307 45.470 45.100 0.105 0.000 0.620 116 G HN 0.657 nan 8.290 nan 0.000 0.529 117 H N 1.037 120.140 119.070 0.055 0.000 2.421 117 H HA -0.070 4.486 4.556 0.001 0.000 0.298 117 H C 2.943 178.254 175.328 -0.028 0.000 1.087 117 H CA 1.560 57.610 56.048 0.004 0.000 1.330 117 H CB 0.081 29.855 29.762 0.019 0.000 1.388 117 H HN 0.675 nan 8.280 nan 0.000 0.526 118 S N 0.846 116.622 115.700 0.127 0.000 2.500 118 S HA -0.069 4.402 4.470 0.001 0.000 0.239 118 S C 2.299 176.899 174.600 0.000 0.000 0.989 118 S CA 0.513 58.751 58.200 0.064 0.000 0.951 118 S CB -0.148 63.062 63.200 0.017 0.000 0.759 118 S HN 0.438 nan 8.310 nan 0.000 0.523 119 A N 1.948 124.765 122.820 -0.005 0.000 1.917 119 A HA 0.028 4.349 4.320 0.001 0.000 0.219 119 A C 2.276 179.839 177.584 -0.035 0.000 1.182 119 A CA 1.746 53.768 52.037 -0.025 0.000 0.633 119 A CB -0.620 18.369 19.000 -0.018 0.000 0.819 119 A HN 0.601 nan 8.150 nan 0.000 0.448 120 L N -2.212 118.982 121.223 -0.049 0.000 2.500 120 L HA 0.237 4.578 4.340 0.001 0.000 0.219 120 L C 0.776 177.611 176.870 -0.058 0.000 1.057 120 L CA 0.025 54.828 54.840 -0.063 0.000 0.854 120 L CB -0.024 41.975 42.059 -0.100 0.000 1.078 120 L HN 0.287 nan 8.230 nan 0.000 0.480 121 M N 2.875 122.423 119.600 -0.086 0.000 2.852 121 M HA 0.208 4.688 4.480 0.001 0.000 0.321 121 M C -0.517 175.871 176.300 0.146 0.000 1.337 121 M CA 0.239 55.468 55.300 -0.118 0.000 1.406 121 M CB 0.024 32.336 32.600 -0.481 0.000 1.152 121 M HN 0.042 nan 8.290 nan 0.000 0.508 122 K N 1.046 121.525 120.400 0.131 0.000 2.607 122 K HA 0.895 5.215 4.320 0.001 0.000 0.287 122 K C -1.263 175.129 176.600 -0.347 0.000 0.996 122 K CA -0.626 55.624 56.287 -0.061 0.000 0.876 122 K CB 2.165 34.644 32.500 -0.036 0.000 1.496 122 K HN 0.513 nan 8.250 nan 0.000 0.415 123 G N 0.102 108.445 108.800 -0.761 0.000 2.342 123 G HA2 0.402 4.362 3.960 0.001 0.000 0.297 123 G HA3 0.402 4.362 3.960 0.001 0.000 0.297 123 G C -1.446 173.166 174.900 -0.480 0.000 1.313 123 G CA -0.210 44.506 45.100 -0.639 0.000 0.830 123 G HN 0.891 nan 8.290 nan 0.000 0.506 124 T N -1.780 112.764 114.554 -0.017 0.000 2.895 124 T HA 0.741 5.091 4.350 0.001 0.000 0.283 124 T C -0.478 174.447 174.700 0.375 0.000 1.014 124 T CA -0.640 61.562 62.100 0.171 0.000 1.037 124 T CB 1.889 70.844 68.868 0.145 0.000 1.006 124 T HN 0.997 nan 8.240 nan 0.000 0.468 125 L N 2.745 124.209 121.223 0.401 0.000 2.362 125 L HA 0.777 5.117 4.340 0.001 0.000 0.275 125 L C -0.382 176.722 176.870 0.390 0.000 0.998 125 L CA -0.274 54.779 54.840 0.356 0.000 0.820 125 L CB 2.044 44.295 42.059 0.320 0.000 1.270 125 L HN 1.165 nan 8.230 nan 0.000 0.415 126 T N 1.066 115.766 114.554 0.242 0.000 2.903 126 T HA 0.414 4.764 4.350 0.001 0.000 0.299 126 T C 0.709 175.467 174.700 0.097 0.000 1.093 126 T CA -0.822 61.443 62.100 0.276 0.000 1.002 126 T CB 1.512 70.483 68.868 0.172 0.000 1.127 126 T HN 0.551 nan 8.240 nan 0.000 0.488 127 L N 0.291 121.587 121.223 0.121 0.000 2.209 127 L HA 0.431 4.771 4.340 0.001 0.000 0.207 127 L C 1.217 178.094 176.870 0.011 0.000 1.094 127 L CA 0.766 55.604 54.840 -0.003 0.000 0.790 127 L CB -0.069 42.004 42.059 0.024 0.000 0.932 127 L HN 0.748 nan 8.230 nan 0.000 0.447 128 K N 0.000 120.430 120.400 0.051 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.307 56.287 0.034 0.000 0.838 128 K CB 0.000 32.512 32.500 0.020 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543