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 1i9j_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVVTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNSYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE PTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.269 176.300 -0.051 0.000 2.045 1 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 V N 2.265 122.134 119.914 -0.075 0.000 2.372 2 V HA 0.232 4.353 4.120 0.001 0.000 0.261 2 V C 0.504 176.568 176.094 -0.050 0.000 1.055 2 V CA -0.580 61.660 62.300 -0.101 0.000 0.930 2 V CB 1.123 32.854 31.823 -0.152 0.000 1.031 2 V HN 0.336 nan 8.190 nan 0.000 0.479 3 V N 6.491 126.389 119.914 -0.028 0.000 2.470 3 V HA 0.130 4.251 4.120 0.001 0.000 0.276 3 V C 0.284 176.386 176.094 0.013 0.000 1.040 3 V CA -0.129 62.173 62.300 0.004 0.000 1.008 3 V CB 1.275 33.104 31.823 0.010 0.000 0.990 3 V HN 0.606 nan 8.190 nan 0.000 0.477 4 V N 4.873 124.806 119.914 0.032 0.000 2.318 4 V HA 0.279 4.400 4.120 0.001 0.000 0.271 4 V C 0.464 176.601 176.094 0.072 0.000 1.030 4 V CA -0.284 62.042 62.300 0.043 0.000 0.844 4 V CB 1.305 33.144 31.823 0.027 0.000 1.015 4 V HN 0.928 nan 8.190 nan 0.000 0.460 5 T N 5.562 120.158 114.554 0.070 0.000 2.767 5 T HA 0.390 4.741 4.350 0.001 0.000 0.288 5 T C -0.287 174.473 174.700 0.099 0.000 0.963 5 T CA -0.137 62.010 62.100 0.078 0.000 1.019 5 T CB 1.104 70.008 68.868 0.061 0.000 0.923 5 T HN 0.705 nan 8.240 nan 0.000 0.468 6 Q N 2.053 121.919 119.800 0.109 0.000 2.337 6 Q HA 0.622 4.963 4.340 0.001 0.000 0.266 6 Q C -0.781 175.288 176.000 0.116 0.000 1.023 6 Q CA -0.715 55.170 55.803 0.137 0.000 0.829 6 Q CB 1.392 30.223 28.738 0.155 0.000 1.306 6 Q HN 0.843 nan 8.270 nan 0.000 0.449 7 T N 0.516 115.146 114.554 0.127 0.000 2.923 7 T HA 0.627 4.978 4.350 0.001 0.000 0.311 7 T C -2.792 171.964 174.700 0.093 0.000 1.183 7 T CA -1.505 60.651 62.100 0.092 0.000 1.020 7 T CB 1.814 70.724 68.868 0.071 0.000 1.165 7 T HN 0.367 nan 8.240 nan 0.000 0.482 8 P HA 0.288 nan 4.420 nan 0.000 0.279 8 P C 0.570 177.904 177.300 0.056 0.000 1.282 8 P CA -0.817 62.315 63.100 0.052 0.000 0.788 8 P CB 1.361 33.083 31.700 0.038 0.000 1.139 9 L N -1.280 119.968 121.223 0.043 0.000 2.375 9 L HA 0.139 4.480 4.340 0.001 0.000 0.215 9 L C 0.776 177.668 176.870 0.037 0.000 1.108 9 L CA 0.828 55.690 54.840 0.037 0.000 0.830 9 L CB 0.089 42.165 42.059 0.027 0.000 0.959 9 L HN 0.358 nan 8.230 nan 0.000 0.457 10 S N -0.295 115.429 115.700 0.040 0.000 2.572 10 S HA 0.530 5.001 4.470 0.001 0.000 0.274 10 S C -1.565 173.064 174.600 0.048 0.000 1.150 10 S CA -0.600 57.629 58.200 0.048 0.000 0.944 10 S CB 1.574 64.796 63.200 0.036 0.000 1.071 10 S HN 0.078 nan 8.310 nan 0.000 0.479 11 L N 6.263 127.521 121.223 0.059 0.000 2.446 11 L HA 0.737 5.077 4.340 0.001 0.000 0.268 11 L C -2.931 173.974 176.870 0.058 0.000 0.975 11 L CA -1.677 53.190 54.840 0.045 0.000 0.848 11 L CB 1.696 43.768 42.059 0.021 0.000 1.225 11 L HN 0.375 nan 8.230 nan 0.000 0.410 12 P HA 0.500 nan 4.420 nan 0.000 0.284 12 P C -1.564 175.767 177.300 0.051 0.000 1.253 12 P CA -0.366 62.783 63.100 0.083 0.000 0.800 12 P CB 1.715 33.472 31.700 0.094 0.000 0.961 13 V N 2.070 122.014 119.914 0.049 0.000 2.852 13 V HA 0.416 4.537 4.120 0.001 0.000 0.300 13 V C -0.679 175.420 176.094 0.009 0.000 1.205 13 V CA -0.447 61.862 62.300 0.015 0.000 0.940 13 V CB 2.150 33.965 31.823 -0.014 0.000 1.047 13 V HN 0.691 nan 8.190 nan 0.000 0.429 14 S N 6.627 122.326 115.700 -0.002 0.000 2.601 14 S HA 0.655 5.126 4.470 0.001 0.000 0.271 14 S C -0.030 174.553 174.600 -0.029 0.000 1.305 14 S CA -0.690 57.501 58.200 -0.015 0.000 1.022 14 S CB 1.132 64.326 63.200 -0.009 0.000 0.940 14 S HN 0.848 nan 8.310 nan 0.000 0.525 15 L N 2.246 123.447 121.223 -0.037 0.000 2.601 15 L HA 0.302 4.643 4.340 0.001 0.000 0.277 15 L C 1.652 178.501 176.870 -0.036 0.000 1.219 15 L CA 1.056 55.873 54.840 -0.037 0.000 0.915 15 L CB -0.467 41.569 42.059 -0.039 0.000 1.160 15 L HN 1.243 nan 8.230 nan 0.000 0.494 16 G N 1.540 110.315 108.800 -0.042 0.000 2.176 16 G HA2 -0.250 3.711 3.960 0.001 0.000 0.253 16 G HA3 -0.250 3.711 3.960 0.001 0.000 0.253 16 G C 0.187 175.057 174.900 -0.051 0.000 0.979 16 G CA 0.191 45.264 45.100 -0.044 0.000 0.641 16 G HN 0.633 nan 8.290 nan 0.000 0.530 17 D N 0.058 120.426 120.400 -0.052 0.000 2.507 17 D HA 0.605 5.245 4.640 0.001 0.000 0.280 17 D C 0.693 176.946 176.300 -0.079 0.000 1.219 17 D CA -0.081 53.886 54.000 -0.055 0.000 1.085 17 D CB 0.561 41.336 40.800 -0.041 0.000 1.134 17 D HN 0.385 nan 8.370 nan 0.000 0.583 18 Q N -0.835 118.917 119.800 -0.080 0.000 2.345 18 Q HA 0.721 5.062 4.340 0.001 0.000 0.268 18 Q C -1.235 174.702 176.000 -0.106 0.000 1.054 18 Q CA -1.071 54.667 55.803 -0.108 0.000 0.835 18 Q CB 2.277 30.957 28.738 -0.098 0.000 1.339 18 Q HN 0.401 nan 8.270 nan 0.000 0.447 19 A N 1.076 123.809 122.820 -0.144 0.000 2.449 19 A HA 0.791 5.112 4.320 0.001 0.000 0.302 19 A C -1.117 176.364 177.584 -0.172 0.000 1.048 19 A CA -0.580 51.373 52.037 -0.139 0.000 0.708 19 A CB 1.928 20.839 19.000 -0.149 0.000 1.274 19 A HN 0.524 nan 8.150 nan 0.000 0.410 20 S N 0.849 116.467 115.700 -0.136 0.000 2.521 20 S HA 0.701 5.171 4.470 0.001 0.000 0.295 20 S C -0.733 173.799 174.600 -0.114 0.000 1.098 20 S CA -0.296 57.819 58.200 -0.142 0.000 0.999 20 S CB 1.005 64.150 63.200 -0.092 0.000 1.034 20 S HN 0.548 nan 8.310 nan 0.000 0.483 21 I N 1.795 122.274 120.570 -0.151 0.000 2.474 21 I HA 0.466 4.637 4.170 0.001 0.000 0.294 21 I C 0.011 176.194 176.117 0.111 0.000 1.005 21 I CA -0.494 60.785 61.300 -0.036 0.000 1.113 21 I CB 2.104 40.063 38.000 -0.069 0.000 1.289 21 I HN 0.480 nan 8.210 nan 0.000 0.436 22 S N 4.605 120.430 115.700 0.209 0.000 2.475 22 S HA 0.554 5.025 4.470 0.001 0.000 0.298 22 S C -1.070 173.748 174.600 0.364 0.000 1.119 22 S CA -0.417 57.943 58.200 0.267 0.000 1.085 22 S CB 1.211 64.499 63.200 0.147 0.000 1.028 22 S HN 0.745 nan 8.310 nan 0.000 0.489 23 c N 5.774 124.612 118.600 0.397 0.000 2.446 23 c HA 0.773 5.344 4.570 0.001 0.000 0.329 23 c C -0.725 173.513 174.090 0.247 0.000 1.166 23 c CA -0.570 55.927 56.329 0.281 0.000 1.341 23 c CB 0.445 43.035 42.510 0.134 0.000 1.970 23 c HN 1.070 nan 8.230 nan 0.000 0.452 24 R N 3.689 124.286 120.500 0.161 0.000 2.575 24 R HA 0.653 4.994 4.340 0.001 0.000 0.293 24 R C -0.398 175.961 176.300 0.098 0.000 0.983 24 R CA -0.006 56.166 56.100 0.121 0.000 0.887 24 R CB 1.904 32.242 30.300 0.063 0.000 1.184 24 R HN 0.904 nan 8.270 nan 0.000 0.445 25 S N 1.390 117.155 115.700 0.109 0.000 2.578 25 S HA 0.139 4.610 4.470 0.001 0.000 0.283 25 S C 0.820 175.431 174.600 0.019 0.000 1.195 25 S CA -0.522 57.717 58.200 0.065 0.000 1.050 25 S CB 1.790 65.049 63.200 0.097 0.000 1.012 25 S HN 0.697 nan 8.310 nan 0.000 0.511 26 S N 0.383 116.077 115.700 -0.009 0.000 2.607 26 S HA 0.113 4.583 4.470 0.001 0.000 0.224 26 S C 0.354 174.925 174.600 -0.048 0.000 0.969 26 S CA -0.128 58.058 58.200 -0.024 0.000 0.927 26 S CB -0.521 62.663 63.200 -0.026 0.000 0.772 26 S HN 0.845 nan 8.310 nan 0.000 0.533 27 Q N 0.133 119.895 119.800 -0.063 0.000 2.522 27 Q HA 0.423 4.763 4.340 0.001 0.000 0.285 27 Q C -1.201 174.773 176.000 -0.044 0.000 0.982 27 Q CA -0.536 55.212 55.803 -0.092 0.000 0.805 27 Q CB 1.912 30.522 28.738 -0.214 0.000 1.457 27 Q HN 0.224 nan 8.270 nan 0.000 0.394 28 S N 1.171 116.867 115.700 -0.006 0.000 2.568 28 S HA 0.124 4.594 4.470 0.001 0.000 0.282 28 S C 0.911 175.614 174.600 0.172 0.000 1.338 28 S CA -0.224 58.023 58.200 0.078 0.000 1.045 28 S CB 0.213 63.459 63.200 0.078 0.000 0.873 28 S HN 0.521 nan 8.310 nan 0.000 0.516 29 I N 4.353 125.068 120.570 0.241 0.000 3.883 29 I HA 0.109 4.280 4.170 0.001 0.000 0.326 29 I C 0.733 176.987 176.117 0.229 0.000 1.283 29 I CA 0.343 61.808 61.300 0.275 0.000 1.161 29 I CB -0.770 37.377 38.000 0.245 0.000 1.012 29 I HN 0.582 nan 8.210 nan 0.000 0.421 30 V N 0.379 120.409 119.914 0.193 0.000 2.521 30 V HA 0.171 4.292 4.120 0.001 0.000 0.286 30 V C 0.592 176.762 176.094 0.127 0.000 1.034 30 V CA -0.228 62.149 62.300 0.129 0.000 1.045 30 V CB 0.383 32.263 31.823 0.095 0.000 0.974 30 V HN 0.229 nan 8.190 nan 0.000 0.480 31 H N 3.770 122.854 119.070 0.023 0.000 2.495 31 H HA 0.353 4.909 4.556 0.001 0.000 0.350 31 H C 1.253 176.593 175.328 0.020 0.000 1.202 31 H CA 0.343 56.405 56.048 0.023 0.000 1.322 31 H CB 2.175 32.018 29.762 0.135 0.000 1.544 31 H HN 0.848 nan 8.280 nan 0.000 0.565 32 S N 1.617 117.201 115.700 -0.194 0.000 2.383 32 S HA -0.251 4.220 4.470 0.001 0.000 0.229 32 S C 1.543 176.253 174.600 0.183 0.000 1.030 32 S CA 1.661 59.858 58.200 -0.005 0.000 1.002 32 S CB -0.297 62.849 63.200 -0.090 0.000 0.829 32 S HN 0.765 nan 8.310 nan 0.000 0.467 33 N N 1.209 120.164 118.700 0.424 0.000 2.573 33 N HA 0.118 4.859 4.740 0.001 0.000 0.187 33 N C 1.135 176.714 175.510 0.114 0.000 1.107 33 N CA 1.048 54.224 53.050 0.209 0.000 0.918 33 N CB -0.670 37.905 38.487 0.146 0.000 0.966 33 N HN 0.454 nan 8.380 nan 0.000 0.448 34 G N -1.488 107.381 108.800 0.115 0.000 2.194 34 G HA2 -0.269 3.692 3.960 0.001 0.000 0.236 34 G HA3 -0.269 3.692 3.960 0.001 0.000 0.236 34 G C -0.272 174.628 174.900 -0.000 0.000 0.987 34 G CA -0.037 45.093 45.100 0.050 0.000 0.635 34 G HN 0.457 nan 8.290 nan 0.000 0.520 35 N N 0.399 119.067 118.700 -0.054 0.000 2.463 35 N HA 0.585 5.325 4.740 0.001 0.000 0.270 35 N C -0.588 174.727 175.510 -0.325 0.000 1.205 35 N CA 0.199 53.095 53.050 -0.257 0.000 0.974 35 N CB 1.392 39.579 38.487 -0.500 0.000 1.197 35 N HN 0.115 nan 8.380 nan 0.000 0.504 36 S N 1.150 116.606 115.700 -0.407 0.000 2.733 36 S HA 0.262 4.733 4.470 0.001 0.000 0.307 36 S C -0.666 173.685 174.600 -0.415 0.000 1.127 36 S CA -0.547 57.491 58.200 -0.269 0.000 1.097 36 S CB 0.007 63.183 63.200 -0.040 0.000 1.003 36 S HN 0.369 nan 8.310 nan 0.000 0.477 37 Y N 2.728 122.991 120.300 -0.062 0.000 2.851 37 Y HA 0.225 4.775 4.550 0.001 0.000 0.369 37 Y C 0.347 176.130 175.900 -0.196 0.000 1.226 37 Y CA -0.402 57.641 58.100 -0.095 0.000 1.949 37 Y CB -0.002 38.402 38.460 -0.094 0.000 2.059 37 Y HN 0.394 nan 8.280 nan 0.000 0.420 38 L N 2.657 123.742 121.223 -0.231 0.000 2.275 38 L HA 0.457 4.798 4.340 0.001 0.000 0.288 38 L C -0.378 176.345 176.870 -0.245 0.000 1.046 38 L CA -0.139 54.441 54.840 -0.434 0.000 0.805 38 L CB 0.993 42.432 42.059 -1.033 0.000 1.193 38 L HN 0.496 nan 8.230 nan 0.000 0.426 39 E N 3.741 123.818 120.200 -0.205 0.000 2.378 39 E HA 0.466 4.817 4.350 0.001 0.000 0.265 39 E C -1.823 174.618 176.600 -0.265 0.000 0.932 39 E CA -0.569 55.773 56.400 -0.096 0.000 0.795 39 E CB 1.909 31.642 29.700 0.054 0.000 1.296 39 E HN 0.477 nan 8.360 nan 0.000 0.438 40 W N 0.451 121.686 121.300 -0.108 0.000 2.883 40 W HA 0.470 5.131 4.660 0.001 0.000 0.335 40 W C -1.128 175.267 176.519 -0.206 0.000 1.083 40 W CA -0.384 56.974 57.345 0.023 0.000 1.233 40 W CB 1.132 30.664 29.460 0.120 0.000 1.412 40 W HN 0.426 nan 8.180 nan 0.000 0.490 41 Y N 2.246 122.828 120.300 0.470 0.000 2.570 41 Y HA 0.722 5.273 4.550 0.001 0.000 0.345 41 Y C -0.744 175.294 175.900 0.231 0.000 1.014 41 Y CA -1.442 56.824 58.100 0.277 0.000 1.063 41 Y CB 1.908 40.482 38.460 0.191 0.000 1.272 41 Y HN 0.184 nan 8.280 nan 0.000 0.477 42 L N 2.301 123.636 121.223 0.187 0.000 2.410 42 L HA 0.518 4.859 4.340 0.001 0.000 0.270 42 L C -1.286 175.570 176.870 -0.022 0.000 0.983 42 L CA -0.599 54.160 54.840 -0.135 0.000 0.822 42 L CB 2.085 43.888 42.059 -0.427 0.000 1.285 42 L HN 0.732 nan 8.230 nan 0.000 0.409 43 Q N 4.464 124.266 119.800 0.004 0.000 2.339 43 Q HA 0.427 4.768 4.340 0.001 0.000 0.268 43 Q C -1.163 174.836 176.000 -0.002 0.000 1.027 43 Q CA -0.651 55.166 55.803 0.024 0.000 0.759 43 Q CB 1.262 30.049 28.738 0.081 0.000 1.244 43 Q HN 0.664 nan 8.270 nan 0.000 0.464 44 K N 4.029 124.418 120.400 -0.018 0.000 2.154 44 K HA 0.343 4.664 4.320 0.001 0.000 0.264 44 K C -2.278 174.328 176.600 0.009 0.000 1.008 44 K CA -1.756 54.526 56.287 -0.007 0.000 0.937 44 K CB 0.601 33.096 32.500 -0.008 0.000 1.002 44 K HN 0.498 nan 8.250 nan 0.000 0.469 45 P HA -0.130 nan 4.420 nan 0.000 0.260 45 P C 0.468 177.776 177.300 0.014 0.000 1.172 45 P CA 0.881 63.996 63.100 0.025 0.000 0.760 45 P CB 0.294 32.012 31.700 0.030 0.000 0.773 46 G N 2.129 110.936 108.800 0.013 0.000 2.162 46 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 46 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 46 G C 0.019 174.915 174.900 -0.006 0.000 0.976 46 G CA 0.034 45.136 45.100 0.004 0.000 0.655 46 G HN 0.623 nan 8.290 nan 0.000 0.533 47 Q N -0.435 119.359 119.800 -0.009 0.000 2.495 47 Q HA 0.697 5.038 4.340 0.001 0.000 0.283 47 Q C -0.160 175.820 176.000 -0.033 0.000 1.097 47 Q CA -0.580 55.212 55.803 -0.018 0.000 0.836 47 Q CB 1.610 30.341 28.738 -0.012 0.000 1.426 47 Q HN 0.235 nan 8.270 nan 0.000 0.459 48 S N 1.400 117.075 115.700 -0.042 0.000 2.632 48 S HA 0.404 4.875 4.470 0.001 0.000 0.271 48 S C -2.334 172.226 174.600 -0.068 0.000 1.260 48 S CA -1.021 57.136 58.200 -0.070 0.000 1.010 48 S CB 0.474 63.633 63.200 -0.069 0.000 0.965 48 S HN 0.324 nan 8.310 nan 0.000 0.534 49 P HA 0.294 nan 4.420 nan 0.000 0.272 49 P C -0.845 176.456 177.300 0.002 0.000 1.230 49 P CA -0.255 62.794 63.100 -0.086 0.000 0.788 49 P CB 0.422 31.960 31.700 -0.270 0.000 0.949 50 K N 1.060 121.529 120.400 0.114 0.000 2.464 50 K HA 0.448 4.769 4.320 0.001 0.000 0.253 50 K C -1.055 175.678 176.600 0.222 0.000 0.933 50 K CA -1.062 55.307 56.287 0.137 0.000 0.801 50 K CB 1.690 34.230 32.500 0.067 0.000 1.271 50 K HN 0.222 nan 8.250 nan 0.000 0.430 51 L N 3.699 124.976 121.223 0.090 0.000 2.410 51 L HA 0.139 4.479 4.340 0.001 0.000 0.273 51 L C -0.128 176.707 176.870 -0.059 0.000 1.152 51 L CA 0.683 55.395 54.840 -0.215 0.000 0.855 51 L CB 0.159 41.901 42.059 -0.529 0.000 1.129 51 L HN 0.777 nan 8.230 nan 0.000 0.463 52 L N 4.748 125.917 121.223 -0.091 0.000 2.588 52 L HA 0.354 4.695 4.340 0.001 0.000 0.194 52 L C -0.231 176.703 176.870 0.107 0.000 1.070 52 L CA -0.127 54.722 54.840 0.015 0.000 0.852 52 L CB 0.262 42.308 42.059 -0.021 0.000 1.199 52 L HN 0.413 nan 8.230 nan 0.000 0.486 53 I N -0.226 120.411 120.570 0.111 0.000 2.647 53 I HA 0.325 4.496 4.170 0.001 0.000 0.295 53 I C -1.234 174.977 176.117 0.157 0.000 1.078 53 I CA -0.637 60.749 61.300 0.143 0.000 1.048 53 I CB 1.829 39.964 38.000 0.224 0.000 1.239 53 I HN 0.042 nan 8.210 nan 0.000 0.421 54 Y N 1.680 122.014 120.300 0.056 0.000 2.581 54 Y HA 0.577 5.128 4.550 0.001 0.000 0.345 54 Y C 0.097 176.018 175.900 0.034 0.000 1.036 54 Y CA -1.661 56.453 58.100 0.025 0.000 1.042 54 Y CB 1.283 39.756 38.460 0.022 0.000 1.289 54 Y HN 0.575 nan 8.280 nan 0.000 0.471 55 K N 2.356 122.828 120.400 0.119 0.000 3.257 55 K HA -0.228 4.093 4.320 0.001 0.000 0.270 55 K C 0.291 176.848 176.600 -0.072 0.000 0.984 55 K CA 0.813 57.087 56.287 -0.022 0.000 0.739 55 K CB -1.376 31.132 32.500 0.014 0.000 1.351 55 K HN 0.894 nan 8.250 nan 0.000 0.463 56 V N -2.965 116.914 119.914 -0.060 0.000 0.497 56 V HA -0.477 3.644 4.120 0.001 0.000 0.092 56 V C 1.206 177.357 176.094 0.095 0.000 2.331 56 V CA 2.716 65.035 62.300 0.031 0.000 3.613 56 V CB -1.333 30.544 31.823 0.090 0.000 0.899 56 V HN 0.843 nan 8.190 nan 0.000 0.942 57 S N -1.611 114.087 115.700 -0.003 0.000 2.780 57 S HA 0.285 4.756 4.470 0.001 0.000 0.248 57 S C 0.076 174.601 174.600 -0.124 0.000 1.036 57 S CA -0.132 58.055 58.200 -0.021 0.000 1.061 57 S CB 0.129 63.330 63.200 0.001 0.000 1.037 57 S HN 0.675 nan 8.310 nan 0.000 0.584 58 N N 2.798 121.312 118.700 -0.310 0.000 2.419 58 N HA 0.267 5.008 4.740 0.001 0.000 0.264 58 N C -0.682 174.530 175.510 -0.495 0.000 1.031 58 N CA -0.209 52.514 53.050 -0.545 0.000 0.951 58 N CB 1.019 38.862 38.487 -1.073 0.000 1.101 58 N HN 0.304 nan 8.380 nan 0.000 0.488 59 R N 1.598 121.998 120.500 -0.166 0.000 2.340 59 R HA 0.172 4.513 4.340 0.001 0.000 0.300 59 R C -0.028 176.402 176.300 0.217 0.000 1.069 59 R CA -0.451 55.669 56.100 0.034 0.000 0.984 59 R CB 0.591 30.922 30.300 0.052 0.000 1.003 59 R HN 0.396 nan 8.270 nan 0.000 0.459 60 F N 1.767 121.816 119.950 0.165 0.000 2.471 60 F HA -0.002 4.526 4.527 0.001 0.000 0.353 60 F C 0.814 176.677 175.800 0.104 0.000 1.113 60 F CA -0.032 58.097 58.000 0.215 0.000 1.262 60 F CB 0.975 40.061 39.000 0.143 0.000 1.146 60 F HN 0.373 nan 8.300 nan 0.000 0.578 61 S N 3.653 118.966 115.700 -0.645 0.000 2.626 61 S HA 0.335 4.805 4.470 0.001 0.000 0.303 61 S C 0.967 175.318 174.600 -0.416 0.000 1.256 61 S CA 1.203 59.097 58.200 -0.509 0.000 1.069 61 S CB -0.606 62.252 63.200 -0.571 0.000 0.807 61 S HN 1.449 nan 8.310 nan 0.000 0.500 62 G N 3.139 111.832 108.800 -0.178 0.000 2.284 62 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 62 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 62 G C 0.079 174.962 174.900 -0.028 0.000 1.009 62 G CA -0.135 44.909 45.100 -0.094 0.000 0.625 62 G HN 0.956 nan 8.290 nan 0.000 0.501 63 V N 3.485 123.391 119.914 -0.013 0.000 2.572 63 V HA 0.399 4.520 4.120 0.001 0.000 0.291 63 V C -1.244 174.898 176.094 0.080 0.000 1.039 63 V CA -0.816 61.486 62.300 0.004 0.000 1.055 63 V CB 0.971 32.789 31.823 -0.009 0.000 0.969 63 V HN 0.228 nan 8.190 nan 0.000 0.482 64 P HA 0.072 nan 4.420 nan 0.000 0.269 64 P C 0.474 177.918 177.300 0.241 0.000 1.209 64 P CA -0.218 63.011 63.100 0.215 0.000 0.776 64 P CB 0.413 32.288 31.700 0.292 0.000 0.876 65 D N 3.041 123.516 120.400 0.126 0.000 2.384 65 D HA -0.166 4.475 4.640 0.001 0.000 0.222 65 D C 1.031 177.362 176.300 0.053 0.000 0.976 65 D CA 0.932 54.982 54.000 0.083 0.000 0.915 65 D CB -0.217 40.606 40.800 0.038 0.000 0.896 65 D HN 0.336 nan 8.370 nan 0.000 0.523 66 R N -0.568 119.956 120.500 0.039 0.000 2.148 66 R HA 0.013 4.354 4.340 0.001 0.000 0.227 66 R C 0.201 176.344 176.300 -0.262 0.000 1.103 66 R CA 0.374 56.387 56.100 -0.144 0.000 0.983 66 R CB -0.261 29.883 30.300 -0.259 0.000 0.874 66 R HN 0.193 nan 8.270 nan 0.000 0.451 67 F N 1.476 121.410 119.950 -0.027 0.000 2.390 67 F HA 0.133 4.661 4.527 0.001 0.000 0.361 67 F C 0.591 176.352 175.800 -0.065 0.000 1.124 67 F CA -0.494 57.476 58.000 -0.050 0.000 1.149 67 F CB 1.104 40.102 39.000 -0.003 0.000 1.160 67 F HN -0.125 nan 8.300 nan 0.000 0.501 68 S N 1.764 117.473 115.700 0.015 0.000 2.542 68 S HA 0.947 5.418 4.470 0.001 0.000 0.293 68 S C -0.410 174.152 174.600 -0.064 0.000 1.089 68 S CA -0.802 57.391 58.200 -0.012 0.000 0.961 68 S CB 1.910 65.091 63.200 -0.032 0.000 1.062 68 S HN 0.800 nan 8.310 nan 0.000 0.483 69 G N 0.461 109.250 108.800 -0.019 0.000 2.498 69 G HA2 0.780 4.741 3.960 0.001 0.000 0.312 69 G HA3 0.780 4.741 3.960 0.001 0.000 0.312 69 G C -0.765 174.191 174.900 0.095 0.000 1.230 69 G CA -0.552 44.558 45.100 0.017 0.000 0.968 69 G HN 1.645 nan 8.290 nan 0.000 0.481 70 S N -1.177 114.633 115.700 0.183 0.000 2.636 70 S HA 0.939 5.410 4.470 0.001 0.000 0.266 70 S C -0.098 174.684 174.600 0.302 0.000 1.147 70 S CA 0.128 58.440 58.200 0.187 0.000 0.815 70 S CB 1.462 64.716 63.200 0.090 0.000 1.119 70 S HN 2.656 nan 8.310 nan 0.000 0.470 71 G N -0.073 108.855 108.800 0.213 0.000 2.331 71 G HA2 0.501 4.461 3.960 0.001 0.000 0.402 71 G HA3 0.501 4.461 3.960 0.001 0.000 0.402 71 G C -0.652 174.269 174.900 0.036 0.000 1.275 71 G CA 0.346 45.493 45.100 0.078 0.000 1.003 71 G HN 2.502 nan 8.290 nan 0.000 0.500 72 S N -2.087 113.373 115.700 -0.400 0.000 2.611 72 S HA 0.806 5.277 4.470 0.001 0.000 0.270 72 S C 1.211 175.586 174.600 -0.376 0.000 1.131 72 S CA 0.707 58.805 58.200 -0.170 0.000 0.826 72 S CB 1.137 64.320 63.200 -0.029 0.000 1.095 72 S HN 3.007 nan 8.310 nan 0.000 0.461 73 G N 1.785 110.556 108.800 -0.048 0.000 4.230 73 G HA2 -0.416 3.545 3.960 0.001 0.000 0.340 73 G HA3 -0.416 3.545 3.960 0.001 0.000 0.340 73 G C 1.001 175.872 174.900 -0.049 0.000 1.315 73 G CA 2.154 47.239 45.100 -0.025 0.000 1.033 73 G HN 2.338 nan 8.290 nan 0.000 0.741 74 T N -3.100 111.310 114.554 -0.240 0.000 2.986 74 T HA 0.376 4.726 4.350 0.001 0.000 0.264 74 T C 0.080 174.585 174.700 -0.324 0.000 0.964 74 T CA 0.915 62.924 62.100 -0.152 0.000 0.895 74 T CB 0.772 69.604 68.868 -0.060 0.000 1.163 74 T HN 0.457 nan 8.240 nan 0.000 0.517 75 D N 1.128 121.156 120.400 -0.619 0.000 2.344 75 D HA 0.539 5.179 4.640 0.001 0.000 0.239 75 D C -1.408 174.450 176.300 -0.737 0.000 1.064 75 D CA -0.200 53.524 54.000 -0.461 0.000 0.829 75 D CB 1.435 42.097 40.800 -0.231 0.000 1.129 75 D HN 0.208 nan 8.370 nan 0.000 0.506 76 F N 0.196 120.228 119.950 0.138 0.000 2.588 76 F HA 0.441 4.969 4.527 0.001 0.000 0.314 76 F C 0.464 176.464 175.800 0.333 0.000 1.069 76 F CA -0.558 57.578 58.000 0.226 0.000 0.931 76 F CB 2.373 41.521 39.000 0.246 0.000 1.260 76 F HN -0.062 nan 8.300 nan 0.000 0.465 77 T N 2.550 117.405 114.554 0.502 0.000 2.933 77 T HA 0.576 4.926 4.350 0.001 0.000 0.305 77 T C -1.871 172.798 174.700 -0.052 0.000 1.092 77 T CA -0.493 61.757 62.100 0.249 0.000 1.008 77 T CB 2.025 70.948 68.868 0.092 0.000 1.102 77 T HN 0.463 nan 8.240 nan 0.000 0.469 78 L N 2.852 123.772 121.223 -0.506 0.000 2.325 78 L HA 0.686 5.027 4.340 0.001 0.000 0.281 78 L C -0.487 176.108 176.870 -0.458 0.000 1.004 78 L CA -0.381 53.964 54.840 -0.825 0.000 0.823 78 L CB 1.114 42.163 42.059 -1.684 0.000 1.236 78 L HN 0.530 nan 8.230 nan 0.000 0.415 79 K N 5.612 125.824 120.400 -0.313 0.000 2.221 79 K HA 0.633 4.954 4.320 0.001 0.000 0.258 79 K C -1.400 175.018 176.600 -0.303 0.000 0.944 79 K CA -0.594 55.541 56.287 -0.253 0.000 0.823 79 K CB 1.192 33.590 32.500 -0.170 0.000 1.113 79 K HN 0.708 nan 8.250 nan 0.000 0.431 80 I N 3.147 123.508 120.570 -0.349 0.000 2.437 80 I HA 0.162 4.332 4.170 0.001 0.000 0.279 80 I C -0.440 175.459 176.117 -0.364 0.000 1.028 80 I CA -0.571 60.427 61.300 -0.504 0.000 1.142 80 I CB 1.818 39.499 38.000 -0.532 0.000 1.266 80 I HN 0.484 nan 8.210 nan 0.000 0.461 81 S N 4.491 119.991 115.700 -0.334 0.000 2.632 81 S HA 0.418 4.889 4.470 0.001 0.000 0.271 81 S C 0.389 174.867 174.600 -0.203 0.000 1.260 81 S CA -0.651 57.419 58.200 -0.216 0.000 1.010 81 S CB 0.786 63.889 63.200 -0.161 0.000 0.965 81 S HN 0.628 nan 8.310 nan 0.000 0.534 82 R N 0.075 120.495 120.500 -0.135 0.000 3.158 82 R HA -0.136 4.205 4.340 0.001 0.000 0.244 82 R C -0.620 175.614 176.300 -0.110 0.000 0.900 82 R CA -0.140 55.899 56.100 -0.102 0.000 0.618 82 R CB -2.078 28.173 30.300 -0.081 0.000 1.061 82 R HN 0.350 nan 8.270 nan 0.000 0.471 83 V N 1.269 121.115 119.914 -0.114 0.000 2.720 83 V HA -0.091 4.029 4.120 0.001 0.000 0.307 83 V C 1.156 177.223 176.094 -0.045 0.000 1.071 83 V CA 0.884 63.128 62.300 -0.094 0.000 1.199 83 V CB 0.678 32.454 31.823 -0.078 0.000 0.900 83 V HN 0.355 nan 8.190 nan 0.000 0.494 84 E N 2.312 122.504 120.200 -0.012 0.000 2.299 84 E HA 0.610 4.960 4.350 0.001 0.000 0.265 84 E C 0.892 177.508 176.600 0.026 0.000 0.911 84 E CA -0.359 56.046 56.400 0.009 0.000 0.789 84 E CB 1.833 31.550 29.700 0.028 0.000 1.246 84 E HN 0.596 nan 8.360 nan 0.000 0.427 85 A N 1.387 124.213 122.820 0.010 0.000 1.917 85 A HA -0.228 4.093 4.320 0.001 0.000 0.219 85 A C 1.694 179.297 177.584 0.032 0.000 1.182 85 A CA 1.497 53.536 52.037 0.004 0.000 0.633 85 A CB -0.373 18.615 19.000 -0.020 0.000 0.819 85 A HN 0.581 nan 8.150 nan 0.000 0.448 86 E N 0.385 120.615 120.200 0.048 0.000 2.401 86 E HA -0.140 4.211 4.350 0.001 0.000 0.199 86 E C 0.628 177.300 176.600 0.119 0.000 1.023 86 E CA 0.817 57.258 56.400 0.067 0.000 0.859 86 E CB -0.303 29.436 29.700 0.066 0.000 0.780 86 E HN 0.594 nan 8.360 nan 0.000 0.523 87 D N 0.457 120.957 120.400 0.167 0.000 2.363 87 D HA -0.037 4.604 4.640 0.001 0.000 0.220 87 D C 0.863 177.346 176.300 0.305 0.000 0.994 87 D CA 0.079 54.259 54.000 0.300 0.000 0.890 87 D CB -0.205 40.782 40.800 0.310 0.000 0.906 87 D HN 0.171 nan 8.370 nan 0.000 0.530 88 L N -0.888 120.441 121.223 0.176 0.000 2.452 88 L HA 0.595 4.936 4.340 0.001 0.000 0.267 88 L C 0.734 177.672 176.870 0.114 0.000 1.188 88 L CA 0.066 55.003 54.840 0.161 0.000 0.821 88 L CB 0.578 42.687 42.059 0.083 0.000 1.102 88 L HN 0.052 nan 8.230 nan 0.000 0.470 89 G N 0.796 109.669 108.800 0.122 0.000 2.320 89 G HA2 0.303 4.264 3.960 0.001 0.000 0.274 89 G HA3 0.303 4.264 3.960 0.001 0.000 0.274 89 G C -1.658 173.282 174.900 0.067 0.000 1.324 89 G CA -0.439 44.690 45.100 0.047 0.000 0.957 89 G HN 0.765 nan 8.290 nan 0.000 0.481 90 V N 0.842 120.762 119.914 0.011 0.000 2.398 90 V HA 0.598 4.718 4.120 0.001 0.000 0.286 90 V C -0.786 175.278 176.094 -0.051 0.000 1.026 90 V CA -0.633 61.666 62.300 -0.002 0.000 0.868 90 V CB 0.984 32.766 31.823 -0.069 0.000 0.982 90 V HN 0.573 nan 8.190 nan 0.000 0.443 91 Y N 4.052 124.365 120.300 0.022 0.000 2.334 91 Y HA 0.651 5.202 4.550 0.001 0.000 0.328 91 Y C -0.378 175.611 175.900 0.148 0.000 1.130 91 Y CA -0.414 57.813 58.100 0.213 0.000 1.163 91 Y CB 1.297 39.917 38.460 0.266 0.000 1.207 91 Y HN 0.529 nan 8.280 nan 0.000 0.471 92 Y N 0.888 121.512 120.300 0.539 0.000 2.477 92 Y HA 0.531 5.082 4.550 0.001 0.000 0.347 92 Y C -0.231 175.921 175.900 0.421 0.000 0.981 92 Y CA -1.596 56.777 58.100 0.455 0.000 1.033 92 Y CB 1.403 40.100 38.460 0.395 0.000 1.245 92 Y HN 0.738 nan 8.280 nan 0.000 0.455 93 c N 0.979 119.714 118.600 0.225 0.000 2.397 93 c HA 0.863 5.434 4.570 0.001 0.000 0.343 93 c C -0.793 173.326 174.090 0.048 0.000 1.188 93 c CA -1.136 54.969 56.329 -0.372 0.000 1.992 93 c CB 0.608 42.396 42.510 -1.204 0.000 2.358 93 c HN 0.758 nan 8.230 nan 0.000 0.518 94 F N 1.887 121.672 119.950 -0.274 0.000 2.578 94 F HA 0.540 5.068 4.527 0.001 0.000 0.311 94 F C -0.661 174.958 175.800 -0.302 0.000 1.094 94 F CA -0.385 57.414 58.000 -0.336 0.000 0.923 94 F CB 1.748 40.549 39.000 -0.333 0.000 1.230 94 F HN 0.859 nan 8.300 nan 0.000 0.450 95 Q N 3.461 122.701 119.800 -0.935 0.000 2.331 95 Q HA 0.523 4.863 4.340 0.001 0.000 0.267 95 Q C -0.857 174.571 176.000 -0.954 0.000 1.006 95 Q CA -0.395 54.996 55.803 -0.687 0.000 0.818 95 Q CB 1.751 30.269 28.738 -0.367 0.000 1.276 95 Q HN 1.016 nan 8.270 nan 0.000 0.450 96 G N 2.161 110.676 108.800 -0.474 0.000 3.969 96 G HA2 0.123 4.084 3.960 0.001 0.000 0.291 96 G HA3 0.123 4.084 3.960 0.001 0.000 0.291 96 G C 0.449 175.252 174.900 -0.162 0.000 1.016 96 G CA -0.093 44.788 45.100 -0.365 0.000 0.819 96 G HN 0.585 nan 8.290 nan 0.000 0.493 97 S N -0.042 115.680 115.700 0.036 0.000 2.486 97 S HA 0.165 4.636 4.470 0.001 0.000 0.220 97 S C 0.285 174.791 174.600 -0.157 0.000 1.011 97 S CA 0.259 58.548 58.200 0.148 0.000 0.921 97 S CB 0.120 63.475 63.200 0.258 0.000 0.785 97 S HN 0.552 nan 8.310 nan 0.000 0.517 98 H N -0.506 118.553 119.070 -0.018 0.000 2.637 98 H HA 0.551 5.108 4.556 0.001 0.000 0.363 98 H C -0.838 174.449 175.328 -0.068 0.000 1.131 98 H CA -0.659 55.370 56.048 -0.030 0.000 1.183 98 H CB 1.232 30.973 29.762 -0.035 0.000 1.637 98 H HN -0.121 nan 8.280 nan 0.000 0.531 99 V N 4.438 124.384 119.914 0.053 0.000 2.439 99 V HA 0.291 4.412 4.120 0.001 0.000 0.282 99 V C -1.721 174.391 176.094 0.031 0.000 1.039 99 V CA -1.474 60.834 62.300 0.014 0.000 0.913 99 V CB 0.979 32.801 31.823 -0.001 0.000 0.983 99 V HN 0.750 nan 8.190 nan 0.000 0.460 100 P HA 0.374 nan 4.420 nan 0.000 0.279 100 P C -2.893 174.391 177.300 -0.027 0.000 1.239 100 P CA -1.745 61.360 63.100 0.008 0.000 0.789 100 P CB 0.668 32.384 31.700 0.026 0.000 0.933 101 P HA 0.155 nan 4.420 nan 0.000 0.271 101 P C -0.168 177.019 177.300 -0.188 0.000 1.216 101 P CA 0.288 63.235 63.100 -0.256 0.000 0.771 101 P CB 0.411 31.990 31.700 -0.202 0.000 0.864 102 T N -0.389 113.940 114.554 -0.374 0.000 2.916 102 T HA 0.708 5.058 4.350 0.001 0.000 0.292 102 T C -0.724 173.914 174.700 -0.103 0.000 1.055 102 T CA -0.656 61.392 62.100 -0.086 0.000 1.009 102 T CB 0.807 69.670 68.868 -0.008 0.000 1.118 102 T HN -0.011 nan 8.240 nan 0.000 0.497 103 F N 0.123 120.203 119.950 0.218 0.000 2.483 103 F HA 0.702 5.230 4.527 0.002 0.000 0.329 103 F C 1.241 177.147 175.800 0.177 0.000 1.064 103 F CA -0.492 57.666 58.000 0.264 0.000 0.986 103 F CB 1.529 40.647 39.000 0.197 0.000 1.218 103 F HN 1.003 nan 8.300 nan 0.000 0.484 104 G N -0.063 108.979 108.800 0.402 0.000 2.562 104 G HA2 0.393 4.354 3.960 0.001 0.000 0.275 104 G HA3 0.393 4.354 3.960 0.001 0.000 0.275 104 G C 0.942 176.041 174.900 0.332 0.000 1.196 104 G CA -0.299 44.962 45.100 0.269 0.000 0.908 104 G HN 0.915 nan 8.290 nan 0.000 0.524 105 G N -1.282 107.644 108.800 0.210 0.000 2.509 105 G HA2 0.442 4.402 3.960 0.001 0.000 0.218 105 G HA3 0.442 4.402 3.960 0.001 0.000 0.218 105 G C 1.003 175.956 174.900 0.088 0.000 1.124 105 G CA 1.030 46.235 45.100 0.175 0.000 0.776 105 G HN 2.000 nan 8.290 nan 0.000 0.547 106 G N -2.196 106.595 108.800 -0.015 0.000 2.650 106 G HA2 0.221 4.182 3.960 0.001 0.000 0.686 106 G HA3 0.221 4.182 3.960 0.001 0.000 0.686 106 G C -0.653 174.173 174.900 -0.124 0.000 1.205 106 G CA -0.381 44.497 45.100 -0.371 0.000 0.781 106 G HN 0.659 nan 8.290 nan 0.000 0.648 107 T N 1.453 115.964 114.554 -0.072 0.000 2.881 107 T HA 0.528 4.878 4.350 0.001 0.000 0.291 107 T C 0.039 174.796 174.700 0.095 0.000 0.990 107 T CA -0.643 61.491 62.100 0.056 0.000 0.976 107 T CB 1.732 70.680 68.868 0.134 0.000 0.970 107 T HN 0.724 nan 8.240 nan 0.000 0.438 108 K N 3.461 123.909 120.400 0.080 0.000 2.262 108 K HA 0.435 4.756 4.320 0.001 0.000 0.282 108 K C -0.667 176.024 176.600 0.152 0.000 1.066 108 K CA -0.787 55.571 56.287 0.118 0.000 0.901 108 K CB 0.485 33.037 32.500 0.088 0.000 1.089 108 K HN 0.348 nan 8.250 nan 0.000 0.476 109 L N 4.648 126.004 121.223 0.222 0.000 2.278 109 L HA 0.235 4.576 4.340 0.001 0.000 0.287 109 L C -0.448 176.519 176.870 0.161 0.000 1.072 109 L CA 0.328 55.279 54.840 0.185 0.000 0.819 109 L CB 0.890 43.104 42.059 0.259 0.000 1.176 109 L HN 0.697 nan 8.230 nan 0.000 0.435 110 E N 5.150 125.433 120.200 0.139 0.000 2.191 110 E HA 0.345 4.696 4.350 0.001 0.000 0.278 110 E C -1.027 175.647 176.600 0.122 0.000 0.972 110 E CA -0.894 55.604 56.400 0.163 0.000 0.804 110 E CB 1.065 30.900 29.700 0.225 0.000 1.110 110 E HN 0.492 nan 8.360 nan 0.000 0.394 111 I N 3.924 124.545 120.570 0.084 0.000 2.365 111 I HA 0.212 4.383 4.170 0.001 0.000 0.291 111 I C 0.388 176.489 176.117 -0.027 0.000 1.004 111 I CA -0.389 60.918 61.300 0.012 0.000 1.311 111 I CB 0.954 38.928 38.000 -0.043 0.000 1.401 111 I HN 0.498 nan 8.210 nan 0.000 0.491 112 K N 6.724 127.104 120.400 -0.033 0.000 2.174 112 K HA 0.563 4.884 4.320 0.001 0.000 0.275 112 K C -0.011 176.429 176.600 -0.266 0.000 1.015 112 K CA -0.498 55.744 56.287 -0.076 0.000 0.933 112 K CB 1.512 34.037 32.500 0.042 0.000 1.025 112 K HN 0.663 nan 8.250 nan 0.000 0.463 113 R N -0.010 120.170 120.500 -0.534 0.000 2.810 113 R HA 0.625 4.966 4.340 0.001 0.000 0.266 113 R C -1.294 174.877 176.300 -0.215 0.000 1.061 113 R CA -1.075 54.790 56.100 -0.391 0.000 0.943 113 R CB 0.647 30.663 30.300 -0.474 0.000 1.237 113 R HN 0.495 nan 8.270 nan 0.000 0.459 114 A N 0.955 123.730 122.820 -0.075 0.000 2.483 114 A HA 0.193 4.514 4.320 0.001 0.000 0.238 114 A C -0.564 177.128 177.584 0.180 0.000 1.070 114 A CA -0.131 51.939 52.037 0.055 0.000 0.770 114 A CB -0.137 18.890 19.000 0.044 0.000 1.008 114 A HN 0.645 nan 8.150 nan 0.000 0.497 115 D N 0.493 121.045 120.400 0.253 0.000 2.414 115 D HA 0.448 5.089 4.640 0.001 0.000 0.242 115 D C 0.078 176.557 176.300 0.299 0.000 1.129 115 D CA 1.292 55.504 54.000 0.354 0.000 0.885 115 D CB 1.099 42.045 40.800 0.243 0.000 1.198 115 D HN 0.729 nan 8.370 nan 0.000 0.437 116 A N 1.102 124.153 122.820 0.385 0.000 2.427 116 A HA 0.658 4.979 4.320 0.001 0.000 0.298 116 A C -0.387 177.363 177.584 0.277 0.000 1.036 116 A CA -0.727 51.480 52.037 0.282 0.000 0.701 116 A CB 1.449 20.587 19.000 0.230 0.000 1.250 116 A HN 0.540 nan 8.150 nan 0.000 0.412 117 A N 3.921 126.858 122.820 0.195 0.000 2.407 117 A HA 0.695 5.016 4.320 0.001 0.000 0.248 117 A C -2.108 175.506 177.584 0.049 0.000 1.082 117 A CA -1.177 50.929 52.037 0.116 0.000 0.785 117 A CB -0.318 18.748 19.000 0.110 0.000 1.020 117 A HN 0.624 nan 8.150 nan 0.000 0.489 118 P HA 0.182 nan 4.420 nan 0.000 0.274 118 P C -0.517 176.802 177.300 0.033 0.000 1.231 118 P CA 0.017 63.123 63.100 0.010 0.000 0.790 118 P CB 0.717 32.281 31.700 -0.228 0.000 0.951 119 T N 1.986 116.590 114.554 0.084 0.000 2.762 119 T HA 0.275 4.626 4.350 0.001 0.000 0.303 119 T C 0.162 174.909 174.700 0.078 0.000 0.977 119 T CA -0.291 61.850 62.100 0.068 0.000 0.961 119 T CB 0.025 68.939 68.868 0.076 0.000 0.944 119 T HN 0.085 nan 8.240 nan 0.000 0.481 120 V N 3.717 123.655 119.914 0.040 0.000 2.509 120 V HA 0.552 4.673 4.120 0.001 0.000 0.284 120 V C 0.274 176.398 176.094 0.050 0.000 1.047 120 V CA -0.524 61.799 62.300 0.038 0.000 0.952 120 V CB 1.560 33.364 31.823 -0.032 0.000 0.988 120 V HN 0.872 nan 8.190 nan 0.000 0.469 121 S N 4.630 120.395 115.700 0.108 0.000 2.547 121 S HA 0.687 5.158 4.470 0.001 0.000 0.281 121 S C -0.687 173.917 174.600 0.007 0.000 1.118 121 S CA -0.419 57.813 58.200 0.054 0.000 0.947 121 S CB 1.938 65.292 63.200 0.257 0.000 1.053 121 S HN 0.693 nan 8.310 nan 0.000 0.482 122 I N 2.503 122.947 120.570 -0.210 0.000 2.530 122 I HA 0.698 4.869 4.170 0.001 0.000 0.297 122 I C -1.923 173.945 176.117 -0.415 0.000 1.011 122 I CA -1.053 60.196 61.300 -0.086 0.000 1.107 122 I CB 1.024 39.078 38.000 0.090 0.000 1.285 122 I HN 0.589 nan 8.210 nan 0.000 0.436 123 F N 7.361 127.295 119.950 -0.027 0.000 2.547 123 F HA 0.557 5.085 4.527 0.001 0.000 0.316 123 F C -2.241 173.379 175.800 -0.300 0.000 1.121 123 F CA -1.797 56.102 58.000 -0.168 0.000 0.911 123 F CB 1.829 40.772 39.000 -0.095 0.000 1.179 123 F HN 0.264 nan 8.300 nan 0.000 0.443 124 P HA 0.287 nan 4.420 nan 0.000 0.276 124 P C -2.765 174.411 177.300 -0.207 0.000 1.261 124 P CA -1.849 60.952 63.100 -0.499 0.000 0.800 124 P CB 0.312 31.534 31.700 -0.796 0.000 1.066 125 P HA 0.037 nan 4.420 nan 0.000 0.268 125 P C 0.280 177.491 177.300 -0.149 0.000 1.204 125 P CA 0.278 63.223 63.100 -0.258 0.000 0.768 125 P CB 0.076 31.483 31.700 -0.489 0.000 0.842 126 S N 1.376 117.009 115.700 -0.112 0.000 2.579 126 S HA 0.079 4.550 4.470 0.001 0.000 0.275 126 S C 1.309 175.875 174.600 -0.057 0.000 1.345 126 S CA -0.173 57.986 58.200 -0.067 0.000 1.031 126 S CB 0.407 63.571 63.200 -0.060 0.000 0.892 126 S HN 0.329 nan 8.310 nan 0.000 0.529 127 S N 1.832 117.514 115.700 -0.030 0.000 2.359 127 S HA -0.153 4.318 4.470 0.001 0.000 0.224 127 S C 1.783 176.369 174.600 -0.024 0.000 1.035 127 S CA 1.861 60.051 58.200 -0.017 0.000 1.018 127 S CB -0.707 62.490 63.200 -0.005 0.000 0.876 127 S HN 0.866 nan 8.310 nan 0.000 0.448 128 E N 1.251 121.434 120.200 -0.028 0.000 2.097 128 E HA -0.208 4.143 4.350 0.001 0.000 0.196 128 E C 2.131 178.709 176.600 -0.038 0.000 1.000 128 E CA 1.231 57.614 56.400 -0.028 0.000 0.804 128 E CB -0.233 29.450 29.700 -0.029 0.000 0.740 128 E HN 0.548 nan 8.360 nan 0.000 0.454 129 Q N -0.179 119.588 119.800 -0.055 0.000 2.083 129 Q HA -0.126 4.215 4.340 0.001 0.000 0.198 129 Q C 1.893 177.853 176.000 -0.066 0.000 0.969 129 Q CA 0.728 56.489 55.803 -0.069 0.000 0.838 129 Q CB 0.049 28.727 28.738 -0.100 0.000 0.900 129 Q HN 0.218 nan 8.270 nan 0.000 0.436 130 L N 0.487 121.670 121.223 -0.067 0.000 2.043 130 L HA -0.196 4.145 4.340 0.001 0.000 0.212 130 L C 2.319 179.178 176.870 -0.018 0.000 1.075 130 L CA 1.944 56.759 54.840 -0.043 0.000 0.752 130 L CB -1.672 40.380 42.059 -0.013 0.000 0.891 130 L HN 0.309 nan 8.230 nan 0.000 0.432 131 T N -0.613 113.931 114.554 -0.016 0.000 2.803 131 T HA -0.126 4.225 4.350 0.001 0.000 0.269 131 T C 1.931 176.624 174.700 -0.012 0.000 1.052 131 T CA 1.443 63.537 62.100 -0.009 0.000 1.136 131 T CB -0.070 68.793 68.868 -0.009 0.000 0.864 131 T HN 0.312 nan 8.240 nan 0.000 0.467 132 S N -0.064 115.623 115.700 -0.021 0.000 2.561 132 S HA 0.295 4.765 4.470 0.001 0.000 0.225 132 S C 1.785 176.374 174.600 -0.019 0.000 0.977 132 S CA 0.558 58.745 58.200 -0.022 0.000 0.926 132 S CB -0.069 63.113 63.200 -0.030 0.000 0.769 132 S HN 0.752 nan 8.310 nan 0.000 0.533 133 G N 0.816 109.606 108.800 -0.018 0.000 2.132 133 G HA2 -0.103 3.857 3.960 0.001 0.000 0.234 133 G HA3 -0.103 3.857 3.960 0.001 0.000 0.234 133 G C 0.136 175.024 174.900 -0.020 0.000 0.989 133 G CA -0.243 44.851 45.100 -0.010 0.000 0.676 133 G HN 0.858 nan 8.290 nan 0.000 0.522 134 G N -1.251 107.522 108.800 -0.045 0.000 2.600 134 G HA2 0.977 4.938 3.960 0.001 0.000 0.303 134 G HA3 0.977 4.938 3.960 0.001 0.000 0.303 134 G C -0.516 174.305 174.900 -0.131 0.000 1.253 134 G CA -0.139 44.919 45.100 -0.070 0.000 0.974 134 G HN 1.742 nan 8.290 nan 0.000 0.483 135 A N 0.227 122.938 122.820 -0.182 0.000 2.497 135 A HA 0.706 5.027 4.320 0.001 0.000 0.280 135 A C -0.561 176.828 177.584 -0.324 0.000 1.065 135 A CA -0.428 51.398 52.037 -0.353 0.000 0.781 135 A CB 1.239 19.887 19.000 -0.587 0.000 1.289 135 A HN 0.833 nan 8.150 nan 0.000 0.415 136 S N 0.956 116.476 115.700 -0.301 0.000 2.478 136 S HA 0.605 5.076 4.470 0.001 0.000 0.312 136 S C -0.302 174.148 174.600 -0.250 0.000 1.094 136 S CA -0.511 57.538 58.200 -0.252 0.000 1.081 136 S CB 1.583 64.672 63.200 -0.185 0.000 1.007 136 S HN 0.707 nan 8.310 nan 0.000 0.475 137 V N 3.921 123.682 119.914 -0.255 0.000 2.370 137 V HA 0.443 4.563 4.120 0.001 0.000 0.279 137 V C -0.156 175.911 176.094 -0.045 0.000 1.029 137 V CA -0.611 61.628 62.300 -0.101 0.000 0.870 137 V CB 1.371 33.193 31.823 -0.002 0.000 0.984 137 V HN 0.657 nan 8.190 nan 0.000 0.451 138 V N 3.882 123.841 119.914 0.074 0.000 2.483 138 V HA 0.409 4.530 4.120 0.001 0.000 0.295 138 V C -0.158 176.011 176.094 0.124 0.000 1.035 138 V CA -0.399 61.906 62.300 0.008 0.000 0.896 138 V CB 1.790 33.460 31.823 -0.255 0.000 0.986 138 V HN 0.978 nan 8.190 nan 0.000 0.447 139 c N 5.576 124.220 118.600 0.074 0.000 2.340 139 c HA 0.655 5.226 4.570 0.001 0.000 0.323 139 c C -0.496 173.524 174.090 -0.116 0.000 1.260 139 c CA -0.806 55.538 56.329 0.025 0.000 1.464 139 c CB 0.097 42.601 42.510 -0.009 0.000 2.156 139 c HN 0.693 nan 8.230 nan 0.000 0.476 140 F N 4.827 124.887 119.950 0.183 0.000 2.408 140 F HA 0.628 5.156 4.527 0.001 0.000 0.344 140 F C 0.027 175.868 175.800 0.068 0.000 1.112 140 F CA -0.826 57.249 58.000 0.124 0.000 1.096 140 F CB 1.001 40.102 39.000 0.168 0.000 1.129 140 F HN 0.190 nan 8.300 nan 0.000 0.486 141 L N 4.116 125.487 121.223 0.247 0.000 2.366 141 L HA 0.350 4.690 4.340 0.001 0.000 0.266 141 L C -0.464 176.595 176.870 0.315 0.000 1.010 141 L CA -0.381 54.545 54.840 0.143 0.000 0.879 141 L CB 0.770 42.790 42.059 -0.065 0.000 1.228 141 L HN 0.532 nan 8.230 nan 0.000 0.439 142 N N 2.168 121.024 118.700 0.259 0.000 2.487 142 N HA 0.342 5.083 4.740 0.001 0.000 0.292 142 N C -0.440 175.212 175.510 0.238 0.000 1.108 142 N CA -0.871 52.315 53.050 0.226 0.000 0.956 142 N CB 0.642 39.197 38.487 0.113 0.000 1.176 142 N HN 0.474 nan 8.380 nan 0.000 0.484 143 N N 0.588 119.367 118.700 0.132 0.000 2.667 143 N HA -0.212 4.529 4.740 0.001 0.000 0.263 143 N C -1.501 174.108 175.510 0.165 0.000 1.038 143 N CA 0.726 53.819 53.050 0.073 0.000 0.749 143 N CB -1.318 37.204 38.487 0.059 0.000 0.892 143 N HN 0.388 nan 8.380 nan 0.000 0.546 144 F N -1.838 118.180 119.950 0.114 0.000 2.594 144 F HA 0.863 5.390 4.527 0.001 0.000 0.335 144 F C -0.340 175.655 175.800 0.325 0.000 1.058 144 F CA -1.514 56.537 58.000 0.085 0.000 0.981 144 F CB 1.378 40.260 39.000 -0.196 0.000 1.289 144 F HN 0.034 nan 8.300 nan 0.000 0.490 145 Y N 1.790 122.357 120.300 0.445 0.000 2.474 145 Y HA 0.455 5.005 4.550 0.001 0.000 0.326 145 Y C -2.971 173.260 175.900 0.552 0.000 1.160 145 Y CA -2.195 56.184 58.100 0.465 0.000 1.056 145 Y CB 2.286 40.916 38.460 0.284 0.000 1.330 145 Y HN 0.543 nan 8.280 nan 0.000 0.447 146 P HA 0.095 nan 4.420 nan 0.000 0.277 146 P C -0.085 177.226 177.300 0.019 0.000 1.276 146 P CA -0.086 62.627 63.100 -0.646 0.000 0.788 146 P CB 1.312 32.706 31.700 -0.510 0.000 1.114 147 K N -0.270 119.955 120.400 -0.293 0.000 2.147 147 K HA -0.120 4.201 4.320 0.001 0.000 0.205 147 K C -0.201 176.514 176.600 0.192 0.000 1.049 147 K CA 1.117 57.217 56.287 -0.312 0.000 0.936 147 K CB -0.539 31.375 32.500 -0.978 0.000 0.722 147 K HN 0.442 nan 8.250 nan 0.000 0.446 148 D N 0.706 121.150 120.400 0.073 0.000 2.401 148 D HA 0.194 4.835 4.640 0.001 0.000 0.254 148 D C -0.460 175.991 176.300 0.251 0.000 1.192 148 D CA 0.576 54.640 54.000 0.106 0.000 0.885 148 D CB 0.905 41.696 40.800 -0.016 0.000 1.147 148 D HN 0.158 nan 8.370 nan 0.000 0.478 149 I N 1.692 122.434 120.570 0.287 0.000 2.908 149 I HA 0.309 4.479 4.170 0.001 0.000 0.300 149 I C -1.537 174.692 176.117 0.187 0.000 1.385 149 I CA -0.729 60.672 61.300 0.168 0.000 1.004 149 I CB 1.873 39.785 38.000 -0.146 0.000 1.309 149 I HN 0.292 nan 8.210 nan 0.000 0.449 150 N N 3.772 122.512 118.700 0.066 0.000 2.225 150 N HA 0.678 5.419 4.740 0.001 0.000 0.298 150 N C -1.753 173.744 175.510 -0.023 0.000 1.076 150 N CA -0.620 52.468 53.050 0.065 0.000 0.792 150 N CB 2.824 41.341 38.487 0.051 0.000 1.498 150 N HN 0.124 nan 8.380 nan 0.000 0.474 151 V N 1.760 121.663 119.914 -0.018 0.000 2.487 151 V HA 0.405 4.526 4.120 0.001 0.000 0.298 151 V C -0.405 175.643 176.094 -0.077 0.000 1.028 151 V CA -0.589 61.646 62.300 -0.108 0.000 0.860 151 V CB 1.602 33.349 31.823 -0.126 0.000 0.991 151 V HN 0.572 nan 8.190 nan 0.000 0.427 152 K N 3.633 123.933 120.400 -0.167 0.000 2.292 152 K HA 0.498 4.818 4.320 0.001 0.000 0.257 152 K C -1.791 174.686 176.600 -0.206 0.000 0.940 152 K CA -0.572 55.663 56.287 -0.086 0.000 0.811 152 K CB 1.512 33.977 32.500 -0.059 0.000 1.120 152 K HN 0.602 nan 8.250 nan 0.000 0.428 153 W N 3.170 124.463 121.300 -0.011 0.000 2.520 153 W HA 0.422 5.083 4.660 0.001 0.000 0.323 153 W C -0.383 176.110 176.519 -0.043 0.000 1.062 153 W CA -0.514 56.824 57.345 -0.011 0.000 1.215 153 W CB 1.626 31.093 29.460 0.012 0.000 1.340 153 W HN 0.277 nan 8.180 nan 0.000 0.516 154 K N 3.951 124.451 120.400 0.166 0.000 2.443 154 K HA 0.561 4.882 4.320 0.001 0.000 0.252 154 K C -1.118 175.431 176.600 -0.084 0.000 0.933 154 K CA -0.813 55.483 56.287 0.015 0.000 0.792 154 K CB 2.208 34.679 32.500 -0.049 0.000 1.185 154 K HN 0.348 nan 8.250 nan 0.000 0.425 155 I N 2.869 123.308 120.570 -0.218 0.000 2.355 155 I HA 0.101 4.272 4.170 0.001 0.000 0.288 155 I C -0.354 175.501 176.117 -0.436 0.000 0.999 155 I CA -0.355 60.636 61.300 -0.516 0.000 1.163 155 I CB 1.449 39.064 38.000 -0.640 0.000 1.316 155 I HN 0.688 nan 8.210 nan 0.000 0.454 156 D N 5.679 125.835 120.400 -0.405 0.000 2.737 156 D HA -0.216 4.424 4.640 0.001 0.000 0.233 156 D C 1.084 177.291 176.300 -0.155 0.000 1.155 156 D CA 1.567 55.430 54.000 -0.228 0.000 0.667 156 D CB -0.666 40.052 40.800 -0.138 0.000 1.060 156 D HN 1.148 nan 8.370 nan 0.000 0.427 157 G N -1.570 107.141 108.800 -0.149 0.000 2.358 157 G HA2 -0.294 3.667 3.960 0.001 0.000 0.224 157 G HA3 -0.294 3.667 3.960 0.001 0.000 0.224 157 G C 0.443 175.293 174.900 -0.085 0.000 1.073 157 G CA 0.347 45.388 45.100 -0.099 0.000 0.635 157 G HN 0.528 nan 8.290 nan 0.000 0.509 158 S N 1.845 117.486 115.700 -0.098 0.000 2.537 158 S HA 0.502 4.973 4.470 0.001 0.000 0.275 158 S C 0.267 174.831 174.600 -0.060 0.000 1.272 158 S CA 0.074 58.231 58.200 -0.071 0.000 1.050 158 S CB 1.395 64.553 63.200 -0.071 0.000 0.961 158 S HN 0.793 nan 8.310 nan 0.000 0.496 159 E N 1.798 121.983 120.200 -0.025 0.000 2.360 159 E HA 0.248 4.599 4.350 0.001 0.000 0.269 159 E C -0.218 176.394 176.600 0.020 0.000 1.022 159 E CA -0.672 55.735 56.400 0.012 0.000 0.887 159 E CB 0.516 30.229 29.700 0.021 0.000 0.990 159 E HN 0.267 nan 8.360 nan 0.000 0.426 160 R N 2.523 123.061 120.500 0.064 0.000 2.265 160 R HA 0.115 4.456 4.340 0.001 0.000 0.328 160 R C 0.163 176.508 176.300 0.075 0.000 0.969 160 R CA -0.007 56.122 56.100 0.048 0.000 0.832 160 R CB 0.910 31.233 30.300 0.039 0.000 1.139 160 R HN 0.761 nan 8.270 nan 0.000 0.457 161 Q N 1.872 121.700 119.800 0.046 0.000 2.376 161 Q HA 0.132 4.473 4.340 0.001 0.000 0.206 161 Q C -0.357 175.666 176.000 0.038 0.000 0.921 161 Q CA 0.643 56.477 55.803 0.052 0.000 0.911 161 Q CB 0.400 29.162 28.738 0.039 0.000 1.032 161 Q HN 0.589 nan 8.270 nan 0.000 0.510 162 N N -0.900 117.809 118.700 0.016 0.000 2.430 162 N HA 0.478 5.219 4.740 0.001 0.000 0.298 162 N C -0.055 175.439 175.510 -0.026 0.000 1.130 162 N CA 0.125 53.176 53.050 0.003 0.000 0.894 162 N CB 1.762 40.252 38.487 0.005 0.000 1.209 162 N HN 0.099 nan 8.380 nan 0.000 0.503 163 G N -0.834 107.947 108.800 -0.032 0.000 2.142 163 G HA2 -0.201 3.760 3.960 0.001 0.000 0.225 163 G HA3 -0.201 3.760 3.960 0.001 0.000 0.225 163 G C -0.659 174.174 174.900 -0.111 0.000 1.015 163 G CA -0.165 44.895 45.100 -0.066 0.000 0.716 163 G HN 0.405 nan 8.290 nan 0.000 0.508 164 V N 0.822 120.694 119.914 -0.069 0.000 2.581 164 V HA 0.789 4.910 4.120 0.001 0.000 0.303 164 V C 0.389 176.483 176.094 0.000 0.000 1.041 164 V CA -0.784 61.476 62.300 -0.067 0.000 0.907 164 V CB 2.022 33.852 31.823 0.012 0.000 0.994 164 V HN 0.299 nan 8.190 nan 0.000 0.442 165 L N 4.332 125.556 121.223 0.003 0.000 2.406 165 L HA 0.550 4.891 4.340 0.001 0.000 0.272 165 L C -0.723 176.175 176.870 0.048 0.000 0.980 165 L CA -0.407 54.454 54.840 0.034 0.000 0.831 165 L CB 2.035 44.102 42.059 0.012 0.000 1.253 165 L HN 0.667 nan 8.230 nan 0.000 0.406 166 N N 1.117 119.865 118.700 0.080 0.000 2.384 166 N HA 0.617 5.358 4.740 0.001 0.000 0.301 166 N C -1.034 174.517 175.510 0.069 0.000 1.133 166 N CA -0.521 52.536 53.050 0.012 0.000 0.853 166 N CB 2.188 40.659 38.487 -0.026 0.000 1.241 166 N HN 0.336 nan 8.380 nan 0.000 0.502 167 S N 0.837 116.511 115.700 -0.044 0.000 2.720 167 S HA 0.316 4.786 4.470 0.001 0.000 0.278 167 S C -1.649 172.999 174.600 0.081 0.000 1.172 167 S CA -0.659 57.615 58.200 0.124 0.000 1.019 167 S CB 0.427 63.694 63.200 0.111 0.000 1.049 167 S HN 0.447 nan 8.310 nan 0.000 0.483 168 W N 3.974 125.351 121.300 0.130 0.000 2.365 168 W HA 0.299 4.960 4.660 0.001 0.000 0.316 168 W C 0.978 177.575 176.519 0.129 0.000 1.164 168 W CA -0.598 56.834 57.345 0.146 0.000 1.204 168 W CB 1.626 31.156 29.460 0.118 0.000 1.213 168 W HN 0.721 nan 8.180 nan 0.000 0.539 169 T N -0.682 114.056 114.554 0.307 0.000 2.847 169 T HA 0.169 4.520 4.350 0.001 0.000 0.279 169 T C 0.140 175.003 174.700 0.272 0.000 0.984 169 T CA -0.741 61.489 62.100 0.216 0.000 0.988 169 T CB 1.533 70.477 68.868 0.127 0.000 1.040 169 T HN 0.202 nan 8.240 nan 0.000 0.528 170 D N 0.295 120.806 120.400 0.186 0.000 2.398 170 D HA 0.130 4.771 4.640 0.001 0.000 0.247 170 D C 0.300 176.660 176.300 0.101 0.000 1.227 170 D CA -0.257 53.856 54.000 0.190 0.000 0.980 170 D CB 0.591 41.459 40.800 0.113 0.000 1.106 170 D HN 0.686 nan 8.370 nan 0.000 0.493 171 Q N 0.743 120.538 119.800 -0.008 0.000 2.337 171 Q HA -0.005 4.336 4.340 0.001 0.000 0.270 171 Q C -0.610 175.261 176.000 -0.215 0.000 1.002 171 Q CA -0.121 55.429 55.803 -0.421 0.000 0.888 171 Q CB 0.693 29.154 28.738 -0.461 0.000 1.222 171 Q HN 0.226 nan 8.270 nan 0.000 0.400 172 D N 1.586 121.839 120.400 -0.246 0.000 2.264 172 D HA 0.090 4.731 4.640 0.001 0.000 0.250 172 D C 0.097 176.327 176.300 -0.116 0.000 1.113 172 D CA -0.033 53.886 54.000 -0.135 0.000 0.871 172 D CB 1.451 42.179 40.800 -0.120 0.000 1.167 172 D HN 0.616 nan 8.370 nan 0.000 0.447 173 S N 3.481 119.140 115.700 -0.068 0.000 2.402 173 S HA -0.141 4.330 4.470 0.001 0.000 0.229 173 S C 1.690 176.261 174.600 -0.049 0.000 1.021 173 S CA 0.642 58.814 58.200 -0.047 0.000 0.974 173 S CB 0.073 63.261 63.200 -0.020 0.000 0.800 173 S HN 0.580 nan 8.310 nan 0.000 0.484 174 K N 1.365 121.736 120.400 -0.048 0.000 2.057 174 K HA -0.166 4.155 4.320 0.001 0.000 0.206 174 K C 0.722 177.291 176.600 -0.051 0.000 1.050 174 K CA 1.805 58.067 56.287 -0.042 0.000 0.935 174 K CB 0.012 32.491 32.500 -0.035 0.000 0.715 174 K HN 0.482 nan 8.250 nan 0.000 0.439 175 D N -2.357 118.001 120.400 -0.070 0.000 2.527 175 D HA 0.095 4.736 4.640 0.001 0.000 0.224 175 D C -0.296 175.935 176.300 -0.115 0.000 1.217 175 D CA -0.087 53.869 54.000 -0.075 0.000 0.819 175 D CB 0.634 41.401 40.800 -0.053 0.000 1.061 175 D HN -0.000 nan 8.370 nan 0.000 0.515 176 S N -0.766 114.845 115.700 -0.148 0.000 3.445 176 S HA -0.198 4.272 4.470 0.001 0.000 0.319 176 S C 0.675 175.116 174.600 -0.265 0.000 1.209 176 S CA 1.237 59.308 58.200 -0.216 0.000 0.934 176 S CB -2.515 60.545 63.200 -0.233 0.000 0.999 176 S HN 0.876 nan 8.310 nan 0.000 0.582 177 T N -1.772 112.645 114.554 -0.228 0.000 2.889 177 T HA 0.797 5.147 4.350 0.001 0.000 0.278 177 T C -0.326 174.112 174.700 -0.437 0.000 0.995 177 T CA -0.636 61.357 62.100 -0.178 0.000 0.966 177 T CB 1.104 69.939 68.868 -0.055 0.000 1.237 177 T HN 0.177 nan 8.240 nan 0.000 0.591 178 Y N -1.291 118.842 120.300 -0.278 0.000 2.605 178 Y HA 0.698 5.248 4.550 0.001 0.000 0.343 178 Y C 0.218 175.735 175.900 -0.638 0.000 1.036 178 Y CA -0.946 56.902 58.100 -0.419 0.000 1.065 178 Y CB 2.679 40.832 38.460 -0.511 0.000 1.288 178 Y HN 0.773 nan 8.280 nan 0.000 0.481 179 S N 2.124 117.729 115.700 -0.157 0.000 2.564 179 S HA 0.689 5.160 4.470 0.001 0.000 0.274 179 S C -1.510 173.168 174.600 0.131 0.000 1.124 179 S CA -0.800 57.407 58.200 0.012 0.000 0.869 179 S CB 1.911 65.139 63.200 0.048 0.000 1.105 179 S HN 0.590 nan 8.310 nan 0.000 0.472 180 M N 2.301 122.037 119.600 0.227 0.000 2.484 180 M HA 0.560 5.040 4.480 0.001 0.000 0.289 180 M C -1.549 174.767 176.300 0.026 0.000 1.206 180 M CA -0.416 54.852 55.300 -0.053 0.000 0.892 180 M CB 2.151 34.500 32.600 -0.419 0.000 1.712 180 M HN 0.674 nan 8.290 nan 0.000 0.462 181 S N 1.954 117.627 115.700 -0.044 0.000 2.473 181 S HA 0.645 5.116 4.470 0.001 0.000 0.307 181 S C -1.282 173.281 174.600 -0.062 0.000 1.094 181 S CA -0.340 57.876 58.200 0.028 0.000 1.070 181 S CB 1.463 64.732 63.200 0.115 0.000 1.019 181 S HN 0.699 nan 8.310 nan 0.000 0.480 182 S N 3.331 119.020 115.700 -0.019 0.000 2.659 182 S HA 0.644 5.115 4.470 0.001 0.000 0.312 182 S C -1.029 173.670 174.600 0.166 0.000 1.114 182 S CA -0.425 57.840 58.200 0.108 0.000 1.063 182 S CB 0.913 64.241 63.200 0.214 0.000 0.996 182 S HN 0.776 nan 8.310 nan 0.000 0.478 183 T N 5.200 119.779 114.554 0.042 0.000 2.792 183 T HA 0.473 4.824 4.350 0.001 0.000 0.280 183 T C -0.950 173.585 174.700 -0.276 0.000 0.990 183 T CA -0.447 61.595 62.100 -0.096 0.000 0.960 183 T CB 1.134 69.941 68.868 -0.102 0.000 0.939 183 T HN 0.518 nan 8.240 nan 0.000 0.439 184 L N 3.860 124.736 121.223 -0.578 0.000 2.280 184 L HA 0.610 4.951 4.340 0.001 0.000 0.287 184 L C -0.394 176.230 176.870 -0.410 0.000 1.023 184 L CA 0.159 54.569 54.840 -0.718 0.000 0.819 184 L CB 1.047 42.251 42.059 -1.425 0.000 1.212 184 L HN 0.578 nan 8.230 nan 0.000 0.420 185 T N 6.450 120.848 114.554 -0.260 0.000 2.797 185 T HA 0.728 5.079 4.350 0.001 0.000 0.279 185 T C -0.291 174.342 174.700 -0.111 0.000 0.991 185 T CA -0.317 61.678 62.100 -0.174 0.000 0.979 185 T CB 1.017 69.806 68.868 -0.130 0.000 0.943 185 T HN 0.493 nan 8.240 nan 0.000 0.444 186 L N 1.379 122.552 121.223 -0.083 0.000 2.301 186 L HA 0.680 5.021 4.340 0.001 0.000 0.249 186 L C 0.677 177.540 176.870 -0.011 0.000 1.069 186 L CA -1.429 53.405 54.840 -0.011 0.000 0.865 186 L CB 1.863 43.967 42.059 0.075 0.000 1.467 186 L HN 0.631 nan 8.230 nan 0.000 0.419 187 T N -3.326 111.247 114.554 0.031 0.000 2.874 187 T HA 0.181 4.531 4.350 0.001 0.000 0.281 187 T C 0.739 175.475 174.700 0.060 0.000 0.994 187 T CA -0.528 61.587 62.100 0.026 0.000 1.015 187 T CB 1.590 70.479 68.868 0.035 0.000 1.028 187 T HN 0.729 nan 8.240 nan 0.000 0.523 188 K N 0.252 120.678 120.400 0.044 0.000 2.057 188 K HA -0.212 4.109 4.320 0.001 0.000 0.207 188 K C 1.791 178.478 176.600 0.145 0.000 1.049 188 K CA 1.718 58.056 56.287 0.085 0.000 0.931 188 K CB -0.344 32.184 32.500 0.047 0.000 0.714 188 K HN 0.733 nan 8.250 nan 0.000 0.440 189 D N 0.924 121.380 120.400 0.093 0.000 2.092 189 D HA -0.228 4.413 4.640 0.001 0.000 0.193 189 D C 1.781 178.135 176.300 0.090 0.000 0.994 189 D CA 1.408 55.453 54.000 0.076 0.000 0.828 189 D CB 0.011 40.839 40.800 0.046 0.000 0.963 189 D HN 0.452 nan 8.370 nan 0.000 0.450 190 E N -1.349 118.922 120.200 0.118 0.000 2.150 190 E HA -0.210 4.140 4.350 0.001 0.000 0.193 190 E C 2.132 178.887 176.600 0.257 0.000 0.985 190 E CA 0.485 56.975 56.400 0.150 0.000 0.814 190 E CB -0.255 29.543 29.700 0.163 0.000 0.752 190 E HN 0.361 nan 8.360 nan 0.000 0.466 191 Y N 1.647 122.036 120.300 0.147 0.000 2.163 191 Y HA -0.099 4.452 4.550 0.001 0.000 0.288 191 Y C 1.555 177.569 175.900 0.189 0.000 1.136 191 Y CA 1.932 60.153 58.100 0.203 0.000 1.147 191 Y CB -0.018 38.478 38.460 0.061 0.000 0.987 191 Y HN 0.017 nan 8.280 nan 0.000 0.509 192 E N 0.014 120.257 120.200 0.072 0.000 2.515 192 E HA -0.105 4.245 4.350 0.001 0.000 0.201 192 E C 1.391 177.937 176.600 -0.090 0.000 1.071 192 E CA 0.264 56.632 56.400 -0.053 0.000 0.880 192 E CB -0.055 29.674 29.700 0.050 0.000 0.828 192 E HN 0.487 nan 8.360 nan 0.000 0.540 193 R N 0.214 120.644 120.500 -0.117 0.000 2.427 193 R HA 0.143 4.484 4.340 0.001 0.000 0.262 193 R C 0.102 176.085 176.300 -0.529 0.000 0.943 193 R CA 0.134 56.068 56.100 -0.277 0.000 1.081 193 R CB 0.379 30.495 30.300 -0.306 0.000 1.166 193 R HN 0.122 nan 8.270 nan 0.000 0.534 194 H N -1.517 117.518 119.070 -0.059 0.000 2.949 194 H HA 0.190 4.747 4.556 0.001 0.000 0.356 194 H C -0.017 175.256 175.328 -0.091 0.000 1.212 194 H CA -0.728 55.263 56.048 -0.093 0.000 1.136 194 H CB 1.838 31.513 29.762 -0.145 0.000 1.869 194 H HN -0.095 nan 8.280 nan 0.000 0.556 195 N N 0.124 118.832 118.700 0.013 0.000 2.684 195 N HA -0.053 4.688 4.740 0.001 0.000 0.220 195 N C -0.117 175.348 175.510 -0.075 0.000 1.037 195 N CA 0.305 53.343 53.050 -0.021 0.000 0.975 195 N CB 0.701 39.169 38.487 -0.031 0.000 1.426 195 N HN 0.480 nan 8.380 nan 0.000 0.450 196 S N -0.084 115.489 115.700 -0.211 0.000 2.508 196 S HA 0.466 4.937 4.470 0.001 0.000 0.284 196 S C -1.182 173.089 174.600 -0.548 0.000 1.192 196 S CA -0.599 57.429 58.200 -0.286 0.000 1.070 196 S CB 0.921 64.004 63.200 -0.195 0.000 1.004 196 S HN 0.238 nan 8.310 nan 0.000 0.493 197 Y N 1.221 121.226 120.300 -0.491 0.000 2.361 197 Y HA 0.594 5.144 4.550 0.001 0.000 0.337 197 Y C 0.604 176.414 175.900 -0.149 0.000 0.965 197 Y CA -0.487 57.431 58.100 -0.303 0.000 1.091 197 Y CB 2.469 40.674 38.460 -0.424 0.000 1.182 197 Y HN 0.965 nan 8.280 nan 0.000 0.450 198 T N -0.038 114.565 114.554 0.081 0.000 2.909 198 T HA 0.637 4.987 4.350 0.001 0.000 0.299 198 T C -1.014 173.541 174.700 -0.242 0.000 1.073 198 T CA -0.865 61.215 62.100 -0.033 0.000 0.999 198 T CB 1.126 69.943 68.868 -0.085 0.000 1.098 198 T HN 0.886 nan 8.240 nan 0.000 0.477 199 c N 2.388 120.704 118.600 -0.474 0.000 2.396 199 c HA 0.793 5.364 4.570 0.001 0.000 0.321 199 c C -0.534 173.279 174.090 -0.461 0.000 1.233 199 c CA -0.569 55.242 56.329 -0.864 0.000 1.440 199 c CB 0.234 41.883 42.510 -1.436 0.000 2.110 199 c HN 1.027 nan 8.230 nan 0.000 0.473 200 E N 3.069 123.045 120.200 -0.374 0.000 2.133 200 E HA 0.569 4.919 4.350 0.001 0.000 0.274 200 E C -0.210 176.269 176.600 -0.202 0.000 0.930 200 E CA -0.281 55.984 56.400 -0.224 0.000 0.770 200 E CB 1.912 31.520 29.700 -0.153 0.000 1.104 200 E HN 0.938 nan 8.360 nan 0.000 0.403 201 A N 3.099 125.817 122.820 -0.169 0.000 2.276 201 A HA 0.349 4.669 4.320 0.001 0.000 0.300 201 A C -0.112 177.417 177.584 -0.092 0.000 1.235 201 A CA -0.426 51.520 52.037 -0.152 0.000 0.867 201 A CB 0.556 19.452 19.000 -0.173 0.000 1.137 201 A HN 0.491 nan 8.150 nan 0.000 0.527 202 T N 3.731 118.245 114.554 -0.067 0.000 2.853 202 T HA 0.358 4.709 4.350 0.001 0.000 0.317 202 T C -0.334 174.384 174.700 0.030 0.000 1.059 202 T CA 0.008 62.096 62.100 -0.021 0.000 0.954 202 T CB -0.281 68.574 68.868 -0.021 0.000 0.994 202 T HN 0.749 nan 8.240 nan 0.000 0.479 203 H N 1.777 120.797 119.070 -0.084 0.000 2.737 203 H HA 0.381 4.938 4.556 0.001 0.000 0.358 203 H C 1.070 176.380 175.328 -0.029 0.000 1.187 203 H CA -0.848 55.156 56.048 -0.073 0.000 1.221 203 H CB 1.849 31.555 29.762 -0.093 0.000 1.799 203 H HN 0.466 nan 8.280 nan 0.000 0.568 204 K N 0.264 120.275 120.400 -0.648 0.000 2.148 204 K HA -0.101 4.220 4.320 0.001 0.000 0.204 204 K C 1.366 177.849 176.600 -0.194 0.000 1.050 204 K CA 1.812 57.866 56.287 -0.389 0.000 0.942 204 K CB -0.132 32.097 32.500 -0.453 0.000 0.724 204 K HN 0.659 nan 8.250 nan 0.000 0.446 205 T N -1.194 113.288 114.554 -0.121 0.000 3.155 205 T HA -0.036 4.314 4.350 0.001 0.000 0.264 205 T C 0.625 175.356 174.700 0.050 0.000 1.160 205 T CA 0.387 62.521 62.100 0.057 0.000 1.075 205 T CB -0.348 68.651 68.868 0.217 0.000 0.921 205 T HN 0.231 nan 8.240 nan 0.000 0.533 206 S N -0.175 115.539 115.700 0.024 0.000 2.537 206 S HA 0.458 4.929 4.470 0.001 0.000 0.270 206 S C 0.497 175.097 174.600 -0.001 0.000 1.142 206 S CA -0.240 57.971 58.200 0.018 0.000 0.870 206 S CB 1.574 64.792 63.200 0.029 0.000 1.112 206 S HN 0.256 nan 8.310 nan 0.000 0.466 207 T N -1.246 113.306 114.554 -0.003 0.000 3.129 207 T HA 0.305 4.655 4.350 0.001 0.000 0.251 207 T C 0.529 175.223 174.700 -0.010 0.000 1.117 207 T CA 0.203 62.298 62.100 -0.009 0.000 1.034 207 T CB -0.125 68.739 68.868 -0.008 0.000 0.968 207 T HN 0.566 nan 8.240 nan 0.000 0.526 208 S N 2.120 117.816 115.700 -0.007 0.000 2.594 208 S HA 0.573 5.044 4.470 0.001 0.000 0.296 208 S C -2.840 171.751 174.600 -0.015 0.000 1.124 208 S CA -1.426 56.767 58.200 -0.012 0.000 1.011 208 S CB 1.225 64.418 63.200 -0.011 0.000 1.016 208 S HN 0.068 nan 8.310 nan 0.000 0.485 209 P HA 0.129 nan 4.420 nan 0.000 0.265 209 P C -0.738 176.536 177.300 -0.042 0.000 1.187 209 P CA 0.078 63.155 63.100 -0.039 0.000 0.766 209 P CB 0.243 31.911 31.700 -0.053 0.000 0.820 210 I N 2.339 122.879 120.570 -0.051 0.000 2.441 210 I HA 0.179 4.350 4.170 0.001 0.000 0.287 210 I C 0.032 176.104 176.117 -0.076 0.000 1.049 210 I CA -0.384 60.886 61.300 -0.051 0.000 1.381 210 I CB 0.875 38.846 38.000 -0.049 0.000 1.409 210 I HN 0.002 nan 8.210 nan 0.000 0.523 211 V N 6.741 126.616 119.914 -0.065 0.000 2.604 211 V HA 0.533 4.654 4.120 0.001 0.000 0.305 211 V C -0.227 175.829 176.094 -0.065 0.000 1.043 211 V CA -0.825 61.427 62.300 -0.080 0.000 0.888 211 V CB 2.017 33.800 31.823 -0.068 0.000 0.995 211 V HN 0.571 nan 8.190 nan 0.000 0.429 212 K N 2.627 122.979 120.400 -0.078 0.000 2.468 212 K HA 0.844 5.164 4.320 0.001 0.000 0.252 212 K C -0.886 175.712 176.600 -0.003 0.000 0.932 212 K CA -0.430 55.833 56.287 -0.039 0.000 0.794 212 K CB 2.386 34.856 32.500 -0.049 0.000 1.241 212 K HN 0.962 nan 8.250 nan 0.000 0.428 213 S N 0.559 116.296 115.700 0.063 0.000 2.611 213 S HA 0.797 5.267 4.470 0.001 0.000 0.268 213 S C -1.156 173.587 174.600 0.237 0.000 1.156 213 S CA -1.088 57.185 58.200 0.121 0.000 0.817 213 S CB 1.147 64.347 63.200 -0.000 0.000 1.122 213 S HN 0.499 nan 8.310 nan 0.000 0.466 214 F N -1.020 118.987 119.950 0.096 0.000 2.631 214 F HA 0.846 5.374 4.527 0.001 0.000 0.308 214 F C -1.496 174.383 175.800 0.132 0.000 1.097 214 F CA -0.998 57.056 58.000 0.090 0.000 0.952 214 F CB 0.882 39.933 39.000 0.085 0.000 1.307 214 F HN 0.476 nan 8.300 nan 0.000 0.450 215 N N 1.497 120.291 118.700 0.157 0.000 2.399 215 N HA 0.463 5.204 4.740 0.001 0.000 0.295 215 N C 0.428 176.053 175.510 0.193 0.000 1.048 215 N CA -0.893 52.198 53.050 0.069 0.000 0.886 215 N CB 2.227 40.742 38.487 0.046 0.000 1.185 215 N HN 0.661 nan 8.380 nan 0.000 0.487 216 R N 0.774 121.360 120.500 0.143 0.000 2.115 216 R HA -0.087 4.254 4.340 0.001 0.000 0.226 216 R C 1.106 177.467 176.300 0.102 0.000 1.100 216 R CA 0.963 57.160 56.100 0.162 0.000 0.980 216 R CB -0.134 30.200 30.300 0.058 0.000 0.875 216 R HN 0.596 nan 8.270 nan 0.000 0.445 217 N N 1.399 120.137 118.700 0.064 0.000 2.453 217 N HA -0.134 4.606 4.740 0.001 0.000 0.183 217 N C 0.067 175.611 175.510 0.056 0.000 1.041 217 N CA 0.887 53.964 53.050 0.045 0.000 0.900 217 N CB 0.010 38.512 38.487 0.025 0.000 0.961 217 N HN 0.244 nan 8.380 nan 0.000 0.443 218 E N -0.725 119.523 120.200 0.079 0.000 2.280 218 E HA 0.379 4.730 4.350 0.001 0.000 0.264 218 E C -0.835 175.818 176.600 0.089 0.000 1.064 218 E CA -0.850 55.597 56.400 0.077 0.000 0.900 218 E CB 1.751 31.502 29.700 0.085 0.000 1.123 218 E HN 0.234 nan 8.360 nan 0.000 0.418 219 C N 0.000 119.341 119.300 0.068 0.000 2.653 219 C HA 0.000 4.461 4.460 0.001 0.000 0.325 219 C CA 0.000 59.053 59.018 0.059 0.000 1.963 219 C CB 0.000 27.767 27.740 0.045 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568