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 3lsp_1_A DATA FIRST_RESID 4 DATA SEQUENCE PRAEQKQQTR HALMSAARHL MESGRGFGSL SLREVTRAAG IVPAGFYRHF DATA SEQUENCE SDMDQLGLAL VAEVDETFRA TLRAVRRNEF ELGGLIDASV RIFLDAVGAN DATA SEQUENCE RSQFLFLARE QYGGSLPIRQ AIASLRQRIT DDLAADLALL NKMPHLDGAA DATA SEQUENCE LDVFADLVVK TVFATLPELI DXXXXXXXXH LMPAAKITHQ LRFIMIGGKH DATA SEQUENCE WH 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.297 177.300 -0.006 0.000 1.155 4 P CA 0.000 63.096 63.100 -0.008 0.000 0.800 4 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 5 R N -0.131 120.366 120.500 -0.005 0.000 2.997 5 R HA 0.623 4.960 4.340 -0.004 0.000 0.358 5 R C 0.358 176.656 176.300 -0.002 0.000 1.191 5 R CA 0.378 56.476 56.100 -0.002 0.000 1.113 5 R CB 0.305 30.605 30.300 0.000 0.000 1.433 5 R HN 0.430 nan 8.270 nan 0.000 0.584 6 A N 0.195 123.012 122.820 -0.006 0.000 2.307 6 A HA 0.083 4.400 4.320 -0.004 0.000 0.218 6 A C 1.830 179.414 177.584 -0.001 0.000 1.228 6 A CA 0.674 52.706 52.037 -0.007 0.000 0.857 6 A CB -0.067 18.922 19.000 -0.017 0.000 0.897 6 A HN 0.508 nan 8.150 nan 0.000 0.495 7 E N -0.411 119.788 120.200 -0.000 0.000 2.268 7 E HA -0.180 4.167 4.350 -0.004 0.000 0.195 7 E C 1.822 178.428 176.600 0.011 0.000 0.995 7 E CA 1.237 57.638 56.400 0.001 0.000 0.836 7 E CB -0.518 29.181 29.700 -0.003 0.000 0.763 7 E HN 0.639 nan 8.360 nan 0.000 0.491 8 Q N -0.446 119.363 119.800 0.016 0.000 2.212 8 Q HA 0.011 4.349 4.340 -0.004 0.000 0.199 8 Q C 2.135 178.164 176.000 0.048 0.000 0.950 8 Q CA 1.295 57.114 55.803 0.027 0.000 0.863 8 Q CB 0.002 28.754 28.738 0.023 0.000 0.944 8 Q HN 0.593 nan 8.270 nan 0.000 0.465 9 K N 1.132 121.562 120.400 0.049 0.000 2.009 9 K HA -0.193 4.125 4.320 -0.004 0.000 0.210 9 K C 2.010 178.692 176.600 0.137 0.000 1.049 9 K CA 1.443 57.789 56.287 0.099 0.000 0.929 9 K CB 0.113 32.629 32.500 0.028 0.000 0.714 9 K HN 0.169 nan 8.250 nan 0.000 0.440 10 Q N -0.296 119.545 119.800 0.068 0.000 2.135 10 Q HA -0.249 4.088 4.340 -0.004 0.000 0.204 10 Q C 2.474 178.510 176.000 0.059 0.000 0.981 10 Q CA 2.352 58.187 55.803 0.053 0.000 0.856 10 Q CB -0.316 28.435 28.738 0.021 0.000 0.902 10 Q HN 0.495 nan 8.270 nan 0.000 0.425 11 Q N 0.228 120.060 119.800 0.054 0.000 2.124 11 Q HA -0.161 4.176 4.340 -0.004 0.000 0.202 11 Q C 2.025 178.065 176.000 0.067 0.000 0.977 11 Q CA 1.974 57.818 55.803 0.070 0.000 0.850 11 Q CB -1.170 27.597 28.738 0.049 0.000 0.901 11 Q HN 0.427 nan 8.270 nan 0.000 0.429 12 T N -0.423 114.145 114.554 0.023 0.000 2.985 12 T HA -0.004 4.343 4.350 -0.004 0.000 0.266 12 T C 1.914 176.462 174.700 -0.253 0.000 1.076 12 T CA 0.747 62.804 62.100 -0.072 0.000 1.135 12 T CB -0.097 68.762 68.868 -0.016 0.000 0.890 12 T HN 0.620 nan 8.240 nan 0.000 0.480 13 R N 0.395 120.773 120.500 -0.204 0.000 2.075 13 R HA -0.113 4.224 4.340 -0.004 0.000 0.232 13 R C 2.377 178.689 176.300 0.021 0.000 1.126 13 R CA 1.311 57.308 56.100 -0.172 0.000 0.963 13 R CB -0.383 29.912 30.300 -0.009 0.000 0.858 13 R HN 0.539 nan 8.270 nan 0.000 0.435 14 H N -0.138 118.911 119.070 -0.035 0.000 2.387 14 H HA -0.079 4.474 4.556 -0.005 0.000 0.299 14 H C 1.646 176.968 175.328 -0.009 0.000 1.090 14 H CA 1.462 57.503 56.048 -0.012 0.000 1.332 14 H CB 0.152 29.909 29.762 -0.007 0.000 1.386 14 H HN 0.384 nan 8.280 nan 0.000 0.516 15 A N 1.311 124.064 122.820 -0.111 0.000 1.877 15 A HA -0.119 4.198 4.320 -0.004 0.000 0.216 15 A C 2.710 180.230 177.584 -0.107 0.000 1.186 15 A CA 1.263 53.217 52.037 -0.139 0.000 0.620 15 A CB -0.880 18.083 19.000 -0.061 0.000 0.822 15 A HN 0.420 nan 8.150 nan 0.000 0.443 16 L N -1.232 119.947 121.223 -0.073 0.000 2.083 16 L HA -0.214 4.123 4.340 -0.004 0.000 0.209 16 L C 2.884 179.739 176.870 -0.024 0.000 1.083 16 L CA 1.544 56.380 54.840 -0.006 0.000 0.752 16 L CB -0.432 41.650 42.059 0.039 0.000 0.899 16 L HN 0.429 nan 8.230 nan 0.000 0.433 17 M N -1.456 118.107 119.600 -0.061 0.000 2.099 17 M HA -0.203 4.275 4.480 -0.004 0.000 0.262 17 M C 2.616 178.830 176.300 -0.144 0.000 1.067 17 M CA 1.739 56.970 55.300 -0.114 0.000 1.124 17 M CB -0.383 32.166 32.600 -0.085 0.000 1.353 17 M HN 0.138 nan 8.290 nan 0.000 0.410 18 S N 0.128 115.706 115.700 -0.204 0.000 2.383 18 S HA -0.081 4.387 4.470 -0.004 0.000 0.227 18 S C 1.973 176.597 174.600 0.040 0.000 1.026 18 S CA 1.297 59.415 58.200 -0.136 0.000 0.981 18 S CB -0.185 62.863 63.200 -0.254 0.000 0.818 18 S HN 0.479 nan 8.310 nan 0.000 0.472 19 A N 1.274 124.098 122.820 0.006 0.000 1.908 19 A HA 0.119 4.437 4.320 -0.004 0.000 0.218 19 A C 2.408 180.023 177.584 0.052 0.000 1.181 19 A CA 1.922 53.988 52.037 0.048 0.000 0.627 19 A CB -1.292 17.717 19.000 0.014 0.000 0.818 19 A HN 0.690 nan 8.150 nan 0.000 0.445 20 A N -0.277 122.560 122.820 0.028 0.000 1.855 20 A HA -0.150 4.167 4.320 -0.004 0.000 0.215 20 A C 2.243 179.880 177.584 0.089 0.000 1.191 20 A CA 1.463 53.543 52.037 0.072 0.000 0.613 20 A CB -0.524 18.562 19.000 0.143 0.000 0.829 20 A HN 0.525 nan 8.150 nan 0.000 0.442 21 R N -1.237 119.255 120.500 -0.013 0.000 2.103 21 R HA -0.160 4.177 4.340 -0.004 0.000 0.242 21 R C 2.155 178.391 176.300 -0.106 0.000 1.142 21 R CA 1.684 57.735 56.100 -0.083 0.000 0.960 21 R CB -0.539 29.591 30.300 -0.283 0.000 0.858 21 R HN 0.664 nan 8.270 nan 0.000 0.439 22 H N 0.329 119.411 119.070 0.019 0.000 2.403 22 H HA 0.017 4.571 4.556 -0.005 0.000 0.298 22 H C 2.256 177.596 175.328 0.020 0.000 1.059 22 H CA 0.908 56.964 56.048 0.013 0.000 1.363 22 H CB -0.044 29.712 29.762 -0.010 0.000 1.410 22 H HN 0.144 nan 8.280 nan 0.000 0.528 23 L N 0.263 121.558 121.223 0.120 0.000 2.187 23 L HA -0.200 4.137 4.340 -0.004 0.000 0.213 23 L C 2.426 179.336 176.870 0.065 0.000 1.100 23 L CA 0.979 55.861 54.840 0.070 0.000 0.765 23 L CB -0.316 41.764 42.059 0.036 0.000 0.904 23 L HN 0.220 nan 8.230 nan 0.000 0.437 24 M N -1.219 118.432 119.600 0.084 0.000 2.476 24 M HA -0.163 4.314 4.480 -0.004 0.000 0.262 24 M C 1.805 178.146 176.300 0.067 0.000 1.079 24 M CA 1.051 56.404 55.300 0.088 0.000 1.104 24 M CB -0.179 32.505 32.600 0.140 0.000 1.409 24 M HN 0.126 nan 8.290 nan 0.000 0.467 25 E N 0.050 120.291 120.200 0.069 0.000 2.463 25 E HA -0.111 4.236 4.350 -0.004 0.000 0.201 25 E C 1.167 177.797 176.600 0.050 0.000 1.045 25 E CA 0.863 57.302 56.400 0.065 0.000 0.872 25 E CB 0.154 29.913 29.700 0.098 0.000 0.797 25 E HN 0.398 nan 8.360 nan 0.000 0.538 26 S N -1.698 114.028 115.700 0.043 0.000 2.556 26 S HA 0.235 4.702 4.470 -0.004 0.000 0.216 26 S C 1.254 175.870 174.600 0.026 0.000 0.970 26 S CA 0.272 58.490 58.200 0.031 0.000 0.912 26 S CB 1.279 64.494 63.200 0.025 0.000 0.790 26 S HN 0.438 nan 8.310 nan 0.000 0.504 27 G N 1.643 110.461 108.800 0.029 0.000 2.336 27 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.194 27 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.194 27 G C 0.050 174.966 174.900 0.026 0.000 0.999 27 G CA -0.879 44.236 45.100 0.025 0.000 0.669 27 G HN 0.386 nan 8.290 nan 0.000 0.482 28 R N 0.888 121.405 120.500 0.028 0.000 2.643 28 R HA 0.474 4.811 4.340 -0.004 0.000 0.270 28 R C 1.027 177.353 176.300 0.044 0.000 1.061 28 R CA 0.377 56.492 56.100 0.026 0.000 1.107 28 R CB 0.585 30.895 30.300 0.016 0.000 0.999 28 R HN 0.282 nan 8.270 nan 0.000 0.460 29 G N 0.819 109.645 108.800 0.042 0.000 2.476 29 G HA2 0.109 4.066 3.960 -0.004 0.000 0.286 29 G HA3 0.109 4.066 3.960 -0.004 0.000 0.286 29 G C 0.148 175.113 174.900 0.109 0.000 1.177 29 G CA -0.613 44.531 45.100 0.073 0.000 0.870 29 G HN 0.658 nan 8.290 nan 0.000 0.528 30 F N 1.499 121.461 119.950 0.019 0.000 2.171 30 F HA -0.015 4.509 4.527 -0.005 0.000 0.300 30 F C 2.392 178.211 175.800 0.032 0.000 1.090 30 F CA 2.140 60.174 58.000 0.056 0.000 1.293 30 F CB -0.098 38.973 39.000 0.118 0.000 1.013 30 F HN 0.447 nan 8.300 nan 0.000 0.486 31 G N -1.144 107.718 108.800 0.104 0.000 2.471 31 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.219 31 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.219 31 G C 1.572 176.423 174.900 -0.081 0.000 1.125 31 G CA 0.875 45.984 45.100 0.015 0.000 0.775 31 G HN 0.494 nan 8.290 nan 0.000 0.548 32 S N -0.437 115.214 115.700 -0.081 0.000 2.575 32 S HA 0.339 4.806 4.470 -0.004 0.000 0.215 32 S C 0.759 175.280 174.600 -0.131 0.000 0.966 32 S CA -0.521 57.630 58.200 -0.081 0.000 0.911 32 S CB -0.111 63.064 63.200 -0.042 0.000 0.780 32 S HN 0.137 nan 8.310 nan 0.000 0.514 33 L N 3.601 124.688 121.223 -0.227 0.000 2.319 33 L HA 0.358 4.696 4.340 -0.004 0.000 0.280 33 L C 0.626 177.341 176.870 -0.259 0.000 1.099 33 L CA -0.600 54.089 54.840 -0.252 0.000 0.828 33 L CB 0.985 42.826 42.059 -0.363 0.000 1.150 33 L HN 0.323 nan 8.230 nan 0.000 0.442 34 S N 2.873 118.459 115.700 -0.190 0.000 2.592 34 S HA 0.170 4.638 4.470 -0.004 0.000 0.271 34 S C 0.937 175.388 174.600 -0.249 0.000 1.326 34 S CA -0.791 57.294 58.200 -0.193 0.000 1.024 34 S CB 1.582 64.701 63.200 -0.136 0.000 0.921 34 S HN 0.696 nan 8.310 nan 0.000 0.527 35 L N 1.341 122.374 121.223 -0.316 0.000 2.046 35 L HA -0.085 4.252 4.340 -0.004 0.000 0.208 35 L C 2.822 179.497 176.870 -0.325 0.000 1.077 35 L CA 1.290 55.836 54.840 -0.490 0.000 0.747 35 L CB -0.281 41.388 42.059 -0.650 0.000 0.896 35 L HN 0.764 nan 8.230 nan 0.000 0.432 36 R N 0.013 120.386 120.500 -0.212 0.000 2.091 36 R HA -0.225 4.112 4.340 -0.004 0.000 0.238 36 R C 2.196 178.438 176.300 -0.096 0.000 1.136 36 R CA 1.996 58.020 56.100 -0.127 0.000 0.959 36 R CB -0.427 29.821 30.300 -0.087 0.000 0.856 36 R HN 0.691 nan 8.270 nan 0.000 0.437 37 E N 0.257 120.396 120.200 -0.103 0.000 2.216 37 E HA -0.085 4.262 4.350 -0.004 0.000 0.192 37 E C 1.749 178.313 176.600 -0.060 0.000 0.988 37 E CA 1.001 57.358 56.400 -0.073 0.000 0.834 37 E CB -0.049 29.610 29.700 -0.069 0.000 0.772 37 E HN 0.074 nan 8.360 nan 0.000 0.479 38 V N 2.282 122.147 119.914 -0.081 0.000 2.323 38 V HA -0.247 3.870 4.120 -0.004 0.000 0.244 38 V C 2.850 178.952 176.094 0.013 0.000 1.041 38 V CA 2.232 64.512 62.300 -0.033 0.000 1.025 38 V CB -0.803 31.003 31.823 -0.028 0.000 0.656 38 V HN 0.609 nan 8.190 nan 0.000 0.451 39 T N -1.214 113.346 114.554 0.010 0.000 2.788 39 T HA -0.275 4.072 4.350 -0.004 0.000 0.268 39 T C 1.989 176.699 174.700 0.018 0.000 1.044 39 T CA 1.589 63.718 62.100 0.048 0.000 1.139 39 T CB -0.385 68.508 68.868 0.042 0.000 0.867 39 T HN 0.357 nan 8.240 nan 0.000 0.454 40 R N 0.951 121.447 120.500 -0.006 0.000 2.081 40 R HA 0.105 4.442 4.340 -0.004 0.000 0.235 40 R C 2.729 179.027 176.300 -0.005 0.000 1.131 40 R CA 1.304 57.400 56.100 -0.007 0.000 0.960 40 R CB -0.593 29.696 30.300 -0.018 0.000 0.856 40 R HN 0.543 nan 8.270 nan 0.000 0.436 41 A N -0.097 122.719 122.820 -0.006 0.000 2.016 41 A HA 0.063 4.380 4.320 -0.004 0.000 0.217 41 A C 2.071 179.652 177.584 -0.005 0.000 1.162 41 A CA 1.216 53.250 52.037 -0.005 0.000 0.662 41 A CB -0.201 18.798 19.000 -0.002 0.000 0.812 41 A HN 0.447 nan 8.150 nan 0.000 0.450 42 A N -1.657 121.164 122.820 0.002 0.000 2.021 42 A HA 0.416 4.733 4.320 -0.004 0.000 0.216 42 A C 1.663 179.246 177.584 -0.001 0.000 1.163 42 A CA 1.315 53.350 52.037 -0.004 0.000 0.676 42 A CB -0.551 18.451 19.000 0.002 0.000 0.818 42 A HN 1.831 nan 8.150 nan 0.000 0.453 43 G N -0.461 108.343 108.800 0.007 0.000 2.226 43 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.176 43 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.176 43 G C -0.074 174.839 174.900 0.021 0.000 1.042 43 G CA 0.030 45.137 45.100 0.010 0.000 0.732 43 G HN 1.319 nan 8.290 nan 0.000 0.494 44 I N -2.980 117.609 120.570 0.031 0.000 3.042 44 I HA 0.875 5.043 4.170 -0.004 0.000 0.310 44 I C 0.419 176.562 176.117 0.043 0.000 1.117 44 I CA -1.770 59.557 61.300 0.046 0.000 1.003 44 I CB 2.046 40.088 38.000 0.069 0.000 1.228 44 I HN 0.090 nan 8.210 nan 0.000 0.443 45 V N 4.537 124.480 119.914 0.048 0.000 2.715 45 V HA 0.174 4.292 4.120 -0.004 0.000 0.299 45 V C -1.348 174.776 176.094 0.050 0.000 1.054 45 V CA -0.804 61.521 62.300 0.043 0.000 1.077 45 V CB 0.940 32.791 31.823 0.046 0.000 0.972 45 V HN 0.818 nan 8.190 nan 0.000 0.484 46 P HA -0.235 nan 4.420 nan 0.000 0.219 46 P C 1.420 178.734 177.300 0.023 0.000 1.161 46 P CA 2.619 65.719 63.100 0.001 0.000 0.909 46 P CB -0.045 31.653 31.700 -0.004 0.000 0.793 47 A N -0.698 122.179 122.820 0.095 0.000 2.070 47 A HA -0.069 4.248 4.320 -0.004 0.000 0.220 47 A C 2.419 180.125 177.584 0.203 0.000 1.159 47 A CA 1.855 54.015 52.037 0.204 0.000 0.656 47 A CB -1.741 17.385 19.000 0.211 0.000 0.800 47 A HN 0.318 nan 8.150 nan 0.000 0.453 48 G N -1.512 107.373 108.800 0.143 0.000 2.471 48 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.219 48 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.219 48 G C 1.298 176.316 174.900 0.196 0.000 1.125 48 G CA 0.869 46.061 45.100 0.153 0.000 0.775 48 G HN 0.526 nan 8.290 nan 0.000 0.548 49 F N 0.887 120.811 119.950 -0.044 0.000 2.154 49 F HA -0.177 4.347 4.527 -0.005 0.000 0.301 49 F C 2.254 178.045 175.800 -0.016 0.000 1.087 49 F CA 1.448 59.405 58.000 -0.072 0.000 1.274 49 F CB -0.097 38.712 39.000 -0.318 0.000 1.009 49 F HN 0.283 nan 8.300 nan 0.000 0.485 50 Y N -0.254 120.222 120.300 0.293 0.000 2.509 50 Y HA -0.038 4.510 4.550 -0.003 0.000 0.293 50 Y C 1.979 177.857 175.900 -0.036 0.000 1.133 50 Y CA 0.193 58.380 58.100 0.146 0.000 1.283 50 Y CB -0.382 38.175 38.460 0.163 0.000 1.001 50 Y HN -0.130 nan 8.280 nan 0.000 0.555 51 R N -0.181 120.327 120.500 0.014 0.000 2.357 51 R HA -0.059 4.278 4.340 -0.004 0.000 0.202 51 R C 0.469 176.426 176.300 -0.573 0.000 1.047 51 R CA 0.861 56.812 56.100 -0.249 0.000 1.034 51 R CB -0.365 29.744 30.300 -0.319 0.000 0.875 51 R HN 0.589 nan 8.270 nan 0.000 0.473 52 H N -2.102 116.774 119.070 -0.323 0.000 2.602 52 H HA 0.258 4.813 4.556 -0.002 0.000 0.222 52 H C -0.148 174.518 175.328 -1.103 0.000 0.886 52 H CA 0.276 55.891 56.048 -0.721 0.000 1.008 52 H CB 0.862 30.155 29.762 -0.781 0.000 1.380 52 H HN -0.062 nan 8.280 nan 0.000 0.417 53 F N 0.266 120.077 119.950 -0.231 0.000 2.619 53 F HA 0.172 4.698 4.527 -0.002 0.000 0.308 53 F C 1.068 176.948 175.800 0.133 0.000 1.097 53 F CA -0.685 57.220 58.000 -0.158 0.000 0.953 53 F CB 1.911 40.696 39.000 -0.358 0.000 1.287 53 F HN -0.130 nan 8.300 nan 0.000 0.446 54 S N -1.218 114.743 115.700 0.436 0.000 2.501 54 S HA 0.156 4.623 4.470 -0.004 0.000 0.220 54 S C -0.117 174.823 174.600 0.566 0.000 0.997 54 S CA 0.322 58.821 58.200 0.499 0.000 0.919 54 S CB 0.178 63.542 63.200 0.272 0.000 0.778 54 S HN 0.616 nan 8.310 nan 0.000 0.523 55 D N -0.339 120.395 120.400 0.557 0.000 2.859 55 D HA 0.322 4.959 4.640 -0.004 0.000 0.223 55 D C 0.553 177.111 176.300 0.431 0.000 1.218 55 D CA -0.508 53.737 54.000 0.408 0.000 0.850 55 D CB 1.860 42.820 40.800 0.266 0.000 1.656 55 D HN -0.142 nan 8.370 nan 0.000 0.484 56 M N 0.897 120.649 119.600 0.253 0.000 2.149 56 M HA -0.142 4.336 4.480 -0.004 0.000 0.261 56 M C 1.245 177.728 176.300 0.306 0.000 1.064 56 M CA 1.498 56.916 55.300 0.197 0.000 1.102 56 M CB -0.456 32.117 32.600 -0.045 0.000 1.369 56 M HN 0.478 nan 8.290 nan 0.000 0.408 57 D N -0.160 120.391 120.400 0.251 0.000 2.116 57 D HA -0.188 4.449 4.640 -0.004 0.000 0.193 57 D C 1.957 178.352 176.300 0.158 0.000 0.998 57 D CA 1.200 55.336 54.000 0.226 0.000 0.836 57 D CB 0.001 40.900 40.800 0.166 0.000 0.951 57 D HN 0.352 nan 8.370 nan 0.000 0.449 58 Q N 0.390 120.291 119.800 0.168 0.000 2.226 58 Q HA -0.075 4.262 4.340 -0.004 0.000 0.204 58 Q C 2.293 178.266 176.000 -0.046 0.000 0.975 58 Q CA 0.226 56.115 55.803 0.143 0.000 0.866 58 Q CB -0.366 28.541 28.738 0.281 0.000 0.915 58 Q HN 0.411 nan 8.270 nan 0.000 0.440 59 L N -0.243 120.841 121.223 -0.231 0.000 2.072 59 L HA -0.069 4.268 4.340 -0.004 0.000 0.205 59 L C 2.022 178.702 176.870 -0.317 0.000 1.079 59 L CA 1.532 55.990 54.840 -0.636 0.000 0.752 59 L CB -0.842 40.940 42.059 -0.463 0.000 0.906 59 L HN 0.265 nan 8.230 nan 0.000 0.436 60 G N 0.456 109.172 108.800 -0.139 0.000 2.505 60 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.220 60 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.220 60 G C 1.578 176.342 174.900 -0.228 0.000 1.145 60 G CA 1.143 45.979 45.100 -0.441 0.000 0.761 60 G HN 0.392 nan 8.290 nan 0.000 0.571 61 L N 0.507 121.669 121.223 -0.102 0.000 2.093 61 L HA 0.014 4.351 4.340 -0.004 0.000 0.208 61 L C 3.383 180.215 176.870 -0.063 0.000 1.085 61 L CA 0.931 55.747 54.840 -0.041 0.000 0.755 61 L CB -0.358 41.712 42.059 0.019 0.000 0.904 61 L HN 0.300 nan 8.230 nan 0.000 0.435 62 A N -0.007 122.760 122.820 -0.088 0.000 1.969 62 A HA -0.125 4.193 4.320 -0.004 0.000 0.218 62 A C 2.242 179.716 177.584 -0.183 0.000 1.169 62 A CA 1.256 53.255 52.037 -0.063 0.000 0.635 62 A CB -0.573 18.451 19.000 0.041 0.000 0.810 62 A HN 0.358 nan 8.150 nan 0.000 0.445 63 L N -0.586 120.414 121.223 -0.372 0.000 2.056 63 L HA -0.137 4.200 4.340 -0.004 0.000 0.207 63 L C 2.468 179.083 176.870 -0.426 0.000 1.078 63 L CA 0.928 55.374 54.840 -0.656 0.000 0.749 63 L CB -0.545 40.668 42.059 -1.410 0.000 0.901 63 L HN 0.235 nan 8.230 nan 0.000 0.433 64 V N 0.154 119.988 119.914 -0.133 0.000 2.332 64 V HA -0.307 3.811 4.120 -0.004 0.000 0.248 64 V C 2.737 178.829 176.094 -0.004 0.000 1.055 64 V CA 1.873 64.207 62.300 0.055 0.000 1.038 64 V CB -1.069 30.803 31.823 0.083 0.000 0.651 64 V HN 0.488 nan 8.190 nan 0.000 0.450 65 A N -0.346 122.454 122.820 -0.034 0.000 1.929 65 A HA -0.224 4.094 4.320 -0.004 0.000 0.216 65 A C 2.307 179.874 177.584 -0.029 0.000 1.176 65 A CA 1.716 53.743 52.037 -0.015 0.000 0.628 65 A CB -0.442 18.556 19.000 -0.004 0.000 0.816 65 A HN 0.628 nan 8.150 nan 0.000 0.444 66 E N 0.263 120.422 120.200 -0.069 0.000 2.031 66 E HA -0.164 4.183 4.350 -0.004 0.000 0.193 66 E C 1.854 178.399 176.600 -0.091 0.000 0.994 66 E CA 1.959 58.312 56.400 -0.078 0.000 0.800 66 E CB -0.217 29.415 29.700 -0.113 0.000 0.752 66 E HN 0.364 nan 8.360 nan 0.000 0.447 67 V N 1.302 121.143 119.914 -0.123 0.000 2.469 67 V HA -0.241 3.876 4.120 -0.004 0.000 0.251 67 V C 2.196 178.266 176.094 -0.041 0.000 1.064 67 V CA 2.031 64.233 62.300 -0.163 0.000 1.066 67 V CB -0.833 30.893 31.823 -0.162 0.000 0.667 67 V HN 0.281 nan 8.190 nan 0.000 0.461 68 D N 0.911 121.323 120.400 0.019 0.000 2.092 68 D HA -0.169 4.468 4.640 -0.004 0.000 0.193 68 D C 2.383 178.726 176.300 0.072 0.000 0.994 68 D CA 2.006 56.045 54.000 0.064 0.000 0.828 68 D CB -0.102 40.720 40.800 0.036 0.000 0.963 68 D HN 0.556 nan 8.370 nan 0.000 0.450 69 E N -0.426 119.797 120.200 0.038 0.000 2.038 69 E HA -0.212 4.136 4.350 -0.004 0.000 0.195 69 E C 2.212 178.857 176.600 0.074 0.000 1.000 69 E CA 2.211 58.638 56.400 0.045 0.000 0.803 69 E CB -1.572 28.141 29.700 0.022 0.000 0.750 69 E HN 0.447 nan 8.360 nan 0.000 0.448 70 T N -0.401 114.181 114.554 0.046 0.000 2.708 70 T HA -0.057 4.290 4.350 -0.004 0.000 0.266 70 T C 1.794 176.611 174.700 0.194 0.000 1.037 70 T CA 1.111 63.249 62.100 0.063 0.000 1.146 70 T CB -0.463 68.374 68.868 -0.052 0.000 0.865 70 T HN 0.483 nan 8.240 nan 0.000 0.435 71 F N 1.559 121.520 119.950 0.019 0.000 2.234 71 F HA -0.067 4.457 4.527 -0.005 0.000 0.299 71 F C 2.589 178.486 175.800 0.162 0.000 1.087 71 F CA 0.633 58.727 58.000 0.158 0.000 1.340 71 F CB 0.114 39.175 39.000 0.101 0.000 1.031 71 F HN 0.011 nan 8.300 nan 0.000 0.500 72 R N -0.222 120.467 120.500 0.315 0.000 2.127 72 R HA 0.017 4.355 4.340 -0.004 0.000 0.217 72 R C 2.347 178.752 176.300 0.175 0.000 1.074 72 R CA 0.783 56.992 56.100 0.182 0.000 0.991 72 R CB -0.459 29.894 30.300 0.088 0.000 0.895 72 R HN 0.230 nan 8.270 nan 0.000 0.450 73 A N 0.654 123.574 122.820 0.168 0.000 2.024 73 A HA -0.143 4.174 4.320 -0.004 0.000 0.220 73 A C 1.961 179.646 177.584 0.168 0.000 1.164 73 A CA 1.786 53.906 52.037 0.137 0.000 0.643 73 A CB -0.547 18.519 19.000 0.110 0.000 0.806 73 A HN 0.232 nan 8.150 nan 0.000 0.451 74 T N 0.225 114.927 114.554 0.247 0.000 2.851 74 T HA 0.018 4.365 4.350 -0.004 0.000 0.262 74 T C 1.790 176.654 174.700 0.273 0.000 1.043 74 T CA 1.277 63.539 62.100 0.271 0.000 1.140 74 T CB -0.340 68.752 68.868 0.373 0.000 0.872 74 T HN 0.367 nan 8.240 nan 0.000 0.446 75 L N 0.639 122.045 121.223 0.304 0.000 2.083 75 L HA -0.066 4.271 4.340 -0.004 0.000 0.209 75 L C 2.873 179.831 176.870 0.145 0.000 1.083 75 L CA 1.332 56.299 54.840 0.212 0.000 0.752 75 L CB -0.582 41.566 42.059 0.148 0.000 0.899 75 L HN 0.117 nan 8.230 nan 0.000 0.433 76 R N 0.150 120.730 120.500 0.134 0.000 2.083 76 R HA -0.186 4.151 4.340 -0.004 0.000 0.237 76 R C 2.440 178.808 176.300 0.114 0.000 1.137 76 R CA 1.516 57.682 56.100 0.111 0.000 0.951 76 R CB -0.655 29.701 30.300 0.095 0.000 0.851 76 R HN 0.402 nan 8.270 nan 0.000 0.434 77 A N 0.582 123.472 122.820 0.118 0.000 1.972 77 A HA -0.105 4.212 4.320 -0.004 0.000 0.219 77 A C 2.337 179.988 177.584 0.112 0.000 1.169 77 A CA 1.324 53.426 52.037 0.108 0.000 0.635 77 A CB -0.338 18.723 19.000 0.102 0.000 0.810 77 A HN 0.130 nan 8.150 nan 0.000 0.446 78 V N -0.333 119.654 119.914 0.122 0.000 2.379 78 V HA -0.190 3.928 4.120 -0.004 0.000 0.245 78 V C 2.579 178.724 176.094 0.086 0.000 1.044 78 V CA 2.136 64.498 62.300 0.103 0.000 1.036 78 V CB -0.756 31.131 31.823 0.105 0.000 0.664 78 V HN 0.681 nan 8.190 nan 0.000 0.453 79 R N 0.668 121.227 120.500 0.098 0.000 2.082 79 R HA -0.209 4.128 4.340 -0.004 0.000 0.234 79 R C 2.390 178.810 176.300 0.200 0.000 1.136 79 R CA 2.043 58.207 56.100 0.107 0.000 0.935 79 R CB -0.502 29.873 30.300 0.126 0.000 0.842 79 R HN 0.314 nan 8.270 nan 0.000 0.430 80 R N 0.084 120.713 120.500 0.215 0.000 2.133 80 R HA -0.147 4.191 4.340 -0.004 0.000 0.247 80 R C 2.063 178.515 176.300 0.253 0.000 1.151 80 R CA 2.026 58.272 56.100 0.243 0.000 0.971 80 R CB -0.439 29.942 30.300 0.136 0.000 0.866 80 R HN 0.400 nan 8.270 nan 0.000 0.447 81 N N 0.273 119.068 118.700 0.158 0.000 2.494 81 N HA -0.108 4.629 4.740 -0.004 0.000 0.182 81 N C 0.608 176.168 175.510 0.084 0.000 1.076 81 N CA 0.645 53.764 53.050 0.115 0.000 0.908 81 N CB 0.255 38.790 38.487 0.080 0.000 0.967 81 N HN 0.364 nan 8.380 nan 0.000 0.449 82 E N -0.968 119.250 120.200 0.030 0.000 2.482 82 E HA -0.035 4.312 4.350 -0.004 0.000 0.196 82 E C 0.516 176.990 176.600 -0.210 0.000 1.047 82 E CA 0.294 56.619 56.400 -0.125 0.000 0.869 82 E CB 0.093 29.645 29.700 -0.245 0.000 0.836 82 E HN 0.336 nan 8.360 nan 0.000 0.520 83 F N 1.188 121.148 119.950 0.016 0.000 2.789 83 F HA 0.108 4.632 4.527 -0.005 0.000 0.300 83 F C 0.592 176.398 175.800 0.010 0.000 1.132 83 F CA 0.191 58.197 58.000 0.011 0.000 1.404 83 F CB 0.335 39.341 39.000 0.010 0.000 1.114 83 F HN -0.181 nan 8.300 nan 0.000 0.584 84 E N 1.118 121.400 120.200 0.137 0.000 2.283 84 E HA 0.407 4.754 4.350 -0.004 0.000 0.278 84 E C 0.037 176.665 176.600 0.047 0.000 1.027 84 E CA -0.450 56.002 56.400 0.086 0.000 0.843 84 E CB 1.220 30.963 29.700 0.071 0.000 1.062 84 E HN 0.086 nan 8.360 nan 0.000 0.401 85 L N 2.281 123.528 121.223 0.040 0.000 2.385 85 L HA 0.573 4.910 4.340 -0.004 0.000 0.281 85 L C 0.832 177.712 176.870 0.017 0.000 1.106 85 L CA 0.504 55.358 54.840 0.023 0.000 0.856 85 L CB -0.766 41.306 42.059 0.022 0.000 1.186 85 L HN 0.762 nan 8.230 nan 0.000 0.453 86 G N 1.828 110.634 108.800 0.011 0.000 2.712 86 G HA2 0.457 4.415 3.960 -0.004 0.000 0.686 86 G HA3 0.457 4.415 3.960 -0.004 0.000 0.686 86 G C 0.936 175.842 174.900 0.010 0.000 1.181 86 G CA 0.300 45.405 45.100 0.009 0.000 0.762 86 G HN 2.990 nan 8.290 nan 0.000 0.641 87 G N -0.369 108.435 108.800 0.008 0.000 2.184 87 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.264 87 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.264 87 G C 1.615 176.522 174.900 0.011 0.000 0.975 87 G CA 1.021 46.126 45.100 0.008 0.000 0.642 87 G HN 1.711 nan 8.290 nan 0.000 0.536 88 L N -0.326 120.902 121.223 0.009 0.000 2.058 88 L HA -0.261 4.077 4.340 -0.004 0.000 0.226 88 L C 2.936 179.815 176.870 0.015 0.000 1.089 88 L CA 2.447 57.292 54.840 0.009 0.000 0.799 88 L CB -0.630 41.428 42.059 -0.001 0.000 0.900 88 L HN 0.463 nan 8.230 nan 0.000 0.442 89 I N -0.986 119.593 120.570 0.015 0.000 2.133 89 I HA -0.262 3.905 4.170 -0.004 0.000 0.238 89 I C 2.333 178.462 176.117 0.021 0.000 1.074 89 I CA 1.376 62.687 61.300 0.018 0.000 1.342 89 I CB -0.478 37.532 38.000 0.017 0.000 1.053 89 I HN 0.298 nan 8.210 nan 0.000 0.404 90 D N 1.042 121.451 120.400 0.014 0.000 2.123 90 D HA -0.197 4.440 4.640 -0.004 0.000 0.196 90 D C 2.215 178.530 176.300 0.025 0.000 0.992 90 D CA 1.764 55.773 54.000 0.015 0.000 0.833 90 D CB 0.022 40.825 40.800 0.004 0.000 0.954 90 D HN 0.364 nan 8.370 nan 0.000 0.455 91 A N 1.184 124.019 122.820 0.026 0.000 1.883 91 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 91 A C 2.418 180.032 177.584 0.049 0.000 1.186 91 A CA 2.610 54.667 52.037 0.033 0.000 0.624 91 A CB -0.625 18.395 19.000 0.032 0.000 0.822 91 A HN 0.350 nan 8.150 nan 0.000 0.444 92 S N -0.507 115.224 115.700 0.052 0.000 2.406 92 S HA -0.083 4.385 4.470 -0.004 0.000 0.228 92 S C 1.734 176.397 174.600 0.106 0.000 1.020 92 S CA 1.190 59.433 58.200 0.072 0.000 0.965 92 S CB -0.853 62.378 63.200 0.053 0.000 0.798 92 S HN 0.232 nan 8.310 nan 0.000 0.488 93 V N 2.508 122.474 119.914 0.087 0.000 2.287 93 V HA -0.175 3.942 4.120 -0.004 0.000 0.248 93 V C 2.996 179.165 176.094 0.125 0.000 1.053 93 V CA 2.114 64.488 62.300 0.123 0.000 1.027 93 V CB -0.818 31.052 31.823 0.079 0.000 0.646 93 V HN 0.486 nan 8.190 nan 0.000 0.447 94 R N -0.167 120.374 120.500 0.068 0.000 2.080 94 R HA -0.179 4.158 4.340 -0.004 0.000 0.236 94 R C 2.299 178.618 176.300 0.032 0.000 1.137 94 R CA 2.254 58.375 56.100 0.035 0.000 0.943 94 R CB -0.513 29.800 30.300 0.023 0.000 0.846 94 R HN 0.481 nan 8.270 nan 0.000 0.431 95 I N 0.261 120.868 120.570 0.061 0.000 2.151 95 I HA -0.325 3.842 4.170 -0.004 0.000 0.243 95 I C 2.334 178.490 176.117 0.065 0.000 1.080 95 I CA 1.399 62.737 61.300 0.063 0.000 1.339 95 I CB -0.433 37.621 38.000 0.089 0.000 1.039 95 I HN 0.164 nan 8.210 nan 0.000 0.409 96 F N 1.598 121.525 119.950 -0.039 0.000 2.069 96 F HA -0.229 4.295 4.527 -0.005 0.000 0.298 96 F C 2.237 177.930 175.800 -0.178 0.000 1.113 96 F CA 1.736 59.681 58.000 -0.092 0.000 1.214 96 F CB -0.449 38.510 39.000 -0.069 0.000 0.978 96 F HN -0.121 nan 8.300 nan 0.000 0.474 97 L N -0.264 120.792 121.223 -0.277 0.000 2.083 97 L HA -0.221 4.116 4.340 -0.004 0.000 0.209 97 L C 2.175 178.852 176.870 -0.321 0.000 1.083 97 L CA 1.443 56.062 54.840 -0.368 0.000 0.752 97 L CB -1.098 40.870 42.059 -0.153 0.000 0.899 97 L HN 0.119 nan 8.230 nan 0.000 0.433 98 D N 0.749 121.031 120.400 -0.197 0.000 2.106 98 D HA -0.198 4.440 4.640 -0.004 0.000 0.191 98 D C 2.256 178.442 176.300 -0.190 0.000 0.997 98 D CA 1.787 55.700 54.000 -0.145 0.000 0.834 98 D CB -0.108 40.648 40.800 -0.073 0.000 0.956 98 D HN 0.302 nan 8.370 nan 0.000 0.448 99 A N 0.488 123.170 122.820 -0.230 0.000 1.933 99 A HA -0.141 4.176 4.320 -0.004 0.000 0.218 99 A C 2.557 179.936 177.584 -0.342 0.000 1.175 99 A CA 1.380 53.293 52.037 -0.207 0.000 0.628 99 A CB -0.736 18.183 19.000 -0.135 0.000 0.814 99 A HN 0.157 nan 8.150 nan 0.000 0.444 100 V N -0.051 119.415 119.914 -0.746 0.000 2.261 100 V HA -0.185 3.932 4.120 -0.004 0.000 0.246 100 V C 2.874 178.743 176.094 -0.375 0.000 1.047 100 V CA 1.965 63.723 62.300 -0.904 0.000 1.015 100 V CB -1.621 29.512 31.823 -1.151 0.000 0.642 100 V HN 0.601 nan 8.190 nan 0.000 0.446 101 G N -0.017 108.603 108.800 -0.301 0.000 2.529 101 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.219 101 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.219 101 G C 1.695 176.543 174.900 -0.086 0.000 1.177 101 G CA 1.255 46.261 45.100 -0.158 0.000 0.773 101 G HN 0.662 nan 8.290 nan 0.000 0.573 102 A N -0.046 122.727 122.820 -0.078 0.000 2.125 102 A HA 0.038 4.355 4.320 -0.004 0.000 0.219 102 A C 1.676 179.271 177.584 0.020 0.000 1.156 102 A CA 1.388 53.412 52.037 -0.022 0.000 0.671 102 A CB -0.068 18.922 19.000 -0.016 0.000 0.794 102 A HN 0.404 nan 8.150 nan 0.000 0.459 103 N N -1.611 117.117 118.700 0.046 0.000 2.387 103 N HA 0.106 4.843 4.740 -0.004 0.000 0.259 103 N C 0.896 176.501 175.510 0.157 0.000 1.369 103 N CA -0.137 52.984 53.050 0.118 0.000 0.867 103 N CB 0.289 38.891 38.487 0.191 0.000 1.341 103 N HN 0.438 nan 8.380 nan 0.000 0.495 104 R N 1.296 121.845 120.500 0.083 0.000 2.159 104 R HA -0.214 4.123 4.340 -0.004 0.000 0.252 104 R C 2.144 178.485 176.300 0.069 0.000 1.144 104 R CA 2.571 58.710 56.100 0.064 0.000 0.961 104 R CB -0.048 30.266 30.300 0.024 0.000 0.877 104 R HN 0.246 nan 8.270 nan 0.000 0.444 105 S N -0.582 115.124 115.700 0.011 0.000 2.453 105 S HA -0.116 4.351 4.470 -0.004 0.000 0.231 105 S C 1.794 176.359 174.600 -0.059 0.000 1.005 105 S CA 0.746 58.899 58.200 -0.077 0.000 0.949 105 S CB 0.020 63.025 63.200 -0.326 0.000 0.774 105 S HN 0.430 nan 8.310 nan 0.000 0.510 106 Q N -0.159 119.604 119.800 -0.061 0.000 2.020 106 Q HA 0.060 4.397 4.340 -0.004 0.000 0.198 106 Q C 1.753 177.678 176.000 -0.125 0.000 0.974 106 Q CA 1.547 57.268 55.803 -0.136 0.000 0.829 106 Q CB -0.315 28.272 28.738 -0.252 0.000 0.894 106 Q HN 0.669 nan 8.270 nan 0.000 0.433 107 F N 0.737 120.642 119.950 -0.075 0.000 2.216 107 F HA -0.215 4.310 4.527 -0.004 0.000 0.300 107 F C 2.201 177.954 175.800 -0.078 0.000 1.085 107 F CA 0.756 58.683 58.000 -0.122 0.000 1.326 107 F CB -0.186 38.682 39.000 -0.221 0.000 1.027 107 F HN 0.105 nan 8.300 nan 0.000 0.497 108 L N -0.788 120.509 121.223 0.122 0.000 2.017 108 L HA -0.242 4.095 4.340 -0.004 0.000 0.208 108 L C 2.391 179.298 176.870 0.061 0.000 1.073 108 L CA 1.488 56.370 54.840 0.069 0.000 0.745 108 L CB -0.647 41.441 42.059 0.049 0.000 0.894 108 L HN 0.139 nan 8.230 nan 0.000 0.432 109 F N -0.182 119.727 119.950 -0.068 0.000 2.065 109 F HA -0.315 4.210 4.527 -0.004 0.000 0.298 109 F C 2.089 177.841 175.800 -0.080 0.000 1.112 109 F CA 2.100 60.048 58.000 -0.086 0.000 1.212 109 F CB -0.514 38.401 39.000 -0.142 0.000 0.975 109 F HN 0.138 nan 8.300 nan 0.000 0.476 110 L N 0.921 122.088 121.223 -0.093 0.000 1.989 110 L HA -0.143 4.195 4.340 -0.004 0.000 0.211 110 L C 2.620 179.399 176.870 -0.151 0.000 1.071 110 L CA 2.272 57.020 54.840 -0.153 0.000 0.749 110 L CB -1.636 40.392 42.059 -0.052 0.000 0.890 110 L HN 0.245 nan 8.230 nan 0.000 0.431 111 A N -0.834 121.944 122.820 -0.070 0.000 1.908 111 A HA -0.221 4.096 4.320 -0.004 0.000 0.218 111 A C 2.358 179.912 177.584 -0.050 0.000 1.181 111 A CA 1.748 53.767 52.037 -0.031 0.000 0.627 111 A CB -0.496 18.505 19.000 0.002 0.000 0.818 111 A HN 0.453 nan 8.150 nan 0.000 0.445 112 R N -0.648 119.793 120.500 -0.100 0.000 2.093 112 R HA -0.002 4.335 4.340 -0.004 0.000 0.224 112 R C 1.278 177.490 176.300 -0.147 0.000 1.101 112 R CA 1.091 57.135 56.100 -0.093 0.000 0.979 112 R CB -0.269 29.986 30.300 -0.075 0.000 0.877 112 R HN 0.540 nan 8.270 nan 0.000 0.441 113 E N 0.862 120.870 120.200 -0.320 0.000 2.472 113 E HA -0.055 4.292 4.350 -0.004 0.000 0.196 113 E C 1.864 178.312 176.600 -0.253 0.000 1.033 113 E CA 0.104 56.291 56.400 -0.355 0.000 0.886 113 E CB 0.298 29.545 29.700 -0.754 0.000 0.944 113 E HN 0.486 nan 8.360 nan 0.000 0.492 114 Q N -0.322 119.349 119.800 -0.215 0.000 2.173 114 Q HA -0.194 4.143 4.340 -0.004 0.000 0.208 114 Q C 0.920 176.653 176.000 -0.445 0.000 0.989 114 Q CA 1.762 57.406 55.803 -0.265 0.000 0.872 114 Q CB -0.398 28.257 28.738 -0.138 0.000 0.909 114 Q HN 0.382 nan 8.270 nan 0.000 0.420 115 Y N -1.184 119.111 120.300 -0.007 0.000 2.471 115 Y HA 0.395 4.942 4.550 -0.004 0.000 0.249 115 Y C 2.037 177.930 175.900 -0.012 0.000 1.116 115 Y CA -0.288 57.809 58.100 -0.006 0.000 1.240 115 Y CB 1.319 39.782 38.460 0.004 0.000 1.251 115 Y HN 0.255 nan 8.280 nan 0.000 0.527 116 G N -0.143 108.704 108.800 0.078 0.000 2.986 116 G HA2 0.243 4.200 3.960 -0.004 0.000 0.213 116 G HA3 0.243 4.200 3.960 -0.004 0.000 0.213 116 G C 0.886 175.812 174.900 0.044 0.000 1.156 116 G CA 0.484 45.618 45.100 0.056 0.000 0.763 116 G HN 0.332 nan 8.290 nan 0.000 0.547 117 G N 0.565 109.379 108.800 0.023 0.000 2.509 117 G HA2 0.415 4.372 3.960 -0.004 0.000 0.269 117 G HA3 0.415 4.372 3.960 -0.004 0.000 0.269 117 G C 0.433 175.373 174.900 0.066 0.000 1.416 117 G CA 0.368 45.498 45.100 0.050 0.000 1.052 117 G HN 0.536 nan 8.290 nan 0.000 0.542 118 S N -0.814 114.939 115.700 0.089 0.000 2.564 118 S HA 0.090 4.557 4.470 -0.004 0.000 0.278 118 S C 1.568 176.203 174.600 0.059 0.000 1.333 118 S CA -0.166 58.082 58.200 0.080 0.000 1.048 118 S CB 1.350 64.613 63.200 0.105 0.000 0.900 118 S HN 0.813 nan 8.310 nan 0.000 0.505 119 L N 2.297 123.552 121.223 0.054 0.000 2.054 119 L HA -0.097 4.240 4.340 -0.004 0.000 0.220 119 L C -0.982 175.912 176.870 0.039 0.000 1.081 119 L CA 2.014 56.882 54.840 0.046 0.000 0.780 119 L CB -1.444 40.641 42.059 0.043 0.000 0.893 119 L HN 0.530 nan 8.230 nan 0.000 0.438 120 P HA -0.173 nan 4.420 nan 0.000 0.215 120 P C 1.869 179.186 177.300 0.028 0.000 1.157 120 P CA 1.778 64.902 63.100 0.040 0.000 0.868 120 P CB -0.084 31.648 31.700 0.053 0.000 0.788 121 I N -1.035 119.551 120.570 0.027 0.000 2.286 121 I HA -0.218 3.949 4.170 -0.004 0.000 0.248 121 I C 2.604 178.706 176.117 -0.025 0.000 1.115 121 I CA 1.351 62.650 61.300 -0.000 0.000 1.392 121 I CB -0.427 37.560 38.000 -0.022 0.000 1.065 121 I HN -0.147 nan 8.210 nan 0.000 0.418 122 R N 0.239 120.729 120.500 -0.018 0.000 2.120 122 R HA -0.187 4.151 4.340 -0.004 0.000 0.234 122 R C 2.308 178.593 176.300 -0.025 0.000 1.123 122 R CA 1.315 57.395 56.100 -0.033 0.000 0.975 122 R CB -0.219 30.091 30.300 0.018 0.000 0.866 122 R HN 0.479 nan 8.270 nan 0.000 0.446 123 Q N -0.139 119.661 119.800 -0.001 0.000 2.020 123 Q HA -0.130 4.207 4.340 -0.004 0.000 0.202 123 Q C 2.213 178.209 176.000 -0.008 0.000 0.982 123 Q CA 1.797 57.601 55.803 0.001 0.000 0.838 123 Q CB -0.184 28.561 28.738 0.013 0.000 0.899 123 Q HN 0.353 nan 8.270 nan 0.000 0.423 124 A N 0.933 123.752 122.820 -0.001 0.000 1.917 124 A HA -0.219 4.098 4.320 -0.004 0.000 0.219 124 A C 1.967 179.550 177.584 -0.003 0.000 1.182 124 A CA 1.473 53.512 52.037 0.003 0.000 0.633 124 A CB -0.705 18.303 19.000 0.014 0.000 0.819 124 A HN 0.334 nan 8.150 nan 0.000 0.448 125 I N -0.368 120.190 120.570 -0.020 0.000 2.286 125 I HA -0.191 3.977 4.170 -0.004 0.000 0.245 125 I C 2.963 179.044 176.117 -0.061 0.000 1.104 125 I CA 1.297 62.583 61.300 -0.023 0.000 1.397 125 I CB -1.733 36.226 38.000 -0.068 0.000 1.072 125 I HN 0.363 nan 8.210 nan 0.000 0.417 126 A N 1.266 124.034 122.820 -0.087 0.000 1.892 126 A HA -0.225 4.092 4.320 -0.004 0.000 0.218 126 A C 2.601 180.143 177.584 -0.070 0.000 1.188 126 A CA 2.562 54.547 52.037 -0.088 0.000 0.631 126 A CB -0.881 18.092 19.000 -0.045 0.000 0.822 126 A HN 0.473 nan 8.150 nan 0.000 0.447 127 S N -0.328 115.347 115.700 -0.041 0.000 2.368 127 S HA -0.152 4.316 4.470 -0.004 0.000 0.225 127 S C 1.851 176.426 174.600 -0.042 0.000 1.030 127 S CA 1.391 59.570 58.200 -0.035 0.000 0.999 127 S CB -0.543 62.647 63.200 -0.017 0.000 0.844 127 S HN 0.569 nan 8.310 nan 0.000 0.459 128 L N 2.234 123.440 121.223 -0.029 0.000 2.046 128 L HA 0.013 4.351 4.340 -0.004 0.000 0.208 128 L C 2.240 179.072 176.870 -0.063 0.000 1.077 128 L CA 1.790 56.619 54.840 -0.019 0.000 0.747 128 L CB -0.657 41.428 42.059 0.043 0.000 0.896 128 L HN 0.151 nan 8.230 nan 0.000 0.432 129 R N -1.250 119.183 120.500 -0.111 0.000 2.119 129 R HA -0.158 4.180 4.340 -0.004 0.000 0.222 129 R C 2.334 178.504 176.300 -0.216 0.000 1.088 129 R CA 1.136 57.077 56.100 -0.265 0.000 0.984 129 R CB -0.121 29.896 30.300 -0.470 0.000 0.884 129 R HN 0.457 nan 8.270 nan 0.000 0.447 130 Q N 0.903 120.616 119.800 -0.144 0.000 2.050 130 Q HA -0.130 4.208 4.340 -0.004 0.000 0.202 130 Q C 1.931 177.878 176.000 -0.089 0.000 0.980 130 Q CA 1.875 57.615 55.803 -0.105 0.000 0.840 130 Q CB -0.004 28.691 28.738 -0.072 0.000 0.898 130 Q HN 0.300 nan 8.270 nan 0.000 0.424 131 R N -0.265 120.187 120.500 -0.079 0.000 2.083 131 R HA -0.111 4.226 4.340 -0.004 0.000 0.237 131 R C 2.407 178.658 176.300 -0.082 0.000 1.137 131 R CA 1.706 57.767 56.100 -0.066 0.000 0.951 131 R CB -0.666 29.603 30.300 -0.053 0.000 0.851 131 R HN 0.337 nan 8.270 nan 0.000 0.434 132 I N 0.725 121.223 120.570 -0.120 0.000 2.226 132 I HA -0.256 3.912 4.170 -0.004 0.000 0.245 132 I C 2.149 178.204 176.117 -0.103 0.000 1.100 132 I CA 1.520 62.737 61.300 -0.138 0.000 1.374 132 I CB -0.645 37.222 38.000 -0.221 0.000 1.057 132 I HN 0.196 nan 8.210 nan 0.000 0.413 133 T N -0.009 114.477 114.554 -0.113 0.000 2.708 133 T HA -0.172 4.175 4.350 -0.004 0.000 0.266 133 T C 1.530 176.196 174.700 -0.056 0.000 1.037 133 T CA 1.556 63.602 62.100 -0.089 0.000 1.146 133 T CB -0.350 68.453 68.868 -0.109 0.000 0.865 133 T HN 0.299 nan 8.240 nan 0.000 0.435 134 D N 1.401 121.768 120.400 -0.054 0.000 2.097 134 D HA -0.096 4.541 4.640 -0.004 0.000 0.195 134 D C 2.005 178.289 176.300 -0.026 0.000 0.989 134 D CA 0.989 54.968 54.000 -0.035 0.000 0.827 134 D CB -0.429 40.352 40.800 -0.033 0.000 0.966 134 D HN 0.333 nan 8.370 nan 0.000 0.456 135 D N 0.198 120.580 120.400 -0.031 0.000 2.144 135 D HA -0.125 4.512 4.640 -0.004 0.000 0.199 135 D C 2.212 178.504 176.300 -0.013 0.000 0.984 135 D CA 0.327 54.316 54.000 -0.019 0.000 0.834 135 D CB -0.262 40.526 40.800 -0.021 0.000 0.955 135 D HN 0.167 nan 8.370 nan 0.000 0.465 136 L N 1.042 122.255 121.223 -0.018 0.000 2.027 136 L HA -0.032 4.305 4.340 -0.004 0.000 0.206 136 L C 2.207 179.083 176.870 0.009 0.000 1.074 136 L CA 1.763 56.600 54.840 -0.004 0.000 0.745 136 L CB -0.784 41.272 42.059 -0.004 0.000 0.898 136 L HN -0.034 nan 8.230 nan 0.000 0.433 137 A N -0.124 122.700 122.820 0.007 0.000 1.892 137 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 137 A C 2.482 180.061 177.584 -0.009 0.000 1.188 137 A CA 2.387 54.427 52.037 0.006 0.000 0.631 137 A CB -1.399 17.599 19.000 -0.002 0.000 0.822 137 A HN 0.630 nan 8.150 nan 0.000 0.447 138 A N -0.222 122.592 122.820 -0.009 0.000 1.865 138 A HA -0.278 4.039 4.320 -0.004 0.000 0.217 138 A C 2.003 179.581 177.584 -0.011 0.000 1.191 138 A CA 2.072 54.104 52.037 -0.008 0.000 0.623 138 A CB -0.826 18.173 19.000 -0.001 0.000 0.826 138 A HN 0.654 nan 8.150 nan 0.000 0.444 139 D N -0.091 120.302 120.400 -0.012 0.000 2.123 139 D HA -0.152 4.485 4.640 -0.004 0.000 0.196 139 D C 1.924 178.190 176.300 -0.056 0.000 0.992 139 D CA 1.545 55.526 54.000 -0.031 0.000 0.833 139 D CB -0.083 40.696 40.800 -0.036 0.000 0.954 139 D HN 0.479 nan 8.370 nan 0.000 0.455 140 L N 0.651 121.849 121.223 -0.042 0.000 2.093 140 L HA -0.102 4.236 4.340 -0.004 0.000 0.208 140 L C 2.935 179.762 176.870 -0.072 0.000 1.085 140 L CA 1.025 55.828 54.840 -0.062 0.000 0.755 140 L CB -0.486 41.543 42.059 -0.050 0.000 0.904 140 L HN -0.001 nan 8.230 nan 0.000 0.435 141 A N 0.171 122.959 122.820 -0.054 0.000 1.908 141 A HA -0.233 4.084 4.320 -0.004 0.000 0.218 141 A C 2.232 179.793 177.584 -0.038 0.000 1.181 141 A CA 1.812 53.821 52.037 -0.047 0.000 0.627 141 A CB -0.688 18.293 19.000 -0.032 0.000 0.818 141 A HN 0.307 nan 8.150 nan 0.000 0.445 142 L N -0.803 120.403 121.223 -0.029 0.000 1.994 142 L HA -0.051 4.286 4.340 -0.004 0.000 0.208 142 L C 1.777 178.634 176.870 -0.021 0.000 1.071 142 L CA 1.661 56.495 54.840 -0.010 0.000 0.745 142 L CB -0.423 41.644 42.059 0.014 0.000 0.892 142 L HN 0.259 nan 8.230 nan 0.000 0.431 143 L N 0.572 121.759 121.223 -0.060 0.000 2.599 143 L HA 0.087 4.424 4.340 -0.004 0.000 0.230 143 L C 0.404 177.232 176.870 -0.070 0.000 1.141 143 L CA 0.486 55.281 54.840 -0.075 0.000 0.877 143 L CB -1.645 40.320 42.059 -0.155 0.000 1.009 143 L HN 0.480 nan 8.230 nan 0.000 0.447 144 N N 0.096 118.753 118.700 -0.072 0.000 2.727 144 N HA -0.216 4.522 4.740 -0.004 0.000 0.249 144 N C 0.964 176.409 175.510 -0.108 0.000 1.048 144 N CA 0.392 53.391 53.050 -0.086 0.000 0.714 144 N CB -0.637 37.807 38.487 -0.071 0.000 0.959 144 N HN 0.363 nan 8.380 nan 0.000 0.544 145 K N -0.187 120.142 120.400 -0.117 0.000 2.228 145 K HA 0.094 4.412 4.320 -0.004 0.000 0.202 145 K C 0.956 177.458 176.600 -0.163 0.000 1.051 145 K CA 0.838 57.051 56.287 -0.123 0.000 0.960 145 K CB 0.233 32.669 32.500 -0.107 0.000 0.743 145 K HN 0.315 nan 8.250 nan 0.000 0.458 146 M N 1.979 121.457 119.600 -0.203 0.000 2.854 146 M HA 0.184 4.661 4.480 -0.004 0.000 0.203 146 M C -2.051 174.122 176.300 -0.212 0.000 1.069 146 M CA -2.023 53.128 55.300 -0.248 0.000 0.803 146 M CB 0.786 33.141 32.600 -0.409 0.000 1.380 146 M HN -0.235 nan 8.290 nan 0.000 0.494 147 P HA -0.152 nan 4.420 nan 0.000 0.218 147 P C 0.752 177.938 177.300 -0.191 0.000 1.148 147 P CA 1.685 64.639 63.100 -0.244 0.000 0.822 147 P CB -0.160 31.339 31.700 -0.336 0.000 0.784 148 H N -1.087 117.967 119.070 -0.026 0.000 2.563 148 H HA 0.144 4.697 4.556 -0.004 0.000 0.272 148 H C 0.648 176.002 175.328 0.044 0.000 1.005 148 H CA -0.294 55.779 56.048 0.041 0.000 1.171 148 H CB -0.442 29.384 29.762 0.107 0.000 1.351 148 H HN 0.125 nan 8.280 nan 0.000 0.602 149 L N 2.429 123.659 121.223 0.011 0.000 2.305 149 L HA 0.214 4.551 4.340 -0.004 0.000 0.284 149 L C 0.078 176.909 176.870 -0.064 0.000 1.013 149 L CA -1.024 53.767 54.840 -0.083 0.000 0.819 149 L CB 1.379 43.295 42.059 -0.238 0.000 1.227 149 L HN 0.260 nan 8.230 nan 0.000 0.417 150 D N 2.344 122.723 120.400 -0.036 0.000 2.433 150 D HA 0.060 4.698 4.640 -0.004 0.000 0.255 150 D C 1.147 177.419 176.300 -0.046 0.000 1.226 150 D CA -0.070 53.914 54.000 -0.027 0.000 1.015 150 D CB 1.519 42.320 40.800 0.002 0.000 1.091 150 D HN 0.541 nan 8.370 nan 0.000 0.527 151 G N -0.019 108.762 108.800 -0.032 0.000 2.556 151 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.220 151 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.220 151 G C 1.571 176.449 174.900 -0.037 0.000 1.156 151 G CA 2.146 47.227 45.100 -0.032 0.000 0.766 151 G HN 0.683 nan 8.290 nan 0.000 0.583 152 A N 0.958 123.759 122.820 -0.033 0.000 1.902 152 A HA 0.289 4.606 4.320 -0.004 0.000 0.217 152 A C 2.837 180.385 177.584 -0.060 0.000 1.181 152 A CA 2.357 54.374 52.037 -0.034 0.000 0.623 152 A CB -0.787 18.201 19.000 -0.020 0.000 0.818 152 A HN 0.935 nan 8.150 nan 0.000 0.443 153 A N -0.434 122.329 122.820 -0.094 0.000 1.930 153 A HA 0.008 4.325 4.320 -0.004 0.000 0.217 153 A C 2.138 179.643 177.584 -0.132 0.000 1.175 153 A CA 1.342 53.272 52.037 -0.178 0.000 0.627 153 A CB -0.528 18.296 19.000 -0.294 0.000 0.815 153 A HN 0.468 nan 8.150 nan 0.000 0.443 154 L N -0.549 120.617 121.223 -0.095 0.000 2.131 154 L HA -0.176 4.161 4.340 -0.004 0.000 0.210 154 L C 1.793 178.677 176.870 0.023 0.000 1.092 154 L CA 1.335 56.151 54.840 -0.040 0.000 0.759 154 L CB -0.513 41.514 42.059 -0.054 0.000 0.903 154 L HN 0.315 nan 8.230 nan 0.000 0.435 155 D N -0.759 119.634 120.400 -0.011 0.000 2.224 155 D HA -0.116 4.521 4.640 -0.004 0.000 0.205 155 D C 2.231 178.525 176.300 -0.011 0.000 0.965 155 D CA 0.865 54.859 54.000 -0.010 0.000 0.852 155 D CB 0.135 40.921 40.800 -0.023 0.000 0.947 155 D HN 0.109 nan 8.370 nan 0.000 0.494 156 V N 0.405 120.310 119.914 -0.015 0.000 2.446 156 V HA -0.132 3.986 4.120 -0.004 0.000 0.244 156 V C 2.026 178.117 176.094 -0.004 0.000 1.039 156 V CA 0.789 63.072 62.300 -0.028 0.000 1.045 156 V CB -0.457 31.331 31.823 -0.058 0.000 0.681 156 V HN 0.059 nan 8.190 nan 0.000 0.459 157 F N 1.758 121.626 119.950 -0.137 0.000 2.026 157 F HA -0.228 4.296 4.527 -0.005 0.000 0.296 157 F C 2.415 178.168 175.800 -0.077 0.000 1.133 157 F CA 1.950 59.883 58.000 -0.113 0.000 1.188 157 F CB -0.692 38.230 39.000 -0.130 0.000 0.968 157 F HN 0.081 nan 8.300 nan 0.000 0.476 158 A N -0.332 122.578 122.820 0.150 0.000 1.927 158 A HA -0.371 3.946 4.320 -0.004 0.000 0.220 158 A C 1.884 179.411 177.584 -0.094 0.000 1.185 158 A CA 2.473 54.522 52.037 0.018 0.000 0.639 158 A CB -1.501 17.524 19.000 0.042 0.000 0.820 158 A HN 0.607 nan 8.150 nan 0.000 0.451 159 D N -1.313 119.037 120.400 -0.083 0.000 2.178 159 D HA -0.112 4.526 4.640 -0.004 0.000 0.202 159 D C 1.721 177.943 176.300 -0.130 0.000 0.974 159 D CA 1.085 55.023 54.000 -0.103 0.000 0.841 159 D CB -0.101 40.651 40.800 -0.079 0.000 0.953 159 D HN 0.288 nan 8.370 nan 0.000 0.478 160 L N -0.041 121.077 121.223 -0.175 0.000 2.005 160 L HA -0.094 4.243 4.340 -0.004 0.000 0.207 160 L C 2.244 178.986 176.870 -0.212 0.000 1.072 160 L CA 1.403 56.124 54.840 -0.199 0.000 0.744 160 L CB -0.800 41.102 42.059 -0.261 0.000 0.895 160 L HN 0.011 nan 8.230 nan 0.000 0.433 161 V N -0.788 118.936 119.914 -0.316 0.000 2.324 161 V HA -0.318 3.800 4.120 -0.004 0.000 0.250 161 V C 2.477 178.511 176.094 -0.101 0.000 1.060 161 V CA 1.856 64.019 62.300 -0.229 0.000 1.042 161 V CB -0.693 30.979 31.823 -0.252 0.000 0.650 161 V HN 0.394 nan 8.190 nan 0.000 0.450 162 V N -0.734 119.127 119.914 -0.089 0.000 2.591 162 V HA -0.163 3.954 4.120 -0.004 0.000 0.249 162 V C 2.334 178.437 176.094 0.016 0.000 1.053 162 V CA 1.741 64.027 62.300 -0.024 0.000 1.068 162 V CB -0.572 31.176 31.823 -0.125 0.000 0.689 162 V HN 0.514 nan 8.190 nan 0.000 0.462 163 K N 0.275 120.649 120.400 -0.044 0.000 2.026 163 K HA -0.179 4.138 4.320 -0.004 0.000 0.208 163 K C 2.230 178.880 176.600 0.083 0.000 1.048 163 K CA 2.010 58.300 56.287 0.005 0.000 0.929 163 K CB -0.264 32.219 32.500 -0.028 0.000 0.713 163 K HN 0.509 nan 8.250 nan 0.000 0.439 164 T N 0.978 115.555 114.554 0.037 0.000 2.622 164 T HA -0.146 4.202 4.350 -0.004 0.000 0.266 164 T C 1.957 176.713 174.700 0.094 0.000 1.047 164 T CA 1.683 63.811 62.100 0.048 0.000 1.159 164 T CB -0.392 68.476 68.868 0.001 0.000 0.863 164 T HN -0.011 nan 8.240 nan 0.000 0.422 165 V N 0.851 120.820 119.914 0.091 0.000 2.252 165 V HA -0.201 3.916 4.120 -0.004 0.000 0.249 165 V C 2.155 178.378 176.094 0.214 0.000 1.056 165 V CA 1.857 64.210 62.300 0.089 0.000 1.022 165 V CB -0.944 30.872 31.823 -0.012 0.000 0.641 165 V HN 0.423 nan 8.190 nan 0.000 0.445 166 F N 0.419 120.422 119.950 0.088 0.000 2.171 166 F HA -0.164 4.360 4.527 -0.005 0.000 0.300 166 F C 2.416 178.275 175.800 0.099 0.000 1.090 166 F CA 1.234 59.310 58.000 0.127 0.000 1.293 166 F CB -0.393 38.669 39.000 0.103 0.000 1.013 166 F HN 0.123 nan 8.300 nan 0.000 0.486 167 A N -1.130 121.844 122.820 0.257 0.000 2.066 167 A HA -0.092 4.226 4.320 -0.004 0.000 0.218 167 A C 2.035 179.685 177.584 0.111 0.000 1.157 167 A CA 1.751 53.887 52.037 0.164 0.000 0.670 167 A CB -0.897 18.177 19.000 0.124 0.000 0.804 167 A HN 0.292 nan 8.150 nan 0.000 0.453 168 T N 0.165 114.782 114.554 0.106 0.000 3.043 168 T HA 0.095 4.443 4.350 -0.004 0.000 0.263 168 T C 1.681 176.418 174.700 0.061 0.000 1.094 168 T CA 0.459 62.607 62.100 0.079 0.000 1.127 168 T CB -0.254 68.665 68.868 0.084 0.000 0.905 168 T HN 0.365 nan 8.240 nan 0.000 0.490 169 L N 1.127 122.385 121.223 0.058 0.000 2.013 169 L HA -0.121 4.217 4.340 -0.004 0.000 0.212 169 L C -0.557 176.310 176.870 -0.005 0.000 1.073 169 L CA 1.705 56.549 54.840 0.007 0.000 0.753 169 L CB -1.493 40.558 42.059 -0.014 0.000 0.890 169 L HN 0.199 nan 8.230 nan 0.000 0.432 170 P HA -0.191 nan 4.420 nan 0.000 0.216 170 P C 1.068 178.371 177.300 0.005 0.000 1.153 170 P CA 1.347 64.455 63.100 0.014 0.000 0.848 170 P CB -0.062 31.655 31.700 0.027 0.000 0.787 171 E N -0.382 119.825 120.200 0.010 0.000 2.418 171 E HA -0.046 4.301 4.350 -0.004 0.000 0.197 171 E C 1.500 178.093 176.600 -0.012 0.000 1.026 171 E CA 0.541 56.944 56.400 0.005 0.000 0.862 171 E CB -0.953 28.756 29.700 0.015 0.000 0.799 171 E HN 0.252 nan 8.360 nan 0.000 0.518 172 L N 0.613 121.819 121.223 -0.029 0.000 2.591 172 L HA 0.220 4.557 4.340 -0.004 0.000 0.228 172 L C 0.567 177.384 176.870 -0.088 0.000 1.133 172 L CA 0.140 54.938 54.840 -0.071 0.000 0.880 172 L CB 0.067 42.055 42.059 -0.119 0.000 1.033 172 L HN 0.156 nan 8.230 nan 0.000 0.450 173 I N 0.774 121.311 120.570 -0.054 0.000 2.405 173 I HA 0.363 4.530 4.170 -0.004 0.000 0.280 173 I C 0.257 176.363 176.117 -0.018 0.000 1.027 173 I CA -0.014 61.261 61.300 -0.041 0.000 1.161 173 I CB 0.727 38.713 38.000 -0.023 0.000 1.300 173 I HN 0.240 nan 8.210 nan 0.000 0.463 184 L N 1.061 122.308 121.223 0.040 0.000 3.288 184 L HA 0.947 5.284 4.340 -0.004 0.000 0.293 184 L C 1.361 178.253 176.870 0.036 0.000 1.294 184 L CA 0.906 55.775 54.840 0.048 0.000 1.006 184 L CB -1.125 40.960 42.059 0.043 0.000 1.407 184 L HN 1.691 nan 8.230 nan 0.000 0.592 185 M N -0.490 119.128 119.600 0.030 0.000 2.243 185 M HA 0.532 5.009 4.480 -0.004 0.000 0.341 185 M C 0.013 176.328 176.300 0.025 0.000 1.130 185 M CA -0.947 54.365 55.300 0.021 0.000 1.162 185 M CB -0.827 31.781 32.600 0.013 0.000 1.497 185 M HN 0.306 nan 8.290 nan 0.000 0.456 186 P HA -0.264 nan 4.420 nan 0.000 0.216 186 P C 1.610 178.929 177.300 0.030 0.000 1.167 186 P CA 2.937 66.049 63.100 0.020 0.000 0.914 186 P CB -0.206 31.494 31.700 0.001 0.000 0.793 187 A N 0.532 123.365 122.820 0.020 0.000 1.873 187 A HA -0.185 4.132 4.320 -0.004 0.000 0.218 187 A C 2.581 180.187 177.584 0.036 0.000 1.193 187 A CA 3.075 55.128 52.037 0.026 0.000 0.629 187 A CB -1.687 17.320 19.000 0.012 0.000 0.826 187 A HN 0.285 nan 8.150 nan 0.000 0.447 188 A N -0.635 122.204 122.820 0.033 0.000 1.898 188 A HA -0.143 4.174 4.320 -0.004 0.000 0.216 188 A C 2.128 179.762 177.584 0.085 0.000 1.181 188 A CA 2.105 54.164 52.037 0.038 0.000 0.620 188 A CB -0.455 18.561 19.000 0.027 0.000 0.819 188 A HN 0.601 nan 8.150 nan 0.000 0.442 189 K N -0.555 119.899 120.400 0.090 0.000 1.985 189 K HA -0.098 4.220 4.320 -0.004 0.000 0.210 189 K C 1.868 178.533 176.600 0.107 0.000 1.047 189 K CA 1.527 57.880 56.287 0.111 0.000 0.932 189 K CB -0.267 32.279 32.500 0.075 0.000 0.716 189 K HN 0.315 nan 8.250 nan 0.000 0.439 190 I N 1.524 122.142 120.570 0.081 0.000 2.264 190 I HA -0.246 3.922 4.170 -0.004 0.000 0.248 190 I C 1.687 177.848 176.117 0.074 0.000 1.111 190 I CA 1.684 63.029 61.300 0.075 0.000 1.382 190 I CB -0.762 37.282 38.000 0.073 0.000 1.060 190 I HN 0.373 nan 8.210 nan 0.000 0.418 191 T N -1.135 113.462 114.554 0.071 0.000 2.737 191 T HA -0.213 4.134 4.350 -0.004 0.000 0.265 191 T C 1.830 176.568 174.700 0.063 0.000 1.038 191 T CA 1.429 63.559 62.100 0.051 0.000 1.144 191 T CB -0.456 68.427 68.868 0.026 0.000 0.866 191 T HN 0.495 nan 8.240 nan 0.000 0.434 192 H N 0.767 119.804 119.070 -0.055 0.000 2.319 192 H HA -0.092 4.461 4.556 -0.004 0.000 0.299 192 H C 2.553 177.804 175.328 -0.129 0.000 1.092 192 H CA 1.327 57.288 56.048 -0.145 0.000 1.302 192 H CB 0.143 29.846 29.762 -0.098 0.000 1.373 192 H HN 0.368 nan 8.280 nan 0.000 0.497 193 Q N 0.121 120.004 119.800 0.139 0.000 2.084 193 Q HA -0.150 4.187 4.340 -0.004 0.000 0.202 193 Q C 2.573 178.672 176.000 0.165 0.000 0.978 193 Q CA 1.405 57.325 55.803 0.196 0.000 0.844 193 Q CB 0.081 28.900 28.738 0.134 0.000 0.898 193 Q HN 0.512 nan 8.270 nan 0.000 0.426 194 L N -0.047 121.230 121.223 0.091 0.000 2.141 194 L HA -0.171 4.167 4.340 -0.004 0.000 0.209 194 L C 2.572 179.491 176.870 0.082 0.000 1.094 194 L CA 0.916 55.794 54.840 0.063 0.000 0.763 194 L CB -0.299 41.778 42.059 0.031 0.000 0.908 194 L HN 0.156 nan 8.230 nan 0.000 0.437 195 R N -0.387 120.143 120.500 0.049 0.000 2.083 195 R HA -0.200 4.137 4.340 -0.004 0.000 0.237 195 R C 2.347 178.701 176.300 0.089 0.000 1.137 195 R CA 1.755 57.869 56.100 0.024 0.000 0.951 195 R CB -0.279 29.977 30.300 -0.072 0.000 0.851 195 R HN 0.102 nan 8.270 nan 0.000 0.434 196 F N 0.856 120.870 119.950 0.106 0.000 2.087 196 F HA -0.259 4.265 4.527 -0.005 0.000 0.299 196 F C 2.193 178.050 175.800 0.094 0.000 1.100 196 F CA 1.461 59.511 58.000 0.083 0.000 1.226 196 F CB -0.508 38.513 39.000 0.035 0.000 0.983 196 F HN 0.048 nan 8.300 nan 0.000 0.479 197 I N -1.156 119.577 120.570 0.271 0.000 2.179 197 I HA -0.340 3.827 4.170 -0.004 0.000 0.242 197 I C 2.421 178.721 176.117 0.305 0.000 1.088 197 I CA 0.894 62.301 61.300 0.178 0.000 1.357 197 I CB -0.427 37.566 38.000 -0.012 0.000 1.051 197 I HN 0.067 nan 8.210 nan 0.000 0.409 198 M N 0.508 120.278 119.600 0.284 0.000 2.065 198 M HA -0.219 4.258 4.480 -0.004 0.000 0.259 198 M C 2.531 179.012 176.300 0.301 0.000 1.071 198 M CA 2.011 57.512 55.300 0.334 0.000 1.109 198 M CB -1.243 31.483 32.600 0.209 0.000 1.313 198 M HN 0.182 nan 8.290 nan 0.000 0.408 199 I N 0.164 120.894 120.570 0.266 0.000 2.143 199 I HA -0.309 3.858 4.170 -0.004 0.000 0.245 199 I C 2.588 178.938 176.117 0.388 0.000 1.068 199 I CA 1.700 63.189 61.300 0.315 0.000 1.326 199 I CB -1.141 36.990 38.000 0.219 0.000 1.028 199 I HN 0.413 nan 8.210 nan 0.000 0.412 200 G N 0.398 109.401 108.800 0.339 0.000 2.553 200 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.218 200 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.218 200 G C 1.711 176.852 174.900 0.402 0.000 1.195 200 G CA 1.034 46.346 45.100 0.354 0.000 0.779 200 G HN 0.526 nan 8.290 nan 0.000 0.577 201 G N 0.623 109.662 108.800 0.397 0.000 2.469 201 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.219 201 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.219 201 G C 1.871 176.834 174.900 0.104 0.000 1.150 201 G CA 1.313 46.484 45.100 0.118 0.000 0.763 201 G HN 0.392 nan 8.290 nan 0.000 0.561 202 K N 0.082 120.581 120.400 0.165 0.000 2.103 202 K HA -0.024 4.294 4.320 -0.004 0.000 0.204 202 K C 1.550 178.186 176.600 0.061 0.000 1.052 202 K CA 0.863 57.193 56.287 0.071 0.000 0.945 202 K CB -0.222 32.267 32.500 -0.019 0.000 0.722 202 K HN 0.464 nan 8.250 nan 0.000 0.443 203 H N -1.505 117.684 119.070 0.199 0.000 2.519 203 H HA 0.070 4.624 4.556 -0.004 0.000 0.289 203 H C 0.128 175.535 175.328 0.131 0.000 1.040 203 H CA -0.585 55.546 56.048 0.139 0.000 1.165 203 H CB -0.145 29.675 29.762 0.098 0.000 1.462 203 H HN 0.201 nan 8.280 nan 0.000 0.555 204 W N 1.667 123.024 121.300 0.094 0.000 2.112 204 W HA 0.357 5.014 4.660 -0.004 0.000 0.349 204 W C 0.007 176.482 176.519 -0.073 0.000 1.289 204 W CA 1.701 59.068 57.345 0.036 0.000 1.256 204 W CB 0.210 29.699 29.460 0.049 0.000 1.148 204 W HN 0.393 nan 8.180 nan 0.000 0.590 205 H N 0.000 118.586 119.070 -0.807 0.000 2.539 205 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 205 H CA 0.000 55.745 56.048 -0.506 0.000 1.023 205 H CB 0.000 29.548 29.762 -0.357 0.000 1.292 205 H HN 0.000 nan 8.280 nan 0.000 0.496