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 2ntm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLGRILAVG RNSNGSFVAY RVSSRSFPNR TTSIQEERVA VVPVEGHERD DATA SEQUENCE VFRNPYIAYN CIRIVGDTAV VSNGSHTDTI ADKVALGMNL RDAIGLSLLA DATA SEQUENCE MDYEKDELNT PRIAAAINGS EAFIGIVTAD GLMVSRVPEE TPVYISTYEQ DATA SEQUENCE TEPAATEFKA GSPEEAAEFI LKGGEFAAFT HPVTAAAAFN DGEGWNLATR DATA SEQUENCE EM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.484 176.300 0.307 0.000 1.140 1 M CA 0.000 55.433 55.300 0.222 0.000 0.988 1 M CB 0.000 32.708 32.600 0.179 0.000 1.302 2 Y N 2.670 123.054 120.300 0.141 0.000 2.402 2 Y HA 0.621 5.169 4.550 -0.003 0.000 0.332 2 Y C 0.253 176.248 175.900 0.159 0.000 0.960 2 Y CA -0.673 57.536 58.100 0.182 0.000 1.228 2 Y CB 0.630 39.206 38.460 0.194 0.000 1.120 2 Y HN 0.165 nan 8.280 nan 0.000 0.491 3 L N 6.030 127.163 121.223 -0.150 0.000 2.592 3 L HA 0.325 4.663 4.340 -0.003 0.000 0.227 3 L C 1.439 178.136 176.870 -0.288 0.000 1.127 3 L CA 0.339 55.046 54.840 -0.222 0.000 0.884 3 L CB -0.848 41.031 42.059 -0.300 0.000 1.065 3 L HN 1.012 nan 8.230 nan 0.000 0.457 4 G N 1.140 109.529 108.800 -0.686 0.000 2.550 4 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.277 4 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.277 4 G C -0.138 174.676 174.900 -0.144 0.000 1.190 4 G CA -0.235 44.631 45.100 -0.389 0.000 0.971 4 G HN 0.278 nan 8.290 nan 0.000 0.559 5 R N 0.186 120.612 120.500 -0.123 0.000 2.438 5 R HA 0.677 5.016 4.340 -0.003 0.000 0.287 5 R C 0.349 176.606 176.300 -0.072 0.000 1.077 5 R CA 0.108 56.156 56.100 -0.085 0.000 1.034 5 R CB 0.296 30.622 30.300 0.043 0.000 0.993 5 R HN 0.544 nan 8.270 nan 0.000 0.459 6 I N 4.064 124.583 120.570 -0.085 0.000 2.569 6 I HA 0.471 4.640 4.170 -0.003 0.000 0.296 6 I C -0.872 175.323 176.117 0.129 0.000 1.028 6 I CA -1.376 59.968 61.300 0.073 0.000 1.082 6 I CB 1.573 39.676 38.000 0.173 0.000 1.264 6 I HN 0.340 nan 8.210 nan 0.000 0.429 7 L N 3.375 124.756 121.223 0.264 0.000 2.350 7 L HA 1.106 5.444 4.340 -0.003 0.000 0.260 7 L C -0.827 176.216 176.870 0.288 0.000 1.015 7 L CA -0.640 54.380 54.840 0.299 0.000 0.821 7 L CB 1.913 44.153 42.059 0.303 0.000 1.370 7 L HN 0.692 nan 8.230 nan 0.000 0.416 8 A N 1.091 124.043 122.820 0.220 0.000 2.539 8 A HA 0.936 5.255 4.320 -0.003 0.000 0.296 8 A C -1.462 176.133 177.584 0.019 0.000 1.073 8 A CA -0.340 51.820 52.037 0.205 0.000 0.700 8 A CB 2.007 21.134 19.000 0.211 0.000 1.296 8 A HN 1.664 nan 8.150 nan 0.000 0.405 9 V N 0.161 119.991 119.914 -0.139 0.000 3.120 9 V HA 0.932 5.050 4.120 -0.003 0.000 0.303 9 V C -0.029 175.688 176.094 -0.628 0.000 1.238 9 V CA 0.917 62.928 62.300 -0.481 0.000 1.008 9 V CB 2.022 33.691 31.823 -0.257 0.000 1.064 9 V HN 2.731 nan 8.190 nan 0.000 0.434 10 G N 4.561 112.793 108.800 -0.947 0.000 2.362 10 G HA2 0.322 4.280 3.960 -0.003 0.000 0.288 10 G HA3 0.322 4.280 3.960 -0.003 0.000 0.288 10 G C -1.724 172.835 174.900 -0.569 0.000 1.305 10 G CA -0.686 44.071 45.100 -0.572 0.000 0.910 10 G HN 0.909 nan 8.290 nan 0.000 0.518 11 R N 0.120 120.552 120.500 -0.113 0.000 2.807 11 R HA 0.726 5.064 4.340 -0.003 0.000 0.276 11 R C -0.411 176.021 176.300 0.220 0.000 0.979 11 R CA -0.924 55.205 56.100 0.049 0.000 0.928 11 R CB 2.031 32.322 30.300 -0.016 0.000 1.191 11 R HN 0.844 nan 8.270 nan 0.000 0.471 12 N N -1.429 117.428 118.700 0.261 0.000 3.102 12 N HA 0.059 4.797 4.740 -0.003 0.000 0.299 12 N C 0.333 175.940 175.510 0.161 0.000 1.482 12 N CA -0.794 52.395 53.050 0.231 0.000 0.785 12 N CB 0.422 39.081 38.487 0.285 0.000 1.680 12 N HN 0.420 nan 8.380 nan 0.000 0.594 13 S N -1.051 114.724 115.700 0.125 0.000 2.465 13 S HA -0.131 4.337 4.470 -0.003 0.000 0.241 13 S C 0.367 175.033 174.600 0.111 0.000 1.000 13 S CA 0.879 59.134 58.200 0.091 0.000 0.964 13 S CB -0.719 62.518 63.200 0.062 0.000 0.763 13 S HN 0.570 nan 8.310 nan 0.000 0.512 14 N N 1.231 120.045 118.700 0.191 0.000 2.254 14 N HA 0.355 5.093 4.740 -0.003 0.000 0.190 14 N C 0.852 176.587 175.510 0.375 0.000 1.107 14 N CA 0.778 53.989 53.050 0.269 0.000 0.869 14 N CB 1.128 39.773 38.487 0.264 0.000 0.983 14 N HN 0.639 nan 8.380 nan 0.000 0.487 15 G N -0.291 108.620 108.800 0.184 0.000 2.357 15 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.289 15 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.289 15 G C -1.549 173.118 174.900 -0.388 0.000 1.302 15 G CA -0.747 44.238 45.100 -0.192 0.000 0.936 15 G HN 0.007 nan 8.290 nan 0.000 0.513 16 S N -0.396 114.948 115.700 -0.592 0.000 2.578 16 S HA 0.901 5.369 4.470 -0.003 0.000 0.283 16 S C -0.539 173.830 174.600 -0.384 0.000 1.195 16 S CA 0.121 58.099 58.200 -0.368 0.000 1.050 16 S CB 0.896 63.987 63.200 -0.182 0.000 1.012 16 S HN 1.499 nan 8.310 nan 0.000 0.511 17 F N -0.086 119.821 119.950 -0.072 0.000 2.741 17 F HA 0.814 5.339 4.527 -0.002 0.000 0.313 17 F C -1.350 174.520 175.800 0.116 0.000 1.153 17 F CA -1.347 56.739 58.000 0.143 0.000 0.931 17 F CB 0.846 39.944 39.000 0.164 0.000 1.335 17 F HN 0.465 nan 8.300 nan 0.000 0.460 18 V N -0.885 119.216 119.914 0.311 0.000 2.971 18 V HA 1.027 5.145 4.120 -0.003 0.000 0.309 18 V C -1.128 175.178 176.094 0.354 0.000 1.130 18 V CA -0.573 61.800 62.300 0.122 0.000 0.964 18 V CB 0.856 32.654 31.823 -0.041 0.000 1.029 18 V HN 1.903 nan 8.190 nan 0.000 0.427 19 A N 2.731 125.723 122.820 0.285 0.000 2.515 19 A HA 0.950 5.268 4.320 -0.003 0.000 0.298 19 A C -1.835 175.924 177.584 0.291 0.000 1.059 19 A CA -0.679 51.536 52.037 0.296 0.000 0.698 19 A CB 2.064 21.253 19.000 0.316 0.000 1.289 19 A HN 1.759 nan 8.150 nan 0.000 0.404 20 Y N 0.798 121.161 120.300 0.105 0.000 2.562 20 Y HA 0.784 5.332 4.550 -0.003 0.000 0.345 20 Y C -0.452 175.495 175.900 0.078 0.000 1.045 20 Y CA -0.914 57.239 58.100 0.087 0.000 1.028 20 Y CB 1.786 40.299 38.460 0.089 0.000 1.297 20 Y HN 0.857 nan 8.280 nan 0.000 0.463 21 R N 4.446 124.566 120.500 -0.633 0.000 2.523 21 R HA 0.545 4.883 4.340 -0.003 0.000 0.278 21 R C -2.314 173.656 176.300 -0.551 0.000 1.150 21 R CA -0.512 55.337 56.100 -0.417 0.000 0.987 21 R CB 1.262 31.462 30.300 -0.166 0.000 1.232 21 R HN 0.579 nan 8.270 nan 0.000 0.424 22 V N 2.685 122.392 119.914 -0.346 0.000 2.775 22 V HA 0.373 4.491 4.120 -0.003 0.000 0.299 22 V C -0.003 176.106 176.094 0.025 0.000 1.062 22 V CA -0.026 62.196 62.300 -0.130 0.000 1.063 22 V CB 1.685 33.530 31.823 0.036 0.000 0.994 22 V HN 0.800 nan 8.190 nan 0.000 0.483 23 S N 2.495 118.273 115.700 0.130 0.000 2.776 23 S HA 0.519 4.987 4.470 -0.003 0.000 0.284 23 S C -0.574 174.284 174.600 0.430 0.000 1.160 23 S CA -0.460 57.916 58.200 0.293 0.000 1.051 23 S CB 1.601 64.988 63.200 0.312 0.000 1.037 23 S HN 0.791 nan 8.310 nan 0.000 0.485 24 S N 1.776 117.694 115.700 0.363 0.000 2.570 24 S HA 0.572 5.040 4.470 -0.003 0.000 0.286 24 S C 0.542 175.163 174.600 0.034 0.000 1.099 24 S CA -0.729 57.650 58.200 0.299 0.000 0.913 24 S CB 1.314 64.676 63.200 0.269 0.000 1.085 24 S HN 0.686 nan 8.310 nan 0.000 0.480 25 R N 0.916 121.351 120.500 -0.108 0.000 2.072 25 R HA 0.122 4.460 4.340 -0.003 0.000 0.214 25 R C 1.659 177.844 176.300 -0.191 0.000 1.168 25 R CA 1.119 56.971 56.100 -0.413 0.000 1.020 25 R CB -0.351 29.652 30.300 -0.494 0.000 0.914 25 R HN 0.704 nan 8.270 nan 0.000 0.449 26 S N -0.458 115.196 115.700 -0.076 0.000 2.577 26 S HA 0.209 4.677 4.470 -0.003 0.000 0.219 26 S C 0.036 174.318 174.600 -0.530 0.000 0.962 26 S CA -0.279 57.779 58.200 -0.238 0.000 0.921 26 S CB 0.222 63.278 63.200 -0.241 0.000 0.789 26 S HN 0.121 nan 8.310 nan 0.000 0.497 27 F N 1.127 121.081 119.950 0.007 0.000 2.766 27 F HA 0.409 4.934 4.527 -0.003 0.000 0.355 27 F C -2.653 173.145 175.800 -0.002 0.000 1.434 27 F CA -1.690 56.314 58.000 0.007 0.000 1.139 27 F CB 1.770 40.802 39.000 0.052 0.000 1.816 27 F HN 0.012 nan 8.300 nan 0.000 0.600 28 P HA 0.041 nan 4.420 nan 0.000 0.245 28 P C -0.249 177.050 177.300 -0.002 0.000 1.203 28 P CA 0.616 63.743 63.100 0.045 0.000 0.792 28 P CB 0.134 31.844 31.700 0.017 0.000 0.997 29 N N 1.065 119.713 118.700 -0.087 0.000 3.127 29 N HA 0.114 4.852 4.740 -0.003 0.000 0.317 29 N C 0.023 175.505 175.510 -0.046 0.000 1.242 29 N CA 0.016 52.948 53.050 -0.196 0.000 1.203 29 N CB -0.265 37.771 38.487 -0.751 0.000 1.462 29 N HN 0.082 nan 8.380 nan 0.000 0.546 30 R N -0.302 120.207 120.500 0.016 0.000 2.739 30 R HA 0.565 4.904 4.340 -0.003 0.000 0.271 30 R C -0.851 175.469 176.300 0.033 0.000 1.010 30 R CA -0.728 55.393 56.100 0.036 0.000 0.897 30 R CB 2.282 32.611 30.300 0.050 0.000 1.236 30 R HN 0.090 nan 8.270 nan 0.000 0.466 31 T N -0.404 114.165 114.554 0.024 0.000 2.762 31 T HA 0.403 4.751 4.350 -0.003 0.000 0.301 31 T C -1.407 173.301 174.700 0.012 0.000 1.299 31 T CA -0.525 61.590 62.100 0.026 0.000 1.005 31 T CB 1.801 70.687 68.868 0.031 0.000 1.377 31 T HN 0.648 nan 8.240 nan 0.000 0.504 32 T N 0.456 115.025 114.554 0.025 0.000 2.758 32 T HA 0.628 4.976 4.350 -0.003 0.000 0.285 32 T C -0.201 174.512 174.700 0.023 0.000 0.981 32 T CA -0.686 61.428 62.100 0.025 0.000 0.965 32 T CB 1.153 70.057 68.868 0.060 0.000 0.927 32 T HN 0.552 nan 8.240 nan 0.000 0.448 33 S N 4.259 119.964 115.700 0.008 0.000 2.448 33 S HA 0.488 4.956 4.470 -0.003 0.000 0.320 33 S C 0.058 174.666 174.600 0.014 0.000 1.071 33 S CA -0.966 57.241 58.200 0.012 0.000 1.113 33 S CB -0.288 62.914 63.200 0.004 0.000 0.972 33 S HN 0.695 nan 8.310 nan 0.000 0.465 34 I N 5.060 125.645 120.570 0.025 0.000 2.556 34 I HA 0.236 4.405 4.170 -0.003 0.000 0.284 34 I C 0.580 176.710 176.117 0.022 0.000 1.114 34 I CA -0.142 61.175 61.300 0.029 0.000 1.418 34 I CB 0.624 38.649 38.000 0.041 0.000 1.394 34 I HN 0.583 nan 8.210 nan 0.000 0.552 35 Q N 4.023 123.833 119.800 0.018 0.000 2.892 35 Q HA 0.303 4.641 4.340 -0.003 0.000 0.307 35 Q C -0.806 175.205 176.000 0.018 0.000 1.039 35 Q CA -0.938 54.873 55.803 0.014 0.000 0.792 35 Q CB 0.971 29.712 28.738 0.004 0.000 1.504 35 Q HN 0.525 nan 8.270 nan 0.000 0.487 36 E N 1.558 121.767 120.200 0.015 0.000 2.383 36 E HA -0.074 4.275 4.350 -0.003 0.000 0.257 36 E C -0.421 176.188 176.600 0.015 0.000 1.079 36 E CA 0.399 56.809 56.400 0.018 0.000 0.934 36 E CB 0.131 29.839 29.700 0.014 0.000 0.978 36 E HN 0.359 nan 8.360 nan 0.000 0.462 37 E N 1.434 121.649 120.200 0.026 0.000 3.496 37 E HA -0.262 4.086 4.350 -0.003 0.000 0.300 37 E C -0.525 176.075 176.600 0.000 0.000 0.877 37 E CA 1.521 57.933 56.400 0.021 0.000 1.050 37 E CB -1.565 28.140 29.700 0.009 0.000 1.532 37 E HN 0.808 nan 8.360 nan 0.000 0.447 38 R N -2.487 118.015 120.500 0.004 0.000 2.733 38 R HA 0.716 5.054 4.340 -0.003 0.000 0.272 38 R C -1.010 175.289 176.300 -0.000 0.000 1.029 38 R CA -0.985 55.108 56.100 -0.013 0.000 0.888 38 R CB 1.427 31.711 30.300 -0.028 0.000 1.251 38 R HN -0.101 nan 8.270 nan 0.000 0.464 39 V N 0.701 120.608 119.914 -0.011 0.000 2.525 39 V HA 0.759 4.877 4.120 -0.003 0.000 0.299 39 V C -0.493 175.584 176.094 -0.029 0.000 1.034 39 V CA -0.535 61.765 62.300 0.001 0.000 0.863 39 V CB 1.450 33.293 31.823 0.034 0.000 0.999 39 V HN 0.970 nan 8.190 nan 0.000 0.423 40 A N 4.346 127.143 122.820 -0.039 0.000 2.312 40 A HA 0.856 5.175 4.320 -0.003 0.000 0.328 40 A C -0.574 176.937 177.584 -0.123 0.000 1.158 40 A CA -0.578 51.406 52.037 -0.088 0.000 0.821 40 A CB 1.566 20.523 19.000 -0.073 0.000 1.170 40 A HN 0.669 nan 8.150 nan 0.000 0.490 41 V N 3.024 122.774 119.914 -0.273 0.000 2.333 41 V HA 0.471 4.589 4.120 -0.003 0.000 0.274 41 V C 0.028 175.963 176.094 -0.266 0.000 1.028 41 V CA -0.099 62.019 62.300 -0.302 0.000 0.851 41 V CB 0.591 32.051 31.823 -0.604 0.000 1.000 41 V HN 0.932 nan 8.190 nan 0.000 0.456 42 V N 4.044 123.884 119.914 -0.123 0.000 3.074 42 V HA 0.780 4.899 4.120 -0.003 0.000 0.314 42 V C -2.882 173.206 176.094 -0.010 0.000 1.117 42 V CA -3.058 59.199 62.300 -0.071 0.000 1.014 42 V CB 2.169 33.969 31.823 -0.039 0.000 1.057 42 V HN 0.561 nan 8.190 nan 0.000 0.438 43 P HA 0.249 nan 4.420 nan 0.000 0.269 43 P C -0.427 176.935 177.300 0.103 0.000 1.209 43 P CA 0.012 63.166 63.100 0.090 0.000 0.776 43 P CB 0.608 32.391 31.700 0.139 0.000 0.876 44 V N 3.018 123.013 119.914 0.134 0.000 2.732 44 V HA 0.045 4.164 4.120 -0.003 0.000 0.297 44 V C 0.833 177.040 176.094 0.190 0.000 1.060 44 V CA -0.495 61.890 62.300 0.142 0.000 1.038 44 V CB 0.102 32.011 31.823 0.143 0.000 1.003 44 V HN 0.527 nan 8.190 nan 0.000 0.481 45 E N 2.712 122.983 120.200 0.117 0.000 2.975 45 E HA -0.043 4.305 4.350 -0.003 0.000 0.269 45 E C 1.275 177.903 176.600 0.048 0.000 0.905 45 E CA 1.351 57.796 56.400 0.076 0.000 0.967 45 E CB -0.105 29.625 29.700 0.050 0.000 0.925 45 E HN 1.164 nan 8.360 nan 0.000 0.507 46 G N 3.297 112.088 108.800 -0.015 0.000 2.159 46 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.256 46 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.256 46 G C 0.486 175.179 174.900 -0.345 0.000 0.977 46 G CA 0.375 45.383 45.100 -0.154 0.000 0.652 46 G HN 0.652 nan 8.290 nan 0.000 0.531 47 H N -0.712 118.399 119.070 0.068 0.000 3.230 47 H HA 0.201 4.756 4.556 -0.003 0.000 0.259 47 H C 1.927 177.327 175.328 0.119 0.000 1.195 47 H CA 0.501 56.604 56.048 0.093 0.000 1.112 47 H CB 0.581 30.401 29.762 0.096 0.000 1.638 47 H HN 0.455 nan 8.280 nan 0.000 0.624 48 E N 1.379 121.685 120.200 0.177 0.000 2.169 48 E HA -0.207 4.141 4.350 -0.003 0.000 0.202 48 E C 2.016 178.786 176.600 0.282 0.000 1.016 48 E CA 1.234 57.748 56.400 0.190 0.000 0.817 48 E CB -0.043 29.748 29.700 0.152 0.000 0.736 48 E HN 0.360 nan 8.360 nan 0.000 0.462 49 R N 0.569 121.220 120.500 0.252 0.000 2.127 49 R HA -0.148 4.190 4.340 -0.003 0.000 0.238 49 R C 1.616 178.162 176.300 0.410 0.000 1.134 49 R CA 1.259 57.552 56.100 0.321 0.000 0.975 49 R CB -0.295 30.090 30.300 0.142 0.000 0.865 49 R HN 0.258 nan 8.270 nan 0.000 0.447 50 D N 0.483 121.079 120.400 0.328 0.000 2.170 50 D HA -0.179 4.459 4.640 -0.003 0.000 0.193 50 D C 1.880 178.295 176.300 0.192 0.000 1.004 50 D CA 1.291 55.487 54.000 0.327 0.000 0.860 50 D CB -0.288 40.732 40.800 0.366 0.000 0.931 50 D HN 0.037 nan 8.370 nan 0.000 0.448 51 V N 0.500 120.465 119.914 0.086 0.000 2.527 51 V HA -0.254 3.864 4.120 -0.003 0.000 0.255 51 V C 1.849 177.767 176.094 -0.293 0.000 1.081 51 V CA 1.375 63.568 62.300 -0.178 0.000 1.092 51 V CB -0.566 31.052 31.823 -0.342 0.000 0.673 51 V HN 0.132 nan 8.190 nan 0.000 0.470 52 F N -0.555 119.406 119.950 0.018 0.000 2.797 52 F HA 0.170 4.695 4.527 -0.003 0.000 0.302 52 F C 2.186 177.998 175.800 0.019 0.000 1.130 52 F CA 0.392 58.397 58.000 0.009 0.000 1.387 52 F CB -0.202 38.810 39.000 0.019 0.000 1.107 52 F HN 0.000 nan 8.300 nan 0.000 0.577 53 R N -0.808 119.804 120.500 0.186 0.000 2.307 53 R HA 0.153 4.491 4.340 -0.003 0.000 0.200 53 R C 0.033 176.379 176.300 0.078 0.000 0.893 53 R CA 0.136 56.336 56.100 0.165 0.000 1.042 53 R CB 0.278 30.726 30.300 0.247 0.000 1.059 53 R HN -0.025 nan 8.270 nan 0.000 0.530 54 N N 0.351 119.019 118.700 -0.053 0.000 2.519 54 N HA 0.115 4.854 4.740 -0.003 0.000 0.291 54 N C -2.528 172.822 175.510 -0.267 0.000 1.107 54 N CA -1.621 51.319 53.050 -0.184 0.000 0.904 54 N CB 2.249 40.494 38.487 -0.404 0.000 1.500 54 N HN -0.211 nan 8.380 nan 0.000 0.510 55 P HA 0.098 nan 4.420 nan 0.000 0.249 55 P C 0.019 177.031 177.300 -0.479 0.000 1.229 55 P CA 0.519 63.345 63.100 -0.457 0.000 0.788 55 P CB -0.055 31.319 31.700 -0.543 0.000 1.072 56 Y N -0.078 120.185 120.300 -0.061 0.000 2.507 56 Y HA 0.246 4.794 4.550 -0.003 0.000 0.254 56 Y C 2.272 178.227 175.900 0.092 0.000 1.171 56 Y CA -0.502 57.590 58.100 -0.013 0.000 1.238 56 Y CB -0.165 38.278 38.460 -0.028 0.000 1.148 56 Y HN -0.106 nan 8.280 nan 0.000 0.525 57 I N -2.335 118.300 120.570 0.108 0.000 2.731 57 I HA 0.328 4.496 4.170 -0.003 0.000 0.260 57 I C 1.025 177.209 176.117 0.112 0.000 1.138 57 I CA 0.002 61.376 61.300 0.122 0.000 1.461 57 I CB -0.093 37.803 38.000 -0.174 0.000 1.128 57 I HN -0.029 nan 8.210 nan 0.000 0.438 58 A N 1.420 124.269 122.820 0.048 0.000 2.290 58 A HA 0.721 5.039 4.320 -0.003 0.000 0.310 58 A C -0.961 176.642 177.584 0.032 0.000 1.202 58 A CA -0.236 51.735 52.037 -0.111 0.000 0.837 58 A CB 0.132 19.073 19.000 -0.098 0.000 1.139 58 A HN 0.569 nan 8.150 nan 0.000 0.509 59 Y N -0.546 119.731 120.300 -0.037 0.000 2.786 59 Y HA 0.357 4.905 4.550 -0.003 0.000 0.365 59 Y C -1.035 174.813 175.900 -0.086 0.000 1.171 59 Y CA -1.673 56.387 58.100 -0.066 0.000 1.214 59 Y CB 0.285 38.701 38.460 -0.073 0.000 1.411 59 Y HN 0.484 nan 8.280 nan 0.000 0.485 60 N N 1.101 119.837 118.700 0.060 0.000 2.497 60 N HA 0.238 4.976 4.740 -0.003 0.000 0.271 60 N C 0.492 176.004 175.510 0.002 0.000 1.142 60 N CA 0.341 53.378 53.050 -0.022 0.000 0.965 60 N CB 1.525 39.986 38.487 -0.042 0.000 1.077 60 N HN 0.971 nan 8.380 nan 0.000 0.462 61 C N 1.186 120.432 119.300 -0.089 0.000 2.926 61 C HA 0.524 4.983 4.460 -0.003 0.000 0.272 61 C C 0.611 175.426 174.990 -0.292 0.000 1.249 61 C CA -0.508 58.340 59.018 -0.284 0.000 1.691 61 C CB -0.949 26.503 27.740 -0.480 0.000 1.983 61 C HN 0.576 nan 8.230 nan 0.000 0.615 62 I N 1.409 121.885 120.570 -0.157 0.000 2.610 62 I HA 0.455 4.624 4.170 -0.003 0.000 0.289 62 I C -1.069 174.980 176.117 -0.113 0.000 1.163 62 I CA -0.364 60.858 61.300 -0.130 0.000 1.044 62 I CB 1.484 39.447 38.000 -0.062 0.000 1.251 62 I HN 0.036 nan 8.210 nan 0.000 0.424 63 R N 5.950 126.363 120.500 -0.144 0.000 2.599 63 R HA 0.633 4.971 4.340 -0.003 0.000 0.295 63 R C -1.202 174.991 176.300 -0.178 0.000 0.963 63 R CA -0.939 55.084 56.100 -0.128 0.000 0.883 63 R CB 2.743 32.973 30.300 -0.116 0.000 1.171 63 R HN 0.409 nan 8.270 nan 0.000 0.450 64 I N 4.068 124.551 120.570 -0.145 0.000 2.378 64 I HA 0.302 4.470 4.170 -0.003 0.000 0.291 64 I C 0.057 176.106 176.117 -0.114 0.000 0.992 64 I CA -0.902 60.281 61.300 -0.194 0.000 1.154 64 I CB 1.682 39.620 38.000 -0.103 0.000 1.315 64 I HN 0.259 nan 8.210 nan 0.000 0.448 65 V N 3.396 123.233 119.914 -0.129 0.000 2.419 65 V HA 0.902 5.020 4.120 -0.003 0.000 0.287 65 V C 0.486 176.560 176.094 -0.033 0.000 1.017 65 V CA 0.040 62.302 62.300 -0.064 0.000 0.844 65 V CB 0.625 32.407 31.823 -0.068 0.000 1.011 65 V HN 1.074 nan 8.190 nan 0.000 0.429 66 G N 5.205 114.015 108.800 0.016 0.000 2.596 66 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.304 66 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.304 66 G C 0.492 175.465 174.900 0.123 0.000 1.189 66 G CA 0.925 46.059 45.100 0.055 0.000 0.986 66 G HN 1.384 nan 8.290 nan 0.000 0.548 67 D N 0.570 121.048 120.400 0.130 0.000 2.339 67 D HA 0.208 4.847 4.640 -0.003 0.000 0.217 67 D C 0.803 177.252 176.300 0.248 0.000 1.050 67 D CA 1.085 55.233 54.000 0.248 0.000 0.856 67 D CB -0.071 40.823 40.800 0.156 0.000 0.922 67 D HN 0.418 nan 8.370 nan 0.000 0.518 68 T N 0.635 115.194 114.554 0.007 0.000 2.823 68 T HA 0.645 4.993 4.350 -0.003 0.000 0.279 68 T C -0.508 173.906 174.700 -0.475 0.000 0.998 68 T CA -0.640 61.363 62.100 -0.161 0.000 0.994 68 T CB 1.906 70.716 68.868 -0.097 0.000 0.960 68 T HN 0.214 nan 8.240 nan 0.000 0.448 69 A N 2.844 125.227 122.820 -0.727 0.000 2.318 69 A HA 0.770 5.088 4.320 -0.003 0.000 0.324 69 A C -0.585 176.720 177.584 -0.466 0.000 1.170 69 A CA -0.615 50.896 52.037 -0.877 0.000 0.810 69 A CB 0.786 18.780 19.000 -1.676 0.000 1.198 69 A HN 0.675 nan 8.150 nan 0.000 0.484 70 V N 2.521 122.233 119.914 -0.336 0.000 2.495 70 V HA 0.662 4.780 4.120 -0.003 0.000 0.298 70 V C -0.461 175.512 176.094 -0.202 0.000 1.031 70 V CA -0.599 61.568 62.300 -0.223 0.000 0.871 70 V CB 1.450 33.170 31.823 -0.172 0.000 0.988 70 V HN 0.807 nan 8.190 nan 0.000 0.432 71 V N 4.431 124.242 119.914 -0.171 0.000 2.686 71 V HA 0.934 5.052 4.120 -0.003 0.000 0.306 71 V C -0.381 175.602 176.094 -0.184 0.000 1.065 71 V CA 0.419 62.613 62.300 -0.177 0.000 0.894 71 V CB 2.236 34.002 31.823 -0.096 0.000 1.004 71 V HN 1.195 nan 8.190 nan 0.000 0.424 72 S N 4.234 119.738 115.700 -0.327 0.000 2.656 72 S HA 0.463 4.932 4.470 -0.003 0.000 0.273 72 S C -0.347 173.942 174.600 -0.518 0.000 1.168 72 S CA -0.201 57.801 58.200 -0.329 0.000 0.817 72 S CB 1.847 64.743 63.200 -0.506 0.000 1.146 72 S HN 1.006 nan 8.310 nan 0.000 0.475 73 N N 0.617 119.141 118.700 -0.293 0.000 2.327 73 N HA 0.396 5.134 4.740 -0.003 0.000 0.231 73 N C 0.358 175.396 175.510 -0.786 0.000 1.130 73 N CA 0.292 53.199 53.050 -0.239 0.000 0.845 73 N CB 0.326 38.864 38.487 0.085 0.000 1.073 73 N HN 1.034 nan 8.380 nan 0.000 0.496 74 G N -0.707 107.480 108.800 -1.021 0.000 2.490 74 G HA2 0.211 4.169 3.960 -0.003 0.000 0.308 74 G HA3 0.211 4.169 3.960 -0.003 0.000 0.308 74 G C 0.168 174.733 174.900 -0.559 0.000 1.286 74 G CA -0.051 44.499 45.100 -0.917 0.000 0.825 74 G HN 0.100 nan 8.290 nan 0.000 0.479 75 S N -0.160 115.446 115.700 -0.157 0.000 2.442 75 S HA -0.181 4.287 4.470 -0.003 0.000 0.236 75 S C 1.930 176.493 174.600 -0.063 0.000 1.007 75 S CA 2.052 60.225 58.200 -0.044 0.000 0.965 75 S CB -0.757 62.463 63.200 0.033 0.000 0.773 75 S HN 0.884 nan 8.310 nan 0.000 0.504 76 H N 0.821 119.836 119.070 -0.092 0.000 2.489 76 H HA -0.029 4.525 4.556 -0.003 0.000 0.295 76 H C 1.695 176.971 175.328 -0.087 0.000 1.082 76 H CA 1.413 57.408 56.048 -0.087 0.000 1.295 76 H CB -1.710 27.993 29.762 -0.098 0.000 1.380 76 H HN 0.362 nan 8.280 nan 0.000 0.548 77 T N 1.539 115.882 114.554 -0.351 0.000 2.699 77 T HA -0.151 4.197 4.350 -0.003 0.000 0.268 77 T C 1.324 175.946 174.700 -0.130 0.000 1.036 77 T CA 1.918 63.867 62.100 -0.252 0.000 1.147 77 T CB -0.170 68.535 68.868 -0.271 0.000 0.862 77 T HN 0.470 nan 8.240 nan 0.000 0.446 78 D N 0.373 120.717 120.400 -0.094 0.000 2.194 78 D HA -0.003 4.635 4.640 -0.003 0.000 0.204 78 D C 2.330 178.604 176.300 -0.043 0.000 0.964 78 D CA 0.925 54.889 54.000 -0.060 0.000 0.846 78 D CB -0.537 40.237 40.800 -0.043 0.000 0.962 78 D HN 0.363 nan 8.370 nan 0.000 0.490 79 T N 1.446 115.984 114.554 -0.027 0.000 2.674 79 T HA -0.058 4.291 4.350 -0.003 0.000 0.265 79 T C 2.275 176.959 174.700 -0.027 0.000 1.039 79 T CA 0.655 62.745 62.100 -0.016 0.000 1.150 79 T CB -0.201 68.672 68.868 0.008 0.000 0.864 79 T HN 0.143 nan 8.240 nan 0.000 0.427 80 I N 1.583 122.138 120.570 -0.026 0.000 2.179 80 I HA -0.170 3.999 4.170 -0.003 0.000 0.242 80 I C 3.029 179.112 176.117 -0.057 0.000 1.088 80 I CA 1.200 62.476 61.300 -0.040 0.000 1.357 80 I CB -0.631 37.348 38.000 -0.036 0.000 1.051 80 I HN 0.206 nan 8.210 nan 0.000 0.409 81 A N 0.663 123.443 122.820 -0.068 0.000 1.933 81 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 81 A C 1.886 179.436 177.584 -0.057 0.000 1.175 81 A CA 2.087 54.080 52.037 -0.074 0.000 0.628 81 A CB -0.566 18.382 19.000 -0.086 0.000 0.814 81 A HN 0.346 nan 8.150 nan 0.000 0.444 82 D N -0.177 120.194 120.400 -0.047 0.000 2.144 82 D HA -0.091 4.547 4.640 -0.003 0.000 0.200 82 D C 1.852 178.130 176.300 -0.037 0.000 0.978 82 D CA 0.991 54.968 54.000 -0.038 0.000 0.833 82 D CB -0.126 40.654 40.800 -0.032 0.000 0.961 82 D HN 0.169 nan 8.370 nan 0.000 0.470 83 K N 0.445 120.821 120.400 -0.040 0.000 2.148 83 K HA -0.004 4.315 4.320 -0.003 0.000 0.204 83 K C 2.126 178.701 176.600 -0.042 0.000 1.050 83 K CA 0.195 56.458 56.287 -0.041 0.000 0.942 83 K CB -0.510 31.962 32.500 -0.046 0.000 0.724 83 K HN 0.119 nan 8.250 nan 0.000 0.446 84 V N 1.311 121.197 119.914 -0.047 0.000 2.379 84 V HA -0.183 3.935 4.120 -0.003 0.000 0.245 84 V C 2.414 178.487 176.094 -0.035 0.000 1.044 84 V CA 1.764 64.037 62.300 -0.045 0.000 1.036 84 V CB -0.686 31.105 31.823 -0.055 0.000 0.664 84 V HN 0.242 nan 8.190 nan 0.000 0.453 85 A N -0.041 122.757 122.820 -0.036 0.000 1.883 85 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 85 A C 2.070 179.641 177.584 -0.022 0.000 1.186 85 A CA 1.734 53.755 52.037 -0.027 0.000 0.624 85 A CB -0.597 18.386 19.000 -0.028 0.000 0.822 85 A HN 0.514 nan 8.150 nan 0.000 0.444 86 L N -0.768 120.440 121.223 -0.024 0.000 2.610 86 L HA 0.189 4.527 4.340 -0.003 0.000 0.232 86 L C 1.036 177.894 176.870 -0.021 0.000 1.149 86 L CA 0.386 55.214 54.840 -0.021 0.000 0.872 86 L CB -0.841 41.205 42.059 -0.022 0.000 0.992 86 L HN 0.626 nan 8.230 nan 0.000 0.447 87 G N 1.322 110.109 108.800 -0.022 0.000 3.081 87 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.603 87 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.603 87 G C -0.840 174.043 174.900 -0.028 0.000 1.106 87 G CA -0.256 44.831 45.100 -0.021 0.000 1.001 87 G HN 0.137 nan 8.290 nan 0.000 0.445 88 M N 2.104 121.684 119.600 -0.033 0.000 2.323 88 M HA 0.311 4.790 4.480 -0.003 0.000 0.278 88 M C 0.073 176.342 176.300 -0.052 0.000 1.069 88 M CA -0.701 54.572 55.300 -0.045 0.000 0.950 88 M CB 0.972 33.541 32.600 -0.052 0.000 1.879 88 M HN 0.960 nan 8.290 nan 0.000 0.491 89 N N 3.806 122.471 118.700 -0.059 0.000 2.273 89 N HA 0.056 4.795 4.740 -0.003 0.000 0.227 89 N C 0.454 175.899 175.510 -0.109 0.000 1.292 89 N CA -0.333 52.678 53.050 -0.065 0.000 0.875 89 N CB 0.625 39.068 38.487 -0.073 0.000 1.105 89 N HN 0.761 nan 8.380 nan 0.000 0.434 90 L N -0.655 120.511 121.223 -0.095 0.000 2.017 90 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 90 L C 2.839 179.492 176.870 -0.362 0.000 1.073 90 L CA 1.309 56.079 54.840 -0.117 0.000 0.745 90 L CB -0.578 41.552 42.059 0.119 0.000 0.894 90 L HN 0.707 nan 8.230 nan 0.000 0.432 91 R N 0.367 120.378 120.500 -0.815 0.000 2.091 91 R HA -0.191 4.148 4.340 -0.003 0.000 0.238 91 R C 1.817 177.859 176.300 -0.430 0.000 1.136 91 R CA 2.065 57.575 56.100 -0.983 0.000 0.959 91 R CB -0.122 29.455 30.300 -1.205 0.000 0.856 91 R HN 0.347 nan 8.270 nan 0.000 0.437 92 D N -0.030 120.188 120.400 -0.303 0.000 2.149 92 D HA -0.052 4.586 4.640 -0.003 0.000 0.201 92 D C 1.701 177.917 176.300 -0.141 0.000 0.972 92 D CA 1.263 55.152 54.000 -0.184 0.000 0.835 92 D CB -0.218 40.499 40.800 -0.137 0.000 0.966 92 D HN 0.332 nan 8.370 nan 0.000 0.476 93 A N 0.761 123.500 122.820 -0.135 0.000 1.908 93 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 93 A C 2.318 179.851 177.584 -0.085 0.000 1.181 93 A CA 1.027 53.007 52.037 -0.095 0.000 0.627 93 A CB -0.673 18.277 19.000 -0.083 0.000 0.818 93 A HN 0.204 nan 8.150 nan 0.000 0.445 94 I N -0.714 119.795 120.570 -0.102 0.000 2.233 94 I HA -0.132 4.036 4.170 -0.003 0.000 0.243 94 I C 2.761 178.828 176.117 -0.083 0.000 1.093 94 I CA 1.047 62.302 61.300 -0.074 0.000 1.380 94 I CB -0.849 37.111 38.000 -0.066 0.000 1.067 94 I HN 0.389 nan 8.210 nan 0.000 0.413 95 G N 1.403 110.137 108.800 -0.110 0.000 2.446 95 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.217 95 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.217 95 G C 1.663 176.513 174.900 -0.083 0.000 1.168 95 G CA 0.678 45.721 45.100 -0.096 0.000 0.771 95 G HN 0.245 nan 8.290 nan 0.000 0.551 96 L N 1.145 122.319 121.223 -0.081 0.000 2.083 96 L HA 0.023 4.361 4.340 -0.003 0.000 0.209 96 L C 2.828 179.659 176.870 -0.064 0.000 1.083 96 L CA 2.382 57.181 54.840 -0.068 0.000 0.752 96 L CB -0.640 41.381 42.059 -0.064 0.000 0.899 96 L HN 0.170 nan 8.230 nan 0.000 0.433 97 S N -0.620 115.043 115.700 -0.062 0.000 2.387 97 S HA -0.051 4.417 4.470 -0.003 0.000 0.226 97 S C 1.917 176.466 174.600 -0.084 0.000 1.026 97 S CA 1.331 59.499 58.200 -0.054 0.000 0.972 97 S CB -0.310 62.876 63.200 -0.024 0.000 0.814 97 S HN 0.441 nan 8.310 nan 0.000 0.477 98 L N 0.718 121.881 121.223 -0.100 0.000 2.109 98 L HA -0.027 4.311 4.340 -0.003 0.000 0.207 98 L C 2.369 179.169 176.870 -0.117 0.000 1.086 98 L CA 0.685 55.442 54.840 -0.139 0.000 0.760 98 L CB -0.487 41.498 42.059 -0.123 0.000 0.910 98 L HN 0.299 nan 8.230 nan 0.000 0.437 99 L N 0.336 121.506 121.223 -0.088 0.000 2.046 99 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 99 L C 2.559 179.380 176.870 -0.081 0.000 1.077 99 L CA 2.091 56.886 54.840 -0.075 0.000 0.747 99 L CB -0.614 41.408 42.059 -0.062 0.000 0.896 99 L HN 0.112 nan 8.230 nan 0.000 0.432 100 A N -0.744 122.028 122.820 -0.079 0.000 1.897 100 A HA -0.113 4.206 4.320 -0.003 0.000 0.215 100 A C 2.223 179.752 177.584 -0.092 0.000 1.181 100 A CA 1.807 53.799 52.037 -0.075 0.000 0.620 100 A CB -0.449 18.515 19.000 -0.060 0.000 0.821 100 A HN 0.523 nan 8.150 nan 0.000 0.443 101 M N -1.661 117.875 119.600 -0.107 0.000 2.236 101 M HA 0.037 4.515 4.480 -0.003 0.000 0.266 101 M C 0.184 176.378 176.300 -0.176 0.000 1.070 101 M CA 0.736 55.962 55.300 -0.123 0.000 1.137 101 M CB -0.491 32.038 32.600 -0.119 0.000 1.378 101 M HN 0.404 nan 8.290 nan 0.000 0.426 102 D N -0.552 119.731 120.400 -0.195 0.000 9.601 102 D HA -0.179 4.459 4.640 -0.003 0.000 0.351 102 D C -0.652 175.491 176.300 -0.262 0.000 2.917 102 D CA 0.772 54.629 54.000 -0.238 0.000 2.218 102 D CB -0.242 40.358 40.800 -0.334 0.000 1.166 102 D HN 0.322 nan 8.370 nan 0.000 1.105 103 Y N -0.112 120.104 120.300 -0.139 0.000 2.511 103 Y HA 0.379 4.927 4.550 -0.003 0.000 0.347 103 Y C 0.973 176.757 175.900 -0.193 0.000 1.257 103 Y CA -0.345 57.653 58.100 -0.170 0.000 1.469 103 Y CB 0.152 38.535 38.460 -0.128 0.000 1.353 103 Y HN 0.159 nan 8.280 nan 0.000 0.617 104 E N 1.860 121.988 120.200 -0.120 0.000 2.316 104 E HA 0.092 4.440 4.350 -0.003 0.000 0.275 104 E C -0.520 176.003 176.600 -0.127 0.000 1.029 104 E CA -0.769 55.371 56.400 -0.433 0.000 0.871 104 E CB 0.567 29.627 29.700 -1.067 0.000 1.022 104 E HN 0.381 nan 8.360 nan 0.000 0.418 105 K N 3.991 124.387 120.400 -0.008 0.000 2.480 105 K HA 0.059 4.378 4.320 -0.003 0.000 0.241 105 K C -0.468 176.259 176.600 0.212 0.000 1.261 105 K CA 0.030 56.414 56.287 0.161 0.000 1.193 105 K CB -0.892 31.689 32.500 0.136 0.000 1.598 105 K HN 0.506 nan 8.250 nan 0.000 0.278 106 D N -2.043 118.446 120.400 0.148 0.000 2.689 106 D HA 0.081 4.719 4.640 -0.003 0.000 0.255 106 D C 1.013 177.387 176.300 0.124 0.000 1.113 106 D CA -0.690 53.412 54.000 0.169 0.000 1.115 106 D CB 0.236 41.140 40.800 0.173 0.000 1.334 106 D HN -0.099 nan 8.370 nan 0.000 0.621 107 E N -0.781 119.491 120.200 0.119 0.000 2.171 107 E HA -0.100 4.249 4.350 -0.003 0.000 0.197 107 E C 1.090 177.726 176.600 0.060 0.000 0.997 107 E CA 1.502 57.953 56.400 0.085 0.000 0.810 107 E CB -0.297 29.454 29.700 0.084 0.000 0.738 107 E HN 0.534 nan 8.360 nan 0.000 0.467 108 L N 0.108 121.377 121.223 0.077 0.000 2.910 108 L HA 0.235 4.573 4.340 -0.003 0.000 0.252 108 L C -0.122 176.783 176.870 0.058 0.000 1.195 108 L CA -0.308 54.573 54.840 0.069 0.000 1.003 108 L CB -0.101 42.017 42.059 0.099 0.000 1.328 108 L HN -0.051 nan 8.230 nan 0.000 0.540 109 N N 0.718 119.434 118.700 0.026 0.000 2.707 109 N HA -0.159 4.579 4.740 -0.003 0.000 0.253 109 N C 0.015 175.510 175.510 -0.025 0.000 0.998 109 N CA 1.024 54.044 53.050 -0.049 0.000 0.751 109 N CB -1.485 36.762 38.487 -0.400 0.000 0.920 109 N HN 0.247 nan 8.380 nan 0.000 0.539 110 T N 1.513 116.085 114.554 0.031 0.000 2.778 110 T HA 0.117 4.465 4.350 -0.003 0.000 0.282 110 T C -1.947 172.681 174.700 -0.119 0.000 0.983 110 T CA -0.424 61.652 62.100 -0.039 0.000 1.193 110 T CB 0.547 69.373 68.868 -0.070 0.000 0.938 110 T HN 0.132 nan 8.240 nan 0.000 0.523 111 P HA 0.115 nan 4.420 nan 0.000 0.268 111 P C 0.037 177.234 177.300 -0.172 0.000 1.208 111 P CA -0.171 62.854 63.100 -0.125 0.000 0.777 111 P CB 0.539 32.152 31.700 -0.144 0.000 0.875 112 R N 2.442 122.827 120.500 -0.191 0.000 2.294 112 R HA 0.503 4.842 4.340 -0.003 0.000 0.319 112 R C 0.022 176.209 176.300 -0.189 0.000 0.984 112 R CA -0.638 55.279 56.100 -0.306 0.000 0.861 112 R CB 0.411 30.321 30.300 -0.650 0.000 1.104 112 R HN 0.523 nan 8.270 nan 0.000 0.451 113 I N -0.556 120.012 120.570 -0.002 0.000 2.603 113 I HA 0.902 5.070 4.170 -0.003 0.000 0.300 113 I C -0.512 175.691 176.117 0.145 0.000 1.017 113 I CA -0.882 60.441 61.300 0.039 0.000 1.098 113 I CB 2.296 40.310 38.000 0.024 0.000 1.279 113 I HN 0.583 nan 8.210 nan 0.000 0.437 114 A N 3.626 126.492 122.820 0.076 0.000 2.599 114 A HA 1.006 5.325 4.320 -0.003 0.000 0.290 114 A C -1.369 176.231 177.584 0.027 0.000 1.101 114 A CA -0.276 51.798 52.037 0.062 0.000 0.674 114 A CB 1.652 20.716 19.000 0.108 0.000 1.277 114 A HN 1.591 nan 8.150 nan 0.000 0.419 115 A N -0.810 122.008 122.820 -0.003 0.000 2.605 115 A HA 1.001 5.319 4.320 -0.003 0.000 0.294 115 A C -0.686 176.869 177.584 -0.048 0.000 1.062 115 A CA 0.108 52.139 52.037 -0.010 0.000 0.682 115 A CB 0.970 19.957 19.000 -0.022 0.000 1.278 115 A HN 2.665 nan 8.150 nan 0.000 0.410 116 A N 0.639 123.440 122.820 -0.030 0.000 2.520 116 A HA 0.852 5.170 4.320 -0.003 0.000 0.298 116 A C -1.179 176.371 177.584 -0.057 0.000 1.051 116 A CA -0.220 51.776 52.037 -0.069 0.000 0.690 116 A CB 1.093 20.069 19.000 -0.041 0.000 1.281 116 A HN 2.009 nan 8.150 nan 0.000 0.402 117 I N 1.720 122.218 120.570 -0.119 0.000 2.827 117 I HA 0.608 4.776 4.170 -0.003 0.000 0.298 117 I C -1.385 174.722 176.117 -0.016 0.000 1.235 117 I CA -0.606 60.654 61.300 -0.067 0.000 1.021 117 I CB 2.344 40.293 38.000 -0.085 0.000 1.259 117 I HN 1.034 nan 8.210 nan 0.000 0.427 118 N N 3.291 122.027 118.700 0.060 0.000 3.387 118 N HA 0.422 5.160 4.740 -0.003 0.000 0.322 118 N C 0.490 176.069 175.510 0.116 0.000 1.588 118 N CA -0.189 52.938 53.050 0.127 0.000 0.778 118 N CB 0.490 39.023 38.487 0.077 0.000 1.883 118 N HN 0.468 nan 8.380 nan 0.000 0.628 119 G N -1.277 107.583 108.800 0.100 0.000 2.535 119 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.218 119 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.218 119 G C 0.355 175.267 174.900 0.020 0.000 1.122 119 G CA 1.070 46.198 45.100 0.047 0.000 0.769 119 G HN 0.490 nan 8.290 nan 0.000 0.549 120 S N -0.456 115.258 115.700 0.024 0.000 2.748 120 S HA 0.242 4.711 4.470 -0.003 0.000 0.241 120 S C 0.519 175.112 174.600 -0.012 0.000 1.064 120 S CA 0.062 58.267 58.200 0.008 0.000 0.892 120 S CB 0.477 63.689 63.200 0.021 0.000 0.810 120 S HN 0.559 nan 8.310 nan 0.000 0.555 121 E N 0.012 120.208 120.200 -0.006 0.000 2.450 121 E HA 0.835 5.183 4.350 -0.003 0.000 0.272 121 E C -1.255 175.298 176.600 -0.079 0.000 0.967 121 E CA -1.176 55.183 56.400 -0.069 0.000 0.818 121 E CB 1.800 31.470 29.700 -0.049 0.000 1.401 121 E HN 0.270 nan 8.360 nan 0.000 0.450 122 A N 0.751 123.443 122.820 -0.213 0.000 2.488 122 A HA 0.727 5.045 4.320 -0.003 0.000 0.298 122 A C -1.841 175.547 177.584 -0.325 0.000 1.044 122 A CA -0.559 51.380 52.037 -0.164 0.000 0.693 122 A CB 0.705 19.604 19.000 -0.169 0.000 1.272 122 A HN 0.431 nan 8.150 nan 0.000 0.402 123 F N 0.803 120.713 119.950 -0.067 0.000 2.563 123 F HA 0.742 5.268 4.527 -0.003 0.000 0.316 123 F C -0.125 175.640 175.800 -0.060 0.000 1.076 123 F CA -0.608 57.358 58.000 -0.057 0.000 0.921 123 F CB 2.325 41.295 39.000 -0.049 0.000 1.209 123 F HN 0.569 nan 8.300 nan 0.000 0.462 124 I N 1.549 122.210 120.570 0.152 0.000 2.533 124 I HA 0.833 5.002 4.170 -0.003 0.000 0.290 124 I C -0.820 175.340 176.117 0.071 0.000 1.056 124 I CA -0.107 61.234 61.300 0.069 0.000 1.057 124 I CB 1.638 39.648 38.000 0.017 0.000 1.240 124 I HN 0.651 nan 8.210 nan 0.000 0.423 125 G N 7.071 115.894 108.800 0.038 0.000 2.694 125 G HA2 0.721 4.679 3.960 -0.003 0.000 0.290 125 G HA3 0.721 4.679 3.960 -0.003 0.000 0.290 125 G C -2.060 172.832 174.900 -0.014 0.000 1.386 125 G CA -0.605 44.502 45.100 0.012 0.000 0.872 125 G HN 0.700 nan 8.290 nan 0.000 0.475 126 I N -0.197 120.353 120.570 -0.034 0.000 2.841 126 I HA 0.654 4.822 4.170 -0.003 0.000 0.298 126 I C -1.682 174.396 176.117 -0.064 0.000 1.304 126 I CA -1.096 60.170 61.300 -0.056 0.000 1.019 126 I CB 2.262 40.229 38.000 -0.056 0.000 1.282 126 I HN 0.509 nan 8.210 nan 0.000 0.432 127 V N 6.909 126.773 119.914 -0.083 0.000 2.483 127 V HA 0.691 4.809 4.120 -0.003 0.000 0.297 127 V C -0.087 175.995 176.094 -0.020 0.000 1.027 127 V CA 0.362 62.627 62.300 -0.058 0.000 0.855 127 V CB 1.883 33.654 31.823 -0.087 0.000 0.995 127 V HN 0.955 nan 8.190 nan 0.000 0.424 128 T N 3.640 118.197 114.554 0.005 0.000 2.718 128 T HA 0.715 5.063 4.350 -0.003 0.000 0.267 128 T C 0.927 175.647 174.700 0.033 0.000 0.957 128 T CA 0.002 62.097 62.100 -0.009 0.000 1.025 128 T CB 1.752 70.580 68.868 -0.066 0.000 1.355 128 T HN 0.988 nan 8.240 nan 0.000 0.572 129 A N -0.535 122.162 122.820 -0.206 0.000 2.218 129 A HA 0.245 4.563 4.320 -0.003 0.000 0.209 129 A C 1.299 178.828 177.584 -0.091 0.000 1.168 129 A CA 0.446 52.311 52.037 -0.286 0.000 0.804 129 A CB -0.491 18.063 19.000 -0.742 0.000 0.834 129 A HN 0.750 nan 8.150 nan 0.000 0.482 130 D N -1.011 119.345 120.400 -0.074 0.000 2.433 130 D HA 0.367 5.005 4.640 -0.003 0.000 0.211 130 D C 0.788 177.076 176.300 -0.021 0.000 1.114 130 D CA 1.181 55.156 54.000 -0.043 0.000 0.837 130 D CB 0.985 41.755 40.800 -0.051 0.000 0.984 130 D HN 0.444 nan 8.370 nan 0.000 0.505 131 G N 0.093 108.887 108.800 -0.010 0.000 2.340 131 G HA2 0.435 4.393 3.960 -0.003 0.000 0.299 131 G HA3 0.435 4.393 3.960 -0.003 0.000 0.299 131 G C -2.335 172.560 174.900 -0.008 0.000 1.291 131 G CA -0.752 44.343 45.100 -0.009 0.000 0.841 131 G HN 0.052 nan 8.290 nan 0.000 0.500 132 L N -0.082 121.131 121.223 -0.017 0.000 2.543 132 L HA 0.909 5.248 4.340 -0.003 0.000 0.265 132 L C -1.047 175.808 176.870 -0.025 0.000 0.945 132 L CA -0.549 54.275 54.840 -0.025 0.000 0.869 132 L CB 2.050 44.092 42.059 -0.029 0.000 1.294 132 L HN 0.891 nan 8.230 nan 0.000 0.405 133 M N 5.861 125.445 119.600 -0.027 0.000 2.277 133 M HA 0.623 5.101 4.480 -0.003 0.000 0.282 133 M C -2.224 174.072 176.300 -0.008 0.000 1.074 133 M CA -0.440 54.851 55.300 -0.016 0.000 0.954 133 M CB 2.082 34.673 32.600 -0.015 0.000 1.672 133 M HN 0.424 nan 8.290 nan 0.000 0.471 134 V N 3.856 123.774 119.914 0.007 0.000 2.525 134 V HA 0.717 4.836 4.120 -0.003 0.000 0.299 134 V C -0.488 175.676 176.094 0.116 0.000 1.034 134 V CA -0.454 61.868 62.300 0.037 0.000 0.863 134 V CB 1.949 33.757 31.823 -0.025 0.000 0.999 134 V HN 0.962 nan 8.190 nan 0.000 0.423 135 S N 3.859 119.678 115.700 0.197 0.000 2.595 135 S HA 0.713 5.181 4.470 -0.003 0.000 0.281 135 S C -0.647 174.086 174.600 0.220 0.000 1.117 135 S CA -1.028 57.312 58.200 0.232 0.000 0.873 135 S CB 2.070 65.317 63.200 0.079 0.000 1.108 135 S HN 0.725 nan 8.310 nan 0.000 0.477 136 R N 0.837 121.308 120.500 -0.048 0.000 2.537 136 R HA 0.389 4.728 4.340 -0.003 0.000 0.280 136 R C -0.870 175.213 176.300 -0.363 0.000 1.058 136 R CA -0.274 55.404 56.100 -0.702 0.000 1.057 136 R CB 0.225 30.211 30.300 -0.523 0.000 0.973 136 R HN 0.600 nan 8.270 nan 0.000 0.438 137 V N 7.468 127.144 119.914 -0.397 0.000 2.488 137 V HA 0.194 4.312 4.120 -0.003 0.000 0.277 137 V C -1.725 174.262 176.094 -0.178 0.000 1.046 137 V CA -1.511 60.663 62.300 -0.211 0.000 0.986 137 V CB 1.221 32.933 31.823 -0.185 0.000 0.989 137 V HN 0.852 nan 8.190 nan 0.000 0.475 138 P HA 0.078 nan 4.420 nan 0.000 0.265 138 P C 0.560 177.825 177.300 -0.059 0.000 1.222 138 P CA 0.004 63.060 63.100 -0.073 0.000 0.767 138 P CB 0.895 32.573 31.700 -0.036 0.000 0.801 139 E N 2.968 123.129 120.200 -0.065 0.000 2.171 139 E HA -0.199 4.149 4.350 -0.003 0.000 0.197 139 E C 1.449 178.041 176.600 -0.014 0.000 0.997 139 E CA 1.333 57.704 56.400 -0.048 0.000 0.810 139 E CB -0.046 29.626 29.700 -0.046 0.000 0.738 139 E HN 0.651 nan 8.360 nan 0.000 0.467 140 E N 0.772 120.970 120.200 -0.002 0.000 2.463 140 E HA -0.032 4.316 4.350 -0.003 0.000 0.191 140 E C -0.083 176.543 176.600 0.043 0.000 1.083 140 E CA 0.288 56.700 56.400 0.020 0.000 0.872 140 E CB -0.062 29.648 29.700 0.017 0.000 0.966 140 E HN -0.014 nan 8.360 nan 0.000 0.491 141 T N 0.097 114.680 114.554 0.047 0.000 3.802 141 T HA 0.267 4.615 4.350 -0.003 0.000 0.397 141 T C -3.062 171.696 174.700 0.096 0.000 1.404 141 T CA -1.072 61.081 62.100 0.089 0.000 1.151 141 T CB 1.453 70.375 68.868 0.090 0.000 1.329 141 T HN -0.181 nan 8.240 nan 0.000 0.474 142 P HA 0.512 nan 4.420 nan 0.000 0.272 142 P C -0.699 176.714 177.300 0.190 0.000 1.254 142 P CA -0.348 62.849 63.100 0.162 0.000 0.795 142 P CB 0.496 32.427 31.700 0.386 0.000 1.022 143 V N -3.005 117.016 119.914 0.177 0.000 3.216 143 V HA 0.780 4.898 4.120 -0.003 0.000 0.302 143 V C -1.536 174.741 176.094 0.305 0.000 1.286 143 V CA -1.072 61.356 62.300 0.213 0.000 1.048 143 V CB 1.591 33.451 31.823 0.061 0.000 1.081 143 V HN 0.675 nan 8.190 nan 0.000 0.442 144 Y N 0.867 121.284 120.300 0.194 0.000 2.609 144 Y HA 0.929 5.478 4.550 -0.002 0.000 0.342 144 Y C -1.080 174.901 175.900 0.135 0.000 1.058 144 Y CA -1.459 56.774 58.100 0.223 0.000 1.055 144 Y CB 2.194 40.927 38.460 0.455 0.000 1.292 144 Y HN 0.914 nan 8.280 nan 0.000 0.476 145 I N 2.086 122.744 120.570 0.146 0.000 2.841 145 I HA 0.554 4.722 4.170 -0.003 0.000 0.298 145 I C -1.312 174.857 176.117 0.086 0.000 1.304 145 I CA -0.544 60.747 61.300 -0.014 0.000 1.019 145 I CB 2.423 40.403 38.000 -0.033 0.000 1.282 145 I HN 1.004 nan 8.210 nan 0.000 0.432 146 S N 1.826 117.519 115.700 -0.011 0.000 2.634 146 S HA 0.401 4.869 4.470 -0.003 0.000 0.296 146 S C 0.672 175.166 174.600 -0.177 0.000 1.104 146 S CA 0.131 58.297 58.200 -0.056 0.000 0.920 146 S CB 1.639 64.794 63.200 -0.074 0.000 1.111 146 S HN 0.773 nan 8.310 nan 0.000 0.493 147 T N -1.274 113.083 114.554 -0.327 0.000 2.788 147 T HA 0.041 4.389 4.350 -0.003 0.000 0.268 147 T C 0.156 174.463 174.700 -0.655 0.000 1.044 147 T CA 0.895 62.641 62.100 -0.590 0.000 1.139 147 T CB -0.876 67.414 68.868 -0.963 0.000 0.867 147 T HN 0.686 nan 8.240 nan 0.000 0.454 148 Y N 0.467 120.676 120.300 -0.152 0.000 2.524 148 Y HA 0.558 5.106 4.550 -0.003 0.000 0.344 148 Y C 0.963 176.779 175.900 -0.139 0.000 1.012 148 Y CA -1.356 56.657 58.100 -0.145 0.000 1.068 148 Y CB 1.516 39.865 38.460 -0.185 0.000 1.249 148 Y HN -0.155 nan 8.280 nan 0.000 0.468 149 E N -0.330 119.913 120.200 0.072 0.000 4.429 149 E HA -0.330 4.018 4.350 -0.003 0.000 0.185 149 E C 0.483 177.055 176.600 -0.045 0.000 1.272 149 E CA 1.768 58.171 56.400 0.005 0.000 2.340 149 E CB -0.864 28.830 29.700 -0.010 0.000 1.837 149 E HN 0.666 nan 8.360 nan 0.000 0.389 150 Q N 1.900 121.646 119.800 -0.091 0.000 3.091 150 Q HA 0.237 4.576 4.340 -0.003 0.000 0.301 150 Q C 0.226 176.148 176.000 -0.130 0.000 1.337 150 Q CA 0.831 56.556 55.803 -0.130 0.000 1.083 150 Q CB -0.270 28.360 28.738 -0.179 0.000 1.477 150 Q HN 0.383 nan 8.270 nan 0.000 0.537 151 T N -1.477 113.020 114.554 -0.096 0.000 3.317 151 T HA 0.094 4.442 4.350 -0.003 0.000 0.250 151 T C 0.167 174.816 174.700 -0.086 0.000 1.106 151 T CA 0.070 62.117 62.100 -0.090 0.000 0.986 151 T CB -0.369 68.457 68.868 -0.069 0.000 1.010 151 T HN 0.566 nan 8.240 nan 0.000 0.560 152 E N -0.252 119.885 120.200 -0.105 0.000 2.356 152 E HA 0.519 4.868 4.350 -0.003 0.000 0.275 152 E C -3.382 173.135 176.600 -0.138 0.000 0.904 152 E CA -3.028 53.315 56.400 -0.094 0.000 0.757 152 E CB 1.274 30.930 29.700 -0.072 0.000 1.232 152 E HN -0.082 nan 8.360 nan 0.000 0.442 153 P HA 0.059 nan 4.420 nan 0.000 0.264 153 P C -1.206 175.981 177.300 -0.189 0.000 1.179 153 P CA 0.449 63.465 63.100 -0.140 0.000 0.763 153 P CB 0.564 32.221 31.700 -0.071 0.000 0.806 154 A N 2.676 125.315 122.820 -0.302 0.000 2.398 154 A HA 0.693 5.011 4.320 -0.003 0.000 0.301 154 A C -0.295 177.256 177.584 -0.055 0.000 1.041 154 A CA -0.618 51.259 52.037 -0.268 0.000 0.711 154 A CB 1.312 19.994 19.000 -0.529 0.000 1.240 154 A HN 0.549 nan 8.150 nan 0.000 0.420 155 A N 1.189 124.053 122.820 0.073 0.000 2.466 155 A HA 0.598 4.916 4.320 -0.003 0.000 0.238 155 A C 0.487 178.271 177.584 0.334 0.000 1.074 155 A CA 0.834 52.978 52.037 0.179 0.000 0.774 155 A CB 0.181 19.257 19.000 0.128 0.000 1.015 155 A HN 1.679 nan 8.150 nan 0.000 0.498 156 T N 0.709 115.493 114.554 0.384 0.000 3.483 156 T HA 0.255 4.603 4.350 -0.003 0.000 0.329 156 T C -0.804 174.157 174.700 0.436 0.000 1.014 156 T CA -0.448 61.931 62.100 0.466 0.000 1.056 156 T CB 0.700 69.990 68.868 0.703 0.000 1.090 156 T HN 0.756 nan 8.240 nan 0.000 0.460 157 E N 4.867 125.265 120.200 0.330 0.000 1.795 157 E HA 0.177 4.526 4.350 -0.003 0.000 0.261 157 E C -1.005 175.763 176.600 0.279 0.000 1.238 157 E CA -0.278 56.272 56.400 0.249 0.000 1.001 157 E CB -0.021 29.776 29.700 0.161 0.000 1.065 157 E HN 0.492 nan 8.360 nan 0.000 0.418 158 F N 4.788 124.815 119.950 0.127 0.000 2.313 158 F HA 0.297 4.823 4.527 -0.002 0.000 0.369 158 F C -0.363 175.228 175.800 -0.349 0.000 1.109 158 F CA -0.726 57.224 58.000 -0.083 0.000 1.132 158 F CB 0.406 39.507 39.000 0.169 0.000 1.291 158 F HN 0.125 nan 8.300 nan 0.000 0.496 159 K N 4.802 124.783 120.400 -0.699 0.000 2.130 159 K HA 0.888 5.206 4.320 -0.003 0.000 0.268 159 K C -0.992 175.214 176.600 -0.657 0.000 0.983 159 K CA -0.861 55.144 56.287 -0.470 0.000 0.893 159 K CB 1.718 34.005 32.500 -0.355 0.000 1.066 159 K HN 0.649 nan 8.250 nan 0.000 0.450 160 A N 0.554 123.166 122.820 -0.347 0.000 2.606 160 A HA 0.455 4.774 4.320 -0.003 0.000 0.303 160 A C -0.239 177.115 177.584 -0.384 0.000 0.981 160 A CA -0.433 51.381 52.037 -0.371 0.000 0.742 160 A CB 0.504 19.278 19.000 -0.378 0.000 1.229 160 A HN 0.784 nan 8.150 nan 0.000 0.401 161 G N 0.242 108.696 108.800 -0.577 0.000 3.735 161 G HA2 0.596 4.555 3.960 -0.003 0.000 0.283 161 G HA3 0.596 4.555 3.960 -0.003 0.000 0.283 161 G C 0.167 174.386 174.900 -1.136 0.000 1.007 161 G CA 0.925 45.564 45.100 -0.769 0.000 0.821 161 G HN 2.092 nan 8.290 nan 0.000 0.505 162 S N -1.151 113.839 115.700 -1.183 0.000 2.567 162 S HA 0.588 5.056 4.470 -0.003 0.000 0.270 162 S C -2.484 171.900 174.600 -0.360 0.000 1.152 162 S CA -0.870 56.923 58.200 -0.678 0.000 0.835 162 S CB 2.397 65.418 63.200 -0.299 0.000 1.115 162 S HN -0.139 nan 8.310 nan 0.000 0.459 163 P HA -0.095 nan 4.420 nan 0.000 0.216 163 P C 0.951 178.298 177.300 0.078 0.000 1.150 163 P CA 1.505 64.700 63.100 0.158 0.000 0.837 163 P CB -0.000 31.821 31.700 0.202 0.000 0.786 164 E N 0.620 120.828 120.200 0.012 0.000 2.038 164 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 164 E C 2.185 178.771 176.600 -0.023 0.000 1.000 164 E CA 1.409 57.808 56.400 -0.000 0.000 0.803 164 E CB -0.828 28.857 29.700 -0.025 0.000 0.750 164 E HN 0.420 nan 8.360 nan 0.000 0.448 165 E N 0.151 120.297 120.200 -0.090 0.000 2.038 165 E HA -0.244 4.104 4.350 -0.003 0.000 0.195 165 E C 2.121 178.668 176.600 -0.089 0.000 1.000 165 E CA 1.093 57.418 56.400 -0.125 0.000 0.803 165 E CB -0.263 29.297 29.700 -0.233 0.000 0.750 165 E HN 0.281 nan 8.360 nan 0.000 0.448 166 A N 1.604 124.402 122.820 -0.036 0.000 1.883 166 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 166 A C 2.431 180.143 177.584 0.213 0.000 1.186 166 A CA 2.048 54.177 52.037 0.152 0.000 0.624 166 A CB -0.788 18.425 19.000 0.355 0.000 0.822 166 A HN 0.315 nan 8.150 nan 0.000 0.444 167 A N -0.508 122.407 122.820 0.158 0.000 1.933 167 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 167 A C 1.978 179.599 177.584 0.061 0.000 1.175 167 A CA 2.223 54.335 52.037 0.125 0.000 0.628 167 A CB -0.451 18.614 19.000 0.110 0.000 0.814 167 A HN 0.597 nan 8.150 nan 0.000 0.444 168 E N -0.915 119.308 120.200 0.039 0.000 2.072 168 E HA -0.134 4.214 4.350 -0.003 0.000 0.190 168 E C 1.616 178.215 176.600 -0.001 0.000 0.982 168 E CA 1.218 57.624 56.400 0.011 0.000 0.803 168 E CB -0.478 29.224 29.700 0.003 0.000 0.755 168 E HN 0.494 nan 8.360 nan 0.000 0.453 169 F N 0.899 120.732 119.950 -0.195 0.000 2.046 169 F HA -0.118 4.407 4.527 -0.003 0.000 0.297 169 F C 2.220 177.859 175.800 -0.268 0.000 1.123 169 F CA 1.814 59.638 58.000 -0.294 0.000 1.199 169 F CB -0.525 38.093 39.000 -0.637 0.000 0.972 169 F HN 0.130 nan 8.300 nan 0.000 0.474 170 I N -0.411 120.008 120.570 -0.251 0.000 2.700 170 I HA -0.244 3.925 4.170 -0.003 0.000 0.261 170 I C 1.916 177.829 176.117 -0.340 0.000 1.219 170 I CA 0.848 61.764 61.300 -0.640 0.000 1.463 170 I CB -0.089 37.697 38.000 -0.357 0.000 1.092 170 I HN 0.309 nan 8.210 nan 0.000 0.452 171 L N 0.490 121.615 121.223 -0.164 0.000 2.130 171 L HA -0.025 4.313 4.340 -0.003 0.000 0.200 171 L C 1.818 178.646 176.870 -0.070 0.000 1.075 171 L CA 1.744 56.541 54.840 -0.073 0.000 0.768 171 L CB -0.214 41.824 42.059 -0.035 0.000 0.933 171 L HN 0.007 nan 8.230 nan 0.000 0.451 172 K N -1.287 119.046 120.400 -0.113 0.000 2.521 172 K HA 0.339 4.658 4.320 -0.003 0.000 0.213 172 K C 0.721 177.204 176.600 -0.196 0.000 1.223 172 K CA 0.288 56.505 56.287 -0.117 0.000 1.013 172 K CB 0.807 33.263 32.500 -0.073 0.000 1.017 172 K HN 0.296 nan 8.250 nan 0.000 0.591 173 G N 0.687 109.285 108.800 -0.337 0.000 2.580 173 G HA2 0.420 4.379 3.960 -0.003 0.000 0.278 173 G HA3 0.420 4.379 3.960 -0.003 0.000 0.278 173 G C 0.750 175.161 174.900 -0.815 0.000 1.212 173 G CA 0.054 44.819 45.100 -0.558 0.000 0.939 173 G HN 0.178 nan 8.290 nan 0.000 0.513 174 G N 0.493 108.926 108.800 -0.611 0.000 2.627 174 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.400 174 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.400 174 G C 1.358 176.015 174.900 -0.406 0.000 1.334 174 G CA 1.239 46.136 45.100 -0.338 0.000 0.960 174 G HN 1.053 nan 8.290 nan 0.000 0.533 175 E N 0.458 120.369 120.200 -0.482 0.000 2.268 175 E HA -0.037 4.312 4.350 -0.003 0.000 0.195 175 E C 2.286 178.201 176.600 -1.142 0.000 0.995 175 E CA 1.568 57.569 56.400 -0.666 0.000 0.836 175 E CB -0.315 29.055 29.700 -0.550 0.000 0.763 175 E HN 0.593 nan 8.360 nan 0.000 0.491 176 F N 1.774 121.261 119.950 -0.772 0.000 2.546 176 F HA 0.078 4.603 4.527 -0.003 0.000 0.298 176 F C 2.545 177.979 175.800 -0.609 0.000 1.120 176 F CA 0.650 58.220 58.000 -0.716 0.000 1.456 176 F CB -0.243 38.529 39.000 -0.381 0.000 1.088 176 F HN 0.109 nan 8.300 nan 0.000 0.572 177 A N 0.335 122.897 122.820 -0.431 0.000 1.898 177 A HA -0.027 4.292 4.320 -0.003 0.000 0.216 177 A C 2.380 179.790 177.584 -0.291 0.000 1.181 177 A CA 1.434 53.301 52.037 -0.282 0.000 0.620 177 A CB -1.051 17.805 19.000 -0.240 0.000 0.819 177 A HN 0.277 nan 8.150 nan 0.000 0.442 178 A N -1.135 121.401 122.820 -0.473 0.000 2.168 178 A HA 0.271 4.589 4.320 -0.003 0.000 0.215 178 A C 0.109 177.626 177.584 -0.112 0.000 1.152 178 A CA 0.159 52.002 52.037 -0.324 0.000 0.716 178 A CB -0.497 18.299 19.000 -0.339 0.000 0.794 178 A HN 0.313 nan 8.150 nan 0.000 0.465 179 F N 1.512 121.468 119.950 0.009 0.000 2.421 179 F HA 0.356 4.881 4.527 -0.003 0.000 0.358 179 F C 1.309 177.163 175.800 0.090 0.000 1.115 179 F CA -1.007 57.036 58.000 0.071 0.000 1.160 179 F CB -0.057 39.000 39.000 0.094 0.000 1.123 179 F HN 0.085 nan 8.300 nan 0.000 0.508 180 T N 0.298 115.028 114.554 0.293 0.000 2.766 180 T HA 0.115 4.463 4.350 -0.003 0.000 0.295 180 T C 0.319 175.162 174.700 0.240 0.000 1.024 180 T CA -0.180 61.990 62.100 0.117 0.000 1.018 180 T CB 0.249 69.066 68.868 -0.084 0.000 1.002 180 T HN 0.733 nan 8.240 nan 0.000 0.532 181 H N -2.028 117.133 119.070 0.151 0.000 2.826 181 H HA -0.086 4.468 4.556 -0.003 0.000 0.306 181 H C -2.580 172.842 175.328 0.155 0.000 1.235 181 H CA 0.424 56.548 56.048 0.126 0.000 1.150 181 H CB -2.474 27.340 29.762 0.086 0.000 1.409 181 H HN 0.559 nan 8.280 nan 0.000 0.420 182 P HA 0.058 nan 4.420 nan 0.000 0.271 182 P C 0.984 178.349 177.300 0.108 0.000 1.233 182 P CA 0.031 63.210 63.100 0.132 0.000 0.764 182 P CB 1.212 32.958 31.700 0.077 0.000 0.825 183 V N 2.230 122.205 119.914 0.102 0.000 3.064 183 V HA 0.174 4.293 4.120 -0.003 0.000 0.215 183 V C 1.058 177.184 176.094 0.053 0.000 1.167 183 V CA 1.090 63.439 62.300 0.082 0.000 1.286 183 V CB -0.252 31.629 31.823 0.097 0.000 1.103 183 V HN 0.509 nan 8.190 nan 0.000 0.510 184 T N -1.253 113.326 114.554 0.043 0.000 2.910 184 T HA 0.801 5.149 4.350 -0.003 0.000 0.287 184 T C -0.957 173.754 174.700 0.018 0.000 1.050 184 T CA 0.130 62.250 62.100 0.034 0.000 1.011 184 T CB 1.707 70.600 68.868 0.042 0.000 1.195 184 T HN 0.730 nan 8.240 nan 0.000 0.540 185 A N 0.569 123.410 122.820 0.036 0.000 2.564 185 A HA 1.037 5.356 4.320 -0.003 0.000 0.288 185 A C -1.015 176.630 177.584 0.102 0.000 1.164 185 A CA -0.292 51.772 52.037 0.045 0.000 0.712 185 A CB 1.229 20.243 19.000 0.023 0.000 1.303 185 A HN 1.762 nan 8.150 nan 0.000 0.418 186 A N -1.313 121.596 122.820 0.148 0.000 2.586 186 A HA 1.012 5.330 4.320 -0.003 0.000 0.291 186 A C -0.682 177.027 177.584 0.208 0.000 1.062 186 A CA 0.155 52.293 52.037 0.169 0.000 0.666 186 A CB 0.451 19.559 19.000 0.181 0.000 1.281 186 A HN 2.762 nan 8.150 nan 0.000 0.421 187 A N -0.775 122.169 122.820 0.206 0.000 2.586 187 A HA 1.001 5.319 4.320 -0.003 0.000 0.291 187 A C -0.690 177.064 177.584 0.284 0.000 1.062 187 A CA 0.115 52.311 52.037 0.265 0.000 0.666 187 A CB 0.568 19.752 19.000 0.306 0.000 1.281 187 A HN 2.663 nan 8.150 nan 0.000 0.421 188 A N 0.179 123.220 122.820 0.368 0.000 2.414 188 A HA 0.883 5.201 4.320 -0.003 0.000 0.306 188 A C -1.354 176.657 177.584 0.712 0.000 1.054 188 A CA -0.375 51.945 52.037 0.471 0.000 0.724 188 A CB 0.973 20.186 19.000 0.356 0.000 1.267 188 A HN 1.745 nan 8.150 nan 0.000 0.418 189 F N 1.753 121.978 119.950 0.458 0.000 2.588 189 F HA 0.663 5.188 4.527 -0.002 0.000 0.314 189 F C -0.576 175.103 175.800 -0.202 0.000 1.069 189 F CA -0.569 57.577 58.000 0.243 0.000 0.931 189 F CB 2.178 41.269 39.000 0.152 0.000 1.260 189 F HN 0.531 nan 8.300 nan 0.000 0.465 190 N N 2.828 120.943 118.700 -0.975 0.000 2.558 190 N HA 0.179 4.917 4.740 -0.003 0.000 0.285 190 N C -0.955 174.185 175.510 -0.618 0.000 1.112 190 N CA -0.431 52.012 53.050 -1.012 0.000 0.857 190 N CB 1.190 38.472 38.487 -2.008 0.000 1.376 190 N HN 0.687 nan 8.380 nan 0.000 0.526 191 D N 1.876 122.178 120.400 -0.164 0.000 2.325 191 D HA 0.249 4.887 4.640 -0.003 0.000 0.225 191 D C 1.156 177.408 176.300 -0.081 0.000 1.096 191 D CA 0.346 54.344 54.000 -0.002 0.000 0.844 191 D CB 0.006 40.908 40.800 0.170 0.000 0.925 191 D HN 0.706 nan 8.370 nan 0.000 0.513 192 G N -0.113 108.583 108.800 -0.173 0.000 2.192 192 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.193 192 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.193 192 G C 0.893 175.730 174.900 -0.105 0.000 0.999 192 G CA -0.035 44.988 45.100 -0.128 0.000 0.659 192 G HN 0.270 nan 8.290 nan 0.000 0.503 193 E N 0.222 120.356 120.200 -0.110 0.000 2.447 193 E HA 0.432 4.781 4.350 -0.003 0.000 0.204 193 E C 1.225 177.776 176.600 -0.081 0.000 0.977 193 E CA 1.062 57.420 56.400 -0.069 0.000 0.950 193 E CB 1.474 31.153 29.700 -0.035 0.000 0.975 193 E HN 1.523 nan 8.360 nan 0.000 0.496 194 G N 0.598 109.296 108.800 -0.170 0.000 2.359 194 G HA2 0.025 3.983 3.960 -0.003 0.000 0.314 194 G HA3 0.025 3.983 3.960 -0.003 0.000 0.314 194 G C -1.908 172.836 174.900 -0.261 0.000 1.364 194 G CA -1.056 43.949 45.100 -0.158 0.000 0.978 194 G HN 0.018 nan 8.290 nan 0.000 0.615 195 W N 1.351 122.673 121.300 0.036 0.000 2.311 195 W HA 0.578 5.236 4.660 -0.003 0.000 0.310 195 W C 0.309 176.872 176.519 0.074 0.000 1.274 195 W CA -0.349 57.027 57.345 0.052 0.000 1.215 195 W CB 1.105 30.583 29.460 0.031 0.000 1.227 195 W HN 0.369 nan 8.180 nan 0.000 0.523 196 N N 4.221 123.095 118.700 0.291 0.000 2.314 196 N HA 0.473 5.212 4.740 -0.003 0.000 0.294 196 N C -0.876 174.788 175.510 0.256 0.000 1.029 196 N CA -0.682 52.502 53.050 0.222 0.000 0.845 196 N CB 1.878 40.460 38.487 0.159 0.000 1.321 196 N HN 0.180 nan 8.380 nan 0.000 0.481 197 L N 0.996 122.333 121.223 0.190 0.000 2.387 197 L HA 0.868 5.206 4.340 -0.003 0.000 0.266 197 L C 0.277 177.226 176.870 0.131 0.000 1.059 197 L CA -0.800 54.141 54.840 0.168 0.000 0.801 197 L CB 1.205 43.340 42.059 0.127 0.000 1.223 197 L HN 0.549 nan 8.230 nan 0.000 0.456 198 A N 0.281 123.175 122.820 0.125 0.000 2.547 198 A HA 0.577 4.895 4.320 -0.003 0.000 0.298 198 A C -0.515 177.125 177.584 0.093 0.000 1.062 198 A CA -0.512 51.582 52.037 0.095 0.000 0.748 198 A CB 1.396 20.448 19.000 0.087 0.000 1.288 198 A HN 0.687 nan 8.150 nan 0.000 0.396 199 T N 0.072 114.668 114.554 0.071 0.000 2.944 199 T HA 0.922 5.270 4.350 -0.003 0.000 0.284 199 T C -0.393 174.339 174.700 0.053 0.000 1.010 199 T CA -0.831 61.309 62.100 0.067 0.000 1.025 199 T CB 1.330 70.232 68.868 0.055 0.000 1.079 199 T HN 0.654 nan 8.240 nan 0.000 0.516 200 R N 1.467 121.996 120.500 0.049 0.000 2.522 200 R HA 0.433 4.771 4.340 -0.003 0.000 0.283 200 R C -0.993 175.325 176.300 0.030 0.000 1.074 200 R CA -0.610 55.510 56.100 0.034 0.000 0.925 200 R CB 2.035 32.353 30.300 0.030 0.000 1.205 200 R HN 0.739 nan 8.270 nan 0.000 0.436 201 E N 2.033 122.247 120.200 0.024 0.000 2.239 201 E HA 0.420 4.768 4.350 -0.003 0.000 0.261 201 E C 0.719 177.329 176.600 0.017 0.000 1.016 201 E CA -0.956 55.459 56.400 0.024 0.000 0.882 201 E CB 1.123 30.838 29.700 0.024 0.000 1.190 201 E HN 0.228 nan 8.360 nan 0.000 0.415 202 M N 0.000 119.611 119.600 0.019 0.000 2.572 202 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 202 M CA 0.000 55.308 55.300 0.013 0.000 0.988 202 M CB 0.000 32.611 32.600 0.019 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411