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 1ddl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEQDKILAHQ ASLNTKPSLL PPPVGNPPPV ISYPFQITLA SLGTEDAADS DATA SEQUENCE VSIASNSVLA TYTALYRHAQ LKHLKATIHP TYMAPKYPTS VALVWVPANS DATA SEQUENCE TATSTQVLDT YGGLHFCIGG SVNSVKPIDV EANLTNLNPI IKASTTFTDT DATA SEQUENCE PKLLYYSKAQ ATAPTSPTCY LTIQGQIELS SPLLQASS 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 0.543 120.745 120.200 0.004 0.000 2.373 2 E HA 0.459 4.809 4.350 0.000 0.000 0.263 2 E C -0.656 175.947 176.600 0.005 0.000 1.073 2 E CA -0.496 55.907 56.400 0.005 0.000 0.894 2 E CB 1.662 31.365 29.700 0.005 0.000 1.008 2 E HN 0.483 nan 8.360 nan 0.000 0.420 3 Q N 0.720 120.524 119.800 0.007 0.000 2.205 3 Q HA 0.095 4.435 4.340 0.000 0.000 0.249 3 Q C -0.891 175.113 176.000 0.007 0.000 0.948 3 Q CA -0.475 55.332 55.803 0.007 0.000 0.895 3 Q CB 1.314 30.057 28.738 0.009 0.000 1.249 3 Q HN 0.582 nan 8.270 nan 0.000 0.458 4 D N 1.429 121.832 120.400 0.006 0.000 3.133 4 D HA 0.210 4.850 4.640 0.000 0.000 0.288 4 D C -1.116 175.188 176.300 0.006 0.000 1.346 4 D CA 0.036 54.039 54.000 0.006 0.000 0.934 4 D CB -0.060 40.742 40.800 0.004 0.000 1.042 4 D HN 0.200 nan 8.370 nan 0.000 0.506 5 K N 0.476 120.881 120.400 0.009 0.000 2.557 5 K HA 0.448 4.768 4.320 0.000 0.000 0.261 5 K C -1.547 175.062 176.600 0.015 0.000 0.932 5 K CA -0.633 55.660 56.287 0.009 0.000 0.829 5 K CB 1.401 33.906 32.500 0.007 0.000 1.358 5 K HN 0.020 nan 8.250 nan 0.000 0.430 6 I N 4.307 124.887 120.570 0.017 0.000 2.404 6 I HA 0.320 4.490 4.170 0.000 0.000 0.293 6 I C -0.954 175.182 176.117 0.033 0.000 0.992 6 I CA -1.062 60.254 61.300 0.026 0.000 1.149 6 I CB 1.346 39.360 38.000 0.024 0.000 1.315 6 I HN 0.386 nan 8.210 nan 0.000 0.446 7 L N 6.423 127.680 121.223 0.057 0.000 2.282 7 L HA 0.627 4.967 4.340 0.000 0.000 0.288 7 L C 0.126 177.077 176.870 0.135 0.000 1.033 7 L CA 0.047 54.927 54.840 0.066 0.000 0.807 7 L CB 1.504 43.615 42.059 0.085 0.000 1.209 7 L HN 0.618 nan 8.230 nan 0.000 0.423 8 A N 3.136 126.010 122.820 0.090 0.000 2.337 8 A HA 0.634 4.954 4.320 0.000 0.000 0.329 8 A C -0.828 176.836 177.584 0.133 0.000 1.146 8 A CA -0.508 51.612 52.037 0.138 0.000 0.800 8 A CB 0.465 19.504 19.000 0.065 0.000 1.220 8 A HN 0.741 nan 8.150 nan 0.000 0.472 9 H N 1.484 120.555 119.070 0.001 0.000 2.476 9 H HA 0.266 4.822 4.556 -0.000 0.000 0.328 9 H C -0.596 174.733 175.328 0.001 0.000 1.073 9 H CA -0.325 55.724 56.048 0.001 0.000 1.229 9 H CB 1.658 31.420 29.762 0.001 0.000 1.432 9 H HN 0.798 nan 8.280 nan 0.000 0.477 10 Q N 2.576 122.421 119.800 0.075 0.000 2.296 10 Q HA 0.400 4.740 4.340 0.000 0.000 0.257 10 Q C -0.588 175.444 176.000 0.054 0.000 0.942 10 Q CA -0.871 54.961 55.803 0.048 0.000 0.939 10 Q CB 0.818 29.567 28.738 0.018 0.000 1.198 10 Q HN 0.764 nan 8.270 nan 0.000 0.429 11 A N 3.526 126.376 122.820 0.049 0.000 2.567 11 A HA 0.203 4.523 4.320 0.000 0.000 0.240 11 A C -0.041 177.561 177.584 0.030 0.000 1.053 11 A CA 0.416 52.477 52.037 0.041 0.000 0.755 11 A CB 0.049 19.065 19.000 0.028 0.000 0.978 11 A HN 0.842 nan 8.150 nan 0.000 0.507 12 S N 1.727 117.445 115.700 0.030 0.000 2.739 12 S HA 0.869 5.339 4.470 0.000 0.000 0.306 12 S C -0.197 174.414 174.600 0.017 0.000 1.115 12 S CA -0.204 58.009 58.200 0.022 0.000 0.985 12 S CB 1.218 64.432 63.200 0.023 0.000 1.133 12 S HN 1.616 nan 8.310 nan 0.000 0.541 13 L N -1.906 119.325 121.223 0.013 0.000 2.654 13 L HA 0.707 5.047 4.340 0.000 0.000 0.257 13 L C -1.298 175.577 176.870 0.010 0.000 1.093 13 L CA -1.164 53.682 54.840 0.011 0.000 0.903 13 L CB 1.485 43.549 42.059 0.009 0.000 1.520 13 L HN 0.563 nan 8.230 nan 0.000 0.402 14 N N 0.825 119.530 118.700 0.008 0.000 2.521 14 N HA 0.371 5.111 4.740 0.000 0.000 0.236 14 N C -1.359 174.156 175.510 0.007 0.000 1.067 14 N CA 0.272 53.326 53.050 0.008 0.000 0.939 14 N CB 0.468 38.959 38.487 0.007 0.000 1.201 14 N HN 0.762 nan 8.380 nan 0.000 0.511 15 T N 3.102 117.660 114.554 0.007 0.000 3.109 15 T HA 0.423 4.773 4.350 0.000 0.000 0.311 15 T C -1.315 173.389 174.700 0.006 0.000 1.011 15 T CA -0.716 61.387 62.100 0.006 0.000 1.026 15 T CB 0.386 69.257 68.868 0.006 0.000 1.047 15 T HN 0.376 nan 8.240 nan 0.000 0.448 16 K N 3.920 124.324 120.400 0.006 0.000 2.444 16 K HA 0.679 4.999 4.320 0.000 0.000 0.252 16 K C -2.343 174.262 176.600 0.007 0.000 0.993 16 K CA -1.840 54.452 56.287 0.007 0.000 0.847 16 K CB 1.134 33.638 32.500 0.008 0.000 1.340 16 K HN 0.466 nan 8.250 nan 0.000 0.446 17 P HA 0.211 nan 4.420 nan 0.000 0.274 17 P C -0.792 176.514 177.300 0.010 0.000 1.256 17 P CA -0.366 62.739 63.100 0.009 0.000 0.795 17 P CB 0.797 32.503 31.700 0.010 0.000 1.038 18 S N -0.939 114.767 115.700 0.010 0.000 2.567 18 S HA 0.590 5.060 4.470 0.000 0.000 0.270 18 S C -0.549 174.058 174.600 0.012 0.000 1.152 18 S CA -0.838 57.369 58.200 0.011 0.000 0.835 18 S CB 1.078 64.283 63.200 0.008 0.000 1.115 18 S HN 0.340 nan 8.310 nan 0.000 0.459 19 L N -0.119 121.113 121.223 0.015 0.000 2.786 19 L HA 0.604 4.944 4.340 0.000 0.000 0.221 19 L C -0.764 176.115 176.870 0.015 0.000 1.721 19 L CA -0.947 53.902 54.840 0.016 0.000 2.738 19 L CB 0.179 42.255 42.059 0.029 0.000 2.544 19 L HN 0.493 nan 8.230 nan 0.000 0.746 20 L N 1.709 122.945 121.223 0.022 0.000 2.307 20 L HA 0.414 4.754 4.340 0.000 0.000 0.284 20 L C -1.965 174.916 176.870 0.018 0.000 1.023 20 L CA -1.309 53.542 54.840 0.019 0.000 0.810 20 L CB 1.075 43.150 42.059 0.026 0.000 1.231 20 L HN 0.332 nan 8.230 nan 0.000 0.423 21 P HA 0.376 nan 4.420 nan 0.000 0.274 21 P C -2.555 174.750 177.300 0.009 0.000 1.256 21 P CA -0.934 62.172 63.100 0.010 0.000 0.795 21 P CB -0.574 31.131 31.700 0.008 0.000 1.038 22 P HA 0.127 nan 4.420 nan 0.000 0.271 22 P C -1.662 175.638 177.300 0.001 0.000 1.244 22 P CA -0.883 62.220 63.100 0.005 0.000 0.793 22 P CB -0.646 31.058 31.700 0.005 0.000 0.984 23 P HA -0.064 nan 4.420 nan 0.000 0.214 23 P C 0.394 177.692 177.300 -0.004 0.000 1.162 23 P CA 0.751 63.847 63.100 -0.007 0.000 0.871 23 P CB -0.603 31.089 31.700 -0.013 0.000 0.783 24 V N -1.078 118.834 119.914 -0.002 0.000 5.596 24 V HA -0.011 4.109 4.120 0.000 0.000 0.121 24 V C 0.886 176.980 176.094 -0.000 0.000 0.747 24 V CA 0.795 63.094 62.300 -0.001 0.000 0.524 24 V CB -2.435 29.388 31.823 0.001 0.000 0.164 24 V HN 0.514 nan 8.190 nan 0.000 0.310 25 G N 2.149 110.949 108.800 -0.000 0.000 4.496 25 G HA2 0.263 4.223 3.960 0.000 0.000 0.211 25 G HA3 0.263 4.223 3.960 0.000 0.000 0.211 25 G C -0.110 174.791 174.900 0.001 0.000 0.831 25 G CA 0.018 45.118 45.100 0.001 0.000 0.815 25 G HN 1.137 nan 8.290 nan 0.000 0.528 26 N N 0.509 119.208 118.700 -0.000 0.000 3.583 26 N HA -0.073 4.667 4.740 0.000 0.000 0.270 26 N C -2.922 172.586 175.510 -0.002 0.000 1.016 26 N CA -0.549 52.501 53.050 0.000 0.000 0.705 26 N CB 0.049 38.538 38.487 0.003 0.000 1.267 26 N HN 0.075 nan 8.380 nan 0.000 0.572 27 P HA 0.065 nan 4.420 nan 0.000 0.258 27 P C -2.201 175.093 177.300 -0.010 0.000 1.172 27 P CA -0.293 62.800 63.100 -0.013 0.000 0.762 27 P CB -0.049 31.643 31.700 -0.013 0.000 0.764 28 P HA 0.093 nan 4.420 nan 0.000 0.266 28 P C -2.274 175.028 177.300 0.004 0.000 1.195 28 P CA -0.907 62.193 63.100 -0.000 0.000 0.768 28 P CB -0.807 30.893 31.700 -0.000 0.000 0.838 29 P HA 0.093 nan 4.420 nan 0.000 0.271 29 P C -0.836 176.476 177.300 0.019 0.000 1.216 29 P CA 0.178 63.290 63.100 0.020 0.000 0.771 29 P CB 0.456 32.175 31.700 0.031 0.000 0.864 30 V N 4.957 124.876 119.914 0.008 0.000 2.495 30 V HA 0.427 4.547 4.120 0.000 0.000 0.298 30 V C 0.410 176.499 176.094 -0.008 0.000 1.031 30 V CA -0.737 61.561 62.300 -0.003 0.000 0.871 30 V CB 2.001 33.825 31.823 0.003 0.000 0.988 30 V HN 0.529 nan 8.190 nan 0.000 0.432 31 I N 2.766 123.314 120.570 -0.036 0.000 2.603 31 I HA 0.585 4.755 4.170 0.000 0.000 0.300 31 I C -0.065 176.045 176.117 -0.012 0.000 1.017 31 I CA -0.176 61.115 61.300 -0.015 0.000 1.098 31 I CB 2.281 40.278 38.000 -0.005 0.000 1.279 31 I HN 0.672 nan 8.210 nan 0.000 0.437 32 S N 5.462 121.173 115.700 0.020 0.000 2.437 32 S HA 0.466 4.936 4.470 0.000 0.000 0.305 32 S C -1.348 173.286 174.600 0.056 0.000 1.109 32 S CA -0.273 57.941 58.200 0.023 0.000 1.099 32 S CB 0.589 63.786 63.200 -0.005 0.000 1.004 32 S HN 0.448 nan 8.310 nan 0.000 0.475 33 Y N 6.195 126.456 120.300 -0.064 0.000 2.376 33 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 33 Y C -2.399 173.468 175.900 -0.054 0.000 0.965 33 Y CA -1.863 56.183 58.100 -0.090 0.000 1.078 33 Y CB 2.157 40.518 38.460 -0.165 0.000 1.193 33 Y HN 0.504 nan 8.280 nan 0.000 0.452 34 P HA 0.398 nan 4.420 nan 0.000 0.284 34 P C -1.492 175.727 177.300 -0.135 0.000 1.258 34 P CA -0.152 62.765 63.100 -0.306 0.000 0.824 34 P CB 1.695 33.180 31.700 -0.358 0.000 1.038 35 F N -1.703 118.182 119.950 -0.109 0.000 2.693 35 F HA 0.664 5.191 4.527 0.000 0.000 0.309 35 F C -1.598 174.230 175.800 0.045 0.000 1.129 35 F CA -1.085 56.910 58.000 -0.008 0.000 0.948 35 F CB 1.829 40.854 39.000 0.042 0.000 1.315 35 F HN 0.309 nan 8.300 nan 0.000 0.447 36 Q N 2.679 122.624 119.800 0.243 0.000 2.275 36 Q HA 0.670 5.010 4.340 0.000 0.000 0.258 36 Q C -2.152 174.001 176.000 0.256 0.000 0.960 36 Q CA -0.489 55.413 55.803 0.165 0.000 0.801 36 Q CB 2.325 31.095 28.738 0.053 0.000 1.302 36 Q HN 0.835 nan 8.270 nan 0.000 0.433 37 I N 2.353 123.094 120.570 0.286 0.000 2.466 37 I HA 0.323 4.493 4.170 0.000 0.000 0.289 37 I C -0.310 175.891 176.117 0.141 0.000 1.026 37 I CA -0.652 60.777 61.300 0.215 0.000 1.078 37 I CB 2.430 40.578 38.000 0.248 0.000 1.249 37 I HN 0.474 nan 8.210 nan 0.000 0.429 38 T N 6.832 121.433 114.554 0.079 0.000 2.737 38 T HA 0.296 4.646 4.350 0.000 0.000 0.296 38 T C 1.320 176.064 174.700 0.074 0.000 0.922 38 T CA -0.155 61.978 62.100 0.055 0.000 1.079 38 T CB 0.612 69.478 68.868 -0.004 0.000 0.892 38 T HN 0.416 nan 8.240 nan 0.000 0.514 39 L N 2.028 123.293 121.223 0.069 0.000 2.249 39 L HA 0.411 4.751 4.340 0.000 0.000 0.207 39 L C 1.170 178.068 176.870 0.046 0.000 1.090 39 L CA 0.204 55.079 54.840 0.058 0.000 0.802 39 L CB -0.064 42.008 42.059 0.023 0.000 0.947 39 L HN 0.662 nan 8.230 nan 0.000 0.453 40 A N -1.084 121.750 122.820 0.022 0.000 2.599 40 A HA 0.609 4.929 4.320 0.000 0.000 0.294 40 A C -1.019 176.604 177.584 0.065 0.000 1.055 40 A CA -0.441 51.614 52.037 0.031 0.000 0.683 40 A CB 1.178 20.145 19.000 -0.055 0.000 1.278 40 A HN -0.077 nan 8.150 nan 0.000 0.412 41 S N 1.312 117.043 115.700 0.051 0.000 2.498 41 S HA 0.636 5.106 4.470 0.000 0.000 0.324 41 S C -0.272 174.259 174.600 -0.115 0.000 1.071 41 S CA -0.401 57.764 58.200 -0.058 0.000 1.113 41 S CB 0.171 63.372 63.200 0.001 0.000 0.976 41 S HN 0.540 nan 8.310 nan 0.000 0.462 42 L N 1.418 122.537 121.223 -0.174 0.000 2.331 42 L HA 0.849 5.189 4.340 0.000 0.000 0.268 42 L C 1.353 178.129 176.870 -0.157 0.000 1.015 42 L CA -0.711 54.051 54.840 -0.130 0.000 0.807 42 L CB 0.816 42.808 42.059 -0.112 0.000 1.293 42 L HN 0.831 nan 8.230 nan 0.000 0.451 43 G N -0.525 108.202 108.800 -0.122 0.000 2.195 43 G HA2 -0.295 3.665 3.960 0.000 0.000 0.224 43 G HA3 -0.295 3.665 3.960 0.000 0.000 0.224 43 G C 0.754 175.571 174.900 -0.138 0.000 0.990 43 G CA 0.519 45.545 45.100 -0.123 0.000 0.639 43 G HN 0.728 nan 8.290 nan 0.000 0.514 44 T N -1.531 112.946 114.554 -0.127 0.000 3.037 44 T HA 0.505 4.855 4.350 0.000 0.000 0.251 44 T C 0.515 175.162 174.700 -0.090 0.000 1.079 44 T CA 1.223 63.248 62.100 -0.126 0.000 1.067 44 T CB 0.228 69.029 68.868 -0.112 0.000 0.948 44 T HN 1.239 nan 8.240 nan 0.000 0.496 45 E N 0.019 120.174 120.200 -0.074 0.000 2.396 45 E HA 0.368 4.718 4.350 0.000 0.000 0.280 45 E C -2.090 174.473 176.600 -0.062 0.000 1.065 45 E CA -1.139 55.227 56.400 -0.056 0.000 0.831 45 E CB 0.273 29.948 29.700 -0.040 0.000 1.272 45 E HN -0.129 nan 8.360 nan 0.000 0.443 46 D N 0.384 120.745 120.400 -0.065 0.000 2.449 46 D HA 0.452 5.092 4.640 0.000 0.000 0.236 46 D C -0.551 175.706 176.300 -0.072 0.000 1.149 46 D CA 0.669 54.607 54.000 -0.102 0.000 0.878 46 D CB 1.245 41.991 40.800 -0.090 0.000 1.198 46 D HN 0.652 nan 8.370 nan 0.000 0.446 47 A N 0.156 122.919 122.820 -0.095 0.000 2.594 47 A HA 0.814 5.134 4.320 0.000 0.000 0.295 47 A C -1.572 175.999 177.584 -0.021 0.000 1.071 47 A CA -0.363 51.667 52.037 -0.012 0.000 0.685 47 A CB 1.920 20.965 19.000 0.075 0.000 1.285 47 A HN 0.652 nan 8.150 nan 0.000 0.405 48 A N 1.241 124.029 122.820 -0.053 0.000 2.532 48 A HA 0.754 5.074 4.320 0.000 0.000 0.296 48 A C -1.451 175.926 177.584 -0.345 0.000 1.058 48 A CA -0.112 51.829 52.037 -0.160 0.000 0.729 48 A CB 1.585 20.644 19.000 0.098 0.000 1.285 48 A HN 1.030 nan 8.150 nan 0.000 0.396 49 D N -0.162 119.799 120.400 -0.732 0.000 2.665 49 D HA 0.728 5.368 4.640 0.000 0.000 0.287 49 D C -1.016 175.015 176.300 -0.448 0.000 1.266 49 D CA 0.243 53.938 54.000 -0.508 0.000 0.830 49 D CB 2.034 42.605 40.800 -0.382 0.000 1.356 49 D HN 0.638 nan 8.370 nan 0.000 0.437 50 S N -0.025 115.559 115.700 -0.192 0.000 2.605 50 S HA 0.646 5.116 4.470 0.000 0.000 0.308 50 S C -1.012 173.585 174.600 -0.005 0.000 1.113 50 S CA -0.789 57.358 58.200 -0.087 0.000 1.049 50 S CB 1.506 64.676 63.200 -0.051 0.000 1.001 50 S HN 0.288 nan 8.310 nan 0.000 0.480 51 V N 2.489 122.433 119.914 0.050 0.000 2.334 51 V HA 0.473 4.593 4.120 0.000 0.000 0.281 51 V C 0.221 176.380 176.094 0.109 0.000 1.016 51 V CA -0.531 61.826 62.300 0.094 0.000 0.832 51 V CB 1.443 33.353 31.823 0.145 0.000 0.999 51 V HN 0.944 nan 8.190 nan 0.000 0.439 52 S N 5.236 120.991 115.700 0.092 0.000 2.416 52 S HA 0.297 4.767 4.470 0.000 0.000 0.287 52 S C 1.394 176.060 174.600 0.110 0.000 1.139 52 S CA -0.754 57.508 58.200 0.103 0.000 1.058 52 S CB 0.180 63.424 63.200 0.073 0.000 0.967 52 S HN 0.503 nan 8.310 nan 0.000 0.495 53 I N 4.752 125.410 120.570 0.147 0.000 2.248 53 I HA -0.172 3.998 4.170 0.000 0.000 0.248 53 I C 2.562 178.718 176.117 0.064 0.000 1.107 53 I CA 1.509 62.883 61.300 0.123 0.000 1.373 53 I CB -1.909 36.182 38.000 0.151 0.000 1.055 53 I HN 0.748 nan 8.210 nan 0.000 0.418 54 A N -0.637 122.221 122.820 0.062 0.000 2.172 54 A HA -0.053 4.267 4.320 0.000 0.000 0.216 54 A C 2.352 179.957 177.584 0.035 0.000 1.154 54 A CA 1.401 53.463 52.037 0.043 0.000 0.701 54 A CB -0.375 18.658 19.000 0.054 0.000 0.789 54 A HN 0.396 nan 8.150 nan 0.000 0.465 55 S N -0.338 115.385 115.700 0.040 0.000 2.559 55 S HA 0.088 4.558 4.470 0.000 0.000 0.226 55 S C 0.613 175.228 174.600 0.026 0.000 1.000 55 S CA -0.647 57.571 58.200 0.030 0.000 0.948 55 S CB -0.191 63.030 63.200 0.034 0.000 0.870 55 S HN 0.693 nan 8.310 nan 0.000 0.497 56 N N 2.063 120.781 118.700 0.030 0.000 2.440 56 N HA 0.046 4.786 4.740 0.000 0.000 0.265 56 N C 0.793 176.306 175.510 0.005 0.000 1.239 56 N CA 0.209 53.275 53.050 0.026 0.000 0.909 56 N CB 0.764 39.272 38.487 0.035 0.000 1.066 56 N HN 0.036 nan 8.380 nan 0.000 0.474 57 S N 2.943 118.645 115.700 0.004 0.000 2.368 57 S HA -0.153 4.317 4.470 0.000 0.000 0.226 57 S C 1.942 176.519 174.600 -0.039 0.000 1.044 57 S CA 1.352 59.543 58.200 -0.014 0.000 1.062 57 S CB -0.034 63.162 63.200 -0.008 0.000 0.931 57 S HN 0.537 nan 8.310 nan 0.000 0.440 58 V N 1.493 121.389 119.914 -0.031 0.000 2.270 58 V HA -0.115 4.005 4.120 0.000 0.000 0.245 58 V C 2.241 178.278 176.094 -0.095 0.000 1.043 58 V CA 1.548 63.811 62.300 -0.061 0.000 1.014 58 V CB -0.689 31.131 31.823 -0.005 0.000 0.645 58 V HN 0.361 nan 8.190 nan 0.000 0.447 59 L N 1.088 122.282 121.223 -0.048 0.000 2.131 59 L HA -0.069 4.271 4.340 0.000 0.000 0.210 59 L C 2.406 179.265 176.870 -0.019 0.000 1.092 59 L CA 2.193 57.006 54.840 -0.045 0.000 0.759 59 L CB -1.031 40.937 42.059 -0.152 0.000 0.903 59 L HN 0.250 nan 8.230 nan 0.000 0.435 60 A N -1.369 121.426 122.820 -0.040 0.000 2.070 60 A HA -0.210 4.110 4.320 0.000 0.000 0.220 60 A C 2.306 179.855 177.584 -0.058 0.000 1.159 60 A CA 1.901 53.922 52.037 -0.026 0.000 0.656 60 A CB -1.221 17.765 19.000 -0.023 0.000 0.800 60 A HN 0.635 nan 8.150 nan 0.000 0.453 61 T N -3.721 110.738 114.554 -0.157 0.000 2.962 61 T HA -0.138 4.212 4.350 0.000 0.000 0.270 61 T C 1.621 176.191 174.700 -0.216 0.000 1.088 61 T CA 1.466 63.432 62.100 -0.223 0.000 1.127 61 T CB -0.571 68.105 68.868 -0.320 0.000 0.883 61 T HN 0.581 nan 8.240 nan 0.000 0.493 62 Y N 1.985 122.273 120.300 -0.020 0.000 2.301 62 Y HA 0.079 4.629 4.550 0.000 0.000 0.295 62 Y C 3.195 179.135 175.900 0.066 0.000 1.119 62 Y CA 0.936 59.028 58.100 -0.013 0.000 1.162 62 Y CB -0.225 38.215 38.460 -0.033 0.000 1.046 62 Y HN 0.384 nan 8.280 nan 0.000 0.538 63 T N -2.330 112.347 114.554 0.205 0.000 3.085 63 T HA 0.071 4.421 4.350 0.000 0.000 0.263 63 T C 1.916 176.708 174.700 0.152 0.000 1.127 63 T CA 0.582 62.797 62.100 0.191 0.000 1.103 63 T CB -0.282 68.649 68.868 0.104 0.000 0.921 63 T HN 0.265 nan 8.240 nan 0.000 0.510 64 A N 1.792 124.658 122.820 0.076 0.000 2.070 64 A HA 0.198 4.518 4.320 0.000 0.000 0.220 64 A C 2.198 179.769 177.584 -0.021 0.000 1.159 64 A CA 0.935 52.983 52.037 0.018 0.000 0.656 64 A CB -0.744 18.245 19.000 -0.018 0.000 0.800 64 A HN 0.615 nan 8.150 nan 0.000 0.453 65 L N -1.881 119.312 121.223 -0.050 0.000 2.591 65 L HA 0.150 4.490 4.340 0.000 0.000 0.228 65 L C -0.164 176.333 176.870 -0.621 0.000 1.133 65 L CA 0.008 54.650 54.840 -0.330 0.000 0.880 65 L CB -0.378 41.403 42.059 -0.464 0.000 1.033 65 L HN 0.388 nan 8.230 nan 0.000 0.450 66 Y N -1.705 118.610 120.300 0.025 0.000 2.602 66 Y HA 0.383 4.933 4.550 0.000 0.000 0.342 66 Y C 1.077 177.007 175.900 0.049 0.000 1.029 66 Y CA -0.963 57.162 58.100 0.042 0.000 1.080 66 Y CB 1.315 39.809 38.460 0.057 0.000 1.284 66 Y HN -0.293 nan 8.280 nan 0.000 0.485 67 R N -0.753 119.885 120.500 0.231 0.000 2.223 67 R HA 0.064 4.404 4.340 0.000 0.000 0.198 67 R C -0.190 176.241 176.300 0.219 0.000 0.984 67 R CA 0.401 56.600 56.100 0.166 0.000 1.018 67 R CB 0.381 30.757 30.300 0.128 0.000 0.945 67 R HN 0.501 nan 8.270 nan 0.000 0.479 68 H N -0.289 118.862 119.070 0.135 0.000 2.589 68 H HA 0.585 5.141 4.556 0.000 0.000 0.351 68 H C -1.765 173.613 175.328 0.083 0.000 1.074 68 H CA -0.570 55.539 56.048 0.102 0.000 1.203 68 H CB 1.968 31.780 29.762 0.084 0.000 1.558 68 H HN 0.091 nan 8.280 nan 0.000 0.522 69 A N 4.871 127.597 122.820 -0.157 0.000 2.402 69 A HA 0.330 4.650 4.320 0.000 0.000 0.291 69 A C -1.205 176.283 177.584 -0.159 0.000 1.051 69 A CA -0.689 51.299 52.037 -0.080 0.000 0.716 69 A CB 1.796 20.788 19.000 -0.012 0.000 1.223 69 A HN 0.709 nan 8.150 nan 0.000 0.425 70 Q N 2.895 122.655 119.800 -0.066 0.000 2.304 70 Q HA 0.630 4.970 4.340 0.000 0.000 0.270 70 Q C -1.600 174.404 176.000 0.008 0.000 1.035 70 Q CA -0.658 55.118 55.803 -0.046 0.000 0.781 70 Q CB 1.386 30.128 28.738 0.007 0.000 1.261 70 Q HN 0.759 nan 8.270 nan 0.000 0.444 71 L N 4.092 125.317 121.223 0.004 0.000 2.455 71 L HA 0.129 4.469 4.340 0.000 0.000 0.272 71 L C 1.085 177.969 176.870 0.024 0.000 1.174 71 L CA 0.156 55.018 54.840 0.037 0.000 0.869 71 L CB 0.573 42.639 42.059 0.012 0.000 1.130 71 L HN 0.768 nan 8.230 nan 0.000 0.474 72 K N 1.837 122.267 120.400 0.051 0.000 2.168 72 K HA 0.071 4.391 4.320 0.000 0.000 0.201 72 K C 0.383 177.026 176.600 0.071 0.000 1.049 72 K CA 0.413 56.727 56.287 0.045 0.000 0.974 72 K CB 0.374 32.900 32.500 0.043 0.000 0.792 72 K HN 0.635 nan 8.250 nan 0.000 0.463 73 H N -0.793 118.251 119.070 -0.044 0.000 3.012 73 H HA 0.446 5.002 4.556 0.000 0.000 0.367 73 H C -2.167 173.112 175.328 -0.081 0.000 1.211 73 H CA -0.948 55.053 56.048 -0.077 0.000 1.139 73 H CB 1.724 31.430 29.762 -0.092 0.000 1.838 73 H HN 0.046 nan 8.280 nan 0.000 0.550 74 L N 4.209 124.860 121.223 -0.953 0.000 2.565 74 L HA 0.414 4.754 4.340 0.000 0.000 0.261 74 L C -1.905 174.582 176.870 -0.639 0.000 0.932 74 L CA -0.335 54.130 54.840 -0.625 0.000 0.878 74 L CB 1.683 43.534 42.059 -0.345 0.000 1.333 74 L HN 0.869 nan 8.230 nan 0.000 0.409 75 K N 3.827 124.064 120.400 -0.271 0.000 2.555 75 K HA 0.985 5.305 4.320 0.000 0.000 0.279 75 K C -1.760 175.012 176.600 0.287 0.000 0.986 75 K CA -0.660 55.643 56.287 0.027 0.000 0.880 75 K CB 1.889 34.401 32.500 0.020 0.000 1.474 75 K HN 0.712 nan 8.250 nan 0.000 0.433 76 A N 0.936 123.998 122.820 0.403 0.000 2.320 76 A HA 0.756 5.076 4.320 0.000 0.000 0.334 76 A C -0.917 176.725 177.584 0.096 0.000 1.147 76 A CA -0.596 51.591 52.037 0.250 0.000 0.820 76 A CB 1.539 20.619 19.000 0.133 0.000 1.218 76 A HN 0.638 nan 8.150 nan 0.000 0.482 77 T N 1.575 116.143 114.554 0.022 0.000 2.952 77 T HA 0.500 4.850 4.350 0.000 0.000 0.305 77 T C -0.757 173.817 174.700 -0.209 0.000 1.064 77 T CA -0.074 61.941 62.100 -0.143 0.000 1.008 77 T CB 0.921 69.648 68.868 -0.235 0.000 1.078 77 T HN 0.459 nan 8.240 nan 0.000 0.459 78 I N 3.699 124.096 120.570 -0.290 0.000 2.339 78 I HA 0.328 4.498 4.170 0.000 0.000 0.290 78 I C -0.012 175.959 176.117 -0.244 0.000 0.994 78 I CA -0.735 60.456 61.300 -0.182 0.000 1.191 78 I CB 0.792 38.680 38.000 -0.187 0.000 1.343 78 I HN 0.575 nan 8.210 nan 0.000 0.458 79 H N 6.479 125.560 119.070 0.019 0.000 2.638 79 H HA 0.312 4.868 4.556 0.000 0.000 0.303 79 H C -2.494 172.871 175.328 0.062 0.000 1.034 79 H CA -2.223 53.854 56.048 0.049 0.000 1.225 79 H CB 1.004 30.829 29.762 0.105 0.000 1.394 79 H HN 0.230 nan 8.280 nan 0.000 0.477 80 P HA -0.054 nan 4.420 nan 0.000 0.267 80 P C 0.552 177.929 177.300 0.129 0.000 1.200 80 P CA 0.212 63.358 63.100 0.076 0.000 0.772 80 P CB 0.857 32.580 31.700 0.038 0.000 0.855 81 T N -0.942 113.679 114.554 0.111 0.000 2.841 81 T HA 0.309 4.659 4.350 0.000 0.000 0.276 81 T C 0.992 175.829 174.700 0.228 0.000 1.003 81 T CA -0.506 61.719 62.100 0.209 0.000 0.995 81 T CB 0.310 69.322 68.868 0.240 0.000 1.260 81 T HN 0.495 nan 8.240 nan 0.000 0.581 82 Y N -0.436 119.891 120.300 0.045 0.000 2.651 82 Y HA 0.169 4.719 4.550 0.000 0.000 0.296 82 Y C 1.721 177.654 175.900 0.055 0.000 1.150 82 Y CA 0.163 58.289 58.100 0.044 0.000 1.348 82 Y CB -0.489 37.996 38.460 0.042 0.000 0.983 82 Y HN 0.205 nan 8.280 nan 0.000 0.555 83 M N 0.410 119.815 119.600 -0.325 0.000 2.382 83 M HA 0.270 4.750 4.480 0.000 0.000 0.247 83 M C 2.113 178.406 176.300 -0.012 0.000 1.104 83 M CA 0.587 55.717 55.300 -0.282 0.000 1.030 83 M CB -0.119 32.230 32.600 -0.417 0.000 1.424 83 M HN 0.527 nan 8.290 nan 0.000 0.486 84 A N 1.662 124.479 122.820 -0.005 0.000 1.898 84 A HA -0.035 4.285 4.320 0.000 0.000 0.216 84 A C -0.467 177.130 177.584 0.022 0.000 1.181 84 A CA 1.222 53.272 52.037 0.023 0.000 0.620 84 A CB -1.761 17.249 19.000 0.017 0.000 0.819 84 A HN 0.263 nan 8.150 nan 0.000 0.442 85 P HA -0.180 nan 4.420 nan 0.000 0.216 85 P C 1.420 178.682 177.300 -0.064 0.000 1.150 85 P CA 1.881 64.972 63.100 -0.015 0.000 0.843 85 P CB 0.012 31.709 31.700 -0.007 0.000 0.787 86 K N -2.258 118.080 120.400 -0.104 0.000 2.356 86 K HA 0.010 4.330 4.320 0.000 0.000 0.195 86 K C -0.136 176.131 176.600 -0.555 0.000 1.037 86 K CA 0.362 56.457 56.287 -0.321 0.000 1.014 86 K CB 0.229 32.494 32.500 -0.391 0.000 0.815 86 K HN 0.083 nan 8.250 nan 0.000 0.507 87 Y N 1.343 121.604 120.300 -0.064 0.000 2.748 87 Y HA 0.337 4.887 4.550 0.000 0.000 0.359 87 Y C -2.499 173.372 175.900 -0.050 0.000 1.030 87 Y CA -2.945 55.119 58.100 -0.060 0.000 1.169 87 Y CB 0.926 39.337 38.460 -0.082 0.000 1.127 87 Y HN 0.000 nan 8.280 nan 0.000 0.644 88 P HA 0.011 nan 4.420 nan 0.000 0.263 88 P C -0.183 177.147 177.300 0.049 0.000 1.175 88 P CA 0.673 63.797 63.100 0.039 0.000 0.761 88 P CB 0.771 32.485 31.700 0.024 0.000 0.794 89 T N 1.748 116.322 114.554 0.033 0.000 2.893 89 T HA 0.382 4.732 4.350 0.000 0.000 0.293 89 T C -0.347 174.358 174.700 0.009 0.000 1.027 89 T CA -0.485 61.620 62.100 0.010 0.000 0.988 89 T CB 1.183 70.040 68.868 -0.019 0.000 1.043 89 T HN 0.041 nan 8.240 nan 0.000 0.461 90 S N 1.566 117.259 115.700 -0.013 0.000 2.480 90 S HA 0.689 5.159 4.470 0.000 0.000 0.286 90 S C -0.599 173.902 174.600 -0.165 0.000 1.180 90 S CA -0.578 57.590 58.200 -0.054 0.000 1.075 90 S CB 0.650 63.875 63.200 0.041 0.000 0.996 90 S HN 0.489 nan 8.310 nan 0.000 0.487 91 V N 2.745 122.534 119.914 -0.208 0.000 2.569 91 V HA 0.773 4.893 4.120 0.000 0.000 0.301 91 V C -0.298 175.695 176.094 -0.168 0.000 1.044 91 V CA -0.704 61.526 62.300 -0.116 0.000 0.874 91 V CB 1.499 33.327 31.823 0.009 0.000 1.002 91 V HN 0.934 nan 8.190 nan 0.000 0.424 92 A N 5.627 128.381 122.820 -0.109 0.000 2.365 92 A HA 1.065 5.385 4.320 0.000 0.000 0.318 92 A C -1.113 176.497 177.584 0.043 0.000 1.091 92 A CA -0.533 51.448 52.037 -0.092 0.000 0.763 92 A CB 1.692 20.698 19.000 0.010 0.000 1.248 92 A HN 1.423 nan 8.150 nan 0.000 0.442 93 L N -0.198 121.021 121.223 -0.006 0.000 2.622 93 L HA 0.960 5.300 4.340 0.000 0.000 0.258 93 L C -1.036 175.796 176.870 -0.063 0.000 0.996 93 L CA -0.907 53.928 54.840 -0.008 0.000 0.858 93 L CB 1.358 43.409 42.059 -0.014 0.000 1.449 93 L HN 1.111 nan 8.230 nan 0.000 0.411 94 V N 0.119 119.967 119.914 -0.110 0.000 3.147 94 V HA 0.647 4.767 4.120 0.000 0.000 0.299 94 V C -1.948 174.095 176.094 -0.086 0.000 1.302 94 V CA -0.380 61.884 62.300 -0.061 0.000 1.015 94 V CB 2.392 34.217 31.823 0.003 0.000 1.086 94 V HN 0.833 nan 8.190 nan 0.000 0.437 95 W N 5.067 126.401 121.300 0.057 0.000 2.391 95 W HA 0.733 5.393 4.660 0.000 0.000 0.311 95 W C -0.158 176.391 176.519 0.050 0.000 1.087 95 W CA -0.511 56.868 57.345 0.056 0.000 1.209 95 W CB 1.927 31.416 29.460 0.047 0.000 1.273 95 W HN 0.659 nan 8.180 nan 0.000 0.482 96 V N 1.485 121.580 119.914 0.302 0.000 3.130 96 V HA 0.704 4.824 4.120 0.000 0.000 0.310 96 V C -2.791 173.403 176.094 0.166 0.000 1.158 96 V CA -3.576 58.838 62.300 0.191 0.000 1.029 96 V CB 1.715 33.614 31.823 0.126 0.000 1.057 96 V HN 0.226 nan 8.190 nan 0.000 0.436 97 P HA 0.284 nan 4.420 nan 0.000 0.269 97 P C 0.702 178.055 177.300 0.088 0.000 1.209 97 P CA 0.462 63.614 63.100 0.087 0.000 0.776 97 P CB 0.975 32.712 31.700 0.062 0.000 0.876 98 A N 3.322 126.193 122.820 0.086 0.000 2.076 98 A HA -0.203 4.117 4.320 0.000 0.000 0.220 98 A C 1.453 179.074 177.584 0.062 0.000 1.160 98 A CA 1.679 53.763 52.037 0.079 0.000 0.653 98 A CB -1.175 17.872 19.000 0.079 0.000 0.801 98 A HN 0.693 nan 8.150 nan 0.000 0.455 99 N N -0.171 118.563 118.700 0.058 0.000 2.383 99 N HA 0.025 4.765 4.740 0.000 0.000 0.192 99 N C 0.451 175.985 175.510 0.040 0.000 1.141 99 N CA 0.697 53.775 53.050 0.047 0.000 0.851 99 N CB -0.596 37.919 38.487 0.046 0.000 0.976 99 N HN 0.233 nan 8.380 nan 0.000 0.465 100 S N 0.334 116.061 115.700 0.046 0.000 2.576 100 S HA 0.138 4.608 4.470 0.000 0.000 0.276 100 S C 1.128 175.745 174.600 0.030 0.000 1.339 100 S CA -0.162 58.062 58.200 0.040 0.000 1.039 100 S CB 0.476 63.707 63.200 0.051 0.000 0.902 100 S HN 0.449 nan 8.310 nan 0.000 0.516 101 T N 1.973 116.540 114.554 0.021 0.000 3.107 101 T HA 0.427 4.777 4.350 0.000 0.000 0.249 101 T C 0.638 175.342 174.700 0.006 0.000 1.096 101 T CA 0.114 62.222 62.100 0.012 0.000 1.012 101 T CB -0.257 68.616 68.868 0.008 0.000 0.977 101 T HN 0.784 nan 8.240 nan 0.000 0.527 102 A N 2.486 125.312 122.820 0.010 0.000 2.462 102 A HA 0.527 4.847 4.320 0.000 0.000 0.243 102 A C 0.890 178.467 177.584 -0.012 0.000 1.076 102 A CA -0.247 51.790 52.037 -0.000 0.000 0.773 102 A CB -0.011 18.995 19.000 0.011 0.000 1.010 102 A HN 0.597 nan 8.150 nan 0.000 0.493 103 T N -1.208 113.327 114.554 -0.031 0.000 2.949 103 T HA 0.476 4.826 4.350 0.000 0.000 0.287 103 T C 1.248 175.906 174.700 -0.070 0.000 1.034 103 T CA 0.035 62.106 62.100 -0.047 0.000 1.018 103 T CB 1.154 69.993 68.868 -0.050 0.000 1.135 103 T HN 1.178 nan 8.240 nan 0.000 0.532 104 S N 0.237 115.886 115.700 -0.085 0.000 2.420 104 S HA -0.173 4.297 4.470 0.000 0.000 0.237 104 S C 1.836 176.348 174.600 -0.147 0.000 1.023 104 S CA 1.566 59.706 58.200 -0.100 0.000 0.991 104 S CB -1.560 61.565 63.200 -0.126 0.000 0.792 104 S HN 1.063 nan 8.310 nan 0.000 0.488 105 T N -1.001 113.438 114.554 -0.193 0.000 3.148 105 T HA 0.192 4.542 4.350 0.000 0.000 0.253 105 T C 0.948 175.476 174.700 -0.287 0.000 1.134 105 T CA -0.034 61.845 62.100 -0.367 0.000 1.051 105 T CB -0.333 68.364 68.868 -0.286 0.000 0.959 105 T HN 0.610 nan 8.240 nan 0.000 0.525 106 Q N 0.377 120.076 119.800 -0.169 0.000 2.165 106 Q HA 0.349 4.689 4.340 0.000 0.000 0.245 106 Q C 1.264 177.218 176.000 -0.077 0.000 0.841 106 Q CA -0.287 55.449 55.803 -0.112 0.000 1.078 106 Q CB 0.640 29.336 28.738 -0.070 0.000 1.169 106 Q HN 0.288 nan 8.270 nan 0.000 0.475 107 V N 0.651 120.515 119.914 -0.084 0.000 2.287 107 V HA -0.279 3.841 4.120 0.000 0.000 0.248 107 V C 1.887 177.963 176.094 -0.030 0.000 1.053 107 V CA 1.750 64.027 62.300 -0.039 0.000 1.027 107 V CB -0.244 31.569 31.823 -0.016 0.000 0.646 107 V HN 0.536 nan 8.190 nan 0.000 0.447 108 L N -0.207 120.996 121.223 -0.032 0.000 2.551 108 L HA -0.049 4.291 4.340 0.000 0.000 0.228 108 L C 1.242 178.096 176.870 -0.027 0.000 1.153 108 L CA 0.812 55.634 54.840 -0.030 0.000 0.851 108 L CB -0.370 41.671 42.059 -0.030 0.000 0.959 108 L HN 0.402 nan 8.230 nan 0.000 0.451 109 D N -0.631 119.754 120.400 -0.025 0.000 2.388 109 D HA 0.098 4.738 4.640 0.000 0.000 0.221 109 D C 0.158 176.468 176.300 0.016 0.000 1.133 109 D CA 0.303 54.297 54.000 -0.009 0.000 0.831 109 D CB 0.750 41.537 40.800 -0.021 0.000 0.962 109 D HN 0.099 nan 8.370 nan 0.000 0.502 110 T N 0.456 115.024 114.554 0.023 0.000 2.807 110 T HA 0.116 4.466 4.350 0.000 0.000 0.279 110 T C -0.332 174.423 174.700 0.091 0.000 0.993 110 T CA -0.572 61.565 62.100 0.060 0.000 0.970 110 T CB 1.576 70.470 68.868 0.045 0.000 0.950 110 T HN -0.026 nan 8.240 nan 0.000 0.441 111 Y N 2.585 122.892 120.300 0.011 0.000 2.802 111 Y HA 0.268 4.818 4.550 -0.000 0.000 0.333 111 Y C 1.373 177.290 175.900 0.028 0.000 1.244 111 Y CA 1.696 59.806 58.100 0.017 0.000 1.558 111 Y CB -0.344 38.127 38.460 0.018 0.000 1.233 111 Y HN 1.019 nan 8.280 nan 0.000 0.547 112 G N 3.102 111.637 108.800 -0.442 0.000 2.213 112 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 112 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 112 G C 0.610 175.432 174.900 -0.130 0.000 0.991 112 G CA -0.151 44.761 45.100 -0.315 0.000 0.629 112 G HN 1.301 nan 8.290 nan 0.000 0.517 113 G N 0.244 108.992 108.800 -0.087 0.000 2.265 113 G HA2 0.473 4.433 3.960 0.000 0.000 0.240 113 G HA3 0.473 4.433 3.960 0.000 0.000 0.240 113 G C 0.085 174.920 174.900 -0.110 0.000 1.270 113 G CA 0.296 45.357 45.100 -0.065 0.000 0.901 113 G HN 0.841 nan 8.290 nan 0.000 0.507 114 L N 1.162 122.293 121.223 -0.153 0.000 2.342 114 L HA 0.514 4.854 4.340 0.000 0.000 0.271 114 L C -0.230 176.387 176.870 -0.421 0.000 1.008 114 L CA -1.041 53.597 54.840 -0.336 0.000 0.818 114 L CB 2.479 44.267 42.059 -0.450 0.000 1.296 114 L HN 0.735 nan 8.230 nan 0.000 0.427 115 H N 1.574 120.270 119.070 -0.623 0.000 2.744 115 H HA 0.614 5.170 4.556 0.000 0.000 0.339 115 H C -1.593 173.422 175.328 -0.521 0.000 1.004 115 H CA -0.429 55.359 56.048 -0.432 0.000 1.257 115 H CB 1.115 30.773 29.762 -0.172 0.000 1.552 115 H HN 0.337 nan 8.280 nan 0.000 0.522 116 F N 2.831 122.748 119.950 -0.054 0.000 2.538 116 F HA 0.375 4.902 4.527 -0.000 0.000 0.325 116 F C -0.231 175.585 175.800 0.027 0.000 1.066 116 F CA -1.099 56.921 58.000 0.033 0.000 0.946 116 F CB 1.474 40.459 39.000 -0.024 0.000 1.199 116 F HN 0.478 nan 8.300 nan 0.000 0.473 117 C N 5.332 124.804 119.300 0.288 0.000 2.239 117 C HA 0.655 5.115 4.460 0.000 0.000 0.323 117 C C -0.541 174.517 174.990 0.113 0.000 1.205 117 C CA -0.671 58.451 59.018 0.173 0.000 1.584 117 C CB -1.590 26.238 27.740 0.147 0.000 2.201 117 C HN 0.510 nan 8.230 nan 0.000 0.475 118 I N 6.387 126.999 120.570 0.069 0.000 2.331 118 I HA 0.645 4.815 4.170 0.000 0.000 0.292 118 I C 1.022 177.153 176.117 0.023 0.000 0.998 118 I CA 0.898 62.213 61.300 0.026 0.000 1.267 118 I CB 0.305 38.304 38.000 -0.001 0.000 1.386 118 I HN 1.127 nan 8.210 nan 0.000 0.476 119 G N 4.226 113.036 108.800 0.016 0.000 2.756 119 G HA2 0.317 4.277 3.960 0.000 0.000 0.678 119 G HA3 0.317 4.277 3.960 0.000 0.000 0.678 119 G C 0.144 175.050 174.900 0.010 0.000 1.349 119 G CA -0.052 45.056 45.100 0.013 0.000 0.847 119 G HN 1.613 nan 8.290 nan 0.000 0.548 120 G N -1.637 107.160 108.800 -0.005 0.000 2.245 120 G HA2 0.370 4.330 3.960 0.000 0.000 0.116 120 G HA3 0.370 4.330 3.960 0.000 0.000 0.116 120 G C 1.132 176.021 174.900 -0.018 0.000 1.054 120 G CA 1.144 46.236 45.100 -0.014 0.000 0.728 120 G HN 2.350 nan 8.290 nan 0.000 0.483 121 S N -2.393 113.294 115.700 -0.021 0.000 1.825 121 S HA -0.446 4.024 4.470 0.000 0.000 0.220 121 S C 2.512 177.107 174.600 -0.009 0.000 0.934 121 S CA 3.514 61.703 58.200 -0.019 0.000 1.630 121 S CB -1.473 61.710 63.200 -0.028 0.000 2.171 121 S HN 2.061 nan 8.310 nan 0.000 0.545 122 V N 1.332 121.242 119.914 -0.007 0.000 2.719 122 V HA 0.154 4.274 4.120 0.000 0.000 0.252 122 V C 1.037 177.134 176.094 0.004 0.000 1.065 122 V CA 1.594 63.894 62.300 -0.001 0.000 1.086 122 V CB -0.789 31.033 31.823 -0.001 0.000 0.700 122 V HN 0.636 nan 8.190 nan 0.000 0.467 123 N N 0.525 119.229 118.700 0.005 0.000 2.290 123 N HA 0.076 4.816 4.740 0.000 0.000 0.269 123 N C -0.346 175.169 175.510 0.008 0.000 1.295 123 N CA 0.262 53.318 53.050 0.011 0.000 0.932 123 N CB 0.875 39.371 38.487 0.014 0.000 1.128 123 N HN 0.453 nan 8.380 nan 0.000 0.532 124 S N -0.544 115.161 115.700 0.008 0.000 2.536 124 S HA 0.325 4.795 4.470 0.000 0.000 0.298 124 S C 0.250 174.849 174.600 -0.002 0.000 1.083 124 S CA -0.811 57.391 58.200 0.002 0.000 0.995 124 S CB 1.762 64.961 63.200 -0.001 0.000 1.058 124 S HN 0.500 nan 8.310 nan 0.000 0.488 125 V N -0.335 119.580 119.914 0.001 0.000 3.043 125 V HA 0.402 4.522 4.120 0.000 0.000 0.357 125 V C 0.134 176.226 176.094 -0.003 0.000 1.372 125 V CA -0.509 61.793 62.300 0.004 0.000 1.214 125 V CB -0.670 31.166 31.823 0.022 0.000 1.224 125 V HN 0.550 nan 8.190 nan 0.000 0.507 126 K N 2.658 123.046 120.400 -0.020 0.000 2.326 126 K HA 0.373 4.693 4.320 0.000 0.000 0.275 126 K C -2.381 174.179 176.600 -0.067 0.000 1.018 126 K CA -1.362 54.906 56.287 -0.032 0.000 0.962 126 K CB 0.947 33.426 32.500 -0.036 0.000 0.953 126 K HN 0.256 nan 8.250 nan 0.000 0.475 127 P HA 0.185 nan 4.420 nan 0.000 0.272 127 P C -0.345 176.840 177.300 -0.192 0.000 1.230 127 P CA 0.053 63.064 63.100 -0.148 0.000 0.788 127 P CB 0.552 32.155 31.700 -0.161 0.000 0.949 128 I N 1.369 121.777 120.570 -0.271 0.000 2.465 128 I HA 0.309 4.479 4.170 0.000 0.000 0.291 128 I C -0.249 175.724 176.117 -0.240 0.000 1.014 128 I CA -0.644 60.478 61.300 -0.296 0.000 1.093 128 I CB 1.986 39.669 38.000 -0.527 0.000 1.267 128 I HN 0.099 nan 8.210 nan 0.000 0.431 129 D N 4.847 125.161 120.400 -0.143 0.000 2.192 129 D HA 0.520 5.160 4.640 0.000 0.000 0.246 129 D C -0.857 175.458 176.300 0.025 0.000 1.042 129 D CA -0.096 53.873 54.000 -0.051 0.000 0.847 129 D CB 2.656 43.449 40.800 -0.012 0.000 1.186 129 D HN 0.037 nan 8.370 nan 0.000 0.461 130 V N 2.608 122.590 119.914 0.113 0.000 2.398 130 V HA 0.189 4.309 4.120 0.000 0.000 0.282 130 V C 0.183 176.466 176.094 0.314 0.000 1.014 130 V CA -0.805 61.629 62.300 0.223 0.000 0.838 130 V CB 1.380 33.371 31.823 0.279 0.000 1.018 130 V HN 0.405 nan 8.190 nan 0.000 0.432 131 E N 2.632 122.942 120.200 0.184 0.000 2.373 131 E HA 0.542 4.892 4.350 0.000 0.000 0.267 131 E C 0.281 176.824 176.600 -0.095 0.000 1.032 131 E CA -0.142 56.290 56.400 0.053 0.000 0.889 131 E CB 1.234 30.959 29.700 0.042 0.000 0.984 131 E HN 0.844 nan 8.360 nan 0.000 0.425 132 A N 3.994 126.507 122.820 -0.511 0.000 2.328 132 A HA 0.136 4.456 4.320 0.000 0.000 0.284 132 A C -0.057 177.253 177.584 -0.456 0.000 1.160 132 A CA -0.551 50.892 52.037 -0.991 0.000 0.818 132 A CB 0.428 18.434 19.000 -1.656 0.000 1.087 132 A HN 0.575 nan 8.150 nan 0.000 0.504 133 N N 3.099 121.634 118.700 -0.275 0.000 2.415 133 N HA 0.112 4.852 4.740 0.000 0.000 0.250 133 N C 0.347 175.768 175.510 -0.148 0.000 1.127 133 N CA -0.078 52.887 53.050 -0.142 0.000 0.945 133 N CB 0.314 38.770 38.487 -0.051 0.000 1.196 133 N HN 0.648 nan 8.380 nan 0.000 0.499 134 L N 2.405 123.540 121.223 -0.146 0.000 2.675 134 L HA -0.020 4.320 4.340 0.000 0.000 0.239 134 L C 1.786 178.607 176.870 -0.081 0.000 1.151 134 L CA 0.529 55.293 54.840 -0.126 0.000 0.905 134 L CB -0.495 41.492 42.059 -0.120 0.000 1.057 134 L HN 0.566 nan 8.230 nan 0.000 0.435 135 T N -5.796 108.721 114.554 -0.061 0.000 3.015 135 T HA 0.040 4.390 4.350 0.000 0.000 0.250 135 T C 1.381 176.058 174.700 -0.038 0.000 1.057 135 T CA 0.164 62.238 62.100 -0.043 0.000 1.066 135 T CB 0.014 68.866 68.868 -0.026 0.000 0.959 135 T HN 0.325 nan 8.240 nan 0.000 0.488 136 N N 0.816 119.496 118.700 -0.033 0.000 2.245 136 N HA 0.236 4.976 4.740 0.000 0.000 0.185 136 N C 0.022 175.515 175.510 -0.028 0.000 1.036 136 N CA 0.232 53.272 53.050 -0.016 0.000 0.857 136 N CB -0.020 38.474 38.487 0.012 0.000 1.015 136 N HN 0.281 nan 8.380 nan 0.000 0.436 137 L N 1.745 122.942 121.223 -0.044 0.000 2.395 137 L HA 0.148 4.488 4.340 0.000 0.000 0.269 137 L C 0.293 177.114 176.870 -0.082 0.000 1.133 137 L CA -0.614 54.197 54.840 -0.049 0.000 0.812 137 L CB 0.293 42.315 42.059 -0.062 0.000 1.125 137 L HN 0.160 nan 8.230 nan 0.000 0.452 138 N N 4.096 122.742 118.700 -0.090 0.000 2.420 138 N HA 0.103 4.843 4.740 0.000 0.000 0.262 138 N C -1.686 173.745 175.510 -0.131 0.000 1.144 138 N CA -1.764 51.194 53.050 -0.152 0.000 0.952 138 N CB 1.170 39.525 38.487 -0.221 0.000 1.081 138 N HN 0.329 nan 8.380 nan 0.000 0.480 139 P HA 0.031 nan 4.420 nan 0.000 0.236 139 P C 0.234 177.482 177.300 -0.088 0.000 1.177 139 P CA 0.580 63.623 63.100 -0.096 0.000 0.773 139 P CB 0.303 31.955 31.700 -0.080 0.000 0.878 140 I N 2.410 122.903 120.570 -0.128 0.000 2.293 140 I HA 0.082 4.252 4.170 0.000 0.000 0.299 140 I C 1.933 178.049 176.117 -0.002 0.000 1.153 140 I CA -0.256 60.982 61.300 -0.104 0.000 1.302 140 I CB 0.142 38.076 38.000 -0.111 0.000 1.460 140 I HN -0.112 nan 8.210 nan 0.000 0.552 141 I N 2.054 122.614 120.570 -0.017 0.000 3.684 141 I HA 0.207 4.377 4.170 0.000 0.000 0.304 141 I C 0.626 176.761 176.117 0.031 0.000 1.278 141 I CA 0.400 61.716 61.300 0.026 0.000 1.272 141 I CB -0.103 37.903 38.000 0.010 0.000 1.029 141 I HN 0.414 nan 8.210 nan 0.000 0.458 142 K N 1.560 121.955 120.400 -0.009 0.000 2.571 142 K HA 0.761 5.081 4.320 0.000 0.000 0.252 142 K C -1.527 175.046 176.600 -0.046 0.000 0.956 142 K CA -0.344 55.941 56.287 -0.004 0.000 0.822 142 K CB 2.239 34.746 32.500 0.013 0.000 1.286 142 K HN 0.247 nan 8.250 nan 0.000 0.439 143 A N 1.529 124.358 122.820 0.015 0.000 2.493 143 A HA 0.417 4.737 4.320 0.000 0.000 0.300 143 A C 0.089 177.695 177.584 0.036 0.000 1.152 143 A CA -0.533 51.549 52.037 0.075 0.000 0.643 143 A CB 0.907 19.989 19.000 0.137 0.000 1.316 143 A HN 0.526 nan 8.150 nan 0.000 0.469 144 S N -0.150 115.586 115.700 0.059 0.000 2.423 144 S HA 0.027 4.497 4.470 0.000 0.000 0.231 144 S C 0.826 175.380 174.600 -0.077 0.000 1.014 144 S CA 1.784 59.986 58.200 0.004 0.000 0.965 144 S CB -0.191 63.022 63.200 0.022 0.000 0.785 144 S HN 0.799 nan 8.310 nan 0.000 0.495 145 T N 2.064 116.513 114.554 -0.175 0.000 2.902 145 T HA 0.369 4.719 4.350 0.000 0.000 0.283 145 T C -0.161 174.250 174.700 -0.483 0.000 1.009 145 T CA -0.396 61.491 62.100 -0.355 0.000 1.051 145 T CB 1.629 70.120 68.868 -0.629 0.000 0.999 145 T HN -0.053 nan 8.240 nan 0.000 0.474 146 T N 3.118 117.442 114.554 -0.384 0.000 2.771 146 T HA 0.496 4.846 4.350 0.000 0.000 0.291 146 T C -0.478 174.023 174.700 -0.332 0.000 0.954 146 T CA -0.230 61.709 62.100 -0.269 0.000 1.045 146 T CB -0.082 68.716 68.868 -0.117 0.000 0.917 146 T HN 0.337 nan 8.240 nan 0.000 0.484 147 F N 1.428 121.383 119.950 0.007 0.000 2.458 147 F HA 0.355 4.882 4.527 0.000 0.000 0.330 147 F C 1.872 177.678 175.800 0.011 0.000 1.082 147 F CA -0.968 57.037 58.000 0.009 0.000 0.995 147 F CB 1.766 40.769 39.000 0.004 0.000 1.170 147 F HN 0.604 nan 8.300 nan 0.000 0.478 148 T N -4.030 110.664 114.554 0.232 0.000 3.040 148 T HA 0.006 4.356 4.350 0.000 0.000 0.250 148 T C 0.338 175.101 174.700 0.105 0.000 1.058 148 T CA 0.082 62.260 62.100 0.129 0.000 0.988 148 T CB -0.271 68.654 68.868 0.095 0.000 0.993 148 T HN 0.534 nan 8.240 nan 0.000 0.519 149 D N 2.364 122.826 120.400 0.103 0.000 2.738 149 D HA 0.131 4.771 4.640 0.000 0.000 0.246 149 D C 0.555 176.876 176.300 0.034 0.000 1.270 149 D CA -0.409 53.624 54.000 0.055 0.000 0.833 149 D CB -0.561 40.255 40.800 0.027 0.000 1.040 149 D HN 0.448 nan 8.370 nan 0.000 0.487 150 T N -2.719 111.870 114.554 0.058 0.000 2.788 150 T HA 0.425 4.775 4.350 0.000 0.000 0.287 150 T C -2.569 172.171 174.700 0.067 0.000 1.007 150 T CA -1.754 60.371 62.100 0.042 0.000 1.005 150 T CB 0.824 69.730 68.868 0.063 0.000 1.012 150 T HN -0.153 nan 8.240 nan 0.000 0.530 151 P HA 0.290 nan 4.420 nan 0.000 0.267 151 P C -0.795 176.653 177.300 0.247 0.000 1.205 151 P CA -0.199 62.987 63.100 0.142 0.000 0.765 151 P CB 0.285 32.016 31.700 0.051 0.000 0.828 152 K N 3.405 123.990 120.400 0.309 0.000 2.443 152 K HA 0.538 4.858 4.320 0.000 0.000 0.252 152 K C -1.619 175.141 176.600 0.267 0.000 0.933 152 K CA -0.980 55.455 56.287 0.246 0.000 0.792 152 K CB 1.014 33.601 32.500 0.144 0.000 1.185 152 K HN 0.253 nan 8.250 nan 0.000 0.425 153 L N 5.794 127.086 121.223 0.115 0.000 2.296 153 L HA 0.487 4.827 4.340 0.000 0.000 0.286 153 L C -1.656 175.166 176.870 -0.079 0.000 1.023 153 L CA -0.368 54.352 54.840 -0.201 0.000 0.812 153 L CB 1.072 42.793 42.059 -0.562 0.000 1.223 153 L HN 0.654 nan 8.230 nan 0.000 0.421 154 L N 6.427 127.595 121.223 -0.092 0.000 2.307 154 L HA 0.553 4.893 4.340 0.000 0.000 0.284 154 L C -1.108 175.771 176.870 0.015 0.000 1.023 154 L CA -0.857 53.951 54.840 -0.053 0.000 0.810 154 L CB 1.335 43.368 42.059 -0.043 0.000 1.231 154 L HN 0.713 nan 8.230 nan 0.000 0.423 155 Y N 2.247 122.522 120.300 -0.042 0.000 2.562 155 Y HA 0.696 5.246 4.550 0.000 0.000 0.345 155 Y C -1.733 174.225 175.900 0.095 0.000 1.045 155 Y CA -1.499 56.595 58.100 -0.010 0.000 1.028 155 Y CB 1.383 39.811 38.460 -0.053 0.000 1.297 155 Y HN 0.443 nan 8.280 nan 0.000 0.463 156 Y N 1.538 121.907 120.300 0.115 0.000 2.492 156 Y HA 0.712 5.262 4.550 0.000 0.000 0.346 156 Y C -1.392 174.561 175.900 0.088 0.000 0.997 156 Y CA -0.956 57.168 58.100 0.040 0.000 1.025 156 Y CB 2.377 40.834 38.460 -0.005 0.000 1.263 156 Y HN 0.930 nan 8.280 nan 0.000 0.454 157 S N 5.741 121.189 115.700 -0.419 0.000 2.548 157 S HA 0.594 5.064 4.470 0.000 0.000 0.276 157 S C -1.920 172.373 174.600 -0.513 0.000 1.129 157 S CA -0.815 57.177 58.200 -0.346 0.000 0.931 157 S CB 0.933 64.070 63.200 -0.105 0.000 1.068 157 S HN 0.602 nan 8.310 nan 0.000 0.480 158 K N 2.467 122.647 120.400 -0.366 0.000 2.323 158 K HA 0.716 5.036 4.320 0.000 0.000 0.259 158 K C -0.509 176.022 176.600 -0.114 0.000 0.947 158 K CA -0.535 55.603 56.287 -0.248 0.000 0.819 158 K CB 1.795 34.202 32.500 -0.155 0.000 1.109 158 K HN 0.715 nan 8.250 nan 0.000 0.429 159 A N 2.675 125.444 122.820 -0.085 0.000 2.299 159 A HA 0.402 4.722 4.320 0.000 0.000 0.332 159 A C -0.277 177.299 177.584 -0.013 0.000 1.131 159 A CA -0.661 51.347 52.037 -0.048 0.000 0.844 159 A CB 0.708 19.669 19.000 -0.065 0.000 1.251 159 A HN 0.580 nan 8.150 nan 0.000 0.486 160 Q N 0.130 119.942 119.800 0.020 0.000 2.361 160 Q HA 0.178 4.518 4.340 0.000 0.000 0.276 160 Q C 1.463 177.482 176.000 0.031 0.000 1.022 160 Q CA 0.616 56.451 55.803 0.053 0.000 0.898 160 Q CB 0.852 29.674 28.738 0.141 0.000 1.246 160 Q HN 0.844 nan 8.270 nan 0.000 0.410 161 A N 2.978 125.817 122.820 0.031 0.000 1.883 161 A HA -0.119 4.201 4.320 0.000 0.000 0.217 161 A C 1.013 178.610 177.584 0.021 0.000 1.186 161 A CA 1.589 53.638 52.037 0.020 0.000 0.624 161 A CB -0.077 18.936 19.000 0.021 0.000 0.822 161 A HN 0.612 nan 8.150 nan 0.000 0.444 162 T N 1.186 115.768 114.554 0.046 0.000 3.316 162 T HA 0.564 4.914 4.350 0.000 0.000 0.341 162 T C 0.085 174.830 174.700 0.077 0.000 1.397 162 T CA 0.289 62.423 62.100 0.058 0.000 1.085 162 T CB 0.196 69.114 68.868 0.083 0.000 1.160 162 T HN 0.548 nan 8.240 nan 0.000 0.694 163 A N 4.972 127.780 122.820 -0.020 0.000 2.287 163 A HA 0.772 5.092 4.320 0.000 0.000 0.273 163 A C -1.845 175.546 177.584 -0.323 0.000 1.091 163 A CA -1.400 50.550 52.037 -0.145 0.000 0.817 163 A CB 0.111 19.036 19.000 -0.126 0.000 1.069 163 A HN 0.447 nan 8.150 nan 0.000 0.492 164 P HA 0.280 nan 4.420 nan 0.000 0.277 164 P C 0.339 177.440 177.300 -0.332 0.000 1.271 164 P CA 0.051 62.737 63.100 -0.690 0.000 0.795 164 P CB 0.578 31.662 31.700 -1.026 0.000 1.101 165 T N -4.425 109.986 114.554 -0.239 0.000 3.040 165 T HA 0.182 4.532 4.350 0.000 0.000 0.250 165 T C 0.735 175.375 174.700 -0.100 0.000 1.058 165 T CA 0.034 62.055 62.100 -0.131 0.000 0.988 165 T CB -0.163 68.659 68.868 -0.077 0.000 0.993 165 T HN 0.245 nan 8.240 nan 0.000 0.519 166 S N 2.874 118.494 115.700 -0.134 0.000 2.532 166 S HA 0.607 5.077 4.470 0.000 0.000 0.301 166 S C -2.707 171.802 174.600 -0.152 0.000 1.083 166 S CA -1.337 56.819 58.200 -0.073 0.000 1.025 166 S CB 1.870 65.088 63.200 0.031 0.000 1.056 166 S HN 0.179 nan 8.310 nan 0.000 0.494 167 P HA 0.127 nan 4.420 nan 0.000 0.272 167 P C 0.616 177.765 177.300 -0.252 0.000 1.223 167 P CA -0.156 62.795 63.100 -0.248 0.000 0.784 167 P CB 0.376 31.840 31.700 -0.392 0.000 0.923 168 T N -1.775 112.645 114.554 -0.223 0.000 3.067 168 T HA 0.138 4.488 4.350 0.000 0.000 0.257 168 T C 0.839 175.457 174.700 -0.138 0.000 1.105 168 T CA 0.303 62.314 62.100 -0.149 0.000 1.104 168 T CB -0.828 67.988 68.868 -0.087 0.000 0.925 168 T HN 0.744 nan 8.240 nan 0.000 0.498 169 C N -0.847 118.312 119.300 -0.235 0.000 3.312 169 C HA 0.776 5.236 4.460 0.000 0.000 0.332 169 C C -1.817 172.986 174.990 -0.313 0.000 1.340 169 C CA -2.118 56.793 59.018 -0.178 0.000 1.265 169 C CB 0.088 27.792 27.740 -0.059 0.000 1.563 169 C HN 0.325 nan 8.230 nan 0.000 0.471 170 Y N 0.638 120.972 120.300 0.057 0.000 2.429 170 Y HA 0.725 5.275 4.550 0.000 0.000 0.342 170 Y C -0.129 175.827 175.900 0.094 0.000 1.004 170 Y CA -0.839 57.282 58.100 0.036 0.000 1.075 170 Y CB 1.766 40.214 38.460 -0.020 0.000 1.214 170 Y HN 0.790 nan 8.280 nan 0.000 0.455 171 L N 4.067 125.382 121.223 0.153 0.000 2.305 171 L HA 0.739 5.079 4.340 0.000 0.000 0.284 171 L C -0.269 176.652 176.870 0.086 0.000 1.013 171 L CA -0.066 54.798 54.840 0.040 0.000 0.819 171 L CB 1.035 42.966 42.059 -0.214 0.000 1.227 171 L HN 0.752 nan 8.230 nan 0.000 0.417 172 T N 2.983 117.630 114.554 0.155 0.000 2.901 172 T HA 0.768 5.118 4.350 0.000 0.000 0.293 172 T C -0.294 174.509 174.700 0.170 0.000 1.084 172 T CA -0.762 61.437 62.100 0.165 0.000 1.008 172 T CB 1.475 70.478 68.868 0.225 0.000 1.170 172 T HN 0.712 nan 8.240 nan 0.000 0.509 173 I N -0.924 119.771 120.570 0.208 0.000 2.569 173 I HA 0.788 4.958 4.170 0.000 0.000 0.296 173 I C -0.867 175.388 176.117 0.230 0.000 1.028 173 I CA -1.035 60.425 61.300 0.267 0.000 1.082 173 I CB 2.155 40.383 38.000 0.381 0.000 1.264 173 I HN 0.927 nan 8.210 nan 0.000 0.429 174 Q N 3.771 123.619 119.800 0.080 0.000 2.379 174 Q HA 0.784 5.124 4.340 0.000 0.000 0.278 174 Q C -1.213 174.508 176.000 -0.466 0.000 1.068 174 Q CA -0.576 55.089 55.803 -0.230 0.000 0.816 174 Q CB 2.880 31.559 28.738 -0.098 0.000 1.387 174 Q HN 1.157 nan 8.270 nan 0.000 0.413 175 G N 1.495 109.646 108.800 -1.082 0.000 2.348 175 G HA2 0.275 4.235 3.960 0.000 0.000 0.296 175 G HA3 0.275 4.235 3.960 0.000 0.000 0.296 175 G C -1.894 172.557 174.900 -0.749 0.000 1.258 175 G CA -0.598 44.096 45.100 -0.677 0.000 0.868 175 G HN 0.499 nan 8.290 nan 0.000 0.488 176 Q N -0.535 119.164 119.800 -0.169 0.000 2.347 176 Q HA 0.625 4.965 4.340 0.000 0.000 0.271 176 Q C -1.369 174.749 176.000 0.198 0.000 1.064 176 Q CA -0.651 55.159 55.803 0.012 0.000 0.800 176 Q CB 3.203 31.923 28.738 -0.030 0.000 1.304 176 Q HN 0.562 nan 8.270 nan 0.000 0.438 177 I N 1.529 122.244 120.570 0.241 0.000 2.406 177 I HA 0.283 4.453 4.170 0.000 0.000 0.290 177 I C -0.734 175.428 176.117 0.074 0.000 0.999 177 I CA -0.520 60.880 61.300 0.165 0.000 1.124 177 I CB 1.338 39.431 38.000 0.156 0.000 1.289 177 I HN 0.598 nan 8.210 nan 0.000 0.441 178 E N 7.780 128.006 120.200 0.043 0.000 2.223 178 E HA 0.372 4.722 4.350 0.000 0.000 0.282 178 E C -1.217 175.370 176.600 -0.021 0.000 1.046 178 E CA -0.288 56.122 56.400 0.017 0.000 0.857 178 E CB 1.237 30.962 29.700 0.042 0.000 1.055 178 E HN 0.476 nan 8.360 nan 0.000 0.409 179 L N 2.436 123.580 121.223 -0.132 0.000 2.346 179 L HA 0.548 4.888 4.340 0.000 0.000 0.274 179 L C -0.041 176.653 176.870 -0.294 0.000 1.007 179 L CA -0.559 54.082 54.840 -0.331 0.000 0.818 179 L CB 1.705 43.268 42.059 -0.827 0.000 1.284 179 L HN 0.586 nan 8.230 nan 0.000 0.424 180 S N -0.310 115.326 115.700 -0.107 0.000 2.588 180 S HA 0.609 5.079 4.470 0.000 0.000 0.269 180 S C -0.715 174.058 174.600 0.289 0.000 1.157 180 S CA -0.804 57.447 58.200 0.085 0.000 0.824 180 S CB 1.737 64.968 63.200 0.052 0.000 1.126 180 S HN 0.549 nan 8.310 nan 0.000 0.464 181 S N 1.535 117.383 115.700 0.247 0.000 3.590 181 S HA -0.049 4.421 4.470 0.000 0.000 0.527 181 S C -2.674 172.047 174.600 0.201 0.000 0.745 181 S CA 0.079 58.395 58.200 0.193 0.000 1.392 181 S CB -1.350 61.935 63.200 0.142 0.000 0.906 181 S HN 0.783 nan 8.310 nan 0.000 0.760 182 P HA 0.114 nan 4.420 nan 0.000 0.263 182 P C -0.359 176.890 177.300 -0.084 0.000 1.175 182 P CA -0.228 62.804 63.100 -0.112 0.000 0.761 182 P CB 0.367 32.018 31.700 -0.082 0.000 0.794 183 L N 5.353 126.484 121.223 -0.154 0.000 2.294 183 L HA 0.310 4.650 4.340 0.000 0.000 0.283 183 L C -0.823 175.988 176.870 -0.097 0.000 1.015 183 L CA -0.555 54.237 54.840 -0.080 0.000 0.831 183 L CB 0.095 42.126 42.059 -0.047 0.000 1.217 183 L HN 0.175 nan 8.230 nan 0.000 0.420 184 L N 5.929 127.113 121.223 -0.065 0.000 2.615 184 L HA 0.142 4.482 4.340 0.000 0.000 0.271 184 L C 0.469 177.306 176.870 -0.055 0.000 1.183 184 L CA 0.359 55.163 54.840 -0.060 0.000 0.933 184 L CB -0.286 41.749 42.059 -0.039 0.000 1.199 184 L HN 0.658 nan 8.230 nan 0.000 0.487 185 Q N 1.824 121.586 119.800 -0.064 0.000 2.873 185 Q HA 0.603 4.943 4.340 0.000 0.000 0.297 185 Q C 0.377 176.350 176.000 -0.046 0.000 1.064 185 Q CA -0.356 55.415 55.803 -0.053 0.000 0.816 185 Q CB 1.891 30.590 28.738 -0.064 0.000 1.481 185 Q HN 0.627 nan 8.270 nan 0.000 0.488 186 A N 0.517 123.313 122.820 -0.039 0.000 2.054 186 A HA 0.380 4.700 4.320 0.000 0.000 0.221 186 A C 0.599 178.163 177.584 -0.032 0.000 1.587 186 A CA 1.432 53.450 52.037 -0.032 0.000 0.664 186 A CB -0.090 18.894 19.000 -0.026 0.000 1.248 186 A HN 0.778 nan 8.150 nan 0.000 0.527 187 S N -3.374 112.308 115.700 -0.031 0.000 2.680 187 S HA 0.575 5.045 4.470 0.000 0.000 0.276 187 S C -0.506 174.076 174.600 -0.029 0.000 1.189 187 S CA 0.144 58.327 58.200 -0.029 0.000 0.909 187 S CB 0.503 63.689 63.200 -0.023 0.000 1.227 187 S HN 0.803 nan 8.310 nan 0.000 0.501 188 S N 0.000 115.685 115.700 -0.025 0.000 2.498 188 S HA 0.000 4.470 4.470 0.000 0.000 0.327 188 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 188 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517