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 1zgv_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKEXXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFG 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.109 174.090 0.031 0.000 1.270 1 c CA 0.000 56.305 56.329 -0.040 0.000 1.963 1 c CB 0.000 42.442 42.510 -0.113 0.000 2.134 2 G N 0.868 109.724 108.800 0.094 0.000 2.189 2 G HA2 -0.208 3.706 3.960 -0.077 0.000 0.267 2 G HA3 -0.208 3.706 3.960 -0.077 0.000 0.267 2 G C -0.295 174.818 174.900 0.354 0.000 0.975 2 G CA 0.772 45.956 45.100 0.140 0.000 0.644 2 G HN 1.359 nan 8.290 nan 0.000 0.537 3 L N 0.862 122.270 121.223 0.309 0.000 2.276 3 L HA 0.492 4.785 4.340 -0.077 0.000 0.286 3 L C 0.786 177.649 176.870 -0.011 0.000 1.024 3 L CA -0.898 54.050 54.840 0.181 0.000 0.826 3 L CB 1.264 43.380 42.059 0.095 0.000 1.211 3 L HN 0.075 nan 8.230 nan 0.000 0.422 4 R N 3.917 124.480 120.500 0.105 0.000 2.298 4 R HA 0.171 4.465 4.340 -0.077 0.000 0.310 4 R C -1.615 174.624 176.300 -0.101 0.000 1.068 4 R CA -1.580 54.501 56.100 -0.032 0.000 0.957 4 R CB 0.742 31.113 30.300 0.118 0.000 1.003 4 R HN 0.307 nan 8.270 nan 0.000 0.454 5 P HA -0.201 nan 4.420 nan 0.000 0.216 5 P C 0.631 177.811 177.300 -0.199 0.000 1.154 5 P CA 1.425 64.396 63.100 -0.215 0.000 0.865 5 P CB 0.206 31.761 31.700 -0.241 0.000 0.789 6 L N -4.091 116.988 121.223 -0.239 0.000 2.591 6 L HA 0.098 4.392 4.340 -0.077 0.000 0.228 6 L C 1.176 177.582 176.870 -0.774 0.000 1.133 6 L CA 0.429 54.992 54.840 -0.462 0.000 0.880 6 L CB -0.237 41.496 42.059 -0.543 0.000 1.033 6 L HN -0.017 nan 8.230 nan 0.000 0.450 7 F N -0.934 118.975 119.950 -0.068 0.000 1.996 7 F HA 0.124 4.603 4.527 -0.081 0.000 0.222 7 F C 2.109 177.916 175.800 0.011 0.000 1.203 7 F CA -0.333 57.660 58.000 -0.012 0.000 1.296 7 F CB -0.237 38.779 39.000 0.027 0.000 1.782 7 F HN -0.311 nan 8.300 nan 0.000 0.334 8 E N 1.144 121.505 120.200 0.268 0.000 2.114 8 E HA -0.197 4.107 4.350 -0.077 0.000 0.199 8 E C 1.640 178.279 176.600 0.066 0.000 1.008 8 E CA 1.644 58.139 56.400 0.157 0.000 0.810 8 E CB -0.278 29.524 29.700 0.170 0.000 0.739 8 E HN 0.263 nan 8.360 nan 0.000 0.456 9 K N 0.050 120.464 120.400 0.023 0.000 2.439 9 K HA -0.026 4.247 4.320 -0.077 0.000 0.197 9 K C 1.182 177.763 176.600 -0.031 0.000 1.041 9 K CA 0.728 57.005 56.287 -0.017 0.000 0.970 9 K CB 0.139 32.607 32.500 -0.054 0.000 0.773 9 K HN 0.019 nan 8.250 nan 0.000 0.479 10 K N -0.246 120.130 120.400 -0.040 0.000 2.374 10 K HA 0.094 4.367 4.320 -0.077 0.000 0.202 10 K C 0.109 176.692 176.600 -0.027 0.000 1.040 10 K CA -0.002 56.251 56.287 -0.056 0.000 1.085 10 K CB 0.967 33.401 32.500 -0.112 0.000 0.873 10 K HN -0.123 nan 8.250 nan 0.000 0.539 11 S N 1.095 116.799 115.700 0.006 0.000 3.698 11 S HA -0.135 4.289 4.470 -0.077 0.000 0.338 11 S C -0.261 174.361 174.600 0.037 0.000 1.089 11 S CA 0.275 58.490 58.200 0.026 0.000 0.991 11 S CB -1.273 61.933 63.200 0.010 0.000 0.909 11 S HN 0.257 nan 8.310 nan 0.000 0.485 12 L N 1.184 122.441 121.223 0.056 0.000 2.334 12 L HA 0.616 4.910 4.340 -0.077 0.000 0.276 12 L C 0.758 177.780 176.870 0.252 0.000 1.014 12 L CA -0.823 54.066 54.840 0.082 0.000 0.815 12 L CB 1.509 43.544 42.059 -0.040 0.000 1.268 12 L HN 0.303 nan 8.230 nan 0.000 0.428 13 E N 1.754 122.096 120.200 0.236 0.000 2.803 13 E HA 0.737 5.041 4.350 -0.077 0.000 0.250 13 E C -0.428 176.353 176.600 0.301 0.000 1.102 13 E CA -0.584 55.966 56.400 0.250 0.000 1.017 13 E CB 1.504 31.280 29.700 0.127 0.000 1.346 13 E HN 0.425 nan 8.360 nan 0.000 0.532 17 V N 5.806 125.755 119.914 0.058 0.000 2.394 17 V HA 0.481 4.554 4.120 -0.077 0.000 0.282 17 V C 0.646 176.774 176.094 0.055 0.000 1.031 17 V CA -0.294 62.038 62.300 0.053 0.000 0.881 17 V CB 1.339 33.195 31.823 0.055 0.000 0.982 17 V HN 0.854 nan 8.190 nan 0.000 0.451 18 E N 1.746 121.972 120.200 0.043 0.000 2.694 18 E HA -0.164 4.139 4.350 -0.077 0.000 0.272 18 E C 0.448 177.074 176.600 0.043 0.000 1.040 18 E CA 1.012 57.435 56.400 0.040 0.000 0.809 18 E CB -1.177 28.549 29.700 0.045 0.000 1.389 18 E HN 0.988 nan 8.360 nan 0.000 0.413 19 G N -0.197 108.624 108.800 0.034 0.000 2.753 19 G HA2 0.718 4.632 3.960 -0.077 0.000 0.285 19 G HA3 0.718 4.632 3.960 -0.077 0.000 0.285 19 G C -0.071 174.836 174.900 0.012 0.000 1.344 19 G CA 0.288 45.404 45.100 0.025 0.000 1.050 19 G HN 0.290 nan 8.290 nan 0.000 0.532 20 S N -1.079 114.622 115.700 0.000 0.000 2.667 20 S HA 0.528 4.952 4.470 -0.077 0.000 0.292 20 S C -1.325 173.267 174.600 -0.013 0.000 1.126 20 S CA -0.874 57.327 58.200 0.000 0.000 0.881 20 S CB 2.096 65.299 63.200 0.005 0.000 1.132 20 S HN 0.384 nan 8.310 nan 0.000 0.492 21 D N 1.596 121.996 120.400 0.000 0.000 2.424 21 D HA 0.484 5.077 4.640 -0.077 0.000 0.244 21 D C 0.489 176.800 176.300 0.018 0.000 1.134 21 D CA 0.352 54.354 54.000 0.004 0.000 0.881 21 D CB 1.039 41.861 40.800 0.037 0.000 1.191 21 D HN 0.827 nan 8.370 nan 0.000 0.445 22 A N 2.874 125.702 122.820 0.015 0.000 2.332 22 A HA 0.221 4.495 4.320 -0.077 0.000 0.258 22 A C 0.455 178.124 177.584 0.142 0.000 1.087 22 A CA -0.410 51.643 52.037 0.026 0.000 0.802 22 A CB 0.410 19.386 19.000 -0.039 0.000 1.042 22 A HN 0.527 nan 8.150 nan 0.000 0.489 23 E N 0.762 120.996 120.200 0.057 0.000 2.319 23 E HA 0.282 4.585 4.350 -0.077 0.000 0.268 23 E C -0.338 176.285 176.600 0.039 0.000 1.050 23 E CA -0.748 55.697 56.400 0.074 0.000 0.878 23 E CB 0.772 30.552 29.700 0.134 0.000 1.066 23 E HN 0.459 nan 8.360 nan 0.000 0.406 24 I N 1.839 122.375 120.570 -0.057 0.000 2.752 24 I HA -0.069 4.055 4.170 -0.077 0.000 0.289 24 I C 1.553 177.734 176.117 0.108 0.000 1.197 24 I CA 1.130 62.372 61.300 -0.096 0.000 1.432 24 I CB -0.457 37.481 38.000 -0.104 0.000 1.359 24 I HN 0.966 nan 8.210 nan 0.000 0.571 25 G N 5.405 114.277 108.800 0.121 0.000 2.175 25 G HA2 -0.367 3.547 3.960 -0.077 0.000 0.265 25 G HA3 -0.367 3.547 3.960 -0.077 0.000 0.265 25 G C 1.018 175.967 174.900 0.080 0.000 0.979 25 G CA 0.719 45.884 45.100 0.109 0.000 0.663 25 G HN 0.660 nan 8.290 nan 0.000 0.533 26 M N 0.049 119.622 119.600 -0.045 0.000 2.296 26 M HA 0.159 4.593 4.480 -0.077 0.000 0.265 26 M C 0.707 176.593 176.300 -0.690 0.000 1.064 26 M CA 1.948 56.991 55.300 -0.427 0.000 1.109 26 M CB 0.218 32.593 32.600 -0.375 0.000 1.396 26 M HN 0.170 nan 8.290 nan 0.000 0.430 27 S N 1.002 116.294 115.700 -0.681 0.000 2.204 27 S HA 0.285 4.709 4.470 -0.077 0.000 0.147 27 S C -2.020 171.950 174.600 -1.050 0.000 1.711 27 S CA -0.970 56.530 58.200 -1.166 0.000 1.274 27 S CB 0.986 63.759 63.200 -0.712 0.000 1.257 27 S HN 0.303 nan 8.310 nan 0.000 0.404 28 P HA -0.035 nan 4.420 nan 0.000 0.231 28 P C 0.511 177.660 177.300 -0.251 0.000 1.158 28 P CA 0.635 63.476 63.100 -0.432 0.000 0.763 28 P CB -0.255 31.293 31.700 -0.254 0.000 0.805 29 W N -1.010 120.289 121.300 -0.001 0.000 3.211 29 W HA 0.428 5.047 4.660 -0.068 0.000 0.292 29 W C 0.578 177.127 176.519 0.049 0.000 1.268 29 W CA -0.689 56.664 57.345 0.013 0.000 1.702 29 W CB -1.395 28.055 29.460 -0.017 0.000 1.092 29 W HN -0.176 nan 8.180 nan 0.000 0.643 30 Q N 2.328 122.142 119.800 0.023 0.000 2.311 30 Q HA 0.325 4.619 4.340 -0.077 0.000 0.272 30 Q C -0.743 175.402 176.000 0.242 0.000 1.012 30 Q CA 0.254 56.130 55.803 0.121 0.000 0.891 30 Q CB 0.943 29.628 28.738 -0.088 0.000 1.201 30 Q HN 0.119 nan 8.270 nan 0.000 0.391 31 V N 5.447 125.543 119.914 0.303 0.000 2.769 31 V HA 0.480 4.554 4.120 -0.077 0.000 0.312 31 V C -0.407 175.925 176.094 0.397 0.000 1.061 31 V CA -0.904 61.581 62.300 0.310 0.000 0.931 31 V CB 1.949 33.915 31.823 0.238 0.000 1.010 31 V HN 0.938 nan 8.190 nan 0.000 0.433 32 M N 4.623 124.389 119.600 0.278 0.000 2.227 32 M HA 0.560 4.994 4.480 -0.077 0.000 0.335 32 M C -1.619 174.767 176.300 0.143 0.000 1.053 32 M CA -0.600 54.808 55.300 0.181 0.000 0.973 32 M CB 1.243 33.699 32.600 -0.240 0.000 1.623 32 M HN 0.544 nan 8.290 nan 0.000 0.434 33 L N 5.577 126.900 121.223 0.165 0.000 2.278 33 L HA 0.388 4.682 4.340 -0.077 0.000 0.287 33 L C -1.172 175.805 176.870 0.179 0.000 1.072 33 L CA -0.248 54.679 54.840 0.145 0.000 0.819 33 L CB 0.651 42.773 42.059 0.106 0.000 1.176 33 L HN 0.637 nan 8.230 nan 0.000 0.435 34 F N 4.516 124.457 119.950 -0.014 0.000 2.467 34 F HA 0.482 4.975 4.527 -0.057 0.000 0.336 34 F C 0.423 176.209 175.800 -0.024 0.000 1.123 34 F CA -0.595 57.385 58.000 -0.033 0.000 0.964 34 F CB 1.265 40.234 39.000 -0.051 0.000 1.136 34 F HN 0.407 nan 8.300 nan 0.000 0.447 35 R N 1.799 121.989 120.500 -0.518 0.000 2.542 35 R HA 0.448 4.742 4.340 -0.077 0.000 0.227 35 R C -0.315 175.677 176.300 -0.514 0.000 1.257 35 R CA -0.530 55.336 56.100 -0.390 0.000 1.053 35 R CB 0.559 30.674 30.300 -0.308 0.000 1.463 35 R HN 0.669 nan 8.270 nan 0.000 0.550 36 S N 2.592 118.214 115.700 -0.130 0.000 2.506 36 S HA 0.102 4.525 4.470 -0.077 0.000 0.291 36 S C -1.871 172.667 174.600 -0.103 0.000 1.230 36 S CA -0.931 57.207 58.200 -0.103 0.000 1.107 36 S CB 0.326 63.487 63.200 -0.064 0.000 0.942 36 S HN 0.390 nan 8.310 nan 0.000 0.502 37 P HA 0.140 nan 4.420 nan 0.000 0.276 37 P C -0.733 176.445 177.300 -0.205 0.000 1.244 37 P CA -0.658 62.374 63.100 -0.114 0.000 0.801 37 P CB 0.544 32.194 31.700 -0.084 0.000 1.006 38 Q N 1.597 121.284 119.800 -0.188 0.000 2.244 38 Q HA 0.087 4.380 4.340 -0.077 0.000 0.278 38 Q C 0.356 176.111 176.000 -0.409 0.000 1.093 38 Q CA 0.862 56.454 55.803 -0.352 0.000 0.916 38 Q CB 0.203 28.965 28.738 0.041 0.000 1.159 38 Q HN 0.584 nan 8.270 nan 0.000 0.384 39 E N 0.897 120.600 120.200 -0.827 0.000 2.396 39 E HA 0.340 4.644 4.350 -0.077 0.000 0.280 39 E C -1.478 174.925 176.600 -0.328 0.000 1.065 39 E CA -0.999 55.174 56.400 -0.378 0.000 0.831 39 E CB 0.678 30.257 29.700 -0.201 0.000 1.272 39 E HN 0.280 nan 8.360 nan 0.000 0.443 40 L N 2.872 124.088 121.223 -0.012 0.000 2.361 40 L HA 0.230 4.523 4.340 -0.077 0.000 0.278 40 L C -0.297 176.591 176.870 0.030 0.000 1.113 40 L CA 0.091 54.979 54.840 0.080 0.000 0.849 40 L CB 0.330 42.448 42.059 0.098 0.000 1.155 40 L HN 0.824 nan 8.230 nan 0.000 0.452 41 L N 3.733 124.977 121.223 0.035 0.000 2.189 41 L HA 0.196 4.489 4.340 -0.077 0.000 0.199 41 L C 0.465 177.371 176.870 0.060 0.000 1.074 41 L CA 0.402 55.256 54.840 0.023 0.000 0.783 41 L CB 0.152 42.211 42.059 -0.000 0.000 0.955 41 L HN 0.646 nan 8.230 nan 0.000 0.460 42 c N -2.196 116.461 118.600 0.094 0.000 3.272 42 c HA 0.610 5.133 4.570 -0.077 0.000 0.363 42 c C 0.293 174.496 174.090 0.189 0.000 1.514 42 c CA -0.903 55.494 56.329 0.114 0.000 1.185 42 c CB 1.035 43.571 42.510 0.043 0.000 1.716 42 c HN 0.457 nan 8.230 nan 0.000 0.440 43 G N -0.121 108.795 108.800 0.194 0.000 2.511 43 G HA2 0.888 4.801 3.960 -0.077 0.000 0.316 43 G HA3 0.888 4.801 3.960 -0.077 0.000 0.316 43 G C -0.738 174.283 174.900 0.201 0.000 1.210 43 G CA 0.417 45.667 45.100 0.250 0.000 0.969 43 G HN 1.665 nan 8.290 nan 0.000 0.492 44 A N -0.843 122.112 122.820 0.224 0.000 2.483 44 A HA 0.845 5.119 4.320 -0.077 0.000 0.294 44 A C -0.463 177.259 177.584 0.231 0.000 1.077 44 A CA 0.164 52.324 52.037 0.205 0.000 0.633 44 A CB 0.965 20.079 19.000 0.191 0.000 1.318 44 A HN 2.159 nan 8.150 nan 0.000 0.455 45 S N -0.702 115.135 115.700 0.228 0.000 2.546 45 S HA 0.687 5.111 4.470 -0.077 0.000 0.274 45 S C -1.306 173.438 174.600 0.240 0.000 1.121 45 S CA -0.559 57.794 58.200 0.255 0.000 0.887 45 S CB 1.438 64.773 63.200 0.225 0.000 1.094 45 S HN 1.910 nan 8.310 nan 0.000 0.474 46 L N 3.268 124.649 121.223 0.263 0.000 2.260 46 L HA 0.570 4.864 4.340 -0.077 0.000 0.289 46 L C 0.469 177.450 176.870 0.185 0.000 1.057 46 L CA -0.425 54.554 54.840 0.232 0.000 0.811 46 L CB 0.541 42.737 42.059 0.229 0.000 1.184 46 L HN 0.855 nan 8.230 nan 0.000 0.429 47 I N 1.438 122.118 120.570 0.184 0.000 4.082 47 I HA 0.432 4.556 4.170 -0.077 0.000 0.337 47 I C 0.223 176.424 176.117 0.140 0.000 1.352 47 I CA 0.222 61.596 61.300 0.124 0.000 1.097 47 I CB -0.075 37.995 38.000 0.117 0.000 1.048 47 I HN 0.613 nan 8.210 nan 0.000 0.393 48 S N 0.478 116.312 115.700 0.222 0.000 2.656 48 S HA 0.100 4.524 4.470 -0.077 0.000 0.265 48 S C -0.050 174.787 174.600 0.394 0.000 1.132 48 S CA -0.040 58.337 58.200 0.294 0.000 0.819 48 S CB 0.766 64.156 63.200 0.318 0.000 1.119 48 S HN 0.299 nan 8.310 nan 0.000 0.476 49 D N -0.046 120.608 120.400 0.423 0.000 2.348 49 D HA 0.013 4.607 4.640 -0.077 0.000 0.216 49 D C 1.241 177.615 176.300 0.123 0.000 0.970 49 D CA 0.631 54.782 54.000 0.252 0.000 0.889 49 D CB -0.101 40.637 40.800 -0.103 0.000 0.912 49 D HN 0.395 nan 8.370 nan 0.000 0.524 50 R N -1.543 119.036 120.500 0.132 0.000 2.369 50 R HA 0.236 4.530 4.340 -0.077 0.000 0.210 50 R C -0.676 175.483 176.300 -0.235 0.000 0.881 50 R CA 0.008 56.059 56.100 -0.082 0.000 1.031 50 R CB 0.365 30.573 30.300 -0.153 0.000 1.184 50 R HN 0.017 nan 8.270 nan 0.000 0.581 51 W N -0.441 120.923 121.300 0.108 0.000 2.666 51 W HA 0.616 5.230 4.660 -0.077 0.000 0.334 51 W C -0.875 175.717 176.519 0.121 0.000 1.051 51 W CA -0.806 56.602 57.345 0.106 0.000 1.224 51 W CB 1.672 31.180 29.460 0.081 0.000 1.405 51 W HN -0.414 nan 8.180 nan 0.000 0.513 52 V N 4.032 124.170 119.914 0.374 0.000 2.656 52 V HA 0.453 4.526 4.120 -0.077 0.000 0.307 52 V C -0.990 175.280 176.094 0.294 0.000 1.051 52 V CA -1.069 61.400 62.300 0.282 0.000 0.893 52 V CB 1.619 33.569 31.823 0.211 0.000 0.999 52 V HN 0.364 nan 8.190 nan 0.000 0.426 53 L N 4.131 125.505 121.223 0.250 0.000 2.317 53 L HA 0.915 5.209 4.340 -0.077 0.000 0.281 53 L C -0.078 176.916 176.870 0.207 0.000 1.024 53 L CA 0.870 55.852 54.840 0.237 0.000 0.810 53 L CB 1.900 44.087 42.059 0.214 0.000 1.240 53 L HN 0.877 nan 8.230 nan 0.000 0.427 54 T N 2.649 117.317 114.554 0.191 0.000 2.665 54 T HA 0.773 5.077 4.350 -0.077 0.000 0.303 54 T C -1.507 173.252 174.700 0.098 0.000 1.334 54 T CA -0.040 62.143 62.100 0.139 0.000 1.011 54 T CB 1.040 69.975 68.868 0.112 0.000 1.573 54 T HN 0.870 nan 8.240 nan 0.000 0.492 55 A N 0.811 123.645 122.820 0.024 0.000 2.328 55 A HA 0.712 4.985 4.320 -0.077 0.000 0.284 55 A C 1.517 179.018 177.584 -0.138 0.000 1.160 55 A CA 0.312 52.327 52.037 -0.036 0.000 0.818 55 A CB 0.243 19.195 19.000 -0.080 0.000 1.087 55 A HN 1.236 nan 8.150 nan 0.000 0.504 56 A N 1.608 124.303 122.820 -0.209 0.000 1.940 56 A HA -0.200 4.074 4.320 -0.077 0.000 0.219 56 A C 1.813 179.190 177.584 -0.346 0.000 1.176 56 A CA 1.872 53.662 52.037 -0.412 0.000 0.631 56 A CB -1.032 17.383 19.000 -0.975 0.000 0.814 56 A HN 1.128 nan 8.150 nan 0.000 0.446 57 H N -1.715 117.215 119.070 -0.233 0.000 2.561 57 H HA -0.051 4.459 4.556 -0.077 0.000 0.278 57 H C 1.642 176.992 175.328 0.037 0.000 1.014 57 H CA 1.270 57.340 56.048 0.036 0.000 1.211 57 H CB -0.655 29.216 29.762 0.182 0.000 1.365 57 H HN 0.431 nan 8.280 nan 0.000 0.594 58 c N 1.051 119.439 118.600 -0.354 0.000 2.464 58 c HA 0.222 4.745 4.570 -0.077 0.000 0.278 58 c C 1.556 175.598 174.090 -0.080 0.000 1.375 58 c CA -0.219 55.972 56.329 -0.231 0.000 1.761 58 c CB -0.531 41.859 42.510 -0.200 0.000 1.944 58 c HN 0.358 nan 8.230 nan 0.000 0.509 59 L N 0.293 121.478 121.223 -0.063 0.000 2.376 59 L HA 0.459 4.753 4.340 -0.077 0.000 0.267 59 L C 0.700 177.560 176.870 -0.017 0.000 1.035 59 L CA -0.171 54.650 54.840 -0.031 0.000 0.800 59 L CB 0.859 42.905 42.059 -0.022 0.000 1.290 59 L HN 0.134 nan 8.230 nan 0.000 0.462 60 T N -3.770 110.761 114.554 -0.038 0.000 2.922 60 T HA 0.287 4.591 4.350 -0.077 0.000 0.281 60 T C 0.716 175.392 174.700 -0.040 0.000 1.005 60 T CA -0.689 61.386 62.100 -0.042 0.000 0.982 60 T CB 1.525 70.367 68.868 -0.043 0.000 1.158 60 T HN 0.491 nan 8.240 nan 0.000 0.566 61 E N 0.898 121.068 120.200 -0.050 0.000 2.086 61 E HA -0.187 4.117 4.350 -0.077 0.000 0.205 61 E C 1.716 178.296 176.600 -0.032 0.000 1.027 61 E CA 2.068 58.440 56.400 -0.046 0.000 0.830 61 E CB -0.646 29.017 29.700 -0.061 0.000 0.751 61 E HN 0.719 nan 8.360 nan 0.000 0.456 62 N N 0.334 119.014 118.700 -0.033 0.000 2.521 62 N HA -0.037 4.657 4.740 -0.077 0.000 0.188 62 N C 0.153 175.647 175.510 -0.026 0.000 1.146 62 N CA 0.626 53.660 53.050 -0.026 0.000 0.893 62 N CB 0.269 38.740 38.487 -0.027 0.000 0.975 62 N HN 0.137 nan 8.380 nan 0.000 0.451 63 D N -0.292 120.090 120.400 -0.030 0.000 2.333 63 D HA 0.115 4.709 4.640 -0.077 0.000 0.208 63 D C 0.149 176.428 176.300 -0.036 0.000 0.984 63 D CA 0.497 54.475 54.000 -0.037 0.000 0.873 63 D CB 0.469 41.243 40.800 -0.042 0.000 0.935 63 D HN 0.222 nan 8.370 nan 0.000 0.521 64 L N -0.139 121.074 121.223 -0.016 0.000 2.301 64 L HA 0.552 4.846 4.340 -0.077 0.000 0.264 64 L C -0.564 176.330 176.870 0.040 0.000 1.016 64 L CA -0.912 53.932 54.840 0.006 0.000 0.821 64 L CB 2.269 44.335 42.059 0.012 0.000 1.346 64 L HN -0.294 nan 8.230 nan 0.000 0.429 65 L N 1.161 122.437 121.223 0.089 0.000 2.422 65 L HA 0.580 4.874 4.340 -0.077 0.000 0.264 65 L C -1.109 175.835 176.870 0.123 0.000 0.984 65 L CA -0.832 54.075 54.840 0.112 0.000 0.819 65 L CB 2.712 44.873 42.059 0.170 0.000 1.330 65 L HN 0.224 nan 8.230 nan 0.000 0.410 66 V N 3.365 123.332 119.914 0.089 0.000 2.370 66 V HA 0.429 4.503 4.120 -0.077 0.000 0.283 66 V C -0.181 175.956 176.094 0.071 0.000 1.023 66 V CA -0.477 61.878 62.300 0.092 0.000 0.857 66 V CB 1.583 33.459 31.823 0.088 0.000 0.985 66 V HN 0.646 nan 8.190 nan 0.000 0.443 67 R N 5.961 126.494 120.500 0.056 0.000 2.288 67 R HA 0.628 4.922 4.340 -0.077 0.000 0.326 67 R C -0.954 175.380 176.300 0.057 0.000 0.959 67 R CA -0.362 55.743 56.100 0.010 0.000 0.834 67 R CB 1.429 31.663 30.300 -0.111 0.000 1.157 67 R HN 0.592 nan 8.270 nan 0.000 0.470 68 I N 0.813 121.431 120.570 0.080 0.000 2.460 68 I HA 0.394 4.518 4.170 -0.077 0.000 0.298 68 I C 1.101 177.284 176.117 0.110 0.000 0.989 68 I CA -0.415 60.959 61.300 0.124 0.000 1.173 68 I CB 1.926 40.011 38.000 0.143 0.000 1.338 68 I HN 0.880 nan 8.210 nan 0.000 0.456 69 G N 3.507 112.391 108.800 0.140 0.000 2.132 69 G HA2 -0.216 3.698 3.960 -0.077 0.000 0.234 69 G HA3 -0.216 3.698 3.960 -0.077 0.000 0.234 69 G C 0.116 175.074 174.900 0.096 0.000 0.989 69 G CA -0.337 44.843 45.100 0.133 0.000 0.676 69 G HN 0.608 nan 8.290 nan 0.000 0.522 70 K N -1.428 119.063 120.400 0.152 0.000 2.102 70 K HA 0.621 4.895 4.320 -0.077 0.000 0.244 70 K C 0.771 177.587 176.600 0.360 0.000 1.021 70 K CA -0.168 56.218 56.287 0.165 0.000 0.913 70 K CB 0.999 33.524 32.500 0.041 0.000 1.062 70 K HN 0.315 nan 8.250 nan 0.000 0.485 71 H N -1.018 118.172 119.070 0.200 0.000 2.276 71 H HA 0.119 4.616 4.556 -0.098 0.000 0.199 71 H C -0.144 175.377 175.328 0.321 0.000 0.867 71 H CA 0.122 56.307 56.048 0.229 0.000 0.948 71 H CB 0.482 30.280 29.762 0.059 0.000 1.251 71 H HN 0.425 nan 8.280 nan 0.000 0.388 72 S N 0.790 116.562 115.700 0.119 0.000 2.545 72 S HA 0.174 4.598 4.470 -0.077 0.000 0.275 72 S C 1.371 175.903 174.600 -0.114 0.000 1.299 72 S CA -0.382 57.823 58.200 0.008 0.000 1.048 72 S CB 1.051 64.247 63.200 -0.008 0.000 0.938 72 S HN 0.541 nan 8.310 nan 0.000 0.496 73 R N 2.319 122.738 120.500 -0.134 0.000 2.075 73 R HA -0.068 4.225 4.340 -0.077 0.000 0.232 73 R C 1.833 177.946 176.300 -0.312 0.000 1.126 73 R CA 2.150 57.996 56.100 -0.423 0.000 0.963 73 R CB -0.661 29.564 30.300 -0.126 0.000 0.858 73 R HN 0.819 nan 8.270 nan 0.000 0.435 74 T N -1.707 112.758 114.554 -0.148 0.000 3.022 74 T HA 0.264 4.568 4.350 -0.077 0.000 0.250 74 T C 0.500 175.146 174.700 -0.089 0.000 1.060 74 T CA -0.501 61.540 62.100 -0.098 0.000 1.013 74 T CB 0.185 69.034 68.868 -0.031 0.000 0.982 74 T HN -0.051 nan 8.240 nan 0.000 0.508 75 R N 1.050 121.497 120.500 -0.090 0.000 2.457 75 R HA 0.493 4.787 4.340 -0.077 0.000 0.284 75 R C -0.323 175.939 176.300 -0.063 0.000 1.024 75 R CA -1.029 55.038 56.100 -0.055 0.000 1.025 75 R CB 0.377 30.651 30.300 -0.043 0.000 1.063 75 R HN 0.353 nan 8.270 nan 0.000 0.493 76 Y N 1.563 121.785 120.300 -0.131 0.000 2.576 76 Y HA 0.437 4.962 4.550 -0.041 0.000 0.406 76 Y C -0.104 175.732 175.900 -0.106 0.000 1.381 76 Y CA -0.694 57.321 58.100 -0.142 0.000 1.763 76 Y CB 0.757 39.145 38.460 -0.119 0.000 1.736 76 Y HN 0.540 nan 8.280 nan 0.000 0.634 77 R N 1.087 121.171 120.500 -0.693 0.000 2.536 77 R HA 0.232 4.526 4.340 -0.077 0.000 0.269 77 R C -0.699 175.424 176.300 -0.295 0.000 1.113 77 R CA 0.210 55.973 56.100 -0.562 0.000 0.948 77 R CB 0.486 30.660 30.300 -0.211 0.000 1.237 77 R HN 0.989 nan 8.270 nan 0.000 0.441 78 N N 1.859 120.434 118.700 -0.208 0.000 2.972 78 N HA -0.251 4.442 4.740 -0.077 0.000 0.225 78 N C 0.498 175.939 175.510 -0.115 0.000 0.883 78 N CA 1.446 54.431 53.050 -0.108 0.000 1.010 78 N CB -0.688 37.755 38.487 -0.074 0.000 1.052 78 N HN 0.519 nan 8.380 nan 0.000 0.598 79 I N 0.634 121.080 120.570 -0.206 0.000 3.345 79 I HA 0.006 4.130 4.170 -0.077 0.000 0.258 79 I C 1.125 177.157 176.117 -0.141 0.000 1.134 79 I CA 0.074 61.235 61.300 -0.232 0.000 1.457 79 I CB 0.078 37.825 38.000 -0.423 0.000 1.425 79 I HN 0.171 nan 8.210 nan 0.000 0.461 80 E N 2.589 122.678 120.200 -0.184 0.000 2.349 80 E HA 0.278 4.582 4.350 -0.077 0.000 0.262 80 E C -0.776 175.804 176.600 -0.034 0.000 1.088 80 E CA -0.568 55.775 56.400 -0.095 0.000 0.899 80 E CB 0.917 30.537 29.700 -0.134 0.000 1.044 80 E HN -0.097 nan 8.360 nan 0.000 0.420 81 K N 2.208 122.624 120.400 0.026 0.000 2.345 81 K HA 0.466 4.740 4.320 -0.077 0.000 0.255 81 K C -0.718 175.916 176.600 0.057 0.000 0.934 81 K CA -0.634 55.686 56.287 0.054 0.000 0.801 81 K CB 1.692 34.234 32.500 0.070 0.000 1.137 81 K HN 0.573 nan 8.250 nan 0.000 0.424 82 I N 1.567 122.176 120.570 0.064 0.000 2.354 82 I HA 0.287 4.411 4.170 -0.077 0.000 0.292 82 I C -0.024 176.118 176.117 0.042 0.000 0.989 82 I CA -0.439 60.890 61.300 0.048 0.000 1.188 82 I CB 1.788 39.814 38.000 0.043 0.000 1.342 82 I HN 0.339 nan 8.210 nan 0.000 0.457 83 S N 6.201 121.926 115.700 0.041 0.000 2.566 83 S HA 0.640 5.064 4.470 -0.077 0.000 0.298 83 S C -0.449 174.165 174.600 0.024 0.000 1.083 83 S CA -0.774 57.444 58.200 0.029 0.000 0.978 83 S CB 2.253 65.471 63.200 0.030 0.000 1.073 83 S HN 0.477 nan 8.310 nan 0.000 0.491 84 M N 1.870 121.474 119.600 0.007 0.000 2.444 84 M HA 0.503 4.936 4.480 -0.077 0.000 0.319 84 M C -1.204 175.086 176.300 -0.016 0.000 1.183 84 M CA -0.582 54.718 55.300 -0.001 0.000 1.032 84 M CB 0.884 33.479 32.600 -0.009 0.000 1.569 84 M HN 0.442 nan 8.290 nan 0.000 0.468 85 L N 1.156 122.366 121.223 -0.020 0.000 2.325 85 L HA 0.297 4.591 4.340 -0.077 0.000 0.279 85 L C 0.869 177.702 176.870 -0.062 0.000 1.054 85 L CA -0.108 54.708 54.840 -0.040 0.000 0.804 85 L CB 1.313 43.356 42.059 -0.027 0.000 1.200 85 L HN 0.809 nan 8.230 nan 0.000 0.436 86 E N 1.724 121.870 120.200 -0.090 0.000 2.162 86 E HA 0.046 4.349 4.350 -0.077 0.000 0.193 86 E C -0.089 176.440 176.600 -0.118 0.000 0.953 86 E CA 0.433 56.775 56.400 -0.096 0.000 0.849 86 E CB 0.720 30.355 29.700 -0.108 0.000 0.810 86 E HN 0.419 nan 8.360 nan 0.000 0.470 87 K N 0.224 120.534 120.400 -0.151 0.000 2.557 87 K HA 0.407 4.681 4.320 -0.077 0.000 0.261 87 K C -1.840 174.592 176.600 -0.279 0.000 0.932 87 K CA -0.322 55.808 56.287 -0.261 0.000 0.829 87 K CB 1.465 33.755 32.500 -0.351 0.000 1.358 87 K HN 0.020 nan 8.250 nan 0.000 0.430 88 I N 4.398 124.766 120.570 -0.337 0.000 2.377 88 I HA 0.378 4.501 4.170 -0.077 0.000 0.293 88 I C -0.899 175.026 176.117 -0.319 0.000 0.987 88 I CA -0.948 60.248 61.300 -0.174 0.000 1.185 88 I CB 1.107 39.065 38.000 -0.070 0.000 1.341 88 I HN 0.557 nan 8.210 nan 0.000 0.455 89 Y N 6.357 126.761 120.300 0.174 0.000 2.326 89 Y HA 0.535 5.038 4.550 -0.078 0.000 0.331 89 Y C -0.104 176.015 175.900 0.366 0.000 0.962 89 Y CA -0.553 57.697 58.100 0.250 0.000 1.167 89 Y CB 1.415 40.038 38.460 0.272 0.000 1.148 89 Y HN 0.327 nan 8.280 nan 0.000 0.463 90 I N 3.235 124.036 120.570 0.385 0.000 2.412 90 I HA 0.181 4.305 4.170 -0.077 0.000 0.296 90 I C 0.211 176.433 176.117 0.175 0.000 0.987 90 I CA -0.961 60.481 61.300 0.237 0.000 1.180 90 I CB 0.988 39.076 38.000 0.145 0.000 1.340 90 I HN 0.605 nan 8.210 nan 0.000 0.455 91 H N 8.391 127.285 119.070 -0.294 0.000 3.070 91 H HA 0.029 4.538 4.556 -0.078 0.000 0.313 91 H C -1.595 173.639 175.328 -0.156 0.000 0.997 91 H CA -0.947 54.696 56.048 -0.674 0.000 1.438 91 H CB 1.289 30.516 29.762 -0.893 0.000 1.455 91 H HN 0.380 nan 8.280 nan 0.000 0.575 92 P HA -0.144 nan 4.420 nan 0.000 0.218 92 P C 0.340 177.735 177.300 0.160 0.000 1.146 92 P CA 1.343 64.472 63.100 0.049 0.000 0.813 92 P CB 0.262 31.959 31.700 -0.004 0.000 0.778 93 R N -1.368 119.335 120.500 0.338 0.000 2.633 93 R HA 0.144 4.437 4.340 -0.077 0.000 0.348 93 R C 0.137 176.518 176.300 0.134 0.000 1.100 93 R CA -0.746 55.473 56.100 0.200 0.000 1.068 93 R CB -0.397 29.995 30.300 0.153 0.000 1.351 93 R HN 0.137 nan 8.270 nan 0.000 0.575 94 Y N 1.943 122.283 120.300 0.067 0.000 2.632 94 Y HA 0.008 4.512 4.550 -0.076 0.000 0.329 94 Y C -0.057 175.850 175.900 0.012 0.000 1.174 94 Y CA -0.695 57.419 58.100 0.024 0.000 1.469 94 Y CB 0.227 38.754 38.460 0.112 0.000 1.242 94 Y HN -0.063 nan 8.280 nan 0.000 0.540 95 N N 8.570 127.118 118.700 -0.253 0.000 2.949 95 N HA 0.046 4.740 4.740 -0.077 0.000 0.243 95 N C -0.387 174.750 175.510 -0.622 0.000 1.113 95 N CA -0.570 52.188 53.050 -0.487 0.000 0.980 95 N CB -0.183 38.128 38.487 -0.293 0.000 1.256 95 N HN 0.816 nan 8.380 nan 0.000 0.508 96 W N 3.331 124.110 121.300 -0.868 0.000 2.423 96 W HA 0.194 4.808 4.660 -0.077 0.000 0.447 96 W C 0.864 177.190 176.519 -0.321 0.000 0.711 96 W CA -0.606 56.370 57.345 -0.615 0.000 2.283 96 W CB -0.771 28.330 29.460 -0.599 0.000 0.914 96 W HN 0.499 nan 8.180 nan 0.000 0.641 97 E N 3.083 123.072 120.200 -0.352 0.000 2.239 97 E HA -0.361 3.942 4.350 -0.077 0.000 0.240 97 E C 1.031 177.442 176.600 -0.314 0.000 1.079 97 E CA 3.114 59.344 56.400 -0.284 0.000 0.991 97 E CB -0.177 29.369 29.700 -0.257 0.000 0.863 97 E HN 0.465 nan 8.360 nan 0.000 0.491 98 N N -1.046 117.464 118.700 -0.318 0.000 2.240 98 N HA 0.094 4.788 4.740 -0.077 0.000 0.240 98 N C -0.011 175.282 175.510 -0.362 0.000 1.277 98 N CA 0.090 52.887 53.050 -0.421 0.000 0.873 98 N CB 0.103 38.402 38.487 -0.313 0.000 1.222 98 N HN 0.328 nan 8.380 nan 0.000 0.507 99 L N -0.315 120.780 121.223 -0.213 0.000 3.717 99 L HA -0.239 4.055 4.340 -0.077 0.000 0.411 99 L C -0.608 176.347 176.870 0.141 0.000 1.233 99 L CA 0.589 55.449 54.840 0.034 0.000 0.917 99 L CB -1.741 40.329 42.059 0.018 0.000 1.902 99 L HN 0.290 nan 8.230 nan 0.000 0.894 100 D N 1.266 121.689 120.400 0.039 0.000 2.424 100 D HA 0.263 4.857 4.640 -0.077 0.000 0.244 100 D C 0.948 177.290 176.300 0.069 0.000 1.134 100 D CA 0.296 54.324 54.000 0.046 0.000 0.881 100 D CB 0.475 41.255 40.800 -0.033 0.000 1.191 100 D HN 0.209 nan 8.370 nan 0.000 0.445 101 R N 1.708 122.213 120.500 0.007 0.000 3.423 101 R HA -0.205 4.089 4.340 -0.077 0.000 0.271 101 R C -0.794 175.503 176.300 -0.005 0.000 1.093 101 R CA 0.468 56.489 56.100 -0.132 0.000 0.730 101 R CB -1.796 28.246 30.300 -0.430 0.000 1.190 101 R HN 0.471 nan 8.270 nan 0.000 0.437 102 D N 1.429 121.889 120.400 0.100 0.000 2.545 102 D HA 0.319 4.913 4.640 -0.077 0.000 0.227 102 D C -0.148 176.150 176.300 -0.002 0.000 1.150 102 D CA 0.265 54.307 54.000 0.069 0.000 1.046 102 D CB 0.102 41.046 40.800 0.241 0.000 1.098 102 D HN 0.388 nan 8.370 nan 0.000 0.502 103 I N 1.034 121.548 120.570 -0.094 0.000 2.841 103 I HA 0.662 4.786 4.170 -0.077 0.000 0.298 103 I C -1.861 174.272 176.117 0.027 0.000 1.304 103 I CA -0.637 60.669 61.300 0.012 0.000 1.019 103 I CB 1.758 39.803 38.000 0.074 0.000 1.282 103 I HN 0.273 nan 8.210 nan 0.000 0.432 104 A N 7.091 130.028 122.820 0.195 0.000 2.574 104 A HA 0.776 5.050 4.320 -0.077 0.000 0.297 104 A C -2.078 175.757 177.584 0.418 0.000 1.062 104 A CA -0.496 51.736 52.037 0.326 0.000 0.686 104 A CB 1.653 20.748 19.000 0.159 0.000 1.285 104 A HN 0.620 nan 8.150 nan 0.000 0.403 105 L N 1.391 122.937 121.223 0.538 0.000 2.334 105 L HA 0.729 5.023 4.340 -0.077 0.000 0.273 105 L C -0.361 176.826 176.870 0.529 0.000 1.013 105 L CA -0.384 54.748 54.840 0.487 0.000 0.816 105 L CB 1.941 44.216 42.059 0.361 0.000 1.278 105 L HN 0.762 nan 8.230 nan 0.000 0.431 106 M N 2.797 122.688 119.600 0.485 0.000 2.204 106 M HA 0.354 4.788 4.480 -0.077 0.000 0.293 106 M C -0.931 175.447 176.300 0.130 0.000 0.994 106 M CA -0.614 54.860 55.300 0.290 0.000 0.925 106 M CB 2.310 35.013 32.600 0.171 0.000 1.577 106 M HN 0.255 nan 8.290 nan 0.000 0.439 107 K N 3.988 124.301 120.400 -0.144 0.000 2.248 107 K HA 0.578 4.851 4.320 -0.077 0.000 0.281 107 K C -1.184 175.215 176.600 -0.335 0.000 1.054 107 K CA -0.279 55.608 56.287 -0.665 0.000 0.903 107 K CB 0.690 32.736 32.500 -0.758 0.000 1.077 107 K HN 0.684 nan 8.250 nan 0.000 0.474 108 L N 4.650 125.688 121.223 -0.308 0.000 2.436 108 L HA 0.190 4.484 4.340 -0.077 0.000 0.265 108 L C 1.454 178.234 176.870 -0.151 0.000 1.168 108 L CA -0.397 54.350 54.840 -0.155 0.000 0.815 108 L CB 0.713 42.717 42.059 -0.093 0.000 1.109 108 L HN 0.764 nan 8.230 nan 0.000 0.462 109 K N 0.583 120.929 120.400 -0.091 0.000 2.057 109 K HA -0.033 4.240 4.320 -0.077 0.000 0.207 109 K C 0.170 176.729 176.600 -0.068 0.000 1.049 109 K CA 1.301 57.544 56.287 -0.074 0.000 0.931 109 K CB 0.155 32.627 32.500 -0.047 0.000 0.714 109 K HN 0.352 nan 8.250 nan 0.000 0.440 110 K N 0.187 120.551 120.400 -0.059 0.000 2.498 110 K HA 0.333 4.606 4.320 -0.077 0.000 0.254 110 K C -2.842 173.727 176.600 -0.051 0.000 0.933 110 K CA -2.284 53.972 56.287 -0.051 0.000 0.806 110 K CB 1.867 34.346 32.500 -0.034 0.000 1.301 110 K HN -0.258 nan 8.250 nan 0.000 0.432 111 P HA -0.051 nan 4.420 nan 0.000 0.264 111 P C -0.572 176.692 177.300 -0.059 0.000 1.179 111 P CA -0.167 62.895 63.100 -0.064 0.000 0.763 111 P CB 0.358 32.008 31.700 -0.084 0.000 0.806 112 V N 1.013 120.900 119.914 -0.045 0.000 2.481 112 V HA 0.607 4.681 4.120 -0.077 0.000 0.286 112 V C 0.458 176.478 176.094 -0.124 0.000 1.042 112 V CA -1.157 61.138 62.300 -0.007 0.000 0.928 112 V CB 0.930 32.820 31.823 0.112 0.000 0.986 112 V HN 0.623 nan 8.190 nan 0.000 0.462 113 A N 4.164 126.939 122.820 -0.074 0.000 2.363 113 A HA 0.739 5.012 4.320 -0.077 0.000 0.270 113 A C -0.352 177.256 177.584 0.041 0.000 1.121 113 A CA -0.276 51.681 52.037 -0.134 0.000 0.800 113 A CB -0.061 18.911 19.000 -0.046 0.000 1.052 113 A HN 0.568 nan 8.150 nan 0.000 0.493 114 F N 1.440 121.431 119.950 0.069 0.000 2.403 114 F HA 0.548 5.026 4.527 -0.081 0.000 0.320 114 F C 1.333 177.185 175.800 0.086 0.000 1.176 114 F CA 0.049 58.107 58.000 0.097 0.000 1.206 114 F CB 0.846 39.923 39.000 0.129 0.000 1.235 114 F HN 0.807 nan 8.300 nan 0.000 0.565 115 S N -0.976 114.901 115.700 0.295 0.000 2.755 115 S HA 0.284 4.708 4.470 -0.077 0.000 0.286 115 S C -0.057 174.524 174.600 -0.031 0.000 1.207 115 S CA -0.720 57.550 58.200 0.117 0.000 0.892 115 S CB 0.950 64.227 63.200 0.128 0.000 1.240 115 S HN 0.318 nan 8.310 nan 0.000 0.525 116 D N 0.093 120.327 120.400 -0.277 0.000 2.264 116 D HA 0.086 4.679 4.640 -0.077 0.000 0.208 116 D C 0.751 176.692 176.300 -0.599 0.000 0.966 116 D CA 1.467 55.138 54.000 -0.549 0.000 0.864 116 D CB -0.284 39.984 40.800 -0.887 0.000 0.933 116 D HN 0.613 nan 8.370 nan 0.000 0.499 117 Y N -0.856 119.443 120.300 -0.001 0.000 2.481 117 Y HA 0.379 4.906 4.550 -0.040 0.000 0.247 117 Y C 0.642 176.545 175.900 0.006 0.000 1.151 117 Y CA -0.294 57.796 58.100 -0.017 0.000 1.238 117 Y CB 0.938 39.390 38.460 -0.014 0.000 1.179 117 Y HN -0.220 nan 8.280 nan 0.000 0.524 118 I N 0.574 121.241 120.570 0.161 0.000 2.468 118 I HA 0.361 4.485 4.170 -0.077 0.000 0.285 118 I C -1.310 174.902 176.117 0.158 0.000 1.039 118 I CA -0.548 60.859 61.300 0.178 0.000 1.074 118 I CB 1.612 39.765 38.000 0.255 0.000 1.228 118 I HN 0.067 nan 8.210 nan 0.000 0.436 119 H N 7.223 126.240 119.070 -0.087 0.000 3.129 119 H HA 0.365 4.873 4.556 -0.079 0.000 0.342 119 H C -2.924 172.345 175.328 -0.099 0.000 1.092 119 H CA -0.915 54.962 56.048 -0.284 0.000 1.310 119 H CB 2.936 32.609 29.762 -0.148 0.000 1.932 119 H HN 0.207 nan 8.280 nan 0.000 0.507 120 P HA 0.104 nan 4.420 nan 0.000 0.274 120 P C -0.564 176.741 177.300 0.009 0.000 1.231 120 P CA -0.277 62.721 63.100 -0.171 0.000 0.790 120 P CB 1.789 33.322 31.700 -0.279 0.000 0.951 121 V N 2.528 122.417 119.914 -0.041 0.000 2.837 121 V HA 0.273 4.346 4.120 -0.077 0.000 0.310 121 V C -0.104 175.826 176.094 -0.274 0.000 1.059 121 V CA -0.490 61.568 62.300 -0.403 0.000 1.004 121 V CB 1.351 32.625 31.823 -0.915 0.000 1.045 121 V HN 0.696 nan 8.190 nan 0.000 0.465 122 c N 5.215 123.597 118.600 -0.363 0.000 2.459 122 c HA 0.505 5.029 4.570 -0.077 0.000 0.374 122 c C 0.171 174.220 174.090 -0.068 0.000 1.241 122 c CA -0.821 55.337 56.329 -0.284 0.000 2.352 122 c CB 0.091 42.184 42.510 -0.695 0.000 2.490 122 c HN 0.727 nan 8.230 nan 0.000 0.583 123 L N 4.647 125.921 121.223 0.086 0.000 2.325 123 L HA 0.417 4.711 4.340 -0.077 0.000 0.279 123 L C -1.813 175.259 176.870 0.338 0.000 1.054 123 L CA -1.349 53.606 54.840 0.192 0.000 0.804 123 L CB 1.259 43.404 42.059 0.142 0.000 1.200 123 L HN 0.473 nan 8.230 nan 0.000 0.436 124 P HA 0.102 nan 4.420 nan 0.000 0.275 124 P C -1.524 175.832 177.300 0.093 0.000 1.228 124 P CA -0.407 62.769 63.100 0.126 0.000 0.786 124 P CB 0.894 32.598 31.700 0.006 0.000 0.927 125 D N -0.026 120.309 120.400 -0.108 0.000 2.326 125 D HA 0.257 4.850 4.640 -0.077 0.000 0.251 125 D C 1.449 177.455 176.300 -0.490 0.000 1.023 125 D CA -0.970 52.975 54.000 -0.092 0.000 0.966 125 D CB 1.078 41.844 40.800 -0.056 0.000 1.156 125 D HN 0.216 nan 8.370 nan 0.000 0.494 126 R N -0.103 120.115 120.500 -0.470 0.000 2.113 126 R HA -0.264 4.029 4.340 -0.077 0.000 0.244 126 R C 1.250 177.240 176.300 -0.516 0.000 1.142 126 R CA 1.888 57.532 56.100 -0.759 0.000 0.953 126 R CB -0.109 30.124 30.300 -0.111 0.000 0.860 126 R HN 0.566 nan 8.270 nan 0.000 0.438 127 E N -0.053 119.965 120.200 -0.304 0.000 2.031 127 E HA -0.060 4.244 4.350 -0.077 0.000 0.193 127 E C 0.431 176.863 176.600 -0.279 0.000 0.994 127 E CA 1.330 57.591 56.400 -0.232 0.000 0.800 127 E CB -0.327 29.279 29.700 -0.156 0.000 0.752 127 E HN 0.192 nan 8.360 nan 0.000 0.447 128 T N 1.732 116.078 114.554 -0.347 0.000 2.792 128 T HA 0.116 4.419 4.350 -0.077 0.000 0.286 128 T C 0.945 175.419 174.700 -0.376 0.000 0.970 128 T CA 0.613 62.467 62.100 -0.410 0.000 1.187 128 T CB 0.092 68.551 68.868 -0.680 0.000 0.915 128 T HN 0.243 nan 8.240 nan 0.000 0.529 129 L N 0.922 122.095 121.223 -0.082 0.000 2.208 129 L HA -0.123 4.170 4.340 -0.077 0.000 0.478 129 L C 0.518 177.341 176.870 -0.078 0.000 0.724 129 L CA 0.153 55.008 54.840 0.026 0.000 2.975 129 L CB -0.956 41.076 42.059 -0.045 0.000 0.837 129 L HN 0.432 nan 8.230 nan 0.000 0.703 130 L N 2.998 124.090 121.223 -0.218 0.000 2.384 130 L HA 0.283 4.577 4.340 -0.077 0.000 0.258 130 L C 0.312 176.959 176.870 -0.373 0.000 1.266 130 L CA 1.309 55.953 54.840 -0.326 0.000 1.162 130 L CB -0.090 41.747 42.059 -0.370 0.000 1.375 130 L HN 0.104 nan 8.230 nan 0.000 0.420 131 Q N 1.943 121.449 119.800 -0.490 0.000 2.372 131 Q HA 0.659 4.953 4.340 -0.077 0.000 0.273 131 Q C -0.278 175.447 176.000 -0.458 0.000 1.078 131 Q CA -1.005 54.440 55.803 -0.597 0.000 0.806 131 Q CB 1.976 30.096 28.738 -1.029 0.000 1.332 131 Q HN 0.522 nan 8.270 nan 0.000 0.435 132 A N 0.729 123.366 122.820 -0.304 0.000 2.567 132 A HA 0.379 4.652 4.320 -0.077 0.000 0.240 132 A C 1.227 178.750 177.584 -0.102 0.000 1.053 132 A CA 1.375 53.304 52.037 -0.179 0.000 0.755 132 A CB -0.651 18.265 19.000 -0.140 0.000 0.978 132 A HN 1.085 nan 8.150 nan 0.000 0.507 133 G N 0.822 109.613 108.800 -0.015 0.000 2.317 133 G HA2 -0.228 3.685 3.960 -0.077 0.000 0.227 133 G HA3 -0.228 3.685 3.960 -0.077 0.000 0.227 133 G C 0.138 175.162 174.900 0.207 0.000 1.042 133 G CA 0.306 45.459 45.100 0.090 0.000 0.623 133 G HN 0.814 nan 8.290 nan 0.000 0.509 134 Y N 2.298 122.556 120.300 -0.069 0.000 2.425 134 Y HA 0.529 5.032 4.550 -0.077 0.000 0.331 134 Y C 1.196 177.066 175.900 -0.050 0.000 1.157 134 Y CA -0.544 57.517 58.100 -0.066 0.000 1.372 134 Y CB 0.588 38.996 38.460 -0.087 0.000 1.253 134 Y HN 0.158 nan 8.280 nan 0.000 0.536 135 K N 1.817 122.254 120.400 0.061 0.000 2.130 135 K HA 0.648 4.921 4.320 -0.077 0.000 0.268 135 K C 0.337 176.912 176.600 -0.041 0.000 0.983 135 K CA -0.538 55.757 56.287 0.013 0.000 0.893 135 K CB 1.424 33.914 32.500 -0.016 0.000 1.066 135 K HN 0.858 nan 8.250 nan 0.000 0.450 136 G N 1.106 109.820 108.800 -0.142 0.000 2.788 136 G HA2 0.544 4.458 3.960 -0.077 0.000 0.293 136 G HA3 0.544 4.458 3.960 -0.077 0.000 0.293 136 G C -1.366 173.186 174.900 -0.580 0.000 1.305 136 G CA -0.636 44.088 45.100 -0.626 0.000 1.005 136 G HN 0.508 nan 8.290 nan 0.000 0.496 137 R N -0.582 119.527 120.500 -0.651 0.000 2.561 137 R HA 0.611 4.904 4.340 -0.077 0.000 0.297 137 R C -1.627 174.509 176.300 -0.273 0.000 0.969 137 R CA -0.426 55.494 56.100 -0.300 0.000 0.879 137 R CB 2.139 32.381 30.300 -0.097 0.000 1.178 137 R HN 0.340 nan 8.270 nan 0.000 0.445 138 V N 3.006 122.863 119.914 -0.095 0.000 2.555 138 V HA 0.541 4.615 4.120 -0.077 0.000 0.302 138 V C -0.207 175.889 176.094 0.003 0.000 1.038 138 V CA -0.679 61.645 62.300 0.040 0.000 0.887 138 V CB 1.919 33.863 31.823 0.201 0.000 0.991 138 V HN 0.985 nan 8.190 nan 0.000 0.434 139 T N 0.388 114.936 114.554 -0.009 0.000 2.907 139 T HA 0.959 5.262 4.350 -0.077 0.000 0.292 139 T C -0.172 174.437 174.700 -0.151 0.000 1.043 139 T CA -0.410 61.618 62.100 -0.120 0.000 1.003 139 T CB 2.122 70.876 68.868 -0.190 0.000 1.084 139 T HN 1.434 nan 8.240 nan 0.000 0.483 140 G N -0.187 108.440 108.800 -0.288 0.000 2.355 140 G HA2 0.407 4.320 3.960 -0.077 0.000 0.296 140 G HA3 0.407 4.320 3.960 -0.077 0.000 0.296 140 G C -1.071 173.654 174.900 -0.291 0.000 1.507 140 G CA -0.865 44.075 45.100 -0.266 0.000 0.823 140 G HN 0.674 nan 8.290 nan 0.000 0.569 141 W N 1.108 122.428 121.300 0.034 0.000 3.239 141 W HA 0.342 4.956 4.660 -0.076 0.000 0.368 141 W C 1.206 177.745 176.519 0.034 0.000 1.154 141 W CA -0.089 57.268 57.345 0.019 0.000 1.860 141 W CB 0.704 30.175 29.460 0.018 0.000 1.094 141 W HN 0.823 nan 8.180 nan 0.000 0.643 142 G N 1.551 110.478 108.800 0.211 0.000 2.647 142 G HA2 -0.063 3.851 3.960 -0.077 0.000 0.271 142 G HA3 -0.063 3.851 3.960 -0.077 0.000 0.271 142 G C 0.386 175.357 174.900 0.119 0.000 1.300 142 G CA -0.454 44.741 45.100 0.157 0.000 0.997 142 G HN -0.079 nan 8.290 nan 0.000 0.533 143 N N -0.562 118.196 118.700 0.098 0.000 2.407 143 N HA -0.016 4.677 4.740 -0.077 0.000 0.250 143 N C 1.327 176.878 175.510 0.067 0.000 1.236 143 N CA -0.013 53.083 53.050 0.078 0.000 0.879 143 N CB 1.210 39.738 38.487 0.068 0.000 1.088 143 N HN 0.330 nan 8.380 nan 0.000 0.450 144 L N 0.705 121.963 121.223 0.058 0.000 2.446 144 L HA 0.095 4.389 4.340 -0.077 0.000 0.219 144 L C 0.619 177.515 176.870 0.044 0.000 1.116 144 L CA 0.928 55.797 54.840 0.048 0.000 0.844 144 L CB -0.000 42.084 42.059 0.042 0.000 0.970 144 L HN 0.353 nan 8.230 nan 0.000 0.457 145 K N -0.442 119.985 120.400 0.044 0.000 2.536 145 K HA 0.260 4.533 4.320 -0.077 0.000 0.269 145 K C -0.702 175.923 176.600 0.042 0.000 0.965 145 K CA -0.712 55.598 56.287 0.040 0.000 0.860 145 K CB 2.713 35.233 32.500 0.033 0.000 1.423 145 K HN -0.152 nan 8.250 nan 0.000 0.438 151 Q N 1.092 120.924 119.800 0.053 0.000 2.212 151 Q HA 0.622 4.916 4.340 -0.077 0.000 0.238 151 Q C -1.946 174.096 176.000 0.071 0.000 0.955 151 Q CA -1.414 54.432 55.803 0.071 0.000 0.906 151 Q CB 1.427 30.213 28.738 0.081 0.000 1.215 151 Q HN 0.486 nan 8.270 nan 0.000 0.478 152 P HA 0.043 nan 4.420 nan 0.000 0.276 152 P C -0.180 177.170 177.300 0.083 0.000 1.261 152 P CA -0.235 62.911 63.100 0.076 0.000 0.800 152 P CB 1.502 33.245 31.700 0.072 0.000 1.066 153 S N -0.197 115.535 115.700 0.054 0.000 2.406 153 S HA 0.067 4.491 4.470 -0.077 0.000 0.224 153 S C 0.915 175.538 174.600 0.039 0.000 1.030 153 S CA 0.710 58.934 58.200 0.040 0.000 0.958 153 S CB -0.443 62.772 63.200 0.025 0.000 0.811 153 S HN 0.444 nan 8.310 nan 0.000 0.489 154 V N -0.493 119.423 119.914 0.004 0.000 3.126 154 V HA 0.679 4.752 4.120 -0.077 0.000 0.314 154 V C -0.236 175.806 176.094 -0.087 0.000 1.138 154 V CA -1.503 60.729 62.300 -0.113 0.000 1.034 154 V CB 1.058 32.621 31.823 -0.433 0.000 1.075 154 V HN 0.246 nan 8.190 nan 0.000 0.442 155 L N 2.532 123.616 121.223 -0.231 0.000 2.615 155 L HA 0.212 4.506 4.340 -0.077 0.000 0.284 155 L C 0.240 176.912 176.870 -0.329 0.000 1.237 155 L CA 1.266 55.767 54.840 -0.565 0.000 0.905 155 L CB -0.147 41.556 42.059 -0.593 0.000 1.149 155 L HN 0.842 nan 8.230 nan 0.000 0.499 156 Q N 3.726 123.340 119.800 -0.309 0.000 2.248 156 Q HA 0.652 4.945 4.340 -0.077 0.000 0.263 156 Q C -1.077 174.827 176.000 -0.160 0.000 1.007 156 Q CA -0.565 55.142 55.803 -0.160 0.000 0.877 156 Q CB 2.282 30.968 28.738 -0.087 0.000 1.315 156 Q HN 0.579 nan 8.270 nan 0.000 0.454 157 V N 0.615 120.473 119.914 -0.094 0.000 2.971 157 V HA 0.770 4.844 4.120 -0.077 0.000 0.309 157 V C -1.651 174.426 176.094 -0.029 0.000 1.130 157 V CA -0.645 61.606 62.300 -0.081 0.000 0.964 157 V CB 2.398 34.159 31.823 -0.103 0.000 1.029 157 V HN 0.523 nan 8.190 nan 0.000 0.427 158 V N 5.745 125.653 119.914 -0.009 0.000 2.969 158 V HA 0.650 4.724 4.120 -0.077 0.000 0.304 158 V C -1.436 174.676 176.094 0.030 0.000 1.192 158 V CA -0.666 61.656 62.300 0.035 0.000 0.962 158 V CB 2.695 34.561 31.823 0.072 0.000 1.045 158 V HN 0.986 nan 8.190 nan 0.000 0.428 159 N N 5.974 124.708 118.700 0.057 0.000 2.419 159 N HA 0.682 5.375 4.740 -0.077 0.000 0.277 159 N C -1.153 174.386 175.510 0.050 0.000 1.006 159 N CA -0.178 52.889 53.050 0.029 0.000 0.923 159 N CB 1.911 40.425 38.487 0.045 0.000 1.140 159 N HN 0.581 nan 8.380 nan 0.000 0.488 160 L N 2.720 123.928 121.223 -0.025 0.000 2.370 160 L HA 0.600 4.893 4.340 -0.077 0.000 0.266 160 L C -2.328 174.467 176.870 -0.126 0.000 1.002 160 L CA -1.964 52.798 54.840 -0.129 0.000 0.818 160 L CB 2.885 44.956 42.059 0.020 0.000 1.325 160 L HN 0.246 nan 8.230 nan 0.000 0.418 161 P HA 0.280 nan 4.420 nan 0.000 0.282 161 P C -0.617 176.636 177.300 -0.080 0.000 1.249 161 P CA -0.324 62.680 63.100 -0.159 0.000 0.806 161 P CB 1.379 32.941 31.700 -0.230 0.000 0.984 162 I N 1.987 122.538 120.570 -0.032 0.000 2.529 162 I HA 0.115 4.239 4.170 -0.077 0.000 0.284 162 I C 0.475 176.506 176.117 -0.142 0.000 1.082 162 I CA -0.399 60.840 61.300 -0.102 0.000 1.406 162 I CB 0.903 38.798 38.000 -0.175 0.000 1.405 162 I HN 0.038 nan 8.210 nan 0.000 0.548 163 V N 5.582 125.378 119.914 -0.197 0.000 2.547 163 V HA 0.181 4.254 4.120 -0.077 0.000 0.299 163 V C -0.190 175.769 176.094 -0.225 0.000 1.040 163 V CA -0.910 61.231 62.300 -0.265 0.000 0.913 163 V CB 1.716 33.222 31.823 -0.528 0.000 0.992 163 V HN 0.666 nan 8.190 nan 0.000 0.449 164 E N 3.044 123.134 120.200 -0.184 0.000 2.452 164 E HA 0.092 4.395 4.350 -0.077 0.000 0.261 164 E C 1.072 177.601 176.600 -0.117 0.000 0.987 164 E CA 0.014 56.336 56.400 -0.130 0.000 0.926 164 E CB 0.336 29.979 29.700 -0.095 0.000 0.934 164 E HN 0.391 nan 8.360 nan 0.000 0.452 165 R N 3.293 123.753 120.500 -0.066 0.000 2.113 165 R HA -0.190 4.104 4.340 -0.077 0.000 0.244 165 R C -0.752 175.545 176.300 -0.005 0.000 1.142 165 R CA 1.822 57.911 56.100 -0.018 0.000 0.953 165 R CB -1.461 28.848 30.300 0.014 0.000 0.860 165 R HN 0.493 nan 8.270 nan 0.000 0.438 166 P HA -0.139 nan 4.420 nan 0.000 0.214 166 P C 1.518 178.822 177.300 0.008 0.000 1.163 166 P CA 1.178 64.282 63.100 0.006 0.000 0.889 166 P CB -0.014 31.684 31.700 -0.002 0.000 0.790 167 V N -0.760 119.132 119.914 -0.036 0.000 2.407 167 V HA -0.289 3.785 4.120 -0.077 0.000 0.248 167 V C 2.525 178.592 176.094 -0.046 0.000 1.055 167 V CA 1.947 64.218 62.300 -0.047 0.000 1.049 167 V CB -1.547 30.193 31.823 -0.139 0.000 0.662 167 V HN 0.222 nan 8.190 nan 0.000 0.455 168 c N -0.538 118.000 118.600 -0.104 0.000 2.432 168 c HA -0.124 4.399 4.570 -0.077 0.000 0.277 168 c C 2.818 177.059 174.090 0.252 0.000 1.249 168 c CA 0.627 56.956 56.329 0.000 0.000 1.725 168 c CB -0.922 41.555 42.510 -0.055 0.000 2.028 168 c HN 0.456 nan 8.230 nan 0.000 0.477 169 K N 0.839 121.344 120.400 0.176 0.000 2.063 169 K HA -0.131 4.142 4.320 -0.077 0.000 0.208 169 K C 1.305 177.993 176.600 0.147 0.000 1.048 169 K CA 1.550 57.936 56.287 0.165 0.000 0.928 169 K CB -0.690 31.873 32.500 0.105 0.000 0.713 169 K HN 0.466 nan 8.250 nan 0.000 0.442 170 D N -0.017 120.457 120.400 0.124 0.000 2.378 170 D HA -0.056 4.538 4.640 -0.077 0.000 0.227 170 D C 1.424 177.814 176.300 0.151 0.000 1.012 170 D CA 0.564 54.633 54.000 0.115 0.000 0.905 170 D CB 0.116 40.970 40.800 0.090 0.000 0.895 170 D HN 0.199 nan 8.370 nan 0.000 0.532 171 S N -1.824 114.007 115.700 0.218 0.000 2.556 171 S HA 0.116 4.540 4.470 -0.077 0.000 0.216 171 S C 0.809 175.545 174.600 0.227 0.000 0.970 171 S CA -0.270 58.084 58.200 0.256 0.000 0.912 171 S CB 0.683 64.138 63.200 0.425 0.000 0.790 171 S HN 0.049 nan 8.310 nan 0.000 0.504 172 T N -0.034 114.640 114.554 0.200 0.000 2.843 172 T HA 0.494 4.797 4.350 -0.077 0.000 0.302 172 T C -0.018 174.736 174.700 0.090 0.000 1.232 172 T CA -0.762 61.432 62.100 0.157 0.000 1.009 172 T CB 1.633 70.620 68.868 0.199 0.000 1.254 172 T HN 0.113 nan 8.240 nan 0.000 0.504 173 R N 0.812 121.340 120.500 0.046 0.000 2.223 173 R HA 0.288 4.581 4.340 -0.077 0.000 0.198 173 R C 0.742 177.024 176.300 -0.030 0.000 0.984 173 R CA 0.071 56.175 56.100 0.006 0.000 1.018 173 R CB 0.095 30.388 30.300 -0.012 0.000 0.945 173 R HN 0.481 nan 8.270 nan 0.000 0.479 174 I N 2.230 122.764 120.570 -0.059 0.000 2.752 174 I HA -0.042 4.081 4.170 -0.077 0.000 0.287 174 I C 0.817 176.887 176.117 -0.079 0.000 1.188 174 I CA 0.244 61.457 61.300 -0.146 0.000 1.427 174 I CB 0.112 37.918 38.000 -0.324 0.000 1.365 174 I HN 0.081 nan 8.210 nan 0.000 0.585 175 R N 6.064 126.506 120.500 -0.097 0.000 2.296 175 R HA 0.350 4.643 4.340 -0.077 0.000 0.323 175 R C -0.676 175.615 176.300 -0.015 0.000 1.067 175 R CA -0.361 55.712 56.100 -0.046 0.000 0.946 175 R CB 0.254 30.517 30.300 -0.062 0.000 0.991 175 R HN 0.492 nan 8.270 nan 0.000 0.448 176 I N 4.271 124.871 120.570 0.049 0.000 2.331 176 I HA 0.124 4.248 4.170 -0.077 0.000 0.292 176 I C 0.970 177.149 176.117 0.103 0.000 0.998 176 I CA -0.272 61.100 61.300 0.120 0.000 1.267 176 I CB 1.797 39.924 38.000 0.211 0.000 1.386 176 I HN 0.685 nan 8.210 nan 0.000 0.476 177 T N 0.154 114.774 114.554 0.111 0.000 2.910 177 T HA 0.242 4.546 4.350 -0.077 0.000 0.279 177 T C 0.647 175.407 174.700 0.100 0.000 0.989 177 T CA -0.730 61.415 62.100 0.076 0.000 0.968 177 T CB 1.355 70.249 68.868 0.044 0.000 1.135 177 T HN 0.462 nan 8.240 nan 0.000 0.562 178 D N 0.403 120.838 120.400 0.060 0.000 2.348 178 D HA -0.020 4.574 4.640 -0.077 0.000 0.216 178 D C 0.830 177.163 176.300 0.055 0.000 0.970 178 D CA 0.501 54.533 54.000 0.054 0.000 0.889 178 D CB -0.067 40.735 40.800 0.002 0.000 0.912 178 D HN 0.471 nan 8.370 nan 0.000 0.524 179 N N 0.255 118.996 118.700 0.068 0.000 2.322 179 N HA 0.093 4.787 4.740 -0.077 0.000 0.216 179 N C 0.217 175.856 175.510 0.214 0.000 1.144 179 N CA 0.251 53.357 53.050 0.093 0.000 0.830 179 N CB 0.572 39.075 38.487 0.027 0.000 1.034 179 N HN 0.284 nan 8.380 nan 0.000 0.484 180 M N -0.025 119.731 119.600 0.259 0.000 2.618 180 M HA 0.504 4.938 4.480 -0.077 0.000 0.281 180 M C -1.312 175.178 176.300 0.316 0.000 1.267 180 M CA -1.054 54.392 55.300 0.244 0.000 0.845 180 M CB 2.551 35.315 32.600 0.272 0.000 1.732 180 M HN -0.054 nan 8.290 nan 0.000 0.461 181 F N -0.291 119.706 119.950 0.078 0.000 2.645 181 F HA 0.881 5.361 4.527 -0.078 0.000 0.310 181 F C -1.093 174.550 175.800 -0.261 0.000 1.102 181 F CA -1.485 56.465 58.000 -0.084 0.000 0.952 181 F CB 0.787 39.682 39.000 -0.175 0.000 1.326 181 F HN 0.881 nan 8.300 nan 0.000 0.456 182 c N 1.683 120.145 118.600 -0.231 0.000 2.667 182 c HA 1.030 5.554 4.570 -0.077 0.000 0.323 182 c C -0.487 173.457 174.090 -0.242 0.000 1.214 182 c CA -0.050 55.920 56.329 -0.598 0.000 1.721 182 c CB 0.786 42.538 42.510 -1.263 0.000 2.275 182 c HN 1.576 nan 8.230 nan 0.000 0.491 183 A N 1.421 124.158 122.820 -0.138 0.000 2.486 183 A HA 0.750 5.024 4.320 -0.077 0.000 0.300 183 A C -1.475 176.175 177.584 0.110 0.000 1.048 183 A CA -0.476 51.541 52.037 -0.034 0.000 0.696 183 A CB 0.681 19.639 19.000 -0.069 0.000 1.278 183 A HN 0.910 nan 8.150 nan 0.000 0.405 184 Y N 1.433 121.849 120.300 0.193 0.000 2.307 184 Y HA 0.268 4.771 4.550 -0.078 0.000 0.324 184 Y C 1.549 177.565 175.900 0.194 0.000 1.238 184 Y CA -0.426 57.772 58.100 0.163 0.000 1.280 184 Y CB 1.113 39.628 38.460 0.091 0.000 1.248 184 Y HN 0.646 nan 8.280 nan 0.000 0.508 185 K N 1.081 121.699 120.400 0.364 0.000 2.288 185 K HA -0.042 4.231 4.320 -0.077 0.000 0.201 185 K C 0.222 176.914 176.600 0.153 0.000 1.048 185 K CA 0.408 56.856 56.287 0.269 0.000 0.956 185 K CB -0.202 32.428 32.500 0.217 0.000 0.746 185 K HN 0.663 nan 8.250 nan 0.000 0.461 186 K N 1.065 121.259 120.400 -0.343 0.000 2.675 186 K HA -0.274 4.000 4.320 -0.077 0.000 0.459 186 K C 0.279 176.591 176.600 -0.481 0.000 2.260 186 K CA 1.296 57.248 56.287 -0.559 0.000 1.686 186 K CB 0.143 31.981 32.500 -1.104 0.000 0.853 186 K HN 0.400 nan 8.250 nan 0.000 0.379 187 R N 0.036 120.400 120.500 -0.226 0.000 2.870 187 R HA 0.815 5.108 4.340 -0.077 0.000 0.262 187 R C -0.478 175.930 176.300 0.181 0.000 1.112 187 R CA -0.719 55.420 56.100 0.065 0.000 0.976 187 R CB 1.771 32.090 30.300 0.031 0.000 1.261 187 R HN 0.843 nan 8.270 nan 0.000 0.453 188 G N 0.198 109.110 108.800 0.188 0.000 2.321 188 G HA2 0.329 4.243 3.960 -0.077 0.000 0.339 188 G HA3 0.329 4.243 3.960 -0.077 0.000 0.339 188 G C -2.151 172.843 174.900 0.157 0.000 1.518 188 G CA -0.165 45.033 45.100 0.164 0.000 0.994 188 G HN 0.769 nan 8.290 nan 0.000 0.668 189 D N -1.022 119.453 120.400 0.126 0.000 2.755 189 D HA 0.724 5.317 4.640 -0.077 0.000 0.277 189 D C 0.200 176.569 176.300 0.115 0.000 1.261 189 D CA 0.630 54.705 54.000 0.125 0.000 0.759 189 D CB 1.444 42.297 40.800 0.089 0.000 1.279 189 D HN 1.205 nan 8.370 nan 0.000 0.420 190 A N -0.038 122.853 122.820 0.120 0.000 2.246 190 A HA 0.785 5.058 4.320 -0.077 0.000 0.291 190 A C -0.097 177.533 177.584 0.076 0.000 1.103 190 A CA -0.161 51.938 52.037 0.103 0.000 0.844 190 A CB 0.822 19.883 19.000 0.103 0.000 1.136 190 A HN 0.685 nan 8.150 nan 0.000 0.500 191 c N -1.361 117.287 118.600 0.080 0.000 3.314 191 c HA 0.469 4.993 4.570 -0.077 0.000 0.344 191 c C -0.727 173.420 174.090 0.094 0.000 1.461 191 c CA -0.660 55.716 56.329 0.079 0.000 1.249 191 c CB 0.702 43.255 42.510 0.073 0.000 1.632 191 c HN 0.961 nan 8.230 nan 0.000 0.452 192 E N 0.746 121.003 120.200 0.095 0.000 2.608 192 E HA 0.328 4.631 4.350 -0.077 0.000 0.259 192 E C 1.017 177.685 176.600 0.112 0.000 0.951 192 E CA 1.427 57.891 56.400 0.106 0.000 0.945 192 E CB 0.115 29.870 29.700 0.091 0.000 0.916 192 E HN 1.267 nan 8.360 nan 0.000 0.477 193 G N 3.666 112.541 108.800 0.126 0.000 2.279 193 G HA2 -0.251 3.662 3.960 -0.077 0.000 0.223 193 G HA3 -0.251 3.662 3.960 -0.077 0.000 0.223 193 G C 0.664 175.661 174.900 0.162 0.000 1.015 193 G CA 0.183 45.366 45.100 0.139 0.000 0.621 193 G HN 0.582 nan 8.290 nan 0.000 0.506 194 D N 1.185 121.671 120.400 0.143 0.000 2.305 194 D HA 0.197 4.791 4.640 -0.077 0.000 0.206 194 D C 1.490 177.871 176.300 0.136 0.000 0.974 194 D CA 0.826 54.908 54.000 0.137 0.000 0.871 194 D CB -0.007 40.860 40.800 0.112 0.000 0.947 194 D HN 0.380 nan 8.370 nan 0.000 0.516 195 S N -0.567 115.214 115.700 0.136 0.000 2.561 195 S HA 0.254 4.678 4.470 -0.077 0.000 0.294 195 S C 1.576 176.223 174.600 0.079 0.000 1.294 195 S CA 0.928 59.207 58.200 0.131 0.000 1.055 195 S CB 0.790 64.099 63.200 0.181 0.000 0.819 195 S HN 0.485 nan 8.310 nan 0.000 0.503 196 G N 1.844 110.690 108.800 0.077 0.000 2.225 196 G HA2 -0.193 3.721 3.960 -0.077 0.000 0.254 196 G HA3 -0.193 3.721 3.960 -0.077 0.000 0.254 196 G C 0.418 175.404 174.900 0.144 0.000 0.988 196 G CA 0.012 45.159 45.100 0.079 0.000 0.625 196 G HN 1.144 nan 8.290 nan 0.000 0.527 197 G N 0.810 109.708 108.800 0.163 0.000 2.599 197 G HA2 0.599 4.513 3.960 -0.077 0.000 0.264 197 G HA3 0.599 4.513 3.960 -0.077 0.000 0.264 197 G C -1.977 173.058 174.900 0.225 0.000 1.200 197 G CA -0.281 44.930 45.100 0.184 0.000 0.896 197 G HN 0.350 nan 8.290 nan 0.000 0.536 198 P HA 0.271 nan 4.420 nan 0.000 0.288 198 P C -1.401 176.059 177.300 0.266 0.000 1.267 198 P CA -0.445 62.796 63.100 0.236 0.000 0.815 198 P CB 1.413 33.225 31.700 0.188 0.000 0.989 199 F N 5.132 125.164 119.950 0.137 0.000 2.375 199 F HA 0.395 4.876 4.527 -0.077 0.000 0.361 199 F C -0.514 175.331 175.800 0.076 0.000 1.117 199 F CA -0.651 57.389 58.000 0.066 0.000 1.037 199 F CB 0.828 39.795 39.000 -0.054 0.000 1.192 199 F HN 0.181 nan 8.300 nan 0.000 0.452 200 V N 4.180 123.970 119.914 -0.207 0.000 2.994 200 V HA 0.711 4.785 4.120 -0.077 0.000 0.318 200 V C -0.634 175.430 176.094 -0.050 0.000 1.085 200 V CA -0.946 61.332 62.300 -0.036 0.000 0.998 200 V CB 2.058 33.906 31.823 0.042 0.000 1.063 200 V HN 0.855 nan 8.190 nan 0.000 0.447 201 M N 2.126 121.799 119.600 0.121 0.000 2.501 201 M HA 0.533 4.966 4.480 -0.077 0.000 0.293 201 M C -0.947 175.315 176.300 -0.064 0.000 1.192 201 M CA -0.561 54.758 55.300 0.032 0.000 0.886 201 M CB 2.801 35.395 32.600 -0.009 0.000 1.710 201 M HN 0.804 nan 8.290 nan 0.000 0.457 202 K N 1.046 121.171 120.400 -0.458 0.000 2.240 202 K HA 0.411 4.685 4.320 -0.077 0.000 0.271 202 K C 0.147 176.518 176.600 -0.382 0.000 1.018 202 K CA -0.198 55.595 56.287 -0.822 0.000 0.874 202 K CB 1.665 33.275 32.500 -1.483 0.000 1.098 202 K HN 0.737 nan 8.250 nan 0.000 0.458 203 S N 3.616 119.203 115.700 -0.189 0.000 2.163 203 S HA -0.143 4.280 4.470 -0.077 0.000 0.151 203 S C 0.737 175.247 174.600 -0.150 0.000 1.382 203 S CA 1.132 59.267 58.200 -0.109 0.000 2.383 203 S CB -0.465 62.758 63.200 0.038 0.000 0.325 203 S HN 1.027 nan 8.310 nan 0.000 0.349 204 N N 0.622 119.318 118.700 -0.007 0.000 2.300 204 N HA -0.374 4.320 4.740 -0.077 0.000 0.235 204 N C -0.145 175.362 175.510 -0.005 0.000 1.305 204 N CA 1.162 54.219 53.050 0.011 0.000 0.781 204 N CB -1.684 36.834 38.487 0.052 0.000 1.217 204 N HN 0.672 nan 8.380 nan 0.000 0.603 205 N N -1.355 117.316 118.700 -0.049 0.000 2.708 205 N HA -0.192 4.502 4.740 -0.077 0.000 0.251 205 N C -0.747 174.684 175.510 -0.131 0.000 1.123 205 N CA 1.503 54.491 53.050 -0.104 0.000 0.739 205 N CB -0.626 37.827 38.487 -0.058 0.000 1.113 205 N HN 0.585 nan 8.380 nan 0.000 0.561 206 R N -0.967 119.476 120.500 -0.096 0.000 2.643 206 R HA 0.449 4.742 4.340 -0.077 0.000 0.272 206 R C -0.499 175.647 176.300 -0.258 0.000 0.995 206 R CA -0.575 55.442 56.100 -0.139 0.000 1.032 206 R CB 0.721 30.901 30.300 -0.201 0.000 1.126 206 R HN 0.110 nan 8.270 nan 0.000 0.505 207 W N 1.319 122.466 121.300 -0.255 0.000 2.351 207 W HA 0.300 4.918 4.660 -0.071 0.000 0.311 207 W C -0.545 175.641 176.519 -0.556 0.000 1.168 207 W CA 0.007 57.169 57.345 -0.305 0.000 1.200 207 W CB 0.588 29.831 29.460 -0.361 0.000 1.221 207 W HN 0.388 nan 8.180 nan 0.000 0.519 208 Y N 1.207 121.488 120.300 -0.032 0.000 2.446 208 Y HA 0.232 4.737 4.550 -0.076 0.000 0.345 208 Y C 0.127 175.985 175.900 -0.071 0.000 0.984 208 Y CA -1.337 56.716 58.100 -0.078 0.000 1.058 208 Y CB 1.862 40.289 38.460 -0.054 0.000 1.220 208 Y HN 0.301 nan 8.280 nan 0.000 0.455 209 Q N 3.304 123.138 119.800 0.056 0.000 2.337 209 Q HA 0.217 4.511 4.340 -0.077 0.000 0.255 209 Q C -0.032 176.087 176.000 0.200 0.000 0.997 209 Q CA -0.362 55.489 55.803 0.080 0.000 0.925 209 Q CB 0.659 29.414 28.738 0.028 0.000 1.212 209 Q HN 0.767 nan 8.270 nan 0.000 0.436 210 M N 2.010 121.771 119.600 0.269 0.000 2.534 210 M HA 0.295 4.729 4.480 -0.077 0.000 0.263 210 M C 0.695 177.207 176.300 0.353 0.000 1.152 210 M CA 0.522 55.972 55.300 0.250 0.000 1.145 210 M CB 0.305 33.008 32.600 0.173 0.000 1.333 210 M HN 0.591 nan 8.290 nan 0.000 0.477 211 G N 0.277 109.358 108.800 0.469 0.000 2.725 211 G HA2 0.744 4.658 3.960 -0.077 0.000 0.288 211 G HA3 0.744 4.658 3.960 -0.077 0.000 0.288 211 G C -1.484 173.630 174.900 0.356 0.000 1.399 211 G CA -0.586 44.759 45.100 0.407 0.000 0.859 211 G HN 0.120 nan 8.290 nan 0.000 0.479 212 I N 0.558 121.302 120.570 0.291 0.000 2.466 212 I HA 0.255 4.379 4.170 -0.077 0.000 0.289 212 I C -0.074 176.183 176.117 0.234 0.000 1.026 212 I CA -1.050 60.409 61.300 0.265 0.000 1.078 212 I CB 2.373 40.490 38.000 0.195 0.000 1.249 212 I HN 0.132 nan 8.210 nan 0.000 0.429 213 V N 5.219 125.275 119.914 0.237 0.000 2.475 213 V HA -0.047 4.027 4.120 -0.077 0.000 0.292 213 V C 0.878 176.964 176.094 -0.013 0.000 1.003 213 V CA 0.746 63.038 62.300 -0.014 0.000 1.120 213 V CB 0.641 32.519 31.823 0.092 0.000 0.937 213 V HN 0.971 nan 8.190 nan 0.000 0.476 214 S N 5.402 121.004 115.700 -0.163 0.000 2.783 214 S HA 0.340 4.764 4.470 -0.077 0.000 0.205 214 S C 0.069 174.780 174.600 0.184 0.000 0.910 214 S CA -0.025 58.245 58.200 0.116 0.000 0.861 214 S CB 0.467 63.743 63.200 0.127 0.000 0.830 214 S HN 0.862 nan 8.310 nan 0.000 0.630 215 W N 0.036 121.281 121.300 -0.093 0.000 3.042 215 W HA 0.704 5.317 4.660 -0.078 0.000 0.342 215 W C -0.552 175.961 176.519 -0.010 0.000 1.240 215 W CA -0.770 56.524 57.345 -0.084 0.000 1.166 215 W CB 0.468 29.843 29.460 -0.142 0.000 1.469 215 W HN 0.541 nan 8.180 nan 0.000 0.579 216 G N 0.383 109.345 108.800 0.270 0.000 2.673 216 G HA2 0.486 4.400 3.960 -0.077 0.000 0.292 216 G HA3 0.486 4.400 3.960 -0.077 0.000 0.292 216 G C -1.802 173.266 174.900 0.280 0.000 1.450 216 G CA -0.850 44.352 45.100 0.170 0.000 0.837 216 G HN 0.483 nan 8.290 nan 0.000 0.505 220 c N 1.046 119.675 118.600 0.048 0.000 3.114 220 c HA 0.769 5.293 4.570 -0.077 0.000 0.215 220 c C 0.176 174.287 174.090 0.036 0.000 1.759 220 c CA -0.570 55.787 56.329 0.047 0.000 1.455 220 c CB -1.587 40.954 42.510 0.052 0.000 2.528 220 c HN 0.555 nan 8.230 nan 0.000 0.511 221 R N 0.206 120.697 120.500 -0.015 0.000 3.329 221 R HA 0.118 4.412 4.340 -0.077 0.000 0.251 221 R C -2.083 174.176 176.300 -0.070 0.000 1.023 221 R CA -0.570 55.516 56.100 -0.025 0.000 1.009 221 R CB 0.900 31.194 30.300 -0.011 0.000 1.250 221 R HN 0.253 nan 8.270 nan 0.000 0.518 222 D N 0.067 120.435 120.400 -0.054 0.000 2.414 222 D HA 0.316 4.909 4.640 -0.077 0.000 0.242 222 D C 1.337 177.571 176.300 -0.110 0.000 1.129 222 D CA 2.030 55.985 54.000 -0.075 0.000 0.885 222 D CB 0.588 41.370 40.800 -0.031 0.000 1.198 222 D HN 0.741 nan 8.370 nan 0.000 0.437 223 G N 0.893 109.585 108.800 -0.180 0.000 2.184 223 G HA2 -0.264 3.650 3.960 -0.077 0.000 0.264 223 G HA3 -0.264 3.650 3.960 -0.077 0.000 0.264 223 G C 0.221 174.955 174.900 -0.276 0.000 0.975 223 G CA 0.208 45.211 45.100 -0.161 0.000 0.642 223 G HN 0.378 nan 8.290 nan 0.000 0.536 224 K N -0.589 119.559 120.400 -0.420 0.000 2.281 224 K HA 0.772 5.046 4.320 -0.077 0.000 0.242 224 K C -0.861 175.373 176.600 -0.609 0.000 0.971 224 K CA -0.642 55.462 56.287 -0.305 0.000 0.834 224 K CB 1.738 34.194 32.500 -0.073 0.000 1.181 224 K HN 0.221 nan 8.250 nan 0.000 0.435 225 Y N -1.550 118.774 120.300 0.040 0.000 2.581 225 Y HA 0.439 4.942 4.550 -0.078 0.000 0.345 225 Y C 0.748 176.542 175.900 -0.176 0.000 1.036 225 Y CA -1.220 56.828 58.100 -0.088 0.000 1.042 225 Y CB 1.810 40.139 38.460 -0.217 0.000 1.289 225 Y HN 0.682 nan 8.280 nan 0.000 0.471 226 G N 0.844 109.618 108.800 -0.043 0.000 2.444 226 G HA2 0.471 4.385 3.960 -0.077 0.000 0.268 226 G HA3 0.471 4.385 3.960 -0.077 0.000 0.268 226 G C -1.515 173.028 174.900 -0.594 0.000 1.203 226 G CA -0.153 44.813 45.100 -0.224 0.000 0.835 226 G HN 0.323 nan 8.290 nan 0.000 0.543 227 F N 0.263 119.678 119.950 -0.892 0.000 2.469 227 F HA 0.554 5.035 4.527 -0.078 0.000 0.332 227 F C -0.480 174.678 175.800 -1.071 0.000 1.103 227 F CA -0.435 56.982 58.000 -0.972 0.000 0.979 227 F CB 2.086 40.151 39.000 -1.558 0.000 1.137 227 F HN 0.319 nan 8.300 nan 0.000 0.463 228 Y N -0.042 119.845 120.300 -0.689 0.000 2.499 228 Y HA 0.425 4.928 4.550 -0.079 0.000 0.347 228 Y C 0.169 175.773 175.900 -0.494 0.000 0.987 228 Y CA -1.441 56.242 58.100 -0.695 0.000 1.044 228 Y CB 1.643 39.345 38.460 -1.264 0.000 1.245 228 Y HN 0.389 nan 8.280 nan 0.000 0.461 229 T N 2.584 117.112 114.554 -0.044 0.000 2.834 229 T HA -0.024 4.280 4.350 -0.077 0.000 0.298 229 T C -0.206 174.612 174.700 0.198 0.000 0.966 229 T CA -0.126 62.032 62.100 0.096 0.000 1.141 229 T CB -0.216 68.734 68.868 0.136 0.000 0.905 229 T HN 0.453 nan 8.240 nan 0.000 0.535 230 H N 4.674 123.859 119.070 0.191 0.000 3.157 230 H HA 0.142 4.651 4.556 -0.077 0.000 0.260 230 H C 1.078 176.554 175.328 0.245 0.000 1.232 230 H CA -0.528 55.719 56.048 0.332 0.000 1.488 230 H CB -0.117 29.819 29.762 0.291 0.000 1.548 230 H HN 0.395 nan 8.280 nan 0.000 0.487 231 V N 5.906 126.080 119.914 0.432 0.000 2.282 231 V HA -0.309 3.764 4.120 -0.077 0.000 0.249 231 V C 2.220 178.532 176.094 0.363 0.000 1.057 231 V CA 1.969 64.480 62.300 0.351 0.000 1.032 231 V CB -0.890 31.114 31.823 0.302 0.000 0.645 231 V HN 0.586 nan 8.190 nan 0.000 0.447 232 F N 1.233 121.393 119.950 0.349 0.000 2.171 232 F HA -0.141 4.339 4.527 -0.078 0.000 0.300 232 F C 2.557 178.453 175.800 0.161 0.000 1.090 232 F CA 1.533 59.678 58.000 0.242 0.000 1.293 232 F CB -0.347 38.791 39.000 0.230 0.000 1.013 232 F HN -0.022 nan 8.300 nan 0.000 0.486 233 R N 0.311 120.775 120.500 -0.060 0.000 2.200 233 R HA -0.074 4.220 4.340 -0.077 0.000 0.234 233 R C 1.666 177.860 176.300 -0.176 0.000 1.127 233 R CA 1.115 57.046 56.100 -0.282 0.000 0.989 233 R CB -0.741 29.365 30.300 -0.323 0.000 0.869 233 R HN 0.381 nan 8.270 nan 0.000 0.459 234 L N -0.030 121.172 121.223 -0.034 0.000 2.769 234 L HA 0.182 4.476 4.340 -0.077 0.000 0.240 234 L C 1.979 178.930 176.870 0.136 0.000 1.163 234 L CA -0.113 54.779 54.840 0.086 0.000 0.962 234 L CB 0.126 42.277 42.059 0.153 0.000 1.258 234 L HN -0.035 nan 8.230 nan 0.000 0.513 235 K N 1.663 122.040 120.400 -0.038 0.000 2.147 235 K HA -0.188 4.086 4.320 -0.077 0.000 0.205 235 K C 2.024 178.619 176.600 -0.008 0.000 1.049 235 K CA 1.432 57.712 56.287 -0.012 0.000 0.936 235 K CB 0.220 32.674 32.500 -0.076 0.000 0.722 235 K HN 0.403 nan 8.250 nan 0.000 0.446 236 K N -0.703 119.680 120.400 -0.028 0.000 2.032 236 K HA -0.219 4.054 4.320 -0.077 0.000 0.209 236 K C 2.003 178.632 176.600 0.048 0.000 1.048 236 K CA 1.672 57.959 56.287 -0.001 0.000 0.927 236 K CB -0.834 31.670 32.500 0.007 0.000 0.712 236 K HN 0.245 nan 8.250 nan 0.000 0.441 237 W N 2.286 123.574 121.300 -0.021 0.000 2.358 237 W HA -0.039 4.574 4.660 -0.078 0.000 0.303 237 W C 1.689 178.177 176.519 -0.052 0.000 1.208 237 W CA 1.294 58.629 57.345 -0.017 0.000 1.274 237 W CB -0.132 29.372 29.460 0.074 0.000 1.138 237 W HN -0.033 nan 8.180 nan 0.000 0.515 238 I N 0.541 121.045 120.570 -0.110 0.000 2.163 238 I HA -0.390 3.734 4.170 -0.077 0.000 0.243 238 I C 2.565 178.417 176.117 -0.441 0.000 1.085 238 I CA 1.809 62.889 61.300 -0.367 0.000 1.347 238 I CB -0.847 37.111 38.000 -0.070 0.000 1.044 238 I HN 0.118 nan 8.210 nan 0.000 0.408 239 Q N 0.592 120.234 119.800 -0.264 0.000 2.050 239 Q HA -0.266 4.028 4.340 -0.077 0.000 0.202 239 Q C 2.279 178.093 176.000 -0.310 0.000 0.980 239 Q CA 1.633 57.289 55.803 -0.245 0.000 0.840 239 Q CB -0.191 28.466 28.738 -0.135 0.000 0.898 239 Q HN 0.383 nan 8.270 nan 0.000 0.424 240 K N 0.396 120.614 120.400 -0.302 0.000 2.001 240 K HA -0.207 4.066 4.320 -0.077 0.000 0.214 240 K C 2.016 178.363 176.600 -0.422 0.000 1.050 240 K CA 1.788 57.892 56.287 -0.305 0.000 0.934 240 K CB -0.160 32.197 32.500 -0.239 0.000 0.718 240 K HN 0.039 nan 8.250 nan 0.000 0.443 241 V N 1.561 121.103 119.914 -0.620 0.000 2.332 241 V HA -0.272 3.802 4.120 -0.077 0.000 0.248 241 V C 2.319 178.074 176.094 -0.564 0.000 1.055 241 V CA 1.827 63.763 62.300 -0.606 0.000 1.038 241 V CB -0.350 30.851 31.823 -1.037 0.000 0.651 241 V HN 0.345 nan 8.190 nan 0.000 0.450 242 I N 1.308 121.440 120.570 -0.731 0.000 2.163 242 I HA -0.243 3.881 4.170 -0.077 0.000 0.240 242 I C 2.353 178.277 176.117 -0.322 0.000 1.081 242 I CA 2.196 63.041 61.300 -0.759 0.000 1.353 242 I CB -0.589 36.937 38.000 -0.791 0.000 1.054 242 I HN 0.527 nan 8.210 nan 0.000 0.407 243 D N -0.076 120.159 120.400 -0.275 0.000 2.224 243 D HA -0.265 4.329 4.640 -0.077 0.000 0.205 243 D C 2.008 178.190 176.300 -0.196 0.000 0.965 243 D CA 0.746 54.643 54.000 -0.171 0.000 0.852 243 D CB -0.482 40.228 40.800 -0.150 0.000 0.947 243 D HN 0.367 nan 8.370 nan 0.000 0.494 244 Q N -1.212 118.383 119.800 -0.341 0.000 2.432 244 Q HA 0.066 4.359 4.340 -0.077 0.000 0.205 244 Q C 0.280 175.848 176.000 -0.720 0.000 0.945 244 Q CA 0.516 55.985 55.803 -0.557 0.000 0.924 244 Q CB 0.097 28.362 28.738 -0.787 0.000 1.016 244 Q HN 0.414 nan 8.270 nan 0.000 0.503 245 F N -1.426 118.514 119.950 -0.017 0.000 2.856 245 F HA 0.403 4.884 4.527 -0.077 0.000 0.338 245 F C 0.619 176.565 175.800 0.244 0.000 1.100 245 F CA 0.006 58.077 58.000 0.119 0.000 1.150 245 F CB 1.908 40.991 39.000 0.138 0.000 1.101 245 F HN 0.083 nan 8.300 nan 0.000 0.548 246 G N 0.000 109.005 108.800 0.342 0.000 5.446 246 G HA2 0.000 3.914 3.960 -0.077 0.000 0.244 246 G HA3 0.000 3.914 3.960 -0.077 0.000 0.244 246 G CA 0.000 45.312 45.100 0.354 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925