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 1nu9_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEGRIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKETWKG 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 0.000 174.124 174.090 0.056 0.000 1.270 1 c CA 0.000 56.346 56.329 0.027 0.000 1.963 1 c CB 0.000 42.466 42.510 -0.073 0.000 2.134 2 G N 1.132 109.984 108.800 0.086 0.000 2.220 2 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.269 2 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.269 2 G C -0.202 174.914 174.900 0.360 0.000 0.977 2 G CA 0.732 45.873 45.100 0.068 0.000 0.634 2 G HN 1.381 nan 8.290 nan 0.000 0.539 3 L N 1.333 122.739 121.223 0.306 0.000 2.264 3 L HA 0.452 4.792 4.340 -0.000 0.000 0.287 3 L C 0.848 177.726 176.870 0.014 0.000 1.039 3 L CA -0.835 54.120 54.840 0.192 0.000 0.829 3 L CB 1.058 43.175 42.059 0.096 0.000 1.211 3 L HN 0.095 nan 8.230 nan 0.000 0.427 4 R N 4.145 124.727 120.500 0.137 0.000 2.316 4 R HA 0.125 4.464 4.340 -0.000 0.000 0.314 4 R C -1.545 174.673 176.300 -0.137 0.000 1.069 4 R CA -1.561 54.513 56.100 -0.043 0.000 0.959 4 R CB 0.557 30.908 30.300 0.085 0.000 0.987 4 R HN 0.321 nan 8.270 nan 0.000 0.446 5 P HA -0.211 nan 4.420 nan 0.000 0.216 5 P C 0.655 177.798 177.300 -0.262 0.000 1.154 5 P CA 1.182 64.126 63.100 -0.260 0.000 0.865 5 P CB 0.229 31.764 31.700 -0.275 0.000 0.789 6 L N -3.917 117.106 121.223 -0.333 0.000 2.591 6 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 6 L C 1.185 177.490 176.870 -0.941 0.000 1.133 6 L CA 1.051 55.545 54.840 -0.577 0.000 0.880 6 L CB -0.911 40.757 42.059 -0.652 0.000 1.033 6 L HN -0.092 nan 8.230 nan 0.000 0.450 7 F N -1.388 118.499 119.950 -0.105 0.000 2.007 7 F HA 0.163 4.690 4.527 -0.000 0.000 0.214 7 F C 2.082 177.877 175.800 -0.007 0.000 1.245 7 F CA -0.349 57.628 58.000 -0.039 0.000 1.293 7 F CB -0.462 38.535 39.000 -0.005 0.000 1.849 7 F HN -0.272 nan 8.300 nan 0.000 0.222 8 E N 1.165 121.514 120.200 0.248 0.000 2.086 8 E HA -0.215 4.134 4.350 -0.000 0.000 0.205 8 E C 1.663 178.294 176.600 0.051 0.000 1.027 8 E CA 1.781 58.266 56.400 0.141 0.000 0.830 8 E CB -0.302 29.490 29.700 0.154 0.000 0.751 8 E HN 0.145 nan 8.360 nan 0.000 0.456 9 K N 0.227 120.631 120.400 0.006 0.000 2.519 9 K HA -0.077 4.242 4.320 -0.000 0.000 0.196 9 K C 0.949 177.519 176.600 -0.049 0.000 1.041 9 K CA 0.799 57.066 56.287 -0.033 0.000 0.954 9 K CB 0.093 32.547 32.500 -0.075 0.000 0.774 9 K HN 0.118 nan 8.250 nan 0.000 0.480 10 K N -0.267 120.098 120.400 -0.059 0.000 2.447 10 K HA 0.112 4.432 4.320 -0.000 0.000 0.205 10 K C -0.327 176.248 176.600 -0.042 0.000 1.059 10 K CA -0.013 56.229 56.287 -0.075 0.000 1.065 10 K CB 0.826 33.239 32.500 -0.144 0.000 0.885 10 K HN -0.138 nan 8.250 nan 0.000 0.545 11 S N 1.055 116.752 115.700 -0.005 0.000 3.641 11 S HA -0.163 4.306 4.470 -0.000 0.000 0.346 11 S C -0.210 174.409 174.600 0.030 0.000 1.074 11 S CA 0.588 58.799 58.200 0.018 0.000 1.026 11 S CB -1.373 61.830 63.200 0.005 0.000 0.908 11 S HN 0.310 nan 8.310 nan 0.000 0.479 12 L N 0.446 121.699 121.223 0.051 0.000 2.334 12 L HA 0.535 4.874 4.340 -0.000 0.000 0.276 12 L C 1.033 178.060 176.870 0.261 0.000 1.014 12 L CA -0.768 54.126 54.840 0.090 0.000 0.815 12 L CB 1.358 43.399 42.059 -0.030 0.000 1.268 12 L HN 0.206 nan 8.230 nan 0.000 0.428 13 E N 1.370 121.713 120.200 0.238 0.000 3.491 13 E HA 0.345 4.695 4.350 -0.000 0.000 0.337 13 E C 0.267 177.017 176.600 0.249 0.000 0.545 13 E CA -0.608 55.930 56.400 0.230 0.000 2.130 13 E CB -0.022 29.749 29.700 0.117 0.000 2.087 13 E HN 0.718 nan 8.360 nan 0.000 0.434 14 G N 0.677 109.470 108.800 -0.012 0.000 3.501 14 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.293 14 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.293 14 G C 0.279 175.172 174.900 -0.011 0.000 0.790 14 G CA 1.188 46.280 45.100 -0.014 0.000 1.092 14 G HN 0.594 nan 8.290 nan 0.000 0.373 15 R N -0.566 119.927 120.500 -0.012 0.000 3.374 15 R HA -0.308 4.032 4.340 -0.000 0.000 0.294 15 R C 1.233 177.528 176.300 -0.009 0.000 0.751 15 R CA 2.103 58.197 56.100 -0.009 0.000 1.019 15 R CB -1.413 28.883 30.300 -0.006 0.000 0.685 15 R HN 0.580 nan 8.270 nan 0.000 0.480 16 I N 2.960 123.527 120.570 -0.006 0.000 2.587 16 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 16 I C 0.047 176.161 176.117 -0.006 0.000 1.134 16 I CA 0.084 61.382 61.300 -0.004 0.000 1.410 16 I CB 0.604 38.604 38.000 -0.001 0.000 1.392 16 I HN 0.059 nan 8.210 nan 0.000 0.545 17 V N 5.886 125.796 119.914 -0.006 0.000 2.487 17 V HA 0.268 4.387 4.120 -0.000 0.000 0.298 17 V C 0.041 176.134 176.094 -0.002 0.000 1.028 17 V CA -0.825 61.471 62.300 -0.007 0.000 0.860 17 V CB 1.735 33.550 31.823 -0.013 0.000 0.991 17 V HN 0.634 nan 8.190 nan 0.000 0.427 18 E N 2.627 122.826 120.200 -0.000 0.000 2.374 18 E HA 0.511 4.861 4.350 -0.000 0.000 0.260 18 E C 0.710 177.310 176.600 0.000 0.000 1.101 18 E CA 0.435 56.836 56.400 0.001 0.000 0.907 18 E CB 1.196 30.896 29.700 0.001 0.000 1.014 18 E HN 0.875 nan 8.360 nan 0.000 0.427 19 G N 0.392 109.193 108.800 0.002 0.000 2.636 19 G HA2 0.123 4.083 3.960 -0.000 0.000 0.246 19 G HA3 0.123 4.083 3.960 -0.000 0.000 0.246 19 G C 0.600 175.496 174.900 -0.006 0.000 1.216 19 G CA 0.194 45.295 45.100 0.001 0.000 0.854 19 G HN 0.582 nan 8.290 nan 0.000 0.572 20 S N -0.683 115.013 115.700 -0.008 0.000 2.524 20 S HA 0.054 4.524 4.470 -0.000 0.000 0.216 20 S C 0.309 174.886 174.600 -0.038 0.000 0.987 20 S CA -0.068 58.120 58.200 -0.020 0.000 0.909 20 S CB 0.148 63.341 63.200 -0.012 0.000 0.781 20 S HN 0.439 nan 8.310 nan 0.000 0.521 21 D N 3.041 123.428 120.400 -0.022 0.000 2.425 21 D HA 0.538 5.178 4.640 -0.000 0.000 0.247 21 D C 0.254 176.545 176.300 -0.016 0.000 1.147 21 D CA 0.371 54.358 54.000 -0.022 0.000 0.879 21 D CB 1.044 41.856 40.800 0.018 0.000 1.179 21 D HN 0.473 nan 8.370 nan 0.000 0.456 22 A N 3.014 125.813 122.820 -0.035 0.000 2.407 22 A HA 0.179 4.499 4.320 -0.000 0.000 0.248 22 A C 0.498 178.140 177.584 0.096 0.000 1.082 22 A CA -0.303 51.718 52.037 -0.028 0.000 0.785 22 A CB 0.286 19.229 19.000 -0.095 0.000 1.020 22 A HN 0.563 nan 8.150 nan 0.000 0.489 23 E N 0.318 120.529 120.200 0.018 0.000 2.349 23 E HA 0.293 4.643 4.350 -0.000 0.000 0.265 23 E C -0.699 175.925 176.600 0.040 0.000 1.064 23 E CA -0.532 55.905 56.400 0.062 0.000 0.886 23 E CB 0.677 30.443 29.700 0.111 0.000 1.036 23 E HN 0.501 nan 8.360 nan 0.000 0.413 24 I N 2.072 122.594 120.570 -0.079 0.000 2.741 24 I HA -0.017 4.153 4.170 -0.000 0.000 0.288 24 I C 1.429 177.576 176.117 0.049 0.000 1.192 24 I CA 1.417 62.602 61.300 -0.192 0.000 1.426 24 I CB -0.208 37.659 38.000 -0.223 0.000 1.367 24 I HN 0.812 nan 8.210 nan 0.000 0.563 25 G N 5.169 114.006 108.800 0.061 0.000 2.155 25 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.257 25 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.257 25 G C 0.937 175.857 174.900 0.033 0.000 0.983 25 G CA 0.589 45.704 45.100 0.026 0.000 0.676 25 G HN 0.780 nan 8.290 nan 0.000 0.528 26 M N -0.668 118.901 119.600 -0.052 0.000 2.562 26 M HA 0.434 4.913 4.480 -0.000 0.000 0.257 26 M C 1.090 176.983 176.300 -0.679 0.000 1.099 26 M CA 1.858 56.904 55.300 -0.423 0.000 1.099 26 M CB 0.430 32.727 32.600 -0.506 0.000 1.427 26 M HN 0.432 nan 8.290 nan 0.000 0.489 27 S N 1.522 116.823 115.700 -0.665 0.000 2.359 27 S HA 0.372 4.842 4.470 -0.000 0.000 0.148 27 S C -2.055 171.949 174.600 -0.994 0.000 1.610 27 S CA -1.174 56.399 58.200 -1.045 0.000 1.274 27 S CB 0.649 63.500 63.200 -0.583 0.000 1.380 27 S HN 0.270 nan 8.310 nan 0.000 0.380 28 P HA 0.018 nan 4.420 nan 0.000 0.231 28 P C 0.573 177.710 177.300 -0.272 0.000 1.158 28 P CA 0.432 63.236 63.100 -0.493 0.000 0.763 28 P CB -0.385 31.102 31.700 -0.355 0.000 0.805 29 W N -1.282 120.020 121.300 0.003 0.000 3.278 29 W HA 0.448 5.108 4.660 -0.001 0.000 0.308 29 W C 0.579 177.133 176.519 0.059 0.000 1.253 29 W CA -0.721 56.636 57.345 0.019 0.000 1.759 29 W CB -1.376 28.086 29.460 0.002 0.000 1.093 29 W HN -0.166 nan 8.180 nan 0.000 0.648 30 Q N 2.056 121.892 119.800 0.061 0.000 2.300 30 Q HA 0.296 4.636 4.340 -0.000 0.000 0.280 30 Q C -0.684 175.463 176.000 0.244 0.000 1.033 30 Q CA 0.381 56.275 55.803 0.150 0.000 0.903 30 Q CB 0.849 29.596 28.738 0.015 0.000 1.195 30 Q HN 0.117 nan 8.270 nan 0.000 0.386 31 V N 5.040 125.125 119.914 0.285 0.000 2.789 31 V HA 0.446 4.565 4.120 -0.000 0.000 0.311 31 V C -0.516 175.757 176.094 0.298 0.000 1.073 31 V CA -0.850 61.608 62.300 0.264 0.000 0.921 31 V CB 2.096 34.047 31.823 0.214 0.000 1.009 31 V HN 0.865 nan 8.190 nan 0.000 0.426 32 M N 4.119 123.849 119.600 0.217 0.000 2.149 32 M HA 0.526 5.006 4.480 -0.000 0.000 0.342 32 M C -1.410 174.982 176.300 0.153 0.000 1.068 32 M CA -0.895 54.504 55.300 0.165 0.000 0.991 32 M CB 1.293 33.856 32.600 -0.061 0.000 1.596 32 M HN 0.571 nan 8.290 nan 0.000 0.439 33 L N 6.292 127.616 121.223 0.168 0.000 2.260 33 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 33 L C -1.805 175.176 176.870 0.184 0.000 1.057 33 L CA 0.295 55.223 54.840 0.146 0.000 0.811 33 L CB 0.443 42.562 42.059 0.100 0.000 1.184 33 L HN 0.580 nan 8.230 nan 0.000 0.429 34 F N 5.227 125.173 119.950 -0.007 0.000 2.467 34 F HA 0.550 5.077 4.527 -0.000 0.000 0.336 34 F C 0.478 176.265 175.800 -0.021 0.000 1.123 34 F CA -0.571 57.415 58.000 -0.024 0.000 0.964 34 F CB 1.085 40.061 39.000 -0.039 0.000 1.136 34 F HN 0.601 nan 8.300 nan 0.000 0.447 35 R N 1.954 122.193 120.500 -0.435 0.000 2.611 35 R HA 0.337 4.677 4.340 -0.000 0.000 0.243 35 R C -0.285 175.832 176.300 -0.305 0.000 1.260 35 R CA -0.444 55.481 56.100 -0.291 0.000 1.095 35 R CB 0.743 30.872 30.300 -0.283 0.000 1.259 35 R HN 0.617 nan 8.270 nan 0.000 0.575 36 S N 1.516 117.178 115.700 -0.064 0.000 2.465 36 S HA 0.196 4.665 4.470 -0.000 0.000 0.280 36 S C -1.956 172.602 174.600 -0.069 0.000 1.232 36 S CA -1.428 56.739 58.200 -0.056 0.000 1.066 36 S CB 0.336 63.519 63.200 -0.028 0.000 0.929 36 S HN 0.367 nan 8.310 nan 0.000 0.494 37 P HA 0.124 nan 4.420 nan 0.000 0.275 37 P C -0.680 176.536 177.300 -0.140 0.000 1.227 37 P CA -0.431 62.622 63.100 -0.079 0.000 0.781 37 P CB 0.397 32.058 31.700 -0.066 0.000 0.906 38 Q N 1.443 121.171 119.800 -0.119 0.000 2.368 38 Q HA -0.028 4.311 4.340 -0.000 0.000 0.331 38 Q C 0.144 175.910 176.000 -0.391 0.000 1.086 38 Q CA 1.328 56.995 55.803 -0.227 0.000 1.031 38 Q CB 0.260 29.025 28.738 0.045 0.000 1.125 38 Q HN 0.487 nan 8.270 nan 0.000 0.389 39 E N 2.248 121.922 120.200 -0.877 0.000 2.451 39 E HA 0.107 4.457 4.350 -0.000 0.000 0.295 39 E C -1.715 174.425 176.600 -0.767 0.000 0.966 39 E CA -0.590 55.454 56.400 -0.594 0.000 0.808 39 E CB 1.120 30.626 29.700 -0.323 0.000 1.242 39 E HN 0.437 nan 8.360 nan 0.000 0.412 40 L N 7.262 128.312 121.223 -0.288 0.000 2.342 40 L HA 0.216 4.556 4.340 -0.000 0.000 0.285 40 L C 0.029 176.876 176.870 -0.039 0.000 1.095 40 L CA 0.394 55.219 54.840 -0.024 0.000 0.843 40 L CB 0.113 42.232 42.059 0.099 0.000 1.201 40 L HN 0.889 nan 8.230 nan 0.000 0.445 41 L N 4.839 126.038 121.223 -0.039 0.000 2.084 41 L HA 0.097 4.437 4.340 -0.000 0.000 0.202 41 L C 0.729 177.626 176.870 0.044 0.000 1.074 41 L CA 0.706 55.537 54.840 -0.015 0.000 0.757 41 L CB -0.011 42.028 42.059 -0.034 0.000 0.918 41 L HN 0.620 nan 8.230 nan 0.000 0.444 42 c N -2.257 116.390 118.600 0.078 0.000 3.284 42 c HA 0.620 5.189 4.570 -0.000 0.000 0.348 42 c C 0.385 174.571 174.090 0.160 0.000 1.448 42 c CA -0.991 55.399 56.329 0.101 0.000 1.223 42 c CB 0.989 43.521 42.510 0.037 0.000 1.588 42 c HN 0.432 nan 8.230 nan 0.000 0.451 43 G N -0.107 108.797 108.800 0.174 0.000 2.531 43 G HA2 0.893 4.852 3.960 -0.000 0.000 0.313 43 G HA3 0.893 4.852 3.960 -0.000 0.000 0.313 43 G C -0.690 174.318 174.900 0.181 0.000 1.238 43 G CA 0.385 45.621 45.100 0.225 0.000 0.994 43 G HN 1.654 nan 8.290 nan 0.000 0.493 44 A N -1.150 121.795 122.820 0.207 0.000 2.511 44 A HA 0.837 5.157 4.320 -0.000 0.000 0.293 44 A C -0.494 177.225 177.584 0.225 0.000 1.098 44 A CA 0.180 52.332 52.037 0.193 0.000 0.643 44 A CB 0.926 20.032 19.000 0.176 0.000 1.302 44 A HN 2.106 nan 8.150 nan 0.000 0.446 45 S N -0.355 115.479 115.700 0.224 0.000 2.546 45 S HA 0.723 5.193 4.470 -0.000 0.000 0.274 45 S C -1.136 173.607 174.600 0.238 0.000 1.121 45 S CA -0.670 57.682 58.200 0.253 0.000 0.887 45 S CB 1.523 64.862 63.200 0.232 0.000 1.094 45 S HN 1.131 nan 8.310 nan 0.000 0.474 46 L N 3.397 124.776 121.223 0.261 0.000 2.265 46 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 46 L C 0.473 177.458 176.870 0.191 0.000 1.058 46 L CA -0.574 54.405 54.840 0.231 0.000 0.809 46 L CB 1.025 43.218 42.059 0.223 0.000 1.179 46 L HN 0.992 nan 8.230 nan 0.000 0.429 47 I N 0.985 121.673 120.570 0.198 0.000 4.082 47 I HA 0.246 4.416 4.170 -0.000 0.000 0.337 47 I C 0.349 176.569 176.117 0.172 0.000 1.352 47 I CA -0.081 61.305 61.300 0.143 0.000 1.097 47 I CB 0.712 38.787 38.000 0.126 0.000 1.048 47 I HN 0.536 nan 8.210 nan 0.000 0.393 48 S N 0.655 116.513 115.700 0.264 0.000 2.655 48 S HA 0.169 4.639 4.470 -0.000 0.000 0.266 48 S C -0.174 174.668 174.600 0.402 0.000 1.149 48 S CA 0.016 58.414 58.200 0.330 0.000 0.818 48 S CB 0.966 64.371 63.200 0.342 0.000 1.130 48 S HN 0.286 nan 8.310 nan 0.000 0.476 49 D N -0.023 120.591 120.400 0.355 0.000 2.378 49 D HA 0.077 4.716 4.640 -0.000 0.000 0.227 49 D C 1.080 177.440 176.300 0.100 0.000 1.012 49 D CA 0.360 54.471 54.000 0.186 0.000 0.905 49 D CB -0.088 40.588 40.800 -0.206 0.000 0.895 49 D HN 0.427 nan 8.370 nan 0.000 0.532 50 R N -1.488 119.080 120.500 0.112 0.000 2.544 50 R HA 0.157 4.497 4.340 -0.000 0.000 0.303 50 R C -0.802 175.332 176.300 -0.277 0.000 0.939 50 R CA -0.174 55.868 56.100 -0.096 0.000 1.102 50 R CB 0.629 30.830 30.300 -0.165 0.000 1.440 50 R HN 0.075 nan 8.270 nan 0.000 0.532 51 W N 0.385 121.747 121.300 0.104 0.000 2.785 51 W HA 0.489 5.149 4.660 -0.001 0.000 0.333 51 W C -0.503 176.085 176.519 0.114 0.000 1.062 51 W CA -0.647 56.758 57.345 0.099 0.000 1.233 51 W CB 1.797 31.299 29.460 0.070 0.000 1.413 51 W HN -0.401 nan 8.180 nan 0.000 0.489 52 V N 4.574 124.700 119.914 0.354 0.000 2.604 52 V HA 0.452 4.572 4.120 -0.000 0.000 0.305 52 V C -0.848 175.422 176.094 0.292 0.000 1.043 52 V CA -1.062 61.403 62.300 0.274 0.000 0.888 52 V CB 1.585 33.526 31.823 0.197 0.000 0.995 52 V HN 0.361 nan 8.190 nan 0.000 0.429 53 L N 4.009 125.381 121.223 0.250 0.000 2.322 53 L HA 0.904 5.244 4.340 -0.000 0.000 0.279 53 L C 0.018 177.010 176.870 0.203 0.000 1.036 53 L CA 0.924 55.906 54.840 0.237 0.000 0.807 53 L CB 1.926 44.112 42.059 0.213 0.000 1.226 53 L HN 0.898 nan 8.230 nan 0.000 0.433 54 T N 2.451 117.117 114.554 0.187 0.000 2.648 54 T HA 0.782 5.132 4.350 -0.000 0.000 0.304 54 T C -1.529 173.221 174.700 0.083 0.000 1.312 54 T CA -0.023 62.154 62.100 0.128 0.000 1.023 54 T CB 0.924 69.851 68.868 0.098 0.000 1.612 54 T HN 0.869 nan 8.240 nan 0.000 0.487 55 A N 0.549 123.365 122.820 -0.006 0.000 2.310 55 A HA 0.755 5.075 4.320 -0.000 0.000 0.299 55 A C 1.435 178.908 177.584 -0.186 0.000 1.147 55 A CA 0.267 52.255 52.037 -0.081 0.000 0.818 55 A CB 0.445 19.343 19.000 -0.170 0.000 1.096 55 A HN 1.222 nan 8.150 nan 0.000 0.495 56 A N 1.172 123.836 122.820 -0.260 0.000 1.898 56 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 56 A C 1.770 179.117 177.584 -0.395 0.000 1.181 56 A CA 1.703 53.460 52.037 -0.466 0.000 0.620 56 A CB -1.048 17.309 19.000 -1.072 0.000 0.819 56 A HN 1.115 nan 8.150 nan 0.000 0.442 57 H N -1.673 117.255 119.070 -0.236 0.000 2.568 57 H HA -0.057 4.499 4.556 -0.000 0.000 0.281 57 H C 1.440 176.780 175.328 0.021 0.000 1.028 57 H CA 1.234 57.306 56.048 0.039 0.000 1.199 57 H CB -0.557 29.318 29.762 0.188 0.000 1.352 57 H HN 0.425 nan 8.280 nan 0.000 0.605 58 c N 0.934 119.331 118.600 -0.338 0.000 2.533 58 c HA 0.289 4.859 4.570 -0.000 0.000 0.272 58 c C 1.386 175.429 174.090 -0.079 0.000 1.371 58 c CA -0.345 55.861 56.329 -0.206 0.000 1.758 58 c CB -0.463 41.921 42.510 -0.209 0.000 1.972 58 c HN 0.355 nan 8.230 nan 0.000 0.522 59 L N 0.485 121.662 121.223 -0.076 0.000 2.331 59 L HA 0.477 4.816 4.340 -0.000 0.000 0.268 59 L C 0.644 177.497 176.870 -0.029 0.000 1.015 59 L CA -0.067 54.747 54.840 -0.043 0.000 0.807 59 L CB 1.263 43.300 42.059 -0.037 0.000 1.293 59 L HN 0.129 nan 8.230 nan 0.000 0.451 60 T N -3.566 110.965 114.554 -0.038 0.000 2.948 60 T HA 0.291 4.641 4.350 -0.000 0.000 0.285 60 T C 0.722 175.396 174.700 -0.043 0.000 1.019 60 T CA -0.678 61.395 62.100 -0.044 0.000 1.013 60 T CB 1.634 70.476 68.868 -0.043 0.000 1.117 60 T HN 0.543 nan 8.240 nan 0.000 0.533 61 E N 0.892 121.059 120.200 -0.055 0.000 2.108 61 E HA -0.212 4.138 4.350 -0.000 0.000 0.203 61 E C 1.830 178.410 176.600 -0.034 0.000 1.022 61 E CA 2.192 58.562 56.400 -0.051 0.000 0.823 61 E CB -0.561 29.097 29.700 -0.071 0.000 0.744 61 E HN 0.752 nan 8.360 nan 0.000 0.456 62 N N 0.392 119.072 118.700 -0.033 0.000 2.512 62 N HA -0.101 4.638 4.740 -0.000 0.000 0.183 62 N C 0.440 175.939 175.510 -0.018 0.000 1.073 62 N CA 0.505 53.540 53.050 -0.024 0.000 0.911 62 N CB 0.067 38.539 38.487 -0.025 0.000 0.964 62 N HN 0.148 nan 8.380 nan 0.000 0.447 63 D N 0.642 121.028 120.400 -0.022 0.000 2.363 63 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 63 D C 0.456 176.747 176.300 -0.014 0.000 0.994 63 D CA 0.676 54.661 54.000 -0.024 0.000 0.890 63 D CB 0.277 41.057 40.800 -0.033 0.000 0.906 63 D HN 0.265 nan 8.370 nan 0.000 0.530 64 L N -2.051 119.173 121.223 0.002 0.000 2.503 64 L HA 0.647 4.987 4.340 -0.000 0.000 0.248 64 L C -1.229 175.675 176.870 0.056 0.000 1.126 64 L CA -1.428 53.432 54.840 0.032 0.000 0.929 64 L CB 0.781 42.855 42.059 0.024 0.000 1.544 64 L HN -0.237 nan 8.230 nan 0.000 0.404 65 L N -1.278 120.006 121.223 0.102 0.000 2.600 65 L HA 1.003 5.343 4.340 -0.000 0.000 0.257 65 L C -0.668 176.265 176.870 0.106 0.000 1.048 65 L CA -0.979 53.913 54.840 0.087 0.000 0.869 65 L CB 1.439 43.544 42.059 0.075 0.000 1.482 65 L HN 0.669 nan 8.230 nan 0.000 0.408 66 V N -1.486 118.472 119.914 0.074 0.000 2.628 66 V HA 0.818 4.938 4.120 -0.000 0.000 0.306 66 V C -0.555 175.567 176.094 0.047 0.000 1.045 66 V CA -0.696 61.653 62.300 0.081 0.000 0.905 66 V CB 1.757 33.632 31.823 0.087 0.000 0.997 66 V HN 0.831 nan 8.190 nan 0.000 0.436 67 R N 4.451 124.969 120.500 0.031 0.000 2.393 67 R HA 0.755 5.095 4.340 -0.000 0.000 0.315 67 R C -1.117 175.205 176.300 0.036 0.000 0.952 67 R CA -0.526 55.563 56.100 -0.019 0.000 0.842 67 R CB 1.998 32.212 30.300 -0.144 0.000 1.163 67 R HN 0.771 nan 8.270 nan 0.000 0.450 68 I N 0.530 121.134 120.570 0.057 0.000 2.603 68 I HA 0.421 4.591 4.170 -0.000 0.000 0.300 68 I C 1.013 177.187 176.117 0.095 0.000 1.017 68 I CA -0.631 60.732 61.300 0.105 0.000 1.098 68 I CB 2.083 40.157 38.000 0.124 0.000 1.279 68 I HN 0.894 nan 8.210 nan 0.000 0.437 69 G N 3.206 112.086 108.800 0.135 0.000 2.143 69 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.248 69 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.248 69 G C 0.117 175.091 174.900 0.123 0.000 0.991 69 G CA -0.205 44.979 45.100 0.141 0.000 0.689 69 G HN 0.607 nan 8.290 nan 0.000 0.522 70 K N -1.268 119.232 120.400 0.166 0.000 2.126 70 K HA 0.564 4.883 4.320 -0.000 0.000 0.257 70 K C 0.833 177.677 176.600 0.407 0.000 1.007 70 K CA -0.301 56.090 56.287 0.173 0.000 0.928 70 K CB 1.023 33.524 32.500 0.002 0.000 1.013 70 K HN 0.313 nan 8.250 nan 0.000 0.473 71 H N -0.505 118.701 119.070 0.226 0.000 2.143 71 H HA 0.164 4.719 4.556 -0.000 0.000 0.238 71 H C -0.123 175.432 175.328 0.377 0.000 0.914 71 H CA 0.348 56.560 56.048 0.274 0.000 1.154 71 H CB 0.477 30.302 29.762 0.106 0.000 1.359 71 H HN 0.421 nan 8.280 nan 0.000 0.493 72 S N 0.361 116.122 115.700 0.100 0.000 2.525 72 S HA 0.232 4.702 4.470 -0.000 0.000 0.278 72 S C 1.066 175.621 174.600 -0.075 0.000 1.234 72 S CA -0.540 57.679 58.200 0.030 0.000 1.058 72 S CB 0.786 63.995 63.200 0.016 0.000 0.983 72 S HN 0.609 nan 8.310 nan 0.000 0.495 73 R N 2.007 122.406 120.500 -0.168 0.000 2.300 73 R HA 0.073 4.412 4.340 -0.000 0.000 0.199 73 R C 1.200 177.388 176.300 -0.187 0.000 0.920 73 R CA 1.061 56.923 56.100 -0.396 0.000 1.046 73 R CB -0.793 29.121 30.300 -0.644 0.000 0.984 73 R HN 0.632 nan 8.270 nan 0.000 0.493 74 T N -2.347 112.156 114.554 -0.086 0.000 3.129 74 T HA 0.274 4.624 4.350 -0.000 0.000 0.251 74 T C 0.494 175.176 174.700 -0.030 0.000 1.117 74 T CA -0.377 61.700 62.100 -0.040 0.000 1.034 74 T CB 0.051 68.914 68.868 -0.007 0.000 0.968 74 T HN 0.019 nan 8.240 nan 0.000 0.526 75 R N -0.646 119.827 120.500 -0.044 0.000 2.739 75 R HA 0.416 4.755 4.340 -0.000 0.000 0.271 75 R C -1.230 175.063 176.300 -0.012 0.000 1.010 75 R CA -0.860 55.233 56.100 -0.012 0.000 0.897 75 R CB 1.103 31.401 30.300 -0.003 0.000 1.236 75 R HN 0.208 nan 8.270 nan 0.000 0.466 76 Y N 2.089 122.326 120.300 -0.106 0.000 2.557 76 Y HA 0.165 4.715 4.550 -0.000 0.000 0.436 76 Y C 1.573 177.418 175.900 -0.091 0.000 1.403 76 Y CA 0.570 58.599 58.100 -0.119 0.000 1.960 76 Y CB 0.543 38.940 38.460 -0.105 0.000 1.785 76 Y HN 0.691 nan 8.280 nan 0.000 0.640 77 R N -1.602 118.480 120.500 -0.698 0.000 2.709 77 R HA 0.201 4.541 4.340 -0.000 0.000 0.200 77 R C 0.520 176.658 176.300 -0.270 0.000 0.974 77 R CA 0.255 56.047 56.100 -0.513 0.000 1.416 77 R CB -0.178 30.048 30.300 -0.123 0.000 1.709 77 R HN 0.426 nan 8.270 nan 0.000 0.546 78 N N 1.737 120.291 118.700 -0.242 0.000 2.415 78 N HA 0.085 4.824 4.740 -0.000 0.000 0.176 78 N C 1.768 177.148 175.510 -0.218 0.000 1.042 78 N CA 1.525 54.467 53.050 -0.181 0.000 0.902 78 N CB 0.600 38.989 38.487 -0.163 0.000 0.986 78 N HN 0.539 nan 8.380 nan 0.000 0.447 79 I N -2.530 117.852 120.570 -0.313 0.000 4.433 79 I HA 0.292 4.462 4.170 -0.000 0.000 0.322 79 I C 0.627 176.640 176.117 -0.173 0.000 1.284 79 I CA -0.248 60.850 61.300 -0.336 0.000 1.269 79 I CB 0.225 37.779 38.000 -0.744 0.000 1.219 79 I HN -0.230 nan 8.210 nan 0.000 0.436 80 E N 3.267 123.331 120.200 -0.226 0.000 2.373 80 E HA 0.212 4.562 4.350 -0.000 0.000 0.267 80 E C -0.759 175.797 176.600 -0.072 0.000 1.032 80 E CA -0.270 56.029 56.400 -0.168 0.000 0.889 80 E CB 0.726 30.232 29.700 -0.323 0.000 0.984 80 E HN 0.067 nan 8.360 nan 0.000 0.425 81 K N 4.519 124.920 120.400 0.001 0.000 2.443 81 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 81 K C -1.008 175.622 176.600 0.049 0.000 0.933 81 K CA -0.803 55.510 56.287 0.043 0.000 0.792 81 K CB 1.375 33.914 32.500 0.065 0.000 1.185 81 K HN 0.515 nan 8.250 nan 0.000 0.425 82 I N 2.228 122.833 120.570 0.058 0.000 2.339 82 I HA 0.300 4.469 4.170 -0.000 0.000 0.290 82 I C 0.069 176.204 176.117 0.030 0.000 0.994 82 I CA -0.456 60.868 61.300 0.039 0.000 1.191 82 I CB 1.397 39.418 38.000 0.036 0.000 1.343 82 I HN 0.300 nan 8.210 nan 0.000 0.458 83 S N 7.047 122.764 115.700 0.028 0.000 2.500 83 S HA 0.530 4.999 4.470 -0.000 0.000 0.301 83 S C -0.160 174.446 174.600 0.011 0.000 1.092 83 S CA -0.649 57.562 58.200 0.018 0.000 1.030 83 S CB 2.263 65.476 63.200 0.022 0.000 1.031 83 S HN 0.652 nan 8.310 nan 0.000 0.483 84 M N 3.808 123.406 119.600 -0.003 0.000 2.235 84 M HA 0.366 4.846 4.480 -0.000 0.000 0.351 84 M C -1.450 174.834 176.300 -0.025 0.000 1.178 84 M CA -0.486 54.808 55.300 -0.010 0.000 1.143 84 M CB 0.279 32.869 32.600 -0.016 0.000 1.530 84 M HN 0.397 nan 8.290 nan 0.000 0.461 85 L N 4.219 125.425 121.223 -0.027 0.000 2.305 85 L HA 0.191 4.531 4.340 -0.000 0.000 0.281 85 L C 0.969 177.797 176.870 -0.070 0.000 1.085 85 L CA 0.631 55.442 54.840 -0.048 0.000 0.813 85 L CB 0.998 43.036 42.059 -0.036 0.000 1.157 85 L HN 0.888 nan 8.230 nan 0.000 0.436 86 E N 2.776 122.916 120.200 -0.101 0.000 2.075 86 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 86 E C 0.054 176.576 176.600 -0.131 0.000 0.969 86 E CA 0.674 57.013 56.400 -0.103 0.000 0.815 86 E CB 0.509 30.142 29.700 -0.112 0.000 0.776 86 E HN 0.305 nan 8.360 nan 0.000 0.457 87 K N 0.469 120.765 120.400 -0.174 0.000 2.557 87 K HA 0.345 4.664 4.320 -0.000 0.000 0.261 87 K C -1.640 174.756 176.600 -0.340 0.000 0.932 87 K CA -0.559 55.544 56.287 -0.306 0.000 0.829 87 K CB 1.585 33.830 32.500 -0.425 0.000 1.358 87 K HN 0.082 nan 8.250 nan 0.000 0.430 88 I N 3.182 123.526 120.570 -0.377 0.000 2.392 88 I HA 0.340 4.509 4.170 -0.000 0.000 0.295 88 I C -0.869 175.017 176.117 -0.384 0.000 0.985 88 I CA -0.884 60.290 61.300 -0.209 0.000 1.221 88 I CB 0.995 38.938 38.000 -0.096 0.000 1.366 88 I HN 0.433 nan 8.210 nan 0.000 0.467 89 Y N 6.203 126.591 120.300 0.146 0.000 2.426 89 Y HA 0.489 5.038 4.550 -0.000 0.000 0.325 89 Y C -0.073 176.051 175.900 0.373 0.000 0.989 89 Y CA -0.505 57.725 58.100 0.218 0.000 1.284 89 Y CB 0.945 39.530 38.460 0.208 0.000 1.104 89 Y HN 0.314 nan 8.280 nan 0.000 0.481 90 I N 3.183 123.960 120.570 0.344 0.000 2.440 90 I HA 0.113 4.282 4.170 -0.000 0.000 0.294 90 I C 0.607 176.820 176.117 0.161 0.000 0.995 90 I CA -0.782 60.650 61.300 0.220 0.000 1.306 90 I CB 0.691 38.761 38.000 0.116 0.000 1.407 90 I HN 0.572 nan 8.210 nan 0.000 0.501 91 H N 8.654 127.542 119.070 -0.302 0.000 3.107 91 H HA 0.021 4.576 4.556 -0.000 0.000 0.301 91 H C -1.597 173.623 175.328 -0.180 0.000 0.981 91 H CA -1.046 54.580 56.048 -0.704 0.000 1.443 91 H CB 1.184 30.395 29.762 -0.918 0.000 1.479 91 H HN 0.365 nan 8.280 nan 0.000 0.564 92 P HA -0.108 nan 4.420 nan 0.000 0.221 92 P C 0.446 177.840 177.300 0.156 0.000 1.145 92 P CA 1.170 64.308 63.100 0.063 0.000 0.795 92 P CB 0.263 31.982 31.700 0.031 0.000 0.775 93 R N -1.139 119.567 120.500 0.343 0.000 2.694 93 R HA 0.136 4.476 4.340 -0.000 0.000 0.334 93 R C 0.054 176.409 176.300 0.093 0.000 1.143 93 R CA -0.718 55.495 56.100 0.188 0.000 1.073 93 R CB -0.399 29.989 30.300 0.147 0.000 1.366 93 R HN 0.130 nan 8.270 nan 0.000 0.577 94 Y N 1.752 122.066 120.300 0.024 0.000 2.569 94 Y HA 0.041 4.591 4.550 -0.000 0.000 0.332 94 Y C 0.031 175.911 175.900 -0.032 0.000 1.120 94 Y CA -0.957 57.129 58.100 -0.023 0.000 1.416 94 Y CB 0.215 38.720 38.460 0.075 0.000 1.210 94 Y HN -0.068 nan 8.280 nan 0.000 0.528 95 N N 8.425 126.942 118.700 -0.306 0.000 3.229 95 N HA 0.011 4.751 4.740 -0.000 0.000 0.275 95 N C -0.103 175.022 175.510 -0.641 0.000 1.225 95 N CA -0.631 52.122 53.050 -0.495 0.000 1.119 95 N CB -0.366 37.935 38.487 -0.310 0.000 1.392 95 N HN 0.817 nan 8.380 nan 0.000 0.520 96 W N 2.848 123.613 121.300 -0.892 0.000 2.785 96 W HA 0.103 4.763 4.660 -0.001 0.000 0.396 96 W C 0.847 177.153 176.519 -0.356 0.000 0.946 96 W CA -0.488 56.445 57.345 -0.687 0.000 2.096 96 W CB -0.832 28.197 29.460 -0.719 0.000 0.812 96 W HN 0.517 nan 8.180 nan 0.000 0.674 97 E N 3.090 123.072 120.200 -0.364 0.000 2.535 97 E HA -0.403 3.947 4.350 -0.000 0.000 0.249 97 E C 0.969 177.379 176.600 -0.317 0.000 1.106 97 E CA 3.247 59.470 56.400 -0.295 0.000 1.212 97 E CB -0.353 29.179 29.700 -0.281 0.000 1.058 97 E HN 0.522 nan 8.360 nan 0.000 0.469 98 N N -1.726 116.765 118.700 -0.348 0.000 2.162 98 N HA 0.073 4.813 4.740 -0.000 0.000 0.232 98 N C 0.123 175.342 175.510 -0.484 0.000 1.361 98 N CA 0.496 53.261 53.050 -0.475 0.000 0.786 98 N CB -0.241 38.025 38.487 -0.370 0.000 1.290 98 N HN 0.318 nan 8.380 nan 0.000 0.505 99 L N -0.328 120.715 121.223 -0.299 0.000 4.040 99 L HA -0.240 4.100 4.340 -0.000 0.000 0.410 99 L C -0.498 176.407 176.870 0.059 0.000 1.187 99 L CA 0.848 55.649 54.840 -0.064 0.000 0.956 99 L CB -1.584 40.425 42.059 -0.084 0.000 2.022 99 L HN 0.284 nan 8.230 nan 0.000 0.897 100 D N 1.499 121.876 120.400 -0.039 0.000 2.488 100 D HA 0.116 4.756 4.640 -0.000 0.000 0.238 100 D C 1.020 177.330 176.300 0.018 0.000 1.138 100 D CA 0.559 54.555 54.000 -0.007 0.000 0.873 100 D CB 0.419 41.174 40.800 -0.075 0.000 1.183 100 D HN 0.213 nan 8.370 nan 0.000 0.458 101 R N 1.465 121.953 120.500 -0.019 0.000 3.531 101 R HA -0.212 4.128 4.340 -0.000 0.000 0.280 101 R C -0.679 175.621 176.300 -0.001 0.000 1.130 101 R CA 0.552 56.563 56.100 -0.148 0.000 0.757 101 R CB -1.834 28.179 30.300 -0.479 0.000 1.218 101 R HN 0.471 nan 8.270 nan 0.000 0.454 102 D N 1.465 121.945 120.400 0.133 0.000 2.441 102 D HA 0.332 4.972 4.640 -0.000 0.000 0.243 102 D C -0.053 176.253 176.300 0.010 0.000 1.257 102 D CA 0.392 54.470 54.000 0.129 0.000 1.027 102 D CB 0.096 41.075 40.800 0.298 0.000 1.084 102 D HN 0.393 nan 8.370 nan 0.000 0.514 103 I N 1.231 121.739 120.570 -0.103 0.000 2.828 103 I HA 0.628 4.797 4.170 -0.000 0.000 0.295 103 I C -1.991 174.143 176.117 0.028 0.000 1.459 103 I CA -0.516 60.791 61.300 0.011 0.000 1.015 103 I CB 1.661 39.718 38.000 0.094 0.000 1.345 103 I HN 0.332 nan 8.210 nan 0.000 0.449 104 A N 6.708 129.653 122.820 0.208 0.000 2.606 104 A HA 0.840 5.159 4.320 -0.000 0.000 0.293 104 A C -2.205 175.641 177.584 0.438 0.000 1.082 104 A CA -0.543 51.702 52.037 0.347 0.000 0.685 104 A CB 1.828 20.915 19.000 0.144 0.000 1.284 104 A HN 0.635 nan 8.150 nan 0.000 0.408 105 L N 0.770 122.307 121.223 0.525 0.000 2.341 105 L HA 0.745 5.085 4.340 -0.000 0.000 0.267 105 L C -0.593 176.571 176.870 0.490 0.000 1.009 105 L CA -0.463 54.663 54.840 0.477 0.000 0.819 105 L CB 2.133 44.423 42.059 0.385 0.000 1.323 105 L HN 0.769 nan 8.230 nan 0.000 0.425 106 M N 3.043 122.905 119.600 0.437 0.000 2.213 106 M HA 0.365 4.845 4.480 -0.000 0.000 0.286 106 M C -0.936 175.400 176.300 0.060 0.000 1.008 106 M CA -0.499 54.936 55.300 0.226 0.000 0.937 106 M CB 2.351 35.030 32.600 0.131 0.000 1.600 106 M HN 0.355 nan 8.290 nan 0.000 0.450 107 K N 4.308 124.585 120.400 -0.205 0.000 2.227 107 K HA 0.587 4.907 4.320 -0.000 0.000 0.280 107 K C -1.151 175.221 176.600 -0.380 0.000 1.041 107 K CA -0.441 55.396 56.287 -0.749 0.000 0.905 107 K CB 0.944 32.896 32.500 -0.914 0.000 1.068 107 K HN 0.743 nan 8.250 nan 0.000 0.470 108 L N 4.455 125.468 121.223 -0.349 0.000 2.371 108 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 108 L C 1.635 178.404 176.870 -0.167 0.000 1.124 108 L CA -0.592 54.142 54.840 -0.177 0.000 0.816 108 L CB 0.798 42.793 42.059 -0.107 0.000 1.129 108 L HN 0.669 nan 8.230 nan 0.000 0.448 109 K N 1.701 122.038 120.400 -0.104 0.000 2.147 109 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 109 K C 0.245 176.803 176.600 -0.070 0.000 1.049 109 K CA 1.482 57.720 56.287 -0.081 0.000 0.936 109 K CB 0.177 32.645 32.500 -0.054 0.000 0.722 109 K HN 0.516 nan 8.250 nan 0.000 0.446 110 K N 0.365 120.727 120.400 -0.063 0.000 2.435 110 K HA 0.338 4.658 4.320 -0.000 0.000 0.251 110 K C -2.630 173.936 176.600 -0.056 0.000 0.954 110 K CA -2.022 54.235 56.287 -0.051 0.000 0.820 110 K CB 2.356 34.837 32.500 -0.033 0.000 1.292 110 K HN -0.087 nan 8.250 nan 0.000 0.436 111 P HA 0.055 nan 4.420 nan 0.000 0.279 111 P C -0.307 176.963 177.300 -0.049 0.000 1.239 111 P CA -0.479 62.586 63.100 -0.059 0.000 0.789 111 P CB 0.980 32.636 31.700 -0.074 0.000 0.933 112 V N 0.189 120.092 119.914 -0.018 0.000 2.644 112 V HA 0.742 4.861 4.120 -0.000 0.000 0.295 112 V C 0.191 176.258 176.094 -0.044 0.000 1.053 112 V CA -1.065 61.244 62.300 0.015 0.000 0.987 112 V CB 0.667 32.549 31.823 0.099 0.000 1.006 112 V HN 0.691 nan 8.190 nan 0.000 0.472 113 A N 3.811 126.623 122.820 -0.013 0.000 2.354 113 A HA 0.729 5.049 4.320 -0.000 0.000 0.269 113 A C -0.305 177.371 177.584 0.152 0.000 1.109 113 A CA -0.389 51.617 52.037 -0.052 0.000 0.800 113 A CB -0.035 18.962 19.000 -0.006 0.000 1.045 113 A HN 0.699 nan 8.150 nan 0.000 0.489 114 F N 1.114 121.103 119.950 0.065 0.000 2.378 114 F HA 0.587 5.113 4.527 -0.000 0.000 0.319 114 F C 1.276 177.136 175.800 0.101 0.000 1.155 114 F CA -0.200 57.856 58.000 0.093 0.000 1.157 114 F CB 1.097 40.157 39.000 0.101 0.000 1.252 114 F HN 0.809 nan 8.300 nan 0.000 0.550 115 S N -0.825 115.068 115.700 0.321 0.000 2.755 115 S HA 0.299 4.769 4.470 -0.000 0.000 0.286 115 S C -0.149 174.492 174.600 0.068 0.000 1.207 115 S CA -0.751 57.563 58.200 0.189 0.000 0.892 115 S CB 1.088 64.417 63.200 0.215 0.000 1.240 115 S HN 0.334 nan 8.310 nan 0.000 0.525 116 D N 0.001 120.340 120.400 -0.102 0.000 2.310 116 D HA 0.080 4.720 4.640 -0.000 0.000 0.212 116 D C 0.676 176.604 176.300 -0.620 0.000 0.965 116 D CA 1.344 55.085 54.000 -0.431 0.000 0.879 116 D CB -0.283 40.087 40.800 -0.717 0.000 0.921 116 D HN 0.586 nan 8.370 nan 0.000 0.510 117 Y N -0.556 119.740 120.300 -0.007 0.000 2.444 117 Y HA 0.357 4.907 4.550 -0.000 0.000 0.249 117 Y C 0.727 176.623 175.900 -0.005 0.000 1.134 117 Y CA -0.165 57.921 58.100 -0.024 0.000 1.261 117 Y CB 0.911 39.361 38.460 -0.016 0.000 1.143 117 Y HN -0.205 nan 8.280 nan 0.000 0.523 118 I N 0.385 121.041 120.570 0.143 0.000 2.476 118 I HA 0.308 4.478 4.170 -0.000 0.000 0.281 118 I C -1.270 174.883 176.117 0.061 0.000 1.040 118 I CA -0.484 60.897 61.300 0.135 0.000 1.094 118 I CB 1.370 39.500 38.000 0.217 0.000 1.219 118 I HN 0.023 nan 8.210 nan 0.000 0.450 119 H N 7.193 126.167 119.070 -0.161 0.000 3.029 119 H HA 0.472 5.028 4.556 -0.000 0.000 0.358 119 H C -2.881 172.365 175.328 -0.136 0.000 1.129 119 H CA -1.300 54.529 56.048 -0.365 0.000 1.230 119 H CB 3.155 32.817 29.762 -0.168 0.000 1.827 119 H HN 0.194 nan 8.280 nan 0.000 0.530 120 P HA 0.090 nan 4.420 nan 0.000 0.274 120 P C -0.542 176.792 177.300 0.057 0.000 1.231 120 P CA -0.255 62.755 63.100 -0.149 0.000 0.790 120 P CB 1.825 33.383 31.700 -0.238 0.000 0.951 121 V N 2.738 122.611 119.914 -0.068 0.000 2.997 121 V HA 0.292 4.412 4.120 -0.000 0.000 0.311 121 V C -0.145 175.747 176.094 -0.336 0.000 1.066 121 V CA -0.411 61.547 62.300 -0.570 0.000 1.039 121 V CB 1.349 32.522 31.823 -1.084 0.000 1.081 121 V HN 0.692 nan 8.190 nan 0.000 0.467 122 c N 4.331 122.676 118.600 -0.425 0.000 2.364 122 c HA 0.558 5.128 4.570 -0.000 0.000 0.356 122 c C 0.067 174.083 174.090 -0.122 0.000 1.201 122 c CA -0.863 55.272 56.329 -0.323 0.000 2.227 122 c CB 0.357 42.440 42.510 -0.712 0.000 2.387 122 c HN 0.727 nan 8.230 nan 0.000 0.546 123 L N 4.208 125.468 121.223 0.060 0.000 2.322 123 L HA 0.475 4.815 4.340 -0.000 0.000 0.279 123 L C -1.880 175.211 176.870 0.369 0.000 1.036 123 L CA -1.339 53.616 54.840 0.192 0.000 0.807 123 L CB 1.431 43.576 42.059 0.144 0.000 1.226 123 L HN 0.452 nan 8.230 nan 0.000 0.433 124 P HA 0.175 nan 4.420 nan 0.000 0.276 124 P C -1.622 175.815 177.300 0.229 0.000 1.252 124 P CA -0.431 62.813 63.100 0.240 0.000 0.802 124 P CB 1.173 32.927 31.700 0.089 0.000 1.035 125 D N -0.802 119.624 120.400 0.042 0.000 2.494 125 D HA 0.245 4.885 4.640 -0.000 0.000 0.259 125 D C 1.380 177.418 176.300 -0.438 0.000 1.109 125 D CA -0.928 53.098 54.000 0.043 0.000 1.040 125 D CB 0.637 41.451 40.800 0.023 0.000 1.175 125 D HN 0.243 nan 8.370 nan 0.000 0.584 126 R N -0.568 119.541 120.500 -0.652 0.000 2.134 126 R HA -0.280 4.060 4.340 -0.000 0.000 0.248 126 R C 1.635 177.533 176.300 -0.670 0.000 1.143 126 R CA 2.195 57.591 56.100 -1.174 0.000 0.957 126 R CB -0.156 29.899 30.300 -0.407 0.000 0.867 126 R HN 0.570 nan 8.270 nan 0.000 0.441 127 E N 0.013 119.991 120.200 -0.370 0.000 2.112 127 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 127 E C -0.211 176.224 176.600 -0.274 0.000 0.979 127 E CA 0.991 57.232 56.400 -0.266 0.000 0.814 127 E CB -0.038 29.558 29.700 -0.172 0.000 0.762 127 E HN 0.189 nan 8.360 nan 0.000 0.460 128 T N 2.030 116.397 114.554 -0.313 0.000 2.792 128 T HA 0.125 4.474 4.350 -0.000 0.000 0.286 128 T C 0.376 174.895 174.700 -0.301 0.000 0.970 128 T CA 0.634 62.521 62.100 -0.355 0.000 1.187 128 T CB 0.373 68.910 68.868 -0.552 0.000 0.915 128 T HN 0.245 nan 8.240 nan 0.000 0.529 129 L N 2.363 123.544 121.223 -0.070 0.000 2.143 129 L HA -0.134 4.205 4.340 -0.000 0.000 0.481 129 L C 0.666 177.512 176.870 -0.040 0.000 0.721 129 L CA 1.009 55.860 54.840 0.019 0.000 3.051 129 L CB -1.102 40.917 42.059 -0.066 0.000 0.790 129 L HN 0.643 nan 8.230 nan 0.000 0.723 130 L N 1.953 123.050 121.223 -0.210 0.000 2.423 130 L HA 0.241 4.581 4.340 -0.000 0.000 0.249 130 L C 0.356 176.993 176.870 -0.389 0.000 1.276 130 L CA 0.320 54.951 54.840 -0.348 0.000 1.199 130 L CB -0.145 41.642 42.059 -0.453 0.000 1.407 130 L HN 0.260 nan 8.230 nan 0.000 0.410 131 Q N 1.275 120.756 119.800 -0.532 0.000 2.365 131 Q HA 0.592 4.932 4.340 -0.000 0.000 0.269 131 Q C -0.115 175.566 176.000 -0.532 0.000 1.061 131 Q CA -0.876 54.520 55.803 -0.678 0.000 0.816 131 Q CB 2.846 30.860 28.738 -1.205 0.000 1.325 131 Q HN 0.548 nan 8.270 nan 0.000 0.446 132 A N 0.809 123.418 122.820 -0.352 0.000 2.587 132 A HA 0.328 4.648 4.320 -0.000 0.000 0.235 132 A C 1.251 178.750 177.584 -0.142 0.000 1.044 132 A CA 1.309 53.217 52.037 -0.216 0.000 0.754 132 A CB -0.664 18.238 19.000 -0.164 0.000 0.968 132 A HN 1.068 nan 8.150 nan 0.000 0.509 133 G N 0.679 109.451 108.800 -0.047 0.000 2.363 133 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.238 133 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.238 133 G C 0.225 175.236 174.900 0.185 0.000 1.062 133 G CA 0.449 45.587 45.100 0.064 0.000 0.629 133 G HN 0.882 nan 8.290 nan 0.000 0.514 134 Y N 2.239 122.496 120.300 -0.071 0.000 2.597 134 Y HA 0.481 5.031 4.550 -0.000 0.000 0.336 134 Y C 1.263 177.138 175.900 -0.043 0.000 1.216 134 Y CA -0.384 57.679 58.100 -0.062 0.000 1.463 134 Y CB 0.473 38.882 38.460 -0.084 0.000 1.303 134 Y HN 0.204 nan 8.280 nan 0.000 0.576 135 K N 1.758 122.211 120.400 0.088 0.000 2.138 135 K HA 0.696 5.016 4.320 -0.000 0.000 0.263 135 K C 0.271 176.869 176.600 -0.004 0.000 0.965 135 K CA -0.660 55.649 56.287 0.037 0.000 0.868 135 K CB 1.791 34.291 32.500 0.001 0.000 1.083 135 K HN 0.838 nan 8.250 nan 0.000 0.443 136 G N 0.974 109.691 108.800 -0.139 0.000 2.788 136 G HA2 0.537 4.497 3.960 -0.000 0.000 0.293 136 G HA3 0.537 4.497 3.960 -0.000 0.000 0.293 136 G C -1.392 173.107 174.900 -0.668 0.000 1.305 136 G CA -0.646 44.125 45.100 -0.547 0.000 1.005 136 G HN 0.515 nan 8.290 nan 0.000 0.496 137 R N -0.726 119.384 120.500 -0.650 0.000 2.599 137 R HA 0.649 4.989 4.340 -0.000 0.000 0.295 137 R C -1.630 174.443 176.300 -0.379 0.000 0.963 137 R CA -0.453 55.422 56.100 -0.374 0.000 0.883 137 R CB 2.159 32.370 30.300 -0.147 0.000 1.171 137 R HN 0.329 nan 8.270 nan 0.000 0.450 138 V N 2.946 122.743 119.914 -0.194 0.000 2.604 138 V HA 0.517 4.637 4.120 -0.000 0.000 0.305 138 V C -0.285 175.795 176.094 -0.023 0.000 1.043 138 V CA -0.671 61.620 62.300 -0.016 0.000 0.888 138 V CB 1.890 33.804 31.823 0.151 0.000 0.995 138 V HN 1.011 nan 8.190 nan 0.000 0.429 139 T N 0.436 114.982 114.554 -0.013 0.000 2.906 139 T HA 0.974 5.324 4.350 -0.000 0.000 0.295 139 T C -0.162 174.475 174.700 -0.105 0.000 1.061 139 T CA -0.370 61.665 62.100 -0.107 0.000 1.000 139 T CB 2.177 70.939 68.868 -0.175 0.000 1.103 139 T HN 1.489 nan 8.240 nan 0.000 0.486 140 G N -0.354 108.303 108.800 -0.237 0.000 2.325 140 G HA2 0.380 4.339 3.960 -0.000 0.000 0.297 140 G HA3 0.380 4.339 3.960 -0.000 0.000 0.297 140 G C -1.187 173.574 174.900 -0.233 0.000 1.448 140 G CA -0.853 44.141 45.100 -0.175 0.000 0.838 140 G HN 0.671 nan 8.290 nan 0.000 0.579 141 W N 1.130 122.454 121.300 0.041 0.000 3.123 141 W HA 0.356 5.016 4.660 -0.000 0.000 0.383 141 W C 1.180 177.725 176.519 0.042 0.000 1.102 141 W CA -0.019 57.345 57.345 0.031 0.000 1.865 141 W CB 0.796 30.276 29.460 0.033 0.000 1.111 141 W HN 0.832 nan 8.180 nan 0.000 0.621 142 G N 1.487 110.418 108.800 0.219 0.000 2.583 142 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.275 142 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.275 142 G C 0.236 175.209 174.900 0.122 0.000 1.342 142 G CA -0.437 44.759 45.100 0.160 0.000 1.030 142 G HN -0.083 nan 8.290 nan 0.000 0.520 143 N N -0.669 118.090 118.700 0.098 0.000 2.395 143 N HA 0.030 4.770 4.740 -0.000 0.000 0.246 143 N C 1.299 176.852 175.510 0.072 0.000 1.246 143 N CA -0.117 52.981 53.050 0.080 0.000 0.879 143 N CB 1.059 39.587 38.487 0.068 0.000 1.098 143 N HN 0.319 nan 8.380 nan 0.000 0.444 144 L N 0.181 121.444 121.223 0.066 0.000 2.492 144 L HA 0.159 4.499 4.340 -0.000 0.000 0.223 144 L C 0.948 177.851 176.870 0.056 0.000 1.132 144 L CA 0.636 55.510 54.840 0.057 0.000 0.850 144 L CB -0.083 42.007 42.059 0.053 0.000 0.966 144 L HN 0.510 nan 8.230 nan 0.000 0.454 145 K N -0.045 120.390 120.400 0.060 0.000 2.625 145 K HA 0.152 4.471 4.320 -0.000 0.000 0.284 145 K C -1.226 175.412 176.600 0.063 0.000 0.984 145 K CA -0.676 55.647 56.287 0.060 0.000 0.865 145 K CB 1.835 34.372 32.500 0.062 0.000 1.468 145 K HN -0.148 nan 8.250 nan 0.000 0.407 146 E N 1.329 121.567 120.200 0.064 0.000 2.383 146 E HA 0.142 4.492 4.350 -0.000 0.000 0.264 146 E C -0.770 175.880 176.600 0.082 0.000 1.050 146 E CA -0.137 56.302 56.400 0.065 0.000 0.896 146 E CB 0.848 30.587 29.700 0.064 0.000 0.982 146 E HN 0.565 nan 8.360 nan 0.000 0.424 147 T N 1.008 115.607 114.554 0.076 0.000 2.950 147 T HA 0.203 4.553 4.350 -0.000 0.000 0.288 147 T C 1.025 175.804 174.700 0.133 0.000 1.035 147 T CA -0.858 61.307 62.100 0.109 0.000 1.028 147 T CB 0.672 69.568 68.868 0.046 0.000 1.109 147 T HN 0.797 nan 8.240 nan 0.000 0.514 148 W N 0.372 121.682 121.300 0.017 0.000 2.721 148 W HA 0.196 4.855 4.660 -0.000 0.000 0.245 148 W C -0.466 176.062 176.519 0.014 0.000 1.276 148 W CA -0.452 56.902 57.345 0.015 0.000 1.342 148 W CB -0.824 28.644 29.460 0.013 0.000 1.135 148 W HN 0.454 nan 8.180 nan 0.000 0.654 149 K N 1.339 121.747 120.400 0.013 0.000 2.234 149 K HA 0.435 4.754 4.320 -0.000 0.000 0.277 149 K C 0.442 177.067 176.600 0.042 0.000 1.038 149 K CA -0.254 56.052 56.287 0.030 0.000 0.888 149 K CB 1.412 33.931 32.500 0.032 0.000 1.091 149 K HN -0.035 nan 8.250 nan 0.000 0.467 150 G N 3.649 112.479 108.800 0.051 0.000 2.571 150 G HA2 0.123 4.082 3.960 -0.000 0.000 0.327 150 G HA3 0.123 4.082 3.960 -0.000 0.000 0.327 150 G C -0.467 174.471 174.900 0.064 0.000 1.008 150 G CA -0.353 44.781 45.100 0.056 0.000 1.136 150 G HN 0.528 nan 8.290 nan 0.000 0.444 151 Q N 2.008 121.848 119.800 0.067 0.000 2.266 151 Q HA 0.432 4.772 4.340 -0.000 0.000 0.261 151 Q C -2.155 173.901 176.000 0.092 0.000 0.985 151 Q CA -1.681 54.175 55.803 0.088 0.000 0.873 151 Q CB 2.668 31.463 28.738 0.095 0.000 1.306 151 Q HN 0.415 nan 8.270 nan 0.000 0.447 152 P HA 0.090 nan 4.420 nan 0.000 0.278 152 P C -0.208 177.183 177.300 0.152 0.000 1.258 152 P CA -0.362 62.806 63.100 0.115 0.000 0.811 152 P CB 1.319 33.080 31.700 0.102 0.000 1.063 153 S N -0.806 114.961 115.700 0.113 0.000 2.492 153 S HA 0.147 4.616 4.470 -0.000 0.000 0.218 153 S C 0.772 175.459 174.600 0.145 0.000 1.016 153 S CA -0.007 58.254 58.200 0.101 0.000 0.916 153 S CB -0.107 63.123 63.200 0.051 0.000 0.791 153 S HN 0.253 nan 8.310 nan 0.000 0.513 154 V N 2.500 122.474 119.914 0.101 0.000 2.715 154 V HA 0.469 4.589 4.120 -0.000 0.000 0.310 154 V C -0.274 175.744 176.094 -0.125 0.000 1.054 154 V CA -1.178 61.102 62.300 -0.034 0.000 0.928 154 V CB 1.759 33.472 31.823 -0.183 0.000 1.007 154 V HN 0.484 nan 8.190 nan 0.000 0.437 155 L N 4.867 125.860 121.223 -0.382 0.000 2.615 155 L HA 0.059 4.399 4.340 -0.000 0.000 0.284 155 L C 0.197 176.783 176.870 -0.474 0.000 1.237 155 L CA 1.043 55.331 54.840 -0.919 0.000 0.905 155 L CB 0.100 41.635 42.059 -0.873 0.000 1.149 155 L HN 0.627 nan 8.230 nan 0.000 0.499 156 Q N 4.008 123.553 119.800 -0.425 0.000 2.226 156 Q HA 0.637 4.977 4.340 -0.000 0.000 0.256 156 Q C -1.007 174.877 176.000 -0.194 0.000 0.962 156 Q CA -0.646 55.029 55.803 -0.214 0.000 0.887 156 Q CB 2.205 30.872 28.738 -0.119 0.000 1.282 156 Q HN 0.541 nan 8.270 nan 0.000 0.449 157 V N 0.836 120.675 119.914 -0.126 0.000 2.876 157 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 157 V C -0.757 175.304 176.094 -0.055 0.000 1.085 157 V CA -0.832 61.403 62.300 -0.110 0.000 0.945 157 V CB 2.380 34.127 31.823 -0.127 0.000 1.017 157 V HN 0.521 nan 8.190 nan 0.000 0.428 158 V N 3.440 123.330 119.914 -0.040 0.000 2.891 158 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 158 V C -1.499 174.586 176.094 -0.014 0.000 1.171 158 V CA -0.488 61.815 62.300 0.005 0.000 0.943 158 V CB 2.567 34.418 31.823 0.047 0.000 1.037 158 V HN 0.955 nan 8.190 nan 0.000 0.427 159 N N 5.931 124.641 118.700 0.018 0.000 2.399 159 N HA 0.779 5.518 4.740 -0.000 0.000 0.295 159 N C -1.225 174.300 175.510 0.024 0.000 1.048 159 N CA -0.264 52.775 53.050 -0.018 0.000 0.886 159 N CB 2.209 40.704 38.487 0.012 0.000 1.185 159 N HN 0.606 nan 8.380 nan 0.000 0.487 160 L N 1.529 122.712 121.223 -0.068 0.000 2.424 160 L HA 0.584 4.923 4.340 -0.000 0.000 0.258 160 L C -2.547 174.256 176.870 -0.112 0.000 0.995 160 L CA -1.857 52.905 54.840 -0.130 0.000 0.821 160 L CB 3.272 45.325 42.059 -0.010 0.000 1.383 160 L HN 0.276 nan 8.230 nan 0.000 0.410 161 P HA 0.341 nan 4.420 nan 0.000 0.288 161 P C -0.727 176.537 177.300 -0.059 0.000 1.267 161 P CA -0.400 62.625 63.100 -0.124 0.000 0.815 161 P CB 1.503 33.079 31.700 -0.207 0.000 0.989 162 I N 2.447 122.996 120.570 -0.035 0.000 2.634 162 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 162 I C 1.073 177.093 176.117 -0.162 0.000 1.124 162 I CA -0.150 61.066 61.300 -0.139 0.000 1.417 162 I CB 0.940 38.786 38.000 -0.256 0.000 1.396 162 I HN 0.178 nan 8.210 nan 0.000 0.571 163 V N 5.071 124.859 119.914 -0.209 0.000 2.769 163 V HA 0.485 4.604 4.120 -0.000 0.000 0.312 163 V C -0.102 175.852 176.094 -0.233 0.000 1.058 163 V CA -0.811 61.336 62.300 -0.256 0.000 0.952 163 V CB 1.798 33.350 31.823 -0.451 0.000 1.019 163 V HN 0.759 nan 8.190 nan 0.000 0.445 164 E N 4.140 124.224 120.200 -0.194 0.000 2.414 164 E HA 0.088 4.437 4.350 -0.000 0.000 0.263 164 E C 0.778 177.303 176.600 -0.126 0.000 1.000 164 E CA -0.198 56.116 56.400 -0.143 0.000 0.914 164 E CB 0.501 30.137 29.700 -0.107 0.000 0.948 164 E HN 0.749 nan 8.360 nan 0.000 0.444 165 R N 2.092 122.548 120.500 -0.074 0.000 2.119 165 R HA -0.151 4.188 4.340 -0.000 0.000 0.246 165 R C -0.652 175.645 176.300 -0.005 0.000 1.146 165 R CA 1.819 57.907 56.100 -0.020 0.000 0.962 165 R CB -1.381 28.930 30.300 0.018 0.000 0.863 165 R HN 0.448 nan 8.270 nan 0.000 0.442 166 P HA -0.101 nan 4.420 nan 0.000 0.218 166 P C 1.351 178.650 177.300 -0.001 0.000 1.148 166 P CA 1.010 64.111 63.100 0.002 0.000 0.822 166 P CB 0.085 31.782 31.700 -0.005 0.000 0.784 167 V N -1.109 118.772 119.914 -0.055 0.000 2.488 167 V HA -0.215 3.904 4.120 -0.000 0.000 0.246 167 V C 2.470 178.516 176.094 -0.081 0.000 1.046 167 V CA 1.673 63.924 62.300 -0.083 0.000 1.053 167 V CB -1.366 30.340 31.823 -0.196 0.000 0.679 167 V HN 0.200 nan 8.190 nan 0.000 0.458 168 c N -0.024 118.504 118.600 -0.120 0.000 2.413 168 c HA -0.191 4.379 4.570 -0.000 0.000 0.276 168 c C 2.793 177.044 174.090 0.269 0.000 1.236 168 c CA 1.570 57.900 56.329 0.001 0.000 1.735 168 c CB -0.887 41.607 42.510 -0.028 0.000 2.031 168 c HN 0.593 nan 8.230 nan 0.000 0.474 169 K N 0.638 121.150 120.400 0.185 0.000 2.057 169 K HA -0.178 4.141 4.320 -0.000 0.000 0.207 169 K C 1.271 177.965 176.600 0.158 0.000 1.049 169 K CA 1.892 58.288 56.287 0.182 0.000 0.931 169 K CB -0.226 32.343 32.500 0.116 0.000 0.714 169 K HN 0.365 nan 8.250 nan 0.000 0.440 170 D N -0.165 120.312 120.400 0.127 0.000 2.347 170 D HA -0.071 4.569 4.640 -0.000 0.000 0.215 170 D C 1.748 178.143 176.300 0.159 0.000 0.976 170 D CA 0.948 55.019 54.000 0.117 0.000 0.884 170 D CB 0.177 41.030 40.800 0.087 0.000 0.915 170 D HN 0.313 nan 8.370 nan 0.000 0.526 171 S N -1.546 114.291 115.700 0.227 0.000 2.489 171 S HA 0.003 4.473 4.470 -0.000 0.000 0.228 171 S C 1.035 175.792 174.600 0.263 0.000 0.995 171 S CA 0.242 58.616 58.200 0.290 0.000 0.934 171 S CB 0.262 63.751 63.200 0.483 0.000 0.771 171 S HN 0.097 nan 8.310 nan 0.000 0.522 172 T N -0.129 114.574 114.554 0.248 0.000 2.883 172 T HA 0.496 4.845 4.350 -0.000 0.000 0.301 172 T C -0.005 174.769 174.700 0.123 0.000 1.158 172 T CA -0.881 61.341 62.100 0.203 0.000 1.007 172 T CB 1.662 70.691 68.868 0.269 0.000 1.186 172 T HN 0.144 nan 8.240 nan 0.000 0.499 173 R N 1.668 122.212 120.500 0.074 0.000 2.300 173 R HA 0.343 4.683 4.340 -0.000 0.000 0.199 173 R C 0.500 176.787 176.300 -0.022 0.000 0.920 173 R CA 0.043 56.159 56.100 0.027 0.000 1.046 173 R CB 0.049 30.358 30.300 0.014 0.000 0.984 173 R HN 0.548 nan 8.270 nan 0.000 0.493 174 I N 1.751 122.292 120.570 -0.048 0.000 2.588 174 I HA 0.015 4.184 4.170 -0.000 0.000 0.283 174 I C 0.800 176.847 176.117 -0.117 0.000 1.119 174 I CA -0.152 61.042 61.300 -0.176 0.000 1.419 174 I CB 0.550 38.300 38.000 -0.418 0.000 1.394 174 I HN -0.068 nan 8.210 nan 0.000 0.562 175 R N 6.970 127.386 120.500 -0.139 0.000 2.343 175 R HA 0.166 4.505 4.340 -0.000 0.000 0.326 175 R C -0.162 176.108 176.300 -0.049 0.000 1.055 175 R CA -0.439 55.617 56.100 -0.074 0.000 0.961 175 R CB 0.210 30.459 30.300 -0.086 0.000 0.978 175 R HN 0.488 nan 8.270 nan 0.000 0.443 176 I N 1.682 122.276 120.570 0.039 0.000 2.713 176 I HA 0.415 4.585 4.170 -0.000 0.000 0.300 176 I C 0.031 176.210 176.117 0.103 0.000 1.009 176 I CA -0.162 61.210 61.300 0.119 0.000 1.305 176 I CB 1.313 39.460 38.000 0.245 0.000 1.430 176 I HN 0.617 nan 8.210 nan 0.000 0.546 177 T N 0.581 115.211 114.554 0.126 0.000 2.883 177 T HA 0.392 4.742 4.350 -0.000 0.000 0.284 177 T C 0.386 175.159 174.700 0.121 0.000 1.041 177 T CA -0.510 61.642 62.100 0.087 0.000 1.007 177 T CB 1.486 70.380 68.868 0.043 0.000 1.220 177 T HN 0.548 nan 8.240 nan 0.000 0.552 178 D N 0.448 120.894 120.400 0.077 0.000 2.371 178 D HA 0.026 4.666 4.640 -0.000 0.000 0.221 178 D C 0.907 177.249 176.300 0.070 0.000 0.986 178 D CA 0.444 54.490 54.000 0.077 0.000 0.899 178 D CB -0.146 40.669 40.800 0.024 0.000 0.902 178 D HN 0.423 nan 8.370 nan 0.000 0.530 179 N N -0.065 118.680 118.700 0.076 0.000 2.314 179 N HA 0.096 4.836 4.740 -0.000 0.000 0.200 179 N C 0.232 175.872 175.510 0.217 0.000 1.135 179 N CA 0.233 53.333 53.050 0.082 0.000 0.835 179 N CB 0.481 38.976 38.487 0.014 0.000 0.989 179 N HN 0.296 nan 8.380 nan 0.000 0.478 180 M N -0.142 119.624 119.600 0.277 0.000 2.691 180 M HA 0.535 5.015 4.480 -0.000 0.000 0.293 180 M C -1.202 175.316 176.300 0.364 0.000 1.259 180 M CA -1.103 54.368 55.300 0.286 0.000 0.827 180 M CB 2.478 35.294 32.600 0.360 0.000 1.753 180 M HN -0.073 nan 8.290 nan 0.000 0.465 181 F N -0.354 119.683 119.950 0.145 0.000 2.668 181 F HA 0.834 5.361 4.527 -0.000 0.000 0.309 181 F C -1.171 174.504 175.800 -0.209 0.000 1.117 181 F CA -1.635 56.340 58.000 -0.043 0.000 0.951 181 F CB 0.646 39.542 39.000 -0.172 0.000 1.323 181 F HN 0.903 nan 8.300 nan 0.000 0.451 182 c N 1.764 120.288 118.600 -0.127 0.000 2.562 182 c HA 1.040 5.610 4.570 -0.000 0.000 0.332 182 c C -0.459 173.557 174.090 -0.124 0.000 1.201 182 c CA -0.023 56.021 56.329 -0.474 0.000 1.803 182 c CB 0.808 42.551 42.510 -1.278 0.000 2.328 182 c HN 1.659 nan 8.230 nan 0.000 0.500 183 A N 1.239 124.055 122.820 -0.006 0.000 2.488 183 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 183 A C -1.531 176.160 177.584 0.179 0.000 1.044 183 A CA -0.425 51.650 52.037 0.064 0.000 0.693 183 A CB 0.643 19.703 19.000 0.099 0.000 1.272 183 A HN 0.886 nan 8.150 nan 0.000 0.402 184 Y N 1.121 121.533 120.300 0.186 0.000 2.301 184 Y HA 0.288 4.837 4.550 -0.000 0.000 0.328 184 Y C 1.507 177.527 175.900 0.199 0.000 1.242 184 Y CA 0.189 58.386 58.100 0.161 0.000 1.323 184 Y CB 1.236 39.748 38.460 0.086 0.000 1.266 184 Y HN 0.740 nan 8.280 nan 0.000 0.527 185 K N 1.252 121.873 120.400 0.369 0.000 2.400 185 K HA 0.029 4.349 4.320 -0.000 0.000 0.194 185 K C 0.039 176.747 176.600 0.179 0.000 1.033 185 K CA 0.113 56.582 56.287 0.303 0.000 1.021 185 K CB 0.057 32.709 32.500 0.254 0.000 0.808 185 K HN 0.596 nan 8.250 nan 0.000 0.505 186 K N 1.008 121.181 120.400 -0.379 0.000 2.239 186 K HA -0.259 4.061 4.320 -0.000 0.000 0.548 186 K C -0.108 176.241 176.600 -0.418 0.000 2.173 186 K CA 1.192 57.130 56.287 -0.581 0.000 1.637 186 K CB -0.071 31.676 32.500 -1.256 0.000 1.787 186 K HN 0.217 nan 8.250 nan 0.000 0.739 187 R N -0.828 119.560 120.500 -0.186 0.000 2.987 187 R HA 0.753 5.093 4.340 -0.000 0.000 0.248 187 R C -0.344 176.069 176.300 0.188 0.000 1.264 187 R CA -0.600 55.537 56.100 0.061 0.000 1.026 187 R CB 2.156 32.472 30.300 0.026 0.000 1.286 187 R HN 0.878 nan 8.270 nan 0.000 0.483 188 G N 0.784 109.688 108.800 0.173 0.000 2.379 188 G HA2 0.270 4.230 3.960 -0.000 0.000 0.609 188 G HA3 0.270 4.230 3.960 -0.000 0.000 0.609 188 G C -2.008 172.985 174.900 0.155 0.000 1.484 188 G CA -0.522 44.678 45.100 0.166 0.000 0.921 188 G HN 0.614 nan 8.290 nan 0.000 0.658 189 D N -0.792 119.685 120.400 0.128 0.000 2.807 189 D HA 0.733 5.373 4.640 -0.000 0.000 0.279 189 D C 0.229 176.604 176.300 0.124 0.000 1.247 189 D CA 0.689 54.768 54.000 0.131 0.000 0.749 189 D CB 1.194 42.049 40.800 0.091 0.000 1.264 189 D HN 1.341 nan 8.370 nan 0.000 0.421 190 A N -0.095 122.805 122.820 0.134 0.000 2.246 190 A HA 0.814 5.134 4.320 -0.000 0.000 0.291 190 A C -0.022 177.607 177.584 0.075 0.000 1.103 190 A CA -0.063 52.041 52.037 0.111 0.000 0.844 190 A CB 0.815 19.881 19.000 0.110 0.000 1.136 190 A HN 0.748 nan 8.150 nan 0.000 0.500 191 c N -1.509 117.137 118.600 0.077 0.000 3.276 191 c HA 0.502 5.072 4.570 -0.000 0.000 0.370 191 c C -0.234 173.909 174.090 0.088 0.000 1.624 191 c CA -0.510 55.864 56.329 0.075 0.000 1.179 191 c CB 0.635 43.189 42.510 0.072 0.000 1.909 191 c HN 1.049 nan 8.230 nan 0.000 0.434 192 E N 0.191 120.441 120.200 0.085 0.000 2.568 192 E HA 0.329 4.679 4.350 -0.000 0.000 0.262 192 E C 1.117 177.779 176.600 0.103 0.000 0.961 192 E CA 1.640 58.095 56.400 0.093 0.000 0.945 192 E CB 0.118 29.860 29.700 0.070 0.000 0.924 192 E HN 1.503 nan 8.360 nan 0.000 0.467 193 G N 4.460 113.331 108.800 0.119 0.000 2.241 193 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 193 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 193 G C 0.679 175.668 174.900 0.147 0.000 0.998 193 G CA 0.368 45.543 45.100 0.125 0.000 0.621 193 G HN 0.684 nan 8.290 nan 0.000 0.519 194 D N 1.020 121.503 120.400 0.139 0.000 2.249 194 D HA 0.149 4.788 4.640 -0.000 0.000 0.205 194 D C 1.530 177.913 176.300 0.138 0.000 0.962 194 D CA 0.873 54.956 54.000 0.140 0.000 0.860 194 D CB -0.146 40.725 40.800 0.119 0.000 0.955 194 D HN 0.389 nan 8.370 nan 0.000 0.505 195 S N -0.453 115.331 115.700 0.140 0.000 2.643 195 S HA 0.197 4.666 4.470 -0.000 0.000 0.310 195 S C 1.574 176.216 174.600 0.070 0.000 1.253 195 S CA 0.989 59.265 58.200 0.126 0.000 1.047 195 S CB 0.586 63.880 63.200 0.155 0.000 0.767 195 S HN 0.514 nan 8.310 nan 0.000 0.498 196 G N 2.151 110.995 108.800 0.073 0.000 2.241 196 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 196 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 196 G C 0.408 175.399 174.900 0.151 0.000 0.998 196 G CA -0.004 45.148 45.100 0.086 0.000 0.621 196 G HN 1.178 nan 8.290 nan 0.000 0.519 197 G N 1.177 110.079 108.800 0.169 0.000 2.569 197 G HA2 0.574 4.534 3.960 -0.000 0.000 0.249 197 G HA3 0.574 4.534 3.960 -0.000 0.000 0.249 197 G C -1.885 173.157 174.900 0.235 0.000 1.216 197 G CA -0.151 45.066 45.100 0.195 0.000 0.845 197 G HN 0.379 nan 8.290 nan 0.000 0.568 198 P HA 0.293 nan 4.420 nan 0.000 0.286 198 P C -1.401 176.076 177.300 0.296 0.000 1.261 198 P CA -0.563 62.695 63.100 0.262 0.000 0.821 198 P CB 1.576 33.407 31.700 0.219 0.000 1.013 199 F N 4.512 124.563 119.950 0.168 0.000 2.347 199 F HA 0.358 4.885 4.527 -0.000 0.000 0.366 199 F C -0.476 175.396 175.800 0.120 0.000 1.107 199 F CA -0.719 57.340 58.000 0.097 0.000 1.058 199 F CB 0.630 39.614 39.000 -0.028 0.000 1.236 199 F HN 0.140 nan 8.300 nan 0.000 0.456 200 V N 4.370 124.310 119.914 0.044 0.000 2.850 200 V HA 0.699 4.819 4.120 -0.000 0.000 0.315 200 V C -0.591 175.628 176.094 0.207 0.000 1.064 200 V CA -0.857 61.553 62.300 0.183 0.000 0.979 200 V CB 1.995 33.940 31.823 0.203 0.000 1.039 200 V HN 0.816 nan 8.190 nan 0.000 0.452 201 M N 2.689 122.477 119.600 0.314 0.000 2.386 201 M HA 0.494 4.973 4.480 -0.000 0.000 0.293 201 M C -0.874 175.434 176.300 0.015 0.000 1.120 201 M CA -0.541 54.863 55.300 0.174 0.000 0.909 201 M CB 2.631 35.307 32.600 0.127 0.000 1.661 201 M HN 0.833 nan 8.290 nan 0.000 0.452 202 K N 1.297 121.446 120.400 -0.419 0.000 2.227 202 K HA 0.365 4.685 4.320 -0.000 0.000 0.280 202 K C 0.178 176.564 176.600 -0.356 0.000 1.041 202 K CA -0.128 55.669 56.287 -0.816 0.000 0.905 202 K CB 1.470 33.128 32.500 -1.403 0.000 1.068 202 K HN 0.708 nan 8.250 nan 0.000 0.470 203 S N 3.584 119.176 115.700 -0.181 0.000 2.343 203 S HA -0.098 4.372 4.470 -0.000 0.000 0.155 203 S C 0.605 175.123 174.600 -0.136 0.000 1.261 203 S CA 1.030 59.169 58.200 -0.102 0.000 2.081 203 S CB -0.289 62.925 63.200 0.023 0.000 0.460 203 S HN 0.998 nan 8.310 nan 0.000 0.370 204 N N 1.674 120.370 118.700 -0.007 0.000 2.231 204 N HA -0.318 4.422 4.740 -0.000 0.000 0.232 204 N C 0.164 175.669 175.510 -0.008 0.000 1.357 204 N CA 1.832 54.889 53.050 0.012 0.000 0.795 204 N CB -2.258 36.263 38.487 0.057 0.000 1.266 204 N HN 0.767 nan 8.380 nan 0.000 0.616 205 N N -2.268 116.400 118.700 -0.054 0.000 2.800 205 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 205 N C -1.105 174.322 175.510 -0.139 0.000 1.078 205 N CA 1.382 54.368 53.050 -0.106 0.000 0.804 205 N CB -0.728 37.727 38.487 -0.053 0.000 1.135 205 N HN 0.720 nan 8.380 nan 0.000 0.565 206 R N -0.802 119.635 120.500 -0.105 0.000 2.540 206 R HA 0.399 4.738 4.340 -0.000 0.000 0.287 206 R C -0.539 175.601 176.300 -0.267 0.000 0.980 206 R CA -0.566 55.447 56.100 -0.143 0.000 0.966 206 R CB 0.623 30.821 30.300 -0.169 0.000 1.106 206 R HN 0.123 nan 8.270 nan 0.000 0.480 207 W N 1.795 122.979 121.300 -0.194 0.000 2.316 207 W HA 0.250 4.910 4.660 -0.000 0.000 0.311 207 W C -0.472 175.744 176.519 -0.506 0.000 1.217 207 W CA 0.057 57.259 57.345 -0.238 0.000 1.199 207 W CB 0.511 29.820 29.460 -0.252 0.000 1.202 207 W HN 0.394 nan 8.180 nan 0.000 0.528 208 Y N 1.414 121.725 120.300 0.018 0.000 2.364 208 Y HA 0.202 4.751 4.550 -0.000 0.000 0.340 208 Y C 0.182 176.086 175.900 0.007 0.000 0.975 208 Y CA -1.320 56.764 58.100 -0.027 0.000 1.089 208 Y CB 1.781 40.237 38.460 -0.007 0.000 1.192 208 Y HN 0.313 nan 8.280 nan 0.000 0.454 209 Q N 3.669 123.528 119.800 0.099 0.000 2.389 209 Q HA 0.181 4.520 4.340 -0.000 0.000 0.244 209 Q C 0.100 176.246 176.000 0.243 0.000 1.056 209 Q CA -0.362 55.522 55.803 0.135 0.000 0.908 209 Q CB 0.556 29.331 28.738 0.063 0.000 1.273 209 Q HN 0.747 nan 8.270 nan 0.000 0.471 210 M N 1.834 121.620 119.600 0.310 0.000 2.476 210 M HA 0.257 4.737 4.480 -0.000 0.000 0.262 210 M C 0.752 177.275 176.300 0.372 0.000 1.111 210 M CA 0.543 56.008 55.300 0.275 0.000 1.127 210 M CB -0.065 32.636 32.600 0.170 0.000 1.376 210 M HN 0.564 nan 8.290 nan 0.000 0.465 211 G N 0.062 109.108 108.800 0.411 0.000 2.682 211 G HA2 0.727 4.687 3.960 -0.000 0.000 0.290 211 G HA3 0.727 4.687 3.960 -0.000 0.000 0.290 211 G C -1.553 173.535 174.900 0.312 0.000 1.425 211 G CA -0.642 44.643 45.100 0.309 0.000 0.807 211 G HN 0.131 nan 8.290 nan 0.000 0.482 212 I N 0.596 121.319 120.570 0.255 0.000 2.499 212 I HA 0.257 4.426 4.170 -0.000 0.000 0.288 212 I C -0.038 176.207 176.117 0.212 0.000 1.048 212 I CA -1.025 60.424 61.300 0.248 0.000 1.062 212 I CB 2.323 40.433 38.000 0.183 0.000 1.238 212 I HN 0.162 nan 8.210 nan 0.000 0.426 213 V N 5.051 125.097 119.914 0.221 0.000 2.539 213 V HA -0.063 4.057 4.120 -0.000 0.000 0.300 213 V C 0.909 177.004 176.094 0.003 0.000 1.019 213 V CA 0.955 63.238 62.300 -0.029 0.000 1.160 213 V CB 0.873 32.739 31.823 0.072 0.000 0.901 213 V HN 0.979 nan 8.190 nan 0.000 0.481 214 S N 5.101 120.737 115.700 -0.106 0.000 3.066 214 S HA 0.339 4.809 4.470 -0.000 0.000 0.235 214 S C -0.030 174.750 174.600 0.299 0.000 0.995 214 S CA 0.015 58.331 58.200 0.194 0.000 0.835 214 S CB 0.491 63.833 63.200 0.237 0.000 0.814 214 S HN 0.870 nan 8.310 nan 0.000 0.594 215 W N -0.127 121.147 121.300 -0.044 0.000 2.923 215 W HA 0.661 5.320 4.660 -0.000 0.000 0.373 215 W C -0.429 176.105 176.519 0.025 0.000 1.205 215 W CA -0.508 56.809 57.345 -0.046 0.000 1.180 215 W CB 0.310 29.711 29.460 -0.097 0.000 1.477 215 W HN 0.535 nan 8.180 nan 0.000 0.581 216 G N 0.182 109.160 108.800 0.296 0.000 2.356 216 G HA2 0.446 4.406 3.960 -0.000 0.000 0.294 216 G HA3 0.446 4.406 3.960 -0.000 0.000 0.294 216 G C -2.077 172.983 174.900 0.268 0.000 1.423 216 G CA -0.872 44.338 45.100 0.183 0.000 0.806 216 G HN 0.509 nan 8.290 nan 0.000 0.527 220 c N 0.251 118.882 118.600 0.051 0.000 3.236 220 c HA 0.821 5.391 4.570 -0.000 0.000 0.208 220 c C 0.113 174.226 174.090 0.039 0.000 1.879 220 c CA -0.491 55.867 56.329 0.048 0.000 1.262 220 c CB -1.018 41.526 42.510 0.055 0.000 2.186 220 c HN 0.662 nan 8.230 nan 0.000 0.552 221 R N 0.456 120.947 120.500 -0.014 0.000 3.964 221 R HA 0.194 4.534 4.340 -0.000 0.000 0.244 221 R C -2.034 174.226 176.300 -0.066 0.000 1.004 221 R CA -0.498 55.590 56.100 -0.019 0.000 1.148 221 R CB 0.507 30.807 30.300 -0.000 0.000 1.234 221 R HN 0.158 nan 8.270 nan 0.000 0.567 222 D N 0.994 121.368 120.400 -0.043 0.000 2.458 222 D HA 0.277 4.917 4.640 -0.000 0.000 0.243 222 D C 1.263 177.513 176.300 -0.083 0.000 1.146 222 D CA 2.141 56.106 54.000 -0.058 0.000 0.877 222 D CB 1.031 41.823 40.800 -0.013 0.000 1.176 222 D HN 0.747 nan 8.370 nan 0.000 0.461 223 G N 1.352 110.061 108.800 -0.150 0.000 2.148 223 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.254 223 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.254 223 G C 0.421 175.204 174.900 -0.195 0.000 0.981 223 G CA 0.421 45.461 45.100 -0.101 0.000 0.670 223 G HN 0.465 nan 8.290 nan 0.000 0.528 224 K N -0.630 119.507 120.400 -0.438 0.000 2.318 224 K HA 0.799 5.119 4.320 -0.000 0.000 0.249 224 K C -0.848 175.341 176.600 -0.684 0.000 0.942 224 K CA -0.796 55.308 56.287 -0.305 0.000 0.808 224 K CB 1.151 33.596 32.500 -0.091 0.000 1.189 224 K HN 0.170 nan 8.250 nan 0.000 0.428 225 Y N -0.591 119.728 120.300 0.031 0.000 2.545 225 Y HA 0.537 5.087 4.550 -0.000 0.000 0.348 225 Y C 0.756 176.550 175.900 -0.176 0.000 1.002 225 Y CA -1.278 56.764 58.100 -0.097 0.000 1.039 225 Y CB 2.183 40.500 38.460 -0.238 0.000 1.271 225 Y HN 0.664 nan 8.280 nan 0.000 0.467 226 G N 1.277 110.060 108.800 -0.027 0.000 2.432 226 G HA2 0.433 4.393 3.960 -0.000 0.000 0.257 226 G HA3 0.433 4.393 3.960 -0.000 0.000 0.257 226 G C -1.406 173.205 174.900 -0.483 0.000 1.238 226 G CA -0.107 44.890 45.100 -0.172 0.000 0.838 226 G HN 0.342 nan 8.290 nan 0.000 0.547 227 F N 0.280 119.729 119.950 -0.835 0.000 2.480 227 F HA 0.569 5.096 4.527 -0.000 0.000 0.329 227 F C -0.446 174.750 175.800 -1.006 0.000 1.091 227 F CA -0.399 57.052 58.000 -0.916 0.000 0.972 227 F CB 2.105 40.131 39.000 -1.623 0.000 1.150 227 F HN 0.327 nan 8.300 nan 0.000 0.467 228 Y N -0.165 119.792 120.300 -0.571 0.000 2.499 228 Y HA 0.406 4.956 4.550 -0.000 0.000 0.347 228 Y C 0.120 175.734 175.900 -0.477 0.000 0.987 228 Y CA -1.489 56.241 58.100 -0.617 0.000 1.044 228 Y CB 1.608 39.377 38.460 -1.153 0.000 1.245 228 Y HN 0.380 nan 8.280 nan 0.000 0.461 229 T N 1.452 115.978 114.554 -0.048 0.000 2.799 229 T HA -0.002 4.347 4.350 -0.000 0.000 0.296 229 T C -0.344 174.429 174.700 0.122 0.000 0.947 229 T CA -0.103 62.044 62.100 0.079 0.000 1.141 229 T CB -0.490 68.457 68.868 0.131 0.000 0.891 229 T HN 0.578 nan 8.240 nan 0.000 0.533 230 H N 3.750 122.887 119.070 0.112 0.000 3.160 230 H HA 0.198 4.754 4.556 -0.000 0.000 0.257 230 H C 1.167 176.629 175.328 0.222 0.000 1.140 230 H CA -0.620 55.592 56.048 0.274 0.000 1.492 230 H CB 0.163 30.101 29.762 0.294 0.000 1.529 230 H HN 0.408 nan 8.280 nan 0.000 0.490 231 V N 5.794 125.972 119.914 0.440 0.000 2.332 231 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 231 V C 2.036 178.332 176.094 0.337 0.000 1.055 231 V CA 1.949 64.457 62.300 0.346 0.000 1.038 231 V CB -0.780 31.222 31.823 0.298 0.000 0.651 231 V HN 0.717 nan 8.190 nan 0.000 0.450 232 F N 1.375 121.554 119.950 0.383 0.000 2.134 232 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 232 F C 2.536 178.428 175.800 0.153 0.000 1.097 232 F CA 1.519 59.668 58.000 0.249 0.000 1.264 232 F CB -0.353 38.793 39.000 0.243 0.000 1.001 232 F HN -0.053 nan 8.300 nan 0.000 0.479 233 R N 0.536 120.914 120.500 -0.204 0.000 2.200 233 R HA -0.065 4.274 4.340 -0.000 0.000 0.234 233 R C 1.499 177.655 176.300 -0.240 0.000 1.127 233 R CA 1.127 56.990 56.100 -0.395 0.000 0.989 233 R CB -0.758 29.303 30.300 -0.398 0.000 0.869 233 R HN 0.396 nan 8.270 nan 0.000 0.459 234 L N -0.280 120.897 121.223 -0.077 0.000 2.910 234 L HA 0.209 4.549 4.340 -0.000 0.000 0.252 234 L C 1.824 178.776 176.870 0.137 0.000 1.195 234 L CA -0.103 54.783 54.840 0.078 0.000 1.003 234 L CB 0.296 42.446 42.059 0.152 0.000 1.328 234 L HN -0.093 nan 8.230 nan 0.000 0.540 235 K N 0.762 121.134 120.400 -0.046 0.000 2.217 235 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 235 K C 1.826 178.414 176.600 -0.019 0.000 1.051 235 K CA 1.050 57.325 56.287 -0.020 0.000 0.952 235 K CB 0.277 32.737 32.500 -0.067 0.000 0.736 235 K HN 0.210 nan 8.250 nan 0.000 0.453 236 K N -0.598 119.784 120.400 -0.030 0.000 2.057 236 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 236 K C 1.752 178.369 176.600 0.029 0.000 1.050 236 K CA 1.570 57.852 56.287 -0.009 0.000 0.935 236 K CB -0.244 32.255 32.500 -0.001 0.000 0.715 236 K HN 0.273 nan 8.250 nan 0.000 0.439 237 W N 2.016 123.295 121.300 -0.036 0.000 2.354 237 W HA -0.157 4.503 4.660 -0.000 0.000 0.315 237 W C 1.542 178.018 176.519 -0.073 0.000 1.206 237 W CA 1.321 58.645 57.345 -0.036 0.000 1.290 237 W CB -0.381 29.104 29.460 0.042 0.000 1.152 237 W HN -0.096 nan 8.180 nan 0.000 0.489 238 I N 0.542 121.001 120.570 -0.184 0.000 2.118 238 I HA -0.433 3.737 4.170 -0.000 0.000 0.241 238 I C 2.623 178.429 176.117 -0.519 0.000 1.070 238 I CA 2.149 63.171 61.300 -0.464 0.000 1.327 238 I CB -0.895 37.024 38.000 -0.134 0.000 1.034 238 I HN 0.123 nan 8.210 nan 0.000 0.405 239 Q N 0.607 120.223 119.800 -0.306 0.000 2.084 239 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 239 Q C 2.216 178.019 176.000 -0.328 0.000 0.978 239 Q CA 1.679 57.315 55.803 -0.278 0.000 0.844 239 Q CB 0.060 28.708 28.738 -0.150 0.000 0.898 239 Q HN 0.395 nan 8.270 nan 0.000 0.426 240 K N -0.615 119.593 120.400 -0.319 0.000 2.026 240 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 240 K C 2.041 178.390 176.600 -0.417 0.000 1.048 240 K CA 1.531 57.637 56.287 -0.301 0.000 0.929 240 K CB -0.148 32.222 32.500 -0.217 0.000 0.713 240 K HN 0.054 nan 8.250 nan 0.000 0.439 241 V N 1.922 121.475 119.914 -0.602 0.000 2.233 241 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 241 V C 2.232 177.969 176.094 -0.595 0.000 1.050 241 V CA 1.817 63.756 62.300 -0.601 0.000 1.010 241 V CB -0.416 30.797 31.823 -1.017 0.000 0.637 241 V HN 0.276 nan 8.190 nan 0.000 0.444 242 I N 0.223 120.275 120.570 -0.865 0.000 2.264 242 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 242 I C 2.119 178.030 176.117 -0.343 0.000 1.111 242 I CA 1.589 62.365 61.300 -0.874 0.000 1.382 242 I CB -0.434 37.001 38.000 -0.941 0.000 1.060 242 I HN 0.347 nan 8.210 nan 0.000 0.418 243 D N -0.148 120.062 120.400 -0.318 0.000 2.194 243 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 243 D C 2.070 178.229 176.300 -0.235 0.000 0.964 243 D CA 0.819 54.693 54.000 -0.210 0.000 0.846 243 D CB -0.068 40.619 40.800 -0.188 0.000 0.962 243 D HN 0.394 nan 8.370 nan 0.000 0.490 244 Q N -1.014 118.552 119.800 -0.389 0.000 2.062 244 Q HA -0.023 4.316 4.340 -0.000 0.000 0.196 244 Q C -0.097 175.530 176.000 -0.622 0.000 0.967 244 Q CA 0.606 56.050 55.803 -0.598 0.000 0.832 244 Q CB 0.255 28.421 28.738 -0.954 0.000 0.899 244 Q HN 0.097 nan 8.270 nan 0.000 0.442 245 F N -0.000 119.928 119.950 -0.037 0.000 2.432 245 F HA 0.512 5.038 4.527 -0.000 0.000 0.329 245 F C 1.151 177.097 175.800 0.244 0.000 1.076 245 F CA -0.217 57.851 58.000 0.114 0.000 1.018 245 F CB 0.475 39.564 39.000 0.149 0.000 1.201 245 F HN 0.272 nan 8.300 nan 0.000 0.489 246 G N 0.000 109.037 108.800 0.395 0.000 5.446 246 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 246 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 246 G CA 0.000 45.271 45.100 0.285 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925