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 2hik_1_M DATA FIRST_RESID 3 DATA SEQUENCE KAKVIDAVSF SYILRTVGDF LSEANFIVTK EGIRVSGIDP SRVVFLDIFL DATA SEQUENCE PSSYFEGFEV SQEKEIIGFK LEDVNDILKR VLKDDTLILS SNESKLTLTF DATA SEQUENCE DGEFTRSFEL PLIQVESTQP PSVNLEFPFK AQLLTITFAD IIDELSDLGE DATA SEQUENCE VLNIHSKENK LYFEVIGDLS TAKVELSTDN GTLLEASGAD VSSSYGXEYV DATA SEQUENCE ANTTKXRRAS DSXELYFGSQ IPLKLRFKLP QEGYGDFYIA PR 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.376 176.600 -0.374 0.000 0.988 3 K CA 0.000 56.099 56.287 -0.313 0.000 0.838 3 K CB 0.000 32.366 32.500 -0.224 0.000 1.064 4 A N 3.047 125.638 122.820 -0.381 0.000 2.374 4 A HA 0.766 5.087 4.320 0.001 0.000 0.317 4 A C -1.315 176.133 177.584 -0.226 0.000 1.094 4 A CA -0.704 51.121 52.037 -0.353 0.000 0.765 4 A CB 1.537 20.147 19.000 -0.650 0.000 1.268 4 A HN 0.454 nan 8.150 nan 0.000 0.438 5 K N 1.954 122.325 120.400 -0.048 0.000 2.579 5 K HA 0.545 4.865 4.320 0.001 0.000 0.250 5 K C -1.623 175.033 176.600 0.094 0.000 0.952 5 K CA -0.383 55.897 56.287 -0.012 0.000 0.857 5 K CB 1.479 33.968 32.500 -0.019 0.000 1.123 5 K HN 0.473 nan 8.250 nan 0.000 0.433 6 V N 6.795 126.727 119.914 0.030 0.000 2.406 6 V HA 0.136 4.257 4.120 0.001 0.000 0.272 6 V C 1.587 177.639 176.094 -0.069 0.000 1.043 6 V CA -0.507 61.764 62.300 -0.049 0.000 0.915 6 V CB 0.781 32.528 31.823 -0.128 0.000 0.988 6 V HN 0.785 nan 8.190 nan 0.000 0.466 7 I N 0.133 120.634 120.570 -0.115 0.000 2.439 7 I HA 0.056 4.226 4.170 0.001 0.000 0.251 7 I C 0.842 176.937 176.117 -0.037 0.000 1.139 7 I CA 1.116 62.374 61.300 -0.070 0.000 1.438 7 I CB 0.016 37.964 38.000 -0.087 0.000 1.085 7 I HN 0.487 nan 8.210 nan 0.000 0.427 8 D N 1.797 122.165 120.400 -0.054 0.000 2.505 8 D HA 0.433 5.073 4.640 0.001 0.000 0.242 8 D C 1.142 177.518 176.300 0.127 0.000 1.136 8 D CA -0.038 53.976 54.000 0.023 0.000 0.954 8 D CB 1.528 42.330 40.800 0.002 0.000 1.002 8 D HN 0.254 nan 8.370 nan 0.000 0.512 9 A N 2.456 125.369 122.820 0.155 0.000 1.969 9 A HA -0.104 4.216 4.320 0.001 0.000 0.218 9 A C 2.134 179.908 177.584 0.317 0.000 1.169 9 A CA 1.017 53.220 52.037 0.276 0.000 0.635 9 A CB -0.124 19.065 19.000 0.316 0.000 0.810 9 A HN 0.435 nan 8.150 nan 0.000 0.445 10 V N 0.797 120.842 119.914 0.218 0.000 2.358 10 V HA -0.228 3.892 4.120 0.001 0.000 0.246 10 V C 2.974 179.272 176.094 0.340 0.000 1.047 10 V CA 2.303 64.746 62.300 0.239 0.000 1.035 10 V CB -1.101 30.816 31.823 0.157 0.000 0.658 10 V HN 0.799 nan 8.190 nan 0.000 0.452 11 S N 0.261 116.117 115.700 0.260 0.000 2.383 11 S HA -0.207 4.263 4.470 0.001 0.000 0.227 11 S C 1.999 176.802 174.600 0.339 0.000 1.026 11 S CA 1.472 59.820 58.200 0.247 0.000 0.981 11 S CB -0.783 62.519 63.200 0.170 0.000 0.818 11 S HN 0.520 nan 8.310 nan 0.000 0.472 12 F N 2.850 122.947 119.950 0.245 0.000 2.134 12 F HA -0.014 4.511 4.527 -0.003 0.000 0.299 12 F C 2.712 178.647 175.800 0.226 0.000 1.097 12 F CA 1.433 59.592 58.000 0.264 0.000 1.264 12 F CB -0.823 38.352 39.000 0.293 0.000 1.001 12 F HN 0.351 nan 8.300 nan 0.000 0.479 13 S N -0.803 115.059 115.700 0.270 0.000 2.420 13 S HA -0.280 4.190 4.470 0.001 0.000 0.237 13 S C 1.937 176.490 174.600 -0.079 0.000 1.023 13 S CA 1.650 59.902 58.200 0.087 0.000 0.991 13 S CB -0.805 62.479 63.200 0.139 0.000 0.792 13 S HN 0.567 nan 8.310 nan 0.000 0.488 14 Y N 0.772 121.061 120.300 -0.019 0.000 2.420 14 Y HA 0.307 4.857 4.550 -0.001 0.000 0.292 14 Y C 2.021 177.882 175.900 -0.064 0.000 1.119 14 Y CA 0.514 58.592 58.100 -0.036 0.000 1.229 14 Y CB -0.148 38.305 38.460 -0.012 0.000 1.026 14 Y HN 0.257 nan 8.280 nan 0.000 0.554 15 I N -0.934 119.657 120.570 0.034 0.000 2.179 15 I HA -0.303 3.867 4.170 0.001 0.000 0.242 15 I C 1.626 177.708 176.117 -0.059 0.000 1.088 15 I CA 1.296 62.582 61.300 -0.022 0.000 1.357 15 I CB -0.287 37.655 38.000 -0.096 0.000 1.051 15 I HN 0.144 nan 8.210 nan 0.000 0.409 16 L N -0.109 120.993 121.223 -0.202 0.000 2.341 16 L HA -0.026 4.314 4.340 0.001 0.000 0.214 16 L C 2.410 179.245 176.870 -0.058 0.000 1.115 16 L CA 1.267 56.029 54.840 -0.130 0.000 0.820 16 L CB -0.588 41.340 42.059 -0.219 0.000 0.944 16 L HN 0.048 nan 8.230 nan 0.000 0.452 17 R N -1.205 119.230 120.500 -0.110 0.000 2.115 17 R HA -0.081 4.260 4.340 0.001 0.000 0.226 17 R C 1.993 178.235 176.300 -0.095 0.000 1.100 17 R CA 1.479 57.497 56.100 -0.135 0.000 0.980 17 R CB -0.056 30.075 30.300 -0.282 0.000 0.875 17 R HN 0.295 nan 8.270 nan 0.000 0.445 18 T N -0.254 114.278 114.554 -0.037 0.000 2.812 18 T HA -0.073 4.277 4.350 0.001 0.000 0.264 18 T C 1.810 176.585 174.700 0.125 0.000 1.042 18 T CA 1.238 63.331 62.100 -0.012 0.000 1.140 18 T CB -0.124 68.765 68.868 0.034 0.000 0.870 18 T HN -0.012 nan 8.240 nan 0.000 0.445 19 V N 1.885 121.927 119.914 0.213 0.000 2.287 19 V HA -0.129 3.991 4.120 0.001 0.000 0.248 19 V C 2.959 179.143 176.094 0.150 0.000 1.053 19 V CA 1.996 64.461 62.300 0.274 0.000 1.027 19 V CB -1.521 30.402 31.823 0.166 0.000 0.646 19 V HN 0.596 nan 8.190 nan 0.000 0.447 20 G N -0.317 108.508 108.800 0.042 0.000 2.485 20 G HA2 -0.276 3.684 3.960 0.001 0.000 0.221 20 G HA3 -0.276 3.684 3.960 0.001 0.000 0.221 20 G C 1.179 176.031 174.900 -0.080 0.000 1.115 20 G CA 1.079 46.172 45.100 -0.013 0.000 0.751 20 G HN 0.515 nan 8.290 nan 0.000 0.567 21 D N -0.067 120.212 120.400 -0.202 0.000 2.178 21 D HA -0.024 4.617 4.640 0.001 0.000 0.201 21 D C 1.950 178.000 176.300 -0.416 0.000 0.980 21 D CA 0.718 54.477 54.000 -0.401 0.000 0.842 21 D CB -0.137 40.248 40.800 -0.692 0.000 0.948 21 D HN 0.494 nan 8.370 nan 0.000 0.472 22 F N -0.210 119.789 119.950 0.081 0.000 2.390 22 F HA 0.221 4.748 4.527 -0.001 0.000 0.281 22 F C 1.079 176.896 175.800 0.028 0.000 1.016 22 F CA -0.227 57.826 58.000 0.087 0.000 1.286 22 F CB -0.043 39.036 39.000 0.133 0.000 1.134 22 F HN -0.282 nan 8.300 nan 0.000 0.597 23 L N 0.940 122.279 121.223 0.193 0.000 2.334 23 L HA 0.265 4.606 4.340 0.001 0.000 0.277 23 L C 1.333 178.193 176.870 -0.016 0.000 1.075 23 L CA -0.339 54.529 54.840 0.047 0.000 0.804 23 L CB 1.440 43.492 42.059 -0.013 0.000 1.174 23 L HN 0.147 nan 8.230 nan 0.000 0.438 24 S N 0.664 116.334 115.700 -0.049 0.000 2.439 24 S HA 0.122 4.593 4.470 0.001 0.000 0.224 24 S C 0.433 174.951 174.600 -0.136 0.000 1.029 24 S CA -0.022 58.138 58.200 -0.067 0.000 0.946 24 S CB 0.121 63.291 63.200 -0.050 0.000 0.797 24 S HN 0.730 nan 8.310 nan 0.000 0.504 25 E N -0.163 119.918 120.200 -0.200 0.000 2.367 25 E HA 0.791 5.141 4.350 0.001 0.000 0.273 25 E C -1.171 175.156 176.600 -0.456 0.000 0.903 25 E CA -0.767 55.423 56.400 -0.350 0.000 0.764 25 E CB 2.393 31.946 29.700 -0.245 0.000 1.252 25 E HN 0.389 nan 8.360 nan 0.000 0.446 26 A N 1.977 124.306 122.820 -0.819 0.000 2.602 26 A HA 0.677 4.998 4.320 0.001 0.000 0.290 26 A C -1.580 175.636 177.584 -0.614 0.000 1.114 26 A CA -0.882 50.762 52.037 -0.655 0.000 0.683 26 A CB 1.437 20.113 19.000 -0.539 0.000 1.281 26 A HN 0.630 nan 8.150 nan 0.000 0.416 27 N N -0.312 118.266 118.700 -0.202 0.000 2.372 27 N HA 0.574 5.314 4.740 0.001 0.000 0.285 27 N C -1.396 174.205 175.510 0.152 0.000 1.008 27 N CA -0.222 52.853 53.050 0.041 0.000 0.880 27 N CB 1.286 39.804 38.487 0.052 0.000 1.239 27 N HN 0.483 nan 8.380 nan 0.000 0.484 28 F N 1.925 122.106 119.950 0.386 0.000 2.506 28 F HA 0.213 4.740 4.527 -0.000 0.000 0.371 28 F C 0.479 176.379 175.800 0.167 0.000 1.078 28 F CA -0.255 57.890 58.000 0.241 0.000 1.195 28 F CB 0.298 39.386 39.000 0.147 0.000 1.099 28 F HN 0.295 nan 8.300 nan 0.000 0.548 29 I N 5.163 125.934 120.570 0.335 0.000 2.361 29 I HA 0.156 4.327 4.170 0.001 0.000 0.282 29 I C -0.752 175.512 176.117 0.245 0.000 1.075 29 I CA -0.329 61.116 61.300 0.243 0.000 1.205 29 I CB 0.576 38.696 38.000 0.200 0.000 1.406 29 I HN 0.189 nan 8.210 nan 0.000 0.481 30 V N 5.013 125.052 119.914 0.209 0.000 2.339 30 V HA 0.253 4.374 4.120 0.001 0.000 0.261 30 V C 0.619 176.830 176.094 0.196 0.000 1.058 30 V CA -0.175 62.245 62.300 0.200 0.000 0.897 30 V CB 0.733 32.609 31.823 0.088 0.000 1.052 30 V HN 0.762 nan 8.190 nan 0.000 0.480 31 T N 2.560 117.271 114.554 0.262 0.000 2.949 31 T HA 0.377 4.728 4.350 0.001 0.000 0.287 31 T C 1.193 176.091 174.700 0.330 0.000 1.034 31 T CA -0.450 61.792 62.100 0.237 0.000 1.018 31 T CB 1.643 70.638 68.868 0.212 0.000 1.135 31 T HN 0.728 nan 8.240 nan 0.000 0.532 32 K N 0.803 121.360 120.400 0.262 0.000 2.211 32 K HA -0.071 4.249 4.320 0.001 0.000 0.204 32 K C 1.264 178.041 176.600 0.294 0.000 1.047 32 K CA 1.668 58.141 56.287 0.309 0.000 0.935 32 K CB -0.089 32.519 32.500 0.179 0.000 0.728 32 K HN 0.696 nan 8.250 nan 0.000 0.452 33 E N 0.831 121.163 120.200 0.219 0.000 2.465 33 E HA 0.179 4.529 4.350 0.001 0.000 0.191 33 E C 0.645 177.290 176.600 0.075 0.000 1.053 33 E CA 0.395 56.900 56.400 0.176 0.000 0.869 33 E CB 0.447 30.291 29.700 0.240 0.000 0.977 33 E HN 0.465 nan 8.360 nan 0.000 0.483 34 G N 0.887 109.630 108.800 -0.095 0.000 2.334 34 G HA2 0.043 4.003 3.960 0.001 0.000 0.315 34 G HA3 0.043 4.003 3.960 0.001 0.000 0.315 34 G C -1.354 173.487 174.900 -0.099 0.000 1.284 34 G CA -0.752 44.066 45.100 -0.470 0.000 0.985 34 G HN 0.101 nan 8.290 nan 0.000 0.504 35 I N 0.807 121.297 120.570 -0.133 0.000 2.354 35 I HA 0.536 4.707 4.170 0.001 0.000 0.292 35 I C 0.579 176.737 176.117 0.068 0.000 0.989 35 I CA -0.651 60.715 61.300 0.110 0.000 1.188 35 I CB 1.775 39.909 38.000 0.225 0.000 1.342 35 I HN 0.524 nan 8.210 nan 0.000 0.457 36 R N 5.457 126.112 120.500 0.259 0.000 2.460 36 R HA 0.700 5.040 4.340 0.001 0.000 0.303 36 R C -1.590 174.862 176.300 0.253 0.000 0.968 36 R CA -0.525 55.762 56.100 0.312 0.000 0.889 36 R CB 1.819 32.373 30.300 0.423 0.000 1.123 36 R HN 0.456 nan 8.270 nan 0.000 0.455 37 V N 4.163 124.192 119.914 0.191 0.000 2.407 37 V HA 0.338 4.458 4.120 0.001 0.000 0.291 37 V C -0.694 175.454 176.094 0.091 0.000 1.018 37 V CA -0.470 61.900 62.300 0.117 0.000 0.842 37 V CB 1.534 33.396 31.823 0.064 0.000 0.996 37 V HN 0.966 nan 8.190 nan 0.000 0.426 38 S N 2.966 118.710 115.700 0.072 0.000 2.568 38 S HA 1.015 5.486 4.470 0.001 0.000 0.293 38 S C -0.174 174.384 174.600 -0.070 0.000 1.089 38 S CA -0.528 57.709 58.200 0.062 0.000 0.945 38 S CB 2.415 65.717 63.200 0.170 0.000 1.077 38 S HN 1.306 nan 8.310 nan 0.000 0.485 39 G N 0.066 108.745 108.800 -0.201 0.000 2.596 39 G HA2 0.484 4.444 3.960 0.001 0.000 0.296 39 G HA3 0.484 4.444 3.960 0.001 0.000 0.296 39 G C -1.909 172.671 174.900 -0.533 0.000 1.513 39 G CA -0.802 44.100 45.100 -0.330 0.000 0.851 39 G HN 0.891 nan 8.290 nan 0.000 0.548 40 I N 1.442 121.682 120.570 -0.549 0.000 2.437 40 I HA 0.399 4.570 4.170 0.001 0.000 0.298 40 I C 0.350 176.344 176.117 -0.204 0.000 0.984 40 I CA -0.984 60.039 61.300 -0.461 0.000 1.214 40 I CB 1.273 38.983 38.000 -0.483 0.000 1.365 40 I HN 0.723 nan 8.210 nan 0.000 0.469 41 D N 7.079 127.406 120.400 -0.122 0.000 2.384 41 D HA 0.133 4.773 4.640 0.001 0.000 0.244 41 D C -2.127 174.167 176.300 -0.009 0.000 1.251 41 D CA -1.142 52.858 54.000 0.000 0.000 0.961 41 D CB 0.794 41.647 40.800 0.088 0.000 1.116 41 D HN 0.270 nan 8.370 nan 0.000 0.484 42 P HA -0.112 nan 4.420 nan 0.000 0.217 42 P C 1.397 178.715 177.300 0.030 0.000 1.150 42 P CA 1.710 64.826 63.100 0.028 0.000 0.832 42 P CB -0.059 31.671 31.700 0.051 0.000 0.787 43 S N -1.562 114.169 115.700 0.052 0.000 2.603 43 S HA 0.039 4.510 4.470 0.001 0.000 0.220 43 S C 0.826 175.423 174.600 -0.006 0.000 0.967 43 S CA -0.167 58.064 58.200 0.052 0.000 0.920 43 S CB -0.708 62.576 63.200 0.140 0.000 0.773 43 S HN -0.080 nan 8.310 nan 0.000 0.529 44 R N -0.588 119.889 120.500 -0.038 0.000 3.758 44 R HA -0.117 4.224 4.340 0.001 0.000 0.299 44 R C 0.497 176.759 176.300 -0.064 0.000 1.182 44 R CA 0.909 56.980 56.100 -0.048 0.000 0.809 44 R CB -2.904 27.386 30.300 -0.017 0.000 1.249 44 R HN 0.534 nan 8.270 nan 0.000 0.497 45 V N -0.899 118.916 119.914 -0.166 0.000 3.263 45 V HA 0.086 4.206 4.120 0.001 0.000 0.248 45 V C 1.019 176.974 176.094 -0.232 0.000 1.145 45 V CA 0.913 63.076 62.300 -0.229 0.000 1.107 45 V CB 0.792 32.338 31.823 -0.462 0.000 0.797 45 V HN 0.043 nan 8.190 nan 0.000 0.467 46 V N 0.714 120.451 119.914 -0.295 0.000 2.417 46 V HA 0.435 4.555 4.120 0.001 0.000 0.291 46 V C -0.943 175.085 176.094 -0.109 0.000 1.024 46 V CA -0.484 61.665 62.300 -0.253 0.000 0.861 46 V CB 1.736 33.214 31.823 -0.575 0.000 0.985 46 V HN 0.309 nan 8.190 nan 0.000 0.436 47 F N 6.911 126.807 119.950 -0.089 0.000 2.402 47 F HA 0.723 5.250 4.527 -0.001 0.000 0.355 47 F C -0.354 175.444 175.800 -0.003 0.000 1.123 47 F CA -1.010 56.960 58.000 -0.049 0.000 1.021 47 F CB 1.319 40.281 39.000 -0.063 0.000 1.160 47 F HN 0.482 nan 8.300 nan 0.000 0.451 48 L N 3.287 124.600 121.223 0.148 0.000 2.325 48 L HA 0.725 5.065 4.340 0.001 0.000 0.278 48 L C -1.471 175.468 176.870 0.116 0.000 1.023 48 L CA -0.606 54.200 54.840 -0.057 0.000 0.811 48 L CB 1.716 43.605 42.059 -0.284 0.000 1.249 48 L HN 0.476 nan 8.230 nan 0.000 0.431 49 D N 2.479 122.904 120.400 0.042 0.000 2.575 49 D HA 0.590 5.230 4.640 0.001 0.000 0.250 49 D C -1.521 174.875 176.300 0.160 0.000 1.279 49 D CA -0.010 54.115 54.000 0.208 0.000 0.925 49 D CB 1.229 42.253 40.800 0.375 0.000 1.261 49 D HN 0.559 nan 8.370 nan 0.000 0.567 50 I N 3.947 124.575 120.570 0.096 0.000 2.362 50 I HA 0.416 4.587 4.170 0.001 0.000 0.289 50 I C -1.033 175.083 176.117 -0.001 0.000 0.994 50 I CA -0.736 60.581 61.300 0.030 0.000 1.158 50 I CB 1.336 39.335 38.000 -0.003 0.000 1.315 50 I HN 0.300 nan 8.210 nan 0.000 0.451 51 F N 7.683 127.327 119.950 -0.511 0.000 2.427 51 F HA 0.618 5.144 4.527 -0.001 0.000 0.348 51 F C -1.155 174.360 175.800 -0.475 0.000 1.125 51 F CA -0.767 56.894 58.000 -0.565 0.000 0.989 51 F CB 0.953 39.368 39.000 -0.975 0.000 1.165 51 F HN 0.165 nan 8.300 nan 0.000 0.442 52 L N 8.790 129.507 121.223 -0.844 0.000 2.283 52 L HA 0.473 4.814 4.340 0.001 0.000 0.281 52 L C -2.396 173.925 176.870 -0.916 0.000 1.033 52 L CA -1.923 52.404 54.840 -0.854 0.000 0.848 52 L CB 0.865 42.517 42.059 -0.680 0.000 1.226 52 L HN 0.426 nan 8.230 nan 0.000 0.429 53 P HA 0.072 nan 4.420 nan 0.000 0.275 53 P C 0.879 177.941 177.300 -0.398 0.000 1.266 53 P CA -0.360 62.367 63.100 -0.621 0.000 0.793 53 P CB 0.851 32.444 31.700 -0.177 0.000 1.074 54 S N 0.113 115.585 115.700 -0.381 0.000 2.372 54 S HA -0.199 4.271 4.470 0.001 0.000 0.227 54 S C 1.804 176.323 174.600 -0.134 0.000 1.044 54 S CA 2.364 60.313 58.200 -0.418 0.000 1.050 54 S CB -1.093 62.028 63.200 -0.133 0.000 0.901 54 S HN 0.425 nan 8.310 nan 0.000 0.447 55 S N -0.412 115.246 115.700 -0.070 0.000 2.489 55 S HA 0.039 4.510 4.470 0.001 0.000 0.228 55 S C 1.307 175.867 174.600 -0.066 0.000 0.995 55 S CA 0.659 58.843 58.200 -0.027 0.000 0.934 55 S CB -0.461 62.735 63.200 -0.007 0.000 0.771 55 S HN 0.731 nan 8.310 nan 0.000 0.522 56 Y N 2.008 122.130 120.300 -0.297 0.000 2.145 56 Y HA -0.035 4.503 4.550 -0.021 0.000 0.286 56 Y C 0.070 175.670 175.900 -0.501 0.000 1.145 56 Y CA 0.923 58.734 58.100 -0.481 0.000 1.148 56 Y CB -0.197 37.787 38.460 -0.794 0.000 0.981 56 Y HN 0.113 nan 8.280 nan 0.000 0.507 57 F N 1.994 121.900 119.950 -0.074 0.000 2.394 57 F HA 0.244 4.783 4.527 0.020 0.000 0.340 57 F C 0.138 175.906 175.800 -0.054 0.000 1.105 57 F CA -1.081 56.863 58.000 -0.092 0.000 1.124 57 F CB 0.506 39.547 39.000 0.069 0.000 1.145 57 F HN 0.044 nan 8.300 nan 0.000 0.505 58 E N 1.425 121.674 120.200 0.082 0.000 2.130 58 E HA 0.540 4.890 4.350 0.001 0.000 0.284 58 E C 0.112 176.763 176.600 0.085 0.000 1.018 58 E CA -0.847 55.590 56.400 0.062 0.000 0.817 58 E CB 1.302 31.002 29.700 0.000 0.000 1.078 58 E HN 0.964 nan 8.360 nan 0.000 0.396 59 G N 3.503 112.364 108.800 0.102 0.000 2.828 59 G HA2 -0.252 3.708 3.960 0.001 0.000 0.262 59 G HA3 -0.252 3.708 3.960 0.001 0.000 0.262 59 G C -1.064 173.908 174.900 0.119 0.000 1.033 59 G CA -0.315 44.831 45.100 0.076 0.000 1.248 59 G HN 0.523 nan 8.290 nan 0.000 0.551 60 F N 2.103 122.045 119.950 -0.012 0.000 2.382 60 F HA 0.638 5.179 4.527 0.023 0.000 0.361 60 F C 0.113 175.875 175.800 -0.062 0.000 1.109 60 F CA -0.968 57.000 58.000 -0.053 0.000 1.031 60 F CB 1.251 40.263 39.000 0.019 0.000 1.234 60 F HN 0.297 nan 8.300 nan 0.000 0.445 61 E N 5.571 125.425 120.200 -0.577 0.000 2.165 61 E HA 0.418 4.768 4.350 0.001 0.000 0.266 61 E C -1.103 175.146 176.600 -0.585 0.000 0.889 61 E CA -1.039 55.102 56.400 -0.432 0.000 0.756 61 E CB 2.229 31.782 29.700 -0.246 0.000 1.131 61 E HN 0.461 nan 8.360 nan 0.000 0.411 62 V N 1.052 120.706 119.914 -0.432 0.000 2.406 62 V HA 0.156 4.277 4.120 0.001 0.000 0.272 62 V C 1.184 177.172 176.094 -0.175 0.000 1.043 62 V CA -0.316 61.796 62.300 -0.314 0.000 0.915 62 V CB 1.215 32.942 31.823 -0.160 0.000 0.988 62 V HN 0.776 nan 8.190 nan 0.000 0.466 63 S N 2.967 118.572 115.700 -0.158 0.000 2.406 63 S HA -0.019 4.451 4.470 0.001 0.000 0.228 63 S C 0.655 175.218 174.600 -0.062 0.000 1.020 63 S CA 0.693 58.832 58.200 -0.101 0.000 0.965 63 S CB -0.358 62.785 63.200 -0.096 0.000 0.798 63 S HN 1.077 nan 8.310 nan 0.000 0.488 64 Q N -0.415 119.355 119.800 -0.051 0.000 2.553 64 Q HA 0.503 4.843 4.340 0.001 0.000 0.293 64 Q C -0.357 175.642 176.000 -0.002 0.000 1.038 64 Q CA -0.905 54.886 55.803 -0.020 0.000 0.777 64 Q CB 0.724 29.455 28.738 -0.011 0.000 1.487 64 Q HN -0.000 nan 8.270 nan 0.000 0.426 65 E N 0.507 120.716 120.200 0.015 0.000 2.097 65 E HA -0.130 4.221 4.350 0.001 0.000 0.196 65 E C -0.182 176.450 176.600 0.053 0.000 1.000 65 E CA 1.470 57.891 56.400 0.035 0.000 0.804 65 E CB 0.190 29.910 29.700 0.033 0.000 0.740 65 E HN 0.358 nan 8.360 nan 0.000 0.454 66 K N 0.547 120.976 120.400 0.048 0.000 2.652 66 K HA 0.165 4.485 4.320 0.001 0.000 0.249 66 K C -1.753 174.881 176.600 0.056 0.000 0.986 66 K CA -0.191 56.135 56.287 0.067 0.000 0.867 66 K CB 1.471 34.015 32.500 0.073 0.000 1.201 66 K HN -0.108 nan 8.250 nan 0.000 0.450 67 E N 5.204 125.440 120.200 0.059 0.000 2.156 67 E HA 0.283 4.633 4.350 0.001 0.000 0.279 67 E C -0.932 175.725 176.600 0.094 0.000 0.965 67 E CA -0.658 55.774 56.400 0.053 0.000 0.789 67 E CB 0.901 30.610 29.700 0.016 0.000 1.098 67 E HN 0.487 nan 8.360 nan 0.000 0.397 68 I N 6.239 126.866 120.570 0.094 0.000 2.312 68 I HA 0.269 4.440 4.170 0.001 0.000 0.290 68 I C -0.376 175.828 176.117 0.145 0.000 1.008 68 I CA -0.397 60.977 61.300 0.124 0.000 1.226 68 I CB 0.987 39.042 38.000 0.093 0.000 1.371 68 I HN 0.452 nan 8.210 nan 0.000 0.468 69 I N 6.127 126.834 120.570 0.229 0.000 2.359 69 I HA 0.372 4.543 4.170 0.001 0.000 0.284 69 I C 0.762 177.107 176.117 0.380 0.000 1.018 69 I CA -0.296 61.175 61.300 0.285 0.000 1.173 69 I CB 1.348 39.542 38.000 0.323 0.000 1.326 69 I HN 0.592 nan 8.210 nan 0.000 0.462 70 G N 6.221 115.177 108.800 0.260 0.000 2.420 70 G HA2 0.648 4.609 3.960 0.001 0.000 0.284 70 G HA3 0.648 4.609 3.960 0.001 0.000 0.284 70 G C -0.920 174.173 174.900 0.322 0.000 1.177 70 G CA -0.190 45.029 45.100 0.198 0.000 0.841 70 G HN 0.596 nan 8.290 nan 0.000 0.527 71 F N -0.860 119.102 119.950 0.020 0.000 2.688 71 F HA 0.607 5.135 4.527 0.002 0.000 0.308 71 F C -0.711 175.083 175.800 -0.009 0.000 1.117 71 F CA -1.562 56.456 58.000 0.030 0.000 0.976 71 F CB 1.675 40.724 39.000 0.082 0.000 1.291 71 F HN 0.473 nan 8.300 nan 0.000 0.439 72 K N 2.645 123.080 120.400 0.059 0.000 2.297 72 K HA 0.417 4.737 4.320 0.001 0.000 0.286 72 K C 0.261 176.914 176.600 0.088 0.000 1.053 72 K CA -0.487 55.784 56.287 -0.026 0.000 0.940 72 K CB 1.185 33.697 32.500 0.021 0.000 1.019 72 K HN 0.958 nan 8.250 nan 0.000 0.475 73 L N 3.516 124.724 121.223 -0.025 0.000 2.362 73 L HA -0.109 4.231 4.340 0.001 0.000 0.219 73 L C 2.180 179.100 176.870 0.083 0.000 1.134 73 L CA 1.120 56.022 54.840 0.103 0.000 0.807 73 L CB -0.144 41.919 42.059 0.006 0.000 0.927 73 L HN 0.812 nan 8.230 nan 0.000 0.447 74 E N -0.049 120.173 120.200 0.037 0.000 2.046 74 E HA -0.205 4.145 4.350 0.001 0.000 0.190 74 E C 1.478 178.098 176.600 0.034 0.000 0.982 74 E CA 1.231 57.643 56.400 0.019 0.000 0.800 74 E CB 0.198 29.899 29.700 0.002 0.000 0.756 74 E HN 0.424 nan 8.360 nan 0.000 0.449 75 D N 0.111 120.546 120.400 0.057 0.000 2.117 75 D HA -0.138 4.503 4.640 0.001 0.000 0.197 75 D C 1.990 178.324 176.300 0.058 0.000 0.987 75 D CA 0.738 54.772 54.000 0.057 0.000 0.829 75 D CB -0.184 40.663 40.800 0.078 0.000 0.961 75 D HN 0.073 nan 8.370 nan 0.000 0.460 76 V N 1.279 121.270 119.914 0.129 0.000 2.379 76 V HA -0.150 3.971 4.120 0.001 0.000 0.245 76 V C 1.978 178.098 176.094 0.045 0.000 1.044 76 V CA 1.237 63.599 62.300 0.102 0.000 1.036 76 V CB -0.300 31.618 31.823 0.159 0.000 0.664 76 V HN 0.168 nan 8.190 nan 0.000 0.453 77 N N 0.143 118.871 118.700 0.046 0.000 2.309 77 N HA -0.139 4.601 4.740 0.001 0.000 0.182 77 N C 1.468 176.952 175.510 -0.042 0.000 1.018 77 N CA 1.251 54.296 53.050 -0.008 0.000 0.876 77 N CB -0.303 38.169 38.487 -0.024 0.000 0.972 77 N HN 0.457 nan 8.380 nan 0.000 0.434 78 D N 0.902 121.278 120.400 -0.040 0.000 2.123 78 D HA -0.128 4.513 4.640 0.001 0.000 0.196 78 D C 2.010 178.232 176.300 -0.130 0.000 0.992 78 D CA 0.719 54.679 54.000 -0.067 0.000 0.833 78 D CB -0.173 40.599 40.800 -0.046 0.000 0.954 78 D HN 0.462 nan 8.370 nan 0.000 0.455 79 I N -1.689 118.765 120.570 -0.193 0.000 2.617 79 I HA -0.043 4.128 4.170 0.001 0.000 0.256 79 I C 1.842 177.885 176.117 -0.125 0.000 1.167 79 I CA 0.981 62.028 61.300 -0.422 0.000 1.469 79 I CB -0.278 37.283 38.000 -0.731 0.000 1.098 79 I HN -0.114 nan 8.210 nan 0.000 0.436 80 L N 0.530 121.758 121.223 0.009 0.000 2.376 80 L HA 0.024 4.365 4.340 0.001 0.000 0.219 80 L C 2.116 178.980 176.870 -0.010 0.000 1.133 80 L CA 0.830 55.750 54.840 0.134 0.000 0.816 80 L CB -0.515 41.610 42.059 0.111 0.000 0.933 80 L HN 0.235 nan 8.230 nan 0.000 0.449 81 K N -0.125 120.232 120.400 -0.072 0.000 2.525 81 K HA -0.000 4.320 4.320 0.001 0.000 0.192 81 K C 1.208 177.742 176.600 -0.110 0.000 1.029 81 K CA 0.283 56.512 56.287 -0.097 0.000 1.029 81 K CB 0.216 32.665 32.500 -0.085 0.000 0.814 81 K HN 0.169 nan 8.250 nan 0.000 0.503 82 R N 0.559 120.973 120.500 -0.144 0.000 2.359 82 R HA 0.128 4.469 4.340 0.001 0.000 0.231 82 R C 0.125 176.131 176.300 -0.489 0.000 0.913 82 R CA -0.040 55.957 56.100 -0.172 0.000 1.075 82 R CB -0.312 29.983 30.300 -0.008 0.000 1.087 82 R HN -0.080 nan 8.270 nan 0.000 0.515 83 V N 2.405 121.971 119.914 -0.580 0.000 2.740 83 V HA 0.062 4.183 4.120 0.001 0.000 0.303 83 V C 0.785 176.665 176.094 -0.357 0.000 1.054 83 V CA 0.195 62.067 62.300 -0.713 0.000 1.106 83 V CB 0.763 32.409 31.823 -0.296 0.000 0.957 83 V HN 0.075 nan 8.190 nan 0.000 0.486 84 L N 3.641 124.676 121.223 -0.313 0.000 2.334 84 L HA 0.463 4.804 4.340 0.001 0.000 0.273 84 L C 1.383 178.210 176.870 -0.072 0.000 1.013 84 L CA -0.717 54.038 54.840 -0.141 0.000 0.816 84 L CB 1.325 43.315 42.059 -0.115 0.000 1.278 84 L HN 0.604 nan 8.230 nan 0.000 0.431 85 K N 0.752 121.136 120.400 -0.027 0.000 2.117 85 K HA -0.271 4.050 4.320 0.001 0.000 0.215 85 K C 0.802 177.404 176.600 0.003 0.000 1.053 85 K CA 2.490 58.776 56.287 -0.001 0.000 0.935 85 K CB 0.158 32.661 32.500 0.005 0.000 0.719 85 K HN 0.684 nan 8.250 nan 0.000 0.460 86 D N 0.315 120.714 120.400 -0.002 0.000 2.277 86 D HA -0.035 4.605 4.640 0.001 0.000 0.209 86 D C -0.073 176.235 176.300 0.013 0.000 0.970 86 D CA 0.564 54.568 54.000 0.008 0.000 0.874 86 D CB -0.290 40.517 40.800 0.011 0.000 0.982 86 D HN 0.481 nan 8.370 nan 0.000 0.504 87 D N 0.348 120.750 120.400 0.003 0.000 2.368 87 D HA 0.137 4.778 4.640 0.001 0.000 0.240 87 D C 0.253 176.605 176.300 0.086 0.000 1.169 87 D CA -0.251 53.767 54.000 0.031 0.000 0.906 87 D CB 0.345 41.151 40.800 0.009 0.000 1.187 87 D HN -0.055 nan 8.370 nan 0.000 0.435 88 T N -1.401 113.213 114.554 0.100 0.000 2.855 88 T HA 0.400 4.751 4.350 0.001 0.000 0.281 88 T C -0.061 174.713 174.700 0.123 0.000 1.007 88 T CA -1.170 60.984 62.100 0.090 0.000 1.009 88 T CB 0.818 69.703 68.868 0.028 0.000 0.983 88 T HN 0.461 nan 8.240 nan 0.000 0.455 89 L N 3.980 125.256 121.223 0.089 0.000 2.260 89 L HA 0.474 4.814 4.340 0.001 0.000 0.289 89 L C -0.499 176.290 176.870 -0.134 0.000 1.057 89 L CA -0.939 53.883 54.840 -0.029 0.000 0.811 89 L CB 0.394 42.428 42.059 -0.043 0.000 1.184 89 L HN 0.748 nan 8.230 nan 0.000 0.429 90 I N 6.994 127.464 120.570 -0.167 0.000 2.325 90 I HA 0.129 4.299 4.170 0.001 0.000 0.285 90 I C 0.189 176.170 176.117 -0.227 0.000 1.128 90 I CA -0.401 60.797 61.300 -0.170 0.000 1.261 90 I CB 0.216 38.142 38.000 -0.123 0.000 1.529 90 I HN 0.470 nan 8.210 nan 0.000 0.557 91 L N 2.881 123.933 121.223 -0.286 0.000 2.363 91 L HA 0.549 4.890 4.340 0.001 0.000 0.286 91 L C 0.463 177.152 176.870 -0.302 0.000 1.106 91 L CA 0.005 54.658 54.840 -0.311 0.000 0.859 91 L CB 0.368 42.198 42.059 -0.382 0.000 1.223 91 L HN 0.488 nan 8.230 nan 0.000 0.446 92 S N 2.984 118.544 115.700 -0.232 0.000 2.747 92 S HA 0.946 5.416 4.470 0.001 0.000 0.300 92 S C -0.132 174.367 174.600 -0.168 0.000 1.121 92 S CA -0.014 58.060 58.200 -0.209 0.000 0.995 92 S CB 1.945 65.044 63.200 -0.169 0.000 1.113 92 S HN 1.014 nan 8.310 nan 0.000 0.547 93 S N 0.452 116.066 115.700 -0.143 0.000 2.558 93 S HA 0.510 4.980 4.470 0.001 0.000 0.277 93 S C -0.952 173.603 174.600 -0.075 0.000 1.143 93 S CA -1.004 57.139 58.200 -0.095 0.000 0.865 93 S CB 0.670 63.819 63.200 -0.085 0.000 1.102 93 S HN 0.993 nan 8.310 nan 0.000 0.454 94 N N 1.094 119.766 118.700 -0.046 0.000 2.752 94 N HA 0.410 5.150 4.740 0.001 0.000 0.316 94 N C 0.417 175.920 175.510 -0.012 0.000 1.343 94 N CA -0.457 52.574 53.050 -0.033 0.000 0.875 94 N CB -0.468 38.004 38.487 -0.026 0.000 1.120 94 N HN 0.698 nan 8.380 nan 0.000 0.562 95 E N -1.374 118.824 120.200 -0.003 0.000 2.489 95 E HA 0.251 4.601 4.350 0.001 0.000 0.193 95 E C 0.579 177.191 176.600 0.021 0.000 1.057 95 E CA 0.286 56.694 56.400 0.012 0.000 0.866 95 E CB 0.036 29.742 29.700 0.011 0.000 0.916 95 E HN 0.414 nan 8.360 nan 0.000 0.500 96 S N -0.259 115.450 115.700 0.015 0.000 2.591 96 S HA 0.222 4.693 4.470 0.001 0.000 0.235 96 S C 0.310 174.927 174.600 0.028 0.000 1.074 96 S CA 0.080 58.292 58.200 0.020 0.000 0.925 96 S CB 0.363 63.570 63.200 0.012 0.000 0.818 96 S HN 0.012 nan 8.310 nan 0.000 0.535 97 K N 1.260 121.672 120.400 0.020 0.000 2.471 97 K HA 0.441 4.761 4.320 0.001 0.000 0.252 97 K C -1.673 174.936 176.600 0.016 0.000 0.938 97 K CA -0.565 55.737 56.287 0.026 0.000 0.796 97 K CB 2.248 34.758 32.500 0.017 0.000 1.161 97 K HN 0.005 nan 8.250 nan 0.000 0.425 98 L N 2.800 124.043 121.223 0.033 0.000 2.325 98 L HA 0.218 4.559 4.340 0.001 0.000 0.284 98 L C -0.330 176.533 176.870 -0.011 0.000 1.089 98 L CA 0.606 55.448 54.840 0.004 0.000 0.836 98 L CB 0.925 43.008 42.059 0.040 0.000 1.184 98 L HN 0.629 nan 8.230 nan 0.000 0.444 99 T N 6.398 120.922 114.554 -0.050 0.000 2.781 99 T HA 0.524 4.875 4.350 0.001 0.000 0.305 99 T C -0.408 174.230 174.700 -0.103 0.000 1.001 99 T CA -0.524 61.547 62.100 -0.050 0.000 0.950 99 T CB -0.325 68.512 68.868 -0.052 0.000 0.955 99 T HN 0.444 nan 8.240 nan 0.000 0.471 100 L N 5.274 126.443 121.223 -0.091 0.000 2.276 100 L HA 0.465 4.806 4.340 0.001 0.000 0.286 100 L C 0.637 177.340 176.870 -0.278 0.000 1.061 100 L CA -0.174 54.537 54.840 -0.214 0.000 0.807 100 L CB 1.632 43.550 42.059 -0.235 0.000 1.177 100 L HN 0.573 nan 8.230 nan 0.000 0.429 101 T N 3.395 117.737 114.554 -0.353 0.000 2.833 101 T HA 0.512 4.863 4.350 0.001 0.000 0.297 101 T C -0.339 174.171 174.700 -0.317 0.000 1.015 101 T CA -0.312 61.615 62.100 -0.289 0.000 0.963 101 T CB 0.161 68.929 68.868 -0.166 0.000 0.955 101 T HN 0.072 nan 8.240 nan 0.000 0.449 102 F N 2.426 122.371 119.950 -0.009 0.000 2.410 102 F HA 0.461 4.986 4.527 -0.002 0.000 0.348 102 F C 0.769 176.503 175.800 -0.110 0.000 1.106 102 F CA -0.634 57.339 58.000 -0.045 0.000 1.163 102 F CB 0.878 39.858 39.000 -0.033 0.000 1.129 102 F HN 0.396 nan 8.300 nan 0.000 0.516 103 D N 2.066 122.528 120.400 0.104 0.000 2.575 103 D HA 0.547 5.188 4.640 0.001 0.000 0.250 103 D C 0.033 176.348 176.300 0.025 0.000 1.279 103 D CA -0.175 53.839 54.000 0.024 0.000 0.925 103 D CB 1.368 42.173 40.800 0.009 0.000 1.261 103 D HN 0.621 nan 8.370 nan 0.000 0.567 104 G N 3.121 111.923 108.800 0.003 0.000 3.645 104 G HA2 -0.063 3.897 3.960 0.001 0.000 0.122 104 G HA3 -0.063 3.897 3.960 0.001 0.000 0.122 104 G C 0.744 175.671 174.900 0.045 0.000 1.252 104 G CA -0.096 45.015 45.100 0.017 0.000 1.225 104 G HN 0.395 nan 8.290 nan 0.000 0.541 105 E N -0.444 119.789 120.200 0.055 0.000 2.112 105 E HA 0.237 4.588 4.350 0.001 0.000 0.190 105 E C 0.298 177.106 176.600 0.346 0.000 0.979 105 E CA 1.028 57.539 56.400 0.185 0.000 0.814 105 E CB 0.066 29.919 29.700 0.256 0.000 0.762 105 E HN 0.461 nan 8.360 nan 0.000 0.460 106 F N -2.948 117.021 119.950 0.032 0.000 2.773 106 F HA 0.343 4.872 4.527 0.003 0.000 0.314 106 F C -0.986 174.839 175.800 0.042 0.000 1.160 106 F CA -1.389 56.627 58.000 0.027 0.000 0.920 106 F CB 0.970 39.979 39.000 0.016 0.000 1.323 106 F HN -0.460 nan 8.300 nan 0.000 0.457 107 T N 2.078 116.705 114.554 0.121 0.000 2.814 107 T HA 0.474 4.825 4.350 0.001 0.000 0.297 107 T C -0.419 174.262 174.700 -0.032 0.000 0.956 107 T CA -0.435 61.672 62.100 0.012 0.000 1.123 107 T CB 0.255 69.147 68.868 0.039 0.000 0.902 107 T HN 0.545 nan 8.240 nan 0.000 0.528 108 R N 2.315 122.750 120.500 -0.107 0.000 2.521 108 R HA 0.375 4.716 4.340 0.001 0.000 0.295 108 R C -0.585 175.595 176.300 -0.201 0.000 1.183 108 R CA -0.532 55.475 56.100 -0.156 0.000 0.957 108 R CB 1.430 31.646 30.300 -0.140 0.000 1.171 108 R HN 0.750 nan 8.270 nan 0.000 0.494 109 S N 2.741 118.280 115.700 -0.269 0.000 2.437 109 S HA 0.568 5.039 4.470 0.001 0.000 0.305 109 S C -0.402 173.984 174.600 -0.358 0.000 1.109 109 S CA -0.647 57.409 58.200 -0.239 0.000 1.099 109 S CB 0.719 63.834 63.200 -0.142 0.000 1.004 109 S HN 0.293 nan 8.310 nan 0.000 0.475 110 F N 1.223 121.128 119.950 -0.076 0.000 2.422 110 F HA 0.426 4.953 4.527 -0.001 0.000 0.333 110 F C 0.952 176.727 175.800 -0.042 0.000 1.095 110 F CA -0.698 57.283 58.000 -0.030 0.000 1.038 110 F CB 1.656 40.650 39.000 -0.010 0.000 1.156 110 F HN 0.630 nan 8.300 nan 0.000 0.483 111 E N 3.323 123.617 120.200 0.156 0.000 2.969 111 E HA 0.168 4.519 4.350 0.001 0.000 0.213 111 E C -0.955 175.703 176.600 0.097 0.000 1.107 111 E CA -0.382 56.069 56.400 0.085 0.000 1.007 111 E CB 0.811 30.534 29.700 0.038 0.000 1.326 111 E HN 0.329 nan 8.360 nan 0.000 0.432 112 L N 3.286 124.573 121.223 0.107 0.000 2.369 112 L HA 0.286 4.627 4.340 0.001 0.000 0.279 112 L C -2.406 174.514 176.870 0.084 0.000 1.108 112 L CA -1.490 53.407 54.840 0.096 0.000 0.852 112 L CB 0.238 42.354 42.059 0.095 0.000 1.169 112 L HN 0.134 nan 8.230 nan 0.000 0.452 113 P HA 0.098 nan 4.420 nan 0.000 0.268 113 P C -0.459 176.895 177.300 0.090 0.000 1.205 113 P CA -0.447 62.695 63.100 0.069 0.000 0.771 113 P CB 0.617 32.351 31.700 0.056 0.000 0.858 114 L N 3.406 124.683 121.223 0.089 0.000 2.456 114 L HA 0.166 4.506 4.340 0.001 0.000 0.272 114 L C 0.701 177.623 176.870 0.086 0.000 1.189 114 L CA 0.463 55.371 54.840 0.113 0.000 0.846 114 L CB -0.349 41.770 42.059 0.101 0.000 1.111 114 L HN 0.331 nan 8.230 nan 0.000 0.475 115 I N -0.670 119.953 120.570 0.088 0.000 2.603 115 I HA 0.455 4.625 4.170 0.001 0.000 0.300 115 I C -0.668 175.466 176.117 0.029 0.000 1.017 115 I CA -1.103 60.224 61.300 0.045 0.000 1.098 115 I CB 1.627 39.643 38.000 0.026 0.000 1.279 115 I HN 0.355 nan 8.210 nan 0.000 0.437 116 Q N 4.547 124.355 119.800 0.014 0.000 2.293 116 Q HA 0.400 4.741 4.340 0.001 0.000 0.263 116 Q C -0.652 175.335 176.000 -0.022 0.000 1.002 116 Q CA -0.219 55.587 55.803 0.005 0.000 0.910 116 Q CB 1.679 30.421 28.738 0.007 0.000 1.185 116 Q HN 0.588 nan 8.270 nan 0.000 0.401 117 V N 1.832 121.725 119.914 -0.035 0.000 2.604 117 V HA 0.215 4.335 4.120 0.001 0.000 0.305 117 V C 0.162 176.223 176.094 -0.056 0.000 1.043 117 V CA -0.995 61.262 62.300 -0.072 0.000 0.888 117 V CB 2.019 33.755 31.823 -0.144 0.000 0.995 117 V HN 0.702 nan 8.190 nan 0.000 0.429 118 E N 2.325 122.490 120.200 -0.059 0.000 2.159 118 E HA 0.139 4.490 4.350 0.001 0.000 0.272 118 E C -0.189 176.377 176.600 -0.057 0.000 1.138 118 E CA -0.096 56.276 56.400 -0.047 0.000 0.915 118 E CB 0.471 30.144 29.700 -0.045 0.000 1.028 118 E HN 0.723 nan 8.360 nan 0.000 0.423 119 S N 3.666 119.345 115.700 -0.035 0.000 2.443 119 S HA 0.038 4.508 4.470 0.001 0.000 0.284 119 S C -0.151 174.429 174.600 -0.034 0.000 1.206 119 S CA -0.433 57.749 58.200 -0.030 0.000 1.074 119 S CB 0.424 63.627 63.200 0.005 0.000 0.963 119 S HN 0.583 nan 8.310 nan 0.000 0.501 120 T N 2.616 117.130 114.554 -0.067 0.000 2.817 120 T HA 0.288 4.638 4.350 0.001 0.000 0.293 120 T C -0.121 174.567 174.700 -0.020 0.000 0.964 120 T CA -1.038 61.011 62.100 -0.084 0.000 1.085 120 T CB 0.612 69.360 68.868 -0.199 0.000 0.921 120 T HN 0.363 nan 8.240 nan 0.000 0.502 121 Q N 3.136 122.961 119.800 0.043 0.000 2.289 121 Q HA 0.216 4.556 4.340 0.001 0.000 0.273 121 Q C -2.118 174.038 176.000 0.260 0.000 1.029 121 Q CA -1.538 54.331 55.803 0.110 0.000 0.896 121 Q CB 0.507 29.290 28.738 0.076 0.000 1.182 121 Q HN 0.550 nan 8.270 nan 0.000 0.385 122 P HA -0.006 nan 4.420 nan 0.000 0.267 122 P C -2.364 174.934 177.300 -0.003 0.000 1.201 122 P CA -0.768 62.455 63.100 0.205 0.000 0.775 122 P CB -0.295 31.474 31.700 0.114 0.000 0.854 123 P HA -0.051 nan 4.420 nan 0.000 0.253 123 P C 0.429 177.526 177.300 -0.338 0.000 1.170 123 P CA 0.730 63.442 63.100 -0.647 0.000 0.806 123 P CB -0.305 30.957 31.700 -0.730 0.000 0.775 124 S N 1.079 116.602 115.700 -0.295 0.000 2.631 124 S HA 0.035 4.506 4.470 0.001 0.000 0.217 124 S C 0.699 175.178 174.600 -0.201 0.000 0.958 124 S CA -0.217 57.872 58.200 -0.185 0.000 0.920 124 S CB -0.315 62.810 63.200 -0.125 0.000 0.776 124 S HN 0.197 nan 8.310 nan 0.000 0.517 125 V N 2.761 122.504 119.914 -0.286 0.000 2.584 125 V HA 0.269 4.390 4.120 0.001 0.000 0.319 125 V C 0.132 176.120 176.094 -0.177 0.000 1.363 125 V CA -0.690 61.462 62.300 -0.247 0.000 1.518 125 V CB -0.910 30.730 31.823 -0.305 0.000 1.514 125 V HN 0.371 nan 8.190 nan 0.000 0.553 126 N N 2.678 121.291 118.700 -0.146 0.000 3.027 126 N HA 0.214 4.954 4.740 0.001 0.000 0.309 126 N C -0.524 174.905 175.510 -0.136 0.000 1.222 126 N CA 0.323 53.304 53.050 -0.115 0.000 1.187 126 N CB 0.446 38.872 38.487 -0.102 0.000 1.458 126 N HN 0.525 nan 8.380 nan 0.000 0.535 127 L N 1.191 122.298 121.223 -0.194 0.000 2.296 127 L HA 0.238 4.578 4.340 0.001 0.000 0.286 127 L C 0.239 176.918 176.870 -0.319 0.000 1.023 127 L CA -0.827 53.856 54.840 -0.262 0.000 0.812 127 L CB 1.499 43.361 42.059 -0.329 0.000 1.223 127 L HN 0.068 nan 8.230 nan 0.000 0.421 128 E N 3.383 123.470 120.200 -0.189 0.000 2.493 128 E HA 0.039 4.390 4.350 0.001 0.000 0.255 128 E C -1.022 175.501 176.600 -0.128 0.000 0.999 128 E CA 0.586 56.929 56.400 -0.096 0.000 0.934 128 E CB 0.144 29.815 29.700 -0.048 0.000 0.940 128 E HN 0.150 nan 8.360 nan 0.000 0.473 129 F N 5.183 125.109 119.950 -0.040 0.000 2.456 129 F HA 0.128 4.656 4.527 0.001 0.000 0.358 129 F C -0.757 175.076 175.800 0.054 0.000 1.095 129 F CA -1.640 56.384 58.000 0.040 0.000 1.216 129 F CB 0.671 39.760 39.000 0.148 0.000 1.125 129 F HN 0.519 nan 8.300 nan 0.000 0.549 130 P HA -0.232 nan 4.420 nan 0.000 0.215 130 P C 0.026 177.420 177.300 0.157 0.000 1.157 130 P CA 1.500 64.667 63.100 0.111 0.000 0.874 130 P CB 0.157 31.889 31.700 0.055 0.000 0.790 131 F N 0.332 120.282 119.950 0.000 0.000 2.467 131 F HA 0.481 5.009 4.527 0.002 0.000 0.336 131 F C 0.281 176.142 175.800 0.102 0.000 1.123 131 F CA -1.028 56.961 58.000 -0.017 0.000 0.964 131 F CB 1.453 40.320 39.000 -0.221 0.000 1.136 131 F HN -0.344 nan 8.300 nan 0.000 0.447 132 K N 4.954 125.148 120.400 -0.344 0.000 2.397 132 K HA 0.854 5.175 4.320 0.001 0.000 0.253 132 K C -2.005 174.296 176.600 -0.497 0.000 0.932 132 K CA -0.766 55.331 56.287 -0.317 0.000 0.795 132 K CB 1.734 34.188 32.500 -0.075 0.000 1.159 132 K HN 0.678 nan 8.250 nan 0.000 0.424 133 A N 4.495 127.039 122.820 -0.459 0.000 2.411 133 A HA 0.303 4.623 4.320 0.001 0.000 0.285 133 A C -1.280 176.110 177.584 -0.324 0.000 1.129 133 A CA -0.754 51.101 52.037 -0.304 0.000 0.736 133 A CB 1.074 20.024 19.000 -0.083 0.000 1.186 133 A HN 0.795 nan 8.150 nan 0.000 0.445 134 Q N 0.856 120.508 119.800 -0.247 0.000 2.296 134 Q HA 0.575 4.916 4.340 0.001 0.000 0.262 134 Q C -0.629 175.286 176.000 -0.143 0.000 0.981 134 Q CA 0.017 55.705 55.803 -0.192 0.000 0.905 134 Q CB 1.669 30.326 28.738 -0.136 0.000 1.186 134 Q HN 0.732 nan 8.270 nan 0.000 0.399 135 L N 1.469 122.611 121.223 -0.135 0.000 2.582 135 L HA 0.459 4.799 4.340 0.001 0.000 0.257 135 L C -1.995 174.838 176.870 -0.062 0.000 0.974 135 L CA -0.640 54.145 54.840 -0.092 0.000 0.851 135 L CB 1.516 43.516 42.059 -0.098 0.000 1.424 135 L HN 0.593 nan 8.230 nan 0.000 0.412 136 L N 2.606 123.820 121.223 -0.014 0.000 2.380 136 L HA 0.241 4.581 4.340 0.001 0.000 0.273 136 L C 1.544 178.451 176.870 0.061 0.000 1.138 136 L CA 0.264 55.115 54.840 0.018 0.000 0.832 136 L CB 1.356 43.431 42.059 0.027 0.000 1.124 136 L HN 0.922 nan 8.230 nan 0.000 0.454 137 T N 2.359 116.962 114.554 0.081 0.000 2.788 137 T HA -0.111 4.240 4.350 0.001 0.000 0.268 137 T C 1.598 176.440 174.700 0.236 0.000 1.044 137 T CA 1.657 63.858 62.100 0.168 0.000 1.139 137 T CB -0.068 68.931 68.868 0.218 0.000 0.867 137 T HN 0.444 nan 8.240 nan 0.000 0.454 138 I N 1.599 122.258 120.570 0.148 0.000 2.233 138 I HA -0.040 4.130 4.170 0.001 0.000 0.243 138 I C 2.791 178.976 176.117 0.114 0.000 1.093 138 I CA 1.515 62.884 61.300 0.116 0.000 1.380 138 I CB -0.929 37.108 38.000 0.062 0.000 1.067 138 I HN 0.304 nan 8.210 nan 0.000 0.413 139 T N -1.400 113.218 114.554 0.107 0.000 3.051 139 T HA -0.135 4.215 4.350 0.001 0.000 0.269 139 T C 1.600 176.390 174.700 0.149 0.000 1.127 139 T CA 0.792 62.947 62.100 0.091 0.000 1.107 139 T CB -0.704 68.199 68.868 0.059 0.000 0.898 139 T HN 0.378 nan 8.240 nan 0.000 0.517 140 F N 2.141 122.123 119.950 0.053 0.000 2.164 140 F HA 0.482 5.011 4.527 0.003 0.000 0.287 140 F C 2.570 178.413 175.800 0.072 0.000 1.086 140 F CA 0.508 58.558 58.000 0.084 0.000 1.249 140 F CB -0.789 38.245 39.000 0.057 0.000 1.059 140 F HN 0.163 nan 8.300 nan 0.000 0.490 141 A N 0.380 123.298 122.820 0.164 0.000 1.997 141 A HA -0.259 4.062 4.320 0.001 0.000 0.221 141 A C 1.889 179.409 177.584 -0.108 0.000 1.172 141 A CA 2.302 54.346 52.037 0.012 0.000 0.645 141 A CB -1.199 17.897 19.000 0.160 0.000 0.813 141 A HN 0.544 nan 8.150 nan 0.000 0.454 142 D N 0.100 120.468 120.400 -0.054 0.000 2.077 142 D HA -0.154 4.487 4.640 0.001 0.000 0.193 142 D C 1.882 178.124 176.300 -0.096 0.000 0.989 142 D CA 1.907 55.874 54.000 -0.054 0.000 0.831 142 D CB -0.457 40.334 40.800 -0.014 0.000 0.979 142 D HN 0.569 nan 8.370 nan 0.000 0.449 143 I N -0.213 120.292 120.570 -0.107 0.000 2.179 143 I HA -0.170 4.001 4.170 0.001 0.000 0.242 143 I C 2.257 178.261 176.117 -0.189 0.000 1.088 143 I CA 0.872 62.115 61.300 -0.094 0.000 1.357 143 I CB -0.579 37.433 38.000 0.020 0.000 1.051 143 I HN -0.106 nan 8.210 nan 0.000 0.409 144 I N 1.446 121.784 120.570 -0.387 0.000 2.208 144 I HA -0.273 3.898 4.170 0.001 0.000 0.245 144 I C 2.107 178.080 176.117 -0.239 0.000 1.097 144 I CA 1.701 62.747 61.300 -0.424 0.000 1.363 144 I CB -0.754 36.812 38.000 -0.725 0.000 1.051 144 I HN 0.220 nan 8.210 nan 0.000 0.413 145 D N 0.312 120.596 120.400 -0.193 0.000 2.123 145 D HA -0.202 4.439 4.640 0.001 0.000 0.196 145 D C 2.188 178.433 176.300 -0.091 0.000 0.992 145 D CA 1.303 55.234 54.000 -0.116 0.000 0.833 145 D CB -0.164 40.585 40.800 -0.085 0.000 0.954 145 D HN 0.450 nan 8.370 nan 0.000 0.455 146 E N -0.318 119.829 120.200 -0.087 0.000 2.152 146 E HA -0.026 4.324 4.350 0.001 0.000 0.192 146 E C 2.132 178.699 176.600 -0.055 0.000 0.983 146 E CA 0.387 56.752 56.400 -0.058 0.000 0.818 146 E CB 0.080 29.754 29.700 -0.044 0.000 0.758 146 E HN 0.273 nan 8.360 nan 0.000 0.467 147 L N 0.593 121.771 121.223 -0.075 0.000 2.375 147 L HA -0.004 4.336 4.340 0.001 0.000 0.215 147 L C 2.204 179.033 176.870 -0.069 0.000 1.108 147 L CA 0.517 55.319 54.840 -0.063 0.000 0.830 147 L CB -0.158 41.856 42.059 -0.074 0.000 0.959 147 L HN 0.124 nan 8.230 nan 0.000 0.457 148 S N -1.832 113.816 115.700 -0.086 0.000 2.595 148 S HA -0.126 4.344 4.470 0.001 0.000 0.235 148 S C 0.856 175.419 174.600 -0.061 0.000 0.974 148 S CA 0.891 59.043 58.200 -0.080 0.000 0.942 148 S CB -0.286 62.859 63.200 -0.090 0.000 0.766 148 S HN 0.333 nan 8.310 nan 0.000 0.536 149 D N 0.219 120.589 120.400 -0.050 0.000 2.440 149 D HA 0.356 4.996 4.640 0.001 0.000 0.216 149 D C 0.719 177.001 176.300 -0.030 0.000 1.150 149 D CA 0.064 54.040 54.000 -0.039 0.000 0.832 149 D CB 0.326 41.105 40.800 -0.035 0.000 0.992 149 D HN 0.370 nan 8.370 nan 0.000 0.502 150 L N -0.958 120.248 121.223 -0.029 0.000 2.766 150 L HA 0.531 4.872 4.340 0.001 0.000 0.242 150 L C 0.874 177.735 176.870 -0.015 0.000 1.136 150 L CA -0.336 54.493 54.840 -0.018 0.000 0.933 150 L CB 0.847 42.899 42.059 -0.012 0.000 1.241 150 L HN 0.021 nan 8.230 nan 0.000 0.522 151 G N -0.442 108.345 108.800 -0.022 0.000 2.339 151 G HA2 0.041 4.002 3.960 0.001 0.000 0.302 151 G HA3 0.041 4.002 3.960 0.001 0.000 0.302 151 G C -0.471 174.414 174.900 -0.026 0.000 1.425 151 G CA -0.595 44.494 45.100 -0.018 0.000 0.899 151 G HN -0.053 nan 8.290 nan 0.000 0.619 152 E N -1.418 118.769 120.200 -0.023 0.000 2.435 152 E HA 0.166 4.517 4.350 0.001 0.000 0.195 152 E C 0.383 176.975 176.600 -0.014 0.000 1.029 152 E CA 0.510 56.891 56.400 -0.032 0.000 0.865 152 E CB 0.602 30.285 29.700 -0.029 0.000 0.833 152 E HN 0.199 nan 8.360 nan 0.000 0.510 153 V N 2.241 122.157 119.914 0.003 0.000 2.376 153 V HA 0.201 4.321 4.120 0.001 0.000 0.287 153 V C -0.357 175.757 176.094 0.033 0.000 1.015 153 V CA -0.483 61.833 62.300 0.026 0.000 0.834 153 V CB 1.718 33.555 31.823 0.023 0.000 1.001 153 V HN 0.141 nan 8.190 nan 0.000 0.428 154 L N 5.206 126.462 121.223 0.055 0.000 2.312 154 L HA 0.413 4.754 4.340 0.001 0.000 0.287 154 L C 0.513 177.447 176.870 0.106 0.000 1.091 154 L CA -0.057 54.814 54.840 0.051 0.000 0.846 154 L CB 0.318 42.379 42.059 0.003 0.000 1.219 154 L HN 0.631 nan 8.230 nan 0.000 0.439 155 N N 6.724 125.486 118.700 0.103 0.000 2.719 155 N HA 0.137 4.878 4.740 0.001 0.000 0.243 155 N C -0.567 175.073 175.510 0.216 0.000 1.104 155 N CA -0.230 52.895 53.050 0.126 0.000 0.981 155 N CB 0.571 39.112 38.487 0.090 0.000 1.290 155 N HN 0.604 nan 8.380 nan 0.000 0.513 156 I N 3.825 124.536 120.570 0.235 0.000 2.342 156 I HA 0.281 4.451 4.170 0.001 0.000 0.291 156 I C -0.707 175.526 176.117 0.193 0.000 1.010 156 I CA -0.441 60.992 61.300 0.222 0.000 1.308 156 I CB 0.564 38.649 38.000 0.142 0.000 1.400 156 I HN 0.441 nan 8.210 nan 0.000 0.488 157 H N 4.394 123.533 119.070 0.115 0.000 2.961 157 H HA 0.576 5.133 4.556 0.001 0.000 0.371 157 H C -1.823 173.640 175.328 0.226 0.000 1.190 157 H CA -0.773 55.423 56.048 0.247 0.000 1.138 157 H CB 1.720 31.574 29.762 0.153 0.000 1.816 157 H HN 0.637 nan 8.280 nan 0.000 0.551 158 S N 2.437 118.233 115.700 0.160 0.000 2.568 158 S HA 0.597 5.068 4.470 0.001 0.000 0.302 158 S C -0.588 174.027 174.600 0.025 0.000 1.082 158 S CA -1.000 57.094 58.200 -0.177 0.000 1.009 158 S CB 2.680 65.274 63.200 -1.010 0.000 1.069 158 S HN 0.757 nan 8.310 nan 0.000 0.500 159 K N 0.954 121.410 120.400 0.093 0.000 2.651 159 K HA 0.180 4.501 4.320 0.001 0.000 0.259 159 K C -1.192 175.518 176.600 0.183 0.000 1.017 159 K CA -0.076 56.310 56.287 0.166 0.000 0.897 159 K CB 0.763 33.375 32.500 0.187 0.000 1.262 159 K HN 0.952 nan 8.250 nan 0.000 0.460 160 E N 3.167 123.464 120.200 0.163 0.000 2.320 160 E HA -0.261 4.089 4.350 0.001 0.000 0.234 160 E C -0.649 176.051 176.600 0.167 0.000 1.183 160 E CA 0.621 57.110 56.400 0.147 0.000 0.713 160 E CB -0.992 28.775 29.700 0.111 0.000 1.226 160 E HN 0.848 nan 8.360 nan 0.000 0.382 161 N N -1.408 117.457 118.700 0.275 0.000 2.800 161 N HA -0.179 4.562 4.740 0.001 0.000 0.250 161 N C -0.660 174.999 175.510 0.248 0.000 1.078 161 N CA 1.813 55.048 53.050 0.310 0.000 0.804 161 N CB -0.768 37.791 38.487 0.121 0.000 1.135 161 N HN 0.465 nan 8.380 nan 0.000 0.565 162 K N 0.530 121.024 120.400 0.157 0.000 2.164 162 K HA 0.547 4.868 4.320 0.001 0.000 0.258 162 K C -0.064 176.401 176.600 -0.226 0.000 0.951 162 K CA -0.549 55.690 56.287 -0.079 0.000 0.844 162 K CB 2.261 34.663 32.500 -0.163 0.000 1.099 162 K HN 0.006 nan 8.250 nan 0.000 0.435 163 L N 4.097 125.073 121.223 -0.411 0.000 2.280 163 L HA 0.398 4.739 4.340 0.001 0.000 0.287 163 L C -1.454 174.923 176.870 -0.821 0.000 1.023 163 L CA -0.842 53.697 54.840 -0.502 0.000 0.819 163 L CB 0.515 42.368 42.059 -0.343 0.000 1.212 163 L HN 0.611 nan 8.230 nan 0.000 0.420 164 Y N 4.040 123.978 120.300 -0.604 0.000 2.331 164 Y HA 0.386 4.937 4.550 0.002 0.000 0.338 164 Y C -0.360 175.354 175.900 -0.309 0.000 0.992 164 Y CA -0.368 57.422 58.100 -0.518 0.000 1.121 164 Y CB 1.363 39.442 38.460 -0.634 0.000 1.184 164 Y HN 0.335 nan 8.280 nan 0.000 0.469 165 F N 2.861 122.816 119.950 0.007 0.000 2.388 165 F HA 0.412 4.939 4.527 -0.001 0.000 0.358 165 F C 0.093 175.933 175.800 0.067 0.000 1.122 165 F CA -0.795 57.212 58.000 0.011 0.000 1.056 165 F CB 1.041 40.020 39.000 -0.035 0.000 1.155 165 F HN 0.414 nan 8.300 nan 0.000 0.461 166 E N 2.602 122.975 120.200 0.287 0.000 2.212 166 E HA 0.483 4.833 4.350 0.001 0.000 0.268 166 E C -1.141 175.530 176.600 0.117 0.000 0.902 166 E CA -0.936 55.576 56.400 0.187 0.000 0.779 166 E CB 3.143 32.953 29.700 0.184 0.000 1.172 166 E HN 0.261 nan 8.360 nan 0.000 0.409 167 V N 4.215 124.175 119.914 0.077 0.000 2.266 167 V HA 0.260 4.381 4.120 0.001 0.000 0.266 167 V C -0.243 175.871 176.094 0.033 0.000 1.036 167 V CA -0.514 61.811 62.300 0.042 0.000 0.828 167 V CB -0.175 31.661 31.823 0.021 0.000 1.081 167 V HN 0.595 nan 8.190 nan 0.000 0.449 168 I N 3.707 124.296 120.570 0.032 0.000 2.436 168 I HA 0.496 4.667 4.170 0.001 0.000 0.289 168 I C 1.138 177.262 176.117 0.011 0.000 1.083 168 I CA 0.674 61.986 61.300 0.020 0.000 1.372 168 I CB 0.577 38.585 38.000 0.014 0.000 1.408 168 I HN 0.592 nan 8.210 nan 0.000 0.516 169 G N 3.343 112.148 108.800 0.008 0.000 2.644 169 G HA2 0.196 4.157 3.960 0.001 0.000 0.307 169 G HA3 0.196 4.157 3.960 0.001 0.000 0.307 169 G C 0.117 175.018 174.900 0.002 0.000 1.250 169 G CA -0.341 44.761 45.100 0.003 0.000 0.996 169 G HN 0.574 nan 8.290 nan 0.000 0.489 170 D N -0.590 119.810 120.400 -0.000 0.000 2.104 170 D HA -0.117 4.524 4.640 0.001 0.000 0.194 170 D C 2.498 178.798 176.300 -0.001 0.000 0.994 170 D CA 1.210 55.209 54.000 -0.001 0.000 0.830 170 D CB 0.034 40.833 40.800 -0.002 0.000 0.959 170 D HN 0.257 nan 8.370 nan 0.000 0.452 171 L N -0.775 120.448 121.223 -0.001 0.000 2.027 171 L HA 0.027 4.368 4.340 0.001 0.000 0.206 171 L C 1.117 177.987 176.870 0.001 0.000 1.074 171 L CA 0.943 55.783 54.840 -0.000 0.000 0.745 171 L CB -0.301 41.757 42.059 -0.001 0.000 0.898 171 L HN 0.120 nan 8.230 nan 0.000 0.433 172 S N -3.320 112.381 115.700 0.002 0.000 2.661 172 S HA 0.415 4.886 4.470 0.001 0.000 0.268 172 S C -0.643 173.962 174.600 0.008 0.000 1.162 172 S CA -0.697 57.506 58.200 0.005 0.000 0.817 172 S CB 1.958 65.161 63.200 0.006 0.000 1.141 172 S HN -0.050 nan 8.310 nan 0.000 0.477 173 T N -0.390 114.172 114.554 0.013 0.000 2.887 173 T HA 0.750 5.100 4.350 0.001 0.000 0.288 173 T C -0.986 173.733 174.700 0.030 0.000 1.021 173 T CA -0.246 61.867 62.100 0.021 0.000 1.000 173 T CB 1.268 70.148 68.868 0.020 0.000 1.034 173 T HN 1.568 nan 8.240 nan 0.000 0.467 174 A N 4.318 127.163 122.820 0.043 0.000 2.360 174 A HA 0.605 4.926 4.320 0.001 0.000 0.309 174 A C -0.051 177.583 177.584 0.083 0.000 1.311 174 A CA -0.717 51.350 52.037 0.051 0.000 0.805 174 A CB 0.346 19.369 19.000 0.039 0.000 1.144 174 A HN 0.798 nan 8.150 nan 0.000 0.486 175 K N 0.781 121.236 120.400 0.091 0.000 2.144 175 K HA 0.617 4.938 4.320 0.001 0.000 0.270 175 K C -0.954 175.721 176.600 0.125 0.000 1.005 175 K CA -0.349 56.019 56.287 0.136 0.000 0.932 175 K CB 1.765 34.349 32.500 0.141 0.000 1.021 175 K HN 0.376 nan 8.250 nan 0.000 0.462 176 V N 2.347 122.347 119.914 0.142 0.000 2.524 176 V HA 0.133 4.253 4.120 0.001 0.000 0.297 176 V C -0.791 175.257 176.094 -0.076 0.000 1.035 176 V CA -0.782 61.549 62.300 0.052 0.000 0.867 176 V CB 1.606 33.479 31.823 0.084 0.000 1.004 176 V HN 0.762 nan 8.190 nan 0.000 0.426 177 E N 5.258 125.380 120.200 -0.130 0.000 2.115 177 E HA 0.571 4.922 4.350 0.001 0.000 0.282 177 E C -1.386 174.976 176.600 -0.396 0.000 0.987 177 E CA -0.481 55.674 56.400 -0.408 0.000 0.797 177 E CB 0.966 30.543 29.700 -0.207 0.000 1.086 177 E HN 0.616 nan 8.360 nan 0.000 0.397 178 L N 3.772 124.668 121.223 -0.545 0.000 2.319 178 L HA 0.433 4.774 4.340 0.001 0.000 0.281 178 L C -0.411 176.267 176.870 -0.320 0.000 1.005 178 L CA -0.554 54.063 54.840 -0.371 0.000 0.828 178 L CB 1.703 43.526 42.059 -0.393 0.000 1.227 178 L HN 0.452 nan 8.230 nan 0.000 0.415 179 S N -0.729 114.848 115.700 -0.204 0.000 2.715 179 S HA 0.371 4.841 4.470 0.001 0.000 0.307 179 S C 0.995 175.545 174.600 -0.084 0.000 1.119 179 S CA -0.347 57.773 58.200 -0.134 0.000 0.937 179 S CB 1.966 65.100 63.200 -0.111 0.000 1.150 179 S HN 0.742 nan 8.310 nan 0.000 0.521 180 T N -1.230 113.291 114.554 -0.056 0.000 2.951 180 T HA -0.054 4.296 4.350 0.001 0.000 0.268 180 T C 0.518 175.194 174.700 -0.039 0.000 1.073 180 T CA 1.403 63.476 62.100 -0.046 0.000 1.134 180 T CB -0.566 68.279 68.868 -0.038 0.000 0.884 180 T HN 0.486 nan 8.240 nan 0.000 0.479 181 D N 1.472 121.850 120.400 -0.036 0.000 2.277 181 D HA 0.038 4.678 4.640 0.001 0.000 0.208 181 D C 1.901 178.181 176.300 -0.033 0.000 0.962 181 D CA 0.406 54.389 54.000 -0.028 0.000 0.865 181 D CB -0.459 40.329 40.800 -0.020 0.000 0.939 181 D HN 0.290 nan 8.370 nan 0.000 0.510 182 N N 0.095 118.766 118.700 -0.048 0.000 2.309 182 N HA 0.001 4.742 4.740 0.001 0.000 0.182 182 N C 1.321 176.807 175.510 -0.040 0.000 1.018 182 N CA 1.362 54.381 53.050 -0.051 0.000 0.876 182 N CB -0.020 38.420 38.487 -0.079 0.000 0.972 182 N HN 0.245 nan 8.380 nan 0.000 0.434 183 G N -1.220 107.557 108.800 -0.038 0.000 2.137 183 G HA2 -0.289 3.671 3.960 0.001 0.000 0.237 183 G HA3 -0.289 3.671 3.960 0.001 0.000 0.237 183 G C 0.893 175.774 174.900 -0.032 0.000 1.002 183 G CA 1.130 46.212 45.100 -0.030 0.000 0.702 183 G HN 0.501 nan 8.290 nan 0.000 0.515 184 T N -3.359 111.168 114.554 -0.044 0.000 3.038 184 T HA 0.576 4.927 4.350 0.001 0.000 0.244 184 T C 0.638 175.311 174.700 -0.045 0.000 1.016 184 T CA 0.329 62.403 62.100 -0.043 0.000 1.098 184 T CB 0.532 69.361 68.868 -0.065 0.000 0.954 184 T HN 0.276 nan 8.240 nan 0.000 0.469 185 L N 2.136 123.323 121.223 -0.060 0.000 2.282 185 L HA 0.539 4.880 4.340 0.001 0.000 0.288 185 L C 1.007 177.843 176.870 -0.057 0.000 1.033 185 L CA -0.815 53.987 54.840 -0.063 0.000 0.807 185 L CB 1.320 43.335 42.059 -0.073 0.000 1.209 185 L HN 0.156 nan 8.230 nan 0.000 0.423 186 L N 1.254 122.442 121.223 -0.059 0.000 2.044 186 L HA 0.056 4.396 4.340 0.001 0.000 0.205 186 L C 0.478 177.311 176.870 -0.062 0.000 1.075 186 L CA 1.058 55.865 54.840 -0.054 0.000 0.747 186 L CB -0.007 42.021 42.059 -0.052 0.000 0.903 186 L HN 0.589 nan 8.230 nan 0.000 0.435 187 E N -1.272 118.878 120.200 -0.083 0.000 2.352 187 E HA 0.628 4.979 4.350 0.001 0.000 0.280 187 E C -1.559 174.959 176.600 -0.138 0.000 0.930 187 E CA -0.379 55.964 56.400 -0.096 0.000 0.765 187 E CB 2.732 32.377 29.700 -0.091 0.000 1.219 187 E HN 0.053 nan 8.360 nan 0.000 0.434 188 A N 1.525 124.256 122.820 -0.149 0.000 2.437 188 A HA 0.697 5.017 4.320 0.001 0.000 0.293 188 A C -1.128 176.278 177.584 -0.297 0.000 1.038 188 A CA -0.608 51.279 52.037 -0.250 0.000 0.708 188 A CB 1.461 20.398 19.000 -0.104 0.000 1.251 188 A HN 0.501 nan 8.150 nan 0.000 0.409 189 S N 0.879 116.265 115.700 -0.523 0.000 2.543 189 S HA 0.955 5.426 4.470 0.001 0.000 0.271 189 S C -0.252 174.024 174.600 -0.540 0.000 1.148 189 S CA -0.094 57.878 58.200 -0.380 0.000 0.914 189 S CB 1.253 64.338 63.200 -0.192 0.000 1.096 189 S HN 2.669 nan 8.310 nan 0.000 0.471 190 G N 0.582 109.243 108.800 -0.231 0.000 2.359 190 G HA2 0.620 4.581 3.960 0.001 0.000 0.293 190 G HA3 0.620 4.581 3.960 0.001 0.000 0.293 190 G C -0.473 174.614 174.900 0.311 0.000 1.300 190 G CA -0.280 44.823 45.100 0.006 0.000 0.888 190 G HN 1.564 nan 8.290 nan 0.000 0.541 191 A N -0.614 122.367 122.820 0.268 0.000 2.386 191 A HA 0.538 4.859 4.320 0.001 0.000 0.246 191 A C 0.108 177.797 177.584 0.175 0.000 1.089 191 A CA 0.116 52.261 52.037 0.181 0.000 0.790 191 A CB 0.130 19.185 19.000 0.092 0.000 1.042 191 A HN 0.508 nan 8.150 nan 0.000 0.497 192 D N 1.352 121.813 120.400 0.101 0.000 2.688 192 D HA 0.296 4.937 4.640 0.001 0.000 0.228 192 D C 0.468 176.794 176.300 0.043 0.000 1.116 192 D CA 0.215 54.256 54.000 0.068 0.000 1.023 192 D CB -0.567 40.281 40.800 0.081 0.000 1.100 192 D HN 0.379 nan 8.370 nan 0.000 0.487 193 V N -1.122 118.777 119.914 -0.025 0.000 2.997 193 V HA 0.798 4.919 4.120 0.001 0.000 0.311 193 V C 0.332 176.517 176.094 0.151 0.000 1.066 193 V CA -0.906 61.380 62.300 -0.023 0.000 1.039 193 V CB 1.804 33.514 31.823 -0.188 0.000 1.081 193 V HN 0.277 nan 8.190 nan 0.000 0.467 194 S N 0.619 116.443 115.700 0.207 0.000 2.572 194 S HA 0.788 5.259 4.470 0.001 0.000 0.274 194 S C -0.674 174.081 174.600 0.259 0.000 1.150 194 S CA -0.210 58.182 58.200 0.319 0.000 0.944 194 S CB 1.296 64.595 63.200 0.164 0.000 1.071 194 S HN 1.616 nan 8.310 nan 0.000 0.479 195 S N 1.273 117.158 115.700 0.308 0.000 2.615 195 S HA 0.890 5.361 4.470 0.001 0.000 0.269 195 S C -1.426 173.132 174.600 -0.071 0.000 1.161 195 S CA -0.195 58.056 58.200 0.085 0.000 0.817 195 S CB 1.403 64.680 63.200 0.128 0.000 1.131 195 S HN 1.779 nan 8.310 nan 0.000 0.467 196 S N 1.172 116.657 115.700 -0.359 0.000 2.541 196 S HA 0.850 5.321 4.470 0.001 0.000 0.280 196 S C -1.841 172.451 174.600 -0.514 0.000 1.112 196 S CA -0.558 57.479 58.200 -0.272 0.000 0.925 196 S CB 1.088 64.237 63.200 -0.084 0.000 1.067 196 S HN 0.660 nan 8.310 nan 0.000 0.479 197 Y N 0.207 120.570 120.300 0.105 0.000 2.553 197 Y HA 0.691 5.243 4.550 0.003 0.000 0.347 197 Y C 1.080 177.061 175.900 0.136 0.000 1.019 197 Y CA -0.683 57.499 58.100 0.137 0.000 1.032 197 Y CB 1.559 40.101 38.460 0.137 0.000 1.284 197 Y HN 1.055 nan 8.280 nan 0.000 0.466 201 Y N 0.690 121.096 120.300 0.177 0.000 2.220 201 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 201 Y C 2.313 178.387 175.900 0.290 0.000 1.129 201 Y CA 1.097 59.404 58.100 0.345 0.000 1.161 201 Y CB 0.014 38.657 38.460 0.306 0.000 0.997 201 Y HN -0.040 nan 8.280 nan 0.000 0.522 202 V N 0.028 120.120 119.914 0.297 0.000 2.515 202 V HA -0.256 3.865 4.120 0.001 0.000 0.250 202 V C 2.456 178.617 176.094 0.112 0.000 1.058 202 V CA 1.393 63.809 62.300 0.194 0.000 1.064 202 V CB -1.282 30.596 31.823 0.091 0.000 0.675 202 V HN 0.458 nan 8.190 nan 0.000 0.461 203 A N 0.932 123.774 122.820 0.037 0.000 1.873 203 A HA -0.202 4.119 4.320 0.001 0.000 0.215 203 A C 2.081 179.644 177.584 -0.035 0.000 1.186 203 A CA 1.920 53.936 52.037 -0.036 0.000 0.616 203 A CB -0.660 18.299 19.000 -0.068 0.000 0.823 203 A HN 0.561 nan 8.150 nan 0.000 0.442 204 N N -0.448 118.230 118.700 -0.035 0.000 2.289 204 N HA -0.105 4.635 4.740 0.001 0.000 0.184 204 N C 1.566 176.978 175.510 -0.163 0.000 1.016 204 N CA 1.609 54.559 53.050 -0.167 0.000 0.872 204 N CB -0.740 37.487 38.487 -0.434 0.000 0.973 204 N HN 0.460 nan 8.380 nan 0.000 0.433 205 T N 0.128 114.654 114.554 -0.046 0.000 3.007 205 T HA -0.038 4.313 4.350 0.001 0.000 0.270 205 T C 1.622 176.211 174.700 -0.186 0.000 1.107 205 T CA 0.990 62.940 62.100 -0.251 0.000 1.118 205 T CB -0.189 68.637 68.868 -0.069 0.000 0.889 205 T HN 0.252 nan 8.240 nan 0.000 0.506 206 T N 1.625 116.173 114.554 -0.010 0.000 2.720 206 T HA -0.039 4.311 4.350 0.001 0.000 0.268 206 T C 1.216 175.901 174.700 -0.023 0.000 1.037 206 T CA 0.929 63.057 62.100 0.047 0.000 1.144 206 T CB -0.106 68.760 68.868 -0.004 0.000 0.864 206 T HN 0.375 nan 8.240 nan 0.000 0.444 210 R N 0.348 120.760 120.500 -0.147 0.000 2.310 210 R HA 0.308 4.649 4.340 0.001 0.000 0.202 210 R C 1.370 177.614 176.300 -0.093 0.000 0.933 210 R CA 0.817 56.777 56.100 -0.235 0.000 1.054 210 R CB 0.858 30.758 30.300 -0.666 0.000 0.985 210 R HN 0.237 nan 8.270 nan 0.000 0.489 211 A N 0.161 122.982 122.820 0.002 0.000 2.070 211 A HA 0.129 4.449 4.320 0.001 0.000 0.202 211 A C 0.887 178.545 177.584 0.122 0.000 1.277 211 A CA 0.205 52.296 52.037 0.090 0.000 0.872 211 A CB 0.458 19.522 19.000 0.108 0.000 0.933 211 A HN 0.222 nan 8.150 nan 0.000 0.475 212 S N -1.324 114.454 115.700 0.131 0.000 2.689 212 S HA 0.618 5.089 4.470 0.001 0.000 0.306 212 S C -0.241 174.439 174.600 0.134 0.000 1.104 212 S CA -0.185 58.116 58.200 0.169 0.000 0.973 212 S CB 1.885 65.249 63.200 0.274 0.000 1.121 212 S HN 0.039 nan 8.310 nan 0.000 0.523 213 D N 0.603 121.071 120.400 0.113 0.000 2.856 213 D HA 0.300 4.941 4.640 0.001 0.000 0.283 213 D C 0.762 177.104 176.300 0.071 0.000 1.051 213 D CA 0.560 54.608 54.000 0.079 0.000 0.965 213 D CB 0.487 41.321 40.800 0.056 0.000 1.201 213 D HN 0.472 nan 8.370 nan 0.000 0.474 217 L N 3.937 124.751 121.223 -0.682 0.000 2.287 217 L HA 0.535 4.875 4.340 0.001 0.000 0.287 217 L C -1.648 174.887 176.870 -0.558 0.000 1.022 217 L CA -0.403 54.142 54.840 -0.493 0.000 0.814 217 L CB 0.215 42.145 42.059 -0.214 0.000 1.217 217 L HN 0.625 nan 8.230 nan 0.000 0.420 218 Y N 6.387 126.532 120.300 -0.258 0.000 2.391 218 Y HA 0.585 5.133 4.550 -0.003 0.000 0.341 218 Y C -0.020 175.829 175.900 -0.085 0.000 0.965 218 Y CA -0.669 57.220 58.100 -0.353 0.000 1.067 218 Y CB 1.828 39.552 38.460 -1.226 0.000 1.199 218 Y HN 0.576 nan 8.280 nan 0.000 0.450 219 F N -0.175 119.903 119.950 0.214 0.000 2.831 219 F HA 1.007 5.534 4.527 -0.001 0.000 0.318 219 F C -0.675 175.420 175.800 0.491 0.000 1.174 219 F CA -1.093 57.130 58.000 0.371 0.000 0.918 219 F CB 1.624 40.797 39.000 0.288 0.000 1.364 219 F HN 0.662 nan 8.300 nan 0.000 0.475 220 G N 0.073 108.979 108.800 0.177 0.000 2.523 220 G HA2 0.432 4.393 3.960 0.001 0.000 0.291 220 G HA3 0.432 4.393 3.960 0.001 0.000 0.291 220 G C -1.918 173.068 174.900 0.145 0.000 1.450 220 G CA -0.927 44.142 45.100 -0.052 0.000 0.790 220 G HN 0.747 nan 8.290 nan 0.000 0.496 221 S N 0.686 116.423 115.700 0.061 0.000 2.571 221 S HA 0.241 4.711 4.470 0.001 0.000 0.297 221 S C 0.859 175.509 174.600 0.083 0.000 1.234 221 S CA 0.842 59.093 58.200 0.085 0.000 1.120 221 S CB 0.845 64.073 63.200 0.045 0.000 0.923 221 S HN 1.047 nan 8.310 nan 0.000 0.504 222 Q N 0.446 120.297 119.800 0.086 0.000 2.494 222 Q HA -0.219 4.122 4.340 0.001 0.000 0.266 222 Q C -0.484 175.582 176.000 0.109 0.000 1.053 222 Q CA 1.241 57.086 55.803 0.069 0.000 1.029 222 Q CB -1.962 26.799 28.738 0.039 0.000 1.423 222 Q HN 0.856 nan 8.270 nan 0.000 0.516 223 I N -4.866 115.820 120.570 0.193 0.000 2.934 223 I HA 0.868 5.039 4.170 0.001 0.000 0.306 223 I C -2.332 174.057 176.117 0.453 0.000 1.110 223 I CA -3.067 58.376 61.300 0.239 0.000 1.019 223 I CB 2.323 40.412 38.000 0.149 0.000 1.227 223 I HN -0.241 nan 8.210 nan 0.000 0.434 224 P HA 0.099 nan 4.420 nan 0.000 0.270 224 P C -0.899 176.689 177.300 0.480 0.000 1.227 224 P CA -0.220 63.193 63.100 0.522 0.000 0.788 224 P CB 0.497 32.457 31.700 0.432 0.000 0.926 225 L N 1.897 123.150 121.223 0.050 0.000 2.259 225 L HA 0.259 4.600 4.340 0.001 0.000 0.288 225 L C 0.423 177.194 176.870 -0.166 0.000 1.051 225 L CA -0.621 54.047 54.840 -0.287 0.000 0.824 225 L CB 0.028 41.486 42.059 -1.002 0.000 1.206 225 L HN 0.288 nan 8.230 nan 0.000 0.429 226 K N 5.742 125.977 120.400 -0.275 0.000 2.258 226 K HA 0.410 4.731 4.320 0.001 0.000 0.284 226 K C -1.221 175.165 176.600 -0.357 0.000 1.051 226 K CA -0.495 55.498 56.287 -0.491 0.000 0.923 226 K CB 0.749 32.718 32.500 -0.885 0.000 1.046 226 K HN 0.595 nan 8.250 nan 0.000 0.474 227 L N 4.956 125.999 121.223 -0.299 0.000 2.298 227 L HA 0.411 4.752 4.340 0.001 0.000 0.284 227 L C 0.209 176.904 176.870 -0.291 0.000 1.013 227 L CA -0.734 53.890 54.840 -0.360 0.000 0.824 227 L CB 1.431 43.364 42.059 -0.209 0.000 1.221 227 L HN 0.395 nan 8.230 nan 0.000 0.418 228 R N 3.705 123.961 120.500 -0.406 0.000 2.332 228 R HA 0.336 4.677 4.340 0.001 0.000 0.306 228 R C -1.322 174.839 176.300 -0.232 0.000 1.117 228 R CA -0.605 55.382 56.100 -0.189 0.000 1.108 228 R CB 0.399 30.658 30.300 -0.069 0.000 1.126 228 R HN 0.316 nan 8.270 nan 0.000 0.548 229 F N 2.824 122.819 119.950 0.074 0.000 2.434 229 F HA 0.244 4.768 4.527 -0.005 0.000 0.358 229 F C 1.390 177.257 175.800 0.112 0.000 1.136 229 F CA -0.080 57.970 58.000 0.084 0.000 1.157 229 F CB 0.694 39.789 39.000 0.157 0.000 1.167 229 F HN -0.025 nan 8.300 nan 0.000 0.539 230 K N 5.591 126.100 120.400 0.182 0.000 2.228 230 K HA 0.237 4.557 4.320 0.001 0.000 0.284 230 K C -0.362 176.339 176.600 0.168 0.000 1.088 230 K CA -0.153 56.228 56.287 0.158 0.000 0.941 230 K CB 0.112 32.663 32.500 0.084 0.000 1.158 230 K HN 0.610 nan 8.250 nan 0.000 0.438 231 L N 5.577 126.907 121.223 0.178 0.000 2.417 231 L HA 0.240 4.580 4.340 0.001 0.000 0.268 231 L C -1.872 175.083 176.870 0.142 0.000 1.158 231 L CA -2.215 52.716 54.840 0.151 0.000 0.819 231 L CB 0.275 42.381 42.059 0.078 0.000 1.112 231 L HN 0.409 nan 8.230 nan 0.000 0.458 232 P HA -0.117 nan 4.420 nan 0.000 0.264 232 P C -0.887 176.497 177.300 0.140 0.000 1.173 232 P CA 0.352 63.528 63.100 0.126 0.000 0.761 232 P CB 0.190 31.951 31.700 0.102 0.000 0.794 233 Q N 1.640 121.488 119.800 0.079 0.000 2.447 233 Q HA -0.223 4.118 4.340 0.001 0.000 0.316 233 Q C 0.404 176.447 176.000 0.072 0.000 1.448 233 Q CA 0.948 56.787 55.803 0.059 0.000 0.804 233 Q CB -2.306 26.452 28.738 0.034 0.000 1.107 233 Q HN 0.740 nan 8.270 nan 0.000 0.373 234 E N -2.413 117.841 120.200 0.090 0.000 2.971 234 E HA -0.239 4.112 4.350 0.001 0.000 0.271 234 E C 0.380 177.083 176.600 0.173 0.000 1.053 234 E CA 1.476 57.952 56.400 0.126 0.000 0.817 234 E CB -0.769 29.003 29.700 0.120 0.000 1.410 234 E HN 0.724 nan 8.360 nan 0.000 0.445 235 G N -0.661 108.207 108.800 0.114 0.000 2.461 235 G HA2 0.578 4.539 3.960 0.001 0.000 0.329 235 G HA3 0.578 4.539 3.960 0.001 0.000 0.329 235 G C -0.808 174.169 174.900 0.128 0.000 1.170 235 G CA -0.192 44.924 45.100 0.027 0.000 0.935 235 G HN 0.313 nan 8.290 nan 0.000 0.492 236 Y N -2.081 118.286 120.300 0.113 0.000 2.588 236 Y HA 0.750 5.300 4.550 0.001 0.000 0.343 236 Y C -0.048 175.923 175.900 0.117 0.000 1.065 236 Y CA -1.975 56.197 58.100 0.121 0.000 1.038 236 Y CB 1.541 40.070 38.460 0.115 0.000 1.297 236 Y HN 0.752 nan 8.280 nan 0.000 0.467 237 G N 1.769 110.827 108.800 0.429 0.000 3.114 237 G HA2 0.387 4.348 3.960 0.001 0.000 0.320 237 G HA3 0.387 4.348 3.960 0.001 0.000 0.320 237 G C -1.625 173.495 174.900 0.367 0.000 1.453 237 G CA -0.624 44.686 45.100 0.350 0.000 1.084 237 G HN 0.529 nan 8.290 nan 0.000 0.516 238 D N 1.331 121.832 120.400 0.168 0.000 2.312 238 D HA 0.371 5.011 4.640 0.001 0.000 0.252 238 D C -0.612 175.531 176.300 -0.263 0.000 1.150 238 D CA 0.342 54.329 54.000 -0.023 0.000 0.870 238 D CB 1.339 42.134 40.800 -0.009 0.000 1.153 238 D HN 0.208 nan 8.370 nan 0.000 0.457 239 F N 2.427 122.381 119.950 0.007 0.000 2.532 239 F HA 0.226 4.752 4.527 -0.001 0.000 0.365 239 F C -0.513 175.220 175.800 -0.111 0.000 1.112 239 F CA -0.999 57.025 58.000 0.041 0.000 1.082 239 F CB 0.672 39.760 39.000 0.146 0.000 1.319 239 F HN 0.171 nan 8.300 nan 0.000 0.457 240 Y N 4.255 124.630 120.300 0.125 0.000 2.365 240 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 240 Y C 0.193 176.142 175.900 0.082 0.000 1.016 240 Y CA -1.140 57.013 58.100 0.087 0.000 1.196 240 Y CB 0.730 39.224 38.460 0.056 0.000 1.167 240 Y HN 0.455 nan 8.280 nan 0.000 0.509 241 I N 1.575 122.246 120.570 0.169 0.000 2.436 241 I HA 0.855 5.025 4.170 0.001 0.000 0.289 241 I C -0.229 176.037 176.117 0.248 0.000 1.010 241 I CA -0.834 60.545 61.300 0.132 0.000 1.098 241 I CB 1.182 39.251 38.000 0.114 0.000 1.266 241 I HN 0.589 nan 8.210 nan 0.000 0.434 242 A N 8.569 131.527 122.820 0.230 0.000 2.483 242 A HA 0.584 4.904 4.320 0.001 0.000 0.238 242 A C -2.245 175.587 177.584 0.414 0.000 1.070 242 A CA -0.767 51.440 52.037 0.283 0.000 0.770 242 A CB -0.754 18.336 19.000 0.150 0.000 1.008 242 A HN 0.724 nan 8.150 nan 0.000 0.497 243 P HA 0.312 nan 4.420 nan 0.000 0.307 243 P C -0.305 177.003 177.300 0.014 0.000 1.306 243 P CA -0.250 62.862 63.100 0.019 0.000 0.742 243 P CB 0.697 32.379 31.700 -0.030 0.000 1.349 244 R N 0.000 120.455 120.500 -0.075 0.000 2.786 244 R HA 0.000 4.341 4.340 0.001 0.000 0.208 244 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 244 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535