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 3iwp_1_H DATA FIRST_RESID 25 DATA SEQUENCE GFLMEVcVDS VESAVNAERG GADRIELcSG LSEGGTTPSM GVLQVVKQSV DATA SEQUENCE QIPVFVMIRP RGGDFLYSDR EIEVMKADIR LAKLYGADGL VFGALTEDGH DATA SEQUENCE IDKELCMSLM AICRPLPVTF HRAFDMVHDP MAALETLLTL GFERVLTSGC DATA SEQUENCE DSSALEGLPL IKRLIEQAKG RIVVMPGGGI TDRNLQRILE GSGATEFHCS DATA SEQUENCE ARSTRDSGMK FRNSSVXXXX XXXXXXXSLK VTDVTKVRTL NAIAKNI 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G C 0.000 174.711 174.900 -0.316 0.000 0.946 25 G CA 0.000 44.955 45.100 -0.242 0.000 0.502 26 F N 0.148 120.143 119.950 0.074 0.000 2.450 26 F HA 0.643 5.170 4.527 -0.000 0.000 0.332 26 F C 0.395 176.256 175.800 0.103 0.000 1.093 26 F CA -0.693 57.379 58.000 0.121 0.000 1.003 26 F CB 2.209 41.332 39.000 0.205 0.000 1.151 26 F HN 0.249 nan 8.300 nan 0.000 0.474 27 L N 4.890 126.269 121.223 0.260 0.000 2.260 27 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 27 L C -0.465 176.279 176.870 -0.209 0.000 1.057 27 L CA -0.291 54.569 54.840 0.032 0.000 0.811 27 L CB 0.693 42.749 42.059 -0.004 0.000 1.184 27 L HN 0.689 nan 8.230 nan 0.000 0.429 28 M N 5.175 124.584 119.600 -0.318 0.000 2.318 28 M HA 0.380 4.860 4.480 -0.000 0.000 0.347 28 M C -0.807 175.180 176.300 -0.523 0.000 1.175 28 M CA -0.234 54.620 55.300 -0.744 0.000 1.075 28 M CB 1.353 33.713 32.600 -0.400 0.000 1.614 28 M HN 0.599 nan 8.290 nan 0.000 0.456 29 E N 3.181 123.006 120.200 -0.625 0.000 2.293 29 E HA 0.645 4.995 4.350 -0.000 0.000 0.270 29 E C -2.086 174.244 176.600 -0.451 0.000 0.879 29 E CA -0.846 55.283 56.400 -0.452 0.000 0.756 29 E CB 2.341 31.777 29.700 -0.441 0.000 1.208 29 E HN 0.579 nan 8.360 nan 0.000 0.428 30 V N 3.138 122.848 119.914 -0.341 0.000 2.623 30 V HA 0.238 4.358 4.120 -0.000 0.000 0.304 30 V C -0.214 175.765 176.094 -0.192 0.000 1.054 30 V CA -1.039 61.104 62.300 -0.261 0.000 0.882 30 V CB 1.496 33.238 31.823 -0.135 0.000 1.002 30 V HN 0.871 nan 8.190 nan 0.000 0.424 31 c N 5.054 123.559 118.600 -0.158 0.000 2.632 31 c HA 0.533 5.103 4.570 -0.000 0.000 0.415 31 c C 0.422 174.517 174.090 0.007 0.000 1.332 31 c CA 0.052 56.376 56.329 -0.008 0.000 1.874 31 c CB -0.011 42.561 42.510 0.103 0.000 2.596 31 c HN 0.683 nan 8.230 nan 0.000 0.590 32 V N 6.148 126.076 119.914 0.024 0.000 2.656 32 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 32 V C 0.580 176.693 176.094 0.033 0.000 1.051 32 V CA -0.220 62.093 62.300 0.022 0.000 0.893 32 V CB 1.960 33.793 31.823 0.015 0.000 0.999 32 V HN 0.953 nan 8.190 nan 0.000 0.426 33 D N 1.863 122.279 120.400 0.028 0.000 2.379 33 D HA 0.047 4.687 4.640 -0.000 0.000 0.218 33 D C 0.757 177.069 176.300 0.021 0.000 1.006 33 D CA 0.789 54.805 54.000 0.028 0.000 0.893 33 D CB 1.014 41.830 40.800 0.026 0.000 1.019 33 D HN 0.593 nan 8.370 nan 0.000 0.503 34 S N -0.722 114.988 115.700 0.017 0.000 2.810 34 S HA 0.453 4.923 4.470 -0.000 0.000 0.315 34 S C 1.067 175.674 174.600 0.012 0.000 1.138 34 S CA -0.456 57.752 58.200 0.013 0.000 0.889 34 S CB 1.593 64.800 63.200 0.011 0.000 1.236 34 S HN -0.135 nan 8.310 nan 0.000 0.548 35 V N 1.346 121.266 119.914 0.010 0.000 2.323 35 V HA -0.073 4.047 4.120 -0.000 0.000 0.244 35 V C 2.515 178.615 176.094 0.010 0.000 1.041 35 V CA 2.214 64.520 62.300 0.010 0.000 1.025 35 V CB -1.375 30.453 31.823 0.008 0.000 0.656 35 V HN 0.904 nan 8.190 nan 0.000 0.451 36 E N 0.479 120.684 120.200 0.009 0.000 2.130 36 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 36 E C 2.291 178.895 176.600 0.008 0.000 0.998 36 E CA 1.655 58.059 56.400 0.008 0.000 0.806 36 E CB -0.408 29.297 29.700 0.008 0.000 0.738 36 E HN 0.539 nan 8.360 nan 0.000 0.459 37 S N -0.910 114.795 115.700 0.009 0.000 2.522 37 S HA 0.123 4.593 4.470 -0.000 0.000 0.227 37 S C 1.739 176.342 174.600 0.006 0.000 0.986 37 S CA 0.655 58.860 58.200 0.008 0.000 0.929 37 S CB 0.028 63.234 63.200 0.010 0.000 0.769 37 S HN 0.315 nan 8.310 nan 0.000 0.529 38 A N 0.506 123.331 122.820 0.008 0.000 1.924 38 A HA 0.282 4.602 4.320 -0.000 0.000 0.211 38 A C 2.153 179.740 177.584 0.006 0.000 1.198 38 A CA 0.826 52.867 52.037 0.007 0.000 0.657 38 A CB -0.689 18.320 19.000 0.014 0.000 0.852 38 A HN 0.383 nan 8.150 nan 0.000 0.454 39 V N 1.414 121.332 119.914 0.008 0.000 2.237 39 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 39 V C 2.246 178.343 176.094 0.006 0.000 1.046 39 V CA 2.175 64.480 62.300 0.007 0.000 1.007 39 V CB -0.976 30.852 31.823 0.008 0.000 0.638 39 V HN 0.532 nan 8.190 nan 0.000 0.445 40 N N 0.366 119.070 118.700 0.006 0.000 2.192 40 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 40 N C 1.765 177.277 175.510 0.003 0.000 1.013 40 N CA 1.722 54.775 53.050 0.006 0.000 0.863 40 N CB -0.401 38.090 38.487 0.006 0.000 0.990 40 N HN 0.549 nan 8.380 nan 0.000 0.430 41 A N 0.986 123.805 122.820 -0.001 0.000 1.854 41 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 41 A C 2.182 179.761 177.584 -0.009 0.000 1.192 41 A CA 1.349 53.382 52.037 -0.008 0.000 0.611 41 A CB -0.579 18.410 19.000 -0.017 0.000 0.832 41 A HN 0.351 nan 8.150 nan 0.000 0.442 42 E N -0.432 119.765 120.200 -0.005 0.000 2.077 42 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 42 E C 2.304 178.905 176.600 0.002 0.000 0.989 42 E CA 1.075 57.473 56.400 -0.003 0.000 0.800 42 E CB -0.171 29.531 29.700 0.002 0.000 0.746 42 E HN 0.501 nan 8.360 nan 0.000 0.452 43 R N -0.236 120.266 120.500 0.004 0.000 2.120 43 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 43 R C 2.201 178.506 176.300 0.008 0.000 1.123 43 R CA 1.282 57.386 56.100 0.007 0.000 0.975 43 R CB -0.360 29.945 30.300 0.007 0.000 0.866 43 R HN 0.249 nan 8.270 nan 0.000 0.446 44 G N -0.978 107.827 108.800 0.008 0.000 2.484 44 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.218 44 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.218 44 G C 0.763 175.672 174.900 0.015 0.000 1.130 44 G CA 0.689 45.797 45.100 0.012 0.000 0.784 44 G HN 0.549 nan 8.290 nan 0.000 0.543 45 G N -1.331 107.474 108.800 0.009 0.000 2.186 45 G HA2 0.281 4.241 3.960 -0.000 0.000 0.130 45 G HA3 0.281 4.241 3.960 -0.000 0.000 0.130 45 G C 0.249 175.150 174.900 0.001 0.000 1.031 45 G CA 0.037 45.143 45.100 0.010 0.000 0.697 45 G HN 1.133 nan 8.290 nan 0.000 0.494 46 A N -0.415 122.395 122.820 -0.016 0.000 2.425 46 A HA 0.610 4.930 4.320 -0.000 0.000 0.242 46 A C 0.917 178.471 177.584 -0.049 0.000 1.077 46 A CA 0.899 52.907 52.037 -0.048 0.000 0.781 46 A CB 0.435 19.398 19.000 -0.062 0.000 1.020 46 A HN 0.217 nan 8.150 nan 0.000 0.494 47 D N -0.747 119.604 120.400 -0.082 0.000 2.389 47 D HA 0.223 4.863 4.640 -0.000 0.000 0.206 47 D C 0.543 176.793 176.300 -0.084 0.000 1.055 47 D CA 0.709 54.667 54.000 -0.070 0.000 0.856 47 D CB 0.325 41.083 40.800 -0.070 0.000 0.957 47 D HN 0.518 nan 8.370 nan 0.000 0.509 48 R N 0.461 120.888 120.500 -0.122 0.000 2.536 48 R HA 0.310 4.650 4.340 -0.000 0.000 0.269 48 R C -1.982 174.245 176.300 -0.121 0.000 1.113 48 R CA -0.544 55.477 56.100 -0.131 0.000 0.948 48 R CB 1.059 31.206 30.300 -0.254 0.000 1.237 48 R HN -0.195 nan 8.270 nan 0.000 0.441 49 I N 3.102 123.648 120.570 -0.039 0.000 2.339 49 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 49 I C -0.076 176.064 176.117 0.039 0.000 0.994 49 I CA -0.387 60.905 61.300 -0.014 0.000 1.191 49 I CB 1.524 39.535 38.000 0.018 0.000 1.343 49 I HN 0.684 nan 8.210 nan 0.000 0.458 50 E N 6.562 126.768 120.200 0.011 0.000 2.156 50 E HA 0.424 4.774 4.350 -0.000 0.000 0.279 50 E C -1.209 175.443 176.600 0.087 0.000 0.965 50 E CA -0.654 55.797 56.400 0.085 0.000 0.789 50 E CB 1.398 31.141 29.700 0.072 0.000 1.098 50 E HN 0.472 nan 8.360 nan 0.000 0.397 51 L N 5.424 126.714 121.223 0.112 0.000 2.259 51 L HA 0.309 4.649 4.340 -0.000 0.000 0.288 51 L C -0.878 176.050 176.870 0.097 0.000 1.051 51 L CA -0.684 54.209 54.840 0.088 0.000 0.824 51 L CB 0.424 42.529 42.059 0.077 0.000 1.206 51 L HN 0.702 nan 8.230 nan 0.000 0.429 52 c N 1.309 119.961 118.600 0.088 0.000 3.188 52 c HA 0.316 4.886 4.570 -0.000 0.000 0.230 52 c C 0.796 174.930 174.090 0.073 0.000 1.239 52 c CA -1.276 55.111 56.329 0.096 0.000 1.494 52 c CB -0.822 41.758 42.510 0.117 0.000 1.798 52 c HN 0.783 nan 8.230 nan 0.000 0.458 53 S N 0.676 116.413 115.700 0.062 0.000 2.579 53 S HA 0.530 5.000 4.470 -0.000 0.000 0.275 53 S C 0.905 175.534 174.600 0.047 0.000 1.345 53 S CA 0.917 59.145 58.200 0.046 0.000 1.031 53 S CB 0.705 63.926 63.200 0.036 0.000 0.892 53 S HN 2.414 nan 8.310 nan 0.000 0.529 54 G N 2.045 110.867 108.800 0.037 0.000 2.353 54 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.294 54 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.294 54 G C 0.247 175.170 174.900 0.038 0.000 1.077 54 G CA 0.215 45.336 45.100 0.034 0.000 1.098 54 G HN 0.826 nan 8.290 nan 0.000 0.511 55 L N 0.192 121.438 121.223 0.038 0.000 2.083 55 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 55 L C 3.019 179.908 176.870 0.031 0.000 1.083 55 L CA 1.844 56.709 54.840 0.041 0.000 0.752 55 L CB -0.551 41.532 42.059 0.041 0.000 0.899 55 L HN 0.476 nan 8.230 nan 0.000 0.433 56 S N -0.004 115.710 115.700 0.023 0.000 2.390 56 S HA -0.306 4.164 4.470 -0.000 0.000 0.234 56 S C 1.609 176.215 174.600 0.011 0.000 1.063 56 S CA 1.907 60.115 58.200 0.014 0.000 1.108 56 S CB -0.407 62.799 63.200 0.010 0.000 0.975 56 S HN 0.514 nan 8.310 nan 0.000 0.442 57 E N 0.539 120.746 120.200 0.012 0.000 2.445 57 E HA 0.344 4.694 4.350 -0.000 0.000 0.189 57 E C 0.489 177.095 176.600 0.011 0.000 1.069 57 E CA 0.042 56.444 56.400 0.004 0.000 0.871 57 E CB 0.009 29.709 29.700 0.001 0.000 0.991 57 E HN 0.526 nan 8.360 nan 0.000 0.481 58 G N 1.085 109.899 108.800 0.024 0.000 3.316 58 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.445 58 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.445 58 G C 0.416 175.351 174.900 0.058 0.000 1.002 58 G CA -0.563 44.557 45.100 0.034 0.000 0.818 58 G HN 0.427 nan 8.290 nan 0.000 0.404 59 G N 1.884 110.725 108.800 0.068 0.000 2.886 59 G HA2 0.435 4.395 3.960 -0.000 0.000 0.276 59 G HA3 0.435 4.395 3.960 -0.000 0.000 0.276 59 G C 0.844 175.809 174.900 0.108 0.000 0.382 59 G CA 1.368 46.521 45.100 0.089 0.000 1.168 59 G HN 2.268 nan 8.290 nan 0.000 0.205 60 T N -0.627 113.984 114.554 0.094 0.000 2.927 60 T HA 0.645 4.995 4.350 -0.000 0.000 0.286 60 T C 0.424 175.179 174.700 0.092 0.000 1.040 60 T CA -0.543 61.618 62.100 0.102 0.000 1.010 60 T CB 1.368 70.283 68.868 0.079 0.000 1.177 60 T HN 0.545 nan 8.240 nan 0.000 0.546 61 T N 4.182 118.787 114.554 0.085 0.000 2.822 61 T HA 0.218 4.568 4.350 -0.000 0.000 0.288 61 T C -1.956 172.774 174.700 0.050 0.000 0.991 61 T CA -0.391 61.749 62.100 0.066 0.000 1.176 61 T CB -0.217 68.681 68.868 0.049 0.000 0.951 61 T HN 0.510 nan 8.240 nan 0.000 0.526 62 P HA 0.169 nan 4.420 nan 0.000 0.274 62 P C -0.200 177.107 177.300 0.011 0.000 1.256 62 P CA -0.619 62.500 63.100 0.032 0.000 0.795 62 P CB 0.532 32.254 31.700 0.037 0.000 1.038 63 S N 0.590 116.287 115.700 -0.005 0.000 2.584 63 S HA 0.192 4.662 4.470 -0.000 0.000 0.273 63 S C 1.411 175.975 174.600 -0.060 0.000 1.311 63 S CA -0.637 57.544 58.200 -0.032 0.000 1.034 63 S CB 0.285 63.465 63.200 -0.034 0.000 0.939 63 S HN 0.170 nan 8.310 nan 0.000 0.513 64 M N 2.714 122.241 119.600 -0.120 0.000 2.296 64 M HA 0.077 4.557 4.480 -0.000 0.000 0.265 64 M C 2.308 178.479 176.300 -0.215 0.000 1.064 64 M CA 1.267 56.435 55.300 -0.220 0.000 1.109 64 M CB -2.298 30.006 32.600 -0.494 0.000 1.396 64 M HN 0.963 nan 8.290 nan 0.000 0.430 65 G N 0.012 108.714 108.800 -0.164 0.000 2.469 65 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 65 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 65 G C 1.652 176.514 174.900 -0.064 0.000 1.150 65 G CA 1.214 46.248 45.100 -0.112 0.000 0.763 65 G HN 0.387 nan 8.290 nan 0.000 0.561 66 V N 0.728 120.615 119.914 -0.045 0.000 2.307 66 V HA -0.101 4.019 4.120 -0.000 0.000 0.245 66 V C 2.702 178.791 176.094 -0.008 0.000 1.045 66 V CA 1.409 63.699 62.300 -0.017 0.000 1.024 66 V CB -0.604 31.217 31.823 -0.004 0.000 0.651 66 V HN 0.362 nan 8.190 nan 0.000 0.449 67 L N -0.414 120.803 121.223 -0.011 0.000 1.971 67 L HA -0.334 4.006 4.340 -0.000 0.000 0.215 67 L C 2.842 179.727 176.870 0.025 0.000 1.072 67 L CA 2.090 56.940 54.840 0.017 0.000 0.758 67 L CB -0.355 41.722 42.059 0.032 0.000 0.889 67 L HN 0.420 nan 8.230 nan 0.000 0.433 68 Q N -1.065 118.737 119.800 0.003 0.000 2.014 68 Q HA -0.244 4.096 4.340 -0.000 0.000 0.207 68 Q C 2.049 178.062 176.000 0.020 0.000 0.993 68 Q CA 2.259 58.077 55.803 0.024 0.000 0.850 68 Q CB -0.262 28.473 28.738 -0.006 0.000 0.916 68 Q HN 0.456 nan 8.270 nan 0.000 0.417 69 V N 0.065 119.982 119.914 0.005 0.000 2.626 69 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 69 V C 2.150 178.252 176.094 0.014 0.000 1.067 69 V CA 1.077 63.381 62.300 0.008 0.000 1.081 69 V CB -0.406 31.418 31.823 0.000 0.000 0.686 69 V HN 0.166 nan 8.190 nan 0.000 0.468 70 V N -0.632 119.292 119.914 0.017 0.000 2.283 70 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 70 V C 2.613 178.723 176.094 0.027 0.000 1.039 70 V CA 1.543 63.856 62.300 0.022 0.000 1.016 70 V CB -0.571 31.268 31.823 0.026 0.000 0.650 70 V HN 0.377 nan 8.190 nan 0.000 0.449 71 K N 0.188 120.608 120.400 0.034 0.000 2.218 71 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 71 K C 1.993 178.611 176.600 0.030 0.000 1.046 71 K CA 1.394 57.703 56.287 0.037 0.000 0.933 71 K CB -0.344 32.184 32.500 0.047 0.000 0.728 71 K HN 0.588 nan 8.250 nan 0.000 0.454 72 Q N -0.522 119.294 119.800 0.026 0.000 2.444 72 Q HA 0.001 4.341 4.340 -0.000 0.000 0.206 72 Q C 0.981 176.992 176.000 0.018 0.000 0.948 72 Q CA 0.791 56.606 55.803 0.021 0.000 0.946 72 Q CB 0.385 29.135 28.738 0.020 0.000 1.027 72 Q HN 0.268 nan 8.270 nan 0.000 0.513 73 S N -1.760 113.951 115.700 0.018 0.000 2.728 73 S HA 0.202 4.672 4.470 -0.000 0.000 0.257 73 S C 0.177 174.786 174.600 0.016 0.000 1.060 73 S CA -0.426 57.783 58.200 0.015 0.000 1.126 73 S CB 0.570 63.778 63.200 0.014 0.000 1.099 73 S HN 0.097 nan 8.310 nan 0.000 0.617 74 V N -0.382 119.543 119.914 0.019 0.000 2.709 74 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 74 V C -0.017 176.090 176.094 0.023 0.000 1.062 74 V CA -0.745 61.567 62.300 0.020 0.000 0.901 74 V CB 1.855 33.691 31.823 0.021 0.000 1.003 74 V HN 0.117 nan 8.190 nan 0.000 0.425 75 Q N 3.021 122.833 119.800 0.020 0.000 2.384 75 Q HA 0.356 4.696 4.340 -0.000 0.000 0.207 75 Q C 0.784 176.800 176.000 0.027 0.000 0.904 75 Q CA 0.388 56.204 55.803 0.021 0.000 0.933 75 Q CB 0.627 29.375 28.738 0.016 0.000 1.077 75 Q HN 0.933 nan 8.270 nan 0.000 0.522 76 I N -0.274 120.312 120.570 0.026 0.000 2.696 76 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 76 I C -2.216 173.935 176.117 0.056 0.000 1.129 76 I CA -2.443 58.875 61.300 0.031 0.000 1.410 76 I CB 0.083 38.092 38.000 0.014 0.000 1.399 76 I HN -0.205 nan 8.210 nan 0.000 0.579 77 P HA 0.049 nan 4.420 nan 0.000 0.268 77 P C -0.691 176.734 177.300 0.208 0.000 1.205 77 P CA -0.067 63.127 63.100 0.157 0.000 0.771 77 P CB 1.053 32.897 31.700 0.239 0.000 0.858 78 V N 4.594 124.635 119.914 0.212 0.000 2.349 78 V HA 0.265 4.385 4.120 -0.000 0.000 0.284 78 V C -0.015 176.235 176.094 0.260 0.000 1.014 78 V CA -0.398 62.028 62.300 0.210 0.000 0.826 78 V CB 0.220 32.108 31.823 0.108 0.000 1.009 78 V HN 0.324 nan 8.190 nan 0.000 0.431 79 F N 3.531 123.495 119.950 0.025 0.000 2.379 79 F HA 0.607 5.134 4.527 -0.000 0.000 0.332 79 F C 0.334 176.164 175.800 0.049 0.000 1.096 79 F CA -0.695 57.329 58.000 0.039 0.000 1.105 79 F CB 1.732 40.757 39.000 0.042 0.000 1.189 79 F HN 0.149 nan 8.300 nan 0.000 0.515 80 V N 4.683 124.700 119.914 0.172 0.000 2.540 80 V HA 0.304 4.424 4.120 -0.000 0.000 0.302 80 V C 0.056 176.235 176.094 0.142 0.000 1.035 80 V CA -1.004 61.373 62.300 0.127 0.000 0.873 80 V CB 1.836 33.702 31.823 0.071 0.000 0.992 80 V HN 0.597 nan 8.190 nan 0.000 0.428 81 M N 5.490 125.176 119.600 0.143 0.000 2.219 81 M HA 0.337 4.817 4.480 -0.000 0.000 0.353 81 M C -0.706 175.671 176.300 0.129 0.000 1.304 81 M CA 0.036 55.430 55.300 0.156 0.000 1.115 81 M CB 0.814 33.509 32.600 0.159 0.000 1.664 81 M HN 0.349 nan 8.290 nan 0.000 0.459 82 I N 5.338 125.993 120.570 0.142 0.000 2.503 82 I HA 0.352 4.522 4.170 -0.000 0.000 0.277 82 I C -0.217 175.979 176.117 0.131 0.000 1.078 82 I CA -0.021 61.336 61.300 0.096 0.000 1.184 82 I CB -0.058 37.965 38.000 0.039 0.000 1.353 82 I HN 0.601 nan 8.210 nan 0.000 0.490 83 R N 6.510 127.102 120.500 0.153 0.000 2.502 83 R HA 0.350 4.690 4.340 -0.000 0.000 0.298 83 R C -1.854 174.535 176.300 0.149 0.000 1.018 83 R CA -1.251 54.980 56.100 0.218 0.000 0.899 83 R CB 2.864 33.349 30.300 0.309 0.000 1.181 83 R HN 0.117 nan 8.270 nan 0.000 0.444 84 P HA -0.102 nan 4.420 nan 0.000 0.222 84 P C -0.473 176.896 177.300 0.116 0.000 1.153 84 P CA 0.972 64.135 63.100 0.104 0.000 0.798 84 P CB 0.448 32.203 31.700 0.091 0.000 0.796 85 R N -2.145 118.449 120.500 0.157 0.000 2.734 85 R HA 0.664 5.004 4.340 -0.000 0.000 0.271 85 R C 0.033 176.365 176.300 0.053 0.000 1.021 85 R CA -0.873 55.279 56.100 0.087 0.000 0.893 85 R CB 0.238 30.574 30.300 0.060 0.000 1.244 85 R HN -0.171 nan 8.270 nan 0.000 0.464 86 G N -0.473 108.324 108.800 -0.005 0.000 2.653 86 G HA2 0.443 4.403 3.960 -0.000 0.000 0.265 86 G HA3 0.443 4.403 3.960 -0.000 0.000 0.265 86 G C 0.517 175.312 174.900 -0.175 0.000 1.237 86 G CA 0.051 45.114 45.100 -0.063 0.000 0.946 86 G HN 1.137 nan 8.290 nan 0.000 0.522 87 G N -0.024 108.627 108.800 -0.248 0.000 2.520 87 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.248 87 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.248 87 G C 0.193 174.697 174.900 -0.661 0.000 1.161 87 G CA 0.686 45.588 45.100 -0.331 0.000 0.946 87 G HN 1.349 nan 8.290 nan 0.000 0.565 88 D N 0.569 120.613 120.400 -0.594 0.000 2.398 88 D HA 0.509 5.149 4.640 -0.000 0.000 0.247 88 D C 0.555 176.211 176.300 -1.075 0.000 1.227 88 D CA -0.163 53.411 54.000 -0.710 0.000 0.980 88 D CB 0.415 40.997 40.800 -0.364 0.000 1.106 88 D HN 0.390 nan 8.370 nan 0.000 0.493 89 F N -1.460 118.317 119.950 -0.288 0.000 2.735 89 F HA 0.248 4.775 4.527 -0.000 0.000 0.308 89 F C 0.458 176.033 175.800 -0.375 0.000 1.112 89 F CA -0.743 57.025 58.000 -0.386 0.000 1.235 89 F CB 0.401 39.450 39.000 0.082 0.000 1.027 89 F HN 0.053 nan 8.300 nan 0.000 0.528 90 L N 1.732 122.798 121.223 -0.263 0.000 2.282 90 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 90 L C -1.040 175.711 176.870 -0.198 0.000 1.075 90 L CA -0.357 54.422 54.840 -0.101 0.000 0.839 90 L CB -0.156 41.878 42.059 -0.042 0.000 1.219 90 L HN 0.044 nan 8.230 nan 0.000 0.434 91 Y N 2.484 122.847 120.300 0.104 0.000 2.334 91 Y HA 0.393 4.943 4.550 0.000 0.000 0.328 91 Y C 0.948 176.882 175.900 0.057 0.000 1.130 91 Y CA -0.362 57.785 58.100 0.077 0.000 1.163 91 Y CB 1.565 40.082 38.460 0.096 0.000 1.207 91 Y HN 0.634 nan 8.280 nan 0.000 0.471 92 S N 0.414 116.234 115.700 0.199 0.000 2.632 92 S HA 0.137 4.607 4.470 -0.000 0.000 0.271 92 S C 0.520 175.187 174.600 0.111 0.000 1.260 92 S CA -0.804 57.468 58.200 0.120 0.000 1.010 92 S CB 1.115 64.362 63.200 0.079 0.000 0.965 92 S HN 0.686 nan 8.310 nan 0.000 0.534 93 D N 1.269 121.714 120.400 0.075 0.000 2.154 93 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 93 D C 1.846 178.172 176.300 0.044 0.000 1.003 93 D CA 1.635 55.667 54.000 0.053 0.000 0.849 93 D CB -0.277 40.547 40.800 0.039 0.000 0.942 93 D HN 0.659 nan 8.370 nan 0.000 0.446 94 R N 0.431 120.958 120.500 0.044 0.000 2.193 94 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 94 R C 1.865 178.188 176.300 0.038 0.000 1.110 94 R CA 0.971 57.092 56.100 0.035 0.000 0.988 94 R CB 0.144 30.463 30.300 0.033 0.000 0.871 94 R HN 0.309 nan 8.270 nan 0.000 0.458 95 E N -0.427 119.812 120.200 0.065 0.000 2.250 95 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 95 E C 1.814 178.418 176.600 0.006 0.000 0.986 95 E CA 0.409 56.854 56.400 0.074 0.000 0.849 95 E CB 0.181 29.991 29.700 0.182 0.000 0.797 95 E HN 0.307 nan 8.360 nan 0.000 0.482 96 I N 1.678 122.253 120.570 0.008 0.000 2.142 96 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 96 I C 2.120 178.199 176.117 -0.063 0.000 1.078 96 I CA 1.361 62.630 61.300 -0.053 0.000 1.343 96 I CB -0.251 37.743 38.000 -0.009 0.000 1.046 96 I HN 0.056 nan 8.210 nan 0.000 0.405 97 E N 0.379 120.562 120.200 -0.029 0.000 2.147 97 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 97 E C 2.241 178.820 176.600 -0.035 0.000 1.005 97 E CA 1.627 58.010 56.400 -0.029 0.000 0.810 97 E CB -0.178 29.516 29.700 -0.011 0.000 0.736 97 E HN 0.373 nan 8.360 nan 0.000 0.460 98 V N 0.906 120.801 119.914 -0.031 0.000 2.453 98 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 98 V C 2.220 178.282 176.094 -0.053 0.000 1.048 98 V CA 1.535 63.818 62.300 -0.028 0.000 1.049 98 V CB -0.423 31.394 31.823 -0.009 0.000 0.672 98 V HN 0.282 nan 8.190 nan 0.000 0.457 99 M N -0.265 119.278 119.600 -0.096 0.000 2.086 99 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 99 M C 2.342 178.564 176.300 -0.131 0.000 1.067 99 M CA 1.932 57.146 55.300 -0.143 0.000 1.116 99 M CB -0.577 31.870 32.600 -0.255 0.000 1.348 99 M HN 0.196 nan 8.290 nan 0.000 0.407 100 K N 0.503 120.828 120.400 -0.125 0.000 2.032 100 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 100 K C 2.156 178.715 176.600 -0.069 0.000 1.048 100 K CA 1.606 57.829 56.287 -0.106 0.000 0.927 100 K CB -0.363 32.084 32.500 -0.087 0.000 0.712 100 K HN 0.319 nan 8.250 nan 0.000 0.441 101 A N 1.796 124.586 122.820 -0.048 0.000 1.877 101 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 101 A C 1.851 179.427 177.584 -0.014 0.000 1.186 101 A CA 1.901 53.923 52.037 -0.025 0.000 0.620 101 A CB -0.457 18.535 19.000 -0.014 0.000 0.822 101 A HN 0.203 nan 8.150 nan 0.000 0.443 102 D N -0.465 119.924 120.400 -0.018 0.000 2.178 102 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 102 D C 1.845 178.145 176.300 0.001 0.000 0.974 102 D CA 1.078 55.078 54.000 0.000 0.000 0.841 102 D CB -0.163 40.635 40.800 -0.003 0.000 0.953 102 D HN 0.544 nan 8.370 nan 0.000 0.478 103 I N 0.729 121.280 120.570 -0.032 0.000 2.202 103 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 103 I C 2.293 178.392 176.117 -0.029 0.000 1.091 103 I CA 1.064 62.341 61.300 -0.039 0.000 1.368 103 I CB 0.054 38.003 38.000 -0.084 0.000 1.058 103 I HN -0.145 nan 8.210 nan 0.000 0.410 104 R N 0.521 121.001 120.500 -0.034 0.000 2.112 104 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 104 R C 2.307 178.600 176.300 -0.012 0.000 1.137 104 R CA 2.096 58.177 56.100 -0.032 0.000 0.944 104 R CB -0.504 29.777 30.300 -0.032 0.000 0.857 104 R HN 0.419 nan 8.270 nan 0.000 0.435 105 L N -0.304 120.942 121.223 0.038 0.000 2.141 105 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 105 L C 2.621 179.614 176.870 0.206 0.000 1.094 105 L CA 1.004 55.927 54.840 0.138 0.000 0.763 105 L CB -0.530 41.643 42.059 0.190 0.000 0.908 105 L HN 0.280 nan 8.230 nan 0.000 0.437 106 A N 0.343 123.231 122.820 0.112 0.000 1.877 106 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 106 A C 2.323 179.934 177.584 0.045 0.000 1.186 106 A CA 1.456 53.551 52.037 0.097 0.000 0.620 106 A CB -0.301 18.724 19.000 0.042 0.000 0.822 106 A HN 0.233 nan 8.150 nan 0.000 0.443 107 K N -0.191 120.199 120.400 -0.017 0.000 2.000 107 K HA -0.217 4.103 4.320 -0.000 0.000 0.218 107 K C 1.955 178.492 176.600 -0.104 0.000 1.053 107 K CA 1.590 57.839 56.287 -0.063 0.000 0.946 107 K CB -1.344 31.111 32.500 -0.075 0.000 0.723 107 K HN 0.492 nan 8.250 nan 0.000 0.446 108 L N 0.299 121.414 121.223 -0.180 0.000 2.123 108 L HA -0.248 4.092 4.340 -0.000 0.000 0.217 108 L C 1.716 178.249 176.870 -0.562 0.000 1.081 108 L CA 1.653 56.241 54.840 -0.419 0.000 0.772 108 L CB -0.166 41.525 42.059 -0.613 0.000 0.890 108 L HN 0.248 nan 8.230 nan 0.000 0.437 109 Y N -0.986 119.303 120.300 -0.020 0.000 2.571 109 Y HA 0.346 4.896 4.550 -0.000 0.000 0.275 109 Y C 1.285 177.177 175.900 -0.014 0.000 1.179 109 Y CA 0.218 58.310 58.100 -0.014 0.000 1.242 109 Y CB 0.508 38.963 38.460 -0.008 0.000 1.126 109 Y HN 0.192 nan 8.280 nan 0.000 0.524 110 G N 0.490 109.309 108.800 0.033 0.000 2.288 110 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.205 110 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.205 110 G C -0.165 174.740 174.900 0.008 0.000 1.071 110 G CA -0.256 44.851 45.100 0.013 0.000 0.788 110 G HN 0.560 nan 8.290 nan 0.000 0.491 111 A N 0.160 122.973 122.820 -0.012 0.000 2.309 111 A HA 0.622 4.942 4.320 -0.000 0.000 0.290 111 A C 1.019 178.527 177.584 -0.126 0.000 1.206 111 A CA 0.103 52.114 52.037 -0.044 0.000 0.850 111 A CB 0.406 19.385 19.000 -0.036 0.000 1.118 111 A HN 0.252 nan 8.150 nan 0.000 0.523 112 D N 1.969 122.277 120.400 -0.154 0.000 2.363 112 D HA 0.197 4.837 4.640 -0.000 0.000 0.226 112 D C 0.813 176.742 176.300 -0.618 0.000 1.020 112 D CA 1.530 55.393 54.000 -0.229 0.000 0.892 112 D CB 0.425 41.190 40.800 -0.059 0.000 0.900 112 D HN 0.778 nan 8.370 nan 0.000 0.531 113 G N -0.134 108.169 108.800 -0.829 0.000 2.368 113 G HA2 0.462 4.422 3.960 -0.000 0.000 0.293 113 G HA3 0.462 4.422 3.960 -0.000 0.000 0.293 113 G C -2.039 172.501 174.900 -0.601 0.000 1.467 113 G CA -0.851 43.489 45.100 -1.267 0.000 0.804 113 G HN 0.042 nan 8.290 nan 0.000 0.535 114 L N -0.002 121.073 121.223 -0.245 0.000 2.431 114 L HA 0.681 5.021 4.340 -0.000 0.000 0.266 114 L C -0.426 176.575 176.870 0.218 0.000 0.978 114 L CA -1.082 53.784 54.840 0.043 0.000 0.822 114 L CB 2.535 44.620 42.059 0.043 0.000 1.310 114 L HN 0.428 nan 8.230 nan 0.000 0.409 115 V N 3.011 123.059 119.914 0.224 0.000 2.417 115 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 115 V C -0.530 175.626 176.094 0.102 0.000 1.024 115 V CA -0.590 61.809 62.300 0.164 0.000 0.861 115 V CB 1.119 33.055 31.823 0.189 0.000 0.985 115 V HN 0.630 nan 8.190 nan 0.000 0.436 116 F N 1.836 121.587 119.950 -0.331 0.000 2.779 116 F HA 1.013 5.540 4.527 -0.000 0.000 0.316 116 F C -0.200 174.790 175.800 -1.349 0.000 1.164 116 F CA -0.609 57.032 58.000 -0.599 0.000 0.924 116 F CB 1.720 40.573 39.000 -0.244 0.000 1.348 116 F HN 0.778 nan 8.300 nan 0.000 0.467 117 G N 0.246 108.415 108.800 -1.051 0.000 2.742 117 G HA2 0.835 4.795 3.960 -0.000 0.000 0.296 117 G HA3 0.835 4.795 3.960 -0.000 0.000 0.296 117 G C -2.409 172.502 174.900 0.019 0.000 1.436 117 G CA -0.454 43.883 45.100 -1.271 0.000 0.928 117 G HN 1.545 nan 8.290 nan 0.000 0.520 118 A N 0.636 123.615 122.820 0.264 0.000 2.520 118 A HA 0.884 5.204 4.320 -0.000 0.000 0.298 118 A C -1.307 176.555 177.584 0.463 0.000 1.051 118 A CA -0.512 51.842 52.037 0.528 0.000 0.690 118 A CB 1.405 20.739 19.000 0.557 0.000 1.281 118 A HN 0.871 nan 8.150 nan 0.000 0.402 119 L N 0.775 122.231 121.223 0.389 0.000 2.350 119 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 119 L C 0.300 177.303 176.870 0.221 0.000 1.015 119 L CA -0.827 54.184 54.840 0.287 0.000 0.821 119 L CB 2.728 44.937 42.059 0.250 0.000 1.370 119 L HN 0.836 nan 8.230 nan 0.000 0.416 120 T N -1.641 113.029 114.554 0.193 0.000 2.824 120 T HA 0.062 4.412 4.350 -0.000 0.000 0.277 120 T C 0.949 175.686 174.700 0.061 0.000 0.975 120 T CA -0.555 61.640 62.100 0.159 0.000 0.966 120 T CB 1.338 70.371 68.868 0.275 0.000 1.054 120 T HN 0.682 nan 8.240 nan 0.000 0.533 121 E N 0.157 120.383 120.200 0.044 0.000 2.118 121 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 121 E C 0.596 177.154 176.600 -0.071 0.000 0.992 121 E CA 1.123 57.522 56.400 -0.001 0.000 0.804 121 E CB 0.040 29.751 29.700 0.019 0.000 0.741 121 E HN 0.468 nan 8.360 nan 0.000 0.458 122 D N -1.217 119.070 120.400 -0.189 0.000 2.336 122 D HA 0.086 4.726 4.640 -0.000 0.000 0.228 122 D C 0.917 176.928 176.300 -0.482 0.000 1.120 122 D CA 0.765 54.553 54.000 -0.353 0.000 0.839 122 D CB 0.616 41.162 40.800 -0.422 0.000 0.932 122 D HN 0.389 nan 8.370 nan 0.000 0.509 123 G N 1.484 110.112 108.800 -0.286 0.000 2.184 123 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 123 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 123 G C 0.263 175.106 174.900 -0.095 0.000 0.975 123 G CA 0.644 45.666 45.100 -0.130 0.000 0.642 123 G HN 0.563 nan 8.290 nan 0.000 0.536 124 H N -0.571 118.533 119.070 0.056 0.000 2.495 124 H HA 0.734 5.290 4.556 -0.000 0.000 0.350 124 H C 0.714 176.077 175.328 0.058 0.000 1.202 124 H CA -1.663 54.406 56.048 0.035 0.000 1.322 124 H CB 0.400 30.166 29.762 0.008 0.000 1.544 124 H HN 0.209 nan 8.280 nan 0.000 0.565 125 I N 0.979 121.674 120.570 0.209 0.000 2.556 125 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 125 I C 0.649 176.880 176.117 0.189 0.000 1.114 125 I CA 0.281 61.676 61.300 0.159 0.000 1.418 125 I CB 0.275 38.271 38.000 -0.007 0.000 1.394 125 I HN 0.628 nan 8.210 nan 0.000 0.552 126 D N 7.039 127.581 120.400 0.237 0.000 2.402 126 D HA 0.049 4.689 4.640 -0.000 0.000 0.235 126 D C 0.834 177.267 176.300 0.222 0.000 1.226 126 D CA -0.104 54.029 54.000 0.222 0.000 0.918 126 D CB 0.774 41.721 40.800 0.245 0.000 1.043 126 D HN 0.490 nan 8.370 nan 0.000 0.506 127 K N 2.455 122.954 120.400 0.164 0.000 2.057 127 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 127 K C 1.517 178.224 176.600 0.178 0.000 1.049 127 K CA 1.158 57.544 56.287 0.166 0.000 0.931 127 K CB 0.260 32.822 32.500 0.104 0.000 0.714 127 K HN 0.278 nan 8.250 nan 0.000 0.440 128 E N 1.215 121.500 120.200 0.141 0.000 2.031 128 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 128 E C 1.901 178.576 176.600 0.125 0.000 0.994 128 E CA 1.068 57.536 56.400 0.113 0.000 0.800 128 E CB -0.232 29.520 29.700 0.088 0.000 0.752 128 E HN 0.200 nan 8.360 nan 0.000 0.447 129 L N -0.117 121.199 121.223 0.155 0.000 2.376 129 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 129 L C 2.010 178.990 176.870 0.184 0.000 1.133 129 L CA 0.259 55.183 54.840 0.140 0.000 0.816 129 L CB -0.243 41.915 42.059 0.166 0.000 0.933 129 L HN 0.281 nan 8.230 nan 0.000 0.449 130 C N -0.340 119.162 119.300 0.336 0.000 2.476 130 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 130 C C 2.871 178.070 174.990 0.348 0.000 1.274 130 C CA 0.475 59.839 59.018 0.577 0.000 1.713 130 C CB -0.463 27.719 27.740 0.737 0.000 2.039 130 C HN 0.485 nan 8.230 nan 0.000 0.484 131 M N 0.950 120.674 119.600 0.207 0.000 2.108 131 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 131 M C 2.305 178.623 176.300 0.029 0.000 1.066 131 M CA 1.799 57.155 55.300 0.093 0.000 1.107 131 M CB -0.690 31.953 32.600 0.071 0.000 1.356 131 M HN 0.363 nan 8.290 nan 0.000 0.406 132 S N 0.955 116.666 115.700 0.018 0.000 2.368 132 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 132 S C 1.873 176.416 174.600 -0.096 0.000 1.030 132 S CA 1.203 59.384 58.200 -0.032 0.000 0.999 132 S CB -0.430 62.755 63.200 -0.026 0.000 0.844 132 S HN 0.398 nan 8.310 nan 0.000 0.459 133 L N 0.550 121.667 121.223 -0.176 0.000 2.240 133 L HA 0.115 4.455 4.340 -0.000 0.000 0.211 133 L C 2.478 179.204 176.870 -0.239 0.000 1.106 133 L CA 0.634 55.267 54.840 -0.345 0.000 0.793 133 L CB -0.374 41.185 42.059 -0.833 0.000 0.927 133 L HN 0.320 nan 8.230 nan 0.000 0.446 134 M N -0.100 119.441 119.600 -0.099 0.000 2.132 134 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 134 M C 2.371 178.629 176.300 -0.069 0.000 1.065 134 M CA 1.892 57.167 55.300 -0.042 0.000 1.122 134 M CB -0.039 32.518 32.600 -0.072 0.000 1.365 134 M HN 0.259 nan 8.290 nan 0.000 0.411 135 A N 0.365 123.147 122.820 -0.063 0.000 1.972 135 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 135 A C 1.877 179.424 177.584 -0.062 0.000 1.169 135 A CA 1.443 53.447 52.037 -0.056 0.000 0.635 135 A CB -0.967 18.008 19.000 -0.043 0.000 0.810 135 A HN 0.623 nan 8.150 nan 0.000 0.446 136 I N -1.068 119.455 120.570 -0.078 0.000 2.928 136 I HA -0.190 3.980 4.170 -0.000 0.000 0.266 136 I C 1.905 177.976 176.117 -0.078 0.000 1.234 136 I CA 0.299 61.552 61.300 -0.079 0.000 1.483 136 I CB -0.181 37.763 38.000 -0.094 0.000 1.097 136 I HN 0.346 nan 8.210 nan 0.000 0.455 137 C N 0.322 119.576 119.300 -0.077 0.000 2.485 137 C HA 0.089 4.549 4.460 -0.000 0.000 0.277 137 C C 1.440 176.391 174.990 -0.065 0.000 1.376 137 C CA -0.497 58.482 59.018 -0.064 0.000 1.759 137 C CB -0.815 26.906 27.740 -0.033 0.000 1.970 137 C HN 0.302 nan 8.230 nan 0.000 0.509 138 R N 2.050 122.513 120.500 -0.061 0.000 2.587 138 R HA 0.004 4.344 4.340 -0.000 0.000 0.268 138 R C -1.866 174.400 176.300 -0.057 0.000 0.978 138 R CA -0.264 55.802 56.100 -0.057 0.000 1.097 138 R CB -0.539 29.730 30.300 -0.051 0.000 0.917 138 R HN 0.334 nan 8.270 nan 0.000 0.414 139 P HA 0.139 nan 4.420 nan 0.000 0.269 139 P C -0.114 177.153 177.300 -0.055 0.000 1.478 139 P CA -0.048 63.023 63.100 -0.049 0.000 1.045 139 P CB 0.175 31.852 31.700 -0.039 0.000 1.512 140 L N -0.582 120.595 121.223 -0.077 0.000 2.452 140 L HA 0.497 4.837 4.340 -0.000 0.000 0.267 140 L C -2.132 174.677 176.870 -0.103 0.000 1.188 140 L CA -2.339 52.434 54.840 -0.112 0.000 0.821 140 L CB -0.837 41.123 42.059 -0.165 0.000 1.102 140 L HN -0.179 nan 8.230 nan 0.000 0.470 141 P HA 0.158 nan 4.420 nan 0.000 0.275 141 P C -0.805 176.524 177.300 0.048 0.000 1.228 141 P CA -0.268 62.837 63.100 0.009 0.000 0.786 141 P CB 1.585 33.375 31.700 0.151 0.000 0.927 142 V N 3.086 123.070 119.914 0.118 0.000 2.378 142 V HA 0.247 4.367 4.120 -0.000 0.000 0.288 142 V C 0.398 176.667 176.094 0.293 0.000 1.016 142 V CA -0.219 62.193 62.300 0.185 0.000 0.840 142 V CB 1.444 33.324 31.823 0.095 0.000 0.994 142 V HN 0.520 nan 8.190 nan 0.000 0.431 143 T N 5.944 120.679 114.554 0.301 0.000 2.744 143 T HA 0.431 4.781 4.350 -0.000 0.000 0.291 143 T C -0.455 174.282 174.700 0.061 0.000 0.957 143 T CA -0.023 62.208 62.100 0.218 0.000 1.002 143 T CB 0.383 69.361 68.868 0.184 0.000 0.919 143 T HN 0.411 nan 8.240 nan 0.000 0.468 144 F N 5.685 125.543 119.950 -0.153 0.000 2.427 144 F HA 0.284 4.811 4.527 -0.000 0.000 0.352 144 F C 1.326 176.961 175.800 -0.274 0.000 1.100 144 F CA -0.310 57.395 58.000 -0.492 0.000 1.191 144 F CB 0.501 39.001 39.000 -0.834 0.000 1.128 144 F HN 0.726 nan 8.300 nan 0.000 0.533 145 H N 4.315 123.107 119.070 -0.463 0.000 3.039 145 H HA 0.427 4.983 4.556 -0.000 0.000 0.234 145 H C 0.040 175.257 175.328 -0.185 0.000 1.570 145 H CA -0.952 54.935 56.048 -0.269 0.000 1.674 145 H CB 0.306 29.901 29.762 -0.278 0.000 1.538 145 H HN 0.564 nan 8.280 nan 0.000 0.963 146 R N 0.133 120.587 120.500 -0.076 0.000 2.823 146 R HA 0.294 4.634 4.340 -0.000 0.000 0.250 146 R C 0.785 176.944 176.300 -0.234 0.000 1.332 146 R CA 0.358 56.407 56.100 -0.085 0.000 1.259 146 R CB -0.082 30.158 30.300 -0.101 0.000 1.225 146 R HN 0.540 nan 8.270 nan 0.000 0.545 147 A N 0.728 123.320 122.820 -0.380 0.000 2.167 147 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 147 A C 1.604 179.241 177.584 0.089 0.000 1.151 147 A CA 0.218 51.958 52.037 -0.495 0.000 0.735 147 A CB -0.431 18.073 19.000 -0.827 0.000 0.802 147 A HN 0.518 nan 8.150 nan 0.000 0.467 148 F N 1.304 121.333 119.950 0.133 0.000 2.146 148 F HA -0.122 4.405 4.527 0.000 0.000 0.298 148 F C 1.441 177.261 175.800 0.033 0.000 1.096 148 F CA 1.774 59.841 58.000 0.111 0.000 1.275 148 F CB -0.028 39.022 39.000 0.084 0.000 1.008 148 F HN 0.234 nan 8.300 nan 0.000 0.480 149 D N 0.153 120.577 120.400 0.040 0.000 2.354 149 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 149 D C 1.683 177.916 176.300 -0.113 0.000 0.970 149 D CA 0.827 54.790 54.000 -0.062 0.000 0.905 149 D CB -0.112 40.707 40.800 0.031 0.000 0.903 149 D HN 0.334 nan 8.370 nan 0.000 0.508 150 M N 0.479 120.032 119.600 -0.078 0.000 2.419 150 M HA 0.120 4.600 4.480 -0.000 0.000 0.252 150 M C 0.149 176.405 176.300 -0.073 0.000 1.143 150 M CA -0.197 55.084 55.300 -0.030 0.000 0.985 150 M CB 0.315 32.974 32.600 0.098 0.000 1.489 150 M HN -0.309 nan 8.290 nan 0.000 0.484 151 V N 0.138 119.940 119.914 -0.187 0.000 2.785 151 V HA 0.079 4.199 4.120 -0.000 0.000 0.300 151 V C 1.776 177.795 176.094 -0.125 0.000 1.062 151 V CA -0.379 61.822 62.300 -0.164 0.000 1.029 151 V CB 1.620 33.260 31.823 -0.306 0.000 1.024 151 V HN 0.394 nan 8.190 nan 0.000 0.477 152 H N 1.695 120.691 119.070 -0.122 0.000 2.256 152 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 152 H C 0.579 175.858 175.328 -0.082 0.000 1.062 152 H CA 1.641 57.635 56.048 -0.090 0.000 1.283 152 H CB 0.383 30.104 29.762 -0.069 0.000 1.379 152 H HN 0.659 nan 8.280 nan 0.000 0.493 153 D N 1.094 121.608 120.400 0.190 0.000 2.467 153 D HA 0.107 4.747 4.640 -0.000 0.000 0.220 153 D C -1.764 174.534 176.300 -0.002 0.000 1.103 153 D CA -2.002 52.062 54.000 0.106 0.000 0.886 153 D CB 1.464 42.328 40.800 0.106 0.000 1.025 153 D HN 0.221 nan 8.370 nan 0.000 0.514 154 P HA -0.003 nan 4.420 nan 0.000 0.231 154 P C 1.541 178.927 177.300 0.143 0.000 1.168 154 P CA 0.429 63.452 63.100 -0.128 0.000 0.779 154 P CB 0.512 32.080 31.700 -0.220 0.000 0.844 155 M N -0.390 119.264 119.600 0.089 0.000 2.193 155 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 155 M C 2.186 178.531 176.300 0.075 0.000 1.071 155 M CA 1.720 57.074 55.300 0.089 0.000 1.140 155 M CB -0.512 32.122 32.600 0.057 0.000 1.369 155 M HN -0.099 nan 8.290 nan 0.000 0.423 156 A N -0.113 122.743 122.820 0.059 0.000 2.119 156 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 156 A C 2.218 179.831 177.584 0.048 0.000 1.152 156 A CA 1.274 53.336 52.037 0.041 0.000 0.708 156 A CB -0.587 18.429 19.000 0.027 0.000 0.805 156 A HN 0.450 nan 8.150 nan 0.000 0.460 157 A N -0.017 122.855 122.820 0.087 0.000 1.897 157 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 157 A C 2.091 179.739 177.584 0.107 0.000 1.181 157 A CA 1.375 53.479 52.037 0.112 0.000 0.620 157 A CB -0.591 18.494 19.000 0.141 0.000 0.821 157 A HN 0.722 nan 8.150 nan 0.000 0.443 158 L N -0.401 120.920 121.223 0.164 0.000 2.201 158 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 158 L C 2.266 179.113 176.870 -0.039 0.000 1.105 158 L CA 2.182 57.010 54.840 -0.021 0.000 0.775 158 L CB -0.236 41.805 42.059 -0.030 0.000 0.913 158 L HN 0.594 nan 8.230 nan 0.000 0.440 159 E N -0.798 119.402 120.200 0.001 0.000 2.072 159 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 159 E C 1.811 178.407 176.600 -0.008 0.000 0.985 159 E CA 1.787 58.185 56.400 -0.002 0.000 0.801 159 E CB -0.003 29.702 29.700 0.008 0.000 0.750 159 E HN 0.585 nan 8.360 nan 0.000 0.452 160 T N 1.470 116.014 114.554 -0.016 0.000 2.857 160 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 160 T C 1.958 176.649 174.700 -0.015 0.000 1.048 160 T CA 0.703 62.794 62.100 -0.014 0.000 1.139 160 T CB -0.132 68.722 68.868 -0.023 0.000 0.874 160 T HN 0.134 nan 8.240 nan 0.000 0.455 161 L N 0.336 121.496 121.223 -0.104 0.000 2.046 161 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 161 L C 2.518 179.436 176.870 0.081 0.000 1.077 161 L CA 1.049 55.807 54.840 -0.138 0.000 0.747 161 L CB -0.616 41.178 42.059 -0.441 0.000 0.896 161 L HN 0.240 nan 8.230 nan 0.000 0.432 162 L N -0.433 120.799 121.223 0.014 0.000 1.989 162 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 162 L C 2.254 179.159 176.870 0.057 0.000 1.071 162 L CA 1.784 56.647 54.840 0.038 0.000 0.749 162 L CB -0.643 41.420 42.059 0.007 0.000 0.890 162 L HN 0.290 nan 8.230 nan 0.000 0.431 163 T N 0.094 114.676 114.554 0.046 0.000 3.228 163 T HA 0.007 4.357 4.350 -0.000 0.000 0.261 163 T C 1.261 176.002 174.700 0.068 0.000 1.171 163 T CA 0.669 62.796 62.100 0.044 0.000 1.056 163 T CB -0.201 68.685 68.868 0.030 0.000 0.938 163 T HN 0.243 nan 8.240 nan 0.000 0.539 164 L N -0.437 120.858 121.223 0.119 0.000 3.135 164 L HA 0.376 4.716 4.340 -0.000 0.000 0.279 164 L C 1.459 178.348 176.870 0.032 0.000 1.200 164 L CA -0.383 54.530 54.840 0.123 0.000 1.016 164 L CB 0.123 42.356 42.059 0.289 0.000 1.391 164 L HN 0.304 nan 8.230 nan 0.000 0.588 165 G N 0.972 109.811 108.800 0.065 0.000 2.323 165 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.292 165 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.292 165 G C -0.017 174.866 174.900 -0.027 0.000 1.040 165 G CA -0.036 45.072 45.100 0.013 0.000 0.942 165 G HN 0.185 nan 8.290 nan 0.000 0.506 166 F N 0.497 120.445 119.950 -0.002 0.000 2.529 166 F HA 0.241 4.768 4.527 -0.000 0.000 0.365 166 F C 1.938 177.740 175.800 0.003 0.000 1.102 166 F CA 0.096 58.099 58.000 0.005 0.000 1.271 166 F CB 0.773 39.753 39.000 -0.033 0.000 1.120 166 F HN 0.260 nan 8.300 nan 0.000 0.579 167 E N 2.983 123.290 120.200 0.178 0.000 2.216 167 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 167 E C 0.312 176.978 176.600 0.110 0.000 0.988 167 E CA 0.842 57.315 56.400 0.122 0.000 0.834 167 E CB 0.197 29.973 29.700 0.126 0.000 0.772 167 E HN 0.529 nan 8.360 nan 0.000 0.479 168 R N 0.110 120.692 120.500 0.136 0.000 2.739 168 R HA 0.594 4.934 4.340 -0.000 0.000 0.271 168 R C -1.064 175.250 176.300 0.023 0.000 1.010 168 R CA -0.741 55.397 56.100 0.063 0.000 0.897 168 R CB 2.419 32.751 30.300 0.054 0.000 1.236 168 R HN -0.165 nan 8.270 nan 0.000 0.466 169 V N 2.219 122.097 119.914 -0.059 0.000 2.577 169 V HA 0.398 4.518 4.120 -0.000 0.000 0.303 169 V C -0.139 175.902 176.094 -0.087 0.000 1.042 169 V CA -0.867 61.353 62.300 -0.133 0.000 0.872 169 V CB 2.191 33.782 31.823 -0.386 0.000 0.998 169 V HN 0.555 nan 8.190 nan 0.000 0.423 170 L N 4.033 125.237 121.223 -0.032 0.000 2.292 170 L HA 0.739 5.079 4.340 -0.000 0.000 0.284 170 L C -0.322 176.550 176.870 0.003 0.000 1.065 170 L CA 0.483 55.309 54.840 -0.022 0.000 0.806 170 L CB 1.491 43.521 42.059 -0.048 0.000 1.175 170 L HN 0.832 nan 8.230 nan 0.000 0.431 171 T N 1.198 115.762 114.554 0.016 0.000 3.295 171 T HA 0.100 4.450 4.350 -0.000 0.000 0.331 171 T C 0.378 175.122 174.700 0.073 0.000 1.142 171 T CA -0.300 61.859 62.100 0.098 0.000 1.078 171 T CB 1.745 70.679 68.868 0.110 0.000 1.150 171 T HN 0.697 nan 8.240 nan 0.000 0.465 172 S N 1.034 116.779 115.700 0.075 0.000 2.524 172 S HA 0.434 4.904 4.470 -0.000 0.000 0.216 172 S C 1.552 176.185 174.600 0.056 0.000 0.987 172 S CA 0.484 58.713 58.200 0.048 0.000 0.909 172 S CB 0.186 63.401 63.200 0.025 0.000 0.781 172 S HN 1.786 nan 8.310 nan 0.000 0.521 173 G N 0.152 109.009 108.800 0.095 0.000 2.226 173 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.176 173 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.176 173 G C 0.390 175.309 174.900 0.032 0.000 1.042 173 G CA -0.543 44.611 45.100 0.089 0.000 0.732 173 G HN 1.091 nan 8.290 nan 0.000 0.494 174 C N -0.716 118.586 119.300 0.003 0.000 4.297 174 C HA -0.124 4.336 4.460 -0.000 0.000 0.290 174 C C 0.991 175.959 174.990 -0.036 0.000 1.444 174 C CA 1.229 60.213 59.018 -0.057 0.000 1.982 174 C CB -2.086 25.588 27.740 -0.110 0.000 1.276 174 C HN 0.879 nan 8.230 nan 0.000 0.797 175 D N -0.863 119.530 120.400 -0.013 0.000 2.726 175 D HA 0.452 5.092 4.640 -0.000 0.000 0.241 175 D C 1.188 177.484 176.300 -0.007 0.000 1.150 175 D CA 0.501 54.494 54.000 -0.012 0.000 1.089 175 D CB 1.348 42.144 40.800 -0.007 0.000 1.260 175 D HN 0.287 nan 8.370 nan 0.000 0.637 176 S N -1.067 114.630 115.700 -0.006 0.000 2.497 176 S HA 0.132 4.602 4.470 -0.000 0.000 0.221 176 S C 0.819 175.420 174.600 0.001 0.000 1.037 176 S CA 0.230 58.428 58.200 -0.004 0.000 0.920 176 S CB 0.048 63.244 63.200 -0.006 0.000 0.800 176 S HN 0.427 nan 8.310 nan 0.000 0.505 177 S N -0.462 115.239 115.700 0.002 0.000 2.661 177 S HA 0.846 5.316 4.470 -0.000 0.000 0.285 177 S C 0.886 175.491 174.600 0.008 0.000 1.138 177 S CA -0.343 57.861 58.200 0.007 0.000 0.855 177 S CB 1.140 64.343 63.200 0.004 0.000 1.136 177 S HN 0.412 nan 8.310 nan 0.000 0.484 178 A N 0.714 123.541 122.820 0.012 0.000 1.873 178 A HA 0.111 4.431 4.320 -0.000 0.000 0.215 178 A C 2.044 179.626 177.584 -0.004 0.000 1.186 178 A CA 1.271 53.314 52.037 0.010 0.000 0.616 178 A CB -1.206 17.803 19.000 0.015 0.000 0.823 178 A HN 0.894 nan 8.150 nan 0.000 0.442 179 L N -0.550 120.666 121.223 -0.012 0.000 2.042 179 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 179 L C 2.536 179.399 176.870 -0.013 0.000 1.076 179 L CA 1.709 56.537 54.840 -0.019 0.000 0.749 179 L CB -0.288 41.758 42.059 -0.021 0.000 0.893 179 L HN 0.407 nan 8.230 nan 0.000 0.432 180 E N -0.500 119.695 120.200 -0.008 0.000 2.150 180 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 180 E C 1.803 178.401 176.600 -0.004 0.000 0.985 180 E CA 1.200 57.596 56.400 -0.007 0.000 0.814 180 E CB -0.105 29.592 29.700 -0.006 0.000 0.752 180 E HN 0.604 nan 8.360 nan 0.000 0.466 181 G N 0.288 109.088 108.800 0.001 0.000 3.088 181 G HA2 0.050 4.010 3.960 -0.000 0.000 0.217 181 G HA3 0.050 4.010 3.960 -0.000 0.000 0.217 181 G C 1.527 176.433 174.900 0.011 0.000 1.159 181 G CA -0.360 44.746 45.100 0.009 0.000 0.760 181 G HN 0.085 nan 8.290 nan 0.000 0.550 182 L N 1.129 122.352 121.223 0.000 0.000 1.991 182 L HA -0.145 4.194 4.340 -0.000 0.000 0.221 182 L C 0.394 177.265 176.870 0.003 0.000 1.079 182 L CA 2.062 56.900 54.840 -0.004 0.000 0.778 182 L CB -0.961 41.089 42.059 -0.015 0.000 0.893 182 L HN 0.167 nan 8.230 nan 0.000 0.437 183 P HA -0.259 nan 4.420 nan 0.000 0.218 183 P C 1.892 179.201 177.300 0.014 0.000 1.154 183 P CA 1.827 64.931 63.100 0.005 0.000 0.872 183 P CB -0.075 31.626 31.700 0.002 0.000 0.790 184 L N -1.246 119.990 121.223 0.021 0.000 2.131 184 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 184 L C 2.620 179.521 176.870 0.051 0.000 1.087 184 L CA 1.053 55.917 54.840 0.039 0.000 0.767 184 L CB -0.491 41.595 42.059 0.045 0.000 0.917 184 L HN -0.126 nan 8.230 nan 0.000 0.441 185 I N 0.075 120.671 120.570 0.043 0.000 2.179 185 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 185 I C 2.604 178.734 176.117 0.021 0.000 1.088 185 I CA 1.303 62.626 61.300 0.038 0.000 1.357 185 I CB -0.395 37.620 38.000 0.026 0.000 1.051 185 I HN 0.281 nan 8.210 nan 0.000 0.409 186 K N 1.565 121.973 120.400 0.013 0.000 2.020 186 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 186 K C 2.269 178.877 176.600 0.014 0.000 1.050 186 K CA 1.737 58.029 56.287 0.009 0.000 0.929 186 K CB -0.164 32.339 32.500 0.004 0.000 0.714 186 K HN 0.197 nan 8.250 nan 0.000 0.443 187 R N 0.305 120.817 120.500 0.020 0.000 2.241 187 R HA -0.082 4.258 4.340 -0.000 0.000 0.224 187 R C 2.244 178.561 176.300 0.027 0.000 1.101 187 R CA 0.951 57.065 56.100 0.023 0.000 0.995 187 R CB -0.135 30.180 30.300 0.026 0.000 0.870 187 R HN 0.317 nan 8.270 nan 0.000 0.463 188 L N -0.356 120.884 121.223 0.029 0.000 2.168 188 L HA -0.000 4.340 4.340 -0.000 0.000 0.203 188 L C 2.151 179.020 176.870 -0.002 0.000 1.078 188 L CA 0.571 55.423 54.840 0.020 0.000 0.780 188 L CB -0.127 41.947 42.059 0.025 0.000 0.939 188 L HN 0.084 nan 8.230 nan 0.000 0.451 189 I N 0.053 120.623 120.570 0.001 0.000 2.423 189 I HA -0.277 3.893 4.170 -0.000 0.000 0.254 189 I C 2.044 178.166 176.117 0.008 0.000 1.151 189 I CA 1.433 62.735 61.300 0.002 0.000 1.421 189 I CB -0.111 37.895 38.000 0.010 0.000 1.079 189 I HN 0.352 nan 8.210 nan 0.000 0.431 190 E N -0.364 119.842 120.200 0.010 0.000 2.340 190 E HA -0.106 4.243 4.350 -0.000 0.000 0.194 190 E C 1.957 178.564 176.600 0.010 0.000 0.996 190 E CA 0.097 56.504 56.400 0.012 0.000 0.869 190 E CB 0.109 29.816 29.700 0.013 0.000 0.835 190 E HN 0.460 nan 8.360 nan 0.000 0.493 191 Q N 0.447 120.253 119.800 0.010 0.000 2.187 191 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 191 Q C 2.028 178.030 176.000 0.003 0.000 0.957 191 Q CA 0.872 56.681 55.803 0.010 0.000 0.857 191 Q CB 0.172 28.919 28.738 0.016 0.000 0.929 191 Q HN 0.199 nan 8.270 nan 0.000 0.453 192 A N 1.137 123.956 122.820 -0.003 0.000 1.854 192 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 192 A C 0.620 178.204 177.584 0.000 0.000 1.192 192 A CA 1.144 53.176 52.037 -0.008 0.000 0.611 192 A CB -0.070 18.919 19.000 -0.019 0.000 0.832 192 A HN 0.400 nan 8.150 nan 0.000 0.442 193 K N -2.199 118.205 120.400 0.005 0.000 3.239 193 K HA -0.183 4.137 4.320 -0.000 0.000 0.270 193 K C 0.749 177.355 176.600 0.010 0.000 1.049 193 K CA 0.304 56.597 56.287 0.009 0.000 0.769 193 K CB -2.250 30.255 32.500 0.008 0.000 1.305 193 K HN 1.678 nan 8.250 nan 0.000 0.469 194 G N 0.081 108.888 108.800 0.012 0.000 2.228 194 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.270 194 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.270 194 G C 0.987 175.895 174.900 0.013 0.000 0.976 194 G CA 0.954 46.063 45.100 0.015 0.000 0.636 194 G HN 0.528 nan 8.290 nan 0.000 0.542 195 R N -0.483 120.021 120.500 0.008 0.000 2.120 195 R HA 0.212 4.552 4.340 -0.000 0.000 0.234 195 R C 1.095 177.401 176.300 0.010 0.000 1.123 195 R CA 1.246 57.351 56.100 0.009 0.000 0.975 195 R CB 0.026 30.329 30.300 0.005 0.000 0.866 195 R HN 0.511 nan 8.270 nan 0.000 0.446 196 I N 0.246 120.816 120.570 -0.000 0.000 2.647 196 I HA 0.171 4.341 4.170 -0.000 0.000 0.295 196 I C -0.572 175.541 176.117 -0.007 0.000 1.078 196 I CA -1.059 60.239 61.300 -0.003 0.000 1.048 196 I CB 2.813 40.794 38.000 -0.032 0.000 1.239 196 I HN -0.262 nan 8.210 nan 0.000 0.421 197 V N 6.326 126.243 119.914 0.004 0.000 2.470 197 V HA 0.098 4.218 4.120 -0.000 0.000 0.276 197 V C 0.117 176.201 176.094 -0.017 0.000 1.040 197 V CA -0.226 62.078 62.300 0.006 0.000 1.008 197 V CB 1.286 33.118 31.823 0.016 0.000 0.990 197 V HN 0.354 nan 8.190 nan 0.000 0.477 198 V N 7.732 127.637 119.914 -0.015 0.000 2.364 198 V HA 0.375 4.495 4.120 -0.000 0.000 0.272 198 V C 0.211 176.307 176.094 0.003 0.000 1.036 198 V CA -0.269 62.010 62.300 -0.036 0.000 0.880 198 V CB 1.255 33.052 31.823 -0.044 0.000 0.991 198 V HN 0.804 nan 8.190 nan 0.000 0.460 199 M N 8.796 128.398 119.600 0.003 0.000 2.061 199 M HA 0.381 4.861 4.480 -0.000 0.000 0.346 199 M C -2.566 173.773 176.300 0.065 0.000 1.112 199 M CA -1.776 53.557 55.300 0.055 0.000 1.021 199 M CB 1.800 34.434 32.600 0.057 0.000 1.530 199 M HN 0.308 nan 8.290 nan 0.000 0.437 200 P HA 0.211 nan 4.420 nan 0.000 0.271 200 P C -0.351 177.025 177.300 0.127 0.000 1.220 200 P CA 0.058 63.208 63.100 0.083 0.000 0.768 200 P CB 0.878 32.611 31.700 0.057 0.000 0.848 201 G N 0.971 109.816 108.800 0.075 0.000 2.638 201 G HA2 0.690 4.650 3.960 -0.000 0.000 0.302 201 G HA3 0.690 4.650 3.960 -0.000 0.000 0.302 201 G C -0.348 174.576 174.900 0.039 0.000 1.365 201 G CA -0.400 44.741 45.100 0.068 0.000 0.987 201 G HN 0.722 nan 8.290 nan 0.000 0.495 202 G N 0.143 108.979 108.800 0.061 0.000 2.419 202 G HA2 0.424 4.384 3.960 -0.000 0.000 0.061 202 G HA3 0.424 4.384 3.960 -0.000 0.000 0.061 202 G C 0.717 175.645 174.900 0.047 0.000 0.907 202 G CA 0.508 45.630 45.100 0.037 0.000 1.174 202 G HN 1.475 nan 8.290 nan 0.000 0.468 203 G N 0.556 109.374 108.800 0.031 0.000 3.383 203 G HA2 0.434 4.394 3.960 -0.000 0.000 0.251 203 G HA3 0.434 4.394 3.960 -0.000 0.000 0.251 203 G C 0.556 175.472 174.900 0.026 0.000 1.203 203 G CA -0.253 44.862 45.100 0.026 0.000 0.852 203 G HN 0.550 nan 8.290 nan 0.000 0.531 204 I N 2.742 123.339 120.570 0.045 0.000 2.769 204 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 204 I C 0.347 176.483 176.117 0.031 0.000 1.173 204 I CA 0.653 61.973 61.300 0.033 0.000 1.389 204 I CB -0.182 37.867 38.000 0.081 0.000 1.404 204 I HN 0.025 nan 8.210 nan 0.000 0.544 205 T N 2.610 117.162 114.554 -0.003 0.000 2.864 205 T HA 0.163 4.513 4.350 -0.000 0.000 0.289 205 T C 0.935 175.620 174.700 -0.026 0.000 1.082 205 T CA -0.710 61.390 62.100 -0.000 0.000 1.009 205 T CB 1.624 70.494 68.868 0.003 0.000 1.234 205 T HN 0.634 nan 8.240 nan 0.000 0.526 206 D N 0.705 121.096 120.400 -0.014 0.000 2.190 206 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 206 D C 1.429 177.710 176.300 -0.033 0.000 0.992 206 D CA 1.120 55.106 54.000 -0.024 0.000 0.854 206 D CB -0.109 40.687 40.800 -0.007 0.000 0.936 206 D HN 0.419 nan 8.370 nan 0.000 0.462 207 R N 0.271 120.755 120.500 -0.026 0.000 2.316 207 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 207 R C 1.047 177.325 176.300 -0.037 0.000 1.029 207 R CA 1.065 57.149 56.100 -0.026 0.000 1.018 207 R CB -0.106 30.184 30.300 -0.017 0.000 0.888 207 R HN 0.410 nan 8.270 nan 0.000 0.471 208 N N -1.196 117.473 118.700 -0.051 0.000 2.036 208 N HA -0.047 4.693 4.740 -0.000 0.000 0.228 208 N C 1.139 176.586 175.510 -0.105 0.000 1.368 208 N CA -0.151 52.861 53.050 -0.064 0.000 0.846 208 N CB -0.168 38.291 38.487 -0.047 0.000 1.145 208 N HN 0.092 nan 8.380 nan 0.000 0.502 209 L N 1.038 122.177 121.223 -0.139 0.000 1.970 209 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 209 L C 2.584 179.301 176.870 -0.255 0.000 1.071 209 L CA 1.907 56.597 54.840 -0.250 0.000 0.751 209 L CB -0.262 41.616 42.059 -0.302 0.000 0.889 209 L HN 0.262 nan 8.230 nan 0.000 0.432 210 Q N -0.243 119.447 119.800 -0.183 0.000 2.062 210 Q HA -0.288 4.052 4.340 -0.000 0.000 0.209 210 Q C 2.240 178.159 176.000 -0.135 0.000 0.996 210 Q CA 2.125 57.838 55.803 -0.150 0.000 0.859 210 Q CB -0.065 28.622 28.738 -0.087 0.000 0.920 210 Q HN 0.478 nan 8.270 nan 0.000 0.415 211 R N -0.335 120.102 120.500 -0.105 0.000 2.193 211 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 211 R C 2.178 178.420 176.300 -0.097 0.000 1.110 211 R CA 1.041 57.092 56.100 -0.083 0.000 0.988 211 R CB -0.159 30.105 30.300 -0.060 0.000 0.871 211 R HN 0.393 nan 8.270 nan 0.000 0.458 212 I N 0.325 120.814 120.570 -0.134 0.000 2.400 212 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 212 I C 2.175 178.190 176.117 -0.171 0.000 1.109 212 I CA 0.872 62.090 61.300 -0.136 0.000 1.425 212 I CB -0.056 37.857 38.000 -0.145 0.000 1.094 212 I HN 0.082 nan 8.210 nan 0.000 0.425 213 L N 0.350 121.415 121.223 -0.264 0.000 2.023 213 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 213 L C 2.390 179.147 176.870 -0.188 0.000 1.073 213 L CA 1.503 56.145 54.840 -0.329 0.000 0.745 213 L CB -0.507 41.183 42.059 -0.615 0.000 0.900 213 L HN 0.208 nan 8.230 nan 0.000 0.435 214 E N -0.157 119.961 120.200 -0.136 0.000 2.265 214 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 214 E C 2.073 178.645 176.600 -0.047 0.000 0.996 214 E CA 0.835 57.199 56.400 -0.059 0.000 0.832 214 E CB -0.148 29.526 29.700 -0.043 0.000 0.756 214 E HN 0.564 nan 8.360 nan 0.000 0.491 215 G N 0.708 109.470 108.800 -0.064 0.000 2.411 215 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.213 215 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.213 215 G C 1.705 176.584 174.900 -0.034 0.000 1.166 215 G CA 0.846 45.919 45.100 -0.044 0.000 0.802 215 G HN 0.360 nan 8.290 nan 0.000 0.533 216 S N -0.875 114.796 115.700 -0.048 0.000 2.475 216 S HA 0.383 4.852 4.470 -0.000 0.000 0.224 216 S C 1.578 176.169 174.600 -0.015 0.000 1.042 216 S CA 0.946 59.128 58.200 -0.029 0.000 0.935 216 S CB 0.065 63.245 63.200 -0.033 0.000 0.801 216 S HN 1.538 nan 8.310 nan 0.000 0.509 217 G N 1.593 110.378 108.800 -0.025 0.000 2.368 217 G HA2 0.146 4.106 3.960 -0.000 0.000 0.290 217 G HA3 0.146 4.106 3.960 -0.000 0.000 0.290 217 G C -0.058 174.870 174.900 0.046 0.000 1.098 217 G CA -0.123 44.991 45.100 0.023 0.000 1.073 217 G HN 1.151 nan 8.290 nan 0.000 0.511 218 A N 0.045 122.867 122.820 0.003 0.000 2.325 218 A HA 0.908 5.228 4.320 -0.000 0.000 0.333 218 A C 1.243 178.927 177.584 0.166 0.000 1.155 218 A CA 0.671 52.737 52.037 0.047 0.000 0.814 218 A CB 1.039 20.043 19.000 0.006 0.000 1.206 218 A HN 0.693 nan 8.150 nan 0.000 0.482 219 T N 1.005 115.686 114.554 0.212 0.000 2.735 219 T HA 0.039 4.389 4.350 -0.000 0.000 0.256 219 T C 0.548 175.443 174.700 0.325 0.000 1.042 219 T CA 1.417 63.706 62.100 0.314 0.000 1.147 219 T CB -0.173 68.795 68.868 0.167 0.000 0.865 219 T HN 0.750 nan 8.240 nan 0.000 0.421 220 E N 0.422 120.731 120.200 0.181 0.000 2.221 220 E HA 0.596 4.946 4.350 -0.000 0.000 0.268 220 E C -1.252 175.448 176.600 0.167 0.000 0.933 220 E CA -0.895 55.575 56.400 0.117 0.000 0.809 220 E CB 1.653 31.352 29.700 -0.001 0.000 1.190 220 E HN 0.411 nan 8.360 nan 0.000 0.406 221 F N -0.911 119.029 119.950 -0.017 0.000 2.601 221 F HA 0.462 4.989 4.527 -0.000 0.000 0.309 221 F C -0.931 174.878 175.800 0.015 0.000 1.089 221 F CA -1.109 56.883 58.000 -0.013 0.000 0.940 221 F CB 1.237 40.202 39.000 -0.058 0.000 1.273 221 F HN 0.375 nan 8.300 nan 0.000 0.450 222 H N 2.645 121.738 119.070 0.038 0.000 2.467 222 H HA 0.742 5.298 4.556 -0.000 0.000 0.331 222 H C -0.540 174.838 175.328 0.084 0.000 1.120 222 H CA -0.015 56.014 56.048 -0.031 0.000 1.270 222 H CB 1.806 31.560 29.762 -0.012 0.000 1.466 222 H HN 1.200 nan 8.280 nan 0.000 0.504 223 C N 2.149 121.412 119.300 -0.062 0.000 3.188 223 C HA 0.797 5.257 4.460 -0.000 0.000 0.375 223 C C -1.275 173.698 174.990 -0.028 0.000 2.362 223 C CA -0.106 58.985 59.018 0.122 0.000 1.150 223 C CB 1.106 28.958 27.740 0.186 0.000 2.728 223 C HN 0.954 nan 8.230 nan 0.000 0.419 224 S N -0.220 115.503 115.700 0.038 0.000 2.556 224 S HA 0.706 5.175 4.470 -0.000 0.000 0.280 224 S C -0.825 173.794 174.600 0.032 0.000 1.141 224 S CA 0.299 58.506 58.200 0.012 0.000 0.883 224 S CB 0.883 64.101 63.200 0.030 0.000 1.103 224 S HN 2.481 nan 8.310 nan 0.000 0.453 225 A N 2.221 125.054 122.820 0.021 0.000 3.257 225 A HA 0.570 4.890 4.320 -0.000 0.000 0.308 225 A C 0.292 177.888 177.584 0.020 0.000 1.175 225 A CA -0.699 51.354 52.037 0.026 0.000 1.018 225 A CB -0.151 18.865 19.000 0.026 0.000 1.088 225 A HN 0.694 nan 8.150 nan 0.000 0.567 226 R N 0.620 121.133 120.500 0.022 0.000 2.531 226 R HA 0.577 4.917 4.340 -0.000 0.000 0.273 226 R C 0.473 176.783 176.300 0.017 0.000 1.070 226 R CA 0.374 56.485 56.100 0.018 0.000 1.112 226 R CB 1.139 31.451 30.300 0.021 0.000 1.049 226 R HN 0.595 nan 8.270 nan 0.000 0.508 227 S N -0.371 115.337 115.700 0.014 0.000 2.697 227 S HA 0.493 4.963 4.470 -0.000 0.000 0.289 227 S C -0.525 174.081 174.600 0.010 0.000 1.149 227 S CA -0.876 57.331 58.200 0.011 0.000 0.850 227 S CB 1.856 65.062 63.200 0.010 0.000 1.151 227 S HN 0.615 nan 8.310 nan 0.000 0.491 228 T N -0.177 114.382 114.554 0.008 0.000 2.902 228 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 228 T C -0.406 174.297 174.700 0.005 0.000 1.009 228 T CA -0.795 61.309 62.100 0.006 0.000 1.051 228 T CB 0.868 69.739 68.868 0.004 0.000 0.999 228 T HN 0.768 nan 8.240 nan 0.000 0.474 229 R N 0.884 121.387 120.500 0.004 0.000 2.837 229 R HA 0.423 4.763 4.340 -0.000 0.000 0.271 229 R C -1.372 174.930 176.300 0.002 0.000 0.993 229 R CA -0.909 55.193 56.100 0.004 0.000 0.931 229 R CB 1.883 32.186 30.300 0.005 0.000 1.206 229 R HN 0.756 nan 8.270 nan 0.000 0.474 230 D N 0.508 120.909 120.400 0.002 0.000 2.308 230 D HA 0.032 4.672 4.640 -0.000 0.000 0.251 230 D C -0.348 175.953 176.300 0.002 0.000 1.127 230 D CA 0.403 54.404 54.000 0.001 0.000 0.876 230 D CB 1.270 42.070 40.800 0.001 0.000 1.176 230 D HN 0.314 nan 8.370 nan 0.000 0.446 231 S N 2.076 117.776 115.700 -0.000 0.000 2.560 231 S HA 0.262 4.732 4.470 -0.000 0.000 0.284 231 S C 1.552 176.155 174.600 0.006 0.000 1.327 231 S CA -0.027 58.175 58.200 0.002 0.000 1.055 231 S CB 0.772 63.971 63.200 -0.002 0.000 0.868 231 S HN 0.563 nan 8.310 nan 0.000 0.506 232 G N 4.435 113.241 108.800 0.011 0.000 2.776 232 G HA2 0.049 4.009 3.960 -0.000 0.000 0.209 232 G HA3 0.049 4.009 3.960 -0.000 0.000 0.209 232 G C 0.567 175.480 174.900 0.023 0.000 1.145 232 G CA -0.083 45.027 45.100 0.015 0.000 0.791 232 G HN 0.660 nan 8.290 nan 0.000 0.530 233 M N 0.678 120.291 119.600 0.022 0.000 2.307 233 M HA 0.138 4.617 4.480 -0.000 0.000 0.346 233 M C 0.883 177.210 176.300 0.045 0.000 1.552 233 M CA 0.472 55.794 55.300 0.036 0.000 1.116 233 M CB 1.051 33.663 32.600 0.021 0.000 1.889 233 M HN 0.042 nan 8.290 nan 0.000 0.460 234 K N 2.341 122.788 120.400 0.079 0.000 2.426 234 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 234 K C -0.322 176.380 176.600 0.169 0.000 1.028 234 K CA 0.491 56.835 56.287 0.094 0.000 1.047 234 K CB 0.390 32.940 32.500 0.083 0.000 0.821 234 K HN 0.463 nan 8.250 nan 0.000 0.513 235 F N 0.683 120.634 119.950 0.001 0.000 2.573 235 F HA 0.407 4.934 4.527 -0.000 0.000 0.316 235 F C -0.944 174.857 175.800 0.001 0.000 1.148 235 F CA -0.901 57.100 58.000 0.001 0.000 0.940 235 F CB 1.287 40.288 39.000 0.001 0.000 1.214 235 F HN -0.350 nan 8.300 nan 0.000 0.448 236 R N 3.542 123.539 120.500 -0.838 0.000 2.905 236 R HA 0.480 4.820 4.340 -0.000 0.000 0.260 236 R C -0.963 174.847 176.300 -0.818 0.000 1.086 236 R CA -0.886 54.792 56.100 -0.704 0.000 0.978 236 R CB 1.942 32.063 30.300 -0.298 0.000 1.215 236 R HN 0.767 nan 8.270 nan 0.000 0.480 237 N N -1.362 117.075 118.700 -0.438 0.000 2.992 237 N HA 0.139 4.879 4.740 -0.000 0.000 0.338 237 N C 0.424 175.844 175.510 -0.150 0.000 1.376 237 N CA 0.262 53.149 53.050 -0.273 0.000 0.778 237 N CB 1.392 39.789 38.487 -0.150 0.000 1.232 237 N HN 0.553 nan 8.380 nan 0.000 0.581 238 S N -1.345 114.305 115.700 -0.084 0.000 2.499 238 S HA 0.206 4.676 4.470 -0.000 0.000 0.225 238 S C 0.331 174.907 174.600 -0.042 0.000 1.050 238 S CA -0.054 58.114 58.200 -0.053 0.000 0.928 238 S CB -0.118 63.065 63.200 -0.029 0.000 0.803 238 S HN 0.514 nan 8.310 nan 0.000 0.506 239 S N 0.652 116.330 115.700 -0.037 0.000 2.595 239 S HA 0.760 5.229 4.470 -0.000 0.000 0.281 239 S C -0.331 174.255 174.600 -0.024 0.000 1.117 239 S CA -0.831 57.354 58.200 -0.026 0.000 0.873 239 S CB 1.535 64.726 63.200 -0.016 0.000 1.108 239 S HN 0.138 nan 8.310 nan 0.000 0.477 253 L N 1.548 122.771 121.223 0.001 0.000 2.409 253 L HA 0.664 5.004 4.340 -0.000 0.000 0.262 253 L C -0.361 176.512 176.870 0.006 0.000 0.992 253 L CA -0.951 53.892 54.840 0.004 0.000 0.817 253 L CB 2.501 44.562 42.059 0.005 0.000 1.350 253 L HN 0.418 nan 8.230 nan 0.000 0.411 254 K N 1.860 122.265 120.400 0.008 0.000 2.682 254 K HA 0.394 4.714 4.320 -0.000 0.000 0.189 254 K C -1.032 175.575 176.600 0.011 0.000 1.062 254 K CA -0.354 55.939 56.287 0.010 0.000 0.997 254 K CB 1.279 33.786 32.500 0.012 0.000 1.405 254 K HN 0.259 nan 8.250 nan 0.000 0.588 255 V N 1.267 121.187 119.914 0.010 0.000 2.614 255 V HA 0.088 4.208 4.120 -0.000 0.000 0.291 255 V C 0.709 176.810 176.094 0.011 0.000 1.049 255 V CA -0.472 61.834 62.300 0.010 0.000 1.038 255 V CB 1.173 33.001 31.823 0.009 0.000 0.980 255 V HN 0.493 nan 8.190 nan 0.000 0.481 256 T N 3.559 118.119 114.554 0.010 0.000 2.901 256 T HA 0.137 4.487 4.350 -0.000 0.000 0.301 256 T C -0.198 174.508 174.700 0.009 0.000 1.012 256 T CA -0.112 61.994 62.100 0.010 0.000 1.135 256 T CB 0.247 69.119 68.868 0.007 0.000 0.936 256 T HN 0.682 nan 8.240 nan 0.000 0.539 257 D N 2.164 122.571 120.400 0.011 0.000 2.249 257 D HA 0.260 4.900 4.640 -0.000 0.000 0.246 257 D C 1.325 177.632 176.300 0.012 0.000 1.114 257 D CA -0.585 53.422 54.000 0.011 0.000 0.854 257 D CB 1.573 42.380 40.800 0.013 0.000 1.132 257 D HN 0.172 nan 8.370 nan 0.000 0.461 258 V N 2.302 122.223 119.914 0.011 0.000 2.237 258 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 258 V C 2.548 178.651 176.094 0.015 0.000 1.046 258 V CA 2.194 64.501 62.300 0.012 0.000 1.007 258 V CB -0.895 30.934 31.823 0.010 0.000 0.638 258 V HN 0.736 nan 8.190 nan 0.000 0.445 259 T N -0.304 114.258 114.554 0.014 0.000 2.665 259 T HA -0.307 4.043 4.350 -0.000 0.000 0.268 259 T C 1.936 176.646 174.700 0.018 0.000 1.035 259 T CA 2.299 64.407 62.100 0.015 0.000 1.151 259 T CB -0.268 68.607 68.868 0.012 0.000 0.862 259 T HN 0.533 nan 8.240 nan 0.000 0.438 260 K N -0.054 120.357 120.400 0.018 0.000 2.057 260 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 260 K C 2.338 178.956 176.600 0.031 0.000 1.050 260 K CA 1.254 57.554 56.287 0.022 0.000 0.935 260 K CB -0.355 32.158 32.500 0.021 0.000 0.715 260 K HN 0.211 nan 8.250 nan 0.000 0.439 261 V N 1.158 121.090 119.914 0.029 0.000 2.407 261 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 261 V C 2.330 178.451 176.094 0.044 0.000 1.055 261 V CA 1.636 63.958 62.300 0.037 0.000 1.049 261 V CB -0.376 31.459 31.823 0.021 0.000 0.662 261 V HN 0.261 nan 8.190 nan 0.000 0.455 262 R N -0.526 119.994 120.500 0.033 0.000 2.115 262 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 262 R C 2.331 178.652 176.300 0.036 0.000 1.100 262 R CA 1.670 57.790 56.100 0.033 0.000 0.980 262 R CB -0.302 30.012 30.300 0.024 0.000 0.875 262 R HN 0.521 nan 8.270 nan 0.000 0.445 263 T N 1.042 115.614 114.554 0.031 0.000 2.821 263 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 263 T C 1.649 176.369 174.700 0.034 0.000 1.046 263 T CA 0.969 63.085 62.100 0.027 0.000 1.139 263 T CB -0.059 68.820 68.868 0.018 0.000 0.871 263 T HN 0.159 nan 8.240 nan 0.000 0.454 264 L N 1.005 122.257 121.223 0.048 0.000 2.131 264 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 264 L C 2.641 179.571 176.870 0.101 0.000 1.092 264 L CA 0.756 55.638 54.840 0.069 0.000 0.759 264 L CB -0.440 41.688 42.059 0.115 0.000 0.903 264 L HN 0.193 nan 8.230 nan 0.000 0.435 265 N N 0.138 118.896 118.700 0.097 0.000 2.080 265 N HA -0.120 4.620 4.740 -0.000 0.000 0.189 265 N C 1.913 177.474 175.510 0.086 0.000 1.036 265 N CA 1.533 54.647 53.050 0.105 0.000 0.846 265 N CB -0.222 38.311 38.487 0.077 0.000 1.015 265 N HN 0.273 nan 8.380 nan 0.000 0.423 266 A N 1.366 124.221 122.820 0.058 0.000 1.892 266 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 266 A C 2.378 179.990 177.584 0.047 0.000 1.188 266 A CA 1.337 53.401 52.037 0.045 0.000 0.631 266 A CB -0.905 18.114 19.000 0.030 0.000 0.822 266 A HN 0.325 nan 8.150 nan 0.000 0.447 267 I N -0.455 120.137 120.570 0.036 0.000 2.286 267 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 267 I C 2.920 179.062 176.117 0.040 0.000 1.115 267 I CA 0.989 62.299 61.300 0.017 0.000 1.392 267 I CB -0.282 37.706 38.000 -0.020 0.000 1.065 267 I HN 0.379 nan 8.210 nan 0.000 0.418 268 A N 0.726 123.597 122.820 0.085 0.000 1.898 268 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 268 A C 2.323 180.086 177.584 0.298 0.000 1.181 268 A CA 1.564 53.721 52.037 0.201 0.000 0.620 268 A CB -0.329 18.847 19.000 0.293 0.000 0.819 268 A HN 0.306 nan 8.150 nan 0.000 0.442 269 K N -0.214 120.287 120.400 0.168 0.000 2.076 269 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 269 K C -0.044 176.601 176.600 0.075 0.000 1.051 269 K CA 0.809 57.158 56.287 0.103 0.000 0.949 269 K CB -0.101 32.436 32.500 0.062 0.000 0.726 269 K HN 0.304 nan 8.250 nan 0.000 0.443 270 N N 2.273 121.015 118.700 0.070 0.000 3.115 270 N HA 0.030 4.770 4.740 -0.000 0.000 0.305 270 N C 0.182 175.733 175.510 0.070 0.000 1.305 270 N CA 0.195 53.276 53.050 0.052 0.000 1.154 270 N CB -0.606 37.903 38.487 0.035 0.000 1.454 270 N HN 0.285 nan 8.380 nan 0.000 0.551 271 I N 0.000 120.633 120.570 0.105 0.000 2.984 271 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 271 I CA 0.000 61.393 61.300 0.155 0.000 1.566 271 I CB 0.000 38.140 38.000 0.233 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494