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 1bil_1_B DATA FIRST_RESID -2 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcLY DATA SEQUENCE TAcVYHKLFD ASDSSSYKHN GTELTLRYST GTVSGFLSQD IITVGGITVT DATA SEQUENCE XQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSSLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRXLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ EKKLcTLAIH AMDIPPPTGP DATA SEQUENCE TWALGATFIR KFYTEFDRRN NRIGFALAR 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.912 174.900 0.021 0.000 0.946 -2 G CA 0.000 45.108 45.100 0.014 0.000 0.502 -1 N N 0.705 119.418 118.700 0.022 0.000 2.725 -1 N HA 0.561 5.301 4.740 -0.000 0.000 0.248 -1 N C -1.086 174.442 175.510 0.030 0.000 1.402 -1 N CA -0.175 52.892 53.050 0.028 0.000 0.766 -1 N CB 1.481 39.983 38.487 0.024 0.000 1.223 -1 N HN 0.610 nan 8.380 nan 0.000 0.515 0 T N -0.760 113.816 114.554 0.036 0.000 2.896 0 T HA 0.710 5.060 4.350 -0.000 0.000 0.297 0 T C -0.546 174.186 174.700 0.055 0.000 1.108 0 T CA -0.497 61.626 62.100 0.039 0.000 1.004 0 T CB 2.358 71.244 68.868 0.031 0.000 1.159 0 T HN 0.009 nan 8.240 nan 0.000 0.499 1 T N 1.316 115.903 114.554 0.054 0.000 3.193 1 T HA 0.529 4.879 4.350 -0.000 0.000 0.332 1 T C -1.224 173.506 174.700 0.050 0.000 1.208 1 T CA -0.520 61.618 62.100 0.065 0.000 1.080 1 T CB 1.718 70.627 68.868 0.067 0.000 1.180 1 T HN 0.535 nan 8.240 nan 0.000 0.469 2 S N 1.946 117.676 115.700 0.049 0.000 2.596 2 S HA 0.619 5.089 4.470 -0.000 0.000 0.318 2 S C -0.197 174.402 174.600 -0.002 0.000 1.097 2 S CA -0.483 57.731 58.200 0.024 0.000 1.080 2 S CB 1.018 64.232 63.200 0.023 0.000 0.991 2 S HN 0.691 nan 8.310 nan 0.000 0.471 3 S N 3.695 119.393 115.700 -0.003 0.000 2.562 3 S HA 0.656 5.126 4.470 -0.000 0.000 0.275 3 S C -0.650 173.911 174.600 -0.064 0.000 1.281 3 S CA -0.391 57.795 58.200 -0.024 0.000 1.045 3 S CB 0.511 63.719 63.200 0.013 0.000 0.962 3 S HN 0.541 nan 8.310 nan 0.000 0.503 4 V N 6.182 126.017 119.914 -0.131 0.000 2.483 4 V HA 0.437 4.557 4.120 -0.000 0.000 0.297 4 V C -0.222 175.801 176.094 -0.119 0.000 1.027 4 V CA -0.688 61.521 62.300 -0.152 0.000 0.855 4 V CB 1.421 33.050 31.823 -0.324 0.000 0.995 4 V HN 0.872 nan 8.190 nan 0.000 0.424 5 I N 5.484 126.029 120.570 -0.042 0.000 2.529 5 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 5 I C -0.168 175.946 176.117 -0.005 0.000 1.082 5 I CA 0.416 61.712 61.300 -0.008 0.000 1.406 5 I CB 0.646 38.656 38.000 0.017 0.000 1.405 5 I HN 0.370 nan 8.210 nan 0.000 0.548 6 L N 5.455 126.681 121.223 0.006 0.000 2.346 6 L HA 0.502 4.842 4.340 -0.000 0.000 0.274 6 L C -0.191 176.632 176.870 -0.079 0.000 1.007 6 L CA -0.703 54.136 54.840 -0.002 0.000 0.818 6 L CB 1.968 44.075 42.059 0.080 0.000 1.284 6 L HN 0.499 nan 8.230 nan 0.000 0.424 7 T N 1.489 115.875 114.554 -0.280 0.000 2.909 7 T HA 0.209 4.559 4.350 -0.000 0.000 0.286 7 T C -0.263 174.116 174.700 -0.535 0.000 1.002 7 T CA -0.476 61.378 62.100 -0.410 0.000 1.074 7 T CB 1.119 69.596 68.868 -0.650 0.000 0.984 7 T HN 0.610 nan 8.240 nan 0.000 0.495 8 N N 1.346 119.794 118.700 -0.419 0.000 2.407 8 N HA 0.310 5.050 4.740 -0.000 0.000 0.277 8 N C -1.695 173.596 175.510 -0.366 0.000 0.995 8 N CA -0.603 52.063 53.050 -0.641 0.000 0.903 8 N CB 1.006 39.106 38.487 -0.644 0.000 1.218 8 N HN 0.636 nan 8.380 nan 0.000 0.487 9 Y N 5.917 125.956 120.300 -0.435 0.000 2.402 9 Y HA 0.297 4.847 4.550 -0.000 0.000 0.332 9 Y C 0.510 176.292 175.900 -0.197 0.000 0.960 9 Y CA -0.442 57.550 58.100 -0.179 0.000 1.228 9 Y CB 0.550 39.056 38.460 0.076 0.000 1.120 9 Y HN 0.747 nan 8.280 nan 0.000 0.491 10 M N 4.560 123.793 119.600 -0.612 0.000 2.703 10 M HA -0.385 4.095 4.480 -0.000 0.000 0.186 10 M C -0.033 176.061 176.300 -0.342 0.000 0.582 10 M CA 1.508 56.490 55.300 -0.530 0.000 0.578 10 M CB -1.111 31.087 32.600 -0.671 0.000 2.115 10 M HN 0.827 nan 8.290 nan 0.000 0.611 11 D N -1.868 118.348 120.400 -0.306 0.000 3.046 11 D HA -0.172 4.468 4.640 -0.000 0.000 0.210 11 D C 1.088 177.435 176.300 0.079 0.000 1.124 11 D CA 2.008 55.944 54.000 -0.107 0.000 0.986 11 D CB -1.148 39.709 40.800 0.096 0.000 1.118 11 D HN 0.833 nan 8.370 nan 0.000 0.416 12 T N -4.304 110.242 114.554 -0.013 0.000 2.969 12 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 12 T C 0.680 175.492 174.700 0.187 0.000 1.021 12 T CA -0.085 62.109 62.100 0.157 0.000 1.003 12 T CB 0.784 69.717 68.868 0.108 0.000 1.040 12 T HN 0.088 nan 8.240 nan 0.000 0.492 13 Q N 0.334 120.197 119.800 0.105 0.000 2.304 13 Q HA 0.553 4.893 4.340 -0.000 0.000 0.270 13 Q C -2.044 173.951 176.000 -0.009 0.000 1.035 13 Q CA -0.761 55.183 55.803 0.234 0.000 0.781 13 Q CB 2.272 31.306 28.738 0.494 0.000 1.261 13 Q HN 0.414 nan 8.270 nan 0.000 0.444 14 Y N 2.162 122.450 120.300 -0.020 0.000 2.350 14 Y HA 0.500 5.050 4.550 -0.000 0.000 0.338 14 Y C -0.867 175.038 175.900 0.008 0.000 0.961 14 Y CA -0.863 57.114 58.100 -0.205 0.000 1.100 14 Y CB 1.202 39.324 38.460 -0.563 0.000 1.179 14 Y HN 0.498 nan 8.280 nan 0.000 0.454 15 Y N -0.170 120.194 120.300 0.107 0.000 2.597 15 Y HA 0.978 5.528 4.550 -0.000 0.000 0.340 15 Y C -0.337 175.667 175.900 0.174 0.000 1.097 15 Y CA -1.957 56.209 58.100 0.109 0.000 1.037 15 Y CB 1.316 39.778 38.460 0.002 0.000 1.305 15 Y HN 0.673 nan 8.280 nan 0.000 0.463 16 G N 0.147 109.216 108.800 0.449 0.000 2.730 16 G HA2 0.612 4.572 3.960 -0.000 0.000 0.289 16 G HA3 0.612 4.572 3.960 -0.000 0.000 0.289 16 G C -1.726 173.377 174.900 0.339 0.000 1.341 16 G CA -1.265 44.039 45.100 0.340 0.000 0.932 16 G HN 0.653 nan 8.290 nan 0.000 0.481 17 E N -0.911 119.429 120.200 0.233 0.000 2.283 17 E HA 0.555 4.905 4.350 -0.000 0.000 0.271 17 E C -0.249 176.461 176.600 0.182 0.000 1.031 17 E CA -0.363 56.147 56.400 0.184 0.000 0.868 17 E CB 2.181 31.954 29.700 0.121 0.000 1.094 17 E HN 0.560 nan 8.360 nan 0.000 0.401 18 I N -2.528 118.127 120.570 0.141 0.000 2.865 18 I HA 0.744 4.914 4.170 -0.000 0.000 0.302 18 I C -0.277 175.907 176.117 0.111 0.000 1.140 18 I CA -1.141 60.220 61.300 0.102 0.000 1.021 18 I CB 2.313 40.330 38.000 0.028 0.000 1.233 18 I HN 0.464 nan 8.210 nan 0.000 0.427 19 G N 5.147 113.989 108.800 0.071 0.000 2.478 19 G HA2 0.712 4.672 3.960 -0.000 0.000 0.317 19 G HA3 0.712 4.672 3.960 -0.000 0.000 0.317 19 G C -0.812 174.106 174.900 0.031 0.000 1.259 19 G CA -0.701 44.451 45.100 0.086 0.000 0.933 19 G HN 0.586 nan 8.290 nan 0.000 0.478 20 I N 2.139 122.752 120.570 0.072 0.000 2.378 20 I HA 0.663 4.833 4.170 -0.000 0.000 0.291 20 I C 0.805 177.012 176.117 0.150 0.000 0.992 20 I CA -0.327 60.919 61.300 -0.089 0.000 1.154 20 I CB 1.135 38.831 38.000 -0.507 0.000 1.315 20 I HN 0.937 nan 8.210 nan 0.000 0.448 21 G N 4.688 113.578 108.800 0.150 0.000 2.702 21 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.586 21 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.586 21 G C -0.590 174.428 174.900 0.195 0.000 1.321 21 G CA -0.881 44.387 45.100 0.279 0.000 0.870 21 G HN 0.625 nan 8.290 nan 0.000 0.529 22 T N 3.019 117.690 114.554 0.194 0.000 2.906 22 T HA 0.665 5.015 4.350 -0.000 0.000 0.302 22 T C -2.442 172.324 174.700 0.110 0.000 1.002 22 T CA -0.589 61.590 62.100 0.131 0.000 0.988 22 T CB 2.322 71.259 68.868 0.115 0.000 0.972 22 T HN 0.659 nan 8.240 nan 0.000 0.447 23 P HA 0.346 nan 4.420 nan 0.000 0.274 23 P C -2.703 174.658 177.300 0.103 0.000 1.237 23 P CA -1.848 61.300 63.100 0.080 0.000 0.793 23 P CB -0.453 31.280 31.700 0.055 0.000 0.977 24 P HA 0.070 nan 4.420 nan 0.000 0.269 24 P C -0.601 176.767 177.300 0.114 0.000 1.215 24 P CA 0.270 63.441 63.100 0.119 0.000 0.780 24 P CB 0.420 32.170 31.700 0.083 0.000 0.898 25 Q N 0.240 120.146 119.800 0.177 0.000 2.245 25 Q HA 0.451 4.791 4.340 -0.000 0.000 0.256 25 Q C -0.319 175.660 176.000 -0.035 0.000 0.942 25 Q CA -0.525 55.328 55.803 0.083 0.000 0.896 25 Q CB 1.201 30.084 28.738 0.242 0.000 1.272 25 Q HN 0.329 nan 8.270 nan 0.000 0.442 26 T N 2.555 116.950 114.554 -0.265 0.000 2.794 26 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 26 T C -1.004 173.436 174.700 -0.434 0.000 0.987 26 T CA -0.257 61.729 62.100 -0.190 0.000 0.993 26 T CB 0.221 69.039 68.868 -0.083 0.000 0.939 26 T HN 0.253 nan 8.240 nan 0.000 0.449 27 F N 1.403 121.352 119.950 -0.001 0.000 2.593 27 F HA 0.551 5.078 4.527 0.000 0.000 0.320 27 F C 0.504 176.304 175.800 0.001 0.000 1.060 27 F CA -1.274 56.718 58.000 -0.013 0.000 0.940 27 F CB 1.650 40.606 39.000 -0.074 0.000 1.268 27 F HN 0.183 nan 8.300 nan 0.000 0.475 28 K N 1.792 122.310 120.400 0.197 0.000 2.183 28 K HA 0.696 5.016 4.320 -0.000 0.000 0.274 28 K C -1.043 175.604 176.600 0.078 0.000 1.009 28 K CA -0.663 55.726 56.287 0.171 0.000 0.888 28 K CB 1.711 34.286 32.500 0.125 0.000 1.078 28 K HN 0.489 nan 8.250 nan 0.000 0.459 29 V N -0.735 119.178 119.914 -0.003 0.000 3.102 29 V HA 0.595 4.715 4.120 -0.000 0.000 0.312 29 V C -0.732 175.132 176.094 -0.382 0.000 1.135 29 V CA -1.036 61.084 62.300 -0.300 0.000 1.022 29 V CB 1.964 33.456 31.823 -0.550 0.000 1.056 29 V HN 0.354 nan 8.190 nan 0.000 0.436 30 V N 2.083 121.612 119.914 -0.643 0.000 2.398 30 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 30 V C -0.782 175.069 176.094 -0.404 0.000 1.026 30 V CA -0.144 61.852 62.300 -0.506 0.000 0.868 30 V CB 1.299 32.597 31.823 -0.876 0.000 0.982 30 V HN 0.728 nan 8.190 nan 0.000 0.443 31 F N 3.455 123.394 119.950 -0.019 0.000 2.368 31 F HA 0.343 4.870 4.527 -0.000 0.000 0.362 31 F C 0.378 176.214 175.800 0.060 0.000 1.137 31 F CA -0.625 57.412 58.000 0.061 0.000 1.161 31 F CB 0.635 39.744 39.000 0.183 0.000 1.265 31 F HN 0.477 nan 8.300 nan 0.000 0.530 32 D N 1.669 122.086 120.400 0.029 0.000 2.392 32 D HA 0.134 4.774 4.640 -0.000 0.000 0.228 32 D C 1.055 177.336 176.300 -0.030 0.000 1.074 32 D CA -0.411 53.581 54.000 -0.014 0.000 0.838 32 D CB 1.124 41.915 40.800 -0.014 0.000 1.067 32 D HN 0.495 nan 8.370 nan 0.000 0.511 33 T N 0.147 114.608 114.554 -0.155 0.000 3.118 33 T HA 0.071 4.421 4.350 -0.000 0.000 0.260 33 T C 1.693 176.476 174.700 0.138 0.000 1.139 33 T CA 0.343 62.355 62.100 -0.146 0.000 1.085 33 T CB 0.040 68.506 68.868 -0.670 0.000 0.934 33 T HN 0.348 nan 8.240 nan 0.000 0.518 34 G N 0.903 109.774 108.800 0.120 0.000 2.985 34 G HA2 0.389 4.349 3.960 -0.000 0.000 0.209 34 G HA3 0.389 4.349 3.960 -0.000 0.000 0.209 34 G C 0.397 175.420 174.900 0.205 0.000 1.165 34 G CA 0.206 45.417 45.100 0.184 0.000 0.776 34 G HN 0.832 nan 8.290 nan 0.000 0.541 35 S N -2.074 113.744 115.700 0.197 0.000 2.643 35 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 35 S C 0.045 174.737 174.600 0.154 0.000 1.166 35 S CA 0.131 58.449 58.200 0.197 0.000 0.815 35 S CB 1.553 64.931 63.200 0.296 0.000 1.139 35 S HN 0.047 nan 8.310 nan 0.000 0.472 36 S N 0.102 115.882 115.700 0.133 0.000 2.666 36 S HA 0.354 4.824 4.470 -0.000 0.000 0.239 36 S C -0.343 174.312 174.600 0.090 0.000 1.031 36 S CA -0.477 57.784 58.200 0.101 0.000 1.015 36 S CB -0.453 62.807 63.200 0.100 0.000 0.981 36 S HN 0.701 nan 8.310 nan 0.000 0.547 37 N N 1.208 119.984 118.700 0.126 0.000 2.456 37 N HA 0.547 5.287 4.740 -0.000 0.000 0.296 37 N C -1.063 174.523 175.510 0.127 0.000 1.102 37 N CA -0.492 52.641 53.050 0.139 0.000 0.924 37 N CB 1.459 40.049 38.487 0.173 0.000 1.186 37 N HN -0.085 nan 8.380 nan 0.000 0.492 38 V N 2.646 122.613 119.914 0.089 0.000 2.394 38 V HA 0.550 4.670 4.120 -0.000 0.000 0.282 38 V C -0.539 175.631 176.094 0.127 0.000 1.031 38 V CA -0.625 61.667 62.300 -0.013 0.000 0.881 38 V CB 0.166 31.959 31.823 -0.050 0.000 0.982 38 V HN 0.680 nan 8.190 nan 0.000 0.451 39 W N 5.086 126.337 121.300 -0.083 0.000 3.217 39 W HA 0.852 5.512 4.660 0.000 0.000 0.323 39 W C -1.569 174.832 176.519 -0.196 0.000 1.216 39 W CA -1.165 56.128 57.345 -0.087 0.000 1.194 39 W CB 1.378 30.794 29.460 -0.074 0.000 1.397 39 W HN 0.542 nan 8.180 nan 0.000 0.537 40 V N -1.367 118.634 119.914 0.145 0.000 3.130 40 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 40 V C -2.942 173.210 176.094 0.096 0.000 1.158 40 V CA -3.065 59.166 62.300 -0.115 0.000 1.029 40 V CB 1.829 33.170 31.823 -0.803 0.000 1.057 40 V HN 0.315 nan 8.190 nan 0.000 0.436 41 P HA 0.336 nan 4.420 nan 0.000 0.275 41 P C -0.541 176.840 177.300 0.136 0.000 1.227 41 P CA 0.250 63.410 63.100 0.100 0.000 0.781 41 P CB 1.129 32.905 31.700 0.126 0.000 0.906 42 S N 0.849 116.602 115.700 0.088 0.000 2.525 42 S HA 0.184 4.654 4.470 -0.000 0.000 0.278 42 S C 1.529 176.207 174.600 0.131 0.000 1.234 42 S CA -0.220 58.062 58.200 0.136 0.000 1.058 42 S CB 0.199 63.445 63.200 0.077 0.000 0.983 42 S HN 0.460 nan 8.310 nan 0.000 0.495 43 S N 4.327 120.106 115.700 0.130 0.000 2.419 43 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 43 S C 1.093 175.739 174.600 0.077 0.000 1.019 43 S CA 1.007 59.254 58.200 0.079 0.000 0.982 43 S CB -0.441 62.771 63.200 0.021 0.000 0.789 43 S HN 0.763 nan 8.310 nan 0.000 0.490 44 K N 0.527 120.998 120.400 0.118 0.000 2.632 44 K HA 0.226 4.546 4.320 -0.000 0.000 0.196 44 K C 0.765 177.439 176.600 0.123 0.000 1.023 44 K CA -0.087 56.279 56.287 0.131 0.000 1.098 44 K CB -0.559 32.069 32.500 0.213 0.000 0.862 44 K HN 0.491 nan 8.250 nan 0.000 0.504 45 c N -0.583 118.072 118.600 0.091 0.000 2.517 45 c HA 0.213 4.783 4.570 -0.000 0.000 0.357 45 c C 1.433 175.585 174.090 0.103 0.000 1.485 45 c CA -0.464 55.904 56.329 0.066 0.000 2.148 45 c CB 0.105 42.616 42.510 0.001 0.000 2.019 45 c HN 0.622 nan 8.230 nan 0.000 0.576 46 L N -0.659 120.553 121.223 -0.018 0.000 4.081 46 L HA -0.212 4.128 4.340 -0.000 0.000 0.374 46 L C -0.112 176.646 176.870 -0.186 0.000 0.713 46 L CA 1.920 56.677 54.840 -0.138 0.000 2.809 46 L CB -2.121 39.787 42.059 -0.253 0.000 0.820 46 L HN 0.825 nan 8.230 nan 0.000 0.697 47 Y N 1.190 121.498 120.300 0.014 0.000 2.486 47 Y HA 0.289 4.839 4.550 -0.000 0.000 0.348 47 Y C 2.004 177.921 175.900 0.029 0.000 1.000 47 Y CA 0.354 58.474 58.100 0.033 0.000 1.253 47 Y CB 0.593 39.068 38.460 0.026 0.000 1.140 47 Y HN 0.244 nan 8.280 nan 0.000 0.526 48 T N -1.038 113.640 114.554 0.207 0.000 2.915 48 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 48 T C 2.150 176.986 174.700 0.228 0.000 1.071 48 T CA 0.849 63.070 62.100 0.202 0.000 1.132 48 T CB -0.202 68.907 68.868 0.401 0.000 0.878 48 T HN 0.682 nan 8.240 nan 0.000 0.479 49 A N 1.282 124.285 122.820 0.306 0.000 1.884 49 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 49 A C 2.763 180.515 177.584 0.280 0.000 1.197 49 A CA 1.879 54.126 52.037 0.350 0.000 0.637 49 A CB -1.595 17.597 19.000 0.321 0.000 0.827 49 A HN 0.713 nan 8.150 nan 0.000 0.450 50 c N -1.364 117.327 118.600 0.151 0.000 2.436 50 c HA -0.077 4.493 4.570 -0.000 0.000 0.277 50 c C 2.662 176.736 174.090 -0.028 0.000 1.241 50 c CA 0.929 57.309 56.329 0.085 0.000 1.721 50 c CB -1.462 41.085 42.510 0.062 0.000 2.043 50 c HN 0.468 nan 8.230 nan 0.000 0.472 51 V N -0.384 119.421 119.914 -0.182 0.000 2.527 51 V HA -0.234 3.886 4.120 -0.000 0.000 0.255 51 V C 1.050 176.739 176.094 -0.674 0.000 1.081 51 V CA 1.872 63.889 62.300 -0.472 0.000 1.092 51 V CB -0.812 30.603 31.823 -0.680 0.000 0.673 51 V HN 0.699 nan 8.190 nan 0.000 0.470 52 Y N -1.246 119.025 120.300 -0.049 0.000 2.781 52 Y HA 0.578 5.128 4.550 -0.000 0.000 0.326 52 Y C 0.251 175.907 175.900 -0.407 0.000 1.019 52 Y CA -0.684 57.291 58.100 -0.208 0.000 1.372 52 Y CB -0.138 38.163 38.460 -0.265 0.000 1.260 52 Y HN 0.323 nan 8.280 nan 0.000 0.546 53 H N -1.140 117.965 119.070 0.057 0.000 3.046 53 H HA 0.293 4.848 4.556 -0.000 0.000 0.363 53 H C -0.822 174.554 175.328 0.080 0.000 1.203 53 H CA -1.473 54.615 56.048 0.066 0.000 1.169 53 H CB 1.525 31.329 29.762 0.069 0.000 1.851 53 H HN 0.029 nan 8.280 nan 0.000 0.546 54 K N 2.204 122.749 120.400 0.243 0.000 2.489 54 K HA 0.181 4.501 4.320 -0.000 0.000 0.278 54 K C -1.097 175.730 176.600 0.378 0.000 1.000 54 K CA 0.155 56.551 56.287 0.182 0.000 1.012 54 K CB 0.304 32.800 32.500 -0.007 0.000 0.903 54 K HN 0.356 nan 8.250 nan 0.000 0.485 55 L N 4.317 125.738 121.223 0.330 0.000 2.342 55 L HA 0.447 4.787 4.340 -0.000 0.000 0.271 55 L C -0.412 176.781 176.870 0.539 0.000 1.008 55 L CA -1.154 53.921 54.840 0.392 0.000 0.818 55 L CB 1.059 43.237 42.059 0.199 0.000 1.296 55 L HN 0.520 nan 8.230 nan 0.000 0.427 56 F N 1.978 122.138 119.950 0.349 0.000 2.445 56 F HA 0.235 4.762 4.527 -0.000 0.000 0.359 56 F C 0.136 176.052 175.800 0.194 0.000 1.101 56 F CA -0.422 57.788 58.000 0.351 0.000 1.177 56 F CB 0.574 39.676 39.000 0.170 0.000 1.110 56 F HN 0.380 nan 8.300 nan 0.000 0.522 57 D N 5.456 125.599 120.400 -0.428 0.000 2.485 57 D HA 0.329 4.969 4.640 -0.000 0.000 0.229 57 D C 0.897 176.693 176.300 -0.841 0.000 1.101 57 D CA 0.112 53.818 54.000 -0.490 0.000 0.906 57 D CB 1.334 42.006 40.800 -0.214 0.000 1.019 57 D HN 0.716 nan 8.370 nan 0.000 0.516 58 A N 2.680 124.911 122.820 -0.981 0.000 1.986 58 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 58 A C 2.188 179.410 177.584 -0.603 0.000 1.171 58 A CA 2.104 53.520 52.037 -1.034 0.000 0.640 58 A CB -0.490 17.798 19.000 -1.187 0.000 0.811 58 A HN 0.576 nan 8.150 nan 0.000 0.451 59 S N 0.388 115.855 115.700 -0.388 0.000 2.419 59 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 59 S C 1.000 175.509 174.600 -0.151 0.000 1.019 59 S CA 1.769 59.842 58.200 -0.213 0.000 0.982 59 S CB -0.639 62.472 63.200 -0.149 0.000 0.789 59 S HN 0.596 nan 8.310 nan 0.000 0.490 60 D N 1.051 121.340 120.400 -0.184 0.000 2.340 60 D HA 0.210 4.850 4.640 -0.000 0.000 0.220 60 D C 0.290 176.576 176.300 -0.024 0.000 1.039 60 D CA 0.261 54.209 54.000 -0.088 0.000 0.866 60 D CB 0.234 40.989 40.800 -0.075 0.000 0.913 60 D HN 0.335 nan 8.370 nan 0.000 0.523 61 S N -0.051 115.640 115.700 -0.014 0.000 2.422 61 S HA 0.231 4.701 4.470 -0.000 0.000 0.308 61 S C 1.462 176.165 174.600 0.172 0.000 1.097 61 S CA -0.539 57.747 58.200 0.144 0.000 1.099 61 S CB 1.023 64.422 63.200 0.331 0.000 0.976 61 S HN 0.107 nan 8.310 nan 0.000 0.471 62 S N 4.393 120.177 115.700 0.140 0.000 2.359 62 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 62 S C 1.882 176.580 174.600 0.163 0.000 1.039 62 S CA 2.246 60.521 58.200 0.126 0.000 1.042 62 S CB -0.876 62.381 63.200 0.096 0.000 0.915 62 S HN 0.960 nan 8.310 nan 0.000 0.439 63 S N -0.436 115.375 115.700 0.186 0.000 2.561 63 S HA 0.089 4.559 4.470 -0.000 0.000 0.225 63 S C 0.714 175.453 174.600 0.231 0.000 0.977 63 S CA -0.183 58.124 58.200 0.179 0.000 0.926 63 S CB -0.958 62.336 63.200 0.158 0.000 0.769 63 S HN 0.674 nan 8.310 nan 0.000 0.533 64 Y N 2.714 123.123 120.300 0.181 0.000 2.641 64 Y HA 0.287 4.837 4.550 -0.000 0.000 0.351 64 Y C 0.163 176.163 175.900 0.166 0.000 1.269 64 Y CA 0.345 58.581 58.100 0.226 0.000 1.485 64 Y CB 0.368 38.985 38.460 0.260 0.000 1.364 64 Y HN 0.034 nan 8.280 nan 0.000 0.651 65 K N 3.198 122.989 120.400 -1.014 0.000 2.619 65 K HA 0.186 4.506 4.320 -0.000 0.000 0.251 65 K C -1.654 174.449 176.600 -0.828 0.000 0.987 65 K CA -0.602 55.307 56.287 -0.630 0.000 0.844 65 K CB 0.261 32.586 32.500 -0.291 0.000 1.237 65 K HN 0.809 nan 8.250 nan 0.000 0.447 66 H N 2.292 121.100 119.070 -0.436 0.000 2.836 66 H HA 0.253 4.809 4.556 -0.000 0.000 0.368 66 H C 0.347 175.617 175.328 -0.097 0.000 1.164 66 H CA 1.421 57.401 56.048 -0.113 0.000 1.425 66 H CB 0.766 30.565 29.762 0.062 0.000 1.414 66 H HN 0.723 nan 8.280 nan 0.000 0.614 67 N N 0.862 118.986 118.700 -0.959 0.000 2.584 67 N HA 0.003 4.743 4.740 -0.000 0.000 0.318 67 N C 0.957 176.039 175.510 -0.714 0.000 0.669 67 N CA 0.869 53.536 53.050 -0.639 0.000 1.248 67 N CB -0.072 38.240 38.487 -0.293 0.000 1.659 67 N HN 0.876 nan 8.380 nan 0.000 1.460 68 G N 0.784 109.346 108.800 -0.397 0.000 2.176 68 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 68 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 68 G C -0.086 174.799 174.900 -0.025 0.000 0.979 68 G CA 0.867 45.855 45.100 -0.188 0.000 0.641 68 G HN 0.515 nan 8.290 nan 0.000 0.530 69 T N 2.687 117.221 114.554 -0.033 0.000 2.902 69 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 69 T C 0.543 175.272 174.700 0.047 0.000 1.012 69 T CA 0.232 62.329 62.100 -0.005 0.000 1.151 69 T CB 1.019 69.869 68.868 -0.029 0.000 0.946 69 T HN 0.410 nan 8.240 nan 0.000 0.542 70 E N 2.373 122.598 120.200 0.042 0.000 2.390 70 E HA 0.389 4.739 4.350 -0.000 0.000 0.261 70 E C -0.347 176.255 176.600 0.003 0.000 1.076 70 E CA -0.572 55.859 56.400 0.052 0.000 0.905 70 E CB 0.717 30.435 29.700 0.031 0.000 0.984 70 E HN 0.393 nan 8.360 nan 0.000 0.427 71 L N -1.520 119.689 121.223 -0.024 0.000 2.513 71 L HA 0.502 4.842 4.340 -0.000 0.000 0.261 71 L C -0.640 176.169 176.870 -0.102 0.000 0.945 71 L CA -0.714 54.088 54.840 -0.063 0.000 0.848 71 L CB 1.278 43.297 42.059 -0.067 0.000 1.334 71 L HN 0.190 nan 8.230 nan 0.000 0.407 72 T N 4.529 119.023 114.554 -0.100 0.000 2.791 72 T HA 0.706 5.056 4.350 -0.000 0.000 0.288 72 T C -0.730 173.883 174.700 -0.146 0.000 0.999 72 T CA -0.303 61.722 62.100 -0.125 0.000 0.952 72 T CB 1.054 69.870 68.868 -0.087 0.000 0.938 72 T HN 0.440 nan 8.240 nan 0.000 0.444 73 L N 3.818 124.918 121.223 -0.205 0.000 2.272 73 L HA 0.674 5.014 4.340 -0.000 0.000 0.289 73 L C 0.654 177.320 176.870 -0.341 0.000 1.032 73 L CA -0.378 54.300 54.840 -0.270 0.000 0.810 73 L CB 0.636 42.536 42.059 -0.265 0.000 1.205 73 L HN 0.787 nan 8.230 nan 0.000 0.422 74 R N 3.621 123.905 120.500 -0.360 0.000 2.387 74 R HA 0.635 4.975 4.340 -0.000 0.000 0.314 74 R C -1.319 174.753 176.300 -0.381 0.000 0.958 74 R CA -0.466 55.481 56.100 -0.256 0.000 0.846 74 R CB 0.722 30.962 30.300 -0.099 0.000 1.147 74 R HN 0.498 nan 8.270 nan 0.000 0.447 75 Y N 0.043 120.415 120.300 0.120 0.000 2.519 75 Y HA 0.336 4.886 4.550 0.000 0.000 0.324 75 Y C 1.887 177.846 175.900 0.098 0.000 1.214 75 Y CA -0.342 57.839 58.100 0.136 0.000 1.260 75 Y CB 2.390 40.970 38.460 0.201 0.000 1.311 75 Y HN 0.632 nan 8.280 nan 0.000 0.505 76 S N -0.258 115.600 115.700 0.263 0.000 2.402 76 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 76 S C 1.628 176.313 174.600 0.142 0.000 1.030 76 S CA 2.097 60.393 58.200 0.160 0.000 1.003 76 S CB -0.457 62.830 63.200 0.143 0.000 0.813 76 S HN 0.895 nan 8.310 nan 0.000 0.477 77 T N -2.040 112.616 114.554 0.169 0.000 3.040 77 T HA 0.541 4.891 4.350 -0.000 0.000 0.250 77 T C 0.641 175.396 174.700 0.091 0.000 1.058 77 T CA 0.362 62.519 62.100 0.095 0.000 0.988 77 T CB 0.789 69.677 68.868 0.032 0.000 0.993 77 T HN 0.414 nan 8.240 nan 0.000 0.519 78 G N -0.024 108.897 108.800 0.202 0.000 2.430 78 G HA2 0.516 4.476 3.960 -0.000 0.000 0.300 78 G HA3 0.516 4.476 3.960 -0.000 0.000 0.300 78 G C -1.737 173.368 174.900 0.342 0.000 1.330 78 G CA -0.685 44.556 45.100 0.236 0.000 0.813 78 G HN 0.172 nan 8.290 nan 0.000 0.487 79 T N -0.751 113.986 114.554 0.306 0.000 2.893 79 T HA 0.726 5.076 4.350 -0.000 0.000 0.293 79 T C -1.186 173.549 174.700 0.058 0.000 1.027 79 T CA -0.552 61.642 62.100 0.157 0.000 0.988 79 T CB 2.114 71.015 68.868 0.054 0.000 1.043 79 T HN 0.768 nan 8.240 nan 0.000 0.461 80 V N 1.593 121.424 119.914 -0.139 0.000 2.971 80 V HA 0.792 4.912 4.120 -0.000 0.000 0.309 80 V C -0.901 174.963 176.094 -0.383 0.000 1.130 80 V CA -0.463 61.578 62.300 -0.431 0.000 0.964 80 V CB 2.605 33.917 31.823 -0.852 0.000 1.029 80 V HN 1.012 nan 8.190 nan 0.000 0.427 81 S N 1.527 117.001 115.700 -0.376 0.000 2.546 81 S HA 0.982 5.452 4.470 -0.000 0.000 0.274 81 S C -0.055 174.388 174.600 -0.262 0.000 1.121 81 S CA 0.041 58.087 58.200 -0.256 0.000 0.887 81 S CB 2.032 65.145 63.200 -0.145 0.000 1.094 81 S HN 1.363 nan 8.310 nan 0.000 0.474 82 G N 0.916 109.605 108.800 -0.185 0.000 2.435 82 G HA2 0.625 4.585 3.960 -0.000 0.000 0.296 82 G HA3 0.625 4.585 3.960 -0.000 0.000 0.296 82 G C -1.973 172.896 174.900 -0.051 0.000 1.240 82 G CA -0.608 44.396 45.100 -0.161 0.000 0.872 82 G HN 0.763 nan 8.290 nan 0.000 0.480 83 F N -1.484 118.414 119.950 -0.087 0.000 2.631 83 F HA 0.875 5.402 4.527 -0.000 0.000 0.328 83 F C -0.842 174.883 175.800 -0.124 0.000 1.067 83 F CA -1.666 56.280 58.000 -0.089 0.000 0.969 83 F CB 1.884 40.846 39.000 -0.062 0.000 1.332 83 F HN 0.463 nan 8.300 nan 0.000 0.490 84 L N 2.220 123.443 121.223 -0.001 0.000 2.265 84 L HA 0.607 4.947 4.340 -0.000 0.000 0.289 84 L C -0.602 176.164 176.870 -0.173 0.000 1.033 84 L CA 0.222 54.965 54.840 -0.161 0.000 0.814 84 L CB 0.835 42.833 42.059 -0.101 0.000 1.203 84 L HN 0.853 nan 8.230 nan 0.000 0.423 85 S N 3.483 118.926 115.700 -0.429 0.000 2.776 85 S HA 0.593 5.063 4.470 -0.000 0.000 0.306 85 S C -0.997 173.265 174.600 -0.562 0.000 1.114 85 S CA -0.659 57.281 58.200 -0.434 0.000 0.973 85 S CB 1.639 64.675 63.200 -0.274 0.000 1.250 85 S HN 0.684 nan 8.310 nan 0.000 0.549 86 Q N 0.251 119.808 119.800 -0.405 0.000 2.377 86 Q HA 0.491 4.831 4.340 -0.000 0.000 0.279 86 Q C -2.154 173.908 176.000 0.104 0.000 1.049 86 Q CA -0.410 55.323 55.803 -0.117 0.000 0.825 86 Q CB 2.117 30.786 28.738 -0.115 0.000 1.401 86 Q HN 0.717 nan 8.270 nan 0.000 0.404 87 D N 0.999 121.568 120.400 0.282 0.000 2.809 87 D HA 0.302 4.942 4.640 -0.000 0.000 0.336 87 D C -1.343 175.048 176.300 0.153 0.000 1.367 87 D CA -0.401 53.766 54.000 0.278 0.000 0.815 87 D CB 1.137 42.229 40.800 0.487 0.000 1.381 87 D HN 0.613 nan 8.370 nan 0.000 0.471 88 I N -0.155 120.482 120.570 0.112 0.000 2.359 88 I HA 0.566 4.736 4.170 -0.000 0.000 0.294 88 I C -0.422 175.692 176.117 -0.005 0.000 0.987 88 I CA -0.655 60.676 61.300 0.050 0.000 1.225 88 I CB 1.252 39.288 38.000 0.060 0.000 1.366 88 I HN 0.205 nan 8.210 nan 0.000 0.466 89 I N 5.305 125.848 120.570 -0.045 0.000 2.377 89 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 89 I C -0.035 176.065 176.117 -0.028 0.000 0.987 89 I CA -0.384 60.862 61.300 -0.089 0.000 1.185 89 I CB 2.057 39.959 38.000 -0.163 0.000 1.341 89 I HN 0.630 nan 8.210 nan 0.000 0.455 90 T N 6.009 120.558 114.554 -0.009 0.000 2.743 90 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 90 T C -0.167 174.553 174.700 0.034 0.000 0.972 90 T CA -0.318 61.793 62.100 0.018 0.000 0.967 90 T CB 1.018 69.905 68.868 0.031 0.000 0.926 90 T HN 0.200 nan 8.240 nan 0.000 0.459 91 V N 4.375 124.313 119.914 0.040 0.000 2.284 91 V HA 0.635 4.755 4.120 -0.000 0.000 0.274 91 V C 1.041 177.157 176.094 0.038 0.000 1.023 91 V CA 0.225 62.563 62.300 0.063 0.000 0.808 91 V CB 0.184 32.061 31.823 0.090 0.000 1.035 91 V HN 1.213 nan 8.190 nan 0.000 0.445 92 G N 5.115 113.934 108.800 0.032 0.000 2.543 92 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.286 92 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.286 92 G C 0.955 175.868 174.900 0.022 0.000 1.153 92 G CA 0.422 45.531 45.100 0.016 0.000 0.968 92 G HN 1.297 nan 8.290 nan 0.000 0.544 93 G N 0.129 108.941 108.800 0.020 0.000 2.986 93 G HA2 0.492 4.452 3.960 -0.000 0.000 0.213 93 G HA3 0.492 4.452 3.960 -0.000 0.000 0.213 93 G C 0.822 175.735 174.900 0.021 0.000 1.156 93 G CA 0.659 45.772 45.100 0.021 0.000 0.763 93 G HN 0.715 nan 8.290 nan 0.000 0.547 94 I N 0.865 121.448 120.570 0.022 0.000 2.662 94 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 94 I C -0.127 176.000 176.117 0.017 0.000 1.046 94 I CA 0.169 61.480 61.300 0.018 0.000 1.361 94 I CB 1.215 39.227 38.000 0.020 0.000 1.429 94 I HN -0.237 nan 8.210 nan 0.000 0.558 95 T N 3.895 118.456 114.554 0.011 0.000 2.952 95 T HA 0.565 4.915 4.350 -0.000 0.000 0.305 95 T C -1.115 173.587 174.700 0.004 0.000 1.064 95 T CA -0.428 61.679 62.100 0.011 0.000 1.008 95 T CB 1.951 70.829 68.868 0.017 0.000 1.078 95 T HN 0.546 nan 8.240 nan 0.000 0.459 96 V N 3.392 123.307 119.914 0.002 0.000 3.048 96 V HA 0.741 4.861 4.120 -0.000 0.000 0.303 96 V C -0.184 175.914 176.094 0.006 0.000 1.214 96 V CA -0.371 61.928 62.300 -0.002 0.000 0.984 96 V CB 2.345 34.159 31.823 -0.014 0.000 1.054 96 V HN 0.889 nan 8.190 nan 0.000 0.430 100 M N 3.746 123.410 119.600 0.107 0.000 2.180 100 M HA 0.649 5.129 4.480 -0.000 0.000 0.358 100 M C -1.168 175.213 176.300 0.135 0.000 1.233 100 M CA -0.006 55.325 55.300 0.052 0.000 1.114 100 M CB 0.314 32.904 32.600 -0.016 0.000 1.594 100 M HN 0.446 nan 8.290 nan 0.000 0.467 101 F N 2.142 122.037 119.950 -0.090 0.000 2.662 101 F HA 0.903 5.430 4.527 0.000 0.000 0.312 101 F C -0.431 175.301 175.800 -0.114 0.000 1.113 101 F CA -1.345 56.593 58.000 -0.104 0.000 0.951 101 F CB 0.603 39.504 39.000 -0.165 0.000 1.344 101 F HN 0.615 nan 8.300 nan 0.000 0.462 102 G N 0.495 109.282 108.800 -0.022 0.000 2.377 102 G HA2 0.468 4.428 3.960 -0.000 0.000 0.299 102 G HA3 0.468 4.428 3.960 -0.000 0.000 0.299 102 G C -1.346 173.462 174.900 -0.154 0.000 1.150 102 G CA -0.597 44.392 45.100 -0.186 0.000 0.847 102 G HN 0.741 nan 8.290 nan 0.000 0.501 103 E N 1.353 121.240 120.200 -0.523 0.000 2.055 103 E HA 0.253 4.603 4.350 -0.000 0.000 0.274 103 E C -0.343 175.948 176.600 -0.516 0.000 0.949 103 E CA -0.407 55.700 56.400 -0.489 0.000 0.775 103 E CB 1.730 30.914 29.700 -0.861 0.000 1.097 103 E HN 0.185 nan 8.360 nan 0.000 0.404 104 V N 3.288 123.051 119.914 -0.253 0.000 2.572 104 V HA -0.002 4.118 4.120 -0.000 0.000 0.291 104 V C 1.386 177.339 176.094 -0.234 0.000 1.039 104 V CA 0.725 62.836 62.300 -0.314 0.000 1.055 104 V CB 1.193 32.737 31.823 -0.466 0.000 0.969 104 V HN 0.838 nan 8.190 nan 0.000 0.482 105 T N 0.503 114.918 114.554 -0.232 0.000 2.959 105 T HA 0.303 4.653 4.350 -0.000 0.000 0.254 105 T C 0.310 174.818 174.700 -0.321 0.000 1.003 105 T CA -0.161 61.855 62.100 -0.139 0.000 0.950 105 T CB 0.263 69.164 68.868 0.054 0.000 1.090 105 T HN 0.615 nan 8.240 nan 0.000 0.503 106 E N 1.876 121.787 120.200 -0.481 0.000 2.244 106 E HA 0.549 4.899 4.350 -0.000 0.000 0.260 106 E C -1.099 175.038 176.600 -0.771 0.000 0.884 106 E CA -0.533 55.383 56.400 -0.808 0.000 0.777 106 E CB 1.904 31.425 29.700 -0.299 0.000 1.197 106 E HN 0.528 nan 8.360 nan 0.000 0.416 107 M N 1.215 120.244 119.600 -0.951 0.000 2.149 107 M HA 0.479 4.959 4.480 -0.000 0.000 0.273 107 M C -2.912 173.352 176.300 -0.061 0.000 0.972 107 M CA -2.313 52.703 55.300 -0.473 0.000 0.984 107 M CB 1.648 33.909 32.600 -0.565 0.000 1.699 107 M HN 0.005 nan 8.290 nan 0.000 0.462 108 P HA 0.127 nan 4.420 nan 0.000 0.269 108 P C 0.459 177.963 177.300 0.341 0.000 1.215 108 P CA 0.054 63.339 63.100 0.309 0.000 0.780 108 P CB 0.767 32.632 31.700 0.275 0.000 0.898 109 A N 2.618 125.593 122.820 0.259 0.000 1.969 109 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 109 A C 1.015 178.685 177.584 0.143 0.000 1.169 109 A CA 1.139 53.301 52.037 0.208 0.000 0.635 109 A CB -0.753 18.338 19.000 0.152 0.000 0.810 109 A HN 0.500 nan 8.150 nan 0.000 0.445 110 L N 0.858 122.153 121.223 0.120 0.000 2.283 110 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 110 L C -2.239 174.636 176.870 0.008 0.000 1.033 110 L CA -1.620 53.246 54.840 0.044 0.000 0.848 110 L CB 1.616 43.706 42.059 0.051 0.000 1.226 110 L HN -0.012 nan 8.230 nan 0.000 0.429 111 P HA 0.168 nan 4.420 nan 0.000 0.291 111 P C 0.827 177.938 177.300 -0.315 0.000 1.388 111 P CA 0.104 63.044 63.100 -0.267 0.000 1.061 111 P CB 0.163 31.627 31.700 -0.394 0.000 1.534 112 F N -0.476 119.497 119.950 0.039 0.000 2.408 112 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 112 F C 2.095 177.938 175.800 0.071 0.000 1.090 112 F CA 0.878 58.888 58.000 0.016 0.000 1.427 112 F CB -0.710 38.302 39.000 0.019 0.000 1.070 112 F HN -0.120 nan 8.300 nan 0.000 0.549 113 M N 0.143 119.853 119.600 0.183 0.000 2.659 113 M HA 0.047 4.527 4.480 -0.000 0.000 0.243 113 M C 1.462 177.765 176.300 0.005 0.000 1.111 113 M CA 0.986 56.357 55.300 0.118 0.000 1.070 113 M CB -0.927 31.721 32.600 0.079 0.000 1.525 113 M HN 0.277 nan 8.290 nan 0.000 0.517 114 L N -3.204 118.002 121.223 -0.030 0.000 2.766 114 L HA 0.573 4.913 4.340 -0.000 0.000 0.242 114 L C 0.730 177.515 176.870 -0.142 0.000 1.136 114 L CA -0.320 54.474 54.840 -0.076 0.000 0.933 114 L CB -0.803 41.224 42.059 -0.054 0.000 1.241 114 L HN -0.070 nan 8.230 nan 0.000 0.522 115 A N 0.433 123.129 122.820 -0.207 0.000 2.331 115 A HA 0.570 4.890 4.320 -0.000 0.000 0.283 115 A C 0.813 178.127 177.584 -0.450 0.000 1.142 115 A CA -0.348 51.370 52.037 -0.531 0.000 0.812 115 A CB 0.426 18.896 19.000 -0.883 0.000 1.074 115 A HN 0.291 nan 8.150 nan 0.000 0.497 116 E N 1.182 121.025 120.200 -0.594 0.000 2.452 116 E HA 0.107 4.457 4.350 -0.000 0.000 0.197 116 E C -0.163 176.139 176.600 -0.496 0.000 1.022 116 E CA 0.343 56.453 56.400 -0.483 0.000 0.890 116 E CB -0.029 29.317 29.700 -0.590 0.000 0.918 116 E HN 0.709 nan 8.360 nan 0.000 0.496 117 F N -0.485 119.140 119.950 -0.541 0.000 2.525 117 F HA 0.500 5.027 4.527 -0.000 0.000 0.346 117 F C 1.004 176.639 175.800 -0.276 0.000 1.072 117 F CA -1.035 56.630 58.000 -0.560 0.000 1.033 117 F CB 0.583 39.160 39.000 -0.706 0.000 1.324 117 F HN -0.393 nan 8.300 nan 0.000 0.491 118 D N -0.615 119.779 120.400 -0.009 0.000 2.338 118 D HA 0.291 4.931 4.640 -0.000 0.000 0.224 118 D C 0.801 176.955 176.300 -0.244 0.000 0.967 118 D CA 1.029 54.963 54.000 -0.110 0.000 0.896 118 D CB 0.627 41.544 40.800 0.196 0.000 1.028 118 D HN 0.739 nan 8.370 nan 0.000 0.493 119 G N -0.121 108.496 108.800 -0.306 0.000 2.815 119 G HA2 0.487 4.447 3.960 -0.000 0.000 0.305 119 G HA3 0.487 4.447 3.960 -0.000 0.000 0.305 119 G C -1.810 172.546 174.900 -0.908 0.000 1.277 119 G CA -0.223 44.274 45.100 -1.004 0.000 0.795 119 G HN 0.093 nan 8.290 nan 0.000 0.528 120 V N -0.933 118.216 119.914 -1.275 0.000 2.841 120 V HA 0.752 4.872 4.120 -0.000 0.000 0.310 120 V C -1.346 174.348 176.094 -0.666 0.000 1.090 120 V CA -0.721 61.062 62.300 -0.862 0.000 0.930 120 V CB 1.940 33.346 31.823 -0.694 0.000 1.014 120 V HN 0.748 nan 8.190 nan 0.000 0.425 121 V N 6.164 125.714 119.914 -0.605 0.000 2.275 121 V HA 0.541 4.661 4.120 -0.000 0.000 0.272 121 V C 1.102 177.047 176.094 -0.249 0.000 1.028 121 V CA 0.136 62.154 62.300 -0.469 0.000 0.810 121 V CB 0.933 32.320 31.823 -0.726 0.000 1.043 121 V HN 1.192 nan 8.190 nan 0.000 0.453 122 G N 5.433 114.167 108.800 -0.109 0.000 2.248 122 G HA2 0.154 4.114 3.960 -0.000 0.000 0.260 122 G HA3 0.154 4.114 3.960 -0.000 0.000 0.260 122 G C 0.674 175.560 174.900 -0.023 0.000 1.214 122 G CA -0.261 44.835 45.100 -0.005 0.000 0.979 122 G HN 0.513 nan 8.290 nan 0.000 0.454 123 M N 2.866 122.444 119.600 -0.037 0.000 2.431 123 M HA 0.168 4.648 4.480 -0.000 0.000 0.237 123 M C 1.571 177.899 176.300 0.047 0.000 1.130 123 M CA -0.893 54.320 55.300 -0.145 0.000 1.002 123 M CB -0.124 32.295 32.600 -0.302 0.000 1.524 123 M HN 0.495 nan 8.290 nan 0.000 0.482 124 G N -0.246 108.620 108.800 0.110 0.000 2.683 124 G HA2 0.321 4.281 3.960 -0.000 0.000 0.260 124 G HA3 0.321 4.281 3.960 -0.000 0.000 0.260 124 G C -0.590 174.312 174.900 0.002 0.000 1.238 124 G CA -0.495 44.691 45.100 0.143 0.000 0.934 124 G HN 0.166 nan 8.290 nan 0.000 0.534 125 F N -1.158 118.798 119.950 0.010 0.000 2.370 125 F HA 0.309 4.836 4.527 0.000 0.000 0.319 125 F C 1.663 177.461 175.800 -0.003 0.000 1.129 125 F CA -0.438 57.541 58.000 -0.035 0.000 1.109 125 F CB 1.410 40.307 39.000 -0.171 0.000 1.262 125 F HN 0.304 nan 8.300 nan 0.000 0.534 126 I N 0.705 121.403 120.570 0.213 0.000 2.454 126 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 126 I C 1.707 177.871 176.117 0.078 0.000 1.156 126 I CA 1.272 62.641 61.300 0.114 0.000 1.433 126 I CB -0.069 37.983 38.000 0.086 0.000 1.082 126 I HN 0.672 nan 8.210 nan 0.000 0.432 127 E N 0.580 120.821 120.200 0.069 0.000 2.171 127 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 127 E C 1.582 178.198 176.600 0.028 0.000 0.997 127 E CA 1.117 57.527 56.400 0.018 0.000 0.810 127 E CB -0.026 29.650 29.700 -0.040 0.000 0.738 127 E HN 0.535 nan 8.360 nan 0.000 0.467 128 Q N -0.781 119.056 119.800 0.062 0.000 2.220 128 Q HA 0.300 4.640 4.340 -0.000 0.000 0.205 128 Q C -0.386 175.644 176.000 0.050 0.000 0.865 128 Q CA 0.043 55.879 55.803 0.055 0.000 0.960 128 Q CB 1.053 29.844 28.738 0.089 0.000 1.097 128 Q HN 0.110 nan 8.270 nan 0.000 0.493 129 A N 1.813 124.663 122.820 0.050 0.000 2.395 129 A HA 0.245 4.565 4.320 -0.000 0.000 0.286 129 A C 0.259 177.854 177.584 0.018 0.000 1.193 129 A CA -0.433 51.630 52.037 0.042 0.000 0.852 129 A CB -0.048 18.981 19.000 0.048 0.000 1.118 129 A HN 0.124 nan 8.150 nan 0.000 0.524 130 I N 2.604 123.178 120.570 0.007 0.000 2.769 130 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 130 I C 1.445 177.556 176.117 -0.009 0.000 1.173 130 I CA 1.682 62.974 61.300 -0.014 0.000 1.389 130 I CB -1.002 36.977 38.000 -0.036 0.000 1.404 130 I HN 1.063 nan 8.210 nan 0.000 0.544 131 G N 4.704 113.497 108.800 -0.011 0.000 2.131 131 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.223 131 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.223 131 G C 0.875 175.771 174.900 -0.006 0.000 0.990 131 G CA 0.582 45.675 45.100 -0.012 0.000 0.671 131 G HN 1.249 nan 8.290 nan 0.000 0.521 132 R N -2.323 118.178 120.500 0.001 0.000 3.358 132 R HA 0.087 4.427 4.340 -0.000 0.000 0.248 132 R C 1.477 177.781 176.300 0.007 0.000 0.981 132 R CA 2.484 58.589 56.100 0.007 0.000 0.662 132 R CB -2.731 27.571 30.300 0.005 0.000 1.037 132 R HN 2.272 nan 8.270 nan 0.000 0.460 133 V N -1.763 118.157 119.914 0.010 0.000 2.607 133 V HA 0.688 4.808 4.120 -0.000 0.000 0.289 133 V C 0.835 176.943 176.094 0.024 0.000 1.053 133 V CA -0.368 61.938 62.300 0.010 0.000 0.996 133 V CB 1.854 33.682 31.823 0.009 0.000 0.995 133 V HN 0.517 nan 8.190 nan 0.000 0.476 134 T N 7.029 121.597 114.554 0.023 0.000 2.834 134 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 134 T C -2.246 172.477 174.700 0.039 0.000 0.966 134 T CA -0.353 61.766 62.100 0.032 0.000 1.141 134 T CB 0.607 69.488 68.868 0.023 0.000 0.905 134 T HN 0.727 nan 8.240 nan 0.000 0.535 135 P HA 0.177 nan 4.420 nan 0.000 0.269 135 P C 1.191 178.522 177.300 0.051 0.000 1.215 135 P CA -0.412 62.722 63.100 0.056 0.000 0.780 135 P CB 0.631 32.373 31.700 0.070 0.000 0.898 136 I N 1.065 121.661 120.570 0.043 0.000 2.194 136 I HA -0.309 3.861 4.170 -0.000 0.000 0.246 136 I C 1.904 178.058 176.117 0.062 0.000 1.093 136 I CA 1.578 62.901 61.300 0.038 0.000 1.355 136 I CB -0.221 37.793 38.000 0.023 0.000 1.046 136 I HN 0.210 nan 8.210 nan 0.000 0.413 137 F N 2.018 121.921 119.950 -0.078 0.000 2.126 137 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 137 F C 1.974 177.769 175.800 -0.009 0.000 1.096 137 F CA 2.198 60.153 58.000 -0.076 0.000 1.255 137 F CB -0.564 38.344 39.000 -0.152 0.000 0.997 137 F HN 0.181 nan 8.300 nan 0.000 0.479 138 D N -0.253 120.162 120.400 0.024 0.000 2.133 138 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 138 D C 1.924 178.168 176.300 -0.092 0.000 0.997 138 D CA 1.782 55.764 54.000 -0.029 0.000 0.840 138 D CB -0.550 40.274 40.800 0.039 0.000 0.947 138 D HN 0.330 nan 8.370 nan 0.000 0.452 139 N N -0.487 118.173 118.700 -0.067 0.000 2.120 139 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 139 N C 1.753 177.192 175.510 -0.119 0.000 1.024 139 N CA 0.626 53.636 53.050 -0.067 0.000 0.852 139 N CB -0.006 38.461 38.487 -0.033 0.000 1.003 139 N HN 0.129 nan 8.380 nan 0.000 0.424 140 I N 1.335 121.790 120.570 -0.192 0.000 2.179 140 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 140 I C 2.092 178.041 176.117 -0.281 0.000 1.088 140 I CA 0.890 62.049 61.300 -0.235 0.000 1.357 140 I CB -0.534 37.303 38.000 -0.272 0.000 1.051 140 I HN 0.251 nan 8.210 nan 0.000 0.409 141 I N -1.133 119.184 120.570 -0.421 0.000 2.118 141 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 141 I C 2.623 178.652 176.117 -0.146 0.000 1.070 141 I CA 1.757 62.879 61.300 -0.297 0.000 1.327 141 I CB -1.156 36.669 38.000 -0.291 0.000 1.034 141 I HN 0.075 nan 8.210 nan 0.000 0.405 142 S N 1.401 117.032 115.700 -0.115 0.000 2.381 142 S HA -0.307 4.163 4.470 -0.000 0.000 0.230 142 S C 1.834 176.400 174.600 -0.057 0.000 1.052 142 S CA 2.328 60.489 58.200 -0.065 0.000 1.068 142 S CB -0.779 62.390 63.200 -0.052 0.000 0.918 142 S HN 0.785 nan 8.310 nan 0.000 0.448 143 Q N 1.209 120.969 119.800 -0.068 0.000 2.452 143 Q HA 0.297 4.637 4.340 -0.000 0.000 0.214 143 Q C 1.301 177.278 176.000 -0.039 0.000 0.966 143 Q CA 0.493 56.268 55.803 -0.046 0.000 0.964 143 Q CB -0.622 28.091 28.738 -0.041 0.000 0.992 143 Q HN 0.435 nan 8.270 nan 0.000 0.517 144 G N 0.608 109.381 108.800 -0.044 0.000 2.601 144 G HA2 -0.537 3.423 3.960 -0.000 0.000 0.306 144 G HA3 -0.537 3.423 3.960 -0.000 0.000 0.306 144 G C 0.691 175.574 174.900 -0.030 0.000 1.172 144 G CA 1.503 46.585 45.100 -0.029 0.000 0.966 144 G HN 1.010 nan 8.290 nan 0.000 0.542 145 V N -0.704 119.202 119.914 -0.015 0.000 0.625 145 V HA -0.353 3.767 4.120 -0.000 0.000 0.092 145 V C 1.390 177.488 176.094 0.006 0.000 1.557 145 V CA 3.388 65.684 62.300 -0.007 0.000 3.302 145 V CB -1.369 30.450 31.823 -0.008 0.000 0.571 145 V HN 1.420 nan 8.190 nan 0.000 0.581 146 L N 1.097 122.323 121.223 0.005 0.000 2.461 146 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 146 L C 1.535 178.432 176.870 0.045 0.000 1.197 146 L CA 0.495 55.358 54.840 0.038 0.000 0.836 146 L CB 0.234 42.332 42.059 0.064 0.000 1.105 146 L HN 0.506 nan 8.230 nan 0.000 0.477 147 K N 0.504 120.939 120.400 0.058 0.000 2.025 147 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 147 K C 0.223 176.860 176.600 0.061 0.000 1.049 147 K CA 1.050 57.369 56.287 0.053 0.000 0.933 147 K CB -0.039 32.492 32.500 0.053 0.000 0.714 147 K HN 0.384 nan 8.250 nan 0.000 0.438 148 E N 0.377 120.629 120.200 0.087 0.000 2.336 148 E HA 0.177 4.527 4.350 -0.000 0.000 0.267 148 E C -1.155 175.537 176.600 0.153 0.000 0.906 148 E CA -0.724 55.731 56.400 0.092 0.000 0.781 148 E CB 1.603 31.348 29.700 0.075 0.000 1.261 148 E HN -0.049 nan 8.360 nan 0.000 0.436 149 D N 1.036 121.531 120.400 0.158 0.000 2.845 149 D HA 0.210 4.850 4.640 -0.000 0.000 0.235 149 D C -0.512 175.997 176.300 0.349 0.000 1.158 149 D CA 0.205 54.373 54.000 0.280 0.000 0.990 149 D CB -0.152 40.778 40.800 0.217 0.000 1.094 149 D HN 0.177 nan 8.370 nan 0.000 0.486 150 V N -1.706 118.401 119.914 0.322 0.000 3.188 150 V HA 0.823 4.942 4.120 -0.000 0.000 0.305 150 V C -0.932 175.243 176.094 0.134 0.000 1.232 150 V CA -1.290 61.075 62.300 0.109 0.000 1.043 150 V CB 1.873 33.667 31.823 -0.048 0.000 1.068 150 V HN 0.008 nan 8.190 nan 0.000 0.439 151 F N -0.697 119.161 119.950 -0.154 0.000 2.588 151 F HA 0.967 5.494 4.527 -0.000 0.000 0.310 151 F C -0.357 175.409 175.800 -0.056 0.000 1.082 151 F CA -0.879 57.003 58.000 -0.196 0.000 0.929 151 F CB 1.607 40.319 39.000 -0.481 0.000 1.254 151 F HN 0.559 nan 8.300 nan 0.000 0.455 152 S N 1.144 116.864 115.700 0.034 0.000 2.599 152 S HA 0.789 5.259 4.470 -0.000 0.000 0.294 152 S C -1.721 172.782 174.600 -0.161 0.000 1.094 152 S CA -0.610 57.569 58.200 -0.036 0.000 0.931 152 S CB 1.722 64.943 63.200 0.035 0.000 1.093 152 S HN 0.503 nan 8.310 nan 0.000 0.488 153 F N 1.687 121.405 119.950 -0.387 0.000 2.529 153 F HA 0.488 5.015 4.527 0.000 0.000 0.320 153 F C -0.841 174.562 175.800 -0.661 0.000 1.118 153 F CA -0.724 57.032 58.000 -0.407 0.000 0.915 153 F CB 1.482 40.258 39.000 -0.375 0.000 1.161 153 F HN 0.608 nan 8.300 nan 0.000 0.445 154 Y N 4.277 124.363 120.300 -0.357 0.000 2.331 154 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 154 Y C -2.001 173.931 175.900 0.052 0.000 0.960 154 Y CA -1.292 56.689 58.100 -0.199 0.000 1.130 154 Y CB 0.653 39.088 38.460 -0.043 0.000 1.164 154 Y HN 0.430 nan 8.280 nan 0.000 0.458 155 Y N 4.859 124.726 120.300 -0.723 0.000 2.352 155 Y HA 0.356 4.906 4.550 -0.000 0.000 0.339 155 Y C 0.038 175.454 175.900 -0.806 0.000 0.992 155 Y CA -1.635 56.019 58.100 -0.743 0.000 1.100 155 Y CB 1.662 39.663 38.460 -0.765 0.000 1.192 155 Y HN 0.721 nan 8.280 nan 0.000 0.458 156 N N 1.923 120.429 118.700 -0.324 0.000 2.489 156 N HA 0.395 5.135 4.740 -0.000 0.000 0.284 156 N C -0.785 174.771 175.510 0.077 0.000 1.158 156 N CA -0.824 52.120 53.050 -0.176 0.000 0.965 156 N CB 1.126 39.593 38.487 -0.033 0.000 1.195 156 N HN 0.521 nan 8.380 nan 0.000 0.506 157 R N 1.464 122.007 120.500 0.072 0.000 2.298 157 R HA 0.081 4.421 4.340 -0.000 0.000 0.310 157 R C -0.770 175.563 176.300 0.056 0.000 1.068 157 R CA -0.561 55.594 56.100 0.093 0.000 0.957 157 R CB 0.376 30.721 30.300 0.076 0.000 1.003 157 R HN 0.549 nan 8.270 nan 0.000 0.454 158 D N 1.069 121.483 120.400 0.022 0.000 2.443 158 D HA 0.011 4.651 4.640 -0.000 0.000 0.239 158 D C 0.021 176.311 176.300 -0.017 0.000 1.136 158 D CA 0.517 54.495 54.000 -0.037 0.000 0.879 158 D CB 1.079 41.811 40.800 -0.112 0.000 1.195 158 D HN 0.393 nan 8.370 nan 0.000 0.443 159 S N 0.895 116.584 115.700 -0.019 0.000 2.877 159 S HA 0.288 4.758 4.470 -0.000 0.000 0.230 159 S C 0.092 174.678 174.600 -0.024 0.000 0.999 159 S CA 0.408 58.603 58.200 -0.009 0.000 0.866 159 S CB 0.200 63.405 63.200 0.008 0.000 0.819 159 S HN 0.685 nan 8.310 nan 0.000 0.607 160 S N -0.048 115.663 115.700 0.018 0.000 4.299 160 S HA 0.137 4.607 4.470 -0.000 0.000 0.254 160 S C -1.730 172.900 174.600 0.050 0.000 1.106 160 S CA -0.827 57.398 58.200 0.042 0.000 1.552 160 S CB -0.310 62.928 63.200 0.064 0.000 1.681 160 S HN 0.291 nan 8.310 nan 0.000 0.314 161 L N 3.281 124.557 121.223 0.089 0.000 2.361 161 L HA 0.674 5.014 4.340 -0.000 0.000 0.278 161 L C 1.288 178.221 176.870 0.106 0.000 1.113 161 L CA 0.870 55.773 54.840 0.106 0.000 0.849 161 L CB 0.449 42.603 42.059 0.159 0.000 1.155 161 L HN 0.860 nan 8.230 nan 0.000 0.452 162 G N 3.077 111.911 108.800 0.056 0.000 2.494 162 G HA2 0.441 4.401 3.960 -0.000 0.000 0.216 162 G HA3 0.441 4.401 3.960 -0.000 0.000 0.216 162 G C 0.504 175.473 174.900 0.115 0.000 1.140 162 G CA 0.602 45.724 45.100 0.037 0.000 0.801 162 G HN 1.106 nan 8.290 nan 0.000 0.536 163 G N -1.767 107.114 108.800 0.135 0.000 0.000 163 G HA2 0.481 4.441 3.960 -0.000 0.000 0.000 163 G HA3 0.481 4.441 3.960 -0.000 0.000 0.000 163 G C -2.030 172.983 174.900 0.188 0.000 0.000 163 G CA -0.195 45.000 45.100 0.159 0.000 0.000 163 G HN 0.479 nan 8.290 nan 0.000 0.000 164 Q N -0.788 119.123 119.800 0.184 0.000 2.438 164 Q HA 0.587 4.927 4.340 -0.000 0.000 0.272 164 Q C -1.996 173.940 176.000 -0.107 0.000 0.994 164 Q CA -0.767 55.062 55.803 0.044 0.000 0.887 164 Q CB 2.270 31.054 28.738 0.077 0.000 1.432 164 Q HN 0.591 nan 8.270 nan 0.000 0.392 165 I N 2.901 123.286 120.570 -0.307 0.000 2.378 165 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 165 I C -0.779 175.160 176.117 -0.297 0.000 0.992 165 I CA -0.838 60.123 61.300 -0.565 0.000 1.154 165 I CB 2.020 39.438 38.000 -0.970 0.000 1.315 165 I HN 0.366 nan 8.210 nan 0.000 0.448 166 V N 7.577 127.394 119.914 -0.163 0.000 2.357 166 V HA 0.380 4.500 4.120 -0.000 0.000 0.284 166 V C -0.057 176.046 176.094 0.014 0.000 1.018 166 V CA -0.600 61.687 62.300 -0.021 0.000 0.841 166 V CB 1.426 33.310 31.823 0.101 0.000 0.991 166 V HN 0.453 nan 8.190 nan 0.000 0.437 167 L N 4.824 126.070 121.223 0.038 0.000 2.260 167 L HA 0.705 5.045 4.340 -0.000 0.000 0.289 167 L C 1.195 178.184 176.870 0.198 0.000 1.057 167 L CA 0.377 55.313 54.840 0.160 0.000 0.811 167 L CB 0.968 43.128 42.059 0.168 0.000 1.184 167 L HN 0.934 nan 8.230 nan 0.000 0.429 168 G N 1.830 110.788 108.800 0.264 0.000 2.184 168 G HA2 0.054 4.014 3.960 -0.000 0.000 0.206 168 G HA3 0.054 4.014 3.960 -0.000 0.000 0.206 168 G C 0.210 175.198 174.900 0.146 0.000 0.995 168 G CA -0.201 45.021 45.100 0.202 0.000 0.651 168 G HN 1.221 nan 8.290 nan 0.000 0.511 169 G N -1.300 107.582 108.800 0.136 0.000 2.404 169 G HA2 0.745 4.705 3.960 -0.000 0.000 0.253 169 G HA3 0.745 4.705 3.960 -0.000 0.000 0.253 169 G C -0.458 174.527 174.900 0.142 0.000 1.253 169 G CA 1.022 46.191 45.100 0.114 0.000 0.917 169 G HN 2.068 nan 8.290 nan 0.000 0.480 170 S N -0.805 115.020 115.700 0.210 0.000 2.588 170 S HA 0.661 5.131 4.470 -0.000 0.000 0.275 170 S C -2.116 172.713 174.600 0.382 0.000 1.130 170 S CA -0.318 58.104 58.200 0.371 0.000 0.855 170 S CB 2.602 66.038 63.200 0.393 0.000 1.116 170 S HN 0.791 nan 8.310 nan 0.000 0.472 171 D N 1.754 122.428 120.400 0.457 0.000 2.427 171 D HA 0.455 5.095 4.640 -0.000 0.000 0.226 171 D C -1.717 174.594 176.300 0.018 0.000 1.076 171 D CA -2.374 51.771 54.000 0.242 0.000 0.849 171 D CB 1.707 42.677 40.800 0.283 0.000 1.052 171 D HN 0.284 nan 8.370 nan 0.000 0.515 172 P HA -0.086 nan 4.420 nan 0.000 0.239 172 P C 0.799 177.639 177.300 -0.766 0.000 1.184 172 P CA 0.561 63.186 63.100 -0.791 0.000 0.760 172 P CB 0.289 31.740 31.700 -0.415 0.000 0.884 173 Q N -0.553 118.922 119.800 -0.541 0.000 2.402 173 Q HA -0.051 4.289 4.340 -0.000 0.000 0.206 173 Q C 1.009 176.510 176.000 -0.832 0.000 0.919 173 Q CA 0.895 56.344 55.803 -0.590 0.000 0.923 173 Q CB -0.247 28.187 28.738 -0.506 0.000 1.048 173 Q HN 0.283 nan 8.270 nan 0.000 0.515 174 H N -0.593 118.245 119.070 -0.386 0.000 2.542 174 H HA 0.214 4.769 4.556 -0.000 0.000 0.283 174 H C -1.293 173.916 175.328 -0.197 0.000 1.059 174 H CA -0.224 55.612 56.048 -0.352 0.000 1.162 174 H CB 0.499 30.049 29.762 -0.353 0.000 1.539 174 H HN 0.282 nan 8.280 nan 0.000 0.543 175 Y N -2.321 117.778 120.300 -0.335 0.000 2.581 175 Y HA 0.520 5.070 4.550 0.000 0.000 0.337 175 Y C -1.267 174.470 175.900 -0.272 0.000 1.108 175 Y CA -1.512 56.402 58.100 -0.311 0.000 1.033 175 Y CB 1.114 39.242 38.460 -0.553 0.000 1.318 175 Y HN -0.148 nan 8.280 nan 0.000 0.459 176 E N 1.454 121.600 120.200 -0.090 0.000 2.222 176 E HA 0.591 4.941 4.350 -0.000 0.000 0.272 176 E C 0.205 176.782 176.600 -0.038 0.000 0.982 176 E CA -0.187 56.146 56.400 -0.112 0.000 0.842 176 E CB 1.652 31.309 29.700 -0.071 0.000 1.144 176 E HN 1.198 nan 8.360 nan 0.000 0.397 177 G N 1.916 110.679 108.800 -0.062 0.000 2.645 177 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.239 177 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.239 177 G C -0.740 174.139 174.900 -0.034 0.000 1.331 177 G CA -0.252 44.825 45.100 -0.038 0.000 0.890 177 G HN 0.607 nan 8.290 nan 0.000 0.572 178 N N -0.988 117.687 118.700 -0.042 0.000 2.402 178 N HA 0.697 5.437 4.740 -0.000 0.000 0.294 178 N C -0.364 175.047 175.510 -0.165 0.000 1.203 178 N CA -0.829 52.182 53.050 -0.065 0.000 0.838 178 N CB 0.835 39.361 38.487 0.065 0.000 1.306 178 N HN 0.434 nan 8.380 nan 0.000 0.510 179 F N 0.448 120.352 119.950 -0.076 0.000 2.545 179 F HA 0.098 4.625 4.527 -0.000 0.000 0.348 179 F C 1.088 176.719 175.800 -0.282 0.000 1.163 179 F CA 0.537 58.358 58.000 -0.299 0.000 1.331 179 F CB 0.370 38.987 39.000 -0.638 0.000 1.138 179 F HN 0.339 nan 8.300 nan 0.000 0.602 180 H N 2.708 121.671 119.070 -0.178 0.000 2.609 180 H HA 0.309 4.865 4.556 -0.000 0.000 0.344 180 H C -1.571 173.600 175.328 -0.261 0.000 1.040 180 H CA -0.693 55.308 56.048 -0.078 0.000 1.216 180 H CB 0.957 30.793 29.762 0.125 0.000 1.529 180 H HN 0.527 nan 8.280 nan 0.000 0.519 181 Y N 3.880 123.899 120.300 -0.468 0.000 2.419 181 Y HA 0.388 4.938 4.550 -0.000 0.000 0.328 181 Y C 0.087 175.846 175.900 -0.234 0.000 1.162 181 Y CA -0.791 57.129 58.100 -0.300 0.000 1.174 181 Y CB 1.457 39.770 38.460 -0.246 0.000 1.228 181 Y HN 0.435 nan 8.280 nan 0.000 0.473 182 I N 2.272 122.866 120.570 0.040 0.000 2.468 182 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 182 I C -0.722 175.432 176.117 0.061 0.000 1.038 182 I CA -0.447 60.898 61.300 0.076 0.000 1.083 182 I CB 1.251 39.321 38.000 0.116 0.000 1.223 182 I HN 0.607 nan 8.210 nan 0.000 0.443 183 N N 5.185 123.922 118.700 0.061 0.000 2.415 183 N HA 0.367 5.107 4.740 -0.000 0.000 0.248 183 N C -0.585 174.962 175.510 0.062 0.000 1.271 183 N CA -0.551 52.530 53.050 0.051 0.000 0.913 183 N CB 0.670 39.175 38.487 0.030 0.000 1.129 183 N HN 0.397 nan 8.380 nan 0.000 0.444 184 L N 1.856 123.114 121.223 0.058 0.000 2.452 184 L HA 0.056 4.396 4.340 -0.000 0.000 0.267 184 L C 1.451 178.327 176.870 0.010 0.000 1.188 184 L CA -0.382 54.486 54.840 0.047 0.000 0.821 184 L CB 0.522 42.582 42.059 0.001 0.000 1.102 184 L HN 0.631 nan 8.230 nan 0.000 0.470 185 I N 0.952 121.527 120.570 0.008 0.000 2.353 185 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 185 I C 0.912 177.008 176.117 -0.034 0.000 1.119 185 I CA 1.392 62.692 61.300 0.000 0.000 1.417 185 I CB -0.402 37.605 38.000 0.012 0.000 1.078 185 I HN 0.709 nan 8.210 nan 0.000 0.421 186 K N -0.211 120.145 120.400 -0.074 0.000 2.610 186 K HA 0.204 4.524 4.320 -0.000 0.000 0.278 186 K C -0.886 175.570 176.600 -0.239 0.000 0.964 186 K CA -0.587 55.625 56.287 -0.126 0.000 0.859 186 K CB 1.223 33.661 32.500 -0.104 0.000 1.434 186 K HN -0.131 nan 8.250 nan 0.000 0.410 187 T N 0.115 114.476 114.554 -0.321 0.000 2.856 187 T HA 0.438 4.788 4.350 -0.000 0.000 0.306 187 T C 1.200 175.496 174.700 -0.673 0.000 1.062 187 T CA 0.701 62.438 62.100 -0.606 0.000 1.083 187 T CB 0.755 69.338 68.868 -0.475 0.000 0.984 187 T HN 1.121 nan 8.240 nan 0.000 0.542 188 G N -0.147 107.915 108.800 -1.229 0.000 2.284 188 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 188 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 188 G C 0.048 174.690 174.900 -0.431 0.000 1.009 188 G CA -0.016 44.651 45.100 -0.721 0.000 0.625 188 G HN 1.657 nan 8.290 nan 0.000 0.501 189 V N -4.077 115.591 119.914 -0.411 0.000 2.925 189 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 189 V C -0.144 175.993 176.094 0.071 0.000 1.104 189 V CA -1.548 60.745 62.300 -0.012 0.000 0.954 189 V CB 1.492 33.331 31.823 0.028 0.000 1.022 189 V HN 0.370 nan 8.190 nan 0.000 0.427 190 W N 2.011 123.527 121.300 0.360 0.000 1.395 190 W HA 0.499 5.159 4.660 0.000 0.000 0.451 190 W C 0.526 177.156 176.519 0.184 0.000 0.619 190 W CA 0.107 57.642 57.345 0.315 0.000 2.212 190 W CB 0.238 29.850 29.460 0.254 0.000 1.537 190 W HN 0.758 nan 8.180 nan 0.000 0.275 191 Q N 2.992 122.973 119.800 0.301 0.000 2.304 191 Q HA 0.497 4.837 4.340 -0.000 0.000 0.270 191 Q C -0.569 175.515 176.000 0.139 0.000 1.035 191 Q CA -0.712 55.207 55.803 0.193 0.000 0.781 191 Q CB 1.736 30.556 28.738 0.137 0.000 1.261 191 Q HN 0.449 nan 8.270 nan 0.000 0.444 192 I N -0.331 120.313 120.570 0.122 0.000 3.023 192 I HA 0.590 4.760 4.170 -0.000 0.000 0.312 192 I C -0.848 175.315 176.117 0.077 0.000 1.056 192 I CA -1.190 60.166 61.300 0.094 0.000 1.033 192 I CB 2.101 40.158 38.000 0.094 0.000 1.233 192 I HN 0.648 nan 8.210 nan 0.000 0.462 193 Q N 3.094 122.936 119.800 0.070 0.000 2.267 193 Q HA 0.487 4.827 4.340 -0.000 0.000 0.255 193 Q C -1.032 175.006 176.000 0.062 0.000 0.923 193 Q CA -0.435 55.408 55.803 0.066 0.000 0.925 193 Q CB 1.540 30.314 28.738 0.060 0.000 1.195 193 Q HN 0.778 nan 8.270 nan 0.000 0.417 194 M N 3.507 123.139 119.600 0.053 0.000 2.508 194 M HA 0.388 4.868 4.480 -0.000 0.000 0.327 194 M C -1.021 175.304 176.300 0.041 0.000 1.160 194 M CA -0.362 54.960 55.300 0.037 0.000 0.980 194 M CB 1.322 33.907 32.600 -0.025 0.000 1.693 194 M HN 0.627 nan 8.290 nan 0.000 0.452 195 K N 2.713 123.143 120.400 0.050 0.000 3.271 195 K HA 0.473 4.793 4.320 -0.000 0.000 0.192 195 K C -1.162 175.401 176.600 -0.063 0.000 1.108 195 K CA -0.049 56.244 56.287 0.010 0.000 0.902 195 K CB 0.695 33.207 32.500 0.020 0.000 0.889 195 K HN 0.971 nan 8.250 nan 0.000 0.520 196 G N 0.509 109.272 108.800 -0.062 0.000 2.653 196 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.656 196 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.656 196 G C -1.615 173.305 174.900 0.033 0.000 1.419 196 G CA -0.985 44.029 45.100 -0.143 0.000 0.862 196 G HN 0.039 nan 8.290 nan 0.000 0.639 197 V N 1.386 121.242 119.914 -0.097 0.000 2.444 197 V HA 0.767 4.887 4.120 -0.000 0.000 0.294 197 V C 0.405 176.415 176.094 -0.139 0.000 1.022 197 V CA -0.680 61.477 62.300 -0.238 0.000 0.850 197 V CB 1.756 33.268 31.823 -0.519 0.000 0.992 197 V HN 0.926 nan 8.190 nan 0.000 0.426 198 S N 3.196 118.833 115.700 -0.104 0.000 2.509 198 S HA 0.659 5.129 4.470 -0.000 0.000 0.297 198 S C -0.338 174.184 174.600 -0.130 0.000 1.118 198 S CA -0.555 57.613 58.200 -0.053 0.000 1.074 198 S CB 1.946 65.179 63.200 0.055 0.000 1.038 198 S HN 0.468 nan 8.310 nan 0.000 0.498 199 V N 3.620 123.481 119.914 -0.087 0.000 2.350 199 V HA 0.593 4.713 4.120 -0.000 0.000 0.276 199 V C 1.211 177.280 176.094 -0.042 0.000 1.028 199 V CA 0.500 62.753 62.300 -0.079 0.000 0.860 199 V CB 0.151 31.935 31.823 -0.064 0.000 0.990 199 V HN 1.218 nan 8.190 nan 0.000 0.453 200 G N 5.564 114.345 108.800 -0.032 0.000 2.672 200 G HA2 -0.388 3.571 3.960 -0.000 0.000 0.332 200 G HA3 -0.388 3.571 3.960 -0.000 0.000 0.332 200 G C 1.363 176.253 174.900 -0.016 0.000 1.213 200 G CA 1.195 46.286 45.100 -0.015 0.000 0.980 200 G HN 1.151 nan 8.290 nan 0.000 0.548 201 S N -0.595 115.098 115.700 -0.011 0.000 2.414 201 S HA 0.383 4.853 4.470 -0.000 0.000 0.227 201 S C 1.096 175.694 174.600 -0.004 0.000 1.022 201 S CA 1.476 59.672 58.200 -0.007 0.000 0.958 201 S CB 0.088 63.283 63.200 -0.007 0.000 0.797 201 S HN 1.320 nan 8.310 nan 0.000 0.493 202 S N 1.850 117.543 115.700 -0.011 0.000 2.473 202 S HA 0.468 4.938 4.470 -0.000 0.000 0.307 202 S C -0.562 174.022 174.600 -0.027 0.000 1.094 202 S CA -0.738 57.452 58.200 -0.017 0.000 1.070 202 S CB 1.552 64.741 63.200 -0.019 0.000 1.019 202 S HN 0.286 nan 8.310 nan 0.000 0.480 203 T N 3.061 117.590 114.554 -0.043 0.000 2.758 203 T HA 0.031 4.381 4.350 -0.000 0.000 0.281 203 T C 0.997 175.665 174.700 -0.053 0.000 0.963 203 T CA 0.221 62.276 62.100 -0.075 0.000 1.201 203 T CB -0.174 68.602 68.868 -0.154 0.000 0.906 203 T HN 0.571 nan 8.240 nan 0.000 0.528 204 L N 4.390 125.586 121.223 -0.046 0.000 2.642 204 L HA 0.495 4.835 4.340 -0.000 0.000 0.233 204 L C -0.373 176.495 176.870 -0.004 0.000 1.077 204 L CA 0.660 55.486 54.840 -0.024 0.000 0.879 204 L CB 0.407 42.450 42.059 -0.026 0.000 1.151 204 L HN 0.498 nan 8.230 nan 0.000 0.495 205 L N -2.691 118.526 121.223 -0.010 0.000 2.403 205 L HA 0.316 4.656 4.340 -0.000 0.000 0.253 205 L C 0.364 177.251 176.870 0.029 0.000 1.045 205 L CA -0.815 54.051 54.840 0.044 0.000 0.845 205 L CB 1.577 43.723 42.059 0.145 0.000 1.447 205 L HN -0.115 nan 8.230 nan 0.000 0.411 206 c N 0.966 119.623 118.600 0.096 0.000 4.165 206 c HA -0.158 4.412 4.570 -0.000 0.000 0.299 206 c C 1.874 175.971 174.090 0.011 0.000 1.445 206 c CA 0.820 57.201 56.329 0.088 0.000 2.029 206 c CB -1.588 40.982 42.510 0.100 0.000 1.288 206 c HN 0.963 nan 8.230 nan 0.000 0.752 207 E N 0.199 120.396 120.200 -0.004 0.000 2.070 207 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 207 E C 0.596 177.180 176.600 -0.026 0.000 1.004 207 E CA 1.747 58.126 56.400 -0.036 0.000 0.805 207 E CB -0.257 29.429 29.700 -0.023 0.000 0.744 207 E HN 0.828 nan 8.360 nan 0.000 0.451 208 D N 0.893 121.293 120.400 0.001 0.000 2.970 208 D HA 0.322 4.962 4.640 -0.000 0.000 0.282 208 D C 0.390 176.702 176.300 0.019 0.000 1.291 208 D CA 0.311 54.313 54.000 0.004 0.000 0.967 208 D CB 0.421 41.224 40.800 0.006 0.000 1.017 208 D HN 0.179 nan 8.370 nan 0.000 0.512 209 G N 0.816 109.627 108.800 0.019 0.000 2.825 209 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.684 209 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.684 209 G C 0.128 175.069 174.900 0.069 0.000 1.528 209 G CA -0.488 44.635 45.100 0.038 0.000 0.963 209 G HN 0.785 nan 8.290 nan 0.000 0.577 210 c N -0.739 117.914 118.600 0.089 0.000 3.233 210 c HA 0.784 5.354 4.570 -0.000 0.000 0.358 210 c C -0.468 173.707 174.090 0.143 0.000 1.461 210 c CA -1.044 55.370 56.329 0.141 0.000 1.180 210 c CB 0.590 43.237 42.510 0.228 0.000 1.604 210 c HN 1.374 nan 8.230 nan 0.000 0.437 211 L N 1.454 122.791 121.223 0.190 0.000 2.330 211 L HA 0.844 5.184 4.340 -0.000 0.000 0.271 211 L C 0.276 177.268 176.870 0.202 0.000 1.013 211 L CA -0.439 54.495 54.840 0.156 0.000 0.816 211 L CB 1.597 43.730 42.059 0.124 0.000 1.287 211 L HN 1.123 nan 8.230 nan 0.000 0.435 212 A N 2.778 125.676 122.820 0.130 0.000 2.359 212 A HA 0.713 5.032 4.320 -0.000 0.000 0.303 212 A C -1.000 176.643 177.584 0.098 0.000 1.066 212 A CA -0.440 51.664 52.037 0.112 0.000 0.730 212 A CB 1.168 20.152 19.000 -0.027 0.000 1.211 212 A HN 0.646 nan 8.150 nan 0.000 0.439 213 L N 2.360 123.652 121.223 0.115 0.000 2.326 213 L HA 0.406 4.746 4.340 -0.000 0.000 0.278 213 L C -0.461 176.472 176.870 0.106 0.000 1.092 213 L CA -0.661 54.264 54.840 0.141 0.000 0.810 213 L CB 1.716 43.862 42.059 0.145 0.000 1.153 213 L HN 0.478 nan 8.230 nan 0.000 0.439 214 V N 2.506 122.521 119.914 0.168 0.000 2.320 214 V HA 0.158 4.278 4.120 -0.000 0.000 0.265 214 V C -0.315 175.857 176.094 0.130 0.000 1.048 214 V CA -0.391 61.989 62.300 0.132 0.000 0.865 214 V CB 0.881 32.815 31.823 0.184 0.000 1.043 214 V HN 0.560 nan 8.190 nan 0.000 0.474 215 D N 3.630 124.071 120.400 0.069 0.000 2.454 215 D HA 0.183 4.823 4.640 -0.000 0.000 0.225 215 D C 1.473 177.763 176.300 -0.017 0.000 1.081 215 D CA -0.126 53.896 54.000 0.038 0.000 0.864 215 D CB 1.882 42.734 40.800 0.087 0.000 1.040 215 D HN 0.624 nan 8.370 nan 0.000 0.517 216 T N -0.085 114.362 114.554 -0.179 0.000 2.977 216 T HA -0.041 4.309 4.350 -0.000 0.000 0.271 216 T C 1.525 176.244 174.700 0.031 0.000 1.105 216 T CA 0.687 62.647 62.100 -0.233 0.000 1.116 216 T CB 0.062 68.417 68.868 -0.856 0.000 0.878 216 T HN 0.315 nan 8.240 nan 0.000 0.509 217 G N 0.374 109.187 108.800 0.023 0.000 3.371 217 G HA2 0.570 4.530 3.960 -0.000 0.000 0.248 217 G HA3 0.570 4.530 3.960 -0.000 0.000 0.248 217 G C 0.226 175.181 174.900 0.093 0.000 1.161 217 G CA -0.069 45.064 45.100 0.055 0.000 0.796 217 G HN 0.789 nan 8.290 nan 0.000 0.539 218 A N -0.053 122.841 122.820 0.124 0.000 2.288 218 A HA 0.682 5.002 4.320 -0.000 0.000 0.320 218 A C 1.199 178.901 177.584 0.197 0.000 1.217 218 A CA -0.222 51.903 52.037 0.145 0.000 0.840 218 A CB 1.258 20.346 19.000 0.147 0.000 1.179 218 A HN 0.099 nan 8.150 nan 0.000 0.504 219 S N 1.149 116.958 115.700 0.181 0.000 2.345 219 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 219 S C 0.414 175.284 174.600 0.450 0.000 1.031 219 S CA 1.262 59.622 58.200 0.265 0.000 0.996 219 S CB -0.321 62.947 63.200 0.113 0.000 0.882 219 S HN 0.700 nan 8.310 nan 0.000 0.445 220 Y N -0.010 120.381 120.300 0.151 0.000 2.596 220 Y HA 0.552 5.102 4.550 -0.000 0.000 0.326 220 Y C 0.331 176.318 175.900 0.144 0.000 1.167 220 Y CA -2.639 55.541 58.100 0.132 0.000 1.246 220 Y CB 0.075 38.563 38.460 0.046 0.000 1.347 220 Y HN -0.010 nan 8.280 nan 0.000 0.515 221 I N 1.470 122.223 120.570 0.304 0.000 2.474 221 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 221 I C 0.060 176.358 176.117 0.302 0.000 1.048 221 I CA 0.137 61.590 61.300 0.254 0.000 1.383 221 I CB 0.758 38.902 38.000 0.241 0.000 1.412 221 I HN 0.587 nan 8.210 nan 0.000 0.531 222 S N 4.001 119.856 115.700 0.259 0.000 2.671 222 S HA 0.958 5.428 4.470 -0.000 0.000 0.299 222 S C -0.421 174.185 174.600 0.010 0.000 1.116 222 S CA -0.738 57.570 58.200 0.181 0.000 0.912 222 S CB 2.205 65.493 63.200 0.146 0.000 1.130 222 S HN 0.821 nan 8.310 nan 0.000 0.501 223 G N 0.221 108.827 108.800 -0.323 0.000 2.684 223 G HA2 0.579 4.539 3.960 -0.000 0.000 0.290 223 G HA3 0.579 4.539 3.960 -0.000 0.000 0.290 223 G C -0.495 174.059 174.900 -0.577 0.000 1.425 223 G CA -0.318 44.154 45.100 -1.047 0.000 0.822 223 G HN 1.311 nan 8.290 nan 0.000 0.482 224 S N -0.600 114.748 115.700 -0.587 0.000 2.576 224 S HA 0.172 4.642 4.470 -0.000 0.000 0.272 224 S C 1.587 176.067 174.600 -0.200 0.000 1.352 224 S CA 1.019 59.049 58.200 -0.283 0.000 1.021 224 S CB 0.825 63.895 63.200 -0.217 0.000 0.887 224 S HN 0.630 nan 8.310 nan 0.000 0.542 225 T N 2.731 117.225 114.554 -0.100 0.000 2.699 225 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 225 T C 2.078 176.757 174.700 -0.035 0.000 1.036 225 T CA 2.114 64.188 62.100 -0.044 0.000 1.147 225 T CB -0.841 68.015 68.868 -0.020 0.000 0.862 225 T HN 0.826 nan 8.240 nan 0.000 0.446 226 S N 1.499 117.170 115.700 -0.047 0.000 2.387 226 S HA -0.049 4.421 4.470 -0.000 0.000 0.226 226 S C 2.410 176.995 174.600 -0.024 0.000 1.026 226 S CA 0.961 59.146 58.200 -0.025 0.000 0.972 226 S CB -0.338 62.851 63.200 -0.018 0.000 0.814 226 S HN 0.454 nan 8.310 nan 0.000 0.477 227 S N 2.106 117.765 115.700 -0.068 0.000 2.371 227 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 227 S C 1.805 176.396 174.600 -0.015 0.000 1.029 227 S CA 0.713 58.905 58.200 -0.013 0.000 0.978 227 S CB -0.368 62.787 63.200 -0.076 0.000 0.833 227 S HN 0.337 nan 8.310 nan 0.000 0.466 228 I N 2.224 122.734 120.570 -0.100 0.000 2.286 228 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 228 I C 2.379 178.420 176.117 -0.126 0.000 1.115 228 I CA 1.254 62.502 61.300 -0.088 0.000 1.392 228 I CB -1.384 36.580 38.000 -0.060 0.000 1.065 228 I HN 0.378 nan 8.210 nan 0.000 0.418 229 E N 0.952 121.124 120.200 -0.047 0.000 2.031 229 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 229 E C 2.214 178.793 176.600 -0.034 0.000 0.994 229 E CA 1.493 57.882 56.400 -0.018 0.000 0.800 229 E CB -0.038 29.679 29.700 0.028 0.000 0.752 229 E HN 0.329 nan 8.360 nan 0.000 0.447 230 K N 0.470 120.863 120.400 -0.011 0.000 2.020 230 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 230 K C 2.202 178.793 176.600 -0.015 0.000 1.050 230 K CA 1.355 57.642 56.287 0.001 0.000 0.929 230 K CB -0.272 32.245 32.500 0.028 0.000 0.714 230 K HN 0.019 nan 8.250 nan 0.000 0.443 231 L N 0.563 121.777 121.223 -0.015 0.000 2.012 231 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 231 L C 1.988 178.799 176.870 -0.098 0.000 1.073 231 L CA 1.809 56.629 54.840 -0.033 0.000 0.748 231 L CB -0.362 41.716 42.059 0.032 0.000 0.891 231 L HN 0.260 nan 8.230 nan 0.000 0.431 232 M N -0.771 118.721 119.600 -0.180 0.000 2.229 232 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 232 M C 2.215 178.459 176.300 -0.092 0.000 1.063 232 M CA 1.332 56.495 55.300 -0.228 0.000 1.114 232 M CB -1.252 31.016 32.600 -0.553 0.000 1.387 232 M HN 0.469 nan 8.290 nan 0.000 0.420 233 E N 0.464 120.629 120.200 -0.058 0.000 2.110 233 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 233 E C 1.813 178.410 176.600 -0.006 0.000 0.988 233 E CA 1.301 57.695 56.400 -0.010 0.000 0.804 233 E CB 0.198 29.898 29.700 -0.000 0.000 0.745 233 E HN 0.440 nan 8.360 nan 0.000 0.458 234 A N 0.175 122.984 122.820 -0.018 0.000 2.119 234 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 234 A C 1.844 179.425 177.584 -0.006 0.000 1.153 234 A CA 0.615 52.645 52.037 -0.012 0.000 0.692 234 A CB 0.012 18.999 19.000 -0.022 0.000 0.799 234 A HN 0.211 nan 8.150 nan 0.000 0.458 235 L N -2.010 119.208 121.223 -0.009 0.000 2.470 235 L HA 0.325 4.665 4.340 -0.000 0.000 0.219 235 L C 1.559 178.449 176.870 0.034 0.000 1.071 235 L CA 1.286 56.137 54.840 0.017 0.000 0.850 235 L CB -0.428 41.634 42.059 0.005 0.000 1.040 235 L HN 0.624 nan 8.230 nan 0.000 0.475 236 G N -0.036 108.779 108.800 0.025 0.000 2.212 236 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.255 236 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.255 236 G C 0.355 175.297 174.900 0.069 0.000 1.062 236 G CA 0.291 45.417 45.100 0.044 0.000 0.815 236 G HN 0.649 nan 8.290 nan 0.000 0.497 237 A N -1.041 121.823 122.820 0.073 0.000 2.269 237 A HA 1.090 5.410 4.320 -0.000 0.000 0.319 237 A C 0.323 178.033 177.584 0.208 0.000 1.110 237 A CA 0.726 52.845 52.037 0.136 0.000 0.847 237 A CB 1.219 20.306 19.000 0.144 0.000 1.161 237 A HN 1.865 nan 8.150 nan 0.000 0.497 238 K N 0.856 121.419 120.400 0.271 0.000 2.422 238 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 238 K C -0.508 176.256 176.600 0.274 0.000 0.933 238 K CA -0.765 55.688 56.287 0.276 0.000 0.798 238 K CB 1.097 33.688 32.500 0.151 0.000 1.238 238 K HN 0.917 nan 8.250 nan 0.000 0.428 239 K N 2.163 122.660 120.400 0.161 0.000 2.419 239 K HA 0.078 4.398 4.320 -0.000 0.000 0.282 239 K C 0.268 176.815 176.600 -0.089 0.000 1.056 239 K CA 0.064 56.219 56.287 -0.219 0.000 1.035 239 K CB 0.263 32.649 32.500 -0.191 0.000 0.921 239 K HN 0.690 nan 8.250 nan 0.000 0.472 243 F N 1.611 121.521 119.950 -0.066 0.000 2.113 243 F HA 0.011 4.538 4.527 0.000 0.000 0.297 243 F C 1.211 176.941 175.800 -0.117 0.000 1.103 243 F CA 0.806 58.763 58.000 -0.072 0.000 1.248 243 F CB -0.422 38.595 39.000 0.029 0.000 0.999 243 F HN 0.250 nan 8.300 nan 0.000 0.475 244 D N -2.404 118.124 120.400 0.212 0.000 2.689 244 D HA 0.230 4.870 4.640 -0.000 0.000 0.255 244 D C -1.396 174.893 176.300 -0.017 0.000 1.113 244 D CA -0.509 53.626 54.000 0.224 0.000 1.115 244 D CB 0.818 41.932 40.800 0.523 0.000 1.334 244 D HN -0.080 nan 8.370 nan 0.000 0.621 245 Y N 0.216 120.677 120.300 0.269 0.000 2.341 245 Y HA 0.378 4.928 4.550 -0.000 0.000 0.337 245 Y C 0.381 176.384 175.900 0.172 0.000 1.014 245 Y CA -0.753 57.458 58.100 0.185 0.000 1.111 245 Y CB 1.822 40.378 38.460 0.161 0.000 1.194 245 Y HN 0.108 nan 8.280 nan 0.000 0.462 246 V N 1.104 121.184 119.914 0.276 0.000 3.019 246 V HA 0.910 5.030 4.120 -0.000 0.000 0.317 246 V C -0.953 175.244 176.094 0.171 0.000 1.094 246 V CA -0.967 61.453 62.300 0.200 0.000 1.000 246 V CB 1.816 33.731 31.823 0.153 0.000 1.060 246 V HN 0.501 nan 8.190 nan 0.000 0.443 247 V N 0.811 120.805 119.914 0.133 0.000 3.049 247 V HA 0.499 4.619 4.120 -0.000 0.000 0.309 247 V C -0.474 175.666 176.094 0.078 0.000 1.148 247 V CA -0.952 61.410 62.300 0.103 0.000 0.990 247 V CB 2.541 34.425 31.823 0.101 0.000 1.039 247 V HN 0.976 nan 8.190 nan 0.000 0.430 248 K N 1.327 121.763 120.400 0.061 0.000 2.412 248 K HA 0.136 4.456 4.320 -0.000 0.000 0.281 248 K C 1.130 177.754 176.600 0.039 0.000 1.027 248 K CA 0.045 56.360 56.287 0.047 0.000 0.989 248 K CB 0.739 33.263 32.500 0.039 0.000 0.935 248 K HN 0.894 nan 8.250 nan 0.000 0.475 249 c N 2.031 120.652 118.600 0.036 0.000 2.385 249 c HA -0.195 4.375 4.570 -0.000 0.000 0.275 249 c C 2.268 176.366 174.090 0.014 0.000 1.207 249 c CA 1.356 57.701 56.329 0.027 0.000 1.760 249 c CB -0.901 41.625 42.510 0.027 0.000 2.051 249 c HN 0.867 nan 8.230 nan 0.000 0.467 250 N N 1.261 119.969 118.700 0.013 0.000 2.396 250 N HA -0.135 4.605 4.740 -0.000 0.000 0.180 250 N C 1.160 176.672 175.510 0.003 0.000 1.028 250 N CA 1.159 54.213 53.050 0.006 0.000 0.893 250 N CB -0.692 37.799 38.487 0.007 0.000 0.967 250 N HN 0.640 nan 8.380 nan 0.000 0.440 251 E N 0.095 120.301 120.200 0.010 0.000 2.481 251 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 251 E C 1.802 178.402 176.600 0.001 0.000 1.047 251 E CA 0.227 56.633 56.400 0.010 0.000 0.867 251 E CB -0.124 29.589 29.700 0.022 0.000 0.858 251 E HN 0.534 nan 8.360 nan 0.000 0.513 252 G N 2.724 111.518 108.800 -0.010 0.000 2.553 252 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 252 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 252 G C -0.816 174.042 174.900 -0.069 0.000 1.195 252 G CA 0.566 45.640 45.100 -0.043 0.000 0.779 252 G HN 0.248 nan 8.290 nan 0.000 0.577 253 P HA 0.024 nan 4.420 nan 0.000 0.229 253 P C 1.481 178.758 177.300 -0.038 0.000 1.150 253 P CA 1.150 64.217 63.100 -0.056 0.000 0.765 253 P CB -0.015 31.662 31.700 -0.039 0.000 0.783 254 T N -1.162 113.378 114.554 -0.023 0.000 3.051 254 T HA 0.144 4.494 4.350 -0.000 0.000 0.255 254 T C 0.838 175.542 174.700 0.006 0.000 1.085 254 T CA -0.028 62.068 62.100 -0.006 0.000 1.109 254 T CB -0.247 68.622 68.868 0.003 0.000 0.921 254 T HN -0.017 nan 8.240 nan 0.000 0.488 255 L N 2.921 124.149 121.223 0.008 0.000 2.467 255 L HA 0.248 4.588 4.340 -0.000 0.000 0.270 255 L C -1.878 175.030 176.870 0.063 0.000 1.205 255 L CA -1.751 53.123 54.840 0.057 0.000 0.828 255 L CB -0.054 42.064 42.059 0.098 0.000 1.101 255 L HN 0.025 nan 8.230 nan 0.000 0.479 256 P HA 0.175 nan 4.420 nan 0.000 0.276 256 P C -1.264 176.129 177.300 0.155 0.000 1.252 256 P CA -0.617 62.531 63.100 0.080 0.000 0.802 256 P CB 0.600 32.328 31.700 0.046 0.000 1.035 257 D N 0.282 120.739 120.400 0.094 0.000 2.341 257 D HA 0.317 4.957 4.640 -0.000 0.000 0.245 257 D C 0.151 176.468 176.300 0.028 0.000 1.106 257 D CA 0.323 54.386 54.000 0.106 0.000 0.905 257 D CB 0.420 41.242 40.800 0.036 0.000 1.202 257 D HN 0.200 nan 8.370 nan 0.000 0.426 258 I N 1.022 121.588 120.570 -0.007 0.000 2.406 258 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 258 I C -0.229 175.714 176.117 -0.289 0.000 0.999 258 I CA -0.441 60.717 61.300 -0.236 0.000 1.124 258 I CB 1.557 39.324 38.000 -0.389 0.000 1.289 258 I HN 0.040 nan 8.210 nan 0.000 0.441 259 S N 5.631 121.082 115.700 -0.415 0.000 2.502 259 S HA 0.617 5.087 4.470 -0.000 0.000 0.304 259 S C -0.786 173.461 174.600 -0.589 0.000 1.097 259 S CA -0.512 57.452 58.200 -0.394 0.000 1.045 259 S CB 1.032 64.021 63.200 -0.351 0.000 1.019 259 S HN 0.259 nan 8.310 nan 0.000 0.481 260 F N 1.862 121.719 119.950 -0.155 0.000 2.388 260 F HA 0.324 4.851 4.527 -0.000 0.000 0.358 260 F C 0.475 176.187 175.800 -0.148 0.000 1.122 260 F CA -0.750 57.157 58.000 -0.154 0.000 1.056 260 F CB 0.626 39.522 39.000 -0.173 0.000 1.155 260 F HN 0.563 nan 8.300 nan 0.000 0.461 261 H N 4.584 123.692 119.070 0.063 0.000 3.004 261 H HA 0.479 5.035 4.556 -0.000 0.000 0.267 261 H C -0.702 174.683 175.328 0.094 0.000 1.165 261 H CA 0.016 56.101 56.048 0.061 0.000 1.450 261 H CB 0.218 29.975 29.762 -0.008 0.000 1.488 261 H HN 0.455 nan 8.280 nan 0.000 0.478 262 L N 1.501 122.870 121.223 0.245 0.000 2.385 262 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 262 L C 0.937 177.969 176.870 0.269 0.000 0.990 262 L CA -0.937 54.028 54.840 0.208 0.000 0.821 262 L CB 2.071 44.187 42.059 0.095 0.000 1.279 262 L HN 0.832 nan 8.230 nan 0.000 0.412 263 G N 1.759 110.697 108.800 0.230 0.000 2.379 263 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.297 263 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.297 263 G C 0.996 176.055 174.900 0.264 0.000 1.004 263 G CA 0.860 46.135 45.100 0.291 0.000 0.921 263 G HN 1.500 nan 8.290 nan 0.000 0.511 264 G N -1.868 107.025 108.800 0.155 0.000 2.179 264 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 264 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 264 G C 0.493 175.385 174.900 -0.013 0.000 0.977 264 G CA 1.290 46.437 45.100 0.079 0.000 0.641 264 G HN 0.903 nan 8.290 nan 0.000 0.533 265 K N 0.038 120.407 120.400 -0.052 0.000 2.280 265 K HA 0.560 4.880 4.320 -0.000 0.000 0.234 265 K C -0.453 176.032 176.600 -0.190 0.000 1.028 265 K CA -0.805 55.360 56.287 -0.202 0.000 0.882 265 K CB 1.263 33.533 32.500 -0.384 0.000 1.194 265 K HN 0.134 nan 8.250 nan 0.000 0.458 266 E N 1.278 121.247 120.200 -0.385 0.000 2.191 266 E HA 0.235 4.585 4.350 -0.000 0.000 0.278 266 E C -1.082 175.166 176.600 -0.587 0.000 0.972 266 E CA -0.464 55.688 56.400 -0.413 0.000 0.804 266 E CB 1.068 30.541 29.700 -0.378 0.000 1.110 266 E HN 0.357 nan 8.360 nan 0.000 0.394 267 Y N 0.742 120.921 120.300 -0.201 0.000 2.402 267 Y HA 0.220 4.770 4.550 -0.000 0.000 0.332 267 Y C 0.265 176.211 175.900 0.077 0.000 0.960 267 Y CA -0.498 57.460 58.100 -0.236 0.000 1.228 267 Y CB 1.459 39.597 38.460 -0.537 0.000 1.120 267 Y HN 0.135 nan 8.280 nan 0.000 0.491 268 T N 4.884 119.551 114.554 0.188 0.000 2.829 268 T HA 0.539 4.889 4.350 -0.000 0.000 0.282 268 T C -0.782 174.057 174.700 0.233 0.000 0.990 268 T CA -0.569 61.627 62.100 0.160 0.000 1.028 268 T CB 0.956 69.841 68.868 0.029 0.000 0.951 268 T HN 0.175 nan 8.240 nan 0.000 0.460 269 L N 3.741 125.096 121.223 0.221 0.000 2.325 269 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 269 L C 0.883 177.884 176.870 0.217 0.000 1.004 269 L CA -0.372 54.612 54.840 0.239 0.000 0.823 269 L CB 1.611 43.904 42.059 0.391 0.000 1.236 269 L HN 0.873 nan 8.230 nan 0.000 0.415 270 T N -1.223 113.388 114.554 0.095 0.000 2.874 270 T HA 0.254 4.604 4.350 -0.000 0.000 0.281 270 T C 1.379 175.963 174.700 -0.193 0.000 0.994 270 T CA -0.009 62.102 62.100 0.018 0.000 1.015 270 T CB 1.025 69.868 68.868 -0.043 0.000 1.028 270 T HN 0.616 nan 8.240 nan 0.000 0.523 271 S N 0.811 116.263 115.700 -0.412 0.000 2.420 271 S HA -0.177 4.293 4.470 -0.000 0.000 0.237 271 S C 2.286 176.469 174.600 -0.694 0.000 1.023 271 S CA 0.857 58.441 58.200 -1.027 0.000 0.991 271 S CB -1.229 61.609 63.200 -0.603 0.000 0.792 271 S HN 1.074 nan 8.310 nan 0.000 0.488 272 A N 1.661 124.274 122.820 -0.345 0.000 2.070 272 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 272 A C 1.850 179.321 177.584 -0.188 0.000 1.159 272 A CA 1.474 53.382 52.037 -0.215 0.000 0.656 272 A CB -0.403 18.520 19.000 -0.129 0.000 0.800 272 A HN 0.540 nan 8.150 nan 0.000 0.453 273 D N -1.996 118.291 120.400 -0.189 0.000 2.338 273 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 273 D C 1.356 177.610 176.300 -0.077 0.000 0.997 273 D CA 1.214 55.157 54.000 -0.094 0.000 0.880 273 D CB -0.120 40.670 40.800 -0.016 0.000 0.980 273 D HN 0.781 nan 8.370 nan 0.000 0.509 274 Y N -0.663 119.557 120.300 -0.134 0.000 2.444 274 Y HA 0.431 4.981 4.550 0.000 0.000 0.249 274 Y C 0.222 175.934 175.900 -0.314 0.000 1.134 274 Y CA -0.501 57.476 58.100 -0.206 0.000 1.261 274 Y CB 0.033 38.442 38.460 -0.085 0.000 1.143 274 Y HN -0.367 nan 8.280 nan 0.000 0.523 275 V N 2.201 121.879 119.914 -0.392 0.000 2.435 275 V HA 0.200 4.320 4.120 -0.000 0.000 0.290 275 V C -0.869 175.085 176.094 -0.233 0.000 1.030 275 V CA -0.763 61.378 62.300 -0.264 0.000 0.881 275 V CB 0.868 32.565 31.823 -0.210 0.000 0.983 275 V HN 0.077 nan 8.190 nan 0.000 0.445 276 F N 3.755 123.690 119.950 -0.026 0.000 2.566 276 F HA 0.279 4.806 4.527 -0.000 0.000 0.349 276 F C 1.216 177.004 175.800 -0.020 0.000 1.245 276 F CA -0.414 57.574 58.000 -0.021 0.000 1.169 276 F CB 0.145 39.142 39.000 -0.005 0.000 1.470 276 F HN 0.438 nan 8.300 nan 0.000 0.634 277 Q N 3.513 123.387 119.800 0.123 0.000 2.815 277 Q HA 0.018 4.358 4.340 -0.000 0.000 0.235 277 Q C 1.041 177.076 176.000 0.057 0.000 1.354 277 Q CA 0.050 55.889 55.803 0.060 0.000 0.953 277 Q CB 0.261 29.005 28.738 0.010 0.000 1.613 277 Q HN 0.617 nan 8.270 nan 0.000 0.572 278 E N 1.648 121.885 120.200 0.062 0.000 2.006 278 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 278 E C 0.658 177.268 176.600 0.017 0.000 0.993 278 E CA 0.627 57.044 56.400 0.029 0.000 0.808 278 E CB -0.016 29.692 29.700 0.013 0.000 0.764 278 E HN 0.457 nan 8.360 nan 0.000 0.449 279 K N 0.131 120.541 120.400 0.016 0.000 2.947 279 K HA -0.250 4.070 4.320 -0.000 0.000 0.279 279 K C 0.218 176.831 176.600 0.022 0.000 1.052 279 K CA 1.491 57.789 56.287 0.018 0.000 0.838 279 K CB -0.739 31.770 32.500 0.014 0.000 1.230 279 K HN 0.083 nan 8.250 nan 0.000 0.436 280 K N 0.179 120.594 120.400 0.025 0.000 2.395 280 K HA 0.495 4.815 4.320 -0.000 0.000 0.247 280 K C -0.495 176.129 176.600 0.039 0.000 0.973 280 K CA -0.854 55.451 56.287 0.030 0.000 0.828 280 K CB 1.754 34.269 32.500 0.026 0.000 1.272 280 K HN -0.105 nan 8.250 nan 0.000 0.439 281 L N 1.550 122.802 121.223 0.048 0.000 2.312 281 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 281 L C -0.534 176.381 176.870 0.074 0.000 1.070 281 L CA -0.828 54.050 54.840 0.065 0.000 0.805 281 L CB 1.217 43.320 42.059 0.073 0.000 1.174 281 L HN 0.597 nan 8.230 nan 0.000 0.434 282 c N 1.313 119.966 118.600 0.087 0.000 2.493 282 c HA 0.541 5.111 4.570 -0.000 0.000 0.326 282 c C 0.551 174.728 174.090 0.145 0.000 1.200 282 c CA -0.387 56.006 56.329 0.106 0.000 1.739 282 c CB 1.882 44.442 42.510 0.084 0.000 2.300 282 c HN 0.736 nan 8.230 nan 0.000 0.500 283 T N 4.226 118.900 114.554 0.200 0.000 2.882 283 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 283 T C -0.283 174.536 174.700 0.198 0.000 0.992 283 T CA -0.258 61.994 62.100 0.254 0.000 1.076 283 T CB 0.475 69.538 68.868 0.325 0.000 0.961 283 T HN 0.380 nan 8.240 nan 0.000 0.490 284 L N 1.937 123.255 121.223 0.158 0.000 2.307 284 L HA 0.567 4.907 4.340 -0.000 0.000 0.282 284 L C 0.783 177.487 176.870 -0.276 0.000 1.051 284 L CA -1.057 53.794 54.840 0.018 0.000 0.804 284 L CB 0.975 43.120 42.059 0.143 0.000 1.197 284 L HN 0.723 nan 8.230 nan 0.000 0.431 285 A N 5.445 127.888 122.820 -0.630 0.000 3.197 285 A HA 0.572 4.892 4.320 -0.000 0.000 0.263 285 A C 0.009 177.166 177.584 -0.713 0.000 1.524 285 A CA -0.078 51.188 52.037 -1.284 0.000 1.176 285 A CB -0.734 17.560 19.000 -1.176 0.000 1.096 285 A HN 0.624 nan 8.150 nan 0.000 0.655 286 I N -0.592 119.806 120.570 -0.288 0.000 2.582 286 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 286 I C -0.341 176.035 176.117 0.432 0.000 1.066 286 I CA -0.314 61.053 61.300 0.113 0.000 1.053 286 I CB 2.061 40.114 38.000 0.088 0.000 1.241 286 I HN 0.426 nan 8.210 nan 0.000 0.421 287 H N 2.580 121.868 119.070 0.363 0.000 2.980 287 H HA 0.717 5.273 4.556 -0.000 0.000 0.367 287 H C -0.802 174.658 175.328 0.220 0.000 1.206 287 H CA -1.157 55.116 56.048 0.375 0.000 1.126 287 H CB 2.301 32.311 29.762 0.413 0.000 1.838 287 H HN 0.680 nan 8.280 nan 0.000 0.552 288 A N 2.792 125.765 122.820 0.255 0.000 2.327 288 A HA 0.552 4.872 4.320 -0.000 0.000 0.283 288 A C -0.525 177.098 177.584 0.066 0.000 1.127 288 A CA -0.209 51.885 52.037 0.094 0.000 0.810 288 A CB 0.450 19.490 19.000 0.067 0.000 1.066 288 A HN 0.490 nan 8.150 nan 0.000 0.492 289 M N 2.301 121.909 119.600 0.013 0.000 2.277 289 M HA 0.246 4.726 4.480 -0.000 0.000 0.282 289 M C -1.823 174.465 176.300 -0.020 0.000 1.074 289 M CA -0.444 54.869 55.300 0.022 0.000 0.954 289 M CB 2.252 34.889 32.600 0.062 0.000 1.672 289 M HN 0.619 nan 8.290 nan 0.000 0.471 290 D N 4.551 124.945 120.400 -0.009 0.000 2.443 290 D HA 0.398 5.038 4.640 -0.000 0.000 0.221 290 D C -0.135 176.164 176.300 -0.000 0.000 1.097 290 D CA -0.220 53.768 54.000 -0.020 0.000 0.865 290 D CB 1.575 42.362 40.800 -0.022 0.000 1.034 290 D HN 0.410 nan 8.370 nan 0.000 0.511 291 I N 3.893 124.463 120.570 -0.000 0.000 2.371 291 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 291 I C -2.103 174.022 176.117 0.014 0.000 1.028 291 I CA -1.918 59.394 61.300 0.018 0.000 1.345 291 I CB 0.605 38.624 38.000 0.032 0.000 1.407 291 I HN -0.067 nan 8.210 nan 0.000 0.501 292 P HA 0.343 nan 4.420 nan 0.000 0.282 292 P C -2.569 174.740 177.300 0.015 0.000 1.249 292 P CA -1.740 61.368 63.100 0.013 0.000 0.806 292 P CB 0.016 31.723 31.700 0.012 0.000 0.984 293 P HA 0.052 nan 4.420 nan 0.000 0.270 293 P C -1.579 175.727 177.300 0.009 0.000 1.227 293 P CA -0.930 62.177 63.100 0.011 0.000 0.788 293 P CB -0.789 30.916 31.700 0.008 0.000 0.926 294 P HA -0.100 nan 4.420 nan 0.000 0.221 294 P C 1.217 178.526 177.300 0.015 0.000 1.150 294 P CA 1.472 64.576 63.100 0.007 0.000 0.800 294 P CB -0.484 31.216 31.700 0.001 0.000 0.787 295 T N -0.482 114.085 114.554 0.022 0.000 2.622 295 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 295 T C 1.348 176.073 174.700 0.041 0.000 1.047 295 T CA 1.762 63.884 62.100 0.036 0.000 1.159 295 T CB -0.963 67.936 68.868 0.051 0.000 0.863 295 T HN 0.253 nan 8.240 nan 0.000 0.422 296 G N 1.254 110.074 108.800 0.034 0.000 2.568 296 G HA2 0.502 4.462 3.960 -0.000 0.000 0.293 296 G HA3 0.502 4.462 3.960 -0.000 0.000 0.293 296 G C -2.747 172.166 174.900 0.022 0.000 1.347 296 G CA -1.363 43.755 45.100 0.030 0.000 1.039 296 G HN 0.090 nan 8.290 nan 0.000 0.523 297 P HA 0.222 nan 4.420 nan 0.000 0.263 297 P C -0.239 177.075 177.300 0.023 0.000 1.195 297 P CA 0.604 63.705 63.100 0.002 0.000 0.762 297 P CB 1.097 32.794 31.700 -0.005 0.000 0.799 298 T N 2.559 117.119 114.554 0.009 0.000 2.889 298 T HA 0.484 4.834 4.350 -0.000 0.000 0.315 298 T C -1.615 173.103 174.700 0.030 0.000 1.291 298 T CA -0.594 61.547 62.100 0.069 0.000 1.028 298 T CB 0.441 69.365 68.868 0.093 0.000 1.235 298 T HN 0.071 nan 8.240 nan 0.000 0.491 299 W N 2.044 123.366 121.300 0.037 0.000 2.303 299 W HA 0.679 5.339 4.660 -0.000 0.000 0.334 299 W C 0.184 176.704 176.519 0.002 0.000 1.197 299 W CA -0.371 56.990 57.345 0.028 0.000 1.262 299 W CB 0.994 30.467 29.460 0.021 0.000 1.153 299 W HN 0.800 nan 8.180 nan 0.000 0.596 300 A N 3.817 126.772 122.820 0.224 0.000 2.311 300 A HA 0.688 5.008 4.320 -0.000 0.000 0.306 300 A C -1.324 176.298 177.584 0.063 0.000 1.189 300 A CA -0.776 51.337 52.037 0.128 0.000 0.791 300 A CB 0.201 19.275 19.000 0.123 0.000 1.172 300 A HN 0.631 nan 8.150 nan 0.000 0.481 301 L N 3.722 124.900 121.223 -0.075 0.000 2.282 301 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 301 L C 1.040 177.890 176.870 -0.033 0.000 1.075 301 L CA -0.241 54.457 54.840 -0.237 0.000 0.839 301 L CB 0.828 42.414 42.059 -0.788 0.000 1.219 301 L HN 0.789 nan 8.230 nan 0.000 0.434 302 G N 1.266 110.113 108.800 0.079 0.000 2.606 302 G HA2 0.466 4.426 3.960 -0.000 0.000 0.262 302 G HA3 0.466 4.426 3.960 -0.000 0.000 0.262 302 G C 0.977 176.001 174.900 0.206 0.000 1.394 302 G CA 0.008 45.200 45.100 0.154 0.000 1.044 302 G HN 0.612 nan 8.290 nan 0.000 0.553 303 A N -1.179 121.807 122.820 0.277 0.000 2.042 303 A HA -0.089 4.231 4.320 -0.000 0.000 0.222 303 A C 2.388 180.137 177.584 0.275 0.000 1.167 303 A CA 2.721 54.962 52.037 0.340 0.000 0.649 303 A CB -1.172 18.060 19.000 0.386 0.000 0.809 303 A HN 0.584 nan 8.150 nan 0.000 0.457 304 T N -1.309 113.400 114.554 0.257 0.000 2.699 304 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 304 T C 1.591 176.400 174.700 0.181 0.000 1.036 304 T CA 1.670 63.883 62.100 0.189 0.000 1.147 304 T CB -0.340 68.608 68.868 0.133 0.000 0.862 304 T HN 0.535 nan 8.240 nan 0.000 0.446 305 F N 0.947 120.918 119.950 0.035 0.000 2.262 305 F HA 0.278 4.805 4.527 0.000 0.000 0.292 305 F C 1.923 177.749 175.800 0.042 0.000 1.081 305 F CA 0.425 58.437 58.000 0.020 0.000 1.355 305 F CB -0.135 38.774 39.000 -0.151 0.000 1.069 305 F HN 0.005 nan 8.300 nan 0.000 0.506 306 I N -0.011 120.648 120.570 0.148 0.000 2.614 306 I HA -0.230 3.940 4.170 -0.000 0.000 0.258 306 I C 2.341 178.409 176.117 -0.082 0.000 1.189 306 I CA 0.869 62.162 61.300 -0.012 0.000 1.462 306 I CB -0.461 37.420 38.000 -0.198 0.000 1.092 306 I HN 0.103 nan 8.210 nan 0.000 0.442 307 R N 0.638 121.127 120.500 -0.018 0.000 2.092 307 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 307 R C 2.319 178.549 176.300 -0.116 0.000 1.119 307 R CA 1.008 57.091 56.100 -0.029 0.000 0.970 307 R CB -0.062 30.263 30.300 0.043 0.000 0.864 307 R HN 0.234 nan 8.270 nan 0.000 0.440 308 K N -0.343 119.903 120.400 -0.257 0.000 2.137 308 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 308 K C -0.287 175.762 176.600 -0.918 0.000 1.052 308 K CA 0.793 56.726 56.287 -0.589 0.000 0.961 308 K CB 0.356 32.373 32.500 -0.805 0.000 0.741 308 K HN -0.052 nan 8.250 nan 0.000 0.452 309 F N 0.533 120.354 119.950 -0.216 0.000 2.434 309 F HA 0.172 4.699 4.527 0.000 0.000 0.355 309 F C -0.277 175.581 175.800 0.098 0.000 1.115 309 F CA -1.325 56.614 58.000 -0.103 0.000 1.010 309 F CB 0.458 39.224 39.000 -0.390 0.000 1.234 309 F HN -0.078 nan 8.300 nan 0.000 0.439 310 Y N 2.942 123.370 120.300 0.214 0.000 2.805 310 Y HA 0.128 4.678 4.550 -0.000 0.000 0.331 310 Y C 0.295 176.347 175.900 0.253 0.000 1.241 310 Y CA 0.504 58.751 58.100 0.246 0.000 1.546 310 Y CB 0.226 38.856 38.460 0.283 0.000 1.248 310 Y HN 0.549 nan 8.280 nan 0.000 0.559 311 T N 7.423 121.954 114.554 -0.038 0.000 2.823 311 T HA 0.267 4.617 4.350 -0.000 0.000 0.279 311 T C -0.977 173.418 174.700 -0.508 0.000 0.998 311 T CA -0.856 61.103 62.100 -0.235 0.000 0.994 311 T CB 1.096 69.762 68.868 -0.335 0.000 0.960 311 T HN 0.621 nan 8.240 nan 0.000 0.448 312 E N 2.373 122.118 120.200 -0.758 0.000 2.218 312 E HA 0.381 4.731 4.350 -0.000 0.000 0.263 312 E C -1.410 174.576 176.600 -1.023 0.000 0.879 312 E CA -0.636 55.300 56.400 -0.773 0.000 0.762 312 E CB 0.862 30.061 29.700 -0.834 0.000 1.166 312 E HN 0.456 nan 8.360 nan 0.000 0.415 313 F N 3.012 122.413 119.950 -0.915 0.000 2.334 313 F HA 0.181 4.708 4.527 -0.000 0.000 0.367 313 F C 0.422 175.767 175.800 -0.759 0.000 1.115 313 F CA -0.822 56.448 58.000 -1.216 0.000 1.116 313 F CB 0.898 38.511 39.000 -2.310 0.000 1.230 313 F HN 0.281 nan 8.300 nan 0.000 0.484 314 D N 3.614 123.924 120.400 -0.150 0.000 2.456 314 D HA 0.163 4.803 4.640 -0.000 0.000 0.219 314 D C 1.230 177.685 176.300 0.258 0.000 1.126 314 D CA -0.201 53.806 54.000 0.011 0.000 0.890 314 D CB 0.655 41.402 40.800 -0.088 0.000 1.025 314 D HN 0.293 nan 8.370 nan 0.000 0.511 315 R N 2.711 123.411 120.500 0.334 0.000 2.115 315 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 315 R C 1.710 178.157 176.300 0.245 0.000 1.111 315 R CA 0.579 56.915 56.100 0.393 0.000 0.976 315 R CB -0.219 30.369 30.300 0.480 0.000 0.870 315 R HN 0.357 nan 8.270 nan 0.000 0.445 316 R N 1.427 122.030 120.500 0.171 0.000 2.083 316 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 316 R C 1.010 177.343 176.300 0.054 0.000 1.137 316 R CA 1.843 58.000 56.100 0.094 0.000 0.951 316 R CB -0.386 29.944 30.300 0.051 0.000 0.851 316 R HN 0.162 nan 8.270 nan 0.000 0.434 317 N N 0.625 119.343 118.700 0.030 0.000 2.203 317 N HA 0.046 4.786 4.740 -0.000 0.000 0.207 317 N C -0.754 174.773 175.510 0.030 0.000 1.130 317 N CA 0.071 53.116 53.050 -0.008 0.000 0.861 317 N CB 0.172 38.603 38.487 -0.094 0.000 1.005 317 N HN 0.184 nan 8.380 nan 0.000 0.507 318 N N 2.010 120.775 118.700 0.108 0.000 2.642 318 N HA -0.212 4.528 4.740 -0.000 0.000 0.269 318 N C -0.409 175.185 175.510 0.139 0.000 1.073 318 N CA 0.836 53.973 53.050 0.144 0.000 0.748 318 N CB -0.783 37.721 38.487 0.029 0.000 0.894 318 N HN 0.589 nan 8.380 nan 0.000 0.548 319 R N -0.676 119.940 120.500 0.194 0.000 2.707 319 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 319 R C -1.243 175.136 176.300 0.130 0.000 1.011 319 R CA -0.797 55.382 56.100 0.132 0.000 0.893 319 R CB 1.315 31.625 30.300 0.016 0.000 1.233 319 R HN 0.076 nan 8.270 nan 0.000 0.464 320 I N 1.461 122.019 120.570 -0.019 0.000 2.378 320 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 320 I C 0.346 176.108 176.117 -0.592 0.000 0.992 320 I CA -0.739 60.322 61.300 -0.398 0.000 1.154 320 I CB 2.126 39.818 38.000 -0.514 0.000 1.315 320 I HN 0.862 nan 8.210 nan 0.000 0.448 321 G N 5.139 113.502 108.800 -0.729 0.000 2.471 321 G HA2 0.742 4.702 3.960 -0.000 0.000 0.332 321 G HA3 0.742 4.702 3.960 -0.000 0.000 0.332 321 G C -1.347 173.048 174.900 -0.841 0.000 1.176 321 G CA -0.241 44.313 45.100 -0.911 0.000 0.949 321 G HN 0.307 nan 8.290 nan 0.000 0.488 322 F N -0.215 119.705 119.950 -0.050 0.000 2.556 322 F HA 0.762 5.289 4.527 -0.000 0.000 0.314 322 F C 0.383 176.291 175.800 0.181 0.000 1.106 322 F CA -0.938 57.123 58.000 0.102 0.000 0.911 322 F CB 2.457 41.382 39.000 -0.125 0.000 1.190 322 F HN 0.729 nan 8.300 nan 0.000 0.448 323 A N 2.045 125.081 122.820 0.361 0.000 2.556 323 A HA 0.775 5.095 4.320 -0.000 0.000 0.294 323 A C -1.872 175.914 177.584 0.336 0.000 1.091 323 A CA -0.842 51.260 52.037 0.108 0.000 0.704 323 A CB 1.499 20.177 19.000 -0.536 0.000 1.300 323 A HN 0.721 nan 8.150 nan 0.000 0.406 324 L N 1.607 122.975 121.223 0.241 0.000 2.410 324 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 324 L C 0.826 177.746 176.870 0.084 0.000 1.144 324 L CA 0.666 55.557 54.840 0.084 0.000 0.863 324 L CB 0.613 42.686 42.059 0.024 0.000 1.140 324 L HN 0.932 nan 8.230 nan 0.000 0.463 325 A N 6.392 129.257 122.820 0.076 0.000 2.313 325 A HA 0.795 5.115 4.320 -0.000 0.000 0.261 325 A C -0.040 177.640 177.584 0.161 0.000 1.090 325 A CA -0.257 51.928 52.037 0.247 0.000 0.807 325 A CB 0.414 19.649 19.000 0.391 0.000 1.055 325 A HN 0.878 nan 8.150 nan 0.000 0.492 326 R N 0.000 120.629 120.500 0.214 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.175 56.100 0.126 0.000 0.921 326 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535