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 2cdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAIIVKPPN AGVQVKDVDE KKLDSYGKIK IRTIYNGICG ADREIVNGKL DATA SEQUENCE XXXXXXKGKD FLVLGHEAIG VVEESYHGFS QGDLVMPVNR RGCGICRNCL DATA SEQUENCE VGRPDFCETG EFGEAGIHKM DGFMREWWYD DPKYLVKIPK SIEDIGILAQ DATA SEQUENCE PLADIEKSIE EILEVQKRVP VWTcDDGTLN cRKVLVVGTG PIGVLFTLLF DATA SEQUENCE RTYGLEVWMA NRREPTEVEQ TVIEETKTNY YNSSNGYDKL KDSVGKFDVI DATA SEQUENCE IDATGADVNI LGNVIPLLGR NGVLGLFGFS TSGSVPLDYK TLQEIVHTNK DATA SEQUENCE TIIGLVNGQK PHFQQAVVHL ASWKTLYPKA AKMLITKTVS INDEKELLKV DATA SEQUENCE LREKEHGEIK IRILWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.151 0.000 1.302 2 K N 2.876 123.335 120.400 0.098 0.000 2.412 2 K HA 0.634 4.955 4.320 0.002 0.000 0.281 2 K C -1.051 175.685 176.600 0.228 0.000 1.027 2 K CA 0.516 56.900 56.287 0.163 0.000 0.989 2 K CB 0.701 33.352 32.500 0.251 0.000 0.935 2 K HN 0.658 nan 8.250 nan 0.000 0.475 3 A N 4.733 127.653 122.820 0.166 0.000 2.594 3 A HA 0.492 4.813 4.320 0.002 0.000 0.295 3 A C -1.074 176.586 177.584 0.127 0.000 1.071 3 A CA -0.886 51.262 52.037 0.184 0.000 0.685 3 A CB 0.901 19.943 19.000 0.069 0.000 1.285 3 A HN 0.707 nan 8.150 nan 0.000 0.405 4 I N 2.788 123.458 120.570 0.168 0.000 2.304 4 I HA 0.426 4.597 4.170 0.002 0.000 0.291 4 I C -0.220 175.935 176.117 0.063 0.000 1.018 4 I CA -0.255 61.098 61.300 0.089 0.000 1.260 4 I CB 0.714 38.782 38.000 0.113 0.000 1.390 4 I HN 0.630 nan 8.210 nan 0.000 0.475 5 I N 5.628 126.205 120.570 0.012 0.000 2.740 5 I HA 0.861 5.032 4.170 0.002 0.000 0.303 5 I C -0.555 175.588 176.117 0.042 0.000 1.044 5 I CA -0.845 60.476 61.300 0.035 0.000 1.064 5 I CB 2.161 40.096 38.000 -0.107 0.000 1.249 5 I HN 0.343 nan 8.210 nan 0.000 0.433 6 V N 1.892 121.861 119.914 0.092 0.000 3.141 6 V HA 0.652 4.773 4.120 0.002 0.000 0.312 6 V C -0.586 175.564 176.094 0.095 0.000 1.157 6 V CA -0.939 61.402 62.300 0.069 0.000 1.041 6 V CB 1.949 33.803 31.823 0.053 0.000 1.071 6 V HN 0.858 nan 8.190 nan 0.000 0.441 7 K N 2.010 122.448 120.400 0.063 0.000 2.920 7 K HA 0.412 4.734 4.320 0.002 0.000 0.175 7 K C -2.880 173.738 176.600 0.031 0.000 1.099 7 K CA -1.386 54.937 56.287 0.061 0.000 0.939 7 K CB 1.306 33.845 32.500 0.064 0.000 1.148 7 K HN 0.594 nan 8.250 nan 0.000 0.613 8 P HA 0.020 nan 4.420 nan 0.000 0.267 8 P C -1.906 175.394 177.300 0.000 0.000 1.200 8 P CA -0.667 62.438 63.100 0.008 0.000 0.772 8 P CB 0.392 32.093 31.700 0.002 0.000 0.855 9 P HA 0.103 nan 4.420 nan 0.000 0.257 9 P C -0.249 177.053 177.300 0.003 0.000 1.281 9 P CA 0.039 63.138 63.100 -0.001 0.000 0.826 9 P CB 0.170 31.866 31.700 -0.005 0.000 1.237 10 N N 0.869 119.573 118.700 0.007 0.000 2.453 10 N HA 0.312 5.053 4.740 0.002 0.000 0.253 10 N C 0.350 175.866 175.510 0.011 0.000 1.252 10 N CA -0.081 52.974 53.050 0.009 0.000 0.917 10 N CB 0.351 38.844 38.487 0.010 0.000 1.117 10 N HN 0.082 nan 8.380 nan 0.000 0.442 11 A N 0.460 123.286 122.820 0.010 0.000 2.287 11 A HA 0.798 5.119 4.320 0.002 0.000 0.273 11 A C 0.622 178.213 177.584 0.011 0.000 1.091 11 A CA 0.278 52.322 52.037 0.011 0.000 0.817 11 A CB -0.066 18.940 19.000 0.010 0.000 1.069 11 A HN 0.858 nan 8.150 nan 0.000 0.492 12 G N -2.103 106.704 108.800 0.012 0.000 2.525 12 G HA2 0.474 4.436 3.960 0.002 0.000 0.685 12 G HA3 0.474 4.436 3.960 0.002 0.000 0.685 12 G C -1.137 173.769 174.900 0.010 0.000 1.285 12 G CA -0.090 45.015 45.100 0.008 0.000 0.849 12 G HN 2.104 nan 8.290 nan 0.000 0.653 13 V N 1.406 121.322 119.914 0.003 0.000 2.969 13 V HA 0.854 4.975 4.120 0.002 0.000 0.304 13 V C -0.819 175.267 176.094 -0.014 0.000 1.192 13 V CA -0.487 61.814 62.300 0.002 0.000 0.962 13 V CB 2.110 33.939 31.823 0.011 0.000 1.045 13 V HN 1.142 nan 8.190 nan 0.000 0.428 14 Q N 3.384 123.169 119.800 -0.025 0.000 2.389 14 Q HA 0.703 5.044 4.340 0.002 0.000 0.277 14 Q C -1.670 174.302 176.000 -0.047 0.000 1.082 14 Q CA -0.813 54.963 55.803 -0.044 0.000 0.810 14 Q CB 3.023 31.720 28.738 -0.069 0.000 1.374 14 Q HN 0.595 nan 8.270 nan 0.000 0.422 15 V N 2.690 122.574 119.914 -0.050 0.000 2.328 15 V HA 0.490 4.611 4.120 0.002 0.000 0.278 15 V C -0.433 175.627 176.094 -0.056 0.000 1.021 15 V CA -0.418 61.852 62.300 -0.049 0.000 0.838 15 V CB 0.477 32.259 31.823 -0.068 0.000 0.999 15 V HN 0.711 nan 8.190 nan 0.000 0.447 16 K N 1.653 122.015 120.400 -0.063 0.000 2.533 16 K HA 0.630 4.951 4.320 0.002 0.000 0.272 16 K C -1.341 175.223 176.600 -0.062 0.000 0.985 16 K CA -0.999 55.244 56.287 -0.073 0.000 0.876 16 K CB 2.271 34.703 32.500 -0.113 0.000 1.452 16 K HN 0.376 nan 8.250 nan 0.000 0.439 17 D N 1.396 121.769 120.400 -0.045 0.000 2.383 17 D HA 0.255 4.896 4.640 0.002 0.000 0.252 17 D C -0.451 175.810 176.300 -0.066 0.000 1.166 17 D CA -0.213 53.770 54.000 -0.028 0.000 0.879 17 D CB 1.024 41.821 40.800 -0.005 0.000 1.164 17 D HN 0.525 nan 8.370 nan 0.000 0.462 18 V N 1.005 120.885 119.914 -0.057 0.000 3.074 18 V HA 0.483 4.604 4.120 0.002 0.000 0.314 18 V C -0.205 175.903 176.094 0.023 0.000 1.117 18 V CA -1.171 61.096 62.300 -0.054 0.000 1.014 18 V CB 1.798 33.557 31.823 -0.107 0.000 1.057 18 V HN 0.449 nan 8.190 nan 0.000 0.438 19 D N 1.844 122.288 120.400 0.074 0.000 2.358 19 D HA 0.134 4.775 4.640 0.002 0.000 0.258 19 D C 1.323 177.658 176.300 0.057 0.000 1.223 19 D CA 0.239 54.280 54.000 0.068 0.000 0.886 19 D CB 1.285 42.131 40.800 0.077 0.000 1.120 19 D HN 0.756 nan 8.370 nan 0.000 0.482 20 E N 3.470 123.685 120.200 0.024 0.000 2.160 20 E HA -0.216 4.135 4.350 0.002 0.000 0.195 20 E C 1.244 177.847 176.600 0.005 0.000 0.991 20 E CA 0.847 57.233 56.400 -0.023 0.000 0.810 20 E CB 0.003 29.714 29.700 0.018 0.000 0.742 20 E HN 0.558 nan 8.360 nan 0.000 0.466 21 K N 0.993 121.413 120.400 0.034 0.000 2.280 21 K HA -0.085 4.236 4.320 0.002 0.000 0.202 21 K C 1.952 178.550 176.600 -0.003 0.000 1.047 21 K CA 0.839 57.141 56.287 0.024 0.000 0.942 21 K CB -0.009 32.508 32.500 0.029 0.000 0.739 21 K HN 0.092 nan 8.250 nan 0.000 0.457 22 K N 0.567 120.967 120.400 -0.000 0.000 2.314 22 K HA 0.090 4.411 4.320 0.002 0.000 0.198 22 K C 0.637 177.181 176.600 -0.094 0.000 1.045 22 K CA 0.277 56.541 56.287 -0.039 0.000 0.988 22 K CB 0.127 32.631 32.500 0.007 0.000 0.783 22 K HN 0.089 nan 8.250 nan 0.000 0.484 23 L N 2.498 123.681 121.223 -0.067 0.000 2.371 23 L HA 0.124 4.465 4.340 0.002 0.000 0.272 23 L C -0.094 176.694 176.870 -0.136 0.000 1.124 23 L CA -0.657 54.122 54.840 -0.102 0.000 0.816 23 L CB 0.376 42.380 42.059 -0.092 0.000 1.129 23 L HN -0.010 nan 8.230 nan 0.000 0.448 24 D N 1.471 121.763 120.400 -0.180 0.000 2.455 24 D HA 0.091 4.732 4.640 0.002 0.000 0.241 24 D C 0.058 176.045 176.300 -0.521 0.000 1.138 24 D CA 0.337 54.168 54.000 -0.282 0.000 0.877 24 D CB 1.286 41.970 40.800 -0.193 0.000 1.187 24 D HN 0.437 nan 8.370 nan 0.000 0.451 25 S N 1.630 117.045 115.700 -0.475 0.000 2.503 25 S HA 0.405 4.876 4.470 0.002 0.000 0.301 25 S C -0.472 173.871 174.600 -0.429 0.000 1.087 25 S CA -0.619 57.354 58.200 -0.379 0.000 1.042 25 S CB 0.513 63.659 63.200 -0.090 0.000 1.043 25 S HN 0.339 nan 8.310 nan 0.000 0.489 26 Y N 2.669 123.111 120.300 0.237 0.000 2.453 26 Y HA 0.527 5.078 4.550 0.002 0.000 0.247 26 Y C 1.288 177.298 175.900 0.183 0.000 1.124 26 Y CA 0.008 58.226 58.100 0.198 0.000 1.243 26 Y CB 0.659 39.259 38.460 0.233 0.000 1.213 26 Y HN 0.900 nan 8.280 nan 0.000 0.523 27 G N -0.237 108.703 108.800 0.233 0.000 2.364 27 G HA2 0.193 4.154 3.960 0.002 0.000 0.286 27 G HA3 0.193 4.154 3.960 0.002 0.000 0.286 27 G C -0.178 174.750 174.900 0.047 0.000 1.241 27 G CA -0.712 44.467 45.100 0.131 0.000 0.887 27 G HN -0.104 nan 8.290 nan 0.000 0.484 28 K N -0.735 119.640 120.400 -0.042 0.000 2.354 28 K HA 0.364 4.685 4.320 0.002 0.000 0.194 28 K C 0.446 176.933 176.600 -0.190 0.000 1.038 28 K CA 0.124 56.347 56.287 -0.107 0.000 1.052 28 K CB 0.619 33.082 32.500 -0.061 0.000 0.861 28 K HN 0.308 nan 8.250 nan 0.000 0.535 29 I N 2.486 122.858 120.570 -0.330 0.000 2.352 29 I HA 0.068 4.239 4.170 0.002 0.000 0.290 29 I C 0.065 175.999 176.117 -0.304 0.000 1.036 29 I CA -0.473 60.549 61.300 -0.462 0.000 1.336 29 I CB 0.847 38.470 38.000 -0.627 0.000 1.407 29 I HN -0.073 nan 8.210 nan 0.000 0.497 30 K N 7.713 127.901 120.400 -0.353 0.000 2.312 30 K HA 0.477 4.798 4.320 0.002 0.000 0.287 30 K C -0.951 175.291 176.600 -0.596 0.000 1.062 30 K CA -0.230 55.657 56.287 -0.666 0.000 0.934 30 K CB 0.563 32.619 32.500 -0.740 0.000 1.027 30 K HN 0.534 nan 8.250 nan 0.000 0.478 31 I N 4.583 124.718 120.570 -0.725 0.000 2.418 31 I HA 0.297 4.468 4.170 0.002 0.000 0.287 31 I C -0.230 175.545 176.117 -0.570 0.000 1.008 31 I CA -0.833 60.005 61.300 -0.769 0.000 1.104 31 I CB 1.870 39.069 38.000 -1.335 0.000 1.264 31 I HN 0.499 nan 8.210 nan 0.000 0.438 32 R N 4.467 124.762 120.500 -0.341 0.000 2.207 32 R HA 0.391 4.732 4.340 0.002 0.000 0.334 32 R C -0.548 175.674 176.300 -0.130 0.000 1.013 32 R CA -0.323 55.686 56.100 -0.151 0.000 0.858 32 R CB 0.920 31.145 30.300 -0.125 0.000 1.094 32 R HN 0.600 nan 8.270 nan 0.000 0.457 33 T N 5.430 119.925 114.554 -0.099 0.000 2.928 33 T HA 0.051 4.402 4.350 0.002 0.000 0.305 33 T C 1.067 175.673 174.700 -0.156 0.000 1.035 33 T CA 0.030 62.044 62.100 -0.142 0.000 1.145 33 T CB 0.852 69.410 68.868 -0.517 0.000 0.963 33 T HN 0.708 nan 8.240 nan 0.000 0.545 34 I N 1.414 121.923 120.570 -0.102 0.000 3.673 34 I HA 0.285 4.456 4.170 0.002 0.000 0.281 34 I C -0.844 175.117 176.117 -0.261 0.000 1.182 34 I CA -0.055 61.106 61.300 -0.231 0.000 1.391 34 I CB 0.694 38.430 38.000 -0.439 0.000 1.383 34 I HN 0.514 nan 8.210 nan 0.000 0.456 35 Y N 0.895 121.343 120.300 0.247 0.000 2.462 35 Y HA 0.486 5.037 4.550 0.002 0.000 0.346 35 Y C -0.657 175.399 175.900 0.260 0.000 0.976 35 Y CA -0.978 57.286 58.100 0.274 0.000 1.044 35 Y CB 1.151 39.715 38.460 0.174 0.000 1.230 35 Y HN -0.023 nan 8.280 nan 0.000 0.455 36 N N -0.220 118.761 118.700 0.467 0.000 2.362 36 N HA 0.725 5.466 4.740 0.002 0.000 0.299 36 N C -0.554 175.083 175.510 0.211 0.000 1.170 36 N CA -0.896 52.340 53.050 0.310 0.000 0.825 36 N CB 1.852 40.545 38.487 0.343 0.000 1.299 36 N HN 0.832 nan 8.380 nan 0.000 0.502 37 G N 0.096 108.965 108.800 0.114 0.000 2.441 37 G HA2 0.706 4.667 3.960 0.002 0.000 0.334 37 G HA3 0.706 4.667 3.960 0.002 0.000 0.334 37 G C -0.849 174.061 174.900 0.017 0.000 1.161 37 G CA -0.459 44.677 45.100 0.060 0.000 0.935 37 G HN 0.422 nan 8.290 nan 0.000 0.488 38 I N 0.266 120.853 120.570 0.028 0.000 2.474 38 I HA 0.450 4.621 4.170 0.002 0.000 0.294 38 I C 0.375 176.520 176.117 0.047 0.000 1.005 38 I CA -0.706 60.611 61.300 0.028 0.000 1.113 38 I CB 1.863 39.890 38.000 0.045 0.000 1.289 38 I HN 0.756 nan 8.210 nan 0.000 0.436 39 C N 1.872 121.217 119.300 0.076 0.000 3.259 39 C HA 0.716 5.177 4.460 0.002 0.000 0.328 39 C C 1.689 176.760 174.990 0.136 0.000 1.425 39 C CA -0.024 59.068 59.018 0.124 0.000 1.465 39 C CB 0.890 28.740 27.740 0.183 0.000 1.890 39 C HN 0.929 nan 8.230 nan 0.000 0.450 40 G N 0.443 109.326 108.800 0.139 0.000 2.442 40 G HA2 0.031 3.992 3.960 0.002 0.000 0.219 40 G HA3 0.031 3.992 3.960 0.002 0.000 0.219 40 G C 1.620 176.593 174.900 0.123 0.000 1.141 40 G CA 1.564 46.738 45.100 0.123 0.000 0.763 40 G HN 1.559 nan 8.290 nan 0.000 0.554 41 A N 1.107 124.018 122.820 0.152 0.000 1.908 41 A HA -0.085 4.236 4.320 0.002 0.000 0.218 41 A C 2.103 179.762 177.584 0.125 0.000 1.181 41 A CA 2.074 54.182 52.037 0.118 0.000 0.627 41 A CB -0.380 18.678 19.000 0.098 0.000 0.818 41 A HN 0.323 nan 8.150 nan 0.000 0.445 42 D N -0.496 120.008 120.400 0.174 0.000 2.097 42 D HA -0.136 4.505 4.640 0.002 0.000 0.195 42 D C 2.139 178.489 176.300 0.084 0.000 0.989 42 D CA 1.334 55.412 54.000 0.130 0.000 0.827 42 D CB -0.318 40.551 40.800 0.114 0.000 0.966 42 D HN 0.226 nan 8.370 nan 0.000 0.456 43 R N 1.111 121.659 120.500 0.080 0.000 2.096 43 R HA -0.101 4.240 4.340 0.002 0.000 0.240 43 R C 2.223 178.553 176.300 0.051 0.000 1.139 43 R CA 1.053 57.190 56.100 0.060 0.000 0.952 43 R CB -0.375 29.962 30.300 0.062 0.000 0.854 43 R HN 0.353 nan 8.270 nan 0.000 0.436 44 E N -0.283 119.949 120.200 0.053 0.000 2.077 44 E HA -0.176 4.175 4.350 0.002 0.000 0.193 44 E C 1.981 178.597 176.600 0.027 0.000 0.989 44 E CA 1.375 57.796 56.400 0.036 0.000 0.800 44 E CB -0.142 29.575 29.700 0.028 0.000 0.746 44 E HN 0.332 nan 8.360 nan 0.000 0.452 45 I N 0.536 121.126 120.570 0.033 0.000 2.252 45 I HA -0.225 3.946 4.170 0.002 0.000 0.245 45 I C 2.362 178.496 176.117 0.028 0.000 1.102 45 I CA 0.617 61.933 61.300 0.027 0.000 1.385 45 I CB -0.171 37.850 38.000 0.035 0.000 1.064 45 I HN -0.038 nan 8.210 nan 0.000 0.414 46 V N 1.152 121.087 119.914 0.035 0.000 2.469 46 V HA -0.284 3.837 4.120 0.002 0.000 0.251 46 V C 1.406 177.514 176.094 0.023 0.000 1.064 46 V CA 2.119 64.437 62.300 0.030 0.000 1.066 46 V CB -0.940 30.902 31.823 0.032 0.000 0.667 46 V HN 0.485 nan 8.190 nan 0.000 0.461 47 N N -0.241 118.473 118.700 0.024 0.000 2.322 47 N HA 0.285 5.026 4.740 0.002 0.000 0.194 47 N C 1.091 176.610 175.510 0.015 0.000 1.126 47 N CA 0.653 53.714 53.050 0.019 0.000 0.845 47 N CB 0.619 39.120 38.487 0.022 0.000 0.976 47 N HN 0.492 nan 8.380 nan 0.000 0.475 48 G N 1.106 109.915 108.800 0.014 0.000 2.273 48 G HA2 -0.290 3.671 3.960 0.002 0.000 0.280 48 G HA3 -0.290 3.671 3.960 0.002 0.000 0.280 48 G C 0.787 175.689 174.900 0.005 0.000 1.047 48 G CA 0.289 45.394 45.100 0.009 0.000 0.869 48 G HN 0.205 nan 8.290 nan 0.000 0.502 49 K N -1.170 119.233 120.400 0.005 0.000 2.402 49 K HA 0.383 4.704 4.320 0.002 0.000 0.203 49 K C 1.372 177.965 176.600 -0.012 0.000 1.077 49 K CA -0.047 56.240 56.287 0.001 0.000 1.051 49 K CB 0.701 33.206 32.500 0.009 0.000 0.907 49 K HN 0.506 nan 8.250 nan 0.000 0.554 58 G N 1.839 110.586 108.800 -0.087 0.000 2.238 58 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 58 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 58 G C -0.332 174.498 174.900 -0.116 0.000 0.996 58 G CA -0.291 44.756 45.100 -0.088 0.000 0.632 58 G HN 0.261 nan 8.290 nan 0.000 0.503 59 K N 0.690 120.998 120.400 -0.153 0.000 2.259 59 K HA 0.542 4.863 4.320 0.002 0.000 0.252 59 K C -0.221 176.278 176.600 -0.169 0.000 0.936 59 K CA -0.648 55.496 56.287 -0.237 0.000 0.810 59 K CB 1.817 34.090 32.500 -0.380 0.000 1.143 59 K HN -0.013 nan 8.250 nan 0.000 0.427 60 D N 0.591 120.916 120.400 -0.124 0.000 2.347 60 D HA 0.048 4.689 4.640 0.002 0.000 0.215 60 D C 0.125 176.523 176.300 0.163 0.000 0.976 60 D CA 0.957 54.994 54.000 0.062 0.000 0.884 60 D CB -0.127 40.792 40.800 0.199 0.000 0.915 60 D HN 0.460 nan 8.370 nan 0.000 0.526 61 F N -1.927 118.004 119.950 -0.032 0.000 2.779 61 F HA 0.562 5.088 4.527 -0.002 0.000 0.316 61 F C -1.954 173.822 175.800 -0.041 0.000 1.164 61 F CA -1.724 56.257 58.000 -0.031 0.000 0.924 61 F CB 0.989 39.974 39.000 -0.025 0.000 1.348 61 F HN -0.299 nan 8.300 nan 0.000 0.467 62 L N 2.116 123.446 121.223 0.177 0.000 2.385 62 L HA 0.756 5.097 4.340 0.002 0.000 0.273 62 L C -1.212 175.764 176.870 0.178 0.000 0.990 62 L CA -0.862 54.008 54.840 0.050 0.000 0.821 62 L CB 2.087 44.144 42.059 -0.004 0.000 1.279 62 L HN 0.653 nan 8.230 nan 0.000 0.412 63 V N 5.484 125.468 119.914 0.117 0.000 2.521 63 V HA 0.096 4.217 4.120 0.002 0.000 0.286 63 V C 0.542 176.642 176.094 0.011 0.000 1.034 63 V CA -0.229 62.125 62.300 0.090 0.000 1.045 63 V CB 0.809 32.649 31.823 0.028 0.000 0.974 63 V HN 0.657 nan 8.190 nan 0.000 0.480 64 L N 4.814 126.063 121.223 0.044 0.000 2.464 64 L HA 0.729 5.071 4.340 0.002 0.000 0.264 64 L C 0.611 177.489 176.870 0.014 0.000 1.199 64 L CA 1.458 56.321 54.840 0.039 0.000 0.818 64 L CB 0.770 42.868 42.059 0.065 0.000 1.102 64 L HN 1.033 nan 8.230 nan 0.000 0.473 65 G N 2.608 111.431 108.800 0.038 0.000 3.069 65 G HA2 -0.038 3.923 3.960 0.002 0.000 0.686 65 G HA3 -0.038 3.923 3.960 0.002 0.000 0.686 65 G C -0.269 174.648 174.900 0.028 0.000 1.161 65 G CA -0.031 45.082 45.100 0.021 0.000 0.804 65 G HN 1.305 nan 8.290 nan 0.000 0.608 66 H N -0.021 119.121 119.070 0.120 0.000 3.233 66 H HA 0.306 4.863 4.556 0.001 0.000 0.263 66 H C 0.037 175.550 175.328 0.308 0.000 1.168 66 H CA 0.411 56.592 56.048 0.222 0.000 1.159 66 H CB 1.048 30.890 29.762 0.132 0.000 1.593 66 H HN 0.586 nan 8.280 nan 0.000 0.580 67 E N 1.600 121.746 120.200 -0.090 0.000 2.129 67 E HA 0.702 5.053 4.350 0.002 0.000 0.268 67 E C -0.988 175.664 176.600 0.088 0.000 0.900 67 E CA -0.837 55.577 56.400 0.022 0.000 0.755 67 E CB 2.224 31.886 29.700 -0.064 0.000 1.117 67 E HN 0.438 nan 8.360 nan 0.000 0.410 68 A N 3.671 126.546 122.820 0.091 0.000 2.547 68 A HA 0.657 4.978 4.320 0.002 0.000 0.297 68 A C -1.246 176.432 177.584 0.157 0.000 1.056 68 A CA -0.597 51.496 52.037 0.094 0.000 0.688 68 A CB 1.076 20.016 19.000 -0.099 0.000 1.282 68 A HN 0.581 nan 8.150 nan 0.000 0.400 69 I N 1.477 122.193 120.570 0.242 0.000 2.498 69 I HA 0.637 4.808 4.170 0.002 0.000 0.290 69 I C 0.593 176.839 176.117 0.214 0.000 1.032 69 I CA -0.420 61.031 61.300 0.252 0.000 1.073 69 I CB 2.443 40.643 38.000 0.333 0.000 1.251 69 I HN 0.825 nan 8.210 nan 0.000 0.426 70 G N 4.003 112.892 108.800 0.150 0.000 2.630 70 G HA2 0.620 4.581 3.960 0.002 0.000 0.296 70 G HA3 0.620 4.581 3.960 0.002 0.000 0.296 70 G C -1.702 173.162 174.900 -0.060 0.000 1.285 70 G CA -0.597 44.503 45.100 0.000 0.000 0.958 70 G HN 0.371 nan 8.290 nan 0.000 0.479 71 V N 0.694 120.538 119.914 -0.116 0.000 2.435 71 V HA 0.559 4.680 4.120 0.002 0.000 0.290 71 V C -0.071 175.927 176.094 -0.160 0.000 1.030 71 V CA -0.629 61.614 62.300 -0.095 0.000 0.881 71 V CB 1.414 33.198 31.823 -0.064 0.000 0.983 71 V HN 0.565 nan 8.190 nan 0.000 0.445 72 V N 6.184 126.029 119.914 -0.114 0.000 2.529 72 V HA 0.129 4.250 4.120 0.002 0.000 0.292 72 V C 1.234 177.258 176.094 -0.117 0.000 1.028 72 V CA 0.313 62.532 62.300 -0.135 0.000 1.074 72 V CB 0.899 32.707 31.823 -0.025 0.000 0.958 72 V HN 1.095 nan 8.190 nan 0.000 0.481 73 E N 2.832 122.929 120.200 -0.172 0.000 2.230 73 E HA 0.023 4.374 4.350 0.002 0.000 0.192 73 E C 0.525 177.068 176.600 -0.095 0.000 0.987 73 E CA 0.843 57.145 56.400 -0.163 0.000 0.841 73 E CB 0.378 29.922 29.700 -0.260 0.000 0.783 73 E HN 0.760 nan 8.360 nan 0.000 0.481 74 E N -0.835 119.334 120.200 -0.052 0.000 2.383 74 E HA 0.280 4.631 4.350 0.002 0.000 0.275 74 E C -1.120 175.524 176.600 0.073 0.000 0.918 74 E CA -0.545 55.861 56.400 0.009 0.000 0.764 74 E CB 1.934 31.652 29.700 0.030 0.000 1.252 74 E HN -0.219 nan 8.360 nan 0.000 0.449 75 S N 1.896 117.640 115.700 0.073 0.000 2.498 75 S HA 0.146 4.617 4.470 0.002 0.000 0.314 75 S C -0.352 174.335 174.600 0.146 0.000 1.141 75 S CA -0.020 58.237 58.200 0.096 0.000 1.087 75 S CB -0.498 62.725 63.200 0.039 0.000 1.178 75 S HN 0.340 nan 8.310 nan 0.000 0.533 76 Y N 1.996 122.345 120.300 0.082 0.000 2.771 76 Y HA 0.327 4.878 4.550 0.002 0.000 0.389 76 Y C 0.775 176.772 175.900 0.162 0.000 1.289 76 Y CA -0.838 57.331 58.100 0.116 0.000 1.485 76 Y CB 0.433 38.961 38.460 0.114 0.000 1.596 76 Y HN 0.548 nan 8.280 nan 0.000 0.721 77 H N 0.460 119.647 119.070 0.194 0.000 3.089 77 H HA 0.271 4.828 4.556 0.002 0.000 0.262 77 H C 0.724 176.215 175.328 0.271 0.000 1.160 77 H CA 0.869 57.000 56.048 0.138 0.000 1.482 77 H CB -0.237 29.571 29.762 0.078 0.000 1.511 77 H HN 0.805 nan 8.280 nan 0.000 0.483 78 G N 3.855 112.656 108.800 0.003 0.000 2.184 78 G HA2 -0.295 3.666 3.960 0.002 0.000 0.264 78 G HA3 -0.295 3.666 3.960 0.002 0.000 0.264 78 G C -0.133 174.547 174.900 -0.368 0.000 0.975 78 G CA 0.289 45.292 45.100 -0.162 0.000 0.642 78 G HN 0.515 nan 8.290 nan 0.000 0.536 79 F N 1.710 121.704 119.950 0.073 0.000 2.449 79 F HA 0.651 5.180 4.527 0.003 0.000 0.342 79 F C 0.521 176.344 175.800 0.038 0.000 1.127 79 F CA -0.743 57.290 58.000 0.055 0.000 0.975 79 F CB 2.251 41.292 39.000 0.068 0.000 1.146 79 F HN -0.001 nan 8.300 nan 0.000 0.444 80 S N 2.137 117.913 115.700 0.127 0.000 2.541 80 S HA 0.205 4.676 4.470 0.002 0.000 0.283 80 S C -0.360 174.284 174.600 0.074 0.000 1.196 80 S CA -0.802 57.442 58.200 0.073 0.000 1.062 80 S CB 1.314 64.525 63.200 0.019 0.000 1.009 80 S HN 0.660 nan 8.310 nan 0.000 0.502 81 Q N 0.815 120.643 119.800 0.047 0.000 2.308 81 Q HA 0.212 4.553 4.340 0.002 0.000 0.313 81 Q C 1.184 177.192 176.000 0.012 0.000 1.075 81 Q CA 1.311 57.125 55.803 0.018 0.000 0.995 81 Q CB -0.242 28.498 28.738 0.003 0.000 1.107 81 Q HN 1.083 nan 8.270 nan 0.000 0.380 82 G N 3.410 112.211 108.800 0.002 0.000 2.213 82 G HA2 -0.214 3.747 3.960 0.002 0.000 0.236 82 G HA3 -0.214 3.747 3.960 0.002 0.000 0.236 82 G C -0.431 174.482 174.900 0.023 0.000 0.991 82 G CA 0.015 45.117 45.100 0.005 0.000 0.629 82 G HN 0.708 nan 8.290 nan 0.000 0.517 83 D N 0.757 121.183 120.400 0.044 0.000 2.443 83 D HA 0.437 5.078 4.640 0.002 0.000 0.239 83 D C 1.051 177.394 176.300 0.071 0.000 1.136 83 D CA 0.219 54.262 54.000 0.072 0.000 0.879 83 D CB 0.710 41.585 40.800 0.125 0.000 1.195 83 D HN 0.347 nan 8.370 nan 0.000 0.443 84 L N 1.850 123.123 121.223 0.082 0.000 2.312 84 L HA 0.487 4.828 4.340 0.002 0.000 0.281 84 L C 0.104 177.044 176.870 0.117 0.000 1.070 84 L CA -0.828 54.066 54.840 0.090 0.000 0.805 84 L CB 1.175 43.298 42.059 0.108 0.000 1.174 84 L HN 0.157 nan 8.230 nan 0.000 0.434 85 V N 1.450 121.426 119.914 0.103 0.000 3.007 85 V HA 0.656 4.777 4.120 0.002 0.000 0.311 85 V C -0.691 175.480 176.094 0.128 0.000 1.120 85 V CA -0.854 61.520 62.300 0.122 0.000 0.980 85 V CB 2.141 34.005 31.823 0.070 0.000 1.033 85 V HN 0.860 nan 8.190 nan 0.000 0.429 86 M N 4.808 124.491 119.600 0.139 0.000 2.253 86 M HA 0.671 5.152 4.480 0.002 0.000 0.314 86 M C -2.967 173.365 176.300 0.053 0.000 1.019 86 M CA -1.937 53.447 55.300 0.140 0.000 0.932 86 M CB 2.879 35.612 32.600 0.222 0.000 1.606 86 M HN 0.628 nan 8.290 nan 0.000 0.430 87 P HA 0.173 nan 4.420 nan 0.000 0.284 87 P C -0.849 176.322 177.300 -0.214 0.000 1.253 87 P CA -0.325 62.667 63.100 -0.179 0.000 0.800 87 P CB 1.134 32.469 31.700 -0.609 0.000 0.961 88 V N 4.508 124.247 119.914 -0.291 0.000 2.572 88 V HA -0.016 4.105 4.120 0.002 0.000 0.291 88 V C 2.018 178.079 176.094 -0.056 0.000 1.039 88 V CA 0.077 62.120 62.300 -0.429 0.000 1.055 88 V CB 0.047 31.623 31.823 -0.412 0.000 0.969 88 V HN 0.681 nan 8.190 nan 0.000 0.482 89 N N 5.088 123.874 118.700 0.143 0.000 2.336 89 N HA -0.063 4.678 4.740 0.002 0.000 0.177 89 N C 0.974 176.520 175.510 0.059 0.000 1.018 89 N CA 0.220 53.402 53.050 0.220 0.000 0.878 89 N CB 0.300 39.001 38.487 0.356 0.000 0.997 89 N HN 0.606 nan 8.380 nan 0.000 0.433 90 R N 1.040 121.564 120.500 0.039 0.000 2.254 90 R HA 0.223 4.564 4.340 0.002 0.000 0.318 90 R C -0.645 175.612 176.300 -0.071 0.000 1.031 90 R CA -0.464 55.627 56.100 -0.015 0.000 0.905 90 R CB 0.740 30.993 30.300 -0.078 0.000 1.050 90 R HN 0.034 nan 8.270 nan 0.000 0.456 91 R N 2.460 122.912 120.500 -0.080 0.000 2.670 91 R HA 0.339 4.680 4.340 0.002 0.000 0.289 91 R C 0.001 176.319 176.300 0.029 0.000 0.965 91 R CA -0.798 55.210 56.100 -0.152 0.000 0.899 91 R CB 1.949 32.027 30.300 -0.370 0.000 1.173 91 R HN 0.833 nan 8.270 nan 0.000 0.456 92 G N -0.068 108.776 108.800 0.072 0.000 2.684 92 G HA2 0.095 4.056 3.960 0.002 0.000 0.255 92 G HA3 0.095 4.056 3.960 0.002 0.000 0.255 92 G C 0.997 175.982 174.900 0.141 0.000 1.219 92 G CA -0.332 44.849 45.100 0.136 0.000 0.901 92 G HN 0.842 nan 8.290 nan 0.000 0.548 93 C N -1.884 117.508 119.300 0.153 0.000 2.594 93 C HA 0.493 4.954 4.460 0.002 0.000 0.265 93 C C 2.175 177.217 174.990 0.087 0.000 1.351 93 C CA 0.313 59.402 59.018 0.118 0.000 1.744 93 C CB -0.851 26.964 27.740 0.124 0.000 1.890 93 C HN 1.929 nan 8.230 nan 0.000 0.551 94 G N 1.333 110.188 108.800 0.093 0.000 2.189 94 G HA2 -0.299 3.662 3.960 0.002 0.000 0.267 94 G HA3 -0.299 3.662 3.960 0.002 0.000 0.267 94 G C 0.504 175.443 174.900 0.064 0.000 0.975 94 G CA 0.990 46.137 45.100 0.079 0.000 0.644 94 G HN 0.638 nan 8.290 nan 0.000 0.537 95 I N 0.003 120.612 120.570 0.066 0.000 3.366 95 I HA 0.164 4.335 4.170 0.002 0.000 0.267 95 I C 2.055 178.205 176.117 0.056 0.000 1.149 95 I CA 0.500 61.832 61.300 0.054 0.000 1.436 95 I CB -0.122 37.907 38.000 0.049 0.000 1.379 95 I HN 0.494 nan 8.210 nan 0.000 0.460 96 C N 0.805 120.146 119.300 0.068 0.000 2.443 96 C HA 0.373 4.834 4.460 0.002 0.000 0.369 96 C C 1.932 176.960 174.990 0.065 0.000 1.241 96 C CA -0.655 58.403 59.018 0.067 0.000 2.413 96 C CB 1.423 29.212 27.740 0.082 0.000 2.451 96 C HN 0.381 nan 8.230 nan 0.000 0.595 97 R N 0.920 121.453 120.500 0.054 0.000 2.120 97 R HA -0.087 4.254 4.340 0.002 0.000 0.234 97 R C 2.048 178.379 176.300 0.052 0.000 1.123 97 R CA 1.705 57.832 56.100 0.045 0.000 0.975 97 R CB -0.227 30.091 30.300 0.031 0.000 0.866 97 R HN 0.749 nan 8.270 nan 0.000 0.446 98 N N 0.237 118.979 118.700 0.070 0.000 2.142 98 N HA -0.133 4.608 4.740 0.002 0.000 0.186 98 N C 1.755 177.325 175.510 0.100 0.000 1.023 98 N CA 1.210 54.314 53.050 0.089 0.000 0.852 98 N CB -0.203 38.367 38.487 0.137 0.000 0.998 98 N HN 0.245 nan 8.380 nan 0.000 0.424 99 C N 0.975 120.337 119.300 0.103 0.000 2.435 99 C HA 0.063 4.524 4.460 0.002 0.000 0.279 99 C C 2.755 177.801 174.990 0.093 0.000 1.321 99 C CA 0.102 59.184 59.018 0.106 0.000 1.752 99 C CB -1.118 26.691 27.740 0.115 0.000 1.959 99 C HN 0.399 nan 8.230 nan 0.000 0.500 100 L N 1.109 122.377 121.223 0.075 0.000 2.291 100 L HA -0.040 4.301 4.340 0.002 0.000 0.214 100 L C 2.119 179.017 176.870 0.048 0.000 1.120 100 L CA 1.027 55.902 54.840 0.060 0.000 0.799 100 L CB -0.395 41.693 42.059 0.048 0.000 0.925 100 L HN 0.403 nan 8.230 nan 0.000 0.446 101 V N -3.360 116.583 119.914 0.049 0.000 3.514 101 V HA 0.459 4.580 4.120 0.002 0.000 0.301 101 V C 1.161 177.282 176.094 0.045 0.000 1.346 101 V CA 0.344 62.666 62.300 0.037 0.000 1.156 101 V CB -0.462 31.376 31.823 0.026 0.000 1.029 101 V HN 0.451 nan 8.190 nan 0.000 0.428 102 G N 1.116 109.955 108.800 0.065 0.000 2.132 102 G HA2 -0.200 3.761 3.960 0.002 0.000 0.228 102 G HA3 -0.200 3.761 3.960 0.002 0.000 0.228 102 G C 0.174 175.136 174.900 0.103 0.000 1.000 102 G CA 0.145 45.291 45.100 0.077 0.000 0.693 102 G HN 0.501 nan 8.290 nan 0.000 0.515 103 R N -0.150 120.420 120.500 0.117 0.000 2.738 103 R HA 0.266 4.607 4.340 0.002 0.000 0.280 103 R C -1.855 174.537 176.300 0.154 0.000 1.456 103 R CA -1.264 54.933 56.100 0.160 0.000 1.612 103 R CB 1.134 31.548 30.300 0.189 0.000 1.286 103 R HN 0.284 nan 8.270 nan 0.000 0.660 104 P HA -0.112 nan 4.420 nan 0.000 0.234 104 P C 0.446 177.646 177.300 -0.166 0.000 1.167 104 P CA 0.721 63.819 63.100 -0.002 0.000 0.763 104 P CB 0.304 31.997 31.700 -0.011 0.000 0.835 105 D N -0.312 120.033 120.400 -0.092 0.000 2.265 105 D HA -0.185 4.456 4.640 0.002 0.000 0.208 105 D C 0.826 176.885 176.300 -0.402 0.000 0.977 105 D CA 0.910 54.759 54.000 -0.251 0.000 0.871 105 D CB -1.039 39.669 40.800 -0.154 0.000 0.925 105 D HN 0.247 nan 8.370 nan 0.000 0.485 106 F N 0.576 120.497 119.950 -0.049 0.000 2.735 106 F HA 0.203 4.731 4.527 0.002 0.000 0.304 106 F C 0.766 176.571 175.800 0.009 0.000 1.119 106 F CA -1.118 56.876 58.000 -0.011 0.000 1.280 106 F CB 0.223 39.233 39.000 0.017 0.000 0.994 106 F HN -0.063 nan 8.300 nan 0.000 0.520 107 C N 1.649 121.007 119.300 0.096 0.000 2.465 107 C HA -0.065 4.397 4.460 0.002 0.000 0.402 107 C C 1.772 176.862 174.990 0.168 0.000 1.448 107 C CA 0.446 59.553 59.018 0.149 0.000 1.589 107 C CB -0.123 27.755 27.740 0.231 0.000 2.535 107 C HN 0.712 nan 8.230 nan 0.000 0.600 108 E N 1.512 121.800 120.200 0.147 0.000 2.447 108 E HA -0.036 4.315 4.350 0.002 0.000 0.195 108 E C 1.835 178.496 176.600 0.102 0.000 1.028 108 E CA 1.135 57.606 56.400 0.118 0.000 0.876 108 E CB 0.224 29.981 29.700 0.094 0.000 0.885 108 E HN 0.980 nan 8.360 nan 0.000 0.500 109 T N -3.688 110.935 114.554 0.114 0.000 3.015 109 T HA 0.227 4.578 4.350 0.002 0.000 0.250 109 T C 1.715 176.449 174.700 0.057 0.000 1.057 109 T CA 0.468 62.613 62.100 0.076 0.000 1.066 109 T CB 0.592 69.499 68.868 0.065 0.000 0.959 109 T HN 0.180 nan 8.240 nan 0.000 0.488 110 G N 1.745 110.616 108.800 0.119 0.000 2.168 110 G HA2 -0.279 3.682 3.960 0.002 0.000 0.263 110 G HA3 -0.279 3.682 3.960 0.002 0.000 0.263 110 G C 0.390 175.116 174.900 -0.289 0.000 0.977 110 G CA 0.438 45.535 45.100 -0.004 0.000 0.659 110 G HN 0.616 nan 8.290 nan 0.000 0.533 111 E N -0.066 120.079 120.200 -0.091 0.000 2.359 111 E HA 0.298 4.649 4.350 0.002 0.000 0.187 111 E C 0.940 177.499 176.600 -0.067 0.000 1.081 111 E CA -0.435 55.901 56.400 -0.105 0.000 0.929 111 E CB -0.140 29.550 29.700 -0.016 0.000 1.086 111 E HN 0.727 nan 8.360 nan 0.000 0.462 112 F N -0.588 119.382 119.950 0.033 0.000 2.390 112 F HA 0.565 5.094 4.527 0.002 0.000 0.307 112 F C 0.872 176.709 175.800 0.062 0.000 1.227 112 F CA -0.995 57.020 58.000 0.024 0.000 1.179 112 F CB 0.284 39.286 39.000 0.003 0.000 1.280 112 F HN -0.232 nan 8.300 nan 0.000 0.548 113 G N -0.352 108.614 108.800 0.277 0.000 2.453 113 G HA2 0.546 4.507 3.960 0.002 0.000 0.323 113 G HA3 0.546 4.507 3.960 0.002 0.000 0.323 113 G C -1.706 173.332 174.900 0.229 0.000 1.198 113 G CA -0.872 44.333 45.100 0.175 0.000 0.959 113 G HN 0.697 nan 8.290 nan 0.000 0.482 114 E N 0.608 120.904 120.200 0.159 0.000 2.235 114 E HA 0.432 4.783 4.350 0.002 0.000 0.252 114 E C -0.026 176.555 176.600 -0.031 0.000 0.886 114 E CA -0.693 55.756 56.400 0.081 0.000 0.767 114 E CB 1.976 31.744 29.700 0.114 0.000 1.205 114 E HN 0.714 nan 8.360 nan 0.000 0.421 115 A N 2.039 124.792 122.820 -0.112 0.000 2.583 115 A HA 0.243 4.564 4.320 0.002 0.000 0.249 115 A C 1.373 178.851 177.584 -0.176 0.000 1.035 115 A CA 1.277 53.146 52.037 -0.281 0.000 0.777 115 A CB -0.540 18.189 19.000 -0.451 0.000 0.942 115 A HN 0.958 nan 8.150 nan 0.000 0.516 116 G N 1.527 110.206 108.800 -0.201 0.000 2.155 116 G HA2 -0.277 3.684 3.960 0.002 0.000 0.257 116 G HA3 -0.277 3.684 3.960 0.002 0.000 0.257 116 G C 0.508 175.405 174.900 -0.006 0.000 0.983 116 G CA 0.853 45.899 45.100 -0.091 0.000 0.676 116 G HN 0.917 nan 8.290 nan 0.000 0.528 117 I N -2.521 118.038 120.570 -0.018 0.000 3.990 117 I HA 0.269 4.440 4.170 0.002 0.000 0.275 117 I C 0.490 176.634 176.117 0.044 0.000 1.157 117 I CA -0.001 61.304 61.300 0.008 0.000 1.338 117 I CB 0.760 38.749 38.000 -0.018 0.000 1.588 117 I HN 0.146 nan 8.210 nan 0.000 0.441 118 H N 1.476 120.496 119.070 -0.084 0.000 3.018 118 H HA 0.357 4.914 4.556 0.002 0.000 0.334 118 H C -0.183 175.083 175.328 -0.103 0.000 0.983 118 H CA -0.793 55.196 56.048 -0.098 0.000 1.363 118 H CB 0.987 30.681 29.762 -0.114 0.000 1.668 118 H HN 0.065 nan 8.280 nan 0.000 0.513 119 K N 2.773 122.923 120.400 -0.417 0.000 3.606 119 K HA -0.164 4.158 4.320 0.002 0.000 0.289 119 K C -0.748 175.754 176.600 -0.163 0.000 1.221 119 K CA 1.720 57.807 56.287 -0.334 0.000 1.028 119 K CB -0.828 31.457 32.500 -0.359 0.000 1.299 119 K HN 0.620 nan 8.250 nan 0.000 0.454 120 M N 0.970 120.492 119.600 -0.131 0.000 2.271 120 M HA 0.296 4.777 4.480 0.002 0.000 0.285 120 M C -1.034 175.198 176.300 -0.114 0.000 1.059 120 M CA -0.922 54.326 55.300 -0.086 0.000 0.940 120 M CB 1.966 34.466 32.600 -0.165 0.000 1.636 120 M HN -0.180 nan 8.290 nan 0.000 0.460 121 D N 2.699 123.068 120.400 -0.053 0.000 2.488 121 D HA 0.201 4.842 4.640 0.002 0.000 0.238 121 D C 0.590 176.692 176.300 -0.329 0.000 1.138 121 D CA 0.871 54.795 54.000 -0.127 0.000 0.873 121 D CB 1.242 41.986 40.800 -0.093 0.000 1.183 121 D HN 0.802 nan 8.370 nan 0.000 0.458 122 G N 0.577 109.148 108.800 -0.383 0.000 2.489 122 G HA2 0.218 4.179 3.960 0.002 0.000 0.271 122 G HA3 0.218 4.179 3.960 0.002 0.000 0.271 122 G C 0.062 174.464 174.900 -0.831 0.000 1.427 122 G CA -0.333 44.355 45.100 -0.687 0.000 1.057 122 G HN 0.441 nan 8.290 nan 0.000 0.532 123 F N -1.225 118.571 119.950 -0.257 0.000 2.688 123 F HA 0.388 4.917 4.527 0.003 0.000 0.310 123 F C 1.430 177.087 175.800 -0.238 0.000 1.098 123 F CA -0.246 57.478 58.000 -0.461 0.000 1.228 123 F CB 0.267 38.815 39.000 -0.753 0.000 1.042 123 F HN 0.002 nan 8.300 nan 0.000 0.557 124 M N 2.938 122.571 119.600 0.055 0.000 3.596 124 M HA 0.218 4.699 4.480 0.002 0.000 0.219 124 M C -0.083 176.342 176.300 0.208 0.000 1.471 124 M CA 0.458 55.907 55.300 0.249 0.000 1.644 124 M CB -0.538 32.236 32.600 0.290 0.000 1.083 124 M HN 0.126 nan 8.290 nan 0.000 0.579 125 R N -1.715 118.674 120.500 -0.185 0.000 2.710 125 R HA 0.427 4.768 4.340 0.002 0.000 0.270 125 R C -0.217 175.630 176.300 -0.754 0.000 1.021 125 R CA -0.977 54.956 56.100 -0.278 0.000 0.889 125 R CB 1.130 31.350 30.300 -0.132 0.000 1.243 125 R HN 0.145 nan 8.270 nan 0.000 0.464 126 E N 0.789 120.686 120.200 -0.505 0.000 2.097 126 E HA -0.105 4.247 4.350 0.002 0.000 0.196 126 E C -0.203 176.315 176.600 -0.136 0.000 1.000 126 E CA 2.262 58.458 56.400 -0.339 0.000 0.804 126 E CB 0.085 29.801 29.700 0.026 0.000 0.740 126 E HN 0.545 nan 8.360 nan 0.000 0.454 127 W N -1.149 120.079 121.300 -0.121 0.000 3.005 127 W HA 0.410 5.072 4.660 0.003 0.000 0.343 127 W C -1.851 174.724 176.519 0.095 0.000 1.243 127 W CA -1.158 56.133 57.345 -0.090 0.000 1.186 127 W CB -0.216 29.096 29.460 -0.247 0.000 1.453 127 W HN -0.008 nan 8.180 nan 0.000 0.575 128 W N 0.476 121.869 121.300 0.155 0.000 3.075 128 W HA 0.728 5.389 4.660 0.001 0.000 0.334 128 W C -2.457 174.121 176.519 0.097 0.000 1.243 128 W CA -1.819 55.581 57.345 0.091 0.000 1.170 128 W CB 0.718 30.256 29.460 0.131 0.000 1.452 128 W HN 0.292 nan 8.180 nan 0.000 0.572 129 Y N 2.320 122.762 120.300 0.236 0.000 2.342 129 Y HA 0.451 5.002 4.550 0.001 0.000 0.334 129 Y C 0.145 176.135 175.900 0.150 0.000 1.067 129 Y CA 0.094 58.216 58.100 0.036 0.000 1.128 129 Y CB 1.362 39.862 38.460 0.067 0.000 1.200 129 Y HN 0.350 nan 8.280 nan 0.000 0.464 130 D N 0.645 121.134 120.400 0.150 0.000 2.552 130 D HA 0.114 4.755 4.640 0.002 0.000 0.239 130 D C -1.668 174.701 176.300 0.116 0.000 1.139 130 D CA -0.558 53.621 54.000 0.299 0.000 0.914 130 D CB 2.249 43.278 40.800 0.382 0.000 1.461 130 D HN 0.494 nan 8.370 nan 0.000 0.462 131 D N 0.867 121.400 120.400 0.222 0.000 2.225 131 D HA 0.177 4.818 4.640 0.002 0.000 0.248 131 D C -1.512 174.777 176.300 -0.018 0.000 1.096 131 D CA -1.818 52.243 54.000 0.102 0.000 0.863 131 D CB 2.039 42.965 40.800 0.208 0.000 1.156 131 D HN 0.016 nan 8.370 nan 0.000 0.450 132 P HA -0.220 nan 4.420 nan 0.000 0.217 132 P C 1.186 178.472 177.300 -0.022 0.000 1.148 132 P CA 1.143 64.166 63.100 -0.128 0.000 0.834 132 P CB 0.287 32.055 31.700 0.113 0.000 0.783 133 K N -0.598 119.717 120.400 -0.142 0.000 2.209 133 K HA -0.163 4.158 4.320 0.002 0.000 0.204 133 K C 1.098 177.481 176.600 -0.362 0.000 1.048 133 K CA 1.189 57.298 56.287 -0.298 0.000 0.940 133 K CB -0.260 31.918 32.500 -0.538 0.000 0.729 133 K HN 0.135 nan 8.250 nan 0.000 0.451 134 Y N 0.399 120.700 120.300 0.002 0.000 2.485 134 Y HA 0.271 4.822 4.550 0.002 0.000 0.260 134 Y C -0.017 175.842 175.900 -0.069 0.000 1.173 134 Y CA -0.221 57.854 58.100 -0.041 0.000 1.252 134 Y CB 0.380 38.831 38.460 -0.014 0.000 1.123 134 Y HN -0.128 nan 8.280 nan 0.000 0.524 135 L N 0.580 121.842 121.223 0.066 0.000 2.296 135 L HA 0.501 4.842 4.340 0.002 0.000 0.286 135 L C -0.528 176.422 176.870 0.135 0.000 1.023 135 L CA -0.883 53.990 54.840 0.054 0.000 0.812 135 L CB 1.651 43.648 42.059 -0.103 0.000 1.223 135 L HN -0.280 nan 8.230 nan 0.000 0.421 136 V N 3.428 123.400 119.914 0.096 0.000 2.427 136 V HA 0.247 4.368 4.120 0.002 0.000 0.286 136 V C 0.190 176.389 176.094 0.175 0.000 1.034 136 V CA -0.863 61.511 62.300 0.123 0.000 0.893 136 V CB 1.692 33.587 31.823 0.119 0.000 0.982 136 V HN 0.638 nan 8.190 nan 0.000 0.452 137 K N 4.911 125.404 120.400 0.155 0.000 2.322 137 K HA 0.392 4.713 4.320 0.002 0.000 0.283 137 K C -0.688 175.971 176.600 0.098 0.000 1.042 137 K CA -0.156 56.208 56.287 0.128 0.000 0.958 137 K CB 0.566 33.090 32.500 0.039 0.000 0.984 137 K HN 0.407 nan 8.250 nan 0.000 0.473 138 I N 6.050 126.682 120.570 0.103 0.000 2.359 138 I HA 0.224 4.395 4.170 0.002 0.000 0.284 138 I C -2.219 173.936 176.117 0.063 0.000 1.018 138 I CA -2.996 58.355 61.300 0.085 0.000 1.173 138 I CB 0.840 38.906 38.000 0.109 0.000 1.326 138 I HN 0.297 nan 8.210 nan 0.000 0.462 139 P HA 0.089 nan 4.420 nan 0.000 0.264 139 P C 0.741 178.063 177.300 0.036 0.000 1.183 139 P CA -0.024 63.091 63.100 0.025 0.000 0.763 139 P CB 0.746 32.449 31.700 0.005 0.000 0.807 140 K N 1.322 121.745 120.400 0.038 0.000 2.211 140 K HA -0.142 4.179 4.320 0.002 0.000 0.204 140 K C 1.823 178.446 176.600 0.039 0.000 1.047 140 K CA 1.830 58.145 56.287 0.048 0.000 0.935 140 K CB -0.331 32.195 32.500 0.043 0.000 0.728 140 K HN 0.552 nan 8.250 nan 0.000 0.452 141 S N 1.172 116.886 115.700 0.024 0.000 2.474 141 S HA -0.101 4.370 4.470 0.002 0.000 0.235 141 S C 1.555 176.164 174.600 0.015 0.000 0.997 141 S CA 0.855 59.065 58.200 0.017 0.000 0.949 141 S CB -0.598 62.606 63.200 0.007 0.000 0.766 141 S HN 0.499 nan 8.310 nan 0.000 0.517 142 I N -2.071 118.508 120.570 0.015 0.000 3.707 142 I HA 0.472 4.643 4.170 0.002 0.000 0.330 142 I C 1.332 177.456 176.117 0.012 0.000 1.572 142 I CA -0.450 60.855 61.300 0.008 0.000 1.104 142 I CB 0.125 38.120 38.000 -0.009 0.000 1.240 142 I HN 0.069 nan 8.210 nan 0.000 0.475 143 E N 2.703 122.922 120.200 0.031 0.000 2.118 143 E HA -0.296 4.055 4.350 0.002 0.000 0.195 143 E C 1.537 178.102 176.600 -0.058 0.000 0.992 143 E CA 2.395 58.824 56.400 0.048 0.000 0.804 143 E CB 0.120 29.890 29.700 0.116 0.000 0.741 143 E HN 0.795 nan 8.360 nan 0.000 0.458 144 D N 0.752 121.118 120.400 -0.055 0.000 2.117 144 D HA -0.206 4.435 4.640 0.002 0.000 0.197 144 D C 2.021 178.243 176.300 -0.129 0.000 0.987 144 D CA 1.676 55.608 54.000 -0.113 0.000 0.829 144 D CB -0.614 40.160 40.800 -0.042 0.000 0.961 144 D HN 0.604 nan 8.370 nan 0.000 0.460 145 I N -3.771 116.763 120.570 -0.061 0.000 4.018 145 I HA 0.496 4.667 4.170 0.002 0.000 0.337 145 I C 1.895 177.996 176.117 -0.027 0.000 1.327 145 I CA -0.034 61.247 61.300 -0.031 0.000 1.100 145 I CB 0.233 38.249 38.000 0.027 0.000 1.025 145 I HN -0.042 nan 8.210 nan 0.000 0.396 146 G N 2.004 110.783 108.800 -0.035 0.000 2.462 146 G HA2 -0.259 3.702 3.960 0.002 0.000 0.220 146 G HA3 -0.259 3.702 3.960 0.002 0.000 0.220 146 G C 1.430 176.340 174.900 0.016 0.000 1.121 146 G CA 0.855 45.953 45.100 -0.002 0.000 0.758 146 G HN 0.439 nan 8.290 nan 0.000 0.559 147 I N 0.507 121.075 120.570 -0.004 0.000 2.454 147 I HA -0.052 4.119 4.170 0.002 0.000 0.254 147 I C 1.946 178.078 176.117 0.024 0.000 1.156 147 I CA 0.592 61.911 61.300 0.032 0.000 1.433 147 I CB 0.051 38.060 38.000 0.016 0.000 1.082 147 I HN -0.001 nan 8.210 nan 0.000 0.432 148 L N 0.350 121.577 121.223 0.007 0.000 2.551 148 L HA 0.007 4.348 4.340 0.002 0.000 0.228 148 L C 2.531 179.376 176.870 -0.041 0.000 1.153 148 L CA 1.354 56.196 54.840 0.004 0.000 0.851 148 L CB -2.155 39.926 42.059 0.038 0.000 0.959 148 L HN 0.340 nan 8.230 nan 0.000 0.451 149 A N -0.744 122.046 122.820 -0.049 0.000 1.972 149 A HA -0.221 4.100 4.320 0.002 0.000 0.219 149 A C 2.288 179.680 177.584 -0.319 0.000 1.169 149 A CA 1.253 53.218 52.037 -0.120 0.000 0.635 149 A CB -0.288 18.703 19.000 -0.015 0.000 0.810 149 A HN 0.396 nan 8.150 nan 0.000 0.446 150 Q N -0.023 119.644 119.800 -0.222 0.000 1.990 150 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 150 Q C -0.667 175.175 176.000 -0.263 0.000 0.980 150 Q CA 2.045 57.636 55.803 -0.353 0.000 0.832 150 Q CB -1.089 27.687 28.738 0.063 0.000 0.897 150 Q HN 0.471 nan 8.270 nan 0.000 0.427 151 P HA -0.143 nan 4.420 nan 0.000 0.217 151 P C 1.683 178.929 177.300 -0.091 0.000 1.150 151 P CA 0.869 63.959 63.100 -0.016 0.000 0.832 151 P CB -0.257 31.466 31.700 0.039 0.000 0.787 152 L N 0.054 121.197 121.223 -0.134 0.000 2.131 152 L HA -0.024 4.317 4.340 0.002 0.000 0.210 152 L C 2.394 179.145 176.870 -0.198 0.000 1.092 152 L CA 1.689 56.437 54.840 -0.153 0.000 0.759 152 L CB -1.598 40.397 42.059 -0.106 0.000 0.903 152 L HN -0.106 nan 8.230 nan 0.000 0.435 153 A N -0.610 122.032 122.820 -0.297 0.000 1.908 153 A HA -0.248 4.073 4.320 0.002 0.000 0.218 153 A C 1.978 179.480 177.584 -0.136 0.000 1.181 153 A CA 1.983 53.856 52.037 -0.273 0.000 0.627 153 A CB -0.835 17.720 19.000 -0.743 0.000 0.818 153 A HN 0.547 nan 8.150 nan 0.000 0.445 154 D N -0.050 120.291 120.400 -0.098 0.000 2.149 154 D HA -0.129 4.512 4.640 0.002 0.000 0.198 154 D C 1.837 178.141 176.300 0.007 0.000 0.990 154 D CA 1.307 55.326 54.000 0.033 0.000 0.839 154 D CB -0.303 40.624 40.800 0.211 0.000 0.948 154 D HN 0.578 nan 8.370 nan 0.000 0.460 155 I N 1.073 121.512 120.570 -0.217 0.000 2.333 155 I HA -0.148 4.023 4.170 0.002 0.000 0.246 155 I C 2.327 178.215 176.117 -0.381 0.000 1.106 155 I CA 0.621 61.556 61.300 -0.608 0.000 1.411 155 I CB -0.091 37.328 38.000 -0.969 0.000 1.082 155 I HN -0.138 nan 8.210 nan 0.000 0.420 156 E N 1.297 121.371 120.200 -0.209 0.000 2.070 156 E HA -0.280 4.071 4.350 0.002 0.000 0.197 156 E C 2.085 178.642 176.600 -0.071 0.000 1.004 156 E CA 1.143 57.517 56.400 -0.043 0.000 0.805 156 E CB -0.358 29.400 29.700 0.097 0.000 0.744 156 E HN 0.343 nan 8.360 nan 0.000 0.451 157 K N 1.159 121.373 120.400 -0.311 0.000 2.057 157 K HA -0.089 4.232 4.320 0.002 0.000 0.207 157 K C 2.211 178.738 176.600 -0.123 0.000 1.049 157 K CA 1.244 57.189 56.287 -0.569 0.000 0.931 157 K CB -0.162 31.868 32.500 -0.782 0.000 0.714 157 K HN -0.056 nan 8.250 nan 0.000 0.440 158 S N 1.375 117.060 115.700 -0.025 0.000 2.356 158 S HA -0.086 4.386 4.470 0.002 0.000 0.223 158 S C 2.099 176.794 174.600 0.159 0.000 1.032 158 S CA 1.460 59.747 58.200 0.146 0.000 1.005 158 S CB -0.216 63.184 63.200 0.334 0.000 0.867 158 S HN 0.309 nan 8.310 nan 0.000 0.449 159 I N 1.316 121.936 120.570 0.082 0.000 2.252 159 I HA -0.169 4.002 4.170 0.002 0.000 0.245 159 I C 2.692 178.889 176.117 0.135 0.000 1.102 159 I CA 1.195 62.552 61.300 0.095 0.000 1.385 159 I CB -0.450 37.496 38.000 -0.090 0.000 1.064 159 I HN 0.399 nan 8.210 nan 0.000 0.414 160 E N 1.402 121.673 120.200 0.118 0.000 2.070 160 E HA -0.331 4.020 4.350 0.002 0.000 0.197 160 E C 2.097 178.769 176.600 0.120 0.000 1.004 160 E CA 1.916 58.390 56.400 0.124 0.000 0.805 160 E CB -0.053 29.748 29.700 0.169 0.000 0.744 160 E HN 0.490 nan 8.360 nan 0.000 0.451 161 E N 0.091 120.369 120.200 0.130 0.000 2.072 161 E HA -0.167 4.184 4.350 0.002 0.000 0.191 161 E C 2.216 178.878 176.600 0.103 0.000 0.985 161 E CA 1.045 57.527 56.400 0.137 0.000 0.801 161 E CB -0.087 29.721 29.700 0.180 0.000 0.750 161 E HN 0.368 nan 8.360 nan 0.000 0.452 162 I N 0.957 121.602 120.570 0.125 0.000 2.163 162 I HA -0.320 3.852 4.170 0.002 0.000 0.243 162 I C 2.368 178.502 176.117 0.028 0.000 1.085 162 I CA 1.035 62.394 61.300 0.098 0.000 1.347 162 I CB -0.212 37.920 38.000 0.219 0.000 1.044 162 I HN 0.223 nan 8.210 nan 0.000 0.408 163 L N 0.097 121.378 121.223 0.095 0.000 2.093 163 L HA -0.199 4.142 4.340 0.002 0.000 0.208 163 L C 2.501 179.382 176.870 0.019 0.000 1.085 163 L CA 1.399 56.289 54.840 0.083 0.000 0.755 163 L CB -0.653 41.479 42.059 0.123 0.000 0.904 163 L HN 0.279 nan 8.230 nan 0.000 0.435 164 E N -0.168 120.048 120.200 0.027 0.000 2.051 164 E HA -0.205 4.146 4.350 0.002 0.000 0.192 164 E C 2.290 178.873 176.600 -0.029 0.000 0.991 164 E CA 1.410 57.816 56.400 0.009 0.000 0.799 164 E CB -0.161 29.555 29.700 0.027 0.000 0.748 164 E HN 0.230 nan 8.360 nan 0.000 0.449 165 V N 1.601 121.491 119.914 -0.040 0.000 2.332 165 V HA -0.252 3.869 4.120 0.002 0.000 0.248 165 V C 2.149 178.149 176.094 -0.157 0.000 1.055 165 V CA 1.594 63.848 62.300 -0.077 0.000 1.038 165 V CB -0.397 31.388 31.823 -0.064 0.000 0.651 165 V HN 0.273 nan 8.190 nan 0.000 0.450 166 Q N -0.307 119.337 119.800 -0.259 0.000 2.488 166 Q HA -0.086 4.256 4.340 0.002 0.000 0.211 166 Q C 2.053 177.916 176.000 -0.228 0.000 0.967 166 Q CA 0.587 56.116 55.803 -0.458 0.000 0.926 166 Q CB -0.296 27.813 28.738 -1.048 0.000 0.992 166 Q HN 0.632 nan 8.270 nan 0.000 0.506 167 K N 0.816 121.157 120.400 -0.098 0.000 2.360 167 K HA -0.151 4.170 4.320 0.002 0.000 0.201 167 K C 1.920 178.500 176.600 -0.034 0.000 1.046 167 K CA 0.821 57.092 56.287 -0.027 0.000 0.940 167 K CB -0.083 32.412 32.500 -0.008 0.000 0.748 167 K HN 0.268 nan 8.250 nan 0.000 0.465 168 R N 0.614 121.072 120.500 -0.070 0.000 2.152 168 R HA -0.046 4.295 4.340 0.002 0.000 0.232 168 R C 0.410 176.686 176.300 -0.040 0.000 1.117 168 R CA 0.742 56.809 56.100 -0.055 0.000 0.981 168 R CB -0.512 29.745 30.300 -0.072 0.000 0.870 168 R HN -0.126 nan 8.270 nan 0.000 0.451 169 V N 3.576 123.457 119.914 -0.055 0.000 2.432 169 V HA 0.106 4.227 4.120 0.002 0.000 0.271 169 V C -1.373 174.756 176.094 0.058 0.000 1.046 169 V CA -1.426 60.876 62.300 0.003 0.000 0.945 169 V CB 1.410 33.237 31.823 0.006 0.000 0.992 169 V HN 0.089 nan 8.190 nan 0.000 0.471 170 P HA -0.119 nan 4.420 nan 0.000 0.216 170 P C 0.160 177.510 177.300 0.083 0.000 1.157 170 P CA 1.217 64.351 63.100 0.057 0.000 0.880 170 P CB 0.150 31.877 31.700 0.046 0.000 0.791 171 V N -1.512 118.468 119.914 0.110 0.000 2.398 171 V HA 0.184 4.305 4.120 0.002 0.000 0.282 171 V C -0.500 175.723 176.094 0.214 0.000 1.014 171 V CA -0.543 61.834 62.300 0.128 0.000 0.838 171 V CB 1.349 33.219 31.823 0.078 0.000 1.018 171 V HN 0.094 nan 8.190 nan 0.000 0.432 172 W N 3.882 125.192 121.300 0.017 0.000 3.220 172 W HA 0.193 4.854 4.660 0.002 0.000 0.328 172 W C 1.424 177.957 176.519 0.023 0.000 1.205 172 W CA 0.287 57.644 57.345 0.020 0.000 1.773 172 W CB 0.408 29.884 29.460 0.026 0.000 1.086 172 W HN 0.631 nan 8.180 nan 0.000 0.622 173 T N -1.188 113.414 114.554 0.079 0.000 2.770 173 T HA 0.372 4.723 4.350 0.002 0.000 0.281 173 T C 0.497 175.149 174.700 -0.079 0.000 0.981 173 T CA -0.601 61.480 62.100 -0.031 0.000 0.955 173 T CB 0.968 69.850 68.868 0.024 0.000 1.060 173 T HN -0.122 nan 8.240 nan 0.000 0.531 174 c N 1.166 119.717 118.600 -0.081 0.000 2.380 174 c HA 0.421 4.992 4.570 0.002 0.000 0.393 174 c C 2.219 176.286 174.090 -0.038 0.000 1.284 174 c CA -0.081 56.201 56.329 -0.078 0.000 2.033 174 c CB 1.019 43.475 42.510 -0.091 0.000 2.165 174 c HN 1.083 nan 8.230 nan 0.000 0.540 175 D N 0.989 121.368 120.400 -0.034 0.000 2.265 175 D HA -0.176 4.465 4.640 0.002 0.000 0.208 175 D C 0.707 177.001 176.300 -0.011 0.000 0.977 175 D CA 1.706 55.695 54.000 -0.018 0.000 0.871 175 D CB -0.502 40.287 40.800 -0.018 0.000 0.925 175 D HN 0.787 nan 8.370 nan 0.000 0.485 176 D N -1.635 118.757 120.400 -0.012 0.000 2.368 176 D HA 0.211 4.852 4.640 0.002 0.000 0.218 176 D C 1.644 177.945 176.300 0.001 0.000 1.112 176 D CA 0.353 54.350 54.000 -0.004 0.000 0.834 176 D CB -0.096 40.703 40.800 -0.002 0.000 0.953 176 D HN 0.302 nan 8.370 nan 0.000 0.505 177 G N 0.133 108.933 108.800 -0.001 0.000 2.184 177 G HA2 -0.306 3.655 3.960 0.002 0.000 0.264 177 G HA3 -0.306 3.655 3.960 0.002 0.000 0.264 177 G C 0.603 175.509 174.900 0.010 0.000 0.975 177 G CA 0.925 46.030 45.100 0.008 0.000 0.642 177 G HN 0.825 nan 8.290 nan 0.000 0.536 178 T N -2.160 112.393 114.554 -0.001 0.000 2.888 178 T HA 0.723 5.074 4.350 0.002 0.000 0.283 178 T C 1.146 175.826 174.700 -0.033 0.000 1.013 178 T CA -0.305 61.797 62.100 0.003 0.000 0.938 178 T CB 1.370 70.247 68.868 0.014 0.000 1.298 178 T HN 0.378 nan 8.240 nan 0.000 0.580 179 L N 1.150 122.356 121.223 -0.028 0.000 2.818 179 L HA 0.308 4.649 4.340 0.002 0.000 0.243 179 L C 1.430 178.250 176.870 -0.085 0.000 1.185 179 L CA -0.343 54.431 54.840 -0.110 0.000 0.988 179 L CB -0.373 41.643 42.059 -0.072 0.000 1.292 179 L HN 0.534 nan 8.230 nan 0.000 0.519 180 N N 0.677 119.355 118.700 -0.036 0.000 2.289 180 N HA -0.181 4.560 4.740 0.002 0.000 0.184 180 N C 1.917 177.405 175.510 -0.038 0.000 1.016 180 N CA 1.573 54.617 53.050 -0.011 0.000 0.872 180 N CB -0.311 38.178 38.487 0.005 0.000 0.973 180 N HN 0.562 nan 8.380 nan 0.000 0.433 181 c N 0.138 118.688 118.600 -0.084 0.000 2.539 181 c HA 0.286 4.857 4.570 0.002 0.000 0.268 181 c C 0.760 174.766 174.090 -0.141 0.000 1.395 181 c CA -0.771 55.500 56.329 -0.096 0.000 1.757 181 c CB -0.545 41.899 42.510 -0.110 0.000 1.851 181 c HN 0.002 nan 8.230 nan 0.000 0.545 182 R N 2.507 122.885 120.500 -0.204 0.000 2.438 182 R HA 0.418 4.759 4.340 0.002 0.000 0.287 182 R C -0.391 175.851 176.300 -0.098 0.000 1.077 182 R CA 0.383 56.325 56.100 -0.263 0.000 1.034 182 R CB 0.474 30.467 30.300 -0.512 0.000 0.993 182 R HN 0.604 nan 8.270 nan 0.000 0.459 183 K N 1.543 121.909 120.400 -0.057 0.000 2.221 183 K HA 0.462 4.784 4.320 0.002 0.000 0.258 183 K C -0.671 176.045 176.600 0.193 0.000 0.944 183 K CA -0.779 55.566 56.287 0.097 0.000 0.823 183 K CB 2.237 34.655 32.500 -0.137 0.000 1.113 183 K HN 0.172 nan 8.250 nan 0.000 0.431 184 V N 3.595 123.646 119.914 0.227 0.000 2.495 184 V HA 0.297 4.419 4.120 0.002 0.000 0.298 184 V C -0.862 175.285 176.094 0.088 0.000 1.031 184 V CA -1.023 61.281 62.300 0.006 0.000 0.871 184 V CB 1.562 33.089 31.823 -0.493 0.000 0.988 184 V HN 0.547 nan 8.190 nan 0.000 0.432 185 L N 6.419 127.481 121.223 -0.268 0.000 2.262 185 L HA 0.594 4.935 4.340 0.002 0.000 0.288 185 L C -0.415 176.281 176.870 -0.289 0.000 1.035 185 L CA 0.150 54.673 54.840 -0.529 0.000 0.820 185 L CB 1.403 42.743 42.059 -1.198 0.000 1.204 185 L HN 0.461 nan 8.230 nan 0.000 0.424 186 V N 6.454 126.278 119.914 -0.150 0.000 2.333 186 V HA 0.342 4.463 4.120 0.002 0.000 0.274 186 V C -0.144 175.890 176.094 -0.100 0.000 1.028 186 V CA -0.637 61.587 62.300 -0.127 0.000 0.851 186 V CB 1.454 33.260 31.823 -0.028 0.000 1.000 186 V HN 0.498 nan 8.190 nan 0.000 0.456 187 V N 4.700 124.539 119.914 -0.124 0.000 2.364 187 V HA 0.851 4.972 4.120 0.002 0.000 0.272 187 V C 0.696 176.774 176.094 -0.026 0.000 1.036 187 V CA 0.327 62.592 62.300 -0.058 0.000 0.880 187 V CB 0.529 32.304 31.823 -0.080 0.000 0.991 187 V HN 1.235 nan 8.190 nan 0.000 0.460 188 G N 3.781 112.587 108.800 0.011 0.000 2.911 188 G HA2 0.025 3.986 3.960 0.002 0.000 0.686 188 G HA3 0.025 3.986 3.960 0.002 0.000 0.686 188 G C -0.095 174.828 174.900 0.040 0.000 1.136 188 G CA -0.225 44.894 45.100 0.032 0.000 0.764 188 G HN 1.350 nan 8.290 nan 0.000 0.626 189 T N -0.204 114.383 114.554 0.056 0.000 3.393 189 T HA 0.632 4.983 4.350 0.002 0.000 0.298 189 T C 1.289 176.008 174.700 0.033 0.000 1.004 189 T CA 0.995 63.131 62.100 0.061 0.000 0.956 189 T CB 0.511 69.449 68.868 0.117 0.000 1.182 189 T HN 1.856 nan 8.240 nan 0.000 0.497 190 G N 2.541 111.362 108.800 0.035 0.000 2.525 190 G HA2 0.429 4.390 3.960 0.002 0.000 0.276 190 G HA3 0.429 4.390 3.960 0.002 0.000 0.276 190 G C -1.017 173.902 174.900 0.032 0.000 1.388 190 G CA -1.136 43.980 45.100 0.026 0.000 1.050 190 G HN 0.121 nan 8.290 nan 0.000 0.520 191 P HA -0.099 nan 4.420 nan 0.000 0.218 191 P C 1.859 179.182 177.300 0.039 0.000 1.148 191 P CA 0.851 63.972 63.100 0.034 0.000 0.822 191 P CB 0.148 31.878 31.700 0.049 0.000 0.784 192 I N 0.328 120.942 120.570 0.074 0.000 2.163 192 I HA -0.101 4.070 4.170 0.002 0.000 0.240 192 I C 2.736 178.925 176.117 0.120 0.000 1.081 192 I CA 1.847 63.193 61.300 0.076 0.000 1.353 192 I CB -2.225 35.874 38.000 0.165 0.000 1.054 192 I HN 0.013 nan 8.210 nan 0.000 0.407 193 G N 0.695 109.561 108.800 0.109 0.000 2.440 193 G HA2 -0.193 3.769 3.960 0.002 0.000 0.218 193 G HA3 -0.193 3.769 3.960 0.002 0.000 0.218 193 G C 1.869 176.817 174.900 0.080 0.000 1.154 193 G CA 1.110 46.270 45.100 0.101 0.000 0.767 193 G HN 0.271 nan 8.290 nan 0.000 0.552 194 V N 0.810 120.739 119.914 0.025 0.000 2.295 194 V HA -0.129 3.992 4.120 0.002 0.000 0.246 194 V C 2.931 178.974 176.094 -0.084 0.000 1.049 194 V CA 1.580 63.857 62.300 -0.039 0.000 1.024 194 V CB -0.411 31.379 31.823 -0.055 0.000 0.648 194 V HN 0.350 nan 8.190 nan 0.000 0.447 195 L N -1.699 119.489 121.223 -0.058 0.000 2.056 195 L HA -0.144 4.197 4.340 0.002 0.000 0.207 195 L C 2.404 179.195 176.870 -0.132 0.000 1.078 195 L CA 1.550 56.334 54.840 -0.092 0.000 0.749 195 L CB -0.605 41.408 42.059 -0.077 0.000 0.901 195 L HN 0.220 nan 8.230 nan 0.000 0.433 196 F N 0.390 120.258 119.950 -0.137 0.000 2.120 196 F HA -0.277 4.251 4.527 0.002 0.000 0.300 196 F C 2.665 178.466 175.800 0.001 0.000 1.095 196 F CA 2.021 59.954 58.000 -0.112 0.000 1.249 196 F CB -0.859 38.100 39.000 -0.069 0.000 0.995 196 F HN 0.013 nan 8.300 nan 0.000 0.480 197 T N 0.449 115.099 114.554 0.160 0.000 2.737 197 T HA -0.166 4.185 4.350 0.002 0.000 0.265 197 T C 2.227 176.861 174.700 -0.112 0.000 1.038 197 T CA 1.297 63.435 62.100 0.064 0.000 1.144 197 T CB -0.606 68.247 68.868 -0.026 0.000 0.866 197 T HN 0.127 nan 8.240 nan 0.000 0.434 198 L N 0.306 121.341 121.223 -0.313 0.000 2.013 198 L HA -0.124 4.217 4.340 0.002 0.000 0.212 198 L C 2.440 179.104 176.870 -0.343 0.000 1.073 198 L CA 1.011 55.471 54.840 -0.633 0.000 0.753 198 L CB -0.490 40.848 42.059 -1.202 0.000 0.890 198 L HN 0.217 nan 8.230 nan 0.000 0.432 199 L N -1.357 119.765 121.223 -0.167 0.000 2.072 199 L HA -0.140 4.202 4.340 0.002 0.000 0.205 199 L C 2.236 178.917 176.870 -0.316 0.000 1.079 199 L CA 1.654 56.352 54.840 -0.236 0.000 0.752 199 L CB -0.574 41.282 42.059 -0.338 0.000 0.906 199 L HN -0.002 nan 8.230 nan 0.000 0.436 200 F N -0.017 119.900 119.950 -0.055 0.000 2.134 200 F HA -0.151 4.377 4.527 0.002 0.000 0.299 200 F C 2.553 178.385 175.800 0.053 0.000 1.097 200 F CA 1.135 59.184 58.000 0.081 0.000 1.264 200 F CB -0.499 38.589 39.000 0.146 0.000 1.001 200 F HN 0.046 nan 8.300 nan 0.000 0.479 201 R N -0.270 120.324 120.500 0.157 0.000 2.096 201 R HA -0.094 4.247 4.340 0.002 0.000 0.235 201 R C 2.104 178.495 176.300 0.152 0.000 1.127 201 R CA 1.641 57.794 56.100 0.090 0.000 0.968 201 R CB -1.689 28.563 30.300 -0.080 0.000 0.861 201 R HN 0.229 nan 8.270 nan 0.000 0.440 202 T N 0.819 115.438 114.554 0.109 0.000 2.720 202 T HA -0.155 4.196 4.350 0.002 0.000 0.268 202 T C 1.367 176.157 174.700 0.151 0.000 1.037 202 T CA 1.339 63.518 62.100 0.131 0.000 1.144 202 T CB -0.281 68.605 68.868 0.030 0.000 0.864 202 T HN 0.186 nan 8.240 nan 0.000 0.444 203 Y N 0.712 121.101 120.300 0.147 0.000 2.561 203 Y HA 0.299 4.850 4.550 0.002 0.000 0.291 203 Y C 2.151 178.143 175.900 0.154 0.000 1.141 203 Y CA -0.232 57.959 58.100 0.153 0.000 1.303 203 Y CB -0.663 37.905 38.460 0.179 0.000 1.015 203 Y HN 0.394 nan 8.280 nan 0.000 0.547 204 G N -0.726 108.248 108.800 0.291 0.000 2.179 204 G HA2 -0.249 3.712 3.960 0.002 0.000 0.220 204 G HA3 -0.249 3.712 3.960 0.002 0.000 0.220 204 G C -0.051 174.938 174.900 0.150 0.000 0.990 204 G CA -0.152 45.060 45.100 0.188 0.000 0.646 204 G HN 0.145 nan 8.290 nan 0.000 0.517 205 L N 1.460 122.803 121.223 0.200 0.000 2.452 205 L HA 0.447 4.789 4.340 0.002 0.000 0.267 205 L C 0.989 177.912 176.870 0.088 0.000 1.188 205 L CA 0.089 55.002 54.840 0.121 0.000 0.821 205 L CB 0.420 42.557 42.059 0.130 0.000 1.102 205 L HN 0.253 nan 8.230 nan 0.000 0.470 206 E N 0.720 120.963 120.200 0.072 0.000 2.338 206 E HA 0.361 4.713 4.350 0.002 0.000 0.272 206 E C -1.105 175.588 176.600 0.155 0.000 1.029 206 E CA -0.351 56.102 56.400 0.087 0.000 0.872 206 E CB 1.283 31.102 29.700 0.198 0.000 1.015 206 E HN 0.225 nan 8.360 nan 0.000 0.417 207 V N 3.726 123.657 119.914 0.027 0.000 2.588 207 V HA 0.291 4.412 4.120 0.002 0.000 0.304 207 V C -0.770 175.344 176.094 0.033 0.000 1.042 207 V CA -0.929 61.439 62.300 0.113 0.000 0.877 207 V CB 1.491 33.334 31.823 0.034 0.000 0.996 207 V HN 0.653 nan 8.190 nan 0.000 0.425 208 W N 4.815 126.152 121.300 0.061 0.000 2.417 208 W HA 0.584 5.245 4.660 0.002 0.000 0.315 208 W C -0.359 176.126 176.519 -0.056 0.000 1.045 208 W CA -0.722 56.647 57.345 0.039 0.000 1.221 208 W CB 1.923 31.442 29.460 0.099 0.000 1.309 208 W HN 0.415 nan 8.180 nan 0.000 0.453 209 M N 2.911 122.573 119.600 0.104 0.000 2.249 209 M HA 0.531 5.012 4.480 0.002 0.000 0.351 209 M C 0.139 176.335 176.300 -0.174 0.000 1.180 209 M CA -0.067 55.238 55.300 0.009 0.000 1.127 209 M CB 1.281 33.936 32.600 0.092 0.000 1.546 209 M HN 0.349 nan 8.290 nan 0.000 0.461 210 A N 3.402 126.132 122.820 -0.151 0.000 2.374 210 A HA 0.774 5.095 4.320 0.002 0.000 0.305 210 A C -1.242 176.252 177.584 -0.149 0.000 1.053 210 A CA -0.622 51.289 52.037 -0.209 0.000 0.726 210 A CB 1.247 20.318 19.000 0.119 0.000 1.229 210 A HN 0.959 nan 8.150 nan 0.000 0.431 211 N N -0.036 118.534 118.700 -0.216 0.000 2.708 211 N HA 0.364 5.105 4.740 0.002 0.000 0.257 211 N C -0.644 174.843 175.510 -0.038 0.000 1.373 211 N CA -0.745 52.297 53.050 -0.014 0.000 0.843 211 N CB 1.511 40.076 38.487 0.130 0.000 1.503 211 N HN 0.573 nan 8.380 nan 0.000 0.504 212 R N 1.915 122.415 120.500 -0.001 0.000 4.680 212 R HA 0.223 4.565 4.340 0.002 0.000 0.222 212 R C -0.419 175.884 176.300 0.005 0.000 1.803 212 R CA 0.182 56.262 56.100 -0.033 0.000 1.560 212 R CB -0.586 29.706 30.300 -0.015 0.000 1.412 212 R HN 0.519 nan 8.270 nan 0.000 0.815 213 R N -1.995 118.530 120.500 0.041 0.000 2.979 213 R HA 0.201 4.542 4.340 0.002 0.000 0.286 213 R C -1.360 175.018 176.300 0.129 0.000 0.972 213 R CA -1.115 55.024 56.100 0.064 0.000 0.828 213 R CB 0.471 30.819 30.300 0.081 0.000 1.368 213 R HN -0.157 nan 8.270 nan 0.000 0.511 214 E N 0.905 121.134 120.200 0.047 0.000 2.371 214 E HA 0.347 4.698 4.350 0.002 0.000 0.257 214 E C -2.149 174.350 176.600 -0.167 0.000 1.134 214 E CA -1.829 54.543 56.400 -0.047 0.000 0.919 214 E CB 0.528 30.188 29.700 -0.067 0.000 1.025 214 E HN 0.337 nan 8.360 nan 0.000 0.438 215 P HA 0.034 nan 4.420 nan 0.000 0.272 215 P C -0.120 177.064 177.300 -0.193 0.000 1.223 215 P CA -0.108 62.715 63.100 -0.461 0.000 0.784 215 P CB 0.316 31.610 31.700 -0.677 0.000 0.923 216 T N -2.153 112.329 114.554 -0.120 0.000 2.726 216 T HA 0.078 4.429 4.350 0.002 0.000 0.294 216 T C 1.209 175.856 174.700 -0.088 0.000 1.013 216 T CA -0.345 61.714 62.100 -0.068 0.000 0.996 216 T CB 0.453 69.280 68.868 -0.069 0.000 1.016 216 T HN 0.497 nan 8.240 nan 0.000 0.529 217 E N -0.405 119.760 120.200 -0.059 0.000 2.058 217 E HA -0.146 4.206 4.350 0.002 0.000 0.194 217 E C 2.040 178.600 176.600 -0.067 0.000 0.997 217 E CA 1.257 57.622 56.400 -0.059 0.000 0.801 217 E CB -0.222 29.455 29.700 -0.037 0.000 0.746 217 E HN 0.530 nan 8.360 nan 0.000 0.450 218 V N 1.331 121.208 119.914 -0.063 0.000 2.295 218 V HA -0.272 3.849 4.120 0.002 0.000 0.246 218 V C 2.120 178.163 176.094 -0.084 0.000 1.049 218 V CA 2.307 64.568 62.300 -0.065 0.000 1.024 218 V CB -0.593 31.195 31.823 -0.058 0.000 0.648 218 V HN 0.304 nan 8.190 nan 0.000 0.447 219 E N -0.278 119.866 120.200 -0.092 0.000 2.085 219 E HA -0.325 4.026 4.350 0.002 0.000 0.194 219 E C 2.257 178.780 176.600 -0.128 0.000 0.994 219 E CA 1.527 57.867 56.400 -0.100 0.000 0.801 219 E CB -0.221 29.419 29.700 -0.099 0.000 0.743 219 E HN 0.513 nan 8.360 nan 0.000 0.453 220 Q N 0.476 120.189 119.800 -0.145 0.000 2.135 220 Q HA -0.148 4.193 4.340 0.002 0.000 0.204 220 Q C 2.019 177.955 176.000 -0.108 0.000 0.981 220 Q CA 2.055 57.773 55.803 -0.142 0.000 0.856 220 Q CB -0.369 28.291 28.738 -0.130 0.000 0.902 220 Q HN 0.169 nan 8.270 nan 0.000 0.425 221 T N -0.524 113.974 114.554 -0.094 0.000 2.708 221 T HA -0.102 4.249 4.350 0.002 0.000 0.266 221 T C 1.764 176.400 174.700 -0.106 0.000 1.037 221 T CA 1.394 63.446 62.100 -0.081 0.000 1.146 221 T CB -0.352 68.478 68.868 -0.064 0.000 0.865 221 T HN 0.111 nan 8.240 nan 0.000 0.435 222 V N 1.494 121.330 119.914 -0.131 0.000 2.287 222 V HA -0.168 3.954 4.120 0.002 0.000 0.248 222 V C 2.394 178.371 176.094 -0.194 0.000 1.053 222 V CA 1.548 63.734 62.300 -0.190 0.000 1.027 222 V CB -0.690 31.022 31.823 -0.186 0.000 0.646 222 V HN 0.468 nan 8.190 nan 0.000 0.447 223 I N -0.057 120.430 120.570 -0.139 0.000 2.118 223 I HA -0.321 3.850 4.170 0.002 0.000 0.241 223 I C 2.599 178.642 176.117 -0.124 0.000 1.070 223 I CA 2.077 63.305 61.300 -0.119 0.000 1.327 223 I CB -0.438 37.510 38.000 -0.086 0.000 1.034 223 I HN 0.392 nan 8.210 nan 0.000 0.405 224 E N 0.163 120.301 120.200 -0.104 0.000 2.047 224 E HA -0.250 4.101 4.350 0.002 0.000 0.191 224 E C 2.138 178.696 176.600 -0.071 0.000 0.987 224 E CA 1.114 57.466 56.400 -0.079 0.000 0.799 224 E CB -0.099 29.564 29.700 -0.062 0.000 0.752 224 E HN 0.446 nan 8.360 nan 0.000 0.449 225 E N 0.052 120.204 120.200 -0.081 0.000 2.150 225 E HA -0.128 4.224 4.350 0.002 0.000 0.193 225 E C 1.791 178.370 176.600 -0.034 0.000 0.985 225 E CA 1.548 57.929 56.400 -0.031 0.000 0.814 225 E CB 0.195 29.888 29.700 -0.011 0.000 0.752 225 E HN 0.283 nan 8.360 nan 0.000 0.466 226 T N -2.148 112.272 114.554 -0.224 0.000 3.086 226 T HA 0.132 4.483 4.350 0.002 0.000 0.250 226 T C 0.345 174.950 174.700 -0.159 0.000 1.074 226 T CA -0.180 61.711 62.100 -0.348 0.000 0.988 226 T CB 0.014 68.463 68.868 -0.699 0.000 0.988 226 T HN 0.054 nan 8.240 nan 0.000 0.530 227 K N 1.508 121.836 120.400 -0.119 0.000 3.244 227 K HA -0.119 4.202 4.320 0.002 0.000 0.270 227 K C -0.623 175.876 176.600 -0.169 0.000 1.016 227 K CA 0.438 56.659 56.287 -0.111 0.000 0.754 227 K CB -2.337 30.125 32.500 -0.063 0.000 1.326 227 K HN 0.462 nan 8.250 nan 0.000 0.465 228 T N 1.095 115.534 114.554 -0.191 0.000 2.929 228 T HA 0.287 4.638 4.350 0.002 0.000 0.284 228 T C 0.335 174.875 174.700 -0.268 0.000 1.014 228 T CA -0.833 61.127 62.100 -0.233 0.000 1.051 228 T CB 0.911 69.673 68.868 -0.177 0.000 1.028 228 T HN 0.177 nan 8.240 nan 0.000 0.485 229 N N 1.044 119.468 118.700 -0.462 0.000 2.492 229 N HA 0.336 5.077 4.740 0.002 0.000 0.289 229 N C -1.326 174.101 175.510 -0.138 0.000 1.133 229 N CA -0.353 52.399 53.050 -0.497 0.000 0.961 229 N CB 1.624 39.296 38.487 -1.358 0.000 1.186 229 N HN 0.594 nan 8.380 nan 0.000 0.493 230 Y N 0.950 121.212 120.300 -0.064 0.000 2.425 230 Y HA 0.353 4.904 4.550 0.002 0.000 0.344 230 Y C -1.550 174.493 175.900 0.237 0.000 0.969 230 Y CA -0.993 57.154 58.100 0.079 0.000 1.052 230 Y CB 1.231 39.698 38.460 0.012 0.000 1.215 230 Y HN 0.482 nan 8.280 nan 0.000 0.451 231 Y N 5.946 126.010 120.300 -0.393 0.000 2.338 231 Y HA 0.361 4.912 4.550 0.002 0.000 0.333 231 Y C -0.892 174.753 175.900 -0.424 0.000 0.968 231 Y CA -1.274 56.703 58.100 -0.204 0.000 1.123 231 Y CB 1.168 39.598 38.460 -0.050 0.000 1.165 231 Y HN 0.754 nan 8.280 nan 0.000 0.452 232 N N 3.182 121.499 118.700 -0.638 0.000 2.402 232 N HA 0.087 4.828 4.740 0.002 0.000 0.252 232 N C 0.188 175.088 175.510 -1.016 0.000 1.118 232 N CA 0.233 52.966 53.050 -0.528 0.000 0.945 232 N CB 0.579 38.945 38.487 -0.202 0.000 1.147 232 N HN 0.656 nan 8.380 nan 0.000 0.495 233 S N 1.318 116.570 115.700 -0.747 0.000 2.660 233 S HA 0.033 4.504 4.470 0.002 0.000 0.227 233 S C 1.330 175.702 174.600 -0.380 0.000 0.948 233 S CA -0.401 57.374 58.200 -0.708 0.000 0.948 233 S CB 0.271 63.096 63.200 -0.626 0.000 0.779 233 S HN 0.451 nan 8.310 nan 0.000 0.487 234 S N 3.028 118.559 115.700 -0.281 0.000 2.402 234 S HA -0.031 4.440 4.470 0.002 0.000 0.233 234 S C 1.108 175.641 174.600 -0.110 0.000 1.030 234 S CA 1.077 59.191 58.200 -0.144 0.000 1.003 234 S CB -0.286 62.849 63.200 -0.108 0.000 0.813 234 S HN 0.646 nan 8.310 nan 0.000 0.477 235 N N 0.830 119.448 118.700 -0.137 0.000 2.458 235 N HA 0.348 5.089 4.740 0.002 0.000 0.274 235 N C 0.537 176.020 175.510 -0.046 0.000 1.242 235 N CA 0.518 53.526 53.050 -0.070 0.000 0.904 235 N CB 0.772 39.228 38.487 -0.053 0.000 1.206 235 N HN 0.416 nan 8.380 nan 0.000 0.510 236 G N 0.571 109.327 108.800 -0.074 0.000 2.681 236 G HA2 -0.302 3.659 3.960 0.002 0.000 0.220 236 G HA3 -0.302 3.659 3.960 0.002 0.000 0.220 236 G C -0.254 174.614 174.900 -0.053 0.000 1.353 236 G CA -0.428 44.678 45.100 0.010 0.000 0.872 236 G HN 0.339 nan 8.290 nan 0.000 0.557 237 Y N 0.186 120.565 120.300 0.132 0.000 2.481 237 Y HA 0.216 4.767 4.550 0.002 0.000 0.247 237 Y C 2.261 178.161 175.900 0.001 0.000 1.151 237 Y CA 0.503 58.658 58.100 0.092 0.000 1.238 237 Y CB 0.500 38.950 38.460 -0.016 0.000 1.179 237 Y HN 0.472 nan 8.280 nan 0.000 0.524 238 D N 0.887 121.371 120.400 0.140 0.000 2.133 238 D HA -0.195 4.446 4.640 0.002 0.000 0.192 238 D C 1.860 178.185 176.300 0.043 0.000 1.001 238 D CA 1.545 55.588 54.000 0.071 0.000 0.844 238 D CB 0.123 40.957 40.800 0.058 0.000 0.944 238 D HN 0.115 nan 8.370 nan 0.000 0.447 239 K N -0.017 120.435 120.400 0.087 0.000 2.097 239 K HA -0.048 4.273 4.320 0.002 0.000 0.205 239 K C 1.881 178.463 176.600 -0.030 0.000 1.050 239 K CA 0.188 56.526 56.287 0.084 0.000 0.938 239 K CB -0.519 32.099 32.500 0.197 0.000 0.718 239 K HN 0.053 nan 8.250 nan 0.000 0.442 240 L N 1.354 122.415 121.223 -0.271 0.000 2.017 240 L HA -0.143 4.198 4.340 0.002 0.000 0.208 240 L C 2.019 178.748 176.870 -0.235 0.000 1.073 240 L CA 1.874 56.401 54.840 -0.523 0.000 0.745 240 L CB -0.439 40.960 42.059 -1.100 0.000 0.894 240 L HN 0.088 nan 8.230 nan 0.000 0.432 241 K N -0.883 119.439 120.400 -0.130 0.000 2.057 241 K HA -0.192 4.130 4.320 0.002 0.000 0.207 241 K C 1.630 178.173 176.600 -0.094 0.000 1.049 241 K CA 1.758 57.992 56.287 -0.088 0.000 0.931 241 K CB -0.101 32.376 32.500 -0.037 0.000 0.714 241 K HN 0.376 nan 8.250 nan 0.000 0.440 242 D N -0.235 120.126 120.400 -0.065 0.000 2.183 242 D HA -0.096 4.545 4.640 0.002 0.000 0.203 242 D C 1.994 178.261 176.300 -0.055 0.000 0.969 242 D CA 1.438 55.409 54.000 -0.048 0.000 0.842 242 D CB 0.076 40.864 40.800 -0.020 0.000 0.957 242 D HN 0.329 nan 8.370 nan 0.000 0.484 243 S N -0.633 115.029 115.700 -0.063 0.000 2.404 243 S HA 0.006 4.477 4.470 0.002 0.000 0.223 243 S C 2.001 176.547 174.600 -0.089 0.000 1.040 243 S CA 0.287 58.459 58.200 -0.047 0.000 0.957 243 S CB -0.103 63.097 63.200 0.001 0.000 0.826 243 S HN 0.076 nan 8.310 nan 0.000 0.491 244 V N 1.051 120.858 119.914 -0.178 0.000 3.379 244 V HA 0.451 4.572 4.120 0.002 0.000 0.249 244 V C 1.557 177.408 176.094 -0.405 0.000 1.184 244 V CA 0.638 62.751 62.300 -0.311 0.000 1.106 244 V CB -0.657 30.845 31.823 -0.535 0.000 0.826 244 V HN 0.875 nan 8.190 nan 0.000 0.465 245 G N 0.981 109.587 108.800 -0.322 0.000 2.488 245 G HA2 -0.195 3.766 3.960 0.002 0.000 0.237 245 G HA3 -0.195 3.766 3.960 0.002 0.000 0.237 245 G C -0.246 174.428 174.900 -0.376 0.000 1.209 245 G CA -0.093 44.830 45.100 -0.295 0.000 0.929 245 G HN 0.348 nan 8.290 nan 0.000 0.578 246 K N -0.682 119.500 120.400 -0.364 0.000 2.168 246 K HA 0.716 5.037 4.320 0.002 0.000 0.239 246 K C -0.974 175.328 176.600 -0.498 0.000 0.999 246 K CA -0.467 55.663 56.287 -0.261 0.000 0.900 246 K CB 1.192 33.624 32.500 -0.114 0.000 1.111 246 K HN 0.275 nan 8.250 nan 0.000 0.452 247 F N 0.239 120.079 119.950 -0.184 0.000 2.522 247 F HA 0.194 4.722 4.527 0.002 0.000 0.324 247 F C 1.184 176.942 175.800 -0.070 0.000 1.077 247 F CA -0.562 57.336 58.000 -0.169 0.000 0.944 247 F CB 1.651 40.531 39.000 -0.200 0.000 1.175 247 F HN 0.548 nan 8.300 nan 0.000 0.468 248 D N 0.835 121.315 120.400 0.134 0.000 2.213 248 D HA 0.040 4.681 4.640 0.002 0.000 0.205 248 D C -0.050 176.414 176.300 0.274 0.000 0.961 248 D CA 1.334 55.468 54.000 0.224 0.000 0.853 248 D CB 0.696 41.613 40.800 0.195 0.000 0.967 248 D HN 0.037 nan 8.370 nan 0.000 0.496 249 V N 1.518 121.538 119.914 0.177 0.000 2.760 249 V HA 0.387 4.508 4.120 0.002 0.000 0.309 249 V C -0.452 175.625 176.094 -0.027 0.000 1.077 249 V CA -0.710 61.641 62.300 0.085 0.000 0.910 249 V CB 2.873 34.725 31.823 0.048 0.000 1.008 249 V HN -0.092 nan 8.190 nan 0.000 0.424 250 I N 5.116 125.642 120.570 -0.073 0.000 2.466 250 I HA 0.502 4.673 4.170 0.002 0.000 0.289 250 I C -1.134 174.879 176.117 -0.173 0.000 1.026 250 I CA -0.619 60.574 61.300 -0.179 0.000 1.078 250 I CB 2.101 39.977 38.000 -0.206 0.000 1.249 250 I HN 0.327 nan 8.210 nan 0.000 0.429 251 I N 4.512 124.938 120.570 -0.239 0.000 2.362 251 I HA 0.208 4.380 4.170 0.002 0.000 0.289 251 I C -0.268 175.688 176.117 -0.268 0.000 0.994 251 I CA -0.387 60.724 61.300 -0.316 0.000 1.158 251 I CB 1.396 39.025 38.000 -0.619 0.000 1.315 251 I HN 0.520 nan 8.210 nan 0.000 0.451 252 D N 6.058 126.344 120.400 -0.189 0.000 2.365 252 D HA 0.425 5.066 4.640 0.002 0.000 0.237 252 D C 0.307 176.560 176.300 -0.079 0.000 1.190 252 D CA -0.079 53.849 54.000 -0.121 0.000 0.867 252 D CB 1.035 41.786 40.800 -0.081 0.000 1.050 252 D HN 0.626 nan 8.370 nan 0.000 0.491 253 A N 3.322 126.100 122.820 -0.070 0.000 2.676 253 A HA 0.350 4.671 4.320 0.002 0.000 0.297 253 A C 0.241 177.860 177.584 0.058 0.000 1.132 253 A CA -0.378 51.669 52.037 0.017 0.000 0.972 253 A CB -0.122 18.853 19.000 -0.042 0.000 1.197 253 A HN 0.483 nan 8.150 nan 0.000 0.524 254 T N -3.154 111.425 114.554 0.042 0.000 2.861 254 T HA 0.584 4.935 4.350 0.002 0.000 0.287 254 T C 0.236 174.969 174.700 0.055 0.000 1.003 254 T CA 0.004 62.135 62.100 0.053 0.000 0.977 254 T CB 1.698 70.589 68.868 0.039 0.000 0.996 254 T HN 0.514 nan 8.240 nan 0.000 0.448 255 G N 1.168 110.013 108.800 0.076 0.000 4.126 255 G HA2 0.591 4.552 3.960 0.002 0.000 0.282 255 G HA3 0.591 4.552 3.960 0.002 0.000 0.282 255 G C 0.275 175.219 174.900 0.074 0.000 1.221 255 G CA -0.305 44.846 45.100 0.085 0.000 1.527 255 G HN 1.123 nan 8.290 nan 0.000 0.612 256 A N 0.266 123.120 122.820 0.055 0.000 2.420 256 A HA 0.636 4.958 4.320 0.002 0.000 0.291 256 A C 0.276 177.885 177.584 0.042 0.000 1.228 256 A CA -0.642 51.425 52.037 0.049 0.000 0.933 256 A CB 0.509 19.537 19.000 0.046 0.000 1.428 256 A HN 0.340 nan 8.150 nan 0.000 0.493 257 D N -0.167 120.255 120.400 0.037 0.000 2.525 257 D HA 0.032 4.673 4.640 0.002 0.000 0.235 257 D C 1.620 177.934 176.300 0.023 0.000 1.137 257 D CA 0.675 54.693 54.000 0.030 0.000 0.868 257 D CB 1.011 41.828 40.800 0.028 0.000 1.180 257 D HN 0.430 nan 8.370 nan 0.000 0.465 258 V N 1.956 121.881 119.914 0.019 0.000 2.867 258 V HA -0.223 3.898 4.120 0.002 0.000 0.260 258 V C 1.558 177.653 176.094 0.001 0.000 1.099 258 V CA 1.505 63.810 62.300 0.009 0.000 1.122 258 V CB -0.817 31.012 31.823 0.010 0.000 0.708 258 V HN 0.443 nan 8.190 nan 0.000 0.490 259 N N 0.802 119.507 118.700 0.008 0.000 2.430 259 N HA -0.014 4.727 4.740 0.002 0.000 0.186 259 N C 1.541 177.052 175.510 0.003 0.000 1.032 259 N CA 1.504 54.557 53.050 0.006 0.000 0.893 259 N CB -0.580 37.916 38.487 0.014 0.000 0.957 259 N HN 0.553 nan 8.380 nan 0.000 0.442 260 I N 0.435 121.008 120.570 0.005 0.000 2.248 260 I HA -0.302 3.869 4.170 0.002 0.000 0.248 260 I C 1.682 177.760 176.117 -0.066 0.000 1.107 260 I CA 1.091 62.386 61.300 -0.007 0.000 1.373 260 I CB -0.162 37.838 38.000 0.000 0.000 1.055 260 I HN 0.228 nan 8.210 nan 0.000 0.418 261 L N -0.136 121.052 121.223 -0.059 0.000 2.093 261 L HA -0.097 4.244 4.340 0.002 0.000 0.208 261 L C 2.670 179.491 176.870 -0.083 0.000 1.085 261 L CA 1.320 56.111 54.840 -0.082 0.000 0.755 261 L CB -1.253 40.772 42.059 -0.057 0.000 0.904 261 L HN 0.314 nan 8.230 nan 0.000 0.435 262 G N 0.179 108.947 108.800 -0.052 0.000 2.450 262 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 262 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 262 G C 1.414 176.280 174.900 -0.057 0.000 1.130 262 G CA 0.670 45.744 45.100 -0.044 0.000 0.760 262 G HN 0.338 nan 8.290 nan 0.000 0.557 263 N N 0.180 118.840 118.700 -0.067 0.000 2.333 263 N HA -0.064 4.677 4.740 0.002 0.000 0.178 263 N C 2.421 177.788 175.510 -0.237 0.000 1.018 263 N CA 1.519 54.529 53.050 -0.066 0.000 0.882 263 N CB 0.033 38.549 38.487 0.049 0.000 0.984 263 N HN 0.408 nan 8.380 nan 0.000 0.434 264 V N -1.720 117.988 119.914 -0.343 0.000 3.307 264 V HA 0.190 4.311 4.120 0.002 0.000 0.253 264 V C 2.071 178.009 176.094 -0.259 0.000 1.149 264 V CA 0.315 62.336 62.300 -0.465 0.000 1.112 264 V CB -0.512 30.959 31.823 -0.585 0.000 0.777 264 V HN -0.014 nan 8.190 nan 0.000 0.464 265 I N 1.119 121.587 120.570 -0.170 0.000 2.194 265 I HA -0.136 4.035 4.170 0.002 0.000 0.246 265 I C -0.184 175.881 176.117 -0.087 0.000 1.093 265 I CA 1.903 63.137 61.300 -0.109 0.000 1.355 265 I CB -1.290 36.663 38.000 -0.079 0.000 1.046 265 I HN 0.369 nan 8.210 nan 0.000 0.413 266 P HA -0.116 nan 4.420 nan 0.000 0.231 266 P C 1.144 178.411 177.300 -0.055 0.000 1.158 266 P CA 1.087 64.150 63.100 -0.061 0.000 0.763 266 P CB 0.071 31.740 31.700 -0.051 0.000 0.805 267 L N -2.563 118.617 121.223 -0.072 0.000 2.640 267 L HA 0.172 4.513 4.340 0.002 0.000 0.230 267 L C 0.670 177.557 176.870 0.029 0.000 1.123 267 L CA -0.047 54.782 54.840 -0.019 0.000 0.900 267 L CB -0.405 41.630 42.059 -0.039 0.000 1.146 267 L HN -0.037 nan 8.230 nan 0.000 0.484 268 L N 0.302 121.517 121.223 -0.014 0.000 2.367 268 L HA 0.523 4.864 4.340 0.002 0.000 0.275 268 L C 0.910 177.787 176.870 0.013 0.000 1.129 268 L CA 0.135 54.981 54.840 0.010 0.000 0.839 268 L CB 0.551 42.601 42.059 -0.015 0.000 1.133 268 L HN 0.096 nan 8.230 nan 0.000 0.453 269 G N 4.468 113.286 108.800 0.031 0.000 2.535 269 G HA2 0.365 4.326 3.960 0.002 0.000 0.303 269 G HA3 0.365 4.326 3.960 0.002 0.000 0.303 269 G C -0.435 174.488 174.900 0.038 0.000 1.237 269 G CA -0.909 44.199 45.100 0.013 0.000 0.986 269 G HN 0.664 nan 8.290 nan 0.000 0.494 270 R N 0.484 121.005 120.500 0.034 0.000 2.585 270 R HA 0.007 4.348 4.340 0.002 0.000 0.275 270 R C 0.231 176.584 176.300 0.089 0.000 1.018 270 R CA 0.404 56.533 56.100 0.049 0.000 1.072 270 R CB 0.134 30.458 30.300 0.041 0.000 0.953 270 R HN 0.650 nan 8.270 nan 0.000 0.419 271 N N -1.044 117.697 118.700 0.068 0.000 2.828 271 N HA -0.155 4.586 4.740 0.002 0.000 0.248 271 N C 0.244 175.783 175.510 0.047 0.000 1.044 271 N CA 1.415 54.500 53.050 0.058 0.000 0.851 271 N CB -1.485 37.069 38.487 0.113 0.000 1.136 271 N HN 0.821 nan 8.380 nan 0.000 0.572 272 G N -0.324 108.520 108.800 0.072 0.000 2.599 272 G HA2 0.506 4.467 3.960 0.002 0.000 0.264 272 G HA3 0.506 4.467 3.960 0.002 0.000 0.264 272 G C -0.133 174.772 174.900 0.010 0.000 1.200 272 G CA -0.167 44.985 45.100 0.087 0.000 0.896 272 G HN 0.100 nan 8.290 nan 0.000 0.536 273 V N 0.984 120.910 119.914 0.020 0.000 2.487 273 V HA 0.314 4.435 4.120 0.002 0.000 0.298 273 V C -0.512 175.581 176.094 -0.001 0.000 1.028 273 V CA -0.750 61.542 62.300 -0.012 0.000 0.860 273 V CB 1.446 33.250 31.823 -0.031 0.000 0.991 273 V HN 0.634 nan 8.190 nan 0.000 0.427 274 L N 4.900 126.112 121.223 -0.019 0.000 2.260 274 L HA 0.798 5.139 4.340 0.002 0.000 0.289 274 L C 0.591 177.447 176.870 -0.024 0.000 1.057 274 L CA 0.234 55.052 54.840 -0.038 0.000 0.811 274 L CB 0.902 42.932 42.059 -0.049 0.000 1.184 274 L HN 0.712 nan 8.230 nan 0.000 0.429 275 G N 6.643 115.425 108.800 -0.030 0.000 2.377 275 G HA2 0.473 4.434 3.960 0.002 0.000 0.316 275 G HA3 0.473 4.434 3.960 0.002 0.000 0.316 275 G C -0.714 174.172 174.900 -0.023 0.000 1.115 275 G CA -0.580 44.519 45.100 -0.002 0.000 0.952 275 G HN 0.604 nan 8.290 nan 0.000 0.441 276 L N 3.354 124.574 121.223 -0.005 0.000 2.268 276 L HA 0.335 4.676 4.340 0.002 0.000 0.289 276 L C 0.515 177.375 176.870 -0.015 0.000 1.064 276 L CA -0.507 54.317 54.840 -0.027 0.000 0.824 276 L CB 0.810 42.846 42.059 -0.039 0.000 1.202 276 L HN 0.672 nan 8.230 nan 0.000 0.433 277 F N 1.490 121.329 119.950 -0.185 0.000 2.557 277 F HA 0.379 4.907 4.527 0.002 0.000 0.278 277 F C 1.654 177.209 175.800 -0.408 0.000 1.051 277 F CA -0.113 57.760 58.000 -0.211 0.000 1.357 277 F CB 0.440 39.414 39.000 -0.043 0.000 1.104 277 F HN 0.398 nan 8.300 nan 0.000 0.654 278 G N 0.615 109.375 108.800 -0.067 0.000 2.544 278 G HA2 0.181 4.142 3.960 0.002 0.000 0.242 278 G HA3 0.181 4.142 3.960 0.002 0.000 0.242 278 G C -1.158 173.506 174.900 -0.394 0.000 1.247 278 G CA -0.417 44.580 45.100 -0.173 0.000 0.840 278 G HN 0.182 nan 8.290 nan 0.000 0.578 279 F N 1.354 121.302 119.950 -0.004 0.000 2.334 279 F HA 0.254 4.783 4.527 0.003 0.000 0.365 279 F C 1.127 176.928 175.800 0.001 0.000 1.124 279 F CA -0.509 57.477 58.000 -0.023 0.000 1.166 279 F CB 0.961 39.937 39.000 -0.040 0.000 1.355 279 F HN 0.216 nan 8.300 nan 0.000 0.532 280 S N 0.996 116.781 115.700 0.142 0.000 2.568 280 S HA 0.075 4.546 4.470 0.002 0.000 0.282 280 S C 1.159 175.816 174.600 0.095 0.000 1.338 280 S CA -0.011 58.244 58.200 0.091 0.000 1.045 280 S CB 0.850 64.082 63.200 0.054 0.000 0.873 280 S HN 0.787 nan 8.310 nan 0.000 0.516 281 T N -1.986 112.611 114.554 0.071 0.000 3.003 281 T HA 0.325 4.676 4.350 0.002 0.000 0.261 281 T C 0.330 175.054 174.700 0.040 0.000 1.003 281 T CA 0.086 62.221 62.100 0.058 0.000 0.917 281 T CB -0.002 68.902 68.868 0.059 0.000 1.084 281 T HN 0.635 nan 8.240 nan 0.000 0.522 282 S N -0.585 115.137 115.700 0.037 0.000 2.588 282 S HA 0.746 5.218 4.470 0.002 0.000 0.269 282 S C -0.066 174.549 174.600 0.025 0.000 1.157 282 S CA -0.302 57.915 58.200 0.028 0.000 0.824 282 S CB 1.366 64.582 63.200 0.026 0.000 1.126 282 S HN 1.585 nan 8.310 nan 0.000 0.464 283 G N 0.166 108.978 108.800 0.020 0.000 2.663 283 G HA2 0.323 4.284 3.960 0.002 0.000 0.686 283 G HA3 0.323 4.284 3.960 0.002 0.000 0.686 283 G C -0.502 174.407 174.900 0.015 0.000 1.288 283 G CA -0.280 44.831 45.100 0.017 0.000 0.836 283 G HN 1.837 nan 8.290 nan 0.000 0.584 284 S N -1.341 114.367 115.700 0.013 0.000 2.594 284 S HA 0.641 5.112 4.470 0.002 0.000 0.296 284 S C -0.554 174.052 174.600 0.009 0.000 1.124 284 S CA 0.133 58.339 58.200 0.011 0.000 1.011 284 S CB 1.657 64.863 63.200 0.011 0.000 1.016 284 S HN 2.008 nan 8.310 nan 0.000 0.485 285 V N 7.285 127.202 119.914 0.006 0.000 2.370 285 V HA 0.723 4.844 4.120 0.002 0.000 0.283 285 V C -2.347 173.749 176.094 0.002 0.000 1.023 285 V CA -1.827 60.474 62.300 0.002 0.000 0.857 285 V CB 1.266 33.087 31.823 -0.004 0.000 0.985 285 V HN 0.855 nan 8.190 nan 0.000 0.443 286 P HA 0.466 nan 4.420 nan 0.000 0.292 286 P C -1.303 175.997 177.300 0.000 0.000 1.287 286 P CA -0.568 62.536 63.100 0.006 0.000 0.800 286 P CB 1.294 33.000 31.700 0.010 0.000 0.945 287 L N 3.209 124.435 121.223 0.004 0.000 2.280 287 L HA 0.363 4.704 4.340 0.002 0.000 0.287 287 L C 0.399 177.277 176.870 0.012 0.000 1.023 287 L CA -0.332 54.508 54.840 -0.001 0.000 0.819 287 L CB 0.681 42.740 42.059 -0.001 0.000 1.212 287 L HN 0.429 nan 8.230 nan 0.000 0.420 288 D N 0.872 121.267 120.400 -0.008 0.000 2.387 288 D HA 0.092 4.733 4.640 0.002 0.000 0.251 288 D C 1.111 177.410 176.300 -0.001 0.000 1.141 288 D CA -0.093 53.911 54.000 0.007 0.000 0.987 288 D CB 0.809 41.566 40.800 -0.071 0.000 1.116 288 D HN 0.468 nan 8.370 nan 0.000 0.491 289 Y N 0.127 120.430 120.300 0.005 0.000 2.256 289 Y HA -0.069 4.482 4.550 0.002 0.000 0.288 289 Y C 1.697 177.605 175.900 0.013 0.000 1.155 289 Y CA 1.016 59.120 58.100 0.007 0.000 1.203 289 Y CB -0.338 38.127 38.460 0.007 0.000 0.980 289 Y HN 0.208 nan 8.280 nan 0.000 0.530 290 K N 0.253 120.260 120.400 -0.656 0.000 2.057 290 K HA -0.093 4.228 4.320 0.002 0.000 0.206 290 K C 2.086 178.587 176.600 -0.166 0.000 1.050 290 K CA 1.866 57.893 56.287 -0.434 0.000 0.935 290 K CB -0.366 31.831 32.500 -0.504 0.000 0.715 290 K HN 0.337 nan 8.250 nan 0.000 0.439 291 T N 1.904 116.372 114.554 -0.143 0.000 2.746 291 T HA -0.079 4.272 4.350 0.002 0.000 0.267 291 T C 1.876 176.558 174.700 -0.030 0.000 1.039 291 T CA 1.044 63.101 62.100 -0.071 0.000 1.142 291 T CB -0.132 68.697 68.868 -0.064 0.000 0.866 291 T HN 0.086 nan 8.240 nan 0.000 0.444 292 L N 0.543 121.759 121.223 -0.013 0.000 2.109 292 L HA -0.054 4.287 4.340 0.002 0.000 0.207 292 L C 2.908 179.791 176.870 0.021 0.000 1.086 292 L CA 1.164 56.011 54.840 0.011 0.000 0.760 292 L CB -0.471 41.605 42.059 0.028 0.000 0.910 292 L HN 0.267 nan 8.230 nan 0.000 0.437 293 Q N -0.211 119.616 119.800 0.045 0.000 2.096 293 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 293 Q C 2.230 178.290 176.000 0.100 0.000 0.982 293 Q CA 1.535 57.381 55.803 0.072 0.000 0.850 293 Q CB 0.045 28.865 28.738 0.137 0.000 0.901 293 Q HN 0.351 nan 8.270 nan 0.000 0.422 294 E N 0.406 120.654 120.200 0.080 0.000 2.106 294 E HA -0.154 4.197 4.350 0.002 0.000 0.192 294 E C 1.927 178.567 176.600 0.067 0.000 0.984 294 E CA 0.650 57.104 56.400 0.090 0.000 0.806 294 E CB -0.083 29.634 29.700 0.029 0.000 0.750 294 E HN 0.434 nan 8.360 nan 0.000 0.458 295 I N 0.401 120.987 120.570 0.027 0.000 2.208 295 I HA -0.296 3.875 4.170 0.002 0.000 0.245 295 I C 2.441 178.561 176.117 0.004 0.000 1.097 295 I CA 0.794 62.101 61.300 0.010 0.000 1.363 295 I CB -0.148 37.849 38.000 -0.003 0.000 1.051 295 I HN -0.011 nan 8.210 nan 0.000 0.413 296 V N 0.003 119.907 119.914 -0.016 0.000 2.261 296 V HA -0.328 3.793 4.120 0.002 0.000 0.246 296 V C 2.230 178.284 176.094 -0.068 0.000 1.047 296 V CA 2.116 64.374 62.300 -0.069 0.000 1.015 296 V CB -0.975 30.768 31.823 -0.134 0.000 0.642 296 V HN 0.429 nan 8.190 nan 0.000 0.446 297 H N 0.321 119.393 119.070 0.003 0.000 2.489 297 H HA -0.087 4.470 4.556 0.002 0.000 0.293 297 H C 1.967 177.296 175.328 0.001 0.000 1.066 297 H CA 1.635 57.685 56.048 0.003 0.000 1.305 297 H CB 0.118 29.881 29.762 0.003 0.000 1.386 297 H HN 0.627 nan 8.280 nan 0.000 0.551 298 T N -3.035 111.583 114.554 0.107 0.000 3.132 298 T HA 0.080 4.431 4.350 0.002 0.000 0.274 298 T C 0.277 174.999 174.700 0.037 0.000 1.011 298 T CA -0.382 61.757 62.100 0.066 0.000 0.899 298 T CB 0.044 68.943 68.868 0.051 0.000 1.089 298 T HN 0.328 nan 8.240 nan 0.000 0.543 299 N N 1.344 120.056 118.700 0.021 0.000 2.735 299 N HA -0.141 4.600 4.740 0.002 0.000 0.248 299 N C -0.559 174.945 175.510 -0.010 0.000 1.083 299 N CA 0.714 53.765 53.050 0.000 0.000 0.703 299 N CB -1.045 37.442 38.487 0.001 0.000 1.005 299 N HN 0.634 nan 8.380 nan 0.000 0.550 300 K N 0.428 120.825 120.400 -0.005 0.000 2.202 300 K HA 0.373 4.694 4.320 0.002 0.000 0.264 300 K C 0.573 177.159 176.600 -0.023 0.000 1.010 300 K CA 0.156 56.436 56.287 -0.012 0.000 0.940 300 K CB 1.177 33.675 32.500 -0.004 0.000 0.983 300 K HN 0.028 nan 8.250 nan 0.000 0.475 301 T N 1.725 116.261 114.554 -0.030 0.000 2.893 301 T HA 0.561 4.912 4.350 0.002 0.000 0.293 301 T C -1.102 173.584 174.700 -0.023 0.000 1.027 301 T CA -0.746 61.336 62.100 -0.030 0.000 0.988 301 T CB 0.598 69.439 68.868 -0.044 0.000 1.043 301 T HN 0.371 nan 8.240 nan 0.000 0.461 302 I N 4.792 125.352 120.570 -0.015 0.000 2.406 302 I HA 0.596 4.767 4.170 0.002 0.000 0.290 302 I C -0.581 175.536 176.117 -0.001 0.000 0.999 302 I CA -0.900 60.393 61.300 -0.012 0.000 1.124 302 I CB 1.878 39.870 38.000 -0.014 0.000 1.289 302 I HN 0.541 nan 8.210 nan 0.000 0.441 303 I N 4.399 124.973 120.570 0.006 0.000 2.533 303 I HA 0.595 4.766 4.170 0.002 0.000 0.290 303 I C 0.176 176.305 176.117 0.020 0.000 1.056 303 I CA -0.334 60.979 61.300 0.022 0.000 1.057 303 I CB 1.762 39.785 38.000 0.039 0.000 1.240 303 I HN 0.632 nan 8.210 nan 0.000 0.423 304 G N 7.888 116.696 108.800 0.014 0.000 2.349 304 G HA2 0.504 4.465 3.960 0.002 0.000 0.281 304 G HA3 0.504 4.465 3.960 0.002 0.000 0.281 304 G C -0.914 173.975 174.900 -0.019 0.000 1.182 304 G CA -0.390 44.703 45.100 -0.011 0.000 0.899 304 G HN 0.533 nan 8.290 nan 0.000 0.455 305 L N 2.884 124.087 121.223 -0.034 0.000 2.319 305 L HA 0.650 4.991 4.340 0.002 0.000 0.281 305 L C -0.474 176.301 176.870 -0.158 0.000 1.005 305 L CA -0.938 53.905 54.840 0.005 0.000 0.828 305 L CB 1.984 44.181 42.059 0.230 0.000 1.227 305 L HN 0.324 nan 8.230 nan 0.000 0.415 306 V N 4.478 124.282 119.914 -0.183 0.000 2.891 306 V HA 0.447 4.568 4.120 0.002 0.000 0.304 306 V C -0.763 175.206 176.094 -0.208 0.000 1.171 306 V CA -0.394 61.761 62.300 -0.242 0.000 0.943 306 V CB 2.038 33.758 31.823 -0.173 0.000 1.037 306 V HN 0.973 nan 8.190 nan 0.000 0.427 307 N N 3.370 121.981 118.700 -0.147 0.000 4.065 307 N HA -0.123 4.618 4.740 0.002 0.000 0.309 307 N C -0.286 175.202 175.510 -0.037 0.000 2.189 307 N CA 0.858 53.856 53.050 -0.087 0.000 2.863 307 N CB -0.099 38.296 38.487 -0.154 0.000 0.362 307 N HN 1.239 nan 8.380 nan 0.000 0.685 308 G N 2.243 111.080 108.800 0.060 0.000 2.389 308 G HA2 0.536 4.497 3.960 0.002 0.000 0.317 308 G HA3 0.536 4.497 3.960 0.002 0.000 0.317 308 G C -0.456 174.727 174.900 0.473 0.000 1.137 308 G CA -0.241 44.962 45.100 0.172 0.000 0.870 308 G HN 0.588 nan 8.290 nan 0.000 0.496 309 Q N -0.050 120.173 119.800 0.705 0.000 2.852 309 Q HA 0.304 4.645 4.340 0.002 0.000 0.262 309 Q C 1.373 177.603 176.000 0.382 0.000 1.051 309 Q CA -0.992 55.081 55.803 0.450 0.000 0.894 309 Q CB 1.557 30.468 28.738 0.289 0.000 1.381 309 Q HN 0.671 nan 8.270 nan 0.000 0.501 310 K N 0.824 121.285 120.400 0.103 0.000 2.059 310 K HA -0.164 4.157 4.320 0.002 0.000 0.212 310 K C -0.892 175.749 176.600 0.067 0.000 1.050 310 K CA 1.981 58.277 56.287 0.015 0.000 0.927 310 K CB -0.827 31.645 32.500 -0.046 0.000 0.714 310 K HN 0.291 nan 8.250 nan 0.000 0.447 311 P HA -0.161 nan 4.420 nan 0.000 0.216 311 P C 0.515 177.765 177.300 -0.082 0.000 1.150 311 P CA 1.641 64.657 63.100 -0.140 0.000 0.837 311 P CB -0.172 31.349 31.700 -0.298 0.000 0.786 312 H N -2.017 117.170 119.070 0.194 0.000 2.395 312 H HA -0.007 4.550 4.556 0.002 0.000 0.299 312 H C 1.853 177.270 175.328 0.148 0.000 1.070 312 H CA 0.726 56.870 56.048 0.159 0.000 1.356 312 H CB -0.762 29.093 29.762 0.154 0.000 1.401 312 H HN 0.041 nan 8.280 nan 0.000 0.524 313 F N 1.458 121.480 119.950 0.121 0.000 2.134 313 F HA -0.193 4.335 4.527 0.002 0.000 0.299 313 F C 2.429 178.242 175.800 0.021 0.000 1.097 313 F CA 1.379 59.422 58.000 0.071 0.000 1.264 313 F CB -0.316 38.728 39.000 0.074 0.000 1.001 313 F HN 0.182 nan 8.300 nan 0.000 0.479 314 Q N -0.382 119.540 119.800 0.202 0.000 2.079 314 Q HA -0.221 4.121 4.340 0.002 0.000 0.200 314 Q C 2.157 178.152 176.000 -0.009 0.000 0.974 314 Q CA 1.476 57.324 55.803 0.075 0.000 0.840 314 Q CB -0.326 28.436 28.738 0.040 0.000 0.898 314 Q HN 0.534 nan 8.270 nan 0.000 0.430 315 Q N 0.318 120.114 119.800 -0.007 0.000 2.084 315 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 315 Q C 2.151 178.043 176.000 -0.180 0.000 0.978 315 Q CA 1.291 57.032 55.803 -0.102 0.000 0.844 315 Q CB -0.245 28.506 28.738 0.022 0.000 0.898 315 Q HN 0.363 nan 8.270 nan 0.000 0.426 316 A N 0.512 123.293 122.820 -0.066 0.000 1.908 316 A HA -0.183 4.138 4.320 0.002 0.000 0.218 316 A C 2.365 179.833 177.584 -0.193 0.000 1.181 316 A CA 1.553 53.517 52.037 -0.122 0.000 0.627 316 A CB -0.887 18.039 19.000 -0.123 0.000 0.818 316 A HN 0.228 nan 8.150 nan 0.000 0.445 317 V N -0.377 119.464 119.914 -0.122 0.000 2.287 317 V HA -0.251 3.870 4.120 0.002 0.000 0.248 317 V C 2.597 178.582 176.094 -0.182 0.000 1.053 317 V CA 2.083 64.315 62.300 -0.114 0.000 1.027 317 V CB -0.706 31.094 31.823 -0.038 0.000 0.646 317 V HN 0.399 nan 8.190 nan 0.000 0.447 318 V N -0.417 119.361 119.914 -0.226 0.000 2.343 318 V HA -0.305 3.817 4.120 0.002 0.000 0.247 318 V C 2.195 178.087 176.094 -0.337 0.000 1.051 318 V CA 2.377 64.517 62.300 -0.267 0.000 1.036 318 V CB -0.939 30.705 31.823 -0.299 0.000 0.654 318 V HN 0.668 nan 8.190 nan 0.000 0.451 319 H N -0.585 118.257 119.070 -0.379 0.000 2.357 319 H HA -0.076 4.481 4.556 0.002 0.000 0.301 319 H C 2.301 176.931 175.328 -1.164 0.000 1.082 319 H CA 1.457 57.071 56.048 -0.723 0.000 1.342 319 H CB -0.094 29.219 29.762 -0.750 0.000 1.389 319 H HN 0.267 nan 8.280 nan 0.000 0.511 320 L N 0.245 121.007 121.223 -0.769 0.000 2.042 320 L HA -0.227 4.114 4.340 0.002 0.000 0.210 320 L C 2.845 179.569 176.870 -0.243 0.000 1.076 320 L CA 0.895 55.409 54.840 -0.544 0.000 0.749 320 L CB -0.472 41.425 42.059 -0.269 0.000 0.893 320 L HN 0.357 nan 8.230 nan 0.000 0.432 321 A N 0.084 122.784 122.820 -0.199 0.000 1.883 321 A HA -0.271 4.050 4.320 0.002 0.000 0.217 321 A C 2.548 180.091 177.584 -0.069 0.000 1.186 321 A CA 2.255 54.233 52.037 -0.099 0.000 0.624 321 A CB -0.876 18.069 19.000 -0.092 0.000 0.822 321 A HN 0.541 nan 8.150 nan 0.000 0.444 322 S N -1.427 114.202 115.700 -0.119 0.000 2.382 322 S HA -0.203 4.268 4.470 0.002 0.000 0.228 322 S C 1.736 176.391 174.600 0.091 0.000 1.027 322 S CA 1.416 59.598 58.200 -0.030 0.000 0.991 322 S CB -0.694 62.503 63.200 -0.004 0.000 0.823 322 S HN 0.666 nan 8.310 nan 0.000 0.469 323 W N 2.154 123.449 121.300 -0.007 0.000 2.465 323 W HA 0.260 4.921 4.660 0.002 0.000 0.268 323 W C 2.186 178.703 176.519 -0.004 0.000 1.242 323 W CA 0.000 57.348 57.345 0.004 0.000 1.248 323 W CB -0.761 28.774 29.460 0.125 0.000 1.118 323 W HN 0.429 nan 8.180 nan 0.000 0.587 324 K N -0.607 119.908 120.400 0.193 0.000 2.209 324 K HA -0.105 4.216 4.320 0.002 0.000 0.204 324 K C 1.779 178.417 176.600 0.064 0.000 1.048 324 K CA 1.725 58.078 56.287 0.110 0.000 0.940 324 K CB -0.154 32.385 32.500 0.065 0.000 0.729 324 K HN 0.006 nan 8.250 nan 0.000 0.451 325 T N 0.583 115.159 114.554 0.037 0.000 3.046 325 T HA 0.134 4.485 4.350 0.002 0.000 0.242 325 T C 1.753 176.416 174.700 -0.062 0.000 1.018 325 T CA 0.233 62.330 62.100 -0.006 0.000 1.131 325 T CB 0.151 69.011 68.868 -0.014 0.000 0.904 325 T HN 0.018 nan 8.240 nan 0.000 0.459 326 L N -0.328 120.807 121.223 -0.147 0.000 2.044 326 L HA 0.066 4.407 4.340 0.002 0.000 0.205 326 L C 0.308 176.883 176.870 -0.491 0.000 1.075 326 L CA 1.136 55.709 54.840 -0.444 0.000 0.747 326 L CB -0.107 41.473 42.059 -0.798 0.000 0.903 326 L HN 0.296 nan 8.230 nan 0.000 0.435 327 Y N -1.215 119.114 120.300 0.048 0.000 2.470 327 Y HA 0.276 4.827 4.550 0.002 0.000 0.352 327 Y C -1.761 174.143 175.900 0.007 0.000 0.967 327 Y CA -3.048 55.036 58.100 -0.026 0.000 1.121 327 Y CB -0.468 37.897 38.460 -0.157 0.000 1.149 327 Y HN -0.039 nan 8.280 nan 0.000 0.641 328 P HA -0.161 nan 4.420 nan 0.000 0.217 328 P C 0.997 178.340 177.300 0.073 0.000 1.150 328 P CA 1.577 64.731 63.100 0.089 0.000 0.832 328 P CB 0.631 32.364 31.700 0.054 0.000 0.787 329 K N 0.015 120.450 120.400 0.059 0.000 2.025 329 K HA -0.027 4.294 4.320 0.002 0.000 0.207 329 K C 2.404 179.014 176.600 0.017 0.000 1.049 329 K CA 1.424 57.729 56.287 0.029 0.000 0.933 329 K CB -0.655 31.854 32.500 0.014 0.000 0.714 329 K HN 0.003 nan 8.250 nan 0.000 0.438 330 A N 1.655 124.481 122.820 0.009 0.000 1.902 330 A HA -0.143 4.178 4.320 0.002 0.000 0.217 330 A C 2.400 179.991 177.584 0.011 0.000 1.181 330 A CA 1.916 53.932 52.037 -0.035 0.000 0.623 330 A CB -0.795 18.127 19.000 -0.131 0.000 0.818 330 A HN 0.338 nan 8.150 nan 0.000 0.443 331 A N -0.432 122.436 122.820 0.080 0.000 1.908 331 A HA -0.196 4.125 4.320 0.002 0.000 0.218 331 A C 2.133 179.768 177.584 0.084 0.000 1.181 331 A CA 1.929 54.048 52.037 0.137 0.000 0.627 331 A CB -0.454 18.665 19.000 0.198 0.000 0.818 331 A HN 0.525 nan 8.150 nan 0.000 0.445 332 K N -1.188 119.246 120.400 0.056 0.000 2.147 332 K HA -0.004 4.317 4.320 0.002 0.000 0.205 332 K C 1.734 178.347 176.600 0.021 0.000 1.049 332 K CA 1.502 57.810 56.287 0.034 0.000 0.936 332 K CB -0.195 32.321 32.500 0.027 0.000 0.722 332 K HN 0.529 nan 8.250 nan 0.000 0.446 333 M N 0.640 120.248 119.600 0.013 0.000 2.618 333 M HA -0.006 4.475 4.480 0.002 0.000 0.240 333 M C 1.462 177.762 176.300 0.000 0.000 1.123 333 M CA 0.485 55.784 55.300 -0.001 0.000 1.060 333 M CB 0.166 32.755 32.600 -0.018 0.000 1.535 333 M HN 0.094 nan 8.290 nan 0.000 0.507 334 L N 0.024 121.257 121.223 0.017 0.000 2.141 334 L HA -0.063 4.278 4.340 0.002 0.000 0.209 334 L C 0.740 177.620 176.870 0.016 0.000 1.094 334 L CA 0.446 55.301 54.840 0.025 0.000 0.763 334 L CB -0.090 42.008 42.059 0.065 0.000 0.908 334 L HN 0.210 nan 8.230 nan 0.000 0.437 335 I N 0.010 120.586 120.570 0.009 0.000 2.297 335 I HA 0.045 4.216 4.170 0.002 0.000 0.291 335 I C 1.338 177.456 176.117 0.002 0.000 1.033 335 I CA 0.262 61.562 61.300 -0.000 0.000 1.253 335 I CB 0.843 38.832 38.000 -0.019 0.000 1.396 335 I HN 0.005 nan 8.210 nan 0.000 0.476 336 T N 5.953 120.510 114.554 0.004 0.000 2.812 336 T HA -0.047 4.305 4.350 0.002 0.000 0.264 336 T C 0.744 175.448 174.700 0.008 0.000 1.042 336 T CA 1.146 63.249 62.100 0.004 0.000 1.140 336 T CB 0.151 69.021 68.868 0.004 0.000 0.870 336 T HN 0.727 nan 8.240 nan 0.000 0.445 337 K N -0.589 119.818 120.400 0.011 0.000 2.642 337 K HA 0.422 4.744 4.320 0.002 0.000 0.290 337 K C -1.984 174.629 176.600 0.022 0.000 1.006 337 K CA -0.890 55.406 56.287 0.015 0.000 0.869 337 K CB 1.260 33.769 32.500 0.015 0.000 1.499 337 K HN -0.219 nan 8.250 nan 0.000 0.403 338 T N 1.355 115.928 114.554 0.030 0.000 2.807 338 T HA 0.470 4.821 4.350 0.002 0.000 0.279 338 T C -1.159 173.565 174.700 0.040 0.000 0.993 338 T CA -0.659 61.470 62.100 0.050 0.000 0.970 338 T CB 1.445 70.357 68.868 0.073 0.000 0.950 338 T HN 0.350 nan 8.240 nan 0.000 0.441 339 V N 2.796 122.731 119.914 0.033 0.000 2.459 339 V HA 0.503 4.624 4.120 0.002 0.000 0.295 339 V C 0.503 176.582 176.094 -0.025 0.000 1.029 339 V CA -0.812 61.489 62.300 0.002 0.000 0.874 339 V CB 1.926 33.743 31.823 -0.010 0.000 0.985 339 V HN 0.952 nan 8.190 nan 0.000 0.438 340 S N 3.215 118.890 115.700 -0.042 0.000 2.562 340 S HA 0.137 4.608 4.470 0.002 0.000 0.281 340 S C 1.102 175.597 174.600 -0.174 0.000 1.333 340 S CA -0.355 57.794 58.200 -0.085 0.000 1.052 340 S CB 0.428 63.593 63.200 -0.058 0.000 0.884 340 S HN 0.650 nan 8.310 nan 0.000 0.506 341 I N 4.449 124.830 120.570 -0.315 0.000 2.567 341 I HA -0.098 4.073 4.170 0.002 0.000 0.257 341 I C 1.503 177.437 176.117 -0.304 0.000 1.184 341 I CA 1.514 62.517 61.300 -0.496 0.000 1.451 341 I CB -0.315 37.067 38.000 -1.029 0.000 1.089 341 I HN 0.641 nan 8.210 nan 0.000 0.441 342 N N 0.289 118.874 118.700 -0.192 0.000 2.424 342 N HA -0.026 4.715 4.740 0.002 0.000 0.178 342 N C -0.046 175.412 175.510 -0.087 0.000 1.060 342 N CA 0.420 53.399 53.050 -0.118 0.000 0.901 342 N CB -0.148 38.295 38.487 -0.075 0.000 0.979 342 N HN 0.318 nan 8.380 nan 0.000 0.451 343 D N 0.983 121.331 120.400 -0.087 0.000 2.517 343 D HA 0.026 4.667 4.640 0.002 0.000 0.220 343 D C 1.125 177.388 176.300 -0.062 0.000 1.158 343 D CA 0.042 54.007 54.000 -0.060 0.000 0.992 343 D CB 0.519 41.291 40.800 -0.046 0.000 1.058 343 D HN 0.244 nan 8.370 nan 0.000 0.516 344 E N 2.131 122.297 120.200 -0.058 0.000 2.077 344 E HA -0.239 4.113 4.350 0.002 0.000 0.193 344 E C 1.747 178.323 176.600 -0.040 0.000 0.989 344 E CA 1.008 57.374 56.400 -0.056 0.000 0.800 344 E CB 0.301 29.972 29.700 -0.050 0.000 0.746 344 E HN 0.256 nan 8.360 nan 0.000 0.452 345 K N 0.692 121.073 120.400 -0.031 0.000 2.026 345 K HA -0.250 4.071 4.320 0.002 0.000 0.208 345 K C 2.175 178.763 176.600 -0.019 0.000 1.048 345 K CA 1.802 58.076 56.287 -0.021 0.000 0.929 345 K CB -0.128 32.362 32.500 -0.016 0.000 0.713 345 K HN 0.097 nan 8.250 nan 0.000 0.439 346 E N 0.359 120.547 120.200 -0.021 0.000 2.077 346 E HA -0.206 4.145 4.350 0.002 0.000 0.193 346 E C 2.094 178.682 176.600 -0.020 0.000 0.989 346 E CA 1.007 57.397 56.400 -0.017 0.000 0.800 346 E CB -0.108 29.582 29.700 -0.016 0.000 0.746 346 E HN 0.299 nan 8.360 nan 0.000 0.452 347 L N 0.831 122.033 121.223 -0.035 0.000 2.012 347 L HA -0.184 4.157 4.340 0.002 0.000 0.210 347 L C 2.136 178.991 176.870 -0.025 0.000 1.073 347 L CA 1.661 56.476 54.840 -0.042 0.000 0.748 347 L CB -0.427 41.586 42.059 -0.077 0.000 0.891 347 L HN 0.256 nan 8.230 nan 0.000 0.431 348 L N -0.687 120.521 121.223 -0.024 0.000 2.083 348 L HA -0.234 4.107 4.340 0.002 0.000 0.209 348 L C 2.605 179.473 176.870 -0.003 0.000 1.083 348 L CA 1.593 56.425 54.840 -0.013 0.000 0.752 348 L CB -0.625 41.425 42.059 -0.016 0.000 0.899 348 L HN 0.298 nan 8.230 nan 0.000 0.433 349 K N 0.668 121.066 120.400 -0.003 0.000 2.009 349 K HA -0.193 4.128 4.320 0.002 0.000 0.210 349 K C 1.906 178.512 176.600 0.010 0.000 1.049 349 K CA 2.200 58.489 56.287 0.004 0.000 0.929 349 K CB -0.427 32.075 32.500 0.003 0.000 0.714 349 K HN 0.263 nan 8.250 nan 0.000 0.440 350 V N -0.960 118.959 119.914 0.008 0.000 2.548 350 V HA -0.082 4.039 4.120 0.002 0.000 0.249 350 V C 2.110 178.218 176.094 0.023 0.000 1.055 350 V CA 1.468 63.778 62.300 0.016 0.000 1.065 350 V CB -0.650 31.182 31.823 0.015 0.000 0.681 350 V HN 0.250 nan 8.190 nan 0.000 0.462 351 L N -0.243 120.991 121.223 0.018 0.000 2.141 351 L HA -0.040 4.302 4.340 0.002 0.000 0.209 351 L C 3.036 179.923 176.870 0.029 0.000 1.094 351 L CA 1.772 56.627 54.840 0.026 0.000 0.763 351 L CB -0.437 41.634 42.059 0.020 0.000 0.908 351 L HN 0.245 nan 8.230 nan 0.000 0.437 352 R N -0.806 119.708 120.500 0.023 0.000 2.127 352 R HA 0.094 4.435 4.340 0.002 0.000 0.217 352 R C 0.449 176.767 176.300 0.029 0.000 1.074 352 R CA 0.483 56.597 56.100 0.024 0.000 0.991 352 R CB 0.283 30.593 30.300 0.017 0.000 0.895 352 R HN 0.231 nan 8.270 nan 0.000 0.450 353 E N 0.333 120.552 120.200 0.030 0.000 2.352 353 E HA 0.165 4.516 4.350 0.002 0.000 0.280 353 E C -1.560 175.064 176.600 0.039 0.000 0.930 353 E CA -0.639 55.783 56.400 0.035 0.000 0.765 353 E CB 1.795 31.514 29.700 0.032 0.000 1.219 353 E HN -0.167 nan 8.360 nan 0.000 0.434 354 K N 2.804 123.231 120.400 0.046 0.000 2.270 354 K HA 0.115 4.436 4.320 0.002 0.000 0.276 354 K C -0.567 176.063 176.600 0.051 0.000 1.023 354 K CA -0.208 56.107 56.287 0.047 0.000 0.955 354 K CB 0.648 33.179 32.500 0.052 0.000 0.975 354 K HN 0.508 nan 8.250 nan 0.000 0.471 355 E N 2.264 122.492 120.200 0.047 0.000 2.277 355 E HA 0.053 4.404 4.350 0.002 0.000 0.274 355 E C -0.649 175.996 176.600 0.076 0.000 1.022 355 E CA -0.815 55.623 56.400 0.062 0.000 0.853 355 E CB 0.764 30.493 29.700 0.049 0.000 1.086 355 E HN 0.512 nan 8.360 nan 0.000 0.397 356 H N 1.183 120.262 119.070 0.015 0.000 3.064 356 H HA 0.123 4.680 4.556 0.002 0.000 0.329 356 H C 1.369 176.704 175.328 0.011 0.000 1.020 356 H CA 2.218 58.275 56.048 0.014 0.000 1.402 356 H CB 0.387 30.155 29.762 0.009 0.000 1.379 356 H HN 0.856 nan 8.280 nan 0.000 0.594 357 G N 3.220 111.739 108.800 -0.469 0.000 2.179 357 G HA2 -0.326 3.635 3.960 0.002 0.000 0.260 357 G HA3 -0.326 3.635 3.960 0.002 0.000 0.260 357 G C 0.442 175.266 174.900 -0.126 0.000 0.977 357 G CA 0.312 45.232 45.100 -0.300 0.000 0.641 357 G HN 0.823 nan 8.290 nan 0.000 0.533 358 E N 0.396 120.550 120.200 -0.077 0.000 2.452 358 E HA 0.282 4.633 4.350 0.002 0.000 0.261 358 E C 1.141 177.726 176.600 -0.025 0.000 0.987 358 E CA -0.226 56.157 56.400 -0.028 0.000 0.926 358 E CB 0.127 29.826 29.700 -0.002 0.000 0.934 358 E HN 0.175 nan 8.360 nan 0.000 0.452 359 I N 2.657 123.220 120.570 -0.011 0.000 3.578 359 I HA 0.127 4.298 4.170 0.002 0.000 0.238 359 I C 0.384 176.511 176.117 0.017 0.000 1.080 359 I CA 0.575 61.874 61.300 -0.001 0.000 1.538 359 I CB -0.677 37.319 38.000 -0.006 0.000 1.477 359 I HN 0.376 nan 8.210 nan 0.000 0.464 360 K N 1.224 121.634 120.400 0.017 0.000 2.507 360 K HA 0.482 4.803 4.320 0.002 0.000 0.251 360 K C -1.319 175.294 176.600 0.023 0.000 0.943 360 K CA -0.247 56.056 56.287 0.025 0.000 0.794 360 K CB 1.317 33.833 32.500 0.026 0.000 1.188 360 K HN -0.072 nan 8.250 nan 0.000 0.428 361 I N 3.790 124.378 120.570 0.030 0.000 2.353 361 I HA 0.434 4.605 4.170 0.002 0.000 0.293 361 I C 0.202 176.345 176.117 0.045 0.000 0.992 361 I CA -0.556 60.763 61.300 0.032 0.000 1.268 361 I CB 1.296 39.316 38.000 0.033 0.000 1.387 361 I HN 0.627 nan 8.210 nan 0.000 0.478 362 R N 6.134 126.665 120.500 0.051 0.000 2.589 362 R HA 0.698 5.040 4.340 0.002 0.000 0.293 362 R C -1.087 175.285 176.300 0.120 0.000 0.963 362 R CA -0.631 55.522 56.100 0.088 0.000 0.905 362 R CB 1.463 31.791 30.300 0.047 0.000 1.144 362 R HN 0.536 nan 8.270 nan 0.000 0.459 363 I N 4.914 125.590 120.570 0.176 0.000 2.336 363 I HA 0.244 4.415 4.170 0.002 0.000 0.292 363 I C -0.664 175.598 176.117 0.242 0.000 0.991 363 I CA -1.007 60.371 61.300 0.131 0.000 1.227 363 I CB 1.676 39.725 38.000 0.081 0.000 1.366 363 I HN 0.429 nan 8.210 nan 0.000 0.466 364 L N 7.026 128.326 121.223 0.128 0.000 2.282 364 L HA 0.479 4.820 4.340 0.002 0.000 0.288 364 L C -1.497 175.368 176.870 -0.008 0.000 1.033 364 L CA -0.108 54.830 54.840 0.162 0.000 0.807 364 L CB 0.691 42.849 42.059 0.165 0.000 1.209 364 L HN 0.403 nan 8.230 nan 0.000 0.423 365 W N 5.028 126.310 121.300 -0.031 0.000 2.332 365 W HA 0.544 5.204 4.660 0.000 0.000 0.306 365 W C 0.145 176.646 176.519 -0.031 0.000 1.149 365 W CA -0.233 57.104 57.345 -0.014 0.000 1.271 365 W CB 0.746 30.207 29.460 0.003 0.000 1.243 365 W HN 0.550 nan 8.180 nan 0.000 0.459 366 E N 0.000 120.274 120.200 0.124 0.000 2.725 366 E HA 0.000 4.351 4.350 0.002 0.000 0.291 366 E CA 0.000 56.450 56.400 0.083 0.000 0.976 366 E CB 0.000 29.720 29.700 0.033 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440