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 2b3z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEYYMKLAL DLAKQGEGQT ESNPLVGAVV VKDGQIVGMG AHLKYGEAHA DATA SEQUENCE EVHAIHMAGA HAEGADIYVT LEPCSHYGKT PPCAELIINS GIKRVFVAMR DATA SEQUENCE DPNPLVAGRG ISMMKEAGIE VREGILADQA ERLNEKFLHF MRTGLPYVTL DATA SEQUENCE KAAASLDGKI ATSTGDSKWI TSEAARQDAQ QYRKTHQSIL VGVGTVKADN DATA SEQUENCE PSLTCRLPNV TKQPVRVILD TVLSIPEDAK VICDQIAPTW IFTTARADEE DATA SEQUENCE KKKRLSAFGV NIFTLETERI QIPDVLKILA EEGIMSVYVE GGSAVHGSFV DATA SEQUENCE KEGCFQEIIF YFAPKLIGGT HAPSLISGEG FQSMKDVPLL QFTDITQIGR DATA SEQUENCE DIKLTAKPT 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 0.000 176.173 176.300 -0.212 0.000 1.140 1 M CA 0.000 55.189 55.300 -0.185 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 2 E N 1.453 121.585 120.200 -0.112 0.000 2.110 2 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 2 E C 1.390 177.916 176.600 -0.124 0.000 0.988 2 E CA 1.983 58.321 56.400 -0.104 0.000 0.804 2 E CB -0.117 29.517 29.700 -0.110 0.000 0.745 2 E HN 0.698 nan 8.360 nan 0.000 0.458 3 E N -0.713 119.433 120.200 -0.091 0.000 2.152 3 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 3 E C 1.798 178.313 176.600 -0.141 0.000 0.983 3 E CA 0.730 57.083 56.400 -0.078 0.000 0.818 3 E CB -0.302 29.374 29.700 -0.040 0.000 0.758 3 E HN 0.364 nan 8.360 nan 0.000 0.467 4 Y N 1.000 121.116 120.300 -0.306 0.000 2.181 4 Y HA -0.301 4.249 4.550 -0.000 0.000 0.288 4 Y C 1.812 177.493 175.900 -0.365 0.000 1.146 4 Y CA 1.592 59.473 58.100 -0.365 0.000 1.164 4 Y CB -0.267 37.874 38.460 -0.531 0.000 0.982 4 Y HN -0.055 nan 8.280 nan 0.000 0.515 5 Y N -1.203 118.838 120.300 -0.432 0.000 2.184 5 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 5 Y C 2.560 178.126 175.900 -0.557 0.000 1.129 5 Y CA 1.455 59.140 58.100 -0.692 0.000 1.144 5 Y CB -1.142 36.507 38.460 -1.353 0.000 0.995 5 Y HN 0.219 nan 8.280 nan 0.000 0.513 6 M N 0.735 120.176 119.600 -0.265 0.000 2.149 6 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 6 M C 2.036 178.282 176.300 -0.090 0.000 1.064 6 M CA 1.691 56.961 55.300 -0.049 0.000 1.102 6 M CB -0.371 32.260 32.600 0.052 0.000 1.369 6 M HN 0.010 nan 8.290 nan 0.000 0.408 7 K N -0.152 120.146 120.400 -0.169 0.000 2.097 7 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 7 K C 1.772 178.255 176.600 -0.194 0.000 1.050 7 K CA 1.287 57.473 56.287 -0.169 0.000 0.938 7 K CB -0.875 31.504 32.500 -0.202 0.000 0.718 7 K HN 0.372 nan 8.250 nan 0.000 0.442 8 L N 0.498 121.546 121.223 -0.290 0.000 2.017 8 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 8 L C 2.076 178.879 176.870 -0.113 0.000 1.073 8 L CA 2.246 56.946 54.840 -0.234 0.000 0.745 8 L CB -1.231 40.667 42.059 -0.268 0.000 0.894 8 L HN 0.211 nan 8.230 nan 0.000 0.432 9 A N -0.268 122.504 122.820 -0.079 0.000 1.892 9 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 9 A C 2.288 179.864 177.584 -0.013 0.000 1.188 9 A CA 2.326 54.357 52.037 -0.011 0.000 0.631 9 A CB -1.088 17.939 19.000 0.046 0.000 0.822 9 A HN 0.528 nan 8.150 nan 0.000 0.447 10 L N -0.546 120.661 121.223 -0.027 0.000 2.083 10 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 10 L C 2.003 178.853 176.870 -0.034 0.000 1.083 10 L CA 1.475 56.301 54.840 -0.024 0.000 0.752 10 L CB -0.612 41.431 42.059 -0.026 0.000 0.899 10 L HN 0.308 nan 8.230 nan 0.000 0.433 11 D N -0.153 120.216 120.400 -0.052 0.000 2.178 11 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 11 D C 2.388 178.664 176.300 -0.039 0.000 0.974 11 D CA 1.008 54.978 54.000 -0.050 0.000 0.841 11 D CB -0.013 40.746 40.800 -0.067 0.000 0.953 11 D HN 0.285 nan 8.370 nan 0.000 0.478 12 L N 0.566 121.770 121.223 -0.033 0.000 2.072 12 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 12 L C 2.499 179.362 176.870 -0.011 0.000 1.079 12 L CA 0.887 55.715 54.840 -0.020 0.000 0.752 12 L CB -0.325 41.729 42.059 -0.008 0.000 0.906 12 L HN -0.030 nan 8.230 nan 0.000 0.436 13 A N -0.295 122.522 122.820 -0.006 0.000 1.908 13 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 13 A C 2.248 179.821 177.584 -0.018 0.000 1.181 13 A CA 1.485 53.520 52.037 -0.002 0.000 0.627 13 A CB -0.370 18.627 19.000 -0.005 0.000 0.818 13 A HN 0.169 nan 8.150 nan 0.000 0.445 14 K N -0.330 120.054 120.400 -0.026 0.000 2.286 14 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 14 K C 1.776 178.353 176.600 -0.037 0.000 1.045 14 K CA 1.068 57.335 56.287 -0.034 0.000 0.935 14 K CB -0.210 32.269 32.500 -0.036 0.000 0.737 14 K HN 0.511 nan 8.250 nan 0.000 0.460 15 Q N -1.087 118.692 119.800 -0.034 0.000 2.436 15 Q HA -0.021 4.319 4.340 -0.000 0.000 0.209 15 Q C 1.793 177.767 176.000 -0.043 0.000 0.965 15 Q CA 0.976 56.757 55.803 -0.038 0.000 0.910 15 Q CB -0.191 28.525 28.738 -0.037 0.000 0.980 15 Q HN 0.379 nan 8.270 nan 0.000 0.491 16 G N 0.032 108.806 108.800 -0.043 0.000 2.986 16 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.213 16 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.213 16 G C 0.246 175.108 174.900 -0.064 0.000 1.156 16 G CA -0.406 44.659 45.100 -0.058 0.000 0.763 16 G HN 0.282 nan 8.290 nan 0.000 0.547 17 E N 0.825 120.991 120.200 -0.056 0.000 2.820 17 E HA 0.216 4.566 4.350 -0.000 0.000 0.251 17 E C 1.270 177.834 176.600 -0.059 0.000 0.944 17 E CA 0.633 56.997 56.400 -0.060 0.000 0.955 17 E CB -0.233 29.432 29.700 -0.059 0.000 0.904 17 E HN 0.368 nan 8.360 nan 0.000 0.513 18 G N 4.080 112.844 108.800 -0.060 0.000 2.225 18 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 18 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 18 G C 0.322 175.192 174.900 -0.049 0.000 1.060 18 G CA 0.544 45.612 45.100 -0.054 0.000 0.833 18 G HN 0.671 nan 8.290 nan 0.000 0.498 19 Q N -1.652 118.117 119.800 -0.053 0.000 2.040 19 Q HA 0.142 4.482 4.340 -0.000 0.000 0.212 19 Q C 1.779 177.754 176.000 -0.043 0.000 0.766 19 Q CA 0.720 56.494 55.803 -0.049 0.000 0.967 19 Q CB 0.771 29.471 28.738 -0.063 0.000 1.202 19 Q HN 0.654 nan 8.270 nan 0.000 0.446 20 T N -2.496 112.034 114.554 -0.040 0.000 3.054 20 T HA 0.176 4.526 4.350 -0.000 0.000 0.255 20 T C 0.492 175.311 174.700 0.198 0.000 1.035 20 T CA -0.020 62.088 62.100 0.014 0.000 0.941 20 T CB 0.397 69.215 68.868 -0.083 0.000 1.026 20 T HN 0.064 nan 8.240 nan 0.000 0.533 21 E N 2.019 122.257 120.200 0.063 0.000 3.287 21 E HA -0.309 4.041 4.350 -0.000 0.000 0.405 21 E C 1.355 177.995 176.600 0.066 0.000 1.541 21 E CA 2.103 58.494 56.400 -0.014 0.000 1.405 21 E CB -1.954 27.578 29.700 -0.280 0.000 1.576 21 E HN 0.666 nan 8.360 nan 0.000 0.474 22 S N 1.866 117.656 115.700 0.151 0.000 2.593 22 S HA 0.038 4.508 4.470 -0.000 0.000 0.217 22 S C 0.655 175.430 174.600 0.291 0.000 0.966 22 S CA 0.037 58.359 58.200 0.204 0.000 0.914 22 S CB -0.086 63.238 63.200 0.207 0.000 0.776 22 S HN 0.256 nan 8.310 nan 0.000 0.523 23 N N 3.842 122.694 118.700 0.254 0.000 2.530 23 N HA 0.361 5.100 4.740 -0.000 0.000 0.277 23 N C -2.677 172.698 175.510 -0.225 0.000 1.168 23 N CA -1.583 51.508 53.050 0.069 0.000 0.979 23 N CB 0.427 39.033 38.487 0.200 0.000 1.141 23 N HN 0.259 nan 8.380 nan 0.000 0.459 24 P HA 0.139 nan 4.420 nan 0.000 0.274 24 P C -0.504 176.639 177.300 -0.260 0.000 1.231 24 P CA -0.495 62.143 63.100 -0.770 0.000 0.790 24 P CB 0.805 31.776 31.700 -1.214 0.000 0.951 25 L N 2.664 123.779 121.223 -0.181 0.000 2.380 25 L HA 0.305 4.645 4.340 -0.000 0.000 0.273 25 L C 0.406 177.241 176.870 -0.059 0.000 1.138 25 L CA -0.085 54.717 54.840 -0.064 0.000 0.832 25 L CB 0.575 42.600 42.059 -0.057 0.000 1.124 25 L HN 0.174 nan 8.230 nan 0.000 0.454 26 V N 1.705 121.616 119.914 -0.005 0.000 2.808 26 V HA 0.822 4.941 4.120 -0.000 0.000 0.308 26 V C 0.116 176.229 176.094 0.031 0.000 1.099 26 V CA -0.755 61.539 62.300 -0.011 0.000 0.920 26 V CB 2.019 33.803 31.823 -0.065 0.000 1.014 26 V HN 0.843 nan 8.190 nan 0.000 0.425 27 G N 1.888 110.707 108.800 0.031 0.000 2.482 27 G HA2 0.854 4.814 3.960 -0.000 0.000 0.317 27 G HA3 0.854 4.814 3.960 -0.000 0.000 0.317 27 G C -0.978 173.961 174.900 0.065 0.000 1.241 27 G CA -0.295 44.833 45.100 0.045 0.000 0.967 27 G HN 1.228 nan 8.290 nan 0.000 0.482 28 A N 0.410 123.277 122.820 0.077 0.000 2.422 28 A HA 0.801 5.121 4.320 -0.000 0.000 0.302 28 A C -0.695 176.947 177.584 0.098 0.000 1.041 28 A CA -0.528 51.568 52.037 0.099 0.000 0.708 28 A CB 1.886 20.940 19.000 0.091 0.000 1.257 28 A HN 2.153 nan 8.150 nan 0.000 0.414 29 V N 0.465 120.460 119.914 0.134 0.000 2.577 29 V HA 0.787 4.906 4.120 -0.000 0.000 0.303 29 V C -0.924 175.248 176.094 0.130 0.000 1.042 29 V CA -0.675 61.683 62.300 0.096 0.000 0.872 29 V CB 1.265 33.104 31.823 0.026 0.000 0.998 29 V HN 0.729 nan 8.190 nan 0.000 0.423 30 V N 5.844 125.795 119.914 0.060 0.000 2.333 30 V HA 0.500 4.620 4.120 -0.000 0.000 0.274 30 V C 0.125 176.209 176.094 -0.017 0.000 1.028 30 V CA -0.343 61.985 62.300 0.048 0.000 0.851 30 V CB 1.275 33.125 31.823 0.045 0.000 1.000 30 V HN 0.796 nan 8.190 nan 0.000 0.456 31 V N 5.503 125.403 119.914 -0.023 0.000 2.417 31 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 31 V C 0.568 176.656 176.094 -0.010 0.000 1.024 31 V CA -0.477 61.760 62.300 -0.106 0.000 0.861 31 V CB 1.569 33.215 31.823 -0.295 0.000 0.985 31 V HN 0.898 nan 8.190 nan 0.000 0.436 32 K N 2.395 122.791 120.400 -0.007 0.000 2.312 32 K HA 0.210 4.530 4.320 -0.000 0.000 0.230 32 K C 0.104 176.732 176.600 0.048 0.000 1.048 32 K CA 0.126 56.434 56.287 0.036 0.000 0.938 32 K CB 0.442 32.976 32.500 0.058 0.000 1.139 32 K HN 0.691 nan 8.250 nan 0.000 0.461 33 D N 0.227 120.653 120.400 0.042 0.000 3.133 33 D HA 0.188 4.828 4.640 -0.000 0.000 0.288 33 D C -0.081 176.251 176.300 0.053 0.000 1.346 33 D CA 0.302 54.333 54.000 0.051 0.000 0.934 33 D CB 0.851 41.680 40.800 0.048 0.000 1.042 33 D HN 0.771 nan 8.370 nan 0.000 0.506 34 G N 1.592 110.436 108.800 0.073 0.000 2.179 34 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 34 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 34 G C 0.256 175.212 174.900 0.093 0.000 0.977 34 G CA -0.099 45.065 45.100 0.106 0.000 0.641 34 G HN 0.434 nan 8.290 nan 0.000 0.533 35 Q N -0.369 119.452 119.800 0.034 0.000 2.316 35 Q HA 0.628 4.967 4.340 -0.000 0.000 0.264 35 Q C 0.171 176.145 176.000 -0.042 0.000 0.987 35 Q CA -0.934 54.871 55.803 0.004 0.000 0.852 35 Q CB 2.020 30.736 28.738 -0.036 0.000 1.287 35 Q HN 0.381 nan 8.270 nan 0.000 0.448 36 I N 3.203 123.763 120.570 -0.016 0.000 2.483 36 I HA -0.057 4.112 4.170 -0.000 0.000 0.291 36 I C 1.092 177.173 176.117 -0.061 0.000 1.112 36 I CA 0.053 61.328 61.300 -0.041 0.000 1.350 36 I CB 0.372 38.392 38.000 0.033 0.000 1.419 36 I HN 0.567 nan 8.210 nan 0.000 0.523 37 V N 2.814 122.682 119.914 -0.077 0.000 3.643 37 V HA 0.516 4.635 4.120 -0.000 0.000 0.280 37 V C 0.728 176.811 176.094 -0.018 0.000 1.351 37 V CA 0.184 62.425 62.300 -0.098 0.000 1.073 37 V CB 0.036 31.771 31.823 -0.147 0.000 0.863 37 V HN 0.744 nan 8.190 nan 0.000 0.436 38 G N 0.195 108.998 108.800 0.005 0.000 2.732 38 G HA2 0.705 4.665 3.960 -0.000 0.000 0.296 38 G HA3 0.705 4.665 3.960 -0.000 0.000 0.296 38 G C -1.501 173.424 174.900 0.042 0.000 1.448 38 G CA -0.808 44.316 45.100 0.041 0.000 0.911 38 G HN 0.110 nan 8.290 nan 0.000 0.528 39 M N 0.574 120.206 119.600 0.054 0.000 2.433 39 M HA 0.709 5.188 4.480 -0.000 0.000 0.290 39 M C -0.094 176.247 176.300 0.068 0.000 1.173 39 M CA -0.563 54.766 55.300 0.048 0.000 0.905 39 M CB 2.970 35.585 32.600 0.024 0.000 1.692 39 M HN 0.903 nan 8.290 nan 0.000 0.462 40 G N 1.009 109.856 108.800 0.078 0.000 2.718 40 G HA2 0.900 4.860 3.960 -0.000 0.000 0.295 40 G HA3 0.900 4.860 3.960 -0.000 0.000 0.295 40 G C -2.283 172.680 174.900 0.105 0.000 1.421 40 G CA -0.572 44.598 45.100 0.116 0.000 0.902 40 G HN 0.919 nan 8.290 nan 0.000 0.501 41 A N 0.324 123.220 122.820 0.127 0.000 2.587 41 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 41 A C -1.143 176.580 177.584 0.232 0.000 1.087 41 A CA -0.712 51.397 52.037 0.120 0.000 0.692 41 A CB 1.340 20.365 19.000 0.042 0.000 1.291 41 A HN 0.970 nan 8.150 nan 0.000 0.407 42 H N 2.022 121.132 119.070 0.067 0.000 2.846 42 H HA 0.439 4.995 4.556 -0.000 0.000 0.278 42 H C -0.115 175.243 175.328 0.050 0.000 1.117 42 H CA -0.303 55.791 56.048 0.077 0.000 1.406 42 H CB 0.495 30.249 29.762 -0.014 0.000 1.445 42 H HN 0.538 nan 8.280 nan 0.000 0.469 43 L N 3.809 125.019 121.223 -0.023 0.000 2.408 43 L HA 0.186 4.526 4.340 -0.000 0.000 0.215 43 L C 0.394 177.168 176.870 -0.159 0.000 1.081 43 L CA 0.447 55.229 54.840 -0.097 0.000 0.840 43 L CB 0.138 42.166 42.059 -0.050 0.000 1.002 43 L HN 0.356 nan 8.230 nan 0.000 0.468 44 K N -0.094 120.186 120.400 -0.199 0.000 2.427 44 K HA 0.272 4.592 4.320 -0.000 0.000 0.252 44 K C -1.362 175.161 176.600 -0.129 0.000 0.931 44 K CA -0.851 55.371 56.287 -0.109 0.000 0.793 44 K CB 2.271 34.777 32.500 0.010 0.000 1.211 44 K HN -0.234 nan 8.250 nan 0.000 0.426 45 Y N 0.911 121.136 120.300 -0.123 0.000 2.805 45 Y HA 0.042 4.592 4.550 -0.000 0.000 0.337 45 Y C 1.407 177.360 175.900 0.088 0.000 1.252 45 Y CA 2.198 60.290 58.100 -0.012 0.000 1.515 45 Y CB 0.351 38.817 38.460 0.010 0.000 1.305 45 Y HN 0.995 nan 8.280 nan 0.000 0.600 46 G N 3.579 112.064 108.800 -0.526 0.000 2.200 46 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 46 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 46 G C 0.063 174.959 174.900 -0.006 0.000 0.993 46 G CA 0.672 45.602 45.100 -0.283 0.000 0.701 46 G HN 0.674 nan 8.290 nan 0.000 0.524 47 E N -0.563 119.706 120.200 0.116 0.000 2.334 47 E HA 0.684 5.034 4.350 -0.000 0.000 0.256 47 E C 0.796 177.509 176.600 0.189 0.000 0.958 47 E CA -0.746 55.725 56.400 0.119 0.000 0.821 47 E CB 1.152 30.917 29.700 0.108 0.000 1.269 47 E HN 0.708 nan 8.360 nan 0.000 0.413 48 A N 0.946 123.789 122.820 0.038 0.000 2.632 48 A HA -0.111 4.209 4.320 -0.000 0.000 0.231 48 A C -0.442 177.184 177.584 0.069 0.000 1.027 48 A CA 0.940 52.897 52.037 -0.134 0.000 0.759 48 A CB -0.449 18.260 19.000 -0.485 0.000 0.939 48 A HN 0.533 nan 8.150 nan 0.000 0.505 49 H N 0.889 119.834 119.070 -0.209 0.000 2.508 49 H HA 0.370 4.926 4.556 -0.000 0.000 0.358 49 H C 1.610 176.888 175.328 -0.085 0.000 1.212 49 H CA -0.387 55.521 56.048 -0.232 0.000 1.356 49 H CB 1.146 30.749 29.762 -0.264 0.000 1.525 49 H HN 0.823 nan 8.280 nan 0.000 0.578 50 A N 2.149 125.051 122.820 0.138 0.000 1.917 50 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 50 A C 1.995 179.652 177.584 0.121 0.000 1.182 50 A CA 2.098 54.237 52.037 0.170 0.000 0.633 50 A CB -0.514 18.553 19.000 0.112 0.000 0.819 50 A HN 0.817 nan 8.150 nan 0.000 0.448 51 E N -0.422 119.820 120.200 0.071 0.000 2.110 51 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 51 E C 1.867 178.484 176.600 0.028 0.000 0.988 51 E CA 1.126 57.554 56.400 0.048 0.000 0.804 51 E CB -0.478 29.236 29.700 0.023 0.000 0.745 51 E HN 0.357 nan 8.360 nan 0.000 0.458 52 V N 0.642 120.538 119.914 -0.029 0.000 2.343 52 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 52 V C 1.799 177.873 176.094 -0.033 0.000 1.051 52 V CA 2.160 64.406 62.300 -0.089 0.000 1.036 52 V CB -0.534 31.154 31.823 -0.225 0.000 0.654 52 V HN 0.365 nan 8.190 nan 0.000 0.451 53 H N -0.197 118.907 119.070 0.056 0.000 2.326 53 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 53 H C 2.312 177.694 175.328 0.090 0.000 1.081 53 H CA 1.423 57.506 56.048 0.060 0.000 1.334 53 H CB -0.231 29.559 29.762 0.047 0.000 1.385 53 H HN 0.443 nan 8.280 nan 0.000 0.504 54 A N 1.155 124.096 122.820 0.203 0.000 1.908 54 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 54 A C 2.170 179.824 177.584 0.117 0.000 1.181 54 A CA 1.466 53.586 52.037 0.138 0.000 0.627 54 A CB -0.405 18.659 19.000 0.107 0.000 0.818 54 A HN 0.269 nan 8.150 nan 0.000 0.445 55 I N -0.497 120.134 120.570 0.101 0.000 2.202 55 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 55 I C 2.414 178.583 176.117 0.086 0.000 1.091 55 I CA 1.770 63.114 61.300 0.073 0.000 1.368 55 I CB -1.641 36.385 38.000 0.043 0.000 1.058 55 I HN 0.568 nan 8.210 nan 0.000 0.410 56 H N 1.195 120.289 119.070 0.040 0.000 2.319 56 H HA -0.206 4.349 4.556 -0.000 0.000 0.299 56 H C 2.231 177.593 175.328 0.057 0.000 1.092 56 H CA 2.025 58.099 56.048 0.042 0.000 1.302 56 H CB -0.181 29.610 29.762 0.048 0.000 1.373 56 H HN 0.234 nan 8.280 nan 0.000 0.497 57 M N 0.224 119.975 119.600 0.252 0.000 2.159 57 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 57 M C 2.428 178.775 176.300 0.078 0.000 1.063 57 M CA 1.676 57.084 55.300 0.180 0.000 1.110 57 M CB -0.200 32.497 32.600 0.162 0.000 1.374 57 M HN 0.348 nan 8.290 nan 0.000 0.411 58 A N 0.339 123.202 122.820 0.071 0.000 2.015 58 A HA 0.211 4.531 4.320 -0.000 0.000 0.219 58 A C 1.619 179.263 177.584 0.100 0.000 1.163 58 A CA 1.295 53.386 52.037 0.090 0.000 0.646 58 A CB -1.376 17.671 19.000 0.078 0.000 0.806 58 A HN 0.735 nan 8.150 nan 0.000 0.448 59 G N -1.085 107.706 108.800 -0.015 0.000 2.594 59 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.297 59 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.297 59 G C 1.394 176.255 174.900 -0.065 0.000 1.273 59 G CA 1.596 46.650 45.100 -0.076 0.000 0.974 59 G HN 1.530 nan 8.290 nan 0.000 0.552 60 A N -1.638 121.101 122.820 -0.136 0.000 1.986 60 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 60 A C 1.975 179.451 177.584 -0.180 0.000 1.171 60 A CA 2.419 54.346 52.037 -0.182 0.000 0.640 60 A CB -0.782 18.067 19.000 -0.252 0.000 0.811 60 A HN 0.807 nan 8.150 nan 0.000 0.451 61 H N -0.444 118.614 119.070 -0.021 0.000 2.489 61 H HA -0.050 4.505 4.556 -0.000 0.000 0.295 61 H C 2.456 177.779 175.328 -0.010 0.000 1.082 61 H CA 1.115 57.156 56.048 -0.011 0.000 1.295 61 H CB -0.441 29.317 29.762 -0.007 0.000 1.380 61 H HN 0.581 nan 8.280 nan 0.000 0.548 62 A N 1.417 124.286 122.820 0.082 0.000 1.948 62 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 62 A C 1.259 178.857 177.584 0.024 0.000 1.177 62 A CA 0.633 52.696 52.037 0.044 0.000 0.636 62 A CB -0.230 18.780 19.000 0.018 0.000 0.815 62 A HN 0.289 nan 8.150 nan 0.000 0.449 63 E N -0.623 119.581 120.200 0.007 0.000 2.606 63 E HA 0.203 4.553 4.350 -0.000 0.000 0.248 63 E C 1.240 177.846 176.600 0.010 0.000 1.005 63 E CA 0.969 57.367 56.400 -0.003 0.000 0.946 63 E CB -0.106 29.583 29.700 -0.020 0.000 0.928 63 E HN 0.736 nan 8.360 nan 0.000 0.494 64 G N 2.605 111.408 108.800 0.004 0.000 2.234 64 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 64 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 64 G C 0.583 175.493 174.900 0.017 0.000 0.987 64 G CA 0.341 45.447 45.100 0.009 0.000 0.625 64 G HN 0.811 nan 8.290 nan 0.000 0.532 65 A N -0.255 122.579 122.820 0.023 0.000 2.310 65 A HA 0.583 4.903 4.320 -0.000 0.000 0.260 65 A C 0.191 177.783 177.584 0.013 0.000 1.112 65 A CA 0.504 52.560 52.037 0.031 0.000 0.804 65 A CB 0.333 19.358 19.000 0.041 0.000 1.081 65 A HN 0.267 nan 8.150 nan 0.000 0.499 66 D N -0.751 119.669 120.400 0.034 0.000 2.299 66 D HA 0.615 5.255 4.640 -0.000 0.000 0.243 66 D C -0.863 175.445 176.300 0.013 0.000 0.982 66 D CA 0.122 54.132 54.000 0.017 0.000 0.924 66 D CB 2.007 42.902 40.800 0.158 0.000 1.238 66 D HN 0.463 nan 8.370 nan 0.000 0.484 67 I N 0.773 121.306 120.570 -0.063 0.000 2.656 67 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 67 I C -1.756 174.345 176.117 -0.026 0.000 1.144 67 I CA -0.749 60.565 61.300 0.023 0.000 1.038 67 I CB 1.363 39.375 38.000 0.019 0.000 1.244 67 I HN 0.178 nan 8.210 nan 0.000 0.420 68 Y N 6.017 126.401 120.300 0.140 0.000 2.335 68 Y HA 0.665 5.215 4.550 -0.000 0.000 0.338 68 Y C -0.405 175.551 175.900 0.095 0.000 0.977 68 Y CA -0.794 57.408 58.100 0.169 0.000 1.114 68 Y CB 1.912 40.451 38.460 0.133 0.000 1.182 68 Y HN 0.193 nan 8.280 nan 0.000 0.463 69 V N 0.942 120.979 119.914 0.205 0.000 2.709 69 V HA 0.281 4.401 4.120 -0.000 0.000 0.308 69 V C 0.495 176.657 176.094 0.112 0.000 1.062 69 V CA -0.842 61.531 62.300 0.121 0.000 0.901 69 V CB 1.671 33.534 31.823 0.067 0.000 1.003 69 V HN 0.876 nan 8.190 nan 0.000 0.425 70 T N 0.733 115.335 114.554 0.080 0.000 3.088 70 T HA 0.206 4.556 4.350 -0.000 0.000 0.259 70 T C 0.384 175.113 174.700 0.050 0.000 1.122 70 T CA 0.624 62.763 62.100 0.065 0.000 1.095 70 T CB 0.262 69.156 68.868 0.043 0.000 0.930 70 T HN 0.364 nan 8.240 nan 0.000 0.508 71 L N 1.172 122.416 121.223 0.035 0.000 2.445 71 L HA 0.470 4.810 4.340 -0.000 0.000 0.262 71 L C -0.672 176.211 176.870 0.022 0.000 0.974 71 L CA -0.621 54.236 54.840 0.028 0.000 0.822 71 L CB 2.393 44.452 42.059 0.001 0.000 1.339 71 L HN 0.217 nan 8.230 nan 0.000 0.409 72 E N 4.894 125.111 120.200 0.029 0.000 2.652 72 E HA 0.024 4.374 4.350 -0.000 0.000 0.255 72 E C -2.160 174.444 176.600 0.006 0.000 0.952 72 E CA -0.893 55.519 56.400 0.019 0.000 0.947 72 E CB 0.606 30.320 29.700 0.025 0.000 0.912 72 E HN 0.290 nan 8.360 nan 0.000 0.489 73 P HA -0.033 nan 4.420 nan 0.000 0.267 73 P C -0.413 176.879 177.300 -0.013 0.000 1.209 73 P CA -0.404 62.688 63.100 -0.012 0.000 0.763 73 P CB 0.125 31.811 31.700 -0.023 0.000 0.816 74 C N 1.986 121.289 119.300 0.004 0.000 2.608 74 C HA 0.185 4.645 4.460 -0.000 0.000 0.407 74 C C 1.285 176.222 174.990 -0.090 0.000 1.322 74 C CA 0.551 59.583 59.018 0.023 0.000 1.778 74 C CB -0.984 26.816 27.740 0.100 0.000 2.654 74 C HN 0.666 nan 8.230 nan 0.000 0.622 75 S N 0.114 115.768 115.700 -0.076 0.000 2.847 75 S HA 0.184 4.654 4.470 -0.000 0.000 0.254 75 S C 0.227 174.691 174.600 -0.227 0.000 1.039 75 S CA -0.287 57.814 58.200 -0.166 0.000 1.113 75 S CB -0.561 62.606 63.200 -0.054 0.000 1.092 75 S HN 1.078 nan 8.310 nan 0.000 0.620 76 H N -0.055 118.920 119.070 -0.158 0.000 2.482 76 H HA 0.471 5.027 4.556 -0.000 0.000 0.344 76 H C -1.552 173.645 175.328 -0.219 0.000 1.151 76 H CA -0.602 55.384 56.048 -0.103 0.000 1.300 76 H CB 0.422 30.180 29.762 -0.007 0.000 1.494 76 H HN 0.201 nan 8.280 nan 0.000 0.542 77 Y N 1.461 121.769 120.300 0.015 0.000 2.518 77 Y HA 0.375 4.925 4.550 -0.000 0.000 0.344 77 Y C 0.932 176.871 175.900 0.065 0.000 0.982 77 Y CA 0.091 58.176 58.100 -0.025 0.000 1.234 77 Y CB 1.207 39.664 38.460 -0.006 0.000 1.114 77 Y HN 0.901 nan 8.280 nan 0.000 0.515 78 G N 1.794 110.676 108.800 0.137 0.000 3.099 78 G HA2 0.121 4.081 3.960 -0.000 0.000 0.151 78 G HA3 0.121 4.081 3.960 -0.000 0.000 0.151 78 G C 0.759 175.709 174.900 0.083 0.000 1.265 78 G CA -0.585 44.611 45.100 0.160 0.000 0.981 78 G HN 0.480 nan 8.290 nan 0.000 0.601 79 K N -0.620 119.812 120.400 0.053 0.000 2.074 79 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 79 K C 1.098 177.700 176.600 0.004 0.000 1.048 79 K CA 1.804 58.107 56.287 0.026 0.000 0.926 79 K CB -0.412 32.096 32.500 0.013 0.000 0.713 79 K HN 0.565 nan 8.250 nan 0.000 0.444 80 T N -1.114 113.419 114.554 -0.035 0.000 2.942 80 T HA 0.465 4.815 4.350 -0.000 0.000 0.289 80 T C -2.775 171.872 174.700 -0.088 0.000 1.044 80 T CA -2.216 59.848 62.100 -0.060 0.000 1.023 80 T CB 1.924 70.728 68.868 -0.107 0.000 1.123 80 T HN -0.165 nan 8.240 nan 0.000 0.512 81 P HA 0.258 nan 4.420 nan 0.000 0.269 81 P C -2.322 174.822 177.300 -0.259 0.000 1.209 81 P CA -0.996 62.038 63.100 -0.110 0.000 0.776 81 P CB -0.271 31.405 31.700 -0.040 0.000 0.876 82 P HA 0.007 nan 4.420 nan 0.000 0.272 82 P C 0.305 177.444 177.300 -0.269 0.000 1.223 82 P CA -0.106 62.725 63.100 -0.449 0.000 0.784 82 P CB 0.662 31.986 31.700 -0.626 0.000 0.923 83 C N 1.940 121.126 119.300 -0.190 0.000 2.413 83 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 83 C C 2.996 177.927 174.990 -0.098 0.000 1.248 83 C CA 1.768 60.720 59.018 -0.109 0.000 1.742 83 C CB -1.942 25.778 27.740 -0.034 0.000 2.017 83 C HN 0.692 nan 8.230 nan 0.000 0.481 84 A N 0.302 123.056 122.820 -0.110 0.000 1.917 84 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 84 A C 1.998 179.531 177.584 -0.085 0.000 1.182 84 A CA 2.329 54.313 52.037 -0.089 0.000 0.633 84 A CB -0.572 18.375 19.000 -0.089 0.000 0.819 84 A HN 0.600 nan 8.150 nan 0.000 0.448 85 E N -0.646 119.484 120.200 -0.117 0.000 2.106 85 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 85 E C 1.858 178.424 176.600 -0.056 0.000 0.984 85 E CA 0.555 56.910 56.400 -0.075 0.000 0.806 85 E CB -0.213 29.434 29.700 -0.088 0.000 0.750 85 E HN 0.364 nan 8.360 nan 0.000 0.458 86 L N 0.611 121.789 121.223 -0.074 0.000 2.046 86 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 86 L C 2.115 178.961 176.870 -0.039 0.000 1.077 86 L CA 1.595 56.402 54.840 -0.055 0.000 0.747 86 L CB -0.845 41.174 42.059 -0.067 0.000 0.896 86 L HN 0.305 nan 8.230 nan 0.000 0.432 87 I N -0.741 119.803 120.570 -0.043 0.000 2.142 87 I HA -0.332 3.837 4.170 -0.000 0.000 0.240 87 I C 2.448 178.544 176.117 -0.034 0.000 1.078 87 I CA 0.800 62.078 61.300 -0.036 0.000 1.343 87 I CB -0.235 37.739 38.000 -0.043 0.000 1.046 87 I HN 0.143 nan 8.210 nan 0.000 0.405 88 I N 1.191 121.740 120.570 -0.036 0.000 2.087 88 I HA -0.346 3.824 4.170 -0.000 0.000 0.240 88 I C 2.179 178.283 176.117 -0.022 0.000 1.054 88 I CA 1.887 63.169 61.300 -0.028 0.000 1.311 88 I CB -1.722 36.266 38.000 -0.020 0.000 1.024 88 I HN 0.378 nan 8.210 nan 0.000 0.402 89 N N 1.000 119.689 118.700 -0.019 0.000 2.364 89 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 89 N C 1.906 177.405 175.510 -0.018 0.000 1.022 89 N CA 1.550 54.590 53.050 -0.015 0.000 0.883 89 N CB -0.294 38.185 38.487 -0.012 0.000 0.965 89 N HN 0.506 nan 8.380 nan 0.000 0.438 90 S N -0.874 114.814 115.700 -0.019 0.000 2.522 90 S HA 0.160 4.630 4.470 -0.000 0.000 0.227 90 S C 1.505 176.095 174.600 -0.017 0.000 0.986 90 S CA 0.798 58.988 58.200 -0.018 0.000 0.929 90 S CB 0.101 63.293 63.200 -0.013 0.000 0.769 90 S HN 0.414 nan 8.310 nan 0.000 0.529 91 G N 0.956 109.745 108.800 -0.019 0.000 2.176 91 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 91 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 91 G C 0.055 174.943 174.900 -0.021 0.000 0.986 91 G CA -0.107 44.982 45.100 -0.019 0.000 0.643 91 G HN 0.479 nan 8.290 nan 0.000 0.522 92 I N 0.616 121.171 120.570 -0.024 0.000 2.845 92 I HA 0.033 4.203 4.170 -0.000 0.000 0.296 92 I C 1.345 177.434 176.117 -0.048 0.000 1.216 92 I CA 0.838 62.119 61.300 -0.032 0.000 1.438 92 I CB 0.742 38.717 38.000 -0.042 0.000 1.342 92 I HN 0.014 nan 8.210 nan 0.000 0.577 93 K N 5.962 126.331 120.400 -0.053 0.000 2.348 93 K HA 0.233 4.553 4.320 -0.000 0.000 0.194 93 K C 0.331 176.864 176.600 -0.112 0.000 1.052 93 K CA 0.495 56.744 56.287 -0.064 0.000 1.004 93 K CB 0.541 33.017 32.500 -0.039 0.000 0.873 93 K HN 0.554 nan 8.250 nan 0.000 0.523 94 R N 0.362 120.768 120.500 -0.156 0.000 2.621 94 R HA 0.490 4.830 4.340 -0.000 0.000 0.284 94 R C -1.119 174.934 176.300 -0.411 0.000 0.998 94 R CA -0.637 55.279 56.100 -0.307 0.000 0.895 94 R CB 2.517 32.611 30.300 -0.343 0.000 1.195 94 R HN -0.263 nan 8.270 nan 0.000 0.450 95 V N 3.260 122.863 119.914 -0.517 0.000 2.540 95 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 95 V C -1.066 174.656 176.094 -0.620 0.000 1.035 95 V CA -0.735 61.302 62.300 -0.438 0.000 0.873 95 V CB 1.648 33.338 31.823 -0.222 0.000 0.992 95 V HN 0.543 nan 8.190 nan 0.000 0.428 96 F N 3.465 123.252 119.950 -0.272 0.000 2.375 96 F HA 0.600 5.127 4.527 -0.000 0.000 0.361 96 F C 0.005 175.776 175.800 -0.048 0.000 1.117 96 F CA -0.739 57.148 58.000 -0.188 0.000 1.037 96 F CB 1.808 40.597 39.000 -0.351 0.000 1.192 96 F HN 0.160 nan 8.300 nan 0.000 0.452 97 V N 3.881 123.866 119.914 0.118 0.000 2.384 97 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 97 V C 0.808 176.970 176.094 0.114 0.000 1.020 97 V CA -0.411 61.947 62.300 0.097 0.000 0.850 97 V CB 1.218 33.064 31.823 0.040 0.000 0.987 97 V HN 0.947 nan 8.190 nan 0.000 0.436 98 A N 5.881 128.770 122.820 0.116 0.000 1.877 98 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 98 A C 0.866 178.496 177.584 0.076 0.000 1.186 98 A CA 1.934 54.031 52.037 0.100 0.000 0.620 98 A CB -0.101 18.951 19.000 0.088 0.000 0.822 98 A HN 0.938 nan 8.150 nan 0.000 0.443 99 M N -3.404 116.236 119.600 0.066 0.000 2.578 99 M HA 0.567 5.047 4.480 -0.000 0.000 0.276 99 M C -1.089 175.243 176.300 0.053 0.000 1.245 99 M CA -0.863 54.472 55.300 0.058 0.000 0.871 99 M CB 1.596 34.233 32.600 0.062 0.000 1.722 99 M HN -0.014 nan 8.290 nan 0.000 0.473 100 R N 0.783 121.312 120.500 0.047 0.000 2.577 100 R HA 0.276 4.616 4.340 -0.000 0.000 0.269 100 R C -0.314 176.019 176.300 0.054 0.000 1.084 100 R CA -0.621 55.505 56.100 0.042 0.000 1.163 100 R CB 0.493 30.812 30.300 0.032 0.000 1.100 100 R HN 0.697 nan 8.270 nan 0.000 0.547 101 D N 1.912 122.344 120.400 0.053 0.000 2.472 101 D HA -0.033 4.607 4.640 -0.000 0.000 0.237 101 D C -1.313 175.022 176.300 0.059 0.000 1.141 101 D CA -1.012 53.031 54.000 0.072 0.000 0.875 101 D CB 1.083 41.921 40.800 0.063 0.000 1.192 101 D HN 0.286 nan 8.370 nan 0.000 0.450 102 P HA -0.094 nan 4.420 nan 0.000 0.224 102 P C 0.496 177.782 177.300 -0.024 0.000 1.157 102 P CA 0.140 63.250 63.100 0.016 0.000 0.799 102 P CB 0.247 31.943 31.700 -0.007 0.000 0.809 103 N N 1.329 120.020 118.700 -0.015 0.000 2.483 103 N HA 0.024 4.764 4.740 -0.000 0.000 0.264 103 N C -1.656 173.842 175.510 -0.020 0.000 1.197 103 N CA -1.332 51.697 53.050 -0.034 0.000 0.927 103 N CB 1.009 39.484 38.487 -0.020 0.000 1.065 103 N HN -0.088 nan 8.380 nan 0.000 0.461 104 P HA -0.078 nan 4.420 nan 0.000 0.221 104 P C 1.380 178.673 177.300 -0.011 0.000 1.150 104 P CA 0.389 63.476 63.100 -0.022 0.000 0.800 104 P CB 0.276 31.957 31.700 -0.032 0.000 0.787 105 L N -1.105 120.110 121.223 -0.012 0.000 2.291 105 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 105 L C 1.667 178.544 176.870 0.012 0.000 1.120 105 L CA 1.798 56.637 54.840 -0.002 0.000 0.799 105 L CB -0.733 41.323 42.059 -0.006 0.000 0.925 105 L HN -0.179 nan 8.230 nan 0.000 0.446 106 V N -0.348 119.575 119.914 0.014 0.000 2.922 106 V HA 0.330 4.450 4.120 -0.000 0.000 0.242 106 V C 1.492 177.603 176.094 0.027 0.000 1.094 106 V CA 0.277 62.594 62.300 0.030 0.000 1.106 106 V CB -0.813 31.036 31.823 0.042 0.000 0.799 106 V HN 0.398 nan 8.190 nan 0.000 0.474 107 A N 1.044 123.877 122.820 0.021 0.000 2.592 107 A HA 0.319 4.639 4.320 -0.000 0.000 0.250 107 A C 1.715 179.309 177.584 0.016 0.000 1.017 107 A CA 1.187 53.236 52.037 0.019 0.000 0.794 107 A CB -1.008 18.000 19.000 0.014 0.000 0.917 107 A HN 1.551 nan 8.150 nan 0.000 0.515 108 G N 1.892 110.701 108.800 0.015 0.000 2.253 108 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.251 108 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.251 108 G C 1.369 176.274 174.900 0.009 0.000 0.998 108 G CA 0.919 46.025 45.100 0.010 0.000 0.621 108 G HN 0.918 nan 8.290 nan 0.000 0.524 109 R N 0.826 121.335 120.500 0.014 0.000 2.080 109 R HA -0.056 4.284 4.340 -0.000 0.000 0.236 109 R C 2.862 179.165 176.300 0.005 0.000 1.137 109 R CA 2.538 58.648 56.100 0.017 0.000 0.943 109 R CB -0.962 29.355 30.300 0.029 0.000 0.846 109 R HN 0.506 nan 8.270 nan 0.000 0.431 110 G N 1.704 110.504 108.800 -0.000 0.000 2.421 110 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.216 110 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.216 110 G C 1.487 176.375 174.900 -0.021 0.000 1.171 110 G CA 0.639 45.727 45.100 -0.019 0.000 0.775 110 G HN 0.172 nan 8.290 nan 0.000 0.543 111 I N 2.496 123.057 120.570 -0.015 0.000 2.068 111 I HA -0.252 3.918 4.170 -0.000 0.000 0.238 111 I C 3.237 179.340 176.117 -0.023 0.000 1.046 111 I CA 2.124 63.411 61.300 -0.022 0.000 1.306 111 I CB -1.556 36.435 38.000 -0.015 0.000 1.023 111 I HN 0.385 nan 8.210 nan 0.000 0.399 112 S N 0.653 116.346 115.700 -0.013 0.000 2.383 112 S HA -0.276 4.194 4.470 -0.000 0.000 0.229 112 S C 2.107 176.701 174.600 -0.009 0.000 1.030 112 S CA 1.635 59.829 58.200 -0.010 0.000 1.002 112 S CB -0.897 62.302 63.200 -0.001 0.000 0.829 112 S HN 0.466 nan 8.310 nan 0.000 0.467 113 M N 0.710 120.306 119.600 -0.007 0.000 2.080 113 M HA -0.080 4.400 4.480 -0.000 0.000 0.260 113 M C 2.313 178.604 176.300 -0.015 0.000 1.068 113 M CA 1.858 57.156 55.300 -0.003 0.000 1.109 113 M CB -0.297 32.298 32.600 -0.008 0.000 1.342 113 M HN 0.372 nan 8.290 nan 0.000 0.405 114 M N -0.677 118.905 119.600 -0.029 0.000 2.156 114 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 114 M C 1.983 178.258 176.300 -0.042 0.000 1.067 114 M CA 1.523 56.799 55.300 -0.041 0.000 1.131 114 M CB -0.352 32.214 32.600 -0.056 0.000 1.368 114 M HN 0.137 nan 8.290 nan 0.000 0.416 115 K N 0.320 120.696 120.400 -0.041 0.000 2.063 115 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 115 K C 1.639 178.221 176.600 -0.029 0.000 1.048 115 K CA 1.302 57.565 56.287 -0.041 0.000 0.928 115 K CB -0.218 32.261 32.500 -0.035 0.000 0.713 115 K HN 0.108 nan 8.250 nan 0.000 0.442 116 E N -0.012 120.176 120.200 -0.020 0.000 2.533 116 E HA -0.079 4.271 4.350 -0.000 0.000 0.203 116 E C 0.632 177.225 176.600 -0.012 0.000 1.101 116 E CA 0.395 56.788 56.400 -0.012 0.000 0.894 116 E CB 0.130 29.828 29.700 -0.003 0.000 0.843 116 E HN 0.344 nan 8.360 nan 0.000 0.552 117 A N -1.813 120.996 122.820 -0.019 0.000 2.508 117 A HA 0.574 4.894 4.320 -0.000 0.000 0.250 117 A C 1.549 179.118 177.584 -0.024 0.000 1.208 117 A CA 0.468 52.494 52.037 -0.019 0.000 0.960 117 A CB 0.309 19.298 19.000 -0.019 0.000 1.099 117 A HN 0.297 nan 8.150 nan 0.000 0.542 118 G N -0.024 108.758 108.800 -0.029 0.000 2.376 118 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.208 118 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.208 118 G C 0.267 175.140 174.900 -0.046 0.000 1.032 118 G CA -0.175 44.906 45.100 -0.032 0.000 0.641 118 G HN 0.461 nan 8.290 nan 0.000 0.503 119 I N 2.370 122.907 120.570 -0.055 0.000 2.919 119 I HA 0.113 4.283 4.170 -0.000 0.000 0.303 119 I C 0.900 176.958 176.117 -0.098 0.000 1.221 119 I CA 0.592 61.844 61.300 -0.081 0.000 1.444 119 I CB 0.553 38.501 38.000 -0.086 0.000 1.331 119 I HN 0.343 nan 8.210 nan 0.000 0.572 120 E N 5.943 126.065 120.200 -0.131 0.000 2.283 120 E HA 0.400 4.750 4.350 -0.000 0.000 0.278 120 E C -1.427 175.037 176.600 -0.228 0.000 1.027 120 E CA -0.584 55.725 56.400 -0.152 0.000 0.843 120 E CB 1.302 30.912 29.700 -0.151 0.000 1.062 120 E HN 0.368 nan 8.360 nan 0.000 0.401 121 V N 6.103 125.904 119.914 -0.189 0.000 2.407 121 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 121 V C -0.203 175.791 176.094 -0.167 0.000 1.018 121 V CA -0.811 61.364 62.300 -0.207 0.000 0.842 121 V CB 1.397 33.145 31.823 -0.124 0.000 0.996 121 V HN 0.634 nan 8.190 nan 0.000 0.426 122 R N 3.581 123.948 120.500 -0.221 0.000 2.393 122 R HA 0.660 5.000 4.340 -0.000 0.000 0.310 122 R C -0.585 175.740 176.300 0.041 0.000 0.968 122 R CA -0.480 55.591 56.100 -0.048 0.000 0.867 122 R CB 2.464 32.799 30.300 0.059 0.000 1.124 122 R HN 0.734 nan 8.270 nan 0.000 0.450 123 E N -0.388 119.848 120.200 0.061 0.000 2.281 123 E HA 0.492 4.842 4.350 -0.000 0.000 0.262 123 E C 0.399 177.052 176.600 0.089 0.000 0.933 123 E CA -0.613 55.830 56.400 0.072 0.000 0.809 123 E CB 1.967 31.692 29.700 0.041 0.000 1.242 123 E HN 0.726 nan 8.360 nan 0.000 0.418 124 G N 0.745 109.597 108.800 0.086 0.000 2.234 124 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.235 124 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.235 124 G C 0.128 175.080 174.900 0.086 0.000 0.997 124 G CA -0.316 44.831 45.100 0.078 0.000 0.623 124 G HN 0.382 nan 8.290 nan 0.000 0.514 125 I N 2.336 122.975 120.570 0.116 0.000 2.769 125 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 125 I C 1.682 177.850 176.117 0.085 0.000 1.173 125 I CA 0.913 62.278 61.300 0.109 0.000 1.389 125 I CB 0.051 38.144 38.000 0.155 0.000 1.404 125 I HN 0.420 nan 8.210 nan 0.000 0.544 126 L N 4.646 125.904 121.223 0.057 0.000 3.865 126 L HA -0.351 3.989 4.340 -0.000 0.000 0.408 126 L C 1.822 178.719 176.870 0.045 0.000 1.209 126 L CA 0.352 55.217 54.840 0.041 0.000 0.940 126 L CB -1.919 40.158 42.059 0.030 0.000 1.971 126 L HN 0.816 nan 8.230 nan 0.000 0.899 127 A N -0.251 122.599 122.820 0.051 0.000 1.903 127 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 127 A C 1.690 179.301 177.584 0.044 0.000 1.191 127 A CA 2.461 54.528 52.037 0.050 0.000 0.638 127 A CB -0.272 18.758 19.000 0.050 0.000 0.823 127 A HN 0.588 nan 8.150 nan 0.000 0.451 128 D N -0.613 119.810 120.400 0.038 0.000 2.116 128 D HA -0.186 4.453 4.640 -0.000 0.000 0.193 128 D C 2.304 178.623 176.300 0.033 0.000 0.998 128 D CA 1.836 55.858 54.000 0.036 0.000 0.836 128 D CB -0.291 40.528 40.800 0.031 0.000 0.951 128 D HN 0.670 nan 8.370 nan 0.000 0.449 129 Q N -0.168 119.649 119.800 0.027 0.000 2.079 129 Q HA -0.019 4.321 4.340 -0.000 0.000 0.200 129 Q C 2.256 178.270 176.000 0.023 0.000 0.974 129 Q CA 1.212 57.027 55.803 0.019 0.000 0.840 129 Q CB -0.142 28.602 28.738 0.010 0.000 0.898 129 Q HN 0.263 nan 8.270 nan 0.000 0.430 130 A N 1.018 123.857 122.820 0.032 0.000 1.972 130 A HA -0.246 4.073 4.320 -0.000 0.000 0.219 130 A C 1.901 179.513 177.584 0.046 0.000 1.169 130 A CA 1.700 53.760 52.037 0.038 0.000 0.635 130 A CB -0.333 18.697 19.000 0.050 0.000 0.810 130 A HN 0.291 nan 8.150 nan 0.000 0.446 131 E N -0.141 120.089 120.200 0.050 0.000 2.028 131 E HA -0.113 4.236 4.350 -0.000 0.000 0.190 131 E C 2.255 178.887 176.600 0.053 0.000 0.984 131 E CA 1.018 57.455 56.400 0.061 0.000 0.800 131 E CB -0.094 29.641 29.700 0.059 0.000 0.758 131 E HN 0.404 nan 8.360 nan 0.000 0.448 132 R N 0.251 120.773 120.500 0.036 0.000 2.120 132 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 132 R C 2.392 178.695 176.300 0.004 0.000 1.123 132 R CA 0.813 56.925 56.100 0.020 0.000 0.975 132 R CB -0.987 29.323 30.300 0.017 0.000 0.866 132 R HN 0.265 nan 8.270 nan 0.000 0.446 133 L N 1.554 122.783 121.223 0.009 0.000 1.990 133 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 133 L C 0.350 177.217 176.870 -0.006 0.000 1.072 133 L CA 2.055 56.893 54.840 -0.004 0.000 0.755 133 L CB -0.441 41.618 42.059 -0.000 0.000 0.889 133 L HN 0.149 nan 8.230 nan 0.000 0.432 134 N N -0.978 117.742 118.700 0.033 0.000 2.401 134 N HA 0.054 4.793 4.740 -0.000 0.000 0.264 134 N C 0.951 176.535 175.510 0.124 0.000 1.238 134 N CA 0.082 53.181 53.050 0.081 0.000 0.889 134 N CB 0.301 38.869 38.487 0.135 0.000 1.196 134 N HN 0.370 nan 8.380 nan 0.000 0.511 135 E N 1.591 121.808 120.200 0.027 0.000 2.108 135 E HA -0.320 4.030 4.350 -0.000 0.000 0.203 135 E C 1.078 177.655 176.600 -0.037 0.000 1.022 135 E CA 1.536 57.934 56.400 -0.002 0.000 0.823 135 E CB 0.223 29.871 29.700 -0.086 0.000 0.744 135 E HN 0.373 nan 8.360 nan 0.000 0.456 136 K N -0.420 119.870 120.400 -0.183 0.000 2.007 136 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 136 K C 2.107 178.807 176.600 0.166 0.000 1.047 136 K CA 1.334 57.519 56.287 -0.169 0.000 0.937 136 K CB -0.409 31.903 32.500 -0.313 0.000 0.718 136 K HN 0.160 nan 8.250 nan 0.000 0.438 137 F N 1.873 121.848 119.950 0.042 0.000 2.126 137 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 137 F C 1.740 177.670 175.800 0.216 0.000 1.096 137 F CA 1.109 59.192 58.000 0.139 0.000 1.255 137 F CB -0.104 38.943 39.000 0.079 0.000 0.997 137 F HN -0.124 nan 8.300 nan 0.000 0.479 138 L N 0.507 121.863 121.223 0.223 0.000 2.012 138 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 138 L C 2.521 179.423 176.870 0.052 0.000 1.073 138 L CA 2.379 57.280 54.840 0.102 0.000 0.748 138 L CB -1.924 40.241 42.059 0.177 0.000 0.891 138 L HN 0.381 nan 8.230 nan 0.000 0.431 139 H N -1.509 117.617 119.070 0.093 0.000 2.353 139 H HA -0.254 4.301 4.556 -0.000 0.000 0.300 139 H C 2.149 177.538 175.328 0.102 0.000 1.090 139 H CA 1.858 57.982 56.048 0.126 0.000 1.327 139 H CB -0.218 29.713 29.762 0.282 0.000 1.383 139 H HN 0.220 nan 8.280 nan 0.000 0.508 140 F N 0.303 120.286 119.950 0.055 0.000 2.134 140 F HA -0.207 4.319 4.527 -0.000 0.000 0.299 140 F C 1.951 177.637 175.800 -0.190 0.000 1.097 140 F CA 1.414 59.397 58.000 -0.030 0.000 1.264 140 F CB -0.215 38.781 39.000 -0.006 0.000 1.001 140 F HN 0.193 nan 8.300 nan 0.000 0.479 141 M N 0.070 119.454 119.600 -0.361 0.000 2.200 141 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 141 M C 2.192 178.284 176.300 -0.347 0.000 1.066 141 M CA 1.447 56.460 55.300 -0.478 0.000 1.127 141 M CB -1.109 31.183 32.600 -0.513 0.000 1.379 141 M HN 0.162 nan 8.290 nan 0.000 0.420 142 R N -0.464 119.872 120.500 -0.273 0.000 2.193 142 R HA -0.042 4.298 4.340 -0.000 0.000 0.213 142 R C 1.943 178.090 176.300 -0.254 0.000 1.055 142 R CA 1.699 57.667 56.100 -0.221 0.000 0.995 142 R CB -0.111 30.091 30.300 -0.164 0.000 0.893 142 R HN 0.529 nan 8.270 nan 0.000 0.459 143 T N -5.505 108.845 114.554 -0.340 0.000 2.958 143 T HA 0.222 4.572 4.350 -0.000 0.000 0.256 143 T C 1.332 175.875 174.700 -0.261 0.000 0.983 143 T CA 0.430 62.352 62.100 -0.296 0.000 0.924 143 T CB 1.156 69.796 68.868 -0.381 0.000 1.136 143 T HN 0.252 nan 8.240 nan 0.000 0.506 144 G N 1.484 110.060 108.800 -0.372 0.000 2.148 144 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.254 144 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.254 144 G C -0.183 174.592 174.900 -0.207 0.000 0.981 144 G CA 0.410 45.266 45.100 -0.407 0.000 0.670 144 G HN 0.663 nan 8.290 nan 0.000 0.528 145 L N 0.190 121.381 121.223 -0.052 0.000 2.354 145 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 145 L C -2.200 174.940 176.870 0.450 0.000 1.005 145 L CA -2.644 52.306 54.840 0.183 0.000 0.819 145 L CB 2.348 44.494 42.059 0.145 0.000 1.311 145 L HN -0.164 nan 8.230 nan 0.000 0.423 146 P HA -0.031 nan 4.420 nan 0.000 0.269 146 P C -1.310 176.240 177.300 0.416 0.000 1.215 146 P CA -0.062 63.307 63.100 0.449 0.000 0.780 146 P CB 0.275 32.149 31.700 0.290 0.000 0.898 147 Y N 2.370 122.806 120.300 0.227 0.000 2.436 147 Y HA 0.300 4.850 4.550 -0.000 0.000 0.336 147 Y C -0.558 175.397 175.900 0.092 0.000 1.049 147 Y CA 0.011 58.112 58.100 0.002 0.000 1.294 147 Y CB 0.308 38.759 38.460 -0.016 0.000 1.179 147 Y HN 0.028 nan 8.280 nan 0.000 0.520 148 V N 6.374 126.179 119.914 -0.182 0.000 2.435 148 V HA 0.363 4.482 4.120 -0.000 0.000 0.290 148 V C -0.194 175.829 176.094 -0.119 0.000 1.030 148 V CA -0.596 61.694 62.300 -0.017 0.000 0.881 148 V CB 1.747 33.623 31.823 0.088 0.000 0.983 148 V HN 0.840 nan 8.190 nan 0.000 0.445 149 T N 6.417 120.989 114.554 0.030 0.000 2.792 149 T HA 0.632 4.982 4.350 -0.000 0.000 0.280 149 T C -0.453 174.118 174.700 -0.216 0.000 0.990 149 T CA -0.348 61.745 62.100 -0.013 0.000 0.960 149 T CB 0.966 69.938 68.868 0.174 0.000 0.939 149 T HN 0.357 nan 8.240 nan 0.000 0.439 150 L N 3.338 124.385 121.223 -0.293 0.000 2.309 150 L HA 0.693 5.033 4.340 -0.000 0.000 0.282 150 L C 0.148 176.775 176.870 -0.405 0.000 1.036 150 L CA -0.922 53.667 54.840 -0.419 0.000 0.806 150 L CB 1.147 42.863 42.059 -0.572 0.000 1.220 150 L HN 0.329 nan 8.230 nan 0.000 0.429 151 K N 2.677 122.873 120.400 -0.341 0.000 2.464 151 K HA 0.894 5.214 4.320 -0.000 0.000 0.253 151 K C -1.985 174.618 176.600 0.005 0.000 0.933 151 K CA -0.349 55.835 56.287 -0.171 0.000 0.801 151 K CB 2.695 35.114 32.500 -0.136 0.000 1.271 151 K HN 0.764 nan 8.250 nan 0.000 0.430 152 A N 1.505 124.417 122.820 0.152 0.000 2.610 152 A HA 0.811 5.131 4.320 -0.000 0.000 0.291 152 A C -1.841 175.775 177.584 0.055 0.000 1.086 152 A CA -0.434 51.656 52.037 0.089 0.000 0.677 152 A CB 1.600 20.580 19.000 -0.033 0.000 1.278 152 A HN 0.773 nan 8.150 nan 0.000 0.414 153 A N -0.109 122.690 122.820 -0.035 0.000 2.356 153 A HA 0.983 5.302 4.320 -0.000 0.000 0.310 153 A C -0.153 177.369 177.584 -0.103 0.000 1.075 153 A CA 0.152 52.165 52.037 -0.040 0.000 0.746 153 A CB 1.149 20.133 19.000 -0.026 0.000 1.221 153 A HN 2.602 nan 8.150 nan 0.000 0.443 154 A N 0.929 123.685 122.820 -0.107 0.000 2.583 154 A HA 0.895 5.215 4.320 -0.000 0.000 0.289 154 A C 0.209 177.864 177.584 0.118 0.000 1.151 154 A CA 0.112 52.135 52.037 -0.024 0.000 0.695 154 A CB 0.572 19.531 19.000 -0.068 0.000 1.290 154 A HN 2.052 nan 8.150 nan 0.000 0.419 155 S N -0.628 115.148 115.700 0.126 0.000 2.645 155 S HA 0.369 4.839 4.470 -0.000 0.000 0.266 155 S C 0.965 175.692 174.600 0.212 0.000 1.258 155 S CA 0.091 58.376 58.200 0.142 0.000 0.990 155 S CB 0.573 63.823 63.200 0.083 0.000 0.967 155 S HN 1.580 nan 8.310 nan 0.000 0.556 156 L N 0.856 122.159 121.223 0.134 0.000 2.261 156 L HA -0.048 4.292 4.340 -0.000 0.000 0.216 156 L C 1.567 178.400 176.870 -0.063 0.000 1.114 156 L CA 2.059 56.912 54.840 0.022 0.000 0.777 156 L CB -0.957 41.096 42.059 -0.011 0.000 0.910 156 L HN 0.909 nan 8.230 nan 0.000 0.440 157 D N -1.879 118.520 120.400 -0.001 0.000 2.325 157 D HA 0.118 4.758 4.640 -0.000 0.000 0.225 157 D C 1.351 177.655 176.300 0.007 0.000 1.096 157 D CA 0.605 54.594 54.000 -0.018 0.000 0.844 157 D CB -0.117 40.679 40.800 -0.008 0.000 0.925 157 D HN 0.350 nan 8.370 nan 0.000 0.513 158 G N 0.809 109.644 108.800 0.059 0.000 2.136 158 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.242 158 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.242 158 G C -0.036 174.875 174.900 0.019 0.000 0.989 158 G CA -0.222 44.922 45.100 0.075 0.000 0.682 158 G HN 0.257 nan 8.290 nan 0.000 0.522 159 K N 0.377 120.793 120.400 0.026 0.000 2.138 159 K HA 0.629 4.949 4.320 -0.000 0.000 0.263 159 K C 1.513 178.107 176.600 -0.009 0.000 0.965 159 K CA -0.785 55.503 56.287 0.002 0.000 0.868 159 K CB 1.408 33.915 32.500 0.012 0.000 1.083 159 K HN 0.521 nan 8.250 nan 0.000 0.443 160 I N -1.855 118.698 120.570 -0.030 0.000 3.956 160 I HA 0.411 4.581 4.170 -0.000 0.000 0.333 160 I C 0.281 176.382 176.117 -0.027 0.000 1.302 160 I CA -0.239 61.036 61.300 -0.040 0.000 1.122 160 I CB 0.506 38.471 38.000 -0.059 0.000 1.013 160 I HN 0.366 nan 8.210 nan 0.000 0.405 161 A N 0.854 123.667 122.820 -0.013 0.000 2.522 161 A HA 0.532 4.851 4.320 -0.000 0.000 0.291 161 A C 0.032 177.620 177.584 0.007 0.000 1.039 161 A CA -0.043 51.989 52.037 -0.009 0.000 0.643 161 A CB 0.264 19.251 19.000 -0.021 0.000 1.310 161 A HN 0.308 nan 8.150 nan 0.000 0.436 162 T N -1.104 113.458 114.554 0.013 0.000 2.729 162 T HA 0.440 4.790 4.350 -0.000 0.000 0.298 162 T C 1.520 176.236 174.700 0.026 0.000 1.013 162 T CA 0.617 62.732 62.100 0.025 0.000 0.957 162 T CB 0.407 69.294 68.868 0.032 0.000 1.130 162 T HN 1.918 nan 8.240 nan 0.000 0.526 163 S N -0.694 115.030 115.700 0.040 0.000 2.474 163 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 163 S C 1.738 176.358 174.600 0.033 0.000 0.997 163 S CA 0.927 59.162 58.200 0.058 0.000 0.949 163 S CB -1.327 61.929 63.200 0.093 0.000 0.766 163 S HN 1.014 nan 8.310 nan 0.000 0.517 164 T N -3.067 111.499 114.554 0.020 0.000 3.122 164 T HA 0.548 4.898 4.350 -0.000 0.000 0.250 164 T C 1.483 176.180 174.700 -0.005 0.000 1.067 164 T CA 0.384 62.487 62.100 0.005 0.000 0.966 164 T CB -0.083 68.789 68.868 0.006 0.000 1.002 164 T HN 1.062 nan 8.240 nan 0.000 0.542 165 G N 1.318 110.115 108.800 -0.005 0.000 2.176 165 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.253 165 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.253 165 G C -0.193 174.687 174.900 -0.033 0.000 0.979 165 G CA -0.038 45.050 45.100 -0.020 0.000 0.641 165 G HN 0.697 nan 8.290 nan 0.000 0.530 166 D N 0.974 121.358 120.400 -0.027 0.000 2.371 166 D HA 0.505 5.145 4.640 -0.000 0.000 0.256 166 D C 1.345 177.615 176.300 -0.049 0.000 1.193 166 D CA 0.681 54.654 54.000 -0.045 0.000 0.881 166 D CB 0.729 41.520 40.800 -0.016 0.000 1.143 166 D HN 0.455 nan 8.370 nan 0.000 0.473 167 S N 2.155 117.799 115.700 -0.093 0.000 2.846 167 S HA 0.181 4.651 4.470 -0.000 0.000 0.249 167 S C 0.396 174.903 174.600 -0.155 0.000 1.028 167 S CA -0.693 57.456 58.200 -0.085 0.000 1.043 167 S CB 0.024 63.176 63.200 -0.079 0.000 0.990 167 S HN 0.287 nan 8.310 nan 0.000 0.564 168 K N 1.930 122.162 120.400 -0.281 0.000 2.448 168 K HA 0.033 4.353 4.320 -0.000 0.000 0.278 168 K C -0.246 176.138 176.600 -0.360 0.000 1.009 168 K CA -0.025 55.883 56.287 -0.631 0.000 0.995 168 K CB 0.010 31.764 32.500 -1.244 0.000 0.917 168 K HN 0.424 nan 8.250 nan 0.000 0.481 169 W N 1.593 122.888 121.300 -0.007 0.000 4.435 169 W HA -0.266 4.394 4.660 -0.000 0.000 0.351 169 W C 0.330 176.849 176.519 -0.000 0.000 1.319 169 W CA -0.025 57.318 57.345 -0.004 0.000 0.791 169 W CB -2.477 26.983 29.460 -0.000 0.000 2.419 169 W HN 0.646 nan 8.180 nan 0.000 1.406 170 I N -0.080 120.556 120.570 0.109 0.000 2.703 170 I HA -0.064 4.106 4.170 -0.000 0.000 0.259 170 I C 1.378 177.541 176.117 0.077 0.000 1.151 170 I CA 1.938 63.291 61.300 0.087 0.000 1.470 170 I CB 0.027 38.048 38.000 0.035 0.000 1.112 170 I HN -0.109 nan 8.210 nan 0.000 0.437 171 T N -0.493 114.090 114.554 0.048 0.000 2.885 171 T HA 0.445 4.794 4.350 -0.000 0.000 0.285 171 T C 0.026 174.752 174.700 0.043 0.000 1.019 171 T CA -0.798 61.316 62.100 0.025 0.000 1.010 171 T CB 1.905 70.737 68.868 -0.060 0.000 1.022 171 T HN 0.147 nan 8.240 nan 0.000 0.466 172 S N 0.720 116.446 115.700 0.044 0.000 2.617 172 S HA 0.243 4.713 4.470 -0.000 0.000 0.269 172 S C 1.176 175.787 174.600 0.018 0.000 1.292 172 S CA -0.484 57.747 58.200 0.052 0.000 1.010 172 S CB 1.186 64.419 63.200 0.055 0.000 0.944 172 S HN 0.823 nan 8.310 nan 0.000 0.536 173 E N 1.770 121.988 120.200 0.030 0.000 2.160 173 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 173 E C 1.958 178.556 176.600 -0.004 0.000 0.991 173 E CA 1.783 58.189 56.400 0.011 0.000 0.810 173 E CB -0.831 28.883 29.700 0.024 0.000 0.742 173 E HN 0.802 nan 8.360 nan 0.000 0.466 174 A N 0.644 123.470 122.820 0.010 0.000 1.877 174 A HA -0.030 4.289 4.320 -0.000 0.000 0.216 174 A C 2.454 180.039 177.584 0.001 0.000 1.186 174 A CA 2.074 54.120 52.037 0.016 0.000 0.620 174 A CB -1.040 17.982 19.000 0.037 0.000 0.822 174 A HN 0.396 nan 8.150 nan 0.000 0.443 175 A N -0.323 122.482 122.820 -0.025 0.000 1.898 175 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 175 A C 2.245 179.649 177.584 -0.300 0.000 1.181 175 A CA 1.386 53.337 52.037 -0.144 0.000 0.620 175 A CB -0.473 18.428 19.000 -0.164 0.000 0.819 175 A HN 0.517 nan 8.150 nan 0.000 0.442 176 R N -1.067 119.317 120.500 -0.193 0.000 2.096 176 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 176 R C 2.415 178.661 176.300 -0.089 0.000 1.127 176 R CA 1.680 57.687 56.100 -0.156 0.000 0.968 176 R CB -0.254 29.994 30.300 -0.088 0.000 0.861 176 R HN 0.660 nan 8.270 nan 0.000 0.440 177 Q N 0.884 120.651 119.800 -0.056 0.000 2.123 177 Q HA -0.148 4.192 4.340 -0.000 0.000 0.199 177 Q C 1.743 177.730 176.000 -0.022 0.000 0.966 177 Q CA 1.540 57.325 55.803 -0.031 0.000 0.845 177 Q CB -0.122 28.606 28.738 -0.017 0.000 0.907 177 Q HN 0.218 nan 8.270 nan 0.000 0.439 178 D N -0.962 119.438 120.400 -0.001 0.000 2.144 178 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 178 D C 1.464 177.829 176.300 0.108 0.000 0.978 178 D CA 1.191 55.229 54.000 0.063 0.000 0.833 178 D CB 0.158 41.064 40.800 0.176 0.000 0.961 178 D HN 0.361 nan 8.370 nan 0.000 0.470 179 A N 0.555 123.430 122.820 0.091 0.000 2.015 179 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 179 A C 2.133 179.808 177.584 0.151 0.000 1.163 179 A CA 1.430 53.628 52.037 0.268 0.000 0.646 179 A CB -0.600 18.439 19.000 0.066 0.000 0.806 179 A HN 0.247 nan 8.150 nan 0.000 0.448 180 Q N 0.444 120.253 119.800 0.015 0.000 2.297 180 Q HA -0.251 4.089 4.340 -0.000 0.000 0.208 180 Q C 2.120 178.044 176.000 -0.126 0.000 0.981 180 Q CA 1.975 57.754 55.803 -0.040 0.000 0.876 180 Q CB -0.463 28.253 28.738 -0.037 0.000 0.921 180 Q HN 0.870 nan 8.270 nan 0.000 0.446 181 Q N -1.247 118.434 119.800 -0.199 0.000 2.124 181 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 181 Q C 1.180 176.930 176.000 -0.417 0.000 0.977 181 Q CA 1.685 57.297 55.803 -0.318 0.000 0.850 181 Q CB -0.532 27.959 28.738 -0.411 0.000 0.901 181 Q HN 0.611 nan 8.270 nan 0.000 0.429 182 Y N 0.740 120.893 120.300 -0.244 0.000 2.421 182 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 182 Y C 2.125 177.760 175.900 -0.442 0.000 1.136 182 Y CA 0.802 58.676 58.100 -0.375 0.000 1.255 182 Y CB 0.035 37.955 38.460 -0.900 0.000 0.991 182 Y HN 0.063 nan 8.280 nan 0.000 0.552 183 R N 0.269 120.573 120.500 -0.326 0.000 2.316 183 R HA -0.095 4.244 4.340 -0.000 0.000 0.202 183 R C 1.925 178.184 176.300 -0.068 0.000 1.029 183 R CA 0.833 56.834 56.100 -0.164 0.000 1.018 183 R CB -0.003 30.250 30.300 -0.078 0.000 0.888 183 R HN 0.302 nan 8.270 nan 0.000 0.471 184 K N 0.057 120.407 120.400 -0.083 0.000 2.335 184 K HA -0.010 4.310 4.320 -0.000 0.000 0.195 184 K C 1.511 178.080 176.600 -0.051 0.000 1.058 184 K CA 1.049 57.297 56.287 -0.065 0.000 0.988 184 K CB 0.530 32.977 32.500 -0.088 0.000 0.880 184 K HN 0.076 nan 8.250 nan 0.000 0.513 185 T N -1.294 113.238 114.554 -0.036 0.000 3.129 185 T HA 0.113 4.463 4.350 -0.000 0.000 0.251 185 T C 0.426 175.027 174.700 -0.166 0.000 1.117 185 T CA -0.130 61.917 62.100 -0.089 0.000 1.034 185 T CB -0.241 68.557 68.868 -0.117 0.000 0.968 185 T HN 0.084 nan 8.240 nan 0.000 0.526 186 H N 0.576 119.631 119.070 -0.025 0.000 2.621 186 H HA 0.355 4.911 4.556 -0.000 0.000 0.360 186 H C 0.346 175.671 175.328 -0.005 0.000 1.163 186 H CA -0.727 55.336 56.048 0.026 0.000 1.194 186 H CB 1.987 31.815 29.762 0.110 0.000 1.649 186 H HN 0.158 nan 8.280 nan 0.000 0.532 187 Q N 0.687 120.540 119.800 0.088 0.000 2.432 187 Q HA 0.057 4.397 4.340 -0.000 0.000 0.205 187 Q C -0.021 175.969 176.000 -0.017 0.000 0.945 187 Q CA 0.362 56.168 55.803 0.004 0.000 0.924 187 Q CB 0.558 29.271 28.738 -0.040 0.000 1.016 187 Q HN 0.521 nan 8.270 nan 0.000 0.503 188 S N -0.470 115.260 115.700 0.050 0.000 2.579 188 S HA 0.608 5.078 4.470 -0.000 0.000 0.272 188 S C -1.002 173.646 174.600 0.080 0.000 1.141 188 S CA -0.998 57.200 58.200 -0.004 0.000 0.843 188 S CB 1.773 64.940 63.200 -0.054 0.000 1.122 188 S HN -0.000 nan 8.310 nan 0.000 0.468 189 I N 2.393 122.992 120.570 0.047 0.000 2.465 189 I HA 0.613 4.783 4.170 -0.000 0.000 0.291 189 I C -1.011 175.117 176.117 0.018 0.000 1.014 189 I CA -0.896 60.453 61.300 0.082 0.000 1.093 189 I CB 1.397 39.461 38.000 0.106 0.000 1.267 189 I HN 0.750 nan 8.210 nan 0.000 0.431 190 L N 8.632 129.834 121.223 -0.035 0.000 2.381 190 L HA 0.903 5.243 4.340 -0.000 0.000 0.268 190 L C -0.722 176.092 176.870 -0.095 0.000 0.997 190 L CA -0.770 54.051 54.840 -0.031 0.000 0.818 190 L CB 1.697 43.760 42.059 0.007 0.000 1.310 190 L HN 0.459 nan 8.230 nan 0.000 0.416 191 V N 0.778 120.664 119.914 -0.048 0.000 3.232 191 V HA 1.016 5.136 4.120 -0.000 0.000 0.303 191 V C -0.023 176.054 176.094 -0.029 0.000 1.311 191 V CA -0.213 62.037 62.300 -0.083 0.000 1.061 191 V CB 1.163 32.936 31.823 -0.084 0.000 1.085 191 V HN 1.052 nan 8.190 nan 0.000 0.447 192 G N -0.218 108.552 108.800 -0.050 0.000 2.504 192 G HA2 0.503 4.463 3.960 -0.000 0.000 0.288 192 G HA3 0.503 4.463 3.960 -0.000 0.000 0.288 192 G C 0.794 175.688 174.900 -0.009 0.000 1.182 192 G CA -0.069 45.022 45.100 -0.015 0.000 0.894 192 G HN 1.654 nan 8.290 nan 0.000 0.521 193 V N 0.721 120.641 119.914 0.009 0.000 2.688 193 V HA -0.081 4.038 4.120 -0.000 0.000 0.256 193 V C 2.823 178.909 176.094 -0.013 0.000 1.084 193 V CA 1.887 64.190 62.300 0.005 0.000 1.103 193 V CB -1.390 30.440 31.823 0.013 0.000 0.688 193 V HN 0.777 nan 8.190 nan 0.000 0.480 194 G N 0.621 109.408 108.800 -0.022 0.000 2.440 194 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 194 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 194 G C 1.606 176.483 174.900 -0.040 0.000 1.154 194 G CA 1.631 46.712 45.100 -0.031 0.000 0.767 194 G HN 0.486 nan 8.290 nan 0.000 0.552 195 T N 0.812 115.336 114.554 -0.049 0.000 2.746 195 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 195 T C 2.545 177.219 174.700 -0.044 0.000 1.039 195 T CA 1.245 63.311 62.100 -0.056 0.000 1.142 195 T CB -0.290 68.535 68.868 -0.071 0.000 0.866 195 T HN 0.068 nan 8.240 nan 0.000 0.444 196 V N 1.544 121.438 119.914 -0.033 0.000 2.343 196 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 196 V C 2.443 178.518 176.094 -0.031 0.000 1.051 196 V CA 1.605 63.888 62.300 -0.028 0.000 1.036 196 V CB -0.485 31.328 31.823 -0.017 0.000 0.654 196 V HN 0.488 nan 8.190 nan 0.000 0.451 197 K N 0.198 120.580 120.400 -0.030 0.000 2.057 197 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 197 K C 2.280 178.859 176.600 -0.035 0.000 1.050 197 K CA 1.462 57.731 56.287 -0.030 0.000 0.935 197 K CB -0.342 32.143 32.500 -0.026 0.000 0.715 197 K HN 0.475 nan 8.250 nan 0.000 0.439 198 A N 1.464 124.261 122.820 -0.039 0.000 1.898 198 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 198 A C 1.407 178.960 177.584 -0.052 0.000 1.183 198 A CA 1.521 53.531 52.037 -0.045 0.000 0.622 198 A CB -0.010 18.962 19.000 -0.048 0.000 0.824 198 A HN 0.137 nan 8.150 nan 0.000 0.444 199 D N -1.778 118.590 120.400 -0.053 0.000 2.423 199 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 199 D C 0.064 176.335 176.300 -0.049 0.000 1.068 199 D CA 0.341 54.306 54.000 -0.058 0.000 0.860 199 D CB -0.121 40.641 40.800 -0.063 0.000 0.992 199 D HN 0.318 nan 8.370 nan 0.000 0.504 200 N N 1.438 120.113 118.700 -0.042 0.000 2.714 200 N HA -0.112 4.628 4.740 -0.000 0.000 0.252 200 N C -2.569 172.922 175.510 -0.032 0.000 1.014 200 N CA 0.241 53.269 53.050 -0.036 0.000 0.735 200 N CB -0.542 37.923 38.487 -0.036 0.000 0.924 200 N HN 0.166 nan 8.380 nan 0.000 0.540 201 P HA 0.175 nan 4.420 nan 0.000 0.276 201 P C 0.495 177.786 177.300 -0.015 0.000 1.244 201 P CA -0.213 62.872 63.100 -0.025 0.000 0.801 201 P CB 1.122 32.805 31.700 -0.027 0.000 1.006 202 S N 1.478 117.173 115.700 -0.009 0.000 2.478 202 S HA 0.006 4.476 4.470 -0.000 0.000 0.222 202 S C 1.295 175.898 174.600 0.004 0.000 1.008 202 S CA 0.066 58.265 58.200 -0.002 0.000 0.928 202 S CB -0.975 62.224 63.200 -0.001 0.000 0.781 202 S HN 0.462 nan 8.310 nan 0.000 0.518 203 L N 1.604 122.831 121.223 0.007 0.000 4.001 203 L HA -0.171 4.169 4.340 -0.000 0.000 0.413 203 L C 0.522 177.408 176.870 0.026 0.000 1.185 203 L CA 0.499 55.352 54.840 0.022 0.000 0.963 203 L CB -2.908 39.162 42.059 0.018 0.000 1.976 203 L HN 0.716 nan 8.230 nan 0.000 0.939 204 T N -3.656 110.907 114.554 0.014 0.000 2.912 204 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 204 T C 0.240 174.942 174.700 0.004 0.000 0.989 204 T CA -0.446 61.658 62.100 0.007 0.000 0.995 204 T CB 2.277 71.146 68.868 0.001 0.000 1.077 204 T HN 0.257 nan 8.240 nan 0.000 0.531 205 C N 2.271 121.567 119.300 -0.007 0.000 2.303 205 C HA 0.526 4.986 4.460 -0.000 0.000 0.341 205 C C 1.156 176.135 174.990 -0.019 0.000 1.244 205 C CA -0.676 58.330 59.018 -0.019 0.000 1.765 205 C CB -1.252 26.471 27.740 -0.029 0.000 2.379 205 C HN 0.980 nan 8.230 nan 0.000 0.530 206 R N 4.770 125.258 120.500 -0.020 0.000 2.652 206 R HA 0.260 4.600 4.340 -0.000 0.000 0.372 206 R C 0.162 176.449 176.300 -0.023 0.000 1.104 206 R CA -0.373 55.716 56.100 -0.018 0.000 1.072 206 R CB 0.157 30.449 30.300 -0.013 0.000 1.367 206 R HN 0.668 nan 8.270 nan 0.000 0.577 207 L N 0.672 121.877 121.223 -0.031 0.000 2.425 207 L HA 0.115 4.455 4.340 -0.000 0.000 0.225 207 L C -1.098 175.755 176.870 -0.029 0.000 1.222 207 L CA -1.488 53.332 54.840 -0.035 0.000 0.832 207 L CB -0.030 42.000 42.059 -0.048 0.000 1.238 207 L HN -0.120 nan 8.230 nan 0.000 0.533 208 P HA -0.194 nan 4.420 nan 0.000 0.203 208 P C -0.077 177.208 177.300 -0.024 0.000 0.967 208 P CA 1.143 64.229 63.100 -0.025 0.000 0.946 208 P CB 0.036 31.721 31.700 -0.026 0.000 0.690 209 N N -0.020 118.664 118.700 -0.027 0.000 2.968 209 N HA 0.173 4.913 4.740 -0.000 0.000 0.271 209 N C -0.645 174.848 175.510 -0.029 0.000 1.174 209 N CA -0.362 52.672 53.050 -0.026 0.000 1.096 209 N CB -0.099 38.372 38.487 -0.026 0.000 1.403 209 N HN -0.150 nan 8.380 nan 0.000 0.522 210 V N 1.436 121.334 119.914 -0.027 0.000 2.299 210 V HA 0.206 4.326 4.120 -0.000 0.000 0.255 210 V C 1.088 177.168 176.094 -0.025 0.000 1.100 210 V CA -0.595 61.688 62.300 -0.028 0.000 0.938 210 V CB 0.140 31.947 31.823 -0.026 0.000 1.139 210 V HN 0.324 nan 8.190 nan 0.000 0.490 211 T N 2.933 117.471 114.554 -0.027 0.000 2.975 211 T HA 0.023 4.373 4.350 -0.000 0.000 0.220 211 T C 0.875 175.561 174.700 -0.024 0.000 1.011 211 T CA 0.714 62.800 62.100 -0.023 0.000 1.880 211 T CB -0.020 68.834 68.868 -0.025 0.000 1.348 211 T HN 0.757 nan 8.240 nan 0.000 0.415 212 K N 1.806 122.189 120.400 -0.028 0.000 2.469 212 K HA 0.003 4.323 4.320 -0.000 0.000 0.274 212 K C -0.249 176.332 176.600 -0.031 0.000 0.983 212 K CA 0.235 56.503 56.287 -0.031 0.000 0.974 212 K CB 0.333 32.810 32.500 -0.039 0.000 0.913 212 K HN 0.193 nan 8.250 nan 0.000 0.493 213 Q N 3.578 123.359 119.800 -0.031 0.000 2.309 213 Q HA 0.388 4.728 4.340 -0.000 0.000 0.264 213 Q C -2.242 173.730 176.000 -0.047 0.000 1.008 213 Q CA -2.041 53.743 55.803 -0.032 0.000 0.853 213 Q CB 1.717 30.441 28.738 -0.024 0.000 1.314 213 Q HN 0.619 nan 8.270 nan 0.000 0.448 214 P HA 0.135 nan 4.420 nan 0.000 0.274 214 P C -0.291 176.939 177.300 -0.116 0.000 1.237 214 P CA -0.371 62.692 63.100 -0.062 0.000 0.793 214 P CB 0.804 32.495 31.700 -0.015 0.000 0.977 215 V N 3.144 122.930 119.914 -0.213 0.000 2.572 215 V HA 0.096 4.216 4.120 -0.000 0.000 0.291 215 V C 1.242 177.181 176.094 -0.258 0.000 1.039 215 V CA -0.003 62.065 62.300 -0.386 0.000 1.055 215 V CB -0.292 31.036 31.823 -0.825 0.000 0.969 215 V HN 0.447 nan 8.190 nan 0.000 0.482 216 R N 3.572 123.958 120.500 -0.191 0.000 2.207 216 R HA 0.521 4.861 4.340 -0.000 0.000 0.334 216 R C -1.119 175.183 176.300 0.003 0.000 1.013 216 R CA -0.460 55.605 56.100 -0.059 0.000 0.858 216 R CB 1.331 31.624 30.300 -0.012 0.000 1.094 216 R HN 0.533 nan 8.270 nan 0.000 0.457 217 V N 5.617 125.565 119.914 0.058 0.000 2.370 217 V HA 0.350 4.470 4.120 -0.000 0.000 0.283 217 V C 0.028 176.235 176.094 0.187 0.000 1.023 217 V CA -0.736 61.685 62.300 0.201 0.000 0.857 217 V CB 1.437 33.392 31.823 0.222 0.000 0.985 217 V HN 0.568 nan 8.190 nan 0.000 0.443 218 I N 5.779 126.493 120.570 0.241 0.000 2.404 218 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 218 I C -0.138 176.115 176.117 0.227 0.000 0.992 218 I CA -0.781 60.623 61.300 0.175 0.000 1.149 218 I CB 1.826 39.902 38.000 0.127 0.000 1.315 218 I HN 0.404 nan 8.210 nan 0.000 0.446 219 L N 5.428 126.743 121.223 0.153 0.000 2.255 219 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 219 L C -0.363 176.575 176.870 0.112 0.000 1.046 219 L CA -0.120 54.812 54.840 0.152 0.000 0.816 219 L CB 0.673 42.780 42.059 0.080 0.000 1.197 219 L HN 0.496 nan 8.230 nan 0.000 0.427 220 D N 1.791 122.272 120.400 0.134 0.000 2.405 220 D HA 0.149 4.789 4.640 -0.000 0.000 0.264 220 D C 1.054 177.404 176.300 0.083 0.000 1.240 220 D CA -0.306 53.747 54.000 0.088 0.000 0.893 220 D CB 1.110 41.959 40.800 0.081 0.000 1.198 220 D HN 0.417 nan 8.370 nan 0.000 0.514 221 T N 0.505 115.098 114.554 0.066 0.000 2.594 221 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 221 T C 1.651 176.379 174.700 0.046 0.000 1.070 221 T CA 1.218 63.351 62.100 0.056 0.000 1.166 221 T CB -0.015 68.874 68.868 0.035 0.000 0.862 221 T HN 0.269 nan 8.240 nan 0.000 0.436 222 V N 1.314 121.248 119.914 0.033 0.000 3.647 222 V HA 0.328 4.448 4.120 -0.000 0.000 0.279 222 V C 0.930 177.037 176.094 0.022 0.000 1.314 222 V CA 0.048 62.362 62.300 0.023 0.000 1.125 222 V CB -0.631 31.201 31.823 0.015 0.000 0.907 222 V HN 0.540 nan 8.190 nan 0.000 0.434 223 L N 1.375 122.616 121.223 0.030 0.000 3.601 223 L HA -0.200 4.140 4.340 -0.000 0.000 0.469 223 L C 1.164 178.041 176.870 0.011 0.000 1.294 223 L CA 0.695 55.549 54.840 0.024 0.000 0.829 223 L CB -1.069 41.001 42.059 0.018 0.000 1.628 223 L HN 0.609 nan 8.230 nan 0.000 0.868 224 S N -1.105 114.601 115.700 0.010 0.000 2.597 224 S HA 0.221 4.691 4.470 -0.000 0.000 0.224 224 S C 0.714 175.310 174.600 -0.006 0.000 0.955 224 S CA -0.342 57.859 58.200 0.001 0.000 0.933 224 S CB 0.249 63.449 63.200 0.000 0.000 0.788 224 S HN 0.504 nan 8.310 nan 0.000 0.488 225 I N 2.841 123.409 120.570 -0.004 0.000 2.815 225 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 225 I C -2.540 173.559 176.117 -0.030 0.000 1.209 225 I CA -2.042 59.250 61.300 -0.012 0.000 1.431 225 I CB 0.861 38.859 38.000 -0.004 0.000 1.351 225 I HN 0.035 nan 8.210 nan 0.000 0.585 226 P HA 0.085 nan 4.420 nan 0.000 0.271 226 P C -0.386 176.865 177.300 -0.082 0.000 1.226 226 P CA 0.038 63.107 63.100 -0.051 0.000 0.765 226 P CB 0.561 32.234 31.700 -0.046 0.000 0.835 227 E N 1.801 121.941 120.200 -0.099 0.000 2.338 227 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 227 E C 0.735 177.197 176.600 -0.230 0.000 1.007 227 E CA 0.883 57.180 56.400 -0.171 0.000 0.849 227 E CB -0.028 29.582 29.700 -0.149 0.000 0.774 227 E HN 0.593 nan 8.360 nan 0.000 0.506 228 D N -0.011 120.301 120.400 -0.146 0.000 2.368 228 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 228 D C 0.355 176.596 176.300 -0.099 0.000 1.112 228 D CA -0.191 53.731 54.000 -0.130 0.000 0.834 228 D CB -0.070 40.686 40.800 -0.073 0.000 0.953 228 D HN -0.032 nan 8.370 nan 0.000 0.505 229 A N 1.125 123.886 122.820 -0.098 0.000 2.466 229 A HA 0.077 4.397 4.320 -0.000 0.000 0.238 229 A C 1.347 178.896 177.584 -0.058 0.000 1.074 229 A CA -0.230 51.767 52.037 -0.066 0.000 0.774 229 A CB 0.490 19.457 19.000 -0.055 0.000 1.015 229 A HN 0.082 nan 8.150 nan 0.000 0.498 230 K N 1.032 121.412 120.400 -0.034 0.000 2.044 230 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 230 K C 1.648 178.243 176.600 -0.009 0.000 1.049 230 K CA 1.573 57.850 56.287 -0.017 0.000 0.927 230 K CB -0.407 32.087 32.500 -0.010 0.000 0.713 230 K HN 0.460 nan 8.250 nan 0.000 0.443 231 V N 1.471 121.379 119.914 -0.010 0.000 2.688 231 V HA -0.217 3.903 4.120 -0.000 0.000 0.256 231 V C 1.855 177.954 176.094 0.008 0.000 1.084 231 V CA 1.567 63.870 62.300 0.005 0.000 1.103 231 V CB -0.384 31.445 31.823 0.009 0.000 0.688 231 V HN 0.304 nan 8.190 nan 0.000 0.480 232 I N -2.285 118.264 120.570 -0.035 0.000 3.526 232 I HA -0.035 4.134 4.170 -0.000 0.000 0.294 232 I C 1.810 177.888 176.117 -0.066 0.000 1.229 232 I CA 0.485 61.739 61.300 -0.078 0.000 1.408 232 I CB 0.251 38.129 38.000 -0.204 0.000 1.127 232 I HN 0.307 nan 8.210 nan 0.000 0.439 233 C N 0.582 119.858 119.300 -0.041 0.000 2.935 233 C HA 0.055 4.515 4.460 -0.000 0.000 0.308 233 C C 2.180 177.234 174.990 0.106 0.000 1.263 233 C CA 0.108 59.163 59.018 0.061 0.000 1.738 233 C CB -0.595 27.148 27.740 0.006 0.000 2.237 233 C HN 0.577 nan 8.230 nan 0.000 0.600 234 D N 0.453 120.890 120.400 0.061 0.000 2.312 234 D HA -0.132 4.508 4.640 -0.000 0.000 0.211 234 D C 1.203 177.540 176.300 0.061 0.000 0.964 234 D CA 0.873 54.905 54.000 0.054 0.000 0.877 234 D CB -0.514 40.304 40.800 0.030 0.000 0.924 234 D HN 0.256 nan 8.370 nan 0.000 0.515 235 Q N -1.163 118.684 119.800 0.079 0.000 2.393 235 Q HA -0.227 4.113 4.340 -0.000 0.000 0.235 235 Q C 1.457 177.485 176.000 0.047 0.000 0.823 235 Q CA 0.974 56.821 55.803 0.072 0.000 1.284 235 Q CB -2.263 26.517 28.738 0.069 0.000 1.669 235 Q HN 0.548 nan 8.270 nan 0.000 0.597 236 I N -1.009 119.583 120.570 0.037 0.000 2.439 236 I HA -0.042 4.128 4.170 -0.000 0.000 0.251 236 I C 1.140 177.267 176.117 0.016 0.000 1.139 236 I CA 1.211 62.524 61.300 0.022 0.000 1.438 236 I CB 0.068 38.078 38.000 0.015 0.000 1.085 236 I HN 0.260 nan 8.210 nan 0.000 0.427 237 A N -0.163 122.668 122.820 0.019 0.000 2.587 237 A HA 0.677 4.997 4.320 -0.000 0.000 0.293 237 A C -2.679 174.915 177.584 0.017 0.000 1.087 237 A CA -1.220 50.820 52.037 0.004 0.000 0.692 237 A CB 0.632 19.623 19.000 -0.015 0.000 1.291 237 A HN -0.200 nan 8.150 nan 0.000 0.407 238 P HA 0.397 nan 4.420 nan 0.000 0.269 238 P C -0.549 176.759 177.300 0.013 0.000 1.209 238 P CA 0.337 63.462 63.100 0.041 0.000 0.776 238 P CB 0.708 32.409 31.700 0.001 0.000 0.876 239 T N 2.444 117.092 114.554 0.157 0.000 2.879 239 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 239 T C -1.300 173.670 174.700 0.449 0.000 0.993 239 T CA -0.246 61.960 62.100 0.177 0.000 0.975 239 T CB 0.433 69.383 68.868 0.138 0.000 0.981 239 T HN 0.234 nan 8.240 nan 0.000 0.439 240 W N 2.905 124.284 121.300 0.132 0.000 2.736 240 W HA 0.738 5.398 4.660 0.000 0.000 0.335 240 W C -0.647 175.970 176.519 0.165 0.000 1.059 240 W CA -1.555 55.894 57.345 0.173 0.000 1.226 240 W CB 0.637 30.270 29.460 0.289 0.000 1.416 240 W HN 0.424 nan 8.180 nan 0.000 0.505 241 I N 2.512 123.265 120.570 0.305 0.000 2.608 241 I HA 0.395 4.565 4.170 -0.000 0.000 0.295 241 I C -1.156 175.010 176.117 0.082 0.000 1.049 241 I CA -1.037 60.398 61.300 0.225 0.000 1.063 241 I CB 1.803 39.887 38.000 0.140 0.000 1.248 241 I HN 0.024 nan 8.210 nan 0.000 0.424 242 F N 3.364 123.439 119.950 0.209 0.000 2.411 242 F HA 0.528 5.055 4.527 -0.000 0.000 0.352 242 F C 0.503 176.367 175.800 0.107 0.000 1.123 242 F CA -0.212 57.890 58.000 0.171 0.000 1.044 242 F CB 1.856 40.925 39.000 0.115 0.000 1.135 242 F HN 0.380 nan 8.300 nan 0.000 0.461 243 T N -0.524 114.151 114.554 0.202 0.000 2.676 243 T HA 0.738 5.088 4.350 -0.000 0.000 0.269 243 T C 0.004 174.775 174.700 0.118 0.000 0.952 243 T CA -0.822 61.357 62.100 0.131 0.000 1.040 243 T CB 1.770 70.681 68.868 0.072 0.000 1.352 243 T HN 0.510 nan 8.240 nan 0.000 0.554 244 T N -2.498 112.102 114.554 0.076 0.000 2.724 244 T HA 0.695 5.045 4.350 -0.000 0.000 0.274 244 T C 1.500 176.223 174.700 0.039 0.000 0.984 244 T CA -0.209 61.928 62.100 0.061 0.000 1.024 244 T CB 0.842 69.740 68.868 0.049 0.000 1.320 244 T HN 0.642 nan 8.240 nan 0.000 0.555 245 A N -0.133 122.705 122.820 0.031 0.000 2.125 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 245 A C 2.273 179.866 177.584 0.015 0.000 1.156 245 A CA 0.962 53.010 52.037 0.019 0.000 0.671 245 A CB -0.871 18.139 19.000 0.016 0.000 0.794 245 A HN 0.759 nan 8.150 nan 0.000 0.459 246 R N -0.316 120.195 120.500 0.018 0.000 2.316 246 R HA 0.130 4.470 4.340 -0.000 0.000 0.202 246 R C 0.932 177.240 176.300 0.012 0.000 1.029 246 R CA 0.319 56.427 56.100 0.014 0.000 1.018 246 R CB -0.389 29.920 30.300 0.014 0.000 0.888 246 R HN 0.514 nan 8.270 nan 0.000 0.471 247 A N 1.571 124.400 122.820 0.015 0.000 2.466 247 A HA -0.033 4.287 4.320 -0.000 0.000 0.238 247 A C -0.443 177.144 177.584 0.005 0.000 1.074 247 A CA -0.235 51.809 52.037 0.011 0.000 0.774 247 A CB 0.246 19.253 19.000 0.013 0.000 1.015 247 A HN 0.179 nan 8.150 nan 0.000 0.498 248 D N 0.509 120.911 120.400 0.003 0.000 2.277 248 D HA 0.244 4.884 4.640 -0.000 0.000 0.249 248 D C 0.977 177.276 176.300 -0.003 0.000 1.134 248 D CA -0.313 53.688 54.000 0.000 0.000 0.863 248 D CB 0.692 41.492 40.800 0.001 0.000 1.143 248 D HN 0.451 nan 8.370 nan 0.000 0.458 249 E N 2.802 122.999 120.200 -0.004 0.000 2.085 249 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 249 E C 1.434 178.031 176.600 -0.005 0.000 0.994 249 E CA 1.038 57.433 56.400 -0.008 0.000 0.801 249 E CB 0.066 29.760 29.700 -0.009 0.000 0.743 249 E HN 0.630 nan 8.360 nan 0.000 0.453 250 E N 0.794 120.993 120.200 -0.001 0.000 2.110 250 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 250 E C 2.013 178.618 176.600 0.009 0.000 0.988 250 E CA 0.795 57.197 56.400 0.004 0.000 0.804 250 E CB -0.187 29.516 29.700 0.005 0.000 0.745 250 E HN 0.234 nan 8.360 nan 0.000 0.458 251 K N 1.243 121.646 120.400 0.006 0.000 2.025 251 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 251 K C 2.010 178.615 176.600 0.008 0.000 1.049 251 K CA 1.231 57.522 56.287 0.007 0.000 0.933 251 K CB 0.107 32.607 32.500 0.001 0.000 0.714 251 K HN -0.059 nan 8.250 nan 0.000 0.438 252 K N 0.743 121.142 120.400 -0.001 0.000 2.044 252 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 252 K C 2.150 178.750 176.600 -0.000 0.000 1.049 252 K CA 1.801 58.082 56.287 -0.010 0.000 0.927 252 K CB -0.140 32.344 32.500 -0.027 0.000 0.713 252 K HN 0.136 nan 8.250 nan 0.000 0.443 253 K N 0.816 121.217 120.400 0.002 0.000 2.001 253 K HA -0.170 4.150 4.320 -0.000 0.000 0.214 253 K C 2.277 178.902 176.600 0.042 0.000 1.050 253 K CA 1.561 57.854 56.287 0.010 0.000 0.934 253 K CB -0.160 32.344 32.500 0.007 0.000 0.718 253 K HN 0.129 nan 8.250 nan 0.000 0.443 254 R N 0.665 121.201 120.500 0.061 0.000 2.096 254 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 254 R C 2.413 178.844 176.300 0.217 0.000 1.139 254 R CA 1.457 57.633 56.100 0.127 0.000 0.952 254 R CB -0.471 29.895 30.300 0.110 0.000 0.854 254 R HN 0.214 nan 8.270 nan 0.000 0.436 255 L N -0.075 121.226 121.223 0.129 0.000 2.056 255 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 255 L C 2.381 179.343 176.870 0.154 0.000 1.078 255 L CA 1.027 55.947 54.840 0.134 0.000 0.749 255 L CB -0.359 41.722 42.059 0.037 0.000 0.901 255 L HN 0.139 nan 8.230 nan 0.000 0.433 256 S N 0.263 116.008 115.700 0.076 0.000 2.399 256 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 256 S C 2.155 176.790 174.600 0.058 0.000 1.022 256 S CA 1.153 59.375 58.200 0.036 0.000 0.983 256 S CB -0.260 62.930 63.200 -0.017 0.000 0.803 256 S HN 0.494 nan 8.310 nan 0.000 0.480 257 A N 0.175 123.041 122.820 0.076 0.000 2.070 257 A HA 0.057 4.377 4.320 -0.000 0.000 0.220 257 A C 1.467 179.028 177.584 -0.039 0.000 1.159 257 A CA 0.946 52.988 52.037 0.008 0.000 0.656 257 A CB -0.593 18.402 19.000 -0.009 0.000 0.800 257 A HN 0.495 nan 8.150 nan 0.000 0.453 258 F N -0.701 119.249 119.950 0.001 0.000 2.732 258 F HA 0.334 4.861 4.527 -0.000 0.000 0.303 258 F C 1.795 177.606 175.800 0.018 0.000 1.110 258 F CA 0.702 58.708 58.000 0.010 0.000 1.355 258 F CB 0.246 39.254 39.000 0.013 0.000 1.081 258 F HN 0.363 nan 8.300 nan 0.000 0.565 259 G N 0.174 109.055 108.800 0.136 0.000 2.176 259 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 259 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 259 G C 0.152 175.125 174.900 0.122 0.000 0.979 259 G CA 0.118 45.278 45.100 0.101 0.000 0.641 259 G HN 0.107 nan 8.290 nan 0.000 0.530 260 V N 1.729 121.724 119.914 0.134 0.000 2.637 260 V HA 0.327 4.447 4.120 -0.000 0.000 0.296 260 V C 0.254 176.374 176.094 0.042 0.000 1.046 260 V CA -0.531 61.845 62.300 0.126 0.000 1.066 260 V CB 1.274 33.159 31.823 0.104 0.000 0.968 260 V HN 0.377 nan 8.190 nan 0.000 0.483 261 N N 4.857 123.574 118.700 0.028 0.000 2.419 261 N HA 0.550 5.290 4.740 -0.000 0.000 0.277 261 N C -0.759 174.559 175.510 -0.320 0.000 1.006 261 N CA -0.303 52.596 53.050 -0.252 0.000 0.923 261 N CB 2.164 40.355 38.487 -0.494 0.000 1.140 261 N HN 0.496 nan 8.380 nan 0.000 0.488 262 I N 2.091 122.409 120.570 -0.419 0.000 2.404 262 I HA 0.377 4.546 4.170 -0.000 0.000 0.293 262 I C -0.699 175.068 176.117 -0.583 0.000 0.992 262 I CA -0.688 60.407 61.300 -0.343 0.000 1.149 262 I CB 0.870 38.767 38.000 -0.173 0.000 1.315 262 I HN 0.241 nan 8.210 nan 0.000 0.446 263 F N 3.300 122.990 119.950 -0.432 0.000 2.402 263 F HA 0.350 4.877 4.527 -0.000 0.000 0.355 263 F C 0.451 176.116 175.800 -0.225 0.000 1.123 263 F CA -0.627 57.113 58.000 -0.433 0.000 1.021 263 F CB 1.652 40.151 39.000 -0.834 0.000 1.160 263 F HN 0.258 nan 8.300 nan 0.000 0.451 264 T N 5.528 120.095 114.554 0.022 0.000 2.762 264 T HA 0.444 4.794 4.350 -0.000 0.000 0.303 264 T C 0.241 175.002 174.700 0.102 0.000 0.977 264 T CA -0.459 61.672 62.100 0.052 0.000 0.961 264 T CB 0.068 68.939 68.868 0.006 0.000 0.944 264 T HN 0.298 nan 8.240 nan 0.000 0.481 265 L N 2.810 124.119 121.223 0.144 0.000 2.436 265 L HA 0.270 4.610 4.340 -0.000 0.000 0.265 265 L C 1.579 178.498 176.870 0.081 0.000 1.168 265 L CA -0.518 54.405 54.840 0.137 0.000 0.815 265 L CB 0.624 42.777 42.059 0.157 0.000 1.109 265 L HN 0.560 nan 8.230 nan 0.000 0.462 266 E N 0.497 120.736 120.200 0.065 0.000 2.489 266 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 266 E C 0.355 176.975 176.600 0.033 0.000 1.057 266 E CA 0.137 56.562 56.400 0.042 0.000 0.866 266 E CB 0.092 29.812 29.700 0.035 0.000 0.916 266 E HN 0.738 nan 8.360 nan 0.000 0.500 267 T N -0.719 113.857 114.554 0.036 0.000 2.862 267 T HA 0.204 4.554 4.350 -0.000 0.000 0.276 267 T C 1.193 175.908 174.700 0.024 0.000 0.974 267 T CA -0.696 61.418 62.100 0.024 0.000 0.966 267 T CB 1.416 70.294 68.868 0.017 0.000 1.072 267 T HN 0.088 nan 8.240 nan 0.000 0.538 268 E N -0.285 119.925 120.200 0.015 0.000 2.385 268 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 268 E C 0.487 177.096 176.600 0.015 0.000 1.013 268 E CA -0.052 56.357 56.400 0.015 0.000 0.866 268 E CB 0.389 30.095 29.700 0.009 0.000 0.832 268 E HN 0.384 nan 8.360 nan 0.000 0.500 269 R N 0.587 121.093 120.500 0.010 0.000 2.807 269 R HA 0.476 4.816 4.340 -0.000 0.000 0.276 269 R C -0.652 175.651 176.300 0.005 0.000 0.979 269 R CA -0.926 55.177 56.100 0.005 0.000 0.928 269 R CB 1.980 32.276 30.300 -0.006 0.000 1.191 269 R HN 0.051 nan 8.270 nan 0.000 0.471 270 I N 3.046 123.618 120.570 0.004 0.000 2.471 270 I HA -0.001 4.169 4.170 -0.000 0.000 0.286 270 I C 0.162 176.245 176.117 -0.056 0.000 1.079 270 I CA 0.138 61.433 61.300 -0.008 0.000 1.398 270 I CB 0.641 38.642 38.000 0.003 0.000 1.403 270 I HN 0.161 nan 8.210 nan 0.000 0.530 271 Q N 6.304 126.059 119.800 -0.075 0.000 2.340 271 Q HA 0.254 4.594 4.340 -0.000 0.000 0.259 271 Q C 0.755 176.641 176.000 -0.190 0.000 0.964 271 Q CA -0.626 55.110 55.803 -0.111 0.000 0.900 271 Q CB 1.948 30.640 28.738 -0.078 0.000 1.228 271 Q HN 0.574 nan 8.270 nan 0.000 0.449 272 I N 4.293 124.699 120.570 -0.273 0.000 2.248 272 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 272 I C -0.810 175.109 176.117 -0.330 0.000 1.107 272 I CA 1.359 62.395 61.300 -0.441 0.000 1.373 272 I CB -1.254 36.260 38.000 -0.811 0.000 1.055 272 I HN 0.536 nan 8.210 nan 0.000 0.418 273 P HA -0.126 nan 4.420 nan 0.000 0.216 273 P C 1.119 178.352 177.300 -0.111 0.000 1.150 273 P CA 1.386 64.403 63.100 -0.139 0.000 0.837 273 P CB -0.000 31.643 31.700 -0.095 0.000 0.786 274 D N -0.955 119.377 120.400 -0.114 0.000 2.097 274 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 274 D C 1.994 178.225 176.300 -0.116 0.000 0.984 274 D CA 1.396 55.350 54.000 -0.076 0.000 0.826 274 D CB -1.046 39.728 40.800 -0.044 0.000 0.973 274 D HN 0.079 nan 8.370 nan 0.000 0.460 275 V N -0.686 119.067 119.914 -0.267 0.000 2.427 275 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 275 V C 2.334 178.268 176.094 -0.267 0.000 1.051 275 V CA 1.158 63.145 62.300 -0.521 0.000 1.048 275 V CB -0.916 30.373 31.823 -0.890 0.000 0.666 275 V HN 0.129 nan 8.190 nan 0.000 0.456 276 L N -0.033 121.099 121.223 -0.152 0.000 2.093 276 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 276 L C 2.911 179.807 176.870 0.043 0.000 1.085 276 L CA 2.100 56.933 54.840 -0.012 0.000 0.755 276 L CB -0.697 41.370 42.059 0.013 0.000 0.904 276 L HN 0.362 nan 8.230 nan 0.000 0.435 277 K N 1.193 121.599 120.400 0.011 0.000 2.057 277 K HA -0.150 4.169 4.320 -0.000 0.000 0.206 277 K C 1.948 178.589 176.600 0.067 0.000 1.050 277 K CA 1.487 57.799 56.287 0.040 0.000 0.935 277 K CB -0.103 32.407 32.500 0.015 0.000 0.715 277 K HN 0.303 nan 8.250 nan 0.000 0.439 278 I N 1.127 121.728 120.570 0.052 0.000 2.439 278 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 278 I C 2.261 178.433 176.117 0.091 0.000 1.139 278 I CA 0.652 61.993 61.300 0.069 0.000 1.438 278 I CB -0.105 37.948 38.000 0.088 0.000 1.085 278 I HN 0.093 nan 8.210 nan 0.000 0.427 279 L N 0.463 121.765 121.223 0.132 0.000 2.056 279 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 279 L C 2.857 179.879 176.870 0.253 0.000 1.078 279 L CA 1.207 56.189 54.840 0.236 0.000 0.749 279 L CB -0.650 41.538 42.059 0.216 0.000 0.901 279 L HN 0.207 nan 8.230 nan 0.000 0.433 280 A N -0.157 122.816 122.820 0.256 0.000 1.902 280 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 280 A C 2.165 179.942 177.584 0.321 0.000 1.181 280 A CA 1.728 54.000 52.037 0.392 0.000 0.623 280 A CB -0.485 18.748 19.000 0.388 0.000 0.818 280 A HN 0.394 nan 8.150 nan 0.000 0.443 281 E N -0.462 119.865 120.200 0.211 0.000 2.265 281 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 281 E C 1.328 178.041 176.600 0.188 0.000 0.996 281 E CA 1.000 57.503 56.400 0.171 0.000 0.832 281 E CB 0.077 29.850 29.700 0.122 0.000 0.756 281 E HN 0.505 nan 8.360 nan 0.000 0.491 282 E N -1.192 119.140 120.200 0.220 0.000 2.479 282 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 282 E C 0.992 177.752 176.600 0.266 0.000 1.049 282 E CA 0.663 57.214 56.400 0.252 0.000 0.870 282 E CB 0.986 30.889 29.700 0.337 0.000 0.944 282 E HN 0.333 nan 8.360 nan 0.000 0.492 283 G N 1.534 110.483 108.800 0.249 0.000 2.131 283 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.223 283 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.223 283 G C 0.109 175.031 174.900 0.037 0.000 0.990 283 G CA -0.243 44.966 45.100 0.181 0.000 0.671 283 G HN 0.140 nan 8.290 nan 0.000 0.521 284 I N 1.455 122.073 120.570 0.080 0.000 2.301 284 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 284 I C 1.590 177.612 176.117 -0.159 0.000 1.046 284 I CA -0.297 61.001 61.300 -0.003 0.000 1.282 284 I CB 0.611 38.673 38.000 0.103 0.000 1.409 284 I HN 0.158 nan 8.210 nan 0.000 0.484 285 M N 4.084 123.458 119.600 -0.376 0.000 2.495 285 M HA 0.078 4.558 4.480 -0.000 0.000 0.237 285 M C 0.067 176.318 176.300 -0.082 0.000 1.131 285 M CA 0.231 55.169 55.300 -0.605 0.000 1.032 285 M CB -0.088 31.996 32.600 -0.861 0.000 1.513 285 M HN 0.627 nan 8.290 nan 0.000 0.488 286 S N -0.505 115.215 115.700 0.033 0.000 2.537 286 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 286 S C -0.795 173.964 174.600 0.265 0.000 1.148 286 S CA -0.974 57.344 58.200 0.196 0.000 0.868 286 S CB 2.316 65.577 63.200 0.102 0.000 1.115 286 S HN -0.042 nan 8.310 nan 0.000 0.461 287 V N 2.427 122.564 119.914 0.371 0.000 2.569 287 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 287 V C -1.608 174.601 176.094 0.192 0.000 1.044 287 V CA -0.678 61.774 62.300 0.253 0.000 0.874 287 V CB 1.388 33.313 31.823 0.170 0.000 1.002 287 V HN 0.952 nan 8.190 nan 0.000 0.424 288 Y N 5.115 125.346 120.300 -0.116 0.000 2.518 288 Y HA 0.598 5.148 4.550 -0.000 0.000 0.344 288 Y C -0.228 175.542 175.900 -0.216 0.000 0.982 288 Y CA -0.892 56.980 58.100 -0.380 0.000 1.234 288 Y CB 1.248 39.453 38.460 -0.426 0.000 1.114 288 Y HN 0.441 nan 8.280 nan 0.000 0.515 289 V N 7.997 127.613 119.914 -0.496 0.000 2.334 289 V HA 0.141 4.260 4.120 -0.000 0.000 0.267 289 V C 0.486 176.286 176.094 -0.490 0.000 1.040 289 V CA -0.180 61.828 62.300 -0.487 0.000 0.866 289 V CB 0.859 32.284 31.823 -0.663 0.000 1.019 289 V HN 0.839 nan 8.190 nan 0.000 0.468 290 E N 3.689 123.590 120.200 -0.499 0.000 2.501 290 E HA 0.473 4.823 4.350 -0.000 0.000 0.201 290 E C 0.564 177.012 176.600 -0.253 0.000 1.016 290 E CA 0.091 56.255 56.400 -0.392 0.000 0.920 290 E CB 1.089 30.491 29.700 -0.497 0.000 1.023 290 E HN 0.661 nan 8.360 nan 0.000 0.474 291 G N -0.439 108.094 108.800 -0.445 0.000 2.702 291 G HA2 0.514 4.474 3.960 -0.000 0.000 0.296 291 G HA3 0.514 4.474 3.960 -0.000 0.000 0.296 291 G C -0.449 174.178 174.900 -0.454 0.000 1.463 291 G CA -0.362 44.482 45.100 -0.427 0.000 0.890 291 G HN 0.677 nan 8.290 nan 0.000 0.534 292 G N -0.230 108.362 108.800 -0.347 0.000 3.444 292 G HA2 0.326 4.286 3.960 -0.000 0.000 0.685 292 G HA3 0.326 4.286 3.960 -0.000 0.000 0.685 292 G C 0.937 175.708 174.900 -0.214 0.000 1.145 292 G CA 0.439 45.405 45.100 -0.222 0.000 0.973 292 G HN 2.063 nan 8.290 nan 0.000 0.525 293 S N 1.177 116.831 115.700 -0.077 0.000 2.370 293 S HA 0.016 4.485 4.470 -0.000 0.000 0.226 293 S C 2.740 177.346 174.600 0.010 0.000 1.033 293 S CA 2.029 60.234 58.200 0.008 0.000 1.011 293 S CB -0.241 62.959 63.200 0.000 0.000 0.852 293 S HN 2.212 nan 8.310 nan 0.000 0.457 294 A N 1.473 124.281 122.820 -0.021 0.000 1.902 294 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 294 A C 2.447 180.036 177.584 0.009 0.000 1.181 294 A CA 1.584 53.616 52.037 -0.008 0.000 0.623 294 A CB -1.145 17.844 19.000 -0.018 0.000 0.818 294 A HN 0.452 nan 8.150 nan 0.000 0.443 295 V N -0.220 119.679 119.914 -0.025 0.000 2.295 295 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 295 V C 2.457 178.646 176.094 0.157 0.000 1.049 295 V CA 2.167 64.486 62.300 0.031 0.000 1.024 295 V CB -1.036 30.747 31.823 -0.067 0.000 0.648 295 V HN 0.647 nan 8.190 nan 0.000 0.447 296 H N 0.373 119.466 119.070 0.039 0.000 2.421 296 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 296 H C 2.372 177.722 175.328 0.037 0.000 1.087 296 H CA 1.361 57.408 56.048 -0.001 0.000 1.330 296 H CB -0.767 28.962 29.762 -0.055 0.000 1.388 296 H HN 0.474 nan 8.280 nan 0.000 0.526 297 G N -0.229 108.655 108.800 0.140 0.000 2.418 297 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 297 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 297 G C 2.022 176.942 174.900 0.034 0.000 1.158 297 G CA 1.004 46.132 45.100 0.047 0.000 0.771 297 G HN 0.341 nan 8.290 nan 0.000 0.545 298 S N 0.357 116.094 115.700 0.062 0.000 2.368 298 S HA 0.004 4.473 4.470 -0.000 0.000 0.224 298 S C 1.977 176.594 174.600 0.029 0.000 1.029 298 S CA 0.745 58.946 58.200 0.002 0.000 0.988 298 S CB -0.359 62.808 63.200 -0.055 0.000 0.838 298 S HN 0.348 nan 8.310 nan 0.000 0.462 299 F N 1.265 121.224 119.950 0.016 0.000 2.134 299 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 299 F C 2.359 178.251 175.800 0.152 0.000 1.097 299 F CA 0.828 58.869 58.000 0.070 0.000 1.264 299 F CB -0.568 38.466 39.000 0.057 0.000 1.001 299 F HN 0.008 nan 8.300 nan 0.000 0.479 300 V N -0.153 119.907 119.914 0.244 0.000 2.244 300 V HA -0.279 3.841 4.120 -0.000 0.000 0.244 300 V C 2.571 178.828 176.094 0.271 0.000 1.042 300 V CA 1.641 64.075 62.300 0.224 0.000 1.006 300 V CB -0.541 31.293 31.823 0.019 0.000 0.641 300 V HN 0.152 nan 8.190 nan 0.000 0.446 301 K N 0.189 120.620 120.400 0.052 0.000 2.052 301 K HA -0.227 4.093 4.320 -0.000 0.000 0.215 301 K C 2.038 178.688 176.600 0.084 0.000 1.053 301 K CA 1.880 58.133 56.287 -0.057 0.000 0.934 301 K CB -0.448 31.969 32.500 -0.139 0.000 0.717 301 K HN 0.498 nan 8.250 nan 0.000 0.450 302 E N -0.957 119.284 120.200 0.069 0.000 2.418 302 E HA -0.042 4.308 4.350 -0.000 0.000 0.197 302 E C 0.958 177.617 176.600 0.099 0.000 1.026 302 E CA 0.820 57.249 56.400 0.049 0.000 0.862 302 E CB -0.035 29.644 29.700 -0.036 0.000 0.799 302 E HN 0.548 nan 8.360 nan 0.000 0.518 303 G N 1.228 110.149 108.800 0.202 0.000 2.160 303 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.244 303 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.244 303 G C 0.513 175.457 174.900 0.072 0.000 1.022 303 G CA 0.287 45.477 45.100 0.150 0.000 0.741 303 G HN 0.334 nan 8.290 nan 0.000 0.508 304 C N 1.026 120.457 119.300 0.218 0.000 2.285 304 C HA 0.625 5.085 4.460 -0.000 0.000 0.361 304 C C 0.399 175.603 174.990 0.357 0.000 1.361 304 C CA -0.197 58.944 59.018 0.205 0.000 1.775 304 C CB -2.517 25.294 27.740 0.118 0.000 2.409 304 C HN 0.632 nan 8.230 nan 0.000 0.572 305 F N -1.607 118.375 119.950 0.054 0.000 2.613 305 F HA 0.687 5.214 4.527 -0.000 0.000 0.310 305 F C 0.128 175.803 175.800 -0.208 0.000 1.085 305 F CA -1.091 56.866 58.000 -0.071 0.000 0.945 305 F CB 1.158 40.114 39.000 -0.073 0.000 1.298 305 F HN -0.268 nan 8.300 nan 0.000 0.455 306 Q N 0.313 119.886 119.800 -0.379 0.000 2.316 306 Q HA 0.314 4.654 4.340 -0.000 0.000 0.235 306 Q C -0.735 175.093 176.000 -0.286 0.000 0.863 306 Q CA 0.382 55.853 55.803 -0.553 0.000 0.939 306 Q CB 0.920 28.984 28.738 -1.123 0.000 1.108 306 Q HN 0.796 nan 8.270 nan 0.000 0.522 307 E N -0.142 120.001 120.200 -0.096 0.000 2.335 307 E HA 0.459 4.809 4.350 -0.000 0.000 0.280 307 E C -1.698 174.886 176.600 -0.027 0.000 0.918 307 E CA -0.701 55.702 56.400 0.005 0.000 0.765 307 E CB 1.538 31.284 29.700 0.076 0.000 1.218 307 E HN 0.019 nan 8.360 nan 0.000 0.425 308 I N 5.310 125.801 120.570 -0.131 0.000 2.447 308 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 308 I C -1.662 174.187 176.117 -0.448 0.000 1.023 308 I CA -0.522 60.531 61.300 -0.413 0.000 1.083 308 I CB 1.258 38.913 38.000 -0.576 0.000 1.245 308 I HN 0.533 nan 8.210 nan 0.000 0.434 309 I N 8.236 128.523 120.570 -0.471 0.000 2.411 309 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 309 I C -1.292 174.668 176.117 -0.262 0.000 1.012 309 I CA -0.488 60.592 61.300 -0.366 0.000 1.119 309 I CB 1.018 38.829 38.000 -0.315 0.000 1.261 309 I HN 0.297 nan 8.210 nan 0.000 0.448 310 F N 5.381 125.114 119.950 -0.362 0.000 2.469 310 F HA 0.479 5.006 4.527 -0.000 0.000 0.332 310 F C -0.347 175.038 175.800 -0.692 0.000 1.103 310 F CA -1.391 56.310 58.000 -0.499 0.000 0.979 310 F CB 1.228 39.859 39.000 -0.614 0.000 1.137 310 F HN 0.221 nan 8.300 nan 0.000 0.463 311 Y N 2.855 122.962 120.300 -0.321 0.000 2.331 311 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 311 Y C -0.721 174.941 175.900 -0.396 0.000 0.976 311 Y CA -0.642 57.312 58.100 -0.242 0.000 1.137 311 Y CB 1.064 39.480 38.460 -0.074 0.000 1.172 311 Y HN 0.292 nan 8.280 nan 0.000 0.478 312 F N 2.217 122.273 119.950 0.178 0.000 2.444 312 F HA 0.692 5.219 4.527 -0.000 0.000 0.342 312 F C 0.325 176.185 175.800 0.100 0.000 1.121 312 F CA -1.079 56.985 58.000 0.106 0.000 0.997 312 F CB 1.254 40.294 39.000 0.068 0.000 1.130 312 F HN 0.500 nan 8.300 nan 0.000 0.454 313 A N 4.541 127.520 122.820 0.266 0.000 2.295 313 A HA 0.666 4.986 4.320 -0.000 0.000 0.318 313 A C -2.376 175.294 177.584 0.142 0.000 1.134 313 A CA -1.736 50.405 52.037 0.174 0.000 0.827 313 A CB 0.311 19.391 19.000 0.133 0.000 1.136 313 A HN 0.497 nan 8.150 nan 0.000 0.493 314 P HA 0.214 nan 4.420 nan 0.000 0.230 314 P C -0.936 176.396 177.300 0.054 0.000 1.791 314 P CA 0.440 63.579 63.100 0.065 0.000 1.020 314 P CB -0.522 31.209 31.700 0.051 0.000 1.977 315 K N 1.427 121.863 120.400 0.060 0.000 2.551 315 K HA 0.554 4.873 4.320 -0.000 0.000 0.269 315 K C -0.901 175.725 176.600 0.044 0.000 0.949 315 K CA -0.900 55.418 56.287 0.051 0.000 0.849 315 K CB 2.220 34.759 32.500 0.066 0.000 1.411 315 K HN 0.111 nan 8.250 nan 0.000 0.432 316 L N 3.167 124.410 121.223 0.033 0.000 2.343 316 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 316 L C -0.713 176.174 176.870 0.028 0.000 0.996 316 L CA -0.695 54.159 54.840 0.025 0.000 0.831 316 L CB 1.271 43.336 42.059 0.011 0.000 1.232 316 L HN 0.436 nan 8.230 nan 0.000 0.413 317 I N 2.446 123.034 120.570 0.031 0.000 2.331 317 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 317 I C 1.123 177.252 176.117 0.020 0.000 0.998 317 I CA -0.120 61.199 61.300 0.031 0.000 1.267 317 I CB 1.625 39.646 38.000 0.036 0.000 1.386 317 I HN 0.654 nan 8.210 nan 0.000 0.476 318 G N 3.779 112.590 108.800 0.019 0.000 2.570 318 G HA2 0.575 4.535 3.960 -0.000 0.000 0.276 318 G HA3 0.575 4.535 3.960 -0.000 0.000 0.276 318 G C -0.064 174.840 174.900 0.006 0.000 1.346 318 G CA -0.061 45.045 45.100 0.010 0.000 1.034 318 G HN 0.984 nan 8.290 nan 0.000 0.512 319 G N -2.491 106.305 108.800 -0.008 0.000 2.151 319 G HA2 0.308 4.267 3.960 -0.000 0.000 0.183 319 G HA3 0.308 4.267 3.960 -0.000 0.000 0.183 319 G C -0.027 174.830 174.900 -0.071 0.000 1.472 319 G CA 0.315 45.403 45.100 -0.020 0.000 1.060 319 G HN 0.648 nan 8.290 nan 0.000 0.641 320 T N 0.970 115.436 114.554 -0.148 0.000 2.983 320 T HA 0.089 4.439 4.350 -0.000 0.000 0.250 320 T C 1.568 176.042 174.700 -0.377 0.000 1.037 320 T CA 1.054 62.976 62.100 -0.298 0.000 1.142 320 T CB -0.072 68.530 68.868 -0.444 0.000 0.876 320 T HN 0.612 nan 8.240 nan 0.000 0.455 321 H N 0.504 119.574 119.070 -0.000 0.000 2.529 321 H HA 0.566 5.122 4.556 -0.000 0.000 0.277 321 H C 0.740 176.065 175.328 -0.004 0.000 1.004 321 H CA -0.321 55.725 56.048 -0.002 0.000 1.167 321 H CB -0.094 29.667 29.762 -0.002 0.000 1.445 321 H HN 0.262 nan 8.280 nan 0.000 0.554 322 A N 3.390 126.241 122.820 0.051 0.000 2.388 322 A HA 0.322 4.642 4.320 -0.000 0.000 0.257 322 A C -2.010 175.585 177.584 0.018 0.000 1.095 322 A CA -1.255 50.803 52.037 0.035 0.000 0.791 322 A CB 0.309 19.321 19.000 0.019 0.000 1.029 322 A HN 0.004 nan 8.150 nan 0.000 0.489 323 P HA 0.212 nan 4.420 nan 0.000 0.280 323 P C -0.297 176.996 177.300 -0.012 0.000 1.244 323 P CA 0.006 63.107 63.100 0.000 0.000 0.784 323 P CB 1.206 32.903 31.700 -0.005 0.000 0.913 324 S N 2.030 117.720 115.700 -0.015 0.000 2.681 324 S HA 0.246 4.715 4.470 -0.000 0.000 0.270 324 S C 1.798 176.369 174.600 -0.048 0.000 1.209 324 S CA -0.733 57.451 58.200 -0.026 0.000 0.988 324 S CB 0.386 63.577 63.200 -0.015 0.000 1.006 324 S HN 0.396 nan 8.310 nan 0.000 0.558 325 L N 0.465 121.632 121.223 -0.094 0.000 2.013 325 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 325 L C 0.128 176.962 176.870 -0.061 0.000 1.073 325 L CA 1.168 55.898 54.840 -0.183 0.000 0.753 325 L CB -0.086 41.721 42.059 -0.420 0.000 0.890 325 L HN 0.440 nan 8.230 nan 0.000 0.432 326 I N -0.872 119.692 120.570 -0.011 0.000 2.418 326 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 326 I C 0.167 176.293 176.117 0.016 0.000 1.008 326 I CA -0.026 61.297 61.300 0.037 0.000 1.104 326 I CB 1.360 39.393 38.000 0.056 0.000 1.264 326 I HN 0.068 nan 8.210 nan 0.000 0.438 327 S N 4.030 119.738 115.700 0.012 0.000 2.795 327 S HA 1.007 5.477 4.470 -0.000 0.000 0.308 327 S C 0.253 174.841 174.600 -0.020 0.000 1.098 327 S CA 0.008 58.205 58.200 -0.006 0.000 0.934 327 S CB 2.193 65.390 63.200 -0.006 0.000 1.300 327 S HN 1.303 nan 8.310 nan 0.000 0.566 328 G N 0.435 109.219 108.800 -0.025 0.000 2.475 328 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.223 328 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.223 328 G C 0.262 175.128 174.900 -0.057 0.000 1.201 328 G CA 0.225 45.301 45.100 -0.039 0.000 0.962 328 G HN 0.701 nan 8.290 nan 0.000 0.586 329 E N 0.596 120.745 120.200 -0.085 0.000 2.021 329 E HA 0.314 4.664 4.350 -0.000 0.000 0.189 329 E C 1.580 178.096 176.600 -0.141 0.000 0.980 329 E CA 1.116 57.457 56.400 -0.099 0.000 0.803 329 E CB -0.297 29.340 29.700 -0.105 0.000 0.766 329 E HN 2.048 nan 8.360 nan 0.000 0.449 330 G N 0.733 109.374 108.800 -0.264 0.000 2.782 330 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.228 330 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.228 330 G C -0.632 174.016 174.900 -0.419 0.000 1.372 330 G CA -0.360 44.515 45.100 -0.375 0.000 0.862 330 G HN 0.154 nan 8.290 nan 0.000 0.547 331 F N 0.622 120.587 119.950 0.025 0.000 2.404 331 F HA 0.487 5.014 4.527 -0.000 0.000 0.339 331 F C 1.812 177.622 175.800 0.017 0.000 1.105 331 F CA -0.641 57.372 58.000 0.021 0.000 1.087 331 F CB 1.706 40.721 39.000 0.024 0.000 1.143 331 F HN 0.462 nan 8.300 nan 0.000 0.491 332 Q N 0.763 120.677 119.800 0.189 0.000 2.250 332 Q HA 0.086 4.426 4.340 -0.000 0.000 0.200 332 Q C -0.024 176.032 176.000 0.094 0.000 0.941 332 Q CA 0.638 56.505 55.803 0.108 0.000 0.872 332 Q CB 0.328 29.108 28.738 0.071 0.000 0.965 332 Q HN 0.545 nan 8.270 nan 0.000 0.480 333 S N 0.634 116.392 115.700 0.098 0.000 2.503 333 S HA 0.276 4.746 4.470 -0.000 0.000 0.301 333 S C 0.683 175.306 174.600 0.039 0.000 1.087 333 S CA -0.529 57.705 58.200 0.056 0.000 1.042 333 S CB 1.399 64.621 63.200 0.036 0.000 1.043 333 S HN 0.104 nan 8.310 nan 0.000 0.489 334 M N 2.395 122.008 119.600 0.022 0.000 2.629 334 M HA -0.082 4.397 4.480 -0.000 0.000 0.257 334 M C 1.833 178.113 176.300 -0.033 0.000 1.071 334 M CA 1.183 56.483 55.300 -0.000 0.000 1.077 334 M CB -1.273 31.329 32.600 0.004 0.000 1.423 334 M HN 0.753 nan 8.290 nan 0.000 0.508 335 K N -1.074 119.310 120.400 -0.028 0.000 2.314 335 K HA -0.037 4.283 4.320 -0.000 0.000 0.198 335 K C 0.530 177.084 176.600 -0.077 0.000 1.045 335 K CA 0.914 57.175 56.287 -0.043 0.000 0.988 335 K CB 0.085 32.571 32.500 -0.022 0.000 0.783 335 K HN 0.168 nan 8.250 nan 0.000 0.484 336 D N 1.857 122.203 120.400 -0.089 0.000 2.349 336 D HA -0.011 4.629 4.640 -0.000 0.000 0.214 336 D C 0.063 176.095 176.300 -0.447 0.000 1.063 336 D CA 0.111 54.018 54.000 -0.154 0.000 0.847 336 D CB 0.996 41.782 40.800 -0.024 0.000 0.933 336 D HN 0.111 nan 8.370 nan 0.000 0.513 337 V N 2.061 121.723 119.914 -0.421 0.000 2.408 337 V HA 0.283 4.402 4.120 -0.000 0.000 0.267 337 V C -2.436 173.391 176.094 -0.445 0.000 1.047 337 V CA -1.496 60.403 62.300 -0.668 0.000 0.937 337 V CB 0.991 32.648 31.823 -0.276 0.000 0.999 337 V HN -0.208 nan 8.190 nan 0.000 0.472 338 P HA 0.186 nan 4.420 nan 0.000 0.268 338 P C -0.801 176.408 177.300 -0.152 0.000 1.208 338 P CA -0.169 62.786 63.100 -0.242 0.000 0.777 338 P CB 0.459 32.057 31.700 -0.171 0.000 0.875 339 L N 3.257 124.411 121.223 -0.115 0.000 2.289 339 L HA 0.326 4.666 4.340 -0.000 0.000 0.285 339 L C -0.739 176.072 176.870 -0.098 0.000 1.049 339 L CA 0.018 54.800 54.840 -0.096 0.000 0.804 339 L CB 0.228 42.238 42.059 -0.081 0.000 1.195 339 L HN 0.192 nan 8.230 nan 0.000 0.428 340 L N 3.501 124.649 121.223 -0.126 0.000 2.421 340 L HA 0.566 4.906 4.340 -0.000 0.000 0.267 340 L C -0.472 176.280 176.870 -0.197 0.000 1.036 340 L CA -0.761 53.985 54.840 -0.157 0.000 0.829 340 L CB 1.550 43.486 42.059 -0.206 0.000 1.437 340 L HN 0.695 nan 8.230 nan 0.000 0.488 341 Q N 0.330 120.008 119.800 -0.205 0.000 2.274 341 Q HA 0.345 4.685 4.340 -0.000 0.000 0.268 341 Q C -1.676 174.229 176.000 -0.158 0.000 1.015 341 Q CA -0.594 55.120 55.803 -0.149 0.000 0.775 341 Q CB 1.659 30.363 28.738 -0.056 0.000 1.256 341 Q HN 0.308 nan 8.270 nan 0.000 0.442 342 F N 2.320 122.273 119.950 0.006 0.000 2.578 342 F HA 0.081 4.608 4.527 -0.000 0.000 0.381 342 F C 1.442 177.246 175.800 0.007 0.000 1.069 342 F CA 0.761 58.764 58.000 0.005 0.000 1.231 342 F CB 1.322 40.329 39.000 0.011 0.000 1.086 342 F HN 0.645 nan 8.300 nan 0.000 0.564 343 T N 0.969 115.642 114.554 0.199 0.000 2.990 343 T HA 0.070 4.420 4.350 -0.000 0.000 0.250 343 T C -0.689 174.082 174.700 0.118 0.000 1.041 343 T CA 0.346 62.519 62.100 0.122 0.000 1.010 343 T CB -0.173 68.745 68.868 0.082 0.000 1.003 343 T HN 0.659 nan 8.240 nan 0.000 0.499 344 D N -0.425 120.061 120.400 0.143 0.000 2.722 344 D HA 0.337 4.977 4.640 -0.000 0.000 0.231 344 D C -1.902 174.430 176.300 0.054 0.000 1.218 344 D CA -0.516 53.535 54.000 0.086 0.000 0.753 344 D CB 1.071 41.913 40.800 0.071 0.000 1.471 344 D HN 0.061 nan 8.370 nan 0.000 0.455 345 I N 2.121 122.697 120.570 0.011 0.000 2.497 345 I HA 0.404 4.574 4.170 -0.000 0.000 0.284 345 I C -0.777 175.338 176.117 -0.002 0.000 1.060 345 I CA -0.465 60.819 61.300 -0.026 0.000 1.071 345 I CB 2.198 40.151 38.000 -0.078 0.000 1.216 345 I HN 0.175 nan 8.210 nan 0.000 0.442 346 T N 4.349 118.908 114.554 0.009 0.000 2.886 346 T HA 0.358 4.707 4.350 -0.000 0.000 0.292 346 T C -0.595 174.132 174.700 0.045 0.000 1.012 346 T CA -0.701 61.416 62.100 0.028 0.000 0.982 346 T CB 2.354 71.247 68.868 0.042 0.000 1.018 346 T HN 0.409 nan 8.240 nan 0.000 0.451 347 Q N 1.997 121.826 119.800 0.048 0.000 2.274 347 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 347 Q C -1.084 174.963 176.000 0.078 0.000 0.927 347 Q CA -0.478 55.362 55.803 0.063 0.000 0.939 347 Q CB 1.083 29.849 28.738 0.045 0.000 1.201 347 Q HN 0.480 nan 8.270 nan 0.000 0.426 348 I N 2.297 122.932 120.570 0.108 0.000 2.410 348 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 348 I C 0.817 176.992 176.117 0.096 0.000 1.009 348 I CA -0.050 61.317 61.300 0.112 0.000 1.111 348 I CB 1.501 39.602 38.000 0.170 0.000 1.262 348 I HN 0.835 nan 8.210 nan 0.000 0.443 349 G N 5.923 114.763 108.800 0.068 0.000 2.634 349 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.309 349 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.309 349 G C 0.984 175.920 174.900 0.059 0.000 1.265 349 G CA 0.620 45.753 45.100 0.055 0.000 0.998 349 G HN 0.807 nan 8.290 nan 0.000 0.551 350 R N 1.415 121.951 120.500 0.060 0.000 2.317 350 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 350 R C -0.357 175.991 176.300 0.081 0.000 0.914 350 R CA 1.010 57.146 56.100 0.059 0.000 1.060 350 R CB -0.092 30.236 30.300 0.047 0.000 1.015 350 R HN 0.513 nan 8.270 nan 0.000 0.498 351 D N 1.289 121.753 120.400 0.107 0.000 2.388 351 D HA 0.395 5.034 4.640 -0.000 0.000 0.254 351 D C -0.088 176.307 176.300 0.157 0.000 1.111 351 D CA -0.431 53.658 54.000 0.149 0.000 0.993 351 D CB 1.690 42.601 40.800 0.185 0.000 1.118 351 D HN 0.013 nan 8.370 nan 0.000 0.502 352 I N 0.822 121.505 120.570 0.188 0.000 2.436 352 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 352 I C 0.142 176.342 176.117 0.138 0.000 1.010 352 I CA -0.730 60.664 61.300 0.156 0.000 1.098 352 I CB 1.745 39.834 38.000 0.148 0.000 1.266 352 I HN -0.082 nan 8.210 nan 0.000 0.434 353 K N 7.931 128.351 120.400 0.033 0.000 2.240 353 K HA 0.565 4.885 4.320 -0.000 0.000 0.271 353 K C -1.475 175.065 176.600 -0.100 0.000 1.018 353 K CA -0.510 55.666 56.287 -0.186 0.000 0.874 353 K CB 1.055 33.368 32.500 -0.311 0.000 1.098 353 K HN 0.602 nan 8.250 nan 0.000 0.458 354 L N 3.558 124.737 121.223 -0.073 0.000 2.313 354 L HA 0.327 4.667 4.340 -0.000 0.000 0.283 354 L C 0.163 177.050 176.870 0.027 0.000 1.013 354 L CA -0.721 54.155 54.840 0.059 0.000 0.816 354 L CB 1.849 44.067 42.059 0.264 0.000 1.236 354 L HN 0.666 nan 8.230 nan 0.000 0.419 355 T N 1.885 116.489 114.554 0.084 0.000 2.841 355 T HA 0.857 5.207 4.350 -0.000 0.000 0.283 355 T C -0.702 174.065 174.700 0.111 0.000 1.000 355 T CA -0.343 61.774 62.100 0.029 0.000 0.977 355 T CB 1.764 70.637 68.868 0.007 0.000 0.979 355 T HN 0.742 nan 8.240 nan 0.000 0.446 356 A N 3.800 126.607 122.820 -0.022 0.000 2.566 356 A HA 0.910 5.230 4.320 -0.000 0.000 0.292 356 A C -1.087 176.456 177.584 -0.068 0.000 1.112 356 A CA -0.970 51.014 52.037 -0.088 0.000 0.707 356 A CB 1.621 20.425 19.000 -0.326 0.000 1.302 356 A HN 0.852 nan 8.150 nan 0.000 0.409 357 K N 0.748 121.108 120.400 -0.066 0.000 2.482 357 K HA 0.599 4.919 4.320 -0.000 0.000 0.257 357 K C -2.879 173.673 176.600 -0.081 0.000 0.969 357 K CA -1.958 54.303 56.287 -0.044 0.000 0.842 357 K CB 2.475 34.960 32.500 -0.025 0.000 1.359 357 K HN 0.525 nan 8.250 nan 0.000 0.441 358 P HA -0.078 nan 4.420 nan 0.000 0.271 358 P C -0.250 176.981 177.300 -0.115 0.000 1.244 358 P CA 0.360 63.358 63.100 -0.169 0.000 0.793 358 P CB 0.083 31.584 31.700 -0.332 0.000 0.984 359 T N 0.000 114.490 114.554 -0.107 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 359 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 359 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658