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 3i7r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI REATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 0.000 175.828 176.300 -0.787 0.000 1.140 1 M CA 0.000 54.879 55.300 -0.702 0.000 0.988 1 M CB 0.000 32.404 32.600 -0.327 0.000 1.302 2 F N 1.566 121.475 119.950 -0.069 0.000 2.805 2 F HA 0.298 4.825 4.527 0.000 0.000 0.317 2 F C 0.799 176.559 175.800 -0.066 0.000 1.146 2 F CA -0.283 57.667 58.000 -0.084 0.000 1.265 2 F CB 0.848 39.780 39.000 -0.114 0.000 0.992 2 F HN 0.484 nan 8.300 nan 0.000 0.511 3 T N -2.932 111.649 114.554 0.045 0.000 2.887 3 T HA 0.843 5.193 4.350 -0.000 0.000 0.292 3 T C 0.413 175.131 174.700 0.031 0.000 1.087 3 T CA -0.319 61.819 62.100 0.063 0.000 1.009 3 T CB 1.708 70.616 68.868 0.066 0.000 1.203 3 T HN 0.543 nan 8.240 nan 0.000 0.518 4 G N 0.902 109.735 108.800 0.054 0.000 2.525 4 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.248 4 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.248 4 G C 0.063 174.974 174.900 0.019 0.000 1.238 4 G CA -0.059 45.061 45.100 0.033 0.000 0.926 4 G HN 1.698 nan 8.290 nan 0.000 0.574 5 S N 0.152 115.856 115.700 0.007 0.000 2.416 5 S HA 0.621 5.091 4.470 -0.000 0.000 0.287 5 S C 0.257 174.840 174.600 -0.028 0.000 1.139 5 S CA -0.528 57.672 58.200 0.001 0.000 1.058 5 S CB -0.454 62.757 63.200 0.017 0.000 0.967 5 S HN 0.629 nan 8.310 nan 0.000 0.495 6 I N 4.914 125.458 120.570 -0.044 0.000 2.404 6 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 6 I C -0.140 175.919 176.117 -0.096 0.000 0.992 6 I CA -0.956 60.297 61.300 -0.079 0.000 1.149 6 I CB 1.946 39.903 38.000 -0.072 0.000 1.315 6 I HN 0.314 nan 8.210 nan 0.000 0.446 7 V N 6.462 126.281 119.914 -0.159 0.000 2.465 7 V HA 0.571 4.691 4.120 -0.000 0.000 0.279 7 V C 0.466 176.469 176.094 -0.152 0.000 1.045 7 V CA -0.346 61.850 62.300 -0.174 0.000 0.938 7 V CB 1.442 33.035 31.823 -0.383 0.000 0.986 7 V HN 0.837 nan 8.190 nan 0.000 0.467 8 A N 7.952 130.716 122.820 -0.093 0.000 2.666 8 A HA 0.443 4.763 4.320 -0.000 0.000 0.312 8 A C -0.022 177.526 177.584 -0.060 0.000 1.471 8 A CA -0.192 51.796 52.037 -0.081 0.000 1.134 8 A CB -0.377 18.587 19.000 -0.059 0.000 1.129 8 A HN 0.920 nan 8.150 nan 0.000 0.539 9 I N 3.784 124.306 120.570 -0.080 0.000 2.519 9 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 9 I C 0.633 176.737 176.117 -0.021 0.000 1.047 9 I CA -0.450 60.821 61.300 -0.049 0.000 1.381 9 I CB 1.338 39.297 38.000 -0.068 0.000 1.417 9 I HN 0.571 nan 8.210 nan 0.000 0.540 10 V N 3.650 123.567 119.914 0.005 0.000 2.963 10 V HA 0.176 4.296 4.120 -0.000 0.000 0.306 10 V C 0.232 176.324 176.094 -0.004 0.000 1.077 10 V CA -0.251 62.049 62.300 -0.001 0.000 1.124 10 V CB 0.725 32.551 31.823 0.004 0.000 0.987 10 V HN 0.770 nan 8.190 nan 0.000 0.487 11 T N 6.566 121.113 114.554 -0.012 0.000 2.891 11 T HA 0.383 4.733 4.350 -0.000 0.000 0.315 11 T C -2.397 172.300 174.700 -0.004 0.000 1.054 11 T CA -0.700 61.394 62.100 -0.010 0.000 0.958 11 T CB 0.605 69.461 68.868 -0.020 0.000 1.008 11 T HN 0.812 nan 8.240 nan 0.000 0.521 12 P HA 0.300 nan 4.420 nan 0.000 0.271 12 P C -0.717 176.582 177.300 -0.003 0.000 1.216 12 P CA -0.309 62.787 63.100 -0.006 0.000 0.771 12 P CB 0.649 32.343 31.700 -0.010 0.000 0.864 13 M N 1.824 121.422 119.600 -0.003 0.000 2.530 13 M HA 0.279 4.759 4.480 -0.000 0.000 0.307 13 M C 0.309 176.609 176.300 -0.001 0.000 1.161 13 M CA -0.848 54.452 55.300 0.001 0.000 0.903 13 M CB 1.873 34.475 32.600 0.004 0.000 1.711 13 M HN 0.301 nan 8.290 nan 0.000 0.451 14 D N 0.920 121.320 120.400 0.001 0.000 2.380 14 D HA 0.021 4.661 4.640 -0.000 0.000 0.254 14 D C 0.621 176.923 176.300 0.003 0.000 1.288 14 D CA -0.213 53.787 54.000 0.000 0.000 1.008 14 D CB 0.417 41.217 40.800 0.001 0.000 1.099 14 D HN 0.632 nan 8.370 nan 0.000 0.537 15 E N -0.435 119.767 120.200 0.004 0.000 2.409 15 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 15 E C 0.961 177.565 176.600 0.007 0.000 1.024 15 E CA 0.700 57.104 56.400 0.007 0.000 0.861 15 E CB -0.330 29.374 29.700 0.007 0.000 0.788 15 E HN 0.521 nan 8.360 nan 0.000 0.521 16 K N 0.020 120.423 120.400 0.006 0.000 2.404 16 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 16 K C 0.890 177.495 176.600 0.007 0.000 1.023 16 K CA 0.425 56.716 56.287 0.006 0.000 1.094 16 K CB 0.577 33.080 32.500 0.006 0.000 0.841 16 K HN 0.245 nan 8.250 nan 0.000 0.523 17 G N 1.725 110.530 108.800 0.007 0.000 2.143 17 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 17 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 17 G C -0.502 174.403 174.900 0.009 0.000 0.981 17 G CA -0.146 44.959 45.100 0.008 0.000 0.665 17 G HN 0.402 nan 8.290 nan 0.000 0.528 18 N N -0.665 118.040 118.700 0.009 0.000 2.498 18 N HA 0.475 5.215 4.740 -0.000 0.000 0.287 18 N C 0.321 175.837 175.510 0.011 0.000 1.097 18 N CA -0.331 52.726 53.050 0.012 0.000 0.973 18 N CB 2.468 40.962 38.487 0.012 0.000 1.153 18 N HN 0.219 nan 8.380 nan 0.000 0.472 19 V N 2.198 122.121 119.914 0.014 0.000 2.617 19 V HA -0.068 4.052 4.120 -0.000 0.000 0.304 19 V C -0.169 175.931 176.094 0.011 0.000 1.040 19 V CA -0.073 62.235 62.300 0.013 0.000 1.149 19 V CB -0.026 31.809 31.823 0.020 0.000 0.914 19 V HN 0.814 nan 8.190 nan 0.000 0.487 20 C N 8.034 127.338 119.300 0.006 0.000 2.223 20 C HA 0.428 4.888 4.460 -0.000 0.000 0.324 20 C C 1.638 176.632 174.990 0.005 0.000 1.196 20 C CA -0.527 58.492 59.018 0.003 0.000 1.628 20 C CB -0.213 27.525 27.740 -0.003 0.000 2.229 20 C HN 1.136 nan 8.230 nan 0.000 0.486 21 R N 3.783 124.288 120.500 0.008 0.000 2.081 21 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 21 R C 2.091 178.395 176.300 0.007 0.000 1.131 21 R CA 1.993 58.099 56.100 0.011 0.000 0.960 21 R CB -0.109 30.198 30.300 0.012 0.000 0.856 21 R HN 0.870 nan 8.270 nan 0.000 0.436 22 A N -0.184 122.637 122.820 0.002 0.000 1.933 22 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 22 A C 2.134 179.714 177.584 -0.007 0.000 1.175 22 A CA 1.817 53.852 52.037 -0.003 0.000 0.628 22 A CB -0.333 18.662 19.000 -0.007 0.000 0.814 22 A HN 0.395 nan 8.150 nan 0.000 0.444 23 S N -0.686 115.008 115.700 -0.010 0.000 2.406 23 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 23 S C 1.778 176.376 174.600 -0.003 0.000 1.020 23 S CA 1.095 59.284 58.200 -0.017 0.000 0.965 23 S CB -0.266 62.919 63.200 -0.024 0.000 0.798 23 S HN 0.449 nan 8.310 nan 0.000 0.488 24 L N 2.415 123.643 121.223 0.008 0.000 2.056 24 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 24 L C 2.147 179.038 176.870 0.033 0.000 1.078 24 L CA 1.792 56.646 54.840 0.023 0.000 0.749 24 L CB -0.677 41.394 42.059 0.021 0.000 0.901 24 L HN 0.141 nan 8.230 nan 0.000 0.433 25 K N -0.351 120.063 120.400 0.023 0.000 2.032 25 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 25 K C 2.332 178.950 176.600 0.031 0.000 1.048 25 K CA 2.005 58.307 56.287 0.025 0.000 0.927 25 K CB -0.192 32.317 32.500 0.015 0.000 0.712 25 K HN 0.266 nan 8.250 nan 0.000 0.441 26 K N 0.594 121.004 120.400 0.017 0.000 2.032 26 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 26 K C 2.206 178.831 176.600 0.040 0.000 1.048 26 K CA 1.668 57.962 56.287 0.010 0.000 0.927 26 K CB -0.145 32.340 32.500 -0.025 0.000 0.712 26 K HN 0.165 nan 8.250 nan 0.000 0.441 27 L N 0.672 121.926 121.223 0.051 0.000 2.042 27 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 27 L C 2.393 179.404 176.870 0.235 0.000 1.076 27 L CA 1.306 56.224 54.840 0.129 0.000 0.749 27 L CB -0.415 41.729 42.059 0.142 0.000 0.893 27 L HN 0.255 nan 8.230 nan 0.000 0.432 28 I N -0.471 120.199 120.570 0.166 0.000 2.202 28 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 28 I C 2.141 178.323 176.117 0.109 0.000 1.091 28 I CA 1.104 62.495 61.300 0.153 0.000 1.368 28 I CB -0.451 37.599 38.000 0.083 0.000 1.058 28 I HN 0.244 nan 8.210 nan 0.000 0.410 29 D N 0.290 120.735 120.400 0.075 0.000 2.158 29 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 29 D C 1.906 178.235 176.300 0.047 0.000 0.995 29 D CA 1.459 55.488 54.000 0.049 0.000 0.846 29 D CB -0.417 40.406 40.800 0.039 0.000 0.941 29 D HN 0.385 nan 8.370 nan 0.000 0.456 30 Y N 1.424 121.672 120.300 -0.087 0.000 2.145 30 Y HA -0.249 4.300 4.550 -0.000 0.000 0.286 30 Y C 2.364 178.128 175.900 -0.228 0.000 1.145 30 Y CA 1.774 59.766 58.100 -0.180 0.000 1.148 30 Y CB -0.410 37.891 38.460 -0.266 0.000 0.981 30 Y HN 0.138 nan 8.280 nan 0.000 0.507 31 H N -1.230 117.743 119.070 -0.162 0.000 2.395 31 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 31 H C 2.547 177.773 175.328 -0.170 0.000 1.070 31 H CA 1.579 57.482 56.048 -0.241 0.000 1.356 31 H CB -0.520 29.181 29.762 -0.100 0.000 1.401 31 H HN 0.331 nan 8.280 nan 0.000 0.524 32 V N 1.316 121.228 119.914 -0.003 0.000 2.287 32 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 32 V C 2.787 178.842 176.094 -0.064 0.000 1.053 32 V CA 1.780 64.065 62.300 -0.026 0.000 1.027 32 V CB -0.957 30.860 31.823 -0.009 0.000 0.646 32 V HN 0.463 nan 8.190 nan 0.000 0.447 33 A N -0.884 121.883 122.820 -0.088 0.000 2.067 33 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 33 A C 2.269 179.773 177.584 -0.133 0.000 1.158 33 A CA 1.827 53.810 52.037 -0.090 0.000 0.661 33 A CB -0.320 18.643 19.000 -0.061 0.000 0.801 33 A HN 0.525 nan 8.150 nan 0.000 0.452 34 S N -1.716 113.848 115.700 -0.228 0.000 2.556 34 S HA 0.382 4.852 4.470 -0.000 0.000 0.216 34 S C 1.268 175.783 174.600 -0.143 0.000 0.970 34 S CA 0.569 58.621 58.200 -0.246 0.000 0.912 34 S CB 0.310 63.205 63.200 -0.508 0.000 0.790 34 S HN 1.571 nan 8.310 nan 0.000 0.504 35 G N 2.339 111.078 108.800 -0.102 0.000 2.147 35 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 35 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 35 G C 0.081 174.954 174.900 -0.045 0.000 1.005 35 G CA 0.170 45.233 45.100 -0.061 0.000 0.713 35 G HN 0.440 nan 8.290 nan 0.000 0.515 36 T N 0.844 115.377 114.554 -0.034 0.000 2.934 36 T HA 0.350 4.700 4.350 -0.000 0.000 0.306 36 T C 1.705 176.377 174.700 -0.048 0.000 1.042 36 T CA 0.641 62.732 62.100 -0.016 0.000 1.145 36 T CB 1.348 70.239 68.868 0.039 0.000 0.982 36 T HN 0.245 nan 8.240 nan 0.000 0.544 37 S N 1.509 117.173 115.700 -0.060 0.000 2.395 37 S HA 0.321 4.791 4.470 -0.000 0.000 0.225 37 S C 0.889 175.419 174.600 -0.116 0.000 1.027 37 S CA 0.568 58.719 58.200 -0.082 0.000 0.965 37 S CB 0.048 63.203 63.200 -0.075 0.000 0.812 37 S HN 0.964 nan 8.310 nan 0.000 0.482 38 A N -0.029 122.718 122.820 -0.121 0.000 2.601 38 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 38 A C -1.765 175.728 177.584 -0.151 0.000 1.075 38 A CA -0.727 51.226 52.037 -0.140 0.000 0.671 38 A CB 0.706 19.605 19.000 -0.168 0.000 1.277 38 A HN 0.183 nan 8.150 nan 0.000 0.417 39 I N 1.042 121.526 120.570 -0.144 0.000 2.378 39 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 39 I C -0.697 175.346 176.117 -0.124 0.000 0.992 39 I CA -0.932 60.270 61.300 -0.163 0.000 1.154 39 I CB 1.919 39.833 38.000 -0.143 0.000 1.315 39 I HN 0.331 nan 8.210 nan 0.000 0.448 40 V N 5.410 125.249 119.914 -0.125 0.000 2.385 40 V HA 0.180 4.300 4.120 -0.000 0.000 0.269 40 V C 0.349 176.383 176.094 -0.099 0.000 1.043 40 V CA -0.120 62.118 62.300 -0.103 0.000 0.906 40 V CB 1.288 33.045 31.823 -0.109 0.000 0.995 40 V HN 0.756 nan 8.190 nan 0.000 0.467 41 S N 4.001 119.644 115.700 -0.096 0.000 2.442 41 S HA 0.466 4.936 4.470 -0.000 0.000 0.297 41 S C 0.187 174.721 174.600 -0.110 0.000 1.131 41 S CA -0.399 57.745 58.200 -0.093 0.000 1.092 41 S CB 0.889 64.035 63.200 -0.088 0.000 0.998 41 S HN 1.054 nan 8.310 nan 0.000 0.478 42 V N 3.778 123.614 119.914 -0.131 0.000 5.767 42 V HA -0.195 3.925 4.120 -0.000 0.000 0.311 42 V C 1.032 177.035 176.094 -0.152 0.000 0.532 42 V CA 1.047 63.210 62.300 -0.229 0.000 0.659 42 V CB -2.591 28.901 31.823 -0.553 0.000 0.353 42 V HN 0.967 nan 8.190 nan 0.000 1.082 43 G N 0.142 108.901 108.800 -0.068 0.000 2.531 43 G HA2 0.454 4.414 3.960 -0.000 0.000 0.281 43 G HA3 0.454 4.414 3.960 -0.000 0.000 0.281 43 G C 0.990 175.901 174.900 0.019 0.000 1.382 43 G CA 0.416 45.514 45.100 -0.002 0.000 1.045 43 G HN 0.403 nan 8.290 nan 0.000 0.533 44 T N 0.297 114.901 114.554 0.083 0.000 2.624 44 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 44 T C 2.541 177.269 174.700 0.046 0.000 1.041 44 T CA 2.236 64.388 62.100 0.086 0.000 1.159 44 T CB -0.609 68.359 68.868 0.166 0.000 0.863 44 T HN 0.446 nan 8.240 nan 0.000 0.434 45 T N 0.859 115.438 114.554 0.042 0.000 2.929 45 T HA 0.029 4.379 4.350 -0.000 0.000 0.271 45 T C 1.937 176.634 174.700 -0.004 0.000 1.085 45 T CA 1.095 63.208 62.100 0.021 0.000 1.125 45 T CB -0.412 68.466 68.868 0.017 0.000 0.874 45 T HN 0.533 nan 8.240 nan 0.000 0.494 46 G N 0.437 109.225 108.800 -0.021 0.000 3.233 46 G HA2 0.215 4.175 3.960 -0.000 0.000 0.227 46 G HA3 0.215 4.175 3.960 -0.000 0.000 0.227 46 G C 0.097 174.969 174.900 -0.047 0.000 1.175 46 G CA -0.330 44.745 45.100 -0.041 0.000 0.781 46 G HN 0.536 nan 8.290 nan 0.000 0.542 47 E N -0.125 120.058 120.200 -0.028 0.000 2.416 47 E HA -0.272 4.078 4.350 -0.000 0.000 0.249 47 E C 1.863 178.441 176.600 -0.036 0.000 1.124 47 E CA 0.240 56.626 56.400 -0.023 0.000 0.732 47 E CB -1.511 28.180 29.700 -0.015 0.000 1.286 47 E HN 0.624 nan 8.360 nan 0.000 0.394 48 S N -0.765 114.906 115.700 -0.048 0.000 2.387 48 S HA -0.274 4.196 4.470 -0.000 0.000 0.230 48 S C 2.175 176.788 174.600 0.021 0.000 1.035 48 S CA 1.128 59.304 58.200 -0.040 0.000 1.014 48 S CB -0.200 63.005 63.200 0.008 0.000 0.836 48 S HN 0.556 nan 8.310 nan 0.000 0.466 49 A N 1.852 124.666 122.820 -0.011 0.000 1.986 49 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 49 A C 2.386 179.963 177.584 -0.013 0.000 1.171 49 A CA 2.119 54.138 52.037 -0.031 0.000 0.640 49 A CB -1.198 17.764 19.000 -0.063 0.000 0.811 49 A HN 0.887 nan 8.150 nan 0.000 0.451 50 T N -3.393 111.158 114.554 -0.006 0.000 3.084 50 T HA 0.578 4.928 4.350 -0.000 0.000 0.270 50 T C 0.104 174.809 174.700 0.009 0.000 1.008 50 T CA -0.397 61.701 62.100 -0.003 0.000 0.900 50 T CB -0.315 68.549 68.868 -0.006 0.000 1.084 50 T HN 0.155 nan 8.240 nan 0.000 0.538 51 L N 3.233 124.471 121.223 0.025 0.000 2.309 51 L HA 0.528 4.868 4.340 -0.000 0.000 0.282 51 L C 0.172 177.087 176.870 0.074 0.000 1.036 51 L CA -1.225 53.646 54.840 0.052 0.000 0.806 51 L CB 1.019 43.114 42.059 0.059 0.000 1.220 51 L HN 0.266 nan 8.230 nan 0.000 0.429 52 N N -0.054 118.681 118.700 0.058 0.000 2.354 52 N HA -0.011 4.729 4.740 -0.000 0.000 0.246 52 N C 0.782 176.386 175.510 0.156 0.000 1.285 52 N CA -0.256 52.812 53.050 0.030 0.000 0.925 52 N CB 0.359 38.852 38.487 0.011 0.000 1.174 52 N HN 0.405 nan 8.380 nan 0.000 0.478 53 H N -0.782 118.349 119.070 0.100 0.000 2.457 53 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 53 H C 0.587 175.961 175.328 0.077 0.000 1.092 53 H CA 1.237 57.334 56.048 0.082 0.000 1.309 53 H CB -0.206 29.555 29.762 -0.002 0.000 1.382 53 H HN 0.647 nan 8.280 nan 0.000 0.535 54 D N 0.477 120.983 120.400 0.177 0.000 2.097 54 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 54 D C 2.122 178.505 176.300 0.139 0.000 0.984 54 D CA 1.031 55.099 54.000 0.115 0.000 0.826 54 D CB -0.054 40.790 40.800 0.073 0.000 0.973 54 D HN 0.513 nan 8.370 nan 0.000 0.460 55 E N -0.657 119.629 120.200 0.144 0.000 2.077 55 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 55 E C 1.957 178.676 176.600 0.200 0.000 0.989 55 E CA 0.826 57.307 56.400 0.135 0.000 0.800 55 E CB -0.200 29.558 29.700 0.097 0.000 0.746 55 E HN 0.506 nan 8.360 nan 0.000 0.452 56 H N 0.398 119.557 119.070 0.149 0.000 2.265 56 H HA -0.215 4.341 4.556 -0.000 0.000 0.293 56 H C 2.124 177.602 175.328 0.249 0.000 1.089 56 H CA 1.729 57.897 56.048 0.200 0.000 1.244 56 H CB -0.005 29.926 29.762 0.282 0.000 1.355 56 H HN 0.201 nan 8.280 nan 0.000 0.485 57 A N 0.199 123.284 122.820 0.443 0.000 1.908 57 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 57 A C 2.161 179.909 177.584 0.274 0.000 1.181 57 A CA 2.018 54.272 52.037 0.363 0.000 0.627 57 A CB -0.746 18.290 19.000 0.060 0.000 0.818 57 A HN 0.687 nan 8.150 nan 0.000 0.445 58 D N -0.505 120.006 120.400 0.186 0.000 2.104 58 D HA -0.127 4.512 4.640 -0.000 0.000 0.194 58 D C 1.811 178.184 176.300 0.121 0.000 0.994 58 D CA 1.624 55.700 54.000 0.127 0.000 0.830 58 D CB -0.131 40.725 40.800 0.094 0.000 0.959 58 D HN 0.158 nan 8.370 nan 0.000 0.452 59 V N -0.207 119.783 119.914 0.128 0.000 2.295 59 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 59 V C 2.662 178.805 176.094 0.082 0.000 1.049 59 V CA 1.336 63.685 62.300 0.082 0.000 1.024 59 V CB -0.441 31.409 31.823 0.046 0.000 0.648 59 V HN 0.143 nan 8.190 nan 0.000 0.447 60 V N -0.418 119.575 119.914 0.132 0.000 2.287 60 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 60 V C 2.531 178.680 176.094 0.092 0.000 1.053 60 V CA 2.005 64.356 62.300 0.084 0.000 1.027 60 V CB -0.631 31.228 31.823 0.060 0.000 0.646 60 V HN 0.409 nan 8.190 nan 0.000 0.447 61 M N -1.123 118.562 119.600 0.143 0.000 2.132 61 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 61 M C 2.184 178.525 176.300 0.068 0.000 1.065 61 M CA 1.870 57.235 55.300 0.108 0.000 1.122 61 M CB -1.191 31.476 32.600 0.111 0.000 1.365 61 M HN 0.392 nan 8.290 nan 0.000 0.411 62 M N -0.080 119.558 119.600 0.063 0.000 2.108 62 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 62 M C 1.879 178.199 176.300 0.034 0.000 1.066 62 M CA 1.753 57.079 55.300 0.044 0.000 1.107 62 M CB -0.217 32.408 32.600 0.043 0.000 1.356 62 M HN 0.237 nan 8.290 nan 0.000 0.406 63 T N 1.456 116.029 114.554 0.031 0.000 2.684 63 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 63 T C 1.703 176.411 174.700 0.012 0.000 1.036 63 T CA 1.687 63.797 62.100 0.016 0.000 1.148 63 T CB -0.461 68.407 68.868 0.001 0.000 0.863 63 T HN 0.385 nan 8.240 nan 0.000 0.436 64 L N 0.818 122.051 121.223 0.016 0.000 2.046 64 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 64 L C 2.593 179.472 176.870 0.016 0.000 1.077 64 L CA 1.397 56.245 54.840 0.013 0.000 0.747 64 L CB -0.495 41.579 42.059 0.025 0.000 0.896 64 L HN 0.218 nan 8.230 nan 0.000 0.432 65 D N 0.180 120.594 120.400 0.023 0.000 2.084 65 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 65 D C 2.247 178.556 176.300 0.016 0.000 0.990 65 D CA 1.481 55.494 54.000 0.021 0.000 0.826 65 D CB -0.069 40.747 40.800 0.025 0.000 0.971 65 D HN 0.180 nan 8.370 nan 0.000 0.453 66 L N 0.118 121.352 121.223 0.018 0.000 2.046 66 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 66 L C 2.672 179.551 176.870 0.015 0.000 1.077 66 L CA 1.157 56.007 54.840 0.017 0.000 0.747 66 L CB -0.565 41.507 42.059 0.022 0.000 0.896 66 L HN 0.052 nan 8.230 nan 0.000 0.432 67 A N -0.575 122.252 122.820 0.012 0.000 1.908 67 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 67 A C 1.221 178.805 177.584 0.001 0.000 1.181 67 A CA 1.571 53.611 52.037 0.005 0.000 0.627 67 A CB -0.534 18.463 19.000 -0.005 0.000 0.818 67 A HN 0.571 nan 8.150 nan 0.000 0.445 68 D N -3.148 117.253 120.400 0.002 0.000 2.689 68 D HA -0.102 4.538 4.640 -0.000 0.000 0.237 68 D C 0.909 177.206 176.300 -0.004 0.000 1.148 68 D CA 1.897 55.898 54.000 0.001 0.000 0.656 68 D CB -1.569 39.233 40.800 0.003 0.000 1.050 68 D HN 1.511 nan 8.370 nan 0.000 0.426 69 G N -0.306 108.489 108.800 -0.009 0.000 2.189 69 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.267 69 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.267 69 G C 1.206 176.093 174.900 -0.022 0.000 0.975 69 G CA 0.733 45.824 45.100 -0.016 0.000 0.644 69 G HN 0.580 nan 8.290 nan 0.000 0.537 70 R N -0.644 119.845 120.500 -0.019 0.000 2.240 70 R HA 0.483 4.823 4.340 -0.000 0.000 0.203 70 R C 1.008 177.289 176.300 -0.031 0.000 1.011 70 R CA 1.104 57.191 56.100 -0.022 0.000 1.007 70 R CB 0.489 30.781 30.300 -0.013 0.000 0.911 70 R HN 0.567 nan 8.270 nan 0.000 0.468 71 I N 0.704 121.251 120.570 -0.037 0.000 2.680 71 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 71 I C -2.787 173.288 176.117 -0.069 0.000 1.244 71 I CA -2.752 58.517 61.300 -0.053 0.000 1.042 71 I CB 2.530 40.508 38.000 -0.038 0.000 1.277 71 I HN -0.191 nan 8.210 nan 0.000 0.423 72 P HA 0.236 nan 4.420 nan 0.000 0.271 72 P C -1.278 175.957 177.300 -0.109 0.000 1.216 72 P CA -0.199 62.827 63.100 -0.123 0.000 0.776 72 P CB 0.881 32.457 31.700 -0.206 0.000 0.881 73 V N 4.497 124.360 119.914 -0.086 0.000 2.495 73 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 73 V C 0.204 176.259 176.094 -0.066 0.000 1.031 73 V CA -0.482 61.773 62.300 -0.076 0.000 0.871 73 V CB 1.543 33.330 31.823 -0.060 0.000 0.988 73 V HN 0.378 nan 8.190 nan 0.000 0.432 74 I N 3.733 124.264 120.570 -0.065 0.000 2.378 74 I HA 0.672 4.842 4.170 -0.000 0.000 0.291 74 I C 0.424 176.483 176.117 -0.097 0.000 0.992 74 I CA -0.496 60.781 61.300 -0.038 0.000 1.154 74 I CB 1.822 39.832 38.000 0.017 0.000 1.315 74 I HN 0.688 nan 8.210 nan 0.000 0.448 75 A N 4.682 127.406 122.820 -0.160 0.000 2.331 75 A HA 0.662 4.982 4.320 -0.000 0.000 0.283 75 A C 0.498 178.017 177.584 -0.108 0.000 1.142 75 A CA -0.428 51.454 52.037 -0.257 0.000 0.812 75 A CB 0.514 19.084 19.000 -0.716 0.000 1.074 75 A HN 0.846 nan 8.150 nan 0.000 0.497 76 G N 0.995 109.789 108.800 -0.009 0.000 2.343 76 G HA2 0.407 4.367 3.960 -0.000 0.000 0.254 76 G HA3 0.407 4.367 3.960 -0.000 0.000 0.254 76 G C 0.641 175.687 174.900 0.243 0.000 1.277 76 G CA 0.581 45.752 45.100 0.117 0.000 0.909 76 G HN 1.254 nan 8.290 nan 0.000 0.502 77 T N -0.241 114.444 114.554 0.219 0.000 3.209 77 T HA 0.370 4.720 4.350 -0.000 0.000 0.295 77 T C 0.977 175.828 174.700 0.253 0.000 0.977 77 T CA 0.202 62.435 62.100 0.222 0.000 0.922 77 T CB 0.456 69.432 68.868 0.181 0.000 1.152 77 T HN 0.711 nan 8.240 nan 0.000 0.527 78 G N 0.801 109.792 108.800 0.318 0.000 2.483 78 G HA2 0.612 4.572 3.960 -0.000 0.000 0.248 78 G HA3 0.612 4.572 3.960 -0.000 0.000 0.248 78 G C -0.344 174.789 174.900 0.388 0.000 1.248 78 G CA -0.095 45.227 45.100 0.370 0.000 0.838 78 G HN 0.875 nan 8.290 nan 0.000 0.566 79 A N 1.450 124.484 122.820 0.357 0.000 2.612 79 A HA 0.590 4.910 4.320 -0.000 0.000 0.293 79 A C 0.395 177.990 177.584 0.017 0.000 1.075 79 A CA -0.550 51.661 52.037 0.290 0.000 0.680 79 A CB 1.341 20.485 19.000 0.240 0.000 1.279 79 A HN 0.754 nan 8.150 nan 0.000 0.411 80 N N 0.339 118.860 118.700 -0.298 0.000 2.336 80 N HA 0.317 5.057 4.740 -0.000 0.000 0.189 80 N C 0.165 175.536 175.510 -0.233 0.000 1.113 80 N CA 0.732 53.460 53.050 -0.537 0.000 0.858 80 N CB 0.428 38.332 38.487 -0.971 0.000 0.970 80 N HN 0.911 nan 8.380 nan 0.000 0.471 81 A N -0.337 122.455 122.820 -0.047 0.000 2.303 81 A HA 0.554 4.874 4.320 -0.000 0.000 0.320 81 A C 0.912 178.563 177.584 0.112 0.000 1.192 81 A CA -0.599 51.450 52.037 0.021 0.000 0.821 81 A CB 0.814 19.828 19.000 0.025 0.000 1.188 81 A HN 0.134 nan 8.150 nan 0.000 0.492 82 T N 2.077 116.709 114.554 0.130 0.000 2.746 82 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 82 T C 2.203 176.897 174.700 -0.010 0.000 1.039 82 T CA 2.135 64.276 62.100 0.069 0.000 1.142 82 T CB -0.172 68.732 68.868 0.059 0.000 0.866 82 T HN 0.892 nan 8.240 nan 0.000 0.444 83 A N 1.271 124.094 122.820 0.005 0.000 1.933 83 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 83 A C 2.249 179.831 177.584 -0.005 0.000 1.175 83 A CA 1.711 53.739 52.037 -0.014 0.000 0.628 83 A CB -0.488 18.505 19.000 -0.011 0.000 0.814 83 A HN 0.391 nan 8.150 nan 0.000 0.444 84 E N 0.253 120.472 120.200 0.031 0.000 2.047 84 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 84 E C 2.119 178.743 176.600 0.040 0.000 0.987 84 E CA 1.465 57.901 56.400 0.061 0.000 0.799 84 E CB -0.530 29.243 29.700 0.122 0.000 0.752 84 E HN 0.447 nan 8.360 nan 0.000 0.449 85 A N 0.595 123.446 122.820 0.052 0.000 1.883 85 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 85 A C 2.403 179.981 177.584 -0.010 0.000 1.186 85 A CA 1.623 53.682 52.037 0.037 0.000 0.624 85 A CB -0.803 18.202 19.000 0.007 0.000 0.822 85 A HN 0.339 nan 8.150 nan 0.000 0.444 86 I N -0.307 120.241 120.570 -0.036 0.000 2.127 86 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 86 I C 2.767 178.855 176.117 -0.049 0.000 1.075 86 I CA 1.596 62.877 61.300 -0.032 0.000 1.334 86 I CB -0.336 37.636 38.000 -0.047 0.000 1.040 86 I HN 0.256 nan 8.210 nan 0.000 0.405 87 S N 0.712 116.372 115.700 -0.067 0.000 2.359 87 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 87 S C 1.902 176.411 174.600 -0.152 0.000 1.035 87 S CA 1.433 59.575 58.200 -0.096 0.000 1.018 87 S CB -0.464 62.690 63.200 -0.076 0.000 0.876 87 S HN 0.301 nan 8.310 nan 0.000 0.448 88 L N 1.782 122.901 121.223 -0.174 0.000 2.083 88 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 88 L C 2.215 178.999 176.870 -0.142 0.000 1.083 88 L CA 1.812 56.484 54.840 -0.280 0.000 0.752 88 L CB -1.394 40.483 42.059 -0.303 0.000 0.899 88 L HN 0.226 nan 8.230 nan 0.000 0.433 89 T N -0.786 113.765 114.554 -0.005 0.000 2.746 89 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 89 T C 1.801 176.520 174.700 0.031 0.000 1.039 89 T CA 1.396 63.554 62.100 0.095 0.000 1.142 89 T CB -0.188 68.727 68.868 0.079 0.000 0.866 89 T HN 0.350 nan 8.240 nan 0.000 0.444 90 Q N 1.089 120.858 119.800 -0.052 0.000 2.135 90 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 90 Q C 2.355 178.265 176.000 -0.149 0.000 0.981 90 Q CA 1.209 56.968 55.803 -0.073 0.000 0.856 90 Q CB -0.461 28.227 28.738 -0.083 0.000 0.902 90 Q HN 0.502 nan 8.270 nan 0.000 0.425 91 R N -0.711 119.599 120.500 -0.318 0.000 2.159 91 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 91 R C 1.569 177.552 176.300 -0.528 0.000 1.131 91 R CA 1.127 56.909 56.100 -0.529 0.000 0.982 91 R CB -0.122 29.625 30.300 -0.923 0.000 0.868 91 R HN 0.285 nan 8.270 nan 0.000 0.453 92 F N -0.243 119.685 119.950 -0.036 0.000 2.720 92 F HA 0.153 4.680 4.527 -0.000 0.000 0.301 92 F C 0.458 176.257 175.800 -0.000 0.000 1.103 92 F CA -0.880 57.112 58.000 -0.013 0.000 1.291 92 F CB 0.142 39.137 39.000 -0.009 0.000 1.086 92 F HN -0.198 nan 8.300 nan 0.000 0.592 93 N N 1.980 120.757 118.700 0.128 0.000 2.357 93 N HA -0.098 4.642 4.740 -0.000 0.000 0.257 93 N C 0.210 175.760 175.510 0.066 0.000 1.250 93 N CA 1.017 54.117 53.050 0.082 0.000 0.862 93 N CB -0.034 38.479 38.487 0.043 0.000 1.066 93 N HN 0.254 nan 8.380 nan 0.000 0.468 94 D N -1.172 119.266 120.400 0.063 0.000 3.077 94 D HA -0.203 4.437 4.640 -0.000 0.000 0.217 94 D C 0.866 177.201 176.300 0.059 0.000 1.162 94 D CA 1.340 55.369 54.000 0.049 0.000 0.943 94 D CB -1.407 39.413 40.800 0.032 0.000 1.122 94 D HN 0.620 nan 8.370 nan 0.000 0.413 95 S N -0.852 114.902 115.700 0.090 0.000 2.436 95 S HA 0.250 4.720 4.470 -0.000 0.000 0.228 95 S C 1.888 176.534 174.600 0.077 0.000 1.014 95 S CA 1.665 59.928 58.200 0.105 0.000 0.950 95 S CB 0.787 64.106 63.200 0.197 0.000 0.784 95 S HN 1.015 nan 8.310 nan 0.000 0.504 96 G N 1.458 110.296 108.800 0.063 0.000 2.211 96 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.201 96 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.201 96 G C 0.155 175.071 174.900 0.027 0.000 0.997 96 G CA -0.260 44.864 45.100 0.039 0.000 0.652 96 G HN 1.001 nan 8.290 nan 0.000 0.500 97 I N 0.063 120.653 120.570 0.033 0.000 2.892 97 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 97 I C 1.782 177.916 176.117 0.029 0.000 1.205 97 I CA -0.040 61.264 61.300 0.006 0.000 1.409 97 I CB 0.970 38.950 38.000 -0.034 0.000 1.367 97 I HN 0.356 nan 8.210 nan 0.000 0.597 98 V N 1.149 121.082 119.914 0.032 0.000 3.650 98 V HA 0.664 4.784 4.120 -0.000 0.000 0.271 98 V C 0.759 176.993 176.094 0.233 0.000 1.281 98 V CA 0.604 62.956 62.300 0.087 0.000 1.120 98 V CB -1.014 30.796 31.823 -0.023 0.000 0.856 98 V HN 1.243 nan 8.190 nan 0.000 0.443 99 G N -1.591 107.312 108.800 0.172 0.000 2.356 99 G HA2 0.454 4.414 3.960 -0.000 0.000 0.294 99 G HA3 0.454 4.414 3.960 -0.000 0.000 0.294 99 G C -1.602 173.334 174.900 0.060 0.000 1.423 99 G CA 0.020 45.214 45.100 0.156 0.000 0.806 99 G HN 0.261 nan 8.290 nan 0.000 0.527 100 C N -0.458 118.852 119.300 0.016 0.000 2.507 100 C HA 0.788 5.248 4.460 -0.000 0.000 0.319 100 C C -0.246 174.747 174.990 0.005 0.000 1.208 100 C CA -0.639 58.384 59.018 0.009 0.000 1.619 100 C CB 0.915 28.679 27.740 0.040 0.000 2.230 100 C HN 0.819 nan 8.230 nan 0.000 0.492 101 L N 2.477 123.713 121.223 0.023 0.000 2.280 101 L HA 0.658 4.998 4.340 -0.000 0.000 0.287 101 L C 0.061 177.017 176.870 0.143 0.000 1.023 101 L CA 0.588 55.448 54.840 0.033 0.000 0.819 101 L CB 1.286 43.328 42.059 -0.029 0.000 1.212 101 L HN 0.803 nan 8.230 nan 0.000 0.420 102 T N 4.824 119.498 114.554 0.200 0.000 2.864 102 T HA 0.394 4.744 4.350 -0.000 0.000 0.299 102 T C -0.934 174.066 174.700 0.501 0.000 1.011 102 T CA -0.363 61.948 62.100 0.351 0.000 0.975 102 T CB 0.828 69.916 68.868 0.367 0.000 0.962 102 T HN 0.459 nan 8.240 nan 0.000 0.448 103 V N 6.406 126.627 119.914 0.511 0.000 2.775 103 V HA 0.492 4.611 4.120 -0.000 0.000 0.299 103 V C 0.961 177.345 176.094 0.482 0.000 1.062 103 V CA -0.082 62.478 62.300 0.433 0.000 1.063 103 V CB 1.192 33.198 31.823 0.304 0.000 0.994 103 V HN 1.109 nan 8.190 nan 0.000 0.483 104 T N 5.906 120.706 114.554 0.411 0.000 2.905 104 T HA 0.140 4.490 4.350 -0.000 0.000 0.299 104 T C -2.455 172.249 174.700 0.005 0.000 1.024 104 T CA -0.858 61.383 62.100 0.236 0.000 1.151 104 T CB 0.293 69.261 68.868 0.167 0.000 0.987 104 T HN 0.638 nan 8.240 nan 0.000 0.535 105 P HA 0.026 nan 4.420 nan 0.000 0.261 105 P C -0.635 176.501 177.300 -0.274 0.000 1.158 105 P CA 0.259 63.077 63.100 -0.470 0.000 0.758 105 P CB -0.148 31.193 31.700 -0.598 0.000 0.763 106 Y N 1.919 122.214 120.300 -0.008 0.000 2.419 106 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 106 Y C 1.365 177.346 175.900 0.135 0.000 1.162 106 Y CA -1.223 56.904 58.100 0.044 0.000 1.174 106 Y CB 0.386 38.881 38.460 0.058 0.000 1.228 106 Y HN 0.525 nan 8.280 nan 0.000 0.473 107 Y N 1.134 121.497 120.300 0.106 0.000 2.786 107 Y HA -0.448 4.101 4.550 -0.000 0.000 0.482 107 Y C 1.324 177.217 175.900 -0.012 0.000 1.231 107 Y CA 2.347 60.484 58.100 0.062 0.000 2.675 107 Y CB -1.448 37.082 38.460 0.117 0.000 0.944 107 Y HN 0.818 nan 8.280 nan 0.000 0.535 108 N N 1.763 120.443 118.700 -0.035 0.000 2.398 108 N HA 0.042 4.782 4.740 -0.000 0.000 0.188 108 N C -0.105 175.325 175.510 -0.133 0.000 1.122 108 N CA 0.989 53.971 53.050 -0.114 0.000 0.866 108 N CB -0.415 38.044 38.487 -0.047 0.000 0.970 108 N HN 0.596 nan 8.380 nan 0.000 0.462 109 R N 0.118 120.546 120.500 -0.120 0.000 3.127 109 R HA -0.106 4.234 4.340 -0.000 0.000 0.247 109 R C -2.055 174.195 176.300 -0.085 0.000 0.896 109 R CA 0.305 56.348 56.100 -0.096 0.000 0.624 109 R CB -1.922 28.318 30.300 -0.100 0.000 1.154 109 R HN 0.463 nan 8.270 nan 0.000 0.474 110 P HA 0.055 nan 4.420 nan 0.000 0.274 110 P C 0.273 177.548 177.300 -0.042 0.000 1.246 110 P CA -0.380 62.674 63.100 -0.076 0.000 0.795 110 P CB 0.710 32.342 31.700 -0.113 0.000 1.006 111 S N 0.576 116.263 115.700 -0.023 0.000 2.608 111 S HA 0.025 4.495 4.470 -0.000 0.000 0.261 111 S C 1.370 175.983 174.600 0.022 0.000 1.314 111 S CA -0.470 57.729 58.200 -0.002 0.000 0.992 111 S CB 0.269 63.471 63.200 0.002 0.000 0.935 111 S HN 0.384 nan 8.310 nan 0.000 0.564 112 Q N 0.554 120.374 119.800 0.034 0.000 2.096 112 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 112 Q C 2.041 178.102 176.000 0.101 0.000 0.982 112 Q CA 2.074 57.916 55.803 0.065 0.000 0.850 112 Q CB -0.765 27.999 28.738 0.043 0.000 0.901 112 Q HN 0.943 nan 8.270 nan 0.000 0.422 113 E N 0.206 120.450 120.200 0.074 0.000 2.077 113 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 113 E C 1.956 178.647 176.600 0.151 0.000 0.989 113 E CA 1.572 58.038 56.400 0.110 0.000 0.800 113 E CB -0.713 29.023 29.700 0.060 0.000 0.746 113 E HN 0.388 nan 8.360 nan 0.000 0.452 114 G N 0.313 109.161 108.800 0.081 0.000 2.408 114 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 114 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 114 G C 1.592 176.515 174.900 0.039 0.000 1.150 114 G CA 0.771 45.899 45.100 0.046 0.000 0.776 114 G HN 0.298 nan 8.290 nan 0.000 0.542 115 L N -0.974 120.285 121.223 0.059 0.000 2.056 115 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 115 L C 2.545 179.545 176.870 0.217 0.000 1.078 115 L CA 1.170 56.053 54.840 0.071 0.000 0.749 115 L CB -0.518 41.644 42.059 0.172 0.000 0.901 115 L HN 0.274 nan 8.230 nan 0.000 0.433 116 Y N 0.972 121.355 120.300 0.138 0.000 2.097 116 Y HA -0.310 4.239 4.550 -0.000 0.000 0.282 116 Y C 2.789 178.764 175.900 0.125 0.000 1.152 116 Y CA 1.705 59.895 58.100 0.151 0.000 1.136 116 Y CB -0.187 38.327 38.460 0.090 0.000 0.975 116 Y HN 0.160 nan 8.280 nan 0.000 0.498 117 Q N -0.960 118.856 119.800 0.026 0.000 2.167 117 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 117 Q C 2.154 178.106 176.000 -0.079 0.000 0.970 117 Q CA 1.859 57.617 55.803 -0.075 0.000 0.855 117 Q CB -0.785 27.977 28.738 0.040 0.000 0.911 117 Q HN 0.706 nan 8.270 nan 0.000 0.438 118 H N 0.099 119.068 119.070 -0.169 0.000 2.267 118 H HA -0.110 4.446 4.556 0.000 0.000 0.297 118 H C 1.683 176.865 175.328 -0.243 0.000 1.080 118 H CA 1.998 57.882 56.048 -0.272 0.000 1.278 118 H CB -0.377 29.099 29.762 -0.478 0.000 1.365 118 H HN 0.173 nan 8.280 nan 0.000 0.489 119 F N 0.296 120.228 119.950 -0.032 0.000 2.259 119 F HA -0.037 4.490 4.527 0.000 0.000 0.298 119 F C 2.679 178.380 175.800 -0.165 0.000 1.088 119 F CA 0.954 58.899 58.000 -0.091 0.000 1.358 119 F CB -0.083 38.933 39.000 0.027 0.000 1.040 119 F HN 0.153 nan 8.300 nan 0.000 0.505 120 K N 1.030 121.373 120.400 -0.095 0.000 2.032 120 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 120 K C 2.224 178.732 176.600 -0.153 0.000 1.048 120 K CA 1.473 57.628 56.287 -0.220 0.000 0.927 120 K CB -0.343 31.858 32.500 -0.498 0.000 0.712 120 K HN 0.171 nan 8.250 nan 0.000 0.441 121 A N 0.884 123.620 122.820 -0.140 0.000 1.933 121 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 121 A C 2.110 179.672 177.584 -0.037 0.000 1.175 121 A CA 1.542 53.529 52.037 -0.083 0.000 0.628 121 A CB -0.574 18.406 19.000 -0.033 0.000 0.814 121 A HN 0.372 nan 8.150 nan 0.000 0.444 122 I N -0.161 120.365 120.570 -0.073 0.000 2.179 122 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 122 I C 2.950 179.067 176.117 0.001 0.000 1.088 122 I CA 1.216 62.502 61.300 -0.023 0.000 1.357 122 I CB -0.302 37.675 38.000 -0.039 0.000 1.051 122 I HN 0.336 nan 8.210 nan 0.000 0.409 123 A N 0.171 122.982 122.820 -0.015 0.000 1.972 123 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 123 A C 2.194 179.729 177.584 -0.082 0.000 1.169 123 A CA 1.920 53.941 52.037 -0.028 0.000 0.635 123 A CB -0.537 18.450 19.000 -0.022 0.000 0.810 123 A HN 0.432 nan 8.150 nan 0.000 0.446 124 E N 0.040 120.137 120.200 -0.172 0.000 2.153 124 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 124 E C 1.120 177.482 176.600 -0.396 0.000 0.988 124 E CA 1.363 57.565 56.400 -0.330 0.000 0.811 124 E CB -0.303 29.093 29.700 -0.507 0.000 0.746 124 E HN 0.703 nan 8.360 nan 0.000 0.466 125 H N -1.064 117.993 119.070 -0.022 0.000 2.507 125 H HA 0.295 4.851 4.556 -0.000 0.000 0.294 125 H C -0.256 175.066 175.328 -0.009 0.000 1.064 125 H CA 0.536 56.573 56.048 -0.018 0.000 1.138 125 H CB 0.258 30.003 29.762 -0.027 0.000 1.515 125 H HN 0.034 nan 8.280 nan 0.000 0.547 126 T N -0.742 113.842 114.554 0.051 0.000 2.853 126 T HA 0.152 4.502 4.350 -0.000 0.000 0.311 126 T C -0.050 174.662 174.700 0.021 0.000 1.307 126 T CA -0.596 61.532 62.100 0.046 0.000 1.019 126 T CB 1.815 70.716 68.868 0.054 0.000 1.264 126 T HN -0.018 nan 8.240 nan 0.000 0.497 127 D N 1.476 121.892 120.400 0.026 0.000 2.360 127 D HA 0.204 4.844 4.640 -0.000 0.000 0.210 127 D C 0.628 176.940 176.300 0.019 0.000 1.047 127 D CA 0.212 54.222 54.000 0.017 0.000 0.854 127 D CB 0.295 41.107 40.800 0.021 0.000 0.936 127 D HN 0.425 nan 8.370 nan 0.000 0.514 128 L N 2.205 123.446 121.223 0.029 0.000 2.453 128 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 128 L C -2.093 174.773 176.870 -0.006 0.000 1.182 128 L CA -1.500 53.359 54.840 0.031 0.000 0.858 128 L CB 0.162 42.253 42.059 0.052 0.000 1.120 128 L HN -0.317 nan 8.230 nan 0.000 0.474 129 P HA -0.006 nan 4.420 nan 0.000 0.265 129 P C -1.120 176.084 177.300 -0.161 0.000 1.193 129 P CA 0.005 63.015 63.100 -0.151 0.000 0.765 129 P CB 0.468 31.994 31.700 -0.290 0.000 0.823 130 Q N 2.648 122.343 119.800 -0.175 0.000 2.331 130 Q HA 0.459 4.799 4.340 -0.000 0.000 0.267 130 Q C -0.335 175.536 176.000 -0.214 0.000 1.006 130 Q CA -0.447 55.277 55.803 -0.132 0.000 0.818 130 Q CB 1.818 30.518 28.738 -0.063 0.000 1.276 130 Q HN 0.444 nan 8.270 nan 0.000 0.450 131 I N 3.333 123.790 120.570 -0.189 0.000 2.339 131 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 131 I C 0.149 176.187 176.117 -0.132 0.000 0.994 131 I CA -0.498 60.679 61.300 -0.205 0.000 1.191 131 I CB 0.945 38.833 38.000 -0.188 0.000 1.343 131 I HN 0.310 nan 8.210 nan 0.000 0.458 132 L N 6.051 127.164 121.223 -0.182 0.000 2.467 132 L HA 0.165 4.505 4.340 -0.000 0.000 0.270 132 L C -0.758 176.136 176.870 0.040 0.000 1.205 132 L CA -0.085 54.617 54.840 -0.231 0.000 0.828 132 L CB 0.176 42.043 42.059 -0.321 0.000 1.101 132 L HN 0.479 nan 8.230 nan 0.000 0.479 133 Y N 2.633 122.910 120.300 -0.037 0.000 2.322 133 Y HA 0.374 4.924 4.550 0.000 0.000 0.324 133 Y C -0.934 175.029 175.900 0.104 0.000 1.027 133 Y CA -1.771 56.356 58.100 0.045 0.000 1.179 133 Y CB 1.307 39.813 38.460 0.076 0.000 1.136 133 Y HN 0.545 nan 8.280 nan 0.000 0.449 134 N N 4.155 122.941 118.700 0.143 0.000 2.424 134 N HA 0.540 5.280 4.740 -0.000 0.000 0.271 134 N C -1.841 173.609 175.510 -0.100 0.000 0.985 134 N CA -0.239 52.813 53.050 0.003 0.000 0.921 134 N CB 1.626 40.166 38.487 0.088 0.000 1.149 134 N HN 0.434 nan 8.380 nan 0.000 0.492 135 V N 6.853 126.639 119.914 -0.213 0.000 2.791 135 V HA 0.390 4.510 4.120 -0.000 0.000 0.258 135 V C -2.163 173.876 176.094 -0.092 0.000 0.875 135 V CA -1.363 60.831 62.300 -0.176 0.000 0.922 135 V CB 1.545 33.154 31.823 -0.357 0.000 1.034 135 V HN 0.618 nan 8.190 nan 0.000 0.492 136 P HA -0.108 nan 4.420 nan 0.000 0.221 136 P C 1.745 179.041 177.300 -0.006 0.000 1.145 136 P CA 1.945 65.037 63.100 -0.012 0.000 0.795 136 P CB 0.220 31.921 31.700 0.001 0.000 0.775 137 S N -1.207 114.486 115.700 -0.011 0.000 2.453 137 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 137 S C 1.879 176.483 174.600 0.007 0.000 1.005 137 S CA 0.623 58.822 58.200 -0.003 0.000 0.949 137 S CB -0.571 62.622 63.200 -0.011 0.000 0.774 137 S HN 0.145 nan 8.310 nan 0.000 0.510 138 R N 0.671 121.170 120.500 -0.001 0.000 2.146 138 R HA 0.096 4.436 4.340 -0.000 0.000 0.206 138 R C 2.449 178.776 176.300 0.044 0.000 1.049 138 R CA 1.409 57.516 56.100 0.011 0.000 1.029 138 R CB -0.330 29.961 30.300 -0.015 0.000 0.949 138 R HN 0.705 nan 8.270 nan 0.000 0.471 139 T N -3.574 111.007 114.554 0.045 0.000 3.040 139 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 139 T C 1.484 176.234 174.700 0.084 0.000 1.064 139 T CA 0.656 62.823 62.100 0.111 0.000 1.110 139 T CB 0.675 69.590 68.868 0.078 0.000 0.921 139 T HN 0.328 nan 8.240 nan 0.000 0.480 140 G N 1.224 110.047 108.800 0.039 0.000 2.148 140 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 140 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 140 G C 0.322 175.220 174.900 -0.004 0.000 0.981 140 G CA 0.363 45.470 45.100 0.012 0.000 0.670 140 G HN 1.508 nan 8.290 nan 0.000 0.528 141 C N -1.521 117.781 119.300 0.003 0.000 3.090 141 C HA 0.860 5.320 4.460 -0.000 0.000 0.305 141 C C -0.882 174.117 174.990 0.015 0.000 1.292 141 C CA -0.959 58.060 59.018 0.000 0.000 1.482 141 C CB 2.378 30.111 27.740 -0.011 0.000 1.897 141 C HN 0.387 nan 8.230 nan 0.000 0.469 142 D N 1.656 122.070 120.400 0.023 0.000 2.505 142 D HA 0.412 5.052 4.640 -0.000 0.000 0.250 142 D C -0.946 175.388 176.300 0.056 0.000 1.164 142 D CA -0.180 53.841 54.000 0.035 0.000 0.870 142 D CB 1.591 42.406 40.800 0.025 0.000 1.160 142 D HN 0.753 nan 8.370 nan 0.000 0.549 143 L N 5.454 126.727 121.223 0.083 0.000 2.433 143 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 143 L C -0.799 176.124 176.870 0.087 0.000 1.120 143 L CA 0.024 54.932 54.840 0.113 0.000 0.879 143 L CB -0.235 41.922 42.059 0.164 0.000 1.232 143 L HN 0.379 nan 8.230 nan 0.000 0.454 144 L N 7.284 128.548 121.223 0.069 0.000 2.453 144 L HA 0.257 4.597 4.340 -0.000 0.000 0.261 144 L C -1.047 175.849 176.870 0.043 0.000 1.179 144 L CA -1.553 53.315 54.840 0.047 0.000 0.813 144 L CB 0.060 42.137 42.059 0.030 0.000 1.110 144 L HN 0.430 nan 8.230 nan 0.000 0.466 145 P HA -0.233 nan 4.420 nan 0.000 0.216 145 P C 1.313 178.608 177.300 -0.008 0.000 1.154 145 P CA 1.210 64.318 63.100 0.013 0.000 0.865 145 P CB 0.170 31.872 31.700 0.002 0.000 0.789 146 E N -0.934 119.261 120.200 -0.009 0.000 2.085 146 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 146 E C 1.368 177.956 176.600 -0.021 0.000 0.994 146 E CA 1.892 58.277 56.400 -0.024 0.000 0.801 146 E CB -0.327 29.358 29.700 -0.025 0.000 0.743 146 E HN 0.190 nan 8.360 nan 0.000 0.453 147 T N 0.248 114.810 114.554 0.014 0.000 2.896 147 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 147 T C 1.976 176.722 174.700 0.077 0.000 1.050 147 T CA 0.921 63.054 62.100 0.054 0.000 1.140 147 T CB -0.073 68.859 68.868 0.106 0.000 0.877 147 T HN 0.023 nan 8.240 nan 0.000 0.457 148 V N 1.905 121.847 119.914 0.048 0.000 2.324 148 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 148 V C 2.894 178.922 176.094 -0.109 0.000 1.060 148 V CA 2.059 64.364 62.300 0.008 0.000 1.042 148 V CB -1.467 30.370 31.823 0.023 0.000 0.650 148 V HN 0.597 nan 8.190 nan 0.000 0.450 149 G N -0.435 108.297 108.800 -0.113 0.000 2.440 149 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 149 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 149 G C 1.763 176.603 174.900 -0.100 0.000 1.154 149 G CA 0.825 45.833 45.100 -0.153 0.000 0.767 149 G HN 0.441 nan 8.290 nan 0.000 0.552 150 R N -0.391 120.088 120.500 -0.035 0.000 2.073 150 R HA 0.086 4.426 4.340 -0.000 0.000 0.234 150 R C 2.630 179.028 176.300 0.163 0.000 1.134 150 R CA 0.966 57.078 56.100 0.019 0.000 0.952 150 R CB -0.425 29.823 30.300 -0.086 0.000 0.850 150 R HN 0.331 nan 8.270 nan 0.000 0.433 151 L N 0.004 121.337 121.223 0.184 0.000 2.156 151 L HA -0.057 4.282 4.340 -0.000 0.000 0.208 151 L C 2.515 179.428 176.870 0.072 0.000 1.095 151 L CA 0.798 55.744 54.840 0.177 0.000 0.770 151 L CB -0.411 41.746 42.059 0.164 0.000 0.914 151 L HN 0.223 nan 8.230 nan 0.000 0.439 152 A N -0.112 122.668 122.820 -0.066 0.000 2.076 152 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 152 A C 2.163 179.726 177.584 -0.035 0.000 1.160 152 A CA 1.240 53.183 52.037 -0.158 0.000 0.653 152 A CB -0.265 18.301 19.000 -0.722 0.000 0.801 152 A HN 0.258 nan 8.150 nan 0.000 0.455 153 K N -0.088 120.307 120.400 -0.008 0.000 2.365 153 K HA 0.048 4.368 4.320 -0.000 0.000 0.199 153 K C 0.306 176.929 176.600 0.038 0.000 1.045 153 K CA 0.240 56.538 56.287 0.017 0.000 0.962 153 K CB -0.466 32.052 32.500 0.030 0.000 0.759 153 K HN 0.336 nan 8.250 nan 0.000 0.469 154 V N 3.194 123.139 119.914 0.051 0.000 2.521 154 V HA -0.000 4.120 4.120 -0.000 0.000 0.286 154 V C 1.825 177.936 176.094 0.029 0.000 1.034 154 V CA -0.007 62.313 62.300 0.033 0.000 1.045 154 V CB 1.270 33.103 31.823 0.017 0.000 0.974 154 V HN 0.231 nan 8.190 nan 0.000 0.480 155 K N 4.639 125.047 120.400 0.013 0.000 2.020 155 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 155 K C 1.415 178.018 176.600 0.005 0.000 1.050 155 K CA 2.240 58.534 56.287 0.011 0.000 0.929 155 K CB -0.022 32.479 32.500 0.002 0.000 0.714 155 K HN 0.906 nan 8.250 nan 0.000 0.443 156 N N 0.733 119.427 118.700 -0.010 0.000 2.268 156 N HA 0.016 4.756 4.740 -0.000 0.000 0.204 156 N C -0.063 175.417 175.510 -0.050 0.000 1.124 156 N CA 0.037 53.067 53.050 -0.034 0.000 0.838 156 N CB -0.055 38.412 38.487 -0.032 0.000 0.994 156 N HN 0.183 nan 8.380 nan 0.000 0.489 157 I N 1.814 122.380 120.570 -0.006 0.000 2.291 157 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 157 I C 1.097 177.241 176.117 0.046 0.000 1.064 157 I CA -0.552 60.752 61.300 0.007 0.000 1.269 157 I CB 0.752 38.793 38.000 0.069 0.000 1.418 157 I HN 0.056 nan 8.210 nan 0.000 0.485 158 I N 2.312 122.768 120.570 -0.189 0.000 4.139 158 I HA 0.628 4.798 4.170 -0.000 0.000 0.335 158 I C 0.707 176.279 176.117 -0.909 0.000 1.327 158 I CA -0.129 60.958 61.300 -0.355 0.000 1.112 158 I CB 0.543 38.283 38.000 -0.434 0.000 1.058 158 I HN 0.521 nan 8.210 nan 0.000 0.396 159 G N 1.082 109.224 108.800 -1.097 0.000 2.430 159 G HA2 0.579 4.538 3.960 -0.000 0.000 0.300 159 G HA3 0.579 4.538 3.960 -0.000 0.000 0.300 159 G C -2.155 172.383 174.900 -0.604 0.000 1.330 159 G CA -0.493 43.813 45.100 -1.324 0.000 0.813 159 G HN 0.161 nan 8.290 nan 0.000 0.487 160 I N -0.227 120.164 120.570 -0.299 0.000 2.644 160 I HA 0.609 4.779 4.170 -0.000 0.000 0.291 160 I C -0.444 175.685 176.117 0.019 0.000 1.180 160 I CA -0.938 60.350 61.300 -0.019 0.000 1.040 160 I CB 1.966 40.082 38.000 0.193 0.000 1.255 160 I HN 0.561 nan 8.210 nan 0.000 0.422 161 R N 6.240 126.756 120.500 0.026 0.000 2.205 161 R HA 0.269 4.608 4.340 -0.000 0.000 0.342 161 R C -0.823 175.564 176.300 0.144 0.000 1.058 161 R CA -0.372 55.730 56.100 0.002 0.000 0.904 161 R CB 0.703 30.911 30.300 -0.152 0.000 1.089 161 R HN 0.495 nan 8.270 nan 0.000 0.471 162 E N 3.711 123.947 120.200 0.061 0.000 2.055 162 E HA 0.206 4.556 4.350 -0.000 0.000 0.274 162 E C -0.703 175.935 176.600 0.063 0.000 0.949 162 E CA -0.115 56.369 56.400 0.140 0.000 0.775 162 E CB 1.675 31.563 29.700 0.313 0.000 1.097 162 E HN 0.732 nan 8.360 nan 0.000 0.404 163 A N 3.127 126.020 122.820 0.122 0.000 2.574 163 A HA 0.061 4.381 4.320 -0.000 0.000 0.283 163 A C 1.469 179.079 177.584 0.042 0.000 1.270 163 A CA 0.192 52.278 52.037 0.082 0.000 0.945 163 A CB -0.237 18.883 19.000 0.200 0.000 1.127 163 A HN 0.526 nan 8.150 nan 0.000 0.522 164 T N -3.864 110.726 114.554 0.060 0.000 2.951 164 T HA 0.226 4.576 4.350 -0.000 0.000 0.268 164 T C 1.712 176.428 174.700 0.025 0.000 1.073 164 T CA 1.248 63.372 62.100 0.040 0.000 1.134 164 T CB -0.366 68.536 68.868 0.056 0.000 0.884 164 T HN 1.596 nan 8.240 nan 0.000 0.479 165 G N 1.690 110.514 108.800 0.039 0.000 2.168 165 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 165 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 165 G C 0.044 174.974 174.900 0.050 0.000 0.977 165 G CA 0.160 45.278 45.100 0.030 0.000 0.659 165 G HN 0.800 nan 8.290 nan 0.000 0.533 166 N N 0.497 119.237 118.700 0.065 0.000 2.500 166 N HA 0.469 5.209 4.740 -0.000 0.000 0.236 166 N C 1.496 177.043 175.510 0.062 0.000 1.022 166 N CA -0.535 52.544 53.050 0.050 0.000 0.935 166 N CB 0.537 39.046 38.487 0.037 0.000 1.147 166 N HN 0.185 nan 8.380 nan 0.000 0.512 167 L N 1.832 123.078 121.223 0.038 0.000 2.478 167 L HA -0.047 4.293 4.340 -0.000 0.000 0.223 167 L C 2.081 178.916 176.870 -0.058 0.000 1.140 167 L CA 0.904 55.746 54.840 0.004 0.000 0.842 167 L CB -0.480 41.572 42.059 -0.011 0.000 0.953 167 L HN 0.584 nan 8.230 nan 0.000 0.452 168 T N -3.438 111.096 114.554 -0.034 0.000 2.977 168 T HA -0.130 4.220 4.350 -0.000 0.000 0.271 168 T C 1.980 176.652 174.700 -0.048 0.000 1.105 168 T CA 0.491 62.564 62.100 -0.045 0.000 1.116 168 T CB -0.198 68.654 68.868 -0.026 0.000 0.878 168 T HN 0.191 nan 8.240 nan 0.000 0.509 169 R N 0.779 121.262 120.500 -0.028 0.000 2.115 169 R HA 0.109 4.449 4.340 -0.000 0.000 0.226 169 R C 2.509 178.775 176.300 -0.057 0.000 1.100 169 R CA 0.681 56.778 56.100 -0.005 0.000 0.980 169 R CB -1.176 29.164 30.300 0.067 0.000 0.875 169 R HN 0.421 nan 8.270 nan 0.000 0.445 170 V N 2.175 121.977 119.914 -0.187 0.000 2.252 170 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 170 V C 1.930 177.915 176.094 -0.181 0.000 1.056 170 V CA 1.918 64.015 62.300 -0.339 0.000 1.022 170 V CB -0.438 31.015 31.823 -0.617 0.000 0.641 170 V HN 0.353 nan 8.190 nan 0.000 0.445 171 N N -0.805 117.808 118.700 -0.146 0.000 2.415 171 N HA -0.056 4.684 4.740 -0.000 0.000 0.176 171 N C 1.922 177.397 175.510 -0.059 0.000 1.042 171 N CA 0.563 53.556 53.050 -0.095 0.000 0.902 171 N CB 0.070 38.501 38.487 -0.093 0.000 0.986 171 N HN 0.605 nan 8.380 nan 0.000 0.447 172 Q N 0.608 120.378 119.800 -0.051 0.000 2.079 172 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 172 Q C 1.962 177.946 176.000 -0.027 0.000 0.974 172 Q CA 0.983 56.766 55.803 -0.033 0.000 0.840 172 Q CB 0.110 28.834 28.738 -0.022 0.000 0.898 172 Q HN 0.357 nan 8.270 nan 0.000 0.430 173 I N 0.604 121.164 120.570 -0.015 0.000 2.193 173 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 173 I C 2.469 178.577 176.117 -0.015 0.000 1.084 173 I CA 1.013 62.311 61.300 -0.003 0.000 1.365 173 I CB -0.222 37.817 38.000 0.065 0.000 1.064 173 I HN 0.109 nan 8.210 nan 0.000 0.410 174 K N 1.571 121.973 120.400 0.004 0.000 2.113 174 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 174 K C 1.950 178.548 176.600 -0.005 0.000 1.047 174 K CA 2.048 58.348 56.287 0.023 0.000 0.928 174 K CB -0.158 32.346 32.500 0.007 0.000 0.716 174 K HN 0.510 nan 8.250 nan 0.000 0.446 175 E N 0.357 120.542 120.200 -0.024 0.000 2.482 175 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 175 E C 1.474 178.050 176.600 -0.040 0.000 1.047 175 E CA 0.495 56.879 56.400 -0.027 0.000 0.869 175 E CB 0.024 29.707 29.700 -0.028 0.000 0.836 175 E HN 0.406 nan 8.360 nan 0.000 0.520 176 L N 1.281 122.469 121.223 -0.060 0.000 2.616 176 L HA 0.205 4.545 4.340 -0.000 0.000 0.229 176 L C 0.662 177.457 176.870 -0.125 0.000 1.110 176 L CA -0.312 54.478 54.840 -0.083 0.000 0.884 176 L CB 1.067 43.073 42.059 -0.089 0.000 1.115 176 L HN 0.095 nan 8.230 nan 0.000 0.481 177 V N -4.377 115.456 119.914 -0.135 0.000 3.113 177 V HA 0.653 4.773 4.120 -0.000 0.000 0.316 177 V C 0.272 176.325 176.094 -0.068 0.000 1.125 177 V CA -0.857 61.322 62.300 -0.202 0.000 1.026 177 V CB 1.624 33.165 31.823 -0.470 0.000 1.080 177 V HN 0.121 nan 8.190 nan 0.000 0.444 178 S N 0.233 115.911 115.700 -0.035 0.000 2.600 178 S HA 0.194 4.664 4.470 -0.000 0.000 0.265 178 S C 0.536 175.190 174.600 0.089 0.000 1.325 178 S CA 0.227 58.446 58.200 0.031 0.000 1.002 178 S CB 0.779 64.001 63.200 0.037 0.000 0.921 178 S HN 0.814 nan 8.310 nan 0.000 0.554 179 D N 0.903 121.348 120.400 0.076 0.000 2.310 179 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 179 D C 1.034 177.381 176.300 0.079 0.000 0.965 179 D CA 1.335 55.390 54.000 0.093 0.000 0.879 179 D CB -0.430 40.412 40.800 0.071 0.000 0.921 179 D HN 0.861 nan 8.370 nan 0.000 0.510 180 D N -0.727 119.713 120.400 0.067 0.000 2.355 180 D HA -0.089 4.551 4.640 -0.000 0.000 0.218 180 D C 0.437 176.749 176.300 0.020 0.000 1.004 180 D CA -0.321 53.692 54.000 0.022 0.000 0.880 180 D CB -0.613 40.197 40.800 0.018 0.000 0.911 180 D HN 0.048 nan 8.370 nan 0.000 0.528 181 F N 1.432 121.345 119.950 -0.061 0.000 2.504 181 F HA 0.202 4.729 4.527 -0.000 0.000 0.369 181 F C 0.134 175.887 175.800 -0.078 0.000 1.082 181 F CA -0.701 57.265 58.000 -0.058 0.000 1.216 181 F CB 0.885 39.878 39.000 -0.012 0.000 1.108 181 F HN -0.226 nan 8.300 nan 0.000 0.554 182 V N 8.180 127.795 119.914 -0.499 0.000 2.465 182 V HA 0.366 4.485 4.120 -0.000 0.000 0.279 182 V C -0.532 175.534 176.094 -0.046 0.000 1.045 182 V CA -0.641 61.469 62.300 -0.317 0.000 0.938 182 V CB 1.119 32.772 31.823 -0.283 0.000 0.986 182 V HN 0.609 nan 8.190 nan 0.000 0.467 183 L N 7.829 129.323 121.223 0.452 0.000 2.298 183 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 183 L C -0.724 176.444 176.870 0.498 0.000 1.013 183 L CA -0.279 54.840 54.840 0.464 0.000 0.824 183 L CB 1.269 43.589 42.059 0.436 0.000 1.221 183 L HN 0.399 nan 8.230 nan 0.000 0.418 184 L N 2.296 123.663 121.223 0.240 0.000 2.385 184 L HA 0.453 4.793 4.340 -0.000 0.000 0.273 184 L C 0.283 176.821 176.870 -0.554 0.000 0.990 184 L CA -0.411 54.396 54.840 -0.055 0.000 0.821 184 L CB 2.183 44.207 42.059 -0.057 0.000 1.279 184 L HN 0.590 nan 8.230 nan 0.000 0.412 185 S N 1.319 116.424 115.700 -0.993 0.000 2.576 185 S HA 0.369 4.839 4.470 -0.000 0.000 0.276 185 S C 0.818 175.114 174.600 -0.507 0.000 1.339 185 S CA 0.140 57.600 58.200 -1.234 0.000 1.039 185 S CB 1.058 63.678 63.200 -0.965 0.000 0.902 185 S HN 0.812 nan 8.310 nan 0.000 0.516 186 G N 2.158 110.755 108.800 -0.339 0.000 3.774 186 G HA2 0.266 4.226 3.960 -0.000 0.000 0.287 186 G HA3 0.266 4.226 3.960 -0.000 0.000 0.287 186 G C -0.619 174.224 174.900 -0.094 0.000 1.030 186 G CA -0.343 44.672 45.100 -0.141 0.000 0.824 186 G HN 0.709 nan 8.290 nan 0.000 0.518 187 D N -0.313 119.991 120.400 -0.161 0.000 2.358 187 D HA 0.214 4.854 4.640 -0.000 0.000 0.253 187 D C 0.730 176.926 176.300 -0.174 0.000 1.288 187 D CA -0.516 53.393 54.000 -0.151 0.000 0.950 187 D CB 1.001 41.729 40.800 -0.121 0.000 1.197 187 D HN -0.132 nan 8.370 nan 0.000 0.550 188 D N 2.465 122.772 120.400 -0.155 0.000 2.133 188 D HA -0.240 4.400 4.640 -0.000 0.000 0.192 188 D C 1.790 177.767 176.300 -0.539 0.000 1.001 188 D CA 1.514 55.333 54.000 -0.302 0.000 0.844 188 D CB 0.143 40.886 40.800 -0.096 0.000 0.944 188 D HN 0.568 nan 8.370 nan 0.000 0.447 189 A N 0.578 123.245 122.820 -0.256 0.000 2.024 189 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 189 A C 2.062 179.605 177.584 -0.069 0.000 1.164 189 A CA 2.056 54.035 52.037 -0.097 0.000 0.643 189 A CB -0.160 18.851 19.000 0.019 0.000 0.806 189 A HN 0.320 nan 8.150 nan 0.000 0.451 190 S N -2.116 113.535 115.700 -0.082 0.000 2.650 190 S HA 0.577 5.047 4.470 -0.000 0.000 0.240 190 S C 1.424 176.039 174.600 0.025 0.000 1.007 190 S CA 0.548 58.744 58.200 -0.007 0.000 0.984 190 S CB 0.236 63.449 63.200 0.022 0.000 0.910 190 S HN 0.682 nan 8.310 nan 0.000 0.509 191 A N 1.909 124.696 122.820 -0.055 0.000 1.930 191 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 191 A C 2.028 179.665 177.584 0.089 0.000 1.175 191 A CA 1.358 53.377 52.037 -0.029 0.000 0.627 191 A CB -0.681 18.241 19.000 -0.130 0.000 0.815 191 A HN 0.534 nan 8.150 nan 0.000 0.443 192 L N 0.109 121.377 121.223 0.075 0.000 2.056 192 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 192 L C 1.608 178.536 176.870 0.096 0.000 1.078 192 L CA 2.356 57.268 54.840 0.120 0.000 0.749 192 L CB -0.639 41.501 42.059 0.135 0.000 0.901 192 L HN 0.324 nan 8.230 nan 0.000 0.433 193 D N -0.772 119.666 120.400 0.063 0.000 2.123 193 D HA -0.276 4.364 4.640 -0.000 0.000 0.196 193 D C 2.062 178.376 176.300 0.024 0.000 0.992 193 D CA 1.664 55.668 54.000 0.007 0.000 0.833 193 D CB -0.426 40.381 40.800 0.011 0.000 0.954 193 D HN 0.420 nan 8.370 nan 0.000 0.455 194 F N 0.846 120.766 119.950 -0.051 0.000 2.095 194 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 194 F C 2.469 178.236 175.800 -0.054 0.000 1.104 194 F CA 1.437 59.410 58.000 -0.046 0.000 1.232 194 F CB -0.090 38.893 39.000 -0.027 0.000 0.987 194 F HN -0.147 nan 8.300 nan 0.000 0.475 195 M N -0.388 119.368 119.600 0.261 0.000 2.175 195 M HA -0.233 4.247 4.480 -0.000 0.000 0.264 195 M C 2.301 178.631 176.300 0.049 0.000 1.063 195 M CA 1.769 57.174 55.300 0.175 0.000 1.119 195 M CB -0.579 32.157 32.600 0.226 0.000 1.377 195 M HN 0.272 nan 8.290 nan 0.000 0.415 196 Q N 0.939 120.678 119.800 -0.102 0.000 2.181 196 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 196 Q C 1.701 177.451 176.000 -0.417 0.000 0.980 196 Q CA 1.275 56.717 55.803 -0.602 0.000 0.862 196 Q CB -0.070 28.168 28.738 -0.833 0.000 0.905 196 Q HN 0.525 nan 8.270 nan 0.000 0.429 197 L N -1.615 119.442 121.223 -0.277 0.000 2.478 197 L HA 0.121 4.461 4.340 -0.000 0.000 0.223 197 L C 1.307 178.035 176.870 -0.236 0.000 1.140 197 L CA 0.718 55.405 54.840 -0.254 0.000 0.842 197 L CB 0.286 42.183 42.059 -0.270 0.000 0.953 197 L HN 0.550 nan 8.230 nan 0.000 0.452 198 G N -1.384 107.280 108.800 -0.227 0.000 2.613 198 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.199 198 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.199 198 G C 0.574 175.253 174.900 -0.369 0.000 0.991 198 G CA -0.403 44.558 45.100 -0.232 0.000 0.756 198 G HN 0.375 nan 8.290 nan 0.000 0.515 199 G N -0.478 108.144 108.800 -0.296 0.000 2.554 199 G HA2 0.428 4.388 3.960 -0.000 0.000 0.238 199 G HA3 0.428 4.388 3.960 -0.000 0.000 0.238 199 G C 0.315 175.137 174.900 -0.130 0.000 1.259 199 G CA 0.203 45.257 45.100 -0.077 0.000 0.843 199 G HN 0.438 nan 8.290 nan 0.000 0.582 200 H N -0.124 119.078 119.070 0.220 0.000 2.586 200 H HA 0.422 4.978 4.556 -0.000 0.000 0.273 200 H C 1.267 176.662 175.328 0.111 0.000 0.997 200 H CA 0.634 56.764 56.048 0.136 0.000 1.177 200 H CB 0.887 30.709 29.762 0.100 0.000 1.471 200 H HN 0.891 nan 8.280 nan 0.000 0.538 201 G N -0.588 108.335 108.800 0.205 0.000 2.333 201 G HA2 0.290 4.250 3.960 -0.000 0.000 0.288 201 G HA3 0.290 4.250 3.960 -0.000 0.000 0.288 201 G C -1.955 172.956 174.900 0.018 0.000 1.286 201 G CA -0.109 45.056 45.100 0.108 0.000 0.865 201 G HN 0.159 nan 8.290 nan 0.000 0.506 202 V N 0.008 119.905 119.914 -0.029 0.000 2.851 202 V HA 0.670 4.790 4.120 -0.000 0.000 0.307 202 V C -1.015 175.023 176.094 -0.092 0.000 1.129 202 V CA -0.854 61.382 62.300 -0.107 0.000 0.932 202 V CB 1.617 33.384 31.823 -0.092 0.000 1.024 202 V HN 0.783 nan 8.190 nan 0.000 0.426 203 I N 5.691 126.180 120.570 -0.134 0.000 2.291 203 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 203 I C 0.337 176.395 176.117 -0.099 0.000 1.064 203 I CA 0.323 61.548 61.300 -0.125 0.000 1.269 203 I CB 1.409 39.302 38.000 -0.179 0.000 1.418 203 I HN 0.626 nan 8.210 nan 0.000 0.485 204 S N 4.527 120.195 115.700 -0.054 0.000 2.472 204 S HA 0.427 4.897 4.470 -0.000 0.000 0.303 204 S C 0.745 175.369 174.600 0.039 0.000 1.099 204 S CA -0.698 57.503 58.200 0.002 0.000 1.077 204 S CB 1.838 65.055 63.200 0.028 0.000 1.031 204 S HN 0.367 nan 8.310 nan 0.000 0.487 205 V N 4.335 124.308 119.914 0.098 0.000 2.500 205 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 205 V C 2.449 178.605 176.094 0.103 0.000 1.039 205 V CA 1.945 64.302 62.300 0.096 0.000 1.053 205 V CB -0.999 30.902 31.823 0.129 0.000 0.695 205 V HN 0.945 nan 8.190 nan 0.000 0.463 206 T N 1.106 115.762 114.554 0.169 0.000 2.759 206 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 206 T C 2.004 176.805 174.700 0.169 0.000 1.042 206 T CA 1.601 63.816 62.100 0.192 0.000 1.140 206 T CB -0.455 68.618 68.868 0.343 0.000 0.864 206 T HN 0.542 nan 8.240 nan 0.000 0.455 207 A N 2.090 125.008 122.820 0.163 0.000 2.131 207 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 207 A C 2.219 179.988 177.584 0.308 0.000 1.158 207 A CA 1.141 53.291 52.037 0.189 0.000 0.665 207 A CB -0.598 18.478 19.000 0.127 0.000 0.795 207 A HN 0.450 nan 8.150 nan 0.000 0.460 208 N N -0.107 118.739 118.700 0.243 0.000 2.205 208 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 208 N C 1.532 177.188 175.510 0.243 0.000 1.015 208 N CA 2.165 55.386 53.050 0.285 0.000 0.862 208 N CB 0.003 38.572 38.487 0.137 0.000 0.986 208 N HN 0.605 nan 8.380 nan 0.000 0.429 209 V N -4.210 115.804 119.914 0.167 0.000 3.548 209 V HA 0.573 4.693 4.120 -0.000 0.000 0.279 209 V C 0.660 176.841 176.094 0.144 0.000 1.446 209 V CA 0.174 62.520 62.300 0.077 0.000 1.023 209 V CB 0.540 32.365 31.823 0.002 0.000 0.820 209 V HN 0.078 nan 8.190 nan 0.000 0.438 210 A N 0.199 123.130 122.820 0.185 0.000 3.253 210 A HA 0.881 5.201 4.320 -0.000 0.000 0.290 210 A C 1.369 179.038 177.584 0.141 0.000 0.950 210 A CA 0.440 52.567 52.037 0.151 0.000 0.986 210 A CB 0.383 19.439 19.000 0.094 0.000 1.104 210 A HN 0.699 nan 8.150 nan 0.000 0.481 211 A N 0.681 123.591 122.820 0.151 0.000 1.902 211 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 211 A C 2.116 179.677 177.584 -0.038 0.000 1.181 211 A CA 1.791 53.831 52.037 0.006 0.000 0.623 211 A CB -0.358 18.450 19.000 -0.321 0.000 0.818 211 A HN 0.654 nan 8.150 nan 0.000 0.443 212 R N -0.507 119.959 120.500 -0.057 0.000 2.062 212 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 212 R C 1.569 177.871 176.300 0.003 0.000 1.136 212 R CA 1.770 57.845 56.100 -0.042 0.000 0.948 212 R CB -0.377 29.901 30.300 -0.036 0.000 0.845 212 R HN 0.401 nan 8.270 nan 0.000 0.430 213 D N 0.119 120.536 120.400 0.027 0.000 2.123 213 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 213 D C 1.905 178.241 176.300 0.059 0.000 0.992 213 D CA 1.228 55.253 54.000 0.042 0.000 0.833 213 D CB -0.041 40.788 40.800 0.048 0.000 0.954 213 D HN 0.243 nan 8.370 nan 0.000 0.455 214 M N 0.313 119.956 119.600 0.071 0.000 2.132 214 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 214 M C 2.318 178.654 176.300 0.060 0.000 1.065 214 M CA 0.768 56.120 55.300 0.087 0.000 1.122 214 M CB -1.023 31.640 32.600 0.105 0.000 1.365 214 M HN -0.041 nan 8.290 nan 0.000 0.411 215 A N -0.211 122.630 122.820 0.034 0.000 1.883 215 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 215 A C 2.109 179.706 177.584 0.022 0.000 1.186 215 A CA 2.133 54.180 52.037 0.017 0.000 0.624 215 A CB -0.818 18.177 19.000 -0.008 0.000 0.822 215 A HN 0.500 nan 8.150 nan 0.000 0.444 216 Q N -0.575 119.239 119.800 0.023 0.000 2.084 216 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 216 Q C 2.055 178.081 176.000 0.042 0.000 0.978 216 Q CA 2.231 58.050 55.803 0.026 0.000 0.844 216 Q CB -0.404 28.347 28.738 0.021 0.000 0.898 216 Q HN 0.672 nan 8.270 nan 0.000 0.426 217 M N -0.972 118.663 119.600 0.058 0.000 2.086 217 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 217 M C 1.929 178.275 176.300 0.078 0.000 1.067 217 M CA 1.855 57.202 55.300 0.078 0.000 1.116 217 M CB -0.272 32.391 32.600 0.104 0.000 1.348 217 M HN 0.427 nan 8.290 nan 0.000 0.407 218 C N 0.432 119.774 119.300 0.069 0.000 2.425 218 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 218 C C 2.694 177.711 174.990 0.046 0.000 1.280 218 C CA 1.329 60.387 59.018 0.066 0.000 1.744 218 C CB -1.085 26.689 27.740 0.056 0.000 1.989 218 C HN 0.610 nan 8.230 nan 0.000 0.491 219 K N 0.614 121.033 120.400 0.032 0.000 2.031 219 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 219 K C 1.924 178.525 176.600 0.002 0.000 1.049 219 K CA 1.134 57.431 56.287 0.016 0.000 0.939 219 K CB -0.232 32.278 32.500 0.017 0.000 0.717 219 K HN 0.413 nan 8.250 nan 0.000 0.438 220 L N 0.687 121.924 121.223 0.022 0.000 2.042 220 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 220 L C 2.640 179.433 176.870 -0.128 0.000 1.076 220 L CA 1.445 56.298 54.840 0.020 0.000 0.749 220 L CB -0.606 41.489 42.059 0.061 0.000 0.893 220 L HN 0.314 nan 8.230 nan 0.000 0.432 221 A N -0.073 122.709 122.820 -0.063 0.000 1.877 221 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 221 A C 2.533 180.032 177.584 -0.141 0.000 1.186 221 A CA 1.722 53.719 52.037 -0.068 0.000 0.620 221 A CB -0.784 18.328 19.000 0.188 0.000 0.822 221 A HN 0.403 nan 8.150 nan 0.000 0.443 222 A N -0.246 122.541 122.820 -0.055 0.000 1.972 222 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 222 A C 1.802 179.294 177.584 -0.154 0.000 1.169 222 A CA 1.689 53.699 52.037 -0.045 0.000 0.635 222 A CB -0.460 18.545 19.000 0.007 0.000 0.810 222 A HN 0.647 nan 8.150 nan 0.000 0.446 223 E N -1.755 118.285 120.200 -0.266 0.000 2.481 223 E HA 0.266 4.616 4.350 -0.000 0.000 0.195 223 E C 1.108 177.266 176.600 -0.736 0.000 1.047 223 E CA 0.317 56.469 56.400 -0.415 0.000 0.867 223 E CB -0.049 29.432 29.700 -0.366 0.000 0.858 223 E HN 0.741 nan 8.360 nan 0.000 0.513 224 G N 1.654 109.970 108.800 -0.807 0.000 2.141 224 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.242 224 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.242 224 G C -0.106 174.084 174.900 -1.183 0.000 0.982 224 G CA -0.195 44.233 45.100 -1.121 0.000 0.662 224 G HN 0.347 nan 8.290 nan 0.000 0.527 225 H N 0.263 118.942 119.070 -0.651 0.000 2.680 225 H HA 0.418 4.974 4.556 -0.000 0.000 0.224 225 H C 1.296 176.459 175.328 -0.276 0.000 1.866 225 H CA -0.898 54.942 56.048 -0.347 0.000 1.302 225 H CB -0.742 28.916 29.762 -0.174 0.000 1.709 225 H HN 0.403 nan 8.280 nan 0.000 0.537 226 F N 0.708 120.715 119.950 0.096 0.000 2.234 226 F HA -0.113 4.414 4.527 0.000 0.000 0.299 226 F C 2.533 178.374 175.800 0.069 0.000 1.087 226 F CA 0.779 58.819 58.000 0.066 0.000 1.340 226 F CB -0.027 38.997 39.000 0.040 0.000 1.031 226 F HN 0.456 nan 8.300 nan 0.000 0.500 227 A N 0.340 123.296 122.820 0.225 0.000 1.877 227 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 227 A C 1.982 179.629 177.584 0.106 0.000 1.186 227 A CA 1.791 53.914 52.037 0.144 0.000 0.620 227 A CB -0.683 18.382 19.000 0.109 0.000 0.822 227 A HN 0.294 nan 8.150 nan 0.000 0.443 228 E N 0.170 120.422 120.200 0.087 0.000 2.058 228 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 228 E C 2.237 178.882 176.600 0.076 0.000 0.997 228 E CA 1.504 57.939 56.400 0.058 0.000 0.801 228 E CB -0.499 29.217 29.700 0.027 0.000 0.746 228 E HN 0.575 nan 8.360 nan 0.000 0.450 229 A N 0.644 123.525 122.820 0.102 0.000 1.933 229 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 229 A C 2.141 179.801 177.584 0.128 0.000 1.175 229 A CA 1.787 53.893 52.037 0.116 0.000 0.628 229 A CB -0.466 18.620 19.000 0.143 0.000 0.814 229 A HN 0.114 nan 8.150 nan 0.000 0.444 230 R N -0.529 120.054 120.500 0.138 0.000 2.115 230 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 230 R C 1.858 178.218 176.300 0.101 0.000 1.111 230 R CA 1.446 57.621 56.100 0.126 0.000 0.976 230 R CB -0.389 29.985 30.300 0.123 0.000 0.870 230 R HN 0.303 nan 8.270 nan 0.000 0.445 231 V N 0.954 120.918 119.914 0.083 0.000 2.332 231 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 231 V C 2.198 178.330 176.094 0.064 0.000 1.055 231 V CA 1.987 64.325 62.300 0.063 0.000 1.038 231 V CB -0.354 31.496 31.823 0.044 0.000 0.651 231 V HN 0.331 nan 8.190 nan 0.000 0.450 232 I N 0.204 120.815 120.570 0.068 0.000 2.179 232 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 232 I C 2.466 178.635 176.117 0.086 0.000 1.088 232 I CA 1.986 63.326 61.300 0.067 0.000 1.357 232 I CB -0.621 37.420 38.000 0.070 0.000 1.051 232 I HN 0.401 nan 8.210 nan 0.000 0.409 233 N N 0.600 119.371 118.700 0.120 0.000 2.149 233 N HA -0.242 4.498 4.740 -0.000 0.000 0.188 233 N C 1.923 177.511 175.510 0.129 0.000 1.019 233 N CA 1.304 54.452 53.050 0.164 0.000 0.857 233 N CB 0.064 38.665 38.487 0.190 0.000 0.997 233 N HN 0.475 nan 8.380 nan 0.000 0.426 234 Q N 0.131 120.000 119.800 0.114 0.000 2.124 234 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 234 Q C 2.087 178.184 176.000 0.162 0.000 0.977 234 Q CA 1.270 57.145 55.803 0.120 0.000 0.850 234 Q CB -0.024 28.779 28.738 0.108 0.000 0.901 234 Q HN 0.204 nan 8.270 nan 0.000 0.429 235 R N 0.286 120.860 120.500 0.123 0.000 2.115 235 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 235 R C 1.775 178.163 176.300 0.147 0.000 1.111 235 R CA 0.946 57.123 56.100 0.129 0.000 0.976 235 R CB 0.052 30.367 30.300 0.025 0.000 0.870 235 R HN 0.212 nan 8.270 nan 0.000 0.445 236 L N -0.521 120.700 121.223 -0.002 0.000 2.509 236 L HA 0.053 4.393 4.340 -0.000 0.000 0.222 236 L C 1.904 178.519 176.870 -0.424 0.000 1.123 236 L CA -0.049 54.657 54.840 -0.223 0.000 0.856 236 L CB -0.174 41.679 42.059 -0.344 0.000 0.985 236 L HN 0.221 nan 8.230 nan 0.000 0.456 237 M N 1.220 120.718 119.600 -0.170 0.000 2.108 237 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 237 M C -0.725 175.551 176.300 -0.040 0.000 1.066 237 M CA 2.113 57.388 55.300 -0.041 0.000 1.107 237 M CB -1.128 31.512 32.600 0.066 0.000 1.356 237 M HN -0.080 nan 8.290 nan 0.000 0.406 238 P HA -0.139 nan 4.420 nan 0.000 0.215 238 P C 1.677 178.965 177.300 -0.019 0.000 1.153 238 P CA 0.993 64.029 63.100 -0.105 0.000 0.853 238 P CB -0.187 31.363 31.700 -0.250 0.000 0.788 239 L N -0.960 120.238 121.223 -0.041 0.000 2.046 239 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 239 L C 2.312 179.246 176.870 0.107 0.000 1.077 239 L CA 2.018 56.860 54.840 0.004 0.000 0.747 239 L CB -1.603 40.433 42.059 -0.037 0.000 0.896 239 L HN 0.099 nan 8.230 nan 0.000 0.432 240 H N -0.671 118.474 119.070 0.124 0.000 2.387 240 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 240 H C 2.076 177.565 175.328 0.267 0.000 1.099 240 H CA 1.802 57.962 56.048 0.186 0.000 1.315 240 H CB -0.412 29.427 29.762 0.128 0.000 1.380 240 H HN 0.527 nan 8.280 nan 0.000 0.513 241 N N 0.019 118.897 118.700 0.296 0.000 2.258 241 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 241 N C 1.642 177.307 175.510 0.259 0.000 1.029 241 N CA 0.372 53.568 53.050 0.245 0.000 0.857 241 N CB 0.282 38.844 38.487 0.126 0.000 1.008 241 N HN 0.013 nan 8.380 nan 0.000 0.433 242 K N 1.083 121.572 120.400 0.149 0.000 2.439 242 K HA 0.075 4.395 4.320 -0.000 0.000 0.197 242 K C 1.388 178.013 176.600 0.042 0.000 1.041 242 K CA 0.361 56.700 56.287 0.087 0.000 0.970 242 K CB -0.267 32.256 32.500 0.039 0.000 0.773 242 K HN 0.303 nan 8.250 nan 0.000 0.479 243 L N -0.094 121.132 121.223 0.005 0.000 2.633 243 L HA -0.026 4.314 4.340 -0.000 0.000 0.235 243 L C 0.524 177.036 176.870 -0.596 0.000 1.163 243 L CA 0.644 55.322 54.840 -0.268 0.000 0.859 243 L CB -0.256 41.600 42.059 -0.338 0.000 0.973 243 L HN 0.013 nan 8.230 nan 0.000 0.451 244 F N -3.448 116.531 119.950 0.047 0.000 2.775 244 F HA 0.146 4.672 4.527 -0.000 0.000 0.313 244 F C 1.471 177.284 175.800 0.022 0.000 1.121 244 F CA -0.143 57.879 58.000 0.036 0.000 1.206 244 F CB -0.135 38.887 39.000 0.038 0.000 1.052 244 F HN -0.297 nan 8.300 nan 0.000 0.524 245 V N 0.148 120.130 119.914 0.114 0.000 2.490 245 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 245 V C 0.849 176.968 176.094 0.042 0.000 1.061 245 V CA 1.956 64.295 62.300 0.065 0.000 1.064 245 V CB -0.075 31.759 31.823 0.019 0.000 0.670 245 V HN 0.286 nan 8.190 nan 0.000 0.461 246 E N -0.657 119.558 120.200 0.025 0.000 2.359 246 E HA 0.398 4.748 4.350 -0.000 0.000 0.266 246 E C -2.723 173.897 176.600 0.033 0.000 0.920 246 E CA -2.465 53.945 56.400 0.016 0.000 0.788 246 E CB 1.643 31.331 29.700 -0.019 0.000 1.279 246 E HN 0.064 nan 8.360 nan 0.000 0.438 247 P HA -0.055 nan 4.420 nan 0.000 0.263 247 P C -0.680 176.640 177.300 0.034 0.000 1.195 247 P CA 0.144 63.282 63.100 0.063 0.000 0.762 247 P CB 0.230 31.957 31.700 0.046 0.000 0.799 248 N N 4.979 123.713 118.700 0.058 0.000 2.412 248 N HA 0.000 4.740 4.740 -0.000 0.000 0.258 248 N C -1.587 173.934 175.510 0.018 0.000 1.236 248 N CA -1.044 51.996 53.050 -0.017 0.000 0.882 248 N CB 0.077 38.599 38.487 0.059 0.000 1.066 248 N HN 0.279 nan 8.380 nan 0.000 0.465 249 P HA 0.173 nan 4.420 nan 0.000 0.259 249 P C 0.814 178.102 177.300 -0.020 0.000 1.530 249 P CA 0.076 63.156 63.100 -0.034 0.000 1.022 249 P CB 0.014 31.706 31.700 -0.014 0.000 1.514 250 I N 1.114 121.677 120.570 -0.012 0.000 2.127 250 I HA -0.170 4.000 4.170 -0.000 0.000 0.241 250 I C -0.565 175.574 176.117 0.037 0.000 1.075 250 I CA 1.767 63.075 61.300 0.013 0.000 1.334 250 I CB -2.016 35.986 38.000 0.003 0.000 1.040 250 I HN 0.059 nan 8.210 nan 0.000 0.405 251 P HA -0.116 nan 4.420 nan 0.000 0.217 251 P C 2.009 179.357 177.300 0.079 0.000 1.151 251 P CA 1.001 64.120 63.100 0.033 0.000 0.828 251 P CB 0.081 31.748 31.700 -0.055 0.000 0.788 252 V N 0.015 119.919 119.914 -0.016 0.000 2.453 252 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 252 V C 2.056 178.158 176.094 0.013 0.000 1.048 252 V CA 1.842 64.134 62.300 -0.014 0.000 1.049 252 V CB -0.765 31.017 31.823 -0.067 0.000 0.672 252 V HN 0.048 nan 8.190 nan 0.000 0.457 253 K N -1.345 119.073 120.400 0.029 0.000 2.057 253 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 253 K C 1.868 178.490 176.600 0.036 0.000 1.050 253 K CA 1.962 58.262 56.287 0.022 0.000 0.935 253 K CB -0.355 32.164 32.500 0.032 0.000 0.715 253 K HN 0.678 nan 8.250 nan 0.000 0.439 254 W N 1.675 122.947 121.300 -0.047 0.000 2.358 254 W HA -0.231 4.429 4.660 0.000 0.000 0.303 254 W C 2.181 178.672 176.519 -0.046 0.000 1.208 254 W CA 2.213 59.532 57.345 -0.042 0.000 1.274 254 W CB -0.292 29.145 29.460 -0.038 0.000 1.138 254 W HN 0.083 nan 8.180 nan 0.000 0.515 255 A N -0.382 122.452 122.820 0.022 0.000 1.883 255 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 255 A C 1.996 179.414 177.584 -0.277 0.000 1.186 255 A CA 2.002 53.949 52.037 -0.150 0.000 0.624 255 A CB -1.551 17.465 19.000 0.026 0.000 0.822 255 A HN 0.422 nan 8.150 nan 0.000 0.444 256 C N -0.661 118.524 119.300 -0.192 0.000 2.413 256 C HA -0.099 4.361 4.460 -0.000 0.000 0.276 256 C C 2.736 177.566 174.990 -0.266 0.000 1.248 256 C CA 1.413 60.307 59.018 -0.206 0.000 1.742 256 C CB -0.944 26.718 27.740 -0.131 0.000 2.017 256 C HN 0.712 nan 8.230 nan 0.000 0.481 257 K N 0.870 121.082 120.400 -0.312 0.000 2.057 257 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 257 K C 1.972 178.311 176.600 -0.435 0.000 1.050 257 K CA 1.765 57.852 56.287 -0.334 0.000 0.935 257 K CB -0.238 32.074 32.500 -0.314 0.000 0.715 257 K HN 0.365 nan 8.250 nan 0.000 0.439 258 E N 0.967 120.750 120.200 -0.695 0.000 2.110 258 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 258 E C 1.707 178.082 176.600 -0.375 0.000 0.988 258 E CA 1.100 57.099 56.400 -0.669 0.000 0.804 258 E CB -0.085 28.965 29.700 -1.083 0.000 0.745 258 E HN 0.363 nan 8.360 nan 0.000 0.458 259 L N -1.145 119.882 121.223 -0.327 0.000 2.599 259 L HA 0.196 4.536 4.340 -0.000 0.000 0.230 259 L C 1.440 178.178 176.870 -0.220 0.000 1.141 259 L CA 0.378 55.073 54.840 -0.242 0.000 0.877 259 L CB -0.293 41.619 42.059 -0.245 0.000 1.009 259 L HN 0.406 nan 8.230 nan 0.000 0.447 260 G N 0.282 108.949 108.800 -0.222 0.000 2.153 260 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 260 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 260 G C 0.820 175.613 174.900 -0.179 0.000 0.994 260 G CA 0.472 45.466 45.100 -0.177 0.000 0.698 260 G HN 0.366 nan 8.290 nan 0.000 0.521 261 L N -0.614 120.474 121.223 -0.224 0.000 2.156 261 L HA 0.241 4.581 4.340 -0.000 0.000 0.208 261 L C 1.621 178.400 176.870 -0.153 0.000 1.095 261 L CA 1.417 56.118 54.840 -0.231 0.000 0.770 261 L CB -0.133 41.723 42.059 -0.338 0.000 0.914 261 L HN 0.514 nan 8.230 nan 0.000 0.439 262 V N -5.493 114.337 119.914 -0.140 0.000 3.001 262 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 262 V C 0.715 176.754 176.094 -0.093 0.000 1.099 262 V CA -0.406 61.837 62.300 -0.096 0.000 0.989 262 V CB 1.519 33.295 31.823 -0.078 0.000 1.040 262 V HN -0.063 nan 8.190 nan 0.000 0.434 263 A N 2.176 124.957 122.820 -0.065 0.000 1.873 263 A HA 0.265 4.585 4.320 -0.000 0.000 0.215 263 A C 1.362 178.915 177.584 -0.053 0.000 1.186 263 A CA 1.878 53.882 52.037 -0.055 0.000 0.616 263 A CB -0.562 18.416 19.000 -0.036 0.000 0.823 263 A HN 1.732 nan 8.150 nan 0.000 0.442 264 T N -2.582 111.947 114.554 -0.041 0.000 2.906 264 T HA 0.462 4.812 4.350 -0.000 0.000 0.295 264 T C -0.591 174.096 174.700 -0.022 0.000 1.075 264 T CA 0.025 62.109 62.100 -0.027 0.000 1.005 264 T CB 1.892 70.755 68.868 -0.007 0.000 1.136 264 T HN 0.204 nan 8.240 nan 0.000 0.498 265 D N 0.500 120.902 120.400 0.004 0.000 2.395 265 D HA 0.136 4.775 4.640 -0.000 0.000 0.226 265 D C 0.235 176.562 176.300 0.045 0.000 1.146 265 D CA -0.295 53.725 54.000 0.033 0.000 0.830 265 D CB -0.614 40.250 40.800 0.107 0.000 0.958 265 D HN 0.514 nan 8.370 nan 0.000 0.501 266 T N 0.950 115.520 114.554 0.027 0.000 2.928 266 T HA 0.330 4.680 4.350 -0.000 0.000 0.305 266 T C 0.327 175.038 174.700 0.019 0.000 1.035 266 T CA 0.055 62.169 62.100 0.024 0.000 1.145 266 T CB 0.693 69.570 68.868 0.015 0.000 0.963 266 T HN 0.061 nan 8.240 nan 0.000 0.545 267 L N 2.002 123.236 121.223 0.018 0.000 2.230 267 L HA 0.648 4.988 4.340 -0.000 0.000 0.255 267 L C 0.360 177.235 176.870 0.009 0.000 1.039 267 L CA -1.193 53.654 54.840 0.012 0.000 0.846 267 L CB 1.231 43.298 42.059 0.014 0.000 1.419 267 L HN 0.393 nan 8.230 nan 0.000 0.435 268 R N 0.259 120.762 120.500 0.005 0.000 2.532 268 R HA 0.612 4.952 4.340 -0.000 0.000 0.295 268 R C -1.083 175.218 176.300 0.001 0.000 0.968 268 R CA -0.909 55.193 56.100 0.003 0.000 0.916 268 R CB 1.213 31.514 30.300 0.002 0.000 1.124 268 R HN 0.406 nan 8.270 nan 0.000 0.463 269 L N 4.270 125.493 121.223 0.000 0.000 2.543 269 L HA 0.010 4.350 4.340 -0.000 0.000 0.285 269 L C -0.871 175.996 176.870 -0.005 0.000 1.236 269 L CA -0.745 54.094 54.840 -0.002 0.000 0.871 269 L CB 0.325 42.383 42.059 -0.002 0.000 1.121 269 L HN 0.495 nan 8.230 nan 0.000 0.501 270 P HA 0.013 nan 4.420 nan 0.000 0.249 270 P C 0.016 177.316 177.300 0.000 0.000 1.241 270 P CA 0.289 63.387 63.100 -0.004 0.000 0.781 270 P CB 0.366 32.062 31.700 -0.006 0.000 1.088 271 M N 1.084 120.685 119.600 0.001 0.000 2.238 271 M HA 0.184 4.664 4.480 -0.000 0.000 0.347 271 M C 0.868 177.170 176.300 0.005 0.000 1.173 271 M CA 0.546 55.848 55.300 0.004 0.000 1.147 271 M CB 0.474 33.077 32.600 0.006 0.000 1.547 271 M HN -0.035 nan 8.290 nan 0.000 0.455 272 T N 0.823 115.379 114.554 0.004 0.000 2.916 272 T HA 0.765 5.115 4.350 -0.000 0.000 0.292 272 T C -2.747 171.954 174.700 0.002 0.000 1.064 272 T CA -1.960 60.142 62.100 0.002 0.000 1.011 272 T CB 1.461 70.328 68.868 -0.002 0.000 1.152 272 T HN 0.307 nan 8.240 nan 0.000 0.510 273 P HA 0.205 nan 4.420 nan 0.000 0.268 273 P C 0.094 177.380 177.300 -0.024 0.000 1.208 273 P CA -0.552 62.551 63.100 0.005 0.000 0.777 273 P CB 0.281 31.986 31.700 0.008 0.000 0.875 274 I N 1.481 122.026 120.570 -0.042 0.000 2.815 274 I HA -0.017 4.153 4.170 -0.000 0.000 0.291 274 I C 0.860 176.889 176.117 -0.146 0.000 1.209 274 I CA 0.294 61.522 61.300 -0.119 0.000 1.431 274 I CB 0.543 38.408 38.000 -0.225 0.000 1.351 274 I HN 0.455 nan 8.210 nan 0.000 0.585 275 T N 2.163 116.631 114.554 -0.143 0.000 2.849 275 T HA 0.139 4.489 4.350 -0.000 0.000 0.284 275 T C 0.872 175.462 174.700 -0.184 0.000 1.004 275 T CA -0.674 61.350 62.100 -0.127 0.000 1.021 275 T CB 1.039 69.853 68.868 -0.090 0.000 1.013 275 T HN 0.584 nan 8.240 nan 0.000 0.527 276 D N 0.742 121.057 120.400 -0.143 0.000 2.133 276 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 276 D C 2.165 178.365 176.300 -0.167 0.000 0.997 276 D CA 1.673 55.581 54.000 -0.153 0.000 0.840 276 D CB -0.576 40.169 40.800 -0.092 0.000 0.947 276 D HN 0.628 nan 8.370 nan 0.000 0.452 277 S N -0.152 115.471 115.700 -0.128 0.000 2.383 277 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 277 S C 2.088 176.603 174.600 -0.142 0.000 1.026 277 S CA 1.624 59.758 58.200 -0.110 0.000 0.981 277 S CB -0.403 62.752 63.200 -0.074 0.000 0.818 277 S HN 0.308 nan 8.310 nan 0.000 0.472 278 G N 1.079 109.772 108.800 -0.177 0.000 2.408 278 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 278 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 278 G C 1.649 176.342 174.900 -0.346 0.000 1.150 278 G CA 0.290 45.267 45.100 -0.206 0.000 0.776 278 G HN 0.485 nan 8.290 nan 0.000 0.542 279 R N 0.056 120.236 120.500 -0.534 0.000 2.091 279 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 279 R C 2.456 178.463 176.300 -0.488 0.000 1.136 279 R CA 1.501 57.041 56.100 -0.933 0.000 0.959 279 R CB -0.269 29.497 30.300 -0.891 0.000 0.856 279 R HN 0.523 nan 8.270 nan 0.000 0.437 280 E N -0.341 119.704 120.200 -0.259 0.000 2.051 280 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 280 E C 1.545 178.103 176.600 -0.071 0.000 0.991 280 E CA 1.827 58.158 56.400 -0.115 0.000 0.799 280 E CB 0.121 29.770 29.700 -0.085 0.000 0.748 280 E HN 0.237 nan 8.360 nan 0.000 0.449 281 T N 0.434 114.936 114.554 -0.087 0.000 2.684 281 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 281 T C 1.950 176.641 174.700 -0.014 0.000 1.036 281 T CA 1.525 63.599 62.100 -0.045 0.000 1.148 281 T CB -0.272 68.567 68.868 -0.048 0.000 0.863 281 T HN 0.027 nan 8.240 nan 0.000 0.436 282 V N 1.168 121.065 119.914 -0.029 0.000 2.323 282 V HA -0.102 4.018 4.120 -0.000 0.000 0.244 282 V C 2.621 178.819 176.094 0.173 0.000 1.041 282 V CA 1.577 63.920 62.300 0.073 0.000 1.025 282 V CB -0.621 31.270 31.823 0.114 0.000 0.656 282 V HN 0.322 nan 8.190 nan 0.000 0.451 283 R N 0.286 120.918 120.500 0.219 0.000 2.103 283 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 283 R C 2.291 178.671 176.300 0.134 0.000 1.142 283 R CA 1.810 58.062 56.100 0.254 0.000 0.960 283 R CB -0.477 29.988 30.300 0.276 0.000 0.858 283 R HN 0.508 nan 8.270 nan 0.000 0.439 284 A N 0.423 123.295 122.820 0.086 0.000 1.902 284 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 284 A C 2.325 179.962 177.584 0.089 0.000 1.181 284 A CA 1.680 53.761 52.037 0.073 0.000 0.623 284 A CB -0.740 18.286 19.000 0.043 0.000 0.818 284 A HN 0.540 nan 8.150 nan 0.000 0.443 285 A N -0.222 122.641 122.820 0.072 0.000 1.902 285 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 285 A C 2.164 179.806 177.584 0.097 0.000 1.181 285 A CA 1.469 53.546 52.037 0.066 0.000 0.623 285 A CB -0.608 18.415 19.000 0.037 0.000 0.818 285 A HN 0.474 nan 8.150 nan 0.000 0.443 286 L N -0.935 120.345 121.223 0.094 0.000 2.046 286 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 286 L C 2.634 179.544 176.870 0.067 0.000 1.077 286 L CA 1.866 56.750 54.840 0.074 0.000 0.747 286 L CB -0.426 41.676 42.059 0.071 0.000 0.896 286 L HN 0.351 nan 8.230 nan 0.000 0.432 287 K N -1.230 119.218 120.400 0.079 0.000 2.026 287 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 287 K C 2.264 178.905 176.600 0.068 0.000 1.048 287 K CA 1.100 57.425 56.287 0.063 0.000 0.929 287 K CB -0.280 32.259 32.500 0.064 0.000 0.713 287 K HN 0.297 nan 8.250 nan 0.000 0.439 288 H N 0.272 119.349 119.070 0.012 0.000 2.390 288 H HA -0.109 4.447 4.556 0.000 0.000 0.298 288 H C 1.519 176.846 175.328 -0.001 0.000 1.106 288 H CA 1.766 57.818 56.048 0.006 0.000 1.297 288 H CB 0.154 29.919 29.762 0.006 0.000 1.375 288 H HN 0.232 nan 8.280 nan 0.000 0.509 289 A N -0.104 122.785 122.820 0.115 0.000 2.209 289 A HA 0.146 4.466 4.320 -0.000 0.000 0.212 289 A C 1.873 179.459 177.584 0.004 0.000 1.158 289 A CA 1.130 53.198 52.037 0.053 0.000 0.742 289 A CB -0.588 18.443 19.000 0.052 0.000 0.790 289 A HN 0.657 nan 8.150 nan 0.000 0.472 290 G N -1.250 107.546 108.800 -0.007 0.000 2.176 290 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 290 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 290 G C 0.542 175.440 174.900 -0.002 0.000 1.024 290 G CA 0.550 45.641 45.100 -0.014 0.000 0.755 290 G HN 0.495 nan 8.290 nan 0.000 0.507 291 L N -1.599 119.628 121.223 0.005 0.000 2.463 291 L HA 0.471 4.811 4.340 -0.000 0.000 0.219 291 L C 1.620 178.481 176.870 -0.015 0.000 1.088 291 L CA 0.283 55.121 54.840 -0.002 0.000 0.849 291 L CB 0.056 42.115 42.059 -0.000 0.000 1.012 291 L HN 0.269 nan 8.230 nan 0.000 0.468 292 L N 0.000 121.220 121.223 -0.006 0.000 2.949 292 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 292 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 292 L CB 0.000 42.060 42.059 0.002 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502