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 1yxc_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 KEATGNLTRV 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 0.000 175.831 176.300 -0.781 0.000 1.140 1 M CA 0.000 54.936 55.300 -0.607 0.000 0.988 1 M CB 0.000 32.419 32.600 -0.302 0.000 1.302 2 F N 0.301 120.210 119.950 -0.069 0.000 2.791 2 F HA 0.254 4.781 4.527 0.000 0.000 0.316 2 F C 1.146 176.909 175.800 -0.061 0.000 1.134 2 F CA -0.335 57.615 58.000 -0.084 0.000 1.222 2 F CB 0.565 39.495 39.000 -0.116 0.000 1.034 2 F HN 0.417 nan 8.300 nan 0.000 0.516 3 T N -2.940 111.650 114.554 0.059 0.000 2.883 3 T HA 0.851 5.201 4.350 -0.000 0.000 0.284 3 T C 0.568 175.291 174.700 0.039 0.000 1.041 3 T CA -0.348 61.798 62.100 0.077 0.000 1.007 3 T CB 1.686 70.600 68.868 0.076 0.000 1.220 3 T HN 0.622 nan 8.240 nan 0.000 0.552 4 G N 0.701 109.535 108.800 0.057 0.000 2.562 4 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.250 4 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.250 4 G C 0.054 174.967 174.900 0.022 0.000 1.269 4 G CA -0.094 45.026 45.100 0.034 0.000 0.919 4 G HN 1.558 nan 8.290 nan 0.000 0.574 5 S N 0.087 115.793 115.700 0.010 0.000 2.416 5 S HA 0.583 5.053 4.470 -0.000 0.000 0.287 5 S C 0.354 174.940 174.600 -0.023 0.000 1.139 5 S CA -0.482 57.720 58.200 0.004 0.000 1.058 5 S CB -0.546 62.666 63.200 0.020 0.000 0.967 5 S HN 0.609 nan 8.310 nan 0.000 0.495 6 I N 5.261 125.809 120.570 -0.036 0.000 2.362 6 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 6 I C -0.004 176.061 176.117 -0.086 0.000 0.994 6 I CA -0.848 60.413 61.300 -0.066 0.000 1.158 6 I CB 1.803 39.772 38.000 -0.051 0.000 1.315 6 I HN 0.295 nan 8.210 nan 0.000 0.451 7 V N 6.854 126.680 119.914 -0.147 0.000 2.488 7 V HA 0.466 4.586 4.120 -0.000 0.000 0.277 7 V C 0.687 176.700 176.094 -0.134 0.000 1.046 7 V CA -0.313 61.888 62.300 -0.164 0.000 0.986 7 V CB 1.361 32.956 31.823 -0.380 0.000 0.989 7 V HN 0.840 nan 8.190 nan 0.000 0.475 8 A N 8.067 130.844 122.820 -0.072 0.000 2.805 8 A HA 0.397 4.717 4.320 -0.000 0.000 0.301 8 A C 0.079 177.642 177.584 -0.035 0.000 1.557 8 A CA -0.174 51.832 52.037 -0.051 0.000 1.254 8 A CB -0.506 18.482 19.000 -0.020 0.000 1.114 8 A HN 0.907 nan 8.150 nan 0.000 0.553 9 I N 3.488 124.023 120.570 -0.057 0.000 2.529 9 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 9 I C 0.676 176.790 176.117 -0.005 0.000 1.082 9 I CA -0.418 60.863 61.300 -0.032 0.000 1.406 9 I CB 1.295 39.260 38.000 -0.059 0.000 1.405 9 I HN 0.551 nan 8.210 nan 0.000 0.548 10 V N 3.712 123.637 119.914 0.019 0.000 2.872 10 V HA 0.112 4.232 4.120 -0.000 0.000 0.307 10 V C 0.288 176.386 176.094 0.006 0.000 1.072 10 V CA -0.255 62.052 62.300 0.011 0.000 1.148 10 V CB 0.563 32.395 31.823 0.015 0.000 0.954 10 V HN 0.775 nan 8.190 nan 0.000 0.490 11 T N 6.742 121.294 114.554 -0.003 0.000 2.891 11 T HA 0.359 4.709 4.350 -0.000 0.000 0.315 11 T C -2.358 172.345 174.700 0.003 0.000 1.054 11 T CA -0.677 61.422 62.100 -0.002 0.000 0.958 11 T CB 0.439 69.299 68.868 -0.012 0.000 1.008 11 T HN 0.808 nan 8.240 nan 0.000 0.521 12 P HA 0.262 nan 4.420 nan 0.000 0.271 12 P C -0.631 176.672 177.300 0.004 0.000 1.216 12 P CA -0.225 62.876 63.100 0.002 0.000 0.771 12 P CB 0.623 32.323 31.700 -0.000 0.000 0.864 13 M N 1.997 121.599 119.600 0.004 0.000 2.602 13 M HA 0.267 4.747 4.480 -0.000 0.000 0.312 13 M C 0.492 176.794 176.300 0.004 0.000 1.181 13 M CA -0.804 54.500 55.300 0.006 0.000 0.910 13 M CB 1.771 34.376 32.600 0.009 0.000 1.723 13 M HN 0.318 nan 8.290 nan 0.000 0.459 14 D N 0.188 120.591 120.400 0.006 0.000 2.380 14 D HA 0.028 4.668 4.640 -0.000 0.000 0.254 14 D C 0.641 176.945 176.300 0.007 0.000 1.288 14 D CA -0.252 53.751 54.000 0.005 0.000 1.008 14 D CB 0.305 41.108 40.800 0.005 0.000 1.099 14 D HN 0.414 nan 8.370 nan 0.000 0.537 15 E N -1.631 118.573 120.200 0.007 0.000 2.338 15 E HA -0.077 4.272 4.350 -0.000 0.000 0.197 15 E C 1.451 178.057 176.600 0.010 0.000 1.007 15 E CA 0.816 57.221 56.400 0.009 0.000 0.849 15 E CB -0.367 29.338 29.700 0.008 0.000 0.774 15 E HN 0.436 nan 8.360 nan 0.000 0.506 16 K N -1.082 119.323 120.400 0.009 0.000 2.444 16 K HA 0.161 4.481 4.320 -0.000 0.000 0.193 16 K C 1.318 177.925 176.600 0.011 0.000 1.024 16 K CA 0.494 56.787 56.287 0.009 0.000 1.077 16 K CB 0.623 33.128 32.500 0.009 0.000 0.833 16 K HN 0.319 nan 8.250 nan 0.000 0.517 17 G N 1.675 110.482 108.800 0.011 0.000 2.136 17 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 17 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 17 G C -0.414 174.494 174.900 0.014 0.000 0.989 17 G CA -0.306 44.801 45.100 0.012 0.000 0.682 17 G HN 0.232 nan 8.290 nan 0.000 0.522 18 N N -0.373 118.335 118.700 0.014 0.000 2.492 18 N HA 0.456 5.195 4.740 -0.000 0.000 0.289 18 N C 0.371 175.890 175.510 0.016 0.000 1.133 18 N CA -0.341 52.719 53.050 0.017 0.000 0.961 18 N CB 2.125 40.622 38.487 0.017 0.000 1.186 18 N HN 0.208 nan 8.380 nan 0.000 0.493 19 V N 1.101 121.027 119.914 0.020 0.000 2.617 19 V HA -0.082 4.038 4.120 -0.000 0.000 0.304 19 V C 0.117 176.220 176.094 0.016 0.000 1.040 19 V CA -0.126 62.185 62.300 0.019 0.000 1.149 19 V CB 0.130 31.968 31.823 0.025 0.000 0.914 19 V HN 0.779 nan 8.190 nan 0.000 0.487 20 C N 8.068 127.375 119.300 0.011 0.000 2.200 20 C HA 0.400 4.860 4.460 -0.000 0.000 0.328 20 C C 1.694 176.690 174.990 0.010 0.000 1.148 20 C CA -0.497 58.526 59.018 0.008 0.000 1.624 20 C CB -0.619 27.122 27.740 0.002 0.000 2.167 20 C HN 1.127 nan 8.230 nan 0.000 0.484 21 R N 3.792 124.299 120.500 0.012 0.000 2.091 21 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 21 R C 2.078 178.385 176.300 0.012 0.000 1.136 21 R CA 2.092 58.201 56.100 0.015 0.000 0.959 21 R CB -0.118 30.191 30.300 0.016 0.000 0.856 21 R HN 0.850 nan 8.270 nan 0.000 0.437 22 A N -0.027 122.797 122.820 0.006 0.000 1.902 22 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 22 A C 2.193 179.777 177.584 -0.001 0.000 1.181 22 A CA 1.848 53.886 52.037 0.002 0.000 0.623 22 A CB -0.481 18.517 19.000 -0.003 0.000 0.818 22 A HN 0.424 nan 8.150 nan 0.000 0.443 23 S N -0.492 115.206 115.700 -0.004 0.000 2.368 23 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 23 S C 1.852 176.455 174.600 0.005 0.000 1.030 23 S CA 1.407 59.601 58.200 -0.010 0.000 0.999 23 S CB -0.417 62.773 63.200 -0.015 0.000 0.844 23 S HN 0.459 nan 8.310 nan 0.000 0.459 24 L N 2.278 123.510 121.223 0.016 0.000 2.046 24 L HA -0.029 4.310 4.340 -0.000 0.000 0.208 24 L C 2.179 179.074 176.870 0.042 0.000 1.077 24 L CA 1.832 56.691 54.840 0.031 0.000 0.747 24 L CB -0.647 41.428 42.059 0.028 0.000 0.896 24 L HN 0.190 nan 8.230 nan 0.000 0.432 25 K N -0.308 120.110 120.400 0.030 0.000 2.032 25 K HA -0.290 4.030 4.320 -0.000 0.000 0.209 25 K C 2.335 178.958 176.600 0.038 0.000 1.048 25 K CA 2.040 58.346 56.287 0.032 0.000 0.927 25 K CB -0.235 32.277 32.500 0.020 0.000 0.712 25 K HN 0.301 nan 8.250 nan 0.000 0.441 26 K N 0.657 121.071 120.400 0.023 0.000 2.032 26 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 26 K C 2.171 178.800 176.600 0.048 0.000 1.048 26 K CA 1.686 57.983 56.287 0.015 0.000 0.927 26 K CB -0.141 32.346 32.500 -0.021 0.000 0.712 26 K HN 0.187 nan 8.250 nan 0.000 0.441 27 L N 0.619 121.881 121.223 0.064 0.000 2.046 27 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 27 L C 2.426 179.454 176.870 0.263 0.000 1.077 27 L CA 1.170 56.102 54.840 0.154 0.000 0.747 27 L CB -0.387 41.773 42.059 0.170 0.000 0.896 27 L HN 0.247 nan 8.230 nan 0.000 0.432 28 I N -0.336 120.343 120.570 0.182 0.000 2.252 28 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 28 I C 2.132 178.324 176.117 0.126 0.000 1.102 28 I CA 1.086 62.486 61.300 0.166 0.000 1.385 28 I CB -0.397 37.657 38.000 0.091 0.000 1.064 28 I HN 0.240 nan 8.210 nan 0.000 0.414 29 D N 0.252 120.707 120.400 0.091 0.000 2.123 29 D HA -0.255 4.384 4.640 -0.000 0.000 0.196 29 D C 1.920 178.259 176.300 0.066 0.000 0.992 29 D CA 1.433 55.471 54.000 0.063 0.000 0.833 29 D CB -0.431 40.398 40.800 0.049 0.000 0.954 29 D HN 0.380 nan 8.370 nan 0.000 0.455 30 Y N 1.384 121.640 120.300 -0.074 0.000 2.165 30 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 30 Y C 2.323 178.098 175.900 -0.208 0.000 1.155 30 Y CA 1.769 59.770 58.100 -0.165 0.000 1.164 30 Y CB -0.423 37.887 38.460 -0.250 0.000 0.978 30 Y HN 0.142 nan 8.280 nan 0.000 0.513 31 H N -1.200 117.784 119.070 -0.144 0.000 2.428 31 H HA -0.075 4.481 4.556 -0.000 0.000 0.296 31 H C 2.535 177.765 175.328 -0.163 0.000 1.062 31 H CA 1.563 57.466 56.048 -0.242 0.000 1.350 31 H CB -0.429 29.271 29.762 -0.103 0.000 1.403 31 H HN 0.338 nan 8.280 nan 0.000 0.533 32 V N 1.243 121.164 119.914 0.012 0.000 2.295 32 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 32 V C 2.798 178.863 176.094 -0.049 0.000 1.049 32 V CA 1.699 63.991 62.300 -0.012 0.000 1.024 32 V CB -0.958 30.867 31.823 0.002 0.000 0.648 32 V HN 0.453 nan 8.190 nan 0.000 0.447 33 A N -0.865 121.915 122.820 -0.067 0.000 2.015 33 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 33 A C 2.293 179.810 177.584 -0.112 0.000 1.163 33 A CA 2.000 53.995 52.037 -0.072 0.000 0.646 33 A CB -0.377 18.596 19.000 -0.044 0.000 0.806 33 A HN 0.517 nan 8.150 nan 0.000 0.448 34 S N -1.895 113.682 115.700 -0.205 0.000 2.556 34 S HA 0.379 4.849 4.470 -0.000 0.000 0.216 34 S C 1.306 175.823 174.600 -0.139 0.000 0.970 34 S CA 0.664 58.722 58.200 -0.237 0.000 0.912 34 S CB 0.289 63.170 63.200 -0.532 0.000 0.790 34 S HN 1.573 nan 8.310 nan 0.000 0.504 35 G N 1.974 110.718 108.800 -0.094 0.000 2.132 35 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 35 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 35 G C 0.134 175.010 174.900 -0.039 0.000 0.989 35 G CA 0.155 45.222 45.100 -0.055 0.000 0.676 35 G HN 0.443 nan 8.290 nan 0.000 0.522 36 T N 1.112 115.649 114.554 -0.028 0.000 2.934 36 T HA 0.345 4.695 4.350 -0.000 0.000 0.306 36 T C 1.695 176.372 174.700 -0.038 0.000 1.042 36 T CA 0.720 62.816 62.100 -0.008 0.000 1.145 36 T CB 1.286 70.188 68.868 0.057 0.000 0.982 36 T HN 0.248 nan 8.240 nan 0.000 0.544 37 S N 1.561 117.232 115.700 -0.049 0.000 2.395 37 S HA 0.335 4.804 4.470 -0.000 0.000 0.225 37 S C 0.870 175.413 174.600 -0.095 0.000 1.027 37 S CA 0.507 58.666 58.200 -0.068 0.000 0.965 37 S CB 0.064 63.227 63.200 -0.062 0.000 0.812 37 S HN 0.968 nan 8.310 nan 0.000 0.482 38 A N 0.035 122.797 122.820 -0.097 0.000 2.586 38 A HA 0.704 5.024 4.320 -0.000 0.000 0.291 38 A C -1.811 175.697 177.584 -0.126 0.000 1.062 38 A CA -0.743 51.227 52.037 -0.110 0.000 0.666 38 A CB 0.670 19.600 19.000 -0.117 0.000 1.281 38 A HN 0.178 nan 8.150 nan 0.000 0.421 39 I N 1.073 121.571 120.570 -0.120 0.000 2.406 39 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 39 I C -0.635 175.423 176.117 -0.098 0.000 0.999 39 I CA -0.971 60.244 61.300 -0.141 0.000 1.124 39 I CB 1.947 39.869 38.000 -0.131 0.000 1.289 39 I HN 0.343 nan 8.210 nan 0.000 0.441 40 V N 5.275 125.130 119.914 -0.098 0.000 2.408 40 V HA 0.143 4.263 4.120 -0.000 0.000 0.267 40 V C 0.428 176.477 176.094 -0.075 0.000 1.047 40 V CA -0.062 62.191 62.300 -0.077 0.000 0.937 40 V CB 1.208 32.983 31.823 -0.079 0.000 0.999 40 V HN 0.758 nan 8.190 nan 0.000 0.472 41 S N 4.111 119.766 115.700 -0.074 0.000 2.429 41 S HA 0.444 4.914 4.470 -0.000 0.000 0.302 41 S C 0.171 174.723 174.600 -0.080 0.000 1.115 41 S CA -0.430 57.728 58.200 -0.071 0.000 1.095 41 S CB 0.745 63.901 63.200 -0.073 0.000 0.987 41 S HN 1.063 nan 8.310 nan 0.000 0.474 42 V N 3.885 123.736 119.914 -0.104 0.000 5.961 42 V HA -0.201 3.919 4.120 -0.000 0.000 0.311 42 V C 1.085 177.098 176.094 -0.135 0.000 0.552 42 V CA 1.018 63.193 62.300 -0.209 0.000 0.641 42 V CB -2.637 28.879 31.823 -0.511 0.000 0.286 42 V HN 0.949 nan 8.190 nan 0.000 0.939 43 G N 0.263 109.037 108.800 -0.042 0.000 2.531 43 G HA2 0.429 4.389 3.960 -0.000 0.000 0.253 43 G HA3 0.429 4.389 3.960 -0.000 0.000 0.253 43 G C 0.988 175.920 174.900 0.052 0.000 1.439 43 G CA 0.459 45.581 45.100 0.037 0.000 1.056 43 G HN 0.399 nan 8.290 nan 0.000 0.555 44 T N 0.233 114.864 114.554 0.128 0.000 2.635 44 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 44 T C 2.556 177.297 174.700 0.068 0.000 1.040 44 T CA 2.173 64.347 62.100 0.123 0.000 1.156 44 T CB -0.552 68.448 68.868 0.221 0.000 0.863 44 T HN 0.414 nan 8.240 nan 0.000 0.430 45 T N 0.845 115.435 114.554 0.061 0.000 2.962 45 T HA 0.059 4.409 4.350 -0.000 0.000 0.270 45 T C 1.948 176.652 174.700 0.007 0.000 1.088 45 T CA 0.966 63.086 62.100 0.033 0.000 1.127 45 T CB -0.379 68.508 68.868 0.032 0.000 0.883 45 T HN 0.504 nan 8.240 nan 0.000 0.493 46 G N 0.661 109.458 108.800 -0.006 0.000 3.026 46 G HA2 0.134 4.094 3.960 -0.000 0.000 0.208 46 G HA3 0.134 4.094 3.960 -0.000 0.000 0.208 46 G C 0.160 175.034 174.900 -0.043 0.000 1.169 46 G CA -0.253 44.828 45.100 -0.032 0.000 0.788 46 G HN 0.555 nan 8.290 nan 0.000 0.533 47 E N -0.233 119.952 120.200 -0.024 0.000 2.416 47 E HA -0.276 4.074 4.350 -0.000 0.000 0.249 47 E C 1.866 178.442 176.600 -0.041 0.000 1.124 47 E CA 0.245 56.631 56.400 -0.023 0.000 0.732 47 E CB -1.508 28.184 29.700 -0.013 0.000 1.286 47 E HN 0.628 nan 8.360 nan 0.000 0.394 48 S N -0.788 114.877 115.700 -0.060 0.000 2.392 48 S HA -0.284 4.186 4.470 -0.000 0.000 0.232 48 S C 2.165 176.775 174.600 0.016 0.000 1.041 48 S CA 1.164 59.328 58.200 -0.060 0.000 1.026 48 S CB -0.196 62.999 63.200 -0.009 0.000 0.845 48 S HN 0.560 nan 8.310 nan 0.000 0.465 49 A N 1.831 124.642 122.820 -0.015 0.000 1.948 49 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 49 A C 2.413 179.994 177.584 -0.004 0.000 1.177 49 A CA 2.154 54.171 52.037 -0.033 0.000 0.636 49 A CB -1.209 17.753 19.000 -0.065 0.000 0.815 49 A HN 0.903 nan 8.150 nan 0.000 0.449 50 T N -4.317 110.239 114.554 0.005 0.000 3.084 50 T HA 0.540 4.890 4.350 -0.000 0.000 0.270 50 T C -0.062 174.654 174.700 0.027 0.000 1.008 50 T CA -0.410 61.696 62.100 0.011 0.000 0.900 50 T CB -0.048 68.821 68.868 0.003 0.000 1.084 50 T HN -0.021 nan 8.240 nan 0.000 0.538 51 L N 4.090 125.340 121.223 0.045 0.000 2.309 51 L HA 0.538 4.878 4.340 -0.000 0.000 0.282 51 L C 0.191 177.139 176.870 0.129 0.000 1.036 51 L CA -0.866 54.019 54.840 0.076 0.000 0.806 51 L CB 1.263 43.362 42.059 0.067 0.000 1.220 51 L HN 0.401 nan 8.230 nan 0.000 0.429 52 N N 0.602 119.373 118.700 0.118 0.000 2.381 52 N HA 0.046 4.786 4.740 -0.000 0.000 0.254 52 N C 0.884 176.550 175.510 0.260 0.000 1.264 52 N CA 0.058 53.184 53.050 0.127 0.000 0.942 52 N CB 0.141 38.663 38.487 0.059 0.000 1.190 52 N HN 0.573 nan 8.380 nan 0.000 0.495 53 H N -1.856 117.279 119.070 0.107 0.000 2.421 53 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 53 H C 0.449 175.818 175.328 0.068 0.000 1.087 53 H CA 1.174 57.269 56.048 0.077 0.000 1.330 53 H CB 0.237 29.996 29.762 -0.005 0.000 1.388 53 H HN 0.687 nan 8.280 nan 0.000 0.526 54 D N 0.261 120.770 120.400 0.182 0.000 2.123 54 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 54 D C 1.924 178.303 176.300 0.130 0.000 0.976 54 D CA 0.892 54.958 54.000 0.109 0.000 0.831 54 D CB 0.168 41.010 40.800 0.071 0.000 0.974 54 D HN 0.389 nan 8.370 nan 0.000 0.469 55 E N -0.951 119.336 120.200 0.145 0.000 2.077 55 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 55 E C 1.893 178.615 176.600 0.203 0.000 0.989 55 E CA 0.871 57.354 56.400 0.139 0.000 0.800 55 E CB -0.224 29.543 29.700 0.111 0.000 0.746 55 E HN 0.544 nan 8.360 nan 0.000 0.452 56 H N 0.376 119.527 119.070 0.135 0.000 2.265 56 H HA -0.174 4.382 4.556 -0.000 0.000 0.295 56 H C 2.154 177.611 175.328 0.215 0.000 1.084 56 H CA 1.509 57.657 56.048 0.167 0.000 1.261 56 H CB 0.014 29.899 29.762 0.206 0.000 1.360 56 H HN 0.187 nan 8.280 nan 0.000 0.487 57 A N 0.715 123.771 122.820 0.394 0.000 1.917 57 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 57 A C 2.051 179.799 177.584 0.274 0.000 1.182 57 A CA 2.097 54.338 52.037 0.341 0.000 0.633 57 A CB -0.556 18.462 19.000 0.030 0.000 0.819 57 A HN 0.583 nan 8.150 nan 0.000 0.448 58 D N -0.503 120.007 120.400 0.184 0.000 2.117 58 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 58 D C 2.046 178.421 176.300 0.126 0.000 0.987 58 D CA 1.390 55.468 54.000 0.130 0.000 0.829 58 D CB -0.399 40.458 40.800 0.095 0.000 0.961 58 D HN 0.224 nan 8.370 nan 0.000 0.460 59 V N 0.444 120.439 119.914 0.134 0.000 2.358 59 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 59 V C 2.609 178.756 176.094 0.089 0.000 1.047 59 V CA 0.911 63.266 62.300 0.091 0.000 1.035 59 V CB -0.332 31.527 31.823 0.061 0.000 0.658 59 V HN 0.057 nan 8.190 nan 0.000 0.452 60 V N -0.486 119.510 119.914 0.138 0.000 2.295 60 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 60 V C 2.534 178.681 176.094 0.089 0.000 1.049 60 V CA 1.949 64.297 62.300 0.080 0.000 1.024 60 V CB -0.624 31.224 31.823 0.042 0.000 0.648 60 V HN 0.405 nan 8.190 nan 0.000 0.447 61 M N -1.155 118.532 119.600 0.145 0.000 2.117 61 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 61 M C 2.155 178.497 176.300 0.071 0.000 1.065 61 M CA 1.818 57.186 55.300 0.113 0.000 1.114 61 M CB -1.206 31.464 32.600 0.117 0.000 1.361 61 M HN 0.373 nan 8.290 nan 0.000 0.408 62 M N -0.270 119.370 119.600 0.066 0.000 2.117 62 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 62 M C 1.882 178.204 176.300 0.037 0.000 1.065 62 M CA 1.727 57.056 55.300 0.047 0.000 1.114 62 M CB -0.212 32.416 32.600 0.046 0.000 1.361 62 M HN 0.241 nan 8.290 nan 0.000 0.408 63 T N 1.491 116.065 114.554 0.034 0.000 2.684 63 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 63 T C 1.720 176.429 174.700 0.016 0.000 1.036 63 T CA 1.635 63.747 62.100 0.020 0.000 1.148 63 T CB -0.481 68.391 68.868 0.006 0.000 0.863 63 T HN 0.376 nan 8.240 nan 0.000 0.436 64 L N 0.837 122.071 121.223 0.018 0.000 2.012 64 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 64 L C 2.620 179.502 176.870 0.019 0.000 1.073 64 L CA 1.590 56.439 54.840 0.016 0.000 0.748 64 L CB -0.545 41.531 42.059 0.028 0.000 0.891 64 L HN 0.244 nan 8.230 nan 0.000 0.431 65 D N 0.154 120.570 120.400 0.027 0.000 2.092 65 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 65 D C 2.252 178.564 176.300 0.020 0.000 0.994 65 D CA 1.534 55.548 54.000 0.024 0.000 0.828 65 D CB -0.101 40.716 40.800 0.028 0.000 0.963 65 D HN 0.188 nan 8.370 nan 0.000 0.450 66 L N 0.054 121.290 121.223 0.022 0.000 2.046 66 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 66 L C 2.664 179.545 176.870 0.019 0.000 1.077 66 L CA 1.125 55.978 54.840 0.021 0.000 0.747 66 L CB -0.573 41.501 42.059 0.026 0.000 0.896 66 L HN 0.071 nan 8.230 nan 0.000 0.432 67 A N -0.665 122.164 122.820 0.016 0.000 1.940 67 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 67 A C 1.262 178.849 177.584 0.005 0.000 1.176 67 A CA 1.598 53.641 52.037 0.010 0.000 0.631 67 A CB -0.496 18.504 19.000 -0.000 0.000 0.814 67 A HN 0.577 nan 8.150 nan 0.000 0.446 68 D N -3.288 117.116 120.400 0.006 0.000 2.751 68 D HA -0.136 4.504 4.640 -0.000 0.000 0.233 68 D C 0.919 177.218 176.300 -0.001 0.000 1.149 68 D CA 1.966 55.969 54.000 0.005 0.000 0.682 68 D CB -1.594 39.210 40.800 0.006 0.000 1.068 68 D HN 1.526 nan 8.370 nan 0.000 0.429 69 G N -0.610 108.187 108.800 -0.005 0.000 2.184 69 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.264 69 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.264 69 G C 1.145 176.034 174.900 -0.018 0.000 0.975 69 G CA 0.664 45.757 45.100 -0.012 0.000 0.642 69 G HN 0.571 nan 8.290 nan 0.000 0.536 70 R N -0.649 119.842 120.500 -0.015 0.000 2.276 70 R HA 0.538 4.878 4.340 -0.000 0.000 0.196 70 R C 0.919 177.203 176.300 -0.026 0.000 0.961 70 R CA 0.970 57.060 56.100 -0.017 0.000 1.024 70 R CB 0.649 30.944 30.300 -0.009 0.000 0.940 70 R HN 0.563 nan 8.270 nan 0.000 0.480 71 I N 0.792 121.344 120.570 -0.030 0.000 2.710 71 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 71 I C -2.821 173.262 176.117 -0.057 0.000 1.318 71 I CA -2.734 58.539 61.300 -0.045 0.000 1.045 71 I CB 2.529 40.511 38.000 -0.030 0.000 1.307 71 I HN -0.182 nan 8.210 nan 0.000 0.424 72 P HA 0.242 nan 4.420 nan 0.000 0.271 72 P C -1.311 175.940 177.300 -0.082 0.000 1.218 72 P CA -0.213 62.828 63.100 -0.099 0.000 0.780 72 P CB 0.870 32.468 31.700 -0.170 0.000 0.901 73 V N 4.255 124.132 119.914 -0.062 0.000 2.487 73 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 73 V C 0.189 176.260 176.094 -0.039 0.000 1.028 73 V CA -0.475 61.792 62.300 -0.055 0.000 0.860 73 V CB 1.551 33.344 31.823 -0.050 0.000 0.991 73 V HN 0.391 nan 8.190 nan 0.000 0.427 74 I N 3.629 124.178 120.570 -0.034 0.000 2.404 74 I HA 0.697 4.867 4.170 -0.000 0.000 0.293 74 I C 0.455 176.517 176.117 -0.091 0.000 0.992 74 I CA -0.459 60.833 61.300 -0.013 0.000 1.149 74 I CB 1.873 39.901 38.000 0.046 0.000 1.315 74 I HN 0.698 nan 8.210 nan 0.000 0.446 75 A N 4.622 127.343 122.820 -0.166 0.000 2.301 75 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 75 A C 0.420 177.941 177.584 -0.105 0.000 1.185 75 A CA -0.466 51.405 52.037 -0.276 0.000 0.830 75 A CB 0.537 19.057 19.000 -0.799 0.000 1.112 75 A HN 0.846 nan 8.150 nan 0.000 0.508 76 G N 1.023 109.825 108.800 0.004 0.000 2.343 76 G HA2 0.406 4.366 3.960 -0.000 0.000 0.254 76 G HA3 0.406 4.366 3.960 -0.000 0.000 0.254 76 G C 0.626 175.678 174.900 0.252 0.000 1.277 76 G CA 0.600 45.785 45.100 0.142 0.000 0.909 76 G HN 1.262 nan 8.290 nan 0.000 0.502 77 T N -0.286 114.400 114.554 0.220 0.000 3.275 77 T HA 0.366 4.716 4.350 -0.000 0.000 0.298 77 T C 0.989 175.827 174.700 0.230 0.000 0.988 77 T CA 0.193 62.412 62.100 0.198 0.000 0.936 77 T CB 0.398 69.366 68.868 0.167 0.000 1.159 77 T HN 0.746 nan 8.240 nan 0.000 0.519 78 G N 0.897 109.881 108.800 0.306 0.000 2.441 78 G HA2 0.561 4.521 3.960 -0.000 0.000 0.243 78 G HA3 0.561 4.521 3.960 -0.000 0.000 0.243 78 G C -0.251 174.870 174.900 0.369 0.000 1.281 78 G CA -0.015 45.295 45.100 0.350 0.000 0.854 78 G HN 0.906 nan 8.290 nan 0.000 0.560 79 A N 1.804 124.825 122.820 0.336 0.000 2.594 79 A HA 0.578 4.897 4.320 -0.000 0.000 0.295 79 A C 0.596 178.171 177.584 -0.014 0.000 1.071 79 A CA -0.527 51.679 52.037 0.281 0.000 0.685 79 A CB 1.299 20.456 19.000 0.261 0.000 1.285 79 A HN 0.750 nan 8.150 nan 0.000 0.405 80 N N 0.592 119.054 118.700 -0.397 0.000 2.461 80 N HA 0.226 4.966 4.740 -0.000 0.000 0.188 80 N C 0.243 175.575 175.510 -0.296 0.000 1.134 80 N CA 0.862 53.520 53.050 -0.654 0.000 0.878 80 N CB 0.258 38.040 38.487 -1.176 0.000 0.972 80 N HN 0.917 nan 8.380 nan 0.000 0.456 81 A N -0.312 122.450 122.820 -0.097 0.000 2.318 81 A HA 0.551 4.871 4.320 -0.000 0.000 0.317 81 A C 0.885 178.522 177.584 0.088 0.000 1.159 81 A CA -0.599 51.428 52.037 -0.017 0.000 0.799 81 A CB 0.944 19.938 19.000 -0.010 0.000 1.194 81 A HN 0.120 nan 8.150 nan 0.000 0.479 82 T N 2.025 116.650 114.554 0.119 0.000 2.788 82 T HA -0.129 4.220 4.350 -0.000 0.000 0.268 82 T C 2.230 176.929 174.700 -0.001 0.000 1.044 82 T CA 2.105 64.262 62.100 0.095 0.000 1.139 82 T CB -0.190 68.726 68.868 0.081 0.000 0.867 82 T HN 0.907 nan 8.240 nan 0.000 0.454 83 A N 1.273 124.095 122.820 0.003 0.000 1.933 83 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 83 A C 2.213 179.800 177.584 0.005 0.000 1.175 83 A CA 1.912 53.939 52.037 -0.016 0.000 0.628 83 A CB -0.518 18.472 19.000 -0.017 0.000 0.814 83 A HN 0.455 nan 8.150 nan 0.000 0.444 84 E N -0.161 120.065 120.200 0.044 0.000 2.107 84 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 84 E C 2.061 178.726 176.600 0.108 0.000 0.982 84 E CA 1.175 57.635 56.400 0.101 0.000 0.809 84 E CB -0.388 29.393 29.700 0.134 0.000 0.756 84 E HN 0.470 nan 8.360 nan 0.000 0.459 85 A N 0.577 123.448 122.820 0.085 0.000 1.908 85 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 85 A C 2.270 179.854 177.584 -0.001 0.000 1.181 85 A CA 1.587 53.655 52.037 0.052 0.000 0.627 85 A CB -0.742 18.265 19.000 0.012 0.000 0.818 85 A HN 0.338 nan 8.150 nan 0.000 0.445 86 I N -0.424 120.131 120.570 -0.025 0.000 2.179 86 I HA -0.234 3.935 4.170 -0.000 0.000 0.242 86 I C 2.922 179.017 176.117 -0.037 0.000 1.088 86 I CA 1.584 62.868 61.300 -0.026 0.000 1.357 86 I CB -0.277 37.691 38.000 -0.053 0.000 1.051 86 I HN 0.486 nan 8.210 nan 0.000 0.409 87 S N 1.202 116.878 115.700 -0.039 0.000 2.356 87 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 87 S C 2.102 176.634 174.600 -0.112 0.000 1.032 87 S CA 1.382 59.550 58.200 -0.054 0.000 1.005 87 S CB -0.456 62.736 63.200 -0.013 0.000 0.867 87 S HN 0.335 nan 8.310 nan 0.000 0.449 88 L N 1.870 123.008 121.223 -0.141 0.000 2.083 88 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 88 L C 2.435 179.163 176.870 -0.235 0.000 1.083 88 L CA 2.428 57.077 54.840 -0.319 0.000 0.752 88 L CB -1.543 40.242 42.059 -0.457 0.000 0.899 88 L HN 0.349 nan 8.230 nan 0.000 0.433 89 T N -0.643 113.878 114.554 -0.055 0.000 2.746 89 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 89 T C 1.790 176.487 174.700 -0.005 0.000 1.039 89 T CA 1.385 63.526 62.100 0.068 0.000 1.142 89 T CB -0.176 68.735 68.868 0.072 0.000 0.866 89 T HN 0.382 nan 8.240 nan 0.000 0.444 90 Q N 1.083 120.837 119.800 -0.077 0.000 2.181 90 Q HA -0.002 4.338 4.340 -0.000 0.000 0.205 90 Q C 2.324 178.223 176.000 -0.168 0.000 0.980 90 Q CA 1.143 56.897 55.803 -0.083 0.000 0.862 90 Q CB -0.418 28.276 28.738 -0.074 0.000 0.905 90 Q HN 0.521 nan 8.270 nan 0.000 0.429 91 R N -0.520 119.761 120.500 -0.363 0.000 2.200 91 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 91 R C 1.139 177.120 176.300 -0.532 0.000 1.127 91 R CA 0.936 56.713 56.100 -0.540 0.000 0.989 91 R CB -0.082 29.694 30.300 -0.874 0.000 0.869 91 R HN 0.206 nan 8.270 nan 0.000 0.459 92 F N 0.025 119.956 119.950 -0.032 0.000 2.678 92 F HA 0.186 4.713 4.527 -0.000 0.000 0.305 92 F C 0.318 176.118 175.800 -0.001 0.000 1.090 92 F CA -0.944 57.048 58.000 -0.013 0.000 1.272 92 F CB -0.214 38.779 39.000 -0.012 0.000 1.060 92 F HN -0.235 nan 8.300 nan 0.000 0.576 93 N N 1.550 120.314 118.700 0.108 0.000 2.359 93 N HA 0.111 4.851 4.740 -0.000 0.000 0.261 93 N C 0.887 176.437 175.510 0.066 0.000 1.267 93 N CA 1.360 54.455 53.050 0.074 0.000 0.864 93 N CB -0.205 38.303 38.487 0.034 0.000 1.063 93 N HN 0.499 nan 8.380 nan 0.000 0.474 94 D N -0.558 119.881 120.400 0.064 0.000 2.882 94 D HA -0.246 4.394 4.640 -0.000 0.000 0.229 94 D C 1.126 177.464 176.300 0.063 0.000 1.167 94 D CA 1.510 55.542 54.000 0.053 0.000 0.759 94 D CB -2.018 38.803 40.800 0.036 0.000 1.088 94 D HN 0.577 nan 8.370 nan 0.000 0.425 95 S N -2.809 112.947 115.700 0.095 0.000 2.436 95 S HA 0.386 4.856 4.470 -0.000 0.000 0.228 95 S C 2.511 177.156 174.600 0.075 0.000 1.014 95 S CA 1.447 59.712 58.200 0.108 0.000 0.950 95 S CB 0.494 63.814 63.200 0.201 0.000 0.784 95 S HN 2.355 nan 8.310 nan 0.000 0.504 96 G N 1.631 110.467 108.800 0.060 0.000 2.218 96 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 96 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 96 G C 0.168 175.083 174.900 0.026 0.000 0.994 96 G CA -0.234 44.888 45.100 0.037 0.000 0.637 96 G HN 1.000 nan 8.290 nan 0.000 0.505 97 I N 0.266 120.854 120.570 0.030 0.000 2.892 97 I HA 0.465 4.635 4.170 -0.000 0.000 0.287 97 I C 1.828 177.965 176.117 0.033 0.000 1.205 97 I CA -0.088 61.215 61.300 0.005 0.000 1.409 97 I CB 1.052 39.023 38.000 -0.049 0.000 1.367 97 I HN 0.383 nan 8.210 nan 0.000 0.597 98 V N 1.675 121.616 119.914 0.045 0.000 3.506 98 V HA 0.633 4.752 4.120 -0.000 0.000 0.263 98 V C 0.803 177.048 176.094 0.252 0.000 1.203 98 V CA 0.747 63.108 62.300 0.103 0.000 1.133 98 V CB -1.074 30.747 31.823 -0.003 0.000 0.802 98 V HN 1.250 nan 8.190 nan 0.000 0.459 99 G N -1.716 107.189 108.800 0.174 0.000 2.320 99 G HA2 0.440 4.400 3.960 -0.000 0.000 0.296 99 G HA3 0.440 4.400 3.960 -0.000 0.000 0.296 99 G C -1.622 173.290 174.900 0.020 0.000 1.306 99 G CA 0.059 45.221 45.100 0.104 0.000 0.836 99 G HN 0.298 nan 8.290 nan 0.000 0.517 100 C N -0.632 118.650 119.300 -0.031 0.000 2.634 100 C HA 0.793 5.253 4.460 -0.000 0.000 0.313 100 C C -0.395 174.577 174.990 -0.030 0.000 1.198 100 C CA -0.624 58.381 59.018 -0.021 0.000 1.605 100 C CB 0.971 28.725 27.740 0.023 0.000 2.196 100 C HN 0.836 nan 8.230 nan 0.000 0.486 101 L N 2.466 123.696 121.223 0.011 0.000 2.294 101 L HA 0.644 4.984 4.340 -0.000 0.000 0.283 101 L C -0.009 176.965 176.870 0.174 0.000 1.015 101 L CA 0.522 55.383 54.840 0.035 0.000 0.831 101 L CB 1.177 43.227 42.059 -0.016 0.000 1.217 101 L HN 0.800 nan 8.230 nan 0.000 0.420 102 T N 4.746 119.434 114.554 0.225 0.000 2.833 102 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 102 T C -0.798 174.218 174.700 0.526 0.000 1.015 102 T CA -0.343 61.981 62.100 0.373 0.000 0.963 102 T CB 0.851 69.940 68.868 0.369 0.000 0.955 102 T HN 0.453 nan 8.240 nan 0.000 0.449 103 V N 6.243 126.447 119.914 0.483 0.000 2.881 103 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 103 V C 0.991 177.356 176.094 0.450 0.000 1.070 103 V CA -0.128 62.374 62.300 0.336 0.000 1.074 103 V CB 1.262 33.097 31.823 0.020 0.000 1.012 103 V HN 1.124 nan 8.190 nan 0.000 0.482 104 T N 5.548 120.344 114.554 0.402 0.000 2.905 104 T HA 0.130 4.480 4.350 -0.000 0.000 0.299 104 T C -2.480 172.200 174.700 -0.033 0.000 1.024 104 T CA -0.841 61.386 62.100 0.212 0.000 1.151 104 T CB 0.284 69.251 68.868 0.165 0.000 0.987 104 T HN 0.618 nan 8.240 nan 0.000 0.535 105 P HA 0.049 nan 4.420 nan 0.000 0.261 105 P C -0.621 176.528 177.300 -0.251 0.000 1.165 105 P CA 0.174 62.991 63.100 -0.472 0.000 0.759 105 P CB -0.146 31.173 31.700 -0.634 0.000 0.772 106 Y N 1.932 122.210 120.300 -0.035 0.000 2.419 106 Y HA 0.444 4.994 4.550 -0.000 0.000 0.328 106 Y C 1.391 177.363 175.900 0.120 0.000 1.162 106 Y CA -1.204 56.911 58.100 0.025 0.000 1.174 106 Y CB 0.365 38.848 38.460 0.038 0.000 1.228 106 Y HN 0.543 nan 8.280 nan 0.000 0.473 107 Y N 1.216 121.577 120.300 0.102 0.000 2.786 107 Y HA -0.461 4.089 4.550 -0.000 0.000 0.482 107 Y C 1.335 177.227 175.900 -0.013 0.000 1.231 107 Y CA 2.392 60.526 58.100 0.057 0.000 2.675 107 Y CB -1.424 37.097 38.460 0.102 0.000 0.944 107 Y HN 0.811 nan 8.280 nan 0.000 0.535 108 N N 1.472 120.195 118.700 0.038 0.000 2.467 108 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 108 N C -0.096 175.356 175.510 -0.095 0.000 1.106 108 N CA 1.117 54.142 53.050 -0.042 0.000 0.892 108 N CB -0.237 38.243 38.487 -0.012 0.000 0.969 108 N HN 0.519 nan 8.380 nan 0.000 0.454 109 R N 0.107 120.549 120.500 -0.097 0.000 3.205 109 R HA -0.085 4.255 4.340 -0.000 0.000 0.249 109 R C -2.081 174.178 176.300 -0.069 0.000 0.937 109 R CA 0.494 56.545 56.100 -0.081 0.000 0.641 109 R CB -2.235 28.009 30.300 -0.094 0.000 1.114 109 R HN 0.479 nan 8.270 nan 0.000 0.451 110 P HA 0.049 nan 4.420 nan 0.000 0.272 110 P C 0.395 177.677 177.300 -0.030 0.000 1.230 110 P CA -0.210 62.851 63.100 -0.065 0.000 0.788 110 P CB 0.592 32.229 31.700 -0.106 0.000 0.949 111 S N 0.907 116.599 115.700 -0.013 0.000 2.596 111 S HA 0.014 4.484 4.470 -0.000 0.000 0.260 111 S C 1.366 175.987 174.600 0.034 0.000 1.336 111 S CA -0.434 57.771 58.200 0.008 0.000 0.993 111 S CB 0.285 63.492 63.200 0.010 0.000 0.923 111 S HN 0.395 nan 8.310 nan 0.000 0.567 112 Q N 0.481 120.308 119.800 0.045 0.000 2.135 112 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 112 Q C 2.027 178.094 176.000 0.112 0.000 0.981 112 Q CA 1.971 57.820 55.803 0.077 0.000 0.856 112 Q CB -0.705 28.065 28.738 0.055 0.000 0.902 112 Q HN 0.939 nan 8.270 nan 0.000 0.425 113 E N 0.351 120.599 120.200 0.080 0.000 2.077 113 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 113 E C 1.980 178.671 176.600 0.152 0.000 0.989 113 E CA 1.563 58.030 56.400 0.112 0.000 0.800 113 E CB -0.723 29.012 29.700 0.059 0.000 0.746 113 E HN 0.374 nan 8.360 nan 0.000 0.452 114 G N 0.418 109.269 108.800 0.086 0.000 2.418 114 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 114 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 114 G C 1.379 176.313 174.900 0.057 0.000 1.158 114 G CA 0.866 45.999 45.100 0.054 0.000 0.771 114 G HN 0.257 nan 8.290 nan 0.000 0.545 115 L N -0.355 120.914 121.223 0.077 0.000 2.012 115 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 115 L C 2.452 179.469 176.870 0.245 0.000 1.073 115 L CA 1.176 56.081 54.840 0.108 0.000 0.748 115 L CB -1.404 40.779 42.059 0.206 0.000 0.891 115 L HN 0.403 nan 8.230 nan 0.000 0.431 116 Y N 0.367 120.761 120.300 0.157 0.000 2.128 116 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 116 Y C 2.631 178.612 175.900 0.134 0.000 1.154 116 Y CA 1.784 59.981 58.100 0.162 0.000 1.149 116 Y CB -0.082 38.437 38.460 0.098 0.000 0.976 116 Y HN 0.254 nan 8.280 nan 0.000 0.505 117 Q N -0.859 118.980 119.800 0.065 0.000 2.079 117 Q HA -0.227 4.112 4.340 -0.000 0.000 0.200 117 Q C 2.170 178.135 176.000 -0.059 0.000 0.974 117 Q CA 1.931 57.714 55.803 -0.033 0.000 0.840 117 Q CB -0.912 27.867 28.738 0.068 0.000 0.898 117 Q HN 0.695 nan 8.270 nan 0.000 0.430 118 H N 0.221 119.204 119.070 -0.145 0.000 2.251 118 H HA -0.167 4.389 4.556 0.000 0.000 0.294 118 H C 1.621 176.818 175.328 -0.219 0.000 1.078 118 H CA 2.153 58.053 56.048 -0.247 0.000 1.246 118 H CB -0.314 29.178 29.762 -0.448 0.000 1.358 118 H HN 0.131 nan 8.280 nan 0.000 0.488 119 F N 0.690 120.610 119.950 -0.049 0.000 2.234 119 F HA -0.013 4.514 4.527 0.000 0.000 0.299 119 F C 2.667 178.362 175.800 -0.175 0.000 1.087 119 F CA 1.341 59.275 58.000 -0.110 0.000 1.340 119 F CB -0.412 38.597 39.000 0.015 0.000 1.031 119 F HN 0.196 nan 8.300 nan 0.000 0.500 120 K N 0.475 120.809 120.400 -0.111 0.000 2.057 120 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 120 K C 2.281 178.803 176.600 -0.129 0.000 1.050 120 K CA 1.129 57.290 56.287 -0.209 0.000 0.935 120 K CB -0.247 31.962 32.500 -0.486 0.000 0.715 120 K HN 0.180 nan 8.250 nan 0.000 0.439 121 A N 1.298 124.056 122.820 -0.103 0.000 1.902 121 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 121 A C 2.059 179.672 177.584 0.048 0.000 1.181 121 A CA 1.349 53.380 52.037 -0.010 0.000 0.623 121 A CB -0.528 18.471 19.000 -0.002 0.000 0.818 121 A HN 0.324 nan 8.150 nan 0.000 0.443 122 I N -0.175 120.368 120.570 -0.045 0.000 2.179 122 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 122 I C 2.945 179.069 176.117 0.012 0.000 1.088 122 I CA 1.206 62.498 61.300 -0.014 0.000 1.357 122 I CB -0.297 37.660 38.000 -0.072 0.000 1.051 122 I HN 0.347 nan 8.210 nan 0.000 0.409 123 A N 0.132 122.944 122.820 -0.013 0.000 1.969 123 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 123 A C 2.309 179.843 177.584 -0.083 0.000 1.169 123 A CA 1.845 53.866 52.037 -0.027 0.000 0.635 123 A CB -0.724 18.261 19.000 -0.024 0.000 0.810 123 A HN 0.380 nan 8.150 nan 0.000 0.445 124 E N -0.175 119.925 120.200 -0.167 0.000 2.118 124 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 124 E C 1.102 177.416 176.600 -0.477 0.000 0.992 124 E CA 1.812 57.999 56.400 -0.354 0.000 0.804 124 E CB -0.626 28.763 29.700 -0.518 0.000 0.741 124 E HN 0.891 nan 8.360 nan 0.000 0.458 125 H N -0.946 118.112 119.070 -0.020 0.000 2.524 125 H HA 0.436 4.992 4.556 -0.000 0.000 0.299 125 H C 0.150 175.473 175.328 -0.008 0.000 1.074 125 H CA 0.602 56.640 56.048 -0.016 0.000 1.115 125 H CB 0.716 30.463 29.762 -0.025 0.000 1.522 125 H HN 0.136 nan 8.280 nan 0.000 0.543 126 T N -1.313 113.261 114.554 0.033 0.000 2.840 126 T HA 0.073 4.423 4.350 -0.000 0.000 0.317 126 T C -0.279 174.428 174.700 0.011 0.000 1.401 126 T CA -0.736 61.386 62.100 0.036 0.000 1.028 126 T CB 1.419 70.316 68.868 0.050 0.000 1.317 126 T HN 0.065 nan 8.240 nan 0.000 0.495 127 D N 1.442 121.854 120.400 0.020 0.000 2.350 127 D HA 0.148 4.788 4.640 -0.000 0.000 0.213 127 D C 0.560 176.872 176.300 0.020 0.000 1.031 127 D CA 0.054 54.063 54.000 0.015 0.000 0.861 127 D CB 0.241 41.053 40.800 0.019 0.000 0.926 127 D HN 0.192 nan 8.370 nan 0.000 0.520 128 L N 2.062 123.303 121.223 0.030 0.000 2.456 128 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 128 L C -2.013 174.858 176.870 0.001 0.000 1.189 128 L CA -1.864 52.996 54.840 0.033 0.000 0.846 128 L CB -0.127 41.962 42.059 0.051 0.000 1.111 128 L HN -0.232 nan 8.230 nan 0.000 0.475 129 P HA 0.054 nan 4.420 nan 0.000 0.265 129 P C -0.907 176.301 177.300 -0.153 0.000 1.193 129 P CA -0.086 62.948 63.100 -0.110 0.000 0.765 129 P CB 0.433 32.029 31.700 -0.173 0.000 0.823 130 Q N 2.604 122.302 119.800 -0.171 0.000 2.331 130 Q HA 0.478 4.818 4.340 -0.000 0.000 0.267 130 Q C -0.343 175.513 176.000 -0.240 0.000 1.006 130 Q CA -0.435 55.281 55.803 -0.145 0.000 0.818 130 Q CB 1.895 30.597 28.738 -0.060 0.000 1.276 130 Q HN 0.452 nan 8.270 nan 0.000 0.450 131 I N 3.396 123.825 120.570 -0.235 0.000 2.330 131 I HA 0.273 4.442 4.170 -0.000 0.000 0.289 131 I C 0.132 176.153 176.117 -0.160 0.000 1.001 131 I CA -0.546 60.598 61.300 -0.260 0.000 1.193 131 I CB 0.988 38.818 38.000 -0.284 0.000 1.345 131 I HN 0.310 nan 8.210 nan 0.000 0.461 132 L N 5.900 127.003 121.223 -0.201 0.000 2.464 132 L HA 0.196 4.536 4.340 -0.000 0.000 0.264 132 L C -0.726 176.144 176.870 0.001 0.000 1.199 132 L CA -0.123 54.556 54.840 -0.268 0.000 0.818 132 L CB 0.252 42.093 42.059 -0.363 0.000 1.102 132 L HN 0.475 nan 8.230 nan 0.000 0.473 133 Y N 2.441 122.701 120.300 -0.066 0.000 2.332 133 Y HA 0.369 4.919 4.550 0.000 0.000 0.325 133 Y C -1.055 174.906 175.900 0.103 0.000 1.054 133 Y CA -1.878 56.245 58.100 0.039 0.000 1.119 133 Y CB 1.363 39.870 38.460 0.077 0.000 1.168 133 Y HN 0.543 nan 8.280 nan 0.000 0.439 134 N N 4.221 123.127 118.700 0.344 0.000 2.446 134 N HA 0.526 5.266 4.740 -0.000 0.000 0.265 134 N C -1.820 173.772 175.510 0.136 0.000 0.975 134 N CA -0.194 52.959 53.050 0.171 0.000 0.928 134 N CB 1.563 40.143 38.487 0.155 0.000 1.160 134 N HN 0.413 nan 8.380 nan 0.000 0.495 135 V N 6.995 126.910 119.914 0.001 0.000 2.811 135 V HA 0.369 4.489 4.120 -0.000 0.000 0.266 135 V C -2.073 174.013 176.094 -0.012 0.000 0.872 135 V CA -1.364 60.933 62.300 -0.005 0.000 0.992 135 V CB 1.505 33.296 31.823 -0.053 0.000 1.016 135 V HN 0.594 nan 8.190 nan 0.000 0.496 136 P HA -0.134 nan 4.420 nan 0.000 0.219 136 P C 1.819 179.126 177.300 0.011 0.000 1.146 136 P CA 2.068 65.178 63.100 0.016 0.000 0.808 136 P CB 0.184 31.897 31.700 0.023 0.000 0.779 137 S N -0.829 114.875 115.700 0.007 0.000 2.423 137 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 137 S C 1.908 176.516 174.600 0.012 0.000 1.014 137 S CA 0.783 58.987 58.200 0.007 0.000 0.965 137 S CB -0.721 62.478 63.200 -0.001 0.000 0.785 137 S HN 0.159 nan 8.310 nan 0.000 0.495 138 R N 0.688 121.192 120.500 0.006 0.000 2.189 138 R HA 0.089 4.429 4.340 -0.000 0.000 0.203 138 R C 2.328 178.647 176.300 0.031 0.000 1.012 138 R CA 1.432 57.535 56.100 0.006 0.000 1.015 138 R CB -0.224 30.061 30.300 -0.024 0.000 0.938 138 R HN 0.743 nan 8.270 nan 0.000 0.472 139 T N -4.412 110.166 114.554 0.041 0.000 3.000 139 T HA 0.204 4.554 4.350 -0.000 0.000 0.248 139 T C 1.443 176.187 174.700 0.073 0.000 1.034 139 T CA 0.566 62.725 62.100 0.098 0.000 1.060 139 T CB 0.939 69.855 68.868 0.079 0.000 0.983 139 T HN 0.289 nan 8.240 nan 0.000 0.482 140 G N 1.156 109.976 108.800 0.032 0.000 2.143 140 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.249 140 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.249 140 G C 0.334 175.231 174.900 -0.005 0.000 0.981 140 G CA 0.340 45.441 45.100 0.002 0.000 0.665 140 G HN 1.535 nan 8.290 nan 0.000 0.528 141 C N -1.150 118.156 119.300 0.010 0.000 3.171 141 C HA 0.849 5.309 4.460 -0.000 0.000 0.308 141 C C -1.150 173.859 174.990 0.031 0.000 1.334 141 C CA -0.607 58.417 59.018 0.010 0.000 1.473 141 C CB 2.330 30.068 27.740 -0.002 0.000 1.866 141 C HN 0.421 nan 8.230 nan 0.000 0.465 142 D N 2.120 122.542 120.400 0.038 0.000 2.473 142 D HA 0.373 5.013 4.640 -0.000 0.000 0.253 142 D C -0.923 175.420 176.300 0.072 0.000 1.233 142 D CA -0.161 53.871 54.000 0.053 0.000 0.908 142 D CB 1.421 42.244 40.800 0.038 0.000 1.170 142 D HN 0.747 nan 8.370 nan 0.000 0.558 143 L N 5.128 126.414 121.223 0.104 0.000 2.485 143 L HA 0.293 4.633 4.340 -0.000 0.000 0.279 143 L C -0.886 176.043 176.870 0.098 0.000 1.124 143 L CA 0.193 55.111 54.840 0.130 0.000 0.888 143 L CB -0.181 41.986 42.059 0.180 0.000 1.217 143 L HN 0.374 nan 8.230 nan 0.000 0.464 144 L N 7.472 128.743 121.223 0.079 0.000 2.399 144 L HA 0.341 4.681 4.340 -0.000 0.000 0.266 144 L C -1.147 175.750 176.870 0.046 0.000 1.114 144 L CA -1.682 53.190 54.840 0.054 0.000 0.804 144 L CB 0.368 42.449 42.059 0.037 0.000 1.146 144 L HN 0.427 nan 8.230 nan 0.000 0.451 145 P HA -0.233 nan 4.420 nan 0.000 0.216 145 P C 1.549 178.844 177.300 -0.009 0.000 1.154 145 P CA 1.074 64.181 63.100 0.011 0.000 0.865 145 P CB 0.217 31.917 31.700 0.001 0.000 0.789 146 E N -0.911 119.284 120.200 -0.007 0.000 2.086 146 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 146 E C 1.884 178.476 176.600 -0.014 0.000 1.012 146 E CA 2.277 58.666 56.400 -0.020 0.000 0.812 146 E CB -1.677 28.013 29.700 -0.018 0.000 0.743 146 E HN 0.372 nan 8.360 nan 0.000 0.453 147 T N -0.068 114.499 114.554 0.021 0.000 2.857 147 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 147 T C 2.016 176.763 174.700 0.079 0.000 1.048 147 T CA 1.143 63.283 62.100 0.066 0.000 1.139 147 T CB -0.273 68.666 68.868 0.118 0.000 0.874 147 T HN 0.254 nan 8.240 nan 0.000 0.455 148 V N 1.813 121.751 119.914 0.039 0.000 2.332 148 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 148 V C 2.893 178.914 176.094 -0.121 0.000 1.055 148 V CA 2.019 64.313 62.300 -0.010 0.000 1.038 148 V CB -1.467 30.354 31.823 -0.003 0.000 0.651 148 V HN 0.586 nan 8.190 nan 0.000 0.450 149 G N -0.396 108.332 108.800 -0.120 0.000 2.446 149 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 149 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 149 G C 1.748 176.593 174.900 -0.092 0.000 1.168 149 G CA 0.720 45.729 45.100 -0.152 0.000 0.771 149 G HN 0.359 nan 8.290 nan 0.000 0.551 150 R N -0.256 120.228 120.500 -0.027 0.000 2.083 150 R HA 0.013 4.353 4.340 -0.000 0.000 0.237 150 R C 2.688 179.087 176.300 0.165 0.000 1.137 150 R CA 1.117 57.237 56.100 0.033 0.000 0.951 150 R CB -0.609 29.675 30.300 -0.028 0.000 0.851 150 R HN 0.380 nan 8.270 nan 0.000 0.434 151 L N -0.083 121.247 121.223 0.178 0.000 2.217 151 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 151 L C 2.513 179.420 176.870 0.063 0.000 1.107 151 L CA 0.805 55.744 54.840 0.164 0.000 0.783 151 L CB -0.419 41.723 42.059 0.138 0.000 0.919 151 L HN 0.185 nan 8.230 nan 0.000 0.442 152 A N 0.062 122.841 122.820 -0.068 0.000 2.125 152 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 152 A C 2.163 179.733 177.584 -0.023 0.000 1.156 152 A CA 1.226 53.175 52.037 -0.147 0.000 0.671 152 A CB -0.297 18.305 19.000 -0.662 0.000 0.794 152 A HN 0.348 nan 8.150 nan 0.000 0.459 153 K N -0.302 120.097 120.400 -0.003 0.000 2.439 153 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 153 K C -0.111 176.515 176.600 0.042 0.000 1.041 153 K CA 0.098 56.398 56.287 0.022 0.000 0.970 153 K CB -0.017 32.500 32.500 0.027 0.000 0.773 153 K HN 0.294 nan 8.250 nan 0.000 0.479 154 V N 1.991 121.937 119.914 0.053 0.000 2.508 154 V HA -0.083 4.037 4.120 -0.000 0.000 0.281 154 V C 1.505 177.619 176.094 0.034 0.000 1.041 154 V CA 0.114 62.435 62.300 0.035 0.000 1.016 154 V CB 1.262 33.096 31.823 0.019 0.000 0.984 154 V HN 0.101 nan 8.190 nan 0.000 0.478 155 K N 4.401 124.813 120.400 0.019 0.000 2.089 155 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 155 K C 1.708 178.318 176.600 0.017 0.000 1.048 155 K CA 2.338 58.637 56.287 0.019 0.000 0.926 155 K CB -0.521 31.983 32.500 0.007 0.000 0.714 155 K HN 0.839 nan 8.250 nan 0.000 0.448 156 N N -0.135 118.568 118.700 0.004 0.000 2.446 156 N HA 0.148 4.888 4.740 -0.000 0.000 0.179 156 N C 0.006 175.499 175.510 -0.028 0.000 1.054 156 N CA 0.454 53.495 53.050 -0.014 0.000 0.905 156 N CB -0.038 38.437 38.487 -0.020 0.000 0.973 156 N HN 0.408 nan 8.380 nan 0.000 0.448 157 I N 1.810 122.386 120.570 0.010 0.000 2.307 157 I HA 0.161 4.331 4.170 -0.000 0.000 0.289 157 I C 0.798 176.964 176.117 0.082 0.000 1.021 157 I CA -0.311 61.003 61.300 0.025 0.000 1.224 157 I CB 1.013 39.057 38.000 0.073 0.000 1.376 157 I HN 0.044 nan 8.210 nan 0.000 0.470 158 I N 2.338 122.818 120.570 -0.149 0.000 4.227 158 I HA 0.654 4.824 4.170 -0.000 0.000 0.334 158 I C 0.628 176.205 176.117 -0.899 0.000 1.341 158 I CA -0.173 60.939 61.300 -0.313 0.000 1.123 158 I CB 0.689 38.487 38.000 -0.338 0.000 1.097 158 I HN 0.522 nan 8.210 nan 0.000 0.399 159 G N 1.082 109.184 108.800 -1.164 0.000 2.342 159 G HA2 0.547 4.507 3.960 -0.000 0.000 0.297 159 G HA3 0.547 4.507 3.960 -0.000 0.000 0.297 159 G C -2.216 172.287 174.900 -0.661 0.000 1.313 159 G CA -0.527 43.700 45.100 -1.455 0.000 0.830 159 G HN 0.147 nan 8.290 nan 0.000 0.506 160 I N -0.176 120.190 120.570 -0.340 0.000 2.656 160 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 160 I C -0.699 175.404 176.117 -0.025 0.000 1.144 160 I CA -0.975 60.295 61.300 -0.051 0.000 1.038 160 I CB 2.097 40.202 38.000 0.175 0.000 1.244 160 I HN 0.481 nan 8.210 nan 0.000 0.420 161 K N 6.450 126.820 120.400 -0.050 0.000 2.263 161 K HA 0.219 4.539 4.320 -0.000 0.000 0.282 161 K C -0.626 175.999 176.600 0.041 0.000 1.089 161 K CA -0.347 55.879 56.287 -0.103 0.000 0.907 161 K CB 0.622 32.917 32.500 -0.341 0.000 1.148 161 K HN 0.414 nan 8.250 nan 0.000 0.470 162 E N 3.558 123.776 120.200 0.030 0.000 2.014 162 E HA 0.199 4.548 4.350 -0.000 0.000 0.275 162 E C -0.553 176.061 176.600 0.023 0.000 0.997 162 E CA -0.125 56.349 56.400 0.123 0.000 0.804 162 E CB 1.490 31.380 29.700 0.318 0.000 1.090 162 E HN 0.719 nan 8.360 nan 0.000 0.401 163 A N 2.986 125.862 122.820 0.095 0.000 2.465 163 A HA 0.027 4.347 4.320 -0.000 0.000 0.255 163 A C 1.636 179.245 177.584 0.042 0.000 1.274 163 A CA 0.410 52.482 52.037 0.059 0.000 0.920 163 A CB -0.181 18.931 19.000 0.186 0.000 1.033 163 A HN 0.546 nan 8.150 nan 0.000 0.516 164 T N -3.548 111.043 114.554 0.062 0.000 2.833 164 T HA 0.166 4.516 4.350 -0.000 0.000 0.269 164 T C 1.771 176.483 174.700 0.020 0.000 1.054 164 T CA 1.489 63.615 62.100 0.044 0.000 1.135 164 T CB -0.504 68.400 68.868 0.061 0.000 0.869 164 T HN 1.633 nan 8.240 nan 0.000 0.466 165 G N 1.560 110.376 108.800 0.027 0.000 2.184 165 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 165 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 165 G C 0.057 174.985 174.900 0.046 0.000 0.975 165 G CA 0.155 45.266 45.100 0.018 0.000 0.642 165 G HN 0.835 nan 8.290 nan 0.000 0.536 166 N N 0.723 119.460 118.700 0.062 0.000 2.469 166 N HA 0.445 5.185 4.740 -0.000 0.000 0.239 166 N C 1.572 177.123 175.510 0.068 0.000 1.053 166 N CA -0.437 52.644 53.050 0.052 0.000 0.937 166 N CB 0.443 38.954 38.487 0.040 0.000 1.163 166 N HN 0.223 nan 8.380 nan 0.000 0.509 167 L N 1.870 123.122 121.223 0.048 0.000 2.376 167 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 167 L C 2.105 178.951 176.870 -0.040 0.000 1.133 167 L CA 1.070 55.924 54.840 0.023 0.000 0.816 167 L CB -0.524 41.539 42.059 0.007 0.000 0.933 167 L HN 0.591 nan 8.230 nan 0.000 0.449 168 T N -3.231 111.309 114.554 -0.023 0.000 2.897 168 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 168 T C 1.985 176.661 174.700 -0.041 0.000 1.084 168 T CA 0.555 62.633 62.100 -0.036 0.000 1.123 168 T CB -0.249 68.607 68.868 -0.020 0.000 0.865 168 T HN 0.194 nan 8.240 nan 0.000 0.496 169 R N 0.904 121.394 120.500 -0.016 0.000 2.152 169 R HA 0.058 4.398 4.340 -0.000 0.000 0.232 169 R C 2.484 178.753 176.300 -0.052 0.000 1.117 169 R CA 0.695 56.795 56.100 0.001 0.000 0.981 169 R CB -1.319 29.023 30.300 0.069 0.000 0.870 169 R HN 0.433 nan 8.270 nan 0.000 0.451 170 V N 2.081 121.896 119.914 -0.166 0.000 2.233 170 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 170 V C 1.932 177.922 176.094 -0.174 0.000 1.050 170 V CA 1.935 64.048 62.300 -0.312 0.000 1.010 170 V CB -0.433 31.044 31.823 -0.576 0.000 0.637 170 V HN 0.347 nan 8.190 nan 0.000 0.444 171 N N -0.644 117.972 118.700 -0.140 0.000 2.446 171 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 171 N C 1.906 177.381 175.510 -0.058 0.000 1.054 171 N CA 0.607 53.602 53.050 -0.092 0.000 0.905 171 N CB 0.007 38.441 38.487 -0.089 0.000 0.973 171 N HN 0.611 nan 8.380 nan 0.000 0.448 172 Q N 0.635 120.405 119.800 -0.050 0.000 2.084 172 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 172 Q C 1.975 177.956 176.000 -0.031 0.000 0.978 172 Q CA 1.023 56.806 55.803 -0.033 0.000 0.844 172 Q CB 0.063 28.788 28.738 -0.022 0.000 0.898 172 Q HN 0.379 nan 8.270 nan 0.000 0.426 173 I N 0.539 121.096 120.570 -0.023 0.000 2.233 173 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 173 I C 2.489 178.590 176.117 -0.027 0.000 1.093 173 I CA 0.945 62.236 61.300 -0.016 0.000 1.380 173 I CB -0.231 37.797 38.000 0.047 0.000 1.067 173 I HN 0.122 nan 8.210 nan 0.000 0.413 174 K N 1.626 122.020 120.400 -0.009 0.000 2.103 174 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 174 K C 1.950 178.543 176.600 -0.012 0.000 1.048 174 K CA 1.986 58.280 56.287 0.012 0.000 0.930 174 K CB -0.109 32.391 32.500 -0.001 0.000 0.716 174 K HN 0.501 nan 8.250 nan 0.000 0.444 175 E N -0.060 120.123 120.200 -0.028 0.000 2.418 175 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 175 E C 1.216 177.790 176.600 -0.043 0.000 1.026 175 E CA 0.511 56.894 56.400 -0.030 0.000 0.862 175 E CB 0.127 29.809 29.700 -0.030 0.000 0.799 175 E HN 0.184 nan 8.360 nan 0.000 0.518 176 L N 1.134 122.319 121.223 -0.065 0.000 2.640 176 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 176 L C 0.514 177.306 176.870 -0.131 0.000 1.123 176 L CA 0.022 54.810 54.840 -0.087 0.000 0.900 176 L CB 0.896 42.900 42.059 -0.093 0.000 1.146 176 L HN 0.217 nan 8.230 nan 0.000 0.484 177 V N -4.368 115.464 119.914 -0.138 0.000 3.141 177 V HA 0.797 4.916 4.120 -0.000 0.000 0.312 177 V C 0.254 176.308 176.094 -0.067 0.000 1.157 177 V CA -0.775 61.404 62.300 -0.202 0.000 1.041 177 V CB 1.475 33.009 31.823 -0.482 0.000 1.071 177 V HN 0.145 nan 8.190 nan 0.000 0.441 178 S N -0.150 115.534 115.700 -0.027 0.000 2.600 178 S HA 0.396 4.866 4.470 -0.000 0.000 0.265 178 S C 1.043 175.697 174.600 0.090 0.000 1.325 178 S CA 0.520 58.742 58.200 0.036 0.000 1.002 178 S CB 0.625 63.851 63.200 0.045 0.000 0.921 178 S HN 1.627 nan 8.310 nan 0.000 0.554 179 D N 0.179 120.622 120.400 0.073 0.000 2.310 179 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 179 D C 1.121 177.465 176.300 0.074 0.000 0.965 179 D CA 1.222 55.274 54.000 0.086 0.000 0.879 179 D CB -1.007 39.831 40.800 0.063 0.000 0.921 179 D HN 0.875 nan 8.370 nan 0.000 0.510 180 D N -1.979 118.459 120.400 0.063 0.000 2.349 180 D HA 0.118 4.758 4.640 -0.000 0.000 0.215 180 D C 0.420 176.731 176.300 0.017 0.000 1.016 180 D CA -0.606 53.404 54.000 0.018 0.000 0.870 180 D CB -0.557 40.256 40.800 0.021 0.000 0.917 180 D HN 0.457 nan 8.370 nan 0.000 0.524 181 F N 1.613 121.525 119.950 -0.062 0.000 2.543 181 F HA 0.215 4.742 4.527 -0.000 0.000 0.375 181 F C -0.022 175.724 175.800 -0.090 0.000 1.075 181 F CA -0.635 57.330 58.000 -0.058 0.000 1.225 181 F CB 0.717 39.708 39.000 -0.016 0.000 1.099 181 F HN -0.276 nan 8.300 nan 0.000 0.561 182 V N 7.441 127.057 119.914 -0.497 0.000 2.465 182 V HA 0.205 4.325 4.120 -0.000 0.000 0.279 182 V C -0.369 175.680 176.094 -0.075 0.000 1.045 182 V CA -0.689 61.420 62.300 -0.317 0.000 0.938 182 V CB 1.111 32.768 31.823 -0.277 0.000 0.986 182 V HN 0.397 nan 8.190 nan 0.000 0.467 183 L N 6.705 128.177 121.223 0.416 0.000 2.298 183 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 183 L C -0.486 176.673 176.870 0.482 0.000 1.013 183 L CA -0.393 54.705 54.840 0.429 0.000 0.824 183 L CB 1.239 43.525 42.059 0.378 0.000 1.221 183 L HN 0.355 nan 8.230 nan 0.000 0.418 184 L N 2.017 123.408 121.223 0.280 0.000 2.356 184 L HA 0.459 4.799 4.340 -0.000 0.000 0.277 184 L C 0.407 176.986 176.870 -0.485 0.000 0.996 184 L CA -0.261 54.578 54.840 -0.002 0.000 0.822 184 L CB 1.866 43.888 42.059 -0.061 0.000 1.256 184 L HN 0.584 nan 8.230 nan 0.000 0.413 185 S N 1.516 116.610 115.700 -1.010 0.000 2.549 185 S HA 0.394 4.864 4.470 -0.000 0.000 0.283 185 S C 0.939 175.212 174.600 -0.546 0.000 1.320 185 S CA 0.197 57.633 58.200 -1.273 0.000 1.058 185 S CB 0.642 63.236 63.200 -1.009 0.000 0.882 185 S HN 0.837 nan 8.310 nan 0.000 0.498 186 G N 2.631 111.191 108.800 -0.401 0.000 3.805 186 G HA2 0.265 4.225 3.960 -0.000 0.000 0.290 186 G HA3 0.265 4.225 3.960 -0.000 0.000 0.290 186 G C -0.550 174.257 174.900 -0.155 0.000 1.077 186 G CA -0.347 44.625 45.100 -0.212 0.000 0.852 186 G HN 0.704 nan 8.290 nan 0.000 0.531 187 D N -0.469 119.802 120.400 -0.215 0.000 2.358 187 D HA 0.201 4.841 4.640 -0.000 0.000 0.253 187 D C 0.611 176.784 176.300 -0.212 0.000 1.288 187 D CA -0.530 53.353 54.000 -0.195 0.000 0.950 187 D CB 1.087 41.791 40.800 -0.160 0.000 1.197 187 D HN -0.129 nan 8.370 nan 0.000 0.550 188 D N 2.383 122.668 120.400 -0.192 0.000 2.123 188 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 188 D C 1.772 177.758 176.300 -0.522 0.000 0.992 188 D CA 1.212 55.010 54.000 -0.337 0.000 0.833 188 D CB 0.252 40.943 40.800 -0.182 0.000 0.954 188 D HN 0.555 nan 8.370 nan 0.000 0.455 189 A N 0.734 123.409 122.820 -0.242 0.000 2.019 189 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 189 A C 2.108 179.651 177.584 -0.068 0.000 1.164 189 A CA 1.905 53.890 52.037 -0.086 0.000 0.644 189 A CB -0.146 18.860 19.000 0.011 0.000 0.805 189 A HN 0.298 nan 8.150 nan 0.000 0.449 190 S N -1.827 113.819 115.700 -0.089 0.000 2.593 190 S HA 0.557 5.027 4.470 -0.000 0.000 0.236 190 S C 1.480 176.078 174.600 -0.004 0.000 0.991 190 S CA 0.556 58.742 58.200 -0.023 0.000 0.963 190 S CB 0.237 63.441 63.200 0.006 0.000 0.865 190 S HN 0.674 nan 8.310 nan 0.000 0.488 191 A N 1.906 124.674 122.820 -0.088 0.000 1.930 191 A HA 0.116 4.435 4.320 -0.000 0.000 0.217 191 A C 2.039 179.657 177.584 0.057 0.000 1.175 191 A CA 1.325 53.318 52.037 -0.072 0.000 0.627 191 A CB -0.664 18.231 19.000 -0.174 0.000 0.815 191 A HN 0.534 nan 8.150 nan 0.000 0.443 192 L N 0.134 121.388 121.223 0.052 0.000 2.056 192 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 192 L C 1.581 178.494 176.870 0.072 0.000 1.078 192 L CA 2.385 57.285 54.840 0.100 0.000 0.749 192 L CB -0.769 41.361 42.059 0.119 0.000 0.901 192 L HN 0.309 nan 8.230 nan 0.000 0.433 193 D N -0.743 119.685 120.400 0.046 0.000 2.116 193 D HA -0.272 4.368 4.640 -0.000 0.000 0.193 193 D C 2.033 178.341 176.300 0.014 0.000 0.998 193 D CA 1.687 55.685 54.000 -0.004 0.000 0.836 193 D CB -0.431 40.376 40.800 0.012 0.000 0.951 193 D HN 0.394 nan 8.370 nan 0.000 0.449 194 F N 0.966 120.874 119.950 -0.070 0.000 2.069 194 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 194 F C 2.437 178.193 175.800 -0.072 0.000 1.113 194 F CA 1.460 59.421 58.000 -0.064 0.000 1.214 194 F CB -0.294 38.678 39.000 -0.046 0.000 0.978 194 F HN -0.131 nan 8.300 nan 0.000 0.474 195 M N -0.308 119.454 119.600 0.270 0.000 2.108 195 M HA -0.291 4.189 4.480 -0.000 0.000 0.261 195 M C 2.344 178.654 176.300 0.017 0.000 1.066 195 M CA 2.093 57.485 55.300 0.153 0.000 1.107 195 M CB -0.693 32.031 32.600 0.206 0.000 1.356 195 M HN 0.304 nan 8.290 nan 0.000 0.406 196 Q N 0.754 120.466 119.800 -0.147 0.000 2.226 196 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 196 Q C 1.654 177.415 176.000 -0.399 0.000 0.975 196 Q CA 1.105 56.538 55.803 -0.615 0.000 0.866 196 Q CB -0.026 28.196 28.738 -0.861 0.000 0.915 196 Q HN 0.535 nan 8.270 nan 0.000 0.440 197 L N -1.525 119.536 121.223 -0.270 0.000 2.554 197 L HA 0.169 4.509 4.340 -0.000 0.000 0.226 197 L C 1.187 177.919 176.870 -0.230 0.000 1.137 197 L CA 0.626 55.320 54.840 -0.243 0.000 0.863 197 L CB 0.374 42.280 42.059 -0.256 0.000 0.985 197 L HN 0.520 nan 8.230 nan 0.000 0.451 198 G N -1.213 107.452 108.800 -0.225 0.000 2.425 198 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.177 198 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.177 198 G C 0.578 175.240 174.900 -0.397 0.000 0.999 198 G CA -0.429 44.530 45.100 -0.236 0.000 0.723 198 G HN 0.397 nan 8.290 nan 0.000 0.491 199 G N -0.696 107.889 108.800 -0.358 0.000 2.614 199 G HA2 0.437 4.397 3.960 -0.000 0.000 0.239 199 G HA3 0.437 4.397 3.960 -0.000 0.000 0.239 199 G C 0.322 175.101 174.900 -0.202 0.000 1.240 199 G CA 0.277 45.266 45.100 -0.185 0.000 0.842 199 G HN 0.434 nan 8.290 nan 0.000 0.584 200 H N -0.454 118.741 119.070 0.208 0.000 2.705 200 H HA 0.411 4.967 4.556 -0.000 0.000 0.269 200 H C 1.262 176.655 175.328 0.109 0.000 0.998 200 H CA 0.674 56.799 56.048 0.128 0.000 1.193 200 H CB 0.999 30.817 29.762 0.094 0.000 1.485 200 H HN 0.877 nan 8.280 nan 0.000 0.521 201 G N -0.539 108.381 108.800 0.199 0.000 2.336 201 G HA2 0.307 4.267 3.960 -0.000 0.000 0.286 201 G HA3 0.307 4.267 3.960 -0.000 0.000 0.286 201 G C -1.949 172.963 174.900 0.021 0.000 1.269 201 G CA -0.072 45.092 45.100 0.106 0.000 0.873 201 G HN 0.136 nan 8.290 nan 0.000 0.494 202 V N -0.074 119.821 119.914 -0.032 0.000 2.851 202 V HA 0.686 4.806 4.120 -0.000 0.000 0.307 202 V C -1.078 174.956 176.094 -0.099 0.000 1.129 202 V CA -0.862 61.367 62.300 -0.117 0.000 0.932 202 V CB 1.705 33.462 31.823 -0.110 0.000 1.024 202 V HN 0.764 nan 8.190 nan 0.000 0.426 203 I N 5.591 126.074 120.570 -0.145 0.000 2.291 203 I HA 0.406 4.575 4.170 -0.000 0.000 0.290 203 I C 0.283 176.342 176.117 -0.097 0.000 1.050 203 I CA 0.289 61.512 61.300 -0.128 0.000 1.245 203 I CB 1.410 39.299 38.000 -0.185 0.000 1.405 203 I HN 0.623 nan 8.210 nan 0.000 0.478 204 S N 4.493 120.164 115.700 -0.049 0.000 2.472 204 S HA 0.429 4.899 4.470 -0.000 0.000 0.303 204 S C 0.787 175.416 174.600 0.048 0.000 1.099 204 S CA -0.702 57.500 58.200 0.004 0.000 1.077 204 S CB 1.800 65.014 63.200 0.024 0.000 1.031 204 S HN 0.356 nan 8.310 nan 0.000 0.487 205 V N 4.398 124.376 119.914 0.106 0.000 2.379 205 V HA -0.051 4.068 4.120 -0.000 0.000 0.243 205 V C 2.514 178.678 176.094 0.117 0.000 1.035 205 V CA 2.028 64.392 62.300 0.108 0.000 1.035 205 V CB -1.152 30.753 31.823 0.137 0.000 0.673 205 V HN 0.951 nan 8.190 nan 0.000 0.457 206 T N 1.136 115.797 114.554 0.179 0.000 2.721 206 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 206 T C 1.965 176.772 174.700 0.178 0.000 1.038 206 T CA 1.749 63.972 62.100 0.205 0.000 1.145 206 T CB -0.494 68.594 68.868 0.367 0.000 0.858 206 T HN 0.559 nan 8.240 nan 0.000 0.459 207 A N 1.912 124.833 122.820 0.170 0.000 2.131 207 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 207 A C 2.209 179.980 177.584 0.311 0.000 1.158 207 A CA 1.152 53.304 52.037 0.192 0.000 0.665 207 A CB -0.565 18.514 19.000 0.132 0.000 0.795 207 A HN 0.472 nan 8.150 nan 0.000 0.460 208 N N -0.136 118.717 118.700 0.255 0.000 2.223 208 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 208 N C 1.542 177.220 175.510 0.279 0.000 1.016 208 N CA 2.088 55.324 53.050 0.310 0.000 0.863 208 N CB 0.052 38.633 38.487 0.156 0.000 0.983 208 N HN 0.606 nan 8.380 nan 0.000 0.429 209 V N -4.061 115.968 119.914 0.192 0.000 3.604 209 V HA 0.561 4.680 4.120 -0.000 0.000 0.277 209 V C 0.734 176.930 176.094 0.171 0.000 1.399 209 V CA 0.201 62.564 62.300 0.105 0.000 1.034 209 V CB 0.532 32.366 31.823 0.018 0.000 0.824 209 V HN 0.065 nan 8.190 nan 0.000 0.439 210 A N 0.176 123.113 122.820 0.196 0.000 3.129 210 A HA 0.882 5.202 4.320 -0.000 0.000 0.282 210 A C 1.446 179.109 177.584 0.133 0.000 0.948 210 A CA 0.452 52.579 52.037 0.151 0.000 1.027 210 A CB 0.292 19.353 19.000 0.102 0.000 1.123 210 A HN 0.730 nan 8.150 nan 0.000 0.485 211 A N 0.734 123.629 122.820 0.125 0.000 1.877 211 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 211 A C 2.123 179.682 177.584 -0.042 0.000 1.186 211 A CA 1.785 53.810 52.037 -0.020 0.000 0.620 211 A CB -0.366 18.378 19.000 -0.426 0.000 0.822 211 A HN 0.642 nan 8.150 nan 0.000 0.443 212 R N -0.664 119.801 120.500 -0.058 0.000 2.073 212 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 212 R C 1.446 177.750 176.300 0.007 0.000 1.120 212 R CA 1.689 57.767 56.100 -0.037 0.000 0.967 212 R CB -0.346 29.933 30.300 -0.034 0.000 0.862 212 R HN 0.387 nan 8.270 nan 0.000 0.436 213 D N 0.206 120.624 120.400 0.031 0.000 2.117 213 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 213 D C 1.920 178.258 176.300 0.063 0.000 0.987 213 D CA 1.117 55.144 54.000 0.046 0.000 0.829 213 D CB -0.021 40.812 40.800 0.054 0.000 0.961 213 D HN 0.197 nan 8.370 nan 0.000 0.460 214 M N 0.509 120.153 119.600 0.075 0.000 2.086 214 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 214 M C 2.315 178.651 176.300 0.060 0.000 1.067 214 M CA 0.915 56.268 55.300 0.088 0.000 1.116 214 M CB -1.178 31.485 32.600 0.104 0.000 1.348 214 M HN -0.030 nan 8.290 nan 0.000 0.407 215 A N -0.356 122.485 122.820 0.035 0.000 1.883 215 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 215 A C 2.120 179.719 177.584 0.025 0.000 1.186 215 A CA 2.232 54.280 52.037 0.019 0.000 0.624 215 A CB -0.842 18.155 19.000 -0.005 0.000 0.822 215 A HN 0.519 nan 8.150 nan 0.000 0.444 216 Q N -0.664 119.151 119.800 0.027 0.000 2.084 216 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 216 Q C 2.066 178.094 176.000 0.046 0.000 0.978 216 Q CA 2.153 57.974 55.803 0.030 0.000 0.844 216 Q CB -0.401 28.352 28.738 0.026 0.000 0.898 216 Q HN 0.665 nan 8.270 nan 0.000 0.426 217 M N -0.922 118.715 119.600 0.062 0.000 2.080 217 M HA -0.233 4.247 4.480 -0.000 0.000 0.260 217 M C 1.885 178.234 176.300 0.082 0.000 1.068 217 M CA 1.923 57.273 55.300 0.083 0.000 1.109 217 M CB -0.257 32.407 32.600 0.107 0.000 1.342 217 M HN 0.437 nan 8.290 nan 0.000 0.405 218 C N 0.142 119.485 119.300 0.071 0.000 2.440 218 C HA -0.110 4.350 4.460 -0.000 0.000 0.278 218 C C 2.671 177.691 174.990 0.050 0.000 1.295 218 C CA 1.156 60.215 59.018 0.068 0.000 1.738 218 C CB -1.010 26.764 27.740 0.056 0.000 1.987 218 C HN 0.603 nan 8.230 nan 0.000 0.492 219 K N 0.739 121.161 120.400 0.036 0.000 2.057 219 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 219 K C 1.905 178.510 176.600 0.009 0.000 1.050 219 K CA 1.212 57.511 56.287 0.020 0.000 0.935 219 K CB -0.224 32.288 32.500 0.019 0.000 0.715 219 K HN 0.419 nan 8.250 nan 0.000 0.439 220 L N 0.646 121.887 121.223 0.030 0.000 2.042 220 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 220 L C 2.652 179.458 176.870 -0.107 0.000 1.076 220 L CA 1.369 56.228 54.840 0.033 0.000 0.749 220 L CB -0.593 41.509 42.059 0.072 0.000 0.893 220 L HN 0.306 nan 8.230 nan 0.000 0.432 221 A N -0.008 122.791 122.820 -0.034 0.000 1.902 221 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 221 A C 2.519 180.044 177.584 -0.098 0.000 1.181 221 A CA 1.797 53.826 52.037 -0.013 0.000 0.623 221 A CB -0.766 18.361 19.000 0.211 0.000 0.818 221 A HN 0.410 nan 8.150 nan 0.000 0.443 222 A N -0.315 122.479 122.820 -0.043 0.000 1.972 222 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 222 A C 1.790 179.287 177.584 -0.145 0.000 1.169 222 A CA 1.584 53.599 52.037 -0.038 0.000 0.635 222 A CB -0.430 18.573 19.000 0.005 0.000 0.810 222 A HN 0.646 nan 8.150 nan 0.000 0.446 223 E N -1.633 118.412 120.200 -0.258 0.000 2.502 223 E HA 0.261 4.611 4.350 -0.000 0.000 0.194 223 E C 1.084 177.219 176.600 -0.774 0.000 1.062 223 E CA 0.291 56.431 56.400 -0.433 0.000 0.867 223 E CB -0.054 29.402 29.700 -0.406 0.000 0.888 223 E HN 0.730 nan 8.360 nan 0.000 0.510 224 G N 1.576 109.884 108.800 -0.821 0.000 2.141 224 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 224 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 224 G C -0.192 174.013 174.900 -1.159 0.000 0.982 224 G CA -0.037 44.407 45.100 -1.093 0.000 0.662 224 G HN 0.497 nan 8.290 nan 0.000 0.527 225 H N -0.099 118.561 119.070 -0.683 0.000 2.588 225 H HA 0.454 5.010 4.556 -0.000 0.000 0.223 225 H C 1.177 176.344 175.328 -0.269 0.000 1.804 225 H CA -0.860 54.971 56.048 -0.362 0.000 1.269 225 H CB -0.072 29.578 29.762 -0.187 0.000 1.670 225 H HN 0.248 nan 8.280 nan 0.000 0.539 226 F N 0.778 120.793 119.950 0.109 0.000 2.206 226 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 226 F C 2.460 178.302 175.800 0.071 0.000 1.090 226 F CA 0.825 58.868 58.000 0.070 0.000 1.323 226 F CB -0.431 38.594 39.000 0.042 0.000 1.028 226 F HN 0.525 nan 8.300 nan 0.000 0.492 227 A N 0.144 123.097 122.820 0.221 0.000 1.902 227 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 227 A C 2.063 179.710 177.584 0.105 0.000 1.181 227 A CA 1.844 53.966 52.037 0.141 0.000 0.623 227 A CB -0.721 18.341 19.000 0.103 0.000 0.818 227 A HN 0.308 nan 8.150 nan 0.000 0.443 228 E N 0.151 120.403 120.200 0.085 0.000 2.051 228 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 228 E C 2.238 178.885 176.600 0.078 0.000 0.991 228 E CA 1.413 57.847 56.400 0.056 0.000 0.799 228 E CB -0.514 29.199 29.700 0.021 0.000 0.748 228 E HN 0.573 nan 8.360 nan 0.000 0.449 229 A N 0.688 123.573 122.820 0.108 0.000 1.933 229 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 229 A C 2.148 179.811 177.584 0.131 0.000 1.175 229 A CA 1.766 53.878 52.037 0.124 0.000 0.628 229 A CB -0.440 18.659 19.000 0.164 0.000 0.814 229 A HN 0.104 nan 8.150 nan 0.000 0.444 230 R N -0.605 119.979 120.500 0.140 0.000 2.115 230 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 230 R C 1.865 178.226 176.300 0.102 0.000 1.111 230 R CA 1.275 57.452 56.100 0.127 0.000 0.976 230 R CB -0.310 30.065 30.300 0.124 0.000 0.870 230 R HN 0.322 nan 8.270 nan 0.000 0.445 231 V N 1.001 120.966 119.914 0.085 0.000 2.343 231 V HA -0.278 3.841 4.120 -0.000 0.000 0.247 231 V C 2.185 178.320 176.094 0.068 0.000 1.051 231 V CA 1.899 64.239 62.300 0.067 0.000 1.036 231 V CB -0.333 31.519 31.823 0.048 0.000 0.654 231 V HN 0.329 nan 8.190 nan 0.000 0.451 232 I N 0.153 120.767 120.570 0.073 0.000 2.179 232 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 232 I C 2.469 178.640 176.117 0.091 0.000 1.088 232 I CA 1.896 63.240 61.300 0.073 0.000 1.357 232 I CB -0.663 37.382 38.000 0.074 0.000 1.051 232 I HN 0.407 nan 8.210 nan 0.000 0.409 233 N N 0.710 119.484 118.700 0.122 0.000 2.137 233 N HA -0.263 4.477 4.740 -0.000 0.000 0.190 233 N C 1.935 177.516 175.510 0.118 0.000 1.017 233 N CA 1.513 54.660 53.050 0.162 0.000 0.859 233 N CB 0.052 38.648 38.487 0.182 0.000 1.002 233 N HN 0.471 nan 8.380 nan 0.000 0.428 234 Q N 0.102 119.967 119.800 0.109 0.000 2.119 234 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 234 Q C 2.130 178.232 176.000 0.170 0.000 0.972 234 Q CA 1.452 57.325 55.803 0.116 0.000 0.847 234 Q CB -0.057 28.747 28.738 0.109 0.000 0.903 234 Q HN 0.480 nan 8.270 nan 0.000 0.433 235 R N -0.320 120.268 120.500 0.148 0.000 2.189 235 R HA -0.069 4.271 4.340 -0.000 0.000 0.218 235 R C 1.286 177.696 176.300 0.184 0.000 1.074 235 R CA 0.863 57.085 56.100 0.203 0.000 0.991 235 R CB -0.024 30.305 30.300 0.048 0.000 0.883 235 R HN 0.109 nan 8.270 nan 0.000 0.457 236 L N 0.297 121.522 121.223 0.003 0.000 2.477 236 L HA 0.172 4.512 4.340 -0.000 0.000 0.220 236 L C 2.061 178.650 176.870 -0.469 0.000 1.106 236 L CA 0.902 55.606 54.840 -0.226 0.000 0.851 236 L CB -0.369 41.506 42.059 -0.307 0.000 0.994 236 L HN 0.251 nan 8.230 nan 0.000 0.462 237 M N 0.715 120.175 119.600 -0.232 0.000 2.117 237 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 237 M C -0.691 175.547 176.300 -0.104 0.000 1.065 237 M CA 2.055 57.290 55.300 -0.108 0.000 1.114 237 M CB -1.331 31.284 32.600 0.024 0.000 1.361 237 M HN -0.022 nan 8.290 nan 0.000 0.408 238 P HA -0.179 nan 4.420 nan 0.000 0.216 238 P C 1.660 178.928 177.300 -0.052 0.000 1.153 238 P CA 1.119 64.121 63.100 -0.163 0.000 0.858 238 P CB -0.186 31.316 31.700 -0.332 0.000 0.789 239 L N -1.184 119.997 121.223 -0.069 0.000 2.017 239 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 239 L C 2.351 179.284 176.870 0.105 0.000 1.073 239 L CA 1.989 56.827 54.840 -0.004 0.000 0.745 239 L CB -1.750 40.288 42.059 -0.036 0.000 0.894 239 L HN 0.116 nan 8.230 nan 0.000 0.432 240 H N -0.633 118.504 119.070 0.112 0.000 2.390 240 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 240 H C 2.071 177.543 175.328 0.240 0.000 1.106 240 H CA 1.790 57.939 56.048 0.170 0.000 1.297 240 H CB -0.488 29.340 29.762 0.109 0.000 1.375 240 H HN 0.517 nan 8.280 nan 0.000 0.509 241 N N 0.075 118.936 118.700 0.269 0.000 2.197 241 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 241 N C 1.664 177.317 175.510 0.238 0.000 1.030 241 N CA 0.427 53.609 53.050 0.221 0.000 0.851 241 N CB 0.272 38.825 38.487 0.110 0.000 1.003 241 N HN 0.025 nan 8.380 nan 0.000 0.430 242 K N 1.039 121.521 120.400 0.138 0.000 2.432 242 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 242 K C 1.461 178.089 176.600 0.047 0.000 1.038 242 K CA 0.289 56.625 56.287 0.083 0.000 0.986 242 K CB -0.190 32.332 32.500 0.037 0.000 0.782 242 K HN 0.292 nan 8.250 nan 0.000 0.485 243 L N -0.109 121.130 121.223 0.027 0.000 2.549 243 L HA -0.055 4.285 4.340 -0.000 0.000 0.229 243 L C 0.721 177.257 176.870 -0.557 0.000 1.158 243 L CA 0.791 55.502 54.840 -0.216 0.000 0.842 243 L CB -0.289 41.612 42.059 -0.263 0.000 0.952 243 L HN 0.018 nan 8.230 nan 0.000 0.452 244 F N -3.093 116.884 119.950 0.045 0.000 2.698 244 F HA 0.127 4.654 4.527 -0.000 0.000 0.304 244 F C 1.576 177.387 175.800 0.018 0.000 1.108 244 F CA -0.113 57.907 58.000 0.032 0.000 1.263 244 F CB 0.003 39.023 39.000 0.034 0.000 1.013 244 F HN -0.278 nan 8.300 nan 0.000 0.532 245 V N 0.083 120.052 119.914 0.092 0.000 2.392 245 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 245 V C 0.866 176.976 176.094 0.028 0.000 1.059 245 V CA 1.953 64.283 62.300 0.050 0.000 1.051 245 V CB -0.061 31.766 31.823 0.007 0.000 0.658 245 V HN 0.288 nan 8.190 nan 0.000 0.455 246 E N -0.783 119.421 120.200 0.007 0.000 2.359 246 E HA 0.405 4.755 4.350 -0.000 0.000 0.266 246 E C -2.711 173.898 176.600 0.015 0.000 0.920 246 E CA -2.441 53.962 56.400 0.003 0.000 0.788 246 E CB 1.598 31.280 29.700 -0.029 0.000 1.279 246 E HN 0.080 nan 8.360 nan 0.000 0.438 247 P HA -0.102 nan 4.420 nan 0.000 0.264 247 P C -0.705 176.601 177.300 0.011 0.000 1.193 247 P CA 0.278 63.407 63.100 0.048 0.000 0.763 247 P CB 0.296 32.019 31.700 0.038 0.000 0.810 248 N N 4.675 123.389 118.700 0.025 0.000 2.492 248 N HA 0.019 4.759 4.740 -0.000 0.000 0.262 248 N C -1.679 173.831 175.510 -0.000 0.000 1.202 248 N CA -0.999 52.019 53.050 -0.054 0.000 0.926 248 N CB 0.520 38.999 38.487 -0.013 0.000 1.078 248 N HN 0.265 nan 8.380 nan 0.000 0.454 249 P HA 0.206 nan 4.420 nan 0.000 0.257 249 P C 0.956 178.240 177.300 -0.027 0.000 1.737 249 P CA -0.079 62.995 63.100 -0.044 0.000 1.130 249 P CB 0.061 31.751 31.700 -0.018 0.000 1.572 250 I N 1.201 121.759 120.570 -0.021 0.000 2.099 250 I HA -0.153 4.017 4.170 -0.000 0.000 0.239 250 I C -0.551 175.588 176.117 0.035 0.000 1.066 250 I CA 1.656 62.961 61.300 0.007 0.000 1.324 250 I CB -1.948 36.049 38.000 -0.004 0.000 1.037 250 I HN 0.072 nan 8.210 nan 0.000 0.401 251 P HA -0.155 nan 4.420 nan 0.000 0.215 251 P C 1.990 179.348 177.300 0.097 0.000 1.153 251 P CA 1.152 64.275 63.100 0.039 0.000 0.853 251 P CB 0.023 31.692 31.700 -0.052 0.000 0.788 252 V N -0.169 119.744 119.914 -0.002 0.000 2.453 252 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 252 V C 2.087 178.196 176.094 0.024 0.000 1.048 252 V CA 1.824 64.125 62.300 0.002 0.000 1.049 252 V CB -0.794 30.999 31.823 -0.049 0.000 0.672 252 V HN 0.029 nan 8.190 nan 0.000 0.457 253 K N -1.262 119.160 120.400 0.037 0.000 2.057 253 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 253 K C 1.847 178.476 176.600 0.048 0.000 1.050 253 K CA 2.000 58.306 56.287 0.032 0.000 0.935 253 K CB -0.364 32.158 32.500 0.037 0.000 0.715 253 K HN 0.697 nan 8.250 nan 0.000 0.439 254 W N 1.621 122.895 121.300 -0.043 0.000 2.355 254 W HA -0.233 4.427 4.660 -0.000 0.000 0.309 254 W C 2.139 178.634 176.519 -0.041 0.000 1.206 254 W CA 2.184 59.506 57.345 -0.038 0.000 1.284 254 W CB -0.383 29.055 29.460 -0.035 0.000 1.145 254 W HN 0.077 nan 8.180 nan 0.000 0.502 255 A N -0.180 122.630 122.820 -0.017 0.000 1.883 255 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 255 A C 2.015 179.425 177.584 -0.290 0.000 1.186 255 A CA 2.127 54.043 52.037 -0.201 0.000 0.624 255 A CB -1.581 17.431 19.000 0.019 0.000 0.822 255 A HN 0.439 nan 8.150 nan 0.000 0.444 256 C N -0.803 118.384 119.300 -0.187 0.000 2.413 256 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 256 C C 2.711 177.550 174.990 -0.251 0.000 1.265 256 C CA 1.378 60.279 59.018 -0.195 0.000 1.752 256 C CB -0.993 26.675 27.740 -0.120 0.000 1.998 256 C HN 0.689 nan 8.230 nan 0.000 0.489 257 K N 0.753 120.978 120.400 -0.292 0.000 2.057 257 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 257 K C 1.994 178.351 176.600 -0.405 0.000 1.050 257 K CA 1.594 57.698 56.287 -0.305 0.000 0.935 257 K CB -0.183 32.152 32.500 -0.276 0.000 0.715 257 K HN 0.371 nan 8.250 nan 0.000 0.439 258 E N 0.438 120.248 120.200 -0.650 0.000 2.153 258 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 258 E C 1.528 177.908 176.600 -0.368 0.000 0.988 258 E CA 0.823 56.842 56.400 -0.635 0.000 0.811 258 E CB 0.032 29.093 29.700 -1.064 0.000 0.746 258 E HN 0.140 nan 8.360 nan 0.000 0.466 259 L N -0.739 120.291 121.223 -0.323 0.000 2.492 259 L HA 0.247 4.587 4.340 -0.000 0.000 0.223 259 L C 1.620 178.364 176.870 -0.210 0.000 1.132 259 L CA 1.342 56.040 54.840 -0.237 0.000 0.850 259 L CB -0.463 41.452 42.059 -0.240 0.000 0.966 259 L HN 0.374 nan 8.230 nan 0.000 0.454 260 G N -1.169 107.504 108.800 -0.211 0.000 2.141 260 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 260 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 260 G C 1.111 175.909 174.900 -0.170 0.000 0.982 260 G CA 0.525 45.525 45.100 -0.168 0.000 0.662 260 G HN 0.369 nan 8.290 nan 0.000 0.527 261 L N -0.408 120.688 121.223 -0.211 0.000 2.240 261 L HA 0.277 4.617 4.340 -0.000 0.000 0.211 261 L C 1.598 178.383 176.870 -0.141 0.000 1.106 261 L CA 1.476 56.185 54.840 -0.218 0.000 0.793 261 L CB 0.012 41.882 42.059 -0.315 0.000 0.927 261 L HN 0.539 nan 8.230 nan 0.000 0.446 262 V N -5.667 114.170 119.914 -0.128 0.000 3.040 262 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 262 V C 0.568 176.611 176.094 -0.084 0.000 1.115 262 V CA -0.358 61.891 62.300 -0.086 0.000 0.998 262 V CB 1.556 33.338 31.823 -0.067 0.000 1.042 262 V HN -0.086 nan 8.190 nan 0.000 0.433 263 A N 1.967 124.753 122.820 -0.057 0.000 1.935 263 A HA 0.386 4.706 4.320 -0.000 0.000 0.214 263 A C 1.300 178.858 177.584 -0.043 0.000 1.178 263 A CA 1.502 53.510 52.037 -0.049 0.000 0.640 263 A CB -0.409 18.572 19.000 -0.032 0.000 0.825 263 A HN 1.721 nan 8.150 nan 0.000 0.447 264 T N -2.518 112.016 114.554 -0.033 0.000 2.896 264 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 264 T C -0.711 173.981 174.700 -0.013 0.000 1.108 264 T CA 0.055 62.144 62.100 -0.019 0.000 1.004 264 T CB 1.883 70.749 68.868 -0.002 0.000 1.159 264 T HN 0.147 nan 8.240 nan 0.000 0.499 265 D N 0.384 120.791 120.400 0.013 0.000 2.358 265 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 265 D C 0.303 176.632 176.300 0.049 0.000 1.123 265 D CA -0.274 53.750 54.000 0.041 0.000 0.833 265 D CB -0.530 40.336 40.800 0.110 0.000 0.946 265 D HN 0.516 nan 8.370 nan 0.000 0.505 266 T N 0.867 115.440 114.554 0.031 0.000 2.940 266 T HA 0.325 4.675 4.350 -0.000 0.000 0.309 266 T C 0.285 174.999 174.700 0.022 0.000 1.056 266 T CA 0.142 62.258 62.100 0.027 0.000 1.137 266 T CB 0.661 69.540 68.868 0.018 0.000 0.976 266 T HN 0.074 nan 8.240 nan 0.000 0.547 267 L N 1.902 123.137 121.223 0.021 0.000 2.277 267 L HA 0.629 4.969 4.340 -0.000 0.000 0.254 267 L C 0.296 177.174 176.870 0.012 0.000 1.044 267 L CA -1.173 53.676 54.840 0.015 0.000 0.842 267 L CB 1.455 43.523 42.059 0.015 0.000 1.422 267 L HN 0.403 nan 8.230 nan 0.000 0.422 268 R N 0.323 120.828 120.500 0.009 0.000 2.474 268 R HA 0.608 4.948 4.340 -0.000 0.000 0.295 268 R C -1.062 175.241 176.300 0.005 0.000 0.980 268 R CA -0.893 55.211 56.100 0.007 0.000 0.934 268 R CB 1.222 31.526 30.300 0.007 0.000 1.101 268 R HN 0.399 nan 8.270 nan 0.000 0.469 269 L N 4.094 125.320 121.223 0.004 0.000 2.514 269 L HA 0.045 4.385 4.340 -0.000 0.000 0.280 269 L C -0.902 175.967 176.870 -0.001 0.000 1.223 269 L CA -0.884 53.958 54.840 0.002 0.000 0.864 269 L CB 0.429 42.489 42.059 0.002 0.000 1.118 269 L HN 0.499 nan 8.230 nan 0.000 0.494 270 P HA 0.023 nan 4.420 nan 0.000 0.253 270 P C -0.074 177.228 177.300 0.002 0.000 1.260 270 P CA 0.207 63.307 63.100 -0.000 0.000 0.800 270 P CB 0.330 32.030 31.700 -0.001 0.000 1.162 271 M N 1.090 120.691 119.600 0.003 0.000 2.228 271 M HA 0.170 4.650 4.480 -0.000 0.000 0.351 271 M C 0.910 177.212 176.300 0.004 0.000 1.233 271 M CA 0.620 55.922 55.300 0.004 0.000 1.129 271 M CB 0.363 32.967 32.600 0.006 0.000 1.604 271 M HN -0.014 nan 8.290 nan 0.000 0.457 272 T N 1.006 115.561 114.554 0.002 0.000 2.916 272 T HA 0.767 5.117 4.350 -0.000 0.000 0.292 272 T C -2.752 171.948 174.700 -0.000 0.000 1.064 272 T CA -1.986 60.114 62.100 0.001 0.000 1.011 272 T CB 1.452 70.318 68.868 -0.003 0.000 1.152 272 T HN 0.302 nan 8.240 nan 0.000 0.510 273 P HA 0.224 nan 4.420 nan 0.000 0.267 273 P C 0.051 177.334 177.300 -0.029 0.000 1.200 273 P CA -0.552 62.549 63.100 0.001 0.000 0.772 273 P CB 0.271 31.974 31.700 0.005 0.000 0.855 274 I N 1.666 122.206 120.570 -0.049 0.000 2.815 274 I HA -0.021 4.148 4.170 -0.000 0.000 0.291 274 I C 0.866 176.892 176.117 -0.152 0.000 1.209 274 I CA 0.265 61.488 61.300 -0.129 0.000 1.431 274 I CB 0.535 38.388 38.000 -0.244 0.000 1.351 274 I HN 0.449 nan 8.210 nan 0.000 0.585 275 T N 2.257 116.722 114.554 -0.148 0.000 2.828 275 T HA 0.111 4.461 4.350 -0.000 0.000 0.290 275 T C 0.862 175.445 174.700 -0.194 0.000 1.019 275 T CA -0.582 61.438 62.100 -0.133 0.000 1.031 275 T CB 1.007 69.817 68.868 -0.096 0.000 1.001 275 T HN 0.602 nan 8.240 nan 0.000 0.531 276 D N 0.732 121.043 120.400 -0.149 0.000 2.123 276 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 276 D C 2.218 178.417 176.300 -0.169 0.000 0.992 276 D CA 1.514 55.419 54.000 -0.158 0.000 0.833 276 D CB -0.631 40.113 40.800 -0.093 0.000 0.954 276 D HN 0.608 nan 8.370 nan 0.000 0.455 277 S N -0.170 115.453 115.700 -0.128 0.000 2.359 277 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 277 S C 2.131 176.642 174.600 -0.148 0.000 1.035 277 S CA 1.848 59.981 58.200 -0.112 0.000 1.018 277 S CB -0.606 62.548 63.200 -0.077 0.000 0.876 277 S HN 0.341 nan 8.310 nan 0.000 0.448 278 G N 1.329 110.021 108.800 -0.181 0.000 2.446 278 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 278 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 278 G C 1.580 176.254 174.900 -0.376 0.000 1.168 278 G CA 0.707 45.673 45.100 -0.224 0.000 0.771 278 G HN 0.535 nan 8.290 nan 0.000 0.551 279 R N 0.381 120.530 120.500 -0.585 0.000 2.096 279 R HA -0.035 4.305 4.340 -0.000 0.000 0.240 279 R C 2.974 178.966 176.300 -0.514 0.000 1.139 279 R CA 1.939 57.429 56.100 -1.017 0.000 0.952 279 R CB -0.507 29.244 30.300 -0.915 0.000 0.854 279 R HN 0.519 nan 8.270 nan 0.000 0.436 280 E N 0.437 120.480 120.200 -0.263 0.000 2.072 280 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 280 E C 1.974 178.535 176.600 -0.064 0.000 0.985 280 E CA 1.699 58.035 56.400 -0.107 0.000 0.801 280 E CB -1.124 28.532 29.700 -0.073 0.000 0.750 280 E HN 0.412 nan 8.360 nan 0.000 0.452 281 T N 0.419 114.921 114.554 -0.087 0.000 2.684 281 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 281 T C 2.192 176.887 174.700 -0.009 0.000 1.036 281 T CA 1.668 63.742 62.100 -0.043 0.000 1.148 281 T CB -0.330 68.507 68.868 -0.052 0.000 0.863 281 T HN 0.271 nan 8.240 nan 0.000 0.436 282 V N 1.171 121.069 119.914 -0.026 0.000 2.358 282 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 282 V C 2.618 178.830 176.094 0.198 0.000 1.047 282 V CA 1.555 63.908 62.300 0.088 0.000 1.035 282 V CB -0.597 31.309 31.823 0.139 0.000 0.658 282 V HN 0.335 nan 8.190 nan 0.000 0.452 283 R N 0.143 120.781 120.500 0.230 0.000 2.083 283 R HA -0.195 4.144 4.340 -0.000 0.000 0.237 283 R C 2.372 178.758 176.300 0.144 0.000 1.137 283 R CA 1.746 58.007 56.100 0.269 0.000 0.951 283 R CB -0.511 29.956 30.300 0.278 0.000 0.851 283 R HN 0.499 nan 8.270 nan 0.000 0.434 284 A N 0.566 123.443 122.820 0.095 0.000 1.908 284 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 284 A C 2.308 179.947 177.584 0.092 0.000 1.181 284 A CA 1.902 53.987 52.037 0.079 0.000 0.627 284 A CB -0.727 18.303 19.000 0.051 0.000 0.818 284 A HN 0.549 nan 8.150 nan 0.000 0.445 285 A N -0.484 122.381 122.820 0.075 0.000 1.930 285 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 285 A C 2.156 179.795 177.584 0.091 0.000 1.175 285 A CA 1.341 53.414 52.037 0.059 0.000 0.627 285 A CB -0.533 18.485 19.000 0.030 0.000 0.815 285 A HN 0.470 nan 8.150 nan 0.000 0.443 286 L N -0.634 120.648 121.223 0.097 0.000 2.046 286 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 286 L C 2.603 179.516 176.870 0.072 0.000 1.077 286 L CA 1.709 56.595 54.840 0.077 0.000 0.747 286 L CB -0.410 41.692 42.059 0.071 0.000 0.896 286 L HN 0.358 nan 8.230 nan 0.000 0.432 287 K N -1.258 119.192 120.400 0.084 0.000 2.057 287 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 287 K C 2.181 178.828 176.600 0.080 0.000 1.050 287 K CA 0.988 57.316 56.287 0.068 0.000 0.935 287 K CB -0.307 32.232 32.500 0.066 0.000 0.715 287 K HN 0.344 nan 8.250 nan 0.000 0.439 288 H N 0.572 119.650 119.070 0.013 0.000 2.421 288 H HA -0.016 4.540 4.556 -0.000 0.000 0.298 288 H C 1.447 176.774 175.328 -0.001 0.000 1.087 288 H CA 1.502 57.554 56.048 0.006 0.000 1.330 288 H CB 0.246 30.012 29.762 0.006 0.000 1.388 288 H HN 0.175 nan 8.280 nan 0.000 0.526 289 A N -0.297 122.612 122.820 0.149 0.000 2.208 289 A HA 0.211 4.531 4.320 -0.000 0.000 0.209 289 A C 1.899 179.499 177.584 0.027 0.000 1.161 289 A CA 1.008 53.096 52.037 0.084 0.000 0.782 289 A CB -0.483 18.556 19.000 0.065 0.000 0.816 289 A HN 0.614 nan 8.150 nan 0.000 0.477 290 G N -1.248 107.559 108.800 0.011 0.000 2.143 290 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 290 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 290 G C 0.635 175.537 174.900 0.004 0.000 0.991 290 G CA 0.526 45.624 45.100 -0.003 0.000 0.689 290 G HN 0.480 nan 8.290 nan 0.000 0.522 291 L N -1.221 120.009 121.223 0.011 0.000 2.477 291 L HA 0.467 4.807 4.340 -0.000 0.000 0.220 291 L C 1.548 178.408 176.870 -0.016 0.000 1.106 291 L CA 0.397 55.237 54.840 0.000 0.000 0.851 291 L CB 0.019 42.080 42.059 0.002 0.000 0.994 291 L HN 0.260 nan 8.230 nan 0.000 0.462 292 L N 0.000 121.219 121.223 -0.007 0.000 2.949 292 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 292 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 292 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502