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 2qbf_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.640 177.584 0.094 0.000 1.274 1 A CA 0.000 52.080 52.037 0.071 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 R N -0.779 119.787 120.500 0.111 0.000 2.518 2 R HA 0.216 4.556 4.340 -0.000 0.000 0.419 2 R C 0.206 176.643 176.300 0.228 0.000 0.902 2 R CA 0.602 56.788 56.100 0.143 0.000 1.146 2 R CB 0.025 30.395 30.300 0.117 0.000 1.652 2 R HN 1.332 nan 8.270 nan 0.000 0.555 3 Y N 0.941 121.262 120.300 0.034 0.000 2.762 3 Y HA -0.453 4.097 4.550 -0.000 0.000 0.475 3 Y C -0.112 175.802 175.900 0.024 0.000 1.163 3 Y CA 2.274 60.390 58.100 0.026 0.000 2.761 3 Y CB -1.167 37.308 38.460 0.024 0.000 1.095 3 Y HN 0.056 nan 8.280 nan 0.000 0.592 4 L N -0.210 120.982 121.223 -0.050 0.000 3.713 4 L HA 0.009 4.349 4.340 -0.000 0.000 0.499 4 L C 0.381 177.005 176.870 -0.411 0.000 1.281 4 L CA 1.481 56.234 54.840 -0.145 0.000 0.796 4 L CB -2.114 39.902 42.059 -0.072 0.000 1.535 4 L HN 0.976 nan 8.230 nan 0.000 0.851 5 G N -1.153 107.187 108.800 -0.767 0.000 3.022 5 G HA2 0.813 4.773 3.960 -0.000 0.000 0.284 5 G HA3 0.813 4.773 3.960 -0.000 0.000 0.284 5 G C -2.892 171.920 174.900 -0.147 0.000 1.375 5 G CA -0.942 43.740 45.100 -0.695 0.000 0.902 5 G HN 0.038 nan 8.290 nan 0.000 0.538 6 P HA 0.166 nan 4.420 nan 0.000 0.263 6 P C 0.184 177.615 177.300 0.218 0.000 1.276 6 P CA 0.075 63.234 63.100 0.098 0.000 0.986 6 P CB 1.109 32.846 31.700 0.062 0.000 1.105 7 K N 2.125 122.650 120.400 0.209 0.000 2.152 7 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 7 K C 1.899 178.546 176.600 0.078 0.000 1.048 7 K CA 1.056 57.442 56.287 0.165 0.000 0.933 7 K CB -0.245 32.327 32.500 0.120 0.000 0.721 7 K HN 0.327 nan 8.250 nan 0.000 0.447 8 L N 1.294 122.558 121.223 0.068 0.000 2.017 8 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 8 L C 2.238 179.126 176.870 0.030 0.000 1.073 8 L CA 1.724 56.588 54.840 0.039 0.000 0.745 8 L CB -0.952 41.129 42.059 0.036 0.000 0.894 8 L HN 0.229 nan 8.230 nan 0.000 0.432 9 K N -0.002 120.429 120.400 0.052 0.000 2.059 9 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 9 K C 2.191 178.801 176.600 0.017 0.000 1.050 9 K CA 1.567 57.881 56.287 0.045 0.000 0.927 9 K CB -0.110 32.439 32.500 0.080 0.000 0.714 9 K HN 0.230 nan 8.250 nan 0.000 0.447 10 L N 0.154 121.379 121.223 0.004 0.000 1.989 10 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 10 L C 2.621 179.449 176.870 -0.071 0.000 1.071 10 L CA 1.501 56.301 54.840 -0.066 0.000 0.749 10 L CB -0.633 41.335 42.059 -0.152 0.000 0.890 10 L HN 0.192 nan 8.230 nan 0.000 0.431 11 S N -0.716 114.946 115.700 -0.063 0.000 2.359 11 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 11 S C 2.108 176.676 174.600 -0.054 0.000 1.035 11 S CA 1.367 59.524 58.200 -0.072 0.000 1.018 11 S CB -0.306 62.859 63.200 -0.058 0.000 0.876 11 S HN 0.287 nan 8.310 nan 0.000 0.448 12 R N 0.743 121.225 120.500 -0.030 0.000 2.091 12 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 12 R C 2.481 178.765 176.300 -0.027 0.000 1.136 12 R CA 1.616 57.704 56.100 -0.021 0.000 0.959 12 R CB -0.177 30.120 30.300 -0.005 0.000 0.856 12 R HN 0.176 nan 8.270 nan 0.000 0.437 13 R N 1.244 121.726 120.500 -0.030 0.000 2.082 13 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 13 R C 1.834 178.103 176.300 -0.052 0.000 1.136 13 R CA 2.154 58.233 56.100 -0.036 0.000 0.935 13 R CB -0.556 29.721 30.300 -0.039 0.000 0.842 13 R HN 0.199 nan 8.270 nan 0.000 0.430 14 E N -0.406 119.752 120.200 -0.069 0.000 2.209 14 E HA -0.044 4.306 4.350 -0.000 0.000 0.196 14 E C 1.005 177.564 176.600 -0.068 0.000 0.993 14 E CA 1.250 57.601 56.400 -0.081 0.000 0.819 14 E CB -0.356 29.283 29.700 -0.102 0.000 0.745 14 E HN 0.680 nan 8.360 nan 0.000 0.477 15 G N 0.852 109.618 108.800 -0.058 0.000 2.165 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 15 G C 0.100 174.968 174.900 -0.053 0.000 1.035 15 G CA 0.542 45.614 45.100 -0.046 0.000 0.744 15 G HN 0.252 nan 8.290 nan 0.000 0.501 16 T N -1.023 113.488 114.554 -0.072 0.000 2.840 16 T HA 0.412 4.762 4.350 -0.000 0.000 0.317 16 T C -1.284 173.343 174.700 -0.122 0.000 1.401 16 T CA -0.376 61.669 62.100 -0.091 0.000 1.028 16 T CB 1.940 70.739 68.868 -0.115 0.000 1.317 16 T HN 0.180 nan 8.240 nan 0.000 0.495 17 D N 1.781 122.100 120.400 -0.134 0.000 2.402 17 D HA 0.223 4.863 4.640 -0.000 0.000 0.235 17 D C 0.768 176.820 176.300 -0.413 0.000 1.226 17 D CA -0.420 53.495 54.000 -0.143 0.000 0.918 17 D CB 0.217 41.017 40.800 -0.000 0.000 1.043 17 D HN 0.128 nan 8.370 nan 0.000 0.506 18 L N 4.483 125.505 121.223 -0.335 0.000 2.675 18 L HA 0.065 4.405 4.340 -0.000 0.000 0.238 18 L C 0.616 177.263 176.870 -0.371 0.000 1.155 18 L CA 0.496 55.065 54.840 -0.451 0.000 0.881 18 L CB -1.592 40.324 42.059 -0.238 0.000 1.008 18 L HN 0.532 nan 8.230 nan 0.000 0.443 19 F N -3.508 116.422 119.950 -0.032 0.000 2.825 19 F HA -0.319 4.208 4.527 -0.000 0.000 0.358 19 F C 1.664 177.442 175.800 -0.036 0.000 0.639 19 F CA 0.411 58.401 58.000 -0.018 0.000 1.153 19 F CB -2.185 36.798 39.000 -0.028 0.000 1.610 19 F HN 0.073 nan 8.300 nan 0.000 0.305 20 L N -0.942 120.327 121.223 0.077 0.000 2.197 20 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 20 L C 1.636 178.552 176.870 0.076 0.000 1.095 20 L CA 2.162 57.025 54.840 0.038 0.000 0.764 20 L CB -0.376 41.684 42.059 0.002 0.000 0.897 20 L HN 0.116 nan 8.230 nan 0.000 0.436 21 K N -0.583 119.876 120.400 0.099 0.000 3.206 21 K HA 0.191 4.511 4.320 -0.000 0.000 0.180 21 K C 0.563 177.232 176.600 0.114 0.000 1.088 21 K CA -0.007 56.336 56.287 0.093 0.000 0.872 21 K CB 0.442 32.986 32.500 0.072 0.000 0.976 21 K HN -0.216 nan 8.250 nan 0.000 0.564 22 S N 0.545 116.333 115.700 0.145 0.000 2.988 22 S HA -0.007 4.463 4.470 -0.000 0.000 0.237 22 S C 0.811 175.457 174.600 0.077 0.000 0.989 22 S CA 0.418 58.699 58.200 0.136 0.000 1.054 22 S CB -0.757 62.544 63.200 0.168 0.000 0.818 22 S HN 0.623 nan 8.310 nan 0.000 0.526 23 G N 1.132 109.973 108.800 0.069 0.000 2.321 23 G HA2 0.200 4.160 3.960 -0.000 0.000 0.237 23 G HA3 0.200 4.160 3.960 -0.000 0.000 0.237 23 G C 1.297 176.214 174.900 0.029 0.000 1.282 23 G CA -0.102 45.024 45.100 0.044 0.000 0.886 23 G HN 0.323 nan 8.290 nan 0.000 0.528 24 V N 2.101 122.023 119.914 0.014 0.000 2.231 24 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 24 V C 2.025 178.125 176.094 0.009 0.000 1.058 24 V CA 2.276 64.578 62.300 0.003 0.000 1.022 24 V CB -1.221 30.600 31.823 -0.004 0.000 0.640 24 V HN 0.912 nan 8.190 nan 0.000 0.445 25 R N 1.198 121.706 120.500 0.013 0.000 2.983 25 R HA 0.642 4.982 4.340 -0.000 0.000 0.241 25 R C 1.287 177.601 176.300 0.023 0.000 1.202 25 R CA 0.461 56.570 56.100 0.015 0.000 1.080 25 R CB -0.937 29.371 30.300 0.014 0.000 1.019 25 R HN 1.192 nan 8.270 nan 0.000 0.527 26 A N -0.623 122.211 122.820 0.023 0.000 4.599 26 A HA -0.310 4.010 4.320 -0.000 0.000 0.336 26 A C 0.606 178.210 177.584 0.032 0.000 1.823 26 A CA 1.844 53.897 52.037 0.028 0.000 0.766 26 A CB -2.352 16.669 19.000 0.034 0.000 1.419 26 A HN 1.483 nan 8.150 nan 0.000 0.464 27 I N 0.369 120.966 120.570 0.044 0.000 7.627 27 I HA -0.043 4.127 4.170 -0.000 0.000 0.126 27 I C -0.031 176.114 176.117 0.047 0.000 1.803 27 I CA 1.730 63.062 61.300 0.054 0.000 2.130 27 I CB -1.809 36.216 38.000 0.043 0.000 3.611 27 I HN 2.062 nan 8.210 nan 0.000 0.197 28 D N 2.257 122.685 120.400 0.047 0.000 10.807 28 D HA -0.185 4.455 4.640 -0.000 0.000 0.359 28 D C -0.064 176.252 176.300 0.026 0.000 3.110 28 D CA 0.922 54.943 54.000 0.034 0.000 2.589 28 D CB -0.455 40.364 40.800 0.031 0.000 1.188 28 D HN 1.248 nan 8.370 nan 0.000 0.949 29 T N -0.097 114.468 114.554 0.019 0.000 0.541 29 T HA -0.154 4.196 4.350 -0.000 0.000 0.774 29 T C 0.469 175.180 174.700 0.017 0.000 0.992 29 T CA 1.754 63.864 62.100 0.016 0.000 4.077 29 T CB -0.947 67.930 68.868 0.015 0.000 2.303 29 T HN 1.233 nan 8.240 nan 0.000 0.398 30 K N -1.093 119.316 120.400 0.015 0.000 3.035 30 K HA -0.186 4.134 4.320 -0.000 0.000 0.262 30 K C 0.690 177.300 176.600 0.016 0.000 1.024 30 K CA 1.678 57.974 56.287 0.015 0.000 0.748 30 K CB -2.169 30.341 32.500 0.017 0.000 1.247 30 K HN 1.436 nan 8.250 nan 0.000 0.482 31 C N -5.186 114.122 119.300 0.015 0.000 4.895 31 C HA 0.305 4.765 4.460 -0.000 0.000 0.352 31 C C 0.463 175.460 174.990 0.012 0.000 1.840 31 C CA -0.005 59.022 59.018 0.015 0.000 1.791 31 C CB -0.078 27.674 27.740 0.019 0.000 2.406 31 C HN 0.510 nan 8.230 nan 0.000 0.543 32 K N 0.050 120.456 120.400 0.010 0.000 3.218 32 K HA -0.182 4.138 4.320 -0.000 0.000 0.276 32 K C -0.185 176.419 176.600 0.006 0.000 1.173 32 K CA 0.674 56.966 56.287 0.008 0.000 0.812 32 K CB -1.517 30.987 32.500 0.007 0.000 1.275 32 K HN 0.879 nan 8.250 nan 0.000 0.504 33 I N 2.064 122.638 120.570 0.006 0.000 3.017 33 I HA -0.076 4.094 4.170 -0.000 0.000 0.310 33 I C 0.495 176.611 176.117 -0.002 0.000 1.220 33 I CA 1.209 62.510 61.300 0.001 0.000 1.450 33 I CB 0.207 38.209 38.000 0.002 0.000 1.317 33 I HN 0.460 nan 8.210 nan 0.000 0.570 34 E N 4.029 124.225 120.200 -0.008 0.000 2.708 34 E HA -0.261 4.089 4.350 -0.000 0.000 0.150 34 E C -0.798 175.800 176.600 -0.003 0.000 1.853 34 E CA 1.549 57.944 56.400 -0.009 0.000 0.643 34 E CB -0.848 28.846 29.700 -0.010 0.000 1.078 34 E HN 0.788 nan 8.360 nan 0.000 0.345 35 Q N 0.759 120.558 119.800 -0.001 0.000 1.495 35 Q HA 0.560 4.900 4.340 -0.000 0.000 0.173 35 Q C -1.088 174.915 176.000 0.006 0.000 0.399 35 Q CA 0.084 55.889 55.803 0.003 0.000 0.724 35 Q CB 0.073 28.814 28.738 0.004 0.000 0.721 35 Q HN 0.616 nan 8.270 nan 0.000 0.139 36 A N 1.442 124.268 122.820 0.009 0.000 2.654 36 A HA 0.518 4.838 4.320 -0.000 0.000 0.345 36 A C -2.346 175.247 177.584 0.015 0.000 1.368 36 A CA -1.218 50.828 52.037 0.015 0.000 0.895 36 A CB 0.269 19.278 19.000 0.015 0.000 1.143 36 A HN 0.252 nan 8.150 nan 0.000 0.490 37 P HA -0.004 nan 4.420 nan 0.000 0.231 37 P C 0.807 178.120 177.300 0.021 0.000 1.154 37 P CA 1.816 64.924 63.100 0.013 0.000 0.762 37 P CB 0.232 31.936 31.700 0.007 0.000 0.790 38 G N -1.354 107.462 108.800 0.026 0.000 2.430 38 G HA2 0.201 4.161 3.960 -0.000 0.000 0.300 38 G HA3 0.201 4.161 3.960 -0.000 0.000 0.300 38 G C -0.001 174.911 174.900 0.020 0.000 1.330 38 G CA -0.065 45.051 45.100 0.027 0.000 0.813 38 G HN -0.042 nan 8.290 nan 0.000 0.487 39 Q N -1.158 118.641 119.800 -0.003 0.000 2.308 39 Q HA -0.153 4.187 4.340 -0.000 0.000 0.209 39 Q C 1.210 177.150 176.000 -0.100 0.000 0.985 39 Q CA 2.620 58.384 55.803 -0.064 0.000 0.881 39 Q CB -0.139 28.537 28.738 -0.104 0.000 0.917 39 Q HN 0.557 nan 8.270 nan 0.000 0.443 40 H N -1.470 117.601 119.070 0.001 0.000 2.827 40 H HA 0.330 4.886 4.556 -0.000 0.000 0.269 40 H C 1.634 176.961 175.328 -0.001 0.000 1.031 40 H CA 0.525 56.573 56.048 0.000 0.000 1.202 40 H CB 0.440 30.202 29.762 0.001 0.000 1.511 40 H HN 0.461 nan 8.280 nan 0.000 0.517 41 G N 0.818 109.686 108.800 0.114 0.000 2.499 41 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 41 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 41 G C 1.873 176.804 174.900 0.052 0.000 1.109 41 G CA 0.975 46.112 45.100 0.063 0.000 0.749 41 G HN 0.431 nan 8.290 nan 0.000 0.568 42 A N 0.934 123.790 122.820 0.060 0.000 1.894 42 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 42 A C 1.789 179.397 177.584 0.040 0.000 1.237 42 A CA 1.212 53.276 52.037 0.045 0.000 0.660 42 A CB -0.325 18.705 19.000 0.049 0.000 0.835 42 A HN 0.355 nan 8.150 nan 0.000 0.461 43 R N -0.130 120.401 120.500 0.052 0.000 2.594 43 R HA 0.255 4.595 4.340 -0.000 0.000 0.272 43 R C -0.100 176.207 176.300 0.013 0.000 1.074 43 R CA -0.208 55.909 56.100 0.028 0.000 1.105 43 R CB 0.280 30.594 30.300 0.024 0.000 1.008 43 R HN 0.405 nan 8.270 nan 0.000 0.472 44 K N 4.024 124.427 120.400 0.004 0.000 2.360 44 K HA 0.203 4.523 4.320 -0.000 0.000 0.235 44 K C -1.836 174.758 176.600 -0.009 0.000 1.077 44 K CA -1.353 54.932 56.287 -0.003 0.000 1.035 44 K CB 0.472 32.970 32.500 -0.003 0.000 1.623 44 K HN 0.431 nan 8.250 nan 0.000 0.462 45 P HA 0.153 nan 4.420 nan 0.000 0.275 45 P C -0.661 176.628 177.300 -0.019 0.000 1.228 45 P CA -0.342 62.746 63.100 -0.020 0.000 0.786 45 P CB 0.951 32.633 31.700 -0.029 0.000 0.927 46 R N 0.704 121.195 120.500 -0.016 0.000 2.784 46 R HA 0.292 4.632 4.340 -0.000 0.000 0.266 46 R C -0.048 176.241 176.300 -0.017 0.000 1.044 46 R CA -0.442 55.649 56.100 -0.015 0.000 1.151 46 R CB -0.069 30.224 30.300 -0.011 0.000 1.037 46 R HN 0.363 nan 8.270 nan 0.000 0.478 47 L N 1.244 122.455 121.223 -0.020 0.000 2.333 47 L HA 0.246 4.586 4.340 -0.000 0.000 0.280 47 L C -0.344 176.517 176.870 -0.015 0.000 1.004 47 L CA -0.027 54.798 54.840 -0.026 0.000 0.820 47 L CB 1.746 43.777 42.059 -0.046 0.000 1.247 47 L HN 0.791 nan 8.230 nan 0.000 0.416 48 S N 1.647 117.349 115.700 0.004 0.000 2.584 48 S HA 0.081 4.551 4.470 -0.000 0.000 0.270 48 S C 0.792 175.404 174.600 0.021 0.000 1.346 48 S CA -0.324 57.892 58.200 0.026 0.000 1.018 48 S CB 0.555 63.793 63.200 0.062 0.000 0.899 48 S HN 0.696 nan 8.310 nan 0.000 0.542 49 D N 0.320 120.738 120.400 0.029 0.000 2.170 49 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 49 D C 1.409 177.724 176.300 0.026 0.000 1.004 49 D CA 2.029 56.041 54.000 0.019 0.000 0.860 49 D CB -0.393 40.424 40.800 0.029 0.000 0.931 49 D HN 0.757 nan 8.370 nan 0.000 0.448 50 Y N 0.821 121.093 120.300 -0.046 0.000 2.114 50 Y HA -0.122 4.428 4.550 -0.000 0.000 0.284 50 Y C 2.351 178.212 175.900 -0.065 0.000 1.143 50 Y CA 2.113 60.180 58.100 -0.056 0.000 1.135 50 Y CB -0.804 37.629 38.460 -0.045 0.000 0.980 50 Y HN -0.031 nan 8.280 nan 0.000 0.499 51 G N 0.192 108.854 108.800 -0.229 0.000 2.529 51 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 51 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 51 G C 1.789 176.512 174.900 -0.295 0.000 1.177 51 G CA 2.044 46.957 45.100 -0.311 0.000 0.773 51 G HN 0.400 nan 8.290 nan 0.000 0.573 52 V N 0.525 120.326 119.914 -0.188 0.000 2.250 52 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 52 V C 2.925 178.890 176.094 -0.215 0.000 1.060 52 V CA 2.577 64.781 62.300 -0.160 0.000 1.030 52 V CB -0.780 30.979 31.823 -0.105 0.000 0.643 52 V HN 0.473 nan 8.190 nan 0.000 0.445 53 Q N -0.990 118.660 119.800 -0.250 0.000 2.061 53 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 53 Q C 2.373 178.161 176.000 -0.354 0.000 0.984 53 Q CA 1.723 57.358 55.803 -0.279 0.000 0.846 53 Q CB -0.305 28.292 28.738 -0.234 0.000 0.902 53 Q HN 0.529 nan 8.270 nan 0.000 0.421 54 L N 0.652 121.569 121.223 -0.510 0.000 2.046 54 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 54 L C 2.213 178.883 176.870 -0.332 0.000 1.077 54 L CA 1.677 56.220 54.840 -0.495 0.000 0.747 54 L CB -0.321 41.288 42.059 -0.750 0.000 0.896 54 L HN 0.145 nan 8.230 nan 0.000 0.432 55 R N 0.440 120.768 120.500 -0.288 0.000 2.073 55 R HA -0.217 4.123 4.340 -0.000 0.000 0.234 55 R C 2.112 178.296 176.300 -0.194 0.000 1.134 55 R CA 1.708 57.684 56.100 -0.206 0.000 0.952 55 R CB -0.536 29.665 30.300 -0.166 0.000 0.850 55 R HN 0.459 nan 8.270 nan 0.000 0.433 56 E N 0.817 120.900 120.200 -0.195 0.000 2.005 56 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 56 E C 1.740 178.222 176.600 -0.196 0.000 1.010 56 E CA 1.870 58.169 56.400 -0.168 0.000 0.825 56 E CB -0.270 29.333 29.700 -0.163 0.000 0.769 56 E HN 0.088 nan 8.360 nan 0.000 0.456 57 K N 0.220 120.470 120.400 -0.251 0.000 2.173 57 K HA -0.290 4.030 4.320 -0.000 0.000 0.207 57 K C 2.137 178.506 176.600 -0.385 0.000 1.046 57 K CA 2.085 58.180 56.287 -0.321 0.000 0.929 57 K CB -0.255 32.005 32.500 -0.399 0.000 0.720 57 K HN 0.203 nan 8.250 nan 0.000 0.453 58 Q N 0.896 120.515 119.800 -0.302 0.000 2.123 58 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 58 Q C 2.069 177.927 176.000 -0.238 0.000 0.966 58 Q CA 1.642 57.282 55.803 -0.272 0.000 0.845 58 Q CB -0.014 28.599 28.738 -0.208 0.000 0.907 58 Q HN 0.381 nan 8.270 nan 0.000 0.439 59 K N -0.400 119.883 120.400 -0.195 0.000 1.963 59 K HA -0.150 4.170 4.320 -0.000 0.000 0.216 59 K C 1.909 178.435 176.600 -0.124 0.000 1.045 59 K CA 1.702 57.899 56.287 -0.150 0.000 0.954 59 K CB -0.774 31.652 32.500 -0.123 0.000 0.732 59 K HN 0.199 nan 8.250 nan 0.000 0.442 60 V N 1.761 121.617 119.914 -0.097 0.000 2.660 60 V HA -0.248 3.871 4.120 -0.000 0.000 0.257 60 V C 2.365 178.439 176.094 -0.033 0.000 1.088 60 V CA 1.978 64.279 62.300 0.002 0.000 1.106 60 V CB -0.563 31.270 31.823 0.017 0.000 0.686 60 V HN 0.414 nan 8.190 nan 0.000 0.481 61 R N 0.244 120.577 120.500 -0.279 0.000 2.073 61 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 61 R C 2.476 178.708 176.300 -0.113 0.000 1.120 61 R CA 1.543 57.404 56.100 -0.398 0.000 0.967 61 R CB -0.174 29.712 30.300 -0.690 0.000 0.862 61 R HN 0.727 nan 8.270 nan 0.000 0.436 62 R N -0.250 120.173 120.500 -0.128 0.000 2.299 62 R HA 0.069 4.409 4.340 -0.000 0.000 0.197 62 R C 1.781 178.042 176.300 -0.065 0.000 0.971 62 R CA 0.535 56.559 56.100 -0.125 0.000 1.030 62 R CB -0.163 30.006 30.300 -0.219 0.000 0.932 62 R HN 0.238 nan 8.270 nan 0.000 0.477 63 I N 0.331 120.915 120.570 0.023 0.000 2.439 63 I HA -0.164 4.005 4.170 -0.000 0.000 0.251 63 I C 0.934 177.020 176.117 -0.052 0.000 1.139 63 I CA 1.085 62.374 61.300 -0.017 0.000 1.438 63 I CB 0.065 38.082 38.000 0.029 0.000 1.085 63 I HN 0.093 nan 8.210 nan 0.000 0.427 64 Y N 0.472 120.753 120.300 -0.032 0.000 2.485 64 Y HA 0.330 4.880 4.550 -0.000 0.000 0.260 64 Y C 1.801 177.715 175.900 0.022 0.000 1.173 64 Y CA -0.055 58.047 58.100 0.005 0.000 1.252 64 Y CB -0.138 38.355 38.460 0.055 0.000 1.123 64 Y HN 0.224 nan 8.280 nan 0.000 0.524 65 G N 0.105 108.974 108.800 0.116 0.000 2.196 65 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.268 65 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.268 65 G C 0.381 175.354 174.900 0.120 0.000 0.975 65 G CA 0.456 45.602 45.100 0.077 0.000 0.648 65 G HN 0.184 nan 8.290 nan 0.000 0.538 66 V N 0.463 120.487 119.914 0.184 0.000 3.237 66 V HA 0.503 4.623 4.120 -0.000 0.000 0.305 66 V C 1.340 177.523 176.094 0.148 0.000 1.096 66 V CA 0.054 62.488 62.300 0.223 0.000 1.130 66 V CB 1.327 33.374 31.823 0.375 0.000 1.048 66 V HN 0.327 nan 8.190 nan 0.000 0.484 67 L N 0.213 121.536 121.223 0.167 0.000 2.304 67 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 67 L C 1.308 178.270 176.870 0.154 0.000 1.010 67 L CA -0.558 54.352 54.840 0.116 0.000 0.813 67 L CB 1.645 43.764 42.059 0.101 0.000 1.315 67 L HN 0.750 nan 8.230 nan 0.000 0.445 68 E N 1.022 121.287 120.200 0.108 0.000 2.019 68 E HA -0.285 4.065 4.350 -0.000 0.000 0.208 68 E C 1.905 178.605 176.600 0.167 0.000 1.030 68 E CA 2.025 58.510 56.400 0.141 0.000 0.856 68 E CB -0.093 29.663 29.700 0.093 0.000 0.781 68 E HN 0.466 nan 8.360 nan 0.000 0.471 69 R N 0.734 121.290 120.500 0.093 0.000 2.133 69 R HA -0.258 4.082 4.340 -0.000 0.000 0.245 69 R C 2.465 178.782 176.300 0.028 0.000 1.137 69 R CA 2.655 58.782 56.100 0.046 0.000 0.947 69 R CB -1.217 29.096 30.300 0.023 0.000 0.865 69 R HN 0.482 nan 8.270 nan 0.000 0.437 70 Q N -1.241 118.585 119.800 0.043 0.000 2.020 70 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 70 Q C 2.055 178.035 176.000 -0.033 0.000 0.982 70 Q CA 2.250 58.030 55.803 -0.038 0.000 0.838 70 Q CB -0.499 28.257 28.738 0.030 0.000 0.899 70 Q HN 0.452 nan 8.270 nan 0.000 0.423 71 F N 0.659 120.655 119.950 0.078 0.000 2.126 71 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 71 F C 2.339 178.253 175.800 0.191 0.000 1.096 71 F CA 1.779 59.933 58.000 0.256 0.000 1.255 71 F CB -0.129 39.001 39.000 0.215 0.000 0.997 71 F HN 0.054 nan 8.300 nan 0.000 0.479 72 R N 1.042 121.689 120.500 0.246 0.000 2.094 72 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 72 R C 1.823 178.077 176.300 -0.078 0.000 1.137 72 R CA 2.371 58.471 56.100 -0.001 0.000 0.943 72 R CB -1.101 29.157 30.300 -0.071 0.000 0.850 72 R HN 0.308 nan 8.270 nan 0.000 0.433 73 N N -1.030 117.595 118.700 -0.125 0.000 2.192 73 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 73 N C 1.293 176.697 175.510 -0.178 0.000 1.013 73 N CA 1.431 54.373 53.050 -0.179 0.000 0.863 73 N CB -0.336 37.999 38.487 -0.254 0.000 0.990 73 N HN 0.284 nan 8.380 nan 0.000 0.430 74 Y N -0.440 119.763 120.300 -0.161 0.000 2.181 74 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 74 Y C 2.208 177.991 175.900 -0.196 0.000 1.146 74 Y CA 0.871 58.835 58.100 -0.228 0.000 1.164 74 Y CB -0.980 37.238 38.460 -0.403 0.000 0.982 74 Y HN 0.156 nan 8.280 nan 0.000 0.515 75 Y N 1.173 121.400 120.300 -0.120 0.000 2.128 75 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 75 Y C 2.196 178.060 175.900 -0.059 0.000 1.154 75 Y CA 1.779 59.841 58.100 -0.063 0.000 1.149 75 Y CB -0.382 38.083 38.460 0.009 0.000 0.976 75 Y HN -0.048 nan 8.280 nan 0.000 0.505 76 K N -0.107 120.216 120.400 -0.127 0.000 2.001 76 K HA -0.289 4.031 4.320 -0.000 0.000 0.214 76 K C 2.063 178.540 176.600 -0.206 0.000 1.050 76 K CA 2.040 58.212 56.287 -0.191 0.000 0.934 76 K CB -0.423 32.023 32.500 -0.090 0.000 0.718 76 K HN 0.310 nan 8.250 nan 0.000 0.443 77 E N 1.002 121.122 120.200 -0.133 0.000 2.038 77 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 77 E C 1.837 178.364 176.600 -0.121 0.000 1.000 77 E CA 1.732 58.071 56.400 -0.101 0.000 0.803 77 E CB -0.313 29.357 29.700 -0.051 0.000 0.750 77 E HN 0.288 nan 8.360 nan 0.000 0.448 78 A N 1.058 123.801 122.820 -0.129 0.000 1.869 78 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 78 A C 2.540 180.011 177.584 -0.189 0.000 1.203 78 A CA 3.032 54.985 52.037 -0.140 0.000 0.638 78 A CB -1.475 17.446 19.000 -0.131 0.000 0.831 78 A HN 0.466 nan 8.150 nan 0.000 0.450 79 A N 0.360 122.979 122.820 -0.336 0.000 1.908 79 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 79 A C 2.212 179.681 177.584 -0.191 0.000 1.181 79 A CA 2.145 53.986 52.037 -0.325 0.000 0.627 79 A CB -0.555 18.099 19.000 -0.576 0.000 0.818 79 A HN 0.764 nan 8.150 nan 0.000 0.445 80 R N -0.385 120.010 120.500 -0.175 0.000 2.115 80 R HA 0.107 4.447 4.340 -0.000 0.000 0.230 80 R C 0.392 176.642 176.300 -0.082 0.000 1.111 80 R CA 0.403 56.437 56.100 -0.111 0.000 0.976 80 R CB -0.825 29.416 30.300 -0.099 0.000 0.870 80 R HN 0.375 nan 8.270 nan 0.000 0.445 81 L N 2.630 123.803 121.223 -0.084 0.000 2.525 81 L HA 0.005 4.344 4.340 -0.000 0.000 0.278 81 L C 1.143 177.983 176.870 -0.050 0.000 1.218 81 L CA 0.119 54.923 54.840 -0.060 0.000 0.878 81 L CB 0.602 42.627 42.059 -0.057 0.000 1.127 81 L HN 0.323 nan 8.230 nan 0.000 0.492 82 K N 2.486 122.864 120.400 -0.037 0.000 2.218 82 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 82 K C 1.282 177.866 176.600 -0.026 0.000 1.046 82 K CA 1.031 57.301 56.287 -0.029 0.000 0.933 82 K CB -0.301 32.186 32.500 -0.021 0.000 0.728 82 K HN 0.871 nan 8.250 nan 0.000 0.454 83 G N 1.514 110.297 108.800 -0.028 0.000 2.441 83 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.258 83 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.258 83 G C -0.498 174.387 174.900 -0.026 0.000 1.487 83 G CA -0.476 44.609 45.100 -0.024 0.000 1.058 83 G HN 0.329 nan 8.290 nan 0.000 0.552 84 N N -0.974 117.712 118.700 -0.023 0.000 2.426 84 N HA 0.123 4.863 4.740 -0.000 0.000 0.257 84 N C 1.275 176.772 175.510 -0.022 0.000 1.002 84 N CA -0.194 52.846 53.050 -0.017 0.000 0.942 84 N CB 0.843 39.325 38.487 -0.008 0.000 1.112 84 N HN 0.257 nan 8.380 nan 0.000 0.499 85 T N 2.651 117.189 114.554 -0.026 0.000 2.751 85 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 85 T C 1.671 176.374 174.700 0.004 0.000 1.045 85 T CA 1.752 63.828 62.100 -0.040 0.000 1.142 85 T CB -0.383 68.462 68.868 -0.039 0.000 0.851 85 T HN 0.790 nan 8.240 nan 0.000 0.474 86 G N 1.106 109.923 108.800 0.029 0.000 2.575 86 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 86 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 86 G C 1.391 176.298 174.900 0.011 0.000 1.262 86 G CA 0.668 45.796 45.100 0.046 0.000 0.807 86 G HN 0.376 nan 8.290 nan 0.000 0.567 87 E N 0.826 121.022 120.200 -0.006 0.000 2.049 87 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 87 E C 2.560 179.130 176.600 -0.050 0.000 1.007 87 E CA 1.309 57.693 56.400 -0.027 0.000 0.809 87 E CB -0.305 29.379 29.700 -0.027 0.000 0.749 87 E HN 0.212 nan 8.360 nan 0.000 0.450 88 N N 1.034 119.705 118.700 -0.048 0.000 2.064 88 N HA -0.246 4.494 4.740 -0.000 0.000 0.200 88 N C 1.970 177.421 175.510 -0.099 0.000 1.028 88 N CA 1.374 54.384 53.050 -0.066 0.000 0.880 88 N CB -0.935 37.512 38.487 -0.066 0.000 1.062 88 N HN 0.166 nan 8.380 nan 0.000 0.454 89 L N 0.989 122.154 121.223 -0.095 0.000 1.971 89 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 89 L C 2.047 178.777 176.870 -0.233 0.000 1.072 89 L CA 1.599 56.344 54.840 -0.157 0.000 0.758 89 L CB -0.803 41.207 42.059 -0.082 0.000 0.889 89 L HN 0.132 nan 8.230 nan 0.000 0.433 90 L N -0.167 120.963 121.223 -0.155 0.000 2.012 90 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 90 L C 2.819 179.582 176.870 -0.179 0.000 1.073 90 L CA 2.148 56.890 54.840 -0.164 0.000 0.748 90 L CB -2.277 39.737 42.059 -0.074 0.000 0.891 90 L HN 0.498 nan 8.230 nan 0.000 0.431 91 A N -0.470 122.263 122.820 -0.145 0.000 1.908 91 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 91 A C 2.277 179.776 177.584 -0.143 0.000 1.181 91 A CA 1.280 53.242 52.037 -0.125 0.000 0.627 91 A CB -0.550 18.398 19.000 -0.088 0.000 0.818 91 A HN 0.295 nan 8.150 nan 0.000 0.445 92 L N -0.795 120.301 121.223 -0.211 0.000 1.989 92 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 92 L C 2.635 179.243 176.870 -0.436 0.000 1.071 92 L CA 1.880 56.547 54.840 -0.289 0.000 0.749 92 L CB -1.460 40.382 42.059 -0.362 0.000 0.890 92 L HN 0.399 nan 8.230 nan 0.000 0.431 93 L N -0.601 120.270 121.223 -0.588 0.000 2.046 93 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 93 L C 2.465 179.310 176.870 -0.042 0.000 1.077 93 L CA 1.127 55.653 54.840 -0.524 0.000 0.747 93 L CB -0.486 41.028 42.059 -0.909 0.000 0.896 93 L HN 0.169 nan 8.230 nan 0.000 0.432 94 E N 0.060 120.268 120.200 0.013 0.000 2.265 94 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 94 E C 2.137 178.819 176.600 0.137 0.000 0.996 94 E CA 1.028 57.516 56.400 0.146 0.000 0.832 94 E CB -0.298 29.386 29.700 -0.027 0.000 0.756 94 E HN 0.387 nan 8.360 nan 0.000 0.491 95 G N -0.164 108.656 108.800 0.033 0.000 2.572 95 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 95 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 95 G C 0.424 175.338 174.900 0.025 0.000 1.133 95 G CA -0.292 44.799 45.100 -0.016 0.000 0.791 95 G HN 0.100 nan 8.290 nan 0.000 0.538 96 R N 0.009 120.561 120.500 0.087 0.000 2.583 96 R HA 0.067 4.407 4.340 -0.000 0.000 0.274 96 R C 1.331 177.735 176.300 0.173 0.000 0.998 96 R CA -0.528 55.663 56.100 0.153 0.000 1.081 96 R CB 0.685 31.099 30.300 0.191 0.000 0.940 96 R HN 0.182 nan 8.270 nan 0.000 0.413 97 L N 3.880 125.218 121.223 0.191 0.000 1.970 97 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 97 L C 1.885 178.859 176.870 0.173 0.000 1.071 97 L CA 2.380 57.317 54.840 0.162 0.000 0.751 97 L CB -0.515 41.634 42.059 0.149 0.000 0.889 97 L HN 0.810 nan 8.230 nan 0.000 0.432 98 D N -1.164 119.341 120.400 0.176 0.000 2.172 98 D HA -0.308 4.332 4.640 -0.000 0.000 0.196 98 D C 1.799 178.218 176.300 0.198 0.000 0.999 98 D CA 1.940 56.044 54.000 0.172 0.000 0.856 98 D CB -0.944 39.948 40.800 0.154 0.000 0.934 98 D HN 0.560 nan 8.370 nan 0.000 0.453 99 N N 0.261 119.085 118.700 0.207 0.000 2.080 99 N HA -0.144 4.596 4.740 -0.000 0.000 0.189 99 N C 1.833 177.526 175.510 0.305 0.000 1.036 99 N CA 2.039 55.226 53.050 0.229 0.000 0.846 99 N CB -0.218 38.421 38.487 0.253 0.000 1.015 99 N HN 0.079 nan 8.380 nan 0.000 0.423 100 V N 0.217 120.306 119.914 0.292 0.000 2.231 100 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 100 V C 2.395 178.634 176.094 0.242 0.000 1.058 100 V CA 1.851 64.341 62.300 0.317 0.000 1.022 100 V CB -0.847 31.148 31.823 0.286 0.000 0.640 100 V HN 0.232 nan 8.190 nan 0.000 0.445 101 V N -0.807 119.255 119.914 0.247 0.000 2.278 101 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 101 V C 2.214 178.413 176.094 0.175 0.000 1.062 101 V CA 2.832 65.302 62.300 0.284 0.000 1.038 101 V CB -0.859 31.134 31.823 0.283 0.000 0.646 101 V HN 0.700 nan 8.190 nan 0.000 0.447 102 Y N 1.579 121.925 120.300 0.077 0.000 2.081 102 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 102 Y C 2.661 178.528 175.900 -0.055 0.000 1.163 102 Y CA 2.016 60.127 58.100 0.018 0.000 1.135 102 Y CB -0.280 38.195 38.460 0.025 0.000 0.970 102 Y HN 0.155 nan 8.280 nan 0.000 0.498 103 R N -0.428 120.041 120.500 -0.051 0.000 2.235 103 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 103 R C 1.419 177.525 176.300 -0.324 0.000 1.059 103 R CA 1.000 56.982 56.100 -0.196 0.000 0.997 103 R CB -0.255 30.092 30.300 0.079 0.000 0.884 103 R HN 0.406 nan 8.270 nan 0.000 0.462 104 M N 0.385 119.764 119.600 -0.367 0.000 2.719 104 M HA 0.114 4.594 4.480 -0.000 0.000 0.247 104 M C 0.743 176.408 176.300 -1.057 0.000 1.287 104 M CA 0.153 55.061 55.300 -0.655 0.000 1.004 104 M CB 0.736 32.944 32.600 -0.652 0.000 1.514 104 M HN 0.474 nan 8.290 nan 0.000 0.462 105 G N 0.641 109.044 108.800 -0.661 0.000 3.078 105 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.227 105 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.227 105 G C 0.090 174.798 174.900 -0.320 0.000 1.306 105 G CA -0.084 44.715 45.100 -0.502 0.000 0.841 105 G HN 0.433 nan 8.290 nan 0.000 0.530 106 F N 2.493 122.396 119.950 -0.079 0.000 2.635 106 F HA 0.398 4.925 4.527 -0.000 0.000 0.379 106 F C 1.419 177.200 175.800 -0.032 0.000 1.094 106 F CA 0.627 58.602 58.000 -0.043 0.000 1.300 106 F CB -0.669 38.323 39.000 -0.015 0.000 1.035 106 F HN 1.664 nan 8.300 nan 0.000 0.581 107 G N 1.029 109.927 108.800 0.162 0.000 3.129 107 G HA2 0.209 4.169 3.960 -0.000 0.000 0.686 107 G HA3 0.209 4.169 3.960 -0.000 0.000 0.686 107 G C 0.467 175.408 174.900 0.068 0.000 0.989 107 G CA -0.398 44.772 45.100 0.116 0.000 0.810 107 G HN 1.209 nan 8.290 nan 0.000 0.539 108 A N 2.485 125.349 122.820 0.073 0.000 1.824 108 A HA 0.431 4.751 4.320 -0.000 0.000 0.215 108 A C 2.009 179.711 177.584 0.196 0.000 1.209 108 A CA 2.695 54.770 52.037 0.063 0.000 0.614 108 A CB -0.812 18.224 19.000 0.059 0.000 0.852 108 A HN 2.493 nan 8.150 nan 0.000 0.447 109 T N -4.026 110.675 114.554 0.245 0.000 2.927 109 T HA 0.486 4.836 4.350 -0.000 0.000 0.281 109 T C 0.821 175.679 174.700 0.264 0.000 0.998 109 T CA -0.591 61.700 62.100 0.317 0.000 1.019 109 T CB 1.379 70.335 68.868 0.146 0.000 1.061 109 T HN 0.324 nan 8.240 nan 0.000 0.518 110 R N 0.599 121.041 120.500 -0.098 0.000 2.117 110 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 110 R C 2.635 178.948 176.300 0.021 0.000 1.143 110 R CA 1.500 57.511 56.100 -0.149 0.000 0.968 110 R CB -1.033 29.018 30.300 -0.415 0.000 0.863 110 R HN 0.853 nan 8.270 nan 0.000 0.444 111 A N 1.011 123.845 122.820 0.023 0.000 1.933 111 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 111 A C 2.032 179.654 177.584 0.062 0.000 1.175 111 A CA 1.551 53.620 52.037 0.053 0.000 0.628 111 A CB -0.396 18.641 19.000 0.060 0.000 0.814 111 A HN 0.424 nan 8.150 nan 0.000 0.444 112 E N -0.194 120.052 120.200 0.078 0.000 2.072 112 E HA -0.099 4.250 4.350 -0.000 0.000 0.191 112 E C 2.099 178.742 176.600 0.070 0.000 0.985 112 E CA 0.952 57.391 56.400 0.065 0.000 0.801 112 E CB -0.252 29.498 29.700 0.083 0.000 0.750 112 E HN 0.545 nan 8.360 nan 0.000 0.452 113 A N 1.690 124.584 122.820 0.125 0.000 1.972 113 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 113 A C 2.175 179.820 177.584 0.101 0.000 1.169 113 A CA 1.354 53.476 52.037 0.141 0.000 0.635 113 A CB -0.588 18.540 19.000 0.214 0.000 0.810 113 A HN 0.193 nan 8.150 nan 0.000 0.446 114 R N -0.273 120.279 120.500 0.088 0.000 2.094 114 R HA -0.256 4.084 4.340 -0.000 0.000 0.239 114 R C 2.395 178.726 176.300 0.053 0.000 1.137 114 R CA 2.290 58.439 56.100 0.082 0.000 0.943 114 R CB -0.503 29.846 30.300 0.081 0.000 0.850 114 R HN 0.721 nan 8.270 nan 0.000 0.433 115 Q N 0.339 120.130 119.800 -0.014 0.000 2.135 115 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 115 Q C 2.317 178.225 176.000 -0.153 0.000 0.981 115 Q CA 1.573 57.271 55.803 -0.174 0.000 0.856 115 Q CB -0.096 28.453 28.738 -0.315 0.000 0.902 115 Q HN 0.449 nan 8.270 nan 0.000 0.425 116 L N -0.401 120.791 121.223 -0.052 0.000 2.131 116 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 116 L C 2.253 179.146 176.870 0.039 0.000 1.092 116 L CA 0.759 55.596 54.840 -0.006 0.000 0.759 116 L CB -0.300 41.775 42.059 0.027 0.000 0.903 116 L HN 0.183 nan 8.230 nan 0.000 0.435 117 V N -1.435 118.517 119.914 0.063 0.000 2.255 117 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 117 V C 2.590 178.748 176.094 0.108 0.000 1.038 117 V CA 1.848 64.194 62.300 0.078 0.000 1.008 117 V CB -0.505 31.374 31.823 0.093 0.000 0.645 117 V HN 0.453 nan 8.190 nan 0.000 0.449 118 S N 0.022 115.812 115.700 0.151 0.000 2.365 118 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 118 S C 1.725 176.470 174.600 0.241 0.000 1.039 118 S CA 1.846 60.168 58.200 0.203 0.000 1.033 118 S CB -0.541 62.818 63.200 0.265 0.000 0.887 118 S HN 0.749 nan 8.310 nan 0.000 0.447 119 H N 1.326 120.413 119.070 0.029 0.000 2.611 119 H HA 0.364 4.920 4.556 -0.000 0.000 0.283 119 H C 0.342 175.676 175.328 0.011 0.000 1.075 119 H CA 0.318 56.377 56.048 0.020 0.000 1.184 119 H CB -0.786 28.987 29.762 0.019 0.000 1.294 119 H HN 0.383 nan 8.280 nan 0.000 0.619 120 K N -0.627 119.840 120.400 0.112 0.000 3.653 120 K HA -0.213 4.107 4.320 -0.000 0.000 0.275 120 K C 0.513 177.135 176.600 0.037 0.000 0.962 120 K CA 0.531 56.850 56.287 0.054 0.000 0.773 120 K CB -1.209 31.310 32.500 0.032 0.000 1.463 120 K HN 0.553 nan 8.250 nan 0.000 0.450 121 A N 0.131 122.967 122.820 0.028 0.000 2.312 121 A HA 0.252 4.572 4.320 -0.000 0.000 0.215 121 A C 0.335 177.886 177.584 -0.056 0.000 1.256 121 A CA -0.152 51.879 52.037 -0.010 0.000 0.966 121 A CB 0.618 19.617 19.000 -0.003 0.000 1.053 121 A HN 0.223 nan 8.150 nan 0.000 0.510 122 I N 0.188 120.732 120.570 -0.043 0.000 2.488 122 I HA 0.518 4.688 4.170 -0.000 0.000 0.299 122 I C -0.269 175.799 176.117 -0.081 0.000 0.984 122 I CA -0.387 60.868 61.300 -0.074 0.000 1.250 122 I CB 1.109 39.089 38.000 -0.034 0.000 1.389 122 I HN 0.259 nan 8.210 nan 0.000 0.488 123 M N 5.573 125.113 119.600 -0.101 0.000 2.204 123 M HA 0.468 4.948 4.480 -0.000 0.000 0.293 123 M C -1.542 174.702 176.300 -0.092 0.000 0.994 123 M CA -0.431 54.815 55.300 -0.090 0.000 0.925 123 M CB 1.736 34.290 32.600 -0.076 0.000 1.577 123 M HN 0.260 nan 8.290 nan 0.000 0.439 124 V N 5.615 125.453 119.914 -0.126 0.000 2.384 124 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 124 V C 0.303 176.356 176.094 -0.069 0.000 1.020 124 V CA -0.536 61.683 62.300 -0.136 0.000 0.850 124 V CB 1.235 32.859 31.823 -0.333 0.000 0.987 124 V HN 1.063 nan 8.190 nan 0.000 0.436 125 N N 3.415 122.102 118.700 -0.021 0.000 2.713 125 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 125 N C 0.938 176.450 175.510 0.003 0.000 1.117 125 N CA 1.968 55.023 53.050 0.007 0.000 0.770 125 N CB -1.012 37.489 38.487 0.023 0.000 1.137 125 N HN 1.566 nan 8.380 nan 0.000 0.566 126 G N -1.570 107.223 108.800 -0.011 0.000 2.131 126 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.201 126 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.201 126 G C -0.115 174.777 174.900 -0.014 0.000 1.000 126 G CA 0.139 45.233 45.100 -0.011 0.000 0.680 126 G HN 0.515 nan 8.290 nan 0.000 0.514 127 R N -0.876 119.609 120.500 -0.026 0.000 2.604 127 R HA 0.587 4.927 4.340 -0.000 0.000 0.281 127 R C -0.037 176.238 176.300 -0.041 0.000 1.020 127 R CA -0.537 55.550 56.100 -0.022 0.000 0.899 127 R CB 2.523 32.821 30.300 -0.003 0.000 1.205 127 R HN 0.470 nan 8.270 nan 0.000 0.450 128 V N 4.170 124.068 119.914 -0.028 0.000 2.655 128 V HA 0.334 4.454 4.120 -0.000 0.000 0.300 128 V C -0.648 175.430 176.094 -0.026 0.000 1.044 128 V CA 0.344 62.626 62.300 -0.030 0.000 1.095 128 V CB 1.051 32.866 31.823 -0.013 0.000 0.952 128 V HN 0.478 nan 8.190 nan 0.000 0.485 129 V N 6.984 126.874 119.914 -0.040 0.000 2.709 129 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 129 V C 0.065 176.173 176.094 0.023 0.000 1.062 129 V CA -0.463 61.825 62.300 -0.021 0.000 0.901 129 V CB 2.107 33.837 31.823 -0.155 0.000 1.003 129 V HN 0.972 nan 8.190 nan 0.000 0.425 130 N N 2.770 121.511 118.700 0.068 0.000 2.241 130 N HA 0.233 4.973 4.740 -0.000 0.000 0.238 130 N C -0.452 175.124 175.510 0.109 0.000 1.244 130 N CA -0.142 52.958 53.050 0.084 0.000 0.880 130 N CB 0.864 39.395 38.487 0.073 0.000 1.179 130 N HN 0.578 nan 8.380 nan 0.000 0.513 131 I N 1.646 122.302 120.570 0.143 0.000 2.313 131 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 131 I C 1.448 177.676 176.117 0.185 0.000 1.091 131 I CA -0.480 60.920 61.300 0.166 0.000 1.216 131 I CB 1.284 39.408 38.000 0.206 0.000 1.434 131 I HN 0.065 nan 8.210 nan 0.000 0.487 132 A N 3.828 126.740 122.820 0.152 0.000 2.042 132 A HA -0.211 4.109 4.320 -0.000 0.000 0.222 132 A C 2.185 179.880 177.584 0.186 0.000 1.167 132 A CA 2.239 54.371 52.037 0.158 0.000 0.649 132 A CB -0.417 18.668 19.000 0.142 0.000 0.809 132 A HN 0.716 nan 8.150 nan 0.000 0.457 133 S N -2.469 113.340 115.700 0.181 0.000 2.605 133 S HA 0.146 4.616 4.470 -0.000 0.000 0.217 133 S C 0.326 175.038 174.600 0.186 0.000 0.958 133 S CA -0.539 57.775 58.200 0.191 0.000 0.919 133 S CB -0.723 62.564 63.200 0.144 0.000 0.780 133 S HN 0.465 nan 8.310 nan 0.000 0.507 134 Y N 2.717 123.061 120.300 0.073 0.000 2.717 134 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 134 Y C 0.563 176.480 175.900 0.029 0.000 1.217 134 Y CA -0.084 58.042 58.100 0.044 0.000 1.506 134 Y CB 0.400 38.881 38.460 0.035 0.000 1.268 134 Y HN 0.196 nan 8.280 nan 0.000 0.561 135 Q N 4.901 124.689 119.800 -0.019 0.000 2.361 135 Q HA 0.296 4.636 4.340 -0.000 0.000 0.250 135 Q C -1.232 174.849 176.000 0.134 0.000 1.023 135 Q CA -0.338 55.486 55.803 0.034 0.000 0.915 135 Q CB 0.661 29.357 28.738 -0.069 0.000 1.238 135 Q HN 0.593 nan 8.270 nan 0.000 0.451 136 V N 4.413 124.351 119.914 0.039 0.000 2.326 136 V HA 0.143 4.263 4.120 -0.000 0.000 0.249 136 V C 0.143 175.934 176.094 -0.506 0.000 1.114 136 V CA -0.176 62.022 62.300 -0.170 0.000 1.028 136 V CB -0.127 31.487 31.823 -0.350 0.000 1.170 136 V HN 0.800 nan 8.190 nan 0.000 0.494 137 S N 7.968 123.556 115.700 -0.185 0.000 2.598 137 S HA 0.231 4.701 4.470 -0.000 0.000 0.256 137 S C -1.891 172.692 174.600 -0.028 0.000 1.350 137 S CA -0.587 57.549 58.200 -0.107 0.000 0.984 137 S CB 0.190 63.399 63.200 0.016 0.000 0.930 137 S HN 0.640 nan 8.310 nan 0.000 0.577 138 P HA 0.140 nan 4.420 nan 0.000 0.273 138 P C 0.025 177.508 177.300 0.306 0.000 1.250 138 P CA -0.155 63.246 63.100 0.503 0.000 0.793 138 P CB 0.247 32.143 31.700 0.327 0.000 1.011 139 N N -2.428 116.444 118.700 0.287 0.000 2.946 139 N HA -0.147 4.593 4.740 -0.000 0.000 0.228 139 N C 0.057 175.671 175.510 0.175 0.000 0.873 139 N CA 1.383 54.541 53.050 0.181 0.000 1.029 139 N CB -1.500 37.062 38.487 0.125 0.000 1.047 139 N HN 0.554 nan 8.380 nan 0.000 0.612 140 D N 0.761 121.286 120.400 0.207 0.000 2.364 140 D HA 0.183 4.823 4.640 -0.000 0.000 0.236 140 D C 0.482 176.877 176.300 0.159 0.000 1.221 140 D CA 0.474 54.563 54.000 0.148 0.000 0.891 140 D CB 0.931 41.790 40.800 0.098 0.000 1.190 140 D HN -0.042 nan 8.370 nan 0.000 0.449 141 V N 1.110 121.086 119.914 0.104 0.000 2.398 141 V HA 0.211 4.331 4.120 -0.000 0.000 0.282 141 V C 0.075 176.216 176.094 0.078 0.000 1.014 141 V CA -0.930 61.430 62.300 0.100 0.000 0.838 141 V CB 1.501 33.366 31.823 0.071 0.000 1.018 141 V HN 0.188 nan 8.190 nan 0.000 0.432 142 V N 4.093 124.082 119.914 0.124 0.000 2.465 142 V HA 0.787 4.907 4.120 -0.000 0.000 0.279 142 V C 0.517 176.689 176.094 0.131 0.000 1.045 142 V CA 0.107 62.478 62.300 0.119 0.000 0.938 142 V CB 1.338 33.283 31.823 0.204 0.000 0.986 142 V HN 1.081 nan 8.190 nan 0.000 0.467 143 S N 4.648 120.337 115.700 -0.019 0.000 2.638 143 S HA 0.752 5.222 4.470 -0.000 0.000 0.274 143 S C -1.002 173.398 174.600 -0.334 0.000 1.157 143 S CA -0.941 57.160 58.200 -0.165 0.000 0.826 143 S CB 1.734 64.885 63.200 -0.081 0.000 1.139 143 S HN 0.422 nan 8.310 nan 0.000 0.474 144 I N 1.538 121.834 120.570 -0.456 0.000 2.359 144 I HA 0.399 4.569 4.170 -0.000 0.000 0.294 144 I C 0.683 176.680 176.117 -0.201 0.000 0.987 144 I CA -0.868 60.201 61.300 -0.385 0.000 1.225 144 I CB 1.149 38.859 38.000 -0.484 0.000 1.366 144 I HN 0.527 nan 8.210 nan 0.000 0.466 145 R N 4.237 124.653 120.500 -0.139 0.000 2.480 145 R HA -0.057 4.283 4.340 -0.000 0.000 0.303 145 R C 0.909 177.164 176.300 -0.075 0.000 0.985 145 R CA -0.015 56.035 56.100 -0.085 0.000 1.051 145 R CB 0.623 30.889 30.300 -0.057 0.000 0.935 145 R HN 0.619 nan 8.270 nan 0.000 0.410 146 E N 3.597 123.761 120.200 -0.061 0.000 2.267 146 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 146 E C 1.319 177.898 176.600 -0.034 0.000 0.998 146 E CA 1.578 57.949 56.400 -0.047 0.000 0.830 146 E CB -0.261 29.418 29.700 -0.036 0.000 0.751 146 E HN 0.577 nan 8.360 nan 0.000 0.491 147 K N 0.884 121.267 120.400 -0.029 0.000 2.360 147 K HA 0.030 4.350 4.320 -0.000 0.000 0.201 147 K C 1.114 177.704 176.600 -0.017 0.000 1.046 147 K CA 1.509 57.785 56.287 -0.019 0.000 0.945 147 K CB 0.104 32.596 32.500 -0.014 0.000 0.750 147 K HN 0.154 nan 8.250 nan 0.000 0.464 148 A N 0.820 123.624 122.820 -0.026 0.000 2.515 148 A HA 0.175 4.495 4.320 -0.000 0.000 0.253 148 A C 0.902 178.464 177.584 -0.038 0.000 0.863 148 A CA -0.348 51.675 52.037 -0.022 0.000 1.124 148 A CB -0.032 18.961 19.000 -0.012 0.000 1.214 148 A HN 0.378 nan 8.150 nan 0.000 0.470 149 K N -0.459 119.910 120.400 -0.051 0.000 2.365 149 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 149 K C 1.082 177.657 176.600 -0.042 0.000 1.042 149 K CA 1.139 57.382 56.287 -0.072 0.000 0.987 149 K CB -0.035 32.410 32.500 -0.091 0.000 0.779 149 K HN 0.025 nan 8.250 nan 0.000 0.484 150 K N 2.069 122.453 120.400 -0.026 0.000 2.551 150 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 150 K C -0.221 176.374 176.600 -0.008 0.000 1.033 150 K CA -0.117 56.162 56.287 -0.014 0.000 1.187 150 K CB -0.205 32.289 32.500 -0.011 0.000 0.900 150 K HN 0.317 nan 8.250 nan 0.000 0.499 151 Q N -0.880 118.914 119.800 -0.010 0.000 2.492 151 Q HA 0.034 4.374 4.340 -0.000 0.000 0.238 151 Q C 0.860 176.862 176.000 0.003 0.000 1.045 151 Q CA 0.326 56.127 55.803 -0.003 0.000 0.934 151 Q CB 1.085 29.820 28.738 -0.006 0.000 1.276 151 Q HN 0.226 nan 8.270 nan 0.000 0.521 152 S N 0.521 116.224 115.700 0.006 0.000 2.336 152 S HA -0.136 4.334 4.470 -0.000 0.000 0.216 152 S C 1.762 176.369 174.600 0.012 0.000 1.032 152 S CA 1.258 59.462 58.200 0.008 0.000 0.973 152 S CB -0.150 63.054 63.200 0.007 0.000 0.888 152 S HN 0.702 nan 8.310 nan 0.000 0.455 153 R N 1.541 122.048 120.500 0.013 0.000 2.134 153 R HA -0.140 4.200 4.340 -0.000 0.000 0.248 153 R C 2.047 178.365 176.300 0.029 0.000 1.143 153 R CA 2.198 58.309 56.100 0.018 0.000 0.957 153 R CB -1.781 28.528 30.300 0.015 0.000 0.867 153 R HN 0.441 nan 8.270 nan 0.000 0.441 154 V N 1.087 121.022 119.914 0.034 0.000 2.214 154 V HA -0.334 3.786 4.120 -0.000 0.000 0.245 154 V C 2.496 178.632 176.094 0.069 0.000 1.047 154 V CA 2.111 64.450 62.300 0.066 0.000 0.998 154 V CB -1.128 30.722 31.823 0.045 0.000 0.633 154 V HN 0.576 nan 8.190 nan 0.000 0.446 155 K N 2.441 122.868 120.400 0.046 0.000 2.044 155 K HA -0.163 4.156 4.320 -0.000 0.000 0.210 155 K C 2.328 178.938 176.600 0.016 0.000 1.049 155 K CA 2.118 58.425 56.287 0.034 0.000 0.927 155 K CB -1.142 31.370 32.500 0.020 0.000 0.713 155 K HN 0.539 nan 8.250 nan 0.000 0.443 156 A N 1.923 124.749 122.820 0.011 0.000 1.948 156 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 156 A C 2.539 180.117 177.584 -0.009 0.000 1.177 156 A CA 2.188 54.225 52.037 0.001 0.000 0.636 156 A CB -0.849 18.154 19.000 0.004 0.000 0.815 156 A HN 0.563 nan 8.150 nan 0.000 0.449 157 A N -0.296 122.523 122.820 -0.002 0.000 1.855 157 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 157 A C 2.050 179.594 177.584 -0.065 0.000 1.191 157 A CA 1.459 53.481 52.037 -0.025 0.000 0.613 157 A CB -0.718 18.282 19.000 -0.000 0.000 0.829 157 A HN 0.471 nan 8.150 nan 0.000 0.442 158 L N -0.074 121.122 121.223 -0.044 0.000 2.351 158 L HA -0.252 4.088 4.340 -0.000 0.000 0.220 158 L C 2.398 179.216 176.870 -0.086 0.000 1.127 158 L CA 1.329 56.121 54.840 -0.080 0.000 0.786 158 L CB -0.538 41.507 42.059 -0.023 0.000 0.914 158 L HN 0.507 nan 8.230 nan 0.000 0.443 159 E N 0.285 120.448 120.200 -0.062 0.000 1.997 159 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 159 E C 2.101 178.653 176.600 -0.079 0.000 0.990 159 E CA 1.292 57.656 56.400 -0.059 0.000 0.845 159 E CB -0.311 29.365 29.700 -0.039 0.000 0.795 159 E HN 0.345 nan 8.360 nan 0.000 0.479 160 L N -0.008 121.170 121.223 -0.075 0.000 2.263 160 L HA -0.076 4.263 4.340 -0.000 0.000 0.216 160 L C 2.147 178.939 176.870 -0.131 0.000 1.111 160 L CA 1.813 56.601 54.840 -0.086 0.000 0.773 160 L CB -1.890 40.127 42.059 -0.069 0.000 0.906 160 L HN 0.027 nan 8.230 nan 0.000 0.439 161 A N 0.106 122.829 122.820 -0.162 0.000 1.930 161 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 161 A C 2.336 179.799 177.584 -0.201 0.000 1.175 161 A CA 1.308 53.206 52.037 -0.232 0.000 0.627 161 A CB -0.430 18.404 19.000 -0.277 0.000 0.815 161 A HN 0.477 nan 8.150 nan 0.000 0.443 162 E N -0.339 119.768 120.200 -0.154 0.000 2.158 162 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 162 E C 2.068 178.601 176.600 -0.112 0.000 0.982 162 E CA 0.739 57.060 56.400 -0.132 0.000 0.823 162 E CB -0.143 29.495 29.700 -0.103 0.000 0.766 162 E HN 0.737 nan 8.360 nan 0.000 0.468 163 Q N 0.105 119.844 119.800 -0.102 0.000 2.046 163 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 163 Q C 0.778 176.723 176.000 -0.093 0.000 0.975 163 Q CA 0.828 56.581 55.803 -0.083 0.000 0.836 163 Q CB 0.177 28.874 28.738 -0.069 0.000 0.896 163 Q HN -0.056 nan 8.270 nan 0.000 0.428 164 R N 1.169 121.597 120.500 -0.119 0.000 2.738 164 R HA 0.025 4.365 4.340 -0.000 0.000 0.275 164 R C -0.060 176.156 176.300 -0.140 0.000 1.121 164 R CA -0.126 55.894 56.100 -0.133 0.000 1.207 164 R CB 0.196 30.385 30.300 -0.185 0.000 1.141 164 R HN 0.060 nan 8.270 nan 0.000 0.571 165 E N 0.888 121.010 120.200 -0.130 0.000 2.485 165 E HA -0.083 4.267 4.350 -0.000 0.000 0.266 165 E C -0.821 175.678 176.600 -0.168 0.000 1.137 165 E CA 0.938 57.265 56.400 -0.121 0.000 1.010 165 E CB 0.445 30.093 29.700 -0.085 0.000 0.986 165 E HN 0.294 nan 8.360 nan 0.000 0.460 166 K N 2.241 122.537 120.400 -0.174 0.000 2.378 166 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 166 K C -2.356 174.057 176.600 -0.312 0.000 0.931 166 K CA -2.143 54.000 56.287 -0.240 0.000 0.794 166 K CB 1.573 33.947 32.500 -0.209 0.000 1.181 166 K HN 0.509 nan 8.250 nan 0.000 0.425 167 P HA 0.063 nan 4.420 nan 0.000 0.277 167 P C 0.017 176.897 177.300 -0.700 0.000 1.240 167 P CA -0.201 62.358 63.100 -0.901 0.000 0.798 167 P CB 1.192 31.950 31.700 -1.571 0.000 0.979 168 T N -3.148 111.067 114.554 -0.565 0.000 3.129 168 T HA 0.160 4.510 4.350 -0.000 0.000 0.267 168 T C 0.347 174.958 174.700 -0.149 0.000 1.018 168 T CA -0.402 61.543 62.100 -0.258 0.000 0.903 168 T CB -0.775 68.046 68.868 -0.077 0.000 1.067 168 T HN 0.607 nan 8.240 nan 0.000 0.549 169 W N 2.382 123.599 121.300 -0.140 0.000 3.102 169 W HA 0.698 5.358 4.660 -0.000 0.000 0.401 169 W C -0.866 175.450 176.519 -0.338 0.000 1.070 169 W CA -1.442 55.768 57.345 -0.225 0.000 1.921 169 W CB -0.426 28.887 29.460 -0.245 0.000 1.118 169 W HN 0.203 nan 8.180 nan 0.000 0.647 170 L N -1.999 119.001 121.223 -0.372 0.000 2.724 170 L HA 0.562 4.902 4.340 -0.000 0.000 0.258 170 L C -1.018 175.718 176.870 -0.224 0.000 0.967 170 L CA -2.124 52.555 54.840 -0.268 0.000 0.891 170 L CB 1.082 42.994 42.059 -0.246 0.000 1.456 170 L HN -0.059 nan 8.230 nan 0.000 0.416 171 E N 0.754 120.882 120.200 -0.119 0.000 2.171 171 E HA 0.748 5.098 4.350 -0.000 0.000 0.271 171 E C -1.355 175.203 176.600 -0.070 0.000 0.916 171 E CA -1.040 55.301 56.400 -0.098 0.000 0.774 171 E CB 3.064 32.731 29.700 -0.055 0.000 1.128 171 E HN 0.563 nan 8.360 nan 0.000 0.403 172 V N 3.035 122.891 119.914 -0.097 0.000 2.588 172 V HA 0.242 4.362 4.120 -0.000 0.000 0.304 172 V C -1.328 174.738 176.094 -0.047 0.000 1.042 172 V CA -0.617 61.636 62.300 -0.078 0.000 0.877 172 V CB 1.925 33.630 31.823 -0.197 0.000 0.996 172 V HN 0.733 nan 8.190 nan 0.000 0.425 173 D N 5.673 126.083 120.400 0.017 0.000 2.499 173 D HA 0.366 5.006 4.640 -0.000 0.000 0.225 173 D C 1.038 177.369 176.300 0.052 0.000 1.124 173 D CA 0.327 54.340 54.000 0.022 0.000 0.938 173 D CB 1.645 42.465 40.800 0.033 0.000 1.014 173 D HN 0.768 nan 8.370 nan 0.000 0.517 174 A N 3.160 125.988 122.820 0.014 0.000 2.042 174 A HA -0.153 4.167 4.320 -0.000 0.000 0.222 174 A C 1.923 179.540 177.584 0.054 0.000 1.167 174 A CA 1.949 54.006 52.037 0.034 0.000 0.649 174 A CB -0.539 18.449 19.000 -0.020 0.000 0.809 174 A HN 0.592 nan 8.150 nan 0.000 0.457 175 G N 0.476 109.295 108.800 0.032 0.000 2.637 175 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 175 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 175 G C 0.968 175.888 174.900 0.033 0.000 1.289 175 G CA 0.969 46.084 45.100 0.025 0.000 0.816 175 G HN 0.641 nan 8.290 nan 0.000 0.580 176 K N 1.293 121.713 120.400 0.033 0.000 3.173 176 K HA 0.385 4.705 4.320 -0.000 0.000 0.255 176 K C 0.301 176.920 176.600 0.031 0.000 1.235 176 K CA -0.361 55.939 56.287 0.022 0.000 1.250 176 K CB -0.100 32.407 32.500 0.012 0.000 1.382 176 K HN 0.150 nan 8.250 nan 0.000 0.421 177 M N 0.074 119.717 119.600 0.072 0.000 2.140 177 M HA -0.233 4.247 4.480 -0.000 0.000 0.191 177 M C -0.826 175.541 176.300 0.112 0.000 0.454 177 M CA 1.205 56.566 55.300 0.102 0.000 0.403 177 M CB -2.137 30.372 32.600 -0.151 0.000 1.031 177 M HN 0.383 nan 8.290 nan 0.000 0.937 178 E N 0.363 120.690 120.200 0.211 0.000 2.254 178 E HA 0.880 5.230 4.350 -0.000 0.000 0.258 178 E C 0.764 177.538 176.600 0.291 0.000 1.033 178 E CA -0.067 56.443 56.400 0.183 0.000 0.893 178 E CB 2.025 31.781 29.700 0.094 0.000 1.204 178 E HN 0.529 nan 8.360 nan 0.000 0.425 179 G N 0.296 109.217 108.800 0.202 0.000 2.378 179 G HA2 0.269 4.229 3.960 -0.000 0.000 0.306 179 G HA3 0.269 4.229 3.960 -0.000 0.000 0.306 179 G C -1.156 173.833 174.900 0.148 0.000 1.413 179 G CA -0.565 44.639 45.100 0.173 0.000 1.123 179 G HN 0.246 nan 8.290 nan 0.000 0.587 180 T N 2.225 116.843 114.554 0.107 0.000 2.772 180 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 180 T C -0.343 174.453 174.700 0.160 0.000 0.994 180 T CA -0.346 61.831 62.100 0.128 0.000 0.951 180 T CB 1.149 70.064 68.868 0.079 0.000 0.933 180 T HN 0.425 nan 8.240 nan 0.000 0.447 181 F N 4.570 124.575 119.950 0.092 0.000 2.662 181 F HA 0.191 4.718 4.527 -0.000 0.000 0.343 181 F C 1.600 177.477 175.800 0.128 0.000 1.302 181 F CA -0.246 57.835 58.000 0.135 0.000 1.142 181 F CB -0.209 38.880 39.000 0.148 0.000 1.524 181 F HN 0.572 nan 8.300 nan 0.000 0.668 182 K N 2.138 122.491 120.400 -0.078 0.000 2.049 182 K HA -0.246 4.074 4.320 -0.000 0.000 0.219 182 K C 0.191 176.761 176.600 -0.051 0.000 1.056 182 K CA 2.186 58.441 56.287 -0.054 0.000 0.946 182 K CB 0.092 32.545 32.500 -0.078 0.000 0.723 182 K HN 0.618 nan 8.250 nan 0.000 0.453 183 R N -1.828 118.531 120.500 -0.235 0.000 2.829 183 R HA 0.248 4.588 4.340 -0.000 0.000 0.283 183 R C -1.547 174.618 176.300 -0.226 0.000 1.013 183 R CA -1.026 55.014 56.100 -0.099 0.000 0.848 183 R CB 0.093 30.399 30.300 0.009 0.000 1.291 183 R HN -0.277 nan 8.270 nan 0.000 0.496 184 K N 2.030 122.457 120.400 0.045 0.000 2.524 184 K HA 0.112 4.432 4.320 -0.000 0.000 0.279 184 K C -1.940 174.557 176.600 -0.172 0.000 0.993 184 K CA -0.871 55.428 56.287 0.020 0.000 1.030 184 K CB 0.024 32.560 32.500 0.059 0.000 0.891 184 K HN 0.544 nan 8.250 nan 0.000 0.488 185 P HA 0.064 nan 4.420 nan 0.000 0.276 185 P C -0.086 177.051 177.300 -0.271 0.000 1.264 185 P CA -0.120 62.607 63.100 -0.623 0.000 0.769 185 P CB 0.730 31.469 31.700 -1.601 0.000 0.840 186 E N 3.001 123.146 120.200 -0.091 0.000 2.383 186 E HA -0.002 4.348 4.350 -0.000 0.000 0.264 186 E C 1.321 177.900 176.600 -0.036 0.000 1.050 186 E CA -0.152 56.224 56.400 -0.040 0.000 0.896 186 E CB 0.852 30.558 29.700 0.010 0.000 0.982 186 E HN 0.315 nan 8.360 nan 0.000 0.424 187 R N 1.883 122.366 120.500 -0.028 0.000 2.117 187 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 187 R C 1.988 178.298 176.300 0.016 0.000 1.143 187 R CA 2.109 58.201 56.100 -0.013 0.000 0.968 187 R CB -0.302 29.993 30.300 -0.009 0.000 0.863 187 R HN 0.383 nan 8.270 nan 0.000 0.444 188 S N 0.151 115.864 115.700 0.022 0.000 2.387 188 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 188 S C 1.112 175.748 174.600 0.060 0.000 1.035 188 S CA 1.872 60.093 58.200 0.035 0.000 1.014 188 S CB -0.321 62.898 63.200 0.032 0.000 0.836 188 S HN 0.795 nan 8.310 nan 0.000 0.466 189 D N -0.520 119.932 120.400 0.087 0.000 2.423 189 D HA 0.134 4.774 4.640 -0.000 0.000 0.212 189 D C 1.542 177.961 176.300 0.200 0.000 1.060 189 D CA -0.045 54.047 54.000 0.152 0.000 0.872 189 D CB -0.405 40.525 40.800 0.216 0.000 1.012 189 D HN 0.294 nan 8.370 nan 0.000 0.503 190 L N 1.025 122.309 121.223 0.102 0.000 2.418 190 L HA 0.144 4.484 4.340 -0.000 0.000 0.218 190 L C 0.283 177.202 176.870 0.083 0.000 1.125 190 L CA 0.087 54.956 54.840 0.049 0.000 0.835 190 L CB -0.199 41.781 42.059 -0.133 0.000 0.953 190 L HN 0.067 nan 8.230 nan 0.000 0.454 191 S N 0.117 115.860 115.700 0.070 0.000 2.555 191 S HA 0.332 4.802 4.470 -0.000 0.000 0.264 191 S C 0.145 174.798 174.600 0.088 0.000 1.378 191 S CA -0.032 58.207 58.200 0.066 0.000 0.996 191 S CB 0.958 64.189 63.200 0.051 0.000 0.869 191 S HN 0.457 nan 8.310 nan 0.000 0.546 192 A N 0.500 123.365 122.820 0.074 0.000 4.047 192 A HA 0.534 4.854 4.320 -0.000 0.000 0.273 192 A C -1.040 176.576 177.584 0.054 0.000 1.016 192 A CA -0.328 51.756 52.037 0.078 0.000 0.565 192 A CB -0.583 18.477 19.000 0.100 0.000 1.701 192 A HN 0.653 nan 8.150 nan 0.000 0.814 193 D N 0.458 120.885 120.400 0.044 0.000 2.319 193 D HA 0.229 4.869 4.640 -0.000 0.000 0.230 193 D C 0.263 176.579 176.300 0.026 0.000 1.094 193 D CA 0.231 54.248 54.000 0.027 0.000 0.856 193 D CB 0.213 41.020 40.800 0.011 0.000 0.915 193 D HN 0.440 nan 8.370 nan 0.000 0.517 194 I N 1.478 122.072 120.570 0.040 0.000 2.337 194 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 194 I C -0.935 175.221 176.117 0.064 0.000 1.046 194 I CA -0.746 60.580 61.300 0.044 0.000 1.324 194 I CB 0.415 38.451 38.000 0.060 0.000 1.409 194 I HN -0.129 nan 8.210 nan 0.000 0.494 195 N N 7.384 126.131 118.700 0.079 0.000 3.105 195 N HA 0.059 4.799 4.740 -0.000 0.000 0.256 195 N C 0.948 176.574 175.510 0.193 0.000 1.174 195 N CA -0.653 52.504 53.050 0.178 0.000 1.030 195 N CB 0.612 39.244 38.487 0.242 0.000 1.305 195 N HN 0.576 nan 8.380 nan 0.000 0.509 196 E N 1.988 122.281 120.200 0.154 0.000 2.086 196 E HA -0.396 3.954 4.350 -0.000 0.000 0.200 196 E C 1.369 178.038 176.600 0.116 0.000 1.012 196 E CA 1.789 58.258 56.400 0.115 0.000 0.812 196 E CB -0.828 28.932 29.700 0.100 0.000 0.743 196 E HN 0.777 nan 8.360 nan 0.000 0.453 197 H N 2.065 121.148 119.070 0.022 0.000 2.437 197 H HA -0.147 4.409 4.556 -0.000 0.000 0.296 197 H C 2.293 177.627 175.328 0.010 0.000 1.121 197 H CA 1.727 57.791 56.048 0.027 0.000 1.255 197 H CB -1.009 28.765 29.762 0.020 0.000 1.366 197 H HN 0.240 nan 8.280 nan 0.000 0.512 198 L N 0.510 121.302 121.223 -0.720 0.000 2.017 198 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 198 L C 3.065 179.760 176.870 -0.293 0.000 1.073 198 L CA 1.788 56.286 54.840 -0.569 0.000 0.745 198 L CB -0.480 41.315 42.059 -0.441 0.000 0.894 198 L HN 0.361 nan 8.230 nan 0.000 0.432 199 I N -0.944 119.498 120.570 -0.214 0.000 2.353 199 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 199 I C 2.339 178.311 176.117 -0.241 0.000 1.119 199 I CA 1.420 62.571 61.300 -0.249 0.000 1.417 199 I CB -0.465 37.446 38.000 -0.148 0.000 1.078 199 I HN 0.044 nan 8.210 nan 0.000 0.421 200 V N -0.750 119.145 119.914 -0.031 0.000 3.026 200 V HA -0.134 3.986 4.120 -0.000 0.000 0.265 200 V C 1.954 178.093 176.094 0.077 0.000 1.121 200 V CA 1.924 64.320 62.300 0.159 0.000 1.142 200 V CB -1.138 30.853 31.823 0.279 0.000 0.730 200 V HN 0.635 nan 8.190 nan 0.000 0.503 201 E N 0.323 120.497 120.200 -0.043 0.000 2.099 201 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 201 E C 1.986 178.546 176.600 -0.066 0.000 0.962 201 E CA 0.906 57.290 56.400 -0.027 0.000 0.826 201 E CB -0.271 29.397 29.700 -0.054 0.000 0.788 201 E HN 0.503 nan 8.360 nan 0.000 0.461 202 L N 0.804 121.930 121.223 -0.161 0.000 2.197 202 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 202 L C 1.135 177.951 176.870 -0.088 0.000 1.095 202 L CA 1.751 56.498 54.840 -0.155 0.000 0.764 202 L CB -0.557 41.317 42.059 -0.309 0.000 0.897 202 L HN 0.200 nan 8.230 nan 0.000 0.436 203 Y N -1.151 119.020 120.300 -0.215 0.000 2.740 203 Y HA 0.116 4.666 4.550 -0.000 0.000 0.356 203 Y C 1.408 177.208 175.900 -0.166 0.000 1.101 203 Y CA -0.158 57.746 58.100 -0.327 0.000 1.477 203 Y CB 0.058 37.947 38.460 -0.952 0.000 1.296 203 Y HN 0.216 nan 8.280 nan 0.000 0.507 204 S N -1.576 114.172 115.700 0.081 0.000 2.615 204 S HA 0.030 4.500 4.470 -0.000 0.000 0.277 204 S C 0.616 175.251 174.600 0.058 0.000 1.068 204 S CA -0.524 57.725 58.200 0.082 0.000 1.315 204 S CB 0.571 63.825 63.200 0.091 0.000 1.193 204 S HN 0.294 nan 8.310 nan 0.000 0.656 205 K N 0.000 120.432 120.400 0.053 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.308 56.287 0.036 0.000 0.838 205 K CB 0.000 32.529 32.500 0.049 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543