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 1l0l_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 2 H N 1.399 120.472 119.070 0.005 0.000 2.546 2 H HA 0.117 4.673 4.556 -0.000 0.000 0.277 2 H C 1.603 176.935 175.328 0.007 0.000 1.004 2 H CA 1.675 57.726 56.048 0.006 0.000 1.231 2 H CB -0.898 28.867 29.762 0.005 0.000 1.382 2 H HN 0.526 nan 8.280 nan 0.000 0.580 3 T N -1.778 112.488 114.554 -0.480 0.000 3.148 3 T HA -0.042 4.308 4.350 -0.000 0.000 0.253 3 T C 0.699 175.322 174.700 -0.129 0.000 1.134 3 T CA 0.380 62.287 62.100 -0.321 0.000 1.051 3 T CB -0.098 68.572 68.868 -0.331 0.000 0.959 3 T HN 0.130 nan 8.240 nan 0.000 0.525 4 D N 0.284 120.636 120.400 -0.080 0.000 2.319 4 D HA 0.293 4.933 4.640 -0.000 0.000 0.230 4 D C 1.185 177.479 176.300 -0.010 0.000 1.094 4 D CA -0.173 53.807 54.000 -0.034 0.000 0.856 4 D CB 0.034 40.823 40.800 -0.018 0.000 0.915 4 D HN 0.346 nan 8.370 nan 0.000 0.517 5 I N 0.829 121.397 120.570 -0.004 0.000 2.102 5 I HA -0.102 4.068 4.170 -0.000 0.000 0.228 5 I C 0.518 176.648 176.117 0.022 0.000 1.057 5 I CA 0.875 62.188 61.300 0.022 0.000 1.334 5 I CB 0.002 38.029 38.000 0.045 0.000 1.096 5 I HN -0.095 nan 8.210 nan 0.000 0.396 6 K N -0.306 120.110 120.400 0.026 0.000 6.806 6 K HA -0.112 4.208 4.320 -0.000 0.000 0.764 6 K C -1.037 175.595 176.600 0.052 0.000 2.469 6 K CA -0.215 56.092 56.287 0.033 0.000 1.793 6 K CB -0.377 32.137 32.500 0.024 0.000 2.301 6 K HN 0.083 nan 8.250 nan 0.000 0.246 7 V N 6.318 126.274 119.914 0.070 0.000 2.521 7 V HA 0.178 4.298 4.120 -0.000 0.000 0.286 7 V C -1.391 174.786 176.094 0.139 0.000 1.034 7 V CA -0.850 61.519 62.300 0.115 0.000 1.045 7 V CB 0.733 32.626 31.823 0.117 0.000 0.974 7 V HN 0.674 nan 8.190 nan 0.000 0.480 8 P HA 0.167 nan 4.420 nan 0.000 0.272 8 P C -0.696 176.658 177.300 0.089 0.000 1.240 8 P CA -0.525 62.608 63.100 0.055 0.000 0.791 8 P CB 0.343 32.016 31.700 -0.044 0.000 0.978 9 D N -0.102 120.305 120.400 0.012 0.000 2.383 9 D HA 0.058 4.697 4.640 -0.000 0.000 0.252 9 D C -0.424 175.856 176.300 -0.033 0.000 1.166 9 D CA 0.255 54.288 54.000 0.055 0.000 0.879 9 D CB -0.074 40.741 40.800 0.025 0.000 1.164 9 D HN 0.171 nan 8.370 nan 0.000 0.462 10 F N 1.802 121.806 119.950 0.089 0.000 2.653 10 F HA 0.133 4.660 4.527 -0.000 0.000 0.304 10 F C 2.277 178.169 175.800 0.153 0.000 1.092 10 F CA -0.257 57.838 58.000 0.159 0.000 1.279 10 F CB 0.178 39.237 39.000 0.099 0.000 1.044 10 F HN 0.322 nan 8.300 nan 0.000 0.564 11 S N 0.411 116.232 115.700 0.202 0.000 2.389 11 S HA -0.287 4.183 4.470 -0.000 0.000 0.231 11 S C 1.385 176.022 174.600 0.061 0.000 1.052 11 S CA 2.155 60.421 58.200 0.110 0.000 1.053 11 S CB -0.519 62.712 63.200 0.052 0.000 0.886 11 S HN 0.628 nan 8.310 nan 0.000 0.456 12 D N -1.117 119.277 120.400 -0.009 0.000 2.413 12 D HA 0.054 4.694 4.640 -0.000 0.000 0.237 12 D C 0.354 176.445 176.300 -0.349 0.000 1.171 12 D CA 0.138 54.030 54.000 -0.180 0.000 0.839 12 D CB -0.286 40.371 40.800 -0.238 0.000 0.950 12 D HN 0.451 nan 8.370 nan 0.000 0.499 13 Y N -0.680 119.664 120.300 0.074 0.000 2.437 13 Y HA 0.329 4.879 4.550 -0.000 0.000 0.266 13 Y C 0.870 176.823 175.900 0.088 0.000 1.077 13 Y CA -0.736 57.422 58.100 0.097 0.000 1.235 13 Y CB 0.346 38.917 38.460 0.184 0.000 1.303 13 Y HN -0.195 nan 8.280 nan 0.000 0.536 14 R N 1.752 122.386 120.500 0.223 0.000 2.543 14 R HA 0.231 4.571 4.340 -0.000 0.000 0.277 14 R C 0.071 176.406 176.300 0.058 0.000 1.074 14 R CA -0.236 55.940 56.100 0.127 0.000 1.076 14 R CB 0.511 30.876 30.300 0.109 0.000 0.993 14 R HN 0.088 nan 8.270 nan 0.000 0.459 15 R N 3.642 124.160 120.500 0.030 0.000 2.643 15 R HA 0.006 4.346 4.340 -0.000 0.000 0.270 15 R C -1.407 174.886 176.300 -0.012 0.000 1.061 15 R CA -1.233 54.862 56.100 -0.008 0.000 1.107 15 R CB 0.295 30.580 30.300 -0.025 0.000 0.999 15 R HN 0.495 nan 8.270 nan 0.000 0.460 16 P HA -0.107 nan 4.420 nan 0.000 0.221 16 P C 0.189 177.476 177.300 -0.023 0.000 1.150 16 P CA 1.168 64.253 63.100 -0.026 0.000 0.800 16 P CB 0.289 31.966 31.700 -0.039 0.000 0.787 17 E N -0.138 120.044 120.200 -0.029 0.000 2.204 17 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 17 E C 1.573 178.165 176.600 -0.013 0.000 0.990 17 E CA 0.596 56.982 56.400 -0.023 0.000 0.821 17 E CB -0.553 29.130 29.700 -0.028 0.000 0.750 17 E HN 0.234 nan 8.360 nan 0.000 0.477 18 V N -1.710 118.198 119.914 -0.009 0.000 6.448 18 V HA 0.177 4.297 4.120 -0.000 0.000 0.273 18 V C 1.132 177.230 176.094 0.006 0.000 1.610 18 V CA 0.088 62.387 62.300 -0.002 0.000 0.593 18 V CB 0.415 32.237 31.823 -0.002 0.000 1.480 18 V HN 0.213 nan 8.190 nan 0.000 0.367 19 L N -0.566 120.667 121.223 0.018 0.000 3.898 19 L HA -0.160 4.180 4.340 -0.000 0.000 0.382 19 L C 0.350 177.231 176.870 0.019 0.000 0.711 19 L CA 2.203 57.057 54.840 0.024 0.000 2.828 19 L CB -1.650 40.418 42.059 0.015 0.000 0.852 19 L HN 1.044 nan 8.230 nan 0.000 0.694 20 D N -0.580 119.826 120.400 0.011 0.000 2.280 20 D HA 0.496 5.136 4.640 -0.000 0.000 0.236 20 D C 0.946 177.252 176.300 0.009 0.000 1.082 20 D CA 0.587 54.592 54.000 0.009 0.000 0.834 20 D CB 1.552 42.354 40.800 0.003 0.000 1.100 20 D HN 0.269 nan 8.370 nan 0.000 0.486 21 S N 1.938 117.645 115.700 0.011 0.000 2.317 21 S HA -0.193 4.277 4.470 -0.000 0.000 0.182 21 S C 1.815 176.419 174.600 0.006 0.000 1.327 21 S CA 1.233 59.439 58.200 0.010 0.000 2.118 21 S CB -0.888 62.319 63.200 0.011 0.000 0.645 21 S HN 0.796 nan 8.310 nan 0.000 0.358 22 T N 0.632 115.189 114.554 0.005 0.000 3.774 22 T HA -0.313 4.037 4.350 -0.000 0.000 0.225 22 T C 0.377 175.078 174.700 0.002 0.000 0.955 22 T CA 2.256 64.359 62.100 0.003 0.000 1.258 22 T CB -0.704 68.166 68.868 0.003 0.000 0.858 22 T HN 0.296 nan 8.240 nan 0.000 0.570 23 K N 2.084 122.485 120.400 0.002 0.000 2.183 23 K HA 0.504 4.824 4.320 -0.000 0.000 0.274 23 K C 0.050 176.650 176.600 0.000 0.000 1.009 23 K CA -0.035 56.252 56.287 0.001 0.000 0.888 23 K CB 1.427 33.927 32.500 -0.000 0.000 1.078 23 K HN 0.394 nan 8.250 nan 0.000 0.459 24 S N 2.069 117.769 115.700 -0.000 0.000 2.584 24 S HA 0.076 4.546 4.470 -0.000 0.000 0.270 24 S C 0.493 175.092 174.600 -0.002 0.000 1.346 24 S CA 0.179 58.379 58.200 -0.001 0.000 1.018 24 S CB 0.945 64.145 63.200 -0.000 0.000 0.899 24 S HN 0.594 nan 8.310 nan 0.000 0.542 25 S N 1.382 117.079 115.700 -0.004 0.000 2.517 25 S HA 0.194 4.664 4.470 -0.000 0.000 0.214 25 S C 1.401 175.998 174.600 -0.004 0.000 0.991 25 S CA -0.417 57.780 58.200 -0.006 0.000 0.906 25 S CB -0.234 62.960 63.200 -0.010 0.000 0.789 25 S HN 0.757 nan 8.310 nan 0.000 0.513 26 K N 1.613 122.012 120.400 -0.001 0.000 2.152 26 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 26 K C 1.745 178.347 176.600 0.004 0.000 1.048 26 K CA 1.253 57.542 56.287 0.002 0.000 0.933 26 K CB -0.069 32.433 32.500 0.004 0.000 0.721 26 K HN 0.424 nan 8.250 nan 0.000 0.447 27 E N 0.000 120.201 120.200 0.002 0.000 2.204 27 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 27 E C 1.644 178.246 176.600 0.003 0.000 0.989 27 E CA 1.350 57.752 56.400 0.003 0.000 0.824 27 E CB 0.097 29.798 29.700 0.001 0.000 0.756 27 E HN 0.305 nan 8.360 nan 0.000 0.477 28 S N -0.539 115.161 115.700 -0.000 0.000 2.554 28 S HA 0.121 4.591 4.470 -0.000 0.000 0.226 28 S C 1.728 176.328 174.600 -0.000 0.000 0.980 28 S CA 0.239 58.438 58.200 -0.002 0.000 0.939 28 S CB 0.696 63.890 63.200 -0.010 0.000 0.832 28 S HN 0.037 nan 8.310 nan 0.000 0.486 29 S N 2.408 118.110 115.700 0.003 0.000 2.359 29 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 29 S C 1.807 176.416 174.600 0.015 0.000 1.035 29 S CA 1.635 59.838 58.200 0.005 0.000 1.018 29 S CB -0.443 62.763 63.200 0.009 0.000 0.876 29 S HN 0.722 nan 8.310 nan 0.000 0.448 30 E N 0.938 121.153 120.200 0.025 0.000 2.051 30 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 30 E C 2.479 179.106 176.600 0.044 0.000 0.991 30 E CA 1.067 57.491 56.400 0.041 0.000 0.799 30 E CB -0.393 29.331 29.700 0.040 0.000 0.748 30 E HN 0.642 nan 8.360 nan 0.000 0.449 31 A N 1.678 124.518 122.820 0.034 0.000 1.902 31 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 31 A C 2.137 179.751 177.584 0.050 0.000 1.181 31 A CA 1.437 53.499 52.037 0.043 0.000 0.623 31 A CB -0.399 18.614 19.000 0.022 0.000 0.818 31 A HN 0.062 nan 8.150 nan 0.000 0.443 32 R N -0.373 120.137 120.500 0.017 0.000 2.092 32 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 32 R C 2.167 178.455 176.300 -0.020 0.000 1.119 32 R CA 1.573 57.677 56.100 0.007 0.000 0.970 32 R CB -0.177 30.111 30.300 -0.020 0.000 0.864 32 R HN 0.502 nan 8.270 nan 0.000 0.440 33 K N -0.467 119.893 120.400 -0.067 0.000 2.103 33 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 33 K C 2.148 178.669 176.600 -0.133 0.000 1.052 33 K CA 1.095 57.240 56.287 -0.236 0.000 0.945 33 K CB -0.185 32.243 32.500 -0.120 0.000 0.722 33 K HN 0.255 nan 8.250 nan 0.000 0.443 34 G N 1.493 110.322 108.800 0.049 0.000 2.553 34 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 34 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 34 G C 1.363 176.325 174.900 0.103 0.000 1.195 34 G CA 0.957 46.124 45.100 0.112 0.000 0.779 34 G HN 0.283 nan 8.290 nan 0.000 0.577 35 F N 1.692 121.625 119.950 -0.029 0.000 2.134 35 F HA -0.069 4.458 4.527 0.000 0.000 0.299 35 F C 2.928 178.704 175.800 -0.040 0.000 1.097 35 F CA 1.942 59.927 58.000 -0.025 0.000 1.264 35 F CB -0.061 38.920 39.000 -0.031 0.000 1.001 35 F HN 0.156 nan 8.300 nan 0.000 0.479 36 S N -0.986 114.682 115.700 -0.054 0.000 2.406 36 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 36 S C 1.634 176.139 174.600 -0.157 0.000 1.020 36 S CA 0.769 58.865 58.200 -0.174 0.000 0.965 36 S CB -0.426 62.659 63.200 -0.191 0.000 0.798 36 S HN 0.407 nan 8.310 nan 0.000 0.488 37 Y N 0.978 121.244 120.300 -0.056 0.000 2.243 37 Y HA 0.131 4.681 4.550 0.000 0.000 0.293 37 Y C 2.086 177.931 175.900 -0.092 0.000 1.124 37 Y CA -0.380 57.687 58.100 -0.055 0.000 1.159 37 Y CB -0.986 37.461 38.460 -0.023 0.000 1.008 37 Y HN 0.156 nan 8.280 nan 0.000 0.527 38 L N -0.468 120.772 121.223 0.029 0.000 2.043 38 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 38 L C 2.264 179.060 176.870 -0.123 0.000 1.075 38 L CA 1.407 56.212 54.840 -0.058 0.000 0.752 38 L CB -1.013 40.981 42.059 -0.108 0.000 0.891 38 L HN 0.037 nan 8.230 nan 0.000 0.432 39 V N -0.414 119.359 119.914 -0.235 0.000 2.287 39 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 39 V C 2.726 178.767 176.094 -0.088 0.000 1.053 39 V CA 2.323 64.490 62.300 -0.222 0.000 1.027 39 V CB -1.235 30.407 31.823 -0.301 0.000 0.646 39 V HN 0.790 nan 8.190 nan 0.000 0.447 40 T N -1.309 113.230 114.554 -0.026 0.000 2.777 40 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 40 T C 1.941 176.641 174.700 -0.000 0.000 1.040 40 T CA 1.513 63.619 62.100 0.010 0.000 1.141 40 T CB -0.478 68.428 68.868 0.063 0.000 0.868 40 T HN 0.462 nan 8.240 nan 0.000 0.444 41 A N 1.917 124.738 122.820 0.001 0.000 1.859 41 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 41 A C 2.692 180.269 177.584 -0.012 0.000 1.198 41 A CA 2.644 54.676 52.037 -0.007 0.000 0.629 41 A CB -1.743 17.254 19.000 -0.006 0.000 0.830 41 A HN 0.569 nan 8.150 nan 0.000 0.446 42 T N -0.352 114.187 114.554 -0.025 0.000 2.665 42 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 42 T C 2.020 176.710 174.700 -0.017 0.000 1.035 42 T CA 2.057 64.141 62.100 -0.027 0.000 1.151 42 T CB -0.683 68.156 68.868 -0.049 0.000 0.862 42 T HN 0.587 nan 8.240 nan 0.000 0.438 43 T N 1.153 115.695 114.554 -0.019 0.000 2.622 43 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 43 T C 2.313 177.016 174.700 0.005 0.000 1.047 43 T CA 2.026 64.121 62.100 -0.008 0.000 1.159 43 T CB -0.809 68.054 68.868 -0.008 0.000 0.863 43 T HN 0.559 nan 8.240 nan 0.000 0.422 44 T N 1.268 115.824 114.554 0.004 0.000 2.833 44 T HA -0.104 4.245 4.350 -0.000 0.000 0.269 44 T C 1.989 176.701 174.700 0.020 0.000 1.054 44 T CA 1.292 63.398 62.100 0.009 0.000 1.135 44 T CB -0.594 68.275 68.868 0.002 0.000 0.869 44 T HN 0.145 nan 8.240 nan 0.000 0.466 45 V N 1.236 121.161 119.914 0.019 0.000 2.332 45 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 45 V C 2.976 179.108 176.094 0.063 0.000 1.055 45 V CA 2.067 64.387 62.300 0.034 0.000 1.038 45 V CB -1.373 30.463 31.823 0.021 0.000 0.651 45 V HN 0.681 nan 8.190 nan 0.000 0.450 46 G N -0.572 108.254 108.800 0.043 0.000 2.402 46 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 46 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 46 G C 1.642 176.604 174.900 0.103 0.000 1.162 46 G CA 1.146 46.279 45.100 0.054 0.000 0.777 46 G HN 0.396 nan 8.290 nan 0.000 0.539 47 V N 1.461 121.414 119.914 0.067 0.000 2.515 47 V HA -0.062 4.058 4.120 -0.000 0.000 0.250 47 V C 3.240 179.375 176.094 0.068 0.000 1.058 47 V CA 1.702 64.039 62.300 0.063 0.000 1.064 47 V CB -0.605 31.238 31.823 0.032 0.000 0.675 47 V HN 0.482 nan 8.190 nan 0.000 0.461 48 A N -0.372 122.488 122.820 0.067 0.000 1.858 48 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 48 A C 2.154 179.778 177.584 0.066 0.000 1.190 48 A CA 2.125 54.192 52.037 0.049 0.000 0.617 48 A CB -0.934 18.093 19.000 0.045 0.000 0.827 48 A HN 0.619 nan 8.150 nan 0.000 0.443 49 Y N 0.624 120.924 120.300 0.000 0.000 2.102 49 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 49 Y C 2.564 178.469 175.900 0.008 0.000 1.178 49 Y CA 2.174 60.276 58.100 0.004 0.000 1.146 49 Y CB -0.334 38.128 38.460 0.004 0.000 0.968 49 Y HN 0.313 nan 8.280 nan 0.000 0.504 50 A N -0.122 122.823 122.820 0.208 0.000 2.016 50 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 50 A C 2.302 179.892 177.584 0.009 0.000 1.162 50 A CA 1.201 53.314 52.037 0.127 0.000 0.662 50 A CB -1.216 17.880 19.000 0.159 0.000 0.812 50 A HN 0.617 nan 8.150 nan 0.000 0.450 51 A N 0.944 123.763 122.820 -0.002 0.000 1.873 51 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 51 A C 2.112 179.669 177.584 -0.045 0.000 1.186 51 A CA 1.841 53.866 52.037 -0.020 0.000 0.616 51 A CB -0.436 18.555 19.000 -0.015 0.000 0.823 51 A HN 0.617 nan 8.150 nan 0.000 0.442 52 K N -0.324 120.030 120.400 -0.077 0.000 2.288 52 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 52 K C 1.487 178.027 176.600 -0.099 0.000 1.048 52 K CA 1.463 57.701 56.287 -0.082 0.000 0.956 52 K CB -0.356 32.092 32.500 -0.087 0.000 0.746 52 K HN 0.486 nan 8.250 nan 0.000 0.461 53 N N 0.460 119.063 118.700 -0.161 0.000 2.058 53 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 53 N C 1.715 177.212 175.510 -0.020 0.000 1.037 53 N CA 1.380 54.347 53.050 -0.138 0.000 0.848 53 N CB -0.021 38.338 38.487 -0.214 0.000 1.021 53 N HN 0.046 nan 8.380 nan 0.000 0.422 54 V N 0.149 120.076 119.914 0.021 0.000 2.626 54 V HA -0.100 4.020 4.120 -0.000 0.000 0.252 54 V C 1.709 177.911 176.094 0.180 0.000 1.067 54 V CA 1.197 63.572 62.300 0.125 0.000 1.081 54 V CB -0.101 31.798 31.823 0.126 0.000 0.686 54 V HN 0.132 nan 8.190 nan 0.000 0.468 55 V N -0.312 119.641 119.914 0.064 0.000 2.407 55 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 55 V C 2.631 178.777 176.094 0.088 0.000 1.041 55 V CA 2.110 64.441 62.300 0.051 0.000 1.040 55 V CB -0.360 31.455 31.823 -0.013 0.000 0.671 55 V HN 0.599 nan 8.190 nan 0.000 0.455 56 S N -0.221 115.505 115.700 0.043 0.000 2.353 56 S HA -0.303 4.167 4.470 -0.000 0.000 0.222 56 S C 1.977 176.608 174.600 0.052 0.000 1.035 56 S CA 1.849 60.067 58.200 0.030 0.000 1.025 56 S CB -0.385 62.810 63.200 -0.009 0.000 0.902 56 S HN 0.657 nan 8.310 nan 0.000 0.440 57 Q N -0.079 119.755 119.800 0.057 0.000 2.077 57 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 57 Q C 1.923 177.933 176.000 0.017 0.000 0.989 57 Q CA 1.738 57.555 55.803 0.023 0.000 0.853 57 Q CB -0.417 28.326 28.738 0.008 0.000 0.907 57 Q HN 0.470 nan 8.270 nan 0.000 0.418 58 F N -0.208 119.732 119.950 -0.017 0.000 2.216 58 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 58 F C 2.184 177.976 175.800 -0.013 0.000 1.085 58 F CA 0.857 58.849 58.000 -0.013 0.000 1.326 58 F CB -0.074 38.919 39.000 -0.012 0.000 1.027 58 F HN -0.102 nan 8.300 nan 0.000 0.497 59 V N -1.646 118.365 119.914 0.163 0.000 2.346 59 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 59 V C 2.389 178.507 176.094 0.040 0.000 1.037 59 V CA 1.873 64.224 62.300 0.085 0.000 1.029 59 V CB -0.705 31.152 31.823 0.057 0.000 0.663 59 V HN 0.351 nan 8.190 nan 0.000 0.454 60 S N 0.567 116.282 115.700 0.024 0.000 2.465 60 S HA -0.184 4.286 4.470 -0.000 0.000 0.241 60 S C 2.205 176.797 174.600 -0.014 0.000 1.000 60 S CA 1.765 59.965 58.200 0.001 0.000 0.964 60 S CB -0.407 62.789 63.200 -0.007 0.000 0.763 60 S HN 0.797 nan 8.310 nan 0.000 0.512 61 S N 0.557 116.242 115.700 -0.026 0.000 2.453 61 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 61 S C 1.726 176.311 174.600 -0.025 0.000 1.005 61 S CA 0.757 58.926 58.200 -0.051 0.000 0.949 61 S CB -0.448 62.684 63.200 -0.113 0.000 0.774 61 S HN 0.624 nan 8.310 nan 0.000 0.510 62 M N 1.559 121.158 119.600 -0.002 0.000 2.558 62 M HA 0.203 4.683 4.480 -0.000 0.000 0.255 62 M C 0.615 176.916 176.300 0.002 0.000 1.113 62 M CA -0.026 55.278 55.300 0.006 0.000 1.097 62 M CB -0.090 32.522 32.600 0.020 0.000 1.426 62 M HN 0.171 nan 8.290 nan 0.000 0.488 63 S N 0.910 116.610 115.700 -0.001 0.000 2.600 63 S HA 0.471 4.941 4.470 -0.000 0.000 0.265 63 S C 0.346 174.943 174.600 -0.005 0.000 1.325 63 S CA -0.804 57.395 58.200 -0.002 0.000 1.002 63 S CB 0.858 64.057 63.200 -0.002 0.000 0.921 63 S HN 0.416 nan 8.310 nan 0.000 0.554 64 A N 1.389 124.208 122.820 -0.002 0.000 2.555 64 A HA 0.237 4.557 4.320 -0.000 0.000 0.233 64 A C 1.240 178.820 177.584 -0.006 0.000 1.060 64 A CA 0.294 52.330 52.037 -0.002 0.000 0.759 64 A CB -0.107 18.894 19.000 0.002 0.000 0.995 64 A HN 0.880 nan 8.150 nan 0.000 0.506 65 S N 1.630 117.325 115.700 -0.007 0.000 2.541 65 S HA 0.338 4.808 4.470 -0.000 0.000 0.219 65 S C 1.793 176.387 174.600 -0.010 0.000 1.025 65 S CA 0.684 58.877 58.200 -0.011 0.000 0.917 65 S CB -0.468 62.724 63.200 -0.014 0.000 0.859 65 S HN 1.293 nan 8.310 nan 0.000 0.584 66 A N 1.892 124.707 122.820 -0.008 0.000 1.938 66 A HA 0.239 4.559 4.320 -0.000 0.000 0.207 66 A C 0.016 177.598 177.584 -0.003 0.000 1.292 66 A CA 0.232 52.265 52.037 -0.007 0.000 0.700 66 A CB -0.830 18.166 19.000 -0.008 0.000 0.947 66 A HN 0.400 nan 8.150 nan 0.000 0.476 67 D N 0.559 120.959 120.400 -0.001 0.000 6.160 67 D HA -0.014 4.626 4.640 -0.000 0.000 0.233 67 D C -0.356 175.950 176.300 0.010 0.000 1.525 67 D CA 0.679 54.682 54.000 0.005 0.000 0.966 67 D CB -0.214 40.590 40.800 0.007 0.000 1.453 67 D HN 0.021 nan 8.370 nan 0.000 0.842 68 V N 4.668 124.588 119.914 0.011 0.000 2.562 68 V HA -0.041 4.079 4.120 -0.000 0.000 0.274 68 V C 0.773 176.880 176.094 0.022 0.000 1.075 68 V CA -0.608 61.704 62.300 0.019 0.000 1.204 68 V CB 0.309 32.139 31.823 0.013 0.000 1.478 68 V HN 0.368 nan 8.190 nan 0.000 0.622 69 L N 1.079 122.318 121.223 0.026 0.000 5.065 69 L HA -0.251 4.089 4.340 -0.000 0.000 0.054 69 L C 1.362 178.225 176.870 -0.011 0.000 1.900 69 L CA 2.270 57.122 54.840 0.021 0.000 2.031 69 L CB -1.212 40.872 42.059 0.042 0.000 2.299 69 L HN 0.540 nan 8.230 nan 0.000 0.790 70 A N -1.675 121.123 122.820 -0.037 0.000 2.298 70 A HA 0.515 4.835 4.320 -0.000 0.000 0.302 70 A C 0.803 178.228 177.584 -0.266 0.000 1.177 70 A CA 0.327 52.280 52.037 -0.140 0.000 0.912 70 A CB 0.842 19.740 19.000 -0.170 0.000 1.331 70 A HN 0.663 nan 8.150 nan 0.000 0.504 71 M N -1.147 118.238 119.600 -0.358 0.000 2.800 71 M HA 0.170 4.650 4.480 -0.000 0.000 0.257 71 M C 1.190 177.035 176.300 -0.758 0.000 1.309 71 M CA 1.855 56.897 55.300 -0.431 0.000 1.202 71 M CB -0.590 31.856 32.600 -0.258 0.000 1.273 71 M HN 0.981 nan 8.290 nan 0.000 0.528 72 S N 0.643 115.918 115.700 -0.709 0.000 4.150 72 S HA -0.376 4.094 4.470 -0.000 0.000 0.551 72 S C 0.802 175.028 174.600 -0.623 0.000 1.874 72 S CA 1.768 59.473 58.200 -0.826 0.000 4.241 72 S CB -1.303 60.973 63.200 -1.540 0.000 0.292 72 S HN 0.550 nan 8.310 nan 0.000 0.469 73 K N 0.898 120.915 120.400 -0.638 0.000 2.905 73 K HA -0.186 4.134 4.320 -0.000 0.000 0.256 73 K C 0.067 176.497 176.600 -0.284 0.000 1.008 73 K CA 0.880 57.029 56.287 -0.231 0.000 0.752 73 K CB -1.784 30.639 32.500 -0.128 0.000 1.216 73 K HN 0.666 nan 8.250 nan 0.000 0.479 74 I N 1.757 122.085 120.570 -0.404 0.000 3.310 74 I HA -0.178 3.992 4.170 -0.000 0.000 0.345 74 I C 0.096 175.994 176.117 -0.364 0.000 1.215 74 I CA 0.621 61.665 61.300 -0.427 0.000 1.472 74 I CB 0.212 37.808 38.000 -0.672 0.000 1.305 74 I HN 0.131 nan 8.210 nan 0.000 0.500 75 E N 7.496 127.554 120.200 -0.237 0.000 2.562 75 E HA 0.115 4.465 4.350 -0.000 0.000 0.241 75 E C -0.617 175.881 176.600 -0.170 0.000 1.136 75 E CA 0.702 56.999 56.400 -0.172 0.000 0.952 75 E CB -0.277 29.356 29.700 -0.112 0.000 0.975 75 E HN 0.449 nan 8.360 nan 0.000 0.494 76 I N 3.278 123.736 120.570 -0.188 0.000 2.354 76 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 76 I C 0.396 176.465 176.117 -0.081 0.000 0.989 76 I CA -0.805 60.419 61.300 -0.126 0.000 1.188 76 I CB 1.445 39.353 38.000 -0.153 0.000 1.342 76 I HN 0.120 nan 8.210 nan 0.000 0.457 77 K N 6.953 127.348 120.400 -0.008 0.000 2.293 77 K HA 0.438 4.758 4.320 -0.000 0.000 0.267 77 K C 0.097 176.740 176.600 0.072 0.000 1.010 77 K CA -0.501 55.795 56.287 0.016 0.000 0.875 77 K CB 0.911 33.433 32.500 0.037 0.000 1.106 77 K HN 0.723 nan 8.250 nan 0.000 0.450 78 L N 1.033 122.289 121.223 0.056 0.000 3.218 78 L HA 0.442 4.782 4.340 -0.000 0.000 0.279 78 L C -0.343 176.735 176.870 0.348 0.000 1.287 78 L CA -0.237 54.739 54.840 0.227 0.000 1.024 78 L CB 1.009 43.121 42.059 0.089 0.000 1.409 78 L HN 0.347 nan 8.230 nan 0.000 0.580 79 S N -0.469 115.362 115.700 0.218 0.000 2.941 79 S HA 0.144 4.614 4.470 -0.000 0.000 0.251 79 S C 0.216 174.894 174.600 0.130 0.000 1.029 79 S CA -0.249 58.066 58.200 0.193 0.000 1.062 79 S CB 0.467 63.798 63.200 0.219 0.000 0.977 79 S HN 0.676 nan 8.310 nan 0.000 0.552 80 D N 1.110 121.615 120.400 0.175 0.000 2.929 80 D HA 0.250 4.890 4.640 -0.000 0.000 0.291 80 D C 0.456 176.870 176.300 0.191 0.000 1.086 80 D CA 0.065 54.152 54.000 0.145 0.000 0.971 80 D CB 0.258 41.132 40.800 0.124 0.000 1.275 80 D HN 0.348 nan 8.370 nan 0.000 0.469 81 I N 1.828 122.586 120.570 0.313 0.000 2.836 81 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 81 I C -1.881 174.507 176.117 0.452 0.000 1.174 81 I CA -1.754 59.755 61.300 0.348 0.000 1.405 81 I CB 0.026 38.189 38.000 0.271 0.000 1.385 81 I HN -0.034 nan 8.210 nan 0.000 0.594 82 P HA -0.045 nan 4.420 nan 0.000 0.269 82 P C 0.615 178.089 177.300 0.289 0.000 1.217 82 P CA -0.010 63.214 63.100 0.208 0.000 0.783 82 P CB 0.503 32.282 31.700 0.132 0.000 0.898 83 E N 1.950 122.235 120.200 0.142 0.000 2.451 83 E HA -0.275 4.075 4.350 -0.000 0.000 0.241 83 E C 0.943 177.671 176.600 0.214 0.000 1.139 83 E CA 2.563 59.020 56.400 0.096 0.000 1.034 83 E CB -0.958 28.772 29.700 0.049 0.000 0.867 83 E HN 0.683 nan 8.360 nan 0.000 0.459 84 G N -0.908 108.062 108.800 0.284 0.000 5.648 84 G HA2 0.114 4.074 3.960 -0.000 0.000 0.192 84 G HA3 0.114 4.074 3.960 -0.000 0.000 0.192 84 G C -0.722 174.253 174.900 0.125 0.000 0.694 84 G CA -0.458 44.797 45.100 0.258 0.000 0.654 84 G HN 0.008 nan 8.290 nan 0.000 0.324 85 K N 0.451 120.911 120.400 0.100 0.000 2.168 85 K HA 0.248 4.568 4.320 -0.000 0.000 0.258 85 K C -0.600 175.968 176.600 -0.054 0.000 1.010 85 K CA -0.627 55.670 56.287 0.018 0.000 0.929 85 K CB 0.954 33.472 32.500 0.030 0.000 0.998 85 K HN 0.111 nan 8.250 nan 0.000 0.479 86 N N 1.499 120.179 118.700 -0.034 0.000 2.426 86 N HA 0.195 4.935 4.740 -0.000 0.000 0.275 86 N C -1.276 174.189 175.510 -0.075 0.000 1.019 86 N CA -0.374 52.656 53.050 -0.032 0.000 0.941 86 N CB 0.631 39.121 38.487 0.005 0.000 1.123 86 N HN 0.341 nan 8.380 nan 0.000 0.486 87 M N 3.060 122.596 119.600 -0.107 0.000 2.393 87 M HA 0.734 5.214 4.480 -0.000 0.000 0.316 87 M C -1.628 174.453 176.300 -0.365 0.000 1.087 87 M CA -0.970 54.182 55.300 -0.248 0.000 0.937 87 M CB 1.671 34.100 32.600 -0.283 0.000 1.668 87 M HN 0.522 nan 8.290 nan 0.000 0.438 88 A N 4.546 127.089 122.820 -0.462 0.000 2.359 88 A HA 0.848 5.168 4.320 -0.000 0.000 0.303 88 A C -1.621 175.684 177.584 -0.466 0.000 1.066 88 A CA -0.492 51.335 52.037 -0.350 0.000 0.730 88 A CB 0.554 19.567 19.000 0.022 0.000 1.211 88 A HN 0.774 nan 8.150 nan 0.000 0.439 89 F N 0.765 120.775 119.950 0.100 0.000 2.790 89 F HA 0.727 5.254 4.527 -0.000 0.000 0.386 89 F C 0.360 176.207 175.800 0.078 0.000 1.206 89 F CA -1.030 57.008 58.000 0.063 0.000 1.109 89 F CB 1.177 40.199 39.000 0.037 0.000 1.469 89 F HN 0.481 nan 8.300 nan 0.000 0.513 90 K N -1.239 119.334 120.400 0.287 0.000 2.270 90 K HA 0.427 4.747 4.320 -0.000 0.000 0.255 90 K C -1.647 175.059 176.600 0.178 0.000 0.936 90 K CA -0.469 55.930 56.287 0.186 0.000 0.809 90 K CB 2.025 34.588 32.500 0.105 0.000 1.131 90 K HN 0.793 nan 8.250 nan 0.000 0.427 91 W N 3.207 124.528 121.300 0.036 0.000 2.145 91 W HA 0.300 4.960 4.660 -0.000 0.000 0.370 91 W C -0.086 176.430 176.519 -0.006 0.000 0.850 91 W CA -0.474 56.872 57.345 0.001 0.000 2.615 91 W CB 0.555 30.010 29.460 -0.008 0.000 1.376 91 W HN 0.868 nan 8.180 nan 0.000 0.654 92 R N 0.126 120.729 120.500 0.171 0.000 2.517 92 R HA -0.041 4.299 4.340 -0.000 0.000 0.470 92 R C 0.737 177.091 176.300 0.090 0.000 0.892 92 R CA 0.559 56.737 56.100 0.131 0.000 0.923 92 R CB -1.354 29.070 30.300 0.206 0.000 1.933 92 R HN 0.414 nan 8.270 nan 0.000 0.426 93 G N 0.924 109.769 108.800 0.076 0.000 2.155 93 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 93 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 93 G C -0.294 174.648 174.900 0.071 0.000 0.983 93 G CA 0.784 45.921 45.100 0.061 0.000 0.676 93 G HN 0.129 nan 8.290 nan 0.000 0.528 94 K N 0.851 121.309 120.400 0.096 0.000 2.464 94 K HA 0.439 4.759 4.320 -0.000 0.000 0.252 94 K C -2.453 174.203 176.600 0.093 0.000 1.000 94 K CA -2.320 54.014 56.287 0.079 0.000 0.951 94 K CB 1.633 34.169 32.500 0.060 0.000 1.183 94 K HN 0.005 nan 8.250 nan 0.000 0.445 95 P HA -0.110 nan 4.420 nan 0.000 0.257 95 P C -0.657 176.673 177.300 0.050 0.000 1.144 95 P CA 0.605 63.794 63.100 0.147 0.000 0.761 95 P CB 0.305 32.148 31.700 0.237 0.000 0.734 96 L N 5.340 126.621 121.223 0.097 0.000 2.318 96 L HA 0.469 4.809 4.340 -0.000 0.000 0.277 96 L C -0.046 176.840 176.870 0.026 0.000 1.008 96 L CA -0.770 54.061 54.840 -0.014 0.000 0.846 96 L CB 0.299 42.475 42.059 0.196 0.000 1.220 96 L HN 0.274 nan 8.230 nan 0.000 0.423 97 F N 2.032 121.987 119.950 0.008 0.000 2.443 97 F HA 0.862 5.389 4.527 -0.000 0.000 0.335 97 F C -0.332 175.507 175.800 0.064 0.000 1.104 97 F CA -1.321 56.676 58.000 -0.006 0.000 1.013 97 F CB 1.132 40.126 39.000 -0.010 0.000 1.136 97 F HN -0.047 nan 8.300 nan 0.000 0.470 98 V N 3.288 123.314 119.914 0.187 0.000 2.577 98 V HA 0.545 4.665 4.120 -0.000 0.000 0.303 98 V C -0.190 175.951 176.094 0.079 0.000 1.042 98 V CA -0.909 61.474 62.300 0.140 0.000 0.872 98 V CB 1.626 33.510 31.823 0.100 0.000 0.998 98 V HN 0.880 nan 8.190 nan 0.000 0.423 99 R N 1.305 121.867 120.500 0.103 0.000 2.691 99 R HA 0.569 4.909 4.340 -0.000 0.000 0.259 99 R C -0.253 176.118 176.300 0.118 0.000 1.048 99 R CA -0.822 55.304 56.100 0.043 0.000 1.086 99 R CB 1.259 31.592 30.300 0.056 0.000 1.166 99 R HN 0.773 nan 8.270 nan 0.000 0.526 100 H N 0.939 120.157 119.070 0.246 0.000 2.394 100 H HA 0.334 4.890 4.556 -0.000 0.000 0.258 100 H C 0.120 175.549 175.328 0.168 0.000 1.608 100 H CA -0.029 56.227 56.048 0.346 0.000 1.531 100 H CB 0.659 30.573 29.762 0.254 0.000 1.700 100 H HN 0.134 nan 8.280 nan 0.000 0.779 101 R N 1.361 121.951 120.500 0.150 0.000 2.684 101 R HA 0.108 4.448 4.340 -0.000 0.000 0.252 101 R C -0.426 175.828 176.300 -0.075 0.000 1.628 101 R CA -0.241 55.871 56.100 0.020 0.000 1.622 101 R CB 0.354 30.665 30.300 0.017 0.000 1.418 101 R HN 0.758 nan 8.270 nan 0.000 0.697 102 T N -1.442 113.093 114.554 -0.031 0.000 2.902 102 T HA -0.087 4.263 4.350 -0.000 0.000 0.317 102 T C 1.491 176.155 174.700 -0.060 0.000 1.064 102 T CA 0.235 62.305 62.100 -0.050 0.000 1.130 102 T CB 1.424 70.285 68.868 -0.010 0.000 1.073 102 T HN 0.326 nan 8.240 nan 0.000 0.524 103 K N 1.644 122.004 120.400 -0.067 0.000 1.981 103 K HA -0.258 4.062 4.320 -0.000 0.000 0.228 103 K C 2.389 178.968 176.600 -0.034 0.000 1.050 103 K CA 2.308 58.561 56.287 -0.057 0.000 1.001 103 K CB -0.400 32.070 32.500 -0.049 0.000 0.738 103 K HN 0.843 nan 8.250 nan 0.000 0.447 104 K N 0.904 121.290 120.400 -0.023 0.000 2.163 104 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 104 K C 1.984 178.581 176.600 -0.005 0.000 1.048 104 K CA 1.917 58.197 56.287 -0.012 0.000 0.928 104 K CB -0.041 32.454 32.500 -0.008 0.000 0.716 104 K HN 0.170 nan 8.250 nan 0.000 0.459 105 E N 0.624 120.820 120.200 -0.007 0.000 2.216 105 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 105 E C 2.043 178.646 176.600 0.004 0.000 0.988 105 E CA 0.645 57.047 56.400 0.003 0.000 0.834 105 E CB -0.046 29.657 29.700 0.006 0.000 0.772 105 E HN 0.444 nan 8.360 nan 0.000 0.479 106 I N 2.327 122.890 120.570 -0.012 0.000 2.069 106 I HA -0.347 3.823 4.170 -0.000 0.000 0.237 106 I C 1.978 178.099 176.117 0.008 0.000 1.053 106 I CA 1.884 63.175 61.300 -0.015 0.000 1.311 106 I CB -0.568 37.408 38.000 -0.040 0.000 1.030 106 I HN 0.081 nan 8.210 nan 0.000 0.398 107 D N 0.450 120.855 120.400 0.010 0.000 2.309 107 D HA -0.188 4.452 4.640 -0.000 0.000 0.212 107 D C 1.871 178.196 176.300 0.042 0.000 0.968 107 D CA 0.751 54.767 54.000 0.027 0.000 0.882 107 D CB -0.607 40.203 40.800 0.016 0.000 0.918 107 D HN 0.474 nan 8.370 nan 0.000 0.503 108 Q N 0.298 120.122 119.800 0.041 0.000 2.291 108 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 108 Q C 1.407 177.448 176.000 0.069 0.000 0.970 108 Q CA 0.813 56.648 55.803 0.054 0.000 0.876 108 Q CB 0.057 28.828 28.738 0.056 0.000 0.935 108 Q HN 0.529 nan 8.270 nan 0.000 0.455 109 E N -0.633 119.612 120.200 0.075 0.000 2.489 109 E HA 0.174 4.524 4.350 -0.000 0.000 0.204 109 E C 1.205 177.920 176.600 0.192 0.000 1.006 109 E CA 0.283 56.749 56.400 0.109 0.000 0.936 109 E CB 0.598 30.347 29.700 0.082 0.000 1.002 109 E HN 0.201 nan 8.360 nan 0.000 0.488 110 A N 1.037 123.949 122.820 0.153 0.000 2.169 110 A HA 0.262 4.582 4.320 -0.000 0.000 0.212 110 A C 1.342 179.072 177.584 0.244 0.000 1.153 110 A CA 0.656 52.824 52.037 0.220 0.000 0.756 110 A CB 0.172 19.223 19.000 0.084 0.000 0.813 110 A HN 0.081 nan 8.150 nan 0.000 0.471 111 A N -0.019 122.870 122.820 0.115 0.000 2.511 111 A HA 0.597 4.917 4.320 -0.000 0.000 0.340 111 A C 0.521 178.073 177.584 -0.053 0.000 1.396 111 A CA -0.231 51.808 52.037 0.005 0.000 0.887 111 A CB 0.309 19.314 19.000 0.008 0.000 1.145 111 A HN 0.363 nan 8.150 nan 0.000 0.497 112 V N 1.939 121.719 119.914 -0.225 0.000 2.913 112 V HA 0.484 4.604 4.120 -0.000 0.000 0.193 112 V C -0.034 175.956 176.094 -0.173 0.000 1.208 112 V CA 0.729 62.899 62.300 -0.217 0.000 1.335 112 V CB 0.187 31.786 31.823 -0.373 0.000 1.011 112 V HN 0.878 nan 8.190 nan 0.000 0.493 113 E N -1.428 118.653 120.200 -0.198 0.000 6.174 113 E HA -0.035 4.315 4.350 -0.000 0.000 0.321 113 E C -0.487 176.050 176.600 -0.105 0.000 0.976 113 E CA 0.616 56.936 56.400 -0.134 0.000 1.373 113 E CB -0.289 29.344 29.700 -0.112 0.000 0.960 113 E HN 0.270 nan 8.360 nan 0.000 0.536 114 V N 0.344 120.206 119.914 -0.087 0.000 3.484 114 V HA -0.004 4.116 4.120 -0.000 0.000 0.252 114 V C 1.764 177.832 176.094 -0.042 0.000 1.282 114 V CA 0.808 63.075 62.300 -0.055 0.000 1.104 114 V CB 0.520 32.318 31.823 -0.042 0.000 0.868 114 V HN 0.493 nan 8.190 nan 0.000 0.457 115 S N 1.912 117.584 115.700 -0.046 0.000 2.537 115 S HA -0.181 4.289 4.470 -0.000 0.000 0.240 115 S C 1.341 175.920 174.600 -0.035 0.000 0.981 115 S CA 1.453 59.632 58.200 -0.036 0.000 0.948 115 S CB -0.363 62.815 63.200 -0.036 0.000 0.759 115 S HN 0.913 nan 8.310 nan 0.000 0.531 116 Q N -0.493 119.281 119.800 -0.042 0.000 2.106 116 Q HA 0.463 4.803 4.340 -0.000 0.000 0.273 116 Q C -0.537 175.438 176.000 -0.042 0.000 0.853 116 Q CA -0.386 55.392 55.803 -0.042 0.000 1.118 116 Q CB 0.063 28.770 28.738 -0.051 0.000 1.240 116 Q HN 0.178 nan 8.270 nan 0.000 0.445 117 L N 0.441 121.644 121.223 -0.033 0.000 2.491 117 L HA 0.500 4.840 4.340 -0.000 0.000 0.264 117 L C 1.088 177.950 176.870 -0.013 0.000 1.053 117 L CA -0.459 54.365 54.840 -0.026 0.000 0.858 117 L CB 1.077 43.123 42.059 -0.022 0.000 1.519 117 L HN 0.148 nan 8.230 nan 0.000 0.508 118 R N -1.593 118.904 120.500 -0.004 0.000 2.435 118 R HA 0.366 4.706 4.340 -0.000 0.000 0.221 118 R C -0.790 175.516 176.300 0.012 0.000 0.885 118 R CA -0.221 55.882 56.100 0.005 0.000 1.018 118 R CB 0.590 30.896 30.300 0.009 0.000 1.259 118 R HN 0.330 nan 8.270 nan 0.000 0.597 119 D N 0.429 120.838 120.400 0.014 0.000 2.661 119 D HA 0.380 5.020 4.640 -0.000 0.000 0.228 119 D C -2.778 173.533 176.300 0.017 0.000 1.183 119 D CA -1.985 52.027 54.000 0.020 0.000 0.844 119 D CB 2.680 43.499 40.800 0.032 0.000 1.555 119 D HN -0.232 nan 8.370 nan 0.000 0.453 120 P HA 0.667 nan 4.420 nan 0.000 0.293 120 P C -1.012 176.304 177.300 0.027 0.000 1.291 120 P CA -0.457 62.653 63.100 0.017 0.000 0.867 120 P CB 1.889 33.597 31.700 0.013 0.000 1.074 121 Q N 0.172 119.992 119.800 0.034 0.000 3.063 121 Q HA 0.265 4.605 4.340 -0.000 0.000 0.333 121 Q C -2.058 174.006 176.000 0.107 0.000 0.836 121 Q CA -0.308 55.531 55.803 0.059 0.000 0.941 121 Q CB 0.001 28.770 28.738 0.052 0.000 1.414 121 Q HN 0.664 nan 8.270 nan 0.000 0.510 122 H N 0.078 119.144 119.070 -0.006 0.000 3.038 122 H HA 0.331 4.887 4.556 -0.000 0.000 0.362 122 H C -0.207 175.116 175.328 -0.009 0.000 1.167 122 H CA -0.191 55.852 56.048 -0.008 0.000 1.197 122 H CB 1.612 31.367 29.762 -0.011 0.000 1.840 122 H HN 0.653 nan 8.280 nan 0.000 0.540 123 D N 2.689 123.239 120.400 0.251 0.000 2.126 123 D HA -0.170 4.470 4.640 -0.000 0.000 0.190 123 D C 1.826 178.053 176.300 -0.123 0.000 1.001 123 D CA 1.553 55.575 54.000 0.037 0.000 0.841 123 D CB 0.362 41.200 40.800 0.062 0.000 0.949 123 D HN 0.453 nan 8.370 nan 0.000 0.446 124 L N 0.474 121.499 121.223 -0.329 0.000 2.083 124 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 124 L C 2.398 179.119 176.870 -0.248 0.000 1.083 124 L CA 1.376 56.023 54.840 -0.323 0.000 0.752 124 L CB -0.729 41.068 42.059 -0.438 0.000 0.899 124 L HN 0.052 nan 8.230 nan 0.000 0.433 125 E N -0.905 119.153 120.200 -0.237 0.000 2.285 125 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 125 E C 2.264 178.826 176.600 -0.063 0.000 0.997 125 E CA 0.388 56.731 56.400 -0.096 0.000 0.845 125 E CB 0.110 29.810 29.700 0.001 0.000 0.782 125 E HN 0.251 nan 8.360 nan 0.000 0.491 126 R N -0.046 120.418 120.500 -0.060 0.000 2.092 126 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 126 R C 0.981 177.221 176.300 -0.100 0.000 1.140 126 R CA 1.759 57.832 56.100 -0.045 0.000 0.910 126 R CB -0.416 29.877 30.300 -0.012 0.000 0.822 126 R HN 0.143 nan 8.270 nan 0.000 0.433 127 V N -1.558 118.241 119.914 -0.192 0.000 3.561 127 V HA 0.221 4.341 4.120 -0.000 0.000 0.290 127 V C 0.810 176.635 176.094 -0.449 0.000 1.052 127 V CA -0.486 61.569 62.300 -0.409 0.000 0.973 127 V CB 1.001 32.403 31.823 -0.701 0.000 1.243 127 V HN 0.285 nan 8.190 nan 0.000 0.432 128 K N -0.517 119.459 120.400 -0.706 0.000 2.137 128 K HA 0.156 4.476 4.320 -0.000 0.000 0.202 128 K C -0.003 176.516 176.600 -0.134 0.000 1.052 128 K CA 1.038 57.195 56.287 -0.217 0.000 0.961 128 K CB -0.038 32.569 32.500 0.179 0.000 0.741 128 K HN 0.505 nan 8.250 nan 0.000 0.452 129 K N 0.378 120.670 120.400 -0.181 0.000 2.463 129 K HA 0.169 4.489 4.320 -0.000 0.000 0.255 129 K C -2.155 174.466 176.600 0.035 0.000 0.942 129 K CA -2.132 54.182 56.287 0.044 0.000 0.814 129 K CB 1.955 34.588 32.500 0.222 0.000 1.122 129 K HN -0.233 nan 8.250 nan 0.000 0.425 130 P HA -0.303 nan 4.420 nan 0.000 0.206 130 P C 0.097 177.398 177.300 0.001 0.000 1.142 130 P CA 1.515 64.587 63.100 -0.047 0.000 0.946 130 P CB 0.112 31.765 31.700 -0.078 0.000 0.777 131 E N -1.204 118.949 120.200 -0.078 0.000 3.187 131 E HA -0.061 4.289 4.350 -0.000 0.000 0.297 131 E C -0.004 176.494 176.600 -0.170 0.000 1.515 131 E CA 0.003 56.300 56.400 -0.172 0.000 1.641 131 E CB -1.508 28.001 29.700 -0.319 0.000 1.314 131 E HN 0.467 nan 8.360 nan 0.000 0.462 132 W N 1.274 122.696 121.300 0.203 0.000 0.655 132 W HA 0.075 4.735 4.660 -0.000 0.000 0.149 132 W C 0.165 177.069 176.519 0.642 0.000 0.639 132 W CA -0.616 56.974 57.345 0.407 0.000 0.626 132 W CB 0.532 30.203 29.460 0.351 0.000 0.715 132 W HN 0.175 nan 8.180 nan 0.000 0.353 133 V N 1.220 121.510 119.914 0.627 0.000 3.388 133 V HA -0.033 4.087 4.120 -0.000 0.000 0.301 133 V C 0.389 176.777 176.094 0.489 0.000 1.160 133 V CA 0.673 63.264 62.300 0.485 0.000 1.277 133 V CB 0.844 32.803 31.823 0.227 0.000 1.018 133 V HN 0.145 nan 8.190 nan 0.000 0.504 134 I N 3.181 123.987 120.570 0.392 0.000 3.241 134 I HA 0.356 4.526 4.170 -0.000 0.000 0.333 134 I C 0.336 176.522 176.117 0.116 0.000 1.534 134 I CA -0.526 60.920 61.300 0.243 0.000 0.979 134 I CB 0.143 38.289 38.000 0.242 0.000 1.497 134 I HN 0.708 nan 8.210 nan 0.000 0.530 135 L N 0.799 122.081 121.223 0.099 0.000 2.510 135 L HA -0.067 4.273 4.340 -0.000 0.000 0.300 135 L C 1.133 177.878 176.870 -0.208 0.000 1.283 135 L CA 0.989 55.812 54.840 -0.028 0.000 0.834 135 L CB 0.589 42.680 42.059 0.053 0.000 1.085 135 L HN 0.202 nan 8.230 nan 0.000 0.545 136 I N -0.405 119.952 120.570 -0.355 0.000 4.760 136 I HA 0.494 4.664 4.170 -0.000 0.000 0.197 136 I C 0.587 176.092 176.117 -1.019 0.000 1.545 136 I CA -0.041 60.989 61.300 -0.450 0.000 1.246 136 I CB 1.605 39.437 38.000 -0.280 0.000 1.667 136 I HN 0.599 nan 8.210 nan 0.000 0.669 137 G N 0.708 109.062 108.800 -0.742 0.000 4.034 137 G HA2 0.378 4.338 3.960 -0.000 0.000 0.243 137 G HA3 0.378 4.338 3.960 -0.000 0.000 0.243 137 G C -0.455 174.373 174.900 -0.119 0.000 3.856 137 G CA 0.306 44.940 45.100 -0.778 0.000 0.558 137 G HN 0.482 nan 8.290 nan 0.000 0.231 138 V N -3.028 116.797 119.914 -0.149 0.000 3.001 138 V HA 0.693 4.813 4.120 -0.000 0.000 0.228 138 V C 1.250 177.326 176.094 -0.031 0.000 1.204 138 V CA 0.145 62.415 62.300 -0.051 0.000 1.247 138 V CB 0.619 32.413 31.823 -0.049 0.000 1.093 138 V HN 1.795 nan 8.190 nan 0.000 0.504 139 C N 1.976 121.252 119.300 -0.040 0.000 0.470 139 C HA -0.006 4.454 4.460 -0.000 0.000 0.056 139 C C 1.384 176.438 174.990 0.107 0.000 0.196 139 C CA 0.231 59.298 59.018 0.082 0.000 0.660 139 C CB -1.366 26.447 27.740 0.123 0.000 3.193 139 C HN 1.255 nan 8.230 nan 0.000 1.106 140 T N 1.778 116.423 114.554 0.151 0.000 3.098 140 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 140 T C 1.384 176.165 174.700 0.135 0.000 1.145 140 T CA 1.946 64.115 62.100 0.116 0.000 1.092 140 T CB -0.321 68.616 68.868 0.114 0.000 0.908 140 T HN 0.973 nan 8.240 nan 0.000 0.526 141 H N 0.816 119.932 119.070 0.076 0.000 2.281 141 H HA 0.176 4.732 4.556 -0.000 0.000 0.310 141 H C 1.460 176.834 175.328 0.077 0.000 1.052 141 H CA 1.283 57.377 56.048 0.076 0.000 1.331 141 H CB -0.055 29.759 29.762 0.086 0.000 1.419 141 H HN 0.329 nan 8.280 nan 0.000 0.518 142 L N -1.871 119.334 121.223 -0.030 0.000 3.058 142 L HA 0.321 4.661 4.340 -0.000 0.000 0.179 142 L C 1.355 178.228 176.870 0.006 0.000 1.400 142 L CA 0.628 55.426 54.840 -0.070 0.000 1.241 142 L CB 0.478 42.541 42.059 0.006 0.000 1.515 142 L HN 0.493 nan 8.230 nan 0.000 0.724 143 G N -1.151 107.668 108.800 0.032 0.000 5.580 143 G HA2 0.134 4.094 3.960 -0.000 0.000 0.197 143 G HA3 0.134 4.094 3.960 -0.000 0.000 0.197 143 G C -0.816 174.093 174.900 0.015 0.000 0.741 143 G CA -0.297 44.815 45.100 0.019 0.000 0.692 143 G HN 0.241 nan 8.290 nan 0.000 0.300 144 c N 2.574 121.180 118.600 0.011 0.000 2.322 144 c HA 0.450 5.020 4.570 -0.000 0.000 0.343 144 c C 1.330 175.401 174.090 -0.030 0.000 1.190 144 c CA -0.954 55.361 56.329 -0.025 0.000 1.704 144 c CB -0.617 41.846 42.510 -0.080 0.000 2.293 144 c HN 0.661 nan 8.230 nan 0.000 0.523 145 V N 4.153 124.056 119.914 -0.018 0.000 2.452 145 V HA 0.175 4.295 4.120 -0.000 0.000 0.286 145 V C -2.260 173.796 176.094 -0.063 0.000 0.995 145 V CA -0.973 61.332 62.300 0.008 0.000 1.116 145 V CB -0.591 31.253 31.823 0.035 0.000 0.954 145 V HN 0.689 nan 8.190 nan 0.000 0.473 146 P HA 0.307 nan 4.420 nan 0.000 0.268 146 P C 0.206 177.340 177.300 -0.277 0.000 1.204 146 P CA -0.096 62.923 63.100 -0.136 0.000 0.768 146 P CB 0.481 32.028 31.700 -0.255 0.000 0.842 147 I N -0.707 119.773 120.570 -0.151 0.000 2.677 147 I HA 0.640 4.810 4.170 -0.000 0.000 0.305 147 I C 0.086 176.224 176.117 0.035 0.000 0.988 147 I CA -1.493 59.722 61.300 -0.141 0.000 1.260 147 I CB 1.229 39.190 38.000 -0.064 0.000 1.410 147 I HN 0.203 nan 8.210 nan 0.000 0.523 148 A N 3.692 126.495 122.820 -0.028 0.000 2.476 148 A HA 0.163 4.483 4.320 -0.000 0.000 0.275 148 A C 0.327 177.970 177.584 0.098 0.000 1.133 148 A CA -0.169 51.906 52.037 0.064 0.000 0.797 148 A CB -1.361 17.628 19.000 -0.019 0.000 1.081 148 A HN 0.910 nan 8.150 nan 0.000 0.510 149 N N 0.692 119.468 118.700 0.127 0.000 2.684 149 N HA -0.171 4.569 4.740 -0.000 0.000 0.284 149 N C 0.457 176.025 175.510 0.096 0.000 1.067 149 N CA 1.138 54.242 53.050 0.089 0.000 0.791 149 N CB -0.655 37.850 38.487 0.029 0.000 0.934 149 N HN 0.915 nan 8.380 nan 0.000 0.566 150 A N -1.052 121.862 122.820 0.156 0.000 2.427 150 A HA 0.569 4.889 4.320 -0.000 0.000 0.225 150 A C 1.455 179.081 177.584 0.069 0.000 1.257 150 A CA 0.634 52.746 52.037 0.124 0.000 0.985 150 A CB 0.445 19.546 19.000 0.168 0.000 1.136 150 A HN 0.558 nan 8.150 nan 0.000 0.538 151 G N -0.325 108.546 108.800 0.119 0.000 3.411 151 G HA2 0.435 4.395 3.960 -0.000 0.000 0.186 151 G HA3 0.435 4.395 3.960 -0.000 0.000 0.186 151 G C -0.271 174.616 174.900 -0.022 0.000 1.766 151 G CA 0.380 45.464 45.100 -0.027 0.000 0.971 151 G HN 0.174 nan 8.290 nan 0.000 0.590 152 D N -1.676 118.725 120.400 0.002 0.000 2.538 152 D HA 0.470 5.110 4.640 -0.000 0.000 0.262 152 D C 1.305 177.450 176.300 -0.259 0.000 1.186 152 D CA -0.644 53.087 54.000 -0.447 0.000 1.090 152 D CB 0.184 40.248 40.800 -1.227 0.000 1.187 152 D HN 0.082 nan 8.370 nan 0.000 0.614 153 F N 0.036 119.946 119.950 -0.066 0.000 2.703 153 F HA -0.364 4.163 4.527 -0.000 0.000 0.237 153 F C 2.039 177.848 175.800 0.014 0.000 1.387 153 F CA 1.921 59.908 58.000 -0.021 0.000 1.850 153 F CB -1.806 37.179 39.000 -0.024 0.000 0.553 153 F HN 0.423 nan 8.300 nan 0.000 0.364 154 G N -1.842 107.096 108.800 0.230 0.000 2.624 154 G HA2 0.384 4.344 3.960 -0.000 0.000 0.216 154 G HA3 0.384 4.344 3.960 -0.000 0.000 0.216 154 G C 1.502 176.438 174.900 0.059 0.000 1.274 154 G CA 1.359 46.526 45.100 0.111 0.000 0.856 154 G HN 1.047 nan 8.290 nan 0.000 0.555 155 G N -1.807 107.033 108.800 0.068 0.000 3.680 155 G HA2 0.194 4.154 3.960 -0.000 0.000 0.211 155 G HA3 0.194 4.154 3.960 -0.000 0.000 0.211 155 G C 0.217 175.257 174.900 0.233 0.000 1.509 155 G CA -0.430 44.712 45.100 0.069 0.000 0.868 155 G HN 0.312 nan 8.290 nan 0.000 0.759 156 Y N -0.138 120.322 120.300 0.266 0.000 2.945 156 Y HA 0.175 4.725 4.550 0.000 0.000 0.350 156 Y C 0.037 176.212 175.900 0.457 0.000 1.279 156 Y CA 0.862 59.165 58.100 0.338 0.000 1.475 156 Y CB 0.181 38.878 38.460 0.396 0.000 1.330 156 Y HN 0.336 nan 8.280 nan 0.000 0.661 157 Y N 1.662 122.216 120.300 0.423 0.000 2.125 157 Y HA 0.156 4.706 4.550 -0.000 0.000 0.312 157 Y C -1.221 174.734 175.900 0.091 0.000 1.227 157 Y CA -1.718 56.481 58.100 0.165 0.000 1.527 157 Y CB -0.473 38.018 38.460 0.052 0.000 1.308 157 Y HN 0.801 nan 8.280 nan 0.000 0.375 158 C N 10.328 129.506 119.300 -0.203 0.000 2.566 158 C HA 0.522 4.982 4.460 -0.000 0.000 0.393 158 C C -1.572 172.918 174.990 -0.833 0.000 1.309 158 C CA -1.208 57.602 59.018 -0.345 0.000 1.801 158 C CB -0.040 27.670 27.740 -0.049 0.000 2.493 158 C HN 0.778 nan 8.230 nan 0.000 0.575 159 P HA 0.142 nan 4.420 nan 0.000 0.194 159 P C 1.390 178.456 177.300 -0.390 0.000 1.105 159 P CA 1.268 63.997 63.100 -0.619 0.000 0.797 159 P CB -0.206 31.272 31.700 -0.370 0.000 0.687 160 c N -1.988 116.479 118.600 -0.222 0.000 5.699 160 c HA -0.251 4.319 4.570 -0.000 0.000 0.324 160 c C 1.810 175.917 174.090 0.029 0.000 2.359 160 c CA 2.456 58.729 56.329 -0.093 0.000 2.178 160 c CB -2.435 40.025 42.510 -0.083 0.000 3.128 160 c HN 0.777 nan 8.230 nan 0.000 0.327 161 H N -4.266 114.773 119.070 -0.053 0.000 4.650 161 H HA 0.462 5.018 4.556 -0.000 0.000 0.105 161 H C 0.347 175.646 175.328 -0.048 0.000 1.279 161 H CA 0.372 56.405 56.048 -0.026 0.000 0.993 161 H CB -0.080 29.686 29.762 0.005 0.000 1.144 161 H HN 0.789 nan 8.280 nan 0.000 0.146 162 G N -0.240 108.458 108.800 -0.170 0.000 2.617 162 G HA2 0.477 4.437 3.960 -0.000 0.000 0.305 162 G HA3 0.477 4.437 3.960 -0.000 0.000 0.305 162 G C -1.487 173.328 174.900 -0.143 0.000 1.436 162 G CA 0.080 45.120 45.100 -0.099 0.000 1.036 162 G HN 0.877 nan 8.290 nan 0.000 0.589 163 S N 1.378 116.963 115.700 -0.192 0.000 2.580 163 S HA 0.633 5.103 4.470 -0.000 0.000 0.281 163 S C -1.431 173.028 174.600 -0.236 0.000 1.129 163 S CA -0.673 57.402 58.200 -0.209 0.000 0.862 163 S CB 0.911 63.937 63.200 -0.290 0.000 1.090 163 S HN 0.845 nan 8.310 nan 0.000 0.451 164 H N 0.896 119.910 119.070 -0.093 0.000 2.595 164 H HA 0.830 5.386 4.556 -0.000 0.000 0.346 164 H C -0.904 174.273 175.328 -0.251 0.000 1.181 164 H CA -0.118 55.945 56.048 0.025 0.000 1.242 164 H CB 1.277 31.163 29.762 0.207 0.000 1.652 164 H HN 0.645 nan 8.280 nan 0.000 0.548 165 Y N -1.082 119.501 120.300 0.471 0.000 2.967 165 Y HA 0.207 4.757 4.550 -0.000 0.000 0.311 165 Y C -0.588 175.541 175.900 0.383 0.000 1.555 165 Y CA -0.831 57.503 58.100 0.390 0.000 1.084 165 Y CB 1.048 39.788 38.460 0.466 0.000 1.508 165 Y HN 0.760 nan 8.280 nan 0.000 0.457 166 D N -0.771 119.929 120.400 0.499 0.000 3.374 166 D HA 0.510 5.150 4.640 -0.000 0.000 0.259 166 D C 0.415 176.712 176.300 -0.006 0.000 1.376 166 D CA -0.037 54.113 54.000 0.249 0.000 1.030 166 D CB -0.024 40.900 40.800 0.207 0.000 1.281 166 D HN 0.491 nan 8.370 nan 0.000 0.637 167 A N -0.502 122.311 122.820 -0.013 0.000 2.081 167 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 167 A C 1.741 179.316 177.584 -0.015 0.000 1.158 167 A CA 1.337 53.317 52.037 -0.096 0.000 0.724 167 A CB -0.669 18.318 19.000 -0.022 0.000 0.826 167 A HN 0.457 nan 8.150 nan 0.000 0.463 168 S N -2.409 113.331 115.700 0.066 0.000 2.524 168 S HA 0.391 4.861 4.470 -0.000 0.000 0.216 168 S C 1.605 176.301 174.600 0.159 0.000 0.987 168 S CA 1.091 59.351 58.200 0.100 0.000 0.909 168 S CB 0.101 63.359 63.200 0.097 0.000 0.781 168 S HN 1.689 nan 8.310 nan 0.000 0.521 169 G N 2.656 111.602 108.800 0.243 0.000 2.454 169 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.225 169 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.225 169 G C 0.262 175.387 174.900 0.376 0.000 1.138 169 G CA -0.159 45.172 45.100 0.384 0.000 0.667 169 G HN 0.897 nan 8.290 nan 0.000 0.512 170 R N 0.976 121.631 120.500 0.258 0.000 2.474 170 R HA 0.254 4.594 4.340 -0.000 0.000 0.275 170 R C 0.599 177.099 176.300 0.334 0.000 0.945 170 R CA 0.597 56.842 56.100 0.242 0.000 1.115 170 R CB 0.213 30.600 30.300 0.145 0.000 0.874 170 R HN 0.802 nan 8.270 nan 0.000 0.421 171 I N 2.636 123.385 120.570 0.298 0.000 2.496 171 I HA 0.043 4.213 4.170 -0.000 0.000 0.285 171 I C 0.926 177.061 176.117 0.031 0.000 1.080 171 I CA -0.151 61.222 61.300 0.122 0.000 1.404 171 I CB 0.593 38.596 38.000 0.005 0.000 1.403 171 I HN 0.816 nan 8.210 nan 0.000 0.539 172 R N 5.112 125.604 120.500 -0.015 0.000 2.310 172 R HA 0.239 4.579 4.340 -0.000 0.000 0.199 172 R C 1.372 177.621 176.300 -0.085 0.000 0.891 172 R CA -0.271 55.781 56.100 -0.080 0.000 1.060 172 R CB -0.054 30.133 30.300 -0.188 0.000 1.188 172 R HN 0.542 nan 8.270 nan 0.000 0.607 173 K N 1.036 121.433 120.400 -0.005 0.000 2.214 173 K HA 0.208 4.528 4.320 -0.000 0.000 0.210 173 K C 1.107 177.729 176.600 0.036 0.000 1.036 173 K CA 0.787 57.108 56.287 0.056 0.000 0.958 173 K CB 0.291 32.928 32.500 0.230 0.000 0.973 173 K HN 0.148 nan 8.250 nan 0.000 0.466 174 G N 0.239 109.047 108.800 0.012 0.000 2.945 174 G HA2 0.161 4.121 3.960 -0.000 0.000 0.156 174 G HA3 0.161 4.121 3.960 -0.000 0.000 0.156 174 G C -1.823 173.033 174.900 -0.072 0.000 1.375 174 G CA -0.542 44.543 45.100 -0.026 0.000 1.039 174 G HN 0.085 nan 8.290 nan 0.000 0.586 175 P HA 0.070 nan 4.420 nan 0.000 0.217 175 P C 0.811 178.069 177.300 -0.070 0.000 1.148 175 P CA 1.275 64.250 63.100 -0.208 0.000 0.828 175 P CB -0.130 31.180 31.700 -0.649 0.000 0.783 176 A N 0.529 123.313 122.820 -0.061 0.000 2.511 176 A HA 0.221 4.541 4.320 -0.000 0.000 0.242 176 A C -1.313 176.324 177.584 0.088 0.000 1.069 176 A CA -0.590 51.513 52.037 0.109 0.000 0.763 176 A CB -0.260 18.800 19.000 0.100 0.000 1.001 176 A HN 0.105 nan 8.150 nan 0.000 0.498 177 P HA 0.187 nan 4.420 nan 0.000 0.232 177 P C -0.116 177.229 177.300 0.074 0.000 1.170 177 P CA 0.547 63.696 63.100 0.082 0.000 0.824 177 P CB 0.242 31.989 31.700 0.080 0.000 0.896 178 L N -0.813 120.467 121.223 0.095 0.000 2.301 178 L HA 0.415 4.755 4.340 -0.000 0.000 0.264 178 L C 1.110 178.058 176.870 0.131 0.000 1.016 178 L CA -0.961 53.932 54.840 0.088 0.000 0.821 178 L CB 1.151 43.248 42.059 0.063 0.000 1.346 178 L HN -0.330 nan 8.230 nan 0.000 0.429 179 N N 0.843 119.609 118.700 0.109 0.000 2.573 179 N HA 0.103 4.843 4.740 -0.000 0.000 0.187 179 N C 0.146 175.728 175.510 0.120 0.000 1.107 179 N CA 0.425 53.558 53.050 0.138 0.000 0.918 179 N CB -0.083 38.459 38.487 0.092 0.000 0.966 179 N HN 0.400 nan 8.380 nan 0.000 0.448 180 L N -0.906 120.357 121.223 0.067 0.000 0.593 180 L HA -0.228 4.112 4.340 -0.000 0.000 0.356 180 L C -0.813 176.031 176.870 -0.043 0.000 0.947 180 L CA 0.168 54.986 54.840 -0.037 0.000 1.223 180 L CB -0.189 41.772 42.059 -0.164 0.000 0.037 180 L HN 0.316 nan 8.230 nan 0.000 0.092 181 E N -0.020 120.127 120.200 -0.089 0.000 2.307 181 E HA 0.583 4.933 4.350 -0.000 0.000 0.280 181 E C -1.028 175.504 176.600 -0.112 0.000 0.900 181 E CA -0.839 55.514 56.400 -0.079 0.000 0.790 181 E CB 2.350 32.012 29.700 -0.063 0.000 1.261 181 E HN 0.596 nan 8.360 nan 0.000 0.405 182 V N 1.323 121.184 119.914 -0.088 0.000 2.376 182 V HA 0.531 4.651 4.120 -0.000 0.000 0.287 182 V C -2.636 173.405 176.094 -0.087 0.000 1.015 182 V CA -2.024 60.217 62.300 -0.097 0.000 0.834 182 V CB 0.792 32.587 31.823 -0.045 0.000 1.001 182 V HN 0.569 nan 8.190 nan 0.000 0.428 183 P HA 0.192 nan 4.420 nan 0.000 0.263 183 P C 1.098 178.351 177.300 -0.078 0.000 1.175 183 P CA 0.836 63.839 63.100 -0.161 0.000 0.761 183 P CB 0.655 32.165 31.700 -0.316 0.000 0.794 184 S N 2.014 117.698 115.700 -0.027 0.000 4.152 184 S HA -0.343 4.127 4.470 -0.000 0.000 0.538 184 S C 0.931 175.648 174.600 0.195 0.000 1.066 184 S CA 2.132 60.365 58.200 0.056 0.000 3.499 184 S CB -1.444 61.779 63.200 0.038 0.000 2.223 184 S HN 0.862 nan 8.310 nan 0.000 0.462 185 Y N 0.170 120.478 120.300 0.014 0.000 3.397 185 Y HA 0.086 4.636 4.550 -0.000 0.000 0.368 185 Y C -0.288 175.702 175.900 0.150 0.000 0.970 185 Y CA 1.091 59.238 58.100 0.079 0.000 0.953 185 Y CB -0.682 37.858 38.460 0.134 0.000 1.246 185 Y HN 0.364 nan 8.280 nan 0.000 0.449 186 E N 2.051 122.290 120.200 0.065 0.000 2.820 186 E HA 0.027 4.377 4.350 -0.000 0.000 0.251 186 E C 0.347 176.921 176.600 -0.043 0.000 0.944 186 E CA 1.224 57.650 56.400 0.045 0.000 0.955 186 E CB -0.046 29.681 29.700 0.046 0.000 0.904 186 E HN 0.450 nan 8.360 nan 0.000 0.513 187 F N 2.178 121.952 119.950 -0.294 0.000 2.202 187 F HA 0.110 4.637 4.527 -0.000 0.000 0.266 187 F C 1.848 177.551 175.800 -0.162 0.000 1.173 187 F CA 0.584 58.413 58.000 -0.285 0.000 1.075 187 F CB 0.109 38.899 39.000 -0.349 0.000 1.046 187 F HN 0.549 nan 8.300 nan 0.000 0.531 188 T N -2.403 112.215 114.554 0.107 0.000 3.865 188 T HA 0.006 4.356 4.350 -0.000 0.000 0.335 188 T C -0.610 174.110 174.700 0.034 0.000 0.914 188 T CA 0.328 62.451 62.100 0.037 0.000 1.194 188 T CB -0.638 68.232 68.868 0.003 0.000 1.003 188 T HN 0.371 nan 8.240 nan 0.000 0.618 189 S N 0.881 116.607 115.700 0.044 0.000 2.625 189 S HA 0.506 4.976 4.470 -0.000 0.000 0.271 189 S C 0.418 175.032 174.600 0.024 0.000 1.161 189 S CA 0.021 58.237 58.200 0.025 0.000 0.820 189 S CB 1.758 64.971 63.200 0.021 0.000 1.137 189 S HN 0.271 nan 8.310 nan 0.000 0.470 190 D N 1.469 121.879 120.400 0.016 0.000 2.104 190 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 190 D C 1.097 177.433 176.300 0.060 0.000 0.994 190 D CA 2.202 56.221 54.000 0.031 0.000 0.830 190 D CB -0.823 40.034 40.800 0.094 0.000 0.959 190 D HN 0.705 nan 8.370 nan 0.000 0.452 191 D N -0.439 119.999 120.400 0.063 0.000 2.224 191 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 191 D C 1.341 177.656 176.300 0.025 0.000 0.965 191 D CA 0.511 54.547 54.000 0.059 0.000 0.852 191 D CB -0.128 40.703 40.800 0.052 0.000 0.947 191 D HN 0.245 nan 8.370 nan 0.000 0.494 192 M N -0.034 119.575 119.600 0.016 0.000 2.823 192 M HA 0.570 5.050 4.480 -0.000 0.000 0.282 192 M C -0.161 176.091 176.300 -0.080 0.000 1.177 192 M CA -1.087 54.194 55.300 -0.031 0.000 0.871 192 M CB 2.391 34.974 32.600 -0.029 0.000 1.595 192 M HN -0.066 nan 8.290 nan 0.000 0.524 193 V N -0.102 119.695 119.914 -0.194 0.000 3.307 193 V HA 0.444 4.564 4.120 -0.000 0.000 0.283 193 V C -1.434 174.478 176.094 -0.304 0.000 1.618 193 V CA -0.380 61.674 62.300 -0.409 0.000 1.052 193 V CB 2.462 33.712 31.823 -0.955 0.000 1.200 193 V HN 0.889 nan 8.190 nan 0.000 0.468 194 I N 1.262 121.643 120.570 -0.314 0.000 3.780 194 I HA 0.913 5.083 4.170 -0.000 0.000 0.271 194 I C -0.082 175.958 176.117 -0.129 0.000 0.736 194 I CA 0.241 61.435 61.300 -0.178 0.000 2.760 194 I CB 1.135 39.087 38.000 -0.080 0.000 1.523 194 I HN 1.482 nan 8.210 nan 0.000 0.513 195 V N -1.099 118.780 119.914 -0.058 0.000 4.997 195 V HA 0.563 4.683 4.120 -0.000 0.000 0.232 195 V C -0.405 175.654 176.094 -0.059 0.000 1.225 195 V CA -0.774 61.504 62.300 -0.037 0.000 1.310 195 V CB -0.736 31.106 31.823 0.031 0.000 0.629 195 V HN 2.171 nan 8.190 nan 0.000 0.468 196 G N 0.000 108.753 108.800 -0.078 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925