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 1ntk_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 0.000 174.618 174.600 0.031 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.228 63.200 0.046 0.000 0.593 2 H N 1.718 120.791 119.070 0.005 0.000 2.556 2 H HA 0.193 4.749 4.556 -0.000 0.000 0.268 2 H C 1.282 176.615 175.328 0.007 0.000 0.996 2 H CA 1.509 57.561 56.048 0.006 0.000 1.157 2 H CB -0.738 29.027 29.762 0.006 0.000 1.355 2 H HN 0.521 nan 8.280 nan 0.000 0.597 3 T N -1.936 112.351 114.554 -0.445 0.000 3.169 3 T HA 0.028 4.378 4.350 -0.000 0.000 0.250 3 T C 0.627 175.244 174.700 -0.138 0.000 1.111 3 T CA 0.070 61.963 62.100 -0.345 0.000 1.010 3 T CB 0.063 68.731 68.868 -0.334 0.000 0.984 3 T HN 0.125 nan 8.240 nan 0.000 0.537 4 D N 1.160 121.511 120.400 -0.082 0.000 2.354 4 D HA 0.215 4.855 4.640 -0.000 0.000 0.209 4 D C 0.456 176.745 176.300 -0.018 0.000 1.015 4 D CA 0.045 54.023 54.000 -0.036 0.000 0.867 4 D CB 0.108 40.898 40.800 -0.016 0.000 0.933 4 D HN 0.482 nan 8.370 nan 0.000 0.520 5 I N 1.910 122.473 120.570 -0.012 0.000 2.293 5 I HA 0.007 4.177 4.170 -0.000 0.000 0.299 5 I C 0.758 176.885 176.117 0.016 0.000 1.153 5 I CA -0.042 61.267 61.300 0.016 0.000 1.302 5 I CB 0.165 38.194 38.000 0.049 0.000 1.460 5 I HN -0.326 nan 8.210 nan 0.000 0.552 6 K N 5.612 126.021 120.400 0.015 0.000 2.110 6 K HA 0.456 4.776 4.320 -0.000 0.000 0.263 6 K C -0.691 175.934 176.600 0.040 0.000 0.975 6 K CA -0.619 55.682 56.287 0.023 0.000 0.895 6 K CB 1.644 34.153 32.500 0.015 0.000 1.060 6 K HN 0.234 nan 8.250 nan 0.000 0.448 7 V N 5.011 124.964 119.914 0.065 0.000 2.488 7 V HA 0.146 4.266 4.120 -0.000 0.000 0.277 7 V C -2.004 174.147 176.094 0.095 0.000 1.046 7 V CA -1.535 60.830 62.300 0.108 0.000 0.986 7 V CB 0.416 32.333 31.823 0.157 0.000 0.989 7 V HN 0.793 nan 8.190 nan 0.000 0.475 8 P HA 0.078 nan 4.420 nan 0.000 0.266 8 P C -0.367 176.843 177.300 -0.149 0.000 1.195 8 P CA -0.139 62.905 63.100 -0.093 0.000 0.768 8 P CB 0.295 31.873 31.700 -0.203 0.000 0.838 9 D N 0.808 121.143 120.400 -0.109 0.000 2.455 9 D HA 0.015 4.655 4.640 -0.000 0.000 0.241 9 D C -0.320 175.890 176.300 -0.150 0.000 1.138 9 D CA 0.338 54.317 54.000 -0.034 0.000 0.877 9 D CB 0.147 40.947 40.800 -0.000 0.000 1.187 9 D HN 0.238 nan 8.370 nan 0.000 0.451 10 F N 1.405 121.410 119.950 0.092 0.000 2.706 10 F HA 0.148 4.675 4.527 -0.000 0.000 0.313 10 F C 2.258 178.151 175.800 0.155 0.000 1.096 10 F CA -0.362 57.741 58.000 0.171 0.000 1.219 10 F CB 0.255 39.327 39.000 0.121 0.000 1.051 10 F HN 0.335 nan 8.300 nan 0.000 0.568 11 S N -0.046 115.782 115.700 0.213 0.000 2.428 11 S HA -0.282 4.188 4.470 -0.000 0.000 0.240 11 S C 1.527 176.167 174.600 0.066 0.000 1.036 11 S CA 1.760 60.030 58.200 0.118 0.000 1.009 11 S CB -0.299 62.935 63.200 0.057 0.000 0.803 11 S HN 0.340 nan 8.310 nan 0.000 0.486 12 D N -0.850 119.561 120.400 0.020 0.000 2.378 12 D HA 0.015 4.655 4.640 -0.000 0.000 0.227 12 D C 0.565 176.633 176.300 -0.386 0.000 1.012 12 D CA 0.700 54.570 54.000 -0.216 0.000 0.905 12 D CB 0.085 40.658 40.800 -0.378 0.000 0.895 12 D HN 0.574 nan 8.370 nan 0.000 0.532 13 Y N -1.248 119.110 120.300 0.096 0.000 2.459 13 Y HA 0.293 4.843 4.550 -0.000 0.000 0.271 13 Y C 0.741 176.684 175.900 0.072 0.000 1.063 13 Y CA -0.566 57.593 58.100 0.098 0.000 1.216 13 Y CB 0.362 38.926 38.460 0.173 0.000 1.335 13 Y HN -0.354 nan 8.280 nan 0.000 0.550 14 R N 2.209 122.840 120.500 0.218 0.000 2.623 14 R HA 0.153 4.493 4.340 -0.000 0.000 0.271 14 R C 0.155 176.489 176.300 0.057 0.000 1.043 14 R CA -0.161 56.010 56.100 0.117 0.000 1.083 14 R CB 0.456 30.814 30.300 0.097 0.000 0.974 14 R HN 0.090 nan 8.270 nan 0.000 0.436 15 R N 3.722 124.239 120.500 0.028 0.000 2.679 15 R HA -0.012 4.328 4.340 -0.000 0.000 0.268 15 R C -1.660 174.632 176.300 -0.013 0.000 1.044 15 R CA -1.280 54.816 56.100 -0.007 0.000 1.105 15 R CB 0.078 30.363 30.300 -0.024 0.000 0.989 15 R HN 0.465 nan 8.270 nan 0.000 0.447 16 P HA -0.108 nan 4.420 nan 0.000 0.220 16 P C 0.164 177.449 177.300 -0.025 0.000 1.148 16 P CA 1.132 64.216 63.100 -0.027 0.000 0.803 16 P CB 0.262 31.937 31.700 -0.042 0.000 0.782 17 E N -1.290 118.891 120.200 -0.032 0.000 2.511 17 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 17 E C 0.959 177.549 176.600 -0.016 0.000 1.066 17 E CA 0.435 56.819 56.400 -0.026 0.000 0.871 17 E CB -0.271 29.410 29.700 -0.033 0.000 0.863 17 E HN 0.082 nan 8.360 nan 0.000 0.520 18 V N 0.490 120.398 119.914 -0.011 0.000 3.253 18 V HA 0.116 4.235 4.120 -0.000 0.000 0.320 18 V C 1.143 177.242 176.094 0.008 0.000 1.442 18 V CA 0.103 62.401 62.300 -0.004 0.000 1.097 18 V CB 0.099 31.918 31.823 -0.008 0.000 1.008 18 V HN 0.276 nan 8.190 nan 0.000 0.463 19 L N -0.497 120.731 121.223 0.008 0.000 2.240 19 L HA 0.111 4.451 4.340 -0.000 0.000 0.211 19 L C 0.958 177.838 176.870 0.017 0.000 1.106 19 L CA 0.873 55.724 54.840 0.018 0.000 0.793 19 L CB 0.075 42.140 42.059 0.011 0.000 0.927 19 L HN 0.326 nan 8.230 nan 0.000 0.446 20 D N -0.659 119.747 120.400 0.009 0.000 2.317 20 D HA 0.044 4.684 4.640 -0.000 0.000 0.252 20 D C 0.935 177.241 176.300 0.010 0.000 1.174 20 D CA 0.223 54.228 54.000 0.008 0.000 0.866 20 D CB 1.736 42.538 40.800 0.003 0.000 1.127 20 D HN -0.156 nan 8.370 nan 0.000 0.467 21 S N 1.413 117.122 115.700 0.014 0.000 2.481 21 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 21 S C 1.733 176.339 174.600 0.009 0.000 0.996 21 S CA 1.220 59.428 58.200 0.015 0.000 0.942 21 S CB 0.070 63.281 63.200 0.018 0.000 0.768 21 S HN 0.736 nan 8.310 nan 0.000 0.520 22 T N -1.399 113.159 114.554 0.007 0.000 3.086 22 T HA 0.284 4.634 4.350 -0.000 0.000 0.250 22 T C 0.345 175.046 174.700 0.003 0.000 1.074 22 T CA -0.141 61.962 62.100 0.005 0.000 0.988 22 T CB 0.094 68.964 68.868 0.004 0.000 0.988 22 T HN 0.010 nan 8.240 nan 0.000 0.530 23 K N 2.034 122.435 120.400 0.002 0.000 2.213 23 K HA 0.478 4.798 4.320 -0.000 0.000 0.270 23 K C -0.318 176.282 176.600 -0.000 0.000 1.002 23 K CA -0.395 55.892 56.287 0.000 0.000 0.868 23 K CB 1.696 34.196 32.500 -0.001 0.000 1.093 23 K HN 0.090 nan 8.250 nan 0.000 0.454 24 S N 1.124 116.824 115.700 -0.000 0.000 2.549 24 S HA -0.019 4.451 4.470 -0.000 0.000 0.286 24 S C 1.052 175.650 174.600 -0.003 0.000 1.314 24 S CA -0.421 57.778 58.200 -0.001 0.000 1.062 24 S CB 0.389 63.589 63.200 0.000 0.000 0.865 24 S HN 0.651 nan 8.310 nan 0.000 0.498 25 S N 4.522 120.220 115.700 -0.004 0.000 2.527 25 S HA 0.080 4.550 4.470 -0.000 0.000 0.222 25 S C 1.429 176.027 174.600 -0.004 0.000 0.985 25 S CA -0.006 58.190 58.200 -0.007 0.000 0.921 25 S CB -0.046 63.147 63.200 -0.011 0.000 0.772 25 S HN 0.726 nan 8.310 nan 0.000 0.529 26 K N 1.258 121.657 120.400 -0.001 0.000 2.209 26 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 26 K C 1.805 178.408 176.600 0.004 0.000 1.048 26 K CA 1.127 57.416 56.287 0.002 0.000 0.940 26 K CB -0.041 32.461 32.500 0.004 0.000 0.729 26 K HN 0.451 nan 8.250 nan 0.000 0.451 27 E N 0.264 120.465 120.200 0.001 0.000 2.072 27 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 27 E C 1.813 178.413 176.600 0.001 0.000 0.985 27 E CA 1.484 57.885 56.400 0.002 0.000 0.801 27 E CB -0.202 29.497 29.700 -0.001 0.000 0.750 27 E HN 0.273 nan 8.360 nan 0.000 0.452 28 S N 0.127 115.826 115.700 -0.003 0.000 2.605 28 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 28 S C 1.835 176.434 174.600 -0.001 0.000 0.958 28 S CA 0.399 58.596 58.200 -0.005 0.000 0.919 28 S CB 0.464 63.655 63.200 -0.014 0.000 0.780 28 S HN 0.053 nan 8.310 nan 0.000 0.507 29 S N 2.269 117.971 115.700 0.004 0.000 2.353 29 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 29 S C 1.889 176.501 174.600 0.020 0.000 1.035 29 S CA 1.631 59.836 58.200 0.009 0.000 1.025 29 S CB -0.406 62.802 63.200 0.013 0.000 0.902 29 S HN 0.737 nan 8.310 nan 0.000 0.440 30 E N 0.942 121.159 120.200 0.028 0.000 2.028 30 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 30 E C 2.481 179.111 176.600 0.049 0.000 0.988 30 E CA 1.069 57.495 56.400 0.044 0.000 0.799 30 E CB -0.442 29.282 29.700 0.039 0.000 0.755 30 E HN 0.606 nan 8.360 nan 0.000 0.447 31 A N 1.832 124.673 122.820 0.034 0.000 1.883 31 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 31 A C 2.183 179.795 177.584 0.047 0.000 1.186 31 A CA 1.639 53.698 52.037 0.037 0.000 0.624 31 A CB -0.481 18.525 19.000 0.009 0.000 0.822 31 A HN 0.072 nan 8.150 nan 0.000 0.444 32 R N -0.383 120.128 120.500 0.019 0.000 2.062 32 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 32 R C 2.313 178.615 176.300 0.003 0.000 1.136 32 R CA 1.755 57.863 56.100 0.013 0.000 0.948 32 R CB -0.260 30.030 30.300 -0.016 0.000 0.845 32 R HN 0.506 nan 8.270 nan 0.000 0.430 33 K N -0.401 119.973 120.400 -0.043 0.000 2.057 33 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 33 K C 2.175 178.708 176.600 -0.112 0.000 1.049 33 K CA 1.337 57.513 56.287 -0.184 0.000 0.931 33 K CB -0.347 32.136 32.500 -0.030 0.000 0.714 33 K HN 0.306 nan 8.250 nan 0.000 0.440 34 G N 1.393 110.239 108.800 0.076 0.000 2.529 34 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 34 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 34 G C 1.366 176.342 174.900 0.126 0.000 1.177 34 G CA 0.961 46.145 45.100 0.140 0.000 0.773 34 G HN 0.283 nan 8.290 nan 0.000 0.573 35 F N 2.052 121.986 119.950 -0.027 0.000 2.043 35 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 35 F C 3.051 178.825 175.800 -0.044 0.000 1.121 35 F CA 2.271 60.254 58.000 -0.029 0.000 1.199 35 F CB -0.162 38.815 39.000 -0.038 0.000 0.968 35 F HN 0.188 nan 8.300 nan 0.000 0.478 36 S N -0.645 114.975 115.700 -0.133 0.000 2.382 36 S HA -0.206 4.264 4.470 -0.000 0.000 0.228 36 S C 1.656 176.141 174.600 -0.193 0.000 1.027 36 S CA 1.274 59.320 58.200 -0.257 0.000 0.991 36 S CB -0.699 62.353 63.200 -0.246 0.000 0.823 36 S HN 0.421 nan 8.310 nan 0.000 0.469 37 Y N 1.175 121.434 120.300 -0.069 0.000 2.263 37 Y HA 0.087 4.637 4.550 -0.000 0.000 0.292 37 Y C 2.210 178.056 175.900 -0.090 0.000 1.130 37 Y CA -0.352 57.712 58.100 -0.059 0.000 1.179 37 Y CB -1.033 37.413 38.460 -0.024 0.000 0.998 37 Y HN 0.169 nan 8.280 nan 0.000 0.532 38 L N -0.471 120.769 121.223 0.030 0.000 2.042 38 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 38 L C 2.264 179.059 176.870 -0.125 0.000 1.076 38 L CA 1.402 56.214 54.840 -0.047 0.000 0.749 38 L CB -1.065 40.952 42.059 -0.071 0.000 0.893 38 L HN 0.036 nan 8.230 nan 0.000 0.432 39 V N -0.204 119.555 119.914 -0.257 0.000 2.252 39 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 39 V C 2.735 178.763 176.094 -0.111 0.000 1.056 39 V CA 2.461 64.609 62.300 -0.254 0.000 1.022 39 V CB -1.383 30.225 31.823 -0.358 0.000 0.641 39 V HN 0.789 nan 8.190 nan 0.000 0.445 40 T N -1.584 112.940 114.554 -0.049 0.000 2.857 40 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 40 T C 1.907 176.605 174.700 -0.003 0.000 1.048 40 T CA 1.351 63.448 62.100 -0.004 0.000 1.139 40 T CB -0.349 68.549 68.868 0.050 0.000 0.874 40 T HN 0.461 nan 8.240 nan 0.000 0.455 41 A N 2.098 124.919 122.820 0.002 0.000 1.865 41 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 41 A C 2.667 180.243 177.584 -0.012 0.000 1.191 41 A CA 2.494 54.529 52.037 -0.004 0.000 0.623 41 A CB -1.676 17.324 19.000 -0.000 0.000 0.826 41 A HN 0.587 nan 8.150 nan 0.000 0.444 42 T N 0.022 114.561 114.554 -0.026 0.000 2.607 42 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 42 T C 2.003 176.690 174.700 -0.021 0.000 1.049 42 T CA 2.111 64.194 62.100 -0.028 0.000 1.162 42 T CB -1.005 67.834 68.868 -0.048 0.000 0.863 42 T HN 0.563 nan 8.240 nan 0.000 0.424 43 T N 1.475 116.013 114.554 -0.026 0.000 2.592 43 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 43 T C 2.243 176.943 174.700 -0.001 0.000 1.060 43 T CA 2.179 64.269 62.100 -0.015 0.000 1.167 43 T CB -1.001 67.857 68.868 -0.016 0.000 0.863 43 T HN 0.562 nan 8.240 nan 0.000 0.431 44 T N 1.050 115.604 114.554 0.000 0.000 2.788 44 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 44 T C 2.003 176.713 174.700 0.017 0.000 1.044 44 T CA 1.160 63.264 62.100 0.007 0.000 1.139 44 T CB -0.577 68.292 68.868 0.001 0.000 0.867 44 T HN 0.168 nan 8.240 nan 0.000 0.454 45 V N 1.181 121.103 119.914 0.014 0.000 2.392 45 V HA -0.063 4.057 4.120 -0.000 0.000 0.249 45 V C 2.883 179.007 176.094 0.049 0.000 1.059 45 V CA 2.013 64.329 62.300 0.027 0.000 1.051 45 V CB -1.304 30.527 31.823 0.014 0.000 0.658 45 V HN 0.673 nan 8.190 nan 0.000 0.455 46 G N -0.293 108.525 108.800 0.030 0.000 2.421 46 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 46 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 46 G C 1.653 176.605 174.900 0.086 0.000 1.171 46 G CA 1.228 46.351 45.100 0.038 0.000 0.775 46 G HN 0.401 nan 8.290 nan 0.000 0.543 47 V N 1.807 121.756 119.914 0.058 0.000 2.343 47 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 47 V C 3.332 179.467 176.094 0.069 0.000 1.051 47 V CA 1.925 64.260 62.300 0.058 0.000 1.036 47 V CB -1.140 30.700 31.823 0.029 0.000 0.654 47 V HN 0.490 nan 8.190 nan 0.000 0.451 48 A N -0.215 122.644 122.820 0.065 0.000 1.869 48 A HA -0.342 3.978 4.320 -0.000 0.000 0.218 48 A C 2.195 179.825 177.584 0.076 0.000 1.203 48 A CA 2.504 54.574 52.037 0.055 0.000 0.638 48 A CB -1.023 18.007 19.000 0.051 0.000 0.831 48 A HN 0.679 nan 8.150 nan 0.000 0.450 49 Y N 0.472 120.772 120.300 -0.001 0.000 2.114 49 Y HA -0.184 4.366 4.550 -0.000 0.000 0.282 49 Y C 2.616 178.520 175.900 0.006 0.000 1.165 49 Y CA 2.022 60.124 58.100 0.002 0.000 1.148 49 Y CB -0.460 38.001 38.460 0.002 0.000 0.972 49 Y HN 0.312 nan 8.280 nan 0.000 0.504 50 A N 0.247 123.186 122.820 0.198 0.000 1.968 50 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 50 A C 2.332 179.912 177.584 -0.006 0.000 1.169 50 A CA 1.454 53.550 52.037 0.098 0.000 0.638 50 A CB -1.323 17.770 19.000 0.155 0.000 0.812 50 A HN 0.637 nan 8.150 nan 0.000 0.446 51 A N 0.345 123.163 122.820 -0.003 0.000 1.897 51 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 51 A C 2.017 179.573 177.584 -0.046 0.000 1.181 51 A CA 2.096 54.121 52.037 -0.020 0.000 0.620 51 A CB -0.424 18.568 19.000 -0.013 0.000 0.821 51 A HN 0.530 nan 8.150 nan 0.000 0.443 52 K N 0.600 120.954 120.400 -0.077 0.000 1.988 52 K HA -0.245 4.075 4.320 -0.000 0.000 0.221 52 K C 1.629 178.165 176.600 -0.107 0.000 1.053 52 K CA 2.441 58.668 56.287 -0.099 0.000 0.959 52 K CB -0.689 31.722 32.500 -0.150 0.000 0.728 52 K HN 0.483 nan 8.250 nan 0.000 0.447 53 N N -0.139 118.448 118.700 -0.188 0.000 2.021 53 N HA -0.224 4.516 4.740 -0.000 0.000 0.198 53 N C 1.686 177.177 175.510 -0.032 0.000 1.041 53 N CA 1.811 54.769 53.050 -0.153 0.000 0.862 53 N CB -0.581 37.755 38.487 -0.250 0.000 1.048 53 N HN 0.164 nan 8.380 nan 0.000 0.427 54 V N 0.403 120.325 119.914 0.012 0.000 2.332 54 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 54 V C 1.852 178.069 176.094 0.205 0.000 1.055 54 V CA 1.581 63.958 62.300 0.127 0.000 1.038 54 V CB -0.359 31.536 31.823 0.120 0.000 0.651 54 V HN 0.180 nan 8.190 nan 0.000 0.450 55 V N -0.037 119.923 119.914 0.077 0.000 2.295 55 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 55 V C 2.699 178.852 176.094 0.098 0.000 1.049 55 V CA 2.389 64.727 62.300 0.063 0.000 1.024 55 V CB -0.911 30.906 31.823 -0.010 0.000 0.648 55 V HN 0.612 nan 8.190 nan 0.000 0.447 56 S N -0.434 115.291 115.700 0.041 0.000 2.359 56 S HA -0.328 4.142 4.470 -0.000 0.000 0.222 56 S C 2.018 176.640 174.600 0.036 0.000 1.038 56 S CA 2.018 60.230 58.200 0.020 0.000 1.051 56 S CB -0.419 62.768 63.200 -0.023 0.000 0.944 56 S HN 0.678 nan 8.310 nan 0.000 0.433 57 Q N -0.338 119.483 119.800 0.035 0.000 2.112 57 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 57 Q C 1.890 177.865 176.000 -0.043 0.000 0.987 57 Q CA 1.674 57.468 55.803 -0.015 0.000 0.858 57 Q CB -0.363 28.355 28.738 -0.034 0.000 0.905 57 Q HN 0.486 nan 8.270 nan 0.000 0.420 58 F N -0.340 119.593 119.950 -0.029 0.000 2.186 58 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 58 F C 2.230 178.016 175.800 -0.024 0.000 1.090 58 F CA 0.784 58.770 58.000 -0.024 0.000 1.307 58 F CB -0.219 38.768 39.000 -0.022 0.000 1.019 58 F HN -0.121 nan 8.300 nan 0.000 0.489 59 V N -1.388 118.618 119.914 0.153 0.000 2.261 59 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 59 V C 2.441 178.552 176.094 0.027 0.000 1.047 59 V CA 2.197 64.541 62.300 0.072 0.000 1.015 59 V CB -0.919 30.929 31.823 0.042 0.000 0.642 59 V HN 0.299 nan 8.190 nan 0.000 0.446 60 S N 0.010 115.712 115.700 0.004 0.000 2.469 60 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 60 S C 2.069 176.646 174.600 -0.039 0.000 0.998 60 S CA 1.390 59.577 58.200 -0.022 0.000 0.957 60 S CB -0.404 62.778 63.200 -0.031 0.000 0.764 60 S HN 0.792 nan 8.310 nan 0.000 0.514 61 S N -0.107 115.561 115.700 -0.054 0.000 2.603 61 S HA 0.128 4.598 4.470 -0.000 0.000 0.229 61 S C 1.321 175.896 174.600 -0.042 0.000 0.972 61 S CA 0.411 58.567 58.200 -0.074 0.000 0.935 61 S CB -0.259 62.856 63.200 -0.142 0.000 0.769 61 S HN 0.570 nan 8.310 nan 0.000 0.536 62 M N -0.337 119.251 119.600 -0.020 0.000 2.393 62 M HA 0.253 4.733 4.480 -0.000 0.000 0.270 62 M C 2.226 178.515 176.300 -0.018 0.000 1.127 62 M CA 0.107 55.399 55.300 -0.012 0.000 1.104 62 M CB -0.041 32.561 32.600 0.004 0.000 1.523 62 M HN 0.295 nan 8.290 nan 0.000 0.546 63 S N 1.285 116.973 115.700 -0.020 0.000 2.368 63 S HA -0.042 4.428 4.470 -0.000 0.000 0.226 63 S C 0.638 175.221 174.600 -0.028 0.000 1.044 63 S CA 1.605 59.791 58.200 -0.023 0.000 1.062 63 S CB 0.002 63.187 63.200 -0.024 0.000 0.931 63 S HN 0.584 nan 8.310 nan 0.000 0.440 64 A N -0.269 122.532 122.820 -0.032 0.000 1.818 64 A HA 0.419 4.739 4.320 -0.000 0.000 0.267 64 A C -0.246 177.316 177.584 -0.036 0.000 0.972 64 A CA -0.316 51.700 52.037 -0.035 0.000 0.890 64 A CB -0.141 18.836 19.000 -0.038 0.000 0.973 64 A HN 0.192 nan 8.150 nan 0.000 0.332 65 S N 1.845 117.524 115.700 -0.036 0.000 2.546 65 S HA 0.349 4.819 4.470 -0.000 0.000 0.290 65 S C 1.774 176.352 174.600 -0.036 0.000 1.262 65 S CA 0.550 58.729 58.200 -0.036 0.000 1.083 65 S CB 0.325 63.505 63.200 -0.033 0.000 0.859 65 S HN 2.078 nan 8.310 nan 0.000 0.495 66 A N 4.319 127.118 122.820 -0.036 0.000 2.117 66 A HA -0.247 4.073 4.320 -0.000 0.000 0.224 66 A C 1.660 179.224 177.584 -0.033 0.000 1.167 66 A CA 2.462 54.478 52.037 -0.034 0.000 0.664 66 A CB -0.850 18.131 19.000 -0.032 0.000 0.811 66 A HN 1.016 nan 8.150 nan 0.000 0.470 67 D N -1.313 119.068 120.400 -0.032 0.000 2.162 67 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 67 D C 1.044 177.324 176.300 -0.034 0.000 0.967 67 D CA 0.976 54.958 54.000 -0.030 0.000 0.840 67 D CB -0.558 40.226 40.800 -0.027 0.000 0.972 67 D HN 0.109 nan 8.370 nan 0.000 0.482 68 V N 0.815 120.707 119.914 -0.037 0.000 3.564 68 V HA 0.025 4.145 4.120 -0.000 0.000 0.283 68 V C 1.242 177.304 176.094 -0.053 0.000 1.227 68 V CA 0.704 62.979 62.300 -0.043 0.000 1.217 68 V CB -0.909 30.889 31.823 -0.041 0.000 0.994 68 V HN 0.366 nan 8.190 nan 0.000 0.446 69 L N -0.085 121.107 121.223 -0.052 0.000 2.700 69 L HA 0.431 4.771 4.340 -0.000 0.000 0.234 69 L C 1.348 178.177 176.870 -0.068 0.000 1.156 69 L CA -0.181 54.622 54.840 -0.061 0.000 0.946 69 L CB -0.294 41.733 42.059 -0.053 0.000 1.216 69 L HN 0.326 nan 8.230 nan 0.000 0.493 70 A N 0.437 123.220 122.820 -0.063 0.000 2.366 70 A HA 0.514 4.834 4.320 -0.000 0.000 0.250 70 A C 0.210 177.738 177.584 -0.093 0.000 1.099 70 A CA 0.053 52.053 52.037 -0.062 0.000 0.794 70 A CB 0.273 19.246 19.000 -0.045 0.000 1.056 70 A HN 0.287 nan 8.150 nan 0.000 0.499 71 M N 0.008 119.559 119.600 -0.082 0.000 4.046 71 M HA -0.086 4.394 4.480 -0.000 0.000 0.157 71 M C 0.248 176.469 176.300 -0.132 0.000 1.532 71 M CA 0.936 56.168 55.300 -0.113 0.000 1.097 71 M CB -1.676 30.819 32.600 -0.175 0.000 1.346 71 M HN 1.122 nan 8.290 nan 0.000 0.191 72 S N 2.310 118.009 115.700 -0.003 0.000 3.600 72 S HA 0.516 4.986 4.470 -0.000 0.000 0.179 72 S C -0.285 174.538 174.600 0.372 0.000 0.816 72 S CA 0.161 58.418 58.200 0.095 0.000 0.916 72 S CB 0.779 64.014 63.200 0.059 0.000 1.164 72 S HN 0.586 nan 8.310 nan 0.000 0.709 73 K N 1.219 121.775 120.400 0.259 0.000 2.292 73 K HA 0.564 4.884 4.320 -0.000 0.000 0.257 73 K C -1.353 175.297 176.600 0.084 0.000 0.940 73 K CA -0.356 56.046 56.287 0.191 0.000 0.811 73 K CB 2.295 34.831 32.500 0.061 0.000 1.120 73 K HN 0.431 nan 8.250 nan 0.000 0.428 74 I N 1.614 122.132 120.570 -0.087 0.000 2.569 74 I HA 0.248 4.418 4.170 -0.000 0.000 0.296 74 I C -1.065 174.885 176.117 -0.279 0.000 1.028 74 I CA -0.632 60.571 61.300 -0.163 0.000 1.082 74 I CB 1.781 39.672 38.000 -0.183 0.000 1.264 74 I HN 0.628 nan 8.210 nan 0.000 0.429 75 E N 7.693 127.754 120.200 -0.231 0.000 2.165 75 E HA 0.475 4.825 4.350 -0.000 0.000 0.266 75 E C -1.237 175.185 176.600 -0.297 0.000 0.889 75 E CA -0.544 55.707 56.400 -0.249 0.000 0.756 75 E CB 2.532 32.138 29.700 -0.156 0.000 1.131 75 E HN 0.451 nan 8.360 nan 0.000 0.411 76 I N 2.741 123.079 120.570 -0.386 0.000 2.404 76 I HA 0.204 4.374 4.170 -0.000 0.000 0.293 76 I C 0.011 175.973 176.117 -0.259 0.000 0.992 76 I CA -0.720 60.326 61.300 -0.423 0.000 1.149 76 I CB 1.533 39.101 38.000 -0.720 0.000 1.315 76 I HN 0.240 nan 8.210 nan 0.000 0.446 77 K N 6.107 126.428 120.400 -0.132 0.000 2.310 77 K HA 0.281 4.601 4.320 -0.000 0.000 0.290 77 K C 0.679 177.237 176.600 -0.070 0.000 1.077 77 K CA -0.264 55.976 56.287 -0.078 0.000 0.922 77 K CB 0.693 33.187 32.500 -0.010 0.000 1.057 77 K HN 0.650 nan 8.250 nan 0.000 0.479 78 L N 2.720 123.847 121.223 -0.161 0.000 2.141 78 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 78 L C 2.161 179.097 176.870 0.111 0.000 1.094 78 L CA 1.229 55.930 54.840 -0.232 0.000 0.763 78 L CB -0.379 41.345 42.059 -0.559 0.000 0.908 78 L HN 0.704 nan 8.230 nan 0.000 0.437 79 S N -1.515 114.249 115.700 0.108 0.000 2.507 79 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 79 S C 1.268 175.967 174.600 0.164 0.000 0.988 79 S CA 0.951 59.248 58.200 0.162 0.000 0.944 79 S CB -0.333 62.931 63.200 0.107 0.000 0.762 79 S HN 0.383 nan 8.310 nan 0.000 0.526 80 D N 1.401 121.892 120.400 0.151 0.000 2.333 80 D HA 0.220 4.860 4.640 -0.000 0.000 0.208 80 D C 0.186 176.595 176.300 0.182 0.000 0.984 80 D CA 0.395 54.481 54.000 0.143 0.000 0.873 80 D CB 0.023 40.900 40.800 0.128 0.000 0.935 80 D HN 0.504 nan 8.370 nan 0.000 0.521 81 I N 3.270 124.003 120.570 0.273 0.000 2.337 81 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 81 I C -2.189 174.175 176.117 0.411 0.000 1.041 81 I CA -1.917 59.581 61.300 0.330 0.000 1.199 81 I CB 1.447 39.717 38.000 0.449 0.000 1.370 81 I HN -0.279 nan 8.210 nan 0.000 0.470 82 P HA 0.087 nan 4.420 nan 0.000 0.274 82 P C -0.284 176.999 177.300 -0.029 0.000 1.256 82 P CA -0.394 62.787 63.100 0.136 0.000 0.795 82 P CB 0.703 32.430 31.700 0.046 0.000 1.038 83 E N -0.280 119.706 120.200 -0.357 0.000 2.480 83 E HA 0.169 4.519 4.350 -0.000 0.000 0.258 83 E C 1.100 177.548 176.600 -0.253 0.000 0.984 83 E CA 1.177 57.228 56.400 -0.581 0.000 0.930 83 E CB -0.369 29.017 29.700 -0.524 0.000 0.936 83 E HN 0.823 nan 8.360 nan 0.000 0.466 84 G N 3.557 112.236 108.800 -0.201 0.000 2.195 84 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 84 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 84 G C 0.256 175.116 174.900 -0.066 0.000 0.984 84 G CA 0.394 45.425 45.100 -0.115 0.000 0.633 84 G HN 0.469 nan 8.290 nan 0.000 0.525 85 K N 0.448 120.833 120.400 -0.024 0.000 2.164 85 K HA 0.502 4.822 4.320 -0.000 0.000 0.258 85 K C -0.617 176.004 176.600 0.036 0.000 0.951 85 K CA -0.703 55.583 56.287 -0.001 0.000 0.844 85 K CB 0.701 33.212 32.500 0.019 0.000 1.099 85 K HN 0.122 nan 8.250 nan 0.000 0.435 86 N N 3.805 122.496 118.700 -0.015 0.000 2.439 86 N HA 0.169 4.909 4.740 -0.000 0.000 0.249 86 N C -1.145 174.351 175.510 -0.024 0.000 1.003 86 N CA -0.556 52.486 53.050 -0.015 0.000 0.942 86 N CB 0.649 39.055 38.487 -0.135 0.000 1.115 86 N HN 0.412 nan 8.380 nan 0.000 0.505 87 M N 4.039 123.682 119.600 0.071 0.000 2.180 87 M HA 0.577 5.057 4.480 -0.000 0.000 0.350 87 M C -1.103 175.220 176.300 0.039 0.000 1.125 87 M CA -0.939 54.359 55.300 -0.004 0.000 1.031 87 M CB 0.969 33.587 32.600 0.030 0.000 1.623 87 M HN 0.571 nan 8.290 nan 0.000 0.451 88 A N 5.000 127.773 122.820 -0.078 0.000 2.317 88 A HA 0.838 5.158 4.320 -0.000 0.000 0.327 88 A C -1.336 176.144 177.584 -0.173 0.000 1.178 88 A CA -0.403 51.721 52.037 0.145 0.000 0.817 88 A CB 0.309 19.496 19.000 0.312 0.000 1.189 88 A HN 0.763 nan 8.150 nan 0.000 0.489 89 F N 0.293 120.330 119.950 0.146 0.000 2.661 89 F HA 0.596 5.123 4.527 -0.000 0.000 0.347 89 F C 0.430 176.292 175.800 0.103 0.000 1.086 89 F CA -0.739 57.316 58.000 0.093 0.000 1.016 89 F CB 1.800 40.830 39.000 0.049 0.000 1.368 89 F HN 0.473 nan 8.300 nan 0.000 0.505 90 K N 0.638 121.224 120.400 0.308 0.000 2.235 90 K HA 0.357 4.677 4.320 -0.000 0.000 0.266 90 K C -2.103 174.669 176.600 0.285 0.000 0.980 90 K CA -0.446 55.972 56.287 0.218 0.000 0.849 90 K CB 1.140 33.722 32.500 0.137 0.000 1.098 90 K HN 0.635 nan 8.250 nan 0.000 0.445 91 W N 5.272 126.582 121.300 0.017 0.000 3.036 91 W HA 0.297 4.957 4.660 -0.000 0.000 0.337 91 W C -0.675 175.825 176.519 -0.031 0.000 1.055 91 W CA -0.568 56.768 57.345 -0.015 0.000 1.248 91 W CB 0.820 30.260 29.460 -0.034 0.000 1.335 91 W HN 0.777 nan 8.180 nan 0.000 0.446 92 R N 4.098 124.325 120.500 -0.456 0.000 3.651 92 R HA -0.183 4.157 4.340 -0.000 0.000 0.292 92 R C 1.083 177.231 176.300 -0.253 0.000 1.161 92 R CA 1.312 57.113 56.100 -0.497 0.000 0.787 92 R CB -1.802 27.987 30.300 -0.852 0.000 1.249 92 R HN 1.569 nan 8.270 nan 0.000 0.476 93 G N -0.746 107.975 108.800 -0.131 0.000 2.189 93 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 93 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 93 G C 0.045 174.910 174.900 -0.058 0.000 0.975 93 G CA 1.032 46.087 45.100 -0.075 0.000 0.644 93 G HN 0.247 nan 8.290 nan 0.000 0.537 94 K N 0.060 120.424 120.400 -0.060 0.000 2.395 94 K HA 0.570 4.890 4.320 -0.000 0.000 0.247 94 K C -2.807 173.794 176.600 0.001 0.000 0.973 94 K CA -2.265 53.994 56.287 -0.047 0.000 0.828 94 K CB 1.940 34.388 32.500 -0.087 0.000 1.272 94 K HN -0.082 nan 8.250 nan 0.000 0.439 95 P HA 0.137 nan 4.420 nan 0.000 0.271 95 P C -0.807 176.399 177.300 -0.158 0.000 1.216 95 P CA -0.398 62.660 63.100 -0.069 0.000 0.771 95 P CB 0.434 32.042 31.700 -0.152 0.000 0.864 96 L N 4.978 126.208 121.223 0.011 0.000 2.349 96 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 96 L C -1.469 175.526 176.870 0.209 0.000 0.996 96 L CA -0.429 54.432 54.840 0.035 0.000 0.825 96 L CB 0.423 42.569 42.059 0.144 0.000 1.243 96 L HN 0.068 nan 8.230 nan 0.000 0.412 97 F N 5.011 125.010 119.950 0.083 0.000 2.410 97 F HA 0.573 5.100 4.527 -0.000 0.000 0.349 97 F C 0.054 175.921 175.800 0.111 0.000 1.117 97 F CA -1.066 57.004 58.000 0.115 0.000 1.104 97 F CB 1.731 40.780 39.000 0.081 0.000 1.122 97 F HN 0.092 nan 8.300 nan 0.000 0.483 98 V N 4.774 124.919 119.914 0.384 0.000 2.376 98 V HA 0.485 4.605 4.120 -0.000 0.000 0.287 98 V C -0.232 176.080 176.094 0.364 0.000 1.015 98 V CA -0.872 61.590 62.300 0.272 0.000 0.834 98 V CB 1.613 33.541 31.823 0.177 0.000 1.001 98 V HN 0.697 nan 8.190 nan 0.000 0.428 99 R N 2.755 123.486 120.500 0.385 0.000 2.480 99 R HA 0.454 4.794 4.340 -0.000 0.000 0.306 99 R C -0.701 175.782 176.300 0.303 0.000 0.958 99 R CA -0.676 55.620 56.100 0.327 0.000 0.861 99 R CB 1.151 31.595 30.300 0.241 0.000 1.171 99 R HN 0.887 nan 8.270 nan 0.000 0.445 100 H N 4.528 123.604 119.070 0.010 0.000 2.846 100 H HA 0.221 4.777 4.556 -0.000 0.000 0.278 100 H C -0.326 174.823 175.328 -0.299 0.000 1.117 100 H CA -0.517 55.239 56.048 -0.486 0.000 1.406 100 H CB 0.469 29.930 29.762 -0.502 0.000 1.445 100 H HN 0.323 nan 8.280 nan 0.000 0.469 101 R N 2.693 123.139 120.500 -0.089 0.000 2.410 101 R HA 0.140 4.480 4.340 -0.000 0.000 0.288 101 R C 0.320 176.536 176.300 -0.139 0.000 1.051 101 R CA -0.509 55.542 56.100 -0.082 0.000 1.021 101 R CB 1.160 31.444 30.300 -0.026 0.000 1.032 101 R HN 0.618 nan 8.270 nan 0.000 0.481 102 T N -1.646 112.828 114.554 -0.134 0.000 2.816 102 T HA 0.103 4.453 4.350 -0.000 0.000 0.282 102 T C 1.223 175.868 174.700 -0.092 0.000 0.993 102 T CA -0.848 61.165 62.100 -0.146 0.000 0.994 102 T CB 1.309 70.099 68.868 -0.130 0.000 1.025 102 T HN 0.621 nan 8.240 nan 0.000 0.529 103 K N 0.515 120.865 120.400 -0.083 0.000 2.113 103 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 103 K C 2.255 178.834 176.600 -0.034 0.000 1.047 103 K CA 1.748 58.005 56.287 -0.051 0.000 0.928 103 K CB -0.221 32.252 32.500 -0.045 0.000 0.716 103 K HN 0.715 nan 8.250 nan 0.000 0.446 104 K N 0.771 121.147 120.400 -0.040 0.000 2.057 104 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 104 K C 1.736 178.326 176.600 -0.018 0.000 1.049 104 K CA 1.958 58.228 56.287 -0.027 0.000 0.931 104 K CB 0.022 32.502 32.500 -0.033 0.000 0.714 104 K HN 0.244 nan 8.250 nan 0.000 0.440 105 E N 0.462 120.647 120.200 -0.024 0.000 2.077 105 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 105 E C 2.026 178.631 176.600 0.007 0.000 0.989 105 E CA 1.487 57.882 56.400 -0.009 0.000 0.800 105 E CB -0.114 29.574 29.700 -0.019 0.000 0.746 105 E HN 0.356 nan 8.360 nan 0.000 0.452 106 I N 1.647 122.219 120.570 0.002 0.000 2.163 106 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 106 I C 1.779 177.910 176.117 0.023 0.000 1.085 106 I CA 1.156 62.467 61.300 0.018 0.000 1.347 106 I CB -0.346 37.662 38.000 0.013 0.000 1.044 106 I HN 0.034 nan 8.210 nan 0.000 0.408 107 D N 0.293 120.703 120.400 0.016 0.000 2.144 107 D HA -0.222 4.418 4.640 -0.000 0.000 0.199 107 D C 2.112 178.424 176.300 0.020 0.000 0.984 107 D CA 1.079 55.091 54.000 0.020 0.000 0.834 107 D CB -0.288 40.520 40.800 0.012 0.000 0.955 107 D HN 0.405 nan 8.370 nan 0.000 0.465 108 Q N 0.179 119.990 119.800 0.019 0.000 2.084 108 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 108 Q C 1.635 177.651 176.000 0.027 0.000 0.978 108 Q CA 1.094 56.913 55.803 0.027 0.000 0.844 108 Q CB 0.260 29.017 28.738 0.032 0.000 0.898 108 Q HN 0.089 nan 8.270 nan 0.000 0.426 109 E N -0.095 120.115 120.200 0.017 0.000 2.152 109 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 109 E C 1.722 178.275 176.600 -0.078 0.000 0.983 109 E CA 1.035 57.429 56.400 -0.011 0.000 0.818 109 E CB -0.226 29.476 29.700 0.004 0.000 0.758 109 E HN 0.452 nan 8.360 nan 0.000 0.467 110 A N 1.003 123.797 122.820 -0.043 0.000 2.066 110 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 110 A C 2.210 179.794 177.584 0.000 0.000 1.157 110 A CA 1.360 53.375 52.037 -0.037 0.000 0.670 110 A CB -0.178 18.868 19.000 0.076 0.000 0.804 110 A HN 0.209 nan 8.150 nan 0.000 0.453 111 A N -0.624 122.200 122.820 0.007 0.000 2.178 111 A HA 0.406 4.726 4.320 -0.000 0.000 0.211 111 A C 0.845 178.440 177.584 0.018 0.000 1.157 111 A CA 0.093 52.144 52.037 0.024 0.000 0.780 111 A CB -0.346 18.671 19.000 0.029 0.000 0.828 111 A HN 0.213 nan 8.150 nan 0.000 0.476 112 V N 1.956 121.867 119.914 -0.004 0.000 2.599 112 V HA -0.007 4.113 4.120 -0.000 0.000 0.300 112 V C 0.684 176.778 176.094 0.001 0.000 1.034 112 V CA -0.162 62.138 62.300 0.001 0.000 1.115 112 V CB 0.712 32.523 31.823 -0.020 0.000 0.934 112 V HN 0.430 nan 8.190 nan 0.000 0.485 113 E N 4.149 124.359 120.200 0.017 0.000 1.985 113 E HA 0.050 4.400 4.350 -0.000 0.000 0.268 113 E C 0.940 177.549 176.600 0.014 0.000 1.219 113 E CA 0.103 56.517 56.400 0.022 0.000 0.942 113 E CB 1.011 30.726 29.700 0.025 0.000 1.045 113 E HN 0.561 nan 8.360 nan 0.000 0.413 114 V N 3.640 123.568 119.914 0.024 0.000 2.287 114 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 114 V C 2.381 178.489 176.094 0.024 0.000 1.053 114 V CA 2.327 64.643 62.300 0.027 0.000 1.027 114 V CB -0.635 31.228 31.823 0.066 0.000 0.646 114 V HN 0.689 nan 8.190 nan 0.000 0.447 115 S N -0.646 115.070 115.700 0.027 0.000 2.507 115 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 115 S C 1.711 176.318 174.600 0.012 0.000 0.988 115 S CA 0.944 59.156 58.200 0.021 0.000 0.944 115 S CB -0.298 62.915 63.200 0.022 0.000 0.762 115 S HN 0.626 nan 8.310 nan 0.000 0.526 116 Q N 0.482 120.287 119.800 0.009 0.000 2.425 116 Q HA 0.348 4.688 4.340 -0.000 0.000 0.204 116 Q C 0.336 176.329 176.000 -0.010 0.000 0.933 116 Q CA 0.077 55.881 55.803 0.002 0.000 0.939 116 Q CB -0.152 28.589 28.738 0.005 0.000 1.044 116 Q HN 0.587 nan 8.270 nan 0.000 0.513 117 L N 0.935 122.151 121.223 -0.011 0.000 2.417 117 L HA 0.170 4.510 4.340 -0.000 0.000 0.268 117 L C 1.900 178.762 176.870 -0.013 0.000 1.158 117 L CA -0.107 54.720 54.840 -0.022 0.000 0.819 117 L CB 0.678 42.727 42.059 -0.017 0.000 1.112 117 L HN 0.016 nan 8.230 nan 0.000 0.458 118 R N 0.973 121.461 120.500 -0.021 0.000 2.092 118 R HA -0.111 4.228 4.340 -0.000 0.000 0.231 118 R C 0.017 176.319 176.300 0.004 0.000 1.119 118 R CA 1.271 57.364 56.100 -0.010 0.000 0.970 118 R CB 0.214 30.502 30.300 -0.019 0.000 0.864 118 R HN 0.650 nan 8.270 nan 0.000 0.440 119 D N 1.096 121.502 120.400 0.010 0.000 2.432 119 D HA 0.210 4.850 4.640 -0.000 0.000 0.265 119 D C -2.525 173.791 176.300 0.025 0.000 1.160 119 D CA -2.606 51.408 54.000 0.024 0.000 0.911 119 D CB 1.362 42.184 40.800 0.037 0.000 1.052 119 D HN 0.075 nan 8.370 nan 0.000 0.508 120 P HA 0.037 nan 4.420 nan 0.000 0.261 120 P C -0.671 176.655 177.300 0.044 0.000 1.203 120 P CA 0.211 63.329 63.100 0.030 0.000 0.767 120 P CB 0.564 32.281 31.700 0.029 0.000 0.785 121 Q N 1.302 121.132 119.800 0.051 0.000 2.327 121 Q HA 0.184 4.524 4.340 -0.000 0.000 0.265 121 Q C -0.757 175.296 176.000 0.087 0.000 0.993 121 Q CA -0.601 55.247 55.803 0.074 0.000 0.885 121 Q CB 2.082 30.860 28.738 0.068 0.000 1.379 121 Q HN 0.589 nan 8.270 nan 0.000 0.408 122 H N 1.636 120.729 119.070 0.039 0.000 2.629 122 H HA 0.000 4.556 4.556 -0.000 0.000 0.357 122 H C 0.347 175.709 175.328 0.056 0.000 1.121 122 H CA 0.941 57.015 56.048 0.043 0.000 1.406 122 H CB 1.477 31.262 29.762 0.037 0.000 1.456 122 H HN 0.868 nan 8.280 nan 0.000 0.579 123 D N 3.100 123.383 120.400 -0.196 0.000 2.149 123 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 123 D C 1.951 178.356 176.300 0.176 0.000 0.990 123 D CA 1.056 55.058 54.000 0.003 0.000 0.839 123 D CB 0.052 40.814 40.800 -0.064 0.000 0.948 123 D HN 0.572 nan 8.370 nan 0.000 0.460 124 L N 0.132 121.586 121.223 0.385 0.000 2.633 124 L HA -0.015 4.325 4.340 -0.000 0.000 0.235 124 L C 1.672 178.652 176.870 0.183 0.000 1.163 124 L CA 0.882 55.889 54.840 0.277 0.000 0.859 124 L CB -0.551 41.655 42.059 0.245 0.000 0.973 124 L HN 0.353 nan 8.230 nan 0.000 0.451 125 E N -0.611 119.700 120.200 0.184 0.000 2.501 125 E HA 0.027 4.377 4.350 -0.000 0.000 0.201 125 E C 1.497 178.156 176.600 0.099 0.000 1.016 125 E CA -0.232 56.235 56.400 0.112 0.000 0.920 125 E CB 0.379 30.138 29.700 0.098 0.000 1.023 125 E HN 0.371 nan 8.360 nan 0.000 0.474 126 R N 0.650 121.226 120.500 0.127 0.000 2.446 126 R HA 0.203 4.543 4.340 -0.000 0.000 0.254 126 R C 0.245 176.655 176.300 0.184 0.000 0.918 126 R CA 0.372 56.551 56.100 0.132 0.000 1.069 126 R CB 1.674 32.053 30.300 0.131 0.000 1.194 126 R HN 0.142 nan 8.270 nan 0.000 0.534 127 V N -3.100 116.932 119.914 0.196 0.000 3.078 127 V HA 0.432 4.552 4.120 -0.000 0.000 0.311 127 V C 0.201 176.438 176.094 0.238 0.000 1.138 127 V CA -1.074 61.401 62.300 0.292 0.000 1.007 127 V CB 2.746 34.748 31.823 0.297 0.000 1.045 127 V HN -0.131 nan 8.190 nan 0.000 0.432 128 K N -0.014 120.597 120.400 0.352 0.000 2.214 128 K HA 0.340 4.660 4.320 -0.000 0.000 0.201 128 K C 0.272 177.045 176.600 0.288 0.000 1.049 128 K CA 0.417 56.882 56.287 0.296 0.000 0.978 128 K CB 0.323 33.029 32.500 0.343 0.000 0.842 128 K HN 0.590 nan 8.250 nan 0.000 0.474 129 K N 1.105 121.723 120.400 0.364 0.000 2.358 129 K HA 0.188 4.508 4.320 -0.000 0.000 0.260 129 K C -2.313 174.412 176.600 0.208 0.000 0.956 129 K CA -1.996 54.391 56.287 0.167 0.000 0.834 129 K CB 1.971 34.446 32.500 -0.042 0.000 1.102 129 K HN -0.247 nan 8.250 nan 0.000 0.431 130 P HA -0.255 nan 4.420 nan 0.000 0.218 130 P C 0.756 178.088 177.300 0.054 0.000 1.146 130 P CA 1.208 64.369 63.100 0.101 0.000 0.813 130 P CB 0.255 31.995 31.700 0.066 0.000 0.778 131 E N -1.432 118.753 120.200 -0.026 0.000 2.502 131 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 131 E C -0.493 175.853 176.600 -0.422 0.000 1.062 131 E CA 0.296 56.567 56.400 -0.214 0.000 0.867 131 E CB -0.382 29.144 29.700 -0.290 0.000 0.888 131 E HN 0.345 nan 8.360 nan 0.000 0.510 132 W N 0.492 121.856 121.300 0.106 0.000 2.647 132 W HA 0.421 5.081 4.660 -0.000 0.000 0.328 132 W C -1.115 175.507 176.519 0.172 0.000 1.018 132 W CA -0.945 56.477 57.345 0.128 0.000 1.245 132 W CB 1.812 31.384 29.460 0.185 0.000 1.356 132 W HN -0.254 nan 8.180 nan 0.000 0.443 133 V N 6.374 126.507 119.914 0.366 0.000 2.384 133 V HA 0.568 4.688 4.120 -0.000 0.000 0.287 133 V C -0.552 175.671 176.094 0.215 0.000 1.020 133 V CA -0.767 61.705 62.300 0.288 0.000 0.850 133 V CB 0.860 32.837 31.823 0.258 0.000 0.987 133 V HN 0.463 nan 8.190 nan 0.000 0.436 134 I N 7.910 128.522 120.570 0.069 0.000 2.362 134 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 134 I C -0.665 175.460 176.117 0.013 0.000 0.994 134 I CA -0.351 60.886 61.300 -0.106 0.000 1.158 134 I CB 1.503 39.087 38.000 -0.692 0.000 1.315 134 I HN 0.406 nan 8.210 nan 0.000 0.451 135 L N 6.017 127.268 121.223 0.046 0.000 2.376 135 L HA 0.560 4.900 4.340 -0.000 0.000 0.258 135 L C -0.689 176.111 176.870 -0.116 0.000 1.013 135 L CA -1.065 53.773 54.840 -0.004 0.000 0.822 135 L CB 2.387 44.435 42.059 -0.018 0.000 1.388 135 L HN 0.312 nan 8.230 nan 0.000 0.413 136 I N 1.637 122.126 120.570 -0.136 0.000 2.379 136 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 136 I C 1.240 177.087 176.117 -0.451 0.000 1.063 136 I CA 0.215 61.403 61.300 -0.186 0.000 1.351 136 I CB 0.869 38.832 38.000 -0.062 0.000 1.410 136 I HN 0.781 nan 8.210 nan 0.000 0.505 137 G N 6.520 114.854 108.800 -0.777 0.000 3.266 137 G HA2 0.271 4.231 3.960 -0.000 0.000 0.238 137 G HA3 0.271 4.231 3.960 -0.000 0.000 0.238 137 G C 0.072 174.680 174.900 -0.487 0.000 1.076 137 G CA 0.026 44.428 45.100 -1.162 0.000 1.804 137 G HN 0.378 nan 8.290 nan 0.000 0.600 138 V N 0.405 120.119 119.914 -0.333 0.000 2.482 138 V HA 0.190 4.310 4.120 -0.000 0.000 0.295 138 V C 0.283 176.294 176.094 -0.139 0.000 1.026 138 V CA -1.471 60.723 62.300 -0.177 0.000 0.856 138 V CB 1.400 33.147 31.823 -0.126 0.000 1.001 138 V HN 0.361 nan 8.190 nan 0.000 0.424 139 C N 4.888 124.153 119.300 -0.058 0.000 2.648 139 C HA 0.198 4.658 4.460 -0.000 0.000 0.419 139 C C 2.152 177.206 174.990 0.106 0.000 1.352 139 C CA 0.686 59.740 59.018 0.060 0.000 1.816 139 C CB 0.307 28.155 27.740 0.180 0.000 2.598 139 C HN 1.078 nan 8.230 nan 0.000 0.598 140 T N 1.745 116.399 114.554 0.167 0.000 3.098 140 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 140 T C 1.501 176.293 174.700 0.154 0.000 1.145 140 T CA 1.643 63.823 62.100 0.133 0.000 1.092 140 T CB -0.520 68.432 68.868 0.140 0.000 0.908 140 T HN 0.940 nan 8.240 nan 0.000 0.526 141 H N 1.277 120.396 119.070 0.082 0.000 2.266 141 H HA 0.240 4.796 4.556 -0.000 0.000 0.309 141 H C 0.978 176.315 175.328 0.014 0.000 1.054 141 H CA 0.968 57.038 56.048 0.036 0.000 1.328 141 H CB 0.038 29.825 29.762 0.042 0.000 1.407 141 H HN 0.305 nan 8.280 nan 0.000 0.508 142 L N 0.094 121.303 121.223 -0.024 0.000 3.366 142 L HA 0.257 4.597 4.340 -0.000 0.000 0.304 142 L C 0.918 177.797 176.870 0.015 0.000 1.292 142 L CA 0.373 55.160 54.840 -0.087 0.000 1.012 142 L CB 1.459 43.444 42.059 -0.124 0.000 1.414 142 L HN 0.685 nan 8.230 nan 0.000 0.603 143 G N -0.203 108.616 108.800 0.031 0.000 2.155 143 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 143 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 143 G C 0.478 175.389 174.900 0.018 0.000 0.983 143 G CA 0.258 45.365 45.100 0.011 0.000 0.676 143 G HN 0.408 nan 8.290 nan 0.000 0.528 144 c N -0.825 117.807 118.600 0.052 0.000 2.633 144 c HA 0.500 5.070 4.570 -0.000 0.000 0.345 144 c C 1.391 175.496 174.090 0.025 0.000 1.384 144 c CA -0.240 56.113 56.329 0.040 0.000 2.418 144 c CB 1.096 43.635 42.510 0.049 0.000 2.425 144 c HN 0.426 nan 8.230 nan 0.000 0.705 145 V N 3.680 123.615 119.914 0.035 0.000 2.348 145 V HA 0.241 4.361 4.120 -0.000 0.000 0.270 145 V C -2.069 174.099 176.094 0.124 0.000 1.037 145 V CA -0.994 61.344 62.300 0.064 0.000 0.872 145 V CB 0.843 32.722 31.823 0.094 0.000 1.002 145 V HN 0.764 nan 8.190 nan 0.000 0.464 146 P HA 0.249 nan 4.420 nan 0.000 0.268 146 P C -0.414 177.076 177.300 0.316 0.000 1.204 146 P CA -0.054 63.168 63.100 0.204 0.000 0.768 146 P CB 0.553 32.295 31.700 0.070 0.000 0.842 147 I N 2.225 122.958 120.570 0.273 0.000 2.342 147 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 147 I C 0.748 176.989 176.117 0.208 0.000 1.010 147 I CA -0.416 61.013 61.300 0.216 0.000 1.308 147 I CB 0.965 39.079 38.000 0.190 0.000 1.400 147 I HN 0.338 nan 8.210 nan 0.000 0.488 148 A N 5.936 128.790 122.820 0.056 0.000 2.511 148 A HA 0.158 4.478 4.320 -0.000 0.000 0.242 148 A C 0.793 178.312 177.584 -0.109 0.000 1.069 148 A CA -0.059 51.916 52.037 -0.103 0.000 0.763 148 A CB -0.170 18.712 19.000 -0.197 0.000 1.001 148 A HN 0.918 nan 8.150 nan 0.000 0.498 149 N N -1.198 117.383 118.700 -0.198 0.000 2.740 149 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 149 N C -0.129 175.344 175.510 -0.060 0.000 1.062 149 N CA 1.188 54.160 53.050 -0.129 0.000 0.704 149 N CB -1.368 37.051 38.487 -0.113 0.000 0.968 149 N HN 1.281 nan 8.380 nan 0.000 0.547 150 A N -0.793 122.018 122.820 -0.015 0.000 2.469 150 A HA 0.942 5.262 4.320 -0.000 0.000 0.299 150 A C 0.675 178.268 177.584 0.015 0.000 1.098 150 A CA 0.250 52.279 52.037 -0.013 0.000 0.737 150 A CB 1.970 20.988 19.000 0.030 0.000 1.312 150 A HN 1.123 nan 8.150 nan 0.000 0.414 151 G N 0.225 108.967 108.800 -0.095 0.000 2.603 151 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 151 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 151 G C -0.362 174.611 174.900 0.123 0.000 1.286 151 G CA 0.153 45.253 45.100 0.000 0.000 0.871 151 G HN 0.663 nan 8.290 nan 0.000 0.568 152 D N -0.505 120.078 120.400 0.305 0.000 2.347 152 D HA 0.132 4.772 4.640 -0.000 0.000 0.215 152 D C 1.511 177.524 176.300 -0.478 0.000 0.976 152 D CA 1.085 54.974 54.000 -0.185 0.000 0.884 152 D CB -0.060 40.459 40.800 -0.468 0.000 0.915 152 D HN 0.291 nan 8.370 nan 0.000 0.526 153 F N -0.691 119.333 119.950 0.122 0.000 2.698 153 F HA 0.320 4.847 4.527 -0.000 0.000 0.304 153 F C 1.561 177.386 175.800 0.042 0.000 1.108 153 F CA -0.445 57.603 58.000 0.079 0.000 1.263 153 F CB 0.494 39.557 39.000 0.105 0.000 1.013 153 F HN -0.122 nan 8.300 nan 0.000 0.532 154 G N 0.968 109.832 108.800 0.107 0.000 2.341 154 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.292 154 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.292 154 G C 0.885 175.769 174.900 -0.026 0.000 1.021 154 G CA 0.466 45.578 45.100 0.020 0.000 0.905 154 G HN 0.711 nan 8.290 nan 0.000 0.508 155 G N -1.198 107.596 108.800 -0.010 0.000 2.443 155 G HA2 0.568 4.528 3.960 -0.000 0.000 0.188 155 G HA3 0.568 4.528 3.960 -0.000 0.000 0.188 155 G C -0.197 174.396 174.900 -0.511 0.000 1.654 155 G CA 0.041 44.999 45.100 -0.236 0.000 0.685 155 G HN 0.506 nan 8.290 nan 0.000 0.694 156 Y N -1.470 118.979 120.300 0.249 0.000 2.562 156 Y HA 0.650 5.200 4.550 -0.000 0.000 0.345 156 Y C -1.600 174.517 175.900 0.363 0.000 1.045 156 Y CA -1.145 57.112 58.100 0.262 0.000 1.028 156 Y CB 2.312 40.912 38.460 0.234 0.000 1.297 156 Y HN 0.356 nan 8.280 nan 0.000 0.463 157 Y N 1.686 122.160 120.300 0.290 0.000 2.346 157 Y HA 0.559 5.109 4.550 -0.000 0.000 0.332 157 Y C -1.275 174.725 175.900 0.167 0.000 0.985 157 Y CA -1.686 56.476 58.100 0.103 0.000 1.112 157 Y CB 1.324 39.732 38.460 -0.087 0.000 1.170 157 Y HN 0.880 nan 8.280 nan 0.000 0.447 158 C N 10.390 129.488 119.300 -0.336 0.000 2.246 158 C HA 0.443 4.903 4.460 -0.000 0.000 0.329 158 C C -1.194 173.333 174.990 -0.771 0.000 1.221 158 C CA -1.964 56.875 59.018 -0.298 0.000 1.697 158 C CB 0.233 28.002 27.740 0.048 0.000 2.312 158 C HN 0.821 nan 8.230 nan 0.000 0.509 159 P HA 0.004 nan 4.420 nan 0.000 0.229 159 P C 1.480 178.637 177.300 -0.238 0.000 1.160 159 P CA 1.037 63.883 63.100 -0.424 0.000 0.777 159 P CB -0.061 31.592 31.700 -0.078 0.000 0.814 160 c N -0.591 117.866 118.600 -0.238 0.000 2.413 160 c HA -0.090 4.480 4.570 -0.000 0.000 0.276 160 c C 1.852 175.506 174.090 -0.727 0.000 1.248 160 c CA 1.260 57.343 56.329 -0.410 0.000 1.742 160 c CB -2.143 40.170 42.510 -0.329 0.000 2.017 160 c HN 0.418 nan 8.230 nan 0.000 0.481 161 H N -1.850 117.224 119.070 0.006 0.000 3.182 161 H HA 0.380 4.936 4.556 -0.000 0.000 0.254 161 H C 1.129 176.447 175.328 -0.017 0.000 1.197 161 H CA 0.547 56.605 56.048 0.016 0.000 1.061 161 H CB -0.113 29.683 29.762 0.057 0.000 1.722 161 H HN 0.355 nan 8.280 nan 0.000 0.662 162 G N 1.132 109.931 108.800 -0.002 0.000 2.248 162 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 162 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 162 G C -0.265 174.722 174.900 0.144 0.000 1.085 162 G CA 0.155 45.312 45.100 0.096 0.000 0.845 162 G HN 0.292 nan 8.290 nan 0.000 0.494 163 S N 0.845 116.514 115.700 -0.052 0.000 2.465 163 S HA 0.457 4.927 4.470 -0.000 0.000 0.279 163 S C 0.178 174.732 174.600 -0.077 0.000 1.201 163 S CA -0.457 57.691 58.200 -0.086 0.000 1.053 163 S CB 0.492 63.579 63.200 -0.189 0.000 0.953 163 S HN 0.442 nan 8.310 nan 0.000 0.488 164 H N 2.834 121.827 119.070 -0.128 0.000 2.519 164 H HA 0.322 4.878 4.556 -0.000 0.000 0.316 164 H C -1.054 174.196 175.328 -0.130 0.000 1.065 164 H CA -0.281 55.825 56.048 0.097 0.000 1.264 164 H CB 0.821 30.773 29.762 0.317 0.000 1.413 164 H HN 0.531 nan 8.280 nan 0.000 0.465 165 Y N 1.191 121.680 120.300 0.315 0.000 2.549 165 Y HA 0.106 4.656 4.550 -0.000 0.000 0.339 165 Y C 0.550 176.608 175.900 0.263 0.000 1.053 165 Y CA -1.062 57.180 58.100 0.237 0.000 1.105 165 Y CB 1.111 39.749 38.460 0.297 0.000 1.258 165 Y HN 0.671 nan 8.280 nan 0.000 0.478 166 D N -0.003 120.592 120.400 0.326 0.000 2.511 166 D HA 0.403 5.043 4.640 -0.000 0.000 0.276 166 D C 0.701 177.153 176.300 0.254 0.000 1.220 166 D CA -0.518 53.635 54.000 0.256 0.000 1.077 166 D CB 0.472 41.353 40.800 0.136 0.000 1.126 166 D HN 0.547 nan 8.370 nan 0.000 0.583 167 A N -0.862 122.049 122.820 0.151 0.000 2.239 167 A HA -0.003 4.317 4.320 -0.000 0.000 0.209 167 A C 1.872 179.570 177.584 0.190 0.000 1.171 167 A CA 1.031 53.135 52.037 0.111 0.000 0.768 167 A CB -0.784 18.243 19.000 0.044 0.000 0.790 167 A HN 0.380 nan 8.150 nan 0.000 0.478 168 S N -1.832 113.984 115.700 0.194 0.000 2.517 168 S HA 0.362 4.832 4.470 -0.000 0.000 0.214 168 S C 1.338 176.068 174.600 0.217 0.000 0.991 168 S CA 1.150 59.456 58.200 0.178 0.000 0.906 168 S CB -0.130 63.135 63.200 0.108 0.000 0.789 168 S HN 1.643 nan 8.310 nan 0.000 0.513 169 G N 1.486 110.465 108.800 0.298 0.000 2.141 169 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 169 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 169 G C -0.003 175.047 174.900 0.250 0.000 0.982 169 G CA -0.170 45.078 45.100 0.246 0.000 0.662 169 G HN 0.504 nan 8.290 nan 0.000 0.527 170 R N -0.451 120.195 120.500 0.243 0.000 2.441 170 R HA 0.546 4.886 4.340 -0.000 0.000 0.284 170 R C 0.308 176.731 176.300 0.205 0.000 1.070 170 R CA -0.808 55.406 56.100 0.190 0.000 1.047 170 R CB 1.014 31.358 30.300 0.073 0.000 1.016 170 R HN 0.214 nan 8.270 nan 0.000 0.477 171 I N 2.594 123.244 120.570 0.133 0.000 2.496 171 I HA 0.008 4.178 4.170 -0.000 0.000 0.285 171 I C 0.677 176.680 176.117 -0.190 0.000 1.080 171 I CA 0.477 61.716 61.300 -0.101 0.000 1.404 171 I CB 0.546 38.490 38.000 -0.093 0.000 1.403 171 I HN 0.580 nan 8.210 nan 0.000 0.539 172 R N 5.507 125.822 120.500 -0.309 0.000 2.507 172 R HA 0.318 4.658 4.340 -0.000 0.000 0.230 172 R C 0.009 176.163 176.300 -0.244 0.000 0.897 172 R CA -0.059 55.783 56.100 -0.431 0.000 1.006 172 R CB 0.237 29.846 30.300 -1.153 0.000 1.341 172 R HN 0.541 nan 8.270 nan 0.000 0.604 173 K N -0.306 120.009 120.400 -0.141 0.000 2.568 173 K HA 0.436 4.756 4.320 -0.000 0.000 0.273 173 K C -0.922 175.657 176.600 -0.035 0.000 0.951 173 K CA 0.195 56.447 56.287 -0.060 0.000 0.854 173 K CB 2.171 34.633 32.500 -0.063 0.000 1.424 173 K HN 0.170 nan 8.250 nan 0.000 0.427 174 G N 2.206 110.988 108.800 -0.030 0.000 2.631 174 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.504 174 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.504 174 G C -2.103 172.723 174.900 -0.123 0.000 1.306 174 G CA -0.305 44.772 45.100 -0.037 0.000 0.897 174 G HN 0.455 nan 8.290 nan 0.000 0.520 175 P HA 0.299 nan 4.420 nan 0.000 0.231 175 P C 1.058 178.198 177.300 -0.268 0.000 1.168 175 P CA 1.283 64.184 63.100 -0.331 0.000 0.779 175 P CB -0.011 31.276 31.700 -0.688 0.000 0.844 176 A N 2.901 125.600 122.820 -0.201 0.000 2.566 176 A HA 0.117 4.437 4.320 -0.000 0.000 0.245 176 A C -0.909 176.691 177.584 0.026 0.000 1.056 176 A CA -0.571 51.470 52.037 0.007 0.000 0.757 176 A CB -0.371 18.657 19.000 0.048 0.000 0.979 176 A HN 0.158 nan 8.150 nan 0.000 0.508 177 P HA 0.072 nan 4.420 nan 0.000 0.224 177 P C 0.076 177.411 177.300 0.057 0.000 1.157 177 P CA 0.919 64.053 63.100 0.058 0.000 0.799 177 P CB 0.151 31.891 31.700 0.067 0.000 0.809 178 L N -1.304 119.972 121.223 0.089 0.000 2.277 178 L HA 0.429 4.769 4.340 -0.000 0.000 0.254 178 L C 0.053 177.011 176.870 0.146 0.000 1.044 178 L CA -1.366 53.528 54.840 0.090 0.000 0.842 178 L CB 1.000 43.101 42.059 0.069 0.000 1.422 178 L HN -0.299 nan 8.230 nan 0.000 0.422 179 N N 0.972 119.746 118.700 0.124 0.000 2.508 179 N HA 0.354 5.094 4.740 -0.000 0.000 0.264 179 N C -0.472 175.095 175.510 0.095 0.000 1.216 179 N CA -0.337 52.805 53.050 0.155 0.000 0.943 179 N CB 0.624 39.178 38.487 0.112 0.000 1.113 179 N HN 0.379 nan 8.380 nan 0.000 0.447 180 L N 0.482 121.719 121.223 0.022 0.000 2.529 180 L HA -0.040 4.300 4.340 -0.000 0.000 0.287 180 L C 1.343 178.190 176.870 -0.038 0.000 1.241 180 L CA 0.444 55.215 54.840 -0.114 0.000 0.857 180 L CB 0.115 41.983 42.059 -0.318 0.000 1.113 180 L HN 0.463 nan 8.230 nan 0.000 0.504 181 E N 1.784 121.960 120.200 -0.040 0.000 2.344 181 E HA 0.171 4.521 4.350 -0.000 0.000 0.270 181 E C -1.134 175.487 176.600 0.034 0.000 1.021 181 E CA -0.586 55.819 56.400 0.008 0.000 0.887 181 E CB 1.062 30.771 29.700 0.015 0.000 0.997 181 E HN 0.309 nan 8.360 nan 0.000 0.429 182 V N 8.274 128.230 119.914 0.071 0.000 2.368 182 V HA 0.241 4.361 4.120 -0.000 0.000 0.266 182 V C -1.628 174.545 176.094 0.131 0.000 1.045 182 V CA -1.309 61.065 62.300 0.123 0.000 0.899 182 V CB 0.727 32.632 31.823 0.136 0.000 1.006 182 V HN 0.732 nan 8.190 nan 0.000 0.470 183 P HA 0.156 nan 4.420 nan 0.000 0.276 183 P C -0.139 177.249 177.300 0.146 0.000 1.261 183 P CA -0.368 62.838 63.100 0.176 0.000 0.800 183 P CB 0.912 32.694 31.700 0.137 0.000 1.066 184 S N 0.964 116.726 115.700 0.103 0.000 2.498 184 S HA 0.327 4.797 4.470 -0.000 0.000 0.281 184 S C -0.680 173.919 174.600 -0.002 0.000 1.265 184 S CA -0.170 58.037 58.200 0.011 0.000 1.071 184 S CB -1.406 61.818 63.200 0.039 0.000 0.894 184 S HN 0.428 nan 8.310 nan 0.000 0.491 185 Y N 1.702 121.903 120.300 -0.165 0.000 2.638 185 Y HA 0.770 5.320 4.550 -0.000 0.000 0.335 185 Y C -1.070 174.658 175.900 -0.287 0.000 1.155 185 Y CA -1.238 56.696 58.100 -0.276 0.000 1.046 185 Y CB 0.872 39.103 38.460 -0.383 0.000 1.303 185 Y HN 0.641 nan 8.280 nan 0.000 0.460 186 E N 1.331 121.430 120.200 -0.169 0.000 2.392 186 E HA 0.526 4.876 4.350 -0.000 0.000 0.279 186 E C -2.268 174.133 176.600 -0.332 0.000 0.964 186 E CA -0.959 55.312 56.400 -0.215 0.000 0.777 186 E CB 2.086 31.720 29.700 -0.110 0.000 1.249 186 E HN 0.461 nan 8.360 nan 0.000 0.449 187 F N 1.528 121.479 119.950 0.003 0.000 2.391 187 F HA 0.251 4.778 4.527 -0.000 0.000 0.359 187 F C 1.413 177.185 175.800 -0.047 0.000 1.122 187 F CA -0.378 57.594 58.000 -0.045 0.000 1.120 187 F CB 1.930 40.907 39.000 -0.039 0.000 1.142 187 F HN 0.641 nan 8.300 nan 0.000 0.483 188 T N -2.032 112.563 114.554 0.069 0.000 3.081 188 T HA 0.205 4.554 4.350 -0.000 0.000 0.255 188 T C 0.476 175.201 174.700 0.041 0.000 1.113 188 T CA 0.559 62.678 62.100 0.030 0.000 1.082 188 T CB -0.228 68.630 68.868 -0.016 0.000 0.939 188 T HN 0.544 nan 8.240 nan 0.000 0.506 189 S N 0.946 116.685 115.700 0.065 0.000 2.669 189 S HA 0.287 4.757 4.470 -0.000 0.000 0.266 189 S C -0.365 174.255 174.600 0.033 0.000 1.149 189 S CA -0.267 57.956 58.200 0.039 0.000 0.842 189 S CB 0.764 63.973 63.200 0.014 0.000 1.160 189 S HN 0.137 nan 8.310 nan 0.000 0.487 190 D N 0.879 121.285 120.400 0.009 0.000 2.264 190 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 190 D C 1.004 177.303 176.300 -0.003 0.000 0.966 190 D CA 1.678 55.676 54.000 -0.004 0.000 0.864 190 D CB -0.448 40.358 40.800 0.011 0.000 0.933 190 D HN 0.723 nan 8.370 nan 0.000 0.499 191 D N -1.292 119.105 120.400 -0.005 0.000 2.423 191 D HA -0.023 4.617 4.640 -0.000 0.000 0.212 191 D C 0.495 176.754 176.300 -0.070 0.000 1.060 191 D CA -0.117 53.870 54.000 -0.021 0.000 0.872 191 D CB 0.196 40.996 40.800 0.000 0.000 1.012 191 D HN 0.055 nan 8.370 nan 0.000 0.503 192 M N 1.535 121.104 119.600 -0.051 0.000 2.436 192 M HA 0.415 4.895 4.480 -0.000 0.000 0.331 192 M C -0.898 175.345 176.300 -0.095 0.000 1.135 192 M CA -0.995 54.251 55.300 -0.090 0.000 0.987 192 M CB 2.717 35.274 32.600 -0.072 0.000 1.687 192 M HN -0.179 nan 8.290 nan 0.000 0.445 193 V N 5.156 124.931 119.914 -0.230 0.000 2.638 193 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 193 V C -1.152 174.718 176.094 -0.373 0.000 1.052 193 V CA -0.567 61.510 62.300 -0.371 0.000 0.885 193 V CB 2.173 33.640 31.823 -0.593 0.000 0.999 193 V HN 0.768 nan 8.190 nan 0.000 0.424 194 I N 7.065 127.436 120.570 -0.332 0.000 2.362 194 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 194 I C -0.509 175.418 176.117 -0.317 0.000 0.994 194 I CA -0.845 60.282 61.300 -0.288 0.000 1.158 194 I CB 1.859 39.750 38.000 -0.182 0.000 1.315 194 I HN 0.268 nan 8.210 nan 0.000 0.451 195 V N 5.372 125.028 119.914 -0.431 0.000 2.427 195 V HA 0.931 5.051 4.120 -0.000 0.000 0.286 195 V C 0.572 176.402 176.094 -0.441 0.000 1.034 195 V CA -0.190 61.780 62.300 -0.549 0.000 0.893 195 V CB 0.891 32.141 31.823 -0.955 0.000 0.982 195 V HN 1.095 nan 8.190 nan 0.000 0.452 196 G N 0.000 108.686 108.800 -0.190 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 45.213 45.100 0.188 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925