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 3ias_1_2 DATA FIRST_RESID 3 DATA SEQUENCE FFDDKQDFLE ETFAKYPPEG RRAAIMPLLR RVQQEEGWIR PERIEEIARL DATA SEQUENCE VGTTPTEVMG VASFYSYYQF VPTGKYHLQV CATLSCKLAG AEELWDYLTE DATA SEQUENCE TLGIGPGEVT PDGLFSVQKV ECLGSCHTAP VIQVNDEPYV EcVTRARLEA DATA SEQUENCE LLAGLRAGKR LEEIELPGKc GHHVHEVE 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.616 175.800 -0.306 0.000 0.967 3 F CA 0.000 57.857 58.000 -0.239 0.000 1.383 3 F CB 0.000 38.786 39.000 -0.357 0.000 1.145 4 F N 2.535 122.715 119.950 0.383 0.000 2.811 4 F HA 0.126 4.653 4.527 -0.000 0.000 0.301 4 F C 1.418 177.297 175.800 0.133 0.000 1.151 4 F CA 0.983 59.147 58.000 0.273 0.000 1.412 4 F CB -0.573 38.581 39.000 0.256 0.000 1.113 4 F HN 0.071 nan 8.300 nan 0.000 0.579 5 D N -0.413 120.103 120.400 0.194 0.000 2.182 5 D HA -0.228 4.411 4.640 -0.000 0.000 0.201 5 D C 1.920 178.256 176.300 0.060 0.000 0.986 5 D CA 1.283 55.351 54.000 0.113 0.000 0.847 5 D CB -0.280 40.557 40.800 0.061 0.000 0.942 5 D HN 0.207 nan 8.370 nan 0.000 0.467 6 D N 1.506 121.899 120.400 -0.011 0.000 2.077 6 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 6 D C 0.719 177.019 176.300 0.000 0.000 0.983 6 D CA 1.031 54.993 54.000 -0.062 0.000 0.841 6 D CB -0.004 40.675 40.800 -0.203 0.000 0.992 6 D HN 0.137 nan 8.370 nan 0.000 0.450 7 K N 1.964 122.381 120.400 0.027 0.000 2.222 7 K HA 0.110 4.430 4.320 -0.000 0.000 0.243 7 K C 0.662 177.400 176.600 0.231 0.000 1.160 7 K CA -0.172 56.180 56.287 0.108 0.000 1.090 7 K CB 1.022 33.572 32.500 0.083 0.000 1.694 7 K HN 0.180 nan 8.250 nan 0.000 0.361 8 Q N 0.926 120.828 119.800 0.171 0.000 2.230 8 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 8 Q C 0.424 176.531 176.000 0.178 0.000 0.963 8 Q CA 1.155 57.067 55.803 0.182 0.000 0.866 8 Q CB 0.132 28.942 28.738 0.120 0.000 0.931 8 Q HN 0.568 nan 8.270 nan 0.000 0.452 9 D N -0.244 120.252 120.400 0.160 0.000 2.312 9 D HA -0.083 4.557 4.640 -0.000 0.000 0.211 9 D C 1.437 177.833 176.300 0.161 0.000 0.964 9 D CA 0.370 54.448 54.000 0.130 0.000 0.877 9 D CB -0.106 40.755 40.800 0.101 0.000 0.924 9 D HN 0.186 nan 8.370 nan 0.000 0.515 10 F N 1.028 121.029 119.950 0.086 0.000 2.147 10 F HA -0.017 4.510 4.527 -0.000 0.000 0.291 10 F C 2.063 177.896 175.800 0.055 0.000 1.093 10 F CA 0.704 58.753 58.000 0.081 0.000 1.263 10 F CB -0.194 38.887 39.000 0.135 0.000 1.036 10 F HN -0.195 nan 8.300 nan 0.000 0.481 11 L N 0.473 121.794 121.223 0.163 0.000 1.978 11 L HA -0.293 4.047 4.340 -0.000 0.000 0.218 11 L C 2.401 179.288 176.870 0.029 0.000 1.075 11 L CA 2.129 56.975 54.840 0.010 0.000 0.767 11 L CB -1.299 40.907 42.059 0.244 0.000 0.890 11 L HN 0.231 nan 8.230 nan 0.000 0.434 12 E N -0.047 120.221 120.200 0.113 0.000 2.132 12 E HA -0.364 3.986 4.350 -0.000 0.000 0.218 12 E C 2.091 178.697 176.600 0.010 0.000 1.058 12 E CA 2.313 58.767 56.400 0.090 0.000 0.882 12 E CB -0.265 29.470 29.700 0.057 0.000 0.774 12 E HN 0.543 nan 8.360 nan 0.000 0.467 13 E N 0.049 120.194 120.200 -0.091 0.000 2.077 13 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 13 E C 2.115 178.572 176.600 -0.239 0.000 0.989 13 E CA 2.020 58.330 56.400 -0.149 0.000 0.800 13 E CB -0.017 29.589 29.700 -0.157 0.000 0.746 13 E HN 0.355 nan 8.360 nan 0.000 0.452 14 T N -1.324 112.985 114.554 -0.407 0.000 2.857 14 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 14 T C 1.687 176.211 174.700 -0.294 0.000 1.048 14 T CA 0.684 62.515 62.100 -0.449 0.000 1.139 14 T CB -0.581 67.893 68.868 -0.656 0.000 0.874 14 T HN 0.078 nan 8.240 nan 0.000 0.455 15 F N 2.464 122.325 119.950 -0.147 0.000 2.250 15 F HA 0.167 4.694 4.527 -0.000 0.000 0.301 15 F C 2.769 178.524 175.800 -0.074 0.000 1.077 15 F CA 0.218 58.198 58.000 -0.034 0.000 1.348 15 F CB -0.862 38.117 39.000 -0.035 0.000 1.040 15 F HN 0.281 nan 8.300 nan 0.000 0.509 16 A N -0.256 122.581 122.820 0.027 0.000 1.969 16 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 16 A C 2.211 179.700 177.584 -0.158 0.000 1.169 16 A CA 1.200 53.211 52.037 -0.045 0.000 0.635 16 A CB -0.517 18.446 19.000 -0.061 0.000 0.810 16 A HN 0.319 nan 8.150 nan 0.000 0.445 17 K N -1.475 118.704 120.400 -0.369 0.000 2.281 17 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 17 K C -0.555 175.674 176.600 -0.618 0.000 1.046 17 K CA 0.804 56.734 56.287 -0.595 0.000 0.938 17 K CB -0.200 31.753 32.500 -0.912 0.000 0.737 17 K HN 0.659 nan 8.250 nan 0.000 0.458 18 Y N -0.207 120.098 120.300 0.008 0.000 2.524 18 Y HA 0.334 4.884 4.550 -0.000 0.000 0.344 18 Y C -2.248 173.670 175.900 0.030 0.000 1.012 18 Y CA -3.828 54.283 58.100 0.018 0.000 1.068 18 Y CB -0.028 38.446 38.460 0.024 0.000 1.249 18 Y HN -0.204 nan 8.280 nan 0.000 0.468 19 P HA -0.054 nan 4.420 nan 0.000 0.271 19 P C -1.766 175.588 177.300 0.091 0.000 1.228 19 P CA -0.687 62.472 63.100 0.097 0.000 0.797 19 P CB 0.253 31.999 31.700 0.077 0.000 0.914 20 P HA -0.167 nan 4.420 nan 0.000 0.219 20 P C 1.064 178.371 177.300 0.011 0.000 1.150 20 P CA 1.519 64.628 63.100 0.014 0.000 0.814 20 P CB 0.049 31.747 31.700 -0.002 0.000 0.787 21 E N 0.695 120.907 120.200 0.020 0.000 2.170 21 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 21 E C 1.547 178.159 176.600 0.020 0.000 0.981 21 E CA 0.989 57.396 56.400 0.012 0.000 0.830 21 E CB -1.158 28.547 29.700 0.009 0.000 0.775 21 E HN 0.130 nan 8.360 nan 0.000 0.470 22 G N 1.777 110.599 108.800 0.037 0.000 3.581 22 G HA2 0.098 4.058 3.960 -0.000 0.000 0.255 22 G HA3 0.098 4.058 3.960 -0.000 0.000 0.255 22 G C 0.839 175.765 174.900 0.045 0.000 1.121 22 G CA -0.539 44.575 45.100 0.022 0.000 1.739 22 G HN 0.068 nan 8.290 nan 0.000 0.646 23 R N 0.078 120.624 120.500 0.077 0.000 2.120 23 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 23 R C 2.328 178.703 176.300 0.124 0.000 1.123 23 R CA 0.487 56.698 56.100 0.185 0.000 0.975 23 R CB -0.050 30.332 30.300 0.137 0.000 0.866 23 R HN 0.239 nan 8.270 nan 0.000 0.446 24 R N 0.657 121.174 120.500 0.028 0.000 2.154 24 R HA -0.175 4.165 4.340 -0.000 0.000 0.248 24 R C 2.171 178.397 176.300 -0.124 0.000 1.155 24 R CA 1.423 57.508 56.100 -0.025 0.000 0.979 24 R CB -0.638 29.644 30.300 -0.030 0.000 0.869 24 R HN 0.269 nan 8.270 nan 0.000 0.452 25 A N 1.312 123.982 122.820 -0.250 0.000 1.948 25 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 25 A C 2.392 179.645 177.584 -0.551 0.000 1.177 25 A CA 1.921 53.607 52.037 -0.585 0.000 0.636 25 A CB -0.508 17.752 19.000 -1.232 0.000 0.815 25 A HN 0.400 nan 8.150 nan 0.000 0.449 26 A N -0.415 122.208 122.820 -0.328 0.000 2.067 26 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 26 A C 1.964 179.422 177.584 -0.211 0.000 1.158 26 A CA 1.209 53.097 52.037 -0.248 0.000 0.661 26 A CB -0.631 18.064 19.000 -0.509 0.000 0.801 26 A HN 0.518 nan 8.150 nan 0.000 0.452 27 I N -0.489 119.988 120.570 -0.154 0.000 2.113 27 I HA -0.417 3.753 4.170 -0.000 0.000 0.242 27 I C 2.812 178.879 176.117 -0.084 0.000 1.064 27 I CA 2.012 63.252 61.300 -0.100 0.000 1.320 27 I CB -0.350 37.628 38.000 -0.037 0.000 1.028 27 I HN 0.387 nan 8.210 nan 0.000 0.406 28 M N 0.005 119.565 119.600 -0.066 0.000 2.065 28 M HA -0.158 4.322 4.480 -0.000 0.000 0.259 28 M C -0.304 175.997 176.300 0.003 0.000 1.071 28 M CA 2.187 57.477 55.300 -0.017 0.000 1.109 28 M CB -2.007 30.553 32.600 -0.066 0.000 1.313 28 M HN 0.149 nan 8.290 nan 0.000 0.408 29 P HA -0.093 nan 4.420 nan 0.000 0.218 29 P C 1.682 179.034 177.300 0.086 0.000 1.149 29 P CA 1.319 64.463 63.100 0.074 0.000 0.817 29 P CB -0.198 31.547 31.700 0.075 0.000 0.785 30 L N -0.914 120.279 121.223 -0.051 0.000 2.005 30 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 30 L C 2.662 179.467 176.870 -0.109 0.000 1.072 30 L CA 1.122 55.880 54.840 -0.137 0.000 0.744 30 L CB -1.271 40.550 42.059 -0.396 0.000 0.895 30 L HN -0.103 nan 8.230 nan 0.000 0.433 31 L N -0.012 121.079 121.223 -0.220 0.000 2.051 31 L HA -0.278 4.062 4.340 -0.000 0.000 0.214 31 L C 2.768 179.366 176.870 -0.452 0.000 1.076 31 L CA 1.777 56.352 54.840 -0.442 0.000 0.758 31 L CB -1.205 40.419 42.059 -0.725 0.000 0.890 31 L HN 0.285 nan 8.230 nan 0.000 0.433 32 R N -0.281 120.093 120.500 -0.211 0.000 2.097 32 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 32 R C 2.473 178.774 176.300 0.001 0.000 1.135 32 R CA 1.524 57.638 56.100 0.023 0.000 0.934 32 R CB -0.248 30.147 30.300 0.159 0.000 0.846 32 R HN 0.201 nan 8.270 nan 0.000 0.431 33 R N -0.348 120.154 120.500 0.002 0.000 2.080 33 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 33 R C 2.193 178.413 176.300 -0.134 0.000 1.137 33 R CA 1.969 58.034 56.100 -0.058 0.000 0.943 33 R CB -0.747 29.476 30.300 -0.129 0.000 0.846 33 R HN 0.182 nan 8.270 nan 0.000 0.431 34 V N 1.411 121.168 119.914 -0.262 0.000 2.546 34 V HA -0.278 3.842 4.120 -0.000 0.000 0.254 34 V C 2.542 178.431 176.094 -0.341 0.000 1.076 34 V CA 1.673 63.662 62.300 -0.518 0.000 1.087 34 V CB -0.548 30.890 31.823 -0.642 0.000 0.674 34 V HN 0.348 nan 8.190 nan 0.000 0.470 35 Q N 0.418 120.059 119.800 -0.266 0.000 1.946 35 Q HA -0.195 4.145 4.340 -0.000 0.000 0.199 35 Q C 2.541 178.488 176.000 -0.089 0.000 0.979 35 Q CA 2.070 57.743 55.803 -0.217 0.000 0.834 35 Q CB -0.474 28.122 28.738 -0.236 0.000 0.899 35 Q HN 0.908 nan 8.270 nan 0.000 0.431 36 Q N -0.243 119.566 119.800 0.015 0.000 2.376 36 Q HA -0.151 4.189 4.340 -0.000 0.000 0.211 36 Q C 1.338 177.336 176.000 -0.004 0.000 0.986 36 Q CA 1.101 56.938 55.803 0.057 0.000 0.886 36 Q CB 0.014 28.806 28.738 0.090 0.000 0.927 36 Q HN 0.263 nan 8.270 nan 0.000 0.457 37 E N 1.206 121.383 120.200 -0.038 0.000 2.099 37 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 37 E C 1.137 177.702 176.600 -0.058 0.000 0.962 37 E CA 0.745 57.123 56.400 -0.035 0.000 0.826 37 E CB 0.364 30.086 29.700 0.036 0.000 0.788 37 E HN 0.539 nan 8.360 nan 0.000 0.461 38 E N -0.870 119.270 120.200 -0.101 0.000 2.498 38 E HA 0.154 4.504 4.350 -0.000 0.000 0.203 38 E C 0.881 177.400 176.600 -0.135 0.000 1.013 38 E CA 0.352 56.655 56.400 -0.161 0.000 0.927 38 E CB 1.091 30.612 29.700 -0.298 0.000 1.012 38 E HN 0.335 nan 8.360 nan 0.000 0.482 39 G N 1.680 110.438 108.800 -0.070 0.000 2.304 39 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 39 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 39 G C -0.027 174.934 174.900 0.101 0.000 1.014 39 G CA 0.712 45.832 45.100 0.033 0.000 0.619 39 G HN 0.278 nan 8.290 nan 0.000 0.525 40 W N -1.099 120.078 121.300 -0.204 0.000 2.982 40 W HA 0.673 5.333 4.660 -0.000 0.000 0.344 40 W C -1.410 174.938 176.519 -0.284 0.000 1.215 40 W CA -1.940 55.245 57.345 -0.267 0.000 1.182 40 W CB 0.143 29.480 29.460 -0.205 0.000 1.437 40 W HN 0.158 nan 8.180 nan 0.000 0.570 41 I N 2.938 123.371 120.570 -0.228 0.000 2.339 41 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 41 I C 0.259 176.269 176.117 -0.178 0.000 0.994 41 I CA -0.931 60.131 61.300 -0.398 0.000 1.191 41 I CB 1.305 39.002 38.000 -0.505 0.000 1.343 41 I HN 0.222 nan 8.210 nan 0.000 0.458 42 R N 7.392 127.644 120.500 -0.414 0.000 2.457 42 R HA 0.292 4.632 4.340 -0.000 0.000 0.284 42 R C -1.457 174.851 176.300 0.013 0.000 1.024 42 R CA -1.427 54.561 56.100 -0.185 0.000 1.025 42 R CB 0.580 30.647 30.300 -0.388 0.000 1.063 42 R HN 0.363 nan 8.270 nan 0.000 0.493 43 P HA -0.239 nan 4.420 nan 0.000 0.217 43 P C 0.193 177.526 177.300 0.055 0.000 1.151 43 P CA 1.515 64.683 63.100 0.113 0.000 0.849 43 P CB 0.370 32.142 31.700 0.121 0.000 0.787 44 E N -0.210 120.004 120.200 0.025 0.000 2.077 44 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 44 E C 2.266 178.865 176.600 -0.001 0.000 0.989 44 E CA 1.099 57.507 56.400 0.013 0.000 0.800 44 E CB -0.597 29.104 29.700 0.002 0.000 0.746 44 E HN 0.241 nan 8.360 nan 0.000 0.452 45 R N 0.496 120.964 120.500 -0.054 0.000 2.091 45 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 45 R C 2.369 178.652 176.300 -0.029 0.000 1.136 45 R CA 1.187 57.234 56.100 -0.087 0.000 0.959 45 R CB -0.798 29.361 30.300 -0.236 0.000 0.856 45 R HN 0.312 nan 8.270 nan 0.000 0.437 46 I N 1.269 121.837 120.570 -0.003 0.000 2.202 46 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 46 I C 2.219 178.357 176.117 0.036 0.000 1.091 46 I CA 1.269 62.587 61.300 0.030 0.000 1.368 46 I CB -0.526 37.520 38.000 0.078 0.000 1.058 46 I HN 0.221 nan 8.210 nan 0.000 0.410 47 E N 0.801 121.024 120.200 0.040 0.000 2.097 47 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 47 E C 2.010 178.637 176.600 0.044 0.000 1.000 47 E CA 1.661 58.086 56.400 0.041 0.000 0.804 47 E CB -0.169 29.556 29.700 0.040 0.000 0.740 47 E HN 0.530 nan 8.360 nan 0.000 0.454 48 E N 1.095 121.326 120.200 0.051 0.000 2.007 48 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 48 E C 2.219 178.857 176.600 0.062 0.000 0.999 48 E CA 0.953 57.399 56.400 0.076 0.000 0.811 48 E CB -0.127 29.645 29.700 0.119 0.000 0.762 48 E HN 0.158 nan 8.360 nan 0.000 0.450 49 I N 1.333 121.924 120.570 0.036 0.000 2.229 49 I HA -0.375 3.795 4.170 -0.000 0.000 0.250 49 I C 2.588 178.710 176.117 0.009 0.000 1.096 49 I CA 1.189 62.476 61.300 -0.021 0.000 1.358 49 I CB -0.581 37.383 38.000 -0.059 0.000 1.047 49 I HN 0.293 nan 8.210 nan 0.000 0.422 50 A N 1.175 124.010 122.820 0.026 0.000 1.834 50 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 50 A C 2.360 179.968 177.584 0.039 0.000 1.203 50 A CA 2.087 54.144 52.037 0.033 0.000 0.621 50 A CB -0.762 18.259 19.000 0.035 0.000 0.841 50 A HN 0.315 nan 8.150 nan 0.000 0.446 51 R N -0.660 119.865 120.500 0.041 0.000 2.103 51 R HA -0.083 4.257 4.340 -0.000 0.000 0.242 51 R C 2.164 178.493 176.300 0.049 0.000 1.142 51 R CA 1.512 57.636 56.100 0.040 0.000 0.960 51 R CB -0.606 29.720 30.300 0.043 0.000 0.858 51 R HN 0.538 nan 8.270 nan 0.000 0.439 52 L N -0.188 121.076 121.223 0.067 0.000 2.042 52 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 52 L C 2.111 179.081 176.870 0.168 0.000 1.076 52 L CA 1.095 55.999 54.840 0.107 0.000 0.749 52 L CB -0.139 41.973 42.059 0.089 0.000 0.893 52 L HN 0.129 nan 8.230 nan 0.000 0.432 53 V N -0.755 119.243 119.914 0.140 0.000 3.650 53 V HA 0.210 4.330 4.120 -0.000 0.000 0.271 53 V C 0.974 177.124 176.094 0.093 0.000 1.281 53 V CA 0.834 63.246 62.300 0.186 0.000 1.120 53 V CB 0.042 31.930 31.823 0.108 0.000 0.856 53 V HN 0.683 nan 8.190 nan 0.000 0.443 54 G N 0.704 109.533 108.800 0.048 0.000 2.370 54 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.268 54 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.268 54 G C 0.082 174.993 174.900 0.020 0.000 1.122 54 G CA 0.568 45.679 45.100 0.019 0.000 0.963 54 G HN 0.739 nan 8.290 nan 0.000 0.500 55 T N -1.454 113.115 114.554 0.024 0.000 2.637 55 T HA 0.773 5.123 4.350 -0.000 0.000 0.303 55 T C 0.449 175.163 174.700 0.024 0.000 1.288 55 T CA 0.912 63.025 62.100 0.022 0.000 1.040 55 T CB 1.121 70.003 68.868 0.023 0.000 1.644 55 T HN 1.394 nan 8.240 nan 0.000 0.480 56 T N 0.615 115.183 114.554 0.024 0.000 2.922 56 T HA 0.516 4.866 4.350 -0.000 0.000 0.285 56 T C -1.969 172.750 174.700 0.031 0.000 1.005 56 T CA -1.421 60.694 62.100 0.025 0.000 1.061 56 T CB 1.083 69.965 68.868 0.022 0.000 1.007 56 T HN 0.272 nan 8.240 nan 0.000 0.502 57 P HA -0.059 nan 4.420 nan 0.000 0.216 57 P C 1.592 178.917 177.300 0.043 0.000 1.150 57 P CA 1.074 64.197 63.100 0.039 0.000 0.837 57 P CB -0.158 31.564 31.700 0.037 0.000 0.786 58 T N -0.216 114.359 114.554 0.036 0.000 2.643 58 T HA -0.160 4.190 4.350 -0.000 0.000 0.264 58 T C 1.648 176.373 174.700 0.042 0.000 1.045 58 T CA 1.237 63.358 62.100 0.035 0.000 1.155 58 T CB -0.762 68.122 68.868 0.026 0.000 0.863 58 T HN 0.163 nan 8.240 nan 0.000 0.420 59 E N 0.660 120.884 120.200 0.040 0.000 2.097 59 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 59 E C 2.417 179.055 176.600 0.062 0.000 1.000 59 E CA 0.914 57.341 56.400 0.044 0.000 0.804 59 E CB -0.546 29.174 29.700 0.034 0.000 0.740 59 E HN 0.331 nan 8.360 nan 0.000 0.454 60 V N 1.241 121.193 119.914 0.063 0.000 2.515 60 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 60 V C 2.440 178.605 176.094 0.118 0.000 1.058 60 V CA 1.736 64.085 62.300 0.081 0.000 1.064 60 V CB -0.502 31.357 31.823 0.060 0.000 0.675 60 V HN 0.241 nan 8.190 nan 0.000 0.461 61 M N 1.351 121.011 119.600 0.099 0.000 2.067 61 M HA -0.051 4.429 4.480 -0.000 0.000 0.260 61 M C 2.090 178.450 176.300 0.101 0.000 1.069 61 M CA 2.514 57.875 55.300 0.102 0.000 1.117 61 M CB -0.945 31.689 32.600 0.056 0.000 1.334 61 M HN 0.259 nan 8.290 nan 0.000 0.407 62 G N -0.368 108.482 108.800 0.084 0.000 2.476 62 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 62 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 62 G C 1.369 176.368 174.900 0.165 0.000 1.164 62 G CA 1.383 46.539 45.100 0.093 0.000 0.768 62 G HN 0.434 nan 8.290 nan 0.000 0.560 63 V N 1.500 121.521 119.914 0.179 0.000 2.343 63 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 63 V C 3.310 179.669 176.094 0.440 0.000 1.051 63 V CA 2.128 64.580 62.300 0.253 0.000 1.036 63 V CB -0.924 31.020 31.823 0.203 0.000 0.654 63 V HN 0.502 nan 8.190 nan 0.000 0.451 64 A N 0.798 123.875 122.820 0.428 0.000 1.898 64 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 64 A C 2.413 180.437 177.584 0.733 0.000 1.181 64 A CA 1.912 54.353 52.037 0.673 0.000 0.620 64 A CB -0.696 18.663 19.000 0.599 0.000 0.819 64 A HN 0.675 nan 8.150 nan 0.000 0.442 65 S N -1.521 114.361 115.700 0.303 0.000 2.555 65 S HA -0.032 4.438 4.470 -0.000 0.000 0.230 65 S C 1.481 176.141 174.600 0.100 0.000 0.978 65 S CA 0.855 59.052 58.200 -0.005 0.000 0.934 65 S CB -0.579 62.476 63.200 -0.242 0.000 0.766 65 S HN 0.438 nan 8.310 nan 0.000 0.533 66 F N 1.998 121.963 119.950 0.026 0.000 2.163 66 F HA 0.226 4.753 4.527 -0.000 0.000 0.297 66 F C 0.499 176.164 175.800 -0.225 0.000 1.094 66 F CA -0.121 57.763 58.000 -0.195 0.000 1.290 66 F CB -0.151 38.581 39.000 -0.447 0.000 1.017 66 F HN 0.109 nan 8.300 nan 0.000 0.483 67 Y N -0.378 120.123 120.300 0.335 0.000 2.354 67 Y HA 0.240 4.790 4.550 -0.000 0.000 0.322 67 Y C 1.725 177.666 175.900 0.068 0.000 1.253 67 Y CA -0.196 57.986 58.100 0.138 0.000 1.272 67 Y CB 0.700 39.066 38.460 -0.156 0.000 1.255 67 Y HN -0.249 nan 8.280 nan 0.000 0.500 68 S N -0.083 115.744 115.700 0.212 0.000 2.446 68 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 68 S C 1.494 176.229 174.600 0.225 0.000 1.016 68 S CA 0.367 58.678 58.200 0.185 0.000 0.943 68 S CB -0.324 62.970 63.200 0.158 0.000 0.786 68 S HN 0.771 nan 8.310 nan 0.000 0.508 69 Y N 2.487 122.806 120.300 0.032 0.000 2.153 69 Y HA 0.058 4.608 4.550 -0.000 0.000 0.289 69 Y C -0.029 175.978 175.900 0.179 0.000 1.127 69 Y CA -0.032 58.117 58.100 0.082 0.000 1.131 69 Y CB -0.738 37.740 38.460 0.030 0.000 0.995 69 Y HN 0.083 nan 8.280 nan 0.000 0.505 70 Y N 3.009 123.255 120.300 -0.090 0.000 2.717 70 Y HA 0.097 4.647 4.550 -0.000 0.000 0.330 70 Y C 0.446 176.182 175.900 -0.273 0.000 1.217 70 Y CA -0.736 57.159 58.100 -0.341 0.000 1.506 70 Y CB -0.288 38.043 38.460 -0.214 0.000 1.268 70 Y HN 0.198 nan 8.280 nan 0.000 0.561 71 Q N 2.128 121.772 119.800 -0.259 0.000 2.257 71 Q HA 0.363 4.703 4.340 -0.000 0.000 0.262 71 Q C -0.499 175.346 176.000 -0.258 0.000 0.997 71 Q CA -0.486 55.247 55.803 -0.117 0.000 0.873 71 Q CB 1.295 29.948 28.738 -0.142 0.000 1.312 71 Q HN 0.744 nan 8.270 nan 0.000 0.450 72 F N -0.392 119.621 119.950 0.105 0.000 2.746 72 F HA 0.153 4.680 4.527 -0.000 0.000 0.320 72 F C 0.424 176.218 175.800 -0.009 0.000 1.097 72 F CA -0.360 57.744 58.000 0.173 0.000 1.195 72 F CB 1.100 40.180 39.000 0.133 0.000 1.056 72 F HN 0.239 nan 8.300 nan 0.000 0.562 73 V N -2.844 117.010 119.914 -0.100 0.000 2.735 73 V HA 0.679 4.799 4.120 -0.000 0.000 0.310 73 V C -2.750 172.904 176.094 -0.734 0.000 1.061 73 V CA -3.184 58.792 62.300 -0.540 0.000 0.913 73 V CB 1.623 33.274 31.823 -0.287 0.000 1.005 73 V HN -0.228 nan 8.190 nan 0.000 0.428 74 P HA 0.042 nan 4.420 nan 0.000 0.261 74 P C -0.169 176.929 177.300 -0.336 0.000 1.158 74 P CA 0.978 63.521 63.100 -0.928 0.000 0.758 74 P CB 0.123 31.462 31.700 -0.602 0.000 0.763 75 T N 2.517 116.987 114.554 -0.141 0.000 2.855 75 T HA 0.582 4.932 4.350 -0.000 0.000 0.281 75 T C 0.594 175.279 174.700 -0.025 0.000 1.007 75 T CA -0.477 61.560 62.100 -0.104 0.000 1.009 75 T CB 0.515 69.253 68.868 -0.217 0.000 0.983 75 T HN 0.399 nan 8.240 nan 0.000 0.455 76 G N 2.350 111.157 108.800 0.012 0.000 2.794 76 G HA2 0.092 4.052 3.960 -0.000 0.000 0.249 76 G HA3 0.092 4.052 3.960 -0.000 0.000 0.249 76 G C 0.875 175.728 174.900 -0.078 0.000 1.236 76 G CA -0.068 45.024 45.100 -0.014 0.000 0.880 76 G HN 0.900 nan 8.290 nan 0.000 0.586 77 K N -1.076 119.195 120.400 -0.216 0.000 2.057 77 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 77 K C -0.122 176.165 176.600 -0.521 0.000 1.049 77 K CA 0.973 57.007 56.287 -0.421 0.000 0.931 77 K CB -0.156 31.967 32.500 -0.627 0.000 0.714 77 K HN 0.444 nan 8.250 nan 0.000 0.440 78 Y N 0.349 120.570 120.300 -0.132 0.000 2.478 78 Y HA 0.182 4.732 4.550 -0.000 0.000 0.329 78 Y C -0.895 175.074 175.900 0.114 0.000 0.967 78 Y CA -1.159 56.913 58.100 -0.047 0.000 1.255 78 Y CB 0.884 39.235 38.460 -0.180 0.000 1.103 78 Y HN 0.052 nan 8.280 nan 0.000 0.497 79 H N 4.214 123.400 119.070 0.193 0.000 2.908 79 H HA 0.373 4.929 4.556 -0.000 0.000 0.269 79 H C -0.816 174.647 175.328 0.226 0.000 1.303 79 H CA -0.650 55.513 56.048 0.192 0.000 1.341 79 H CB -0.140 29.715 29.762 0.156 0.000 1.519 79 H HN 0.619 nan 8.280 nan 0.000 0.505 80 L N 5.036 126.266 121.223 0.010 0.000 2.530 80 L HA 0.116 4.456 4.340 -0.000 0.000 0.273 80 L C 0.183 176.958 176.870 -0.159 0.000 1.141 80 L CA 0.163 54.992 54.840 -0.017 0.000 0.905 80 L CB 0.205 42.288 42.059 0.040 0.000 1.202 80 L HN 0.552 nan 8.230 nan 0.000 0.473 81 Q N 3.582 123.336 119.800 -0.077 0.000 2.340 81 Q HA 0.467 4.807 4.340 -0.000 0.000 0.259 81 Q C -0.821 175.227 176.000 0.080 0.000 0.964 81 Q CA -0.614 55.186 55.803 -0.006 0.000 0.900 81 Q CB 2.474 31.245 28.738 0.055 0.000 1.228 81 Q HN 0.431 nan 8.270 nan 0.000 0.449 82 V N 2.036 122.050 119.914 0.167 0.000 2.472 82 V HA 0.163 4.283 4.120 -0.000 0.000 0.290 82 V C 0.110 176.238 176.094 0.058 0.000 1.037 82 V CA -0.928 61.471 62.300 0.165 0.000 0.908 82 V CB 1.632 33.689 31.823 0.390 0.000 0.985 82 V HN 0.923 nan 8.190 nan 0.000 0.454 83 C N 4.355 123.658 119.300 0.005 0.000 2.601 83 C HA 0.623 5.083 4.460 -0.000 0.000 0.409 83 C C 1.244 176.209 174.990 -0.042 0.000 1.293 83 C CA 0.404 59.396 59.018 -0.043 0.000 2.101 83 C CB 0.114 27.806 27.740 -0.079 0.000 2.639 83 C HN 1.063 nan 8.230 nan 0.000 0.592 84 A N 3.951 126.727 122.820 -0.074 0.000 2.548 84 A HA 0.296 4.616 4.320 -0.000 0.000 0.236 84 A C 0.867 178.407 177.584 -0.073 0.000 1.246 84 A CA 0.086 52.066 52.037 -0.095 0.000 0.993 84 A CB -0.357 18.532 19.000 -0.185 0.000 1.209 84 A HN 0.786 nan 8.150 nan 0.000 0.570 85 T N 0.675 115.194 114.554 -0.058 0.000 2.795 85 T HA 0.202 4.552 4.350 -0.000 0.000 0.314 85 T C 1.560 176.241 174.700 -0.031 0.000 1.069 85 T CA 0.414 62.488 62.100 -0.043 0.000 1.071 85 T CB 0.582 69.429 68.868 -0.034 0.000 0.988 85 T HN 0.319 nan 8.240 nan 0.000 0.543 86 L N 2.019 123.228 121.223 -0.023 0.000 1.997 86 L HA -0.222 4.118 4.340 -0.000 0.000 0.227 86 L C 2.676 179.541 176.870 -0.009 0.000 1.087 86 L CA 2.458 57.289 54.840 -0.015 0.000 0.797 86 L CB -1.209 40.844 42.059 -0.010 0.000 0.902 86 L HN 0.716 nan 8.230 nan 0.000 0.441 87 S N -1.858 113.840 115.700 -0.004 0.000 2.380 87 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 87 S C 1.991 176.592 174.600 0.001 0.000 1.043 87 S CA 1.666 59.868 58.200 0.004 0.000 1.038 87 S CB -0.688 62.519 63.200 0.012 0.000 0.872 87 S HN 0.720 nan 8.310 nan 0.000 0.456 88 C N 0.665 119.959 119.300 -0.010 0.000 2.464 88 C HA 0.145 4.605 4.460 -0.000 0.000 0.278 88 C C 2.525 177.514 174.990 -0.002 0.000 1.375 88 C CA 0.397 59.409 59.018 -0.011 0.000 1.761 88 C CB -0.963 26.762 27.740 -0.024 0.000 1.944 88 C HN 0.651 nan 8.230 nan 0.000 0.509 89 K N 0.867 121.264 120.400 -0.006 0.000 2.032 89 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 89 K C 1.284 177.887 176.600 0.005 0.000 1.048 89 K CA 1.476 57.762 56.287 -0.002 0.000 0.927 89 K CB -0.195 32.298 32.500 -0.011 0.000 0.712 89 K HN 0.331 nan 8.250 nan 0.000 0.441 90 L N 0.240 121.466 121.223 0.005 0.000 2.675 90 L HA -0.006 4.334 4.340 -0.000 0.000 0.238 90 L C 1.532 178.409 176.870 0.012 0.000 1.155 90 L CA 0.743 55.587 54.840 0.008 0.000 0.881 90 L CB 0.113 42.177 42.059 0.008 0.000 1.008 90 L HN 0.203 nan 8.230 nan 0.000 0.443 91 A N -1.283 121.545 122.820 0.013 0.000 2.419 91 A HA 0.599 4.919 4.320 -0.000 0.000 0.233 91 A C 1.565 179.161 177.584 0.020 0.000 1.217 91 A CA 0.478 52.526 52.037 0.017 0.000 0.944 91 A CB 0.264 19.273 19.000 0.015 0.000 1.025 91 A HN 0.363 nan 8.150 nan 0.000 0.524 92 G N -1.579 107.234 108.800 0.022 0.000 2.175 92 G HA2 0.075 4.035 3.960 -0.000 0.000 0.182 92 G HA3 0.075 4.035 3.960 -0.000 0.000 0.182 92 G C 1.143 176.071 174.900 0.046 0.000 1.003 92 G CA 0.717 45.835 45.100 0.030 0.000 0.666 92 G HN 1.272 nan 8.290 nan 0.000 0.506 93 A N 0.233 123.077 122.820 0.040 0.000 1.997 93 A HA -0.029 4.290 4.320 -0.000 0.000 0.221 93 A C 1.950 179.593 177.584 0.098 0.000 1.172 93 A CA 2.407 54.478 52.037 0.057 0.000 0.645 93 A CB -0.319 18.695 19.000 0.024 0.000 0.813 93 A HN 0.642 nan 8.150 nan 0.000 0.454 94 E N -0.600 119.646 120.200 0.078 0.000 2.046 94 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 94 E C 2.042 178.738 176.600 0.159 0.000 0.982 94 E CA 1.087 57.553 56.400 0.110 0.000 0.800 94 E CB -0.176 29.559 29.700 0.059 0.000 0.756 94 E HN 0.732 nan 8.360 nan 0.000 0.449 95 E N 0.676 120.941 120.200 0.109 0.000 2.097 95 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 95 E C 2.180 178.870 176.600 0.150 0.000 1.000 95 E CA 0.976 57.439 56.400 0.105 0.000 0.804 95 E CB -0.159 29.576 29.700 0.058 0.000 0.740 95 E HN 0.126 nan 8.360 nan 0.000 0.454 96 L N 1.040 122.356 121.223 0.155 0.000 1.994 96 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 96 L C 2.075 179.048 176.870 0.171 0.000 1.071 96 L CA 1.842 56.785 54.840 0.173 0.000 0.745 96 L CB -0.813 41.328 42.059 0.137 0.000 0.892 96 L HN 0.344 nan 8.230 nan 0.000 0.431 97 W N 0.821 122.136 121.300 0.025 0.000 2.358 97 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 97 W C 1.935 178.460 176.519 0.009 0.000 1.208 97 W CA 1.912 59.258 57.345 0.002 0.000 1.274 97 W CB -0.252 29.206 29.460 -0.002 0.000 1.138 97 W HN 0.330 nan 8.180 nan 0.000 0.515 98 D N -0.340 120.188 120.400 0.214 0.000 2.092 98 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 98 D C 1.824 178.143 176.300 0.032 0.000 0.994 98 D CA 1.830 55.901 54.000 0.119 0.000 0.828 98 D CB -1.022 39.867 40.800 0.149 0.000 0.963 98 D HN 0.187 nan 8.370 nan 0.000 0.450 99 Y N 1.739 122.002 120.300 -0.062 0.000 2.114 99 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 99 Y C 2.170 177.972 175.900 -0.163 0.000 1.143 99 Y CA 0.933 58.978 58.100 -0.091 0.000 1.135 99 Y CB -0.822 37.600 38.460 -0.062 0.000 0.980 99 Y HN -0.075 nan 8.280 nan 0.000 0.499 100 L N -0.086 120.877 121.223 -0.434 0.000 2.079 100 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 100 L C 2.069 178.596 176.870 -0.571 0.000 1.081 100 L CA 2.684 57.161 54.840 -0.605 0.000 0.752 100 L CB -1.311 40.472 42.059 -0.460 0.000 0.896 100 L HN 0.336 nan 8.230 nan 0.000 0.433 101 T N -0.980 113.234 114.554 -0.567 0.000 2.735 101 T HA -0.154 4.196 4.350 -0.000 0.000 0.256 101 T C 1.682 176.211 174.700 -0.285 0.000 1.042 101 T CA 1.161 62.966 62.100 -0.491 0.000 1.147 101 T CB -0.168 68.364 68.868 -0.560 0.000 0.865 101 T HN 0.436 nan 8.240 nan 0.000 0.421 102 E N 0.313 120.397 120.200 -0.194 0.000 2.108 102 E HA -0.236 4.114 4.350 -0.000 0.000 0.203 102 E C 2.098 178.625 176.600 -0.122 0.000 1.022 102 E CA 1.803 58.145 56.400 -0.096 0.000 0.823 102 E CB -0.102 29.594 29.700 -0.007 0.000 0.744 102 E HN 0.365 nan 8.360 nan 0.000 0.456 103 T N 0.881 115.307 114.554 -0.212 0.000 2.588 103 T HA -0.121 4.229 4.350 -0.000 0.000 0.261 103 T C 1.867 176.435 174.700 -0.220 0.000 1.069 103 T CA 1.308 63.269 62.100 -0.233 0.000 1.172 103 T CB -0.332 68.269 68.868 -0.444 0.000 0.863 103 T HN 0.152 nan 8.240 nan 0.000 0.408 104 L N 0.607 121.651 121.223 -0.299 0.000 2.265 104 L HA 0.032 4.372 4.340 -0.000 0.000 0.215 104 L C 1.943 178.724 176.870 -0.148 0.000 1.117 104 L CA 0.788 55.481 54.840 -0.245 0.000 0.782 104 L CB -0.844 41.023 42.059 -0.320 0.000 0.914 104 L HN 0.661 nan 8.230 nan 0.000 0.441 105 G N 0.832 109.545 108.800 -0.145 0.000 2.179 105 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 105 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 105 G C 0.102 174.959 174.900 -0.072 0.000 1.010 105 G CA 0.335 45.380 45.100 -0.091 0.000 0.736 105 G HN 0.394 nan 8.290 nan 0.000 0.513 106 I N 0.250 120.761 120.570 -0.099 0.000 2.441 106 I HA 0.661 4.831 4.170 -0.000 0.000 0.295 106 I C 1.109 177.193 176.117 -0.055 0.000 0.994 106 I CA -0.713 60.552 61.300 -0.058 0.000 1.144 106 I CB 1.736 39.712 38.000 -0.040 0.000 1.314 106 I HN 0.108 nan 8.210 nan 0.000 0.445 107 G N 4.372 113.175 108.800 0.006 0.000 2.547 107 G HA2 0.392 4.352 3.960 -0.000 0.000 0.291 107 G HA3 0.392 4.352 3.960 -0.000 0.000 0.291 107 G C -1.662 173.299 174.900 0.102 0.000 1.211 107 G CA -1.067 44.071 45.100 0.063 0.000 0.950 107 G HN 0.444 nan 8.290 nan 0.000 0.504 108 P HA -0.081 nan 4.420 nan 0.000 0.216 108 P C 1.920 179.309 177.300 0.149 0.000 1.153 108 P CA 1.638 64.870 63.100 0.220 0.000 0.848 108 P CB -0.059 31.789 31.700 0.246 0.000 0.787 109 G N -0.041 108.818 108.800 0.098 0.000 2.432 109 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 109 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 109 G C 0.778 175.695 174.900 0.028 0.000 1.135 109 G CA 0.455 45.587 45.100 0.053 0.000 0.767 109 G HN 0.347 nan 8.290 nan 0.000 0.550 110 E N -1.423 118.799 120.200 0.037 0.000 2.359 110 E HA 0.543 4.893 4.350 -0.000 0.000 0.255 110 E C -1.043 175.575 176.600 0.030 0.000 1.191 110 E CA -0.660 55.751 56.400 0.018 0.000 0.952 110 E CB 2.143 31.853 29.700 0.016 0.000 1.152 110 E HN -0.034 nan 8.360 nan 0.000 0.496 111 V N 0.472 120.399 119.914 0.021 0.000 2.733 111 V HA 0.177 4.297 4.120 -0.000 0.000 0.306 111 V C -0.333 175.791 176.094 0.049 0.000 1.084 111 V CA -0.509 61.817 62.300 0.043 0.000 0.905 111 V CB 2.046 33.875 31.823 0.010 0.000 1.010 111 V HN 0.745 nan 8.190 nan 0.000 0.424 112 T N 8.764 123.374 114.554 0.093 0.000 2.934 112 T HA 0.117 4.467 4.350 -0.000 0.000 0.321 112 T C -1.213 173.527 174.700 0.066 0.000 1.080 112 T CA 0.119 62.276 62.100 0.096 0.000 1.132 112 T CB 0.978 69.968 68.868 0.203 0.000 1.039 112 T HN 0.778 nan 8.240 nan 0.000 0.543 113 P HA -0.148 nan 4.420 nan 0.000 0.215 113 P C 1.042 178.364 177.300 0.037 0.000 1.157 113 P CA 1.492 64.612 63.100 0.033 0.000 0.874 113 P CB -0.016 31.700 31.700 0.027 0.000 0.790 114 D N -0.800 119.634 120.400 0.056 0.000 2.309 114 D HA -0.042 4.598 4.640 -0.000 0.000 0.212 114 D C 1.217 177.536 176.300 0.031 0.000 0.968 114 D CA 1.170 55.201 54.000 0.051 0.000 0.882 114 D CB -0.921 39.926 40.800 0.079 0.000 0.918 114 D HN 0.328 nan 8.370 nan 0.000 0.503 115 G N 1.235 110.055 108.800 0.034 0.000 2.473 115 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.289 115 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.289 115 G C 0.429 175.299 174.900 -0.050 0.000 1.084 115 G CA 0.416 45.516 45.100 0.001 0.000 1.215 115 G HN 0.586 nan 8.290 nan 0.000 0.527 116 L N -3.444 117.732 121.223 -0.078 0.000 4.368 116 L HA 0.608 4.948 4.340 -0.000 0.000 0.430 116 L C -0.442 176.173 176.870 -0.425 0.000 1.098 116 L CA -0.562 54.115 54.840 -0.272 0.000 1.557 116 L CB 0.159 42.014 42.059 -0.341 0.000 1.638 116 L HN 0.142 nan 8.230 nan 0.000 0.622 117 F N 1.656 121.661 119.950 0.092 0.000 2.539 117 F HA 0.712 5.239 4.527 -0.000 0.000 0.328 117 F C 0.173 176.022 175.800 0.083 0.000 1.148 117 F CA -0.523 57.533 58.000 0.094 0.000 0.940 117 F CB 2.103 41.125 39.000 0.037 0.000 1.194 117 F HN -0.093 nan 8.300 nan 0.000 0.438 118 S N 2.002 117.902 115.700 0.333 0.000 2.664 118 S HA 0.897 5.367 4.470 -0.000 0.000 0.304 118 S C -0.540 174.219 174.600 0.265 0.000 1.099 118 S CA -0.858 57.538 58.200 0.327 0.000 1.003 118 S CB 2.273 65.751 63.200 0.463 0.000 1.092 118 S HN 0.435 nan 8.310 nan 0.000 0.525 119 V N -0.486 119.543 119.914 0.191 0.000 3.001 119 V HA 0.881 5.001 4.120 -0.000 0.000 0.314 119 V C -1.008 175.248 176.094 0.269 0.000 1.099 119 V CA -0.806 61.538 62.300 0.073 0.000 0.989 119 V CB 1.575 33.297 31.823 -0.168 0.000 1.040 119 V HN 0.956 nan 8.190 nan 0.000 0.434 120 Q N 0.901 120.912 119.800 0.351 0.000 2.507 120 Q HA 0.357 4.697 4.340 -0.000 0.000 0.242 120 Q C -1.626 174.545 176.000 0.286 0.000 0.911 120 Q CA -0.608 55.418 55.803 0.371 0.000 1.019 120 Q CB 2.045 30.964 28.738 0.301 0.000 1.523 120 Q HN 0.882 nan 8.270 nan 0.000 0.459 121 K N 2.150 122.545 120.400 -0.009 0.000 2.350 121 K HA 0.459 4.779 4.320 -0.000 0.000 0.279 121 K C -0.347 176.214 176.600 -0.065 0.000 1.027 121 K CA -0.141 56.003 56.287 -0.238 0.000 0.969 121 K CB 1.172 33.324 32.500 -0.580 0.000 0.954 121 K HN 0.396 nan 8.250 nan 0.000 0.474 122 V N 1.045 120.936 119.914 -0.039 0.000 3.145 122 V HA 0.312 4.432 4.120 -0.000 0.000 0.311 122 V C -0.012 176.062 176.094 -0.033 0.000 1.238 122 V CA -1.071 61.228 62.300 -0.001 0.000 1.066 122 V CB 1.755 33.605 31.823 0.044 0.000 1.144 122 V HN 0.636 nan 8.190 nan 0.000 0.465 123 E N -0.328 119.864 120.200 -0.013 0.000 3.099 123 E HA 0.266 4.616 4.350 -0.000 0.000 0.259 123 E C -0.146 176.434 176.600 -0.033 0.000 1.274 123 E CA -0.682 55.705 56.400 -0.023 0.000 1.111 123 E CB 0.536 30.235 29.700 -0.002 0.000 1.327 123 E HN 0.797 nan 8.360 nan 0.000 0.652 124 C N 1.470 120.753 119.300 -0.027 0.000 2.638 124 C HA 0.113 4.573 4.460 -0.000 0.000 0.410 124 C C 1.414 176.379 174.990 -0.042 0.000 1.404 124 C CA -0.185 58.810 59.018 -0.037 0.000 1.651 124 C CB -1.784 25.947 27.740 -0.015 0.000 2.495 124 C HN 0.463 nan 8.230 nan 0.000 0.606 125 L N 5.949 127.104 121.223 -0.113 0.000 2.653 125 L HA 0.262 4.602 4.340 -0.000 0.000 0.232 125 L C 1.851 178.688 176.870 -0.055 0.000 1.169 125 L CA 0.599 55.342 54.840 -0.162 0.000 0.951 125 L CB -0.806 40.920 42.059 -0.554 0.000 1.181 125 L HN 1.106 nan 8.230 nan 0.000 0.460 126 G N 1.306 110.106 108.800 0.001 0.000 2.272 126 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.280 126 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.280 126 G C 0.343 175.324 174.900 0.134 0.000 1.067 126 G CA 0.520 45.666 45.100 0.076 0.000 0.902 126 G HN 0.538 nan 8.290 nan 0.000 0.500 127 S N -2.431 113.320 115.700 0.085 0.000 2.612 127 S HA 0.315 4.785 4.470 -0.000 0.000 0.203 127 S C 1.489 176.133 174.600 0.074 0.000 0.965 127 S CA 0.589 58.896 58.200 0.178 0.000 1.157 127 S CB -0.427 62.845 63.200 0.120 0.000 1.526 127 S HN 0.704 nan 8.310 nan 0.000 0.423 128 C N 2.099 121.493 119.300 0.158 0.000 2.422 128 C HA -0.093 4.367 4.460 -0.000 0.000 0.279 128 C C 2.861 177.913 174.990 0.104 0.000 1.305 128 C CA 1.284 60.354 59.018 0.087 0.000 1.757 128 C CB -1.627 26.165 27.740 0.086 0.000 1.962 128 C HN 0.941 nan 8.230 nan 0.000 0.499 129 H N 1.599 120.684 119.070 0.025 0.000 2.456 129 H HA -0.088 4.468 4.556 -0.000 0.000 0.296 129 H C 1.421 176.799 175.328 0.083 0.000 1.079 129 H CA 1.669 57.751 56.048 0.057 0.000 1.322 129 H CB -1.304 28.494 29.762 0.060 0.000 1.388 129 H HN 0.572 nan 8.280 nan 0.000 0.538 130 T N -1.502 112.717 114.554 -0.559 0.000 3.218 130 T HA 0.722 5.072 4.350 -0.000 0.000 0.241 130 T C 0.466 175.032 174.700 -0.223 0.000 0.929 130 T CA -0.221 61.607 62.100 -0.454 0.000 0.979 130 T CB -0.428 68.069 68.868 -0.618 0.000 1.129 130 T HN 0.582 nan 8.240 nan 0.000 0.559 131 A N 2.680 125.440 122.820 -0.099 0.000 2.287 131 A HA 0.754 5.074 4.320 -0.000 0.000 0.273 131 A C -2.198 175.369 177.584 -0.029 0.000 1.091 131 A CA -1.820 50.181 52.037 -0.059 0.000 0.817 131 A CB 0.218 19.204 19.000 -0.023 0.000 1.069 131 A HN 0.466 nan 8.150 nan 0.000 0.492 132 P HA 0.400 nan 4.420 nan 0.000 0.277 132 P C -0.942 176.331 177.300 -0.045 0.000 1.240 132 P CA -0.160 62.927 63.100 -0.023 0.000 0.798 132 P CB 1.077 32.782 31.700 0.008 0.000 0.979 133 V N 3.135 123.009 119.914 -0.068 0.000 2.628 133 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 133 V C 0.412 176.462 176.094 -0.072 0.000 1.045 133 V CA -0.658 61.579 62.300 -0.104 0.000 0.905 133 V CB 1.748 33.434 31.823 -0.228 0.000 0.997 133 V HN 0.395 nan 8.190 nan 0.000 0.436 134 I N 3.333 123.885 120.570 -0.030 0.000 2.498 134 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 134 I C -0.436 175.728 176.117 0.079 0.000 1.032 134 I CA -0.531 60.781 61.300 0.019 0.000 1.073 134 I CB 2.150 40.177 38.000 0.044 0.000 1.251 134 I HN 0.678 nan 8.210 nan 0.000 0.426 135 Q N 4.513 124.380 119.800 0.112 0.000 2.256 135 Q HA 0.464 4.804 4.340 -0.000 0.000 0.257 135 Q C -0.774 175.334 176.000 0.179 0.000 0.936 135 Q CA -0.515 55.436 55.803 0.248 0.000 0.903 135 Q CB 2.242 31.167 28.738 0.311 0.000 1.263 135 Q HN 0.571 nan 8.270 nan 0.000 0.440 136 V N 3.554 123.579 119.914 0.185 0.000 2.442 136 V HA -0.022 4.098 4.120 -0.000 0.000 0.195 136 V C 1.104 177.337 176.094 0.232 0.000 1.094 136 V CA 0.583 62.996 62.300 0.189 0.000 1.202 136 V CB -0.360 31.574 31.823 0.185 0.000 0.756 136 V HN 0.823 nan 8.190 nan 0.000 0.479 137 N N 0.999 119.841 118.700 0.238 0.000 2.234 137 N HA 0.002 4.742 4.740 -0.000 0.000 0.217 137 N C 0.978 176.646 175.510 0.263 0.000 1.028 137 N CA 1.307 54.520 53.050 0.271 0.000 1.080 137 N CB -0.441 38.178 38.487 0.221 0.000 1.341 137 N HN 0.686 nan 8.380 nan 0.000 0.574 138 D N 0.328 120.839 120.400 0.184 0.000 2.501 138 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 138 D C -0.386 175.922 176.300 0.013 0.000 1.198 138 D CA 0.015 54.058 54.000 0.072 0.000 0.830 138 D CB 0.222 41.079 40.800 0.095 0.000 1.014 138 D HN 0.495 nan 8.370 nan 0.000 0.496 139 E N 0.208 120.435 120.200 0.045 0.000 2.355 139 E HA 0.497 4.847 4.350 -0.000 0.000 0.261 139 E C -2.770 173.810 176.600 -0.033 0.000 0.943 139 E CA -2.441 53.959 56.400 0.000 0.000 0.806 139 E CB 0.169 29.888 29.700 0.032 0.000 1.286 139 E HN -0.270 nan 8.360 nan 0.000 0.424 140 P HA -0.195 nan 4.420 nan 0.000 0.265 140 P C -1.063 176.216 177.300 -0.036 0.000 1.151 140 P CA 0.920 63.926 63.100 -0.157 0.000 0.755 140 P CB -0.058 31.604 31.700 -0.063 0.000 0.756 141 Y N 0.858 121.171 120.300 0.021 0.000 2.526 141 Y HA 0.078 4.628 4.550 -0.000 0.000 0.330 141 Y C 1.019 176.924 175.900 0.007 0.000 1.156 141 Y CA -0.576 57.533 58.100 0.014 0.000 1.419 141 Y CB -0.107 38.354 38.460 0.002 0.000 1.250 141 Y HN 0.025 nan 8.280 nan 0.000 0.540 142 V N 4.858 124.879 119.914 0.177 0.000 2.287 142 V HA 0.068 4.188 4.120 -0.000 0.000 0.246 142 V C 0.286 176.416 176.094 0.060 0.000 1.165 142 V CA -0.579 61.774 62.300 0.089 0.000 1.088 142 V CB -1.140 30.721 31.823 0.064 0.000 1.242 142 V HN 0.697 nan 8.190 nan 0.000 0.497 143 E N 2.169 122.395 120.200 0.043 0.000 2.349 143 E HA 0.326 4.676 4.350 -0.000 0.000 0.265 143 E C 0.360 176.922 176.600 -0.063 0.000 1.064 143 E CA -0.498 55.889 56.400 -0.022 0.000 0.886 143 E CB 0.814 30.484 29.700 -0.050 0.000 1.036 143 E HN 0.780 nan 8.360 nan 0.000 0.413 144 c N 1.300 119.845 118.600 -0.092 0.000 4.067 144 c HA -0.118 4.452 4.570 -0.000 0.000 0.305 144 c C 0.460 174.533 174.090 -0.027 0.000 1.305 144 c CA -0.580 55.702 56.329 -0.079 0.000 2.111 144 c CB -3.168 39.261 42.510 -0.135 0.000 1.339 144 c HN 0.474 nan 8.230 nan 0.000 0.668 145 V N 2.168 122.076 119.914 -0.011 0.000 2.382 145 V HA 0.265 4.385 4.120 -0.000 0.000 0.250 145 V C 1.435 177.543 176.094 0.022 0.000 1.069 145 V CA 1.456 63.762 62.300 0.011 0.000 1.130 145 V CB 0.027 31.861 31.823 0.019 0.000 1.165 145 V HN 0.827 nan 8.190 nan 0.000 0.483 146 T N 2.683 117.250 114.554 0.021 0.000 2.788 146 T HA 0.224 4.574 4.350 -0.000 0.000 0.287 146 T C 1.283 176.002 174.700 0.032 0.000 1.007 146 T CA -0.232 61.882 62.100 0.024 0.000 1.005 146 T CB 0.992 69.873 68.868 0.020 0.000 1.012 146 T HN 0.550 nan 8.240 nan 0.000 0.530 147 R N 0.781 121.292 120.500 0.020 0.000 2.096 147 R HA -0.104 4.236 4.340 -0.000 0.000 0.240 147 R C 2.619 178.938 176.300 0.032 0.000 1.139 147 R CA 1.854 57.963 56.100 0.016 0.000 0.952 147 R CB -1.031 29.229 30.300 -0.066 0.000 0.854 147 R HN 0.846 nan 8.270 nan 0.000 0.436 148 A N 0.553 123.379 122.820 0.011 0.000 1.858 148 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 148 A C 2.171 179.769 177.584 0.024 0.000 1.190 148 A CA 1.521 53.566 52.037 0.014 0.000 0.617 148 A CB -0.586 18.417 19.000 0.005 0.000 0.827 148 A HN 0.341 nan 8.150 nan 0.000 0.443 149 R N -0.720 119.792 120.500 0.022 0.000 2.117 149 R HA -0.111 4.229 4.340 -0.000 0.000 0.243 149 R C 2.145 178.458 176.300 0.021 0.000 1.143 149 R CA 1.386 57.498 56.100 0.019 0.000 0.968 149 R CB -0.321 29.988 30.300 0.015 0.000 0.863 149 R HN 0.572 nan 8.270 nan 0.000 0.444 150 L N 0.987 122.231 121.223 0.035 0.000 2.005 150 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 150 L C 1.460 178.343 176.870 0.022 0.000 1.072 150 L CA 1.970 56.830 54.840 0.033 0.000 0.744 150 L CB -0.522 41.579 42.059 0.070 0.000 0.895 150 L HN 0.277 nan 8.230 nan 0.000 0.433 151 E N -0.143 120.090 120.200 0.054 0.000 2.267 151 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 151 E C 2.078 178.685 176.600 0.011 0.000 0.998 151 E CA 1.139 57.563 56.400 0.040 0.000 0.830 151 E CB -0.072 29.670 29.700 0.069 0.000 0.751 151 E HN 0.635 nan 8.360 nan 0.000 0.491 152 A N 1.183 124.010 122.820 0.012 0.000 1.898 152 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 152 A C 2.075 179.656 177.584 -0.004 0.000 1.183 152 A CA 0.536 52.576 52.037 0.005 0.000 0.622 152 A CB -0.357 18.648 19.000 0.007 0.000 0.824 152 A HN 0.266 nan 8.150 nan 0.000 0.444 153 L N -0.190 121.028 121.223 -0.007 0.000 2.093 153 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 153 L C 2.145 179.000 176.870 -0.024 0.000 1.085 153 L CA 1.653 56.483 54.840 -0.017 0.000 0.755 153 L CB -0.882 41.172 42.059 -0.009 0.000 0.904 153 L HN 0.420 nan 8.230 nan 0.000 0.435 154 L N 0.368 121.574 121.223 -0.028 0.000 1.973 154 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 154 L C 2.886 179.765 176.870 0.014 0.000 1.073 154 L CA 1.407 56.228 54.840 -0.033 0.000 0.746 154 L CB -0.859 41.123 42.059 -0.129 0.000 0.891 154 L HN 0.297 nan 8.230 nan 0.000 0.433 155 A N 0.083 122.902 122.820 -0.002 0.000 2.024 155 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 155 A C 2.305 179.897 177.584 0.013 0.000 1.164 155 A CA 1.772 53.817 52.037 0.013 0.000 0.643 155 A CB -1.224 17.781 19.000 0.008 0.000 0.806 155 A HN 0.523 nan 8.150 nan 0.000 0.451 156 G N -0.127 108.669 108.800 -0.006 0.000 2.414 156 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 156 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 156 G C 1.526 176.396 174.900 -0.049 0.000 1.188 156 G CA 0.976 46.063 45.100 -0.022 0.000 0.783 156 G HN 0.441 nan 8.290 nan 0.000 0.537 157 L N -0.346 120.811 121.223 -0.109 0.000 2.093 157 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 157 L C 2.975 179.804 176.870 -0.068 0.000 1.085 157 L CA 0.734 55.414 54.840 -0.268 0.000 0.755 157 L CB -0.320 41.347 42.059 -0.653 0.000 0.904 157 L HN 0.097 nan 8.230 nan 0.000 0.435 158 R N 0.041 120.580 120.500 0.064 0.000 2.249 158 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 158 R C 1.528 177.871 176.300 0.073 0.000 1.121 158 R CA 0.980 57.156 56.100 0.126 0.000 0.997 158 R CB -0.147 30.244 30.300 0.151 0.000 0.867 158 R HN 0.328 nan 8.270 nan 0.000 0.465 159 A N -0.797 122.048 122.820 0.042 0.000 2.545 159 A HA 0.362 4.682 4.320 -0.000 0.000 0.277 159 A C 1.171 178.777 177.584 0.036 0.000 1.301 159 A CA 0.363 52.421 52.037 0.035 0.000 0.935 159 A CB 0.171 19.185 19.000 0.023 0.000 1.093 159 A HN 0.356 nan 8.150 nan 0.000 0.519 160 G N 0.060 108.892 108.800 0.054 0.000 2.245 160 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 160 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 160 G C 0.430 175.372 174.900 0.069 0.000 0.985 160 G CA 0.660 45.807 45.100 0.077 0.000 0.625 160 G HN 0.571 nan 8.290 nan 0.000 0.536 161 K N 1.816 122.235 120.400 0.031 0.000 2.437 161 K HA 0.136 4.456 4.320 -0.000 0.000 0.277 161 K C 1.235 177.851 176.600 0.027 0.000 1.073 161 K CA 0.096 56.395 56.287 0.021 0.000 1.105 161 K CB 0.187 32.688 32.500 0.001 0.000 0.881 161 K HN 0.689 nan 8.250 nan 0.000 0.475 162 R N 3.687 124.219 120.500 0.053 0.000 2.502 162 R HA -0.084 4.256 4.340 -0.000 0.000 0.292 162 R C 1.171 177.496 176.300 0.042 0.000 0.998 162 R CA -0.193 55.952 56.100 0.075 0.000 1.056 162 R CB 0.084 30.423 30.300 0.065 0.000 0.939 162 R HN 0.650 nan 8.270 nan 0.000 0.411 163 L N 3.117 124.368 121.223 0.047 0.000 2.021 163 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 163 L C 2.003 178.886 176.870 0.021 0.000 1.074 163 L CA 2.217 57.063 54.840 0.010 0.000 0.760 163 L CB -0.471 41.605 42.059 0.027 0.000 0.889 163 L HN 0.891 nan 8.230 nan 0.000 0.433 164 E N 0.478 120.699 120.200 0.035 0.000 2.448 164 E HA -0.253 4.097 4.350 -0.000 0.000 0.203 164 E C 0.292 176.903 176.600 0.019 0.000 1.046 164 E CA 1.096 57.512 56.400 0.027 0.000 0.871 164 E CB -0.528 29.189 29.700 0.028 0.000 0.790 164 E HN 0.858 nan 8.360 nan 0.000 0.545 165 E N 0.984 121.194 120.200 0.017 0.000 3.909 165 E HA 0.339 4.689 4.350 -0.000 0.000 0.236 165 E C -0.750 175.855 176.600 0.008 0.000 1.222 165 E CA -0.334 56.073 56.400 0.012 0.000 1.205 165 E CB 0.206 29.914 29.700 0.013 0.000 1.249 165 E HN 0.119 nan 8.360 nan 0.000 0.411 166 I N 2.247 122.819 120.570 0.004 0.000 2.406 166 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 166 I C 0.321 176.440 176.117 0.003 0.000 0.999 166 I CA -1.131 60.168 61.300 -0.001 0.000 1.124 166 I CB 1.753 39.745 38.000 -0.012 0.000 1.289 166 I HN 0.339 nan 8.210 nan 0.000 0.441 167 E N 7.400 127.602 120.200 0.004 0.000 2.351 167 E HA 0.280 4.630 4.350 -0.000 0.000 0.266 167 E C -1.250 175.354 176.600 0.006 0.000 1.031 167 E CA -0.250 56.153 56.400 0.006 0.000 0.911 167 E CB 0.729 30.433 29.700 0.006 0.000 0.986 167 E HN 0.492 nan 8.360 nan 0.000 0.446 168 L N 5.588 126.815 121.223 0.008 0.000 2.276 168 L HA 0.344 4.684 4.340 -0.000 0.000 0.286 168 L C -1.946 174.930 176.870 0.011 0.000 1.024 168 L CA -2.476 52.369 54.840 0.008 0.000 0.826 168 L CB 1.155 43.219 42.059 0.008 0.000 1.211 168 L HN 0.492 nan 8.230 nan 0.000 0.422 169 P HA 0.138 nan 4.420 nan 0.000 0.262 169 P C 0.292 177.602 177.300 0.016 0.000 1.182 169 P CA 0.558 63.665 63.100 0.013 0.000 0.761 169 P CB 0.832 32.539 31.700 0.011 0.000 0.795 170 G N 2.328 111.140 108.800 0.020 0.000 2.707 170 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.686 170 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.686 170 G C -1.134 173.785 174.900 0.033 0.000 1.315 170 G CA -0.678 44.439 45.100 0.029 0.000 0.832 170 G HN 0.836 nan 8.290 nan 0.000 0.573 171 K N -1.401 119.029 120.400 0.051 0.000 2.221 171 K HA 0.743 5.063 4.320 -0.000 0.000 0.258 171 K C -0.945 175.704 176.600 0.082 0.000 0.944 171 K CA -0.944 55.378 56.287 0.060 0.000 0.823 171 K CB 2.159 34.698 32.500 0.065 0.000 1.113 171 K HN 0.818 nan 8.250 nan 0.000 0.431 172 c N 2.843 121.461 118.600 0.030 0.000 2.446 172 c HA 0.567 5.137 4.570 -0.000 0.000 0.329 172 c C 0.864 174.926 174.090 -0.048 0.000 1.166 172 c CA -0.196 56.081 56.329 -0.087 0.000 1.341 172 c CB 0.701 43.092 42.510 -0.200 0.000 1.970 172 c HN 1.065 nan 8.230 nan 0.000 0.452 173 G N 2.617 111.419 108.800 0.004 0.000 2.647 173 G HA2 0.226 4.186 3.960 -0.000 0.000 0.271 173 G HA3 0.226 4.186 3.960 -0.000 0.000 0.271 173 G C 0.350 175.359 174.900 0.181 0.000 1.300 173 G CA 0.416 45.604 45.100 0.145 0.000 0.997 173 G HN 0.917 nan 8.290 nan 0.000 0.533 174 H N -0.979 118.174 119.070 0.138 0.000 2.875 174 H HA 0.104 4.660 4.556 -0.000 0.000 0.305 174 H C 2.008 177.539 175.328 0.339 0.000 1.379 174 H CA 1.510 57.688 56.048 0.216 0.000 2.034 174 H CB -0.053 29.873 29.762 0.273 0.000 1.566 174 H HN 0.549 nan 8.280 nan 0.000 0.607 175 H N 0.157 119.300 119.070 0.122 0.000 2.529 175 H HA 0.340 4.896 4.556 -0.000 0.000 0.277 175 H C -0.570 174.762 175.328 0.006 0.000 1.004 175 H CA 0.427 56.448 56.048 -0.045 0.000 1.167 175 H CB -0.774 28.923 29.762 -0.109 0.000 1.445 175 H HN 0.102 nan 8.280 nan 0.000 0.554 176 V N -0.914 118.917 119.914 -0.139 0.000 2.969 176 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 176 V C -1.473 174.715 176.094 0.157 0.000 1.192 176 V CA -1.051 61.215 62.300 -0.057 0.000 0.962 176 V CB 2.182 33.853 31.823 -0.253 0.000 1.045 176 V HN 0.420 nan 8.190 nan 0.000 0.428 177 H N 0.846 119.954 119.070 0.064 0.000 2.856 177 H HA 0.707 5.263 4.556 -0.000 0.000 0.355 177 H C -1.108 174.237 175.328 0.028 0.000 1.079 177 H CA -0.326 55.755 56.048 0.055 0.000 1.240 177 H CB 2.260 32.061 29.762 0.065 0.000 1.701 177 H HN 0.953 nan 8.280 nan 0.000 0.527 178 E N 3.920 123.896 120.200 -0.374 0.000 2.174 178 E HA 0.499 4.849 4.350 -0.000 0.000 0.282 178 E C -1.082 175.171 176.600 -0.579 0.000 0.992 178 E CA -0.712 55.471 56.400 -0.360 0.000 0.803 178 E CB 0.931 30.549 29.700 -0.136 0.000 1.090 178 E HN 0.417 nan 8.360 nan 0.000 0.396 179 V N 3.994 123.672 119.914 -0.393 0.000 2.547 179 V HA 0.472 4.592 4.120 -0.000 0.000 0.299 179 V C 0.087 176.114 176.094 -0.113 0.000 1.040 179 V CA -0.639 61.515 62.300 -0.243 0.000 0.913 179 V CB 1.604 33.334 31.823 -0.156 0.000 0.992 179 V HN 0.767 nan 8.190 nan 0.000 0.449 180 E N 0.000 120.163 120.200 -0.061 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.379 56.400 -0.034 0.000 0.976 180 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440