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 1ufp_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGDFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1 V N 5.001 124.903 119.914 -0.021 0.000 2.752 1 V HA 0.740 -6.311 4.120 -18.618 0.000 0.302 1 V C -2.112 173.938 176.094 -0.073 0.000 1.133 1 V CA -0.507 61.790 62.300 -0.006 0.000 0.919 1 V CB 2.356 34.185 31.823 0.010 0.000 1.026 1 V HN 0.765 nan 8.190 nan 0.000 0.429 2 L N 5.493 126.645 121.223 -0.120 0.000 2.334 2 L HA 0.735 -6.096 4.340 -18.618 0.000 0.273 2 L C 0.705 177.499 176.870 -0.128 0.000 1.013 2 L CA 0.204 54.850 54.840 -0.325 0.000 0.816 2 L CB 2.183 43.634 42.059 -1.014 0.000 1.278 2 L HN 0.880 nan 8.230 nan 0.000 0.431 3 S N 0.094 115.731 115.700 -0.105 0.000 2.617 3 S HA 0.152 -6.549 4.470 -18.618 0.000 0.259 3 S C 0.950 175.616 174.600 0.110 0.000 1.301 3 S CA -0.139 58.071 58.200 0.016 0.000 0.984 3 S CB 0.850 64.046 63.200 -0.006 0.000 0.954 3 S HN 0.656 nan 8.310 nan 0.000 0.572 4 E N 1.158 121.454 120.200 0.159 0.000 2.106 4 E HA 0.018 -6.803 4.350 -18.618 0.000 0.192 4 E C 2.024 178.722 176.600 0.163 0.000 0.984 4 E CA 1.759 58.289 56.400 0.217 0.000 0.806 4 E CB -1.173 28.608 29.700 0.135 0.000 0.750 4 E HN 0.831 nan 8.360 nan 0.000 0.458 5 G N 0.284 109.133 108.800 0.082 0.000 2.422 5 G HA2 -0.264 -7.475 3.960 -18.618 0.000 0.218 5 G HA3 -0.264 -7.475 3.960 -18.618 0.000 0.218 5 G C 1.427 176.349 174.900 0.037 0.000 1.146 5 G CA 0.787 45.917 45.100 0.050 0.000 0.769 5 G HN 0.353 nan 8.290 nan 0.000 0.547 6 E N -0.508 119.685 120.200 -0.012 0.000 2.072 6 E HA -0.106 -6.927 4.350 -18.618 0.000 0.191 6 E C 2.179 178.739 176.600 -0.068 0.000 0.985 6 E CA 0.556 56.898 56.400 -0.097 0.000 0.801 6 E CB -0.179 29.382 29.700 -0.231 0.000 0.750 6 E HN 0.704 nan 8.360 nan 0.000 0.452 7 W N 1.272 122.588 121.300 0.027 0.000 2.363 7 W HA -0.158 -6.671 4.660 -18.622 0.000 0.296 7 W C 2.493 179.041 176.519 0.048 0.000 1.212 7 W CA 0.222 57.586 57.345 0.031 0.000 1.260 7 W CB 0.157 29.630 29.460 0.022 0.000 1.131 7 W HN 0.048 nan 8.180 nan 0.000 0.530 8 Q N 0.193 120.156 119.800 0.272 0.000 2.167 8 Q HA -0.112 -6.943 4.340 -18.618 0.000 0.202 8 Q C 2.191 178.304 176.000 0.188 0.000 0.970 8 Q CA 1.191 57.111 55.803 0.194 0.000 0.855 8 Q CB -0.845 27.966 28.738 0.121 0.000 0.911 8 Q HN 0.452 nan 8.270 nan 0.000 0.438 9 L N -0.553 120.758 121.223 0.146 0.000 2.056 9 L HA -0.142 -6.973 4.340 -18.618 0.000 0.207 9 L C 2.374 179.390 176.870 0.243 0.000 1.078 9 L CA 0.700 55.634 54.840 0.156 0.000 0.749 9 L CB -0.516 41.591 42.059 0.080 0.000 0.901 9 L HN 0.021 nan 8.230 nan 0.000 0.433 10 V N 0.272 120.320 119.914 0.223 0.000 2.261 10 V HA -0.292 -7.343 4.120 -18.618 0.000 0.246 10 V C 2.381 178.657 176.094 0.302 0.000 1.047 10 V CA 1.693 64.153 62.300 0.265 0.000 1.015 10 V CB -0.336 31.627 31.823 0.234 0.000 0.642 10 V HN 0.347 nan 8.190 nan 0.000 0.446 11 L N -0.790 120.604 121.223 0.286 0.000 2.201 11 L HA -0.187 -7.018 4.340 -18.618 0.000 0.212 11 L C 2.515 179.533 176.870 0.247 0.000 1.105 11 L CA 1.685 56.677 54.840 0.253 0.000 0.775 11 L CB -0.768 41.407 42.059 0.193 0.000 0.913 11 L HN 0.466 nan 8.230 nan 0.000 0.440 12 H N -0.424 118.733 119.070 0.145 0.000 2.326 12 H HA -0.163 -6.778 4.556 -18.618 0.000 0.301 12 H C 2.160 177.521 175.328 0.055 0.000 1.081 12 H CA 1.952 58.055 56.048 0.090 0.000 1.334 12 H CB -0.057 29.755 29.762 0.083 0.000 1.385 12 H HN 0.024 nan 8.280 nan 0.000 0.504 13 V N 0.299 120.287 119.914 0.123 0.000 2.515 13 V HA -0.182 -7.233 4.120 -18.618 0.000 0.250 13 V C 2.071 178.071 176.094 -0.156 0.000 1.058 13 V CA 1.704 63.971 62.300 -0.054 0.000 1.064 13 V CB -0.567 31.313 31.823 0.096 0.000 0.675 13 V HN 0.679 nan 8.190 nan 0.000 0.461 14 W N 0.223 121.435 121.300 -0.146 0.000 2.425 14 W HA -0.136 -6.652 4.660 -18.628 0.000 0.277 14 W C 2.271 178.670 176.519 -0.199 0.000 1.231 14 W CA 1.382 58.628 57.345 -0.166 0.000 1.248 14 W CB -0.171 29.242 29.460 -0.077 0.000 1.117 14 W HN 0.435 nan 8.180 nan 0.000 0.568 15 A N 0.535 123.287 122.820 -0.113 0.000 1.969 15 A HA -0.202 -7.053 4.320 -18.618 0.000 0.218 15 A C 1.939 179.343 177.584 -0.301 0.000 1.169 15 A CA 1.603 53.539 52.037 -0.169 0.000 0.635 15 A CB -0.566 18.352 19.000 -0.136 0.000 0.810 15 A HN 0.268 nan 8.150 nan 0.000 0.445 16 K N -0.488 119.663 120.400 -0.415 0.000 2.155 16 K HA -0.004 -6.855 4.320 -18.618 0.000 0.203 16 K C 1.789 178.083 176.600 -0.509 0.000 1.052 16 K CA 1.145 57.157 56.287 -0.458 0.000 0.948 16 K CB -0.207 31.844 32.500 -0.750 0.000 0.728 16 K HN 0.304 nan 8.250 nan 0.000 0.448 17 V N 1.902 121.320 119.914 -0.827 0.000 2.358 17 V HA -0.210 -7.261 4.120 -18.618 0.000 0.246 17 V C 1.724 177.335 176.094 -0.806 0.000 1.047 17 V CA 1.723 63.236 62.300 -1.310 0.000 1.035 17 V CB -0.372 30.424 31.823 -1.711 0.000 0.658 17 V HN 0.321 nan 8.190 nan 0.000 0.452 18 E N 0.231 120.068 120.200 -0.605 0.000 2.401 18 E HA -0.103 -6.924 4.350 -18.618 0.000 0.199 18 E C 2.079 178.569 176.600 -0.184 0.000 1.023 18 E CA 0.859 57.067 56.400 -0.320 0.000 0.859 18 E CB -0.203 29.376 29.700 -0.203 0.000 0.780 18 E HN 0.619 nan 8.360 nan 0.000 0.523 19 A N 1.207 123.922 122.820 -0.174 0.000 2.167 19 A HA -0.089 -6.940 4.320 -18.618 0.000 0.214 19 A C 0.825 178.395 177.584 -0.024 0.000 1.151 19 A CA 0.893 52.884 52.037 -0.077 0.000 0.735 19 A CB 0.358 19.325 19.000 -0.055 0.000 0.802 19 A HN 0.137 nan 8.150 nan 0.000 0.467 20 D N -1.747 118.652 120.400 -0.002 0.000 3.361 20 D HA 0.154 -6.377 4.640 -18.618 0.000 0.246 20 D C 0.625 176.997 176.300 0.121 0.000 1.395 20 D CA -0.075 53.964 54.000 0.065 0.000 0.839 20 D CB -0.314 40.538 40.800 0.087 0.000 1.469 20 D HN -0.132 nan 8.370 nan 0.000 0.636 21 V N 1.166 121.067 119.914 -0.021 0.000 2.282 21 V HA -0.236 -7.287 4.120 -18.618 0.000 0.249 21 V C 2.733 178.831 176.094 0.006 0.000 1.057 21 V CA 2.362 64.626 62.300 -0.060 0.000 1.032 21 V CB -0.943 30.836 31.823 -0.073 0.000 0.645 21 V HN 0.544 nan 8.190 nan 0.000 0.447 22 A N 0.720 123.540 122.820 0.000 0.000 1.892 22 A HA -0.157 -7.008 4.320 -18.618 0.000 0.218 22 A C 2.450 180.024 177.584 -0.017 0.000 1.188 22 A CA 2.278 54.309 52.037 -0.009 0.000 0.631 22 A CB -1.395 17.596 19.000 -0.015 0.000 0.822 22 A HN 0.556 nan 8.150 nan 0.000 0.447 23 G N -1.720 107.066 108.800 -0.024 0.000 2.418 23 G HA2 -0.229 -7.440 3.960 -18.618 0.000 0.217 23 G HA3 -0.229 -7.440 3.960 -18.618 0.000 0.217 23 G C 1.512 176.338 174.900 -0.123 0.000 1.158 23 G CA 1.027 46.075 45.100 -0.087 0.000 0.771 23 G HN 0.717 nan 8.290 nan 0.000 0.545 24 H N 0.516 119.524 119.070 -0.103 0.000 2.357 24 H HA -0.065 -6.682 4.556 -18.622 0.000 0.301 24 H C 2.926 178.197 175.328 -0.094 0.000 1.082 24 H CA 1.220 57.198 56.048 -0.117 0.000 1.342 24 H CB -0.384 29.272 29.762 -0.176 0.000 1.389 24 H HN 0.400 nan 8.280 nan 0.000 0.511 25 G N 0.507 109.329 108.800 0.037 0.000 2.422 25 G HA2 -0.239 -7.450 3.960 -18.618 0.000 0.218 25 G HA3 -0.239 -7.450 3.960 -18.618 0.000 0.218 25 G C 1.624 176.505 174.900 -0.032 0.000 1.146 25 G CA 0.391 45.489 45.100 -0.002 0.000 0.769 25 G HN 0.412 nan 8.290 nan 0.000 0.547 26 Q N -0.005 119.770 119.800 -0.043 0.000 2.083 26 Q HA -0.066 -6.897 4.340 -18.618 0.000 0.198 26 Q C 2.201 178.164 176.000 -0.061 0.000 0.969 26 Q CA 1.244 57.013 55.803 -0.055 0.000 0.838 26 Q CB -0.041 28.663 28.738 -0.057 0.000 0.900 26 Q HN 0.315 nan 8.270 nan 0.000 0.436 27 D N 0.751 121.110 120.400 -0.069 0.000 2.097 27 D HA -0.133 -6.664 4.640 -18.618 0.000 0.195 27 D C 1.856 178.126 176.300 -0.051 0.000 0.989 27 D CA 1.018 54.980 54.000 -0.065 0.000 0.827 27 D CB -0.179 40.567 40.800 -0.091 0.000 0.966 27 D HN 0.203 nan 8.370 nan 0.000 0.456 28 I N 0.488 121.035 120.570 -0.038 0.000 2.142 28 I HA -0.244 -7.245 4.170 -18.618 0.000 0.240 28 I C 2.456 178.493 176.117 -0.132 0.000 1.078 28 I CA 0.788 62.067 61.300 -0.036 0.000 1.343 28 I CB -0.207 37.798 38.000 0.008 0.000 1.046 28 I HN -0.009 nan 8.210 nan 0.000 0.405 29 L N 0.299 121.413 121.223 -0.182 0.000 2.046 29 L HA -0.227 -7.058 4.340 -18.618 0.000 0.208 29 L C 2.522 179.070 176.870 -0.536 0.000 1.077 29 L CA 1.499 56.080 54.840 -0.432 0.000 0.747 29 L CB -0.418 41.480 42.059 -0.269 0.000 0.896 29 L HN 0.249 nan 8.230 nan 0.000 0.432 30 I N -0.534 119.926 120.570 -0.184 0.000 2.252 30 I HA -0.273 -7.274 4.170 -18.618 0.000 0.245 30 I C 2.773 178.840 176.117 -0.084 0.000 1.102 30 I CA 0.843 62.118 61.300 -0.042 0.000 1.385 30 I CB -0.233 37.764 38.000 -0.005 0.000 1.064 30 I HN 0.220 nan 8.210 nan 0.000 0.414 31 R N 1.519 121.947 120.500 -0.120 0.000 2.091 31 R HA -0.209 -7.040 4.340 -18.618 0.000 0.238 31 R C 2.168 178.380 176.300 -0.147 0.000 1.136 31 R CA 1.666 57.690 56.100 -0.127 0.000 0.959 31 R CB -0.744 29.493 30.300 -0.105 0.000 0.856 31 R HN 0.288 nan 8.270 nan 0.000 0.437 32 L N -0.406 120.694 121.223 -0.206 0.000 2.027 32 L HA -0.007 -6.838 4.340 -18.618 0.000 0.206 32 L C 1.683 178.478 176.870 -0.126 0.000 1.074 32 L CA 1.770 56.494 54.840 -0.194 0.000 0.745 32 L CB -0.590 41.266 42.059 -0.339 0.000 0.898 32 L HN 0.154 nan 8.230 nan 0.000 0.433 33 F N -0.172 119.756 119.950 -0.036 0.000 2.325 33 F HA -0.023 -6.755 4.527 -18.765 0.000 0.299 33 F C 2.269 178.020 175.800 -0.082 0.000 1.090 33 F CA 0.641 58.610 58.000 -0.050 0.000 1.392 33 F CB -0.859 38.120 39.000 -0.036 0.000 1.053 33 F HN 0.063 nan 8.300 nan 0.000 0.521 34 K N -0.213 120.219 120.400 0.052 0.000 2.186 34 K HA 0.070 -6.781 4.320 -18.618 0.000 0.202 34 K C 2.115 178.629 176.600 -0.143 0.000 1.052 34 K CA 0.812 57.079 56.287 -0.034 0.000 0.965 34 K CB -0.534 31.936 32.500 -0.051 0.000 0.746 34 K HN 0.141 nan 8.250 nan 0.000 0.457 35 S N 0.003 115.561 115.700 -0.237 0.000 2.406 35 S HA -0.009 -6.710 4.470 -18.618 0.000 0.224 35 S C 0.430 174.511 174.600 -0.865 0.000 1.030 35 S CA 0.544 58.439 58.200 -0.508 0.000 0.958 35 S CB 0.031 62.924 63.200 -0.512 0.000 0.811 35 S HN 0.301 nan 8.310 nan 0.000 0.489 36 H N -0.123 118.815 119.070 -0.220 0.000 2.488 36 H HA 0.265 -6.353 4.556 -18.624 0.000 0.237 36 H C -2.434 172.837 175.328 -0.095 0.000 1.395 36 H CA -1.665 54.217 56.048 -0.277 0.000 1.491 36 H CB 0.890 30.284 29.762 -0.614 0.000 1.567 36 H HN 0.120 nan 8.280 nan 0.000 0.508 37 P HA -0.212 nan 4.420 nan 0.000 0.218 37 P C 1.787 179.115 177.300 0.047 0.000 1.146 37 P CA 1.207 64.331 63.100 0.040 0.000 0.813 37 P CB 0.443 32.144 31.700 0.001 0.000 0.778 38 E N -0.141 120.096 120.200 0.063 0.000 2.204 38 E HA -0.178 -6.999 4.350 -18.618 0.000 0.195 38 E C 1.512 178.184 176.600 0.121 0.000 0.990 38 E CA 2.073 58.532 56.400 0.099 0.000 0.821 38 E CB -1.729 28.069 29.700 0.162 0.000 0.750 38 E HN 0.314 nan 8.360 nan 0.000 0.477 39 T N -0.147 114.434 114.554 0.045 0.000 2.881 39 T HA -0.137 -6.958 4.350 -18.618 0.000 0.270 39 T C 1.973 176.871 174.700 0.331 0.000 1.068 39 T CA 1.054 63.191 62.100 0.062 0.000 1.131 39 T CB -0.418 68.445 68.868 -0.007 0.000 0.871 39 T HN 0.124 nan 8.240 nan 0.000 0.479 40 L N 1.758 123.052 121.223 0.118 0.000 2.131 40 L HA 0.013 -6.818 4.340 -18.618 0.000 0.210 40 L C 2.349 179.167 176.870 -0.087 0.000 1.092 40 L CA 1.625 56.313 54.840 -0.253 0.000 0.759 40 L CB -0.730 41.076 42.059 -0.421 0.000 0.903 40 L HN 0.354 nan 8.230 nan 0.000 0.435 41 E N -0.855 119.346 120.200 0.001 0.000 2.265 41 E HA -0.181 -7.002 4.350 -18.618 0.000 0.196 41 E C 1.384 177.967 176.600 -0.029 0.000 0.996 41 E CA 0.551 56.932 56.400 -0.031 0.000 0.832 41 E CB -0.096 29.613 29.700 0.016 0.000 0.756 41 E HN 0.338 nan 8.360 nan 0.000 0.491 42 K N 0.342 120.777 120.400 0.059 0.000 2.487 42 K HA 0.047 -6.804 4.320 -18.618 0.000 0.192 42 K C -0.436 175.804 176.600 -0.600 0.000 1.027 42 K CA 0.329 56.508 56.287 -0.181 0.000 1.054 42 K CB 0.175 32.603 32.500 -0.121 0.000 0.824 42 K HN 0.071 nan 8.250 nan 0.000 0.510 43 F N 0.504 120.222 119.950 -0.386 0.000 2.552 43 F HA 0.200 4.712 4.527 -0.026 0.000 0.369 43 F C 0.706 176.134 175.800 -0.621 0.000 1.112 43 F CA -1.200 56.403 58.000 -0.661 0.000 1.129 43 F CB 1.273 39.470 39.000 -1.338 0.000 1.360 43 F HN -0.194 nan 8.300 nan 0.000 0.473 44 D N 0.681 120.924 120.400 -0.262 0.000 2.221 44 D HA -0.125 -6.656 4.640 -18.618 0.000 0.204 44 D C 2.032 178.271 176.300 -0.101 0.000 0.982 44 D CA 1.293 55.193 54.000 -0.167 0.000 0.857 44 D CB 0.111 40.853 40.800 -0.097 0.000 0.934 44 D HN 0.457 nan 8.370 nan 0.000 0.475 45 R N -0.547 119.901 120.500 -0.088 0.000 2.193 45 R HA 0.006 -6.825 4.340 -18.618 0.000 0.213 45 R C 0.534 176.973 176.300 0.232 0.000 1.055 45 R CA 0.620 56.787 56.100 0.112 0.000 0.995 45 R CB 0.101 30.555 30.300 0.256 0.000 0.893 45 R HN 0.325 nan 8.270 nan 0.000 0.459 46 F N -1.433 118.525 119.950 0.013 0.000 2.697 46 F HA 0.305 -6.319 4.527 -18.584 0.000 0.367 46 F C 0.614 176.336 175.800 -0.130 0.000 1.300 46 F CA -1.098 56.880 58.000 -0.036 0.000 1.121 46 F CB -0.241 38.726 39.000 -0.056 0.000 1.188 46 F HN -0.254 nan 8.300 nan 0.000 0.511 47 K N -0.806 119.411 120.400 -0.304 0.000 2.486 47 K HA 0.039 -6.812 4.320 -18.618 0.000 0.194 47 K C 0.380 176.794 176.600 -0.310 0.000 1.033 47 K CA 0.886 56.953 56.287 -0.366 0.000 1.004 47 K CB -0.419 31.853 32.500 -0.380 0.000 0.798 47 K HN 0.412 nan 8.250 nan 0.000 0.495 48 H N 0.860 119.894 119.070 -0.061 0.000 2.529 48 H HA 0.238 -6.370 4.556 -18.607 0.000 0.277 48 H C -0.041 175.277 175.328 -0.018 0.000 1.004 48 H CA -0.113 55.916 56.048 -0.032 0.000 1.167 48 H CB 0.163 29.917 29.762 -0.012 0.000 1.445 48 H HN 0.109 nan 8.280 nan 0.000 0.554 49 L N 1.067 122.326 121.223 0.061 0.000 2.319 49 L HA 0.127 -6.704 4.340 -18.618 0.000 0.280 49 L C 1.147 178.020 176.870 0.004 0.000 1.099 49 L CA 0.116 54.984 54.840 0.046 0.000 0.828 49 L CB 1.356 43.450 42.059 0.057 0.000 1.150 49 L HN 0.018 nan 8.230 nan 0.000 0.442 50 K N 0.573 120.984 120.400 0.019 0.000 2.325 50 K HA 0.112 -6.739 4.320 -18.618 0.000 0.203 50 K C 0.619 177.226 176.600 0.012 0.000 1.128 50 K CA 0.270 56.562 56.287 0.009 0.000 0.931 50 K CB 0.616 33.126 32.500 0.016 0.000 1.125 50 K HN 0.746 nan 8.250 nan 0.000 0.487 51 T N -0.943 113.620 114.554 0.015 0.000 2.918 51 T HA 0.169 -6.652 4.350 -18.618 0.000 0.283 51 T C 0.967 175.679 174.700 0.019 0.000 1.001 51 T CA -0.671 61.437 62.100 0.013 0.000 1.041 51 T CB 2.108 70.981 68.868 0.008 0.000 1.028 51 T HN 0.141 nan 8.240 nan 0.000 0.511 52 E N 0.609 120.818 120.200 0.014 0.000 2.153 52 E HA -0.111 -6.932 4.350 -18.618 0.000 0.194 52 E C 2.206 178.810 176.600 0.007 0.000 0.988 52 E CA 1.040 57.449 56.400 0.014 0.000 0.811 52 E CB -0.479 29.223 29.700 0.003 0.000 0.746 52 E HN 0.798 nan 8.360 nan 0.000 0.466 53 A N 1.205 124.027 122.820 0.003 0.000 1.877 53 A HA -0.224 -7.074 4.320 -18.618 0.000 0.216 53 A C 1.933 179.518 177.584 0.002 0.000 1.186 53 A CA 1.667 53.704 52.037 -0.001 0.000 0.620 53 A CB -0.526 18.473 19.000 -0.002 0.000 0.822 53 A HN 0.318 nan 8.150 nan 0.000 0.443 54 E N -0.740 119.465 120.200 0.009 0.000 2.153 54 E HA -0.166 -6.987 4.350 -18.618 0.000 0.194 54 E C 2.052 178.660 176.600 0.013 0.000 0.988 54 E CA 1.309 57.717 56.400 0.013 0.000 0.811 54 E CB -0.251 29.462 29.700 0.022 0.000 0.746 54 E HN 0.661 nan 8.360 nan 0.000 0.466 55 M N 0.308 119.919 119.600 0.018 0.000 2.156 55 M HA -0.122 -6.813 4.480 -18.618 0.000 0.264 55 M C 2.013 178.307 176.300 -0.009 0.000 1.067 55 M CA 1.340 56.652 55.300 0.021 0.000 1.131 55 M CB -0.034 32.604 32.600 0.063 0.000 1.368 55 M HN -0.085 nan 8.290 nan 0.000 0.416 56 K N 0.172 120.566 120.400 -0.010 0.000 2.217 56 K HA 0.003 -6.848 4.320 -18.618 0.000 0.202 56 K C 1.775 178.360 176.600 -0.026 0.000 1.051 56 K CA 1.143 57.416 56.287 -0.023 0.000 0.952 56 K CB -0.063 32.424 32.500 -0.022 0.000 0.736 56 K HN 0.256 nan 8.250 nan 0.000 0.453 57 A N 0.825 123.634 122.820 -0.019 0.000 2.178 57 A HA 0.033 -6.818 4.320 -18.618 0.000 0.211 57 A C 0.973 178.544 177.584 -0.021 0.000 1.157 57 A CA -0.008 52.019 52.037 -0.017 0.000 0.780 57 A CB 0.170 19.166 19.000 -0.008 0.000 0.828 57 A HN 0.123 nan 8.150 nan 0.000 0.476 58 S N 0.040 115.720 115.700 -0.034 0.000 2.488 58 S HA 0.168 -6.533 4.470 -18.618 0.000 0.278 58 S C 1.008 175.562 174.600 -0.077 0.000 1.259 58 S CA -0.025 58.143 58.200 -0.053 0.000 1.061 58 S CB 0.817 63.963 63.200 -0.091 0.000 0.910 58 S HN 0.459 nan 8.310 nan 0.000 0.491 59 E N 3.711 123.884 120.200 -0.045 0.000 2.158 59 E HA -0.063 -6.884 4.350 -18.618 0.000 0.191 59 E C 1.157 177.724 176.600 -0.055 0.000 0.982 59 E CA 1.409 57.788 56.400 -0.035 0.000 0.823 59 E CB -0.064 29.634 29.700 -0.003 0.000 0.766 59 E HN 0.752 nan 8.360 nan 0.000 0.468 60 D N 0.238 120.597 120.400 -0.068 0.000 2.117 60 D HA -0.159 -6.690 4.640 -18.618 0.000 0.197 60 D C 2.052 178.128 176.300 -0.372 0.000 0.987 60 D CA 0.955 54.907 54.000 -0.079 0.000 0.829 60 D CB -0.159 40.704 40.800 0.105 0.000 0.961 60 D HN 0.256 nan 8.370 nan 0.000 0.460 61 L N 0.940 121.748 121.223 -0.692 0.000 2.056 61 L HA -0.158 -6.989 4.340 -18.618 0.000 0.207 61 L C 2.411 179.125 176.870 -0.259 0.000 1.078 61 L CA 1.376 55.740 54.840 -0.793 0.000 0.749 61 L CB -0.091 41.599 42.059 -0.616 0.000 0.901 61 L HN -0.118 nan 8.230 nan 0.000 0.433 62 K N 0.027 120.329 120.400 -0.163 0.000 2.009 62 K HA -0.246 -7.096 4.320 -18.618 0.000 0.210 62 K C 2.145 178.727 176.600 -0.030 0.000 1.049 62 K CA 1.891 58.134 56.287 -0.074 0.000 0.929 62 K CB -0.030 32.438 32.500 -0.054 0.000 0.714 62 K HN 0.281 nan 8.250 nan 0.000 0.440 63 K N -0.800 119.594 120.400 -0.010 0.000 2.097 63 K HA -0.214 -7.065 4.320 -18.618 0.000 0.206 63 K C 2.206 178.855 176.600 0.083 0.000 1.049 63 K CA 1.718 58.029 56.287 0.039 0.000 0.933 63 K CB -0.303 32.234 32.500 0.062 0.000 0.717 63 K HN 0.309 nan 8.250 nan 0.000 0.442 64 H N 0.241 119.319 119.070 0.012 0.000 2.353 64 H HA -0.045 -6.547 4.556 -18.431 0.000 0.300 64 H C 2.021 177.403 175.328 0.090 0.000 1.090 64 H CA 1.901 58.013 56.048 0.107 0.000 1.327 64 H CB -0.434 29.428 29.762 0.168 0.000 1.383 64 H HN 0.232 nan 8.280 nan 0.000 0.508 65 G N -0.219 108.580 108.800 -0.002 0.000 2.440 65 G HA2 -0.226 -7.437 3.960 -18.618 0.000 0.218 65 G HA3 -0.226 -7.437 3.960 -18.618 0.000 0.218 65 G C 1.818 176.691 174.900 -0.045 0.000 1.154 65 G CA 1.148 46.222 45.100 -0.044 0.000 0.767 65 G HN 0.386 nan 8.290 nan 0.000 0.552 66 V N 0.872 120.773 119.914 -0.022 0.000 2.427 66 V HA -0.158 -7.209 4.120 -18.618 0.000 0.248 66 V C 3.131 179.225 176.094 0.000 0.000 1.051 66 V CA 2.282 64.579 62.300 -0.005 0.000 1.048 66 V CB -0.785 31.042 31.823 0.006 0.000 0.666 66 V HN 0.381 nan 8.190 nan 0.000 0.456 67 T N -0.123 114.423 114.554 -0.014 0.000 2.777 67 T HA -0.132 -6.953 4.350 -18.618 0.000 0.266 67 T C 1.962 176.652 174.700 -0.016 0.000 1.040 67 T CA 1.508 63.610 62.100 0.004 0.000 1.141 67 T CB -0.135 68.754 68.868 0.035 0.000 0.868 67 T HN 0.273 nan 8.240 nan 0.000 0.444 68 V N 1.651 121.505 119.914 -0.100 0.000 2.261 68 V HA -0.105 -7.156 4.120 -18.618 0.000 0.246 68 V C 2.497 178.607 176.094 0.027 0.000 1.047 68 V CA 1.507 63.773 62.300 -0.057 0.000 1.015 68 V CB -0.647 31.113 31.823 -0.105 0.000 0.642 68 V HN 0.440 nan 8.190 nan 0.000 0.446 69 L N -0.459 120.800 121.223 0.060 0.000 2.093 69 L HA -0.144 -6.975 4.340 -18.618 0.000 0.208 69 L C 2.603 179.609 176.870 0.228 0.000 1.085 69 L CA 1.747 56.699 54.840 0.186 0.000 0.755 69 L CB -1.003 41.118 42.059 0.103 0.000 0.904 69 L HN 0.376 nan 8.230 nan 0.000 0.435 70 T N 0.085 114.710 114.554 0.117 0.000 2.708 70 T HA -0.144 -6.965 4.350 -18.618 0.000 0.266 70 T C 2.029 176.772 174.700 0.072 0.000 1.037 70 T CA 1.371 63.535 62.100 0.107 0.000 1.146 70 T CB -0.177 68.729 68.868 0.064 0.000 0.865 70 T HN 0.438 nan 8.240 nan 0.000 0.435 71 A N 1.047 123.891 122.820 0.040 0.000 1.930 71 A HA 0.029 -6.822 4.320 -18.618 0.000 0.217 71 A C 2.220 179.755 177.584 -0.080 0.000 1.175 71 A CA 1.107 53.146 52.037 0.002 0.000 0.627 71 A CB -0.667 18.347 19.000 0.025 0.000 0.815 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 L N 0.028 121.185 121.223 -0.110 0.000 2.044 72 L HA 0.073 -6.758 4.340 -18.618 0.000 0.205 72 L C 2.381 178.981 176.870 -0.450 0.000 1.075 72 L CA 2.272 56.916 54.840 -0.327 0.000 0.747 72 L CB -1.174 40.716 42.059 -0.282 0.000 0.903 72 L HN 0.276 nan 8.230 nan 0.000 0.435 73 G N -0.934 107.723 108.800 -0.238 0.000 2.450 73 G HA2 -0.270 -7.481 3.960 -18.618 0.000 0.220 73 G HA3 -0.270 -7.481 3.960 -18.618 0.000 0.220 73 G C 1.555 176.303 174.900 -0.254 0.000 1.130 73 G CA 0.829 45.717 45.100 -0.353 0.000 0.760 73 G HN 0.637 nan 8.290 nan 0.000 0.557 74 A N 0.392 123.137 122.820 -0.125 0.000 1.968 74 A HA 0.198 -6.653 4.320 -18.618 0.000 0.217 74 A C 2.350 179.861 177.584 -0.122 0.000 1.169 74 A CA 0.914 52.898 52.037 -0.088 0.000 0.638 74 A CB -0.205 18.775 19.000 -0.034 0.000 0.812 74 A HN 0.377 nan 8.150 nan 0.000 0.446 75 I N -0.428 120.036 120.570 -0.176 0.000 2.406 75 I HA -0.173 -7.174 4.170 -18.618 0.000 0.249 75 I C 2.180 178.212 176.117 -0.141 0.000 1.122 75 I CA 0.758 61.972 61.300 -0.142 0.000 1.431 75 I CB -0.209 37.646 38.000 -0.242 0.000 1.087 75 I HN 0.272 nan 8.210 nan 0.000 0.424 76 L N 0.498 121.549 121.223 -0.286 0.000 2.093 76 L HA -0.179 -7.010 4.340 -18.618 0.000 0.208 76 L C 2.271 178.989 176.870 -0.254 0.000 1.085 76 L CA 1.347 56.040 54.840 -0.245 0.000 0.755 76 L CB -0.504 41.270 42.059 -0.476 0.000 0.904 76 L HN 0.156 nan 8.230 nan 0.000 0.435 77 K N -0.244 120.015 120.400 -0.235 0.000 2.442 77 K HA -0.098 -6.949 4.320 -18.618 0.000 0.198 77 K C 1.742 178.208 176.600 -0.223 0.000 1.042 77 K CA 0.517 56.694 56.287 -0.183 0.000 0.958 77 K CB 0.120 32.554 32.500 -0.109 0.000 0.766 77 K HN 0.079 nan 8.250 nan 0.000 0.474 78 K N 0.812 121.075 120.400 -0.229 0.000 2.365 78 K HA 0.015 -6.836 4.320 -18.618 0.000 0.197 78 K C 0.088 176.453 176.600 -0.392 0.000 1.042 78 K CA 0.407 56.572 56.287 -0.204 0.000 0.987 78 K CB 0.146 32.607 32.500 -0.065 0.000 0.779 78 K HN 0.075 nan 8.250 nan 0.000 0.484 79 K N -0.103 119.808 120.400 -0.815 0.000 3.071 79 K HA -0.268 -7.119 4.320 -18.618 0.000 0.262 79 K C 0.702 176.622 176.600 -1.134 0.000 0.977 79 K CA 0.338 55.506 56.287 -1.865 0.000 0.721 79 K CB -1.774 29.808 32.500 -1.531 0.000 1.293 79 K HN 0.501 nan 8.250 nan 0.000 0.475 80 G N -0.327 108.085 108.800 -0.646 0.000 2.339 80 G HA2 -0.254 -7.465 3.960 -18.618 0.000 0.209 80 G HA3 -0.254 -7.465 3.960 -18.618 0.000 0.209 80 G C -0.205 174.201 174.900 -0.824 0.000 1.015 80 G CA 0.057 44.829 45.100 -0.547 0.000 0.635 80 G HN 0.475 nan 8.290 nan 0.000 0.499 81 H N 1.643 120.467 119.070 -0.410 0.000 2.588 81 H HA 0.494 -6.122 4.556 -18.618 0.000 0.223 81 H C 1.092 176.313 175.328 -0.178 0.000 1.804 81 H CA 0.315 56.202 56.048 -0.269 0.000 1.269 81 H CB -0.651 29.006 29.762 -0.175 0.000 1.670 81 H HN 0.770 nan 8.280 nan 0.000 0.539 82 H N -0.752 118.314 119.070 -0.007 0.000 2.486 82 H HA 0.211 -6.401 4.556 -18.613 0.000 0.284 82 H C 1.015 176.352 175.328 0.014 0.000 1.103 82 H CA -0.178 55.866 56.048 -0.006 0.000 1.089 82 H CB 0.723 30.475 29.762 -0.017 0.000 1.603 82 H HN 0.344 nan 8.280 nan 0.000 0.557 83 E N 2.208 122.530 120.200 0.205 0.000 2.049 83 E HA -0.178 -6.999 4.350 -18.618 0.000 0.198 83 E C 2.198 178.862 176.600 0.106 0.000 1.007 83 E CA 1.540 58.032 56.400 0.154 0.000 0.809 83 E CB -0.001 29.748 29.700 0.082 0.000 0.749 83 E HN 0.630 nan 8.360 nan 0.000 0.450 84 A N 0.733 123.603 122.820 0.083 0.000 1.972 84 A HA -0.174 -7.025 4.320 -18.618 0.000 0.219 84 A C 1.688 179.307 177.584 0.059 0.000 1.169 84 A CA 1.608 53.681 52.037 0.059 0.000 0.635 84 A CB -0.294 18.732 19.000 0.043 0.000 0.810 84 A HN 0.148 nan 8.150 nan 0.000 0.446 85 E N -1.298 118.944 120.200 0.070 0.000 2.437 85 E HA 0.318 -6.503 4.350 -18.618 0.000 0.189 85 E C 1.133 177.759 176.600 0.043 0.000 1.054 85 E CA 0.008 56.438 56.400 0.051 0.000 0.874 85 E CB 0.350 30.073 29.700 0.037 0.000 1.011 85 E HN 0.635 nan 8.360 nan 0.000 0.474 86 L N -0.670 120.585 121.223 0.052 0.000 2.713 86 L HA 0.217 -6.614 4.340 -18.618 0.000 0.223 86 L C 1.927 178.822 176.870 0.041 0.000 1.040 86 L CA 0.104 54.962 54.840 0.029 0.000 0.894 86 L CB 0.125 42.177 42.059 -0.012 0.000 1.361 86 L HN -0.086 nan 8.230 nan 0.000 0.490 87 K N 0.966 121.398 120.400 0.052 0.000 2.107 87 K HA -0.194 -7.045 4.320 -18.618 0.000 0.211 87 K C -0.837 175.805 176.600 0.071 0.000 1.049 87 K CA 2.294 58.614 56.287 0.055 0.000 0.927 87 K CB -0.785 31.746 32.500 0.052 0.000 0.714 87 K HN 0.326 nan 8.250 nan 0.000 0.452 88 P HA -0.139 nan 4.420 nan 0.000 0.217 88 P C 1.654 179.036 177.300 0.137 0.000 1.154 88 P CA 0.924 64.080 63.100 0.094 0.000 0.841 88 P CB -0.125 31.624 31.700 0.081 0.000 0.790 89 L N -1.151 120.148 121.223 0.126 0.000 2.447 89 L HA -0.102 -6.933 4.340 -18.618 0.000 0.225 89 L C 2.042 179.030 176.870 0.197 0.000 1.148 89 L CA 1.078 56.009 54.840 0.152 0.000 0.808 89 L CB -0.431 41.685 42.059 0.096 0.000 0.928 89 L HN -0.068 nan 8.230 nan 0.000 0.448 90 A N -0.818 122.106 122.820 0.174 0.000 1.941 90 A HA -0.128 -6.979 4.320 -18.618 0.000 0.214 90 A C 2.003 179.771 177.584 0.306 0.000 1.368 90 A CA 0.679 52.865 52.037 0.248 0.000 0.651 90 A CB -0.648 18.431 19.000 0.132 0.000 1.064 90 A HN 0.391 nan 8.150 nan 0.000 0.492 91 Q N 0.969 120.879 119.800 0.183 0.000 2.268 91 Q HA -0.201 -7.032 4.340 -18.618 0.000 0.213 91 Q C 1.968 178.002 176.000 0.056 0.000 0.995 91 Q CA 2.564 58.431 55.803 0.107 0.000 0.901 91 Q CB -0.676 28.101 28.738 0.065 0.000 0.921 91 Q HN 0.617 nan 8.270 nan 0.000 0.421 92 S N -0.770 114.991 115.700 0.102 0.000 2.396 92 S HA -0.172 -6.873 4.470 -18.618 0.000 0.204 92 S C 1.420 175.900 174.600 -0.200 0.000 1.060 92 S CA 1.134 59.306 58.200 -0.048 0.000 1.098 92 S CB -0.639 62.646 63.200 0.142 0.000 1.022 92 S HN 0.709 nan 8.310 nan 0.000 0.413 93 H N 0.994 120.100 119.070 0.061 0.000 2.561 93 H HA 0.160 -6.478 4.556 -18.656 0.000 0.289 93 H C 1.693 177.048 175.328 0.046 0.000 1.054 93 H CA 0.934 57.083 56.048 0.168 0.000 1.210 93 H CB -0.456 29.532 29.762 0.376 0.000 1.353 93 H HN 0.412 nan 8.280 nan 0.000 0.601 94 A N -0.288 122.546 122.820 0.024 0.000 1.909 94 A HA -0.043 -6.894 4.320 -18.618 0.000 0.210 94 A C 2.368 179.661 177.584 -0.486 0.000 1.273 94 A CA 1.164 53.043 52.037 -0.264 0.000 0.654 94 A CB -0.445 18.557 19.000 0.003 0.000 0.945 94 A HN 0.495 nan 8.150 nan 0.000 0.471 95 T N -3.085 111.296 114.554 -0.289 0.000 3.037 95 T HA 0.145 -6.676 4.350 -18.618 0.000 0.252 95 T C 1.695 176.212 174.700 -0.305 0.000 1.073 95 T CA 1.214 63.141 62.100 -0.288 0.000 1.091 95 T CB 0.122 68.885 68.868 -0.176 0.000 0.935 95 T HN 0.375 nan 8.240 nan 0.000 0.488 96 K N 0.059 120.226 120.400 -0.388 0.000 2.141 96 K HA 0.094 -6.757 4.320 -18.618 0.000 0.202 96 K C 1.753 178.062 176.600 -0.484 0.000 1.045 96 K CA 0.667 56.658 56.287 -0.494 0.000 0.971 96 K CB 0.139 32.209 32.500 -0.716 0.000 0.795 96 K HN 0.585 nan 8.250 nan 0.000 0.459 97 H N -0.603 118.314 119.070 -0.255 0.000 2.695 97 H HA 0.284 -6.277 4.556 -18.527 0.000 0.267 97 H C -0.486 174.715 175.328 -0.212 0.000 0.973 97 H CA -0.181 55.721 56.048 -0.243 0.000 1.223 97 H CB 0.756 30.342 29.762 -0.293 0.000 1.442 97 H HN -0.043 nan 8.280 nan 0.000 0.478 98 K N 1.110 121.414 120.400 -0.160 0.000 3.335 98 K HA -0.108 -6.959 4.320 -18.618 0.000 0.271 98 K C -1.189 175.423 176.600 0.020 0.000 1.105 98 K CA -0.064 56.071 56.287 -0.254 0.000 0.799 98 K CB -1.264 31.042 32.500 -0.323 0.000 1.309 98 K HN 0.239 nan 8.250 nan 0.000 0.469 99 I N 1.853 122.543 120.570 0.201 0.000 2.322 99 I HA 0.143 -6.857 4.170 -18.618 0.000 0.292 99 I C -1.688 174.552 176.117 0.205 0.000 1.060 99 I CA -2.392 59.053 61.300 0.242 0.000 1.309 99 I CB 0.092 38.358 38.000 0.442 0.000 1.415 99 I HN 0.038 nan 8.210 nan 0.000 0.492 100 P HA 0.139 nan 4.420 nan 0.000 0.267 100 P C 1.372 178.638 177.300 -0.058 0.000 1.200 100 P CA -0.008 62.994 63.100 -0.164 0.000 0.772 100 P CB 1.021 32.411 31.700 -0.516 0.000 0.855 101 I N 2.335 122.867 120.570 -0.064 0.000 2.208 101 I HA -0.318 -7.319 4.170 -18.618 0.000 0.245 101 I C 2.267 178.299 176.117 -0.142 0.000 1.097 101 I CA 1.708 62.954 61.300 -0.090 0.000 1.363 101 I CB -0.479 37.447 38.000 -0.124 0.000 1.051 101 I HN 0.501 nan 8.210 nan 0.000 0.413 102 K N 0.311 120.588 120.400 -0.205 0.000 2.152 102 K HA -0.238 -7.089 4.320 -18.618 0.000 0.206 102 K C 2.035 178.275 176.600 -0.600 0.000 1.048 102 K CA 1.655 57.709 56.287 -0.389 0.000 0.933 102 K CB -0.623 31.664 32.500 -0.356 0.000 0.721 102 K HN 0.185 nan 8.250 nan 0.000 0.447 103 Y N 1.656 121.696 120.300 -0.433 0.000 2.242 103 Y HA -0.011 -6.657 4.550 -18.660 0.000 0.291 103 Y C 2.150 178.023 175.900 -0.045 0.000 1.137 103 Y CA 0.205 58.197 58.100 -0.179 0.000 1.181 103 Y CB -0.513 38.028 38.460 0.135 0.000 0.989 103 Y HN -0.025 nan 8.280 nan 0.000 0.527 104 L N -0.340 120.952 121.223 0.116 0.000 2.131 104 L HA -0.205 -7.036 4.340 -18.618 0.000 0.210 104 L C 2.080 178.995 176.870 0.075 0.000 1.092 104 L CA 1.393 56.300 54.840 0.112 0.000 0.759 104 L CB -0.455 41.612 42.059 0.012 0.000 0.903 104 L HN 0.252 nan 8.230 nan 0.000 0.435 105 E N -0.415 119.750 120.200 -0.058 0.000 2.150 105 E HA -0.167 -6.988 4.350 -18.618 0.000 0.193 105 E C 2.109 178.770 176.600 0.102 0.000 0.985 105 E CA 0.904 57.283 56.400 -0.035 0.000 0.814 105 E CB -0.044 29.565 29.700 -0.152 0.000 0.752 105 E HN 0.341 nan 8.360 nan 0.000 0.466 106 F N 0.796 120.768 119.950 0.037 0.000 2.146 106 F HA -0.074 -6.731 4.527 -18.639 0.000 0.298 106 F C 2.256 178.098 175.800 0.072 0.000 1.096 106 F CA 0.405 58.399 58.000 -0.011 0.000 1.275 106 F CB -0.629 38.256 39.000 -0.191 0.000 1.008 106 F HN -0.001 nan 8.300 nan 0.000 0.480 107 I N -1.046 119.695 120.570 0.285 0.000 2.546 107 I HA -0.221 -7.222 4.170 -18.618 0.000 0.255 107 I C 2.148 178.378 176.117 0.189 0.000 1.163 107 I CA 0.810 62.233 61.300 0.205 0.000 1.457 107 I CB -0.185 37.937 38.000 0.204 0.000 1.092 107 I HN -0.024 nan 8.210 nan 0.000 0.434 108 S N 0.578 116.397 115.700 0.198 0.000 2.368 108 S HA -0.190 -6.891 4.470 -18.618 0.000 0.224 108 S C 1.913 176.627 174.600 0.190 0.000 1.029 108 S CA 1.242 59.554 58.200 0.186 0.000 0.988 108 S CB -0.299 63.004 63.200 0.171 0.000 0.838 108 S HN 0.505 nan 8.310 nan 0.000 0.462 109 E N 1.844 122.164 120.200 0.201 0.000 2.110 109 E HA -0.089 -6.910 4.350 -18.618 0.000 0.193 109 E C 2.096 178.816 176.600 0.200 0.000 0.988 109 E CA 1.228 57.749 56.400 0.202 0.000 0.804 109 E CB -0.314 29.518 29.700 0.219 0.000 0.745 109 E HN 0.417 nan 8.360 nan 0.000 0.458 110 A N 1.005 123.927 122.820 0.170 0.000 1.898 110 A HA -0.103 -6.954 4.320 -18.618 0.000 0.216 110 A C 2.421 180.104 177.584 0.165 0.000 1.181 110 A CA 1.188 53.302 52.037 0.128 0.000 0.620 110 A CB -0.575 18.461 19.000 0.060 0.000 0.819 110 A HN 0.291 nan 8.150 nan 0.000 0.442 111 I N -0.006 120.663 120.570 0.165 0.000 2.179 111 I HA -0.234 -7.234 4.170 -18.618 0.000 0.242 111 I C 2.190 178.416 176.117 0.181 0.000 1.088 111 I CA 0.955 62.353 61.300 0.165 0.000 1.357 111 I CB -0.283 37.828 38.000 0.186 0.000 1.051 111 I HN 0.241 nan 8.210 nan 0.000 0.409 112 I N 0.214 120.931 120.570 0.245 0.000 2.226 112 I HA -0.323 -7.324 4.170 -18.618 0.000 0.245 112 I C 2.629 178.956 176.117 0.349 0.000 1.100 112 I CA 1.761 63.273 61.300 0.354 0.000 1.374 112 I CB -1.679 36.516 38.000 0.325 0.000 1.057 112 I HN 0.417 nan 8.210 nan 0.000 0.413 113 H N 1.271 120.461 119.070 0.199 0.000 2.321 113 H HA -0.103 -6.717 4.556 -18.617 0.000 0.300 113 H C 2.257 177.675 175.328 0.150 0.000 1.087 113 H CA 1.930 58.086 56.048 0.181 0.000 1.319 113 H CB 0.066 29.896 29.762 0.113 0.000 1.379 113 H HN 0.090 nan 8.280 nan 0.000 0.501 114 V N 1.494 121.535 119.914 0.213 0.000 2.427 114 V HA -0.236 -7.287 4.120 -18.618 0.000 0.248 114 V C 3.071 179.144 176.094 -0.035 0.000 1.051 114 V CA 1.378 63.729 62.300 0.085 0.000 1.048 114 V CB -0.563 31.313 31.823 0.087 0.000 0.666 114 V HN 0.330 nan 8.190 nan 0.000 0.456 115 L N -0.609 120.578 121.223 -0.059 0.000 2.093 115 L HA -0.190 -7.021 4.340 -18.618 0.000 0.208 115 L C 2.594 179.364 176.870 -0.166 0.000 1.085 115 L CA 1.925 56.608 54.840 -0.262 0.000 0.755 115 L CB -0.748 40.769 42.059 -0.903 0.000 0.904 115 L HN 0.463 nan 8.230 nan 0.000 0.435 116 H N -0.654 118.432 119.070 0.028 0.000 2.326 116 H HA -0.165 -6.781 4.556 -18.620 0.000 0.301 116 H C 2.517 177.851 175.328 0.010 0.000 1.081 116 H CA 1.805 58.017 56.048 0.272 0.000 1.334 116 H CB 0.024 29.929 29.762 0.237 0.000 1.385 116 H HN 0.144 nan 8.280 nan 0.000 0.504 117 S N -0.281 115.280 115.700 -0.231 0.000 2.368 117 S HA -0.114 -6.815 4.470 -18.618 0.000 0.225 117 S C 2.068 176.485 174.600 -0.305 0.000 1.030 117 S CA 1.366 59.379 58.200 -0.312 0.000 0.999 117 S CB -0.098 62.942 63.200 -0.267 0.000 0.844 117 S HN 0.542 nan 8.310 nan 0.000 0.459 118 R N -0.766 119.512 120.500 -0.369 0.000 2.246 118 R HA 0.160 -6.671 4.340 -18.618 0.000 0.199 118 R C 0.189 176.011 176.300 -0.798 0.000 0.984 118 R CA 0.627 56.363 56.100 -0.607 0.000 1.015 118 R CB 0.120 29.949 30.300 -0.785 0.000 0.930 118 R HN 0.501 nan 8.270 nan 0.000 0.475 119 H N -0.347 118.673 119.070 -0.083 0.000 2.825 119 H HA 0.159 -6.457 4.556 -18.620 0.000 0.226 119 H C -2.050 173.298 175.328 0.034 0.000 1.414 119 H CA -1.587 54.448 56.048 -0.022 0.000 1.198 119 H CB 0.983 30.738 29.762 -0.012 0.000 2.013 119 H HN 0.058 nan 8.280 nan 0.000 0.530 120 P HA -0.093 nan 4.420 nan 0.000 0.220 120 P C 1.663 179.004 177.300 0.069 0.000 1.148 120 P CA 1.081 64.144 63.100 -0.062 0.000 0.803 120 P CB 0.034 31.585 31.700 -0.250 0.000 0.782 121 G N 0.758 109.605 108.800 0.078 0.000 2.534 121 G HA2 -0.156 -7.367 3.960 -18.618 0.000 0.217 121 G HA3 -0.156 -7.367 3.960 -18.618 0.000 0.217 121 G C 1.095 176.066 174.900 0.118 0.000 1.128 121 G CA 0.853 46.003 45.100 0.084 0.000 0.784 121 G HN 0.390 nan 8.290 nan 0.000 0.542 122 D N -1.254 119.253 120.400 0.179 0.000 2.457 122 D HA 0.040 -6.491 4.640 -18.618 0.000 0.254 122 D C 0.297 176.756 176.300 0.265 0.000 1.097 122 D CA -0.563 53.558 54.000 0.201 0.000 0.870 122 D CB -0.262 40.676 40.800 0.231 0.000 1.253 122 D HN 0.125 nan 8.370 nan 0.000 0.500 123 F N 3.150 123.186 119.950 0.143 0.000 2.652 123 F HA 0.488 -6.156 4.527 -18.617 0.000 0.352 123 F C 0.869 176.776 175.800 0.179 0.000 1.259 123 F CA -0.846 57.251 58.000 0.163 0.000 1.249 123 F CB 0.139 39.261 39.000 0.204 0.000 1.628 123 F HN -0.096 nan 8.300 nan 0.000 0.654 124 G N 1.514 110.295 108.800 -0.032 0.000 2.543 124 G HA2 0.419 -6.792 3.960 -18.618 0.000 0.267 124 G HA3 0.419 -6.792 3.960 -18.618 0.000 0.267 124 G C 0.964 175.733 174.900 -0.218 0.000 1.406 124 G CA -0.091 44.969 45.100 -0.066 0.000 1.048 124 G HN 0.575 nan 8.290 nan 0.000 0.548 125 A N -0.528 122.204 122.820 -0.146 0.000 1.908 125 A HA -0.066 -6.917 4.320 -18.618 0.000 0.218 125 A C 1.995 179.475 177.584 -0.174 0.000 1.181 125 A CA 2.415 54.353 52.037 -0.164 0.000 0.627 125 A CB -0.625 18.313 19.000 -0.102 0.000 0.818 125 A HN 0.494 nan 8.150 nan 0.000 0.445 126 D N 0.132 120.452 120.400 -0.133 0.000 2.084 126 D HA -0.062 -6.593 4.640 -18.618 0.000 0.194 126 D C 2.259 178.472 176.300 -0.145 0.000 0.990 126 D CA 1.753 55.684 54.000 -0.113 0.000 0.826 126 D CB -0.573 40.184 40.800 -0.072 0.000 0.971 126 D HN 0.418 nan 8.370 nan 0.000 0.453 127 A N 0.618 123.331 122.820 -0.178 0.000 1.902 127 A HA -0.237 -7.088 4.320 -18.618 0.000 0.217 127 A C 2.110 179.466 177.584 -0.380 0.000 1.181 127 A CA 1.575 53.504 52.037 -0.179 0.000 0.623 127 A CB -0.652 18.298 19.000 -0.084 0.000 0.818 127 A HN 0.240 nan 8.150 nan 0.000 0.443 128 Q N -0.839 118.543 119.800 -0.696 0.000 2.119 128 Q HA -0.070 -6.901 4.340 -18.618 0.000 0.201 128 Q C 2.193 178.064 176.000 -0.215 0.000 0.972 128 Q CA 1.088 56.527 55.803 -0.607 0.000 0.847 128 Q CB -0.384 28.018 28.738 -0.559 0.000 0.903 128 Q HN 0.681 nan 8.270 nan 0.000 0.433 129 G N 0.725 109.411 108.800 -0.189 0.000 2.402 129 G HA2 -0.198 -7.409 3.960 -18.618 0.000 0.216 129 G HA3 -0.198 -7.409 3.960 -18.618 0.000 0.216 129 G C 1.483 176.315 174.900 -0.113 0.000 1.162 129 G CA 0.781 45.808 45.100 -0.122 0.000 0.777 129 G HN 0.404 nan 8.290 nan 0.000 0.539 130 A N 0.292 123.036 122.820 -0.126 0.000 1.898 130 A HA 0.061 -6.790 4.320 -18.618 0.000 0.216 130 A C 2.303 179.809 177.584 -0.131 0.000 1.181 130 A CA 2.159 54.098 52.037 -0.163 0.000 0.620 130 A CB -0.356 18.555 19.000 -0.148 0.000 0.819 130 A HN 0.377 nan 8.150 nan 0.000 0.442 131 M N 0.651 120.249 119.600 -0.002 0.000 2.117 131 M HA -0.126 -6.817 4.480 -18.618 0.000 0.262 131 M C 1.681 178.016 176.300 0.058 0.000 1.065 131 M CA 2.207 57.566 55.300 0.098 0.000 1.114 131 M CB -0.920 31.884 32.600 0.339 0.000 1.361 131 M HN 0.538 nan 8.290 nan 0.000 0.408 132 N N -0.256 118.467 118.700 0.038 0.000 2.069 132 N HA -0.178 -6.609 4.740 -18.618 0.000 0.191 132 N C 1.542 177.052 175.510 0.000 0.000 1.031 132 N CA 1.793 54.863 53.050 0.034 0.000 0.852 132 N CB -0.059 38.435 38.487 0.012 0.000 1.018 132 N HN 0.436 nan 8.380 nan 0.000 0.423 133 K N -0.264 120.100 120.400 -0.059 0.000 2.057 133 K HA -0.055 -6.906 4.320 -18.618 0.000 0.207 133 K C 2.073 178.623 176.600 -0.083 0.000 1.049 133 K CA 1.159 57.392 56.287 -0.089 0.000 0.931 133 K CB -0.213 32.189 32.500 -0.164 0.000 0.714 133 K HN 0.290 nan 8.250 nan 0.000 0.440 134 A N 1.442 124.183 122.820 -0.131 0.000 1.877 134 A HA -0.132 -6.983 4.320 -18.618 0.000 0.216 134 A C 2.091 179.739 177.584 0.106 0.000 1.186 134 A CA 1.283 53.284 52.037 -0.060 0.000 0.620 134 A CB -0.629 18.316 19.000 -0.091 0.000 0.822 134 A HN 0.163 nan 8.150 nan 0.000 0.443 135 L N -0.970 120.310 121.223 0.094 0.000 2.217 135 L HA -0.128 -6.959 4.340 -18.618 0.000 0.211 135 L C 2.582 179.580 176.870 0.214 0.000 1.107 135 L CA 1.431 56.383 54.840 0.187 0.000 0.783 135 L CB -0.403 41.750 42.059 0.156 0.000 0.919 135 L HN 0.579 nan 8.230 nan 0.000 0.442 136 E N 0.599 120.866 120.200 0.112 0.000 2.072 136 E HA -0.235 -7.056 4.350 -18.618 0.000 0.190 136 E C 2.211 178.850 176.600 0.065 0.000 0.982 136 E CA 0.789 57.227 56.400 0.063 0.000 0.803 136 E CB 0.081 29.796 29.700 0.025 0.000 0.755 136 E HN 0.289 nan 8.360 nan 0.000 0.453 137 L N 0.770 122.055 121.223 0.103 0.000 2.012 137 L HA -0.165 -6.996 4.340 -18.618 0.000 0.210 137 L C 2.144 179.120 176.870 0.177 0.000 1.073 137 L CA 1.777 56.697 54.840 0.134 0.000 0.748 137 L CB -0.851 41.325 42.059 0.195 0.000 0.891 137 L HN 0.234 nan 8.230 nan 0.000 0.431 138 F N 0.569 120.549 119.950 0.049 0.000 2.126 138 F HA -0.206 -6.858 4.527 -18.631 0.000 0.299 138 F C 2.495 178.237 175.800 -0.096 0.000 1.096 138 F CA 1.812 59.781 58.000 -0.050 0.000 1.255 138 F CB -0.378 38.580 39.000 -0.071 0.000 0.997 138 F HN 0.051 nan 8.300 nan 0.000 0.479 139 R N 0.411 120.747 120.500 -0.273 0.000 2.075 139 R HA -0.109 -6.940 4.340 -18.618 0.000 0.232 139 R C 2.260 178.362 176.300 -0.330 0.000 1.126 139 R CA 1.596 57.445 56.100 -0.418 0.000 0.963 139 R CB -0.381 29.804 30.300 -0.192 0.000 0.858 139 R HN 0.310 nan 8.270 nan 0.000 0.435 140 K N 0.520 120.814 120.400 -0.177 0.000 2.057 140 K HA -0.144 -6.995 4.320 -18.618 0.000 0.207 140 K C 1.589 178.097 176.600 -0.153 0.000 1.049 140 K CA 1.615 57.820 56.287 -0.136 0.000 0.931 140 K CB -0.081 32.382 32.500 -0.062 0.000 0.714 140 K HN 0.093 nan 8.250 nan 0.000 0.440 141 D N 0.905 121.229 120.400 -0.126 0.000 2.144 141 D HA -0.101 -6.632 4.640 -18.618 0.000 0.199 141 D C 1.825 177.992 176.300 -0.221 0.000 0.984 141 D CA 0.891 54.833 54.000 -0.096 0.000 0.834 141 D CB -0.112 40.721 40.800 0.054 0.000 0.955 141 D HN 0.150 nan 8.370 nan 0.000 0.465 142 I N 0.728 121.052 120.570 -0.411 0.000 2.315 142 I HA -0.228 -7.229 4.170 -18.618 0.000 0.248 142 I C 2.278 177.973 176.117 -0.703 0.000 1.117 142 I CA 0.854 61.797 61.300 -0.596 0.000 1.404 142 I CB -0.097 37.397 38.000 -0.844 0.000 1.071 142 I HN -0.055 nan 8.210 nan 0.000 0.419 143 A N 0.538 123.040 122.820 -0.530 0.000 1.969 143 A HA -0.086 -6.937 4.320 -18.618 0.000 0.218 143 A C 2.497 179.973 177.584 -0.181 0.000 1.169 143 A CA 1.556 53.369 52.037 -0.372 0.000 0.635 143 A CB -0.582 18.274 19.000 -0.241 0.000 0.810 143 A HN 0.428 nan 8.150 nan 0.000 0.445 144 A N -0.171 122.555 122.820 -0.156 0.000 1.898 144 A HA -0.104 -6.955 4.320 -18.618 0.000 0.216 144 A C 2.092 179.657 177.584 -0.031 0.000 1.181 144 A CA 1.627 53.621 52.037 -0.072 0.000 0.620 144 A CB -0.304 18.661 19.000 -0.059 0.000 0.819 144 A HN 0.313 nan 8.150 nan 0.000 0.442 145 K N -0.867 119.500 120.400 -0.054 0.000 2.097 145 K HA -0.099 -6.950 4.320 -18.618 0.000 0.205 145 K C 1.869 178.560 176.600 0.153 0.000 1.050 145 K CA 1.100 57.402 56.287 0.026 0.000 0.938 145 K CB -0.622 31.880 32.500 0.003 0.000 0.718 145 K HN 0.576 nan 8.250 nan 0.000 0.442 146 Y N 1.817 122.099 120.300 -0.031 0.000 2.036 146 Y HA -0.205 -6.832 4.550 -18.629 0.000 0.273 146 Y C 2.328 178.217 175.900 -0.018 0.000 1.135 146 Y CA 1.100 59.189 58.100 -0.018 0.000 1.106 146 Y CB -0.909 37.447 38.460 -0.173 0.000 0.976 146 Y HN 0.049 nan 8.280 nan 0.000 0.483 147 K N 0.103 120.579 120.400 0.127 0.000 2.059 147 K HA -0.269 -7.120 4.320 -18.618 0.000 0.212 147 K C 1.991 178.622 176.600 0.051 0.000 1.050 147 K CA 1.929 58.246 56.287 0.050 0.000 0.927 147 K CB -0.359 32.147 32.500 0.010 0.000 0.714 147 K HN 0.345 nan 8.250 nan 0.000 0.447 148 E N 0.400 120.632 120.200 0.052 0.000 2.396 148 E HA -0.179 -7.000 4.350 -18.618 0.000 0.200 148 E C 0.416 177.048 176.600 0.053 0.000 1.023 148 E CA 0.742 57.167 56.400 0.043 0.000 0.857 148 E CB 0.230 29.952 29.700 0.037 0.000 0.775 148 E HN 0.112 nan 8.360 nan 0.000 0.525 149 L N -0.944 120.327 121.223 0.080 0.000 3.014 149 L HA 0.338 -6.493 4.340 -18.618 0.000 0.263 149 L C 1.187 178.097 176.870 0.067 0.000 1.207 149 L CA 0.716 55.601 54.840 0.074 0.000 1.017 149 L CB 1.073 43.192 42.059 0.100 0.000 1.360 149 L HN 0.204 nan 8.230 nan 0.000 0.560 150 G N -0.821 108.017 108.800 0.063 0.000 2.304 150 G HA2 -0.402 -7.613 3.960 -18.618 0.000 0.252 150 G HA3 -0.402 -7.612 3.960 -18.618 0.000 0.252 150 G C 0.506 175.462 174.900 0.093 0.000 1.014 150 G CA 0.369 45.502 45.100 0.054 0.000 0.619 150 G HN 0.368 nan 8.290 nan 0.000 0.525 151 Y N 2.148 122.405 120.300 -0.073 0.000 2.442 151 Y HA 0.451 -6.175 4.550 -18.627 0.000 0.330 151 Y C 0.386 176.226 175.900 -0.099 0.000 1.129 151 Y CA -0.553 57.456 58.100 -0.150 0.000 1.365 151 Y CB 0.594 38.856 38.460 -0.330 0.000 1.233 151 Y HN 0.138 nan 8.280 nan 0.000 0.529 152 Q N 6.323 126.075 119.800 -0.079 0.000 2.923 152 Q HA 0.221 -6.610 4.340 -18.618 0.000 0.363 152 Q C 0.476 176.152 176.000 -0.539 0.000 1.159 152 Q CA -0.196 55.458 55.803 -0.250 0.000 1.073 152 Q CB 0.700 29.398 28.738 -0.065 0.000 1.364 152 Q HN 0.957 nan 8.270 nan 0.000 0.466 153 G N 0.000 108.036 108.800 -1.274 0.000 5.446 153 G HA2 0.000 -7.211 3.960 -18.618 0.000 0.244 153 G HA3 0.000 -7.211 3.960 -18.618 0.000 0.244 153 G CA 0.000 44.475 45.100 -1.042 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925