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 3ee4_1_A DATA FIRST_RESID 2 DATA SEQUENCE TRTRSGSLAA GGLNWASLPL KLFAGGNAKF WHPADIDFTR DRADWEKLSD DATA SEQUENCE DERDYATRLC TQFIAGEEAV TEDIQPFMSA MRAEGRLADE MYLTQFAFEE DATA SEQUENCE AKHTQVFRMW LDAVGISEDL HRYLDDLPAY RQIFYAELPE CLNALSADPS DATA SEQUENCE PAAQVRASVT YNHIVEGMLA LTGYYAWHKI CVERAILPGM QELVRRIGDD DATA SEQUENCE ERRHMAWGTF TCRRHVAADD ANWTVFETRM NELIPLALRL IEEGFALYGD DATA SEQUENCE QPPFDLSKDD FLQYSTDKGM RRFGTISNAR GRPVAEIDV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 R N 0.361 120.862 120.500 0.002 0.000 2.428 3 R HA 0.676 5.011 4.340 -0.009 0.000 0.294 3 R C 0.788 177.089 176.300 0.001 0.000 1.000 3 R CA 0.059 56.160 56.100 0.002 0.000 0.960 3 R CB 1.500 31.800 30.300 0.001 0.000 1.076 3 R HN 0.201 nan 8.270 nan 0.000 0.475 4 T N 2.511 117.066 114.554 0.002 0.000 3.010 4 T HA 0.192 4.536 4.350 -0.009 0.000 0.252 4 T C -0.160 174.540 174.700 0.000 0.000 0.963 4 T CA -0.077 62.024 62.100 0.001 0.000 0.952 4 T CB 0.251 69.121 68.868 0.002 0.000 1.182 4 T HN 0.754 nan 8.240 nan 0.000 0.495 5 R N -0.231 120.269 120.500 -0.000 0.000 2.831 5 R HA 0.819 5.154 4.340 -0.009 0.000 0.266 5 R C -1.621 174.676 176.300 -0.004 0.000 1.051 5 R CA -0.818 55.281 56.100 -0.003 0.000 0.943 5 R CB 1.443 31.742 30.300 -0.003 0.000 1.228 5 R HN -0.012 nan 8.270 nan 0.000 0.467 6 S N -0.277 115.419 115.700 -0.007 0.000 2.659 6 S HA 0.306 4.771 4.470 -0.009 0.000 0.312 6 S C 0.672 175.261 174.600 -0.018 0.000 1.114 6 S CA -0.452 57.742 58.200 -0.011 0.000 1.063 6 S CB 1.715 64.909 63.200 -0.010 0.000 0.996 6 S HN 0.855 nan 8.310 nan 0.000 0.478 7 G N 2.157 110.943 108.800 -0.023 0.000 2.450 7 G HA2 -0.231 3.723 3.960 -0.009 0.000 0.220 7 G HA3 -0.231 3.723 3.960 -0.009 0.000 0.220 7 G C 1.485 176.355 174.900 -0.051 0.000 1.130 7 G CA 1.301 46.380 45.100 -0.036 0.000 0.760 7 G HN 0.779 nan 8.290 nan 0.000 0.557 8 S N -0.070 115.604 115.700 -0.044 0.000 2.515 8 S HA 0.171 4.636 4.470 -0.009 0.000 0.231 8 S C 1.937 176.518 174.600 -0.032 0.000 0.987 8 S CA 0.400 58.572 58.200 -0.046 0.000 0.936 8 S CB -0.119 63.064 63.200 -0.029 0.000 0.766 8 S HN 0.298 nan 8.310 nan 0.000 0.528 9 L N 0.969 122.178 121.223 -0.025 0.000 2.607 9 L HA 0.422 4.756 4.340 -0.009 0.000 0.228 9 L C 1.302 178.161 176.870 -0.019 0.000 1.123 9 L CA -0.149 54.682 54.840 -0.015 0.000 0.890 9 L CB -0.543 41.510 42.059 -0.009 0.000 1.103 9 L HN 0.307 nan 8.230 nan 0.000 0.468 10 A N 1.153 123.955 122.820 -0.030 0.000 2.520 10 A HA 0.429 4.744 4.320 -0.009 0.000 0.235 10 A C 0.864 178.431 177.584 -0.028 0.000 1.065 10 A CA 0.126 52.145 52.037 -0.030 0.000 0.764 10 A CB 0.139 19.114 19.000 -0.041 0.000 1.002 10 A HN 0.289 nan 8.150 nan 0.000 0.502 11 A N 1.143 123.951 122.820 -0.020 0.000 2.580 11 A HA 0.450 4.765 4.320 -0.009 0.000 0.244 11 A C 1.733 179.303 177.584 -0.024 0.000 1.045 11 A CA 0.998 53.026 52.037 -0.015 0.000 0.761 11 A CB -0.950 18.044 19.000 -0.010 0.000 0.962 11 A HN 2.802 nan 8.150 nan 0.000 0.512 12 G N 1.422 110.212 108.800 -0.018 0.000 2.179 12 G HA2 0.145 4.099 3.960 -0.009 0.000 0.260 12 G HA3 0.145 4.099 3.960 -0.009 0.000 0.260 12 G C 1.760 176.628 174.900 -0.053 0.000 0.977 12 G CA 0.791 45.877 45.100 -0.024 0.000 0.641 12 G HN 3.095 nan 8.290 nan 0.000 0.533 13 G N -0.701 108.061 108.800 -0.063 0.000 2.552 13 G HA2 -0.104 3.851 3.960 -0.009 0.000 0.265 13 G HA3 -0.104 3.851 3.960 -0.009 0.000 0.265 13 G C 0.115 174.882 174.900 -0.221 0.000 1.234 13 G CA 0.056 45.092 45.100 -0.107 0.000 0.944 13 G HN 1.299 nan 8.290 nan 0.000 0.568 14 L N 0.878 121.854 121.223 -0.412 0.000 2.357 14 L HA 0.406 4.741 4.340 -0.009 0.000 0.273 14 L C 0.492 176.884 176.870 -0.797 0.000 1.080 14 L CA -0.853 53.610 54.840 -0.628 0.000 0.803 14 L CB 1.328 42.828 42.059 -0.932 0.000 1.174 14 L HN 0.617 nan 8.230 nan 0.000 0.443 15 N N 1.378 119.766 118.700 -0.521 0.000 2.469 15 N HA 0.067 4.801 4.740 -0.009 0.000 0.239 15 N C 0.255 175.597 175.510 -0.281 0.000 1.053 15 N CA -0.147 52.696 53.050 -0.346 0.000 0.937 15 N CB 0.440 38.832 38.487 -0.158 0.000 1.163 15 N HN 0.442 nan 8.380 nan 0.000 0.509 16 W N 2.488 123.788 121.300 -0.000 0.000 2.525 16 W HA 0.048 4.705 4.660 -0.005 0.000 0.259 16 W C 1.841 178.359 176.519 -0.001 0.000 1.253 16 W CA 0.166 57.514 57.345 0.005 0.000 1.262 16 W CB 0.195 29.663 29.460 0.014 0.000 1.122 16 W HN 0.662 nan 8.180 nan 0.000 0.607 17 A N 0.234 123.144 122.820 0.148 0.000 2.218 17 A HA 0.049 4.364 4.320 -0.009 0.000 0.209 17 A C 1.340 178.930 177.584 0.011 0.000 1.168 17 A CA 0.516 52.600 52.037 0.079 0.000 0.804 17 A CB -0.825 18.211 19.000 0.059 0.000 0.834 17 A HN 0.071 nan 8.150 nan 0.000 0.482 18 S N -0.030 115.658 115.700 -0.020 0.000 2.576 18 S HA 0.276 4.741 4.470 -0.009 0.000 0.276 18 S C 1.200 175.711 174.600 -0.149 0.000 1.339 18 S CA -0.381 57.769 58.200 -0.083 0.000 1.039 18 S CB 0.737 63.889 63.200 -0.081 0.000 0.902 18 S HN 0.332 nan 8.310 nan 0.000 0.516 19 L N 2.347 123.370 121.223 -0.333 0.000 1.997 19 L HA -0.042 4.293 4.340 -0.009 0.000 0.216 19 L C -0.700 175.953 176.870 -0.362 0.000 1.074 19 L CA 2.361 56.923 54.840 -0.462 0.000 0.763 19 L CB -2.289 39.206 42.059 -0.940 0.000 0.890 19 L HN 0.566 nan 8.230 nan 0.000 0.434 20 P HA -0.162 nan 4.420 nan 0.000 0.218 20 P C 2.225 179.542 177.300 0.027 0.000 1.149 20 P CA 1.383 64.418 63.100 -0.108 0.000 0.817 20 P CB -0.035 31.745 31.700 0.133 0.000 0.785 21 L N -0.733 120.516 121.223 0.043 0.000 2.156 21 L HA -0.056 4.279 4.340 -0.009 0.000 0.208 21 L C 2.588 179.598 176.870 0.233 0.000 1.095 21 L CA 1.288 56.232 54.840 0.175 0.000 0.770 21 L CB -0.655 41.499 42.059 0.158 0.000 0.914 21 L HN -0.048 nan 8.230 nan 0.000 0.439 22 K N 0.295 120.758 120.400 0.105 0.000 2.057 22 K HA -0.122 4.193 4.320 -0.009 0.000 0.206 22 K C 2.106 178.759 176.600 0.089 0.000 1.050 22 K CA 1.109 57.450 56.287 0.090 0.000 0.935 22 K CB -0.149 32.362 32.500 0.018 0.000 0.715 22 K HN 0.245 nan 8.250 nan 0.000 0.439 23 L N -0.059 121.169 121.223 0.009 0.000 2.046 23 L HA -0.190 4.145 4.340 -0.009 0.000 0.208 23 L C 2.394 179.429 176.870 0.275 0.000 1.077 23 L CA 1.136 55.972 54.840 -0.006 0.000 0.747 23 L CB -0.460 41.329 42.059 -0.450 0.000 0.896 23 L HN 0.103 nan 8.230 nan 0.000 0.432 24 F N 0.872 120.976 119.950 0.257 0.000 2.095 24 F HA -0.268 4.255 4.527 -0.006 0.000 0.298 24 F C 2.488 178.412 175.800 0.207 0.000 1.104 24 F CA 1.487 59.695 58.000 0.347 0.000 1.232 24 F CB -0.215 38.979 39.000 0.322 0.000 0.987 24 F HN 0.002 nan 8.300 nan 0.000 0.475 25 A N 0.085 123.104 122.820 0.331 0.000 1.933 25 A HA -0.053 4.262 4.320 -0.009 0.000 0.218 25 A C 2.472 180.107 177.584 0.084 0.000 1.175 25 A CA 1.616 53.754 52.037 0.169 0.000 0.628 25 A CB -1.795 17.296 19.000 0.152 0.000 0.814 25 A HN 0.510 nan 8.150 nan 0.000 0.444 26 G N -0.481 108.381 108.800 0.105 0.000 2.418 26 G HA2 -0.003 3.952 3.960 -0.009 0.000 0.217 26 G HA3 -0.003 3.952 3.960 -0.009 0.000 0.217 26 G C 1.526 176.476 174.900 0.082 0.000 1.158 26 G CA 1.236 46.386 45.100 0.082 0.000 0.771 26 G HN 0.711 nan 8.290 nan 0.000 0.545 27 G N 0.726 109.582 108.800 0.094 0.000 2.432 27 G HA2 -0.204 3.751 3.960 -0.009 0.000 0.219 27 G HA3 -0.204 3.751 3.960 -0.009 0.000 0.219 27 G C 1.747 176.670 174.900 0.039 0.000 1.135 27 G CA 1.035 46.181 45.100 0.078 0.000 0.767 27 G HN 0.386 nan 8.290 nan 0.000 0.550 28 N N 1.274 119.942 118.700 -0.053 0.000 2.171 28 N HA -0.028 4.707 4.740 -0.009 0.000 0.184 28 N C 2.493 178.025 175.510 0.036 0.000 1.021 28 N CA 1.237 54.250 53.050 -0.061 0.000 0.854 28 N CB -0.564 37.842 38.487 -0.135 0.000 0.994 28 N HN 0.285 nan 8.380 nan 0.000 0.426 29 A N 0.951 123.797 122.820 0.043 0.000 1.972 29 A HA -0.059 4.256 4.320 -0.009 0.000 0.219 29 A C 1.703 179.347 177.584 0.100 0.000 1.169 29 A CA 1.302 53.375 52.037 0.059 0.000 0.635 29 A CB -0.136 18.890 19.000 0.044 0.000 0.810 29 A HN 0.215 nan 8.150 nan 0.000 0.446 30 K N -1.312 119.158 120.400 0.117 0.000 2.440 30 K HA 0.219 4.534 4.320 -0.009 0.000 0.206 30 K C -0.423 176.294 176.600 0.194 0.000 1.025 30 K CA -0.573 55.798 56.287 0.140 0.000 1.135 30 K CB 0.041 32.608 32.500 0.113 0.000 0.856 30 K HN 0.417 nan 8.250 nan 0.000 0.502 31 F N 3.309 123.275 119.950 0.027 0.000 2.608 31 F HA -0.056 4.462 4.527 -0.014 0.000 0.380 31 F C 0.108 175.907 175.800 -0.002 0.000 1.083 31 F CA -0.131 57.827 58.000 -0.072 0.000 1.266 31 F CB 0.403 39.323 39.000 -0.134 0.000 1.076 31 F HN 0.081 nan 8.300 nan 0.000 0.574 32 W N 5.624 126.441 121.300 -0.804 0.000 2.761 32 W HA 0.422 5.073 4.660 -0.015 0.000 0.340 32 W C -1.643 174.389 176.519 -0.811 0.000 1.072 32 W CA -1.019 56.014 57.345 -0.521 0.000 1.215 32 W CB 0.139 29.423 29.460 -0.293 0.000 1.420 32 W HN 0.503 nan 8.180 nan 0.000 0.519 33 H N 2.778 121.804 119.070 -0.073 0.000 2.552 33 H HA 0.235 4.789 4.556 -0.003 0.000 0.311 33 H C -1.675 173.730 175.328 0.129 0.000 1.071 33 H CA -1.470 54.553 56.048 -0.041 0.000 1.307 33 H CB 1.497 31.318 29.762 0.098 0.000 1.416 33 H HN 0.049 nan 8.280 nan 0.000 0.464 34 P HA -0.182 nan 4.420 nan 0.000 0.218 34 P C 1.061 178.490 177.300 0.216 0.000 1.148 34 P CA 1.427 64.684 63.100 0.263 0.000 0.822 34 P CB 0.284 32.075 31.700 0.152 0.000 0.784 35 A N -0.709 122.224 122.820 0.188 0.000 2.168 35 A HA -0.110 4.205 4.320 -0.009 0.000 0.215 35 A C 1.640 179.271 177.584 0.078 0.000 1.152 35 A CA 1.276 53.394 52.037 0.136 0.000 0.716 35 A CB -0.899 18.174 19.000 0.122 0.000 0.794 35 A HN 0.050 nan 8.150 nan 0.000 0.465 36 D N -0.347 120.106 120.400 0.088 0.000 2.323 36 D HA 0.121 4.756 4.640 -0.009 0.000 0.209 36 D C 0.357 176.606 176.300 -0.084 0.000 0.973 36 D CA 0.309 54.317 54.000 0.012 0.000 0.874 36 D CB 0.026 40.856 40.800 0.049 0.000 0.930 36 D HN 0.440 nan 8.370 nan 0.000 0.521 37 I N 1.481 121.962 120.570 -0.148 0.000 2.416 37 I HA -0.002 4.163 4.170 -0.009 0.000 0.288 37 I C 0.376 176.182 176.117 -0.518 0.000 1.051 37 I CA -0.466 60.585 61.300 -0.414 0.000 1.375 37 I CB 0.776 38.396 38.000 -0.634 0.000 1.407 37 I HN -0.261 nan 8.210 nan 0.000 0.516 38 D N 6.203 126.349 120.400 -0.423 0.000 2.336 38 D HA 0.123 4.758 4.640 -0.009 0.000 0.249 38 D C 0.108 176.190 176.300 -0.363 0.000 1.213 38 D CA 0.119 53.945 54.000 -0.290 0.000 0.870 38 D CB 0.522 41.224 40.800 -0.162 0.000 1.076 38 D HN 0.257 nan 8.370 nan 0.000 0.483 39 F N 1.006 120.941 119.950 -0.026 0.000 2.695 39 F HA 0.048 4.572 4.527 -0.005 0.000 0.303 39 F C 2.441 178.215 175.800 -0.043 0.000 1.091 39 F CA 0.166 58.150 58.000 -0.026 0.000 1.300 39 F CB -0.034 38.940 39.000 -0.043 0.000 1.071 39 F HN 0.410 nan 8.300 nan 0.000 0.578 40 T N -2.356 112.258 114.554 0.100 0.000 3.163 40 T HA -0.103 4.242 4.350 -0.009 0.000 0.260 40 T C 1.842 176.566 174.700 0.041 0.000 1.156 40 T CA 0.794 62.928 62.100 0.056 0.000 1.072 40 T CB -0.251 68.634 68.868 0.028 0.000 0.937 40 T HN 0.379 nan 8.240 nan 0.000 0.528 41 R N -0.074 120.457 120.500 0.051 0.000 2.373 41 R HA 0.194 4.529 4.340 -0.009 0.000 0.221 41 R C 0.929 177.279 176.300 0.084 0.000 0.893 41 R CA 0.253 56.383 56.100 0.050 0.000 1.049 41 R CB 0.226 30.544 30.300 0.029 0.000 1.119 41 R HN 0.172 nan 8.270 nan 0.000 0.535 42 D N 0.825 121.292 120.400 0.112 0.000 2.178 42 D HA -0.112 4.523 4.640 -0.009 0.000 0.202 42 D C 1.689 178.070 176.300 0.134 0.000 0.974 42 D CA 0.875 54.975 54.000 0.165 0.000 0.841 42 D CB -0.009 40.942 40.800 0.252 0.000 0.953 42 D HN 0.168 nan 8.370 nan 0.000 0.478 43 R N 0.476 120.999 120.500 0.038 0.000 2.096 43 R HA -0.095 4.240 4.340 -0.009 0.000 0.235 43 R C 2.010 178.402 176.300 0.153 0.000 1.127 43 R CA 1.357 57.491 56.100 0.055 0.000 0.968 43 R CB -0.120 30.170 30.300 -0.016 0.000 0.861 43 R HN 0.139 nan 8.270 nan 0.000 0.440 44 A N 1.066 123.952 122.820 0.110 0.000 1.902 44 A HA -0.186 4.129 4.320 -0.009 0.000 0.217 44 A C 1.616 179.279 177.584 0.132 0.000 1.181 44 A CA 1.888 53.985 52.037 0.101 0.000 0.623 44 A CB -0.470 18.571 19.000 0.068 0.000 0.818 44 A HN 0.358 nan 8.150 nan 0.000 0.443 45 D N -1.315 119.185 120.400 0.167 0.000 2.117 45 D HA -0.162 4.473 4.640 -0.009 0.000 0.198 45 D C 1.702 178.151 176.300 0.249 0.000 0.982 45 D CA 0.837 54.951 54.000 0.189 0.000 0.828 45 D CB -0.508 40.419 40.800 0.212 0.000 0.967 45 D HN 0.730 nan 8.370 nan 0.000 0.464 46 W N 1.923 123.283 121.300 0.099 0.000 2.338 46 W HA -0.198 4.457 4.660 -0.008 0.000 0.304 46 W C 1.500 178.066 176.519 0.077 0.000 1.212 46 W CA 1.259 58.670 57.345 0.110 0.000 1.264 46 W CB 0.084 29.573 29.460 0.049 0.000 1.142 46 W HN 0.086 nan 8.180 nan 0.000 0.512 47 E N -0.082 120.213 120.200 0.157 0.000 2.274 47 E HA -0.163 4.182 4.350 -0.009 0.000 0.194 47 E C 1.869 178.458 176.600 -0.019 0.000 0.996 47 E CA 0.827 57.248 56.400 0.036 0.000 0.840 47 E CB -0.077 29.673 29.700 0.084 0.000 0.772 47 E HN 0.241 nan 8.360 nan 0.000 0.491 48 K N 0.176 120.583 120.400 0.010 0.000 2.418 48 K HA 0.077 4.392 4.320 -0.009 0.000 0.195 48 K C 0.587 177.162 176.600 -0.041 0.000 1.035 48 K CA 0.033 56.318 56.287 -0.003 0.000 1.003 48 K CB 0.248 32.765 32.500 0.029 0.000 0.793 48 K HN 0.015 nan 8.250 nan 0.000 0.494 49 L N 1.088 122.259 121.223 -0.087 0.000 2.476 49 L HA 0.027 4.362 4.340 -0.009 0.000 0.255 49 L C 0.912 177.681 176.870 -0.168 0.000 1.218 49 L CA -0.457 54.305 54.840 -0.129 0.000 0.819 49 L CB 0.458 42.404 42.059 -0.189 0.000 1.119 49 L HN 0.106 nan 8.230 nan 0.000 0.485 50 S N -1.248 114.344 115.700 -0.181 0.000 2.624 50 S HA 0.088 4.553 4.470 -0.009 0.000 0.263 50 S C 0.533 175.030 174.600 -0.172 0.000 1.287 50 S CA -0.741 57.363 58.200 -0.160 0.000 0.990 50 S CB 1.079 64.182 63.200 -0.161 0.000 0.950 50 S HN 0.564 nan 8.310 nan 0.000 0.561 51 D N 0.755 121.086 120.400 -0.114 0.000 2.104 51 D HA -0.121 4.514 4.640 -0.009 0.000 0.194 51 D C 1.433 177.702 176.300 -0.052 0.000 0.994 51 D CA 1.623 55.577 54.000 -0.078 0.000 0.830 51 D CB -0.501 40.279 40.800 -0.032 0.000 0.959 51 D HN 0.756 nan 8.370 nan 0.000 0.452 52 D N 0.478 120.845 120.400 -0.053 0.000 2.117 52 D HA -0.127 4.508 4.640 -0.009 0.000 0.197 52 D C 1.852 178.119 176.300 -0.054 0.000 0.987 52 D CA 0.971 54.969 54.000 -0.003 0.000 0.829 52 D CB 0.048 40.833 40.800 -0.025 0.000 0.961 52 D HN 0.241 nan 8.370 nan 0.000 0.460 53 E N -0.394 119.674 120.200 -0.219 0.000 2.077 53 E HA -0.121 4.224 4.350 -0.009 0.000 0.193 53 E C 2.377 178.974 176.600 -0.006 0.000 0.989 53 E CA 0.630 56.834 56.400 -0.327 0.000 0.800 53 E CB 0.067 29.445 29.700 -0.538 0.000 0.746 53 E HN 0.218 nan 8.360 nan 0.000 0.452 54 R N 0.544 120.928 120.500 -0.194 0.000 2.096 54 R HA -0.152 4.183 4.340 -0.009 0.000 0.235 54 R C 2.031 178.382 176.300 0.086 0.000 1.127 54 R CA 1.567 57.461 56.100 -0.344 0.000 0.968 54 R CB -0.214 29.740 30.300 -0.577 0.000 0.861 54 R HN 0.162 nan 8.270 nan 0.000 0.440 55 D N -0.241 120.236 120.400 0.128 0.000 2.084 55 D HA -0.223 4.412 4.640 -0.009 0.000 0.194 55 D C 1.742 178.187 176.300 0.241 0.000 0.990 55 D CA 1.165 55.319 54.000 0.256 0.000 0.826 55 D CB -0.100 40.887 40.800 0.312 0.000 0.971 55 D HN 0.188 nan 8.370 nan 0.000 0.453 56 Y N 0.544 120.891 120.300 0.079 0.000 2.145 56 Y HA -0.169 4.376 4.550 -0.009 0.000 0.286 56 Y C 2.135 177.989 175.900 -0.076 0.000 1.145 56 Y CA 2.030 60.044 58.100 -0.145 0.000 1.148 56 Y CB -0.463 37.751 38.460 -0.410 0.000 0.981 56 Y HN 0.056 nan 8.280 nan 0.000 0.507 57 A N -1.132 121.846 122.820 0.263 0.000 1.969 57 A HA -0.128 4.187 4.320 -0.009 0.000 0.218 57 A C 2.167 179.917 177.584 0.276 0.000 1.169 57 A CA 1.965 54.160 52.037 0.264 0.000 0.635 57 A CB -1.142 18.273 19.000 0.691 0.000 0.810 57 A HN 0.501 nan 8.150 nan 0.000 0.445 58 T N -0.778 113.937 114.554 0.268 0.000 2.777 58 T HA -0.118 4.227 4.350 -0.009 0.000 0.266 58 T C 2.067 176.540 174.700 -0.378 0.000 1.040 58 T CA 1.430 63.539 62.100 0.014 0.000 1.141 58 T CB -0.190 68.597 68.868 -0.134 0.000 0.868 58 T HN 0.568 nan 8.240 nan 0.000 0.444 59 R N 0.337 120.565 120.500 -0.454 0.000 2.092 59 R HA -0.011 4.324 4.340 -0.009 0.000 0.231 59 R C 2.351 178.423 176.300 -0.380 0.000 1.119 59 R CA 0.932 56.784 56.100 -0.413 0.000 0.970 59 R CB -0.382 29.817 30.300 -0.170 0.000 0.864 59 R HN 0.265 nan 8.270 nan 0.000 0.440 60 L N 0.456 121.414 121.223 -0.441 0.000 2.056 60 L HA -0.160 4.175 4.340 -0.009 0.000 0.207 60 L C 2.312 179.133 176.870 -0.083 0.000 1.078 60 L CA 1.652 56.246 54.840 -0.411 0.000 0.749 60 L CB -0.894 40.737 42.059 -0.714 0.000 0.901 60 L HN 0.297 nan 8.230 nan 0.000 0.433 61 C N -0.803 118.530 119.300 0.055 0.000 2.425 61 C HA -0.162 4.293 4.460 -0.009 0.000 0.277 61 C C 2.720 177.659 174.990 -0.085 0.000 1.280 61 C CA 1.579 60.681 59.018 0.140 0.000 1.744 61 C CB -1.061 26.846 27.740 0.279 0.000 1.989 61 C HN 0.682 nan 8.230 nan 0.000 0.491 62 T N 0.171 114.628 114.554 -0.161 0.000 2.708 62 T HA -0.201 4.144 4.350 -0.009 0.000 0.266 62 T C 1.780 176.296 174.700 -0.307 0.000 1.037 62 T CA 1.676 63.646 62.100 -0.217 0.000 1.146 62 T CB -0.338 68.388 68.868 -0.235 0.000 0.865 62 T HN 0.672 nan 8.240 nan 0.000 0.435 63 Q N -0.272 119.286 119.800 -0.404 0.000 2.096 63 Q HA -0.082 4.253 4.340 -0.009 0.000 0.204 63 Q C 2.043 177.819 176.000 -0.373 0.000 0.982 63 Q CA 1.458 56.923 55.803 -0.562 0.000 0.850 63 Q CB -0.332 28.107 28.738 -0.498 0.000 0.901 63 Q HN 0.482 nan 8.270 nan 0.000 0.422 64 F N 0.379 120.118 119.950 -0.351 0.000 2.051 64 F HA -0.225 4.298 4.527 -0.007 0.000 0.296 64 F C 2.234 177.772 175.800 -0.437 0.000 1.122 64 F CA 1.280 59.012 58.000 -0.447 0.000 1.201 64 F CB -0.129 38.364 39.000 -0.845 0.000 0.978 64 F HN 0.061 nan 8.300 nan 0.000 0.472 65 I N -0.504 119.909 120.570 -0.262 0.000 2.252 65 I HA -0.246 3.919 4.170 -0.009 0.000 0.245 65 I C 2.404 178.524 176.117 0.005 0.000 1.102 65 I CA 1.273 62.524 61.300 -0.082 0.000 1.385 65 I CB -0.292 37.699 38.000 -0.014 0.000 1.064 65 I HN 0.124 nan 8.210 nan 0.000 0.414 66 A N 0.425 123.214 122.820 -0.051 0.000 1.972 66 A HA -0.135 4.180 4.320 -0.009 0.000 0.219 66 A C 2.270 179.848 177.584 -0.010 0.000 1.169 66 A CA 1.708 53.759 52.037 0.024 0.000 0.635 66 A CB -1.333 17.705 19.000 0.062 0.000 0.810 66 A HN 0.536 nan 8.150 nan 0.000 0.446 67 G N -0.554 108.132 108.800 -0.191 0.000 2.396 67 G HA2 -0.102 3.853 3.960 -0.009 0.000 0.214 67 G HA3 -0.102 3.853 3.960 -0.009 0.000 0.214 67 G C 1.350 176.288 174.900 0.064 0.000 1.166 67 G CA 0.766 45.644 45.100 -0.370 0.000 0.793 67 G HN 0.475 nan 8.290 nan 0.000 0.533 68 E N 0.770 121.071 120.200 0.169 0.000 2.058 68 E HA -0.184 4.161 4.350 -0.009 0.000 0.194 68 E C 2.202 178.954 176.600 0.253 0.000 0.997 68 E CA 1.294 57.881 56.400 0.312 0.000 0.801 68 E CB -0.448 29.505 29.700 0.421 0.000 0.746 68 E HN 0.715 nan 8.360 nan 0.000 0.450 69 E N 0.867 121.183 120.200 0.194 0.000 2.058 69 E HA -0.199 4.146 4.350 -0.009 0.000 0.194 69 E C 2.062 178.768 176.600 0.178 0.000 0.997 69 E CA 1.256 57.757 56.400 0.168 0.000 0.801 69 E CB -0.083 29.700 29.700 0.139 0.000 0.746 69 E HN 0.179 nan 8.360 nan 0.000 0.450 70 A N 0.919 123.854 122.820 0.192 0.000 1.908 70 A HA -0.185 4.130 4.320 -0.009 0.000 0.218 70 A C 2.471 180.195 177.584 0.233 0.000 1.181 70 A CA 2.152 54.321 52.037 0.220 0.000 0.627 70 A CB -1.017 18.174 19.000 0.317 0.000 0.818 70 A HN 0.362 nan 8.150 nan 0.000 0.445 71 V N -2.874 117.203 119.914 0.270 0.000 2.453 71 V HA -0.144 3.971 4.120 -0.009 0.000 0.247 71 V C 2.180 178.517 176.094 0.406 0.000 1.048 71 V CA 2.499 65.061 62.300 0.436 0.000 1.049 71 V CB -1.911 30.273 31.823 0.602 0.000 0.672 71 V HN 0.409 nan 8.190 nan 0.000 0.457 72 T N 0.774 115.495 114.554 0.277 0.000 2.699 72 T HA -0.223 4.122 4.350 -0.009 0.000 0.268 72 T C 1.817 176.592 174.700 0.124 0.000 1.036 72 T CA 2.440 64.643 62.100 0.171 0.000 1.147 72 T CB -0.350 68.604 68.868 0.143 0.000 0.862 72 T HN 0.728 nan 8.240 nan 0.000 0.446 73 E N 0.572 120.856 120.200 0.140 0.000 2.051 73 E HA -0.075 4.270 4.350 -0.009 0.000 0.189 73 E C 1.698 178.361 176.600 0.106 0.000 0.979 73 E CA 0.894 57.355 56.400 0.101 0.000 0.803 73 E CB -0.038 29.717 29.700 0.092 0.000 0.761 73 E HN 0.369 nan 8.360 nan 0.000 0.451 74 D N 0.457 120.962 120.400 0.174 0.000 2.355 74 D HA -0.034 4.601 4.640 -0.009 0.000 0.218 74 D C 1.520 177.934 176.300 0.190 0.000 1.004 74 D CA 0.199 54.312 54.000 0.188 0.000 0.880 74 D CB 0.190 41.126 40.800 0.226 0.000 0.911 74 D HN 0.081 nan 8.370 nan 0.000 0.528 75 I N 1.131 121.759 120.570 0.096 0.000 2.761 75 I HA -0.162 4.003 4.170 -0.009 0.000 0.261 75 I C 1.954 178.004 176.117 -0.111 0.000 1.198 75 I CA 0.827 62.016 61.300 -0.184 0.000 1.482 75 I CB -0.062 37.574 38.000 -0.608 0.000 1.100 75 I HN -0.125 nan 8.210 nan 0.000 0.445 76 Q N 0.872 120.644 119.800 -0.046 0.000 2.061 76 Q HA -0.162 4.173 4.340 -0.009 0.000 0.204 76 Q C -0.265 175.728 176.000 -0.012 0.000 0.984 76 Q CA 1.842 57.623 55.803 -0.037 0.000 0.846 76 Q CB -2.290 26.440 28.738 -0.013 0.000 0.902 76 Q HN 0.402 nan 8.270 nan 0.000 0.421 77 P HA -0.140 nan 4.420 nan 0.000 0.220 77 P C 1.053 178.340 177.300 -0.022 0.000 1.144 77 P CA 1.015 64.098 63.100 -0.029 0.000 0.800 77 P CB -0.321 31.342 31.700 -0.061 0.000 0.772 78 F N -1.149 118.769 119.950 -0.054 0.000 2.234 78 F HA -0.117 4.406 4.527 -0.008 0.000 0.299 78 F C 2.287 178.073 175.800 -0.023 0.000 1.087 78 F CA 0.930 58.918 58.000 -0.020 0.000 1.340 78 F CB -0.323 38.628 39.000 -0.081 0.000 1.031 78 F HN -0.191 nan 8.300 nan 0.000 0.500 79 M N -1.276 118.399 119.600 0.125 0.000 2.117 79 M HA -0.236 4.239 4.480 -0.009 0.000 0.262 79 M C 2.481 178.828 176.300 0.078 0.000 1.065 79 M CA 1.687 57.020 55.300 0.055 0.000 1.114 79 M CB -0.625 31.963 32.600 -0.021 0.000 1.361 79 M HN 0.054 nan 8.290 nan 0.000 0.408 80 S N 0.380 116.114 115.700 0.057 0.000 2.368 80 S HA -0.123 4.342 4.470 -0.009 0.000 0.225 80 S C 2.006 176.644 174.600 0.062 0.000 1.030 80 S CA 1.430 59.655 58.200 0.041 0.000 0.999 80 S CB -0.182 63.025 63.200 0.012 0.000 0.844 80 S HN 0.494 nan 8.310 nan 0.000 0.459 81 A N 1.579 124.451 122.820 0.087 0.000 1.933 81 A HA -0.024 4.291 4.320 -0.009 0.000 0.218 81 A C 2.232 179.923 177.584 0.179 0.000 1.175 81 A CA 1.621 53.725 52.037 0.111 0.000 0.628 81 A CB -0.550 18.501 19.000 0.085 0.000 0.814 81 A HN 0.540 nan 8.150 nan 0.000 0.444 82 M N -0.931 118.807 119.600 0.230 0.000 2.175 82 M HA -0.047 4.427 4.480 -0.009 0.000 0.264 82 M C 2.167 178.548 176.300 0.136 0.000 1.063 82 M CA 1.523 56.958 55.300 0.224 0.000 1.119 82 M CB -1.168 31.574 32.600 0.236 0.000 1.377 82 M HN 0.582 nan 8.290 nan 0.000 0.415 83 R N 0.134 120.693 120.500 0.098 0.000 2.075 83 R HA -0.071 4.264 4.340 -0.009 0.000 0.232 83 R C 2.083 178.417 176.300 0.056 0.000 1.126 83 R CA 1.568 57.704 56.100 0.061 0.000 0.963 83 R CB -0.141 30.184 30.300 0.041 0.000 0.858 83 R HN 0.297 nan 8.270 nan 0.000 0.435 84 A N 0.571 123.427 122.820 0.061 0.000 1.972 84 A HA -0.154 4.161 4.320 -0.009 0.000 0.219 84 A C 1.843 179.462 177.584 0.058 0.000 1.169 84 A CA 1.379 53.446 52.037 0.049 0.000 0.635 84 A CB -0.349 18.674 19.000 0.039 0.000 0.810 84 A HN 0.494 nan 8.150 nan 0.000 0.446 85 E N -1.146 119.105 120.200 0.085 0.000 2.502 85 E HA 0.189 4.534 4.350 -0.009 0.000 0.194 85 E C 0.918 177.563 176.600 0.075 0.000 1.062 85 E CA 0.306 56.761 56.400 0.092 0.000 0.867 85 E CB -0.245 29.540 29.700 0.141 0.000 0.888 85 E HN 0.694 nan 8.360 nan 0.000 0.510 86 G N 2.096 110.934 108.800 0.063 0.000 2.295 86 G HA2 -0.318 3.637 3.960 -0.009 0.000 0.287 86 G HA3 -0.318 3.637 3.960 -0.009 0.000 0.287 86 G C -0.101 174.830 174.900 0.051 0.000 1.055 86 G CA 0.265 45.393 45.100 0.046 0.000 0.922 86 G HN 0.193 nan 8.290 nan 0.000 0.503 87 R N -0.410 120.135 120.500 0.075 0.000 2.396 87 R HA 0.384 4.719 4.340 -0.009 0.000 0.292 87 R C 1.389 177.733 176.300 0.074 0.000 1.240 87 R CA -0.807 55.346 56.100 0.088 0.000 1.270 87 R CB 0.678 31.066 30.300 0.148 0.000 1.108 87 R HN 0.219 nan 8.270 nan 0.000 0.573 88 L N 2.406 123.644 121.223 0.025 0.000 2.056 88 L HA -0.066 4.268 4.340 -0.009 0.000 0.207 88 L C 2.085 178.942 176.870 -0.021 0.000 1.078 88 L CA 2.072 56.907 54.840 -0.008 0.000 0.749 88 L CB -0.252 41.782 42.059 -0.042 0.000 0.901 88 L HN 0.596 nan 8.230 nan 0.000 0.433 89 A N -0.861 121.946 122.820 -0.022 0.000 1.902 89 A HA -0.232 4.083 4.320 -0.009 0.000 0.217 89 A C 2.070 179.697 177.584 0.071 0.000 1.181 89 A CA 1.969 53.987 52.037 -0.032 0.000 0.623 89 A CB -0.833 18.143 19.000 -0.040 0.000 0.818 89 A HN 0.582 nan 8.150 nan 0.000 0.443 90 D N -0.930 119.573 120.400 0.171 0.000 2.144 90 D HA -0.148 4.487 4.640 -0.009 0.000 0.200 90 D C 1.892 178.291 176.300 0.165 0.000 0.978 90 D CA 1.431 55.622 54.000 0.318 0.000 0.833 90 D CB -0.173 40.913 40.800 0.476 0.000 0.961 90 D HN 0.691 nan 8.370 nan 0.000 0.470 91 E N 0.321 120.578 120.200 0.095 0.000 2.058 91 E HA -0.174 4.171 4.350 -0.009 0.000 0.194 91 E C 2.276 178.855 176.600 -0.034 0.000 0.997 91 E CA 0.876 57.288 56.400 0.019 0.000 0.801 91 E CB 0.065 29.776 29.700 0.017 0.000 0.746 91 E HN 0.193 nan 8.360 nan 0.000 0.450 92 M N -0.522 119.040 119.600 -0.062 0.000 2.080 92 M HA -0.216 4.258 4.480 -0.009 0.000 0.260 92 M C 2.248 178.531 176.300 -0.028 0.000 1.068 92 M CA 1.611 56.813 55.300 -0.163 0.000 1.109 92 M CB -0.500 31.846 32.600 -0.424 0.000 1.342 92 M HN 0.235 nan 8.290 nan 0.000 0.405 93 Y N 1.265 121.549 120.300 -0.027 0.000 2.128 93 Y HA -0.223 4.321 4.550 -0.010 0.000 0.284 93 Y C 1.931 177.847 175.900 0.028 0.000 1.154 93 Y CA 1.683 59.862 58.100 0.132 0.000 1.149 93 Y CB -0.454 38.045 38.460 0.066 0.000 0.976 93 Y HN 0.096 nan 8.280 nan 0.000 0.505 94 L N -0.328 120.678 121.223 -0.361 0.000 2.191 94 L HA -0.213 4.121 4.340 -0.009 0.000 0.212 94 L C 2.563 179.246 176.870 -0.311 0.000 1.103 94 L CA 1.736 56.271 54.840 -0.509 0.000 0.769 94 L CB -1.015 40.740 42.059 -0.506 0.000 0.908 94 L HN 0.409 nan 8.230 nan 0.000 0.438 95 T N -3.239 111.229 114.554 -0.143 0.000 2.788 95 T HA -0.290 4.055 4.350 -0.009 0.000 0.268 95 T C 1.779 176.487 174.700 0.014 0.000 1.044 95 T CA 1.399 63.476 62.100 -0.039 0.000 1.139 95 T CB -0.220 68.664 68.868 0.026 0.000 0.867 95 T HN 0.383 nan 8.240 nan 0.000 0.454 96 Q N -0.316 119.485 119.800 0.001 0.000 2.079 96 Q HA -0.034 4.301 4.340 -0.009 0.000 0.200 96 Q C 2.073 178.046 176.000 -0.045 0.000 0.974 96 Q CA 1.134 56.941 55.803 0.006 0.000 0.840 96 Q CB -0.338 28.347 28.738 -0.088 0.000 0.898 96 Q HN 0.707 nan 8.270 nan 0.000 0.430 97 F N 0.575 120.211 119.950 -0.524 0.000 2.065 97 F HA -0.302 4.221 4.527 -0.008 0.000 0.298 97 F C 2.126 177.685 175.800 -0.400 0.000 1.112 97 F CA 1.247 58.884 58.000 -0.605 0.000 1.212 97 F CB -0.153 38.327 39.000 -0.867 0.000 0.975 97 F HN 0.236 nan 8.300 nan 0.000 0.476 98 A N 0.208 123.028 122.820 -0.001 0.000 1.902 98 A HA -0.258 4.057 4.320 -0.009 0.000 0.217 98 A C 1.955 179.577 177.584 0.063 0.000 1.181 98 A CA 1.587 53.618 52.037 -0.010 0.000 0.623 98 A CB -1.513 17.444 19.000 -0.071 0.000 0.818 98 A HN 0.615 nan 8.150 nan 0.000 0.443 99 F N 1.212 121.128 119.950 -0.057 0.000 2.134 99 F HA -0.143 4.377 4.527 -0.011 0.000 0.299 99 F C 2.038 177.781 175.800 -0.095 0.000 1.097 99 F CA 2.082 60.047 58.000 -0.058 0.000 1.264 99 F CB -0.574 38.393 39.000 -0.056 0.000 1.001 99 F HN 0.392 nan 8.300 nan 0.000 0.479 100 E N -0.143 119.809 120.200 -0.413 0.000 2.077 100 E HA -0.201 4.144 4.350 -0.009 0.000 0.193 100 E C 2.073 178.254 176.600 -0.699 0.000 0.989 100 E CA 1.340 57.379 56.400 -0.601 0.000 0.800 100 E CB -0.198 29.381 29.700 -0.203 0.000 0.746 100 E HN 0.455 nan 8.360 nan 0.000 0.452 101 E N 0.466 120.483 120.200 -0.305 0.000 2.106 101 E HA -0.145 4.200 4.350 -0.009 0.000 0.192 101 E C 2.058 178.636 176.600 -0.036 0.000 0.984 101 E CA 0.904 57.236 56.400 -0.114 0.000 0.806 101 E CB -0.223 29.586 29.700 0.181 0.000 0.750 101 E HN 0.242 nan 8.360 nan 0.000 0.458 102 A N 1.626 124.407 122.820 -0.064 0.000 1.902 102 A HA -0.221 4.094 4.320 -0.009 0.000 0.217 102 A C 2.171 179.723 177.584 -0.054 0.000 1.181 102 A CA 1.936 53.970 52.037 -0.005 0.000 0.623 102 A CB -0.399 18.632 19.000 0.051 0.000 0.818 102 A HN 0.161 nan 8.150 nan 0.000 0.443 103 K N -1.076 119.163 120.400 -0.269 0.000 2.148 103 K HA -0.142 4.173 4.320 -0.009 0.000 0.204 103 K C 1.760 178.368 176.600 0.013 0.000 1.050 103 K CA 1.359 57.475 56.287 -0.285 0.000 0.942 103 K CB -0.301 31.758 32.500 -0.735 0.000 0.724 103 K HN 0.788 nan 8.250 nan 0.000 0.446 104 H N -1.082 118.007 119.070 0.031 0.000 2.353 104 H HA -0.077 4.473 4.556 -0.010 0.000 0.300 104 H C 1.826 177.315 175.328 0.270 0.000 1.090 104 H CA 1.383 57.546 56.048 0.192 0.000 1.327 104 H CB 0.135 30.085 29.762 0.314 0.000 1.383 104 H HN 0.211 nan 8.280 nan 0.000 0.508 105 T N 0.662 115.430 114.554 0.357 0.000 2.684 105 T HA -0.245 4.100 4.350 -0.009 0.000 0.267 105 T C 1.965 176.809 174.700 0.241 0.000 1.036 105 T CA 1.439 63.725 62.100 0.309 0.000 1.148 105 T CB -0.287 68.706 68.868 0.208 0.000 0.863 105 T HN 0.408 nan 8.240 nan 0.000 0.436 106 Q N 0.242 120.137 119.800 0.159 0.000 2.045 106 Q HA -0.160 4.175 4.340 -0.009 0.000 0.206 106 Q C 2.413 178.485 176.000 0.119 0.000 0.991 106 Q CA 1.758 57.629 55.803 0.112 0.000 0.851 106 Q CB -0.438 28.340 28.738 0.066 0.000 0.911 106 Q HN 0.391 nan 8.270 nan 0.000 0.418 107 V N -0.036 119.961 119.914 0.138 0.000 2.453 107 V HA -0.177 3.938 4.120 -0.009 0.000 0.247 107 V C 1.846 177.950 176.094 0.017 0.000 1.048 107 V CA 1.407 63.777 62.300 0.116 0.000 1.049 107 V CB -0.472 31.461 31.823 0.184 0.000 0.672 107 V HN 0.383 nan 8.190 nan 0.000 0.457 108 F N 0.559 120.557 119.950 0.081 0.000 2.134 108 F HA -0.107 4.417 4.527 -0.006 0.000 0.299 108 F C 2.547 178.372 175.800 0.042 0.000 1.097 108 F CA 2.023 60.048 58.000 0.041 0.000 1.264 108 F CB -0.605 38.431 39.000 0.060 0.000 1.001 108 F HN 0.116 nan 8.300 nan 0.000 0.479 109 R N 0.397 121.021 120.500 0.207 0.000 2.081 109 R HA -0.150 4.185 4.340 -0.009 0.000 0.235 109 R C 2.058 178.331 176.300 -0.044 0.000 1.131 109 R CA 1.628 57.778 56.100 0.082 0.000 0.960 109 R CB -0.621 29.722 30.300 0.073 0.000 0.856 109 R HN 0.259 nan 8.270 nan 0.000 0.436 110 M N -1.795 117.747 119.600 -0.096 0.000 2.213 110 M HA -0.142 4.333 4.480 -0.009 0.000 0.263 110 M C 1.774 177.684 176.300 -0.651 0.000 1.062 110 M CA 1.607 56.728 55.300 -0.298 0.000 1.105 110 M CB -0.386 32.077 32.600 -0.228 0.000 1.385 110 M HN 0.293 nan 8.290 nan 0.000 0.417 111 W N 1.086 121.922 121.300 -0.773 0.000 2.409 111 W HA -0.078 4.576 4.660 -0.011 0.000 0.299 111 W C 1.684 177.898 176.519 -0.509 0.000 1.203 111 W CA 1.099 57.935 57.345 -0.849 0.000 1.298 111 W CB -0.234 28.910 29.460 -0.527 0.000 1.127 111 W HN 0.001 nan 8.180 nan 0.000 0.528 112 L N 0.655 121.714 121.223 -0.272 0.000 2.042 112 L HA -0.262 4.073 4.340 -0.009 0.000 0.210 112 L C 2.195 178.771 176.870 -0.490 0.000 1.076 112 L CA 1.789 56.388 54.840 -0.403 0.000 0.749 112 L CB -0.912 41.092 42.059 -0.091 0.000 0.893 112 L HN -0.075 nan 8.230 nan 0.000 0.432 113 D N 0.094 120.276 120.400 -0.364 0.000 2.144 113 D HA -0.150 4.485 4.640 -0.009 0.000 0.199 113 D C 2.237 178.314 176.300 -0.372 0.000 0.984 113 D CA 1.472 55.295 54.000 -0.294 0.000 0.834 113 D CB -0.108 40.570 40.800 -0.203 0.000 0.955 113 D HN 0.326 nan 8.370 nan 0.000 0.465 114 A N 0.674 123.182 122.820 -0.519 0.000 1.969 114 A HA -0.109 4.206 4.320 -0.009 0.000 0.218 114 A C 2.265 179.538 177.584 -0.518 0.000 1.169 114 A CA 1.664 53.419 52.037 -0.469 0.000 0.635 114 A CB -0.525 18.162 19.000 -0.521 0.000 0.810 114 A HN 0.255 nan 8.150 nan 0.000 0.445 115 V N -3.932 115.481 119.914 -0.835 0.000 3.623 115 V HA 0.507 4.622 4.120 -0.009 0.000 0.271 115 V C 1.299 177.069 176.094 -0.539 0.000 1.248 115 V CA 0.762 62.526 62.300 -0.894 0.000 1.156 115 V CB -0.777 29.993 31.823 -1.755 0.000 0.870 115 V HN 1.500 nan 8.190 nan 0.000 0.453 116 G N 0.815 109.383 108.800 -0.386 0.000 2.131 116 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.223 116 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.223 116 G C -0.152 174.668 174.900 -0.134 0.000 0.990 116 G CA 0.127 45.114 45.100 -0.187 0.000 0.671 116 G HN 0.603 nan 8.290 nan 0.000 0.521 117 I N 2.087 122.531 120.570 -0.211 0.000 2.337 117 I HA 0.375 4.540 4.170 -0.009 0.000 0.291 117 I C 1.405 177.482 176.117 -0.068 0.000 1.046 117 I CA 0.546 61.784 61.300 -0.104 0.000 1.324 117 I CB 1.401 39.328 38.000 -0.122 0.000 1.409 117 I HN 0.273 nan 8.210 nan 0.000 0.494 118 S N 3.200 118.892 115.700 -0.014 0.000 2.687 118 S HA 0.109 4.574 4.470 -0.009 0.000 0.247 118 S C 0.396 175.014 174.600 0.029 0.000 1.050 118 S CA -0.669 57.529 58.200 -0.003 0.000 1.063 118 S CB -0.105 63.092 63.200 -0.006 0.000 1.039 118 S HN 0.698 nan 8.310 nan 0.000 0.580 119 E N 1.675 121.907 120.200 0.053 0.000 2.392 119 E HA 0.165 4.509 4.350 -0.009 0.000 0.259 119 E C -0.722 175.930 176.600 0.087 0.000 1.108 119 E CA -0.701 55.743 56.400 0.075 0.000 0.916 119 E CB 0.278 30.038 29.700 0.099 0.000 0.989 119 E HN 0.165 nan 8.360 nan 0.000 0.432 120 D N 1.971 122.430 120.400 0.098 0.000 2.450 120 D HA -0.047 4.588 4.640 -0.009 0.000 0.247 120 D C 0.415 176.803 176.300 0.147 0.000 1.162 120 D CA 0.205 54.286 54.000 0.135 0.000 0.879 120 D CB 0.714 41.615 40.800 0.168 0.000 1.163 120 D HN 0.502 nan 8.370 nan 0.000 0.472 121 L N 3.497 124.782 121.223 0.104 0.000 2.607 121 L HA 0.032 4.367 4.340 -0.009 0.000 0.228 121 L C 1.595 178.525 176.870 0.101 0.000 1.123 121 L CA -0.202 54.728 54.840 0.149 0.000 0.890 121 L CB -0.136 41.953 42.059 0.049 0.000 1.103 121 L HN 0.493 nan 8.230 nan 0.000 0.468 122 H N 0.675 119.808 119.070 0.105 0.000 2.422 122 H HA -0.180 4.371 4.556 -0.008 0.000 0.298 122 H C 2.296 177.643 175.328 0.033 0.000 1.098 122 H CA 1.679 57.775 56.048 0.080 0.000 1.315 122 H CB -0.027 29.786 29.762 0.086 0.000 1.382 122 H HN 0.334 nan 8.280 nan 0.000 0.523 123 R N -0.006 120.555 120.500 0.101 0.000 2.159 123 R HA -0.189 4.146 4.340 -0.009 0.000 0.237 123 R C 0.966 177.168 176.300 -0.163 0.000 1.131 123 R CA 1.610 57.675 56.100 -0.059 0.000 0.982 123 R CB -0.704 29.512 30.300 -0.141 0.000 0.868 123 R HN 0.347 nan 8.270 nan 0.000 0.453 124 Y N 1.046 121.323 120.300 -0.038 0.000 2.571 124 Y HA 0.076 4.622 4.550 -0.008 0.000 0.294 124 Y C 1.743 177.552 175.900 -0.153 0.000 1.141 124 Y CA 0.730 58.776 58.100 -0.090 0.000 1.308 124 Y CB 0.243 38.642 38.460 -0.102 0.000 1.002 124 Y HN 0.021 nan 8.280 nan 0.000 0.551 125 L N -1.277 119.927 121.223 -0.033 0.000 2.590 125 L HA 0.033 4.368 4.340 -0.009 0.000 0.227 125 L C 1.283 178.121 176.870 -0.053 0.000 1.099 125 L CA 0.029 54.796 54.840 -0.122 0.000 0.872 125 L CB -0.059 41.894 42.059 -0.176 0.000 1.088 125 L HN 0.010 nan 8.230 nan 0.000 0.479 126 D N 1.026 121.409 120.400 -0.028 0.000 2.133 126 D HA -0.190 4.445 4.640 -0.009 0.000 0.195 126 D C 1.073 177.360 176.300 -0.022 0.000 0.997 126 D CA 1.425 55.416 54.000 -0.016 0.000 0.840 126 D CB 0.015 40.796 40.800 -0.031 0.000 0.947 126 D HN 0.280 nan 8.370 nan 0.000 0.452 127 D N -0.225 120.150 120.400 -0.041 0.000 2.358 127 D HA 0.086 4.721 4.640 -0.009 0.000 0.224 127 D C 0.193 176.482 176.300 -0.019 0.000 1.123 127 D CA 0.028 54.007 54.000 -0.035 0.000 0.833 127 D CB 0.565 41.330 40.800 -0.058 0.000 0.946 127 D HN 0.224 nan 8.370 nan 0.000 0.505 128 L N 2.050 123.265 121.223 -0.014 0.000 2.599 128 L HA 0.212 4.547 4.340 -0.009 0.000 0.241 128 L C -1.516 175.388 176.870 0.057 0.000 1.207 128 L CA -1.360 53.492 54.840 0.019 0.000 0.987 128 L CB 1.633 43.683 42.059 -0.014 0.000 1.318 128 L HN -0.258 nan 8.230 nan 0.000 0.458 129 P HA -0.157 nan 4.420 nan 0.000 0.218 129 P C 1.442 178.772 177.300 0.049 0.000 1.149 129 P CA 1.044 64.169 63.100 0.041 0.000 0.817 129 P CB 0.501 32.219 31.700 0.029 0.000 0.785 130 A N -0.751 122.105 122.820 0.060 0.000 1.933 130 A HA -0.210 4.105 4.320 -0.009 0.000 0.218 130 A C 2.339 179.954 177.584 0.052 0.000 1.175 130 A CA 1.247 53.312 52.037 0.046 0.000 0.628 130 A CB -1.859 17.172 19.000 0.052 0.000 0.814 130 A HN 0.145 nan 8.150 nan 0.000 0.444 131 Y N 0.406 120.709 120.300 0.004 0.000 2.145 131 Y HA -0.218 4.326 4.550 -0.009 0.000 0.286 131 Y C 2.561 178.477 175.900 0.027 0.000 1.145 131 Y CA 2.167 60.305 58.100 0.063 0.000 1.148 131 Y CB -0.168 38.285 38.460 -0.010 0.000 0.981 131 Y HN 0.227 nan 8.280 nan 0.000 0.507 132 R N -0.200 120.346 120.500 0.078 0.000 2.092 132 R HA -0.188 4.147 4.340 -0.009 0.000 0.231 132 R C 2.412 178.691 176.300 -0.036 0.000 1.119 132 R CA 1.499 57.533 56.100 -0.109 0.000 0.970 132 R CB -0.378 29.864 30.300 -0.096 0.000 0.864 132 R HN 0.493 nan 8.270 nan 0.000 0.440 133 Q N 0.895 120.683 119.800 -0.021 0.000 2.084 133 Q HA -0.168 4.167 4.340 -0.009 0.000 0.202 133 Q C 1.986 177.927 176.000 -0.099 0.000 0.978 133 Q CA 1.467 57.254 55.803 -0.028 0.000 0.844 133 Q CB 0.009 28.731 28.738 -0.026 0.000 0.898 133 Q HN 0.334 nan 8.270 nan 0.000 0.426 134 I N -0.578 119.866 120.570 -0.209 0.000 2.133 134 I HA -0.238 3.926 4.170 -0.009 0.000 0.238 134 I C 1.620 177.445 176.117 -0.486 0.000 1.074 134 I CA 1.137 62.182 61.300 -0.425 0.000 1.342 134 I CB -0.141 37.460 38.000 -0.666 0.000 1.053 134 I HN 0.180 nan 8.210 nan 0.000 0.404 135 F N -1.112 118.662 119.950 -0.293 0.000 2.473 135 F HA -0.046 4.476 4.527 -0.009 0.000 0.294 135 F C 1.735 177.642 175.800 0.178 0.000 1.103 135 F CA 0.710 58.598 58.000 -0.187 0.000 1.442 135 F CB -0.119 38.604 39.000 -0.461 0.000 1.097 135 F HN 0.026 nan 8.300 nan 0.000 0.547 136 Y N -1.454 118.885 120.300 0.066 0.000 2.458 136 Y HA 0.474 5.019 4.550 -0.009 0.000 0.254 136 Y C 1.633 177.547 175.900 0.023 0.000 1.120 136 Y CA -0.127 58.016 58.100 0.073 0.000 1.282 136 Y CB -0.521 38.002 38.460 0.105 0.000 1.109 136 Y HN 0.007 nan 8.280 nan 0.000 0.526 137 A N -0.663 122.232 122.820 0.126 0.000 1.948 137 A HA 0.158 4.473 4.320 -0.009 0.000 0.197 137 A C 1.868 179.449 177.584 -0.005 0.000 1.911 137 A CA 0.148 52.216 52.037 0.053 0.000 1.011 137 A CB 0.059 19.083 19.000 0.040 0.000 1.119 137 A HN -0.011 nan 8.150 nan 0.000 0.621 138 E N 0.272 120.440 120.200 -0.054 0.000 2.058 138 E HA -0.202 4.143 4.350 -0.009 0.000 0.194 138 E C 1.977 178.529 176.600 -0.080 0.000 0.997 138 E CA 1.576 57.927 56.400 -0.082 0.000 0.801 138 E CB -0.496 29.127 29.700 -0.127 0.000 0.746 138 E HN 0.425 nan 8.360 nan 0.000 0.450 139 L N 1.567 122.719 121.223 -0.118 0.000 1.994 139 L HA -0.088 4.247 4.340 -0.009 0.000 0.208 139 L C -0.911 175.958 176.870 -0.003 0.000 1.071 139 L CA 2.070 56.853 54.840 -0.095 0.000 0.745 139 L CB -1.365 40.583 42.059 -0.186 0.000 0.892 139 L HN 0.040 nan 8.230 nan 0.000 0.431 140 P HA -0.146 nan 4.420 nan 0.000 0.217 140 P C 1.179 178.488 177.300 0.015 0.000 1.151 140 P CA 1.484 64.606 63.100 0.036 0.000 0.828 140 P CB 0.006 31.731 31.700 0.042 0.000 0.788 141 E N -0.711 119.491 120.200 0.003 0.000 2.072 141 E HA -0.136 4.209 4.350 -0.009 0.000 0.191 141 E C 2.256 178.845 176.600 -0.018 0.000 0.985 141 E CA 0.967 57.363 56.400 -0.008 0.000 0.801 141 E CB -0.699 28.995 29.700 -0.010 0.000 0.750 141 E HN 0.193 nan 8.360 nan 0.000 0.452 142 C N 0.813 120.101 119.300 -0.019 0.000 2.466 142 C HA -0.043 4.412 4.460 -0.009 0.000 0.278 142 C C 2.439 177.407 174.990 -0.036 0.000 1.288 142 C CA 0.284 59.286 59.018 -0.027 0.000 1.722 142 C CB -0.836 26.892 27.740 -0.020 0.000 2.017 142 C HN 0.388 nan 8.230 nan 0.000 0.488 143 L N 1.246 122.465 121.223 -0.006 0.000 2.046 143 L HA -0.098 4.237 4.340 -0.009 0.000 0.208 143 L C 2.252 179.087 176.870 -0.058 0.000 1.077 143 L CA 1.755 56.581 54.840 -0.022 0.000 0.747 143 L CB -1.536 40.571 42.059 0.080 0.000 0.896 143 L HN 0.507 nan 8.230 nan 0.000 0.432 144 N N 0.249 118.931 118.700 -0.029 0.000 2.309 144 N HA -0.108 4.627 4.740 -0.009 0.000 0.182 144 N C 1.828 177.309 175.510 -0.048 0.000 1.018 144 N CA 1.181 54.212 53.050 -0.032 0.000 0.876 144 N CB 0.135 38.614 38.487 -0.014 0.000 0.972 144 N HN 0.264 nan 8.380 nan 0.000 0.434 145 A N 1.214 124.000 122.820 -0.057 0.000 2.024 145 A HA -0.093 4.221 4.320 -0.009 0.000 0.220 145 A C 2.267 179.801 177.584 -0.083 0.000 1.164 145 A CA 0.875 52.874 52.037 -0.062 0.000 0.643 145 A CB -0.587 18.376 19.000 -0.063 0.000 0.806 145 A HN 0.228 nan 8.150 nan 0.000 0.451 146 L N -0.591 120.559 121.223 -0.121 0.000 2.291 146 L HA -0.114 4.221 4.340 -0.009 0.000 0.214 146 L C 2.692 179.505 176.870 -0.095 0.000 1.120 146 L CA 0.996 55.743 54.840 -0.154 0.000 0.799 146 L CB -0.328 41.563 42.059 -0.280 0.000 0.925 146 L HN 0.319 nan 8.230 nan 0.000 0.446 147 S N 0.279 115.937 115.700 -0.070 0.000 2.370 147 S HA -0.190 4.275 4.470 -0.009 0.000 0.226 147 S C 2.089 176.669 174.600 -0.033 0.000 1.033 147 S CA 1.495 59.670 58.200 -0.042 0.000 1.011 147 S CB -0.202 62.980 63.200 -0.030 0.000 0.852 147 S HN 0.537 nan 8.310 nan 0.000 0.457 148 A N 0.082 122.880 122.820 -0.036 0.000 2.081 148 A HA 0.148 4.463 4.320 -0.009 0.000 0.214 148 A C 0.823 178.388 177.584 -0.032 0.000 1.158 148 A CA 0.606 52.626 52.037 -0.029 0.000 0.724 148 A CB 0.182 19.166 19.000 -0.027 0.000 0.826 148 A HN 0.348 nan 8.150 nan 0.000 0.463 149 D N -0.885 119.487 120.400 -0.046 0.000 2.429 149 D HA 0.215 4.850 4.640 -0.009 0.000 0.255 149 D C -2.634 173.627 176.300 -0.066 0.000 1.257 149 D CA -1.526 52.445 54.000 -0.049 0.000 0.890 149 D CB 1.268 42.037 40.800 -0.051 0.000 1.267 149 D HN 0.059 nan 8.370 nan 0.000 0.521 150 P HA 0.064 nan 4.420 nan 0.000 0.253 150 P C 0.161 177.435 177.300 -0.044 0.000 1.508 150 P CA -0.131 62.940 63.100 -0.049 0.000 0.883 150 P CB -0.412 31.284 31.700 -0.008 0.000 1.519 151 S N -0.139 115.522 115.700 -0.064 0.000 2.589 151 S HA 0.167 4.632 4.470 -0.009 0.000 0.265 151 S C -1.452 173.051 174.600 -0.163 0.000 1.342 151 S CA -0.788 57.364 58.200 -0.081 0.000 1.005 151 S CB -0.057 63.101 63.200 -0.069 0.000 0.909 151 S HN -0.106 nan 8.310 nan 0.000 0.555 152 P HA -0.057 nan 4.420 nan 0.000 0.216 152 P C 1.604 178.686 177.300 -0.363 0.000 1.150 152 P CA 1.954 64.706 63.100 -0.579 0.000 0.837 152 P CB -0.246 31.198 31.700 -0.427 0.000 0.786 153 A N -0.170 122.546 122.820 -0.174 0.000 1.902 153 A HA -0.105 4.210 4.320 -0.009 0.000 0.217 153 A C 2.289 179.825 177.584 -0.081 0.000 1.181 153 A CA 2.026 54.009 52.037 -0.091 0.000 0.623 153 A CB -1.559 17.409 19.000 -0.054 0.000 0.818 153 A HN 0.191 nan 8.150 nan 0.000 0.443 154 A N -0.755 122.005 122.820 -0.100 0.000 1.898 154 A HA -0.181 4.134 4.320 -0.009 0.000 0.216 154 A C 2.121 179.637 177.584 -0.113 0.000 1.181 154 A CA 1.548 53.525 52.037 -0.100 0.000 0.620 154 A CB -0.544 18.389 19.000 -0.112 0.000 0.819 154 A HN 0.642 nan 8.150 nan 0.000 0.442 155 Q N -0.483 119.247 119.800 -0.116 0.000 2.084 155 Q HA -0.131 4.204 4.340 -0.009 0.000 0.202 155 Q C 2.168 178.293 176.000 0.209 0.000 0.978 155 Q CA 1.726 57.533 55.803 0.006 0.000 0.844 155 Q CB -0.366 28.468 28.738 0.160 0.000 0.898 155 Q HN 0.498 nan 8.270 nan 0.000 0.426 156 V N 0.759 120.742 119.914 0.115 0.000 2.307 156 V HA -0.260 3.855 4.120 -0.009 0.000 0.245 156 V C 2.228 178.425 176.094 0.171 0.000 1.045 156 V CA 1.733 64.155 62.300 0.203 0.000 1.024 156 V CB -0.493 31.428 31.823 0.162 0.000 0.651 156 V HN 0.286 nan 8.190 nan 0.000 0.449 157 R N -0.192 120.348 120.500 0.067 0.000 2.091 157 R HA -0.165 4.170 4.340 -0.009 0.000 0.238 157 R C 2.367 178.710 176.300 0.072 0.000 1.136 157 R CA 1.604 57.718 56.100 0.024 0.000 0.959 157 R CB -0.493 29.794 30.300 -0.022 0.000 0.856 157 R HN 0.555 nan 8.270 nan 0.000 0.437 158 A N -0.351 122.526 122.820 0.096 0.000 1.929 158 A HA -0.124 4.191 4.320 -0.009 0.000 0.216 158 A C 2.102 179.923 177.584 0.394 0.000 1.176 158 A CA 1.605 53.732 52.037 0.150 0.000 0.628 158 A CB -0.453 18.499 19.000 -0.080 0.000 0.816 158 A HN 0.317 nan 8.150 nan 0.000 0.444 159 S N -0.546 115.461 115.700 0.511 0.000 2.383 159 S HA -0.109 4.356 4.470 -0.009 0.000 0.227 159 S C 1.915 176.774 174.600 0.431 0.000 1.026 159 S CA 1.477 59.999 58.200 0.537 0.000 0.981 159 S CB -0.473 63.012 63.200 0.474 0.000 0.818 159 S HN 0.269 nan 8.310 nan 0.000 0.472 160 V N 1.604 121.735 119.914 0.361 0.000 2.287 160 V HA -0.180 3.935 4.120 -0.009 0.000 0.248 160 V C 2.682 178.863 176.094 0.145 0.000 1.053 160 V CA 2.445 64.882 62.300 0.228 0.000 1.027 160 V CB -1.402 30.353 31.823 -0.114 0.000 0.646 160 V HN 0.573 nan 8.190 nan 0.000 0.447 161 T N -1.549 113.072 114.554 0.112 0.000 2.708 161 T HA -0.212 4.133 4.350 -0.009 0.000 0.266 161 T C 1.690 176.425 174.700 0.060 0.000 1.037 161 T CA 2.124 64.244 62.100 0.033 0.000 1.146 161 T CB -0.311 68.562 68.868 0.008 0.000 0.865 161 T HN 0.572 nan 8.240 nan 0.000 0.435 162 Y N 1.692 122.060 120.300 0.114 0.000 2.163 162 Y HA -0.037 4.508 4.550 -0.009 0.000 0.288 162 Y C 2.268 178.269 175.900 0.169 0.000 1.112 162 Y CA 1.337 59.535 58.100 0.163 0.000 1.104 162 Y CB 0.008 38.621 38.460 0.255 0.000 1.016 162 Y HN 0.187 nan 8.280 nan 0.000 0.497 163 N N -1.683 117.276 118.700 0.431 0.000 2.290 163 N HA -0.110 4.625 4.740 -0.009 0.000 0.179 163 N C 1.310 176.786 175.510 -0.057 0.000 1.016 163 N CA 1.102 54.269 53.050 0.195 0.000 0.871 163 N CB -0.060 38.403 38.487 -0.041 0.000 0.987 163 N HN 0.333 nan 8.380 nan 0.000 0.431 164 H N -0.362 118.840 119.070 0.221 0.000 2.486 164 H HA 0.196 4.747 4.556 -0.008 0.000 0.287 164 H C 1.473 176.833 175.328 0.053 0.000 1.010 164 H CA 0.542 56.666 56.048 0.127 0.000 1.324 164 H CB 0.664 30.482 29.762 0.093 0.000 1.446 164 H HN 0.164 nan 8.280 nan 0.000 0.537 165 I N -0.125 120.509 120.570 0.107 0.000 2.726 165 I HA -0.092 4.073 4.170 -0.009 0.000 0.243 165 I C 2.503 178.620 176.117 0.001 0.000 1.082 165 I CA 0.470 61.782 61.300 0.020 0.000 1.447 165 I CB -0.835 37.133 38.000 -0.052 0.000 1.250 165 I HN -0.052 nan 8.210 nan 0.000 0.453 166 V N 1.426 121.310 119.914 -0.050 0.000 2.295 166 V HA -0.247 3.868 4.120 -0.009 0.000 0.246 166 V C 2.438 178.574 176.094 0.070 0.000 1.049 166 V CA 1.919 64.171 62.300 -0.080 0.000 1.024 166 V CB -0.525 31.149 31.823 -0.248 0.000 0.648 166 V HN 0.421 nan 8.190 nan 0.000 0.447 167 E N -0.181 120.108 120.200 0.148 0.000 2.057 167 E HA -0.004 4.341 4.350 -0.009 0.000 0.190 167 E C 2.298 178.999 176.600 0.168 0.000 0.969 167 E CA 0.910 57.443 56.400 0.222 0.000 0.812 167 E CB -0.509 29.401 29.700 0.350 0.000 0.777 167 E HN 0.574 nan 8.360 nan 0.000 0.455 168 G N 0.677 109.575 108.800 0.163 0.000 2.443 168 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.219 168 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.219 168 G C 1.430 176.407 174.900 0.129 0.000 1.131 168 G CA 0.638 45.837 45.100 0.164 0.000 0.775 168 G HN 0.086 nan 8.290 nan 0.000 0.547 169 M N -1.180 118.483 119.600 0.106 0.000 3.058 169 M HA 0.399 4.874 4.480 -0.009 0.000 0.242 169 M C 2.168 178.531 176.300 0.104 0.000 1.512 169 M CA 0.335 55.692 55.300 0.096 0.000 1.274 169 M CB 0.197 32.840 32.600 0.071 0.000 1.179 169 M HN 0.088 nan 8.290 nan 0.000 0.573 170 L N 0.129 121.394 121.223 0.069 0.000 2.034 170 L HA 0.040 4.375 4.340 -0.009 0.000 0.203 170 L C 2.706 179.560 176.870 -0.027 0.000 1.074 170 L CA 1.178 56.047 54.840 0.049 0.000 0.748 170 L CB -0.877 41.214 42.059 0.052 0.000 0.905 170 L HN 0.395 nan 8.230 nan 0.000 0.439 171 A N 0.211 122.992 122.820 -0.066 0.000 1.908 171 A HA -0.183 4.132 4.320 -0.009 0.000 0.218 171 A C 2.246 179.551 177.584 -0.465 0.000 1.181 171 A CA 1.526 53.418 52.037 -0.242 0.000 0.627 171 A CB -0.806 18.156 19.000 -0.063 0.000 0.818 171 A HN 0.368 nan 8.150 nan 0.000 0.445 172 L N -0.845 120.296 121.223 -0.137 0.000 2.083 172 L HA -0.146 4.188 4.340 -0.009 0.000 0.209 172 L C 2.701 179.747 176.870 0.292 0.000 1.083 172 L CA 1.739 56.631 54.840 0.087 0.000 0.752 172 L CB -0.934 41.262 42.059 0.228 0.000 0.899 172 L HN 0.363 nan 8.230 nan 0.000 0.433 173 T N -0.422 114.306 114.554 0.291 0.000 2.857 173 T HA -0.081 4.264 4.350 -0.009 0.000 0.266 173 T C 1.868 176.788 174.700 0.368 0.000 1.048 173 T CA 1.184 63.526 62.100 0.402 0.000 1.139 173 T CB -0.409 68.705 68.868 0.410 0.000 0.874 173 T HN 0.536 nan 8.240 nan 0.000 0.455 174 G N 0.420 109.358 108.800 0.229 0.000 2.422 174 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.218 174 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.218 174 G C 1.207 176.471 174.900 0.608 0.000 1.146 174 G CA 0.527 45.842 45.100 0.359 0.000 0.769 174 G HN 0.447 nan 8.290 nan 0.000 0.547 175 Y N -0.682 119.984 120.300 0.610 0.000 2.224 175 Y HA -0.073 4.473 4.550 -0.006 0.000 0.289 175 Y C 2.431 178.572 175.900 0.402 0.000 1.146 175 Y CA 0.161 58.536 58.100 0.458 0.000 1.182 175 Y CB -1.213 37.451 38.460 0.340 0.000 0.983 175 Y HN 0.308 nan 8.280 nan 0.000 0.524 176 Y N 0.433 120.929 120.300 0.327 0.000 2.224 176 Y HA -0.149 4.395 4.550 -0.009 0.000 0.289 176 Y C 2.450 178.496 175.900 0.244 0.000 1.146 176 Y CA 0.834 58.977 58.100 0.072 0.000 1.182 176 Y CB -0.732 37.394 38.460 -0.557 0.000 0.983 176 Y HN 0.050 nan 8.280 nan 0.000 0.524 177 A N -0.467 122.563 122.820 0.349 0.000 1.883 177 A HA -0.253 4.062 4.320 -0.009 0.000 0.217 177 A C 2.148 179.694 177.584 -0.062 0.000 1.186 177 A CA 1.876 53.971 52.037 0.096 0.000 0.624 177 A CB -1.617 17.300 19.000 -0.138 0.000 0.822 177 A HN 0.721 nan 8.150 nan 0.000 0.444 178 W N -1.354 119.991 121.300 0.075 0.000 2.374 178 W HA -0.149 4.508 4.660 -0.006 0.000 0.288 178 W C 2.446 178.916 176.519 -0.082 0.000 1.218 178 W CA 1.079 58.389 57.345 -0.058 0.000 1.245 178 W CB -0.297 29.120 29.460 -0.073 0.000 1.126 178 W HN 0.546 nan 8.180 nan 0.000 0.545 179 H N 1.243 120.398 119.070 0.141 0.000 2.290 179 H HA -0.155 4.396 4.556 -0.009 0.000 0.298 179 H C 2.065 177.339 175.328 -0.090 0.000 1.087 179 H CA 1.704 57.762 56.048 0.016 0.000 1.291 179 H CB 0.001 29.789 29.762 0.043 0.000 1.369 179 H HN -0.034 nan 8.280 nan 0.000 0.492 180 K N 0.480 120.875 120.400 -0.008 0.000 2.103 180 K HA -0.099 4.216 4.320 -0.009 0.000 0.207 180 K C 2.529 179.054 176.600 -0.126 0.000 1.048 180 K CA 0.870 57.111 56.287 -0.077 0.000 0.930 180 K CB -0.304 32.133 32.500 -0.104 0.000 0.716 180 K HN 0.412 nan 8.250 nan 0.000 0.444 181 I N -0.006 120.421 120.570 -0.239 0.000 2.286 181 I HA -0.285 3.879 4.170 -0.009 0.000 0.245 181 I C 2.127 178.083 176.117 -0.268 0.000 1.104 181 I CA 0.985 61.965 61.300 -0.533 0.000 1.397 181 I CB -0.048 37.514 38.000 -0.730 0.000 1.072 181 I HN 0.102 nan 8.210 nan 0.000 0.417 182 C N -1.245 117.976 119.300 -0.132 0.000 2.535 182 C HA 0.124 4.579 4.460 -0.009 0.000 0.310 182 C C 2.672 177.598 174.990 -0.107 0.000 1.344 182 C CA -0.315 58.653 59.018 -0.082 0.000 1.831 182 C CB 0.125 27.823 27.740 -0.070 0.000 2.284 182 C HN 0.242 nan 8.230 nan 0.000 0.523 183 V N 1.372 121.171 119.914 -0.193 0.000 2.255 183 V HA -0.129 3.986 4.120 -0.009 0.000 0.243 183 V C 2.520 178.547 176.094 -0.112 0.000 1.038 183 V CA 1.882 64.039 62.300 -0.238 0.000 1.008 183 V CB -0.572 30.927 31.823 -0.541 0.000 0.645 183 V HN 0.435 nan 8.190 nan 0.000 0.449 184 E N 0.238 120.399 120.200 -0.065 0.000 2.152 184 E HA -0.123 4.222 4.350 -0.009 0.000 0.192 184 E C 2.306 178.906 176.600 -0.000 0.000 0.983 184 E CA 0.843 57.235 56.400 -0.013 0.000 0.818 184 E CB -0.236 29.474 29.700 0.017 0.000 0.758 184 E HN 0.525 nan 8.360 nan 0.000 0.467 185 R N 0.150 120.655 120.500 0.008 0.000 2.307 185 R HA 0.164 4.498 4.340 -0.009 0.000 0.199 185 R C 0.821 177.133 176.300 0.020 0.000 1.000 185 R CA 0.612 56.730 56.100 0.031 0.000 1.023 185 R CB 0.033 30.375 30.300 0.071 0.000 0.908 185 R HN 0.056 nan 8.270 nan 0.000 0.473 186 A N 1.575 124.391 122.820 -0.007 0.000 2.739 186 A HA -0.175 4.140 4.320 -0.009 0.000 0.296 186 A C 0.353 177.942 177.584 0.009 0.000 1.488 186 A CA 0.926 52.955 52.037 -0.014 0.000 0.746 186 A CB -2.408 16.587 19.000 -0.009 0.000 1.047 186 A HN 0.556 nan 8.150 nan 0.000 0.477 187 I N -4.396 116.187 120.570 0.021 0.000 3.023 187 I HA 0.775 4.940 4.170 -0.009 0.000 0.312 187 I C 0.840 176.991 176.117 0.058 0.000 1.056 187 I CA -1.385 59.954 61.300 0.065 0.000 1.033 187 I CB 1.336 39.410 38.000 0.122 0.000 1.233 187 I HN 0.389 nan 8.210 nan 0.000 0.462 188 L N 0.972 122.265 121.223 0.117 0.000 3.746 188 L HA -0.142 4.193 4.340 -0.009 0.000 0.542 188 L C -1.697 175.186 176.870 0.022 0.000 1.268 188 L CA -0.441 54.488 54.840 0.147 0.000 0.818 188 L CB -1.361 40.820 42.059 0.203 0.000 1.472 188 L HN 0.639 nan 8.230 nan 0.000 0.843 189 P HA -0.151 nan 4.420 nan 0.000 0.220 189 P C 1.636 178.850 177.300 -0.145 0.000 1.148 189 P CA 1.751 64.802 63.100 -0.081 0.000 0.803 189 P CB 0.189 31.849 31.700 -0.067 0.000 0.782 190 G N 0.244 108.995 108.800 -0.081 0.000 2.404 190 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.215 190 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.215 190 G C 1.552 176.350 174.900 -0.170 0.000 1.174 190 G CA 1.227 46.223 45.100 -0.173 0.000 0.780 190 G HN 0.182 nan 8.290 nan 0.000 0.537 191 M N 0.720 120.211 119.600 -0.181 0.000 2.080 191 M HA -0.055 4.420 4.480 -0.009 0.000 0.260 191 M C 2.560 178.502 176.300 -0.596 0.000 1.068 191 M CA 1.650 56.553 55.300 -0.663 0.000 1.109 191 M CB -0.646 31.328 32.600 -1.042 0.000 1.342 191 M HN 0.309 nan 8.290 nan 0.000 0.405 192 Q N -0.560 119.001 119.800 -0.399 0.000 2.096 192 Q HA -0.254 4.081 4.340 -0.009 0.000 0.204 192 Q C 2.189 177.962 176.000 -0.379 0.000 0.982 192 Q CA 2.074 57.672 55.803 -0.341 0.000 0.850 192 Q CB -0.354 28.242 28.738 -0.236 0.000 0.901 192 Q HN 0.735 nan 8.270 nan 0.000 0.422 193 E N 0.863 120.832 120.200 -0.384 0.000 2.072 193 E HA -0.170 4.175 4.350 -0.009 0.000 0.191 193 E C 2.102 178.361 176.600 -0.569 0.000 0.985 193 E CA 0.530 56.674 56.400 -0.426 0.000 0.801 193 E CB -0.083 29.378 29.700 -0.398 0.000 0.750 193 E HN 0.348 nan 8.360 nan 0.000 0.452 194 L N 0.490 121.353 121.223 -0.600 0.000 2.042 194 L HA -0.156 4.179 4.340 -0.009 0.000 0.210 194 L C 2.204 178.594 176.870 -0.800 0.000 1.076 194 L CA 1.158 55.565 54.840 -0.721 0.000 0.749 194 L CB -0.184 41.501 42.059 -0.623 0.000 0.893 194 L HN 0.066 nan 8.230 nan 0.000 0.432 195 V N 0.433 119.913 119.914 -0.724 0.000 2.427 195 V HA -0.225 3.890 4.120 -0.009 0.000 0.248 195 V C 2.745 178.455 176.094 -0.640 0.000 1.051 195 V CA 1.910 63.802 62.300 -0.679 0.000 1.048 195 V CB -0.713 30.797 31.823 -0.522 0.000 0.666 195 V HN 0.476 nan 8.190 nan 0.000 0.456 196 R N -0.318 119.867 120.500 -0.524 0.000 2.091 196 R HA -0.117 4.218 4.340 -0.009 0.000 0.238 196 R C 2.582 178.559 176.300 -0.538 0.000 1.136 196 R CA 1.245 57.078 56.100 -0.445 0.000 0.959 196 R CB -0.313 29.781 30.300 -0.344 0.000 0.856 196 R HN 0.386 nan 8.270 nan 0.000 0.437 197 R N 0.594 120.644 120.500 -0.749 0.000 2.073 197 R HA 0.004 4.338 4.340 -0.009 0.000 0.229 197 R C 2.297 178.160 176.300 -0.729 0.000 1.120 197 R CA 1.031 56.526 56.100 -1.008 0.000 0.967 197 R CB -0.514 28.577 30.300 -2.015 0.000 0.862 197 R HN 0.296 nan 8.270 nan 0.000 0.436 198 I N 0.234 120.367 120.570 -0.728 0.000 2.226 198 I HA -0.187 3.978 4.170 -0.009 0.000 0.245 198 I C 2.460 178.313 176.117 -0.441 0.000 1.100 198 I CA 1.512 62.447 61.300 -0.608 0.000 1.374 198 I CB -0.786 36.742 38.000 -0.786 0.000 1.057 198 I HN 0.246 nan 8.210 nan 0.000 0.413 199 G N 0.699 109.136 108.800 -0.606 0.000 2.469 199 G HA2 -0.280 3.675 3.960 -0.009 0.000 0.219 199 G HA3 -0.280 3.675 3.960 -0.009 0.000 0.219 199 G C 1.243 176.024 174.900 -0.199 0.000 1.150 199 G CA 1.128 45.952 45.100 -0.461 0.000 0.763 199 G HN 0.298 nan 8.290 nan 0.000 0.561 200 D N 0.937 121.211 120.400 -0.210 0.000 2.097 200 D HA -0.072 4.563 4.640 -0.009 0.000 0.195 200 D C 2.124 178.387 176.300 -0.061 0.000 0.989 200 D CA 1.068 55.000 54.000 -0.114 0.000 0.827 200 D CB -0.296 40.434 40.800 -0.117 0.000 0.966 200 D HN 0.180 nan 8.370 nan 0.000 0.456 201 D N 0.374 120.751 120.400 -0.038 0.000 2.117 201 D HA -0.143 4.491 4.640 -0.009 0.000 0.197 201 D C 1.949 178.005 176.300 -0.407 0.000 0.987 201 D CA 0.793 54.745 54.000 -0.080 0.000 0.829 201 D CB -0.247 40.633 40.800 0.133 0.000 0.961 201 D HN 0.212 nan 8.370 nan 0.000 0.460 202 E N 0.807 120.851 120.200 -0.261 0.000 2.153 202 E HA -0.151 4.194 4.350 -0.009 0.000 0.194 202 E C 2.001 178.580 176.600 -0.035 0.000 0.988 202 E CA 0.633 56.926 56.400 -0.177 0.000 0.811 202 E CB 0.028 29.840 29.700 0.187 0.000 0.746 202 E HN 0.116 nan 8.360 nan 0.000 0.466 203 R N 0.082 120.577 120.500 -0.007 0.000 2.103 203 R HA -0.160 4.175 4.340 -0.009 0.000 0.242 203 R C 2.151 178.485 176.300 0.057 0.000 1.142 203 R CA 1.768 57.894 56.100 0.045 0.000 0.960 203 R CB -0.029 30.288 30.300 0.028 0.000 0.858 203 R HN 0.110 nan 8.270 nan 0.000 0.439 204 R N -1.266 119.250 120.500 0.026 0.000 2.073 204 R HA -0.063 4.271 4.340 -0.009 0.000 0.229 204 R C 2.236 178.671 176.300 0.225 0.000 1.120 204 R CA 1.681 57.847 56.100 0.110 0.000 0.967 204 R CB -0.469 29.932 30.300 0.169 0.000 0.862 204 R HN 0.553 nan 8.270 nan 0.000 0.436 205 H N 0.190 119.262 119.070 0.004 0.000 2.352 205 H HA -0.112 4.439 4.556 -0.008 0.000 0.299 205 H C 2.200 177.617 175.328 0.149 0.000 1.097 205 H CA 1.395 57.328 56.048 -0.191 0.000 1.311 205 H CB -0.036 29.380 29.762 -0.577 0.000 1.377 205 H HN 0.123 nan 8.280 nan 0.000 0.504 206 M N 0.241 120.003 119.600 0.269 0.000 2.175 206 M HA -0.091 4.384 4.480 -0.009 0.000 0.264 206 M C 2.817 179.249 176.300 0.221 0.000 1.063 206 M CA 1.001 56.439 55.300 0.230 0.000 1.119 206 M CB 0.012 32.730 32.600 0.196 0.000 1.377 206 M HN 0.339 nan 8.290 nan 0.000 0.415 207 A N -0.374 122.562 122.820 0.195 0.000 1.908 207 A HA -0.237 4.078 4.320 -0.009 0.000 0.218 207 A C 1.856 179.554 177.584 0.191 0.000 1.181 207 A CA 1.525 53.654 52.037 0.154 0.000 0.627 207 A CB -1.244 17.805 19.000 0.081 0.000 0.818 207 A HN 0.764 nan 8.150 nan 0.000 0.445 208 W N 0.595 121.945 121.300 0.084 0.000 2.355 208 W HA -0.066 4.589 4.660 -0.009 0.000 0.309 208 W C 2.248 178.901 176.519 0.223 0.000 1.206 208 W CA 2.108 59.536 57.345 0.138 0.000 1.284 208 W CB -0.481 29.103 29.460 0.207 0.000 1.145 208 W HN 0.258 nan 8.180 nan 0.000 0.502 209 G N -0.773 108.174 108.800 0.244 0.000 2.422 209 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.218 209 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.218 209 G C 1.397 176.359 174.900 0.103 0.000 1.146 209 G CA 1.587 46.705 45.100 0.031 0.000 0.769 209 G HN 0.287 nan 8.290 nan 0.000 0.547 210 T N 0.861 115.540 114.554 0.209 0.000 2.674 210 T HA -0.126 4.219 4.350 -0.009 0.000 0.265 210 T C 1.924 176.661 174.700 0.062 0.000 1.039 210 T CA 1.166 63.409 62.100 0.240 0.000 1.150 210 T CB -0.346 68.655 68.868 0.222 0.000 0.864 210 T HN 0.245 nan 8.240 nan 0.000 0.427 211 F N 2.234 122.103 119.950 -0.135 0.000 2.091 211 F HA -0.222 4.301 4.527 -0.007 0.000 0.299 211 F C 2.381 177.988 175.800 -0.321 0.000 1.103 211 F CA 1.713 59.578 58.000 -0.225 0.000 1.228 211 F CB -1.023 37.822 39.000 -0.259 0.000 0.984 211 F HN 0.074 nan 8.300 nan 0.000 0.477 212 T N -0.262 113.919 114.554 -0.621 0.000 2.746 212 T HA -0.212 4.133 4.350 -0.009 0.000 0.267 212 T C 2.170 176.648 174.700 -0.370 0.000 1.039 212 T CA 1.665 63.322 62.100 -0.738 0.000 1.142 212 T CB -1.014 67.305 68.868 -0.915 0.000 0.866 212 T HN 0.435 nan 8.240 nan 0.000 0.444 213 C N 1.106 120.326 119.300 -0.134 0.000 2.466 213 C HA 0.056 4.510 4.460 -0.009 0.000 0.278 213 C C 2.884 177.801 174.990 -0.121 0.000 1.288 213 C CA 0.261 59.280 59.018 0.000 0.000 1.722 213 C CB -0.909 26.872 27.740 0.069 0.000 2.017 213 C HN 0.536 nan 8.230 nan 0.000 0.488 214 R N 1.124 121.500 120.500 -0.206 0.000 2.081 214 R HA -0.143 4.191 4.340 -0.009 0.000 0.235 214 R C 2.433 178.583 176.300 -0.251 0.000 1.131 214 R CA 1.700 57.678 56.100 -0.203 0.000 0.960 214 R CB -0.399 29.805 30.300 -0.160 0.000 0.856 214 R HN 0.671 nan 8.270 nan 0.000 0.436 215 R N -0.047 120.177 120.500 -0.460 0.000 2.092 215 R HA -0.102 4.232 4.340 -0.009 0.000 0.231 215 R C 1.630 177.724 176.300 -0.342 0.000 1.119 215 R CA 1.486 57.295 56.100 -0.485 0.000 0.970 215 R CB -0.530 29.295 30.300 -0.793 0.000 0.864 215 R HN 0.333 nan 8.270 nan 0.000 0.440 216 H N 0.586 119.556 119.070 -0.167 0.000 2.395 216 H HA 0.028 4.579 4.556 -0.008 0.000 0.299 216 H C 2.341 177.652 175.328 -0.029 0.000 1.070 216 H CA 1.436 57.442 56.048 -0.071 0.000 1.356 216 H CB -0.059 29.685 29.762 -0.030 0.000 1.401 216 H HN 0.052 nan 8.280 nan 0.000 0.524 217 V N 1.319 121.283 119.914 0.083 0.000 2.287 217 V HA -0.258 3.856 4.120 -0.009 0.000 0.248 217 V C 2.805 178.911 176.094 0.019 0.000 1.053 217 V CA 1.688 64.032 62.300 0.073 0.000 1.027 217 V CB -1.034 30.821 31.823 0.055 0.000 0.646 217 V HN 0.465 nan 8.190 nan 0.000 0.447 218 A N -0.210 122.587 122.820 -0.038 0.000 1.933 218 A HA -0.078 4.236 4.320 -0.009 0.000 0.218 218 A C 2.350 179.921 177.584 -0.022 0.000 1.175 218 A CA 1.989 53.997 52.037 -0.048 0.000 0.628 218 A CB -0.634 18.320 19.000 -0.076 0.000 0.814 218 A HN 0.586 nan 8.150 nan 0.000 0.444 219 A N -1.720 121.096 122.820 -0.007 0.000 2.014 219 A HA 0.183 4.498 4.320 -0.009 0.000 0.218 219 A C 0.685 178.288 177.584 0.031 0.000 1.163 219 A CA 1.384 53.429 52.037 0.014 0.000 0.652 219 A CB 0.029 19.051 19.000 0.036 0.000 0.808 219 A HN 0.425 nan 8.150 nan 0.000 0.449 220 D N -2.163 118.265 120.400 0.047 0.000 2.484 220 D HA 0.154 4.789 4.640 -0.009 0.000 0.206 220 D C -0.696 175.650 176.300 0.077 0.000 1.322 220 D CA -0.446 53.586 54.000 0.053 0.000 0.913 220 D CB 0.782 41.614 40.800 0.053 0.000 1.559 220 D HN -0.053 nan 8.370 nan 0.000 0.565 221 D N 2.280 122.723 120.400 0.072 0.000 2.309 221 D HA -0.035 4.600 4.640 -0.009 0.000 0.212 221 D C 1.832 178.231 176.300 0.165 0.000 0.968 221 D CA 1.344 55.411 54.000 0.112 0.000 0.882 221 D CB 0.338 41.181 40.800 0.072 0.000 0.918 221 D HN 0.457 nan 8.370 nan 0.000 0.503 222 A N 0.281 123.168 122.820 0.112 0.000 2.019 222 A HA -0.187 4.128 4.320 -0.009 0.000 0.219 222 A C 1.958 179.606 177.584 0.108 0.000 1.164 222 A CA 1.137 53.232 52.037 0.097 0.000 0.644 222 A CB -0.381 18.652 19.000 0.055 0.000 0.805 222 A HN 0.211 nan 8.150 nan 0.000 0.449 223 N N -1.060 117.716 118.700 0.126 0.000 2.459 223 N HA -0.128 4.607 4.740 -0.009 0.000 0.181 223 N C 1.419 177.053 175.510 0.208 0.000 1.046 223 N CA 0.824 53.953 53.050 0.133 0.000 0.904 223 N CB -0.392 38.173 38.487 0.129 0.000 0.964 223 N HN 0.865 nan 8.380 nan 0.000 0.444 224 W N 2.095 123.437 121.300 0.069 0.000 2.388 224 W HA -0.131 4.524 4.660 -0.009 0.000 0.294 224 W C 1.145 177.759 176.519 0.158 0.000 1.212 224 W CA 1.002 58.405 57.345 0.096 0.000 1.271 224 W CB -0.200 29.289 29.460 0.048 0.000 1.126 224 W HN -0.011 nan 8.180 nan 0.000 0.535 225 T N 1.536 116.091 114.554 0.002 0.000 2.684 225 T HA -0.226 4.118 4.350 -0.009 0.000 0.267 225 T C 1.840 176.461 174.700 -0.131 0.000 1.036 225 T CA 2.260 64.303 62.100 -0.095 0.000 1.148 225 T CB -0.753 68.123 68.868 0.014 0.000 0.863 225 T HN -0.013 nan 8.240 nan 0.000 0.436 226 V N 0.996 120.881 119.914 -0.048 0.000 2.261 226 V HA -0.134 3.981 4.120 -0.009 0.000 0.246 226 V C 1.960 178.002 176.094 -0.087 0.000 1.047 226 V CA 1.833 64.106 62.300 -0.045 0.000 1.015 226 V CB -0.775 31.050 31.823 0.003 0.000 0.642 226 V HN 0.441 nan 8.190 nan 0.000 0.446 227 F N 1.109 120.932 119.950 -0.213 0.000 2.065 227 F HA -0.262 4.259 4.527 -0.009 0.000 0.298 227 F C 2.583 178.146 175.800 -0.395 0.000 1.112 227 F CA 2.530 60.362 58.000 -0.280 0.000 1.212 227 F CB -0.270 38.555 39.000 -0.291 0.000 0.975 227 F HN 0.225 nan 8.300 nan 0.000 0.476 228 E N -0.812 119.122 120.200 -0.443 0.000 2.072 228 E HA -0.183 4.162 4.350 -0.009 0.000 0.191 228 E C 2.030 178.500 176.600 -0.217 0.000 0.985 228 E CA 1.761 57.937 56.400 -0.373 0.000 0.801 228 E CB -0.197 29.153 29.700 -0.583 0.000 0.750 228 E HN 0.435 nan 8.360 nan 0.000 0.452 229 T N 0.529 114.953 114.554 -0.217 0.000 2.708 229 T HA -0.170 4.175 4.350 -0.009 0.000 0.266 229 T C 1.895 176.502 174.700 -0.155 0.000 1.037 229 T CA 1.544 63.560 62.100 -0.139 0.000 1.146 229 T CB -0.245 68.559 68.868 -0.108 0.000 0.865 229 T HN 0.054 nan 8.240 nan 0.000 0.435 230 R N 0.807 121.177 120.500 -0.217 0.000 2.075 230 R HA 0.114 4.449 4.340 -0.009 0.000 0.232 230 R C 2.370 178.516 176.300 -0.256 0.000 1.126 230 R CA 1.260 57.235 56.100 -0.209 0.000 0.963 230 R CB -0.623 29.559 30.300 -0.198 0.000 0.858 230 R HN 0.239 nan 8.270 nan 0.000 0.435 231 M N 0.709 120.055 119.600 -0.425 0.000 2.080 231 M HA -0.149 4.326 4.480 -0.009 0.000 0.260 231 M C 1.526 177.754 176.300 -0.120 0.000 1.068 231 M CA 1.624 56.679 55.300 -0.409 0.000 1.109 231 M CB -1.078 31.052 32.600 -0.783 0.000 1.342 231 M HN 0.157 nan 8.290 nan 0.000 0.405 232 N N 0.357 119.038 118.700 -0.032 0.000 2.309 232 N HA -0.123 4.612 4.740 -0.009 0.000 0.182 232 N C 1.595 177.095 175.510 -0.016 0.000 1.018 232 N CA 0.991 54.059 53.050 0.031 0.000 0.876 232 N CB -0.217 38.288 38.487 0.030 0.000 0.972 232 N HN 0.508 nan 8.380 nan 0.000 0.434 233 E N 0.321 120.489 120.200 -0.054 0.000 2.072 233 E HA -0.042 4.303 4.350 -0.009 0.000 0.191 233 E C 1.729 178.298 176.600 -0.053 0.000 0.985 233 E CA 0.703 57.072 56.400 -0.053 0.000 0.801 233 E CB 0.036 29.695 29.700 -0.068 0.000 0.750 233 E HN 0.304 nan 8.360 nan 0.000 0.452 234 L N 0.170 121.351 121.223 -0.071 0.000 2.354 234 L HA 0.023 4.358 4.340 -0.009 0.000 0.212 234 L C 2.237 179.080 176.870 -0.045 0.000 1.091 234 L CA 0.058 54.855 54.840 -0.072 0.000 0.828 234 L CB -0.052 41.946 42.059 -0.102 0.000 0.973 234 L HN 0.093 nan 8.230 nan 0.000 0.461 235 I N 0.732 121.289 120.570 -0.022 0.000 2.151 235 I HA -0.240 3.925 4.170 -0.009 0.000 0.243 235 I C -0.455 175.673 176.117 0.017 0.000 1.080 235 I CA 1.788 63.097 61.300 0.014 0.000 1.339 235 I CB -1.067 36.969 38.000 0.060 0.000 1.039 235 I HN 0.208 nan 8.210 nan 0.000 0.409 236 P HA -0.134 nan 4.420 nan 0.000 0.221 236 P C 1.703 179.010 177.300 0.012 0.000 1.150 236 P CA 0.956 64.065 63.100 0.016 0.000 0.800 236 P CB 0.071 31.776 31.700 0.009 0.000 0.787 237 L N -0.258 120.961 121.223 -0.007 0.000 2.109 237 L HA 0.057 4.392 4.340 -0.009 0.000 0.207 237 L C 2.187 179.051 176.870 -0.010 0.000 1.086 237 L CA 1.685 56.515 54.840 -0.016 0.000 0.760 237 L CB -1.501 40.530 42.059 -0.046 0.000 0.910 237 L HN -0.134 nan 8.230 nan 0.000 0.437 238 A N -0.456 122.356 122.820 -0.013 0.000 1.902 238 A HA -0.145 4.170 4.320 -0.009 0.000 0.217 238 A C 2.240 179.858 177.584 0.057 0.000 1.181 238 A CA 1.907 53.948 52.037 0.008 0.000 0.623 238 A CB -0.832 18.170 19.000 0.003 0.000 0.818 238 A HN 0.489 nan 8.150 nan 0.000 0.443 239 L N -1.363 119.895 121.223 0.060 0.000 2.141 239 L HA -0.109 4.226 4.340 -0.009 0.000 0.209 239 L C 2.762 179.686 176.870 0.090 0.000 1.094 239 L CA 1.373 56.264 54.840 0.085 0.000 0.763 239 L CB -0.438 41.663 42.059 0.071 0.000 0.908 239 L HN 0.428 nan 8.230 nan 0.000 0.437 240 R N 0.634 121.174 120.500 0.066 0.000 2.096 240 R HA -0.181 4.154 4.340 -0.009 0.000 0.235 240 R C 2.391 178.745 176.300 0.089 0.000 1.127 240 R CA 1.165 57.306 56.100 0.068 0.000 0.968 240 R CB -0.197 30.130 30.300 0.045 0.000 0.861 240 R HN 0.331 nan 8.270 nan 0.000 0.440 241 L N 0.608 121.885 121.223 0.089 0.000 2.042 241 L HA -0.179 4.156 4.340 -0.009 0.000 0.210 241 L C 2.031 178.985 176.870 0.141 0.000 1.076 241 L CA 1.523 56.431 54.840 0.114 0.000 0.749 241 L CB -0.159 41.971 42.059 0.119 0.000 0.893 241 L HN 0.246 nan 8.230 nan 0.000 0.432 242 I N -0.212 120.458 120.570 0.167 0.000 2.252 242 I HA -0.257 3.908 4.170 -0.009 0.000 0.245 242 I C 2.443 178.760 176.117 0.334 0.000 1.102 242 I CA 1.282 62.733 61.300 0.251 0.000 1.385 242 I CB -0.329 37.843 38.000 0.287 0.000 1.064 242 I HN 0.312 nan 8.210 nan 0.000 0.414 243 E N 0.733 121.075 120.200 0.236 0.000 2.077 243 E HA -0.247 4.098 4.350 -0.009 0.000 0.193 243 E C 2.060 178.792 176.600 0.221 0.000 0.989 243 E CA 1.261 57.793 56.400 0.221 0.000 0.800 243 E CB -0.088 29.688 29.700 0.127 0.000 0.746 243 E HN 0.530 nan 8.360 nan 0.000 0.452 244 E N 0.098 120.393 120.200 0.158 0.000 2.072 244 E HA -0.130 4.215 4.350 -0.009 0.000 0.191 244 E C 2.224 178.895 176.600 0.119 0.000 0.985 244 E CA 0.813 57.282 56.400 0.114 0.000 0.801 244 E CB -0.204 29.544 29.700 0.080 0.000 0.750 244 E HN 0.305 nan 8.360 nan 0.000 0.452 245 G N 0.630 109.501 108.800 0.118 0.000 2.440 245 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.218 245 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.218 245 G C 1.260 176.231 174.900 0.119 0.000 1.154 245 G CA 0.606 45.744 45.100 0.063 0.000 0.767 245 G HN 0.143 nan 8.290 nan 0.000 0.552 246 F N 1.621 121.666 119.950 0.159 0.000 2.186 246 F HA 0.071 4.593 4.527 -0.009 0.000 0.299 246 F C 3.036 178.948 175.800 0.186 0.000 1.090 246 F CA 0.993 59.106 58.000 0.188 0.000 1.307 246 F CB -0.188 38.880 39.000 0.114 0.000 1.019 246 F HN 0.236 nan 8.300 nan 0.000 0.489 247 A N 0.031 123.021 122.820 0.283 0.000 1.972 247 A HA -0.132 4.183 4.320 -0.009 0.000 0.219 247 A C 2.166 179.799 177.584 0.081 0.000 1.169 247 A CA 1.202 53.337 52.037 0.163 0.000 0.635 247 A CB -1.053 18.012 19.000 0.108 0.000 0.810 247 A HN 0.408 nan 8.150 nan 0.000 0.446 248 L N -2.193 119.049 121.223 0.031 0.000 2.265 248 L HA -0.153 4.182 4.340 -0.009 0.000 0.215 248 L C 1.126 177.758 176.870 -0.397 0.000 1.117 248 L CA 0.955 55.682 54.840 -0.188 0.000 0.782 248 L CB -0.360 41.530 42.059 -0.282 0.000 0.914 248 L HN 0.532 nan 8.230 nan 0.000 0.441 249 Y N -0.694 119.641 120.300 0.058 0.000 2.708 249 Y HA 0.328 4.873 4.550 -0.008 0.000 0.287 249 Y C 1.529 177.466 175.900 0.062 0.000 1.145 249 Y CA 0.086 58.220 58.100 0.057 0.000 1.249 249 Y CB 0.314 38.814 38.460 0.067 0.000 1.152 249 Y HN 0.162 nan 8.280 nan 0.000 0.532 250 G N 0.428 109.303 108.800 0.123 0.000 2.168 250 G HA2 -0.353 3.602 3.960 -0.009 0.000 0.257 250 G HA3 -0.353 3.602 3.960 -0.009 0.000 0.257 250 G C 0.246 175.232 174.900 0.144 0.000 0.997 250 G CA 0.487 45.649 45.100 0.105 0.000 0.708 250 G HN 0.491 nan 8.290 nan 0.000 0.520 251 D N -1.344 119.190 120.400 0.223 0.000 3.077 251 D HA -0.160 4.474 4.640 -0.009 0.000 0.217 251 D C 0.748 177.207 176.300 0.265 0.000 1.162 251 D CA 1.913 56.078 54.000 0.275 0.000 0.943 251 D CB -1.038 39.852 40.800 0.150 0.000 1.122 251 D HN 0.841 nan 8.370 nan 0.000 0.413 252 Q N -0.349 119.586 119.800 0.225 0.000 3.230 252 Q HA 0.268 4.603 4.340 -0.009 0.000 0.303 252 Q C -2.453 173.604 176.000 0.095 0.000 0.884 252 Q CA -1.254 54.636 55.803 0.146 0.000 0.859 252 Q CB 2.009 30.799 28.738 0.086 0.000 1.432 252 Q HN 0.144 nan 8.270 nan 0.000 0.403 253 P HA 0.162 nan 4.420 nan 0.000 0.274 253 P C -2.356 174.749 177.300 -0.324 0.000 1.260 253 P CA -1.038 61.918 63.100 -0.240 0.000 0.793 253 P CB -0.193 31.077 31.700 -0.716 0.000 1.048 254 P HA 0.060 nan 4.420 nan 0.000 0.275 254 P C -0.061 176.954 177.300 -0.474 0.000 1.270 254 P CA -0.011 62.764 63.100 -0.540 0.000 0.791 254 P CB -0.023 31.223 31.700 -0.756 0.000 1.089 255 F N -2.852 116.938 119.950 -0.266 0.000 2.953 255 F HA -0.209 4.313 4.527 -0.008 0.000 0.292 255 F C 0.668 176.369 175.800 -0.166 0.000 0.747 255 F CA 1.452 59.323 58.000 -0.215 0.000 1.222 255 F CB -2.856 35.972 39.000 -0.287 0.000 1.457 255 F HN 0.347 nan 8.300 nan 0.000 0.383 256 D N -0.632 119.751 120.400 -0.028 0.000 2.911 256 D HA -0.223 4.412 4.640 -0.009 0.000 0.227 256 D C 0.138 176.469 176.300 0.051 0.000 1.164 256 D CA 1.030 55.035 54.000 0.007 0.000 0.782 256 D CB -1.340 39.478 40.800 0.030 0.000 1.094 256 D HN 0.392 nan 8.370 nan 0.000 0.425 257 L N 0.449 121.680 121.223 0.014 0.000 2.455 257 L HA 0.112 4.447 4.340 -0.009 0.000 0.272 257 L C 1.175 178.227 176.870 0.303 0.000 1.174 257 L CA 0.314 55.231 54.840 0.130 0.000 0.869 257 L CB 0.838 42.798 42.059 -0.165 0.000 1.130 257 L HN -0.012 nan 8.230 nan 0.000 0.474 258 S N 3.032 118.951 115.700 0.365 0.000 2.429 258 S HA 0.150 4.615 4.470 -0.009 0.000 0.302 258 S C 0.912 175.529 174.600 0.029 0.000 1.115 258 S CA -0.810 57.510 58.200 0.200 0.000 1.095 258 S CB 1.137 64.423 63.200 0.144 0.000 0.987 258 S HN 0.756 nan 8.310 nan 0.000 0.474 259 K N 3.668 123.795 120.400 -0.455 0.000 2.044 259 K HA -0.175 4.140 4.320 -0.009 0.000 0.210 259 K C 0.706 177.050 176.600 -0.427 0.000 1.049 259 K CA 2.199 57.760 56.287 -1.210 0.000 0.927 259 K CB -0.277 31.704 32.500 -0.863 0.000 0.713 259 K HN 0.656 nan 8.250 nan 0.000 0.443 260 D N 0.777 121.068 120.400 -0.181 0.000 2.117 260 D HA -0.160 4.475 4.640 -0.009 0.000 0.197 260 D C 1.642 177.944 176.300 0.004 0.000 0.987 260 D CA 1.301 55.263 54.000 -0.064 0.000 0.829 260 D CB -0.483 40.298 40.800 -0.031 0.000 0.961 260 D HN 0.376 nan 8.370 nan 0.000 0.460 261 D N -0.587 119.838 120.400 0.042 0.000 2.123 261 D HA -0.171 4.464 4.640 -0.009 0.000 0.196 261 D C 1.794 178.115 176.300 0.035 0.000 0.992 261 D CA 0.888 54.922 54.000 0.056 0.000 0.833 261 D CB -0.236 40.617 40.800 0.088 0.000 0.954 261 D HN 0.110 nan 8.370 nan 0.000 0.455 262 F N -0.001 120.002 119.950 0.088 0.000 2.234 262 F HA 0.108 4.629 4.527 -0.009 0.000 0.296 262 F C 2.270 178.174 175.800 0.172 0.000 1.089 262 F CA 0.501 58.617 58.000 0.194 0.000 1.343 262 F CB -0.170 39.021 39.000 0.318 0.000 1.040 262 F HN -0.012 nan 8.300 nan 0.000 0.498 263 L N -0.635 120.704 121.223 0.193 0.000 2.056 263 L HA -0.239 4.096 4.340 -0.009 0.000 0.207 263 L C 2.359 179.295 176.870 0.109 0.000 1.078 263 L CA 1.356 56.276 54.840 0.132 0.000 0.749 263 L CB -0.711 41.379 42.059 0.051 0.000 0.901 263 L HN 0.167 nan 8.230 nan 0.000 0.433 264 Q N -1.211 118.638 119.800 0.082 0.000 2.084 264 Q HA -0.249 4.086 4.340 -0.009 0.000 0.202 264 Q C 2.097 178.130 176.000 0.054 0.000 0.978 264 Q CA 1.861 57.696 55.803 0.053 0.000 0.844 264 Q CB -0.262 28.496 28.738 0.032 0.000 0.898 264 Q HN 0.428 nan 8.270 nan 0.000 0.426 265 Y N 0.559 120.813 120.300 -0.076 0.000 2.114 265 Y HA -0.285 4.260 4.550 -0.009 0.000 0.284 265 Y C 2.734 178.602 175.900 -0.053 0.000 1.143 265 Y CA 1.814 59.830 58.100 -0.140 0.000 1.135 265 Y CB -0.270 38.017 38.460 -0.289 0.000 0.980 265 Y HN 0.013 nan 8.280 nan 0.000 0.499 266 S N -1.214 114.629 115.700 0.239 0.000 2.368 266 S HA -0.188 4.277 4.470 -0.009 0.000 0.225 266 S C 1.992 176.640 174.600 0.079 0.000 1.030 266 S CA 1.866 60.175 58.200 0.182 0.000 0.999 266 S CB -0.632 62.712 63.200 0.240 0.000 0.844 266 S HN 0.631 nan 8.310 nan 0.000 0.459 267 T N 1.121 115.718 114.554 0.071 0.000 2.684 267 T HA -0.144 4.200 4.350 -0.009 0.000 0.267 267 T C 1.507 176.224 174.700 0.027 0.000 1.036 267 T CA 1.754 63.886 62.100 0.054 0.000 1.148 267 T CB -0.689 68.207 68.868 0.048 0.000 0.863 267 T HN 0.618 nan 8.240 nan 0.000 0.436 268 D N 0.732 121.113 120.400 -0.031 0.000 2.123 268 D HA -0.121 4.514 4.640 -0.009 0.000 0.196 268 D C 2.189 178.445 176.300 -0.074 0.000 0.992 268 D CA 1.038 54.994 54.000 -0.073 0.000 0.833 268 D CB 0.031 40.733 40.800 -0.162 0.000 0.954 268 D HN 0.028 nan 8.370 nan 0.000 0.455 269 K N 0.027 120.350 120.400 -0.127 0.000 2.057 269 K HA -0.036 4.279 4.320 -0.009 0.000 0.207 269 K C 2.209 178.827 176.600 0.030 0.000 1.049 269 K CA 1.300 57.538 56.287 -0.082 0.000 0.931 269 K CB -0.959 31.493 32.500 -0.080 0.000 0.714 269 K HN 0.312 nan 8.250 nan 0.000 0.440 270 G N 0.896 109.731 108.800 0.060 0.000 2.402 270 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.216 270 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.216 270 G C 1.509 176.517 174.900 0.180 0.000 1.162 270 G CA 0.485 45.641 45.100 0.094 0.000 0.777 270 G HN 0.104 nan 8.290 nan 0.000 0.539 271 M N 0.436 120.166 119.600 0.216 0.000 2.175 271 M HA 0.078 4.553 4.480 -0.009 0.000 0.264 271 M C 2.457 178.967 176.300 0.349 0.000 1.063 271 M CA 0.861 56.365 55.300 0.339 0.000 1.119 271 M CB -0.980 31.716 32.600 0.159 0.000 1.377 271 M HN 0.171 nan 8.290 nan 0.000 0.415 272 R N -0.683 119.927 120.500 0.182 0.000 2.237 272 R HA -0.117 4.217 4.340 -0.009 0.000 0.219 272 R C 2.148 178.548 176.300 0.167 0.000 1.080 272 R CA 0.615 56.798 56.100 0.139 0.000 0.995 272 R CB -0.225 30.108 30.300 0.055 0.000 0.875 272 R HN 0.153 nan 8.270 nan 0.000 0.462 273 R N 0.581 121.185 120.500 0.173 0.000 2.096 273 R HA -0.090 4.245 4.340 -0.009 0.000 0.235 273 R C 1.540 177.925 176.300 0.141 0.000 1.127 273 R CA 1.552 57.721 56.100 0.115 0.000 0.968 273 R CB -0.595 29.720 30.300 0.025 0.000 0.861 273 R HN 0.097 nan 8.270 nan 0.000 0.440 274 F N -0.602 119.493 119.950 0.243 0.000 2.102 274 F HA -0.015 4.507 4.527 -0.008 0.000 0.298 274 F C 2.435 178.354 175.800 0.198 0.000 1.105 274 F CA 1.763 59.978 58.000 0.359 0.000 1.239 274 F CB -0.928 38.289 39.000 0.362 0.000 0.991 274 F HN 0.260 nan 8.300 nan 0.000 0.474 275 G N -1.005 107.989 108.800 0.324 0.000 2.422 275 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.218 275 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.218 275 G C 1.607 176.531 174.900 0.041 0.000 1.146 275 G CA 1.495 46.677 45.100 0.136 0.000 0.769 275 G HN 0.328 nan 8.290 nan 0.000 0.547 276 T N 1.199 115.781 114.554 0.046 0.000 2.962 276 T HA 0.021 4.366 4.350 -0.009 0.000 0.270 276 T C 2.112 176.767 174.700 -0.074 0.000 1.088 276 T CA 0.521 62.620 62.100 -0.002 0.000 1.127 276 T CB 0.104 68.989 68.868 0.028 0.000 0.883 276 T HN 0.146 nan 8.240 nan 0.000 0.493 277 I N 1.640 122.126 120.570 -0.140 0.000 2.927 277 I HA 0.045 4.210 4.170 -0.009 0.000 0.268 277 I C 2.651 178.621 176.117 -0.245 0.000 1.153 277 I CA 0.760 61.898 61.300 -0.269 0.000 1.459 277 I CB -1.352 36.212 38.000 -0.727 0.000 1.149 277 I HN 0.270 nan 8.210 nan 0.000 0.443 278 S N 2.679 118.218 115.700 -0.269 0.000 2.423 278 S HA -0.180 4.285 4.470 -0.009 0.000 0.231 278 S C 1.586 175.944 174.600 -0.403 0.000 1.014 278 S CA 1.243 59.059 58.200 -0.641 0.000 0.965 278 S CB -1.031 61.785 63.200 -0.639 0.000 0.785 278 S HN 0.587 nan 8.310 nan 0.000 0.495 279 N N 2.960 121.523 118.700 -0.229 0.000 2.443 279 N HA 0.065 4.799 4.740 -0.009 0.000 0.184 279 N C 1.357 176.774 175.510 -0.155 0.000 1.037 279 N CA 1.167 54.119 53.050 -0.163 0.000 0.896 279 N CB -0.717 37.711 38.487 -0.098 0.000 0.959 279 N HN 0.559 nan 8.380 nan 0.000 0.442 280 A N 0.141 122.855 122.820 -0.176 0.000 2.123 280 A HA 0.085 4.400 4.320 -0.009 0.000 0.214 280 A C 0.980 178.476 177.584 -0.146 0.000 1.152 280 A CA -0.226 51.727 52.037 -0.140 0.000 0.728 280 A CB -0.333 18.587 19.000 -0.135 0.000 0.814 280 A HN 0.234 nan 8.150 nan 0.000 0.464 281 R N -0.504 119.869 120.500 -0.212 0.000 2.458 281 R HA 0.315 4.650 4.340 -0.009 0.000 0.303 281 R C 1.235 177.452 176.300 -0.137 0.000 1.013 281 R CA 0.740 56.721 56.100 -0.199 0.000 1.026 281 R CB -0.069 30.035 30.300 -0.326 0.000 0.948 281 R HN 0.611 nan 8.270 nan 0.000 0.417 282 G N 2.696 111.440 108.800 -0.093 0.000 2.176 282 G HA2 -0.326 3.629 3.960 -0.009 0.000 0.253 282 G HA3 -0.326 3.629 3.960 -0.009 0.000 0.253 282 G C 0.150 175.016 174.900 -0.057 0.000 0.979 282 G CA -0.195 44.863 45.100 -0.069 0.000 0.641 282 G HN 0.545 nan 8.290 nan 0.000 0.530 283 R N 0.985 121.447 120.500 -0.063 0.000 2.390 283 R HA 0.419 4.754 4.340 -0.009 0.000 0.291 283 R C -2.380 173.896 176.300 -0.040 0.000 1.070 283 R CA -1.632 54.438 56.100 -0.051 0.000 1.014 283 R CB 0.440 30.706 30.300 -0.057 0.000 1.007 283 R HN 0.093 nan 8.270 nan 0.000 0.466 284 P HA -0.116 nan 4.420 nan 0.000 0.264 284 P C 1.042 178.326 177.300 -0.026 0.000 1.183 284 P CA 0.076 63.162 63.100 -0.023 0.000 0.763 284 P CB 0.582 32.272 31.700 -0.017 0.000 0.807 285 V N 1.629 121.526 119.914 -0.027 0.000 2.626 285 V HA -0.200 3.914 4.120 -0.009 0.000 0.252 285 V C 1.922 178.005 176.094 -0.018 0.000 1.067 285 V CA 1.829 64.107 62.300 -0.037 0.000 1.081 285 V CB -1.873 29.925 31.823 -0.041 0.000 0.686 285 V HN 0.506 nan 8.190 nan 0.000 0.468 286 A N 0.564 123.380 122.820 -0.008 0.000 1.978 286 A HA -0.215 4.099 4.320 -0.009 0.000 0.220 286 A C 2.128 179.719 177.584 0.010 0.000 1.170 286 A CA 1.990 54.030 52.037 0.004 0.000 0.636 286 A CB -0.613 18.388 19.000 0.002 0.000 0.810 286 A HN 0.717 nan 8.150 nan 0.000 0.448 287 E N -1.016 119.185 120.200 0.002 0.000 2.347 287 E HA -0.006 4.339 4.350 -0.009 0.000 0.196 287 E C 1.402 178.013 176.600 0.017 0.000 1.008 287 E CA 0.779 57.182 56.400 0.005 0.000 0.852 287 E CB -0.070 29.626 29.700 -0.008 0.000 0.783 287 E HN 0.753 nan 8.360 nan 0.000 0.505 288 I N -0.030 120.550 120.570 0.018 0.000 3.445 288 I HA 0.039 4.204 4.170 -0.009 0.000 0.288 288 I C 0.495 176.699 176.117 0.145 0.000 1.198 288 I CA 0.099 61.426 61.300 0.046 0.000 1.417 288 I CB 0.701 38.684 38.000 -0.029 0.000 1.205 288 I HN -0.092 nan 8.210 nan 0.000 0.448 289 D N 0.272 120.736 120.400 0.106 0.000 2.738 289 D HA 0.469 5.104 4.640 -0.009 0.000 0.237 289 D C -0.145 176.220 176.300 0.108 0.000 1.123 289 D CA -0.093 54.021 54.000 0.191 0.000 0.856 289 D CB 1.816 42.664 40.800 0.080 0.000 1.552 289 D HN 0.010 nan 8.370 nan 0.000 0.480 290 V N 0.000 119.984 119.914 0.116 0.000 2.409 290 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 290 V CA 0.000 62.330 62.300 0.050 0.000 1.235 290 V CB 0.000 31.845 31.823 0.037 0.000 1.184 290 V HN 0.000 nan 8.190 nan 0.000 0.556