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 2nua_1_D DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNVPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGHAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.664 174.600 0.106 0.000 1.055 1 S CA 0.000 58.286 58.200 0.144 0.000 1.107 1 S CB 0.000 63.267 63.200 0.111 0.000 0.593 2 I N -0.887 119.734 120.570 0.085 0.000 3.067 2 I HA 0.701 4.871 4.170 -0.000 0.000 0.312 2 I C 1.063 177.157 176.117 -0.038 0.000 1.073 2 I CA -1.464 59.821 61.300 -0.026 0.000 1.016 2 I CB 1.135 39.018 38.000 -0.194 0.000 1.227 2 I HN 0.897 nan 8.210 nan 0.000 0.456 3 L N 0.389 121.571 121.223 -0.067 0.000 3.459 3 L HA -0.312 4.028 4.340 -0.000 0.000 0.341 3 L C 0.430 177.283 176.870 -0.028 0.000 4.327 3 L CA 2.333 57.138 54.840 -0.058 0.000 0.827 3 L CB -1.430 40.585 42.059 -0.074 0.000 3.452 3 L HN 0.846 nan 8.230 nan 0.000 0.712 4 I N -3.094 117.471 120.570 -0.007 0.000 3.343 4 I HA 0.827 4.996 4.170 -0.000 0.000 0.315 4 I C -1.162 174.970 176.117 0.024 0.000 1.153 4 I CA -0.361 60.943 61.300 0.005 0.000 0.952 4 I CB 2.270 40.273 38.000 0.006 0.000 1.287 4 I HN 0.282 nan 8.210 nan 0.000 0.472 5 D N -0.525 119.892 120.400 0.028 0.000 2.879 5 D HA 0.148 4.788 4.640 -0.000 0.000 0.346 5 D C 0.044 176.367 176.300 0.038 0.000 1.390 5 D CA -0.441 53.582 54.000 0.039 0.000 0.838 5 D CB 0.741 41.561 40.800 0.032 0.000 1.416 5 D HN 0.705 nan 8.370 nan 0.000 0.493 6 K N -0.487 119.934 120.400 0.036 0.000 2.160 6 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 6 K C 0.814 177.427 176.600 0.021 0.000 1.047 6 K CA 1.437 57.741 56.287 0.029 0.000 0.930 6 K CB -0.503 32.008 32.500 0.019 0.000 0.720 6 K HN 0.258 nan 8.250 nan 0.000 0.450 7 N N 0.648 119.359 118.700 0.017 0.000 2.376 7 N HA -0.036 4.704 4.740 -0.000 0.000 0.177 7 N C -0.057 175.457 175.510 0.008 0.000 1.024 7 N CA 0.696 53.752 53.050 0.010 0.000 0.893 7 N CB -0.178 38.313 38.487 0.007 0.000 0.980 7 N HN 0.161 nan 8.380 nan 0.000 0.439 8 T N 2.389 116.949 114.554 0.009 0.000 2.800 8 T HA -0.030 4.320 4.350 -0.000 0.000 0.283 8 T C 0.457 175.159 174.700 0.003 0.000 0.999 8 T CA 0.728 62.830 62.100 0.003 0.000 1.176 8 T CB 0.246 69.117 68.868 0.005 0.000 0.973 8 T HN 0.017 nan 8.240 nan 0.000 0.519 9 K N 2.808 123.204 120.400 -0.007 0.000 2.211 9 K HA 0.544 4.864 4.320 -0.000 0.000 0.275 9 K C -0.731 175.857 176.600 -0.020 0.000 1.024 9 K CA -0.545 55.735 56.287 -0.011 0.000 0.887 9 K CB 1.264 33.754 32.500 -0.017 0.000 1.084 9 K HN 0.301 nan 8.250 nan 0.000 0.463 10 V N 5.282 125.185 119.914 -0.018 0.000 2.604 10 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 10 V C -0.209 175.854 176.094 -0.052 0.000 1.043 10 V CA -0.962 61.323 62.300 -0.026 0.000 0.888 10 V CB 1.461 33.283 31.823 -0.001 0.000 0.995 10 V HN 0.662 nan 8.190 nan 0.000 0.429 11 I N 1.277 121.806 120.570 -0.068 0.000 2.693 11 I HA 0.781 4.951 4.170 -0.000 0.000 0.303 11 I C -0.454 175.619 176.117 -0.073 0.000 1.025 11 I CA -0.490 60.744 61.300 -0.109 0.000 1.086 11 I CB 1.907 39.837 38.000 -0.117 0.000 1.268 11 I HN 0.665 nan 8.210 nan 0.000 0.440 12 C N 4.861 124.091 119.300 -0.116 0.000 2.319 12 C HA 0.458 4.918 4.460 -0.000 0.000 0.323 12 C C -0.121 174.952 174.990 0.139 0.000 1.277 12 C CA -0.156 58.902 59.018 0.066 0.000 1.517 12 C CB 0.839 28.713 27.740 0.224 0.000 2.206 12 C HN 0.910 nan 8.230 nan 0.000 0.486 13 Q N 3.161 123.049 119.800 0.147 0.000 2.279 13 Q HA 0.471 4.811 4.340 -0.000 0.000 0.256 13 Q C 0.950 177.086 176.000 0.227 0.000 0.937 13 Q CA 0.711 56.602 55.803 0.146 0.000 0.933 13 Q CB 1.448 30.232 28.738 0.076 0.000 1.189 13 Q HN 1.279 nan 8.270 nan 0.000 0.417 14 G N 2.385 111.317 108.800 0.220 0.000 2.171 14 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.238 14 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.238 14 G C 0.061 175.127 174.900 0.276 0.000 1.039 14 G CA 0.031 45.261 45.100 0.216 0.000 0.759 14 G HN 0.707 nan 8.290 nan 0.000 0.501 15 F N 1.772 121.784 119.950 0.102 0.000 2.216 15 F HA 0.015 4.542 4.527 -0.000 0.000 0.300 15 F C 2.523 178.293 175.800 -0.049 0.000 1.085 15 F CA 2.439 60.493 58.000 0.090 0.000 1.326 15 F CB -0.149 38.922 39.000 0.118 0.000 1.027 15 F HN 0.376 nan 8.300 nan 0.000 0.497 16 T N -1.853 112.565 114.554 -0.227 0.000 3.188 16 T HA 0.413 4.762 4.350 -0.000 0.000 0.250 16 T C 0.950 175.493 174.700 -0.261 0.000 1.077 16 T CA 0.126 61.908 62.100 -0.530 0.000 0.967 16 T CB -0.742 67.872 68.868 -0.423 0.000 1.006 16 T HN 0.244 nan 8.240 nan 0.000 0.552 17 G N 0.483 109.216 108.800 -0.112 0.000 2.502 17 G HA2 0.458 4.417 3.960 -0.000 0.000 0.305 17 G HA3 0.458 4.417 3.960 -0.000 0.000 0.305 17 G C 0.764 175.645 174.900 -0.031 0.000 1.190 17 G CA -0.458 44.621 45.100 -0.036 0.000 0.933 17 G HN 0.170 nan 8.290 nan 0.000 0.503 18 S N 0.014 115.713 115.700 -0.002 0.000 2.377 18 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 18 S C 2.446 177.059 174.600 0.021 0.000 1.042 18 S CA 1.512 59.715 58.200 0.006 0.000 1.086 18 S CB -0.274 62.929 63.200 0.005 0.000 0.995 18 S HN 0.593 nan 8.310 nan 0.000 0.428 19 Q N 0.590 120.408 119.800 0.030 0.000 2.119 19 Q HA 0.022 4.361 4.340 -0.000 0.000 0.201 19 Q C 2.455 178.284 176.000 -0.284 0.000 0.972 19 Q CA 1.450 57.269 55.803 0.026 0.000 0.847 19 Q CB -1.195 27.612 28.738 0.115 0.000 0.903 19 Q HN 0.625 nan 8.270 nan 0.000 0.433 20 G N 0.302 108.945 108.800 -0.262 0.000 2.418 20 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 20 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 20 G C 1.468 176.302 174.900 -0.109 0.000 1.158 20 G CA 1.404 46.337 45.100 -0.278 0.000 0.771 20 G HN 0.335 nan 8.290 nan 0.000 0.545 21 T N 0.842 115.353 114.554 -0.071 0.000 2.639 21 T HA -0.113 4.237 4.350 -0.000 0.000 0.261 21 T C 1.933 176.610 174.700 -0.038 0.000 1.053 21 T CA 1.178 63.265 62.100 -0.022 0.000 1.158 21 T CB -0.424 68.473 68.868 0.049 0.000 0.863 21 T HN 0.192 nan 8.240 nan 0.000 0.413 22 F N 1.969 121.822 119.950 -0.162 0.000 2.063 22 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 22 F C 2.490 178.111 175.800 -0.298 0.000 1.109 22 F CA 1.762 59.618 58.000 -0.240 0.000 1.212 22 F CB -0.465 38.342 39.000 -0.322 0.000 0.973 22 F HN 0.324 nan 8.300 nan 0.000 0.480 23 H N -1.343 117.606 119.070 -0.200 0.000 2.502 23 H HA 0.035 4.591 4.556 -0.000 0.000 0.283 23 H C 2.477 177.729 175.328 -0.126 0.000 1.015 23 H CA 1.149 57.060 56.048 -0.229 0.000 1.298 23 H CB -0.284 29.420 29.762 -0.097 0.000 1.411 23 H HN 0.279 nan 8.280 nan 0.000 0.556 24 S N 0.560 116.282 115.700 0.037 0.000 2.402 24 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 24 S C 1.952 176.590 174.600 0.062 0.000 1.021 24 S CA 0.841 59.145 58.200 0.173 0.000 0.974 24 S CB 0.085 63.543 63.200 0.429 0.000 0.800 24 S HN 0.543 nan 8.310 nan 0.000 0.484 25 E N 0.865 121.016 120.200 -0.082 0.000 2.077 25 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 25 E C 2.320 178.840 176.600 -0.133 0.000 0.989 25 E CA 0.900 57.224 56.400 -0.128 0.000 0.800 25 E CB -0.109 29.457 29.700 -0.223 0.000 0.746 25 E HN 0.384 nan 8.360 nan 0.000 0.452 26 Q N 0.345 120.003 119.800 -0.236 0.000 2.084 26 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 26 Q C 2.212 178.209 176.000 -0.005 0.000 0.978 26 Q CA 1.521 57.225 55.803 -0.165 0.000 0.844 26 Q CB -0.482 28.109 28.738 -0.245 0.000 0.898 26 Q HN 0.280 nan 8.270 nan 0.000 0.426 27 A N 0.707 123.546 122.820 0.031 0.000 1.930 27 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 27 A C 2.222 179.873 177.584 0.113 0.000 1.175 27 A CA 0.834 52.924 52.037 0.088 0.000 0.627 27 A CB -0.588 18.476 19.000 0.107 0.000 0.815 27 A HN 0.283 nan 8.150 nan 0.000 0.443 28 I N -0.232 120.383 120.570 0.076 0.000 2.142 28 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 28 I C 2.906 179.058 176.117 0.058 0.000 1.078 28 I CA 1.190 62.528 61.300 0.064 0.000 1.343 28 I CB -0.257 37.770 38.000 0.044 0.000 1.046 28 I HN 0.353 nan 8.210 nan 0.000 0.405 29 A N -0.680 122.166 122.820 0.043 0.000 2.067 29 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 29 A C 2.098 179.735 177.584 0.088 0.000 1.158 29 A CA 1.172 53.233 52.037 0.040 0.000 0.661 29 A CB -0.796 18.212 19.000 0.013 0.000 0.801 29 A HN 0.567 nan 8.150 nan 0.000 0.452 30 Y N -0.117 120.178 120.300 -0.009 0.000 2.490 30 Y HA 0.305 4.854 4.550 -0.000 0.000 0.281 30 Y C 1.538 177.439 175.900 0.002 0.000 1.174 30 Y CA 0.454 58.553 58.100 -0.000 0.000 1.295 30 Y CB -0.035 38.425 38.460 0.001 0.000 1.062 30 Y HN 0.452 nan 8.280 nan 0.000 0.522 31 G N 0.514 109.358 108.800 0.072 0.000 2.132 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.234 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.234 31 G C 0.179 175.121 174.900 0.070 0.000 0.989 31 G CA 0.319 45.431 45.100 0.021 0.000 0.676 31 G HN 0.332 nan 8.290 nan 0.000 0.522 32 T N 0.954 115.587 114.554 0.130 0.000 2.884 32 T HA 0.353 4.703 4.350 -0.000 0.000 0.298 32 T C 0.833 175.574 174.700 0.067 0.000 0.998 32 T CA 0.088 62.255 62.100 0.112 0.000 1.124 32 T CB 0.979 69.919 68.868 0.120 0.000 0.931 32 T HN 0.283 nan 8.240 nan 0.000 0.531 33 K N 3.664 124.093 120.400 0.047 0.000 2.083 33 K HA 0.140 4.460 4.320 -0.000 0.000 0.246 33 K C -0.066 176.547 176.600 0.021 0.000 1.160 33 K CA -0.112 56.193 56.287 0.030 0.000 1.060 33 K CB -0.008 32.503 32.500 0.019 0.000 1.417 33 K HN 0.316 nan 8.250 nan 0.000 0.329 34 M N 3.086 122.703 119.600 0.028 0.000 2.135 34 M HA 0.014 4.494 4.480 -0.000 0.000 0.345 34 M C 1.098 177.393 176.300 -0.008 0.000 1.340 34 M CA 0.014 55.318 55.300 0.006 0.000 1.162 34 M CB 0.768 33.390 32.600 0.037 0.000 1.570 34 M HN 0.269 nan 8.290 nan 0.000 0.454 35 V N 0.950 120.848 119.914 -0.027 0.000 3.647 35 V HA 0.628 4.748 4.120 -0.000 0.000 0.279 35 V C 0.683 176.786 176.094 0.015 0.000 1.314 35 V CA 0.676 62.975 62.300 -0.002 0.000 1.125 35 V CB -0.418 31.404 31.823 -0.002 0.000 0.907 35 V HN 0.929 nan 8.190 nan 0.000 0.434 36 G N -1.663 107.084 108.800 -0.089 0.000 2.356 36 G HA2 0.529 4.489 3.960 -0.000 0.000 0.300 36 G HA3 0.529 4.489 3.960 -0.000 0.000 0.300 36 G C -0.585 174.082 174.900 -0.389 0.000 1.331 36 G CA -0.062 44.977 45.100 -0.100 0.000 0.905 36 G HN 1.049 nan 8.290 nan 0.000 0.587 37 G N -1.999 106.590 108.800 -0.351 0.000 2.725 37 G HA2 0.818 4.778 3.960 -0.000 0.000 0.288 37 G HA3 0.818 4.778 3.960 -0.000 0.000 0.288 37 G C -1.543 173.463 174.900 0.176 0.000 1.399 37 G CA -0.194 44.715 45.100 -0.318 0.000 0.859 37 G HN 1.469 nan 8.290 nan 0.000 0.479 38 V N -0.100 119.925 119.914 0.185 0.000 2.531 38 V HA 0.758 4.878 4.120 -0.000 0.000 0.301 38 V C -0.428 175.768 176.094 0.169 0.000 1.034 38 V CA -0.597 61.822 62.300 0.199 0.000 0.865 38 V CB 1.835 33.728 31.823 0.117 0.000 0.995 38 V HN 0.778 nan 8.190 nan 0.000 0.424 39 T N 5.857 120.492 114.554 0.136 0.000 3.187 39 T HA 0.335 4.685 4.350 -0.000 0.000 0.328 39 T C -2.881 171.841 174.700 0.037 0.000 0.951 39 T CA -1.007 61.136 62.100 0.072 0.000 1.049 39 T CB 1.819 70.718 68.868 0.052 0.000 1.015 39 T HN 0.366 nan 8.240 nan 0.000 0.461 40 P HA 0.157 nan 4.420 nan 0.000 0.257 40 P C 1.108 178.400 177.300 -0.014 0.000 1.162 40 P CA 1.496 64.595 63.100 -0.002 0.000 0.762 40 P CB 0.184 31.864 31.700 -0.033 0.000 0.753 41 G N 3.199 111.997 108.800 -0.003 0.000 2.213 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 41 G C 0.722 175.616 174.900 -0.010 0.000 0.991 41 G CA -0.092 45.002 45.100 -0.011 0.000 0.629 41 G HN 0.541 nan 8.290 nan 0.000 0.517 42 K N 0.767 121.166 120.400 -0.003 0.000 2.438 42 K HA 0.369 4.689 4.320 -0.000 0.000 0.205 42 K C 1.258 177.853 176.600 -0.009 0.000 1.033 42 K CA 0.149 56.430 56.287 -0.009 0.000 1.089 42 K CB 1.114 33.605 32.500 -0.016 0.000 0.857 42 K HN 0.381 nan 8.250 nan 0.000 0.522 43 G N -0.051 108.751 108.800 0.002 0.000 2.441 43 G HA2 0.333 4.293 3.960 -0.000 0.000 0.243 43 G HA3 0.333 4.293 3.960 -0.000 0.000 0.243 43 G C 0.898 175.764 174.900 -0.057 0.000 1.281 43 G CA 0.576 45.666 45.100 -0.016 0.000 0.854 43 G HN 0.316 nan 8.290 nan 0.000 0.560 44 G N 0.678 109.398 108.800 -0.134 0.000 2.213 44 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.226 44 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.226 44 G C 0.686 175.528 174.900 -0.097 0.000 0.992 44 G CA 1.007 46.041 45.100 -0.110 0.000 0.632 44 G HN 1.713 nan 8.290 nan 0.000 0.511 45 T N -0.928 113.575 114.554 -0.086 0.000 2.923 45 T HA 0.754 5.104 4.350 -0.000 0.000 0.281 45 T C 0.161 174.838 174.700 -0.038 0.000 0.995 45 T CA 0.539 62.613 62.100 -0.044 0.000 0.985 45 T CB 2.057 70.915 68.868 -0.016 0.000 1.114 45 T HN 1.329 nan 8.240 nan 0.000 0.548 46 T N -1.058 113.505 114.554 0.015 0.000 2.893 46 T HA 0.614 4.964 4.350 -0.000 0.000 0.291 46 T C -1.211 173.579 174.700 0.149 0.000 1.028 46 T CA -0.763 61.373 62.100 0.060 0.000 0.995 46 T CB 1.408 70.290 68.868 0.024 0.000 1.051 46 T HN 1.041 nan 8.240 nan 0.000 0.470 47 H N 1.980 121.111 119.070 0.103 0.000 2.771 47 H HA 0.517 5.073 4.556 -0.000 0.000 0.361 47 H C 0.357 175.740 175.328 0.093 0.000 1.108 47 H CA -1.145 54.922 56.048 0.032 0.000 1.201 47 H CB 0.994 30.700 29.762 -0.092 0.000 1.681 47 H HN 0.858 nan 8.280 nan 0.000 0.534 48 L N 4.004 124.918 121.223 -0.515 0.000 3.839 48 L HA -0.262 4.078 4.340 -0.000 0.000 0.416 48 L C 0.933 177.779 176.870 -0.040 0.000 1.195 48 L CA 0.957 55.617 54.840 -0.301 0.000 0.946 48 L CB -1.561 40.338 42.059 -0.266 0.000 1.891 48 L HN 1.164 nan 8.230 nan 0.000 0.963 49 G N -0.128 108.660 108.800 -0.019 0.000 2.273 49 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.280 49 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.280 49 G C -0.157 174.783 174.900 0.068 0.000 1.047 49 G CA 0.642 45.755 45.100 0.022 0.000 0.869 49 G HN 0.399 nan 8.290 nan 0.000 0.502 50 L N -0.398 120.903 121.223 0.129 0.000 2.415 50 L HA 0.562 4.901 4.340 -0.000 0.000 0.256 50 L C -2.209 174.733 176.870 0.119 0.000 1.010 50 L CA -2.584 52.338 54.840 0.136 0.000 0.826 50 L CB 3.011 45.175 42.059 0.174 0.000 1.405 50 L HN -0.094 nan 8.230 nan 0.000 0.410 51 P HA 0.120 nan 4.420 nan 0.000 0.276 51 P C -0.963 176.181 177.300 -0.259 0.000 1.230 51 P CA -0.148 62.828 63.100 -0.206 0.000 0.776 51 P CB 1.485 33.000 31.700 -0.307 0.000 0.888 52 V N 5.100 124.832 119.914 -0.303 0.000 2.398 52 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 52 V C 0.105 175.998 176.094 -0.335 0.000 1.026 52 V CA -0.207 62.043 62.300 -0.083 0.000 0.868 52 V CB 0.413 32.287 31.823 0.085 0.000 0.982 52 V HN 0.370 nan 8.190 nan 0.000 0.443 53 F N 2.399 122.379 119.950 0.050 0.000 2.557 53 F HA 0.548 5.075 4.527 -0.000 0.000 0.336 53 F C 1.281 177.094 175.800 0.022 0.000 1.058 53 F CA -1.012 57.003 58.000 0.025 0.000 0.988 53 F CB 1.064 40.068 39.000 0.007 0.000 1.275 53 F HN 0.283 nan 8.300 nan 0.000 0.488 54 N N -0.667 118.161 118.700 0.213 0.000 2.368 54 N HA -0.015 4.725 4.740 -0.000 0.000 0.176 54 N C 0.362 175.928 175.510 0.094 0.000 1.021 54 N CA 0.991 54.108 53.050 0.112 0.000 0.888 54 N CB 0.102 38.632 38.487 0.072 0.000 0.995 54 N HN 0.736 nan 8.380 nan 0.000 0.437 55 T N -3.042 111.574 114.554 0.103 0.000 2.916 55 T HA 0.422 4.772 4.350 -0.000 0.000 0.292 55 T C 1.321 176.022 174.700 0.002 0.000 1.055 55 T CA -0.790 61.336 62.100 0.043 0.000 1.009 55 T CB 1.789 70.671 68.868 0.023 0.000 1.118 55 T HN -0.241 nan 8.240 nan 0.000 0.497 56 V N 1.873 121.771 119.914 -0.027 0.000 2.358 56 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 56 V C 3.020 179.035 176.094 -0.132 0.000 1.047 56 V CA 1.653 63.905 62.300 -0.079 0.000 1.035 56 V CB -0.906 30.884 31.823 -0.055 0.000 0.658 56 V HN 0.883 nan 8.190 nan 0.000 0.452 57 R N -0.073 120.373 120.500 -0.089 0.000 2.103 57 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 57 R C 2.372 178.592 176.300 -0.134 0.000 1.142 57 R CA 2.061 58.105 56.100 -0.093 0.000 0.960 57 R CB -0.290 29.980 30.300 -0.051 0.000 0.858 57 R HN 0.665 nan 8.270 nan 0.000 0.439 58 E N -0.157 119.970 120.200 -0.121 0.000 2.085 58 E HA -0.206 4.143 4.350 -0.000 0.000 0.194 58 E C 2.008 178.331 176.600 -0.463 0.000 0.994 58 E CA 1.253 57.578 56.400 -0.124 0.000 0.801 58 E CB -0.149 29.597 29.700 0.076 0.000 0.743 58 E HN 0.380 nan 8.360 nan 0.000 0.453 59 A N 1.125 123.449 122.820 -0.828 0.000 1.877 59 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 59 A C 2.560 179.753 177.584 -0.651 0.000 1.186 59 A CA 1.243 52.429 52.037 -1.417 0.000 0.620 59 A CB -0.716 17.678 19.000 -1.010 0.000 0.822 59 A HN 0.113 nan 8.150 nan 0.000 0.443 60 V N -0.045 119.646 119.914 -0.371 0.000 2.295 60 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 60 V C 3.050 179.039 176.094 -0.175 0.000 1.049 60 V CA 2.020 64.189 62.300 -0.219 0.000 1.024 60 V CB -1.309 30.426 31.823 -0.147 0.000 0.648 60 V HN 0.610 nan 8.190 nan 0.000 0.447 61 A N -0.166 122.556 122.820 -0.164 0.000 1.933 61 A HA -0.044 4.275 4.320 -0.000 0.000 0.218 61 A C 2.317 179.851 177.584 -0.084 0.000 1.175 61 A CA 1.972 53.949 52.037 -0.099 0.000 0.628 61 A CB -0.600 18.358 19.000 -0.070 0.000 0.814 61 A HN 0.585 nan 8.150 nan 0.000 0.444 62 A N -1.056 121.684 122.820 -0.133 0.000 2.072 62 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 62 A C 2.095 179.671 177.584 -0.014 0.000 1.156 62 A CA 2.047 54.067 52.037 -0.028 0.000 0.701 62 A CB -0.461 18.602 19.000 0.105 0.000 0.816 62 A HN 0.791 nan 8.150 nan 0.000 0.458 63 T N -6.600 107.899 114.554 -0.092 0.000 2.986 63 T HA 0.408 4.758 4.350 -0.000 0.000 0.264 63 T C 1.376 176.044 174.700 -0.053 0.000 0.964 63 T CA 1.119 63.191 62.100 -0.047 0.000 0.895 63 T CB 0.148 68.985 68.868 -0.052 0.000 1.163 63 T HN 1.622 nan 8.240 nan 0.000 0.517 64 G N 2.011 110.766 108.800 -0.075 0.000 2.166 64 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.260 64 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.260 64 G C 0.463 175.328 174.900 -0.059 0.000 0.986 64 G CA 0.190 45.255 45.100 -0.059 0.000 0.683 64 G HN 1.326 nan 8.290 nan 0.000 0.527 65 A N -0.579 122.196 122.820 -0.076 0.000 2.507 65 A HA 0.615 4.934 4.320 -0.000 0.000 0.235 65 A C 1.552 179.097 177.584 -0.064 0.000 1.070 65 A CA 1.651 53.648 52.037 -0.067 0.000 0.768 65 A CB 0.287 19.237 19.000 -0.084 0.000 1.011 65 A HN 1.465 nan 8.150 nan 0.000 0.502 66 T N -1.779 112.745 114.554 -0.050 0.000 2.958 66 T HA 0.551 4.900 4.350 -0.000 0.000 0.256 66 T C 0.436 175.108 174.700 -0.047 0.000 0.983 66 T CA 0.579 62.651 62.100 -0.047 0.000 0.924 66 T CB 0.024 68.870 68.868 -0.037 0.000 1.136 66 T HN 1.423 nan 8.240 nan 0.000 0.506 67 A N 1.077 123.871 122.820 -0.044 0.000 2.355 67 A HA 0.838 5.157 4.320 -0.000 0.000 0.324 67 A C -0.338 177.219 177.584 -0.045 0.000 1.117 67 A CA -0.702 51.309 52.037 -0.043 0.000 0.785 67 A CB 1.827 20.806 19.000 -0.034 0.000 1.254 67 A HN 0.281 nan 8.150 nan 0.000 0.453 68 S N 0.611 116.282 115.700 -0.047 0.000 2.536 68 S HA 0.636 5.106 4.470 -0.000 0.000 0.287 68 S C -1.387 173.183 174.600 -0.050 0.000 1.101 68 S CA -0.467 57.707 58.200 -0.045 0.000 0.950 68 S CB 1.531 64.703 63.200 -0.046 0.000 1.056 68 S HN 1.711 nan 8.310 nan 0.000 0.481 69 V N 6.125 126.015 119.914 -0.040 0.000 2.495 69 V HA 0.644 4.764 4.120 -0.000 0.000 0.298 69 V C -0.960 175.056 176.094 -0.131 0.000 1.031 69 V CA -0.827 61.413 62.300 -0.102 0.000 0.871 69 V CB 1.331 33.118 31.823 -0.061 0.000 0.988 69 V HN 0.909 nan 8.190 nan 0.000 0.432 70 I N 7.067 127.493 120.570 -0.240 0.000 2.354 70 I HA 0.377 4.546 4.170 -0.000 0.000 0.292 70 I C -0.979 174.941 176.117 -0.328 0.000 0.989 70 I CA -0.314 60.882 61.300 -0.173 0.000 1.188 70 I CB 1.443 39.391 38.000 -0.088 0.000 1.342 70 I HN 0.652 nan 8.210 nan 0.000 0.457 71 Y N 5.090 125.445 120.300 0.091 0.000 2.699 71 Y HA 0.326 4.876 4.550 -0.000 0.000 0.282 71 Y C 0.018 175.982 175.900 0.107 0.000 1.058 71 Y CA -0.374 57.787 58.100 0.102 0.000 1.194 71 Y CB 0.738 39.281 38.460 0.138 0.000 1.193 71 Y HN 0.215 nan 8.280 nan 0.000 0.562 72 V N 2.442 122.467 119.914 0.185 0.000 2.509 72 V HA 0.305 4.425 4.120 -0.000 0.000 0.284 72 V C -2.065 174.144 176.094 0.191 0.000 1.047 72 V CA -2.341 60.076 62.300 0.195 0.000 0.952 72 V CB 1.420 33.348 31.823 0.175 0.000 0.988 72 V HN 0.094 nan 8.190 nan 0.000 0.469 73 P HA 0.059 nan 4.420 nan 0.000 0.266 73 P C 0.678 178.011 177.300 0.055 0.000 1.195 73 P CA 0.308 63.503 63.100 0.158 0.000 0.768 73 P CB 0.652 32.478 31.700 0.210 0.000 0.838 74 A N 6.266 129.073 122.820 -0.021 0.000 1.929 74 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 74 A C -0.385 177.088 177.584 -0.186 0.000 1.211 74 A CA 2.169 54.160 52.037 -0.076 0.000 0.657 74 A CB -2.646 16.310 19.000 -0.073 0.000 0.827 74 A HN 0.532 nan 8.150 nan 0.000 0.462 75 P HA -0.116 nan 4.420 nan 0.000 0.224 75 P C 0.232 177.053 177.300 -0.799 0.000 1.142 75 P CA 1.057 63.749 63.100 -0.681 0.000 0.778 75 P CB -0.131 30.957 31.700 -1.019 0.000 0.764 76 F N -4.792 115.163 119.950 0.009 0.000 2.798 76 F HA 0.206 4.733 4.527 -0.000 0.000 0.328 76 F C 1.811 177.614 175.800 0.005 0.000 1.098 76 F CA -0.444 57.562 58.000 0.009 0.000 1.172 76 F CB -1.144 37.866 39.000 0.017 0.000 1.072 76 F HN -0.127 nan 8.300 nan 0.000 0.555 77 C N 0.631 119.996 119.300 0.107 0.000 2.432 77 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 77 C C 2.935 177.950 174.990 0.043 0.000 1.249 77 C CA 1.290 60.348 59.018 0.066 0.000 1.725 77 C CB -0.583 27.169 27.740 0.019 0.000 2.028 77 C HN 0.514 nan 8.230 nan 0.000 0.477 78 K N 0.648 121.063 120.400 0.025 0.000 2.127 78 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 78 K C 1.512 178.130 176.600 0.030 0.000 1.047 78 K CA 2.330 58.625 56.287 0.014 0.000 0.927 78 K CB -0.343 32.160 32.500 0.005 0.000 0.716 78 K HN 0.476 nan 8.250 nan 0.000 0.450 79 D N -0.603 119.834 120.400 0.062 0.000 2.183 79 D HA -0.034 4.606 4.640 -0.000 0.000 0.203 79 D C 1.568 177.898 176.300 0.050 0.000 0.969 79 D CA 1.007 55.046 54.000 0.064 0.000 0.842 79 D CB 0.192 41.056 40.800 0.107 0.000 0.957 79 D HN 0.106 nan 8.370 nan 0.000 0.484 80 S N -0.687 115.048 115.700 0.059 0.000 2.362 80 S HA 0.028 4.498 4.470 -0.000 0.000 0.221 80 S C 2.067 176.675 174.600 0.014 0.000 1.032 80 S CA 0.365 58.589 58.200 0.040 0.000 0.973 80 S CB -0.073 63.160 63.200 0.055 0.000 0.849 80 S HN 0.306 nan 8.310 nan 0.000 0.465 81 I N 1.619 122.193 120.570 0.007 0.000 2.226 81 I HA -0.158 4.011 4.170 -0.000 0.000 0.245 81 I C 1.981 178.089 176.117 -0.014 0.000 1.100 81 I CA 1.131 62.424 61.300 -0.012 0.000 1.374 81 I CB -0.407 37.581 38.000 -0.019 0.000 1.057 81 I HN 0.220 nan 8.210 nan 0.000 0.413 82 L N 0.441 121.661 121.223 -0.006 0.000 2.141 82 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 82 L C 2.606 179.471 176.870 -0.009 0.000 1.094 82 L CA 1.270 56.105 54.840 -0.008 0.000 0.763 82 L CB -0.532 41.526 42.059 -0.002 0.000 0.908 82 L HN 0.358 nan 8.230 nan 0.000 0.437 83 E N 0.784 120.982 120.200 -0.004 0.000 2.047 83 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 83 E C 2.251 178.840 176.600 -0.019 0.000 0.987 83 E CA 1.172 57.567 56.400 -0.008 0.000 0.799 83 E CB -0.016 29.684 29.700 -0.001 0.000 0.752 83 E HN 0.378 nan 8.360 nan 0.000 0.449 84 A N 1.239 124.047 122.820 -0.020 0.000 1.933 84 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 84 A C 2.209 179.772 177.584 -0.035 0.000 1.175 84 A CA 1.373 53.391 52.037 -0.032 0.000 0.628 84 A CB -0.656 18.324 19.000 -0.032 0.000 0.814 84 A HN 0.392 nan 8.150 nan 0.000 0.444 85 I N -0.284 120.268 120.570 -0.030 0.000 2.179 85 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 85 I C 2.275 178.374 176.117 -0.030 0.000 1.088 85 I CA 1.994 63.276 61.300 -0.032 0.000 1.357 85 I CB -0.397 37.586 38.000 -0.029 0.000 1.051 85 I HN 0.442 nan 8.210 nan 0.000 0.409 86 D N 1.134 121.518 120.400 -0.026 0.000 2.269 86 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 86 D C 1.885 178.167 176.300 -0.030 0.000 0.963 86 D CA 1.055 55.041 54.000 -0.025 0.000 0.864 86 D CB 0.148 40.936 40.800 -0.019 0.000 0.936 86 D HN 0.269 nan 8.370 nan 0.000 0.505 87 A N -1.058 121.740 122.820 -0.036 0.000 2.238 87 A HA 0.499 4.819 4.320 -0.000 0.000 0.208 87 A C 1.901 179.455 177.584 -0.051 0.000 1.177 87 A CA 0.868 52.878 52.037 -0.046 0.000 0.804 87 A CB -0.473 18.493 19.000 -0.057 0.000 0.823 87 A HN 0.485 nan 8.150 nan 0.000 0.482 88 G N -0.955 107.818 108.800 -0.044 0.000 2.232 88 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 88 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 88 G C 0.174 175.046 174.900 -0.047 0.000 0.996 88 G CA -0.056 45.018 45.100 -0.044 0.000 0.626 88 G HN 0.301 nan 8.290 nan 0.000 0.509 89 I N 1.023 121.562 120.570 -0.051 0.000 2.919 89 I HA 0.051 4.221 4.170 -0.000 0.000 0.303 89 I C 1.322 177.411 176.117 -0.046 0.000 1.221 89 I CA 0.883 62.152 61.300 -0.052 0.000 1.444 89 I CB 0.873 38.841 38.000 -0.053 0.000 1.331 89 I HN 0.041 nan 8.210 nan 0.000 0.572 90 K N 4.525 124.898 120.400 -0.045 0.000 2.360 90 K HA 0.240 4.560 4.320 -0.000 0.000 0.196 90 K C -0.299 176.272 176.600 -0.047 0.000 1.049 90 K CA 0.015 56.276 56.287 -0.044 0.000 1.049 90 K CB 0.352 32.828 32.500 -0.040 0.000 0.881 90 K HN 0.407 nan 8.250 nan 0.000 0.542 91 L N 1.154 122.348 121.223 -0.049 0.000 2.441 91 L HA 0.498 4.838 4.340 -0.000 0.000 0.270 91 L C -1.409 175.429 176.870 -0.055 0.000 0.973 91 L CA -0.494 54.314 54.840 -0.053 0.000 0.842 91 L CB 1.280 43.310 42.059 -0.049 0.000 1.239 91 L HN -0.078 nan 8.230 nan 0.000 0.406 92 I N 6.008 126.541 120.570 -0.061 0.000 2.433 92 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 92 I C -0.779 175.292 176.117 -0.077 0.000 1.001 92 I CA -0.672 60.589 61.300 -0.065 0.000 1.119 92 I CB 1.914 39.877 38.000 -0.061 0.000 1.289 92 I HN 0.380 nan 8.210 nan 0.000 0.438 93 I N 5.190 125.706 120.570 -0.090 0.000 2.390 93 I HA 0.227 4.397 4.170 -0.000 0.000 0.283 93 I C -0.121 175.906 176.117 -0.150 0.000 1.016 93 I CA -0.349 60.886 61.300 -0.108 0.000 1.151 93 I CB 1.157 39.096 38.000 -0.103 0.000 1.293 93 I HN 0.479 nan 8.210 nan 0.000 0.458 94 T N 6.528 121.001 114.554 -0.134 0.000 2.762 94 T HA 0.345 4.694 4.350 -0.000 0.000 0.303 94 T C 1.647 176.253 174.700 -0.158 0.000 0.977 94 T CA -0.353 61.658 62.100 -0.148 0.000 0.961 94 T CB 1.495 70.304 68.868 -0.099 0.000 0.944 94 T HN 0.233 nan 8.240 nan 0.000 0.481 95 I N 1.775 122.199 120.570 -0.242 0.000 2.617 95 I HA -0.025 4.145 4.170 -0.000 0.000 0.256 95 I C 1.629 177.700 176.117 -0.075 0.000 1.167 95 I CA 0.567 61.757 61.300 -0.183 0.000 1.469 95 I CB -1.241 36.570 38.000 -0.314 0.000 1.098 95 I HN 0.504 nan 8.210 nan 0.000 0.436 96 T N 2.909 117.422 114.554 -0.067 0.000 2.923 96 T HA -0.097 4.252 4.350 -0.000 0.000 0.309 96 T C 0.539 175.233 174.700 -0.011 0.000 1.059 96 T CA 0.600 62.696 62.100 -0.007 0.000 1.133 96 T CB 0.709 69.576 68.868 -0.001 0.000 1.053 96 T HN 0.146 nan 8.240 nan 0.000 0.530 97 E N 0.676 120.881 120.200 0.009 0.000 2.222 97 E HA 0.491 4.841 4.350 -0.000 0.000 0.267 97 E C 0.532 177.129 176.600 -0.005 0.000 0.884 97 E CA -0.063 56.339 56.400 0.002 0.000 0.764 97 E CB 1.394 31.110 29.700 0.027 0.000 1.169 97 E HN 0.857 nan 8.360 nan 0.000 0.413 98 G N 4.123 112.910 108.800 -0.021 0.000 2.154 98 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.186 98 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.186 98 G C 0.288 175.162 174.900 -0.044 0.000 1.000 98 G CA -0.041 45.042 45.100 -0.028 0.000 0.664 98 G HN 0.478 nan 8.290 nan 0.000 0.513 99 I N 2.070 122.612 120.570 -0.046 0.000 2.556 99 I HA 0.205 4.375 4.170 -0.000 0.000 0.284 99 I C -1.453 174.633 176.117 -0.052 0.000 1.114 99 I CA -1.651 59.618 61.300 -0.052 0.000 1.418 99 I CB 0.707 38.678 38.000 -0.049 0.000 1.394 99 I HN -0.095 nan 8.210 nan 0.000 0.552 100 P HA 0.002 nan 4.420 nan 0.000 0.265 100 P C 0.672 177.946 177.300 -0.044 0.000 1.193 100 P CA 0.166 63.237 63.100 -0.047 0.000 0.765 100 P CB 0.513 32.184 31.700 -0.048 0.000 0.823 101 T N 2.187 116.717 114.554 -0.041 0.000 2.759 101 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 101 T C 1.658 176.336 174.700 -0.038 0.000 1.042 101 T CA 1.223 63.298 62.100 -0.042 0.000 1.140 101 T CB -0.488 68.357 68.868 -0.038 0.000 0.864 101 T HN 0.332 nan 8.240 nan 0.000 0.455 102 L N 0.589 121.792 121.223 -0.033 0.000 2.201 102 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 102 L C 2.297 179.150 176.870 -0.030 0.000 1.105 102 L CA 0.978 55.801 54.840 -0.029 0.000 0.775 102 L CB -0.499 41.544 42.059 -0.025 0.000 0.913 102 L HN 0.163 nan 8.230 nan 0.000 0.440 103 D N -0.341 120.040 120.400 -0.033 0.000 2.084 103 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 103 D C 2.212 178.492 176.300 -0.033 0.000 0.985 103 D CA 1.110 55.092 54.000 -0.031 0.000 0.826 103 D CB -0.020 40.759 40.800 -0.034 0.000 0.978 103 D HN 0.067 nan 8.370 nan 0.000 0.456 104 M N 0.229 119.805 119.600 -0.040 0.000 2.374 104 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 104 M C 2.094 178.368 176.300 -0.043 0.000 1.067 104 M CA 0.526 55.799 55.300 -0.045 0.000 1.103 104 M CB -0.592 31.976 32.600 -0.054 0.000 1.402 104 M HN 0.118 nan 8.290 nan 0.000 0.444 105 L N -0.408 120.792 121.223 -0.038 0.000 2.027 105 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 105 L C 2.110 178.961 176.870 -0.032 0.000 1.074 105 L CA 1.368 56.187 54.840 -0.035 0.000 0.745 105 L CB -0.309 41.732 42.059 -0.031 0.000 0.898 105 L HN 0.220 nan 8.230 nan 0.000 0.433 106 T N -1.045 113.492 114.554 -0.028 0.000 2.770 106 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 106 T C 1.891 176.575 174.700 -0.027 0.000 1.039 106 T CA 1.379 63.464 62.100 -0.025 0.000 1.142 106 T CB -0.196 68.659 68.868 -0.021 0.000 0.868 106 T HN 0.139 nan 8.240 nan 0.000 0.435 107 V N 1.805 121.702 119.914 -0.029 0.000 2.343 107 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 107 V C 2.546 178.618 176.094 -0.037 0.000 1.051 107 V CA 1.649 63.930 62.300 -0.032 0.000 1.036 107 V CB -0.512 31.291 31.823 -0.033 0.000 0.654 107 V HN 0.332 nan 8.190 nan 0.000 0.451 108 K N 0.456 120.831 120.400 -0.042 0.000 2.063 108 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 108 K C 1.848 178.423 176.600 -0.042 0.000 1.048 108 K CA 1.877 58.136 56.287 -0.047 0.000 0.928 108 K CB -0.841 31.629 32.500 -0.050 0.000 0.713 108 K HN 0.280 nan 8.250 nan 0.000 0.442 109 V N 0.865 120.757 119.914 -0.035 0.000 2.343 109 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 109 V C 2.362 178.438 176.094 -0.030 0.000 1.051 109 V CA 2.040 64.322 62.300 -0.031 0.000 1.036 109 V CB -0.514 31.293 31.823 -0.026 0.000 0.654 109 V HN 0.358 nan 8.190 nan 0.000 0.451 110 K N 0.487 120.870 120.400 -0.029 0.000 1.985 110 K HA -0.141 4.178 4.320 -0.000 0.000 0.210 110 K C 1.955 178.536 176.600 -0.032 0.000 1.047 110 K CA 1.751 58.021 56.287 -0.027 0.000 0.932 110 K CB -0.821 31.664 32.500 -0.025 0.000 0.716 110 K HN 0.344 nan 8.250 nan 0.000 0.439 111 L N 0.815 122.016 121.223 -0.036 0.000 2.010 111 L HA -0.329 4.011 4.340 -0.000 0.000 0.219 111 L C 2.136 178.981 176.870 -0.042 0.000 1.077 111 L CA 1.873 56.688 54.840 -0.042 0.000 0.773 111 L CB -0.712 41.317 42.059 -0.049 0.000 0.892 111 L HN 0.354 nan 8.230 nan 0.000 0.436 112 D N -0.391 119.984 120.400 -0.042 0.000 2.088 112 D HA -0.226 4.413 4.640 -0.000 0.000 0.191 112 D C 2.084 178.363 176.300 -0.035 0.000 0.992 112 D CA 1.347 55.322 54.000 -0.041 0.000 0.831 112 D CB -0.214 40.562 40.800 -0.040 0.000 0.973 112 D HN 0.210 nan 8.370 nan 0.000 0.447 113 E N 0.379 120.560 120.200 -0.031 0.000 2.114 113 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 113 E C 1.567 178.151 176.600 -0.026 0.000 1.008 113 E CA 1.464 57.849 56.400 -0.026 0.000 0.810 113 E CB -0.282 29.404 29.700 -0.023 0.000 0.739 113 E HN 0.242 nan 8.360 nan 0.000 0.456 114 A N -0.905 121.898 122.820 -0.028 0.000 2.278 114 A HA 0.371 4.691 4.320 -0.000 0.000 0.212 114 A C 1.440 179.006 177.584 -0.031 0.000 1.213 114 A CA 0.678 52.698 52.037 -0.028 0.000 0.840 114 A CB -0.619 18.364 19.000 -0.028 0.000 0.866 114 A HN 0.320 nan 8.150 nan 0.000 0.489 115 G N -0.678 108.102 108.800 -0.034 0.000 2.305 115 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.287 115 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.287 115 G C -0.022 174.854 174.900 -0.040 0.000 1.036 115 G CA 0.485 45.564 45.100 -0.036 0.000 0.887 115 G HN 0.818 nan 8.290 nan 0.000 0.505 116 V N -0.060 119.829 119.914 -0.043 0.000 2.459 116 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 116 V C 0.614 176.675 176.094 -0.054 0.000 1.029 116 V CA -0.884 61.389 62.300 -0.046 0.000 0.874 116 V CB 1.757 33.553 31.823 -0.044 0.000 0.985 116 V HN 0.603 nan 8.190 nan 0.000 0.438 117 R N 4.757 125.222 120.500 -0.058 0.000 2.349 117 R HA 0.717 5.057 4.340 -0.000 0.000 0.299 117 R C -0.708 175.550 176.300 -0.070 0.000 1.027 117 R CA -0.278 55.781 56.100 -0.068 0.000 0.958 117 R CB 1.071 31.327 30.300 -0.072 0.000 1.047 117 R HN 0.782 nan 8.270 nan 0.000 0.468 118 M N 5.905 125.459 119.600 -0.077 0.000 2.327 118 M HA 0.409 4.888 4.480 -0.000 0.000 0.298 118 M C -1.537 174.708 176.300 -0.091 0.000 1.065 118 M CA -0.943 54.309 55.300 -0.080 0.000 0.916 118 M CB 1.476 34.032 32.600 -0.074 0.000 1.630 118 M HN 0.543 nan 8.290 nan 0.000 0.442 119 I N 4.357 124.872 120.570 -0.091 0.000 2.336 119 I HA 0.770 4.940 4.170 -0.000 0.000 0.292 119 I C 0.749 176.808 176.117 -0.097 0.000 0.991 119 I CA 0.231 61.472 61.300 -0.097 0.000 1.227 119 I CB 0.235 38.184 38.000 -0.086 0.000 1.366 119 I HN 0.957 nan 8.210 nan 0.000 0.466 120 G N 8.717 117.454 108.800 -0.106 0.000 2.396 120 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.254 120 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.254 120 G C -3.161 171.677 174.900 -0.105 0.000 1.248 120 G CA -0.846 44.192 45.100 -0.103 0.000 1.033 120 G HN 0.429 nan 8.290 nan 0.000 0.502 121 P HA 0.256 nan 4.420 nan 0.000 0.297 121 P C 0.305 177.550 177.300 -0.091 0.000 1.303 121 P CA 0.364 63.411 63.100 -0.088 0.000 0.753 121 P CB 0.386 32.041 31.700 -0.075 0.000 1.281 122 N N -1.935 116.725 118.700 -0.068 0.000 2.756 122 N HA -0.113 4.627 4.740 -0.000 0.000 0.248 122 N C -0.772 174.718 175.510 -0.033 0.000 1.062 122 N CA 0.849 53.870 53.050 -0.048 0.000 0.696 122 N CB -1.656 36.777 38.487 -0.090 0.000 0.946 122 N HN 0.356 nan 8.380 nan 0.000 0.548 123 V N -2.979 116.916 119.914 -0.032 0.000 3.040 123 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 123 V C -1.594 174.503 176.094 0.006 0.000 1.115 123 V CA -1.258 61.033 62.300 -0.015 0.000 0.998 123 V CB 2.172 33.969 31.823 -0.043 0.000 1.042 123 V HN -0.121 nan 8.190 nan 0.000 0.433 124 P HA 0.245 nan 4.420 nan 0.000 0.222 124 P C 0.743 178.073 177.300 0.051 0.000 1.153 124 P CA 1.879 65.030 63.100 0.085 0.000 0.798 124 P CB 0.444 32.248 31.700 0.173 0.000 0.796 125 G N -1.434 107.380 108.800 0.025 0.000 2.280 125 G HA2 0.074 4.034 3.960 -0.000 0.000 0.277 125 G HA3 0.074 4.034 3.960 -0.000 0.000 0.277 125 G C -1.770 173.135 174.900 0.008 0.000 1.288 125 G CA -0.443 44.654 45.100 -0.005 0.000 1.075 125 G HN 0.072 nan 8.290 nan 0.000 0.480 126 V N 0.527 120.435 119.914 -0.010 0.000 2.876 126 V HA 0.841 4.960 4.120 -0.000 0.000 0.312 126 V C -0.347 175.727 176.094 -0.034 0.000 1.085 126 V CA -0.520 61.778 62.300 -0.003 0.000 0.945 126 V CB 1.848 33.663 31.823 -0.014 0.000 1.017 126 V HN 1.056 nan 8.190 nan 0.000 0.428 127 I N 2.210 122.759 120.570 -0.035 0.000 2.644 127 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 127 I C -0.746 175.351 176.117 -0.034 0.000 1.180 127 I CA 0.061 61.291 61.300 -0.115 0.000 1.040 127 I CB 2.453 40.240 38.000 -0.356 0.000 1.255 127 I HN 0.641 nan 8.210 nan 0.000 0.422 128 T N 8.188 122.751 114.554 0.014 0.000 2.947 128 T HA 0.370 4.720 4.350 -0.000 0.000 0.337 128 T C -2.574 172.195 174.700 0.115 0.000 1.139 128 T CA -1.107 61.041 62.100 0.079 0.000 0.992 128 T CB 0.779 69.698 68.868 0.085 0.000 1.043 128 T HN 0.332 nan 8.240 nan 0.000 0.498 129 P HA 0.040 nan 4.420 nan 0.000 0.257 129 P C 1.192 178.598 177.300 0.177 0.000 1.153 129 P CA 1.368 64.581 63.100 0.189 0.000 0.762 129 P CB 0.113 31.932 31.700 0.198 0.000 0.743 130 G N 3.019 111.935 108.800 0.193 0.000 2.363 130 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.238 130 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.238 130 G C 0.945 175.838 174.900 -0.012 0.000 1.062 130 G CA 0.434 45.540 45.100 0.011 0.000 0.629 130 G HN 0.535 nan 8.290 nan 0.000 0.514 131 E N -1.148 119.107 120.200 0.093 0.000 2.110 131 E HA 0.363 4.713 4.350 -0.000 0.000 0.194 131 E C 0.690 177.370 176.600 0.135 0.000 0.944 131 E CA 0.668 57.114 56.400 0.076 0.000 0.899 131 E CB 0.530 30.271 29.700 0.068 0.000 0.907 131 E HN 0.395 nan 8.360 nan 0.000 0.473 132 C N 1.111 120.517 119.300 0.175 0.000 2.626 132 C HA 0.508 4.968 4.460 -0.000 0.000 0.310 132 C C -1.432 173.630 174.990 0.119 0.000 1.191 132 C CA -0.621 58.495 59.018 0.163 0.000 1.517 132 C CB 0.936 28.724 27.740 0.080 0.000 2.102 132 C HN 0.283 nan 8.230 nan 0.000 0.479 133 K N 5.834 126.271 120.400 0.062 0.000 2.613 133 K HA 0.593 4.912 4.320 -0.000 0.000 0.248 133 K C -1.705 174.862 176.600 -0.056 0.000 0.959 133 K CA -0.344 55.854 56.287 -0.149 0.000 0.855 133 K CB 0.741 32.898 32.500 -0.572 0.000 1.143 133 K HN 0.780 nan 8.250 nan 0.000 0.437 134 I N 4.531 125.077 120.570 -0.040 0.000 2.405 134 I HA 0.492 4.661 4.170 -0.000 0.000 0.280 134 I C 0.289 176.409 176.117 0.005 0.000 1.027 134 I CA -0.363 60.941 61.300 0.006 0.000 1.161 134 I CB 1.403 39.403 38.000 -0.001 0.000 1.300 134 I HN 1.007 nan 8.210 nan 0.000 0.463 135 G N 5.849 114.683 108.800 0.057 0.000 2.291 135 G HA2 0.043 4.003 3.960 -0.000 0.000 0.249 135 G HA3 0.043 4.003 3.960 -0.000 0.000 0.249 135 G C -0.367 174.567 174.900 0.057 0.000 1.340 135 G CA -0.346 44.786 45.100 0.054 0.000 1.017 135 G HN 0.615 nan 8.290 nan 0.000 0.470 136 I N -0.924 119.651 120.570 0.009 0.000 3.833 136 I HA 0.405 4.575 4.170 -0.000 0.000 0.328 136 I C 0.338 176.539 176.117 0.140 0.000 1.554 136 I CA -0.442 60.867 61.300 0.015 0.000 1.116 136 I CB 0.698 38.593 38.000 -0.176 0.000 1.182 136 I HN 0.450 nan 8.210 nan 0.000 0.459 137 Q N 1.572 121.423 119.800 0.085 0.000 2.259 137 Q HA 0.487 4.827 4.340 -0.000 0.000 0.249 137 Q C -2.656 173.295 176.000 -0.082 0.000 0.914 137 Q CA -2.253 53.560 55.803 0.017 0.000 0.904 137 Q CB 0.284 29.085 28.738 0.105 0.000 1.213 137 Q HN 0.097 nan 8.270 nan 0.000 0.428 138 P HA 0.020 nan 4.420 nan 0.000 0.260 138 P C 0.774 178.079 177.300 0.007 0.000 1.207 138 P CA 0.374 63.428 63.100 -0.076 0.000 0.780 138 P CB 0.280 31.827 31.700 -0.255 0.000 0.789 139 G N 3.067 111.902 108.800 0.058 0.000 2.471 139 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 139 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 139 G C 1.156 176.210 174.900 0.258 0.000 1.125 139 G CA 0.275 45.406 45.100 0.052 0.000 0.775 139 G HN 0.657 nan 8.290 nan 0.000 0.548 140 H N 0.457 119.610 119.070 0.139 0.000 2.555 140 H HA 0.103 4.659 4.556 -0.000 0.000 0.269 140 H C 1.945 177.327 175.328 0.090 0.000 0.988 140 H CA 0.741 56.861 56.048 0.119 0.000 1.178 140 H CB -0.303 29.504 29.762 0.074 0.000 1.373 140 H HN 0.564 nan 8.280 nan 0.000 0.588 141 I N -2.070 118.276 120.570 -0.374 0.000 3.956 141 I HA 0.286 4.456 4.170 -0.000 0.000 0.333 141 I C -0.333 175.645 176.117 -0.231 0.000 1.302 141 I CA -0.584 60.511 61.300 -0.341 0.000 1.122 141 I CB -0.058 37.654 38.000 -0.480 0.000 1.013 141 I HN -0.095 nan 8.210 nan 0.000 0.405 142 H N 2.153 121.195 119.070 -0.047 0.000 2.523 142 H HA 0.688 5.244 4.556 -0.000 0.000 0.345 142 H C -0.563 174.803 175.328 0.063 0.000 1.261 142 H CA -0.524 55.538 56.048 0.024 0.000 1.343 142 H CB 1.141 30.933 29.762 0.050 0.000 1.650 142 H HN 0.079 nan 8.280 nan 0.000 0.591 143 K N 0.857 121.388 120.400 0.219 0.000 2.582 143 K HA 0.235 4.555 4.320 -0.000 0.000 0.259 143 K C -3.265 173.421 176.600 0.144 0.000 0.973 143 K CA -1.667 54.710 56.287 0.150 0.000 0.880 143 K CB 1.389 33.948 32.500 0.098 0.000 1.310 143 K HN 0.266 nan 8.250 nan 0.000 0.443 144 P HA 0.052 nan 4.420 nan 0.000 0.263 144 P C -0.387 176.974 177.300 0.102 0.000 1.168 144 P CA 0.432 63.597 63.100 0.109 0.000 0.759 144 P CB 0.854 32.603 31.700 0.081 0.000 0.782 145 G N 2.263 111.123 108.800 0.101 0.000 2.578 145 G HA2 0.359 4.319 3.960 -0.000 0.000 0.302 145 G HA3 0.359 4.319 3.960 -0.000 0.000 0.302 145 G C -0.432 174.516 174.900 0.079 0.000 1.243 145 G CA -0.643 44.516 45.100 0.099 0.000 0.843 145 G HN 0.418 nan 8.290 nan 0.000 0.486 146 K N -1.036 119.408 120.400 0.074 0.000 2.373 146 K HA 0.486 4.806 4.320 -0.000 0.000 0.200 146 K C -0.102 176.472 176.600 -0.043 0.000 1.054 146 K CA 0.010 56.314 56.287 0.029 0.000 1.065 146 K CB 1.084 33.608 32.500 0.040 0.000 0.886 146 K HN 0.173 nan 8.250 nan 0.000 0.546 147 V N 1.873 121.754 119.914 -0.055 0.000 2.427 147 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 147 V C 0.364 176.320 176.094 -0.230 0.000 1.034 147 V CA -0.827 61.379 62.300 -0.157 0.000 0.893 147 V CB 1.433 33.170 31.823 -0.144 0.000 0.982 147 V HN 0.339 nan 8.190 nan 0.000 0.452 148 G N 4.402 112.899 108.800 -0.504 0.000 2.356 148 G HA2 0.731 4.691 3.960 -0.000 0.000 0.322 148 G HA3 0.731 4.691 3.960 -0.000 0.000 0.322 148 G C -0.877 173.639 174.900 -0.641 0.000 1.125 148 G CA -0.508 43.987 45.100 -1.009 0.000 0.885 148 G HN 0.616 nan 8.290 nan 0.000 0.467 149 I N 1.454 121.913 120.570 -0.185 0.000 2.465 149 I HA 0.391 4.560 4.170 -0.000 0.000 0.291 149 I C -0.651 175.652 176.117 0.311 0.000 1.014 149 I CA -1.023 60.322 61.300 0.075 0.000 1.093 149 I CB 2.388 40.449 38.000 0.102 0.000 1.267 149 I HN 0.092 nan 8.210 nan 0.000 0.431 150 V N 3.935 124.036 119.914 0.311 0.000 2.531 150 V HA 0.602 4.721 4.120 -0.000 0.000 0.301 150 V C -0.355 175.937 176.094 0.329 0.000 1.034 150 V CA -0.497 62.012 62.300 0.348 0.000 0.865 150 V CB 1.699 33.805 31.823 0.472 0.000 0.995 150 V HN 0.775 nan 8.190 nan 0.000 0.424 151 S N 3.082 118.907 115.700 0.207 0.000 2.572 151 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 151 S C 0.432 175.072 174.600 0.066 0.000 1.150 151 S CA -0.705 57.610 58.200 0.191 0.000 0.944 151 S CB 1.983 65.267 63.200 0.139 0.000 1.071 151 S HN 0.732 nan 8.310 nan 0.000 0.479 152 R N 1.465 122.031 120.500 0.110 0.000 2.276 152 R HA 0.126 4.465 4.340 -0.000 0.000 0.203 152 R C 0.507 176.897 176.300 0.148 0.000 1.017 152 R CA 0.326 56.446 56.100 0.033 0.000 1.010 152 R CB 0.174 30.539 30.300 0.108 0.000 0.900 152 R HN 0.481 nan 8.270 nan 0.000 0.469 153 S N -1.781 113.995 115.700 0.126 0.000 2.568 153 S HA 0.492 4.962 4.470 -0.000 0.000 0.302 153 S C 0.774 175.367 174.600 -0.012 0.000 1.082 153 S CA -0.697 57.553 58.200 0.084 0.000 1.009 153 S CB 1.890 65.097 63.200 0.011 0.000 1.069 153 S HN 0.198 nan 8.310 nan 0.000 0.500 154 G N 1.410 110.151 108.800 -0.100 0.000 2.624 154 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.216 154 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.216 154 G C 1.468 176.009 174.900 -0.599 0.000 1.274 154 G CA 1.042 46.002 45.100 -0.233 0.000 0.856 154 G HN 0.899 nan 8.290 nan 0.000 0.555 155 T N 0.570 114.778 114.554 -0.577 0.000 2.699 155 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 155 T C 2.439 176.898 174.700 -0.402 0.000 1.036 155 T CA 1.353 63.056 62.100 -0.661 0.000 1.147 155 T CB -0.544 68.177 68.868 -0.245 0.000 0.862 155 T HN 0.087 nan 8.240 nan 0.000 0.446 156 L N 1.003 122.107 121.223 -0.198 0.000 2.043 156 L HA -0.177 4.162 4.340 -0.000 0.000 0.212 156 L C 3.141 179.992 176.870 -0.031 0.000 1.075 156 L CA 1.998 56.805 54.840 -0.055 0.000 0.752 156 L CB -1.278 40.802 42.059 0.034 0.000 0.891 156 L HN 0.407 nan 8.230 nan 0.000 0.432 157 T N -1.098 113.413 114.554 -0.071 0.000 2.653 157 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 157 T C 1.689 176.487 174.700 0.163 0.000 1.035 157 T CA 1.652 63.783 62.100 0.052 0.000 1.154 157 T CB -0.391 68.528 68.868 0.085 0.000 0.862 157 T HN 0.221 nan 8.240 nan 0.000 0.441 158 Y N 1.880 122.186 120.300 0.011 0.000 2.165 158 Y HA -0.083 4.467 4.550 -0.000 0.000 0.286 158 Y C 2.572 178.442 175.900 -0.050 0.000 1.155 158 Y CA 0.085 58.165 58.100 -0.033 0.000 1.164 158 Y CB -1.043 37.411 38.460 -0.009 0.000 0.978 158 Y HN 0.262 nan 8.280 nan 0.000 0.513 159 E N 0.013 120.290 120.200 0.127 0.000 2.038 159 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 159 E C 2.478 179.088 176.600 0.016 0.000 1.000 159 E CA 1.310 57.739 56.400 0.048 0.000 0.803 159 E CB -0.530 29.173 29.700 0.005 0.000 0.750 159 E HN 0.406 nan 8.360 nan 0.000 0.448 160 A N 1.068 123.897 122.820 0.015 0.000 1.877 160 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 160 A C 2.646 180.226 177.584 -0.007 0.000 1.186 160 A CA 1.458 53.493 52.037 -0.005 0.000 0.620 160 A CB -0.748 18.260 19.000 0.014 0.000 0.822 160 A HN 0.132 nan 8.150 nan 0.000 0.443 161 V N 0.507 120.418 119.914 -0.006 0.000 2.332 161 V HA -0.303 3.816 4.120 -0.000 0.000 0.248 161 V C 2.580 178.606 176.094 -0.113 0.000 1.055 161 V CA 2.505 64.747 62.300 -0.098 0.000 1.038 161 V CB -0.662 31.010 31.823 -0.251 0.000 0.651 161 V HN 0.750 nan 8.190 nan 0.000 0.450 162 K N -0.268 120.088 120.400 -0.073 0.000 2.025 162 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 162 K C 2.241 178.853 176.600 0.019 0.000 1.049 162 K CA 1.708 57.968 56.287 -0.046 0.000 0.933 162 K CB -0.198 32.290 32.500 -0.020 0.000 0.714 162 K HN 0.499 nan 8.250 nan 0.000 0.438 163 Q N 0.007 119.826 119.800 0.031 0.000 2.077 163 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 163 Q C 2.148 178.214 176.000 0.112 0.000 0.989 163 Q CA 2.593 58.439 55.803 0.071 0.000 0.853 163 Q CB -0.316 28.409 28.738 -0.022 0.000 0.907 163 Q HN 0.622 nan 8.270 nan 0.000 0.418 164 T N -2.479 112.120 114.554 0.074 0.000 2.867 164 T HA -0.093 4.256 4.350 -0.000 0.000 0.268 164 T C 1.918 176.728 174.700 0.183 0.000 1.057 164 T CA 1.572 63.780 62.100 0.180 0.000 1.136 164 T CB -0.477 68.460 68.868 0.114 0.000 0.874 164 T HN 0.107 nan 8.240 nan 0.000 0.466 165 T N 1.830 116.440 114.554 0.093 0.000 2.904 165 T HA -0.045 4.304 4.350 -0.000 0.000 0.267 165 T C 1.603 176.341 174.700 0.064 0.000 1.059 165 T CA 1.220 63.359 62.100 0.065 0.000 1.137 165 T CB -0.435 68.441 68.868 0.012 0.000 0.879 165 T HN 0.407 nan 8.240 nan 0.000 0.467 166 D N 0.266 120.727 120.400 0.102 0.000 2.183 166 D HA -0.018 4.621 4.640 -0.000 0.000 0.203 166 D C 0.916 177.253 176.300 0.062 0.000 0.969 166 D CA 0.875 54.928 54.000 0.089 0.000 0.842 166 D CB -0.147 40.730 40.800 0.128 0.000 0.957 166 D HN 0.416 nan 8.370 nan 0.000 0.484 167 Y N 0.285 120.502 120.300 -0.138 0.000 2.462 167 Y HA 0.286 4.836 4.550 -0.000 0.000 0.293 167 Y C 1.648 177.196 175.900 -0.586 0.000 1.195 167 Y CA -0.152 57.728 58.100 -0.366 0.000 1.276 167 Y CB -0.016 38.191 38.460 -0.423 0.000 1.082 167 Y HN -0.039 nan 8.280 nan 0.000 0.514 168 G N -0.369 108.336 108.800 -0.158 0.000 2.283 168 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.280 168 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.280 168 G C 0.675 175.506 174.900 -0.114 0.000 1.029 168 G CA 0.699 45.717 45.100 -0.135 0.000 0.840 168 G HN 0.395 nan 8.290 nan 0.000 0.505 169 F N 0.659 120.658 119.950 0.080 0.000 2.387 169 F HA 0.406 4.933 4.527 -0.000 0.000 0.294 169 F C 2.055 177.875 175.800 0.034 0.000 1.093 169 F CA 1.039 59.069 58.000 0.049 0.000 1.420 169 F CB -0.334 38.683 39.000 0.029 0.000 1.086 169 F HN 0.908 nan 8.300 nan 0.000 0.531 170 G N 0.731 109.662 108.800 0.218 0.000 2.819 170 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.682 170 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.682 170 G C -0.895 174.083 174.900 0.129 0.000 1.481 170 G CA -0.864 44.324 45.100 0.147 0.000 0.904 170 G HN 0.253 nan 8.290 nan 0.000 0.563 171 Q N -0.223 119.651 119.800 0.124 0.000 2.312 171 Q HA 0.665 5.005 4.340 -0.000 0.000 0.263 171 Q C 1.257 177.323 176.000 0.110 0.000 0.995 171 Q CA -0.122 55.747 55.803 0.110 0.000 0.853 171 Q CB 1.888 30.732 28.738 0.176 0.000 1.300 171 Q HN 0.937 nan 8.270 nan 0.000 0.448 172 S N 0.655 116.398 115.700 0.071 0.000 2.325 172 S HA 0.100 4.570 4.470 -0.000 0.000 0.214 172 S C 0.407 175.108 174.600 0.168 0.000 1.031 172 S CA 0.657 58.920 58.200 0.105 0.000 0.972 172 S CB 0.139 63.391 63.200 0.086 0.000 0.908 172 S HN 0.564 nan 8.310 nan 0.000 0.453 173 T N 0.304 114.997 114.554 0.232 0.000 2.982 173 T HA 0.479 4.829 4.350 -0.000 0.000 0.321 173 T C -1.448 173.457 174.700 0.341 0.000 1.229 173 T CA -0.674 61.595 62.100 0.283 0.000 1.044 173 T CB 1.519 70.577 68.868 0.318 0.000 1.184 173 T HN 0.385 nan 8.240 nan 0.000 0.477 174 C N 2.948 122.400 119.300 0.253 0.000 2.303 174 C HA 0.801 5.261 4.460 -0.000 0.000 0.326 174 C C -0.011 175.103 174.990 0.205 0.000 1.285 174 C CA -0.490 58.684 59.018 0.260 0.000 1.675 174 C CB -0.054 27.858 27.740 0.287 0.000 2.289 174 C HN 0.724 nan 8.230 nan 0.000 0.512 175 V N 3.228 123.272 119.914 0.218 0.000 2.525 175 V HA 0.682 4.802 4.120 -0.000 0.000 0.299 175 V C 0.455 176.602 176.094 0.089 0.000 1.034 175 V CA -0.223 62.145 62.300 0.113 0.000 0.863 175 V CB 1.798 33.648 31.823 0.045 0.000 0.999 175 V HN 1.033 nan 8.190 nan 0.000 0.423 176 G N 3.654 112.481 108.800 0.046 0.000 2.377 176 G HA2 0.510 4.470 3.960 -0.000 0.000 0.316 176 G HA3 0.510 4.470 3.960 -0.000 0.000 0.316 176 G C 0.733 175.601 174.900 -0.053 0.000 1.115 176 G CA -0.431 44.679 45.100 0.017 0.000 0.952 176 G HN 0.920 nan 8.290 nan 0.000 0.441 177 I N 1.321 121.817 120.570 -0.123 0.000 2.876 177 I HA 0.406 4.576 4.170 -0.000 0.000 0.264 177 I C 1.023 177.030 176.117 -0.184 0.000 1.204 177 I CA 0.467 61.651 61.300 -0.194 0.000 1.485 177 I CB -0.301 37.494 38.000 -0.343 0.000 1.103 177 I HN 0.694 nan 8.210 nan 0.000 0.446 178 G N 0.344 109.051 108.800 -0.154 0.000 2.603 178 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 178 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 178 G C 0.159 174.914 174.900 -0.242 0.000 1.286 178 G CA -0.486 44.519 45.100 -0.159 0.000 0.871 178 G HN 0.392 nan 8.290 nan 0.000 0.568 179 G N -0.777 107.756 108.800 -0.445 0.000 2.524 179 G HA2 0.331 4.291 3.960 -0.000 0.000 0.210 179 G HA3 0.331 4.291 3.960 -0.000 0.000 0.210 179 G C 0.355 175.037 174.900 -0.363 0.000 1.187 179 G CA 1.047 45.763 45.100 -0.641 0.000 0.825 179 G HN 0.963 nan 8.290 nan 0.000 0.558 180 D N 1.832 122.044 120.400 -0.313 0.000 3.184 180 D HA -0.086 4.554 4.640 -0.000 0.000 0.193 180 D C -0.813 175.404 176.300 -0.139 0.000 1.050 180 D CA -0.037 53.852 54.000 -0.185 0.000 0.735 180 D CB 0.838 41.550 40.800 -0.146 0.000 1.142 180 D HN 0.141 nan 8.370 nan 0.000 0.515 181 P HA -0.178 nan 4.420 nan 0.000 0.216 181 P C 0.564 177.819 177.300 -0.075 0.000 1.157 181 P CA 1.373 64.428 63.100 -0.076 0.000 0.880 181 P CB 0.319 31.984 31.700 -0.058 0.000 0.791 182 I N 1.412 121.935 120.570 -0.077 0.000 2.437 182 I HA 0.303 4.473 4.170 -0.000 0.000 0.279 182 I C -2.305 173.759 176.117 -0.089 0.000 1.028 182 I CA -2.449 58.806 61.300 -0.075 0.000 1.142 182 I CB 2.088 40.051 38.000 -0.060 0.000 1.266 182 I HN -0.065 nan 8.210 nan 0.000 0.461 183 P HA 0.248 nan 4.420 nan 0.000 0.283 183 P C 0.704 177.940 177.300 -0.107 0.000 1.278 183 P CA -0.310 62.719 63.100 -0.119 0.000 0.834 183 P CB 1.739 33.347 31.700 -0.153 0.000 1.150 184 G N 0.393 109.128 108.800 -0.107 0.000 2.404 184 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.215 184 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.215 184 G C 0.297 175.132 174.900 -0.108 0.000 1.174 184 G CA 0.547 45.589 45.100 -0.098 0.000 0.780 184 G HN 0.570 nan 8.290 nan 0.000 0.537 185 S N -0.508 115.113 115.700 -0.130 0.000 2.542 185 S HA 0.478 4.948 4.470 -0.000 0.000 0.293 185 S C -0.311 174.177 174.600 -0.187 0.000 1.089 185 S CA -0.820 57.293 58.200 -0.145 0.000 0.961 185 S CB 1.889 65.002 63.200 -0.145 0.000 1.062 185 S HN 0.734 nan 8.310 nan 0.000 0.483 186 N N -0.203 118.387 118.700 -0.183 0.000 2.741 186 N HA 0.475 5.215 4.740 -0.000 0.000 0.310 186 N C -0.057 175.324 175.510 -0.216 0.000 1.295 186 N CA -0.875 52.039 53.050 -0.228 0.000 0.893 186 N CB 0.230 38.640 38.487 -0.128 0.000 1.247 186 N HN 0.303 nan 8.380 nan 0.000 0.596 187 F N 0.384 120.292 119.950 -0.071 0.000 2.069 187 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 187 F C 2.254 177.993 175.800 -0.103 0.000 1.113 187 F CA 1.064 59.032 58.000 -0.052 0.000 1.214 187 F CB -0.581 38.406 39.000 -0.022 0.000 0.978 187 F HN 0.390 nan 8.300 nan 0.000 0.474 188 I N -0.173 120.412 120.570 0.025 0.000 2.315 188 I HA -0.327 3.843 4.170 -0.000 0.000 0.251 188 I C 1.950 177.867 176.117 -0.334 0.000 1.125 188 I CA 1.309 62.434 61.300 -0.292 0.000 1.392 188 I CB -0.530 37.235 38.000 -0.392 0.000 1.065 188 I HN 0.172 nan 8.210 nan 0.000 0.424 189 D N 0.886 121.166 120.400 -0.199 0.000 2.084 189 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 189 D C 2.261 178.463 176.300 -0.164 0.000 0.985 189 D CA 1.263 55.154 54.000 -0.183 0.000 0.826 189 D CB -0.023 40.685 40.800 -0.155 0.000 0.978 189 D HN 0.214 nan 8.370 nan 0.000 0.456 190 I N 1.028 121.513 120.570 -0.142 0.000 2.315 190 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 190 I C 2.612 178.641 176.117 -0.147 0.000 1.117 190 I CA 0.572 61.752 61.300 -0.200 0.000 1.404 190 I CB -1.077 36.831 38.000 -0.153 0.000 1.071 190 I HN 0.025 nan 8.210 nan 0.000 0.419 191 L N 0.595 121.845 121.223 0.045 0.000 1.994 191 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 191 L C 2.603 179.592 176.870 0.199 0.000 1.071 191 L CA 1.717 56.683 54.840 0.209 0.000 0.745 191 L CB -0.534 41.681 42.059 0.261 0.000 0.892 191 L HN 0.277 nan 8.230 nan 0.000 0.431 192 E N -0.102 120.161 120.200 0.105 0.000 2.273 192 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 192 E C 2.159 178.799 176.600 0.067 0.000 1.002 192 E CA 1.267 57.757 56.400 0.151 0.000 0.828 192 E CB 0.003 29.714 29.700 0.019 0.000 0.747 192 E HN 0.449 nan 8.360 nan 0.000 0.491 193 M N -0.631 118.949 119.600 -0.033 0.000 2.134 193 M HA -0.025 4.455 4.480 -0.000 0.000 0.262 193 M C 1.761 178.060 176.300 -0.002 0.000 1.076 193 M CA 0.962 56.207 55.300 -0.092 0.000 1.143 193 M CB -0.220 32.223 32.600 -0.263 0.000 1.346 193 M HN 0.127 nan 8.290 nan 0.000 0.421 194 F N 1.165 121.148 119.950 0.055 0.000 2.202 194 F HA -0.218 4.308 4.527 -0.000 0.000 0.301 194 F C 2.475 178.308 175.800 0.054 0.000 1.082 194 F CA 1.714 59.746 58.000 0.053 0.000 1.313 194 F CB -0.952 38.083 39.000 0.059 0.000 1.024 194 F HN 0.212 nan 8.300 nan 0.000 0.495 195 E N 0.987 121.342 120.200 0.259 0.000 2.031 195 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 195 E C 1.739 178.413 176.600 0.124 0.000 0.994 195 E CA 1.697 58.199 56.400 0.171 0.000 0.800 195 E CB -0.265 29.535 29.700 0.165 0.000 0.752 195 E HN 0.283 nan 8.360 nan 0.000 0.447 196 K N 0.311 120.775 120.400 0.106 0.000 2.555 196 K HA -0.026 4.293 4.320 -0.000 0.000 0.193 196 K C -0.201 176.444 176.600 0.075 0.000 1.032 196 K CA 0.589 56.920 56.287 0.074 0.000 1.004 196 K CB -0.105 32.425 32.500 0.051 0.000 0.804 196 K HN 0.145 nan 8.250 nan 0.000 0.496 197 D N 1.135 121.600 120.400 0.109 0.000 2.317 197 D HA 0.063 4.703 4.640 -0.000 0.000 0.234 197 D C -1.403 174.956 176.300 0.098 0.000 1.112 197 D CA -2.588 51.478 54.000 0.110 0.000 0.840 197 D CB 1.310 42.210 40.800 0.167 0.000 1.078 197 D HN -0.172 nan 8.370 nan 0.000 0.486 198 P HA -0.267 nan 4.420 nan 0.000 0.214 198 P C 1.320 178.655 177.300 0.058 0.000 1.163 198 P CA 1.177 64.311 63.100 0.056 0.000 0.889 198 P CB 0.198 31.926 31.700 0.046 0.000 0.790 199 Q N -0.106 119.733 119.800 0.066 0.000 2.376 199 Q HA -0.085 4.254 4.340 -0.000 0.000 0.211 199 Q C -0.066 175.970 176.000 0.059 0.000 0.986 199 Q CA 0.967 56.809 55.803 0.064 0.000 0.886 199 Q CB -0.437 28.346 28.738 0.074 0.000 0.927 199 Q HN 0.196 nan 8.270 nan 0.000 0.457 200 T N 0.955 115.551 114.554 0.070 0.000 2.738 200 T HA 0.149 4.499 4.350 -0.000 0.000 0.298 200 T C 0.034 174.731 174.700 -0.005 0.000 0.962 200 T CA -0.311 61.803 62.100 0.023 0.000 0.972 200 T CB 1.179 70.086 68.868 0.065 0.000 0.928 200 T HN 0.239 nan 8.240 nan 0.000 0.474 201 E N 1.715 121.892 120.200 -0.038 0.000 2.340 201 E HA 0.355 4.705 4.350 -0.000 0.000 0.194 201 E C 0.693 177.244 176.600 -0.081 0.000 0.996 201 E CA -0.109 56.266 56.400 -0.042 0.000 0.869 201 E CB 0.506 30.188 29.700 -0.031 0.000 0.835 201 E HN 0.654 nan 8.360 nan 0.000 0.493 202 A N 0.841 123.581 122.820 -0.135 0.000 2.606 202 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 202 A C -1.391 176.060 177.584 -0.222 0.000 1.082 202 A CA -0.694 51.244 52.037 -0.165 0.000 0.685 202 A CB 1.206 20.078 19.000 -0.213 0.000 1.284 202 A HN 0.061 nan 8.150 nan 0.000 0.408 203 I N 0.643 121.101 120.570 -0.186 0.000 2.569 203 I HA 0.538 4.708 4.170 -0.000 0.000 0.296 203 I C -0.924 175.109 176.117 -0.139 0.000 1.028 203 I CA -1.125 60.047 61.300 -0.214 0.000 1.082 203 I CB 2.179 40.111 38.000 -0.114 0.000 1.264 203 I HN 0.287 nan 8.210 nan 0.000 0.429 204 V N 6.269 126.108 119.914 -0.126 0.000 2.378 204 V HA 0.395 4.515 4.120 -0.000 0.000 0.288 204 V C -0.200 175.905 176.094 0.018 0.000 1.016 204 V CA -0.457 61.810 62.300 -0.055 0.000 0.840 204 V CB 1.653 33.443 31.823 -0.054 0.000 0.994 204 V HN 0.689 nan 8.190 nan 0.000 0.431 205 M N 7.129 126.736 119.600 0.011 0.000 2.072 205 M HA 0.596 5.076 4.480 -0.000 0.000 0.331 205 M C -1.486 174.814 176.300 -0.001 0.000 1.004 205 M CA -0.372 54.934 55.300 0.010 0.000 0.952 205 M CB 0.823 33.335 32.600 -0.146 0.000 1.511 205 M HN 0.520 nan 8.290 nan 0.000 0.422 206 I N 4.850 125.500 120.570 0.134 0.000 2.330 206 I HA 0.588 4.758 4.170 -0.000 0.000 0.289 206 I C 0.454 176.684 176.117 0.188 0.000 1.001 206 I CA -0.480 60.901 61.300 0.135 0.000 1.193 206 I CB 1.517 39.626 38.000 0.183 0.000 1.345 206 I HN 0.806 nan 8.210 nan 0.000 0.461 207 G N 5.084 113.885 108.800 0.002 0.000 3.211 207 G HA2 0.850 4.810 3.960 -0.000 0.000 0.262 207 G HA3 0.850 4.810 3.960 -0.000 0.000 0.262 207 G C -1.227 173.631 174.900 -0.071 0.000 1.352 207 G CA -0.350 44.791 45.100 0.068 0.000 1.004 207 G HN 0.627 nan 8.290 nan 0.000 0.559 208 E N -1.691 118.481 120.200 -0.047 0.000 2.442 208 E HA 0.364 4.714 4.350 -0.000 0.000 0.278 208 E C -0.342 176.224 176.600 -0.056 0.000 1.082 208 E CA -0.979 55.373 56.400 -0.079 0.000 0.861 208 E CB 1.180 30.878 29.700 -0.004 0.000 1.462 208 E HN 0.752 nan 8.360 nan 0.000 0.458 209 I N -1.124 119.420 120.570 -0.044 0.000 2.993 209 I HA 0.520 4.690 4.170 -0.000 0.000 0.286 209 I C 0.607 176.723 176.117 -0.002 0.000 1.215 209 I CA 0.657 61.942 61.300 -0.024 0.000 1.393 209 I CB -0.213 37.782 38.000 -0.009 0.000 1.371 209 I HN 0.840 nan 8.210 nan 0.000 0.602 210 G N 2.202 111.001 108.800 -0.002 0.000 2.911 210 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 210 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 210 G C 0.002 174.904 174.900 0.004 0.000 1.136 210 G CA -0.340 44.762 45.100 0.003 0.000 0.764 210 G HN 2.372 nan 8.290 nan 0.000 0.626 211 G N 0.630 109.430 108.800 0.001 0.000 2.569 211 G HA2 0.323 4.283 3.960 -0.000 0.000 0.259 211 G HA3 0.323 4.283 3.960 -0.000 0.000 0.259 211 G C 0.863 175.768 174.900 0.008 0.000 1.263 211 G CA 1.409 46.511 45.100 0.003 0.000 0.928 211 G HN 2.715 nan 8.290 nan 0.000 0.572 212 S N -2.400 113.310 115.700 0.017 0.000 3.029 212 S HA 0.651 5.121 4.470 -0.000 0.000 0.244 212 S C 1.343 175.967 174.600 0.041 0.000 0.814 212 S CA 1.015 59.226 58.200 0.018 0.000 1.148 212 S CB 0.383 63.590 63.200 0.011 0.000 1.253 212 S HN 2.223 nan 8.310 nan 0.000 0.555 213 A N 2.208 125.075 122.820 0.077 0.000 1.898 213 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 213 A C 1.952 179.641 177.584 0.175 0.000 1.181 213 A CA 1.782 53.909 52.037 0.149 0.000 0.620 213 A CB -0.612 18.512 19.000 0.207 0.000 0.819 213 A HN 0.533 nan 8.150 nan 0.000 0.442 214 E N 0.122 120.378 120.200 0.093 0.000 2.077 214 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 214 E C 1.898 178.447 176.600 -0.084 0.000 0.989 214 E CA 1.535 57.861 56.400 -0.124 0.000 0.800 214 E CB -0.275 29.301 29.700 -0.207 0.000 0.746 214 E HN 0.692 nan 8.360 nan 0.000 0.452 215 E N 0.722 120.901 120.200 -0.035 0.000 2.118 215 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 215 E C 1.794 178.400 176.600 0.010 0.000 0.992 215 E CA 1.303 57.692 56.400 -0.018 0.000 0.804 215 E CB -0.031 29.665 29.700 -0.006 0.000 0.741 215 E HN 0.343 nan 8.360 nan 0.000 0.458 216 E N -0.115 120.104 120.200 0.032 0.000 2.158 216 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 216 E C 2.017 178.671 176.600 0.089 0.000 0.982 216 E CA 0.703 57.138 56.400 0.058 0.000 0.823 216 E CB -0.053 29.680 29.700 0.056 0.000 0.766 216 E HN 0.268 nan 8.360 nan 0.000 0.468 217 A N 1.657 124.519 122.820 0.071 0.000 1.898 217 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 217 A C 2.409 180.051 177.584 0.097 0.000 1.181 217 A CA 1.540 53.632 52.037 0.092 0.000 0.620 217 A CB -0.668 18.318 19.000 -0.023 0.000 0.819 217 A HN 0.284 nan 8.150 nan 0.000 0.442 218 A N 0.140 122.970 122.820 0.016 0.000 1.873 218 A HA 0.019 4.338 4.320 -0.000 0.000 0.218 218 A C 2.542 180.152 177.584 0.043 0.000 1.193 218 A CA 2.620 54.661 52.037 0.007 0.000 0.629 218 A CB -1.212 17.776 19.000 -0.020 0.000 0.826 218 A HN 1.181 nan 8.150 nan 0.000 0.447 219 A N -2.002 120.856 122.820 0.062 0.000 1.933 219 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 219 A C 2.148 179.795 177.584 0.104 0.000 1.175 219 A CA 1.769 53.845 52.037 0.065 0.000 0.628 219 A CB -0.748 18.294 19.000 0.071 0.000 0.814 219 A HN 0.757 nan 8.150 nan 0.000 0.444 220 Y N 0.446 120.780 120.300 0.056 0.000 2.133 220 Y HA -0.165 4.385 4.550 -0.001 0.000 0.287 220 Y C 2.047 178.008 175.900 0.102 0.000 1.134 220 Y CA 1.625 59.796 58.100 0.119 0.000 1.133 220 Y CB -0.336 38.187 38.460 0.106 0.000 0.987 220 Y HN 0.259 nan 8.280 nan 0.000 0.502 221 I N 0.618 121.260 120.570 0.119 0.000 2.087 221 I HA -0.428 3.742 4.170 -0.000 0.000 0.240 221 I C 2.613 178.684 176.117 -0.078 0.000 1.054 221 I CA 2.189 63.500 61.300 0.018 0.000 1.311 221 I CB -0.569 37.460 38.000 0.047 0.000 1.024 221 I HN 0.205 nan 8.210 nan 0.000 0.402 222 K N 0.701 121.066 120.400 -0.059 0.000 2.160 222 K HA -0.277 4.043 4.320 -0.000 0.000 0.206 222 K C 1.935 178.444 176.600 -0.152 0.000 1.047 222 K CA 2.151 58.388 56.287 -0.082 0.000 0.930 222 K CB 0.010 32.478 32.500 -0.053 0.000 0.720 222 K HN 0.248 nan 8.250 nan 0.000 0.450 223 E N -1.235 118.825 120.200 -0.234 0.000 2.415 223 E HA -0.035 4.314 4.350 -0.000 0.000 0.197 223 E C 0.996 177.148 176.600 -0.747 0.000 1.007 223 E CA 0.745 56.886 56.400 -0.432 0.000 0.890 223 E CB 0.378 29.821 29.700 -0.428 0.000 0.891 223 E HN 0.387 nan 8.360 nan 0.000 0.496 224 H N -1.579 117.258 119.070 -0.387 0.000 3.436 224 H HA 0.294 4.850 4.556 -0.000 0.000 0.244 224 H C -0.258 174.894 175.328 -0.293 0.000 1.009 224 H CA 0.233 56.020 56.048 -0.435 0.000 1.129 224 H CB 0.745 29.996 29.762 -0.852 0.000 1.473 224 H HN -0.059 nan 8.280 nan 0.000 0.510 225 V N 3.083 122.910 119.914 -0.146 0.000 2.546 225 V HA 0.084 4.204 4.120 -0.000 0.000 0.284 225 V C 1.547 177.626 176.094 -0.024 0.000 1.050 225 V CA 0.771 63.056 62.300 -0.025 0.000 0.981 225 V CB 1.669 33.515 31.823 0.038 0.000 0.990 225 V HN 0.536 nan 8.190 nan 0.000 0.474 226 T N 1.157 115.711 114.554 0.000 0.000 3.026 226 T HA 0.203 4.553 4.350 -0.000 0.000 0.245 226 T C 0.691 175.389 174.700 -0.003 0.000 1.004 226 T CA -0.205 61.891 62.100 -0.007 0.000 1.069 226 T CB 0.101 68.968 68.868 -0.002 0.000 1.005 226 T HN 0.485 nan 8.240 nan 0.000 0.472 227 K N 3.215 123.620 120.400 0.009 0.000 2.336 227 K HA 0.263 4.583 4.320 -0.000 0.000 0.262 227 K C -2.445 174.144 176.600 -0.018 0.000 0.992 227 K CA -1.472 54.813 56.287 -0.004 0.000 0.927 227 K CB -0.071 32.432 32.500 0.005 0.000 0.956 227 K HN 0.286 nan 8.250 nan 0.000 0.495 228 P HA 0.063 nan 4.420 nan 0.000 0.275 228 P C -0.797 176.468 177.300 -0.059 0.000 1.227 228 P CA -0.183 62.888 63.100 -0.049 0.000 0.781 228 P CB 0.824 32.485 31.700 -0.064 0.000 0.906 229 V N 4.063 123.949 119.914 -0.046 0.000 2.531 229 V HA 0.229 4.349 4.120 -0.000 0.000 0.301 229 V C 0.207 176.273 176.094 -0.047 0.000 1.034 229 V CA -0.777 61.495 62.300 -0.047 0.000 0.865 229 V CB 2.291 34.100 31.823 -0.022 0.000 0.995 229 V HN 0.284 nan 8.190 nan 0.000 0.424 230 V N 3.846 123.725 119.914 -0.057 0.000 2.394 230 V HA 0.814 4.933 4.120 -0.000 0.000 0.282 230 V C 0.669 176.755 176.094 -0.014 0.000 1.031 230 V CA -0.107 62.172 62.300 -0.036 0.000 0.881 230 V CB 1.649 33.434 31.823 -0.063 0.000 0.982 230 V HN 0.975 nan 8.190 nan 0.000 0.451 231 G N 3.121 111.930 108.800 0.015 0.000 2.482 231 G HA2 0.624 4.584 3.960 -0.000 0.000 0.317 231 G HA3 0.624 4.584 3.960 -0.000 0.000 0.317 231 G C -2.037 172.920 174.900 0.095 0.000 1.241 231 G CA -0.487 44.612 45.100 -0.001 0.000 0.967 231 G HN 0.559 nan 8.290 nan 0.000 0.482 232 Y N 2.103 122.336 120.300 -0.112 0.000 2.396 232 Y HA 0.613 5.163 4.550 -0.000 0.000 0.332 232 Y C -1.362 174.375 175.900 -0.272 0.000 1.034 232 Y CA -1.676 56.366 58.100 -0.097 0.000 1.057 232 Y CB 1.563 40.025 38.460 0.004 0.000 1.220 232 Y HN 0.350 nan 8.280 nan 0.000 0.440 233 I N 5.837 125.560 120.570 -1.412 0.000 2.389 233 I HA 0.625 4.795 4.170 -0.000 0.000 0.288 233 I C 0.097 175.559 176.117 -1.092 0.000 0.999 233 I CA -0.683 59.902 61.300 -1.192 0.000 1.129 233 I CB 0.952 38.178 38.000 -1.290 0.000 1.288 233 I HN 0.812 nan 8.210 nan 0.000 0.444 234 A N 3.821 126.232 122.820 -0.682 0.000 2.269 234 A HA 0.779 5.099 4.320 -0.000 0.000 0.319 234 A C 0.771 178.292 177.584 -0.104 0.000 1.110 234 A CA 0.116 51.984 52.037 -0.281 0.000 0.847 234 A CB 0.889 19.869 19.000 -0.033 0.000 1.161 234 A HN 1.346 nan 8.150 nan 0.000 0.497 235 G N -0.804 107.998 108.800 0.002 0.000 2.203 235 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.231 235 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.231 235 G C 0.419 175.340 174.900 0.035 0.000 1.058 235 G CA 0.195 45.304 45.100 0.015 0.000 0.781 235 G HN 1.156 nan 8.290 nan 0.000 0.496 236 V N 0.562 120.519 119.914 0.072 0.000 2.591 236 V HA -0.049 4.071 4.120 -0.000 0.000 0.249 236 V C 2.729 178.856 176.094 0.055 0.000 1.053 236 V CA 2.738 65.090 62.300 0.087 0.000 1.068 236 V CB -0.185 31.709 31.823 0.118 0.000 0.689 236 V HN 0.908 nan 8.190 nan 0.000 0.462 237 T N -1.723 112.862 114.554 0.051 0.000 3.107 237 T HA 0.396 4.745 4.350 -0.000 0.000 0.249 237 T C 0.783 175.500 174.700 0.029 0.000 1.096 237 T CA 0.489 62.611 62.100 0.037 0.000 1.012 237 T CB -0.120 68.771 68.868 0.039 0.000 0.977 237 T HN 0.379 nan 8.240 nan 0.000 0.527 238 A N 3.401 126.238 122.820 0.029 0.000 2.466 238 A HA 0.526 4.845 4.320 -0.000 0.000 0.238 238 A C -1.814 175.781 177.584 0.018 0.000 1.074 238 A CA -1.159 50.891 52.037 0.021 0.000 0.774 238 A CB -0.196 18.815 19.000 0.019 0.000 1.015 238 A HN 0.437 nan 8.150 nan 0.000 0.498 239 P HA 0.262 nan 4.420 nan 0.000 0.290 239 P C -0.842 176.465 177.300 0.011 0.000 1.276 239 P CA -0.701 62.407 63.100 0.013 0.000 0.808 239 P CB 1.002 32.708 31.700 0.011 0.000 0.966 240 K N 1.638 122.044 120.400 0.010 0.000 2.451 240 K HA 0.283 4.603 4.320 -0.000 0.000 0.280 240 K C 1.464 178.069 176.600 0.007 0.000 1.020 240 K CA 1.468 57.760 56.287 0.009 0.000 1.008 240 K CB -0.094 32.411 32.500 0.008 0.000 0.917 240 K HN 0.883 nan 8.250 nan 0.000 0.478 241 G N 3.695 112.499 108.800 0.007 0.000 4.165 241 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.211 241 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.211 241 G C -0.029 174.875 174.900 0.006 0.000 1.469 241 G CA -0.133 44.970 45.100 0.005 0.000 0.964 241 G HN 0.515 nan 8.290 nan 0.000 0.613 242 K N 2.638 123.042 120.400 0.007 0.000 2.453 242 K HA 0.132 4.452 4.320 -0.000 0.000 0.280 242 K C 1.033 177.639 176.600 0.011 0.000 1.045 242 K CA -0.104 56.188 56.287 0.008 0.000 1.059 242 K CB 0.466 32.971 32.500 0.008 0.000 0.901 242 K HN 0.660 nan 8.250 nan 0.000 0.475 243 R N 4.204 124.711 120.500 0.012 0.000 2.585 243 R HA -0.044 4.296 4.340 -0.000 0.000 0.275 243 R C -0.172 176.141 176.300 0.021 0.000 1.018 243 R CA 0.191 56.301 56.100 0.017 0.000 1.072 243 R CB 0.395 30.705 30.300 0.017 0.000 0.953 243 R HN 0.328 nan 8.270 nan 0.000 0.419 244 M N 5.347 124.964 119.600 0.028 0.000 2.901 244 M HA 0.186 4.666 4.480 -0.000 0.000 0.294 244 M C 0.936 177.254 176.300 0.029 0.000 1.255 244 M CA 0.134 55.448 55.300 0.023 0.000 1.274 244 M CB -0.220 32.391 32.600 0.018 0.000 1.173 244 M HN 1.042 nan 8.290 nan 0.000 0.525 245 G N 1.515 110.332 108.800 0.028 0.000 2.889 245 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.308 245 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.308 245 G C 0.265 175.221 174.900 0.094 0.000 1.248 245 G CA 0.206 45.325 45.100 0.032 0.000 0.982 245 G HN 0.738 nan 8.290 nan 0.000 0.571 246 H N 1.855 120.919 119.070 -0.010 0.000 3.192 246 H HA 0.088 4.644 4.556 -0.000 0.000 0.304 246 H C 1.944 177.262 175.328 -0.016 0.000 0.961 246 H CA 0.430 56.469 56.048 -0.016 0.000 1.342 246 H CB 0.532 30.283 29.762 -0.019 0.000 1.242 246 H HN 0.876 nan 8.280 nan 0.000 0.583 247 A N 4.189 127.031 122.820 0.036 0.000 1.859 247 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 247 A C 2.498 180.063 177.584 -0.032 0.000 1.198 247 A CA 1.846 53.871 52.037 -0.019 0.000 0.629 247 A CB -1.091 17.874 19.000 -0.059 0.000 0.830 247 A HN 0.878 nan 8.150 nan 0.000 0.446 248 G N -1.123 107.626 108.800 -0.085 0.000 2.464 248 G HA2 0.179 4.139 3.960 -0.000 0.000 0.217 248 G HA3 0.179 4.139 3.960 -0.000 0.000 0.217 248 G C 1.398 176.289 174.900 -0.015 0.000 1.138 248 G CA 0.930 45.990 45.100 -0.065 0.000 0.793 248 G HN 0.953 nan 8.290 nan 0.000 0.539 249 A N 0.330 123.171 122.820 0.035 0.000 2.292 249 A HA 0.148 4.468 4.320 -0.000 0.000 0.205 249 A C 1.155 178.762 177.584 0.039 0.000 1.243 249 A CA -0.033 52.046 52.037 0.069 0.000 0.783 249 A CB -0.625 18.462 19.000 0.145 0.000 0.760 249 A HN 0.520 nan 8.150 nan 0.000 0.498 250 I N 0.143 120.726 120.570 0.021 0.000 2.389 250 I HA 0.190 4.360 4.170 -0.000 0.000 0.295 250 I C 0.283 176.405 176.117 0.008 0.000 1.117 250 I CA -0.638 60.671 61.300 0.014 0.000 1.317 250 I CB 0.186 38.191 38.000 0.007 0.000 1.431 250 I HN 0.294 nan 8.210 nan 0.000 0.521 251 I N 8.520 129.096 120.570 0.010 0.000 3.051 251 I HA -0.035 4.134 4.170 -0.000 0.000 0.290 251 I C 0.887 177.007 176.117 0.004 0.000 1.166 251 I CA 0.079 61.383 61.300 0.006 0.000 1.479 251 I CB 0.232 38.237 38.000 0.008 0.000 1.505 251 I HN 0.791 nan 8.210 nan 0.000 0.654 252 A N 6.884 129.705 122.820 0.002 0.000 2.993 252 A HA 0.369 4.688 4.320 -0.000 0.000 0.281 252 A C 1.186 178.771 177.584 0.001 0.000 1.847 252 A CA 0.304 52.341 52.037 0.000 0.000 1.470 252 A CB -1.308 17.691 19.000 -0.002 0.000 1.028 252 A HN 1.180 nan 8.150 nan 0.000 0.604 253 G N 0.893 109.695 108.800 0.002 0.000 2.704 253 G HA2 0.201 4.161 3.960 -0.000 0.000 0.338 253 G HA3 0.201 4.161 3.960 -0.000 0.000 0.338 253 G C 1.481 176.383 174.900 0.003 0.000 0.073 253 G CA 0.593 45.695 45.100 0.003 0.000 1.219 253 G HN 2.453 nan 8.290 nan 0.000 0.578 254 G N 1.674 110.476 108.800 0.004 0.000 2.238 254 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.270 254 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.270 254 G C 0.878 175.781 174.900 0.005 0.000 0.977 254 G CA 1.757 46.860 45.100 0.005 0.000 0.639 254 G HN 1.027 nan 8.290 nan 0.000 0.544 255 K N -0.210 120.193 120.400 0.004 0.000 2.531 255 K HA 0.629 4.949 4.320 -0.000 0.000 0.265 255 K C 1.341 177.943 176.600 0.003 0.000 1.045 255 K CA -0.499 55.790 56.287 0.003 0.000 1.040 255 K CB -0.877 31.624 32.500 0.002 0.000 1.436 255 K HN 0.901 nan 8.250 nan 0.000 0.571 256 G N 2.517 111.317 108.800 0.000 0.000 2.042 256 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.249 256 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.249 256 G C 0.466 175.362 174.900 -0.006 0.000 0.736 256 G CA 1.377 46.474 45.100 -0.005 0.000 0.950 256 G HN 0.603 nan 8.290 nan 0.000 0.402 257 T N -2.965 111.591 114.554 0.002 0.000 2.766 257 T HA 0.587 4.937 4.350 -0.000 0.000 0.295 257 T C 1.777 176.481 174.700 0.008 0.000 1.024 257 T CA 0.399 62.505 62.100 0.011 0.000 1.018 257 T CB 1.537 70.419 68.868 0.022 0.000 1.002 257 T HN 0.834 nan 8.240 nan 0.000 0.532 258 A N 1.260 124.095 122.820 0.025 0.000 1.858 258 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 258 A C 1.936 179.613 177.584 0.155 0.000 1.190 258 A CA 1.925 53.980 52.037 0.031 0.000 0.617 258 A CB -1.309 17.742 19.000 0.086 0.000 0.827 258 A HN 0.945 nan 8.150 nan 0.000 0.443 259 D N -0.423 120.092 120.400 0.192 0.000 2.182 259 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 259 D C 1.887 178.275 176.300 0.147 0.000 0.986 259 D CA 1.386 55.513 54.000 0.212 0.000 0.847 259 D CB -0.177 40.681 40.800 0.096 0.000 0.942 259 D HN 0.649 nan 8.370 nan 0.000 0.467 260 E N 0.414 120.659 120.200 0.075 0.000 2.051 260 E HA -0.182 4.167 4.350 -0.000 0.000 0.192 260 E C 1.896 178.513 176.600 0.027 0.000 0.991 260 E CA 0.964 57.388 56.400 0.041 0.000 0.799 260 E CB 0.093 29.803 29.700 0.017 0.000 0.748 260 E HN 0.275 nan 8.360 nan 0.000 0.449 261 K N -0.047 120.345 120.400 -0.013 0.000 2.025 261 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 261 K C 2.027 178.581 176.600 -0.077 0.000 1.049 261 K CA 1.065 57.299 56.287 -0.089 0.000 0.933 261 K CB -0.278 32.108 32.500 -0.189 0.000 0.714 261 K HN 0.026 nan 8.250 nan 0.000 0.438 262 F N 1.691 121.602 119.950 -0.066 0.000 2.043 262 F HA -0.307 4.220 4.527 -0.000 0.000 0.297 262 F C 2.647 178.422 175.800 -0.041 0.000 1.118 262 F CA 1.673 59.639 58.000 -0.058 0.000 1.202 262 F CB -0.924 38.047 39.000 -0.048 0.000 0.965 262 F HN 0.062 nan 8.300 nan 0.000 0.482 263 A N -0.031 122.901 122.820 0.187 0.000 1.859 263 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 263 A C 2.438 180.053 177.584 0.052 0.000 1.198 263 A CA 2.573 54.665 52.037 0.091 0.000 0.629 263 A CB -1.587 17.449 19.000 0.061 0.000 0.830 263 A HN 0.391 nan 8.150 nan 0.000 0.446 264 A N -0.660 122.177 122.820 0.030 0.000 1.917 264 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 264 A C 2.236 179.818 177.584 -0.004 0.000 1.182 264 A CA 1.822 53.862 52.037 0.005 0.000 0.633 264 A CB -0.696 18.299 19.000 -0.009 0.000 0.819 264 A HN 0.512 nan 8.150 nan 0.000 0.448 265 L N -1.176 120.039 121.223 -0.014 0.000 2.056 265 L HA -0.196 4.143 4.340 -0.000 0.000 0.207 265 L C 2.646 179.520 176.870 0.008 0.000 1.078 265 L CA 1.689 56.513 54.840 -0.027 0.000 0.749 265 L CB -0.513 41.507 42.059 -0.066 0.000 0.901 265 L HN 0.468 nan 8.230 nan 0.000 0.433 266 E N 0.042 120.267 120.200 0.042 0.000 2.031 266 E HA -0.236 4.113 4.350 -0.000 0.000 0.193 266 E C 2.226 178.837 176.600 0.018 0.000 0.994 266 E CA 1.265 57.691 56.400 0.042 0.000 0.800 266 E CB -0.233 29.503 29.700 0.060 0.000 0.752 266 E HN 0.484 nan 8.360 nan 0.000 0.447 267 A N 0.831 123.660 122.820 0.015 0.000 2.125 267 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 267 A C 2.154 179.735 177.584 -0.004 0.000 1.156 267 A CA 1.439 53.478 52.037 0.004 0.000 0.671 267 A CB -0.363 18.640 19.000 0.005 0.000 0.794 267 A HN 0.279 nan 8.150 nan 0.000 0.459 268 A N -1.991 120.825 122.820 -0.006 0.000 2.218 268 A HA 0.434 4.753 4.320 -0.000 0.000 0.209 268 A C 1.644 179.217 177.584 -0.018 0.000 1.168 268 A CA 1.131 53.160 52.037 -0.014 0.000 0.804 268 A CB -0.554 18.438 19.000 -0.013 0.000 0.834 268 A HN 1.811 nan 8.150 nan 0.000 0.482 269 G N -1.437 107.357 108.800 -0.011 0.000 2.131 269 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.201 269 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.201 269 G C -0.083 174.811 174.900 -0.010 0.000 1.000 269 G CA -0.037 45.056 45.100 -0.012 0.000 0.680 269 G HN 0.735 nan 8.290 nan 0.000 0.514 270 V N 1.173 121.084 119.914 -0.005 0.000 2.439 270 V HA 0.467 4.586 4.120 -0.000 0.000 0.282 270 V C 0.739 176.841 176.094 0.013 0.000 1.039 270 V CA -1.183 61.113 62.300 -0.005 0.000 0.913 270 V CB 1.779 33.591 31.823 -0.019 0.000 0.983 270 V HN 0.181 nan 8.190 nan 0.000 0.460 271 K N 4.563 124.967 120.400 0.006 0.000 2.237 271 K HA 0.130 4.449 4.320 -0.000 0.000 0.283 271 K C 0.439 177.071 176.600 0.054 0.000 1.080 271 K CA 0.105 56.404 56.287 0.019 0.000 0.965 271 K CB 0.092 32.589 32.500 -0.005 0.000 1.098 271 K HN 0.953 nan 8.250 nan 0.000 0.434 272 T N -0.732 113.883 114.554 0.101 0.000 2.913 272 T HA 0.395 4.745 4.350 -0.000 0.000 0.287 272 T C 0.104 174.920 174.700 0.194 0.000 1.008 272 T CA -0.891 61.334 62.100 0.210 0.000 1.067 272 T CB 1.914 71.001 68.868 0.364 0.000 0.996 272 T HN 0.176 nan 8.240 nan 0.000 0.513 273 V N 2.640 122.737 119.914 0.305 0.000 2.638 273 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 273 V C 0.569 176.866 176.094 0.337 0.000 1.052 273 V CA -0.981 61.444 62.300 0.210 0.000 0.885 273 V CB 1.899 33.794 31.823 0.119 0.000 0.999 273 V HN 0.866 nan 8.190 nan 0.000 0.424 274 R N 2.786 123.362 120.500 0.127 0.000 2.200 274 R HA 0.185 4.525 4.340 -0.000 0.000 0.208 274 R C 0.783 177.208 176.300 0.210 0.000 1.033 274 R CA 0.656 56.819 56.100 0.104 0.000 1.000 274 R CB 0.171 30.421 30.300 -0.083 0.000 0.906 274 R HN 0.603 nan 8.270 nan 0.000 0.462 275 S N 0.939 116.681 115.700 0.070 0.000 2.478 275 S HA 0.204 4.674 4.470 -0.000 0.000 0.312 275 S C 1.020 175.466 174.600 -0.257 0.000 1.094 275 S CA -0.706 57.472 58.200 -0.037 0.000 1.081 275 S CB 1.028 64.213 63.200 -0.025 0.000 1.007 275 S HN 0.145 nan 8.310 nan 0.000 0.475 276 L N 4.182 125.089 121.223 -0.527 0.000 2.551 276 L HA 0.237 4.577 4.340 -0.000 0.000 0.230 276 L C 1.872 178.556 176.870 -0.310 0.000 1.163 276 L CA 1.871 56.275 54.840 -0.726 0.000 0.826 276 L CB -1.173 40.470 42.059 -0.694 0.000 0.943 276 L HN 0.623 nan 8.230 nan 0.000 0.452 277 A N -0.474 122.241 122.820 -0.176 0.000 2.072 277 A HA -0.009 4.310 4.320 -0.000 0.000 0.216 277 A C 1.474 179.025 177.584 -0.056 0.000 1.156 277 A CA 0.900 52.888 52.037 -0.081 0.000 0.701 277 A CB -0.397 18.582 19.000 -0.035 0.000 0.816 277 A HN 0.528 nan 8.150 nan 0.000 0.458 278 D N -0.099 120.258 120.400 -0.072 0.000 2.370 278 D HA 0.172 4.812 4.640 -0.000 0.000 0.230 278 D C 1.259 177.508 176.300 -0.086 0.000 1.143 278 D CA -0.011 53.963 54.000 -0.044 0.000 0.834 278 D CB 0.086 40.877 40.800 -0.015 0.000 0.944 278 D HN 0.484 nan 8.370 nan 0.000 0.504 279 I N 0.886 121.380 120.570 -0.127 0.000 2.315 279 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 279 I C 2.559 178.543 176.117 -0.221 0.000 1.117 279 I CA 1.053 62.271 61.300 -0.137 0.000 1.404 279 I CB -0.203 37.723 38.000 -0.124 0.000 1.071 279 I HN 0.059 nan 8.210 nan 0.000 0.419 280 G N 0.459 109.040 108.800 -0.366 0.000 2.421 280 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 280 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 280 G C 1.542 176.010 174.900 -0.721 0.000 1.171 280 G CA 0.412 44.986 45.100 -0.876 0.000 0.775 280 G HN 0.239 nan 8.290 nan 0.000 0.543 281 E N 1.030 121.041 120.200 -0.315 0.000 2.033 281 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 281 E C 3.011 179.611 176.600 -0.000 0.000 1.011 281 E CA 1.220 57.642 56.400 0.036 0.000 0.815 281 E CB -0.866 28.890 29.700 0.094 0.000 0.755 281 E HN 0.311 nan 8.360 nan 0.000 0.451 282 A N 1.299 124.089 122.820 -0.050 0.000 1.927 282 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 282 A C 2.442 179.975 177.584 -0.085 0.000 1.185 282 A CA 1.614 53.623 52.037 -0.047 0.000 0.639 282 A CB -0.831 18.141 19.000 -0.047 0.000 0.820 282 A HN 0.203 nan 8.150 nan 0.000 0.451 283 L N -1.167 119.958 121.223 -0.164 0.000 2.005 283 L HA -0.186 4.153 4.340 -0.000 0.000 0.207 283 L C 2.619 179.361 176.870 -0.214 0.000 1.072 283 L CA 1.904 56.557 54.840 -0.312 0.000 0.744 283 L CB -0.485 41.221 42.059 -0.588 0.000 0.895 283 L HN 0.458 nan 8.230 nan 0.000 0.433 284 K N -0.482 119.971 120.400 0.088 0.000 2.144 284 K HA -0.231 4.088 4.320 -0.000 0.000 0.209 284 K C 1.917 178.613 176.600 0.159 0.000 1.047 284 K CA 2.105 58.620 56.287 0.381 0.000 0.927 284 K CB -0.086 32.689 32.500 0.459 0.000 0.716 284 K HN 0.279 nan 8.250 nan 0.000 0.454 285 T N 0.581 115.179 114.554 0.073 0.000 2.564 285 T HA -0.148 4.202 4.350 -0.000 0.000 0.259 285 T C 1.771 176.476 174.700 0.008 0.000 1.087 285 T CA 2.078 64.201 62.100 0.039 0.000 1.184 285 T CB -0.434 68.446 68.868 0.019 0.000 0.864 285 T HN 0.296 nan 8.240 nan 0.000 0.403 286 V N -0.083 119.811 119.914 -0.033 0.000 2.828 286 V HA 0.088 4.208 4.120 -0.000 0.000 0.260 286 V C 1.084 177.143 176.094 -0.058 0.000 1.101 286 V CA 1.141 63.411 62.300 -0.049 0.000 1.123 286 V CB -1.139 30.639 31.823 -0.074 0.000 0.704 286 V HN 0.283 nan 8.190 nan 0.000 0.493 287 L N 0.000 121.184 121.223 -0.066 0.000 2.949 287 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 287 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 287 L CB 0.000 41.966 42.059 -0.155 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502