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 3k5h_1_B DATA FIRST_RESID 2 DATA SEQUENCE WNSRKVGVLG GGQLGRMLVE SANRLNIQVN VLDADNSPAK QISAHDGHVT DATA SEQUENCE GSFKEREAVR QLAKTCDVVT AEIEHVDTYA LEEVASEVKI EPSWQAIRTI DATA SEQUENCE QNKFNQKEHL RKYGIPMAEH RELVENTPAE LAKVGEQLGY PLMLKSKTMA DATA SEQUENCE YDGRGNFRVN SQDDIPEALE ALKDRPLYAE KWAYFKMELA VIVVKTKDEV DATA SEQUENCE LSYPTVETVQ EDSICKLVYA PARNVSDAIN QKAQELARKA VAAFDGKGVF DATA SEQUENCE GVEMFLLEDD SIMLCEIASR IHNSGHYTIE GCALSQFDAH LRAILDLPIP DATA SEQUENCE AQSLEIRQPS IMLNIIGGAA PDTHLQAAEC ALSIPNASIH LYSKGAAKPG DATA SEQUENCE RKMGHITVTA PTMHEAETHI QPLIDVVDRI 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 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.513 176.519 -0.009 0.000 1.175 2 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 2 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 3 N N 2.511 120.780 118.700 -0.718 0.000 2.327 3 N HA 0.067 4.806 4.740 -0.002 0.000 0.231 3 N C 0.669 175.952 175.510 -0.378 0.000 1.130 3 N CA 0.763 53.424 53.050 -0.647 0.000 0.845 3 N CB -0.375 37.322 38.487 -1.316 0.000 1.073 3 N HN 0.191 nan 8.380 nan 0.000 0.496 4 S N -1.194 114.358 115.700 -0.246 0.000 2.548 4 S HA 0.195 4.664 4.470 -0.002 0.000 0.215 4 S C 0.866 175.400 174.600 -0.110 0.000 0.976 4 S CA -0.398 57.701 58.200 -0.169 0.000 0.908 4 S CB 0.347 63.476 63.200 -0.119 0.000 0.781 4 S HN 0.136 nan 8.310 nan 0.000 0.519 5 R N 1.857 122.310 120.500 -0.079 0.000 2.615 5 R HA 0.399 4.738 4.340 -0.002 0.000 0.270 5 R C -0.289 175.979 176.300 -0.052 0.000 1.081 5 R CA 0.144 56.216 56.100 -0.046 0.000 1.154 5 R CB 0.480 30.773 30.300 -0.012 0.000 1.063 5 R HN 0.223 nan 8.270 nan 0.000 0.519 6 K N 1.115 121.491 120.400 -0.040 0.000 2.206 6 K HA 0.355 4.674 4.320 -0.002 0.000 0.264 6 K C -1.096 175.500 176.600 -0.008 0.000 0.967 6 K CA -0.680 55.583 56.287 -0.041 0.000 0.844 6 K CB 2.109 34.576 32.500 -0.054 0.000 1.099 6 K HN 0.166 nan 8.250 nan 0.000 0.441 7 V N 1.919 121.837 119.914 0.007 0.000 2.427 7 V HA 0.437 4.556 4.120 -0.002 0.000 0.286 7 V C 0.393 176.521 176.094 0.056 0.000 1.034 7 V CA -0.700 61.620 62.300 0.033 0.000 0.893 7 V CB 1.675 33.523 31.823 0.042 0.000 0.982 7 V HN 0.934 nan 8.190 nan 0.000 0.452 8 G N 2.652 111.488 108.800 0.060 0.000 2.379 8 G HA2 0.580 4.539 3.960 -0.002 0.000 0.327 8 G HA3 0.580 4.539 3.960 -0.002 0.000 0.327 8 G C -1.264 173.679 174.900 0.071 0.000 1.145 8 G CA -0.482 44.662 45.100 0.073 0.000 0.905 8 G HN 0.679 nan 8.290 nan 0.000 0.466 9 V N 4.328 124.283 119.914 0.069 0.000 2.531 9 V HA 0.544 4.663 4.120 -0.002 0.000 0.301 9 V C -0.443 175.659 176.094 0.012 0.000 1.034 9 V CA -0.970 61.351 62.300 0.036 0.000 0.865 9 V CB 1.420 33.257 31.823 0.023 0.000 0.995 9 V HN 0.607 nan 8.190 nan 0.000 0.424 10 L N 7.648 128.862 121.223 -0.016 0.000 2.325 10 L HA 0.763 5.102 4.340 -0.002 0.000 0.284 10 L C 0.724 177.445 176.870 -0.249 0.000 1.089 10 L CA 0.549 55.371 54.840 -0.031 0.000 0.836 10 L CB 0.499 42.571 42.059 0.022 0.000 1.184 10 L HN 1.042 nan 8.230 nan 0.000 0.444 11 G N 2.051 110.696 108.800 -0.257 0.000 3.069 11 G HA2 0.100 4.059 3.960 -0.002 0.000 0.686 11 G HA3 0.100 4.059 3.960 -0.002 0.000 0.686 11 G C -0.126 174.654 174.900 -0.200 0.000 1.161 11 G CA -0.500 44.347 45.100 -0.421 0.000 0.804 11 G HN 0.863 nan 8.290 nan 0.000 0.608 12 G N 0.554 109.268 108.800 -0.143 0.000 4.637 12 G HA2 0.716 4.675 3.960 -0.002 0.000 0.294 12 G HA3 0.716 4.675 3.960 -0.002 0.000 0.294 12 G C 0.740 175.560 174.900 -0.133 0.000 1.215 12 G CA 0.948 45.970 45.100 -0.129 0.000 0.943 12 G HN 1.341 nan 8.290 nan 0.000 0.572 13 G N -0.077 108.628 108.800 -0.159 0.000 2.509 13 G HA2 0.358 4.317 3.960 -0.002 0.000 0.269 13 G HA3 0.358 4.317 3.960 -0.002 0.000 0.269 13 G C 1.212 175.969 174.900 -0.239 0.000 1.416 13 G CA 0.208 45.209 45.100 -0.165 0.000 1.052 13 G HN 0.237 nan 8.290 nan 0.000 0.542 14 Q N -0.696 118.893 119.800 -0.352 0.000 2.181 14 Q HA -0.101 4.238 4.340 -0.002 0.000 0.205 14 Q C 2.294 178.004 176.000 -0.484 0.000 0.980 14 Q CA 1.251 56.690 55.803 -0.607 0.000 0.862 14 Q CB -0.478 27.408 28.738 -1.419 0.000 0.905 14 Q HN 0.540 nan 8.270 nan 0.000 0.429 15 L N 0.613 121.648 121.223 -0.313 0.000 2.027 15 L HA -0.064 4.275 4.340 -0.002 0.000 0.206 15 L C 2.665 179.430 176.870 -0.174 0.000 1.074 15 L CA 1.305 56.051 54.840 -0.156 0.000 0.745 15 L CB -1.117 40.903 42.059 -0.065 0.000 0.898 15 L HN 0.388 nan 8.230 nan 0.000 0.433 16 G N -0.214 108.475 108.800 -0.184 0.000 2.440 16 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 16 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 16 G C 1.745 176.542 174.900 -0.172 0.000 1.154 16 G CA 0.831 45.841 45.100 -0.150 0.000 0.767 16 G HN 0.251 nan 8.290 nan 0.000 0.552 17 R N -0.357 120.007 120.500 -0.226 0.000 2.083 17 R HA 0.018 4.357 4.340 -0.002 0.000 0.237 17 R C 2.677 178.792 176.300 -0.308 0.000 1.137 17 R CA 1.647 57.613 56.100 -0.224 0.000 0.951 17 R CB -0.291 29.877 30.300 -0.220 0.000 0.851 17 R HN 0.368 nan 8.270 nan 0.000 0.434 18 M N 0.122 119.388 119.600 -0.557 0.000 2.213 18 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 18 M C 2.092 177.973 176.300 -0.698 0.000 1.062 18 M CA 0.972 55.721 55.300 -0.919 0.000 1.105 18 M CB -0.204 31.184 32.600 -2.020 0.000 1.385 18 M HN 0.221 nan 8.290 nan 0.000 0.417 19 L N 0.004 120.972 121.223 -0.424 0.000 2.017 19 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 19 L C 2.191 179.054 176.870 -0.013 0.000 1.073 19 L CA 1.658 56.483 54.840 -0.024 0.000 0.745 19 L CB -0.669 41.421 42.059 0.051 0.000 0.894 19 L HN 0.012 nan 8.230 nan 0.000 0.432 20 V N -0.274 119.605 119.914 -0.057 0.000 2.515 20 V HA -0.251 3.868 4.120 -0.002 0.000 0.250 20 V C 2.479 178.563 176.094 -0.017 0.000 1.058 20 V CA 1.673 63.969 62.300 -0.007 0.000 1.064 20 V CB -0.553 31.265 31.823 -0.008 0.000 0.675 20 V HN 0.505 nan 8.190 nan 0.000 0.461 21 E N 0.096 120.250 120.200 -0.075 0.000 2.051 21 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 21 E C 2.399 179.001 176.600 0.003 0.000 0.991 21 E CA 1.679 58.051 56.400 -0.048 0.000 0.799 21 E CB -0.218 29.429 29.700 -0.090 0.000 0.748 21 E HN 0.559 nan 8.360 nan 0.000 0.449 22 S N 0.855 116.568 115.700 0.022 0.000 2.368 22 S HA -0.168 4.301 4.470 -0.002 0.000 0.225 22 S C 2.134 176.788 174.600 0.089 0.000 1.030 22 S CA 1.009 59.261 58.200 0.087 0.000 0.999 22 S CB -0.189 63.105 63.200 0.157 0.000 0.844 22 S HN 0.378 nan 8.310 nan 0.000 0.459 23 A N 2.478 125.345 122.820 0.079 0.000 1.930 23 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 23 A C 1.933 179.546 177.584 0.048 0.000 1.175 23 A CA 1.376 53.456 52.037 0.071 0.000 0.627 23 A CB -0.668 18.371 19.000 0.065 0.000 0.815 23 A HN 0.401 nan 8.150 nan 0.000 0.443 24 N N -0.029 118.697 118.700 0.043 0.000 2.149 24 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 24 N C 1.774 177.305 175.510 0.034 0.000 1.019 24 N CA 1.049 54.119 53.050 0.033 0.000 0.857 24 N CB -0.384 38.120 38.487 0.030 0.000 0.997 24 N HN 0.379 nan 8.380 nan 0.000 0.426 25 R N 0.237 120.767 120.500 0.051 0.000 2.096 25 R HA 0.017 4.356 4.340 -0.002 0.000 0.235 25 R C 1.595 177.944 176.300 0.081 0.000 1.127 25 R CA 0.596 56.734 56.100 0.063 0.000 0.968 25 R CB -0.321 30.024 30.300 0.075 0.000 0.861 25 R HN 0.311 nan 8.270 nan 0.000 0.440 26 L N 0.173 121.451 121.223 0.091 0.000 2.607 26 L HA 0.107 4.446 4.340 -0.002 0.000 0.228 26 L C -0.126 176.728 176.870 -0.028 0.000 1.123 26 L CA 0.260 55.171 54.840 0.118 0.000 0.890 26 L CB -0.346 41.831 42.059 0.197 0.000 1.103 26 L HN 0.366 nan 8.230 nan 0.000 0.468 27 N N 0.486 119.166 118.700 -0.032 0.000 2.747 27 N HA -0.194 4.545 4.740 -0.002 0.000 0.249 27 N C -0.130 175.300 175.510 -0.134 0.000 1.107 27 N CA 0.089 53.087 53.050 -0.087 0.000 0.707 27 N CB -0.975 37.443 38.487 -0.115 0.000 1.054 27 N HN 0.221 nan 8.380 nan 0.000 0.555 28 I N 1.334 121.853 120.570 -0.085 0.000 2.331 28 I HA 0.071 4.240 4.170 -0.002 0.000 0.292 28 I C 0.806 176.884 176.117 -0.066 0.000 0.998 28 I CA -0.193 61.053 61.300 -0.090 0.000 1.267 28 I CB 1.333 39.314 38.000 -0.031 0.000 1.386 28 I HN 0.127 nan 8.210 nan 0.000 0.476 29 Q N 5.262 124.995 119.800 -0.111 0.000 2.311 29 Q HA 0.299 4.638 4.340 -0.002 0.000 0.272 29 Q C -1.347 174.619 176.000 -0.058 0.000 1.012 29 Q CA -0.067 55.648 55.803 -0.147 0.000 0.891 29 Q CB 0.937 29.509 28.738 -0.275 0.000 1.201 29 Q HN 0.477 nan 8.270 nan 0.000 0.391 30 V N 4.631 124.567 119.914 0.037 0.000 2.540 30 V HA 0.353 4.472 4.120 -0.002 0.000 0.302 30 V C -0.702 175.561 176.094 0.282 0.000 1.035 30 V CA -1.005 61.375 62.300 0.134 0.000 0.873 30 V CB 2.043 33.960 31.823 0.156 0.000 0.992 30 V HN 0.784 nan 8.190 nan 0.000 0.428 31 N N 3.035 121.869 118.700 0.224 0.000 2.476 31 N HA 0.481 5.220 4.740 -0.002 0.000 0.257 31 N C -0.643 175.050 175.510 0.305 0.000 0.970 31 N CA -0.226 53.021 53.050 0.327 0.000 0.938 31 N CB 2.054 40.649 38.487 0.179 0.000 1.144 31 N HN 0.393 nan 8.380 nan 0.000 0.500 32 V N 2.443 122.603 119.914 0.411 0.000 2.509 32 V HA 0.313 4.432 4.120 -0.002 0.000 0.284 32 V C 0.006 176.150 176.094 0.083 0.000 1.047 32 V CA -0.768 61.592 62.300 0.099 0.000 0.952 32 V CB 1.515 33.254 31.823 -0.140 0.000 0.988 32 V HN 0.394 nan 8.190 nan 0.000 0.469 33 L N 5.383 126.648 121.223 0.070 0.000 2.294 33 L HA 0.805 5.144 4.340 -0.002 0.000 0.283 33 L C -0.674 176.266 176.870 0.116 0.000 1.015 33 L CA 0.646 55.544 54.840 0.097 0.000 0.831 33 L CB 0.587 42.720 42.059 0.123 0.000 1.217 33 L HN 0.875 nan 8.230 nan 0.000 0.420 34 D N 3.010 123.463 120.400 0.089 0.000 2.893 34 D HA 0.377 5.016 4.640 -0.002 0.000 0.346 34 D C -1.081 175.246 176.300 0.045 0.000 1.402 34 D CA 0.062 54.132 54.000 0.115 0.000 0.815 34 D CB 1.507 42.344 40.800 0.061 0.000 1.403 34 D HN 0.706 nan 8.370 nan 0.000 0.484 35 A N 0.748 123.590 122.820 0.037 0.000 2.536 35 A HA 0.271 4.590 4.320 -0.002 0.000 0.234 35 A C 0.005 177.578 177.584 -0.018 0.000 1.076 35 A CA 0.417 52.459 52.037 0.007 0.000 0.769 35 A CB -0.099 18.906 19.000 0.008 0.000 1.020 35 A HN 0.415 nan 8.150 nan 0.000 0.508 36 D N -0.224 120.165 120.400 -0.019 0.000 2.360 36 D HA 0.243 4.882 4.640 -0.002 0.000 0.242 36 D C 1.127 177.402 176.300 -0.041 0.000 1.184 36 D CA 1.086 55.067 54.000 -0.031 0.000 0.930 36 D CB 0.473 41.264 40.800 -0.015 0.000 1.161 36 D HN 0.724 nan 8.370 nan 0.000 0.447 37 N N -0.730 117.937 118.700 -0.056 0.000 2.936 37 N HA -0.236 4.503 4.740 -0.002 0.000 0.236 37 N C -0.737 174.740 175.510 -0.056 0.000 0.930 37 N CA 1.328 54.350 53.050 -0.048 0.000 0.966 37 N CB -1.278 37.194 38.487 -0.026 0.000 1.090 37 N HN 0.361 nan 8.380 nan 0.000 0.592 38 S N -0.866 114.789 115.700 -0.074 0.000 2.566 38 S HA 0.208 4.677 4.470 -0.002 0.000 0.280 38 S C -1.125 173.427 174.600 -0.080 0.000 1.343 38 S CA -0.298 57.860 58.200 -0.070 0.000 1.036 38 S CB 0.920 64.073 63.200 -0.078 0.000 0.866 38 S HN 0.080 nan 8.310 nan 0.000 0.526 39 P HA -0.227 nan 4.420 nan 0.000 0.219 39 P C 1.583 178.832 177.300 -0.086 0.000 1.158 39 P CA 2.488 65.556 63.100 -0.052 0.000 0.895 39 P CB -0.254 31.412 31.700 -0.055 0.000 0.792 40 A N -0.786 121.961 122.820 -0.122 0.000 1.968 40 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 40 A C 1.998 179.475 177.584 -0.179 0.000 1.169 40 A CA 1.375 53.328 52.037 -0.140 0.000 0.638 40 A CB -0.804 18.109 19.000 -0.146 0.000 0.812 40 A HN 0.175 nan 8.150 nan 0.000 0.446 41 K N -0.211 120.035 120.400 -0.255 0.000 2.288 41 K HA -0.097 4.222 4.320 -0.002 0.000 0.201 41 K C 1.802 178.303 176.600 -0.165 0.000 1.048 41 K CA 1.073 57.122 56.287 -0.398 0.000 0.956 41 K CB -0.142 32.094 32.500 -0.440 0.000 0.746 41 K HN 0.610 nan 8.250 nan 0.000 0.461 42 Q N 0.711 120.447 119.800 -0.108 0.000 2.439 42 Q HA -0.079 4.260 4.340 -0.002 0.000 0.211 42 Q C 1.601 177.583 176.000 -0.030 0.000 0.978 42 Q CA 0.883 56.653 55.803 -0.055 0.000 0.897 42 Q CB -0.154 28.559 28.738 -0.041 0.000 0.956 42 Q HN 0.513 nan 8.270 nan 0.000 0.483 43 I N -4.000 116.553 120.570 -0.027 0.000 3.936 43 I HA 0.319 4.488 4.170 -0.002 0.000 0.330 43 I C 0.130 176.266 176.117 0.031 0.000 1.509 43 I CA -0.487 60.810 61.300 -0.005 0.000 1.126 43 I CB 1.093 39.082 38.000 -0.018 0.000 1.115 43 I HN -0.155 nan 8.210 nan 0.000 0.424 44 S N 1.826 117.558 115.700 0.054 0.000 2.381 44 S HA 0.658 5.127 4.470 -0.002 0.000 0.193 44 S C -0.062 174.607 174.600 0.116 0.000 1.287 44 S CA -0.189 58.094 58.200 0.139 0.000 1.199 44 S CB 0.847 64.172 63.200 0.209 0.000 1.214 44 S HN 0.388 nan 8.310 nan 0.000 0.444 45 A N 4.225 127.090 122.820 0.075 0.000 2.915 45 A HA 0.619 4.938 4.320 -0.002 0.000 0.292 45 A C 0.150 177.769 177.584 0.058 0.000 1.632 45 A CA -0.018 52.039 52.037 0.033 0.000 1.337 45 A CB -0.995 18.025 19.000 0.033 0.000 1.111 45 A HN 1.180 nan 8.150 nan 0.000 0.569 46 H N -1.559 117.487 119.070 -0.041 0.000 2.947 46 H HA 0.610 5.165 4.556 -0.002 0.000 0.290 46 H C -0.067 175.171 175.328 -0.150 0.000 1.430 46 H CA -0.330 55.652 56.048 -0.110 0.000 1.189 46 H CB 0.619 30.290 29.762 -0.152 0.000 1.875 46 H HN 0.144 nan 8.280 nan 0.000 0.568 47 D N -0.811 119.639 120.400 0.084 0.000 2.350 47 D HA 0.088 4.727 4.640 -0.002 0.000 0.213 47 D C 1.718 178.030 176.300 0.021 0.000 1.031 47 D CA 0.552 54.560 54.000 0.013 0.000 0.861 47 D CB -0.607 40.209 40.800 0.026 0.000 0.926 47 D HN 0.765 nan 8.370 nan 0.000 0.520 48 G N -0.237 108.671 108.800 0.180 0.000 2.559 48 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.216 48 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.216 48 G C 0.632 175.560 174.900 0.046 0.000 1.126 48 G CA 0.130 45.287 45.100 0.095 0.000 0.778 48 G HN 0.321 nan 8.290 nan 0.000 0.543 49 H N -0.369 118.733 119.070 0.054 0.000 2.790 49 H HA 0.295 4.850 4.556 -0.002 0.000 0.358 49 H C -0.334 175.000 175.328 0.011 0.000 1.103 49 H CA -0.246 55.802 56.048 0.000 0.000 1.426 49 H CB 1.392 31.096 29.762 -0.097 0.000 1.424 49 H HN -0.136 nan 8.280 nan 0.000 0.599 50 V N 3.842 123.854 119.914 0.164 0.000 2.378 50 V HA 0.111 4.230 4.120 -0.002 0.000 0.288 50 V C 0.302 176.437 176.094 0.068 0.000 1.016 50 V CA -0.769 61.586 62.300 0.093 0.000 0.840 50 V CB 1.488 33.359 31.823 0.079 0.000 0.994 50 V HN 0.780 nan 8.190 nan 0.000 0.431 51 T N 4.172 118.754 114.554 0.046 0.000 2.851 51 T HA 0.677 5.026 4.350 -0.002 0.000 0.298 51 T C 0.593 175.305 174.700 0.019 0.000 0.977 51 T CA 0.569 62.684 62.100 0.026 0.000 1.126 51 T CB 1.197 70.074 68.868 0.015 0.000 0.916 51 T HN 1.275 nan 8.240 nan 0.000 0.529 52 G N 1.410 110.219 108.800 0.015 0.000 2.350 52 G HA2 0.358 4.317 3.960 -0.002 0.000 0.276 52 G HA3 0.358 4.317 3.960 -0.002 0.000 0.276 52 G C -1.088 173.795 174.900 -0.027 0.000 1.313 52 G CA -0.636 44.457 45.100 -0.012 0.000 0.903 52 G HN 0.743 nan 8.290 nan 0.000 0.490 53 S N -0.947 114.680 115.700 -0.121 0.000 2.537 53 S HA 0.668 5.137 4.470 -0.002 0.000 0.301 53 S C 0.528 174.927 174.600 -0.334 0.000 1.092 53 S CA -0.287 57.691 58.200 -0.369 0.000 1.048 53 S CB 0.664 63.567 63.200 -0.496 0.000 1.053 53 S HN 1.154 nan 8.310 nan 0.000 0.501 54 F N 1.874 121.822 119.950 -0.004 0.000 2.663 54 F HA 0.528 5.054 4.527 -0.001 0.000 0.299 54 F C 1.162 176.969 175.800 0.011 0.000 1.143 54 F CA -0.391 57.611 58.000 0.002 0.000 1.387 54 F CB -0.282 38.716 39.000 -0.004 0.000 1.019 54 F HN 0.397 nan 8.300 nan 0.000 0.523 55 K N 0.490 120.616 120.400 -0.457 0.000 2.380 55 K HA 0.142 4.461 4.320 -0.002 0.000 0.198 55 K C -0.104 176.415 176.600 -0.136 0.000 1.070 55 K CA 0.094 56.240 56.287 -0.236 0.000 1.040 55 K CB 0.458 32.742 32.500 -0.359 0.000 0.903 55 K HN 0.369 nan 8.250 nan 0.000 0.549 56 E N 1.714 121.821 120.200 -0.155 0.000 2.081 56 E HA 0.069 4.418 4.350 -0.002 0.000 0.281 56 E C 0.483 177.061 176.600 -0.037 0.000 0.986 56 E CA -0.271 56.078 56.400 -0.086 0.000 0.796 56 E CB 1.529 31.174 29.700 -0.092 0.000 1.085 56 E HN 0.114 nan 8.360 nan 0.000 0.398 57 R N 4.266 124.753 120.500 -0.022 0.000 2.162 57 R HA -0.296 4.043 4.340 -0.002 0.000 0.245 57 R C 1.853 178.149 176.300 -0.006 0.000 1.129 57 R CA 2.563 58.658 56.100 -0.008 0.000 0.940 57 R CB -0.211 30.081 30.300 -0.013 0.000 0.875 57 R HN 0.585 nan 8.270 nan 0.000 0.437 58 E N 0.359 120.552 120.200 -0.012 0.000 2.268 58 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 58 E C 1.687 178.288 176.600 0.002 0.000 0.995 58 E CA 1.350 57.746 56.400 -0.006 0.000 0.836 58 E CB -0.176 29.517 29.700 -0.010 0.000 0.763 58 E HN 0.572 nan 8.360 nan 0.000 0.491 59 A N 1.461 124.283 122.820 0.003 0.000 1.903 59 A HA 0.065 4.384 4.320 -0.002 0.000 0.213 59 A C 2.530 180.133 177.584 0.032 0.000 1.185 59 A CA 0.878 52.924 52.037 0.016 0.000 0.628 59 A CB -0.502 18.504 19.000 0.011 0.000 0.830 59 A HN 0.126 nan 8.150 nan 0.000 0.446 60 V N 0.675 120.609 119.914 0.033 0.000 2.407 60 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 60 V C 2.578 178.691 176.094 0.032 0.000 1.055 60 V CA 2.225 64.553 62.300 0.047 0.000 1.049 60 V CB -0.904 30.947 31.823 0.046 0.000 0.662 60 V HN 0.533 nan 8.190 nan 0.000 0.455 61 R N 0.142 120.653 120.500 0.019 0.000 2.148 61 R HA -0.144 4.195 4.340 -0.002 0.000 0.227 61 R C 2.313 178.624 176.300 0.018 0.000 1.103 61 R CA 1.355 57.463 56.100 0.014 0.000 0.983 61 R CB -0.292 30.010 30.300 0.004 0.000 0.874 61 R HN 0.688 nan 8.270 nan 0.000 0.451 62 Q N 0.392 120.205 119.800 0.022 0.000 2.137 62 Q HA -0.084 4.255 4.340 -0.002 0.000 0.198 62 Q C 1.990 178.009 176.000 0.033 0.000 0.960 62 Q CA 0.634 56.452 55.803 0.024 0.000 0.847 62 Q CB -0.218 28.535 28.738 0.025 0.000 0.915 62 Q HN 0.145 nan 8.270 nan 0.000 0.448 63 L N 1.759 123.008 121.223 0.043 0.000 1.970 63 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 63 L C 2.422 179.319 176.870 0.044 0.000 1.071 63 L CA 2.305 57.177 54.840 0.053 0.000 0.751 63 L CB -1.176 40.923 42.059 0.066 0.000 0.889 63 L HN 0.215 nan 8.230 nan 0.000 0.432 64 A N 0.239 123.082 122.820 0.039 0.000 1.884 64 A HA -0.343 3.976 4.320 -0.002 0.000 0.219 64 A C 2.201 179.801 177.584 0.027 0.000 1.197 64 A CA 2.782 54.839 52.037 0.034 0.000 0.637 64 A CB -0.890 18.127 19.000 0.029 0.000 0.827 64 A HN 0.676 nan 8.150 nan 0.000 0.450 65 K N -0.248 120.166 120.400 0.022 0.000 2.515 65 K HA -0.042 4.277 4.320 -0.002 0.000 0.196 65 K C 0.952 177.561 176.600 0.014 0.000 1.038 65 K CA 1.678 57.975 56.287 0.016 0.000 0.967 65 K CB -0.494 32.014 32.500 0.013 0.000 0.780 65 K HN 0.481 nan 8.250 nan 0.000 0.483 66 T N -2.608 111.957 114.554 0.018 0.000 3.092 66 T HA 0.305 4.654 4.350 -0.002 0.000 0.258 66 T C 0.329 175.034 174.700 0.009 0.000 1.031 66 T CA -0.730 61.378 62.100 0.013 0.000 0.925 66 T CB -0.400 68.478 68.868 0.016 0.000 1.036 66 T HN 0.172 nan 8.240 nan 0.000 0.544 67 C N 1.097 120.407 119.300 0.016 0.000 2.719 67 C HA 0.572 5.031 4.460 -0.002 0.000 0.327 67 C C 0.930 175.928 174.990 0.013 0.000 1.238 67 C CA -0.758 58.269 59.018 0.015 0.000 1.727 67 C CB 2.202 29.959 27.740 0.029 0.000 2.256 67 C HN 0.377 nan 8.230 nan 0.000 0.489 68 D N -0.095 120.310 120.400 0.010 0.000 2.262 68 D HA 0.107 4.746 4.640 -0.002 0.000 0.212 68 D C 0.031 176.343 176.300 0.020 0.000 0.964 68 D CA 1.326 55.334 54.000 0.012 0.000 0.875 68 D CB 0.466 41.269 40.800 0.004 0.000 0.996 68 D HN 0.343 nan 8.370 nan 0.000 0.497 69 V N 1.143 121.070 119.914 0.022 0.000 2.789 69 V HA 0.440 4.559 4.120 -0.002 0.000 0.311 69 V C -0.151 175.966 176.094 0.037 0.000 1.073 69 V CA -0.916 61.401 62.300 0.028 0.000 0.921 69 V CB 2.873 34.707 31.823 0.018 0.000 1.009 69 V HN -0.270 nan 8.190 nan 0.000 0.426 70 V N 2.167 122.109 119.914 0.046 0.000 2.604 70 V HA 0.784 4.903 4.120 -0.002 0.000 0.305 70 V C -0.026 176.103 176.094 0.058 0.000 1.043 70 V CA -0.109 62.223 62.300 0.054 0.000 0.888 70 V CB 2.179 34.036 31.823 0.057 0.000 0.995 70 V HN 1.045 nan 8.190 nan 0.000 0.429 71 T N 2.507 117.099 114.554 0.064 0.000 2.865 71 T HA 0.869 5.218 4.350 -0.002 0.000 0.294 71 T C -1.022 173.695 174.700 0.029 0.000 1.119 71 T CA 0.115 62.262 62.100 0.077 0.000 1.007 71 T CB 1.893 70.869 68.868 0.180 0.000 1.225 71 T HN 1.077 nan 8.240 nan 0.000 0.515 72 A N 0.875 123.682 122.820 -0.021 0.000 2.413 72 A HA 0.717 5.036 4.320 -0.002 0.000 0.307 72 A C 0.147 177.627 177.584 -0.173 0.000 1.087 72 A CA -0.488 51.486 52.037 -0.104 0.000 0.750 72 A CB 1.638 20.569 19.000 -0.115 0.000 1.296 72 A HN 0.806 nan 8.150 nan 0.000 0.423 73 E N 0.694 120.760 120.200 -0.223 0.000 2.558 73 E HA 0.335 4.684 4.350 -0.002 0.000 0.205 73 E C -0.828 175.617 176.600 -0.260 0.000 1.006 73 E CA 0.215 56.476 56.400 -0.232 0.000 0.961 73 E CB -0.200 29.374 29.700 -0.209 0.000 1.044 73 E HN 0.594 nan 8.360 nan 0.000 0.465 74 I N -1.800 118.601 120.570 -0.282 0.000 3.066 74 I HA 0.252 4.421 4.170 -0.002 0.000 0.307 74 I C -0.293 175.657 176.117 -0.278 0.000 1.366 74 I CA -0.904 60.237 61.300 -0.265 0.000 0.972 74 I CB 1.796 39.635 38.000 -0.268 0.000 1.307 74 I HN -0.272 nan 8.210 nan 0.000 0.470 75 E N 0.095 120.059 120.200 -0.393 0.000 2.501 75 E HA 0.200 4.549 4.350 -0.002 0.000 0.201 75 E C -0.218 176.121 176.600 -0.435 0.000 1.016 75 E CA -0.003 56.143 56.400 -0.424 0.000 0.920 75 E CB -0.036 29.425 29.700 -0.398 0.000 1.023 75 E HN 0.456 nan 8.360 nan 0.000 0.474 76 H N 1.057 120.132 119.070 0.008 0.000 2.499 76 H HA 0.271 4.826 4.556 -0.001 0.000 0.262 76 H C 0.058 175.482 175.328 0.161 0.000 1.363 76 H CA -0.468 55.627 56.048 0.078 0.000 1.072 76 H CB -0.317 29.495 29.762 0.083 0.000 1.602 76 H HN 0.053 nan 8.280 nan 0.000 0.526 77 V N -2.207 117.824 119.914 0.194 0.000 2.975 77 V HA 0.276 4.395 4.120 -0.002 0.000 0.318 77 V C 0.614 176.810 176.094 0.169 0.000 1.077 77 V CA -1.236 61.217 62.300 0.255 0.000 1.000 77 V CB 2.548 34.467 31.823 0.161 0.000 1.066 77 V HN 0.100 nan 8.190 nan 0.000 0.452 78 D N 2.069 122.560 120.400 0.152 0.000 2.383 78 D HA 0.090 4.729 4.640 -0.002 0.000 0.245 78 D C 1.469 177.807 176.300 0.063 0.000 1.263 78 D CA 0.615 54.691 54.000 0.127 0.000 0.936 78 D CB 1.038 41.898 40.800 0.100 0.000 1.053 78 D HN 0.941 nan 8.370 nan 0.000 0.507 79 T N 0.963 115.514 114.554 -0.004 0.000 3.113 79 T HA -0.116 4.233 4.350 -0.002 0.000 0.263 79 T C 1.489 175.956 174.700 -0.388 0.000 1.143 79 T CA 0.646 62.677 62.100 -0.116 0.000 1.090 79 T CB -0.353 68.477 68.868 -0.064 0.000 0.922 79 T HN 0.327 nan 8.240 nan 0.000 0.521 80 Y N 1.396 121.615 120.300 -0.136 0.000 2.314 80 Y HA 0.445 4.995 4.550 -0.001 0.000 0.294 80 Y C 2.924 178.688 175.900 -0.227 0.000 1.119 80 Y CA 0.321 58.281 58.100 -0.233 0.000 1.179 80 Y CB -0.653 37.727 38.460 -0.134 0.000 1.025 80 Y HN 0.305 nan 8.280 nan 0.000 0.541 81 A N 0.105 122.939 122.820 0.024 0.000 1.933 81 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 81 A C 2.170 179.705 177.584 -0.081 0.000 1.175 81 A CA 1.325 53.352 52.037 -0.017 0.000 0.628 81 A CB -0.967 18.043 19.000 0.016 0.000 0.814 81 A HN 0.457 nan 8.150 nan 0.000 0.444 82 L N -0.973 120.182 121.223 -0.113 0.000 2.056 82 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 82 L C 2.655 179.339 176.870 -0.311 0.000 1.078 82 L CA 1.731 56.498 54.840 -0.121 0.000 0.749 82 L CB -0.547 41.499 42.059 -0.022 0.000 0.901 82 L HN 0.572 nan 8.230 nan 0.000 0.433 83 E N 0.539 120.321 120.200 -0.697 0.000 2.097 83 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 83 E C 1.913 178.270 176.600 -0.405 0.000 1.000 83 E CA 1.663 57.427 56.400 -1.059 0.000 0.804 83 E CB 0.077 28.919 29.700 -1.431 0.000 0.740 83 E HN 0.531 nan 8.360 nan 0.000 0.454 84 E N -0.161 119.895 120.200 -0.240 0.000 2.085 84 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 84 E C 2.159 178.721 176.600 -0.064 0.000 0.994 84 E CA 1.757 58.088 56.400 -0.114 0.000 0.801 84 E CB -0.108 29.549 29.700 -0.071 0.000 0.743 84 E HN 0.361 nan 8.360 nan 0.000 0.453 85 V N -1.929 117.952 119.914 -0.055 0.000 3.623 85 V HA 0.291 4.410 4.120 -0.002 0.000 0.271 85 V C 2.050 178.155 176.094 0.018 0.000 1.248 85 V CA 0.685 62.979 62.300 -0.010 0.000 1.156 85 V CB -0.028 31.796 31.823 0.002 0.000 0.870 85 V HN 0.156 nan 8.190 nan 0.000 0.453 86 A N 1.988 124.822 122.820 0.023 0.000 2.139 86 A HA -0.173 4.146 4.320 -0.002 0.000 0.221 86 A C 2.514 180.152 177.584 0.089 0.000 1.159 86 A CA 2.275 54.378 52.037 0.110 0.000 0.662 86 A CB -0.718 18.432 19.000 0.250 0.000 0.796 86 A HN 0.941 nan 8.150 nan 0.000 0.463 87 S N -0.600 115.133 115.700 0.056 0.000 2.357 87 S HA -0.131 4.338 4.470 -0.002 0.000 0.221 87 S C 1.780 176.403 174.600 0.039 0.000 1.031 87 S CA 1.169 59.398 58.200 0.048 0.000 0.982 87 S CB -0.433 62.787 63.200 0.033 0.000 0.853 87 S HN 0.641 nan 8.310 nan 0.000 0.458 88 E N 0.310 120.529 120.200 0.031 0.000 2.028 88 E HA 0.088 4.437 4.350 -0.002 0.000 0.191 88 E C 0.185 176.803 176.600 0.031 0.000 0.988 88 E CA 1.078 57.494 56.400 0.026 0.000 0.799 88 E CB 0.086 29.798 29.700 0.020 0.000 0.755 88 E HN 0.331 nan 8.360 nan 0.000 0.447 89 V N 0.884 120.822 119.914 0.039 0.000 2.823 89 V HA 0.183 4.302 4.120 -0.002 0.000 0.312 89 V C -1.035 175.094 176.094 0.058 0.000 1.072 89 V CA -0.835 61.491 62.300 0.043 0.000 0.937 89 V CB 1.959 33.806 31.823 0.040 0.000 1.013 89 V HN 0.012 nan 8.190 nan 0.000 0.430 90 K N 4.950 125.381 120.400 0.051 0.000 2.414 90 K HA 0.411 4.730 4.320 -0.002 0.000 0.272 90 K C -0.828 175.812 176.600 0.068 0.000 0.993 90 K CA 0.259 56.580 56.287 0.057 0.000 0.964 90 K CB 0.623 33.146 32.500 0.039 0.000 0.925 90 K HN 0.484 nan 8.250 nan 0.000 0.487 91 I N 2.375 122.996 120.570 0.086 0.000 2.533 91 I HA 0.214 4.383 4.170 -0.002 0.000 0.290 91 I C -0.649 175.509 176.117 0.069 0.000 1.056 91 I CA -0.619 60.740 61.300 0.098 0.000 1.057 91 I CB 1.918 40.025 38.000 0.178 0.000 1.240 91 I HN 0.471 nan 8.210 nan 0.000 0.423 92 E N 7.212 127.443 120.200 0.051 0.000 2.291 92 E HA 0.397 4.746 4.350 -0.002 0.000 0.276 92 E C -2.564 174.059 176.600 0.038 0.000 0.896 92 E CA -1.614 54.808 56.400 0.036 0.000 0.774 92 E CB 2.671 32.377 29.700 0.010 0.000 1.227 92 E HN 0.196 nan 8.360 nan 0.000 0.413 93 P HA 0.031 nan 4.420 nan 0.000 0.293 93 P C 0.090 177.400 177.300 0.017 0.000 1.298 93 P CA -0.363 62.764 63.100 0.046 0.000 0.757 93 P CB 0.291 32.045 31.700 0.089 0.000 1.262 94 S N -0.471 115.223 115.700 -0.011 0.000 2.579 94 S HA 0.035 4.504 4.470 -0.002 0.000 0.275 94 S C 1.440 175.963 174.600 -0.128 0.000 1.345 94 S CA -0.757 57.371 58.200 -0.119 0.000 1.031 94 S CB -0.236 62.814 63.200 -0.250 0.000 0.892 94 S HN 0.734 nan 8.310 nan 0.000 0.529 95 W N 1.692 122.971 121.300 -0.035 0.000 2.525 95 W HA -0.055 4.604 4.660 -0.001 0.000 0.259 95 W C 1.321 177.785 176.519 -0.093 0.000 1.253 95 W CA 0.760 58.061 57.345 -0.073 0.000 1.262 95 W CB -0.689 28.727 29.460 -0.075 0.000 1.122 95 W HN 0.768 nan 8.180 nan 0.000 0.607 96 Q N 2.301 121.599 119.800 -0.837 0.000 2.049 96 Q HA -0.026 4.313 4.340 -0.002 0.000 0.198 96 Q C 2.519 178.367 176.000 -0.254 0.000 0.971 96 Q CA 2.958 58.354 55.803 -0.679 0.000 0.833 96 Q CB -0.877 27.329 28.738 -0.886 0.000 0.896 96 Q HN 0.159 nan 8.270 nan 0.000 0.434 97 A N 0.698 123.384 122.820 -0.222 0.000 1.865 97 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 97 A C 2.189 179.648 177.584 -0.209 0.000 1.191 97 A CA 1.809 53.761 52.037 -0.141 0.000 0.623 97 A CB -1.015 17.960 19.000 -0.042 0.000 0.826 97 A HN 0.495 nan 8.150 nan 0.000 0.444 98 I N -1.099 119.387 120.570 -0.140 0.000 2.335 98 I HA -0.270 3.899 4.170 -0.002 0.000 0.251 98 I C 2.717 178.785 176.117 -0.082 0.000 1.129 98 I CA 1.642 62.863 61.300 -0.131 0.000 1.402 98 I CB -0.314 37.650 38.000 -0.061 0.000 1.069 98 I HN 0.370 nan 8.210 nan 0.000 0.424 99 R N 0.385 120.875 120.500 -0.018 0.000 2.062 99 R HA -0.128 4.211 4.340 -0.002 0.000 0.229 99 R C 2.325 178.627 176.300 0.002 0.000 1.128 99 R CA 1.937 58.047 56.100 0.018 0.000 0.960 99 R CB -0.217 30.135 30.300 0.086 0.000 0.855 99 R HN 0.254 nan 8.270 nan 0.000 0.432 100 T N 1.454 115.990 114.554 -0.030 0.000 2.595 100 T HA -0.143 4.206 4.350 -0.002 0.000 0.264 100 T C 1.875 176.559 174.700 -0.027 0.000 1.058 100 T CA 1.750 63.843 62.100 -0.012 0.000 1.166 100 T CB -0.259 68.601 68.868 -0.014 0.000 0.863 100 T HN 0.181 nan 8.240 nan 0.000 0.415 101 I N 1.981 122.464 120.570 -0.145 0.000 2.185 101 I HA -0.293 3.876 4.170 -0.002 0.000 0.246 101 I C 2.857 178.925 176.117 -0.081 0.000 1.088 101 I CA 1.678 62.875 61.300 -0.173 0.000 1.347 101 I CB -0.626 37.166 38.000 -0.348 0.000 1.041 101 I HN 0.460 nan 8.210 nan 0.000 0.415 102 Q N 1.012 120.775 119.800 -0.062 0.000 2.500 102 Q HA -0.146 4.193 4.340 -0.002 0.000 0.213 102 Q C 0.660 176.728 176.000 0.113 0.000 0.974 102 Q CA 0.860 56.662 55.803 -0.003 0.000 0.918 102 Q CB -0.260 28.480 28.738 0.004 0.000 0.980 102 Q HN 0.450 nan 8.270 nan 0.000 0.505 103 N N 0.804 119.562 118.700 0.096 0.000 2.518 103 N HA 0.096 4.835 4.740 -0.002 0.000 0.254 103 N C -0.301 175.274 175.510 0.108 0.000 0.979 103 N CA -0.216 52.913 53.050 0.132 0.000 0.930 103 N CB 1.283 39.847 38.487 0.128 0.000 1.152 103 N HN 0.127 nan 8.380 nan 0.000 0.505 104 K N 2.278 122.766 120.400 0.147 0.000 2.152 104 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 104 K C 1.427 177.969 176.600 -0.096 0.000 1.048 104 K CA 1.259 57.611 56.287 0.107 0.000 0.933 104 K CB -0.081 32.548 32.500 0.216 0.000 0.721 104 K HN 0.423 nan 8.250 nan 0.000 0.447 105 F N 2.404 122.129 119.950 -0.376 0.000 2.163 105 F HA -0.074 4.452 4.527 -0.001 0.000 0.297 105 F C 1.424 177.068 175.800 -0.259 0.000 1.094 105 F CA 1.346 58.966 58.000 -0.634 0.000 1.290 105 F CB -0.205 38.475 39.000 -0.533 0.000 1.017 105 F HN 0.017 nan 8.300 nan 0.000 0.483 106 N N -0.377 118.300 118.700 -0.038 0.000 2.244 106 N HA -0.215 4.524 4.740 -0.002 0.000 0.183 106 N C 1.908 177.410 175.510 -0.013 0.000 1.016 106 N CA 0.835 53.860 53.050 -0.041 0.000 0.866 106 N CB -0.268 38.265 38.487 0.077 0.000 0.980 106 N HN 0.456 nan 8.380 nan 0.000 0.430 107 Q N 1.809 121.617 119.800 0.013 0.000 2.050 107 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 107 Q C 1.488 177.535 176.000 0.078 0.000 0.980 107 Q CA 1.401 57.267 55.803 0.104 0.000 0.840 107 Q CB 0.139 28.925 28.738 0.081 0.000 0.898 107 Q HN 0.302 nan 8.270 nan 0.000 0.424 108 K N 0.060 120.430 120.400 -0.050 0.000 2.026 108 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 108 K C 2.057 178.628 176.600 -0.048 0.000 1.048 108 K CA 1.385 57.653 56.287 -0.032 0.000 0.929 108 K CB -0.048 32.427 32.500 -0.042 0.000 0.713 108 K HN 0.247 nan 8.250 nan 0.000 0.439 109 E N 0.311 120.397 120.200 -0.190 0.000 2.110 109 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 109 E C 2.020 178.621 176.600 0.001 0.000 0.988 109 E CA 1.301 57.614 56.400 -0.144 0.000 0.804 109 E CB -0.289 29.233 29.700 -0.296 0.000 0.745 109 E HN 0.471 nan 8.360 nan 0.000 0.458 110 H N 0.795 119.842 119.070 -0.038 0.000 2.357 110 H HA 0.014 4.569 4.556 -0.002 0.000 0.301 110 H C 2.167 177.523 175.328 0.047 0.000 1.082 110 H CA 1.240 57.299 56.048 0.019 0.000 1.342 110 H CB -0.195 29.572 29.762 0.007 0.000 1.389 110 H HN 0.022 nan 8.280 nan 0.000 0.511 111 L N 0.073 121.272 121.223 -0.041 0.000 2.083 111 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 111 L C 2.631 179.499 176.870 -0.004 0.000 1.083 111 L CA 1.128 55.903 54.840 -0.109 0.000 0.752 111 L CB -0.346 41.700 42.059 -0.021 0.000 0.899 111 L HN 0.365 nan 8.230 nan 0.000 0.433 112 R N 0.551 121.049 120.500 -0.003 0.000 2.105 112 R HA -0.183 4.156 4.340 -0.002 0.000 0.239 112 R C 2.088 178.372 176.300 -0.028 0.000 1.135 112 R CA 1.179 57.270 56.100 -0.014 0.000 0.967 112 R CB -0.373 29.909 30.300 -0.030 0.000 0.861 112 R HN 0.469 nan 8.270 nan 0.000 0.442 113 K N -0.117 120.263 120.400 -0.034 0.000 2.281 113 K HA -0.153 4.166 4.320 -0.002 0.000 0.203 113 K C 1.044 177.423 176.600 -0.369 0.000 1.046 113 K CA 1.288 57.458 56.287 -0.195 0.000 0.938 113 K CB -0.051 32.274 32.500 -0.291 0.000 0.737 113 K HN 0.384 nan 8.250 nan 0.000 0.458 114 Y N 0.133 120.289 120.300 -0.240 0.000 2.524 114 Y HA 0.206 4.754 4.550 -0.002 0.000 0.266 114 Y C 1.131 176.943 175.900 -0.146 0.000 1.180 114 Y CA -0.197 57.775 58.100 -0.212 0.000 1.244 114 Y CB 0.757 39.046 38.460 -0.285 0.000 1.125 114 Y HN 0.160 nan 8.280 nan 0.000 0.524 115 G N 1.460 110.254 108.800 -0.011 0.000 2.273 115 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.280 115 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.280 115 G C -0.182 174.716 174.900 -0.003 0.000 1.047 115 G CA -0.156 44.933 45.100 -0.019 0.000 0.869 115 G HN 0.224 nan 8.290 nan 0.000 0.502 116 I N 0.529 121.101 120.570 0.003 0.000 2.352 116 I HA 0.206 4.375 4.170 -0.002 0.000 0.290 116 I C -1.727 174.397 176.117 0.011 0.000 1.036 116 I CA -2.710 58.590 61.300 0.000 0.000 1.336 116 I CB 0.672 38.666 38.000 -0.010 0.000 1.407 116 I HN -0.114 nan 8.210 nan 0.000 0.497 117 P HA 0.100 nan 4.420 nan 0.000 0.260 117 P C -0.446 176.887 177.300 0.053 0.000 1.185 117 P CA 0.519 63.639 63.100 0.032 0.000 0.763 117 P CB 0.348 32.072 31.700 0.039 0.000 0.776 118 M N 1.025 120.662 119.600 0.060 0.000 2.622 118 M HA 0.757 5.236 4.480 -0.002 0.000 0.276 118 M C -1.108 175.252 176.300 0.100 0.000 1.265 118 M CA -1.507 53.852 55.300 0.098 0.000 0.850 118 M CB 2.007 34.666 32.600 0.099 0.000 1.720 118 M HN 0.091 nan 8.290 nan 0.000 0.465 119 A N 1.181 124.095 122.820 0.157 0.000 2.450 119 A HA 0.316 4.635 4.320 -0.002 0.000 0.255 119 A C 0.015 177.655 177.584 0.093 0.000 1.096 119 A CA -0.140 51.976 52.037 0.132 0.000 0.778 119 A CB -0.034 19.063 19.000 0.162 0.000 1.031 119 A HN 0.859 nan 8.150 nan 0.000 0.494 120 E N 1.378 121.594 120.200 0.027 0.000 2.436 120 E HA 0.209 4.558 4.350 -0.002 0.000 0.262 120 E C 0.051 176.667 176.600 0.027 0.000 1.063 120 E CA 0.756 57.115 56.400 -0.067 0.000 0.944 120 E CB 0.281 29.980 29.700 -0.002 0.000 0.950 120 E HN 0.916 nan 8.360 nan 0.000 0.444 121 H N -0.190 118.987 119.070 0.177 0.000 2.918 121 H HA 0.551 5.106 4.556 -0.002 0.000 0.303 121 H C -0.834 174.646 175.328 0.253 0.000 1.380 121 H CA -1.277 54.928 56.048 0.262 0.000 1.134 121 H CB 1.190 31.227 29.762 0.458 0.000 1.842 121 H HN 0.238 nan 8.280 nan 0.000 0.533 122 R N 1.195 122.022 120.500 0.544 0.000 2.515 122 R HA 0.193 4.532 4.340 -0.002 0.000 0.291 122 R C -0.596 175.907 176.300 0.338 0.000 1.046 122 R CA -0.703 55.629 56.100 0.386 0.000 0.914 122 R CB 2.486 32.907 30.300 0.202 0.000 1.191 122 R HN 0.852 nan 8.270 nan 0.000 0.435 123 E N 2.332 122.679 120.200 0.245 0.000 2.383 123 E HA 0.134 4.483 4.350 -0.002 0.000 0.264 123 E C -0.765 175.811 176.600 -0.040 0.000 1.050 123 E CA -0.435 55.878 56.400 -0.145 0.000 0.896 123 E CB 0.693 30.034 29.700 -0.598 0.000 0.982 123 E HN 0.190 nan 8.360 nan 0.000 0.424 124 L N 5.321 126.508 121.223 -0.062 0.000 2.295 124 L HA 0.151 4.490 4.340 -0.002 0.000 0.281 124 L C 0.646 177.484 176.870 -0.053 0.000 1.018 124 L CA -0.060 54.764 54.840 -0.026 0.000 0.841 124 L CB 1.493 43.548 42.059 -0.007 0.000 1.218 124 L HN 0.585 nan 8.230 nan 0.000 0.424 125 V N 1.764 121.656 119.914 -0.038 0.000 2.426 125 V HA -0.022 4.097 4.120 -0.002 0.000 0.242 125 V C 1.719 177.804 176.094 -0.016 0.000 1.036 125 V CA 1.065 63.345 62.300 -0.033 0.000 1.044 125 V CB -0.105 31.708 31.823 -0.016 0.000 0.688 125 V HN 0.737 nan 8.190 nan 0.000 0.462 126 E N -0.248 119.948 120.200 -0.007 0.000 2.170 126 E HA -0.051 4.298 4.350 -0.002 0.000 0.191 126 E C 0.747 177.344 176.600 -0.006 0.000 0.981 126 E CA 0.329 56.727 56.400 -0.003 0.000 0.830 126 E CB -0.420 29.282 29.700 0.003 0.000 0.775 126 E HN 0.571 nan 8.360 nan 0.000 0.470 127 N N 0.494 119.189 118.700 -0.008 0.000 2.741 127 N HA -0.132 4.607 4.740 -0.002 0.000 0.250 127 N C -0.786 174.717 175.510 -0.011 0.000 1.115 127 N CA 1.384 54.427 53.050 -0.012 0.000 0.724 127 N CB -1.691 36.786 38.487 -0.016 0.000 1.090 127 N HN 0.393 nan 8.380 nan 0.000 0.558 128 T N -4.411 110.140 114.554 -0.004 0.000 2.902 128 T HA 0.578 4.927 4.350 -0.002 0.000 0.283 128 T C -1.839 172.862 174.700 0.003 0.000 1.009 128 T CA -1.979 60.119 62.100 -0.002 0.000 1.051 128 T CB 2.560 71.430 68.868 0.003 0.000 0.999 128 T HN -0.299 nan 8.240 nan 0.000 0.474 129 P HA 0.039 nan 4.420 nan 0.000 0.223 129 P C 1.315 178.629 177.300 0.023 0.000 1.144 129 P CA 0.823 63.928 63.100 0.008 0.000 0.783 129 P CB -0.088 31.611 31.700 -0.000 0.000 0.771 130 A N -0.333 122.498 122.820 0.019 0.000 1.975 130 A HA -0.143 4.176 4.320 -0.002 0.000 0.215 130 A C 2.299 179.902 177.584 0.032 0.000 1.170 130 A CA 1.107 53.160 52.037 0.026 0.000 0.656 130 A CB -0.949 18.063 19.000 0.020 0.000 0.821 130 A HN 0.188 nan 8.150 nan 0.000 0.449 131 E N -0.253 119.962 120.200 0.026 0.000 2.031 131 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 131 E C 1.852 178.474 176.600 0.037 0.000 0.994 131 E CA 1.489 57.906 56.400 0.028 0.000 0.800 131 E CB -0.252 29.460 29.700 0.020 0.000 0.752 131 E HN 0.352 nan 8.360 nan 0.000 0.447 132 L N 1.055 122.302 121.223 0.039 0.000 2.127 132 L HA -0.085 4.254 4.340 -0.002 0.000 0.211 132 L C 2.266 179.184 176.870 0.080 0.000 1.089 132 L CA 2.077 56.949 54.840 0.053 0.000 0.757 132 L CB -0.869 41.220 42.059 0.051 0.000 0.899 132 L HN 0.261 nan 8.230 nan 0.000 0.434 133 A N -0.983 121.889 122.820 0.087 0.000 1.969 133 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 133 A C 2.321 179.962 177.584 0.094 0.000 1.169 133 A CA 1.687 53.797 52.037 0.122 0.000 0.635 133 A CB -0.466 18.588 19.000 0.091 0.000 0.810 133 A HN 0.374 nan 8.150 nan 0.000 0.445 134 K N -0.063 120.373 120.400 0.061 0.000 2.097 134 K HA -0.014 4.305 4.320 -0.002 0.000 0.205 134 K C 1.669 178.287 176.600 0.030 0.000 1.050 134 K CA 1.631 57.946 56.287 0.046 0.000 0.938 134 K CB -0.620 31.904 32.500 0.040 0.000 0.718 134 K HN 0.197 nan 8.250 nan 0.000 0.442 135 V N 0.295 120.223 119.914 0.025 0.000 2.261 135 V HA -0.153 3.966 4.120 -0.002 0.000 0.246 135 V C 2.293 178.349 176.094 -0.064 0.000 1.047 135 V CA 2.108 64.412 62.300 0.007 0.000 1.015 135 V CB -1.236 30.599 31.823 0.020 0.000 0.642 135 V HN 0.546 nan 8.190 nan 0.000 0.446 136 G N -0.513 108.216 108.800 -0.117 0.000 2.503 136 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.221 136 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.221 136 G C 1.461 176.227 174.900 -0.224 0.000 1.131 136 G CA 1.206 46.060 45.100 -0.411 0.000 0.756 136 G HN 0.595 nan 8.290 nan 0.000 0.572 137 E N -0.275 119.909 120.200 -0.026 0.000 2.208 137 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 137 E C 2.656 179.256 176.600 -0.001 0.000 0.988 137 E CA 0.761 57.173 56.400 0.021 0.000 0.828 137 E CB 0.006 29.734 29.700 0.047 0.000 0.763 137 E HN 0.590 nan 8.360 nan 0.000 0.478 138 Q N -0.300 119.491 119.800 -0.014 0.000 2.204 138 Q HA 0.069 4.408 4.340 -0.002 0.000 0.198 138 Q C 2.021 178.015 176.000 -0.009 0.000 0.946 138 Q CA 0.629 56.433 55.803 0.001 0.000 0.859 138 Q CB 0.406 29.154 28.738 0.016 0.000 0.946 138 Q HN 0.243 nan 8.270 nan 0.000 0.474 139 L N -0.894 120.302 121.223 -0.044 0.000 2.470 139 L HA 0.282 4.621 4.340 -0.002 0.000 0.219 139 L C 0.828 177.655 176.870 -0.071 0.000 1.071 139 L CA 0.291 55.108 54.840 -0.037 0.000 0.850 139 L CB 0.097 42.142 42.059 -0.023 0.000 1.040 139 L HN 0.291 nan 8.230 nan 0.000 0.475 140 G N -0.343 108.344 108.800 -0.188 0.000 2.781 140 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.683 140 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.683 140 G C -1.159 173.550 174.900 -0.319 0.000 1.390 140 G CA -0.746 44.251 45.100 -0.172 0.000 0.850 140 G HN 0.010 nan 8.290 nan 0.000 0.557 141 Y N 0.724 121.040 120.300 0.026 0.000 2.487 141 Y HA 0.682 5.231 4.550 -0.002 0.000 0.337 141 Y C -0.957 174.891 175.900 -0.086 0.000 1.076 141 Y CA -1.326 56.757 58.100 -0.028 0.000 1.115 141 Y CB 1.544 39.981 38.460 -0.039 0.000 1.235 141 Y HN 0.656 nan 8.280 nan 0.000 0.468 142 P HA 0.408 nan 4.420 nan 0.000 0.278 142 P C -1.469 175.803 177.300 -0.046 0.000 1.266 142 P CA -0.440 62.571 63.100 -0.149 0.000 0.807 142 P CB 1.643 32.965 31.700 -0.630 0.000 1.094 143 L N 0.272 121.555 121.223 0.101 0.000 2.333 143 L HA 0.661 5.000 4.340 -0.002 0.000 0.263 143 L C -0.680 176.400 176.870 0.351 0.000 1.014 143 L CA -0.924 54.043 54.840 0.211 0.000 0.820 143 L CB 2.167 44.277 42.059 0.084 0.000 1.352 143 L HN 0.272 nan 8.230 nan 0.000 0.421 144 M N 3.660 123.454 119.600 0.323 0.000 2.046 144 M HA 0.424 4.903 4.480 -0.002 0.000 0.309 144 M C -1.728 174.635 176.300 0.105 0.000 0.935 144 M CA -0.526 54.938 55.300 0.272 0.000 0.915 144 M CB 1.127 33.842 32.600 0.192 0.000 1.474 144 M HN 0.406 nan 8.290 nan 0.000 0.415 145 L N 6.186 127.483 121.223 0.123 0.000 2.360 145 L HA 0.446 4.785 4.340 -0.002 0.000 0.276 145 L C -0.752 176.089 176.870 -0.048 0.000 1.121 145 L CA 0.810 55.669 54.840 0.032 0.000 0.845 145 L CB 0.019 42.143 42.059 0.109 0.000 1.143 145 L HN 0.598 nan 8.230 nan 0.000 0.452 146 K N 3.571 123.813 120.400 -0.263 0.000 2.316 146 K HA 0.457 4.776 4.320 -0.002 0.000 0.251 146 K C -0.653 175.828 176.600 -0.198 0.000 0.934 146 K CA -0.743 55.360 56.287 -0.308 0.000 0.802 146 K CB 1.806 33.928 32.500 -0.631 0.000 1.171 146 K HN 0.491 nan 8.250 nan 0.000 0.426 147 S N 1.861 117.555 115.700 -0.009 0.000 2.523 147 S HA 0.124 4.593 4.470 -0.002 0.000 0.275 147 S C 1.032 175.760 174.600 0.214 0.000 1.281 147 S CA -0.504 57.745 58.200 0.082 0.000 1.050 147 S CB 1.120 64.363 63.200 0.073 0.000 0.937 147 S HN 0.448 nan 8.310 nan 0.000 0.492 148 K N 1.219 121.780 120.400 0.269 0.000 2.057 148 K HA -0.049 4.270 4.320 -0.002 0.000 0.206 148 K C 1.104 177.845 176.600 0.234 0.000 1.050 148 K CA 1.094 57.569 56.287 0.313 0.000 0.935 148 K CB -0.064 32.571 32.500 0.224 0.000 0.715 148 K HN 0.788 nan 8.250 nan 0.000 0.439 149 T N -3.166 111.498 114.554 0.184 0.000 2.916 149 T HA 0.394 4.743 4.350 -0.002 0.000 0.292 149 T C 0.282 175.050 174.700 0.114 0.000 1.064 149 T CA -0.876 61.335 62.100 0.186 0.000 1.011 149 T CB 1.815 70.783 68.868 0.166 0.000 1.152 149 T HN -0.003 nan 8.240 nan 0.000 0.510 150 M N -1.883 117.732 119.600 0.025 0.000 2.908 150 M HA -0.156 4.323 4.480 -0.002 0.000 0.191 150 M C 0.464 176.693 176.300 -0.117 0.000 0.619 150 M CA 0.789 55.899 55.300 -0.316 0.000 0.709 150 M CB -2.869 29.685 32.600 -0.076 0.000 2.554 150 M HN 1.172 nan 8.290 nan 0.000 0.356 151 A N 1.125 123.999 122.820 0.089 0.000 2.440 151 A HA 0.557 4.876 4.320 -0.002 0.000 0.251 151 A C -0.178 177.626 177.584 0.367 0.000 1.089 151 A CA 0.357 52.509 52.037 0.191 0.000 0.779 151 A CB 0.089 19.202 19.000 0.187 0.000 1.022 151 A HN 0.867 nan 8.150 nan 0.000 0.492 152 Y N -1.767 118.573 120.300 0.066 0.000 2.638 152 Y HA 0.440 4.989 4.550 -0.002 0.000 0.334 152 Y C -0.352 175.580 175.900 0.053 0.000 1.182 152 Y CA -1.176 56.973 58.100 0.081 0.000 1.102 152 Y CB 0.336 38.850 38.460 0.089 0.000 1.343 152 Y HN 0.659 nan 8.280 nan 0.000 0.463 153 D N 1.682 122.119 120.400 0.061 0.000 3.070 153 D HA -0.159 4.480 4.640 -0.002 0.000 0.220 153 D C 1.197 177.453 176.300 -0.073 0.000 1.176 153 D CA 2.738 56.728 54.000 -0.016 0.000 0.924 153 D CB -1.242 39.527 40.800 -0.052 0.000 1.124 153 D HN 2.025 nan 8.370 nan 0.000 0.411 154 G N 0.010 108.773 108.800 -0.062 0.000 2.295 154 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.287 154 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.287 154 G C 0.957 175.809 174.900 -0.080 0.000 1.055 154 G CA 0.684 45.761 45.100 -0.038 0.000 0.922 154 G HN 0.537 nan 8.290 nan 0.000 0.503 155 R N -0.543 119.845 120.500 -0.187 0.000 2.254 155 R HA 0.202 4.541 4.340 -0.002 0.000 0.195 155 R C 2.286 178.535 176.300 -0.086 0.000 0.957 155 R CA 0.717 56.710 56.100 -0.178 0.000 1.024 155 R CB 0.421 30.507 30.300 -0.356 0.000 0.952 155 R HN 0.387 nan 8.270 nan 0.000 0.484 156 G N 0.263 109.024 108.800 -0.065 0.000 3.575 156 G HA2 0.077 4.037 3.960 -0.002 0.000 0.273 156 G HA3 0.077 4.037 3.960 -0.002 0.000 0.273 156 G C -0.431 174.489 174.900 0.033 0.000 1.053 156 G CA -0.325 44.773 45.100 -0.004 0.000 0.803 156 G HN 0.054 nan 8.290 nan 0.000 0.528 157 N N 0.233 118.963 118.700 0.052 0.000 2.272 157 N HA 0.623 5.362 4.740 -0.002 0.000 0.305 157 N C -1.865 173.750 175.510 0.175 0.000 1.103 157 N CA -0.631 52.469 53.050 0.083 0.000 0.791 157 N CB 2.329 40.852 38.487 0.061 0.000 1.356 157 N HN 0.085 nan 8.380 nan 0.000 0.486 158 F N 0.477 120.442 119.950 0.026 0.000 2.607 158 F HA 0.313 4.839 4.527 -0.002 0.000 0.322 158 F C -0.165 175.683 175.800 0.080 0.000 1.176 158 F CA -0.969 57.057 58.000 0.043 0.000 0.977 158 F CB 1.466 40.480 39.000 0.022 0.000 1.242 158 F HN 0.285 nan 8.300 nan 0.000 0.465 159 R N 5.884 126.350 120.500 -0.056 0.000 2.404 159 R HA 0.361 4.700 4.340 -0.002 0.000 0.315 159 R C -1.506 174.852 176.300 0.097 0.000 1.032 159 R CA -0.041 56.094 56.100 0.057 0.000 0.992 159 R CB 0.536 30.833 30.300 -0.006 0.000 0.959 159 R HN 0.523 nan 8.270 nan 0.000 0.428 160 V N 6.687 126.749 119.914 0.246 0.000 2.270 160 V HA 0.058 4.177 4.120 -0.002 0.000 0.263 160 V C 0.796 177.013 176.094 0.206 0.000 1.066 160 V CA -0.568 61.911 62.300 0.299 0.000 0.857 160 V CB 0.798 32.826 31.823 0.342 0.000 1.099 160 V HN 0.802 nan 8.190 nan 0.000 0.476 161 N N 2.423 121.155 118.700 0.053 0.000 2.309 161 N HA -0.054 4.685 4.740 -0.002 0.000 0.182 161 N C 0.836 176.286 175.510 -0.101 0.000 1.018 161 N CA 1.085 54.105 53.050 -0.051 0.000 0.876 161 N CB 0.302 38.725 38.487 -0.106 0.000 0.972 161 N HN 0.793 nan 8.380 nan 0.000 0.434 162 S N -2.113 113.441 115.700 -0.244 0.000 2.588 162 S HA 0.198 4.667 4.470 -0.002 0.000 0.269 162 S C 0.564 174.671 174.600 -0.822 0.000 1.157 162 S CA -0.749 57.025 58.200 -0.710 0.000 0.824 162 S CB 1.960 64.940 63.200 -0.367 0.000 1.126 162 S HN 0.008 nan 8.310 nan 0.000 0.464 163 Q N 0.505 119.653 119.800 -1.086 0.000 2.197 163 Q HA -0.221 4.118 4.340 -0.002 0.000 0.211 163 Q C 0.735 176.625 176.000 -0.184 0.000 0.993 163 Q CA 2.615 58.150 55.803 -0.447 0.000 0.883 163 Q CB -0.356 28.246 28.738 -0.226 0.000 0.916 163 Q HN 0.771 nan 8.270 nan 0.000 0.418 164 D N 0.059 120.346 120.400 -0.189 0.000 2.310 164 D HA -0.103 4.536 4.640 -0.002 0.000 0.212 164 D C 0.590 176.861 176.300 -0.049 0.000 0.965 164 D CA 0.857 54.801 54.000 -0.094 0.000 0.879 164 D CB -0.046 40.704 40.800 -0.084 0.000 0.921 164 D HN 0.438 nan 8.370 nan 0.000 0.510 165 D N -0.022 120.358 120.400 -0.033 0.000 2.349 165 D HA 0.045 4.684 4.640 -0.002 0.000 0.215 165 D C 2.157 178.470 176.300 0.021 0.000 1.016 165 D CA -0.140 53.885 54.000 0.042 0.000 0.870 165 D CB 0.689 41.572 40.800 0.138 0.000 0.917 165 D HN 0.268 nan 8.370 nan 0.000 0.524 166 I N 1.619 122.197 120.570 0.014 0.000 2.181 166 I HA -0.262 3.907 4.170 -0.002 0.000 0.247 166 I C -0.553 175.531 176.117 -0.055 0.000 1.081 166 I CA 1.663 62.969 61.300 0.009 0.000 1.340 166 I CB -1.244 36.782 38.000 0.044 0.000 1.036 166 I HN -0.012 nan 8.210 nan 0.000 0.417 167 P HA -0.156 nan 4.420 nan 0.000 0.217 167 P C 1.522 178.741 177.300 -0.135 0.000 1.154 167 P CA 1.160 64.215 63.100 -0.076 0.000 0.841 167 P CB -0.022 31.651 31.700 -0.046 0.000 0.788 168 E N -0.037 120.080 120.200 -0.139 0.000 2.110 168 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 168 E C 1.793 178.025 176.600 -0.612 0.000 0.988 168 E CA 1.163 57.433 56.400 -0.217 0.000 0.804 168 E CB -0.402 29.277 29.700 -0.034 0.000 0.745 168 E HN 0.018 nan 8.360 nan 0.000 0.458 169 A N 1.354 123.710 122.820 -0.773 0.000 1.851 169 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 169 A C 2.237 179.456 177.584 -0.609 0.000 1.195 169 A CA 1.517 52.848 52.037 -1.176 0.000 0.622 169 A CB -0.856 17.878 19.000 -0.444 0.000 0.831 169 A HN 0.313 nan 8.150 nan 0.000 0.444 170 L N -0.346 120.689 121.223 -0.313 0.000 2.131 170 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 170 L C 2.686 179.460 176.870 -0.159 0.000 1.092 170 L CA 1.693 56.425 54.840 -0.181 0.000 0.759 170 L CB -0.558 41.437 42.059 -0.106 0.000 0.903 170 L HN 0.690 nan 8.230 nan 0.000 0.435 171 E N 1.129 121.221 120.200 -0.179 0.000 2.072 171 E HA -0.227 4.122 4.350 -0.002 0.000 0.190 171 E C 2.232 178.758 176.600 -0.123 0.000 0.982 171 E CA 1.180 57.508 56.400 -0.120 0.000 0.803 171 E CB -0.010 29.627 29.700 -0.105 0.000 0.755 171 E HN 0.392 nan 8.360 nan 0.000 0.453 172 A N 1.676 124.370 122.820 -0.210 0.000 1.892 172 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 172 A C 1.837 179.376 177.584 -0.076 0.000 1.188 172 A CA 1.370 53.320 52.037 -0.145 0.000 0.631 172 A CB -0.498 18.324 19.000 -0.295 0.000 0.822 172 A HN 0.333 nan 8.150 nan 0.000 0.447 173 L N 1.414 122.570 121.223 -0.113 0.000 2.959 173 L HA 0.196 4.535 4.340 -0.002 0.000 0.236 173 L C -0.432 176.409 176.870 -0.048 0.000 1.296 173 L CA -0.822 53.986 54.840 -0.053 0.000 1.047 173 L CB 0.159 42.196 42.059 -0.036 0.000 1.395 173 L HN 0.220 nan 8.230 nan 0.000 0.492 174 K N -0.764 119.609 120.400 -0.043 0.000 2.202 174 K HA 0.187 4.506 4.320 -0.002 0.000 0.264 174 K C 0.174 176.763 176.600 -0.017 0.000 1.010 174 K CA -0.443 55.824 56.287 -0.033 0.000 0.940 174 K CB 0.400 32.881 32.500 -0.032 0.000 0.983 174 K HN 0.200 nan 8.250 nan 0.000 0.475 175 D N -0.199 120.192 120.400 -0.014 0.000 2.945 175 D HA -0.191 4.448 4.640 -0.002 0.000 0.225 175 D C -0.713 175.588 176.300 0.002 0.000 1.158 175 D CA 0.940 54.937 54.000 -0.005 0.000 0.805 175 D CB -0.830 39.968 40.800 -0.003 0.000 1.098 175 D HN 0.666 nan 8.370 nan 0.000 0.426 176 R N -0.300 120.200 120.500 0.001 0.000 2.854 176 R HA 0.633 4.972 4.340 -0.002 0.000 0.271 176 R C -2.602 173.706 176.300 0.012 0.000 0.994 176 R CA -1.656 54.452 56.100 0.013 0.000 0.945 176 R CB 1.761 32.073 30.300 0.019 0.000 1.194 176 R HN -0.148 nan 8.270 nan 0.000 0.476 177 P HA 0.330 nan 4.420 nan 0.000 0.285 177 P C -1.101 176.220 177.300 0.035 0.000 1.259 177 P CA -0.329 62.779 63.100 0.013 0.000 0.794 177 P CB 0.812 32.522 31.700 0.018 0.000 0.940 178 L N 2.508 123.743 121.223 0.019 0.000 2.301 178 L HA 0.691 5.030 4.340 -0.002 0.000 0.249 178 L C -0.678 176.246 176.870 0.089 0.000 1.069 178 L CA -1.088 53.782 54.840 0.050 0.000 0.865 178 L CB 1.189 43.240 42.059 -0.013 0.000 1.467 178 L HN 0.411 nan 8.230 nan 0.000 0.419 179 Y N -1.059 119.217 120.300 -0.040 0.000 2.615 179 Y HA 0.929 5.478 4.550 -0.002 0.000 0.341 179 Y C -1.073 174.865 175.900 0.062 0.000 1.089 179 Y CA -1.689 56.391 58.100 -0.034 0.000 1.049 179 Y CB 1.435 39.867 38.460 -0.047 0.000 1.296 179 Y HN 0.612 nan 8.280 nan 0.000 0.470 180 A N 1.504 124.375 122.820 0.084 0.000 2.331 180 A HA 0.634 4.953 4.320 -0.002 0.000 0.320 180 A C -1.014 176.664 177.584 0.157 0.000 1.138 180 A CA -0.648 51.405 52.037 0.027 0.000 0.790 180 A CB 1.253 20.289 19.000 0.060 0.000 1.206 180 A HN 0.844 nan 8.150 nan 0.000 0.470 181 E N 2.705 122.968 120.200 0.105 0.000 2.227 181 E HA 0.371 4.720 4.350 -0.002 0.000 0.268 181 E C -0.623 176.079 176.600 0.170 0.000 0.907 181 E CA -0.752 55.787 56.400 0.232 0.000 0.786 181 E CB 1.308 31.195 29.700 0.313 0.000 1.191 181 E HN 0.587 nan 8.360 nan 0.000 0.411 182 K N 3.059 123.556 120.400 0.162 0.000 2.440 182 K HA -0.057 4.262 4.320 -0.002 0.000 0.270 182 K C -0.414 176.249 176.600 0.104 0.000 0.980 182 K CA -0.348 56.017 56.287 0.129 0.000 0.953 182 K CB 0.487 33.049 32.500 0.103 0.000 0.925 182 K HN 0.517 nan 8.250 nan 0.000 0.497 183 W N 2.468 123.709 121.300 -0.098 0.000 2.253 183 W HA 0.204 4.863 4.660 -0.001 0.000 0.322 183 W C -0.755 175.563 176.519 -0.335 0.000 1.342 183 W CA -0.599 56.592 57.345 -0.257 0.000 1.218 183 W CB 0.631 29.849 29.460 -0.403 0.000 1.205 183 W HN 0.565 nan 8.180 nan 0.000 0.551 184 A N 6.979 129.155 122.820 -1.074 0.000 2.294 184 A HA 0.233 4.552 4.320 -0.002 0.000 0.316 184 A C -1.386 175.696 177.584 -0.836 0.000 1.359 184 A CA -0.433 51.080 52.037 -0.873 0.000 0.956 184 A CB -0.175 17.920 19.000 -1.508 0.000 1.155 184 A HN 0.574 nan 8.150 nan 0.000 0.544 185 Y N 3.444 123.600 120.300 -0.240 0.000 2.623 185 Y HA 0.276 4.825 4.550 -0.002 0.000 0.341 185 Y C 0.171 175.980 175.900 -0.151 0.000 1.292 185 Y CA -0.344 57.671 58.100 -0.142 0.000 1.840 185 Y CB -0.781 37.689 38.460 0.017 0.000 1.865 185 Y HN 0.633 nan 8.280 nan 0.000 0.440 186 F N -0.269 119.619 119.950 -0.104 0.000 2.384 186 F HA 0.408 4.934 4.527 -0.002 0.000 0.338 186 F C 1.004 176.837 175.800 0.056 0.000 1.103 186 F CA -1.386 56.600 58.000 -0.023 0.000 1.157 186 F CB 1.082 40.074 39.000 -0.014 0.000 1.167 186 F HN 0.204 nan 8.300 nan 0.000 0.529 187 K N 2.749 123.327 120.400 0.297 0.000 2.305 187 K HA 0.224 4.543 4.320 -0.002 0.000 0.199 187 K C 0.044 176.832 176.600 0.312 0.000 1.047 187 K CA 0.643 57.064 56.287 0.223 0.000 0.976 187 K CB 0.296 32.876 32.500 0.134 0.000 0.765 187 K HN 0.905 nan 8.250 nan 0.000 0.474 188 M N 0.336 120.176 119.600 0.400 0.000 2.643 188 M HA 0.264 4.743 4.480 -0.002 0.000 0.276 188 M C -2.147 174.211 176.300 0.096 0.000 1.200 188 M CA -0.505 54.947 55.300 0.254 0.000 0.863 188 M CB 2.464 35.139 32.600 0.124 0.000 1.711 188 M HN -0.043 nan 8.290 nan 0.000 0.492 189 E N 3.019 123.176 120.200 -0.072 0.000 2.179 189 E HA 0.650 4.999 4.350 -0.002 0.000 0.275 189 E C -1.424 175.111 176.600 -0.108 0.000 0.945 189 E CA -0.725 55.531 56.400 -0.239 0.000 0.792 189 E CB 2.223 31.702 29.700 -0.367 0.000 1.125 189 E HN 0.558 nan 8.360 nan 0.000 0.397 190 L N 1.212 122.360 121.223 -0.125 0.000 2.323 190 L HA 0.843 5.182 4.340 -0.002 0.000 0.265 190 L C -0.508 176.303 176.870 -0.099 0.000 1.012 190 L CA -0.937 53.857 54.840 -0.078 0.000 0.820 190 L CB 1.933 43.960 42.059 -0.053 0.000 1.334 190 L HN 0.598 nan 8.230 nan 0.000 0.427 191 A N 1.372 124.156 122.820 -0.059 0.000 2.549 191 A HA 0.816 5.135 4.320 -0.002 0.000 0.297 191 A C -1.583 175.988 177.584 -0.021 0.000 1.061 191 A CA -0.448 51.554 52.037 -0.058 0.000 0.690 191 A CB 2.134 21.122 19.000 -0.020 0.000 1.287 191 A HN 0.325 nan 8.150 nan 0.000 0.402 192 V N 2.851 122.749 119.914 -0.027 0.000 2.638 192 V HA 0.400 4.519 4.120 -0.002 0.000 0.306 192 V C -0.859 175.252 176.094 0.028 0.000 1.052 192 V CA -0.570 61.746 62.300 0.027 0.000 0.885 192 V CB 1.836 33.676 31.823 0.029 0.000 0.999 192 V HN 0.753 nan 8.190 nan 0.000 0.424 193 I N 5.114 125.741 120.570 0.095 0.000 2.312 193 I HA 0.372 4.541 4.170 -0.002 0.000 0.291 193 I C 0.043 176.282 176.117 0.203 0.000 1.031 193 I CA -0.058 61.298 61.300 0.094 0.000 1.293 193 I CB 1.460 39.459 38.000 -0.001 0.000 1.403 193 I HN 0.254 nan 8.210 nan 0.000 0.484 194 V N 7.438 127.439 119.914 0.145 0.000 2.630 194 V HA 0.439 4.558 4.120 -0.002 0.000 0.305 194 V C 0.089 176.288 176.094 0.175 0.000 1.046 194 V CA -0.750 61.626 62.300 0.126 0.000 0.934 194 V CB 2.361 34.216 31.823 0.054 0.000 1.003 194 V HN 0.393 nan 8.190 nan 0.000 0.451 195 V N 3.894 123.878 119.914 0.118 0.000 2.304 195 V HA 0.385 4.504 4.120 -0.002 0.000 0.278 195 V C -0.022 176.118 176.094 0.077 0.000 1.018 195 V CA -0.776 61.596 62.300 0.120 0.000 0.814 195 V CB 1.085 32.941 31.823 0.055 0.000 1.021 195 V HN 0.848 nan 8.190 nan 0.000 0.440 196 K N 3.737 124.213 120.400 0.127 0.000 2.253 196 K HA 0.539 4.858 4.320 -0.002 0.000 0.277 196 K C 0.444 177.077 176.600 0.054 0.000 1.053 196 K CA -0.229 56.086 56.287 0.047 0.000 0.892 196 K CB 1.044 33.554 32.500 0.017 0.000 1.102 196 K HN 0.867 nan 8.250 nan 0.000 0.469 197 T N -0.060 114.501 114.554 0.012 0.000 2.893 197 T HA 0.213 4.562 4.350 -0.002 0.000 0.279 197 T C 1.183 175.881 174.700 -0.002 0.000 0.991 197 T CA -0.677 61.426 62.100 0.004 0.000 0.950 197 T CB 1.213 70.075 68.868 -0.011 0.000 1.223 197 T HN 0.613 nan 8.240 nan 0.000 0.585 198 K N -0.229 120.168 120.400 -0.006 0.000 2.103 198 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 198 K C 0.917 177.509 176.600 -0.013 0.000 1.048 198 K CA 1.858 58.140 56.287 -0.007 0.000 0.930 198 K CB -0.113 32.383 32.500 -0.007 0.000 0.716 198 K HN 0.597 nan 8.250 nan 0.000 0.444 199 D N -0.897 119.493 120.400 -0.017 0.000 2.454 199 D HA 0.085 4.724 4.640 -0.002 0.000 0.219 199 D C 0.049 176.333 176.300 -0.025 0.000 1.081 199 D CA 0.328 54.315 54.000 -0.021 0.000 0.867 199 D CB 0.979 41.766 40.800 -0.022 0.000 1.054 199 D HN 0.170 nan 8.370 nan 0.000 0.500 200 E N -0.389 119.794 120.200 -0.027 0.000 2.445 200 E HA 0.490 4.839 4.350 -0.002 0.000 0.273 200 E C -1.427 175.152 176.600 -0.036 0.000 0.961 200 E CA -0.760 55.620 56.400 -0.033 0.000 0.807 200 E CB 3.399 33.077 29.700 -0.036 0.000 1.362 200 E HN -0.316 nan 8.360 nan 0.000 0.453 201 V N 2.578 122.467 119.914 -0.043 0.000 2.443 201 V HA 0.430 4.549 4.120 -0.002 0.000 0.293 201 V C -0.657 175.409 176.094 -0.046 0.000 1.021 201 V CA -0.509 61.762 62.300 -0.049 0.000 0.848 201 V CB 0.762 32.545 31.823 -0.067 0.000 0.998 201 V HN 0.440 nan 8.190 nan 0.000 0.424 202 L N 3.475 124.672 121.223 -0.044 0.000 2.260 202 L HA 0.988 5.327 4.340 -0.002 0.000 0.265 202 L C 0.045 176.886 176.870 -0.048 0.000 1.015 202 L CA -0.645 54.158 54.840 -0.060 0.000 0.826 202 L CB 2.277 44.280 42.059 -0.094 0.000 1.373 202 L HN 0.711 nan 8.230 nan 0.000 0.450 203 S N -1.995 113.662 115.700 -0.071 0.000 2.565 203 S HA 0.632 5.101 4.470 -0.002 0.000 0.269 203 S C -1.247 173.335 174.600 -0.029 0.000 1.153 203 S CA -0.878 57.318 58.200 -0.006 0.000 0.835 203 S CB 1.062 64.280 63.200 0.030 0.000 1.122 203 S HN 0.369 nan 8.310 nan 0.000 0.462 204 Y N 0.843 121.159 120.300 0.028 0.000 2.356 204 Y HA 0.551 5.101 4.550 -0.001 0.000 0.341 204 Y C -2.192 173.745 175.900 0.062 0.000 1.343 204 Y CA -1.835 56.300 58.100 0.058 0.000 1.570 204 Y CB 0.233 38.749 38.460 0.095 0.000 1.558 204 Y HN 0.434 nan 8.280 nan 0.000 0.557 205 P HA 0.096 nan 4.420 nan 0.000 0.274 205 P C -0.873 176.500 177.300 0.121 0.000 1.237 205 P CA -0.283 62.906 63.100 0.149 0.000 0.793 205 P CB 0.412 32.194 31.700 0.138 0.000 0.977 206 T N 1.003 115.592 114.554 0.059 0.000 2.870 206 T HA 0.359 4.708 4.350 -0.002 0.000 0.300 206 T C 0.294 174.986 174.700 -0.014 0.000 0.989 206 T CA -0.089 62.026 62.100 0.025 0.000 1.139 206 T CB -0.106 68.770 68.868 0.014 0.000 0.920 206 T HN 0.289 nan 8.240 nan 0.000 0.537 207 V N 0.929 120.820 119.914 -0.037 0.000 3.126 207 V HA 0.684 4.803 4.120 -0.002 0.000 0.314 207 V C -0.411 175.663 176.094 -0.034 0.000 1.138 207 V CA -1.249 61.000 62.300 -0.084 0.000 1.034 207 V CB 2.070 33.765 31.823 -0.213 0.000 1.075 207 V HN 0.833 nan 8.190 nan 0.000 0.442 208 E N 1.651 121.851 120.200 0.001 0.000 2.146 208 E HA 0.529 4.878 4.350 -0.002 0.000 0.282 208 E C -0.490 176.165 176.600 0.092 0.000 0.989 208 E CA -0.329 56.101 56.400 0.051 0.000 0.799 208 E CB 1.363 31.107 29.700 0.073 0.000 1.088 208 E HN 1.079 nan 8.360 nan 0.000 0.397 209 T N 0.451 115.032 114.554 0.045 0.000 2.855 209 T HA 0.569 4.918 4.350 -0.002 0.000 0.281 209 T C -0.544 174.195 174.700 0.066 0.000 1.007 209 T CA -0.743 61.378 62.100 0.034 0.000 1.009 209 T CB 1.542 70.397 68.868 -0.021 0.000 0.983 209 T HN 0.145 nan 8.240 nan 0.000 0.455 210 V N 4.104 124.068 119.914 0.084 0.000 2.525 210 V HA 0.432 4.551 4.120 -0.002 0.000 0.299 210 V C -0.876 175.262 176.094 0.074 0.000 1.034 210 V CA -0.850 61.516 62.300 0.109 0.000 0.863 210 V CB 1.794 33.726 31.823 0.181 0.000 0.999 210 V HN 0.972 nan 8.190 nan 0.000 0.423 211 Q N 3.041 122.886 119.800 0.075 0.000 2.257 211 Q HA 0.717 5.056 4.340 -0.002 0.000 0.262 211 Q C -0.692 175.354 176.000 0.078 0.000 0.997 211 Q CA -0.684 55.156 55.803 0.062 0.000 0.873 211 Q CB 2.680 31.454 28.738 0.061 0.000 1.312 211 Q HN 0.792 nan 8.270 nan 0.000 0.450 212 E N 0.864 121.102 120.200 0.063 0.000 2.234 212 E HA 0.220 4.569 4.350 -0.002 0.000 0.266 212 E C -1.063 175.567 176.600 0.051 0.000 0.877 212 E CA -0.347 56.090 56.400 0.062 0.000 0.758 212 E CB 0.728 30.460 29.700 0.055 0.000 1.170 212 E HN 0.499 nan 8.360 nan 0.000 0.415 213 D N 3.086 123.515 120.400 0.048 0.000 2.837 213 D HA -0.199 4.440 4.640 -0.002 0.000 0.230 213 D C -0.238 176.081 176.300 0.031 0.000 1.152 213 D CA 1.436 55.456 54.000 0.034 0.000 0.736 213 D CB -1.367 39.449 40.800 0.028 0.000 1.084 213 D HN 0.534 nan 8.370 nan 0.000 0.429 214 S N -2.472 113.255 115.700 0.046 0.000 2.929 214 S HA -0.263 4.206 4.470 -0.002 0.000 0.271 214 S C 0.535 175.156 174.600 0.035 0.000 1.295 214 S CA 1.216 59.442 58.200 0.043 0.000 1.277 214 S CB -0.967 62.248 63.200 0.023 0.000 1.557 214 S HN 0.594 nan 8.310 nan 0.000 0.666 215 I N 0.712 121.303 120.570 0.036 0.000 2.460 215 I HA 0.364 4.533 4.170 -0.002 0.000 0.298 215 I C 0.969 177.103 176.117 0.029 0.000 0.989 215 I CA -0.800 60.520 61.300 0.034 0.000 1.173 215 I CB 1.421 39.444 38.000 0.040 0.000 1.338 215 I HN 0.324 nan 8.210 nan 0.000 0.456 216 C N 6.240 125.547 119.300 0.011 0.000 2.633 216 C HA 0.055 4.514 4.460 -0.002 0.000 0.415 216 C C 1.507 176.502 174.990 0.007 0.000 1.393 216 C CA 0.238 59.251 59.018 -0.008 0.000 1.700 216 C CB -0.666 27.038 27.740 -0.060 0.000 2.541 216 C HN 0.979 nan 8.230 nan 0.000 0.603 217 K N 3.549 123.959 120.400 0.016 0.000 2.325 217 K HA 0.334 4.653 4.320 -0.002 0.000 0.203 217 K C -0.169 176.430 176.600 -0.001 0.000 1.128 217 K CA 0.291 56.592 56.287 0.023 0.000 0.931 217 K CB 0.183 32.708 32.500 0.043 0.000 1.125 217 K HN 0.741 nan 8.250 nan 0.000 0.487 218 L N 0.973 122.194 121.223 -0.003 0.000 2.350 218 L HA 0.475 4.814 4.340 -0.002 0.000 0.260 218 L C -1.360 175.452 176.870 -0.097 0.000 1.015 218 L CA -1.138 53.655 54.840 -0.077 0.000 0.821 218 L CB 2.604 44.608 42.059 -0.092 0.000 1.370 218 L HN -0.238 nan 8.230 nan 0.000 0.416 219 V N 0.876 120.645 119.914 -0.243 0.000 2.733 219 V HA 0.426 4.545 4.120 -0.002 0.000 0.306 219 V C -1.605 174.252 176.094 -0.395 0.000 1.084 219 V CA -0.690 61.498 62.300 -0.188 0.000 0.905 219 V CB 2.000 33.736 31.823 -0.145 0.000 1.010 219 V HN 0.425 nan 8.190 nan 0.000 0.424 220 Y N 2.547 122.785 120.300 -0.104 0.000 2.328 220 Y HA 0.770 5.319 4.550 -0.002 0.000 0.336 220 Y C 0.341 176.119 175.900 -0.203 0.000 0.960 220 Y CA -0.558 57.477 58.100 -0.108 0.000 1.134 220 Y CB 2.136 40.560 38.460 -0.059 0.000 1.166 220 Y HN 0.726 nan 8.280 nan 0.000 0.464 221 A N 6.291 129.012 122.820 -0.166 0.000 2.319 221 A HA 0.740 5.059 4.320 -0.002 0.000 0.310 221 A C -2.874 174.625 177.584 -0.141 0.000 1.152 221 A CA -1.906 49.922 52.037 -0.349 0.000 0.783 221 A CB 1.025 19.449 19.000 -0.961 0.000 1.184 221 A HN 0.387 nan 8.150 nan 0.000 0.474 222 P HA 0.416 nan 4.420 nan 0.000 0.279 222 P C 0.145 177.428 177.300 -0.028 0.000 1.276 222 P CA -0.291 62.764 63.100 -0.075 0.000 0.801 222 P CB 0.717 32.408 31.700 -0.016 0.000 1.127 223 A N 1.434 124.241 122.820 -0.022 0.000 2.580 223 A HA -0.027 4.292 4.320 -0.002 0.000 0.244 223 A C 0.609 178.187 177.584 -0.011 0.000 1.045 223 A CA 0.291 52.327 52.037 -0.003 0.000 0.761 223 A CB -0.772 18.225 19.000 -0.005 0.000 0.962 223 A HN 0.398 nan 8.150 nan 0.000 0.512 224 R N 1.792 122.269 120.500 -0.040 0.000 2.594 224 R HA 0.168 4.507 4.340 -0.002 0.000 0.272 224 R C 0.325 176.597 176.300 -0.047 0.000 1.074 224 R CA 0.464 56.527 56.100 -0.062 0.000 1.105 224 R CB 0.119 30.325 30.300 -0.157 0.000 1.008 224 R HN 0.947 nan 8.270 nan 0.000 0.472 225 N N -0.962 117.719 118.700 -0.032 0.000 2.721 225 N HA -0.190 4.549 4.740 -0.002 0.000 0.249 225 N C -1.415 174.090 175.510 -0.009 0.000 1.072 225 N CA 0.155 53.193 53.050 -0.021 0.000 0.710 225 N CB -0.822 37.650 38.487 -0.026 0.000 0.993 225 N HN 0.104 nan 8.380 nan 0.000 0.547 226 V N 0.851 120.763 119.914 -0.005 0.000 2.483 226 V HA 0.376 4.495 4.120 -0.002 0.000 0.297 226 V C 0.467 176.564 176.094 0.005 0.000 1.027 226 V CA -0.715 61.587 62.300 0.003 0.000 0.855 226 V CB 1.839 33.665 31.823 0.005 0.000 0.995 226 V HN 0.401 nan 8.190 nan 0.000 0.424 227 S N 2.521 118.225 115.700 0.007 0.000 2.558 227 S HA 0.006 4.475 4.470 -0.002 0.000 0.287 227 S C 0.798 175.403 174.600 0.009 0.000 1.321 227 S CA -0.208 57.997 58.200 0.007 0.000 1.048 227 S CB 0.557 63.761 63.200 0.008 0.000 0.844 227 S HN 0.715 nan 8.310 nan 0.000 0.512 228 D N 2.210 122.615 120.400 0.009 0.000 2.190 228 D HA -0.071 4.568 4.640 -0.002 0.000 0.200 228 D C 2.124 178.430 176.300 0.009 0.000 0.992 228 D CA 1.751 55.757 54.000 0.010 0.000 0.854 228 D CB -0.694 40.111 40.800 0.009 0.000 0.936 228 D HN 0.732 nan 8.370 nan 0.000 0.462 229 A N 0.231 123.056 122.820 0.008 0.000 1.873 229 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 229 A C 2.304 179.894 177.584 0.010 0.000 1.186 229 A CA 0.868 52.910 52.037 0.008 0.000 0.616 229 A CB -0.681 18.324 19.000 0.007 0.000 0.823 229 A HN 0.184 nan 8.150 nan 0.000 0.442 230 I N 0.139 120.716 120.570 0.012 0.000 2.226 230 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 230 I C 2.494 178.619 176.117 0.013 0.000 1.100 230 I CA 1.308 62.617 61.300 0.015 0.000 1.374 230 I CB -0.326 37.685 38.000 0.019 0.000 1.057 230 I HN 0.430 nan 8.210 nan 0.000 0.413 231 N N 0.786 119.493 118.700 0.012 0.000 2.021 231 N HA -0.276 4.463 4.740 -0.002 0.000 0.198 231 N C 1.873 177.391 175.510 0.013 0.000 1.041 231 N CA 2.072 55.130 53.050 0.013 0.000 0.862 231 N CB -0.154 38.342 38.487 0.015 0.000 1.048 231 N HN 0.461 nan 8.380 nan 0.000 0.427 232 Q N 0.221 120.028 119.800 0.011 0.000 2.096 232 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 232 Q C 2.077 178.079 176.000 0.005 0.000 0.982 232 Q CA 1.621 57.428 55.803 0.008 0.000 0.850 232 Q CB -0.151 28.590 28.738 0.005 0.000 0.901 232 Q HN 0.237 nan 8.270 nan 0.000 0.422 233 K N 1.144 121.548 120.400 0.006 0.000 2.032 233 K HA -0.173 4.146 4.320 -0.002 0.000 0.209 233 K C 1.905 178.507 176.600 0.003 0.000 1.048 233 K CA 1.576 57.866 56.287 0.005 0.000 0.927 233 K CB -0.512 31.993 32.500 0.009 0.000 0.712 233 K HN 0.208 nan 8.250 nan 0.000 0.441 234 A N 0.406 123.229 122.820 0.005 0.000 1.902 234 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 234 A C 2.198 179.780 177.584 -0.003 0.000 1.181 234 A CA 1.784 53.821 52.037 0.000 0.000 0.623 234 A CB -0.634 18.367 19.000 0.002 0.000 0.818 234 A HN 0.533 nan 8.150 nan 0.000 0.443 235 Q N -1.005 118.798 119.800 0.004 0.000 2.050 235 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 235 Q C 2.188 178.184 176.000 -0.006 0.000 0.980 235 Q CA 1.771 57.577 55.803 0.006 0.000 0.840 235 Q CB -0.155 28.590 28.738 0.012 0.000 0.898 235 Q HN 0.857 nan 8.270 nan 0.000 0.424 236 E N 0.144 120.340 120.200 -0.007 0.000 2.110 236 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 236 E C 1.920 178.508 176.600 -0.020 0.000 0.988 236 E CA 0.822 57.213 56.400 -0.014 0.000 0.804 236 E CB -0.015 29.678 29.700 -0.011 0.000 0.745 236 E HN 0.217 nan 8.360 nan 0.000 0.458 237 L N 0.768 121.981 121.223 -0.016 0.000 2.093 237 L HA 0.021 4.360 4.340 -0.002 0.000 0.208 237 L C 2.210 179.062 176.870 -0.031 0.000 1.085 237 L CA 2.105 56.933 54.840 -0.020 0.000 0.755 237 L CB -0.865 41.186 42.059 -0.014 0.000 0.904 237 L HN 0.171 nan 8.230 nan 0.000 0.435 238 A N -0.330 122.473 122.820 -0.029 0.000 1.930 238 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 238 A C 2.395 179.950 177.584 -0.049 0.000 1.175 238 A CA 1.494 53.510 52.037 -0.035 0.000 0.627 238 A CB -0.464 18.521 19.000 -0.024 0.000 0.815 238 A HN 0.504 nan 8.150 nan 0.000 0.443 239 R N -0.405 120.068 120.500 -0.045 0.000 2.092 239 R HA -0.111 4.228 4.340 -0.002 0.000 0.231 239 R C 2.338 178.587 176.300 -0.085 0.000 1.119 239 R CA 1.584 57.647 56.100 -0.062 0.000 0.970 239 R CB -0.267 30.004 30.300 -0.049 0.000 0.864 239 R HN 0.626 nan 8.270 nan 0.000 0.440 240 K N 0.883 121.240 120.400 -0.071 0.000 2.057 240 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 240 K C 2.084 178.607 176.600 -0.129 0.000 1.050 240 K CA 1.340 57.579 56.287 -0.081 0.000 0.935 240 K CB -0.088 32.382 32.500 -0.051 0.000 0.715 240 K HN 0.135 nan 8.250 nan 0.000 0.439 241 A N 0.714 123.467 122.820 -0.112 0.000 1.933 241 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 241 A C 2.189 179.678 177.584 -0.158 0.000 1.175 241 A CA 1.611 53.563 52.037 -0.142 0.000 0.628 241 A CB -0.561 18.410 19.000 -0.048 0.000 0.814 241 A HN 0.185 nan 8.150 nan 0.000 0.444 242 V N -0.180 119.653 119.914 -0.136 0.000 2.515 242 V HA -0.195 3.924 4.120 -0.002 0.000 0.250 242 V C 2.919 178.859 176.094 -0.257 0.000 1.058 242 V CA 1.598 63.767 62.300 -0.218 0.000 1.064 242 V CB -1.187 30.403 31.823 -0.388 0.000 0.675 242 V HN 0.589 nan 8.190 nan 0.000 0.461 243 A N 0.233 122.910 122.820 -0.238 0.000 2.125 243 A HA 0.010 4.329 4.320 -0.002 0.000 0.219 243 A C 2.194 179.604 177.584 -0.289 0.000 1.156 243 A CA 1.458 53.368 52.037 -0.212 0.000 0.671 243 A CB -0.497 18.419 19.000 -0.140 0.000 0.794 243 A HN 0.586 nan 8.150 nan 0.000 0.459 244 A N -1.381 121.103 122.820 -0.559 0.000 2.255 244 A HA 0.427 4.746 4.320 -0.002 0.000 0.206 244 A C 0.224 177.289 177.584 -0.865 0.000 1.193 244 A CA 0.085 51.537 52.037 -0.974 0.000 0.794 244 A CB -0.500 17.389 19.000 -1.852 0.000 0.794 244 A HN 0.371 nan 8.150 nan 0.000 0.481 245 F N -1.412 118.402 119.950 -0.226 0.000 2.579 245 F HA 0.498 5.023 4.527 -0.002 0.000 0.324 245 F C 0.007 175.725 175.800 -0.136 0.000 1.058 245 F CA -1.272 56.623 58.000 -0.174 0.000 0.944 245 F CB 1.274 40.166 39.000 -0.180 0.000 1.245 245 F HN -0.006 nan 8.300 nan 0.000 0.477 246 D N 0.305 120.774 120.400 0.116 0.000 2.193 246 D HA 0.617 5.256 4.640 -0.002 0.000 0.249 246 D C -0.023 176.306 176.300 0.048 0.000 1.034 246 D CA 0.479 54.493 54.000 0.023 0.000 0.902 246 D CB 1.566 42.335 40.800 -0.051 0.000 1.182 246 D HN 0.908 nan 8.370 nan 0.000 0.436 247 G N 1.844 110.668 108.800 0.041 0.000 2.497 247 G HA2 0.041 4.000 3.960 -0.002 0.000 0.686 247 G HA3 0.041 4.000 3.960 -0.002 0.000 0.686 247 G C -1.147 173.826 174.900 0.122 0.000 1.288 247 G CA -0.866 44.276 45.100 0.071 0.000 0.899 247 G HN 0.582 nan 8.290 nan 0.000 0.608 248 K N -0.289 120.180 120.400 0.115 0.000 2.306 248 K HA 0.879 5.198 4.320 -0.002 0.000 0.236 248 K C 0.416 177.117 176.600 0.168 0.000 1.013 248 K CA -0.212 56.151 56.287 0.127 0.000 0.857 248 K CB 2.075 34.599 32.500 0.039 0.000 1.214 248 K HN 2.272 nan 8.250 nan 0.000 0.449 249 G N -0.463 108.444 108.800 0.179 0.000 2.343 249 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.465 249 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.465 249 G C -1.555 173.558 174.900 0.355 0.000 1.282 249 G CA -1.058 44.162 45.100 0.199 0.000 0.996 249 G HN 0.331 nan 8.290 nan 0.000 0.521 250 V N 0.414 120.587 119.914 0.432 0.000 2.583 250 V HA 0.649 4.769 4.120 -0.002 0.000 0.287 250 V C -0.290 175.820 176.094 0.026 0.000 1.051 250 V CA 0.046 62.472 62.300 0.210 0.000 1.010 250 V CB 0.937 32.801 31.823 0.067 0.000 0.988 250 V HN 0.550 nan 8.190 nan 0.000 0.478 251 F N 2.145 122.070 119.950 -0.041 0.000 2.495 251 F HA 0.678 5.204 4.527 -0.002 0.000 0.327 251 F C 0.725 176.436 175.800 -0.147 0.000 1.103 251 F CA -0.761 57.177 58.000 -0.103 0.000 0.949 251 F CB 1.883 40.830 39.000 -0.087 0.000 1.142 251 F HN 0.519 nan 8.300 nan 0.000 0.457 252 G N 2.092 110.821 108.800 -0.118 0.000 2.322 252 G HA2 0.544 4.503 3.960 -0.002 0.000 0.309 252 G HA3 0.544 4.503 3.960 -0.002 0.000 0.309 252 G C -1.515 173.169 174.900 -0.360 0.000 1.121 252 G CA -0.498 44.380 45.100 -0.369 0.000 0.886 252 G HN 0.458 nan 8.290 nan 0.000 0.447 253 V N 3.144 122.895 119.914 -0.270 0.000 2.378 253 V HA 0.302 4.421 4.120 -0.002 0.000 0.288 253 V C -0.088 175.876 176.094 -0.217 0.000 1.016 253 V CA -0.762 61.425 62.300 -0.189 0.000 0.840 253 V CB 1.341 33.114 31.823 -0.084 0.000 0.994 253 V HN 0.811 nan 8.190 nan 0.000 0.431 254 E N 5.054 125.109 120.200 -0.241 0.000 2.216 254 E HA 0.738 5.087 4.350 -0.002 0.000 0.279 254 E C -0.682 175.718 176.600 -0.334 0.000 0.997 254 E CA -0.313 55.926 56.400 -0.268 0.000 0.817 254 E CB 1.788 31.321 29.700 -0.279 0.000 1.096 254 E HN 0.592 nan 8.360 nan 0.000 0.393 255 M N 1.644 121.023 119.600 -0.369 0.000 2.716 255 M HA 0.498 4.977 4.480 -0.002 0.000 0.278 255 M C -1.166 174.862 176.300 -0.454 0.000 1.281 255 M CA -0.663 54.401 55.300 -0.393 0.000 0.814 255 M CB 1.872 34.374 32.600 -0.162 0.000 1.719 255 M HN 0.375 nan 8.290 nan 0.000 0.457 256 F N 1.378 121.264 119.950 -0.106 0.000 2.493 256 F HA 0.534 5.060 4.527 -0.002 0.000 0.329 256 F C -0.787 175.009 175.800 -0.006 0.000 1.126 256 F CA -1.069 56.864 58.000 -0.111 0.000 0.937 256 F CB 1.701 40.681 39.000 -0.034 0.000 1.146 256 F HN 0.266 nan 8.300 nan 0.000 0.442 257 L N 5.697 127.066 121.223 0.243 0.000 2.261 257 L HA 0.431 4.770 4.340 -0.002 0.000 0.289 257 L C -0.704 176.298 176.870 0.221 0.000 1.059 257 L CA -0.089 54.858 54.840 0.179 0.000 0.816 257 L CB 0.149 42.283 42.059 0.125 0.000 1.191 257 L HN 0.479 nan 8.230 nan 0.000 0.431 258 L N 3.822 125.148 121.223 0.171 0.000 2.421 258 L HA 0.259 4.598 4.340 -0.002 0.000 0.263 258 L C 1.345 178.281 176.870 0.109 0.000 1.122 258 L CA -0.509 54.418 54.840 0.145 0.000 0.804 258 L CB 0.813 42.941 42.059 0.115 0.000 1.150 258 L HN 0.606 nan 8.230 nan 0.000 0.457 259 E N 0.704 120.959 120.200 0.092 0.000 2.171 259 E HA -0.241 4.108 4.350 -0.002 0.000 0.197 259 E C 0.719 177.346 176.600 0.045 0.000 0.997 259 E CA 1.735 58.172 56.400 0.060 0.000 0.810 259 E CB 0.066 29.788 29.700 0.037 0.000 0.738 259 E HN 0.688 nan 8.360 nan 0.000 0.467 260 D N -0.624 119.803 120.400 0.044 0.000 2.352 260 D HA -0.035 4.604 4.640 -0.002 0.000 0.236 260 D C -0.318 176.005 176.300 0.039 0.000 1.148 260 D CA 0.185 54.205 54.000 0.033 0.000 0.844 260 D CB -0.015 40.802 40.800 0.029 0.000 0.933 260 D HN -0.020 nan 8.370 nan 0.000 0.507 261 D N -0.642 119.788 120.400 0.050 0.000 3.079 261 D HA -0.180 4.459 4.640 -0.002 0.000 0.214 261 D C -0.158 176.172 176.300 0.050 0.000 1.145 261 D CA 1.232 55.261 54.000 0.049 0.000 0.958 261 D CB -1.873 38.948 40.800 0.035 0.000 1.117 261 D HN 0.514 nan 8.370 nan 0.000 0.416 262 S N -0.382 115.352 115.700 0.056 0.000 2.645 262 S HA 0.673 5.142 4.470 -0.002 0.000 0.266 262 S C 0.526 175.172 174.600 0.076 0.000 1.258 262 S CA -0.710 57.523 58.200 0.055 0.000 0.990 262 S CB 1.938 65.172 63.200 0.056 0.000 0.967 262 S HN 0.250 nan 8.310 nan 0.000 0.556 263 I N 0.709 121.324 120.570 0.074 0.000 2.533 263 I HA 0.400 4.569 4.170 -0.002 0.000 0.290 263 I C -0.537 175.637 176.117 0.095 0.000 1.056 263 I CA -0.438 60.913 61.300 0.086 0.000 1.057 263 I CB 1.834 39.863 38.000 0.049 0.000 1.240 263 I HN 0.450 nan 8.210 nan 0.000 0.423 264 M N 5.601 125.289 119.600 0.148 0.000 2.591 264 M HA 0.467 4.947 4.480 -0.002 0.000 0.306 264 M C -0.967 175.391 176.300 0.097 0.000 1.190 264 M CA -0.966 54.430 55.300 0.159 0.000 0.889 264 M CB 3.061 35.836 32.600 0.292 0.000 1.728 264 M HN 0.405 nan 8.290 nan 0.000 0.458 265 L N 1.147 122.401 121.223 0.051 0.000 2.331 265 L HA 0.212 4.551 4.340 -0.002 0.000 0.278 265 L C 0.422 177.234 176.870 -0.097 0.000 1.106 265 L CA 0.136 54.949 54.840 -0.046 0.000 0.824 265 L CB 1.401 43.452 42.059 -0.014 0.000 1.142 265 L HN 0.993 nan 8.230 nan 0.000 0.443 266 C N 4.171 123.249 119.300 -0.371 0.000 2.684 266 C HA 0.371 4.830 4.460 -0.002 0.000 0.283 266 C C 0.613 175.502 174.990 -0.167 0.000 1.346 266 C CA 0.765 59.479 59.018 -0.507 0.000 1.707 266 C CB -0.676 26.421 27.740 -1.072 0.000 2.137 266 C HN 0.988 nan 8.230 nan 0.000 0.544 267 E N -0.201 119.898 120.200 -0.168 0.000 2.401 267 E HA 0.502 4.851 4.350 -0.002 0.000 0.280 267 E C -1.583 174.964 176.600 -0.089 0.000 1.039 267 E CA -0.736 55.627 56.400 -0.062 0.000 0.814 267 E CB 0.679 30.370 29.700 -0.016 0.000 1.275 267 E HN 0.432 nan 8.360 nan 0.000 0.448 268 I N 0.843 121.384 120.570 -0.048 0.000 2.525 268 I HA 0.647 4.816 4.170 -0.002 0.000 0.301 268 I C -0.553 175.505 176.117 -0.099 0.000 0.992 268 I CA -1.071 60.192 61.300 -0.062 0.000 1.162 268 I CB 1.876 39.889 38.000 0.022 0.000 1.332 268 I HN 0.728 nan 8.210 nan 0.000 0.458 269 A N 2.933 125.662 122.820 -0.152 0.000 2.330 269 A HA 0.444 4.763 4.320 -0.002 0.000 0.313 269 A C 0.241 177.669 177.584 -0.260 0.000 1.124 269 A CA -0.550 51.380 52.037 -0.179 0.000 0.774 269 A CB 0.894 19.808 19.000 -0.142 0.000 1.198 269 A HN 0.759 nan 8.150 nan 0.000 0.465 270 S N 1.934 117.406 115.700 -0.380 0.000 3.120 270 S HA 0.375 4.844 4.470 -0.002 0.000 0.259 270 S C 0.334 174.488 174.600 -0.744 0.000 1.191 270 S CA -0.061 57.684 58.200 -0.758 0.000 1.257 270 S CB -1.062 61.809 63.200 -0.549 0.000 0.964 270 S HN 0.990 nan 8.310 nan 0.000 0.473 271 R N -0.898 119.265 120.500 -0.560 0.000 2.789 271 R HA 0.462 4.801 4.340 -0.002 0.000 0.279 271 R C -0.500 175.607 176.300 -0.322 0.000 1.010 271 R CA -1.218 54.608 56.100 -0.455 0.000 0.855 271 R CB 0.014 30.104 30.300 -0.351 0.000 1.312 271 R HN 0.152 nan 8.270 nan 0.000 0.479 272 I N -0.036 120.321 120.570 -0.356 0.000 2.872 272 I HA 0.269 4.438 4.170 -0.002 0.000 0.291 272 I C -0.536 175.521 176.117 -0.101 0.000 1.216 272 I CA 0.594 61.722 61.300 -0.286 0.000 1.424 272 I CB 0.364 38.142 38.000 -0.371 0.000 1.351 272 I HN 0.721 nan 8.210 nan 0.000 0.592 273 H N 4.431 123.365 119.070 -0.226 0.000 2.961 273 H HA 0.180 4.735 4.556 -0.002 0.000 0.371 273 H C 0.291 175.462 175.328 -0.262 0.000 1.190 273 H CA -0.448 55.492 56.048 -0.179 0.000 1.138 273 H CB 1.988 31.642 29.762 -0.180 0.000 1.816 273 H HN 0.852 nan 8.280 nan 0.000 0.551 274 N N 0.592 118.829 118.700 -0.772 0.000 2.132 274 N HA -0.239 4.500 4.740 -0.002 0.000 0.191 274 N C 1.581 176.614 175.510 -0.795 0.000 1.015 274 N CA 2.009 54.485 53.050 -0.957 0.000 0.864 274 N CB 0.125 38.217 38.487 -0.658 0.000 1.006 274 N HN 0.563 nan 8.380 nan 0.000 0.430 275 S N -1.336 114.113 115.700 -0.419 0.000 2.500 275 S HA -0.031 4.438 4.470 -0.002 0.000 0.239 275 S C 1.605 176.200 174.600 -0.009 0.000 0.989 275 S CA 0.901 59.040 58.200 -0.102 0.000 0.951 275 S CB -0.100 63.177 63.200 0.128 0.000 0.759 275 S HN 0.406 nan 8.310 nan 0.000 0.523 276 G N -0.249 108.452 108.800 -0.165 0.000 3.277 276 G HA2 0.177 4.136 3.960 -0.002 0.000 0.243 276 G HA3 0.177 4.136 3.960 -0.002 0.000 0.243 276 G C 0.731 175.421 174.900 -0.351 0.000 1.107 276 G CA -0.319 44.633 45.100 -0.246 0.000 0.771 276 G HN 0.496 nan 8.290 nan 0.000 0.544 277 H N 0.289 119.196 119.070 -0.271 0.000 2.489 277 H HA -0.160 4.395 4.556 -0.002 0.000 0.295 277 H C 2.076 177.248 175.328 -0.260 0.000 1.082 277 H CA 0.855 56.731 56.048 -0.287 0.000 1.295 277 H CB -0.452 28.955 29.762 -0.592 0.000 1.380 277 H HN 0.746 nan 8.280 nan 0.000 0.548 278 Y N 0.523 120.793 120.300 -0.050 0.000 2.421 278 Y HA -0.102 4.446 4.550 -0.002 0.000 0.292 278 Y C 2.256 178.153 175.900 -0.005 0.000 1.136 278 Y CA 1.096 59.185 58.100 -0.018 0.000 1.255 278 Y CB -1.014 37.421 38.460 -0.040 0.000 0.991 278 Y HN 0.113 nan 8.280 nan 0.000 0.552 279 T N -1.802 112.070 114.554 -1.136 0.000 3.025 279 T HA -0.098 4.251 4.350 -0.002 0.000 0.270 279 T C 1.629 176.212 174.700 -0.196 0.000 1.126 279 T CA 1.291 62.954 62.100 -0.728 0.000 1.105 279 T CB -0.828 67.526 68.868 -0.856 0.000 0.884 279 T HN 0.545 nan 8.240 nan 0.000 0.522 280 I N 0.934 121.458 120.570 -0.076 0.000 2.163 280 I HA -0.105 4.064 4.170 -0.002 0.000 0.240 280 I C 2.720 178.899 176.117 0.103 0.000 1.081 280 I CA 1.604 62.955 61.300 0.086 0.000 1.353 280 I CB -0.240 37.863 38.000 0.171 0.000 1.054 280 I HN 0.238 nan 8.210 nan 0.000 0.407 281 E N 0.605 120.879 120.200 0.124 0.000 2.190 281 E HA -0.014 4.335 4.350 -0.002 0.000 0.191 281 E C 2.123 178.802 176.600 0.133 0.000 0.978 281 E CA 0.852 57.335 56.400 0.139 0.000 0.839 281 E CB -0.245 29.557 29.700 0.169 0.000 0.787 281 E HN 0.445 nan 8.360 nan 0.000 0.473 282 G N -0.571 108.321 108.800 0.154 0.000 2.511 282 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.217 282 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.217 282 G C 0.483 175.487 174.900 0.173 0.000 1.133 282 G CA 0.421 45.642 45.100 0.202 0.000 0.792 282 G HN 0.238 nan 8.290 nan 0.000 0.539 283 C N -1.937 117.441 119.300 0.129 0.000 2.913 283 C HA 0.756 5.215 4.460 -0.002 0.000 0.322 283 C C 1.894 176.955 174.990 0.119 0.000 1.292 283 C CA -0.237 58.873 59.018 0.153 0.000 1.649 283 C CB 1.395 29.283 27.740 0.246 0.000 2.139 283 C HN 0.313 nan 8.230 nan 0.000 0.475 284 A N 0.367 123.250 122.820 0.105 0.000 1.930 284 A HA 0.132 4.451 4.320 -0.002 0.000 0.217 284 A C 0.569 178.205 177.584 0.088 0.000 1.175 284 A CA 1.421 53.506 52.037 0.080 0.000 0.627 284 A CB -0.242 18.790 19.000 0.053 0.000 0.815 284 A HN 0.721 nan 8.150 nan 0.000 0.443 285 L N 0.941 122.231 121.223 0.112 0.000 2.349 285 L HA 0.315 4.654 4.340 -0.002 0.000 0.278 285 L C 0.296 177.277 176.870 0.184 0.000 0.996 285 L CA -0.724 54.191 54.840 0.125 0.000 0.825 285 L CB 2.024 44.138 42.059 0.092 0.000 1.243 285 L HN 0.381 nan 8.230 nan 0.000 0.412 286 S N 1.333 117.116 115.700 0.138 0.000 2.634 286 S HA 0.094 4.563 4.470 -0.002 0.000 0.261 286 S C 0.912 175.522 174.600 0.016 0.000 1.271 286 S CA -0.475 57.755 58.200 0.050 0.000 0.985 286 S CB 0.937 64.241 63.200 0.173 0.000 0.968 286 S HN 0.750 nan 8.310 nan 0.000 0.568 287 Q N -0.160 119.449 119.800 -0.318 0.000 2.224 287 Q HA -0.092 4.247 4.340 -0.002 0.000 0.203 287 Q C 1.366 177.177 176.000 -0.314 0.000 0.970 287 Q CA 1.353 56.940 55.803 -0.360 0.000 0.865 287 Q CB -0.785 27.532 28.738 -0.701 0.000 0.922 287 Q HN 0.772 nan 8.270 nan 0.000 0.445 288 F N 1.921 121.882 119.950 0.017 0.000 2.206 288 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 288 F C 1.850 177.713 175.800 0.103 0.000 1.090 288 F CA 0.925 58.955 58.000 0.049 0.000 1.323 288 F CB -0.180 38.819 39.000 -0.001 0.000 1.028 288 F HN 0.026 nan 8.300 nan 0.000 0.492 289 D N 0.596 121.137 120.400 0.235 0.000 2.084 289 D HA -0.130 4.509 4.640 -0.002 0.000 0.196 289 D C 2.417 178.803 176.300 0.145 0.000 0.985 289 D CA 1.525 55.632 54.000 0.178 0.000 0.826 289 D CB -0.688 40.201 40.800 0.148 0.000 0.978 289 D HN 0.199 nan 8.370 nan 0.000 0.456 290 A N 0.352 123.257 122.820 0.142 0.000 1.940 290 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 290 A C 2.044 179.699 177.584 0.120 0.000 1.176 290 A CA 2.097 54.206 52.037 0.120 0.000 0.631 290 A CB -0.884 18.220 19.000 0.174 0.000 0.814 290 A HN 0.329 nan 8.150 nan 0.000 0.446 291 H N -0.151 118.947 119.070 0.045 0.000 2.326 291 H HA 0.014 4.569 4.556 -0.002 0.000 0.301 291 H C 1.774 177.134 175.328 0.054 0.000 1.081 291 H CA 1.914 57.983 56.048 0.035 0.000 1.334 291 H CB -0.317 29.454 29.762 0.015 0.000 1.385 291 H HN 0.354 nan 8.280 nan 0.000 0.504 292 L N -0.137 121.120 121.223 0.056 0.000 2.012 292 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 292 L C 2.796 179.650 176.870 -0.026 0.000 1.073 292 L CA 1.664 56.502 54.840 -0.004 0.000 0.748 292 L CB -0.375 41.746 42.059 0.103 0.000 0.891 292 L HN 0.292 nan 8.230 nan 0.000 0.431 293 R N -0.336 120.174 120.500 0.017 0.000 2.073 293 R HA -0.161 4.178 4.340 -0.002 0.000 0.234 293 R C 2.435 178.722 176.300 -0.022 0.000 1.134 293 R CA 1.423 57.531 56.100 0.013 0.000 0.952 293 R CB -0.540 29.769 30.300 0.016 0.000 0.850 293 R HN 0.375 nan 8.270 nan 0.000 0.433 294 A N 1.899 124.694 122.820 -0.042 0.000 1.883 294 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 294 A C 2.202 179.743 177.584 -0.071 0.000 1.186 294 A CA 1.707 53.718 52.037 -0.043 0.000 0.624 294 A CB -0.750 18.241 19.000 -0.016 0.000 0.822 294 A HN 0.521 nan 8.150 nan 0.000 0.444 295 I N -3.362 117.113 120.570 -0.158 0.000 2.830 295 I HA 0.032 4.201 4.170 -0.002 0.000 0.263 295 I C 1.219 177.301 176.117 -0.058 0.000 1.230 295 I CA 1.224 62.444 61.300 -0.134 0.000 1.480 295 I CB -0.131 37.730 38.000 -0.231 0.000 1.095 295 I HN 0.182 nan 8.210 nan 0.000 0.455 296 L N 1.283 122.487 121.223 -0.032 0.000 2.728 296 L HA 0.251 4.590 4.340 -0.002 0.000 0.238 296 L C -0.313 176.571 176.870 0.023 0.000 1.143 296 L CA -0.113 54.736 54.840 0.015 0.000 0.937 296 L CB -0.203 41.890 42.059 0.057 0.000 1.225 296 L HN 0.160 nan 8.230 nan 0.000 0.507 297 D N 1.199 121.600 120.400 0.002 0.000 2.699 297 D HA -0.159 4.480 4.640 -0.002 0.000 0.239 297 D C -0.338 175.960 176.300 -0.004 0.000 1.136 297 D CA 0.939 54.939 54.000 -0.000 0.000 0.668 297 D CB -1.266 39.538 40.800 0.006 0.000 1.060 297 D HN 0.248 nan 8.370 nan 0.000 0.429 298 L N -0.833 120.384 121.223 -0.011 0.000 2.334 298 L HA 0.553 4.892 4.340 -0.002 0.000 0.270 298 L C -1.805 175.027 176.870 -0.063 0.000 1.018 298 L CA -2.083 52.730 54.840 -0.045 0.000 0.811 298 L CB 0.934 42.969 42.059 -0.040 0.000 1.271 298 L HN -0.297 nan 8.230 nan 0.000 0.443 299 P HA 0.134 nan 4.420 nan 0.000 0.268 299 P C -0.826 176.432 177.300 -0.070 0.000 1.208 299 P CA 0.298 63.349 63.100 -0.083 0.000 0.777 299 P CB 0.440 32.076 31.700 -0.107 0.000 0.875 300 I N 2.678 123.212 120.570 -0.060 0.000 2.641 300 I HA 0.220 4.389 4.170 -0.002 0.000 0.275 300 I C -2.336 173.743 176.117 -0.064 0.000 1.129 300 I CA -2.074 59.192 61.300 -0.056 0.000 1.094 300 I CB 1.428 39.398 38.000 -0.050 0.000 1.232 300 I HN 0.125 nan 8.210 nan 0.000 0.503 301 P HA 0.101 nan 4.420 nan 0.000 0.263 301 P C 0.902 178.159 177.300 -0.072 0.000 1.195 301 P CA 0.070 63.135 63.100 -0.058 0.000 0.762 301 P CB 1.209 32.881 31.700 -0.047 0.000 0.799 302 A N 3.535 126.311 122.820 -0.074 0.000 1.908 302 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 302 A C 2.087 179.620 177.584 -0.083 0.000 1.181 302 A CA 1.586 53.568 52.037 -0.092 0.000 0.627 302 A CB -1.061 17.894 19.000 -0.075 0.000 0.818 302 A HN 0.637 nan 8.150 nan 0.000 0.445 303 Q N -0.369 119.400 119.800 -0.051 0.000 2.364 303 Q HA -0.092 4.247 4.340 -0.002 0.000 0.209 303 Q C 1.829 177.813 176.000 -0.026 0.000 0.977 303 Q CA 1.205 56.989 55.803 -0.032 0.000 0.885 303 Q CB -0.122 28.606 28.738 -0.017 0.000 0.941 303 Q HN 0.627 nan 8.270 nan 0.000 0.464 304 S N -0.130 115.546 115.700 -0.040 0.000 2.555 304 S HA 0.026 4.495 4.470 -0.002 0.000 0.230 304 S C 1.146 175.731 174.600 -0.025 0.000 0.978 304 S CA 0.491 58.680 58.200 -0.019 0.000 0.934 304 S CB 0.140 63.327 63.200 -0.021 0.000 0.766 304 S HN 0.375 nan 8.310 nan 0.000 0.533 305 L N 0.551 121.701 121.223 -0.123 0.000 2.728 305 L HA 0.322 4.661 4.340 -0.002 0.000 0.238 305 L C 0.382 177.234 176.870 -0.031 0.000 1.143 305 L CA 0.039 54.702 54.840 -0.295 0.000 0.937 305 L CB -0.032 41.602 42.059 -0.707 0.000 1.225 305 L HN 0.143 nan 8.230 nan 0.000 0.507 306 E N 1.023 121.239 120.200 0.028 0.000 2.373 306 E HA 0.312 4.661 4.350 -0.002 0.000 0.263 306 E C -0.282 176.409 176.600 0.151 0.000 1.073 306 E CA -0.396 56.051 56.400 0.079 0.000 0.894 306 E CB 1.775 31.500 29.700 0.042 0.000 1.008 306 E HN 0.123 nan 8.360 nan 0.000 0.420 307 I N 3.174 123.843 120.570 0.164 0.000 2.396 307 I HA 0.042 4.211 4.170 -0.002 0.000 0.289 307 I C 1.447 177.643 176.117 0.132 0.000 1.056 307 I CA 0.114 61.527 61.300 0.189 0.000 1.365 307 I CB 0.631 38.738 38.000 0.178 0.000 1.407 307 I HN 0.465 nan 8.210 nan 0.000 0.509 308 R N 4.085 124.664 120.500 0.132 0.000 2.062 308 R HA 0.038 4.377 4.340 -0.002 0.000 0.229 308 R C 0.288 176.642 176.300 0.090 0.000 1.128 308 R CA 0.924 57.084 56.100 0.099 0.000 0.960 308 R CB -0.005 30.351 30.300 0.095 0.000 0.855 308 R HN 0.624 nan 8.270 nan 0.000 0.432 309 Q N -0.761 119.100 119.800 0.101 0.000 2.462 309 Q HA 0.357 4.696 4.340 -0.002 0.000 0.285 309 Q C -2.748 173.306 176.000 0.091 0.000 1.035 309 Q CA -2.376 53.478 55.803 0.086 0.000 0.799 309 Q CB 3.075 31.863 28.738 0.084 0.000 1.452 309 Q HN -0.134 nan 8.270 nan 0.000 0.404 310 P HA 0.066 nan 4.420 nan 0.000 0.267 310 P C -1.245 176.096 177.300 0.067 0.000 1.200 310 P CA 0.382 63.518 63.100 0.059 0.000 0.772 310 P CB 0.697 32.430 31.700 0.055 0.000 0.855 311 S N 1.514 117.241 115.700 0.046 0.000 2.556 311 S HA 0.650 5.120 4.470 -0.002 0.000 0.271 311 S C -0.823 173.769 174.600 -0.013 0.000 1.135 311 S CA -0.494 57.739 58.200 0.055 0.000 0.858 311 S CB 1.075 64.347 63.200 0.120 0.000 1.114 311 S HN 0.234 nan 8.310 nan 0.000 0.468 312 I N 2.298 122.856 120.570 -0.020 0.000 2.512 312 I HA 0.384 4.553 4.170 -0.002 0.000 0.287 312 I C -0.803 175.257 176.117 -0.095 0.000 1.069 312 I CA -0.258 60.946 61.300 -0.160 0.000 1.056 312 I CB 1.816 39.698 38.000 -0.196 0.000 1.229 312 I HN 0.463 nan 8.210 nan 0.000 0.429 313 M N 7.553 127.078 119.600 -0.125 0.000 2.238 313 M HA 0.531 5.010 4.480 -0.002 0.000 0.350 313 M C -2.016 174.240 176.300 -0.073 0.000 1.138 313 M CA -0.734 54.552 55.300 -0.025 0.000 1.040 313 M CB 1.859 34.465 32.600 0.010 0.000 1.639 313 M HN 0.533 nan 8.290 nan 0.000 0.451 314 L N 6.140 127.370 121.223 0.012 0.000 2.349 314 L HA 0.524 4.863 4.340 -0.002 0.000 0.278 314 L C -0.938 175.982 176.870 0.084 0.000 0.996 314 L CA -0.261 54.588 54.840 0.014 0.000 0.825 314 L CB 1.460 43.526 42.059 0.012 0.000 1.243 314 L HN 0.688 nan 8.230 nan 0.000 0.412 315 N N 4.536 123.278 118.700 0.070 0.000 2.503 315 N HA 0.406 5.145 4.740 -0.002 0.000 0.267 315 N C -0.750 174.801 175.510 0.068 0.000 1.214 315 N CA 0.042 53.155 53.050 0.106 0.000 0.959 315 N CB 1.297 39.833 38.487 0.082 0.000 1.142 315 N HN 0.559 nan 8.380 nan 0.000 0.455 316 I N 2.975 123.574 120.570 0.048 0.000 2.330 316 I HA 0.255 4.424 4.170 -0.002 0.000 0.286 316 I C -0.357 175.780 176.117 0.033 0.000 1.025 316 I CA -0.481 60.834 61.300 0.024 0.000 1.197 316 I CB 0.721 38.713 38.000 -0.013 0.000 1.358 316 I HN 0.143 nan 8.210 nan 0.000 0.467 317 I N 5.227 125.822 120.570 0.042 0.000 2.377 317 I HA 0.327 4.496 4.170 -0.002 0.000 0.293 317 I C 1.014 177.147 176.117 0.026 0.000 0.987 317 I CA -0.384 60.939 61.300 0.038 0.000 1.185 317 I CB 1.325 39.350 38.000 0.042 0.000 1.341 317 I HN 0.530 nan 8.210 nan 0.000 0.455 318 G N 4.114 112.912 108.800 -0.003 0.000 2.474 318 G HA2 0.364 4.323 3.960 -0.002 0.000 0.233 318 G HA3 0.364 4.323 3.960 -0.002 0.000 0.233 318 G C 0.342 175.252 174.900 0.017 0.000 1.278 318 G CA 0.080 45.173 45.100 -0.012 0.000 0.861 318 G HN 0.842 nan 8.290 nan 0.000 0.567 319 G N -0.421 108.396 108.800 0.028 0.000 3.107 319 G HA2 0.620 4.579 3.960 -0.002 0.000 0.232 319 G HA3 0.620 4.579 3.960 -0.002 0.000 0.232 319 G C 1.047 175.963 174.900 0.026 0.000 1.339 319 G CA 0.422 45.540 45.100 0.030 0.000 1.033 319 G HN 1.004 nan 8.290 nan 0.000 0.567 320 A N -0.614 122.221 122.820 0.026 0.000 1.872 320 A HA 0.510 4.829 4.320 -0.002 0.000 0.214 320 A C 1.814 179.414 177.584 0.027 0.000 1.187 320 A CA 1.739 53.789 52.037 0.023 0.000 0.614 320 A CB -0.960 18.052 19.000 0.020 0.000 0.826 320 A HN 1.621 nan 8.150 nan 0.000 0.442 321 A N 0.243 123.083 122.820 0.033 0.000 2.488 321 A HA 0.477 4.796 4.320 -0.002 0.000 0.249 321 A C -1.420 176.200 177.584 0.061 0.000 1.083 321 A CA -0.937 51.123 52.037 0.038 0.000 0.768 321 A CB -0.108 18.911 19.000 0.033 0.000 1.017 321 A HN 0.220 nan 8.150 nan 0.000 0.496 322 P HA -0.096 nan 4.420 nan 0.000 0.236 322 P C 0.365 177.777 177.300 0.186 0.000 1.172 322 P CA 1.373 64.529 63.100 0.093 0.000 0.759 322 P CB 0.210 31.948 31.700 0.064 0.000 0.843 323 D N -2.485 117.993 120.400 0.130 0.000 2.423 323 D HA -0.070 4.569 4.640 -0.002 0.000 0.208 323 D C 1.470 177.793 176.300 0.038 0.000 1.068 323 D CA 0.876 54.913 54.000 0.061 0.000 0.860 323 D CB -1.281 39.521 40.800 0.003 0.000 0.992 323 D HN 0.104 nan 8.370 nan 0.000 0.504 324 T N 0.641 115.257 114.554 0.103 0.000 2.653 324 T HA -0.386 3.963 4.350 -0.002 0.000 0.267 324 T C 2.010 176.759 174.700 0.082 0.000 1.037 324 T CA 2.246 64.392 62.100 0.077 0.000 1.159 324 T CB -1.468 67.451 68.868 0.085 0.000 0.859 324 T HN 0.444 nan 8.240 nan 0.000 0.449 325 H N 2.382 121.442 119.070 -0.017 0.000 2.387 325 H HA 0.017 4.572 4.556 -0.002 0.000 0.299 325 H C 2.161 177.464 175.328 -0.041 0.000 1.099 325 H CA 1.490 57.519 56.048 -0.032 0.000 1.315 325 H CB -1.042 28.696 29.762 -0.041 0.000 1.380 325 H HN 0.454 nan 8.280 nan 0.000 0.513 326 L N 0.108 121.051 121.223 -0.467 0.000 2.465 326 L HA -0.044 4.295 4.340 -0.002 0.000 0.224 326 L C 2.856 179.631 176.870 -0.158 0.000 1.145 326 L CA 0.624 55.261 54.840 -0.338 0.000 0.834 326 L CB -0.286 41.569 42.059 -0.340 0.000 0.944 326 L HN 0.250 nan 8.230 nan 0.000 0.451 327 Q N -0.074 119.666 119.800 -0.100 0.000 2.033 327 Q HA -0.093 4.246 4.340 -0.002 0.000 0.196 327 Q C 2.493 178.470 176.000 -0.040 0.000 0.970 327 Q CA 1.377 57.150 55.803 -0.051 0.000 0.828 327 Q CB -0.066 28.659 28.738 -0.022 0.000 0.895 327 Q HN 0.523 nan 8.270 nan 0.000 0.440 328 A N 0.945 123.748 122.820 -0.028 0.000 1.865 328 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 328 A C 2.252 179.815 177.584 -0.036 0.000 1.191 328 A CA 1.900 53.926 52.037 -0.017 0.000 0.623 328 A CB -1.078 17.921 19.000 -0.001 0.000 0.826 328 A HN 0.465 nan 8.150 nan 0.000 0.444 329 A N -0.453 122.329 122.820 -0.062 0.000 1.940 329 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 329 A C 2.025 179.569 177.584 -0.067 0.000 1.176 329 A CA 1.963 53.956 52.037 -0.074 0.000 0.631 329 A CB -0.569 18.367 19.000 -0.108 0.000 0.814 329 A HN 0.728 nan 8.150 nan 0.000 0.446 330 E N -0.720 119.440 120.200 -0.068 0.000 2.110 330 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 330 E C 2.013 178.588 176.600 -0.041 0.000 0.988 330 E CA 1.361 57.728 56.400 -0.056 0.000 0.804 330 E CB -0.399 29.267 29.700 -0.057 0.000 0.745 330 E HN 0.615 nan 8.360 nan 0.000 0.458 331 C N 0.359 119.639 119.300 -0.033 0.000 2.432 331 C HA 0.010 4.469 4.460 -0.002 0.000 0.277 331 C C 2.911 177.887 174.990 -0.023 0.000 1.249 331 C CA 1.353 60.358 59.018 -0.022 0.000 1.725 331 C CB -1.254 26.479 27.740 -0.013 0.000 2.028 331 C HN 0.611 nan 8.230 nan 0.000 0.477 332 A N 0.504 123.308 122.820 -0.026 0.000 1.986 332 A HA -0.146 4.174 4.320 -0.002 0.000 0.220 332 A C 2.181 179.745 177.584 -0.033 0.000 1.171 332 A CA 2.002 54.024 52.037 -0.024 0.000 0.640 332 A CB -0.826 18.157 19.000 -0.028 0.000 0.811 332 A HN 0.734 nan 8.150 nan 0.000 0.451 333 L N 0.011 121.210 121.223 -0.040 0.000 2.129 333 L HA -0.196 4.143 4.340 -0.002 0.000 0.212 333 L C 2.070 178.915 176.870 -0.041 0.000 1.087 333 L CA 1.605 56.419 54.840 -0.044 0.000 0.757 333 L CB -0.288 41.745 42.059 -0.044 0.000 0.896 333 L HN 0.465 nan 8.230 nan 0.000 0.434 334 S N -1.205 114.473 115.700 -0.036 0.000 2.557 334 S HA 0.275 4.744 4.470 -0.002 0.000 0.223 334 S C 0.677 175.251 174.600 -0.044 0.000 0.969 334 S CA -0.321 57.857 58.200 -0.037 0.000 0.927 334 S CB 0.174 63.356 63.200 -0.029 0.000 0.806 334 S HN 0.080 nan 8.310 nan 0.000 0.489 335 I N 4.144 124.689 120.570 -0.041 0.000 2.371 335 I HA 0.281 4.450 4.170 -0.002 0.000 0.290 335 I C -2.477 173.577 176.117 -0.106 0.000 1.028 335 I CA -2.337 58.934 61.300 -0.049 0.000 1.345 335 I CB 0.315 38.307 38.000 -0.013 0.000 1.407 335 I HN -0.053 nan 8.210 nan 0.000 0.501 336 P HA 0.082 nan 4.420 nan 0.000 0.267 336 P C 0.029 177.171 177.300 -0.264 0.000 1.200 336 P CA 0.099 63.014 63.100 -0.308 0.000 0.772 336 P CB 0.286 31.641 31.700 -0.574 0.000 0.855 337 N N -1.841 116.773 118.700 -0.144 0.000 2.708 337 N HA -0.201 4.538 4.740 -0.002 0.000 0.251 337 N C -0.292 175.227 175.510 0.014 0.000 1.123 337 N CA 1.359 54.388 53.050 -0.036 0.000 0.739 337 N CB -1.819 36.681 38.487 0.021 0.000 1.113 337 N HN 0.638 nan 8.380 nan 0.000 0.561 338 A N 0.018 122.834 122.820 -0.006 0.000 2.309 338 A HA 0.547 4.866 4.320 -0.002 0.000 0.290 338 A C 0.521 178.116 177.584 0.020 0.000 1.206 338 A CA -0.033 52.016 52.037 0.020 0.000 0.850 338 A CB 0.749 19.751 19.000 0.002 0.000 1.118 338 A HN 0.194 nan 8.150 nan 0.000 0.523 339 S N 3.363 119.100 115.700 0.061 0.000 2.420 339 S HA 0.548 5.017 4.470 -0.002 0.000 0.313 339 S C -0.383 174.253 174.600 0.060 0.000 1.079 339 S CA -0.484 57.750 58.200 0.056 0.000 1.104 339 S CB -0.299 62.980 63.200 0.132 0.000 0.969 339 S HN 0.517 nan 8.310 nan 0.000 0.471 340 I N 5.950 126.466 120.570 -0.089 0.000 2.331 340 I HA 0.338 4.507 4.170 -0.002 0.000 0.292 340 I C 0.051 175.957 176.117 -0.352 0.000 0.998 340 I CA -0.437 60.781 61.300 -0.136 0.000 1.267 340 I CB 0.808 38.732 38.000 -0.128 0.000 1.386 340 I HN 0.610 nan 8.210 nan 0.000 0.476 341 H N 7.642 126.498 119.070 -0.357 0.000 2.860 341 H HA 0.416 4.971 4.556 -0.002 0.000 0.312 341 H C -0.848 174.234 175.328 -0.409 0.000 0.995 341 H CA -0.625 55.199 56.048 -0.373 0.000 1.311 341 H CB 1.559 30.936 29.762 -0.641 0.000 1.478 341 H HN 0.335 nan 8.280 nan 0.000 0.508 342 L N 3.260 124.376 121.223 -0.179 0.000 2.295 342 L HA 0.208 4.547 4.340 -0.002 0.000 0.285 342 L C 0.645 177.511 176.870 -0.007 0.000 1.035 342 L CA -0.608 54.116 54.840 -0.193 0.000 0.806 342 L CB 1.345 43.344 42.059 -0.101 0.000 1.214 342 L HN 0.691 nan 8.230 nan 0.000 0.426 343 Y N 0.364 120.675 120.300 0.018 0.000 2.529 343 Y HA -0.080 4.469 4.550 -0.002 0.000 0.290 343 Y C 1.678 177.574 175.900 -0.007 0.000 1.177 343 Y CA -0.146 57.954 58.100 0.001 0.000 1.305 343 Y CB 0.393 38.858 38.460 0.007 0.000 1.047 343 Y HN 0.818 nan 8.280 nan 0.000 0.522 344 S N 0.215 115.998 115.700 0.138 0.000 3.581 344 S HA -0.241 4.228 4.470 -0.002 0.000 0.354 344 S C 1.079 175.726 174.600 0.078 0.000 1.059 344 S CA 0.794 59.044 58.200 0.083 0.000 1.060 344 S CB -1.022 62.205 63.200 0.046 0.000 0.908 344 S HN 0.597 nan 8.310 nan 0.000 0.475 345 K N -0.301 120.158 120.400 0.098 0.000 2.323 345 K HA 0.314 4.633 4.320 -0.002 0.000 0.197 345 K C 1.689 178.312 176.600 0.038 0.000 1.043 345 K CA 0.528 56.851 56.287 0.060 0.000 0.997 345 K CB 0.166 32.707 32.500 0.068 0.000 0.807 345 K HN 0.691 nan 8.250 nan 0.000 0.497 346 G N 1.104 109.946 108.800 0.070 0.000 2.826 346 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.233 346 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.233 346 G C -0.806 174.145 174.900 0.085 0.000 1.296 346 G CA -0.340 44.807 45.100 0.079 0.000 1.001 346 G HN 0.353 nan 8.290 nan 0.000 0.576 347 A N 0.467 123.305 122.820 0.030 0.000 2.331 347 A HA 0.892 5.211 4.320 -0.002 0.000 0.283 347 A C 0.677 178.201 177.584 -0.100 0.000 1.142 347 A CA 1.256 53.303 52.037 0.018 0.000 0.812 347 A CB 0.603 19.622 19.000 0.032 0.000 1.074 347 A HN 2.403 nan 8.150 nan 0.000 0.497 348 A N 3.059 125.777 122.820 -0.170 0.000 2.316 348 A HA 0.613 4.932 4.320 -0.002 0.000 0.284 348 A C 0.158 177.700 177.584 -0.070 0.000 1.115 348 A CA -0.477 51.437 52.037 -0.205 0.000 0.812 348 A CB 0.414 19.244 19.000 -0.284 0.000 1.064 348 A HN 0.725 nan 8.150 nan 0.000 0.489 349 K N 1.738 122.107 120.400 -0.053 0.000 2.203 349 K HA 0.467 4.786 4.320 -0.002 0.000 0.251 349 K C -2.920 173.675 176.600 -0.008 0.000 0.944 349 K CA -2.062 54.218 56.287 -0.013 0.000 0.829 349 K CB 1.457 33.958 32.500 0.002 0.000 1.125 349 K HN 0.330 nan 8.250 nan 0.000 0.430 350 P HA -0.025 nan 4.420 nan 0.000 0.265 350 P C 0.754 178.066 177.300 0.020 0.000 1.193 350 P CA 0.972 64.080 63.100 0.013 0.000 0.765 350 P CB 0.400 32.110 31.700 0.017 0.000 0.823 351 G N 2.075 110.889 108.800 0.024 0.000 2.212 351 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.266 351 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.266 351 G C 0.453 175.382 174.900 0.048 0.000 0.978 351 G CA 0.037 45.158 45.100 0.035 0.000 0.632 351 G HN 0.679 nan 8.290 nan 0.000 0.537 352 R N 1.009 121.529 120.500 0.033 0.000 2.490 352 R HA 0.448 4.787 4.340 -0.002 0.000 0.280 352 R C 0.282 176.611 176.300 0.048 0.000 1.077 352 R CA -0.467 55.659 56.100 0.043 0.000 1.065 352 R CB 0.289 30.595 30.300 0.010 0.000 1.003 352 R HN 0.146 nan 8.270 nan 0.000 0.470 353 K N 4.931 125.391 120.400 0.100 0.000 2.315 353 K HA 0.059 4.378 4.320 -0.002 0.000 0.291 353 K C 0.488 177.203 176.600 0.191 0.000 1.074 353 K CA -0.090 56.297 56.287 0.167 0.000 0.936 353 K CB 0.757 33.399 32.500 0.237 0.000 1.049 353 K HN 0.506 nan 8.250 nan 0.000 0.471 354 M N 1.002 120.625 119.600 0.038 0.000 2.516 354 M HA 0.128 4.607 4.480 -0.002 0.000 0.259 354 M C 0.956 177.020 176.300 -0.393 0.000 1.146 354 M CA 0.427 55.681 55.300 -0.077 0.000 1.122 354 M CB 0.253 32.769 32.600 -0.141 0.000 1.341 354 M HN 0.774 nan 8.290 nan 0.000 0.478 355 G N -0.372 108.001 108.800 -0.712 0.000 2.341 355 G HA2 0.408 4.367 3.960 -0.002 0.000 0.299 355 G HA3 0.408 4.367 3.960 -0.002 0.000 0.299 355 G C -1.648 172.977 174.900 -0.459 0.000 1.274 355 G CA -0.742 43.583 45.100 -1.292 0.000 0.853 355 G HN 0.457 nan 8.290 nan 0.000 0.493 356 H N -1.655 117.277 119.070 -0.231 0.000 3.064 356 H HA 0.697 5.252 4.556 -0.002 0.000 0.352 356 H C -2.128 173.240 175.328 0.066 0.000 1.260 356 H CA -0.846 55.206 56.048 0.007 0.000 1.160 356 H CB 1.734 31.580 29.762 0.140 0.000 1.879 356 H HN 0.467 nan 8.280 nan 0.000 0.544 357 I N 1.851 122.511 120.570 0.148 0.000 2.436 357 I HA 0.276 4.445 4.170 -0.002 0.000 0.289 357 I C -0.093 176.148 176.117 0.207 0.000 1.010 357 I CA -0.097 61.273 61.300 0.117 0.000 1.098 357 I CB 2.111 40.145 38.000 0.056 0.000 1.266 357 I HN 0.592 nan 8.210 nan 0.000 0.434 358 T N 5.513 120.210 114.554 0.238 0.000 2.786 358 T HA 0.614 4.963 4.350 -0.002 0.000 0.283 358 T C -0.406 174.382 174.700 0.147 0.000 0.992 358 T CA -0.500 61.726 62.100 0.211 0.000 0.954 358 T CB 1.248 70.276 68.868 0.266 0.000 0.934 358 T HN 0.186 nan 8.240 nan 0.000 0.440 359 V N 4.209 124.189 119.914 0.111 0.000 2.417 359 V HA 0.693 4.812 4.120 -0.002 0.000 0.291 359 V C 0.604 176.766 176.094 0.112 0.000 1.024 359 V CA -0.844 61.521 62.300 0.108 0.000 0.861 359 V CB 1.565 33.451 31.823 0.105 0.000 0.985 359 V HN 1.065 nan 8.190 nan 0.000 0.436 360 T N 1.498 116.128 114.554 0.128 0.000 2.942 360 T HA 0.972 5.321 4.350 -0.002 0.000 0.289 360 T C -0.450 174.337 174.700 0.146 0.000 1.044 360 T CA -0.257 61.916 62.100 0.122 0.000 1.023 360 T CB 2.260 71.198 68.868 0.115 0.000 1.123 360 T HN 1.623 nan 8.240 nan 0.000 0.512 361 A N 1.477 124.364 122.820 0.110 0.000 2.549 361 A HA 0.669 4.988 4.320 -0.002 0.000 0.291 361 A C -2.779 174.844 177.584 0.065 0.000 1.034 361 A CA -1.164 50.933 52.037 0.100 0.000 0.655 361 A CB 0.377 19.399 19.000 0.037 0.000 1.299 361 A HN 0.505 nan 8.150 nan 0.000 0.427 362 P HA -0.003 nan 4.420 nan 0.000 0.222 362 P C 0.510 177.835 177.300 0.042 0.000 1.147 362 P CA 2.286 65.415 63.100 0.049 0.000 0.790 362 P CB 0.181 31.909 31.700 0.046 0.000 0.780 363 T N -6.251 108.320 114.554 0.030 0.000 2.900 363 T HA 0.391 4.740 4.350 -0.002 0.000 0.303 363 T C 0.564 175.283 174.700 0.032 0.000 1.142 363 T CA -0.802 61.321 62.100 0.038 0.000 1.007 363 T CB 1.242 70.143 68.868 0.054 0.000 1.156 363 T HN -0.279 nan 8.240 nan 0.000 0.490 364 M N 1.147 120.783 119.600 0.059 0.000 2.117 364 M HA -0.064 4.415 4.480 -0.002 0.000 0.262 364 M C 2.011 178.356 176.300 0.075 0.000 1.065 364 M CA 1.975 57.319 55.300 0.073 0.000 1.114 364 M CB -1.076 31.575 32.600 0.085 0.000 1.361 364 M HN 0.904 nan 8.290 nan 0.000 0.408 365 H N -0.719 118.345 119.070 -0.011 0.000 2.319 365 H HA -0.207 4.347 4.556 -0.002 0.000 0.299 365 H C 1.959 177.245 175.328 -0.070 0.000 1.092 365 H CA 2.173 58.206 56.048 -0.026 0.000 1.302 365 H CB -0.033 29.715 29.762 -0.025 0.000 1.373 365 H HN 0.586 nan 8.280 nan 0.000 0.497 366 E N 0.031 120.088 120.200 -0.239 0.000 2.077 366 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 366 E C 2.372 178.676 176.600 -0.494 0.000 0.989 366 E CA 0.985 57.125 56.400 -0.433 0.000 0.800 366 E CB -0.096 29.430 29.700 -0.291 0.000 0.746 366 E HN 0.558 nan 8.360 nan 0.000 0.452 367 A N 0.814 123.499 122.820 -0.225 0.000 1.933 367 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 367 A C 1.900 179.444 177.584 -0.067 0.000 1.175 367 A CA 1.650 53.617 52.037 -0.118 0.000 0.628 367 A CB -0.472 18.536 19.000 0.013 0.000 0.814 367 A HN 0.261 nan 8.150 nan 0.000 0.444 368 E N -0.766 119.413 120.200 -0.035 0.000 2.110 368 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 368 E C 2.081 178.664 176.600 -0.029 0.000 0.988 368 E CA 1.630 58.052 56.400 0.037 0.000 0.804 368 E CB -0.264 29.487 29.700 0.085 0.000 0.745 368 E HN 0.656 nan 8.360 nan 0.000 0.458 369 T N -0.166 114.281 114.554 -0.178 0.000 2.708 369 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 369 T C 1.537 176.223 174.700 -0.024 0.000 1.037 369 T CA 1.441 63.446 62.100 -0.158 0.000 1.146 369 T CB -0.486 68.203 68.868 -0.299 0.000 0.865 369 T HN 0.374 nan 8.240 nan 0.000 0.435 370 H N -0.057 118.990 119.070 -0.039 0.000 2.352 370 H HA 0.074 4.629 4.556 -0.002 0.000 0.299 370 H C 2.185 177.513 175.328 -0.001 0.000 1.097 370 H CA 1.079 57.118 56.048 -0.016 0.000 1.311 370 H CB -0.028 29.729 29.762 -0.009 0.000 1.377 370 H HN 0.210 nan 8.280 nan 0.000 0.504 371 I N 0.644 121.293 120.570 0.132 0.000 3.419 371 I HA -0.152 4.017 4.170 -0.002 0.000 0.286 371 I C 2.229 178.384 176.117 0.063 0.000 1.268 371 I CA 0.242 61.592 61.300 0.084 0.000 1.414 371 I CB 0.166 38.205 38.000 0.064 0.000 1.074 371 I HN 0.165 nan 8.210 nan 0.000 0.457 372 Q N 1.933 121.770 119.800 0.063 0.000 2.133 372 Q HA -0.197 4.142 4.340 -0.002 0.000 0.208 372 Q C -0.892 175.136 176.000 0.047 0.000 0.991 372 Q CA 2.439 58.276 55.803 0.057 0.000 0.867 372 Q CB -1.346 27.423 28.738 0.052 0.000 0.911 372 Q HN 0.290 nan 8.270 nan 0.000 0.417 373 P HA -0.122 nan 4.420 nan 0.000 0.218 373 P C 1.169 178.486 177.300 0.029 0.000 1.149 373 P CA 0.926 64.046 63.100 0.033 0.000 0.817 373 P CB -0.113 31.605 31.700 0.030 0.000 0.785 374 L N -1.286 119.956 121.223 0.031 0.000 2.162 374 L HA 0.030 4.369 4.340 -0.002 0.000 0.205 374 L C 2.213 179.101 176.870 0.029 0.000 1.086 374 L CA 1.397 56.252 54.840 0.025 0.000 0.778 374 L CB -1.027 41.047 42.059 0.025 0.000 0.928 374 L HN -0.193 nan 8.230 nan 0.000 0.446 375 I N -0.027 120.565 120.570 0.037 0.000 2.127 375 I HA -0.308 3.861 4.170 -0.002 0.000 0.241 375 I C 2.076 178.216 176.117 0.039 0.000 1.075 375 I CA 1.511 62.836 61.300 0.041 0.000 1.334 375 I CB -0.599 37.434 38.000 0.055 0.000 1.040 375 I HN 0.303 nan 8.210 nan 0.000 0.405 376 D N 0.759 121.182 120.400 0.038 0.000 2.127 376 D HA -0.194 4.445 4.640 -0.002 0.000 0.190 376 D C 2.272 178.588 176.300 0.027 0.000 1.000 376 D CA 1.318 55.338 54.000 0.033 0.000 0.839 376 D CB -0.706 40.112 40.800 0.030 0.000 0.955 376 D HN 0.120 nan 8.370 nan 0.000 0.446 377 V N 0.572 120.500 119.914 0.023 0.000 2.324 377 V HA -0.239 3.880 4.120 -0.002 0.000 0.250 377 V C 2.625 178.732 176.094 0.021 0.000 1.060 377 V CA 1.208 63.519 62.300 0.019 0.000 1.042 377 V CB -0.400 31.431 31.823 0.013 0.000 0.650 377 V HN 0.077 nan 8.190 nan 0.000 0.450 378 V N -0.134 119.795 119.914 0.025 0.000 2.358 378 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 378 V C 2.219 178.331 176.094 0.030 0.000 1.047 378 V CA 2.225 64.541 62.300 0.028 0.000 1.035 378 V CB -0.563 31.279 31.823 0.030 0.000 0.658 378 V HN 0.604 nan 8.190 nan 0.000 0.452 379 D N -0.205 120.214 120.400 0.032 0.000 2.077 379 D HA -0.145 4.494 4.640 -0.002 0.000 0.193 379 D C 2.369 178.685 176.300 0.027 0.000 0.989 379 D CA 1.260 55.279 54.000 0.032 0.000 0.831 379 D CB -0.386 40.435 40.800 0.034 0.000 0.979 379 D HN 0.307 nan 8.370 nan 0.000 0.449 380 R N 0.041 120.555 120.500 0.024 0.000 2.113 380 R HA -0.127 4.212 4.340 -0.002 0.000 0.244 380 R C 1.041 177.353 176.300 0.020 0.000 1.142 380 R CA 0.891 57.004 56.100 0.021 0.000 0.953 380 R CB -0.517 29.794 30.300 0.019 0.000 0.860 380 R HN 0.294 nan 8.270 nan 0.000 0.438 381 I N 0.000 120.582 120.570 0.021 0.000 2.984 381 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 381 I CA 0.000 61.312 61.300 0.021 0.000 1.566 381 I CB 0.000 38.011 38.000 0.017 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494