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 3pwq_1_D DATA FIRST_RESID 1 DATA SEQUENCE STQEERFEQR IAQETAIEPQ DWMPDAYRKT LIRQIGQHAH SEIVGMLPEG DATA SEQUENCE NWITRAPTLR RKAILLAKVQ DEAGHGLYLY SAAETLGCAR EDIYQKMLDG DATA SEQUENCE RMKYSSIFNY PTLSWADIGV IGWLVDGAAI VNQVALCRTS YGPYARAMVK DATA SEQUENCE ICKEESFHQR QGFEACMALA QGSEAQKQML QDAINRFWWP ALMMFGPNXX DATA SEQUENCE XXXNSARSLT WKIKRFTNDE LRQRFVDNTV PQVEMLGMTV PDPDLHFDTE DATA SEQUENCE SGHYRFGEID WQEFNEVING RGICNQERLD AKRKAWEEGT WVREAALAHA DATA SEQUENCE QK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.545 174.600 -0.091 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 2 T N 1.824 116.308 114.554 -0.118 0.000 2.867 2 T HA -0.048 4.302 4.350 0.001 0.000 0.268 2 T C 1.611 176.214 174.700 -0.162 0.000 1.057 2 T CA 2.196 64.231 62.100 -0.109 0.000 1.136 2 T CB -0.389 68.423 68.868 -0.094 0.000 0.874 2 T HN 0.643 nan 8.240 nan 0.000 0.466 3 Q N 1.099 120.695 119.800 -0.340 0.000 2.016 3 Q HA -0.020 4.320 4.340 0.001 0.000 0.200 3 Q C 2.317 178.094 176.000 -0.373 0.000 0.978 3 Q CA 1.336 56.788 55.803 -0.586 0.000 0.833 3 Q CB -0.194 27.728 28.738 -1.361 0.000 0.895 3 Q HN 0.556 nan 8.270 nan 0.000 0.427 4 E N 0.243 120.250 120.200 -0.321 0.000 2.130 4 E HA -0.256 4.095 4.350 0.001 0.000 0.196 4 E C 1.830 178.548 176.600 0.197 0.000 0.998 4 E CA 1.215 57.681 56.400 0.110 0.000 0.806 4 E CB 0.004 29.761 29.700 0.096 0.000 0.738 4 E HN 0.259 nan 8.360 nan 0.000 0.459 5 E N 0.339 120.590 120.200 0.085 0.000 2.046 5 E HA -0.140 4.210 4.350 0.001 0.000 0.190 5 E C 2.275 178.944 176.600 0.115 0.000 0.982 5 E CA 1.815 58.272 56.400 0.095 0.000 0.800 5 E CB -0.084 29.638 29.700 0.037 0.000 0.756 5 E HN 0.197 nan 8.360 nan 0.000 0.449 6 R N 0.198 120.755 120.500 0.095 0.000 2.096 6 R HA -0.128 4.212 4.340 0.001 0.000 0.235 6 R C 2.220 178.609 176.300 0.149 0.000 1.127 6 R CA 1.682 57.838 56.100 0.094 0.000 0.968 6 R CB -1.759 28.580 30.300 0.066 0.000 0.861 6 R HN 0.385 nan 8.270 nan 0.000 0.440 7 F N 1.616 121.617 119.950 0.086 0.000 2.031 7 F HA -0.094 4.434 4.527 0.001 0.000 0.295 7 F C 3.032 178.857 175.800 0.041 0.000 1.133 7 F CA 2.903 60.946 58.000 0.073 0.000 1.188 7 F CB -0.569 38.525 39.000 0.157 0.000 0.974 7 F HN 0.389 nan 8.300 nan 0.000 0.473 8 E N 0.220 120.633 120.200 0.354 0.000 2.209 8 E HA -0.282 4.069 4.350 0.001 0.000 0.196 8 E C 1.946 178.588 176.600 0.071 0.000 0.993 8 E CA 1.780 58.328 56.400 0.246 0.000 0.819 8 E CB -1.040 28.837 29.700 0.295 0.000 0.745 8 E HN 0.767 nan 8.360 nan 0.000 0.477 9 Q N -1.101 118.729 119.800 0.050 0.000 2.123 9 Q HA -0.038 4.303 4.340 0.001 0.000 0.199 9 Q C 2.600 178.579 176.000 -0.035 0.000 0.966 9 Q CA 1.029 56.840 55.803 0.014 0.000 0.845 9 Q CB 0.031 28.782 28.738 0.023 0.000 0.907 9 Q HN 0.475 nan 8.270 nan 0.000 0.439 10 R N 0.192 120.639 120.500 -0.089 0.000 2.073 10 R HA -0.130 4.210 4.340 0.001 0.000 0.234 10 R C 2.229 178.433 176.300 -0.161 0.000 1.134 10 R CA 1.093 57.111 56.100 -0.137 0.000 0.952 10 R CB -0.173 30.008 30.300 -0.199 0.000 0.850 10 R HN 0.230 nan 8.270 nan 0.000 0.433 11 I N 0.610 121.036 120.570 -0.240 0.000 2.208 11 I HA -0.255 3.915 4.170 0.001 0.000 0.245 11 I C 2.418 178.512 176.117 -0.038 0.000 1.097 11 I CA 1.550 62.759 61.300 -0.151 0.000 1.363 11 I CB -1.336 36.598 38.000 -0.111 0.000 1.051 11 I HN 0.190 nan 8.210 nan 0.000 0.413 12 A N 0.740 123.548 122.820 -0.019 0.000 1.968 12 A HA -0.165 4.155 4.320 0.001 0.000 0.217 12 A C 2.081 179.660 177.584 -0.008 0.000 1.169 12 A CA 1.112 53.151 52.037 0.002 0.000 0.638 12 A CB -0.521 18.488 19.000 0.015 0.000 0.812 12 A HN 0.680 nan 8.150 nan 0.000 0.446 13 Q N -0.778 119.011 119.800 -0.019 0.000 2.360 13 Q HA 0.153 4.493 4.340 0.001 0.000 0.202 13 Q C -0.560 175.428 176.000 -0.020 0.000 0.915 13 Q CA 0.565 56.358 55.803 -0.016 0.000 0.943 13 Q CB -0.248 28.481 28.738 -0.015 0.000 1.064 13 Q HN 0.608 nan 8.270 nan 0.000 0.511 14 E N 1.179 121.364 120.200 -0.026 0.000 2.297 14 E HA -0.132 4.219 4.350 0.001 0.000 0.228 14 E C -1.058 175.526 176.600 -0.027 0.000 1.213 14 E CA 0.735 57.122 56.400 -0.023 0.000 0.712 14 E CB -1.429 28.265 29.700 -0.011 0.000 1.202 14 E HN 0.384 nan 8.360 nan 0.000 0.376 15 T N 0.780 115.310 114.554 -0.041 0.000 2.761 15 T HA 0.425 4.776 4.350 0.001 0.000 0.296 15 T C 0.388 175.060 174.700 -0.047 0.000 0.934 15 T CA 0.072 62.148 62.100 -0.040 0.000 1.091 15 T CB 1.156 69.999 68.868 -0.041 0.000 0.896 15 T HN 0.368 nan 8.240 nan 0.000 0.515 16 A N 5.158 127.959 122.820 -0.031 0.000 2.491 16 A HA 0.342 4.663 4.320 0.001 0.000 0.261 16 A C 0.615 178.190 177.584 -0.015 0.000 1.101 16 A CA -0.539 51.485 52.037 -0.021 0.000 0.772 16 A CB -0.260 18.721 19.000 -0.032 0.000 1.043 16 A HN 0.731 nan 8.150 nan 0.000 0.501 17 I N 2.907 123.492 120.570 0.025 0.000 2.618 17 I HA 0.106 4.277 4.170 0.001 0.000 0.284 17 I C 0.680 176.866 176.117 0.115 0.000 1.146 17 I CA 0.438 61.793 61.300 0.091 0.000 1.425 17 I CB -0.101 38.012 38.000 0.189 0.000 1.383 17 I HN 0.622 nan 8.210 nan 0.000 0.562 18 E N 8.198 128.459 120.200 0.101 0.000 2.259 18 E HA 0.386 4.737 4.350 0.001 0.000 0.257 18 E C -1.700 175.022 176.600 0.203 0.000 0.998 18 E CA -1.933 54.496 56.400 0.048 0.000 0.866 18 E CB 0.557 30.262 29.700 0.008 0.000 1.220 18 E HN 0.202 nan 8.360 nan 0.000 0.415 19 P HA -0.158 nan 4.420 nan 0.000 0.217 19 P C 1.166 178.554 177.300 0.147 0.000 1.150 19 P CA 1.479 64.717 63.100 0.230 0.000 0.832 19 P CB 0.302 32.091 31.700 0.148 0.000 0.787 20 Q N -0.554 119.310 119.800 0.106 0.000 2.378 20 Q HA -0.027 4.313 4.340 0.001 0.000 0.205 20 Q C -0.046 176.018 176.000 0.107 0.000 0.954 20 Q CA 0.961 56.817 55.803 0.089 0.000 0.901 20 Q CB -1.066 27.713 28.738 0.068 0.000 0.981 20 Q HN 0.200 nan 8.270 nan 0.000 0.483 21 D N 1.277 121.752 120.400 0.125 0.000 2.382 21 D HA 0.042 4.683 4.640 0.001 0.000 0.240 21 D C -0.745 175.659 176.300 0.172 0.000 1.146 21 D CA -0.164 53.930 54.000 0.156 0.000 0.897 21 D CB 0.285 41.178 40.800 0.155 0.000 1.197 21 D HN 0.272 nan 8.370 nan 0.000 0.432 22 W N 2.536 123.872 121.300 0.060 0.000 2.218 22 W HA 0.321 4.982 4.660 0.001 0.000 0.326 22 W C -0.298 176.229 176.519 0.013 0.000 1.276 22 W CA -0.422 56.935 57.345 0.022 0.000 1.210 22 W CB 0.267 29.728 29.460 0.001 0.000 1.143 22 W HN 0.266 nan 8.180 nan 0.000 0.563 23 M N 5.443 124.220 119.600 -1.371 0.000 2.465 23 M HA 0.492 4.972 4.480 0.001 0.000 0.284 23 M C -2.866 172.262 176.300 -1.954 0.000 1.212 23 M CA -2.306 52.078 55.300 -1.527 0.000 0.910 23 M CB 1.833 34.070 32.600 -0.604 0.000 1.725 23 M HN 0.094 nan 8.290 nan 0.000 0.477 24 P HA 0.087 nan 4.420 nan 0.000 0.266 24 P C -0.316 176.657 177.300 -0.546 0.000 1.195 24 P CA 0.291 62.827 63.100 -0.939 0.000 0.768 24 P CB 0.551 31.819 31.700 -0.720 0.000 0.838 25 D N 3.048 123.268 120.400 -0.299 0.000 2.123 25 D HA -0.209 4.431 4.640 0.001 0.000 0.196 25 D C 1.830 178.060 176.300 -0.115 0.000 0.992 25 D CA 1.992 55.884 54.000 -0.180 0.000 0.833 25 D CB -0.241 40.508 40.800 -0.085 0.000 0.954 25 D HN 0.346 nan 8.370 nan 0.000 0.455 26 A N -0.703 122.099 122.820 -0.030 0.000 1.902 26 A HA -0.195 4.126 4.320 0.001 0.000 0.217 26 A C 2.234 179.858 177.584 0.067 0.000 1.181 26 A CA 1.638 53.728 52.037 0.088 0.000 0.623 26 A CB -1.340 17.820 19.000 0.266 0.000 0.818 26 A HN 0.530 nan 8.150 nan 0.000 0.443 27 Y N 0.279 120.383 120.300 -0.328 0.000 2.128 27 Y HA -0.259 4.292 4.550 0.001 0.000 0.284 27 Y C 2.577 178.263 175.900 -0.357 0.000 1.154 27 Y CA 2.401 60.145 58.100 -0.593 0.000 1.149 27 Y CB -0.321 37.378 38.460 -1.268 0.000 0.976 27 Y HN 0.299 nan 8.280 nan 0.000 0.505 28 R N 0.464 120.820 120.500 -0.240 0.000 2.091 28 R HA -0.190 4.151 4.340 0.001 0.000 0.238 28 R C 2.248 178.396 176.300 -0.253 0.000 1.136 28 R CA 2.053 57.984 56.100 -0.281 0.000 0.959 28 R CB -0.192 29.973 30.300 -0.226 0.000 0.856 28 R HN 0.321 nan 8.270 nan 0.000 0.437 29 K N -0.960 119.341 120.400 -0.165 0.000 2.155 29 K HA -0.037 4.283 4.320 0.001 0.000 0.203 29 K C 1.985 178.518 176.600 -0.112 0.000 1.052 29 K CA 1.668 57.887 56.287 -0.114 0.000 0.948 29 K CB 0.081 32.544 32.500 -0.061 0.000 0.728 29 K HN 0.183 nan 8.250 nan 0.000 0.448 30 T N 1.721 116.211 114.554 -0.108 0.000 2.708 30 T HA -0.103 4.248 4.350 0.001 0.000 0.266 30 T C 1.750 176.342 174.700 -0.179 0.000 1.037 30 T CA 0.995 63.042 62.100 -0.088 0.000 1.146 30 T CB -0.102 68.773 68.868 0.013 0.000 0.865 30 T HN 0.111 nan 8.240 nan 0.000 0.435 31 L N 0.103 121.127 121.223 -0.332 0.000 2.093 31 L HA -0.005 4.335 4.340 0.001 0.000 0.208 31 L C 2.391 179.062 176.870 -0.332 0.000 1.085 31 L CA 1.046 55.645 54.840 -0.401 0.000 0.755 31 L CB -0.425 41.254 42.059 -0.633 0.000 0.904 31 L HN 0.280 nan 8.230 nan 0.000 0.435 32 I N -0.507 119.902 120.570 -0.268 0.000 2.226 32 I HA -0.341 3.829 4.170 0.001 0.000 0.245 32 I C 2.806 178.836 176.117 -0.146 0.000 1.100 32 I CA 1.294 62.482 61.300 -0.188 0.000 1.374 32 I CB -0.287 37.633 38.000 -0.133 0.000 1.057 32 I HN 0.239 nan 8.210 nan 0.000 0.413 33 R N 0.749 121.179 120.500 -0.118 0.000 2.066 33 R HA -0.248 4.092 4.340 0.001 0.000 0.232 33 R C 2.350 178.602 176.300 -0.080 0.000 1.131 33 R CA 1.911 57.969 56.100 -0.070 0.000 0.955 33 R CB -0.224 30.051 30.300 -0.041 0.000 0.851 33 R HN 0.374 nan 8.270 nan 0.000 0.432 34 Q N 0.487 120.222 119.800 -0.107 0.000 2.016 34 Q HA -0.129 4.211 4.340 0.001 0.000 0.200 34 Q C 2.074 177.998 176.000 -0.127 0.000 0.978 34 Q CA 2.038 57.795 55.803 -0.077 0.000 0.833 34 Q CB -0.123 28.591 28.738 -0.041 0.000 0.895 34 Q HN 0.469 nan 8.270 nan 0.000 0.427 35 I N 0.535 120.901 120.570 -0.340 0.000 2.208 35 I HA -0.216 3.954 4.170 0.001 0.000 0.245 35 I C 2.334 178.301 176.117 -0.250 0.000 1.097 35 I CA 1.129 62.181 61.300 -0.414 0.000 1.363 35 I CB -0.718 36.953 38.000 -0.548 0.000 1.051 35 I HN 0.432 nan 8.210 nan 0.000 0.413 36 G N 0.080 108.737 108.800 -0.238 0.000 2.418 36 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 36 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 36 G C 1.604 176.191 174.900 -0.522 0.000 1.158 36 G CA 0.388 45.286 45.100 -0.337 0.000 0.771 36 G HN 0.415 nan 8.290 nan 0.000 0.545 37 Q N -0.929 118.757 119.800 -0.189 0.000 2.172 37 Q HA -0.047 4.293 4.340 0.001 0.000 0.200 37 Q C 2.176 178.218 176.000 0.069 0.000 0.964 37 Q CA 0.951 56.754 55.803 -0.000 0.000 0.855 37 Q CB -0.192 28.588 28.738 0.070 0.000 0.918 37 Q HN 0.762 nan 8.270 nan 0.000 0.444 38 H N 0.101 119.140 119.070 -0.052 0.000 2.353 38 H HA -0.118 4.439 4.556 0.001 0.000 0.300 38 H C 2.020 177.315 175.328 -0.055 0.000 1.090 38 H CA 1.138 57.191 56.048 0.007 0.000 1.327 38 H CB 0.223 30.021 29.762 0.059 0.000 1.383 38 H HN 0.300 nan 8.280 nan 0.000 0.508 39 A N 0.359 123.117 122.820 -0.103 0.000 1.873 39 A HA -0.206 4.114 4.320 0.001 0.000 0.215 39 A C 1.955 179.458 177.584 -0.135 0.000 1.186 39 A CA 1.595 53.396 52.037 -0.394 0.000 0.616 39 A CB -0.678 17.610 19.000 -1.186 0.000 0.823 39 A HN 0.530 nan 8.150 nan 0.000 0.442 40 H N 0.430 119.522 119.070 0.037 0.000 2.390 40 H HA -0.091 4.466 4.556 0.001 0.000 0.298 40 H C 2.505 177.916 175.328 0.140 0.000 1.106 40 H CA 1.521 57.672 56.048 0.171 0.000 1.297 40 H CB -0.737 29.147 29.762 0.204 0.000 1.375 40 H HN 0.453 nan 8.280 nan 0.000 0.509 41 S N 0.619 116.509 115.700 0.317 0.000 2.368 41 S HA -0.110 4.360 4.470 0.001 0.000 0.225 41 S C 1.984 176.697 174.600 0.188 0.000 1.030 41 S CA 0.906 59.320 58.200 0.356 0.000 0.999 41 S CB 0.094 63.523 63.200 0.382 0.000 0.844 41 S HN 0.460 nan 8.310 nan 0.000 0.459 42 E N 1.031 121.330 120.200 0.164 0.000 2.110 42 E HA -0.076 4.274 4.350 0.001 0.000 0.193 42 E C 2.002 178.590 176.600 -0.020 0.000 0.988 42 E CA 0.796 57.246 56.400 0.083 0.000 0.804 42 E CB -0.307 29.466 29.700 0.122 0.000 0.745 42 E HN 0.521 nan 8.360 nan 0.000 0.458 43 I N 0.307 120.900 120.570 0.038 0.000 2.277 43 I HA -0.187 3.983 4.170 0.001 0.000 0.243 43 I C 2.400 178.460 176.117 -0.095 0.000 1.094 43 I CA 0.547 61.871 61.300 0.041 0.000 1.393 43 I CB -0.121 38.016 38.000 0.229 0.000 1.078 43 I HN -0.079 nan 8.210 nan 0.000 0.417 44 V N 1.064 120.872 119.914 -0.177 0.000 2.427 44 V HA -0.193 3.927 4.120 0.001 0.000 0.248 44 V C 2.561 178.359 176.094 -0.494 0.000 1.051 44 V CA 2.062 64.156 62.300 -0.342 0.000 1.048 44 V CB -1.324 30.147 31.823 -0.587 0.000 0.666 44 V HN 0.577 nan 8.190 nan 0.000 0.456 45 G N -0.660 107.600 108.800 -0.899 0.000 2.479 45 G HA2 -0.276 3.684 3.960 0.001 0.000 0.220 45 G HA3 -0.276 3.684 3.960 0.001 0.000 0.220 45 G C 1.549 176.085 174.900 -0.607 0.000 1.115 45 G CA 0.852 45.032 45.100 -1.535 0.000 0.757 45 G HN 0.459 nan 8.290 nan 0.000 0.560 46 M N -0.269 119.127 119.600 -0.340 0.000 2.279 46 M HA 0.044 4.524 4.480 0.001 0.000 0.264 46 M C 2.351 178.588 176.300 -0.104 0.000 1.062 46 M CA 0.905 56.106 55.300 -0.165 0.000 1.099 46 M CB -0.256 32.282 32.600 -0.103 0.000 1.394 46 M HN 0.210 nan 8.290 nan 0.000 0.426 47 L N -0.117 121.034 121.223 -0.120 0.000 2.023 47 L HA -0.097 4.243 4.340 0.001 0.000 0.205 47 L C -0.334 176.555 176.870 0.032 0.000 1.073 47 L CA 1.105 55.922 54.840 -0.038 0.000 0.745 47 L CB -2.154 39.878 42.059 -0.044 0.000 0.900 47 L HN 0.148 nan 8.230 nan 0.000 0.435 48 P HA -0.163 nan 4.420 nan 0.000 0.217 48 P C 1.166 178.576 177.300 0.182 0.000 1.150 48 P CA 1.454 64.655 63.100 0.167 0.000 0.832 48 P CB 0.141 31.988 31.700 0.244 0.000 0.787 49 E N -0.302 119.957 120.200 0.099 0.000 2.076 49 E HA -0.031 4.319 4.350 0.001 0.000 0.190 49 E C 2.361 179.052 176.600 0.153 0.000 0.979 49 E CA 1.108 57.571 56.400 0.106 0.000 0.807 49 E CB -0.851 28.866 29.700 0.028 0.000 0.761 49 E HN 0.209 nan 8.360 nan 0.000 0.454 50 G N 0.959 109.814 108.800 0.092 0.000 2.471 50 G HA2 -0.303 3.657 3.960 0.001 0.000 0.219 50 G HA3 -0.303 3.657 3.960 0.001 0.000 0.219 50 G C 1.281 176.242 174.900 0.101 0.000 1.125 50 G CA 0.577 45.727 45.100 0.084 0.000 0.775 50 G HN 0.246 nan 8.290 nan 0.000 0.548 51 N N -0.927 117.848 118.700 0.125 0.000 2.348 51 N HA -0.132 4.608 4.740 0.001 0.000 0.185 51 N C 1.284 176.770 175.510 -0.041 0.000 1.019 51 N CA 0.830 53.920 53.050 0.066 0.000 0.880 51 N CB -0.139 38.435 38.487 0.145 0.000 0.965 51 N HN 0.539 nan 8.380 nan 0.000 0.437 52 W N 0.120 121.488 121.300 0.113 0.000 3.008 52 W HA 0.419 5.078 4.660 -0.002 0.000 0.355 52 W C 1.664 178.284 176.519 0.170 0.000 1.095 52 W CA -0.603 56.846 57.345 0.174 0.000 1.738 52 W CB 0.122 29.743 29.460 0.269 0.000 1.091 52 W HN -0.058 nan 8.180 nan 0.000 0.574 53 I N 0.530 121.251 120.570 0.251 0.000 2.151 53 I HA -0.358 3.812 4.170 0.001 0.000 0.243 53 I C 2.563 178.745 176.117 0.107 0.000 1.080 53 I CA 2.241 63.647 61.300 0.177 0.000 1.339 53 I CB -0.724 37.340 38.000 0.107 0.000 1.039 53 I HN -0.030 nan 8.210 nan 0.000 0.409 54 T N -2.140 112.437 114.554 0.038 0.000 3.085 54 T HA -0.011 4.339 4.350 0.001 0.000 0.263 54 T C 1.738 176.425 174.700 -0.022 0.000 1.127 54 T CA 0.548 62.645 62.100 -0.005 0.000 1.103 54 T CB -0.154 68.690 68.868 -0.039 0.000 0.921 54 T HN 0.320 nan 8.240 nan 0.000 0.510 55 R N 0.381 120.879 120.500 -0.002 0.000 2.437 55 R HA 0.528 4.868 4.340 0.001 0.000 0.257 55 R C 0.784 177.166 176.300 0.137 0.000 0.927 55 R CA -0.029 56.072 56.100 0.002 0.000 1.078 55 R CB 0.433 30.583 30.300 -0.250 0.000 1.161 55 R HN 0.400 nan 8.270 nan 0.000 0.529 56 A N 2.619 125.517 122.820 0.130 0.000 2.565 56 A HA 0.061 4.381 4.320 0.001 0.000 0.237 56 A C -1.332 176.045 177.584 -0.345 0.000 1.053 56 A CA -0.807 51.130 52.037 -0.166 0.000 0.755 56 A CB 0.096 19.056 19.000 -0.066 0.000 0.980 56 A HN 0.052 nan 8.150 nan 0.000 0.506 57 P HA -0.035 nan 4.420 nan 0.000 0.220 57 P C 0.562 177.694 177.300 -0.281 0.000 1.148 57 P CA 1.839 64.666 63.100 -0.455 0.000 0.803 57 P CB -0.162 31.153 31.700 -0.642 0.000 0.782 58 T N -4.487 109.907 114.554 -0.268 0.000 2.896 58 T HA 0.425 4.776 4.350 0.001 0.000 0.297 58 T C 1.062 175.713 174.700 -0.082 0.000 1.108 58 T CA -0.868 61.151 62.100 -0.134 0.000 1.004 58 T CB 1.192 70.001 68.868 -0.098 0.000 1.159 58 T HN -0.212 nan 8.240 nan 0.000 0.499 59 L N 0.330 121.528 121.223 -0.041 0.000 2.083 59 L HA -0.051 4.289 4.340 0.001 0.000 0.209 59 L C 3.071 179.949 176.870 0.013 0.000 1.083 59 L CA 1.414 56.248 54.840 -0.010 0.000 0.752 59 L CB -0.595 41.462 42.059 -0.003 0.000 0.899 59 L HN 0.784 nan 8.230 nan 0.000 0.433 60 R N 0.252 120.760 120.500 0.013 0.000 2.080 60 R HA -0.172 4.169 4.340 0.001 0.000 0.236 60 R C 2.582 178.924 176.300 0.070 0.000 1.137 60 R CA 1.461 57.585 56.100 0.040 0.000 0.943 60 R CB -0.040 30.281 30.300 0.034 0.000 0.846 60 R HN 0.196 nan 8.270 nan 0.000 0.431 61 R N 0.774 121.311 120.500 0.061 0.000 2.092 61 R HA -0.094 4.247 4.340 0.001 0.000 0.231 61 R C 2.201 178.610 176.300 0.182 0.000 1.119 61 R CA 1.217 57.408 56.100 0.152 0.000 0.970 61 R CB -0.519 29.865 30.300 0.140 0.000 0.864 61 R HN 0.325 nan 8.270 nan 0.000 0.440 62 K N 0.557 121.009 120.400 0.087 0.000 2.032 62 K HA -0.103 4.218 4.320 0.001 0.000 0.209 62 K C 1.983 178.649 176.600 0.111 0.000 1.048 62 K CA 1.507 57.855 56.287 0.102 0.000 0.927 62 K CB -0.060 32.465 32.500 0.042 0.000 0.712 62 K HN 0.117 nan 8.250 nan 0.000 0.441 63 A N 1.284 124.159 122.820 0.092 0.000 1.877 63 A HA -0.158 4.163 4.320 0.001 0.000 0.216 63 A C 2.089 179.750 177.584 0.128 0.000 1.186 63 A CA 1.543 53.637 52.037 0.095 0.000 0.620 63 A CB -0.588 18.462 19.000 0.083 0.000 0.822 63 A HN 0.337 nan 8.150 nan 0.000 0.443 64 I N -0.924 119.738 120.570 0.152 0.000 2.208 64 I HA -0.239 3.931 4.170 0.001 0.000 0.245 64 I C 2.400 178.618 176.117 0.168 0.000 1.097 64 I CA 1.137 62.551 61.300 0.190 0.000 1.363 64 I CB -0.224 37.886 38.000 0.182 0.000 1.051 64 I HN 0.364 nan 8.210 nan 0.000 0.413 65 L N 0.372 121.695 121.223 0.166 0.000 2.093 65 L HA -0.160 4.181 4.340 0.001 0.000 0.208 65 L C 2.229 179.147 176.870 0.081 0.000 1.085 65 L CA 1.749 56.672 54.840 0.138 0.000 0.755 65 L CB -0.462 41.733 42.059 0.227 0.000 0.904 65 L HN 0.141 nan 8.230 nan 0.000 0.435 66 L N -1.043 120.232 121.223 0.086 0.000 2.056 66 L HA -0.170 4.170 4.340 0.001 0.000 0.207 66 L C 2.620 179.510 176.870 0.033 0.000 1.078 66 L CA 1.164 56.036 54.840 0.053 0.000 0.749 66 L CB -0.695 41.398 42.059 0.057 0.000 0.901 66 L HN 0.357 nan 8.230 nan 0.000 0.433 67 A N 0.049 122.911 122.820 0.070 0.000 1.883 67 A HA -0.305 4.016 4.320 0.001 0.000 0.217 67 A C 2.358 179.916 177.584 -0.042 0.000 1.186 67 A CA 2.263 54.356 52.037 0.094 0.000 0.624 67 A CB -0.511 18.636 19.000 0.245 0.000 0.822 67 A HN 0.363 nan 8.150 nan 0.000 0.444 68 K N -0.616 119.669 120.400 -0.193 0.000 2.057 68 K HA -0.061 4.259 4.320 0.001 0.000 0.206 68 K C 1.797 178.241 176.600 -0.261 0.000 1.050 68 K CA 1.448 57.418 56.287 -0.528 0.000 0.935 68 K CB -0.242 32.024 32.500 -0.389 0.000 0.715 68 K HN 0.200 nan 8.250 nan 0.000 0.439 69 V N 1.628 121.464 119.914 -0.130 0.000 2.427 69 V HA -0.248 3.873 4.120 0.001 0.000 0.248 69 V C 2.539 178.574 176.094 -0.098 0.000 1.051 69 V CA 2.088 64.333 62.300 -0.091 0.000 1.048 69 V CB -0.373 31.425 31.823 -0.040 0.000 0.666 69 V HN 0.526 nan 8.190 nan 0.000 0.456 70 Q N -0.215 119.534 119.800 -0.084 0.000 2.096 70 Q HA -0.289 4.051 4.340 0.001 0.000 0.204 70 Q C 1.824 177.737 176.000 -0.145 0.000 0.982 70 Q CA 2.423 58.176 55.803 -0.083 0.000 0.850 70 Q CB -0.194 28.519 28.738 -0.041 0.000 0.901 70 Q HN 0.617 nan 8.270 nan 0.000 0.422 71 D N 0.202 120.493 120.400 -0.182 0.000 2.144 71 D HA -0.132 4.509 4.640 0.001 0.000 0.199 71 D C 1.576 177.554 176.300 -0.536 0.000 0.984 71 D CA 1.275 55.069 54.000 -0.343 0.000 0.834 71 D CB 0.036 40.718 40.800 -0.196 0.000 0.955 71 D HN 0.407 nan 8.370 nan 0.000 0.465 72 E N 0.122 120.166 120.200 -0.261 0.000 2.077 72 E HA -0.125 4.225 4.350 0.001 0.000 0.193 72 E C 2.082 178.620 176.600 -0.105 0.000 0.989 72 E CA 0.986 57.313 56.400 -0.122 0.000 0.800 72 E CB -0.067 29.590 29.700 -0.072 0.000 0.746 72 E HN 0.222 nan 8.360 nan 0.000 0.452 73 A N 1.005 123.753 122.820 -0.120 0.000 1.933 73 A HA -0.121 4.200 4.320 0.001 0.000 0.218 73 A C 2.397 179.902 177.584 -0.132 0.000 1.175 73 A CA 1.750 53.735 52.037 -0.086 0.000 0.628 73 A CB -1.115 17.838 19.000 -0.078 0.000 0.814 73 A HN 0.374 nan 8.150 nan 0.000 0.444 74 G N -1.186 107.472 108.800 -0.236 0.000 2.402 74 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 74 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 74 G C 1.378 176.034 174.900 -0.407 0.000 1.162 74 G CA 1.129 46.011 45.100 -0.363 0.000 0.777 74 G HN 0.796 nan 8.290 nan 0.000 0.539 75 H N -0.099 118.881 119.070 -0.149 0.000 2.428 75 H HA 0.052 4.608 4.556 0.001 0.000 0.296 75 H C 2.878 178.190 175.328 -0.028 0.000 1.062 75 H CA 0.131 56.180 56.048 0.001 0.000 1.350 75 H CB 0.113 29.938 29.762 0.104 0.000 1.403 75 H HN 0.401 nan 8.280 nan 0.000 0.533 76 G N 1.098 109.934 108.800 0.060 0.000 2.446 76 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 76 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 76 G C 1.618 176.533 174.900 0.024 0.000 1.168 76 G CA 0.731 45.832 45.100 0.001 0.000 0.771 76 G HN 0.231 nan 8.290 nan 0.000 0.551 77 L N -0.877 120.360 121.223 0.023 0.000 2.046 77 L HA -0.093 4.248 4.340 0.001 0.000 0.208 77 L C 2.749 179.664 176.870 0.075 0.000 1.077 77 L CA 0.918 55.787 54.840 0.048 0.000 0.747 77 L CB -0.509 41.492 42.059 -0.098 0.000 0.896 77 L HN 0.161 nan 8.230 nan 0.000 0.432 78 Y N -0.002 120.351 120.300 0.089 0.000 2.165 78 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 78 Y C 2.404 178.319 175.900 0.025 0.000 1.155 78 Y CA 1.006 59.143 58.100 0.061 0.000 1.164 78 Y CB -0.764 37.733 38.460 0.061 0.000 0.978 78 Y HN 0.081 nan 8.280 nan 0.000 0.513 79 L N -2.133 119.159 121.223 0.116 0.000 2.156 79 L HA -0.202 4.138 4.340 0.001 0.000 0.208 79 L C 2.033 178.852 176.870 -0.085 0.000 1.095 79 L CA 0.935 55.751 54.840 -0.041 0.000 0.770 79 L CB -0.642 41.309 42.059 -0.181 0.000 0.914 79 L HN 0.159 nan 8.230 nan 0.000 0.439 80 Y N -0.143 120.182 120.300 0.042 0.000 2.200 80 Y HA -0.193 4.357 4.550 0.001 0.000 0.290 80 Y C 2.950 178.870 175.900 0.034 0.000 1.137 80 Y CA 1.128 59.240 58.100 0.020 0.000 1.163 80 Y CB -0.740 37.728 38.460 0.014 0.000 0.988 80 Y HN 0.074 nan 8.280 nan 0.000 0.518 81 S N -0.129 115.696 115.700 0.208 0.000 2.353 81 S HA -0.279 4.191 4.470 0.001 0.000 0.222 81 S C 2.365 177.040 174.600 0.124 0.000 1.035 81 S CA 1.328 59.619 58.200 0.152 0.000 1.025 81 S CB -0.764 62.534 63.200 0.164 0.000 0.902 81 S HN 0.526 nan 8.310 nan 0.000 0.440 82 A N 1.200 124.090 122.820 0.117 0.000 1.972 82 A HA 0.102 4.422 4.320 0.001 0.000 0.219 82 A C 2.294 179.940 177.584 0.103 0.000 1.169 82 A CA 1.723 53.825 52.037 0.109 0.000 0.635 82 A CB -0.926 18.138 19.000 0.105 0.000 0.810 82 A HN 0.526 nan 8.150 nan 0.000 0.446 83 A N -0.159 122.694 122.820 0.055 0.000 1.898 83 A HA -0.141 4.179 4.320 0.001 0.000 0.216 83 A C 1.876 179.487 177.584 0.046 0.000 1.181 83 A CA 1.520 53.568 52.037 0.017 0.000 0.620 83 A CB -0.469 18.545 19.000 0.023 0.000 0.819 83 A HN 0.614 nan 8.150 nan 0.000 0.442 84 E N -0.377 119.871 120.200 0.080 0.000 2.268 84 E HA -0.115 4.236 4.350 0.001 0.000 0.195 84 E C 1.868 178.508 176.600 0.067 0.000 0.995 84 E CA 1.252 57.692 56.400 0.067 0.000 0.836 84 E CB -0.297 29.447 29.700 0.072 0.000 0.763 84 E HN 0.832 nan 8.360 nan 0.000 0.491 85 T N -1.282 113.331 114.554 0.098 0.000 3.155 85 T HA -0.034 4.316 4.350 0.001 0.000 0.264 85 T C 1.456 176.235 174.700 0.131 0.000 1.160 85 T CA 0.528 62.702 62.100 0.124 0.000 1.075 85 T CB -0.084 68.882 68.868 0.164 0.000 0.921 85 T HN 0.077 nan 8.240 nan 0.000 0.533 86 L N -0.291 120.968 121.223 0.061 0.000 2.693 86 L HA 0.504 4.844 4.340 0.001 0.000 0.235 86 L C 1.991 178.841 176.870 -0.033 0.000 1.127 86 L CA 0.300 55.124 54.840 -0.027 0.000 0.914 86 L CB 0.271 42.237 42.059 -0.153 0.000 1.193 86 L HN 0.516 nan 8.230 nan 0.000 0.502 87 G N -0.264 108.536 108.800 -0.001 0.000 2.218 87 G HA2 -0.271 3.690 3.960 0.001 0.000 0.216 87 G HA3 -0.271 3.690 3.960 0.001 0.000 0.216 87 G C 0.449 175.349 174.900 -0.001 0.000 0.994 87 G CA -0.106 44.992 45.100 -0.002 0.000 0.637 87 G HN 0.364 nan 8.290 nan 0.000 0.505 88 C N 0.689 119.988 119.300 -0.003 0.000 2.580 88 C HA 0.915 5.375 4.460 0.001 0.000 0.371 88 C C 0.987 175.989 174.990 0.021 0.000 1.308 88 C CA -0.131 58.891 59.018 0.006 0.000 2.428 88 C CB 0.903 28.646 27.740 0.004 0.000 2.529 88 C HN 1.882 nan 8.230 nan 0.000 0.657 89 A N 1.818 124.650 122.820 0.021 0.000 2.330 89 A HA 0.651 4.971 4.320 0.001 0.000 0.327 89 A C 1.212 178.803 177.584 0.011 0.000 1.155 89 A CA -0.717 51.330 52.037 0.017 0.000 0.803 89 A CB 0.619 19.626 19.000 0.012 0.000 1.208 89 A HN 1.078 nan 8.150 nan 0.000 0.477 90 R N 1.734 122.223 120.500 -0.018 0.000 2.096 90 R HA -0.142 4.198 4.340 0.001 0.000 0.235 90 R C 0.904 177.114 176.300 -0.151 0.000 1.127 90 R CA 1.764 57.803 56.100 -0.103 0.000 0.968 90 R CB -0.217 29.947 30.300 -0.227 0.000 0.861 90 R HN 0.699 nan 8.270 nan 0.000 0.440 91 E N 1.036 121.168 120.200 -0.113 0.000 2.274 91 E HA -0.194 4.157 4.350 0.001 0.000 0.194 91 E C 1.069 177.634 176.600 -0.058 0.000 0.996 91 E CA 1.058 57.389 56.400 -0.115 0.000 0.840 91 E CB -0.313 29.373 29.700 -0.022 0.000 0.772 91 E HN 0.482 nan 8.360 nan 0.000 0.491 92 D N 1.933 122.324 120.400 -0.015 0.000 2.110 92 D HA -0.087 4.553 4.640 0.001 0.000 0.202 92 D C 2.280 178.591 176.300 0.018 0.000 0.975 92 D CA 1.397 55.398 54.000 0.001 0.000 0.839 92 D CB 0.056 40.863 40.800 0.012 0.000 0.996 92 D HN 0.381 nan 8.370 nan 0.000 0.464 93 I N -1.446 119.168 120.570 0.073 0.000 2.546 93 I HA -0.157 4.013 4.170 0.001 0.000 0.255 93 I C 2.468 178.708 176.117 0.204 0.000 1.163 93 I CA 0.701 62.100 61.300 0.164 0.000 1.457 93 I CB -0.743 37.395 38.000 0.231 0.000 1.092 93 I HN -0.086 nan 8.210 nan 0.000 0.434 94 Y N 2.080 122.371 120.300 -0.014 0.000 2.128 94 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 94 Y C 2.791 178.496 175.900 -0.326 0.000 1.154 94 Y CA 2.277 60.257 58.100 -0.199 0.000 1.149 94 Y CB -0.360 37.853 38.460 -0.413 0.000 0.976 94 Y HN 0.233 nan 8.280 nan 0.000 0.505 95 Q N 0.531 120.185 119.800 -0.244 0.000 2.170 95 Q HA -0.170 4.170 4.340 0.001 0.000 0.203 95 Q C 2.022 177.888 176.000 -0.224 0.000 0.976 95 Q CA 1.890 57.526 55.803 -0.277 0.000 0.858 95 Q CB -0.119 28.527 28.738 -0.154 0.000 0.907 95 Q HN 0.411 nan 8.270 nan 0.000 0.433 96 K N -0.675 119.636 120.400 -0.148 0.000 2.148 96 K HA -0.088 4.232 4.320 0.001 0.000 0.204 96 K C 1.971 178.470 176.600 -0.168 0.000 1.050 96 K CA 1.225 57.450 56.287 -0.103 0.000 0.942 96 K CB -0.168 32.322 32.500 -0.015 0.000 0.724 96 K HN 0.305 nan 8.250 nan 0.000 0.446 97 M N 0.950 120.349 119.600 -0.334 0.000 2.132 97 M HA -0.144 4.336 4.480 0.001 0.000 0.263 97 M C 1.764 177.846 176.300 -0.364 0.000 1.065 97 M CA 1.694 56.708 55.300 -0.477 0.000 1.122 97 M CB -0.195 31.742 32.600 -1.105 0.000 1.365 97 M HN 0.139 nan 8.290 nan 0.000 0.411 98 L N -0.207 120.745 121.223 -0.451 0.000 2.131 98 L HA -0.213 4.128 4.340 0.001 0.000 0.210 98 L C 1.778 178.543 176.870 -0.174 0.000 1.092 98 L CA 0.930 55.576 54.840 -0.324 0.000 0.759 98 L CB -0.878 40.959 42.059 -0.371 0.000 0.903 98 L HN 0.232 nan 8.230 nan 0.000 0.435 99 D N -0.200 120.108 120.400 -0.152 0.000 2.277 99 D HA 0.006 4.646 4.640 0.001 0.000 0.208 99 D C 1.800 178.058 176.300 -0.070 0.000 0.962 99 D CA 1.254 55.200 54.000 -0.090 0.000 0.865 99 D CB 0.411 41.166 40.800 -0.075 0.000 0.939 99 D HN 0.389 nan 8.370 nan 0.000 0.510 100 G N 0.689 109.442 108.800 -0.078 0.000 2.194 100 G HA2 -0.340 3.620 3.960 0.001 0.000 0.236 100 G HA3 -0.340 3.620 3.960 0.001 0.000 0.236 100 G C 1.278 176.144 174.900 -0.056 0.000 0.987 100 G CA 0.245 45.309 45.100 -0.059 0.000 0.635 100 G HN 0.296 nan 8.290 nan 0.000 0.520 101 R N -0.692 119.776 120.500 -0.052 0.000 2.148 101 R HA 0.253 4.593 4.340 0.001 0.000 0.227 101 R C 1.273 177.564 176.300 -0.016 0.000 1.103 101 R CA 0.986 57.065 56.100 -0.034 0.000 0.983 101 R CB -0.030 30.252 30.300 -0.029 0.000 0.874 101 R HN 0.455 nan 8.270 nan 0.000 0.451 102 M N -0.251 119.343 119.600 -0.010 0.000 2.602 102 M HA 0.295 4.775 4.480 0.001 0.000 0.312 102 M C -0.646 175.679 176.300 0.043 0.000 1.181 102 M CA -0.589 54.742 55.300 0.051 0.000 0.910 102 M CB 2.718 35.419 32.600 0.169 0.000 1.723 102 M HN -0.236 nan 8.290 nan 0.000 0.459 103 K N 0.504 120.940 120.400 0.060 0.000 2.288 103 K HA 0.721 5.042 4.320 0.001 0.000 0.234 103 K C -1.548 175.128 176.600 0.127 0.000 1.037 103 K CA -0.489 55.771 56.287 -0.046 0.000 0.914 103 K CB 1.649 34.056 32.500 -0.154 0.000 1.197 103 K HN 0.552 nan 8.250 nan 0.000 0.471 104 Y N -3.182 117.169 120.300 0.085 0.000 2.655 104 Y HA 0.445 4.995 4.550 0.001 0.000 0.336 104 Y C -0.343 175.614 175.900 0.095 0.000 1.154 104 Y CA -1.493 56.690 58.100 0.138 0.000 1.055 104 Y CB 0.877 39.451 38.460 0.190 0.000 1.295 104 Y HN 0.417 nan 8.280 nan 0.000 0.465 105 S N 0.952 116.830 115.700 0.298 0.000 2.575 105 S HA 0.018 4.488 4.470 0.001 0.000 0.295 105 S C 1.238 175.862 174.600 0.040 0.000 1.267 105 S CA 0.343 58.582 58.200 0.065 0.000 1.074 105 S CB -0.022 63.127 63.200 -0.085 0.000 0.829 105 S HN 0.957 nan 8.310 nan 0.000 0.497 106 S N 5.060 120.734 115.700 -0.045 0.000 2.442 106 S HA -0.150 4.320 4.470 0.001 0.000 0.236 106 S C 1.678 176.344 174.600 0.110 0.000 1.007 106 S CA 0.939 59.130 58.200 -0.014 0.000 0.965 106 S CB -0.480 62.729 63.200 0.015 0.000 0.773 106 S HN 0.760 nan 8.310 nan 0.000 0.504 107 I N 1.062 121.592 120.570 -0.066 0.000 2.454 107 I HA -0.011 4.160 4.170 0.001 0.000 0.254 107 I C 1.034 177.236 176.117 0.142 0.000 1.156 107 I CA 0.799 62.063 61.300 -0.061 0.000 1.433 107 I CB -0.556 37.197 38.000 -0.412 0.000 1.082 107 I HN 0.207 nan 8.210 nan 0.000 0.432 108 F N 0.296 120.432 119.950 0.309 0.000 2.811 108 F HA 0.110 4.637 4.527 0.000 0.000 0.301 108 F C 1.767 177.721 175.800 0.257 0.000 1.151 108 F CA 0.190 58.351 58.000 0.269 0.000 1.412 108 F CB -1.089 38.024 39.000 0.188 0.000 1.113 108 F HN 0.156 nan 8.300 nan 0.000 0.579 109 N N -0.733 118.186 118.700 0.365 0.000 2.322 109 N HA -0.032 4.709 4.740 0.001 0.000 0.194 109 N C -0.492 174.950 175.510 -0.112 0.000 1.126 109 N CA 0.286 53.400 53.050 0.106 0.000 0.845 109 N CB 0.068 38.524 38.487 -0.051 0.000 0.976 109 N HN 0.233 nan 8.380 nan 0.000 0.475 110 Y N 1.216 121.604 120.300 0.146 0.000 2.387 110 Y HA 0.383 4.934 4.550 0.000 0.000 0.330 110 Y C -1.863 174.143 175.900 0.176 0.000 1.133 110 Y CA -2.172 55.972 58.100 0.073 0.000 1.152 110 Y CB 1.209 39.611 38.460 -0.096 0.000 1.215 110 Y HN -0.042 nan 8.280 nan 0.000 0.466 111 P HA 0.136 nan 4.420 nan 0.000 0.286 111 P C -0.776 176.754 177.300 0.384 0.000 1.261 111 P CA -0.657 62.606 63.100 0.273 0.000 0.821 111 P CB 1.193 33.002 31.700 0.182 0.000 1.013 112 T N -0.033 114.761 114.554 0.400 0.000 2.891 112 T HA 0.351 4.702 4.350 0.001 0.000 0.315 112 T C 0.985 175.987 174.700 0.503 0.000 1.054 112 T CA -0.591 61.764 62.100 0.426 0.000 0.958 112 T CB -0.616 68.495 68.868 0.404 0.000 1.008 112 T HN 0.222 nan 8.240 nan 0.000 0.521 113 L N 2.080 123.528 121.223 0.374 0.000 2.567 113 L HA 0.274 4.615 4.340 0.001 0.000 0.225 113 L C 1.240 178.337 176.870 0.379 0.000 1.119 113 L CA -0.268 54.789 54.840 0.362 0.000 0.871 113 L CB -0.247 41.957 42.059 0.241 0.000 1.036 113 L HN 0.832 nan 8.230 nan 0.000 0.459 114 S N -2.890 112.916 115.700 0.177 0.000 2.625 114 S HA 0.100 4.571 4.470 0.001 0.000 0.271 114 S C -0.013 174.103 174.600 -0.807 0.000 1.161 114 S CA -0.912 57.250 58.200 -0.062 0.000 0.820 114 S CB 0.603 63.817 63.200 0.023 0.000 1.137 114 S HN 0.264 nan 8.310 nan 0.000 0.470 115 W N 1.212 121.856 121.300 -1.093 0.000 2.374 115 W HA -0.069 4.592 4.660 0.001 0.000 0.288 115 W C 1.778 177.977 176.519 -0.533 0.000 1.218 115 W CA 1.628 58.352 57.345 -1.034 0.000 1.245 115 W CB -0.638 28.509 29.460 -0.522 0.000 1.126 115 W HN 0.908 nan 8.180 nan 0.000 0.545 116 A N 1.039 123.594 122.820 -0.442 0.000 1.972 116 A HA -0.249 4.072 4.320 0.001 0.000 0.219 116 A C 1.514 178.836 177.584 -0.436 0.000 1.169 116 A CA 2.137 53.933 52.037 -0.401 0.000 0.635 116 A CB -1.014 17.901 19.000 -0.141 0.000 0.810 116 A HN 0.266 nan 8.150 nan 0.000 0.446 117 D N 0.260 120.429 120.400 -0.384 0.000 2.158 117 D HA -0.167 4.473 4.640 0.001 0.000 0.197 117 D C 1.755 177.723 176.300 -0.554 0.000 0.995 117 D CA 1.137 54.914 54.000 -0.372 0.000 0.846 117 D CB -0.242 40.480 40.800 -0.129 0.000 0.941 117 D HN 0.389 nan 8.370 nan 0.000 0.456 118 I N 0.670 120.827 120.570 -0.689 0.000 2.202 118 I HA -0.112 4.059 4.170 0.001 0.000 0.242 118 I C 2.573 178.335 176.117 -0.592 0.000 1.091 118 I CA 1.315 62.221 61.300 -0.657 0.000 1.368 118 I CB -1.626 35.845 38.000 -0.881 0.000 1.058 118 I HN 0.027 nan 8.210 nan 0.000 0.410 119 G N 0.848 109.208 108.800 -0.733 0.000 2.446 119 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 119 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 119 G C 1.870 176.676 174.900 -0.157 0.000 1.168 119 G CA 1.060 45.906 45.100 -0.424 0.000 0.771 119 G HN 0.271 nan 8.290 nan 0.000 0.551 120 V N 0.869 120.671 119.914 -0.187 0.000 2.358 120 V HA -0.119 4.001 4.120 0.001 0.000 0.246 120 V C 2.783 178.745 176.094 -0.220 0.000 1.047 120 V CA 1.464 63.730 62.300 -0.056 0.000 1.035 120 V CB -0.332 31.421 31.823 -0.117 0.000 0.658 120 V HN 0.386 nan 8.190 nan 0.000 0.452 121 I N 0.667 120.987 120.570 -0.417 0.000 2.163 121 I HA -0.216 3.955 4.170 0.001 0.000 0.243 121 I C 2.590 178.637 176.117 -0.117 0.000 1.085 121 I CA 1.890 62.995 61.300 -0.327 0.000 1.347 121 I CB -0.862 36.963 38.000 -0.292 0.000 1.044 121 I HN 0.402 nan 8.210 nan 0.000 0.408 122 G N -0.235 108.520 108.800 -0.074 0.000 2.442 122 G HA2 -0.311 3.649 3.960 0.001 0.000 0.219 122 G HA3 -0.311 3.649 3.960 0.001 0.000 0.219 122 G C 1.300 176.293 174.900 0.155 0.000 1.141 122 G CA 0.867 45.988 45.100 0.034 0.000 0.763 122 G HN 0.539 nan 8.290 nan 0.000 0.554 123 W N 0.536 121.824 121.300 -0.020 0.000 2.560 123 W HA 0.305 4.966 4.660 0.001 0.000 0.303 123 W C 2.170 178.744 176.519 0.092 0.000 1.151 123 W CA 0.573 57.961 57.345 0.070 0.000 1.426 123 W CB -0.631 28.906 29.460 0.127 0.000 1.135 123 W HN 0.045 nan 8.180 nan 0.000 0.522 124 L N 0.346 121.323 121.223 -0.410 0.000 2.007 124 L HA -0.159 4.182 4.340 0.001 0.000 0.205 124 L C 2.300 179.046 176.870 -0.206 0.000 1.073 124 L CA 1.469 56.001 54.840 -0.513 0.000 0.744 124 L CB -1.315 40.445 42.059 -0.499 0.000 0.898 124 L HN -0.151 nan 8.230 nan 0.000 0.435 125 V N -0.016 119.772 119.914 -0.210 0.000 2.343 125 V HA -0.273 3.848 4.120 0.001 0.000 0.247 125 V C 1.880 177.878 176.094 -0.161 0.000 1.051 125 V CA 1.889 64.053 62.300 -0.227 0.000 1.036 125 V CB -0.536 31.174 31.823 -0.189 0.000 0.654 125 V HN 0.419 nan 8.190 nan 0.000 0.451 126 D N 0.475 120.846 120.400 -0.048 0.000 2.234 126 D HA -0.018 4.622 4.640 0.001 0.000 0.205 126 D C 2.192 178.516 176.300 0.040 0.000 0.962 126 D CA 1.171 55.186 54.000 0.024 0.000 0.855 126 D CB -0.469 40.388 40.800 0.095 0.000 0.951 126 D HN 0.422 nan 8.370 nan 0.000 0.500 127 G N 0.753 109.589 108.800 0.061 0.000 2.418 127 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 127 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 127 G C 1.666 176.676 174.900 0.183 0.000 1.158 127 G CA 1.022 46.220 45.100 0.164 0.000 0.771 127 G HN 0.376 nan 8.290 nan 0.000 0.545 128 A N 1.017 123.789 122.820 -0.080 0.000 1.898 128 A HA 0.375 4.695 4.320 0.001 0.000 0.216 128 A C 2.791 180.175 177.584 -0.333 0.000 1.181 128 A CA 2.036 53.790 52.037 -0.471 0.000 0.620 128 A CB -0.685 17.646 19.000 -1.114 0.000 0.819 128 A HN 0.727 nan 8.150 nan 0.000 0.442 129 A N -0.064 122.606 122.820 -0.250 0.000 1.930 129 A HA 0.138 4.459 4.320 0.001 0.000 0.217 129 A C 2.379 179.947 177.584 -0.027 0.000 1.175 129 A CA 2.155 54.097 52.037 -0.157 0.000 0.627 129 A CB -1.181 17.776 19.000 -0.071 0.000 0.815 129 A HN 1.165 nan 8.150 nan 0.000 0.443 130 I N -1.082 119.504 120.570 0.027 0.000 2.286 130 I HA -0.073 4.097 4.170 0.001 0.000 0.248 130 I C 2.532 178.688 176.117 0.065 0.000 1.115 130 I CA 2.197 63.534 61.300 0.062 0.000 1.392 130 I CB -1.561 36.488 38.000 0.082 0.000 1.065 130 I HN 0.213 nan 8.210 nan 0.000 0.418 131 V N 0.898 120.873 119.914 0.101 0.000 2.295 131 V HA -0.318 3.802 4.120 0.001 0.000 0.246 131 V C 2.476 178.633 176.094 0.105 0.000 1.049 131 V CA 2.488 64.859 62.300 0.117 0.000 1.024 131 V CB -1.001 30.959 31.823 0.229 0.000 0.648 131 V HN 0.840 nan 8.190 nan 0.000 0.447 132 N N -0.351 118.421 118.700 0.121 0.000 2.166 132 N HA -0.209 4.531 4.740 0.001 0.000 0.186 132 N C 1.943 177.495 175.510 0.070 0.000 1.019 132 N CA 1.662 54.768 53.050 0.093 0.000 0.856 132 N CB 0.088 38.550 38.487 -0.043 0.000 0.993 132 N HN 0.612 nan 8.380 nan 0.000 0.426 133 Q N -0.118 119.716 119.800 0.056 0.000 2.123 133 Q HA 0.017 4.358 4.340 0.001 0.000 0.196 133 Q C 2.233 178.245 176.000 0.020 0.000 0.958 133 Q CA 0.667 56.502 55.803 0.055 0.000 0.841 133 Q CB 0.194 28.975 28.738 0.072 0.000 0.915 133 Q HN 0.131 nan 8.270 nan 0.000 0.455 134 V N 1.223 121.153 119.914 0.026 0.000 2.392 134 V HA -0.303 3.818 4.120 0.001 0.000 0.249 134 V C 2.205 178.325 176.094 0.043 0.000 1.059 134 V CA 1.899 64.211 62.300 0.019 0.000 1.051 134 V CB -0.879 30.951 31.823 0.012 0.000 0.658 134 V HN 0.406 nan 8.190 nan 0.000 0.455 135 A N -0.743 122.113 122.820 0.061 0.000 2.015 135 A HA -0.039 4.282 4.320 0.001 0.000 0.219 135 A C 2.041 179.741 177.584 0.192 0.000 1.163 135 A CA 1.268 53.408 52.037 0.172 0.000 0.646 135 A CB -0.372 18.728 19.000 0.167 0.000 0.806 135 A HN 0.541 nan 8.150 nan 0.000 0.448 136 L N -1.048 120.218 121.223 0.072 0.000 2.592 136 L HA -0.020 4.320 4.340 0.001 0.000 0.227 136 L C 1.668 178.482 176.870 -0.094 0.000 1.127 136 L CA -0.240 54.587 54.840 -0.021 0.000 0.884 136 L CB -0.199 41.788 42.059 -0.120 0.000 1.065 136 L HN 0.407 nan 8.230 nan 0.000 0.457 137 C N -0.009 119.269 119.300 -0.037 0.000 2.437 137 C HA -0.053 4.408 4.460 0.001 0.000 0.283 137 C C 2.107 177.081 174.990 -0.027 0.000 1.424 137 C CA 0.554 59.540 59.018 -0.053 0.000 1.782 137 C CB -0.924 26.803 27.740 -0.022 0.000 1.833 137 C HN 0.408 nan 8.230 nan 0.000 0.532 138 R N 0.031 120.538 120.500 0.012 0.000 2.696 138 R HA 0.104 4.445 4.340 0.001 0.000 0.355 138 R C 0.474 176.791 176.300 0.028 0.000 1.138 138 R CA -0.034 56.077 56.100 0.019 0.000 1.059 138 R CB 0.126 30.447 30.300 0.034 0.000 1.380 138 R HN 0.346 nan 8.270 nan 0.000 0.578 139 T N 0.393 114.961 114.554 0.023 0.000 2.900 139 T HA -0.012 4.338 4.350 0.001 0.000 0.307 139 T C 1.628 176.399 174.700 0.118 0.000 1.065 139 T CA 0.173 62.321 62.100 0.082 0.000 1.105 139 T CB 1.006 69.924 68.868 0.084 0.000 0.979 139 T HN 0.391 nan 8.240 nan 0.000 0.544 140 S N 3.209 119.018 115.700 0.182 0.000 2.428 140 S HA -0.049 4.422 4.470 0.001 0.000 0.230 140 S C 0.654 175.400 174.600 0.244 0.000 1.014 140 S CA 0.172 58.480 58.200 0.180 0.000 0.957 140 S CB -0.400 62.921 63.200 0.201 0.000 0.784 140 S HN 0.730 nan 8.310 nan 0.000 0.499 141 Y N 3.511 123.908 120.300 0.162 0.000 2.486 141 Y HA 0.562 5.112 4.550 0.001 0.000 0.348 141 Y C 1.437 177.407 175.900 0.116 0.000 1.000 141 Y CA -1.090 57.100 58.100 0.150 0.000 1.253 141 Y CB 0.278 38.825 38.460 0.145 0.000 1.140 141 Y HN 0.112 nan 8.280 nan 0.000 0.526 142 G N 6.492 115.141 108.800 -0.253 0.000 2.529 142 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 142 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 142 G C -0.789 173.940 174.900 -0.285 0.000 1.177 142 G CA 0.822 45.776 45.100 -0.243 0.000 0.773 142 G HN 0.586 nan 8.290 nan 0.000 0.573 143 P HA -0.105 nan 4.420 nan 0.000 0.218 143 P C 1.356 178.630 177.300 -0.044 0.000 1.149 143 P CA 0.731 63.666 63.100 -0.274 0.000 0.817 143 P CB -0.054 31.450 31.700 -0.327 0.000 0.785 144 Y N 0.882 121.107 120.300 -0.126 0.000 2.184 144 Y HA -0.013 4.537 4.550 0.001 0.000 0.290 144 Y C 2.413 178.293 175.900 -0.035 0.000 1.129 144 Y CA 0.893 58.996 58.100 0.005 0.000 1.144 144 Y CB -1.218 37.332 38.460 0.150 0.000 0.995 144 Y HN -0.132 nan 8.280 nan 0.000 0.513 145 A N 0.512 123.306 122.820 -0.042 0.000 1.902 145 A HA -0.195 4.125 4.320 0.001 0.000 0.217 145 A C 2.395 179.906 177.584 -0.121 0.000 1.181 145 A CA 1.802 53.762 52.037 -0.130 0.000 0.623 145 A CB -0.600 18.362 19.000 -0.065 0.000 0.818 145 A HN 0.487 nan 8.150 nan 0.000 0.443 146 R N -0.664 119.777 120.500 -0.099 0.000 2.092 146 R HA -0.050 4.290 4.340 0.001 0.000 0.231 146 R C 2.503 178.725 176.300 -0.129 0.000 1.119 146 R CA 1.095 57.131 56.100 -0.106 0.000 0.970 146 R CB -0.457 29.780 30.300 -0.105 0.000 0.864 146 R HN 0.520 nan 8.270 nan 0.000 0.440 147 A N 1.170 123.921 122.820 -0.114 0.000 1.908 147 A HA -0.182 4.139 4.320 0.001 0.000 0.218 147 A C 2.143 179.632 177.584 -0.159 0.000 1.181 147 A CA 1.331 53.291 52.037 -0.128 0.000 0.627 147 A CB -0.322 18.666 19.000 -0.018 0.000 0.818 147 A HN 0.109 nan 8.150 nan 0.000 0.445 148 M N -0.411 119.076 119.600 -0.188 0.000 2.108 148 M HA -0.118 4.362 4.480 0.001 0.000 0.261 148 M C 2.255 178.475 176.300 -0.134 0.000 1.066 148 M CA 1.328 56.510 55.300 -0.197 0.000 1.107 148 M CB -1.427 31.013 32.600 -0.265 0.000 1.356 148 M HN 0.257 nan 8.290 nan 0.000 0.406 149 V N 0.410 120.253 119.914 -0.117 0.000 2.255 149 V HA -0.305 3.815 4.120 0.001 0.000 0.247 149 V C 2.430 178.470 176.094 -0.091 0.000 1.051 149 V CA 1.779 64.027 62.300 -0.086 0.000 1.018 149 V CB -0.771 31.007 31.823 -0.075 0.000 0.641 149 V HN 0.458 nan 8.190 nan 0.000 0.445 150 K N -0.384 119.940 120.400 -0.126 0.000 2.044 150 K HA -0.186 4.134 4.320 0.001 0.000 0.210 150 K C 2.063 178.593 176.600 -0.117 0.000 1.049 150 K CA 1.962 58.167 56.287 -0.137 0.000 0.927 150 K CB -0.398 31.955 32.500 -0.245 0.000 0.713 150 K HN 0.391 nan 8.250 nan 0.000 0.443 151 I N 0.599 121.057 120.570 -0.186 0.000 2.226 151 I HA -0.354 3.816 4.170 0.001 0.000 0.245 151 I C 2.510 178.544 176.117 -0.139 0.000 1.100 151 I CA 0.942 62.051 61.300 -0.318 0.000 1.374 151 I CB -0.280 37.485 38.000 -0.392 0.000 1.057 151 I HN 0.277 nan 8.210 nan 0.000 0.413 152 C N 0.932 120.189 119.300 -0.072 0.000 2.425 152 C HA -0.211 4.250 4.460 0.001 0.000 0.277 152 C C 3.295 178.304 174.990 0.031 0.000 1.280 152 C CA 1.615 60.630 59.018 -0.005 0.000 1.744 152 C CB -1.289 26.446 27.740 -0.008 0.000 1.989 152 C HN 0.558 nan 8.230 nan 0.000 0.491 153 K N 0.875 121.284 120.400 0.015 0.000 2.032 153 K HA -0.235 4.086 4.320 0.001 0.000 0.209 153 K C 1.585 178.227 176.600 0.070 0.000 1.048 153 K CA 2.140 58.446 56.287 0.032 0.000 0.927 153 K CB -0.808 31.696 32.500 0.007 0.000 0.712 153 K HN 0.771 nan 8.250 nan 0.000 0.441 154 E N -0.153 120.106 120.200 0.099 0.000 2.028 154 E HA -0.112 4.238 4.350 0.001 0.000 0.190 154 E C 2.299 179.061 176.600 0.270 0.000 0.984 154 E CA 0.863 57.367 56.400 0.173 0.000 0.800 154 E CB -0.043 29.836 29.700 0.298 0.000 0.758 154 E HN 0.633 nan 8.360 nan 0.000 0.448 155 E N 0.841 121.214 120.200 0.288 0.000 2.118 155 E HA -0.192 4.158 4.350 0.001 0.000 0.195 155 E C 2.338 179.099 176.600 0.269 0.000 0.992 155 E CA 1.504 58.107 56.400 0.338 0.000 0.804 155 E CB -0.077 29.767 29.700 0.240 0.000 0.741 155 E HN 0.205 nan 8.360 nan 0.000 0.458 156 S N 0.698 116.512 115.700 0.191 0.000 2.383 156 S HA -0.214 4.257 4.470 0.001 0.000 0.229 156 S C 1.900 176.595 174.600 0.158 0.000 1.030 156 S CA 0.940 59.232 58.200 0.153 0.000 1.002 156 S CB -0.683 62.585 63.200 0.113 0.000 0.829 156 S HN 0.341 nan 8.310 nan 0.000 0.467 157 F N 3.365 123.322 119.950 0.012 0.000 2.065 157 F HA -0.214 4.314 4.527 0.001 0.000 0.298 157 F C 2.639 178.413 175.800 -0.043 0.000 1.112 157 F CA 2.230 60.195 58.000 -0.058 0.000 1.212 157 F CB -0.605 38.297 39.000 -0.163 0.000 0.975 157 F HN 0.240 nan 8.300 nan 0.000 0.476 158 H N -0.347 118.817 119.070 0.156 0.000 2.387 158 H HA -0.151 4.406 4.556 0.000 0.000 0.299 158 H C 2.314 177.652 175.328 0.017 0.000 1.090 158 H CA 1.571 57.654 56.048 0.058 0.000 1.332 158 H CB -0.645 29.223 29.762 0.178 0.000 1.386 158 H HN 0.406 nan 8.280 nan 0.000 0.516 159 Q N 1.180 121.090 119.800 0.182 0.000 2.170 159 Q HA -0.147 4.193 4.340 0.001 0.000 0.203 159 Q C 2.274 178.356 176.000 0.136 0.000 0.976 159 Q CA 0.984 56.885 55.803 0.164 0.000 0.858 159 Q CB 0.061 28.896 28.738 0.163 0.000 0.907 159 Q HN 0.150 nan 8.270 nan 0.000 0.433 160 R N 0.571 121.088 120.500 0.029 0.000 2.092 160 R HA -0.084 4.256 4.340 0.001 0.000 0.231 160 R C 2.139 178.436 176.300 -0.006 0.000 1.119 160 R CA 1.593 57.695 56.100 0.002 0.000 0.970 160 R CB -0.298 29.945 30.300 -0.095 0.000 0.864 160 R HN 0.304 nan 8.270 nan 0.000 0.440 161 Q N -0.806 118.927 119.800 -0.112 0.000 2.119 161 Q HA -0.021 4.319 4.340 0.001 0.000 0.201 161 Q C 2.017 178.021 176.000 0.007 0.000 0.972 161 Q CA 1.558 57.312 55.803 -0.083 0.000 0.847 161 Q CB -0.566 28.116 28.738 -0.093 0.000 0.903 161 Q HN 0.519 nan 8.270 nan 0.000 0.433 162 G N 0.735 109.573 108.800 0.063 0.000 2.446 162 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 162 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 162 G C 1.278 176.223 174.900 0.075 0.000 1.168 162 G CA 0.684 45.831 45.100 0.079 0.000 0.771 162 G HN 0.333 nan 8.290 nan 0.000 0.551 163 F N 1.531 121.457 119.950 -0.039 0.000 2.134 163 F HA 0.006 4.535 4.527 0.003 0.000 0.299 163 F C 2.680 178.334 175.800 -0.243 0.000 1.097 163 F CA 1.925 59.768 58.000 -0.261 0.000 1.264 163 F CB -0.156 38.680 39.000 -0.275 0.000 1.001 163 F HN 0.255 nan 8.300 nan 0.000 0.479 164 E N -0.022 120.100 120.200 -0.130 0.000 2.110 164 E HA -0.211 4.139 4.350 0.001 0.000 0.193 164 E C 2.345 178.822 176.600 -0.205 0.000 0.988 164 E CA 0.999 57.287 56.400 -0.187 0.000 0.804 164 E CB -0.389 29.273 29.700 -0.063 0.000 0.745 164 E HN 0.494 nan 8.360 nan 0.000 0.458 165 A N 0.490 123.231 122.820 -0.132 0.000 1.933 165 A HA -0.191 4.130 4.320 0.001 0.000 0.218 165 A C 2.359 179.846 177.584 -0.162 0.000 1.175 165 A CA 1.131 53.129 52.037 -0.066 0.000 0.628 165 A CB -0.703 18.290 19.000 -0.012 0.000 0.814 165 A HN 0.363 nan 8.150 nan 0.000 0.444 166 C N -1.814 117.295 119.300 -0.318 0.000 2.446 166 C HA -0.061 4.399 4.460 0.001 0.000 0.277 166 C C 2.649 177.354 174.990 -0.474 0.000 1.275 166 C CA 1.405 60.181 59.018 -0.403 0.000 1.727 166 C CB -0.963 26.442 27.740 -0.557 0.000 2.010 166 C HN 0.689 nan 8.230 nan 0.000 0.486 167 M N 2.048 121.261 119.600 -0.645 0.000 2.149 167 M HA -0.062 4.419 4.480 0.001 0.000 0.261 167 M C 2.155 178.289 176.300 -0.276 0.000 1.064 167 M CA 1.975 56.959 55.300 -0.527 0.000 1.102 167 M CB -0.833 31.431 32.600 -0.561 0.000 1.369 167 M HN 0.312 nan 8.290 nan 0.000 0.408 168 A N -0.352 122.349 122.820 -0.199 0.000 1.933 168 A HA -0.107 4.213 4.320 0.001 0.000 0.218 168 A C 2.171 179.709 177.584 -0.077 0.000 1.175 168 A CA 1.672 53.649 52.037 -0.100 0.000 0.628 168 A CB -0.983 17.993 19.000 -0.039 0.000 0.814 168 A HN 0.572 nan 8.150 nan 0.000 0.444 169 L N -1.053 120.120 121.223 -0.083 0.000 2.109 169 L HA -0.111 4.230 4.340 0.001 0.000 0.207 169 L C 3.005 179.825 176.870 -0.082 0.000 1.086 169 L CA 0.918 55.725 54.840 -0.054 0.000 0.760 169 L CB -0.496 41.537 42.059 -0.043 0.000 0.910 169 L HN 0.420 nan 8.230 nan 0.000 0.437 170 A N -0.619 122.118 122.820 -0.139 0.000 2.014 170 A HA -0.164 4.157 4.320 0.001 0.000 0.218 170 A C 2.050 179.573 177.584 -0.101 0.000 1.163 170 A CA 1.095 53.051 52.037 -0.134 0.000 0.652 170 A CB -0.238 18.641 19.000 -0.201 0.000 0.808 170 A HN 0.479 nan 8.150 nan 0.000 0.449 171 Q N -0.563 119.176 119.800 -0.101 0.000 2.280 171 Q HA 0.203 4.544 4.340 0.001 0.000 0.201 171 Q C 1.019 176.989 176.000 -0.052 0.000 0.890 171 Q CA 0.083 55.842 55.803 -0.074 0.000 0.947 171 Q CB 0.487 29.177 28.738 -0.079 0.000 1.081 171 Q HN 0.625 nan 8.270 nan 0.000 0.502 172 G N 0.652 109.425 108.800 -0.046 0.000 2.782 172 G HA2 0.264 4.225 3.960 0.001 0.000 0.201 172 G HA3 0.264 4.225 3.960 0.001 0.000 0.201 172 G C -0.146 174.741 174.900 -0.021 0.000 1.374 172 G CA -0.260 44.822 45.100 -0.029 0.000 1.039 172 G HN 0.244 nan 8.290 nan 0.000 0.576 173 S N -0.974 114.719 115.700 -0.012 0.000 2.596 173 S HA 0.080 4.551 4.470 0.001 0.000 0.260 173 S C 1.225 175.821 174.600 -0.005 0.000 1.336 173 S CA 0.738 58.934 58.200 -0.007 0.000 0.993 173 S CB 1.371 64.570 63.200 -0.001 0.000 0.923 173 S HN 0.569 nan 8.310 nan 0.000 0.567 174 E N 1.333 121.532 120.200 -0.002 0.000 2.077 174 E HA -0.037 4.314 4.350 0.001 0.000 0.193 174 E C 2.150 178.754 176.600 0.006 0.000 0.989 174 E CA 1.762 58.161 56.400 -0.001 0.000 0.800 174 E CB -0.959 28.741 29.700 0.001 0.000 0.746 174 E HN 0.787 nan 8.360 nan 0.000 0.452 175 A N 0.377 123.204 122.820 0.012 0.000 1.908 175 A HA -0.274 4.047 4.320 0.001 0.000 0.218 175 A C 2.158 179.756 177.584 0.024 0.000 1.181 175 A CA 1.866 53.915 52.037 0.021 0.000 0.627 175 A CB -0.643 18.373 19.000 0.025 0.000 0.818 175 A HN 0.361 nan 8.150 nan 0.000 0.445 176 Q N -0.457 119.355 119.800 0.020 0.000 2.096 176 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 176 Q C 2.095 178.099 176.000 0.007 0.000 0.982 176 Q CA 1.833 57.649 55.803 0.022 0.000 0.850 176 Q CB -0.186 28.562 28.738 0.016 0.000 0.901 176 Q HN 0.665 nan 8.270 nan 0.000 0.422 177 K N 0.376 120.773 120.400 -0.005 0.000 2.097 177 K HA -0.170 4.150 4.320 0.001 0.000 0.205 177 K C 2.111 178.709 176.600 -0.004 0.000 1.050 177 K CA 1.166 57.443 56.287 -0.016 0.000 0.938 177 K CB -0.008 32.480 32.500 -0.020 0.000 0.718 177 K HN 0.235 nan 8.250 nan 0.000 0.442 178 Q N 0.302 120.107 119.800 0.008 0.000 2.119 178 Q HA -0.081 4.259 4.340 0.001 0.000 0.201 178 Q C 2.136 178.152 176.000 0.027 0.000 0.972 178 Q CA 1.113 56.926 55.803 0.018 0.000 0.847 178 Q CB -0.008 28.743 28.738 0.022 0.000 0.903 178 Q HN 0.328 nan 8.270 nan 0.000 0.433 179 M N 0.268 119.887 119.600 0.030 0.000 2.080 179 M HA -0.209 4.271 4.480 0.001 0.000 0.260 179 M C 2.025 178.340 176.300 0.024 0.000 1.068 179 M CA 1.240 56.562 55.300 0.036 0.000 1.109 179 M CB -0.059 32.568 32.600 0.045 0.000 1.342 179 M HN 0.278 nan 8.290 nan 0.000 0.405 180 L N 0.566 121.794 121.223 0.008 0.000 2.017 180 L HA -0.240 4.101 4.340 0.001 0.000 0.208 180 L C 2.363 179.255 176.870 0.037 0.000 1.073 180 L CA 2.060 56.901 54.840 0.002 0.000 0.745 180 L CB -0.993 41.047 42.059 -0.032 0.000 0.894 180 L HN 0.369 nan 8.230 nan 0.000 0.432 181 Q N -0.396 119.420 119.800 0.028 0.000 2.084 181 Q HA -0.252 4.088 4.340 0.001 0.000 0.202 181 Q C 1.956 177.989 176.000 0.055 0.000 0.978 181 Q CA 2.167 57.991 55.803 0.034 0.000 0.844 181 Q CB -0.491 28.256 28.738 0.015 0.000 0.898 181 Q HN 0.658 nan 8.270 nan 0.000 0.426 182 D N -0.905 119.530 120.400 0.059 0.000 2.144 182 D HA -0.102 4.538 4.640 0.001 0.000 0.199 182 D C 1.605 177.973 176.300 0.114 0.000 0.984 182 D CA 1.469 55.515 54.000 0.076 0.000 0.834 182 D CB -0.255 40.588 40.800 0.071 0.000 0.955 182 D HN 0.355 nan 8.370 nan 0.000 0.465 183 A N 0.259 123.153 122.820 0.124 0.000 1.877 183 A HA -0.106 4.215 4.320 0.001 0.000 0.216 183 A C 2.433 180.180 177.584 0.272 0.000 1.186 183 A CA 1.265 53.425 52.037 0.205 0.000 0.620 183 A CB -0.875 18.185 19.000 0.100 0.000 0.822 183 A HN 0.360 nan 8.150 nan 0.000 0.443 184 I N 0.282 120.968 120.570 0.194 0.000 2.151 184 I HA -0.323 3.847 4.170 0.001 0.000 0.243 184 I C 2.055 178.278 176.117 0.178 0.000 1.080 184 I CA 1.479 62.898 61.300 0.198 0.000 1.339 184 I CB -0.561 37.530 38.000 0.151 0.000 1.039 184 I HN 0.314 nan 8.210 nan 0.000 0.409 185 N N 0.854 119.630 118.700 0.126 0.000 2.205 185 N HA -0.161 4.580 4.740 0.001 0.000 0.186 185 N C 1.858 177.450 175.510 0.138 0.000 1.015 185 N CA 1.270 54.389 53.050 0.116 0.000 0.862 185 N CB -0.303 38.236 38.487 0.087 0.000 0.986 185 N HN 0.380 nan 8.380 nan 0.000 0.429 186 R N -1.312 119.251 120.500 0.105 0.000 2.246 186 R HA 0.147 4.487 4.340 0.001 0.000 0.199 186 R C 0.795 176.943 176.300 -0.253 0.000 0.984 186 R CA 0.472 56.545 56.100 -0.045 0.000 1.015 186 R CB 0.095 30.341 30.300 -0.091 0.000 0.930 186 R HN 0.184 nan 8.270 nan 0.000 0.475 187 F N -1.639 118.310 119.950 -0.002 0.000 2.724 187 F HA 0.068 4.595 4.527 -0.000 0.000 0.306 187 F C 1.790 177.524 175.800 -0.110 0.000 1.100 187 F CA -0.574 57.361 58.000 -0.109 0.000 1.255 187 F CB 0.087 39.028 39.000 -0.098 0.000 1.072 187 F HN 0.117 nan 8.300 nan 0.000 0.589 188 W N 0.175 121.428 121.300 -0.078 0.000 2.354 188 W HA -0.241 4.420 4.660 0.001 0.000 0.315 188 W C 1.433 177.763 176.519 -0.314 0.000 1.206 188 W CA 2.017 59.213 57.345 -0.249 0.000 1.290 188 W CB -0.844 28.384 29.460 -0.387 0.000 1.152 188 W HN 0.148 nan 8.180 nan 0.000 0.489 189 W N 0.654 121.884 121.300 -0.116 0.000 2.379 189 W HA -0.110 4.550 4.660 0.000 0.000 0.307 189 W C -0.369 175.934 176.519 -0.360 0.000 1.200 189 W CA 1.066 58.249 57.345 -0.271 0.000 1.297 189 W CB -2.065 27.321 29.460 -0.124 0.000 1.140 189 W HN -0.105 nan 8.180 nan 0.000 0.507 190 P HA -0.218 nan 4.420 nan 0.000 0.216 190 P C 1.482 178.604 177.300 -0.297 0.000 1.150 190 P CA 2.828 65.723 63.100 -0.341 0.000 0.837 190 P CB -0.353 30.805 31.700 -0.903 0.000 0.786 191 A N -0.560 122.056 122.820 -0.340 0.000 1.902 191 A HA -0.164 4.156 4.320 0.001 0.000 0.217 191 A C 2.174 179.446 177.584 -0.519 0.000 1.181 191 A CA 1.401 53.172 52.037 -0.444 0.000 0.623 191 A CB -1.597 17.140 19.000 -0.439 0.000 0.818 191 A HN 0.128 nan 8.150 nan 0.000 0.443 192 L N -1.232 119.686 121.223 -0.509 0.000 2.201 192 L HA -0.129 4.211 4.340 0.001 0.000 0.212 192 L C 2.617 179.386 176.870 -0.169 0.000 1.105 192 L CA 1.097 55.699 54.840 -0.397 0.000 0.775 192 L CB -0.501 41.215 42.059 -0.572 0.000 0.913 192 L HN 0.443 nan 8.230 nan 0.000 0.440 193 M N -1.202 118.281 119.600 -0.194 0.000 2.394 193 M HA -0.144 4.336 4.480 0.001 0.000 0.264 193 M C 2.231 178.503 176.300 -0.047 0.000 1.073 193 M CA 1.295 56.518 55.300 -0.129 0.000 1.111 193 M CB -0.245 32.348 32.600 -0.013 0.000 1.401 193 M HN 0.245 nan 8.290 nan 0.000 0.448 194 M N -0.420 119.068 119.600 -0.185 0.000 2.144 194 M HA -0.211 4.270 4.480 0.001 0.000 0.260 194 M C 1.521 177.609 176.300 -0.353 0.000 1.067 194 M CA 1.792 56.896 55.300 -0.327 0.000 1.095 194 M CB -0.465 31.733 32.600 -0.671 0.000 1.365 194 M HN 0.183 nan 8.290 nan 0.000 0.406 195 F N 0.286 120.136 119.950 -0.167 0.000 2.502 195 F HA 0.167 4.694 4.527 0.000 0.000 0.298 195 F C 1.653 177.405 175.800 -0.080 0.000 1.111 195 F CA 0.788 58.713 58.000 -0.124 0.000 1.445 195 F CB -0.753 38.164 39.000 -0.137 0.000 1.081 195 F HN 0.289 nan 8.300 nan 0.000 0.558 196 G N -0.060 108.757 108.800 0.028 0.000 2.661 196 G HA2 -0.113 3.847 3.960 0.001 0.000 0.685 196 G HA3 -0.113 3.847 3.960 0.001 0.000 0.685 196 G C -2.855 171.818 174.900 -0.378 0.000 1.298 196 G CA -1.204 43.804 45.100 -0.152 0.000 0.855 196 G HN -0.037 nan 8.290 nan 0.000 0.560 197 P HA 0.145 nan 4.420 nan 0.000 0.271 197 P C 0.320 177.218 177.300 -0.669 0.000 1.244 197 P CA -0.429 61.898 63.100 -1.289 0.000 0.793 197 P CB 0.424 31.597 31.700 -0.878 0.000 0.984 205 S N 0.843 116.522 115.700 -0.035 0.000 2.402 205 S HA -0.166 4.304 4.470 0.001 0.000 0.233 205 S C 1.835 176.399 174.600 -0.061 0.000 1.030 205 S CA 1.588 59.769 58.200 -0.033 0.000 1.003 205 S CB -0.531 62.650 63.200 -0.032 0.000 0.813 205 S HN 0.513 nan 8.310 nan 0.000 0.477 206 A N 2.109 124.877 122.820 -0.086 0.000 1.849 206 A HA -0.200 4.120 4.320 0.001 0.000 0.217 206 A C 2.196 179.662 177.584 -0.197 0.000 1.202 206 A CA 1.721 53.685 52.037 -0.122 0.000 0.629 206 A CB -0.587 18.340 19.000 -0.122 0.000 0.834 206 A HN 0.470 nan 8.150 nan 0.000 0.447 207 R N -0.623 119.711 120.500 -0.277 0.000 2.073 207 R HA -0.031 4.309 4.340 0.001 0.000 0.229 207 R C 2.587 178.682 176.300 -0.342 0.000 1.120 207 R CA 1.368 57.125 56.100 -0.571 0.000 0.967 207 R CB -0.397 29.444 30.300 -0.766 0.000 0.862 207 R HN 0.517 nan 8.270 nan 0.000 0.436 208 S N 1.325 116.989 115.700 -0.059 0.000 2.368 208 S HA -0.098 4.372 4.470 0.001 0.000 0.225 208 S C 1.969 176.635 174.600 0.111 0.000 1.030 208 S CA 1.102 59.374 58.200 0.120 0.000 0.999 208 S CB -0.153 63.102 63.200 0.092 0.000 0.844 208 S HN 0.193 nan 8.310 nan 0.000 0.459 209 L N 0.867 122.101 121.223 0.019 0.000 2.072 209 L HA -0.085 4.255 4.340 0.001 0.000 0.205 209 L C 2.673 179.551 176.870 0.014 0.000 1.079 209 L CA 1.132 55.977 54.840 0.008 0.000 0.752 209 L CB -0.967 41.075 42.059 -0.029 0.000 0.906 209 L HN 0.298 nan 8.230 nan 0.000 0.436 210 T N -1.537 112.992 114.554 -0.041 0.000 2.746 210 T HA -0.195 4.155 4.350 0.001 0.000 0.267 210 T C 1.348 176.123 174.700 0.125 0.000 1.039 210 T CA 1.106 63.181 62.100 -0.041 0.000 1.142 210 T CB -0.270 68.484 68.868 -0.190 0.000 0.866 210 T HN 0.342 nan 8.240 nan 0.000 0.444 211 W N 1.582 122.963 121.300 0.136 0.000 2.937 211 W HA 0.268 4.928 4.660 0.000 0.000 0.245 211 W C 0.854 177.477 176.519 0.173 0.000 1.306 211 W CA -0.315 57.159 57.345 0.215 0.000 1.470 211 W CB -0.723 28.984 29.460 0.412 0.000 1.132 211 W HN 0.348 nan 8.180 nan 0.000 0.675 212 K N -0.999 119.576 120.400 0.291 0.000 3.069 212 K HA -0.260 4.060 4.320 0.001 0.000 0.267 212 K C 0.787 177.512 176.600 0.207 0.000 1.082 212 K CA 0.652 57.043 56.287 0.174 0.000 0.782 212 K CB -1.895 30.673 32.500 0.112 0.000 1.230 212 K HN 0.210 nan 8.250 nan 0.000 0.488 213 I N 0.452 121.179 120.570 0.261 0.000 2.206 213 I HA -0.139 4.031 4.170 0.001 0.000 0.239 213 I C 1.055 177.280 176.117 0.180 0.000 1.078 213 I CA 1.074 62.509 61.300 0.226 0.000 1.367 213 I CB 0.005 38.126 38.000 0.201 0.000 1.078 213 I HN 0.120 nan 8.210 nan 0.000 0.413 214 K N 1.274 121.762 120.400 0.147 0.000 2.143 214 K HA 0.300 4.621 4.320 0.001 0.000 0.272 214 K C 0.390 177.019 176.600 0.049 0.000 1.001 214 K CA -0.509 55.847 56.287 0.115 0.000 0.915 214 K CB 1.786 34.349 32.500 0.105 0.000 1.047 214 K HN 0.019 nan 8.250 nan 0.000 0.458 215 R N 1.335 121.842 120.500 0.011 0.000 2.279 215 R HA 0.211 4.551 4.340 0.001 0.000 0.195 215 R C 0.185 176.167 176.300 -0.530 0.000 0.905 215 R CA 0.484 56.434 56.100 -0.251 0.000 1.044 215 R CB 0.230 30.336 30.300 -0.324 0.000 1.056 215 R HN 0.400 nan 8.270 nan 0.000 0.535 216 F N 0.401 120.372 119.950 0.035 0.000 2.577 216 F HA 0.303 4.830 4.527 0.001 0.000 0.318 216 F C 0.851 176.662 175.800 0.018 0.000 1.065 216 F CA -1.129 56.883 58.000 0.020 0.000 0.929 216 F CB 1.339 40.348 39.000 0.015 0.000 1.237 216 F HN -0.213 nan 8.300 nan 0.000 0.468 217 T N -1.687 112.977 114.554 0.183 0.000 2.868 217 T HA 0.149 4.499 4.350 0.001 0.000 0.292 217 T C 0.920 175.677 174.700 0.095 0.000 1.028 217 T CA -0.667 61.491 62.100 0.097 0.000 1.059 217 T CB 0.660 69.558 68.868 0.049 0.000 0.991 217 T HN 0.479 nan 8.240 nan 0.000 0.531 218 N N 1.404 120.142 118.700 0.062 0.000 2.061 218 N HA -0.131 4.610 4.740 0.001 0.000 0.193 218 N C 1.393 176.912 175.510 0.014 0.000 1.030 218 N CA 1.544 54.633 53.050 0.065 0.000 0.856 218 N CB -0.617 37.889 38.487 0.032 0.000 1.023 218 N HN 0.664 nan 8.380 nan 0.000 0.424 219 D N 0.859 121.269 120.400 0.017 0.000 2.117 219 D HA -0.108 4.532 4.640 0.001 0.000 0.197 219 D C 1.766 178.048 176.300 -0.030 0.000 0.987 219 D CA 0.807 54.822 54.000 0.025 0.000 0.829 219 D CB -0.234 40.584 40.800 0.031 0.000 0.961 219 D HN 0.443 nan 8.370 nan 0.000 0.460 220 E N 0.043 120.229 120.200 -0.022 0.000 2.085 220 E HA -0.127 4.224 4.350 0.001 0.000 0.194 220 E C 2.321 178.826 176.600 -0.157 0.000 0.994 220 E CA 0.552 56.922 56.400 -0.049 0.000 0.801 220 E CB -0.029 29.716 29.700 0.076 0.000 0.743 220 E HN 0.260 nan 8.360 nan 0.000 0.453 221 L N 0.123 121.234 121.223 -0.188 0.000 2.072 221 L HA -0.123 4.217 4.340 0.001 0.000 0.205 221 L C 2.700 179.102 176.870 -0.779 0.000 1.079 221 L CA 0.883 55.506 54.840 -0.362 0.000 0.752 221 L CB -0.307 41.655 42.059 -0.162 0.000 0.906 221 L HN 0.057 nan 8.230 nan 0.000 0.436 222 R N 0.178 120.140 120.500 -0.896 0.000 2.080 222 R HA -0.272 4.068 4.340 0.001 0.000 0.236 222 R C 2.377 178.483 176.300 -0.322 0.000 1.137 222 R CA 1.910 57.486 56.100 -0.873 0.000 0.943 222 R CB -0.225 29.847 30.300 -0.381 0.000 0.846 222 R HN 0.156 nan 8.270 nan 0.000 0.431 223 Q N 0.418 120.149 119.800 -0.115 0.000 2.112 223 Q HA -0.220 4.120 4.340 0.001 0.000 0.206 223 Q C 2.019 177.962 176.000 -0.095 0.000 0.987 223 Q CA 2.190 57.984 55.803 -0.015 0.000 0.858 223 Q CB -0.192 28.455 28.738 -0.152 0.000 0.905 223 Q HN 0.235 nan 8.270 nan 0.000 0.420 224 R N -1.139 119.255 120.500 -0.176 0.000 2.153 224 R HA -0.015 4.325 4.340 0.001 0.000 0.218 224 R C 1.860 178.119 176.300 -0.068 0.000 1.072 224 R CA 0.968 56.988 56.100 -0.133 0.000 0.990 224 R CB -0.552 29.637 30.300 -0.185 0.000 0.889 224 R HN 0.382 nan 8.270 nan 0.000 0.452 225 F N -0.299 119.486 119.950 -0.274 0.000 2.084 225 F HA -0.110 4.417 4.527 0.000 0.000 0.296 225 F C 1.728 177.433 175.800 -0.158 0.000 1.111 225 F CA 1.466 59.334 58.000 -0.219 0.000 1.224 225 F CB -0.508 38.304 39.000 -0.313 0.000 0.991 225 F HN -0.173 nan 8.300 nan 0.000 0.471 226 V N 0.793 120.578 119.914 -0.213 0.000 2.295 226 V HA -0.314 3.807 4.120 0.001 0.000 0.246 226 V C 2.113 178.159 176.094 -0.080 0.000 1.049 226 V CA 2.271 64.462 62.300 -0.183 0.000 1.024 226 V CB -0.804 31.040 31.823 0.035 0.000 0.648 226 V HN 0.295 nan 8.190 nan 0.000 0.447 227 D N 0.281 120.721 120.400 0.068 0.000 2.182 227 D HA -0.139 4.501 4.640 0.001 0.000 0.201 227 D C 1.865 178.224 176.300 0.099 0.000 0.986 227 D CA 1.237 55.379 54.000 0.237 0.000 0.847 227 D CB -0.316 40.643 40.800 0.264 0.000 0.942 227 D HN 0.408 nan 8.370 nan 0.000 0.467 228 N N -1.030 117.642 118.700 -0.047 0.000 2.392 228 N HA 0.016 4.756 4.740 0.001 0.000 0.177 228 N C 1.385 176.801 175.510 -0.157 0.000 1.066 228 N CA 0.477 53.479 53.050 -0.079 0.000 0.895 228 N CB 0.331 38.775 38.487 -0.073 0.000 0.988 228 N HN 0.082 nan 8.380 nan 0.000 0.457 229 T N -0.361 114.015 114.554 -0.296 0.000 2.953 229 T HA 0.079 4.429 4.350 0.001 0.000 0.247 229 T C 2.095 176.731 174.700 -0.106 0.000 1.029 229 T CA 0.247 62.176 62.100 -0.285 0.000 1.144 229 T CB -0.146 68.284 68.868 -0.730 0.000 0.870 229 T HN -0.151 nan 8.240 nan 0.000 0.446 230 V N 2.800 122.594 119.914 -0.200 0.000 2.277 230 V HA -0.188 3.932 4.120 0.001 0.000 0.253 230 V C -0.561 175.419 176.094 -0.190 0.000 1.067 230 V CA 2.092 64.207 62.300 -0.308 0.000 1.047 230 V CB -1.599 29.770 31.823 -0.756 0.000 0.649 230 V HN 0.365 nan 8.190 nan 0.000 0.447 231 P HA -0.149 nan 4.420 nan 0.000 0.218 231 P C 1.757 179.053 177.300 -0.007 0.000 1.149 231 P CA 1.313 64.384 63.100 -0.047 0.000 0.817 231 P CB -0.062 31.628 31.700 -0.018 0.000 0.785 232 Q N -0.889 118.930 119.800 0.032 0.000 2.123 232 Q HA -0.077 4.263 4.340 0.001 0.000 0.199 232 Q C 2.018 178.145 176.000 0.212 0.000 0.966 232 Q CA 1.102 56.970 55.803 0.107 0.000 0.845 232 Q CB -0.658 28.177 28.738 0.162 0.000 0.907 232 Q HN 0.112 nan 8.270 nan 0.000 0.439 233 V N 1.405 121.466 119.914 0.246 0.000 2.343 233 V HA -0.272 3.848 4.120 0.001 0.000 0.247 233 V C 1.850 177.960 176.094 0.026 0.000 1.051 233 V CA 2.027 64.433 62.300 0.175 0.000 1.036 233 V CB -0.525 31.318 31.823 0.033 0.000 0.654 233 V HN 0.358 nan 8.190 nan 0.000 0.451 234 E N -0.364 119.831 120.200 -0.008 0.000 2.106 234 E HA -0.164 4.186 4.350 0.001 0.000 0.192 234 E C 2.242 178.834 176.600 -0.014 0.000 0.984 234 E CA 1.181 57.567 56.400 -0.025 0.000 0.806 234 E CB -0.221 29.462 29.700 -0.029 0.000 0.750 234 E HN 0.533 nan 8.360 nan 0.000 0.458 235 M N 0.284 119.890 119.600 0.010 0.000 2.267 235 M HA -0.152 4.328 4.480 0.001 0.000 0.263 235 M C 1.803 178.088 176.300 -0.025 0.000 1.063 235 M CA 1.215 56.526 55.300 0.019 0.000 1.090 235 M CB -0.088 32.569 32.600 0.094 0.000 1.392 235 M HN 0.135 nan 8.290 nan 0.000 0.422 236 L N -0.706 120.480 121.223 -0.062 0.000 2.591 236 L HA 0.178 4.519 4.340 0.001 0.000 0.228 236 L C 1.186 177.998 176.870 -0.097 0.000 1.133 236 L CA -0.025 54.730 54.840 -0.143 0.000 0.880 236 L CB -0.426 41.491 42.059 -0.236 0.000 1.033 236 L HN 0.537 nan 8.230 nan 0.000 0.450 237 G N 0.516 109.279 108.800 -0.062 0.000 2.273 237 G HA2 -0.255 3.705 3.960 0.001 0.000 0.280 237 G HA3 -0.255 3.705 3.960 0.001 0.000 0.280 237 G C 0.129 175.000 174.900 -0.048 0.000 1.047 237 G CA 0.259 45.330 45.100 -0.050 0.000 0.869 237 G HN 0.141 nan 8.290 nan 0.000 0.502 238 M N -0.109 119.462 119.600 -0.048 0.000 2.777 238 M HA 0.630 5.110 4.480 0.001 0.000 0.307 238 M C 0.741 177.000 176.300 -0.067 0.000 1.228 238 M CA -0.266 55.007 55.300 -0.044 0.000 0.871 238 M CB 1.567 34.154 32.600 -0.021 0.000 1.721 238 M HN 0.528 nan 8.290 nan 0.000 0.487 239 T N -1.349 113.155 114.554 -0.083 0.000 2.940 239 T HA 0.755 5.105 4.350 0.001 0.000 0.288 239 T C -0.513 174.047 174.700 -0.232 0.000 1.033 239 T CA -0.780 61.240 62.100 -0.133 0.000 1.033 239 T CB 1.590 70.403 68.868 -0.091 0.000 1.079 239 T HN 0.359 nan 8.240 nan 0.000 0.496 240 V N 3.668 123.360 119.914 -0.371 0.000 2.394 240 V HA 0.404 4.524 4.120 0.001 0.000 0.282 240 V C -1.728 174.101 176.094 -0.441 0.000 1.031 240 V CA -1.943 59.942 62.300 -0.692 0.000 0.881 240 V CB 1.416 32.598 31.823 -1.068 0.000 0.982 240 V HN 0.855 nan 8.190 nan 0.000 0.451 241 P HA 0.170 nan 4.420 nan 0.000 0.232 241 P C -0.783 176.608 177.300 0.152 0.000 1.738 241 P CA 0.225 63.304 63.100 -0.035 0.000 0.948 241 P CB -0.026 31.738 31.700 0.108 0.000 1.943 242 D N 1.129 121.560 120.400 0.051 0.000 2.402 242 D HA 0.247 4.887 4.640 0.001 0.000 0.252 242 D C -1.811 174.597 176.300 0.180 0.000 1.294 242 D CA -2.157 52.004 54.000 0.268 0.000 0.948 242 D CB 1.482 42.419 40.800 0.229 0.000 1.202 242 D HN -0.134 nan 8.370 nan 0.000 0.561 243 P HA -0.036 nan 4.420 nan 0.000 0.218 243 P C 0.203 177.589 177.300 0.143 0.000 1.148 243 P CA 0.855 64.031 63.100 0.126 0.000 0.822 243 P CB 0.340 32.102 31.700 0.104 0.000 0.784 244 D N -0.981 119.542 120.400 0.204 0.000 2.325 244 D HA 0.062 4.702 4.640 0.001 0.000 0.225 244 D C 0.489 176.981 176.300 0.320 0.000 1.096 244 D CA -0.061 54.071 54.000 0.219 0.000 0.844 244 D CB 0.023 40.955 40.800 0.219 0.000 0.925 244 D HN 0.186 nan 8.370 nan 0.000 0.513 245 L N 2.790 124.188 121.223 0.290 0.000 2.290 245 L HA 0.214 4.555 4.340 0.001 0.000 0.284 245 L C -0.372 176.724 176.870 0.376 0.000 1.078 245 L CA 0.037 55.066 54.840 0.315 0.000 0.815 245 L CB 0.417 42.586 42.059 0.183 0.000 1.162 245 L HN 0.080 nan 8.230 nan 0.000 0.435 246 H N 2.765 121.983 119.070 0.246 0.000 3.037 246 H HA 0.258 4.815 4.556 0.000 0.000 0.336 246 H C -1.738 173.770 175.328 0.300 0.000 1.323 246 H CA -1.057 55.146 56.048 0.259 0.000 1.159 246 H CB 0.347 30.195 29.762 0.143 0.000 1.882 246 H HN 0.567 nan 8.280 nan 0.000 0.535 247 F N 1.322 121.274 119.950 0.002 0.000 2.418 247 F HA 0.250 4.777 4.527 0.001 0.000 0.341 247 F C -0.050 175.614 175.800 -0.226 0.000 1.120 247 F CA 0.145 57.916 58.000 -0.382 0.000 1.232 247 F CB 0.876 39.542 39.000 -0.557 0.000 1.175 247 F HN 0.723 nan 8.300 nan 0.000 0.569 248 D N 3.454 123.201 120.400 -1.089 0.000 2.454 248 D HA 0.214 4.855 4.640 0.001 0.000 0.247 248 D C 0.416 176.229 176.300 -0.812 0.000 1.129 248 D CA -0.316 53.289 54.000 -0.658 0.000 0.877 248 D CB 1.249 41.768 40.800 -0.468 0.000 1.082 248 D HN 0.577 nan 8.370 nan 0.000 0.537 249 T N 2.000 116.351 114.554 -0.338 0.000 2.759 249 T HA -0.205 4.145 4.350 0.001 0.000 0.269 249 T C 1.590 176.203 174.700 -0.144 0.000 1.042 249 T CA 1.035 63.082 62.100 -0.088 0.000 1.140 249 T CB -0.124 68.796 68.868 0.086 0.000 0.864 249 T HN 0.563 nan 8.240 nan 0.000 0.455 250 E N 0.979 121.094 120.200 -0.142 0.000 2.130 250 E HA -0.184 4.166 4.350 0.001 0.000 0.196 250 E C 2.177 178.689 176.600 -0.146 0.000 0.998 250 E CA 1.608 57.942 56.400 -0.110 0.000 0.806 250 E CB 0.034 29.685 29.700 -0.082 0.000 0.738 250 E HN 0.677 nan 8.360 nan 0.000 0.459 251 S N -2.380 113.180 115.700 -0.234 0.000 2.564 251 S HA 0.273 4.744 4.470 0.001 0.000 0.231 251 S C 1.384 175.715 174.600 -0.448 0.000 1.067 251 S CA 0.385 58.428 58.200 -0.261 0.000 0.908 251 S CB 1.103 64.188 63.200 -0.192 0.000 0.809 251 S HN 0.418 nan 8.310 nan 0.000 0.491 252 G N 1.529 109.986 108.800 -0.573 0.000 2.141 252 G HA2 -0.075 3.886 3.960 0.001 0.000 0.195 252 G HA3 -0.075 3.886 3.960 0.001 0.000 0.195 252 G C -0.337 174.135 174.900 -0.714 0.000 1.012 252 G CA -0.103 44.666 45.100 -0.552 0.000 0.696 252 G HN 0.655 nan 8.290 nan 0.000 0.508 253 H N -1.312 117.428 119.070 -0.551 0.000 2.821 253 H HA 0.460 5.016 4.556 0.000 0.000 0.373 253 H C -0.626 174.396 175.328 -0.511 0.000 1.165 253 H CA -1.257 54.603 56.048 -0.313 0.000 1.154 253 H CB 0.966 30.640 29.762 -0.147 0.000 1.765 253 H HN 0.113 nan 8.280 nan 0.000 0.549 254 Y N 1.787 122.125 120.300 0.062 0.000 2.569 254 Y HA 0.086 4.636 4.550 0.001 0.000 0.332 254 Y C 1.291 177.159 175.900 -0.053 0.000 1.120 254 Y CA 0.410 58.538 58.100 0.046 0.000 1.416 254 Y CB 0.401 38.982 38.460 0.203 0.000 1.210 254 Y HN 0.196 nan 8.280 nan 0.000 0.528 255 R N 4.543 124.952 120.500 -0.153 0.000 2.457 255 R HA 0.487 4.827 4.340 0.001 0.000 0.284 255 R C -0.985 175.302 176.300 -0.022 0.000 1.024 255 R CA -0.642 55.304 56.100 -0.257 0.000 1.025 255 R CB 0.989 31.048 30.300 -0.401 0.000 1.063 255 R HN 0.599 nan 8.270 nan 0.000 0.493 256 F N -1.769 118.246 119.950 0.109 0.000 2.631 256 F HA 0.678 5.205 4.527 0.001 0.000 0.328 256 F C 0.497 176.450 175.800 0.255 0.000 1.067 256 F CA -1.460 56.656 58.000 0.193 0.000 0.969 256 F CB 0.212 39.319 39.000 0.179 0.000 1.332 256 F HN 0.540 nan 8.300 nan 0.000 0.490 257 G N -0.805 108.372 108.800 0.629 0.000 2.684 257 G HA2 0.422 4.382 3.960 0.001 0.000 0.255 257 G HA3 0.422 4.382 3.960 0.001 0.000 0.255 257 G C -0.613 174.594 174.900 0.511 0.000 1.219 257 G CA -0.031 45.380 45.100 0.519 0.000 0.901 257 G HN 1.066 nan 8.290 nan 0.000 0.548 258 E N -0.177 120.171 120.200 0.246 0.000 2.217 258 E HA 0.405 4.756 4.350 0.001 0.000 0.279 258 E C 0.453 177.032 176.600 -0.035 0.000 1.068 258 E CA -0.468 56.016 56.400 0.140 0.000 0.882 258 E CB 0.171 29.911 29.700 0.066 0.000 1.039 258 E HN 0.480 nan 8.360 nan 0.000 0.418 259 I N 2.334 122.889 120.570 -0.024 0.000 2.648 259 I HA 0.029 4.199 4.170 0.001 0.000 0.284 259 I C 0.520 176.263 176.117 -0.622 0.000 1.153 259 I CA -0.099 60.946 61.300 -0.425 0.000 1.426 259 I CB 1.254 38.854 38.000 -0.668 0.000 1.381 259 I HN 0.577 nan 8.210 nan 0.000 0.571 260 D N 5.828 125.873 120.400 -0.592 0.000 2.374 260 D HA 0.051 4.691 4.640 0.001 0.000 0.240 260 D C 0.320 176.424 176.300 -0.326 0.000 1.229 260 D CA -0.069 53.713 54.000 -0.364 0.000 0.895 260 D CB 0.324 40.960 40.800 -0.275 0.000 1.046 260 D HN 0.350 nan 8.370 nan 0.000 0.498 261 W N 2.132 123.450 121.300 0.029 0.000 2.800 261 W HA 0.031 4.692 4.660 0.001 0.000 0.249 261 W C 2.232 178.831 176.519 0.134 0.000 1.294 261 W CA -0.309 57.087 57.345 0.085 0.000 1.402 261 W CB 0.197 29.684 29.460 0.044 0.000 1.126 261 W HN 0.506 nan 8.180 nan 0.000 0.652 262 Q N 0.899 120.841 119.800 0.236 0.000 2.079 262 Q HA -0.227 4.113 4.340 0.001 0.000 0.200 262 Q C 2.181 178.257 176.000 0.126 0.000 0.974 262 Q CA 1.549 57.446 55.803 0.157 0.000 0.840 262 Q CB -0.151 28.637 28.738 0.082 0.000 0.898 262 Q HN 0.318 nan 8.270 nan 0.000 0.430 263 E N -0.322 119.931 120.200 0.088 0.000 2.038 263 E HA -0.233 4.117 4.350 0.001 0.000 0.195 263 E C 1.739 178.419 176.600 0.133 0.000 1.000 263 E CA 1.287 57.731 56.400 0.072 0.000 0.803 263 E CB -0.254 29.467 29.700 0.036 0.000 0.750 263 E HN 0.390 nan 8.360 nan 0.000 0.448 264 F N 2.246 122.235 119.950 0.065 0.000 2.154 264 F HA -0.270 4.258 4.527 0.000 0.000 0.301 264 F C 2.048 177.911 175.800 0.106 0.000 1.087 264 F CA 1.909 59.986 58.000 0.128 0.000 1.274 264 F CB -0.383 38.797 39.000 0.300 0.000 1.009 264 F HN 0.066 nan 8.300 nan 0.000 0.485 265 N N 0.008 118.786 118.700 0.130 0.000 2.142 265 N HA -0.174 4.567 4.740 0.001 0.000 0.186 265 N C 1.714 177.169 175.510 -0.093 0.000 1.023 265 N CA 1.301 54.349 53.050 -0.004 0.000 0.852 265 N CB -0.062 38.485 38.487 0.100 0.000 0.998 265 N HN 0.334 nan 8.380 nan 0.000 0.424 266 E N 0.702 120.870 120.200 -0.053 0.000 2.077 266 E HA -0.112 4.238 4.350 0.001 0.000 0.193 266 E C 2.195 178.714 176.600 -0.134 0.000 0.989 266 E CA 0.616 56.971 56.400 -0.076 0.000 0.800 266 E CB -0.392 29.280 29.700 -0.047 0.000 0.746 266 E HN 0.226 nan 8.360 nan 0.000 0.452 267 V N 2.350 122.161 119.914 -0.171 0.000 2.261 267 V HA -0.232 3.888 4.120 0.001 0.000 0.246 267 V C 2.539 178.459 176.094 -0.291 0.000 1.047 267 V CA 1.910 64.077 62.300 -0.223 0.000 1.015 267 V CB -0.716 30.996 31.823 -0.185 0.000 0.642 267 V HN 0.337 nan 8.190 nan 0.000 0.446 268 I N -1.536 118.784 120.570 -0.417 0.000 3.001 268 I HA -0.015 4.155 4.170 0.001 0.000 0.268 268 I C 1.387 177.336 176.117 -0.279 0.000 1.267 268 I CA 1.376 62.426 61.300 -0.418 0.000 1.472 268 I CB -0.445 37.228 38.000 -0.544 0.000 1.089 268 I HN 0.192 nan 8.210 nan 0.000 0.468 269 N N 1.720 120.293 118.700 -0.213 0.000 2.251 269 N HA 0.177 4.918 4.740 0.001 0.000 0.217 269 N C 1.238 176.677 175.510 -0.119 0.000 1.124 269 N CA 0.826 53.790 53.050 -0.143 0.000 0.843 269 N CB 0.902 39.326 38.487 -0.105 0.000 1.024 269 N HN 0.623 nan 8.380 nan 0.000 0.501 270 G N 1.080 109.797 108.800 -0.138 0.000 2.143 270 G HA2 -0.311 3.650 3.960 0.001 0.000 0.249 270 G HA3 -0.311 3.650 3.960 0.001 0.000 0.249 270 G C 0.684 175.535 174.900 -0.082 0.000 0.981 270 G CA -0.169 44.872 45.100 -0.098 0.000 0.665 270 G HN 0.390 nan 8.290 nan 0.000 0.528 271 R N 0.225 120.667 120.500 -0.097 0.000 2.633 271 R HA 0.376 4.716 4.340 0.001 0.000 0.348 271 R C 1.505 177.743 176.300 -0.103 0.000 1.100 271 R CA 0.227 56.278 56.100 -0.082 0.000 1.068 271 R CB 0.565 30.826 30.300 -0.065 0.000 1.351 271 R HN 0.347 nan 8.270 nan 0.000 0.575 272 G N 0.216 108.932 108.800 -0.139 0.000 2.510 272 G HA2 0.156 4.116 3.960 0.001 0.000 0.280 272 G HA3 0.156 4.116 3.960 0.001 0.000 0.280 272 G C 0.966 175.755 174.900 -0.185 0.000 1.386 272 G CA -0.567 44.408 45.100 -0.209 0.000 1.047 272 G HN 0.026 nan 8.290 nan 0.000 0.527 273 I N -1.056 119.354 120.570 -0.267 0.000 2.286 273 I HA -0.099 4.071 4.170 0.001 0.000 0.245 273 I C 1.703 177.765 176.117 -0.090 0.000 1.104 273 I CA 0.982 62.183 61.300 -0.165 0.000 1.397 273 I CB 0.018 37.912 38.000 -0.176 0.000 1.072 273 I HN 0.267 nan 8.210 nan 0.000 0.417 274 C N 0.198 119.446 119.300 -0.087 0.000 3.243 274 C HA 0.216 4.676 4.460 0.001 0.000 0.286 274 C C 1.973 176.977 174.990 0.024 0.000 1.373 274 C CA -0.733 58.282 59.018 -0.004 0.000 1.749 274 C CB -1.592 26.176 27.740 0.046 0.000 2.313 274 C HN 0.436 nan 8.230 nan 0.000 0.644 275 N N 2.066 120.770 118.700 0.007 0.000 2.037 275 N HA -0.254 4.487 4.740 0.001 0.000 0.196 275 N C 1.764 177.304 175.510 0.051 0.000 1.034 275 N CA 1.684 54.768 53.050 0.057 0.000 0.861 275 N CB -0.231 38.256 38.487 -0.001 0.000 1.039 275 N HN 0.448 nan 8.380 nan 0.000 0.427 276 Q N 0.752 120.561 119.800 0.016 0.000 2.096 276 Q HA -0.124 4.217 4.340 0.001 0.000 0.204 276 Q C 1.464 177.474 176.000 0.015 0.000 0.982 276 Q CA 1.589 57.399 55.803 0.011 0.000 0.850 276 Q CB -0.151 28.587 28.738 0.001 0.000 0.901 276 Q HN 0.380 nan 8.270 nan 0.000 0.422 277 E N -0.853 119.358 120.200 0.018 0.000 2.150 277 E HA -0.090 4.260 4.350 0.001 0.000 0.193 277 E C 1.940 178.549 176.600 0.014 0.000 0.985 277 E CA 0.752 57.164 56.400 0.019 0.000 0.814 277 E CB 0.060 29.775 29.700 0.025 0.000 0.752 277 E HN 0.182 nan 8.360 nan 0.000 0.466 278 R N 0.095 120.606 120.500 0.017 0.000 2.062 278 R HA 0.019 4.359 4.340 0.001 0.000 0.229 278 R C 2.381 178.650 176.300 -0.052 0.000 1.128 278 R CA 0.843 56.931 56.100 -0.021 0.000 0.960 278 R CB -0.728 29.555 30.300 -0.028 0.000 0.855 278 R HN 0.266 nan 8.270 nan 0.000 0.432 279 L N 0.889 122.098 121.223 -0.022 0.000 2.093 279 L HA -0.157 4.184 4.340 0.001 0.000 0.208 279 L C 1.860 178.716 176.870 -0.024 0.000 1.085 279 L CA 1.164 55.981 54.840 -0.038 0.000 0.755 279 L CB -0.551 41.504 42.059 -0.008 0.000 0.904 279 L HN 0.074 nan 8.230 nan 0.000 0.435 280 D N 0.477 120.875 120.400 -0.003 0.000 2.123 280 D HA -0.167 4.474 4.640 0.001 0.000 0.196 280 D C 2.215 178.526 176.300 0.018 0.000 0.992 280 D CA 1.549 55.554 54.000 0.009 0.000 0.833 280 D CB 0.025 40.832 40.800 0.012 0.000 0.954 280 D HN 0.299 nan 8.370 nan 0.000 0.455 281 A N 1.000 123.826 122.820 0.010 0.000 1.898 281 A HA -0.166 4.155 4.320 0.001 0.000 0.216 281 A C 2.052 179.657 177.584 0.034 0.000 1.181 281 A CA 1.296 53.344 52.037 0.018 0.000 0.620 281 A CB -0.163 18.841 19.000 0.007 0.000 0.819 281 A HN -0.008 nan 8.150 nan 0.000 0.442 282 K N 0.022 120.431 120.400 0.014 0.000 2.057 282 K HA -0.031 4.290 4.320 0.001 0.000 0.206 282 K C 2.083 178.752 176.600 0.114 0.000 1.050 282 K CA 1.191 57.509 56.287 0.051 0.000 0.935 282 K CB -0.509 31.965 32.500 -0.044 0.000 0.715 282 K HN 0.484 nan 8.250 nan 0.000 0.439 283 R N 0.979 121.516 120.500 0.062 0.000 2.080 283 R HA -0.107 4.234 4.340 0.001 0.000 0.236 283 R C 2.428 178.827 176.300 0.165 0.000 1.137 283 R CA 1.563 57.732 56.100 0.114 0.000 0.943 283 R CB -0.238 30.093 30.300 0.053 0.000 0.846 283 R HN 0.183 nan 8.270 nan 0.000 0.431 284 K N 0.437 120.900 120.400 0.105 0.000 2.063 284 K HA -0.150 4.170 4.320 0.001 0.000 0.208 284 K C 2.018 178.679 176.600 0.103 0.000 1.048 284 K CA 1.507 57.849 56.287 0.091 0.000 0.928 284 K CB -0.098 32.438 32.500 0.060 0.000 0.713 284 K HN 0.169 nan 8.250 nan 0.000 0.442 285 A N 1.370 124.262 122.820 0.119 0.000 1.902 285 A HA -0.202 4.118 4.320 0.001 0.000 0.217 285 A C 2.011 179.683 177.584 0.147 0.000 1.181 285 A CA 1.289 53.394 52.037 0.114 0.000 0.623 285 A CB -1.060 18.013 19.000 0.121 0.000 0.818 285 A HN 0.741 nan 8.150 nan 0.000 0.443 286 W N 0.728 122.052 121.300 0.040 0.000 2.378 286 W HA -0.143 4.517 4.660 0.000 0.000 0.313 286 W C 1.884 178.417 176.519 0.023 0.000 1.197 286 W CA 1.856 59.228 57.345 0.045 0.000 1.304 286 W CB -0.292 29.237 29.460 0.116 0.000 1.148 286 W HN 0.528 nan 8.180 nan 0.000 0.494 287 E N 0.315 120.579 120.200 0.107 0.000 2.038 287 E HA -0.261 4.090 4.350 0.001 0.000 0.195 287 E C 1.893 178.472 176.600 -0.036 0.000 1.000 287 E CA 1.840 58.248 56.400 0.015 0.000 0.803 287 E CB -0.512 29.247 29.700 0.099 0.000 0.750 287 E HN 0.335 nan 8.360 nan 0.000 0.448 288 E N -0.410 119.801 120.200 0.019 0.000 2.409 288 E HA -0.083 4.268 4.350 0.001 0.000 0.198 288 E C 1.709 178.307 176.600 -0.003 0.000 1.024 288 E CA 0.517 56.960 56.400 0.072 0.000 0.861 288 E CB 0.085 29.841 29.700 0.093 0.000 0.788 288 E HN 0.285 nan 8.360 nan 0.000 0.521 289 G N 0.299 108.983 108.800 -0.194 0.000 2.939 289 G HA2 -0.091 3.870 3.960 0.001 0.000 0.210 289 G HA3 -0.091 3.870 3.960 0.001 0.000 0.210 289 G C 1.400 175.970 174.900 -0.551 0.000 1.160 289 G CA 0.126 44.978 45.100 -0.413 0.000 0.770 289 G HN 0.109 nan 8.290 nan 0.000 0.543 290 T N 1.290 115.593 114.554 -0.418 0.000 2.635 290 T HA -0.200 4.151 4.350 0.001 0.000 0.267 290 T C 2.096 176.658 174.700 -0.230 0.000 1.040 290 T CA 1.500 63.381 62.100 -0.365 0.000 1.156 290 T CB -0.400 68.339 68.868 -0.215 0.000 0.863 290 T HN 0.747 nan 8.240 nan 0.000 0.430 291 W N 1.761 122.971 121.300 -0.151 0.000 2.364 291 W HA -0.063 4.597 4.660 0.000 0.000 0.281 291 W C 1.408 177.864 176.519 -0.104 0.000 1.219 291 W CA 0.401 57.683 57.345 -0.106 0.000 1.220 291 W CB -1.345 28.068 29.460 -0.079 0.000 1.127 291 W HN 0.110 nan 8.180 nan 0.000 0.556 292 V N 2.226 121.575 119.914 -0.941 0.000 2.407 292 V HA -0.208 3.913 4.120 0.001 0.000 0.245 292 V C 2.868 178.706 176.094 -0.427 0.000 1.041 292 V CA 2.034 63.808 62.300 -0.877 0.000 1.040 292 V CB -0.811 30.400 31.823 -1.021 0.000 0.671 292 V HN 0.064 nan 8.190 nan 0.000 0.455 293 R N 0.029 120.295 120.500 -0.390 0.000 2.075 293 R HA -0.143 4.197 4.340 0.001 0.000 0.232 293 R C 2.312 178.515 176.300 -0.162 0.000 1.126 293 R CA 1.561 57.498 56.100 -0.271 0.000 0.963 293 R CB -0.296 29.803 30.300 -0.336 0.000 0.858 293 R HN 0.605 nan 8.270 nan 0.000 0.435 294 E N 0.725 120.845 120.200 -0.135 0.000 2.058 294 E HA -0.209 4.142 4.350 0.001 0.000 0.194 294 E C 2.083 178.674 176.600 -0.014 0.000 0.997 294 E CA 1.314 57.685 56.400 -0.049 0.000 0.801 294 E CB -0.155 29.540 29.700 -0.008 0.000 0.746 294 E HN 0.360 nan 8.360 nan 0.000 0.450 295 A N 1.445 124.258 122.820 -0.012 0.000 1.908 295 A HA -0.168 4.152 4.320 0.001 0.000 0.218 295 A C 2.396 179.990 177.584 0.016 0.000 1.181 295 A CA 1.851 53.904 52.037 0.026 0.000 0.627 295 A CB -0.709 18.315 19.000 0.039 0.000 0.818 295 A HN 0.309 nan 8.150 nan 0.000 0.445 296 A N -0.790 122.006 122.820 -0.039 0.000 1.969 296 A HA 0.038 4.359 4.320 0.001 0.000 0.218 296 A C 2.119 179.721 177.584 0.029 0.000 1.169 296 A CA 1.648 53.674 52.037 -0.018 0.000 0.635 296 A CB -0.533 18.424 19.000 -0.070 0.000 0.810 296 A HN 0.658 nan 8.150 nan 0.000 0.445 297 L N -0.147 121.079 121.223 0.005 0.000 1.988 297 L HA -0.019 4.321 4.340 0.001 0.000 0.207 297 L C 2.691 179.579 176.870 0.030 0.000 1.071 297 L CA 2.318 57.165 54.840 0.011 0.000 0.744 297 L CB -0.943 41.113 42.059 -0.004 0.000 0.893 297 L HN 0.314 nan 8.230 nan 0.000 0.433 298 A N -1.326 121.517 122.820 0.039 0.000 1.908 298 A HA -0.344 3.976 4.320 0.001 0.000 0.218 298 A C 2.316 179.935 177.584 0.058 0.000 1.181 298 A CA 2.080 54.143 52.037 0.043 0.000 0.627 298 A CB -1.202 17.828 19.000 0.050 0.000 0.818 298 A HN 0.781 nan 8.150 nan 0.000 0.445 299 H N -0.481 118.586 119.070 -0.004 0.000 2.423 299 H HA 0.147 4.703 4.556 0.001 0.000 0.297 299 H C 2.101 177.426 175.328 -0.006 0.000 1.075 299 H CA 1.549 57.595 56.048 -0.004 0.000 1.342 299 H CB -0.141 29.617 29.762 -0.005 0.000 1.395 299 H HN 0.403 nan 8.280 nan 0.000 0.530 300 A N 0.291 123.133 122.820 0.037 0.000 1.930 300 A HA -0.164 4.156 4.320 0.001 0.000 0.217 300 A C 2.174 179.726 177.584 -0.054 0.000 1.175 300 A CA 1.510 53.540 52.037 -0.012 0.000 0.627 300 A CB -0.406 18.609 19.000 0.025 0.000 0.815 300 A HN 0.619 nan 8.150 nan 0.000 0.443 301 Q N -0.173 119.605 119.800 -0.037 0.000 2.437 301 Q HA -0.030 4.311 4.340 0.001 0.000 0.210 301 Q C 0.293 176.258 176.000 -0.058 0.000 0.972 301 Q CA 0.682 56.464 55.803 -0.036 0.000 0.903 301 Q CB 0.005 28.734 28.738 -0.016 0.000 0.967 301 Q HN 0.591 nan 8.270 nan 0.000 0.486 302 K N 0.000 120.337 120.400 -0.106 0.000 2.780 302 K HA 0.000 4.320 4.320 0.001 0.000 0.191 302 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 302 K CB 0.000 32.410 32.500 -0.149 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543