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 3a5m_1_C DATA FIRST_RESID 6 DATA SEQUENCE QALVIDNGSG MCKAGFAGDD APRAVFPSIV GRPRHTGVMV XXXXXDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEXGI VTNWDDMEKI WHHTFYNELR VAPEEHPVLL DATA SEQUENCE TEAILNPKAN REKMTQIMFE TFNTPAMYVA IQAVLSLYAS GRTTGIVMDS DATA SEQUENCE GDGVSHTVPI YEGYALPHAI LRLDLAGRDL TDYMMKILTE RGYSFTTTAA DATA SEQUENCE AAIVRDIKEK LAYVALDFEA EMQTAASSSA LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPEALFQPS FLGMESAGIH ETTYNSIMKC DVDIRKDLYG NVVLSGGTTM DATA SEQUENCE FPGIADRMNK ELTALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WISKEEYDES GPSIVHRKCF 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.205 176.000 0.341 0.000 1.003 6 Q CA 0.000 55.971 55.803 0.279 0.000 1.022 6 Q CB 0.000 28.938 28.738 0.333 0.000 1.108 7 A N 3.219 126.187 122.820 0.247 0.000 2.304 7 A HA 0.817 5.134 4.320 -0.006 0.000 0.271 7 A C -0.665 176.974 177.584 0.092 0.000 1.091 7 A CA -0.305 51.845 52.037 0.189 0.000 0.812 7 A CB 0.572 19.723 19.000 0.251 0.000 1.056 7 A HN 0.626 nan 8.150 nan 0.000 0.489 8 L N 1.085 122.307 121.223 -0.002 0.000 2.334 8 L HA 0.610 4.946 4.340 -0.006 0.000 0.273 8 L C -0.876 175.948 176.870 -0.077 0.000 1.013 8 L CA -0.976 53.793 54.840 -0.118 0.000 0.816 8 L CB 1.814 43.767 42.059 -0.177 0.000 1.278 8 L HN 0.387 nan 8.230 nan 0.000 0.431 9 V N 3.466 123.328 119.914 -0.086 0.000 2.444 9 V HA 0.497 4.613 4.120 -0.006 0.000 0.294 9 V C -0.203 175.923 176.094 0.053 0.000 1.022 9 V CA -0.306 61.906 62.300 -0.147 0.000 0.850 9 V CB 1.902 33.353 31.823 -0.620 0.000 0.992 9 V HN 0.496 nan 8.190 nan 0.000 0.426 10 I N 3.538 124.118 120.570 0.016 0.000 2.436 10 I HA 0.442 4.609 4.170 -0.006 0.000 0.289 10 I C -1.059 175.125 176.117 0.111 0.000 1.010 10 I CA -0.376 60.979 61.300 0.093 0.000 1.098 10 I CB 2.149 40.163 38.000 0.024 0.000 1.266 10 I HN 0.526 nan 8.210 nan 0.000 0.434 11 D N 5.622 126.126 120.400 0.173 0.000 2.472 11 D HA 0.223 4.860 4.640 -0.006 0.000 0.234 11 D C -0.515 175.827 176.300 0.069 0.000 1.088 11 D CA -0.423 53.657 54.000 0.134 0.000 0.882 11 D CB 0.506 41.426 40.800 0.200 0.000 1.037 11 D HN 0.370 nan 8.370 nan 0.000 0.520 12 N N 2.364 121.109 118.700 0.075 0.000 2.508 12 N HA 0.363 5.099 4.740 -0.006 0.000 0.253 12 N C 0.408 175.905 175.510 -0.022 0.000 1.145 12 N CA -0.344 52.713 53.050 0.013 0.000 0.973 12 N CB 1.088 39.615 38.487 0.067 0.000 1.305 12 N HN 0.393 nan 8.380 nan 0.000 0.506 13 G N 0.061 108.829 108.800 -0.054 0.000 2.527 13 G HA2 0.022 3.978 3.960 -0.006 0.000 0.248 13 G HA3 0.022 3.978 3.960 -0.006 0.000 0.248 13 G C 0.819 175.683 174.900 -0.059 0.000 1.231 13 G CA -0.646 44.429 45.100 -0.041 0.000 0.838 13 G HN 0.429 nan 8.290 nan 0.000 0.570 14 S N 0.980 116.658 115.700 -0.037 0.000 2.383 14 S HA -0.128 4.339 4.470 -0.006 0.000 0.229 14 S C 2.272 176.857 174.600 -0.026 0.000 1.030 14 S CA 1.568 59.747 58.200 -0.035 0.000 1.002 14 S CB -0.095 63.088 63.200 -0.028 0.000 0.829 14 S HN 0.828 nan 8.310 nan 0.000 0.467 15 G N -0.141 108.640 108.800 -0.032 0.000 2.645 15 G HA2 0.316 4.273 3.960 -0.006 0.000 0.207 15 G HA3 0.316 4.273 3.960 -0.006 0.000 0.207 15 G C 0.285 175.158 174.900 -0.044 0.000 1.145 15 G CA -0.062 45.026 45.100 -0.021 0.000 0.831 15 G HN 0.231 nan 8.290 nan 0.000 0.563 16 M N 0.562 120.115 119.600 -0.077 0.000 2.395 16 M HA 0.366 4.842 4.480 -0.006 0.000 0.307 16 M C -1.130 175.030 176.300 -0.234 0.000 1.091 16 M CA -0.955 54.260 55.300 -0.142 0.000 0.919 16 M CB 1.519 34.079 32.600 -0.068 0.000 1.662 16 M HN 0.085 nan 8.290 nan 0.000 0.440 17 C N 3.863 122.864 119.300 -0.498 0.000 2.350 17 C HA 0.690 5.147 4.460 -0.006 0.000 0.348 17 C C -0.299 174.402 174.990 -0.483 0.000 1.260 17 C CA -0.271 58.407 59.018 -0.566 0.000 1.966 17 C CB 0.098 27.275 27.740 -0.938 0.000 2.380 17 C HN 0.825 nan 8.230 nan 0.000 0.535 18 K N 3.716 123.977 120.400 -0.232 0.000 2.323 18 K HA 0.795 5.111 4.320 -0.006 0.000 0.259 18 K C -0.545 176.002 176.600 -0.089 0.000 0.947 18 K CA 0.121 56.273 56.287 -0.225 0.000 0.819 18 K CB 1.755 34.161 32.500 -0.156 0.000 1.109 18 K HN 0.917 nan 8.250 nan 0.000 0.429 19 A N 1.416 124.134 122.820 -0.171 0.000 2.498 19 A HA 0.949 5.265 4.320 -0.006 0.000 0.298 19 A C -0.487 177.034 177.584 -0.105 0.000 1.075 19 A CA -0.171 51.872 52.037 0.011 0.000 0.714 19 A CB 1.784 20.783 19.000 -0.001 0.000 1.299 19 A HN 0.711 nan 8.150 nan 0.000 0.407 20 G N -0.654 108.194 108.800 0.080 0.000 2.348 20 G HA2 0.539 4.496 3.960 -0.006 0.000 0.296 20 G HA3 0.539 4.496 3.960 -0.006 0.000 0.296 20 G C -1.904 172.967 174.900 -0.048 0.000 1.258 20 G CA -0.588 44.529 45.100 0.028 0.000 0.868 20 G HN 0.634 nan 8.290 nan 0.000 0.488 21 F N 1.475 121.631 119.950 0.344 0.000 2.467 21 F HA 0.675 5.199 4.527 -0.005 0.000 0.336 21 F C 0.942 176.850 175.800 0.181 0.000 1.123 21 F CA -0.262 57.839 58.000 0.168 0.000 0.964 21 F CB 2.105 41.154 39.000 0.082 0.000 1.136 21 F HN 0.688 nan 8.300 nan 0.000 0.447 22 A N 2.257 125.179 122.820 0.171 0.000 2.567 22 A HA 0.395 4.711 4.320 -0.006 0.000 0.240 22 A C 1.265 178.913 177.584 0.108 0.000 1.053 22 A CA 1.064 53.117 52.037 0.028 0.000 0.755 22 A CB -0.743 18.258 19.000 0.000 0.000 0.978 22 A HN 1.616 nan 8.150 nan 0.000 0.507 23 G N 2.099 110.936 108.800 0.063 0.000 2.238 23 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.217 23 G HA3 -0.158 3.799 3.960 -0.006 0.000 0.217 23 G C -0.082 174.901 174.900 0.137 0.000 0.996 23 G CA 0.247 45.396 45.100 0.082 0.000 0.632 23 G HN 0.794 nan 8.290 nan 0.000 0.503 24 D N 0.955 121.507 120.400 0.253 0.000 2.283 24 D HA 0.475 5.111 4.640 -0.006 0.000 0.248 24 D C 0.903 177.410 176.300 0.344 0.000 1.072 24 D CA 0.190 54.360 54.000 0.283 0.000 0.929 24 D CB 1.100 42.115 40.800 0.358 0.000 1.182 24 D HN 0.296 nan 8.370 nan 0.000 0.433 25 D N -0.750 119.789 120.400 0.233 0.000 2.342 25 D HA 0.328 4.965 4.640 -0.006 0.000 0.221 25 D C -0.389 176.052 176.300 0.234 0.000 1.101 25 D CA -0.452 53.688 54.000 0.234 0.000 0.837 25 D CB 0.099 40.979 40.800 0.132 0.000 0.938 25 D HN 0.299 nan 8.370 nan 0.000 0.508 26 A N 0.443 123.336 122.820 0.121 0.000 2.594 26 A HA 0.568 4.884 4.320 -0.006 0.000 0.296 26 A C -3.022 173.986 177.584 -0.959 0.000 1.061 26 A CA -1.380 50.509 52.037 -0.247 0.000 0.689 26 A CB 1.169 20.084 19.000 -0.143 0.000 1.280 26 A HN -0.042 nan 8.150 nan 0.000 0.406 27 P HA 0.181 nan 4.420 nan 0.000 0.268 27 P C 0.277 177.113 177.300 -0.773 0.000 1.204 27 P CA -0.023 62.046 63.100 -1.718 0.000 0.768 27 P CB 1.008 31.683 31.700 -1.708 0.000 0.842 28 R N 3.070 123.286 120.500 -0.473 0.000 2.148 28 R HA 0.142 4.478 4.340 -0.006 0.000 0.223 28 R C 0.277 176.486 176.300 -0.152 0.000 1.088 28 R CA 1.056 57.052 56.100 -0.173 0.000 0.985 28 R CB -0.411 29.924 30.300 0.059 0.000 0.880 28 R HN 0.610 nan 8.270 nan 0.000 0.451 29 A N -0.415 122.289 122.820 -0.193 0.000 2.408 29 A HA 0.620 4.937 4.320 -0.006 0.000 0.295 29 A C -1.574 175.971 177.584 -0.065 0.000 1.040 29 A CA -0.695 51.315 52.037 -0.046 0.000 0.707 29 A CB 1.978 21.017 19.000 0.064 0.000 1.235 29 A HN -0.029 nan 8.150 nan 0.000 0.418 30 V N 3.372 123.281 119.914 -0.008 0.000 2.443 30 V HA 0.728 4.845 4.120 -0.006 0.000 0.293 30 V C -0.929 175.232 176.094 0.113 0.000 1.021 30 V CA -0.351 61.913 62.300 -0.060 0.000 0.848 30 V CB 0.575 32.326 31.823 -0.120 0.000 0.998 30 V HN 0.949 nan 8.190 nan 0.000 0.424 31 F N 3.873 123.812 119.950 -0.019 0.000 2.631 31 F HA 0.892 5.416 4.527 -0.006 0.000 0.308 31 F C -3.182 172.617 175.800 -0.003 0.000 1.097 31 F CA -3.205 54.798 58.000 0.004 0.000 0.952 31 F CB 1.574 40.598 39.000 0.041 0.000 1.307 31 F HN 0.216 nan 8.300 nan 0.000 0.450 32 P HA 0.052 nan 4.420 nan 0.000 0.268 32 P C -0.250 177.065 177.300 0.026 0.000 1.204 32 P CA -0.025 63.101 63.100 0.044 0.000 0.768 32 P CB 1.158 32.908 31.700 0.084 0.000 0.842 33 S N 3.868 119.535 115.700 -0.055 0.000 4.087 33 S HA 0.314 4.781 4.470 -0.006 0.000 0.213 33 S C -0.252 174.327 174.600 -0.035 0.000 1.415 33 S CA -0.431 57.719 58.200 -0.084 0.000 0.893 33 S CB -1.683 61.435 63.200 -0.137 0.000 1.529 33 S HN 0.217 nan 8.310 nan 0.000 0.457 34 I N 3.109 123.656 120.570 -0.039 0.000 2.499 34 I HA 0.401 4.568 4.170 -0.006 0.000 0.288 34 I C -0.897 175.127 176.117 -0.154 0.000 1.048 34 I CA -0.948 60.255 61.300 -0.162 0.000 1.062 34 I CB 2.378 40.296 38.000 -0.137 0.000 1.238 34 I HN 0.059 nan 8.210 nan 0.000 0.426 35 V N 4.483 124.270 119.914 -0.212 0.000 2.417 35 V HA 0.668 4.785 4.120 -0.006 0.000 0.291 35 V C 0.434 176.447 176.094 -0.136 0.000 1.024 35 V CA -0.488 61.726 62.300 -0.143 0.000 0.861 35 V CB 1.628 33.379 31.823 -0.121 0.000 0.985 35 V HN 0.888 nan 8.190 nan 0.000 0.436 36 G N 4.257 113.029 108.800 -0.046 0.000 2.417 36 G HA2 0.716 4.672 3.960 -0.006 0.000 0.320 36 G HA3 0.716 4.672 3.960 -0.006 0.000 0.320 36 G C -0.682 174.253 174.900 0.059 0.000 1.204 36 G CA -0.642 44.452 45.100 -0.009 0.000 0.923 36 G HN 0.614 nan 8.290 nan 0.000 0.466 37 R N 2.332 122.838 120.500 0.009 0.000 2.740 37 R HA 0.458 4.794 4.340 -0.006 0.000 0.282 37 R C -2.624 173.681 176.300 0.008 0.000 0.969 37 R CA -1.758 54.355 56.100 0.022 0.000 0.918 37 R CB 2.456 32.746 30.300 -0.017 0.000 1.175 37 R HN 0.303 nan 8.270 nan 0.000 0.464 38 P HA 0.001 nan 4.420 nan 0.000 0.264 38 P C -0.203 177.048 177.300 -0.081 0.000 1.183 38 P CA 0.226 63.323 63.100 -0.006 0.000 0.763 38 P CB 0.677 32.394 31.700 0.028 0.000 0.807 39 R N 1.707 122.102 120.500 -0.175 0.000 2.073 39 R HA -0.026 4.310 4.340 -0.006 0.000 0.229 39 R C 0.498 176.499 176.300 -0.498 0.000 1.120 39 R CA 1.030 56.901 56.100 -0.382 0.000 0.967 39 R CB -0.174 29.765 30.300 -0.601 0.000 0.862 39 R HN 0.644 nan 8.270 nan 0.000 0.436 40 H N 0.407 119.483 119.070 0.009 0.000 2.673 40 H HA 0.207 4.759 4.556 -0.005 0.000 0.293 40 H C 0.083 175.418 175.328 0.012 0.000 1.065 40 H CA -0.426 55.628 56.048 0.009 0.000 1.236 40 H CB 0.619 30.386 29.762 0.007 0.000 1.389 40 H HN 0.236 nan 8.280 nan 0.000 0.481 41 T N 0.296 114.893 114.554 0.072 0.000 2.940 41 T HA 0.340 4.686 4.350 -0.006 0.000 0.309 41 T C 1.483 176.219 174.700 0.060 0.000 1.056 41 T CA 0.667 62.796 62.100 0.049 0.000 1.137 41 T CB 0.065 nan 68.868 nan 0.000 0.976 41 T HN 0.688 nan 8.240 nan 0.000 0.547 42 G N 0.609 109.436 108.800 0.046 0.000 2.234 42 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.260 42 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.260 42 G C 1.236 176.157 174.900 0.036 0.000 0.987 42 G CA 1.054 46.175 45.100 0.035 0.000 0.625 42 G HN 1.919 nan 8.290 nan 0.000 0.532 43 V N -2.417 117.526 119.914 0.048 0.000 3.174 43 V HA 0.639 4.755 4.120 -0.006 0.000 0.254 43 V C 1.102 177.215 176.094 0.033 0.000 1.120 43 V CA 1.743 64.065 62.300 0.036 0.000 1.114 43 V CB 0.161 32.003 31.823 0.032 0.000 0.756 43 V HN 0.618 nan 8.190 nan 0.000 0.467 44 M N 0.178 119.804 119.600 0.043 0.000 2.572 44 M HA 0.602 5.078 4.480 -0.006 0.000 0.299 44 M C -0.592 175.733 176.300 0.043 0.000 1.205 44 M CA -0.549 54.775 55.300 0.040 0.000 0.876 44 M CB 2.501 35.129 32.600 0.046 0.000 1.728 44 M HN -0.009 nan 8.290 nan 0.000 0.458 52 S N -1.108 114.479 115.700 -0.190 0.000 2.565 52 S HA 0.700 5.166 4.470 -0.006 0.000 0.269 52 S C -2.183 172.162 174.600 -0.426 0.000 1.153 52 S CA -0.767 57.336 58.200 -0.163 0.000 0.835 52 S CB 1.845 64.985 63.200 -0.101 0.000 1.122 52 S HN 0.392 nan 8.310 nan 0.000 0.462 53 Y N -0.208 120.054 120.300 -0.063 0.000 2.524 53 Y HA 0.743 5.289 4.550 -0.006 0.000 0.347 53 Y C -0.401 175.416 175.900 -0.139 0.000 1.005 53 Y CA -0.936 57.115 58.100 -0.081 0.000 1.025 53 Y CB 2.279 40.697 38.460 -0.071 0.000 1.275 53 Y HN 0.700 nan 8.280 nan 0.000 0.460 54 V N 1.514 121.374 119.914 -0.091 0.000 2.823 54 V HA 0.867 4.983 4.120 -0.006 0.000 0.312 54 V C 0.418 176.307 176.094 -0.342 0.000 1.072 54 V CA -0.181 61.947 62.300 -0.286 0.000 0.937 54 V CB 1.250 32.758 31.823 -0.525 0.000 1.013 54 V HN 1.121 nan 8.190 nan 0.000 0.430 55 G N 3.002 111.712 108.800 -0.151 0.000 2.512 55 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.254 55 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.254 55 G C 0.438 175.345 174.900 0.011 0.000 1.199 55 G CA 0.503 45.604 45.100 0.001 0.000 0.941 55 G HN 0.628 nan 8.290 nan 0.000 0.569 56 D N 0.420 120.843 120.400 0.039 0.000 2.123 56 D HA -0.069 4.568 4.640 -0.006 0.000 0.196 56 D C 2.127 178.430 176.300 0.005 0.000 0.992 56 D CA 1.587 55.607 54.000 0.034 0.000 0.833 56 D CB -0.250 40.580 40.800 0.049 0.000 0.954 56 D HN 0.624 nan 8.370 nan 0.000 0.455 57 E N 0.476 120.679 120.200 0.006 0.000 2.085 57 E HA -0.192 4.154 4.350 -0.006 0.000 0.194 57 E C 2.085 178.647 176.600 -0.063 0.000 0.994 57 E CA 1.008 57.406 56.400 -0.004 0.000 0.801 57 E CB 0.002 29.757 29.700 0.092 0.000 0.743 57 E HN 0.180 nan 8.360 nan 0.000 0.453 58 A N 0.709 123.514 122.820 -0.026 0.000 1.917 58 A HA -0.300 4.017 4.320 -0.006 0.000 0.219 58 A C 2.084 179.624 177.584 -0.072 0.000 1.182 58 A CA 1.990 53.996 52.037 -0.051 0.000 0.633 58 A CB -0.587 18.385 19.000 -0.047 0.000 0.819 58 A HN 0.225 nan 8.150 nan 0.000 0.448 59 Q N 0.169 119.945 119.800 -0.040 0.000 2.083 59 Q HA -0.078 4.259 4.340 -0.006 0.000 0.198 59 Q C 2.213 178.194 176.000 -0.031 0.000 0.969 59 Q CA 2.080 57.872 55.803 -0.019 0.000 0.838 59 Q CB -0.453 28.293 28.738 0.012 0.000 0.900 59 Q HN 0.585 nan 8.270 nan 0.000 0.436 60 S N 0.814 116.489 115.700 -0.041 0.000 2.359 60 S HA -0.176 4.290 4.470 -0.006 0.000 0.223 60 S C 1.265 175.817 174.600 -0.080 0.000 1.039 60 S CA 1.835 60.005 58.200 -0.051 0.000 1.042 60 S CB -0.276 62.891 63.200 -0.055 0.000 0.915 60 S HN 0.417 nan 8.310 nan 0.000 0.439 61 K N 1.425 121.742 120.400 -0.139 0.000 2.469 61 K HA 0.137 4.454 4.320 -0.006 0.000 0.201 61 K C 1.821 178.341 176.600 -0.133 0.000 1.028 61 K CA -0.193 55.989 56.287 -0.176 0.000 1.170 61 K CB 0.052 32.346 32.500 -0.344 0.000 0.874 61 K HN 0.362 nan 8.250 nan 0.000 0.507 62 R N 0.675 121.124 120.500 -0.085 0.000 2.159 62 R HA -0.124 4.213 4.340 -0.006 0.000 0.237 62 R C 1.759 178.034 176.300 -0.042 0.000 1.131 62 R CA 1.743 57.809 56.100 -0.057 0.000 0.982 62 R CB -0.676 29.609 30.300 -0.025 0.000 0.868 62 R HN 0.205 nan 8.270 nan 0.000 0.453 63 G N 2.413 111.191 108.800 -0.037 0.000 2.442 63 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.219 63 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.219 63 G C 1.539 176.428 174.900 -0.019 0.000 1.141 63 G CA 1.126 46.214 45.100 -0.020 0.000 0.763 63 G HN 0.601 nan 8.290 nan 0.000 0.554 64 I N -2.310 118.237 120.570 -0.039 0.000 3.976 64 I HA 0.503 4.670 4.170 -0.006 0.000 0.337 64 I C -0.190 175.896 176.117 -0.051 0.000 1.359 64 I CA -0.377 60.906 61.300 -0.029 0.000 1.098 64 I CB 0.195 38.180 38.000 -0.024 0.000 1.027 64 I HN -0.127 nan 8.210 nan 0.000 0.394 65 L N 0.947 122.131 121.223 -0.065 0.000 2.342 65 L HA 0.527 4.863 4.340 -0.006 0.000 0.271 65 L C -0.149 176.681 176.870 -0.067 0.000 1.008 65 L CA -0.705 54.096 54.840 -0.064 0.000 0.818 65 L CB 2.092 44.110 42.059 -0.069 0.000 1.296 65 L HN -0.030 nan 8.230 nan 0.000 0.427 66 T N 3.462 117.973 114.554 -0.072 0.000 2.780 66 T HA 0.442 4.789 4.350 -0.006 0.000 0.294 66 T C -0.069 174.579 174.700 -0.087 0.000 0.949 66 T CA -0.280 61.779 62.100 -0.067 0.000 1.074 66 T CB 0.438 69.267 68.868 -0.065 0.000 0.910 66 T HN 0.237 nan 8.240 nan 0.000 0.501 67 L N 3.874 125.033 121.223 -0.106 0.000 2.295 67 L HA 0.558 4.895 4.340 -0.006 0.000 0.285 67 L C 0.371 177.021 176.870 -0.368 0.000 1.035 67 L CA -0.662 54.038 54.840 -0.233 0.000 0.806 67 L CB 1.402 43.334 42.059 -0.212 0.000 1.214 67 L HN 0.459 nan 8.230 nan 0.000 0.426 68 K N 2.538 122.619 120.400 -0.531 0.000 2.435 68 K HA 0.507 4.824 4.320 -0.006 0.000 0.251 68 K C -1.779 174.356 176.600 -0.774 0.000 0.954 68 K CA -0.781 55.203 56.287 -0.507 0.000 0.820 68 K CB 2.568 34.949 32.500 -0.198 0.000 1.292 68 K HN 0.250 nan 8.250 nan 0.000 0.436 69 Y N 1.501 121.759 120.300 -0.069 0.000 2.464 69 Y HA 0.228 4.780 4.550 0.004 0.000 0.326 69 Y C -1.686 174.142 175.900 -0.119 0.000 0.969 69 Y CA -2.491 55.556 58.100 -0.087 0.000 1.270 69 Y CB 0.721 39.138 38.460 -0.072 0.000 1.103 69 Y HN 0.464 nan 8.280 nan 0.000 0.491 70 P HA -0.008 nan 4.420 nan 0.000 0.233 70 P C -0.009 177.172 177.300 -0.199 0.000 1.167 70 P CA 1.083 64.078 63.100 -0.176 0.000 0.770 70 P CB 0.929 32.471 31.700 -0.264 0.000 0.837 71 I N -0.069 120.423 120.570 -0.129 0.000 2.389 71 I HA 0.329 4.496 4.170 -0.006 0.000 0.288 71 I C 0.385 176.467 176.117 -0.058 0.000 0.999 71 I CA -0.813 60.414 61.300 -0.122 0.000 1.129 71 I CB 1.872 39.798 38.000 -0.123 0.000 1.288 71 I HN -0.188 nan 8.210 nan 0.000 0.444 75 I N 2.743 123.312 120.570 -0.002 0.000 2.353 75 I HA 0.394 4.560 4.170 -0.006 0.000 0.293 75 I C 0.624 176.685 176.117 -0.093 0.000 0.992 75 I CA -1.003 60.292 61.300 -0.008 0.000 1.268 75 I CB 1.336 39.349 38.000 0.022 0.000 1.387 75 I HN -0.243 nan 8.210 nan 0.000 0.478 76 V N 6.237 126.046 119.914 -0.175 0.000 2.529 76 V HA 0.034 4.150 4.120 -0.006 0.000 0.292 76 V C 1.453 177.313 176.094 -0.390 0.000 1.028 76 V CA 0.380 62.413 62.300 -0.445 0.000 1.074 76 V CB 0.556 31.789 31.823 -0.984 0.000 0.958 76 V HN 0.991 nan 8.190 nan 0.000 0.481 77 T N 0.019 114.371 114.554 -0.336 0.000 3.044 77 T HA 0.179 4.525 4.350 -0.006 0.000 0.260 77 T C 0.518 175.077 174.700 -0.235 0.000 1.019 77 T CA -0.188 61.788 62.100 -0.207 0.000 0.921 77 T CB 0.012 68.819 68.868 -0.102 0.000 1.053 77 T HN 0.544 nan 8.240 nan 0.000 0.533 78 N N -0.557 117.900 118.700 -0.404 0.000 2.572 78 N HA 0.154 4.890 4.740 -0.006 0.000 0.287 78 N C -0.996 174.288 175.510 -0.377 0.000 1.136 78 N CA -0.440 52.446 53.050 -0.274 0.000 0.900 78 N CB 1.101 39.501 38.487 -0.144 0.000 1.484 78 N HN 0.197 nan 8.380 nan 0.000 0.526 79 W N 1.750 123.054 121.300 0.006 0.000 2.518 79 W HA 0.085 4.743 4.660 -0.002 0.000 0.273 79 W C 1.604 178.136 176.519 0.023 0.000 1.247 79 W CA 0.174 57.532 57.345 0.023 0.000 1.288 79 W CB 0.402 29.904 29.460 0.070 0.000 1.107 79 W HN 0.497 nan 8.180 nan 0.000 0.586 80 D N 0.266 120.773 120.400 0.178 0.000 2.149 80 D HA -0.151 4.485 4.640 -0.006 0.000 0.201 80 D C 1.321 177.651 176.300 0.050 0.000 0.972 80 D CA 1.395 55.464 54.000 0.116 0.000 0.835 80 D CB -0.411 40.433 40.800 0.074 0.000 0.966 80 D HN 0.138 nan 8.370 nan 0.000 0.476 81 D N 0.425 120.810 120.400 -0.024 0.000 2.117 81 D HA -0.116 4.521 4.640 -0.006 0.000 0.198 81 D C 1.989 178.205 176.300 -0.141 0.000 0.982 81 D CA 0.516 54.465 54.000 -0.084 0.000 0.828 81 D CB -0.265 40.458 40.800 -0.129 0.000 0.967 81 D HN 0.044 nan 8.370 nan 0.000 0.464 82 M N 0.988 120.445 119.600 -0.237 0.000 2.082 82 M HA -0.178 4.299 4.480 -0.006 0.000 0.258 82 M C 1.761 177.871 176.300 -0.317 0.000 1.069 82 M CA 1.585 56.604 55.300 -0.469 0.000 1.102 82 M CB -0.262 31.938 32.600 -0.666 0.000 1.336 82 M HN -0.033 nan 8.290 nan 0.000 0.404 83 E N -0.774 119.488 120.200 0.104 0.000 2.118 83 E HA -0.222 4.125 4.350 -0.006 0.000 0.195 83 E C 1.915 178.764 176.600 0.415 0.000 0.992 83 E CA 1.052 57.716 56.400 0.440 0.000 0.804 83 E CB 0.010 29.942 29.700 0.387 0.000 0.741 83 E HN 0.375 nan 8.360 nan 0.000 0.458 84 K N 0.559 121.077 120.400 0.196 0.000 2.032 84 K HA -0.159 4.157 4.320 -0.006 0.000 0.209 84 K C 2.084 178.796 176.600 0.187 0.000 1.048 84 K CA 0.872 57.262 56.287 0.172 0.000 0.927 84 K CB -0.413 32.114 32.500 0.044 0.000 0.712 84 K HN 0.194 nan 8.250 nan 0.000 0.441 85 I N -0.001 120.594 120.570 0.042 0.000 2.163 85 I HA -0.280 3.887 4.170 -0.006 0.000 0.243 85 I C 2.373 178.567 176.117 0.128 0.000 1.085 85 I CA 1.276 62.604 61.300 0.046 0.000 1.347 85 I CB -1.218 36.675 38.000 -0.179 0.000 1.044 85 I HN 0.204 nan 8.210 nan 0.000 0.408 86 W N 0.618 121.963 121.300 0.075 0.000 2.388 86 W HA -0.170 4.488 4.660 -0.003 0.000 0.294 86 W C 2.761 179.090 176.519 -0.317 0.000 1.212 86 W CA 1.073 58.251 57.345 -0.280 0.000 1.271 86 W CB -1.471 27.801 29.460 -0.314 0.000 1.126 86 W HN 0.353 nan 8.180 nan 0.000 0.535 87 H N -0.572 118.725 119.070 0.378 0.000 2.293 87 H HA -0.214 4.338 4.556 -0.006 0.000 0.300 87 H C 2.128 177.671 175.328 0.358 0.000 1.082 87 H CA 2.448 58.825 56.048 0.548 0.000 1.308 87 H CB -0.532 29.575 29.762 0.574 0.000 1.375 87 H HN 0.191 nan 8.280 nan 0.000 0.495 88 H N 0.043 119.267 119.070 0.256 0.000 2.387 88 H HA -0.096 4.457 4.556 -0.005 0.000 0.299 88 H C 2.052 177.292 175.328 -0.147 0.000 1.099 88 H CA 2.457 58.531 56.048 0.043 0.000 1.315 88 H CB -0.076 29.644 29.762 -0.071 0.000 1.380 88 H HN 0.264 nan 8.280 nan 0.000 0.513 89 T N 0.000 114.482 114.554 -0.121 0.000 2.652 89 T HA -0.185 4.161 4.350 -0.006 0.000 0.267 89 T C 1.783 176.267 174.700 -0.359 0.000 1.039 89 T CA 1.823 63.786 62.100 -0.227 0.000 1.153 89 T CB -0.608 68.152 68.868 -0.180 0.000 0.863 89 T HN 0.299 nan 8.240 nan 0.000 0.428 90 F N -0.439 119.338 119.950 -0.288 0.000 2.113 90 F HA -0.040 4.484 4.527 -0.005 0.000 0.297 90 F C 2.234 177.715 175.800 -0.531 0.000 1.103 90 F CA 1.032 58.724 58.000 -0.512 0.000 1.248 90 F CB -0.347 38.175 39.000 -0.796 0.000 0.999 90 F HN 0.178 nan 8.300 nan 0.000 0.475 91 Y N -0.783 119.454 120.300 -0.105 0.000 2.389 91 Y HA -0.002 4.544 4.550 -0.006 0.000 0.292 91 Y C 1.852 177.662 175.900 -0.151 0.000 1.117 91 Y CA 0.993 59.015 58.100 -0.130 0.000 1.195 91 Y CB -0.370 37.963 38.460 -0.212 0.000 1.076 91 Y HN -0.023 nan 8.280 nan 0.000 0.548 92 N N -0.989 117.615 118.700 -0.160 0.000 2.439 92 N HA -0.064 4.673 4.740 -0.006 0.000 0.176 92 N C 1.444 176.741 175.510 -0.356 0.000 1.029 92 N CA 0.686 53.556 53.050 -0.300 0.000 0.886 92 N CB 0.237 38.393 38.487 -0.551 0.000 1.057 92 N HN 0.157 nan 8.380 nan 0.000 0.437 93 E N 0.967 120.891 120.200 -0.460 0.000 2.038 93 E HA 0.083 4.429 4.350 -0.006 0.000 0.190 93 E C 1.907 178.425 176.600 -0.137 0.000 0.967 93 E CA 0.626 56.847 56.400 -0.299 0.000 0.816 93 E CB -0.211 29.296 29.700 -0.322 0.000 0.784 93 E HN 0.284 nan 8.360 nan 0.000 0.456 94 L N 0.336 121.476 121.223 -0.139 0.000 2.313 94 L HA 0.103 4.440 4.340 -0.006 0.000 0.214 94 L C 0.302 177.205 176.870 0.054 0.000 1.119 94 L CA 0.155 54.960 54.840 -0.059 0.000 0.809 94 L CB -0.225 41.677 42.059 -0.261 0.000 0.933 94 L HN 0.071 nan 8.230 nan 0.000 0.449 95 R N 0.498 120.985 120.500 -0.021 0.000 3.152 95 R HA -0.116 4.220 4.340 -0.006 0.000 0.252 95 R C -0.769 175.555 176.300 0.040 0.000 0.930 95 R CA 0.554 56.665 56.100 0.018 0.000 0.642 95 R CB -2.204 28.123 30.300 0.046 0.000 1.205 95 R HN 0.333 nan 8.270 nan 0.000 0.452 96 V N -3.376 116.508 119.914 -0.050 0.000 3.074 96 V HA 0.924 5.040 4.120 -0.006 0.000 0.314 96 V C 0.175 176.182 176.094 -0.145 0.000 1.117 96 V CA -0.693 61.603 62.300 -0.006 0.000 1.014 96 V CB 2.391 34.187 31.823 -0.046 0.000 1.057 96 V HN 0.316 nan 8.190 nan 0.000 0.438 97 A N 2.757 125.564 122.820 -0.022 0.000 2.279 97 A HA 0.716 5.032 4.320 -0.006 0.000 0.306 97 A C -1.360 176.121 177.584 -0.173 0.000 1.300 97 A CA -1.470 50.510 52.037 -0.096 0.000 0.925 97 A CB 0.264 19.256 19.000 -0.013 0.000 1.152 97 A HN 0.805 nan 8.150 nan 0.000 0.544 98 P HA -0.168 nan 4.420 nan 0.000 0.226 98 P C 1.039 178.110 177.300 -0.381 0.000 1.153 98 P CA 1.019 63.720 63.100 -0.664 0.000 0.777 98 P CB 0.201 30.985 31.700 -1.526 0.000 0.794 99 E N 0.361 120.418 120.200 -0.238 0.000 2.409 99 E HA -0.165 4.182 4.350 -0.006 0.000 0.198 99 E C 0.804 177.284 176.600 -0.200 0.000 1.024 99 E CA 0.996 57.293 56.400 -0.171 0.000 0.861 99 E CB -0.506 29.140 29.700 -0.090 0.000 0.788 99 E HN 0.260 nan 8.360 nan 0.000 0.521 100 E N 0.564 120.599 120.200 -0.275 0.000 2.481 100 E HA 0.117 4.464 4.350 -0.006 0.000 0.198 100 E C -0.129 176.115 176.600 -0.593 0.000 1.027 100 E CA 0.104 56.255 56.400 -0.415 0.000 0.900 100 E CB 0.269 29.693 29.700 -0.461 0.000 0.993 100 E HN 0.386 nan 8.360 nan 0.000 0.482 101 H N 0.321 119.280 119.070 -0.184 0.000 2.689 101 H HA 0.333 4.885 4.556 -0.006 0.000 0.346 101 H C -2.441 172.738 175.328 -0.248 0.000 1.037 101 H CA -2.229 53.721 56.048 -0.164 0.000 1.234 101 H CB 1.789 31.475 29.762 -0.127 0.000 1.572 101 H HN -0.190 nan 8.280 nan 0.000 0.524 102 P HA -0.026 nan 4.420 nan 0.000 0.266 102 P C -0.419 176.795 177.300 -0.143 0.000 1.195 102 P CA -0.032 62.856 63.100 -0.354 0.000 0.768 102 P CB 0.766 32.186 31.700 -0.467 0.000 0.838 103 V N 4.941 124.749 119.914 -0.177 0.000 2.444 103 V HA 0.316 4.433 4.120 -0.006 0.000 0.294 103 V C 0.021 176.119 176.094 0.007 0.000 1.022 103 V CA -0.631 61.618 62.300 -0.084 0.000 0.850 103 V CB 1.543 33.281 31.823 -0.142 0.000 0.992 103 V HN 0.425 nan 8.190 nan 0.000 0.426 104 L N 6.355 127.623 121.223 0.075 0.000 2.275 104 L HA 0.665 5.001 4.340 -0.006 0.000 0.288 104 L C -0.990 175.897 176.870 0.028 0.000 1.046 104 L CA -0.182 54.740 54.840 0.136 0.000 0.805 104 L CB 1.011 43.139 42.059 0.115 0.000 1.193 104 L HN 0.554 nan 8.230 nan 0.000 0.426 105 L N 3.639 124.888 121.223 0.043 0.000 2.333 105 L HA 0.646 4.982 4.340 -0.006 0.000 0.269 105 L C 0.202 177.107 176.870 0.058 0.000 1.010 105 L CA -0.566 54.291 54.840 0.029 0.000 0.818 105 L CB 2.313 44.369 42.059 -0.005 0.000 1.306 105 L HN 0.630 nan 8.230 nan 0.000 0.430 106 T N -1.703 112.894 114.554 0.072 0.000 2.952 106 T HA 0.747 5.093 4.350 -0.006 0.000 0.286 106 T C -0.683 174.064 174.700 0.079 0.000 1.024 106 T CA -0.698 61.438 62.100 0.061 0.000 1.029 106 T CB 1.966 70.863 68.868 0.047 0.000 1.094 106 T HN 0.758 nan 8.240 nan 0.000 0.515 107 E N 0.112 120.345 120.200 0.055 0.000 2.433 107 E HA 0.652 4.998 4.350 -0.006 0.000 0.278 107 E C -0.953 175.660 176.600 0.022 0.000 0.976 107 E CA -1.621 54.816 56.400 0.061 0.000 0.793 107 E CB 1.599 31.345 29.700 0.076 0.000 1.311 107 E HN 0.862 nan 8.360 nan 0.000 0.460 108 A N 1.845 124.675 122.820 0.017 0.000 2.287 108 A HA 0.492 4.808 4.320 -0.006 0.000 0.273 108 A C 0.723 178.264 177.584 -0.072 0.000 1.091 108 A CA -0.870 51.145 52.037 -0.037 0.000 0.817 108 A CB 0.042 19.034 19.000 -0.013 0.000 1.069 108 A HN 0.598 nan 8.150 nan 0.000 0.492 109 I N -0.666 119.787 120.570 -0.195 0.000 2.648 109 I HA 0.139 4.306 4.170 -0.006 0.000 0.284 109 I C 0.038 176.093 176.117 -0.104 0.000 1.153 109 I CA -0.059 61.133 61.300 -0.181 0.000 1.426 109 I CB 0.025 37.831 38.000 -0.323 0.000 1.381 109 I HN 0.613 nan 8.210 nan 0.000 0.571 110 L N 1.534 122.741 121.223 -0.026 0.000 3.898 110 L HA -0.210 4.126 4.340 -0.006 0.000 0.407 110 L C 0.221 177.118 176.870 0.044 0.000 1.207 110 L CA 0.309 55.160 54.840 0.019 0.000 0.931 110 L CB -2.374 39.700 42.059 0.026 0.000 2.014 110 L HN 0.958 nan 8.230 nan 0.000 0.858 111 N N 2.443 121.175 118.700 0.054 0.000 2.452 111 N HA 0.275 5.011 4.740 -0.006 0.000 0.266 111 N C -2.045 173.533 175.510 0.112 0.000 1.209 111 N CA -0.855 52.249 53.050 0.090 0.000 0.929 111 N CB 0.768 39.318 38.487 0.106 0.000 1.063 111 N HN 0.080 nan 8.380 nan 0.000 0.472 112 P HA 0.009 nan 4.420 nan 0.000 0.267 112 P C 0.590 177.983 177.300 0.154 0.000 1.200 112 P CA -0.066 63.107 63.100 0.122 0.000 0.772 112 P CB 0.626 32.404 31.700 0.129 0.000 0.855 113 K N 2.066 122.544 120.400 0.131 0.000 2.074 113 K HA -0.243 4.074 4.320 -0.006 0.000 0.209 113 K C 1.904 178.647 176.600 0.238 0.000 1.048 113 K CA 2.055 58.455 56.287 0.189 0.000 0.926 113 K CB -0.549 31.968 32.500 0.029 0.000 0.713 113 K HN 0.517 nan 8.250 nan 0.000 0.444 114 A N 1.612 124.528 122.820 0.160 0.000 1.902 114 A HA -0.223 4.094 4.320 -0.006 0.000 0.217 114 A C 1.752 179.413 177.584 0.129 0.000 1.181 114 A CA 1.970 54.084 52.037 0.129 0.000 0.623 114 A CB -0.611 18.453 19.000 0.108 0.000 0.818 114 A HN 0.310 nan 8.150 nan 0.000 0.443 115 N N -0.010 118.825 118.700 0.225 0.000 2.084 115 N HA -0.160 4.577 4.740 -0.006 0.000 0.190 115 N C 1.785 177.459 175.510 0.273 0.000 1.030 115 N CA 1.791 55.060 53.050 0.365 0.000 0.849 115 N CB -0.403 38.355 38.487 0.452 0.000 1.012 115 N HN 0.599 nan 8.380 nan 0.000 0.423 116 R N 0.849 121.479 120.500 0.217 0.000 2.096 116 R HA -0.056 4.281 4.340 -0.006 0.000 0.235 116 R C 1.807 178.144 176.300 0.061 0.000 1.127 116 R CA 1.162 57.351 56.100 0.148 0.000 0.968 116 R CB -0.377 30.001 30.300 0.130 0.000 0.861 116 R HN 0.457 nan 8.270 nan 0.000 0.440 117 E N 0.933 121.163 120.200 0.050 0.000 2.051 117 E HA -0.192 4.155 4.350 -0.006 0.000 0.192 117 E C 1.930 178.510 176.600 -0.032 0.000 0.991 117 E CA 0.948 57.353 56.400 0.008 0.000 0.799 117 E CB -0.003 29.729 29.700 0.052 0.000 0.748 117 E HN 0.024 nan 8.360 nan 0.000 0.449 118 K N 1.404 121.712 120.400 -0.154 0.000 2.057 118 K HA -0.105 4.212 4.320 -0.006 0.000 0.207 118 K C 1.975 178.385 176.600 -0.317 0.000 1.049 118 K CA 1.236 57.277 56.287 -0.410 0.000 0.931 118 K CB -0.303 31.622 32.500 -0.958 0.000 0.714 118 K HN 0.100 nan 8.250 nan 0.000 0.440 119 M N -0.076 119.459 119.600 -0.108 0.000 2.159 119 M HA -0.173 4.303 4.480 -0.006 0.000 0.263 119 M C 1.268 177.558 176.300 -0.017 0.000 1.063 119 M CA 1.972 57.361 55.300 0.147 0.000 1.110 119 M CB -0.227 32.578 32.600 0.341 0.000 1.374 119 M HN 0.142 nan 8.290 nan 0.000 0.411 120 T N 0.079 114.630 114.554 -0.007 0.000 2.737 120 T HA -0.222 4.125 4.350 -0.006 0.000 0.265 120 T C 1.648 176.343 174.700 -0.009 0.000 1.038 120 T CA 1.726 63.834 62.100 0.013 0.000 1.144 120 T CB -0.369 68.583 68.868 0.140 0.000 0.866 120 T HN 0.568 nan 8.240 nan 0.000 0.434 121 Q N 0.591 120.408 119.800 0.028 0.000 2.050 121 Q HA -0.098 4.239 4.340 -0.006 0.000 0.202 121 Q C 2.316 178.292 176.000 -0.039 0.000 0.980 121 Q CA 1.395 57.213 55.803 0.026 0.000 0.840 121 Q CB -0.369 28.416 28.738 0.078 0.000 0.898 121 Q HN 0.526 nan 8.270 nan 0.000 0.424 122 I N 0.416 120.976 120.570 -0.016 0.000 2.127 122 I HA -0.345 3.821 4.170 -0.006 0.000 0.241 122 I C 2.514 178.648 176.117 0.028 0.000 1.075 122 I CA 1.127 62.459 61.300 0.054 0.000 1.334 122 I CB -0.315 37.854 38.000 0.282 0.000 1.040 122 I HN 0.373 nan 8.210 nan 0.000 0.405 123 M N -0.331 119.216 119.600 -0.087 0.000 2.080 123 M HA -0.213 4.264 4.480 -0.006 0.000 0.260 123 M C 2.416 178.515 176.300 -0.334 0.000 1.068 123 M CA 2.119 57.292 55.300 -0.211 0.000 1.109 123 M CB -1.101 31.182 32.600 -0.528 0.000 1.342 123 M HN 0.160 nan 8.290 nan 0.000 0.405 124 F N 0.306 120.077 119.950 -0.300 0.000 2.187 124 F HA -0.061 4.463 4.527 -0.006 0.000 0.295 124 F C 2.456 178.113 175.800 -0.239 0.000 1.091 124 F CA 1.023 58.788 58.000 -0.392 0.000 1.308 124 F CB -0.471 37.980 39.000 -0.915 0.000 1.030 124 F HN 0.246 nan 8.300 nan 0.000 0.487 125 E N -0.839 119.338 120.200 -0.039 0.000 2.102 125 E HA -0.054 4.292 4.350 -0.006 0.000 0.190 125 E C 2.024 178.590 176.600 -0.057 0.000 0.971 125 E CA 1.435 57.834 56.400 -0.001 0.000 0.821 125 E CB -0.151 29.571 29.700 0.037 0.000 0.777 125 E HN 0.240 nan 8.360 nan 0.000 0.460 126 T N 0.444 114.913 114.554 -0.141 0.000 2.814 126 T HA -0.003 4.343 4.350 -0.006 0.000 0.254 126 T C 1.432 175.893 174.700 -0.398 0.000 1.037 126 T CA 0.804 62.710 62.100 -0.322 0.000 1.143 126 T CB -0.226 68.319 68.868 -0.538 0.000 0.866 126 T HN 0.059 nan 8.240 nan 0.000 0.431 127 F N 1.149 121.102 119.950 0.006 0.000 2.743 127 F HA 0.274 4.797 4.527 -0.007 0.000 0.297 127 F C 1.241 176.949 175.800 -0.152 0.000 1.131 127 F CA -0.220 57.738 58.000 -0.069 0.000 1.426 127 F CB -0.459 38.462 39.000 -0.131 0.000 1.116 127 F HN 0.094 nan 8.300 nan 0.000 0.583 128 N N 0.897 119.594 118.700 -0.004 0.000 2.735 128 N HA -0.190 4.547 4.740 -0.006 0.000 0.248 128 N C -0.093 175.364 175.510 -0.089 0.000 1.083 128 N CA 0.757 53.795 53.050 -0.020 0.000 0.703 128 N CB -1.231 37.256 38.487 -0.001 0.000 1.005 128 N HN 0.314 nan 8.380 nan 0.000 0.550 129 T N -2.442 111.986 114.554 -0.211 0.000 2.940 129 T HA 0.193 4.540 4.350 -0.006 0.000 0.309 129 T C -1.006 173.577 174.700 -0.194 0.000 1.056 129 T CA -0.588 61.320 62.100 -0.320 0.000 1.137 129 T CB 1.383 69.938 68.868 -0.521 0.000 0.976 129 T HN 0.050 nan 8.240 nan 0.000 0.547 130 P HA 0.209 nan 4.420 nan 0.000 0.225 130 P C 0.139 177.339 177.300 -0.167 0.000 1.156 130 P CA 0.519 63.539 63.100 -0.133 0.000 0.787 130 P CB 0.152 31.734 31.700 -0.197 0.000 0.802 131 A N -0.486 122.106 122.820 -0.380 0.000 2.589 131 A HA 0.741 5.057 4.320 -0.006 0.000 0.296 131 A C -0.892 176.393 177.584 -0.499 0.000 1.062 131 A CA -0.586 51.126 52.037 -0.542 0.000 0.686 131 A CB 1.134 19.094 19.000 -1.733 0.000 1.282 131 A HN 0.081 nan 8.150 nan 0.000 0.404 132 M N 0.329 119.794 119.600 -0.225 0.000 2.622 132 M HA 0.889 5.366 4.480 -0.006 0.000 0.276 132 M C -1.351 175.066 176.300 0.194 0.000 1.265 132 M CA -0.605 54.606 55.300 -0.148 0.000 0.850 132 M CB 1.615 33.981 32.600 -0.390 0.000 1.720 132 M HN 0.960 nan 8.290 nan 0.000 0.465 133 Y N 0.161 120.518 120.300 0.096 0.000 2.513 133 Y HA 0.764 5.311 4.550 -0.006 0.000 0.340 133 Y C -2.055 173.929 175.900 0.140 0.000 1.055 133 Y CA -0.910 57.310 58.100 0.201 0.000 1.020 133 Y CB 2.093 40.801 38.460 0.414 0.000 1.301 133 Y HN 0.758 nan 8.280 nan 0.000 0.453 134 V N 4.996 124.687 119.914 -0.372 0.000 2.417 134 V HA 0.885 5.001 4.120 -0.006 0.000 0.291 134 V C -0.305 175.638 176.094 -0.252 0.000 1.024 134 V CA -0.377 61.807 62.300 -0.194 0.000 0.861 134 V CB 1.002 32.750 31.823 -0.124 0.000 0.985 134 V HN 0.863 nan 8.190 nan 0.000 0.436 135 A N 5.134 127.964 122.820 0.017 0.000 2.374 135 A HA 0.860 5.177 4.320 -0.006 0.000 0.317 135 A C -0.595 177.011 177.584 0.036 0.000 1.094 135 A CA -0.746 51.347 52.037 0.094 0.000 0.765 135 A CB 0.973 20.108 19.000 0.225 0.000 1.268 135 A HN 0.777 nan 8.150 nan 0.000 0.438 136 I N 2.026 122.605 120.570 0.015 0.000 2.496 136 I HA -0.004 4.163 4.170 -0.006 0.000 0.285 136 I C 1.453 177.541 176.117 -0.048 0.000 1.080 136 I CA 0.085 61.375 61.300 -0.017 0.000 1.404 136 I CB 1.159 39.144 38.000 -0.024 0.000 1.403 136 I HN 0.906 nan 8.210 nan 0.000 0.539 137 Q N 4.640 124.416 119.800 -0.039 0.000 2.030 137 Q HA -0.235 4.101 4.340 -0.006 0.000 0.204 137 Q C 2.281 178.239 176.000 -0.069 0.000 0.986 137 Q CA 2.114 57.894 55.803 -0.038 0.000 0.843 137 Q CB -0.199 28.531 28.738 -0.013 0.000 0.904 137 Q HN 0.910 nan 8.270 nan 0.000 0.420 138 A N 0.338 123.107 122.820 -0.085 0.000 1.940 138 A HA -0.175 4.141 4.320 -0.006 0.000 0.219 138 A C 2.350 179.830 177.584 -0.172 0.000 1.176 138 A CA 1.629 53.606 52.037 -0.100 0.000 0.631 138 A CB -0.790 18.155 19.000 -0.091 0.000 0.814 138 A HN 0.236 nan 8.150 nan 0.000 0.446 139 V N 0.180 119.953 119.914 -0.235 0.000 2.358 139 V HA -0.253 3.864 4.120 -0.006 0.000 0.246 139 V C 2.538 178.256 176.094 -0.626 0.000 1.047 139 V CA 1.841 63.865 62.300 -0.460 0.000 1.035 139 V CB -0.855 30.691 31.823 -0.462 0.000 0.658 139 V HN 0.576 nan 8.190 nan 0.000 0.452 140 L N 0.078 121.103 121.223 -0.331 0.000 2.042 140 L HA -0.189 4.148 4.340 -0.006 0.000 0.210 140 L C 2.658 179.471 176.870 -0.096 0.000 1.076 140 L CA 1.840 56.583 54.840 -0.161 0.000 0.749 140 L CB -0.833 41.183 42.059 -0.071 0.000 0.893 140 L HN 0.331 nan 8.230 nan 0.000 0.432 141 S N 0.225 115.873 115.700 -0.087 0.000 2.359 141 S HA -0.209 4.258 4.470 -0.006 0.000 0.224 141 S C 1.904 176.479 174.600 -0.042 0.000 1.035 141 S CA 1.357 59.535 58.200 -0.036 0.000 1.018 141 S CB -0.485 62.701 63.200 -0.024 0.000 0.876 141 S HN 0.216 nan 8.310 nan 0.000 0.448 142 L N 1.010 122.167 121.223 -0.110 0.000 1.990 142 L HA -0.162 4.175 4.340 -0.006 0.000 0.213 142 L C 2.072 178.958 176.870 0.027 0.000 1.072 142 L CA 1.776 56.566 54.840 -0.082 0.000 0.755 142 L CB -0.760 41.205 42.059 -0.156 0.000 0.889 142 L HN 0.410 nan 8.230 nan 0.000 0.432 143 Y N -1.134 119.134 120.300 -0.054 0.000 2.165 143 Y HA -0.320 4.227 4.550 -0.005 0.000 0.286 143 Y C 2.479 178.350 175.900 -0.048 0.000 1.155 143 Y CA 0.409 58.470 58.100 -0.065 0.000 1.164 143 Y CB -0.502 37.902 38.460 -0.093 0.000 0.978 143 Y HN 0.366 nan 8.280 nan 0.000 0.513 144 A N -0.151 122.743 122.820 0.124 0.000 2.019 144 A HA -0.206 4.110 4.320 -0.006 0.000 0.219 144 A C 2.202 179.822 177.584 0.060 0.000 1.164 144 A CA 1.794 53.876 52.037 0.074 0.000 0.644 144 A CB -0.800 18.240 19.000 0.066 0.000 0.805 144 A HN 0.461 nan 8.150 nan 0.000 0.449 145 S N -1.434 114.301 115.700 0.058 0.000 2.593 145 S HA 0.371 4.837 4.470 -0.006 0.000 0.217 145 S C 1.235 175.863 174.600 0.046 0.000 0.966 145 S CA 0.991 59.219 58.200 0.047 0.000 0.914 145 S CB -0.583 62.640 63.200 0.038 0.000 0.776 145 S HN 1.951 nan 8.310 nan 0.000 0.523 146 G N 1.003 109.836 108.800 0.055 0.000 2.198 146 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.257 146 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.257 146 G C -0.086 174.838 174.900 0.041 0.000 1.042 146 G CA 0.069 45.191 45.100 0.037 0.000 0.791 146 G HN 0.656 nan 8.290 nan 0.000 0.502 147 R N -1.482 119.060 120.500 0.070 0.000 2.854 147 R HA 0.737 5.073 4.340 -0.006 0.000 0.271 147 R C 1.277 177.643 176.300 0.109 0.000 0.994 147 R CA -0.184 55.953 56.100 0.062 0.000 0.945 147 R CB 1.349 31.676 30.300 0.046 0.000 1.194 147 R HN 0.305 nan 8.270 nan 0.000 0.476 148 T N -3.562 111.029 114.554 0.062 0.000 2.975 148 T HA 0.175 4.521 4.350 -0.006 0.000 0.257 148 T C 0.302 175.000 174.700 -0.003 0.000 1.003 148 T CA 0.095 62.237 62.100 0.071 0.000 0.932 148 T CB 0.539 69.417 68.868 0.016 0.000 1.087 148 T HN 0.392 nan 8.240 nan 0.000 0.512 149 T N 1.006 115.556 114.554 -0.008 0.000 2.881 149 T HA 0.741 5.088 4.350 -0.006 0.000 0.290 149 T C -0.219 174.505 174.700 0.040 0.000 1.000 149 T CA -0.226 61.880 62.100 0.010 0.000 0.978 149 T CB 1.606 70.475 68.868 0.002 0.000 0.997 149 T HN 0.729 nan 8.240 nan 0.000 0.443 150 G N 1.432 110.260 108.800 0.046 0.000 2.313 150 G HA2 0.462 4.419 3.960 -0.006 0.000 0.296 150 G HA3 0.462 4.419 3.960 -0.006 0.000 0.296 150 G C -2.149 172.758 174.900 0.011 0.000 1.356 150 G CA -0.812 44.308 45.100 0.033 0.000 0.833 150 G HN 0.845 nan 8.290 nan 0.000 0.552 151 I N 0.613 121.181 120.570 -0.003 0.000 2.406 151 I HA 0.654 4.820 4.170 -0.006 0.000 0.290 151 I C -0.678 175.430 176.117 -0.016 0.000 0.999 151 I CA -1.075 60.210 61.300 -0.024 0.000 1.124 151 I CB 1.644 39.611 38.000 -0.056 0.000 1.289 151 I HN 0.309 nan 8.210 nan 0.000 0.441 152 V N 8.375 128.275 119.914 -0.023 0.000 2.383 152 V HA 0.327 4.444 4.120 -0.006 0.000 0.275 152 V C 0.278 176.369 176.094 -0.004 0.000 1.036 152 V CA -0.519 61.772 62.300 -0.016 0.000 0.889 152 V CB 1.383 33.187 31.823 -0.032 0.000 0.985 152 V HN 0.648 nan 8.190 nan 0.000 0.459 153 M N 4.970 124.573 119.600 0.005 0.000 2.111 153 M HA 0.406 4.882 4.480 -0.006 0.000 0.351 153 M C -0.908 175.400 176.300 0.014 0.000 1.214 153 M CA -0.415 54.889 55.300 0.008 0.000 1.120 153 M CB 0.312 32.916 32.600 0.007 0.000 1.443 153 M HN 0.691 nan 8.290 nan 0.000 0.429 154 D N 2.540 122.957 120.400 0.028 0.000 2.303 154 D HA 0.382 5.018 4.640 -0.006 0.000 0.236 154 D C -1.360 174.960 176.300 0.033 0.000 1.068 154 D CA 0.286 54.306 54.000 0.033 0.000 0.830 154 D CB 1.125 41.952 40.800 0.045 0.000 1.109 154 D HN 0.493 nan 8.370 nan 0.000 0.496 155 S N 2.320 118.029 115.700 0.015 0.000 2.779 155 S HA 0.707 5.174 4.470 -0.006 0.000 0.293 155 S C 0.196 174.797 174.600 0.001 0.000 1.150 155 S CA -0.364 57.837 58.200 0.001 0.000 1.057 155 S CB 0.835 64.030 63.200 -0.008 0.000 1.021 155 S HN 0.534 nan 8.310 nan 0.000 0.485 156 G N 3.226 112.027 108.800 0.001 0.000 2.887 156 G HA2 0.213 4.169 3.960 -0.006 0.000 0.210 156 G HA3 0.213 4.169 3.960 -0.006 0.000 0.210 156 G C 0.349 175.240 174.900 -0.015 0.000 1.964 156 G CA 0.214 45.310 45.100 -0.007 0.000 0.738 156 G HN 0.599 nan 8.290 nan 0.000 0.790 157 D N -1.032 119.358 120.400 -0.018 0.000 2.320 157 D HA 0.161 4.797 4.640 -0.006 0.000 0.228 157 D C 2.294 178.571 176.300 -0.039 0.000 0.978 157 D CA 1.386 55.368 54.000 -0.030 0.000 0.905 157 D CB 0.063 40.843 40.800 -0.034 0.000 1.051 157 D HN 0.340 nan 8.370 nan 0.000 0.471 158 G N -0.759 108.017 108.800 -0.040 0.000 2.850 158 G HA2 0.318 4.274 3.960 -0.006 0.000 0.211 158 G HA3 0.318 4.274 3.960 -0.006 0.000 0.211 158 G C -0.284 174.578 174.900 -0.064 0.000 1.124 158 G CA 0.099 45.167 45.100 -0.053 0.000 0.769 158 G HN 0.237 nan 8.290 nan 0.000 0.535 159 V N 0.453 120.328 119.914 -0.064 0.000 2.969 159 V HA 0.632 4.748 4.120 -0.006 0.000 0.304 159 V C -1.342 174.680 176.094 -0.120 0.000 1.192 159 V CA -0.637 61.590 62.300 -0.123 0.000 0.962 159 V CB 2.324 34.058 31.823 -0.148 0.000 1.045 159 V HN 0.124 nan 8.190 nan 0.000 0.428 160 S N 3.998 119.585 115.700 -0.189 0.000 2.549 160 S HA 0.789 5.256 4.470 -0.006 0.000 0.297 160 S C -1.109 173.332 174.600 -0.264 0.000 1.115 160 S CA -0.425 57.686 58.200 -0.149 0.000 1.059 160 S CB 1.340 64.465 63.200 -0.125 0.000 1.046 160 S HN 0.858 nan 8.310 nan 0.000 0.506 161 H N 0.214 119.256 119.070 -0.047 0.000 2.851 161 H HA 0.519 5.073 4.556 -0.003 0.000 0.372 161 H C -0.512 174.786 175.328 -0.051 0.000 1.158 161 H CA -0.658 55.363 56.048 -0.046 0.000 1.159 161 H CB 1.712 31.452 29.762 -0.037 0.000 1.757 161 H HN 0.635 nan 8.280 nan 0.000 0.546 162 T N 0.438 115.041 114.554 0.082 0.000 2.772 162 T HA 0.536 4.882 4.350 -0.006 0.000 0.288 162 T C -0.768 173.934 174.700 0.004 0.000 0.994 162 T CA -0.812 61.297 62.100 0.015 0.000 0.951 162 T CB 0.561 69.412 68.868 -0.028 0.000 0.933 162 T HN 0.235 nan 8.240 nan 0.000 0.447 163 V N 5.303 125.206 119.914 -0.017 0.000 2.340 163 V HA 0.374 4.491 4.120 -0.006 0.000 0.277 163 V C -2.572 173.492 176.094 -0.050 0.000 1.017 163 V CA -2.046 60.229 62.300 -0.041 0.000 0.820 163 V CB 1.090 32.883 31.823 -0.051 0.000 1.028 163 V HN 0.727 nan 8.190 nan 0.000 0.436 164 P HA 0.401 nan 4.420 nan 0.000 0.271 164 P C -0.605 176.690 177.300 -0.007 0.000 1.216 164 P CA 0.151 63.221 63.100 -0.049 0.000 0.771 164 P CB 0.749 32.395 31.700 -0.090 0.000 0.864 165 I N 3.151 123.739 120.570 0.031 0.000 2.533 165 I HA 0.359 4.526 4.170 -0.006 0.000 0.290 165 I C -1.062 175.144 176.117 0.149 0.000 1.056 165 I CA -0.872 60.465 61.300 0.061 0.000 1.057 165 I CB 1.974 39.959 38.000 -0.025 0.000 1.240 165 I HN 0.316 nan 8.210 nan 0.000 0.423 166 Y N 5.469 125.808 120.300 0.065 0.000 2.338 166 Y HA 0.305 4.852 4.550 -0.006 0.000 0.333 166 Y C 0.376 176.353 175.900 0.129 0.000 0.968 166 Y CA -0.405 57.744 58.100 0.083 0.000 1.123 166 Y CB 1.114 39.623 38.460 0.082 0.000 1.165 166 Y HN 0.710 nan 8.280 nan 0.000 0.452 167 E N 4.282 124.223 120.200 -0.431 0.000 2.476 167 E HA -0.284 4.063 4.350 -0.006 0.000 0.251 167 E C 0.920 177.524 176.600 0.007 0.000 1.130 167 E CA 1.022 57.240 56.400 -0.303 0.000 0.736 167 E CB -1.362 28.047 29.700 -0.485 0.000 1.298 167 E HN 1.257 nan 8.360 nan 0.000 0.400 168 G N -1.353 107.453 108.800 0.009 0.000 2.218 168 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.216 168 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.216 168 G C -0.326 174.346 174.900 -0.380 0.000 0.994 168 G CA 0.090 45.153 45.100 -0.063 0.000 0.637 168 G HN 0.233 nan 8.290 nan 0.000 0.505 169 Y N 0.834 121.179 120.300 0.075 0.000 2.442 169 Y HA 0.707 5.254 4.550 -0.006 0.000 0.344 169 Y C 0.594 176.539 175.900 0.076 0.000 0.976 169 Y CA -0.490 57.661 58.100 0.085 0.000 1.040 169 Y CB 1.948 40.490 38.460 0.136 0.000 1.228 169 Y HN 0.478 nan 8.280 nan 0.000 0.451 170 A N 3.374 126.294 122.820 0.168 0.000 2.483 170 A HA 0.397 4.713 4.320 -0.006 0.000 0.238 170 A C -0.540 177.123 177.584 0.131 0.000 1.070 170 A CA -0.186 51.909 52.037 0.097 0.000 0.770 170 A CB -0.011 19.015 19.000 0.043 0.000 1.008 170 A HN 0.799 nan 8.150 nan 0.000 0.497 171 L N 3.719 124.977 121.223 0.059 0.000 2.314 171 L HA 0.252 4.589 4.340 -0.006 0.000 0.275 171 L C -1.669 175.157 176.870 -0.072 0.000 1.068 171 L CA -1.527 53.331 54.840 0.030 0.000 0.894 171 L CB 1.215 43.240 42.059 -0.056 0.000 1.275 171 L HN 0.531 nan 8.230 nan 0.000 0.432 172 P HA -0.195 nan 4.420 nan 0.000 0.218 172 P C 1.183 178.482 177.300 -0.002 0.000 1.148 172 P CA 1.460 64.574 63.100 0.024 0.000 0.822 172 P CB -0.002 31.742 31.700 0.074 0.000 0.784 173 H N -1.650 117.423 119.070 0.006 0.000 2.495 173 H HA 0.254 4.806 4.556 -0.006 0.000 0.287 173 H C 1.421 176.742 175.328 -0.013 0.000 1.033 173 H CA 1.118 57.163 56.048 -0.005 0.000 1.307 173 H CB -0.707 29.048 29.762 -0.012 0.000 1.401 173 H HN 0.051 nan 8.280 nan 0.000 0.555 174 A N 0.924 123.362 122.820 -0.636 0.000 2.387 174 A HA 0.296 4.613 4.320 -0.006 0.000 0.234 174 A C 0.411 177.872 177.584 -0.205 0.000 1.253 174 A CA -0.489 51.287 52.037 -0.434 0.000 0.894 174 A CB -0.217 18.445 19.000 -0.563 0.000 0.963 174 A HN 0.321 nan 8.150 nan 0.000 0.508 175 I N 1.246 121.736 120.570 -0.134 0.000 2.441 175 I HA 0.220 4.387 4.170 -0.006 0.000 0.287 175 I C -0.436 175.675 176.117 -0.009 0.000 1.049 175 I CA -0.209 61.060 61.300 -0.052 0.000 1.381 175 I CB 1.003 38.989 38.000 -0.024 0.000 1.409 175 I HN 0.065 nan 8.210 nan 0.000 0.523 176 L N 6.650 127.879 121.223 0.010 0.000 2.283 176 L HA 0.653 4.990 4.340 -0.006 0.000 0.259 176 L C -0.294 176.586 176.870 0.016 0.000 1.027 176 L CA -0.734 54.107 54.840 0.000 0.000 0.828 176 L CB 1.872 43.906 42.059 -0.042 0.000 1.380 176 L HN 0.626 nan 8.230 nan 0.000 0.425 177 R N 1.354 121.812 120.500 -0.071 0.000 2.604 177 R HA 0.722 5.059 4.340 -0.006 0.000 0.281 177 R C -2.193 173.990 176.300 -0.196 0.000 1.020 177 R CA -0.707 55.253 56.100 -0.233 0.000 0.899 177 R CB 1.868 31.983 30.300 -0.308 0.000 1.205 177 R HN 0.421 nan 8.270 nan 0.000 0.450 178 L N 2.825 123.912 121.223 -0.225 0.000 2.313 178 L HA 0.433 4.769 4.340 -0.006 0.000 0.283 178 L C -0.727 176.034 176.870 -0.181 0.000 1.013 178 L CA -0.069 54.667 54.840 -0.173 0.000 0.816 178 L CB 1.802 43.765 42.059 -0.160 0.000 1.236 178 L HN 0.738 nan 8.230 nan 0.000 0.419 179 D N 4.684 124.999 120.400 -0.142 0.000 2.663 179 D HA 0.229 4.866 4.640 -0.006 0.000 0.243 179 D C -0.711 175.524 176.300 -0.108 0.000 1.218 179 D CA 0.664 54.590 54.000 -0.123 0.000 0.846 179 D CB -0.293 40.450 40.800 -0.095 0.000 1.014 179 D HN 0.393 nan 8.370 nan 0.000 0.476 180 L N -0.231 120.920 121.223 -0.119 0.000 2.436 180 L HA 0.730 5.067 4.340 -0.006 0.000 0.268 180 L C -0.971 175.841 176.870 -0.095 0.000 0.974 180 L CA -0.390 54.387 54.840 -0.106 0.000 0.826 180 L CB 1.466 43.449 42.059 -0.126 0.000 1.291 180 L HN 0.059 nan 8.230 nan 0.000 0.406 181 A N 2.905 125.686 122.820 -0.065 0.000 4.504 181 A HA 0.647 4.963 4.320 -0.006 0.000 0.202 181 A C 0.821 178.404 177.584 -0.002 0.000 0.770 181 A CA 0.258 52.273 52.037 -0.037 0.000 0.714 181 A CB -0.155 18.821 19.000 -0.040 0.000 1.741 181 A HN 0.754 nan 8.150 nan 0.000 0.888 182 G N -0.422 108.384 108.800 0.010 0.000 2.418 182 G HA2 -0.132 3.825 3.960 -0.006 0.000 0.217 182 G HA3 -0.132 3.825 3.960 -0.006 0.000 0.217 182 G C 1.469 176.378 174.900 0.014 0.000 1.158 182 G CA 1.259 46.378 45.100 0.032 0.000 0.771 182 G HN 0.628 nan 8.290 nan 0.000 0.545 183 R N 0.472 120.961 120.500 -0.018 0.000 2.096 183 R HA -0.121 4.215 4.340 -0.006 0.000 0.240 183 R C 2.318 178.609 176.300 -0.016 0.000 1.139 183 R CA 1.994 58.074 56.100 -0.034 0.000 0.952 183 R CB -0.344 29.916 30.300 -0.066 0.000 0.854 183 R HN 0.398 nan 8.270 nan 0.000 0.436 184 D N -0.157 120.234 120.400 -0.015 0.000 2.182 184 D HA -0.170 4.467 4.640 -0.006 0.000 0.201 184 D C 1.449 177.775 176.300 0.044 0.000 0.986 184 D CA 0.778 54.776 54.000 -0.004 0.000 0.847 184 D CB 0.042 40.820 40.800 -0.038 0.000 0.942 184 D HN 0.096 nan 8.370 nan 0.000 0.467 185 L N 0.264 121.522 121.223 0.058 0.000 2.209 185 L HA 0.001 4.338 4.340 -0.006 0.000 0.207 185 L C 2.252 179.191 176.870 0.115 0.000 1.094 185 L CA 1.424 56.334 54.840 0.117 0.000 0.790 185 L CB -0.926 41.225 42.059 0.152 0.000 0.932 185 L HN 0.027 nan 8.230 nan 0.000 0.447 186 T N -0.727 113.862 114.554 0.058 0.000 2.701 186 T HA -0.153 4.193 4.350 -0.006 0.000 0.263 186 T C 1.437 176.132 174.700 -0.008 0.000 1.040 186 T CA 1.457 63.559 62.100 0.003 0.000 1.147 186 T CB -0.193 68.661 68.868 -0.023 0.000 0.865 186 T HN 0.243 nan 8.240 nan 0.000 0.426 187 D N 0.227 120.638 120.400 0.017 0.000 2.133 187 D HA -0.117 4.520 4.640 -0.006 0.000 0.195 187 D C 1.677 178.020 176.300 0.072 0.000 0.997 187 D CA 1.162 55.179 54.000 0.029 0.000 0.840 187 D CB -0.417 40.404 40.800 0.037 0.000 0.947 187 D HN 0.413 nan 8.370 nan 0.000 0.452 188 Y N 0.246 120.527 120.300 -0.033 0.000 2.314 188 Y HA -0.059 4.484 4.550 -0.013 0.000 0.293 188 Y C 2.178 178.055 175.900 -0.039 0.000 1.129 188 Y CA 0.831 58.916 58.100 -0.025 0.000 1.201 188 Y CB -0.180 38.275 38.460 -0.008 0.000 0.999 188 Y HN -0.142 nan 8.280 nan 0.000 0.541 189 M N -0.188 119.358 119.600 -0.090 0.000 2.132 189 M HA -0.172 4.304 4.480 -0.006 0.000 0.263 189 M C 2.316 178.483 176.300 -0.221 0.000 1.065 189 M CA 1.817 57.001 55.300 -0.193 0.000 1.122 189 M CB -0.562 31.961 32.600 -0.127 0.000 1.365 189 M HN 0.410 nan 8.290 nan 0.000 0.411 190 M N -0.236 119.251 119.600 -0.188 0.000 2.082 190 M HA -0.319 4.157 4.480 -0.006 0.000 0.258 190 M C 2.166 178.433 176.300 -0.054 0.000 1.071 190 M CA 2.426 57.628 55.300 -0.163 0.000 1.103 190 M CB -0.392 32.144 32.600 -0.107 0.000 1.307 190 M HN 0.334 nan 8.290 nan 0.000 0.409 191 K N 0.643 120.998 120.400 -0.075 0.000 2.015 191 K HA -0.235 4.082 4.320 -0.006 0.000 0.216 191 K C 1.721 178.237 176.600 -0.141 0.000 1.052 191 K CA 2.597 58.838 56.287 -0.077 0.000 0.937 191 K CB -0.757 31.712 32.500 -0.052 0.000 0.719 191 K HN 0.693 nan 8.250 nan 0.000 0.446 192 I N -1.511 118.872 120.570 -0.311 0.000 2.614 192 I HA -0.151 4.015 4.170 -0.006 0.000 0.258 192 I C 1.846 177.888 176.117 -0.124 0.000 1.189 192 I CA 1.095 62.219 61.300 -0.292 0.000 1.462 192 I CB -0.243 37.463 38.000 -0.490 0.000 1.092 192 I HN 0.122 nan 8.210 nan 0.000 0.442 193 L N 0.786 121.994 121.223 -0.024 0.000 2.162 193 L HA -0.057 4.279 4.340 -0.006 0.000 0.205 193 L C 2.676 179.692 176.870 0.242 0.000 1.086 193 L CA 1.192 56.146 54.840 0.190 0.000 0.778 193 L CB -0.612 41.642 42.059 0.325 0.000 0.928 193 L HN 0.244 nan 8.230 nan 0.000 0.446 194 T N -0.281 114.392 114.554 0.198 0.000 2.652 194 T HA -0.219 4.128 4.350 -0.006 0.000 0.267 194 T C 1.652 176.350 174.700 -0.003 0.000 1.039 194 T CA 1.613 63.782 62.100 0.114 0.000 1.153 194 T CB -0.209 68.724 68.868 0.108 0.000 0.863 194 T HN 0.394 nan 8.240 nan 0.000 0.428 195 E N 0.654 120.835 120.200 -0.032 0.000 2.118 195 E HA -0.209 4.137 4.350 -0.006 0.000 0.195 195 E C 2.331 178.867 176.600 -0.106 0.000 0.992 195 E CA 1.075 57.434 56.400 -0.068 0.000 0.804 195 E CB -0.182 29.472 29.700 -0.076 0.000 0.741 195 E HN 0.256 nan 8.360 nan 0.000 0.458 196 R N 0.270 120.695 120.500 -0.124 0.000 2.120 196 R HA -0.117 4.219 4.340 -0.006 0.000 0.234 196 R C 1.325 177.426 176.300 -0.332 0.000 1.123 196 R CA 2.023 58.000 56.100 -0.205 0.000 0.975 196 R CB -0.100 30.090 30.300 -0.184 0.000 0.866 196 R HN 0.249 nan 8.270 nan 0.000 0.446 197 G N -3.205 105.401 108.800 -0.324 0.000 2.559 197 G HA2 -0.140 3.817 3.960 -0.006 0.000 0.202 197 G HA3 -0.140 3.817 3.960 -0.006 0.000 0.202 197 G C -0.337 174.383 174.900 -0.299 0.000 0.992 197 G CA -0.212 44.695 45.100 -0.322 0.000 0.764 197 G HN 0.243 nan 8.290 nan 0.000 0.525 198 Y N 0.782 121.022 120.300 -0.099 0.000 2.374 198 Y HA 0.696 5.241 4.550 -0.008 0.000 0.322 198 Y C 0.756 176.455 175.900 -0.334 0.000 1.275 198 Y CA -0.244 57.707 58.100 -0.248 0.000 1.307 198 Y CB 2.025 40.317 38.460 -0.281 0.000 1.282 198 Y HN 0.140 nan 8.280 nan 0.000 0.509 199 S N 1.557 117.029 115.700 -0.380 0.000 2.677 199 S HA 0.546 5.013 4.470 -0.006 0.000 0.283 199 S C -1.696 172.594 174.600 -0.517 0.000 1.159 199 S CA -0.647 57.375 58.200 -0.297 0.000 1.001 199 S CB 0.053 63.173 63.200 -0.133 0.000 1.032 199 S HN 0.463 nan 8.310 nan 0.000 0.487 200 F N 3.460 123.432 119.950 0.037 0.000 2.325 200 F HA 0.434 4.956 4.527 -0.007 0.000 0.369 200 F C 1.338 177.148 175.800 0.017 0.000 1.095 200 F CA -0.546 57.468 58.000 0.022 0.000 1.082 200 F CB 2.069 41.075 39.000 0.011 0.000 1.289 200 F HN 0.605 nan 8.300 nan 0.000 0.462 201 T N -0.336 114.283 114.554 0.108 0.000 2.987 201 T HA 0.010 4.356 4.350 -0.006 0.000 0.248 201 T C 1.113 175.850 174.700 0.063 0.000 0.997 201 T CA 0.562 62.701 62.100 0.064 0.000 1.013 201 T CB 0.144 69.023 68.868 0.019 0.000 1.077 201 T HN 0.642 nan 8.240 nan 0.000 0.483 202 T N 0.775 115.370 114.554 0.069 0.000 2.748 202 T HA 0.098 4.445 4.350 -0.006 0.000 0.304 202 T C 1.855 176.589 174.700 0.058 0.000 1.041 202 T CA 0.525 62.659 62.100 0.057 0.000 1.033 202 T CB 0.721 69.623 68.868 0.055 0.000 0.995 202 T HN 0.279 nan 8.240 nan 0.000 0.536 203 T N -1.064 113.516 114.554 0.043 0.000 2.737 203 T HA -0.128 4.218 4.350 -0.006 0.000 0.269 203 T C 1.884 176.609 174.700 0.042 0.000 1.040 203 T CA 1.003 63.126 62.100 0.037 0.000 1.142 203 T CB -0.919 67.965 68.868 0.026 0.000 0.861 203 T HN 0.944 nan 8.240 nan 0.000 0.456 204 A N 0.692 123.542 122.820 0.050 0.000 2.310 204 A HA 0.765 5.081 4.320 -0.006 0.000 0.230 204 A C 2.270 179.893 177.584 0.064 0.000 1.294 204 A CA 0.605 52.673 52.037 0.052 0.000 0.898 204 A CB -1.008 18.024 19.000 0.054 0.000 0.917 204 A HN 0.661 nan 8.150 nan 0.000 0.491 205 A N 0.495 123.359 122.820 0.073 0.000 1.835 205 A HA 0.126 4.443 4.320 -0.006 0.000 0.215 205 A C 2.512 180.084 177.584 -0.020 0.000 1.199 205 A CA 1.890 53.980 52.037 0.087 0.000 0.615 205 A CB -1.208 17.864 19.000 0.121 0.000 0.838 205 A HN 1.179 nan 8.150 nan 0.000 0.444 206 A N -0.157 122.650 122.820 -0.021 0.000 1.903 206 A HA -0.030 4.286 4.320 -0.006 0.000 0.219 206 A C 2.524 180.076 177.584 -0.054 0.000 1.191 206 A CA 2.924 54.931 52.037 -0.048 0.000 0.638 206 A CB -1.217 17.770 19.000 -0.022 0.000 0.823 206 A HN 1.277 nan 8.150 nan 0.000 0.451 207 A N -0.862 121.947 122.820 -0.018 0.000 1.969 207 A HA 0.003 4.320 4.320 -0.006 0.000 0.218 207 A C 2.122 179.697 177.584 -0.015 0.000 1.169 207 A CA 1.476 53.509 52.037 -0.007 0.000 0.635 207 A CB -0.510 18.502 19.000 0.020 0.000 0.810 207 A HN 0.519 nan 8.150 nan 0.000 0.445 208 I N -0.859 119.698 120.570 -0.022 0.000 2.233 208 I HA -0.157 4.009 4.170 -0.006 0.000 0.243 208 I C 2.301 178.301 176.117 -0.195 0.000 1.093 208 I CA 0.853 62.145 61.300 -0.013 0.000 1.380 208 I CB -0.115 37.934 38.000 0.081 0.000 1.067 208 I HN 0.139 nan 8.210 nan 0.000 0.413 209 V N 0.651 120.376 119.914 -0.315 0.000 2.358 209 V HA -0.260 3.856 4.120 -0.006 0.000 0.246 209 V C 2.578 178.519 176.094 -0.254 0.000 1.047 209 V CA 1.787 63.827 62.300 -0.432 0.000 1.035 209 V CB -0.750 30.769 31.823 -0.506 0.000 0.658 209 V HN 0.381 nan 8.190 nan 0.000 0.452 210 R N 0.399 120.805 120.500 -0.156 0.000 2.096 210 R HA -0.268 4.069 4.340 -0.006 0.000 0.240 210 R C 2.092 178.344 176.300 -0.080 0.000 1.139 210 R CA 2.480 58.526 56.100 -0.090 0.000 0.952 210 R CB -0.468 29.798 30.300 -0.056 0.000 0.854 210 R HN 0.582 nan 8.270 nan 0.000 0.436 211 D N -0.444 119.912 120.400 -0.075 0.000 2.178 211 D HA -0.084 4.552 4.640 -0.006 0.000 0.202 211 D C 1.790 178.029 176.300 -0.103 0.000 0.974 211 D CA 1.004 54.987 54.000 -0.028 0.000 0.841 211 D CB 0.079 40.923 40.800 0.073 0.000 0.953 211 D HN 0.333 nan 8.370 nan 0.000 0.478 212 I N 0.192 120.573 120.570 -0.315 0.000 2.202 212 I HA -0.209 3.958 4.170 -0.006 0.000 0.242 212 I C 2.459 178.475 176.117 -0.169 0.000 1.091 212 I CA 0.888 61.904 61.300 -0.473 0.000 1.368 212 I CB -0.226 37.385 38.000 -0.648 0.000 1.058 212 I HN 0.004 nan 8.210 nan 0.000 0.410 213 K N 1.167 121.504 120.400 -0.105 0.000 2.044 213 K HA -0.261 4.056 4.320 -0.006 0.000 0.210 213 K C 1.913 178.556 176.600 0.072 0.000 1.049 213 K CA 2.016 58.329 56.287 0.043 0.000 0.927 213 K CB -0.067 32.470 32.500 0.061 0.000 0.713 213 K HN 0.371 nan 8.250 nan 0.000 0.443 214 E N -0.277 119.913 120.200 -0.017 0.000 2.152 214 E HA -0.101 4.246 4.350 -0.006 0.000 0.192 214 E C 1.945 178.541 176.600 -0.007 0.000 0.983 214 E CA 0.711 57.074 56.400 -0.062 0.000 0.818 214 E CB 0.234 29.890 29.700 -0.073 0.000 0.758 214 E HN 0.225 nan 8.360 nan 0.000 0.467 215 K N 0.063 120.486 120.400 0.037 0.000 2.211 215 K HA 0.078 4.395 4.320 -0.006 0.000 0.201 215 K C 1.816 178.484 176.600 0.114 0.000 1.052 215 K CA 0.653 56.989 56.287 0.082 0.000 0.973 215 K CB 0.490 33.074 32.500 0.141 0.000 0.766 215 K HN 0.163 nan 8.250 nan 0.000 0.466 216 L N -0.122 121.173 121.223 0.120 0.000 2.840 216 L HA 0.283 4.620 4.340 -0.006 0.000 0.249 216 L C 0.683 177.708 176.870 0.259 0.000 1.119 216 L CA -0.287 54.656 54.840 0.171 0.000 0.930 216 L CB 0.481 42.621 42.059 0.136 0.000 1.295 216 L HN -0.139 nan 8.230 nan 0.000 0.534 217 A N 0.692 123.670 122.820 0.263 0.000 2.445 217 A HA 0.389 4.705 4.320 -0.006 0.000 0.242 217 A C -0.762 177.113 177.584 0.486 0.000 1.075 217 A CA 0.290 52.516 52.037 0.314 0.000 0.777 217 A CB -0.204 19.025 19.000 0.381 0.000 1.013 217 A HN 0.342 nan 8.150 nan 0.000 0.493 218 Y N -1.340 119.120 120.300 0.267 0.000 2.625 218 Y HA 0.636 5.184 4.550 -0.003 0.000 0.338 218 Y C -0.938 175.063 175.900 0.169 0.000 1.123 218 Y CA -1.557 56.694 58.100 0.251 0.000 1.046 218 Y CB 0.841 39.419 38.460 0.196 0.000 1.299 218 Y HN 0.367 nan 8.280 nan 0.000 0.464 219 V N 2.630 122.681 119.914 0.228 0.000 2.407 219 V HA 0.673 4.790 4.120 -0.006 0.000 0.278 219 V C 0.397 176.564 176.094 0.121 0.000 1.037 219 V CA -0.457 61.877 62.300 0.057 0.000 0.900 219 V CB 0.725 32.585 31.823 0.061 0.000 0.983 219 V HN 0.999 nan 8.190 nan 0.000 0.459 220 A N 4.319 127.147 122.820 0.014 0.000 2.450 220 A HA 0.398 4.714 4.320 -0.006 0.000 0.255 220 A C 0.944 178.487 177.584 -0.068 0.000 1.096 220 A CA -0.289 51.748 52.037 0.000 0.000 0.778 220 A CB 0.265 19.180 19.000 -0.143 0.000 1.031 220 A HN 0.859 nan 8.150 nan 0.000 0.494 221 L N 1.522 122.716 121.223 -0.047 0.000 1.989 221 L HA -0.062 4.275 4.340 -0.006 0.000 0.211 221 L C 0.599 177.411 176.870 -0.097 0.000 1.071 221 L CA 2.367 57.157 54.840 -0.085 0.000 0.749 221 L CB -0.203 41.824 42.059 -0.053 0.000 0.890 221 L HN 0.778 nan 8.230 nan 0.000 0.431 222 D N -1.864 118.491 120.400 -0.076 0.000 2.462 222 D HA 0.061 4.697 4.640 -0.006 0.000 0.245 222 D C 0.664 176.940 176.300 -0.040 0.000 1.122 222 D CA -0.477 53.491 54.000 -0.053 0.000 0.864 222 D CB 0.678 41.444 40.800 -0.057 0.000 1.098 222 D HN 0.090 nan 8.370 nan 0.000 0.541 223 F N 3.680 123.550 119.950 -0.133 0.000 2.134 223 F HA -0.115 4.410 4.527 -0.004 0.000 0.299 223 F C 1.715 177.499 175.800 -0.026 0.000 1.097 223 F CA 1.529 59.479 58.000 -0.084 0.000 1.264 223 F CB 0.404 39.401 39.000 -0.005 0.000 1.001 223 F HN 0.384 nan 8.300 nan 0.000 0.479 224 E N 0.485 120.606 120.200 -0.132 0.000 2.112 224 E HA -0.071 4.275 4.350 -0.006 0.000 0.190 224 E C 2.468 178.958 176.600 -0.184 0.000 0.979 224 E CA 0.989 57.267 56.400 -0.203 0.000 0.814 224 E CB -1.000 28.672 29.700 -0.047 0.000 0.762 224 E HN 0.450 nan 8.360 nan 0.000 0.460 225 A N 2.007 124.746 122.820 -0.136 0.000 1.940 225 A HA -0.215 4.101 4.320 -0.006 0.000 0.219 225 A C 2.075 179.551 177.584 -0.181 0.000 1.176 225 A CA 1.446 53.407 52.037 -0.127 0.000 0.631 225 A CB -0.256 18.686 19.000 -0.097 0.000 0.814 225 A HN 0.065 nan 8.150 nan 0.000 0.446 226 E N -0.951 119.065 120.200 -0.306 0.000 2.076 226 E HA -0.089 4.257 4.350 -0.006 0.000 0.190 226 E C 2.074 178.483 176.600 -0.317 0.000 0.979 226 E CA 0.770 56.880 56.400 -0.482 0.000 0.807 226 E CB -0.365 28.705 29.700 -1.049 0.000 0.761 226 E HN 0.470 nan 8.360 nan 0.000 0.454 227 M N 0.693 120.129 119.600 -0.272 0.000 2.108 227 M HA -0.188 4.289 4.480 -0.006 0.000 0.261 227 M C 2.123 178.399 176.300 -0.040 0.000 1.066 227 M CA 1.557 56.814 55.300 -0.072 0.000 1.107 227 M CB -0.880 31.536 32.600 -0.307 0.000 1.356 227 M HN 0.039 nan 8.290 nan 0.000 0.406 228 Q N -0.766 118.982 119.800 -0.086 0.000 2.016 228 Q HA -0.093 4.244 4.340 -0.006 0.000 0.200 228 Q C 2.005 177.989 176.000 -0.026 0.000 0.978 228 Q CA 2.234 58.006 55.803 -0.051 0.000 0.833 228 Q CB -0.390 28.314 28.738 -0.058 0.000 0.895 228 Q HN 0.451 nan 8.270 nan 0.000 0.427 229 T N 0.202 114.733 114.554 -0.038 0.000 2.778 229 T HA -0.230 4.117 4.350 -0.006 0.000 0.269 229 T C 1.612 176.331 174.700 0.032 0.000 1.050 229 T CA 1.316 63.408 62.100 -0.013 0.000 1.137 229 T CB -0.309 68.538 68.868 -0.034 0.000 0.860 229 T HN 0.419 nan 8.240 nan 0.000 0.468 230 A N 0.681 123.546 122.820 0.074 0.000 1.975 230 A HA 0.494 4.810 4.320 -0.006 0.000 0.215 230 A C 2.512 180.135 177.584 0.066 0.000 1.170 230 A CA 1.139 53.250 52.037 0.124 0.000 0.656 230 A CB -0.644 18.509 19.000 0.256 0.000 0.821 230 A HN 0.469 nan 8.150 nan 0.000 0.449 231 A N 0.015 122.858 122.820 0.038 0.000 2.066 231 A HA 0.049 4.365 4.320 -0.006 0.000 0.218 231 A C 2.108 179.698 177.584 0.010 0.000 1.157 231 A CA 1.887 53.932 52.037 0.014 0.000 0.670 231 A CB -0.418 18.580 19.000 -0.002 0.000 0.804 231 A HN 1.008 nan 8.150 nan 0.000 0.453 232 S N -2.369 113.338 115.700 0.012 0.000 2.629 232 S HA 0.462 4.928 4.470 -0.006 0.000 0.236 232 S C 0.170 174.777 174.600 0.011 0.000 1.010 232 S CA 0.536 58.740 58.200 0.007 0.000 0.981 232 S CB -0.093 63.106 63.200 -0.001 0.000 0.919 232 S HN 0.535 nan 8.310 nan 0.000 0.514 233 S N -0.902 114.810 115.700 0.021 0.000 2.587 233 S HA 0.585 5.051 4.470 -0.006 0.000 0.269 233 S C -0.215 174.407 174.600 0.037 0.000 1.154 233 S CA -0.334 57.880 58.200 0.024 0.000 0.824 233 S CB 1.291 64.504 63.200 0.022 0.000 1.118 233 S HN 0.051 nan 8.310 nan 0.000 0.462 234 S N 1.216 116.938 115.700 0.037 0.000 2.540 234 S HA 0.298 4.765 4.470 -0.006 0.000 0.218 234 S C 1.623 176.257 174.600 0.056 0.000 0.977 234 S CA 0.425 58.654 58.200 0.047 0.000 0.918 234 S CB -0.068 63.155 63.200 0.039 0.000 0.806 234 S HN 0.793 nan 8.310 nan 0.000 0.496 235 A N 1.045 123.895 122.820 0.049 0.000 2.070 235 A HA 0.052 4.368 4.320 -0.006 0.000 0.220 235 A C 1.686 179.307 177.584 0.062 0.000 1.159 235 A CA 1.024 53.087 52.037 0.044 0.000 0.656 235 A CB -0.389 18.627 19.000 0.027 0.000 0.800 235 A HN 0.533 nan 8.150 nan 0.000 0.453 236 L N -0.648 120.636 121.223 0.103 0.000 2.567 236 L HA 0.094 4.431 4.340 -0.006 0.000 0.225 236 L C 0.355 177.334 176.870 0.181 0.000 1.119 236 L CA -0.115 54.825 54.840 0.168 0.000 0.871 236 L CB -0.142 42.087 42.059 0.283 0.000 1.036 236 L HN 0.368 nan 8.230 nan 0.000 0.459 237 E N 1.241 121.520 120.200 0.132 0.000 2.354 237 E HA 0.223 4.570 4.350 -0.006 0.000 0.269 237 E C -0.360 176.308 176.600 0.114 0.000 1.036 237 E CA -0.063 56.411 56.400 0.123 0.000 0.876 237 E CB 0.957 30.716 29.700 0.098 0.000 1.009 237 E HN -0.054 nan 8.360 nan 0.000 0.416 238 K N 1.103 121.577 120.400 0.123 0.000 2.385 238 K HA 0.415 4.732 4.320 -0.006 0.000 0.248 238 K C -0.762 175.910 176.600 0.121 0.000 0.955 238 K CA -0.768 55.589 56.287 0.117 0.000 0.816 238 K CB 2.222 34.803 32.500 0.135 0.000 1.250 238 K HN 0.307 nan 8.250 nan 0.000 0.434 239 S N 0.964 116.728 115.700 0.106 0.000 2.585 239 S HA 0.419 4.886 4.470 -0.006 0.000 0.277 239 S C -1.121 173.565 174.600 0.144 0.000 1.241 239 S CA -0.474 57.786 58.200 0.101 0.000 1.041 239 S CB 0.377 63.609 63.200 0.054 0.000 0.987 239 S HN 0.496 nan 8.310 nan 0.000 0.512 240 Y N 1.711 122.009 120.300 -0.003 0.000 2.354 240 Y HA 0.331 4.878 4.550 -0.003 0.000 0.330 240 Y C -0.525 175.362 175.900 -0.020 0.000 1.011 240 Y CA -0.567 57.529 58.100 -0.008 0.000 1.099 240 Y CB 1.010 39.464 38.460 -0.009 0.000 1.179 240 Y HN 0.672 nan 8.280 nan 0.000 0.442 241 E N 6.825 126.675 120.200 -0.583 0.000 2.152 241 E HA 0.329 4.676 4.350 -0.006 0.000 0.285 241 E C -0.918 175.416 176.600 -0.443 0.000 1.043 241 E CA -0.361 55.809 56.400 -0.384 0.000 0.839 241 E CB 0.668 30.206 29.700 -0.270 0.000 1.069 241 E HN 0.767 nan 8.360 nan 0.000 0.399 242 L N 5.649 126.783 121.223 -0.148 0.000 2.475 242 L HA 0.168 4.504 4.340 -0.006 0.000 0.253 242 L C -1.429 175.422 176.870 -0.032 0.000 1.198 242 L CA -1.609 53.227 54.840 -0.007 0.000 0.814 242 L CB 0.119 42.220 42.059 0.070 0.000 1.134 242 L HN 0.544 nan 8.230 nan 0.000 0.478 243 P HA -0.179 nan 4.420 nan 0.000 0.217 243 P C 0.499 177.796 177.300 -0.005 0.000 1.148 243 P CA 1.193 64.296 63.100 0.006 0.000 0.828 243 P CB -0.020 31.700 31.700 0.034 0.000 0.783 244 D N -2.573 117.827 120.400 -0.000 0.000 2.340 244 D HA 0.106 4.742 4.640 -0.006 0.000 0.220 244 D C 1.471 177.762 176.300 -0.016 0.000 1.039 244 D CA 0.760 54.758 54.000 -0.005 0.000 0.866 244 D CB -0.688 40.112 40.800 0.000 0.000 0.913 244 D HN 0.230 nan 8.370 nan 0.000 0.523 245 G N -0.443 108.340 108.800 -0.029 0.000 2.232 245 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.226 245 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.226 245 G C 0.108 174.986 174.900 -0.036 0.000 0.996 245 G CA -0.071 45.008 45.100 -0.036 0.000 0.626 245 G HN 0.451 nan 8.290 nan 0.000 0.509 246 Q N 0.516 120.299 119.800 -0.028 0.000 2.330 246 Q HA 0.461 4.798 4.340 -0.006 0.000 0.279 246 Q C -0.028 175.951 176.000 -0.035 0.000 1.024 246 Q CA 0.092 55.879 55.803 -0.026 0.000 0.900 246 Q CB 1.907 30.630 28.738 -0.024 0.000 1.221 246 Q HN 0.212 nan 8.270 nan 0.000 0.396 247 V N 5.005 124.902 119.914 -0.028 0.000 2.394 247 V HA 0.439 4.556 4.120 -0.006 0.000 0.282 247 V C 0.115 176.197 176.094 -0.019 0.000 1.031 247 V CA -0.512 61.773 62.300 -0.025 0.000 0.881 247 V CB 0.892 32.706 31.823 -0.015 0.000 0.982 247 V HN 0.608 nan 8.190 nan 0.000 0.451 248 I N 1.478 122.027 120.570 -0.035 0.000 2.797 248 I HA 0.752 4.919 4.170 -0.006 0.000 0.307 248 I C -0.151 175.974 176.117 0.012 0.000 1.033 248 I CA -0.454 60.764 61.300 -0.136 0.000 1.071 248 I CB 2.405 40.036 38.000 -0.615 0.000 1.255 248 I HN 0.415 nan 8.210 nan 0.000 0.445 249 T N 5.352 119.983 114.554 0.128 0.000 2.795 249 T HA 0.561 4.907 4.350 -0.006 0.000 0.282 249 T C -0.068 174.756 174.700 0.207 0.000 0.980 249 T CA -0.339 61.865 62.100 0.172 0.000 1.012 249 T CB 1.152 70.123 68.868 0.171 0.000 0.936 249 T HN 0.310 nan 8.240 nan 0.000 0.457 250 I N 3.011 123.669 120.570 0.147 0.000 2.355 250 I HA 0.445 4.612 4.170 -0.006 0.000 0.288 250 I C 0.922 177.102 176.117 0.104 0.000 0.999 250 I CA -0.423 60.949 61.300 0.119 0.000 1.163 250 I CB 0.720 38.763 38.000 0.070 0.000 1.316 250 I HN 0.809 nan 8.210 nan 0.000 0.454 251 G N 5.637 114.477 108.800 0.067 0.000 2.754 251 G HA2 -0.026 3.930 3.960 -0.006 0.000 0.210 251 G HA3 -0.026 3.930 3.960 -0.006 0.000 0.210 251 G C 0.782 175.659 174.900 -0.038 0.000 2.092 251 G CA 0.147 45.280 45.100 0.055 0.000 0.766 251 G HN 0.582 nan 8.290 nan 0.000 0.745 252 N N 0.881 119.477 118.700 -0.173 0.000 2.463 252 N HA 0.053 4.789 4.740 -0.006 0.000 0.181 252 N C 1.389 176.438 175.510 -0.768 0.000 1.078 252 N CA 1.006 53.703 53.050 -0.589 0.000 0.902 252 N CB -0.015 38.236 38.487 -0.393 0.000 0.970 252 N HN 0.381 nan 8.380 nan 0.000 0.451 253 E N 0.786 120.764 120.200 -0.370 0.000 2.204 253 E HA -0.055 4.292 4.350 -0.006 0.000 0.195 253 E C 1.759 178.189 176.600 -0.285 0.000 0.990 253 E CA 0.792 57.020 56.400 -0.286 0.000 0.821 253 E CB -0.089 29.517 29.700 -0.156 0.000 0.750 253 E HN 0.424 nan 8.360 nan 0.000 0.477 254 R N -0.271 120.067 120.500 -0.270 0.000 2.083 254 R HA -0.137 4.199 4.340 -0.006 0.000 0.237 254 R C 2.018 178.157 176.300 -0.268 0.000 1.137 254 R CA 1.841 57.868 56.100 -0.120 0.000 0.951 254 R CB -0.361 30.023 30.300 0.140 0.000 0.851 254 R HN 0.397 nan 8.270 nan 0.000 0.434 255 F N -1.238 118.480 119.950 -0.386 0.000 2.717 255 F HA 0.333 4.857 4.527 -0.004 0.000 0.295 255 F C 1.757 177.518 175.800 -0.066 0.000 1.117 255 F CA -0.351 57.368 58.000 -0.467 0.000 1.361 255 F CB -0.168 38.367 39.000 -0.775 0.000 1.112 255 F HN -0.296 nan 8.300 nan 0.000 0.594 256 R N 0.284 120.610 120.500 -0.291 0.000 2.115 256 R HA -0.098 4.238 4.340 -0.006 0.000 0.230 256 R C 2.345 178.767 176.300 0.203 0.000 1.111 256 R CA 1.261 57.437 56.100 0.127 0.000 0.976 256 R CB -0.992 29.317 30.300 0.014 0.000 0.870 256 R HN 0.576 nan 8.270 nan 0.000 0.445 257 C N 1.888 121.212 119.300 0.039 0.000 2.496 257 C HA 0.015 4.472 4.460 -0.006 0.000 0.281 257 C C -0.461 174.523 174.990 -0.010 0.000 1.250 257 C CA 0.596 59.692 59.018 0.130 0.000 1.717 257 C CB -1.002 26.746 27.740 0.012 0.000 2.082 257 C HN 0.260 nan 8.230 nan 0.000 0.472 258 P HA -0.075 nan 4.420 nan 0.000 0.223 258 P C 1.174 178.342 177.300 -0.220 0.000 1.151 258 P CA 1.628 64.403 63.100 -0.542 0.000 0.787 258 P CB -0.327 30.649 31.700 -1.207 0.000 0.788 259 E N 1.374 121.499 120.200 -0.126 0.000 2.169 259 E HA -0.216 4.131 4.350 -0.006 0.000 0.202 259 E C 2.002 178.389 176.600 -0.357 0.000 1.016 259 E CA 1.685 57.958 56.400 -0.212 0.000 0.817 259 E CB -1.200 28.276 29.700 -0.373 0.000 0.736 259 E HN 0.168 nan 8.360 nan 0.000 0.462 260 A N -0.119 122.530 122.820 -0.284 0.000 2.131 260 A HA -0.149 4.168 4.320 -0.006 0.000 0.220 260 A C 2.134 179.524 177.584 -0.325 0.000 1.158 260 A CA 1.214 53.014 52.037 -0.395 0.000 0.665 260 A CB -0.580 18.208 19.000 -0.353 0.000 0.795 260 A HN 0.353 nan 8.150 nan 0.000 0.460 261 L N -2.344 118.719 121.223 -0.266 0.000 2.056 261 L HA -0.108 4.229 4.340 -0.006 0.000 0.207 261 L C 2.184 178.779 176.870 -0.459 0.000 1.078 261 L CA 1.236 55.861 54.840 -0.359 0.000 0.749 261 L CB -0.413 41.383 42.059 -0.439 0.000 0.901 261 L HN 0.448 nan 8.230 nan 0.000 0.433 262 F N -0.666 119.128 119.950 -0.260 0.000 2.512 262 F HA 0.009 4.533 4.527 -0.005 0.000 0.296 262 F C 0.954 176.596 175.800 -0.264 0.000 1.110 262 F CA 0.351 58.206 58.000 -0.243 0.000 1.446 262 F CB 0.113 38.866 39.000 -0.412 0.000 1.092 262 F HN 0.064 nan 8.300 nan 0.000 0.554 263 Q N 0.393 119.981 119.800 -0.353 0.000 2.932 263 Q HA 0.202 4.539 4.340 -0.006 0.000 0.248 263 Q C -2.229 173.469 176.000 -0.503 0.000 0.982 263 Q CA -1.596 53.898 55.803 -0.515 0.000 0.730 263 Q CB 1.186 29.328 28.738 -0.994 0.000 1.249 263 Q HN 0.037 nan 8.270 nan 0.000 0.476 264 P HA -0.177 nan 4.420 nan 0.000 0.228 264 P C 1.397 178.613 177.300 -0.141 0.000 1.151 264 P CA 1.072 64.043 63.100 -0.215 0.000 0.770 264 P CB 0.280 31.886 31.700 -0.156 0.000 0.786 265 S N -0.992 114.649 115.700 -0.099 0.000 2.383 265 S HA -0.219 4.248 4.470 -0.006 0.000 0.229 265 S C 1.889 176.567 174.600 0.130 0.000 1.030 265 S CA 0.989 59.199 58.200 0.017 0.000 1.002 265 S CB -2.027 61.204 63.200 0.052 0.000 0.829 265 S HN 0.170 nan 8.310 nan 0.000 0.467 266 F N 1.404 121.256 119.950 -0.164 0.000 2.257 266 F HA -0.080 4.440 4.527 -0.012 0.000 0.302 266 F C 1.632 177.240 175.800 -0.320 0.000 1.056 266 F CA 0.663 58.522 58.000 -0.235 0.000 1.353 266 F CB -0.266 38.491 39.000 -0.404 0.000 1.064 266 F HN 0.254 nan 8.300 nan 0.000 0.520 267 L N -0.493 120.670 121.223 -0.100 0.000 2.857 267 L HA 0.317 4.654 4.340 -0.006 0.000 0.249 267 L C 1.188 178.029 176.870 -0.048 0.000 1.172 267 L CA 0.200 54.958 54.840 -0.136 0.000 0.980 267 L CB -0.061 41.887 42.059 -0.184 0.000 1.299 267 L HN 0.198 nan 8.230 nan 0.000 0.535 268 G N 1.465 110.256 108.800 -0.014 0.000 2.314 268 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.292 268 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.292 268 G C -0.132 174.756 174.900 -0.020 0.000 1.059 268 G CA 0.266 45.363 45.100 -0.004 0.000 0.982 268 G HN 0.314 nan 8.290 nan 0.000 0.505 269 M N -0.493 119.086 119.600 -0.034 0.000 2.456 269 M HA 0.373 4.849 4.480 -0.006 0.000 0.324 269 M C 1.200 177.476 176.300 -0.040 0.000 1.124 269 M CA -0.980 54.294 55.300 -0.045 0.000 0.959 269 M CB 1.446 34.005 32.600 -0.070 0.000 1.692 269 M HN 0.100 nan 8.290 nan 0.000 0.444 270 E N 0.542 120.720 120.200 -0.036 0.000 2.107 270 E HA -0.009 4.338 4.350 -0.006 0.000 0.191 270 E C 0.222 176.796 176.600 -0.044 0.000 0.982 270 E CA 0.577 56.958 56.400 -0.032 0.000 0.809 270 E CB -0.119 29.565 29.700 -0.026 0.000 0.756 270 E HN 0.700 nan 8.360 nan 0.000 0.459 271 S N 1.489 117.154 115.700 -0.057 0.000 2.559 271 S HA 0.186 4.652 4.470 -0.006 0.000 0.282 271 S C 0.388 174.942 174.600 -0.077 0.000 1.336 271 S CA -0.051 58.108 58.200 -0.069 0.000 1.037 271 S CB 0.625 63.775 63.200 -0.084 0.000 0.853 271 S HN 0.337 nan 8.310 nan 0.000 0.523 272 A N 1.908 124.678 122.820 -0.083 0.000 2.407 272 A HA 0.568 4.885 4.320 -0.006 0.000 0.248 272 A C 1.035 178.544 177.584 -0.125 0.000 1.082 272 A CA -0.092 51.883 52.037 -0.104 0.000 0.785 272 A CB -0.456 18.477 19.000 -0.111 0.000 1.020 272 A HN 1.007 nan 8.150 nan 0.000 0.489 273 G N -0.126 108.605 108.800 -0.116 0.000 2.712 273 G HA2 0.330 4.286 3.960 -0.006 0.000 0.258 273 G HA3 0.330 4.286 3.960 -0.006 0.000 0.258 273 G C 1.017 175.840 174.900 -0.127 0.000 1.241 273 G CA 0.099 45.164 45.100 -0.058 0.000 0.923 273 G HN 1.184 nan 8.290 nan 0.000 0.548 274 I N -1.868 118.603 120.570 -0.166 0.000 2.394 274 I HA -0.160 4.006 4.170 -0.006 0.000 0.251 274 I C 2.376 178.469 176.117 -0.040 0.000 1.136 274 I CA 1.750 62.937 61.300 -0.189 0.000 1.425 274 I CB -0.634 37.161 38.000 -0.342 0.000 1.079 274 I HN 0.613 nan 8.210 nan 0.000 0.425 275 H N 1.282 120.292 119.070 -0.100 0.000 2.353 275 H HA -0.080 4.472 4.556 -0.007 0.000 0.300 275 H C 1.660 177.038 175.328 0.084 0.000 1.090 275 H CA 1.897 57.992 56.048 0.079 0.000 1.327 275 H CB -1.007 28.883 29.762 0.213 0.000 1.383 275 H HN 0.543 nan 8.280 nan 0.000 0.508 276 E N 0.348 120.229 120.200 -0.532 0.000 2.112 276 E HA -0.067 4.280 4.350 -0.006 0.000 0.190 276 E C 2.060 178.617 176.600 -0.072 0.000 0.979 276 E CA 1.202 57.432 56.400 -0.283 0.000 0.814 276 E CB 0.192 29.649 29.700 -0.405 0.000 0.762 276 E HN 0.547 nan 8.360 nan 0.000 0.460 277 T N 0.467 114.953 114.554 -0.113 0.000 2.699 277 T HA -0.168 4.178 4.350 -0.006 0.000 0.268 277 T C 1.947 176.616 174.700 -0.051 0.000 1.036 277 T CA 1.770 63.825 62.100 -0.075 0.000 1.147 277 T CB -0.455 68.356 68.868 -0.094 0.000 0.862 277 T HN 0.158 nan 8.240 nan 0.000 0.446 278 T N 0.886 115.424 114.554 -0.026 0.000 2.737 278 T HA -0.080 4.266 4.350 -0.006 0.000 0.265 278 T C 1.621 176.299 174.700 -0.037 0.000 1.038 278 T CA 1.259 63.346 62.100 -0.021 0.000 1.144 278 T CB -0.554 68.329 68.868 0.026 0.000 0.866 278 T HN 0.498 nan 8.240 nan 0.000 0.434 279 Y N 2.488 122.742 120.300 -0.077 0.000 2.128 279 Y HA -0.213 4.332 4.550 -0.007 0.000 0.284 279 Y C 2.043 177.894 175.900 -0.082 0.000 1.154 279 Y CA 1.580 59.640 58.100 -0.066 0.000 1.149 279 Y CB -0.812 37.651 38.460 0.004 0.000 0.976 279 Y HN 0.275 nan 8.280 nan 0.000 0.505 280 N N -0.828 117.772 118.700 -0.167 0.000 2.166 280 N HA -0.188 4.548 4.740 -0.006 0.000 0.186 280 N C 1.944 177.322 175.510 -0.220 0.000 1.019 280 N CA 1.141 54.065 53.050 -0.210 0.000 0.856 280 N CB -0.225 38.226 38.487 -0.060 0.000 0.993 280 N HN 0.248 nan 8.380 nan 0.000 0.426 281 S N 0.902 116.492 115.700 -0.182 0.000 2.355 281 S HA -0.002 4.464 4.470 -0.006 0.000 0.222 281 S C 1.962 176.429 174.600 -0.222 0.000 1.031 281 S CA 0.661 58.757 58.200 -0.174 0.000 0.993 281 S CB -0.122 62.998 63.200 -0.135 0.000 0.859 281 S HN 0.232 nan 8.310 nan 0.000 0.453 282 I N 1.454 121.850 120.570 -0.289 0.000 2.194 282 I HA -0.224 3.942 4.170 -0.006 0.000 0.246 282 I C 2.110 178.047 176.117 -0.300 0.000 1.093 282 I CA 1.028 62.120 61.300 -0.346 0.000 1.355 282 I CB -0.298 37.345 38.000 -0.594 0.000 1.046 282 I HN 0.307 nan 8.210 nan 0.000 0.413 283 M N 0.151 119.529 119.600 -0.371 0.000 2.476 283 M HA -0.091 4.386 4.480 -0.006 0.000 0.262 283 M C 1.787 177.995 176.300 -0.153 0.000 1.079 283 M CA 1.361 56.485 55.300 -0.293 0.000 1.104 283 M CB -0.859 31.481 32.600 -0.433 0.000 1.409 283 M HN 0.190 nan 8.290 nan 0.000 0.467 284 K N -0.577 119.744 120.400 -0.132 0.000 2.525 284 K HA 0.069 4.385 4.320 -0.006 0.000 0.192 284 K C 0.273 176.916 176.600 0.073 0.000 1.029 284 K CA 0.008 56.276 56.287 -0.031 0.000 1.029 284 K CB 0.003 32.475 32.500 -0.047 0.000 0.814 284 K HN 0.267 nan 8.250 nan 0.000 0.503 285 C N 1.303 120.605 119.300 0.002 0.000 2.397 285 C HA 0.173 4.630 4.460 -0.006 0.000 0.343 285 C C 0.339 175.335 174.990 0.010 0.000 1.188 285 C CA -1.429 57.617 59.018 0.047 0.000 1.992 285 C CB 1.039 28.748 27.740 -0.051 0.000 2.358 285 C HN 0.426 nan 8.230 nan 0.000 0.518 286 D N 1.035 121.434 120.400 -0.003 0.000 2.658 286 D HA -0.081 4.555 4.640 -0.006 0.000 0.230 286 D C 1.061 177.335 176.300 -0.044 0.000 1.118 286 D CA 0.477 54.448 54.000 -0.048 0.000 0.848 286 D CB 0.803 41.541 40.800 -0.102 0.000 1.160 286 D HN 0.396 nan 8.370 nan 0.000 0.497 287 V N 3.753 123.653 119.914 -0.024 0.000 2.439 287 V HA -0.278 3.838 4.120 -0.006 0.000 0.253 287 V C 1.313 177.410 176.094 0.005 0.000 1.074 287 V CA 2.336 64.635 62.300 -0.001 0.000 1.076 287 V CB -0.301 31.525 31.823 0.006 0.000 0.664 287 V HN 0.593 nan 8.190 nan 0.000 0.461 288 D N -0.079 120.310 120.400 -0.017 0.000 2.224 288 D HA -0.059 4.578 4.640 -0.006 0.000 0.205 288 D C 1.795 178.097 176.300 0.002 0.000 0.965 288 D CA 1.790 55.786 54.000 -0.007 0.000 0.852 288 D CB -0.114 40.673 40.800 -0.022 0.000 0.947 288 D HN 0.776 nan 8.370 nan 0.000 0.494 289 I N -2.427 118.122 120.570 -0.036 0.000 3.783 289 I HA 0.157 4.324 4.170 -0.006 0.000 0.310 289 I C 1.784 177.932 176.117 0.052 0.000 1.274 289 I CA -0.039 61.257 61.300 -0.007 0.000 1.294 289 I CB 0.194 38.099 38.000 -0.159 0.000 1.051 289 I HN -0.278 nan 8.210 nan 0.000 0.435 290 R N 2.301 122.829 120.500 0.046 0.000 2.105 290 R HA -0.199 4.138 4.340 -0.006 0.000 0.239 290 R C 2.210 178.638 176.300 0.214 0.000 1.135 290 R CA 2.072 58.216 56.100 0.073 0.000 0.967 290 R CB -0.501 29.858 30.300 0.098 0.000 0.861 290 R HN 0.441 nan 8.270 nan 0.000 0.442 291 K N 1.205 121.732 120.400 0.211 0.000 2.113 291 K HA -0.189 4.127 4.320 -0.006 0.000 0.208 291 K C 1.152 177.867 176.600 0.191 0.000 1.047 291 K CA 2.177 58.593 56.287 0.215 0.000 0.928 291 K CB -0.053 32.524 32.500 0.129 0.000 0.716 291 K HN 0.041 nan 8.250 nan 0.000 0.446 292 D N -0.156 120.336 120.400 0.153 0.000 2.277 292 D HA -0.044 4.592 4.640 -0.006 0.000 0.208 292 D C 1.620 177.990 176.300 0.117 0.000 0.962 292 D CA 0.529 54.612 54.000 0.137 0.000 0.865 292 D CB 0.120 41.015 40.800 0.158 0.000 0.939 292 D HN 0.143 nan 8.370 nan 0.000 0.510 293 L N -0.183 121.094 121.223 0.089 0.000 2.049 293 L HA -0.089 4.248 4.340 -0.006 0.000 0.203 293 L C 2.083 178.976 176.870 0.039 0.000 1.074 293 L CA 1.310 56.159 54.840 0.015 0.000 0.749 293 L CB -1.379 40.624 42.059 -0.094 0.000 0.907 293 L HN 0.059 nan 8.230 nan 0.000 0.439 294 Y N 0.112 120.444 120.300 0.054 0.000 2.274 294 Y HA -0.120 4.427 4.550 -0.006 0.000 0.290 294 Y C 2.396 178.330 175.900 0.057 0.000 1.145 294 Y CA 1.413 59.550 58.100 0.061 0.000 1.203 294 Y CB -0.772 37.726 38.460 0.065 0.000 0.984 294 Y HN 0.204 nan 8.280 nan 0.000 0.533 295 G N -1.083 107.850 108.800 0.220 0.000 2.920 295 G HA2 -0.088 3.869 3.960 -0.006 0.000 0.208 295 G HA3 -0.088 3.869 3.960 -0.006 0.000 0.208 295 G C 0.506 175.468 174.900 0.103 0.000 1.159 295 G CA 0.114 45.298 45.100 0.139 0.000 0.784 295 G HN 0.270 nan 8.290 nan 0.000 0.535 296 N N 0.704 119.462 118.700 0.097 0.000 2.687 296 N HA 0.140 4.877 4.740 -0.006 0.000 0.275 296 N C -1.021 174.523 175.510 0.057 0.000 1.789 296 N CA -0.134 52.957 53.050 0.069 0.000 0.806 296 N CB 2.059 40.581 38.487 0.058 0.000 1.256 296 N HN -0.119 nan 8.380 nan 0.000 0.500 297 V N 1.628 121.583 119.914 0.068 0.000 2.356 297 V HA 0.210 4.326 4.120 -0.006 0.000 0.258 297 V C 0.605 176.728 176.094 0.050 0.000 1.065 297 V CA -0.440 61.893 62.300 0.056 0.000 0.935 297 V CB 1.071 32.941 31.823 0.079 0.000 1.061 297 V HN 0.036 nan 8.190 nan 0.000 0.484 298 V N 7.199 127.132 119.914 0.033 0.000 2.383 298 V HA 0.362 4.478 4.120 -0.006 0.000 0.275 298 V C 0.158 176.268 176.094 0.027 0.000 1.036 298 V CA -0.365 61.952 62.300 0.029 0.000 0.889 298 V CB 1.364 33.197 31.823 0.016 0.000 0.985 298 V HN 0.612 nan 8.190 nan 0.000 0.459 299 L N 5.495 126.739 121.223 0.035 0.000 2.289 299 L HA 0.710 5.046 4.340 -0.006 0.000 0.285 299 L C 0.276 177.159 176.870 0.021 0.000 1.049 299 L CA 0.069 54.929 54.840 0.033 0.000 0.804 299 L CB 1.687 43.776 42.059 0.050 0.000 1.195 299 L HN 0.831 nan 8.230 nan 0.000 0.428 300 S N 1.246 116.955 115.700 0.014 0.000 2.579 300 S HA 0.971 5.438 4.470 -0.006 0.000 0.272 300 S C -0.404 174.195 174.600 -0.001 0.000 1.141 300 S CA -0.185 58.019 58.200 0.006 0.000 0.843 300 S CB 2.360 65.567 63.200 0.012 0.000 1.122 300 S HN 1.201 nan 8.310 nan 0.000 0.468 301 G N -0.060 108.730 108.800 -0.018 0.000 2.515 301 G HA2 0.383 4.340 3.960 -0.006 0.000 0.686 301 G HA3 0.383 4.340 3.960 -0.006 0.000 0.686 301 G C 0.614 175.469 174.900 -0.075 0.000 1.274 301 G CA -0.072 45.011 45.100 -0.028 0.000 0.874 301 G HN 1.710 nan 8.290 nan 0.000 0.631 302 G N -0.916 107.828 108.800 -0.094 0.000 2.440 302 G HA2 0.004 3.961 3.960 -0.006 0.000 0.218 302 G HA3 0.004 3.961 3.960 -0.006 0.000 0.218 302 G C 1.681 176.480 174.900 -0.169 0.000 1.154 302 G CA 2.325 47.337 45.100 -0.146 0.000 0.767 302 G HN 1.391 nan 8.290 nan 0.000 0.552 303 T N 0.643 115.144 114.554 -0.089 0.000 3.160 303 T HA 0.037 4.384 4.350 -0.006 0.000 0.257 303 T C 2.222 176.962 174.700 0.067 0.000 1.147 303 T CA 1.412 63.498 62.100 -0.023 0.000 1.064 303 T CB -0.171 68.735 68.868 0.064 0.000 0.949 303 T HN 0.538 nan 8.240 nan 0.000 0.526 304 T N -1.175 113.382 114.554 0.004 0.000 3.163 304 T HA 0.245 4.591 4.350 -0.006 0.000 0.252 304 T C 1.467 176.178 174.700 0.019 0.000 1.056 304 T CA -0.273 61.868 62.100 0.069 0.000 0.947 304 T CB -0.195 68.698 68.868 0.042 0.000 1.016 304 T HN 0.043 nan 8.240 nan 0.000 0.554 305 M N 0.821 120.329 119.600 -0.153 0.000 2.561 305 M HA 0.374 4.850 4.480 -0.006 0.000 0.238 305 M C -0.309 175.896 176.300 -0.159 0.000 1.131 305 M CA -0.690 54.498 55.300 -0.186 0.000 1.046 305 M CB -1.071 31.369 32.600 -0.267 0.000 1.532 305 M HN 0.298 nan 8.290 nan 0.000 0.497 306 F N 2.332 122.316 119.950 0.056 0.000 2.602 306 F HA 0.090 4.613 4.527 -0.008 0.000 0.385 306 F C -1.526 174.339 175.800 0.109 0.000 1.063 306 F CA -1.599 56.457 58.000 0.094 0.000 1.233 306 F CB -0.605 38.465 39.000 0.116 0.000 1.067 306 F HN 0.003 nan 8.300 nan 0.000 0.564 307 P HA 0.058 nan 4.420 nan 0.000 0.265 307 P C 0.836 178.289 177.300 0.255 0.000 1.187 307 P CA 1.192 64.422 63.100 0.216 0.000 0.766 307 P CB 0.586 32.402 31.700 0.193 0.000 0.820 308 G N 2.632 111.535 108.800 0.173 0.000 2.253 308 G HA2 -0.364 3.592 3.960 -0.006 0.000 0.251 308 G HA3 -0.364 3.592 3.960 -0.006 0.000 0.251 308 G C 0.994 175.975 174.900 0.136 0.000 0.998 308 G CA 0.272 45.462 45.100 0.151 0.000 0.621 308 G HN 0.563 nan 8.290 nan 0.000 0.524 309 I N 1.210 121.898 120.570 0.196 0.000 2.361 309 I HA 0.082 4.249 4.170 -0.006 0.000 0.251 309 I C 2.884 179.119 176.117 0.196 0.000 1.133 309 I CA 2.158 63.600 61.300 0.236 0.000 1.413 309 I CB -0.177 38.009 38.000 0.311 0.000 1.073 309 I HN 0.389 nan 8.210 nan 0.000 0.424 310 A N -0.013 122.892 122.820 0.141 0.000 1.929 310 A HA -0.200 4.116 4.320 -0.006 0.000 0.216 310 A C 1.894 179.530 177.584 0.087 0.000 1.176 310 A CA 1.811 53.916 52.037 0.113 0.000 0.628 310 A CB -0.560 18.492 19.000 0.087 0.000 0.816 310 A HN 0.401 nan 8.150 nan 0.000 0.444 311 D N -0.718 119.719 120.400 0.062 0.000 2.144 311 D HA -0.115 4.521 4.640 -0.006 0.000 0.200 311 D C 2.111 178.411 176.300 -0.001 0.000 0.978 311 D CA 1.260 55.277 54.000 0.029 0.000 0.833 311 D CB -0.188 40.622 40.800 0.017 0.000 0.961 311 D HN 0.332 nan 8.370 nan 0.000 0.470 312 R N 0.086 120.568 120.500 -0.030 0.000 2.090 312 R HA 0.032 4.369 4.340 -0.006 0.000 0.228 312 R C 2.029 178.287 176.300 -0.071 0.000 1.110 312 R CA 0.883 56.885 56.100 -0.162 0.000 0.973 312 R CB -0.365 29.699 30.300 -0.392 0.000 0.869 312 R HN 0.040 nan 8.270 nan 0.000 0.440 313 M N 0.924 120.596 119.600 0.121 0.000 2.117 313 M HA -0.151 4.326 4.480 -0.006 0.000 0.262 313 M C 1.937 178.327 176.300 0.151 0.000 1.065 313 M CA 1.458 56.894 55.300 0.227 0.000 1.114 313 M CB -1.280 31.460 32.600 0.233 0.000 1.361 313 M HN 0.291 nan 8.290 nan 0.000 0.408 314 N N 1.062 119.823 118.700 0.102 0.000 2.043 314 N HA -0.216 4.520 4.740 -0.006 0.000 0.193 314 N C 1.691 177.237 175.510 0.059 0.000 1.037 314 N CA 1.759 54.859 53.050 0.083 0.000 0.851 314 N CB -0.152 38.371 38.487 0.059 0.000 1.027 314 N HN 0.402 nan 8.380 nan 0.000 0.422 315 K N 0.588 121.001 120.400 0.022 0.000 2.009 315 K HA -0.137 4.180 4.320 -0.006 0.000 0.210 315 K C 1.680 178.287 176.600 0.011 0.000 1.049 315 K CA 1.346 57.630 56.287 -0.005 0.000 0.929 315 K CB -0.018 32.452 32.500 -0.049 0.000 0.714 315 K HN 0.043 nan 8.250 nan 0.000 0.440 316 E N 0.758 120.971 120.200 0.023 0.000 2.150 316 E HA -0.136 4.211 4.350 -0.006 0.000 0.193 316 E C 2.064 178.753 176.600 0.149 0.000 0.985 316 E CA 0.927 57.375 56.400 0.081 0.000 0.814 316 E CB -0.094 29.675 29.700 0.115 0.000 0.752 316 E HN 0.400 nan 8.360 nan 0.000 0.466 317 L N 0.307 121.631 121.223 0.168 0.000 2.131 317 L HA -0.078 4.258 4.340 -0.006 0.000 0.206 317 L C 2.348 179.294 176.870 0.127 0.000 1.087 317 L CA 1.014 55.978 54.840 0.207 0.000 0.767 317 L CB -0.424 41.804 42.059 0.282 0.000 0.917 317 L HN 0.070 nan 8.230 nan 0.000 0.441 318 T N 0.192 114.788 114.554 0.069 0.000 2.699 318 T HA -0.249 4.098 4.350 -0.006 0.000 0.268 318 T C 1.914 176.608 174.700 -0.010 0.000 1.036 318 T CA 1.560 63.666 62.100 0.010 0.000 1.147 318 T CB -0.221 68.651 68.868 0.007 0.000 0.862 318 T HN 0.460 nan 8.240 nan 0.000 0.446 319 A N 0.282 123.102 122.820 0.001 0.000 2.066 319 A HA 0.190 4.507 4.320 -0.006 0.000 0.218 319 A C 2.149 179.702 177.584 -0.052 0.000 1.157 319 A CA 0.884 52.909 52.037 -0.019 0.000 0.670 319 A CB -0.428 18.568 19.000 -0.006 0.000 0.804 319 A HN 0.493 nan 8.150 nan 0.000 0.453 320 L N -1.439 119.745 121.223 -0.065 0.000 2.408 320 L HA 0.267 4.604 4.340 -0.006 0.000 0.215 320 L C 1.330 178.124 176.870 -0.127 0.000 1.081 320 L CA 0.247 54.957 54.840 -0.217 0.000 0.840 320 L CB -0.045 41.775 42.059 -0.398 0.000 1.002 320 L HN 0.346 nan 8.230 nan 0.000 0.468 321 A N -0.053 122.760 122.820 -0.012 0.000 2.282 321 A HA 0.583 4.899 4.320 -0.006 0.000 0.319 321 A C -2.296 175.236 177.584 -0.086 0.000 1.121 321 A CA -1.379 50.631 52.037 -0.044 0.000 0.836 321 A CB -0.136 18.626 19.000 -0.397 0.000 1.146 321 A HN -0.110 nan 8.150 nan 0.000 0.494 322 P HA -0.016 nan 4.420 nan 0.000 0.264 322 P C 0.999 178.251 177.300 -0.080 0.000 1.179 322 P CA 0.709 63.775 63.100 -0.056 0.000 0.763 322 P CB 0.601 32.274 31.700 -0.045 0.000 0.806 323 S N 0.517 116.188 115.700 -0.049 0.000 2.500 323 S HA -0.130 4.336 4.470 -0.006 0.000 0.239 323 S C 1.198 175.769 174.600 -0.048 0.000 0.989 323 S CA 1.597 59.770 58.200 -0.045 0.000 0.951 323 S CB -1.195 61.988 63.200 -0.028 0.000 0.759 323 S HN 0.595 nan 8.310 nan 0.000 0.523 324 T N -2.218 112.303 114.554 -0.054 0.000 3.054 324 T HA 0.403 4.749 4.350 -0.006 0.000 0.255 324 T C 0.346 175.007 174.700 -0.064 0.000 1.035 324 T CA -0.524 61.549 62.100 -0.045 0.000 0.941 324 T CB -0.315 68.536 68.868 -0.028 0.000 1.026 324 T HN 0.256 nan 8.240 nan 0.000 0.533 325 M N 3.208 122.737 119.600 -0.119 0.000 2.284 325 M HA 0.217 4.693 4.480 -0.006 0.000 0.351 325 M C 0.201 176.438 176.300 -0.106 0.000 1.443 325 M CA -0.797 54.398 55.300 -0.175 0.000 1.031 325 M CB 0.122 32.465 32.600 -0.427 0.000 1.893 325 M HN 0.090 nan 8.290 nan 0.000 0.456 326 K N 5.971 126.343 120.400 -0.047 0.000 2.349 326 K HA 0.235 4.551 4.320 -0.006 0.000 0.289 326 K C -1.156 175.459 176.600 0.024 0.000 1.064 326 K CA -0.260 56.025 56.287 -0.004 0.000 0.947 326 K CB 0.241 32.754 32.500 0.021 0.000 1.007 326 K HN 0.614 nan 8.250 nan 0.000 0.478 327 I N 4.528 125.117 120.570 0.032 0.000 2.336 327 I HA 0.284 4.451 4.170 -0.006 0.000 0.292 327 I C -0.166 176.004 176.117 0.088 0.000 0.991 327 I CA -0.512 60.842 61.300 0.091 0.000 1.227 327 I CB 1.271 39.323 38.000 0.087 0.000 1.366 327 I HN 0.593 nan 8.210 nan 0.000 0.466 328 K N 6.706 127.170 120.400 0.107 0.000 2.471 328 K HA 0.562 4.878 4.320 -0.006 0.000 0.252 328 K C -1.288 175.365 176.600 0.089 0.000 0.938 328 K CA -0.602 55.735 56.287 0.084 0.000 0.796 328 K CB 1.888 34.430 32.500 0.070 0.000 1.161 328 K HN 0.393 nan 8.250 nan 0.000 0.425 329 I N 5.536 126.154 120.570 0.080 0.000 2.336 329 I HA 0.324 4.490 4.170 -0.006 0.000 0.292 329 I C -0.223 175.933 176.117 0.064 0.000 0.991 329 I CA -0.841 60.507 61.300 0.079 0.000 1.227 329 I CB 1.108 39.161 38.000 0.089 0.000 1.366 329 I HN 0.544 nan 8.210 nan 0.000 0.466 330 I N 5.586 126.191 120.570 0.059 0.000 2.354 330 I HA 0.500 4.666 4.170 -0.006 0.000 0.286 330 I C 0.247 176.392 176.117 0.046 0.000 1.007 330 I CA 0.041 61.370 61.300 0.049 0.000 1.167 330 I CB 1.682 39.708 38.000 0.044 0.000 1.320 330 I HN 0.697 nan 8.210 nan 0.000 0.458 331 A N 7.921 130.768 122.820 0.045 0.000 3.266 331 A HA 0.637 4.953 4.320 -0.006 0.000 0.310 331 A C -2.635 174.969 177.584 0.034 0.000 1.066 331 A CA -1.004 51.059 52.037 0.042 0.000 0.839 331 A CB -0.155 18.879 19.000 0.056 0.000 1.192 331 A HN 0.389 nan 8.150 nan 0.000 0.496 332 P HA 0.348 nan 4.420 nan 0.000 0.276 332 P C -2.289 175.019 177.300 0.013 0.000 1.244 332 P CA -1.303 61.812 63.100 0.024 0.000 0.801 332 P CB 0.842 32.559 31.700 0.029 0.000 1.006 333 P HA -0.166 nan 4.420 nan 0.000 0.218 333 P C 1.198 178.484 177.300 -0.024 0.000 1.148 333 P CA 1.474 64.572 63.100 -0.004 0.000 0.822 333 P CB -0.072 31.631 31.700 0.005 0.000 0.784 334 E N 0.986 121.184 120.200 -0.003 0.000 2.502 334 E HA -0.132 4.214 4.350 -0.006 0.000 0.194 334 E C 1.246 177.827 176.600 -0.031 0.000 1.062 334 E CA 0.151 56.548 56.400 -0.006 0.000 0.867 334 E CB -0.734 29.005 29.700 0.064 0.000 0.888 334 E HN 0.369 nan 8.360 nan 0.000 0.510 335 R N 1.213 121.693 120.500 -0.034 0.000 2.387 335 R HA 0.018 4.355 4.340 -0.006 0.000 0.203 335 R C 1.680 177.934 176.300 -0.077 0.000 1.121 335 R CA 0.531 56.617 56.100 -0.024 0.000 1.129 335 R CB -0.202 30.091 30.300 -0.011 0.000 0.905 335 R HN -0.034 nan 8.270 nan 0.000 0.477 336 K N 0.063 120.342 120.400 -0.202 0.000 2.308 336 K HA -0.006 4.310 4.320 -0.006 0.000 0.197 336 K C 0.042 176.492 176.600 -0.251 0.000 1.049 336 K CA 0.527 56.612 56.287 -0.337 0.000 0.991 336 K CB 0.380 32.494 32.500 -0.643 0.000 0.836 336 K HN 0.270 nan 8.250 nan 0.000 0.500 337 Y N 0.398 120.722 120.300 0.040 0.000 2.681 337 Y HA 0.265 4.811 4.550 -0.006 0.000 0.267 337 Y C 1.666 177.655 175.900 0.148 0.000 1.166 337 Y CA -0.511 57.644 58.100 0.091 0.000 1.209 337 Y CB 0.397 38.895 38.460 0.064 0.000 1.161 337 Y HN -0.075 nan 8.280 nan 0.000 0.534 338 S N -0.251 115.567 115.700 0.196 0.000 2.374 338 S HA -0.175 4.291 4.470 -0.006 0.000 0.227 338 S C 2.215 176.893 174.600 0.130 0.000 1.037 338 S CA 1.716 59.999 58.200 0.139 0.000 1.024 338 S CB -0.348 62.894 63.200 0.070 0.000 0.861 338 S HN 0.318 nan 8.310 nan 0.000 0.456 339 V N -0.174 119.819 119.914 0.132 0.000 2.295 339 V HA -0.197 3.919 4.120 -0.006 0.000 0.246 339 V C 1.827 177.976 176.094 0.091 0.000 1.049 339 V CA 1.880 64.232 62.300 0.087 0.000 1.024 339 V CB -0.707 31.166 31.823 0.084 0.000 0.648 339 V HN 0.696 nan 8.190 nan 0.000 0.447 340 W N 0.522 121.848 121.300 0.044 0.000 2.355 340 W HA -0.171 4.485 4.660 -0.007 0.000 0.309 340 W C 2.249 178.774 176.519 0.010 0.000 1.206 340 W CA 1.886 59.238 57.345 0.012 0.000 1.284 340 W CB -0.174 29.275 29.460 -0.019 0.000 1.145 340 W HN 0.182 nan 8.180 nan 0.000 0.502 341 I N 0.387 121.132 120.570 0.292 0.000 2.226 341 I HA -0.204 3.963 4.170 -0.006 0.000 0.245 341 I C 2.675 178.756 176.117 -0.061 0.000 1.100 341 I CA 1.474 62.873 61.300 0.164 0.000 1.374 341 I CB -1.364 36.789 38.000 0.255 0.000 1.057 341 I HN 0.164 nan 8.210 nan 0.000 0.413 342 G N 0.739 109.522 108.800 -0.028 0.000 2.469 342 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.219 342 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.219 342 G C 1.712 176.525 174.900 -0.145 0.000 1.150 342 G CA 0.966 46.043 45.100 -0.038 0.000 0.763 342 G HN 0.506 nan 8.290 nan 0.000 0.561 343 G N 0.189 108.829 108.800 -0.267 0.000 2.404 343 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.215 343 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.215 343 G C 2.058 176.643 174.900 -0.525 0.000 1.174 343 G CA 1.501 46.370 45.100 -0.386 0.000 0.780 343 G HN 0.482 nan 8.290 nan 0.000 0.537 344 S N 0.312 115.567 115.700 -0.741 0.000 2.365 344 S HA -0.149 4.318 4.470 -0.006 0.000 0.225 344 S C 2.406 176.812 174.600 -0.323 0.000 1.039 344 S CA 1.451 59.286 58.200 -0.609 0.000 1.033 344 S CB -0.320 62.489 63.200 -0.651 0.000 0.887 344 S HN 0.384 nan 8.310 nan 0.000 0.447 345 I N 0.819 121.241 120.570 -0.247 0.000 2.113 345 I HA -0.176 3.990 4.170 -0.006 0.000 0.238 345 I C 2.411 178.375 176.117 -0.255 0.000 1.070 345 I CA 1.220 62.410 61.300 -0.184 0.000 1.332 345 I CB -0.579 37.347 38.000 -0.123 0.000 1.044 345 I HN 0.322 nan 8.210 nan 0.000 0.402 346 L N 1.481 122.517 121.223 -0.312 0.000 2.021 346 L HA -0.244 4.092 4.340 -0.006 0.000 0.215 346 L C 2.489 178.889 176.870 -0.783 0.000 1.074 346 L CA 2.382 56.951 54.840 -0.450 0.000 0.760 346 L CB -0.697 41.128 42.059 -0.389 0.000 0.889 346 L HN 0.239 nan 8.230 nan 0.000 0.433 347 A N -2.153 120.161 122.820 -0.843 0.000 2.119 347 A HA -0.079 4.238 4.320 -0.006 0.000 0.217 347 A C 2.268 179.681 177.584 -0.284 0.000 1.153 347 A CA 1.493 52.949 52.037 -0.969 0.000 0.692 347 A CB -0.573 18.159 19.000 -0.448 0.000 0.799 347 A HN 0.538 nan 8.150 nan 0.000 0.458 348 S N -0.275 115.296 115.700 -0.215 0.000 2.496 348 S HA 0.193 4.660 4.470 -0.006 0.000 0.224 348 S C 0.692 175.266 174.600 -0.043 0.000 0.996 348 S CA -0.201 57.959 58.200 -0.066 0.000 0.927 348 S CB -0.329 62.833 63.200 -0.063 0.000 0.774 348 S HN 0.499 nan 8.310 nan 0.000 0.524 349 L N 2.363 123.527 121.223 -0.098 0.000 2.506 349 L HA 0.040 4.377 4.340 -0.006 0.000 0.281 349 L C 1.769 178.631 176.870 -0.015 0.000 1.228 349 L CA -0.272 54.526 54.840 -0.071 0.000 0.850 349 L CB 0.255 42.243 42.059 -0.119 0.000 1.110 349 L HN 0.268 nan 8.230 nan 0.000 0.496 350 S N -0.993 114.687 115.700 -0.034 0.000 2.447 350 S HA -0.140 4.326 4.470 -0.006 0.000 0.233 350 S C 1.468 176.029 174.600 -0.066 0.000 1.006 350 S CA 1.043 59.223 58.200 -0.034 0.000 0.957 350 S CB -0.586 62.592 63.200 -0.038 0.000 0.773 350 S HN 0.875 nan 8.310 nan 0.000 0.507 351 T N -2.170 112.340 114.554 -0.073 0.000 3.129 351 T HA 0.227 4.573 4.350 -0.006 0.000 0.251 351 T C 1.066 175.687 174.700 -0.133 0.000 1.117 351 T CA -0.154 61.880 62.100 -0.110 0.000 1.034 351 T CB -0.545 68.264 68.868 -0.098 0.000 0.968 351 T HN 0.300 nan 8.240 nan 0.000 0.526 352 F N 3.040 122.807 119.950 -0.305 0.000 2.234 352 F HA 0.052 4.576 4.527 -0.006 0.000 0.296 352 F C 2.583 177.910 175.800 -0.789 0.000 1.089 352 F CA 0.705 58.458 58.000 -0.412 0.000 1.343 352 F CB -0.409 38.435 39.000 -0.260 0.000 1.040 352 F HN 0.280 nan 8.300 nan 0.000 0.498 353 Q N 0.159 119.423 119.800 -0.894 0.000 2.268 353 Q HA -0.268 4.069 4.340 -0.006 0.000 0.210 353 Q C 1.299 176.438 176.000 -1.435 0.000 0.988 353 Q CA 1.879 56.748 55.803 -1.557 0.000 0.883 353 Q CB -0.965 27.367 28.738 -0.676 0.000 0.911 353 Q HN 0.607 nan 8.270 nan 0.000 0.430 354 Q N -1.151 118.172 119.800 -0.795 0.000 2.360 354 Q HA 0.132 4.468 4.340 -0.006 0.000 0.202 354 Q C 1.323 177.069 176.000 -0.424 0.000 0.915 354 Q CA 0.078 55.573 55.803 -0.513 0.000 0.943 354 Q CB 0.225 28.794 28.738 -0.282 0.000 1.064 354 Q HN 0.353 nan 8.270 nan 0.000 0.511 355 M N 0.308 119.554 119.600 -0.591 0.000 2.486 355 M HA 0.122 4.598 4.480 -0.006 0.000 0.264 355 M C 0.873 177.057 176.300 -0.194 0.000 1.125 355 M CA 0.213 55.287 55.300 -0.376 0.000 1.144 355 M CB -0.408 31.927 32.600 -0.442 0.000 1.353 355 M HN 0.277 nan 8.290 nan 0.000 0.466 356 W N 0.908 121.980 121.300 -0.379 0.000 2.215 356 W HA 0.520 5.176 4.660 -0.006 0.000 0.342 356 W C -0.468 176.074 176.519 0.039 0.000 1.237 356 W CA -1.241 56.002 57.345 -0.170 0.000 1.283 356 W CB 0.294 29.513 29.460 -0.401 0.000 1.131 356 W HN -0.159 nan 8.180 nan 0.000 0.606 357 I N 3.323 124.184 120.570 0.484 0.000 2.505 357 I HA -0.060 4.106 4.170 -0.006 0.000 0.287 357 I C 1.052 177.418 176.117 0.415 0.000 1.104 357 I CA 0.277 61.807 61.300 0.384 0.000 1.387 357 I CB 0.313 38.539 38.000 0.377 0.000 1.404 357 I HN 0.350 nan 8.210 nan 0.000 0.528 358 S N 4.830 120.722 115.700 0.320 0.000 2.617 358 S HA 0.217 4.683 4.470 -0.006 0.000 0.269 358 S C 1.003 175.626 174.600 0.037 0.000 1.292 358 S CA -0.795 57.533 58.200 0.213 0.000 1.010 358 S CB 1.695 65.036 63.200 0.235 0.000 0.944 358 S HN 0.650 nan 8.310 nan 0.000 0.536 359 K N 1.085 121.526 120.400 0.067 0.000 2.044 359 K HA -0.212 4.104 4.320 -0.006 0.000 0.210 359 K C 2.103 178.642 176.600 -0.102 0.000 1.049 359 K CA 2.175 58.412 56.287 -0.083 0.000 0.927 359 K CB -0.555 31.993 32.500 0.079 0.000 0.713 359 K HN 0.851 nan 8.250 nan 0.000 0.443 360 E N 0.265 120.449 120.200 -0.026 0.000 2.070 360 E HA -0.282 4.064 4.350 -0.006 0.000 0.197 360 E C 1.711 178.279 176.600 -0.053 0.000 1.004 360 E CA 1.849 58.235 56.400 -0.024 0.000 0.805 360 E CB -0.042 29.664 29.700 0.009 0.000 0.744 360 E HN 0.465 nan 8.360 nan 0.000 0.451 361 E N -0.790 119.382 120.200 -0.046 0.000 2.106 361 E HA -0.195 4.151 4.350 -0.006 0.000 0.192 361 E C 1.867 178.384 176.600 -0.138 0.000 0.984 361 E CA 1.054 57.420 56.400 -0.057 0.000 0.806 361 E CB -0.228 29.475 29.700 0.006 0.000 0.750 361 E HN 0.377 nan 8.360 nan 0.000 0.458 362 Y N 2.209 122.275 120.300 -0.390 0.000 2.145 362 Y HA -0.239 4.308 4.550 -0.006 0.000 0.286 362 Y C 1.698 177.420 175.900 -0.297 0.000 1.145 362 Y CA 1.775 59.571 58.100 -0.506 0.000 1.148 362 Y CB -0.025 37.696 38.460 -1.232 0.000 0.981 362 Y HN -0.039 nan 8.280 nan 0.000 0.507 363 D N 0.074 120.325 120.400 -0.249 0.000 2.178 363 D HA -0.198 4.438 4.640 -0.006 0.000 0.201 363 D C 2.009 178.180 176.300 -0.215 0.000 0.980 363 D CA 1.645 55.521 54.000 -0.207 0.000 0.842 363 D CB -0.260 40.494 40.800 -0.077 0.000 0.948 363 D HN 0.657 nan 8.370 nan 0.000 0.472 364 E N 0.046 120.139 120.200 -0.178 0.000 2.076 364 E HA -0.059 4.288 4.350 -0.006 0.000 0.190 364 E C 1.290 177.792 176.600 -0.164 0.000 0.979 364 E CA 1.014 57.333 56.400 -0.136 0.000 0.807 364 E CB 0.304 29.950 29.700 -0.089 0.000 0.761 364 E HN 0.045 nan 8.360 nan 0.000 0.454 365 S N -0.599 114.971 115.700 -0.216 0.000 2.520 365 S HA 0.344 4.810 4.470 -0.006 0.000 0.219 365 S C 0.638 175.078 174.600 -0.267 0.000 1.028 365 S CA 0.036 58.125 58.200 -0.185 0.000 0.921 365 S CB 1.085 64.220 63.200 -0.109 0.000 0.844 365 S HN 0.594 nan 8.310 nan 0.000 0.495 366 G N 2.683 111.165 108.800 -0.530 0.000 2.752 366 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.234 366 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.234 366 G C -2.378 172.312 174.900 -0.349 0.000 1.367 366 G CA -0.214 44.464 45.100 -0.704 0.000 0.879 366 G HN 0.196 nan 8.290 nan 0.000 0.563 367 P HA -0.021 nan 4.420 nan 0.000 0.222 367 P C 1.936 179.240 177.300 0.006 0.000 1.147 367 P CA 2.148 65.338 63.100 0.151 0.000 0.790 367 P CB -0.237 31.557 31.700 0.155 0.000 0.780 368 S N -1.077 114.614 115.700 -0.016 0.000 2.515 368 S HA -0.080 4.386 4.470 -0.006 0.000 0.231 368 S C 1.795 176.378 174.600 -0.029 0.000 0.987 368 S CA 0.169 58.374 58.200 0.008 0.000 0.936 368 S CB -1.383 61.897 63.200 0.133 0.000 0.766 368 S HN -0.048 nan 8.310 nan 0.000 0.528 369 I N 1.934 122.490 120.570 -0.025 0.000 2.423 369 I HA -0.091 4.076 4.170 -0.006 0.000 0.254 369 I C 2.210 178.332 176.117 0.008 0.000 1.151 369 I CA 0.484 61.792 61.300 0.012 0.000 1.421 369 I CB -0.619 37.390 38.000 0.016 0.000 1.079 369 I HN 0.282 nan 8.210 nan 0.000 0.431 370 V N 0.956 120.808 119.914 -0.104 0.000 2.490 370 V HA -0.277 3.840 4.120 -0.006 0.000 0.250 370 V C 2.372 178.412 176.094 -0.091 0.000 1.061 370 V CA 2.109 64.335 62.300 -0.125 0.000 1.064 370 V CB -0.866 30.856 31.823 -0.167 0.000 0.670 370 V HN 0.550 nan 8.190 nan 0.000 0.461 371 H N -0.062 119.069 119.070 0.102 0.000 2.529 371 H HA 0.105 4.658 4.556 -0.006 0.000 0.277 371 H C 2.252 177.645 175.328 0.110 0.000 0.999 371 H CA 0.940 57.045 56.048 0.096 0.000 1.256 371 H CB 0.078 29.866 29.762 0.044 0.000 1.402 371 H HN 0.476 nan 8.280 nan 0.000 0.566 372 R N 0.167 120.797 120.500 0.217 0.000 2.225 372 R HA 0.086 4.423 4.340 -0.006 0.000 0.194 372 R C 1.707 178.218 176.300 0.352 0.000 0.957 372 R CA 0.089 56.309 56.100 0.201 0.000 1.042 372 R CB 0.572 30.948 30.300 0.126 0.000 1.004 372 R HN 0.029 nan 8.270 nan 0.000 0.509 373 K N -0.021 120.556 120.400 0.294 0.000 2.276 373 K HA 0.170 4.487 4.320 -0.006 0.000 0.198 373 K C 0.336 177.095 176.600 0.265 0.000 1.052 373 K CA 0.469 56.926 56.287 0.284 0.000 0.984 373 K CB 0.728 33.357 32.500 0.214 0.000 0.836 373 K HN 0.036 nan 8.250 nan 0.000 0.490 374 C N 2.421 121.841 119.300 0.200 0.000 2.335 374 C HA 0.593 5.049 4.460 -0.006 0.000 0.318 374 C C -0.424 174.692 174.990 0.210 0.000 1.150 374 C CA -1.040 57.945 59.018 -0.056 0.000 1.466 374 C CB -1.407 26.122 27.740 -0.352 0.000 2.024 374 C HN 0.393 nan 8.230 nan 0.000 0.429 375 F N 0.000 120.036 119.950 0.144 0.000 2.286 375 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 375 F CA 0.000 58.113 58.000 0.188 0.000 1.383 375 F CB 0.000 39.098 39.000 0.163 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574