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 2a4m_1_B DATA FIRST_RESID 21 DATA SEQUENCE ARPRVLTGDR PTGALHLGHL AGSLQNRVRL QDEAELFVLL ADVQALTDHF DATA SEQUENCE DRPEQVRENV LAVALDYLAA GLDPQKTTCV VQSAVPELAE LTVYFLNLVT DATA SEQUENCE VSHLRQNPTV KAEIAQKGYG ERVPAGFFVY PVSQAADIAA FGATLVPVGD DATA SEQUENCE DQLPMLEQTR EIVRRFNALY APVLAEPQAQ LSRVPRLPGL DGQAKMSKSL DATA SEQUENCE GNAIALGDSA DEVARKVMGM YTDPGHLRAS DPGRVEGNPV FTFLDAFDPD DATA SEQUENCE PARVQALKDQ YRAGGLGDVK VKKHLIDVLN GVLAPIRTRR AEYERDPDAV DATA SEQUENCE LRFVTEGTAR GREVAAQTLG QVRRAMRLFG H 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.586 177.584 0.003 0.000 1.274 21 A CA 0.000 52.038 52.037 0.001 0.000 0.836 21 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 22 R N 0.922 121.422 120.500 -0.000 0.000 2.659 22 R HA 0.605 4.945 4.340 -0.000 0.000 0.418 22 R C -2.238 174.056 176.300 -0.010 0.000 1.076 22 R CA 0.078 56.177 56.100 -0.001 0.000 1.093 22 R CB -0.523 29.776 30.300 -0.001 0.000 1.400 22 R HN 0.767 nan 8.270 nan 0.000 0.583 23 P HA 0.337 nan 4.420 nan 0.000 0.281 23 P C -0.476 176.806 177.300 -0.030 0.000 1.252 23 P CA -0.165 62.922 63.100 -0.021 0.000 0.778 23 P CB 1.114 32.805 31.700 -0.016 0.000 0.895 24 R N 1.887 122.352 120.500 -0.059 0.000 2.210 24 R HA 0.570 4.910 4.340 -0.000 0.000 0.338 24 R C 0.131 176.378 176.300 -0.087 0.000 1.062 24 R CA -0.172 55.864 56.100 -0.107 0.000 0.902 24 R CB -0.607 29.572 30.300 -0.202 0.000 1.050 24 R HN 0.659 nan 8.270 nan 0.000 0.461 25 V N 2.217 122.107 119.914 -0.041 0.000 2.472 25 V HA 0.813 4.933 4.120 -0.000 0.000 0.290 25 V C -0.302 175.798 176.094 0.009 0.000 1.037 25 V CA -1.105 61.187 62.300 -0.014 0.000 0.908 25 V CB 1.810 33.635 31.823 0.002 0.000 0.985 25 V HN 0.827 nan 8.190 nan 0.000 0.454 26 L N 4.787 126.017 121.223 0.011 0.000 2.356 26 L HA 0.928 5.268 4.340 -0.000 0.000 0.277 26 L C 0.296 177.186 176.870 0.033 0.000 0.996 26 L CA -0.015 54.851 54.840 0.043 0.000 0.822 26 L CB 2.070 44.172 42.059 0.072 0.000 1.256 26 L HN 0.932 nan 8.230 nan 0.000 0.413 27 T N 1.278 115.841 114.554 0.015 0.000 2.906 27 T HA 1.007 5.357 4.350 -0.000 0.000 0.295 27 T C -0.281 174.420 174.700 0.002 0.000 1.075 27 T CA -0.380 61.719 62.100 -0.001 0.000 1.005 27 T CB 1.903 70.745 68.868 -0.043 0.000 1.136 27 T HN 0.973 nan 8.240 nan 0.000 0.498 28 G N 0.324 109.143 108.800 0.031 0.000 2.576 28 G HA2 0.605 4.565 3.960 -0.000 0.000 0.290 28 G HA3 0.605 4.565 3.960 -0.000 0.000 0.290 28 G C -2.399 172.550 174.900 0.082 0.000 1.442 28 G CA -0.842 44.296 45.100 0.063 0.000 0.792 28 G HN 0.797 nan 8.290 nan 0.000 0.491 29 D N -0.085 120.369 120.400 0.090 0.000 2.661 29 D HA 0.313 4.953 4.640 -0.000 0.000 0.228 29 D C -0.551 175.749 176.300 -0.001 0.000 1.183 29 D CA -0.672 53.352 54.000 0.039 0.000 0.844 29 D CB 2.481 43.285 40.800 0.005 0.000 1.555 29 D HN 0.261 nan 8.370 nan 0.000 0.453 30 R N 1.387 121.867 120.500 -0.035 0.000 2.248 30 R HA 0.278 4.618 4.340 -0.000 0.000 0.328 30 R C -2.280 173.968 176.300 -0.087 0.000 1.067 30 R CA -1.392 54.666 56.100 -0.069 0.000 0.924 30 R CB 0.410 30.640 30.300 -0.115 0.000 1.013 30 R HN -0.006 nan 8.270 nan 0.000 0.454 31 P HA 0.061 nan 4.420 nan 0.000 0.266 31 P C -0.118 177.144 177.300 -0.063 0.000 1.419 31 P CA 0.349 63.394 63.100 -0.091 0.000 1.112 31 P CB 0.734 32.384 31.700 -0.082 0.000 1.438 32 T N 0.271 114.792 114.554 -0.054 0.000 2.990 32 T HA 0.402 4.752 4.350 -0.000 0.000 0.250 32 T C 0.714 175.435 174.700 0.035 0.000 1.041 32 T CA 0.315 62.428 62.100 0.022 0.000 1.010 32 T CB 0.361 69.260 68.868 0.051 0.000 1.003 32 T HN 0.476 nan 8.240 nan 0.000 0.499 33 G N 0.493 109.283 108.800 -0.016 0.000 2.338 33 G HA2 0.523 4.483 3.960 -0.000 0.000 0.295 33 G HA3 0.523 4.483 3.960 -0.000 0.000 0.295 33 G C -1.286 173.584 174.900 -0.050 0.000 1.461 33 G CA -0.476 44.618 45.100 -0.010 0.000 0.817 33 G HN 0.278 nan 8.290 nan 0.000 0.556 34 A N -0.471 122.330 122.820 -0.031 0.000 2.561 34 A HA 0.521 4.841 4.320 -0.000 0.000 0.234 34 A C 0.783 178.347 177.584 -0.032 0.000 1.055 34 A CA 0.684 52.693 52.037 -0.046 0.000 0.756 34 A CB -0.376 18.618 19.000 -0.009 0.000 0.986 34 A HN 1.826 nan 8.150 nan 0.000 0.505 35 L N 1.371 122.540 121.223 -0.090 0.000 2.454 35 L HA 0.688 5.028 4.340 -0.000 0.000 0.256 35 L C 0.775 177.701 176.870 0.092 0.000 1.136 35 L CA -0.656 54.132 54.840 -0.087 0.000 0.804 35 L CB 0.358 42.236 42.059 -0.301 0.000 1.181 35 L HN 0.839 nan 8.230 nan 0.000 0.469 36 H N -1.045 118.233 119.070 0.347 0.000 2.869 36 H HA 0.442 4.998 4.556 -0.000 0.000 0.342 36 H C 0.579 175.990 175.328 0.138 0.000 1.250 36 H CA -0.975 55.175 56.048 0.170 0.000 1.217 36 H CB 1.212 31.039 29.762 0.109 0.000 1.917 36 H HN 0.559 nan 8.280 nan 0.000 0.586 37 L N 0.264 121.659 121.223 0.286 0.000 2.263 37 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 37 L C 2.551 179.575 176.870 0.257 0.000 1.111 37 L CA 1.440 56.412 54.840 0.219 0.000 0.773 37 L CB -0.793 41.264 42.059 -0.005 0.000 0.906 37 L HN 0.903 nan 8.230 nan 0.000 0.439 38 G N -0.772 108.262 108.800 0.389 0.000 2.459 38 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 38 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 38 G C 1.351 176.211 174.900 -0.066 0.000 1.183 38 G CA 0.604 45.803 45.100 0.166 0.000 0.776 38 G HN 0.401 nan 8.290 nan 0.000 0.552 39 H N -0.110 118.953 119.070 -0.012 0.000 2.387 39 H HA 0.050 4.606 4.556 -0.000 0.000 0.299 39 H C 2.509 177.842 175.328 0.007 0.000 1.090 39 H CA 0.963 56.983 56.048 -0.047 0.000 1.332 39 H CB -0.372 29.310 29.762 -0.134 0.000 1.386 39 H HN 0.229 nan 8.280 nan 0.000 0.516 40 L N 0.513 121.827 121.223 0.153 0.000 1.988 40 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 40 L C 2.687 179.560 176.870 0.006 0.000 1.071 40 L CA 1.313 56.223 54.840 0.118 0.000 0.744 40 L CB -0.622 41.560 42.059 0.205 0.000 0.893 40 L HN 0.203 nan 8.230 nan 0.000 0.433 41 A N -0.250 122.564 122.820 -0.010 0.000 1.915 41 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 41 A C 2.091 179.543 177.584 -0.220 0.000 1.198 41 A CA 2.314 54.169 52.037 -0.305 0.000 0.647 41 A CB -1.259 17.647 19.000 -0.155 0.000 0.825 41 A HN 0.609 nan 8.150 nan 0.000 0.456 42 G N -1.690 107.056 108.800 -0.090 0.000 2.765 42 G HA2 0.139 4.099 3.960 -0.000 0.000 0.218 42 G HA3 0.139 4.099 3.960 -0.000 0.000 0.218 42 G C 1.924 176.804 174.900 -0.033 0.000 1.271 42 G CA 1.267 46.330 45.100 -0.062 0.000 0.865 42 G HN 0.857 nan 8.290 nan 0.000 0.604 43 S N 0.349 116.055 115.700 0.010 0.000 2.362 43 S HA 0.029 4.499 4.470 -0.000 0.000 0.221 43 S C 2.347 176.953 174.600 0.009 0.000 1.032 43 S CA 1.032 59.243 58.200 0.019 0.000 0.973 43 S CB -0.497 62.737 63.200 0.057 0.000 0.849 43 S HN 0.068 nan 8.310 nan 0.000 0.465 44 L N 2.871 124.115 121.223 0.035 0.000 2.043 44 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 44 L C 2.893 179.761 176.870 -0.004 0.000 1.075 44 L CA 2.320 57.176 54.840 0.028 0.000 0.752 44 L CB -0.982 41.124 42.059 0.077 0.000 0.891 44 L HN 0.690 nan 8.230 nan 0.000 0.432 45 Q N -1.934 117.855 119.800 -0.018 0.000 2.311 45 Q HA -0.178 4.162 4.340 -0.000 0.000 0.203 45 Q C 1.859 177.837 176.000 -0.037 0.000 0.954 45 Q CA 1.576 57.360 55.803 -0.032 0.000 0.885 45 Q CB -0.806 27.898 28.738 -0.058 0.000 0.963 45 Q HN 0.695 nan 8.270 nan 0.000 0.471 46 N N 0.790 119.467 118.700 -0.038 0.000 2.270 46 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 46 N C 1.802 177.293 175.510 -0.032 0.000 1.016 46 N CA 0.516 53.546 53.050 -0.034 0.000 0.870 46 N CB 0.151 38.620 38.487 -0.030 0.000 0.979 46 N HN 0.231 nan 8.380 nan 0.000 0.431 47 R N 0.130 120.606 120.500 -0.039 0.000 2.115 47 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 47 R C 2.117 178.389 176.300 -0.048 0.000 1.100 47 R CA 0.708 56.776 56.100 -0.053 0.000 0.980 47 R CB -0.059 30.187 30.300 -0.090 0.000 0.875 47 R HN 0.120 nan 8.270 nan 0.000 0.445 48 V N 0.713 120.603 119.914 -0.039 0.000 2.626 48 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 48 V C 2.107 178.186 176.094 -0.025 0.000 1.067 48 V CA 1.538 63.820 62.300 -0.031 0.000 1.081 48 V CB -0.409 31.401 31.823 -0.021 0.000 0.686 48 V HN 0.141 nan 8.190 nan 0.000 0.468 49 R N -0.191 120.294 120.500 -0.025 0.000 2.075 49 R HA 0.182 4.522 4.340 -0.000 0.000 0.220 49 R C 2.068 178.357 176.300 -0.017 0.000 1.118 49 R CA 1.054 57.142 56.100 -0.020 0.000 0.986 49 R CB -0.470 29.817 30.300 -0.022 0.000 0.884 49 R HN 0.381 nan 8.270 nan 0.000 0.439 50 L N 0.637 121.848 121.223 -0.020 0.000 2.275 50 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 50 L C 2.448 179.312 176.870 -0.011 0.000 1.119 50 L CA 1.102 55.933 54.840 -0.015 0.000 0.790 50 L CB -0.419 41.630 42.059 -0.017 0.000 0.919 50 L HN 0.372 nan 8.230 nan 0.000 0.443 51 Q N 0.680 120.470 119.800 -0.017 0.000 2.152 51 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 51 Q C 1.207 177.204 176.000 -0.005 0.000 0.985 51 Q CA 2.156 57.951 55.803 -0.015 0.000 0.863 51 Q CB 0.114 28.837 28.738 -0.025 0.000 0.904 51 Q HN 0.668 nan 8.270 nan 0.000 0.422 52 D N -1.589 118.807 120.400 -0.006 0.000 2.389 52 D HA -0.040 4.600 4.640 -0.000 0.000 0.206 52 D C 0.713 177.013 176.300 0.000 0.000 1.055 52 D CA 0.299 54.298 54.000 -0.002 0.000 0.856 52 D CB -0.079 40.718 40.800 -0.004 0.000 0.957 52 D HN 0.394 nan 8.370 nan 0.000 0.509 53 E N 0.056 120.255 120.200 -0.001 0.000 2.447 53 E HA 0.424 4.774 4.350 -0.000 0.000 0.195 53 E C 0.563 177.164 176.600 0.003 0.000 1.028 53 E CA 0.206 56.605 56.400 -0.000 0.000 0.876 53 E CB 0.683 30.380 29.700 -0.004 0.000 0.885 53 E HN 0.309 nan 8.360 nan 0.000 0.500 54 A N 0.934 123.758 122.820 0.007 0.000 2.534 54 A HA 0.382 4.702 4.320 -0.000 0.000 0.300 54 A C -1.388 176.214 177.584 0.030 0.000 1.223 54 A CA -0.725 51.320 52.037 0.013 0.000 0.666 54 A CB 1.007 20.011 19.000 0.006 0.000 1.316 54 A HN -0.011 nan 8.150 nan 0.000 0.468 55 E N 1.019 121.246 120.200 0.045 0.000 2.001 55 E HA 0.321 4.671 4.350 -0.000 0.000 0.279 55 E C -1.072 175.619 176.600 0.151 0.000 1.045 55 E CA -0.180 56.282 56.400 0.103 0.000 0.833 55 E CB 0.788 30.556 29.700 0.113 0.000 1.077 55 E HN 0.442 nan 8.360 nan 0.000 0.397 56 L N 4.784 126.083 121.223 0.126 0.000 2.305 56 L HA 0.351 4.691 4.340 -0.000 0.000 0.281 56 L C -0.997 175.975 176.870 0.170 0.000 1.085 56 L CA -0.150 54.754 54.840 0.106 0.000 0.813 56 L CB 0.342 42.406 42.059 0.008 0.000 1.157 56 L HN 0.545 nan 8.230 nan 0.000 0.436 57 F N 4.254 124.116 119.950 -0.148 0.000 2.499 57 F HA 0.334 4.861 4.527 -0.000 0.000 0.333 57 F C -0.214 175.447 175.800 -0.232 0.000 1.138 57 F CA -0.685 57.176 58.000 -0.232 0.000 0.945 57 F CB 2.082 40.898 39.000 -0.308 0.000 1.181 57 F HN 0.129 nan 8.300 nan 0.000 0.435 58 V N 6.949 126.745 119.914 -0.197 0.000 2.378 58 V HA 0.522 4.642 4.120 -0.000 0.000 0.288 58 V C -1.277 174.728 176.094 -0.148 0.000 1.016 58 V CA -0.672 61.513 62.300 -0.192 0.000 0.840 58 V CB 1.465 33.061 31.823 -0.379 0.000 0.994 58 V HN 0.591 nan 8.190 nan 0.000 0.431 59 L N 7.097 128.290 121.223 -0.051 0.000 2.289 59 L HA 0.551 4.891 4.340 -0.000 0.000 0.285 59 L C -0.411 176.498 176.870 0.065 0.000 1.049 59 L CA 0.088 54.931 54.840 0.005 0.000 0.804 59 L CB 1.405 43.520 42.059 0.093 0.000 1.195 59 L HN 0.665 nan 8.230 nan 0.000 0.428 60 L N 6.484 127.735 121.223 0.047 0.000 2.358 60 L HA 0.359 4.699 4.340 -0.000 0.000 0.274 60 L C 0.793 177.679 176.870 0.025 0.000 1.136 60 L CA -0.483 54.379 54.840 0.036 0.000 0.970 60 L CB 0.700 42.751 42.059 -0.014 0.000 1.314 60 L HN 0.877 nan 8.230 nan 0.000 0.427 61 A N 1.283 124.124 122.820 0.035 0.000 3.196 61 A HA -0.113 4.207 4.320 -0.000 0.000 0.275 61 A C 1.332 178.918 177.584 0.004 0.000 2.036 61 A CA 0.042 52.098 52.037 0.031 0.000 1.503 61 A CB -0.514 18.503 19.000 0.029 0.000 0.918 61 A HN 0.713 nan 8.150 nan 0.000 0.599 62 D N 0.618 121.024 120.400 0.009 0.000 2.108 62 D HA -0.186 4.454 4.640 -0.000 0.000 0.190 62 D C 2.040 178.345 176.300 0.009 0.000 0.995 62 D CA 2.047 56.048 54.000 0.002 0.000 0.834 62 D CB -0.011 40.792 40.800 0.006 0.000 0.967 62 D HN 0.450 nan 8.370 nan 0.000 0.446 63 V N 0.079 120.004 119.914 0.018 0.000 2.548 63 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 63 V C 2.147 178.257 176.094 0.027 0.000 1.055 63 V CA 2.066 64.380 62.300 0.025 0.000 1.065 63 V CB -0.384 31.450 31.823 0.018 0.000 0.681 63 V HN 0.247 nan 8.190 nan 0.000 0.462 64 Q N -0.126 119.683 119.800 0.015 0.000 2.170 64 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 64 Q C 2.219 178.192 176.000 -0.045 0.000 0.976 64 Q CA 1.918 57.717 55.803 -0.006 0.000 0.858 64 Q CB -0.331 28.403 28.738 -0.007 0.000 0.907 64 Q HN 0.800 nan 8.270 nan 0.000 0.433 65 A N 0.505 123.291 122.820 -0.057 0.000 1.969 65 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 65 A C 1.939 179.484 177.584 -0.065 0.000 1.169 65 A CA 0.805 52.765 52.037 -0.129 0.000 0.635 65 A CB -0.494 18.424 19.000 -0.137 0.000 0.810 65 A HN 0.425 nan 8.150 nan 0.000 0.445 66 L N 0.345 121.592 121.223 0.040 0.000 2.362 66 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 66 L C 2.762 179.784 176.870 0.255 0.000 1.134 66 L CA 1.455 56.381 54.840 0.143 0.000 0.807 66 L CB -0.693 41.445 42.059 0.132 0.000 0.927 66 L HN 0.663 nan 8.230 nan 0.000 0.447 67 T N -4.732 109.948 114.554 0.211 0.000 2.962 67 T HA -0.192 4.158 4.350 -0.000 0.000 0.270 67 T C 1.343 176.309 174.700 0.444 0.000 1.088 67 T CA 1.575 63.863 62.100 0.314 0.000 1.127 67 T CB -0.046 68.986 68.868 0.273 0.000 0.883 67 T HN 0.252 nan 8.240 nan 0.000 0.493 68 D N 0.219 120.807 120.400 0.312 0.000 2.470 68 D HA 0.088 4.728 4.640 -0.000 0.000 0.238 68 D C 1.038 177.494 176.300 0.261 0.000 1.054 68 D CA 0.059 54.208 54.000 0.248 0.000 0.896 68 D CB 0.292 41.189 40.800 0.163 0.000 1.118 68 D HN 0.645 nan 8.370 nan 0.000 0.497 69 H N -0.259 118.790 119.070 -0.034 0.000 2.481 69 H HA 0.154 4.710 4.556 -0.000 0.000 0.273 69 H C 0.502 175.747 175.328 -0.138 0.000 1.145 69 H CA -0.304 55.653 56.048 -0.151 0.000 0.964 69 H CB 0.101 29.823 29.762 -0.066 0.000 1.722 69 H HN 0.197 nan 8.280 nan 0.000 0.573 70 F N 1.117 121.145 119.950 0.130 0.000 2.333 70 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 70 F C 1.722 177.553 175.800 0.052 0.000 1.083 70 F CA 0.591 58.636 58.000 0.075 0.000 1.395 70 F CB -0.103 38.930 39.000 0.055 0.000 1.056 70 F HN 0.111 nan 8.300 nan 0.000 0.529 71 D N 0.526 120.695 120.400 -0.384 0.000 2.339 71 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 71 D C 0.382 176.614 176.300 -0.114 0.000 1.050 71 D CA 0.018 53.910 54.000 -0.180 0.000 0.856 71 D CB -0.325 40.269 40.800 -0.344 0.000 0.922 71 D HN 0.387 nan 8.370 nan 0.000 0.518 72 R N 1.067 121.509 120.500 -0.097 0.000 2.738 72 R HA 0.246 4.586 4.340 -0.000 0.000 0.280 72 R C -1.820 174.484 176.300 0.006 0.000 1.456 72 R CA -1.129 54.933 56.100 -0.063 0.000 1.612 72 R CB 1.317 31.535 30.300 -0.136 0.000 1.286 72 R HN 0.009 nan 8.270 nan 0.000 0.660 73 P HA -0.254 nan 4.420 nan 0.000 0.210 73 P C 0.602 177.920 177.300 0.029 0.000 1.185 73 P CA 1.441 64.567 63.100 0.043 0.000 0.924 73 P CB 0.397 32.124 31.700 0.045 0.000 0.786 74 E N -0.730 119.480 120.200 0.017 0.000 2.455 74 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 74 E C 2.338 178.943 176.600 0.009 0.000 1.045 74 E CA 0.382 56.788 56.400 0.011 0.000 0.872 74 E CB -0.204 29.499 29.700 0.005 0.000 0.792 74 E HN 0.400 nan 8.360 nan 0.000 0.542 75 Q N 0.121 119.929 119.800 0.014 0.000 2.062 75 Q HA -0.103 4.237 4.340 -0.000 0.000 0.196 75 Q C 2.270 178.288 176.000 0.030 0.000 0.967 75 Q CA 0.914 56.728 55.803 0.019 0.000 0.832 75 Q CB 0.099 28.850 28.738 0.021 0.000 0.899 75 Q HN 0.251 nan 8.270 nan 0.000 0.442 76 V N 1.119 121.061 119.914 0.046 0.000 2.343 76 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 76 V C 2.543 178.640 176.094 0.005 0.000 1.051 76 V CA 2.336 64.654 62.300 0.031 0.000 1.036 76 V CB -0.501 31.345 31.823 0.038 0.000 0.654 76 V HN 0.410 nan 8.190 nan 0.000 0.451 77 R N -0.399 120.106 120.500 0.008 0.000 2.094 77 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 77 R C 2.257 178.549 176.300 -0.012 0.000 1.137 77 R CA 2.240 58.338 56.100 -0.002 0.000 0.943 77 R CB -0.333 29.968 30.300 0.003 0.000 0.850 77 R HN 0.497 nan 8.270 nan 0.000 0.433 78 E N 0.262 120.456 120.200 -0.010 0.000 2.274 78 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 78 E C 1.356 177.939 176.600 -0.029 0.000 0.996 78 E CA 0.991 57.381 56.400 -0.016 0.000 0.840 78 E CB -0.219 29.475 29.700 -0.010 0.000 0.772 78 E HN 0.507 nan 8.360 nan 0.000 0.491 79 N N -0.248 118.434 118.700 -0.030 0.000 2.494 79 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 79 N C 1.642 177.102 175.510 -0.082 0.000 1.076 79 N CA 0.028 53.047 53.050 -0.051 0.000 0.908 79 N CB 0.375 38.840 38.487 -0.037 0.000 0.967 79 N HN -0.093 nan 8.380 nan 0.000 0.449 80 V N 0.660 120.534 119.914 -0.067 0.000 2.237 80 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 80 V C 2.027 178.058 176.094 -0.106 0.000 1.046 80 V CA 1.403 63.653 62.300 -0.082 0.000 1.007 80 V CB -0.348 31.442 31.823 -0.055 0.000 0.638 80 V HN 0.286 nan 8.190 nan 0.000 0.445 81 L N 0.098 121.275 121.223 -0.076 0.000 2.141 81 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 81 L C 2.451 179.266 176.870 -0.090 0.000 1.094 81 L CA 2.050 56.849 54.840 -0.069 0.000 0.763 81 L CB -1.221 40.816 42.059 -0.037 0.000 0.908 81 L HN 0.300 nan 8.230 nan 0.000 0.437 82 A N -1.353 121.410 122.820 -0.095 0.000 1.873 82 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 82 A C 2.326 179.804 177.584 -0.177 0.000 1.186 82 A CA 1.842 53.817 52.037 -0.103 0.000 0.616 82 A CB -0.899 18.055 19.000 -0.077 0.000 0.823 82 A HN 0.192 nan 8.150 nan 0.000 0.442 83 V N -0.060 119.702 119.914 -0.252 0.000 2.490 83 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 83 V C 3.011 178.684 176.094 -0.702 0.000 1.061 83 V CA 1.762 63.791 62.300 -0.452 0.000 1.064 83 V CB -1.134 30.402 31.823 -0.478 0.000 0.670 83 V HN 0.621 nan 8.190 nan 0.000 0.461 84 A N -0.401 122.145 122.820 -0.456 0.000 1.902 84 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 84 A C 2.274 179.787 177.584 -0.118 0.000 1.181 84 A CA 1.949 53.841 52.037 -0.242 0.000 0.623 84 A CB -0.565 18.422 19.000 -0.021 0.000 0.818 84 A HN 0.478 nan 8.150 nan 0.000 0.443 85 L N -0.498 120.638 121.223 -0.145 0.000 2.012 85 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 85 L C 1.907 178.713 176.870 -0.107 0.000 1.073 85 L CA 2.088 56.850 54.840 -0.130 0.000 0.748 85 L CB -0.484 41.529 42.059 -0.078 0.000 0.891 85 L HN 0.365 nan 8.230 nan 0.000 0.431 86 D N -1.014 119.308 120.400 -0.129 0.000 2.178 86 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 86 D C 2.016 178.346 176.300 0.050 0.000 0.980 86 D CA 1.327 55.288 54.000 -0.066 0.000 0.842 86 D CB -0.148 40.581 40.800 -0.119 0.000 0.948 86 D HN 0.501 nan 8.370 nan 0.000 0.472 87 Y N 0.520 120.794 120.300 -0.043 0.000 2.163 87 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 87 Y C 2.528 178.358 175.900 -0.117 0.000 1.136 87 Y CA 0.211 58.292 58.100 -0.032 0.000 1.147 87 Y CB -0.075 38.432 38.460 0.078 0.000 0.987 87 Y HN -0.089 nan 8.280 nan 0.000 0.509 88 L N -0.540 120.642 121.223 -0.067 0.000 2.141 88 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 88 L C 2.658 179.480 176.870 -0.079 0.000 1.094 88 L CA 0.850 55.516 54.840 -0.290 0.000 0.763 88 L CB -0.644 40.930 42.059 -0.808 0.000 0.908 88 L HN 0.166 nan 8.230 nan 0.000 0.437 89 A N -0.037 122.773 122.820 -0.017 0.000 2.014 89 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 89 A C 2.439 180.051 177.584 0.048 0.000 1.163 89 A CA 1.329 53.396 52.037 0.050 0.000 0.652 89 A CB -0.412 18.616 19.000 0.046 0.000 0.808 89 A HN 0.364 nan 8.150 nan 0.000 0.449 90 A N -2.125 120.722 122.820 0.045 0.000 2.072 90 A HA 0.422 4.741 4.320 -0.000 0.000 0.216 90 A C 1.730 179.330 177.584 0.027 0.000 1.156 90 A CA 1.546 53.612 52.037 0.049 0.000 0.701 90 A CB -0.329 18.713 19.000 0.071 0.000 0.816 90 A HN 1.593 nan 8.150 nan 0.000 0.458 91 G N -2.262 106.543 108.800 0.008 0.000 2.485 91 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.181 91 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.181 91 G C -0.227 174.648 174.900 -0.041 0.000 0.999 91 G CA -0.216 44.879 45.100 -0.008 0.000 0.721 91 G HN 0.207 nan 8.290 nan 0.000 0.486 92 L N 2.687 123.872 121.223 -0.063 0.000 2.513 92 L HA 0.465 4.805 4.340 -0.000 0.000 0.272 92 L C 0.803 177.567 176.870 -0.176 0.000 1.187 92 L CA 0.812 55.592 54.840 -0.101 0.000 0.895 92 L CB -0.268 41.735 42.059 -0.093 0.000 1.147 92 L HN 0.450 nan 8.230 nan 0.000 0.483 93 D N 5.047 125.371 120.400 -0.127 0.000 2.232 93 D HA 0.441 5.081 4.640 -0.000 0.000 0.242 93 D C -1.760 174.449 176.300 -0.152 0.000 1.093 93 D CA -1.491 52.428 54.000 -0.135 0.000 0.845 93 D CB 0.923 41.688 40.800 -0.057 0.000 1.124 93 D HN 0.526 nan 8.370 nan 0.000 0.467 94 P HA -0.167 nan 4.420 nan 0.000 0.220 94 P C 1.150 178.485 177.300 0.059 0.000 1.144 94 P CA 1.041 64.094 63.100 -0.078 0.000 0.800 94 P CB 0.308 31.962 31.700 -0.076 0.000 0.772 95 Q N -1.024 118.780 119.800 0.007 0.000 2.432 95 Q HA 0.023 4.363 4.340 -0.000 0.000 0.205 95 Q C 1.370 177.378 176.000 0.013 0.000 0.945 95 Q CA 0.836 56.648 55.803 0.015 0.000 0.924 95 Q CB 0.041 28.782 28.738 0.006 0.000 1.016 95 Q HN 0.340 nan 8.270 nan 0.000 0.503 96 K N -0.819 119.586 120.400 0.008 0.000 2.450 96 K HA 0.179 4.499 4.320 -0.000 0.000 0.206 96 K C -0.097 176.507 176.600 0.006 0.000 1.148 96 K CA 0.227 56.517 56.287 0.006 0.000 1.014 96 K CB 1.509 34.008 32.500 -0.003 0.000 0.966 96 K HN -0.110 nan 8.250 nan 0.000 0.566 97 T N 1.203 115.773 114.554 0.027 0.000 2.856 97 T HA 0.251 4.601 4.350 -0.000 0.000 0.283 97 T C -0.461 174.220 174.700 -0.032 0.000 1.008 97 T CA -0.447 61.663 62.100 0.016 0.000 0.997 97 T CB 2.065 70.979 68.868 0.077 0.000 0.992 97 T HN -0.173 nan 8.240 nan 0.000 0.454 98 T N 2.039 116.416 114.554 -0.295 0.000 3.029 98 T HA 0.252 4.602 4.350 -0.000 0.000 0.346 98 T C 0.094 174.430 174.700 -0.608 0.000 1.211 98 T CA -0.417 61.339 62.100 -0.573 0.000 1.009 98 T CB -0.282 67.842 68.868 -1.240 0.000 1.084 98 T HN 0.710 nan 8.240 nan 0.000 0.536 99 C N 4.951 123.890 119.300 -0.601 0.000 2.499 99 C HA 0.579 5.039 4.460 -0.000 0.000 0.386 99 C C 0.233 174.924 174.990 -0.497 0.000 1.293 99 C CA -0.210 58.419 59.018 -0.647 0.000 1.884 99 C CB -1.296 25.660 27.740 -1.307 0.000 2.509 99 C HN 0.662 nan 8.230 nan 0.000 0.566 100 V N 7.252 126.960 119.914 -0.344 0.000 2.540 100 V HA 0.346 4.466 4.120 -0.000 0.000 0.302 100 V C -0.181 175.853 176.094 -0.100 0.000 1.035 100 V CA -0.551 61.614 62.300 -0.224 0.000 0.873 100 V CB 1.803 33.483 31.823 -0.239 0.000 0.992 100 V HN 0.641 nan 8.190 nan 0.000 0.428 101 V N 4.772 124.645 119.914 -0.069 0.000 2.339 101 V HA 0.108 4.228 4.120 -0.000 0.000 0.261 101 V C 1.367 177.475 176.094 0.024 0.000 1.058 101 V CA 0.241 62.523 62.300 -0.030 0.000 0.897 101 V CB 0.668 32.465 31.823 -0.042 0.000 1.052 101 V HN 1.058 nan 8.190 nan 0.000 0.480 102 Q N 3.239 123.070 119.800 0.052 0.000 2.082 102 Q HA -0.284 4.056 4.340 -0.000 0.000 0.211 102 Q C 2.260 178.286 176.000 0.044 0.000 1.002 102 Q CA 2.563 58.415 55.803 0.082 0.000 0.868 102 Q CB -0.085 28.698 28.738 0.073 0.000 0.931 102 Q HN 0.784 nan 8.270 nan 0.000 0.414 103 S N -1.069 114.644 115.700 0.022 0.000 2.442 103 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 103 S C 1.543 176.146 174.600 0.005 0.000 1.007 103 S CA 0.977 59.183 58.200 0.009 0.000 0.965 103 S CB -0.215 62.989 63.200 0.007 0.000 0.773 103 S HN 0.531 nan 8.310 nan 0.000 0.504 104 A N 0.083 122.909 122.820 0.010 0.000 2.238 104 A HA 0.359 4.679 4.320 -0.000 0.000 0.208 104 A C 0.777 178.369 177.584 0.015 0.000 1.177 104 A CA 0.238 52.279 52.037 0.007 0.000 0.804 104 A CB 0.035 19.035 19.000 -0.000 0.000 0.823 104 A HN 0.481 nan 8.150 nan 0.000 0.482 105 V N 1.531 121.458 119.914 0.022 0.000 2.315 105 V HA 0.285 4.405 4.120 -0.000 0.000 0.265 105 V C -1.839 174.235 176.094 -0.033 0.000 1.019 105 V CA -1.606 60.702 62.300 0.013 0.000 0.824 105 V CB 1.519 33.382 31.823 0.067 0.000 1.072 105 V HN 0.249 nan 8.190 nan 0.000 0.448 106 P HA -0.169 nan 4.420 nan 0.000 0.221 106 P C 1.060 178.299 177.300 -0.101 0.000 1.145 106 P CA 1.208 64.272 63.100 -0.061 0.000 0.795 106 P CB 0.594 32.266 31.700 -0.045 0.000 0.775 107 E N 0.175 120.312 120.200 -0.105 0.000 2.219 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 107 E C 2.142 178.613 176.600 -0.216 0.000 0.998 107 E CA 0.924 57.237 56.400 -0.146 0.000 0.818 107 E CB -0.991 28.630 29.700 -0.132 0.000 0.741 107 E HN 0.317 nan 8.360 nan 0.000 0.477 108 L N -0.284 120.811 121.223 -0.213 0.000 2.131 108 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 108 L C 2.336 179.072 176.870 -0.224 0.000 1.092 108 L CA 1.090 55.782 54.840 -0.248 0.000 0.759 108 L CB -0.520 41.422 42.059 -0.196 0.000 0.903 108 L HN 0.181 nan 8.230 nan 0.000 0.435 109 A N -0.224 122.486 122.820 -0.182 0.000 1.930 109 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 109 A C 2.277 179.698 177.584 -0.272 0.000 1.176 109 A CA 1.249 53.179 52.037 -0.178 0.000 0.632 109 A CB -0.367 18.559 19.000 -0.122 0.000 0.819 109 A HN 0.427 nan 8.150 nan 0.000 0.445 110 E N -0.440 119.578 120.200 -0.303 0.000 2.085 110 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 110 E C 1.856 178.000 176.600 -0.759 0.000 0.994 110 E CA 1.469 57.586 56.400 -0.471 0.000 0.801 110 E CB -0.180 29.328 29.700 -0.321 0.000 0.743 110 E HN 0.428 nan 8.360 nan 0.000 0.453 111 L N 0.936 121.839 121.223 -0.533 0.000 2.093 111 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 111 L C 2.611 179.093 176.870 -0.646 0.000 1.085 111 L CA 2.373 56.856 54.840 -0.596 0.000 0.755 111 L CB -0.806 40.888 42.059 -0.608 0.000 0.904 111 L HN 0.326 nan 8.230 nan 0.000 0.435 112 T N -3.931 110.367 114.554 -0.426 0.000 2.867 112 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 112 T C 1.955 176.578 174.700 -0.128 0.000 1.057 112 T CA 1.448 63.419 62.100 -0.215 0.000 1.136 112 T CB -1.014 67.787 68.868 -0.111 0.000 0.874 112 T HN 0.170 nan 8.240 nan 0.000 0.466 113 V N 0.091 119.860 119.914 -0.242 0.000 2.515 113 V HA -0.048 4.072 4.120 -0.000 0.000 0.250 113 V C 2.118 178.215 176.094 0.005 0.000 1.058 113 V CA 1.265 63.475 62.300 -0.150 0.000 1.064 113 V CB -0.779 30.902 31.823 -0.237 0.000 0.675 113 V HN 0.742 nan 8.190 nan 0.000 0.461 114 Y N -1.605 118.694 120.300 -0.002 0.000 2.263 114 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 114 Y C 2.325 178.409 175.900 0.306 0.000 1.130 114 Y CA 1.157 59.318 58.100 0.101 0.000 1.179 114 Y CB -0.271 38.220 38.460 0.051 0.000 0.998 114 Y HN 0.268 nan 8.280 nan 0.000 0.532 115 F N 0.003 120.090 119.950 0.228 0.000 2.365 115 F HA -0.131 4.395 4.527 -0.000 0.000 0.300 115 F C 1.951 177.811 175.800 0.100 0.000 1.090 115 F CA 0.603 58.700 58.000 0.163 0.000 1.408 115 F CB -1.041 37.999 39.000 0.066 0.000 1.060 115 F HN 0.086 nan 8.300 nan 0.000 0.534 116 L N -0.413 120.967 121.223 0.262 0.000 2.191 116 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 116 L C 1.516 178.469 176.870 0.139 0.000 1.103 116 L CA 1.351 56.277 54.840 0.145 0.000 0.769 116 L CB -0.715 41.402 42.059 0.097 0.000 0.908 116 L HN 0.190 nan 8.230 nan 0.000 0.438 117 N N -0.396 118.416 118.700 0.188 0.000 2.494 117 N HA -0.018 4.722 4.740 -0.000 0.000 0.182 117 N C 1.358 176.949 175.510 0.134 0.000 1.076 117 N CA 0.318 53.462 53.050 0.157 0.000 0.908 117 N CB 0.192 38.792 38.487 0.188 0.000 0.967 117 N HN 0.315 nan 8.380 nan 0.000 0.449 118 L N 0.280 121.595 121.223 0.152 0.000 2.607 118 L HA 0.290 4.630 4.340 -0.000 0.000 0.228 118 L C 0.197 177.088 176.870 0.035 0.000 1.123 118 L CA -0.032 54.861 54.840 0.089 0.000 0.890 118 L CB 0.179 42.299 42.059 0.101 0.000 1.103 118 L HN 0.014 nan 8.230 nan 0.000 0.468 119 V N -0.786 119.151 119.914 0.038 0.000 3.181 119 V HA 0.598 4.718 4.120 -0.000 0.000 0.308 119 V C -0.666 175.452 176.094 0.040 0.000 1.214 119 V CA -0.331 61.981 62.300 0.021 0.000 1.053 119 V CB 2.694 34.482 31.823 -0.057 0.000 1.069 119 V HN 0.262 nan 8.190 nan 0.000 0.441 120 T N 0.468 115.059 114.554 0.062 0.000 2.912 120 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 120 T C 0.726 175.478 174.700 0.088 0.000 1.030 120 T CA -0.170 61.976 62.100 0.077 0.000 1.020 120 T CB 1.502 70.421 68.868 0.085 0.000 1.056 120 T HN 0.564 nan 8.240 nan 0.000 0.480 121 V N 1.770 121.766 119.914 0.136 0.000 2.828 121 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 121 V C 2.682 178.932 176.094 0.261 0.000 1.101 121 V CA 2.075 64.534 62.300 0.265 0.000 1.123 121 V CB -0.920 31.081 31.823 0.297 0.000 0.704 121 V HN 1.061 nan 8.190 nan 0.000 0.493 122 S N -0.529 115.271 115.700 0.166 0.000 2.325 122 S HA -0.202 4.268 4.470 -0.000 0.000 0.214 122 S C 2.048 176.748 174.600 0.167 0.000 1.031 122 S CA 1.322 59.609 58.200 0.146 0.000 0.972 122 S CB -0.480 62.777 63.200 0.094 0.000 0.908 122 S HN 0.769 nan 8.310 nan 0.000 0.453 123 H N -0.558 118.523 119.070 0.018 0.000 2.489 123 H HA -0.041 4.515 4.556 -0.000 0.000 0.295 123 H C 1.851 177.153 175.328 -0.043 0.000 1.082 123 H CA 1.063 57.102 56.048 -0.015 0.000 1.295 123 H CB 0.074 29.815 29.762 -0.035 0.000 1.380 123 H HN 0.275 nan 8.280 nan 0.000 0.548 124 L N 0.411 121.646 121.223 0.020 0.000 2.071 124 L HA -0.024 4.316 4.340 -0.000 0.000 0.201 124 L C 2.502 179.369 176.870 -0.004 0.000 1.076 124 L CA 1.395 56.116 54.840 -0.198 0.000 0.755 124 L CB -0.553 41.231 42.059 -0.458 0.000 0.915 124 L HN 0.054 nan 8.230 nan 0.000 0.445 125 R N -0.975 119.708 120.500 0.304 0.000 2.303 125 R HA -0.167 4.173 4.340 -0.000 0.000 0.225 125 R C 1.857 178.294 176.300 0.228 0.000 1.114 125 R CA 0.972 57.331 56.100 0.432 0.000 1.007 125 R CB -0.024 30.474 30.300 0.330 0.000 0.861 125 R HN 0.438 nan 8.270 nan 0.000 0.471 126 Q N -0.349 119.546 119.800 0.159 0.000 2.319 126 Q HA 0.053 4.393 4.340 -0.000 0.000 0.202 126 Q C -0.407 175.649 176.000 0.094 0.000 0.896 126 Q CA -0.306 55.571 55.803 0.123 0.000 0.942 126 Q CB 0.394 29.208 28.738 0.127 0.000 1.083 126 Q HN 0.149 nan 8.270 nan 0.000 0.510 127 N N 1.566 120.298 118.700 0.053 0.000 2.447 127 N HA -0.024 4.716 4.740 -0.000 0.000 0.263 127 N C -1.740 173.794 175.510 0.040 0.000 1.226 127 N CA -0.980 52.069 53.050 -0.002 0.000 0.906 127 N CB 1.236 39.663 38.487 -0.100 0.000 1.060 127 N HN 0.072 nan 8.380 nan 0.000 0.468 128 P HA -0.084 nan 4.420 nan 0.000 0.216 128 P C 0.969 178.309 177.300 0.066 0.000 1.153 128 P CA 1.431 64.562 63.100 0.053 0.000 0.844 128 P CB 0.196 31.920 31.700 0.041 0.000 0.787 129 T N 0.315 114.899 114.554 0.050 0.000 2.777 129 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 129 T C 1.975 176.757 174.700 0.136 0.000 1.040 129 T CA 0.998 63.146 62.100 0.080 0.000 1.141 129 T CB -1.058 67.845 68.868 0.058 0.000 0.868 129 T HN -0.107 nan 8.240 nan 0.000 0.444 130 V N 1.387 121.366 119.914 0.107 0.000 2.515 130 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 130 V C 2.473 178.741 176.094 0.290 0.000 1.058 130 V CA 1.797 64.219 62.300 0.203 0.000 1.064 130 V CB -0.411 31.446 31.823 0.057 0.000 0.675 130 V HN 0.399 nan 8.190 nan 0.000 0.461 131 K N -0.172 120.352 120.400 0.208 0.000 2.057 131 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 131 K C 2.069 178.780 176.600 0.185 0.000 1.049 131 K CA 1.535 57.945 56.287 0.206 0.000 0.931 131 K CB -0.342 32.249 32.500 0.151 0.000 0.714 131 K HN 0.525 nan 8.250 nan 0.000 0.440 132 A N 1.118 124.033 122.820 0.158 0.000 1.968 132 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 132 A C 1.701 179.374 177.584 0.147 0.000 1.169 132 A CA 1.365 53.479 52.037 0.128 0.000 0.638 132 A CB -0.297 18.766 19.000 0.105 0.000 0.812 132 A HN 0.449 nan 8.150 nan 0.000 0.446 133 E N -0.263 120.071 120.200 0.223 0.000 2.152 133 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 133 E C 1.740 178.470 176.600 0.215 0.000 0.983 133 E CA 0.852 57.408 56.400 0.261 0.000 0.818 133 E CB -0.200 29.776 29.700 0.460 0.000 0.758 133 E HN 0.692 nan 8.360 nan 0.000 0.467 134 I N 1.089 121.844 120.570 0.308 0.000 2.202 134 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 134 I C 2.478 178.628 176.117 0.056 0.000 1.091 134 I CA 0.908 62.386 61.300 0.295 0.000 1.368 134 I CB -0.233 38.022 38.000 0.424 0.000 1.058 134 I HN 0.071 nan 8.210 nan 0.000 0.410 135 A N -0.081 122.783 122.820 0.074 0.000 2.066 135 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 135 A C 2.212 179.774 177.584 -0.037 0.000 1.157 135 A CA 1.230 53.280 52.037 0.021 0.000 0.670 135 A CB -0.515 18.513 19.000 0.047 0.000 0.804 135 A HN 0.488 nan 8.150 nan 0.000 0.453 136 Q N -0.315 119.462 119.800 -0.038 0.000 2.482 136 Q HA 0.023 4.363 4.340 -0.000 0.000 0.209 136 Q C 0.985 176.895 176.000 -0.150 0.000 0.961 136 Q CA 1.043 56.810 55.803 -0.059 0.000 0.945 136 Q CB 0.018 28.751 28.738 -0.009 0.000 1.012 136 Q HN 0.631 nan 8.270 nan 0.000 0.515 137 K N -1.656 118.566 120.400 -0.296 0.000 2.438 137 K HA 0.242 4.562 4.320 -0.000 0.000 0.206 137 K C 0.305 176.599 176.600 -0.510 0.000 1.081 137 K CA 0.330 56.312 56.287 -0.508 0.000 1.053 137 K CB 1.274 33.203 32.500 -0.952 0.000 0.908 137 K HN 0.169 nan 8.250 nan 0.000 0.556 138 G N 1.999 110.619 108.800 -0.301 0.000 2.338 138 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.296 138 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.296 138 G C 0.104 174.963 174.900 -0.069 0.000 1.040 138 G CA 0.225 45.238 45.100 -0.145 0.000 1.004 138 G HN 0.272 nan 8.290 nan 0.000 0.509 139 Y N 0.055 120.355 120.300 0.000 0.000 2.475 139 Y HA 0.305 4.855 4.550 -0.000 0.000 0.289 139 Y C 2.503 178.410 175.900 0.011 0.000 1.121 139 Y CA 0.842 58.945 58.100 0.005 0.000 1.257 139 Y CB -0.426 38.041 38.460 0.011 0.000 1.026 139 Y HN 1.117 nan 8.280 nan 0.000 0.555 140 G N 1.227 110.121 108.800 0.157 0.000 2.583 140 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.292 140 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.292 140 G C 1.168 176.119 174.900 0.086 0.000 1.203 140 G CA 0.678 45.834 45.100 0.094 0.000 0.987 140 G HN 0.466 nan 8.290 nan 0.000 0.554 141 E N 0.681 120.908 120.200 0.044 0.000 2.447 141 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 141 E C 1.486 178.074 176.600 -0.021 0.000 1.028 141 E CA 0.567 56.968 56.400 0.001 0.000 0.876 141 E CB 0.076 29.768 29.700 -0.012 0.000 0.885 141 E HN 0.714 nan 8.360 nan 0.000 0.500 142 R N 1.385 121.894 120.500 0.015 0.000 3.235 142 R HA 0.311 4.651 4.340 -0.000 0.000 0.232 142 R C -0.891 175.394 176.300 -0.024 0.000 1.475 142 R CA -0.406 55.690 56.100 -0.007 0.000 1.405 142 R CB 0.403 30.713 30.300 0.018 0.000 1.266 142 R HN -0.148 nan 8.270 nan 0.000 0.650 143 V N 2.732 122.594 119.914 -0.086 0.000 2.539 143 V HA 0.390 4.510 4.120 -0.000 0.000 0.292 143 V C -1.894 174.074 176.094 -0.209 0.000 1.045 143 V CA -2.480 59.696 62.300 -0.207 0.000 0.945 143 V CB 1.544 33.349 31.823 -0.030 0.000 0.993 143 V HN 0.532 nan 8.190 nan 0.000 0.464 144 P HA 0.118 nan 4.420 nan 0.000 0.261 144 P C 0.706 178.042 177.300 0.059 0.000 1.203 144 P CA 0.259 63.281 63.100 -0.130 0.000 0.767 144 P CB 0.793 32.437 31.700 -0.093 0.000 0.785 145 A N 4.944 127.785 122.820 0.036 0.000 1.884 145 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 145 A C 2.383 180.077 177.584 0.184 0.000 1.197 145 A CA 2.360 54.477 52.037 0.133 0.000 0.637 145 A CB -1.795 17.242 19.000 0.062 0.000 0.827 145 A HN 0.593 nan 8.150 nan 0.000 0.450 146 G N -1.799 107.066 108.800 0.110 0.000 2.469 146 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 146 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 146 G C 1.465 176.488 174.900 0.206 0.000 1.136 146 G CA 1.287 46.460 45.100 0.122 0.000 0.759 146 G HN 0.513 nan 8.290 nan 0.000 0.562 147 F N 0.199 120.222 119.950 0.122 0.000 2.187 147 F HA 0.186 4.713 4.527 -0.000 0.000 0.295 147 F C 2.180 178.165 175.800 0.308 0.000 1.091 147 F CA 0.888 59.003 58.000 0.191 0.000 1.308 147 F CB -0.272 38.801 39.000 0.121 0.000 1.030 147 F HN 0.153 nan 8.300 nan 0.000 0.487 148 F N -0.052 120.022 119.950 0.206 0.000 2.161 148 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 148 F C 1.535 177.337 175.800 0.003 0.000 1.089 148 F CA 1.377 59.444 58.000 0.111 0.000 1.282 148 F CB -0.124 38.933 39.000 0.095 0.000 1.010 148 F HN -0.223 nan 8.300 nan 0.000 0.485 149 V N 0.744 120.609 119.914 -0.081 0.000 3.596 149 V HA -0.126 3.994 4.120 -0.000 0.000 0.289 149 V C 1.325 177.337 176.094 -0.137 0.000 1.336 149 V CA 0.488 62.660 62.300 -0.213 0.000 1.137 149 V CB -1.434 30.351 31.823 -0.064 0.000 0.966 149 V HN 0.626 nan 8.190 nan 0.000 0.428 150 Y N 1.339 121.497 120.300 -0.236 0.000 2.298 150 Y HA -0.126 4.424 4.550 0.000 0.000 0.287 150 Y C -0.596 175.195 175.900 -0.182 0.000 1.164 150 Y CA 1.307 59.280 58.100 -0.212 0.000 1.229 150 Y CB -1.611 36.661 38.460 -0.313 0.000 0.977 150 Y HN 0.348 nan 8.280 nan 0.000 0.538 151 P HA -0.187 nan 4.420 nan 0.000 0.218 151 P C 2.005 179.154 177.300 -0.253 0.000 1.149 151 P CA 1.870 64.636 63.100 -0.558 0.000 0.817 151 P CB -0.072 31.282 31.700 -0.577 0.000 0.785 152 V N -1.195 118.609 119.914 -0.183 0.000 3.129 152 V HA -0.093 4.027 4.120 -0.000 0.000 0.259 152 V C 1.696 177.818 176.094 0.048 0.000 1.116 152 V CA 2.132 64.401 62.300 -0.052 0.000 1.127 152 V CB -1.164 30.639 31.823 -0.032 0.000 0.742 152 V HN 0.080 nan 8.190 nan 0.000 0.474 153 S N -0.256 115.455 115.700 0.017 0.000 2.446 153 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 153 S C 1.846 176.474 174.600 0.047 0.000 1.016 153 S CA 1.216 59.435 58.200 0.031 0.000 0.943 153 S CB -0.213 63.008 63.200 0.035 0.000 0.786 153 S HN 0.742 nan 8.310 nan 0.000 0.508 154 Q N 1.783 121.613 119.800 0.050 0.000 2.083 154 Q HA 0.076 4.416 4.340 -0.000 0.000 0.198 154 Q C 2.230 178.264 176.000 0.056 0.000 0.969 154 Q CA 1.226 57.066 55.803 0.061 0.000 0.838 154 Q CB -0.547 28.217 28.738 0.044 0.000 0.900 154 Q HN 0.582 nan 8.270 nan 0.000 0.436 155 A N 0.772 123.619 122.820 0.046 0.000 1.908 155 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 155 A C 2.301 180.016 177.584 0.217 0.000 1.181 155 A CA 1.848 53.929 52.037 0.072 0.000 0.627 155 A CB -1.200 17.798 19.000 -0.002 0.000 0.818 155 A HN 0.567 nan 8.150 nan 0.000 0.445 156 A N 0.004 122.976 122.820 0.252 0.000 1.908 156 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 156 A C 1.799 179.330 177.584 -0.088 0.000 1.181 156 A CA 1.864 53.936 52.037 0.059 0.000 0.627 156 A CB -0.598 18.322 19.000 -0.133 0.000 0.818 156 A HN 0.529 nan 8.150 nan 0.000 0.445 157 D N 0.039 120.412 120.400 -0.046 0.000 2.097 157 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 157 D C 1.935 178.248 176.300 0.023 0.000 0.989 157 D CA 1.394 55.352 54.000 -0.069 0.000 0.827 157 D CB -0.343 40.538 40.800 0.135 0.000 0.966 157 D HN 0.538 nan 8.370 nan 0.000 0.456 158 I N 1.437 122.059 120.570 0.087 0.000 2.179 158 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 158 I C 2.620 178.763 176.117 0.044 0.000 1.088 158 I CA 1.113 62.470 61.300 0.094 0.000 1.357 158 I CB -0.247 37.788 38.000 0.058 0.000 1.051 158 I HN -0.083 nan 8.210 nan 0.000 0.409 159 A N 0.753 123.596 122.820 0.039 0.000 1.858 159 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 159 A C 2.534 180.066 177.584 -0.086 0.000 1.190 159 A CA 1.843 53.891 52.037 0.018 0.000 0.617 159 A CB -0.998 18.113 19.000 0.185 0.000 0.827 159 A HN 0.421 nan 8.150 nan 0.000 0.443 160 A N -1.535 121.163 122.820 -0.203 0.000 2.019 160 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 160 A C 1.839 179.254 177.584 -0.282 0.000 1.164 160 A CA 1.252 53.095 52.037 -0.323 0.000 0.644 160 A CB -0.731 17.963 19.000 -0.510 0.000 0.805 160 A HN 0.546 nan 8.150 nan 0.000 0.449 161 F N -0.690 119.214 119.950 -0.077 0.000 2.797 161 F HA 0.278 4.805 4.527 -0.000 0.000 0.302 161 F C 1.793 177.440 175.800 -0.254 0.000 1.130 161 F CA 0.345 58.259 58.000 -0.143 0.000 1.387 161 F CB 0.204 39.138 39.000 -0.110 0.000 1.107 161 F HN 0.379 nan 8.300 nan 0.000 0.577 162 G N 1.480 110.267 108.800 -0.023 0.000 2.249 162 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.273 162 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.273 162 G C 0.160 174.997 174.900 -0.105 0.000 1.036 162 G CA 0.012 45.067 45.100 -0.074 0.000 0.824 162 G HN 0.583 nan 8.290 nan 0.000 0.504 163 A N -0.355 122.421 122.820 -0.073 0.000 2.401 163 A HA 0.756 5.076 4.320 -0.000 0.000 0.259 163 A C 1.427 178.981 177.584 -0.050 0.000 1.103 163 A CA 1.143 53.133 52.037 -0.079 0.000 0.789 163 A CB 0.548 19.530 19.000 -0.029 0.000 1.035 163 A HN 1.521 nan 8.150 nan 0.000 0.491 164 T N 0.236 114.760 114.554 -0.051 0.000 2.955 164 T HA 0.328 4.678 4.350 -0.000 0.000 0.251 164 T C 0.253 174.937 174.700 -0.026 0.000 1.002 164 T CA 0.079 62.158 62.100 -0.035 0.000 0.970 164 T CB -0.049 68.798 68.868 -0.035 0.000 1.091 164 T HN 0.416 nan 8.240 nan 0.000 0.495 165 L N 2.288 123.496 121.223 -0.026 0.000 2.376 165 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 165 L C -1.756 175.107 176.870 -0.012 0.000 0.987 165 L CA -0.984 53.845 54.840 -0.017 0.000 0.828 165 L CB 2.210 44.259 42.059 -0.016 0.000 1.249 165 L HN 0.001 nan 8.230 nan 0.000 0.409 166 V N 5.742 125.652 119.914 -0.006 0.000 2.380 166 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 166 V C -2.206 173.889 176.094 0.002 0.000 1.015 166 V CA -1.693 60.608 62.300 0.002 0.000 0.834 166 V CB 1.681 33.507 31.823 0.006 0.000 1.009 166 V HN 0.661 nan 8.190 nan 0.000 0.428 167 P HA 0.123 nan 4.420 nan 0.000 0.265 167 P C -0.607 176.699 177.300 0.010 0.000 1.187 167 P CA 0.595 63.697 63.100 0.003 0.000 0.766 167 P CB 0.904 32.605 31.700 0.001 0.000 0.820 168 V N 2.339 122.258 119.914 0.009 0.000 3.188 168 V HA 0.894 5.014 4.120 -0.000 0.000 0.305 168 V C -0.451 175.652 176.094 0.015 0.000 1.232 168 V CA -0.395 61.913 62.300 0.013 0.000 1.043 168 V CB 2.295 34.122 31.823 0.007 0.000 1.068 168 V HN 0.661 nan 8.190 nan 0.000 0.439 169 G N 1.355 110.167 108.800 0.021 0.000 2.788 169 G HA2 0.475 4.435 3.960 -0.000 0.000 0.293 169 G HA3 0.475 4.435 3.960 -0.000 0.000 0.293 169 G C -0.251 174.662 174.900 0.021 0.000 1.305 169 G CA -0.021 45.092 45.100 0.022 0.000 1.005 169 G HN 0.668 nan 8.290 nan 0.000 0.496 170 D N 0.126 120.539 120.400 0.022 0.000 2.123 170 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 170 D C 1.937 178.251 176.300 0.024 0.000 0.992 170 D CA 1.572 55.584 54.000 0.021 0.000 0.833 170 D CB 0.101 40.914 40.800 0.023 0.000 0.954 170 D HN 0.589 nan 8.370 nan 0.000 0.455 171 D N -0.103 120.317 120.400 0.033 0.000 2.336 171 D HA -0.084 4.556 4.640 -0.000 0.000 0.229 171 D C 1.201 177.520 176.300 0.032 0.000 1.061 171 D CA 0.297 54.321 54.000 0.039 0.000 0.875 171 D CB 0.066 40.900 40.800 0.057 0.000 0.904 171 D HN 0.262 nan 8.370 nan 0.000 0.525 172 Q N 0.238 120.051 119.800 0.023 0.000 2.390 172 Q HA 0.156 4.496 4.340 -0.000 0.000 0.216 172 Q C 2.651 178.644 176.000 -0.012 0.000 0.916 172 Q CA -0.134 55.676 55.803 0.011 0.000 0.911 172 Q CB 0.117 28.868 28.738 0.022 0.000 1.035 172 Q HN 0.298 nan 8.270 nan 0.000 0.541 173 L N 2.178 123.398 121.223 -0.006 0.000 2.085 173 L HA -0.217 4.123 4.340 -0.000 0.000 0.218 173 L C -0.343 176.511 176.870 -0.027 0.000 1.080 173 L CA 1.889 56.721 54.840 -0.012 0.000 0.776 173 L CB -1.992 40.066 42.059 -0.003 0.000 0.891 173 L HN 0.191 nan 8.230 nan 0.000 0.437 174 P HA -0.216 nan 4.420 nan 0.000 0.222 174 P C 1.609 178.847 177.300 -0.104 0.000 1.147 174 P CA 1.556 64.627 63.100 -0.048 0.000 0.790 174 P CB -0.035 31.644 31.700 -0.036 0.000 0.780 175 M N -0.803 118.730 119.600 -0.111 0.000 2.556 175 M HA 0.041 4.521 4.480 -0.000 0.000 0.264 175 M C 1.702 177.929 176.300 -0.121 0.000 1.163 175 M CA 0.923 56.126 55.300 -0.163 0.000 1.186 175 M CB -1.113 31.377 32.600 -0.183 0.000 1.321 175 M HN -0.129 nan 8.290 nan 0.000 0.485 176 L N 0.888 122.067 121.223 -0.074 0.000 2.551 176 L HA -0.053 4.287 4.340 -0.000 0.000 0.228 176 L C 1.653 178.490 176.870 -0.056 0.000 1.153 176 L CA 1.398 56.206 54.840 -0.054 0.000 0.851 176 L CB -0.599 41.443 42.059 -0.028 0.000 0.959 176 L HN 0.484 nan 8.230 nan 0.000 0.451 177 E N -0.920 119.242 120.200 -0.063 0.000 2.216 177 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 177 E C 1.821 178.380 176.600 -0.069 0.000 0.973 177 E CA 0.145 56.517 56.400 -0.047 0.000 0.851 177 E CB 0.318 30.003 29.700 -0.024 0.000 0.804 177 E HN 0.511 nan 8.360 nan 0.000 0.477 178 Q N -0.134 119.592 119.800 -0.125 0.000 2.311 178 Q HA -0.066 4.274 4.340 -0.000 0.000 0.203 178 Q C 1.556 177.449 176.000 -0.178 0.000 0.954 178 Q CA 1.219 56.906 55.803 -0.193 0.000 0.885 178 Q CB 0.284 28.829 28.738 -0.321 0.000 0.963 178 Q HN 0.128 nan 8.270 nan 0.000 0.471 179 T N 0.074 114.541 114.554 -0.145 0.000 2.812 179 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 179 T C 1.558 176.172 174.700 -0.143 0.000 1.042 179 T CA 1.089 63.103 62.100 -0.144 0.000 1.140 179 T CB -0.005 68.810 68.868 -0.089 0.000 0.870 179 T HN 0.297 nan 8.240 nan 0.000 0.445 180 R N 0.724 121.166 120.500 -0.097 0.000 2.092 180 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 180 R C 2.514 178.767 176.300 -0.078 0.000 1.119 180 R CA 1.244 57.299 56.100 -0.075 0.000 0.970 180 R CB -0.155 30.117 30.300 -0.047 0.000 0.864 180 R HN 0.341 nan 8.270 nan 0.000 0.440 181 E N 1.210 121.366 120.200 -0.073 0.000 2.077 181 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 181 E C 1.626 178.172 176.600 -0.090 0.000 0.989 181 E CA 1.394 57.767 56.400 -0.046 0.000 0.800 181 E CB -0.116 29.590 29.700 0.011 0.000 0.746 181 E HN 0.305 nan 8.360 nan 0.000 0.452 182 I N -0.472 119.992 120.570 -0.177 0.000 2.353 182 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 182 I C 2.183 178.118 176.117 -0.302 0.000 1.119 182 I CA 0.480 61.607 61.300 -0.288 0.000 1.417 182 I CB -0.065 37.635 38.000 -0.499 0.000 1.078 182 I HN 0.043 nan 8.210 nan 0.000 0.421 183 V N 0.775 120.527 119.914 -0.270 0.000 2.295 183 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 183 V C 2.596 178.680 176.094 -0.017 0.000 1.049 183 V CA 1.889 64.093 62.300 -0.161 0.000 1.024 183 V CB -0.688 31.066 31.823 -0.115 0.000 0.648 183 V HN 0.335 nan 8.190 nan 0.000 0.447 184 R N -0.181 120.298 120.500 -0.033 0.000 2.073 184 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 184 R C 2.493 178.793 176.300 -0.000 0.000 1.134 184 R CA 1.879 57.975 56.100 -0.007 0.000 0.952 184 R CB -0.445 29.841 30.300 -0.023 0.000 0.850 184 R HN 0.412 nan 8.270 nan 0.000 0.433 185 R N 0.253 120.739 120.500 -0.022 0.000 2.091 185 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 185 R C 1.860 178.132 176.300 -0.047 0.000 1.136 185 R CA 1.789 57.861 56.100 -0.046 0.000 0.959 185 R CB -1.011 29.260 30.300 -0.048 0.000 0.856 185 R HN 0.249 nan 8.270 nan 0.000 0.437 186 F N 1.316 121.210 119.950 -0.092 0.000 2.134 186 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 186 F C 1.577 177.389 175.800 0.020 0.000 1.097 186 F CA 1.879 59.895 58.000 0.027 0.000 1.264 186 F CB -0.353 38.745 39.000 0.163 0.000 1.001 186 F HN 0.131 nan 8.300 nan 0.000 0.479 187 N N 0.533 119.416 118.700 0.306 0.000 2.309 187 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 187 N C 1.899 177.419 175.510 0.017 0.000 1.018 187 N CA 1.228 54.398 53.050 0.200 0.000 0.876 187 N CB -0.587 37.988 38.487 0.147 0.000 0.972 187 N HN 0.421 nan 8.380 nan 0.000 0.434 188 A N 0.231 123.017 122.820 -0.056 0.000 1.970 188 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 188 A C 2.115 179.574 177.584 -0.209 0.000 1.170 188 A CA 0.597 52.573 52.037 -0.103 0.000 0.645 188 A CB -0.233 18.713 19.000 -0.091 0.000 0.816 188 A HN 0.111 nan 8.150 nan 0.000 0.447 189 L N -1.906 119.080 121.223 -0.395 0.000 2.162 189 L HA 0.203 4.543 4.340 -0.000 0.000 0.205 189 L C 0.303 176.706 176.870 -0.777 0.000 1.086 189 L CA 1.255 55.671 54.840 -0.708 0.000 0.778 189 L CB -0.384 40.999 42.059 -1.126 0.000 0.928 189 L HN 0.489 nan 8.230 nan 0.000 0.446 190 Y N -2.206 117.918 120.300 -0.293 0.000 2.662 190 Y HA 0.650 5.200 4.550 -0.000 0.000 0.335 190 Y C 0.624 176.460 175.900 -0.107 0.000 1.066 190 Y CA -1.582 56.351 58.100 -0.279 0.000 1.116 190 Y CB 0.278 38.390 38.460 -0.581 0.000 1.308 190 Y HN -0.172 nan 8.280 nan 0.000 0.502 191 A N 1.433 124.337 122.820 0.141 0.000 2.587 191 A HA 0.133 4.453 4.320 -0.000 0.000 0.235 191 A C -2.441 175.255 177.584 0.187 0.000 1.044 191 A CA -0.847 51.264 52.037 0.124 0.000 0.754 191 A CB -0.766 18.298 19.000 0.107 0.000 0.968 191 A HN 0.439 nan 8.150 nan 0.000 0.509 192 P HA 0.112 nan 4.420 nan 0.000 0.235 192 P C 0.421 177.798 177.300 0.129 0.000 1.765 192 P CA 0.103 63.286 63.100 0.138 0.000 1.034 192 P CB 0.283 32.028 31.700 0.075 0.000 1.984 193 V N 2.000 122.025 119.914 0.184 0.000 3.590 193 V HA 0.135 4.255 4.120 -0.000 0.000 0.265 193 V C 0.547 176.669 176.094 0.048 0.000 1.239 193 V CA 0.481 62.847 62.300 0.110 0.000 1.117 193 V CB -0.184 31.714 31.823 0.124 0.000 0.818 193 V HN 0.124 nan 8.190 nan 0.000 0.451 194 L N 1.201 122.452 121.223 0.046 0.000 2.344 194 L HA 0.742 5.082 4.340 -0.000 0.000 0.272 194 L C 0.248 177.117 176.870 -0.002 0.000 1.035 194 L CA -0.225 54.602 54.840 -0.021 0.000 0.807 194 L CB 1.405 43.409 42.059 -0.092 0.000 1.237 194 L HN 0.141 nan 8.230 nan 0.000 0.442 195 A N 1.617 124.425 122.820 -0.020 0.000 2.310 195 A HA 0.350 4.670 4.320 -0.000 0.000 0.299 195 A C -0.313 177.257 177.584 -0.022 0.000 1.147 195 A CA -0.450 51.577 52.037 -0.017 0.000 0.818 195 A CB 0.645 19.630 19.000 -0.024 0.000 1.096 195 A HN 0.757 nan 8.150 nan 0.000 0.495 196 E N 2.718 122.906 120.200 -0.019 0.000 2.259 196 E HA 0.319 4.669 4.350 -0.000 0.000 0.281 196 E C -2.157 174.428 176.600 -0.025 0.000 1.037 196 E CA -1.681 54.704 56.400 -0.024 0.000 0.854 196 E CB 0.852 30.540 29.700 -0.019 0.000 1.051 196 E HN 0.515 nan 8.360 nan 0.000 0.409 197 P HA 0.181 nan 4.420 nan 0.000 0.282 197 P C -1.070 176.217 177.300 -0.021 0.000 1.259 197 P CA -0.276 62.810 63.100 -0.023 0.000 0.826 197 P CB 1.241 32.928 31.700 -0.021 0.000 1.064 198 Q N 0.268 120.057 119.800 -0.018 0.000 2.297 198 Q HA 0.716 5.056 4.340 -0.000 0.000 0.269 198 Q C -0.406 175.587 176.000 -0.012 0.000 1.051 198 Q CA -0.809 54.985 55.803 -0.015 0.000 0.869 198 Q CB 1.504 30.234 28.738 -0.013 0.000 1.346 198 Q HN 0.779 nan 8.270 nan 0.000 0.457 199 A N 0.493 123.307 122.820 -0.010 0.000 2.282 199 A HA 0.694 5.014 4.320 -0.000 0.000 0.319 199 A C -0.287 177.293 177.584 -0.006 0.000 1.121 199 A CA -0.472 51.561 52.037 -0.008 0.000 0.836 199 A CB 1.363 20.359 19.000 -0.007 0.000 1.146 199 A HN 0.681 nan 8.150 nan 0.000 0.494 200 Q N 1.696 121.493 119.800 -0.004 0.000 2.616 200 Q HA 0.322 4.662 4.340 -0.000 0.000 0.250 200 Q C -1.454 174.545 176.000 -0.002 0.000 0.991 200 Q CA -0.220 55.580 55.803 -0.004 0.000 0.707 200 Q CB 1.096 29.830 28.738 -0.006 0.000 1.247 200 Q HN 0.792 nan 8.270 nan 0.000 0.491 201 L N 1.025 122.247 121.223 -0.002 0.000 2.436 201 L HA 0.339 4.679 4.340 -0.000 0.000 0.265 201 L C -0.078 176.792 176.870 -0.001 0.000 1.168 201 L CA 0.204 55.044 54.840 0.000 0.000 0.815 201 L CB 1.460 43.519 42.059 0.001 0.000 1.109 201 L HN 0.423 nan 8.230 nan 0.000 0.462 202 S N 3.084 118.785 115.700 0.001 0.000 2.746 202 S HA 0.289 4.759 4.470 -0.000 0.000 0.273 202 S C 0.679 175.282 174.600 0.004 0.000 1.172 202 S CA -0.725 57.475 58.200 -0.001 0.000 1.116 202 S CB 0.792 63.990 63.200 -0.003 0.000 1.057 202 S HN 0.644 nan 8.310 nan 0.000 0.483 203 R N 3.145 123.648 120.500 0.004 0.000 2.073 203 R HA 0.044 4.384 4.340 -0.000 0.000 0.234 203 R C 1.008 177.314 176.300 0.011 0.000 1.134 203 R CA 1.811 57.916 56.100 0.008 0.000 0.952 203 R CB -0.658 29.647 30.300 0.007 0.000 0.850 203 R HN 0.711 nan 8.270 nan 0.000 0.433 204 V N 2.224 122.143 119.914 0.009 0.000 2.320 204 V HA 0.250 4.370 4.120 -0.000 0.000 0.257 204 V C -1.581 174.517 176.094 0.008 0.000 0.996 204 V CA -0.895 61.413 62.300 0.013 0.000 0.928 204 V CB 1.263 33.096 31.823 0.017 0.000 1.169 204 V HN 0.109 nan 8.190 nan 0.000 0.475 205 P HA 0.130 nan 4.420 nan 0.000 0.221 205 P C 0.869 178.172 177.300 0.004 0.000 1.152 205 P CA 0.712 63.809 63.100 -0.005 0.000 0.851 205 P CB 0.122 31.819 31.700 -0.004 0.000 0.833 206 R N 1.474 121.986 120.500 0.020 0.000 3.853 206 R HA -0.062 4.278 4.340 -0.000 0.000 0.254 206 R C 0.240 176.565 176.300 0.042 0.000 0.565 206 R CA 0.359 56.478 56.100 0.032 0.000 1.000 206 R CB -2.485 27.838 30.300 0.039 0.000 0.943 206 R HN 0.287 nan 8.270 nan 0.000 0.331 207 L N 5.654 126.900 121.223 0.038 0.000 2.397 207 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 207 L C -0.913 176.024 176.870 0.111 0.000 1.148 207 L CA -1.418 53.459 54.840 0.062 0.000 0.825 207 L CB 1.171 43.247 42.059 0.029 0.000 1.117 207 L HN 0.667 nan 8.230 nan 0.000 0.456 208 P HA 0.236 nan 4.420 nan 0.000 0.330 208 P C -0.772 176.655 177.300 0.212 0.000 1.377 208 P CA -0.233 62.993 63.100 0.211 0.000 0.793 208 P CB 0.245 32.115 31.700 0.284 0.000 1.813 209 G N -1.838 107.074 108.800 0.186 0.000 2.746 209 G HA2 0.393 4.353 3.960 -0.000 0.000 0.297 209 G HA3 0.393 4.353 3.960 -0.000 0.000 0.297 209 G C 0.669 175.590 174.900 0.034 0.000 1.426 209 G CA -0.674 44.493 45.100 0.111 0.000 0.989 209 G HN 0.334 nan 8.290 nan 0.000 0.520 210 L N 0.274 121.502 121.223 0.008 0.000 2.054 210 L HA -0.151 4.189 4.340 -0.000 0.000 0.220 210 L C 1.010 177.823 176.870 -0.095 0.000 1.081 210 L CA 1.441 56.207 54.840 -0.123 0.000 0.780 210 L CB 0.040 42.062 42.059 -0.061 0.000 0.893 210 L HN 0.442 nan 8.230 nan 0.000 0.438 211 D N -0.755 119.594 120.400 -0.086 0.000 3.058 211 D HA 0.221 4.861 4.640 -0.000 0.000 0.272 211 D C 1.355 177.466 176.300 -0.316 0.000 1.350 211 D CA 0.779 54.686 54.000 -0.155 0.000 0.863 211 D CB 0.631 41.349 40.800 -0.136 0.000 1.064 211 D HN 0.391 nan 8.370 nan 0.000 0.488 212 G N 0.818 109.493 108.800 -0.208 0.000 2.826 212 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.235 212 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.235 212 G C 0.922 175.745 174.900 -0.128 0.000 1.159 212 G CA 0.897 45.881 45.100 -0.194 0.000 0.756 212 G HN 0.742 nan 8.290 nan 0.000 0.525 213 Q N 0.154 119.859 119.800 -0.158 0.000 2.568 213 Q HA 0.462 4.802 4.340 -0.000 0.000 0.367 213 Q C 2.146 178.119 176.000 -0.044 0.000 1.138 213 Q CA 1.771 57.517 55.803 -0.095 0.000 1.109 213 Q CB -0.547 28.139 28.738 -0.087 0.000 1.138 213 Q HN 2.332 nan 8.270 nan 0.000 0.419 214 A N 2.373 125.178 122.820 -0.026 0.000 2.016 214 A HA -0.231 4.089 4.320 -0.000 0.000 0.225 214 A C 1.207 178.797 177.584 0.009 0.000 1.230 214 A CA 2.534 54.570 52.037 -0.001 0.000 0.678 214 A CB -0.121 18.881 19.000 0.003 0.000 0.826 214 A HN 0.862 nan 8.150 nan 0.000 0.484 215 K N -4.174 116.223 120.400 -0.006 0.000 1.961 215 K HA 0.722 5.042 4.320 -0.000 0.000 0.247 215 K C -0.591 175.980 176.600 -0.047 0.000 0.976 215 K CA -0.558 55.722 56.287 -0.013 0.000 0.828 215 K CB 1.030 33.524 32.500 -0.009 0.000 1.585 215 K HN 0.124 nan 8.250 nan 0.000 0.537 216 M N 1.676 121.199 119.600 -0.128 0.000 2.353 216 M HA 0.319 4.799 4.480 -0.000 0.000 0.218 216 M C -1.558 174.531 176.300 -0.351 0.000 1.044 216 M CA -0.064 55.079 55.300 -0.262 0.000 0.615 216 M CB 1.234 33.584 32.600 -0.416 0.000 1.531 216 M HN 0.360 nan 8.290 nan 0.000 0.378 217 S N 1.889 117.504 115.700 -0.142 0.000 2.457 217 S HA 0.336 4.806 4.470 -0.000 0.000 0.289 217 S C 1.078 175.665 174.600 -0.022 0.000 1.163 217 S CA -0.692 57.476 58.200 -0.052 0.000 1.078 217 S CB 1.334 64.530 63.200 -0.006 0.000 0.987 217 S HN 0.548 nan 8.310 nan 0.000 0.482 218 K N 1.786 122.210 120.400 0.040 0.000 2.293 218 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 218 K C 1.985 178.599 176.600 0.024 0.000 1.045 218 K CA 1.556 57.875 56.287 0.052 0.000 0.933 218 K CB -0.461 32.095 32.500 0.093 0.000 0.736 218 K HN 0.732 nan 8.250 nan 0.000 0.463 219 S N -0.154 115.555 115.700 0.016 0.000 2.478 219 S HA 0.056 4.526 4.470 -0.000 0.000 0.222 219 S C 1.758 176.353 174.600 -0.008 0.000 1.008 219 S CA 0.056 58.257 58.200 0.003 0.000 0.928 219 S CB -0.058 63.142 63.200 -0.000 0.000 0.781 219 S HN 0.169 nan 8.310 nan 0.000 0.518 220 L N 1.490 122.704 121.223 -0.014 0.000 2.629 220 L HA 0.332 4.672 4.340 -0.000 0.000 0.230 220 L C 1.713 178.570 176.870 -0.022 0.000 1.151 220 L CA 0.241 55.068 54.840 -0.021 0.000 0.924 220 L CB -0.395 41.647 42.059 -0.029 0.000 1.137 220 L HN 0.558 nan 8.230 nan 0.000 0.457 221 G N 1.039 109.830 108.800 -0.015 0.000 2.225 221 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.272 221 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.272 221 G C 0.555 175.444 174.900 -0.018 0.000 0.996 221 G CA 0.937 46.030 45.100 -0.012 0.000 0.710 221 G HN 0.559 nan 8.290 nan 0.000 0.522 222 N N 0.108 118.790 118.700 -0.029 0.000 2.546 222 N HA 0.574 5.314 4.740 -0.000 0.000 0.286 222 N C 0.208 175.690 175.510 -0.046 0.000 1.259 222 N CA 0.773 53.802 53.050 -0.035 0.000 0.939 222 N CB -0.037 38.423 38.487 -0.045 0.000 1.243 222 N HN 0.873 nan 8.380 nan 0.000 0.511 223 A N 0.322 123.118 122.820 -0.040 0.000 2.572 223 A HA 0.646 4.966 4.320 -0.000 0.000 0.295 223 A C -1.415 176.168 177.584 -0.002 0.000 1.072 223 A CA -0.838 51.159 52.037 -0.066 0.000 0.691 223 A CB 1.022 19.935 19.000 -0.145 0.000 1.291 223 A HN 0.360 nan 8.150 nan 0.000 0.404 224 I N 1.052 121.637 120.570 0.026 0.000 2.476 224 I HA 0.726 4.896 4.170 -0.000 0.000 0.281 224 I C -0.022 176.150 176.117 0.092 0.000 1.040 224 I CA -0.548 60.782 61.300 0.050 0.000 1.094 224 I CB 1.138 39.165 38.000 0.045 0.000 1.219 224 I HN 0.901 nan 8.210 nan 0.000 0.450 225 A N 5.762 128.643 122.820 0.102 0.000 2.271 225 A HA 0.516 4.836 4.320 -0.000 0.000 0.288 225 A C 0.482 178.112 177.584 0.077 0.000 1.094 225 A CA -0.574 51.542 52.037 0.131 0.000 0.828 225 A CB 0.607 19.676 19.000 0.115 0.000 1.091 225 A HN 0.860 nan 8.150 nan 0.000 0.493 226 L N 1.224 122.494 121.223 0.077 0.000 2.749 226 L HA 0.114 4.454 4.340 -0.000 0.000 0.245 226 L C 1.805 178.697 176.870 0.037 0.000 1.156 226 L CA 1.540 56.411 54.840 0.052 0.000 0.890 226 L CB -0.671 41.424 42.059 0.060 0.000 1.036 226 L HN 0.818 nan 8.230 nan 0.000 0.441 227 G N -2.503 106.319 108.800 0.035 0.000 3.192 227 G HA2 0.052 4.012 3.960 -0.000 0.000 0.239 227 G HA3 0.052 4.012 3.960 -0.000 0.000 0.239 227 G C 0.216 175.129 174.900 0.021 0.000 1.084 227 G CA -0.347 44.769 45.100 0.026 0.000 0.784 227 G HN 0.213 nan 8.290 nan 0.000 0.540 228 D N 1.559 121.971 120.400 0.020 0.000 2.362 228 D HA 0.253 4.893 4.640 -0.000 0.000 0.242 228 D C 0.890 177.194 176.300 0.007 0.000 1.132 228 D CA 0.166 54.174 54.000 0.013 0.000 0.907 228 D CB 1.588 42.396 40.800 0.013 0.000 1.195 228 D HN 0.239 nan 8.370 nan 0.000 0.429 229 S N -0.155 115.548 115.700 0.005 0.000 2.585 229 S HA 0.326 4.796 4.470 -0.000 0.000 0.273 229 S C 1.245 175.843 174.600 -0.003 0.000 1.339 229 S CA -0.275 57.926 58.200 0.002 0.000 1.028 229 S CB 1.548 64.749 63.200 0.002 0.000 0.906 229 S HN 0.511 nan 8.310 nan 0.000 0.528 230 A N 2.000 124.817 122.820 -0.004 0.000 1.859 230 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 230 A C 1.926 179.506 177.584 -0.008 0.000 1.198 230 A CA 2.153 54.185 52.037 -0.008 0.000 0.629 230 A CB -1.435 17.561 19.000 -0.006 0.000 0.830 230 A HN 0.967 nan 8.150 nan 0.000 0.446 231 D N -0.674 119.723 120.400 -0.005 0.000 2.106 231 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 231 D C 1.861 178.158 176.300 -0.005 0.000 0.997 231 D CA 1.483 55.480 54.000 -0.004 0.000 0.834 231 D CB -0.245 40.553 40.800 -0.002 0.000 0.956 231 D HN 0.359 nan 8.370 nan 0.000 0.448 232 E N -0.254 119.943 120.200 -0.003 0.000 2.267 232 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 232 E C 2.166 178.763 176.600 -0.004 0.000 0.998 232 E CA 0.204 56.602 56.400 -0.003 0.000 0.830 232 E CB 0.058 29.759 29.700 0.000 0.000 0.751 232 E HN 0.256 nan 8.360 nan 0.000 0.491 233 V N 0.452 120.361 119.914 -0.008 0.000 2.426 233 V HA -0.079 4.041 4.120 -0.000 0.000 0.242 233 V C 2.366 178.450 176.094 -0.016 0.000 1.036 233 V CA 1.251 63.543 62.300 -0.013 0.000 1.044 233 V CB -0.682 31.128 31.823 -0.023 0.000 0.688 233 V HN 0.205 nan 8.190 nan 0.000 0.462 234 A N 0.435 123.246 122.820 -0.016 0.000 1.873 234 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 234 A C 2.198 179.773 177.584 -0.014 0.000 1.193 234 A CA 2.228 54.256 52.037 -0.016 0.000 0.629 234 A CB -0.526 18.468 19.000 -0.011 0.000 0.826 234 A HN 0.411 nan 8.150 nan 0.000 0.447 235 R N -1.093 119.401 120.500 -0.011 0.000 2.323 235 R HA 0.133 4.473 4.340 -0.000 0.000 0.198 235 R C 1.615 177.908 176.300 -0.012 0.000 0.988 235 R CA 0.926 57.020 56.100 -0.010 0.000 1.041 235 R CB -0.172 30.124 30.300 -0.006 0.000 0.926 235 R HN 0.495 nan 8.270 nan 0.000 0.476 236 K N -1.147 119.246 120.400 -0.013 0.000 2.202 236 K HA 0.113 4.433 4.320 -0.000 0.000 0.201 236 K C 1.433 178.016 176.600 -0.027 0.000 1.051 236 K CA 0.709 56.988 56.287 -0.013 0.000 0.977 236 K CB 0.205 32.702 32.500 -0.004 0.000 0.792 236 K HN -0.067 nan 8.250 nan 0.000 0.469 237 V N 0.770 120.664 119.914 -0.033 0.000 2.302 237 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 237 V C 2.218 178.278 176.094 -0.056 0.000 1.036 237 V CA 1.342 63.605 62.300 -0.061 0.000 1.020 237 V CB -0.393 31.398 31.823 -0.053 0.000 0.657 237 V HN 0.287 nan 8.190 nan 0.000 0.453 238 M N 0.721 120.300 119.600 -0.034 0.000 2.128 238 M HA -0.221 4.259 4.480 -0.000 0.000 0.253 238 M C 1.915 178.203 176.300 -0.019 0.000 1.079 238 M CA 2.281 57.568 55.300 -0.022 0.000 1.082 238 M CB -1.612 30.980 32.600 -0.013 0.000 1.335 238 M HN 0.485 nan 8.290 nan 0.000 0.401 239 G N -0.702 108.087 108.800 -0.018 0.000 3.327 239 G HA2 0.227 4.187 3.960 -0.000 0.000 0.240 239 G HA3 0.227 4.187 3.960 -0.000 0.000 0.240 239 G C 0.616 175.513 174.900 -0.006 0.000 1.222 239 G CA -0.231 44.865 45.100 -0.007 0.000 0.871 239 G HN 0.294 nan 8.290 nan 0.000 0.525 240 M N -0.416 119.165 119.600 -0.031 0.000 2.202 240 M HA 0.224 4.704 4.480 -0.000 0.000 0.316 240 M C -0.188 176.133 176.300 0.036 0.000 1.138 240 M CA -0.778 54.498 55.300 -0.040 0.000 1.151 240 M CB 1.028 33.538 32.600 -0.151 0.000 1.422 240 M HN 0.187 nan 8.290 nan 0.000 0.471 241 Y N 1.845 122.094 120.300 -0.084 0.000 2.636 241 Y HA 0.117 4.667 4.550 -0.000 0.000 0.341 241 Y C 0.958 176.853 175.900 -0.008 0.000 1.169 241 Y CA -0.309 57.769 58.100 -0.036 0.000 1.498 241 Y CB 0.010 38.450 38.460 -0.035 0.000 1.362 241 Y HN 0.785 nan 8.280 nan 0.000 0.494 242 T N 0.730 115.173 114.554 -0.186 0.000 2.577 242 T HA -0.019 4.331 4.350 -0.000 0.000 0.241 242 T C -0.041 174.461 174.700 -0.329 0.000 1.163 242 T CA 1.032 63.059 62.100 -0.123 0.000 1.401 242 T CB -0.153 68.751 68.868 0.060 0.000 0.956 242 T HN 0.644 nan 8.240 nan 0.000 0.397 243 D N 0.335 120.580 120.400 -0.258 0.000 2.769 243 D HA 0.192 4.832 4.640 -0.000 0.000 0.219 243 D C -2.548 173.665 176.300 -0.144 0.000 1.245 243 D CA -1.423 52.414 54.000 -0.272 0.000 0.801 243 D CB 1.367 42.109 40.800 -0.096 0.000 1.598 243 D HN 0.209 nan 8.370 nan 0.000 0.485 244 P HA -0.104 nan 4.420 nan 0.000 0.215 244 P C 1.593 178.889 177.300 -0.007 0.000 1.153 244 P CA 1.606 64.678 63.100 -0.047 0.000 0.853 244 P CB -0.084 31.605 31.700 -0.018 0.000 0.788 245 G N -0.587 108.208 108.800 -0.008 0.000 2.503 245 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.221 245 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.221 245 G C 0.799 175.733 174.900 0.057 0.000 1.131 245 G CA 0.467 45.570 45.100 0.005 0.000 0.756 245 G HN 0.431 nan 8.290 nan 0.000 0.572 246 H N 0.092 119.119 119.070 -0.072 0.000 2.944 246 H HA 0.251 4.807 4.556 -0.000 0.000 0.278 246 H C 0.640 175.940 175.328 -0.048 0.000 1.083 246 H CA -0.913 55.088 56.048 -0.079 0.000 1.479 246 H CB 0.948 30.665 29.762 -0.075 0.000 1.486 246 H HN 0.037 nan 8.280 nan 0.000 0.493 247 L N 4.695 125.881 121.223 -0.060 0.000 2.362 247 L HA 0.095 4.435 4.340 -0.000 0.000 0.204 247 L C 0.935 177.709 176.870 -0.160 0.000 1.060 247 L CA 0.934 55.723 54.840 -0.085 0.000 0.827 247 L CB -0.005 42.024 42.059 -0.049 0.000 1.027 247 L HN 0.597 nan 8.230 nan 0.000 0.474 248 R N -1.032 119.319 120.500 -0.247 0.000 2.808 248 R HA 0.588 4.928 4.340 -0.000 0.000 0.272 248 R C 0.419 176.482 176.300 -0.396 0.000 0.995 248 R CA -0.100 55.854 56.100 -0.243 0.000 0.917 248 R CB 0.665 30.887 30.300 -0.130 0.000 1.217 248 R HN -0.130 nan 8.270 nan 0.000 0.471 249 A N 0.835 123.501 122.820 -0.258 0.000 2.285 249 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 249 A C 1.673 179.201 177.584 -0.093 0.000 1.188 249 A CA 1.826 53.754 52.037 -0.182 0.000 0.707 249 A CB -0.654 18.312 19.000 -0.057 0.000 0.771 249 A HN 0.872 nan 8.150 nan 0.000 0.488 250 S N -0.773 114.867 115.700 -0.101 0.000 2.427 250 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 250 S C 0.496 175.103 174.600 0.012 0.000 1.047 250 S CA 0.203 58.386 58.200 -0.029 0.000 0.953 250 S CB -0.393 62.787 63.200 -0.032 0.000 0.824 250 S HN 0.421 nan 8.310 nan 0.000 0.502 251 D N 4.159 124.567 120.400 0.012 0.000 2.390 251 D HA 0.232 4.872 4.640 -0.000 0.000 0.236 251 D C -2.405 173.961 176.300 0.110 0.000 1.189 251 D CA -0.760 53.285 54.000 0.075 0.000 0.887 251 D CB 0.375 41.242 40.800 0.111 0.000 1.198 251 D HN 0.248 nan 8.370 nan 0.000 0.444 252 P HA 0.210 nan 4.420 nan 0.000 0.281 252 P C -0.486 176.518 177.300 -0.492 0.000 1.252 252 P CA -0.526 62.455 63.100 -0.199 0.000 0.778 252 P CB 1.146 32.772 31.700 -0.123 0.000 0.895 253 G N 3.479 111.727 108.800 -0.920 0.000 2.420 253 G HA2 0.645 4.605 3.960 -0.000 0.000 0.331 253 G HA3 0.645 4.605 3.960 -0.000 0.000 0.331 253 G C -0.654 173.950 174.900 -0.493 0.000 1.168 253 G CA -0.930 43.364 45.100 -1.344 0.000 0.936 253 G HN 0.540 nan 8.290 nan 0.000 0.479 254 R N 0.991 121.369 120.500 -0.203 0.000 2.338 254 R HA 0.491 4.831 4.340 -0.000 0.000 0.317 254 R C 0.421 176.600 176.300 -0.202 0.000 0.968 254 R CA -0.797 55.224 56.100 -0.132 0.000 0.849 254 R CB 1.613 31.843 30.300 -0.118 0.000 1.128 254 R HN 0.168 nan 8.270 nan 0.000 0.448 255 V N 0.803 120.439 119.914 -0.463 0.000 2.469 255 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 255 V C 0.256 176.179 176.094 -0.284 0.000 1.064 255 V CA 1.512 63.336 62.300 -0.793 0.000 1.066 255 V CB -0.913 30.537 31.823 -0.621 0.000 0.667 255 V HN 0.772 nan 8.190 nan 0.000 0.461 256 E N 0.433 120.543 120.200 -0.151 0.000 2.585 256 E HA 0.318 4.668 4.350 -0.000 0.000 0.252 256 E C 1.308 177.909 176.600 0.001 0.000 0.981 256 E CA 1.120 57.491 56.400 -0.048 0.000 0.943 256 E CB -0.383 29.295 29.700 -0.035 0.000 0.923 256 E HN 0.377 nan 8.360 nan 0.000 0.486 257 G N 3.821 112.650 108.800 0.048 0.000 2.550 257 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.233 257 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.233 257 G C 0.610 175.592 174.900 0.138 0.000 1.170 257 G CA 0.104 45.265 45.100 0.101 0.000 0.693 257 G HN 0.623 nan 8.290 nan 0.000 0.512 258 N N 2.771 121.534 118.700 0.106 0.000 2.347 258 N HA 0.072 4.812 4.740 -0.000 0.000 0.278 258 N C -0.281 175.340 175.510 0.184 0.000 1.367 258 N CA -0.075 53.064 53.050 0.150 0.000 0.898 258 N CB 1.106 39.721 38.487 0.214 0.000 1.203 258 N HN 0.322 nan 8.380 nan 0.000 0.491 259 P HA -0.128 nan 4.420 nan 0.000 0.220 259 P C 1.322 178.566 177.300 -0.093 0.000 1.148 259 P CA 0.729 63.838 63.100 0.015 0.000 0.803 259 P CB 0.367 31.992 31.700 -0.125 0.000 0.782 260 V N -1.385 118.473 119.914 -0.094 0.000 2.490 260 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 260 V C 2.368 178.394 176.094 -0.113 0.000 1.061 260 V CA 1.675 63.875 62.300 -0.166 0.000 1.064 260 V CB -1.397 30.292 31.823 -0.224 0.000 0.670 260 V HN -0.049 nan 8.190 nan 0.000 0.461 261 F N 0.111 120.048 119.950 -0.021 0.000 2.179 261 F HA -0.084 4.443 4.527 -0.000 0.000 0.292 261 F C 2.762 178.627 175.800 0.109 0.000 1.089 261 F CA 1.744 59.750 58.000 0.010 0.000 1.295 261 F CB -0.805 38.166 39.000 -0.048 0.000 1.041 261 F HN 0.055 nan 8.300 nan 0.000 0.487 262 T N -0.664 114.091 114.554 0.335 0.000 2.977 262 T HA -0.184 4.166 4.350 -0.000 0.000 0.271 262 T C 1.789 176.712 174.700 0.371 0.000 1.105 262 T CA 1.409 63.686 62.100 0.295 0.000 1.116 262 T CB -0.514 68.516 68.868 0.271 0.000 0.878 262 T HN 0.232 nan 8.240 nan 0.000 0.509 263 F N -0.419 119.609 119.950 0.129 0.000 2.262 263 F HA 0.192 4.719 4.527 -0.000 0.000 0.292 263 F C 1.950 177.864 175.800 0.189 0.000 1.081 263 F CA 0.039 58.144 58.000 0.174 0.000 1.355 263 F CB -0.007 39.028 39.000 0.057 0.000 1.069 263 F HN 0.140 nan 8.300 nan 0.000 0.506 264 L N 0.896 122.268 121.223 0.248 0.000 2.046 264 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 264 L C 2.240 179.176 176.870 0.110 0.000 1.077 264 L CA 1.966 56.865 54.840 0.099 0.000 0.747 264 L CB -0.818 41.199 42.059 -0.069 0.000 0.896 264 L HN 0.230 nan 8.230 nan 0.000 0.432 265 D N -1.249 119.226 120.400 0.124 0.000 2.347 265 D HA -0.089 4.551 4.640 -0.000 0.000 0.215 265 D C 1.672 177.991 176.300 0.031 0.000 0.976 265 D CA 1.005 55.058 54.000 0.088 0.000 0.884 265 D CB 0.070 40.933 40.800 0.106 0.000 0.915 265 D HN 0.404 nan 8.370 nan 0.000 0.526 266 A N -0.457 122.376 122.820 0.021 0.000 1.997 266 A HA 0.204 4.524 4.320 -0.000 0.000 0.212 266 A C 1.508 178.850 177.584 -0.402 0.000 1.178 266 A CA 0.158 52.079 52.037 -0.192 0.000 0.698 266 A CB -0.352 18.492 19.000 -0.260 0.000 0.842 266 A HN 0.163 nan 8.150 nan 0.000 0.458 267 F N 0.807 120.719 119.950 -0.063 0.000 2.694 267 F HA 0.120 4.647 4.527 -0.000 0.000 0.292 267 F C 0.995 176.762 175.800 -0.055 0.000 1.121 267 F CA -0.334 57.624 58.000 -0.070 0.000 1.352 267 F CB 0.259 39.202 39.000 -0.095 0.000 1.107 267 F HN 0.237 nan 8.300 nan 0.000 0.597 268 D N 2.225 122.684 120.400 0.098 0.000 2.358 268 D HA 0.030 4.670 4.640 -0.000 0.000 0.244 268 D C -1.754 174.567 176.300 0.034 0.000 1.163 268 D CA -1.245 52.784 54.000 0.049 0.000 0.945 268 D CB 1.270 42.096 40.800 0.043 0.000 1.152 268 D HN 0.025 nan 8.370 nan 0.000 0.451 269 P HA -0.043 nan 4.420 nan 0.000 0.211 269 P C -0.035 177.281 177.300 0.025 0.000 1.191 269 P CA 0.635 63.749 63.100 0.024 0.000 0.909 269 P CB -0.182 31.535 31.700 0.028 0.000 0.770 270 D N 0.696 121.119 120.400 0.038 0.000 2.277 270 D HA 0.087 4.727 4.640 -0.000 0.000 0.249 270 D C -1.837 174.491 176.300 0.046 0.000 1.134 270 D CA -2.446 51.576 54.000 0.037 0.000 0.863 270 D CB 0.651 41.474 40.800 0.038 0.000 1.143 270 D HN 0.171 nan 8.370 nan 0.000 0.458 271 P HA -0.056 nan 4.420 nan 0.000 0.233 271 P C 0.989 178.322 177.300 0.054 0.000 1.167 271 P CA 0.439 63.568 63.100 0.048 0.000 0.770 271 P CB 0.289 32.011 31.700 0.036 0.000 0.837 272 A N 0.937 123.784 122.820 0.046 0.000 1.930 272 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 272 A C 2.489 180.103 177.584 0.050 0.000 1.175 272 A CA 1.141 53.204 52.037 0.043 0.000 0.627 272 A CB -1.111 17.909 19.000 0.033 0.000 0.815 272 A HN 0.093 nan 8.150 nan 0.000 0.443 273 R N -0.407 120.127 120.500 0.056 0.000 2.119 273 R HA -0.010 4.330 4.340 -0.000 0.000 0.222 273 R C 1.678 178.024 176.300 0.077 0.000 1.088 273 R CA 1.299 57.432 56.100 0.056 0.000 0.984 273 R CB -0.201 30.138 30.300 0.065 0.000 0.884 273 R HN 0.292 nan 8.270 nan 0.000 0.447 274 V N 0.806 120.777 119.914 0.094 0.000 2.358 274 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 274 V C 2.161 178.340 176.094 0.141 0.000 1.047 274 V CA 1.758 64.128 62.300 0.116 0.000 1.035 274 V CB -0.458 31.433 31.823 0.113 0.000 0.658 274 V HN 0.319 nan 8.190 nan 0.000 0.452 275 Q N 0.087 119.954 119.800 0.111 0.000 2.488 275 Q HA 0.036 4.376 4.340 -0.000 0.000 0.211 275 Q C 1.890 177.951 176.000 0.102 0.000 0.967 275 Q CA 1.248 57.115 55.803 0.107 0.000 0.926 275 Q CB -0.280 28.502 28.738 0.073 0.000 0.992 275 Q HN 0.638 nan 8.270 nan 0.000 0.506 276 A N -0.429 122.447 122.820 0.092 0.000 1.874 276 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 276 A C 1.632 179.279 177.584 0.105 0.000 1.189 276 A CA 0.806 52.889 52.037 0.076 0.000 0.615 276 A CB -0.370 18.658 19.000 0.046 0.000 0.830 276 A HN 0.387 nan 8.150 nan 0.000 0.443 277 L N 0.090 121.385 121.223 0.121 0.000 2.141 277 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 277 L C 2.204 179.273 176.870 0.331 0.000 1.094 277 L CA 1.674 56.611 54.840 0.161 0.000 0.763 277 L CB -1.231 40.865 42.059 0.062 0.000 0.908 277 L HN 0.461 nan 8.230 nan 0.000 0.437 278 K N -0.102 120.519 120.400 0.368 0.000 2.057 278 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 278 K C 1.663 178.378 176.600 0.192 0.000 1.050 278 K CA 1.370 57.861 56.287 0.340 0.000 0.935 278 K CB -0.037 32.584 32.500 0.202 0.000 0.715 278 K HN 0.254 nan 8.250 nan 0.000 0.439 279 D N 0.973 121.459 120.400 0.142 0.000 2.144 279 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 279 D C 1.880 178.242 176.300 0.104 0.000 0.978 279 D CA 1.215 55.270 54.000 0.092 0.000 0.833 279 D CB -0.082 40.759 40.800 0.068 0.000 0.961 279 D HN 0.259 nan 8.370 nan 0.000 0.470 280 Q N -1.084 118.801 119.800 0.142 0.000 2.311 280 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 280 Q C 1.604 177.723 176.000 0.198 0.000 0.954 280 Q CA 0.515 56.402 55.803 0.139 0.000 0.885 280 Q CB 0.040 28.854 28.738 0.127 0.000 0.963 280 Q HN 0.346 nan 8.270 nan 0.000 0.471 281 Y N 0.945 121.312 120.300 0.111 0.000 2.176 281 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 281 Y C 2.002 177.896 175.900 -0.011 0.000 1.122 281 Y CA 1.160 59.329 58.100 0.115 0.000 1.128 281 Y CB 0.160 38.777 38.460 0.262 0.000 1.005 281 Y HN -0.193 nan 8.280 nan 0.000 0.509 282 R N 0.226 120.744 120.500 0.031 0.000 2.357 282 R HA 0.018 4.358 4.340 -0.000 0.000 0.202 282 R C 1.253 177.508 176.300 -0.075 0.000 1.047 282 R CA 0.662 56.702 56.100 -0.099 0.000 1.034 282 R CB -0.212 30.061 30.300 -0.045 0.000 0.875 282 R HN 0.464 nan 8.270 nan 0.000 0.473 283 A N -0.973 121.829 122.820 -0.030 0.000 2.417 283 A HA 0.582 4.902 4.320 -0.000 0.000 0.224 283 A C 0.474 178.052 177.584 -0.010 0.000 2.273 283 A CA 0.524 52.556 52.037 -0.009 0.000 1.018 283 A CB 0.202 19.216 19.000 0.023 0.000 1.400 283 A HN 0.290 nan 8.150 nan 0.000 0.580 284 G N -3.188 105.625 108.800 0.022 0.000 1.834 284 G HA2 0.553 4.513 3.960 -0.000 0.000 0.247 284 G HA3 0.553 4.513 3.960 -0.000 0.000 0.247 284 G C 0.210 175.136 174.900 0.043 0.000 1.691 284 G CA 0.563 45.684 45.100 0.035 0.000 0.922 284 G HN 1.938 nan 8.290 nan 0.000 0.682 285 G N 0.154 108.990 108.800 0.059 0.000 2.613 285 G HA2 0.063 4.023 3.960 -0.000 0.000 0.199 285 G HA3 0.063 4.023 3.960 -0.000 0.000 0.199 285 G C 0.033 174.979 174.900 0.077 0.000 0.991 285 G CA 0.219 45.349 45.100 0.049 0.000 0.756 285 G HN 1.446 nan 8.290 nan 0.000 0.515 286 L N 3.208 124.513 121.223 0.137 0.000 2.504 286 L HA 0.624 4.964 4.340 -0.000 0.000 0.249 286 L C 1.049 178.097 176.870 0.297 0.000 1.120 286 L CA 0.129 55.088 54.840 0.197 0.000 0.997 286 L CB -0.095 42.117 42.059 0.256 0.000 1.349 286 L HN 0.234 nan 8.230 nan 0.000 0.439 287 G N 1.763 110.668 108.800 0.175 0.000 2.554 287 G HA2 0.062 4.021 3.960 -0.000 0.000 0.238 287 G HA3 0.062 4.021 3.960 -0.000 0.000 0.238 287 G C 0.740 175.791 174.900 0.252 0.000 1.259 287 G CA -0.346 44.847 45.100 0.154 0.000 0.843 287 G HN 0.639 nan 8.290 nan 0.000 0.582 288 D N 0.531 121.116 120.400 0.307 0.000 2.158 288 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 288 D C 2.692 179.057 176.300 0.109 0.000 0.995 288 D CA 1.308 55.471 54.000 0.273 0.000 0.846 288 D CB -0.217 40.728 40.800 0.241 0.000 0.941 288 D HN 0.191 nan 8.370 nan 0.000 0.456 289 V N 1.302 121.260 119.914 0.074 0.000 2.220 289 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 289 V C 2.364 178.479 176.094 0.034 0.000 1.056 289 V CA 1.980 64.302 62.300 0.036 0.000 1.016 289 V CB -0.527 31.309 31.823 0.022 0.000 0.639 289 V HN 0.043 nan 8.190 nan 0.000 0.446 290 K N -0.196 120.232 120.400 0.047 0.000 2.097 290 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 290 K C 1.986 178.604 176.600 0.031 0.000 1.050 290 K CA 1.211 57.521 56.287 0.037 0.000 0.938 290 K CB -1.019 31.504 32.500 0.039 0.000 0.718 290 K HN 0.339 nan 8.250 nan 0.000 0.442 291 V N 1.214 121.143 119.914 0.025 0.000 2.261 291 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 291 V C 1.683 177.736 176.094 -0.068 0.000 1.047 291 V CA 1.855 64.116 62.300 -0.065 0.000 1.015 291 V CB -0.144 31.556 31.823 -0.205 0.000 0.642 291 V HN 0.299 nan 8.190 nan 0.000 0.446 292 K N -0.344 120.019 120.400 -0.061 0.000 2.103 292 K HA -0.236 4.083 4.320 -0.000 0.000 0.207 292 K C 2.228 178.818 176.600 -0.018 0.000 1.048 292 K CA 1.649 57.900 56.287 -0.060 0.000 0.930 292 K CB -0.301 32.172 32.500 -0.044 0.000 0.716 292 K HN 0.228 nan 8.250 nan 0.000 0.444 293 K N 0.680 121.087 120.400 0.011 0.000 2.286 293 K HA -0.189 4.131 4.320 -0.000 0.000 0.203 293 K C 1.761 178.404 176.600 0.072 0.000 1.045 293 K CA 1.420 57.725 56.287 0.030 0.000 0.935 293 K CB -0.264 32.255 32.500 0.031 0.000 0.737 293 K HN 0.372 nan 8.250 nan 0.000 0.460 294 H N -1.360 117.681 119.070 -0.048 0.000 2.355 294 H HA -0.036 4.520 4.556 -0.000 0.000 0.303 294 H C 1.721 177.024 175.328 -0.042 0.000 1.061 294 H CA 0.947 56.969 56.048 -0.044 0.000 1.368 294 H CB 0.127 29.853 29.762 -0.061 0.000 1.412 294 H HN 0.119 nan 8.280 nan 0.000 0.523 295 L N 2.469 123.634 121.223 -0.098 0.000 2.197 295 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 295 L C 2.238 179.042 176.870 -0.111 0.000 1.095 295 L CA 1.422 56.176 54.840 -0.143 0.000 0.764 295 L CB -0.786 41.221 42.059 -0.087 0.000 0.897 295 L HN 0.535 nan 8.230 nan 0.000 0.436 296 I N -2.907 117.620 120.570 -0.071 0.000 2.480 296 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 296 I C 1.852 177.936 176.117 -0.055 0.000 1.124 296 I CA 1.288 62.556 61.300 -0.053 0.000 1.444 296 I CB -0.949 37.035 38.000 -0.027 0.000 1.098 296 I HN 0.300 nan 8.210 nan 0.000 0.428 297 D N 1.423 121.797 120.400 -0.044 0.000 2.347 297 D HA -0.081 4.559 4.640 -0.000 0.000 0.215 297 D C 1.791 178.052 176.300 -0.066 0.000 0.976 297 D CA 0.581 54.567 54.000 -0.023 0.000 0.884 297 D CB -0.119 40.705 40.800 0.040 0.000 0.915 297 D HN 0.291 nan 8.370 nan 0.000 0.526 298 V N 0.230 120.051 119.914 -0.156 0.000 2.575 298 V HA 0.009 4.129 4.120 -0.000 0.000 0.242 298 V C 2.398 178.433 176.094 -0.099 0.000 1.045 298 V CA 0.699 62.896 62.300 -0.172 0.000 1.065 298 V CB -0.299 31.332 31.823 -0.321 0.000 0.717 298 V HN 0.252 nan 8.190 nan 0.000 0.467 299 L N 0.167 121.312 121.223 -0.130 0.000 2.291 299 L HA -0.071 4.268 4.340 -0.000 0.000 0.214 299 L C 2.035 178.847 176.870 -0.097 0.000 1.120 299 L CA 1.249 55.988 54.840 -0.169 0.000 0.799 299 L CB -0.516 41.416 42.059 -0.211 0.000 0.925 299 L HN 0.380 nan 8.230 nan 0.000 0.446 300 N N -0.096 118.566 118.700 -0.064 0.000 2.395 300 N HA -0.044 4.696 4.740 -0.000 0.000 0.175 300 N C 1.852 177.351 175.510 -0.018 0.000 1.029 300 N CA 0.881 53.910 53.050 -0.035 0.000 0.897 300 N CB 0.092 38.563 38.487 -0.025 0.000 0.991 300 N HN 0.190 nan 8.380 nan 0.000 0.441 301 G N -0.526 108.264 108.800 -0.016 0.000 2.464 301 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 301 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 301 G C 1.415 176.323 174.900 0.013 0.000 1.138 301 G CA 0.530 45.631 45.100 0.001 0.000 0.793 301 G HN 0.251 nan 8.290 nan 0.000 0.539 302 V N -0.027 119.897 119.914 0.016 0.000 2.500 302 V HA 0.108 4.228 4.120 -0.000 0.000 0.243 302 V C 2.634 178.749 176.094 0.035 0.000 1.039 302 V CA 0.911 63.239 62.300 0.048 0.000 1.053 302 V CB -0.040 31.851 31.823 0.112 0.000 0.695 302 V HN 0.198 nan 8.190 nan 0.000 0.463 303 L N 0.840 122.066 121.223 0.005 0.000 2.093 303 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 303 L C 2.724 179.601 176.870 0.011 0.000 1.085 303 L CA 2.078 56.920 54.840 0.004 0.000 0.755 303 L CB -1.416 40.632 42.059 -0.020 0.000 0.904 303 L HN 0.367 nan 8.230 nan 0.000 0.435 304 A N 0.858 123.682 122.820 0.007 0.000 1.869 304 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 304 A C 0.114 177.706 177.584 0.012 0.000 1.203 304 A CA 2.480 54.522 52.037 0.008 0.000 0.638 304 A CB -2.136 16.868 19.000 0.006 0.000 0.831 304 A HN 0.400 nan 8.150 nan 0.000 0.450 305 P HA -0.150 nan 4.420 nan 0.000 0.215 305 P C 1.847 179.162 177.300 0.025 0.000 1.157 305 P CA 1.537 64.648 63.100 0.018 0.000 0.863 305 P CB -0.274 31.438 31.700 0.020 0.000 0.787 306 I N -0.970 119.619 120.570 0.032 0.000 2.394 306 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 306 I C 2.647 178.788 176.117 0.039 0.000 1.136 306 I CA 1.159 62.483 61.300 0.041 0.000 1.425 306 I CB -0.211 37.817 38.000 0.046 0.000 1.079 306 I HN -0.225 nan 8.210 nan 0.000 0.425 307 R N 0.113 120.630 120.500 0.028 0.000 2.148 307 R HA -0.100 4.240 4.340 -0.000 0.000 0.227 307 R C 1.973 178.287 176.300 0.023 0.000 1.103 307 R CA 1.873 57.987 56.100 0.024 0.000 0.983 307 R CB -0.127 30.182 30.300 0.014 0.000 0.874 307 R HN 0.417 nan 8.270 nan 0.000 0.451 308 T N -0.010 114.556 114.554 0.019 0.000 3.014 308 T HA 0.034 4.384 4.350 -0.000 0.000 0.263 308 T C 1.614 176.319 174.700 0.009 0.000 1.078 308 T CA 0.627 62.732 62.100 0.008 0.000 1.135 308 T CB 0.057 68.925 68.868 0.001 0.000 0.895 308 T HN 0.294 nan 8.240 nan 0.000 0.480 309 R N 1.008 121.529 120.500 0.034 0.000 2.075 309 R HA 0.129 4.469 4.340 -0.000 0.000 0.226 309 R C 2.648 179.026 176.300 0.129 0.000 1.114 309 R CA 0.723 56.860 56.100 0.062 0.000 0.972 309 R CB -0.254 30.118 30.300 0.119 0.000 0.869 309 R HN 0.263 nan 8.270 nan 0.000 0.437 310 R N 1.370 121.944 120.500 0.125 0.000 2.105 310 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 310 R C 2.059 178.416 176.300 0.095 0.000 1.135 310 R CA 1.655 57.835 56.100 0.132 0.000 0.967 310 R CB -0.245 30.099 30.300 0.073 0.000 0.861 310 R HN 0.210 nan 8.270 nan 0.000 0.442 311 A N 0.781 123.627 122.820 0.044 0.000 1.969 311 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 311 A C 1.777 179.352 177.584 -0.015 0.000 1.169 311 A CA 1.519 53.564 52.037 0.014 0.000 0.635 311 A CB -0.250 18.751 19.000 0.001 0.000 0.810 311 A HN 0.559 nan 8.150 nan 0.000 0.445 312 E N -1.925 118.241 120.200 -0.056 0.000 2.216 312 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 312 E C 1.505 177.965 176.600 -0.233 0.000 0.988 312 E CA 0.926 57.225 56.400 -0.168 0.000 0.834 312 E CB -0.153 29.391 29.700 -0.261 0.000 0.772 312 E HN 0.778 nan 8.360 nan 0.000 0.479 313 Y N 1.039 121.327 120.300 -0.020 0.000 2.301 313 Y HA -0.002 4.548 4.550 -0.000 0.000 0.295 313 Y C 2.035 177.929 175.900 -0.010 0.000 1.119 313 Y CA 0.732 58.821 58.100 -0.018 0.000 1.162 313 Y CB 0.081 38.526 38.460 -0.025 0.000 1.046 313 Y HN -0.033 nan 8.280 nan 0.000 0.538 314 E N 0.082 120.366 120.200 0.141 0.000 2.118 314 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 314 E C 2.170 178.798 176.600 0.048 0.000 0.992 314 E CA 1.375 57.822 56.400 0.079 0.000 0.804 314 E CB -0.110 29.621 29.700 0.052 0.000 0.741 314 E HN 0.304 nan 8.360 nan 0.000 0.458 315 R N 0.677 121.192 120.500 0.024 0.000 2.189 315 R HA -0.084 4.256 4.340 -0.000 0.000 0.218 315 R C 0.283 176.585 176.300 0.003 0.000 1.074 315 R CA 1.046 57.147 56.100 0.002 0.000 0.991 315 R CB 0.370 30.658 30.300 -0.020 0.000 0.883 315 R HN -0.096 nan 8.270 nan 0.000 0.457 316 D N 0.715 121.122 120.400 0.012 0.000 2.483 316 D HA 0.150 4.790 4.640 -0.000 0.000 0.281 316 D C -1.745 174.609 176.300 0.090 0.000 1.174 316 D CA -2.553 51.461 54.000 0.022 0.000 0.938 316 D CB 1.496 42.273 40.800 -0.039 0.000 1.002 316 D HN 0.073 nan 8.370 nan 0.000 0.501 317 P HA -0.142 nan 4.420 nan 0.000 0.215 317 P C 0.795 178.144 177.300 0.082 0.000 1.157 317 P CA 0.938 64.083 63.100 0.074 0.000 0.868 317 P CB 0.516 32.243 31.700 0.045 0.000 0.788 318 D N 0.133 120.572 120.400 0.066 0.000 2.271 318 D HA -0.129 4.511 4.640 -0.000 0.000 0.207 318 D C 1.994 178.350 176.300 0.093 0.000 0.983 318 D CA 1.405 55.443 54.000 0.063 0.000 0.878 318 D CB -0.351 40.477 40.800 0.046 0.000 0.920 318 D HN 0.226 nan 8.370 nan 0.000 0.479 319 A N 0.723 123.627 122.820 0.140 0.000 1.929 319 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 319 A C 2.393 180.094 177.584 0.195 0.000 1.176 319 A CA 0.899 53.063 52.037 0.211 0.000 0.628 319 A CB -0.639 18.573 19.000 0.352 0.000 0.816 319 A HN 0.197 nan 8.150 nan 0.000 0.444 320 V N -0.341 119.661 119.914 0.147 0.000 2.358 320 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 320 V C 2.300 178.464 176.094 0.117 0.000 1.047 320 V CA 2.180 64.529 62.300 0.082 0.000 1.035 320 V CB -0.344 31.495 31.823 0.027 0.000 0.658 320 V HN 0.523 nan 8.190 nan 0.000 0.452 321 L N 0.645 121.915 121.223 0.079 0.000 1.989 321 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 321 L C 2.606 179.505 176.870 0.049 0.000 1.071 321 L CA 2.366 57.234 54.840 0.046 0.000 0.749 321 L CB -0.876 41.205 42.059 0.035 0.000 0.890 321 L HN 0.246 nan 8.230 nan 0.000 0.431 322 R N -1.460 119.087 120.500 0.079 0.000 2.091 322 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 322 R C 2.366 178.729 176.300 0.105 0.000 1.136 322 R CA 2.063 58.209 56.100 0.077 0.000 0.959 322 R CB -0.645 29.708 30.300 0.089 0.000 0.856 322 R HN 0.508 nan 8.270 nan 0.000 0.437 323 F N 0.749 120.683 119.950 -0.025 0.000 2.091 323 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 323 F C 2.019 177.782 175.800 -0.061 0.000 1.103 323 F CA 1.694 59.664 58.000 -0.050 0.000 1.228 323 F CB -0.073 38.879 39.000 -0.081 0.000 0.984 323 F HN -0.054 nan 8.300 nan 0.000 0.477 324 V N -1.509 118.252 119.914 -0.256 0.000 2.446 324 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 324 V C 2.370 178.341 176.094 -0.206 0.000 1.039 324 V CA 1.760 63.844 62.300 -0.360 0.000 1.045 324 V CB -1.538 30.146 31.823 -0.230 0.000 0.681 324 V HN 0.543 nan 8.190 nan 0.000 0.459 325 T N -0.965 113.526 114.554 -0.104 0.000 2.746 325 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 325 T C 1.782 176.440 174.700 -0.069 0.000 1.039 325 T CA 1.991 64.051 62.100 -0.067 0.000 1.142 325 T CB -0.685 68.166 68.868 -0.028 0.000 0.866 325 T HN 0.650 nan 8.240 nan 0.000 0.444 326 E N 0.887 121.050 120.200 -0.062 0.000 2.158 326 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 326 E C 2.517 179.055 176.600 -0.104 0.000 0.982 326 E CA 0.618 56.987 56.400 -0.052 0.000 0.823 326 E CB -0.425 29.269 29.700 -0.010 0.000 0.766 326 E HN 0.700 nan 8.360 nan 0.000 0.468 327 G N 0.421 109.109 108.800 -0.186 0.000 2.421 327 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 327 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 327 G C 1.599 176.345 174.900 -0.258 0.000 1.143 327 G CA 0.875 45.802 45.100 -0.288 0.000 0.784 327 G HN 0.148 nan 8.290 nan 0.000 0.541 328 T N 1.374 115.815 114.554 -0.187 0.000 2.857 328 T HA 0.096 4.446 4.350 -0.000 0.000 0.266 328 T C 2.779 177.452 174.700 -0.045 0.000 1.048 328 T CA 1.266 63.300 62.100 -0.110 0.000 1.139 328 T CB -0.203 68.616 68.868 -0.081 0.000 0.874 328 T HN 0.330 nan 8.240 nan 0.000 0.455 329 A N 1.346 124.139 122.820 -0.045 0.000 2.015 329 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 329 A C 2.256 179.842 177.584 0.003 0.000 1.163 329 A CA 1.254 53.284 52.037 -0.011 0.000 0.646 329 A CB -0.437 18.556 19.000 -0.013 0.000 0.806 329 A HN 0.377 nan 8.150 nan 0.000 0.448 330 R N -0.527 119.954 120.500 -0.032 0.000 2.062 330 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 330 R C 2.246 178.583 176.300 0.060 0.000 1.128 330 R CA 1.381 57.473 56.100 -0.014 0.000 0.960 330 R CB -0.602 29.638 30.300 -0.100 0.000 0.855 330 R HN 0.434 nan 8.270 nan 0.000 0.432 331 G N 0.344 109.153 108.800 0.014 0.000 2.422 331 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 331 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 331 G C 1.544 176.685 174.900 0.402 0.000 1.140 331 G CA 0.371 45.608 45.100 0.228 0.000 0.775 331 G HN 0.289 nan 8.290 nan 0.000 0.545 332 R N 0.291 120.916 120.500 0.208 0.000 2.090 332 R HA 0.031 4.371 4.340 -0.000 0.000 0.228 332 R C 2.367 178.733 176.300 0.109 0.000 1.110 332 R CA 1.292 57.479 56.100 0.145 0.000 0.973 332 R CB -0.247 30.098 30.300 0.075 0.000 0.869 332 R HN 0.499 nan 8.270 nan 0.000 0.440 333 E N -0.161 120.100 120.200 0.102 0.000 2.118 333 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 333 E C 1.629 178.286 176.600 0.094 0.000 0.992 333 E CA 1.609 58.056 56.400 0.079 0.000 0.804 333 E CB 0.168 29.910 29.700 0.070 0.000 0.741 333 E HN 0.193 nan 8.360 nan 0.000 0.458 334 V N 1.083 121.093 119.914 0.160 0.000 2.283 334 V HA -0.175 3.945 4.120 -0.000 0.000 0.243 334 V C 2.511 178.664 176.094 0.098 0.000 1.039 334 V CA 1.631 64.025 62.300 0.157 0.000 1.016 334 V CB -0.913 31.072 31.823 0.270 0.000 0.650 334 V HN 0.442 nan 8.190 nan 0.000 0.449 335 A N 0.251 123.141 122.820 0.117 0.000 1.948 335 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 335 A C 2.358 179.900 177.584 -0.071 0.000 1.177 335 A CA 2.387 54.380 52.037 -0.073 0.000 0.636 335 A CB -0.768 18.135 19.000 -0.161 0.000 0.815 335 A HN 0.612 nan 8.150 nan 0.000 0.449 336 A N -0.972 121.837 122.820 -0.018 0.000 1.968 336 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 336 A C 2.127 179.693 177.584 -0.029 0.000 1.169 336 A CA 1.391 53.413 52.037 -0.026 0.000 0.638 336 A CB -0.360 18.639 19.000 -0.002 0.000 0.812 336 A HN 0.607 nan 8.150 nan 0.000 0.446 337 Q N -0.420 119.372 119.800 -0.013 0.000 2.046 337 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 337 Q C 2.139 178.116 176.000 -0.038 0.000 0.975 337 Q CA 1.922 57.715 55.803 -0.016 0.000 0.836 337 Q CB -1.133 27.606 28.738 0.002 0.000 0.896 337 Q HN 0.604 nan 8.270 nan 0.000 0.428 338 T N 2.784 117.307 114.554 -0.052 0.000 2.652 338 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 338 T C 1.936 176.576 174.700 -0.100 0.000 1.039 338 T CA 0.893 62.944 62.100 -0.081 0.000 1.153 338 T CB -0.196 68.603 68.868 -0.115 0.000 0.863 338 T HN 0.087 nan 8.240 nan 0.000 0.428 339 L N 1.024 122.180 121.223 -0.110 0.000 2.127 339 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 339 L C 2.917 179.718 176.870 -0.114 0.000 1.089 339 L CA 1.896 56.671 54.840 -0.108 0.000 0.757 339 L CB -1.829 40.170 42.059 -0.101 0.000 0.899 339 L HN 0.414 nan 8.230 nan 0.000 0.434 340 G N -1.185 107.556 108.800 -0.100 0.000 2.442 340 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 340 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 340 G C 1.504 176.341 174.900 -0.104 0.000 1.141 340 G CA 0.183 45.216 45.100 -0.112 0.000 0.763 340 G HN 0.345 nan 8.290 nan 0.000 0.554 341 Q N 0.012 119.773 119.800 -0.065 0.000 2.083 341 Q HA 0.016 4.356 4.340 -0.000 0.000 0.198 341 Q C 3.002 178.996 176.000 -0.010 0.000 0.969 341 Q CA 0.749 56.534 55.803 -0.029 0.000 0.838 341 Q CB -0.546 28.184 28.738 -0.014 0.000 0.900 341 Q HN 0.404 nan 8.270 nan 0.000 0.436 342 V N 1.235 121.130 119.914 -0.031 0.000 2.295 342 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 342 V C 2.419 178.484 176.094 -0.049 0.000 1.049 342 V CA 1.874 64.196 62.300 0.037 0.000 1.024 342 V CB -0.472 31.325 31.823 -0.043 0.000 0.648 342 V HN 0.315 nan 8.190 nan 0.000 0.447 343 R N -0.451 119.945 120.500 -0.173 0.000 2.083 343 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 343 R C 2.537 178.723 176.300 -0.190 0.000 1.137 343 R CA 1.988 57.912 56.100 -0.294 0.000 0.951 343 R CB -0.417 29.488 30.300 -0.659 0.000 0.851 343 R HN 0.419 nan 8.270 nan 0.000 0.434 344 R N 0.466 120.887 120.500 -0.131 0.000 2.075 344 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 344 R C 2.193 178.476 176.300 -0.029 0.000 1.126 344 R CA 1.438 57.518 56.100 -0.032 0.000 0.963 344 R CB -0.218 30.074 30.300 -0.013 0.000 0.858 344 R HN 0.237 nan 8.270 nan 0.000 0.435 345 A N 0.550 123.363 122.820 -0.012 0.000 1.972 345 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 345 A C 2.002 179.519 177.584 -0.111 0.000 1.169 345 A CA 1.390 53.441 52.037 0.022 0.000 0.635 345 A CB -0.318 18.787 19.000 0.176 0.000 0.810 345 A HN 0.365 nan 8.150 nan 0.000 0.446 346 M N -1.159 118.258 119.600 -0.304 0.000 2.618 346 M HA 0.094 4.574 4.480 -0.000 0.000 0.240 346 M C -0.021 176.106 176.300 -0.287 0.000 1.123 346 M CA 0.026 54.946 55.300 -0.633 0.000 1.060 346 M CB 0.274 32.357 32.600 -0.860 0.000 1.535 346 M HN 0.182 nan 8.290 nan 0.000 0.507 347 R N 0.727 121.149 120.500 -0.129 0.000 3.333 347 R HA -0.146 4.194 4.340 -0.000 0.000 0.256 347 R C -1.067 175.220 176.300 -0.021 0.000 1.010 347 R CA 0.271 56.345 56.100 -0.043 0.000 0.680 347 R CB -2.582 27.708 30.300 -0.017 0.000 1.102 347 R HN 0.238 nan 8.270 nan 0.000 0.440 348 L N 0.718 121.937 121.223 -0.005 0.000 2.397 348 L HA 0.261 4.601 4.340 -0.000 0.000 0.271 348 L C 0.869 177.821 176.870 0.136 0.000 1.148 348 L CA -0.406 54.477 54.840 0.073 0.000 0.825 348 L CB 0.030 42.154 42.059 0.109 0.000 1.117 348 L HN 0.167 nan 8.230 nan 0.000 0.456 349 F N 3.597 123.540 119.950 -0.011 0.000 2.604 349 F HA 0.285 4.812 4.527 -0.000 0.000 0.393 349 F C 1.348 177.051 175.800 -0.161 0.000 1.043 349 F CA 1.337 59.303 58.000 -0.056 0.000 1.227 349 F CB 0.196 39.169 39.000 -0.044 0.000 1.016 349 F HN 0.742 nan 8.300 nan 0.000 0.556 350 G N 3.292 111.581 108.800 -0.851 0.000 2.159 350 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 350 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 350 G C 0.060 174.558 174.900 -0.670 0.000 0.977 350 G CA 0.199 44.814 45.100 -0.808 0.000 0.652 350 G HN 0.899 nan 8.290 nan 0.000 0.531 351 H N 0.000 118.971 119.070 -0.165 0.000 2.539 351 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 351 H CA 0.000 55.988 56.048 -0.100 0.000 1.023 351 H CB 0.000 29.719 29.762 -0.071 0.000 1.292 351 H HN 0.000 nan 8.280 nan 0.000 0.496