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 3i5x_1_A DATA FIRST_RESID 88 DATA SEQUENCE SKLIHVPKED NSKEVTLDSL LEEGVLDKEI HKAITRMEFP GLTPVQQKTI DATA SEQUENCE KPILSSEDHD VIARAKTGTG KTFAFLIPIF QHLINTKFDS QYMVKAVIVA DATA SEQUENCE PTRDLALQIE AEVKKIHDMN YGLKKYACVS LVGGTDFRAA MNKMNKLRPN DATA SEQUENCE IVIATPGRLI DVLEKYSNKF FRFVDYKVLD EADRLLEIGF RDDLETISGI DATA SEQUENCE LNEKNSKSAD NIKTLLFSAT LDDKVQKLAN NIMNKKECLF LDTVDKNEPE DATA SEQUENCE AHERIDQSVV ISEKFANSIF AAVEHIKKQI KERDSNYKAI IFAPTVKFTS DATA SEQUENCE FLCSILKNEF KKDLPILEFH GKITQNKRTS LVKRFKKDES GILVCTDVGA DATA SEQUENCE RGMDFPNVHE VLQIGVPSEL ANYIHRIGRT ARSGKEGSSV LFICKDELPF DATA SEQUENCE VRELEDAKNI VIAKQEKYEP SEEIKSEVLE AVTEEPEDIS DIVISLISSY DATA SEQUENCE RSCIKEYRFS ERRILPEIAS TYGVLLNDPQ LKIPVSRRFL DKLGLSRSPI DATA SEQUENCE GKAMFEIRD 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 88 S HA 0.000 nan 4.470 nan 0.000 0.327 88 S C 0.000 174.609 174.600 0.014 0.000 1.055 88 S CA 0.000 58.206 58.200 0.010 0.000 1.107 88 S CB 0.000 63.203 63.200 0.006 0.000 0.593 89 K N 1.469 121.881 120.400 0.019 0.000 2.378 89 K HA 0.368 4.688 4.320 -0.001 0.000 0.288 89 K C -0.811 175.802 176.600 0.022 0.000 1.057 89 K CA -0.622 55.680 56.287 0.025 0.000 0.971 89 K CB 0.260 32.777 32.500 0.028 0.000 0.975 89 K HN 0.600 nan 8.250 nan 0.000 0.475 90 L N 7.242 128.479 121.223 0.024 0.000 2.278 90 L HA 0.333 4.673 4.340 -0.001 0.000 0.287 90 L C -0.789 176.087 176.870 0.011 0.000 1.072 90 L CA 0.026 54.870 54.840 0.005 0.000 0.819 90 L CB 0.659 42.724 42.059 0.010 0.000 1.176 90 L HN 0.544 nan 8.230 nan 0.000 0.435 91 I N 5.286 125.852 120.570 -0.007 0.000 2.312 91 I HA 0.238 4.408 4.170 -0.001 0.000 0.290 91 I C -0.142 175.971 176.117 -0.007 0.000 1.008 91 I CA -0.614 60.699 61.300 0.022 0.000 1.226 91 I CB 0.505 38.526 38.000 0.036 0.000 1.371 91 I HN 0.466 nan 8.210 nan 0.000 0.468 92 H N 5.973 125.056 119.070 0.021 0.000 2.742 92 H HA 0.257 4.813 4.556 -0.001 0.000 0.302 92 H C -0.602 174.715 175.328 -0.018 0.000 1.069 92 H CA -0.090 55.944 56.048 -0.024 0.000 1.446 92 H CB 1.803 31.509 29.762 -0.093 0.000 1.462 92 H HN 0.242 nan 8.280 nan 0.000 0.499 93 V N 7.964 127.930 119.914 0.088 0.000 2.266 93 V HA 0.150 4.269 4.120 -0.001 0.000 0.271 93 V C -1.932 174.187 176.094 0.042 0.000 1.032 93 V CA -1.475 60.861 62.300 0.060 0.000 0.806 93 V CB 0.956 32.808 31.823 0.048 0.000 1.052 93 V HN 0.636 nan 8.190 nan 0.000 0.449 94 P HA 0.158 nan 4.420 nan 0.000 0.274 94 P C -0.297 176.998 177.300 -0.007 0.000 1.256 94 P CA -0.589 62.503 63.100 -0.013 0.000 0.795 94 P CB 1.135 32.809 31.700 -0.043 0.000 1.038 95 K N 0.863 121.252 120.400 -0.017 0.000 2.436 95 K HA 0.038 4.357 4.320 -0.001 0.000 0.275 95 K C 0.327 176.920 176.600 -0.012 0.000 0.999 95 K CA 0.141 56.422 56.287 -0.011 0.000 0.980 95 K CB 0.197 32.686 32.500 -0.018 0.000 0.919 95 K HN 0.562 nan 8.250 nan 0.000 0.484 96 E N 1.605 121.802 120.200 -0.005 0.000 2.393 96 E HA 0.267 4.616 4.350 -0.001 0.000 0.273 96 E C -0.055 176.544 176.600 -0.003 0.000 0.918 96 E CA -0.527 55.870 56.400 -0.005 0.000 0.773 96 E CB 1.413 31.113 29.700 0.000 0.000 1.275 96 E HN 0.581 nan 8.360 nan 0.000 0.451 97 D N 1.706 122.104 120.400 -0.004 0.000 2.089 97 D HA 0.001 4.641 4.640 -0.001 0.000 0.246 97 D C 1.062 177.363 176.300 0.001 0.000 1.015 97 D CA 0.892 54.891 54.000 -0.003 0.000 0.917 97 D CB -1.085 39.712 40.800 -0.004 0.000 1.015 97 D HN 0.721 nan 8.370 nan 0.000 0.425 98 N N 0.284 118.985 118.700 0.002 0.000 2.739 98 N HA 0.481 5.221 4.740 -0.001 0.000 0.266 98 N C -0.221 175.293 175.510 0.007 0.000 1.168 98 N CA 0.414 53.466 53.050 0.004 0.000 1.055 98 N CB -0.089 38.400 38.487 0.004 0.000 1.393 98 N HN 0.744 nan 8.380 nan 0.000 0.514 99 S N -1.130 114.575 115.700 0.009 0.000 2.532 99 S HA 0.714 5.184 4.470 -0.001 0.000 0.299 99 S C 0.264 174.873 174.600 0.014 0.000 1.105 99 S CA -0.391 57.816 58.200 0.012 0.000 1.018 99 S CB 0.866 64.073 63.200 0.013 0.000 1.021 99 S HN 1.022 nan 8.310 nan 0.000 0.483 100 K N 1.918 122.328 120.400 0.015 0.000 2.513 100 K HA 0.009 4.329 4.320 -0.001 0.000 0.275 100 K C 0.184 176.796 176.600 0.019 0.000 1.025 100 K CA 0.693 56.990 56.287 0.017 0.000 1.125 100 K CB -0.584 31.927 32.500 0.018 0.000 0.843 100 K HN 0.867 nan 8.250 nan 0.000 0.486 101 E N 1.528 121.739 120.200 0.019 0.000 2.384 101 E HA 0.239 4.588 4.350 -0.001 0.000 0.266 101 E C -0.778 175.837 176.600 0.025 0.000 1.012 101 E CA -0.372 56.041 56.400 0.021 0.000 0.901 101 E CB 0.777 30.489 29.700 0.020 0.000 0.967 101 E HN 0.399 nan 8.360 nan 0.000 0.435 102 V N 4.318 124.249 119.914 0.028 0.000 2.439 102 V HA 0.306 4.426 4.120 -0.001 0.000 0.282 102 V C 0.382 176.496 176.094 0.034 0.000 1.039 102 V CA -0.333 61.986 62.300 0.033 0.000 0.913 102 V CB 1.418 33.263 31.823 0.037 0.000 0.983 102 V HN 0.889 nan 8.190 nan 0.000 0.460 103 T N 1.580 116.157 114.554 0.039 0.000 2.907 103 T HA 0.588 4.937 4.350 -0.001 0.000 0.290 103 T C 0.891 175.626 174.700 0.057 0.000 1.066 103 T CA -0.778 61.347 62.100 0.042 0.000 1.012 103 T CB 1.446 70.339 68.868 0.042 0.000 1.184 103 T HN 0.208 nan 8.240 nan 0.000 0.522 104 L N 0.344 121.600 121.223 0.055 0.000 2.042 104 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 104 L C 2.275 179.287 176.870 0.236 0.000 1.076 104 L CA 1.568 56.465 54.840 0.096 0.000 0.749 104 L CB -0.567 41.459 42.059 -0.054 0.000 0.893 104 L HN 0.702 nan 8.230 nan 0.000 0.432 105 D N -0.354 120.168 120.400 0.203 0.000 2.084 105 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 105 D C 2.413 178.751 176.300 0.062 0.000 0.990 105 D CA 1.830 55.921 54.000 0.151 0.000 0.826 105 D CB -0.238 40.629 40.800 0.111 0.000 0.971 105 D HN 0.356 nan 8.370 nan 0.000 0.453 106 S N 0.368 116.102 115.700 0.057 0.000 2.382 106 S HA -0.095 4.375 4.470 -0.001 0.000 0.228 106 S C 2.283 176.904 174.600 0.037 0.000 1.027 106 S CA 0.588 58.810 58.200 0.036 0.000 0.991 106 S CB -0.694 62.527 63.200 0.035 0.000 0.823 106 S HN 0.228 nan 8.310 nan 0.000 0.469 107 L N 0.199 121.454 121.223 0.053 0.000 2.093 107 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 107 L C 2.623 179.517 176.870 0.040 0.000 1.085 107 L CA 0.906 55.778 54.840 0.052 0.000 0.755 107 L CB -0.582 41.515 42.059 0.064 0.000 0.904 107 L HN 0.312 nan 8.230 nan 0.000 0.435 108 L N 0.345 121.590 121.223 0.037 0.000 1.994 108 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 108 L C 2.438 179.283 176.870 -0.042 0.000 1.071 108 L CA 1.846 56.667 54.840 -0.032 0.000 0.745 108 L CB -0.489 41.462 42.059 -0.180 0.000 0.892 108 L HN 0.149 nan 8.230 nan 0.000 0.431 109 E N -0.145 120.035 120.200 -0.033 0.000 2.160 109 E HA -0.275 4.075 4.350 -0.001 0.000 0.195 109 E C 2.068 178.664 176.600 -0.008 0.000 0.991 109 E CA 1.552 57.937 56.400 -0.024 0.000 0.810 109 E CB -0.194 29.498 29.700 -0.013 0.000 0.742 109 E HN 0.642 nan 8.360 nan 0.000 0.466 110 E N -1.513 118.690 120.200 0.005 0.000 2.489 110 E HA 0.017 4.366 4.350 -0.001 0.000 0.193 110 E C 0.676 177.285 176.600 0.015 0.000 1.057 110 E CA 0.536 56.944 56.400 0.013 0.000 0.866 110 E CB 0.032 29.745 29.700 0.022 0.000 0.916 110 E HN 0.415 nan 8.360 nan 0.000 0.500 111 G N 0.327 109.133 108.800 0.010 0.000 2.179 111 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 111 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 111 G C 0.980 175.895 174.900 0.025 0.000 0.977 111 G CA 0.505 45.614 45.100 0.013 0.000 0.641 111 G HN 0.248 nan 8.290 nan 0.000 0.533 112 V N 0.370 120.304 119.914 0.033 0.000 2.323 112 V HA 0.183 4.302 4.120 -0.001 0.000 0.244 112 V C 1.709 177.831 176.094 0.047 0.000 1.041 112 V CA 1.800 64.127 62.300 0.046 0.000 1.025 112 V CB -0.204 31.650 31.823 0.053 0.000 0.656 112 V HN 0.405 nan 8.190 nan 0.000 0.451 113 L N 0.512 121.761 121.223 0.044 0.000 2.322 113 L HA 0.421 4.761 4.340 -0.001 0.000 0.279 113 L C -0.325 176.564 176.870 0.032 0.000 1.036 113 L CA -0.475 54.394 54.840 0.048 0.000 0.807 113 L CB 1.681 43.782 42.059 0.070 0.000 1.226 113 L HN 0.177 nan 8.230 nan 0.000 0.433 114 D N 1.190 121.609 120.400 0.032 0.000 2.344 114 D HA 0.240 4.880 4.640 -0.001 0.000 0.244 114 D C 1.089 177.407 176.300 0.029 0.000 1.134 114 D CA 0.290 54.302 54.000 0.021 0.000 0.930 114 D CB 1.374 42.188 40.800 0.023 0.000 1.175 114 D HN 0.521 nan 8.370 nan 0.000 0.437 115 K N 1.474 121.878 120.400 0.006 0.000 2.103 115 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 115 K C 1.669 178.303 176.600 0.055 0.000 1.048 115 K CA 1.643 57.933 56.287 0.004 0.000 0.930 115 K CB -0.759 31.730 32.500 -0.019 0.000 0.716 115 K HN 0.572 nan 8.250 nan 0.000 0.444 116 E N -0.186 120.041 120.200 0.046 0.000 2.106 116 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 116 E C 1.994 178.604 176.600 0.016 0.000 0.984 116 E CA 1.131 57.557 56.400 0.043 0.000 0.806 116 E CB -0.253 29.491 29.700 0.075 0.000 0.750 116 E HN 0.552 nan 8.360 nan 0.000 0.458 117 I N 0.935 121.514 120.570 0.016 0.000 2.500 117 I HA -0.173 3.996 4.170 -0.001 0.000 0.252 117 I C 2.380 178.469 176.117 -0.047 0.000 1.142 117 I CA 1.070 62.339 61.300 -0.051 0.000 1.451 117 I CB -0.297 37.687 38.000 -0.027 0.000 1.093 117 I HN 0.126 nan 8.210 nan 0.000 0.430 118 H N 1.304 120.331 119.070 -0.071 0.000 2.319 118 H HA -0.252 4.304 4.556 -0.001 0.000 0.299 118 H C 2.171 177.443 175.328 -0.092 0.000 1.092 118 H CA 2.271 58.277 56.048 -0.070 0.000 1.302 118 H CB 0.026 29.762 29.762 -0.044 0.000 1.373 118 H HN 0.338 nan 8.280 nan 0.000 0.497 119 K N 0.209 120.632 120.400 0.038 0.000 2.026 119 K HA -0.108 4.212 4.320 -0.001 0.000 0.208 119 K C 2.445 178.951 176.600 -0.156 0.000 1.048 119 K CA 1.262 57.527 56.287 -0.036 0.000 0.929 119 K CB -0.191 32.314 32.500 0.007 0.000 0.713 119 K HN 0.283 nan 8.250 nan 0.000 0.439 120 A N 1.356 124.076 122.820 -0.167 0.000 1.883 120 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 120 A C 2.010 179.416 177.584 -0.297 0.000 1.186 120 A CA 1.612 53.516 52.037 -0.223 0.000 0.624 120 A CB -0.538 18.310 19.000 -0.253 0.000 0.822 120 A HN 0.305 nan 8.150 nan 0.000 0.444 121 I N -0.080 120.295 120.570 -0.325 0.000 2.353 121 I HA -0.124 4.046 4.170 -0.001 0.000 0.248 121 I C 2.455 178.353 176.117 -0.365 0.000 1.119 121 I CA 1.755 62.831 61.300 -0.372 0.000 1.417 121 I CB -2.134 35.676 38.000 -0.316 0.000 1.078 121 I HN 0.225 nan 8.210 nan 0.000 0.421 122 T N 1.111 115.442 114.554 -0.370 0.000 2.720 122 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 122 T C 2.011 176.536 174.700 -0.291 0.000 1.037 122 T CA 1.363 63.256 62.100 -0.345 0.000 1.144 122 T CB -0.275 68.352 68.868 -0.402 0.000 0.864 122 T HN 0.279 nan 8.240 nan 0.000 0.444 123 R N 0.395 120.731 120.500 -0.273 0.000 2.285 123 R HA 0.150 4.489 4.340 -0.001 0.000 0.213 123 R C 2.185 178.301 176.300 -0.308 0.000 1.068 123 R CA 0.744 56.698 56.100 -0.244 0.000 1.004 123 R CB -0.267 29.911 30.300 -0.204 0.000 0.873 123 R HN 0.451 nan 8.270 nan 0.000 0.467 124 M N 0.198 119.529 119.600 -0.449 0.000 2.562 124 M HA -0.030 4.449 4.480 -0.001 0.000 0.257 124 M C -0.196 175.670 176.300 -0.725 0.000 1.099 124 M CA 0.891 55.789 55.300 -0.669 0.000 1.099 124 M CB 0.145 32.103 32.600 -1.069 0.000 1.427 124 M HN 0.065 nan 8.290 nan 0.000 0.489 125 E N 0.330 120.237 120.200 -0.489 0.000 2.297 125 E HA -0.200 4.150 4.350 -0.001 0.000 0.228 125 E C -0.974 175.497 176.600 -0.216 0.000 1.213 125 E CA 0.011 56.238 56.400 -0.288 0.000 0.712 125 E CB -1.886 27.697 29.700 -0.195 0.000 1.202 125 E HN 0.282 nan 8.360 nan 0.000 0.376 126 F N -0.280 119.623 119.950 -0.079 0.000 2.429 126 F HA 0.159 4.685 4.527 -0.001 0.000 0.348 126 F C -0.413 175.360 175.800 -0.046 0.000 1.109 126 F CA -2.065 55.903 58.000 -0.054 0.000 1.232 126 F CB -0.241 38.723 39.000 -0.059 0.000 1.157 126 F HN -0.101 nan 8.300 nan 0.000 0.564 127 P HA 0.024 nan 4.420 nan 0.000 0.215 127 P C 0.442 177.783 177.300 0.068 0.000 1.157 127 P CA 1.389 64.540 63.100 0.084 0.000 0.874 127 P CB 0.125 31.864 31.700 0.066 0.000 0.790 128 G N -2.556 106.289 108.800 0.076 0.000 2.706 128 G HA2 0.541 4.501 3.960 -0.001 0.000 0.307 128 G HA3 0.541 4.501 3.960 -0.001 0.000 0.307 128 G C -1.693 173.233 174.900 0.043 0.000 1.307 128 G CA -0.771 44.360 45.100 0.052 0.000 0.790 128 G HN 0.016 nan 8.290 nan 0.000 0.503 129 L N 1.558 122.795 121.223 0.022 0.000 2.371 129 L HA 0.396 4.736 4.340 -0.001 0.000 0.272 129 L C 1.452 178.313 176.870 -0.015 0.000 1.124 129 L CA -0.658 54.181 54.840 -0.001 0.000 0.816 129 L CB 1.427 43.494 42.059 0.013 0.000 1.129 129 L HN 0.784 nan 8.230 nan 0.000 0.448 130 T N -0.504 114.025 114.554 -0.043 0.000 2.860 130 T HA 0.148 4.498 4.350 -0.001 0.000 0.299 130 T C -1.821 172.881 174.700 0.003 0.000 1.045 130 T CA -1.436 60.646 62.100 -0.030 0.000 1.071 130 T CB 1.010 69.847 68.868 -0.051 0.000 0.985 130 T HN 0.360 nan 8.240 nan 0.000 0.537 131 P HA -0.134 nan 4.420 nan 0.000 0.216 131 P C 1.769 179.090 177.300 0.036 0.000 1.157 131 P CA 0.573 63.685 63.100 0.021 0.000 0.880 131 P CB -0.219 31.491 31.700 0.016 0.000 0.791 132 V N -0.589 119.353 119.914 0.048 0.000 2.407 132 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 132 V C 2.225 178.378 176.094 0.098 0.000 1.055 132 V CA 1.971 64.320 62.300 0.081 0.000 1.049 132 V CB -0.992 30.903 31.823 0.120 0.000 0.662 132 V HN 0.113 nan 8.190 nan 0.000 0.455 133 Q N -0.815 119.028 119.800 0.072 0.000 2.079 133 Q HA -0.241 4.099 4.340 -0.001 0.000 0.200 133 Q C 2.312 178.350 176.000 0.062 0.000 0.974 133 Q CA 2.011 57.855 55.803 0.069 0.000 0.840 133 Q CB -0.217 28.541 28.738 0.033 0.000 0.898 133 Q HN 0.693 nan 8.270 nan 0.000 0.430 134 Q N 0.495 120.323 119.800 0.046 0.000 2.181 134 Q HA -0.190 4.150 4.340 -0.001 0.000 0.205 134 Q C 1.858 177.889 176.000 0.051 0.000 0.980 134 Q CA 1.157 56.986 55.803 0.043 0.000 0.862 134 Q CB -0.057 28.701 28.738 0.033 0.000 0.905 134 Q HN 0.180 nan 8.270 nan 0.000 0.429 135 K N -0.007 120.426 120.400 0.054 0.000 2.262 135 K HA -0.057 4.263 4.320 -0.001 0.000 0.200 135 K C 1.905 178.541 176.600 0.060 0.000 1.049 135 K CA 1.453 57.771 56.287 0.051 0.000 0.979 135 K CB 0.335 32.861 32.500 0.044 0.000 0.773 135 K HN 0.240 nan 8.250 nan 0.000 0.474 136 T N -2.373 112.231 114.554 0.084 0.000 2.990 136 T HA 0.161 4.511 4.350 -0.001 0.000 0.249 136 T C 1.818 176.590 174.700 0.121 0.000 1.039 136 T CA -0.120 62.042 62.100 0.104 0.000 1.036 136 T CB -0.107 68.867 68.868 0.176 0.000 0.994 136 T HN 0.038 nan 8.240 nan 0.000 0.489 137 I N 1.541 122.176 120.570 0.109 0.000 2.142 137 I HA -0.117 4.052 4.170 -0.001 0.000 0.240 137 I C 2.816 178.992 176.117 0.098 0.000 1.078 137 I CA 1.609 62.968 61.300 0.100 0.000 1.343 137 I CB -0.255 37.792 38.000 0.078 0.000 1.046 137 I HN 0.222 nan 8.210 nan 0.000 0.405 138 K N 0.792 121.246 120.400 0.090 0.000 2.025 138 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 138 K C -0.547 176.125 176.600 0.121 0.000 1.049 138 K CA 1.457 57.800 56.287 0.093 0.000 0.933 138 K CB -0.831 31.715 32.500 0.078 0.000 0.714 138 K HN 0.132 nan 8.250 nan 0.000 0.438 139 P HA -0.141 nan 4.420 nan 0.000 0.215 139 P C 1.158 178.606 177.300 0.247 0.000 1.153 139 P CA 1.275 64.482 63.100 0.179 0.000 0.853 139 P CB 0.016 31.773 31.700 0.095 0.000 0.788 140 I N -1.528 119.153 120.570 0.185 0.000 2.264 140 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 140 I C 2.029 178.304 176.117 0.263 0.000 1.111 140 I CA 1.406 62.839 61.300 0.222 0.000 1.382 140 I CB -0.445 37.642 38.000 0.144 0.000 1.060 140 I HN -0.089 nan 8.210 nan 0.000 0.418 141 L N 0.123 121.462 121.223 0.193 0.000 2.509 141 L HA 0.042 4.382 4.340 -0.001 0.000 0.222 141 L C 1.400 178.368 176.870 0.163 0.000 1.123 141 L CA -0.223 54.729 54.840 0.187 0.000 0.856 141 L CB -0.260 41.880 42.059 0.136 0.000 0.985 141 L HN 0.251 nan 8.230 nan 0.000 0.456 142 S N -0.668 115.123 115.700 0.150 0.000 2.563 142 S HA -0.050 4.420 4.470 -0.001 0.000 0.284 142 S C 1.338 175.939 174.600 0.003 0.000 1.331 142 S CA -0.011 58.234 58.200 0.074 0.000 1.047 142 S CB 1.064 64.310 63.200 0.077 0.000 0.859 142 S HN 0.324 nan 8.310 nan 0.000 0.514 143 S N 0.476 116.167 115.700 -0.015 0.000 2.607 143 S HA 0.046 4.516 4.470 -0.001 0.000 0.224 143 S C 0.295 174.826 174.600 -0.115 0.000 0.969 143 S CA -0.280 57.899 58.200 -0.036 0.000 0.927 143 S CB -0.648 62.548 63.200 -0.006 0.000 0.772 143 S HN 0.827 nan 8.310 nan 0.000 0.533 144 E N 1.605 121.672 120.200 -0.222 0.000 2.398 144 E HA 0.072 4.422 4.350 -0.001 0.000 0.263 144 E C -0.919 175.436 176.600 -0.409 0.000 1.046 144 E CA -0.095 56.107 56.400 -0.330 0.000 0.908 144 E CB 0.289 29.723 29.700 -0.443 0.000 0.963 144 E HN 0.176 nan 8.360 nan 0.000 0.431 145 D N 2.116 122.380 120.400 -0.226 0.000 2.619 145 D HA 0.067 4.707 4.640 -0.001 0.000 0.224 145 D C -1.098 175.180 176.300 -0.037 0.000 1.133 145 D CA -0.046 53.881 54.000 -0.122 0.000 1.017 145 D CB -0.332 40.432 40.800 -0.060 0.000 1.077 145 D HN 0.331 nan 8.370 nan 0.000 0.503 146 H N -1.155 117.908 119.070 -0.012 0.000 2.895 146 H HA 0.566 5.122 4.556 -0.001 0.000 0.373 146 H C -0.786 174.535 175.328 -0.012 0.000 1.174 146 H CA -1.214 54.828 56.048 -0.010 0.000 1.144 146 H CB 0.688 30.451 29.762 0.002 0.000 1.793 146 H HN -0.158 nan 8.280 nan 0.000 0.551 147 D N 0.523 120.995 120.400 0.121 0.000 2.388 147 D HA 0.473 5.113 4.640 -0.001 0.000 0.254 147 D C -0.221 175.994 176.300 -0.141 0.000 1.111 147 D CA -0.447 53.559 54.000 0.010 0.000 0.993 147 D CB 2.350 43.136 40.800 -0.023 0.000 1.118 147 D HN 0.283 nan 8.370 nan 0.000 0.502 148 V N 1.390 121.219 119.914 -0.141 0.000 2.709 148 V HA 0.442 4.561 4.120 -0.001 0.000 0.308 148 V C -0.120 175.801 176.094 -0.288 0.000 1.062 148 V CA -0.696 61.464 62.300 -0.234 0.000 0.901 148 V CB 1.973 33.691 31.823 -0.174 0.000 1.003 148 V HN 0.346 nan 8.190 nan 0.000 0.425 149 I N 3.358 123.676 120.570 -0.420 0.000 2.465 149 I HA 0.832 5.002 4.170 -0.001 0.000 0.291 149 I C -0.014 175.698 176.117 -0.674 0.000 1.014 149 I CA -0.614 60.310 61.300 -0.626 0.000 1.093 149 I CB 2.067 39.523 38.000 -0.907 0.000 1.267 149 I HN 0.709 nan 8.210 nan 0.000 0.431 150 A N 6.270 128.652 122.820 -0.730 0.000 2.374 150 A HA 0.775 5.094 4.320 -0.001 0.000 0.305 150 A C -0.826 176.568 177.584 -0.317 0.000 1.053 150 A CA -0.642 51.055 52.037 -0.566 0.000 0.726 150 A CB 1.564 20.001 19.000 -0.939 0.000 1.229 150 A HN 0.785 nan 8.150 nan 0.000 0.431 151 R N 1.608 122.092 120.500 -0.027 0.000 2.494 151 R HA 0.775 5.115 4.340 -0.001 0.000 0.305 151 R C -0.940 175.404 176.300 0.073 0.000 0.959 151 R CA -0.121 56.025 56.100 0.077 0.000 0.864 151 R CB 1.628 32.057 30.300 0.216 0.000 1.159 151 R HN 1.274 nan 8.270 nan 0.000 0.446 152 A N 4.012 126.880 122.820 0.080 0.000 2.555 152 A HA 0.332 4.652 4.320 -0.001 0.000 0.297 152 A C -1.249 176.375 177.584 0.067 0.000 1.060 152 A CA -0.970 51.110 52.037 0.072 0.000 0.710 152 A CB 1.311 20.370 19.000 0.099 0.000 1.282 152 A HN 0.722 nan 8.150 nan 0.000 0.399 153 K N 1.174 121.595 120.400 0.035 0.000 2.336 153 K HA 0.299 4.619 4.320 -0.001 0.000 0.262 153 K C 0.660 177.312 176.600 0.087 0.000 0.992 153 K CA 0.562 56.868 56.287 0.032 0.000 0.927 153 K CB 0.240 32.721 32.500 -0.033 0.000 0.956 153 K HN 0.898 nan 8.250 nan 0.000 0.495 154 T N -1.394 113.209 114.554 0.082 0.000 2.933 154 T HA 0.164 4.514 4.350 -0.001 0.000 0.306 154 T C 1.115 175.877 174.700 0.103 0.000 1.045 154 T CA 0.107 62.255 62.100 0.080 0.000 1.143 154 T CB 0.401 69.293 68.868 0.040 0.000 1.003 154 T HN 0.856 nan 8.240 nan 0.000 0.540 155 G N 2.345 111.173 108.800 0.045 0.000 2.143 155 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 155 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 155 G C 0.514 175.415 174.900 0.001 0.000 0.991 155 G CA 0.623 45.722 45.100 -0.001 0.000 0.689 155 G HN 1.783 nan 8.290 nan 0.000 0.522 156 T N -2.868 111.701 114.554 0.025 0.000 3.215 156 T HA 0.526 4.875 4.350 -0.001 0.000 0.271 156 T C 1.679 176.363 174.700 -0.027 0.000 1.012 156 T CA 1.034 63.144 62.100 0.017 0.000 0.899 156 T CB 0.559 69.463 68.868 0.060 0.000 1.089 156 T HN 2.135 nan 8.240 nan 0.000 0.552 157 G N 1.936 110.693 108.800 -0.071 0.000 2.165 157 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.226 157 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.226 157 G C 0.681 175.513 174.900 -0.113 0.000 1.035 157 G CA 0.202 45.228 45.100 -0.123 0.000 0.744 157 G HN 0.543 nan 8.290 nan 0.000 0.501 158 K N -0.507 119.850 120.400 -0.071 0.000 2.147 158 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 158 K C 2.600 178.902 176.600 -0.496 0.000 1.049 158 K CA 1.701 57.964 56.287 -0.041 0.000 0.936 158 K CB -0.193 32.425 32.500 0.197 0.000 0.722 158 K HN 0.447 nan 8.250 nan 0.000 0.446 159 T N 1.069 115.248 114.554 -0.625 0.000 2.643 159 T HA -0.127 4.223 4.350 -0.001 0.000 0.264 159 T C 1.502 175.472 174.700 -1.215 0.000 1.045 159 T CA 1.355 62.751 62.100 -1.172 0.000 1.155 159 T CB -0.312 68.056 68.868 -0.835 0.000 0.863 159 T HN 0.066 nan 8.240 nan 0.000 0.420 160 F N 1.662 121.280 119.950 -0.554 0.000 2.365 160 F HA 0.215 4.741 4.527 -0.001 0.000 0.300 160 F C 2.559 178.169 175.800 -0.317 0.000 1.090 160 F CA -0.218 57.561 58.000 -0.368 0.000 1.408 160 F CB -1.133 37.749 39.000 -0.195 0.000 1.060 160 F HN 0.140 nan 8.300 nan 0.000 0.534 161 A N 0.306 123.030 122.820 -0.161 0.000 1.978 161 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 161 A C 1.958 179.534 177.584 -0.013 0.000 1.170 161 A CA 2.011 54.038 52.037 -0.016 0.000 0.636 161 A CB -1.284 17.809 19.000 0.155 0.000 0.810 161 A HN 0.457 nan 8.150 nan 0.000 0.448 162 F N -2.062 117.749 119.950 -0.233 0.000 2.505 162 F HA 0.320 4.846 4.527 -0.001 0.000 0.289 162 F C 1.576 177.309 175.800 -0.111 0.000 1.101 162 F CA 0.027 57.881 58.000 -0.242 0.000 1.446 162 F CB -0.558 38.125 39.000 -0.527 0.000 1.123 162 F HN 0.026 nan 8.300 nan 0.000 0.564 163 L N 0.559 121.718 121.223 -0.107 0.000 2.093 163 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 163 L C 2.520 179.537 176.870 0.245 0.000 1.085 163 L CA 1.195 56.124 54.840 0.148 0.000 0.755 163 L CB -0.606 41.557 42.059 0.174 0.000 0.904 163 L HN 0.181 nan 8.230 nan 0.000 0.435 164 I N 0.369 121.027 120.570 0.147 0.000 2.099 164 I HA -0.221 3.949 4.170 -0.001 0.000 0.239 164 I C -0.276 175.909 176.117 0.113 0.000 1.066 164 I CA 1.621 62.985 61.300 0.107 0.000 1.324 164 I CB -1.501 36.520 38.000 0.036 0.000 1.037 164 I HN 0.226 nan 8.210 nan 0.000 0.401 165 P HA -0.114 nan 4.420 nan 0.000 0.221 165 P C 1.864 179.143 177.300 -0.035 0.000 1.150 165 P CA 1.529 64.645 63.100 0.027 0.000 0.800 165 P CB -0.045 31.659 31.700 0.007 0.000 0.787 166 I N -1.535 119.003 120.570 -0.054 0.000 2.163 166 I HA -0.231 3.938 4.170 -0.001 0.000 0.240 166 I C 2.373 178.442 176.117 -0.081 0.000 1.081 166 I CA 1.408 62.627 61.300 -0.134 0.000 1.353 166 I CB -0.655 37.274 38.000 -0.119 0.000 1.054 166 I HN -0.195 nan 8.210 nan 0.000 0.407 167 F N 0.901 120.811 119.950 -0.066 0.000 2.120 167 F HA -0.328 4.199 4.527 -0.001 0.000 0.300 167 F C 2.741 178.431 175.800 -0.185 0.000 1.095 167 F CA 1.983 59.903 58.000 -0.134 0.000 1.249 167 F CB -0.502 38.453 39.000 -0.076 0.000 0.995 167 F HN 0.106 nan 8.300 nan 0.000 0.480 168 Q N -0.449 119.407 119.800 0.093 0.000 2.124 168 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 168 Q C 2.048 178.052 176.000 0.006 0.000 0.977 168 Q CA 2.023 57.847 55.803 0.036 0.000 0.850 168 Q CB -0.547 28.229 28.738 0.063 0.000 0.901 168 Q HN 0.551 nan 8.270 nan 0.000 0.429 169 H N -0.502 118.538 119.070 -0.049 0.000 2.353 169 H HA -0.034 4.522 4.556 -0.001 0.000 0.300 169 H C 1.602 176.884 175.328 -0.077 0.000 1.090 169 H CA 1.879 57.925 56.048 -0.004 0.000 1.327 169 H CB -0.135 29.685 29.762 0.096 0.000 1.383 169 H HN 0.303 nan 8.280 nan 0.000 0.508 170 L N -0.375 120.703 121.223 -0.242 0.000 2.083 170 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 170 L C 2.383 178.946 176.870 -0.512 0.000 1.083 170 L CA 1.243 55.825 54.840 -0.431 0.000 0.752 170 L CB -0.389 41.292 42.059 -0.630 0.000 0.899 170 L HN 0.336 nan 8.230 nan 0.000 0.433 171 I N -0.066 120.219 120.570 -0.474 0.000 2.202 171 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 171 I C 2.158 178.163 176.117 -0.187 0.000 1.091 171 I CA 0.973 62.112 61.300 -0.268 0.000 1.368 171 I CB -0.405 37.512 38.000 -0.137 0.000 1.058 171 I HN 0.291 nan 8.210 nan 0.000 0.410 172 N N 0.405 119.002 118.700 -0.173 0.000 2.205 172 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 172 N C 1.428 176.839 175.510 -0.164 0.000 1.015 172 N CA 1.897 54.869 53.050 -0.130 0.000 0.862 172 N CB -0.452 37.987 38.487 -0.080 0.000 0.986 172 N HN 0.459 nan 8.380 nan 0.000 0.429 173 T N -2.365 112.034 114.554 -0.259 0.000 3.266 173 T HA 0.215 4.565 4.350 -0.001 0.000 0.278 173 T C 1.122 175.712 174.700 -0.183 0.000 1.010 173 T CA -0.569 61.404 62.100 -0.212 0.000 0.909 173 T CB 0.111 68.799 68.868 -0.300 0.000 1.122 173 T HN 0.265 nan 8.240 nan 0.000 0.536 174 K N 0.347 120.599 120.400 -0.247 0.000 2.280 174 K HA -0.020 4.300 4.320 -0.001 0.000 0.202 174 K C 0.662 177.074 176.600 -0.314 0.000 1.047 174 K CA 1.002 57.133 56.287 -0.260 0.000 0.942 174 K CB -0.499 31.813 32.500 -0.314 0.000 0.739 174 K HN 0.364 nan 8.250 nan 0.000 0.457 175 F N 1.852 121.775 119.950 -0.045 0.000 2.765 175 F HA 0.211 4.737 4.527 -0.001 0.000 0.302 175 F C -0.197 175.539 175.800 -0.108 0.000 1.111 175 F CA -0.507 57.447 58.000 -0.075 0.000 1.359 175 F CB 0.142 39.111 39.000 -0.051 0.000 1.097 175 F HN -0.080 nan 8.300 nan 0.000 0.577 176 D N -0.412 119.996 120.400 0.014 0.000 2.308 176 D HA 0.211 4.850 4.640 -0.001 0.000 0.242 176 D C 0.395 176.607 176.300 -0.147 0.000 1.059 176 D CA -0.067 53.904 54.000 -0.049 0.000 0.830 176 D CB 1.537 42.326 40.800 -0.019 0.000 1.161 176 D HN -0.177 nan 8.370 nan 0.000 0.494 177 S N 1.494 117.041 115.700 -0.255 0.000 3.559 177 S HA -0.229 4.240 4.470 -0.001 0.000 0.369 177 S C 1.599 176.017 174.600 -0.304 0.000 0.987 177 S CA 0.517 58.469 58.200 -0.413 0.000 1.187 177 S CB -0.948 61.903 63.200 -0.582 0.000 0.914 177 S HN 0.661 nan 8.310 nan 0.000 0.480 178 Q N -0.204 119.370 119.800 -0.376 0.000 2.364 178 Q HA -0.119 4.220 4.340 -0.001 0.000 0.207 178 Q C 0.718 176.520 176.000 -0.330 0.000 0.970 178 Q CA 1.523 57.102 55.803 -0.373 0.000 0.888 178 Q CB -0.372 28.090 28.738 -0.460 0.000 0.951 178 Q HN 0.809 nan 8.270 nan 0.000 0.469 179 Y N 0.214 120.481 120.300 -0.055 0.000 2.493 179 Y HA 0.363 4.913 4.550 -0.001 0.000 0.275 179 Y C 0.703 176.603 175.900 -0.000 0.000 1.183 179 Y CA -0.289 57.796 58.100 -0.024 0.000 1.258 179 Y CB 0.259 38.703 38.460 -0.028 0.000 1.108 179 Y HN 0.022 nan 8.280 nan 0.000 0.521 180 M N -0.282 119.357 119.600 0.065 0.000 2.598 180 M HA 0.352 4.831 4.480 -0.001 0.000 0.317 180 M C -0.416 175.918 176.300 0.057 0.000 1.179 180 M CA -1.096 54.253 55.300 0.081 0.000 0.936 180 M CB 1.958 34.585 32.600 0.045 0.000 1.713 180 M HN -0.326 nan 8.290 nan 0.000 0.460 181 V N 3.039 122.957 119.914 0.007 0.000 2.446 181 V HA 0.095 4.215 4.120 -0.001 0.000 0.276 181 V C 1.141 177.282 176.094 0.079 0.000 1.030 181 V CA 0.366 62.635 62.300 -0.051 0.000 1.033 181 V CB -0.031 31.593 31.823 -0.330 0.000 0.993 181 V HN 0.790 nan 8.190 nan 0.000 0.477 182 K N 3.131 123.591 120.400 0.100 0.000 2.367 182 K HA 0.467 4.787 4.320 -0.001 0.000 0.195 182 K C 0.463 177.178 176.600 0.191 0.000 1.060 182 K CA 0.472 56.864 56.287 0.174 0.000 1.022 182 K CB 1.021 33.639 32.500 0.197 0.000 0.894 182 K HN 0.719 nan 8.250 nan 0.000 0.540 183 A N 1.224 124.123 122.820 0.131 0.000 2.398 183 A HA 0.547 4.867 4.320 -0.001 0.000 0.301 183 A C -1.087 176.553 177.584 0.094 0.000 1.041 183 A CA -0.569 51.541 52.037 0.122 0.000 0.711 183 A CB 1.574 20.610 19.000 0.060 0.000 1.240 183 A HN -0.073 nan 8.150 nan 0.000 0.420 184 V N 3.770 123.745 119.914 0.102 0.000 2.409 184 V HA 0.445 4.565 4.120 -0.001 0.000 0.291 184 V C -0.470 175.625 176.094 0.002 0.000 1.020 184 V CA -0.155 62.199 62.300 0.091 0.000 0.848 184 V CB 1.237 33.147 31.823 0.144 0.000 0.990 184 V HN 0.738 nan 8.190 nan 0.000 0.430 185 I N 5.325 125.876 120.570 -0.031 0.000 2.362 185 I HA 0.533 4.703 4.170 -0.001 0.000 0.289 185 I C -0.564 175.494 176.117 -0.098 0.000 0.994 185 I CA -0.743 60.485 61.300 -0.120 0.000 1.158 185 I CB 1.978 39.905 38.000 -0.122 0.000 1.315 185 I HN 0.274 nan 8.210 nan 0.000 0.451 186 V N 5.234 125.066 119.914 -0.135 0.000 2.513 186 V HA 0.832 4.952 4.120 -0.001 0.000 0.299 186 V C 0.099 176.098 176.094 -0.160 0.000 1.035 186 V CA -0.489 61.736 62.300 -0.126 0.000 0.889 186 V CB 1.604 33.350 31.823 -0.128 0.000 0.988 186 V HN 0.841 nan 8.190 nan 0.000 0.440 187 A N 5.672 128.401 122.820 -0.151 0.000 2.454 187 A HA 0.893 5.213 4.320 -0.001 0.000 0.302 187 A C -2.155 175.287 177.584 -0.237 0.000 1.079 187 A CA -1.630 50.311 52.037 -0.160 0.000 0.731 187 A CB 1.951 20.902 19.000 -0.083 0.000 1.299 187 A HN 0.575 nan 8.150 nan 0.000 0.413 188 P HA 0.018 nan 4.420 nan 0.000 0.229 188 P C 0.521 177.787 177.300 -0.057 0.000 1.160 188 P CA 1.313 64.172 63.100 -0.400 0.000 0.777 188 P CB 0.055 31.576 31.700 -0.299 0.000 0.814 189 T N -4.237 110.311 114.554 -0.010 0.000 2.907 189 T HA 0.456 4.806 4.350 -0.001 0.000 0.292 189 T C 1.052 175.787 174.700 0.058 0.000 1.043 189 T CA -0.894 61.244 62.100 0.064 0.000 1.003 189 T CB 2.310 71.230 68.868 0.087 0.000 1.084 189 T HN -0.208 nan 8.240 nan 0.000 0.483 190 R N 0.758 121.308 120.500 0.084 0.000 2.073 190 R HA -0.055 4.285 4.340 -0.001 0.000 0.234 190 R C 1.724 178.075 176.300 0.084 0.000 1.134 190 R CA 2.104 58.251 56.100 0.078 0.000 0.952 190 R CB -0.349 30.006 30.300 0.091 0.000 0.850 190 R HN 0.731 nan 8.270 nan 0.000 0.433 191 D N 0.831 121.310 120.400 0.132 0.000 2.178 191 D HA -0.164 4.476 4.640 -0.001 0.000 0.201 191 D C 1.891 178.236 176.300 0.075 0.000 0.980 191 D CA 0.861 54.945 54.000 0.139 0.000 0.842 191 D CB -0.100 40.868 40.800 0.280 0.000 0.948 191 D HN 0.105 nan 8.370 nan 0.000 0.472 192 L N 1.403 122.665 121.223 0.065 0.000 2.109 192 L HA 0.014 4.354 4.340 -0.001 0.000 0.207 192 L C 2.327 179.198 176.870 0.002 0.000 1.086 192 L CA 1.327 56.177 54.840 0.017 0.000 0.760 192 L CB -0.772 41.296 42.059 0.015 0.000 0.910 192 L HN -0.054 nan 8.230 nan 0.000 0.437 193 A N -0.231 122.594 122.820 0.008 0.000 1.883 193 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 193 A C 2.256 179.843 177.584 0.005 0.000 1.186 193 A CA 2.156 54.194 52.037 0.002 0.000 0.624 193 A CB -0.997 18.004 19.000 0.003 0.000 0.822 193 A HN 0.492 nan 8.150 nan 0.000 0.444 194 L N -0.805 120.426 121.223 0.013 0.000 2.083 194 L HA -0.253 4.087 4.340 -0.001 0.000 0.209 194 L C 2.897 179.763 176.870 -0.007 0.000 1.083 194 L CA 1.803 56.650 54.840 0.010 0.000 0.752 194 L CB -0.550 41.523 42.059 0.023 0.000 0.899 194 L HN 0.636 nan 8.230 nan 0.000 0.433 195 Q N 0.768 120.555 119.800 -0.023 0.000 2.084 195 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 195 Q C 2.330 178.289 176.000 -0.068 0.000 0.978 195 Q CA 1.622 57.390 55.803 -0.058 0.000 0.844 195 Q CB -0.049 28.631 28.738 -0.096 0.000 0.898 195 Q HN 0.522 nan 8.270 nan 0.000 0.426 196 I N 0.828 121.369 120.570 -0.049 0.000 2.226 196 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 196 I C 2.519 178.623 176.117 -0.022 0.000 1.100 196 I CA 1.479 62.754 61.300 -0.043 0.000 1.374 196 I CB -0.386 37.631 38.000 0.028 0.000 1.057 196 I HN 0.396 nan 8.210 nan 0.000 0.413 197 E N 1.383 121.581 120.200 -0.004 0.000 2.085 197 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 197 E C 2.266 178.868 176.600 0.003 0.000 0.994 197 E CA 1.398 57.802 56.400 0.007 0.000 0.801 197 E CB -0.027 29.680 29.700 0.011 0.000 0.743 197 E HN 0.501 nan 8.360 nan 0.000 0.453 198 A N 1.138 123.953 122.820 -0.008 0.000 1.972 198 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 198 A C 1.953 179.537 177.584 0.002 0.000 1.169 198 A CA 1.350 53.387 52.037 -0.001 0.000 0.635 198 A CB -0.332 18.661 19.000 -0.011 0.000 0.810 198 A HN 0.224 nan 8.150 nan 0.000 0.446 199 E N -0.073 120.109 120.200 -0.030 0.000 2.107 199 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 199 E C 2.195 178.848 176.600 0.087 0.000 0.982 199 E CA 1.125 57.514 56.400 -0.019 0.000 0.809 199 E CB -0.653 28.894 29.700 -0.254 0.000 0.756 199 E HN 0.390 nan 8.360 nan 0.000 0.459 200 V N 1.986 121.930 119.914 0.050 0.000 2.287 200 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 200 V C 2.271 178.286 176.094 -0.130 0.000 1.053 200 V CA 1.843 64.171 62.300 0.047 0.000 1.027 200 V CB -0.420 31.422 31.823 0.032 0.000 0.646 200 V HN 0.236 nan 8.190 nan 0.000 0.447 201 K N -0.185 120.180 120.400 -0.058 0.000 2.209 201 K HA -0.185 4.135 4.320 -0.001 0.000 0.204 201 K C 2.194 178.829 176.600 0.058 0.000 1.048 201 K CA 1.222 57.516 56.287 0.012 0.000 0.940 201 K CB -0.194 32.348 32.500 0.071 0.000 0.729 201 K HN 0.456 nan 8.250 nan 0.000 0.451 202 K N 0.732 121.164 120.400 0.052 0.000 2.097 202 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 202 K C 2.055 178.660 176.600 0.008 0.000 1.050 202 K CA 1.032 57.356 56.287 0.061 0.000 0.938 202 K CB -0.068 32.501 32.500 0.116 0.000 0.718 202 K HN 0.094 nan 8.250 nan 0.000 0.442 203 I N 0.316 120.860 120.570 -0.043 0.000 2.179 203 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 203 I C 2.070 178.147 176.117 -0.067 0.000 1.088 203 I CA 1.480 62.664 61.300 -0.193 0.000 1.357 203 I CB -0.428 37.304 38.000 -0.447 0.000 1.051 203 I HN 0.295 nan 8.210 nan 0.000 0.409 204 H N 0.060 119.132 119.070 0.003 0.000 2.387 204 H HA -0.206 4.350 4.556 -0.001 0.000 0.299 204 H C 1.735 177.148 175.328 0.141 0.000 1.099 204 H CA 1.191 57.295 56.048 0.093 0.000 1.315 204 H CB 0.047 29.893 29.762 0.139 0.000 1.380 204 H HN 0.356 nan 8.280 nan 0.000 0.513 205 D N 0.122 120.661 120.400 0.233 0.000 2.224 205 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 205 D C 1.836 178.167 176.300 0.052 0.000 0.965 205 D CA 0.693 54.820 54.000 0.212 0.000 0.852 205 D CB 0.217 41.098 40.800 0.135 0.000 0.947 205 D HN 0.339 nan 8.370 nan 0.000 0.494 206 M N -0.086 119.496 119.600 -0.030 0.000 2.506 206 M HA 0.008 4.488 4.480 -0.001 0.000 0.260 206 M C 0.413 176.620 176.300 -0.154 0.000 1.104 206 M CA 0.603 55.826 55.300 -0.128 0.000 1.112 206 M CB -0.349 32.151 32.600 -0.168 0.000 1.401 206 M HN -0.146 nan 8.290 nan 0.000 0.473 207 N N -0.497 118.153 118.700 -0.083 0.000 2.664 207 N HA 0.097 4.836 4.740 -0.001 0.000 0.268 207 N C -0.190 175.371 175.510 0.085 0.000 1.222 207 N CA -0.211 52.798 53.050 -0.068 0.000 0.805 207 N CB 0.556 39.013 38.487 -0.050 0.000 1.399 207 N HN -0.145 nan 8.380 nan 0.000 0.547 208 Y N 1.197 121.491 120.300 -0.010 0.000 2.384 208 Y HA 0.024 4.574 4.550 -0.001 0.000 0.289 208 Y C 2.211 178.087 175.900 -0.040 0.000 1.152 208 Y CA 1.397 59.482 58.100 -0.025 0.000 1.258 208 Y CB -0.654 37.788 38.460 -0.030 0.000 0.979 208 Y HN 0.641 nan 8.280 nan 0.000 0.549 209 G N -0.574 108.301 108.800 0.125 0.000 2.559 209 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 209 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 209 G C 1.517 176.453 174.900 0.061 0.000 1.126 209 G CA 0.427 45.563 45.100 0.060 0.000 0.778 209 G HN 0.424 nan 8.290 nan 0.000 0.543 210 L N -0.760 120.545 121.223 0.138 0.000 2.529 210 L HA 0.184 4.524 4.340 -0.001 0.000 0.223 210 L C 2.473 179.440 176.870 0.162 0.000 1.113 210 L CA 0.111 55.144 54.840 0.322 0.000 0.861 210 L CB 0.024 42.312 42.059 0.382 0.000 1.012 210 L HN 0.113 nan 8.230 nan 0.000 0.461 211 K N 1.280 121.577 120.400 -0.171 0.000 2.211 211 K HA -0.199 4.120 4.320 -0.001 0.000 0.204 211 K C 1.977 178.365 176.600 -0.353 0.000 1.047 211 K CA 1.399 57.354 56.287 -0.554 0.000 0.935 211 K CB -0.070 32.219 32.500 -0.351 0.000 0.728 211 K HN 0.401 nan 8.250 nan 0.000 0.452 212 K N 0.046 120.250 120.400 -0.325 0.000 2.280 212 K HA -0.157 4.163 4.320 -0.001 0.000 0.202 212 K C -0.078 176.277 176.600 -0.409 0.000 1.047 212 K CA 1.120 57.168 56.287 -0.398 0.000 0.942 212 K CB -0.182 31.997 32.500 -0.534 0.000 0.739 212 K HN 0.061 nan 8.250 nan 0.000 0.457 213 Y N 1.988 122.317 120.300 0.048 0.000 2.714 213 Y HA 0.414 4.964 4.550 -0.001 0.000 0.333 213 Y C 0.457 176.442 175.900 0.142 0.000 1.220 213 Y CA -1.243 56.898 58.100 0.069 0.000 1.513 213 Y CB 0.002 38.509 38.460 0.079 0.000 1.435 213 Y HN 0.111 nan 8.280 nan 0.000 0.489 214 A N 1.342 124.255 122.820 0.156 0.000 2.287 214 A HA 0.631 4.951 4.320 -0.001 0.000 0.273 214 A C -0.344 177.330 177.584 0.150 0.000 1.091 214 A CA -0.462 51.670 52.037 0.158 0.000 0.817 214 A CB 0.586 19.617 19.000 0.051 0.000 1.069 214 A HN 0.772 nan 8.150 nan 0.000 0.492 215 C N 0.681 120.075 119.300 0.156 0.000 2.609 215 C HA 0.728 5.187 4.460 -0.001 0.000 0.313 215 C C -1.072 173.938 174.990 0.034 0.000 1.175 215 C CA -0.232 58.834 59.018 0.079 0.000 1.434 215 C CB 0.546 28.341 27.740 0.092 0.000 2.005 215 C HN 0.785 nan 8.230 nan 0.000 0.471 216 V N 5.027 124.933 119.914 -0.012 0.000 2.709 216 V HA 0.659 4.778 4.120 -0.001 0.000 0.308 216 V C 0.011 176.086 176.094 -0.032 0.000 1.062 216 V CA -0.325 61.951 62.300 -0.040 0.000 0.901 216 V CB 2.426 34.187 31.823 -0.103 0.000 1.003 216 V HN 1.020 nan 8.190 nan 0.000 0.425 217 S N 4.998 120.681 115.700 -0.028 0.000 2.508 217 S HA 0.800 5.269 4.470 -0.001 0.000 0.284 217 S C -0.799 173.780 174.600 -0.035 0.000 1.192 217 S CA -0.663 57.526 58.200 -0.018 0.000 1.070 217 S CB 1.065 64.262 63.200 -0.005 0.000 1.004 217 S HN 0.547 nan 8.310 nan 0.000 0.493 218 L N 3.533 124.743 121.223 -0.022 0.000 2.366 218 L HA 0.601 4.941 4.340 -0.001 0.000 0.266 218 L C -0.595 176.275 176.870 0.000 0.000 1.010 218 L CA -0.779 54.041 54.840 -0.032 0.000 0.879 218 L CB 1.187 43.231 42.059 -0.025 0.000 1.228 218 L HN 0.744 nan 8.230 nan 0.000 0.439 219 V N -0.760 119.160 119.914 0.010 0.000 2.962 219 V HA 0.893 5.012 4.120 -0.001 0.000 0.313 219 V C 0.465 176.594 176.094 0.058 0.000 1.099 219 V CA -0.609 61.713 62.300 0.037 0.000 0.971 219 V CB 1.576 33.421 31.823 0.038 0.000 1.028 219 V HN 0.536 nan 8.190 nan 0.000 0.430 220 G N 0.839 109.685 108.800 0.076 0.000 2.664 220 G HA2 0.500 4.460 3.960 -0.001 0.000 0.242 220 G HA3 0.500 4.460 3.960 -0.001 0.000 0.242 220 G C 1.117 176.066 174.900 0.081 0.000 1.225 220 G CA 0.180 45.333 45.100 0.089 0.000 0.849 220 G HN 2.584 nan 8.290 nan 0.000 0.581 221 G N -1.125 107.725 108.800 0.084 0.000 2.155 221 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.257 221 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.257 221 G C 0.520 175.461 174.900 0.069 0.000 0.983 221 G CA 1.510 46.655 45.100 0.075 0.000 0.676 221 G HN 1.914 nan 8.290 nan 0.000 0.528 222 T N -2.574 112.024 114.554 0.072 0.000 2.924 222 T HA 0.567 4.916 4.350 -0.001 0.000 0.291 222 T C -0.526 174.222 174.700 0.080 0.000 1.045 222 T CA -0.069 62.067 62.100 0.060 0.000 1.015 222 T CB 2.498 71.389 68.868 0.037 0.000 1.103 222 T HN 0.135 nan 8.240 nan 0.000 0.496 223 D N 0.498 120.940 120.400 0.069 0.000 2.434 223 D HA 0.128 4.768 4.640 -0.001 0.000 0.252 223 D C 0.562 176.932 176.300 0.117 0.000 1.185 223 D CA -0.312 53.747 54.000 0.098 0.000 0.886 223 D CB 0.194 41.036 40.800 0.071 0.000 1.148 223 D HN 0.514 nan 8.370 nan 0.000 0.483 224 F N 4.315 124.288 119.950 0.038 0.000 2.102 224 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 224 F C 2.307 178.131 175.800 0.040 0.000 1.105 224 F CA 1.281 59.309 58.000 0.047 0.000 1.239 224 F CB 0.062 39.102 39.000 0.066 0.000 0.991 224 F HN 0.395 nan 8.300 nan 0.000 0.474 225 R N 0.390 121.089 120.500 0.331 0.000 2.081 225 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 225 R C 2.351 178.682 176.300 0.052 0.000 1.131 225 R CA 1.298 57.525 56.100 0.213 0.000 0.960 225 R CB -0.696 29.715 30.300 0.184 0.000 0.856 225 R HN 0.400 nan 8.270 nan 0.000 0.436 226 A N 0.730 123.571 122.820 0.035 0.000 1.908 226 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 226 A C 2.333 179.880 177.584 -0.061 0.000 1.181 226 A CA 1.822 53.856 52.037 -0.006 0.000 0.627 226 A CB -0.715 18.290 19.000 0.007 0.000 0.818 226 A HN 0.546 nan 8.150 nan 0.000 0.445 227 A N -1.140 121.613 122.820 -0.111 0.000 1.898 227 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 227 A C 2.125 179.559 177.584 -0.250 0.000 1.181 227 A CA 1.940 53.867 52.037 -0.184 0.000 0.620 227 A CB -0.433 18.421 19.000 -0.243 0.000 0.819 227 A HN 0.414 nan 8.150 nan 0.000 0.442 228 M N 0.321 119.744 119.600 -0.296 0.000 2.229 228 M HA -0.070 4.410 4.480 -0.001 0.000 0.264 228 M C 1.511 177.708 176.300 -0.172 0.000 1.063 228 M CA 0.981 56.100 55.300 -0.302 0.000 1.114 228 M CB -1.659 30.771 32.600 -0.284 0.000 1.387 228 M HN 0.379 nan 8.290 nan 0.000 0.420 229 N N 0.615 119.257 118.700 -0.097 0.000 2.149 229 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 229 N C 1.689 177.158 175.510 -0.068 0.000 1.019 229 N CA 1.137 54.155 53.050 -0.053 0.000 0.857 229 N CB -0.282 38.190 38.487 -0.026 0.000 0.997 229 N HN 0.412 nan 8.380 nan 0.000 0.426 230 K N -0.038 120.304 120.400 -0.096 0.000 2.062 230 K HA 0.064 4.384 4.320 -0.001 0.000 0.205 230 K C 1.923 178.444 176.600 -0.130 0.000 1.051 230 K CA 0.708 56.938 56.287 -0.095 0.000 0.941 230 K CB 0.071 32.516 32.500 -0.092 0.000 0.719 230 K HN 0.006 nan 8.250 nan 0.000 0.440 231 M N 1.210 120.673 119.600 -0.229 0.000 2.080 231 M HA -0.199 4.281 4.480 -0.001 0.000 0.260 231 M C 1.632 177.849 176.300 -0.138 0.000 1.068 231 M CA 1.560 56.633 55.300 -0.378 0.000 1.109 231 M CB -1.121 30.972 32.600 -0.844 0.000 1.342 231 M HN 0.189 nan 8.290 nan 0.000 0.405 232 N N 0.240 118.932 118.700 -0.013 0.000 2.142 232 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 232 N C 1.740 177.266 175.510 0.027 0.000 1.023 232 N CA 1.061 54.174 53.050 0.104 0.000 0.852 232 N CB -0.255 38.273 38.487 0.069 0.000 0.998 232 N HN 0.449 nan 8.380 nan 0.000 0.424 233 K N 0.966 121.359 120.400 -0.013 0.000 2.031 233 K HA 0.046 4.366 4.320 -0.001 0.000 0.205 233 K C 1.863 178.450 176.600 -0.022 0.000 1.049 233 K CA 0.717 56.989 56.287 -0.024 0.000 0.939 233 K CB 0.068 32.550 32.500 -0.029 0.000 0.717 233 K HN 0.068 nan 8.250 nan 0.000 0.438 234 L N 0.327 121.536 121.223 -0.023 0.000 2.416 234 L HA 0.112 4.452 4.340 -0.001 0.000 0.216 234 L C 0.041 176.925 176.870 0.022 0.000 1.098 234 L CA -0.176 54.657 54.840 -0.011 0.000 0.840 234 L CB 0.027 42.073 42.059 -0.022 0.000 0.981 234 L HN 0.163 nan 8.230 nan 0.000 0.462 235 R N -0.404 120.120 120.500 0.039 0.000 3.127 235 R HA -0.125 4.215 4.340 -0.001 0.000 0.247 235 R C -2.359 173.989 176.300 0.079 0.000 0.896 235 R CA 0.101 56.270 56.100 0.115 0.000 0.624 235 R CB -2.270 28.139 30.300 0.181 0.000 1.154 235 R HN 0.267 nan 8.270 nan 0.000 0.474 236 P HA 0.056 nan 4.420 nan 0.000 0.271 236 P C 0.089 177.390 177.300 0.001 0.000 1.218 236 P CA -0.131 62.966 63.100 -0.005 0.000 0.780 236 P CB 0.503 32.169 31.700 -0.057 0.000 0.901 237 N N 0.892 119.609 118.700 0.029 0.000 2.424 237 N HA 0.115 4.854 4.740 -0.001 0.000 0.178 237 N C 0.275 175.780 175.510 -0.009 0.000 1.060 237 N CA 0.311 53.375 53.050 0.024 0.000 0.901 237 N CB -0.049 38.474 38.487 0.060 0.000 0.979 237 N HN 0.399 nan 8.380 nan 0.000 0.451 238 I N 0.870 121.425 120.570 -0.026 0.000 2.466 238 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 238 I C -1.004 175.104 176.117 -0.015 0.000 1.026 238 I CA -0.870 60.410 61.300 -0.033 0.000 1.078 238 I CB 2.413 40.364 38.000 -0.082 0.000 1.249 238 I HN -0.285 nan 8.210 nan 0.000 0.429 239 V N 7.176 127.099 119.914 0.015 0.000 2.540 239 V HA 0.524 4.644 4.120 -0.001 0.000 0.302 239 V C -0.224 175.893 176.094 0.039 0.000 1.035 239 V CA -0.465 61.857 62.300 0.036 0.000 0.873 239 V CB 2.323 34.221 31.823 0.125 0.000 0.992 239 V HN 0.465 nan 8.190 nan 0.000 0.428 240 I N 3.957 124.540 120.570 0.021 0.000 2.474 240 I HA 0.878 5.048 4.170 -0.001 0.000 0.294 240 I C 0.049 176.169 176.117 0.006 0.000 1.005 240 I CA -0.368 60.938 61.300 0.010 0.000 1.113 240 I CB 1.948 39.954 38.000 0.010 0.000 1.289 240 I HN 0.723 nan 8.210 nan 0.000 0.436 241 A N 3.217 126.033 122.820 -0.006 0.000 2.606 241 A HA 0.822 5.142 4.320 -0.001 0.000 0.293 241 A C -0.541 177.030 177.584 -0.023 0.000 1.082 241 A CA -0.629 51.405 52.037 -0.005 0.000 0.685 241 A CB 1.658 20.662 19.000 0.006 0.000 1.284 241 A HN 0.645 nan 8.150 nan 0.000 0.408 242 T N -0.695 113.856 114.554 -0.005 0.000 2.943 242 T HA 0.611 4.960 4.350 -0.001 0.000 0.284 242 T C -2.236 172.472 174.700 0.013 0.000 1.015 242 T CA -1.706 60.390 62.100 -0.007 0.000 1.042 242 T CB 1.356 70.246 68.868 0.036 0.000 1.055 242 T HN 0.213 nan 8.240 nan 0.000 0.500 243 P HA 0.019 nan 4.420 nan 0.000 0.215 243 P C 1.895 179.243 177.300 0.080 0.000 1.157 243 P CA 1.151 64.282 63.100 0.052 0.000 0.863 243 P CB -0.390 31.385 31.700 0.125 0.000 0.787 244 G N 0.174 109.044 108.800 0.116 0.000 2.480 244 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.216 244 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.216 244 G C 1.858 176.811 174.900 0.089 0.000 1.200 244 G CA 1.066 46.224 45.100 0.097 0.000 0.782 244 G HN 0.164 nan 8.290 nan 0.000 0.554 245 R N -0.038 120.519 120.500 0.094 0.000 2.092 245 R HA 0.073 4.413 4.340 -0.001 0.000 0.231 245 R C 2.367 178.721 176.300 0.090 0.000 1.119 245 R CA 0.983 57.151 56.100 0.114 0.000 0.970 245 R CB -0.877 29.484 30.300 0.101 0.000 0.864 245 R HN 0.343 nan 8.270 nan 0.000 0.440 246 L N 0.340 121.588 121.223 0.042 0.000 2.017 246 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 246 L C 2.016 178.872 176.870 -0.023 0.000 1.073 246 L CA 1.774 56.608 54.840 -0.009 0.000 0.745 246 L CB -0.520 41.516 42.059 -0.038 0.000 0.894 246 L HN 0.287 nan 8.230 nan 0.000 0.432 247 I N -0.388 120.184 120.570 0.003 0.000 2.208 247 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 247 I C 2.279 178.418 176.117 0.037 0.000 1.097 247 I CA 1.634 62.935 61.300 0.001 0.000 1.363 247 I CB -0.547 37.462 38.000 0.016 0.000 1.051 247 I HN 0.386 nan 8.210 nan 0.000 0.413 248 D N 0.870 121.325 120.400 0.091 0.000 2.092 248 D HA -0.161 4.478 4.640 -0.001 0.000 0.193 248 D C 2.188 178.640 176.300 0.253 0.000 0.994 248 D CA 1.483 55.576 54.000 0.155 0.000 0.828 248 D CB -0.096 40.836 40.800 0.219 0.000 0.963 248 D HN 0.098 nan 8.370 nan 0.000 0.450 249 V N 0.607 120.701 119.914 0.299 0.000 2.343 249 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 249 V C 2.755 178.993 176.094 0.240 0.000 1.051 249 V CA 1.144 63.663 62.300 0.364 0.000 1.036 249 V CB -0.419 31.520 31.823 0.193 0.000 0.654 249 V HN 0.290 nan 8.190 nan 0.000 0.451 250 L N -0.444 120.790 121.223 0.019 0.000 2.093 250 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 250 L C 2.536 179.406 176.870 0.001 0.000 1.085 250 L CA 1.582 56.369 54.840 -0.089 0.000 0.755 250 L CB -0.575 41.355 42.059 -0.215 0.000 0.904 250 L HN 0.385 nan 8.230 nan 0.000 0.435 251 E N 0.039 120.245 120.200 0.009 0.000 2.204 251 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 251 E C 1.938 178.513 176.600 -0.042 0.000 0.990 251 E CA 1.034 57.427 56.400 -0.012 0.000 0.821 251 E CB 0.142 29.834 29.700 -0.013 0.000 0.750 251 E HN 0.477 nan 8.360 nan 0.000 0.477 252 K N -0.905 119.461 120.400 -0.057 0.000 2.335 252 K HA 0.054 4.373 4.320 -0.001 0.000 0.195 252 K C 0.382 176.724 176.600 -0.430 0.000 1.058 252 K CA 0.486 56.590 56.287 -0.305 0.000 0.988 252 K CB 0.589 32.812 32.500 -0.461 0.000 0.880 252 K HN 0.087 nan 8.250 nan 0.000 0.513 253 Y N -0.099 120.336 120.300 0.226 0.000 2.779 253 Y HA 0.085 4.635 4.550 -0.001 0.000 0.251 253 Y C 1.624 177.770 175.900 0.409 0.000 1.145 253 Y CA -0.566 57.730 58.100 0.328 0.000 1.201 253 Y CB 0.412 39.180 38.460 0.514 0.000 1.281 253 Y HN -0.013 nan 8.280 nan 0.000 0.563 254 S N -0.514 115.400 115.700 0.356 0.000 2.382 254 S HA -0.182 4.288 4.470 -0.001 0.000 0.228 254 S C 1.693 176.506 174.600 0.355 0.000 1.027 254 S CA 1.598 60.012 58.200 0.357 0.000 0.991 254 S CB -0.154 63.112 63.200 0.110 0.000 0.823 254 S HN 0.366 nan 8.310 nan 0.000 0.469 255 N N 2.030 120.858 118.700 0.213 0.000 2.142 255 N HA -0.035 4.705 4.740 -0.001 0.000 0.186 255 N C 1.640 177.222 175.510 0.121 0.000 1.023 255 N CA 1.431 54.561 53.050 0.134 0.000 0.852 255 N CB -0.423 38.110 38.487 0.077 0.000 0.998 255 N HN 0.660 nan 8.380 nan 0.000 0.424 256 K N -0.575 119.877 120.400 0.087 0.000 2.057 256 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 256 K C 0.755 177.132 176.600 -0.373 0.000 1.050 256 K CA 1.253 57.412 56.287 -0.214 0.000 0.935 256 K CB 0.031 32.285 32.500 -0.410 0.000 0.715 256 K HN 0.092 nan 8.250 nan 0.000 0.439 257 F N -2.104 117.948 119.950 0.171 0.000 2.789 257 F HA 0.243 4.770 4.527 -0.000 0.000 0.320 257 F C 0.540 176.217 175.800 -0.205 0.000 1.079 257 F CA -0.445 57.496 58.000 -0.099 0.000 1.205 257 F CB 0.671 39.411 39.000 -0.434 0.000 1.046 257 F HN -0.142 nan 8.300 nan 0.000 0.586 258 F N -0.248 119.884 119.950 0.304 0.000 2.735 258 F HA 0.321 4.848 4.527 -0.001 0.000 0.304 258 F C 1.397 177.257 175.800 0.100 0.000 1.119 258 F CA -0.225 57.900 58.000 0.209 0.000 1.280 258 F CB -0.009 39.092 39.000 0.169 0.000 0.994 258 F HN -0.256 nan 8.300 nan 0.000 0.520 259 R N -0.525 120.068 120.500 0.155 0.000 2.310 259 R HA 0.129 4.469 4.340 -0.001 0.000 0.202 259 R C -0.100 175.864 176.300 -0.560 0.000 0.933 259 R CA 0.688 56.642 56.100 -0.243 0.000 1.054 259 R CB -0.050 29.970 30.300 -0.467 0.000 0.985 259 R HN 0.225 nan 8.270 nan 0.000 0.489 260 F N -0.454 119.557 119.950 0.100 0.000 2.810 260 F HA 0.221 4.748 4.527 -0.001 0.000 0.353 260 F C -0.081 175.772 175.800 0.088 0.000 1.227 260 F CA -0.683 57.364 58.000 0.078 0.000 1.210 260 F CB 0.804 39.842 39.000 0.063 0.000 1.039 260 F HN -0.319 nan 8.300 nan 0.000 0.509 261 V N 1.712 121.745 119.914 0.199 0.000 2.637 261 V HA 0.036 4.156 4.120 -0.001 0.000 0.296 261 V C 0.453 176.608 176.094 0.103 0.000 1.046 261 V CA 0.520 62.924 62.300 0.174 0.000 1.066 261 V CB 1.059 32.995 31.823 0.187 0.000 0.968 261 V HN 0.279 nan 8.190 nan 0.000 0.483 262 D N 1.807 122.257 120.400 0.083 0.000 2.455 262 D HA 0.138 4.778 4.640 -0.001 0.000 0.228 262 D C -0.322 175.772 176.300 -0.344 0.000 1.070 262 D CA 0.790 54.724 54.000 -0.111 0.000 0.881 262 D CB 0.620 41.364 40.800 -0.093 0.000 1.087 262 D HN 0.547 nan 8.370 nan 0.000 0.498 263 Y N 0.850 121.124 120.300 -0.044 0.000 2.462 263 Y HA 0.296 4.846 4.550 -0.000 0.000 0.346 263 Y C 0.057 175.943 175.900 -0.024 0.000 0.976 263 Y CA -1.109 56.959 58.100 -0.054 0.000 1.044 263 Y CB 1.960 40.372 38.460 -0.081 0.000 1.230 263 Y HN -0.327 nan 8.280 nan 0.000 0.455 264 K N 1.259 121.733 120.400 0.124 0.000 2.324 264 K HA 0.874 5.193 4.320 -0.001 0.000 0.253 264 K C -1.984 174.618 176.600 0.003 0.000 0.932 264 K CA -0.875 55.441 56.287 0.050 0.000 0.799 264 K CB 2.186 34.697 32.500 0.019 0.000 1.154 264 K HN 0.395 nan 8.250 nan 0.000 0.425 265 V N 3.669 123.526 119.914 -0.094 0.000 2.487 265 V HA 0.308 4.428 4.120 -0.001 0.000 0.298 265 V C -0.991 174.969 176.094 -0.224 0.000 1.028 265 V CA -0.951 61.219 62.300 -0.217 0.000 0.860 265 V CB 1.327 32.831 31.823 -0.531 0.000 0.991 265 V HN 0.638 nan 8.190 nan 0.000 0.427 266 L N 4.298 125.425 121.223 -0.160 0.000 2.287 266 L HA 0.460 4.800 4.340 -0.001 0.000 0.280 266 L C 0.020 176.813 176.870 -0.128 0.000 1.055 266 L CA 0.100 54.855 54.840 -0.142 0.000 0.863 266 L CB 0.761 42.763 42.059 -0.095 0.000 1.245 266 L HN 0.559 nan 8.230 nan 0.000 0.432 267 D N 3.273 123.558 120.400 -0.192 0.000 2.345 267 D HA 0.131 4.771 4.640 -0.001 0.000 0.247 267 D C 0.235 176.503 176.300 -0.054 0.000 1.108 267 D CA 0.171 54.112 54.000 -0.097 0.000 0.894 267 D CB 0.849 41.587 40.800 -0.103 0.000 1.203 267 D HN 0.381 nan 8.370 nan 0.000 0.430 268 E N 1.503 121.713 120.200 0.017 0.000 2.297 268 E HA -0.250 4.100 4.350 -0.001 0.000 0.228 268 E C 0.774 177.347 176.600 -0.044 0.000 1.213 268 E CA 0.735 57.123 56.400 -0.020 0.000 0.712 268 E CB -1.890 27.757 29.700 -0.088 0.000 1.202 268 E HN 0.525 nan 8.360 nan 0.000 0.376 269 A N 1.330 124.142 122.820 -0.012 0.000 1.917 269 A HA -0.282 4.038 4.320 -0.001 0.000 0.219 269 A C 1.943 179.510 177.584 -0.028 0.000 1.182 269 A CA 2.088 54.102 52.037 -0.038 0.000 0.633 269 A CB -0.279 18.698 19.000 -0.039 0.000 0.819 269 A HN 0.523 nan 8.150 nan 0.000 0.448 270 D N -0.380 120.020 120.400 -0.001 0.000 2.149 270 D HA -0.236 4.404 4.640 -0.001 0.000 0.198 270 D C 1.918 178.232 176.300 0.023 0.000 0.990 270 D CA 1.665 55.676 54.000 0.020 0.000 0.839 270 D CB -0.479 40.354 40.800 0.054 0.000 0.948 270 D HN 0.397 nan 8.370 nan 0.000 0.460 271 R N 0.671 121.170 120.500 -0.001 0.000 2.090 271 R HA 0.095 4.435 4.340 -0.001 0.000 0.228 271 R C 2.436 178.789 176.300 0.087 0.000 1.110 271 R CA 0.707 56.827 56.100 0.033 0.000 0.973 271 R CB -0.758 29.528 30.300 -0.023 0.000 0.869 271 R HN 0.241 nan 8.270 nan 0.000 0.440 272 L N 0.166 121.358 121.223 -0.052 0.000 2.465 272 L HA -0.001 4.339 4.340 -0.001 0.000 0.224 272 L C 1.135 178.036 176.870 0.052 0.000 1.145 272 L CA 0.588 55.361 54.840 -0.111 0.000 0.834 272 L CB -0.055 41.870 42.059 -0.223 0.000 0.944 272 L HN 0.198 nan 8.230 nan 0.000 0.451 273 L N -1.291 119.965 121.223 0.054 0.000 2.728 273 L HA 0.190 4.529 4.340 -0.001 0.000 0.238 273 L C 0.653 177.563 176.870 0.066 0.000 1.143 273 L CA -0.195 54.676 54.840 0.052 0.000 0.937 273 L CB 0.203 42.272 42.059 0.017 0.000 1.225 273 L HN 0.153 nan 8.230 nan 0.000 0.507 274 E N 0.496 120.756 120.200 0.099 0.000 2.342 274 E HA 0.245 4.595 4.350 -0.001 0.000 0.257 274 E C 0.023 176.656 176.600 0.055 0.000 1.150 274 E CA -0.802 55.641 56.400 0.070 0.000 0.926 274 E CB 1.335 31.079 29.700 0.074 0.000 1.074 274 E HN -0.045 nan 8.360 nan 0.000 0.449 275 I N 1.531 122.106 120.570 0.008 0.000 2.752 275 I HA -0.078 4.092 4.170 -0.001 0.000 0.289 275 I C 1.487 177.562 176.117 -0.070 0.000 1.197 275 I CA 1.430 62.716 61.300 -0.022 0.000 1.432 275 I CB -0.285 37.693 38.000 -0.037 0.000 1.359 275 I HN 0.961 nan 8.210 nan 0.000 0.571 276 G N 5.277 114.025 108.800 -0.087 0.000 2.258 276 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.233 276 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.233 276 G C 0.547 175.280 174.900 -0.279 0.000 1.006 276 G CA -0.002 44.977 45.100 -0.202 0.000 0.620 276 G HN 0.486 nan 8.290 nan 0.000 0.511 277 F N 0.082 120.023 119.950 -0.015 0.000 2.637 277 F HA 0.417 4.944 4.527 -0.001 0.000 0.284 277 F C 2.347 178.137 175.800 -0.017 0.000 1.105 277 F CA 0.747 58.738 58.000 -0.016 0.000 1.356 277 F CB -0.380 38.609 39.000 -0.017 0.000 1.096 277 F HN 0.165 nan 8.300 nan 0.000 0.616 278 R N 0.877 121.473 120.500 0.159 0.000 2.096 278 R HA -0.187 4.153 4.340 -0.001 0.000 0.240 278 R C 1.571 177.906 176.300 0.058 0.000 1.139 278 R CA 2.317 58.468 56.100 0.084 0.000 0.952 278 R CB -0.382 29.948 30.300 0.049 0.000 0.854 278 R HN 0.093 nan 8.270 nan 0.000 0.436 279 D N 0.423 120.850 120.400 0.045 0.000 2.123 279 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 279 D C 1.495 177.816 176.300 0.036 0.000 0.992 279 D CA 1.280 55.296 54.000 0.027 0.000 0.833 279 D CB -0.375 40.432 40.800 0.011 0.000 0.954 279 D HN 0.277 nan 8.370 nan 0.000 0.455 280 D N -0.031 120.409 120.400 0.066 0.000 2.117 280 D HA -0.096 4.543 4.640 -0.001 0.000 0.197 280 D C 2.144 178.473 176.300 0.048 0.000 0.987 280 D CA 0.249 54.292 54.000 0.072 0.000 0.829 280 D CB -0.134 40.750 40.800 0.140 0.000 0.961 280 D HN 0.138 nan 8.370 nan 0.000 0.460 281 L N 1.006 122.260 121.223 0.051 0.000 2.141 281 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 281 L C 2.084 178.955 176.870 0.001 0.000 1.094 281 L CA 1.375 56.222 54.840 0.011 0.000 0.763 281 L CB -0.754 41.306 42.059 0.001 0.000 0.908 281 L HN 0.136 nan 8.230 nan 0.000 0.437 282 E N -1.012 119.192 120.200 0.008 0.000 2.107 282 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 282 E C 1.983 178.580 176.600 -0.005 0.000 0.982 282 E CA 1.443 57.843 56.400 -0.000 0.000 0.809 282 E CB 0.083 29.784 29.700 0.002 0.000 0.756 282 E HN 0.430 nan 8.360 nan 0.000 0.459 283 T N 1.379 115.932 114.554 -0.002 0.000 2.737 283 T HA -0.117 4.233 4.350 -0.001 0.000 0.265 283 T C 1.987 176.675 174.700 -0.020 0.000 1.038 283 T CA 0.872 62.967 62.100 -0.008 0.000 1.144 283 T CB -0.173 68.694 68.868 -0.002 0.000 0.866 283 T HN 0.088 nan 8.240 nan 0.000 0.434 284 I N 0.918 121.474 120.570 -0.023 0.000 2.163 284 I HA -0.197 3.973 4.170 -0.001 0.000 0.243 284 I C 2.790 178.883 176.117 -0.040 0.000 1.085 284 I CA 1.127 62.401 61.300 -0.044 0.000 1.347 284 I CB -0.387 37.586 38.000 -0.045 0.000 1.044 284 I HN 0.225 nan 8.210 nan 0.000 0.408 285 S N 0.544 116.228 115.700 -0.026 0.000 2.382 285 S HA -0.126 4.343 4.470 -0.001 0.000 0.228 285 S C 2.120 176.709 174.600 -0.020 0.000 1.027 285 S CA 1.538 59.726 58.200 -0.021 0.000 0.991 285 S CB -0.642 62.547 63.200 -0.018 0.000 0.823 285 S HN 0.568 nan 8.310 nan 0.000 0.469 286 G N 1.393 110.182 108.800 -0.019 0.000 2.418 286 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.217 286 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.217 286 G C 1.401 176.290 174.900 -0.020 0.000 1.158 286 G CA 0.909 45.999 45.100 -0.018 0.000 0.771 286 G HN 0.565 nan 8.290 nan 0.000 0.545 287 I N 0.350 120.904 120.570 -0.026 0.000 2.163 287 I HA -0.117 4.053 4.170 -0.001 0.000 0.240 287 I C 2.747 178.852 176.117 -0.020 0.000 1.081 287 I CA 0.685 61.967 61.300 -0.029 0.000 1.353 287 I CB -0.297 37.673 38.000 -0.049 0.000 1.054 287 I HN 0.115 nan 8.210 nan 0.000 0.407 288 L N 0.538 121.749 121.223 -0.021 0.000 2.043 288 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 288 L C 2.317 179.189 176.870 0.003 0.000 1.075 288 L CA 1.431 56.276 54.840 0.009 0.000 0.752 288 L CB -0.859 41.212 42.059 0.019 0.000 0.891 288 L HN 0.345 nan 8.230 nan 0.000 0.432 289 N N -0.163 118.531 118.700 -0.010 0.000 2.142 289 N HA -0.204 4.536 4.740 -0.001 0.000 0.186 289 N C 1.773 177.271 175.510 -0.022 0.000 1.023 289 N CA 1.216 54.256 53.050 -0.017 0.000 0.852 289 N CB -0.127 38.349 38.487 -0.018 0.000 0.998 289 N HN 0.417 nan 8.380 nan 0.000 0.424 290 E N 0.663 120.851 120.200 -0.019 0.000 2.106 290 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 290 E C 0.964 177.548 176.600 -0.027 0.000 0.984 290 E CA 0.925 57.313 56.400 -0.021 0.000 0.806 290 E CB 0.227 29.917 29.700 -0.017 0.000 0.750 290 E HN 0.047 nan 8.360 nan 0.000 0.458 291 K N 1.067 121.454 120.400 -0.022 0.000 2.365 291 K HA 0.014 4.334 4.320 -0.001 0.000 0.197 291 K C 0.720 177.271 176.600 -0.082 0.000 1.042 291 K CA -0.037 56.232 56.287 -0.030 0.000 0.987 291 K CB -0.505 32.002 32.500 0.012 0.000 0.779 291 K HN 0.152 nan 8.250 nan 0.000 0.484 292 N N 2.021 120.675 118.700 -0.076 0.000 2.411 292 N HA -0.071 4.668 4.740 -0.001 0.000 0.261 292 N C 0.831 176.238 175.510 -0.171 0.000 1.248 292 N CA 0.271 53.246 53.050 -0.124 0.000 0.885 292 N CB 0.876 39.323 38.487 -0.067 0.000 1.062 292 N HN 0.087 nan 8.380 nan 0.000 0.471 293 S N 3.594 119.106 115.700 -0.314 0.000 2.481 293 S HA -0.048 4.422 4.470 -0.001 0.000 0.231 293 S C 1.365 175.899 174.600 -0.109 0.000 0.996 293 S CA 0.710 58.746 58.200 -0.273 0.000 0.942 293 S CB 0.245 63.138 63.200 -0.512 0.000 0.768 293 S HN 0.595 nan 8.310 nan 0.000 0.520 294 K N 1.071 121.427 120.400 -0.073 0.000 2.108 294 K HA 0.188 4.508 4.320 -0.001 0.000 0.204 294 K C 0.504 177.090 176.600 -0.023 0.000 1.036 294 K CA 0.990 57.266 56.287 -0.018 0.000 0.965 294 K CB 0.177 32.682 32.500 0.009 0.000 0.804 294 K HN 0.536 nan 8.250 nan 0.000 0.454 295 S N -2.097 113.584 115.700 -0.031 0.000 2.595 295 S HA 0.427 4.897 4.470 -0.001 0.000 0.270 295 S C 0.106 174.688 174.600 -0.030 0.000 1.145 295 S CA -0.455 57.729 58.200 -0.027 0.000 0.825 295 S CB 1.323 64.511 63.200 -0.019 0.000 1.107 295 S HN 0.102 nan 8.310 nan 0.000 0.461 296 A N 0.691 123.496 122.820 -0.025 0.000 2.121 296 A HA 0.028 4.348 4.320 -0.001 0.000 0.218 296 A C 1.371 178.941 177.584 -0.024 0.000 1.154 296 A CA 1.781 53.804 52.037 -0.024 0.000 0.679 296 A CB -0.871 18.117 19.000 -0.019 0.000 0.795 296 A HN 0.936 nan 8.150 nan 0.000 0.458 297 D N -1.473 118.913 120.400 -0.024 0.000 2.402 297 D HA 0.008 4.648 4.640 -0.001 0.000 0.216 297 D C 0.933 177.211 176.300 -0.037 0.000 1.128 297 D CA 0.205 54.189 54.000 -0.027 0.000 0.833 297 D CB -0.803 39.984 40.800 -0.021 0.000 0.971 297 D HN 0.322 nan 8.370 nan 0.000 0.503 298 N N 0.855 119.531 118.700 -0.039 0.000 2.058 298 N HA -0.098 4.642 4.740 -0.001 0.000 0.191 298 N C 0.418 175.876 175.510 -0.086 0.000 1.037 298 N CA 0.750 53.769 53.050 -0.052 0.000 0.848 298 N CB -0.173 38.291 38.487 -0.038 0.000 1.021 298 N HN 0.180 nan 8.380 nan 0.000 0.422 299 I N 1.446 121.970 120.570 -0.076 0.000 2.752 299 I HA -0.080 4.090 4.170 -0.001 0.000 0.289 299 I C 0.319 176.361 176.117 -0.124 0.000 1.197 299 I CA 0.427 61.665 61.300 -0.104 0.000 1.432 299 I CB 0.471 38.442 38.000 -0.047 0.000 1.359 299 I HN 0.192 nan 8.210 nan 0.000 0.571 300 K N 4.669 124.937 120.400 -0.219 0.000 2.130 300 K HA 0.459 4.779 4.320 -0.001 0.000 0.268 300 K C -0.548 176.036 176.600 -0.027 0.000 0.983 300 K CA -0.555 55.644 56.287 -0.147 0.000 0.893 300 K CB 1.399 33.743 32.500 -0.259 0.000 1.066 300 K HN 0.492 nan 8.250 nan 0.000 0.450 301 T N 3.199 117.762 114.554 0.016 0.000 2.807 301 T HA 0.430 4.780 4.350 -0.001 0.000 0.279 301 T C -0.487 174.236 174.700 0.038 0.000 0.993 301 T CA -0.737 61.378 62.100 0.025 0.000 0.970 301 T CB 0.580 69.440 68.868 -0.013 0.000 0.950 301 T HN 0.275 nan 8.240 nan 0.000 0.441 302 L N 4.123 125.381 121.223 0.059 0.000 2.333 302 L HA 0.593 4.933 4.340 -0.001 0.000 0.280 302 L C -0.704 176.201 176.870 0.057 0.000 1.004 302 L CA -0.923 53.966 54.840 0.082 0.000 0.820 302 L CB 1.314 43.511 42.059 0.229 0.000 1.247 302 L HN 0.373 nan 8.230 nan 0.000 0.416 303 L N 3.629 124.821 121.223 -0.053 0.000 2.313 303 L HA 0.570 4.910 4.340 -0.001 0.000 0.283 303 L C -0.987 175.807 176.870 -0.128 0.000 1.013 303 L CA -0.256 54.545 54.840 -0.064 0.000 0.816 303 L CB 1.487 43.451 42.059 -0.158 0.000 1.236 303 L HN 0.416 nan 8.230 nan 0.000 0.419 304 F N 1.394 121.287 119.950 -0.094 0.000 2.520 304 F HA 0.665 5.192 4.527 -0.001 0.000 0.322 304 F C 0.275 176.081 175.800 0.009 0.000 1.103 304 F CA -0.445 57.547 58.000 -0.015 0.000 0.926 304 F CB 2.338 41.389 39.000 0.084 0.000 1.154 304 F HN 0.446 nan 8.300 nan 0.000 0.453 305 S N 0.808 116.618 115.700 0.183 0.000 2.597 305 S HA 0.574 5.044 4.470 -0.001 0.000 0.274 305 S C 0.048 174.755 174.600 0.179 0.000 1.132 305 S CA 0.039 58.357 58.200 0.197 0.000 0.835 305 S CB 1.130 64.422 63.200 0.154 0.000 1.092 305 S HN 0.793 nan 8.310 nan 0.000 0.457 306 A N 1.358 124.305 122.820 0.212 0.000 2.066 306 A HA 0.257 4.576 4.320 -0.001 0.000 0.218 306 A C 0.976 178.597 177.584 0.063 0.000 1.157 306 A CA 1.528 53.613 52.037 0.080 0.000 0.670 306 A CB -0.579 18.378 19.000 -0.072 0.000 0.804 306 A HN 1.329 nan 8.150 nan 0.000 0.453 307 T N -0.569 114.080 114.554 0.158 0.000 2.991 307 T HA 0.603 4.952 4.350 -0.001 0.000 0.347 307 T C -0.785 174.005 174.700 0.150 0.000 1.122 307 T CA -0.546 61.647 62.100 0.156 0.000 1.062 307 T CB 0.258 69.266 68.868 0.233 0.000 1.043 307 T HN 0.784 nan 8.240 nan 0.000 0.491 308 L N -0.246 121.059 121.223 0.137 0.000 2.775 308 L HA 1.019 5.358 4.340 -0.001 0.000 0.263 308 L C -1.530 175.481 176.870 0.236 0.000 1.017 308 L CA -0.939 53.985 54.840 0.140 0.000 0.891 308 L CB 1.376 43.474 42.059 0.066 0.000 1.482 308 L HN 0.596 nan 8.230 nan 0.000 0.410 309 D N -1.919 118.638 120.400 0.262 0.000 3.103 309 D HA 0.271 4.911 4.640 -0.001 0.000 0.337 309 D C -0.169 176.373 176.300 0.403 0.000 1.356 309 D CA -0.227 53.972 54.000 0.332 0.000 0.951 309 D CB 0.096 40.988 40.800 0.152 0.000 1.438 309 D HN 0.485 nan 8.370 nan 0.000 0.562 310 D N -0.650 119.931 120.400 0.301 0.000 2.182 310 D HA -0.116 4.523 4.640 -0.001 0.000 0.201 310 D C 1.709 178.100 176.300 0.152 0.000 0.986 310 D CA 1.441 55.594 54.000 0.255 0.000 0.847 310 D CB -0.094 40.820 40.800 0.189 0.000 0.942 310 D HN 0.211 nan 8.370 nan 0.000 0.467 311 K N 0.135 120.604 120.400 0.114 0.000 2.283 311 K HA -0.054 4.266 4.320 -0.001 0.000 0.202 311 K C 2.377 179.008 176.600 0.051 0.000 1.048 311 K CA 0.768 57.097 56.287 0.069 0.000 0.948 311 K CB -0.938 31.596 32.500 0.056 0.000 0.742 311 K HN 0.440 nan 8.250 nan 0.000 0.458 312 V N -0.476 119.470 119.914 0.052 0.000 2.626 312 V HA -0.234 3.886 4.120 -0.001 0.000 0.252 312 V C 2.351 178.438 176.094 -0.012 0.000 1.067 312 V CA 1.972 64.278 62.300 0.010 0.000 1.081 312 V CB -0.724 31.087 31.823 -0.019 0.000 0.686 312 V HN 0.437 nan 8.190 nan 0.000 0.468 313 Q N 0.799 120.597 119.800 -0.002 0.000 2.084 313 Q HA -0.273 4.066 4.340 -0.001 0.000 0.202 313 Q C 2.457 178.455 176.000 -0.003 0.000 0.978 313 Q CA 2.341 58.136 55.803 -0.015 0.000 0.844 313 Q CB -0.188 28.553 28.738 0.006 0.000 0.898 313 Q HN 0.775 nan 8.270 nan 0.000 0.426 314 K N 0.224 120.631 120.400 0.013 0.000 2.009 314 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 314 K C 2.127 178.730 176.600 0.005 0.000 1.049 314 K CA 1.391 57.685 56.287 0.011 0.000 0.929 314 K CB -0.187 32.323 32.500 0.018 0.000 0.714 314 K HN 0.272 nan 8.250 nan 0.000 0.440 315 L N 0.189 121.415 121.223 0.006 0.000 2.131 315 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 315 L C 2.218 179.086 176.870 -0.003 0.000 1.092 315 L CA 1.082 55.924 54.840 0.004 0.000 0.759 315 L CB -0.299 41.765 42.059 0.009 0.000 0.903 315 L HN 0.282 nan 8.230 nan 0.000 0.435 316 A N -0.866 121.946 122.820 -0.013 0.000 2.275 316 A HA -0.051 4.269 4.320 -0.001 0.000 0.212 316 A C 1.748 179.321 177.584 -0.019 0.000 1.201 316 A CA 0.339 52.363 52.037 -0.022 0.000 0.843 316 A CB -0.456 18.519 19.000 -0.041 0.000 0.873 316 A HN 0.371 nan 8.150 nan 0.000 0.492 317 N N 1.790 120.483 118.700 -0.012 0.000 2.137 317 N HA -0.185 4.555 4.740 -0.001 0.000 0.190 317 N C 1.143 176.647 175.510 -0.010 0.000 1.017 317 N CA 1.966 55.010 53.050 -0.010 0.000 0.859 317 N CB -0.275 38.209 38.487 -0.004 0.000 1.002 317 N HN 0.472 nan 8.380 nan 0.000 0.428 318 N N 0.050 118.744 118.700 -0.009 0.000 2.515 318 N HA -0.007 4.733 4.740 -0.001 0.000 0.185 318 N C 1.343 176.846 175.510 -0.012 0.000 1.109 318 N CA 0.722 53.767 53.050 -0.009 0.000 0.903 318 N CB 0.266 38.749 38.487 -0.006 0.000 0.969 318 N HN 0.666 nan 8.380 nan 0.000 0.450 319 I N -3.921 116.640 120.570 -0.015 0.000 4.139 319 I HA 0.278 4.447 4.170 -0.001 0.000 0.335 319 I C -0.126 175.977 176.117 -0.022 0.000 1.327 319 I CA -0.052 61.236 61.300 -0.019 0.000 1.112 319 I CB 0.259 38.247 38.000 -0.020 0.000 1.058 319 I HN -0.225 nan 8.210 nan 0.000 0.396 320 M N 2.453 122.039 119.600 -0.023 0.000 2.080 320 M HA 0.323 4.803 4.480 -0.001 0.000 0.350 320 M C 0.060 176.349 176.300 -0.018 0.000 1.173 320 M CA 0.076 55.362 55.300 -0.024 0.000 1.052 320 M CB 0.738 33.320 32.600 -0.029 0.000 1.577 320 M HN 0.130 nan 8.290 nan 0.000 0.455 321 N N 1.359 120.047 118.700 -0.019 0.000 2.395 321 N HA 0.021 4.761 4.740 -0.001 0.000 0.175 321 N C 0.126 175.629 175.510 -0.012 0.000 1.029 321 N CA 0.717 53.756 53.050 -0.018 0.000 0.897 321 N CB 0.440 38.912 38.487 -0.025 0.000 0.991 321 N HN 0.435 nan 8.380 nan 0.000 0.441 322 K N 1.099 121.495 120.400 -0.006 0.000 2.098 322 K HA 0.214 4.534 4.320 -0.001 0.000 0.257 322 K C 1.049 177.655 176.600 0.011 0.000 0.999 322 K CA -0.352 55.938 56.287 0.005 0.000 0.924 322 K CB 1.055 33.570 32.500 0.025 0.000 1.028 322 K HN -0.173 nan 8.250 nan 0.000 0.466 323 K N 1.086 121.495 120.400 0.014 0.000 2.365 323 K HA 0.044 4.363 4.320 -0.001 0.000 0.197 323 K C -0.018 176.598 176.600 0.026 0.000 1.042 323 K CA 0.715 57.011 56.287 0.015 0.000 0.987 323 K CB 0.416 32.923 32.500 0.012 0.000 0.779 323 K HN 0.540 nan 8.250 nan 0.000 0.484 324 E N -0.159 120.068 120.200 0.046 0.000 2.222 324 E HA 0.205 4.555 4.350 -0.001 0.000 0.267 324 E C -1.265 175.370 176.600 0.059 0.000 0.884 324 E CA -0.512 55.925 56.400 0.061 0.000 0.764 324 E CB 2.340 32.098 29.700 0.097 0.000 1.169 324 E HN -0.080 nan 8.360 nan 0.000 0.413 325 C N 4.286 123.594 119.300 0.013 0.000 2.346 325 C HA 0.450 4.910 4.460 -0.001 0.000 0.326 325 C C -0.892 174.051 174.990 -0.078 0.000 1.224 325 C CA -0.611 58.380 59.018 -0.045 0.000 1.408 325 C CB -0.244 27.460 27.740 -0.060 0.000 2.089 325 C HN 0.649 nan 8.230 nan 0.000 0.456 326 L N 5.959 127.082 121.223 -0.166 0.000 2.281 326 L HA 0.436 4.775 4.340 -0.001 0.000 0.285 326 L C -0.356 176.439 176.870 -0.127 0.000 1.074 326 L CA 0.264 55.009 54.840 -0.157 0.000 0.817 326 L CB 0.461 42.338 42.059 -0.304 0.000 1.168 326 L HN 0.716 nan 8.230 nan 0.000 0.434 327 F N 6.096 125.911 119.950 -0.225 0.000 2.313 327 F HA 0.418 4.945 4.527 -0.001 0.000 0.369 327 F C -0.543 175.157 175.800 -0.166 0.000 1.109 327 F CA -0.909 56.946 58.000 -0.240 0.000 1.132 327 F CB 0.472 39.239 39.000 -0.389 0.000 1.291 327 F HN 0.251 nan 8.300 nan 0.000 0.496 328 L N 5.798 127.143 121.223 0.202 0.000 2.255 328 L HA 0.333 4.673 4.340 -0.001 0.000 0.289 328 L C -0.661 176.325 176.870 0.193 0.000 1.046 328 L CA -0.417 54.497 54.840 0.122 0.000 0.816 328 L CB 0.766 42.822 42.059 -0.005 0.000 1.197 328 L HN 0.475 nan 8.230 nan 0.000 0.427 329 D N 1.467 121.955 120.400 0.147 0.000 2.391 329 D HA 0.221 4.860 4.640 -0.001 0.000 0.245 329 D C 0.669 176.998 176.300 0.048 0.000 1.069 329 D CA -0.254 53.813 54.000 0.112 0.000 0.831 329 D CB 2.132 42.926 40.800 -0.009 0.000 1.204 329 D HN 0.562 nan 8.370 nan 0.000 0.503 330 T N -0.197 114.384 114.554 0.044 0.000 3.134 330 T HA 0.303 4.653 4.350 -0.001 0.000 0.260 330 T C 0.304 175.004 174.700 0.001 0.000 1.027 330 T CA -0.204 61.908 62.100 0.020 0.000 0.913 330 T CB -0.037 68.845 68.868 0.025 0.000 1.046 330 T HN 0.066 nan 8.240 nan 0.000 0.553 331 V N 1.778 121.692 119.914 -0.000 0.000 2.604 331 V HA 0.393 4.512 4.120 -0.001 0.000 0.305 331 V C -0.325 175.749 176.094 -0.032 0.000 1.043 331 V CA -1.292 60.996 62.300 -0.019 0.000 0.888 331 V CB 1.915 33.732 31.823 -0.010 0.000 0.995 331 V HN 0.372 nan 8.190 nan 0.000 0.429 332 D N 2.768 123.144 120.400 -0.040 0.000 2.378 332 D HA 0.185 4.824 4.640 -0.001 0.000 0.238 332 D C 1.245 177.510 176.300 -0.058 0.000 1.180 332 D CA 0.564 54.535 54.000 -0.049 0.000 0.895 332 D CB 1.186 41.959 40.800 -0.044 0.000 1.192 332 D HN 0.672 nan 8.370 nan 0.000 0.438 333 K N 1.193 121.548 120.400 -0.075 0.000 2.032 333 K HA -0.223 4.096 4.320 -0.001 0.000 0.209 333 K C 1.775 178.338 176.600 -0.062 0.000 1.048 333 K CA 2.210 58.444 56.287 -0.087 0.000 0.927 333 K CB -1.696 30.737 32.500 -0.111 0.000 0.712 333 K HN 0.662 nan 8.250 nan 0.000 0.441 334 N N 0.900 119.568 118.700 -0.054 0.000 2.373 334 N HA 0.053 4.792 4.740 -0.001 0.000 0.181 334 N C 0.956 176.445 175.510 -0.036 0.000 1.082 334 N CA 0.546 53.570 53.050 -0.043 0.000 0.885 334 N CB 0.106 38.568 38.487 -0.041 0.000 0.977 334 N HN 0.814 nan 8.380 nan 0.000 0.462 335 E N 1.677 121.855 120.200 -0.037 0.000 2.414 335 E HA 0.075 4.425 4.350 -0.001 0.000 0.263 335 E C -2.271 174.312 176.600 -0.028 0.000 1.000 335 E CA -1.514 54.867 56.400 -0.033 0.000 0.914 335 E CB 0.658 30.335 29.700 -0.038 0.000 0.948 335 E HN 0.277 nan 8.360 nan 0.000 0.444 336 P HA -0.002 nan 4.420 nan 0.000 0.271 336 P C -0.446 176.844 177.300 -0.017 0.000 1.216 336 P CA 0.292 63.382 63.100 -0.017 0.000 0.776 336 P CB 0.745 32.440 31.700 -0.010 0.000 0.881 337 E N 1.098 121.293 120.200 -0.008 0.000 2.285 337 E HA 0.021 4.371 4.350 -0.001 0.000 0.194 337 E C 0.809 177.396 176.600 -0.020 0.000 0.997 337 E CA 0.131 56.522 56.400 -0.014 0.000 0.845 337 E CB 0.018 29.715 29.700 -0.005 0.000 0.782 337 E HN 0.568 nan 8.360 nan 0.000 0.491 338 A N 1.595 124.419 122.820 0.008 0.000 2.520 338 A HA -0.068 4.251 4.320 -0.001 0.000 0.235 338 A C -0.053 177.552 177.584 0.034 0.000 1.065 338 A CA -0.057 51.999 52.037 0.033 0.000 0.764 338 A CB 0.099 19.151 19.000 0.086 0.000 1.002 338 A HN 0.224 nan 8.150 nan 0.000 0.502 339 H N 2.036 121.098 119.070 -0.013 0.000 2.899 339 H HA 0.025 4.581 4.556 -0.000 0.000 0.303 339 H C 1.357 176.690 175.328 0.008 0.000 1.042 339 H CA 0.463 56.508 56.048 -0.005 0.000 1.479 339 H CB 0.888 30.646 29.762 -0.008 0.000 1.493 339 H HN 0.868 nan 8.280 nan 0.000 0.534 340 E N 5.148 125.376 120.200 0.047 0.000 2.333 340 E HA -0.206 4.144 4.350 -0.001 0.000 0.198 340 E C 1.586 178.285 176.600 0.166 0.000 1.007 340 E CA 0.666 57.114 56.400 0.080 0.000 0.845 340 E CB -0.112 29.585 29.700 -0.004 0.000 0.766 340 E HN 0.565 nan 8.360 nan 0.000 0.507 341 R N 0.585 121.293 120.500 0.346 0.000 2.236 341 R HA 0.148 4.488 4.340 -0.001 0.000 0.208 341 R C 0.646 177.008 176.300 0.104 0.000 1.036 341 R CA 0.019 56.235 56.100 0.193 0.000 1.001 341 R CB -0.042 30.350 30.300 0.153 0.000 0.896 341 R HN 0.135 nan 8.270 nan 0.000 0.464 342 I N 1.791 122.427 120.570 0.111 0.000 2.452 342 I HA -0.043 4.127 4.170 -0.001 0.000 0.287 342 I C -0.168 175.992 176.117 0.071 0.000 1.079 342 I CA -0.106 61.234 61.300 0.066 0.000 1.387 342 I CB 0.864 38.897 38.000 0.055 0.000 1.404 342 I HN -0.041 nan 8.210 nan 0.000 0.522 343 D N 7.279 127.717 120.400 0.064 0.000 2.402 343 D HA 0.091 4.731 4.640 -0.001 0.000 0.235 343 D C -0.323 176.014 176.300 0.061 0.000 1.226 343 D CA -0.127 53.910 54.000 0.061 0.000 0.918 343 D CB 0.424 41.259 40.800 0.059 0.000 1.043 343 D HN 0.401 nan 8.370 nan 0.000 0.506 344 Q N 1.738 121.577 119.800 0.066 0.000 2.259 344 Q HA 0.493 4.833 4.340 -0.001 0.000 0.249 344 Q C -0.341 175.689 176.000 0.050 0.000 0.914 344 Q CA -0.511 55.338 55.803 0.076 0.000 0.904 344 Q CB 1.543 30.355 28.738 0.124 0.000 1.213 344 Q HN 0.577 nan 8.270 nan 0.000 0.428 345 S N -0.037 115.678 115.700 0.025 0.000 2.607 345 S HA 0.701 5.171 4.470 -0.001 0.000 0.273 345 S C -1.399 173.164 174.600 -0.061 0.000 1.148 345 S CA -0.894 57.297 58.200 -0.016 0.000 0.833 345 S CB 1.847 65.025 63.200 -0.036 0.000 1.130 345 S HN 0.415 nan 8.310 nan 0.000 0.470 346 V N 1.206 121.077 119.914 -0.072 0.000 2.709 346 V HA 0.771 4.891 4.120 -0.001 0.000 0.308 346 V C -1.511 174.514 176.094 -0.115 0.000 1.062 346 V CA -0.550 61.691 62.300 -0.098 0.000 0.901 346 V CB 1.765 33.578 31.823 -0.018 0.000 1.003 346 V HN 0.958 nan 8.190 nan 0.000 0.425 347 V N 8.148 127.947 119.914 -0.192 0.000 2.350 347 V HA 0.521 4.641 4.120 -0.001 0.000 0.285 347 V C -0.159 175.960 176.094 0.043 0.000 1.014 347 V CA -0.334 61.919 62.300 -0.079 0.000 0.831 347 V CB 1.440 33.165 31.823 -0.163 0.000 1.000 347 V HN 0.734 nan 8.190 nan 0.000 0.433 348 I N 4.179 124.805 120.570 0.093 0.000 2.330 348 I HA 0.415 4.585 4.170 -0.001 0.000 0.289 348 I C 0.495 176.706 176.117 0.156 0.000 1.001 348 I CA 0.330 61.694 61.300 0.107 0.000 1.193 348 I CB 1.459 39.508 38.000 0.081 0.000 1.345 348 I HN 0.517 nan 8.210 nan 0.000 0.461 349 S N 4.252 120.050 115.700 0.164 0.000 2.722 349 S HA 0.298 4.768 4.470 -0.001 0.000 0.292 349 S C 0.972 175.647 174.600 0.125 0.000 1.135 349 S CA -0.751 57.568 58.200 0.199 0.000 1.003 349 S CB 1.770 65.115 63.200 0.241 0.000 1.067 349 S HN 0.545 nan 8.310 nan 0.000 0.546 350 E N 0.758 121.028 120.200 0.117 0.000 2.152 350 E HA 0.050 4.400 4.350 -0.001 0.000 0.192 350 E C -0.126 176.517 176.600 0.071 0.000 0.983 350 E CA 1.034 57.481 56.400 0.078 0.000 0.818 350 E CB 0.186 29.925 29.700 0.066 0.000 0.758 350 E HN 0.414 nan 8.360 nan 0.000 0.467 351 K N -0.394 120.061 120.400 0.092 0.000 2.375 351 K HA 0.186 4.505 4.320 -0.001 0.000 0.249 351 K C 0.395 177.045 176.600 0.082 0.000 0.942 351 K CA -0.530 55.810 56.287 0.088 0.000 0.806 351 K CB 1.648 34.211 32.500 0.105 0.000 1.227 351 K HN -0.168 nan 8.250 nan 0.000 0.430 352 F N 2.362 122.270 119.950 -0.069 0.000 2.091 352 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 352 F C 1.943 177.696 175.800 -0.079 0.000 1.103 352 F CA 2.378 60.310 58.000 -0.114 0.000 1.228 352 F CB -0.056 38.802 39.000 -0.236 0.000 0.984 352 F HN 0.728 nan 8.300 nan 0.000 0.477 353 A N 0.370 123.238 122.820 0.079 0.000 1.978 353 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 353 A C 1.887 179.285 177.584 -0.310 0.000 1.170 353 A CA 1.882 53.884 52.037 -0.059 0.000 0.636 353 A CB -0.966 18.084 19.000 0.085 0.000 0.810 353 A HN 0.553 nan 8.150 nan 0.000 0.448 354 N N 0.413 119.071 118.700 -0.070 0.000 2.364 354 N HA -0.083 4.657 4.740 -0.001 0.000 0.183 354 N C 1.709 177.183 175.510 -0.060 0.000 1.022 354 N CA 1.365 54.489 53.050 0.124 0.000 0.883 354 N CB -0.435 38.252 38.487 0.333 0.000 0.965 354 N HN 0.442 nan 8.380 nan 0.000 0.438 355 S N 0.643 116.201 115.700 -0.238 0.000 2.419 355 S HA 0.031 4.501 4.470 -0.001 0.000 0.233 355 S C 1.939 176.274 174.600 -0.441 0.000 1.016 355 S CA 0.442 58.463 58.200 -0.299 0.000 0.974 355 S CB -0.090 62.912 63.200 -0.330 0.000 0.786 355 S HN 0.317 nan 8.310 nan 0.000 0.492 356 I N 0.618 120.908 120.570 -0.468 0.000 2.179 356 I HA -0.195 3.975 4.170 -0.001 0.000 0.242 356 I C 1.815 177.702 176.117 -0.383 0.000 1.088 356 I CA 1.353 62.391 61.300 -0.435 0.000 1.357 356 I CB -0.451 37.264 38.000 -0.474 0.000 1.051 356 I HN 0.232 nan 8.210 nan 0.000 0.409 357 F N 1.071 120.966 119.950 -0.090 0.000 2.186 357 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 357 F C 2.646 178.320 175.800 -0.211 0.000 1.090 357 F CA 0.872 58.856 58.000 -0.028 0.000 1.307 357 F CB -1.477 37.625 39.000 0.170 0.000 1.019 357 F HN -0.013 nan 8.300 nan 0.000 0.489 358 A N 0.458 122.982 122.820 -0.492 0.000 1.883 358 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 358 A C 2.495 179.703 177.584 -0.627 0.000 1.186 358 A CA 2.176 53.620 52.037 -0.988 0.000 0.624 358 A CB -1.366 17.050 19.000 -0.973 0.000 0.822 358 A HN 0.315 nan 8.150 nan 0.000 0.444 359 A N -0.741 121.517 122.820 -0.938 0.000 1.902 359 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 359 A C 2.241 179.702 177.584 -0.205 0.000 1.181 359 A CA 1.803 53.304 52.037 -0.894 0.000 0.623 359 A CB -0.959 17.540 19.000 -0.836 0.000 0.818 359 A HN 0.413 nan 8.150 nan 0.000 0.443 360 V N 0.235 120.110 119.914 -0.066 0.000 2.343 360 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 360 V C 2.424 178.667 176.094 0.248 0.000 1.051 360 V CA 2.289 64.705 62.300 0.192 0.000 1.036 360 V CB -0.769 31.143 31.823 0.149 0.000 0.654 360 V HN 0.629 nan 8.190 nan 0.000 0.451 361 E N -0.777 119.512 120.200 0.148 0.000 2.107 361 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 361 E C 2.116 178.798 176.600 0.136 0.000 0.982 361 E CA 1.293 57.792 56.400 0.165 0.000 0.809 361 E CB -0.200 29.622 29.700 0.203 0.000 0.756 361 E HN 0.772 nan 8.360 nan 0.000 0.459 362 H N 1.064 120.162 119.070 0.047 0.000 2.321 362 H HA -0.075 4.480 4.556 -0.000 0.000 0.300 362 H C 1.998 177.312 175.328 -0.024 0.000 1.087 362 H CA 1.743 57.833 56.048 0.069 0.000 1.319 362 H CB -0.076 29.815 29.762 0.214 0.000 1.379 362 H HN 0.040 nan 8.280 nan 0.000 0.501 363 I N 0.223 120.806 120.570 0.022 0.000 2.286 363 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 363 I C 2.610 178.486 176.117 -0.403 0.000 1.115 363 I CA 1.367 62.530 61.300 -0.228 0.000 1.392 363 I CB -0.286 37.519 38.000 -0.324 0.000 1.065 363 I HN 0.290 nan 8.210 nan 0.000 0.418 364 K N 1.341 121.682 120.400 -0.099 0.000 2.057 364 K HA -0.260 4.060 4.320 -0.001 0.000 0.207 364 K C 2.237 178.785 176.600 -0.088 0.000 1.049 364 K CA 1.621 57.945 56.287 0.062 0.000 0.931 364 K CB -0.029 32.624 32.500 0.255 0.000 0.714 364 K HN 0.124 nan 8.250 nan 0.000 0.440 365 K N 0.058 120.376 120.400 -0.137 0.000 2.057 365 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 365 K C 2.137 178.557 176.600 -0.301 0.000 1.050 365 K CA 1.253 57.435 56.287 -0.176 0.000 0.935 365 K CB 0.131 32.538 32.500 -0.154 0.000 0.715 365 K HN 0.107 nan 8.250 nan 0.000 0.439 366 Q N 0.594 120.090 119.800 -0.507 0.000 2.119 366 Q HA -0.109 4.230 4.340 -0.001 0.000 0.201 366 Q C 2.175 177.811 176.000 -0.607 0.000 0.972 366 Q CA 1.226 56.606 55.803 -0.704 0.000 0.847 366 Q CB -0.142 27.834 28.738 -1.271 0.000 0.903 366 Q HN 0.445 nan 8.270 nan 0.000 0.433 367 I N 0.767 121.038 120.570 -0.498 0.000 2.226 367 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 367 I C 2.589 178.615 176.117 -0.153 0.000 1.100 367 I CA 1.151 62.295 61.300 -0.260 0.000 1.374 367 I CB -0.231 37.668 38.000 -0.168 0.000 1.057 367 I HN 0.187 nan 8.210 nan 0.000 0.413 368 K N 1.216 121.533 120.400 -0.138 0.000 1.984 368 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 368 K C 1.961 178.503 176.600 -0.096 0.000 1.046 368 K CA 1.653 57.889 56.287 -0.086 0.000 0.934 368 K CB -0.052 32.409 32.500 -0.065 0.000 0.717 368 K HN 0.297 nan 8.250 nan 0.000 0.438 369 E N -0.016 120.105 120.200 -0.131 0.000 2.150 369 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 369 E C 1.735 178.267 176.600 -0.113 0.000 0.985 369 E CA 0.914 57.245 56.400 -0.115 0.000 0.814 369 E CB 0.111 29.733 29.700 -0.131 0.000 0.752 369 E HN 0.273 nan 8.360 nan 0.000 0.466 370 R N 0.775 121.187 120.500 -0.145 0.000 2.359 370 R HA 0.009 4.348 4.340 -0.001 0.000 0.231 370 R C -0.132 176.126 176.300 -0.070 0.000 0.913 370 R CA 0.141 56.169 56.100 -0.120 0.000 1.075 370 R CB 0.174 30.380 30.300 -0.156 0.000 1.087 370 R HN -0.003 nan 8.270 nan 0.000 0.515 371 D N 0.820 121.184 120.400 -0.061 0.000 2.689 371 D HA -0.209 4.431 4.640 -0.001 0.000 0.237 371 D C -0.506 175.788 176.300 -0.011 0.000 1.148 371 D CA 1.167 55.149 54.000 -0.031 0.000 0.656 371 D CB -1.214 39.573 40.800 -0.022 0.000 1.050 371 D HN 0.252 nan 8.370 nan 0.000 0.426 372 S N -1.960 113.733 115.700 -0.011 0.000 3.127 372 S HA -0.285 4.185 4.470 -0.001 0.000 0.281 372 S C 0.227 174.873 174.600 0.076 0.000 1.293 372 S CA 0.783 59.003 58.200 0.033 0.000 1.156 372 S CB -1.180 62.041 63.200 0.036 0.000 1.389 372 S HN 0.640 nan 8.310 nan 0.000 0.672 373 N N 1.403 120.139 118.700 0.059 0.000 3.050 373 N HA 0.357 5.097 4.740 -0.001 0.000 0.289 373 N C -0.875 174.744 175.510 0.182 0.000 1.209 373 N CA 0.236 53.344 53.050 0.096 0.000 1.154 373 N CB -0.019 38.490 38.487 0.038 0.000 1.444 373 N HN 0.519 nan 8.380 nan 0.000 0.529 374 Y N 0.619 120.971 120.300 0.087 0.000 2.332 374 Y HA 0.314 4.864 4.550 -0.000 0.000 0.325 374 Y C -0.901 175.118 175.900 0.200 0.000 1.054 374 Y CA -1.184 57.009 58.100 0.155 0.000 1.119 374 Y CB 1.179 39.645 38.460 0.009 0.000 1.168 374 Y HN 0.032 nan 8.280 nan 0.000 0.439 375 K N 4.881 125.291 120.400 0.016 0.000 2.450 375 K HA 0.906 5.226 4.320 -0.001 0.000 0.257 375 K C -1.697 174.676 176.600 -0.379 0.000 0.953 375 K CA -0.523 55.608 56.287 -0.258 0.000 0.844 375 K CB 0.926 33.191 32.500 -0.392 0.000 1.103 375 K HN 0.734 nan 8.250 nan 0.000 0.429 376 A N 4.658 127.279 122.820 -0.332 0.000 2.539 376 A HA 0.693 5.013 4.320 -0.001 0.000 0.296 376 A C -1.308 176.221 177.584 -0.091 0.000 1.073 376 A CA -0.839 51.028 52.037 -0.283 0.000 0.700 376 A CB 1.003 19.663 19.000 -0.567 0.000 1.296 376 A HN 0.691 nan 8.150 nan 0.000 0.405 377 I N 1.591 122.122 120.570 -0.065 0.000 2.465 377 I HA 0.486 4.655 4.170 -0.001 0.000 0.291 377 I C -0.822 175.204 176.117 -0.152 0.000 1.014 377 I CA -0.422 60.765 61.300 -0.188 0.000 1.093 377 I CB 1.891 39.789 38.000 -0.170 0.000 1.267 377 I HN 0.638 nan 8.210 nan 0.000 0.431 378 I N 6.014 126.447 120.570 -0.228 0.000 2.418 378 I HA 0.449 4.618 4.170 -0.001 0.000 0.287 378 I C -1.214 174.810 176.117 -0.155 0.000 1.008 378 I CA -0.324 60.932 61.300 -0.074 0.000 1.104 378 I CB 0.919 38.916 38.000 -0.004 0.000 1.264 378 I HN 0.311 nan 8.210 nan 0.000 0.438 379 F N 6.385 126.397 119.950 0.104 0.000 2.379 379 F HA 0.765 5.292 4.527 -0.000 0.000 0.332 379 F C 0.606 176.500 175.800 0.158 0.000 1.096 379 F CA -0.131 57.939 58.000 0.117 0.000 1.105 379 F CB 1.692 40.758 39.000 0.110 0.000 1.189 379 F HN 0.485 nan 8.300 nan 0.000 0.515 380 A N 3.116 126.157 122.820 0.368 0.000 2.566 380 A HA 0.709 5.029 4.320 -0.001 0.000 0.292 380 A C -2.380 175.392 177.584 0.314 0.000 1.112 380 A CA -1.408 50.859 52.037 0.383 0.000 0.707 380 A CB 1.359 20.656 19.000 0.495 0.000 1.302 380 A HN 0.467 nan 8.150 nan 0.000 0.409 381 P HA 0.075 nan 4.420 nan 0.000 0.221 381 P C 0.560 177.934 177.300 0.124 0.000 1.155 381 P CA 1.655 64.842 63.100 0.146 0.000 0.812 381 P CB 0.147 31.899 31.700 0.086 0.000 0.801 382 T N -5.203 109.460 114.554 0.182 0.000 2.901 382 T HA 0.376 4.726 4.350 -0.001 0.000 0.293 382 T C 0.961 175.729 174.700 0.114 0.000 1.084 382 T CA -0.754 61.420 62.100 0.124 0.000 1.008 382 T CB 1.293 70.228 68.868 0.112 0.000 1.170 382 T HN -0.315 nan 8.240 nan 0.000 0.509 383 V N 1.555 121.469 119.914 0.002 0.000 2.261 383 V HA -0.143 3.977 4.120 -0.001 0.000 0.246 383 V C 2.807 178.809 176.094 -0.153 0.000 1.047 383 V CA 1.904 64.096 62.300 -0.181 0.000 1.015 383 V CB -0.803 30.866 31.823 -0.256 0.000 0.642 383 V HN 0.927 nan 8.190 nan 0.000 0.446 384 K N -0.974 119.407 120.400 -0.031 0.000 2.063 384 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 384 K C 2.073 178.757 176.600 0.140 0.000 1.048 384 K CA 1.948 58.253 56.287 0.031 0.000 0.928 384 K CB -0.331 32.199 32.500 0.049 0.000 0.713 384 K HN 0.440 nan 8.250 nan 0.000 0.442 385 F N 1.729 121.720 119.950 0.069 0.000 2.206 385 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 385 F C 2.152 178.070 175.800 0.198 0.000 1.090 385 F CA 1.315 59.419 58.000 0.173 0.000 1.323 385 F CB -0.313 38.798 39.000 0.186 0.000 1.028 385 F HN -0.084 nan 8.300 nan 0.000 0.492 386 T N -1.050 113.608 114.554 0.172 0.000 2.720 386 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 386 T C 2.271 176.987 174.700 0.027 0.000 1.037 386 T CA 1.703 63.852 62.100 0.082 0.000 1.144 386 T CB -0.647 68.303 68.868 0.137 0.000 0.864 386 T HN 0.291 nan 8.240 nan 0.000 0.444 387 S N 0.289 116.018 115.700 0.049 0.000 2.368 387 S HA -0.102 4.368 4.470 -0.001 0.000 0.225 387 S C 1.726 176.355 174.600 0.048 0.000 1.030 387 S CA 1.045 59.293 58.200 0.081 0.000 0.999 387 S CB -0.538 62.709 63.200 0.079 0.000 0.844 387 S HN 0.459 nan 8.310 nan 0.000 0.459 388 F N 2.017 121.885 119.950 -0.137 0.000 2.069 388 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 388 F C 1.878 177.517 175.800 -0.269 0.000 1.113 388 F CA 1.551 59.436 58.000 -0.192 0.000 1.214 388 F CB -0.845 38.017 39.000 -0.230 0.000 0.978 388 F HN 0.284 nan 8.300 nan 0.000 0.474 389 L N 0.100 121.036 121.223 -0.478 0.000 2.079 389 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 389 L C 2.603 179.290 176.870 -0.305 0.000 1.081 389 L CA 1.946 56.480 54.840 -0.511 0.000 0.752 389 L CB -1.381 40.422 42.059 -0.426 0.000 0.896 389 L HN 0.487 nan 8.230 nan 0.000 0.433 390 C N -1.292 117.897 119.300 -0.186 0.000 2.429 390 C HA -0.148 4.311 4.460 -0.001 0.000 0.277 390 C C 3.017 177.929 174.990 -0.130 0.000 1.262 390 C CA 1.306 60.257 59.018 -0.111 0.000 1.733 390 C CB -1.026 26.688 27.740 -0.043 0.000 2.010 390 C HN 0.705 nan 8.230 nan 0.000 0.483 391 S N 0.664 116.260 115.700 -0.173 0.000 2.356 391 S HA -0.112 4.358 4.470 -0.001 0.000 0.223 391 S C 1.574 176.041 174.600 -0.222 0.000 1.032 391 S CA 1.829 59.928 58.200 -0.169 0.000 1.005 391 S CB -0.365 62.741 63.200 -0.158 0.000 0.867 391 S HN 0.661 nan 8.310 nan 0.000 0.449 392 I N 1.322 121.681 120.570 -0.352 0.000 2.226 392 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 392 I C 2.011 177.999 176.117 -0.216 0.000 1.100 392 I CA 1.136 62.243 61.300 -0.321 0.000 1.374 392 I CB -0.364 37.380 38.000 -0.426 0.000 1.057 392 I HN 0.232 nan 8.210 nan 0.000 0.413 393 L N 0.271 121.410 121.223 -0.140 0.000 2.141 393 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 393 L C 2.507 179.386 176.870 0.014 0.000 1.094 393 L CA 1.271 56.124 54.840 0.021 0.000 0.763 393 L CB -0.520 41.604 42.059 0.108 0.000 0.908 393 L HN 0.185 nan 8.230 nan 0.000 0.437 394 K N -0.002 120.372 120.400 -0.042 0.000 2.026 394 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 394 K C 1.935 178.490 176.600 -0.075 0.000 1.048 394 K CA 1.326 57.594 56.287 -0.032 0.000 0.929 394 K CB -0.158 32.319 32.500 -0.039 0.000 0.713 394 K HN 0.259 nan 8.250 nan 0.000 0.439 395 N N 1.040 119.666 118.700 -0.123 0.000 2.104 395 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 395 N C 1.593 176.972 175.510 -0.219 0.000 1.024 395 N CA 1.173 54.137 53.050 -0.143 0.000 0.853 395 N CB -0.092 38.308 38.487 -0.144 0.000 1.008 395 N HN 0.235 nan 8.380 nan 0.000 0.424 396 E N -0.658 119.315 120.200 -0.378 0.000 2.076 396 E HA 0.015 4.364 4.350 -0.001 0.000 0.190 396 E C 0.670 176.850 176.600 -0.700 0.000 0.979 396 E CA 0.812 56.769 56.400 -0.739 0.000 0.807 396 E CB 0.007 28.878 29.700 -1.381 0.000 0.761 396 E HN 0.375 nan 8.360 nan 0.000 0.454 397 F N -0.276 119.663 119.950 -0.018 0.000 2.798 397 F HA 0.267 4.794 4.527 -0.001 0.000 0.328 397 F C 1.798 177.597 175.800 -0.001 0.000 1.098 397 F CA -0.558 57.441 58.000 -0.003 0.000 1.172 397 F CB 0.158 39.165 39.000 0.012 0.000 1.072 397 F HN -0.167 nan 8.300 nan 0.000 0.555 398 K N 2.073 122.541 120.400 0.112 0.000 2.152 398 K HA -0.202 4.118 4.320 -0.001 0.000 0.206 398 K C 2.008 178.645 176.600 0.062 0.000 1.048 398 K CA 1.719 58.048 56.287 0.070 0.000 0.933 398 K CB 0.029 32.543 32.500 0.024 0.000 0.721 398 K HN 0.373 nan 8.250 nan 0.000 0.447 399 K N -0.511 119.923 120.400 0.057 0.000 2.283 399 K HA -0.118 4.202 4.320 -0.001 0.000 0.202 399 K C 0.733 177.373 176.600 0.066 0.000 1.048 399 K CA 1.616 57.932 56.287 0.048 0.000 0.948 399 K CB 0.193 32.713 32.500 0.032 0.000 0.742 399 K HN 0.128 nan 8.250 nan 0.000 0.458 400 D N 0.327 120.790 120.400 0.105 0.000 2.394 400 D HA 0.206 4.846 4.640 -0.001 0.000 0.226 400 D C 0.601 176.954 176.300 0.087 0.000 0.990 400 D CA 0.462 54.524 54.000 0.103 0.000 0.902 400 D CB 0.646 41.535 40.800 0.150 0.000 1.038 400 D HN 0.120 nan 8.370 nan 0.000 0.499 401 L N 0.812 122.094 121.223 0.099 0.000 2.465 401 L HA 0.337 4.676 4.340 -0.001 0.000 0.257 401 L C -2.653 174.256 176.870 0.066 0.000 0.988 401 L CA -2.007 52.880 54.840 0.078 0.000 0.827 401 L CB 3.050 45.156 42.059 0.079 0.000 1.397 401 L HN -0.278 nan 8.230 nan 0.000 0.410 402 P HA 0.220 nan 4.420 nan 0.000 0.271 402 P C -1.197 176.111 177.300 0.012 0.000 1.216 402 P CA -0.107 63.010 63.100 0.029 0.000 0.776 402 P CB 0.675 32.390 31.700 0.025 0.000 0.881 403 I N 3.898 124.464 120.570 -0.006 0.000 2.389 403 I HA 0.359 4.529 4.170 -0.001 0.000 0.288 403 I C 0.159 176.229 176.117 -0.080 0.000 0.999 403 I CA -0.649 60.628 61.300 -0.038 0.000 1.129 403 I CB 0.981 38.980 38.000 -0.002 0.000 1.288 403 I HN 0.205 nan 8.210 nan 0.000 0.444 404 L N 5.359 126.488 121.223 -0.156 0.000 2.322 404 L HA 0.490 4.830 4.340 -0.001 0.000 0.281 404 L C 0.235 177.006 176.870 -0.164 0.000 1.014 404 L CA -0.551 54.180 54.840 -0.182 0.000 0.815 404 L CB 2.241 44.122 42.059 -0.296 0.000 1.247 404 L HN 0.587 nan 8.230 nan 0.000 0.421 405 E N 3.224 123.367 120.200 -0.096 0.000 2.134 405 E HA 0.319 4.668 4.350 -0.001 0.000 0.278 405 E C -1.783 174.802 176.600 -0.024 0.000 0.959 405 E CA -0.577 55.797 56.400 -0.043 0.000 0.783 405 E CB 1.214 30.904 29.700 -0.015 0.000 1.095 405 E HN 0.356 nan 8.360 nan 0.000 0.399 406 F N 6.488 126.322 119.950 -0.194 0.000 2.577 406 F HA 0.368 4.895 4.527 -0.001 0.000 0.344 406 F C -1.378 174.377 175.800 -0.075 0.000 1.145 406 F CA -0.492 57.394 58.000 -0.189 0.000 0.996 406 F CB 0.466 39.367 39.000 -0.166 0.000 1.248 406 F HN 0.650 nan 8.300 nan 0.000 0.447 407 H N 1.117 120.144 119.070 -0.072 0.000 2.918 407 H HA 0.525 5.080 4.556 -0.001 0.000 0.303 407 H C 0.578 175.854 175.328 -0.086 0.000 1.380 407 H CA -0.745 55.198 56.048 -0.175 0.000 1.134 407 H CB 0.696 30.424 29.762 -0.055 0.000 1.842 407 H HN 0.360 nan 8.280 nan 0.000 0.533 408 G N -0.305 108.596 108.800 0.168 0.000 2.559 408 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.216 408 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.216 408 G C 0.646 175.654 174.900 0.181 0.000 1.126 408 G CA 0.197 45.371 45.100 0.123 0.000 0.778 408 G HN 0.398 nan 8.290 nan 0.000 0.543 409 K N 0.029 120.652 120.400 0.372 0.000 2.374 409 K HA 0.218 4.538 4.320 -0.001 0.000 0.196 409 K C 0.495 177.212 176.600 0.195 0.000 1.023 409 K CA -0.342 56.106 56.287 0.269 0.000 1.103 409 K CB 0.539 33.185 32.500 0.244 0.000 0.848 409 K HN 0.192 nan 8.250 nan 0.000 0.528 410 I N 3.032 123.625 120.570 0.040 0.000 2.588 410 I HA -0.042 4.127 4.170 -0.001 0.000 0.283 410 I C 1.278 177.415 176.117 0.034 0.000 1.119 410 I CA -0.006 61.265 61.300 -0.047 0.000 1.419 410 I CB 0.425 38.321 38.000 -0.174 0.000 1.394 410 I HN 0.095 nan 8.210 nan 0.000 0.562 411 T N 2.803 117.380 114.554 0.037 0.000 2.906 411 T HA -0.040 4.310 4.350 -0.001 0.000 0.320 411 T C 0.907 175.641 174.700 0.056 0.000 1.088 411 T CA -0.219 61.910 62.100 0.048 0.000 1.120 411 T CB 0.953 69.845 68.868 0.040 0.000 1.000 411 T HN 0.555 nan 8.240 nan 0.000 0.550 412 Q N 1.530 121.368 119.800 0.063 0.000 2.124 412 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 412 Q C 1.989 178.024 176.000 0.058 0.000 0.977 412 Q CA 1.764 57.610 55.803 0.072 0.000 0.850 412 Q CB -0.566 28.215 28.738 0.071 0.000 0.901 412 Q HN 0.777 nan 8.270 nan 0.000 0.429 413 N N -0.067 118.660 118.700 0.045 0.000 2.094 413 N HA -0.152 4.588 4.740 -0.001 0.000 0.191 413 N C 1.268 176.793 175.510 0.025 0.000 1.023 413 N CA 1.285 54.355 53.050 0.033 0.000 0.857 413 N CB -0.070 38.434 38.487 0.028 0.000 1.013 413 N HN 0.206 nan 8.380 nan 0.000 0.426 414 K N 0.772 121.187 120.400 0.025 0.000 2.116 414 K HA 0.080 4.400 4.320 -0.001 0.000 0.203 414 K C 2.081 178.684 176.600 0.005 0.000 1.052 414 K CA 0.411 56.703 56.287 0.009 0.000 0.952 414 K CB -0.153 32.349 32.500 0.004 0.000 0.729 414 K HN 0.220 nan 8.250 nan 0.000 0.446 415 R N 0.412 120.942 120.500 0.049 0.000 2.094 415 R HA -0.113 4.226 4.340 -0.001 0.000 0.239 415 R C 2.381 178.682 176.300 0.003 0.000 1.137 415 R CA 2.110 58.265 56.100 0.091 0.000 0.943 415 R CB -0.574 29.864 30.300 0.229 0.000 0.850 415 R HN 0.156 nan 8.270 nan 0.000 0.433 416 T N 0.363 114.935 114.554 0.030 0.000 2.746 416 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 416 T C 2.029 176.725 174.700 -0.006 0.000 1.039 416 T CA 1.726 63.836 62.100 0.016 0.000 1.142 416 T CB -0.237 68.649 68.868 0.030 0.000 0.866 416 T HN 0.447 nan 8.240 nan 0.000 0.444 417 S N 2.603 118.298 115.700 -0.008 0.000 2.383 417 S HA -0.082 4.388 4.470 -0.001 0.000 0.227 417 S C 2.170 176.751 174.600 -0.031 0.000 1.026 417 S CA 1.220 59.413 58.200 -0.012 0.000 0.981 417 S CB -0.737 62.459 63.200 -0.007 0.000 0.818 417 S HN 0.528 nan 8.310 nan 0.000 0.472 418 L N 0.804 121.984 121.223 -0.070 0.000 2.156 418 L HA 0.213 4.553 4.340 -0.001 0.000 0.208 418 L C 2.242 179.034 176.870 -0.129 0.000 1.095 418 L CA 1.009 55.777 54.840 -0.119 0.000 0.770 418 L CB -1.154 40.796 42.059 -0.181 0.000 0.914 418 L HN 0.132 nan 8.230 nan 0.000 0.439 419 V N 0.542 120.374 119.914 -0.137 0.000 2.295 419 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 419 V C 2.886 179.059 176.094 0.132 0.000 1.049 419 V CA 2.288 64.605 62.300 0.028 0.000 1.024 419 V CB -0.784 31.039 31.823 0.001 0.000 0.648 419 V HN 0.645 nan 8.190 nan 0.000 0.447 420 K N 0.350 120.781 120.400 0.051 0.000 2.044 420 K HA -0.277 4.043 4.320 -0.001 0.000 0.210 420 K C 2.371 179.003 176.600 0.053 0.000 1.049 420 K CA 2.180 58.496 56.287 0.047 0.000 0.927 420 K CB -0.239 32.274 32.500 0.021 0.000 0.713 420 K HN 0.371 nan 8.250 nan 0.000 0.443 421 R N -0.625 119.900 120.500 0.041 0.000 2.066 421 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 421 R C 2.165 178.502 176.300 0.063 0.000 1.131 421 R CA 1.623 57.745 56.100 0.037 0.000 0.955 421 R CB -0.407 29.906 30.300 0.021 0.000 0.851 421 R HN 0.271 nan 8.270 nan 0.000 0.432 422 F N 1.645 121.533 119.950 -0.104 0.000 2.325 422 F HA 0.033 4.559 4.527 -0.001 0.000 0.299 422 F C 1.713 177.500 175.800 -0.022 0.000 1.090 422 F CA 1.201 59.091 58.000 -0.184 0.000 1.392 422 F CB 0.104 38.812 39.000 -0.487 0.000 1.053 422 F HN -0.044 nan 8.300 nan 0.000 0.521 423 K N 0.098 120.606 120.400 0.181 0.000 2.057 423 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 423 K C 2.029 178.606 176.600 -0.039 0.000 1.049 423 K CA 1.640 58.005 56.287 0.131 0.000 0.931 423 K CB -0.119 32.456 32.500 0.125 0.000 0.714 423 K HN 0.225 nan 8.250 nan 0.000 0.440 424 K N 0.570 120.946 120.400 -0.039 0.000 2.167 424 K HA -0.018 4.302 4.320 -0.001 0.000 0.203 424 K C 0.093 176.634 176.600 -0.099 0.000 1.052 424 K CA 0.463 56.717 56.287 -0.055 0.000 0.956 424 K CB 0.046 32.531 32.500 -0.026 0.000 0.735 424 K HN 0.107 nan 8.250 nan 0.000 0.451 425 D N 1.516 121.831 120.400 -0.141 0.000 2.399 425 D HA -0.063 4.576 4.640 -0.001 0.000 0.241 425 D C 1.265 177.445 176.300 -0.200 0.000 1.133 425 D CA 0.195 54.109 54.000 -0.143 0.000 0.890 425 D CB 0.915 41.651 40.800 -0.107 0.000 1.201 425 D HN 0.169 nan 8.370 nan 0.000 0.432 426 E N 0.364 120.492 120.200 -0.120 0.000 2.299 426 E HA -0.072 4.277 4.350 -0.001 0.000 0.193 426 E C -0.017 176.526 176.600 -0.095 0.000 0.998 426 E CA 0.268 56.607 56.400 -0.101 0.000 0.851 426 E CB 0.079 29.759 29.700 -0.033 0.000 0.795 426 E HN 0.281 nan 8.360 nan 0.000 0.492 427 S N -1.524 114.126 115.700 -0.083 0.000 2.656 427 S HA 0.724 5.194 4.470 -0.001 0.000 0.273 427 S C -0.049 174.552 174.600 0.002 0.000 1.168 427 S CA -0.343 57.842 58.200 -0.024 0.000 0.817 427 S CB 1.929 65.160 63.200 0.051 0.000 1.146 427 S HN 0.682 nan 8.310 nan 0.000 0.475 428 G N -0.249 108.580 108.800 0.048 0.000 2.357 428 G HA2 0.304 4.264 3.960 -0.001 0.000 0.643 428 G HA3 0.304 4.264 3.960 -0.001 0.000 0.643 428 G C -1.809 173.150 174.900 0.098 0.000 1.358 428 G CA -0.673 44.490 45.100 0.106 0.000 0.986 428 G HN 1.081 nan 8.290 nan 0.000 0.620 429 I N 0.453 121.014 120.570 -0.015 0.000 2.418 429 I HA 0.444 4.613 4.170 -0.001 0.000 0.287 429 I C -0.292 175.613 176.117 -0.353 0.000 1.008 429 I CA -0.854 60.359 61.300 -0.146 0.000 1.104 429 I CB 1.766 39.706 38.000 -0.101 0.000 1.264 429 I HN 0.487 nan 8.210 nan 0.000 0.438 430 L N 8.688 129.522 121.223 -0.648 0.000 2.257 430 L HA 0.474 4.813 4.340 -0.001 0.000 0.290 430 L C -0.589 176.011 176.870 -0.449 0.000 1.044 430 L CA -0.163 54.184 54.840 -0.822 0.000 0.810 430 L CB 1.231 42.405 42.059 -1.475 0.000 1.193 430 L HN 0.317 nan 8.230 nan 0.000 0.425 431 V N 5.383 125.126 119.914 -0.284 0.000 2.347 431 V HA 0.560 4.680 4.120 -0.001 0.000 0.280 431 V C 0.028 176.065 176.094 -0.095 0.000 1.021 431 V CA -0.389 61.811 62.300 -0.167 0.000 0.847 431 V CB 0.697 32.463 31.823 -0.094 0.000 0.990 431 V HN 1.026 nan 8.190 nan 0.000 0.444 432 C N 1.957 121.181 119.300 -0.127 0.000 3.241 432 C HA 0.902 5.361 4.460 -0.001 0.000 0.312 432 C C 0.537 175.556 174.990 0.048 0.000 1.350 432 C CA -0.207 58.778 59.018 -0.055 0.000 1.415 432 C CB 1.291 28.977 27.740 -0.090 0.000 1.770 432 C HN 0.875 nan 8.230 nan 0.000 0.466 433 T N -1.713 112.892 114.554 0.085 0.000 2.814 433 T HA 0.330 4.680 4.350 -0.001 0.000 0.284 433 T C 0.434 175.291 174.700 0.263 0.000 0.998 433 T CA 0.184 62.386 62.100 0.170 0.000 0.935 433 T CB 0.211 69.135 68.868 0.092 0.000 1.167 433 T HN 0.695 nan 8.240 nan 0.000 0.545 434 D N -0.230 120.300 120.400 0.217 0.000 2.392 434 D HA -0.024 4.615 4.640 -0.001 0.000 0.228 434 D C 1.894 178.266 176.300 0.120 0.000 1.003 434 D CA 0.108 54.218 54.000 0.183 0.000 0.917 434 D CB -0.510 40.341 40.800 0.085 0.000 0.890 434 D HN 0.357 nan 8.370 nan 0.000 0.532 435 V N 0.321 120.248 119.914 0.022 0.000 2.453 435 V HA -0.175 3.945 4.120 -0.001 0.000 0.252 435 V C 1.823 177.909 176.094 -0.012 0.000 1.068 435 V CA 2.182 64.434 62.300 -0.080 0.000 1.070 435 V CB -0.215 31.423 31.823 -0.308 0.000 0.664 435 V HN 0.318 nan 8.190 nan 0.000 0.461 436 G N -2.260 106.604 108.800 0.106 0.000 3.337 436 G HA2 0.348 4.308 3.960 -0.001 0.000 0.246 436 G HA3 0.348 4.308 3.960 -0.001 0.000 0.246 436 G C 1.307 176.555 174.900 0.581 0.000 1.131 436 G CA 0.584 45.940 45.100 0.426 0.000 0.773 436 G HN 0.646 nan 8.290 nan 0.000 0.544 437 A N 0.526 123.591 122.820 0.408 0.000 1.930 437 A HA 0.291 4.611 4.320 -0.001 0.000 0.215 437 A C 1.478 179.161 177.584 0.166 0.000 1.176 437 A CA 0.399 52.544 52.037 0.180 0.000 0.632 437 A CB 0.107 19.078 19.000 -0.049 0.000 0.819 437 A HN 0.302 nan 8.150 nan 0.000 0.445 438 R N -2.208 118.368 120.500 0.126 0.000 2.514 438 R HA 0.477 4.816 4.340 -0.001 0.000 0.301 438 R C 1.035 177.391 176.300 0.093 0.000 0.962 438 R CA 0.299 56.442 56.100 0.071 0.000 0.882 438 R CB 1.292 31.535 30.300 -0.095 0.000 1.143 438 R HN 0.489 nan 8.270 nan 0.000 0.452 439 G N 2.277 111.138 108.800 0.101 0.000 2.458 439 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.237 439 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.237 439 G C 0.265 175.151 174.900 -0.022 0.000 1.113 439 G CA -0.119 45.007 45.100 0.042 0.000 0.655 439 G HN 0.401 nan 8.290 nan 0.000 0.513 440 M N 1.707 121.292 119.600 -0.024 0.000 2.260 440 M HA 0.340 4.820 4.480 -0.001 0.000 0.348 440 M C -0.024 176.066 176.300 -0.351 0.000 1.342 440 M CA -0.134 55.021 55.300 -0.241 0.000 1.040 440 M CB 0.376 32.841 32.600 -0.224 0.000 1.810 440 M HN 0.368 nan 8.290 nan 0.000 0.453 441 D N 3.922 124.033 120.400 -0.481 0.000 2.472 441 D HA 0.385 5.025 4.640 -0.001 0.000 0.234 441 D C -1.555 174.519 176.300 -0.377 0.000 1.088 441 D CA -0.202 53.611 54.000 -0.312 0.000 0.882 441 D CB 0.012 40.688 40.800 -0.208 0.000 1.037 441 D HN 0.223 nan 8.370 nan 0.000 0.520 442 F N 4.117 124.066 119.950 -0.001 0.000 2.332 442 F HA 0.399 4.926 4.527 -0.000 0.000 0.368 442 F C -1.838 173.881 175.800 -0.135 0.000 1.110 442 F CA -2.592 55.368 58.000 -0.067 0.000 1.087 442 F CB 1.217 40.215 39.000 -0.002 0.000 1.235 442 F HN 0.159 nan 8.300 nan 0.000 0.470 443 P HA 0.038 nan 4.420 nan 0.000 0.266 443 P C -0.112 177.110 177.300 -0.131 0.000 1.195 443 P CA 0.225 63.290 63.100 -0.059 0.000 0.768 443 P CB 0.386 32.052 31.700 -0.057 0.000 0.838 444 N N -0.871 117.754 118.700 -0.126 0.000 2.735 444 N HA -0.128 4.612 4.740 -0.001 0.000 0.248 444 N C -0.703 174.586 175.510 -0.369 0.000 1.083 444 N CA 0.466 53.394 53.050 -0.203 0.000 0.703 444 N CB -1.877 36.499 38.487 -0.185 0.000 1.005 444 N HN 0.153 nan 8.380 nan 0.000 0.550 445 V N 0.757 120.523 119.914 -0.247 0.000 2.521 445 V HA -0.016 4.104 4.120 -0.001 0.000 0.286 445 V C 1.785 177.759 176.094 -0.200 0.000 1.034 445 V CA 0.187 62.341 62.300 -0.244 0.000 1.045 445 V CB 0.809 32.611 31.823 -0.035 0.000 0.974 445 V HN 0.368 nan 8.190 nan 0.000 0.480 446 H N 2.109 121.160 119.070 -0.031 0.000 2.372 446 H HA 0.191 4.747 4.556 -0.000 0.000 0.301 446 H C 0.463 175.838 175.328 0.078 0.000 1.065 446 H CA 0.813 56.883 56.048 0.037 0.000 1.364 446 H CB 0.446 30.268 29.762 0.100 0.000 1.406 446 H HN 0.626 nan 8.280 nan 0.000 0.521 447 E N 0.477 120.781 120.200 0.174 0.000 2.331 447 E HA 0.363 4.713 4.350 -0.001 0.000 0.275 447 E C -1.387 175.293 176.600 0.134 0.000 0.895 447 E CA -0.610 55.905 56.400 0.191 0.000 0.753 447 E CB 3.542 33.446 29.700 0.340 0.000 1.216 447 E HN -0.142 nan 8.360 nan 0.000 0.434 448 V N 3.760 123.764 119.914 0.150 0.000 2.398 448 V HA 0.404 4.524 4.120 -0.001 0.000 0.286 448 V C -0.300 175.909 176.094 0.191 0.000 1.026 448 V CA -0.530 61.880 62.300 0.183 0.000 0.868 448 V CB 0.990 32.936 31.823 0.206 0.000 0.982 448 V HN 0.451 nan 8.190 nan 0.000 0.443 449 L N 5.116 126.477 121.223 0.230 0.000 2.334 449 L HA 0.663 5.003 4.340 -0.001 0.000 0.273 449 L C -0.423 176.650 176.870 0.337 0.000 1.013 449 L CA -0.607 54.399 54.840 0.277 0.000 0.816 449 L CB 1.886 44.134 42.059 0.315 0.000 1.278 449 L HN 0.565 nan 8.230 nan 0.000 0.431 450 Q N 3.220 123.229 119.800 0.348 0.000 2.304 450 Q HA 0.544 4.884 4.340 -0.001 0.000 0.270 450 Q C -1.153 175.057 176.000 0.350 0.000 1.035 450 Q CA -0.436 55.569 55.803 0.338 0.000 0.781 450 Q CB 3.171 32.059 28.738 0.250 0.000 1.261 450 Q HN 0.526 nan 8.270 nan 0.000 0.444 451 I N 2.712 123.451 120.570 0.282 0.000 2.297 451 I HA 0.452 4.621 4.170 -0.001 0.000 0.291 451 I C 0.784 177.011 176.117 0.184 0.000 1.033 451 I CA 0.184 61.596 61.300 0.187 0.000 1.253 451 I CB 0.587 38.679 38.000 0.155 0.000 1.396 451 I HN 0.895 nan 8.210 nan 0.000 0.476 452 G N 4.822 113.709 108.800 0.146 0.000 2.741 452 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.222 452 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.222 452 G C -0.355 174.599 174.900 0.090 0.000 1.364 452 G CA -0.410 44.845 45.100 0.258 0.000 0.866 452 G HN 0.822 nan 8.290 nan 0.000 0.555 453 V N -1.488 118.418 119.914 -0.014 0.000 2.785 453 V HA 0.797 4.917 4.120 -0.001 0.000 0.300 453 V C -1.273 174.708 176.094 -0.188 0.000 1.062 453 V CA -1.016 61.046 62.300 -0.396 0.000 1.029 453 V CB 1.247 32.714 31.823 -0.594 0.000 1.024 453 V HN 0.946 nan 8.190 nan 0.000 0.477 454 P HA 0.178 nan 4.420 nan 0.000 0.273 454 P C 0.792 178.155 177.300 0.105 0.000 1.250 454 P CA 0.086 63.199 63.100 0.022 0.000 0.793 454 P CB 0.770 32.529 31.700 0.100 0.000 1.011 455 S N -1.527 114.221 115.700 0.080 0.000 2.555 455 S HA -0.048 4.422 4.470 -0.001 0.000 0.230 455 S C 0.479 175.125 174.600 0.077 0.000 0.978 455 S CA 0.214 58.446 58.200 0.052 0.000 0.934 455 S CB -0.720 62.497 63.200 0.028 0.000 0.766 455 S HN 0.718 nan 8.310 nan 0.000 0.533 456 E N -1.201 119.112 120.200 0.187 0.000 2.388 456 E HA 0.339 4.689 4.350 -0.001 0.000 0.280 456 E C -0.003 176.828 176.600 0.384 0.000 1.019 456 E CA -0.941 55.587 56.400 0.212 0.000 0.806 456 E CB 0.278 30.042 29.700 0.107 0.000 1.246 456 E HN -0.036 nan 8.360 nan 0.000 0.443 457 L N 2.353 123.843 121.223 0.445 0.000 1.990 457 L HA -0.126 4.214 4.340 -0.001 0.000 0.213 457 L C 2.408 179.451 176.870 0.289 0.000 1.072 457 L CA 3.111 58.206 54.840 0.424 0.000 0.755 457 L CB -0.940 41.295 42.059 0.294 0.000 0.889 457 L HN 0.872 nan 8.230 nan 0.000 0.432 458 A N -0.772 122.188 122.820 0.234 0.000 1.986 458 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 458 A C 1.984 179.770 177.584 0.337 0.000 1.171 458 A CA 1.939 54.126 52.037 0.251 0.000 0.640 458 A CB -0.862 18.281 19.000 0.237 0.000 0.811 458 A HN 0.621 nan 8.150 nan 0.000 0.451 459 N N -1.768 117.099 118.700 0.278 0.000 2.520 459 N HA -0.102 4.637 4.740 -0.001 0.000 0.185 459 N C 1.179 176.779 175.510 0.150 0.000 1.068 459 N CA 0.900 54.075 53.050 0.209 0.000 0.911 459 N CB -0.548 37.994 38.487 0.093 0.000 0.961 459 N HN 0.720 nan 8.380 nan 0.000 0.446 460 Y N 1.079 121.457 120.300 0.131 0.000 2.145 460 Y HA -0.099 4.451 4.550 -0.001 0.000 0.286 460 Y C 1.896 177.819 175.900 0.039 0.000 1.145 460 Y CA 1.444 59.607 58.100 0.105 0.000 1.148 460 Y CB -0.219 38.346 38.460 0.175 0.000 0.981 460 Y HN -0.015 nan 8.280 nan 0.000 0.507 461 I N -0.547 120.079 120.570 0.093 0.000 2.226 461 I HA -0.338 3.832 4.170 -0.001 0.000 0.245 461 I C 2.364 178.365 176.117 -0.193 0.000 1.100 461 I CA 1.443 62.702 61.300 -0.068 0.000 1.374 461 I CB -0.566 37.395 38.000 -0.065 0.000 1.057 461 I HN 0.334 nan 8.210 nan 0.000 0.413 462 H N 0.660 119.709 119.070 -0.035 0.000 2.363 462 H HA -0.011 4.545 4.556 -0.001 0.000 0.301 462 H C 2.460 177.733 175.328 -0.092 0.000 1.074 462 H CA 1.084 57.113 56.048 -0.032 0.000 1.354 462 H CB -0.150 29.609 29.762 -0.004 0.000 1.397 462 H HN 0.282 nan 8.280 nan 0.000 0.516 463 R N 0.741 121.160 120.500 -0.135 0.000 2.115 463 R HA -0.151 4.189 4.340 -0.001 0.000 0.239 463 R C 2.662 178.891 176.300 -0.119 0.000 1.133 463 R CA 2.078 57.948 56.100 -0.384 0.000 0.935 463 R CB -0.467 29.401 30.300 -0.720 0.000 0.853 463 R HN 0.400 nan 8.270 nan 0.000 0.433 464 I N -2.558 117.877 120.570 -0.223 0.000 2.493 464 I HA 0.022 4.191 4.170 -0.001 0.000 0.254 464 I C 1.948 178.045 176.117 -0.034 0.000 1.160 464 I CA 1.660 62.875 61.300 -0.142 0.000 1.445 464 I CB -0.667 37.155 38.000 -0.296 0.000 1.086 464 I HN 0.062 nan 8.210 nan 0.000 0.433 465 G N 1.233 110.014 108.800 -0.033 0.000 2.708 465 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.210 465 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.210 465 G C 1.492 176.430 174.900 0.063 0.000 1.141 465 G CA -0.051 45.056 45.100 0.011 0.000 0.788 465 G HN 0.218 nan 8.290 nan 0.000 0.531 466 R N -0.078 120.501 120.500 0.131 0.000 2.189 466 R HA 0.045 4.384 4.340 -0.001 0.000 0.223 466 R C 1.406 177.787 176.300 0.136 0.000 1.092 466 R CA 0.333 56.553 56.100 0.200 0.000 0.989 466 R CB -0.953 29.565 30.300 0.362 0.000 0.876 466 R HN 0.358 nan 8.270 nan 0.000 0.457 467 T N -1.433 113.170 114.554 0.081 0.000 2.923 467 T HA 0.499 4.849 4.350 -0.001 0.000 0.281 467 T C -0.318 174.359 174.700 -0.039 0.000 0.995 467 T CA 0.138 62.256 62.100 0.030 0.000 0.985 467 T CB 0.904 69.800 68.868 0.048 0.000 1.114 467 T HN 0.264 nan 8.240 nan 0.000 0.548 468 A N 1.760 124.539 122.820 -0.069 0.000 2.739 468 A HA -0.143 4.177 4.320 -0.001 0.000 0.296 468 A C 0.316 177.752 177.584 -0.246 0.000 1.488 468 A CA 1.103 53.041 52.037 -0.166 0.000 0.746 468 A CB -2.009 16.854 19.000 -0.228 0.000 1.047 468 A HN 0.758 nan 8.150 nan 0.000 0.477 469 R N 0.237 120.657 120.500 -0.134 0.000 2.540 469 R HA 0.588 4.928 4.340 -0.001 0.000 0.287 469 R C 1.141 177.390 176.300 -0.085 0.000 0.980 469 R CA 0.026 56.061 56.100 -0.108 0.000 0.966 469 R CB 1.120 31.384 30.300 -0.060 0.000 1.106 469 R HN 1.508 nan 8.270 nan 0.000 0.480 470 S N 0.274 115.933 115.700 -0.069 0.000 3.336 470 S HA -0.225 4.245 4.470 -0.001 0.000 0.362 470 S C 0.943 175.524 174.600 -0.032 0.000 0.941 470 S CA 0.467 58.636 58.200 -0.051 0.000 1.297 470 S CB -1.885 61.282 63.200 -0.055 0.000 0.915 470 S HN 1.279 nan 8.310 nan 0.000 0.527 471 G N -0.137 108.646 108.800 -0.028 0.000 2.234 471 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.260 471 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.260 471 G C 0.192 175.082 174.900 -0.017 0.000 0.987 471 G CA 0.591 45.688 45.100 -0.005 0.000 0.625 471 G HN 0.829 nan 8.290 nan 0.000 0.532 472 K N 1.457 121.833 120.400 -0.040 0.000 2.107 472 K HA 0.511 4.831 4.320 -0.001 0.000 0.251 472 K C 0.883 177.461 176.600 -0.037 0.000 1.012 472 K CA 0.275 56.546 56.287 -0.026 0.000 0.920 472 K CB 0.943 33.427 32.500 -0.026 0.000 1.033 472 K HN 0.640 nan 8.250 nan 0.000 0.478 473 E N -0.790 119.411 120.200 0.001 0.000 2.351 473 E HA 0.671 5.021 4.350 -0.001 0.000 0.255 473 E C 0.281 176.894 176.600 0.022 0.000 1.188 473 E CA -0.654 55.755 56.400 0.014 0.000 0.940 473 E CB 1.122 30.848 29.700 0.043 0.000 1.094 473 E HN 0.764 nan 8.360 nan 0.000 0.474 474 G N -0.894 107.928 108.800 0.037 0.000 2.519 474 G HA2 0.491 4.451 3.960 -0.001 0.000 0.292 474 G HA3 0.491 4.451 3.960 -0.001 0.000 0.292 474 G C -1.106 173.837 174.900 0.072 0.000 1.507 474 G CA -0.335 44.800 45.100 0.058 0.000 0.806 474 G HN 0.750 nan 8.290 nan 0.000 0.523 475 S N -0.878 114.882 115.700 0.100 0.000 2.632 475 S HA 0.916 5.386 4.470 -0.001 0.000 0.289 475 S C -0.290 174.368 174.600 0.096 0.000 1.115 475 S CA -0.342 57.917 58.200 0.099 0.000 0.889 475 S CB 1.876 65.153 63.200 0.128 0.000 1.116 475 S HN 1.696 nan 8.310 nan 0.000 0.486 476 S N 0.003 115.744 115.700 0.069 0.000 2.540 476 S HA 0.807 5.277 4.470 -0.001 0.000 0.275 476 S C -1.419 173.177 174.600 -0.007 0.000 1.123 476 S CA -0.710 57.519 58.200 0.047 0.000 0.907 476 S CB 1.275 64.483 63.200 0.014 0.000 1.081 476 S HN 0.473 nan 8.310 nan 0.000 0.476 477 V N 2.743 122.614 119.914 -0.072 0.000 2.531 477 V HA 0.560 4.679 4.120 -0.001 0.000 0.301 477 V C -1.000 174.906 176.094 -0.312 0.000 1.034 477 V CA -0.667 61.449 62.300 -0.307 0.000 0.865 477 V CB 1.417 32.857 31.823 -0.638 0.000 0.995 477 V HN 0.915 nan 8.190 nan 0.000 0.424 478 L N 5.758 126.818 121.223 -0.271 0.000 2.262 478 L HA 0.639 4.978 4.340 -0.001 0.000 0.288 478 L C -1.017 175.692 176.870 -0.268 0.000 1.035 478 L CA 0.188 54.973 54.840 -0.091 0.000 0.820 478 L CB 0.476 42.617 42.059 0.136 0.000 1.204 478 L HN 0.466 nan 8.230 nan 0.000 0.424 479 F N 7.048 127.003 119.950 0.009 0.000 2.350 479 F HA 0.530 5.057 4.527 -0.001 0.000 0.365 479 F C 0.391 176.164 175.800 -0.045 0.000 1.122 479 F CA -0.475 57.497 58.000 -0.046 0.000 1.139 479 F CB 0.477 39.411 39.000 -0.109 0.000 1.220 479 F HN 0.418 nan 8.300 nan 0.000 0.499 480 I N 0.498 121.135 120.570 0.111 0.000 3.145 480 I HA 0.801 4.971 4.170 -0.001 0.000 0.313 480 I C -0.392 175.765 176.117 0.066 0.000 1.122 480 I CA -1.098 60.250 61.300 0.080 0.000 0.987 480 I CB 1.830 39.894 38.000 0.106 0.000 1.236 480 I HN 0.521 nan 8.210 nan 0.000 0.453 481 C N 1.158 120.490 119.300 0.054 0.000 2.345 481 C HA 0.554 5.014 4.460 -0.001 0.000 0.370 481 C C 1.776 176.794 174.990 0.047 0.000 1.209 481 C CA -0.430 58.619 59.018 0.052 0.000 2.133 481 C CB 1.619 29.385 27.740 0.045 0.000 2.293 481 C HN 0.896 nan 8.230 nan 0.000 0.544 482 K N 0.396 120.823 120.400 0.045 0.000 2.074 482 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 482 K C 1.290 177.907 176.600 0.028 0.000 1.048 482 K CA 2.342 58.654 56.287 0.043 0.000 0.926 482 K CB -0.812 31.711 32.500 0.038 0.000 0.713 482 K HN 0.851 nan 8.250 nan 0.000 0.444 483 D N 0.249 120.638 120.400 -0.019 0.000 2.371 483 D HA -0.064 4.576 4.640 -0.001 0.000 0.221 483 D C 1.187 177.386 176.300 -0.168 0.000 0.986 483 D CA 0.719 54.673 54.000 -0.076 0.000 0.899 483 D CB 0.035 40.757 40.800 -0.129 0.000 0.902 483 D HN 0.568 nan 8.370 nan 0.000 0.530 484 E N -0.093 120.051 120.200 -0.092 0.000 2.474 484 E HA 0.105 4.455 4.350 -0.001 0.000 0.195 484 E C 1.987 178.775 176.600 0.313 0.000 1.039 484 E CA -0.258 56.153 56.400 0.018 0.000 0.881 484 E CB 0.383 30.128 29.700 0.076 0.000 0.970 484 E HN 0.219 nan 8.360 nan 0.000 0.486 485 L N 1.174 122.520 121.223 0.204 0.000 2.127 485 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 485 L C -0.722 176.281 176.870 0.220 0.000 1.089 485 L CA 1.231 56.184 54.840 0.189 0.000 0.757 485 L CB -1.123 41.005 42.059 0.114 0.000 0.899 485 L HN 0.116 nan 8.230 nan 0.000 0.434 486 P HA -0.216 nan 4.420 nan 0.000 0.222 486 P C 1.421 178.827 177.300 0.176 0.000 1.147 486 P CA 1.127 64.368 63.100 0.235 0.000 0.790 486 P CB -0.065 31.821 31.700 0.310 0.000 0.780 487 F N 0.624 120.646 119.950 0.121 0.000 2.095 487 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 487 F C 1.894 177.598 175.800 -0.160 0.000 1.104 487 F CA 1.510 59.428 58.000 -0.137 0.000 1.232 487 F CB -0.902 37.999 39.000 -0.165 0.000 0.987 487 F HN -0.292 nan 8.300 nan 0.000 0.475 488 V N 0.983 120.824 119.914 -0.121 0.000 2.407 488 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 488 V C 2.515 178.467 176.094 -0.237 0.000 1.055 488 V CA 2.115 64.263 62.300 -0.253 0.000 1.049 488 V CB -0.757 31.034 31.823 -0.054 0.000 0.662 488 V HN 0.296 nan 8.190 nan 0.000 0.455 489 R N -0.087 120.339 120.500 -0.124 0.000 2.075 489 R HA -0.183 4.157 4.340 -0.001 0.000 0.232 489 R C 2.380 178.595 176.300 -0.141 0.000 1.126 489 R CA 1.584 57.626 56.100 -0.098 0.000 0.963 489 R CB -0.235 30.048 30.300 -0.028 0.000 0.858 489 R HN 0.477 nan 8.270 nan 0.000 0.435 490 E N 1.117 121.210 120.200 -0.180 0.000 2.150 490 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 490 E C 1.836 178.280 176.600 -0.259 0.000 0.985 490 E CA 0.865 57.158 56.400 -0.177 0.000 0.814 490 E CB -0.150 29.475 29.700 -0.126 0.000 0.752 490 E HN 0.227 nan 8.360 nan 0.000 0.466 491 L N 0.362 121.316 121.223 -0.447 0.000 2.042 491 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 491 L C 2.349 179.067 176.870 -0.253 0.000 1.076 491 L CA 1.714 56.290 54.840 -0.440 0.000 0.749 491 L CB -0.369 41.284 42.059 -0.676 0.000 0.893 491 L HN 0.244 nan 8.230 nan 0.000 0.432 492 E N -0.291 119.783 120.200 -0.211 0.000 2.047 492 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 492 E C 1.746 178.289 176.600 -0.096 0.000 0.987 492 E CA 1.219 57.541 56.400 -0.131 0.000 0.799 492 E CB -0.025 29.612 29.700 -0.105 0.000 0.752 492 E HN 0.478 nan 8.360 nan 0.000 0.449 493 D N 0.362 120.706 120.400 -0.094 0.000 2.097 493 D HA -0.086 4.554 4.640 -0.001 0.000 0.197 493 D C 1.777 178.042 176.300 -0.057 0.000 0.984 493 D CA 1.389 55.350 54.000 -0.064 0.000 0.826 493 D CB -0.096 40.671 40.800 -0.055 0.000 0.973 493 D HN 0.149 nan 8.370 nan 0.000 0.460 494 A N -0.046 122.733 122.820 -0.069 0.000 1.956 494 A HA 0.021 4.341 4.320 -0.001 0.000 0.212 494 A C 1.823 179.382 177.584 -0.041 0.000 1.188 494 A CA 0.792 52.801 52.037 -0.046 0.000 0.675 494 A CB 0.286 19.263 19.000 -0.039 0.000 0.845 494 A HN -0.069 nan 8.150 nan 0.000 0.455 495 K N -1.077 119.285 120.400 -0.063 0.000 2.402 495 K HA 0.118 4.438 4.320 -0.001 0.000 0.204 495 K C -0.072 176.500 176.600 -0.047 0.000 1.056 495 K CA 0.142 56.402 56.287 -0.045 0.000 1.069 495 K CB 0.427 32.901 32.500 -0.044 0.000 0.888 495 K HN 0.381 nan 8.250 nan 0.000 0.546 496 N N 1.223 119.887 118.700 -0.059 0.000 2.747 496 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 496 N C -1.044 174.436 175.510 -0.051 0.000 1.107 496 N CA 0.408 53.428 53.050 -0.050 0.000 0.707 496 N CB -1.517 36.949 38.487 -0.036 0.000 1.054 496 N HN 0.247 nan 8.380 nan 0.000 0.555 497 I N 0.537 121.061 120.570 -0.076 0.000 2.307 497 I HA 0.251 4.421 4.170 -0.001 0.000 0.289 497 I C 0.043 176.104 176.117 -0.094 0.000 1.021 497 I CA -0.864 60.394 61.300 -0.070 0.000 1.224 497 I CB 1.319 39.269 38.000 -0.083 0.000 1.376 497 I HN -0.187 nan 8.210 nan 0.000 0.470 498 V N 7.917 127.799 119.914 -0.054 0.000 2.334 498 V HA 0.366 4.486 4.120 -0.001 0.000 0.281 498 V C 0.269 176.346 176.094 -0.028 0.000 1.016 498 V CA -0.474 61.796 62.300 -0.051 0.000 0.832 498 V CB 1.506 33.308 31.823 -0.034 0.000 0.999 498 V HN 0.485 nan 8.190 nan 0.000 0.439 499 I N 4.449 124.996 120.570 -0.037 0.000 2.308 499 I HA 0.275 4.445 4.170 -0.001 0.000 0.293 499 I C 1.500 177.615 176.117 -0.003 0.000 1.078 499 I CA -0.093 61.203 61.300 -0.007 0.000 1.292 499 I CB 1.294 39.288 38.000 -0.011 0.000 1.423 499 I HN 0.727 nan 8.210 nan 0.000 0.493 500 A N 6.921 129.746 122.820 0.008 0.000 1.873 500 A HA -0.057 4.263 4.320 -0.001 0.000 0.215 500 A C 1.161 178.751 177.584 0.010 0.000 1.186 500 A CA 1.005 53.047 52.037 0.008 0.000 0.616 500 A CB -0.131 18.876 19.000 0.012 0.000 0.823 500 A HN 0.639 nan 8.150 nan 0.000 0.442 501 K N 1.672 122.081 120.400 0.014 0.000 2.292 501 K HA 0.279 4.599 4.320 -0.001 0.000 0.290 501 K C -0.880 175.724 176.600 0.007 0.000 1.083 501 K CA 0.208 56.504 56.287 0.014 0.000 0.918 501 K CB 0.411 32.922 32.500 0.019 0.000 1.089 501 K HN 0.503 nan 8.250 nan 0.000 0.473 502 Q N 3.088 122.895 119.800 0.011 0.000 2.337 502 Q HA 0.248 4.588 4.340 -0.001 0.000 0.270 502 Q C -0.811 175.204 176.000 0.025 0.000 1.043 502 Q CA -0.787 55.023 55.803 0.011 0.000 0.794 502 Q CB 2.769 31.514 28.738 0.012 0.000 1.281 502 Q HN 0.649 nan 8.270 nan 0.000 0.446 503 E N 1.203 121.423 120.200 0.033 0.000 2.429 503 E HA 0.552 4.902 4.350 -0.001 0.000 0.276 503 E C -1.278 175.373 176.600 0.085 0.000 0.953 503 E CA -1.011 55.424 56.400 0.058 0.000 0.787 503 E CB 2.026 31.767 29.700 0.069 0.000 1.307 503 E HN 0.276 nan 8.360 nan 0.000 0.458 504 K N 0.661 121.122 120.400 0.101 0.000 2.095 504 K HA 0.417 4.737 4.320 -0.001 0.000 0.252 504 K C -1.368 175.356 176.600 0.206 0.000 0.977 504 K CA -0.816 55.549 56.287 0.129 0.000 0.900 504 K CB 1.166 33.717 32.500 0.086 0.000 1.060 504 K HN 0.508 nan 8.250 nan 0.000 0.449 505 Y N 0.564 120.915 120.300 0.084 0.000 2.470 505 Y HA 0.320 4.870 4.550 -0.001 0.000 0.341 505 Y C -1.587 174.370 175.900 0.094 0.000 1.021 505 Y CA -0.804 57.358 58.100 0.103 0.000 1.025 505 Y CB 2.239 40.789 38.460 0.150 0.000 1.266 505 Y HN 0.602 nan 8.280 nan 0.000 0.448 506 E N 7.449 127.279 120.200 -0.617 0.000 2.246 506 E HA 0.492 4.841 4.350 -0.001 0.000 0.266 506 E C -2.941 173.171 176.600 -0.813 0.000 0.880 506 E CA -2.555 53.544 56.400 -0.501 0.000 0.762 506 E CB 1.876 31.450 29.700 -0.209 0.000 1.180 506 E HN 0.383 nan 8.360 nan 0.000 0.416 507 P HA 0.149 nan 4.420 nan 0.000 0.279 507 P C -0.471 176.706 177.300 -0.205 0.000 1.239 507 P CA -0.463 62.461 63.100 -0.292 0.000 0.789 507 P CB 1.130 32.860 31.700 0.050 0.000 0.933 508 S N 1.721 117.325 115.700 -0.159 0.000 2.593 508 S HA 0.070 4.540 4.470 -0.001 0.000 0.269 508 S C 1.166 175.677 174.600 -0.149 0.000 1.334 508 S CA -0.394 57.731 58.200 -0.124 0.000 1.015 508 S CB 0.576 63.728 63.200 -0.081 0.000 0.912 508 S HN 0.398 nan 8.310 nan 0.000 0.541 509 E N 1.225 121.353 120.200 -0.120 0.000 2.204 509 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 509 E C 1.747 178.268 176.600 -0.132 0.000 0.990 509 E CA 1.163 57.487 56.400 -0.127 0.000 0.821 509 E CB -0.346 29.303 29.700 -0.085 0.000 0.750 509 E HN 0.767 nan 8.360 nan 0.000 0.477 510 E N 0.806 120.945 120.200 -0.103 0.000 2.051 510 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 510 E C 1.988 178.524 176.600 -0.106 0.000 0.991 510 E CA 0.563 56.913 56.400 -0.085 0.000 0.799 510 E CB -0.283 29.384 29.700 -0.056 0.000 0.748 510 E HN 0.139 nan 8.360 nan 0.000 0.449 511 I N 0.919 121.415 120.570 -0.122 0.000 2.315 511 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 511 I C 1.546 177.494 176.117 -0.281 0.000 1.117 511 I CA 1.490 62.714 61.300 -0.127 0.000 1.404 511 I CB -0.013 37.966 38.000 -0.036 0.000 1.071 511 I HN -0.034 nan 8.210 nan 0.000 0.419 512 K N -0.230 119.879 120.400 -0.486 0.000 2.032 512 K HA -0.141 4.179 4.320 -0.001 0.000 0.209 512 K C 2.223 178.666 176.600 -0.262 0.000 1.048 512 K CA 1.855 57.739 56.287 -0.672 0.000 0.927 512 K CB -0.346 31.800 32.500 -0.589 0.000 0.712 512 K HN 0.262 nan 8.250 nan 0.000 0.441 513 S N 1.016 116.614 115.700 -0.170 0.000 2.356 513 S HA -0.202 4.268 4.470 -0.001 0.000 0.223 513 S C 1.940 176.501 174.600 -0.065 0.000 1.032 513 S CA 1.313 59.459 58.200 -0.090 0.000 1.005 513 S CB -0.187 62.968 63.200 -0.075 0.000 0.867 513 S HN 0.360 nan 8.310 nan 0.000 0.449 514 E N 0.623 120.778 120.200 -0.075 0.000 2.058 514 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 514 E C 1.955 178.529 176.600 -0.044 0.000 0.997 514 E CA 1.465 57.829 56.400 -0.059 0.000 0.801 514 E CB -0.044 29.619 29.700 -0.062 0.000 0.746 514 E HN 0.299 nan 8.360 nan 0.000 0.450 515 V N 1.217 121.124 119.914 -0.011 0.000 2.307 515 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 515 V C 2.446 178.575 176.094 0.058 0.000 1.045 515 V CA 1.415 63.745 62.300 0.050 0.000 1.024 515 V CB -0.413 31.560 31.823 0.249 0.000 0.651 515 V HN 0.345 nan 8.190 nan 0.000 0.449 516 L N -0.345 120.930 121.223 0.085 0.000 2.141 516 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 516 L C 2.494 179.388 176.870 0.040 0.000 1.094 516 L CA 1.481 56.376 54.840 0.093 0.000 0.763 516 L CB -0.617 41.499 42.059 0.095 0.000 0.908 516 L HN 0.406 nan 8.230 nan 0.000 0.437 517 E N 0.230 120.434 120.200 0.008 0.000 2.204 517 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 517 E C 2.075 178.670 176.600 -0.009 0.000 0.989 517 E CA 0.926 57.323 56.400 -0.004 0.000 0.824 517 E CB -0.008 29.681 29.700 -0.018 0.000 0.756 517 E HN 0.463 nan 8.360 nan 0.000 0.477 518 A N 0.816 123.624 122.820 -0.021 0.000 2.178 518 A HA 0.072 4.391 4.320 -0.001 0.000 0.211 518 A C 1.009 178.577 177.584 -0.027 0.000 1.157 518 A CA -0.104 51.912 52.037 -0.035 0.000 0.780 518 A CB 0.335 19.296 19.000 -0.065 0.000 0.828 518 A HN 0.006 nan 8.150 nan 0.000 0.476 519 V N 2.183 122.096 119.914 -0.002 0.000 2.450 519 V HA 0.048 4.167 4.120 -0.001 0.000 0.281 519 V C 1.672 177.798 176.094 0.053 0.000 1.019 519 V CA 1.244 63.567 62.300 0.038 0.000 1.062 519 V CB 0.501 32.399 31.823 0.125 0.000 0.979 519 V HN 0.651 nan 8.190 nan 0.000 0.477 520 T N 0.923 115.508 114.554 0.051 0.000 3.069 520 T HA 0.185 4.534 4.350 -0.001 0.000 0.252 520 T C 0.458 175.196 174.700 0.064 0.000 1.053 520 T CA -0.398 61.728 62.100 0.044 0.000 0.964 520 T CB 0.041 68.924 68.868 0.025 0.000 1.005 520 T HN 0.542 nan 8.240 nan 0.000 0.532 521 E N 2.403 122.669 120.200 0.109 0.000 2.414 521 E HA 0.213 4.563 4.350 -0.001 0.000 0.263 521 E C 0.255 176.890 176.600 0.058 0.000 1.000 521 E CA 0.194 56.655 56.400 0.102 0.000 0.914 521 E CB 0.419 30.212 29.700 0.156 0.000 0.948 521 E HN 0.501 nan 8.360 nan 0.000 0.444 522 E N 3.779 124.004 120.200 0.041 0.000 2.392 522 E HA 0.014 4.363 4.350 -0.001 0.000 0.256 522 E C -1.525 175.090 176.600 0.025 0.000 1.145 522 E CA -1.461 54.956 56.400 0.028 0.000 0.929 522 E CB 0.289 30.005 29.700 0.027 0.000 0.998 522 E HN 0.339 nan 8.360 nan 0.000 0.442 523 P HA -0.171 nan 4.420 nan 0.000 0.216 523 P C 0.545 177.921 177.300 0.126 0.000 1.150 523 P CA 1.318 64.450 63.100 0.054 0.000 0.837 523 P CB 0.242 31.982 31.700 0.066 0.000 0.786 524 E N -0.511 119.734 120.200 0.075 0.000 2.118 524 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 524 E C 1.702 178.322 176.600 0.035 0.000 0.992 524 E CA 1.227 57.655 56.400 0.047 0.000 0.804 524 E CB -0.752 28.957 29.700 0.016 0.000 0.741 524 E HN 0.331 nan 8.360 nan 0.000 0.458 525 D N 0.047 120.465 120.400 0.030 0.000 2.123 525 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 525 D C 1.864 178.156 176.300 -0.014 0.000 0.976 525 D CA 0.671 54.679 54.000 0.013 0.000 0.831 525 D CB -0.037 40.777 40.800 0.024 0.000 0.974 525 D HN 0.138 nan 8.370 nan 0.000 0.469 526 I N 0.994 121.559 120.570 -0.008 0.000 2.226 526 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 526 I C 2.570 178.748 176.117 0.102 0.000 1.100 526 I CA 0.799 62.072 61.300 -0.046 0.000 1.374 526 I CB -1.149 36.814 38.000 -0.062 0.000 1.057 526 I HN -0.052 nan 8.210 nan 0.000 0.413 527 S N 0.934 116.754 115.700 0.201 0.000 2.353 527 S HA -0.226 4.244 4.470 -0.001 0.000 0.222 527 S C 1.708 176.311 174.600 0.005 0.000 1.035 527 S CA 1.943 60.191 58.200 0.081 0.000 1.025 527 S CB -0.190 62.999 63.200 -0.018 0.000 0.902 527 S HN 0.371 nan 8.310 nan 0.000 0.440 528 D N 1.077 121.475 120.400 -0.004 0.000 2.104 528 D HA -0.074 4.566 4.640 -0.001 0.000 0.194 528 D C 1.899 178.206 176.300 0.012 0.000 0.994 528 D CA 1.317 55.313 54.000 -0.006 0.000 0.830 528 D CB -0.475 40.322 40.800 -0.006 0.000 0.959 528 D HN 0.480 nan 8.370 nan 0.000 0.452 529 I N 0.253 120.821 120.570 -0.003 0.000 2.179 529 I HA -0.230 3.940 4.170 -0.001 0.000 0.242 529 I C 2.418 178.555 176.117 0.034 0.000 1.088 529 I CA 0.691 61.999 61.300 0.013 0.000 1.357 529 I CB -0.129 37.806 38.000 -0.109 0.000 1.051 529 I HN -0.106 nan 8.210 nan 0.000 0.409 530 V N 0.838 120.758 119.914 0.010 0.000 2.427 530 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 530 V C 2.271 178.356 176.094 -0.014 0.000 1.051 530 V CA 1.611 63.900 62.300 -0.018 0.000 1.048 530 V CB -0.358 31.472 31.823 0.013 0.000 0.666 530 V HN 0.332 nan 8.190 nan 0.000 0.456 531 I N 1.035 121.627 120.570 0.036 0.000 2.226 531 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 531 I C 2.751 178.917 176.117 0.082 0.000 1.100 531 I CA 1.779 63.141 61.300 0.104 0.000 1.374 531 I CB -0.456 37.635 38.000 0.152 0.000 1.057 531 I HN 0.508 nan 8.210 nan 0.000 0.413 532 S N 1.456 117.190 115.700 0.057 0.000 2.370 532 S HA -0.198 4.271 4.470 -0.001 0.000 0.226 532 S C 2.003 176.625 174.600 0.036 0.000 1.033 532 S CA 1.189 59.419 58.200 0.051 0.000 1.011 532 S CB -0.885 62.349 63.200 0.057 0.000 0.852 532 S HN 0.424 nan 8.310 nan 0.000 0.457 533 L N 0.725 121.946 121.223 -0.003 0.000 2.027 533 L HA -0.004 4.336 4.340 -0.001 0.000 0.206 533 L C 2.716 179.601 176.870 0.025 0.000 1.074 533 L CA 1.363 56.178 54.840 -0.041 0.000 0.745 533 L CB -0.641 41.245 42.059 -0.289 0.000 0.898 533 L HN 0.310 nan 8.230 nan 0.000 0.433 534 I N -0.599 119.958 120.570 -0.021 0.000 2.151 534 I HA -0.344 3.826 4.170 -0.001 0.000 0.243 534 I C 2.655 178.816 176.117 0.072 0.000 1.080 534 I CA 1.462 62.771 61.300 0.014 0.000 1.339 534 I CB -0.337 37.694 38.000 0.051 0.000 1.039 534 I HN 0.204 nan 8.210 nan 0.000 0.409 535 S N -0.081 115.659 115.700 0.066 0.000 2.356 535 S HA -0.216 4.254 4.470 -0.001 0.000 0.223 535 S C 2.168 176.788 174.600 0.034 0.000 1.032 535 S CA 1.806 60.034 58.200 0.047 0.000 1.005 535 S CB -0.326 62.898 63.200 0.040 0.000 0.867 535 S HN 0.472 nan 8.310 nan 0.000 0.449 536 S N -0.009 115.709 115.700 0.031 0.000 2.356 536 S HA -0.110 4.360 4.470 -0.001 0.000 0.223 536 S C 1.729 176.290 174.600 -0.065 0.000 1.032 536 S CA 1.129 59.311 58.200 -0.031 0.000 1.005 536 S CB -0.480 62.686 63.200 -0.058 0.000 0.867 536 S HN 0.566 nan 8.310 nan 0.000 0.449 537 Y N 1.449 121.746 120.300 -0.006 0.000 2.242 537 Y HA 0.034 4.584 4.550 -0.001 0.000 0.291 537 Y C 2.672 178.622 175.900 0.084 0.000 1.137 537 Y CA 1.633 59.769 58.100 0.061 0.000 1.181 537 Y CB -0.352 38.087 38.460 -0.035 0.000 0.989 537 Y HN 0.214 nan 8.280 nan 0.000 0.527 538 R N 0.308 120.904 120.500 0.159 0.000 2.105 538 R HA -0.189 4.150 4.340 -0.001 0.000 0.239 538 R C 2.363 178.690 176.300 0.044 0.000 1.135 538 R CA 1.789 57.947 56.100 0.097 0.000 0.967 538 R CB -0.359 29.975 30.300 0.055 0.000 0.861 538 R HN 0.407 nan 8.270 nan 0.000 0.442 539 S N -0.751 114.950 115.700 0.002 0.000 2.481 539 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 539 S C 1.883 176.415 174.600 -0.113 0.000 0.996 539 S CA 0.633 58.802 58.200 -0.052 0.000 0.942 539 S CB -0.359 62.803 63.200 -0.063 0.000 0.768 539 S HN 0.610 nan 8.310 nan 0.000 0.520 540 C N -0.678 118.544 119.300 -0.130 0.000 2.881 540 C HA 0.591 5.051 4.460 -0.001 0.000 0.290 540 C C 1.836 176.654 174.990 -0.286 0.000 1.362 540 C CA -0.944 57.872 59.018 -0.336 0.000 1.757 540 C CB -1.866 25.543 27.740 -0.552 0.000 2.265 540 C HN 0.495 nan 8.230 nan 0.000 0.600 541 I N 1.880 122.432 120.570 -0.031 0.000 2.127 541 I HA -0.212 3.957 4.170 -0.001 0.000 0.241 541 I C 2.759 178.829 176.117 -0.078 0.000 1.075 541 I CA 1.745 63.086 61.300 0.068 0.000 1.334 541 I CB -0.200 37.890 38.000 0.149 0.000 1.040 541 I HN 0.360 nan 8.210 nan 0.000 0.405 542 K N 0.268 120.613 120.400 -0.093 0.000 2.002 542 K HA -0.247 4.073 4.320 -0.001 0.000 0.209 542 K C 2.096 178.611 176.600 -0.143 0.000 1.048 542 K CA 1.663 57.896 56.287 -0.090 0.000 0.930 542 K CB -0.231 32.226 32.500 -0.072 0.000 0.714 542 K HN 0.302 nan 8.250 nan 0.000 0.438 543 E N -0.040 120.013 120.200 -0.245 0.000 2.085 543 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 543 E C 1.062 177.564 176.600 -0.164 0.000 0.994 543 E CA 1.337 57.572 56.400 -0.274 0.000 0.801 543 E CB 0.078 29.486 29.700 -0.487 0.000 0.743 543 E HN 0.320 nan 8.360 nan 0.000 0.453 544 Y N -0.142 119.974 120.300 -0.307 0.000 2.457 544 Y HA 0.323 4.873 4.550 -0.000 0.000 0.263 544 Y C 0.277 175.928 175.900 -0.416 0.000 1.164 544 Y CA 0.021 57.856 58.100 -0.442 0.000 1.274 544 Y CB 0.224 38.163 38.460 -0.868 0.000 1.097 544 Y HN -0.017 nan 8.280 nan 0.000 0.523 545 R N -0.916 119.504 120.500 -0.135 0.000 3.423 545 R HA -0.191 4.149 4.340 -0.001 0.000 0.271 545 R C -1.000 175.372 176.300 0.120 0.000 1.093 545 R CA 0.139 56.234 56.100 -0.007 0.000 0.730 545 R CB -2.627 27.688 30.300 0.024 0.000 1.190 545 R HN 0.029 nan 8.270 nan 0.000 0.437 546 F N 0.566 120.604 119.950 0.147 0.000 2.444 546 F HA 0.155 4.681 4.527 -0.001 0.000 0.331 546 F C 1.577 177.427 175.800 0.083 0.000 1.167 546 F CA -0.853 57.227 58.000 0.133 0.000 1.262 546 F CB 0.830 39.928 39.000 0.163 0.000 1.196 546 F HN -0.057 nan 8.300 nan 0.000 0.583 547 S N 1.309 117.176 115.700 0.278 0.000 2.416 547 S HA 0.090 4.560 4.470 -0.001 0.000 0.287 547 S C 1.134 175.807 174.600 0.121 0.000 1.139 547 S CA -0.531 57.759 58.200 0.150 0.000 1.058 547 S CB 0.023 63.281 63.200 0.097 0.000 0.967 547 S HN 0.743 nan 8.310 nan 0.000 0.495 548 E N 4.694 124.960 120.200 0.110 0.000 2.097 548 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 548 E C 1.979 178.602 176.600 0.037 0.000 1.000 548 E CA 1.566 58.014 56.400 0.081 0.000 0.804 548 E CB -0.083 29.657 29.700 0.067 0.000 0.740 548 E HN 0.891 nan 8.360 nan 0.000 0.454 549 R N -0.166 120.353 120.500 0.031 0.000 2.237 549 R HA -0.064 4.275 4.340 -0.001 0.000 0.219 549 R C 2.125 178.422 176.300 -0.005 0.000 1.080 549 R CA 1.052 57.159 56.100 0.012 0.000 0.995 549 R CB -0.150 30.159 30.300 0.016 0.000 0.875 549 R HN 0.088 nan 8.270 nan 0.000 0.462 550 R N -0.158 120.339 120.500 -0.005 0.000 2.103 550 R HA 0.119 4.458 4.340 -0.001 0.000 0.212 550 R C 2.108 178.363 176.300 -0.075 0.000 1.107 550 R CA 0.393 56.476 56.100 -0.029 0.000 1.025 550 R CB -0.246 30.046 30.300 -0.013 0.000 0.929 550 R HN 0.105 nan 8.270 nan 0.000 0.456 551 I N 1.502 122.017 120.570 -0.091 0.000 2.252 551 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 551 I C 1.895 177.891 176.117 -0.201 0.000 1.102 551 I CA 1.428 62.609 61.300 -0.198 0.000 1.385 551 I CB -0.085 37.753 38.000 -0.271 0.000 1.064 551 I HN 0.081 nan 8.210 nan 0.000 0.414 552 L N 0.497 121.652 121.223 -0.114 0.000 2.027 552 L HA -0.091 4.248 4.340 -0.001 0.000 0.206 552 L C -0.211 176.561 176.870 -0.163 0.000 1.074 552 L CA 1.227 55.996 54.840 -0.120 0.000 0.745 552 L CB -2.136 39.897 42.059 -0.043 0.000 0.898 552 L HN 0.188 nan 8.230 nan 0.000 0.433 553 P HA -0.193 nan 4.420 nan 0.000 0.216 553 P C 1.314 178.525 177.300 -0.147 0.000 1.150 553 P CA 1.176 64.191 63.100 -0.142 0.000 0.837 553 P CB 0.126 31.771 31.700 -0.092 0.000 0.786 554 E N -0.123 119.989 120.200 -0.147 0.000 2.077 554 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 554 E C 1.893 178.375 176.600 -0.196 0.000 0.989 554 E CA 1.278 57.595 56.400 -0.138 0.000 0.800 554 E CB -1.073 28.547 29.700 -0.134 0.000 0.746 554 E HN 0.006 nan 8.360 nan 0.000 0.452 555 I N 0.990 121.360 120.570 -0.334 0.000 2.179 555 I HA -0.188 3.981 4.170 -0.001 0.000 0.242 555 I C 2.376 178.304 176.117 -0.315 0.000 1.088 555 I CA 1.396 62.402 61.300 -0.491 0.000 1.357 555 I CB -1.741 35.868 38.000 -0.652 0.000 1.051 555 I HN 0.202 nan 8.210 nan 0.000 0.409 556 A N 1.073 123.737 122.820 -0.260 0.000 1.940 556 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 556 A C 2.470 179.975 177.584 -0.132 0.000 1.176 556 A CA 2.255 54.147 52.037 -0.242 0.000 0.631 556 A CB -0.902 17.874 19.000 -0.373 0.000 0.814 556 A HN 0.570 nan 8.150 nan 0.000 0.446 557 S N -0.794 114.846 115.700 -0.101 0.000 2.500 557 S HA -0.119 4.351 4.470 -0.001 0.000 0.239 557 S C 1.614 176.236 174.600 0.037 0.000 0.989 557 S CA 1.663 59.851 58.200 -0.020 0.000 0.951 557 S CB -1.126 62.062 63.200 -0.021 0.000 0.759 557 S HN 0.514 nan 8.310 nan 0.000 0.523 558 T N 1.033 115.603 114.554 0.026 0.000 2.778 558 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 558 T C 1.253 176.016 174.700 0.105 0.000 1.050 558 T CA 1.672 63.823 62.100 0.086 0.000 1.137 558 T CB -0.652 68.262 68.868 0.076 0.000 0.860 558 T HN 0.662 nan 8.240 nan 0.000 0.468 559 Y N 1.993 122.272 120.300 -0.036 0.000 2.097 559 Y HA -0.087 4.463 4.550 -0.000 0.000 0.282 559 Y C 2.574 178.473 175.900 -0.001 0.000 1.152 559 Y CA 1.472 59.553 58.100 -0.032 0.000 1.136 559 Y CB -0.886 37.541 38.460 -0.054 0.000 0.975 559 Y HN 0.173 nan 8.280 nan 0.000 0.498 560 G N -0.654 108.188 108.800 0.070 0.000 2.422 560 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 560 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 560 G C 1.689 176.582 174.900 -0.012 0.000 1.146 560 G CA 1.280 46.373 45.100 -0.011 0.000 0.769 560 G HN 0.385 nan 8.290 nan 0.000 0.547 561 V N 0.987 120.929 119.914 0.045 0.000 2.295 561 V HA -0.137 3.983 4.120 -0.001 0.000 0.246 561 V C 2.892 179.049 176.094 0.105 0.000 1.049 561 V CA 1.533 63.891 62.300 0.098 0.000 1.024 561 V CB -0.452 31.463 31.823 0.153 0.000 0.648 561 V HN 0.345 nan 8.190 nan 0.000 0.447 562 L N -0.861 120.406 121.223 0.074 0.000 2.201 562 L HA -0.091 4.248 4.340 -0.001 0.000 0.212 562 L C 2.002 178.872 176.870 -0.001 0.000 1.105 562 L CA 1.179 56.069 54.840 0.085 0.000 0.775 562 L CB -0.309 41.791 42.059 0.069 0.000 0.913 562 L HN 0.304 nan 8.230 nan 0.000 0.440 563 L N -0.386 120.765 121.223 -0.121 0.000 2.611 563 L HA 0.067 4.407 4.340 -0.001 0.000 0.229 563 L C 0.574 177.405 176.870 -0.065 0.000 1.137 563 L CA -0.104 54.652 54.840 -0.140 0.000 0.901 563 L CB -0.380 41.498 42.059 -0.302 0.000 1.098 563 L HN 0.343 nan 8.230 nan 0.000 0.456 564 N N 1.095 119.785 118.700 -0.017 0.000 2.735 564 N HA -0.242 4.498 4.740 -0.001 0.000 0.248 564 N C -0.552 174.953 175.510 -0.007 0.000 1.083 564 N CA 0.780 53.831 53.050 0.003 0.000 0.703 564 N CB -0.855 37.633 38.487 0.001 0.000 1.005 564 N HN 0.341 nan 8.380 nan 0.000 0.550 565 D N -1.467 118.925 120.400 -0.014 0.000 2.330 565 D HA 0.348 4.987 4.640 -0.001 0.000 0.249 565 D C -2.274 174.032 176.300 0.010 0.000 1.306 565 D CA -1.566 52.432 54.000 -0.004 0.000 0.956 565 D CB 1.161 41.955 40.800 -0.011 0.000 1.261 565 D HN -0.001 nan 8.370 nan 0.000 0.544 566 P HA -0.028 nan 4.420 nan 0.000 0.242 566 P C 0.835 178.153 177.300 0.029 0.000 1.197 566 P CA 0.663 63.780 63.100 0.029 0.000 0.765 566 P CB 0.125 31.843 31.700 0.030 0.000 0.936 567 Q N -1.383 118.433 119.800 0.028 0.000 2.247 567 Q HA 0.143 4.483 4.340 -0.001 0.000 0.204 567 Q C 0.145 176.171 176.000 0.043 0.000 0.872 567 Q CA -0.316 55.504 55.803 0.029 0.000 0.951 567 Q CB -0.184 28.567 28.738 0.022 0.000 1.099 567 Q HN 0.142 nan 8.270 nan 0.000 0.501 568 L N 2.557 123.817 121.223 0.061 0.000 2.360 568 L HA 0.255 4.595 4.340 -0.001 0.000 0.276 568 L C -0.492 176.470 176.870 0.154 0.000 1.121 568 L CA 0.358 55.261 54.840 0.105 0.000 0.845 568 L CB 0.778 42.898 42.059 0.101 0.000 1.143 568 L HN 0.010 nan 8.230 nan 0.000 0.452 569 K N 4.771 125.244 120.400 0.122 0.000 2.139 569 K HA 0.496 4.816 4.320 -0.001 0.000 0.243 569 K C -0.629 175.958 176.600 -0.021 0.000 0.983 569 K CA -0.957 55.359 56.287 0.048 0.000 0.890 569 K CB 1.442 33.941 32.500 -0.001 0.000 1.090 569 K HN 0.477 nan 8.250 nan 0.000 0.445 570 I N 4.321 124.738 120.570 -0.256 0.000 2.436 570 I HA 0.058 4.227 4.170 -0.001 0.000 0.289 570 I C -1.925 174.098 176.117 -0.158 0.000 1.083 570 I CA -1.862 59.100 61.300 -0.563 0.000 1.372 570 I CB 0.389 38.105 38.000 -0.473 0.000 1.408 570 I HN 0.210 nan 8.210 nan 0.000 0.516 571 P HA 0.157 nan 4.420 nan 0.000 0.276 571 P C -0.612 176.647 177.300 -0.067 0.000 1.243 571 P CA 0.059 63.132 63.100 -0.045 0.000 0.768 571 P CB 1.179 32.868 31.700 -0.019 0.000 0.856 572 V N 0.423 120.322 119.914 -0.024 0.000 3.165 572 V HA 0.691 4.811 4.120 -0.001 0.000 0.309 572 V C -0.312 175.758 176.094 -0.040 0.000 1.267 572 V CA -0.941 61.302 62.300 -0.096 0.000 1.067 572 V CB 1.672 33.441 31.823 -0.090 0.000 1.082 572 V HN 0.375 nan 8.190 nan 0.000 0.451 573 S N 0.421 116.105 115.700 -0.027 0.000 2.654 573 S HA 0.522 4.992 4.470 -0.001 0.000 0.283 573 S C 0.799 175.417 174.600 0.030 0.000 1.180 573 S CA -0.652 57.553 58.200 0.009 0.000 1.021 573 S CB 1.565 64.770 63.200 0.010 0.000 1.018 573 S HN 0.859 nan 8.310 nan 0.000 0.532 574 R N 1.475 121.979 120.500 0.007 0.000 2.081 574 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 574 R C 2.696 178.985 176.300 -0.018 0.000 1.131 574 R CA 1.765 57.859 56.100 -0.011 0.000 0.960 574 R CB -0.890 29.404 30.300 -0.011 0.000 0.856 574 R HN 0.740 nan 8.270 nan 0.000 0.436 575 R N 0.273 120.775 120.500 0.003 0.000 2.091 575 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 575 R C 2.177 178.478 176.300 0.003 0.000 1.136 575 R CA 1.901 58.001 56.100 0.000 0.000 0.959 575 R CB -1.767 28.542 30.300 0.015 0.000 0.856 575 R HN 0.415 nan 8.270 nan 0.000 0.437 576 F N 0.538 120.414 119.950 -0.123 0.000 2.102 576 F HA -0.049 4.477 4.527 -0.001 0.000 0.298 576 F C 2.080 177.747 175.800 -0.222 0.000 1.105 576 F CA 1.605 59.506 58.000 -0.165 0.000 1.239 576 F CB -0.489 38.396 39.000 -0.192 0.000 0.991 576 F HN 0.159 nan 8.300 nan 0.000 0.474 577 L N 0.776 121.836 121.223 -0.272 0.000 2.042 577 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 577 L C 1.909 178.600 176.870 -0.298 0.000 1.076 577 L CA 2.063 56.670 54.840 -0.389 0.000 0.749 577 L CB -1.101 40.825 42.059 -0.221 0.000 0.893 577 L HN 0.074 nan 8.230 nan 0.000 0.432 578 D N -0.221 120.064 120.400 -0.192 0.000 2.104 578 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 578 D C 2.343 178.536 176.300 -0.179 0.000 0.994 578 D CA 1.998 55.911 54.000 -0.145 0.000 0.830 578 D CB -0.136 40.609 40.800 -0.092 0.000 0.959 578 D HN 0.413 nan 8.370 nan 0.000 0.452 579 K N 0.741 121.004 120.400 -0.227 0.000 2.063 579 K HA -0.094 4.226 4.320 -0.001 0.000 0.208 579 K C 2.270 178.696 176.600 -0.289 0.000 1.048 579 K CA 1.357 57.502 56.287 -0.237 0.000 0.928 579 K CB -1.317 31.033 32.500 -0.249 0.000 0.713 579 K HN 0.251 nan 8.250 nan 0.000 0.442 580 L N -1.012 119.945 121.223 -0.443 0.000 2.275 580 L HA 0.081 4.421 4.340 -0.001 0.000 0.215 580 L C 1.841 178.589 176.870 -0.204 0.000 1.119 580 L CA 0.816 55.432 54.840 -0.373 0.000 0.790 580 L CB -0.309 41.442 42.059 -0.513 0.000 0.919 580 L HN 0.696 nan 8.230 nan 0.000 0.443 581 G N 0.139 108.833 108.800 -0.176 0.000 2.149 581 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.235 581 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.235 581 G C 0.379 175.233 174.900 -0.077 0.000 1.018 581 G CA 0.125 45.161 45.100 -0.106 0.000 0.728 581 G HN 0.341 nan 8.290 nan 0.000 0.508 582 L N 0.704 121.873 121.223 -0.090 0.000 3.184 582 L HA 0.190 4.530 4.340 -0.001 0.000 0.283 582 L C 2.358 179.212 176.870 -0.027 0.000 1.218 582 L CA 0.697 55.516 54.840 -0.035 0.000 1.028 582 L CB 0.425 42.491 42.059 0.011 0.000 1.400 582 L HN 0.343 nan 8.230 nan 0.000 0.591 583 S N -0.083 115.586 115.700 -0.053 0.000 2.419 583 S HA -0.111 4.358 4.470 -0.001 0.000 0.233 583 S C 1.762 176.354 174.600 -0.013 0.000 1.016 583 S CA 0.704 58.880 58.200 -0.039 0.000 0.974 583 S CB -0.143 63.026 63.200 -0.052 0.000 0.786 583 S HN 0.474 nan 8.310 nan 0.000 0.492 584 R N 0.680 121.173 120.500 -0.011 0.000 2.432 584 R HA 0.343 4.682 4.340 -0.001 0.000 0.260 584 R C 0.169 176.472 176.300 0.006 0.000 0.935 584 R CA 0.017 56.115 56.100 -0.002 0.000 1.080 584 R CB 0.505 30.800 30.300 -0.007 0.000 1.155 584 R HN 0.328 nan 8.270 nan 0.000 0.531 585 S N 1.583 117.290 115.700 0.012 0.000 2.525 585 S HA 0.242 4.712 4.470 -0.001 0.000 0.278 585 S C -1.551 173.065 174.600 0.027 0.000 1.234 585 S CA -1.851 56.360 58.200 0.018 0.000 1.058 585 S CB 1.142 64.355 63.200 0.022 0.000 0.983 585 S HN -0.028 nan 8.310 nan 0.000 0.495 586 P HA -0.017 nan 4.420 nan 0.000 0.223 586 P C 1.351 178.664 177.300 0.022 0.000 1.151 586 P CA 0.878 63.991 63.100 0.021 0.000 0.787 586 P CB -0.006 31.702 31.700 0.014 0.000 0.788 587 I N 0.092 120.677 120.570 0.024 0.000 2.179 587 I HA -0.141 4.029 4.170 -0.001 0.000 0.242 587 I C 2.690 178.831 176.117 0.040 0.000 1.088 587 I CA 1.805 63.117 61.300 0.020 0.000 1.357 587 I CB -1.320 36.693 38.000 0.022 0.000 1.051 587 I HN -0.012 nan 8.210 nan 0.000 0.409 588 G N 0.665 109.519 108.800 0.090 0.000 2.422 588 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.218 588 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.218 588 G C 1.717 176.739 174.900 0.204 0.000 1.146 588 G CA 0.622 45.847 45.100 0.208 0.000 0.769 588 G HN 0.310 nan 8.290 nan 0.000 0.547 589 K N 0.584 121.046 120.400 0.103 0.000 2.148 589 K HA 0.108 4.427 4.320 -0.001 0.000 0.204 589 K C 2.566 179.189 176.600 0.038 0.000 1.050 589 K CA 1.052 57.385 56.287 0.077 0.000 0.942 589 K CB -0.208 32.320 32.500 0.047 0.000 0.724 589 K HN 0.221 nan 8.250 nan 0.000 0.446 590 A N 0.284 123.107 122.820 0.005 0.000 2.119 590 A HA 0.002 4.322 4.320 -0.001 0.000 0.216 590 A C 1.764 179.286 177.584 -0.103 0.000 1.152 590 A CA 0.811 52.827 52.037 -0.035 0.000 0.708 590 A CB -0.157 18.821 19.000 -0.036 0.000 0.805 590 A HN 0.308 nan 8.150 nan 0.000 0.460 591 M N -2.331 117.161 119.600 -0.180 0.000 2.657 591 M HA 0.324 4.803 4.480 -0.001 0.000 0.262 591 M C -0.578 175.343 176.300 -0.632 0.000 1.213 591 M CA 0.533 55.534 55.300 -0.498 0.000 1.182 591 M CB 0.466 32.581 32.600 -0.808 0.000 1.303 591 M HN 0.268 nan 8.290 nan 0.000 0.501 592 F N -0.025 119.914 119.950 -0.018 0.000 2.579 592 F HA 0.463 4.990 4.527 -0.001 0.000 0.324 592 F C -0.214 175.577 175.800 -0.015 0.000 1.058 592 F CA -1.310 56.677 58.000 -0.023 0.000 0.944 592 F CB 1.289 40.297 39.000 0.012 0.000 1.245 592 F HN -0.180 nan 8.300 nan 0.000 0.477 593 E N 1.955 122.267 120.200 0.187 0.000 2.191 593 E HA 0.380 4.730 4.350 -0.001 0.000 0.263 593 E C -1.075 175.577 176.600 0.087 0.000 0.881 593 E CA -0.637 55.825 56.400 0.105 0.000 0.757 593 E CB 1.018 30.756 29.700 0.064 0.000 1.147 593 E HN 0.438 nan 8.360 nan 0.000 0.414 594 I N 5.205 125.815 120.570 0.066 0.000 2.472 594 I HA 0.034 4.203 4.170 -0.001 0.000 0.305 594 I C 0.607 176.740 176.117 0.025 0.000 1.196 594 I CA 0.591 61.914 61.300 0.038 0.000 1.613 594 I CB -0.794 37.223 38.000 0.028 0.000 1.501 594 I HN 0.507 nan 8.210 nan 0.000 0.754 595 R N 4.036 124.547 120.500 0.019 0.000 3.956 595 R HA 0.331 4.671 4.340 -0.001 0.000 0.237 595 R C 0.152 176.452 176.300 -0.000 0.000 1.552 595 R CA 0.008 56.115 56.100 0.012 0.000 1.529 595 R CB -0.188 30.121 30.300 0.014 0.000 1.376 595 R HN 0.664 nan 8.270 nan 0.000 0.733 596 D N 0.000 120.401 120.400 0.001 0.000 6.856 596 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 596 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 596 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 596 D HN 0.000 nan 8.370 nan 0.000 0.683