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 3i61_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 0.000 174.605 174.600 0.009 0.000 1.055 88 S CA 0.000 58.203 58.200 0.006 0.000 1.107 88 S CB 0.000 63.201 63.200 0.002 0.000 0.593 89 K N 1.324 121.732 120.400 0.013 0.000 2.349 89 K HA 0.459 4.779 4.320 -0.001 0.000 0.289 89 K C -0.861 175.746 176.600 0.012 0.000 1.064 89 K CA -0.681 55.616 56.287 0.017 0.000 0.947 89 K CB 0.302 32.815 32.500 0.022 0.000 1.007 89 K HN 0.593 nan 8.250 nan 0.000 0.478 90 L N 7.143 128.371 121.223 0.008 0.000 2.278 90 L HA 0.345 4.685 4.340 -0.001 0.000 0.287 90 L C -0.861 175.995 176.870 -0.023 0.000 1.072 90 L CA 0.030 54.858 54.840 -0.020 0.000 0.819 90 L CB 0.649 42.689 42.059 -0.033 0.000 1.176 90 L HN 0.602 nan 8.230 nan 0.000 0.435 91 I N 5.385 125.939 120.570 -0.027 0.000 2.306 91 I HA 0.220 4.389 4.170 -0.001 0.000 0.288 91 I C -0.079 176.029 176.117 -0.015 0.000 1.036 91 I CA -0.609 60.695 61.300 0.007 0.000 1.221 91 I CB 0.276 38.293 38.000 0.029 0.000 1.385 91 I HN 0.461 nan 8.210 nan 0.000 0.472 92 H N 5.857 124.930 119.070 0.004 0.000 2.848 92 H HA 0.201 4.757 4.556 -0.001 0.000 0.317 92 H C -0.483 174.829 175.328 -0.028 0.000 1.046 92 H CA 0.074 56.092 56.048 -0.049 0.000 1.470 92 H CB 1.609 31.297 29.762 -0.123 0.000 1.483 92 H HN 0.239 nan 8.280 nan 0.000 0.548 93 V N 7.650 127.620 119.914 0.094 0.000 2.289 93 V HA 0.153 4.273 4.120 -0.001 0.000 0.272 93 V C -1.961 174.162 176.094 0.048 0.000 1.026 93 V CA -1.506 60.832 62.300 0.064 0.000 0.807 93 V CB 1.012 32.869 31.823 0.055 0.000 1.044 93 V HN 0.635 nan 8.190 nan 0.000 0.443 94 P HA 0.153 nan 4.420 nan 0.000 0.274 94 P C -0.289 177.011 177.300 -0.001 0.000 1.256 94 P CA -0.637 62.456 63.100 -0.012 0.000 0.795 94 P CB 1.076 32.747 31.700 -0.048 0.000 1.038 95 K N 0.485 120.880 120.400 -0.008 0.000 2.453 95 K HA 0.200 4.520 4.320 -0.001 0.000 0.280 95 K C 0.194 176.791 176.600 -0.005 0.000 1.045 95 K CA 0.309 56.596 56.287 -0.001 0.000 1.059 95 K CB -0.348 32.147 32.500 -0.008 0.000 0.901 95 K HN 0.578 nan 8.250 nan 0.000 0.475 96 E N 2.743 122.945 120.200 0.003 0.000 2.179 96 E HA 0.232 4.582 4.350 -0.001 0.000 0.275 96 E C 0.490 177.091 176.600 0.002 0.000 0.945 96 E CA 0.066 56.467 56.400 0.002 0.000 0.792 96 E CB 1.015 30.719 29.700 0.008 0.000 1.125 96 E HN 0.756 nan 8.360 nan 0.000 0.397 97 D N 0.771 121.171 120.400 -0.001 0.000 2.107 97 D HA -0.006 4.634 4.640 -0.001 0.000 0.204 97 D C 1.362 177.664 176.300 0.003 0.000 0.978 97 D CA 1.363 55.363 54.000 -0.000 0.000 0.852 97 D CB -0.419 40.379 40.800 -0.003 0.000 1.008 97 D HN 0.962 nan 8.370 nan 0.000 0.458 98 N N 0.299 119.001 118.700 0.004 0.000 3.131 98 N HA 0.488 5.228 4.740 -0.001 0.000 0.312 98 N C 0.131 175.646 175.510 0.009 0.000 1.433 98 N CA 0.398 53.452 53.050 0.006 0.000 1.141 98 N CB 0.135 38.625 38.487 0.005 0.000 1.431 98 N HN 0.640 nan 8.380 nan 0.000 0.523 99 S N -1.406 114.301 115.700 0.011 0.000 2.578 99 S HA 0.717 5.186 4.470 -0.001 0.000 0.283 99 S C 0.542 175.152 174.600 0.016 0.000 1.195 99 S CA -0.354 57.855 58.200 0.014 0.000 1.050 99 S CB 0.963 64.173 63.200 0.017 0.000 1.012 99 S HN 0.880 nan 8.310 nan 0.000 0.511 100 K N 1.166 121.577 120.400 0.018 0.000 2.401 100 K HA 0.217 4.537 4.320 -0.001 0.000 0.278 100 K C 0.155 176.767 176.600 0.021 0.000 1.018 100 K CA -0.217 56.081 56.287 0.018 0.000 0.981 100 K CB -0.253 32.259 32.500 0.019 0.000 0.933 100 K HN 0.857 nan 8.250 nan 0.000 0.477 101 E N 1.391 121.603 120.200 0.020 0.000 2.376 101 E HA 0.217 4.566 4.350 -0.001 0.000 0.266 101 E C -0.853 175.763 176.600 0.026 0.000 1.009 101 E CA -0.301 56.112 56.400 0.022 0.000 0.902 101 E CB 0.767 30.479 29.700 0.020 0.000 0.972 101 E HN 0.374 nan 8.360 nan 0.000 0.439 102 V N 4.475 124.406 119.914 0.029 0.000 2.439 102 V HA 0.294 4.413 4.120 -0.001 0.000 0.282 102 V C 0.443 176.556 176.094 0.032 0.000 1.039 102 V CA -0.343 61.977 62.300 0.033 0.000 0.913 102 V CB 1.433 33.278 31.823 0.037 0.000 0.983 102 V HN 0.884 nan 8.190 nan 0.000 0.460 103 T N 1.597 116.173 114.554 0.037 0.000 2.907 103 T HA 0.593 4.942 4.350 -0.001 0.000 0.290 103 T C 0.903 175.632 174.700 0.049 0.000 1.066 103 T CA -0.780 61.342 62.100 0.037 0.000 1.012 103 T CB 1.417 70.308 68.868 0.039 0.000 1.184 103 T HN 0.203 nan 8.240 nan 0.000 0.522 104 L N 0.289 121.534 121.223 0.037 0.000 2.042 104 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 104 L C 2.275 179.277 176.870 0.220 0.000 1.076 104 L CA 1.552 56.427 54.840 0.059 0.000 0.749 104 L CB -0.583 41.394 42.059 -0.137 0.000 0.893 104 L HN 0.689 nan 8.230 nan 0.000 0.432 105 D N -0.416 120.106 120.400 0.202 0.000 2.117 105 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 105 D C 2.422 178.771 176.300 0.083 0.000 0.987 105 D CA 1.746 55.853 54.000 0.178 0.000 0.829 105 D CB -0.193 40.681 40.800 0.124 0.000 0.961 105 D HN 0.363 nan 8.370 nan 0.000 0.460 106 S N 0.231 115.972 115.700 0.068 0.000 2.383 106 S HA -0.086 4.383 4.470 -0.001 0.000 0.227 106 S C 2.248 176.876 174.600 0.047 0.000 1.026 106 S CA 0.562 58.790 58.200 0.046 0.000 0.981 106 S CB -0.700 62.524 63.200 0.040 0.000 0.818 106 S HN 0.229 nan 8.310 nan 0.000 0.472 107 L N 0.329 121.590 121.223 0.062 0.000 2.093 107 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 107 L C 2.632 179.535 176.870 0.054 0.000 1.085 107 L CA 0.891 55.768 54.840 0.061 0.000 0.755 107 L CB -0.620 41.480 42.059 0.068 0.000 0.904 107 L HN 0.304 nan 8.230 nan 0.000 0.435 108 L N 0.121 121.382 121.223 0.063 0.000 1.994 108 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 108 L C 2.692 179.548 176.870 -0.022 0.000 1.071 108 L CA 2.078 56.917 54.840 -0.002 0.000 0.745 108 L CB -0.662 41.323 42.059 -0.123 0.000 0.892 108 L HN 0.150 nan 8.230 nan 0.000 0.431 109 E N -0.564 119.626 120.200 -0.016 0.000 2.118 109 E HA -0.300 4.049 4.350 -0.001 0.000 0.195 109 E C 2.164 178.764 176.600 0.001 0.000 0.992 109 E CA 1.416 57.807 56.400 -0.014 0.000 0.804 109 E CB -0.373 29.324 29.700 -0.005 0.000 0.741 109 E HN 0.724 nan 8.360 nan 0.000 0.458 110 E N -1.403 118.805 120.200 0.013 0.000 2.347 110 E HA -0.027 4.323 4.350 -0.001 0.000 0.196 110 E C 1.330 177.941 176.600 0.020 0.000 1.008 110 E CA 0.637 57.048 56.400 0.019 0.000 0.852 110 E CB -0.117 29.599 29.700 0.028 0.000 0.783 110 E HN 0.553 nan 8.360 nan 0.000 0.505 111 G N -0.119 108.691 108.800 0.016 0.000 2.157 111 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.239 111 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.239 111 G C 0.867 175.785 174.900 0.029 0.000 0.982 111 G CA 0.411 45.521 45.100 0.018 0.000 0.650 111 G HN 0.233 nan 8.290 nan 0.000 0.527 112 V N 0.180 120.116 119.914 0.037 0.000 2.407 112 V HA 0.237 4.356 4.120 -0.001 0.000 0.245 112 V C 1.638 177.762 176.094 0.050 0.000 1.041 112 V CA 1.616 63.945 62.300 0.049 0.000 1.040 112 V CB -0.131 31.725 31.823 0.055 0.000 0.671 112 V HN 0.402 nan 8.190 nan 0.000 0.455 113 L N 0.520 121.772 121.223 0.049 0.000 2.325 113 L HA 0.439 4.779 4.340 -0.001 0.000 0.278 113 L C -0.390 176.503 176.870 0.040 0.000 1.023 113 L CA -0.530 54.342 54.840 0.054 0.000 0.811 113 L CB 1.817 43.922 42.059 0.077 0.000 1.249 113 L HN 0.157 nan 8.230 nan 0.000 0.431 114 D N 1.297 121.720 120.400 0.038 0.000 2.344 114 D HA 0.214 4.854 4.640 -0.001 0.000 0.244 114 D C 1.100 177.421 176.300 0.034 0.000 1.134 114 D CA 0.352 54.368 54.000 0.027 0.000 0.930 114 D CB 1.362 42.179 40.800 0.029 0.000 1.175 114 D HN 0.534 nan 8.370 nan 0.000 0.437 115 K N 1.500 121.904 120.400 0.006 0.000 2.152 115 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 115 K C 1.652 178.283 176.600 0.052 0.000 1.048 115 K CA 1.578 57.863 56.287 -0.004 0.000 0.933 115 K CB -0.677 31.804 32.500 -0.033 0.000 0.721 115 K HN 0.552 nan 8.250 nan 0.000 0.447 116 E N -0.215 120.013 120.200 0.047 0.000 2.107 116 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 116 E C 1.974 178.587 176.600 0.022 0.000 0.982 116 E CA 1.009 57.436 56.400 0.045 0.000 0.809 116 E CB -0.212 29.532 29.700 0.074 0.000 0.756 116 E HN 0.542 nan 8.360 nan 0.000 0.459 117 I N 1.006 121.589 120.570 0.023 0.000 2.406 117 I HA -0.178 3.991 4.170 -0.001 0.000 0.249 117 I C 2.358 178.449 176.117 -0.043 0.000 1.122 117 I CA 1.146 62.419 61.300 -0.046 0.000 1.431 117 I CB -0.347 37.640 38.000 -0.021 0.000 1.087 117 I HN 0.123 nan 8.210 nan 0.000 0.424 118 H N 1.321 120.351 119.070 -0.067 0.000 2.289 118 H HA -0.264 4.291 4.556 -0.001 0.000 0.296 118 H C 2.209 177.485 175.328 -0.087 0.000 1.091 118 H CA 2.390 58.398 56.048 -0.066 0.000 1.274 118 H CB -0.056 29.681 29.762 -0.041 0.000 1.364 118 H HN 0.296 nan 8.280 nan 0.000 0.490 119 K N 0.120 120.578 120.400 0.096 0.000 2.034 119 K HA -0.180 4.140 4.320 -0.001 0.000 0.214 119 K C 2.454 178.977 176.600 -0.128 0.000 1.051 119 K CA 1.753 58.042 56.287 0.003 0.000 0.931 119 K CB -0.282 32.225 32.500 0.012 0.000 0.715 119 K HN 0.331 nan 8.250 nan 0.000 0.446 120 A N 0.957 123.689 122.820 -0.147 0.000 1.883 120 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 120 A C 2.016 179.432 177.584 -0.280 0.000 1.186 120 A CA 1.630 53.544 52.037 -0.206 0.000 0.624 120 A CB -0.541 18.318 19.000 -0.235 0.000 0.822 120 A HN 0.294 nan 8.150 nan 0.000 0.444 121 I N -0.104 120.280 120.570 -0.309 0.000 2.353 121 I HA -0.125 4.045 4.170 -0.001 0.000 0.248 121 I C 2.434 178.344 176.117 -0.344 0.000 1.119 121 I CA 1.729 62.814 61.300 -0.357 0.000 1.417 121 I CB -2.100 35.715 38.000 -0.309 0.000 1.078 121 I HN 0.220 nan 8.210 nan 0.000 0.421 122 T N 1.135 115.482 114.554 -0.344 0.000 2.720 122 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 122 T C 2.000 176.539 174.700 -0.267 0.000 1.037 122 T CA 1.349 63.261 62.100 -0.315 0.000 1.144 122 T CB -0.258 68.403 68.868 -0.347 0.000 0.864 122 T HN 0.291 nan 8.240 nan 0.000 0.444 123 R N 0.408 120.757 120.500 -0.252 0.000 2.285 123 R HA 0.169 4.508 4.340 -0.001 0.000 0.213 123 R C 2.185 178.309 176.300 -0.294 0.000 1.068 123 R CA 0.687 56.651 56.100 -0.227 0.000 1.004 123 R CB -0.253 29.934 30.300 -0.188 0.000 0.873 123 R HN 0.447 nan 8.270 nan 0.000 0.467 124 M N 0.179 119.521 119.600 -0.430 0.000 2.562 124 M HA -0.035 4.444 4.480 -0.001 0.000 0.257 124 M C -0.184 175.688 176.300 -0.714 0.000 1.099 124 M CA 0.936 55.843 55.300 -0.655 0.000 1.099 124 M CB 0.089 32.069 32.600 -1.032 0.000 1.427 124 M HN 0.065 nan 8.290 nan 0.000 0.489 125 E N 0.219 120.135 120.200 -0.473 0.000 2.320 125 E HA -0.198 4.152 4.350 -0.001 0.000 0.234 125 E C -0.973 175.501 176.600 -0.209 0.000 1.183 125 E CA -0.056 56.178 56.400 -0.278 0.000 0.713 125 E CB -1.783 27.803 29.700 -0.190 0.000 1.226 125 E HN 0.275 nan 8.360 nan 0.000 0.382 126 F N -0.345 119.560 119.950 -0.075 0.000 2.429 126 F HA 0.151 4.678 4.527 -0.001 0.000 0.348 126 F C -0.418 175.355 175.800 -0.045 0.000 1.109 126 F CA -2.052 55.917 58.000 -0.052 0.000 1.232 126 F CB -0.204 38.761 39.000 -0.057 0.000 1.157 126 F HN -0.093 nan 8.300 nan 0.000 0.564 127 P HA -0.002 nan 4.420 nan 0.000 0.215 127 P C 0.463 177.804 177.300 0.068 0.000 1.157 127 P CA 1.473 64.624 63.100 0.085 0.000 0.874 127 P CB 0.103 31.844 31.700 0.067 0.000 0.790 128 G N -2.713 106.131 108.800 0.073 0.000 2.706 128 G HA2 0.547 4.506 3.960 -0.001 0.000 0.307 128 G HA3 0.547 4.506 3.960 -0.001 0.000 0.307 128 G C -1.700 173.221 174.900 0.036 0.000 1.307 128 G CA -0.772 44.356 45.100 0.048 0.000 0.790 128 G HN 0.015 nan 8.290 nan 0.000 0.503 129 L N 1.622 122.854 121.223 0.015 0.000 2.371 129 L HA 0.392 4.732 4.340 -0.001 0.000 0.272 129 L C 1.459 178.317 176.870 -0.020 0.000 1.124 129 L CA -0.685 54.149 54.840 -0.009 0.000 0.816 129 L CB 1.420 43.483 42.059 0.007 0.000 1.129 129 L HN 0.787 nan 8.230 nan 0.000 0.448 130 T N -0.414 114.111 114.554 -0.048 0.000 2.802 130 T HA 0.131 4.480 4.350 -0.001 0.000 0.305 130 T C -1.835 172.867 174.700 0.003 0.000 1.053 130 T CA -1.368 60.713 62.100 -0.031 0.000 1.058 130 T CB 0.863 69.700 68.868 -0.051 0.000 0.988 130 T HN 0.362 nan 8.240 nan 0.000 0.539 131 P HA -0.113 nan 4.420 nan 0.000 0.216 131 P C 1.790 179.115 177.300 0.043 0.000 1.153 131 P CA 0.481 63.597 63.100 0.026 0.000 0.858 131 P CB -0.207 31.507 31.700 0.023 0.000 0.789 132 V N -0.505 119.442 119.914 0.055 0.000 2.407 132 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 132 V C 2.228 178.386 176.094 0.107 0.000 1.055 132 V CA 1.998 64.354 62.300 0.094 0.000 1.049 132 V CB -0.978 30.927 31.823 0.136 0.000 0.662 132 V HN 0.118 nan 8.190 nan 0.000 0.455 133 Q N -0.818 119.026 119.800 0.073 0.000 2.050 133 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 133 Q C 2.320 178.357 176.000 0.062 0.000 0.980 133 Q CA 2.108 57.950 55.803 0.066 0.000 0.840 133 Q CB -0.234 28.520 28.738 0.027 0.000 0.898 133 Q HN 0.696 nan 8.270 nan 0.000 0.424 134 Q N 0.550 120.378 119.800 0.047 0.000 2.135 134 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 134 Q C 1.932 177.964 176.000 0.054 0.000 0.981 134 Q CA 1.233 57.064 55.803 0.045 0.000 0.856 134 Q CB -0.088 28.671 28.738 0.035 0.000 0.902 134 Q HN 0.183 nan 8.270 nan 0.000 0.425 135 K N -0.008 120.428 120.400 0.060 0.000 2.167 135 K HA -0.074 4.246 4.320 -0.001 0.000 0.203 135 K C 1.954 178.594 176.600 0.068 0.000 1.052 135 K CA 1.533 57.855 56.287 0.058 0.000 0.956 135 K CB 0.266 32.798 32.500 0.053 0.000 0.735 135 K HN 0.268 nan 8.250 nan 0.000 0.451 136 T N -2.328 112.282 114.554 0.093 0.000 3.015 136 T HA 0.153 4.502 4.350 -0.001 0.000 0.250 136 T C 1.819 176.596 174.700 0.129 0.000 1.057 136 T CA -0.082 62.087 62.100 0.115 0.000 1.066 136 T CB -0.102 68.883 68.868 0.195 0.000 0.959 136 T HN 0.042 nan 8.240 nan 0.000 0.488 137 I N 1.462 122.099 120.570 0.113 0.000 2.142 137 I HA -0.103 4.067 4.170 -0.001 0.000 0.240 137 I C 2.834 179.012 176.117 0.102 0.000 1.078 137 I CA 1.526 62.888 61.300 0.103 0.000 1.343 137 I CB -0.235 37.812 38.000 0.079 0.000 1.046 137 I HN 0.203 nan 8.210 nan 0.000 0.405 138 K N 0.699 121.155 120.400 0.094 0.000 2.025 138 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 138 K C -0.551 176.124 176.600 0.125 0.000 1.049 138 K CA 1.398 57.743 56.287 0.097 0.000 0.933 138 K CB -0.799 31.750 32.500 0.081 0.000 0.714 138 K HN 0.149 nan 8.250 nan 0.000 0.438 139 P HA -0.121 nan 4.420 nan 0.000 0.217 139 P C 1.141 178.597 177.300 0.260 0.000 1.150 139 P CA 1.185 64.398 63.100 0.189 0.000 0.832 139 P CB 0.044 31.806 31.700 0.104 0.000 0.787 140 I N -1.418 119.270 120.570 0.198 0.000 2.286 140 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 140 I C 1.982 178.258 176.117 0.265 0.000 1.115 140 I CA 1.374 62.818 61.300 0.238 0.000 1.392 140 I CB -0.458 37.641 38.000 0.165 0.000 1.065 140 I HN -0.095 nan 8.210 nan 0.000 0.418 141 L N -0.275 121.062 121.223 0.190 0.000 2.554 141 L HA 0.034 4.373 4.340 -0.001 0.000 0.226 141 L C 1.353 178.319 176.870 0.160 0.000 1.137 141 L CA -0.171 54.777 54.840 0.180 0.000 0.863 141 L CB -0.148 41.989 42.059 0.131 0.000 0.985 141 L HN 0.113 nan 8.230 nan 0.000 0.451 142 S N -0.335 115.455 115.700 0.151 0.000 2.568 142 S HA -0.048 4.422 4.470 -0.001 0.000 0.282 142 S C 1.445 176.043 174.600 -0.004 0.000 1.338 142 S CA 0.135 58.378 58.200 0.072 0.000 1.045 142 S CB 0.915 64.163 63.200 0.079 0.000 0.873 142 S HN 0.379 nan 8.310 nan 0.000 0.516 143 S N 2.761 118.452 115.700 -0.016 0.000 2.607 143 S HA 0.094 4.563 4.470 -0.001 0.000 0.224 143 S C 0.315 174.850 174.600 -0.108 0.000 0.969 143 S CA -0.094 58.086 58.200 -0.034 0.000 0.927 143 S CB -0.391 62.807 63.200 -0.003 0.000 0.772 143 S HN 0.796 nan 8.310 nan 0.000 0.533 144 E N 1.321 121.392 120.200 -0.215 0.000 2.390 144 E HA 0.108 4.458 4.350 -0.001 0.000 0.261 144 E C -0.982 175.393 176.600 -0.375 0.000 1.076 144 E CA -0.188 56.029 56.400 -0.305 0.000 0.905 144 E CB 0.306 29.766 29.700 -0.400 0.000 0.984 144 E HN 0.187 nan 8.360 nan 0.000 0.427 145 D N 1.627 121.897 120.400 -0.216 0.000 2.631 145 D HA 0.085 4.725 4.640 -0.001 0.000 0.227 145 D C -1.141 175.135 176.300 -0.039 0.000 1.146 145 D CA -0.045 53.882 54.000 -0.121 0.000 1.009 145 D CB -0.330 40.434 40.800 -0.060 0.000 1.057 145 D HN 0.324 nan 8.370 nan 0.000 0.509 146 H N -1.136 117.923 119.070 -0.018 0.000 2.895 146 H HA 0.564 5.120 4.556 -0.001 0.000 0.373 146 H C -0.849 174.467 175.328 -0.021 0.000 1.174 146 H CA -1.199 54.840 56.048 -0.015 0.000 1.144 146 H CB 0.722 30.483 29.762 -0.002 0.000 1.793 146 H HN -0.158 nan 8.280 nan 0.000 0.551 147 D N 0.603 121.076 120.400 0.123 0.000 2.340 147 D HA 0.465 5.105 4.640 -0.001 0.000 0.251 147 D C -0.248 175.969 176.300 -0.137 0.000 1.080 147 D CA -0.474 53.533 54.000 0.012 0.000 0.971 147 D CB 2.414 43.198 40.800 -0.026 0.000 1.137 147 D HN 0.283 nan 8.370 nan 0.000 0.475 148 V N 1.570 121.398 119.914 -0.143 0.000 2.638 148 V HA 0.407 4.527 4.120 -0.001 0.000 0.306 148 V C -0.075 175.840 176.094 -0.299 0.000 1.052 148 V CA -0.687 61.470 62.300 -0.239 0.000 0.885 148 V CB 1.818 33.532 31.823 -0.182 0.000 0.999 148 V HN 0.341 nan 8.190 nan 0.000 0.424 149 I N 3.740 124.064 120.570 -0.411 0.000 2.433 149 I HA 0.815 4.985 4.170 -0.001 0.000 0.292 149 I C 0.092 175.797 176.117 -0.687 0.000 1.001 149 I CA -0.557 60.376 61.300 -0.612 0.000 1.119 149 I CB 1.955 39.448 38.000 -0.845 0.000 1.289 149 I HN 0.696 nan 8.210 nan 0.000 0.438 150 A N 6.487 128.855 122.820 -0.754 0.000 2.359 150 A HA 0.702 5.022 4.320 -0.001 0.000 0.303 150 A C -0.736 176.636 177.584 -0.354 0.000 1.066 150 A CA -0.642 51.038 52.037 -0.595 0.000 0.730 150 A CB 1.350 19.795 19.000 -0.925 0.000 1.211 150 A HN 0.786 nan 8.150 nan 0.000 0.439 151 R N 1.903 122.352 120.500 -0.086 0.000 2.387 151 R HA 0.755 5.094 4.340 -0.001 0.000 0.314 151 R C -0.711 175.634 176.300 0.075 0.000 0.958 151 R CA -0.042 56.086 56.100 0.047 0.000 0.846 151 R CB 1.382 31.790 30.300 0.179 0.000 1.147 151 R HN 1.113 nan 8.270 nan 0.000 0.447 152 A N 3.951 126.824 122.820 0.089 0.000 2.574 152 A HA 0.381 4.700 4.320 -0.001 0.000 0.297 152 A C -1.178 176.451 177.584 0.075 0.000 1.062 152 A CA -0.980 51.106 52.037 0.081 0.000 0.686 152 A CB 1.371 20.433 19.000 0.103 0.000 1.285 152 A HN 0.723 nan 8.150 nan 0.000 0.403 153 K N 0.954 121.381 120.400 0.046 0.000 2.286 153 K HA 0.314 4.634 4.320 -0.001 0.000 0.256 153 K C 0.576 177.236 176.600 0.100 0.000 0.999 153 K CA 0.522 56.837 56.287 0.046 0.000 0.908 153 K CB 0.202 32.693 32.500 -0.014 0.000 0.981 153 K HN 0.882 nan 8.250 nan 0.000 0.500 154 T N -1.457 113.155 114.554 0.097 0.000 2.934 154 T HA 0.167 4.517 4.350 -0.001 0.000 0.306 154 T C 1.132 175.888 174.700 0.093 0.000 1.042 154 T CA 0.075 62.227 62.100 0.086 0.000 1.145 154 T CB 0.440 69.336 68.868 0.048 0.000 0.982 154 T HN 0.854 nan 8.240 nan 0.000 0.544 155 G N 2.346 111.168 108.800 0.037 0.000 2.143 155 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.248 155 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.248 155 G C 0.555 175.447 174.900 -0.014 0.000 0.991 155 G CA 0.687 45.779 45.100 -0.013 0.000 0.689 155 G HN 1.759 nan 8.290 nan 0.000 0.522 156 T N -2.915 111.649 114.554 0.017 0.000 3.174 156 T HA 0.520 4.870 4.350 -0.001 0.000 0.269 156 T C 1.710 176.390 174.700 -0.033 0.000 1.017 156 T CA 1.061 63.169 62.100 0.013 0.000 0.899 156 T CB 0.626 69.533 68.868 0.064 0.000 1.077 156 T HN 2.124 nan 8.240 nan 0.000 0.552 157 G N 1.860 110.613 108.800 -0.080 0.000 2.140 157 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.211 157 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.211 157 G C 0.688 175.509 174.900 -0.132 0.000 1.013 157 G CA 0.148 45.165 45.100 -0.138 0.000 0.705 157 G HN 0.517 nan 8.290 nan 0.000 0.508 158 K N -0.414 119.931 120.400 -0.091 0.000 2.152 158 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 158 K C 2.596 178.885 176.600 -0.519 0.000 1.048 158 K CA 1.775 58.013 56.287 -0.083 0.000 0.933 158 K CB -0.208 32.378 32.500 0.144 0.000 0.721 158 K HN 0.438 nan 8.250 nan 0.000 0.447 159 T N 0.986 115.164 114.554 -0.626 0.000 2.674 159 T HA -0.127 4.223 4.350 -0.001 0.000 0.265 159 T C 1.508 175.494 174.700 -1.190 0.000 1.039 159 T CA 1.347 62.759 62.100 -1.147 0.000 1.150 159 T CB -0.286 68.080 68.868 -0.836 0.000 0.864 159 T HN 0.066 nan 8.240 nan 0.000 0.427 160 F N 1.648 121.263 119.950 -0.558 0.000 2.325 160 F HA 0.229 4.756 4.527 -0.001 0.000 0.299 160 F C 2.583 178.187 175.800 -0.327 0.000 1.090 160 F CA -0.254 57.521 58.000 -0.375 0.000 1.392 160 F CB -1.205 37.672 39.000 -0.204 0.000 1.053 160 F HN 0.134 nan 8.300 nan 0.000 0.521 161 A N 0.395 123.117 122.820 -0.164 0.000 1.986 161 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 161 A C 1.959 179.524 177.584 -0.032 0.000 1.171 161 A CA 2.173 54.185 52.037 -0.042 0.000 0.640 161 A CB -1.330 17.729 19.000 0.098 0.000 0.811 161 A HN 0.470 nan 8.150 nan 0.000 0.451 162 F N -2.397 117.402 119.950 -0.251 0.000 2.622 162 F HA 0.345 4.872 4.527 -0.001 0.000 0.288 162 F C 1.542 177.283 175.800 -0.098 0.000 1.120 162 F CA -0.052 57.811 58.000 -0.227 0.000 1.423 162 F CB -0.466 38.252 39.000 -0.470 0.000 1.127 162 F HN 0.022 nan 8.300 nan 0.000 0.588 163 L N 0.564 121.703 121.223 -0.140 0.000 2.093 163 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 163 L C 2.485 179.495 176.870 0.233 0.000 1.085 163 L CA 1.212 56.126 54.840 0.123 0.000 0.755 163 L CB -0.548 41.597 42.059 0.144 0.000 0.904 163 L HN 0.200 nan 8.230 nan 0.000 0.435 164 I N 0.325 120.975 120.570 0.132 0.000 2.142 164 I HA -0.196 3.974 4.170 -0.001 0.000 0.240 164 I C -0.242 175.938 176.117 0.106 0.000 1.078 164 I CA 1.451 62.811 61.300 0.100 0.000 1.343 164 I CB -1.513 36.504 38.000 0.028 0.000 1.046 164 I HN 0.216 nan 8.210 nan 0.000 0.405 165 P HA -0.126 nan 4.420 nan 0.000 0.219 165 P C 1.911 179.189 177.300 -0.037 0.000 1.150 165 P CA 1.559 64.674 63.100 0.026 0.000 0.814 165 P CB -0.045 31.662 31.700 0.011 0.000 0.787 166 I N -1.460 119.074 120.570 -0.061 0.000 2.163 166 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 166 I C 2.413 178.475 176.117 -0.092 0.000 1.085 166 I CA 1.563 62.778 61.300 -0.141 0.000 1.347 166 I CB -0.678 37.257 38.000 -0.108 0.000 1.044 166 I HN -0.194 nan 8.210 nan 0.000 0.408 167 F N 0.694 120.602 119.950 -0.071 0.000 2.126 167 F HA -0.310 4.216 4.527 -0.001 0.000 0.299 167 F C 2.731 178.418 175.800 -0.188 0.000 1.096 167 F CA 1.890 59.810 58.000 -0.132 0.000 1.255 167 F CB -0.453 38.509 39.000 -0.063 0.000 0.997 167 F HN 0.094 nan 8.300 nan 0.000 0.479 168 Q N -0.393 119.460 119.800 0.088 0.000 2.084 168 Q HA -0.261 4.079 4.340 -0.001 0.000 0.202 168 Q C 2.051 178.047 176.000 -0.007 0.000 0.978 168 Q CA 2.030 57.852 55.803 0.031 0.000 0.844 168 Q CB -0.582 28.192 28.738 0.059 0.000 0.898 168 Q HN 0.545 nan 8.270 nan 0.000 0.426 169 H N -0.563 118.464 119.070 -0.072 0.000 2.387 169 H HA -0.027 4.529 4.556 -0.001 0.000 0.299 169 H C 1.592 176.858 175.328 -0.104 0.000 1.090 169 H CA 1.810 57.837 56.048 -0.035 0.000 1.332 169 H CB -0.098 29.684 29.762 0.033 0.000 1.386 169 H HN 0.299 nan 8.280 nan 0.000 0.516 170 L N -0.460 120.595 121.223 -0.281 0.000 2.093 170 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 170 L C 2.359 178.893 176.870 -0.561 0.000 1.085 170 L CA 1.155 55.704 54.840 -0.485 0.000 0.755 170 L CB -0.348 41.279 42.059 -0.721 0.000 0.904 170 L HN 0.322 nan 8.230 nan 0.000 0.435 171 I N -0.009 120.260 120.570 -0.502 0.000 2.252 171 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 171 I C 2.179 178.174 176.117 -0.204 0.000 1.102 171 I CA 1.000 62.134 61.300 -0.276 0.000 1.385 171 I CB -0.398 37.528 38.000 -0.123 0.000 1.064 171 I HN 0.293 nan 8.210 nan 0.000 0.414 172 N N 0.376 118.964 118.700 -0.187 0.000 2.205 172 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 172 N C 1.483 176.886 175.510 -0.179 0.000 1.015 172 N CA 1.922 54.888 53.050 -0.141 0.000 0.862 172 N CB -0.455 37.981 38.487 -0.086 0.000 0.986 172 N HN 0.452 nan 8.380 nan 0.000 0.429 173 T N -2.148 112.238 114.554 -0.279 0.000 3.266 173 T HA 0.207 4.557 4.350 -0.001 0.000 0.278 173 T C 1.158 175.730 174.700 -0.212 0.000 1.010 173 T CA -0.532 61.430 62.100 -0.230 0.000 0.909 173 T CB 0.092 68.772 68.868 -0.313 0.000 1.122 173 T HN 0.277 nan 8.240 nan 0.000 0.536 174 K N 0.414 120.638 120.400 -0.293 0.000 2.280 174 K HA -0.054 4.265 4.320 -0.001 0.000 0.202 174 K C 0.720 177.120 176.600 -0.332 0.000 1.047 174 K CA 1.116 57.222 56.287 -0.302 0.000 0.942 174 K CB -0.544 31.741 32.500 -0.359 0.000 0.739 174 K HN 0.372 nan 8.250 nan 0.000 0.457 175 F N 1.823 121.746 119.950 -0.045 0.000 2.765 175 F HA 0.197 4.723 4.527 -0.001 0.000 0.302 175 F C -0.119 175.620 175.800 -0.102 0.000 1.111 175 F CA -0.509 57.447 58.000 -0.073 0.000 1.359 175 F CB 0.077 39.047 39.000 -0.050 0.000 1.097 175 F HN -0.080 nan 8.300 nan 0.000 0.577 176 D N -0.336 120.077 120.400 0.022 0.000 2.256 176 D HA 0.211 4.850 4.640 -0.001 0.000 0.240 176 D C 0.516 176.736 176.300 -0.134 0.000 1.062 176 D CA -0.051 53.924 54.000 -0.040 0.000 0.832 176 D CB 1.458 42.249 40.800 -0.015 0.000 1.135 176 D HN -0.159 nan 8.370 nan 0.000 0.484 177 S N 1.321 116.881 115.700 -0.233 0.000 3.631 177 S HA -0.233 4.237 4.470 -0.001 0.000 0.366 177 S C 1.556 175.991 174.600 -0.275 0.000 0.993 177 S CA 0.572 58.539 58.200 -0.388 0.000 1.167 177 S CB -0.999 61.872 63.200 -0.549 0.000 0.909 177 S HN 0.675 nan 8.310 nan 0.000 0.478 178 Q N -0.264 119.343 119.800 -0.322 0.000 2.364 178 Q HA -0.111 4.228 4.340 -0.001 0.000 0.207 178 Q C 0.700 176.522 176.000 -0.297 0.000 0.970 178 Q CA 1.489 57.099 55.803 -0.321 0.000 0.888 178 Q CB -0.373 28.128 28.738 -0.396 0.000 0.951 178 Q HN 0.801 nan 8.270 nan 0.000 0.469 179 Y N 0.131 120.400 120.300 -0.052 0.000 2.493 179 Y HA 0.358 4.908 4.550 -0.001 0.000 0.275 179 Y C 0.694 176.593 175.900 -0.000 0.000 1.183 179 Y CA -0.257 57.830 58.100 -0.022 0.000 1.258 179 Y CB 0.344 38.788 38.460 -0.026 0.000 1.108 179 Y HN 0.024 nan 8.280 nan 0.000 0.521 180 M N -0.273 119.370 119.600 0.071 0.000 2.598 180 M HA 0.346 4.825 4.480 -0.001 0.000 0.317 180 M C -0.398 175.936 176.300 0.056 0.000 1.179 180 M CA -1.100 54.249 55.300 0.081 0.000 0.936 180 M CB 1.906 34.530 32.600 0.041 0.000 1.713 180 M HN -0.332 nan 8.290 nan 0.000 0.460 181 V N 3.123 123.040 119.914 0.005 0.000 2.479 181 V HA 0.085 4.205 4.120 -0.001 0.000 0.281 181 V C 1.173 177.320 176.094 0.088 0.000 1.031 181 V CA 0.395 62.671 62.300 -0.039 0.000 1.038 181 V CB 0.005 31.668 31.823 -0.267 0.000 0.981 181 V HN 0.785 nan 8.190 nan 0.000 0.478 182 K N 3.216 123.678 120.400 0.104 0.000 2.370 182 K HA 0.451 4.771 4.320 -0.001 0.000 0.194 182 K C 0.472 177.190 176.600 0.198 0.000 1.070 182 K CA 0.494 56.887 56.287 0.178 0.000 0.998 182 K CB 0.989 33.603 32.500 0.190 0.000 0.911 182 K HN 0.706 nan 8.250 nan 0.000 0.533 183 A N 1.334 124.235 122.820 0.136 0.000 2.381 183 A HA 0.541 4.861 4.320 -0.001 0.000 0.299 183 A C -1.008 176.638 177.584 0.103 0.000 1.049 183 A CA -0.571 51.542 52.037 0.127 0.000 0.715 183 A CB 1.527 20.562 19.000 0.058 0.000 1.222 183 A HN -0.071 nan 8.150 nan 0.000 0.428 184 V N 3.830 123.811 119.914 0.111 0.000 2.409 184 V HA 0.438 4.558 4.120 -0.001 0.000 0.291 184 V C -0.432 175.670 176.094 0.013 0.000 1.020 184 V CA -0.155 62.203 62.300 0.097 0.000 0.848 184 V CB 1.198 33.102 31.823 0.135 0.000 0.990 184 V HN 0.738 nan 8.190 nan 0.000 0.430 185 I N 5.319 125.879 120.570 -0.017 0.000 2.362 185 I HA 0.523 4.692 4.170 -0.001 0.000 0.289 185 I C -0.547 175.518 176.117 -0.086 0.000 0.994 185 I CA -0.724 60.516 61.300 -0.100 0.000 1.158 185 I CB 1.955 39.903 38.000 -0.087 0.000 1.315 185 I HN 0.279 nan 8.210 nan 0.000 0.451 186 V N 5.273 125.112 119.914 -0.126 0.000 2.513 186 V HA 0.845 4.965 4.120 -0.001 0.000 0.299 186 V C 0.094 176.096 176.094 -0.154 0.000 1.035 186 V CA -0.474 61.754 62.300 -0.120 0.000 0.889 186 V CB 1.600 33.350 31.823 -0.122 0.000 0.988 186 V HN 0.844 nan 8.190 nan 0.000 0.440 187 A N 5.631 128.362 122.820 -0.148 0.000 2.454 187 A HA 0.892 5.211 4.320 -0.001 0.000 0.302 187 A C -2.297 175.147 177.584 -0.233 0.000 1.079 187 A CA -1.549 50.393 52.037 -0.160 0.000 0.731 187 A CB 2.024 20.975 19.000 -0.081 0.000 1.299 187 A HN 0.563 nan 8.150 nan 0.000 0.413 188 P HA 0.036 nan 4.420 nan 0.000 0.236 188 P C 0.514 177.789 177.300 -0.041 0.000 1.177 188 P CA 1.231 64.093 63.100 -0.396 0.000 0.773 188 P CB 0.096 31.613 31.700 -0.304 0.000 0.878 189 T N -4.174 110.379 114.554 -0.002 0.000 2.906 189 T HA 0.448 4.797 4.350 -0.001 0.000 0.295 189 T C 1.037 175.774 174.700 0.062 0.000 1.061 189 T CA -0.886 61.256 62.100 0.070 0.000 1.000 189 T CB 2.304 71.227 68.868 0.092 0.000 1.103 189 T HN -0.214 nan 8.240 nan 0.000 0.486 190 R N 0.695 121.247 120.500 0.087 0.000 2.081 190 R HA -0.043 4.297 4.340 -0.001 0.000 0.235 190 R C 1.649 177.999 176.300 0.084 0.000 1.131 190 R CA 1.975 58.123 56.100 0.080 0.000 0.960 190 R CB -0.298 30.058 30.300 0.093 0.000 0.856 190 R HN 0.716 nan 8.270 nan 0.000 0.436 191 D N 0.871 121.348 120.400 0.129 0.000 2.144 191 D HA -0.159 4.481 4.640 -0.001 0.000 0.200 191 D C 1.917 178.260 176.300 0.071 0.000 0.978 191 D CA 0.871 54.953 54.000 0.136 0.000 0.833 191 D CB -0.106 40.858 40.800 0.275 0.000 0.961 191 D HN 0.090 nan 8.370 nan 0.000 0.470 192 L N 1.480 122.741 121.223 0.064 0.000 2.056 192 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 192 L C 2.319 179.189 176.870 0.000 0.000 1.078 192 L CA 1.484 56.333 54.840 0.015 0.000 0.749 192 L CB -0.771 41.296 42.059 0.013 0.000 0.901 192 L HN -0.056 nan 8.230 nan 0.000 0.433 193 A N -0.514 122.311 122.820 0.009 0.000 1.902 193 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 193 A C 2.251 179.839 177.584 0.006 0.000 1.181 193 A CA 2.014 54.053 52.037 0.004 0.000 0.623 193 A CB -0.895 18.107 19.000 0.004 0.000 0.818 193 A HN 0.503 nan 8.150 nan 0.000 0.443 194 L N -0.872 120.359 121.223 0.013 0.000 2.141 194 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 194 L C 2.831 179.696 176.870 -0.009 0.000 1.094 194 L CA 1.538 56.384 54.840 0.009 0.000 0.763 194 L CB -0.447 41.625 42.059 0.022 0.000 0.908 194 L HN 0.630 nan 8.230 nan 0.000 0.437 195 Q N 0.900 120.684 119.800 -0.026 0.000 2.046 195 Q HA -0.204 4.135 4.340 -0.001 0.000 0.200 195 Q C 2.314 178.273 176.000 -0.070 0.000 0.975 195 Q CA 1.647 57.413 55.803 -0.063 0.000 0.836 195 Q CB -0.040 28.637 28.738 -0.102 0.000 0.896 195 Q HN 0.507 nan 8.270 nan 0.000 0.428 196 I N 0.891 121.431 120.570 -0.051 0.000 2.226 196 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 196 I C 2.525 178.629 176.117 -0.022 0.000 1.100 196 I CA 1.472 62.745 61.300 -0.044 0.000 1.374 196 I CB -0.393 37.624 38.000 0.027 0.000 1.057 196 I HN 0.407 nan 8.210 nan 0.000 0.413 197 E N 1.489 121.685 120.200 -0.006 0.000 2.085 197 E HA -0.269 4.081 4.350 -0.001 0.000 0.194 197 E C 2.269 178.865 176.600 -0.006 0.000 0.994 197 E CA 1.425 57.826 56.400 0.002 0.000 0.801 197 E CB -0.039 29.665 29.700 0.006 0.000 0.743 197 E HN 0.497 nan 8.360 nan 0.000 0.453 198 A N 1.097 123.909 122.820 -0.014 0.000 1.972 198 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 198 A C 1.952 179.531 177.584 -0.009 0.000 1.169 198 A CA 1.370 53.401 52.037 -0.011 0.000 0.635 198 A CB -0.343 18.646 19.000 -0.018 0.000 0.810 198 A HN 0.229 nan 8.150 nan 0.000 0.446 199 E N -0.101 120.078 120.200 -0.036 0.000 2.106 199 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 199 E C 2.191 178.842 176.600 0.086 0.000 0.984 199 E CA 1.148 57.538 56.400 -0.017 0.000 0.806 199 E CB -0.678 28.879 29.700 -0.238 0.000 0.750 199 E HN 0.384 nan 8.360 nan 0.000 0.458 200 V N 1.921 121.861 119.914 0.043 0.000 2.332 200 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 200 V C 2.270 178.259 176.094 -0.175 0.000 1.055 200 V CA 1.773 64.091 62.300 0.031 0.000 1.038 200 V CB -0.390 31.447 31.823 0.024 0.000 0.651 200 V HN 0.234 nan 8.190 nan 0.000 0.450 201 K N -0.130 120.207 120.400 -0.105 0.000 2.147 201 K HA -0.178 4.142 4.320 -0.001 0.000 0.205 201 K C 2.215 178.829 176.600 0.023 0.000 1.049 201 K CA 1.238 57.496 56.287 -0.048 0.000 0.936 201 K CB -0.205 32.314 32.500 0.033 0.000 0.722 201 K HN 0.436 nan 8.250 nan 0.000 0.446 202 K N 0.799 121.219 120.400 0.034 0.000 2.097 202 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 202 K C 2.059 178.662 176.600 0.005 0.000 1.049 202 K CA 1.131 57.448 56.287 0.051 0.000 0.933 202 K CB -0.108 32.455 32.500 0.105 0.000 0.717 202 K HN 0.114 nan 8.250 nan 0.000 0.442 203 I N 0.207 120.750 120.570 -0.046 0.000 2.179 203 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 203 I C 2.079 178.168 176.117 -0.047 0.000 1.088 203 I CA 1.451 62.644 61.300 -0.178 0.000 1.357 203 I CB -0.429 37.326 38.000 -0.408 0.000 1.051 203 I HN 0.301 nan 8.210 nan 0.000 0.409 204 H N 0.385 119.455 119.070 -0.000 0.000 2.352 204 H HA -0.191 4.365 4.556 -0.001 0.000 0.299 204 H C 1.579 176.993 175.328 0.143 0.000 1.097 204 H CA 1.195 57.292 56.048 0.082 0.000 1.311 204 H CB 0.053 29.885 29.762 0.116 0.000 1.377 204 H HN 0.347 nan 8.280 nan 0.000 0.504 205 D N 0.058 120.603 120.400 0.243 0.000 2.269 205 D HA -0.083 4.556 4.640 -0.001 0.000 0.208 205 D C 1.870 178.237 176.300 0.111 0.000 0.963 205 D CA 0.644 54.794 54.000 0.251 0.000 0.864 205 D CB 0.095 40.990 40.800 0.158 0.000 0.936 205 D HN 0.343 nan 8.370 nan 0.000 0.505 206 M N -0.166 119.438 119.600 0.008 0.000 2.506 206 M HA 0.034 4.514 4.480 -0.001 0.000 0.260 206 M C 0.364 176.591 176.300 -0.121 0.000 1.104 206 M CA 0.546 55.788 55.300 -0.097 0.000 1.112 206 M CB -0.376 32.136 32.600 -0.147 0.000 1.401 206 M HN -0.143 nan 8.290 nan 0.000 0.473 207 N N -0.458 118.213 118.700 -0.048 0.000 2.629 207 N HA 0.104 4.844 4.740 -0.001 0.000 0.277 207 N C -0.127 175.450 175.510 0.111 0.000 1.188 207 N CA -0.219 52.806 53.050 -0.042 0.000 0.835 207 N CB 0.634 39.096 38.487 -0.042 0.000 1.420 207 N HN -0.145 nan 8.380 nan 0.000 0.542 208 Y N 1.450 121.737 120.300 -0.021 0.000 2.315 208 Y HA 0.006 4.556 4.550 -0.001 0.000 0.288 208 Y C 2.224 178.090 175.900 -0.056 0.000 1.154 208 Y CA 1.433 59.512 58.100 -0.036 0.000 1.229 208 Y CB -0.803 37.635 38.460 -0.036 0.000 0.980 208 Y HN 0.664 nan 8.280 nan 0.000 0.540 209 G N -0.293 108.573 108.800 0.111 0.000 2.501 209 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.220 209 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.220 209 G C 1.527 176.437 174.900 0.016 0.000 1.114 209 G CA 0.670 45.792 45.100 0.038 0.000 0.757 209 G HN 0.440 nan 8.290 nan 0.000 0.559 210 L N -0.740 120.533 121.223 0.084 0.000 2.567 210 L HA 0.197 4.537 4.340 -0.001 0.000 0.225 210 L C 2.437 179.322 176.870 0.026 0.000 1.119 210 L CA 0.033 55.005 54.840 0.220 0.000 0.871 210 L CB 0.049 42.304 42.059 0.328 0.000 1.036 210 L HN 0.118 nan 8.230 nan 0.000 0.459 211 K N 1.347 121.599 120.400 -0.247 0.000 2.211 211 K HA -0.196 4.124 4.320 -0.001 0.000 0.204 211 K C 1.998 178.369 176.600 -0.381 0.000 1.047 211 K CA 1.409 57.356 56.287 -0.567 0.000 0.935 211 K CB -0.055 32.233 32.500 -0.354 0.000 0.728 211 K HN 0.407 nan 8.250 nan 0.000 0.452 212 K N 0.061 120.250 120.400 -0.352 0.000 2.280 212 K HA -0.153 4.167 4.320 -0.001 0.000 0.202 212 K C -0.047 176.321 176.600 -0.386 0.000 1.047 212 K CA 1.116 57.166 56.287 -0.395 0.000 0.942 212 K CB -0.183 32.009 32.500 -0.514 0.000 0.739 212 K HN 0.038 nan 8.250 nan 0.000 0.457 213 Y N 2.031 122.341 120.300 0.017 0.000 2.714 213 Y HA 0.406 4.955 4.550 -0.001 0.000 0.333 213 Y C 0.466 176.429 175.900 0.104 0.000 1.220 213 Y CA -1.337 56.786 58.100 0.038 0.000 1.513 213 Y CB -0.129 38.362 38.460 0.051 0.000 1.435 213 Y HN 0.117 nan 8.280 nan 0.000 0.489 214 A N 1.323 124.228 122.820 0.142 0.000 2.287 214 A HA 0.605 4.924 4.320 -0.001 0.000 0.273 214 A C -0.301 177.369 177.584 0.143 0.000 1.091 214 A CA -0.445 51.682 52.037 0.149 0.000 0.817 214 A CB 0.533 19.564 19.000 0.052 0.000 1.069 214 A HN 0.771 nan 8.150 nan 0.000 0.492 215 C N 0.844 120.235 119.300 0.151 0.000 2.609 215 C HA 0.728 5.188 4.460 -0.001 0.000 0.313 215 C C -1.041 173.969 174.990 0.033 0.000 1.175 215 C CA -0.233 58.830 59.018 0.076 0.000 1.434 215 C CB 0.530 28.322 27.740 0.086 0.000 2.005 215 C HN 0.785 nan 8.230 nan 0.000 0.471 216 V N 5.065 124.972 119.914 -0.011 0.000 2.709 216 V HA 0.660 4.780 4.120 -0.001 0.000 0.308 216 V C 0.004 176.080 176.094 -0.030 0.000 1.062 216 V CA -0.323 61.953 62.300 -0.039 0.000 0.901 216 V CB 2.438 34.200 31.823 -0.101 0.000 1.003 216 V HN 1.019 nan 8.190 nan 0.000 0.425 217 S N 4.966 120.650 115.700 -0.026 0.000 2.508 217 S HA 0.803 5.273 4.470 -0.001 0.000 0.284 217 S C -0.806 173.774 174.600 -0.033 0.000 1.192 217 S CA -0.674 57.516 58.200 -0.016 0.000 1.070 217 S CB 1.098 64.296 63.200 -0.003 0.000 1.004 217 S HN 0.543 nan 8.310 nan 0.000 0.493 218 L N 3.498 124.709 121.223 -0.019 0.000 2.366 218 L HA 0.615 4.955 4.340 -0.001 0.000 0.266 218 L C -0.566 176.307 176.870 0.006 0.000 1.010 218 L CA -0.784 54.040 54.840 -0.028 0.000 0.879 218 L CB 1.183 43.229 42.059 -0.022 0.000 1.228 218 L HN 0.742 nan 8.230 nan 0.000 0.439 219 V N -0.698 119.226 119.914 0.016 0.000 2.962 219 V HA 0.893 5.013 4.120 -0.001 0.000 0.313 219 V C 0.430 176.562 176.094 0.064 0.000 1.099 219 V CA -0.621 61.705 62.300 0.043 0.000 0.971 219 V CB 1.598 33.446 31.823 0.042 0.000 1.028 219 V HN 0.544 nan 8.190 nan 0.000 0.430 220 G N 0.702 109.550 108.800 0.081 0.000 2.636 220 G HA2 0.512 4.472 3.960 -0.001 0.000 0.246 220 G HA3 0.512 4.472 3.960 -0.001 0.000 0.246 220 G C 1.108 176.059 174.900 0.085 0.000 1.216 220 G CA 0.194 45.350 45.100 0.093 0.000 0.854 220 G HN 2.567 nan 8.290 nan 0.000 0.572 221 G N -0.874 107.978 108.800 0.087 0.000 2.162 221 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.260 221 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.260 221 G C 0.547 175.490 174.900 0.072 0.000 0.976 221 G CA 1.440 46.587 45.100 0.078 0.000 0.655 221 G HN 1.846 nan 8.290 nan 0.000 0.533 222 T N -2.337 112.262 114.554 0.075 0.000 2.932 222 T HA 0.572 4.921 4.350 -0.001 0.000 0.289 222 T C -0.431 174.319 174.700 0.083 0.000 1.039 222 T CA -0.008 62.129 62.100 0.062 0.000 1.024 222 T CB 2.475 71.367 68.868 0.040 0.000 1.090 222 T HN 0.186 nan 8.240 nan 0.000 0.496 223 D N 0.267 120.710 120.400 0.071 0.000 2.401 223 D HA 0.138 4.778 4.640 -0.001 0.000 0.254 223 D C 0.557 176.928 176.300 0.119 0.000 1.192 223 D CA -0.361 53.698 54.000 0.099 0.000 0.885 223 D CB 0.195 41.039 40.800 0.072 0.000 1.147 223 D HN 0.509 nan 8.370 nan 0.000 0.478 224 F N 4.357 124.331 119.950 0.039 0.000 2.102 224 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 224 F C 2.305 178.130 175.800 0.042 0.000 1.105 224 F CA 1.306 59.335 58.000 0.048 0.000 1.239 224 F CB 0.031 39.071 39.000 0.066 0.000 0.991 224 F HN 0.403 nan 8.300 nan 0.000 0.474 225 R N 0.454 121.150 120.500 0.325 0.000 2.083 225 R HA -0.193 4.147 4.340 -0.001 0.000 0.237 225 R C 2.358 178.685 176.300 0.045 0.000 1.137 225 R CA 1.535 57.756 56.100 0.202 0.000 0.951 225 R CB -0.759 29.647 30.300 0.176 0.000 0.851 225 R HN 0.384 nan 8.270 nan 0.000 0.434 226 A N 0.559 123.398 122.820 0.031 0.000 1.940 226 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 226 A C 2.346 179.892 177.584 -0.063 0.000 1.176 226 A CA 1.795 53.827 52.037 -0.008 0.000 0.631 226 A CB -0.787 18.217 19.000 0.007 0.000 0.814 226 A HN 0.577 nan 8.150 nan 0.000 0.446 227 A N -1.142 121.611 122.820 -0.112 0.000 1.930 227 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 227 A C 2.127 179.561 177.584 -0.251 0.000 1.175 227 A CA 1.896 53.823 52.037 -0.183 0.000 0.627 227 A CB -0.425 18.434 19.000 -0.234 0.000 0.815 227 A HN 0.413 nan 8.150 nan 0.000 0.443 228 M N 0.363 119.784 119.600 -0.298 0.000 2.175 228 M HA -0.079 4.401 4.480 -0.001 0.000 0.264 228 M C 1.570 177.765 176.300 -0.176 0.000 1.063 228 M CA 1.044 56.162 55.300 -0.304 0.000 1.119 228 M CB -1.696 30.739 32.600 -0.274 0.000 1.377 228 M HN 0.381 nan 8.290 nan 0.000 0.415 229 N N 0.617 119.258 118.700 -0.099 0.000 2.149 229 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 229 N C 1.689 177.157 175.510 -0.070 0.000 1.019 229 N CA 1.171 54.188 53.050 -0.055 0.000 0.857 229 N CB -0.327 38.144 38.487 -0.027 0.000 0.997 229 N HN 0.423 nan 8.380 nan 0.000 0.426 230 K N -0.026 120.315 120.400 -0.098 0.000 2.057 230 K HA 0.046 4.365 4.320 -0.001 0.000 0.206 230 K C 1.932 178.451 176.600 -0.135 0.000 1.050 230 K CA 0.714 56.943 56.287 -0.097 0.000 0.935 230 K CB 0.073 32.517 32.500 -0.093 0.000 0.715 230 K HN 0.012 nan 8.250 nan 0.000 0.439 231 M N 1.186 120.645 119.600 -0.235 0.000 2.080 231 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 231 M C 1.682 177.886 176.300 -0.160 0.000 1.068 231 M CA 1.556 56.620 55.300 -0.394 0.000 1.109 231 M CB -1.154 30.937 32.600 -0.848 0.000 1.342 231 M HN 0.194 nan 8.290 nan 0.000 0.405 232 N N 0.310 118.995 118.700 -0.025 0.000 2.106 232 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 232 N C 1.744 177.269 175.510 0.026 0.000 1.029 232 N CA 1.131 54.240 53.050 0.098 0.000 0.848 232 N CB -0.302 38.223 38.487 0.065 0.000 1.007 232 N HN 0.428 nan 8.380 nan 0.000 0.423 233 K N 1.035 121.427 120.400 -0.013 0.000 2.002 233 K HA -0.006 4.314 4.320 -0.001 0.000 0.209 233 K C 1.944 178.535 176.600 -0.015 0.000 1.048 233 K CA 0.916 57.191 56.287 -0.020 0.000 0.930 233 K CB -0.005 32.479 32.500 -0.027 0.000 0.714 233 K HN 0.079 nan 8.250 nan 0.000 0.438 234 L N 0.179 121.391 121.223 -0.018 0.000 2.375 234 L HA 0.098 4.438 4.340 -0.001 0.000 0.215 234 L C 0.083 176.970 176.870 0.029 0.000 1.108 234 L CA -0.144 54.692 54.840 -0.005 0.000 0.830 234 L CB 0.005 42.053 42.059 -0.019 0.000 0.959 234 L HN 0.191 nan 8.230 nan 0.000 0.457 235 R N -0.408 120.116 120.500 0.041 0.000 3.127 235 R HA -0.120 4.220 4.340 -0.001 0.000 0.247 235 R C -2.363 173.983 176.300 0.078 0.000 0.896 235 R CA 0.099 56.268 56.100 0.116 0.000 0.624 235 R CB -2.243 28.175 30.300 0.196 0.000 1.154 235 R HN 0.265 nan 8.270 nan 0.000 0.474 236 P HA 0.055 nan 4.420 nan 0.000 0.271 236 P C 0.080 177.379 177.300 -0.001 0.000 1.218 236 P CA -0.132 62.964 63.100 -0.007 0.000 0.780 236 P CB 0.501 32.166 31.700 -0.058 0.000 0.901 237 N N 0.855 119.570 118.700 0.025 0.000 2.422 237 N HA 0.120 4.859 4.740 -0.001 0.000 0.181 237 N C 0.232 175.734 175.510 -0.014 0.000 1.080 237 N CA 0.295 53.355 53.050 0.016 0.000 0.893 237 N CB -0.055 38.456 38.487 0.040 0.000 0.973 237 N HN 0.399 nan 8.380 nan 0.000 0.456 238 I N 0.930 121.484 120.570 -0.027 0.000 2.466 238 I HA 0.311 4.480 4.170 -0.001 0.000 0.289 238 I C -1.014 175.099 176.117 -0.008 0.000 1.026 238 I CA -0.884 60.398 61.300 -0.030 0.000 1.078 238 I CB 2.344 40.298 38.000 -0.078 0.000 1.249 238 I HN -0.290 nan 8.210 nan 0.000 0.429 239 V N 7.059 126.989 119.914 0.025 0.000 2.495 239 V HA 0.513 4.633 4.120 -0.001 0.000 0.298 239 V C -0.066 176.056 176.094 0.047 0.000 1.031 239 V CA -0.479 61.849 62.300 0.046 0.000 0.871 239 V CB 2.190 34.096 31.823 0.139 0.000 0.988 239 V HN 0.468 nan 8.190 nan 0.000 0.432 240 I N 3.939 124.526 120.570 0.028 0.000 2.441 240 I HA 0.883 5.053 4.170 -0.001 0.000 0.295 240 I C 0.091 176.215 176.117 0.012 0.000 0.994 240 I CA -0.453 60.857 61.300 0.017 0.000 1.144 240 I CB 1.868 39.878 38.000 0.017 0.000 1.314 240 I HN 0.723 nan 8.210 nan 0.000 0.445 241 A N 3.358 126.178 122.820 -0.000 0.000 2.612 241 A HA 0.791 5.111 4.320 -0.001 0.000 0.293 241 A C -0.522 177.051 177.584 -0.018 0.000 1.075 241 A CA -0.621 51.416 52.037 -0.000 0.000 0.680 241 A CB 1.738 20.745 19.000 0.010 0.000 1.279 241 A HN 0.673 nan 8.150 nan 0.000 0.411 242 T N -0.626 113.928 114.554 -0.000 0.000 2.929 242 T HA 0.610 4.960 4.350 -0.001 0.000 0.284 242 T C -2.211 172.500 174.700 0.019 0.000 1.014 242 T CA -1.712 60.386 62.100 -0.002 0.000 1.051 242 T CB 1.366 70.258 68.868 0.040 0.000 1.028 242 T HN 0.213 nan 8.240 nan 0.000 0.485 243 P HA -0.005 nan 4.420 nan 0.000 0.215 243 P C 1.893 179.241 177.300 0.080 0.000 1.157 243 P CA 1.230 64.364 63.100 0.056 0.000 0.868 243 P CB -0.377 31.401 31.700 0.130 0.000 0.788 244 G N 0.028 108.897 108.800 0.113 0.000 2.459 244 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.217 244 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.217 244 G C 1.858 176.812 174.900 0.090 0.000 1.183 244 G CA 0.997 46.154 45.100 0.095 0.000 0.776 244 G HN 0.162 nan 8.290 nan 0.000 0.552 245 R N -0.018 120.541 120.500 0.097 0.000 2.092 245 R HA 0.080 4.419 4.340 -0.001 0.000 0.231 245 R C 2.355 178.717 176.300 0.103 0.000 1.119 245 R CA 0.955 57.129 56.100 0.123 0.000 0.970 245 R CB -0.895 29.471 30.300 0.109 0.000 0.864 245 R HN 0.343 nan 8.270 nan 0.000 0.440 246 L N 0.256 121.508 121.223 0.050 0.000 2.017 246 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 246 L C 2.006 178.865 176.870 -0.018 0.000 1.073 246 L CA 1.731 56.569 54.840 -0.003 0.000 0.745 246 L CB -0.492 41.546 42.059 -0.034 0.000 0.894 246 L HN 0.277 nan 8.230 nan 0.000 0.432 247 I N -0.412 120.162 120.570 0.007 0.000 2.163 247 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 247 I C 2.293 178.435 176.117 0.041 0.000 1.085 247 I CA 1.594 62.897 61.300 0.004 0.000 1.347 247 I CB -0.544 37.466 38.000 0.017 0.000 1.044 247 I HN 0.365 nan 8.210 nan 0.000 0.408 248 D N 0.855 121.312 120.400 0.094 0.000 2.106 248 D HA -0.175 4.465 4.640 -0.001 0.000 0.191 248 D C 2.200 178.652 176.300 0.253 0.000 0.997 248 D CA 1.594 55.687 54.000 0.155 0.000 0.834 248 D CB -0.127 40.810 40.800 0.228 0.000 0.956 248 D HN 0.105 nan 8.370 nan 0.000 0.448 249 V N 0.612 120.707 119.914 0.302 0.000 2.343 249 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 249 V C 2.783 179.015 176.094 0.229 0.000 1.051 249 V CA 1.190 63.705 62.300 0.359 0.000 1.036 249 V CB -0.426 31.513 31.823 0.194 0.000 0.654 249 V HN 0.279 nan 8.190 nan 0.000 0.451 250 L N -0.420 120.807 121.223 0.007 0.000 2.046 250 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 250 L C 2.556 179.427 176.870 0.001 0.000 1.077 250 L CA 1.602 56.385 54.840 -0.095 0.000 0.747 250 L CB -0.625 41.306 42.059 -0.214 0.000 0.896 250 L HN 0.386 nan 8.230 nan 0.000 0.432 251 E N 0.104 120.309 120.200 0.008 0.000 2.209 251 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 251 E C 1.911 178.489 176.600 -0.037 0.000 0.993 251 E CA 1.102 57.496 56.400 -0.010 0.000 0.819 251 E CB 0.108 29.801 29.700 -0.012 0.000 0.745 251 E HN 0.495 nan 8.360 nan 0.000 0.477 252 K N -0.984 119.388 120.400 -0.047 0.000 2.335 252 K HA 0.062 4.382 4.320 -0.001 0.000 0.195 252 K C 0.392 176.745 176.600 -0.413 0.000 1.058 252 K CA 0.414 56.533 56.287 -0.280 0.000 0.988 252 K CB 0.626 32.882 32.500 -0.408 0.000 0.880 252 K HN 0.080 nan 8.250 nan 0.000 0.513 253 Y N -0.041 120.395 120.300 0.227 0.000 2.779 253 Y HA 0.078 4.628 4.550 -0.001 0.000 0.251 253 Y C 1.670 177.814 175.900 0.407 0.000 1.145 253 Y CA -0.552 57.742 58.100 0.324 0.000 1.201 253 Y CB 0.415 39.181 38.460 0.509 0.000 1.281 253 Y HN -0.015 nan 8.280 nan 0.000 0.563 254 S N -0.342 115.575 115.700 0.361 0.000 2.383 254 S HA -0.205 4.265 4.470 -0.001 0.000 0.229 254 S C 1.704 176.517 174.600 0.355 0.000 1.030 254 S CA 1.749 60.162 58.200 0.354 0.000 1.002 254 S CB -0.185 63.084 63.200 0.115 0.000 0.829 254 S HN 0.379 nan 8.310 nan 0.000 0.467 255 N N 1.931 120.759 118.700 0.213 0.000 2.188 255 N HA -0.024 4.716 4.740 -0.001 0.000 0.184 255 N C 1.644 177.225 175.510 0.119 0.000 1.018 255 N CA 1.413 54.544 53.050 0.135 0.000 0.858 255 N CB -0.424 38.108 38.487 0.076 0.000 0.989 255 N HN 0.655 nan 8.380 nan 0.000 0.426 256 K N -0.556 119.893 120.400 0.083 0.000 2.057 256 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 256 K C 0.811 177.176 176.600 -0.393 0.000 1.050 256 K CA 1.261 57.411 56.287 -0.228 0.000 0.935 256 K CB 0.023 32.256 32.500 -0.446 0.000 0.715 256 K HN 0.083 nan 8.250 nan 0.000 0.439 257 F N -2.035 118.003 119.950 0.146 0.000 2.752 257 F HA 0.236 4.763 4.527 -0.001 0.000 0.310 257 F C 0.578 176.231 175.800 -0.244 0.000 1.097 257 F CA -0.378 57.534 58.000 -0.146 0.000 1.238 257 F CB 0.634 39.329 39.000 -0.508 0.000 1.061 257 F HN -0.135 nan 8.300 nan 0.000 0.591 258 F N -0.256 119.877 119.950 0.305 0.000 2.735 258 F HA 0.320 4.847 4.527 -0.001 0.000 0.304 258 F C 1.409 177.274 175.800 0.107 0.000 1.119 258 F CA -0.226 57.902 58.000 0.214 0.000 1.280 258 F CB -0.042 39.064 39.000 0.176 0.000 0.994 258 F HN -0.249 nan 8.300 nan 0.000 0.520 259 R N -0.616 119.983 120.500 0.165 0.000 2.310 259 R HA 0.139 4.478 4.340 -0.001 0.000 0.202 259 R C -0.020 175.952 176.300 -0.548 0.000 0.933 259 R CA 0.690 56.651 56.100 -0.232 0.000 1.054 259 R CB -0.026 30.002 30.300 -0.454 0.000 0.985 259 R HN 0.231 nan 8.270 nan 0.000 0.489 260 F N -0.375 119.635 119.950 0.100 0.000 2.814 260 F HA 0.223 4.749 4.527 -0.001 0.000 0.326 260 F C -0.006 175.850 175.800 0.093 0.000 1.159 260 F CA -0.707 57.341 58.000 0.081 0.000 1.234 260 F CB 0.765 39.805 39.000 0.066 0.000 1.016 260 F HN -0.321 nan 8.300 nan 0.000 0.510 261 V N 1.940 121.980 119.914 0.210 0.000 2.585 261 V HA -0.034 4.085 4.120 -0.001 0.000 0.296 261 V C 0.515 176.677 176.094 0.115 0.000 1.035 261 V CA 0.712 63.121 62.300 0.183 0.000 1.084 261 V CB 0.781 32.718 31.823 0.190 0.000 0.953 261 V HN 0.294 nan 8.190 nan 0.000 0.483 262 D N 2.019 122.483 120.400 0.107 0.000 2.422 262 D HA 0.136 4.776 4.640 -0.001 0.000 0.218 262 D C -0.263 175.855 176.300 -0.304 0.000 1.047 262 D CA 0.826 54.780 54.000 -0.076 0.000 0.885 262 D CB 0.545 41.326 40.800 -0.031 0.000 1.035 262 D HN 0.569 nan 8.370 nan 0.000 0.502 263 Y N 0.758 121.039 120.300 -0.031 0.000 2.442 263 Y HA 0.289 4.839 4.550 -0.001 0.000 0.344 263 Y C -0.009 175.882 175.900 -0.015 0.000 0.976 263 Y CA -1.152 56.922 58.100 -0.043 0.000 1.040 263 Y CB 1.946 40.365 38.460 -0.069 0.000 1.228 263 Y HN -0.328 nan 8.280 nan 0.000 0.451 264 K N 1.392 121.867 120.400 0.125 0.000 2.324 264 K HA 0.865 5.185 4.320 -0.001 0.000 0.253 264 K C -1.912 174.694 176.600 0.011 0.000 0.932 264 K CA -0.868 55.452 56.287 0.055 0.000 0.799 264 K CB 2.147 34.659 32.500 0.021 0.000 1.154 264 K HN 0.384 nan 8.250 nan 0.000 0.425 265 V N 3.853 123.719 119.914 -0.081 0.000 2.448 265 V HA 0.306 4.426 4.120 -0.001 0.000 0.295 265 V C -0.934 175.032 176.094 -0.215 0.000 1.025 265 V CA -0.956 61.221 62.300 -0.204 0.000 0.859 265 V CB 1.294 32.810 31.823 -0.512 0.000 0.988 265 V HN 0.641 nan 8.190 nan 0.000 0.431 266 L N 4.340 125.468 121.223 -0.158 0.000 2.272 266 L HA 0.462 4.801 4.340 -0.001 0.000 0.284 266 L C -0.008 176.781 176.870 -0.134 0.000 1.045 266 L CA 0.108 54.863 54.840 -0.143 0.000 0.842 266 L CB 0.853 42.852 42.059 -0.099 0.000 1.224 266 L HN 0.572 nan 8.230 nan 0.000 0.430 267 D N 3.344 123.630 120.400 -0.190 0.000 2.302 267 D HA 0.154 4.794 4.640 -0.001 0.000 0.248 267 D C 0.197 176.460 176.300 -0.062 0.000 1.094 267 D CA 0.163 54.103 54.000 -0.099 0.000 0.897 267 D CB 0.863 41.609 40.800 -0.089 0.000 1.200 267 D HN 0.388 nan 8.370 nan 0.000 0.429 268 E N 1.544 121.747 120.200 0.004 0.000 2.320 268 E HA -0.239 4.110 4.350 -0.001 0.000 0.234 268 E C 0.775 177.341 176.600 -0.057 0.000 1.183 268 E CA 0.748 57.126 56.400 -0.036 0.000 0.713 268 E CB -1.920 27.717 29.700 -0.105 0.000 1.226 268 E HN 0.528 nan 8.360 nan 0.000 0.382 269 A N 1.148 123.952 122.820 -0.026 0.000 1.948 269 A HA -0.279 4.040 4.320 -0.001 0.000 0.220 269 A C 1.947 179.511 177.584 -0.034 0.000 1.177 269 A CA 2.088 54.096 52.037 -0.048 0.000 0.636 269 A CB -0.256 18.712 19.000 -0.053 0.000 0.815 269 A HN 0.512 nan 8.150 nan 0.000 0.449 270 D N -0.315 120.081 120.400 -0.007 0.000 2.117 270 D HA -0.228 4.411 4.640 -0.001 0.000 0.197 270 D C 1.945 178.260 176.300 0.024 0.000 0.987 270 D CA 1.600 55.610 54.000 0.018 0.000 0.829 270 D CB -0.552 40.279 40.800 0.053 0.000 0.961 270 D HN 0.369 nan 8.370 nan 0.000 0.460 271 R N 0.742 121.242 120.500 0.001 0.000 2.081 271 R HA 0.036 4.376 4.340 -0.001 0.000 0.235 271 R C 2.474 178.830 176.300 0.093 0.000 1.131 271 R CA 0.927 57.050 56.100 0.039 0.000 0.960 271 R CB -0.841 29.446 30.300 -0.021 0.000 0.856 271 R HN 0.261 nan 8.270 nan 0.000 0.436 272 L N 0.121 121.309 121.223 -0.058 0.000 2.465 272 L HA -0.016 4.324 4.340 -0.001 0.000 0.224 272 L C 1.247 178.149 176.870 0.052 0.000 1.145 272 L CA 0.565 55.331 54.840 -0.124 0.000 0.834 272 L CB -0.071 41.842 42.059 -0.244 0.000 0.944 272 L HN 0.214 nan 8.230 nan 0.000 0.451 273 L N -1.294 119.961 121.223 0.053 0.000 2.728 273 L HA 0.174 4.514 4.340 -0.001 0.000 0.238 273 L C 0.735 177.647 176.870 0.070 0.000 1.143 273 L CA -0.199 54.673 54.840 0.053 0.000 0.937 273 L CB 0.131 42.200 42.059 0.016 0.000 1.225 273 L HN 0.162 nan 8.230 nan 0.000 0.507 274 E N 0.591 120.854 120.200 0.105 0.000 2.369 274 E HA 0.207 4.556 4.350 -0.001 0.000 0.255 274 E C -0.005 176.630 176.600 0.058 0.000 1.172 274 E CA -0.743 55.703 56.400 0.077 0.000 0.932 274 E CB 1.213 30.963 29.700 0.084 0.000 1.040 274 E HN -0.054 nan 8.360 nan 0.000 0.454 275 I N 1.320 121.896 120.570 0.010 0.000 2.710 275 I HA -0.044 4.126 4.170 -0.001 0.000 0.286 275 I C 1.548 177.621 176.117 -0.073 0.000 1.181 275 I CA 1.272 62.559 61.300 -0.023 0.000 1.430 275 I CB -0.357 37.621 38.000 -0.037 0.000 1.367 275 I HN 0.943 nan 8.210 nan 0.000 0.577 276 G N 4.941 113.684 108.800 -0.094 0.000 2.258 276 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.233 276 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.233 276 G C 0.584 175.306 174.900 -0.297 0.000 1.006 276 G CA 0.071 45.042 45.100 -0.215 0.000 0.620 276 G HN 0.480 nan 8.290 nan 0.000 0.511 277 F N 0.020 119.961 119.950 -0.015 0.000 2.637 277 F HA 0.420 4.947 4.527 -0.001 0.000 0.284 277 F C 2.344 178.134 175.800 -0.017 0.000 1.105 277 F CA 0.741 58.732 58.000 -0.015 0.000 1.356 277 F CB -0.340 38.649 39.000 -0.017 0.000 1.096 277 F HN 0.163 nan 8.300 nan 0.000 0.616 278 R N 0.866 121.461 120.500 0.159 0.000 2.083 278 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 278 R C 1.543 177.877 176.300 0.057 0.000 1.137 278 R CA 2.238 58.389 56.100 0.085 0.000 0.951 278 R CB -0.334 29.996 30.300 0.050 0.000 0.851 278 R HN 0.093 nan 8.270 nan 0.000 0.434 279 D N 0.484 120.910 120.400 0.044 0.000 2.149 279 D HA -0.153 4.487 4.640 -0.001 0.000 0.198 279 D C 1.457 177.779 176.300 0.035 0.000 0.990 279 D CA 1.254 55.270 54.000 0.026 0.000 0.839 279 D CB -0.359 40.447 40.800 0.010 0.000 0.948 279 D HN 0.279 nan 8.370 nan 0.000 0.460 280 D N 0.003 120.442 120.400 0.066 0.000 2.117 280 D HA -0.090 4.550 4.640 -0.001 0.000 0.198 280 D C 2.150 178.479 176.300 0.048 0.000 0.982 280 D CA 0.240 54.283 54.000 0.072 0.000 0.828 280 D CB -0.117 40.766 40.800 0.138 0.000 0.967 280 D HN 0.132 nan 8.370 nan 0.000 0.464 281 L N 1.035 122.289 121.223 0.052 0.000 2.141 281 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 281 L C 2.093 178.964 176.870 0.002 0.000 1.094 281 L CA 1.369 56.217 54.840 0.012 0.000 0.763 281 L CB -0.775 41.285 42.059 0.002 0.000 0.908 281 L HN 0.128 nan 8.230 nan 0.000 0.437 282 E N -1.003 119.202 120.200 0.009 0.000 2.107 282 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 282 E C 1.976 178.573 176.600 -0.004 0.000 0.982 282 E CA 1.466 57.866 56.400 0.000 0.000 0.809 282 E CB 0.089 29.790 29.700 0.003 0.000 0.756 282 E HN 0.442 nan 8.360 nan 0.000 0.459 283 T N 1.435 115.988 114.554 -0.001 0.000 2.701 283 T HA -0.122 4.227 4.350 -0.001 0.000 0.263 283 T C 2.004 176.693 174.700 -0.018 0.000 1.040 283 T CA 0.872 62.968 62.100 -0.007 0.000 1.147 283 T CB -0.206 68.662 68.868 -0.002 0.000 0.865 283 T HN 0.082 nan 8.240 nan 0.000 0.426 284 I N 1.002 121.560 120.570 -0.020 0.000 2.118 284 I HA -0.225 3.944 4.170 -0.001 0.000 0.241 284 I C 2.807 178.902 176.117 -0.035 0.000 1.070 284 I CA 1.257 62.534 61.300 -0.039 0.000 1.327 284 I CB -0.404 37.573 38.000 -0.039 0.000 1.034 284 I HN 0.232 nan 8.210 nan 0.000 0.405 285 S N 0.486 116.171 115.700 -0.024 0.000 2.368 285 S HA -0.136 4.333 4.470 -0.001 0.000 0.225 285 S C 2.127 176.716 174.600 -0.018 0.000 1.030 285 S CA 1.573 59.761 58.200 -0.020 0.000 0.999 285 S CB -0.691 62.498 63.200 -0.018 0.000 0.844 285 S HN 0.575 nan 8.310 nan 0.000 0.459 286 G N 1.356 110.146 108.800 -0.018 0.000 2.418 286 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.217 286 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.217 286 G C 1.406 176.295 174.900 -0.018 0.000 1.158 286 G CA 0.955 46.045 45.100 -0.016 0.000 0.771 286 G HN 0.569 nan 8.290 nan 0.000 0.545 287 I N 0.317 120.873 120.570 -0.024 0.000 2.163 287 I HA -0.111 4.059 4.170 -0.001 0.000 0.240 287 I C 2.741 178.848 176.117 -0.017 0.000 1.081 287 I CA 0.656 61.941 61.300 -0.026 0.000 1.353 287 I CB -0.255 37.719 38.000 -0.044 0.000 1.054 287 I HN 0.116 nan 8.210 nan 0.000 0.407 288 L N 0.481 121.694 121.223 -0.018 0.000 2.042 288 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 288 L C 2.306 179.179 176.870 0.005 0.000 1.076 288 L CA 1.389 56.236 54.840 0.012 0.000 0.749 288 L CB -0.823 41.248 42.059 0.021 0.000 0.893 288 L HN 0.340 nan 8.230 nan 0.000 0.432 289 N N -0.181 118.514 118.700 -0.009 0.000 2.142 289 N HA -0.201 4.539 4.740 -0.001 0.000 0.186 289 N C 1.758 177.256 175.510 -0.021 0.000 1.023 289 N CA 1.148 54.188 53.050 -0.016 0.000 0.852 289 N CB -0.129 38.347 38.487 -0.018 0.000 0.998 289 N HN 0.391 nan 8.380 nan 0.000 0.424 290 E N 0.736 120.925 120.200 -0.018 0.000 2.051 290 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 290 E C 0.908 177.493 176.600 -0.025 0.000 0.991 290 E CA 1.034 57.422 56.400 -0.020 0.000 0.799 290 E CB 0.213 29.904 29.700 -0.015 0.000 0.748 290 E HN 0.061 nan 8.360 nan 0.000 0.449 291 K N 1.064 121.452 120.400 -0.020 0.000 2.418 291 K HA 0.018 4.338 4.320 -0.001 0.000 0.195 291 K C 0.679 177.231 176.600 -0.080 0.000 1.035 291 K CA -0.053 56.217 56.287 -0.028 0.000 1.003 291 K CB -0.479 32.030 32.500 0.015 0.000 0.793 291 K HN 0.159 nan 8.250 nan 0.000 0.494 292 N N 1.814 120.468 118.700 -0.077 0.000 2.454 292 N HA -0.061 4.678 4.740 -0.001 0.000 0.260 292 N C 0.825 176.231 175.510 -0.174 0.000 1.218 292 N CA 0.263 53.237 53.050 -0.126 0.000 0.904 292 N CB 0.960 39.406 38.487 -0.068 0.000 1.065 292 N HN 0.067 nan 8.380 nan 0.000 0.462 293 S N 3.492 119.002 115.700 -0.316 0.000 2.453 293 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 293 S C 1.388 175.921 174.600 -0.111 0.000 1.005 293 S CA 0.684 58.719 58.200 -0.275 0.000 0.949 293 S CB 0.248 63.142 63.200 -0.510 0.000 0.774 293 S HN 0.589 nan 8.310 nan 0.000 0.510 294 K N 1.229 121.584 120.400 -0.075 0.000 2.056 294 K HA 0.186 4.506 4.320 -0.001 0.000 0.205 294 K C 0.634 177.220 176.600 -0.024 0.000 1.035 294 K CA 0.994 57.269 56.287 -0.020 0.000 0.955 294 K CB 0.125 32.629 32.500 0.006 0.000 0.769 294 K HN 0.531 nan 8.250 nan 0.000 0.447 295 S N -2.158 113.523 115.700 -0.032 0.000 2.615 295 S HA 0.456 4.926 4.470 -0.001 0.000 0.268 295 S C 0.059 174.641 174.600 -0.031 0.000 1.146 295 S CA -0.470 57.713 58.200 -0.028 0.000 0.818 295 S CB 1.305 64.493 63.200 -0.020 0.000 1.111 295 S HN 0.096 nan 8.310 nan 0.000 0.465 296 A N 0.579 123.383 122.820 -0.027 0.000 2.121 296 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 296 A C 1.316 178.884 177.584 -0.025 0.000 1.154 296 A CA 1.647 53.669 52.037 -0.025 0.000 0.679 296 A CB -0.832 18.155 19.000 -0.021 0.000 0.795 296 A HN 0.920 nan 8.150 nan 0.000 0.458 297 D N -1.507 118.877 120.400 -0.026 0.000 2.402 297 D HA -0.043 4.597 4.640 -0.001 0.000 0.216 297 D C 0.991 177.267 176.300 -0.041 0.000 1.128 297 D CA 0.012 53.994 54.000 -0.030 0.000 0.833 297 D CB -0.945 39.841 40.800 -0.024 0.000 0.971 297 D HN 0.443 nan 8.370 nan 0.000 0.503 298 N N 0.996 119.670 118.700 -0.043 0.000 2.084 298 N HA -0.102 4.637 4.740 -0.001 0.000 0.190 298 N C 0.490 175.944 175.510 -0.092 0.000 1.030 298 N CA 0.445 53.462 53.050 -0.056 0.000 0.849 298 N CB 0.104 38.568 38.487 -0.039 0.000 1.012 298 N HN 0.193 nan 8.380 nan 0.000 0.423 299 I N 2.367 122.888 120.570 -0.081 0.000 2.598 299 I HA -0.038 4.131 4.170 -0.001 0.000 0.284 299 I C 0.331 176.367 176.117 -0.135 0.000 1.140 299 I CA 0.277 61.511 61.300 -0.109 0.000 1.420 299 I CB 0.622 38.592 38.000 -0.051 0.000 1.387 299 I HN 0.057 nan 8.210 nan 0.000 0.553 300 K N 4.717 124.969 120.400 -0.246 0.000 2.143 300 K HA 0.431 4.750 4.320 -0.001 0.000 0.272 300 K C -0.502 176.066 176.600 -0.053 0.000 1.001 300 K CA -0.480 55.697 56.287 -0.184 0.000 0.915 300 K CB 1.290 33.591 32.500 -0.331 0.000 1.047 300 K HN 0.488 nan 8.250 nan 0.000 0.458 301 T N 3.282 117.837 114.554 0.002 0.000 2.807 301 T HA 0.419 4.769 4.350 -0.001 0.000 0.279 301 T C -0.477 174.242 174.700 0.031 0.000 0.993 301 T CA -0.736 61.374 62.100 0.017 0.000 0.970 301 T CB 0.588 69.445 68.868 -0.019 0.000 0.950 301 T HN 0.277 nan 8.240 nan 0.000 0.441 302 L N 4.079 125.335 121.223 0.055 0.000 2.333 302 L HA 0.594 4.933 4.340 -0.001 0.000 0.280 302 L C -0.666 176.220 176.870 0.026 0.000 1.004 302 L CA -0.925 53.955 54.840 0.066 0.000 0.820 302 L CB 1.319 43.514 42.059 0.228 0.000 1.247 302 L HN 0.370 nan 8.230 nan 0.000 0.416 303 L N 3.715 124.876 121.223 -0.103 0.000 2.305 303 L HA 0.555 4.895 4.340 -0.001 0.000 0.284 303 L C -1.014 175.729 176.870 -0.211 0.000 1.013 303 L CA -0.244 54.527 54.840 -0.115 0.000 0.819 303 L CB 1.525 43.469 42.059 -0.192 0.000 1.227 303 L HN 0.422 nan 8.230 nan 0.000 0.417 304 F N 1.496 121.383 119.950 -0.106 0.000 2.520 304 F HA 0.643 5.169 4.527 -0.001 0.000 0.322 304 F C 0.262 176.059 175.800 -0.005 0.000 1.103 304 F CA -0.375 57.607 58.000 -0.029 0.000 0.926 304 F CB 2.323 41.365 39.000 0.069 0.000 1.154 304 F HN 0.416 nan 8.300 nan 0.000 0.453 305 S N 0.896 116.693 115.700 0.161 0.000 2.578 305 S HA 0.611 5.081 4.470 -0.001 0.000 0.272 305 S C 0.044 174.744 174.600 0.167 0.000 1.145 305 S CA 0.052 58.360 58.200 0.180 0.000 0.835 305 S CB 1.204 64.486 63.200 0.137 0.000 1.104 305 S HN 0.774 nan 8.310 nan 0.000 0.458 306 A N 1.254 124.198 122.820 0.206 0.000 2.119 306 A HA 0.274 4.594 4.320 -0.001 0.000 0.216 306 A C 0.948 178.566 177.584 0.057 0.000 1.152 306 A CA 1.438 53.525 52.037 0.083 0.000 0.708 306 A CB -0.552 18.422 19.000 -0.043 0.000 0.805 306 A HN 1.299 nan 8.150 nan 0.000 0.460 307 T N -0.532 114.105 114.554 0.139 0.000 2.991 307 T HA 0.603 4.953 4.350 -0.001 0.000 0.347 307 T C -0.829 173.949 174.700 0.130 0.000 1.122 307 T CA -0.597 61.582 62.100 0.133 0.000 1.062 307 T CB 0.266 69.247 68.868 0.187 0.000 1.043 307 T HN 0.741 nan 8.240 nan 0.000 0.491 308 L N -0.155 121.138 121.223 0.117 0.000 2.710 308 L HA 1.018 5.358 4.340 -0.001 0.000 0.260 308 L C -1.447 175.551 176.870 0.214 0.000 0.993 308 L CA -0.992 53.917 54.840 0.114 0.000 0.877 308 L CB 1.352 43.426 42.059 0.026 0.000 1.461 308 L HN 0.569 nan 8.230 nan 0.000 0.413 309 D N -1.795 118.743 120.400 0.230 0.000 3.009 309 D HA 0.346 4.986 4.640 -0.001 0.000 0.318 309 D C -0.045 176.470 176.300 0.359 0.000 1.273 309 D CA -0.314 53.864 54.000 0.297 0.000 1.001 309 D CB 0.061 40.948 40.800 0.144 0.000 1.411 309 D HN 0.466 nan 8.370 nan 0.000 0.577 310 D N -0.921 119.634 120.400 0.257 0.000 2.182 310 D HA -0.109 4.531 4.640 -0.001 0.000 0.201 310 D C 1.682 178.060 176.300 0.131 0.000 0.986 310 D CA 1.249 55.377 54.000 0.212 0.000 0.847 310 D CB -0.086 40.805 40.800 0.152 0.000 0.942 310 D HN 0.175 nan 8.370 nan 0.000 0.467 311 K N 0.121 120.581 120.400 0.100 0.000 2.280 311 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 311 K C 2.393 179.021 176.600 0.047 0.000 1.047 311 K CA 0.811 57.135 56.287 0.062 0.000 0.942 311 K CB -0.983 31.548 32.500 0.051 0.000 0.739 311 K HN 0.435 nan 8.250 nan 0.000 0.457 312 V N -0.415 119.530 119.914 0.051 0.000 2.626 312 V HA -0.253 3.866 4.120 -0.001 0.000 0.252 312 V C 2.404 178.492 176.094 -0.010 0.000 1.067 312 V CA 2.060 64.367 62.300 0.011 0.000 1.081 312 V CB -0.808 31.004 31.823 -0.019 0.000 0.686 312 V HN 0.444 nan 8.190 nan 0.000 0.468 313 Q N 0.727 120.528 119.800 0.002 0.000 2.084 313 Q HA -0.263 4.077 4.340 -0.001 0.000 0.202 313 Q C 2.470 178.469 176.000 -0.003 0.000 0.978 313 Q CA 2.237 58.033 55.803 -0.011 0.000 0.844 313 Q CB -0.214 28.530 28.738 0.009 0.000 0.898 313 Q HN 0.761 nan 8.270 nan 0.000 0.426 314 K N 0.391 120.798 120.400 0.011 0.000 2.009 314 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 314 K C 2.132 178.734 176.600 0.003 0.000 1.049 314 K CA 1.462 57.754 56.287 0.009 0.000 0.929 314 K CB -0.276 32.233 32.500 0.015 0.000 0.714 314 K HN 0.303 nan 8.250 nan 0.000 0.440 315 L N 0.440 121.665 121.223 0.004 0.000 2.127 315 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 315 L C 2.375 179.242 176.870 -0.004 0.000 1.089 315 L CA 1.295 56.137 54.840 0.003 0.000 0.757 315 L CB -0.349 41.714 42.059 0.007 0.000 0.899 315 L HN 0.280 nan 8.230 nan 0.000 0.434 316 A N -0.831 121.981 122.820 -0.014 0.000 2.251 316 A HA -0.081 4.239 4.320 -0.001 0.000 0.209 316 A C 1.812 179.384 177.584 -0.020 0.000 1.187 316 A CA 0.595 52.618 52.037 -0.023 0.000 0.823 316 A CB -0.514 18.461 19.000 -0.042 0.000 0.846 316 A HN 0.409 nan 8.150 nan 0.000 0.486 317 N N 1.809 120.501 118.700 -0.014 0.000 2.091 317 N HA -0.207 4.533 4.740 -0.001 0.000 0.193 317 N C 1.191 176.694 175.510 -0.012 0.000 1.021 317 N CA 2.119 55.162 53.050 -0.011 0.000 0.862 317 N CB -0.298 38.185 38.487 -0.006 0.000 1.018 317 N HN 0.458 nan 8.380 nan 0.000 0.429 318 N N 0.021 118.715 118.700 -0.010 0.000 2.512 318 N HA -0.033 4.707 4.740 -0.001 0.000 0.183 318 N C 1.395 176.897 175.510 -0.013 0.000 1.073 318 N CA 0.890 53.934 53.050 -0.010 0.000 0.911 318 N CB 0.043 38.526 38.487 -0.007 0.000 0.964 318 N HN 0.691 nan 8.380 nan 0.000 0.447 319 I N -3.918 116.643 120.570 -0.016 0.000 4.082 319 I HA 0.278 4.447 4.170 -0.001 0.000 0.337 319 I C -0.148 175.955 176.117 -0.024 0.000 1.352 319 I CA -0.070 61.218 61.300 -0.020 0.000 1.097 319 I CB 0.225 38.212 38.000 -0.021 0.000 1.048 319 I HN -0.228 nan 8.210 nan 0.000 0.393 320 M N 2.355 121.940 119.600 -0.024 0.000 2.108 320 M HA 0.321 4.800 4.480 -0.001 0.000 0.354 320 M C 0.064 176.352 176.300 -0.021 0.000 1.229 320 M CA 0.089 55.373 55.300 -0.026 0.000 1.081 320 M CB 0.717 33.298 32.600 -0.031 0.000 1.606 320 M HN 0.123 nan 8.290 nan 0.000 0.467 321 N N 1.323 120.009 118.700 -0.022 0.000 2.395 321 N HA 0.027 4.766 4.740 -0.001 0.000 0.175 321 N C 0.059 175.560 175.510 -0.016 0.000 1.029 321 N CA 0.685 53.723 53.050 -0.021 0.000 0.897 321 N CB 0.464 38.934 38.487 -0.029 0.000 0.991 321 N HN 0.427 nan 8.380 nan 0.000 0.441 322 K N 1.317 121.711 120.400 -0.010 0.000 2.118 322 K HA 0.125 4.445 4.320 -0.001 0.000 0.264 322 K C 1.244 177.848 176.600 0.007 0.000 1.000 322 K CA -0.220 56.067 56.287 0.001 0.000 0.929 322 K CB 1.144 33.656 32.500 0.020 0.000 1.021 322 K HN 0.179 nan 8.250 nan 0.000 0.463 323 K N 0.051 120.457 120.400 0.010 0.000 2.211 323 K HA -0.041 4.279 4.320 -0.001 0.000 0.203 323 K C 0.018 176.632 176.600 0.022 0.000 1.050 323 K CA 1.200 57.495 56.287 0.012 0.000 0.945 323 K CB 0.285 32.791 32.500 0.009 0.000 0.732 323 K HN 0.459 nan 8.250 nan 0.000 0.451 324 E N 0.086 120.310 120.200 0.040 0.000 2.256 324 E HA 0.314 4.663 4.350 -0.001 0.000 0.267 324 E C -1.686 174.944 176.600 0.049 0.000 0.892 324 E CA -1.023 55.409 56.400 0.052 0.000 0.775 324 E CB 2.236 31.987 29.700 0.085 0.000 1.207 324 E HN 0.141 nan 8.360 nan 0.000 0.420 325 C N 3.726 123.031 119.300 0.009 0.000 2.364 325 C HA 0.448 4.908 4.460 -0.001 0.000 0.324 325 C C -1.014 173.932 174.990 -0.073 0.000 1.234 325 C CA -0.604 58.388 59.018 -0.044 0.000 1.417 325 C CB -0.148 27.558 27.740 -0.057 0.000 2.101 325 C HN 0.636 nan 8.230 nan 0.000 0.466 326 L N 5.921 127.049 121.223 -0.159 0.000 2.281 326 L HA 0.445 4.784 4.340 -0.001 0.000 0.285 326 L C -0.406 176.397 176.870 -0.111 0.000 1.074 326 L CA 0.234 54.985 54.840 -0.149 0.000 0.817 326 L CB 0.456 42.336 42.059 -0.299 0.000 1.168 326 L HN 0.712 nan 8.230 nan 0.000 0.434 327 F N 6.296 126.122 119.950 -0.207 0.000 2.313 327 F HA 0.426 4.953 4.527 -0.001 0.000 0.369 327 F C -0.624 175.091 175.800 -0.141 0.000 1.109 327 F CA -0.926 56.947 58.000 -0.211 0.000 1.132 327 F CB 0.471 39.279 39.000 -0.320 0.000 1.291 327 F HN 0.260 nan 8.300 nan 0.000 0.496 328 L N 5.789 127.127 121.223 0.192 0.000 2.259 328 L HA 0.311 4.651 4.340 -0.001 0.000 0.288 328 L C -0.642 176.345 176.870 0.196 0.000 1.051 328 L CA -0.410 54.507 54.840 0.128 0.000 0.824 328 L CB 0.619 42.677 42.059 -0.002 0.000 1.206 328 L HN 0.474 nan 8.230 nan 0.000 0.429 329 D N 1.445 121.962 120.400 0.194 0.000 2.308 329 D HA 0.224 4.864 4.640 -0.001 0.000 0.242 329 D C 0.791 177.138 176.300 0.078 0.000 1.059 329 D CA -0.270 53.831 54.000 0.169 0.000 0.830 329 D CB 2.015 42.861 40.800 0.078 0.000 1.161 329 D HN 0.545 nan 8.370 nan 0.000 0.494 330 T N -0.303 114.292 114.554 0.068 0.000 3.105 330 T HA 0.290 4.640 4.350 -0.001 0.000 0.253 330 T C 0.341 175.050 174.700 0.016 0.000 1.047 330 T CA -0.228 61.894 62.100 0.037 0.000 0.944 330 T CB -0.028 68.863 68.868 0.038 0.000 1.016 330 T HN 0.074 nan 8.240 nan 0.000 0.544 331 V N 1.871 121.796 119.914 0.019 0.000 2.656 331 V HA 0.375 4.494 4.120 -0.001 0.000 0.307 331 V C -0.377 175.707 176.094 -0.016 0.000 1.051 331 V CA -1.388 60.910 62.300 -0.004 0.000 0.893 331 V CB 1.913 33.738 31.823 0.004 0.000 0.999 331 V HN 0.361 nan 8.190 nan 0.000 0.426 332 D N 2.858 123.241 120.400 -0.029 0.000 2.378 332 D HA 0.157 4.797 4.640 -0.001 0.000 0.238 332 D C 1.259 177.530 176.300 -0.048 0.000 1.180 332 D CA 0.590 54.565 54.000 -0.041 0.000 0.895 332 D CB 1.164 41.941 40.800 -0.040 0.000 1.192 332 D HN 0.682 nan 8.370 nan 0.000 0.438 333 K N 1.919 122.277 120.400 -0.069 0.000 2.057 333 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 333 K C 1.488 178.056 176.600 -0.054 0.000 1.049 333 K CA 1.461 57.701 56.287 -0.079 0.000 0.931 333 K CB -0.510 31.922 32.500 -0.113 0.000 0.714 333 K HN 0.346 nan 8.250 nan 0.000 0.440 334 N N 0.107 118.778 118.700 -0.049 0.000 2.336 334 N HA 0.064 4.803 4.740 -0.001 0.000 0.189 334 N C -0.010 175.480 175.510 -0.032 0.000 1.113 334 N CA -0.009 53.018 53.050 -0.039 0.000 0.858 334 N CB 0.589 39.052 38.487 -0.039 0.000 0.970 334 N HN 0.775 nan 8.380 nan 0.000 0.471 335 E N 2.179 122.359 120.200 -0.032 0.000 2.338 335 E HA 0.120 4.470 4.350 -0.001 0.000 0.272 335 E C -2.262 174.323 176.600 -0.025 0.000 1.029 335 E CA -1.855 54.527 56.400 -0.030 0.000 0.872 335 E CB 0.870 30.550 29.700 -0.034 0.000 1.015 335 E HN 0.016 nan 8.360 nan 0.000 0.417 336 P HA 0.016 nan 4.420 nan 0.000 0.271 336 P C -0.455 176.834 177.300 -0.018 0.000 1.218 336 P CA 0.265 63.355 63.100 -0.016 0.000 0.780 336 P CB 0.789 32.483 31.700 -0.010 0.000 0.901 337 E N 0.963 121.158 120.200 -0.009 0.000 2.285 337 E HA 0.051 4.400 4.350 -0.001 0.000 0.194 337 E C 0.790 177.376 176.600 -0.024 0.000 0.997 337 E CA 0.042 56.433 56.400 -0.015 0.000 0.845 337 E CB 0.025 29.721 29.700 -0.007 0.000 0.782 337 E HN 0.565 nan 8.360 nan 0.000 0.491 338 A N 1.722 124.543 122.820 0.002 0.000 2.531 338 A HA -0.079 4.240 4.320 -0.001 0.000 0.236 338 A C -0.058 177.543 177.584 0.027 0.000 1.062 338 A CA -0.008 52.044 52.037 0.025 0.000 0.760 338 A CB 0.058 19.103 19.000 0.076 0.000 0.995 338 A HN 0.227 nan 8.150 nan 0.000 0.501 339 H N 2.178 121.238 119.070 -0.017 0.000 2.899 339 H HA 0.016 4.572 4.556 -0.001 0.000 0.303 339 H C 1.414 176.746 175.328 0.006 0.000 1.042 339 H CA 0.555 56.599 56.048 -0.007 0.000 1.479 339 H CB 0.866 30.622 29.762 -0.009 0.000 1.493 339 H HN 0.880 nan 8.280 nan 0.000 0.534 340 E N 5.206 125.423 120.200 0.028 0.000 2.268 340 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 340 E C 1.625 178.321 176.600 0.159 0.000 0.995 340 E CA 0.630 57.072 56.400 0.070 0.000 0.836 340 E CB -0.116 29.576 29.700 -0.014 0.000 0.763 340 E HN 0.569 nan 8.360 nan 0.000 0.491 341 R N 0.615 121.317 120.500 0.338 0.000 2.189 341 R HA 0.116 4.455 4.340 -0.001 0.000 0.218 341 R C 0.755 177.120 176.300 0.110 0.000 1.074 341 R CA 0.125 56.343 56.100 0.196 0.000 0.991 341 R CB -0.088 30.309 30.300 0.162 0.000 0.883 341 R HN 0.155 nan 8.270 nan 0.000 0.457 342 I N 1.933 122.572 120.570 0.116 0.000 2.533 342 I HA -0.060 4.110 4.170 -0.001 0.000 0.284 342 I C -0.104 176.056 176.117 0.071 0.000 1.109 342 I CA -0.099 61.242 61.300 0.069 0.000 1.412 342 I CB 0.688 38.722 38.000 0.057 0.000 1.396 342 I HN -0.051 nan 8.210 nan 0.000 0.543 343 D N 7.622 128.060 120.400 0.064 0.000 2.422 343 D HA 0.102 4.742 4.640 -0.001 0.000 0.227 343 D C -0.327 176.010 176.300 0.061 0.000 1.190 343 D CA -0.115 53.922 54.000 0.062 0.000 0.905 343 D CB 0.389 41.226 40.800 0.062 0.000 1.034 343 D HN 0.407 nan 8.370 nan 0.000 0.507 344 Q N 1.552 121.391 119.800 0.064 0.000 2.259 344 Q HA 0.508 4.847 4.340 -0.001 0.000 0.249 344 Q C -0.223 175.807 176.000 0.049 0.000 0.914 344 Q CA -0.572 55.275 55.803 0.073 0.000 0.904 344 Q CB 1.528 30.340 28.738 0.122 0.000 1.213 344 Q HN 0.533 nan 8.270 nan 0.000 0.428 345 S N -0.055 115.659 115.700 0.023 0.000 2.607 345 S HA 0.708 5.178 4.470 -0.001 0.000 0.273 345 S C -1.305 173.260 174.600 -0.058 0.000 1.148 345 S CA -0.905 57.285 58.200 -0.016 0.000 0.833 345 S CB 1.847 65.026 63.200 -0.034 0.000 1.130 345 S HN 0.434 nan 8.310 nan 0.000 0.470 346 V N 1.129 121.003 119.914 -0.066 0.000 2.656 346 V HA 0.799 4.919 4.120 -0.001 0.000 0.307 346 V C -1.502 174.526 176.094 -0.109 0.000 1.051 346 V CA -0.565 61.679 62.300 -0.093 0.000 0.893 346 V CB 1.703 33.517 31.823 -0.016 0.000 0.999 346 V HN 0.947 nan 8.190 nan 0.000 0.426 347 V N 8.091 127.895 119.914 -0.183 0.000 2.378 347 V HA 0.528 4.647 4.120 -0.001 0.000 0.288 347 V C -0.165 175.962 176.094 0.056 0.000 1.016 347 V CA -0.343 61.916 62.300 -0.068 0.000 0.840 347 V CB 1.451 33.183 31.823 -0.151 0.000 0.994 347 V HN 0.752 nan 8.190 nan 0.000 0.431 348 I N 4.009 124.642 120.570 0.105 0.000 2.339 348 I HA 0.456 4.626 4.170 -0.001 0.000 0.290 348 I C 0.428 176.646 176.117 0.168 0.000 0.994 348 I CA 0.259 61.630 61.300 0.117 0.000 1.191 348 I CB 1.631 39.684 38.000 0.088 0.000 1.343 348 I HN 0.518 nan 8.210 nan 0.000 0.458 349 S N 2.478 118.281 115.700 0.172 0.000 2.718 349 S HA 0.119 4.588 4.470 -0.001 0.000 0.300 349 S C 1.108 175.782 174.600 0.124 0.000 1.117 349 S CA -0.583 57.736 58.200 0.199 0.000 1.002 349 S CB 1.866 65.214 63.200 0.248 0.000 1.092 349 S HN 0.712 nan 8.310 nan 0.000 0.542 350 E N 0.511 120.777 120.200 0.111 0.000 2.216 350 E HA 0.093 4.443 4.350 -0.001 0.000 0.192 350 E C -0.070 176.572 176.600 0.070 0.000 0.988 350 E CA 0.697 57.141 56.400 0.074 0.000 0.834 350 E CB -0.242 29.494 29.700 0.059 0.000 0.772 350 E HN 0.563 nan 8.360 nan 0.000 0.479 351 K N -1.044 119.411 120.400 0.091 0.000 2.375 351 K HA 0.454 4.774 4.320 -0.001 0.000 0.249 351 K C 0.136 176.788 176.600 0.087 0.000 0.942 351 K CA -0.371 55.969 56.287 0.089 0.000 0.806 351 K CB 1.569 34.132 32.500 0.105 0.000 1.227 351 K HN 0.095 nan 8.250 nan 0.000 0.430 352 F N 2.526 122.436 119.950 -0.066 0.000 2.091 352 F HA -0.290 4.237 4.527 -0.001 0.000 0.299 352 F C 1.947 177.702 175.800 -0.076 0.000 1.103 352 F CA 2.395 60.330 58.000 -0.108 0.000 1.228 352 F CB -0.062 38.799 39.000 -0.231 0.000 0.984 352 F HN 0.738 nan 8.300 nan 0.000 0.477 353 A N 0.508 123.368 122.820 0.067 0.000 1.948 353 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 353 A C 1.913 179.298 177.584 -0.330 0.000 1.177 353 A CA 2.010 54.000 52.037 -0.078 0.000 0.636 353 A CB -1.015 18.028 19.000 0.072 0.000 0.815 353 A HN 0.564 nan 8.150 nan 0.000 0.449 354 N N 0.377 119.028 118.700 -0.081 0.000 2.364 354 N HA -0.075 4.665 4.740 -0.001 0.000 0.183 354 N C 1.710 177.202 175.510 -0.029 0.000 1.022 354 N CA 1.308 54.429 53.050 0.118 0.000 0.883 354 N CB -0.443 38.239 38.487 0.326 0.000 0.965 354 N HN 0.454 nan 8.380 nan 0.000 0.438 355 S N 0.728 116.299 115.700 -0.215 0.000 2.399 355 S HA 0.021 4.490 4.470 -0.001 0.000 0.231 355 S C 1.948 176.295 174.600 -0.422 0.000 1.022 355 S CA 0.484 58.518 58.200 -0.276 0.000 0.983 355 S CB -0.098 62.918 63.200 -0.307 0.000 0.803 355 S HN 0.323 nan 8.310 nan 0.000 0.480 356 I N 0.607 120.904 120.570 -0.455 0.000 2.179 356 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 356 I C 1.842 177.746 176.117 -0.355 0.000 1.088 356 I CA 1.325 62.377 61.300 -0.414 0.000 1.357 356 I CB -0.471 37.258 38.000 -0.453 0.000 1.051 356 I HN 0.223 nan 8.210 nan 0.000 0.409 357 F N 1.145 121.050 119.950 -0.075 0.000 2.146 357 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 357 F C 2.677 178.364 175.800 -0.188 0.000 1.096 357 F CA 0.908 58.897 58.000 -0.019 0.000 1.275 357 F CB -1.496 37.601 39.000 0.163 0.000 1.008 357 F HN -0.013 nan 8.300 nan 0.000 0.480 358 A N 0.377 122.948 122.820 -0.415 0.000 1.908 358 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 358 A C 2.483 179.645 177.584 -0.705 0.000 1.181 358 A CA 2.150 53.589 52.037 -0.996 0.000 0.627 358 A CB -1.349 16.974 19.000 -1.128 0.000 0.818 358 A HN 0.319 nan 8.150 nan 0.000 0.445 359 A N -0.708 121.528 122.820 -0.974 0.000 1.902 359 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 359 A C 2.240 179.692 177.584 -0.220 0.000 1.181 359 A CA 1.764 53.257 52.037 -0.908 0.000 0.623 359 A CB -0.962 17.561 19.000 -0.796 0.000 0.818 359 A HN 0.406 nan 8.150 nan 0.000 0.443 360 V N 0.272 120.144 119.914 -0.071 0.000 2.332 360 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 360 V C 2.447 178.683 176.094 0.236 0.000 1.055 360 V CA 2.320 64.735 62.300 0.193 0.000 1.038 360 V CB -0.810 31.107 31.823 0.157 0.000 0.651 360 V HN 0.624 nan 8.190 nan 0.000 0.450 361 E N -0.731 119.546 120.200 0.127 0.000 2.106 361 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 361 E C 2.134 178.803 176.600 0.115 0.000 0.984 361 E CA 1.472 57.957 56.400 0.142 0.000 0.806 361 E CB -0.227 29.575 29.700 0.170 0.000 0.750 361 E HN 0.776 nan 8.360 nan 0.000 0.458 362 H N 0.924 120.003 119.070 0.016 0.000 2.321 362 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 362 H C 2.015 177.316 175.328 -0.045 0.000 1.087 362 H CA 1.794 57.868 56.048 0.045 0.000 1.319 362 H CB -0.093 29.781 29.762 0.187 0.000 1.379 362 H HN 0.044 nan 8.280 nan 0.000 0.501 363 I N 0.252 120.824 120.570 0.004 0.000 2.286 363 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 363 I C 2.620 178.493 176.117 -0.407 0.000 1.115 363 I CA 1.432 62.576 61.300 -0.260 0.000 1.392 363 I CB -0.292 37.463 38.000 -0.409 0.000 1.065 363 I HN 0.290 nan 8.210 nan 0.000 0.418 364 K N 1.324 121.668 120.400 -0.094 0.000 2.032 364 K HA -0.269 4.051 4.320 -0.001 0.000 0.209 364 K C 2.243 178.789 176.600 -0.090 0.000 1.048 364 K CA 1.706 58.036 56.287 0.072 0.000 0.927 364 K CB -0.055 32.586 32.500 0.235 0.000 0.712 364 K HN 0.110 nan 8.250 nan 0.000 0.441 365 K N 0.070 120.386 120.400 -0.141 0.000 2.026 365 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 365 K C 2.223 178.641 176.600 -0.303 0.000 1.048 365 K CA 1.526 57.703 56.287 -0.184 0.000 0.929 365 K CB 0.071 32.465 32.500 -0.177 0.000 0.713 365 K HN 0.118 nan 8.250 nan 0.000 0.439 366 Q N 0.574 120.068 119.800 -0.511 0.000 2.084 366 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 366 Q C 2.184 177.825 176.000 -0.599 0.000 0.978 366 Q CA 1.360 56.741 55.803 -0.704 0.000 0.844 366 Q CB -0.215 27.740 28.738 -1.305 0.000 0.898 366 Q HN 0.460 nan 8.270 nan 0.000 0.426 367 I N 0.634 120.907 120.570 -0.495 0.000 2.226 367 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 367 I C 2.565 178.592 176.117 -0.150 0.000 1.100 367 I CA 1.106 62.251 61.300 -0.259 0.000 1.374 367 I CB -0.235 37.670 38.000 -0.159 0.000 1.057 367 I HN 0.189 nan 8.210 nan 0.000 0.413 368 K N 1.207 121.525 120.400 -0.136 0.000 2.001 368 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 368 K C 1.952 178.494 176.600 -0.097 0.000 1.048 368 K CA 1.583 57.819 56.287 -0.085 0.000 0.932 368 K CB -0.012 32.450 32.500 -0.063 0.000 0.715 368 K HN 0.301 nan 8.250 nan 0.000 0.437 369 E N -0.056 120.064 120.200 -0.134 0.000 2.150 369 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 369 E C 1.697 178.228 176.600 -0.114 0.000 0.985 369 E CA 0.845 57.175 56.400 -0.116 0.000 0.814 369 E CB 0.148 29.769 29.700 -0.132 0.000 0.752 369 E HN 0.257 nan 8.360 nan 0.000 0.466 370 R N 0.780 121.191 120.500 -0.148 0.000 2.359 370 R HA 0.014 4.354 4.340 -0.001 0.000 0.231 370 R C -0.200 176.053 176.300 -0.079 0.000 0.913 370 R CA 0.155 56.179 56.100 -0.126 0.000 1.075 370 R CB 0.179 30.377 30.300 -0.170 0.000 1.087 370 R HN -0.001 nan 8.270 nan 0.000 0.515 371 D N 0.770 121.130 120.400 -0.067 0.000 2.689 371 D HA -0.203 4.436 4.640 -0.001 0.000 0.237 371 D C -0.460 175.829 176.300 -0.018 0.000 1.148 371 D CA 1.095 55.074 54.000 -0.036 0.000 0.656 371 D CB -1.224 39.560 40.800 -0.026 0.000 1.050 371 D HN 0.237 nan 8.370 nan 0.000 0.426 372 S N -1.691 113.997 115.700 -0.020 0.000 3.011 372 S HA -0.296 4.173 4.470 -0.001 0.000 0.278 372 S C 0.279 174.914 174.600 0.057 0.000 1.300 372 S CA 0.875 59.087 58.200 0.021 0.000 1.248 372 S CB -1.099 62.118 63.200 0.028 0.000 1.517 372 S HN 0.669 nan 8.310 nan 0.000 0.685 373 N N 1.327 120.046 118.700 0.032 0.000 3.050 373 N HA 0.328 5.068 4.740 -0.001 0.000 0.289 373 N C -0.852 174.710 175.510 0.086 0.000 1.209 373 N CA 0.275 53.358 53.050 0.053 0.000 1.154 373 N CB -0.037 38.454 38.487 0.006 0.000 1.444 373 N HN 0.527 nan 8.380 nan 0.000 0.529 374 Y N 0.644 120.949 120.300 0.009 0.000 2.332 374 Y HA 0.295 4.844 4.550 -0.001 0.000 0.325 374 Y C -0.882 175.126 175.900 0.180 0.000 1.054 374 Y CA -1.184 56.948 58.100 0.054 0.000 1.119 374 Y CB 1.129 39.563 38.460 -0.045 0.000 1.168 374 Y HN 0.028 nan 8.280 nan 0.000 0.439 375 K N 4.913 125.364 120.400 0.084 0.000 2.394 375 K HA 0.907 5.227 4.320 -0.001 0.000 0.260 375 K C -1.606 174.800 176.600 -0.324 0.000 0.967 375 K CA -0.494 55.691 56.287 -0.171 0.000 0.855 375 K CB 0.869 33.200 32.500 -0.282 0.000 1.101 375 K HN 0.726 nan 8.250 nan 0.000 0.433 376 A N 4.655 127.292 122.820 -0.305 0.000 2.515 376 A HA 0.706 5.026 4.320 -0.001 0.000 0.296 376 A C -1.257 176.275 177.584 -0.085 0.000 1.094 376 A CA -0.871 51.001 52.037 -0.274 0.000 0.718 376 A CB 1.007 19.680 19.000 -0.546 0.000 1.307 376 A HN 0.699 nan 8.150 nan 0.000 0.408 377 I N 1.496 122.021 120.570 -0.075 0.000 2.465 377 I HA 0.469 4.639 4.170 -0.001 0.000 0.291 377 I C -0.891 175.124 176.117 -0.170 0.000 1.014 377 I CA -0.375 60.802 61.300 -0.204 0.000 1.093 377 I CB 1.860 39.742 38.000 -0.198 0.000 1.267 377 I HN 0.627 nan 8.210 nan 0.000 0.431 378 I N 6.063 126.487 120.570 -0.242 0.000 2.410 378 I HA 0.441 4.610 4.170 -0.001 0.000 0.286 378 I C -1.207 174.816 176.117 -0.157 0.000 1.009 378 I CA -0.359 60.892 61.300 -0.082 0.000 1.111 378 I CB 0.958 38.956 38.000 -0.004 0.000 1.262 378 I HN 0.318 nan 8.210 nan 0.000 0.443 379 F N 6.368 126.384 119.950 0.109 0.000 2.379 379 F HA 0.747 5.273 4.527 -0.001 0.000 0.332 379 F C 0.599 176.498 175.800 0.166 0.000 1.096 379 F CA -0.155 57.918 58.000 0.122 0.000 1.105 379 F CB 1.694 40.762 39.000 0.113 0.000 1.189 379 F HN 0.468 nan 8.300 nan 0.000 0.515 380 A N 3.290 126.337 122.820 0.380 0.000 2.527 380 A HA 0.704 5.024 4.320 -0.001 0.000 0.293 380 A C -2.338 175.439 177.584 0.323 0.000 1.117 380 A CA -1.462 50.813 52.037 0.397 0.000 0.723 380 A CB 1.395 20.701 19.000 0.509 0.000 1.313 380 A HN 0.469 nan 8.150 nan 0.000 0.411 381 P HA 0.054 nan 4.420 nan 0.000 0.220 381 P C 0.573 177.953 177.300 0.134 0.000 1.152 381 P CA 1.739 64.930 63.100 0.152 0.000 0.812 381 P CB 0.112 31.870 31.700 0.098 0.000 0.792 382 T N -5.365 109.305 114.554 0.193 0.000 2.906 382 T HA 0.370 4.719 4.350 -0.001 0.000 0.295 382 T C 0.943 175.714 174.700 0.119 0.000 1.075 382 T CA -0.760 61.420 62.100 0.133 0.000 1.005 382 T CB 1.338 70.279 68.868 0.122 0.000 1.136 382 T HN -0.307 nan 8.240 nan 0.000 0.498 383 V N 1.634 121.550 119.914 0.003 0.000 2.287 383 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 383 V C 2.794 178.798 176.094 -0.150 0.000 1.053 383 V CA 1.913 64.103 62.300 -0.184 0.000 1.027 383 V CB -0.794 30.873 31.823 -0.261 0.000 0.646 383 V HN 0.922 nan 8.190 nan 0.000 0.447 384 K N -1.041 119.347 120.400 -0.020 0.000 2.057 384 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 384 K C 2.085 178.775 176.600 0.149 0.000 1.049 384 K CA 1.806 58.117 56.287 0.041 0.000 0.931 384 K CB -0.305 32.229 32.500 0.056 0.000 0.714 384 K HN 0.440 nan 8.250 nan 0.000 0.440 385 F N 1.828 121.825 119.950 0.078 0.000 2.206 385 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 385 F C 2.156 178.080 175.800 0.208 0.000 1.090 385 F CA 1.320 59.428 58.000 0.180 0.000 1.323 385 F CB -0.314 38.803 39.000 0.194 0.000 1.028 385 F HN -0.083 nan 8.300 nan 0.000 0.492 386 T N -1.037 113.629 114.554 0.186 0.000 2.684 386 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 386 T C 2.271 176.999 174.700 0.047 0.000 1.036 386 T CA 1.718 63.878 62.100 0.100 0.000 1.148 386 T CB -0.668 68.292 68.868 0.154 0.000 0.863 386 T HN 0.292 nan 8.240 nan 0.000 0.436 387 S N 0.298 116.039 115.700 0.068 0.000 2.370 387 S HA -0.111 4.359 4.470 -0.001 0.000 0.226 387 S C 1.730 176.364 174.600 0.056 0.000 1.033 387 S CA 1.120 59.378 58.200 0.097 0.000 1.011 387 S CB -0.549 62.708 63.200 0.095 0.000 0.852 387 S HN 0.463 nan 8.310 nan 0.000 0.457 388 F N 1.956 121.829 119.950 -0.129 0.000 2.095 388 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 388 F C 1.869 177.511 175.800 -0.263 0.000 1.104 388 F CA 1.557 59.445 58.000 -0.187 0.000 1.232 388 F CB -0.775 38.087 39.000 -0.230 0.000 0.987 388 F HN 0.292 nan 8.300 nan 0.000 0.475 389 L N 0.033 120.986 121.223 -0.450 0.000 2.083 389 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 389 L C 2.590 179.285 176.870 -0.291 0.000 1.083 389 L CA 1.919 56.464 54.840 -0.490 0.000 0.752 389 L CB -1.401 40.414 42.059 -0.406 0.000 0.899 389 L HN 0.469 nan 8.230 nan 0.000 0.433 390 C N -1.204 117.992 119.300 -0.174 0.000 2.413 390 C HA -0.166 4.294 4.460 -0.001 0.000 0.276 390 C C 3.038 177.954 174.990 -0.124 0.000 1.248 390 C CA 1.375 60.331 59.018 -0.103 0.000 1.742 390 C CB -1.019 26.698 27.740 -0.037 0.000 2.017 390 C HN 0.707 nan 8.230 nan 0.000 0.481 391 S N 0.556 116.157 115.700 -0.164 0.000 2.359 391 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 391 S C 1.567 176.035 174.600 -0.220 0.000 1.035 391 S CA 1.914 60.015 58.200 -0.165 0.000 1.018 391 S CB -0.386 62.722 63.200 -0.154 0.000 0.876 391 S HN 0.660 nan 8.310 nan 0.000 0.448 392 I N 1.249 121.607 120.570 -0.355 0.000 2.226 392 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 392 I C 2.004 178.000 176.117 -0.202 0.000 1.100 392 I CA 1.156 62.264 61.300 -0.320 0.000 1.374 392 I CB -0.365 37.380 38.000 -0.425 0.000 1.057 392 I HN 0.240 nan 8.210 nan 0.000 0.413 393 L N 0.249 121.398 121.223 -0.124 0.000 2.141 393 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 393 L C 2.505 179.398 176.870 0.038 0.000 1.094 393 L CA 1.243 56.110 54.840 0.045 0.000 0.763 393 L CB -0.513 41.616 42.059 0.116 0.000 0.908 393 L HN 0.185 nan 8.230 nan 0.000 0.437 394 K N -0.013 120.370 120.400 -0.029 0.000 2.026 394 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 394 K C 1.932 178.491 176.600 -0.068 0.000 1.048 394 K CA 1.303 57.576 56.287 -0.024 0.000 0.929 394 K CB -0.153 32.327 32.500 -0.034 0.000 0.713 394 K HN 0.276 nan 8.250 nan 0.000 0.439 395 N N 1.016 119.645 118.700 -0.118 0.000 2.104 395 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 395 N C 1.614 176.992 175.510 -0.220 0.000 1.024 395 N CA 1.156 54.121 53.050 -0.142 0.000 0.853 395 N CB -0.096 38.306 38.487 -0.142 0.000 1.008 395 N HN 0.228 nan 8.380 nan 0.000 0.424 396 E N -0.475 119.497 120.200 -0.380 0.000 2.072 396 E HA -0.011 4.339 4.350 -0.001 0.000 0.190 396 E C 0.755 176.918 176.600 -0.727 0.000 0.982 396 E CA 0.883 56.829 56.400 -0.757 0.000 0.803 396 E CB -0.034 28.815 29.700 -1.417 0.000 0.755 396 E HN 0.388 nan 8.360 nan 0.000 0.453 397 F N -0.357 119.581 119.950 -0.019 0.000 2.798 397 F HA 0.267 4.794 4.527 -0.001 0.000 0.328 397 F C 1.806 177.605 175.800 -0.002 0.000 1.098 397 F CA -0.542 57.456 58.000 -0.004 0.000 1.172 397 F CB 0.164 39.170 39.000 0.010 0.000 1.072 397 F HN -0.166 nan 8.300 nan 0.000 0.555 398 K N 2.118 122.586 120.400 0.114 0.000 2.152 398 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 398 K C 2.052 178.689 176.600 0.061 0.000 1.048 398 K CA 1.680 58.010 56.287 0.072 0.000 0.933 398 K CB 0.028 32.544 32.500 0.026 0.000 0.721 398 K HN 0.375 nan 8.250 nan 0.000 0.447 399 K N -0.477 119.955 120.400 0.054 0.000 2.283 399 K HA -0.129 4.191 4.320 -0.001 0.000 0.202 399 K C 0.738 177.376 176.600 0.064 0.000 1.048 399 K CA 1.675 57.989 56.287 0.045 0.000 0.948 399 K CB 0.165 32.682 32.500 0.027 0.000 0.742 399 K HN 0.105 nan 8.250 nan 0.000 0.458 400 D N 0.280 120.743 120.400 0.104 0.000 2.379 400 D HA 0.221 4.861 4.640 -0.001 0.000 0.218 400 D C 0.591 176.944 176.300 0.088 0.000 1.006 400 D CA 0.484 54.545 54.000 0.103 0.000 0.893 400 D CB 0.608 41.499 40.800 0.152 0.000 1.019 400 D HN 0.134 nan 8.370 nan 0.000 0.503 401 L N 0.478 121.761 121.223 0.100 0.000 2.540 401 L HA 0.316 4.656 4.340 -0.001 0.000 0.256 401 L C -2.633 174.279 176.870 0.070 0.000 1.001 401 L CA -1.959 52.929 54.840 0.080 0.000 0.843 401 L CB 3.104 45.213 42.059 0.083 0.000 1.436 401 L HN -0.272 nan 8.230 nan 0.000 0.410 402 P HA 0.222 nan 4.420 nan 0.000 0.275 402 P C -1.284 176.029 177.300 0.022 0.000 1.227 402 P CA -0.099 63.023 63.100 0.035 0.000 0.781 402 P CB 0.823 32.542 31.700 0.033 0.000 0.906 403 I N 3.969 124.541 120.570 0.002 0.000 2.389 403 I HA 0.367 4.536 4.170 -0.001 0.000 0.288 403 I C 0.273 176.348 176.117 -0.071 0.000 0.999 403 I CA -0.741 60.542 61.300 -0.029 0.000 1.129 403 I CB 1.063 39.065 38.000 0.004 0.000 1.288 403 I HN 0.223 nan 8.210 nan 0.000 0.444 404 L N 5.331 126.467 121.223 -0.145 0.000 2.322 404 L HA 0.491 4.831 4.340 -0.001 0.000 0.281 404 L C 0.253 177.031 176.870 -0.154 0.000 1.014 404 L CA -0.535 54.200 54.840 -0.174 0.000 0.815 404 L CB 2.172 44.055 42.059 -0.293 0.000 1.247 404 L HN 0.589 nan 8.230 nan 0.000 0.421 405 E N 3.198 123.343 120.200 -0.092 0.000 2.133 405 E HA 0.325 4.675 4.350 -0.001 0.000 0.274 405 E C -1.792 174.790 176.600 -0.031 0.000 0.930 405 E CA -0.574 55.798 56.400 -0.047 0.000 0.770 405 E CB 1.237 30.922 29.700 -0.026 0.000 1.104 405 E HN 0.361 nan 8.360 nan 0.000 0.403 406 F N 6.537 126.364 119.950 -0.205 0.000 2.577 406 F HA 0.352 4.879 4.527 -0.001 0.000 0.344 406 F C -1.391 174.363 175.800 -0.077 0.000 1.145 406 F CA -0.470 57.414 58.000 -0.193 0.000 0.996 406 F CB 0.416 39.316 39.000 -0.167 0.000 1.248 406 F HN 0.650 nan 8.300 nan 0.000 0.447 407 H N 1.100 120.114 119.070 -0.092 0.000 2.905 407 H HA 0.556 5.111 4.556 -0.001 0.000 0.280 407 H C 0.554 175.825 175.328 -0.095 0.000 1.445 407 H CA -0.723 55.212 56.048 -0.188 0.000 1.165 407 H CB 0.715 30.441 29.762 -0.060 0.000 1.857 407 H HN 0.318 nan 8.280 nan 0.000 0.567 408 G N -0.400 108.509 108.800 0.183 0.000 2.679 408 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.212 408 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.212 408 G C 0.552 175.564 174.900 0.186 0.000 1.137 408 G CA 0.062 45.238 45.100 0.128 0.000 0.787 408 G HN 0.365 nan 8.290 nan 0.000 0.534 409 K N 0.216 120.845 120.400 0.382 0.000 2.374 409 K HA 0.235 4.555 4.320 -0.001 0.000 0.196 409 K C 0.435 177.157 176.600 0.204 0.000 1.023 409 K CA -0.355 56.097 56.287 0.274 0.000 1.103 409 K CB 0.557 33.202 32.500 0.240 0.000 0.848 409 K HN 0.193 nan 8.250 nan 0.000 0.528 410 I N 2.985 123.590 120.570 0.058 0.000 2.529 410 I HA -0.022 4.147 4.170 -0.001 0.000 0.284 410 I C 1.202 177.344 176.117 0.041 0.000 1.082 410 I CA -0.162 61.118 61.300 -0.034 0.000 1.406 410 I CB 0.547 38.455 38.000 -0.154 0.000 1.405 410 I HN 0.082 nan 8.210 nan 0.000 0.548 411 T N 2.810 117.390 114.554 0.042 0.000 2.906 411 T HA -0.055 4.295 4.350 -0.001 0.000 0.320 411 T C 0.918 175.654 174.700 0.060 0.000 1.088 411 T CA -0.191 61.940 62.100 0.052 0.000 1.120 411 T CB 0.946 69.840 68.868 0.043 0.000 1.000 411 T HN 0.562 nan 8.240 nan 0.000 0.550 412 Q N 1.581 121.420 119.800 0.066 0.000 2.124 412 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 412 Q C 1.979 178.017 176.000 0.062 0.000 0.977 412 Q CA 1.754 57.602 55.803 0.075 0.000 0.850 412 Q CB -0.510 28.273 28.738 0.074 0.000 0.901 412 Q HN 0.769 nan 8.270 nan 0.000 0.429 413 N N -0.057 118.672 118.700 0.048 0.000 2.104 413 N HA -0.139 4.601 4.740 -0.001 0.000 0.190 413 N C 1.294 176.821 175.510 0.029 0.000 1.024 413 N CA 1.245 54.317 53.050 0.036 0.000 0.853 413 N CB -0.082 38.423 38.487 0.030 0.000 1.008 413 N HN 0.210 nan 8.380 nan 0.000 0.424 414 K N 0.903 121.320 120.400 0.029 0.000 2.103 414 K HA 0.046 4.366 4.320 -0.001 0.000 0.204 414 K C 2.089 178.698 176.600 0.015 0.000 1.052 414 K CA 0.476 56.772 56.287 0.015 0.000 0.945 414 K CB -0.161 32.344 32.500 0.009 0.000 0.722 414 K HN 0.225 nan 8.250 nan 0.000 0.443 415 R N 0.363 120.896 120.500 0.055 0.000 2.083 415 R HA -0.093 4.247 4.340 -0.001 0.000 0.237 415 R C 2.353 178.664 176.300 0.019 0.000 1.137 415 R CA 1.955 58.114 56.100 0.099 0.000 0.951 415 R CB -0.458 29.977 30.300 0.225 0.000 0.851 415 R HN 0.158 nan 8.270 nan 0.000 0.434 416 T N 0.290 114.866 114.554 0.037 0.000 2.777 416 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 416 T C 2.011 176.710 174.700 -0.000 0.000 1.040 416 T CA 1.655 63.768 62.100 0.022 0.000 1.141 416 T CB -0.196 68.692 68.868 0.033 0.000 0.868 416 T HN 0.426 nan 8.240 nan 0.000 0.444 417 S N 2.681 118.379 115.700 -0.003 0.000 2.383 417 S HA -0.079 4.390 4.470 -0.001 0.000 0.227 417 S C 2.163 176.748 174.600 -0.024 0.000 1.026 417 S CA 1.183 59.379 58.200 -0.007 0.000 0.981 417 S CB -0.741 62.457 63.200 -0.003 0.000 0.818 417 S HN 0.522 nan 8.310 nan 0.000 0.472 418 L N 0.862 122.048 121.223 -0.061 0.000 2.156 418 L HA 0.211 4.551 4.340 -0.001 0.000 0.208 418 L C 2.229 179.030 176.870 -0.114 0.000 1.095 418 L CA 0.995 55.770 54.840 -0.108 0.000 0.770 418 L CB -1.186 40.770 42.059 -0.171 0.000 0.914 418 L HN 0.132 nan 8.230 nan 0.000 0.439 419 V N 0.543 120.386 119.914 -0.118 0.000 2.295 419 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 419 V C 2.888 179.072 176.094 0.150 0.000 1.049 419 V CA 2.294 64.625 62.300 0.051 0.000 1.024 419 V CB -0.788 31.042 31.823 0.012 0.000 0.648 419 V HN 0.647 nan 8.190 nan 0.000 0.447 420 K N 0.323 120.759 120.400 0.060 0.000 2.063 420 K HA -0.268 4.052 4.320 -0.001 0.000 0.208 420 K C 2.373 179.007 176.600 0.056 0.000 1.048 420 K CA 2.093 58.411 56.287 0.052 0.000 0.928 420 K CB -0.201 32.313 32.500 0.024 0.000 0.713 420 K HN 0.379 nan 8.250 nan 0.000 0.442 421 R N -0.544 119.984 120.500 0.046 0.000 2.066 421 R HA -0.142 4.197 4.340 -0.001 0.000 0.232 421 R C 2.174 178.514 176.300 0.066 0.000 1.131 421 R CA 1.584 57.708 56.100 0.040 0.000 0.955 421 R CB -0.449 29.866 30.300 0.026 0.000 0.851 421 R HN 0.238 nan 8.270 nan 0.000 0.432 422 F N 1.730 121.620 119.950 -0.100 0.000 2.293 422 F HA -0.018 4.509 4.527 -0.001 0.000 0.300 422 F C 1.766 177.557 175.800 -0.016 0.000 1.086 422 F CA 1.363 59.256 58.000 -0.179 0.000 1.375 422 F CB 0.060 38.761 39.000 -0.500 0.000 1.045 422 F HN -0.022 nan 8.300 nan 0.000 0.516 423 K N -0.273 120.244 120.400 0.195 0.000 2.057 423 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 423 K C 2.203 178.782 176.600 -0.036 0.000 1.049 423 K CA 1.780 58.151 56.287 0.140 0.000 0.931 423 K CB -0.121 32.456 32.500 0.129 0.000 0.714 423 K HN 0.008 nan 8.250 nan 0.000 0.440 424 K N 0.465 120.841 120.400 -0.041 0.000 2.262 424 K HA 0.021 4.340 4.320 -0.001 0.000 0.200 424 K C 0.033 176.572 176.600 -0.100 0.000 1.049 424 K CA 0.484 56.736 56.287 -0.058 0.000 0.979 424 K CB -0.205 32.279 32.500 -0.027 0.000 0.773 424 K HN 0.261 nan 8.250 nan 0.000 0.474 425 D N 1.628 121.943 120.400 -0.142 0.000 2.443 425 D HA -0.022 4.618 4.640 -0.001 0.000 0.239 425 D C 1.432 177.609 176.300 -0.206 0.000 1.136 425 D CA 0.069 53.979 54.000 -0.150 0.000 0.879 425 D CB 0.852 41.576 40.800 -0.126 0.000 1.195 425 D HN 0.300 nan 8.370 nan 0.000 0.443 426 E N 0.426 120.552 120.200 -0.123 0.000 2.299 426 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 426 E C -0.014 176.535 176.600 -0.086 0.000 0.998 426 E CA 0.263 56.604 56.400 -0.098 0.000 0.851 426 E CB 0.062 29.742 29.700 -0.032 0.000 0.795 426 E HN 0.277 nan 8.360 nan 0.000 0.492 427 S N -1.504 114.148 115.700 -0.081 0.000 2.625 427 S HA 0.733 5.203 4.470 -0.001 0.000 0.271 427 S C -0.060 174.542 174.600 0.003 0.000 1.161 427 S CA -0.329 57.860 58.200 -0.017 0.000 0.820 427 S CB 2.026 65.256 63.200 0.050 0.000 1.137 427 S HN 0.667 nan 8.310 nan 0.000 0.470 428 G N -0.151 108.684 108.800 0.058 0.000 2.340 428 G HA2 0.323 4.283 3.960 -0.001 0.000 0.527 428 G HA3 0.323 4.283 3.960 -0.001 0.000 0.527 428 G C -1.899 173.081 174.900 0.133 0.000 1.381 428 G CA -0.735 44.443 45.100 0.130 0.000 1.001 428 G HN 1.040 nan 8.290 nan 0.000 0.626 429 I N 0.480 121.060 120.570 0.016 0.000 2.410 429 I HA 0.414 4.584 4.170 -0.001 0.000 0.286 429 I C -0.341 175.572 176.117 -0.341 0.000 1.009 429 I CA -0.828 60.397 61.300 -0.125 0.000 1.111 429 I CB 1.760 39.706 38.000 -0.090 0.000 1.262 429 I HN 0.472 nan 8.210 nan 0.000 0.443 430 L N 8.776 129.608 121.223 -0.653 0.000 2.260 430 L HA 0.442 4.782 4.340 -0.001 0.000 0.289 430 L C -0.532 176.072 176.870 -0.443 0.000 1.057 430 L CA -0.147 54.203 54.840 -0.818 0.000 0.811 430 L CB 1.170 42.365 42.059 -1.441 0.000 1.184 430 L HN 0.301 nan 8.230 nan 0.000 0.429 431 V N 5.313 125.060 119.914 -0.277 0.000 2.350 431 V HA 0.538 4.658 4.120 -0.001 0.000 0.276 431 V C 0.066 176.109 176.094 -0.085 0.000 1.028 431 V CA -0.429 61.776 62.300 -0.159 0.000 0.860 431 V CB 0.607 32.379 31.823 -0.085 0.000 0.990 431 V HN 1.009 nan 8.190 nan 0.000 0.453 432 C N 1.939 121.171 119.300 -0.115 0.000 3.241 432 C HA 0.905 5.365 4.460 -0.001 0.000 0.312 432 C C 0.568 175.594 174.990 0.061 0.000 1.350 432 C CA -0.210 58.781 59.018 -0.045 0.000 1.415 432 C CB 1.288 28.986 27.740 -0.070 0.000 1.770 432 C HN 0.875 nan 8.230 nan 0.000 0.466 433 T N -1.698 112.910 114.554 0.091 0.000 2.833 433 T HA 0.327 4.676 4.350 -0.001 0.000 0.292 433 T C 0.433 175.292 174.700 0.265 0.000 1.031 433 T CA 0.165 62.370 62.100 0.175 0.000 0.937 433 T CB 0.189 69.112 68.868 0.093 0.000 1.256 433 T HN 0.692 nan 8.240 nan 0.000 0.551 434 D N -0.203 120.325 120.400 0.213 0.000 2.392 434 D HA -0.022 4.617 4.640 -0.001 0.000 0.228 434 D C 1.912 178.283 176.300 0.117 0.000 1.003 434 D CA 0.103 54.210 54.000 0.178 0.000 0.917 434 D CB -0.528 40.321 40.800 0.082 0.000 0.890 434 D HN 0.350 nan 8.370 nan 0.000 0.532 435 V N 0.480 120.406 119.914 0.020 0.000 2.380 435 V HA -0.198 3.922 4.120 -0.001 0.000 0.251 435 V C 1.848 177.939 176.094 -0.006 0.000 1.063 435 V CA 2.257 64.507 62.300 -0.083 0.000 1.055 435 V CB -0.259 31.365 31.823 -0.332 0.000 0.657 435 V HN 0.327 nan 8.190 nan 0.000 0.455 436 G N -2.325 106.541 108.800 0.110 0.000 3.284 436 G HA2 0.342 4.301 3.960 -0.001 0.000 0.236 436 G HA3 0.342 4.301 3.960 -0.001 0.000 0.236 436 G C 1.313 176.560 174.900 0.578 0.000 1.158 436 G CA 0.590 45.958 45.100 0.445 0.000 0.774 436 G HN 0.663 nan 8.290 nan 0.000 0.545 437 A N 0.455 123.517 122.820 0.403 0.000 1.930 437 A HA 0.303 4.623 4.320 -0.001 0.000 0.215 437 A C 1.477 179.162 177.584 0.168 0.000 1.176 437 A CA 0.370 52.520 52.037 0.188 0.000 0.632 437 A CB 0.116 19.087 19.000 -0.047 0.000 0.819 437 A HN 0.293 nan 8.150 nan 0.000 0.445 438 R N -2.140 118.431 120.500 0.119 0.000 2.514 438 R HA 0.471 4.810 4.340 -0.001 0.000 0.301 438 R C 1.071 177.417 176.300 0.077 0.000 0.962 438 R CA 0.337 56.466 56.100 0.048 0.000 0.882 438 R CB 1.252 31.478 30.300 -0.123 0.000 1.143 438 R HN 0.488 nan 8.270 nan 0.000 0.452 439 G N 2.337 111.187 108.800 0.083 0.000 2.507 439 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.240 439 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.240 439 G C 0.282 175.165 174.900 -0.029 0.000 1.119 439 G CA -0.025 45.093 45.100 0.030 0.000 0.664 439 G HN 0.401 nan 8.290 nan 0.000 0.516 440 M N 1.634 121.218 119.600 -0.027 0.000 2.260 440 M HA 0.340 4.820 4.480 -0.001 0.000 0.348 440 M C -0.025 176.073 176.300 -0.336 0.000 1.342 440 M CA -0.119 55.039 55.300 -0.237 0.000 1.040 440 M CB 0.418 32.895 32.600 -0.204 0.000 1.810 440 M HN 0.355 nan 8.290 nan 0.000 0.453 441 D N 3.939 124.051 120.400 -0.480 0.000 2.477 441 D HA 0.382 5.022 4.640 -0.001 0.000 0.239 441 D C -1.555 174.520 176.300 -0.374 0.000 1.102 441 D CA -0.204 53.611 54.000 -0.308 0.000 0.901 441 D CB 0.014 40.687 40.800 -0.212 0.000 1.026 441 D HN 0.219 nan 8.370 nan 0.000 0.515 442 F N 4.035 123.989 119.950 0.006 0.000 2.332 442 F HA 0.402 4.928 4.527 -0.001 0.000 0.368 442 F C -1.847 173.881 175.800 -0.120 0.000 1.110 442 F CA -2.559 55.413 58.000 -0.046 0.000 1.087 442 F CB 1.249 40.277 39.000 0.046 0.000 1.235 442 F HN 0.155 nan 8.300 nan 0.000 0.470 443 P HA 0.070 nan 4.420 nan 0.000 0.268 443 P C -0.141 177.079 177.300 -0.134 0.000 1.205 443 P CA 0.168 63.233 63.100 -0.058 0.000 0.771 443 P CB 0.405 32.072 31.700 -0.057 0.000 0.858 444 N N -0.874 117.742 118.700 -0.140 0.000 2.754 444 N HA -0.125 4.615 4.740 -0.001 0.000 0.248 444 N C -0.712 174.558 175.510 -0.399 0.000 1.093 444 N CA 0.445 53.353 53.050 -0.235 0.000 0.699 444 N CB -1.911 36.445 38.487 -0.217 0.000 1.016 444 N HN 0.155 nan 8.380 nan 0.000 0.552 445 V N 0.945 120.703 119.914 -0.260 0.000 2.521 445 V HA -0.028 4.092 4.120 -0.001 0.000 0.286 445 V C 1.788 177.747 176.094 -0.224 0.000 1.034 445 V CA 0.246 62.403 62.300 -0.239 0.000 1.045 445 V CB 0.739 32.546 31.823 -0.025 0.000 0.974 445 V HN 0.353 nan 8.190 nan 0.000 0.480 446 H N 2.099 121.145 119.070 -0.040 0.000 2.372 446 H HA 0.179 4.735 4.556 -0.001 0.000 0.301 446 H C 0.530 175.898 175.328 0.066 0.000 1.065 446 H CA 0.924 56.988 56.048 0.025 0.000 1.364 446 H CB 0.402 30.214 29.762 0.082 0.000 1.406 446 H HN 0.624 nan 8.280 nan 0.000 0.521 447 E N 0.465 120.758 120.200 0.155 0.000 2.331 447 E HA 0.367 4.716 4.350 -0.001 0.000 0.275 447 E C -1.368 175.305 176.600 0.121 0.000 0.895 447 E CA -0.602 55.904 56.400 0.176 0.000 0.753 447 E CB 3.523 33.416 29.700 0.322 0.000 1.216 447 E HN -0.139 nan 8.360 nan 0.000 0.434 448 V N 3.958 123.958 119.914 0.143 0.000 2.417 448 V HA 0.411 4.530 4.120 -0.001 0.000 0.291 448 V C -0.272 175.934 176.094 0.187 0.000 1.024 448 V CA -0.532 61.876 62.300 0.179 0.000 0.861 448 V CB 1.017 32.969 31.823 0.215 0.000 0.985 448 V HN 0.456 nan 8.190 nan 0.000 0.436 449 L N 5.002 126.359 121.223 0.223 0.000 2.334 449 L HA 0.673 5.013 4.340 -0.001 0.000 0.273 449 L C -0.410 176.659 176.870 0.331 0.000 1.013 449 L CA -0.616 54.382 54.840 0.264 0.000 0.816 449 L CB 1.875 44.115 42.059 0.302 0.000 1.278 449 L HN 0.554 nan 8.230 nan 0.000 0.431 450 Q N 3.012 123.015 119.800 0.338 0.000 2.304 450 Q HA 0.548 4.888 4.340 -0.001 0.000 0.270 450 Q C -1.204 175.002 176.000 0.343 0.000 1.035 450 Q CA -0.433 55.569 55.803 0.333 0.000 0.781 450 Q CB 3.218 32.103 28.738 0.246 0.000 1.261 450 Q HN 0.524 nan 8.270 nan 0.000 0.444 451 I N 2.642 123.386 120.570 0.291 0.000 2.307 451 I HA 0.475 4.644 4.170 -0.001 0.000 0.289 451 I C 0.717 176.951 176.117 0.196 0.000 1.021 451 I CA 0.124 61.547 61.300 0.205 0.000 1.224 451 I CB 0.728 38.842 38.000 0.189 0.000 1.376 451 I HN 0.888 nan 8.210 nan 0.000 0.470 452 G N 4.769 113.666 108.800 0.161 0.000 2.741 452 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.222 452 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.222 452 G C -0.411 174.541 174.900 0.087 0.000 1.364 452 G CA -0.441 44.817 45.100 0.264 0.000 0.866 452 G HN 0.790 nan 8.290 nan 0.000 0.555 453 V N -1.608 118.283 119.914 -0.038 0.000 2.863 453 V HA 0.825 4.944 4.120 -0.001 0.000 0.307 453 V C -1.285 174.679 176.094 -0.216 0.000 1.061 453 V CA -1.062 60.979 62.300 -0.431 0.000 1.024 453 V CB 1.306 32.680 31.823 -0.748 0.000 1.049 453 V HN 0.953 nan 8.190 nan 0.000 0.471 454 P HA 0.210 nan 4.420 nan 0.000 0.274 454 P C 0.763 178.119 177.300 0.093 0.000 1.256 454 P CA -0.011 63.091 63.100 0.004 0.000 0.795 454 P CB 0.846 32.591 31.700 0.075 0.000 1.038 455 S N -1.476 114.267 115.700 0.072 0.000 2.481 455 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 455 S C 0.573 175.215 174.600 0.070 0.000 0.996 455 S CA 0.315 58.541 58.200 0.044 0.000 0.942 455 S CB -0.652 62.560 63.200 0.021 0.000 0.768 455 S HN 0.721 nan 8.310 nan 0.000 0.520 456 E N -0.754 119.552 120.200 0.176 0.000 2.392 456 E HA 0.412 4.761 4.350 -0.001 0.000 0.279 456 E C 0.063 176.887 176.600 0.372 0.000 0.964 456 E CA -0.943 55.579 56.400 0.204 0.000 0.777 456 E CB 0.751 30.517 29.700 0.110 0.000 1.249 456 E HN -0.033 nan 8.360 nan 0.000 0.449 457 L N 2.405 123.891 121.223 0.439 0.000 2.013 457 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 457 L C 2.353 179.394 176.870 0.285 0.000 1.073 457 L CA 3.013 58.103 54.840 0.417 0.000 0.753 457 L CB -0.832 41.398 42.059 0.286 0.000 0.890 457 L HN 0.874 nan 8.230 nan 0.000 0.432 458 A N -0.832 122.127 122.820 0.231 0.000 2.024 458 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 458 A C 2.010 179.785 177.584 0.318 0.000 1.164 458 A CA 1.857 54.038 52.037 0.240 0.000 0.643 458 A CB -0.823 18.318 19.000 0.236 0.000 0.806 458 A HN 0.605 nan 8.150 nan 0.000 0.451 459 N N -1.664 117.200 118.700 0.274 0.000 2.453 459 N HA -0.117 4.622 4.740 -0.001 0.000 0.183 459 N C 1.242 176.835 175.510 0.139 0.000 1.041 459 N CA 0.973 54.147 53.050 0.206 0.000 0.900 459 N CB -0.552 37.993 38.487 0.097 0.000 0.961 459 N HN 0.690 nan 8.380 nan 0.000 0.443 460 Y N 1.253 121.623 120.300 0.117 0.000 2.128 460 Y HA -0.159 4.390 4.550 -0.001 0.000 0.284 460 Y C 1.967 177.883 175.900 0.027 0.000 1.154 460 Y CA 1.573 59.730 58.100 0.094 0.000 1.149 460 Y CB -0.344 38.223 38.460 0.179 0.000 0.976 460 Y HN 0.004 nan 8.280 nan 0.000 0.505 461 I N -0.655 119.949 120.570 0.057 0.000 2.226 461 I HA -0.351 3.819 4.170 -0.001 0.000 0.245 461 I C 2.403 178.392 176.117 -0.214 0.000 1.100 461 I CA 1.456 62.694 61.300 -0.103 0.000 1.374 461 I CB -0.553 37.391 38.000 -0.093 0.000 1.057 461 I HN 0.354 nan 8.210 nan 0.000 0.413 462 H N 0.654 119.700 119.070 -0.040 0.000 2.357 462 H HA -0.042 4.513 4.556 -0.001 0.000 0.301 462 H C 2.468 177.738 175.328 -0.097 0.000 1.082 462 H CA 1.182 57.208 56.048 -0.037 0.000 1.342 462 H CB -0.172 29.585 29.762 -0.009 0.000 1.389 462 H HN 0.294 nan 8.280 nan 0.000 0.511 463 R N 0.688 121.100 120.500 -0.148 0.000 2.097 463 R HA -0.138 4.201 4.340 -0.001 0.000 0.236 463 R C 2.671 178.906 176.300 -0.109 0.000 1.135 463 R CA 1.973 57.837 56.100 -0.393 0.000 0.934 463 R CB -0.455 29.384 30.300 -0.767 0.000 0.846 463 R HN 0.396 nan 8.270 nan 0.000 0.431 464 I N -2.425 118.010 120.570 -0.224 0.000 2.493 464 I HA 0.009 4.179 4.170 -0.001 0.000 0.254 464 I C 1.937 178.033 176.117 -0.034 0.000 1.160 464 I CA 1.698 62.912 61.300 -0.143 0.000 1.445 464 I CB -0.640 37.181 38.000 -0.299 0.000 1.086 464 I HN 0.060 nan 8.210 nan 0.000 0.433 465 G N 1.178 109.959 108.800 -0.032 0.000 2.708 465 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.210 465 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.210 465 G C 1.490 176.429 174.900 0.065 0.000 1.141 465 G CA -0.074 45.034 45.100 0.013 0.000 0.788 465 G HN 0.216 nan 8.290 nan 0.000 0.531 466 R N -0.054 120.526 120.500 0.135 0.000 2.189 466 R HA 0.041 4.380 4.340 -0.001 0.000 0.223 466 R C 1.347 177.728 176.300 0.135 0.000 1.092 466 R CA 0.323 56.544 56.100 0.201 0.000 0.989 466 R CB -0.968 29.549 30.300 0.362 0.000 0.876 466 R HN 0.347 nan 8.270 nan 0.000 0.457 467 T N -1.442 113.160 114.554 0.081 0.000 2.937 467 T HA 0.506 4.856 4.350 -0.001 0.000 0.283 467 T C -0.373 174.302 174.700 -0.041 0.000 1.012 467 T CA 0.123 62.238 62.100 0.026 0.000 0.997 467 T CB 0.948 69.842 68.868 0.042 0.000 1.136 467 T HN 0.258 nan 8.240 nan 0.000 0.551 468 A N 1.819 124.595 122.820 -0.073 0.000 2.739 468 A HA -0.142 4.178 4.320 -0.001 0.000 0.296 468 A C 0.312 177.745 177.584 -0.251 0.000 1.488 468 A CA 1.090 53.028 52.037 -0.166 0.000 0.746 468 A CB -1.993 16.881 19.000 -0.209 0.000 1.047 468 A HN 0.748 nan 8.150 nan 0.000 0.477 469 R N -0.267 120.147 120.500 -0.143 0.000 2.598 469 R HA 0.633 4.972 4.340 -0.001 0.000 0.279 469 R C 1.064 177.306 176.300 -0.096 0.000 0.984 469 R CA 0.101 56.129 56.100 -0.119 0.000 0.999 469 R CB 1.203 31.462 30.300 -0.068 0.000 1.114 469 R HN 1.191 nan 8.270 nan 0.000 0.493 470 S N 0.854 116.505 115.700 -0.081 0.000 3.550 470 S HA -0.201 4.269 4.470 -0.001 0.000 0.372 470 S C 0.992 175.569 174.600 -0.039 0.000 0.966 470 S CA 1.011 59.176 58.200 -0.059 0.000 1.229 470 S CB -1.435 61.736 63.200 -0.047 0.000 0.917 470 S HN 1.220 nan 8.310 nan 0.000 0.496 471 G N -0.088 108.687 108.800 -0.041 0.000 2.184 471 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.264 471 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.264 471 G C 0.091 174.975 174.900 -0.025 0.000 0.975 471 G CA 0.769 45.859 45.100 -0.016 0.000 0.642 471 G HN 0.705 nan 8.290 nan 0.000 0.536 472 K N 1.219 121.590 120.400 -0.050 0.000 2.107 472 K HA 0.522 4.842 4.320 -0.001 0.000 0.251 472 K C 0.892 177.466 176.600 -0.043 0.000 1.012 472 K CA 0.240 56.505 56.287 -0.036 0.000 0.920 472 K CB 0.910 33.384 32.500 -0.043 0.000 1.033 472 K HN 0.623 nan 8.250 nan 0.000 0.478 473 E N -0.870 119.327 120.200 -0.006 0.000 2.351 473 E HA 0.693 5.042 4.350 -0.001 0.000 0.255 473 E C 0.290 176.899 176.600 0.015 0.000 1.188 473 E CA -0.678 55.728 56.400 0.010 0.000 0.940 473 E CB 1.113 30.838 29.700 0.041 0.000 1.094 473 E HN 0.760 nan 8.360 nan 0.000 0.474 474 G N -0.968 107.852 108.800 0.034 0.000 2.489 474 G HA2 0.490 4.449 3.960 -0.001 0.000 0.291 474 G HA3 0.490 4.449 3.960 -0.001 0.000 0.291 474 G C -1.114 173.829 174.900 0.072 0.000 1.487 474 G CA -0.357 44.777 45.100 0.056 0.000 0.795 474 G HN 0.739 nan 8.290 nan 0.000 0.513 475 S N -0.840 114.920 115.700 0.101 0.000 2.599 475 S HA 0.907 5.377 4.470 -0.001 0.000 0.287 475 S C -0.285 174.373 174.600 0.095 0.000 1.105 475 S CA -0.375 57.885 58.200 0.101 0.000 0.899 475 S CB 1.861 65.140 63.200 0.131 0.000 1.100 475 S HN 1.645 nan 8.310 nan 0.000 0.482 476 S N 0.102 115.843 115.700 0.067 0.000 2.540 476 S HA 0.791 5.261 4.470 -0.001 0.000 0.275 476 S C -1.335 173.260 174.600 -0.009 0.000 1.123 476 S CA -0.719 57.507 58.200 0.043 0.000 0.907 476 S CB 1.244 64.450 63.200 0.010 0.000 1.081 476 S HN 0.454 nan 8.310 nan 0.000 0.476 477 V N 2.971 122.838 119.914 -0.078 0.000 2.483 477 V HA 0.532 4.652 4.120 -0.001 0.000 0.297 477 V C -0.873 175.029 176.094 -0.321 0.000 1.027 477 V CA -0.679 61.434 62.300 -0.311 0.000 0.855 477 V CB 1.357 32.797 31.823 -0.638 0.000 0.995 477 V HN 0.908 nan 8.190 nan 0.000 0.424 478 L N 5.770 126.836 121.223 -0.262 0.000 2.257 478 L HA 0.616 4.956 4.340 -0.001 0.000 0.290 478 L C -0.945 175.754 176.870 -0.286 0.000 1.044 478 L CA 0.209 54.988 54.840 -0.102 0.000 0.810 478 L CB 0.424 42.557 42.059 0.123 0.000 1.193 478 L HN 0.468 nan 8.230 nan 0.000 0.425 479 F N 7.076 127.034 119.950 0.014 0.000 2.350 479 F HA 0.504 5.031 4.527 -0.001 0.000 0.365 479 F C 0.392 176.172 175.800 -0.034 0.000 1.122 479 F CA -0.453 57.524 58.000 -0.039 0.000 1.139 479 F CB 0.415 39.356 39.000 -0.097 0.000 1.220 479 F HN 0.417 nan 8.300 nan 0.000 0.499 480 I N 0.487 121.130 120.570 0.122 0.000 3.108 480 I HA 0.801 4.970 4.170 -0.001 0.000 0.312 480 I C -0.366 175.800 176.117 0.082 0.000 1.095 480 I CA -1.088 60.269 61.300 0.094 0.000 1.000 480 I CB 1.824 39.890 38.000 0.111 0.000 1.229 480 I HN 0.502 nan 8.210 nan 0.000 0.454 481 C N 1.306 120.649 119.300 0.071 0.000 2.325 481 C HA 0.553 5.012 4.460 -0.001 0.000 0.370 481 C C 1.779 176.801 174.990 0.053 0.000 1.217 481 C CA -0.406 58.650 59.018 0.063 0.000 2.254 481 C CB 1.589 29.363 27.740 0.058 0.000 2.282 481 C HN 0.898 nan 8.230 nan 0.000 0.564 482 K N 0.443 120.872 120.400 0.048 0.000 2.074 482 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 482 K C 1.315 177.931 176.600 0.026 0.000 1.048 482 K CA 2.309 58.622 56.287 0.044 0.000 0.926 482 K CB -0.813 31.711 32.500 0.039 0.000 0.713 482 K HN 0.852 nan 8.250 nan 0.000 0.444 483 D N 0.415 120.803 120.400 -0.020 0.000 2.350 483 D HA -0.077 4.562 4.640 -0.001 0.000 0.216 483 D C 1.271 177.468 176.300 -0.171 0.000 0.968 483 D CA 0.791 54.744 54.000 -0.079 0.000 0.894 483 D CB -0.028 40.691 40.800 -0.134 0.000 0.909 483 D HN 0.576 nan 8.370 nan 0.000 0.520 484 E N -0.041 120.097 120.200 -0.103 0.000 2.479 484 E HA 0.088 4.438 4.350 -0.001 0.000 0.193 484 E C 1.958 178.730 176.600 0.286 0.000 1.049 484 E CA -0.250 56.145 56.400 -0.007 0.000 0.870 484 E CB 0.291 30.039 29.700 0.079 0.000 0.944 484 E HN 0.239 nan 8.360 nan 0.000 0.492 485 L N 1.083 122.421 121.223 0.192 0.000 2.127 485 L HA -0.138 4.202 4.340 -0.001 0.000 0.211 485 L C -0.694 176.307 176.870 0.218 0.000 1.089 485 L CA 1.193 56.143 54.840 0.183 0.000 0.757 485 L CB -1.074 41.052 42.059 0.111 0.000 0.899 485 L HN 0.106 nan 8.230 nan 0.000 0.434 486 P HA -0.223 nan 4.420 nan 0.000 0.221 486 P C 1.412 178.825 177.300 0.188 0.000 1.145 486 P CA 1.195 64.443 63.100 0.247 0.000 0.795 486 P CB -0.059 31.846 31.700 0.342 0.000 0.775 487 F N 0.337 120.366 119.950 0.131 0.000 2.134 487 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 487 F C 1.875 177.572 175.800 -0.171 0.000 1.097 487 F CA 1.402 59.317 58.000 -0.141 0.000 1.264 487 F CB -0.804 38.082 39.000 -0.191 0.000 1.001 487 F HN -0.295 nan 8.300 nan 0.000 0.479 488 V N 0.444 120.291 119.914 -0.112 0.000 2.427 488 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 488 V C 2.522 178.470 176.094 -0.243 0.000 1.051 488 V CA 1.996 64.147 62.300 -0.248 0.000 1.048 488 V CB -1.043 30.748 31.823 -0.053 0.000 0.666 488 V HN 0.247 nan 8.190 nan 0.000 0.456 489 R N -0.411 120.011 120.500 -0.130 0.000 2.075 489 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 489 R C 2.231 178.442 176.300 -0.147 0.000 1.126 489 R CA 1.287 57.326 56.100 -0.102 0.000 0.963 489 R CB -0.742 29.539 30.300 -0.031 0.000 0.858 489 R HN 0.744 nan 8.270 nan 0.000 0.435 490 E N 0.903 120.990 120.200 -0.189 0.000 2.150 490 E HA -0.008 4.342 4.350 -0.001 0.000 0.193 490 E C 1.931 178.367 176.600 -0.274 0.000 0.985 490 E CA 1.081 57.367 56.400 -0.191 0.000 0.814 490 E CB -0.363 29.247 29.700 -0.150 0.000 0.752 490 E HN 0.376 nan 8.360 nan 0.000 0.466 491 L N 0.291 121.234 121.223 -0.466 0.000 2.042 491 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 491 L C 2.332 179.049 176.870 -0.255 0.000 1.076 491 L CA 1.677 56.248 54.840 -0.449 0.000 0.749 491 L CB -0.338 41.310 42.059 -0.684 0.000 0.893 491 L HN 0.251 nan 8.230 nan 0.000 0.432 492 E N -0.221 119.851 120.200 -0.213 0.000 2.028 492 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 492 E C 1.772 178.313 176.600 -0.098 0.000 0.988 492 E CA 1.394 57.715 56.400 -0.131 0.000 0.799 492 E CB -0.029 29.608 29.700 -0.105 0.000 0.755 492 E HN 0.459 nan 8.360 nan 0.000 0.447 493 D N 0.229 120.571 120.400 -0.096 0.000 2.117 493 D HA -0.091 4.549 4.640 -0.001 0.000 0.198 493 D C 1.732 177.997 176.300 -0.059 0.000 0.982 493 D CA 1.387 55.348 54.000 -0.066 0.000 0.828 493 D CB -0.148 40.619 40.800 -0.056 0.000 0.967 493 D HN 0.166 nan 8.370 nan 0.000 0.464 494 A N -0.042 122.735 122.820 -0.072 0.000 1.911 494 A HA 0.017 4.336 4.320 -0.001 0.000 0.212 494 A C 1.827 179.385 177.584 -0.044 0.000 1.189 494 A CA 0.842 52.850 52.037 -0.050 0.000 0.639 494 A CB 0.246 19.219 19.000 -0.044 0.000 0.839 494 A HN -0.081 nan 8.150 nan 0.000 0.449 495 K N -1.098 119.262 120.400 -0.066 0.000 2.374 495 K HA 0.144 4.464 4.320 -0.001 0.000 0.202 495 K C -0.111 176.461 176.600 -0.047 0.000 1.040 495 K CA 0.141 56.400 56.287 -0.046 0.000 1.085 495 K CB 0.283 32.755 32.500 -0.046 0.000 0.873 495 K HN 0.415 nan 8.250 nan 0.000 0.539 496 N N 0.886 119.550 118.700 -0.059 0.000 2.776 496 N HA -0.182 4.558 4.740 -0.001 0.000 0.250 496 N C -1.063 174.418 175.510 -0.048 0.000 1.112 496 N CA 0.394 53.415 53.050 -0.049 0.000 0.733 496 N CB -1.336 37.130 38.487 -0.034 0.000 1.097 496 N HN 0.222 nan 8.380 nan 0.000 0.558 497 I N 0.564 121.090 120.570 -0.072 0.000 2.307 497 I HA 0.269 4.439 4.170 -0.001 0.000 0.289 497 I C -0.041 176.023 176.117 -0.089 0.000 1.021 497 I CA -0.842 60.421 61.300 -0.063 0.000 1.224 497 I CB 1.301 39.263 38.000 -0.063 0.000 1.376 497 I HN -0.198 nan 8.210 nan 0.000 0.470 498 V N 7.932 127.816 119.914 -0.050 0.000 2.334 498 V HA 0.370 4.490 4.120 -0.001 0.000 0.281 498 V C 0.260 176.339 176.094 -0.025 0.000 1.016 498 V CA -0.498 61.773 62.300 -0.048 0.000 0.832 498 V CB 1.576 33.380 31.823 -0.033 0.000 0.999 498 V HN 0.483 nan 8.190 nan 0.000 0.439 499 I N 4.415 124.965 120.570 -0.034 0.000 2.308 499 I HA 0.257 4.427 4.170 -0.001 0.000 0.293 499 I C 1.512 177.629 176.117 -0.000 0.000 1.078 499 I CA -0.074 61.223 61.300 -0.004 0.000 1.292 499 I CB 1.308 39.303 38.000 -0.009 0.000 1.423 499 I HN 0.735 nan 8.210 nan 0.000 0.493 500 A N 6.903 129.729 122.820 0.011 0.000 1.898 500 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 500 A C 1.128 178.720 177.584 0.013 0.000 1.181 500 A CA 1.011 53.054 52.037 0.011 0.000 0.620 500 A CB -0.099 18.911 19.000 0.015 0.000 0.819 500 A HN 0.639 nan 8.150 nan 0.000 0.442 501 K N 1.588 121.998 120.400 0.017 0.000 2.273 501 K HA 0.327 4.647 4.320 -0.001 0.000 0.287 501 K C -0.952 175.653 176.600 0.009 0.000 1.089 501 K CA 0.112 56.409 56.287 0.017 0.000 0.909 501 K CB 0.626 33.139 32.500 0.021 0.000 1.123 501 K HN 0.475 nan 8.250 nan 0.000 0.473 502 Q N 3.226 123.035 119.800 0.014 0.000 2.323 502 Q HA 0.234 4.573 4.340 -0.001 0.000 0.271 502 Q C -0.865 175.152 176.000 0.028 0.000 1.048 502 Q CA -0.755 55.056 55.803 0.014 0.000 0.792 502 Q CB 2.693 31.440 28.738 0.015 0.000 1.280 502 Q HN 0.662 nan 8.270 nan 0.000 0.441 503 E N 1.233 121.456 120.200 0.037 0.000 2.429 503 E HA 0.575 4.924 4.350 -0.001 0.000 0.276 503 E C -1.221 175.434 176.600 0.091 0.000 0.953 503 E CA -1.044 55.393 56.400 0.063 0.000 0.787 503 E CB 2.050 31.794 29.700 0.074 0.000 1.307 503 E HN 0.244 nan 8.360 nan 0.000 0.458 504 K N 0.478 120.942 120.400 0.106 0.000 2.095 504 K HA 0.418 4.738 4.320 -0.001 0.000 0.252 504 K C -1.384 175.345 176.600 0.215 0.000 0.977 504 K CA -0.818 55.550 56.287 0.134 0.000 0.900 504 K CB 1.096 33.649 32.500 0.089 0.000 1.060 504 K HN 0.502 nan 8.250 nan 0.000 0.449 505 Y N 0.516 120.868 120.300 0.088 0.000 2.470 505 Y HA 0.329 4.878 4.550 -0.001 0.000 0.341 505 Y C -1.634 174.323 175.900 0.095 0.000 1.021 505 Y CA -0.816 57.347 58.100 0.106 0.000 1.025 505 Y CB 2.276 40.827 38.460 0.152 0.000 1.266 505 Y HN 0.611 nan 8.280 nan 0.000 0.448 506 E N 7.246 127.020 120.200 -0.712 0.000 2.260 506 E HA 0.479 4.828 4.350 -0.001 0.000 0.266 506 E C -2.961 173.145 176.600 -0.824 0.000 0.887 506 E CA -2.461 53.605 56.400 -0.556 0.000 0.777 506 E CB 1.898 31.460 29.700 -0.229 0.000 1.205 506 E HN 0.381 nan 8.360 nan 0.000 0.414 507 P HA 0.148 nan 4.420 nan 0.000 0.279 507 P C -0.467 176.714 177.300 -0.198 0.000 1.239 507 P CA -0.453 62.478 63.100 -0.281 0.000 0.789 507 P CB 1.139 32.873 31.700 0.056 0.000 0.933 508 S N 1.741 117.352 115.700 -0.149 0.000 2.593 508 S HA 0.080 4.549 4.470 -0.001 0.000 0.269 508 S C 1.167 175.679 174.600 -0.148 0.000 1.334 508 S CA -0.421 57.708 58.200 -0.119 0.000 1.015 508 S CB 0.611 63.765 63.200 -0.077 0.000 0.912 508 S HN 0.389 nan 8.310 nan 0.000 0.541 509 E N 1.253 121.381 120.200 -0.119 0.000 2.204 509 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 509 E C 1.720 178.241 176.600 -0.132 0.000 0.990 509 E CA 1.207 57.532 56.400 -0.126 0.000 0.821 509 E CB -0.337 29.313 29.700 -0.085 0.000 0.750 509 E HN 0.771 nan 8.360 nan 0.000 0.477 510 E N 0.697 120.834 120.200 -0.104 0.000 2.047 510 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 510 E C 2.006 178.540 176.600 -0.110 0.000 0.987 510 E CA 0.494 56.842 56.400 -0.087 0.000 0.799 510 E CB -0.288 29.378 29.700 -0.057 0.000 0.752 510 E HN 0.140 nan 8.360 nan 0.000 0.449 511 I N 0.983 121.479 120.570 -0.123 0.000 2.315 511 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 511 I C 1.566 177.503 176.117 -0.300 0.000 1.117 511 I CA 1.502 62.723 61.300 -0.132 0.000 1.404 511 I CB 0.009 37.987 38.000 -0.036 0.000 1.071 511 I HN -0.029 nan 8.210 nan 0.000 0.419 512 K N -0.238 119.857 120.400 -0.509 0.000 2.009 512 K HA -0.145 4.175 4.320 -0.001 0.000 0.210 512 K C 2.224 178.651 176.600 -0.289 0.000 1.049 512 K CA 1.876 57.732 56.287 -0.719 0.000 0.929 512 K CB -0.368 31.770 32.500 -0.604 0.000 0.714 512 K HN 0.261 nan 8.250 nan 0.000 0.440 513 S N 1.016 116.606 115.700 -0.183 0.000 2.368 513 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 513 S C 1.947 176.504 174.600 -0.072 0.000 1.030 513 S CA 1.326 59.468 58.200 -0.097 0.000 0.999 513 S CB -0.176 62.977 63.200 -0.079 0.000 0.844 513 S HN 0.363 nan 8.310 nan 0.000 0.459 514 E N 0.641 120.791 120.200 -0.082 0.000 2.058 514 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 514 E C 1.938 178.509 176.600 -0.048 0.000 0.997 514 E CA 1.410 57.771 56.400 -0.065 0.000 0.801 514 E CB -0.028 29.631 29.700 -0.068 0.000 0.746 514 E HN 0.301 nan 8.360 nan 0.000 0.450 515 V N 1.232 121.135 119.914 -0.017 0.000 2.323 515 V HA -0.228 3.891 4.120 -0.001 0.000 0.244 515 V C 2.437 178.571 176.094 0.067 0.000 1.041 515 V CA 1.338 63.672 62.300 0.055 0.000 1.025 515 V CB -0.396 31.586 31.823 0.266 0.000 0.656 515 V HN 0.343 nan 8.190 nan 0.000 0.451 516 L N -0.354 120.922 121.223 0.089 0.000 2.141 516 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 516 L C 2.517 179.411 176.870 0.041 0.000 1.094 516 L CA 1.476 56.375 54.840 0.097 0.000 0.763 516 L CB -0.594 41.520 42.059 0.092 0.000 0.908 516 L HN 0.399 nan 8.230 nan 0.000 0.437 517 E N 0.244 120.448 120.200 0.006 0.000 2.150 517 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 517 E C 2.112 178.705 176.600 -0.011 0.000 0.985 517 E CA 1.042 57.438 56.400 -0.007 0.000 0.814 517 E CB -0.044 29.643 29.700 -0.021 0.000 0.752 517 E HN 0.471 nan 8.360 nan 0.000 0.466 518 A N 0.814 123.620 122.820 -0.024 0.000 2.169 518 A HA 0.056 4.375 4.320 -0.001 0.000 0.212 518 A C 0.980 178.546 177.584 -0.030 0.000 1.153 518 A CA -0.066 51.948 52.037 -0.038 0.000 0.756 518 A CB 0.262 19.219 19.000 -0.071 0.000 0.813 518 A HN 0.005 nan 8.150 nan 0.000 0.471 519 V N 2.201 122.114 119.914 -0.002 0.000 2.458 519 V HA 0.038 4.158 4.120 -0.001 0.000 0.287 519 V C 1.610 177.736 176.094 0.054 0.000 1.009 519 V CA 1.266 63.592 62.300 0.042 0.000 1.091 519 V CB 0.302 32.207 31.823 0.135 0.000 0.960 519 V HN 0.644 nan 8.190 nan 0.000 0.476 520 T N 0.814 115.399 114.554 0.052 0.000 3.069 520 T HA 0.200 4.550 4.350 -0.001 0.000 0.252 520 T C 0.423 175.161 174.700 0.062 0.000 1.053 520 T CA -0.424 61.701 62.100 0.043 0.000 0.964 520 T CB 0.058 68.940 68.868 0.024 0.000 1.005 520 T HN 0.546 nan 8.240 nan 0.000 0.532 521 E N 2.335 122.599 120.200 0.107 0.000 2.413 521 E HA 0.253 4.603 4.350 -0.001 0.000 0.263 521 E C 0.164 176.797 176.600 0.055 0.000 1.015 521 E CA 0.164 56.624 56.400 0.100 0.000 0.916 521 E CB 0.458 30.251 29.700 0.155 0.000 0.947 521 E HN 0.511 nan 8.360 nan 0.000 0.440 522 E N 3.708 123.931 120.200 0.039 0.000 2.392 522 E HA 0.024 4.373 4.350 -0.001 0.000 0.256 522 E C -1.523 175.088 176.600 0.018 0.000 1.145 522 E CA -1.442 54.973 56.400 0.024 0.000 0.929 522 E CB 0.347 30.062 29.700 0.024 0.000 0.998 522 E HN 0.337 nan 8.360 nan 0.000 0.442 523 P HA -0.192 nan 4.420 nan 0.000 0.216 523 P C 0.475 177.838 177.300 0.105 0.000 1.153 523 P CA 1.375 64.493 63.100 0.030 0.000 0.858 523 P CB 0.230 31.958 31.700 0.048 0.000 0.789 524 E N -0.564 119.678 120.200 0.069 0.000 2.118 524 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 524 E C 1.714 178.337 176.600 0.039 0.000 0.992 524 E CA 1.242 57.672 56.400 0.050 0.000 0.804 524 E CB -0.752 28.960 29.700 0.020 0.000 0.741 524 E HN 0.329 nan 8.360 nan 0.000 0.458 525 D N 0.113 120.532 120.400 0.032 0.000 2.117 525 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 525 D C 1.858 178.155 176.300 -0.005 0.000 0.982 525 D CA 0.708 54.719 54.000 0.019 0.000 0.828 525 D CB -0.061 40.757 40.800 0.029 0.000 0.967 525 D HN 0.137 nan 8.370 nan 0.000 0.464 526 I N 0.938 121.505 120.570 -0.006 0.000 2.226 526 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 526 I C 2.560 178.740 176.117 0.105 0.000 1.100 526 I CA 0.814 62.087 61.300 -0.045 0.000 1.374 526 I CB -1.240 36.705 38.000 -0.091 0.000 1.057 526 I HN -0.047 nan 8.210 nan 0.000 0.413 527 S N 0.927 116.757 115.700 0.217 0.000 2.359 527 S HA -0.227 4.243 4.470 -0.001 0.000 0.224 527 S C 1.707 176.324 174.600 0.028 0.000 1.035 527 S CA 1.950 60.222 58.200 0.121 0.000 1.018 527 S CB -0.197 63.021 63.200 0.031 0.000 0.876 527 S HN 0.371 nan 8.310 nan 0.000 0.448 528 D N 1.083 121.491 120.400 0.014 0.000 2.104 528 D HA -0.064 4.575 4.640 -0.001 0.000 0.194 528 D C 1.891 178.206 176.300 0.024 0.000 0.994 528 D CA 1.329 55.335 54.000 0.009 0.000 0.830 528 D CB -0.470 40.334 40.800 0.007 0.000 0.959 528 D HN 0.486 nan 8.370 nan 0.000 0.452 529 I N 0.232 120.806 120.570 0.008 0.000 2.179 529 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 529 I C 2.410 178.552 176.117 0.041 0.000 1.088 529 I CA 0.698 62.010 61.300 0.020 0.000 1.357 529 I CB -0.169 37.771 38.000 -0.101 0.000 1.051 529 I HN -0.104 nan 8.210 nan 0.000 0.409 530 V N 0.881 120.806 119.914 0.018 0.000 2.427 530 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 530 V C 2.290 178.378 176.094 -0.011 0.000 1.051 530 V CA 1.622 63.914 62.300 -0.013 0.000 1.048 530 V CB -0.393 31.442 31.823 0.020 0.000 0.666 530 V HN 0.334 nan 8.190 nan 0.000 0.456 531 I N 1.145 121.742 120.570 0.045 0.000 2.226 531 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 531 I C 2.757 178.928 176.117 0.092 0.000 1.100 531 I CA 1.825 63.193 61.300 0.114 0.000 1.374 531 I CB -0.489 37.609 38.000 0.163 0.000 1.057 531 I HN 0.515 nan 8.210 nan 0.000 0.413 532 S N 1.489 117.228 115.700 0.066 0.000 2.370 532 S HA -0.191 4.278 4.470 -0.001 0.000 0.226 532 S C 2.000 176.626 174.600 0.044 0.000 1.033 532 S CA 1.161 59.397 58.200 0.060 0.000 1.011 532 S CB -0.893 62.346 63.200 0.065 0.000 0.852 532 S HN 0.431 nan 8.310 nan 0.000 0.457 533 L N 0.661 121.885 121.223 0.002 0.000 2.056 533 L HA 0.001 4.341 4.340 -0.001 0.000 0.207 533 L C 2.688 179.567 176.870 0.014 0.000 1.078 533 L CA 1.283 56.097 54.840 -0.043 0.000 0.749 533 L CB -0.633 41.247 42.059 -0.299 0.000 0.901 533 L HN 0.315 nan 8.230 nan 0.000 0.433 534 I N -0.622 119.934 120.570 -0.024 0.000 2.163 534 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 534 I C 2.641 178.801 176.117 0.072 0.000 1.085 534 I CA 1.398 62.704 61.300 0.010 0.000 1.347 534 I CB -0.327 37.703 38.000 0.050 0.000 1.044 534 I HN 0.180 nan 8.210 nan 0.000 0.408 535 S N 0.518 116.260 115.700 0.069 0.000 2.368 535 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 535 S C 2.188 176.811 174.600 0.038 0.000 1.030 535 S CA 1.747 59.977 58.200 0.049 0.000 0.999 535 S CB -0.393 62.831 63.200 0.041 0.000 0.844 535 S HN 0.651 nan 8.310 nan 0.000 0.459 536 S N 0.653 116.379 115.700 0.043 0.000 2.368 536 S HA -0.086 4.384 4.470 -0.001 0.000 0.224 536 S C 1.733 176.314 174.600 -0.032 0.000 1.029 536 S CA 0.842 59.037 58.200 -0.007 0.000 0.988 536 S CB -0.860 62.325 63.200 -0.025 0.000 0.838 536 S HN 0.498 nan 8.310 nan 0.000 0.462 537 Y N 1.894 122.188 120.300 -0.009 0.000 2.242 537 Y HA 0.118 4.667 4.550 -0.001 0.000 0.291 537 Y C 2.917 178.865 175.900 0.080 0.000 1.137 537 Y CA 1.301 59.434 58.100 0.054 0.000 1.181 537 Y CB -0.286 38.154 38.460 -0.033 0.000 0.989 537 Y HN 0.196 nan 8.280 nan 0.000 0.527 538 R N 0.043 120.639 120.500 0.161 0.000 2.096 538 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 538 R C 2.312 178.635 176.300 0.039 0.000 1.127 538 R CA 1.645 57.804 56.100 0.097 0.000 0.968 538 R CB -0.317 30.017 30.300 0.057 0.000 0.861 538 R HN 0.409 nan 8.270 nan 0.000 0.440 539 S N -0.825 114.872 115.700 -0.005 0.000 2.522 539 S HA -0.084 4.385 4.470 -0.001 0.000 0.227 539 S C 1.826 176.349 174.600 -0.128 0.000 0.986 539 S CA 0.589 58.753 58.200 -0.060 0.000 0.929 539 S CB -0.314 62.845 63.200 -0.068 0.000 0.769 539 S HN 0.593 nan 8.310 nan 0.000 0.529 540 C N -1.135 118.074 119.300 -0.152 0.000 3.125 540 C HA 0.581 5.041 4.460 -0.001 0.000 0.284 540 C C 1.819 176.604 174.990 -0.341 0.000 1.386 540 C CA -0.848 57.943 59.018 -0.378 0.000 1.763 540 C CB -1.761 25.612 27.740 -0.610 0.000 2.377 540 C HN 0.484 nan 8.230 nan 0.000 0.620 541 I N 2.111 122.644 120.570 -0.061 0.000 2.163 541 I HA -0.223 3.947 4.170 -0.001 0.000 0.243 541 I C 2.664 178.730 176.117 -0.084 0.000 1.085 541 I CA 1.791 63.123 61.300 0.052 0.000 1.347 541 I CB -0.120 37.968 38.000 0.147 0.000 1.044 541 I HN 0.383 nan 8.210 nan 0.000 0.408 542 K N 0.149 120.489 120.400 -0.100 0.000 2.025 542 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 542 K C 2.066 178.579 176.600 -0.145 0.000 1.049 542 K CA 1.462 57.693 56.287 -0.093 0.000 0.933 542 K CB -0.223 32.232 32.500 -0.075 0.000 0.714 542 K HN 0.325 nan 8.250 nan 0.000 0.438 543 E N 0.115 120.164 120.200 -0.252 0.000 2.077 543 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 543 E C 0.902 177.408 176.600 -0.157 0.000 0.989 543 E CA 1.174 57.411 56.400 -0.272 0.000 0.800 543 E CB 0.130 29.544 29.700 -0.477 0.000 0.746 543 E HN 0.313 nan 8.360 nan 0.000 0.452 544 Y N -0.007 120.100 120.300 -0.321 0.000 2.468 544 Y HA 0.339 4.889 4.550 -0.001 0.000 0.268 544 Y C 0.243 175.892 175.900 -0.418 0.000 1.177 544 Y CA -0.136 57.694 58.100 -0.448 0.000 1.265 544 Y CB 0.187 38.117 38.460 -0.884 0.000 1.103 544 Y HN -0.020 nan 8.280 nan 0.000 0.522 545 R N -0.752 119.672 120.500 -0.127 0.000 3.422 545 R HA -0.191 4.148 4.340 -0.001 0.000 0.267 545 R C -1.012 175.371 176.300 0.138 0.000 1.074 545 R CA 0.186 56.287 56.100 0.001 0.000 0.718 545 R CB -2.462 27.857 30.300 0.032 0.000 1.157 545 R HN 0.037 nan 8.270 nan 0.000 0.440 546 F N 0.440 120.475 119.950 0.142 0.000 2.406 546 F HA 0.158 4.684 4.527 -0.001 0.000 0.327 546 F C 1.531 177.380 175.800 0.081 0.000 1.153 546 F CA -0.952 57.125 58.000 0.129 0.000 1.218 546 F CB 0.939 40.035 39.000 0.160 0.000 1.215 546 F HN -0.081 nan 8.300 nan 0.000 0.570 547 S N 1.537 117.401 115.700 0.274 0.000 2.399 547 S HA 0.095 4.565 4.470 -0.001 0.000 0.301 547 S C 1.135 175.804 174.600 0.116 0.000 1.093 547 S CA -0.528 57.760 58.200 0.147 0.000 1.077 547 S CB -0.011 63.246 63.200 0.094 0.000 0.980 547 S HN 0.746 nan 8.310 nan 0.000 0.494 548 E N 4.642 124.907 120.200 0.108 0.000 2.097 548 E HA -0.259 4.091 4.350 -0.001 0.000 0.196 548 E C 2.047 178.668 176.600 0.034 0.000 1.000 548 E CA 1.606 58.053 56.400 0.078 0.000 0.804 548 E CB -0.090 29.649 29.700 0.066 0.000 0.740 548 E HN 0.895 nan 8.360 nan 0.000 0.454 549 R N -0.112 120.405 120.500 0.029 0.000 2.193 549 R HA -0.093 4.247 4.340 -0.001 0.000 0.229 549 R C 2.103 178.398 176.300 -0.007 0.000 1.110 549 R CA 1.176 57.282 56.100 0.010 0.000 0.988 549 R CB -0.173 30.135 30.300 0.014 0.000 0.871 549 R HN 0.094 nan 8.270 nan 0.000 0.458 550 R N -0.238 120.257 120.500 -0.008 0.000 2.121 550 R HA 0.118 4.458 4.340 -0.001 0.000 0.206 550 R C 2.131 178.384 176.300 -0.078 0.000 1.094 550 R CA 0.356 56.436 56.100 -0.033 0.000 1.055 550 R CB -0.227 30.063 30.300 -0.017 0.000 0.964 550 R HN 0.098 nan 8.270 nan 0.000 0.473 551 I N 1.501 122.015 120.570 -0.094 0.000 2.252 551 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 551 I C 1.870 177.866 176.117 -0.201 0.000 1.102 551 I CA 1.433 62.615 61.300 -0.197 0.000 1.385 551 I CB -0.091 37.750 38.000 -0.265 0.000 1.064 551 I HN 0.094 nan 8.210 nan 0.000 0.414 552 L N 0.437 121.589 121.223 -0.117 0.000 2.056 552 L HA -0.082 4.258 4.340 -0.001 0.000 0.207 552 L C -0.228 176.541 176.870 -0.169 0.000 1.078 552 L CA 1.172 55.938 54.840 -0.124 0.000 0.749 552 L CB -2.078 39.953 42.059 -0.046 0.000 0.901 552 L HN 0.191 nan 8.230 nan 0.000 0.433 553 P HA -0.179 nan 4.420 nan 0.000 0.217 553 P C 1.295 178.504 177.300 -0.152 0.000 1.150 553 P CA 1.096 64.107 63.100 -0.149 0.000 0.832 553 P CB 0.131 31.773 31.700 -0.097 0.000 0.787 554 E N 0.059 120.171 120.200 -0.147 0.000 2.058 554 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 554 E C 1.907 178.388 176.600 -0.198 0.000 0.997 554 E CA 1.385 57.702 56.400 -0.138 0.000 0.801 554 E CB -1.127 28.494 29.700 -0.132 0.000 0.746 554 E HN 0.001 nan 8.360 nan 0.000 0.450 555 I N 0.959 121.328 120.570 -0.335 0.000 2.179 555 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 555 I C 2.385 178.306 176.117 -0.326 0.000 1.088 555 I CA 1.450 62.450 61.300 -0.499 0.000 1.357 555 I CB -1.746 35.854 38.000 -0.667 0.000 1.051 555 I HN 0.211 nan 8.210 nan 0.000 0.409 556 A N 1.004 123.661 122.820 -0.271 0.000 1.933 556 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 556 A C 2.479 179.978 177.584 -0.142 0.000 1.175 556 A CA 2.157 54.040 52.037 -0.256 0.000 0.628 556 A CB -0.852 17.909 19.000 -0.399 0.000 0.814 556 A HN 0.573 nan 8.150 nan 0.000 0.444 557 S N -0.786 114.849 115.700 -0.108 0.000 2.469 557 S HA -0.131 4.339 4.470 -0.001 0.000 0.238 557 S C 1.652 176.274 174.600 0.037 0.000 0.998 557 S CA 1.708 59.894 58.200 -0.024 0.000 0.957 557 S CB -1.173 62.013 63.200 -0.024 0.000 0.764 557 S HN 0.503 nan 8.310 nan 0.000 0.514 558 T N 1.047 115.616 114.554 0.025 0.000 2.778 558 T HA -0.163 4.186 4.350 -0.001 0.000 0.269 558 T C 1.243 176.005 174.700 0.103 0.000 1.050 558 T CA 1.714 63.865 62.100 0.085 0.000 1.137 558 T CB -0.653 68.261 68.868 0.077 0.000 0.860 558 T HN 0.674 nan 8.240 nan 0.000 0.468 559 Y N 1.883 122.159 120.300 -0.040 0.000 2.114 559 Y HA -0.059 4.491 4.550 -0.000 0.000 0.284 559 Y C 2.566 178.463 175.900 -0.005 0.000 1.143 559 Y CA 1.448 59.526 58.100 -0.036 0.000 1.135 559 Y CB -0.846 37.579 38.460 -0.058 0.000 0.980 559 Y HN 0.171 nan 8.280 nan 0.000 0.499 560 G N -0.598 108.263 108.800 0.102 0.000 2.422 560 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 560 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 560 G C 1.664 176.564 174.900 -0.000 0.000 1.146 560 G CA 1.309 46.420 45.100 0.017 0.000 0.769 560 G HN 0.381 nan 8.290 nan 0.000 0.547 561 V N 1.016 120.961 119.914 0.051 0.000 2.295 561 V HA -0.124 3.996 4.120 -0.001 0.000 0.246 561 V C 2.889 179.047 176.094 0.107 0.000 1.049 561 V CA 1.462 63.821 62.300 0.099 0.000 1.024 561 V CB -0.471 31.443 31.823 0.153 0.000 0.648 561 V HN 0.340 nan 8.190 nan 0.000 0.447 562 L N -0.779 120.489 121.223 0.076 0.000 2.201 562 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 562 L C 2.044 178.913 176.870 -0.001 0.000 1.105 562 L CA 1.242 56.132 54.840 0.083 0.000 0.775 562 L CB -0.334 41.756 42.059 0.052 0.000 0.913 562 L HN 0.311 nan 8.230 nan 0.000 0.440 563 L N -0.402 120.753 121.223 -0.113 0.000 2.612 563 L HA 0.054 4.394 4.340 -0.001 0.000 0.230 563 L C 0.585 177.421 176.870 -0.057 0.000 1.140 563 L CA -0.111 54.649 54.840 -0.133 0.000 0.896 563 L CB -0.361 41.525 42.059 -0.288 0.000 1.065 563 L HN 0.356 nan 8.230 nan 0.000 0.447 564 N N 1.154 119.848 118.700 -0.010 0.000 2.735 564 N HA -0.241 4.498 4.740 -0.001 0.000 0.248 564 N C -0.518 174.991 175.510 -0.002 0.000 1.083 564 N CA 0.773 53.827 53.050 0.008 0.000 0.703 564 N CB -0.859 37.631 38.487 0.004 0.000 1.005 564 N HN 0.329 nan 8.380 nan 0.000 0.550 565 D N -1.571 118.825 120.400 -0.006 0.000 2.364 565 D HA 0.344 4.983 4.640 -0.001 0.000 0.251 565 D C -1.991 174.320 176.300 0.018 0.000 1.282 565 D CA -1.636 52.366 54.000 0.003 0.000 0.927 565 D CB 1.166 41.965 40.800 -0.003 0.000 1.267 565 D HN -0.015 nan 8.370 nan 0.000 0.531 566 P HA -0.146 nan 4.420 nan 0.000 0.219 566 P C 1.155 178.474 177.300 0.032 0.000 1.146 566 P CA 1.098 64.217 63.100 0.032 0.000 0.808 566 P CB 0.152 31.869 31.700 0.028 0.000 0.779 567 Q N -1.467 118.351 119.800 0.029 0.000 2.403 567 Q HA 0.053 4.392 4.340 -0.001 0.000 0.203 567 Q C 0.376 176.402 176.000 0.043 0.000 0.932 567 Q CA -0.047 55.773 55.803 0.029 0.000 0.945 567 Q CB -0.398 28.353 28.738 0.022 0.000 1.045 567 Q HN 0.156 nan 8.270 nan 0.000 0.511 568 L N 2.570 123.831 121.223 0.063 0.000 2.367 568 L HA 0.210 4.549 4.340 -0.001 0.000 0.275 568 L C -0.439 176.518 176.870 0.144 0.000 1.129 568 L CA 0.403 55.307 54.840 0.108 0.000 0.839 568 L CB 0.821 42.953 42.059 0.121 0.000 1.133 568 L HN 0.024 nan 8.230 nan 0.000 0.453 569 K N 4.723 125.185 120.400 0.103 0.000 2.168 569 K HA 0.500 4.819 4.320 -0.001 0.000 0.239 569 K C -0.677 175.874 176.600 -0.082 0.000 0.999 569 K CA -0.951 55.345 56.287 0.015 0.000 0.900 569 K CB 1.436 33.927 32.500 -0.015 0.000 1.111 569 K HN 0.460 nan 8.250 nan 0.000 0.452 570 I N 4.242 124.627 120.570 -0.308 0.000 2.436 570 I HA 0.076 4.246 4.170 -0.001 0.000 0.289 570 I C -1.943 174.079 176.117 -0.158 0.000 1.083 570 I CA -1.929 59.021 61.300 -0.583 0.000 1.372 570 I CB 0.511 38.224 38.000 -0.479 0.000 1.408 570 I HN 0.209 nan 8.210 nan 0.000 0.516 571 P HA 0.167 nan 4.420 nan 0.000 0.276 571 P C -0.666 176.581 177.300 -0.089 0.000 1.243 571 P CA 0.038 63.103 63.100 -0.058 0.000 0.768 571 P CB 1.196 32.878 31.700 -0.030 0.000 0.856 572 V N 0.411 120.288 119.914 -0.063 0.000 3.202 572 V HA 0.808 4.928 4.120 -0.001 0.000 0.306 572 V C -0.243 175.803 176.094 -0.081 0.000 1.283 572 V CA -1.100 61.106 62.300 -0.156 0.000 1.065 572 V CB 1.514 33.205 31.823 -0.220 0.000 1.079 572 V HN 0.606 nan 8.190 nan 0.000 0.448 573 S N 0.292 115.953 115.700 -0.066 0.000 2.690 573 S HA 0.610 5.080 4.470 -0.001 0.000 0.291 573 S C 0.687 175.297 174.600 0.016 0.000 1.138 573 S CA -0.081 58.111 58.200 -0.013 0.000 1.013 573 S CB 1.853 65.048 63.200 -0.009 0.000 1.053 573 S HN 1.086 nan 8.310 nan 0.000 0.539 574 R N 0.907 121.408 120.500 0.002 0.000 2.081 574 R HA -0.039 4.300 4.340 -0.001 0.000 0.235 574 R C 2.596 178.888 176.300 -0.015 0.000 1.131 574 R CA 1.878 57.971 56.100 -0.011 0.000 0.960 574 R CB -1.117 29.177 30.300 -0.011 0.000 0.856 574 R HN 0.626 nan 8.270 nan 0.000 0.436 575 R N -0.738 119.764 120.500 0.004 0.000 2.096 575 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 575 R C 2.151 178.450 176.300 -0.000 0.000 1.127 575 R CA 1.648 57.747 56.100 -0.002 0.000 0.968 575 R CB -1.270 29.036 30.300 0.011 0.000 0.861 575 R HN 0.546 nan 8.270 nan 0.000 0.440 576 F N 0.373 120.249 119.950 -0.122 0.000 2.113 576 F HA -0.015 4.511 4.527 -0.001 0.000 0.297 576 F C 1.959 177.632 175.800 -0.213 0.000 1.103 576 F CA 1.740 59.643 58.000 -0.161 0.000 1.248 576 F CB -0.624 38.261 39.000 -0.191 0.000 0.999 576 F HN 0.191 nan 8.300 nan 0.000 0.475 577 L N 0.748 121.852 121.223 -0.199 0.000 2.046 577 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 577 L C 1.941 178.661 176.870 -0.250 0.000 1.077 577 L CA 1.967 56.621 54.840 -0.309 0.000 0.747 577 L CB -1.100 40.849 42.059 -0.184 0.000 0.896 577 L HN 0.064 nan 8.230 nan 0.000 0.432 578 D N -0.211 120.091 120.400 -0.164 0.000 2.104 578 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 578 D C 2.328 178.530 176.300 -0.162 0.000 0.994 578 D CA 1.987 55.910 54.000 -0.128 0.000 0.830 578 D CB -0.116 40.634 40.800 -0.082 0.000 0.959 578 D HN 0.405 nan 8.370 nan 0.000 0.452 579 K N 0.449 120.722 120.400 -0.212 0.000 2.032 579 K HA -0.117 4.203 4.320 -0.001 0.000 0.209 579 K C 2.142 178.579 176.600 -0.272 0.000 1.048 579 K CA 1.286 57.438 56.287 -0.226 0.000 0.927 579 K CB -1.180 31.171 32.500 -0.249 0.000 0.712 579 K HN 0.077 nan 8.250 nan 0.000 0.441 580 L N -0.669 120.304 121.223 -0.416 0.000 2.141 580 L HA 0.162 4.502 4.340 -0.001 0.000 0.209 580 L C 1.907 178.658 176.870 -0.197 0.000 1.094 580 L CA 1.839 56.464 54.840 -0.359 0.000 0.763 580 L CB -0.317 41.439 42.059 -0.505 0.000 0.908 580 L HN 0.763 nan 8.230 nan 0.000 0.437 581 G N -1.114 107.584 108.800 -0.170 0.000 2.140 581 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.211 581 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.211 581 G C 0.458 175.319 174.900 -0.065 0.000 1.013 581 G CA 0.193 45.233 45.100 -0.100 0.000 0.705 581 G HN 0.295 nan 8.290 nan 0.000 0.508 582 L N 0.953 122.133 121.223 -0.071 0.000 3.267 582 L HA 0.212 4.552 4.340 -0.001 0.000 0.289 582 L C 2.196 179.062 176.870 -0.007 0.000 1.260 582 L CA 0.638 55.471 54.840 -0.013 0.000 1.034 582 L CB 0.526 42.613 42.059 0.048 0.000 1.413 582 L HN 0.318 nan 8.230 nan 0.000 0.594 583 S N -0.562 115.117 115.700 -0.036 0.000 2.453 583 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 583 S C 1.654 176.251 174.600 -0.005 0.000 1.005 583 S CA 0.447 58.631 58.200 -0.026 0.000 0.949 583 S CB -0.086 63.087 63.200 -0.044 0.000 0.774 583 S HN 0.452 nan 8.310 nan 0.000 0.510 584 R N 0.705 121.203 120.500 -0.004 0.000 2.577 584 R HA 0.362 4.701 4.340 -0.001 0.000 0.344 584 R C -0.095 176.210 176.300 0.009 0.000 1.037 584 R CA -0.047 56.054 56.100 0.002 0.000 1.102 584 R CB 0.691 30.989 30.300 -0.004 0.000 1.313 584 R HN 0.287 nan 8.270 nan 0.000 0.561 585 S N 1.182 116.892 115.700 0.017 0.000 2.525 585 S HA 0.303 4.772 4.470 -0.001 0.000 0.290 585 S C -1.605 173.013 174.600 0.029 0.000 1.152 585 S CA -1.944 56.270 58.200 0.022 0.000 1.072 585 S CB 1.216 64.432 63.200 0.026 0.000 1.027 585 S HN -0.038 nan 8.310 nan 0.000 0.500 586 P HA -0.035 nan 4.420 nan 0.000 0.220 586 P C 1.429 178.742 177.300 0.021 0.000 1.148 586 P CA 0.978 64.090 63.100 0.020 0.000 0.803 586 P CB -0.026 31.682 31.700 0.013 0.000 0.782 587 I N 0.067 120.650 120.570 0.022 0.000 2.179 587 I HA -0.174 3.995 4.170 -0.001 0.000 0.242 587 I C 2.681 178.819 176.117 0.034 0.000 1.088 587 I CA 1.877 63.188 61.300 0.017 0.000 1.357 587 I CB -1.381 36.631 38.000 0.021 0.000 1.051 587 I HN 0.002 nan 8.210 nan 0.000 0.409 588 G N 0.722 109.572 108.800 0.083 0.000 2.418 588 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 588 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 588 G C 1.719 176.728 174.900 0.181 0.000 1.158 588 G CA 0.791 46.004 45.100 0.189 0.000 0.771 588 G HN 0.316 nan 8.290 nan 0.000 0.545 589 K N 0.536 120.993 120.400 0.096 0.000 2.148 589 K HA 0.116 4.435 4.320 -0.001 0.000 0.204 589 K C 2.603 179.223 176.600 0.033 0.000 1.050 589 K CA 1.070 57.400 56.287 0.072 0.000 0.942 589 K CB -0.216 32.311 32.500 0.044 0.000 0.724 589 K HN 0.228 nan 8.250 nan 0.000 0.446 590 A N 0.252 123.072 122.820 0.001 0.000 2.119 590 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 590 A C 1.816 179.335 177.584 -0.107 0.000 1.152 590 A CA 0.931 52.945 52.037 -0.039 0.000 0.708 590 A CB -0.194 18.783 19.000 -0.038 0.000 0.805 590 A HN 0.305 nan 8.150 nan 0.000 0.460 591 M N -2.266 117.224 119.600 -0.183 0.000 2.552 591 M HA 0.301 4.780 4.480 -0.001 0.000 0.264 591 M C -0.582 175.337 176.300 -0.634 0.000 1.159 591 M CA 0.602 55.604 55.300 -0.497 0.000 1.176 591 M CB 0.404 32.527 32.600 -0.795 0.000 1.327 591 M HN 0.272 nan 8.290 nan 0.000 0.481 592 F N -0.107 119.824 119.950 -0.032 0.000 2.577 592 F HA 0.444 4.970 4.527 -0.001 0.000 0.318 592 F C -0.213 175.568 175.800 -0.030 0.000 1.065 592 F CA -1.359 56.615 58.000 -0.042 0.000 0.929 592 F CB 1.294 40.290 39.000 -0.006 0.000 1.237 592 F HN -0.179 nan 8.300 nan 0.000 0.468 593 E N 2.342 122.642 120.200 0.166 0.000 2.165 593 E HA 0.436 4.786 4.350 -0.001 0.000 0.266 593 E C -0.962 175.682 176.600 0.074 0.000 0.889 593 E CA -0.470 55.985 56.400 0.090 0.000 0.756 593 E CB 1.081 30.812 29.700 0.052 0.000 1.131 593 E HN 0.604 nan 8.360 nan 0.000 0.411 594 I N 5.416 126.019 120.570 0.055 0.000 2.366 594 I HA 0.080 4.250 4.170 -0.001 0.000 0.302 594 I C 0.630 176.756 176.117 0.015 0.000 1.194 594 I CA 0.249 61.566 61.300 0.027 0.000 1.667 594 I CB -0.265 37.748 38.000 0.021 0.000 1.501 594 I HN 0.280 nan 8.210 nan 0.000 0.776 595 R N 4.298 124.803 120.500 0.009 0.000 3.171 595 R HA 0.289 4.628 4.340 -0.001 0.000 0.241 595 R C -0.021 176.275 176.300 -0.008 0.000 1.421 595 R CA 0.046 56.149 56.100 0.004 0.000 1.444 595 R CB -0.142 30.163 30.300 0.009 0.000 1.247 595 R HN 0.625 nan 8.270 nan 0.000 0.636 596 D N 0.000 120.396 120.400 -0.006 0.000 6.856 596 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 596 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 596 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 596 D HN 0.000 nan 8.370 nan 0.000 0.683