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 3i62_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 0.000 174.608 174.600 0.014 0.000 1.055 88 S CA 0.000 58.206 58.200 0.010 0.000 1.107 88 S CB 0.000 63.204 63.200 0.006 0.000 0.593 89 K N 1.484 121.895 120.400 0.018 0.000 2.316 89 K HA 0.463 4.783 4.320 -0.001 0.000 0.289 89 K C -0.724 175.889 176.600 0.021 0.000 1.070 89 K CA -0.720 55.581 56.287 0.023 0.000 0.928 89 K CB 0.319 32.835 32.500 0.027 0.000 1.039 89 K HN 0.604 nan 8.250 nan 0.000 0.480 90 L N 6.896 128.132 121.223 0.021 0.000 2.290 90 L HA 0.351 4.690 4.340 -0.001 0.000 0.284 90 L C -0.904 175.971 176.870 0.008 0.000 1.078 90 L CA 0.110 54.951 54.840 0.003 0.000 0.815 90 L CB 0.643 42.704 42.059 0.005 0.000 1.162 90 L HN 0.606 nan 8.230 nan 0.000 0.435 91 I N 5.467 126.029 120.570 -0.013 0.000 2.359 91 I HA 0.248 4.418 4.170 -0.001 0.000 0.284 91 I C -0.242 175.868 176.117 -0.013 0.000 1.018 91 I CA -0.621 60.689 61.300 0.016 0.000 1.173 91 I CB 0.507 38.525 38.000 0.031 0.000 1.326 91 I HN 0.487 nan 8.210 nan 0.000 0.462 92 H N 5.779 124.850 119.070 0.002 0.000 2.767 92 H HA 0.247 4.803 4.556 -0.001 0.000 0.316 92 H C -0.535 174.773 175.328 -0.034 0.000 1.059 92 H CA -0.004 56.012 56.048 -0.054 0.000 1.461 92 H CB 1.869 31.552 29.762 -0.133 0.000 1.475 92 H HN 0.231 nan 8.280 nan 0.000 0.531 93 V N 7.599 127.562 119.914 0.081 0.000 2.276 93 V HA 0.146 4.266 4.120 -0.001 0.000 0.268 93 V C -1.955 174.163 176.094 0.040 0.000 1.032 93 V CA -1.489 60.846 62.300 0.057 0.000 0.810 93 V CB 0.949 32.802 31.823 0.051 0.000 1.060 93 V HN 0.636 nan 8.190 nan 0.000 0.446 94 P HA 0.134 nan 4.420 nan 0.000 0.273 94 P C -0.226 177.072 177.300 -0.005 0.000 1.250 94 P CA -0.544 62.545 63.100 -0.017 0.000 0.793 94 P CB 1.081 32.751 31.700 -0.050 0.000 1.011 95 K N 1.026 121.419 120.400 -0.012 0.000 2.489 95 K HA 0.017 4.336 4.320 -0.001 0.000 0.278 95 K C -0.044 176.552 176.600 -0.006 0.000 1.000 95 K CA 0.418 56.702 56.287 -0.004 0.000 1.012 95 K CB 0.150 32.643 32.500 -0.011 0.000 0.903 95 K HN 0.346 nan 8.250 nan 0.000 0.485 96 E N 2.632 122.832 120.200 0.001 0.000 2.234 96 E HA 0.118 4.467 4.350 -0.001 0.000 0.266 96 E C 0.244 176.844 176.600 0.001 0.000 0.877 96 E CA -0.019 56.381 56.400 0.000 0.000 0.758 96 E CB 1.860 31.563 29.700 0.006 0.000 1.170 96 E HN 0.850 nan 8.360 nan 0.000 0.415 97 D N 1.813 122.212 120.400 -0.001 0.000 2.106 97 D HA -0.115 4.525 4.640 -0.001 0.000 0.203 97 D C 1.089 177.390 176.300 0.003 0.000 0.977 97 D CA 1.244 55.244 54.000 -0.000 0.000 0.844 97 D CB -0.440 40.358 40.800 -0.003 0.000 1.002 97 D HN 0.476 nan 8.370 nan 0.000 0.461 98 N N 0.284 118.986 118.700 0.003 0.000 3.131 98 N HA 0.485 5.224 4.740 -0.001 0.000 0.312 98 N C 0.188 175.702 175.510 0.008 0.000 1.433 98 N CA 0.423 53.477 53.050 0.006 0.000 1.141 98 N CB 0.082 38.571 38.487 0.004 0.000 1.431 98 N HN 0.654 nan 8.380 nan 0.000 0.523 99 S N -1.531 114.175 115.700 0.010 0.000 2.608 99 S HA 0.727 5.196 4.470 -0.001 0.000 0.291 99 S C 0.470 175.079 174.600 0.015 0.000 1.146 99 S CA -0.314 57.894 58.200 0.013 0.000 1.043 99 S CB 0.975 64.184 63.200 0.015 0.000 1.037 99 S HN 0.856 nan 8.310 nan 0.000 0.520 100 K N 1.134 121.544 120.400 0.017 0.000 2.412 100 K HA 0.231 4.551 4.320 -0.001 0.000 0.281 100 K C 0.139 176.752 176.600 0.020 0.000 1.027 100 K CA -0.215 56.083 56.287 0.018 0.000 0.989 100 K CB -0.306 32.205 32.500 0.019 0.000 0.935 100 K HN 0.857 nan 8.250 nan 0.000 0.475 101 E N 1.651 121.862 120.200 0.019 0.000 2.366 101 E HA 0.189 4.539 4.350 -0.001 0.000 0.266 101 E C -0.810 175.805 176.600 0.025 0.000 1.015 101 E CA -0.279 56.134 56.400 0.021 0.000 0.906 101 E CB 0.644 30.356 29.700 0.020 0.000 0.979 101 E HN 0.386 nan 8.360 nan 0.000 0.443 102 V N 4.742 124.673 119.914 0.028 0.000 2.465 102 V HA 0.267 4.387 4.120 -0.001 0.000 0.279 102 V C 0.536 176.649 176.094 0.032 0.000 1.045 102 V CA -0.297 62.023 62.300 0.032 0.000 0.938 102 V CB 1.321 33.166 31.823 0.037 0.000 0.986 102 V HN 0.869 nan 8.190 nan 0.000 0.467 103 T N 1.660 116.236 114.554 0.038 0.000 2.907 103 T HA 0.584 4.934 4.350 -0.001 0.000 0.290 103 T C 0.905 175.637 174.700 0.053 0.000 1.066 103 T CA -0.778 61.345 62.100 0.039 0.000 1.012 103 T CB 1.401 70.294 68.868 0.041 0.000 1.184 103 T HN 0.210 nan 8.240 nan 0.000 0.522 104 L N 0.324 121.574 121.223 0.045 0.000 2.042 104 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 104 L C 2.312 179.323 176.870 0.235 0.000 1.076 104 L CA 1.618 56.502 54.840 0.073 0.000 0.749 104 L CB -0.567 41.423 42.059 -0.115 0.000 0.893 104 L HN 0.703 nan 8.230 nan 0.000 0.432 105 D N -0.460 120.066 120.400 0.210 0.000 2.097 105 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 105 D C 2.410 178.755 176.300 0.075 0.000 0.989 105 D CA 1.772 55.875 54.000 0.171 0.000 0.827 105 D CB -0.241 40.631 40.800 0.119 0.000 0.966 105 D HN 0.347 nan 8.370 nan 0.000 0.456 106 S N 0.256 115.994 115.700 0.064 0.000 2.382 106 S HA -0.117 4.353 4.470 -0.001 0.000 0.228 106 S C 2.239 176.865 174.600 0.042 0.000 1.027 106 S CA 0.692 58.917 58.200 0.042 0.000 0.991 106 S CB -0.708 62.515 63.200 0.038 0.000 0.823 106 S HN 0.246 nan 8.310 nan 0.000 0.469 107 L N 0.230 121.488 121.223 0.059 0.000 2.093 107 L HA 0.034 4.373 4.340 -0.001 0.000 0.208 107 L C 2.631 179.530 176.870 0.048 0.000 1.085 107 L CA 0.878 55.752 54.840 0.057 0.000 0.755 107 L CB -0.580 41.520 42.059 0.067 0.000 0.904 107 L HN 0.320 nan 8.230 nan 0.000 0.435 108 L N 0.120 121.373 121.223 0.049 0.000 1.994 108 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 108 L C 2.361 179.210 176.870 -0.035 0.000 1.071 108 L CA 1.824 56.651 54.840 -0.021 0.000 0.745 108 L CB -0.448 41.508 42.059 -0.171 0.000 0.892 108 L HN 0.176 nan 8.230 nan 0.000 0.431 109 E N -0.612 119.572 120.200 -0.027 0.000 2.118 109 E HA -0.277 4.073 4.350 -0.001 0.000 0.195 109 E C 2.018 178.616 176.600 -0.004 0.000 0.992 109 E CA 1.411 57.799 56.400 -0.020 0.000 0.804 109 E CB -0.141 29.552 29.700 -0.010 0.000 0.741 109 E HN 0.608 nan 8.360 nan 0.000 0.458 110 E N -0.556 119.650 120.200 0.009 0.000 2.427 110 E HA -0.072 4.278 4.350 -0.001 0.000 0.196 110 E C 0.859 177.470 176.600 0.018 0.000 1.028 110 E CA 0.510 56.919 56.400 0.016 0.000 0.864 110 E CB 0.141 29.857 29.700 0.025 0.000 0.813 110 E HN 0.350 nan 8.360 nan 0.000 0.514 111 G N 0.060 108.868 108.800 0.014 0.000 2.157 111 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.248 111 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.248 111 G C 0.867 175.784 174.900 0.028 0.000 0.979 111 G CA 0.453 45.562 45.100 0.016 0.000 0.650 111 G HN 0.240 nan 8.290 nan 0.000 0.529 112 V N 0.119 120.054 119.914 0.035 0.000 2.407 112 V HA 0.249 4.369 4.120 -0.001 0.000 0.245 112 V C 1.664 177.788 176.094 0.049 0.000 1.041 112 V CA 1.635 63.963 62.300 0.047 0.000 1.040 112 V CB -0.139 31.716 31.823 0.054 0.000 0.671 112 V HN 0.396 nan 8.190 nan 0.000 0.455 113 L N 0.555 121.806 121.223 0.047 0.000 2.325 113 L HA 0.442 4.782 4.340 -0.001 0.000 0.278 113 L C -0.413 176.479 176.870 0.037 0.000 1.023 113 L CA -0.492 54.379 54.840 0.052 0.000 0.811 113 L CB 1.715 43.819 42.059 0.075 0.000 1.249 113 L HN 0.160 nan 8.230 nan 0.000 0.431 114 D N 0.183 120.605 120.400 0.036 0.000 2.329 114 D HA 0.032 4.671 4.640 -0.001 0.000 0.246 114 D C 1.148 177.469 176.300 0.035 0.000 1.111 114 D CA -0.239 53.776 54.000 0.025 0.000 0.941 114 D CB 1.300 42.115 40.800 0.026 0.000 1.169 114 D HN 0.376 nan 8.370 nan 0.000 0.441 115 K N 1.239 121.644 120.400 0.008 0.000 2.152 115 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 115 K C 1.379 178.013 176.600 0.056 0.000 1.048 115 K CA 1.211 57.500 56.287 0.004 0.000 0.933 115 K CB -0.640 31.843 32.500 -0.028 0.000 0.721 115 K HN 0.545 nan 8.250 nan 0.000 0.447 116 E N 0.338 120.566 120.200 0.047 0.000 2.106 116 E HA 0.014 4.364 4.350 -0.001 0.000 0.192 116 E C 2.030 178.641 176.600 0.019 0.000 0.984 116 E CA 1.196 57.623 56.400 0.045 0.000 0.806 116 E CB -0.406 29.340 29.700 0.076 0.000 0.750 116 E HN 0.503 nan 8.360 nan 0.000 0.458 117 I N 0.964 121.545 120.570 0.019 0.000 2.406 117 I HA -0.172 3.998 4.170 -0.001 0.000 0.249 117 I C 2.363 178.452 176.117 -0.046 0.000 1.122 117 I CA 1.102 62.373 61.300 -0.049 0.000 1.431 117 I CB -0.343 37.641 38.000 -0.026 0.000 1.087 117 I HN 0.118 nan 8.210 nan 0.000 0.424 118 H N 1.429 120.458 119.070 -0.069 0.000 2.319 118 H HA -0.252 4.303 4.556 -0.001 0.000 0.297 118 H C 2.179 177.454 175.328 -0.088 0.000 1.097 118 H CA 2.296 58.303 56.048 -0.068 0.000 1.285 118 H CB -0.005 29.732 29.762 -0.042 0.000 1.368 118 H HN 0.342 nan 8.280 nan 0.000 0.495 119 K N 0.208 120.649 120.400 0.069 0.000 2.032 119 K HA -0.124 4.196 4.320 -0.001 0.000 0.209 119 K C 2.414 178.932 176.600 -0.136 0.000 1.048 119 K CA 1.274 57.554 56.287 -0.011 0.000 0.927 119 K CB -0.196 32.310 32.500 0.010 0.000 0.712 119 K HN 0.283 nan 8.250 nan 0.000 0.441 120 A N 1.448 124.176 122.820 -0.153 0.000 1.883 120 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 120 A C 2.024 179.439 177.584 -0.282 0.000 1.186 120 A CA 1.588 53.498 52.037 -0.211 0.000 0.624 120 A CB -0.499 18.355 19.000 -0.243 0.000 0.822 120 A HN 0.311 nan 8.150 nan 0.000 0.444 121 I N -0.180 120.203 120.570 -0.312 0.000 2.406 121 I HA -0.123 4.046 4.170 -0.001 0.000 0.249 121 I C 2.451 178.363 176.117 -0.341 0.000 1.122 121 I CA 1.749 62.834 61.300 -0.357 0.000 1.431 121 I CB -2.124 35.687 38.000 -0.315 0.000 1.087 121 I HN 0.222 nan 8.210 nan 0.000 0.424 122 T N 1.166 115.509 114.554 -0.352 0.000 2.699 122 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 122 T C 2.013 176.552 174.700 -0.268 0.000 1.036 122 T CA 1.394 63.301 62.100 -0.322 0.000 1.147 122 T CB -0.281 68.366 68.868 -0.367 0.000 0.862 122 T HN 0.292 nan 8.240 nan 0.000 0.446 123 R N 0.318 120.664 120.500 -0.256 0.000 2.285 123 R HA 0.159 4.498 4.340 -0.001 0.000 0.213 123 R C 2.227 178.350 176.300 -0.295 0.000 1.068 123 R CA 0.752 56.713 56.100 -0.232 0.000 1.004 123 R CB -0.252 29.931 30.300 -0.195 0.000 0.873 123 R HN 0.446 nan 8.270 nan 0.000 0.467 124 M N 0.130 119.474 119.600 -0.426 0.000 2.492 124 M HA -0.039 4.441 4.480 -0.001 0.000 0.262 124 M C -0.180 175.693 176.300 -0.712 0.000 1.090 124 M CA 0.969 55.885 55.300 -0.640 0.000 1.110 124 M CB 0.147 32.155 32.600 -0.987 0.000 1.407 124 M HN 0.063 nan 8.290 nan 0.000 0.470 125 E N 0.029 119.937 120.200 -0.486 0.000 2.389 125 E HA -0.194 4.156 4.350 -0.001 0.000 0.243 125 E C -0.955 175.508 176.600 -0.229 0.000 1.154 125 E CA -0.081 56.145 56.400 -0.291 0.000 0.723 125 E CB -1.855 27.724 29.700 -0.202 0.000 1.261 125 E HN 0.278 nan 8.360 nan 0.000 0.390 126 F N -0.291 119.612 119.950 -0.079 0.000 2.471 126 F HA 0.148 4.675 4.527 -0.001 0.000 0.353 126 F C -0.409 175.363 175.800 -0.045 0.000 1.113 126 F CA -1.972 55.995 58.000 -0.054 0.000 1.262 126 F CB -0.241 38.724 39.000 -0.059 0.000 1.146 126 F HN -0.097 nan 8.300 nan 0.000 0.578 127 P HA 0.002 nan 4.420 nan 0.000 0.215 127 P C 0.430 177.772 177.300 0.070 0.000 1.157 127 P CA 1.482 64.633 63.100 0.086 0.000 0.874 127 P CB 0.100 31.841 31.700 0.070 0.000 0.790 128 G N -2.723 106.123 108.800 0.078 0.000 2.706 128 G HA2 0.530 4.489 3.960 -0.001 0.000 0.307 128 G HA3 0.530 4.489 3.960 -0.001 0.000 0.307 128 G C -1.682 173.241 174.900 0.038 0.000 1.307 128 G CA -0.794 44.337 45.100 0.051 0.000 0.790 128 G HN 0.018 nan 8.290 nan 0.000 0.503 129 L N 1.617 122.849 121.223 0.016 0.000 2.371 129 L HA 0.371 4.711 4.340 -0.001 0.000 0.272 129 L C 1.511 178.369 176.870 -0.021 0.000 1.124 129 L CA -0.632 54.202 54.840 -0.010 0.000 0.816 129 L CB 1.279 43.341 42.059 0.006 0.000 1.129 129 L HN 0.793 nan 8.230 nan 0.000 0.448 130 T N -0.427 114.097 114.554 -0.050 0.000 2.813 130 T HA 0.141 4.490 4.350 -0.001 0.000 0.297 130 T C -1.844 172.857 174.700 0.001 0.000 1.036 130 T CA -1.415 60.665 62.100 -0.033 0.000 1.044 130 T CB 0.899 69.735 68.868 -0.053 0.000 0.993 130 T HN 0.363 nan 8.240 nan 0.000 0.535 131 P HA -0.093 nan 4.420 nan 0.000 0.215 131 P C 1.769 179.091 177.300 0.036 0.000 1.153 131 P CA 0.415 63.527 63.100 0.021 0.000 0.853 131 P CB -0.183 31.526 31.700 0.016 0.000 0.788 132 V N -0.534 119.409 119.914 0.048 0.000 2.515 132 V HA -0.280 3.839 4.120 -0.001 0.000 0.250 132 V C 2.195 178.349 176.094 0.101 0.000 1.058 132 V CA 1.942 64.292 62.300 0.083 0.000 1.064 132 V CB -0.948 30.948 31.823 0.121 0.000 0.675 132 V HN 0.107 nan 8.190 nan 0.000 0.461 133 Q N -0.808 119.035 119.800 0.071 0.000 2.079 133 Q HA -0.243 4.097 4.340 -0.001 0.000 0.200 133 Q C 2.312 178.349 176.000 0.061 0.000 0.974 133 Q CA 2.038 57.880 55.803 0.066 0.000 0.840 133 Q CB -0.207 28.547 28.738 0.026 0.000 0.898 133 Q HN 0.695 nan 8.270 nan 0.000 0.430 134 Q N 0.534 120.361 119.800 0.045 0.000 2.135 134 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 134 Q C 1.893 177.924 176.000 0.052 0.000 0.981 134 Q CA 1.176 57.005 55.803 0.043 0.000 0.856 134 Q CB -0.074 28.684 28.738 0.033 0.000 0.902 134 Q HN 0.174 nan 8.270 nan 0.000 0.425 135 K N -0.049 120.384 120.400 0.056 0.000 2.228 135 K HA -0.071 4.248 4.320 -0.001 0.000 0.202 135 K C 1.964 178.602 176.600 0.063 0.000 1.051 135 K CA 1.512 57.831 56.287 0.054 0.000 0.960 135 K CB 0.285 32.813 32.500 0.047 0.000 0.743 135 K HN 0.277 nan 8.250 nan 0.000 0.458 136 T N -2.308 112.299 114.554 0.088 0.000 3.023 136 T HA 0.142 4.491 4.350 -0.001 0.000 0.249 136 T C 1.840 176.616 174.700 0.127 0.000 1.050 136 T CA -0.054 62.113 62.100 0.111 0.000 1.088 136 T CB -0.145 68.838 68.868 0.191 0.000 0.946 136 T HN 0.032 nan 8.240 nan 0.000 0.480 137 I N 1.580 122.218 120.570 0.113 0.000 2.127 137 I HA -0.144 4.026 4.170 -0.001 0.000 0.241 137 I C 2.842 179.018 176.117 0.100 0.000 1.075 137 I CA 1.651 63.012 61.300 0.102 0.000 1.334 137 I CB -0.268 37.778 38.000 0.077 0.000 1.040 137 I HN 0.218 nan 8.210 nan 0.000 0.405 138 K N 0.694 121.149 120.400 0.092 0.000 2.025 138 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 138 K C -0.502 176.171 176.600 0.122 0.000 1.049 138 K CA 1.377 57.721 56.287 0.094 0.000 0.933 138 K CB -0.840 31.707 32.500 0.078 0.000 0.714 138 K HN 0.131 nan 8.250 nan 0.000 0.438 139 P HA -0.150 nan 4.420 nan 0.000 0.215 139 P C 1.166 178.617 177.300 0.252 0.000 1.153 139 P CA 1.296 64.505 63.100 0.182 0.000 0.853 139 P CB 0.018 31.780 31.700 0.104 0.000 0.788 140 I N -1.574 119.113 120.570 0.196 0.000 2.286 140 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 140 I C 2.028 178.303 176.117 0.263 0.000 1.115 140 I CA 1.335 62.777 61.300 0.236 0.000 1.392 140 I CB -0.451 37.648 38.000 0.165 0.000 1.065 140 I HN -0.091 nan 8.210 nan 0.000 0.418 141 L N -0.362 120.974 121.223 0.189 0.000 2.554 141 L HA 0.035 4.374 4.340 -0.001 0.000 0.226 141 L C 1.396 178.359 176.870 0.155 0.000 1.137 141 L CA -0.171 54.776 54.840 0.178 0.000 0.863 141 L CB -0.151 41.986 42.059 0.129 0.000 0.985 141 L HN 0.112 nan 8.230 nan 0.000 0.451 142 S N -0.235 115.552 115.700 0.144 0.000 2.563 142 S HA -0.063 4.407 4.470 -0.001 0.000 0.284 142 S C 1.455 176.053 174.600 -0.003 0.000 1.331 142 S CA 0.190 58.431 58.200 0.068 0.000 1.047 142 S CB 0.837 64.079 63.200 0.070 0.000 0.859 142 S HN 0.395 nan 8.310 nan 0.000 0.514 143 S N 2.437 118.124 115.700 -0.021 0.000 2.607 143 S HA 0.112 4.581 4.470 -0.001 0.000 0.224 143 S C 0.250 174.777 174.600 -0.121 0.000 0.969 143 S CA -0.133 58.042 58.200 -0.042 0.000 0.927 143 S CB -0.391 62.804 63.200 -0.009 0.000 0.772 143 S HN 0.799 nan 8.310 nan 0.000 0.533 144 E N 1.886 121.950 120.200 -0.227 0.000 2.413 144 E HA 0.053 4.402 4.350 -0.001 0.000 0.263 144 E C -0.821 175.524 176.600 -0.425 0.000 1.015 144 E CA -0.057 56.139 56.400 -0.341 0.000 0.916 144 E CB 0.294 29.715 29.700 -0.464 0.000 0.947 144 E HN 0.218 nan 8.360 nan 0.000 0.440 145 D N 2.783 123.049 120.400 -0.224 0.000 2.608 145 D HA 0.032 4.672 4.640 -0.001 0.000 0.224 145 D C -1.079 175.197 176.300 -0.040 0.000 1.123 145 D CA 0.014 53.939 54.000 -0.125 0.000 1.030 145 D CB -0.298 40.466 40.800 -0.061 0.000 1.093 145 D HN 0.359 nan 8.370 nan 0.000 0.497 146 H N -0.809 118.251 119.070 -0.016 0.000 2.980 146 H HA 0.544 5.100 4.556 -0.001 0.000 0.367 146 H C -0.894 174.424 175.328 -0.017 0.000 1.206 146 H CA -1.255 54.785 56.048 -0.013 0.000 1.126 146 H CB 0.622 30.384 29.762 0.000 0.000 1.838 146 H HN -0.132 nan 8.280 nan 0.000 0.552 147 D N 0.408 120.881 120.400 0.121 0.000 2.388 147 D HA 0.482 5.121 4.640 -0.001 0.000 0.254 147 D C -0.223 175.992 176.300 -0.142 0.000 1.111 147 D CA -0.454 53.552 54.000 0.010 0.000 0.993 147 D CB 2.328 43.115 40.800 -0.022 0.000 1.118 147 D HN 0.289 nan 8.370 nan 0.000 0.502 148 V N 1.360 121.193 119.914 -0.134 0.000 2.638 148 V HA 0.409 4.528 4.120 -0.001 0.000 0.306 148 V C -0.108 175.819 176.094 -0.279 0.000 1.052 148 V CA -0.709 61.456 62.300 -0.225 0.000 0.885 148 V CB 1.884 33.608 31.823 -0.165 0.000 0.999 148 V HN 0.344 nan 8.190 nan 0.000 0.424 149 I N 3.581 123.914 120.570 -0.394 0.000 2.433 149 I HA 0.824 4.994 4.170 -0.001 0.000 0.292 149 I C 0.110 175.818 176.117 -0.681 0.000 1.001 149 I CA -0.570 60.375 61.300 -0.592 0.000 1.119 149 I CB 1.971 39.491 38.000 -0.801 0.000 1.289 149 I HN 0.712 nan 8.210 nan 0.000 0.438 150 A N 6.487 128.849 122.820 -0.763 0.000 2.374 150 A HA 0.754 5.074 4.320 -0.001 0.000 0.305 150 A C -0.756 176.588 177.584 -0.400 0.000 1.053 150 A CA -0.651 51.008 52.037 -0.630 0.000 0.726 150 A CB 1.473 19.876 19.000 -0.994 0.000 1.229 150 A HN 0.790 nan 8.150 nan 0.000 0.431 151 R N 1.716 122.141 120.500 -0.125 0.000 2.494 151 R HA 0.763 5.102 4.340 -0.001 0.000 0.305 151 R C -0.856 175.478 176.300 0.055 0.000 0.959 151 R CA -0.088 56.023 56.100 0.017 0.000 0.864 151 R CB 1.553 31.948 30.300 0.158 0.000 1.159 151 R HN 1.195 nan 8.270 nan 0.000 0.446 152 A N 3.850 126.711 122.820 0.068 0.000 2.589 152 A HA 0.382 4.702 4.320 -0.001 0.000 0.296 152 A C -1.233 176.387 177.584 0.059 0.000 1.062 152 A CA -0.978 51.098 52.037 0.065 0.000 0.686 152 A CB 1.402 20.454 19.000 0.087 0.000 1.282 152 A HN 0.714 nan 8.150 nan 0.000 0.404 153 K N 0.961 121.376 120.400 0.025 0.000 2.286 153 K HA 0.327 4.647 4.320 -0.001 0.000 0.256 153 K C 0.555 177.204 176.600 0.080 0.000 0.999 153 K CA 0.491 56.789 56.287 0.018 0.000 0.908 153 K CB 0.226 32.685 32.500 -0.068 0.000 0.981 153 K HN 0.890 nan 8.250 nan 0.000 0.500 154 T N -1.412 113.189 114.554 0.079 0.000 2.933 154 T HA 0.143 4.493 4.350 -0.001 0.000 0.306 154 T C 1.132 175.901 174.700 0.114 0.000 1.045 154 T CA 0.089 62.239 62.100 0.083 0.000 1.143 154 T CB 0.354 69.242 68.868 0.035 0.000 1.003 154 T HN 0.849 nan 8.240 nan 0.000 0.540 155 G N 2.502 111.338 108.800 0.060 0.000 2.153 155 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.252 155 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.252 155 G C 0.548 175.455 174.900 0.011 0.000 0.994 155 G CA 0.651 45.759 45.100 0.014 0.000 0.698 155 G HN 1.756 nan 8.290 nan 0.000 0.521 156 T N -2.826 111.749 114.554 0.035 0.000 3.214 156 T HA 0.513 4.862 4.350 -0.001 0.000 0.264 156 T C 1.699 176.383 174.700 -0.027 0.000 1.012 156 T CA 0.961 63.074 62.100 0.022 0.000 0.901 156 T CB 0.545 69.448 68.868 0.059 0.000 1.070 156 T HN 2.121 nan 8.240 nan 0.000 0.561 157 G N 1.910 110.668 108.800 -0.071 0.000 2.165 157 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.226 157 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.226 157 G C 0.678 175.507 174.900 -0.117 0.000 1.035 157 G CA 0.187 45.209 45.100 -0.130 0.000 0.744 157 G HN 0.537 nan 8.290 nan 0.000 0.501 158 K N -0.530 119.829 120.400 -0.067 0.000 2.147 158 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 158 K C 2.620 178.945 176.600 -0.459 0.000 1.049 158 K CA 1.730 57.998 56.287 -0.031 0.000 0.936 158 K CB -0.202 32.422 32.500 0.208 0.000 0.722 158 K HN 0.452 nan 8.250 nan 0.000 0.446 159 T N 1.100 115.297 114.554 -0.595 0.000 2.622 159 T HA -0.138 4.212 4.350 -0.001 0.000 0.266 159 T C 1.510 175.487 174.700 -1.205 0.000 1.047 159 T CA 1.409 62.830 62.100 -1.133 0.000 1.159 159 T CB -0.329 68.039 68.868 -0.833 0.000 0.863 159 T HN 0.070 nan 8.240 nan 0.000 0.422 160 F N 1.685 121.304 119.950 -0.552 0.000 2.365 160 F HA 0.194 4.721 4.527 -0.001 0.000 0.300 160 F C 2.571 178.171 175.800 -0.334 0.000 1.090 160 F CA -0.187 57.585 58.000 -0.380 0.000 1.408 160 F CB -1.168 37.707 39.000 -0.209 0.000 1.060 160 F HN 0.144 nan 8.300 nan 0.000 0.534 161 A N 0.312 123.028 122.820 -0.174 0.000 1.978 161 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 161 A C 1.962 179.524 177.584 -0.037 0.000 1.170 161 A CA 1.994 54.011 52.037 -0.032 0.000 0.636 161 A CB -1.298 17.791 19.000 0.148 0.000 0.810 161 A HN 0.463 nan 8.150 nan 0.000 0.448 162 F N -2.150 117.632 119.950 -0.280 0.000 2.505 162 F HA 0.320 4.846 4.527 -0.001 0.000 0.289 162 F C 1.584 177.310 175.800 -0.124 0.000 1.101 162 F CA 0.011 57.849 58.000 -0.270 0.000 1.446 162 F CB -0.509 38.160 39.000 -0.551 0.000 1.123 162 F HN 0.020 nan 8.300 nan 0.000 0.564 163 L N 0.581 121.694 121.223 -0.182 0.000 2.093 163 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 163 L C 2.504 179.507 176.870 0.221 0.000 1.085 163 L CA 1.219 56.115 54.840 0.092 0.000 0.755 163 L CB -0.577 41.549 42.059 0.112 0.000 0.904 163 L HN 0.203 nan 8.230 nan 0.000 0.435 164 I N 0.348 120.993 120.570 0.125 0.000 2.142 164 I HA -0.202 3.968 4.170 -0.001 0.000 0.240 164 I C -0.251 175.927 176.117 0.102 0.000 1.078 164 I CA 1.501 62.860 61.300 0.097 0.000 1.343 164 I CB -1.481 36.536 38.000 0.027 0.000 1.046 164 I HN 0.222 nan 8.210 nan 0.000 0.405 165 P HA -0.111 nan 4.420 nan 0.000 0.221 165 P C 1.901 179.174 177.300 -0.045 0.000 1.150 165 P CA 1.508 64.620 63.100 0.020 0.000 0.800 165 P CB -0.026 31.678 31.700 0.007 0.000 0.787 166 I N -1.445 119.081 120.570 -0.074 0.000 2.179 166 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 166 I C 2.396 178.456 176.117 -0.095 0.000 1.088 166 I CA 1.520 62.729 61.300 -0.151 0.000 1.357 166 I CB -0.649 37.273 38.000 -0.130 0.000 1.051 166 I HN -0.194 nan 8.210 nan 0.000 0.409 167 F N 0.765 120.668 119.950 -0.079 0.000 2.126 167 F HA -0.311 4.215 4.527 -0.001 0.000 0.299 167 F C 2.730 178.413 175.800 -0.195 0.000 1.096 167 F CA 1.894 59.808 58.000 -0.142 0.000 1.255 167 F CB -0.469 38.484 39.000 -0.080 0.000 0.997 167 F HN 0.093 nan 8.300 nan 0.000 0.479 168 Q N -0.361 119.488 119.800 0.081 0.000 2.084 168 Q HA -0.266 4.074 4.340 -0.001 0.000 0.202 168 Q C 2.081 178.080 176.000 -0.002 0.000 0.978 168 Q CA 2.086 57.906 55.803 0.028 0.000 0.844 168 Q CB -0.592 28.181 28.738 0.058 0.000 0.898 168 Q HN 0.533 nan 8.270 nan 0.000 0.426 169 H N -0.416 118.618 119.070 -0.061 0.000 2.352 169 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 169 H C 1.638 176.912 175.328 -0.090 0.000 1.097 169 H CA 2.037 58.075 56.048 -0.017 0.000 1.311 169 H CB -0.211 29.592 29.762 0.069 0.000 1.377 169 H HN 0.312 nan 8.280 nan 0.000 0.504 170 L N -0.421 120.634 121.223 -0.279 0.000 2.083 170 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 170 L C 2.456 179.006 176.870 -0.534 0.000 1.083 170 L CA 1.279 55.837 54.840 -0.470 0.000 0.752 170 L CB -0.396 41.261 42.059 -0.670 0.000 0.899 170 L HN 0.334 nan 8.230 nan 0.000 0.433 171 I N -0.068 120.205 120.570 -0.494 0.000 2.252 171 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 171 I C 2.165 178.171 176.117 -0.185 0.000 1.102 171 I CA 0.954 62.090 61.300 -0.274 0.000 1.385 171 I CB -0.406 37.510 38.000 -0.139 0.000 1.064 171 I HN 0.305 nan 8.210 nan 0.000 0.414 172 N N 0.459 119.059 118.700 -0.168 0.000 2.205 172 N HA -0.139 4.601 4.740 -0.001 0.000 0.186 172 N C 1.480 176.900 175.510 -0.150 0.000 1.015 172 N CA 1.924 54.904 53.050 -0.117 0.000 0.862 172 N CB -0.478 37.974 38.487 -0.058 0.000 0.986 172 N HN 0.449 nan 8.380 nan 0.000 0.429 173 T N -2.083 112.320 114.554 -0.252 0.000 3.248 173 T HA 0.212 4.562 4.350 -0.001 0.000 0.271 173 T C 1.170 175.758 174.700 -0.186 0.000 1.005 173 T CA -0.540 61.434 62.100 -0.210 0.000 0.902 173 T CB 0.101 68.785 68.868 -0.306 0.000 1.102 173 T HN 0.281 nan 8.240 nan 0.000 0.548 174 K N 0.382 120.633 120.400 -0.248 0.000 2.209 174 K HA -0.034 4.286 4.320 -0.001 0.000 0.204 174 K C 0.656 177.063 176.600 -0.322 0.000 1.048 174 K CA 1.047 57.171 56.287 -0.271 0.000 0.940 174 K CB -0.492 31.805 32.500 -0.338 0.000 0.729 174 K HN 0.365 nan 8.250 nan 0.000 0.451 175 F N 1.757 121.680 119.950 -0.045 0.000 2.765 175 F HA 0.227 4.754 4.527 -0.001 0.000 0.302 175 F C -0.297 175.439 175.800 -0.105 0.000 1.111 175 F CA -0.591 57.364 58.000 -0.075 0.000 1.359 175 F CB 0.173 39.143 39.000 -0.051 0.000 1.097 175 F HN -0.084 nan 8.300 nan 0.000 0.577 176 D N -0.541 119.868 120.400 0.015 0.000 2.308 176 D HA 0.229 4.868 4.640 -0.001 0.000 0.242 176 D C 0.444 176.657 176.300 -0.145 0.000 1.059 176 D CA -0.101 53.870 54.000 -0.049 0.000 0.830 176 D CB 1.532 42.320 40.800 -0.021 0.000 1.161 176 D HN -0.175 nan 8.370 nan 0.000 0.494 177 S N 1.407 116.958 115.700 -0.249 0.000 3.631 177 S HA -0.235 4.235 4.470 -0.001 0.000 0.366 177 S C 1.585 176.009 174.600 -0.293 0.000 0.993 177 S CA 0.566 58.525 58.200 -0.402 0.000 1.167 177 S CB -0.947 61.917 63.200 -0.559 0.000 0.909 177 S HN 0.668 nan 8.310 nan 0.000 0.478 178 Q N -0.227 119.360 119.800 -0.355 0.000 2.364 178 Q HA -0.128 4.211 4.340 -0.001 0.000 0.207 178 Q C 0.712 176.516 176.000 -0.327 0.000 0.970 178 Q CA 1.557 57.146 55.803 -0.356 0.000 0.888 178 Q CB -0.402 28.074 28.738 -0.436 0.000 0.951 178 Q HN 0.810 nan 8.270 nan 0.000 0.469 179 Y N 0.101 120.369 120.300 -0.054 0.000 2.493 179 Y HA 0.359 4.909 4.550 -0.001 0.000 0.275 179 Y C 0.712 176.613 175.900 0.001 0.000 1.183 179 Y CA -0.295 57.792 58.100 -0.023 0.000 1.258 179 Y CB 0.304 38.748 38.460 -0.026 0.000 1.108 179 Y HN 0.022 nan 8.280 nan 0.000 0.521 180 M N -0.282 119.360 119.600 0.069 0.000 2.578 180 M HA 0.352 4.832 4.480 -0.001 0.000 0.321 180 M C -0.395 175.939 176.300 0.057 0.000 1.182 180 M CA -1.129 54.222 55.300 0.084 0.000 0.965 180 M CB 1.884 34.519 32.600 0.057 0.000 1.694 180 M HN -0.329 nan 8.290 nan 0.000 0.461 181 V N 3.013 122.930 119.914 0.006 0.000 2.479 181 V HA 0.101 4.221 4.120 -0.001 0.000 0.281 181 V C 1.160 177.304 176.094 0.084 0.000 1.031 181 V CA 0.340 62.612 62.300 -0.047 0.000 1.038 181 V CB -0.004 31.635 31.823 -0.307 0.000 0.981 181 V HN 0.784 nan 8.190 nan 0.000 0.478 182 K N 3.170 123.633 120.400 0.104 0.000 2.370 182 K HA 0.455 4.775 4.320 -0.001 0.000 0.194 182 K C 0.476 177.198 176.600 0.204 0.000 1.070 182 K CA 0.486 56.882 56.287 0.183 0.000 0.998 182 K CB 1.007 33.626 32.500 0.199 0.000 0.911 182 K HN 0.710 nan 8.250 nan 0.000 0.533 183 A N 1.306 124.210 122.820 0.139 0.000 2.381 183 A HA 0.546 4.865 4.320 -0.001 0.000 0.299 183 A C -1.051 176.596 177.584 0.104 0.000 1.049 183 A CA -0.563 51.552 52.037 0.130 0.000 0.715 183 A CB 1.554 20.590 19.000 0.060 0.000 1.222 183 A HN -0.071 nan 8.150 nan 0.000 0.428 184 V N 3.908 123.890 119.914 0.113 0.000 2.378 184 V HA 0.427 4.547 4.120 -0.001 0.000 0.288 184 V C -0.467 175.636 176.094 0.015 0.000 1.016 184 V CA -0.145 62.216 62.300 0.102 0.000 0.840 184 V CB 1.214 33.128 31.823 0.151 0.000 0.994 184 V HN 0.746 nan 8.190 nan 0.000 0.431 185 I N 5.322 125.882 120.570 -0.017 0.000 2.362 185 I HA 0.524 4.693 4.170 -0.001 0.000 0.289 185 I C -0.520 175.543 176.117 -0.090 0.000 0.994 185 I CA -0.731 60.508 61.300 -0.103 0.000 1.158 185 I CB 1.957 39.901 38.000 -0.092 0.000 1.315 185 I HN 0.278 nan 8.210 nan 0.000 0.451 186 V N 5.319 125.153 119.914 -0.133 0.000 2.513 186 V HA 0.831 4.951 4.120 -0.001 0.000 0.299 186 V C 0.096 176.091 176.094 -0.165 0.000 1.035 186 V CA -0.489 61.734 62.300 -0.128 0.000 0.889 186 V CB 1.578 33.324 31.823 -0.128 0.000 0.988 186 V HN 0.841 nan 8.190 nan 0.000 0.440 187 A N 5.703 128.429 122.820 -0.157 0.000 2.454 187 A HA 0.888 5.208 4.320 -0.001 0.000 0.302 187 A C -2.216 175.222 177.584 -0.244 0.000 1.079 187 A CA -1.600 50.337 52.037 -0.167 0.000 0.731 187 A CB 1.992 20.939 19.000 -0.087 0.000 1.299 187 A HN 0.570 nan 8.150 nan 0.000 0.413 188 P HA 0.023 nan 4.420 nan 0.000 0.231 188 P C 0.531 177.799 177.300 -0.054 0.000 1.168 188 P CA 1.276 64.135 63.100 -0.402 0.000 0.779 188 P CB 0.057 31.578 31.700 -0.300 0.000 0.844 189 T N -4.206 110.342 114.554 -0.009 0.000 2.907 189 T HA 0.450 4.799 4.350 -0.001 0.000 0.292 189 T C 1.042 175.778 174.700 0.059 0.000 1.043 189 T CA -0.898 61.242 62.100 0.066 0.000 1.003 189 T CB 2.289 71.212 68.868 0.091 0.000 1.084 189 T HN -0.208 nan 8.240 nan 0.000 0.483 190 R N 0.667 121.219 120.500 0.086 0.000 2.096 190 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 190 R C 1.610 177.961 176.300 0.085 0.000 1.127 190 R CA 1.941 58.089 56.100 0.079 0.000 0.968 190 R CB -0.280 30.075 30.300 0.093 0.000 0.861 190 R HN 0.715 nan 8.270 nan 0.000 0.440 191 D N 0.822 121.301 120.400 0.131 0.000 2.178 191 D HA -0.151 4.489 4.640 -0.001 0.000 0.202 191 D C 1.902 178.244 176.300 0.072 0.000 0.974 191 D CA 0.816 54.898 54.000 0.137 0.000 0.841 191 D CB -0.080 40.884 40.800 0.274 0.000 0.953 191 D HN 0.095 nan 8.370 nan 0.000 0.478 192 L N 1.536 122.796 121.223 0.063 0.000 2.056 192 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 192 L C 2.330 179.200 176.870 0.000 0.000 1.078 192 L CA 1.485 56.334 54.840 0.015 0.000 0.749 192 L CB -0.846 41.219 42.059 0.010 0.000 0.901 192 L HN -0.054 nan 8.230 nan 0.000 0.433 193 A N -0.326 122.498 122.820 0.007 0.000 1.883 193 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 193 A C 2.269 179.856 177.584 0.006 0.000 1.186 193 A CA 2.181 54.219 52.037 0.002 0.000 0.624 193 A CB -0.987 18.015 19.000 0.003 0.000 0.822 193 A HN 0.510 nan 8.150 nan 0.000 0.444 194 L N -0.934 120.297 121.223 0.013 0.000 2.141 194 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 194 L C 2.873 179.739 176.870 -0.007 0.000 1.094 194 L CA 1.666 56.512 54.840 0.010 0.000 0.763 194 L CB -0.511 41.562 42.059 0.023 0.000 0.908 194 L HN 0.625 nan 8.230 nan 0.000 0.437 195 Q N 0.820 120.606 119.800 -0.023 0.000 2.084 195 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 195 Q C 2.330 178.290 176.000 -0.066 0.000 0.978 195 Q CA 1.662 57.430 55.803 -0.058 0.000 0.844 195 Q CB -0.050 28.631 28.738 -0.096 0.000 0.898 195 Q HN 0.510 nan 8.270 nan 0.000 0.426 196 I N 0.833 121.374 120.570 -0.048 0.000 2.226 196 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 196 I C 2.528 178.633 176.117 -0.020 0.000 1.100 196 I CA 1.521 62.795 61.300 -0.043 0.000 1.374 196 I CB -0.402 37.614 38.000 0.027 0.000 1.057 196 I HN 0.402 nan 8.210 nan 0.000 0.413 197 E N 1.374 121.573 120.200 -0.002 0.000 2.085 197 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 197 E C 2.275 178.877 176.600 0.004 0.000 0.994 197 E CA 1.462 57.867 56.400 0.008 0.000 0.801 197 E CB -0.055 29.653 29.700 0.012 0.000 0.743 197 E HN 0.499 nan 8.360 nan 0.000 0.453 198 A N 1.141 123.957 122.820 -0.006 0.000 1.972 198 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 198 A C 1.958 179.543 177.584 0.001 0.000 1.169 198 A CA 1.480 53.516 52.037 -0.001 0.000 0.635 198 A CB -0.375 18.618 19.000 -0.012 0.000 0.810 198 A HN 0.240 nan 8.150 nan 0.000 0.446 199 E N -0.160 120.024 120.200 -0.027 0.000 2.107 199 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 199 E C 2.194 178.846 176.600 0.085 0.000 0.982 199 E CA 1.126 57.520 56.400 -0.010 0.000 0.809 199 E CB -0.638 28.926 29.700 -0.227 0.000 0.756 199 E HN 0.395 nan 8.360 nan 0.000 0.459 200 V N 1.952 121.893 119.914 0.046 0.000 2.332 200 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 200 V C 2.254 178.256 176.094 -0.154 0.000 1.055 200 V CA 1.772 64.095 62.300 0.037 0.000 1.038 200 V CB -0.398 31.447 31.823 0.038 0.000 0.651 200 V HN 0.232 nan 8.190 nan 0.000 0.450 201 K N -0.110 120.248 120.400 -0.070 0.000 2.147 201 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 201 K C 2.213 178.840 176.600 0.045 0.000 1.049 201 K CA 1.195 57.483 56.287 0.002 0.000 0.936 201 K CB -0.204 32.337 32.500 0.069 0.000 0.722 201 K HN 0.433 nan 8.250 nan 0.000 0.446 202 K N 0.822 121.246 120.400 0.040 0.000 2.097 202 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 202 K C 2.065 178.662 176.600 -0.005 0.000 1.049 202 K CA 1.131 57.447 56.287 0.048 0.000 0.933 202 K CB -0.111 32.449 32.500 0.100 0.000 0.717 202 K HN 0.106 nan 8.250 nan 0.000 0.442 203 I N 0.171 120.705 120.570 -0.061 0.000 2.179 203 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 203 I C 2.069 178.134 176.117 -0.087 0.000 1.088 203 I CA 1.452 62.626 61.300 -0.210 0.000 1.357 203 I CB -0.398 37.320 38.000 -0.470 0.000 1.051 203 I HN 0.290 nan 8.210 nan 0.000 0.409 204 H N 0.366 119.431 119.070 -0.009 0.000 2.352 204 H HA -0.192 4.364 4.556 -0.001 0.000 0.299 204 H C 1.616 177.024 175.328 0.134 0.000 1.097 204 H CA 1.233 57.329 56.048 0.081 0.000 1.311 204 H CB 0.037 29.875 29.762 0.128 0.000 1.377 204 H HN 0.335 nan 8.280 nan 0.000 0.504 205 D N 0.135 120.676 120.400 0.235 0.000 2.269 205 D HA -0.092 4.548 4.640 -0.001 0.000 0.208 205 D C 1.781 178.119 176.300 0.063 0.000 0.963 205 D CA 0.699 54.835 54.000 0.227 0.000 0.864 205 D CB 0.083 40.971 40.800 0.148 0.000 0.936 205 D HN 0.359 nan 8.370 nan 0.000 0.505 206 M N -0.207 119.381 119.600 -0.021 0.000 2.541 206 M HA 0.042 4.521 4.480 -0.001 0.000 0.252 206 M C 0.321 176.535 176.300 -0.143 0.000 1.125 206 M CA 0.480 55.709 55.300 -0.119 0.000 1.091 206 M CB -0.374 32.131 32.600 -0.158 0.000 1.420 206 M HN -0.143 nan 8.290 nan 0.000 0.486 207 N N -0.500 118.156 118.700 -0.073 0.000 2.699 207 N HA 0.088 4.828 4.740 -0.001 0.000 0.271 207 N C -0.214 175.351 175.510 0.093 0.000 1.216 207 N CA -0.203 52.811 53.050 -0.061 0.000 0.844 207 N CB 0.533 38.991 38.487 -0.048 0.000 1.462 207 N HN -0.157 nan 8.380 nan 0.000 0.555 208 Y N 1.313 121.605 120.300 -0.013 0.000 2.384 208 Y HA 0.035 4.584 4.550 -0.001 0.000 0.289 208 Y C 2.214 178.087 175.900 -0.045 0.000 1.152 208 Y CA 1.441 59.525 58.100 -0.028 0.000 1.258 208 Y CB -0.660 37.781 38.460 -0.032 0.000 0.979 208 Y HN 0.656 nan 8.280 nan 0.000 0.549 209 G N -0.517 108.356 108.800 0.121 0.000 2.535 209 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.218 209 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.218 209 G C 1.520 176.446 174.900 0.043 0.000 1.122 209 G CA 0.457 45.588 45.100 0.052 0.000 0.769 209 G HN 0.425 nan 8.290 nan 0.000 0.549 210 L N -0.774 120.521 121.223 0.120 0.000 2.567 210 L HA 0.189 4.529 4.340 -0.001 0.000 0.225 210 L C 2.458 179.408 176.870 0.134 0.000 1.119 210 L CA 0.096 55.109 54.840 0.290 0.000 0.871 210 L CB 0.045 42.319 42.059 0.359 0.000 1.036 210 L HN 0.120 nan 8.230 nan 0.000 0.459 211 K N 1.221 121.510 120.400 -0.184 0.000 2.280 211 K HA -0.189 4.131 4.320 -0.001 0.000 0.202 211 K C 1.993 178.372 176.600 -0.368 0.000 1.047 211 K CA 1.275 57.227 56.287 -0.559 0.000 0.942 211 K CB -0.025 32.258 32.500 -0.362 0.000 0.739 211 K HN 0.388 nan 8.250 nan 0.000 0.457 212 K N 0.019 120.216 120.400 -0.338 0.000 2.280 212 K HA -0.152 4.168 4.320 -0.001 0.000 0.202 212 K C -0.098 176.264 176.600 -0.397 0.000 1.047 212 K CA 1.096 57.144 56.287 -0.399 0.000 0.942 212 K CB -0.151 32.031 32.500 -0.530 0.000 0.739 212 K HN 0.046 nan 8.250 nan 0.000 0.457 213 Y N 2.037 122.364 120.300 0.045 0.000 2.714 213 Y HA 0.409 4.959 4.550 -0.001 0.000 0.333 213 Y C 0.476 176.458 175.900 0.138 0.000 1.220 213 Y CA -1.261 56.878 58.100 0.065 0.000 1.513 213 Y CB -0.075 38.431 38.460 0.078 0.000 1.435 213 Y HN 0.115 nan 8.280 nan 0.000 0.489 214 A N 1.303 124.212 122.820 0.149 0.000 2.287 214 A HA 0.617 4.937 4.320 -0.001 0.000 0.273 214 A C -0.293 177.379 177.584 0.146 0.000 1.091 214 A CA -0.444 51.683 52.037 0.149 0.000 0.817 214 A CB 0.543 19.570 19.000 0.047 0.000 1.069 214 A HN 0.774 nan 8.150 nan 0.000 0.492 215 C N 0.661 120.053 119.300 0.152 0.000 2.686 215 C HA 0.724 5.183 4.460 -0.001 0.000 0.318 215 C C -1.098 173.913 174.990 0.035 0.000 1.160 215 C CA -0.243 58.822 59.018 0.079 0.000 1.396 215 C CB 0.548 28.344 27.740 0.094 0.000 1.924 215 C HN 0.792 nan 8.230 nan 0.000 0.471 216 V N 5.087 124.995 119.914 -0.011 0.000 2.709 216 V HA 0.644 4.764 4.120 -0.001 0.000 0.308 216 V C 0.034 176.110 176.094 -0.030 0.000 1.062 216 V CA -0.310 61.967 62.300 -0.038 0.000 0.901 216 V CB 2.462 34.224 31.823 -0.101 0.000 1.003 216 V HN 1.028 nan 8.190 nan 0.000 0.425 217 S N 5.133 120.818 115.700 -0.025 0.000 2.508 217 S HA 0.789 5.258 4.470 -0.001 0.000 0.284 217 S C -0.757 173.823 174.600 -0.033 0.000 1.192 217 S CA -0.662 57.529 58.200 -0.016 0.000 1.070 217 S CB 1.031 64.229 63.200 -0.003 0.000 1.004 217 S HN 0.542 nan 8.310 nan 0.000 0.493 218 L N 3.489 124.700 121.223 -0.020 0.000 2.366 218 L HA 0.595 4.934 4.340 -0.001 0.000 0.266 218 L C -0.554 176.319 176.870 0.005 0.000 1.010 218 L CA -0.775 54.048 54.840 -0.029 0.000 0.879 218 L CB 1.156 43.202 42.059 -0.022 0.000 1.228 218 L HN 0.741 nan 8.230 nan 0.000 0.439 219 V N -0.752 119.171 119.914 0.016 0.000 2.962 219 V HA 0.896 5.016 4.120 -0.001 0.000 0.313 219 V C 0.437 176.570 176.094 0.065 0.000 1.099 219 V CA -0.614 61.712 62.300 0.043 0.000 0.971 219 V CB 1.613 33.461 31.823 0.041 0.000 1.028 219 V HN 0.533 nan 8.190 nan 0.000 0.430 220 G N 0.659 109.508 108.800 0.082 0.000 2.636 220 G HA2 0.513 4.473 3.960 -0.001 0.000 0.246 220 G HA3 0.513 4.473 3.960 -0.001 0.000 0.246 220 G C 1.096 176.046 174.900 0.085 0.000 1.216 220 G CA 0.168 45.325 45.100 0.094 0.000 0.854 220 G HN 2.564 nan 8.290 nan 0.000 0.572 221 G N -0.939 107.912 108.800 0.086 0.000 2.148 221 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.254 221 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.254 221 G C 0.521 175.464 174.900 0.071 0.000 0.981 221 G CA 1.453 46.599 45.100 0.077 0.000 0.670 221 G HN 1.888 nan 8.290 nan 0.000 0.528 222 T N -2.580 112.020 114.554 0.075 0.000 2.930 222 T HA 0.573 4.922 4.350 -0.001 0.000 0.290 222 T C -0.529 174.221 174.700 0.083 0.000 1.052 222 T CA -0.035 62.103 62.100 0.063 0.000 1.017 222 T CB 2.474 71.367 68.868 0.041 0.000 1.137 222 T HN 0.146 nan 8.240 nan 0.000 0.511 223 D N 0.362 120.804 120.400 0.071 0.000 2.382 223 D HA 0.147 4.787 4.640 -0.001 0.000 0.259 223 D C 0.600 176.970 176.300 0.117 0.000 1.224 223 D CA -0.359 53.699 54.000 0.098 0.000 0.894 223 D CB 0.139 40.981 40.800 0.070 0.000 1.127 223 D HN 0.503 nan 8.370 nan 0.000 0.487 224 F N 4.207 124.179 119.950 0.037 0.000 2.095 224 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 224 F C 2.289 178.112 175.800 0.038 0.000 1.104 224 F CA 1.419 59.447 58.000 0.046 0.000 1.232 224 F CB 0.069 39.108 39.000 0.065 0.000 0.987 224 F HN 0.401 nan 8.300 nan 0.000 0.475 225 R N 0.218 120.889 120.500 0.285 0.000 2.081 225 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 225 R C 2.385 178.704 176.300 0.033 0.000 1.131 225 R CA 1.262 57.468 56.100 0.177 0.000 0.960 225 R CB -0.651 29.750 30.300 0.169 0.000 0.856 225 R HN 0.371 nan 8.270 nan 0.000 0.436 226 A N 0.697 123.531 122.820 0.023 0.000 1.908 226 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 226 A C 2.335 179.879 177.584 -0.067 0.000 1.181 226 A CA 1.835 53.864 52.037 -0.013 0.000 0.627 226 A CB -0.796 18.206 19.000 0.003 0.000 0.818 226 A HN 0.550 nan 8.150 nan 0.000 0.445 227 A N -1.158 121.593 122.820 -0.115 0.000 1.898 227 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 227 A C 2.131 179.563 177.584 -0.254 0.000 1.181 227 A CA 1.948 53.874 52.037 -0.185 0.000 0.620 227 A CB -0.439 18.419 19.000 -0.238 0.000 0.819 227 A HN 0.412 nan 8.150 nan 0.000 0.442 228 M N 0.360 119.776 119.600 -0.306 0.000 2.175 228 M HA -0.079 4.401 4.480 -0.001 0.000 0.264 228 M C 1.555 177.744 176.300 -0.184 0.000 1.063 228 M CA 1.019 56.127 55.300 -0.319 0.000 1.119 228 M CB -1.671 30.741 32.600 -0.313 0.000 1.377 228 M HN 0.385 nan 8.290 nan 0.000 0.415 229 N N 0.564 119.200 118.700 -0.107 0.000 2.149 229 N HA -0.164 4.576 4.740 -0.001 0.000 0.188 229 N C 1.692 177.159 175.510 -0.072 0.000 1.019 229 N CA 1.142 54.157 53.050 -0.059 0.000 0.857 229 N CB -0.304 38.164 38.487 -0.031 0.000 0.997 229 N HN 0.418 nan 8.380 nan 0.000 0.426 230 K N 0.016 120.356 120.400 -0.099 0.000 2.057 230 K HA 0.039 4.358 4.320 -0.001 0.000 0.206 230 K C 1.918 178.440 176.600 -0.131 0.000 1.050 230 K CA 0.736 56.965 56.287 -0.096 0.000 0.935 230 K CB 0.070 32.514 32.500 -0.092 0.000 0.715 230 K HN 0.005 nan 8.250 nan 0.000 0.439 231 M N 1.216 120.679 119.600 -0.229 0.000 2.080 231 M HA -0.197 4.283 4.480 -0.001 0.000 0.260 231 M C 1.653 177.869 176.300 -0.141 0.000 1.068 231 M CA 1.554 56.628 55.300 -0.377 0.000 1.109 231 M CB -1.161 30.939 32.600 -0.834 0.000 1.342 231 M HN 0.191 nan 8.290 nan 0.000 0.405 232 N N 0.240 118.928 118.700 -0.019 0.000 2.142 232 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 232 N C 1.744 177.269 175.510 0.024 0.000 1.023 232 N CA 1.080 54.188 53.050 0.097 0.000 0.852 232 N CB -0.258 38.266 38.487 0.063 0.000 0.998 232 N HN 0.442 nan 8.380 nan 0.000 0.424 233 K N 0.966 121.357 120.400 -0.015 0.000 2.031 233 K HA 0.042 4.362 4.320 -0.001 0.000 0.205 233 K C 1.871 178.459 176.600 -0.020 0.000 1.049 233 K CA 0.752 57.025 56.287 -0.024 0.000 0.939 233 K CB 0.053 32.535 32.500 -0.030 0.000 0.717 233 K HN 0.069 nan 8.250 nan 0.000 0.438 234 L N 0.343 121.553 121.223 -0.021 0.000 2.375 234 L HA 0.108 4.448 4.340 -0.001 0.000 0.215 234 L C 0.040 176.924 176.870 0.024 0.000 1.108 234 L CA -0.162 54.672 54.840 -0.010 0.000 0.830 234 L CB 0.014 42.060 42.059 -0.021 0.000 0.959 234 L HN 0.180 nan 8.230 nan 0.000 0.457 235 R N -0.242 120.282 120.500 0.040 0.000 3.092 235 R HA -0.127 4.213 4.340 -0.001 0.000 0.245 235 R C -2.348 174.001 176.300 0.081 0.000 0.881 235 R CA 0.114 56.283 56.100 0.115 0.000 0.614 235 R CB -2.183 28.227 30.300 0.183 0.000 1.128 235 R HN 0.268 nan 8.270 nan 0.000 0.483 236 P HA 0.069 nan 4.420 nan 0.000 0.271 236 P C 0.050 177.350 177.300 -0.000 0.000 1.218 236 P CA -0.173 62.924 63.100 -0.006 0.000 0.780 236 P CB 0.519 32.186 31.700 -0.056 0.000 0.901 237 N N 0.747 119.462 118.700 0.025 0.000 2.392 237 N HA 0.136 4.876 4.740 -0.001 0.000 0.177 237 N C 0.225 175.728 175.510 -0.012 0.000 1.066 237 N CA 0.263 53.325 53.050 0.019 0.000 0.895 237 N CB -0.020 38.497 38.487 0.050 0.000 0.988 237 N HN 0.390 nan 8.380 nan 0.000 0.457 238 I N 0.906 121.460 120.570 -0.028 0.000 2.466 238 I HA 0.323 4.493 4.170 -0.001 0.000 0.289 238 I C -0.996 175.115 176.117 -0.011 0.000 1.026 238 I CA -0.890 60.390 61.300 -0.033 0.000 1.078 238 I CB 2.374 40.323 38.000 -0.086 0.000 1.249 238 I HN -0.287 nan 8.210 nan 0.000 0.429 239 V N 7.090 127.017 119.914 0.022 0.000 2.555 239 V HA 0.527 4.646 4.120 -0.001 0.000 0.302 239 V C -0.153 175.969 176.094 0.046 0.000 1.038 239 V CA -0.478 61.848 62.300 0.043 0.000 0.887 239 V CB 2.282 34.185 31.823 0.134 0.000 0.991 239 V HN 0.465 nan 8.190 nan 0.000 0.434 240 I N 3.844 124.430 120.570 0.028 0.000 2.474 240 I HA 0.888 5.058 4.170 -0.001 0.000 0.294 240 I C 0.017 176.140 176.117 0.011 0.000 1.005 240 I CA -0.499 60.811 61.300 0.016 0.000 1.113 240 I CB 1.942 39.951 38.000 0.016 0.000 1.289 240 I HN 0.715 nan 8.210 nan 0.000 0.436 241 A N 3.239 126.057 122.820 -0.002 0.000 2.612 241 A HA 0.801 5.121 4.320 -0.001 0.000 0.293 241 A C -0.502 177.069 177.584 -0.022 0.000 1.075 241 A CA -0.625 51.411 52.037 -0.002 0.000 0.680 241 A CB 1.715 20.720 19.000 0.008 0.000 1.279 241 A HN 0.674 nan 8.150 nan 0.000 0.411 242 T N -0.579 113.973 114.554 -0.004 0.000 2.934 242 T HA 0.599 4.949 4.350 -0.001 0.000 0.283 242 T C -2.189 172.518 174.700 0.012 0.000 1.005 242 T CA -1.667 60.428 62.100 -0.008 0.000 1.041 242 T CB 1.279 70.169 68.868 0.037 0.000 1.042 242 T HN 0.219 nan 8.240 nan 0.000 0.505 243 P HA 0.014 nan 4.420 nan 0.000 0.216 243 P C 1.888 179.237 177.300 0.081 0.000 1.153 243 P CA 1.155 64.286 63.100 0.051 0.000 0.848 243 P CB -0.387 31.388 31.700 0.126 0.000 0.787 244 G N 0.121 108.990 108.800 0.116 0.000 2.459 244 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.217 244 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.217 244 G C 1.857 176.812 174.900 0.092 0.000 1.183 244 G CA 0.976 46.135 45.100 0.098 0.000 0.776 244 G HN 0.166 nan 8.290 nan 0.000 0.552 245 R N -0.028 120.532 120.500 0.099 0.000 2.115 245 R HA 0.086 4.426 4.340 -0.001 0.000 0.230 245 R C 2.338 178.701 176.300 0.105 0.000 1.111 245 R CA 0.921 57.097 56.100 0.126 0.000 0.976 245 R CB -0.853 29.514 30.300 0.112 0.000 0.870 245 R HN 0.341 nan 8.270 nan 0.000 0.445 246 L N 0.268 121.521 121.223 0.050 0.000 2.017 246 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 246 L C 1.977 178.838 176.870 -0.016 0.000 1.073 246 L CA 1.742 56.580 54.840 -0.003 0.000 0.745 246 L CB -0.474 41.564 42.059 -0.035 0.000 0.894 246 L HN 0.281 nan 8.230 nan 0.000 0.432 247 I N -0.439 120.137 120.570 0.010 0.000 2.226 247 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 247 I C 2.274 178.418 176.117 0.045 0.000 1.100 247 I CA 1.519 62.823 61.300 0.007 0.000 1.374 247 I CB -0.537 37.474 38.000 0.018 0.000 1.057 247 I HN 0.358 nan 8.210 nan 0.000 0.413 248 D N 0.890 121.350 120.400 0.099 0.000 2.106 248 D HA -0.168 4.472 4.640 -0.001 0.000 0.191 248 D C 2.193 178.654 176.300 0.268 0.000 0.997 248 D CA 1.527 55.624 54.000 0.163 0.000 0.834 248 D CB -0.065 40.876 40.800 0.236 0.000 0.956 248 D HN 0.104 nan 8.370 nan 0.000 0.448 249 V N 0.601 120.703 119.914 0.315 0.000 2.358 249 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 249 V C 2.787 179.033 176.094 0.253 0.000 1.047 249 V CA 1.071 63.599 62.300 0.381 0.000 1.035 249 V CB -0.409 31.536 31.823 0.203 0.000 0.658 249 V HN 0.271 nan 8.190 nan 0.000 0.452 250 L N -0.349 120.889 121.223 0.025 0.000 2.083 250 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 250 L C 2.553 179.427 176.870 0.007 0.000 1.083 250 L CA 1.628 56.418 54.840 -0.082 0.000 0.752 250 L CB -0.576 41.356 42.059 -0.212 0.000 0.899 250 L HN 0.401 nan 8.230 nan 0.000 0.433 251 E N -0.028 120.182 120.200 0.016 0.000 2.204 251 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 251 E C 1.951 178.530 176.600 -0.035 0.000 0.990 251 E CA 1.061 57.457 56.400 -0.006 0.000 0.821 251 E CB 0.143 29.838 29.700 -0.009 0.000 0.750 251 E HN 0.492 nan 8.360 nan 0.000 0.477 252 K N -0.913 119.459 120.400 -0.046 0.000 2.335 252 K HA 0.054 4.374 4.320 -0.001 0.000 0.195 252 K C 0.396 176.753 176.600 -0.404 0.000 1.058 252 K CA 0.477 56.590 56.287 -0.291 0.000 0.988 252 K CB 0.592 32.825 32.500 -0.445 0.000 0.880 252 K HN 0.096 nan 8.250 nan 0.000 0.513 253 Y N 0.124 120.562 120.300 0.229 0.000 2.768 253 Y HA 0.088 4.637 4.550 -0.001 0.000 0.249 253 Y C 1.638 177.782 175.900 0.406 0.000 1.146 253 Y CA -0.549 57.746 58.100 0.324 0.000 1.171 253 Y CB 0.414 39.180 38.460 0.510 0.000 1.249 253 Y HN -0.009 nan 8.280 nan 0.000 0.567 254 S N -0.429 115.486 115.700 0.359 0.000 2.382 254 S HA -0.200 4.270 4.470 -0.001 0.000 0.228 254 S C 1.703 176.513 174.600 0.350 0.000 1.027 254 S CA 1.671 60.085 58.200 0.358 0.000 0.991 254 S CB -0.183 63.090 63.200 0.121 0.000 0.823 254 S HN 0.389 nan 8.310 nan 0.000 0.469 255 N N 2.004 120.829 118.700 0.208 0.000 2.120 255 N HA -0.047 4.693 4.740 -0.001 0.000 0.188 255 N C 1.646 177.222 175.510 0.110 0.000 1.024 255 N CA 1.464 54.591 53.050 0.128 0.000 0.852 255 N CB -0.414 38.116 38.487 0.072 0.000 1.003 255 N HN 0.665 nan 8.380 nan 0.000 0.424 256 K N -0.570 119.869 120.400 0.065 0.000 2.057 256 K HA -0.025 4.295 4.320 -0.001 0.000 0.206 256 K C 0.798 177.166 176.600 -0.387 0.000 1.050 256 K CA 1.191 57.329 56.287 -0.248 0.000 0.935 256 K CB 0.045 32.244 32.500 -0.501 0.000 0.715 256 K HN 0.079 nan 8.250 nan 0.000 0.439 257 F N -1.994 118.045 119.950 0.147 0.000 2.740 257 F HA 0.239 4.766 4.527 -0.001 0.000 0.304 257 F C 0.604 176.262 175.800 -0.237 0.000 1.098 257 F CA -0.403 57.522 58.000 -0.126 0.000 1.258 257 F CB 0.620 39.349 39.000 -0.452 0.000 1.061 257 F HN -0.140 nan 8.300 nan 0.000 0.598 258 F N -0.179 119.954 119.950 0.305 0.000 2.735 258 F HA 0.318 4.845 4.527 -0.001 0.000 0.304 258 F C 1.393 177.255 175.800 0.102 0.000 1.119 258 F CA -0.222 57.904 58.000 0.210 0.000 1.280 258 F CB -0.043 39.061 39.000 0.172 0.000 0.994 258 F HN -0.249 nan 8.300 nan 0.000 0.520 259 R N -0.585 120.009 120.500 0.158 0.000 2.310 259 R HA 0.135 4.475 4.340 -0.001 0.000 0.202 259 R C -0.079 175.904 176.300 -0.528 0.000 0.933 259 R CA 0.662 56.629 56.100 -0.221 0.000 1.054 259 R CB -0.049 29.990 30.300 -0.435 0.000 0.985 259 R HN 0.221 nan 8.270 nan 0.000 0.489 260 F N -0.313 119.698 119.950 0.101 0.000 2.835 260 F HA 0.226 4.753 4.527 -0.001 0.000 0.342 260 F C -0.050 175.807 175.800 0.094 0.000 1.202 260 F CA -0.709 57.339 58.000 0.081 0.000 1.240 260 F CB 0.788 39.826 39.000 0.065 0.000 1.005 260 F HN -0.317 nan 8.300 nan 0.000 0.507 261 V N 1.721 121.760 119.914 0.208 0.000 2.637 261 V HA 0.008 4.127 4.120 -0.001 0.000 0.296 261 V C 0.472 176.636 176.094 0.118 0.000 1.046 261 V CA 0.593 63.004 62.300 0.184 0.000 1.066 261 V CB 0.969 32.908 31.823 0.194 0.000 0.968 261 V HN 0.288 nan 8.190 nan 0.000 0.483 262 D N 1.820 122.284 120.400 0.108 0.000 2.470 262 D HA 0.142 4.782 4.640 -0.001 0.000 0.238 262 D C -0.288 175.827 176.300 -0.308 0.000 1.054 262 D CA 0.823 54.777 54.000 -0.077 0.000 0.896 262 D CB 0.572 41.351 40.800 -0.036 0.000 1.118 262 D HN 0.559 nan 8.370 nan 0.000 0.497 263 Y N 0.724 121.005 120.300 -0.032 0.000 2.462 263 Y HA 0.307 4.857 4.550 -0.001 0.000 0.346 263 Y C 0.022 175.915 175.900 -0.012 0.000 0.976 263 Y CA -1.121 56.955 58.100 -0.041 0.000 1.044 263 Y CB 1.985 40.406 38.460 -0.065 0.000 1.230 263 Y HN -0.332 nan 8.280 nan 0.000 0.455 264 K N 1.058 121.538 120.400 0.134 0.000 2.371 264 K HA 0.874 5.193 4.320 -0.001 0.000 0.251 264 K C -1.992 174.615 176.600 0.010 0.000 0.934 264 K CA -0.900 55.423 56.287 0.059 0.000 0.798 264 K CB 2.227 34.743 32.500 0.026 0.000 1.204 264 K HN 0.385 nan 8.250 nan 0.000 0.427 265 V N 3.557 123.420 119.914 -0.085 0.000 2.448 265 V HA 0.296 4.416 4.120 -0.001 0.000 0.295 265 V C -0.935 175.028 176.094 -0.217 0.000 1.025 265 V CA -0.965 61.209 62.300 -0.210 0.000 0.859 265 V CB 1.282 32.791 31.823 -0.524 0.000 0.988 265 V HN 0.629 nan 8.190 nan 0.000 0.431 266 L N 4.378 125.505 121.223 -0.161 0.000 2.270 266 L HA 0.451 4.790 4.340 -0.001 0.000 0.286 266 L C 0.066 176.844 176.870 -0.153 0.000 1.059 266 L CA 0.180 54.929 54.840 -0.151 0.000 0.839 266 L CB 0.625 42.623 42.059 -0.102 0.000 1.221 266 L HN 0.564 nan 8.230 nan 0.000 0.431 267 D N 3.201 123.472 120.400 -0.214 0.000 2.304 267 D HA 0.147 4.786 4.640 -0.001 0.000 0.247 267 D C 0.206 176.458 176.300 -0.081 0.000 1.089 267 D CA 0.096 54.015 54.000 -0.136 0.000 0.910 267 D CB 0.864 41.580 40.800 -0.140 0.000 1.199 267 D HN 0.389 nan 8.370 nan 0.000 0.426 268 E N 1.458 121.650 120.200 -0.013 0.000 2.297 268 E HA -0.249 4.100 4.350 -0.001 0.000 0.228 268 E C 0.766 177.330 176.600 -0.060 0.000 1.213 268 E CA 0.728 57.099 56.400 -0.048 0.000 0.712 268 E CB -1.868 27.762 29.700 -0.118 0.000 1.202 268 E HN 0.525 nan 8.360 nan 0.000 0.376 269 A N 1.226 124.029 122.820 -0.030 0.000 1.917 269 A HA -0.282 4.038 4.320 -0.001 0.000 0.219 269 A C 1.947 179.511 177.584 -0.035 0.000 1.182 269 A CA 2.088 54.095 52.037 -0.050 0.000 0.633 269 A CB -0.246 18.721 19.000 -0.053 0.000 0.819 269 A HN 0.522 nan 8.150 nan 0.000 0.448 270 D N -0.382 120.013 120.400 -0.008 0.000 2.144 270 D HA -0.222 4.418 4.640 -0.001 0.000 0.199 270 D C 1.947 178.263 176.300 0.027 0.000 0.984 270 D CA 1.568 55.577 54.000 0.016 0.000 0.834 270 D CB -0.542 40.286 40.800 0.047 0.000 0.955 270 D HN 0.368 nan 8.370 nan 0.000 0.465 271 R N 0.814 121.320 120.500 0.010 0.000 2.081 271 R HA 0.033 4.373 4.340 -0.001 0.000 0.235 271 R C 2.465 178.826 176.300 0.101 0.000 1.131 271 R CA 0.922 57.052 56.100 0.049 0.000 0.960 271 R CB -0.865 29.433 30.300 -0.003 0.000 0.856 271 R HN 0.257 nan 8.270 nan 0.000 0.436 272 L N 0.156 121.354 121.223 -0.043 0.000 2.456 272 L HA -0.025 4.315 4.340 -0.001 0.000 0.224 272 L C 1.241 178.146 176.870 0.060 0.000 1.148 272 L CA 0.584 55.364 54.840 -0.100 0.000 0.825 272 L CB -0.092 41.832 42.059 -0.226 0.000 0.937 272 L HN 0.216 nan 8.230 nan 0.000 0.450 273 L N -1.325 119.933 121.223 0.059 0.000 2.728 273 L HA 0.180 4.519 4.340 -0.001 0.000 0.238 273 L C 0.715 177.626 176.870 0.068 0.000 1.143 273 L CA -0.209 54.664 54.840 0.055 0.000 0.937 273 L CB 0.176 42.245 42.059 0.018 0.000 1.225 273 L HN 0.159 nan 8.230 nan 0.000 0.507 274 E N 0.561 120.822 120.200 0.101 0.000 2.369 274 E HA 0.209 4.559 4.350 -0.001 0.000 0.255 274 E C 0.007 176.640 176.600 0.054 0.000 1.172 274 E CA -0.723 55.720 56.400 0.072 0.000 0.932 274 E CB 1.245 30.992 29.700 0.077 0.000 1.040 274 E HN -0.049 nan 8.360 nan 0.000 0.454 275 I N 1.459 122.032 120.570 0.005 0.000 2.710 275 I HA -0.049 4.121 4.170 -0.001 0.000 0.286 275 I C 1.505 177.574 176.117 -0.079 0.000 1.181 275 I CA 1.338 62.622 61.300 -0.026 0.000 1.430 275 I CB -0.239 37.738 38.000 -0.039 0.000 1.367 275 I HN 0.945 nan 8.210 nan 0.000 0.577 276 G N 5.168 113.910 108.800 -0.096 0.000 2.234 276 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.235 276 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.235 276 G C 0.542 175.261 174.900 -0.301 0.000 0.997 276 G CA 0.018 44.990 45.100 -0.214 0.000 0.623 276 G HN 0.489 nan 8.290 nan 0.000 0.514 277 F N -0.153 119.788 119.950 -0.014 0.000 2.667 277 F HA 0.418 4.945 4.527 -0.001 0.000 0.288 277 F C 2.322 178.112 175.800 -0.017 0.000 1.086 277 F CA 0.692 58.683 58.000 -0.015 0.000 1.297 277 F CB -0.381 38.609 39.000 -0.017 0.000 1.059 277 F HN 0.150 nan 8.300 nan 0.000 0.624 278 R N 0.881 121.476 120.500 0.158 0.000 2.083 278 R HA -0.178 4.162 4.340 -0.001 0.000 0.237 278 R C 1.545 177.879 176.300 0.057 0.000 1.137 278 R CA 2.259 58.409 56.100 0.084 0.000 0.951 278 R CB -0.337 29.992 30.300 0.049 0.000 0.851 278 R HN 0.099 nan 8.270 nan 0.000 0.434 279 D N 0.417 120.844 120.400 0.045 0.000 2.144 279 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 279 D C 1.462 177.784 176.300 0.036 0.000 0.984 279 D CA 1.205 55.221 54.000 0.027 0.000 0.834 279 D CB -0.348 40.459 40.800 0.011 0.000 0.955 279 D HN 0.274 nan 8.370 nan 0.000 0.465 280 D N 0.123 120.563 120.400 0.067 0.000 2.117 280 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 280 D C 2.165 178.493 176.300 0.048 0.000 0.987 280 D CA 0.272 54.316 54.000 0.073 0.000 0.829 280 D CB -0.141 40.745 40.800 0.143 0.000 0.961 280 D HN 0.137 nan 8.370 nan 0.000 0.460 281 L N 1.052 122.306 121.223 0.051 0.000 2.141 281 L HA -0.093 4.247 4.340 -0.001 0.000 0.209 281 L C 2.119 178.990 176.870 0.002 0.000 1.094 281 L CA 1.376 56.223 54.840 0.012 0.000 0.763 281 L CB -0.809 41.251 42.059 0.002 0.000 0.908 281 L HN 0.135 nan 8.230 nan 0.000 0.437 282 E N -0.957 119.248 120.200 0.009 0.000 2.106 282 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 282 E C 1.980 178.578 176.600 -0.004 0.000 0.984 282 E CA 1.498 57.898 56.400 0.000 0.000 0.806 282 E CB 0.067 29.769 29.700 0.003 0.000 0.750 282 E HN 0.443 nan 8.360 nan 0.000 0.458 283 T N 1.404 115.957 114.554 -0.001 0.000 2.708 283 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 283 T C 1.997 176.686 174.700 -0.019 0.000 1.037 283 T CA 0.874 62.970 62.100 -0.007 0.000 1.146 283 T CB -0.173 68.694 68.868 -0.002 0.000 0.865 283 T HN 0.087 nan 8.240 nan 0.000 0.435 284 I N 0.914 121.471 120.570 -0.021 0.000 2.163 284 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 284 I C 2.802 178.896 176.117 -0.038 0.000 1.085 284 I CA 1.110 62.385 61.300 -0.042 0.000 1.347 284 I CB -0.390 37.584 38.000 -0.043 0.000 1.044 284 I HN 0.224 nan 8.210 nan 0.000 0.408 285 S N 0.573 116.258 115.700 -0.025 0.000 2.368 285 S HA -0.139 4.331 4.470 -0.001 0.000 0.225 285 S C 2.149 176.738 174.600 -0.018 0.000 1.030 285 S CA 1.607 59.796 58.200 -0.019 0.000 0.999 285 S CB -0.705 62.485 63.200 -0.017 0.000 0.844 285 S HN 0.566 nan 8.310 nan 0.000 0.459 286 G N 1.357 110.147 108.800 -0.017 0.000 2.418 286 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.217 286 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.217 286 G C 1.406 176.296 174.900 -0.018 0.000 1.158 286 G CA 0.972 46.063 45.100 -0.016 0.000 0.771 286 G HN 0.572 nan 8.290 nan 0.000 0.545 287 I N 0.290 120.846 120.570 -0.024 0.000 2.202 287 I HA -0.111 4.058 4.170 -0.001 0.000 0.242 287 I C 2.730 178.837 176.117 -0.017 0.000 1.091 287 I CA 0.661 61.946 61.300 -0.026 0.000 1.368 287 I CB -0.225 37.748 38.000 -0.045 0.000 1.058 287 I HN 0.120 nan 8.210 nan 0.000 0.410 288 L N 0.424 121.637 121.223 -0.017 0.000 2.042 288 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 288 L C 2.317 179.192 176.870 0.007 0.000 1.076 288 L CA 1.310 56.157 54.840 0.013 0.000 0.749 288 L CB -0.801 41.272 42.059 0.023 0.000 0.893 288 L HN 0.330 nan 8.230 nan 0.000 0.432 289 N N -0.085 118.611 118.700 -0.007 0.000 2.142 289 N HA -0.214 4.526 4.740 -0.001 0.000 0.186 289 N C 1.769 177.267 175.510 -0.019 0.000 1.023 289 N CA 1.216 54.258 53.050 -0.014 0.000 0.852 289 N CB -0.170 38.307 38.487 -0.015 0.000 0.998 289 N HN 0.381 nan 8.380 nan 0.000 0.424 290 E N 0.687 120.877 120.200 -0.017 0.000 2.077 290 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 290 E C 0.963 177.549 176.600 -0.024 0.000 0.989 290 E CA 0.962 57.351 56.400 -0.019 0.000 0.800 290 E CB 0.228 29.919 29.700 -0.015 0.000 0.746 290 E HN 0.105 nan 8.360 nan 0.000 0.452 291 K N 0.946 121.334 120.400 -0.019 0.000 2.418 291 K HA 0.018 4.338 4.320 -0.001 0.000 0.195 291 K C 0.735 177.289 176.600 -0.077 0.000 1.035 291 K CA -0.078 56.192 56.287 -0.027 0.000 1.003 291 K CB -0.384 32.125 32.500 0.016 0.000 0.793 291 K HN 0.145 nan 8.250 nan 0.000 0.494 292 N N 1.958 120.616 118.700 -0.071 0.000 2.454 292 N HA -0.070 4.670 4.740 -0.001 0.000 0.260 292 N C 0.892 176.300 175.510 -0.170 0.000 1.218 292 N CA 0.258 53.237 53.050 -0.119 0.000 0.904 292 N CB 0.924 39.373 38.487 -0.063 0.000 1.065 292 N HN 0.078 nan 8.380 nan 0.000 0.462 293 S N 3.602 119.113 115.700 -0.315 0.000 2.453 293 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 293 S C 1.316 175.848 174.600 -0.113 0.000 1.005 293 S CA 0.690 58.719 58.200 -0.285 0.000 0.949 293 S CB 0.229 63.096 63.200 -0.555 0.000 0.774 293 S HN 0.599 nan 8.310 nan 0.000 0.510 294 K N 1.080 121.436 120.400 -0.073 0.000 2.108 294 K HA 0.198 4.517 4.320 -0.001 0.000 0.204 294 K C 0.567 177.155 176.600 -0.021 0.000 1.036 294 K CA 0.982 57.259 56.287 -0.017 0.000 0.965 294 K CB 0.136 32.644 32.500 0.013 0.000 0.804 294 K HN 0.538 nan 8.250 nan 0.000 0.454 295 S N -1.932 113.750 115.700 -0.029 0.000 2.595 295 S HA 0.448 4.918 4.470 -0.001 0.000 0.270 295 S C 0.126 174.709 174.600 -0.028 0.000 1.145 295 S CA -0.452 57.733 58.200 -0.025 0.000 0.825 295 S CB 1.386 64.576 63.200 -0.017 0.000 1.107 295 S HN 0.104 nan 8.310 nan 0.000 0.461 296 A N 0.619 123.425 122.820 -0.024 0.000 2.121 296 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 296 A C 1.307 178.877 177.584 -0.022 0.000 1.154 296 A CA 1.750 53.774 52.037 -0.022 0.000 0.679 296 A CB -0.861 18.128 19.000 -0.018 0.000 0.795 296 A HN 0.930 nan 8.150 nan 0.000 0.458 297 D N -1.666 118.720 120.400 -0.023 0.000 2.440 297 D HA 0.017 4.657 4.640 -0.001 0.000 0.216 297 D C 0.870 177.148 176.300 -0.036 0.000 1.150 297 D CA 0.145 54.130 54.000 -0.026 0.000 0.832 297 D CB -0.873 39.915 40.800 -0.020 0.000 0.992 297 D HN 0.307 nan 8.370 nan 0.000 0.502 298 N N 0.791 119.468 118.700 -0.038 0.000 2.084 298 N HA -0.087 4.653 4.740 -0.001 0.000 0.190 298 N C 0.405 175.864 175.510 -0.086 0.000 1.030 298 N CA 0.729 53.749 53.050 -0.051 0.000 0.849 298 N CB -0.131 38.336 38.487 -0.034 0.000 1.012 298 N HN 0.198 nan 8.380 nan 0.000 0.423 299 I N 1.560 122.086 120.570 -0.074 0.000 2.668 299 I HA -0.051 4.118 4.170 -0.001 0.000 0.285 299 I C 0.279 176.321 176.117 -0.124 0.000 1.168 299 I CA 0.251 61.491 61.300 -0.100 0.000 1.424 299 I CB 0.558 38.532 38.000 -0.043 0.000 1.377 299 I HN 0.173 nan 8.210 nan 0.000 0.560 300 K N 4.706 124.970 120.400 -0.227 0.000 2.143 300 K HA 0.432 4.752 4.320 -0.001 0.000 0.272 300 K C -0.511 176.067 176.600 -0.038 0.000 1.001 300 K CA -0.481 55.707 56.287 -0.165 0.000 0.915 300 K CB 1.306 33.617 32.500 -0.315 0.000 1.047 300 K HN 0.491 nan 8.250 nan 0.000 0.458 301 T N 3.292 117.853 114.554 0.012 0.000 2.807 301 T HA 0.427 4.777 4.350 -0.001 0.000 0.279 301 T C -0.508 174.216 174.700 0.039 0.000 0.993 301 T CA -0.742 61.373 62.100 0.025 0.000 0.970 301 T CB 0.575 69.436 68.868 -0.012 0.000 0.950 301 T HN 0.282 nan 8.240 nan 0.000 0.441 302 L N 4.078 125.337 121.223 0.061 0.000 2.325 302 L HA 0.594 4.934 4.340 -0.001 0.000 0.281 302 L C -0.672 176.226 176.870 0.047 0.000 1.004 302 L CA -0.921 53.969 54.840 0.083 0.000 0.823 302 L CB 1.294 43.497 42.059 0.240 0.000 1.236 302 L HN 0.366 nan 8.230 nan 0.000 0.415 303 L N 3.621 124.802 121.223 -0.070 0.000 2.313 303 L HA 0.562 4.902 4.340 -0.001 0.000 0.283 303 L C -1.021 175.742 176.870 -0.179 0.000 1.013 303 L CA -0.251 54.534 54.840 -0.092 0.000 0.816 303 L CB 1.496 43.451 42.059 -0.174 0.000 1.236 303 L HN 0.424 nan 8.230 nan 0.000 0.419 304 F N 1.506 121.385 119.950 -0.118 0.000 2.529 304 F HA 0.622 5.149 4.527 -0.001 0.000 0.320 304 F C 0.250 176.041 175.800 -0.016 0.000 1.118 304 F CA -0.353 57.623 58.000 -0.041 0.000 0.915 304 F CB 2.308 41.340 39.000 0.053 0.000 1.161 304 F HN 0.429 nan 8.300 nan 0.000 0.445 305 S N 1.070 116.852 115.700 0.135 0.000 2.567 305 S HA 0.633 5.103 4.470 -0.001 0.000 0.270 305 S C 0.083 174.779 174.600 0.160 0.000 1.152 305 S CA 0.058 58.358 58.200 0.168 0.000 0.835 305 S CB 1.304 64.578 63.200 0.123 0.000 1.115 305 S HN 0.750 nan 8.310 nan 0.000 0.459 306 A N 1.220 124.169 122.820 0.216 0.000 2.119 306 A HA 0.260 4.580 4.320 -0.001 0.000 0.216 306 A C 0.937 178.559 177.584 0.062 0.000 1.152 306 A CA 1.417 53.505 52.037 0.085 0.000 0.708 306 A CB -0.547 18.416 19.000 -0.061 0.000 0.805 306 A HN 1.239 nan 8.150 nan 0.000 0.460 307 T N -0.461 114.187 114.554 0.156 0.000 3.060 307 T HA 0.599 4.948 4.350 -0.001 0.000 0.367 307 T C -0.733 174.042 174.700 0.125 0.000 1.229 307 T CA -0.520 61.665 62.100 0.142 0.000 1.104 307 T CB 0.124 69.120 68.868 0.212 0.000 1.083 307 T HN 0.778 nan 8.240 nan 0.000 0.524 308 L N -0.345 120.942 121.223 0.107 0.000 2.838 308 L HA 1.048 5.387 4.340 -0.001 0.000 0.266 308 L C -1.588 175.393 176.870 0.185 0.000 1.040 308 L CA -0.956 53.943 54.840 0.097 0.000 0.906 308 L CB 1.293 43.359 42.059 0.011 0.000 1.501 308 L HN 0.549 nan 8.230 nan 0.000 0.407 309 D N -2.356 118.172 120.400 0.213 0.000 3.103 309 D HA 0.293 4.933 4.640 -0.001 0.000 0.337 309 D C -0.210 176.321 176.300 0.385 0.000 1.356 309 D CA -0.195 54.003 54.000 0.330 0.000 0.951 309 D CB -0.035 40.866 40.800 0.168 0.000 1.438 309 D HN 0.464 nan 8.370 nan 0.000 0.562 310 D N -0.558 120.024 120.400 0.303 0.000 2.264 310 D HA -0.046 4.594 4.640 -0.001 0.000 0.208 310 D C 1.373 177.753 176.300 0.135 0.000 0.966 310 D CA 0.827 54.973 54.000 0.243 0.000 0.864 310 D CB 0.080 40.998 40.800 0.196 0.000 0.933 310 D HN 0.351 nan 8.370 nan 0.000 0.499 311 K N 0.558 121.020 120.400 0.104 0.000 2.211 311 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 311 K C 2.191 178.817 176.600 0.044 0.000 1.050 311 K CA 0.712 57.036 56.287 0.062 0.000 0.945 311 K CB 0.051 32.581 32.500 0.051 0.000 0.732 311 K HN 0.172 nan 8.250 nan 0.000 0.451 312 V N -0.748 119.192 119.914 0.043 0.000 2.515 312 V HA -0.224 3.895 4.120 -0.001 0.000 0.250 312 V C 2.262 178.349 176.094 -0.013 0.000 1.058 312 V CA 1.423 63.727 62.300 0.005 0.000 1.064 312 V CB -0.640 31.168 31.823 -0.025 0.000 0.675 312 V HN 0.263 nan 8.190 nan 0.000 0.461 313 Q N 0.756 120.553 119.800 -0.005 0.000 2.135 313 Q HA -0.293 4.046 4.340 -0.001 0.000 0.204 313 Q C 2.426 178.425 176.000 -0.003 0.000 0.981 313 Q CA 2.426 58.220 55.803 -0.015 0.000 0.856 313 Q CB -0.135 28.606 28.738 0.005 0.000 0.902 313 Q HN 0.785 nan 8.270 nan 0.000 0.425 314 K N 0.141 120.548 120.400 0.011 0.000 2.026 314 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 314 K C 2.139 178.742 176.600 0.004 0.000 1.048 314 K CA 1.168 57.461 56.287 0.010 0.000 0.929 314 K CB -0.124 32.386 32.500 0.016 0.000 0.713 314 K HN 0.232 nan 8.250 nan 0.000 0.439 315 L N 0.212 121.437 121.223 0.004 0.000 2.131 315 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 315 L C 2.178 179.046 176.870 -0.004 0.000 1.092 315 L CA 1.080 55.922 54.840 0.003 0.000 0.759 315 L CB -0.292 41.771 42.059 0.007 0.000 0.903 315 L HN 0.268 nan 8.230 nan 0.000 0.435 316 A N -0.843 121.969 122.820 -0.012 0.000 2.275 316 A HA -0.049 4.271 4.320 -0.001 0.000 0.212 316 A C 1.760 179.334 177.584 -0.018 0.000 1.201 316 A CA 0.374 52.399 52.037 -0.021 0.000 0.843 316 A CB -0.478 18.499 19.000 -0.038 0.000 0.873 316 A HN 0.380 nan 8.150 nan 0.000 0.492 317 N N 1.814 120.507 118.700 -0.011 0.000 2.094 317 N HA -0.196 4.544 4.740 -0.001 0.000 0.191 317 N C 1.176 176.680 175.510 -0.009 0.000 1.023 317 N CA 2.059 55.104 53.050 -0.009 0.000 0.857 317 N CB -0.280 38.205 38.487 -0.004 0.000 1.013 317 N HN 0.445 nan 8.380 nan 0.000 0.426 318 N N 0.104 118.799 118.700 -0.008 0.000 2.512 318 N HA -0.042 4.698 4.740 -0.001 0.000 0.183 318 N C 1.372 176.876 175.510 -0.011 0.000 1.073 318 N CA 0.864 53.909 53.050 -0.008 0.000 0.911 318 N CB 0.014 38.498 38.487 -0.006 0.000 0.964 318 N HN 0.692 nan 8.380 nan 0.000 0.447 319 I N -3.965 116.597 120.570 -0.014 0.000 4.082 319 I HA 0.279 4.448 4.170 -0.001 0.000 0.337 319 I C -0.186 175.919 176.117 -0.021 0.000 1.352 319 I CA -0.076 61.214 61.300 -0.017 0.000 1.097 319 I CB 0.230 38.218 38.000 -0.019 0.000 1.048 319 I HN -0.227 nan 8.210 nan 0.000 0.393 320 M N 2.344 121.932 119.600 -0.021 0.000 2.113 320 M HA 0.329 4.809 4.480 -0.001 0.000 0.352 320 M C 0.065 176.355 176.300 -0.016 0.000 1.170 320 M CA 0.061 55.348 55.300 -0.022 0.000 1.053 320 M CB 0.723 33.308 32.600 -0.026 0.000 1.601 320 M HN 0.119 nan 8.290 nan 0.000 0.459 321 N N 1.333 120.023 118.700 -0.017 0.000 2.368 321 N HA 0.024 4.764 4.740 -0.001 0.000 0.176 321 N C 0.125 175.629 175.510 -0.011 0.000 1.021 321 N CA 0.721 53.761 53.050 -0.016 0.000 0.888 321 N CB 0.428 38.901 38.487 -0.024 0.000 0.995 321 N HN 0.430 nan 8.380 nan 0.000 0.437 322 K N 1.010 121.407 120.400 -0.005 0.000 2.098 322 K HA 0.278 4.597 4.320 -0.001 0.000 0.257 322 K C 1.240 177.847 176.600 0.013 0.000 0.999 322 K CA -0.128 56.163 56.287 0.006 0.000 0.924 322 K CB 0.531 33.047 32.500 0.027 0.000 1.028 322 K HN 0.028 nan 8.250 nan 0.000 0.466 323 K N 1.440 121.850 120.400 0.016 0.000 2.296 323 K HA -0.040 4.280 4.320 -0.001 0.000 0.200 323 K C 0.516 177.133 176.600 0.028 0.000 1.048 323 K CA 1.287 57.584 56.287 0.017 0.000 0.966 323 K CB -0.208 32.300 32.500 0.013 0.000 0.754 323 K HN 0.662 nan 8.250 nan 0.000 0.466 324 E N -1.134 119.095 120.200 0.048 0.000 2.222 324 E HA 0.416 4.765 4.350 -0.001 0.000 0.267 324 E C -1.642 174.992 176.600 0.056 0.000 0.884 324 E CA -0.982 55.455 56.400 0.062 0.000 0.764 324 E CB 1.987 31.748 29.700 0.101 0.000 1.169 324 E HN 0.282 nan 8.360 nan 0.000 0.413 325 C N 4.264 123.570 119.300 0.010 0.000 2.340 325 C HA 0.464 4.923 4.460 -0.001 0.000 0.323 325 C C -0.958 173.985 174.990 -0.079 0.000 1.260 325 C CA -0.625 58.365 59.018 -0.047 0.000 1.464 325 C CB -0.238 27.469 27.740 -0.055 0.000 2.156 325 C HN 0.631 nan 8.230 nan 0.000 0.476 326 L N 6.246 127.366 121.223 -0.171 0.000 2.260 326 L HA 0.445 4.785 4.340 -0.001 0.000 0.289 326 L C -0.405 176.394 176.870 -0.118 0.000 1.057 326 L CA 0.105 54.850 54.840 -0.158 0.000 0.811 326 L CB 0.474 42.349 42.059 -0.306 0.000 1.184 326 L HN 0.721 nan 8.230 nan 0.000 0.429 327 F N 6.285 126.099 119.950 -0.226 0.000 2.335 327 F HA 0.422 4.948 4.527 -0.001 0.000 0.365 327 F C -0.587 175.114 175.800 -0.165 0.000 1.122 327 F CA -0.892 56.964 58.000 -0.240 0.000 1.151 327 F CB 0.435 39.205 39.000 -0.383 0.000 1.282 327 F HN 0.274 nan 8.300 nan 0.000 0.513 328 L N 5.884 127.218 121.223 0.185 0.000 2.255 328 L HA 0.326 4.665 4.340 -0.001 0.000 0.289 328 L C -0.714 176.278 176.870 0.204 0.000 1.046 328 L CA -0.430 54.486 54.840 0.127 0.000 0.816 328 L CB 0.773 42.827 42.059 -0.008 0.000 1.197 328 L HN 0.482 nan 8.230 nan 0.000 0.427 329 D N 1.337 121.858 120.400 0.203 0.000 2.391 329 D HA 0.234 4.874 4.640 -0.001 0.000 0.245 329 D C 0.719 177.066 176.300 0.079 0.000 1.069 329 D CA -0.320 53.791 54.000 0.185 0.000 0.831 329 D CB 2.014 42.872 40.800 0.096 0.000 1.204 329 D HN 0.544 nan 8.370 nan 0.000 0.503 330 T N -0.187 114.406 114.554 0.065 0.000 3.105 330 T HA 0.291 4.641 4.350 -0.001 0.000 0.253 330 T C 0.347 175.054 174.700 0.012 0.000 1.047 330 T CA -0.201 61.918 62.100 0.032 0.000 0.944 330 T CB -0.044 68.841 68.868 0.029 0.000 1.016 330 T HN 0.076 nan 8.240 nan 0.000 0.544 331 V N 1.899 121.824 119.914 0.018 0.000 2.604 331 V HA 0.400 4.519 4.120 -0.001 0.000 0.305 331 V C -0.366 175.720 176.094 -0.014 0.000 1.043 331 V CA -1.277 61.021 62.300 -0.003 0.000 0.888 331 V CB 1.831 33.659 31.823 0.008 0.000 0.995 331 V HN 0.313 nan 8.190 nan 0.000 0.429 332 D N 2.874 123.258 120.400 -0.027 0.000 2.378 332 D HA 0.212 4.852 4.640 -0.001 0.000 0.238 332 D C 1.301 177.574 176.300 -0.045 0.000 1.180 332 D CA 0.607 54.585 54.000 -0.038 0.000 0.895 332 D CB 1.119 41.897 40.800 -0.036 0.000 1.192 332 D HN 0.668 nan 8.370 nan 0.000 0.438 333 K N 1.889 122.250 120.400 -0.064 0.000 2.032 333 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 333 K C 1.586 178.155 176.600 -0.051 0.000 1.048 333 K CA 1.885 58.127 56.287 -0.075 0.000 0.927 333 K CB -0.918 31.522 32.500 -0.100 0.000 0.712 333 K HN 0.619 nan 8.250 nan 0.000 0.441 334 N N -0.267 118.407 118.700 -0.044 0.000 2.236 334 N HA 0.047 4.787 4.740 -0.001 0.000 0.196 334 N C 0.028 175.522 175.510 -0.028 0.000 1.114 334 N CA -0.264 52.765 53.050 -0.034 0.000 0.859 334 N CB 0.601 39.067 38.487 -0.035 0.000 0.982 334 N HN 0.638 nan 8.380 nan 0.000 0.493 335 E N 2.952 123.135 120.200 -0.028 0.000 2.384 335 E HA 0.067 4.417 4.350 -0.001 0.000 0.266 335 E C -2.245 174.343 176.600 -0.020 0.000 1.012 335 E CA -1.836 54.549 56.400 -0.025 0.000 0.901 335 E CB 0.677 30.359 29.700 -0.030 0.000 0.967 335 E HN -0.002 nan 8.360 nan 0.000 0.435 336 P HA -0.013 nan 4.420 nan 0.000 0.268 336 P C -0.394 176.899 177.300 -0.011 0.000 1.205 336 P CA 0.351 63.446 63.100 -0.010 0.000 0.771 336 P CB 0.698 32.396 31.700 -0.003 0.000 0.858 337 E N 1.091 121.290 120.200 -0.002 0.000 2.274 337 E HA 0.013 4.363 4.350 -0.001 0.000 0.194 337 E C 0.807 177.396 176.600 -0.018 0.000 0.996 337 E CA 0.136 56.530 56.400 -0.009 0.000 0.840 337 E CB 0.050 29.751 29.700 0.001 0.000 0.772 337 E HN 0.567 nan 8.360 nan 0.000 0.491 338 A N 1.552 124.378 122.820 0.011 0.000 2.498 338 A HA -0.047 4.273 4.320 -0.001 0.000 0.239 338 A C -0.082 177.524 177.584 0.038 0.000 1.068 338 A CA -0.111 51.946 52.037 0.034 0.000 0.766 338 A CB 0.128 19.182 19.000 0.089 0.000 1.003 338 A HN 0.210 nan 8.150 nan 0.000 0.497 339 H N 2.099 121.159 119.070 -0.018 0.000 2.899 339 H HA 0.023 4.579 4.556 -0.001 0.000 0.303 339 H C 1.389 176.721 175.328 0.006 0.000 1.042 339 H CA 0.472 56.515 56.048 -0.008 0.000 1.479 339 H CB 0.874 30.628 29.762 -0.012 0.000 1.493 339 H HN 0.874 nan 8.280 nan 0.000 0.534 340 E N 5.102 125.362 120.200 0.099 0.000 2.265 340 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 340 E C 1.591 178.295 176.600 0.174 0.000 0.996 340 E CA 0.672 57.134 56.400 0.104 0.000 0.832 340 E CB -0.083 29.629 29.700 0.020 0.000 0.756 340 E HN 0.561 nan 8.360 nan 0.000 0.491 341 R N 0.579 121.280 120.500 0.336 0.000 2.189 341 R HA 0.137 4.476 4.340 -0.001 0.000 0.218 341 R C 0.734 177.086 176.300 0.086 0.000 1.074 341 R CA 0.065 56.268 56.100 0.173 0.000 0.991 341 R CB -0.048 30.326 30.300 0.124 0.000 0.883 341 R HN 0.141 nan 8.270 nan 0.000 0.457 342 I N 1.979 122.603 120.570 0.090 0.000 2.533 342 I HA -0.062 4.108 4.170 -0.001 0.000 0.284 342 I C -0.101 176.053 176.117 0.063 0.000 1.109 342 I CA -0.089 61.242 61.300 0.051 0.000 1.412 342 I CB 0.696 38.720 38.000 0.041 0.000 1.396 342 I HN -0.049 nan 8.210 nan 0.000 0.543 343 D N 7.591 128.026 120.400 0.058 0.000 2.402 343 D HA 0.092 4.732 4.640 -0.001 0.000 0.235 343 D C -0.322 176.013 176.300 0.058 0.000 1.226 343 D CA -0.098 53.937 54.000 0.058 0.000 0.918 343 D CB 0.388 41.223 40.800 0.058 0.000 1.043 343 D HN 0.404 nan 8.370 nan 0.000 0.506 344 Q N 1.608 121.446 119.800 0.063 0.000 2.259 344 Q HA 0.494 4.834 4.340 -0.001 0.000 0.249 344 Q C -0.187 175.842 176.000 0.048 0.000 0.914 344 Q CA -0.544 55.303 55.803 0.073 0.000 0.904 344 Q CB 1.492 30.305 28.738 0.124 0.000 1.213 344 Q HN 0.545 nan 8.270 nan 0.000 0.428 345 S N 0.019 115.731 115.700 0.020 0.000 2.618 345 S HA 0.736 5.205 4.470 -0.001 0.000 0.277 345 S C -1.305 173.258 174.600 -0.061 0.000 1.138 345 S CA -0.886 57.303 58.200 -0.019 0.000 0.844 345 S CB 1.902 65.079 63.200 -0.039 0.000 1.127 345 S HN 0.416 nan 8.310 nan 0.000 0.474 346 V N 1.082 120.953 119.914 -0.071 0.000 2.709 346 V HA 0.762 4.881 4.120 -0.001 0.000 0.308 346 V C -1.566 174.463 176.094 -0.110 0.000 1.062 346 V CA -0.550 61.693 62.300 -0.096 0.000 0.901 346 V CB 1.789 33.600 31.823 -0.019 0.000 1.003 346 V HN 0.951 nan 8.190 nan 0.000 0.425 347 V N 8.075 127.882 119.914 -0.178 0.000 2.378 347 V HA 0.527 4.647 4.120 -0.001 0.000 0.288 347 V C -0.176 175.949 176.094 0.052 0.000 1.016 347 V CA -0.358 61.905 62.300 -0.062 0.000 0.840 347 V CB 1.492 33.242 31.823 -0.123 0.000 0.994 347 V HN 0.731 nan 8.190 nan 0.000 0.431 348 I N 4.023 124.652 120.570 0.099 0.000 2.312 348 I HA 0.424 4.593 4.170 -0.001 0.000 0.290 348 I C 0.476 176.690 176.117 0.160 0.000 1.008 348 I CA 0.287 61.653 61.300 0.110 0.000 1.226 348 I CB 1.505 39.555 38.000 0.083 0.000 1.371 348 I HN 0.518 nan 8.210 nan 0.000 0.468 349 S N 4.311 120.111 115.700 0.166 0.000 2.722 349 S HA 0.289 4.759 4.470 -0.001 0.000 0.292 349 S C 0.961 175.635 174.600 0.123 0.000 1.135 349 S CA -0.751 57.568 58.200 0.199 0.000 1.003 349 S CB 1.732 65.076 63.200 0.240 0.000 1.067 349 S HN 0.543 nan 8.310 nan 0.000 0.546 350 E N 0.789 121.057 120.200 0.113 0.000 2.152 350 E HA 0.046 4.396 4.350 -0.001 0.000 0.192 350 E C -0.144 176.497 176.600 0.067 0.000 0.983 350 E CA 1.016 57.461 56.400 0.075 0.000 0.818 350 E CB 0.175 29.912 29.700 0.062 0.000 0.758 350 E HN 0.413 nan 8.360 nan 0.000 0.467 351 K N -0.409 120.044 120.400 0.088 0.000 2.426 351 K HA 0.193 4.512 4.320 -0.001 0.000 0.251 351 K C 0.315 176.962 176.600 0.079 0.000 0.941 351 K CA -0.546 55.791 56.287 0.083 0.000 0.808 351 K CB 1.680 34.239 32.500 0.099 0.000 1.265 351 K HN -0.180 nan 8.250 nan 0.000 0.432 352 F N 2.331 122.236 119.950 -0.075 0.000 2.091 352 F HA -0.279 4.247 4.527 -0.000 0.000 0.299 352 F C 1.911 177.661 175.800 -0.083 0.000 1.103 352 F CA 2.401 60.329 58.000 -0.119 0.000 1.228 352 F CB -0.042 38.812 39.000 -0.243 0.000 0.984 352 F HN 0.722 nan 8.300 nan 0.000 0.477 353 A N 0.328 123.176 122.820 0.046 0.000 1.972 353 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 353 A C 1.893 179.277 177.584 -0.332 0.000 1.169 353 A CA 1.812 53.797 52.037 -0.087 0.000 0.635 353 A CB -0.934 18.108 19.000 0.069 0.000 0.810 353 A HN 0.544 nan 8.150 nan 0.000 0.446 354 N N 0.474 119.119 118.700 -0.091 0.000 2.364 354 N HA -0.084 4.656 4.740 -0.001 0.000 0.183 354 N C 1.707 177.183 175.510 -0.057 0.000 1.022 354 N CA 1.354 54.466 53.050 0.103 0.000 0.883 354 N CB -0.441 38.238 38.487 0.319 0.000 0.965 354 N HN 0.439 nan 8.380 nan 0.000 0.438 355 S N 0.715 116.276 115.700 -0.232 0.000 2.419 355 S HA 0.007 4.476 4.470 -0.001 0.000 0.233 355 S C 1.947 176.283 174.600 -0.440 0.000 1.016 355 S CA 0.492 58.515 58.200 -0.296 0.000 0.974 355 S CB -0.116 62.894 63.200 -0.317 0.000 0.786 355 S HN 0.322 nan 8.310 nan 0.000 0.492 356 I N 0.585 120.874 120.570 -0.467 0.000 2.179 356 I HA -0.187 3.983 4.170 -0.001 0.000 0.242 356 I C 1.808 177.706 176.117 -0.365 0.000 1.088 356 I CA 1.303 62.346 61.300 -0.428 0.000 1.357 356 I CB -0.421 37.300 38.000 -0.466 0.000 1.051 356 I HN 0.225 nan 8.210 nan 0.000 0.409 357 F N 1.004 120.904 119.950 -0.084 0.000 2.186 357 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 357 F C 2.628 178.312 175.800 -0.193 0.000 1.090 357 F CA 0.866 58.852 58.000 -0.023 0.000 1.307 357 F CB -1.464 37.635 39.000 0.164 0.000 1.019 357 F HN -0.016 nan 8.300 nan 0.000 0.489 358 A N 0.338 122.885 122.820 -0.455 0.000 1.902 358 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 358 A C 2.474 179.669 177.584 -0.649 0.000 1.181 358 A CA 1.983 53.432 52.037 -0.979 0.000 0.623 358 A CB -1.305 17.039 19.000 -1.093 0.000 0.818 358 A HN 0.306 nan 8.150 nan 0.000 0.443 359 A N -0.706 121.543 122.820 -0.952 0.000 1.898 359 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 359 A C 2.229 179.687 177.584 -0.209 0.000 1.181 359 A CA 1.682 53.172 52.037 -0.912 0.000 0.620 359 A CB -0.890 17.586 19.000 -0.873 0.000 0.819 359 A HN 0.374 nan 8.150 nan 0.000 0.442 360 V N 0.314 120.186 119.914 -0.070 0.000 2.295 360 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 360 V C 2.427 178.669 176.094 0.246 0.000 1.049 360 V CA 2.299 64.716 62.300 0.195 0.000 1.024 360 V CB -0.787 31.131 31.823 0.159 0.000 0.648 360 V HN 0.627 nan 8.190 nan 0.000 0.447 361 E N -0.769 119.517 120.200 0.143 0.000 2.150 361 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 361 E C 2.107 178.785 176.600 0.130 0.000 0.985 361 E CA 1.411 57.906 56.400 0.159 0.000 0.814 361 E CB -0.207 29.608 29.700 0.192 0.000 0.752 361 E HN 0.784 nan 8.360 nan 0.000 0.466 362 H N 0.957 120.049 119.070 0.036 0.000 2.321 362 H HA -0.059 4.496 4.556 -0.000 0.000 0.300 362 H C 2.015 177.324 175.328 -0.032 0.000 1.087 362 H CA 1.690 57.774 56.048 0.060 0.000 1.319 362 H CB -0.071 29.813 29.762 0.204 0.000 1.379 362 H HN 0.031 nan 8.280 nan 0.000 0.501 363 I N 0.334 120.911 120.570 0.011 0.000 2.226 363 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 363 I C 2.611 178.479 176.117 -0.414 0.000 1.100 363 I CA 1.446 62.596 61.300 -0.251 0.000 1.374 363 I CB -0.300 37.462 38.000 -0.397 0.000 1.057 363 I HN 0.297 nan 8.210 nan 0.000 0.413 364 K N 1.332 121.669 120.400 -0.104 0.000 2.032 364 K HA -0.268 4.052 4.320 -0.001 0.000 0.209 364 K C 2.239 178.786 176.600 -0.089 0.000 1.048 364 K CA 1.701 58.031 56.287 0.072 0.000 0.927 364 K CB -0.047 32.601 32.500 0.247 0.000 0.712 364 K HN 0.120 nan 8.250 nan 0.000 0.441 365 K N -0.013 120.301 120.400 -0.143 0.000 2.057 365 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 365 K C 2.195 178.612 176.600 -0.304 0.000 1.050 365 K CA 1.302 57.479 56.287 -0.183 0.000 0.935 365 K CB 0.127 32.528 32.500 -0.165 0.000 0.715 365 K HN 0.117 nan 8.250 nan 0.000 0.439 366 Q N 0.574 120.068 119.800 -0.511 0.000 2.119 366 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 366 Q C 2.161 177.794 176.000 -0.613 0.000 0.972 366 Q CA 1.242 56.624 55.803 -0.701 0.000 0.847 366 Q CB -0.150 27.826 28.738 -1.269 0.000 0.903 366 Q HN 0.441 nan 8.270 nan 0.000 0.433 367 I N 0.674 120.935 120.570 -0.516 0.000 2.226 367 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 367 I C 2.574 178.597 176.117 -0.157 0.000 1.100 367 I CA 1.145 62.282 61.300 -0.272 0.000 1.374 367 I CB -0.235 37.664 38.000 -0.168 0.000 1.057 367 I HN 0.188 nan 8.210 nan 0.000 0.413 368 K N 1.165 121.482 120.400 -0.139 0.000 2.001 368 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 368 K C 1.968 178.510 176.600 -0.097 0.000 1.048 368 K CA 1.618 57.853 56.287 -0.086 0.000 0.932 368 K CB -0.021 32.441 32.500 -0.064 0.000 0.715 368 K HN 0.302 nan 8.250 nan 0.000 0.437 369 E N -0.077 120.043 120.200 -0.133 0.000 2.150 369 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 369 E C 1.773 178.304 176.600 -0.115 0.000 0.985 369 E CA 0.880 57.210 56.400 -0.117 0.000 0.814 369 E CB 0.130 29.751 29.700 -0.132 0.000 0.752 369 E HN 0.261 nan 8.360 nan 0.000 0.466 370 R N 0.709 121.119 120.500 -0.150 0.000 2.334 370 R HA 0.005 4.345 4.340 -0.001 0.000 0.216 370 R C -0.132 176.122 176.300 -0.078 0.000 0.905 370 R CA 0.182 56.206 56.100 -0.127 0.000 1.064 370 R CB 0.205 30.404 30.300 -0.169 0.000 1.046 370 R HN -0.003 nan 8.270 nan 0.000 0.508 371 D N 0.736 121.096 120.400 -0.066 0.000 2.689 371 D HA -0.199 4.441 4.640 -0.001 0.000 0.237 371 D C -0.515 175.776 176.300 -0.015 0.000 1.148 371 D CA 1.108 55.087 54.000 -0.035 0.000 0.656 371 D CB -1.260 39.525 40.800 -0.025 0.000 1.050 371 D HN 0.223 nan 8.370 nan 0.000 0.426 372 S N -1.749 113.942 115.700 -0.015 0.000 3.127 372 S HA -0.283 4.186 4.470 -0.001 0.000 0.281 372 S C 0.230 174.871 174.600 0.067 0.000 1.293 372 S CA 0.812 59.029 58.200 0.030 0.000 1.156 372 S CB -1.095 62.126 63.200 0.035 0.000 1.389 372 S HN 0.646 nan 8.310 nan 0.000 0.672 373 N N 1.346 120.072 118.700 0.043 0.000 3.124 373 N HA 0.352 5.092 4.740 -0.001 0.000 0.284 373 N C -0.892 174.688 175.510 0.117 0.000 1.209 373 N CA 0.206 53.297 53.050 0.068 0.000 1.149 373 N CB 0.039 38.536 38.487 0.017 0.000 1.434 373 N HN 0.509 nan 8.380 nan 0.000 0.529 374 Y N 0.635 120.958 120.300 0.037 0.000 2.332 374 Y HA 0.304 4.854 4.550 -0.000 0.000 0.325 374 Y C -0.886 175.133 175.900 0.199 0.000 1.054 374 Y CA -1.200 56.954 58.100 0.089 0.000 1.119 374 Y CB 1.099 39.545 38.460 -0.023 0.000 1.168 374 Y HN 0.025 nan 8.280 nan 0.000 0.439 375 K N 4.883 125.347 120.400 0.108 0.000 2.394 375 K HA 0.903 5.223 4.320 -0.001 0.000 0.260 375 K C -1.606 174.804 176.600 -0.316 0.000 0.967 375 K CA -0.489 55.691 56.287 -0.178 0.000 0.855 375 K CB 0.824 33.142 32.500 -0.303 0.000 1.101 375 K HN 0.722 nan 8.250 nan 0.000 0.433 376 A N 4.664 127.296 122.820 -0.313 0.000 2.539 376 A HA 0.694 5.014 4.320 -0.001 0.000 0.296 376 A C -1.264 176.264 177.584 -0.093 0.000 1.073 376 A CA -0.854 51.020 52.037 -0.272 0.000 0.700 376 A CB 0.989 19.650 19.000 -0.565 0.000 1.296 376 A HN 0.697 nan 8.150 nan 0.000 0.405 377 I N 1.594 122.122 120.570 -0.069 0.000 2.465 377 I HA 0.480 4.649 4.170 -0.001 0.000 0.291 377 I C -0.827 175.193 176.117 -0.162 0.000 1.014 377 I CA -0.411 60.770 61.300 -0.199 0.000 1.093 377 I CB 1.862 39.753 38.000 -0.181 0.000 1.267 377 I HN 0.637 nan 8.210 nan 0.000 0.431 378 I N 5.986 126.414 120.570 -0.237 0.000 2.418 378 I HA 0.455 4.624 4.170 -0.001 0.000 0.287 378 I C -1.254 174.767 176.117 -0.161 0.000 1.008 378 I CA -0.322 60.929 61.300 -0.081 0.000 1.104 378 I CB 0.989 38.986 38.000 -0.005 0.000 1.264 378 I HN 0.310 nan 8.210 nan 0.000 0.438 379 F N 6.374 126.387 119.950 0.105 0.000 2.397 379 F HA 0.772 5.299 4.527 -0.001 0.000 0.331 379 F C 0.560 176.457 175.800 0.162 0.000 1.090 379 F CA -0.179 57.893 58.000 0.119 0.000 1.065 379 F CB 1.761 40.828 39.000 0.112 0.000 1.184 379 F HN 0.482 nan 8.300 nan 0.000 0.499 380 A N 3.310 126.356 122.820 0.375 0.000 2.527 380 A HA 0.710 5.030 4.320 -0.001 0.000 0.293 380 A C -2.357 175.420 177.584 0.320 0.000 1.117 380 A CA -1.465 50.810 52.037 0.397 0.000 0.723 380 A CB 1.379 20.687 19.000 0.513 0.000 1.313 380 A HN 0.475 nan 8.150 nan 0.000 0.411 381 P HA 0.054 nan 4.420 nan 0.000 0.220 381 P C 0.575 177.952 177.300 0.128 0.000 1.152 381 P CA 1.760 64.948 63.100 0.146 0.000 0.812 381 P CB 0.127 31.877 31.700 0.083 0.000 0.792 382 T N -5.407 109.259 114.554 0.187 0.000 2.901 382 T HA 0.366 4.716 4.350 -0.001 0.000 0.293 382 T C 0.958 175.723 174.700 0.109 0.000 1.084 382 T CA -0.762 61.413 62.100 0.126 0.000 1.008 382 T CB 1.286 70.223 68.868 0.115 0.000 1.170 382 T HN -0.313 nan 8.240 nan 0.000 0.509 383 V N 1.569 121.479 119.914 -0.007 0.000 2.255 383 V HA -0.150 3.969 4.120 -0.001 0.000 0.247 383 V C 2.782 178.779 176.094 -0.162 0.000 1.051 383 V CA 1.914 64.094 62.300 -0.201 0.000 1.018 383 V CB -0.803 30.856 31.823 -0.274 0.000 0.641 383 V HN 0.918 nan 8.190 nan 0.000 0.445 384 K N -0.994 119.389 120.400 -0.028 0.000 2.097 384 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 384 K C 2.084 178.769 176.600 0.143 0.000 1.049 384 K CA 1.796 58.104 56.287 0.035 0.000 0.933 384 K CB -0.315 32.216 32.500 0.052 0.000 0.717 384 K HN 0.433 nan 8.250 nan 0.000 0.442 385 F N 1.892 121.886 119.950 0.074 0.000 2.206 385 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 385 F C 2.144 178.065 175.800 0.202 0.000 1.090 385 F CA 1.337 59.443 58.000 0.177 0.000 1.323 385 F CB -0.326 38.789 39.000 0.192 0.000 1.028 385 F HN -0.082 nan 8.300 nan 0.000 0.492 386 T N -1.096 113.560 114.554 0.171 0.000 2.684 386 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 386 T C 2.272 176.990 174.700 0.029 0.000 1.036 386 T CA 1.731 63.882 62.100 0.085 0.000 1.148 386 T CB -0.658 68.291 68.868 0.135 0.000 0.863 386 T HN 0.281 nan 8.240 nan 0.000 0.436 387 S N 0.255 115.984 115.700 0.048 0.000 2.368 387 S HA -0.087 4.382 4.470 -0.001 0.000 0.225 387 S C 1.718 176.343 174.600 0.043 0.000 1.030 387 S CA 0.947 59.195 58.200 0.079 0.000 0.999 387 S CB -0.529 62.720 63.200 0.082 0.000 0.844 387 S HN 0.461 nan 8.310 nan 0.000 0.459 388 F N 2.017 121.885 119.950 -0.138 0.000 2.095 388 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 388 F C 1.841 177.479 175.800 -0.270 0.000 1.104 388 F CA 1.489 59.373 58.000 -0.194 0.000 1.232 388 F CB -0.753 38.105 39.000 -0.237 0.000 0.987 388 F HN 0.286 nan 8.300 nan 0.000 0.475 389 L N -0.004 120.937 121.223 -0.470 0.000 2.083 389 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 389 L C 2.558 179.245 176.870 -0.306 0.000 1.083 389 L CA 1.853 56.387 54.840 -0.510 0.000 0.752 389 L CB -1.384 40.421 42.059 -0.422 0.000 0.899 389 L HN 0.466 nan 8.230 nan 0.000 0.433 390 C N -1.246 117.941 119.300 -0.187 0.000 2.429 390 C HA -0.141 4.319 4.460 -0.001 0.000 0.277 390 C C 3.012 177.924 174.990 -0.130 0.000 1.262 390 C CA 1.296 60.248 59.018 -0.111 0.000 1.733 390 C CB -1.002 26.712 27.740 -0.044 0.000 2.010 390 C HN 0.699 nan 8.230 nan 0.000 0.483 391 S N 0.665 116.261 115.700 -0.174 0.000 2.356 391 S HA -0.121 4.349 4.470 -0.001 0.000 0.223 391 S C 1.570 176.037 174.600 -0.221 0.000 1.032 391 S CA 1.859 59.957 58.200 -0.170 0.000 1.005 391 S CB -0.373 62.731 63.200 -0.160 0.000 0.867 391 S HN 0.659 nan 8.310 nan 0.000 0.449 392 I N 1.364 121.722 120.570 -0.353 0.000 2.179 392 I HA -0.200 3.970 4.170 -0.001 0.000 0.242 392 I C 2.030 178.024 176.117 -0.206 0.000 1.088 392 I CA 1.203 62.312 61.300 -0.318 0.000 1.357 392 I CB -0.404 37.343 38.000 -0.422 0.000 1.051 392 I HN 0.237 nan 8.210 nan 0.000 0.409 393 L N 0.248 121.395 121.223 -0.128 0.000 2.141 393 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 393 L C 2.522 179.409 176.870 0.028 0.000 1.094 393 L CA 1.283 56.148 54.840 0.041 0.000 0.763 393 L CB -0.543 41.587 42.059 0.118 0.000 0.908 393 L HN 0.193 nan 8.230 nan 0.000 0.437 394 K N -0.009 120.370 120.400 -0.035 0.000 2.025 394 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 394 K C 1.948 178.504 176.600 -0.073 0.000 1.049 394 K CA 1.329 57.599 56.287 -0.029 0.000 0.933 394 K CB -0.171 32.307 32.500 -0.037 0.000 0.714 394 K HN 0.260 nan 8.250 nan 0.000 0.438 395 N N 1.098 119.726 118.700 -0.120 0.000 2.104 395 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 395 N C 1.622 177.001 175.510 -0.218 0.000 1.024 395 N CA 1.230 54.194 53.050 -0.143 0.000 0.853 395 N CB -0.140 38.260 38.487 -0.145 0.000 1.008 395 N HN 0.236 nan 8.380 nan 0.000 0.424 396 E N -0.658 119.317 120.200 -0.375 0.000 2.076 396 E HA -0.000 4.350 4.350 -0.001 0.000 0.190 396 E C 0.740 176.904 176.600 -0.727 0.000 0.979 396 E CA 0.849 56.803 56.400 -0.744 0.000 0.807 396 E CB -0.020 28.862 29.700 -1.363 0.000 0.761 396 E HN 0.389 nan 8.360 nan 0.000 0.454 397 F N -0.259 119.681 119.950 -0.018 0.000 2.798 397 F HA 0.260 4.787 4.527 -0.001 0.000 0.328 397 F C 1.807 177.606 175.800 -0.000 0.000 1.098 397 F CA -0.520 57.479 58.000 -0.002 0.000 1.172 397 F CB 0.155 39.163 39.000 0.013 0.000 1.072 397 F HN -0.166 nan 8.300 nan 0.000 0.555 398 K N 2.175 122.641 120.400 0.111 0.000 2.211 398 K HA -0.201 4.119 4.320 -0.001 0.000 0.204 398 K C 2.000 178.637 176.600 0.062 0.000 1.047 398 K CA 1.696 58.026 56.287 0.071 0.000 0.935 398 K CB 0.022 32.537 32.500 0.025 0.000 0.728 398 K HN 0.385 nan 8.250 nan 0.000 0.452 399 K N -0.461 119.972 120.400 0.055 0.000 2.283 399 K HA -0.125 4.195 4.320 -0.001 0.000 0.202 399 K C 0.765 177.404 176.600 0.065 0.000 1.048 399 K CA 1.662 57.976 56.287 0.046 0.000 0.948 399 K CB 0.160 32.677 32.500 0.029 0.000 0.742 399 K HN 0.127 nan 8.250 nan 0.000 0.458 400 D N 0.294 120.757 120.400 0.105 0.000 2.394 400 D HA 0.206 4.845 4.640 -0.001 0.000 0.226 400 D C 0.621 176.976 176.300 0.092 0.000 0.990 400 D CA 0.463 54.526 54.000 0.104 0.000 0.902 400 D CB 0.620 41.510 40.800 0.150 0.000 1.038 400 D HN 0.128 nan 8.370 nan 0.000 0.499 401 L N 0.735 122.021 121.223 0.105 0.000 2.465 401 L HA 0.335 4.675 4.340 -0.001 0.000 0.257 401 L C -2.629 174.284 176.870 0.072 0.000 0.988 401 L CA -2.013 52.878 54.840 0.084 0.000 0.827 401 L CB 3.106 45.218 42.059 0.088 0.000 1.397 401 L HN -0.273 nan 8.230 nan 0.000 0.410 402 P HA 0.215 nan 4.420 nan 0.000 0.275 402 P C -1.241 176.071 177.300 0.019 0.000 1.227 402 P CA -0.108 63.012 63.100 0.035 0.000 0.781 402 P CB 0.758 32.477 31.700 0.032 0.000 0.906 403 I N 4.003 124.573 120.570 -0.000 0.000 2.389 403 I HA 0.365 4.535 4.170 -0.001 0.000 0.288 403 I C 0.270 176.342 176.117 -0.075 0.000 0.999 403 I CA -0.704 60.575 61.300 -0.034 0.000 1.129 403 I CB 0.971 38.971 38.000 -0.000 0.000 1.288 403 I HN 0.214 nan 8.210 nan 0.000 0.444 404 L N 5.252 126.384 121.223 -0.151 0.000 2.329 404 L HA 0.500 4.840 4.340 -0.001 0.000 0.279 404 L C 0.221 176.997 176.870 -0.157 0.000 1.014 404 L CA -0.583 54.152 54.840 -0.174 0.000 0.814 404 L CB 2.262 44.151 42.059 -0.284 0.000 1.257 404 L HN 0.588 nan 8.230 nan 0.000 0.424 405 E N 3.051 123.195 120.200 -0.093 0.000 2.113 405 E HA 0.328 4.678 4.350 -0.001 0.000 0.273 405 E C -1.795 174.786 176.600 -0.033 0.000 0.924 405 E CA -0.568 55.804 56.400 -0.046 0.000 0.764 405 E CB 1.188 30.875 29.700 -0.022 0.000 1.104 405 E HN 0.359 nan 8.360 nan 0.000 0.406 406 F N 6.464 126.290 119.950 -0.206 0.000 2.577 406 F HA 0.380 4.906 4.527 -0.001 0.000 0.344 406 F C -1.381 174.368 175.800 -0.084 0.000 1.145 406 F CA -0.467 57.413 58.000 -0.199 0.000 0.996 406 F CB 0.509 39.406 39.000 -0.171 0.000 1.248 406 F HN 0.656 nan 8.300 nan 0.000 0.447 407 H N 1.136 120.132 119.070 -0.124 0.000 2.918 407 H HA 0.522 5.077 4.556 -0.001 0.000 0.303 407 H C 0.538 175.797 175.328 -0.115 0.000 1.380 407 H CA -0.755 55.164 56.048 -0.214 0.000 1.134 407 H CB 0.700 30.418 29.762 -0.073 0.000 1.842 407 H HN 0.364 nan 8.280 nan 0.000 0.533 408 G N -0.321 108.568 108.800 0.148 0.000 2.625 408 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.214 408 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.214 408 G C 0.589 175.593 174.900 0.173 0.000 1.132 408 G CA 0.149 45.315 45.100 0.111 0.000 0.782 408 G HN 0.385 nan 8.290 nan 0.000 0.538 409 K N 0.079 120.695 120.400 0.360 0.000 2.374 409 K HA 0.220 4.539 4.320 -0.001 0.000 0.196 409 K C 0.570 177.287 176.600 0.195 0.000 1.023 409 K CA -0.359 56.085 56.287 0.262 0.000 1.103 409 K CB 0.533 33.175 32.500 0.236 0.000 0.848 409 K HN 0.191 nan 8.250 nan 0.000 0.528 410 I N 3.155 123.755 120.570 0.050 0.000 2.588 410 I HA -0.047 4.123 4.170 -0.001 0.000 0.283 410 I C 1.244 177.384 176.117 0.038 0.000 1.119 410 I CA 0.029 61.306 61.300 -0.039 0.000 1.419 410 I CB 0.257 38.163 38.000 -0.156 0.000 1.394 410 I HN 0.095 nan 8.210 nan 0.000 0.562 411 T N 2.820 117.399 114.554 0.041 0.000 2.903 411 T HA -0.031 4.318 4.350 -0.001 0.000 0.314 411 T C 0.907 175.643 174.700 0.059 0.000 1.078 411 T CA -0.265 61.866 62.100 0.051 0.000 1.114 411 T CB 0.985 69.879 68.868 0.043 0.000 0.987 411 T HN 0.555 nan 8.240 nan 0.000 0.548 412 Q N 1.472 121.311 119.800 0.065 0.000 2.124 412 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 412 Q C 1.983 178.020 176.000 0.060 0.000 0.977 412 Q CA 1.756 57.603 55.803 0.074 0.000 0.850 412 Q CB -0.557 28.224 28.738 0.072 0.000 0.901 412 Q HN 0.765 nan 8.270 nan 0.000 0.429 413 N N -0.086 118.642 118.700 0.046 0.000 2.104 413 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 413 N C 1.281 176.808 175.510 0.028 0.000 1.024 413 N CA 1.271 54.342 53.050 0.035 0.000 0.853 413 N CB -0.078 38.427 38.487 0.029 0.000 1.008 413 N HN 0.198 nan 8.380 nan 0.000 0.424 414 K N 0.858 121.274 120.400 0.027 0.000 2.116 414 K HA 0.063 4.383 4.320 -0.001 0.000 0.203 414 K C 2.094 178.701 176.600 0.012 0.000 1.052 414 K CA 0.473 56.768 56.287 0.013 0.000 0.952 414 K CB -0.166 32.339 32.500 0.008 0.000 0.729 414 K HN 0.228 nan 8.250 nan 0.000 0.446 415 R N 0.376 120.908 120.500 0.054 0.000 2.080 415 R HA -0.096 4.244 4.340 -0.001 0.000 0.236 415 R C 2.380 178.685 176.300 0.009 0.000 1.137 415 R CA 2.020 58.177 56.100 0.096 0.000 0.943 415 R CB -0.559 29.880 30.300 0.231 0.000 0.846 415 R HN 0.148 nan 8.270 nan 0.000 0.431 416 T N 0.460 115.034 114.554 0.033 0.000 2.746 416 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 416 T C 2.034 176.732 174.700 -0.004 0.000 1.039 416 T CA 1.733 63.843 62.100 0.017 0.000 1.142 416 T CB -0.240 68.646 68.868 0.030 0.000 0.866 416 T HN 0.441 nan 8.240 nan 0.000 0.444 417 S N 2.738 118.435 115.700 -0.005 0.000 2.368 417 S HA -0.095 4.374 4.470 -0.001 0.000 0.224 417 S C 2.171 176.756 174.600 -0.025 0.000 1.029 417 S CA 1.302 59.497 58.200 -0.008 0.000 0.988 417 S CB -0.788 62.409 63.200 -0.004 0.000 0.838 417 S HN 0.538 nan 8.310 nan 0.000 0.462 418 L N 0.797 121.983 121.223 -0.061 0.000 2.156 418 L HA 0.204 4.544 4.340 -0.001 0.000 0.208 418 L C 2.239 179.042 176.870 -0.112 0.000 1.095 418 L CA 1.002 55.778 54.840 -0.105 0.000 0.770 418 L CB -1.123 40.836 42.059 -0.166 0.000 0.914 418 L HN 0.137 nan 8.230 nan 0.000 0.439 419 V N 0.414 120.256 119.914 -0.120 0.000 2.295 419 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 419 V C 2.889 179.065 176.094 0.137 0.000 1.049 419 V CA 2.247 64.569 62.300 0.037 0.000 1.024 419 V CB -0.721 31.097 31.823 -0.008 0.000 0.648 419 V HN 0.626 nan 8.190 nan 0.000 0.447 420 K N 0.272 120.704 120.400 0.054 0.000 2.032 420 K HA -0.270 4.050 4.320 -0.001 0.000 0.209 420 K C 2.386 179.018 176.600 0.054 0.000 1.048 420 K CA 2.112 58.428 56.287 0.048 0.000 0.927 420 K CB -0.223 32.290 32.500 0.022 0.000 0.712 420 K HN 0.355 nan 8.250 nan 0.000 0.441 421 R N -0.474 120.051 120.500 0.042 0.000 2.073 421 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 421 R C 2.188 178.527 176.300 0.065 0.000 1.134 421 R CA 1.795 57.918 56.100 0.039 0.000 0.952 421 R CB -0.476 29.839 30.300 0.026 0.000 0.850 421 R HN 0.254 nan 8.270 nan 0.000 0.433 422 F N 1.647 121.539 119.950 -0.096 0.000 2.293 422 F HA -0.006 4.521 4.527 -0.001 0.000 0.300 422 F C 1.764 177.561 175.800 -0.006 0.000 1.086 422 F CA 1.285 59.183 58.000 -0.171 0.000 1.375 422 F CB 0.079 38.792 39.000 -0.478 0.000 1.045 422 F HN -0.015 nan 8.300 nan 0.000 0.516 423 K N -0.247 120.264 120.400 0.185 0.000 2.057 423 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 423 K C 2.216 178.791 176.600 -0.043 0.000 1.049 423 K CA 1.739 58.103 56.287 0.128 0.000 0.931 423 K CB -0.106 32.464 32.500 0.116 0.000 0.714 423 K HN 0.010 nan 8.250 nan 0.000 0.440 424 K N 0.491 120.864 120.400 -0.044 0.000 2.243 424 K HA 0.013 4.333 4.320 -0.001 0.000 0.201 424 K C 0.105 176.645 176.600 -0.100 0.000 1.051 424 K CA 0.588 56.840 56.287 -0.058 0.000 0.970 424 K CB -0.237 32.247 32.500 -0.027 0.000 0.755 424 K HN 0.260 nan 8.250 nan 0.000 0.465 425 D N 1.514 121.828 120.400 -0.143 0.000 2.414 425 D HA -0.008 4.632 4.640 -0.001 0.000 0.242 425 D C 1.426 177.605 176.300 -0.201 0.000 1.129 425 D CA 0.003 53.916 54.000 -0.145 0.000 0.885 425 D CB 0.896 41.629 40.800 -0.112 0.000 1.198 425 D HN 0.292 nan 8.370 nan 0.000 0.437 426 E N 0.520 120.650 120.200 -0.117 0.000 2.285 426 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 426 E C 0.011 176.563 176.600 -0.080 0.000 0.997 426 E CA 0.317 56.662 56.400 -0.092 0.000 0.845 426 E CB 0.033 29.716 29.700 -0.027 0.000 0.782 426 E HN 0.281 nan 8.360 nan 0.000 0.491 427 S N -1.529 114.127 115.700 -0.073 0.000 2.625 427 S HA 0.731 5.200 4.470 -0.001 0.000 0.271 427 S C -0.046 174.561 174.600 0.012 0.000 1.161 427 S CA -0.337 57.856 58.200 -0.012 0.000 0.820 427 S CB 2.016 65.251 63.200 0.057 0.000 1.137 427 S HN 0.676 nan 8.310 nan 0.000 0.470 428 G N -0.192 108.644 108.800 0.060 0.000 2.340 428 G HA2 0.309 4.268 3.960 -0.001 0.000 0.527 428 G HA3 0.309 4.268 3.960 -0.001 0.000 0.527 428 G C -1.869 173.099 174.900 0.113 0.000 1.381 428 G CA -0.689 44.484 45.100 0.121 0.000 1.001 428 G HN 1.071 nan 8.290 nan 0.000 0.626 429 I N 0.467 121.035 120.570 -0.003 0.000 2.418 429 I HA 0.430 4.600 4.170 -0.001 0.000 0.287 429 I C -0.361 175.546 176.117 -0.351 0.000 1.008 429 I CA -0.831 60.383 61.300 -0.143 0.000 1.104 429 I CB 1.753 39.692 38.000 -0.101 0.000 1.264 429 I HN 0.480 nan 8.210 nan 0.000 0.438 430 L N 8.720 129.549 121.223 -0.658 0.000 2.265 430 L HA 0.473 4.813 4.340 -0.001 0.000 0.288 430 L C -0.587 176.008 176.870 -0.458 0.000 1.058 430 L CA -0.146 54.195 54.840 -0.832 0.000 0.809 430 L CB 1.252 42.417 42.059 -1.489 0.000 1.179 430 L HN 0.313 nan 8.230 nan 0.000 0.429 431 V N 5.325 125.065 119.914 -0.290 0.000 2.347 431 V HA 0.582 4.702 4.120 -0.001 0.000 0.280 431 V C 0.009 176.044 176.094 -0.098 0.000 1.021 431 V CA -0.400 61.797 62.300 -0.171 0.000 0.847 431 V CB 0.762 32.527 31.823 -0.097 0.000 0.990 431 V HN 1.032 nan 8.190 nan 0.000 0.444 432 C N 1.922 121.145 119.300 -0.128 0.000 3.288 432 C HA 0.900 5.359 4.460 -0.001 0.000 0.318 432 C C 0.505 175.524 174.990 0.047 0.000 1.356 432 C CA -0.205 58.779 59.018 -0.058 0.000 1.359 432 C CB 1.293 28.978 27.740 -0.091 0.000 1.688 432 C HN 0.886 nan 8.230 nan 0.000 0.467 433 T N -1.661 112.942 114.554 0.082 0.000 2.814 433 T HA 0.338 4.688 4.350 -0.001 0.000 0.284 433 T C 0.437 175.293 174.700 0.261 0.000 0.998 433 T CA 0.151 62.352 62.100 0.169 0.000 0.935 433 T CB 0.237 69.158 68.868 0.089 0.000 1.167 433 T HN 0.695 nan 8.240 nan 0.000 0.545 434 D N -0.224 120.311 120.400 0.224 0.000 2.403 434 D HA -0.038 4.601 4.640 -0.001 0.000 0.227 434 D C 1.914 178.290 176.300 0.126 0.000 0.995 434 D CA 0.140 54.256 54.000 0.193 0.000 0.928 434 D CB -0.540 40.317 40.800 0.095 0.000 0.887 434 D HN 0.357 nan 8.370 nan 0.000 0.529 435 V N 0.384 120.312 119.914 0.024 0.000 2.453 435 V HA -0.191 3.929 4.120 -0.001 0.000 0.252 435 V C 1.823 177.915 176.094 -0.004 0.000 1.068 435 V CA 2.220 64.474 62.300 -0.077 0.000 1.070 435 V CB -0.240 31.397 31.823 -0.310 0.000 0.664 435 V HN 0.327 nan 8.190 nan 0.000 0.461 436 G N -2.354 106.514 108.800 0.113 0.000 3.337 436 G HA2 0.345 4.305 3.960 -0.001 0.000 0.246 436 G HA3 0.345 4.305 3.960 -0.001 0.000 0.246 436 G C 1.337 176.580 174.900 0.573 0.000 1.131 436 G CA 0.593 45.955 45.100 0.437 0.000 0.773 436 G HN 0.648 nan 8.290 nan 0.000 0.544 437 A N 0.604 123.677 122.820 0.422 0.000 1.929 437 A HA 0.262 4.582 4.320 -0.001 0.000 0.216 437 A C 1.502 179.194 177.584 0.180 0.000 1.176 437 A CA 0.496 52.658 52.037 0.208 0.000 0.628 437 A CB 0.073 19.059 19.000 -0.024 0.000 0.816 437 A HN 0.317 nan 8.150 nan 0.000 0.444 438 R N -2.575 117.995 120.500 0.117 0.000 2.589 438 R HA 0.485 4.824 4.340 -0.001 0.000 0.293 438 R C 1.040 177.379 176.300 0.066 0.000 0.963 438 R CA 0.244 56.359 56.100 0.026 0.000 0.905 438 R CB 1.328 31.522 30.300 -0.177 0.000 1.144 438 R HN 0.493 nan 8.270 nan 0.000 0.459 439 G N 1.998 110.841 108.800 0.071 0.000 2.458 439 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.237 439 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.237 439 G C 0.215 175.096 174.900 -0.031 0.000 1.113 439 G CA -0.086 45.029 45.100 0.024 0.000 0.655 439 G HN 0.388 nan 8.290 nan 0.000 0.513 440 M N 1.670 121.254 119.600 -0.027 0.000 2.238 440 M HA 0.402 4.882 4.480 -0.001 0.000 0.350 440 M C -0.146 175.933 176.300 -0.369 0.000 1.321 440 M CA -0.297 54.857 55.300 -0.243 0.000 1.097 440 M CB 0.534 33.014 32.600 -0.199 0.000 1.713 440 M HN 0.347 nan 8.290 nan 0.000 0.455 441 D N 3.811 123.902 120.400 -0.514 0.000 2.472 441 D HA 0.396 5.036 4.640 -0.001 0.000 0.234 441 D C -1.573 174.479 176.300 -0.414 0.000 1.088 441 D CA -0.205 53.594 54.000 -0.335 0.000 0.882 441 D CB 0.098 40.770 40.800 -0.213 0.000 1.037 441 D HN 0.227 nan 8.370 nan 0.000 0.520 442 F N 4.173 124.127 119.950 0.007 0.000 2.332 442 F HA 0.401 4.928 4.527 -0.000 0.000 0.368 442 F C -1.863 173.862 175.800 -0.125 0.000 1.110 442 F CA -2.562 55.405 58.000 -0.056 0.000 1.087 442 F CB 1.216 40.229 39.000 0.022 0.000 1.235 442 F HN 0.155 nan 8.300 nan 0.000 0.470 443 P HA 0.055 nan 4.420 nan 0.000 0.268 443 P C -0.099 177.126 177.300 -0.126 0.000 1.205 443 P CA 0.246 63.314 63.100 -0.054 0.000 0.771 443 P CB 0.394 32.063 31.700 -0.052 0.000 0.858 444 N N -0.886 117.737 118.700 -0.128 0.000 2.754 444 N HA -0.125 4.615 4.740 -0.001 0.000 0.248 444 N C -0.703 174.579 175.510 -0.381 0.000 1.093 444 N CA 0.442 53.362 53.050 -0.217 0.000 0.699 444 N CB -1.925 36.441 38.487 -0.201 0.000 1.016 444 N HN 0.149 nan 8.380 nan 0.000 0.552 445 V N 0.843 120.609 119.914 -0.246 0.000 2.529 445 V HA -0.031 4.089 4.120 -0.001 0.000 0.292 445 V C 1.799 177.772 176.094 -0.202 0.000 1.028 445 V CA 0.304 62.468 62.300 -0.227 0.000 1.074 445 V CB 0.775 32.589 31.823 -0.014 0.000 0.958 445 V HN 0.353 nan 8.190 nan 0.000 0.481 446 H N 2.064 121.121 119.070 -0.023 0.000 2.384 446 H HA 0.199 4.754 4.556 -0.000 0.000 0.300 446 H C 0.464 175.840 175.328 0.080 0.000 1.057 446 H CA 0.834 56.906 56.048 0.040 0.000 1.370 446 H CB 0.438 30.259 29.762 0.099 0.000 1.417 446 H HN 0.630 nan 8.280 nan 0.000 0.527 447 E N 0.507 120.816 120.200 0.181 0.000 2.314 447 E HA 0.364 4.713 4.350 -0.001 0.000 0.272 447 E C -1.352 175.329 176.600 0.135 0.000 0.884 447 E CA -0.612 55.902 56.400 0.191 0.000 0.753 447 E CB 3.526 33.427 29.700 0.334 0.000 1.213 447 E HN -0.135 nan 8.360 nan 0.000 0.432 448 V N 3.762 123.766 119.914 0.150 0.000 2.398 448 V HA 0.413 4.533 4.120 -0.001 0.000 0.286 448 V C -0.231 175.978 176.094 0.192 0.000 1.026 448 V CA -0.522 61.891 62.300 0.187 0.000 0.868 448 V CB 0.979 32.932 31.823 0.215 0.000 0.982 448 V HN 0.453 nan 8.190 nan 0.000 0.443 449 L N 4.976 126.339 121.223 0.233 0.000 2.342 449 L HA 0.672 5.011 4.340 -0.001 0.000 0.271 449 L C -0.481 176.595 176.870 0.343 0.000 1.008 449 L CA -0.627 54.379 54.840 0.276 0.000 0.818 449 L CB 1.979 44.224 42.059 0.310 0.000 1.296 449 L HN 0.562 nan 8.230 nan 0.000 0.427 450 Q N 3.035 123.047 119.800 0.352 0.000 2.304 450 Q HA 0.545 4.884 4.340 -0.001 0.000 0.270 450 Q C -1.217 174.993 176.000 0.351 0.000 1.035 450 Q CA -0.443 55.564 55.803 0.340 0.000 0.781 450 Q CB 3.233 32.116 28.738 0.243 0.000 1.261 450 Q HN 0.522 nan 8.270 nan 0.000 0.444 451 I N 2.580 123.323 120.570 0.288 0.000 2.297 451 I HA 0.471 4.641 4.170 -0.001 0.000 0.291 451 I C 0.791 177.021 176.117 0.188 0.000 1.033 451 I CA 0.180 61.596 61.300 0.194 0.000 1.253 451 I CB 0.749 38.846 38.000 0.162 0.000 1.396 451 I HN 0.890 nan 8.210 nan 0.000 0.476 452 G N 4.829 113.720 108.800 0.152 0.000 2.741 452 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.222 452 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.222 452 G C -0.369 174.579 174.900 0.080 0.000 1.364 452 G CA -0.401 44.856 45.100 0.263 0.000 0.866 452 G HN 0.839 nan 8.290 nan 0.000 0.555 453 V N -1.541 118.358 119.914 -0.025 0.000 2.743 453 V HA 0.821 4.940 4.120 -0.001 0.000 0.301 453 V C -1.295 174.680 176.094 -0.199 0.000 1.057 453 V CA -1.029 61.024 62.300 -0.411 0.000 1.006 453 V CB 1.338 32.779 31.823 -0.637 0.000 1.024 453 V HN 0.960 nan 8.190 nan 0.000 0.473 454 P HA 0.203 nan 4.420 nan 0.000 0.275 454 P C 0.800 178.164 177.300 0.105 0.000 1.266 454 P CA 0.061 63.166 63.100 0.008 0.000 0.793 454 P CB 0.896 32.639 31.700 0.071 0.000 1.074 455 S N -1.445 114.304 115.700 0.082 0.000 2.481 455 S HA -0.062 4.407 4.470 -0.001 0.000 0.231 455 S C 0.511 175.158 174.600 0.078 0.000 0.996 455 S CA 0.281 58.514 58.200 0.054 0.000 0.942 455 S CB -0.670 62.547 63.200 0.028 0.000 0.768 455 S HN 0.710 nan 8.310 nan 0.000 0.520 456 E N -0.985 119.324 120.200 0.182 0.000 2.390 456 E HA 0.433 4.783 4.350 -0.001 0.000 0.280 456 E C 0.009 176.833 176.600 0.374 0.000 0.992 456 E CA -0.956 55.567 56.400 0.205 0.000 0.790 456 E CB 0.633 30.396 29.700 0.106 0.000 1.248 456 E HN -0.032 nan 8.360 nan 0.000 0.447 457 L N 2.018 123.495 121.223 0.423 0.000 2.042 457 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 457 L C 2.334 179.378 176.870 0.290 0.000 1.076 457 L CA 2.920 58.009 54.840 0.415 0.000 0.749 457 L CB -0.759 41.467 42.059 0.279 0.000 0.893 457 L HN 0.877 nan 8.230 nan 0.000 0.432 458 A N -0.838 122.120 122.820 0.231 0.000 2.024 458 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 458 A C 1.976 179.742 177.584 0.303 0.000 1.164 458 A CA 1.836 54.015 52.037 0.236 0.000 0.643 458 A CB -0.774 18.358 19.000 0.220 0.000 0.806 458 A HN 0.592 nan 8.150 nan 0.000 0.451 459 N N -1.701 117.154 118.700 0.258 0.000 2.512 459 N HA -0.094 4.646 4.740 -0.001 0.000 0.183 459 N C 1.201 176.789 175.510 0.129 0.000 1.073 459 N CA 0.844 54.008 53.050 0.190 0.000 0.911 459 N CB -0.532 38.011 38.487 0.093 0.000 0.964 459 N HN 0.694 nan 8.380 nan 0.000 0.447 460 Y N 1.195 121.567 120.300 0.120 0.000 2.145 460 Y HA -0.114 4.435 4.550 -0.001 0.000 0.286 460 Y C 1.934 177.856 175.900 0.036 0.000 1.145 460 Y CA 1.467 59.628 58.100 0.101 0.000 1.148 460 Y CB -0.286 38.292 38.460 0.198 0.000 0.981 460 Y HN -0.017 nan 8.280 nan 0.000 0.507 461 I N -0.638 119.968 120.570 0.059 0.000 2.226 461 I HA -0.347 3.823 4.170 -0.001 0.000 0.245 461 I C 2.404 178.396 176.117 -0.208 0.000 1.100 461 I CA 1.478 62.722 61.300 -0.094 0.000 1.374 461 I CB -0.535 37.419 38.000 -0.075 0.000 1.057 461 I HN 0.336 nan 8.210 nan 0.000 0.413 462 H N 0.528 119.573 119.070 -0.042 0.000 2.363 462 H HA -0.023 4.533 4.556 -0.001 0.000 0.301 462 H C 2.463 177.736 175.328 -0.091 0.000 1.074 462 H CA 1.111 57.139 56.048 -0.034 0.000 1.354 462 H CB -0.151 29.611 29.762 -0.001 0.000 1.397 462 H HN 0.275 nan 8.280 nan 0.000 0.516 463 R N 0.716 121.132 120.500 -0.140 0.000 2.115 463 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 463 R C 2.667 178.895 176.300 -0.119 0.000 1.133 463 R CA 2.095 57.958 56.100 -0.394 0.000 0.935 463 R CB -0.496 29.342 30.300 -0.771 0.000 0.853 463 R HN 0.396 nan 8.270 nan 0.000 0.433 464 I N -2.434 117.994 120.570 -0.238 0.000 2.493 464 I HA -0.010 4.159 4.170 -0.001 0.000 0.254 464 I C 1.925 178.017 176.117 -0.042 0.000 1.160 464 I CA 1.769 62.977 61.300 -0.153 0.000 1.445 464 I CB -0.660 37.154 38.000 -0.309 0.000 1.086 464 I HN 0.079 nan 8.210 nan 0.000 0.433 465 G N 1.120 109.896 108.800 -0.039 0.000 2.708 465 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.210 465 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.210 465 G C 1.474 176.414 174.900 0.067 0.000 1.141 465 G CA -0.110 44.995 45.100 0.008 0.000 0.788 465 G HN 0.214 nan 8.290 nan 0.000 0.531 466 R N -0.043 120.540 120.500 0.138 0.000 2.189 466 R HA 0.040 4.380 4.340 -0.001 0.000 0.223 466 R C 1.344 177.727 176.300 0.138 0.000 1.092 466 R CA 0.331 56.555 56.100 0.207 0.000 0.989 466 R CB -0.939 29.581 30.300 0.367 0.000 0.876 466 R HN 0.349 nan 8.270 nan 0.000 0.457 467 T N -1.498 113.105 114.554 0.081 0.000 2.937 467 T HA 0.505 4.855 4.350 -0.001 0.000 0.283 467 T C -0.361 174.312 174.700 -0.044 0.000 1.012 467 T CA 0.119 62.235 62.100 0.027 0.000 0.997 467 T CB 0.967 69.861 68.868 0.044 0.000 1.136 467 T HN 0.250 nan 8.240 nan 0.000 0.551 468 A N 1.711 124.486 122.820 -0.075 0.000 2.739 468 A HA -0.148 4.172 4.320 -0.001 0.000 0.296 468 A C 0.341 177.780 177.584 -0.243 0.000 1.488 468 A CA 1.176 53.109 52.037 -0.172 0.000 0.746 468 A CB -1.985 16.869 19.000 -0.243 0.000 1.047 468 A HN 0.748 nan 8.150 nan 0.000 0.477 469 R N -0.320 120.104 120.500 -0.127 0.000 2.643 469 R HA 0.637 4.976 4.340 -0.001 0.000 0.272 469 R C 1.107 177.365 176.300 -0.070 0.000 0.995 469 R CA 0.084 56.127 56.100 -0.094 0.000 1.032 469 R CB 1.159 31.429 30.300 -0.050 0.000 1.126 469 R HN 1.216 nan 8.270 nan 0.000 0.505 470 S N 0.734 116.403 115.700 -0.052 0.000 3.550 470 S HA -0.204 4.266 4.470 -0.001 0.000 0.372 470 S C 0.962 175.550 174.600 -0.019 0.000 0.966 470 S CA 0.989 59.167 58.200 -0.037 0.000 1.229 470 S CB -1.489 61.697 63.200 -0.024 0.000 0.917 470 S HN 1.214 nan 8.310 nan 0.000 0.496 471 G N 0.048 108.838 108.800 -0.017 0.000 2.189 471 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.267 471 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.267 471 G C 0.105 174.998 174.900 -0.011 0.000 0.975 471 G CA 0.831 45.932 45.100 0.001 0.000 0.644 471 G HN 0.722 nan 8.290 nan 0.000 0.537 472 K N 1.179 121.557 120.400 -0.036 0.000 2.098 472 K HA 0.416 4.735 4.320 -0.001 0.000 0.244 472 K C 1.035 177.613 176.600 -0.037 0.000 1.014 472 K CA -0.154 56.118 56.287 -0.026 0.000 0.917 472 K CB 0.782 33.264 32.500 -0.029 0.000 1.072 472 K HN 0.755 nan 8.250 nan 0.000 0.477 473 E N -0.398 119.800 120.200 -0.003 0.000 2.342 473 E HA 0.565 4.915 4.350 -0.001 0.000 0.257 473 E C -0.098 176.510 176.600 0.013 0.000 1.150 473 E CA -0.930 55.476 56.400 0.009 0.000 0.926 473 E CB 0.906 30.631 29.700 0.040 0.000 1.074 473 E HN 0.547 nan 8.360 nan 0.000 0.449 474 G N -0.160 108.656 108.800 0.026 0.000 2.579 474 G HA2 0.437 4.396 3.960 -0.001 0.000 0.292 474 G HA3 0.437 4.396 3.960 -0.001 0.000 0.292 474 G C -1.457 173.482 174.900 0.065 0.000 1.484 474 G CA -0.685 44.444 45.100 0.049 0.000 0.813 474 G HN 0.463 nan 8.290 nan 0.000 0.515 475 S N -0.850 114.907 115.700 0.095 0.000 2.599 475 S HA 0.908 5.377 4.470 -0.001 0.000 0.287 475 S C -0.304 174.351 174.600 0.092 0.000 1.105 475 S CA -0.389 57.868 58.200 0.095 0.000 0.899 475 S CB 1.877 65.151 63.200 0.123 0.000 1.100 475 S HN 1.639 nan 8.310 nan 0.000 0.482 476 S N 0.107 115.846 115.700 0.064 0.000 2.540 476 S HA 0.800 5.270 4.470 -0.001 0.000 0.275 476 S C -1.378 173.215 174.600 -0.011 0.000 1.123 476 S CA -0.712 57.514 58.200 0.042 0.000 0.907 476 S CB 1.275 64.481 63.200 0.012 0.000 1.081 476 S HN 0.455 nan 8.310 nan 0.000 0.476 477 V N 2.894 122.761 119.914 -0.079 0.000 2.483 477 V HA 0.540 4.660 4.120 -0.001 0.000 0.297 477 V C -0.942 174.959 176.094 -0.322 0.000 1.027 477 V CA -0.670 61.443 62.300 -0.312 0.000 0.855 477 V CB 1.395 32.832 31.823 -0.644 0.000 0.995 477 V HN 0.910 nan 8.190 nan 0.000 0.424 478 L N 5.841 126.902 121.223 -0.268 0.000 2.257 478 L HA 0.630 4.970 4.340 -0.001 0.000 0.290 478 L C -0.985 175.711 176.870 -0.289 0.000 1.044 478 L CA 0.194 54.969 54.840 -0.108 0.000 0.810 478 L CB 0.449 42.576 42.059 0.113 0.000 1.193 478 L HN 0.462 nan 8.230 nan 0.000 0.425 479 F N 7.070 127.023 119.950 0.005 0.000 2.350 479 F HA 0.543 5.070 4.527 -0.001 0.000 0.365 479 F C 0.392 176.164 175.800 -0.046 0.000 1.122 479 F CA -0.466 57.505 58.000 -0.048 0.000 1.139 479 F CB 0.523 39.459 39.000 -0.107 0.000 1.220 479 F HN 0.421 nan 8.300 nan 0.000 0.499 480 I N 0.437 121.075 120.570 0.113 0.000 3.145 480 I HA 0.794 4.963 4.170 -0.001 0.000 0.313 480 I C -0.412 175.746 176.117 0.068 0.000 1.122 480 I CA -1.114 60.234 61.300 0.081 0.000 0.987 480 I CB 1.830 39.889 38.000 0.099 0.000 1.236 480 I HN 0.528 nan 8.210 nan 0.000 0.453 481 C N 1.110 120.444 119.300 0.057 0.000 2.325 481 C HA 0.554 5.013 4.460 -0.001 0.000 0.370 481 C C 1.768 176.786 174.990 0.047 0.000 1.217 481 C CA -0.409 58.641 59.018 0.053 0.000 2.254 481 C CB 1.556 29.323 27.740 0.047 0.000 2.282 481 C HN 0.887 nan 8.230 nan 0.000 0.564 482 K N 0.309 120.735 120.400 0.043 0.000 2.063 482 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 482 K C 1.321 177.936 176.600 0.025 0.000 1.048 482 K CA 2.226 58.538 56.287 0.041 0.000 0.928 482 K CB -0.790 31.732 32.500 0.037 0.000 0.713 482 K HN 0.835 nan 8.250 nan 0.000 0.442 483 D N 0.439 120.826 120.400 -0.022 0.000 2.350 483 D HA -0.072 4.568 4.640 -0.001 0.000 0.216 483 D C 1.211 177.414 176.300 -0.163 0.000 0.968 483 D CA 0.762 54.715 54.000 -0.078 0.000 0.894 483 D CB 0.033 40.751 40.800 -0.136 0.000 0.909 483 D HN 0.574 nan 8.370 nan 0.000 0.520 484 E N -0.074 120.071 120.200 -0.092 0.000 2.479 484 E HA 0.095 4.445 4.350 -0.001 0.000 0.193 484 E C 1.985 178.765 176.600 0.299 0.000 1.049 484 E CA -0.248 56.162 56.400 0.016 0.000 0.870 484 E CB 0.333 30.079 29.700 0.077 0.000 0.944 484 E HN 0.222 nan 8.360 nan 0.000 0.492 485 L N 1.174 122.513 121.223 0.194 0.000 2.129 485 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 485 L C -0.700 176.295 176.870 0.209 0.000 1.087 485 L CA 1.243 56.190 54.840 0.179 0.000 0.757 485 L CB -1.082 41.042 42.059 0.108 0.000 0.896 485 L HN 0.109 nan 8.230 nan 0.000 0.434 486 P HA -0.217 nan 4.420 nan 0.000 0.221 486 P C 1.414 178.815 177.300 0.170 0.000 1.145 486 P CA 1.146 64.384 63.100 0.230 0.000 0.795 486 P CB -0.051 31.838 31.700 0.316 0.000 0.775 487 F N 0.437 120.456 119.950 0.114 0.000 2.102 487 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 487 F C 1.905 177.603 175.800 -0.171 0.000 1.105 487 F CA 1.457 59.368 58.000 -0.148 0.000 1.239 487 F CB -0.870 38.007 39.000 -0.205 0.000 0.991 487 F HN -0.297 nan 8.300 nan 0.000 0.474 488 V N 0.462 120.310 119.914 -0.110 0.000 2.407 488 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 488 V C 2.556 178.501 176.094 -0.248 0.000 1.055 488 V CA 2.082 64.235 62.300 -0.245 0.000 1.049 488 V CB -1.056 30.740 31.823 -0.045 0.000 0.662 488 V HN 0.255 nan 8.190 nan 0.000 0.455 489 R N -0.530 119.891 120.500 -0.132 0.000 2.092 489 R HA -0.128 4.212 4.340 -0.001 0.000 0.231 489 R C 2.234 178.445 176.300 -0.149 0.000 1.119 489 R CA 1.303 57.340 56.100 -0.104 0.000 0.970 489 R CB -0.698 29.583 30.300 -0.033 0.000 0.864 489 R HN 0.766 nan 8.270 nan 0.000 0.440 490 E N 0.880 120.961 120.200 -0.197 0.000 2.106 490 E HA -0.011 4.338 4.350 -0.001 0.000 0.192 490 E C 1.950 178.390 176.600 -0.267 0.000 0.984 490 E CA 1.137 57.422 56.400 -0.193 0.000 0.806 490 E CB -0.358 29.253 29.700 -0.149 0.000 0.750 490 E HN 0.386 nan 8.360 nan 0.000 0.458 491 L N 0.410 121.358 121.223 -0.459 0.000 2.042 491 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 491 L C 2.397 179.123 176.870 -0.241 0.000 1.076 491 L CA 1.822 56.404 54.840 -0.430 0.000 0.749 491 L CB -0.406 41.264 42.059 -0.649 0.000 0.893 491 L HN 0.250 nan 8.230 nan 0.000 0.432 492 E N -0.196 119.882 120.200 -0.203 0.000 2.015 492 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 492 E C 1.821 178.365 176.600 -0.093 0.000 0.991 492 E CA 1.443 57.769 56.400 -0.124 0.000 0.802 492 E CB -0.087 29.553 29.700 -0.099 0.000 0.759 492 E HN 0.469 nan 8.360 nan 0.000 0.447 493 D N 0.328 120.673 120.400 -0.090 0.000 2.097 493 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 493 D C 1.776 178.043 176.300 -0.055 0.000 0.984 493 D CA 1.431 55.394 54.000 -0.062 0.000 0.826 493 D CB -0.205 40.563 40.800 -0.053 0.000 0.973 493 D HN 0.170 nan 8.370 nan 0.000 0.460 494 A N -0.027 122.752 122.820 -0.067 0.000 1.935 494 A HA -0.004 4.316 4.320 -0.001 0.000 0.214 494 A C 1.831 179.391 177.584 -0.040 0.000 1.178 494 A CA 0.944 52.953 52.037 -0.046 0.000 0.640 494 A CB 0.222 19.197 19.000 -0.042 0.000 0.825 494 A HN -0.055 nan 8.150 nan 0.000 0.447 495 K N -1.365 119.000 120.400 -0.059 0.000 2.402 495 K HA 0.112 4.432 4.320 -0.001 0.000 0.204 495 K C 0.008 176.584 176.600 -0.039 0.000 1.056 495 K CA 0.247 56.510 56.287 -0.039 0.000 1.069 495 K CB 0.448 32.925 32.500 -0.037 0.000 0.888 495 K HN 0.389 nan 8.250 nan 0.000 0.546 496 N N 1.303 119.972 118.700 -0.052 0.000 2.741 496 N HA -0.187 4.553 4.740 -0.001 0.000 0.250 496 N C -0.979 174.506 175.510 -0.043 0.000 1.115 496 N CA 0.394 53.418 53.050 -0.044 0.000 0.724 496 N CB -1.572 36.897 38.487 -0.030 0.000 1.090 496 N HN 0.253 nan 8.380 nan 0.000 0.558 497 I N 0.602 121.133 120.570 -0.065 0.000 2.297 497 I HA 0.234 4.404 4.170 -0.001 0.000 0.291 497 I C 0.078 176.145 176.117 -0.083 0.000 1.033 497 I CA -0.783 60.483 61.300 -0.056 0.000 1.253 497 I CB 1.182 39.146 38.000 -0.061 0.000 1.396 497 I HN -0.174 nan 8.210 nan 0.000 0.476 498 V N 8.058 127.945 119.914 -0.045 0.000 2.350 498 V HA 0.367 4.486 4.120 -0.001 0.000 0.285 498 V C 0.208 176.290 176.094 -0.021 0.000 1.014 498 V CA -0.475 61.798 62.300 -0.045 0.000 0.831 498 V CB 1.657 33.462 31.823 -0.031 0.000 1.000 498 V HN 0.486 nan 8.190 nan 0.000 0.433 499 I N 4.400 124.953 120.570 -0.029 0.000 2.308 499 I HA 0.268 4.437 4.170 -0.001 0.000 0.293 499 I C 1.544 177.663 176.117 0.003 0.000 1.078 499 I CA -0.039 61.261 61.300 0.001 0.000 1.292 499 I CB 1.316 39.315 38.000 -0.001 0.000 1.423 499 I HN 0.727 nan 8.210 nan 0.000 0.493 500 A N 6.790 129.618 122.820 0.013 0.000 1.898 500 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 500 A C 1.146 178.738 177.584 0.014 0.000 1.181 500 A CA 1.063 53.108 52.037 0.012 0.000 0.620 500 A CB -0.141 18.869 19.000 0.016 0.000 0.819 500 A HN 0.638 nan 8.150 nan 0.000 0.442 501 K N 1.593 122.003 120.400 0.017 0.000 2.273 501 K HA 0.315 4.635 4.320 -0.001 0.000 0.287 501 K C -0.895 175.710 176.600 0.009 0.000 1.089 501 K CA 0.132 56.429 56.287 0.017 0.000 0.909 501 K CB 0.574 33.086 32.500 0.020 0.000 1.123 501 K HN 0.494 nan 8.250 nan 0.000 0.473 502 Q N 3.150 122.958 119.800 0.013 0.000 2.323 502 Q HA 0.258 4.597 4.340 -0.001 0.000 0.271 502 Q C -0.863 175.153 176.000 0.027 0.000 1.048 502 Q CA -0.811 55.000 55.803 0.013 0.000 0.792 502 Q CB 2.828 31.574 28.738 0.014 0.000 1.280 502 Q HN 0.658 nan 8.270 nan 0.000 0.441 503 E N 1.237 121.458 120.200 0.035 0.000 2.408 503 E HA 0.536 4.886 4.350 -0.001 0.000 0.275 503 E C -1.267 175.386 176.600 0.088 0.000 0.935 503 E CA -0.987 55.449 56.400 0.061 0.000 0.775 503 E CB 2.038 31.781 29.700 0.072 0.000 1.277 503 E HN 0.280 nan 8.360 nan 0.000 0.455 504 K N 0.720 121.182 120.400 0.103 0.000 2.087 504 K HA 0.389 4.709 4.320 -0.001 0.000 0.255 504 K C -1.332 175.394 176.600 0.211 0.000 0.988 504 K CA -0.744 55.621 56.287 0.130 0.000 0.915 504 K CB 1.008 33.559 32.500 0.086 0.000 1.043 504 K HN 0.496 nan 8.250 nan 0.000 0.457 505 Y N 0.589 120.940 120.300 0.085 0.000 2.470 505 Y HA 0.305 4.854 4.550 -0.001 0.000 0.341 505 Y C -1.591 174.365 175.900 0.093 0.000 1.021 505 Y CA -0.808 57.354 58.100 0.104 0.000 1.025 505 Y CB 2.198 40.748 38.460 0.150 0.000 1.266 505 Y HN 0.595 nan 8.280 nan 0.000 0.448 506 E N 7.485 127.308 120.200 -0.628 0.000 2.241 506 E HA 0.487 4.837 4.350 -0.001 0.000 0.263 506 E C -2.936 173.184 176.600 -0.800 0.000 0.882 506 E CA -2.516 53.580 56.400 -0.507 0.000 0.769 506 E CB 1.846 31.420 29.700 -0.210 0.000 1.185 506 E HN 0.377 nan 8.360 nan 0.000 0.415 507 P HA 0.137 nan 4.420 nan 0.000 0.275 507 P C -0.464 176.717 177.300 -0.198 0.000 1.227 507 P CA -0.446 62.483 63.100 -0.284 0.000 0.781 507 P CB 1.117 32.861 31.700 0.073 0.000 0.906 508 S N 1.760 117.368 115.700 -0.152 0.000 2.584 508 S HA 0.065 4.534 4.470 -0.001 0.000 0.270 508 S C 1.170 175.682 174.600 -0.146 0.000 1.346 508 S CA -0.406 57.722 58.200 -0.120 0.000 1.018 508 S CB 0.572 63.725 63.200 -0.079 0.000 0.899 508 S HN 0.399 nan 8.310 nan 0.000 0.542 509 E N 1.217 121.347 120.200 -0.118 0.000 2.204 509 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 509 E C 1.703 178.224 176.600 -0.131 0.000 0.990 509 E CA 1.177 57.502 56.400 -0.125 0.000 0.821 509 E CB -0.307 29.343 29.700 -0.084 0.000 0.750 509 E HN 0.763 nan 8.360 nan 0.000 0.477 510 E N 0.706 120.844 120.200 -0.104 0.000 2.047 510 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 510 E C 1.980 178.514 176.600 -0.109 0.000 0.987 510 E CA 0.433 56.781 56.400 -0.087 0.000 0.799 510 E CB -0.269 29.397 29.700 -0.057 0.000 0.752 510 E HN 0.135 nan 8.360 nan 0.000 0.449 511 I N 0.991 121.487 120.570 -0.125 0.000 2.315 511 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 511 I C 1.543 177.481 176.117 -0.297 0.000 1.117 511 I CA 1.492 62.712 61.300 -0.133 0.000 1.404 511 I CB 0.004 37.980 38.000 -0.040 0.000 1.071 511 I HN -0.036 nan 8.210 nan 0.000 0.419 512 K N -0.248 119.853 120.400 -0.499 0.000 2.026 512 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 512 K C 2.222 178.653 176.600 -0.283 0.000 1.048 512 K CA 1.838 57.702 56.287 -0.704 0.000 0.929 512 K CB -0.339 31.802 32.500 -0.599 0.000 0.713 512 K HN 0.264 nan 8.250 nan 0.000 0.439 513 S N 1.051 116.644 115.700 -0.179 0.000 2.356 513 S HA -0.199 4.271 4.470 -0.001 0.000 0.223 513 S C 1.948 176.506 174.600 -0.070 0.000 1.032 513 S CA 1.322 59.465 58.200 -0.094 0.000 1.005 513 S CB -0.182 62.971 63.200 -0.077 0.000 0.867 513 S HN 0.369 nan 8.310 nan 0.000 0.449 514 E N 0.695 120.846 120.200 -0.080 0.000 2.058 514 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 514 E C 1.937 178.509 176.600 -0.048 0.000 0.997 514 E CA 1.476 57.838 56.400 -0.063 0.000 0.801 514 E CB -0.055 29.605 29.700 -0.066 0.000 0.746 514 E HN 0.297 nan 8.360 nan 0.000 0.450 515 V N 1.166 121.070 119.914 -0.017 0.000 2.270 515 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 515 V C 2.465 178.595 176.094 0.060 0.000 1.043 515 V CA 1.480 63.810 62.300 0.051 0.000 1.014 515 V CB -0.426 31.552 31.823 0.259 0.000 0.645 515 V HN 0.343 nan 8.190 nan 0.000 0.447 516 L N -0.358 120.916 121.223 0.086 0.000 2.093 516 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 516 L C 2.528 179.423 176.870 0.040 0.000 1.085 516 L CA 1.509 56.406 54.840 0.095 0.000 0.755 516 L CB -0.611 41.505 42.059 0.095 0.000 0.904 516 L HN 0.400 nan 8.230 nan 0.000 0.435 517 E N 0.220 120.424 120.200 0.007 0.000 2.204 517 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 517 E C 2.107 178.702 176.600 -0.009 0.000 0.989 517 E CA 0.978 57.374 56.400 -0.005 0.000 0.824 517 E CB -0.050 29.638 29.700 -0.019 0.000 0.756 517 E HN 0.473 nan 8.360 nan 0.000 0.477 518 A N 0.902 123.710 122.820 -0.020 0.000 2.169 518 A HA 0.049 4.369 4.320 -0.001 0.000 0.212 518 A C 1.044 178.612 177.584 -0.025 0.000 1.153 518 A CA -0.024 51.993 52.037 -0.034 0.000 0.756 518 A CB 0.251 19.212 19.000 -0.065 0.000 0.813 518 A HN 0.005 nan 8.150 nan 0.000 0.471 519 V N 1.987 121.902 119.914 0.001 0.000 2.485 519 V HA 0.067 4.187 4.120 -0.001 0.000 0.287 519 V C 1.686 177.810 176.094 0.048 0.000 1.022 519 V CA 1.181 63.504 62.300 0.037 0.000 1.067 519 V CB 0.593 32.489 31.823 0.123 0.000 0.967 519 V HN 0.647 nan 8.190 nan 0.000 0.479 520 T N 0.849 115.431 114.554 0.046 0.000 3.069 520 T HA 0.191 4.540 4.350 -0.001 0.000 0.252 520 T C 0.448 175.183 174.700 0.059 0.000 1.053 520 T CA -0.378 61.746 62.100 0.040 0.000 0.964 520 T CB 0.031 68.912 68.868 0.022 0.000 1.005 520 T HN 0.553 nan 8.240 nan 0.000 0.532 521 E N 2.311 122.571 120.200 0.101 0.000 2.414 521 E HA 0.242 4.591 4.350 -0.001 0.000 0.263 521 E C 0.183 176.817 176.600 0.056 0.000 1.000 521 E CA 0.147 56.606 56.400 0.098 0.000 0.914 521 E CB 0.473 30.268 29.700 0.157 0.000 0.948 521 E HN 0.504 nan 8.360 nan 0.000 0.444 522 E N 3.653 123.877 120.200 0.040 0.000 2.392 522 E HA 0.012 4.361 4.350 -0.001 0.000 0.256 522 E C -1.526 175.087 176.600 0.021 0.000 1.145 522 E CA -1.480 54.935 56.400 0.026 0.000 0.929 522 E CB 0.366 30.082 29.700 0.026 0.000 0.998 522 E HN 0.339 nan 8.360 nan 0.000 0.442 523 P HA -0.191 nan 4.420 nan 0.000 0.216 523 P C 0.494 177.865 177.300 0.118 0.000 1.153 523 P CA 1.382 64.507 63.100 0.041 0.000 0.858 523 P CB 0.242 31.977 31.700 0.059 0.000 0.789 524 E N -0.569 119.676 120.200 0.074 0.000 2.110 524 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 524 E C 1.734 178.357 176.600 0.039 0.000 0.988 524 E CA 1.258 57.688 56.400 0.050 0.000 0.804 524 E CB -0.760 28.951 29.700 0.018 0.000 0.745 524 E HN 0.327 nan 8.360 nan 0.000 0.458 525 D N 0.184 120.603 120.400 0.032 0.000 2.117 525 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 525 D C 1.885 178.183 176.300 -0.003 0.000 0.982 525 D CA 0.726 54.738 54.000 0.019 0.000 0.828 525 D CB -0.075 40.743 40.800 0.030 0.000 0.967 525 D HN 0.141 nan 8.370 nan 0.000 0.464 526 I N 0.945 121.513 120.570 -0.004 0.000 2.226 526 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 526 I C 2.566 178.747 176.117 0.106 0.000 1.100 526 I CA 0.804 62.077 61.300 -0.045 0.000 1.374 526 I CB -1.085 36.861 38.000 -0.089 0.000 1.057 526 I HN -0.041 nan 8.210 nan 0.000 0.413 527 S N 0.911 116.740 115.700 0.215 0.000 2.359 527 S HA -0.222 4.248 4.470 -0.001 0.000 0.224 527 S C 1.699 176.318 174.600 0.030 0.000 1.035 527 S CA 1.888 60.164 58.200 0.125 0.000 1.018 527 S CB -0.187 63.026 63.200 0.022 0.000 0.876 527 S HN 0.363 nan 8.310 nan 0.000 0.448 528 D N 1.130 121.537 120.400 0.012 0.000 2.104 528 D HA -0.078 4.562 4.640 -0.001 0.000 0.194 528 D C 1.887 178.201 176.300 0.023 0.000 0.994 528 D CA 1.348 55.351 54.000 0.004 0.000 0.830 528 D CB -0.472 40.330 40.800 0.002 0.000 0.959 528 D HN 0.483 nan 8.370 nan 0.000 0.452 529 I N 0.236 120.812 120.570 0.009 0.000 2.142 529 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 529 I C 2.417 178.562 176.117 0.046 0.000 1.078 529 I CA 0.697 62.012 61.300 0.024 0.000 1.343 529 I CB -0.167 37.777 38.000 -0.095 0.000 1.046 529 I HN -0.102 nan 8.210 nan 0.000 0.405 530 V N 0.865 120.794 119.914 0.025 0.000 2.427 530 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 530 V C 2.288 178.384 176.094 0.003 0.000 1.051 530 V CA 1.667 63.968 62.300 0.000 0.000 1.048 530 V CB -0.406 31.440 31.823 0.038 0.000 0.666 530 V HN 0.331 nan 8.190 nan 0.000 0.456 531 I N 1.113 121.715 120.570 0.053 0.000 2.226 531 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 531 I C 2.743 178.914 176.117 0.090 0.000 1.100 531 I CA 1.839 63.207 61.300 0.114 0.000 1.374 531 I CB -0.433 37.656 38.000 0.148 0.000 1.057 531 I HN 0.506 nan 8.210 nan 0.000 0.413 532 S N 1.273 117.012 115.700 0.064 0.000 2.383 532 S HA -0.178 4.292 4.470 -0.001 0.000 0.229 532 S C 1.989 176.615 174.600 0.043 0.000 1.030 532 S CA 1.098 59.332 58.200 0.057 0.000 1.002 532 S CB -0.868 62.370 63.200 0.062 0.000 0.829 532 S HN 0.427 nan 8.310 nan 0.000 0.467 533 L N 0.665 121.891 121.223 0.005 0.000 2.056 533 L HA 0.016 4.355 4.340 -0.001 0.000 0.207 533 L C 2.671 179.556 176.870 0.025 0.000 1.078 533 L CA 1.235 56.053 54.840 -0.036 0.000 0.749 533 L CB -0.626 41.264 42.059 -0.282 0.000 0.901 533 L HN 0.306 nan 8.230 nan 0.000 0.433 534 I N -0.631 119.929 120.570 -0.015 0.000 2.163 534 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 534 I C 2.628 178.790 176.117 0.075 0.000 1.085 534 I CA 1.354 62.664 61.300 0.017 0.000 1.347 534 I CB -0.303 37.726 38.000 0.048 0.000 1.044 534 I HN 0.187 nan 8.210 nan 0.000 0.408 535 S N 0.462 116.204 115.700 0.070 0.000 2.368 535 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 535 S C 2.198 176.820 174.600 0.037 0.000 1.030 535 S CA 1.706 59.937 58.200 0.051 0.000 0.999 535 S CB -0.372 62.854 63.200 0.044 0.000 0.844 535 S HN 0.646 nan 8.310 nan 0.000 0.459 536 S N 0.677 116.396 115.700 0.033 0.000 2.368 536 S HA -0.110 4.360 4.470 -0.001 0.000 0.224 536 S C 1.725 176.285 174.600 -0.067 0.000 1.029 536 S CA 0.950 59.132 58.200 -0.030 0.000 0.988 536 S CB -0.813 62.353 63.200 -0.057 0.000 0.838 536 S HN 0.521 nan 8.310 nan 0.000 0.462 537 Y N 1.841 122.138 120.300 -0.004 0.000 2.263 537 Y HA 0.149 4.699 4.550 -0.001 0.000 0.292 537 Y C 2.890 178.844 175.900 0.091 0.000 1.130 537 Y CA 1.242 59.380 58.100 0.063 0.000 1.179 537 Y CB -0.316 38.118 38.460 -0.042 0.000 0.998 537 Y HN 0.215 nan 8.280 nan 0.000 0.532 538 R N 0.282 120.877 120.500 0.159 0.000 2.105 538 R HA -0.168 4.172 4.340 -0.001 0.000 0.239 538 R C 2.293 178.620 176.300 0.045 0.000 1.135 538 R CA 1.683 57.842 56.100 0.098 0.000 0.967 538 R CB -0.319 30.015 30.300 0.058 0.000 0.861 538 R HN 0.374 nan 8.270 nan 0.000 0.442 539 S N -0.861 114.840 115.700 0.003 0.000 2.481 539 S HA -0.093 4.377 4.470 -0.001 0.000 0.231 539 S C 1.827 176.359 174.600 -0.114 0.000 0.996 539 S CA 0.527 58.696 58.200 -0.052 0.000 0.942 539 S CB -0.298 62.865 63.200 -0.062 0.000 0.768 539 S HN 0.603 nan 8.310 nan 0.000 0.520 540 C N -0.939 118.286 119.300 -0.126 0.000 3.125 540 C HA 0.586 5.046 4.460 -0.001 0.000 0.284 540 C C 1.839 176.651 174.990 -0.297 0.000 1.386 540 C CA -0.879 57.939 59.018 -0.333 0.000 1.763 540 C CB -1.769 25.659 27.740 -0.519 0.000 2.377 540 C HN 0.485 nan 8.230 nan 0.000 0.620 541 I N 2.074 122.626 120.570 -0.031 0.000 2.118 541 I HA -0.229 3.941 4.170 -0.001 0.000 0.241 541 I C 2.718 178.780 176.117 -0.091 0.000 1.070 541 I CA 1.804 63.142 61.300 0.064 0.000 1.327 541 I CB -0.195 37.896 38.000 0.153 0.000 1.034 541 I HN 0.374 nan 8.210 nan 0.000 0.405 542 K N 0.246 120.585 120.400 -0.101 0.000 2.002 542 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 542 K C 2.097 178.605 176.600 -0.153 0.000 1.048 542 K CA 1.661 57.889 56.287 -0.098 0.000 0.930 542 K CB -0.271 32.182 32.500 -0.079 0.000 0.714 542 K HN 0.318 nan 8.250 nan 0.000 0.438 543 E N 0.011 120.055 120.200 -0.259 0.000 2.118 543 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 543 E C 1.016 177.503 176.600 -0.189 0.000 0.992 543 E CA 1.278 57.503 56.400 -0.292 0.000 0.804 543 E CB 0.105 29.502 29.700 -0.505 0.000 0.741 543 E HN 0.321 nan 8.360 nan 0.000 0.458 544 Y N -0.171 119.939 120.300 -0.317 0.000 2.458 544 Y HA 0.330 4.879 4.550 -0.001 0.000 0.256 544 Y C 0.257 175.903 175.900 -0.422 0.000 1.159 544 Y CA -0.053 57.780 58.100 -0.445 0.000 1.261 544 Y CB 0.237 38.185 38.460 -0.853 0.000 1.119 544 Y HN -0.026 nan 8.280 nan 0.000 0.524 545 R N -0.967 119.448 120.500 -0.142 0.000 3.422 545 R HA -0.193 4.147 4.340 -0.001 0.000 0.267 545 R C -0.981 175.392 176.300 0.121 0.000 1.074 545 R CA 0.133 56.227 56.100 -0.010 0.000 0.718 545 R CB -2.592 27.721 30.300 0.021 0.000 1.157 545 R HN 0.018 nan 8.270 nan 0.000 0.440 546 F N 0.523 120.559 119.950 0.144 0.000 2.444 546 F HA 0.144 4.670 4.527 -0.001 0.000 0.331 546 F C 1.575 177.423 175.800 0.080 0.000 1.167 546 F CA -0.878 57.200 58.000 0.129 0.000 1.262 546 F CB 0.825 39.920 39.000 0.160 0.000 1.196 546 F HN -0.054 nan 8.300 nan 0.000 0.583 547 S N 1.410 117.275 115.700 0.275 0.000 2.399 547 S HA 0.095 4.564 4.470 -0.001 0.000 0.301 547 S C 1.148 175.817 174.600 0.115 0.000 1.093 547 S CA -0.531 57.757 58.200 0.146 0.000 1.077 547 S CB -0.055 63.200 63.200 0.092 0.000 0.980 547 S HN 0.739 nan 8.310 nan 0.000 0.494 548 E N 4.688 124.954 120.200 0.109 0.000 2.070 548 E HA -0.274 4.076 4.350 -0.001 0.000 0.197 548 E C 2.004 178.622 176.600 0.030 0.000 1.004 548 E CA 1.733 58.179 56.400 0.077 0.000 0.805 548 E CB -0.105 29.634 29.700 0.064 0.000 0.744 548 E HN 0.898 nan 8.360 nan 0.000 0.451 549 R N -0.184 120.331 120.500 0.025 0.000 2.241 549 R HA -0.083 4.257 4.340 -0.001 0.000 0.224 549 R C 2.093 178.385 176.300 -0.013 0.000 1.101 549 R CA 1.192 57.294 56.100 0.004 0.000 0.995 549 R CB -0.151 30.154 30.300 0.010 0.000 0.870 549 R HN 0.107 nan 8.270 nan 0.000 0.463 550 R N -0.293 120.199 120.500 -0.013 0.000 2.121 550 R HA 0.130 4.470 4.340 -0.001 0.000 0.206 550 R C 2.071 178.320 176.300 -0.085 0.000 1.094 550 R CA 0.285 56.363 56.100 -0.037 0.000 1.055 550 R CB -0.209 30.080 30.300 -0.019 0.000 0.964 550 R HN 0.099 nan 8.270 nan 0.000 0.473 551 I N 1.508 122.017 120.570 -0.101 0.000 2.252 551 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 551 I C 1.864 177.852 176.117 -0.215 0.000 1.102 551 I CA 1.423 62.594 61.300 -0.214 0.000 1.385 551 I CB -0.067 37.756 38.000 -0.295 0.000 1.064 551 I HN 0.081 nan 8.210 nan 0.000 0.414 552 L N 0.497 121.644 121.223 -0.126 0.000 2.056 552 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 552 L C -0.237 176.526 176.870 -0.178 0.000 1.078 552 L CA 1.158 55.918 54.840 -0.134 0.000 0.749 552 L CB -2.081 39.942 42.059 -0.060 0.000 0.901 552 L HN 0.188 nan 8.230 nan 0.000 0.433 553 P HA -0.178 nan 4.420 nan 0.000 0.217 553 P C 1.285 178.491 177.300 -0.156 0.000 1.150 553 P CA 1.103 64.109 63.100 -0.157 0.000 0.832 553 P CB 0.144 31.780 31.700 -0.106 0.000 0.787 554 E N -0.003 120.104 120.200 -0.155 0.000 2.051 554 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 554 E C 1.915 178.394 176.600 -0.202 0.000 0.991 554 E CA 1.281 57.594 56.400 -0.145 0.000 0.799 554 E CB -1.089 28.526 29.700 -0.141 0.000 0.748 554 E HN -0.010 nan 8.360 nan 0.000 0.449 555 I N 1.086 121.450 120.570 -0.343 0.000 2.179 555 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 555 I C 2.397 178.323 176.117 -0.317 0.000 1.088 555 I CA 1.462 62.460 61.300 -0.504 0.000 1.357 555 I CB -1.754 35.844 38.000 -0.669 0.000 1.051 555 I HN 0.213 nan 8.210 nan 0.000 0.409 556 A N 1.088 123.752 122.820 -0.261 0.000 1.940 556 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 556 A C 2.473 179.983 177.584 -0.123 0.000 1.176 556 A CA 2.356 54.254 52.037 -0.232 0.000 0.631 556 A CB -0.911 17.871 19.000 -0.364 0.000 0.814 556 A HN 0.583 nan 8.150 nan 0.000 0.446 557 S N -0.912 114.730 115.700 -0.095 0.000 2.507 557 S HA -0.116 4.353 4.470 -0.001 0.000 0.235 557 S C 1.626 176.254 174.600 0.047 0.000 0.988 557 S CA 1.634 59.826 58.200 -0.013 0.000 0.944 557 S CB -1.131 62.058 63.200 -0.018 0.000 0.762 557 S HN 0.511 nan 8.310 nan 0.000 0.526 558 T N 1.112 115.687 114.554 0.036 0.000 2.778 558 T HA -0.165 4.184 4.350 -0.001 0.000 0.269 558 T C 1.236 176.002 174.700 0.110 0.000 1.050 558 T CA 1.715 63.871 62.100 0.093 0.000 1.137 558 T CB -0.672 68.250 68.868 0.089 0.000 0.860 558 T HN 0.656 nan 8.240 nan 0.000 0.468 559 Y N 1.948 122.233 120.300 -0.026 0.000 2.097 559 Y HA -0.114 4.436 4.550 -0.000 0.000 0.282 559 Y C 2.579 178.483 175.900 0.007 0.000 1.152 559 Y CA 1.525 59.612 58.100 -0.022 0.000 1.136 559 Y CB -0.890 37.548 38.460 -0.036 0.000 0.975 559 Y HN 0.178 nan 8.280 nan 0.000 0.498 560 G N -0.711 108.156 108.800 0.111 0.000 2.422 560 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 560 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 560 G C 1.691 176.595 174.900 0.007 0.000 1.146 560 G CA 1.306 46.421 45.100 0.026 0.000 0.769 560 G HN 0.387 nan 8.290 nan 0.000 0.547 561 V N 0.967 120.915 119.914 0.057 0.000 2.295 561 V HA -0.127 3.993 4.120 -0.001 0.000 0.246 561 V C 2.888 179.048 176.094 0.110 0.000 1.049 561 V CA 1.496 63.859 62.300 0.104 0.000 1.024 561 V CB -0.430 31.488 31.823 0.158 0.000 0.648 561 V HN 0.345 nan 8.190 nan 0.000 0.447 562 L N -0.866 120.401 121.223 0.073 0.000 2.201 562 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 562 L C 2.000 178.868 176.870 -0.003 0.000 1.105 562 L CA 1.179 56.068 54.840 0.082 0.000 0.775 562 L CB -0.301 41.789 42.059 0.052 0.000 0.913 562 L HN 0.303 nan 8.230 nan 0.000 0.440 563 L N -0.369 120.783 121.223 -0.119 0.000 2.611 563 L HA 0.071 4.411 4.340 -0.001 0.000 0.229 563 L C 0.525 177.359 176.870 -0.061 0.000 1.137 563 L CA -0.112 54.645 54.840 -0.139 0.000 0.901 563 L CB -0.353 41.524 42.059 -0.302 0.000 1.098 563 L HN 0.351 nan 8.230 nan 0.000 0.456 564 N N 1.179 119.871 118.700 -0.013 0.000 2.735 564 N HA -0.237 4.502 4.740 -0.001 0.000 0.248 564 N C -0.603 174.906 175.510 -0.001 0.000 1.083 564 N CA 0.739 53.793 53.050 0.006 0.000 0.703 564 N CB -0.859 37.630 38.487 0.003 0.000 1.005 564 N HN 0.339 nan 8.380 nan 0.000 0.550 565 D N -1.532 118.866 120.400 -0.003 0.000 2.328 565 D HA 0.337 4.976 4.640 -0.001 0.000 0.243 565 D C -2.201 174.113 176.300 0.023 0.000 1.324 565 D CA -1.491 52.514 54.000 0.007 0.000 0.966 565 D CB 1.167 41.968 40.800 0.002 0.000 1.324 565 D HN -0.011 nan 8.370 nan 0.000 0.549 566 P HA -0.075 nan 4.420 nan 0.000 0.230 566 P C 1.030 178.352 177.300 0.036 0.000 1.158 566 P CA 0.827 63.949 63.100 0.037 0.000 0.769 566 P CB 0.169 31.889 31.700 0.033 0.000 0.807 567 Q N -1.456 118.365 119.800 0.034 0.000 2.356 567 Q HA 0.089 4.428 4.340 -0.001 0.000 0.205 567 Q C 0.447 176.477 176.000 0.049 0.000 0.901 567 Q CA -0.166 55.657 55.803 0.033 0.000 0.938 567 Q CB -0.369 28.384 28.738 0.025 0.000 1.081 567 Q HN 0.152 nan 8.270 nan 0.000 0.517 568 L N 2.827 124.092 121.223 0.071 0.000 2.410 568 L HA 0.163 4.503 4.340 -0.001 0.000 0.273 568 L C -0.448 176.518 176.870 0.161 0.000 1.144 568 L CA 0.569 55.480 54.840 0.118 0.000 0.863 568 L CB 0.599 42.736 42.059 0.131 0.000 1.140 568 L HN 0.017 nan 8.230 nan 0.000 0.463 569 K N 4.840 125.310 120.400 0.116 0.000 2.168 569 K HA 0.495 4.814 4.320 -0.001 0.000 0.239 569 K C -0.591 175.975 176.600 -0.056 0.000 0.999 569 K CA -0.959 55.350 56.287 0.037 0.000 0.900 569 K CB 1.346 33.845 32.500 -0.002 0.000 1.111 569 K HN 0.474 nan 8.250 nan 0.000 0.452 570 I N 4.257 124.670 120.570 -0.262 0.000 2.436 570 I HA 0.067 4.237 4.170 -0.001 0.000 0.289 570 I C -1.925 174.098 176.117 -0.158 0.000 1.083 570 I CA -1.882 59.084 61.300 -0.557 0.000 1.372 570 I CB 0.445 38.210 38.000 -0.392 0.000 1.408 570 I HN 0.217 nan 8.210 nan 0.000 0.516 571 P HA 0.167 nan 4.420 nan 0.000 0.276 571 P C -0.664 176.579 177.300 -0.094 0.000 1.253 571 P CA 0.021 63.083 63.100 -0.063 0.000 0.766 571 P CB 1.207 32.888 31.700 -0.032 0.000 0.845 572 V N 0.641 120.519 119.914 -0.061 0.000 3.182 572 V HA 0.800 4.920 4.120 -0.001 0.000 0.308 572 V C -0.072 175.981 176.094 -0.068 0.000 1.240 572 V CA -1.081 61.133 62.300 -0.143 0.000 1.063 572 V CB 1.511 33.221 31.823 -0.187 0.000 1.076 572 V HN 0.602 nan 8.190 nan 0.000 0.446 573 S N 0.723 116.389 115.700 -0.057 0.000 2.693 573 S HA 0.718 5.188 4.470 -0.001 0.000 0.276 573 S C 1.261 175.872 174.600 0.018 0.000 1.192 573 S CA 0.212 58.406 58.200 -0.010 0.000 0.994 573 S CB 1.627 64.822 63.200 -0.008 0.000 1.012 573 S HN 1.770 nan 8.310 nan 0.000 0.550 574 R N 1.051 121.554 120.500 0.005 0.000 2.075 574 R HA 0.076 4.416 4.340 -0.001 0.000 0.232 574 R C 2.308 178.600 176.300 -0.013 0.000 1.126 574 R CA 1.869 57.965 56.100 -0.007 0.000 0.963 574 R CB -1.679 28.617 30.300 -0.007 0.000 0.858 574 R HN 0.850 nan 8.270 nan 0.000 0.435 575 R N -1.303 119.200 120.500 0.004 0.000 2.115 575 R HA -0.018 4.322 4.340 -0.001 0.000 0.230 575 R C 2.106 178.405 176.300 -0.002 0.000 1.111 575 R CA 1.538 57.636 56.100 -0.003 0.000 0.976 575 R CB -0.422 29.883 30.300 0.008 0.000 0.870 575 R HN 0.532 nan 8.270 nan 0.000 0.445 576 F N 0.576 120.450 119.950 -0.126 0.000 2.146 576 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 576 F C 1.761 177.429 175.800 -0.221 0.000 1.096 576 F CA 1.113 59.011 58.000 -0.169 0.000 1.275 576 F CB -0.329 38.549 39.000 -0.204 0.000 1.008 576 F HN 0.022 nan 8.300 nan 0.000 0.480 577 L N 0.657 121.735 121.223 -0.243 0.000 2.083 577 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 577 L C 1.850 178.562 176.870 -0.263 0.000 1.083 577 L CA 1.923 56.561 54.840 -0.338 0.000 0.752 577 L CB -1.012 40.943 42.059 -0.174 0.000 0.899 577 L HN 0.043 nan 8.230 nan 0.000 0.433 578 D N -1.014 119.280 120.400 -0.176 0.000 2.117 578 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 578 D C 2.310 178.511 176.300 -0.166 0.000 0.987 578 D CA 1.021 54.941 54.000 -0.133 0.000 0.829 578 D CB 0.065 40.815 40.800 -0.083 0.000 0.961 578 D HN 0.108 nan 8.370 nan 0.000 0.460 579 K N -0.070 120.197 120.400 -0.222 0.000 2.097 579 K HA 0.005 4.325 4.320 -0.001 0.000 0.206 579 K C 2.303 178.741 176.600 -0.271 0.000 1.049 579 K CA 0.389 56.540 56.287 -0.228 0.000 0.933 579 K CB -0.648 31.710 32.500 -0.237 0.000 0.717 579 K HN 0.328 nan 8.250 nan 0.000 0.442 580 L N -0.637 120.345 121.223 -0.401 0.000 2.376 580 L HA 0.142 4.482 4.340 -0.001 0.000 0.219 580 L C 1.531 178.297 176.870 -0.173 0.000 1.133 580 L CA 0.835 55.484 54.840 -0.318 0.000 0.816 580 L CB -0.504 41.299 42.059 -0.426 0.000 0.933 580 L HN 0.571 nan 8.230 nan 0.000 0.449 581 G N 0.691 109.399 108.800 -0.154 0.000 2.212 581 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.255 581 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.255 581 G C 0.279 175.142 174.900 -0.060 0.000 1.062 581 G CA 0.080 45.126 45.100 -0.091 0.000 0.815 581 G HN 0.345 nan 8.290 nan 0.000 0.497 582 L N 0.499 121.683 121.223 -0.065 0.000 3.267 582 L HA 0.209 4.549 4.340 -0.001 0.000 0.289 582 L C 2.115 178.983 176.870 -0.003 0.000 1.260 582 L CA 0.599 55.431 54.840 -0.012 0.000 1.034 582 L CB 0.537 42.620 42.059 0.039 0.000 1.413 582 L HN 0.360 nan 8.230 nan 0.000 0.594 583 S N -0.789 114.894 115.700 -0.028 0.000 2.522 583 S HA 0.002 4.472 4.470 -0.001 0.000 0.227 583 S C 1.663 176.262 174.600 -0.002 0.000 0.986 583 S CA 0.298 58.488 58.200 -0.017 0.000 0.929 583 S CB -0.046 63.135 63.200 -0.032 0.000 0.769 583 S HN 0.456 nan 8.310 nan 0.000 0.529 584 R N 0.670 121.169 120.500 -0.002 0.000 2.437 584 R HA 0.331 4.671 4.340 -0.001 0.000 0.257 584 R C 0.156 176.461 176.300 0.009 0.000 0.927 584 R CA 0.002 56.104 56.100 0.003 0.000 1.078 584 R CB 0.550 30.848 30.300 -0.003 0.000 1.161 584 R HN 0.321 nan 8.270 nan 0.000 0.529 585 S N 1.696 117.406 115.700 0.016 0.000 2.525 585 S HA 0.229 4.698 4.470 -0.001 0.000 0.278 585 S C -1.515 173.099 174.600 0.025 0.000 1.234 585 S CA -1.776 56.436 58.200 0.019 0.000 1.058 585 S CB 1.145 64.359 63.200 0.023 0.000 0.983 585 S HN -0.013 nan 8.310 nan 0.000 0.495 586 P HA 0.006 nan 4.420 nan 0.000 0.225 586 P C 1.369 178.676 177.300 0.011 0.000 1.156 586 P CA 0.832 63.941 63.100 0.014 0.000 0.787 586 P CB 0.008 31.713 31.700 0.009 0.000 0.802 587 I N 0.103 120.679 120.570 0.011 0.000 2.226 587 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 587 I C 2.679 178.800 176.117 0.006 0.000 1.100 587 I CA 1.756 63.056 61.300 -0.000 0.000 1.374 587 I CB -1.293 36.709 38.000 0.005 0.000 1.057 587 I HN -0.009 nan 8.210 nan 0.000 0.413 588 G N 0.774 109.610 108.800 0.059 0.000 2.418 588 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 588 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 588 G C 1.711 176.700 174.900 0.149 0.000 1.158 588 G CA 0.712 45.908 45.100 0.159 0.000 0.771 588 G HN 0.306 nan 8.290 nan 0.000 0.545 589 K N 0.541 120.989 120.400 0.079 0.000 2.147 589 K HA 0.092 4.411 4.320 -0.001 0.000 0.205 589 K C 2.604 179.215 176.600 0.018 0.000 1.049 589 K CA 1.127 57.449 56.287 0.060 0.000 0.936 589 K CB -0.219 32.303 32.500 0.037 0.000 0.722 589 K HN 0.229 nan 8.250 nan 0.000 0.446 590 A N 0.262 123.071 122.820 -0.019 0.000 2.067 590 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 590 A C 1.842 179.348 177.584 -0.131 0.000 1.156 590 A CA 0.960 52.963 52.037 -0.056 0.000 0.683 590 A CB -0.197 18.770 19.000 -0.055 0.000 0.808 590 A HN 0.305 nan 8.150 nan 0.000 0.455 591 M N -2.157 117.303 119.600 -0.233 0.000 2.552 591 M HA 0.286 4.766 4.480 -0.001 0.000 0.264 591 M C -0.584 175.321 176.300 -0.658 0.000 1.159 591 M CA 0.591 55.557 55.300 -0.556 0.000 1.176 591 M CB 0.353 32.395 32.600 -0.929 0.000 1.327 591 M HN 0.272 nan 8.290 nan 0.000 0.481 592 F N -0.052 119.884 119.950 -0.024 0.000 2.577 592 F HA 0.443 4.969 4.527 -0.001 0.000 0.318 592 F C -0.163 175.624 175.800 -0.022 0.000 1.065 592 F CA -1.465 56.517 58.000 -0.030 0.000 0.929 592 F CB 1.198 40.204 39.000 0.009 0.000 1.237 592 F HN -0.173 nan 8.300 nan 0.000 0.468 593 E N 2.420 122.724 120.200 0.174 0.000 2.165 593 E HA 0.360 4.709 4.350 -0.001 0.000 0.266 593 E C -0.887 175.761 176.600 0.079 0.000 0.889 593 E CA -0.598 55.860 56.400 0.096 0.000 0.756 593 E CB 0.992 30.726 29.700 0.057 0.000 1.131 593 E HN 0.448 nan 8.360 nan 0.000 0.411 594 I N 5.321 125.927 120.570 0.062 0.000 2.501 594 I HA 0.030 4.200 4.170 -0.001 0.000 0.305 594 I C 0.677 176.805 176.117 0.019 0.000 1.197 594 I CA 0.521 61.841 61.300 0.034 0.000 1.793 594 I CB -0.843 37.173 38.000 0.027 0.000 1.521 594 I HN 0.450 nan 8.210 nan 0.000 0.843 595 R N 3.778 124.285 120.500 0.012 0.000 3.657 595 R HA 0.280 4.620 4.340 -0.001 0.000 0.220 595 R C 0.264 176.560 176.300 -0.006 0.000 1.548 595 R CA 0.032 56.136 56.100 0.005 0.000 1.465 595 R CB -0.253 30.052 30.300 0.007 0.000 1.330 595 R HN 0.655 nan 8.270 nan 0.000 0.707 596 D N 0.000 120.398 120.400 -0.004 0.000 6.856 596 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 596 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 596 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 596 D HN 0.000 nan 8.370 nan 0.000 0.683