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 3kx4_1_B DATA FIRST_RESID 2 DATA SEQUENCE IKEMPQPKTF GELKNLPLLN TDKPVQALMK IADELGEIFK FEAPGRVTRY DATA SEQUENCE LSSQRLIKEA CDESRFDKNL SQALKFVRDF AGDGLFTSWT HEKNWKKAHN DATA SEQUENCE ILLPSFSQQA MKGYHAMMVD IAVQLVQKWE RLNADEHIEV PEDMTRLTLD DATA SEQUENCE TIGLCGFNYR FNSFYRDQPH PFITSMVRAL DEAMNKLQRA NPDDPAYDEN DATA SEQUENCE KRQFQEDIKV MNDLVDKIIA DRKASGEQSD DLLTHMLNGK DPETGEPLDD DATA SEQUENCE ENIRYQIITF LIAGHETTSG LLSFALYFLV KNPHVLQKAA EEAARVLVDP DATA SEQUENCE VPSYKQVKQL KYVGMVLNEA LRLWPTAPAF SLYAKEDTVL GGEYPLEKGD DATA SEQUENCE ELMVLIPQLH RDKTIWGDDV EEFRPERFEN PSAIPQHAFK PFGNGQRACE DATA SEQUENCE GQQFALHEAT LVLGMMLKHF DFEDHTNYEL DIKETLTLKP EGFVVKAKSK DATA SEQUENCE KIPL 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.054 176.117 -0.105 0.000 1.063 2 I CA 0.000 61.230 61.300 -0.117 0.000 1.566 2 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 3 K N 4.550 124.858 120.400 -0.155 0.000 2.443 3 K HA 0.560 4.893 4.320 0.022 0.000 0.251 3 K C -0.734 175.909 176.600 0.072 0.000 0.972 3 K CA -0.624 55.622 56.287 -0.068 0.000 0.833 3 K CB 2.505 34.932 32.500 -0.121 0.000 1.317 3 K HN 0.626 nan 8.250 nan 0.000 0.441 4 E N 2.746 123.016 120.200 0.118 0.000 2.354 4 E HA 0.024 4.387 4.350 0.022 0.000 0.269 4 E C -0.580 176.184 176.600 0.273 0.000 1.036 4 E CA -0.200 56.296 56.400 0.161 0.000 0.876 4 E CB 0.836 30.590 29.700 0.091 0.000 1.009 4 E HN 0.487 nan 8.360 nan 0.000 0.416 5 M N 5.524 125.262 119.600 0.229 0.000 2.188 5 M HA 0.189 4.682 4.480 0.022 0.000 0.354 5 M C -2.199 174.136 176.300 0.058 0.000 1.342 5 M CA -1.466 53.877 55.300 0.073 0.000 1.117 5 M CB 0.719 33.268 32.600 -0.086 0.000 1.670 5 M HN 0.192 nan 8.290 nan 0.000 0.466 6 P HA -0.066 nan 4.420 nan 0.000 0.266 6 P C -1.721 175.643 177.300 0.108 0.000 1.186 6 P CA 0.349 63.496 63.100 0.079 0.000 0.767 6 P CB 0.360 32.116 31.700 0.093 0.000 0.820 7 Q N 2.532 122.382 119.800 0.083 0.000 2.386 7 Q HA 0.398 4.751 4.340 0.022 0.000 0.274 7 Q C -2.858 173.146 176.000 0.006 0.000 1.011 7 Q CA -1.864 53.995 55.803 0.095 0.000 0.867 7 Q CB 1.722 30.493 28.738 0.055 0.000 1.409 7 Q HN 0.156 nan 8.270 nan 0.000 0.395 8 P HA 0.136 nan 4.420 nan 0.000 0.277 8 P C -1.224 176.006 177.300 -0.116 0.000 1.276 8 P CA -0.526 62.527 63.100 -0.078 0.000 0.788 8 P CB 0.432 32.094 31.700 -0.063 0.000 1.114 9 K N 0.395 120.706 120.400 -0.149 0.000 2.448 9 K HA 0.207 4.540 4.320 0.022 0.000 0.278 9 K C -0.206 176.087 176.600 -0.513 0.000 1.009 9 K CA 0.221 56.300 56.287 -0.345 0.000 0.995 9 K CB -0.615 31.638 32.500 -0.411 0.000 0.917 9 K HN 0.600 nan 8.250 nan 0.000 0.481 10 T N 0.769 114.995 114.554 -0.546 0.000 2.934 10 T HA 0.543 4.906 4.350 0.022 0.000 0.283 10 T C -0.257 173.990 174.700 -0.756 0.000 1.005 10 T CA -0.683 61.144 62.100 -0.454 0.000 1.041 10 T CB 0.494 69.225 68.868 -0.228 0.000 1.042 10 T HN 0.327 nan 8.240 nan 0.000 0.505 11 F N 1.350 121.268 119.950 -0.053 0.000 2.550 11 F HA 0.567 5.107 4.527 0.022 0.000 0.348 11 F C 1.455 177.238 175.800 -0.029 0.000 1.219 11 F CA -0.339 57.640 58.000 -0.035 0.000 1.203 11 F CB 0.457 39.439 39.000 -0.030 0.000 1.436 11 F HN 1.234 nan 8.300 nan 0.000 0.541 12 G N 2.011 110.836 108.800 0.042 0.000 2.614 12 G HA2 -0.388 3.585 3.960 0.022 0.000 0.303 12 G HA3 -0.388 3.585 3.960 0.022 0.000 0.303 12 G C 1.387 176.305 174.900 0.030 0.000 1.270 12 G CA 0.669 45.787 45.100 0.029 0.000 0.988 12 G HN 0.582 nan 8.290 nan 0.000 0.551 13 E N 1.159 121.379 120.200 0.032 0.000 2.401 13 E HA -0.047 4.316 4.350 0.022 0.000 0.199 13 E C 2.541 179.162 176.600 0.035 0.000 1.023 13 E CA 1.527 57.942 56.400 0.026 0.000 0.859 13 E CB -0.254 29.459 29.700 0.023 0.000 0.780 13 E HN 0.681 nan 8.360 nan 0.000 0.523 14 L N -0.144 121.116 121.223 0.061 0.000 2.313 14 L HA -0.044 4.309 4.340 0.022 0.000 0.214 14 L C 0.972 177.880 176.870 0.063 0.000 1.119 14 L CA 0.306 55.188 54.840 0.070 0.000 0.809 14 L CB -0.371 41.744 42.059 0.094 0.000 0.933 14 L HN -0.051 nan 8.230 nan 0.000 0.449 15 K N 0.012 120.441 120.400 0.049 0.000 1.941 15 K HA -0.320 4.013 4.320 0.022 0.000 0.187 15 K C 0.677 177.272 176.600 -0.009 0.000 1.490 15 K CA 2.065 58.337 56.287 -0.025 0.000 0.446 15 K CB -1.282 31.176 32.500 -0.070 0.000 0.688 15 K HN 0.217 nan 8.250 nan 0.000 0.803 16 N N 1.144 119.713 118.700 -0.217 0.000 2.398 16 N HA 0.041 4.794 4.740 0.022 0.000 0.188 16 N C 1.378 176.831 175.510 -0.096 0.000 1.122 16 N CA 0.231 53.103 53.050 -0.296 0.000 0.866 16 N CB 0.044 37.919 38.487 -1.020 0.000 0.970 16 N HN 0.265 nan 8.380 nan 0.000 0.462 17 L N 1.889 123.115 121.223 0.005 0.000 2.079 17 L HA -0.049 4.304 4.340 0.022 0.000 0.210 17 L C -1.054 175.890 176.870 0.123 0.000 1.081 17 L CA 1.911 56.840 54.840 0.148 0.000 0.752 17 L CB -0.886 41.238 42.059 0.108 0.000 0.896 17 L HN 0.054 nan 8.230 nan 0.000 0.433 18 P HA -0.120 nan 4.420 nan 0.000 0.225 18 P C 1.782 179.054 177.300 -0.046 0.000 1.148 18 P CA 1.165 64.209 63.100 -0.093 0.000 0.779 18 P CB -0.030 31.443 31.700 -0.379 0.000 0.780 19 L N -1.879 119.399 121.223 0.090 0.000 2.395 19 L HA 0.019 4.372 4.340 0.022 0.000 0.218 19 L C 1.188 178.142 176.870 0.140 0.000 1.130 19 L CA 0.498 55.419 54.840 0.136 0.000 0.826 19 L CB -0.277 41.924 42.059 0.236 0.000 0.941 19 L HN -0.019 nan 8.230 nan 0.000 0.451 20 L N 2.226 123.556 121.223 0.179 0.000 2.719 20 L HA 0.180 4.533 4.340 0.022 0.000 0.236 20 L C -0.191 176.714 176.870 0.059 0.000 1.221 20 L CA -0.293 54.608 54.840 0.102 0.000 1.048 20 L CB 0.026 42.155 42.059 0.117 0.000 1.364 20 L HN 0.284 nan 8.230 nan 0.000 0.447 21 N N -0.312 118.404 118.700 0.026 0.000 3.025 21 N HA 0.119 4.872 4.740 0.022 0.000 0.315 21 N C -0.304 175.207 175.510 0.002 0.000 1.511 21 N CA -0.279 52.777 53.050 0.010 0.000 1.097 21 N CB 0.977 39.458 38.487 -0.011 0.000 1.395 21 N HN 0.179 nan 8.380 nan 0.000 0.511 22 T N -1.611 112.946 114.554 0.005 0.000 2.894 22 T HA 0.237 4.600 4.350 0.022 0.000 0.309 22 T C -0.793 173.906 174.700 -0.002 0.000 1.208 22 T CA -0.561 61.537 62.100 -0.003 0.000 1.016 22 T CB 1.254 70.116 68.868 -0.010 0.000 1.192 22 T HN -0.011 nan 8.240 nan 0.000 0.491 23 D N 2.136 122.532 120.400 -0.005 0.000 2.328 23 D HA 0.165 4.818 4.640 0.022 0.000 0.226 23 D C 0.190 176.485 176.300 -0.008 0.000 1.066 23 D CA 0.525 54.523 54.000 -0.003 0.000 0.861 23 D CB 0.382 41.180 40.800 -0.003 0.000 0.912 23 D HN 0.455 nan 8.370 nan 0.000 0.521 24 K N 0.988 121.379 120.400 -0.015 0.000 3.022 24 K HA 0.165 4.498 4.320 0.022 0.000 0.178 24 K C -1.904 174.683 176.600 -0.022 0.000 1.089 24 K CA -1.189 55.086 56.287 -0.019 0.000 0.916 24 K CB 2.028 34.509 32.500 -0.031 0.000 1.159 24 K HN -0.091 nan 8.250 nan 0.000 0.592 25 P HA -0.118 nan 4.420 nan 0.000 0.219 25 P C 1.386 178.637 177.300 -0.081 0.000 1.150 25 P CA 0.734 63.797 63.100 -0.061 0.000 0.814 25 P CB 0.303 31.966 31.700 -0.060 0.000 0.787 26 V N 0.578 120.470 119.914 -0.036 0.000 2.343 26 V HA -0.239 3.894 4.120 0.022 0.000 0.247 26 V C 2.794 178.894 176.094 0.010 0.000 1.051 26 V CA 1.923 64.210 62.300 -0.021 0.000 1.036 26 V CB -1.356 30.492 31.823 0.041 0.000 0.654 26 V HN 0.126 nan 8.190 nan 0.000 0.451 27 Q N -0.396 119.429 119.800 0.041 0.000 2.119 27 Q HA -0.101 4.252 4.340 0.022 0.000 0.201 27 Q C 2.388 178.401 176.000 0.021 0.000 0.972 27 Q CA 1.559 57.407 55.803 0.077 0.000 0.847 27 Q CB -0.384 28.389 28.738 0.058 0.000 0.903 27 Q HN 0.679 nan 8.270 nan 0.000 0.433 28 A N 0.686 123.493 122.820 -0.021 0.000 1.902 28 A HA -0.151 4.182 4.320 0.022 0.000 0.217 28 A C 2.005 179.539 177.584 -0.084 0.000 1.181 28 A CA 1.090 53.100 52.037 -0.046 0.000 0.623 28 A CB -0.559 18.409 19.000 -0.053 0.000 0.818 28 A HN 0.293 nan 8.150 nan 0.000 0.443 29 L N -1.286 119.860 121.223 -0.129 0.000 2.156 29 L HA -0.135 4.218 4.340 0.022 0.000 0.208 29 L C 2.766 179.608 176.870 -0.048 0.000 1.095 29 L CA 1.086 55.825 54.840 -0.167 0.000 0.770 29 L CB -0.403 41.428 42.059 -0.380 0.000 0.914 29 L HN 0.394 nan 8.230 nan 0.000 0.439 30 M N -0.497 119.088 119.600 -0.025 0.000 2.117 30 M HA -0.233 4.260 4.480 0.022 0.000 0.262 30 M C 2.187 178.484 176.300 -0.004 0.000 1.065 30 M CA 1.865 57.171 55.300 0.009 0.000 1.114 30 M CB -0.257 32.361 32.600 0.030 0.000 1.361 30 M HN 0.086 nan 8.290 nan 0.000 0.408 31 K N 0.289 120.677 120.400 -0.021 0.000 2.103 31 K HA -0.019 4.314 4.320 0.022 0.000 0.204 31 K C 1.745 178.295 176.600 -0.082 0.000 1.052 31 K CA 1.078 57.346 56.287 -0.032 0.000 0.945 31 K CB -0.190 32.297 32.500 -0.023 0.000 0.722 31 K HN 0.307 nan 8.250 nan 0.000 0.443 32 I N 1.260 121.740 120.570 -0.149 0.000 2.226 32 I HA -0.283 3.900 4.170 0.022 0.000 0.245 32 I C 2.499 178.405 176.117 -0.352 0.000 1.100 32 I CA 1.125 62.231 61.300 -0.322 0.000 1.374 32 I CB -0.391 37.287 38.000 -0.537 0.000 1.057 32 I HN 0.155 nan 8.210 nan 0.000 0.413 33 A N 0.320 123.063 122.820 -0.129 0.000 1.972 33 A HA -0.231 4.102 4.320 0.022 0.000 0.219 33 A C 1.918 179.518 177.584 0.027 0.000 1.169 33 A CA 1.899 53.993 52.037 0.096 0.000 0.635 33 A CB -0.530 18.614 19.000 0.239 0.000 0.810 33 A HN 0.355 nan 8.150 nan 0.000 0.446 34 D N -0.093 120.304 120.400 -0.006 0.000 2.218 34 D HA -0.111 4.542 4.640 0.022 0.000 0.204 34 D C 1.775 178.066 176.300 -0.015 0.000 0.976 34 D CA 1.220 55.219 54.000 -0.001 0.000 0.853 34 D CB -0.092 40.707 40.800 -0.003 0.000 0.939 34 D HN 0.573 nan 8.370 nan 0.000 0.481 35 E N 0.080 120.250 120.200 -0.051 0.000 2.102 35 E HA 0.040 4.403 4.350 0.022 0.000 0.190 35 E C 2.294 178.868 176.600 -0.043 0.000 0.971 35 E CA 0.243 56.612 56.400 -0.052 0.000 0.821 35 E CB -0.007 29.647 29.700 -0.076 0.000 0.777 35 E HN 0.325 nan 8.360 nan 0.000 0.460 36 L N -0.268 120.916 121.223 -0.066 0.000 2.556 36 L HA 0.245 4.598 4.340 0.022 0.000 0.226 36 L C 1.135 178.044 176.870 0.065 0.000 1.089 36 L CA 0.392 55.218 54.840 -0.024 0.000 0.864 36 L CB 0.183 42.178 42.059 -0.106 0.000 1.067 36 L HN 0.195 nan 8.230 nan 0.000 0.477 37 G N 1.447 110.297 108.800 0.084 0.000 2.472 37 G HA2 -0.256 3.717 3.960 0.022 0.000 0.205 37 G HA3 -0.256 3.717 3.960 0.022 0.000 0.205 37 G C 0.496 175.482 174.900 0.143 0.000 1.270 37 G CA 0.072 45.234 45.100 0.103 0.000 0.974 37 G HN 0.384 nan 8.290 nan 0.000 0.542 38 E N -0.518 119.742 120.200 0.101 0.000 2.338 38 E HA 0.129 4.492 4.350 0.022 0.000 0.197 38 E C 1.184 177.801 176.600 0.027 0.000 1.007 38 E CA 1.327 57.769 56.400 0.069 0.000 0.849 38 E CB 0.603 30.337 29.700 0.056 0.000 0.774 38 E HN 0.943 nan 8.360 nan 0.000 0.506 39 I N 0.345 120.933 120.570 0.030 0.000 2.644 39 I HA 0.390 4.573 4.170 0.022 0.000 0.291 39 I C -1.791 174.335 176.117 0.015 0.000 1.180 39 I CA -1.277 59.961 61.300 -0.104 0.000 1.040 39 I CB 1.430 39.259 38.000 -0.285 0.000 1.255 39 I HN 0.065 nan 8.210 nan 0.000 0.422 40 F N 4.975 124.903 119.950 -0.036 0.000 2.601 40 F HA 0.622 5.163 4.527 0.024 0.000 0.309 40 F C -1.104 174.738 175.800 0.070 0.000 1.089 40 F CA -1.044 56.959 58.000 0.004 0.000 0.940 40 F CB 1.050 40.084 39.000 0.057 0.000 1.273 40 F HN 0.361 nan 8.300 nan 0.000 0.450 41 K N 2.039 122.566 120.400 0.211 0.000 2.185 41 K HA 0.565 4.898 4.320 0.022 0.000 0.271 41 K C -2.044 174.798 176.600 0.404 0.000 1.013 41 K CA -0.355 56.037 56.287 0.174 0.000 0.943 41 K CB 0.883 33.433 32.500 0.083 0.000 0.998 41 K HN 0.747 nan 8.250 nan 0.000 0.468 42 F N 2.705 122.785 119.950 0.217 0.000 2.562 42 F HA 0.312 4.852 4.527 0.021 0.000 0.319 42 F C -1.160 174.739 175.800 0.166 0.000 1.154 42 F CA -0.420 57.748 58.000 0.279 0.000 0.931 42 F CB 1.680 40.955 39.000 0.459 0.000 1.198 42 F HN 0.583 nan 8.300 nan 0.000 0.444 43 E N 4.169 124.237 120.200 -0.220 0.000 2.212 43 E HA 0.800 5.163 4.350 0.022 0.000 0.268 43 E C -1.165 175.352 176.600 -0.139 0.000 0.902 43 E CA -1.121 55.228 56.400 -0.086 0.000 0.779 43 E CB 2.179 31.828 29.700 -0.084 0.000 1.172 43 E HN 0.656 nan 8.360 nan 0.000 0.409 44 A N 2.998 125.835 122.820 0.029 0.000 2.435 44 A HA 0.695 5.028 4.320 0.022 0.000 0.296 44 A C -2.632 174.976 177.584 0.041 0.000 1.147 44 A CA -1.860 50.208 52.037 0.052 0.000 0.775 44 A CB 0.868 19.957 19.000 0.148 0.000 1.340 44 A HN 0.354 nan 8.150 nan 0.000 0.427 45 P HA 0.233 nan 4.420 nan 0.000 0.260 45 P C 0.966 178.288 177.300 0.035 0.000 1.185 45 P CA 2.237 65.357 63.100 0.032 0.000 0.763 45 P CB 0.340 32.060 31.700 0.034 0.000 0.776 46 G N 2.905 111.721 108.800 0.026 0.000 2.189 46 G HA2 -0.299 3.674 3.960 0.022 0.000 0.267 46 G HA3 -0.299 3.674 3.960 0.022 0.000 0.267 46 G C 0.135 175.053 174.900 0.029 0.000 0.975 46 G CA -0.064 45.050 45.100 0.024 0.000 0.644 46 G HN 0.583 nan 8.290 nan 0.000 0.537 47 R N -1.052 119.475 120.500 0.044 0.000 2.686 47 R HA 0.728 5.081 4.340 0.022 0.000 0.283 47 R C -1.007 175.335 176.300 0.070 0.000 0.978 47 R CA -0.782 55.352 56.100 0.057 0.000 0.897 47 R CB 2.886 33.233 30.300 0.079 0.000 1.192 47 R HN 0.155 nan 8.270 nan 0.000 0.457 48 V N 0.744 120.693 119.914 0.060 0.000 2.888 48 V HA 0.665 4.798 4.120 0.022 0.000 0.309 48 V C -0.547 175.571 176.094 0.039 0.000 1.114 48 V CA -0.630 61.709 62.300 0.065 0.000 0.940 48 V CB 2.364 34.209 31.823 0.036 0.000 1.021 48 V HN 0.893 nan 8.190 nan 0.000 0.426 49 T N 3.395 117.975 114.554 0.043 0.000 2.802 49 T HA 0.641 5.004 4.350 0.022 0.000 0.311 49 T C -1.633 172.986 174.700 -0.135 0.000 1.405 49 T CA -0.693 61.350 62.100 -0.094 0.000 1.016 49 T CB 1.877 70.616 68.868 -0.216 0.000 1.352 49 T HN 0.666 nan 8.240 nan 0.000 0.498 50 R N 1.511 121.834 120.500 -0.295 0.000 2.439 50 R HA 0.538 4.891 4.340 0.022 0.000 0.310 50 R C -1.472 174.493 176.300 -0.558 0.000 0.955 50 R CA -0.565 55.346 56.100 -0.316 0.000 0.853 50 R CB 1.237 31.397 30.300 -0.234 0.000 1.171 50 R HN 0.500 nan 8.270 nan 0.000 0.449 51 Y N 3.153 123.084 120.300 -0.616 0.000 2.341 51 Y HA 0.306 4.870 4.550 0.022 0.000 0.340 51 Y C -0.293 175.250 175.900 -0.596 0.000 0.997 51 Y CA -0.700 56.979 58.100 -0.701 0.000 1.149 51 Y CB 0.951 38.757 38.460 -1.089 0.000 1.171 51 Y HN 0.240 nan 8.280 nan 0.000 0.494 52 L N 2.255 123.308 121.223 -0.284 0.000 2.309 52 L HA 0.426 4.779 4.340 0.022 0.000 0.282 52 L C 0.616 177.406 176.870 -0.133 0.000 1.036 52 L CA 0.333 55.045 54.840 -0.212 0.000 0.806 52 L CB 1.868 43.782 42.059 -0.241 0.000 1.220 52 L HN 0.643 nan 8.230 nan 0.000 0.429 53 S N -1.081 114.581 115.700 -0.064 0.000 2.728 53 S HA 0.119 4.602 4.470 0.022 0.000 0.257 53 S C 0.300 174.913 174.600 0.023 0.000 1.060 53 S CA -0.198 57.995 58.200 -0.012 0.000 1.126 53 S CB 0.539 63.764 63.200 0.042 0.000 1.099 53 S HN 0.687 nan 8.310 nan 0.000 0.617 54 S N 1.069 116.779 115.700 0.017 0.000 2.565 54 S HA 0.419 4.902 4.470 0.022 0.000 0.290 54 S C 0.761 175.389 174.600 0.047 0.000 1.150 54 S CA -0.569 57.659 58.200 0.046 0.000 1.058 54 S CB 1.544 64.770 63.200 0.043 0.000 1.032 54 S HN 0.101 nan 8.310 nan 0.000 0.510 55 Q N 1.665 121.510 119.800 0.076 0.000 2.124 55 Q HA -0.202 4.151 4.340 0.022 0.000 0.202 55 Q C 2.121 178.150 176.000 0.049 0.000 0.977 55 Q CA 1.597 57.451 55.803 0.086 0.000 0.850 55 Q CB -0.307 28.476 28.738 0.076 0.000 0.901 55 Q HN 0.907 nan 8.270 nan 0.000 0.429 56 R N 0.025 120.545 120.500 0.034 0.000 2.083 56 R HA -0.132 4.221 4.340 0.022 0.000 0.237 56 R C 2.394 178.697 176.300 0.005 0.000 1.137 56 R CA 1.534 57.648 56.100 0.023 0.000 0.951 56 R CB -0.331 29.985 30.300 0.028 0.000 0.851 56 R HN 0.340 nan 8.270 nan 0.000 0.434 57 L N 0.221 121.441 121.223 -0.005 0.000 2.179 57 L HA -0.033 4.320 4.340 0.022 0.000 0.208 57 L C 2.482 179.288 176.870 -0.108 0.000 1.096 57 L CA 0.605 55.420 54.840 -0.041 0.000 0.779 57 L CB -0.189 41.846 42.059 -0.041 0.000 0.922 57 L HN 0.230 nan 8.230 nan 0.000 0.443 58 I N 0.251 120.766 120.570 -0.092 0.000 2.315 58 I HA -0.295 3.888 4.170 0.022 0.000 0.248 58 I C 2.668 178.687 176.117 -0.163 0.000 1.117 58 I CA 1.143 62.368 61.300 -0.125 0.000 1.404 58 I CB -0.210 37.756 38.000 -0.056 0.000 1.071 58 I HN 0.236 nan 8.210 nan 0.000 0.419 59 K N 1.356 121.675 120.400 -0.135 0.000 2.044 59 K HA -0.262 4.071 4.320 0.022 0.000 0.210 59 K C 1.954 178.401 176.600 -0.256 0.000 1.049 59 K CA 1.847 57.963 56.287 -0.286 0.000 0.927 59 K CB -0.080 32.385 32.500 -0.058 0.000 0.713 59 K HN 0.312 nan 8.250 nan 0.000 0.443 60 E N -0.367 119.755 120.200 -0.131 0.000 2.077 60 E HA -0.173 4.190 4.350 0.022 0.000 0.193 60 E C 1.948 178.480 176.600 -0.112 0.000 0.989 60 E CA 1.022 57.386 56.400 -0.061 0.000 0.800 60 E CB -0.124 29.573 29.700 -0.005 0.000 0.746 60 E HN 0.501 nan 8.360 nan 0.000 0.452 61 A N 0.258 122.871 122.820 -0.345 0.000 2.070 61 A HA -0.158 4.175 4.320 0.022 0.000 0.220 61 A C 2.116 179.524 177.584 -0.294 0.000 1.159 61 A CA 0.854 52.457 52.037 -0.723 0.000 0.656 61 A CB -0.406 18.199 19.000 -0.658 0.000 0.800 61 A HN 0.346 nan 8.150 nan 0.000 0.453 62 C N 0.526 119.719 119.300 -0.179 0.000 2.626 62 C HA 0.102 4.575 4.460 0.022 0.000 0.266 62 C C 0.764 175.742 174.990 -0.021 0.000 1.317 62 C CA -0.506 58.457 59.018 -0.091 0.000 1.716 62 C CB -1.494 26.103 27.740 -0.238 0.000 1.819 62 C HN 0.544 nan 8.230 nan 0.000 0.578 63 D N 1.412 121.837 120.400 0.041 0.000 2.344 63 D HA 0.017 4.670 4.640 0.022 0.000 0.253 63 D C 0.988 177.356 176.300 0.113 0.000 1.255 63 D CA 0.335 54.390 54.000 0.091 0.000 0.894 63 D CB 0.397 41.266 40.800 0.115 0.000 1.067 63 D HN 0.466 nan 8.370 nan 0.000 0.492 64 E N 1.270 121.507 120.200 0.062 0.000 2.418 64 E HA -0.120 4.243 4.350 0.022 0.000 0.197 64 E C 1.722 178.311 176.600 -0.019 0.000 1.026 64 E CA 0.492 56.907 56.400 0.024 0.000 0.862 64 E CB 0.194 29.904 29.700 0.017 0.000 0.799 64 E HN 0.523 nan 8.360 nan 0.000 0.518 65 S N 0.370 116.061 115.700 -0.014 0.000 2.481 65 S HA -0.029 4.454 4.470 0.022 0.000 0.231 65 S C 1.783 176.309 174.600 -0.124 0.000 0.996 65 S CA 0.387 58.557 58.200 -0.050 0.000 0.942 65 S CB 0.137 63.321 63.200 -0.027 0.000 0.768 65 S HN 0.156 nan 8.310 nan 0.000 0.520 66 R N -1.059 119.345 120.500 -0.161 0.000 2.287 66 R HA 0.428 4.781 4.340 0.022 0.000 0.197 66 R C -0.743 175.072 176.300 -0.808 0.000 0.900 66 R CA 0.242 56.073 56.100 -0.449 0.000 1.052 66 R CB 0.424 30.454 30.300 -0.450 0.000 1.117 66 R HN 0.387 nan 8.270 nan 0.000 0.568 67 F N -0.219 119.628 119.950 -0.171 0.000 2.588 67 F HA 0.382 4.912 4.527 0.005 0.000 0.310 67 F C -0.434 175.175 175.800 -0.318 0.000 1.082 67 F CA -1.290 56.548 58.000 -0.269 0.000 0.929 67 F CB 1.980 40.873 39.000 -0.179 0.000 1.254 67 F HN -0.249 nan 8.300 nan 0.000 0.455 68 D N 0.667 120.840 120.400 -0.379 0.000 2.523 68 D HA 0.256 4.909 4.640 0.022 0.000 0.236 68 D C -1.255 174.958 176.300 -0.146 0.000 1.094 68 D CA -0.887 52.925 54.000 -0.312 0.000 0.942 68 D CB 1.972 42.541 40.800 -0.384 0.000 1.447 68 D HN 0.483 nan 8.370 nan 0.000 0.479 69 K N 1.477 121.877 120.400 0.001 0.000 2.447 69 K HA 0.114 4.447 4.320 0.022 0.000 0.281 69 K C -0.437 176.321 176.600 0.263 0.000 1.031 69 K CA -0.151 56.173 56.287 0.063 0.000 1.019 69 K CB 0.229 32.676 32.500 -0.088 0.000 0.918 69 K HN 0.332 nan 8.250 nan 0.000 0.476 70 N N 3.890 122.725 118.700 0.225 0.000 2.473 70 N HA 0.209 4.962 4.740 0.022 0.000 0.291 70 N C -1.156 174.237 175.510 -0.196 0.000 1.083 70 N CA -0.587 52.588 53.050 0.208 0.000 0.951 70 N CB 0.748 39.379 38.487 0.240 0.000 1.164 70 N HN 0.512 nan 8.380 nan 0.000 0.480 71 L N 2.630 123.517 121.223 -0.560 0.000 2.342 71 L HA 0.242 4.595 4.340 0.022 0.000 0.285 71 L C 0.692 177.370 176.870 -0.320 0.000 1.095 71 L CA -0.644 53.827 54.840 -0.616 0.000 0.843 71 L CB 0.126 41.585 42.059 -1.000 0.000 1.201 71 L HN 0.651 nan 8.230 nan 0.000 0.445 72 S N 1.405 116.957 115.700 -0.246 0.000 2.580 72 S HA -0.052 4.431 4.470 0.022 0.000 0.266 72 S C 0.894 175.360 174.600 -0.223 0.000 1.354 72 S CA -0.479 57.618 58.200 -0.171 0.000 1.008 72 S CB 1.169 64.294 63.200 -0.125 0.000 0.898 72 S HN 0.640 nan 8.310 nan 0.000 0.555 73 Q N 1.556 121.230 119.800 -0.210 0.000 2.152 73 Q HA -0.140 4.213 4.340 0.022 0.000 0.206 73 Q C 2.174 177.960 176.000 -0.358 0.000 0.985 73 Q CA 2.346 57.936 55.803 -0.356 0.000 0.863 73 Q CB -1.141 27.427 28.738 -0.283 0.000 0.904 73 Q HN 0.923 nan 8.270 nan 0.000 0.422 74 A N -0.111 122.624 122.820 -0.141 0.000 1.877 74 A HA -0.145 4.188 4.320 0.022 0.000 0.216 74 A C 2.102 179.640 177.584 -0.077 0.000 1.186 74 A CA 1.497 53.526 52.037 -0.013 0.000 0.620 74 A CB -0.804 18.215 19.000 0.032 0.000 0.822 74 A HN 0.450 nan 8.150 nan 0.000 0.443 75 L N -0.803 120.304 121.223 -0.194 0.000 2.131 75 L HA -0.195 4.158 4.340 0.022 0.000 0.210 75 L C 2.524 179.214 176.870 -0.299 0.000 1.092 75 L CA 1.540 56.202 54.840 -0.296 0.000 0.759 75 L CB -0.438 41.345 42.059 -0.461 0.000 0.903 75 L HN 0.406 nan 8.230 nan 0.000 0.435 76 K N -0.550 119.654 120.400 -0.327 0.000 2.097 76 K HA -0.124 4.209 4.320 0.022 0.000 0.205 76 K C 2.011 178.491 176.600 -0.201 0.000 1.050 76 K CA 1.208 57.302 56.287 -0.322 0.000 0.938 76 K CB -0.118 32.147 32.500 -0.392 0.000 0.718 76 K HN 0.095 nan 8.250 nan 0.000 0.442 77 F N 0.580 120.462 119.950 -0.113 0.000 2.206 77 F HA -0.103 4.437 4.527 0.023 0.000 0.298 77 F C 2.222 177.952 175.800 -0.116 0.000 1.090 77 F CA 0.418 58.371 58.000 -0.080 0.000 1.323 77 F CB -0.820 38.143 39.000 -0.062 0.000 1.028 77 F HN -0.266 nan 8.300 nan 0.000 0.492 78 V N 0.245 120.136 119.914 -0.039 0.000 2.594 78 V HA -0.257 3.876 4.120 0.022 0.000 0.253 78 V C 2.541 178.254 176.094 -0.636 0.000 1.069 78 V CA 1.700 63.713 62.300 -0.479 0.000 1.082 78 V CB -0.710 30.971 31.823 -0.237 0.000 0.680 78 V HN 0.254 nan 8.190 nan 0.000 0.469 79 R N 0.153 120.459 120.500 -0.324 0.000 2.148 79 R HA -0.172 4.181 4.340 0.022 0.000 0.227 79 R C 1.858 178.029 176.300 -0.214 0.000 1.103 79 R CA 1.529 57.453 56.100 -0.292 0.000 0.983 79 R CB -0.279 29.877 30.300 -0.240 0.000 0.874 79 R HN 0.474 nan 8.270 nan 0.000 0.451 80 D N 0.065 120.429 120.400 -0.059 0.000 2.190 80 D HA -0.195 4.458 4.640 0.022 0.000 0.200 80 D C 1.353 177.751 176.300 0.163 0.000 0.992 80 D CA 1.519 55.608 54.000 0.147 0.000 0.854 80 D CB -0.073 40.994 40.800 0.445 0.000 0.936 80 D HN 0.513 nan 8.370 nan 0.000 0.462 81 F N -2.037 117.969 119.950 0.094 0.000 2.727 81 F HA 0.563 5.104 4.527 0.023 0.000 0.302 81 F C 1.794 177.663 175.800 0.116 0.000 1.107 81 F CA -0.201 57.827 58.000 0.046 0.000 1.277 81 F CB -0.150 38.798 39.000 -0.086 0.000 1.079 81 F HN -0.112 nan 8.300 nan 0.000 0.594 82 A N 0.749 123.462 122.820 -0.178 0.000 2.267 82 A HA 0.598 4.931 4.320 0.022 0.000 0.213 82 A C 1.827 179.197 177.584 -0.357 0.000 1.192 82 A CA 0.571 52.572 52.037 -0.059 0.000 0.851 82 A CB -1.152 17.791 19.000 -0.095 0.000 0.881 82 A HN 0.769 nan 8.150 nan 0.000 0.494 83 G N 1.230 109.628 108.800 -0.671 0.000 2.574 83 G HA2 -0.350 3.623 3.960 0.022 0.000 0.286 83 G HA3 -0.350 3.623 3.960 0.022 0.000 0.286 83 G C 0.025 174.570 174.900 -0.592 0.000 1.212 83 G CA 0.487 44.913 45.100 -1.122 0.000 0.979 83 G HN 0.949 nan 8.290 nan 0.000 0.557 84 D N 1.401 121.502 120.400 -0.499 0.000 3.071 84 D HA 0.493 5.146 4.640 0.022 0.000 0.259 84 D C 1.054 177.325 176.300 -0.049 0.000 1.331 84 D CA 0.686 54.585 54.000 -0.169 0.000 0.861 84 D CB -0.279 40.487 40.800 -0.057 0.000 1.059 84 D HN 0.844 nan 8.370 nan 0.000 0.486 85 G N -0.100 108.664 108.800 -0.060 0.000 2.684 85 G HA2 0.175 4.148 3.960 0.022 0.000 0.255 85 G HA3 0.175 4.148 3.960 0.022 0.000 0.255 85 G C 1.053 176.012 174.900 0.098 0.000 1.219 85 G CA -0.701 44.418 45.100 0.032 0.000 0.901 85 G HN 0.300 nan 8.290 nan 0.000 0.548 86 L N -0.666 120.644 121.223 0.145 0.000 2.079 86 L HA -0.102 4.251 4.340 0.022 0.000 0.210 86 L C 2.449 179.517 176.870 0.331 0.000 1.081 86 L CA 1.084 56.089 54.840 0.275 0.000 0.752 86 L CB -0.292 41.901 42.059 0.223 0.000 0.896 86 L HN 0.564 nan 8.230 nan 0.000 0.433 87 F N 0.523 120.513 119.950 0.067 0.000 2.293 87 F HA -0.104 4.436 4.527 0.021 0.000 0.297 87 F C 2.138 177.892 175.800 -0.078 0.000 1.089 87 F CA 1.438 59.447 58.000 0.015 0.000 1.377 87 F CB -0.055 38.957 39.000 0.020 0.000 1.051 87 F HN 0.030 nan 8.300 nan 0.000 0.511 88 T N -2.276 112.191 114.554 -0.145 0.000 3.266 88 T HA 0.358 4.721 4.350 0.022 0.000 0.278 88 T C 0.288 174.775 174.700 -0.355 0.000 1.010 88 T CA -0.300 61.585 62.100 -0.360 0.000 0.909 88 T CB -0.405 68.279 68.868 -0.307 0.000 1.122 88 T HN -0.023 nan 8.240 nan 0.000 0.536 89 S N 1.058 116.614 115.700 -0.239 0.000 2.565 89 S HA 0.570 5.053 4.470 0.022 0.000 0.290 89 S C -0.665 173.712 174.600 -0.370 0.000 1.150 89 S CA -0.930 57.154 58.200 -0.193 0.000 1.058 89 S CB 0.614 63.878 63.200 0.106 0.000 1.032 89 S HN 0.546 nan 8.310 nan 0.000 0.510 90 W N 1.255 122.388 121.300 -0.278 0.000 2.202 90 W HA 0.196 4.867 4.660 0.019 0.000 0.332 90 W C 1.732 177.951 176.519 -0.500 0.000 1.263 90 W CA -0.354 56.759 57.345 -0.388 0.000 1.223 90 W CB -0.030 29.110 29.460 -0.533 0.000 1.128 90 W HN 0.624 nan 8.180 nan 0.000 0.573 91 T N 0.616 115.001 114.554 -0.283 0.000 2.778 91 T HA -0.293 4.070 4.350 0.022 0.000 0.269 91 T C 1.549 176.143 174.700 -0.176 0.000 1.050 91 T CA 1.978 63.721 62.100 -0.596 0.000 1.137 91 T CB -0.412 68.162 68.868 -0.491 0.000 0.860 91 T HN 0.556 nan 8.240 nan 0.000 0.468 92 H N 0.486 119.587 119.070 0.052 0.000 2.548 92 H HA 0.263 4.831 4.556 0.020 0.000 0.268 92 H C 0.433 175.848 175.328 0.146 0.000 0.975 92 H CA 0.085 56.184 56.048 0.087 0.000 1.195 92 H CB -0.113 29.667 29.762 0.030 0.000 1.397 92 H HN 0.375 nan 8.280 nan 0.000 0.572 93 E N 2.108 122.248 120.200 -0.100 0.000 2.384 93 E HA -0.010 4.353 4.350 0.022 0.000 0.266 93 E C 1.012 177.728 176.600 0.195 0.000 1.012 93 E CA -0.216 56.224 56.400 0.068 0.000 0.901 93 E CB 1.645 31.366 29.700 0.036 0.000 0.967 93 E HN 0.316 nan 8.360 nan 0.000 0.435 94 K N 3.205 123.706 120.400 0.168 0.000 2.103 94 K HA -0.204 4.129 4.320 0.022 0.000 0.207 94 K C 1.258 177.941 176.600 0.137 0.000 1.048 94 K CA 1.395 57.772 56.287 0.151 0.000 0.930 94 K CB 0.146 32.714 32.500 0.114 0.000 0.716 94 K HN 0.341 nan 8.250 nan 0.000 0.444 95 N N -0.180 118.597 118.700 0.128 0.000 2.331 95 N HA -0.147 4.606 4.740 0.022 0.000 0.180 95 N C 1.163 176.734 175.510 0.102 0.000 1.019 95 N CA 0.942 54.052 53.050 0.100 0.000 0.881 95 N CB -0.227 38.315 38.487 0.091 0.000 0.972 95 N HN 0.375 nan 8.380 nan 0.000 0.435 96 W N 2.431 123.754 121.300 0.038 0.000 2.354 96 W HA -0.065 4.608 4.660 0.022 0.000 0.315 96 W C 2.040 178.614 176.519 0.090 0.000 1.206 96 W CA 1.281 58.653 57.345 0.045 0.000 1.290 96 W CB -0.097 29.364 29.460 0.001 0.000 1.152 96 W HN -0.180 nan 8.180 nan 0.000 0.489 97 K N 0.681 121.211 120.400 0.218 0.000 2.032 97 K HA -0.197 4.136 4.320 0.022 0.000 0.209 97 K C 1.880 178.429 176.600 -0.086 0.000 1.048 97 K CA 1.985 58.314 56.287 0.070 0.000 0.927 97 K CB -0.539 32.105 32.500 0.239 0.000 0.712 97 K HN 0.275 nan 8.250 nan 0.000 0.441 98 K N 0.093 120.478 120.400 -0.026 0.000 2.026 98 K HA -0.085 4.248 4.320 0.022 0.000 0.208 98 K C 2.197 178.748 176.600 -0.081 0.000 1.048 98 K CA 1.333 57.602 56.287 -0.030 0.000 0.929 98 K CB -0.167 32.340 32.500 0.012 0.000 0.713 98 K HN 0.103 nan 8.250 nan 0.000 0.439 99 A N 0.831 123.580 122.820 -0.119 0.000 1.930 99 A HA -0.209 4.124 4.320 0.022 0.000 0.217 99 A C 1.942 179.417 177.584 -0.182 0.000 1.175 99 A CA 1.732 53.709 52.037 -0.102 0.000 0.627 99 A CB -0.751 18.208 19.000 -0.069 0.000 0.815 99 A HN 0.395 nan 8.150 nan 0.000 0.443 100 H N 0.709 119.459 119.070 -0.534 0.000 2.319 100 H HA -0.128 4.441 4.556 0.022 0.000 0.299 100 H C 1.898 177.061 175.328 -0.276 0.000 1.092 100 H CA 2.348 58.034 56.048 -0.603 0.000 1.302 100 H CB -0.037 28.960 29.762 -1.274 0.000 1.373 100 H HN 0.428 nan 8.280 nan 0.000 0.497 101 N N -0.078 118.475 118.700 -0.245 0.000 2.207 101 N HA -0.061 4.692 4.740 0.022 0.000 0.182 101 N C 2.164 177.600 175.510 -0.124 0.000 1.020 101 N CA 1.239 54.185 53.050 -0.173 0.000 0.858 101 N CB -0.112 38.344 38.487 -0.051 0.000 0.991 101 N HN 0.425 nan 8.380 nan 0.000 0.427 102 I N 0.713 121.236 120.570 -0.079 0.000 2.252 102 I HA -0.169 4.014 4.170 0.022 0.000 0.245 102 I C 1.674 177.786 176.117 -0.008 0.000 1.102 102 I CA 0.914 62.198 61.300 -0.027 0.000 1.385 102 I CB -0.055 37.949 38.000 0.006 0.000 1.064 102 I HN 0.035 nan 8.210 nan 0.000 0.414 103 L N -0.334 120.895 121.223 0.010 0.000 2.509 103 L HA -0.076 4.277 4.340 0.022 0.000 0.222 103 L C 2.265 179.201 176.870 0.110 0.000 1.123 103 L CA -0.047 54.871 54.840 0.131 0.000 0.856 103 L CB -0.141 42.090 42.059 0.287 0.000 0.985 103 L HN 0.231 nan 8.230 nan 0.000 0.456 104 L N 1.617 122.811 121.223 -0.049 0.000 1.990 104 L HA -0.152 4.201 4.340 0.022 0.000 0.213 104 L C -0.418 176.450 176.870 -0.004 0.000 1.072 104 L CA 2.372 57.172 54.840 -0.066 0.000 0.755 104 L CB -1.377 40.577 42.059 -0.176 0.000 0.889 104 L HN 0.147 nan 8.230 nan 0.000 0.432 105 P HA -0.050 nan 4.420 nan 0.000 0.223 105 P C 1.610 178.833 177.300 -0.128 0.000 1.151 105 P CA 1.136 64.186 63.100 -0.084 0.000 0.787 105 P CB -0.054 31.575 31.700 -0.118 0.000 0.788 106 S N -1.762 113.860 115.700 -0.131 0.000 2.515 106 S HA 0.058 4.541 4.470 0.022 0.000 0.231 106 S C 0.802 175.286 174.600 -0.194 0.000 0.987 106 S CA 0.702 58.771 58.200 -0.217 0.000 0.936 106 S CB -0.641 62.454 63.200 -0.175 0.000 0.766 106 S HN 0.115 nan 8.310 nan 0.000 0.528 107 F N 1.130 121.107 119.950 0.044 0.000 2.729 107 F HA 0.284 4.825 4.527 0.023 0.000 0.315 107 F C 1.153 176.990 175.800 0.060 0.000 1.102 107 F CA -0.608 57.439 58.000 0.078 0.000 1.204 107 F CB 0.150 39.142 39.000 -0.015 0.000 1.052 107 F HN 0.007 nan 8.300 nan 0.000 0.551 108 S N -0.560 115.227 115.700 0.146 0.000 2.600 108 S HA 0.058 4.541 4.470 0.022 0.000 0.265 108 S C 1.370 176.014 174.600 0.075 0.000 1.325 108 S CA -0.384 57.865 58.200 0.082 0.000 1.002 108 S CB 1.137 64.347 63.200 0.016 0.000 0.921 108 S HN 0.236 nan 8.310 nan 0.000 0.554 109 Q N 0.482 120.321 119.800 0.065 0.000 2.112 109 Q HA -0.181 4.172 4.340 0.022 0.000 0.206 109 Q C 2.135 178.152 176.000 0.029 0.000 0.987 109 Q CA 2.033 57.883 55.803 0.078 0.000 0.858 109 Q CB -0.533 28.258 28.738 0.088 0.000 0.905 109 Q HN 0.780 nan 8.270 nan 0.000 0.420 110 Q N -0.825 118.957 119.800 -0.031 0.000 2.124 110 Q HA -0.085 4.268 4.340 0.022 0.000 0.202 110 Q C 1.899 177.763 176.000 -0.227 0.000 0.977 110 Q CA 1.497 57.222 55.803 -0.130 0.000 0.850 110 Q CB -0.387 28.284 28.738 -0.112 0.000 0.901 110 Q HN 0.530 nan 8.270 nan 0.000 0.429 111 A N 0.343 123.050 122.820 -0.189 0.000 2.070 111 A HA -0.135 4.198 4.320 0.022 0.000 0.220 111 A C 1.950 179.265 177.584 -0.450 0.000 1.159 111 A CA 0.957 52.807 52.037 -0.311 0.000 0.656 111 A CB -0.294 18.585 19.000 -0.202 0.000 0.800 111 A HN 0.229 nan 8.150 nan 0.000 0.453 112 M N -0.039 119.429 119.600 -0.221 0.000 2.213 112 M HA -0.122 4.371 4.480 0.022 0.000 0.263 112 M C 1.717 177.814 176.300 -0.338 0.000 1.062 112 M CA 1.360 56.546 55.300 -0.190 0.000 1.105 112 M CB -1.156 31.349 32.600 -0.159 0.000 1.385 112 M HN 0.428 nan 8.290 nan 0.000 0.417 113 K N -0.026 120.037 120.400 -0.561 0.000 2.113 113 K HA -0.137 4.196 4.320 0.022 0.000 0.208 113 K C 2.082 178.479 176.600 -0.339 0.000 1.047 113 K CA 1.452 57.341 56.287 -0.663 0.000 0.928 113 K CB -0.615 31.417 32.500 -0.779 0.000 0.716 113 K HN 0.499 nan 8.250 nan 0.000 0.446 114 G N -0.140 108.403 108.800 -0.429 0.000 2.448 114 G HA2 -0.186 3.787 3.960 0.022 0.000 0.218 114 G HA3 -0.186 3.787 3.960 0.022 0.000 0.218 114 G C 0.905 175.637 174.900 -0.280 0.000 1.135 114 G CA 0.500 45.364 45.100 -0.392 0.000 0.784 114 G HN 0.228 nan 8.290 nan 0.000 0.543 115 Y N -0.955 119.336 120.300 -0.015 0.000 2.510 115 Y HA 0.180 4.743 4.550 0.021 0.000 0.273 115 Y C 2.253 178.166 175.900 0.022 0.000 1.119 115 Y CA -0.424 57.678 58.100 0.003 0.000 1.286 115 Y CB -0.815 37.633 38.460 -0.019 0.000 1.061 115 Y HN 0.361 nan 8.280 nan 0.000 0.542 116 H N 0.787 119.902 119.070 0.075 0.000 2.292 116 H HA -0.270 4.299 4.556 0.021 0.000 0.292 116 H C 2.277 177.677 175.328 0.120 0.000 1.100 116 H CA 2.294 58.430 56.048 0.148 0.000 1.238 116 H CB -0.150 29.730 29.762 0.195 0.000 1.355 116 H HN 0.249 nan 8.280 nan 0.000 0.484 117 A N 0.214 123.098 122.820 0.106 0.000 1.908 117 A HA -0.208 4.125 4.320 0.022 0.000 0.218 117 A C 2.553 180.128 177.584 -0.014 0.000 1.181 117 A CA 2.027 54.081 52.037 0.029 0.000 0.627 117 A CB -0.692 18.347 19.000 0.065 0.000 0.818 117 A HN 0.566 nan 8.150 nan 0.000 0.445 118 M N -1.240 118.376 119.600 0.027 0.000 2.175 118 M HA -0.098 4.395 4.480 0.022 0.000 0.264 118 M C 2.390 178.693 176.300 0.005 0.000 1.063 118 M CA 1.458 56.773 55.300 0.025 0.000 1.119 118 M CB -0.442 32.196 32.600 0.064 0.000 1.377 118 M HN 0.398 nan 8.290 nan 0.000 0.415 119 M N -0.443 119.148 119.600 -0.015 0.000 2.080 119 M HA -0.205 4.288 4.480 0.022 0.000 0.260 119 M C 2.197 178.442 176.300 -0.092 0.000 1.068 119 M CA 1.398 56.666 55.300 -0.052 0.000 1.109 119 M CB -0.646 31.910 32.600 -0.075 0.000 1.342 119 M HN 0.135 nan 8.290 nan 0.000 0.405 120 V N 0.588 120.394 119.914 -0.179 0.000 2.407 120 V HA -0.284 3.849 4.120 0.022 0.000 0.248 120 V C 2.185 178.233 176.094 -0.076 0.000 1.055 120 V CA 1.983 64.186 62.300 -0.162 0.000 1.049 120 V CB -0.772 30.929 31.823 -0.204 0.000 0.662 120 V HN 0.525 nan 8.190 nan 0.000 0.455 121 D N 0.368 120.741 120.400 -0.046 0.000 2.092 121 D HA -0.188 4.465 4.640 0.022 0.000 0.193 121 D C 2.050 178.352 176.300 0.003 0.000 0.994 121 D CA 1.632 55.622 54.000 -0.016 0.000 0.828 121 D CB 0.023 40.822 40.800 -0.003 0.000 0.963 121 D HN 0.315 nan 8.370 nan 0.000 0.450 122 I N 1.379 121.966 120.570 0.030 0.000 2.315 122 I HA -0.143 4.040 4.170 0.022 0.000 0.248 122 I C 2.700 178.837 176.117 0.034 0.000 1.117 122 I CA 0.705 62.060 61.300 0.092 0.000 1.404 122 I CB -1.666 36.416 38.000 0.136 0.000 1.071 122 I HN -0.029 nan 8.210 nan 0.000 0.419 123 A N 0.792 123.597 122.820 -0.024 0.000 1.902 123 A HA -0.123 4.210 4.320 0.022 0.000 0.217 123 A C 2.560 180.053 177.584 -0.152 0.000 1.181 123 A CA 1.615 53.603 52.037 -0.082 0.000 0.623 123 A CB -0.912 18.047 19.000 -0.068 0.000 0.818 123 A HN 0.237 nan 8.150 nan 0.000 0.443 124 V N 0.055 119.894 119.914 -0.124 0.000 2.407 124 V HA -0.309 3.824 4.120 0.022 0.000 0.248 124 V C 2.618 178.582 176.094 -0.216 0.000 1.055 124 V CA 2.190 64.397 62.300 -0.156 0.000 1.049 124 V CB -0.869 30.892 31.823 -0.103 0.000 0.662 124 V HN 0.638 nan 8.190 nan 0.000 0.455 125 Q N -0.750 118.929 119.800 -0.202 0.000 2.124 125 Q HA -0.182 4.171 4.340 0.022 0.000 0.202 125 Q C 2.331 177.906 176.000 -0.709 0.000 0.977 125 Q CA 1.403 57.018 55.803 -0.313 0.000 0.850 125 Q CB -0.268 28.406 28.738 -0.107 0.000 0.901 125 Q HN 0.492 nan 8.270 nan 0.000 0.429 126 L N 0.589 121.330 121.223 -0.803 0.000 2.027 126 L HA -0.130 4.223 4.340 0.022 0.000 0.206 126 L C 2.184 178.503 176.870 -0.919 0.000 1.074 126 L CA 1.472 55.641 54.840 -1.119 0.000 0.745 126 L CB -0.775 40.833 42.059 -0.751 0.000 0.898 126 L HN 0.083 nan 8.230 nan 0.000 0.433 127 V N 0.637 120.226 119.914 -0.542 0.000 2.287 127 V HA -0.330 3.803 4.120 0.022 0.000 0.248 127 V C 2.765 178.789 176.094 -0.116 0.000 1.053 127 V CA 1.982 64.143 62.300 -0.231 0.000 1.027 127 V CB -0.584 31.117 31.823 -0.204 0.000 0.646 127 V HN 0.543 nan 8.190 nan 0.000 0.447 128 Q N -0.388 119.280 119.800 -0.220 0.000 2.124 128 Q HA -0.267 4.086 4.340 0.022 0.000 0.202 128 Q C 2.384 178.307 176.000 -0.129 0.000 0.977 128 Q CA 1.708 57.423 55.803 -0.147 0.000 0.850 128 Q CB -0.265 28.373 28.738 -0.166 0.000 0.901 128 Q HN 0.587 nan 8.270 nan 0.000 0.429 129 K N 0.208 120.444 120.400 -0.273 0.000 2.020 129 K HA -0.199 4.134 4.320 0.022 0.000 0.212 129 K C 1.708 178.357 176.600 0.081 0.000 1.050 129 K CA 1.612 57.794 56.287 -0.175 0.000 0.929 129 K CB -0.057 32.243 32.500 -0.333 0.000 0.714 129 K HN 0.237 nan 8.250 nan 0.000 0.443 130 W N 1.752 122.950 121.300 -0.170 0.000 2.402 130 W HA -0.074 4.599 4.660 0.021 0.000 0.286 130 W C 1.935 178.471 176.519 0.028 0.000 1.221 130 W CA 0.409 57.644 57.345 -0.183 0.000 1.257 130 W CB -0.688 28.453 29.460 -0.533 0.000 1.120 130 W HN 0.226 nan 8.180 nan 0.000 0.551 131 E N 0.159 120.589 120.200 0.384 0.000 2.204 131 E HA -0.147 4.216 4.350 0.022 0.000 0.195 131 E C 1.738 178.411 176.600 0.121 0.000 0.990 131 E CA 1.033 57.595 56.400 0.270 0.000 0.821 131 E CB -0.300 29.471 29.700 0.119 0.000 0.750 131 E HN 0.401 nan 8.360 nan 0.000 0.477 132 R N 0.212 120.757 120.500 0.075 0.000 2.317 132 R HA 0.216 4.569 4.340 0.022 0.000 0.208 132 R C 0.644 176.951 176.300 0.013 0.000 0.914 132 R CA -0.179 55.937 56.100 0.025 0.000 1.060 132 R CB 0.195 30.492 30.300 -0.005 0.000 1.015 132 R HN 0.023 nan 8.270 nan 0.000 0.498 133 L N 1.973 123.208 121.223 0.019 0.000 2.456 133 L HA 0.048 4.401 4.340 0.022 0.000 0.272 133 L C 0.473 177.327 176.870 -0.026 0.000 1.189 133 L CA -0.119 54.706 54.840 -0.026 0.000 0.846 133 L CB 0.196 42.212 42.059 -0.072 0.000 1.111 133 L HN 0.159 nan 8.230 nan 0.000 0.475 134 N N 1.268 119.945 118.700 -0.038 0.000 2.424 134 N HA 0.085 4.838 4.740 0.022 0.000 0.257 134 N C 0.905 176.389 175.510 -0.044 0.000 1.250 134 N CA 0.290 53.320 53.050 -0.033 0.000 0.946 134 N CB 1.074 39.544 38.487 -0.030 0.000 1.175 134 N HN 0.751 nan 8.380 nan 0.000 0.477 135 A N 0.843 123.642 122.820 -0.035 0.000 1.915 135 A HA -0.267 4.066 4.320 0.022 0.000 0.220 135 A C 1.728 179.281 177.584 -0.052 0.000 1.198 135 A CA 2.029 54.042 52.037 -0.040 0.000 0.647 135 A CB -0.582 18.402 19.000 -0.028 0.000 0.825 135 A HN 0.800 nan 8.150 nan 0.000 0.456 136 D N 0.103 120.477 120.400 -0.044 0.000 2.265 136 D HA -0.093 4.560 4.640 0.022 0.000 0.208 136 D C 0.603 176.870 176.300 -0.055 0.000 0.977 136 D CA 0.790 54.767 54.000 -0.039 0.000 0.871 136 D CB 0.023 40.809 40.800 -0.024 0.000 0.925 136 D HN 0.709 nan 8.370 nan 0.000 0.485 137 E N -0.576 119.571 120.200 -0.089 0.000 2.227 137 E HA 0.253 4.616 4.350 0.022 0.000 0.268 137 E C 0.246 176.740 176.600 -0.178 0.000 0.990 137 E CA -0.670 55.655 56.400 -0.125 0.000 0.856 137 E CB 1.378 30.989 29.700 -0.148 0.000 1.159 137 E HN 0.338 nan 8.360 nan 0.000 0.401 138 H N -0.251 118.676 119.070 -0.238 0.000 2.869 138 H HA 0.592 5.161 4.556 0.022 0.000 0.342 138 H C -0.910 174.235 175.328 -0.306 0.000 1.250 138 H CA -1.056 54.791 56.048 -0.336 0.000 1.217 138 H CB 0.885 30.446 29.762 -0.335 0.000 1.917 138 H HN 0.322 nan 8.280 nan 0.000 0.586 139 I N 0.888 121.286 120.570 -0.287 0.000 2.433 139 I HA 0.141 4.324 4.170 0.022 0.000 0.292 139 I C -0.319 175.680 176.117 -0.197 0.000 1.001 139 I CA -0.507 60.544 61.300 -0.415 0.000 1.119 139 I CB 2.143 39.638 38.000 -0.842 0.000 1.289 139 I HN 0.487 nan 8.210 nan 0.000 0.438 140 E N 5.002 125.124 120.200 -0.130 0.000 2.044 140 E HA 0.170 4.533 4.350 0.022 0.000 0.282 140 E C 0.458 177.002 176.600 -0.093 0.000 1.031 140 E CA -0.290 56.064 56.400 -0.077 0.000 0.824 140 E CB 1.772 31.462 29.700 -0.017 0.000 1.076 140 E HN 0.426 nan 8.360 nan 0.000 0.395 141 V N 5.807 125.592 119.914 -0.215 0.000 2.255 141 V HA -0.128 4.005 4.120 0.022 0.000 0.243 141 V C -0.984 175.107 176.094 -0.006 0.000 1.038 141 V CA 1.422 63.627 62.300 -0.159 0.000 1.008 141 V CB -1.016 30.565 31.823 -0.403 0.000 0.645 141 V HN 0.610 nan 8.190 nan 0.000 0.449 142 P HA -0.133 nan 4.420 nan 0.000 0.218 142 P C 1.292 178.601 177.300 0.015 0.000 1.149 142 P CA 1.342 64.432 63.100 -0.017 0.000 0.817 142 P CB 0.085 31.742 31.700 -0.070 0.000 0.785 143 E N 0.030 120.240 120.200 0.018 0.000 2.051 143 E HA -0.163 4.199 4.350 0.022 0.000 0.192 143 E C 1.860 178.512 176.600 0.087 0.000 0.991 143 E CA 1.346 57.770 56.400 0.039 0.000 0.799 143 E CB -0.852 28.867 29.700 0.032 0.000 0.748 143 E HN 0.207 nan 8.360 nan 0.000 0.449 144 D N -0.703 119.793 120.400 0.160 0.000 2.183 144 D HA -0.071 4.582 4.640 0.022 0.000 0.203 144 D C 1.667 178.117 176.300 0.250 0.000 0.969 144 D CA 0.713 54.889 54.000 0.294 0.000 0.842 144 D CB 0.010 41.102 40.800 0.487 0.000 0.957 144 D HN 0.104 nan 8.370 nan 0.000 0.484 145 M N 0.127 119.839 119.600 0.186 0.000 2.229 145 M HA -0.061 4.432 4.480 0.022 0.000 0.264 145 M C 1.981 178.346 176.300 0.110 0.000 1.063 145 M CA 1.039 56.428 55.300 0.149 0.000 1.114 145 M CB -1.103 31.570 32.600 0.122 0.000 1.387 145 M HN -0.076 nan 8.290 nan 0.000 0.420 146 T N 0.021 114.620 114.554 0.075 0.000 2.857 146 T HA -0.026 4.337 4.350 0.022 0.000 0.266 146 T C 1.990 176.709 174.700 0.032 0.000 1.048 146 T CA 0.816 62.953 62.100 0.061 0.000 1.139 146 T CB -0.041 68.854 68.868 0.045 0.000 0.874 146 T HN 0.358 nan 8.240 nan 0.000 0.455 147 R N 0.796 121.268 120.500 -0.047 0.000 2.083 147 R HA -0.047 4.306 4.340 0.022 0.000 0.237 147 R C 2.454 178.596 176.300 -0.264 0.000 1.137 147 R CA 1.093 57.033 56.100 -0.267 0.000 0.951 147 R CB -0.711 29.232 30.300 -0.595 0.000 0.851 147 R HN 0.245 nan 8.270 nan 0.000 0.434 148 L N 1.523 122.717 121.223 -0.048 0.000 1.989 148 L HA -0.176 4.177 4.340 0.022 0.000 0.211 148 L C 2.189 179.140 176.870 0.136 0.000 1.071 148 L CA 2.769 57.697 54.840 0.147 0.000 0.749 148 L CB -1.418 40.784 42.059 0.239 0.000 0.890 148 L HN 0.363 nan 8.230 nan 0.000 0.431 149 T N -2.335 112.306 114.554 0.145 0.000 2.857 149 T HA -0.122 4.241 4.350 0.022 0.000 0.266 149 T C 2.247 177.084 174.700 0.228 0.000 1.048 149 T CA 1.118 63.338 62.100 0.200 0.000 1.139 149 T CB -0.654 68.335 68.868 0.201 0.000 0.874 149 T HN 0.366 nan 8.240 nan 0.000 0.455 150 L N 1.077 122.415 121.223 0.191 0.000 2.012 150 L HA -0.109 4.244 4.340 0.022 0.000 0.210 150 L C 2.630 179.679 176.870 0.299 0.000 1.073 150 L CA 1.838 56.796 54.840 0.196 0.000 0.748 150 L CB -0.605 41.485 42.059 0.052 0.000 0.891 150 L HN 0.203 nan 8.230 nan 0.000 0.431 151 D N -1.116 119.420 120.400 0.226 0.000 2.178 151 D HA -0.130 4.523 4.640 0.022 0.000 0.202 151 D C 2.182 178.597 176.300 0.191 0.000 0.974 151 D CA 1.265 55.414 54.000 0.248 0.000 0.841 151 D CB -0.109 40.763 40.800 0.121 0.000 0.953 151 D HN 0.213 nan 8.370 nan 0.000 0.478 152 T N 0.331 115.008 114.554 0.205 0.000 2.821 152 T HA -0.025 4.338 4.350 0.022 0.000 0.267 152 T C 2.100 176.976 174.700 0.293 0.000 1.046 152 T CA 0.556 62.788 62.100 0.220 0.000 1.139 152 T CB -0.072 68.935 68.868 0.231 0.000 0.871 152 T HN 0.160 nan 8.240 nan 0.000 0.454 153 I N 1.018 121.774 120.570 0.310 0.000 2.439 153 I HA 0.005 4.188 4.170 0.022 0.000 0.251 153 I C 2.839 179.109 176.117 0.254 0.000 1.139 153 I CA 0.891 62.339 61.300 0.247 0.000 1.438 153 I CB -0.552 37.573 38.000 0.209 0.000 1.085 153 I HN 0.280 nan 8.210 nan 0.000 0.427 154 G N 1.116 110.085 108.800 0.281 0.000 2.418 154 G HA2 -0.242 3.731 3.960 0.022 0.000 0.217 154 G HA3 -0.242 3.731 3.960 0.022 0.000 0.217 154 G C 1.626 176.376 174.900 -0.249 0.000 1.158 154 G CA 0.548 45.676 45.100 0.047 0.000 0.771 154 G HN 0.224 nan 8.290 nan 0.000 0.545 155 L N 0.300 121.449 121.223 -0.125 0.000 2.072 155 L HA 0.097 4.450 4.340 0.022 0.000 0.205 155 L C 2.652 179.499 176.870 -0.038 0.000 1.079 155 L CA 1.404 56.159 54.840 -0.142 0.000 0.752 155 L CB -0.524 41.495 42.059 -0.067 0.000 0.906 155 L HN 0.251 nan 8.230 nan 0.000 0.436 156 C N -0.563 118.774 119.300 0.061 0.000 2.464 156 C HA 0.158 4.631 4.460 0.022 0.000 0.278 156 C C 2.639 177.628 174.990 -0.002 0.000 1.375 156 C CA 0.293 59.346 59.018 0.058 0.000 1.761 156 C CB -1.543 26.278 27.740 0.136 0.000 1.944 156 C HN 0.718 nan 8.230 nan 0.000 0.509 157 G N 0.590 109.448 108.800 0.096 0.000 2.404 157 G HA2 0.034 4.007 3.960 0.022 0.000 0.213 157 G HA3 0.034 4.007 3.960 0.022 0.000 0.213 157 G C 0.758 175.881 174.900 0.372 0.000 1.189 157 G CA 1.161 46.413 45.100 0.254 0.000 0.796 157 G HN 0.596 nan 8.290 nan 0.000 0.532 158 F N -1.967 117.968 119.950 -0.025 0.000 2.697 158 F HA 0.447 4.987 4.527 0.022 0.000 0.367 158 F C -0.047 175.727 175.800 -0.043 0.000 1.300 158 F CA -1.835 56.138 58.000 -0.045 0.000 1.121 158 F CB -1.078 37.876 39.000 -0.077 0.000 1.188 158 F HN 0.036 nan 8.300 nan 0.000 0.511 159 N N 1.492 120.080 118.700 -0.187 0.000 2.727 159 N HA -0.310 4.443 4.740 0.022 0.000 0.249 159 N C -1.250 174.034 175.510 -0.376 0.000 1.048 159 N CA 0.914 53.833 53.050 -0.219 0.000 0.714 159 N CB -1.471 36.950 38.487 -0.109 0.000 0.959 159 N HN 0.776 nan 8.380 nan 0.000 0.544 160 Y N 0.169 119.942 120.300 -0.880 0.000 2.393 160 Y HA 0.543 5.106 4.550 0.022 0.000 0.341 160 Y C 0.152 175.513 175.900 -0.898 0.000 0.988 160 Y CA -0.976 56.505 58.100 -1.032 0.000 1.078 160 Y CB 1.034 38.418 38.460 -1.792 0.000 1.203 160 Y HN 0.018 nan 8.280 nan 0.000 0.453 161 R N 6.090 125.866 120.500 -1.207 0.000 2.247 161 R HA 0.196 4.549 4.340 0.022 0.000 0.329 161 R C -0.217 175.653 176.300 -0.717 0.000 1.014 161 R CA -0.323 55.325 56.100 -0.754 0.000 0.907 161 R CB 0.304 30.327 30.300 -0.463 0.000 1.146 161 R HN 0.740 nan 8.270 nan 0.000 0.499 162 F N 1.097 120.882 119.950 -0.274 0.000 2.502 162 F HA -0.062 4.478 4.527 0.021 0.000 0.298 162 F C 0.844 176.646 175.800 0.004 0.000 1.111 162 F CA 0.152 58.077 58.000 -0.125 0.000 1.445 162 F CB -0.099 38.872 39.000 -0.048 0.000 1.081 162 F HN 0.500 nan 8.300 nan 0.000 0.558 163 N N 0.242 119.024 118.700 0.138 0.000 2.714 163 N HA -0.202 4.551 4.740 0.022 0.000 0.253 163 N C 1.045 176.710 175.510 0.257 0.000 1.024 163 N CA 0.831 54.015 53.050 0.223 0.000 0.726 163 N CB -1.318 37.216 38.487 0.078 0.000 0.908 163 N HN 0.170 nan 8.380 nan 0.000 0.542 164 S N -0.888 114.865 115.700 0.089 0.000 2.423 164 S HA -0.019 4.464 4.470 0.022 0.000 0.231 164 S C 1.321 175.836 174.600 -0.142 0.000 1.014 164 S CA 0.594 58.749 58.200 -0.074 0.000 0.965 164 S CB -0.075 62.966 63.200 -0.265 0.000 0.785 164 S HN 0.432 nan 8.310 nan 0.000 0.495 165 F N -0.030 119.972 119.950 0.087 0.000 2.699 165 F HA 0.140 4.680 4.527 0.021 0.000 0.298 165 F C 1.042 176.734 175.800 -0.180 0.000 1.154 165 F CA -0.059 57.898 58.000 -0.071 0.000 1.457 165 F CB -0.624 38.274 39.000 -0.171 0.000 1.106 165 F HN 0.253 nan 8.300 nan 0.000 0.585 166 Y N 0.317 120.708 120.300 0.152 0.000 2.468 166 Y HA 0.191 4.754 4.550 0.021 0.000 0.268 166 Y C 0.927 176.872 175.900 0.075 0.000 1.177 166 Y CA -0.400 57.762 58.100 0.103 0.000 1.265 166 Y CB 0.087 38.592 38.460 0.075 0.000 1.103 166 Y HN -0.123 nan 8.280 nan 0.000 0.522 167 R N -1.726 118.875 120.500 0.168 0.000 2.739 167 R HA 0.301 4.654 4.340 0.022 0.000 0.271 167 R C -0.808 175.536 176.300 0.074 0.000 1.010 167 R CA -0.605 55.564 56.100 0.116 0.000 0.897 167 R CB 1.213 31.583 30.300 0.116 0.000 1.236 167 R HN -0.108 nan 8.270 nan 0.000 0.466 168 D N 0.975 121.410 120.400 0.057 0.000 2.146 168 D HA -0.052 4.601 4.640 0.022 0.000 0.209 168 D C -0.179 176.140 176.300 0.032 0.000 0.973 168 D CA 1.553 55.576 54.000 0.039 0.000 0.860 168 D CB 0.249 41.067 40.800 0.031 0.000 1.015 168 D HN 0.426 nan 8.370 nan 0.000 0.465 169 Q N 1.463 121.283 119.800 0.033 0.000 2.279 169 Q HA 0.304 4.657 4.340 0.022 0.000 0.256 169 Q C -2.321 173.703 176.000 0.039 0.000 0.937 169 Q CA -1.517 54.301 55.803 0.026 0.000 0.933 169 Q CB 1.329 30.078 28.738 0.018 0.000 1.189 169 Q HN 0.007 nan 8.270 nan 0.000 0.417 170 P HA -0.121 nan 4.420 nan 0.000 0.269 170 P C -0.517 176.849 177.300 0.109 0.000 1.217 170 P CA -0.186 62.948 63.100 0.057 0.000 0.783 170 P CB 0.427 32.137 31.700 0.017 0.000 0.898 171 H N 3.312 122.428 119.070 0.076 0.000 3.134 171 H HA -0.072 4.497 4.556 0.022 0.000 0.326 171 H C -1.431 173.970 175.328 0.121 0.000 1.017 171 H CA -0.521 55.619 56.048 0.154 0.000 1.359 171 H CB 0.120 30.075 29.762 0.321 0.000 1.300 171 H HN 0.233 nan 8.280 nan 0.000 0.596 172 P HA -0.203 nan 4.420 nan 0.000 0.216 172 P C 1.616 179.043 177.300 0.211 0.000 1.153 172 P CA 1.345 64.492 63.100 0.077 0.000 0.858 172 P CB -0.258 31.432 31.700 -0.018 0.000 0.789 173 F N 0.252 120.433 119.950 0.385 0.000 2.065 173 F HA -0.234 4.306 4.527 0.021 0.000 0.298 173 F C 2.108 177.892 175.800 -0.027 0.000 1.112 173 F CA 1.628 59.742 58.000 0.190 0.000 1.212 173 F CB -0.768 38.394 39.000 0.269 0.000 0.975 173 F HN -0.240 nan 8.300 nan 0.000 0.476 174 I N -0.380 120.286 120.570 0.160 0.000 2.226 174 I HA -0.331 3.852 4.170 0.022 0.000 0.245 174 I C 2.280 178.311 176.117 -0.143 0.000 1.100 174 I CA 1.748 62.978 61.300 -0.117 0.000 1.374 174 I CB -0.870 37.020 38.000 -0.183 0.000 1.057 174 I HN 0.203 nan 8.210 nan 0.000 0.413 175 T N 0.041 114.558 114.554 -0.063 0.000 2.684 175 T HA -0.193 4.170 4.350 0.022 0.000 0.267 175 T C 2.141 176.751 174.700 -0.150 0.000 1.036 175 T CA 1.993 64.047 62.100 -0.077 0.000 1.148 175 T CB -0.194 68.653 68.868 -0.035 0.000 0.863 175 T HN 0.290 nan 8.240 nan 0.000 0.436 176 S N 0.811 116.386 115.700 -0.208 0.000 2.356 176 S HA -0.019 4.464 4.470 0.022 0.000 0.223 176 S C 2.035 176.381 174.600 -0.424 0.000 1.032 176 S CA 1.202 59.226 58.200 -0.293 0.000 1.005 176 S CB -0.379 62.634 63.200 -0.312 0.000 0.867 176 S HN 0.449 nan 8.310 nan 0.000 0.449 177 M N 1.203 120.470 119.600 -0.554 0.000 2.117 177 M HA -0.109 4.384 4.480 0.022 0.000 0.262 177 M C 1.894 177.968 176.300 -0.377 0.000 1.065 177 M CA 1.537 56.488 55.300 -0.582 0.000 1.114 177 M CB -0.290 31.940 32.600 -0.616 0.000 1.361 177 M HN 0.159 nan 8.290 nan 0.000 0.408 178 V N 0.350 120.117 119.914 -0.245 0.000 2.343 178 V HA -0.262 3.871 4.120 0.022 0.000 0.247 178 V C 2.445 178.487 176.094 -0.086 0.000 1.051 178 V CA 2.120 64.356 62.300 -0.107 0.000 1.036 178 V CB -0.889 30.905 31.823 -0.049 0.000 0.654 178 V HN 0.536 nan 8.190 nan 0.000 0.451 179 R N -0.183 120.243 120.500 -0.122 0.000 2.115 179 R HA -0.072 4.281 4.340 0.022 0.000 0.226 179 R C 2.264 178.520 176.300 -0.073 0.000 1.100 179 R CA 1.313 57.367 56.100 -0.076 0.000 0.980 179 R CB -0.322 29.933 30.300 -0.076 0.000 0.875 179 R HN 0.507 nan 8.270 nan 0.000 0.445 180 A N 0.807 123.486 122.820 -0.235 0.000 1.898 180 A HA -0.138 4.195 4.320 0.022 0.000 0.216 180 A C 1.948 179.492 177.584 -0.066 0.000 1.181 180 A CA 0.961 52.815 52.037 -0.304 0.000 0.620 180 A CB -0.517 17.844 19.000 -1.064 0.000 0.819 180 A HN 0.341 nan 8.150 nan 0.000 0.442 181 L N 0.453 121.613 121.223 -0.105 0.000 2.046 181 L HA -0.144 4.209 4.340 0.022 0.000 0.208 181 L C 1.920 178.916 176.870 0.210 0.000 1.077 181 L CA 2.755 57.759 54.840 0.274 0.000 0.747 181 L CB -0.717 41.488 42.059 0.243 0.000 0.896 181 L HN 0.523 nan 8.230 nan 0.000 0.432 182 D N -1.062 119.401 120.400 0.106 0.000 2.117 182 D HA -0.272 4.381 4.640 0.022 0.000 0.197 182 D C 2.083 178.418 176.300 0.059 0.000 0.987 182 D CA 1.277 55.323 54.000 0.077 0.000 0.829 182 D CB 0.035 40.860 40.800 0.042 0.000 0.961 182 D HN 0.486 nan 8.370 nan 0.000 0.460 183 E N 0.092 120.331 120.200 0.065 0.000 2.106 183 E HA -0.076 4.287 4.350 0.022 0.000 0.192 183 E C 1.881 178.411 176.600 -0.116 0.000 0.984 183 E CA 1.434 57.823 56.400 -0.019 0.000 0.806 183 E CB -0.587 29.132 29.700 0.032 0.000 0.750 183 E HN 0.281 nan 8.360 nan 0.000 0.458 184 A N 0.712 123.564 122.820 0.054 0.000 1.883 184 A HA -0.194 4.139 4.320 0.022 0.000 0.217 184 A C 2.189 179.794 177.584 0.036 0.000 1.186 184 A CA 2.106 54.172 52.037 0.048 0.000 0.624 184 A CB -0.521 18.706 19.000 0.380 0.000 0.822 184 A HN 0.325 nan 8.150 nan 0.000 0.444 185 M N -0.043 119.613 119.600 0.094 0.000 2.200 185 M HA -0.053 4.440 4.480 0.022 0.000 0.265 185 M C 1.475 177.787 176.300 0.020 0.000 1.066 185 M CA 1.016 56.370 55.300 0.090 0.000 1.127 185 M CB -1.594 31.067 32.600 0.100 0.000 1.379 185 M HN 0.382 nan 8.290 nan 0.000 0.420 186 N N 0.786 119.466 118.700 -0.032 0.000 2.309 186 N HA -0.092 4.661 4.740 0.022 0.000 0.182 186 N C 1.531 176.950 175.510 -0.152 0.000 1.018 186 N CA 0.882 53.892 53.050 -0.067 0.000 0.876 186 N CB -0.211 38.241 38.487 -0.059 0.000 0.972 186 N HN 0.426 nan 8.380 nan 0.000 0.434 187 K N 0.617 120.846 120.400 -0.285 0.000 2.280 187 K HA 0.023 4.356 4.320 0.022 0.000 0.202 187 K C 1.828 178.313 176.600 -0.191 0.000 1.047 187 K CA 0.432 56.439 56.287 -0.467 0.000 0.942 187 K CB -0.064 31.780 32.500 -1.093 0.000 0.739 187 K HN 0.173 nan 8.250 nan 0.000 0.457 188 L N 0.534 121.767 121.223 0.017 0.000 2.191 188 L HA -0.179 4.174 4.340 0.022 0.000 0.212 188 L C 1.972 178.883 176.870 0.069 0.000 1.103 188 L CA 0.994 55.931 54.840 0.162 0.000 0.769 188 L CB -0.117 42.034 42.059 0.154 0.000 0.908 188 L HN 0.145 nan 8.230 nan 0.000 0.438 189 Q N -0.283 119.522 119.800 0.008 0.000 2.198 189 Q HA 0.143 4.496 4.340 0.022 0.000 0.209 189 Q C 0.108 176.095 176.000 -0.021 0.000 0.848 189 Q CA 0.023 55.830 55.803 0.007 0.000 0.974 189 Q CB 0.621 29.366 28.738 0.012 0.000 1.115 189 Q HN 0.296 nan 8.270 nan 0.000 0.494 190 R N 0.192 120.644 120.500 -0.079 0.000 2.216 190 R HA 0.318 4.671 4.340 0.022 0.000 0.332 190 R C 1.123 177.382 176.300 -0.068 0.000 1.056 190 R CA 0.175 56.188 56.100 -0.144 0.000 0.901 190 R CB 0.668 30.734 30.300 -0.390 0.000 1.039 190 R HN 0.099 nan 8.270 nan 0.000 0.456 191 A N 4.671 127.495 122.820 0.006 0.000 1.870 191 A HA -0.201 4.132 4.320 0.022 0.000 0.219 191 A C 0.435 178.041 177.584 0.036 0.000 1.224 191 A CA 1.518 53.580 52.037 0.040 0.000 0.650 191 A CB -0.173 18.873 19.000 0.076 0.000 0.836 191 A HN 0.805 nan 8.150 nan 0.000 0.454 192 N N -0.484 118.262 118.700 0.077 0.000 2.746 192 N HA 0.261 5.014 4.740 0.022 0.000 0.250 192 N C -2.489 173.052 175.510 0.052 0.000 1.146 192 N CA -1.273 51.828 53.050 0.084 0.000 0.828 192 N CB 1.649 40.213 38.487 0.127 0.000 1.158 192 N HN 0.079 nan 8.380 nan 0.000 0.519 193 P HA -0.215 nan 4.420 nan 0.000 0.210 193 P C 0.427 177.693 177.300 -0.058 0.000 1.151 193 P CA 1.799 64.791 63.100 -0.180 0.000 0.949 193 P CB -0.198 31.448 31.700 -0.089 0.000 0.786 194 D N 0.051 120.460 120.400 0.015 0.000 2.399 194 D HA 0.332 4.985 4.640 0.022 0.000 0.241 194 D C 0.219 176.596 176.300 0.127 0.000 1.133 194 D CA 0.319 54.358 54.000 0.064 0.000 0.890 194 D CB -0.034 40.792 40.800 0.044 0.000 1.201 194 D HN 0.263 nan 8.370 nan 0.000 0.432 195 D N 0.911 121.397 120.400 0.144 0.000 2.385 195 D HA -0.010 4.643 4.640 0.022 0.000 0.153 195 D C -2.405 173.943 176.300 0.079 0.000 0.830 195 D CA -0.654 53.425 54.000 0.133 0.000 1.097 195 D CB 0.807 41.745 40.800 0.230 0.000 4.800 195 D HN 0.076 nan 8.370 nan 0.000 0.527 196 P HA -0.102 nan 4.420 nan 0.000 0.216 196 P C 1.235 178.485 177.300 -0.083 0.000 1.150 196 P CA 2.197 65.284 63.100 -0.023 0.000 0.843 196 P CB 0.135 31.816 31.700 -0.031 0.000 0.787 197 A N -1.746 120.948 122.820 -0.210 0.000 2.024 197 A HA -0.203 4.130 4.320 0.022 0.000 0.220 197 A C 1.355 178.707 177.584 -0.387 0.000 1.164 197 A CA 1.486 53.302 52.037 -0.368 0.000 0.643 197 A CB -1.606 17.043 19.000 -0.586 0.000 0.806 197 A HN 0.242 nan 8.150 nan 0.000 0.451 198 Y N -0.029 120.256 120.300 -0.024 0.000 2.485 198 Y HA 0.094 4.658 4.550 0.022 0.000 0.260 198 Y C 1.401 177.284 175.900 -0.027 0.000 1.173 198 Y CA -0.499 57.580 58.100 -0.035 0.000 1.252 198 Y CB -0.007 38.420 38.460 -0.054 0.000 1.123 198 Y HN 0.277 nan 8.280 nan 0.000 0.524 199 D N 0.727 121.174 120.400 0.079 0.000 2.123 199 D HA -0.211 4.442 4.640 0.022 0.000 0.196 199 D C 1.928 178.258 176.300 0.050 0.000 0.992 199 D CA 1.515 55.548 54.000 0.055 0.000 0.833 199 D CB 0.067 40.883 40.800 0.027 0.000 0.954 199 D HN 0.337 nan 8.370 nan 0.000 0.455 200 E N 1.323 121.544 120.200 0.036 0.000 2.077 200 E HA -0.154 4.209 4.350 0.022 0.000 0.193 200 E C 1.530 178.163 176.600 0.055 0.000 0.989 200 E CA 1.212 57.633 56.400 0.034 0.000 0.800 200 E CB -0.351 29.358 29.700 0.014 0.000 0.746 200 E HN 0.220 nan 8.360 nan 0.000 0.452 201 N N 0.167 118.912 118.700 0.075 0.000 2.166 201 N HA -0.124 4.629 4.740 0.022 0.000 0.186 201 N C 1.516 177.076 175.510 0.084 0.000 1.019 201 N CA 1.616 54.712 53.050 0.077 0.000 0.856 201 N CB -0.075 38.464 38.487 0.086 0.000 0.993 201 N HN 0.169 nan 8.380 nan 0.000 0.426 202 K N 0.284 120.730 120.400 0.077 0.000 2.062 202 K HA 0.001 4.334 4.320 0.022 0.000 0.205 202 K C 2.048 178.730 176.600 0.136 0.000 1.051 202 K CA 0.586 56.931 56.287 0.097 0.000 0.941 202 K CB -0.025 32.513 32.500 0.064 0.000 0.719 202 K HN 0.117 nan 8.250 nan 0.000 0.440 203 R N 1.288 121.842 120.500 0.090 0.000 2.073 203 R HA -0.219 4.134 4.340 0.022 0.000 0.234 203 R C 2.397 178.740 176.300 0.071 0.000 1.134 203 R CA 1.808 57.950 56.100 0.071 0.000 0.952 203 R CB -0.045 30.282 30.300 0.044 0.000 0.850 203 R HN 0.086 nan 8.270 nan 0.000 0.433 204 Q N -0.063 119.783 119.800 0.077 0.000 2.084 204 Q HA -0.182 4.171 4.340 0.022 0.000 0.202 204 Q C 1.742 177.787 176.000 0.076 0.000 0.978 204 Q CA 1.842 57.680 55.803 0.057 0.000 0.844 204 Q CB -0.523 28.247 28.738 0.053 0.000 0.898 204 Q HN 0.361 nan 8.270 nan 0.000 0.426 205 F N 0.562 120.491 119.950 -0.035 0.000 2.095 205 F HA -0.252 4.288 4.527 0.021 0.000 0.298 205 F C 2.085 177.869 175.800 -0.027 0.000 1.104 205 F CA 1.839 59.814 58.000 -0.041 0.000 1.232 205 F CB -0.272 38.718 39.000 -0.016 0.000 0.987 205 F HN 0.162 nan 8.300 nan 0.000 0.475 206 Q N 0.267 120.106 119.800 0.065 0.000 2.124 206 Q HA -0.240 4.113 4.340 0.022 0.000 0.202 206 Q C 2.279 178.230 176.000 -0.081 0.000 0.977 206 Q CA 1.794 57.583 55.803 -0.025 0.000 0.850 206 Q CB -0.764 28.004 28.738 0.050 0.000 0.901 206 Q HN 0.636 nan 8.270 nan 0.000 0.429 207 E N 0.515 120.683 120.200 -0.055 0.000 2.077 207 E HA -0.190 4.173 4.350 0.022 0.000 0.193 207 E C 1.080 177.606 176.600 -0.122 0.000 0.989 207 E CA 1.111 57.472 56.400 -0.065 0.000 0.800 207 E CB 0.199 29.877 29.700 -0.037 0.000 0.746 207 E HN 0.249 nan 8.360 nan 0.000 0.452 208 D N 0.633 120.924 120.400 -0.182 0.000 2.117 208 D HA -0.153 4.500 4.640 0.022 0.000 0.197 208 D C 2.118 178.224 176.300 -0.322 0.000 0.987 208 D CA 0.986 54.826 54.000 -0.266 0.000 0.829 208 D CB -0.252 40.349 40.800 -0.331 0.000 0.961 208 D HN 0.328 nan 8.370 nan 0.000 0.460 209 I N 1.220 121.571 120.570 -0.364 0.000 2.208 209 I HA -0.309 3.874 4.170 0.022 0.000 0.245 209 I C 2.849 178.873 176.117 -0.155 0.000 1.097 209 I CA 1.864 62.996 61.300 -0.279 0.000 1.363 209 I CB -0.431 37.415 38.000 -0.258 0.000 1.051 209 I HN 0.037 nan 8.210 nan 0.000 0.413 210 K N 0.640 120.967 120.400 -0.121 0.000 2.057 210 K HA -0.117 4.216 4.320 0.022 0.000 0.207 210 K C 2.045 178.610 176.600 -0.057 0.000 1.049 210 K CA 1.888 58.134 56.287 -0.068 0.000 0.931 210 K CB -1.511 30.961 32.500 -0.047 0.000 0.714 210 K HN 0.212 nan 8.250 nan 0.000 0.440 211 V N 1.363 121.231 119.914 -0.076 0.000 2.287 211 V HA -0.348 3.785 4.120 0.022 0.000 0.248 211 V C 2.714 178.806 176.094 -0.004 0.000 1.053 211 V CA 2.453 64.729 62.300 -0.039 0.000 1.027 211 V CB -0.535 31.245 31.823 -0.070 0.000 0.646 211 V HN 0.580 nan 8.190 nan 0.000 0.447 212 M N -0.187 119.345 119.600 -0.113 0.000 2.077 212 M HA -0.144 4.349 4.480 0.022 0.000 0.261 212 M C 2.235 178.583 176.300 0.080 0.000 1.070 212 M CA 1.790 57.060 55.300 -0.050 0.000 1.125 212 M CB -0.722 31.713 32.600 -0.275 0.000 1.339 212 M HN 0.359 nan 8.290 nan 0.000 0.409 213 N N 0.913 119.599 118.700 -0.023 0.000 2.069 213 N HA -0.163 4.590 4.740 0.022 0.000 0.191 213 N C 1.256 176.743 175.510 -0.039 0.000 1.031 213 N CA 1.500 54.515 53.050 -0.059 0.000 0.852 213 N CB -0.683 37.757 38.487 -0.079 0.000 1.018 213 N HN 0.276 nan 8.380 nan 0.000 0.423 214 D N 0.597 120.990 120.400 -0.012 0.000 2.092 214 D HA -0.131 4.522 4.640 0.022 0.000 0.193 214 D C 2.081 178.385 176.300 0.006 0.000 0.994 214 D CA 0.539 54.537 54.000 -0.003 0.000 0.828 214 D CB -0.474 40.333 40.800 0.011 0.000 0.963 214 D HN 0.144 nan 8.370 nan 0.000 0.450 215 L N 0.311 121.562 121.223 0.048 0.000 2.017 215 L HA -0.142 4.211 4.340 0.022 0.000 0.208 215 L C 2.205 179.031 176.870 -0.074 0.000 1.073 215 L CA 1.305 56.156 54.840 0.017 0.000 0.745 215 L CB -0.300 41.812 42.059 0.089 0.000 0.894 215 L HN -0.101 nan 8.230 nan 0.000 0.432 216 V N -0.144 119.715 119.914 -0.092 0.000 2.307 216 V HA -0.251 3.882 4.120 0.022 0.000 0.245 216 V C 2.230 178.230 176.094 -0.157 0.000 1.045 216 V CA 1.873 64.041 62.300 -0.219 0.000 1.024 216 V CB -0.853 30.798 31.823 -0.286 0.000 0.651 216 V HN 0.449 nan 8.190 nan 0.000 0.449 217 D N 0.002 120.331 120.400 -0.118 0.000 2.149 217 D HA -0.187 4.466 4.640 0.022 0.000 0.198 217 D C 2.133 178.396 176.300 -0.061 0.000 0.990 217 D CA 1.351 55.293 54.000 -0.097 0.000 0.839 217 D CB -0.183 40.565 40.800 -0.085 0.000 0.948 217 D HN 0.330 nan 8.370 nan 0.000 0.460 218 K N 0.818 121.191 120.400 -0.044 0.000 2.025 218 K HA -0.042 4.291 4.320 0.022 0.000 0.207 218 K C 2.006 178.600 176.600 -0.011 0.000 1.049 218 K CA 0.803 57.079 56.287 -0.020 0.000 0.933 218 K CB -0.514 31.983 32.500 -0.005 0.000 0.714 218 K HN 0.084 nan 8.250 nan 0.000 0.438 219 I N 0.380 120.942 120.570 -0.013 0.000 2.226 219 I HA -0.228 3.955 4.170 0.022 0.000 0.245 219 I C 2.118 178.246 176.117 0.018 0.000 1.100 219 I CA 1.076 62.392 61.300 0.028 0.000 1.374 219 I CB -0.178 37.879 38.000 0.094 0.000 1.057 219 I HN 0.130 nan 8.210 nan 0.000 0.413 220 I N 0.457 121.015 120.570 -0.020 0.000 2.179 220 I HA -0.316 3.867 4.170 0.022 0.000 0.242 220 I C 2.766 178.874 176.117 -0.016 0.000 1.088 220 I CA 1.441 62.725 61.300 -0.027 0.000 1.357 220 I CB -0.515 37.447 38.000 -0.064 0.000 1.051 220 I HN 0.198 nan 8.210 nan 0.000 0.409 221 A N 0.494 123.302 122.820 -0.020 0.000 1.883 221 A HA -0.263 4.070 4.320 0.022 0.000 0.217 221 A C 1.982 179.564 177.584 -0.004 0.000 1.186 221 A CA 2.191 54.220 52.037 -0.013 0.000 0.624 221 A CB -0.692 18.299 19.000 -0.014 0.000 0.822 221 A HN 0.366 nan 8.150 nan 0.000 0.444 222 D N -0.893 119.508 120.400 0.002 0.000 2.149 222 D HA -0.156 4.497 4.640 0.022 0.000 0.198 222 D C 2.088 178.392 176.300 0.006 0.000 0.990 222 D CA 1.569 55.573 54.000 0.006 0.000 0.839 222 D CB -0.242 40.566 40.800 0.014 0.000 0.948 222 D HN 0.404 nan 8.370 nan 0.000 0.460 223 R N 1.390 121.895 120.500 0.008 0.000 2.092 223 R HA -0.015 4.338 4.340 0.022 0.000 0.231 223 R C 1.878 178.179 176.300 0.003 0.000 1.119 223 R CA 1.224 57.328 56.100 0.008 0.000 0.970 223 R CB -0.046 30.263 30.300 0.014 0.000 0.864 223 R HN 0.033 nan 8.270 nan 0.000 0.440 224 K N -0.376 120.025 120.400 0.001 0.000 2.057 224 K HA -0.001 4.332 4.320 0.022 0.000 0.206 224 K C 2.045 178.645 176.600 -0.000 0.000 1.050 224 K CA 1.296 57.583 56.287 -0.000 0.000 0.935 224 K CB -0.182 32.317 32.500 -0.002 0.000 0.715 224 K HN 0.243 nan 8.250 nan 0.000 0.439 225 A N 1.564 124.384 122.820 -0.000 0.000 1.858 225 A HA -0.201 4.132 4.320 0.022 0.000 0.216 225 A C 2.218 179.801 177.584 -0.001 0.000 1.190 225 A CA 2.318 54.355 52.037 -0.000 0.000 0.617 225 A CB -0.844 18.156 19.000 -0.000 0.000 0.827 225 A HN 0.406 nan 8.150 nan 0.000 0.443 226 S N -1.381 114.318 115.700 -0.001 0.000 2.423 226 S HA 0.219 4.702 4.470 0.022 0.000 0.231 226 S C 1.702 176.301 174.600 -0.003 0.000 1.014 226 S CA 1.356 59.555 58.200 -0.003 0.000 0.965 226 S CB -0.938 62.260 63.200 -0.004 0.000 0.785 226 S HN 2.036 nan 8.310 nan 0.000 0.495 227 G N 1.631 110.430 108.800 -0.002 0.000 2.180 227 G HA2 -0.360 3.613 3.960 0.022 0.000 0.263 227 G HA3 -0.360 3.613 3.960 0.022 0.000 0.263 227 G C -0.130 174.767 174.900 -0.004 0.000 0.989 227 G CA 0.523 45.621 45.100 -0.002 0.000 0.692 227 G HN 0.888 nan 8.290 nan 0.000 0.526 228 E N 0.639 120.835 120.200 -0.006 0.000 2.351 228 E HA 0.194 4.557 4.350 0.022 0.000 0.266 228 E C -0.108 176.484 176.600 -0.013 0.000 1.031 228 E CA -0.089 56.304 56.400 -0.010 0.000 0.911 228 E CB 0.283 29.976 29.700 -0.012 0.000 0.986 228 E HN 0.313 nan 8.360 nan 0.000 0.446 229 Q N 2.866 122.657 119.800 -0.015 0.000 2.303 229 Q HA 0.240 4.593 4.340 0.022 0.000 0.257 229 Q C -0.616 175.366 176.000 -0.029 0.000 0.941 229 Q CA -0.250 55.541 55.803 -0.020 0.000 0.931 229 Q CB 1.820 30.550 28.738 -0.013 0.000 1.215 229 Q HN 0.487 nan 8.270 nan 0.000 0.437 230 S N 1.145 116.818 115.700 -0.045 0.000 2.751 230 S HA 0.364 4.847 4.470 0.022 0.000 0.310 230 S C -0.444 174.112 174.600 -0.074 0.000 1.128 230 S CA -0.552 57.619 58.200 -0.048 0.000 0.931 230 S CB 0.963 64.137 63.200 -0.042 0.000 1.177 230 S HN 0.430 nan 8.310 nan 0.000 0.530 231 D N 1.613 121.984 120.400 -0.048 0.000 2.491 231 D HA 0.222 4.875 4.640 0.022 0.000 0.228 231 D C -0.463 175.847 176.300 0.018 0.000 1.183 231 D CA -0.032 53.947 54.000 -0.035 0.000 0.827 231 D CB -0.060 40.742 40.800 0.003 0.000 0.989 231 D HN 0.574 nan 8.370 nan 0.000 0.494 232 D N -1.191 119.171 120.400 -0.064 0.000 2.384 232 D HA 0.127 4.780 4.640 0.022 0.000 0.250 232 D C 1.435 177.644 176.300 -0.152 0.000 1.029 232 D CA -0.763 53.238 54.000 0.001 0.000 0.990 232 D CB 1.103 41.912 40.800 0.016 0.000 1.175 232 D HN -0.115 nan 8.370 nan 0.000 0.532 233 L N -0.404 120.810 121.223 -0.015 0.000 2.191 233 L HA -0.131 4.222 4.340 0.022 0.000 0.212 233 L C 2.266 179.178 176.870 0.070 0.000 1.103 233 L CA 0.609 55.483 54.840 0.056 0.000 0.769 233 L CB -0.421 41.686 42.059 0.080 0.000 0.908 233 L HN 0.362 nan 8.230 nan 0.000 0.438 234 L N -0.700 120.561 121.223 0.062 0.000 2.093 234 L HA -0.164 4.189 4.340 0.022 0.000 0.208 234 L C 2.389 179.263 176.870 0.006 0.000 1.085 234 L CA 2.003 56.879 54.840 0.060 0.000 0.755 234 L CB -0.756 41.358 42.059 0.091 0.000 0.904 234 L HN 0.118 nan 8.230 nan 0.000 0.435 235 T N -1.131 113.378 114.554 -0.074 0.000 2.708 235 T HA -0.220 4.143 4.350 0.022 0.000 0.266 235 T C 1.653 176.336 174.700 -0.029 0.000 1.037 235 T CA 1.980 64.027 62.100 -0.088 0.000 1.146 235 T CB -0.585 68.186 68.868 -0.162 0.000 0.865 235 T HN 0.596 nan 8.240 nan 0.000 0.435 236 H N 0.512 119.609 119.070 0.046 0.000 2.352 236 H HA 0.026 4.595 4.556 0.022 0.000 0.299 236 H C 2.320 177.673 175.328 0.043 0.000 1.097 236 H CA 1.248 57.318 56.048 0.036 0.000 1.311 236 H CB -0.179 29.604 29.762 0.035 0.000 1.377 236 H HN 0.261 nan 8.280 nan 0.000 0.504 237 M N 0.046 119.746 119.600 0.167 0.000 2.349 237 M HA -0.074 4.419 4.480 0.022 0.000 0.266 237 M C 1.907 178.249 176.300 0.070 0.000 1.076 237 M CA 0.895 56.265 55.300 0.117 0.000 1.126 237 M CB 0.137 32.803 32.600 0.110 0.000 1.392 237 M HN 0.251 nan 8.290 nan 0.000 0.440 238 L N 0.162 121.417 121.223 0.055 0.000 2.093 238 L HA -0.184 4.169 4.340 0.022 0.000 0.208 238 L C 1.663 178.556 176.870 0.037 0.000 1.085 238 L CA 0.855 55.715 54.840 0.033 0.000 0.755 238 L CB -0.515 41.556 42.059 0.020 0.000 0.904 238 L HN 0.362 nan 8.230 nan 0.000 0.435 239 N N -0.259 118.472 118.700 0.052 0.000 2.373 239 N HA 0.043 4.796 4.740 0.022 0.000 0.181 239 N C 0.795 176.332 175.510 0.046 0.000 1.082 239 N CA 0.370 53.449 53.050 0.048 0.000 0.885 239 N CB 0.114 38.635 38.487 0.057 0.000 0.977 239 N HN 0.147 nan 8.380 nan 0.000 0.462 240 G N 0.405 109.238 108.800 0.055 0.000 2.444 240 G HA2 0.386 4.359 3.960 0.022 0.000 0.268 240 G HA3 0.386 4.359 3.960 0.022 0.000 0.268 240 G C -0.364 174.553 174.900 0.028 0.000 1.203 240 G CA -0.270 44.855 45.100 0.041 0.000 0.835 240 G HN -0.007 nan 8.290 nan 0.000 0.543 241 K N 0.807 121.218 120.400 0.018 0.000 2.345 241 K HA 0.180 4.513 4.320 0.022 0.000 0.255 241 K C -1.170 175.437 176.600 0.010 0.000 0.934 241 K CA -0.830 55.467 56.287 0.016 0.000 0.801 241 K CB 2.280 34.789 32.500 0.015 0.000 1.137 241 K HN 0.562 nan 8.250 nan 0.000 0.424 242 D N 3.938 124.345 120.400 0.012 0.000 2.382 242 D HA 0.039 4.692 4.640 0.022 0.000 0.259 242 D C -1.702 174.606 176.300 0.014 0.000 1.224 242 D CA -1.790 52.216 54.000 0.009 0.000 0.894 242 D CB 1.163 41.972 40.800 0.015 0.000 1.127 242 D HN 0.139 nan 8.370 nan 0.000 0.487 243 P HA -0.194 nan 4.420 nan 0.000 0.216 243 P C 0.926 178.240 177.300 0.023 0.000 1.157 243 P CA 1.383 64.492 63.100 0.015 0.000 0.880 243 P CB 0.230 31.938 31.700 0.014 0.000 0.791 244 E N -0.949 119.269 120.200 0.030 0.000 2.001 244 E HA -0.156 4.207 4.350 0.022 0.000 0.195 244 E C 2.008 178.629 176.600 0.035 0.000 1.002 244 E CA 2.093 58.516 56.400 0.038 0.000 0.819 244 E CB -0.835 28.896 29.700 0.051 0.000 0.769 244 E HN 0.343 nan 8.360 nan 0.000 0.454 245 T N -2.503 112.073 114.554 0.036 0.000 3.085 245 T HA 0.107 4.470 4.350 0.022 0.000 0.263 245 T C 1.601 176.318 174.700 0.028 0.000 1.127 245 T CA 0.737 62.858 62.100 0.035 0.000 1.103 245 T CB 0.108 69.000 68.868 0.039 0.000 0.921 245 T HN 0.419 nan 8.240 nan 0.000 0.510 246 G N 1.348 110.162 108.800 0.024 0.000 2.196 246 G HA2 -0.276 3.697 3.960 0.022 0.000 0.268 246 G HA3 -0.276 3.697 3.960 0.022 0.000 0.268 246 G C -0.191 174.721 174.900 0.020 0.000 0.975 246 G CA 0.479 45.591 45.100 0.020 0.000 0.648 246 G HN 0.706 nan 8.290 nan 0.000 0.538 247 E N 1.210 121.424 120.200 0.023 0.000 2.242 247 E HA 0.495 4.858 4.350 0.022 0.000 0.275 247 E C -2.371 174.243 176.600 0.023 0.000 1.002 247 E CA -2.060 54.355 56.400 0.024 0.000 0.841 247 E CB 1.652 31.369 29.700 0.028 0.000 1.109 247 E HN 0.230 nan 8.360 nan 0.000 0.394 248 P HA 0.138 nan 4.420 nan 0.000 0.278 248 P C -0.449 176.866 177.300 0.026 0.000 1.266 248 P CA -0.492 62.622 63.100 0.024 0.000 0.807 248 P CB 0.662 32.376 31.700 0.023 0.000 1.094 249 L N 1.149 122.389 121.223 0.028 0.000 2.426 249 L HA 0.153 4.506 4.340 0.022 0.000 0.271 249 L C 1.043 177.927 176.870 0.024 0.000 1.169 249 L CA -0.237 54.620 54.840 0.029 0.000 0.836 249 L CB -0.201 41.877 42.059 0.031 0.000 1.112 249 L HN 0.485 nan 8.230 nan 0.000 0.465 250 D N 0.402 120.817 120.400 0.025 0.000 2.383 250 D HA 0.034 4.687 4.640 0.022 0.000 0.248 250 D C 0.391 176.691 176.300 0.001 0.000 1.170 250 D CA -0.556 53.453 54.000 0.016 0.000 0.977 250 D CB 0.724 41.538 40.800 0.023 0.000 1.120 250 D HN 0.349 nan 8.370 nan 0.000 0.481 251 D N -0.394 119.999 120.400 -0.012 0.000 2.123 251 D HA -0.194 4.459 4.640 0.022 0.000 0.196 251 D C 1.505 177.762 176.300 -0.072 0.000 0.992 251 D CA 1.225 55.202 54.000 -0.038 0.000 0.833 251 D CB -0.110 40.668 40.800 -0.037 0.000 0.954 251 D HN 0.733 nan 8.370 nan 0.000 0.455 252 E N 0.243 120.407 120.200 -0.061 0.000 2.077 252 E HA -0.185 4.178 4.350 0.022 0.000 0.193 252 E C 1.918 178.455 176.600 -0.105 0.000 0.989 252 E CA 0.728 57.060 56.400 -0.114 0.000 0.800 252 E CB 0.015 29.698 29.700 -0.028 0.000 0.746 252 E HN 0.199 nan 8.360 nan 0.000 0.452 253 N N 0.513 119.227 118.700 0.023 0.000 2.171 253 N HA -0.129 4.624 4.740 0.022 0.000 0.184 253 N C 2.101 177.620 175.510 0.015 0.000 1.021 253 N CA 0.812 53.923 53.050 0.102 0.000 0.854 253 N CB -0.047 38.494 38.487 0.091 0.000 0.994 253 N HN 0.199 nan 8.380 nan 0.000 0.426 254 I N 1.407 121.954 120.570 -0.038 0.000 2.264 254 I HA -0.274 3.909 4.170 0.022 0.000 0.248 254 I C 2.811 178.831 176.117 -0.162 0.000 1.111 254 I CA 0.868 62.122 61.300 -0.077 0.000 1.382 254 I CB -0.325 37.642 38.000 -0.054 0.000 1.060 254 I HN 0.219 nan 8.210 nan 0.000 0.418 255 R N 0.657 121.032 120.500 -0.208 0.000 2.073 255 R HA -0.225 4.128 4.340 0.022 0.000 0.234 255 R C 2.374 178.503 176.300 -0.284 0.000 1.134 255 R CA 1.921 57.839 56.100 -0.303 0.000 0.952 255 R CB -0.507 29.563 30.300 -0.384 0.000 0.850 255 R HN 0.249 nan 8.270 nan 0.000 0.433 256 Y N 1.368 121.594 120.300 -0.123 0.000 2.224 256 Y HA -0.156 4.407 4.550 0.022 0.000 0.289 256 Y C 2.710 178.481 175.900 -0.215 0.000 1.146 256 Y CA 1.137 59.167 58.100 -0.117 0.000 1.182 256 Y CB -0.381 38.039 38.460 -0.067 0.000 0.983 256 Y HN 0.125 nan 8.280 nan 0.000 0.524 257 Q N -0.067 119.639 119.800 -0.158 0.000 2.124 257 Q HA -0.139 4.214 4.340 0.022 0.000 0.202 257 Q C 2.469 177.867 176.000 -1.004 0.000 0.977 257 Q CA 1.350 56.839 55.803 -0.524 0.000 0.850 257 Q CB -0.589 27.882 28.738 -0.445 0.000 0.901 257 Q HN 0.548 nan 8.270 nan 0.000 0.429 258 I N 0.193 120.397 120.570 -0.610 0.000 2.163 258 I HA -0.253 3.930 4.170 0.022 0.000 0.240 258 I C 2.241 178.189 176.117 -0.282 0.000 1.081 258 I CA 0.857 61.851 61.300 -0.509 0.000 1.353 258 I CB -0.262 37.413 38.000 -0.542 0.000 1.054 258 I HN 0.095 nan 8.210 nan 0.000 0.407 259 I N 0.287 120.767 120.570 -0.150 0.000 2.208 259 I HA -0.321 3.862 4.170 0.022 0.000 0.245 259 I C 2.515 178.670 176.117 0.064 0.000 1.097 259 I CA 1.611 62.951 61.300 0.067 0.000 1.363 259 I CB -0.547 37.547 38.000 0.158 0.000 1.051 259 I HN 0.264 nan 8.210 nan 0.000 0.413 260 T N 0.847 115.375 114.554 -0.043 0.000 2.708 260 T HA -0.139 4.224 4.350 0.022 0.000 0.266 260 T C 1.630 176.369 174.700 0.064 0.000 1.037 260 T CA 1.375 63.475 62.100 0.000 0.000 1.146 260 T CB -0.291 68.555 68.868 -0.036 0.000 0.865 260 T HN 0.097 nan 8.240 nan 0.000 0.435 261 F N 1.388 121.351 119.950 0.021 0.000 2.126 261 F HA -0.009 4.531 4.527 0.021 0.000 0.299 261 F C 2.168 177.971 175.800 0.005 0.000 1.096 261 F CA 0.295 58.283 58.000 -0.019 0.000 1.255 261 F CB -1.413 37.586 39.000 -0.002 0.000 0.997 261 F HN 0.132 nan 8.300 nan 0.000 0.479 262 L N -0.711 120.654 121.223 0.237 0.000 2.017 262 L HA -0.227 4.126 4.340 0.022 0.000 0.208 262 L C 2.529 179.454 176.870 0.091 0.000 1.073 262 L CA 0.775 55.720 54.840 0.174 0.000 0.745 262 L CB -0.645 41.536 42.059 0.204 0.000 0.894 262 L HN 0.042 nan 8.230 nan 0.000 0.432 263 I N 0.263 120.886 120.570 0.089 0.000 2.179 263 I HA -0.260 3.923 4.170 0.022 0.000 0.242 263 I C 2.761 178.968 176.117 0.150 0.000 1.088 263 I CA 1.798 63.175 61.300 0.127 0.000 1.357 263 I CB -1.436 36.681 38.000 0.194 0.000 1.051 263 I HN 0.206 nan 8.210 nan 0.000 0.409 264 A N 0.276 123.048 122.820 -0.079 0.000 1.968 264 A HA 0.047 4.380 4.320 0.022 0.000 0.217 264 A C 2.379 179.906 177.584 -0.094 0.000 1.169 264 A CA 1.581 53.393 52.037 -0.376 0.000 0.638 264 A CB -0.949 17.666 19.000 -0.642 0.000 0.812 264 A HN 0.450 nan 8.150 nan 0.000 0.446 265 G N -1.261 107.580 108.800 0.068 0.000 2.719 265 G HA2 0.044 4.017 3.960 0.022 0.000 0.211 265 G HA3 0.044 4.017 3.960 0.022 0.000 0.211 265 G C 1.421 176.443 174.900 0.204 0.000 1.140 265 G CA 0.848 46.020 45.100 0.119 0.000 0.790 265 G HN 0.747 nan 8.290 nan 0.000 0.529 266 H N 0.490 119.610 119.070 0.084 0.000 2.307 266 H HA 0.147 4.716 4.556 0.021 0.000 0.303 266 H C 1.681 177.066 175.328 0.095 0.000 1.073 266 H CA 1.495 57.604 56.048 0.101 0.000 1.338 266 H CB -0.386 29.429 29.762 0.089 0.000 1.389 266 H HN 0.377 nan 8.280 nan 0.000 0.503 267 E N 0.382 120.211 120.200 -0.618 0.000 2.250 267 E HA -0.041 4.322 4.350 0.022 0.000 0.192 267 E C 2.281 178.820 176.600 -0.103 0.000 0.986 267 E CA 0.939 57.090 56.400 -0.415 0.000 0.849 267 E CB 0.272 29.641 29.700 -0.551 0.000 0.797 267 E HN 0.730 nan 8.360 nan 0.000 0.482 268 T N -0.860 113.676 114.554 -0.029 0.000 2.652 268 T HA -0.176 4.187 4.350 0.022 0.000 0.267 268 T C 2.063 176.831 174.700 0.113 0.000 1.039 268 T CA 1.851 63.989 62.100 0.063 0.000 1.153 268 T CB -0.751 68.162 68.868 0.076 0.000 0.863 268 T HN -0.036 nan 8.240 nan 0.000 0.428 269 T N 2.281 116.914 114.554 0.131 0.000 2.857 269 T HA -0.038 4.325 4.350 0.022 0.000 0.266 269 T C 2.549 177.337 174.700 0.147 0.000 1.048 269 T CA 1.411 63.617 62.100 0.177 0.000 1.139 269 T CB -0.516 68.484 68.868 0.221 0.000 0.874 269 T HN 0.729 nan 8.240 nan 0.000 0.455 270 S N 1.478 117.238 115.700 0.100 0.000 2.383 270 S HA 0.029 4.512 4.470 0.022 0.000 0.227 270 S C 2.420 177.060 174.600 0.066 0.000 1.026 270 S CA 1.047 59.295 58.200 0.081 0.000 0.981 270 S CB -1.047 62.179 63.200 0.043 0.000 0.818 270 S HN 0.487 nan 8.310 nan 0.000 0.472 271 G N 1.956 110.793 108.800 0.062 0.000 2.422 271 G HA2 -0.097 3.876 3.960 0.022 0.000 0.218 271 G HA3 -0.097 3.876 3.960 0.022 0.000 0.218 271 G C 1.374 176.413 174.900 0.232 0.000 1.146 271 G CA 0.980 46.124 45.100 0.073 0.000 0.769 271 G HN 0.493 nan 8.290 nan 0.000 0.547 272 L N 0.411 121.791 121.223 0.261 0.000 2.017 272 L HA 0.110 4.463 4.340 0.022 0.000 0.208 272 L C 2.639 179.672 176.870 0.270 0.000 1.073 272 L CA 1.454 56.480 54.840 0.310 0.000 0.745 272 L CB -0.589 41.615 42.059 0.243 0.000 0.894 272 L HN 0.194 nan 8.230 nan 0.000 0.432 273 L N -0.907 120.434 121.223 0.197 0.000 2.083 273 L HA -0.203 4.150 4.340 0.022 0.000 0.209 273 L C 2.472 179.443 176.870 0.167 0.000 1.083 273 L CA 1.444 56.388 54.840 0.173 0.000 0.752 273 L CB -0.553 41.593 42.059 0.145 0.000 0.899 273 L HN 0.280 nan 8.230 nan 0.000 0.433 274 S N -0.710 115.060 115.700 0.115 0.000 2.357 274 S HA -0.093 4.390 4.470 0.022 0.000 0.221 274 S C 1.753 176.360 174.600 0.012 0.000 1.031 274 S CA 1.069 59.312 58.200 0.070 0.000 0.982 274 S CB -0.325 62.821 63.200 -0.089 0.000 0.853 274 S HN 0.212 nan 8.310 nan 0.000 0.458 275 F N 2.115 122.107 119.950 0.070 0.000 2.171 275 F HA -0.048 4.493 4.527 0.023 0.000 0.300 275 F C 2.547 178.452 175.800 0.176 0.000 1.090 275 F CA 0.633 58.657 58.000 0.041 0.000 1.293 275 F CB -0.938 38.184 39.000 0.204 0.000 1.013 275 F HN 0.174 nan 8.300 nan 0.000 0.486 276 A N -0.268 122.789 122.820 0.395 0.000 1.902 276 A HA -0.158 4.175 4.320 0.022 0.000 0.217 276 A C 2.128 179.828 177.584 0.193 0.000 1.181 276 A CA 1.526 53.763 52.037 0.333 0.000 0.623 276 A CB -1.076 18.088 19.000 0.274 0.000 0.818 276 A HN 0.319 nan 8.150 nan 0.000 0.443 277 L N -1.485 119.837 121.223 0.165 0.000 2.056 277 L HA -0.116 4.237 4.340 0.022 0.000 0.207 277 L C 2.289 179.222 176.870 0.105 0.000 1.078 277 L CA 2.312 57.220 54.840 0.112 0.000 0.749 277 L CB -1.029 41.111 42.059 0.135 0.000 0.901 277 L HN 0.559 nan 8.230 nan 0.000 0.433 278 Y N -0.627 119.547 120.300 -0.210 0.000 2.081 278 Y HA -0.340 4.222 4.550 0.021 0.000 0.280 278 Y C 2.201 177.826 175.900 -0.458 0.000 1.163 278 Y CA 2.181 59.846 58.100 -0.725 0.000 1.135 278 Y CB -0.655 37.100 38.460 -1.175 0.000 0.970 278 Y HN 0.184 nan 8.280 nan 0.000 0.498 279 F N 0.118 119.888 119.950 -0.299 0.000 2.171 279 F HA -0.224 4.316 4.527 0.022 0.000 0.300 279 F C 2.251 177.703 175.800 -0.580 0.000 1.090 279 F CA 1.415 58.984 58.000 -0.719 0.000 1.293 279 F CB -0.855 37.221 39.000 -1.541 0.000 1.013 279 F HN 0.103 nan 8.300 nan 0.000 0.486 280 L N -0.231 120.904 121.223 -0.147 0.000 2.017 280 L HA -0.182 4.171 4.340 0.022 0.000 0.208 280 L C 2.535 179.393 176.870 -0.020 0.000 1.073 280 L CA 1.435 56.274 54.840 -0.001 0.000 0.745 280 L CB -0.956 41.151 42.059 0.080 0.000 0.894 280 L HN 0.149 nan 8.230 nan 0.000 0.432 281 V N -3.435 116.443 119.914 -0.061 0.000 2.759 281 V HA -0.116 4.017 4.120 0.022 0.000 0.256 281 V C 2.127 178.159 176.094 -0.103 0.000 1.080 281 V CA 1.209 63.498 62.300 -0.019 0.000 1.101 281 V CB -0.614 31.250 31.823 0.068 0.000 0.698 281 V HN 0.316 nan 8.190 nan 0.000 0.477 282 K N 1.081 121.330 120.400 -0.251 0.000 2.459 282 K HA 0.189 4.522 4.320 0.022 0.000 0.193 282 K C 0.266 176.816 176.600 -0.083 0.000 1.030 282 K CA 0.262 56.410 56.287 -0.232 0.000 1.026 282 K CB -0.160 32.072 32.500 -0.447 0.000 0.809 282 K HN 0.569 nan 8.250 nan 0.000 0.504 283 N N 1.157 119.837 118.700 -0.034 0.000 2.791 283 N HA 0.142 4.895 4.740 0.022 0.000 0.265 283 N C -2.409 173.133 175.510 0.053 0.000 1.580 283 N CA -1.124 51.964 53.050 0.063 0.000 0.809 283 N CB 1.721 40.325 38.487 0.195 0.000 1.178 283 N HN -0.175 nan 8.380 nan 0.000 0.499 284 P HA -0.140 nan 4.420 nan 0.000 0.217 284 P C 0.835 178.090 177.300 -0.074 0.000 1.148 284 P CA 1.521 64.562 63.100 -0.100 0.000 0.828 284 P CB 0.238 31.807 31.700 -0.217 0.000 0.783 285 H N -1.827 117.309 119.070 0.110 0.000 2.428 285 H HA -0.033 4.536 4.556 0.021 0.000 0.296 285 H C 1.790 177.201 175.328 0.138 0.000 1.062 285 H CA 0.560 56.670 56.048 0.103 0.000 1.350 285 H CB -0.500 29.314 29.762 0.087 0.000 1.403 285 H HN -0.074 nan 8.280 nan 0.000 0.533 286 V N 0.844 120.940 119.914 0.303 0.000 2.379 286 V HA -0.198 3.935 4.120 0.022 0.000 0.245 286 V C 2.392 178.692 176.094 0.343 0.000 1.044 286 V CA 1.347 63.875 62.300 0.380 0.000 1.036 286 V CB -0.458 31.649 31.823 0.473 0.000 0.664 286 V HN 0.394 nan 8.190 nan 0.000 0.453 287 L N 0.011 121.385 121.223 0.253 0.000 2.042 287 L HA -0.277 4.076 4.340 0.022 0.000 0.210 287 L C 2.682 179.669 176.870 0.194 0.000 1.076 287 L CA 2.252 57.226 54.840 0.223 0.000 0.749 287 L CB -0.259 41.904 42.059 0.173 0.000 0.893 287 L HN 0.428 nan 8.230 nan 0.000 0.432 288 Q N 0.693 120.585 119.800 0.154 0.000 2.030 288 Q HA -0.322 4.031 4.340 0.022 0.000 0.204 288 Q C 2.170 178.219 176.000 0.080 0.000 0.986 288 Q CA 2.510 58.382 55.803 0.116 0.000 0.843 288 Q CB -0.261 28.546 28.738 0.115 0.000 0.904 288 Q HN 0.389 nan 8.270 nan 0.000 0.420 289 K N -0.970 119.459 120.400 0.048 0.000 2.057 289 K HA -0.111 4.222 4.320 0.022 0.000 0.207 289 K C 1.896 178.448 176.600 -0.079 0.000 1.049 289 K CA 1.277 57.488 56.287 -0.125 0.000 0.931 289 K CB -0.362 31.914 32.500 -0.373 0.000 0.714 289 K HN 0.299 nan 8.250 nan 0.000 0.440 290 A N 0.783 123.704 122.820 0.168 0.000 1.930 290 A HA -0.036 4.297 4.320 0.022 0.000 0.217 290 A C 2.285 179.981 177.584 0.187 0.000 1.175 290 A CA 1.640 53.864 52.037 0.311 0.000 0.627 290 A CB -0.707 18.541 19.000 0.413 0.000 0.815 290 A HN 0.456 nan 8.150 nan 0.000 0.443 291 A N -0.179 122.738 122.820 0.161 0.000 1.930 291 A HA -0.145 4.188 4.320 0.022 0.000 0.217 291 A C 1.899 179.529 177.584 0.076 0.000 1.175 291 A CA 1.610 53.727 52.037 0.132 0.000 0.627 291 A CB -0.459 18.624 19.000 0.138 0.000 0.815 291 A HN 0.628 nan 8.150 nan 0.000 0.443 292 E N -0.655 119.574 120.200 0.050 0.000 2.072 292 E HA -0.205 4.158 4.350 0.022 0.000 0.191 292 E C 2.057 178.667 176.600 0.017 0.000 0.985 292 E CA 1.181 57.592 56.400 0.017 0.000 0.801 292 E CB -0.113 29.582 29.700 -0.008 0.000 0.750 292 E HN 0.823 nan 8.360 nan 0.000 0.452 293 E N 0.713 120.931 120.200 0.029 0.000 2.051 293 E HA -0.208 4.155 4.350 0.022 0.000 0.192 293 E C 2.049 178.680 176.600 0.052 0.000 0.991 293 E CA 1.021 57.448 56.400 0.045 0.000 0.799 293 E CB -0.071 29.683 29.700 0.090 0.000 0.748 293 E HN 0.210 nan 8.360 nan 0.000 0.449 294 A N 1.230 124.092 122.820 0.070 0.000 1.908 294 A HA -0.128 4.205 4.320 0.022 0.000 0.218 294 A C 2.403 179.998 177.584 0.017 0.000 1.181 294 A CA 1.929 54.000 52.037 0.057 0.000 0.627 294 A CB -0.810 18.241 19.000 0.085 0.000 0.818 294 A HN 0.436 nan 8.150 nan 0.000 0.445 295 A N -0.490 122.334 122.820 0.007 0.000 1.898 295 A HA -0.136 4.197 4.320 0.022 0.000 0.216 295 A C 2.247 179.823 177.584 -0.013 0.000 1.181 295 A CA 1.698 53.723 52.037 -0.019 0.000 0.620 295 A CB -0.459 18.530 19.000 -0.019 0.000 0.819 295 A HN 0.564 nan 8.150 nan 0.000 0.442 296 R N -0.606 119.894 120.500 -0.000 0.000 2.066 296 R HA -0.071 4.282 4.340 0.022 0.000 0.232 296 R C 1.859 178.161 176.300 0.003 0.000 1.131 296 R CA 1.850 57.951 56.100 0.000 0.000 0.955 296 R CB -0.268 30.034 30.300 0.003 0.000 0.851 296 R HN 0.301 nan 8.270 nan 0.000 0.432 297 V N 1.029 120.949 119.914 0.010 0.000 2.446 297 V HA -0.046 4.087 4.120 0.022 0.000 0.244 297 V C 1.277 177.376 176.094 0.009 0.000 1.039 297 V CA 0.913 63.220 62.300 0.011 0.000 1.045 297 V CB -0.057 31.778 31.823 0.019 0.000 0.681 297 V HN 0.243 nan 8.190 nan 0.000 0.459 298 L N 2.111 123.338 121.223 0.007 0.000 2.423 298 L HA 0.132 4.485 4.340 0.022 0.000 0.249 298 L C 1.151 178.019 176.870 -0.003 0.000 1.276 298 L CA -0.104 54.742 54.840 0.009 0.000 1.199 298 L CB 0.312 42.377 42.059 0.011 0.000 1.407 298 L HN 0.288 nan 8.230 nan 0.000 0.410 299 V N -3.971 115.945 119.914 0.003 0.000 3.649 299 V HA 0.158 4.291 4.120 0.022 0.000 0.275 299 V C 0.571 176.668 176.094 0.005 0.000 1.281 299 V CA 0.186 62.485 62.300 -0.002 0.000 1.143 299 V CB -0.338 31.485 31.823 -0.000 0.000 0.892 299 V HN 0.375 nan 8.190 nan 0.000 0.441 300 D N 1.217 121.628 120.400 0.019 0.000 2.326 300 D HA 0.396 5.049 4.640 0.022 0.000 0.251 300 D C -1.901 174.422 176.300 0.039 0.000 1.023 300 D CA -2.068 51.949 54.000 0.028 0.000 0.966 300 D CB 1.432 42.255 40.800 0.039 0.000 1.156 300 D HN 0.016 nan 8.370 nan 0.000 0.494 301 P HA -0.028 nan 4.420 nan 0.000 0.222 301 P C -0.045 177.301 177.300 0.076 0.000 1.147 301 P CA 0.710 63.842 63.100 0.055 0.000 0.790 301 P CB 0.525 32.246 31.700 0.037 0.000 0.780 302 V N -0.754 119.203 119.914 0.071 0.000 2.971 302 V HA 0.380 4.513 4.120 0.022 0.000 0.309 302 V C -2.580 173.578 176.094 0.106 0.000 1.130 302 V CA -2.211 60.139 62.300 0.082 0.000 0.964 302 V CB 2.668 34.527 31.823 0.059 0.000 1.029 302 V HN -0.209 nan 8.190 nan 0.000 0.427 303 P HA 0.313 nan 4.420 nan 0.000 0.275 303 P C -0.716 176.759 177.300 0.292 0.000 1.227 303 P CA -0.088 63.111 63.100 0.165 0.000 0.781 303 P CB 0.699 32.492 31.700 0.156 0.000 0.906 304 S N 1.894 117.689 115.700 0.160 0.000 2.693 304 S HA 0.194 4.677 4.470 0.022 0.000 0.276 304 S C 0.905 175.381 174.600 -0.206 0.000 1.192 304 S CA -0.368 57.868 58.200 0.060 0.000 0.994 304 S CB 0.242 63.457 63.200 0.026 0.000 1.012 304 S HN 0.485 nan 8.310 nan 0.000 0.550 305 Y N 1.712 121.608 120.300 -0.673 0.000 2.128 305 Y HA -0.131 4.432 4.550 0.021 0.000 0.284 305 Y C 2.124 177.931 175.900 -0.154 0.000 1.154 305 Y CA 1.996 59.745 58.100 -0.585 0.000 1.149 305 Y CB -0.266 37.924 38.460 -0.449 0.000 0.976 305 Y HN 0.616 nan 8.280 nan 0.000 0.505 306 K N 0.216 120.578 120.400 -0.064 0.000 2.057 306 K HA -0.224 4.109 4.320 0.022 0.000 0.207 306 K C 2.053 178.580 176.600 -0.120 0.000 1.049 306 K CA 1.892 58.133 56.287 -0.076 0.000 0.931 306 K CB -0.456 32.062 32.500 0.029 0.000 0.714 306 K HN 0.555 nan 8.250 nan 0.000 0.440 307 Q N 0.555 120.311 119.800 -0.074 0.000 2.096 307 Q HA -0.124 4.229 4.340 0.022 0.000 0.204 307 Q C 2.212 178.173 176.000 -0.064 0.000 0.982 307 Q CA 1.284 57.062 55.803 -0.042 0.000 0.850 307 Q CB -0.164 28.575 28.738 0.001 0.000 0.901 307 Q HN 0.054 nan 8.270 nan 0.000 0.422 308 V N 1.349 121.200 119.914 -0.105 0.000 2.343 308 V HA -0.260 3.873 4.120 0.022 0.000 0.247 308 V C 1.963 177.970 176.094 -0.143 0.000 1.051 308 V CA 1.567 63.788 62.300 -0.132 0.000 1.036 308 V CB -0.442 31.249 31.823 -0.220 0.000 0.654 308 V HN 0.277 nan 8.190 nan 0.000 0.451 309 K N 0.284 120.557 120.400 -0.212 0.000 2.280 309 K HA -0.160 4.173 4.320 0.022 0.000 0.202 309 K C 1.934 178.495 176.600 -0.065 0.000 1.047 309 K CA 1.154 57.348 56.287 -0.154 0.000 0.942 309 K CB -0.441 31.935 32.500 -0.208 0.000 0.739 309 K HN 0.608 nan 8.250 nan 0.000 0.457 310 Q N 0.223 119.992 119.800 -0.052 0.000 2.451 310 Q HA 0.123 4.476 4.340 0.022 0.000 0.206 310 Q C 0.345 176.352 176.000 0.012 0.000 0.947 310 Q CA 0.044 55.840 55.803 -0.011 0.000 0.937 310 Q CB 0.085 28.819 28.738 -0.007 0.000 1.025 310 Q HN 0.177 nan 8.270 nan 0.000 0.511 311 L N 1.906 123.133 121.223 0.008 0.000 2.416 311 L HA 0.042 4.395 4.340 0.022 0.000 0.243 311 L C 0.929 177.834 176.870 0.059 0.000 1.373 311 L CA -0.407 54.458 54.840 0.041 0.000 1.227 311 L CB -0.099 41.978 42.059 0.031 0.000 1.428 311 L HN -0.013 nan 8.230 nan 0.000 0.425 312 K N 0.400 120.846 120.400 0.077 0.000 2.025 312 K HA -0.192 4.141 4.320 0.022 0.000 0.207 312 K C 1.761 178.427 176.600 0.110 0.000 1.049 312 K CA 1.485 57.821 56.287 0.082 0.000 0.933 312 K CB -0.394 32.158 32.500 0.087 0.000 0.714 312 K HN 0.387 nan 8.250 nan 0.000 0.438 313 Y N 1.627 121.949 120.300 0.036 0.000 2.242 313 Y HA -0.174 4.389 4.550 0.022 0.000 0.291 313 Y C 2.095 178.029 175.900 0.056 0.000 1.137 313 Y CA 0.835 58.962 58.100 0.046 0.000 1.181 313 Y CB -0.095 38.397 38.460 0.053 0.000 0.989 313 Y HN -0.234 nan 8.280 nan 0.000 0.527 314 V N -0.363 119.629 119.914 0.129 0.000 2.407 314 V HA -0.281 3.852 4.120 0.022 0.000 0.248 314 V C 2.553 178.645 176.094 -0.002 0.000 1.055 314 V CA 1.917 64.261 62.300 0.075 0.000 1.049 314 V CB -1.468 30.418 31.823 0.106 0.000 0.662 314 V HN 0.608 nan 8.190 nan 0.000 0.455 315 G N -0.737 108.058 108.800 -0.010 0.000 2.422 315 G HA2 -0.255 3.718 3.960 0.022 0.000 0.218 315 G HA3 -0.255 3.718 3.960 0.022 0.000 0.218 315 G C 1.607 176.434 174.900 -0.123 0.000 1.146 315 G CA 1.011 46.091 45.100 -0.032 0.000 0.769 315 G HN 0.450 nan 8.290 nan 0.000 0.547 316 M N -0.022 119.467 119.600 -0.184 0.000 2.175 316 M HA -0.003 4.490 4.480 0.022 0.000 0.264 316 M C 2.647 178.733 176.300 -0.357 0.000 1.063 316 M CA 0.668 55.794 55.300 -0.289 0.000 1.119 316 M CB -0.217 32.213 32.600 -0.285 0.000 1.377 316 M HN 0.081 nan 8.290 nan 0.000 0.415 317 V N 0.924 120.646 119.914 -0.321 0.000 2.332 317 V HA -0.269 3.864 4.120 0.022 0.000 0.248 317 V C 2.275 178.390 176.094 0.035 0.000 1.055 317 V CA 1.736 63.971 62.300 -0.109 0.000 1.038 317 V CB -0.634 31.214 31.823 0.042 0.000 0.651 317 V HN 0.456 nan 8.190 nan 0.000 0.450 318 L N -0.092 121.133 121.223 0.004 0.000 2.056 318 L HA -0.147 4.206 4.340 0.022 0.000 0.207 318 L C 2.463 179.325 176.870 -0.014 0.000 1.078 318 L CA 1.446 56.327 54.840 0.068 0.000 0.749 318 L CB -0.738 41.372 42.059 0.084 0.000 0.901 318 L HN 0.353 nan 8.230 nan 0.000 0.433 319 N N -0.061 118.498 118.700 -0.235 0.000 2.166 319 N HA -0.217 4.536 4.740 0.022 0.000 0.186 319 N C 1.845 177.001 175.510 -0.589 0.000 1.019 319 N CA 1.219 53.961 53.050 -0.513 0.000 0.856 319 N CB -0.052 37.656 38.487 -1.298 0.000 0.993 319 N HN 0.309 nan 8.380 nan 0.000 0.426 320 E N 0.786 120.695 120.200 -0.486 0.000 2.216 320 E HA 0.092 4.455 4.350 0.022 0.000 0.192 320 E C 1.696 178.245 176.600 -0.086 0.000 0.988 320 E CA 0.837 57.047 56.400 -0.316 0.000 0.834 320 E CB -0.154 29.174 29.700 -0.619 0.000 0.772 320 E HN 0.277 nan 8.360 nan 0.000 0.479 321 A N 0.422 123.351 122.820 0.183 0.000 1.930 321 A HA -0.071 4.262 4.320 0.022 0.000 0.217 321 A C 2.175 179.879 177.584 0.200 0.000 1.175 321 A CA 1.129 53.382 52.037 0.359 0.000 0.627 321 A CB -0.598 18.705 19.000 0.505 0.000 0.815 321 A HN 0.341 nan 8.150 nan 0.000 0.443 322 L N -1.135 120.174 121.223 0.143 0.000 2.201 322 L HA -0.111 4.242 4.340 0.022 0.000 0.212 322 L C 2.725 179.701 176.870 0.177 0.000 1.105 322 L CA 1.251 56.163 54.840 0.119 0.000 0.775 322 L CB -0.400 41.705 42.059 0.076 0.000 0.913 322 L HN 0.459 nan 8.230 nan 0.000 0.440 323 R N 0.598 121.189 120.500 0.152 0.000 2.073 323 R HA -0.153 4.200 4.340 0.022 0.000 0.234 323 R C 2.291 178.549 176.300 -0.070 0.000 1.134 323 R CA 1.452 57.549 56.100 -0.005 0.000 0.952 323 R CB -0.134 29.974 30.300 -0.320 0.000 0.850 323 R HN 0.286 nan 8.270 nan 0.000 0.433 324 L N -1.406 119.677 121.223 -0.233 0.000 2.072 324 L HA -0.055 4.298 4.340 0.022 0.000 0.205 324 L C 0.455 176.783 176.870 -0.903 0.000 1.079 324 L CA 0.940 55.459 54.840 -0.535 0.000 0.752 324 L CB 0.020 41.804 42.059 -0.458 0.000 0.906 324 L HN 0.255 nan 8.230 nan 0.000 0.436 325 W N 0.167 121.371 121.300 -0.161 0.000 2.036 325 W HA 0.273 4.947 4.660 0.023 0.000 0.294 325 W C -2.228 174.125 176.519 -0.278 0.000 0.948 325 W CA -1.820 55.279 57.345 -0.408 0.000 1.774 325 W CB 0.473 29.212 29.460 -1.201 0.000 1.950 325 W HN -0.198 nan 8.180 nan 0.000 0.384 326 P HA -0.056 nan 4.420 nan 0.000 0.261 326 P C 1.022 178.355 177.300 0.056 0.000 1.183 326 P CA 0.909 64.014 63.100 0.008 0.000 0.761 326 P CB 1.187 32.849 31.700 -0.065 0.000 0.785 327 T N -0.159 114.438 114.554 0.072 0.000 3.113 327 T HA 0.197 4.560 4.350 0.022 0.000 0.256 327 T C 0.937 175.704 174.700 0.112 0.000 1.131 327 T CA 0.181 62.372 62.100 0.152 0.000 1.074 327 T CB 0.037 69.026 68.868 0.201 0.000 0.944 327 T HN 0.447 nan 8.240 nan 0.000 0.516 328 A N 3.017 125.880 122.820 0.072 0.000 2.786 328 A HA 0.595 4.928 4.320 0.022 0.000 0.346 328 A C -1.523 176.123 177.584 0.104 0.000 1.265 328 A CA -1.515 50.586 52.037 0.106 0.000 0.858 328 A CB 0.901 19.978 19.000 0.127 0.000 1.118 328 A HN 0.198 nan 8.150 nan 0.000 0.482 329 P HA 0.145 nan 4.420 nan 0.000 0.241 329 P C 0.325 177.643 177.300 0.032 0.000 1.191 329 P CA 1.079 64.213 63.100 0.056 0.000 0.771 329 P CB 0.390 32.142 31.700 0.088 0.000 0.929 330 A N -0.037 122.828 122.820 0.075 0.000 2.520 330 A HA 0.663 4.996 4.320 0.022 0.000 0.298 330 A C -1.178 176.475 177.584 0.115 0.000 1.051 330 A CA -0.638 51.407 52.037 0.012 0.000 0.690 330 A CB 0.941 19.947 19.000 0.011 0.000 1.281 330 A HN 0.073 nan 8.150 nan 0.000 0.402 331 F N -0.131 119.797 119.950 -0.037 0.000 2.613 331 F HA 0.890 5.427 4.527 0.017 0.000 0.314 331 F C -0.175 175.571 175.800 -0.090 0.000 1.075 331 F CA -0.964 57.004 58.000 -0.053 0.000 0.945 331 F CB 1.672 40.652 39.000 -0.033 0.000 1.310 331 F HN 0.519 nan 8.300 nan 0.000 0.467 332 S N 1.859 117.631 115.700 0.120 0.000 2.482 332 S HA 0.865 5.348 4.470 0.022 0.000 0.303 332 S C -1.194 173.451 174.600 0.075 0.000 1.091 332 S CA -0.517 57.674 58.200 -0.014 0.000 1.057 332 S CB 0.839 64.016 63.200 -0.040 0.000 1.031 332 S HN 0.696 nan 8.310 nan 0.000 0.485 333 L N 3.875 125.115 121.223 0.028 0.000 2.333 333 L HA 0.683 5.036 4.340 0.022 0.000 0.263 333 L C -1.230 175.742 176.870 0.170 0.000 1.014 333 L CA -1.199 53.694 54.840 0.089 0.000 0.820 333 L CB 1.880 43.945 42.059 0.011 0.000 1.352 333 L HN 0.802 nan 8.230 nan 0.000 0.421 334 Y N -0.082 120.309 120.300 0.151 0.000 2.499 334 Y HA 0.857 5.425 4.550 0.029 0.000 0.347 334 Y C -0.336 175.689 175.900 0.209 0.000 0.987 334 Y CA -1.508 56.682 58.100 0.149 0.000 1.044 334 Y CB 1.429 39.951 38.460 0.103 0.000 1.245 334 Y HN 0.570 nan 8.280 nan 0.000 0.461 335 A N 3.917 126.846 122.820 0.181 0.000 2.404 335 A HA 0.274 4.607 4.320 0.022 0.000 0.273 335 A C 0.677 178.181 177.584 -0.133 0.000 1.144 335 A CA -0.609 51.358 52.037 -0.117 0.000 0.806 335 A CB 0.158 19.141 19.000 -0.028 0.000 1.080 335 A HN 0.999 nan 8.150 nan 0.000 0.509 336 K N 0.825 121.019 120.400 -0.342 0.000 2.147 336 K HA -0.051 4.282 4.320 0.022 0.000 0.205 336 K C 0.258 176.804 176.600 -0.089 0.000 1.049 336 K CA 1.193 57.387 56.287 -0.155 0.000 0.936 336 K CB 0.104 32.473 32.500 -0.217 0.000 0.722 336 K HN 0.746 nan 8.250 nan 0.000 0.446 337 E N 0.024 120.127 120.200 -0.162 0.000 2.449 337 E HA 0.141 4.504 4.350 0.022 0.000 0.278 337 E C -1.409 175.123 176.600 -0.114 0.000 0.992 337 E CA -0.720 55.614 56.400 -0.110 0.000 0.807 337 E CB 1.111 30.743 29.700 -0.113 0.000 1.350 337 E HN -0.050 nan 8.360 nan 0.000 0.462 338 D N 0.939 121.298 120.400 -0.069 0.000 2.478 338 D HA 0.228 4.881 4.640 0.022 0.000 0.234 338 D C 0.156 176.415 176.300 -0.069 0.000 1.154 338 D CA 1.031 55.001 54.000 -0.049 0.000 0.874 338 D CB 0.690 41.472 40.800 -0.030 0.000 1.198 338 D HN 0.266 nan 8.370 nan 0.000 0.455 339 T N -0.555 113.973 114.554 -0.042 0.000 2.733 339 T HA 0.372 4.735 4.350 0.022 0.000 0.312 339 T C -1.853 172.863 174.700 0.026 0.000 1.590 339 T CA -0.682 61.395 62.100 -0.037 0.000 1.005 339 T CB 0.927 69.726 68.868 -0.115 0.000 1.528 339 T HN 0.005 nan 8.240 nan 0.000 0.496 340 V N 3.107 123.046 119.914 0.041 0.000 2.444 340 V HA 0.609 4.742 4.120 0.022 0.000 0.294 340 V C -0.321 175.835 176.094 0.103 0.000 1.022 340 V CA -0.776 61.562 62.300 0.063 0.000 0.850 340 V CB 1.278 33.113 31.823 0.020 0.000 0.992 340 V HN 0.805 nan 8.190 nan 0.000 0.426 341 L N 4.889 126.209 121.223 0.161 0.000 2.290 341 L HA 0.720 5.073 4.340 0.022 0.000 0.284 341 L C 1.155 178.121 176.870 0.159 0.000 1.078 341 L CA 1.444 56.399 54.840 0.191 0.000 0.815 341 L CB 0.954 43.145 42.059 0.218 0.000 1.162 341 L HN 0.947 nan 8.230 nan 0.000 0.435 342 G N 3.162 112.027 108.800 0.107 0.000 2.187 342 G HA2 -0.154 3.819 3.960 0.022 0.000 0.261 342 G HA3 -0.154 3.819 3.960 0.022 0.000 0.261 342 G C 1.039 175.936 174.900 -0.005 0.000 1.000 342 G CA 0.665 45.807 45.100 0.072 0.000 0.718 342 G HN 1.988 nan 8.290 nan 0.000 0.519 343 G N -1.262 107.525 108.800 -0.021 0.000 2.179 343 G HA2 -0.258 3.715 3.960 0.022 0.000 0.260 343 G HA3 -0.258 3.715 3.960 0.022 0.000 0.260 343 G C 0.688 175.504 174.900 -0.140 0.000 0.977 343 G CA 1.310 46.374 45.100 -0.060 0.000 0.641 343 G HN 1.092 nan 8.290 nan 0.000 0.533 344 E N -1.727 118.315 120.200 -0.264 0.000 2.505 344 E HA 0.224 4.587 4.350 0.022 0.000 0.212 344 E C -0.498 175.740 176.600 -0.604 0.000 0.825 344 E CA -0.082 56.003 56.400 -0.524 0.000 1.333 344 E CB 0.736 29.918 29.700 -0.865 0.000 1.319 344 E HN 0.455 nan 8.360 nan 0.000 0.658 345 Y N 2.121 122.434 120.300 0.021 0.000 2.575 345 Y HA 0.360 4.921 4.550 0.019 0.000 0.326 345 Y C -2.525 173.393 175.900 0.029 0.000 0.979 345 Y CA -3.386 54.728 58.100 0.023 0.000 1.286 345 Y CB 0.645 39.117 38.460 0.020 0.000 1.093 345 Y HN -0.113 nan 8.280 nan 0.000 0.501 346 P HA 0.159 nan 4.420 nan 0.000 0.268 346 P C -0.635 176.726 177.300 0.102 0.000 1.204 346 P CA 0.221 63.373 63.100 0.087 0.000 0.768 346 P CB 0.855 32.586 31.700 0.051 0.000 0.842 347 L N 2.269 123.544 121.223 0.088 0.000 2.370 347 L HA 0.461 4.814 4.340 0.022 0.000 0.266 347 L C 0.466 177.363 176.870 0.045 0.000 1.002 347 L CA -0.836 54.053 54.840 0.082 0.000 0.818 347 L CB 2.105 44.242 42.059 0.130 0.000 1.325 347 L HN 0.267 nan 8.230 nan 0.000 0.418 348 E N 1.482 121.705 120.200 0.038 0.000 2.242 348 E HA 0.221 4.584 4.350 0.022 0.000 0.275 348 E C -0.745 175.867 176.600 0.019 0.000 1.002 348 E CA -0.940 55.471 56.400 0.018 0.000 0.841 348 E CB 1.832 31.541 29.700 0.015 0.000 1.109 348 E HN 0.318 nan 8.360 nan 0.000 0.394 349 K N 0.991 121.391 120.400 -0.000 0.000 2.543 349 K HA -0.134 4.199 4.320 0.022 0.000 0.279 349 K C 0.745 177.369 176.600 0.040 0.000 1.001 349 K CA 1.305 57.596 56.287 0.008 0.000 1.088 349 K CB -0.144 32.349 32.500 -0.011 0.000 0.863 349 K HN 0.778 nan 8.250 nan 0.000 0.488 350 G N 2.986 111.850 108.800 0.108 0.000 2.225 350 G HA2 -0.228 3.745 3.960 0.022 0.000 0.254 350 G HA3 -0.228 3.745 3.960 0.022 0.000 0.254 350 G C -0.330 174.640 174.900 0.117 0.000 0.988 350 G CA 0.261 45.428 45.100 0.112 0.000 0.625 350 G HN 0.763 nan 8.290 nan 0.000 0.527 351 D N 1.124 121.587 120.400 0.105 0.000 2.443 351 D HA 0.406 5.059 4.640 0.022 0.000 0.239 351 D C 0.607 176.976 176.300 0.115 0.000 1.136 351 D CA 0.323 54.374 54.000 0.086 0.000 0.879 351 D CB 0.897 41.742 40.800 0.075 0.000 1.195 351 D HN 0.584 nan 8.370 nan 0.000 0.443 352 E N 2.002 122.235 120.200 0.056 0.000 2.216 352 E HA 0.381 4.744 4.350 0.022 0.000 0.279 352 E C -0.901 175.655 176.600 -0.074 0.000 0.997 352 E CA -0.590 55.826 56.400 0.027 0.000 0.817 352 E CB 0.707 30.400 29.700 -0.012 0.000 1.096 352 E HN 0.332 nan 8.360 nan 0.000 0.393 353 L N 3.828 124.983 121.223 -0.114 0.000 2.334 353 L HA 0.504 4.857 4.340 0.022 0.000 0.273 353 L C -0.203 176.457 176.870 -0.350 0.000 1.013 353 L CA -1.079 53.601 54.840 -0.266 0.000 0.816 353 L CB 1.786 43.659 42.059 -0.310 0.000 1.278 353 L HN 0.537 nan 8.230 nan 0.000 0.431 354 M N 2.527 121.814 119.600 -0.520 0.000 2.253 354 M HA 0.361 4.854 4.480 0.022 0.000 0.314 354 M C -0.838 175.167 176.300 -0.493 0.000 1.019 354 M CA -0.649 54.325 55.300 -0.542 0.000 0.932 354 M CB 2.111 34.225 32.600 -0.811 0.000 1.606 354 M HN 0.154 nan 8.290 nan 0.000 0.430 355 V N 4.849 124.399 119.914 -0.606 0.000 2.385 355 V HA 0.189 4.322 4.120 0.022 0.000 0.269 355 V C -0.094 175.747 176.094 -0.422 0.000 1.043 355 V CA -0.603 61.321 62.300 -0.627 0.000 0.906 355 V CB 1.209 32.329 31.823 -1.172 0.000 0.995 355 V HN 0.618 nan 8.190 nan 0.000 0.467 356 L N 7.052 128.143 121.223 -0.221 0.000 2.358 356 L HA 0.412 4.765 4.340 0.022 0.000 0.274 356 L C 1.000 177.770 176.870 -0.166 0.000 1.136 356 L CA 0.614 55.386 54.840 -0.114 0.000 0.970 356 L CB 0.120 42.167 42.059 -0.021 0.000 1.314 356 L HN 0.584 nan 8.230 nan 0.000 0.427 357 I N 4.462 124.904 120.570 -0.213 0.000 2.226 357 I HA -0.145 4.038 4.170 0.022 0.000 0.245 357 I C -0.556 175.274 176.117 -0.477 0.000 1.100 357 I CA 0.941 62.033 61.300 -0.347 0.000 1.374 357 I CB -1.177 36.639 38.000 -0.307 0.000 1.057 357 I HN 0.495 nan 8.210 nan 0.000 0.413 358 P HA -0.174 nan 4.420 nan 0.000 0.220 358 P C 1.533 178.700 177.300 -0.221 0.000 1.148 358 P CA 1.236 64.156 63.100 -0.300 0.000 0.803 358 P CB 0.051 31.602 31.700 -0.248 0.000 0.782 359 Q N -0.628 119.087 119.800 -0.143 0.000 2.163 359 Q HA -0.043 4.310 4.340 0.022 0.000 0.198 359 Q C 1.919 177.917 176.000 -0.002 0.000 0.954 359 Q CA 0.692 56.458 55.803 -0.062 0.000 0.851 359 Q CB -1.181 27.546 28.738 -0.019 0.000 0.928 359 Q HN 0.065 nan 8.270 nan 0.000 0.459 360 L N 0.084 121.298 121.223 -0.015 0.000 2.013 360 L HA -0.213 4.140 4.340 0.022 0.000 0.212 360 L C 1.597 178.659 176.870 0.319 0.000 1.073 360 L CA 2.098 57.008 54.840 0.117 0.000 0.753 360 L CB -0.617 41.489 42.059 0.079 0.000 0.890 360 L HN 0.418 nan 8.230 nan 0.000 0.432 361 H N -1.134 117.980 119.070 0.074 0.000 2.567 361 H HA 0.010 4.578 4.556 0.020 0.000 0.276 361 H C 1.051 176.193 175.328 -0.311 0.000 1.016 361 H CA 0.265 56.268 56.048 -0.075 0.000 1.186 361 H CB 0.123 29.777 29.762 -0.179 0.000 1.351 361 H HN 0.370 nan 8.280 nan 0.000 0.605 362 R N 0.550 121.064 120.500 0.024 0.000 2.577 362 R HA 0.013 4.365 4.340 0.022 0.000 0.344 362 R C -0.330 176.058 176.300 0.148 0.000 1.037 362 R CA -0.225 55.871 56.100 -0.007 0.000 1.102 362 R CB 0.630 30.890 30.300 -0.067 0.000 1.313 362 R HN 0.098 nan 8.270 nan 0.000 0.561 363 D N 1.793 122.373 120.400 0.300 0.000 2.349 363 D HA -0.023 4.630 4.640 0.022 0.000 0.266 363 D C 0.525 176.977 176.300 0.252 0.000 1.293 363 D CA 0.476 54.622 54.000 0.244 0.000 0.926 363 D CB 0.832 41.772 40.800 0.233 0.000 1.090 363 D HN 0.022 nan 8.370 nan 0.000 0.502 364 K N 1.352 121.842 120.400 0.149 0.000 2.280 364 K HA -0.126 4.207 4.320 0.022 0.000 0.202 364 K C 1.848 178.488 176.600 0.067 0.000 1.047 364 K CA 1.402 57.758 56.287 0.115 0.000 0.942 364 K CB 0.003 32.545 32.500 0.070 0.000 0.739 364 K HN 0.523 nan 8.250 nan 0.000 0.457 365 T N -1.106 113.474 114.554 0.044 0.000 3.072 365 T HA 0.011 4.374 4.350 0.022 0.000 0.266 365 T C 1.613 176.274 174.700 -0.065 0.000 1.127 365 T CA 0.503 62.602 62.100 -0.003 0.000 1.107 365 T CB 0.031 68.900 68.868 0.003 0.000 0.910 365 T HN -0.041 nan 8.240 nan 0.000 0.513 366 I N -1.402 119.104 120.570 -0.107 0.000 2.947 366 I HA 0.282 4.465 4.170 0.022 0.000 0.263 366 I C 1.536 177.390 176.117 -0.439 0.000 1.130 366 I CA 0.351 61.437 61.300 -0.357 0.000 1.448 366 I CB -0.784 36.852 38.000 -0.606 0.000 1.222 366 I HN 0.324 nan 8.210 nan 0.000 0.453 367 W N 1.632 122.893 121.300 -0.065 0.000 3.114 367 W HA 0.438 5.113 4.660 0.025 0.000 0.279 367 W C 1.300 177.763 176.519 -0.093 0.000 1.277 367 W CA 0.893 58.175 57.345 -0.105 0.000 1.630 367 W CB 0.211 29.607 29.460 -0.107 0.000 1.087 367 W HN 0.247 nan 8.180 nan 0.000 0.637 368 G N 0.834 109.698 108.800 0.106 0.000 2.631 368 G HA2 -0.249 3.724 3.960 0.022 0.000 0.504 368 G HA3 -0.249 3.724 3.960 0.022 0.000 0.504 368 G C -0.052 174.889 174.900 0.068 0.000 1.306 368 G CA -0.158 44.978 45.100 0.060 0.000 0.897 368 G HN 0.003 nan 8.290 nan 0.000 0.520 369 D N 0.350 120.774 120.400 0.040 0.000 2.323 369 D HA 0.054 4.707 4.640 0.022 0.000 0.209 369 D C 1.595 177.912 176.300 0.029 0.000 0.973 369 D CA 1.282 55.302 54.000 0.034 0.000 0.874 369 D CB -0.003 40.812 40.800 0.023 0.000 0.930 369 D HN 0.583 nan 8.370 nan 0.000 0.521 370 D N 0.786 121.201 120.400 0.025 0.000 2.676 370 D HA -0.064 4.589 4.640 0.022 0.000 0.239 370 D C 1.652 177.946 176.300 -0.010 0.000 1.213 370 D CA -0.103 53.904 54.000 0.012 0.000 0.835 370 D CB -0.339 40.465 40.800 0.008 0.000 1.009 370 D HN 0.094 nan 8.370 nan 0.000 0.479 371 V N -2.586 117.321 119.914 -0.012 0.000 2.970 371 V HA -0.067 4.066 4.120 0.022 0.000 0.260 371 V C 1.563 177.591 176.094 -0.110 0.000 1.100 371 V CA 0.962 63.219 62.300 -0.070 0.000 1.122 371 V CB -0.340 31.452 31.823 -0.052 0.000 0.721 371 V HN 0.010 nan 8.190 nan 0.000 0.483 372 E N 0.358 120.529 120.200 -0.048 0.000 2.478 372 E HA 0.109 4.472 4.350 0.022 0.000 0.194 372 E C 0.454 177.063 176.600 0.016 0.000 1.045 372 E CA 0.117 56.504 56.400 -0.021 0.000 0.868 372 E CB 0.063 29.782 29.700 0.031 0.000 0.885 372 E HN 0.701 nan 8.360 nan 0.000 0.505 373 E N 0.362 120.560 120.200 -0.003 0.000 2.301 373 E HA 0.102 4.465 4.350 0.022 0.000 0.275 373 E C -0.500 176.096 176.600 -0.007 0.000 1.030 373 E CA -0.583 55.840 56.400 0.038 0.000 0.852 373 E CB 0.610 30.328 29.700 0.030 0.000 1.060 373 E HN -0.047 nan 8.360 nan 0.000 0.401 374 F N 3.201 123.086 119.950 -0.107 0.000 2.405 374 F HA 0.192 4.732 4.527 0.022 0.000 0.358 374 F C 0.457 176.201 175.800 -0.094 0.000 1.151 374 F CA -0.198 57.671 58.000 -0.219 0.000 1.161 374 F CB 0.290 39.134 39.000 -0.259 0.000 1.245 374 F HN 0.200 nan 8.300 nan 0.000 0.545 375 R N 7.928 128.113 120.500 -0.525 0.000 2.607 375 R HA 0.325 4.678 4.340 0.022 0.000 0.278 375 R C -2.379 173.693 176.300 -0.380 0.000 1.637 375 R CA -1.573 54.339 56.100 -0.314 0.000 1.325 375 R CB 0.941 31.155 30.300 -0.143 0.000 1.211 375 R HN 0.288 nan 8.270 nan 0.000 0.565 376 P HA -0.124 nan 4.420 nan 0.000 0.221 376 P C 0.140 177.364 177.300 -0.125 0.000 1.145 376 P CA 1.021 63.892 63.100 -0.383 0.000 0.795 376 P CB 0.394 31.753 31.700 -0.568 0.000 0.775 377 E N -0.901 119.269 120.200 -0.050 0.000 2.409 377 E HA -0.088 4.275 4.350 0.022 0.000 0.198 377 E C 1.844 178.421 176.600 -0.037 0.000 1.024 377 E CA 0.427 56.841 56.400 0.023 0.000 0.861 377 E CB -0.537 29.201 29.700 0.063 0.000 0.788 377 E HN 0.208 nan 8.360 nan 0.000 0.521 378 R N -0.582 119.851 120.500 -0.111 0.000 2.170 378 R HA -0.133 4.220 4.340 0.022 0.000 0.242 378 R C 0.609 176.681 176.300 -0.379 0.000 1.145 378 R CA 0.991 56.946 56.100 -0.241 0.000 0.984 378 R CB -0.169 29.902 30.300 -0.382 0.000 0.869 378 R HN 0.208 nan 8.270 nan 0.000 0.455 379 F N -0.258 119.619 119.950 -0.122 0.000 2.639 379 F HA 0.101 4.640 4.527 0.021 0.000 0.300 379 F C 1.749 177.504 175.800 -0.074 0.000 1.109 379 F CA -0.280 57.645 58.000 -0.124 0.000 1.335 379 F CB 0.369 39.249 39.000 -0.199 0.000 1.014 379 F HN -0.071 nan 8.300 nan 0.000 0.537 380 E N 1.336 121.568 120.200 0.054 0.000 2.051 380 E HA -0.211 4.152 4.350 0.022 0.000 0.192 380 E C 0.573 177.196 176.600 0.039 0.000 0.991 380 E CA 1.342 57.775 56.400 0.055 0.000 0.799 380 E CB -0.064 29.657 29.700 0.035 0.000 0.748 380 E HN 0.102 nan 8.360 nan 0.000 0.449 381 N N -0.274 118.426 118.700 0.000 0.000 2.776 381 N HA 0.240 4.993 4.740 0.022 0.000 0.245 381 N C -2.373 173.124 175.510 -0.022 0.000 1.121 381 N CA -2.115 50.932 53.050 -0.005 0.000 0.852 381 N CB 1.280 39.756 38.487 -0.019 0.000 1.142 381 N HN -0.079 nan 8.380 nan 0.000 0.514 382 P HA -0.058 nan 4.420 nan 0.000 0.219 382 P C 1.018 178.323 177.300 0.007 0.000 1.146 382 P CA 0.907 64.033 63.100 0.043 0.000 0.808 382 P CB 0.440 32.208 31.700 0.113 0.000 0.779 383 S N -1.077 114.625 115.700 0.003 0.000 2.474 383 S HA -0.028 4.455 4.470 0.022 0.000 0.235 383 S C 1.798 176.377 174.600 -0.035 0.000 0.997 383 S CA 1.052 59.249 58.200 -0.006 0.000 0.949 383 S CB -0.589 62.611 63.200 -0.000 0.000 0.766 383 S HN 0.168 nan 8.310 nan 0.000 0.517 384 A N 0.299 123.082 122.820 -0.061 0.000 2.238 384 A HA 0.366 4.699 4.320 0.022 0.000 0.210 384 A C 0.647 178.145 177.584 -0.144 0.000 1.179 384 A CA -0.119 51.863 52.037 -0.091 0.000 0.827 384 A CB -0.075 18.869 19.000 -0.094 0.000 0.856 384 A HN 0.425 nan 8.150 nan 0.000 0.488 385 I N 2.142 122.619 120.570 -0.156 0.000 2.379 385 I HA 0.188 4.371 4.170 0.022 0.000 0.290 385 I C -2.237 173.790 176.117 -0.150 0.000 1.063 385 I CA -1.935 59.223 61.300 -0.237 0.000 1.351 385 I CB 0.999 38.849 38.000 -0.249 0.000 1.410 385 I HN 0.049 nan 8.210 nan 0.000 0.505 386 P HA -0.034 nan 4.420 nan 0.000 0.266 386 P C -0.482 176.792 177.300 -0.043 0.000 1.195 386 P CA -0.229 62.815 63.100 -0.093 0.000 0.768 386 P CB 0.421 32.060 31.700 -0.102 0.000 0.838 387 Q N 1.986 121.762 119.800 -0.040 0.000 2.361 387 Q HA -0.080 4.273 4.340 0.022 0.000 0.276 387 Q C 0.177 176.134 176.000 -0.070 0.000 1.022 387 Q CA 0.287 56.013 55.803 -0.129 0.000 0.898 387 Q CB 0.066 28.668 28.738 -0.226 0.000 1.246 387 Q HN 0.567 nan 8.270 nan 0.000 0.410 388 H N 0.110 119.261 119.070 0.135 0.000 3.642 388 H HA -0.230 4.338 4.556 0.019 0.000 0.185 388 H C 0.649 176.091 175.328 0.189 0.000 0.992 388 H CA 1.028 57.167 56.048 0.151 0.000 1.216 388 H CB -1.619 28.206 29.762 0.105 0.000 1.055 388 H HN 0.658 nan 8.280 nan 0.000 0.351 389 A N 0.300 123.271 122.820 0.252 0.000 2.016 389 A HA 0.159 4.492 4.320 0.022 0.000 0.217 389 A C 0.700 178.647 177.584 0.605 0.000 1.162 389 A CA 0.967 53.174 52.037 0.283 0.000 0.662 389 A CB 0.099 19.080 19.000 -0.032 0.000 0.812 389 A HN 0.174 nan 8.150 nan 0.000 0.450 390 F N 0.448 120.622 119.950 0.374 0.000 2.500 390 F HA 0.504 5.042 4.527 0.019 0.000 0.349 390 F C -0.278 175.769 175.800 0.413 0.000 1.127 390 F CA -1.068 57.175 58.000 0.406 0.000 0.998 390 F CB 1.247 40.485 39.000 0.397 0.000 1.237 390 F HN -0.093 nan 8.300 nan 0.000 0.439 391 K N 7.326 127.894 120.400 0.280 0.000 3.271 391 K HA 0.216 4.549 4.320 0.022 0.000 0.192 391 K C -2.164 174.412 176.600 -0.040 0.000 1.108 391 K CA -1.258 55.096 56.287 0.113 0.000 0.902 391 K CB 0.794 33.466 32.500 0.287 0.000 0.889 391 K HN 0.312 nan 8.250 nan 0.000 0.520 392 P HA -0.099 nan 4.420 nan 0.000 0.226 392 P C 0.312 177.294 177.300 -0.530 0.000 1.153 392 P CA 0.890 63.724 63.100 -0.444 0.000 0.777 392 P CB 0.069 31.320 31.700 -0.747 0.000 0.794 393 F N -0.336 119.569 119.950 -0.076 0.000 2.647 393 F HA 0.441 4.980 4.527 0.019 0.000 0.300 393 F C 1.787 177.524 175.800 -0.105 0.000 1.106 393 F CA 0.455 58.426 58.000 -0.048 0.000 1.313 393 F CB -0.199 38.785 39.000 -0.026 0.000 1.007 393 F HN 0.048 nan 8.300 nan 0.000 0.536 394 G N 1.442 110.197 108.800 -0.074 0.000 2.542 394 G HA2 -0.277 3.696 3.960 0.022 0.000 0.235 394 G HA3 -0.277 3.696 3.960 0.022 0.000 0.235 394 G C -0.896 173.837 174.900 -0.278 0.000 1.286 394 G CA -0.309 44.492 45.100 -0.497 0.000 0.904 394 G HN 0.472 nan 8.290 nan 0.000 0.577 395 N N -0.044 118.446 118.700 -0.349 0.000 2.260 395 N HA 0.668 5.421 4.740 0.022 0.000 0.293 395 N C 0.706 176.209 175.510 -0.013 0.000 1.058 395 N CA 1.631 54.634 53.050 -0.079 0.000 0.824 395 N CB 1.500 39.979 38.487 -0.012 0.000 1.551 395 N HN 2.414 nan 8.380 nan 0.000 0.475 396 G N 2.322 111.168 108.800 0.076 0.000 2.596 396 G HA2 -0.394 3.579 3.960 0.022 0.000 0.295 396 G HA3 -0.394 3.579 3.960 0.022 0.000 0.295 396 G C 0.646 175.606 174.900 0.100 0.000 1.240 396 G CA 0.817 45.971 45.100 0.091 0.000 0.985 396 G HN 0.833 nan 8.290 nan 0.000 0.555 397 Q N -0.239 119.617 119.800 0.092 0.000 2.369 397 Q HA 0.113 4.466 4.340 0.022 0.000 0.206 397 Q C 1.852 177.969 176.000 0.195 0.000 0.963 397 Q CA 1.195 57.089 55.803 0.152 0.000 0.894 397 Q CB 0.081 28.874 28.738 0.091 0.000 0.965 397 Q HN 0.429 nan 8.270 nan 0.000 0.475 398 R N 0.860 121.394 120.500 0.056 0.000 2.426 398 R HA 0.394 4.747 4.340 0.022 0.000 0.263 398 R C 0.130 176.451 176.300 0.035 0.000 0.961 398 R CA 0.306 56.431 56.100 0.041 0.000 1.086 398 R CB -0.088 30.138 30.300 -0.123 0.000 1.186 398 R HN 0.307 nan 8.270 nan 0.000 0.537 399 A N 0.466 123.324 122.820 0.064 0.000 2.327 399 A HA 0.086 4.419 4.320 0.022 0.000 0.255 399 A C 0.309 177.947 177.584 0.091 0.000 1.099 399 A CA -0.442 51.620 52.037 0.041 0.000 0.801 399 A CB 0.358 19.397 19.000 0.065 0.000 1.062 399 A HN 0.472 nan 8.150 nan 0.000 0.496 400 C N 1.030 120.394 119.300 0.107 0.000 2.519 400 C HA 0.085 4.558 4.460 0.022 0.000 0.402 400 C C 1.729 176.703 174.990 -0.027 0.000 1.475 400 C CA 0.412 59.489 59.018 0.100 0.000 1.504 400 C CB -1.509 26.386 27.740 0.258 0.000 2.454 400 C HN 1.047 nan 8.230 nan 0.000 0.615 401 E N 3.325 123.460 120.200 -0.107 0.000 2.110 401 E HA -0.029 4.334 4.350 0.022 0.000 0.193 401 E C 2.037 178.306 176.600 -0.551 0.000 0.988 401 E CA 1.892 58.075 56.400 -0.362 0.000 0.804 401 E CB -0.213 29.172 29.700 -0.526 0.000 0.745 401 E HN 0.939 nan 8.360 nan 0.000 0.458 402 G N -0.146 108.429 108.800 -0.374 0.000 3.233 402 G HA2 -0.118 3.855 3.960 0.022 0.000 0.227 402 G HA3 -0.118 3.855 3.960 0.022 0.000 0.227 402 G C 1.139 176.036 174.900 -0.005 0.000 1.175 402 G CA 0.225 45.210 45.100 -0.191 0.000 0.781 402 G HN 0.285 nan 8.290 nan 0.000 0.542 403 Q N -0.106 119.588 119.800 -0.176 0.000 2.061 403 Q HA -0.229 4.124 4.340 0.022 0.000 0.204 403 Q C 2.389 178.247 176.000 -0.237 0.000 0.984 403 Q CA 1.840 57.326 55.803 -0.529 0.000 0.846 403 Q CB 0.011 28.269 28.738 -0.800 0.000 0.902 403 Q HN 0.424 nan 8.270 nan 0.000 0.421 404 Q N -0.426 119.362 119.800 -0.020 0.000 2.123 404 Q HA -0.088 4.265 4.340 0.022 0.000 0.199 404 Q C 1.615 177.754 176.000 0.231 0.000 0.966 404 Q CA 1.365 57.226 55.803 0.098 0.000 0.845 404 Q CB -0.359 28.461 28.738 0.136 0.000 0.907 404 Q HN 0.409 nan 8.270 nan 0.000 0.439 405 F N 0.806 120.855 119.950 0.165 0.000 2.069 405 F HA -0.251 4.288 4.527 0.021 0.000 0.298 405 F C 2.036 177.947 175.800 0.186 0.000 1.113 405 F CA 1.555 59.674 58.000 0.199 0.000 1.214 405 F CB -0.484 38.634 39.000 0.196 0.000 0.978 405 F HN 0.085 nan 8.300 nan 0.000 0.474 406 A N 0.235 123.318 122.820 0.438 0.000 1.902 406 A HA -0.132 4.201 4.320 0.022 0.000 0.217 406 A C 2.285 180.018 177.584 0.249 0.000 1.181 406 A CA 1.797 54.050 52.037 0.359 0.000 0.623 406 A CB -1.122 18.103 19.000 0.375 0.000 0.818 406 A HN 0.489 nan 8.150 nan 0.000 0.443 407 L N -1.951 119.393 121.223 0.202 0.000 2.109 407 L HA -0.128 4.225 4.340 0.022 0.000 0.207 407 L C 2.599 179.545 176.870 0.127 0.000 1.086 407 L CA 1.523 56.464 54.840 0.168 0.000 0.760 407 L CB -0.595 41.542 42.059 0.130 0.000 0.910 407 L HN 0.591 nan 8.230 nan 0.000 0.437 408 H N 0.287 119.389 119.070 0.053 0.000 2.321 408 H HA -0.240 4.329 4.556 0.021 0.000 0.300 408 H C 2.175 177.505 175.328 0.004 0.000 1.087 408 H CA 2.143 58.205 56.048 0.025 0.000 1.319 408 H CB 0.211 29.991 29.762 0.030 0.000 1.379 408 H HN 0.295 nan 8.280 nan 0.000 0.501 409 E N 0.207 120.414 120.200 0.012 0.000 2.038 409 E HA -0.175 4.188 4.350 0.022 0.000 0.195 409 E C 2.222 178.825 176.600 0.005 0.000 1.000 409 E CA 1.691 58.075 56.400 -0.027 0.000 0.803 409 E CB -0.557 29.149 29.700 0.010 0.000 0.750 409 E HN 0.516 nan 8.360 nan 0.000 0.448 410 A N -0.390 122.468 122.820 0.064 0.000 1.968 410 A HA -0.092 4.241 4.320 0.022 0.000 0.217 410 A C 2.422 180.037 177.584 0.051 0.000 1.169 410 A CA 1.798 53.887 52.037 0.087 0.000 0.638 410 A CB -0.860 18.225 19.000 0.143 0.000 0.812 410 A HN 0.388 nan 8.150 nan 0.000 0.446 411 T N 0.261 114.819 114.554 0.007 0.000 2.737 411 T HA -0.114 4.249 4.350 0.022 0.000 0.265 411 T C 1.866 176.538 174.700 -0.046 0.000 1.038 411 T CA 1.465 63.554 62.100 -0.018 0.000 1.144 411 T CB -0.393 68.439 68.868 -0.061 0.000 0.866 411 T HN 0.367 nan 8.240 nan 0.000 0.434 412 L N 1.515 122.661 121.223 -0.129 0.000 1.989 412 L HA -0.052 4.301 4.340 0.022 0.000 0.211 412 L C 2.410 179.271 176.870 -0.015 0.000 1.071 412 L CA 1.709 56.486 54.840 -0.105 0.000 0.749 412 L CB -0.922 41.032 42.059 -0.175 0.000 0.890 412 L HN 0.068 nan 8.230 nan 0.000 0.431 413 V N -0.470 119.442 119.914 -0.003 0.000 2.307 413 V HA -0.243 3.890 4.120 0.022 0.000 0.245 413 V C 2.527 178.668 176.094 0.079 0.000 1.045 413 V CA 1.741 64.057 62.300 0.027 0.000 1.024 413 V CB -0.700 31.138 31.823 0.024 0.000 0.651 413 V HN 0.527 nan 8.190 nan 0.000 0.449 414 L N 1.238 122.516 121.223 0.091 0.000 2.093 414 L HA 0.011 4.364 4.340 0.022 0.000 0.208 414 L C 2.307 179.270 176.870 0.155 0.000 1.085 414 L CA 2.263 57.181 54.840 0.130 0.000 0.755 414 L CB -1.325 40.808 42.059 0.124 0.000 0.904 414 L HN 0.275 nan 8.230 nan 0.000 0.435 415 G N -0.694 108.176 108.800 0.116 0.000 2.446 415 G HA2 -0.308 3.665 3.960 0.022 0.000 0.217 415 G HA3 -0.308 3.665 3.960 0.022 0.000 0.217 415 G C 1.561 176.554 174.900 0.154 0.000 1.168 415 G CA 1.109 46.280 45.100 0.119 0.000 0.771 415 G HN 0.404 nan 8.290 nan 0.000 0.551 416 M N -0.226 119.472 119.600 0.164 0.000 2.175 416 M HA 0.053 4.546 4.480 0.022 0.000 0.264 416 M C 2.737 179.266 176.300 0.382 0.000 1.063 416 M CA 1.234 56.686 55.300 0.253 0.000 1.119 416 M CB -0.297 32.416 32.600 0.188 0.000 1.377 416 M HN 0.218 nan 8.290 nan 0.000 0.415 417 M N -0.016 119.811 119.600 0.379 0.000 2.080 417 M HA -0.214 4.279 4.480 0.022 0.000 0.260 417 M C 2.016 178.738 176.300 0.704 0.000 1.068 417 M CA 1.667 57.355 55.300 0.648 0.000 1.109 417 M CB -0.508 32.427 32.600 0.558 0.000 1.342 417 M HN 0.257 nan 8.290 nan 0.000 0.405 418 L N -0.299 121.206 121.223 0.469 0.000 2.217 418 L HA -0.152 4.201 4.340 0.022 0.000 0.211 418 L C 2.521 179.521 176.870 0.216 0.000 1.107 418 L CA 0.922 55.999 54.840 0.396 0.000 0.783 418 L CB -0.615 41.617 42.059 0.288 0.000 0.919 418 L HN 0.315 nan 8.230 nan 0.000 0.442 419 K N -0.554 119.919 120.400 0.122 0.000 2.057 419 K HA -0.167 4.166 4.320 0.022 0.000 0.206 419 K C 1.972 178.419 176.600 -0.255 0.000 1.050 419 K CA 1.253 57.477 56.287 -0.104 0.000 0.935 419 K CB 0.038 32.401 32.500 -0.229 0.000 0.715 419 K HN 0.386 nan 8.250 nan 0.000 0.439 420 H N -1.703 117.334 119.070 -0.055 0.000 2.595 420 H HA 0.147 4.716 4.556 0.021 0.000 0.265 420 H C -0.300 174.550 175.328 -0.796 0.000 0.953 420 H CA 0.421 56.215 56.048 -0.423 0.000 1.197 420 H CB 0.450 29.884 29.762 -0.547 0.000 1.438 420 H HN 0.017 nan 8.280 nan 0.000 0.531 421 F N 0.403 120.365 119.950 0.020 0.000 2.613 421 F HA 0.270 4.810 4.527 0.021 0.000 0.310 421 F C -0.145 175.437 175.800 -0.364 0.000 1.085 421 F CA -1.201 56.641 58.000 -0.264 0.000 0.945 421 F CB 1.705 40.341 39.000 -0.608 0.000 1.298 421 F HN -0.239 nan 8.300 nan 0.000 0.455 422 D N 1.471 121.769 120.400 -0.171 0.000 2.210 422 D HA 0.369 5.022 4.640 0.022 0.000 0.249 422 D C -0.956 175.121 176.300 -0.373 0.000 1.078 422 D CA 0.110 54.019 54.000 -0.152 0.000 0.875 422 D CB 1.472 42.245 40.800 -0.044 0.000 1.175 422 D HN 0.137 nan 8.370 nan 0.000 0.440 423 F N 0.683 120.685 119.950 0.088 0.000 2.480 423 F HA 0.271 4.811 4.527 0.022 0.000 0.329 423 F C 0.846 176.657 175.800 0.018 0.000 1.091 423 F CA -0.792 57.223 58.000 0.025 0.000 0.972 423 F CB 1.700 40.715 39.000 0.025 0.000 1.150 423 F HN 0.112 nan 8.300 nan 0.000 0.467 424 E N 1.597 121.893 120.200 0.161 0.000 2.199 424 E HA 0.119 4.482 4.350 0.022 0.000 0.265 424 E C -1.428 175.276 176.600 0.173 0.000 0.882 424 E CA -0.703 55.774 56.400 0.128 0.000 0.759 424 E CB 1.384 31.127 29.700 0.072 0.000 1.148 424 E HN 0.567 nan 8.360 nan 0.000 0.412 425 D N 3.826 124.315 120.400 0.148 0.000 2.600 425 D HA -0.058 4.595 4.640 0.022 0.000 0.226 425 D C 1.111 177.464 176.300 0.088 0.000 1.119 425 D CA 0.034 54.117 54.000 0.138 0.000 1.051 425 D CB -0.083 40.783 40.800 0.110 0.000 1.106 425 D HN 0.543 nan 8.370 nan 0.000 0.491 426 H N 0.450 119.521 119.070 0.002 0.000 2.521 426 H HA -0.075 4.494 4.556 0.022 0.000 0.286 426 H C 1.054 176.374 175.328 -0.012 0.000 1.034 426 H CA 1.440 57.479 56.048 -0.015 0.000 1.278 426 H CB -0.684 29.052 29.762 -0.043 0.000 1.386 426 H HN 0.308 nan 8.280 nan 0.000 0.567 427 T N -2.087 112.166 114.554 -0.502 0.000 3.069 427 T HA 0.058 4.421 4.350 0.022 0.000 0.252 427 T C 0.270 174.912 174.700 -0.097 0.000 1.053 427 T CA -0.296 61.618 62.100 -0.310 0.000 0.964 427 T CB -0.298 68.347 68.868 -0.372 0.000 1.005 427 T HN 0.264 nan 8.240 nan 0.000 0.532 428 N N 1.618 120.294 118.700 -0.039 0.000 2.688 428 N HA -0.200 4.553 4.740 0.022 0.000 0.258 428 N C -0.491 175.044 175.510 0.042 0.000 1.016 428 N CA 0.438 53.493 53.050 0.010 0.000 0.747 428 N CB -1.857 36.623 38.487 -0.013 0.000 0.895 428 N HN 0.743 nan 8.380 nan 0.000 0.543 429 Y N 1.018 121.313 120.300 -0.008 0.000 2.810 429 Y HA 0.006 4.569 4.550 0.021 0.000 0.332 429 Y C 0.849 176.778 175.900 0.048 0.000 1.243 429 Y CA 0.237 58.360 58.100 0.038 0.000 1.537 429 Y CB 0.472 39.048 38.460 0.193 0.000 1.265 429 Y HN 0.240 nan 8.280 nan 0.000 0.572 430 E N 6.801 126.578 120.200 -0.705 0.000 2.115 430 E HA 0.234 4.597 4.350 0.022 0.000 0.282 430 E C -1.191 174.755 176.600 -1.090 0.000 0.987 430 E CA -1.096 54.928 56.400 -0.627 0.000 0.797 430 E CB 0.586 30.086 29.700 -0.332 0.000 1.086 430 E HN 0.730 nan 8.360 nan 0.000 0.397 431 L N 5.049 125.816 121.223 -0.759 0.000 2.628 431 L HA 0.020 4.372 4.340 0.022 0.000 0.274 431 L C -0.733 175.866 176.870 -0.451 0.000 1.209 431 L CA 1.136 55.571 54.840 -0.675 0.000 0.930 431 L CB 0.358 42.097 42.059 -0.532 0.000 1.183 431 L HN 0.515 nan 8.230 nan 0.000 0.492 432 D N 5.641 125.845 120.400 -0.328 0.000 2.473 432 D HA 0.286 4.939 4.640 0.022 0.000 0.253 432 D C -0.792 175.402 176.300 -0.177 0.000 1.233 432 D CA -0.242 53.636 54.000 -0.204 0.000 0.908 432 D CB 0.562 41.286 40.800 -0.127 0.000 1.170 432 D HN 0.438 nan 8.370 nan 0.000 0.558 433 I N 3.578 124.010 120.570 -0.231 0.000 2.297 433 I HA 0.203 4.386 4.170 0.022 0.000 0.291 433 I C 0.637 176.671 176.117 -0.138 0.000 1.033 433 I CA -0.668 60.495 61.300 -0.229 0.000 1.253 433 I CB 0.968 38.714 38.000 -0.423 0.000 1.396 433 I HN 0.127 nan 8.210 nan 0.000 0.476 434 K N 7.003 127.348 120.400 -0.092 0.000 2.205 434 K HA 0.328 4.661 4.320 0.022 0.000 0.279 434 K C -0.557 176.029 176.600 -0.022 0.000 1.027 434 K CA -0.379 55.877 56.287 -0.051 0.000 0.932 434 K CB 0.885 33.361 32.500 -0.040 0.000 1.032 434 K HN 0.514 nan 8.250 nan 0.000 0.466 435 E N 2.957 123.153 120.200 -0.007 0.000 2.165 435 E HA 0.165 4.528 4.350 0.022 0.000 0.266 435 E C -0.423 176.197 176.600 0.033 0.000 0.889 435 E CA -0.550 55.862 56.400 0.019 0.000 0.756 435 E CB 1.938 31.648 29.700 0.016 0.000 1.131 435 E HN 0.865 nan 8.360 nan 0.000 0.411 436 T N -0.619 113.966 114.554 0.051 0.000 2.442 436 T HA 0.134 4.497 4.350 0.022 0.000 0.196 436 T C 0.967 175.722 174.700 0.091 0.000 0.744 436 T CA -0.630 61.511 62.100 0.068 0.000 1.320 436 T CB -0.167 68.742 68.868 0.067 0.000 1.899 436 T HN 0.254 nan 8.240 nan 0.000 0.464 437 L N 2.390 123.684 121.223 0.119 0.000 2.265 437 L HA 0.228 4.581 4.340 0.022 0.000 0.215 437 L C 0.932 177.881 176.870 0.131 0.000 1.117 437 L CA 1.773 56.701 54.840 0.146 0.000 0.782 437 L CB -0.818 41.361 42.059 0.199 0.000 0.914 437 L HN 1.035 nan 8.230 nan 0.000 0.441 438 T N -3.841 110.774 114.554 0.102 0.000 2.831 438 T HA 0.549 4.912 4.350 0.022 0.000 0.287 438 T C -0.502 174.256 174.700 0.097 0.000 1.070 438 T CA -0.904 61.254 62.100 0.097 0.000 1.010 438 T CB 1.275 70.181 68.868 0.063 0.000 1.264 438 T HN -0.050 nan 8.240 nan 0.000 0.532 439 L N 1.076 122.386 121.223 0.145 0.000 2.334 439 L HA 0.753 5.106 4.340 0.022 0.000 0.276 439 L C -0.286 176.719 176.870 0.224 0.000 1.014 439 L CA -1.005 53.951 54.840 0.193 0.000 0.815 439 L CB 1.796 44.022 42.059 0.277 0.000 1.268 439 L HN 0.927 nan 8.230 nan 0.000 0.428 440 K N 1.896 122.327 120.400 0.053 0.000 2.551 440 K HA 0.554 4.887 4.320 0.022 0.000 0.269 440 K C -2.995 173.334 176.600 -0.453 0.000 0.949 440 K CA -1.811 54.309 56.287 -0.277 0.000 0.849 440 K CB 2.398 34.790 32.500 -0.180 0.000 1.411 440 K HN 0.090 nan 8.250 nan 0.000 0.432 441 P HA 0.072 nan 4.420 nan 0.000 0.266 441 P C -0.909 176.262 177.300 -0.215 0.000 1.586 441 P CA -0.001 62.779 63.100 -0.533 0.000 1.088 441 P CB 0.621 31.844 31.700 -0.795 0.000 1.584 442 E N 2.854 122.995 120.200 -0.099 0.000 2.465 442 E HA 0.211 4.574 4.350 0.022 0.000 0.260 442 E C 1.137 177.772 176.600 0.058 0.000 0.980 442 E CA 0.585 56.966 56.400 -0.032 0.000 0.927 442 E CB -0.375 29.312 29.700 -0.022 0.000 0.934 442 E HN 0.703 nan 8.360 nan 0.000 0.459 443 G N 3.975 112.776 108.800 0.002 0.000 2.162 443 G HA2 -0.321 3.652 3.960 0.022 0.000 0.260 443 G HA3 -0.321 3.652 3.960 0.022 0.000 0.260 443 G C -0.088 174.731 174.900 -0.136 0.000 0.976 443 G CA 0.117 45.228 45.100 0.018 0.000 0.655 443 G HN 0.562 nan 8.290 nan 0.000 0.533 444 F N 2.107 121.679 119.950 -0.630 0.000 2.543 444 F HA 0.511 5.051 4.527 0.022 0.000 0.375 444 F C 0.552 176.055 175.800 -0.495 0.000 1.075 444 F CA -0.733 56.592 58.000 -1.125 0.000 1.225 444 F CB 0.914 39.292 39.000 -1.036 0.000 1.099 444 F HN 0.620 nan 8.300 nan 0.000 0.561 445 V N 5.908 125.414 119.914 -0.679 0.000 2.925 445 V HA 0.906 5.039 4.120 0.022 0.000 0.311 445 V C -0.889 174.939 176.094 -0.444 0.000 1.104 445 V CA -0.494 61.526 62.300 -0.466 0.000 0.954 445 V CB 0.950 32.678 31.823 -0.157 0.000 1.022 445 V HN 0.983 nan 8.190 nan 0.000 0.427 446 V N 0.151 119.900 119.914 -0.275 0.000 3.182 446 V HA 0.759 4.892 4.120 0.022 0.000 0.308 446 V C -0.851 175.159 176.094 -0.139 0.000 1.240 446 V CA -1.056 61.200 62.300 -0.074 0.000 1.063 446 V CB 2.188 33.874 31.823 -0.229 0.000 1.076 446 V HN 1.026 nan 8.190 nan 0.000 0.446 447 K N 0.714 121.025 120.400 -0.149 0.000 2.259 447 K HA 0.866 5.199 4.320 0.022 0.000 0.252 447 K C -0.807 175.662 176.600 -0.217 0.000 0.936 447 K CA -0.376 55.735 56.287 -0.294 0.000 0.810 447 K CB 2.201 34.489 32.500 -0.354 0.000 1.143 447 K HN 1.177 nan 8.250 nan 0.000 0.427 448 A N 2.770 125.386 122.820 -0.339 0.000 2.318 448 A HA 0.493 4.826 4.320 0.022 0.000 0.317 448 A C -1.092 176.390 177.584 -0.170 0.000 1.159 448 A CA -0.713 51.065 52.037 -0.431 0.000 0.799 448 A CB 0.738 19.256 19.000 -0.803 0.000 1.194 448 A HN 0.474 nan 8.150 nan 0.000 0.479 449 K N 1.362 121.703 120.400 -0.098 0.000 2.263 449 K HA 0.413 4.746 4.320 0.022 0.000 0.272 449 K C 0.262 176.906 176.600 0.073 0.000 1.033 449 K CA -0.016 56.270 56.287 -0.001 0.000 0.884 449 K CB 1.519 33.995 32.500 -0.041 0.000 1.107 449 K HN 0.646 nan 8.250 nan 0.000 0.460 450 S N 2.388 118.154 115.700 0.109 0.000 2.549 450 S HA 0.058 4.541 4.470 0.022 0.000 0.283 450 S C 0.527 175.057 174.600 -0.117 0.000 1.320 450 S CA -0.091 58.075 58.200 -0.057 0.000 1.058 450 S CB 0.383 63.557 63.200 -0.043 0.000 0.882 450 S HN 0.549 nan 8.310 nan 0.000 0.498 451 K N 2.317 122.595 120.400 -0.202 0.000 2.487 451 K HA 0.113 4.446 4.320 0.022 0.000 0.192 451 K C -0.098 176.435 176.600 -0.111 0.000 1.027 451 K CA -0.047 56.158 56.287 -0.135 0.000 1.054 451 K CB 0.036 32.448 32.500 -0.147 0.000 0.824 451 K HN 0.533 nan 8.250 nan 0.000 0.510 452 K N 0.543 120.871 120.400 -0.118 0.000 3.162 452 K HA -0.188 4.145 4.320 0.022 0.000 0.268 452 K C -0.752 175.817 176.600 -0.051 0.000 1.062 452 K CA 0.801 57.044 56.287 -0.072 0.000 0.769 452 K CB -2.273 30.198 32.500 -0.050 0.000 1.274 452 K HN 0.290 nan 8.250 nan 0.000 0.478 453 I N 1.924 122.472 120.570 -0.037 0.000 2.312 453 I HA 0.173 4.356 4.170 0.022 0.000 0.290 453 I C -1.693 174.473 176.117 0.081 0.000 1.008 453 I CA -2.187 59.108 61.300 -0.008 0.000 1.226 453 I CB 1.091 39.024 38.000 -0.112 0.000 1.371 453 I HN -0.109 nan 8.210 nan 0.000 0.468 454 P HA 0.206 nan 4.420 nan 0.000 0.269 454 P C -0.448 176.892 177.300 0.068 0.000 1.215 454 P CA -0.158 62.958 63.100 0.028 0.000 0.780 454 P CB 0.743 32.448 31.700 0.007 0.000 0.898 455 L N 0.000 121.228 121.223 0.008 0.000 2.949 455 L HA 0.000 4.353 4.340 0.022 0.000 0.249 455 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 455 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502