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 1b0a_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAKIIDGKTI AQQVRSEVAQ KVQARIAAGL RAPGLAVVLV GSNPASQIYV DATA SEQUENCE ASKRKACEEV GFVSRSYDLP ETTSEAELLE LIDTLNADNT IDGILVQLPL DATA SEQUENCE PAGIDNVKVL ERIHPDKDVD GFHPYNVGRL CQRAPRLRPC TPRGIVTLLE DATA SEQUENCE RYNIDTFGLN AVVIGASNIV GRPMSMELLL AGCTTTVTHR FTKNLRHHVE DATA SEQUENCE NADLLIVAVG KPGFIPGDWI KEGAIVIDVG INRLENGKVV GDVVFEDAAK DATA SEQUENCE RASYITPVPG GVGPMTVATL IENTLQACVE YHDPQDE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.532 177.584 -0.086 0.000 1.274 2 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 3 A N 1.222 123.978 122.820 -0.108 0.000 2.483 3 A HA 0.519 4.878 4.320 0.066 0.000 0.238 3 A C 0.460 177.945 177.584 -0.165 0.000 1.070 3 A CA 0.489 52.438 52.037 -0.146 0.000 0.770 3 A CB 0.152 19.054 19.000 -0.163 0.000 1.008 3 A HN 0.913 nan 8.150 nan 0.000 0.497 4 K N 1.590 121.814 120.400 -0.294 0.000 2.174 4 K HA 0.421 4.780 4.320 0.066 0.000 0.275 4 K C -0.496 175.994 176.600 -0.182 0.000 1.015 4 K CA -0.388 55.703 56.287 -0.327 0.000 0.933 4 K CB 0.461 32.495 32.500 -0.776 0.000 1.025 4 K HN 0.478 nan 8.250 nan 0.000 0.463 5 I N 5.773 126.316 120.570 -0.046 0.000 2.371 5 I HA 0.147 4.357 4.170 0.066 0.000 0.290 5 I C 0.248 176.353 176.117 -0.019 0.000 1.028 5 I CA -0.317 60.996 61.300 0.023 0.000 1.345 5 I CB 0.805 38.855 38.000 0.084 0.000 1.407 5 I HN 0.625 nan 8.210 nan 0.000 0.501 6 I N 5.447 125.948 120.570 -0.114 0.000 2.268 6 I HA 0.047 4.257 4.170 0.066 0.000 0.290 6 I C 0.474 176.555 176.117 -0.060 0.000 1.125 6 I CA -0.359 60.718 61.300 -0.371 0.000 1.236 6 I CB 0.069 37.840 38.000 -0.382 0.000 1.469 6 I HN 0.416 nan 8.210 nan 0.000 0.512 7 D N 5.345 125.822 120.400 0.128 0.000 2.429 7 D HA 0.012 4.691 4.640 0.066 0.000 0.253 7 D C 1.387 177.776 176.300 0.148 0.000 1.294 7 D CA 0.160 54.253 54.000 0.154 0.000 1.063 7 D CB 0.880 41.797 40.800 0.196 0.000 1.096 7 D HN 0.661 nan 8.370 nan 0.000 0.516 8 G N 3.271 112.123 108.800 0.086 0.000 2.471 8 G HA2 -0.253 3.747 3.960 0.066 0.000 0.219 8 G HA3 -0.253 3.747 3.960 0.066 0.000 0.219 8 G C 1.472 176.413 174.900 0.068 0.000 1.125 8 G CA 0.370 45.516 45.100 0.077 0.000 0.775 8 G HN 0.425 nan 8.290 nan 0.000 0.548 9 K N -0.136 120.299 120.400 0.058 0.000 2.025 9 K HA -0.079 4.280 4.320 0.066 0.000 0.207 9 K C 2.606 179.234 176.600 0.046 0.000 1.049 9 K CA 1.663 57.975 56.287 0.043 0.000 0.933 9 K CB -0.194 32.326 32.500 0.032 0.000 0.714 9 K HN 0.254 nan 8.250 nan 0.000 0.438 10 T N 2.069 116.660 114.554 0.061 0.000 2.701 10 T HA -0.094 4.295 4.350 0.066 0.000 0.263 10 T C 1.829 176.562 174.700 0.056 0.000 1.040 10 T CA 1.131 63.264 62.100 0.055 0.000 1.147 10 T CB -0.107 68.800 68.868 0.065 0.000 0.865 10 T HN 0.092 nan 8.240 nan 0.000 0.426 11 I N 2.100 122.723 120.570 0.088 0.000 2.151 11 I HA -0.202 4.007 4.170 0.066 0.000 0.243 11 I C 2.915 179.064 176.117 0.053 0.000 1.080 11 I CA 1.399 62.749 61.300 0.084 0.000 1.339 11 I CB -1.689 36.397 38.000 0.144 0.000 1.039 11 I HN 0.203 nan 8.210 nan 0.000 0.409 12 A N -0.136 122.714 122.820 0.049 0.000 1.972 12 A HA -0.235 4.124 4.320 0.066 0.000 0.219 12 A C 2.311 179.904 177.584 0.016 0.000 1.169 12 A CA 1.471 53.526 52.037 0.030 0.000 0.635 12 A CB -0.581 18.436 19.000 0.027 0.000 0.810 12 A HN 0.480 nan 8.150 nan 0.000 0.446 13 Q N -0.129 119.681 119.800 0.017 0.000 2.079 13 Q HA -0.210 4.170 4.340 0.066 0.000 0.200 13 Q C 2.141 178.142 176.000 0.002 0.000 0.974 13 Q CA 2.021 57.827 55.803 0.005 0.000 0.840 13 Q CB -0.276 28.467 28.738 0.008 0.000 0.898 13 Q HN 0.830 nan 8.270 nan 0.000 0.430 14 Q N -0.492 119.314 119.800 0.009 0.000 2.050 14 Q HA -0.127 4.253 4.340 0.066 0.000 0.202 14 Q C 2.254 178.257 176.000 0.005 0.000 0.980 14 Q CA 1.785 57.591 55.803 0.005 0.000 0.840 14 Q CB -0.086 28.656 28.738 0.007 0.000 0.898 14 Q HN 0.196 nan 8.270 nan 0.000 0.424 15 V N 0.893 120.814 119.914 0.011 0.000 2.392 15 V HA -0.278 3.881 4.120 0.066 0.000 0.249 15 V C 2.233 178.327 176.094 0.001 0.000 1.059 15 V CA 1.831 64.138 62.300 0.011 0.000 1.051 15 V CB -0.514 31.320 31.823 0.018 0.000 0.658 15 V HN 0.284 nan 8.190 nan 0.000 0.455 16 R N -0.310 120.183 120.500 -0.013 0.000 2.092 16 R HA -0.137 4.243 4.340 0.066 0.000 0.231 16 R C 2.708 178.986 176.300 -0.037 0.000 1.119 16 R CA 1.511 57.588 56.100 -0.039 0.000 0.970 16 R CB -0.412 29.858 30.300 -0.050 0.000 0.864 16 R HN 0.531 nan 8.270 nan 0.000 0.440 17 S N 0.713 116.400 115.700 -0.020 0.000 2.368 17 S HA -0.178 4.331 4.470 0.066 0.000 0.225 17 S C 1.594 176.191 174.600 -0.005 0.000 1.030 17 S CA 1.465 59.656 58.200 -0.015 0.000 0.999 17 S CB -0.010 63.184 63.200 -0.009 0.000 0.844 17 S HN 0.341 nan 8.310 nan 0.000 0.459 18 E N 0.156 120.357 120.200 0.002 0.000 2.077 18 E HA -0.086 4.303 4.350 0.066 0.000 0.193 18 E C 2.137 178.752 176.600 0.024 0.000 0.989 18 E CA 1.444 57.850 56.400 0.012 0.000 0.800 18 E CB -0.255 29.453 29.700 0.013 0.000 0.746 18 E HN 0.385 nan 8.360 nan 0.000 0.452 19 V N 1.241 121.172 119.914 0.029 0.000 2.594 19 V HA -0.254 3.906 4.120 0.066 0.000 0.253 19 V C 2.176 178.310 176.094 0.066 0.000 1.069 19 V CA 1.618 63.959 62.300 0.068 0.000 1.082 19 V CB -0.630 31.240 31.823 0.079 0.000 0.680 19 V HN 0.324 nan 8.190 nan 0.000 0.469 20 A N -0.408 122.420 122.820 0.014 0.000 1.841 20 A HA -0.269 4.090 4.320 0.066 0.000 0.214 20 A C 2.173 179.774 177.584 0.029 0.000 1.195 20 A CA 1.835 53.877 52.037 0.007 0.000 0.611 20 A CB -0.513 18.476 19.000 -0.019 0.000 0.835 20 A HN 0.581 nan 8.150 nan 0.000 0.443 21 Q N -0.058 119.754 119.800 0.021 0.000 2.077 21 Q HA -0.229 4.150 4.340 0.066 0.000 0.206 21 Q C 1.992 178.010 176.000 0.030 0.000 0.989 21 Q CA 1.859 57.675 55.803 0.021 0.000 0.853 21 Q CB -0.324 28.423 28.738 0.015 0.000 0.907 21 Q HN 0.604 nan 8.270 nan 0.000 0.418 22 K N 0.170 120.593 120.400 0.039 0.000 2.209 22 K HA -0.090 4.269 4.320 0.066 0.000 0.204 22 K C 2.016 178.648 176.600 0.052 0.000 1.048 22 K CA 1.104 57.415 56.287 0.041 0.000 0.940 22 K CB 0.007 32.533 32.500 0.043 0.000 0.729 22 K HN 0.103 nan 8.250 nan 0.000 0.451 23 V N 1.612 121.573 119.914 0.079 0.000 2.535 23 V HA -0.173 3.986 4.120 0.066 0.000 0.246 23 V C 2.176 178.306 176.094 0.059 0.000 1.045 23 V CA 1.342 63.699 62.300 0.095 0.000 1.058 23 V CB -0.391 31.535 31.823 0.172 0.000 0.689 23 V HN 0.300 nan 8.190 nan 0.000 0.461 24 Q N 0.421 120.248 119.800 0.045 0.000 2.079 24 Q HA -0.139 4.241 4.340 0.066 0.000 0.200 24 Q C 2.463 178.477 176.000 0.023 0.000 0.974 24 Q CA 1.756 57.577 55.803 0.030 0.000 0.840 24 Q CB -0.456 28.295 28.738 0.022 0.000 0.898 24 Q HN 0.639 nan 8.270 nan 0.000 0.430 25 A N 1.547 124.380 122.820 0.022 0.000 1.883 25 A HA -0.233 4.126 4.320 0.066 0.000 0.217 25 A C 2.055 179.647 177.584 0.014 0.000 1.186 25 A CA 1.465 53.511 52.037 0.016 0.000 0.624 25 A CB -0.468 18.540 19.000 0.014 0.000 0.822 25 A HN 0.207 nan 8.150 nan 0.000 0.444 26 R N -0.649 119.861 120.500 0.017 0.000 2.080 26 R HA -0.104 4.275 4.340 0.066 0.000 0.236 26 R C 2.083 178.390 176.300 0.012 0.000 1.137 26 R CA 1.782 57.889 56.100 0.012 0.000 0.943 26 R CB -0.572 29.735 30.300 0.012 0.000 0.846 26 R HN 0.602 nan 8.270 nan 0.000 0.431 27 I N 0.541 121.121 120.570 0.017 0.000 2.226 27 I HA -0.233 3.977 4.170 0.066 0.000 0.245 27 I C 2.514 178.638 176.117 0.011 0.000 1.100 27 I CA 1.186 62.495 61.300 0.015 0.000 1.374 27 I CB -0.413 37.599 38.000 0.021 0.000 1.057 27 I HN 0.191 nan 8.210 nan 0.000 0.413 28 A N 0.544 123.371 122.820 0.012 0.000 2.125 28 A HA 0.023 4.382 4.320 0.066 0.000 0.219 28 A C 2.204 179.792 177.584 0.007 0.000 1.156 28 A CA 1.599 53.641 52.037 0.009 0.000 0.671 28 A CB -0.488 18.518 19.000 0.009 0.000 0.794 28 A HN 0.444 nan 8.150 nan 0.000 0.459 29 A N -2.048 120.776 122.820 0.006 0.000 2.387 29 A HA 0.465 4.825 4.320 0.066 0.000 0.234 29 A C 1.543 179.129 177.584 0.004 0.000 1.253 29 A CA 0.945 52.984 52.037 0.004 0.000 0.894 29 A CB -0.652 18.350 19.000 0.004 0.000 0.963 29 A HN 1.774 nan 8.150 nan 0.000 0.508 30 G N -0.854 107.949 108.800 0.004 0.000 2.132 30 G HA2 -0.194 3.805 3.960 0.066 0.000 0.234 30 G HA3 -0.194 3.805 3.960 0.066 0.000 0.234 30 G C -0.045 174.856 174.900 0.002 0.000 0.989 30 G CA 0.337 45.439 45.100 0.003 0.000 0.676 30 G HN 0.451 nan 8.290 nan 0.000 0.522 31 L N 0.605 121.829 121.223 0.003 0.000 2.334 31 L HA 0.625 5.005 4.340 0.066 0.000 0.275 31 L C 1.408 178.278 176.870 -0.000 0.000 1.036 31 L CA -1.371 53.469 54.840 -0.000 0.000 0.807 31 L CB 1.150 43.208 42.059 -0.002 0.000 1.231 31 L HN 0.428 nan 8.230 nan 0.000 0.438 32 R N 1.869 122.366 120.500 -0.005 0.000 2.774 32 R HA 0.586 4.966 4.340 0.066 0.000 0.269 32 R C -0.331 175.962 176.300 -0.012 0.000 1.068 32 R CA -0.403 55.693 56.100 -0.008 0.000 1.180 32 R CB 0.440 30.731 30.300 -0.014 0.000 1.077 32 R HN 0.606 nan 8.270 nan 0.000 0.513 33 A N 2.119 124.935 122.820 -0.008 0.000 2.279 33 A HA 0.520 4.880 4.320 0.066 0.000 0.303 33 A C -2.231 175.303 177.584 -0.084 0.000 1.108 33 A CA -2.066 49.966 52.037 -0.008 0.000 0.830 33 A CB 0.362 19.394 19.000 0.053 0.000 1.106 33 A HN 0.652 nan 8.150 nan 0.000 0.493 34 P HA 0.330 nan 4.420 nan 0.000 0.268 34 P C -0.064 177.017 177.300 -0.366 0.000 1.205 34 P CA 0.342 63.184 63.100 -0.432 0.000 0.771 34 P CB 0.842 31.963 31.700 -0.965 0.000 0.858 35 G N 2.385 111.031 108.800 -0.256 0.000 2.557 35 G HA2 0.531 4.531 3.960 0.066 0.000 0.310 35 G HA3 0.531 4.531 3.960 0.066 0.000 0.310 35 G C -1.626 173.222 174.900 -0.086 0.000 1.328 35 G CA -0.284 44.746 45.100 -0.116 0.000 0.945 35 G HN 0.453 nan 8.290 nan 0.000 0.494 36 L N 2.588 123.821 121.223 0.018 0.000 2.317 36 L HA 0.855 5.234 4.340 0.066 0.000 0.281 36 L C 0.181 177.104 176.870 0.089 0.000 1.024 36 L CA -0.750 54.128 54.840 0.063 0.000 0.810 36 L CB 1.797 43.953 42.059 0.161 0.000 1.240 36 L HN 0.604 nan 8.230 nan 0.000 0.427 37 A N 5.215 128.088 122.820 0.089 0.000 2.285 37 A HA 0.687 5.046 4.320 0.066 0.000 0.310 37 A C -1.183 176.484 177.584 0.138 0.000 1.266 37 A CA -0.531 51.594 52.037 0.147 0.000 0.832 37 A CB 0.797 19.883 19.000 0.143 0.000 1.163 37 A HN 0.478 nan 8.150 nan 0.000 0.499 38 V N 3.475 123.488 119.914 0.165 0.000 2.370 38 V HA 0.314 4.474 4.120 0.066 0.000 0.279 38 V C -0.147 176.051 176.094 0.174 0.000 1.029 38 V CA -0.450 61.932 62.300 0.137 0.000 0.870 38 V CB 1.373 33.263 31.823 0.111 0.000 0.984 38 V HN 0.567 nan 8.190 nan 0.000 0.451 39 V N 6.724 126.714 119.914 0.126 0.000 2.277 39 V HA 0.337 4.496 4.120 0.066 0.000 0.269 39 V C -0.289 175.865 176.094 0.099 0.000 1.036 39 V CA -0.408 61.962 62.300 0.116 0.000 0.821 39 V CB 1.242 33.084 31.823 0.031 0.000 1.052 39 V HN 0.651 nan 8.190 nan 0.000 0.462 40 L N 7.394 128.683 121.223 0.110 0.000 2.265 40 L HA 0.634 5.014 4.340 0.066 0.000 0.289 40 L C -0.339 176.578 176.870 0.078 0.000 1.033 40 L CA 0.183 55.077 54.840 0.090 0.000 0.814 40 L CB 1.476 43.587 42.059 0.086 0.000 1.203 40 L HN 0.364 nan 8.230 nan 0.000 0.423 41 V N 5.896 125.849 119.914 0.064 0.000 2.459 41 V HA 0.933 5.093 4.120 0.066 0.000 0.295 41 V C 0.672 176.793 176.094 0.045 0.000 1.029 41 V CA 0.301 62.632 62.300 0.052 0.000 0.874 41 V CB 0.645 32.493 31.823 0.041 0.000 0.985 41 V HN 1.161 nan 8.190 nan 0.000 0.438 42 G N 4.346 113.170 108.800 0.039 0.000 2.627 42 G HA2 -0.081 3.918 3.960 0.066 0.000 0.214 42 G HA3 -0.081 3.918 3.960 0.066 0.000 0.214 42 G C 0.063 174.981 174.900 0.031 0.000 1.331 42 G CA -0.034 45.085 45.100 0.032 0.000 0.891 42 G HN 0.995 nan 8.290 nan 0.000 0.539 43 S N 0.275 115.991 115.700 0.025 0.000 2.794 43 S HA 0.264 4.773 4.470 0.066 0.000 0.244 43 S C 0.172 174.781 174.600 0.016 0.000 1.045 43 S CA -0.064 58.149 58.200 0.020 0.000 1.114 43 S CB -0.411 62.798 63.200 0.014 0.000 1.085 43 S HN 0.799 nan 8.310 nan 0.000 0.488 44 N N 3.293 122.007 118.700 0.024 0.000 2.452 44 N HA 0.114 4.893 4.740 0.066 0.000 0.266 44 N C -1.328 174.184 175.510 0.003 0.000 1.175 44 N CA -1.313 51.748 53.050 0.020 0.000 0.945 44 N CB 1.408 39.919 38.487 0.039 0.000 1.063 44 N HN 0.191 nan 8.380 nan 0.000 0.472 45 P HA -0.178 nan 4.420 nan 0.000 0.216 45 P C 0.839 178.084 177.300 -0.092 0.000 1.150 45 P CA 1.283 64.357 63.100 -0.042 0.000 0.843 45 P CB 0.219 31.895 31.700 -0.040 0.000 0.787 46 A N 0.218 122.977 122.820 -0.102 0.000 1.873 46 A HA -0.099 4.261 4.320 0.066 0.000 0.215 46 A C 2.535 179.941 177.584 -0.296 0.000 1.186 46 A CA 1.946 53.837 52.037 -0.242 0.000 0.616 46 A CB -1.454 17.477 19.000 -0.114 0.000 0.823 46 A HN 0.173 nan 8.150 nan 0.000 0.442 47 S N -0.114 115.592 115.700 0.009 0.000 2.383 47 S HA -0.231 4.278 4.470 0.066 0.000 0.229 47 S C 2.078 176.730 174.600 0.087 0.000 1.030 47 S CA 1.649 59.953 58.200 0.173 0.000 1.002 47 S CB -0.356 62.932 63.200 0.146 0.000 0.829 47 S HN 0.692 nan 8.310 nan 0.000 0.467 48 Q N 0.455 120.256 119.800 0.002 0.000 2.096 48 Q HA -0.045 4.334 4.340 0.066 0.000 0.204 48 Q C 2.094 178.079 176.000 -0.024 0.000 0.982 48 Q CA 1.335 57.137 55.803 -0.002 0.000 0.850 48 Q CB -0.361 28.366 28.738 -0.019 0.000 0.901 48 Q HN 0.544 nan 8.270 nan 0.000 0.422 49 I N -0.468 120.032 120.570 -0.117 0.000 2.394 49 I HA -0.242 3.967 4.170 0.066 0.000 0.251 49 I C 1.613 177.698 176.117 -0.053 0.000 1.136 49 I CA 0.812 62.031 61.300 -0.134 0.000 1.425 49 I CB -0.198 37.653 38.000 -0.247 0.000 1.079 49 I HN 0.181 nan 8.210 nan 0.000 0.425 50 Y N 0.528 120.839 120.300 0.018 0.000 2.114 50 Y HA -0.140 4.450 4.550 0.066 0.000 0.284 50 Y C 2.635 178.549 175.900 0.023 0.000 1.119 50 Y CA 0.832 58.946 58.100 0.022 0.000 1.108 50 Y CB -1.221 37.258 38.460 0.030 0.000 0.995 50 Y HN -0.160 nan 8.280 nan 0.000 0.491 51 V N 0.043 120.083 119.914 0.211 0.000 2.568 51 V HA -0.330 3.830 4.120 0.066 0.000 0.253 51 V C 2.394 178.539 176.094 0.086 0.000 1.072 51 V CA 1.727 64.103 62.300 0.127 0.000 1.084 51 V CB -1.384 30.504 31.823 0.108 0.000 0.676 51 V HN 0.459 nan 8.190 nan 0.000 0.469 52 A N -1.077 121.784 122.820 0.068 0.000 1.930 52 A HA -0.150 4.209 4.320 0.066 0.000 0.215 52 A C 2.510 180.117 177.584 0.038 0.000 1.176 52 A CA 1.737 53.798 52.037 0.040 0.000 0.632 52 A CB -0.581 18.430 19.000 0.018 0.000 0.819 52 A HN 0.468 nan 8.150 nan 0.000 0.445 53 S N -0.466 115.267 115.700 0.056 0.000 2.402 53 S HA -0.123 4.387 4.470 0.066 0.000 0.229 53 S C 1.921 176.546 174.600 0.043 0.000 1.021 53 S CA 1.651 59.881 58.200 0.050 0.000 0.974 53 S CB -0.256 62.991 63.200 0.079 0.000 0.800 53 S HN 0.603 nan 8.310 nan 0.000 0.484 54 K N 0.402 120.836 120.400 0.058 0.000 2.076 54 K HA 0.112 4.471 4.320 0.066 0.000 0.204 54 K C 2.444 179.062 176.600 0.031 0.000 1.051 54 K CA 0.838 57.151 56.287 0.044 0.000 0.949 54 K CB -0.142 32.394 32.500 0.059 0.000 0.726 54 K HN 0.235 nan 8.250 nan 0.000 0.443 55 R N 1.128 121.651 120.500 0.038 0.000 2.148 55 R HA -0.084 4.295 4.340 0.066 0.000 0.227 55 R C 2.260 178.563 176.300 0.006 0.000 1.103 55 R CA 1.067 57.185 56.100 0.031 0.000 0.983 55 R CB -0.013 30.308 30.300 0.034 0.000 0.874 55 R HN 0.137 nan 8.270 nan 0.000 0.451 56 K N 0.717 121.116 120.400 -0.002 0.000 2.021 56 K HA -0.037 4.322 4.320 0.066 0.000 0.205 56 K C 2.082 178.654 176.600 -0.047 0.000 1.047 56 K CA 1.150 57.426 56.287 -0.018 0.000 0.943 56 K CB -0.078 32.416 32.500 -0.011 0.000 0.725 56 K HN 0.100 nan 8.250 nan 0.000 0.439 57 A N 1.338 124.126 122.820 -0.053 0.000 1.908 57 A HA -0.233 4.126 4.320 0.066 0.000 0.218 57 A C 2.510 179.983 177.584 -0.185 0.000 1.181 57 A CA 1.820 53.798 52.037 -0.097 0.000 0.627 57 A CB -1.392 17.562 19.000 -0.077 0.000 0.818 57 A HN 0.689 nan 8.150 nan 0.000 0.445 58 C N -0.022 119.182 119.300 -0.159 0.000 2.413 58 C HA -0.152 4.347 4.460 0.066 0.000 0.277 58 C C 2.486 177.352 174.990 -0.208 0.000 1.228 58 C CA 1.763 60.645 59.018 -0.226 0.000 1.731 58 C CB -1.373 26.368 27.740 0.003 0.000 2.042 58 C HN 0.690 nan 8.230 nan 0.000 0.468 59 E N -0.155 119.993 120.200 -0.087 0.000 2.274 59 E HA -0.180 4.210 4.350 0.066 0.000 0.194 59 E C 2.164 178.717 176.600 -0.078 0.000 0.996 59 E CA 0.912 57.281 56.400 -0.050 0.000 0.840 59 E CB -0.292 29.397 29.700 -0.019 0.000 0.772 59 E HN 0.772 nan 8.360 nan 0.000 0.491 60 E N 0.886 121.019 120.200 -0.112 0.000 2.152 60 E HA -0.125 4.264 4.350 0.066 0.000 0.192 60 E C 1.976 178.495 176.600 -0.133 0.000 0.983 60 E CA 1.207 57.546 56.400 -0.102 0.000 0.818 60 E CB 0.320 29.964 29.700 -0.093 0.000 0.758 60 E HN 0.213 nan 8.360 nan 0.000 0.467 61 V N -3.431 116.335 119.914 -0.246 0.000 3.608 61 V HA 0.389 4.548 4.120 0.066 0.000 0.269 61 V C 1.299 177.302 176.094 -0.151 0.000 1.245 61 V CA 0.691 62.827 62.300 -0.274 0.000 1.138 61 V CB 0.261 31.775 31.823 -0.515 0.000 0.841 61 V HN 0.316 nan 8.190 nan 0.000 0.451 62 G N -0.697 108.049 108.800 -0.090 0.000 2.163 62 G HA2 -0.197 3.803 3.960 0.066 0.000 0.213 62 G HA3 -0.197 3.803 3.960 0.066 0.000 0.213 62 G C -0.290 174.753 174.900 0.238 0.000 0.991 62 G CA -0.055 45.084 45.100 0.066 0.000 0.653 62 G HN 0.355 nan 8.290 nan 0.000 0.518 63 F N 0.279 120.229 119.950 0.000 0.000 2.435 63 F HA 0.550 5.116 4.527 0.065 0.000 0.316 63 F C 1.175 176.975 175.800 -0.000 0.000 1.220 63 F CA -1.434 56.566 58.000 0.001 0.000 1.241 63 F CB 0.651 39.653 39.000 0.003 0.000 1.234 63 F HN -0.062 nan 8.300 nan 0.000 0.569 64 V N 1.397 121.426 119.914 0.192 0.000 2.383 64 V HA 0.225 4.384 4.120 0.066 0.000 0.275 64 V C 0.007 176.160 176.094 0.098 0.000 1.036 64 V CA -0.626 61.732 62.300 0.097 0.000 0.889 64 V CB 1.058 32.906 31.823 0.041 0.000 0.985 64 V HN 0.664 nan 8.190 nan 0.000 0.459 65 S N 4.297 120.042 115.700 0.074 0.000 2.475 65 S HA 0.490 5.000 4.470 0.066 0.000 0.281 65 S C 0.185 174.799 174.600 0.024 0.000 1.198 65 S CA -0.487 57.750 58.200 0.062 0.000 1.063 65 S CB 0.534 63.761 63.200 0.045 0.000 0.972 65 S HN 0.654 nan 8.310 nan 0.000 0.486 66 R N 2.850 123.374 120.500 0.041 0.000 2.587 66 R HA 0.317 4.696 4.340 0.066 0.000 0.283 66 R C -0.777 175.523 176.300 0.000 0.000 1.472 66 R CA -0.088 56.015 56.100 0.005 0.000 1.578 66 R CB -0.067 30.303 30.300 0.116 0.000 1.130 66 R HN 0.504 nan 8.270 nan 0.000 0.602 67 S N 2.315 117.956 115.700 -0.098 0.000 2.565 67 S HA 0.325 4.834 4.470 0.066 0.000 0.274 67 S C -0.972 173.488 174.600 -0.234 0.000 1.309 67 S CA 0.059 58.230 58.200 -0.049 0.000 1.043 67 S CB 0.498 63.684 63.200 -0.024 0.000 0.939 67 S HN 0.393 nan 8.310 nan 0.000 0.504 68 Y N 0.855 121.170 120.300 0.024 0.000 2.402 68 Y HA 0.274 4.863 4.550 0.065 0.000 0.325 68 Y C -0.464 175.450 175.900 0.024 0.000 1.009 68 Y CA -0.911 57.202 58.100 0.021 0.000 1.278 68 Y CB 1.109 39.581 38.460 0.021 0.000 1.105 68 Y HN 0.512 nan 8.280 nan 0.000 0.476 69 D N 5.255 125.728 120.400 0.121 0.000 2.443 69 D HA 0.350 5.030 4.640 0.066 0.000 0.221 69 D C -0.301 176.050 176.300 0.085 0.000 1.097 69 D CA 0.049 54.102 54.000 0.087 0.000 0.865 69 D CB 1.211 42.040 40.800 0.047 0.000 1.034 69 D HN 0.465 nan 8.370 nan 0.000 0.511 70 L N 3.192 124.469 121.223 0.091 0.000 2.375 70 L HA 0.464 4.844 4.340 0.066 0.000 0.268 70 L C -1.896 175.004 176.870 0.050 0.000 1.058 70 L CA -1.823 53.061 54.840 0.073 0.000 0.803 70 L CB 1.329 43.432 42.059 0.074 0.000 1.212 70 L HN 0.074 nan 8.230 nan 0.000 0.451 71 P HA 0.011 nan 4.420 nan 0.000 0.274 71 P C -0.184 177.133 177.300 0.027 0.000 1.237 71 P CA -0.298 62.820 63.100 0.030 0.000 0.793 71 P CB 0.892 32.607 31.700 0.025 0.000 0.977 72 E N 0.183 120.396 120.200 0.023 0.000 2.478 72 E HA -0.101 4.288 4.350 0.066 0.000 0.198 72 E C 1.244 177.854 176.600 0.016 0.000 1.046 72 E CA 1.101 57.513 56.400 0.020 0.000 0.870 72 E CB -0.061 29.650 29.700 0.017 0.000 0.818 72 E HN 0.549 nan 8.360 nan 0.000 0.527 73 T N -2.065 112.498 114.554 0.016 0.000 3.035 73 T HA -0.041 4.348 4.350 0.066 0.000 0.259 73 T C 1.039 175.747 174.700 0.013 0.000 1.078 73 T CA 0.430 62.538 62.100 0.013 0.000 1.132 73 T CB -0.649 68.226 68.868 0.012 0.000 0.900 73 T HN 0.074 nan 8.240 nan 0.000 0.480 74 T N 3.525 118.088 114.554 0.016 0.000 2.867 74 T HA 0.226 4.615 4.350 0.066 0.000 0.290 74 T C 0.566 175.272 174.700 0.010 0.000 1.025 74 T CA 0.037 62.146 62.100 0.015 0.000 1.146 74 T CB 0.109 68.988 68.868 0.019 0.000 1.024 74 T HN 0.646 nan 8.240 nan 0.000 0.519 75 S N 1.457 117.162 115.700 0.007 0.000 2.624 75 S HA 0.166 4.675 4.470 0.066 0.000 0.263 75 S C 1.184 175.785 174.600 0.002 0.000 1.287 75 S CA -0.633 57.569 58.200 0.004 0.000 0.990 75 S CB 1.117 64.319 63.200 0.003 0.000 0.950 75 S HN 0.867 nan 8.310 nan 0.000 0.561 76 E N 0.794 120.994 120.200 -0.000 0.000 2.106 76 E HA -0.123 4.267 4.350 0.066 0.000 0.192 76 E C 2.076 178.674 176.600 -0.004 0.000 0.984 76 E CA 1.041 57.439 56.400 -0.003 0.000 0.806 76 E CB -0.522 29.175 29.700 -0.004 0.000 0.750 76 E HN 0.839 nan 8.360 nan 0.000 0.458 77 A N 0.894 123.712 122.820 -0.003 0.000 2.015 77 A HA -0.173 4.186 4.320 0.066 0.000 0.219 77 A C 1.828 179.409 177.584 -0.005 0.000 1.163 77 A CA 1.298 53.333 52.037 -0.004 0.000 0.646 77 A CB -0.288 18.711 19.000 -0.002 0.000 0.806 77 A HN 0.295 nan 8.150 nan 0.000 0.448 78 E N -0.949 119.249 120.200 -0.004 0.000 2.076 78 E HA -0.080 4.310 4.350 0.066 0.000 0.190 78 E C 1.815 178.407 176.600 -0.014 0.000 0.979 78 E CA 0.704 57.102 56.400 -0.004 0.000 0.807 78 E CB -0.165 29.537 29.700 0.002 0.000 0.761 78 E HN 0.439 nan 8.360 nan 0.000 0.454 79 L N 1.088 122.303 121.223 -0.013 0.000 2.093 79 L HA -0.120 4.259 4.340 0.066 0.000 0.208 79 L C 1.999 178.852 176.870 -0.029 0.000 1.085 79 L CA 1.419 56.246 54.840 -0.021 0.000 0.755 79 L CB -0.287 41.767 42.059 -0.010 0.000 0.904 79 L HN 0.116 nan 8.230 nan 0.000 0.435 80 L N -1.095 120.117 121.223 -0.018 0.000 2.072 80 L HA -0.178 4.202 4.340 0.066 0.000 0.205 80 L C 2.484 179.342 176.870 -0.021 0.000 1.079 80 L CA 1.330 56.160 54.840 -0.016 0.000 0.752 80 L CB -0.540 41.514 42.059 -0.008 0.000 0.906 80 L HN 0.360 nan 8.230 nan 0.000 0.436 81 E N 0.538 120.726 120.200 -0.020 0.000 2.085 81 E HA -0.287 4.102 4.350 0.066 0.000 0.194 81 E C 2.207 178.784 176.600 -0.038 0.000 0.994 81 E CA 1.327 57.715 56.400 -0.021 0.000 0.801 81 E CB 0.001 29.693 29.700 -0.013 0.000 0.743 81 E HN 0.273 nan 8.360 nan 0.000 0.453 82 L N 0.941 122.127 121.223 -0.061 0.000 2.056 82 L HA -0.126 4.254 4.340 0.066 0.000 0.207 82 L C 2.084 178.877 176.870 -0.128 0.000 1.078 82 L CA 1.499 56.269 54.840 -0.117 0.000 0.749 82 L CB -0.309 41.644 42.059 -0.176 0.000 0.901 82 L HN 0.214 nan 8.230 nan 0.000 0.433 83 I N -0.390 120.126 120.570 -0.089 0.000 2.226 83 I HA -0.271 3.938 4.170 0.066 0.000 0.245 83 I C 1.972 178.068 176.117 -0.035 0.000 1.100 83 I CA 1.279 62.541 61.300 -0.062 0.000 1.374 83 I CB -0.552 37.432 38.000 -0.027 0.000 1.057 83 I HN 0.273 nan 8.210 nan 0.000 0.413 84 D N 0.508 120.894 120.400 -0.023 0.000 2.123 84 D HA -0.165 4.515 4.640 0.066 0.000 0.196 84 D C 2.183 178.473 176.300 -0.017 0.000 0.992 84 D CA 1.597 55.591 54.000 -0.009 0.000 0.833 84 D CB -0.502 40.294 40.800 -0.006 0.000 0.954 84 D HN 0.231 nan 8.370 nan 0.000 0.455 85 T N 0.635 115.171 114.554 -0.030 0.000 2.821 85 T HA -0.021 4.368 4.350 0.066 0.000 0.267 85 T C 2.094 176.773 174.700 -0.035 0.000 1.046 85 T CA 0.455 62.538 62.100 -0.028 0.000 1.139 85 T CB -0.152 68.699 68.868 -0.028 0.000 0.871 85 T HN 0.126 nan 8.240 nan 0.000 0.454 86 L N 0.747 121.934 121.223 -0.060 0.000 2.156 86 L HA -0.025 4.354 4.340 0.066 0.000 0.208 86 L C 2.290 179.132 176.870 -0.047 0.000 1.095 86 L CA 1.130 55.934 54.840 -0.061 0.000 0.770 86 L CB -0.562 41.437 42.059 -0.100 0.000 0.914 86 L HN 0.347 nan 8.230 nan 0.000 0.439 87 N N 0.053 118.735 118.700 -0.030 0.000 2.188 87 N HA -0.107 4.672 4.740 0.066 0.000 0.184 87 N C 1.602 177.086 175.510 -0.044 0.000 1.018 87 N CA 0.916 53.954 53.050 -0.020 0.000 0.858 87 N CB -0.056 38.445 38.487 0.025 0.000 0.989 87 N HN 0.256 nan 8.380 nan 0.000 0.426 88 A N 0.096 122.897 122.820 -0.032 0.000 2.259 88 A HA -0.001 4.359 4.320 0.066 0.000 0.208 88 A C 0.123 177.687 177.584 -0.033 0.000 1.201 88 A CA 0.221 52.239 52.037 -0.031 0.000 0.824 88 A CB 0.137 19.127 19.000 -0.017 0.000 0.838 88 A HN 0.108 nan 8.150 nan 0.000 0.485 89 D N -0.020 120.354 120.400 -0.044 0.000 2.373 89 D HA 0.181 4.860 4.640 0.066 0.000 0.227 89 D C 0.370 176.627 176.300 -0.070 0.000 1.091 89 D CA -0.500 53.476 54.000 -0.040 0.000 0.840 89 D CB 0.460 41.247 40.800 -0.022 0.000 1.060 89 D HN 0.081 nan 8.370 nan 0.000 0.502 90 N N 2.120 120.789 118.700 -0.053 0.000 2.573 90 N HA -0.084 4.695 4.740 0.066 0.000 0.187 90 N C 1.009 176.477 175.510 -0.070 0.000 1.107 90 N CA 0.589 53.604 53.050 -0.058 0.000 0.918 90 N CB 0.203 38.676 38.487 -0.024 0.000 0.966 90 N HN 0.427 nan 8.380 nan 0.000 0.448 91 T N 0.461 114.977 114.554 -0.063 0.000 3.035 91 T HA 0.141 4.530 4.350 0.066 0.000 0.259 91 T C 0.918 175.565 174.700 -0.090 0.000 1.078 91 T CA 0.110 62.175 62.100 -0.058 0.000 1.132 91 T CB 0.489 69.340 68.868 -0.029 0.000 0.900 91 T HN 0.021 nan 8.240 nan 0.000 0.480 92 I N 3.054 123.559 120.570 -0.109 0.000 2.352 92 I HA 0.222 4.431 4.170 0.066 0.000 0.290 92 I C 0.478 176.431 176.117 -0.274 0.000 1.036 92 I CA -0.618 60.603 61.300 -0.131 0.000 1.336 92 I CB 0.979 38.935 38.000 -0.074 0.000 1.407 92 I HN 0.103 nan 8.210 nan 0.000 0.497 93 D N 4.217 124.463 120.400 -0.258 0.000 2.379 93 D HA 0.128 4.807 4.640 0.066 0.000 0.218 93 D C 0.984 177.191 176.300 -0.155 0.000 1.006 93 D CA 0.536 54.336 54.000 -0.333 0.000 0.893 93 D CB 1.326 42.023 40.800 -0.173 0.000 1.019 93 D HN 0.630 nan 8.370 nan 0.000 0.503 94 G N 0.473 109.219 108.800 -0.089 0.000 2.524 94 G HA2 0.642 4.641 3.960 0.066 0.000 0.310 94 G HA3 0.642 4.641 3.960 0.066 0.000 0.310 94 G C -1.071 173.831 174.900 0.004 0.000 1.279 94 G CA -0.470 44.623 45.100 -0.012 0.000 0.974 94 G HN -0.024 nan 8.290 nan 0.000 0.484 95 I N 2.156 122.741 120.570 0.025 0.000 2.468 95 I HA 0.291 4.500 4.170 0.066 0.000 0.285 95 I C -1.032 175.108 176.117 0.038 0.000 1.039 95 I CA -0.692 60.625 61.300 0.029 0.000 1.074 95 I CB 2.135 40.150 38.000 0.024 0.000 1.228 95 I HN 0.116 nan 8.210 nan 0.000 0.436 96 L N 8.460 129.710 121.223 0.044 0.000 2.324 96 L HA 0.496 4.876 4.340 0.066 0.000 0.274 96 L C -0.954 175.954 176.870 0.063 0.000 1.012 96 L CA -0.547 54.318 54.840 0.041 0.000 0.859 96 L CB 1.673 43.751 42.059 0.032 0.000 1.224 96 L HN 0.257 nan 8.230 nan 0.000 0.429 97 V N 5.255 125.216 119.914 0.078 0.000 2.304 97 V HA 0.164 4.324 4.120 0.066 0.000 0.262 97 V C 0.494 176.652 176.094 0.107 0.000 1.061 97 V CA -0.524 61.826 62.300 0.083 0.000 0.872 97 V CB 1.059 32.927 31.823 0.076 0.000 1.077 97 V HN 0.787 nan 8.190 nan 0.000 0.480 98 Q N 4.453 124.311 119.800 0.097 0.000 2.315 98 Q HA 0.236 4.615 4.340 0.066 0.000 0.289 98 Q C -0.920 175.140 176.000 0.100 0.000 1.044 98 Q CA 0.887 56.752 55.803 0.105 0.000 0.920 98 Q CB 0.533 29.337 28.738 0.111 0.000 1.214 98 Q HN 0.677 nan 8.270 nan 0.000 0.392 99 L N 6.067 127.352 121.223 0.102 0.000 2.322 99 L HA 0.656 5.036 4.340 0.066 0.000 0.269 99 L C -1.937 174.983 176.870 0.083 0.000 1.012 99 L CA -2.402 52.483 54.840 0.075 0.000 0.815 99 L CB 1.813 43.904 42.059 0.053 0.000 1.295 99 L HN 0.748 nan 8.230 nan 0.000 0.438 100 P HA 0.159 nan 4.420 nan 0.000 0.272 100 P C -1.101 176.222 177.300 0.039 0.000 1.223 100 P CA -0.402 62.722 63.100 0.039 0.000 0.784 100 P CB 1.520 33.240 31.700 0.033 0.000 0.923 101 L N 4.263 125.500 121.223 0.023 0.000 2.334 101 L HA 0.562 4.941 4.340 0.066 0.000 0.272 101 L C -2.307 174.572 176.870 0.014 0.000 1.020 101 L CA -2.511 52.342 54.840 0.022 0.000 0.812 101 L CB 0.559 42.627 42.059 0.015 0.000 1.264 101 L HN 0.252 nan 8.230 nan 0.000 0.439 102 P HA 0.096 nan 4.420 nan 0.000 0.261 102 P C -1.184 176.118 177.300 0.004 0.000 1.173 102 P CA 0.075 63.181 63.100 0.010 0.000 0.760 102 P CB 0.349 32.056 31.700 0.011 0.000 0.783 103 A N 3.251 126.072 122.820 0.002 0.000 2.451 103 A HA 0.485 4.844 4.320 0.066 0.000 0.266 103 A C 1.410 178.993 177.584 -0.003 0.000 1.119 103 A CA 0.752 52.788 52.037 -0.003 0.000 0.786 103 A CB -0.823 18.175 19.000 -0.003 0.000 1.061 103 A HN 0.829 nan 8.150 nan 0.000 0.503 104 G N 1.704 110.501 108.800 -0.005 0.000 2.421 104 G HA2 -0.094 3.905 3.960 0.066 0.000 0.188 104 G HA3 -0.094 3.905 3.960 0.066 0.000 0.188 104 G C -0.076 174.821 174.900 -0.006 0.000 1.001 104 G CA -0.133 44.965 45.100 -0.005 0.000 0.693 104 G HN 0.601 nan 8.290 nan 0.000 0.479 105 I N 2.424 122.991 120.570 -0.006 0.000 2.331 105 I HA 0.317 4.526 4.170 0.066 0.000 0.292 105 I C -0.293 175.817 176.117 -0.012 0.000 0.998 105 I CA -1.224 60.072 61.300 -0.007 0.000 1.267 105 I CB 1.287 39.285 38.000 -0.003 0.000 1.386 105 I HN 0.041 nan 8.210 nan 0.000 0.476 106 D N 6.289 126.680 120.400 -0.014 0.000 2.356 106 D HA -0.052 4.628 4.640 0.066 0.000 0.272 106 D C 1.208 177.493 176.300 -0.025 0.000 1.337 106 D CA 0.491 54.479 54.000 -0.020 0.000 0.970 106 D CB 0.349 41.137 40.800 -0.020 0.000 1.092 106 D HN 0.391 nan 8.370 nan 0.000 0.516 107 N N 2.463 121.144 118.700 -0.032 0.000 2.104 107 N HA -0.169 4.610 4.740 0.066 0.000 0.190 107 N C 1.877 177.356 175.510 -0.051 0.000 1.024 107 N CA 1.804 54.830 53.050 -0.041 0.000 0.853 107 N CB 0.237 38.691 38.487 -0.055 0.000 1.008 107 N HN 0.473 nan 8.380 nan 0.000 0.424 108 V N -0.377 119.501 119.914 -0.060 0.000 2.379 108 V HA -0.082 4.077 4.120 0.066 0.000 0.245 108 V C 2.303 178.360 176.094 -0.061 0.000 1.044 108 V CA 1.518 63.774 62.300 -0.073 0.000 1.036 108 V CB -0.631 31.145 31.823 -0.079 0.000 0.664 108 V HN 0.108 nan 8.190 nan 0.000 0.453 109 K N 0.162 120.535 120.400 -0.044 0.000 2.103 109 K HA -0.118 4.241 4.320 0.066 0.000 0.207 109 K C 1.951 178.537 176.600 -0.022 0.000 1.048 109 K CA 2.114 58.381 56.287 -0.033 0.000 0.930 109 K CB -0.260 32.226 32.500 -0.023 0.000 0.716 109 K HN 0.481 nan 8.250 nan 0.000 0.444 110 V N 1.281 121.185 119.914 -0.018 0.000 2.283 110 V HA -0.210 3.949 4.120 0.066 0.000 0.243 110 V C 2.269 178.369 176.094 0.010 0.000 1.039 110 V CA 1.522 63.820 62.300 -0.004 0.000 1.016 110 V CB -0.374 31.448 31.823 -0.001 0.000 0.650 110 V HN 0.305 nan 8.190 nan 0.000 0.449 111 L N -0.169 121.059 121.223 0.007 0.000 2.042 111 L HA -0.203 4.176 4.340 0.066 0.000 0.210 111 L C 2.461 179.353 176.870 0.036 0.000 1.076 111 L CA 1.730 56.595 54.840 0.042 0.000 0.749 111 L CB -0.667 41.412 42.059 0.034 0.000 0.893 111 L HN 0.402 nan 8.230 nan 0.000 0.432 112 E N -0.356 119.812 120.200 -0.054 0.000 2.418 112 E HA -0.184 4.205 4.350 0.066 0.000 0.197 112 E C 2.005 178.629 176.600 0.040 0.000 1.026 112 E CA 0.113 56.423 56.400 -0.150 0.000 0.862 112 E CB 0.079 29.625 29.700 -0.257 0.000 0.799 112 E HN 0.185 nan 8.360 nan 0.000 0.518 113 R N 1.016 121.543 120.500 0.046 0.000 2.235 113 R HA 0.027 4.406 4.340 0.066 0.000 0.213 113 R C 0.420 176.774 176.300 0.091 0.000 1.059 113 R CA 0.357 56.492 56.100 0.058 0.000 0.997 113 R CB -0.118 30.199 30.300 0.028 0.000 0.884 113 R HN 0.022 nan 8.270 nan 0.000 0.462 114 I N 1.270 121.916 120.570 0.126 0.000 2.556 114 I HA 0.011 4.220 4.170 0.066 0.000 0.284 114 I C 0.328 176.536 176.117 0.152 0.000 1.114 114 I CA -0.406 60.975 61.300 0.136 0.000 1.418 114 I CB 0.544 38.631 38.000 0.144 0.000 1.394 114 I HN 0.214 nan 8.210 nan 0.000 0.552 115 H N 8.400 127.486 119.070 0.027 0.000 2.886 115 H HA 0.061 4.656 4.556 0.066 0.000 0.329 115 H C -1.801 173.474 175.328 -0.087 0.000 1.044 115 H CA -0.852 55.166 56.048 -0.051 0.000 1.456 115 H CB 1.050 30.792 29.762 -0.034 0.000 1.464 115 H HN 0.323 nan 8.280 nan 0.000 0.573 116 P HA -0.184 nan 4.420 nan 0.000 0.217 116 P C 0.605 177.922 177.300 0.028 0.000 1.148 116 P CA 1.445 64.358 63.100 -0.311 0.000 0.828 116 P CB 0.265 31.579 31.700 -0.644 0.000 0.783 117 D N -1.269 119.284 120.400 0.256 0.000 2.348 117 D HA -0.073 4.606 4.640 0.066 0.000 0.216 117 D C 1.451 177.994 176.300 0.405 0.000 0.970 117 D CA 0.948 55.090 54.000 0.235 0.000 0.889 117 D CB -0.225 40.610 40.800 0.059 0.000 0.912 117 D HN 0.276 nan 8.370 nan 0.000 0.524 118 K N -0.036 120.555 120.400 0.318 0.000 2.355 118 K HA 0.016 4.375 4.320 0.066 0.000 0.198 118 K C 0.148 176.834 176.600 0.144 0.000 1.039 118 K CA -0.120 56.294 56.287 0.212 0.000 1.075 118 K CB 0.675 33.245 32.500 0.115 0.000 0.870 118 K HN -0.057 nan 8.250 nan 0.000 0.540 119 D N 2.177 122.664 120.400 0.146 0.000 2.662 119 D HA -0.039 4.641 4.640 0.066 0.000 0.228 119 D C 1.218 177.561 176.300 0.072 0.000 1.093 119 D CA -0.128 53.939 54.000 0.112 0.000 1.075 119 D CB 0.218 41.106 40.800 0.146 0.000 1.122 119 D HN -0.044 nan 8.370 nan 0.000 0.475 120 V N -0.574 119.369 119.914 0.047 0.000 3.026 120 V HA -0.122 4.037 4.120 0.066 0.000 0.265 120 V C 1.533 177.589 176.094 -0.064 0.000 1.121 120 V CA 1.470 63.781 62.300 0.019 0.000 1.142 120 V CB -0.423 31.418 31.823 0.029 0.000 0.730 120 V HN 0.219 nan 8.190 nan 0.000 0.503 121 D N 0.695 120.994 120.400 -0.169 0.000 2.305 121 D HA 0.269 4.949 4.640 0.066 0.000 0.206 121 D C 1.698 177.771 176.300 -0.379 0.000 0.974 121 D CA 1.279 55.036 54.000 -0.405 0.000 0.871 121 D CB 0.115 40.422 40.800 -0.820 0.000 0.947 121 D HN 0.678 nan 8.370 nan 0.000 0.516 122 G N -0.545 108.158 108.800 -0.162 0.000 2.137 122 G HA2 -0.281 3.719 3.960 0.066 0.000 0.237 122 G HA3 -0.281 3.719 3.960 0.066 0.000 0.237 122 G C 0.628 175.614 174.900 0.143 0.000 1.002 122 G CA 0.235 45.335 45.100 0.001 0.000 0.702 122 G HN 0.217 nan 8.290 nan 0.000 0.515 123 F N 0.376 120.377 119.950 0.085 0.000 2.187 123 F HA 0.215 4.780 4.527 0.065 0.000 0.295 123 F C 1.805 177.659 175.800 0.090 0.000 1.091 123 F CA 0.005 58.044 58.000 0.065 0.000 1.308 123 F CB -0.841 38.184 39.000 0.042 0.000 1.030 123 F HN 0.344 nan 8.300 nan 0.000 0.487 124 H N 3.942 123.156 119.070 0.240 0.000 3.140 124 H HA -0.052 4.543 4.556 0.065 0.000 0.316 124 H C -1.439 173.968 175.328 0.132 0.000 0.986 124 H CA -0.635 55.504 56.048 0.153 0.000 1.397 124 H CB 0.916 30.756 29.762 0.129 0.000 1.377 124 H HN -0.027 nan 8.280 nan 0.000 0.585 125 P HA -0.200 nan 4.420 nan 0.000 0.223 125 P C 1.298 178.742 177.300 0.241 0.000 1.144 125 P CA 1.190 64.384 63.100 0.156 0.000 0.783 125 P CB -0.091 31.636 31.700 0.045 0.000 0.771 126 Y N 2.129 122.638 120.300 0.349 0.000 2.133 126 Y HA -0.136 4.454 4.550 0.066 0.000 0.287 126 Y C 2.010 177.938 175.900 0.047 0.000 1.134 126 Y CA 1.934 60.107 58.100 0.121 0.000 1.133 126 Y CB -1.107 37.311 38.460 -0.071 0.000 0.987 126 Y HN -0.097 nan 8.280 nan 0.000 0.502 127 N N -0.763 118.029 118.700 0.153 0.000 2.309 127 N HA -0.145 4.635 4.740 0.066 0.000 0.182 127 N C 1.631 177.144 175.510 0.004 0.000 1.018 127 N CA 1.138 54.219 53.050 0.051 0.000 0.876 127 N CB -0.013 38.559 38.487 0.141 0.000 0.972 127 N HN 0.184 nan 8.380 nan 0.000 0.434 128 V N 0.290 120.231 119.914 0.045 0.000 2.323 128 V HA -0.071 4.089 4.120 0.066 0.000 0.244 128 V C 2.416 178.495 176.094 -0.025 0.000 1.041 128 V CA 1.960 64.279 62.300 0.031 0.000 1.025 128 V CB -1.064 30.798 31.823 0.064 0.000 0.656 128 V HN 0.385 nan 8.190 nan 0.000 0.451 129 G N 0.067 108.829 108.800 -0.063 0.000 2.421 129 G HA2 -0.220 3.779 3.960 0.066 0.000 0.216 129 G HA3 -0.220 3.779 3.960 0.066 0.000 0.216 129 G C 1.705 176.519 174.900 -0.143 0.000 1.171 129 G CA 0.445 45.486 45.100 -0.098 0.000 0.775 129 G HN 0.284 nan 8.290 nan 0.000 0.543 130 R N -0.150 120.206 120.500 -0.240 0.000 2.091 130 R HA -0.041 4.338 4.340 0.066 0.000 0.238 130 R C 2.503 178.742 176.300 -0.101 0.000 1.136 130 R CA 1.051 57.020 56.100 -0.219 0.000 0.959 130 R CB -1.168 28.955 30.300 -0.295 0.000 0.856 130 R HN 0.462 nan 8.270 nan 0.000 0.437 131 L N 0.526 121.710 121.223 -0.065 0.000 2.046 131 L HA -0.152 4.227 4.340 0.066 0.000 0.208 131 L C 2.186 179.041 176.870 -0.024 0.000 1.077 131 L CA 1.665 56.490 54.840 -0.026 0.000 0.747 131 L CB -0.466 41.590 42.059 -0.004 0.000 0.896 131 L HN 0.094 nan 8.230 nan 0.000 0.432 132 C N -0.570 118.712 119.300 -0.030 0.000 2.440 132 C HA -0.116 4.384 4.460 0.066 0.000 0.278 132 C C 2.198 177.174 174.990 -0.023 0.000 1.295 132 C CA 0.416 59.421 59.018 -0.022 0.000 1.738 132 C CB -1.119 26.608 27.740 -0.021 0.000 1.987 132 C HN 0.558 nan 8.230 nan 0.000 0.492 133 Q N 0.055 119.832 119.800 -0.039 0.000 2.239 133 Q HA 0.164 4.543 4.340 0.066 0.000 0.219 133 Q C 0.706 176.692 176.000 -0.023 0.000 0.901 133 Q CA -0.127 55.655 55.803 -0.034 0.000 0.949 133 Q CB -0.221 28.486 28.738 -0.051 0.000 1.038 133 Q HN 0.480 nan 8.270 nan 0.000 0.458 134 R N -0.505 119.986 120.500 -0.014 0.000 3.932 134 R HA -0.246 4.134 4.340 0.066 0.000 0.318 134 R C -0.547 175.752 176.300 -0.002 0.000 1.219 134 R CA 0.743 56.842 56.100 -0.001 0.000 0.889 134 R CB -1.258 29.048 30.300 0.009 0.000 1.309 134 R HN 0.342 nan 8.270 nan 0.000 0.537 135 A N 0.518 123.328 122.820 -0.017 0.000 3.214 135 A HA 0.351 4.710 4.320 0.066 0.000 0.304 135 A C -2.260 175.313 177.584 -0.019 0.000 0.969 135 A CA -1.052 50.976 52.037 -0.014 0.000 0.986 135 A CB 0.497 19.481 19.000 -0.026 0.000 1.073 135 A HN 0.072 nan 8.150 nan 0.000 0.487 136 P HA 0.074 nan 4.420 nan 0.000 0.265 136 P C -0.092 177.239 177.300 0.052 0.000 1.193 136 P CA 0.363 63.471 63.100 0.014 0.000 0.765 136 P CB 1.280 32.995 31.700 0.024 0.000 0.823 137 R N 2.150 122.690 120.500 0.068 0.000 2.051 137 R HA 0.430 4.809 4.340 0.066 0.000 0.121 137 R C 0.456 176.865 176.300 0.182 0.000 1.832 137 R CA -0.644 55.550 56.100 0.157 0.000 1.595 137 R CB -0.633 29.738 30.300 0.118 0.000 1.315 137 R HN 0.409 nan 8.270 nan 0.000 0.472 138 L N 3.581 124.920 121.223 0.194 0.000 2.315 138 L HA 0.302 4.681 4.340 0.066 0.000 0.283 138 L C -0.043 176.883 176.870 0.093 0.000 1.089 138 L CA -0.143 54.791 54.840 0.157 0.000 0.833 138 L CB 0.628 42.795 42.059 0.180 0.000 1.170 138 L HN 0.121 nan 8.230 nan 0.000 0.442 139 R N 4.062 124.600 120.500 0.064 0.000 2.486 139 R HA 0.389 4.768 4.340 0.066 0.000 0.286 139 R C -2.396 173.917 176.300 0.022 0.000 0.999 139 R CA -1.833 54.292 56.100 0.042 0.000 0.993 139 R CB 0.280 30.601 30.300 0.033 0.000 1.084 139 R HN 0.301 nan 8.270 nan 0.000 0.487 140 P HA -0.086 nan 4.420 nan 0.000 0.261 140 P C 0.204 177.497 177.300 -0.010 0.000 1.183 140 P CA 0.081 63.185 63.100 0.007 0.000 0.761 140 P CB 0.403 32.137 31.700 0.058 0.000 0.785 141 C N 2.279 121.549 119.300 -0.050 0.000 2.393 141 C HA -0.183 4.316 4.460 0.066 0.000 0.276 141 C C 2.538 177.521 174.990 -0.012 0.000 1.215 141 C CA 1.899 60.894 59.018 -0.038 0.000 1.743 141 C CB -1.759 25.939 27.740 -0.071 0.000 2.044 141 C HN 0.603 nan 8.230 nan 0.000 0.464 142 T N 1.555 116.106 114.554 -0.005 0.000 2.674 142 T HA -0.117 4.272 4.350 0.066 0.000 0.265 142 T C -0.255 174.451 174.700 0.011 0.000 1.039 142 T CA 2.066 64.171 62.100 0.007 0.000 1.150 142 T CB -1.549 67.329 68.868 0.016 0.000 0.864 142 T HN 0.425 nan 8.240 nan 0.000 0.427 143 P HA -0.067 nan 4.420 nan 0.000 0.215 143 P C 1.561 178.865 177.300 0.007 0.000 1.157 143 P CA 1.048 64.155 63.100 0.012 0.000 0.868 143 P CB -0.002 31.709 31.700 0.018 0.000 0.788 144 R N 0.210 120.715 120.500 0.009 0.000 2.096 144 R HA -0.057 4.322 4.340 0.066 0.000 0.235 144 R C 2.263 178.569 176.300 0.010 0.000 1.127 144 R CA 2.165 58.270 56.100 0.009 0.000 0.968 144 R CB -1.747 28.560 30.300 0.011 0.000 0.861 144 R HN 0.161 nan 8.270 nan 0.000 0.440 145 G N 0.372 109.178 108.800 0.011 0.000 2.422 145 G HA2 -0.194 3.805 3.960 0.066 0.000 0.218 145 G HA3 -0.194 3.805 3.960 0.066 0.000 0.218 145 G C 1.530 176.440 174.900 0.017 0.000 1.146 145 G CA 0.957 46.067 45.100 0.016 0.000 0.769 145 G HN 0.367 nan 8.290 nan 0.000 0.547 146 I N 0.480 121.056 120.570 0.010 0.000 2.315 146 I HA -0.136 4.074 4.170 0.066 0.000 0.248 146 I C 2.688 178.804 176.117 -0.002 0.000 1.117 146 I CA 0.388 61.690 61.300 0.004 0.000 1.404 146 I CB -0.189 37.811 38.000 -0.001 0.000 1.071 146 I HN 0.023 nan 8.210 nan 0.000 0.419 147 V N 0.555 120.467 119.914 -0.004 0.000 2.358 147 V HA -0.253 3.907 4.120 0.066 0.000 0.246 147 V C 2.498 178.595 176.094 0.006 0.000 1.047 147 V CA 2.364 64.657 62.300 -0.011 0.000 1.035 147 V CB -0.980 30.835 31.823 -0.014 0.000 0.658 147 V HN 0.456 nan 8.190 nan 0.000 0.452 148 T N 0.573 115.139 114.554 0.019 0.000 2.788 148 T HA -0.131 4.258 4.350 0.066 0.000 0.268 148 T C 1.899 176.636 174.700 0.061 0.000 1.044 148 T CA 1.449 63.571 62.100 0.036 0.000 1.139 148 T CB -0.302 68.588 68.868 0.037 0.000 0.867 148 T HN 0.294 nan 8.240 nan 0.000 0.454 149 L N 0.399 121.658 121.223 0.059 0.000 2.012 149 L HA -0.101 4.278 4.340 0.066 0.000 0.210 149 L C 2.509 179.444 176.870 0.108 0.000 1.073 149 L CA 1.345 56.240 54.840 0.093 0.000 0.748 149 L CB -0.676 41.402 42.059 0.031 0.000 0.891 149 L HN 0.259 nan 8.230 nan 0.000 0.431 150 L N -0.646 120.594 121.223 0.028 0.000 2.083 150 L HA -0.217 4.163 4.340 0.066 0.000 0.209 150 L C 2.520 179.410 176.870 0.034 0.000 1.083 150 L CA 1.254 56.090 54.840 -0.007 0.000 0.752 150 L CB -0.518 41.512 42.059 -0.049 0.000 0.899 150 L HN 0.299 nan 8.230 nan 0.000 0.433 151 E N -0.215 120.012 120.200 0.045 0.000 2.031 151 E HA -0.170 4.219 4.350 0.066 0.000 0.193 151 E C 2.244 178.880 176.600 0.059 0.000 0.994 151 E CA 0.765 57.192 56.400 0.045 0.000 0.800 151 E CB -0.021 29.701 29.700 0.037 0.000 0.752 151 E HN 0.296 nan 8.360 nan 0.000 0.447 152 R N -0.006 120.545 120.500 0.086 0.000 2.249 152 R HA -0.130 4.249 4.340 0.066 0.000 0.230 152 R C 1.035 177.306 176.300 -0.049 0.000 1.121 152 R CA 1.003 57.127 56.100 0.039 0.000 0.997 152 R CB -0.342 30.001 30.300 0.071 0.000 0.867 152 R HN 0.362 nan 8.270 nan 0.000 0.465 153 Y N 0.627 120.928 120.300 0.002 0.000 2.555 153 Y HA 0.178 4.768 4.550 0.066 0.000 0.259 153 Y C 0.017 175.903 175.900 -0.022 0.000 1.179 153 Y CA -0.876 57.233 58.100 0.015 0.000 1.230 153 Y CB 0.070 38.533 38.460 0.006 0.000 1.146 153 Y HN 0.024 nan 8.280 nan 0.000 0.526 154 N N 1.048 119.782 118.700 0.057 0.000 2.696 154 N HA -0.172 4.607 4.740 0.066 0.000 0.256 154 N C -1.234 174.280 175.510 0.007 0.000 1.031 154 N CA 0.666 53.735 53.050 0.032 0.000 0.730 154 N CB -1.155 37.351 38.487 0.033 0.000 0.894 154 N HN 0.169 nan 8.380 nan 0.000 0.544 155 I N 0.304 120.859 120.570 -0.025 0.000 2.321 155 I HA 0.142 4.352 4.170 0.066 0.000 0.291 155 I C 0.728 176.833 176.117 -0.021 0.000 0.998 155 I CA -0.565 60.688 61.300 -0.077 0.000 1.227 155 I CB 1.437 39.338 38.000 -0.166 0.000 1.368 155 I HN -0.002 nan 8.210 nan 0.000 0.466 156 D N 5.125 125.529 120.400 0.007 0.000 2.359 156 D HA 0.065 4.745 4.640 0.066 0.000 0.250 156 D C 1.343 177.664 176.300 0.035 0.000 1.264 156 D CA 0.044 54.084 54.000 0.067 0.000 0.911 156 D CB 0.997 41.847 40.800 0.084 0.000 1.056 156 D HN 0.654 nan 8.370 nan 0.000 0.499 157 T N 0.948 115.494 114.554 -0.014 0.000 3.043 157 T HA 0.025 4.415 4.350 0.066 0.000 0.263 157 T C 1.089 175.679 174.700 -0.183 0.000 1.094 157 T CA -0.004 62.009 62.100 -0.145 0.000 1.127 157 T CB -0.307 68.399 68.868 -0.270 0.000 0.905 157 T HN 0.167 nan 8.240 nan 0.000 0.490 158 F N 2.515 122.461 119.950 -0.006 0.000 2.541 158 F HA 0.476 5.042 4.527 0.065 0.000 0.378 158 F C 1.790 177.589 175.800 -0.002 0.000 1.068 158 F CA 0.722 58.720 58.000 -0.003 0.000 1.199 158 F CB 0.191 39.191 39.000 -0.001 0.000 1.091 158 F HN 0.341 nan 8.300 nan 0.000 0.555 159 G N 2.887 111.770 108.800 0.138 0.000 2.176 159 G HA2 -0.275 3.724 3.960 0.066 0.000 0.253 159 G HA3 -0.275 3.724 3.960 0.066 0.000 0.253 159 G C 0.086 175.009 174.900 0.038 0.000 0.979 159 G CA -0.441 44.710 45.100 0.085 0.000 0.641 159 G HN 0.535 nan 8.290 nan 0.000 0.530 160 L N 0.944 122.173 121.223 0.011 0.000 2.426 160 L HA 0.245 4.625 4.340 0.066 0.000 0.271 160 L C 0.912 177.775 176.870 -0.010 0.000 1.169 160 L CA -0.273 54.563 54.840 -0.006 0.000 0.836 160 L CB 0.866 42.907 42.059 -0.029 0.000 1.112 160 L HN 0.337 nan 8.230 nan 0.000 0.465 161 N N 2.326 121.023 118.700 -0.006 0.000 2.469 161 N HA 0.402 5.182 4.740 0.066 0.000 0.239 161 N C -0.875 174.630 175.510 -0.007 0.000 1.053 161 N CA -0.445 52.603 53.050 -0.004 0.000 0.937 161 N CB 0.880 39.365 38.487 -0.002 0.000 1.163 161 N HN 0.680 nan 8.380 nan 0.000 0.509 162 A N 3.397 126.211 122.820 -0.010 0.000 2.317 162 A HA 0.568 4.927 4.320 0.066 0.000 0.327 162 A C -0.526 177.058 177.584 -0.000 0.000 1.178 162 A CA -0.528 51.503 52.037 -0.010 0.000 0.817 162 A CB 1.370 20.355 19.000 -0.025 0.000 1.189 162 A HN 0.424 nan 8.150 nan 0.000 0.489 163 V N 2.531 122.449 119.914 0.007 0.000 2.540 163 V HA 0.447 4.606 4.120 0.066 0.000 0.302 163 V C -0.545 175.557 176.094 0.013 0.000 1.035 163 V CA -0.491 61.816 62.300 0.011 0.000 0.873 163 V CB 1.801 33.644 31.823 0.033 0.000 0.992 163 V HN 0.627 nan 8.190 nan 0.000 0.428 164 V N 6.129 126.045 119.914 0.004 0.000 2.304 164 V HA 0.416 4.575 4.120 0.066 0.000 0.278 164 V C -0.306 175.798 176.094 0.017 0.000 1.018 164 V CA -0.388 61.919 62.300 0.013 0.000 0.814 164 V CB 1.205 33.033 31.823 0.008 0.000 1.021 164 V HN 0.703 nan 8.190 nan 0.000 0.440 165 I N 5.153 125.749 120.570 0.044 0.000 2.329 165 I HA 0.623 4.832 4.170 0.066 0.000 0.295 165 I C 1.129 177.275 176.117 0.049 0.000 1.109 165 I CA 0.972 62.311 61.300 0.065 0.000 1.297 165 I CB 0.482 38.565 38.000 0.138 0.000 1.433 165 I HN 0.765 nan 8.210 nan 0.000 0.509 166 G N 3.803 112.626 108.800 0.037 0.000 4.432 166 G HA2 0.301 4.300 3.960 0.066 0.000 0.158 166 G HA3 0.301 4.300 3.960 0.066 0.000 0.158 166 G C 0.546 175.474 174.900 0.046 0.000 1.637 166 G CA 0.246 45.362 45.100 0.026 0.000 0.900 166 G HN 1.007 nan 8.290 nan 0.000 0.292 167 A N -0.644 122.209 122.820 0.055 0.000 2.860 167 A HA 0.053 4.413 4.320 0.066 0.000 0.267 167 A C 0.984 178.589 177.584 0.036 0.000 1.421 167 A CA 2.082 54.163 52.037 0.074 0.000 0.831 167 A CB -2.412 16.689 19.000 0.169 0.000 1.041 167 A HN 2.319 nan 8.150 nan 0.000 0.623 168 S N -0.957 114.753 115.700 0.017 0.000 2.672 168 S HA 0.583 5.093 4.470 0.066 0.000 0.276 168 S C 0.913 175.515 174.600 0.003 0.000 1.207 168 S CA -0.069 58.130 58.200 -0.001 0.000 1.002 168 S CB 0.963 64.157 63.200 -0.010 0.000 0.998 168 S HN 0.358 nan 8.310 nan 0.000 0.542 169 N N 0.864 119.555 118.700 -0.014 0.000 2.244 169 N HA -0.028 4.751 4.740 0.066 0.000 0.183 169 N C 1.596 177.118 175.510 0.019 0.000 1.016 169 N CA 1.592 54.634 53.050 -0.013 0.000 0.866 169 N CB -0.744 37.708 38.487 -0.058 0.000 0.980 169 N HN 0.827 nan 8.380 nan 0.000 0.430 170 I N -3.670 116.913 120.570 0.022 0.000 2.852 170 I HA 0.051 4.260 4.170 0.066 0.000 0.264 170 I C 1.129 177.296 176.117 0.083 0.000 1.179 170 I CA 0.622 61.977 61.300 0.091 0.000 1.480 170 I CB 0.138 38.189 38.000 0.085 0.000 1.111 170 I HN -0.176 nan 8.210 nan 0.000 0.441 171 V N 0.966 120.908 119.914 0.046 0.000 3.668 171 V HA 0.346 4.505 4.120 0.066 0.000 0.199 171 V C 2.510 178.621 176.094 0.029 0.000 1.241 171 V CA 0.801 63.123 62.300 0.037 0.000 1.308 171 V CB -0.931 30.907 31.823 0.026 0.000 1.411 171 V HN 0.322 nan 8.190 nan 0.000 0.535 172 G N 0.779 109.593 108.800 0.024 0.000 2.631 172 G HA2 -0.311 3.689 3.960 0.066 0.000 0.219 172 G HA3 -0.311 3.689 3.960 0.066 0.000 0.219 172 G C 1.607 176.523 174.900 0.027 0.000 1.214 172 G CA 1.656 46.772 45.100 0.026 0.000 0.785 172 G HN 0.413 nan 8.290 nan 0.000 0.596 173 R N 0.838 121.355 120.500 0.029 0.000 2.080 173 R HA -0.079 4.300 4.340 0.066 0.000 0.236 173 R C 0.096 176.411 176.300 0.025 0.000 1.137 173 R CA 1.855 57.972 56.100 0.028 0.000 0.943 173 R CB -1.043 29.273 30.300 0.026 0.000 0.846 173 R HN 0.377 nan 8.270 nan 0.000 0.431 174 P HA -0.081 nan 4.420 nan 0.000 0.223 174 P C 0.965 178.276 177.300 0.019 0.000 1.151 174 P CA 0.879 63.997 63.100 0.030 0.000 0.787 174 P CB 0.081 31.810 31.700 0.048 0.000 0.788 175 M N 0.449 120.060 119.600 0.018 0.000 2.117 175 M HA -0.136 4.383 4.480 0.066 0.000 0.262 175 M C 1.988 178.288 176.300 -0.000 0.000 1.065 175 M CA 1.948 57.253 55.300 0.009 0.000 1.114 175 M CB -1.200 31.406 32.600 0.011 0.000 1.361 175 M HN -0.072 nan 8.290 nan 0.000 0.408 176 S N -0.371 115.331 115.700 0.004 0.000 2.356 176 S HA -0.172 4.338 4.470 0.066 0.000 0.223 176 S C 1.978 176.574 174.600 -0.007 0.000 1.032 176 S CA 1.523 59.722 58.200 -0.001 0.000 1.005 176 S CB -0.677 62.527 63.200 0.007 0.000 0.867 176 S HN 0.474 nan 8.310 nan 0.000 0.449 177 M N 1.417 121.017 119.600 -0.001 0.000 2.108 177 M HA -0.022 4.497 4.480 0.066 0.000 0.261 177 M C 2.372 178.665 176.300 -0.012 0.000 1.066 177 M CA 1.758 57.056 55.300 -0.004 0.000 1.107 177 M CB -1.418 31.183 32.600 0.002 0.000 1.356 177 M HN 0.441 nan 8.290 nan 0.000 0.406 178 E N 0.470 120.662 120.200 -0.012 0.000 2.150 178 E HA -0.056 4.334 4.350 0.066 0.000 0.193 178 E C 2.031 178.604 176.600 -0.045 0.000 0.985 178 E CA 0.862 57.250 56.400 -0.021 0.000 0.814 178 E CB -0.136 29.557 29.700 -0.012 0.000 0.752 178 E HN 0.481 nan 8.360 nan 0.000 0.466 179 L N -0.240 120.955 121.223 -0.048 0.000 2.179 179 L HA -0.042 4.337 4.340 0.066 0.000 0.208 179 L C 2.209 179.022 176.870 -0.094 0.000 1.096 179 L CA 0.436 55.230 54.840 -0.076 0.000 0.779 179 L CB -0.194 41.830 42.059 -0.058 0.000 0.922 179 L HN 0.208 nan 8.230 nan 0.000 0.443 180 L N -0.463 120.725 121.223 -0.059 0.000 2.093 180 L HA -0.214 4.166 4.340 0.066 0.000 0.208 180 L C 2.426 179.264 176.870 -0.054 0.000 1.085 180 L CA 1.018 55.830 54.840 -0.047 0.000 0.755 180 L CB -0.262 41.786 42.059 -0.018 0.000 0.904 180 L HN 0.261 nan 8.230 nan 0.000 0.435 181 L N -0.348 120.846 121.223 -0.048 0.000 2.353 181 L HA -0.131 4.248 4.340 0.066 0.000 0.220 181 L C 2.139 178.956 176.870 -0.089 0.000 1.133 181 L CA 0.888 55.711 54.840 -0.030 0.000 0.798 181 L CB -0.092 41.957 42.059 -0.016 0.000 0.922 181 L HN 0.207 nan 8.230 nan 0.000 0.445 182 A N -1.324 121.367 122.820 -0.215 0.000 2.348 182 A HA 0.400 4.759 4.320 0.066 0.000 0.224 182 A C 1.432 178.426 177.584 -0.983 0.000 1.227 182 A CA 0.458 52.196 52.037 -0.498 0.000 0.885 182 A CB -0.019 18.771 19.000 -0.351 0.000 0.933 182 A HN 0.524 nan 8.150 nan 0.000 0.506 183 G N -1.329 107.176 108.800 -0.492 0.000 2.132 183 G HA2 -0.231 3.768 3.960 0.066 0.000 0.228 183 G HA3 -0.231 3.768 3.960 0.066 0.000 0.228 183 G C 0.074 174.879 174.900 -0.159 0.000 1.000 183 G CA 0.007 44.940 45.100 -0.278 0.000 0.693 183 G HN 0.632 nan 8.290 nan 0.000 0.515 184 C N 0.565 119.773 119.300 -0.153 0.000 2.370 184 C HA 0.698 5.197 4.460 0.066 0.000 0.354 184 C C 1.025 175.993 174.990 -0.036 0.000 1.218 184 C CA -0.277 58.691 59.018 -0.085 0.000 2.154 184 C CB 1.188 28.872 27.740 -0.094 0.000 2.391 184 C HN 0.509 nan 8.230 nan 0.000 0.540 185 T N 3.176 117.721 114.554 -0.014 0.000 2.776 185 T HA 0.190 4.579 4.350 0.066 0.000 0.292 185 T C 0.368 175.066 174.700 -0.003 0.000 0.921 185 T CA 0.349 62.450 62.100 0.001 0.000 1.038 185 T CB -0.108 68.767 68.868 0.012 0.000 0.910 185 T HN 0.749 nan 8.240 nan 0.000 0.536 186 T N 3.835 118.386 114.554 -0.004 0.000 2.889 186 T HA 0.444 4.833 4.350 0.066 0.000 0.291 186 T C 0.365 175.065 174.700 0.001 0.000 0.995 186 T CA -0.456 61.640 62.100 -0.006 0.000 1.092 186 T CB 0.844 69.706 68.868 -0.010 0.000 0.954 186 T HN 0.438 nan 8.240 nan 0.000 0.506 187 T N 2.413 116.963 114.554 -0.006 0.000 2.937 187 T HA 0.466 4.855 4.350 0.066 0.000 0.297 187 T C -0.676 173.996 174.700 -0.047 0.000 0.991 187 T CA -0.529 61.557 62.100 -0.023 0.000 0.990 187 T CB 1.254 70.116 68.868 -0.010 0.000 0.991 187 T HN 0.334 nan 8.240 nan 0.000 0.440 188 V N 4.347 124.226 119.914 -0.058 0.000 2.357 188 V HA 0.596 4.755 4.120 0.066 0.000 0.284 188 V C 0.687 176.701 176.094 -0.134 0.000 1.018 188 V CA -0.708 61.562 62.300 -0.049 0.000 0.841 188 V CB 1.490 33.322 31.823 0.014 0.000 0.991 188 V HN 1.090 nan 8.190 nan 0.000 0.437 189 T N 1.801 116.260 114.554 -0.159 0.000 2.944 189 T HA 0.871 5.260 4.350 0.066 0.000 0.284 189 T C -0.304 174.275 174.700 -0.202 0.000 1.010 189 T CA -0.342 61.579 62.100 -0.298 0.000 1.025 189 T CB 2.218 70.966 68.868 -0.201 0.000 1.079 189 T HN 0.917 nan 8.240 nan 0.000 0.516 190 H N -0.432 118.642 119.070 0.008 0.000 3.997 190 H HA 0.475 5.072 4.556 0.070 0.000 0.371 190 H C 1.332 176.628 175.328 -0.055 0.000 1.530 190 H CA -0.613 55.420 56.048 -0.024 0.000 1.082 190 H CB 0.086 29.832 29.762 -0.027 0.000 1.466 190 H HN 0.593 nan 8.280 nan 0.000 0.793 191 R N -0.169 120.389 120.500 0.098 0.000 2.127 191 R HA 0.126 4.506 4.340 0.066 0.000 0.217 191 R C 0.433 176.683 176.300 -0.083 0.000 1.074 191 R CA 1.327 57.354 56.100 -0.123 0.000 0.991 191 R CB -0.327 29.743 30.300 -0.383 0.000 0.895 191 R HN 0.274 nan 8.270 nan 0.000 0.450 192 F N 2.135 122.305 119.950 0.367 0.000 2.748 192 F HA 0.141 4.705 4.527 0.063 0.000 0.299 192 F C 0.560 176.449 175.800 0.148 0.000 1.154 192 F CA 0.150 58.292 58.000 0.238 0.000 1.446 192 F CB -0.412 38.739 39.000 0.252 0.000 1.112 192 F HN -0.162 nan 8.300 nan 0.000 0.584 193 T N 2.559 117.216 114.554 0.171 0.000 2.871 193 T HA 0.038 4.427 4.350 0.066 0.000 0.296 193 T C 0.332 175.098 174.700 0.109 0.000 0.998 193 T CA 0.104 62.226 62.100 0.037 0.000 1.162 193 T CB 0.114 68.922 68.868 -0.100 0.000 0.947 193 T HN 0.101 nan 8.240 nan 0.000 0.536 194 K N 3.401 123.872 120.400 0.119 0.000 2.159 194 K HA 0.284 4.643 4.320 0.066 0.000 0.266 194 K C 0.375 177.035 176.600 0.100 0.000 0.975 194 K CA -0.853 55.494 56.287 0.100 0.000 0.865 194 K CB 0.677 33.224 32.500 0.078 0.000 1.087 194 K HN 0.534 nan 8.250 nan 0.000 0.446 195 N N 2.360 121.089 118.700 0.049 0.000 2.681 195 N HA -0.179 4.600 4.740 0.066 0.000 0.259 195 N C 0.088 175.637 175.510 0.066 0.000 1.066 195 N CA 0.090 53.138 53.050 -0.003 0.000 0.717 195 N CB -0.683 37.761 38.487 -0.072 0.000 0.885 195 N HN 0.659 nan 8.380 nan 0.000 0.547 196 L N 1.407 122.669 121.223 0.065 0.000 2.131 196 L HA 0.009 4.389 4.340 0.066 0.000 0.210 196 L C 2.429 179.271 176.870 -0.046 0.000 1.092 196 L CA 2.317 57.229 54.840 0.120 0.000 0.759 196 L CB -0.351 41.801 42.059 0.155 0.000 0.903 196 L HN 0.520 nan 8.230 nan 0.000 0.435 197 R N -1.483 118.771 120.500 -0.410 0.000 2.105 197 R HA -0.247 4.132 4.340 0.066 0.000 0.239 197 R C 2.485 178.562 176.300 -0.372 0.000 1.135 197 R CA 1.642 57.263 56.100 -0.798 0.000 0.967 197 R CB -0.583 28.969 30.300 -1.248 0.000 0.861 197 R HN 0.663 nan 8.270 nan 0.000 0.442 198 H N -0.135 118.744 119.070 -0.318 0.000 2.293 198 H HA -0.160 4.359 4.556 -0.061 0.000 0.300 198 H C 1.674 176.857 175.328 -0.243 0.000 1.082 198 H CA 2.080 57.953 56.048 -0.292 0.000 1.308 198 H CB -0.166 29.386 29.762 -0.350 0.000 1.375 198 H HN 0.433 nan 8.280 nan 0.000 0.495 199 H N -0.239 118.772 119.070 -0.098 0.000 2.352 199 H HA -0.097 4.516 4.556 0.096 0.000 0.299 199 H C 2.641 177.900 175.328 -0.115 0.000 1.097 199 H CA 1.415 57.397 56.048 -0.110 0.000 1.311 199 H CB -0.123 29.633 29.762 -0.011 0.000 1.377 199 H HN 0.229 nan 8.280 nan 0.000 0.504 200 V N 1.204 121.145 119.914 0.044 0.000 2.515 200 V HA -0.193 3.967 4.120 0.066 0.000 0.250 200 V C 2.447 178.529 176.094 -0.020 0.000 1.058 200 V CA 1.639 63.967 62.300 0.046 0.000 1.064 200 V CB -0.460 31.445 31.823 0.136 0.000 0.675 200 V HN 0.443 nan 8.190 nan 0.000 0.461 201 E N 0.977 121.108 120.200 -0.114 0.000 2.160 201 E HA -0.274 4.115 4.350 0.066 0.000 0.195 201 E C 1.637 178.167 176.600 -0.117 0.000 0.991 201 E CA 2.020 58.339 56.400 -0.134 0.000 0.810 201 E CB -0.041 29.528 29.700 -0.218 0.000 0.742 201 E HN 0.799 nan 8.360 nan 0.000 0.466 202 N N -0.284 118.331 118.700 -0.142 0.000 2.282 202 N HA 0.163 4.942 4.740 0.066 0.000 0.185 202 N C -0.288 175.191 175.510 -0.051 0.000 1.099 202 N CA 0.313 53.300 53.050 -0.105 0.000 0.878 202 N CB 0.707 39.108 38.487 -0.143 0.000 0.993 202 N HN 0.075 nan 8.380 nan 0.000 0.481 203 A N 0.931 123.732 122.820 -0.032 0.000 2.548 203 A HA 0.010 4.369 4.320 0.066 0.000 0.247 203 A C 0.425 178.007 177.584 -0.003 0.000 1.067 203 A CA 0.156 52.189 52.037 -0.007 0.000 0.757 203 A CB 0.192 19.200 19.000 0.013 0.000 0.996 203 A HN 0.163 nan 8.150 nan 0.000 0.504 204 D N 0.824 121.222 120.400 -0.004 0.000 2.305 204 D HA 0.073 4.752 4.640 0.066 0.000 0.206 204 D C -0.042 176.257 176.300 -0.003 0.000 0.974 204 D CA 0.854 54.853 54.000 -0.001 0.000 0.871 204 D CB 0.243 41.042 40.800 -0.003 0.000 0.947 204 D HN 0.394 nan 8.370 nan 0.000 0.516 205 L N 1.157 122.376 121.223 -0.007 0.000 2.406 205 L HA 0.398 4.777 4.340 0.066 0.000 0.272 205 L C -1.604 175.266 176.870 -0.000 0.000 0.980 205 L CA -0.778 54.055 54.840 -0.012 0.000 0.831 205 L CB 1.985 44.027 42.059 -0.029 0.000 1.253 205 L HN -0.282 nan 8.230 nan 0.000 0.406 206 L N 5.932 127.159 121.223 0.008 0.000 2.334 206 L HA 0.678 5.057 4.340 0.066 0.000 0.276 206 L C -0.930 175.951 176.870 0.019 0.000 1.014 206 L CA -0.148 54.706 54.840 0.022 0.000 0.815 206 L CB 1.713 43.793 42.059 0.035 0.000 1.268 206 L HN 0.559 nan 8.230 nan 0.000 0.428 207 I N 5.322 125.908 120.570 0.028 0.000 2.560 207 I HA 0.250 4.460 4.170 0.066 0.000 0.278 207 I C -1.058 175.083 176.117 0.041 0.000 1.089 207 I CA -0.600 60.716 61.300 0.026 0.000 1.086 207 I CB 1.632 39.640 38.000 0.013 0.000 1.202 207 I HN 0.163 nan 8.210 nan 0.000 0.471 208 V N 4.359 124.303 119.914 0.051 0.000 2.432 208 V HA 0.648 4.807 4.120 0.066 0.000 0.275 208 V C 0.709 176.831 176.094 0.047 0.000 1.043 208 V CA -0.270 62.071 62.300 0.067 0.000 0.925 208 V CB 1.321 33.198 31.823 0.090 0.000 0.985 208 V HN 0.824 nan 8.190 nan 0.000 0.466 209 A N 3.814 126.655 122.820 0.035 0.000 3.415 209 A HA 0.541 4.900 4.320 0.066 0.000 0.244 209 A C 0.427 177.994 177.584 -0.028 0.000 0.988 209 A CA 0.269 52.311 52.037 0.008 0.000 0.991 209 A CB 0.745 19.752 19.000 0.011 0.000 1.240 209 A HN 1.077 nan 8.150 nan 0.000 0.541 210 V N -2.964 116.911 119.914 -0.064 0.000 3.263 210 V HA 0.519 4.678 4.120 0.066 0.000 0.248 210 V C 1.349 177.339 176.094 -0.173 0.000 1.145 210 V CA 0.856 63.050 62.300 -0.176 0.000 1.107 210 V CB -0.430 31.148 31.823 -0.409 0.000 0.797 210 V HN 1.917 nan 8.190 nan 0.000 0.467 211 G N 0.690 109.427 108.800 -0.106 0.000 2.171 211 G HA2 -0.228 3.771 3.960 0.066 0.000 0.238 211 G HA3 -0.228 3.771 3.960 0.066 0.000 0.238 211 G C -0.105 174.741 174.900 -0.090 0.000 1.039 211 G CA 0.420 45.475 45.100 -0.075 0.000 0.759 211 G HN 0.661 nan 8.290 nan 0.000 0.501 212 K N 0.991 121.330 120.400 -0.102 0.000 2.545 212 K HA 0.391 4.751 4.320 0.066 0.000 0.252 212 K C -2.603 174.019 176.600 0.038 0.000 0.948 212 K CA -2.074 54.175 56.287 -0.063 0.000 0.827 212 K CB 3.083 35.478 32.500 -0.175 0.000 1.128 212 K HN 0.047 nan 8.250 nan 0.000 0.429 213 P HA -0.097 nan 4.420 nan 0.000 0.264 213 P C 0.619 177.957 177.300 0.063 0.000 1.193 213 P CA 0.822 63.949 63.100 0.046 0.000 0.763 213 P CB 0.607 32.323 31.700 0.026 0.000 0.810 214 G N 3.218 112.048 108.800 0.049 0.000 2.269 214 G HA2 -0.354 3.645 3.960 0.066 0.000 0.277 214 G HA3 -0.354 3.645 3.960 0.066 0.000 0.277 214 G C 0.509 175.403 174.900 -0.010 0.000 1.008 214 G CA 0.331 45.436 45.100 0.008 0.000 0.774 214 G HN 0.513 nan 8.290 nan 0.000 0.511 215 F N 0.150 120.039 119.950 -0.101 0.000 2.161 215 F HA 0.127 4.695 4.527 0.068 0.000 0.300 215 F C 1.284 176.942 175.800 -0.236 0.000 1.089 215 F CA 0.893 58.819 58.000 -0.123 0.000 1.282 215 F CB 0.205 39.167 39.000 -0.063 0.000 1.010 215 F HN 0.151 nan 8.300 nan 0.000 0.485 216 I N 2.415 122.833 120.570 -0.254 0.000 2.328 216 I HA 0.262 4.471 4.170 0.066 0.000 0.287 216 I C -2.435 173.400 176.117 -0.469 0.000 1.012 216 I CA -2.452 58.573 61.300 -0.459 0.000 1.195 216 I CB 0.727 38.660 38.000 -0.111 0.000 1.350 216 I HN -0.157 nan 8.210 nan 0.000 0.464 217 P HA 0.129 nan 4.420 nan 0.000 0.271 217 P C 1.196 178.291 177.300 -0.342 0.000 1.216 217 P CA -0.059 62.701 63.100 -0.566 0.000 0.771 217 P CB 0.883 32.115 31.700 -0.780 0.000 0.864 218 G N 2.171 110.866 108.800 -0.176 0.000 2.527 218 G HA2 -0.266 3.733 3.960 0.066 0.000 0.219 218 G HA3 -0.266 3.733 3.960 0.066 0.000 0.219 218 G C 1.196 176.079 174.900 -0.028 0.000 1.117 218 G CA 0.597 45.644 45.100 -0.089 0.000 0.759 218 G HN 0.506 nan 8.290 nan 0.000 0.556 219 D N -0.521 119.863 120.400 -0.026 0.000 2.117 219 D HA -0.125 4.554 4.640 0.066 0.000 0.197 219 D C 1.924 178.380 176.300 0.261 0.000 0.987 219 D CA 0.907 54.966 54.000 0.098 0.000 0.829 219 D CB -0.100 40.768 40.800 0.115 0.000 0.961 219 D HN 0.338 nan 8.370 nan 0.000 0.460 220 W N 0.430 121.703 121.300 -0.044 0.000 2.425 220 W HA 0.141 4.856 4.660 0.093 0.000 0.277 220 W C 0.378 176.873 176.519 -0.040 0.000 1.231 220 W CA -0.357 56.962 57.345 -0.043 0.000 1.248 220 W CB -1.166 28.263 29.460 -0.052 0.000 1.117 220 W HN -0.029 nan 8.180 nan 0.000 0.568 221 I N 2.013 122.694 120.570 0.184 0.000 2.752 221 I HA -0.140 4.069 4.170 0.066 0.000 0.289 221 I C 1.061 177.209 176.117 0.052 0.000 1.197 221 I CA -0.110 61.243 61.300 0.089 0.000 1.432 221 I CB 0.007 38.028 38.000 0.034 0.000 1.359 221 I HN -0.239 nan 8.210 nan 0.000 0.571 222 K N 6.767 127.185 120.400 0.031 0.000 2.379 222 K HA 0.033 4.392 4.320 0.066 0.000 0.284 222 K C 0.016 176.620 176.600 0.008 0.000 1.044 222 K CA -0.372 55.921 56.287 0.010 0.000 0.974 222 K CB 0.364 32.862 32.500 -0.003 0.000 0.962 222 K HN 0.594 nan 8.250 nan 0.000 0.474 223 E N 2.795 122.997 120.200 0.004 0.000 2.614 223 E HA -0.034 4.355 4.350 0.066 0.000 0.245 223 E C 0.661 177.264 176.600 0.006 0.000 1.039 223 E CA 1.541 57.942 56.400 0.002 0.000 0.948 223 E CB -0.242 29.457 29.700 -0.000 0.000 0.937 223 E HN 0.850 nan 8.360 nan 0.000 0.498 224 G N 2.546 111.352 108.800 0.010 0.000 2.218 224 G HA2 -0.236 3.763 3.960 0.066 0.000 0.216 224 G HA3 -0.236 3.763 3.960 0.066 0.000 0.216 224 G C 0.434 175.359 174.900 0.040 0.000 0.994 224 G CA -0.162 44.954 45.100 0.027 0.000 0.637 224 G HN 0.905 nan 8.290 nan 0.000 0.505 225 A N 0.042 122.878 122.820 0.026 0.000 2.429 225 A HA 0.609 4.968 4.320 0.066 0.000 0.242 225 A C 0.471 178.078 177.584 0.040 0.000 1.088 225 A CA 0.596 52.648 52.037 0.025 0.000 0.784 225 A CB 0.159 19.169 19.000 0.016 0.000 1.038 225 A HN 0.856 nan 8.150 nan 0.000 0.501 226 I N 1.393 121.980 120.570 0.028 0.000 2.354 226 I HA 0.240 4.450 4.170 0.066 0.000 0.286 226 I C -0.761 175.363 176.117 0.012 0.000 1.007 226 I CA -0.496 60.822 61.300 0.030 0.000 1.167 226 I CB 1.437 39.425 38.000 -0.020 0.000 1.320 226 I HN 0.240 nan 8.210 nan 0.000 0.458 227 V N 7.263 127.184 119.914 0.012 0.000 2.407 227 V HA 0.354 4.513 4.120 0.066 0.000 0.278 227 V C 0.228 176.328 176.094 0.010 0.000 1.037 227 V CA -0.419 61.884 62.300 0.005 0.000 0.900 227 V CB 1.688 33.504 31.823 -0.013 0.000 0.983 227 V HN 0.432 nan 8.190 nan 0.000 0.459 228 I N 3.916 124.495 120.570 0.014 0.000 2.405 228 I HA 0.335 4.545 4.170 0.066 0.000 0.280 228 I C -0.325 175.811 176.117 0.032 0.000 1.027 228 I CA -0.221 61.089 61.300 0.016 0.000 1.161 228 I CB 1.386 39.389 38.000 0.004 0.000 1.300 228 I HN 0.578 nan 8.210 nan 0.000 0.463 229 D N 5.939 126.366 120.400 0.045 0.000 2.359 229 D HA 0.222 4.902 4.640 0.066 0.000 0.230 229 D C 0.806 177.134 176.300 0.046 0.000 1.118 229 D CA -0.165 53.868 54.000 0.055 0.000 0.844 229 D CB 1.997 42.844 40.800 0.078 0.000 1.059 229 D HN 0.237 nan 8.370 nan 0.000 0.493 230 V N 2.917 122.854 119.914 0.038 0.000 3.354 230 V HA 0.186 4.346 4.120 0.066 0.000 0.258 230 V C 1.536 177.648 176.094 0.029 0.000 1.159 230 V CA 0.411 62.729 62.300 0.030 0.000 1.125 230 V CB -0.111 31.726 31.823 0.024 0.000 0.774 230 V HN 0.595 nan 8.190 nan 0.000 0.464 231 G N 0.687 109.506 108.800 0.032 0.000 2.441 231 G HA2 0.485 4.485 3.960 0.066 0.000 0.243 231 G HA3 0.485 4.485 3.960 0.066 0.000 0.243 231 G C -0.516 174.403 174.900 0.031 0.000 1.281 231 G CA -0.080 45.035 45.100 0.027 0.000 0.854 231 G HN 0.343 nan 8.290 nan 0.000 0.560 232 I N 1.782 122.369 120.570 0.028 0.000 2.583 232 I HA 0.146 4.356 4.170 0.066 0.000 0.276 232 I C -0.951 175.181 176.117 0.026 0.000 1.089 232 I CA -0.648 60.670 61.300 0.031 0.000 1.103 232 I CB 1.414 39.439 38.000 0.042 0.000 1.209 232 I HN 0.374 nan 8.210 nan 0.000 0.484 233 N N 5.565 124.276 118.700 0.019 0.000 2.469 233 N HA 0.387 5.166 4.740 0.066 0.000 0.253 233 N C -0.585 174.930 175.510 0.008 0.000 0.970 233 N CA -0.793 52.265 53.050 0.013 0.000 0.940 233 N CB 1.194 39.688 38.487 0.011 0.000 1.128 233 N HN 0.348 nan 8.380 nan 0.000 0.503 234 R N 2.729 123.233 120.500 0.007 0.000 2.308 234 R HA 0.249 4.628 4.340 0.066 0.000 0.325 234 R C -0.152 176.148 176.300 -0.001 0.000 1.161 234 R CA -0.469 55.631 56.100 0.001 0.000 1.022 234 R CB 0.338 30.637 30.300 -0.002 0.000 1.091 234 R HN 0.386 nan 8.270 nan 0.000 0.497 235 L N 1.798 123.019 121.223 -0.002 0.000 2.482 235 L HA -0.042 4.337 4.340 0.066 0.000 0.273 235 L C 1.776 178.644 176.870 -0.004 0.000 1.228 235 L CA 0.008 54.847 54.840 -0.002 0.000 0.827 235 L CB 0.442 42.500 42.059 -0.002 0.000 1.099 235 L HN 0.482 nan 8.230 nan 0.000 0.494 236 E N 1.557 121.755 120.200 -0.004 0.000 2.472 236 E HA -0.134 4.255 4.350 0.066 0.000 0.200 236 E C 1.118 177.714 176.600 -0.006 0.000 1.046 236 E CA 0.459 56.856 56.400 -0.005 0.000 0.871 236 E CB -0.064 29.634 29.700 -0.004 0.000 0.806 236 E HN 0.634 nan 8.360 nan 0.000 0.533 237 N N -0.819 117.877 118.700 -0.006 0.000 2.322 237 N HA -0.016 4.764 4.740 0.066 0.000 0.194 237 N C 1.232 176.737 175.510 -0.009 0.000 1.126 237 N CA 0.871 53.917 53.050 -0.007 0.000 0.845 237 N CB 0.761 39.244 38.487 -0.006 0.000 0.976 237 N HN 0.110 nan 8.380 nan 0.000 0.475 238 G N 0.529 109.323 108.800 -0.010 0.000 2.268 238 G HA2 -0.286 3.713 3.960 0.066 0.000 0.240 238 G HA3 -0.286 3.713 3.960 0.066 0.000 0.240 238 G C -0.074 174.817 174.900 -0.014 0.000 1.010 238 G CA -0.002 45.091 45.100 -0.012 0.000 0.618 238 G HN 0.428 nan 8.290 nan 0.000 0.516 239 K N 0.429 120.821 120.400 -0.014 0.000 2.237 239 K HA 0.520 4.879 4.320 0.066 0.000 0.270 239 K C -0.141 176.450 176.600 -0.015 0.000 1.015 239 K CA -0.240 56.037 56.287 -0.017 0.000 0.949 239 K CB 1.985 34.474 32.500 -0.017 0.000 0.976 239 K HN 0.046 nan 8.250 nan 0.000 0.472 240 V N 4.132 124.034 119.914 -0.020 0.000 2.357 240 V HA 0.267 4.426 4.120 0.066 0.000 0.284 240 V C -0.172 175.910 176.094 -0.019 0.000 1.018 240 V CA -0.665 61.626 62.300 -0.015 0.000 0.841 240 V CB 1.232 33.045 31.823 -0.016 0.000 0.991 240 V HN 0.596 nan 8.190 nan 0.000 0.437 241 V N 2.535 122.446 119.914 -0.005 0.000 3.102 241 V HA 1.058 5.217 4.120 0.066 0.000 0.312 241 V C 0.336 176.443 176.094 0.022 0.000 1.135 241 V CA -0.332 61.970 62.300 0.004 0.000 1.022 241 V CB 1.737 33.567 31.823 0.012 0.000 1.056 241 V HN 0.795 nan 8.190 nan 0.000 0.436 242 G N -0.184 108.642 108.800 0.043 0.000 2.557 242 G HA2 0.439 4.438 3.960 0.066 0.000 0.302 242 G HA3 0.439 4.438 3.960 0.066 0.000 0.302 242 G C -0.117 174.818 174.900 0.058 0.000 1.311 242 G CA -0.129 45.004 45.100 0.055 0.000 1.030 242 G HN 0.760 nan 8.290 nan 0.000 0.509 243 D N -1.184 119.253 120.400 0.063 0.000 2.371 243 D HA 0.026 4.706 4.640 0.066 0.000 0.221 243 D C 0.856 177.208 176.300 0.087 0.000 0.986 243 D CA 0.555 54.605 54.000 0.083 0.000 0.899 243 D CB 0.381 41.233 40.800 0.087 0.000 0.902 243 D HN -0.003 nan 8.370 nan 0.000 0.530 244 V N 0.575 120.528 119.914 0.065 0.000 2.815 244 V HA 0.205 4.364 4.120 0.066 0.000 0.314 244 V C 0.300 176.417 176.094 0.039 0.000 1.064 244 V CA -0.950 61.369 62.300 0.031 0.000 0.952 244 V CB 2.778 34.619 31.823 0.031 0.000 1.020 244 V HN -0.294 nan 8.190 nan 0.000 0.439 245 V N 4.506 124.414 119.914 -0.010 0.000 2.326 245 V HA 0.052 4.212 4.120 0.066 0.000 0.249 245 V C 1.074 177.194 176.094 0.042 0.000 1.114 245 V CA 0.229 62.535 62.300 0.011 0.000 1.028 245 V CB -0.791 31.002 31.823 -0.049 0.000 1.170 245 V HN 0.862 nan 8.190 nan 0.000 0.494 246 F N 2.917 122.852 119.950 -0.025 0.000 2.063 246 F HA -0.261 4.307 4.527 0.068 0.000 0.298 246 F C 2.272 178.061 175.800 -0.018 0.000 1.105 246 F CA 2.580 60.569 58.000 -0.018 0.000 1.215 246 F CB 0.111 39.103 39.000 -0.013 0.000 0.972 246 F HN 0.621 nan 8.300 nan 0.000 0.483 247 E N 0.151 120.473 120.200 0.204 0.000 2.035 247 E HA -0.298 4.091 4.350 0.066 0.000 0.204 247 E C 1.957 178.539 176.600 -0.029 0.000 1.025 247 E CA 2.119 58.584 56.400 0.108 0.000 0.835 247 E CB -0.353 29.400 29.700 0.089 0.000 0.764 247 E HN 0.467 nan 8.360 nan 0.000 0.457 248 D N 0.116 120.493 120.400 -0.038 0.000 2.084 248 D HA -0.146 4.533 4.640 0.066 0.000 0.194 248 D C 1.909 178.150 176.300 -0.099 0.000 0.990 248 D CA 1.395 55.361 54.000 -0.058 0.000 0.826 248 D CB -0.568 40.203 40.800 -0.048 0.000 0.971 248 D HN 0.319 nan 8.370 nan 0.000 0.453 249 A N 1.324 124.064 122.820 -0.135 0.000 1.978 249 A HA -0.103 4.256 4.320 0.066 0.000 0.220 249 A C 2.338 179.777 177.584 -0.242 0.000 1.170 249 A CA 2.308 54.247 52.037 -0.164 0.000 0.636 249 A CB -0.688 18.212 19.000 -0.166 0.000 0.810 249 A HN 0.257 nan 8.150 nan 0.000 0.448 250 A N -0.249 122.341 122.820 -0.384 0.000 1.972 250 A HA -0.153 4.206 4.320 0.066 0.000 0.219 250 A C 2.091 179.552 177.584 -0.205 0.000 1.169 250 A CA 1.794 53.577 52.037 -0.424 0.000 0.635 250 A CB -0.367 18.282 19.000 -0.585 0.000 0.810 250 A HN 0.583 nan 8.150 nan 0.000 0.446 251 K N -0.625 119.692 120.400 -0.139 0.000 2.025 251 K HA -0.087 4.272 4.320 0.066 0.000 0.207 251 K C 2.332 178.893 176.600 -0.066 0.000 1.049 251 K CA 1.262 57.501 56.287 -0.079 0.000 0.933 251 K CB -0.171 32.298 32.500 -0.052 0.000 0.714 251 K HN 0.328 nan 8.250 nan 0.000 0.438 252 R N 1.038 121.499 120.500 -0.065 0.000 2.055 252 R HA 0.062 4.441 4.340 0.066 0.000 0.228 252 R C 1.405 177.681 176.300 -0.041 0.000 1.143 252 R CA 0.805 56.880 56.100 -0.042 0.000 0.945 252 R CB -0.800 29.483 30.300 -0.028 0.000 0.841 252 R HN 0.139 nan 8.270 nan 0.000 0.429 253 A N 1.059 123.843 122.820 -0.060 0.000 2.504 253 A HA 0.028 4.387 4.320 0.066 0.000 0.242 253 A C 1.362 178.925 177.584 -0.035 0.000 1.100 253 A CA 0.770 52.781 52.037 -0.043 0.000 0.786 253 A CB 0.194 19.152 19.000 -0.069 0.000 1.050 253 A HN 0.488 nan 8.150 nan 0.000 0.512 254 S N -1.759 113.951 115.700 0.017 0.000 2.527 254 S HA 0.348 4.857 4.470 0.066 0.000 0.227 254 S C -0.059 174.509 174.600 -0.054 0.000 1.059 254 S CA 0.188 58.403 58.200 0.024 0.000 0.919 254 S CB -0.024 63.268 63.200 0.154 0.000 0.805 254 S HN 0.632 nan 8.310 nan 0.000 0.500 255 Y N 0.050 120.317 120.300 -0.055 0.000 2.534 255 Y HA 0.760 5.349 4.550 0.064 0.000 0.345 255 Y C -0.834 175.008 175.900 -0.097 0.000 1.031 255 Y CA -1.139 56.914 58.100 -0.078 0.000 1.022 255 Y CB 1.990 40.397 38.460 -0.088 0.000 1.292 255 Y HN 0.258 nan 8.280 nan 0.000 0.459 256 I N 1.576 122.170 120.570 0.039 0.000 2.842 256 I HA 0.418 4.627 4.170 0.066 0.000 0.297 256 I C -1.120 175.026 176.117 0.048 0.000 1.380 256 I CA -0.544 60.757 61.300 0.002 0.000 1.018 256 I CB 2.190 40.120 38.000 -0.117 0.000 1.311 256 I HN 0.709 nan 8.210 nan 0.000 0.439 257 T N 4.559 119.154 114.554 0.068 0.000 2.806 257 T HA 0.619 5.008 4.350 0.066 0.000 0.290 257 T C -2.545 172.269 174.700 0.190 0.000 0.966 257 T CA -1.510 60.642 62.100 0.086 0.000 1.060 257 T CB 1.151 70.046 68.868 0.046 0.000 0.927 257 T HN 0.355 nan 8.240 nan 0.000 0.485 258 P HA 0.453 nan 4.420 nan 0.000 0.276 258 P C -1.082 176.233 177.300 0.025 0.000 1.244 258 P CA -0.666 62.494 63.100 0.101 0.000 0.801 258 P CB 1.150 32.849 31.700 -0.002 0.000 1.006 259 V N 3.048 122.934 119.914 -0.047 0.000 2.482 259 V HA 0.307 4.466 4.120 0.066 0.000 0.295 259 V C -1.547 174.505 176.094 -0.069 0.000 1.026 259 V CA -1.310 60.974 62.300 -0.027 0.000 0.856 259 V CB 1.363 33.194 31.823 0.013 0.000 1.001 259 V HN 0.667 nan 8.190 nan 0.000 0.424 260 P HA 0.488 nan 4.420 nan 0.000 0.302 260 P C 0.620 177.910 177.300 -0.015 0.000 1.307 260 P CA 0.340 63.430 63.100 -0.016 0.000 0.754 260 P CB 0.981 32.676 31.700 -0.007 0.000 1.298 261 G N -2.299 106.503 108.800 0.004 0.000 2.132 261 G HA2 -0.087 3.912 3.960 0.066 0.000 0.228 261 G HA3 -0.087 3.912 3.960 0.066 0.000 0.228 261 G C 0.517 175.432 174.900 0.024 0.000 1.000 261 G CA 0.335 45.442 45.100 0.012 0.000 0.693 261 G HN 0.882 nan 8.290 nan 0.000 0.515 262 G N -0.989 107.827 108.800 0.028 0.000 2.487 262 G HA2 0.420 4.419 3.960 0.066 0.000 0.212 262 G HA3 0.420 4.419 3.960 0.066 0.000 0.212 262 G C 1.343 176.262 174.900 0.031 0.000 1.988 262 G CA 0.953 46.073 45.100 0.034 0.000 0.724 262 G HN 0.695 nan 8.290 nan 0.000 0.755 263 V N 1.876 121.808 119.914 0.030 0.000 2.488 263 V HA 0.057 4.217 4.120 0.066 0.000 0.246 263 V C 3.126 179.236 176.094 0.026 0.000 1.046 263 V CA 1.989 64.305 62.300 0.026 0.000 1.053 263 V CB -0.851 30.987 31.823 0.024 0.000 0.679 263 V HN 0.519 nan 8.190 nan 0.000 0.458 264 G N 1.906 110.724 108.800 0.030 0.000 2.599 264 G HA2 -0.258 3.741 3.960 0.066 0.000 0.219 264 G HA3 -0.258 3.741 3.960 0.066 0.000 0.219 264 G C 0.176 175.095 174.900 0.031 0.000 1.193 264 G CA 1.414 46.533 45.100 0.033 0.000 0.778 264 G HN 0.572 nan 8.290 nan 0.000 0.589 265 P HA -0.015 nan 4.420 nan 0.000 0.228 265 P C 1.682 178.996 177.300 0.024 0.000 1.151 265 P CA 0.857 63.974 63.100 0.027 0.000 0.770 265 P CB 0.019 31.735 31.700 0.027 0.000 0.786 266 M N -0.874 118.741 119.600 0.025 0.000 2.388 266 M HA 0.006 4.525 4.480 0.066 0.000 0.265 266 M C 1.791 178.100 176.300 0.014 0.000 1.088 266 M CA 1.252 56.566 55.300 0.023 0.000 1.134 266 M CB -1.760 30.857 32.600 0.028 0.000 1.384 266 M HN -0.084 nan 8.290 nan 0.000 0.447 267 T N 0.540 115.100 114.554 0.009 0.000 2.821 267 T HA -0.050 4.339 4.350 0.066 0.000 0.267 267 T C 1.987 176.682 174.700 -0.007 0.000 1.046 267 T CA 1.181 63.278 62.100 -0.004 0.000 1.139 267 T CB -0.120 68.740 68.868 -0.013 0.000 0.871 267 T HN 0.156 nan 8.240 nan 0.000 0.454 268 V N 1.333 121.248 119.914 0.002 0.000 2.649 268 V HA 0.041 4.200 4.120 0.066 0.000 0.248 268 V C 2.818 178.914 176.094 0.003 0.000 1.054 268 V CA 1.171 63.473 62.300 0.003 0.000 1.073 268 V CB -1.034 30.796 31.823 0.012 0.000 0.699 268 V HN 0.480 nan 8.190 nan 0.000 0.463 269 A N 0.221 123.044 122.820 0.005 0.000 1.898 269 A HA -0.195 4.164 4.320 0.066 0.000 0.216 269 A C 2.396 179.990 177.584 0.017 0.000 1.181 269 A CA 2.426 54.466 52.037 0.005 0.000 0.620 269 A CB -0.913 18.094 19.000 0.011 0.000 0.819 269 A HN 0.471 nan 8.150 nan 0.000 0.442 270 T N 0.104 114.667 114.554 0.016 0.000 2.788 270 T HA -0.119 4.270 4.350 0.066 0.000 0.268 270 T C 1.830 176.544 174.700 0.024 0.000 1.044 270 T CA 1.454 63.565 62.100 0.019 0.000 1.139 270 T CB -0.344 68.529 68.868 0.008 0.000 0.867 270 T HN 0.364 nan 8.240 nan 0.000 0.454 271 L N 0.911 122.144 121.223 0.017 0.000 2.046 271 L HA -0.038 4.341 4.340 0.066 0.000 0.208 271 L C 2.017 178.942 176.870 0.090 0.000 1.077 271 L CA 1.476 56.332 54.840 0.027 0.000 0.747 271 L CB -0.516 41.549 42.059 0.010 0.000 0.896 271 L HN 0.107 nan 8.230 nan 0.000 0.432 272 I N 0.036 120.664 120.570 0.096 0.000 2.142 272 I HA -0.289 3.920 4.170 0.066 0.000 0.240 272 I C 2.561 178.824 176.117 0.244 0.000 1.078 272 I CA 1.510 62.919 61.300 0.182 0.000 1.343 272 I CB -1.333 36.668 38.000 0.001 0.000 1.046 272 I HN 0.481 nan 8.210 nan 0.000 0.405 273 E N 0.791 121.066 120.200 0.126 0.000 2.070 273 E HA -0.264 4.125 4.350 0.066 0.000 0.197 273 E C 1.868 178.513 176.600 0.075 0.000 1.004 273 E CA 1.555 58.014 56.400 0.097 0.000 0.805 273 E CB 0.060 29.792 29.700 0.053 0.000 0.744 273 E HN 0.417 nan 8.360 nan 0.000 0.451 274 N N -0.390 118.347 118.700 0.062 0.000 2.244 274 N HA -0.093 4.686 4.740 0.066 0.000 0.183 274 N C 1.643 177.170 175.510 0.027 0.000 1.016 274 N CA 1.425 54.498 53.050 0.037 0.000 0.866 274 N CB -0.451 38.059 38.487 0.038 0.000 0.980 274 N HN 0.131 nan 8.380 nan 0.000 0.430 275 T N 1.173 115.761 114.554 0.057 0.000 2.777 275 T HA -0.061 4.328 4.350 0.066 0.000 0.266 275 T C 1.905 176.517 174.700 -0.146 0.000 1.040 275 T CA 0.459 62.542 62.100 -0.028 0.000 1.141 275 T CB -0.284 68.598 68.868 0.025 0.000 0.868 275 T HN 0.077 nan 8.240 nan 0.000 0.444 276 L N 1.411 122.596 121.223 -0.064 0.000 1.994 276 L HA -0.076 4.304 4.340 0.066 0.000 0.208 276 L C 2.620 179.429 176.870 -0.103 0.000 1.071 276 L CA 1.886 56.676 54.840 -0.083 0.000 0.745 276 L CB -0.890 41.215 42.059 0.078 0.000 0.892 276 L HN 0.246 nan 8.230 nan 0.000 0.431 277 Q N -0.782 118.964 119.800 -0.090 0.000 2.152 277 Q HA -0.248 4.131 4.340 0.066 0.000 0.206 277 Q C 2.014 177.810 176.000 -0.341 0.000 0.985 277 Q CA 2.015 57.711 55.803 -0.179 0.000 0.863 277 Q CB -0.223 28.434 28.738 -0.135 0.000 0.904 277 Q HN 0.652 nan 8.270 nan 0.000 0.422 278 A N -0.046 122.645 122.820 -0.214 0.000 1.969 278 A HA -0.161 4.198 4.320 0.066 0.000 0.218 278 A C 2.300 179.874 177.584 -0.017 0.000 1.169 278 A CA 1.236 53.188 52.037 -0.142 0.000 0.635 278 A CB -1.073 18.029 19.000 0.171 0.000 0.810 278 A HN 0.677 nan 8.150 nan 0.000 0.445 279 C N -1.437 117.837 119.300 -0.043 0.000 2.543 279 C HA 0.016 4.515 4.460 0.066 0.000 0.281 279 C C 2.597 177.548 174.990 -0.065 0.000 1.276 279 C CA 1.235 60.244 59.018 -0.015 0.000 1.700 279 C CB -1.171 26.504 27.740 -0.110 0.000 2.093 279 C HN 0.373 nan 8.230 nan 0.000 0.488 280 V N 0.945 120.791 119.914 -0.114 0.000 2.469 280 V HA -0.179 3.981 4.120 0.066 0.000 0.251 280 V C 2.343 178.357 176.094 -0.133 0.000 1.064 280 V CA 2.501 64.738 62.300 -0.104 0.000 1.066 280 V CB -0.686 31.081 31.823 -0.094 0.000 0.667 280 V HN 0.647 nan 8.190 nan 0.000 0.461 281 E N -2.018 118.027 120.200 -0.258 0.000 2.290 281 E HA 0.005 4.394 4.350 0.066 0.000 0.199 281 E C 1.944 178.462 176.600 -0.137 0.000 0.912 281 E CA 0.541 56.777 56.400 -0.273 0.000 0.924 281 E CB 0.125 29.537 29.700 -0.479 0.000 0.901 281 E HN 0.640 nan 8.360 nan 0.000 0.487 282 Y N -0.667 119.533 120.300 -0.167 0.000 2.500 282 Y HA 0.149 4.738 4.550 0.065 0.000 0.284 282 Y C 1.755 177.388 175.900 -0.445 0.000 1.118 282 Y CA 0.576 58.469 58.100 -0.344 0.000 1.241 282 Y CB -0.434 37.707 38.460 -0.532 0.000 1.171 282 Y HN 0.090 nan 8.280 nan 0.000 0.540 283 H N -1.617 117.499 119.070 0.077 0.000 2.476 283 H HA 0.147 4.742 4.556 0.065 0.000 0.292 283 H C -0.024 175.298 175.328 -0.010 0.000 1.019 283 H CA 1.080 57.137 56.048 0.014 0.000 1.330 283 H CB 0.678 30.433 29.762 -0.012 0.000 1.451 283 H HN 0.018 nan 8.280 nan 0.000 0.535 284 D N 0.664 121.108 120.400 0.073 0.000 2.714 284 D HA 0.139 4.819 4.640 0.066 0.000 0.264 284 D C -2.856 173.445 176.300 0.001 0.000 1.231 284 D CA -1.903 52.114 54.000 0.029 0.000 0.802 284 D CB 0.861 41.674 40.800 0.021 0.000 1.319 284 D HN 0.033 nan 8.370 nan 0.000 0.528 285 P HA 0.257 nan 4.420 nan 0.000 0.282 285 P C -0.675 176.620 177.300 -0.008 0.000 1.249 285 P CA -0.546 62.544 63.100 -0.016 0.000 0.806 285 P CB 1.238 32.929 31.700 -0.014 0.000 0.984 286 Q N 2.055 121.849 119.800 -0.011 0.000 2.569 286 Q HA 0.254 4.633 4.340 0.066 0.000 0.226 286 Q C -0.340 175.657 176.000 -0.005 0.000 1.136 286 Q CA -0.125 55.674 55.803 -0.006 0.000 0.947 286 Q CB 0.085 28.819 28.738 -0.007 0.000 1.218 286 Q HN 0.392 nan 8.270 nan 0.000 0.547 287 D N 1.501 121.900 120.400 -0.002 0.000 2.368 287 D HA 0.052 4.731 4.640 0.066 0.000 0.240 287 D C 0.577 176.877 176.300 0.001 0.000 1.169 287 D CA 0.119 54.120 54.000 0.000 0.000 0.906 287 D CB 1.202 42.003 40.800 0.002 0.000 1.187 287 D HN 0.281 nan 8.370 nan 0.000 0.435 288 E N 0.000 120.201 120.200 0.001 0.000 2.725 288 E HA 0.000 4.389 4.350 0.066 0.000 0.291 288 E CA 0.000 56.401 56.400 0.002 0.000 0.976 288 E CB 0.000 29.701 29.700 0.002 0.000 0.812 288 E HN 0.000 nan 8.360 nan 0.000 0.440