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 2vig_1_E DATA FIRST_RESID 34 DATA SEQUENCE LPETHQMLLQ TCRDFAEKEL FPIAAQVDKE HLFPAAQVKK MGGLGLLAMD DATA SEQUENCE VPEELGGAGL DYLAYAIAME EISRGCASTG VIMSVNNSLY LGPILKFGSK DATA SEQUENCE EQKQAWVTPF TSGDKIGCFA LSEPGNGSDA GAASTTARAE GDSWVLNGTK DATA SEQUENCE AWITNAWEAS AAVVFASTDR ALQNKSISAF LVPMPTPGLT LGKKEDKLGI DATA SEQUENCE RGSSTANLIF EDCRIPKDSI LGEPGMGFKI AMQTLDMGRI GIASQALGIA DATA SEQUENCE QTALDCAVNY AENRMAFGAP LTKLQVIQFK LADMALALES ARLLTWRAAM DATA SEQUENCE LKDNKKPFIK EAAMAKLAAS EAATAISHQA IQILGGMGYV TEMPAERHYR DATA SEQUENCE DARITEIYEG TSEIQRLVIA GHLLRSYRSA 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.834 176.870 -0.060 0.000 1.165 34 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 34 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 35 P HA 0.240 nan 4.420 nan 0.000 0.269 35 P C 0.698 178.022 177.300 0.039 0.000 1.217 35 P CA 0.244 63.329 63.100 -0.025 0.000 0.783 35 P CB 0.612 32.296 31.700 -0.026 0.000 0.898 36 E N 0.224 120.445 120.200 0.035 0.000 2.077 36 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 36 E C 1.774 178.396 176.600 0.038 0.000 0.989 36 E CA 2.131 58.550 56.400 0.031 0.000 0.800 36 E CB -1.818 27.894 29.700 0.019 0.000 0.746 36 E HN 0.766 nan 8.360 nan 0.000 0.452 37 T N -1.972 112.612 114.554 0.051 0.000 2.833 37 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 37 T C 1.910 176.582 174.700 -0.047 0.000 1.054 37 T CA 1.658 63.759 62.100 0.003 0.000 1.135 37 T CB -0.467 68.395 68.868 -0.011 0.000 0.869 37 T HN 0.634 nan 8.240 nan 0.000 0.466 38 H N 1.005 120.039 119.070 -0.061 0.000 2.436 38 H HA 0.243 4.799 4.556 -0.000 0.000 0.294 38 H C 3.050 178.341 175.328 -0.061 0.000 1.048 38 H CA 1.542 57.540 56.048 -0.084 0.000 1.353 38 H CB -0.625 29.051 29.762 -0.144 0.000 1.414 38 H HN 0.625 nan 8.280 nan 0.000 0.536 39 Q N 0.465 120.308 119.800 0.071 0.000 2.050 39 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 39 Q C 2.670 178.686 176.000 0.026 0.000 0.980 39 Q CA 2.444 58.274 55.803 0.044 0.000 0.840 39 Q CB -1.381 27.380 28.738 0.038 0.000 0.898 39 Q HN 0.629 nan 8.270 nan 0.000 0.424 40 M N 0.106 119.712 119.600 0.010 0.000 2.117 40 M HA 0.255 4.735 4.480 -0.000 0.000 0.262 40 M C 2.552 178.845 176.300 -0.012 0.000 1.065 40 M CA 2.158 57.457 55.300 -0.001 0.000 1.114 40 M CB -1.181 31.414 32.600 -0.009 0.000 1.361 40 M HN 0.658 nan 8.290 nan 0.000 0.408 41 L N 0.145 121.344 121.223 -0.041 0.000 2.042 41 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 41 L C 2.421 179.281 176.870 -0.016 0.000 1.076 41 L CA 2.218 57.025 54.840 -0.056 0.000 0.749 41 L CB -0.688 41.291 42.059 -0.133 0.000 0.893 41 L HN 0.581 nan 8.230 nan 0.000 0.432 42 L N -0.986 120.241 121.223 0.006 0.000 2.042 42 L HA -0.268 4.071 4.340 -0.000 0.000 0.210 42 L C 2.609 179.507 176.870 0.047 0.000 1.076 42 L CA 1.724 56.587 54.840 0.039 0.000 0.749 42 L CB -0.282 41.815 42.059 0.064 0.000 0.893 42 L HN 0.433 nan 8.230 nan 0.000 0.432 43 Q N -0.714 119.109 119.800 0.038 0.000 2.079 43 Q HA -0.170 4.169 4.340 -0.000 0.000 0.200 43 Q C 2.011 178.040 176.000 0.049 0.000 0.974 43 Q CA 2.440 58.268 55.803 0.041 0.000 0.840 43 Q CB -0.385 28.371 28.738 0.030 0.000 0.898 43 Q HN 0.461 nan 8.270 nan 0.000 0.430 44 T N -0.590 113.989 114.554 0.041 0.000 2.684 44 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 44 T C 1.876 176.633 174.700 0.095 0.000 1.036 44 T CA 1.516 63.648 62.100 0.054 0.000 1.148 44 T CB -0.602 68.278 68.868 0.021 0.000 0.863 44 T HN 0.401 nan 8.240 nan 0.000 0.436 45 C N 0.707 120.051 119.300 0.073 0.000 2.457 45 C HA 0.099 4.559 4.460 -0.000 0.000 0.278 45 C C 2.819 177.912 174.990 0.171 0.000 1.309 45 C CA 0.145 59.227 59.018 0.107 0.000 1.735 45 C CB -0.948 26.821 27.740 0.049 0.000 1.992 45 C HN 0.524 nan 8.230 nan 0.000 0.493 46 R N 1.347 121.923 120.500 0.126 0.000 2.066 46 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 46 R C 1.716 178.087 176.300 0.118 0.000 1.131 46 R CA 1.879 58.053 56.100 0.124 0.000 0.955 46 R CB -0.345 30.003 30.300 0.081 0.000 0.851 46 R HN 0.429 nan 8.270 nan 0.000 0.432 47 D N -0.174 120.286 120.400 0.099 0.000 2.123 47 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 47 D C 1.579 177.943 176.300 0.105 0.000 0.992 47 D CA 1.151 55.196 54.000 0.076 0.000 0.833 47 D CB -0.296 40.544 40.800 0.067 0.000 0.954 47 D HN 0.208 nan 8.370 nan 0.000 0.455 48 F N 1.607 121.580 119.950 0.038 0.000 2.075 48 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 48 F C 2.290 178.138 175.800 0.079 0.000 1.113 48 F CA 1.682 59.709 58.000 0.045 0.000 1.218 48 F CB -0.225 38.795 39.000 0.034 0.000 0.984 48 F HN -0.058 nan 8.300 nan 0.000 0.472 49 A N -0.028 122.972 122.820 0.300 0.000 1.908 49 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 49 A C 2.103 179.881 177.584 0.323 0.000 1.181 49 A CA 2.053 54.262 52.037 0.286 0.000 0.627 49 A CB -0.914 18.287 19.000 0.335 0.000 0.818 49 A HN 0.577 nan 8.150 nan 0.000 0.445 50 E N -0.766 119.554 120.200 0.200 0.000 2.072 50 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 50 E C 2.127 178.718 176.600 -0.015 0.000 0.985 50 E CA 1.280 57.691 56.400 0.019 0.000 0.801 50 E CB -0.097 29.496 29.700 -0.177 0.000 0.750 50 E HN 0.664 nan 8.360 nan 0.000 0.452 51 K N 0.492 120.846 120.400 -0.077 0.000 2.062 51 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 51 K C 1.695 178.191 176.600 -0.174 0.000 1.051 51 K CA 1.142 57.353 56.287 -0.126 0.000 0.941 51 K CB 0.338 32.746 32.500 -0.152 0.000 0.719 51 K HN -0.038 nan 8.250 nan 0.000 0.440 52 E N -0.316 119.692 120.200 -0.319 0.000 2.372 52 E HA 0.056 4.406 4.350 -0.000 0.000 0.201 52 E C 1.926 178.409 176.600 -0.195 0.000 0.938 52 E CA 0.285 56.452 56.400 -0.388 0.000 0.944 52 E CB 0.499 29.630 29.700 -0.948 0.000 0.937 52 E HN 0.278 nan 8.360 nan 0.000 0.495 53 L N -0.725 120.444 121.223 -0.092 0.000 2.349 53 L HA 0.145 4.485 4.340 -0.000 0.000 0.200 53 L C 2.205 179.069 176.870 -0.011 0.000 1.064 53 L CA 0.209 55.031 54.840 -0.031 0.000 0.821 53 L CB -0.410 41.650 42.059 0.002 0.000 1.027 53 L HN -0.058 nan 8.230 nan 0.000 0.476 54 F N 1.393 121.322 119.950 -0.036 0.000 2.087 54 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 54 F C -0.139 175.649 175.800 -0.021 0.000 1.100 54 F CA 2.095 60.087 58.000 -0.014 0.000 1.226 54 F CB -1.875 37.119 39.000 -0.010 0.000 0.983 54 F HN 0.128 nan 8.300 nan 0.000 0.479 55 P HA -0.105 nan 4.420 nan 0.000 0.225 55 P C 1.423 178.735 177.300 0.020 0.000 1.148 55 P CA 1.347 64.483 63.100 0.061 0.000 0.779 55 P CB -0.245 31.471 31.700 0.026 0.000 0.780 56 I N -5.988 114.581 120.570 -0.002 0.000 4.057 56 I HA 0.374 4.544 4.170 -0.000 0.000 0.334 56 I C 1.737 177.834 176.117 -0.033 0.000 1.308 56 I CA 0.071 61.359 61.300 -0.020 0.000 1.125 56 I CB -0.273 37.709 38.000 -0.031 0.000 1.034 56 I HN -0.264 nan 8.210 nan 0.000 0.401 57 A N 2.041 124.833 122.820 -0.046 0.000 1.908 57 A HA -0.037 4.282 4.320 -0.000 0.000 0.218 57 A C 2.558 180.106 177.584 -0.060 0.000 1.181 57 A CA 2.055 54.050 52.037 -0.070 0.000 0.627 57 A CB -0.826 18.105 19.000 -0.116 0.000 0.818 57 A HN 0.593 nan 8.150 nan 0.000 0.445 58 A N -0.902 121.889 122.820 -0.047 0.000 1.902 58 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 58 A C 2.224 179.784 177.584 -0.041 0.000 1.181 58 A CA 1.795 53.802 52.037 -0.050 0.000 0.623 58 A CB -0.585 18.392 19.000 -0.038 0.000 0.818 58 A HN 0.671 nan 8.150 nan 0.000 0.443 59 Q N -0.215 119.569 119.800 -0.026 0.000 2.046 59 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 59 Q C 1.995 177.986 176.000 -0.014 0.000 0.975 59 Q CA 1.934 57.729 55.803 -0.014 0.000 0.836 59 Q CB -0.242 28.492 28.738 -0.006 0.000 0.896 59 Q HN 0.372 nan 8.270 nan 0.000 0.428 60 V N 1.584 121.483 119.914 -0.025 0.000 2.282 60 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 60 V C 2.021 178.086 176.094 -0.049 0.000 1.057 60 V CA 2.373 64.657 62.300 -0.026 0.000 1.032 60 V CB -0.741 31.057 31.823 -0.042 0.000 0.645 60 V HN 0.575 nan 8.190 nan 0.000 0.447 61 D N -0.332 120.022 120.400 -0.076 0.000 2.097 61 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 61 D C 2.237 178.450 176.300 -0.145 0.000 0.984 61 D CA 1.688 55.610 54.000 -0.130 0.000 0.826 61 D CB -0.223 40.510 40.800 -0.112 0.000 0.973 61 D HN 0.370 nan 8.370 nan 0.000 0.460 62 K N -0.030 120.331 120.400 -0.065 0.000 2.026 62 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 62 K C 1.387 178.035 176.600 0.080 0.000 1.048 62 K CA 1.423 57.702 56.287 -0.014 0.000 0.929 62 K CB 0.021 32.517 32.500 -0.006 0.000 0.713 62 K HN 0.227 nan 8.250 nan 0.000 0.439 63 E N -0.619 119.631 120.200 0.083 0.000 2.481 63 E HA 0.028 4.378 4.350 -0.000 0.000 0.198 63 E C -0.809 175.939 176.600 0.247 0.000 1.027 63 E CA -0.107 56.380 56.400 0.146 0.000 0.900 63 E CB 0.260 30.002 29.700 0.070 0.000 0.993 63 E HN 0.370 nan 8.360 nan 0.000 0.482 64 H N -0.151 118.917 119.070 -0.003 0.000 2.756 64 H HA -0.172 4.384 4.556 -0.000 0.000 0.315 64 H C -0.566 174.779 175.328 0.030 0.000 1.210 64 H CA 0.012 56.064 56.048 0.006 0.000 1.150 64 H CB -1.453 28.299 29.762 -0.017 0.000 1.463 64 H HN 0.122 nan 8.280 nan 0.000 0.427 65 L N 1.075 122.370 121.223 0.119 0.000 2.272 65 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 65 L C -0.112 176.842 176.870 0.140 0.000 1.032 65 L CA -0.544 54.368 54.840 0.120 0.000 0.810 65 L CB 0.479 42.582 42.059 0.074 0.000 1.205 65 L HN 0.178 nan 8.230 nan 0.000 0.422 66 F N 8.358 128.337 119.950 0.049 0.000 2.541 66 F HA 0.348 4.875 4.527 -0.000 0.000 0.378 66 F C -1.479 174.354 175.800 0.055 0.000 1.068 66 F CA -1.672 56.363 58.000 0.059 0.000 1.199 66 F CB 0.428 39.473 39.000 0.075 0.000 1.091 66 F HN 0.493 nan 8.300 nan 0.000 0.555 67 P HA 0.118 nan 4.420 nan 0.000 0.226 67 P C 0.293 177.317 177.300 -0.459 0.000 1.783 67 P CA 0.309 63.184 63.100 -0.375 0.000 0.980 67 P CB 0.130 31.660 31.700 -0.283 0.000 1.967 68 A N 2.774 125.446 122.820 -0.247 0.000 1.873 68 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 68 A C 2.285 179.882 177.584 0.022 0.000 1.193 68 A CA 2.266 54.322 52.037 0.030 0.000 0.629 68 A CB -1.330 17.834 19.000 0.274 0.000 0.826 68 A HN 0.384 nan 8.150 nan 0.000 0.447 69 A N -1.323 121.509 122.820 0.020 0.000 1.902 69 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 69 A C 2.096 179.711 177.584 0.052 0.000 1.181 69 A CA 1.954 54.014 52.037 0.039 0.000 0.623 69 A CB -0.503 18.515 19.000 0.031 0.000 0.818 69 A HN 0.561 nan 8.150 nan 0.000 0.443 70 Q N -0.497 119.320 119.800 0.029 0.000 2.123 70 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 70 Q C 2.032 178.105 176.000 0.123 0.000 0.966 70 Q CA 1.458 57.329 55.803 0.114 0.000 0.845 70 Q CB -0.558 28.219 28.738 0.066 0.000 0.907 70 Q HN 0.420 nan 8.270 nan 0.000 0.439 71 V N 0.871 120.781 119.914 -0.006 0.000 2.407 71 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 71 V C 2.175 178.296 176.094 0.044 0.000 1.055 71 V CA 1.963 64.260 62.300 -0.005 0.000 1.049 71 V CB -0.432 31.352 31.823 -0.064 0.000 0.662 71 V HN 0.312 nan 8.190 nan 0.000 0.455 72 K N -0.008 120.429 120.400 0.062 0.000 2.057 72 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 72 K C 2.257 178.888 176.600 0.052 0.000 1.050 72 K CA 1.237 57.560 56.287 0.060 0.000 0.935 72 K CB -0.087 32.451 32.500 0.064 0.000 0.715 72 K HN 0.348 nan 8.250 nan 0.000 0.439 73 K N 0.094 120.549 120.400 0.091 0.000 2.057 73 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 73 K C 2.148 178.741 176.600 -0.013 0.000 1.049 73 K CA 1.812 58.171 56.287 0.121 0.000 0.931 73 K CB -0.118 32.568 32.500 0.310 0.000 0.714 73 K HN 0.204 nan 8.250 nan 0.000 0.440 74 M N -0.108 119.430 119.600 -0.102 0.000 2.117 74 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 74 M C 2.317 178.533 176.300 -0.140 0.000 1.065 74 M CA 1.744 56.868 55.300 -0.292 0.000 1.114 74 M CB -0.586 31.877 32.600 -0.229 0.000 1.361 74 M HN 0.319 nan 8.290 nan 0.000 0.408 75 G N -0.089 108.682 108.800 -0.048 0.000 2.476 75 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 75 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 75 G C 1.509 176.395 174.900 -0.023 0.000 1.164 75 G CA 1.124 46.215 45.100 -0.014 0.000 0.768 75 G HN 0.580 nan 8.290 nan 0.000 0.560 76 G N 0.406 109.193 108.800 -0.021 0.000 2.448 76 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.219 76 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.219 76 G C 1.674 176.553 174.900 -0.034 0.000 1.127 76 G CA 0.585 45.676 45.100 -0.015 0.000 0.766 76 G HN 0.451 nan 8.290 nan 0.000 0.552 77 L N -0.286 120.890 121.223 -0.078 0.000 2.509 77 L HA 0.281 4.621 4.340 -0.000 0.000 0.222 77 L C 2.078 178.899 176.870 -0.081 0.000 1.123 77 L CA 0.586 55.368 54.840 -0.096 0.000 0.856 77 L CB 0.223 42.168 42.059 -0.189 0.000 0.985 77 L HN 0.367 nan 8.230 nan 0.000 0.456 78 G N -0.473 108.287 108.800 -0.065 0.000 2.179 78 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 78 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 78 G C 0.738 175.612 174.900 -0.043 0.000 0.990 78 G CA 0.100 45.173 45.100 -0.044 0.000 0.646 78 G HN 0.237 nan 8.290 nan 0.000 0.517 79 L N 0.062 121.244 121.223 -0.067 0.000 2.395 79 L HA 0.259 4.599 4.340 -0.000 0.000 0.218 79 L C 2.399 179.271 176.870 0.003 0.000 1.130 79 L CA 0.694 55.504 54.840 -0.051 0.000 0.826 79 L CB -0.189 41.797 42.059 -0.121 0.000 0.941 79 L HN 0.296 nan 8.230 nan 0.000 0.451 80 L N -0.324 120.906 121.223 0.012 0.000 2.592 80 L HA 0.224 4.564 4.340 -0.000 0.000 0.227 80 L C 0.879 177.786 176.870 0.061 0.000 1.127 80 L CA -0.014 54.860 54.840 0.057 0.000 0.884 80 L CB -0.051 42.054 42.059 0.077 0.000 1.065 80 L HN 0.155 nan 8.230 nan 0.000 0.457 81 A N -0.725 122.110 122.820 0.024 0.000 3.455 81 A HA 0.381 4.701 4.320 -0.000 0.000 0.225 81 A C 0.983 178.554 177.584 -0.022 0.000 1.052 81 A CA -0.397 51.649 52.037 0.015 0.000 1.005 81 A CB 0.139 19.173 19.000 0.056 0.000 1.318 81 A HN 0.101 nan 8.150 nan 0.000 0.639 82 M N -0.714 118.848 119.600 -0.063 0.000 2.156 82 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 82 M C 1.220 177.490 176.300 -0.049 0.000 1.067 82 M CA 1.629 56.894 55.300 -0.058 0.000 1.131 82 M CB -0.141 32.430 32.600 -0.047 0.000 1.368 82 M HN 0.548 nan 8.290 nan 0.000 0.416 83 D N 0.453 120.814 120.400 -0.064 0.000 2.325 83 D HA 0.096 4.736 4.640 -0.000 0.000 0.225 83 D C -0.470 175.829 176.300 -0.001 0.000 1.096 83 D CA 0.083 54.086 54.000 0.006 0.000 0.844 83 D CB 0.356 41.222 40.800 0.111 0.000 0.925 83 D HN -0.076 nan 8.370 nan 0.000 0.513 84 V N 1.912 121.821 119.914 -0.007 0.000 2.509 84 V HA 0.322 4.442 4.120 -0.000 0.000 0.284 84 V C -1.978 174.118 176.094 0.003 0.000 1.047 84 V CA -1.844 60.458 62.300 0.003 0.000 0.952 84 V CB 1.432 33.268 31.823 0.022 0.000 0.988 84 V HN 0.057 nan 8.190 nan 0.000 0.469 85 P HA 0.058 nan 4.420 nan 0.000 0.265 85 P C 0.763 178.067 177.300 0.006 0.000 1.187 85 P CA 0.217 63.318 63.100 0.001 0.000 0.766 85 P CB 0.577 32.277 31.700 0.000 0.000 0.820 86 E N 2.275 122.476 120.200 0.002 0.000 2.097 86 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 86 E C 2.269 178.874 176.600 0.009 0.000 1.000 86 E CA 1.980 58.382 56.400 0.003 0.000 0.804 86 E CB -0.240 29.460 29.700 -0.001 0.000 0.740 86 E HN 0.656 nan 8.360 nan 0.000 0.454 87 E N 1.077 121.282 120.200 0.008 0.000 2.147 87 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 87 E C 1.827 178.439 176.600 0.019 0.000 1.005 87 E CA 1.530 57.938 56.400 0.012 0.000 0.810 87 E CB -0.888 28.818 29.700 0.009 0.000 0.736 87 E HN 0.244 nan 8.360 nan 0.000 0.460 88 L N -1.361 119.877 121.223 0.024 0.000 2.592 88 L HA 0.390 4.730 4.340 -0.000 0.000 0.227 88 L C 1.848 178.745 176.870 0.046 0.000 1.127 88 L CA 0.476 55.340 54.840 0.039 0.000 0.884 88 L CB 0.503 42.588 42.059 0.044 0.000 1.065 88 L HN 0.594 nan 8.230 nan 0.000 0.457 89 G N -0.593 108.228 108.800 0.033 0.000 2.168 89 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.197 89 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.197 89 G C 0.403 175.321 174.900 0.030 0.000 0.997 89 G CA -0.317 44.803 45.100 0.033 0.000 0.658 89 G HN 0.471 nan 8.290 nan 0.000 0.513 90 G N -1.093 107.722 108.800 0.025 0.000 2.557 90 G HA2 0.730 4.690 3.960 -0.000 0.000 0.302 90 G HA3 0.730 4.690 3.960 -0.000 0.000 0.302 90 G C 1.193 176.093 174.900 0.001 0.000 1.311 90 G CA 0.524 45.634 45.100 0.016 0.000 1.030 90 G HN 1.177 nan 8.290 nan 0.000 0.509 91 A N -1.503 121.312 122.820 -0.009 0.000 2.066 91 A HA 0.388 4.707 4.320 -0.000 0.000 0.218 91 A C 2.076 179.646 177.584 -0.023 0.000 1.157 91 A CA 1.649 53.673 52.037 -0.022 0.000 0.670 91 A CB -0.756 18.223 19.000 -0.034 0.000 0.804 91 A HN 2.412 nan 8.150 nan 0.000 0.453 92 G N -1.226 107.564 108.800 -0.016 0.000 2.198 92 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 92 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 92 G C 0.146 175.035 174.900 -0.019 0.000 1.025 92 G CA 0.729 45.820 45.100 -0.014 0.000 0.769 92 G HN 0.488 nan 8.290 nan 0.000 0.507 93 L N -0.797 120.412 121.223 -0.023 0.000 2.687 93 L HA 0.811 5.151 4.340 -0.000 0.000 0.252 93 L C 0.622 177.501 176.870 0.015 0.000 1.115 93 L CA -0.760 54.063 54.840 -0.028 0.000 0.893 93 L CB 0.483 42.498 42.059 -0.073 0.000 1.670 93 L HN 0.300 nan 8.230 nan 0.000 0.531 94 D N -3.135 117.293 120.400 0.046 0.000 2.553 94 D HA 0.163 4.803 4.640 -0.000 0.000 0.249 94 D C 0.328 176.733 176.300 0.174 0.000 1.062 94 D CA -0.552 53.512 54.000 0.107 0.000 1.085 94 D CB 0.581 41.440 40.800 0.099 0.000 1.350 94 D HN 0.410 nan 8.370 nan 0.000 0.575 95 Y N -0.969 119.329 120.300 -0.003 0.000 2.352 95 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 95 Y C 2.073 178.008 175.900 0.059 0.000 1.136 95 Y CA 0.309 58.441 58.100 0.053 0.000 1.227 95 Y CB 0.153 38.592 38.460 -0.035 0.000 0.991 95 Y HN 0.291 nan 8.280 nan 0.000 0.545 96 L N 0.137 121.414 121.223 0.090 0.000 2.017 96 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 96 L C 2.440 179.305 176.870 -0.008 0.000 1.073 96 L CA 2.046 56.849 54.840 -0.062 0.000 0.745 96 L CB -1.126 40.802 42.059 -0.218 0.000 0.894 96 L HN 0.131 nan 8.230 nan 0.000 0.432 97 A N -1.192 121.712 122.820 0.140 0.000 1.892 97 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 97 A C 2.338 179.915 177.584 -0.012 0.000 1.188 97 A CA 2.090 54.124 52.037 -0.005 0.000 0.631 97 A CB -1.366 17.537 19.000 -0.162 0.000 0.822 97 A HN 0.660 nan 8.150 nan 0.000 0.447 98 Y N 0.753 120.953 120.300 -0.167 0.000 2.165 98 Y HA -0.126 4.424 4.550 -0.000 0.000 0.286 98 Y C 2.620 178.406 175.900 -0.190 0.000 1.155 98 Y CA 1.209 59.159 58.100 -0.250 0.000 1.164 98 Y CB -0.771 37.378 38.460 -0.519 0.000 0.978 98 Y HN 0.308 nan 8.280 nan 0.000 0.513 99 A N 0.388 123.041 122.820 -0.280 0.000 1.902 99 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 99 A C 2.369 179.911 177.584 -0.070 0.000 1.181 99 A CA 1.932 53.830 52.037 -0.233 0.000 0.623 99 A CB -1.153 17.842 19.000 -0.007 0.000 0.818 99 A HN 0.559 nan 8.150 nan 0.000 0.443 100 I N -0.240 120.321 120.570 -0.014 0.000 2.127 100 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 100 I C 3.012 179.134 176.117 0.008 0.000 1.075 100 I CA 1.230 62.564 61.300 0.056 0.000 1.334 100 I CB -0.353 37.658 38.000 0.018 0.000 1.040 100 I HN 0.367 nan 8.210 nan 0.000 0.405 101 A N 0.412 123.205 122.820 -0.046 0.000 1.877 101 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 101 A C 2.366 179.909 177.584 -0.069 0.000 1.186 101 A CA 1.513 53.523 52.037 -0.046 0.000 0.620 101 A CB -0.546 18.428 19.000 -0.042 0.000 0.822 101 A HN 0.287 nan 8.150 nan 0.000 0.443 102 M N -0.498 118.999 119.600 -0.173 0.000 2.082 102 M HA -0.206 4.274 4.480 -0.000 0.000 0.258 102 M C 2.114 178.357 176.300 -0.095 0.000 1.069 102 M CA 2.171 57.354 55.300 -0.195 0.000 1.102 102 M CB -1.253 31.100 32.600 -0.411 0.000 1.336 102 M HN 0.741 nan 8.290 nan 0.000 0.404 103 E N -0.065 120.097 120.200 -0.063 0.000 2.051 103 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 103 E C 1.729 178.339 176.600 0.016 0.000 0.991 103 E CA 1.168 57.560 56.400 -0.012 0.000 0.799 103 E CB 0.153 29.873 29.700 0.034 0.000 0.748 103 E HN 0.367 nan 8.360 nan 0.000 0.449 104 E N 0.613 120.836 120.200 0.038 0.000 2.077 104 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 104 E C 2.188 178.839 176.600 0.085 0.000 0.989 104 E CA 0.615 57.060 56.400 0.076 0.000 0.800 104 E CB -0.147 29.606 29.700 0.088 0.000 0.746 104 E HN 0.397 nan 8.360 nan 0.000 0.452 105 I N 1.075 121.678 120.570 0.055 0.000 2.179 105 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 105 I C 2.174 178.301 176.117 0.017 0.000 1.088 105 I CA 1.081 62.420 61.300 0.064 0.000 1.357 105 I CB -1.190 36.831 38.000 0.035 0.000 1.051 105 I HN -0.051 nan 8.210 nan 0.000 0.409 106 S N 0.140 115.833 115.700 -0.011 0.000 2.428 106 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 106 S C 2.052 176.605 174.600 -0.077 0.000 1.014 106 S CA 0.688 58.867 58.200 -0.035 0.000 0.957 106 S CB -0.263 62.919 63.200 -0.031 0.000 0.784 106 S HN 0.361 nan 8.310 nan 0.000 0.499 107 R N 1.054 121.517 120.500 -0.063 0.000 2.091 107 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 107 R C 2.290 178.405 176.300 -0.308 0.000 1.136 107 R CA 1.662 57.706 56.100 -0.094 0.000 0.959 107 R CB -0.604 29.724 30.300 0.046 0.000 0.856 107 R HN 0.444 nan 8.270 nan 0.000 0.437 108 G N -0.687 107.924 108.800 -0.315 0.000 2.408 108 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.213 108 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.213 108 G C -0.095 174.535 174.900 -0.449 0.000 1.177 108 G CA 0.684 45.372 45.100 -0.687 0.000 0.802 108 G HN 0.426 nan 8.290 nan 0.000 0.533 109 C N -0.182 118.999 119.300 -0.198 0.000 2.727 109 C HA 0.696 5.156 4.460 -0.000 0.000 0.369 109 C C 1.518 176.475 174.990 -0.056 0.000 1.067 109 C CA -0.301 58.646 59.018 -0.118 0.000 1.273 109 C CB 0.490 28.180 27.740 -0.084 0.000 1.778 109 C HN 0.546 nan 8.230 nan 0.000 0.467 110 A N 3.641 126.439 122.820 -0.038 0.000 1.933 110 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 110 A C 2.243 179.841 177.584 0.024 0.000 1.175 110 A CA 2.480 54.515 52.037 -0.003 0.000 0.628 110 A CB -0.500 18.506 19.000 0.009 0.000 0.814 110 A HN 0.949 nan 8.150 nan 0.000 0.444 111 S N -0.455 115.253 115.700 0.014 0.000 2.348 111 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 111 S C 2.096 176.720 174.600 0.039 0.000 1.033 111 S CA 1.871 60.094 58.200 0.038 0.000 1.010 111 S CB -0.611 62.600 63.200 0.017 0.000 0.891 111 S HN 0.708 nan 8.310 nan 0.000 0.442 112 T N 1.563 116.117 114.554 0.000 0.000 2.699 112 T HA -0.108 4.241 4.350 -0.000 0.000 0.268 112 T C 1.998 176.717 174.700 0.033 0.000 1.036 112 T CA 1.378 63.477 62.100 -0.001 0.000 1.147 112 T CB -0.979 67.891 68.868 0.003 0.000 0.862 112 T HN 0.552 nan 8.240 nan 0.000 0.446 113 G N 0.691 109.509 108.800 0.030 0.000 2.491 113 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.218 113 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.218 113 G C 1.718 176.652 174.900 0.057 0.000 1.180 113 G CA 0.984 46.103 45.100 0.031 0.000 0.774 113 G HN 0.450 nan 8.290 nan 0.000 0.562 114 V N 0.645 120.612 119.914 0.089 0.000 2.548 114 V HA -0.028 4.092 4.120 -0.000 0.000 0.249 114 V C 2.755 178.922 176.094 0.121 0.000 1.055 114 V CA 1.417 63.784 62.300 0.112 0.000 1.065 114 V CB -0.240 31.700 31.823 0.195 0.000 0.681 114 V HN 0.446 nan 8.190 nan 0.000 0.462 115 I N -0.429 120.224 120.570 0.138 0.000 2.179 115 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 115 I C 2.513 178.722 176.117 0.153 0.000 1.088 115 I CA 2.464 63.870 61.300 0.176 0.000 1.357 115 I CB -0.356 37.759 38.000 0.192 0.000 1.051 115 I HN 0.360 nan 8.210 nan 0.000 0.409 116 M N -0.261 119.410 119.600 0.118 0.000 2.117 116 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 116 M C 2.434 178.829 176.300 0.159 0.000 1.065 116 M CA 1.942 57.314 55.300 0.120 0.000 1.114 116 M CB -0.085 32.566 32.600 0.085 0.000 1.361 116 M HN 0.157 nan 8.290 nan 0.000 0.408 117 S N -0.314 115.472 115.700 0.143 0.000 2.355 117 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 117 S C 1.720 176.399 174.600 0.132 0.000 1.031 117 S CA 1.369 59.673 58.200 0.174 0.000 0.993 117 S CB -0.330 62.916 63.200 0.077 0.000 0.859 117 S HN 0.456 nan 8.310 nan 0.000 0.453 118 V N 2.150 122.125 119.914 0.102 0.000 2.287 118 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 118 V C 2.322 178.519 176.094 0.171 0.000 1.053 118 V CA 2.235 64.600 62.300 0.108 0.000 1.027 118 V CB -0.976 30.929 31.823 0.138 0.000 0.646 118 V HN 0.529 nan 8.190 nan 0.000 0.447 119 N N 0.273 119.082 118.700 0.183 0.000 2.106 119 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 119 N C 1.710 177.346 175.510 0.211 0.000 1.029 119 N CA 1.645 54.832 53.050 0.228 0.000 0.848 119 N CB -0.207 38.402 38.487 0.204 0.000 1.007 119 N HN 0.453 nan 8.380 nan 0.000 0.423 120 N N -0.433 118.335 118.700 0.114 0.000 2.013 120 N HA -0.091 4.649 4.740 -0.000 0.000 0.195 120 N C 1.552 177.046 175.510 -0.028 0.000 1.051 120 N CA 1.575 54.609 53.050 -0.027 0.000 0.851 120 N CB -0.391 37.948 38.487 -0.247 0.000 1.044 120 N HN 0.208 nan 8.380 nan 0.000 0.422 121 S N 0.851 116.559 115.700 0.014 0.000 2.371 121 S HA 0.179 4.649 4.470 -0.000 0.000 0.221 121 S C 2.175 176.788 174.600 0.022 0.000 1.036 121 S CA 0.380 58.617 58.200 0.062 0.000 0.965 121 S CB 0.067 63.353 63.200 0.142 0.000 0.845 121 S HN 0.193 nan 8.310 nan 0.000 0.475 122 L N -0.768 120.450 121.223 -0.009 0.000 2.249 122 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 122 L C 2.226 179.227 176.870 0.219 0.000 1.090 122 L CA 1.072 55.851 54.840 -0.101 0.000 0.802 122 L CB -0.375 41.501 42.059 -0.305 0.000 0.947 122 L HN 0.323 nan 8.230 nan 0.000 0.453 123 Y N 0.586 120.963 120.300 0.128 0.000 2.222 123 Y HA 0.047 4.597 4.550 -0.000 0.000 0.290 123 Y C 2.281 178.233 175.900 0.086 0.000 1.123 123 Y CA 0.950 59.133 58.100 0.137 0.000 1.120 123 Y CB -0.173 38.350 38.460 0.105 0.000 1.060 123 Y HN -0.156 nan 8.280 nan 0.000 0.508 124 L N -0.017 121.199 121.223 -0.012 0.000 2.027 124 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 124 L C 2.651 179.467 176.870 -0.089 0.000 1.074 124 L CA 1.322 56.103 54.840 -0.097 0.000 0.745 124 L CB -1.305 40.803 42.059 0.082 0.000 0.898 124 L HN 0.486 nan 8.230 nan 0.000 0.433 125 G N 1.214 110.003 108.800 -0.018 0.000 2.631 125 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 125 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 125 G C -0.570 174.334 174.900 0.007 0.000 1.214 125 G CA 1.213 46.310 45.100 -0.005 0.000 0.785 125 G HN 0.330 nan 8.290 nan 0.000 0.596 126 P HA 0.015 nan 4.420 nan 0.000 0.223 126 P C 1.864 179.229 177.300 0.107 0.000 1.151 126 P CA 0.845 64.061 63.100 0.192 0.000 0.787 126 P CB -0.065 31.773 31.700 0.231 0.000 0.788 127 I N -0.932 119.594 120.570 -0.073 0.000 2.333 127 I HA -0.154 4.016 4.170 -0.000 0.000 0.246 127 I C 2.602 178.681 176.117 -0.062 0.000 1.106 127 I CA 0.896 62.129 61.300 -0.113 0.000 1.411 127 I CB -0.747 37.117 38.000 -0.226 0.000 1.082 127 I HN -0.177 nan 8.210 nan 0.000 0.420 128 L N 0.791 121.973 121.223 -0.068 0.000 2.079 128 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 128 L C 2.622 179.420 176.870 -0.121 0.000 1.081 128 L CA 1.555 56.354 54.840 -0.069 0.000 0.752 128 L CB -0.404 41.619 42.059 -0.060 0.000 0.896 128 L HN 0.216 nan 8.230 nan 0.000 0.433 129 K N -0.446 119.846 120.400 -0.181 0.000 2.044 129 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 129 K C 1.489 177.753 176.600 -0.559 0.000 1.049 129 K CA 1.379 57.406 56.287 -0.434 0.000 0.945 129 K CB 0.088 32.205 32.500 -0.639 0.000 0.724 129 K HN 0.113 nan 8.250 nan 0.000 0.440 130 F N -0.144 119.763 119.950 -0.071 0.000 2.706 130 F HA 0.317 4.843 4.527 -0.000 0.000 0.308 130 F C 1.022 176.766 175.800 -0.093 0.000 1.095 130 F CA -0.438 57.514 58.000 -0.081 0.000 1.244 130 F CB 0.577 39.519 39.000 -0.096 0.000 1.063 130 F HN -0.043 nan 8.300 nan 0.000 0.582 131 G N 0.457 109.281 108.800 0.040 0.000 2.507 131 G HA2 0.389 4.349 3.960 -0.000 0.000 0.271 131 G HA3 0.389 4.349 3.960 -0.000 0.000 0.271 131 G C 0.078 174.982 174.900 0.006 0.000 1.189 131 G CA -0.307 44.792 45.100 -0.002 0.000 0.859 131 G HN 0.189 nan 8.290 nan 0.000 0.542 132 S N -0.092 115.616 115.700 0.014 0.000 2.634 132 S HA 0.475 4.945 4.470 -0.000 0.000 0.261 132 S C 1.861 176.484 174.600 0.037 0.000 1.271 132 S CA 0.337 58.552 58.200 0.026 0.000 0.985 132 S CB 1.058 64.279 63.200 0.035 0.000 0.968 132 S HN 1.059 nan 8.310 nan 0.000 0.568 133 K N 0.496 120.918 120.400 0.036 0.000 2.063 133 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 133 K C 1.843 178.482 176.600 0.066 0.000 1.048 133 K CA 2.231 58.543 56.287 0.042 0.000 0.928 133 K CB -1.551 30.969 32.500 0.033 0.000 0.713 133 K HN 0.781 nan 8.250 nan 0.000 0.442 134 E N 0.525 120.770 120.200 0.075 0.000 2.028 134 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 134 E C 2.378 179.075 176.600 0.161 0.000 0.988 134 E CA 1.364 57.824 56.400 0.101 0.000 0.799 134 E CB -0.214 29.544 29.700 0.097 0.000 0.755 134 E HN 0.722 nan 8.360 nan 0.000 0.447 135 Q N 0.514 120.421 119.800 0.177 0.000 2.112 135 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 135 Q C 2.057 178.235 176.000 0.296 0.000 0.987 135 Q CA 1.627 57.595 55.803 0.275 0.000 0.858 135 Q CB -0.152 28.637 28.738 0.084 0.000 0.905 135 Q HN 0.192 nan 8.270 nan 0.000 0.420 136 K N 0.373 120.868 120.400 0.158 0.000 2.057 136 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 136 K C 2.144 178.834 176.600 0.151 0.000 1.049 136 K CA 1.364 57.731 56.287 0.133 0.000 0.931 136 K CB -0.070 32.473 32.500 0.071 0.000 0.714 136 K HN 0.250 nan 8.250 nan 0.000 0.440 137 Q N 0.003 119.879 119.800 0.126 0.000 2.124 137 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 137 Q C 2.080 178.143 176.000 0.104 0.000 0.977 137 Q CA 1.579 57.442 55.803 0.100 0.000 0.850 137 Q CB -0.084 28.698 28.738 0.073 0.000 0.901 137 Q HN 0.348 nan 8.270 nan 0.000 0.429 138 A N -0.938 121.958 122.820 0.126 0.000 1.975 138 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 138 A C 1.061 178.582 177.584 -0.104 0.000 1.170 138 A CA 0.614 52.637 52.037 -0.023 0.000 0.656 138 A CB -0.294 18.675 19.000 -0.052 0.000 0.821 138 A HN 0.485 nan 8.150 nan 0.000 0.449 139 W N -2.155 119.229 121.300 0.139 0.000 2.940 139 W HA 0.286 4.946 4.660 -0.000 0.000 0.297 139 W C 1.726 178.339 176.519 0.156 0.000 1.149 139 W CA 0.173 57.596 57.345 0.129 0.000 1.564 139 W CB 0.252 29.706 29.460 -0.011 0.000 1.010 139 W HN 0.027 nan 8.180 nan 0.000 0.578 140 V N -0.209 119.908 119.914 0.338 0.000 2.391 140 V HA -0.159 3.961 4.120 -0.000 0.000 0.237 140 V C 2.119 178.408 176.094 0.326 0.000 1.046 140 V CA 2.315 64.782 62.300 0.278 0.000 1.053 140 V CB -1.062 30.848 31.823 0.145 0.000 0.704 140 V HN -0.022 nan 8.190 nan 0.000 0.475 141 T N 1.467 116.155 114.554 0.222 0.000 2.653 141 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 141 T C -0.356 174.432 174.700 0.146 0.000 1.035 141 T CA 2.289 64.482 62.100 0.154 0.000 1.154 141 T CB -1.382 67.542 68.868 0.095 0.000 0.862 141 T HN 0.424 nan 8.240 nan 0.000 0.441 142 P HA 0.093 nan 4.420 nan 0.000 0.234 142 P C 0.352 177.525 177.300 -0.211 0.000 1.167 142 P CA 0.702 63.786 63.100 -0.027 0.000 0.763 142 P CB -0.265 31.383 31.700 -0.087 0.000 0.835 143 F N -1.157 118.857 119.950 0.107 0.000 2.708 143 F HA 0.160 4.687 4.527 -0.000 0.000 0.300 143 F C 1.461 177.333 175.800 0.120 0.000 1.118 143 F CA 0.091 58.168 58.000 0.127 0.000 1.307 143 F CB -0.279 38.870 39.000 0.248 0.000 0.986 143 F HN -0.102 nan 8.300 nan 0.000 0.522 144 T N -4.581 110.082 114.554 0.182 0.000 3.054 144 T HA 0.055 4.405 4.350 -0.000 0.000 0.255 144 T C 1.302 176.042 174.700 0.067 0.000 1.035 144 T CA 0.664 62.842 62.100 0.130 0.000 0.941 144 T CB -0.049 68.882 68.868 0.105 0.000 1.026 144 T HN 0.145 nan 8.240 nan 0.000 0.533 145 S N -0.608 115.115 115.700 0.039 0.000 2.780 145 S HA 0.573 5.043 4.470 -0.000 0.000 0.248 145 S C 1.680 176.286 174.600 0.010 0.000 1.036 145 S CA 0.264 58.473 58.200 0.014 0.000 1.061 145 S CB 0.147 63.347 63.200 0.001 0.000 1.037 145 S HN 1.087 nan 8.310 nan 0.000 0.584 146 G N 1.734 110.546 108.800 0.020 0.000 2.195 146 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.246 146 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.246 146 G C 0.461 175.369 174.900 0.015 0.000 0.984 146 G CA 0.497 45.618 45.100 0.034 0.000 0.633 146 G HN 0.550 nan 8.290 nan 0.000 0.525 147 D N 0.203 120.583 120.400 -0.034 0.000 2.117 147 D HA 0.099 4.739 4.640 -0.000 0.000 0.198 147 D C 1.176 177.404 176.300 -0.120 0.000 0.982 147 D CA 1.406 55.365 54.000 -0.068 0.000 0.828 147 D CB 0.055 40.796 40.800 -0.099 0.000 0.967 147 D HN 0.515 nan 8.370 nan 0.000 0.464 148 K N -0.378 119.893 120.400 -0.215 0.000 2.469 148 K HA 0.487 4.807 4.320 -0.000 0.000 0.254 148 K C -0.887 175.644 176.600 -0.115 0.000 0.939 148 K CA -0.832 55.257 56.287 -0.330 0.000 0.812 148 K CB 2.822 34.787 32.500 -0.892 0.000 1.301 148 K HN 0.064 nan 8.250 nan 0.000 0.433 149 I N -2.274 118.366 120.570 0.115 0.000 3.042 149 I HA 0.770 4.940 4.170 -0.000 0.000 0.310 149 I C -0.151 176.083 176.117 0.195 0.000 1.117 149 I CA -0.880 60.576 61.300 0.261 0.000 1.003 149 I CB 2.220 40.330 38.000 0.183 0.000 1.228 149 I HN 0.623 nan 8.210 nan 0.000 0.443 150 G N 0.688 109.362 108.800 -0.210 0.000 2.887 150 G HA2 0.760 4.720 3.960 -0.000 0.000 0.277 150 G HA3 0.760 4.720 3.960 -0.000 0.000 0.277 150 G C -0.883 173.911 174.900 -0.177 0.000 1.346 150 G CA -0.410 44.243 45.100 -0.745 0.000 1.058 150 G HN 1.223 nan 8.290 nan 0.000 0.535 151 C N -3.238 116.046 119.300 -0.027 0.000 3.320 151 C HA 0.851 5.311 4.460 -0.000 0.000 0.335 151 C C -1.470 173.752 174.990 0.385 0.000 1.430 151 C CA -1.429 57.716 59.018 0.212 0.000 1.271 151 C CB 0.870 28.708 27.740 0.164 0.000 1.609 151 C HN 0.870 nan 8.230 nan 0.000 0.457 152 F N 1.412 121.492 119.950 0.216 0.000 2.579 152 F HA 0.697 5.224 4.527 -0.000 0.000 0.325 152 F C -0.272 175.683 175.800 0.258 0.000 1.162 152 F CA -0.152 58.000 58.000 0.253 0.000 0.946 152 F CB 1.375 40.511 39.000 0.228 0.000 1.211 152 F HN 1.175 nan 8.300 nan 0.000 0.447 153 A N 7.020 129.802 122.820 -0.063 0.000 2.431 153 A HA 0.580 4.900 4.320 -0.000 0.000 0.318 153 A C -0.912 176.704 177.584 0.054 0.000 1.330 153 A CA -0.316 51.759 52.037 0.063 0.000 0.804 153 A CB 0.872 19.964 19.000 0.154 0.000 1.135 153 A HN 0.920 nan 8.150 nan 0.000 0.483 154 L N 2.092 123.311 121.223 -0.006 0.000 2.588 154 L HA 0.354 4.694 4.340 -0.000 0.000 0.194 154 L C 1.070 177.991 176.870 0.084 0.000 1.070 154 L CA 1.212 56.020 54.840 -0.053 0.000 0.852 154 L CB -0.178 41.706 42.059 -0.291 0.000 1.199 154 L HN 0.437 nan 8.230 nan 0.000 0.486 155 S N 0.785 116.587 115.700 0.170 0.000 2.576 155 S HA 0.270 4.739 4.470 -0.000 0.000 0.272 155 S C -0.254 174.471 174.600 0.208 0.000 1.352 155 S CA -0.231 58.110 58.200 0.235 0.000 1.021 155 S CB 0.329 63.768 63.200 0.399 0.000 0.887 155 S HN 0.320 nan 8.310 nan 0.000 0.542 156 E N 0.570 120.887 120.200 0.196 0.000 2.416 156 E HA 0.257 4.607 4.350 -0.000 0.000 0.273 156 E C -2.160 174.513 176.600 0.122 0.000 0.935 156 E CA -2.117 54.356 56.400 0.122 0.000 0.784 156 E CB 1.196 30.957 29.700 0.101 0.000 1.301 156 E HN 0.164 nan 8.360 nan 0.000 0.454 157 P HA -0.179 nan 4.420 nan 0.000 0.216 157 P C 1.120 178.488 177.300 0.114 0.000 1.154 157 P CA 1.534 64.653 63.100 0.031 0.000 0.865 157 P CB 0.079 31.767 31.700 -0.021 0.000 0.789 158 G N -1.511 107.345 108.800 0.092 0.000 2.813 158 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.209 158 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.209 158 G C -0.011 174.953 174.900 0.106 0.000 1.150 158 G CA 0.058 45.212 45.100 0.090 0.000 0.785 158 G HN 0.519 nan 8.290 nan 0.000 0.535 159 N N -2.681 116.100 118.700 0.136 0.000 2.666 159 N HA 0.475 5.215 4.740 -0.000 0.000 0.260 159 N C 0.212 175.820 175.510 0.163 0.000 1.077 159 N CA -0.258 52.870 53.050 0.129 0.000 1.026 159 N CB 1.153 39.697 38.487 0.096 0.000 1.653 159 N HN -0.081 nan 8.380 nan 0.000 0.533 160 G N 0.341 109.229 108.800 0.148 0.000 2.798 160 G HA2 0.043 4.003 3.960 -0.000 0.000 0.202 160 G HA3 0.043 4.003 3.960 -0.000 0.000 0.202 160 G C 0.782 175.742 174.900 0.099 0.000 1.149 160 G CA 0.113 45.298 45.100 0.142 0.000 0.713 160 G HN 0.442 nan 8.290 nan 0.000 0.749 161 S N 0.815 116.560 115.700 0.075 0.000 2.370 161 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 161 S C 1.098 175.749 174.600 0.085 0.000 1.033 161 S CA 1.160 59.400 58.200 0.066 0.000 1.011 161 S CB -0.148 63.081 63.200 0.048 0.000 0.852 161 S HN 0.356 nan 8.310 nan 0.000 0.457 162 D N 1.116 121.565 120.400 0.083 0.000 2.713 162 D HA 0.457 5.097 4.640 -0.000 0.000 0.229 162 D C 0.845 177.208 176.300 0.106 0.000 1.136 162 D CA -0.088 53.962 54.000 0.082 0.000 1.010 162 D CB 0.165 40.998 40.800 0.055 0.000 1.084 162 D HN 0.196 nan 8.370 nan 0.000 0.495 163 A N 1.380 124.294 122.820 0.157 0.000 1.969 163 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 163 A C 2.110 179.819 177.584 0.208 0.000 1.169 163 A CA 1.293 53.432 52.037 0.170 0.000 0.635 163 A CB -0.410 18.677 19.000 0.145 0.000 0.810 163 A HN 0.482 nan 8.150 nan 0.000 0.445 164 G N -0.826 108.102 108.800 0.213 0.000 2.509 164 G HA2 0.155 4.115 3.960 -0.000 0.000 0.218 164 G HA3 0.155 4.115 3.960 -0.000 0.000 0.218 164 G C 1.197 176.091 174.900 -0.010 0.000 1.124 164 G CA 0.807 45.912 45.100 0.008 0.000 0.776 164 G HN 0.784 nan 8.290 nan 0.000 0.547 165 A N 0.312 123.145 122.820 0.021 0.000 2.291 165 A HA 0.680 5.000 4.320 -0.000 0.000 0.220 165 A C 1.450 179.058 177.584 0.041 0.000 1.262 165 A CA 0.486 52.535 52.037 0.019 0.000 0.867 165 A CB -0.514 18.500 19.000 0.025 0.000 0.888 165 A HN 0.731 nan 8.150 nan 0.000 0.487 166 A N 0.768 123.622 122.820 0.057 0.000 2.573 166 A HA 0.301 4.621 4.320 -0.000 0.000 0.250 166 A C 1.402 179.015 177.584 0.048 0.000 1.049 166 A CA 0.667 52.743 52.037 0.065 0.000 0.767 166 A CB -0.041 19.009 19.000 0.084 0.000 0.965 166 A HN 1.139 nan 8.150 nan 0.000 0.514 167 S N 1.645 117.373 115.700 0.048 0.000 2.535 167 S HA 0.079 4.549 4.470 -0.000 0.000 0.214 167 S C 0.680 175.301 174.600 0.036 0.000 0.980 167 S CA 0.384 58.606 58.200 0.037 0.000 0.907 167 S CB -0.267 62.954 63.200 0.035 0.000 0.790 167 S HN 0.654 nan 8.310 nan 0.000 0.510 168 T N 4.341 118.920 114.554 0.043 0.000 2.902 168 T HA 0.324 4.674 4.350 -0.000 0.000 0.301 168 T C 0.298 174.996 174.700 -0.003 0.000 1.012 168 T CA 0.479 62.595 62.100 0.027 0.000 1.151 168 T CB 0.569 69.460 68.868 0.039 0.000 0.946 168 T HN 0.605 nan 8.240 nan 0.000 0.542 169 T N 0.105 114.645 114.554 -0.024 0.000 2.823 169 T HA 0.734 5.084 4.350 -0.000 0.000 0.279 169 T C -0.461 174.181 174.700 -0.096 0.000 0.998 169 T CA -1.095 60.987 62.100 -0.030 0.000 0.994 169 T CB 1.688 70.555 68.868 -0.002 0.000 0.960 169 T HN 0.618 nan 8.240 nan 0.000 0.448 170 A N 2.772 125.535 122.820 -0.095 0.000 2.304 170 A HA 0.749 5.069 4.320 -0.000 0.000 0.314 170 A C 0.100 177.765 177.584 0.134 0.000 1.187 170 A CA -0.976 50.965 52.037 -0.160 0.000 0.810 170 A CB 0.964 19.607 19.000 -0.595 0.000 1.183 170 A HN 0.746 nan 8.150 nan 0.000 0.487 171 R N 0.860 121.482 120.500 0.204 0.000 2.599 171 R HA 0.738 5.078 4.340 -0.000 0.000 0.295 171 R C 0.107 176.515 176.300 0.179 0.000 0.963 171 R CA -0.257 55.983 56.100 0.233 0.000 0.883 171 R CB 1.687 32.036 30.300 0.081 0.000 1.171 171 R HN 1.445 nan 8.270 nan 0.000 0.450 172 A N 1.306 124.085 122.820 -0.069 0.000 2.451 172 A HA 0.535 4.855 4.320 -0.000 0.000 0.266 172 A C 0.439 177.859 177.584 -0.272 0.000 1.119 172 A CA 0.110 51.815 52.037 -0.553 0.000 0.786 172 A CB -0.107 18.392 19.000 -0.835 0.000 1.061 172 A HN 1.049 nan 8.150 nan 0.000 0.503 173 E N 2.154 122.206 120.200 -0.248 0.000 2.373 173 E HA 0.554 4.903 4.350 -0.000 0.000 0.251 173 E C 0.704 177.214 176.600 -0.149 0.000 0.923 173 E CA 0.263 56.575 56.400 -0.148 0.000 0.798 173 E CB 0.341 29.990 29.700 -0.086 0.000 1.303 173 E HN 2.671 nan 8.360 nan 0.000 0.412 174 G N 0.782 109.498 108.800 -0.140 0.000 2.531 174 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.274 174 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.274 174 G C 1.129 175.944 174.900 -0.142 0.000 1.159 174 G CA 0.950 45.982 45.100 -0.114 0.000 0.969 174 G HN 1.650 nan 8.290 nan 0.000 0.554 175 D N 0.281 120.617 120.400 -0.106 0.000 2.323 175 D HA 0.562 5.202 4.640 -0.000 0.000 0.239 175 D C 1.068 177.297 176.300 -0.118 0.000 1.129 175 D CA 1.945 55.886 54.000 -0.098 0.000 0.865 175 D CB -0.274 40.496 40.800 -0.050 0.000 0.913 175 D HN 1.754 nan 8.370 nan 0.000 0.517 176 S N -2.014 113.576 115.700 -0.182 0.000 2.570 176 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 176 S C -1.633 172.802 174.600 -0.276 0.000 1.149 176 S CA -0.986 57.121 58.200 -0.154 0.000 0.837 176 S CB 0.898 64.067 63.200 -0.051 0.000 1.124 176 S HN 0.379 nan 8.310 nan 0.000 0.465 177 W N 1.361 122.608 121.300 -0.089 0.000 2.376 177 W HA 0.624 5.284 4.660 -0.000 0.000 0.322 177 W C -0.630 175.762 176.519 -0.211 0.000 1.160 177 W CA -0.676 56.560 57.345 -0.181 0.000 1.218 177 W CB 1.563 30.818 29.460 -0.342 0.000 1.205 177 W HN 0.523 nan 8.180 nan 0.000 0.559 178 V N 5.246 125.192 119.914 0.053 0.000 2.357 178 V HA 0.318 4.438 4.120 -0.000 0.000 0.284 178 V C -0.435 175.603 176.094 -0.093 0.000 1.018 178 V CA -0.939 61.346 62.300 -0.024 0.000 0.841 178 V CB 0.609 32.425 31.823 -0.012 0.000 0.991 178 V HN 0.239 nan 8.190 nan 0.000 0.437 179 L N 5.134 126.258 121.223 -0.164 0.000 2.309 179 L HA 0.589 4.929 4.340 -0.000 0.000 0.282 179 L C 0.160 176.981 176.870 -0.083 0.000 1.036 179 L CA 0.112 54.790 54.840 -0.270 0.000 0.806 179 L CB 1.210 42.899 42.059 -0.617 0.000 1.220 179 L HN 0.586 nan 8.230 nan 0.000 0.429 180 N N 2.134 120.802 118.700 -0.053 0.000 2.397 180 N HA 0.773 5.513 4.740 -0.000 0.000 0.291 180 N C -0.503 175.046 175.510 0.066 0.000 1.065 180 N CA -0.225 52.853 53.050 0.047 0.000 0.884 180 N CB 2.666 41.168 38.487 0.024 0.000 1.551 180 N HN 0.750 nan 8.380 nan 0.000 0.487 181 G N 0.320 109.203 108.800 0.138 0.000 2.359 181 G HA2 0.001 3.961 3.960 -0.000 0.000 0.314 181 G HA3 0.001 3.961 3.960 -0.000 0.000 0.314 181 G C -1.517 173.491 174.900 0.180 0.000 1.364 181 G CA -0.808 44.365 45.100 0.123 0.000 0.978 181 G HN 0.289 nan 8.290 nan 0.000 0.615 182 T N 2.061 116.680 114.554 0.109 0.000 2.771 182 T HA 0.610 4.960 4.350 -0.000 0.000 0.281 182 T C -0.067 174.689 174.700 0.093 0.000 0.982 182 T CA -0.655 61.489 62.100 0.074 0.000 0.978 182 T CB 1.392 70.264 68.868 0.006 0.000 0.930 182 T HN 0.477 nan 8.240 nan 0.000 0.447 183 K N 1.867 122.335 120.400 0.114 0.000 2.110 183 K HA 0.822 5.142 4.320 -0.000 0.000 0.263 183 K C -0.289 176.322 176.600 0.020 0.000 0.975 183 K CA -0.713 55.641 56.287 0.111 0.000 0.895 183 K CB 1.808 34.423 32.500 0.191 0.000 1.060 183 K HN 0.682 nan 8.250 nan 0.000 0.448 184 A N 0.631 123.455 122.820 0.008 0.000 2.380 184 A HA 0.685 5.004 4.320 -0.000 0.000 0.315 184 A C -1.145 176.442 177.584 0.004 0.000 1.101 184 A CA -0.721 51.191 52.037 -0.208 0.000 0.771 184 A CB 0.317 19.010 19.000 -0.511 0.000 1.287 184 A HN 0.860 nan 8.150 nan 0.000 0.436 185 W N 0.276 121.651 121.300 0.125 0.000 3.653 185 W HA -0.133 4.527 4.660 -0.000 0.000 0.339 185 W C -0.250 176.374 176.519 0.174 0.000 1.296 185 W CA -0.473 56.959 57.345 0.145 0.000 0.693 185 W CB -1.571 27.979 29.460 0.149 0.000 2.388 185 W HN 0.414 nan 8.180 nan 0.000 1.300 186 I N 1.328 122.084 120.570 0.311 0.000 2.308 186 I HA 0.106 4.276 4.170 -0.000 0.000 0.293 186 I C 1.272 177.557 176.117 0.279 0.000 1.078 186 I CA -0.179 61.291 61.300 0.284 0.000 1.292 186 I CB -0.308 37.813 38.000 0.203 0.000 1.423 186 I HN -0.141 nan 8.210 nan 0.000 0.493 187 T N 7.390 122.121 114.554 0.295 0.000 2.928 187 T HA 0.062 4.412 4.350 -0.000 0.000 0.305 187 T C 0.975 175.813 174.700 0.230 0.000 1.035 187 T CA 0.187 62.447 62.100 0.267 0.000 1.145 187 T CB 0.120 69.142 68.868 0.256 0.000 0.963 187 T HN 0.602 nan 8.240 nan 0.000 0.545 188 N N -0.032 118.799 118.700 0.218 0.000 2.948 188 N HA -0.228 4.512 4.740 -0.000 0.000 0.239 188 N C 1.245 176.832 175.510 0.128 0.000 0.954 188 N CA 0.999 54.148 53.050 0.164 0.000 0.941 188 N CB -1.553 37.028 38.487 0.157 0.000 1.101 188 N HN 0.738 nan 8.380 nan 0.000 0.579 189 A N -0.252 122.675 122.820 0.179 0.000 1.892 189 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 189 A C 1.860 179.470 177.584 0.044 0.000 1.188 189 A CA 1.991 54.101 52.037 0.120 0.000 0.631 189 A CB -0.867 18.236 19.000 0.170 0.000 0.822 189 A HN 0.464 nan 8.150 nan 0.000 0.447 190 W N -0.450 120.818 121.300 -0.053 0.000 2.699 190 W HA 0.173 4.833 4.660 -0.000 0.000 0.249 190 W C 1.492 177.910 176.519 -0.168 0.000 1.280 190 W CA 1.217 58.507 57.345 -0.093 0.000 1.345 190 W CB 0.081 29.495 29.460 -0.077 0.000 1.128 190 W HN 0.418 nan 8.180 nan 0.000 0.642 191 E N -1.014 119.147 120.200 -0.065 0.000 2.514 191 E HA 0.240 4.590 4.350 -0.000 0.000 0.215 191 E C 0.807 177.341 176.600 -0.110 0.000 0.946 191 E CA 0.069 56.329 56.400 -0.234 0.000 1.038 191 E CB -0.110 29.164 29.700 -0.710 0.000 1.069 191 E HN -0.056 nan 8.360 nan 0.000 0.503 192 A N 0.486 123.282 122.820 -0.039 0.000 2.407 192 A HA 0.342 4.662 4.320 -0.000 0.000 0.248 192 A C 0.816 178.426 177.584 0.042 0.000 1.082 192 A CA -0.112 51.935 52.037 0.016 0.000 0.785 192 A CB 0.545 19.555 19.000 0.018 0.000 1.020 192 A HN 0.090 nan 8.150 nan 0.000 0.489 193 S N 0.106 115.896 115.700 0.150 0.000 2.540 193 S HA 0.500 4.970 4.470 -0.000 0.000 0.218 193 S C 0.450 175.218 174.600 0.281 0.000 0.977 193 S CA 0.510 58.831 58.200 0.201 0.000 0.918 193 S CB 0.084 63.390 63.200 0.177 0.000 0.806 193 S HN 1.305 nan 8.310 nan 0.000 0.496 194 A N 0.786 123.702 122.820 0.160 0.000 2.606 194 A HA 0.876 5.196 4.320 -0.000 0.000 0.293 194 A C -1.506 176.114 177.584 0.060 0.000 1.082 194 A CA -0.522 51.606 52.037 0.153 0.000 0.685 194 A CB 1.083 20.163 19.000 0.134 0.000 1.284 194 A HN 0.369 nan 8.150 nan 0.000 0.408 195 A N 0.289 123.236 122.820 0.212 0.000 2.414 195 A HA 0.680 5.000 4.320 -0.000 0.000 0.306 195 A C -0.989 176.674 177.584 0.131 0.000 1.054 195 A CA -0.469 51.686 52.037 0.196 0.000 0.724 195 A CB 1.403 20.503 19.000 0.166 0.000 1.267 195 A HN 1.460 nan 8.150 nan 0.000 0.418 196 V N 2.869 122.849 119.914 0.110 0.000 2.389 196 V HA 0.341 4.461 4.120 -0.000 0.000 0.264 196 V C -0.101 175.789 176.094 -0.341 0.000 1.049 196 V CA -0.174 62.008 62.300 -0.196 0.000 0.932 196 V CB 0.689 32.420 31.823 -0.154 0.000 1.011 196 V HN 0.591 nan 8.190 nan 0.000 0.475 197 V N 5.878 125.540 119.914 -0.421 0.000 2.513 197 V HA 0.539 4.659 4.120 -0.000 0.000 0.299 197 V C -0.494 175.266 176.094 -0.556 0.000 1.035 197 V CA -0.608 61.502 62.300 -0.317 0.000 0.889 197 V CB 1.759 33.476 31.823 -0.177 0.000 0.988 197 V HN 0.641 nan 8.190 nan 0.000 0.440 198 F N 2.823 122.676 119.950 -0.161 0.000 2.411 198 F HA 0.797 5.324 4.527 -0.000 0.000 0.352 198 F C 0.438 176.202 175.800 -0.060 0.000 1.123 198 F CA -0.347 57.572 58.000 -0.136 0.000 1.044 198 F CB 1.740 40.631 39.000 -0.182 0.000 1.135 198 F HN 0.592 nan 8.300 nan 0.000 0.461 199 A N 1.674 124.564 122.820 0.117 0.000 2.475 199 A HA 0.629 4.949 4.320 -0.000 0.000 0.301 199 A C -0.642 176.987 177.584 0.076 0.000 1.059 199 A CA -0.835 51.240 52.037 0.064 0.000 0.710 199 A CB 1.542 20.499 19.000 -0.071 0.000 1.288 199 A HN 0.551 nan 8.150 nan 0.000 0.408 200 S N 0.467 116.194 115.700 0.045 0.000 2.488 200 S HA 0.322 4.792 4.470 -0.000 0.000 0.278 200 S C 1.202 175.826 174.600 0.041 0.000 1.259 200 S CA 0.441 58.664 58.200 0.038 0.000 1.061 200 S CB -0.080 63.137 63.200 0.029 0.000 0.910 200 S HN 1.097 nan 8.310 nan 0.000 0.491 201 T N 1.034 115.614 114.554 0.044 0.000 3.040 201 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 201 T C 0.051 174.796 174.700 0.075 0.000 1.058 201 T CA -0.277 61.868 62.100 0.075 0.000 0.988 201 T CB 0.060 68.962 68.868 0.056 0.000 0.993 201 T HN 0.544 nan 8.240 nan 0.000 0.519 202 D N 1.287 121.713 120.400 0.043 0.000 2.757 202 D HA 0.264 4.904 4.640 -0.000 0.000 0.249 202 D C 0.770 177.083 176.300 0.021 0.000 1.168 202 D CA -0.643 53.377 54.000 0.033 0.000 0.870 202 D CB 2.118 42.930 40.800 0.020 0.000 1.411 202 D HN 0.255 nan 8.370 nan 0.000 0.525 203 R N 2.520 123.033 120.500 0.021 0.000 2.276 203 R HA 0.304 4.644 4.340 -0.000 0.000 0.196 203 R C 1.035 177.338 176.300 0.005 0.000 0.961 203 R CA 0.685 56.793 56.100 0.013 0.000 1.024 203 R CB 0.257 30.566 30.300 0.015 0.000 0.940 203 R HN 0.179 nan 8.270 nan 0.000 0.480 204 A N 1.290 124.111 122.820 0.003 0.000 1.984 204 A HA 0.340 4.660 4.320 -0.000 0.000 0.203 204 A C 0.794 178.370 177.584 -0.012 0.000 1.292 204 A CA -0.251 51.783 52.037 -0.003 0.000 0.782 204 A CB 0.298 19.298 19.000 -0.001 0.000 0.924 204 A HN 0.142 nan 8.150 nan 0.000 0.475 205 L N 1.362 122.577 121.223 -0.013 0.000 2.361 205 L HA 0.145 4.485 4.340 -0.000 0.000 0.278 205 L C 1.003 177.848 176.870 -0.041 0.000 1.113 205 L CA -0.408 54.417 54.840 -0.025 0.000 0.849 205 L CB 1.092 43.139 42.059 -0.021 0.000 1.155 205 L HN 0.389 nan 8.230 nan 0.000 0.452 206 Q N 1.328 121.096 119.800 -0.053 0.000 2.230 206 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 206 Q C 1.062 176.989 176.000 -0.122 0.000 0.963 206 Q CA 1.245 57.001 55.803 -0.078 0.000 0.866 206 Q CB 0.119 28.813 28.738 -0.073 0.000 0.931 206 Q HN 0.545 nan 8.270 nan 0.000 0.452 207 N N -0.785 117.849 118.700 -0.109 0.000 2.184 207 N HA 0.080 4.820 4.740 -0.000 0.000 0.206 207 N C -0.193 175.257 175.510 -0.100 0.000 1.151 207 N CA 0.218 53.182 53.050 -0.143 0.000 0.878 207 N CB 0.846 39.263 38.487 -0.116 0.000 1.014 207 N HN 0.023 nan 8.380 nan 0.000 0.512 208 K N 0.792 121.155 120.400 -0.061 0.000 3.278 208 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 208 K C 0.374 176.961 176.600 -0.022 0.000 1.107 208 K CA 0.042 56.310 56.287 -0.031 0.000 0.923 208 K CB 0.124 32.612 32.500 -0.020 0.000 0.787 208 K HN -0.031 nan 8.250 nan 0.000 0.481 209 S N -0.772 114.912 115.700 -0.027 0.000 2.512 209 S HA 0.299 4.769 4.470 -0.000 0.000 0.216 209 S C 0.555 175.157 174.600 0.003 0.000 1.006 209 S CA -0.362 57.830 58.200 -0.013 0.000 0.915 209 S CB 0.071 63.256 63.200 -0.024 0.000 0.824 209 S HN 0.203 nan 8.310 nan 0.000 0.497 210 I N 1.648 122.226 120.570 0.014 0.000 2.603 210 I HA 0.510 4.680 4.170 -0.000 0.000 0.300 210 I C -0.450 175.641 176.117 -0.043 0.000 1.017 210 I CA -0.523 60.797 61.300 0.033 0.000 1.098 210 I CB 2.317 40.387 38.000 0.117 0.000 1.279 210 I HN 0.045 nan 8.210 nan 0.000 0.437 211 S N 2.818 118.433 115.700 -0.141 0.000 2.599 211 S HA 0.805 5.275 4.470 -0.000 0.000 0.294 211 S C -0.632 173.547 174.600 -0.701 0.000 1.094 211 S CA -0.709 57.215 58.200 -0.461 0.000 0.931 211 S CB 2.030 64.808 63.200 -0.703 0.000 1.093 211 S HN 0.683 nan 8.310 nan 0.000 0.488 212 A N 1.490 123.735 122.820 -0.959 0.000 2.305 212 A HA 0.846 5.166 4.320 -0.000 0.000 0.322 212 A C -1.317 175.453 177.584 -1.356 0.000 1.187 212 A CA -0.374 50.975 52.037 -1.148 0.000 0.825 212 A CB 0.021 18.462 19.000 -0.932 0.000 1.164 212 A HN 0.579 nan 8.150 nan 0.000 0.498 213 F N 1.080 120.607 119.950 -0.706 0.000 2.556 213 F HA 0.445 4.972 4.527 -0.000 0.000 0.314 213 F C -0.197 175.265 175.800 -0.563 0.000 1.106 213 F CA -0.508 57.139 58.000 -0.589 0.000 0.911 213 F CB 1.958 40.625 39.000 -0.556 0.000 1.190 213 F HN 0.364 nan 8.300 nan 0.000 0.448 214 L N 4.280 125.233 121.223 -0.451 0.000 2.278 214 L HA 0.555 4.895 4.340 -0.000 0.000 0.287 214 L C -0.688 175.910 176.870 -0.453 0.000 1.072 214 L CA -0.609 53.773 54.840 -0.762 0.000 0.819 214 L CB 0.607 41.678 42.059 -1.646 0.000 1.176 214 L HN 0.312 nan 8.230 nan 0.000 0.435 215 V N 5.103 124.942 119.914 -0.126 0.000 2.487 215 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 215 V C -2.072 174.261 176.094 0.399 0.000 1.028 215 V CA -1.688 60.710 62.300 0.164 0.000 0.860 215 V CB 1.914 33.819 31.823 0.138 0.000 0.991 215 V HN 0.577 nan 8.190 nan 0.000 0.427 216 P HA 0.449 nan 4.420 nan 0.000 0.277 216 P C -1.049 176.368 177.300 0.195 0.000 1.240 216 P CA -0.481 62.821 63.100 0.337 0.000 0.798 216 P CB 0.868 32.704 31.700 0.226 0.000 0.979 217 M N 2.322 122.005 119.600 0.139 0.000 2.213 217 M HA 0.371 4.851 4.480 -0.000 0.000 0.286 217 M C -2.404 173.908 176.300 0.020 0.000 1.008 217 M CA -1.967 53.365 55.300 0.053 0.000 0.937 217 M CB 2.583 35.201 32.600 0.029 0.000 1.600 217 M HN 0.208 nan 8.290 nan 0.000 0.450 218 P HA 0.399 nan 4.420 nan 0.000 0.274 218 P C -0.728 176.578 177.300 0.009 0.000 1.256 218 P CA -0.168 62.913 63.100 -0.033 0.000 0.795 218 P CB 1.395 33.060 31.700 -0.059 0.000 1.038 219 T N -0.573 113.984 114.554 0.005 0.000 2.957 219 T HA 0.438 4.788 4.350 -0.000 0.000 0.336 219 T C -3.001 171.711 174.700 0.019 0.000 1.462 219 T CA -1.327 60.795 62.100 0.037 0.000 1.073 219 T CB 0.743 69.667 68.868 0.093 0.000 1.319 219 T HN 0.147 nan 8.240 nan 0.000 0.485 220 P HA 0.387 nan 4.420 nan 0.000 0.268 220 P C 0.907 178.225 177.300 0.030 0.000 1.204 220 P CA 1.129 64.238 63.100 0.014 0.000 0.768 220 P CB 0.388 32.098 31.700 0.016 0.000 0.842 221 G N 1.199 110.006 108.800 0.011 0.000 2.199 221 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 221 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 221 G C -0.297 174.605 174.900 0.004 0.000 0.982 221 G CA -0.055 45.061 45.100 0.027 0.000 0.632 221 G HN 0.595 nan 8.290 nan 0.000 0.529 222 L N 2.707 123.899 121.223 -0.051 0.000 2.272 222 L HA 0.795 5.135 4.340 -0.000 0.000 0.289 222 L C 0.555 177.289 176.870 -0.226 0.000 1.032 222 L CA 0.157 54.861 54.840 -0.226 0.000 0.810 222 L CB 1.425 43.359 42.059 -0.207 0.000 1.205 222 L HN 0.498 nan 8.230 nan 0.000 0.422 223 T N 2.932 117.322 114.554 -0.274 0.000 2.908 223 T HA 0.657 5.006 4.350 -0.000 0.000 0.290 223 T C -0.173 174.353 174.700 -0.289 0.000 1.034 223 T CA -0.889 61.067 62.100 -0.240 0.000 1.010 223 T CB 1.182 69.954 68.868 -0.161 0.000 1.068 223 T HN 0.492 nan 8.240 nan 0.000 0.481 224 L N 1.870 122.904 121.223 -0.315 0.000 2.334 224 L HA 0.625 4.965 4.340 -0.000 0.000 0.277 224 L C 1.304 178.109 176.870 -0.108 0.000 1.075 224 L CA -0.918 53.728 54.840 -0.324 0.000 0.804 224 L CB 0.998 42.610 42.059 -0.746 0.000 1.174 224 L HN 1.022 nan 8.230 nan 0.000 0.438 225 G N 0.765 109.569 108.800 0.006 0.000 2.616 225 G HA2 0.173 4.133 3.960 -0.000 0.000 0.268 225 G HA3 0.173 4.133 3.960 -0.000 0.000 0.268 225 G C -0.472 174.619 174.900 0.318 0.000 1.213 225 G CA -0.450 44.709 45.100 0.099 0.000 0.926 225 G HN 0.385 nan 8.290 nan 0.000 0.523 226 K N -0.223 120.296 120.400 0.197 0.000 2.485 226 K HA 0.084 4.404 4.320 -0.000 0.000 0.277 226 K C 0.688 177.327 176.600 0.065 0.000 0.990 226 K CA -0.008 56.359 56.287 0.134 0.000 0.994 226 K CB 0.014 32.532 32.500 0.030 0.000 0.906 226 K HN 0.534 nan 8.250 nan 0.000 0.488 227 K N 3.367 123.668 120.400 -0.164 0.000 2.451 227 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 227 K C 0.402 176.963 176.600 -0.065 0.000 1.020 227 K CA 0.063 56.227 56.287 -0.204 0.000 1.008 227 K CB 0.350 32.580 32.500 -0.450 0.000 0.917 227 K HN 0.559 nan 8.250 nan 0.000 0.478 228 E N 2.063 122.279 120.200 0.027 0.000 2.398 228 E HA -0.056 4.294 4.350 -0.000 0.000 0.263 228 E C -0.535 176.117 176.600 0.086 0.000 1.046 228 E CA 0.043 56.489 56.400 0.077 0.000 0.908 228 E CB 0.716 30.526 29.700 0.184 0.000 0.963 228 E HN 0.410 nan 8.360 nan 0.000 0.431 229 D N 2.462 122.912 120.400 0.084 0.000 2.428 229 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 229 D C -0.773 175.610 176.300 0.137 0.000 1.123 229 D CA -0.316 53.750 54.000 0.110 0.000 0.869 229 D CB 0.160 40.986 40.800 0.043 0.000 1.032 229 D HN 0.073 nan 8.370 nan 0.000 0.506 230 K N 2.900 123.393 120.400 0.155 0.000 2.118 230 K HA 0.191 4.511 4.320 -0.000 0.000 0.254 230 K C 0.891 177.508 176.600 0.029 0.000 0.961 230 K CA -0.951 55.386 56.287 0.084 0.000 0.876 230 K CB 2.171 34.711 32.500 0.067 0.000 1.077 230 K HN 0.236 nan 8.250 nan 0.000 0.440 231 L N 1.106 122.323 121.223 -0.010 0.000 2.042 231 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 231 L C 0.677 177.503 176.870 -0.073 0.000 1.076 231 L CA 2.042 56.856 54.840 -0.044 0.000 0.749 231 L CB -0.320 41.697 42.059 -0.070 0.000 0.893 231 L HN 0.842 nan 8.230 nan 0.000 0.432 232 G N -2.563 106.187 108.800 -0.083 0.000 2.782 232 G HA2 0.389 4.349 3.960 -0.000 0.000 0.304 232 G HA3 0.389 4.349 3.960 -0.000 0.000 0.304 232 G C -0.079 174.775 174.900 -0.077 0.000 1.315 232 G CA -0.301 44.743 45.100 -0.092 0.000 0.791 232 G HN 0.690 nan 8.290 nan 0.000 0.519 233 I N -1.965 118.570 120.570 -0.059 0.000 3.906 233 I HA -0.289 3.881 4.170 -0.000 0.000 0.126 233 I C 1.099 177.210 176.117 -0.011 0.000 1.081 233 I CA 0.837 62.128 61.300 -0.015 0.000 2.733 233 I CB -0.952 37.066 38.000 0.030 0.000 1.518 233 I HN 0.522 nan 8.210 nan 0.000 0.341 234 R N 1.780 122.227 120.500 -0.089 0.000 2.235 234 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 234 R C 2.320 178.590 176.300 -0.050 0.000 1.059 234 R CA 1.123 57.126 56.100 -0.163 0.000 0.997 234 R CB -0.202 29.788 30.300 -0.517 0.000 0.884 234 R HN 0.776 nan 8.270 nan 0.000 0.462 235 G N 0.853 109.648 108.800 -0.008 0.000 2.443 235 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 235 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 235 G C 0.564 175.571 174.900 0.179 0.000 1.131 235 G CA 0.417 45.556 45.100 0.065 0.000 0.775 235 G HN 0.373 nan 8.290 nan 0.000 0.547 236 S N 0.370 116.174 115.700 0.175 0.000 2.565 236 S HA 0.508 4.977 4.470 -0.000 0.000 0.274 236 S C 0.294 175.032 174.600 0.230 0.000 1.309 236 S CA 0.029 58.385 58.200 0.260 0.000 1.043 236 S CB 1.589 64.926 63.200 0.230 0.000 0.939 236 S HN 0.536 nan 8.310 nan 0.000 0.504 237 S N 2.291 118.135 115.700 0.241 0.000 2.586 237 S HA 0.638 5.108 4.470 -0.000 0.000 0.274 237 S C -0.382 174.350 174.600 0.221 0.000 1.281 237 S CA -0.596 57.711 58.200 0.179 0.000 1.035 237 S CB 0.653 63.948 63.200 0.159 0.000 0.962 237 S HN 0.836 nan 8.310 nan 0.000 0.512 238 T N 1.639 116.318 114.554 0.208 0.000 3.011 238 T HA 0.784 5.134 4.350 -0.000 0.000 0.303 238 T C -0.670 174.164 174.700 0.224 0.000 0.997 238 T CA -0.422 61.832 62.100 0.256 0.000 1.007 238 T CB 1.275 70.324 68.868 0.302 0.000 1.017 238 T HN 1.276 nan 8.240 nan 0.000 0.443 239 A N 3.139 126.096 122.820 0.228 0.000 2.608 239 A HA 0.754 5.074 4.320 -0.000 0.000 0.292 239 A C -1.241 176.393 177.584 0.082 0.000 1.066 239 A CA -1.063 51.088 52.037 0.189 0.000 0.676 239 A CB 1.040 20.309 19.000 0.448 0.000 1.277 239 A HN 0.596 nan 8.150 nan 0.000 0.413 240 N N -0.003 118.695 118.700 -0.004 0.000 2.508 240 N HA 0.457 5.197 4.740 -0.000 0.000 0.264 240 N C -0.987 174.474 175.510 -0.082 0.000 1.216 240 N CA 0.007 53.018 53.050 -0.064 0.000 0.943 240 N CB 0.452 38.876 38.487 -0.104 0.000 1.113 240 N HN 0.437 nan 8.380 nan 0.000 0.447 241 L N 2.590 123.746 121.223 -0.113 0.000 2.272 241 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 241 L C -0.165 176.480 176.870 -0.375 0.000 1.032 241 L CA -0.180 54.486 54.840 -0.290 0.000 0.810 241 L CB 0.677 42.583 42.059 -0.254 0.000 1.205 241 L HN 0.418 nan 8.230 nan 0.000 0.422 242 I N 4.197 124.492 120.570 -0.459 0.000 2.354 242 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 242 I C -0.740 175.121 176.117 -0.427 0.000 1.007 242 I CA -0.216 60.900 61.300 -0.307 0.000 1.167 242 I CB 0.679 38.577 38.000 -0.171 0.000 1.320 242 I HN 0.265 nan 8.210 nan 0.000 0.458 243 F N 4.519 124.447 119.950 -0.037 0.000 2.420 243 F HA 0.485 5.012 4.527 -0.000 0.000 0.342 243 F C 0.457 176.236 175.800 -0.034 0.000 1.113 243 F CA -0.563 57.412 58.000 -0.041 0.000 1.059 243 F CB 1.194 40.163 39.000 -0.051 0.000 1.128 243 F HN 0.405 nan 8.300 nan 0.000 0.475 244 E N 1.644 121.919 120.200 0.125 0.000 2.316 244 E HA 0.380 4.730 4.350 -0.000 0.000 0.254 244 E C -0.330 176.306 176.600 0.059 0.000 0.902 244 E CA 0.074 56.513 56.400 0.065 0.000 0.801 244 E CB 1.122 30.835 29.700 0.021 0.000 1.270 244 E HN 0.823 nan 8.360 nan 0.000 0.414 245 D N 2.367 122.797 120.400 0.050 0.000 2.704 245 D HA -0.210 4.430 4.640 -0.000 0.000 0.232 245 D C -0.185 176.139 176.300 0.041 0.000 1.183 245 D CA 1.026 55.044 54.000 0.031 0.000 0.647 245 D CB -2.149 38.662 40.800 0.018 0.000 1.013 245 D HN 0.392 nan 8.370 nan 0.000 0.415 246 C N 1.460 120.801 119.300 0.067 0.000 2.349 246 C HA 0.631 5.091 4.460 -0.000 0.000 0.348 246 C C 0.692 175.699 174.990 0.029 0.000 1.223 246 C CA -0.655 58.417 59.018 0.090 0.000 1.746 246 C CB -0.543 27.345 27.740 0.246 0.000 2.360 246 C HN 0.606 nan 8.230 nan 0.000 0.533 247 R N 6.164 126.684 120.500 0.033 0.000 2.294 247 R HA 0.714 5.054 4.340 -0.000 0.000 0.319 247 R C -0.323 176.003 176.300 0.043 0.000 0.984 247 R CA -0.243 55.870 56.100 0.022 0.000 0.861 247 R CB 1.133 31.442 30.300 0.015 0.000 1.104 247 R HN 0.872 nan 8.270 nan 0.000 0.451 248 I N -0.674 119.927 120.570 0.052 0.000 2.828 248 I HA 0.630 4.800 4.170 -0.000 0.000 0.302 248 I C -2.664 173.532 176.117 0.132 0.000 1.101 248 I CA -3.253 58.104 61.300 0.096 0.000 1.031 248 I CB 2.619 40.666 38.000 0.078 0.000 1.231 248 I HN 0.341 nan 8.210 nan 0.000 0.427 249 P HA 0.093 nan 4.420 nan 0.000 0.270 249 P C -0.243 177.182 177.300 0.210 0.000 1.223 249 P CA -0.161 63.020 63.100 0.135 0.000 0.785 249 P CB 1.026 32.810 31.700 0.140 0.000 0.923 250 K N 0.849 121.314 120.400 0.108 0.000 2.211 250 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 250 K C 1.081 177.871 176.600 0.317 0.000 1.050 250 K CA 1.442 57.793 56.287 0.106 0.000 0.945 250 K CB -0.225 32.193 32.500 -0.136 0.000 0.732 250 K HN 0.526 nan 8.250 nan 0.000 0.451 251 D N -0.622 119.901 120.400 0.204 0.000 2.323 251 D HA -0.026 4.614 4.640 -0.000 0.000 0.239 251 D C 0.640 177.034 176.300 0.156 0.000 1.129 251 D CA 0.263 54.368 54.000 0.176 0.000 0.865 251 D CB 0.295 41.171 40.800 0.126 0.000 0.913 251 D HN -0.110 nan 8.370 nan 0.000 0.517 252 S N -0.059 115.769 115.700 0.214 0.000 2.489 252 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 252 S C 1.093 175.679 174.600 -0.025 0.000 0.995 252 S CA -0.491 57.763 58.200 0.090 0.000 0.934 252 S CB -0.062 63.236 63.200 0.163 0.000 0.771 252 S HN 0.445 nan 8.310 nan 0.000 0.522 253 I N 2.564 123.155 120.570 0.036 0.000 2.683 253 I HA 0.053 4.223 4.170 -0.000 0.000 0.286 253 I C -0.538 175.373 176.117 -0.343 0.000 1.175 253 I CA -0.254 60.839 61.300 -0.345 0.000 1.429 253 I CB 0.536 38.350 38.000 -0.311 0.000 1.371 253 I HN 0.063 nan 8.210 nan 0.000 0.569 254 L N 9.119 130.035 121.223 -0.512 0.000 2.265 254 L HA 0.665 5.005 4.340 -0.000 0.000 0.289 254 L C 0.352 177.014 176.870 -0.346 0.000 1.033 254 L CA 0.952 55.566 54.840 -0.376 0.000 0.814 254 L CB 0.495 42.298 42.059 -0.426 0.000 1.203 254 L HN 0.927 nan 8.230 nan 0.000 0.423 255 G N 4.206 112.896 108.800 -0.183 0.000 2.562 255 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.250 255 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.250 255 G C -0.445 174.366 174.900 -0.148 0.000 1.269 255 G CA -0.146 44.871 45.100 -0.138 0.000 0.919 255 G HN 0.687 nan 8.290 nan 0.000 0.574 256 E N 1.132 121.251 120.200 -0.136 0.000 2.222 256 E HA 0.537 4.887 4.350 -0.000 0.000 0.267 256 E C -2.368 174.144 176.600 -0.147 0.000 0.963 256 E CA -1.710 54.634 56.400 -0.094 0.000 0.837 256 E CB 0.972 30.647 29.700 -0.042 0.000 1.183 256 E HN 0.269 nan 8.360 nan 0.000 0.403 257 P HA 0.036 nan 4.420 nan 0.000 0.265 257 P C 0.709 177.962 177.300 -0.079 0.000 1.193 257 P CA 0.976 64.019 63.100 -0.095 0.000 0.765 257 P CB 0.322 32.047 31.700 0.040 0.000 0.823 258 G N 2.609 111.350 108.800 -0.098 0.000 2.212 258 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.266 258 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.266 258 G C 0.878 175.741 174.900 -0.062 0.000 0.978 258 G CA 0.384 45.449 45.100 -0.059 0.000 0.632 258 G HN 0.494 nan 8.290 nan 0.000 0.537 259 M N 1.047 120.576 119.600 -0.118 0.000 2.659 259 M HA 0.168 4.648 4.480 -0.000 0.000 0.243 259 M C 2.533 178.744 176.300 -0.147 0.000 1.111 259 M CA 1.087 56.305 55.300 -0.137 0.000 1.070 259 M CB -0.098 32.377 32.600 -0.209 0.000 1.525 259 M HN 0.316 nan 8.290 nan 0.000 0.517 260 G N 0.491 109.232 108.800 -0.098 0.000 2.421 260 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 260 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 260 G C 1.257 176.214 174.900 0.096 0.000 1.171 260 G CA 0.514 45.623 45.100 0.015 0.000 0.775 260 G HN 0.430 nan 8.290 nan 0.000 0.543 261 F N 2.603 122.518 119.950 -0.059 0.000 2.134 261 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 261 F C 2.925 178.665 175.800 -0.099 0.000 1.097 261 F CA 2.581 60.523 58.000 -0.096 0.000 1.264 261 F CB -0.215 38.743 39.000 -0.071 0.000 1.001 261 F HN 0.243 nan 8.300 nan 0.000 0.479 262 K N 0.642 121.023 120.400 -0.031 0.000 2.103 262 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 262 K C 1.992 178.492 176.600 -0.166 0.000 1.052 262 K CA 1.669 57.900 56.287 -0.094 0.000 0.945 262 K CB -1.427 31.075 32.500 0.004 0.000 0.722 262 K HN 0.518 nan 8.250 nan 0.000 0.443 263 I N 0.725 121.140 120.570 -0.258 0.000 2.226 263 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 263 I C 3.001 179.085 176.117 -0.056 0.000 1.100 263 I CA 1.194 62.281 61.300 -0.356 0.000 1.374 263 I CB -0.204 37.448 38.000 -0.581 0.000 1.057 263 I HN 0.401 nan 8.210 nan 0.000 0.413 264 A N 0.393 123.121 122.820 -0.153 0.000 1.902 264 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 264 A C 2.299 179.740 177.584 -0.238 0.000 1.181 264 A CA 1.407 53.261 52.037 -0.305 0.000 0.623 264 A CB -0.359 18.106 19.000 -0.891 0.000 0.818 264 A HN 0.266 nan 8.150 nan 0.000 0.443 265 M N -0.487 118.888 119.600 -0.374 0.000 2.200 265 M HA -0.095 4.385 4.480 -0.000 0.000 0.265 265 M C 2.194 178.401 176.300 -0.154 0.000 1.066 265 M CA 1.286 56.390 55.300 -0.327 0.000 1.127 265 M CB -1.470 30.869 32.600 -0.435 0.000 1.379 265 M HN 0.524 nan 8.290 nan 0.000 0.420 266 Q N -0.817 118.935 119.800 -0.079 0.000 2.119 266 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 266 Q C 1.947 177.967 176.000 0.033 0.000 0.972 266 Q CA 1.772 57.569 55.803 -0.010 0.000 0.847 266 Q CB -0.204 28.598 28.738 0.106 0.000 0.903 266 Q HN 0.500 nan 8.270 nan 0.000 0.433 267 T N 1.525 116.117 114.554 0.063 0.000 2.746 267 T HA -0.094 4.255 4.350 -0.000 0.000 0.267 267 T C 1.866 176.526 174.700 -0.066 0.000 1.039 267 T CA 0.843 62.971 62.100 0.047 0.000 1.142 267 T CB -0.162 68.787 68.868 0.135 0.000 0.866 267 T HN 0.173 nan 8.240 nan 0.000 0.444 268 L N 0.967 122.125 121.223 -0.110 0.000 2.201 268 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 268 L C 2.426 179.275 176.870 -0.035 0.000 1.105 268 L CA 0.916 55.678 54.840 -0.129 0.000 0.775 268 L CB -0.575 41.406 42.059 -0.130 0.000 0.913 268 L HN 0.180 nan 8.230 nan 0.000 0.440 269 D N 0.116 120.511 120.400 -0.010 0.000 2.104 269 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 269 D C 2.286 178.747 176.300 0.268 0.000 0.994 269 D CA 1.559 55.597 54.000 0.064 0.000 0.830 269 D CB -0.122 40.612 40.800 -0.110 0.000 0.959 269 D HN 0.366 nan 8.370 nan 0.000 0.452 270 M N 0.294 120.042 119.600 0.247 0.000 2.156 270 M HA -0.000 4.479 4.480 -0.000 0.000 0.264 270 M C 2.442 178.921 176.300 0.299 0.000 1.067 270 M CA 1.424 56.876 55.300 0.254 0.000 1.131 270 M CB -0.505 32.144 32.600 0.081 0.000 1.368 270 M HN -0.010 nan 8.290 nan 0.000 0.416 271 G N 0.705 109.582 108.800 0.128 0.000 2.442 271 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.219 271 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.219 271 G C 1.657 176.594 174.900 0.061 0.000 1.141 271 G CA 0.807 45.937 45.100 0.050 0.000 0.763 271 G HN 0.396 nan 8.290 nan 0.000 0.554 272 R N -0.243 120.298 120.500 0.069 0.000 2.148 272 R HA 0.106 4.446 4.340 -0.000 0.000 0.227 272 R C 2.492 178.848 176.300 0.092 0.000 1.103 272 R CA 0.762 56.899 56.100 0.061 0.000 0.983 272 R CB -0.268 30.067 30.300 0.060 0.000 0.874 272 R HN 0.418 nan 8.270 nan 0.000 0.451 273 I N -0.413 120.254 120.570 0.163 0.000 2.353 273 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 273 I C 2.475 178.620 176.117 0.046 0.000 1.119 273 I CA 1.257 62.648 61.300 0.151 0.000 1.417 273 I CB -0.583 37.580 38.000 0.271 0.000 1.078 273 I HN 0.282 nan 8.210 nan 0.000 0.421 274 G N 1.654 110.501 108.800 0.079 0.000 2.421 274 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 274 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 274 G C 1.569 176.423 174.900 -0.075 0.000 1.171 274 G CA 0.492 45.544 45.100 -0.080 0.000 0.775 274 G HN 0.165 nan 8.290 nan 0.000 0.543 275 I N 1.907 122.463 120.570 -0.023 0.000 2.353 275 I HA -0.034 4.136 4.170 -0.000 0.000 0.248 275 I C 3.247 179.375 176.117 0.018 0.000 1.119 275 I CA 0.828 62.127 61.300 -0.001 0.000 1.417 275 I CB -1.348 36.655 38.000 0.005 0.000 1.078 275 I HN 0.249 nan 8.210 nan 0.000 0.421 276 A N 0.686 123.514 122.820 0.013 0.000 1.892 276 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 276 A C 2.599 180.173 177.584 -0.017 0.000 1.188 276 A CA 2.482 54.524 52.037 0.008 0.000 0.631 276 A CB -0.840 18.172 19.000 0.021 0.000 0.822 276 A HN 0.445 nan 8.150 nan 0.000 0.447 277 S N -0.891 114.780 115.700 -0.049 0.000 2.368 277 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 277 S C 2.097 176.658 174.600 -0.064 0.000 1.029 277 S CA 1.198 59.355 58.200 -0.072 0.000 0.988 277 S CB -0.347 62.751 63.200 -0.170 0.000 0.838 277 S HN 0.709 nan 8.310 nan 0.000 0.462 278 Q N 1.275 121.041 119.800 -0.057 0.000 2.045 278 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 278 Q C 2.280 178.274 176.000 -0.010 0.000 0.991 278 Q CA 1.777 57.567 55.803 -0.021 0.000 0.851 278 Q CB -0.413 28.340 28.738 0.025 0.000 0.911 278 Q HN 0.553 nan 8.270 nan 0.000 0.418 279 A N 0.787 123.609 122.820 0.003 0.000 1.908 279 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 279 A C 2.108 179.677 177.584 -0.024 0.000 1.181 279 A CA 1.441 53.477 52.037 -0.002 0.000 0.627 279 A CB -0.776 18.230 19.000 0.010 0.000 0.818 279 A HN 0.475 nan 8.150 nan 0.000 0.445 280 L N -0.793 120.410 121.223 -0.033 0.000 2.079 280 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 280 L C 2.780 179.623 176.870 -0.045 0.000 1.081 280 L CA 1.162 55.974 54.840 -0.047 0.000 0.752 280 L CB -0.821 41.204 42.059 -0.057 0.000 0.896 280 L HN 0.493 nan 8.230 nan 0.000 0.433 281 G N 0.053 108.829 108.800 -0.041 0.000 2.403 281 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 281 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 281 G C 1.606 176.454 174.900 -0.086 0.000 1.154 281 G CA 0.399 45.472 45.100 -0.045 0.000 0.784 281 G HN 0.258 nan 8.290 nan 0.000 0.538 282 I N 1.320 121.839 120.570 -0.085 0.000 2.202 282 I HA -0.132 4.037 4.170 -0.000 0.000 0.242 282 I C 3.307 179.334 176.117 -0.150 0.000 1.091 282 I CA 0.880 62.102 61.300 -0.131 0.000 1.368 282 I CB -0.247 37.719 38.000 -0.057 0.000 1.058 282 I HN 0.232 nan 8.210 nan 0.000 0.410 283 A N 0.368 123.141 122.820 -0.077 0.000 1.892 283 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 283 A C 2.246 179.791 177.584 -0.066 0.000 1.188 283 A CA 2.303 54.307 52.037 -0.054 0.000 0.631 283 A CB -0.762 18.217 19.000 -0.035 0.000 0.822 283 A HN 0.435 nan 8.150 nan 0.000 0.447 284 Q N -0.950 118.811 119.800 -0.065 0.000 2.050 284 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 284 Q C 2.167 178.140 176.000 -0.046 0.000 0.980 284 Q CA 2.568 58.346 55.803 -0.042 0.000 0.840 284 Q CB -0.882 27.844 28.738 -0.021 0.000 0.898 284 Q HN 0.549 nan 8.270 nan 0.000 0.424 285 T N -0.782 113.706 114.554 -0.110 0.000 2.788 285 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 285 T C 1.557 176.157 174.700 -0.167 0.000 1.044 285 T CA 1.404 63.423 62.100 -0.135 0.000 1.139 285 T CB -0.427 68.273 68.868 -0.281 0.000 0.867 285 T HN 0.453 nan 8.240 nan 0.000 0.454 286 A N 1.239 123.911 122.820 -0.247 0.000 1.877 286 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 286 A C 2.207 179.813 177.584 0.037 0.000 1.186 286 A CA 1.580 53.594 52.037 -0.039 0.000 0.620 286 A CB -0.956 18.041 19.000 -0.005 0.000 0.822 286 A HN 0.510 nan 8.150 nan 0.000 0.443 287 L N 0.327 121.557 121.223 0.012 0.000 2.042 287 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 287 L C 1.621 178.520 176.870 0.048 0.000 1.076 287 L CA 2.583 57.442 54.840 0.030 0.000 0.749 287 L CB -0.845 41.222 42.059 0.013 0.000 0.893 287 L HN 0.356 nan 8.230 nan 0.000 0.432 288 D N -1.048 119.381 120.400 0.047 0.000 2.123 288 D HA -0.246 4.394 4.640 -0.000 0.000 0.196 288 D C 2.413 178.770 176.300 0.095 0.000 0.992 288 D CA 1.594 55.634 54.000 0.068 0.000 0.833 288 D CB -0.786 40.063 40.800 0.083 0.000 0.954 288 D HN 0.578 nan 8.370 nan 0.000 0.455 289 C N 1.088 120.459 119.300 0.118 0.000 2.432 289 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 289 C C 2.874 177.947 174.990 0.139 0.000 1.249 289 C CA 1.486 60.589 59.018 0.143 0.000 1.725 289 C CB -1.071 26.777 27.740 0.180 0.000 2.028 289 C HN 0.321 nan 8.230 nan 0.000 0.477 290 A N 0.053 122.942 122.820 0.114 0.000 1.877 290 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 290 A C 2.383 180.052 177.584 0.142 0.000 1.186 290 A CA 2.393 54.503 52.037 0.120 0.000 0.620 290 A CB -0.983 18.068 19.000 0.084 0.000 0.822 290 A HN 0.494 nan 8.150 nan 0.000 0.443 291 V N 0.618 120.593 119.914 0.103 0.000 2.261 291 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 291 V C 2.429 178.572 176.094 0.081 0.000 1.047 291 V CA 2.415 64.763 62.300 0.081 0.000 1.015 291 V CB -1.136 30.721 31.823 0.057 0.000 0.642 291 V HN 0.779 nan 8.190 nan 0.000 0.446 292 N N -0.816 117.939 118.700 0.091 0.000 2.104 292 N HA -0.253 4.487 4.740 -0.000 0.000 0.190 292 N C 1.832 177.394 175.510 0.087 0.000 1.024 292 N CA 1.880 54.977 53.050 0.078 0.000 0.853 292 N CB -0.332 38.208 38.487 0.089 0.000 1.008 292 N HN 0.562 nan 8.380 nan 0.000 0.424 293 Y N 0.700 121.018 120.300 0.029 0.000 2.089 293 Y HA -0.069 4.480 4.550 -0.000 0.000 0.282 293 Y C 2.322 178.236 175.900 0.023 0.000 1.139 293 Y CA 1.871 59.986 58.100 0.025 0.000 1.123 293 Y CB -0.905 37.572 38.460 0.027 0.000 0.980 293 Y HN 0.166 nan 8.280 nan 0.000 0.493 294 A N 0.417 123.297 122.820 0.100 0.000 1.927 294 A HA -0.259 4.060 4.320 -0.000 0.000 0.220 294 A C 2.071 179.631 177.584 -0.040 0.000 1.185 294 A CA 2.167 54.223 52.037 0.032 0.000 0.639 294 A CB -0.722 18.331 19.000 0.088 0.000 0.820 294 A HN 0.607 nan 8.150 nan 0.000 0.451 295 E N -0.298 119.885 120.200 -0.028 0.000 2.204 295 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 295 E C 1.003 177.560 176.600 -0.072 0.000 0.989 295 E CA 0.900 57.280 56.400 -0.034 0.000 0.824 295 E CB -0.203 29.490 29.700 -0.012 0.000 0.756 295 E HN 0.677 nan 8.360 nan 0.000 0.477 296 N N 0.441 119.059 118.700 -0.137 0.000 2.227 296 N HA -0.011 4.729 4.740 -0.000 0.000 0.196 296 N C 0.486 175.861 175.510 -0.226 0.000 1.142 296 N CA -0.032 52.924 53.050 -0.156 0.000 0.887 296 N CB 0.709 39.111 38.487 -0.142 0.000 1.022 296 N HN -0.076 nan 8.380 nan 0.000 0.500 297 R N 1.469 121.767 120.500 -0.336 0.000 2.254 297 R HA 0.266 4.606 4.340 -0.000 0.000 0.318 297 R C -0.387 175.825 176.300 -0.146 0.000 1.031 297 R CA -0.000 55.900 56.100 -0.333 0.000 0.905 297 R CB 0.309 30.260 30.300 -0.581 0.000 1.050 297 R HN -0.170 nan 8.270 nan 0.000 0.456 298 M N 3.185 122.727 119.600 -0.096 0.000 2.264 298 M HA 0.592 5.072 4.480 -0.000 0.000 0.352 298 M C -0.567 175.717 176.300 -0.026 0.000 1.173 298 M CA -0.696 54.576 55.300 -0.046 0.000 1.075 298 M CB 1.486 34.058 32.600 -0.047 0.000 1.621 298 M HN 0.767 nan 8.290 nan 0.000 0.457 299 A N 2.207 125.044 122.820 0.028 0.000 2.520 299 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 299 A C -0.673 177.018 177.584 0.178 0.000 1.051 299 A CA -0.658 51.409 52.037 0.049 0.000 0.690 299 A CB 0.673 19.788 19.000 0.191 0.000 1.281 299 A HN 0.814 nan 8.150 nan 0.000 0.402 300 F N 0.691 120.634 119.950 -0.012 0.000 3.019 300 F HA -0.206 4.321 4.527 -0.000 0.000 0.259 300 F C 1.665 177.457 175.800 -0.013 0.000 0.976 300 F CA 1.856 59.849 58.000 -0.012 0.000 0.876 300 F CB -1.255 37.738 39.000 -0.012 0.000 0.784 300 F HN 2.081 nan 8.300 nan 0.000 0.786 301 G N -1.743 107.097 108.800 0.067 0.000 2.175 301 G HA2 0.182 4.142 3.960 -0.000 0.000 0.244 301 G HA3 0.182 4.142 3.960 -0.000 0.000 0.244 301 G C 0.064 174.985 174.900 0.035 0.000 0.982 301 G CA -0.016 45.109 45.100 0.042 0.000 0.641 301 G HN 1.750 nan 8.290 nan 0.000 0.527 302 A N -0.876 121.971 122.820 0.045 0.000 2.599 302 A HA 0.890 5.210 4.320 -0.000 0.000 0.290 302 A C -3.064 174.532 177.584 0.021 0.000 1.101 302 A CA -0.825 51.230 52.037 0.028 0.000 0.674 302 A CB 0.924 19.945 19.000 0.035 0.000 1.277 302 A HN 0.104 nan 8.150 nan 0.000 0.419 303 P HA 0.201 nan 4.420 nan 0.000 0.268 303 P C 0.842 178.151 177.300 0.014 0.000 1.208 303 P CA -0.129 62.965 63.100 -0.009 0.000 0.777 303 P CB 0.361 32.051 31.700 -0.016 0.000 0.875 304 L N 1.024 122.253 121.223 0.010 0.000 2.187 304 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 304 L C 2.077 178.971 176.870 0.039 0.000 1.100 304 L CA 2.076 56.941 54.840 0.041 0.000 0.765 304 L CB -1.318 40.773 42.059 0.053 0.000 0.904 304 L HN 0.501 nan 8.230 nan 0.000 0.437 305 T N -4.076 110.495 114.554 0.029 0.000 3.163 305 T HA -0.066 4.284 4.350 -0.000 0.000 0.260 305 T C 1.647 176.366 174.700 0.032 0.000 1.156 305 T CA 0.366 62.487 62.100 0.035 0.000 1.072 305 T CB -0.110 68.775 68.868 0.029 0.000 0.937 305 T HN 0.160 nan 8.240 nan 0.000 0.528 306 K N 0.668 121.083 120.400 0.026 0.000 2.365 306 K HA 0.259 4.579 4.320 -0.000 0.000 0.197 306 K C 0.604 177.211 176.600 0.011 0.000 1.042 306 K CA 0.090 56.389 56.287 0.020 0.000 0.987 306 K CB -0.106 32.405 32.500 0.019 0.000 0.779 306 K HN 0.472 nan 8.250 nan 0.000 0.484 307 L N 1.975 123.204 121.223 0.010 0.000 2.313 307 L HA 0.104 4.443 4.340 -0.000 0.000 0.282 307 L C 1.856 178.715 176.870 -0.018 0.000 1.092 307 L CA -0.179 54.650 54.840 -0.018 0.000 0.831 307 L CB 0.756 42.805 42.059 -0.017 0.000 1.159 307 L HN 0.068 nan 8.230 nan 0.000 0.442 308 Q N 1.952 121.715 119.800 -0.061 0.000 2.118 308 Q HA -0.246 4.094 4.340 -0.000 0.000 0.211 308 Q C 2.030 177.950 176.000 -0.133 0.000 0.998 308 Q CA 2.456 58.193 55.803 -0.110 0.000 0.872 308 Q CB -0.182 28.406 28.738 -0.250 0.000 0.925 308 Q HN 0.861 nan 8.270 nan 0.000 0.414 309 V N -1.876 117.950 119.914 -0.147 0.000 2.515 309 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 309 V C 2.042 178.160 176.094 0.039 0.000 1.058 309 V CA 1.269 63.510 62.300 -0.099 0.000 1.064 309 V CB -0.576 31.191 31.823 -0.093 0.000 0.675 309 V HN 0.205 nan 8.190 nan 0.000 0.461 310 I N 0.408 121.006 120.570 0.045 0.000 2.406 310 I HA -0.124 4.046 4.170 -0.000 0.000 0.249 310 I C 2.806 178.991 176.117 0.113 0.000 1.122 310 I CA 1.455 62.802 61.300 0.077 0.000 1.431 310 I CB -1.289 36.749 38.000 0.064 0.000 1.087 310 I HN 0.418 nan 8.210 nan 0.000 0.424 311 Q N -0.014 119.867 119.800 0.134 0.000 2.061 311 Q HA -0.222 4.117 4.340 -0.000 0.000 0.204 311 Q C 2.289 178.438 176.000 0.248 0.000 0.984 311 Q CA 1.743 57.652 55.803 0.177 0.000 0.846 311 Q CB -0.218 28.643 28.738 0.206 0.000 0.902 311 Q HN 0.283 nan 8.270 nan 0.000 0.421 312 F N 1.132 121.087 119.950 0.007 0.000 2.102 312 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 312 F C 2.148 177.954 175.800 0.011 0.000 1.105 312 F CA 1.234 59.238 58.000 0.006 0.000 1.239 312 F CB -0.388 38.614 39.000 0.003 0.000 0.991 312 F HN -0.030 nan 8.300 nan 0.000 0.474 313 K N 0.118 120.643 120.400 0.209 0.000 2.020 313 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 313 K C 2.105 178.753 176.600 0.080 0.000 1.050 313 K CA 1.775 58.134 56.287 0.121 0.000 0.929 313 K CB -0.690 31.872 32.500 0.103 0.000 0.714 313 K HN 0.259 nan 8.250 nan 0.000 0.443 314 L N 0.283 121.553 121.223 0.079 0.000 2.046 314 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 314 L C 2.606 179.488 176.870 0.020 0.000 1.077 314 L CA 1.067 55.938 54.840 0.051 0.000 0.747 314 L CB -0.585 41.507 42.059 0.056 0.000 0.896 314 L HN 0.243 nan 8.230 nan 0.000 0.432 315 A N -0.099 122.722 122.820 0.003 0.000 1.908 315 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 315 A C 1.932 179.482 177.584 -0.057 0.000 1.181 315 A CA 2.088 54.093 52.037 -0.054 0.000 0.627 315 A CB -0.499 18.417 19.000 -0.139 0.000 0.818 315 A HN 0.358 nan 8.150 nan 0.000 0.445 316 D N -0.656 119.720 120.400 -0.039 0.000 2.183 316 D HA -0.077 4.563 4.640 -0.000 0.000 0.203 316 D C 2.006 178.298 176.300 -0.013 0.000 0.969 316 D CA 1.194 55.177 54.000 -0.029 0.000 0.842 316 D CB -0.316 40.481 40.800 -0.005 0.000 0.957 316 D HN 0.501 nan 8.370 nan 0.000 0.484 317 M N 0.632 120.234 119.600 0.004 0.000 2.086 317 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 317 M C 2.320 178.613 176.300 -0.013 0.000 1.067 317 M CA 1.656 56.960 55.300 0.007 0.000 1.116 317 M CB -0.181 32.432 32.600 0.023 0.000 1.348 317 M HN -0.030 nan 8.290 nan 0.000 0.407 318 A N 0.101 122.910 122.820 -0.019 0.000 1.902 318 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 318 A C 2.101 179.656 177.584 -0.048 0.000 1.181 318 A CA 1.353 53.370 52.037 -0.032 0.000 0.623 318 A CB -0.870 18.113 19.000 -0.029 0.000 0.818 318 A HN 0.424 nan 8.150 nan 0.000 0.443 319 L N 0.010 121.204 121.223 -0.049 0.000 1.989 319 L HA -0.142 4.197 4.340 -0.000 0.000 0.211 319 L C 2.707 179.545 176.870 -0.053 0.000 1.071 319 L CA 2.428 57.236 54.840 -0.055 0.000 0.749 319 L CB -1.018 41.007 42.059 -0.057 0.000 0.890 319 L HN 0.359 nan 8.230 nan 0.000 0.431 320 A N -0.917 121.879 122.820 -0.041 0.000 1.908 320 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 320 A C 2.239 179.792 177.584 -0.052 0.000 1.181 320 A CA 1.975 53.989 52.037 -0.038 0.000 0.627 320 A CB -1.005 17.982 19.000 -0.022 0.000 0.818 320 A HN 0.499 nan 8.150 nan 0.000 0.445 321 L N 0.146 121.336 121.223 -0.055 0.000 2.005 321 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 321 L C 2.194 178.995 176.870 -0.115 0.000 1.072 321 L CA 2.445 57.241 54.840 -0.074 0.000 0.744 321 L CB -0.843 41.178 42.059 -0.063 0.000 0.895 321 L HN 0.530 nan 8.230 nan 0.000 0.433 322 E N -1.183 118.948 120.200 -0.115 0.000 2.072 322 E HA -0.207 4.142 4.350 -0.000 0.000 0.191 322 E C 2.246 178.751 176.600 -0.159 0.000 0.985 322 E CA 1.245 57.552 56.400 -0.155 0.000 0.801 322 E CB -0.256 29.370 29.700 -0.122 0.000 0.750 322 E HN 0.523 nan 8.360 nan 0.000 0.452 323 S N 0.452 116.086 115.700 -0.110 0.000 2.370 323 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 323 S C 2.074 176.614 174.600 -0.101 0.000 1.033 323 S CA 1.238 59.383 58.200 -0.092 0.000 1.011 323 S CB -0.130 63.033 63.200 -0.061 0.000 0.852 323 S HN 0.348 nan 8.310 nan 0.000 0.457 324 A N 1.365 124.122 122.820 -0.104 0.000 1.930 324 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 324 A C 2.188 179.683 177.584 -0.149 0.000 1.175 324 A CA 1.466 53.446 52.037 -0.095 0.000 0.627 324 A CB -0.626 18.329 19.000 -0.075 0.000 0.815 324 A HN 0.614 nan 8.150 nan 0.000 0.443 325 R N -0.282 120.070 120.500 -0.246 0.000 2.090 325 R HA 0.012 4.352 4.340 -0.000 0.000 0.228 325 R C 1.839 177.811 176.300 -0.547 0.000 1.110 325 R CA 1.181 57.013 56.100 -0.447 0.000 0.973 325 R CB -0.336 29.607 30.300 -0.595 0.000 0.869 325 R HN 0.516 nan 8.270 nan 0.000 0.440 326 L N 0.606 121.610 121.223 -0.366 0.000 2.056 326 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 326 L C 2.398 179.243 176.870 -0.041 0.000 1.078 326 L CA 1.018 55.741 54.840 -0.195 0.000 0.749 326 L CB -0.408 41.577 42.059 -0.123 0.000 0.901 326 L HN 0.238 nan 8.230 nan 0.000 0.433 327 L N -0.706 120.489 121.223 -0.046 0.000 2.042 327 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 327 L C 2.643 179.541 176.870 0.047 0.000 1.076 327 L CA 1.523 56.367 54.840 0.007 0.000 0.749 327 L CB -0.853 41.203 42.059 -0.005 0.000 0.893 327 L HN 0.254 nan 8.230 nan 0.000 0.432 328 T N -1.612 112.958 114.554 0.028 0.000 2.746 328 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 328 T C 1.451 176.304 174.700 0.254 0.000 1.039 328 T CA 1.292 63.454 62.100 0.104 0.000 1.142 328 T CB -0.265 68.644 68.868 0.068 0.000 0.866 328 T HN 0.321 nan 8.240 nan 0.000 0.444 329 W N 1.941 123.232 121.300 -0.014 0.000 2.381 329 W HA 0.151 4.811 4.660 -0.000 0.000 0.301 329 W C 2.539 179.047 176.519 -0.018 0.000 1.205 329 W CA -0.188 57.145 57.345 -0.019 0.000 1.285 329 W CB -0.997 28.448 29.460 -0.025 0.000 1.133 329 W HN 0.205 nan 8.180 nan 0.000 0.521 330 R N 0.760 121.390 120.500 0.216 0.000 2.096 330 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 330 R C 2.198 178.549 176.300 0.085 0.000 1.139 330 R CA 2.413 58.583 56.100 0.117 0.000 0.952 330 R CB -0.709 29.643 30.300 0.087 0.000 0.854 330 R HN 0.023 nan 8.270 nan 0.000 0.436 331 A N 0.610 123.487 122.820 0.094 0.000 1.902 331 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 331 A C 2.389 179.946 177.584 -0.046 0.000 1.181 331 A CA 1.768 53.849 52.037 0.073 0.000 0.623 331 A CB -0.808 18.259 19.000 0.113 0.000 0.818 331 A HN 0.596 nan 8.150 nan 0.000 0.443 332 A N -0.712 122.119 122.820 0.018 0.000 1.898 332 A HA -0.061 4.258 4.320 -0.000 0.000 0.216 332 A C 2.238 179.787 177.584 -0.058 0.000 1.181 332 A CA 1.731 53.771 52.037 0.005 0.000 0.620 332 A CB -0.490 18.560 19.000 0.082 0.000 0.819 332 A HN 0.529 nan 8.150 nan 0.000 0.442 333 M N -0.665 118.914 119.600 -0.035 0.000 2.254 333 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 333 M C 2.027 178.296 176.300 -0.052 0.000 1.066 333 M CA 0.959 56.229 55.300 -0.050 0.000 1.123 333 M CB -0.406 32.174 32.600 -0.032 0.000 1.388 333 M HN 0.352 nan 8.290 nan 0.000 0.425 334 L N 0.280 121.479 121.223 -0.039 0.000 1.989 334 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 334 L C 2.590 179.426 176.870 -0.056 0.000 1.071 334 L CA 1.566 56.404 54.840 -0.004 0.000 0.749 334 L CB -0.722 41.388 42.059 0.084 0.000 0.890 334 L HN 0.298 nan 8.230 nan 0.000 0.431 335 K N 0.145 120.353 120.400 -0.321 0.000 2.074 335 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 335 K C 1.619 178.075 176.600 -0.241 0.000 1.048 335 K CA 2.043 58.003 56.287 -0.546 0.000 0.926 335 K CB -0.076 31.706 32.500 -1.198 0.000 0.713 335 K HN 0.236 nan 8.250 nan 0.000 0.444 336 D N 0.349 120.650 120.400 -0.165 0.000 2.219 336 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 336 D C 0.849 177.117 176.300 -0.054 0.000 0.970 336 D CA 0.762 54.712 54.000 -0.083 0.000 0.851 336 D CB -0.102 40.672 40.800 -0.044 0.000 0.943 336 D HN 0.298 nan 8.370 nan 0.000 0.488 337 N N 0.226 118.900 118.700 -0.043 0.000 2.268 337 N HA -0.033 4.707 4.740 -0.000 0.000 0.204 337 N C -0.131 175.376 175.510 -0.004 0.000 1.124 337 N CA 0.047 53.085 53.050 -0.020 0.000 0.838 337 N CB 0.793 39.272 38.487 -0.014 0.000 0.994 337 N HN -0.121 nan 8.380 nan 0.000 0.489 338 K N -0.172 120.227 120.400 -0.001 0.000 3.160 338 K HA -0.139 4.180 4.320 -0.000 0.000 0.280 338 K C 0.078 176.710 176.600 0.053 0.000 1.154 338 K CA 0.977 57.278 56.287 0.024 0.000 0.822 338 K CB -1.798 30.702 32.500 0.001 0.000 1.239 338 K HN 0.346 nan 8.250 nan 0.000 0.489 339 K N -0.328 120.119 120.400 0.079 0.000 2.106 339 K HA 0.481 4.801 4.320 -0.000 0.000 0.246 339 K C -2.499 174.200 176.600 0.164 0.000 0.987 339 K CA -2.666 53.673 56.287 0.087 0.000 0.904 339 K CB 0.423 32.964 32.500 0.068 0.000 1.071 339 K HN -0.030 nan 8.250 nan 0.000 0.453 340 P HA 0.046 nan 4.420 nan 0.000 0.266 340 P C -0.217 177.137 177.300 0.091 0.000 1.195 340 P CA 0.106 63.214 63.100 0.013 0.000 0.768 340 P CB 0.056 31.747 31.700 -0.014 0.000 0.838 341 F N -0.245 119.667 119.950 -0.062 0.000 3.051 341 F HA 0.394 4.921 4.527 -0.000 0.000 0.341 341 F C 0.827 176.566 175.800 -0.102 0.000 1.227 341 F CA -0.316 57.645 58.000 -0.065 0.000 1.030 341 F CB -1.203 37.772 39.000 -0.042 0.000 1.381 341 F HN -0.004 nan 8.300 nan 0.000 0.507 342 I N 1.180 121.497 120.570 -0.423 0.000 2.142 342 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 342 I C 2.720 178.651 176.117 -0.310 0.000 1.078 342 I CA 1.809 62.858 61.300 -0.419 0.000 1.343 342 I CB -0.323 37.339 38.000 -0.565 0.000 1.046 342 I HN 0.251 nan 8.210 nan 0.000 0.405 343 K N 1.049 121.217 120.400 -0.386 0.000 2.057 343 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 343 K C 1.982 178.548 176.600 -0.057 0.000 1.049 343 K CA 1.756 57.913 56.287 -0.217 0.000 0.931 343 K CB 0.069 32.489 32.500 -0.134 0.000 0.714 343 K HN 0.207 nan 8.250 nan 0.000 0.440 344 E N 0.280 120.477 120.200 -0.005 0.000 2.106 344 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 344 E C 1.794 178.447 176.600 0.089 0.000 0.984 344 E CA 1.243 57.679 56.400 0.060 0.000 0.806 344 E CB -0.171 29.590 29.700 0.101 0.000 0.750 344 E HN 0.417 nan 8.360 nan 0.000 0.458 345 A N 1.038 123.941 122.820 0.139 0.000 1.898 345 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 345 A C 2.356 179.987 177.584 0.079 0.000 1.181 345 A CA 1.717 53.847 52.037 0.154 0.000 0.620 345 A CB -0.813 18.346 19.000 0.266 0.000 0.819 345 A HN 0.283 nan 8.150 nan 0.000 0.442 346 A N -0.481 122.359 122.820 0.035 0.000 1.877 346 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 346 A C 2.272 179.872 177.584 0.025 0.000 1.186 346 A CA 1.817 53.866 52.037 0.020 0.000 0.620 346 A CB -0.572 18.426 19.000 -0.003 0.000 0.822 346 A HN 0.517 nan 8.150 nan 0.000 0.443 347 M N -0.574 119.041 119.600 0.024 0.000 2.082 347 M HA -0.229 4.251 4.480 -0.000 0.000 0.258 347 M C 2.582 178.896 176.300 0.023 0.000 1.069 347 M CA 1.640 56.954 55.300 0.024 0.000 1.102 347 M CB -0.521 32.093 32.600 0.025 0.000 1.336 347 M HN 0.519 nan 8.290 nan 0.000 0.404 348 A N 0.202 123.042 122.820 0.033 0.000 1.865 348 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 348 A C 2.231 179.830 177.584 0.024 0.000 1.191 348 A CA 1.862 53.917 52.037 0.030 0.000 0.623 348 A CB -0.701 18.331 19.000 0.053 0.000 0.826 348 A HN 0.332 nan 8.150 nan 0.000 0.444 349 K N -0.519 119.902 120.400 0.035 0.000 2.057 349 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 349 K C 1.970 178.586 176.600 0.026 0.000 1.049 349 K CA 1.669 57.976 56.287 0.034 0.000 0.931 349 K CB -0.556 31.969 32.500 0.042 0.000 0.714 349 K HN 0.368 nan 8.250 nan 0.000 0.440 350 L N 1.157 122.394 121.223 0.023 0.000 1.994 350 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 350 L C 2.334 179.209 176.870 0.008 0.000 1.071 350 L CA 2.392 57.242 54.840 0.016 0.000 0.745 350 L CB -1.015 41.054 42.059 0.016 0.000 0.892 350 L HN 0.194 nan 8.230 nan 0.000 0.431 351 A N -0.665 122.158 122.820 0.004 0.000 1.898 351 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 351 A C 2.416 179.994 177.584 -0.011 0.000 1.181 351 A CA 1.812 53.846 52.037 -0.005 0.000 0.620 351 A CB -1.185 17.808 19.000 -0.011 0.000 0.819 351 A HN 0.599 nan 8.150 nan 0.000 0.442 352 A N 0.311 123.125 122.820 -0.010 0.000 1.898 352 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 352 A C 2.516 180.097 177.584 -0.004 0.000 1.181 352 A CA 2.266 54.294 52.037 -0.015 0.000 0.620 352 A CB -0.911 18.079 19.000 -0.016 0.000 0.819 352 A HN 0.932 nan 8.150 nan 0.000 0.442 353 S N -0.082 115.621 115.700 0.006 0.000 2.368 353 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 353 S C 1.670 176.269 174.600 -0.001 0.000 1.029 353 S CA 1.311 59.515 58.200 0.007 0.000 0.988 353 S CB -0.481 62.729 63.200 0.016 0.000 0.838 353 S HN 0.658 nan 8.310 nan 0.000 0.462 354 E N 1.586 121.785 120.200 -0.002 0.000 2.152 354 E HA 0.054 4.404 4.350 -0.000 0.000 0.192 354 E C 2.368 178.970 176.600 0.004 0.000 0.983 354 E CA 0.800 57.199 56.400 -0.002 0.000 0.818 354 E CB -0.329 29.369 29.700 -0.004 0.000 0.758 354 E HN 0.712 nan 8.360 nan 0.000 0.467 355 A N 1.531 124.351 122.820 0.000 0.000 1.930 355 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 355 A C 2.386 179.979 177.584 0.015 0.000 1.175 355 A CA 1.471 53.509 52.037 0.002 0.000 0.627 355 A CB -0.481 18.511 19.000 -0.014 0.000 0.815 355 A HN 0.278 nan 8.150 nan 0.000 0.443 356 A N -1.047 121.780 122.820 0.011 0.000 1.902 356 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 356 A C 2.326 179.945 177.584 0.059 0.000 1.181 356 A CA 2.358 54.408 52.037 0.021 0.000 0.623 356 A CB -1.255 17.748 19.000 0.006 0.000 0.818 356 A HN 0.407 nan 8.150 nan 0.000 0.443 357 T N -0.002 114.581 114.554 0.049 0.000 2.737 357 T HA 0.014 4.364 4.350 -0.000 0.000 0.265 357 T C 2.267 177.070 174.700 0.171 0.000 1.038 357 T CA 1.644 63.796 62.100 0.087 0.000 1.144 357 T CB -0.472 68.405 68.868 0.015 0.000 0.866 357 T HN 0.595 nan 8.240 nan 0.000 0.434 358 A N 1.138 124.019 122.820 0.102 0.000 1.883 358 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 358 A C 2.269 179.934 177.584 0.134 0.000 1.186 358 A CA 1.460 53.556 52.037 0.099 0.000 0.624 358 A CB -0.845 18.179 19.000 0.040 0.000 0.822 358 A HN 0.543 nan 8.150 nan 0.000 0.444 359 I N 0.661 121.290 120.570 0.099 0.000 2.286 359 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 359 I C 2.841 179.029 176.117 0.117 0.000 1.115 359 I CA 1.581 62.933 61.300 0.087 0.000 1.392 359 I CB -0.249 37.778 38.000 0.045 0.000 1.065 359 I HN 0.520 nan 8.210 nan 0.000 0.418 360 S N -0.439 115.360 115.700 0.165 0.000 2.406 360 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 360 S C 2.126 176.818 174.600 0.154 0.000 1.020 360 S CA 0.881 59.200 58.200 0.198 0.000 0.965 360 S CB -0.685 62.679 63.200 0.272 0.000 0.798 360 S HN 0.511 nan 8.310 nan 0.000 0.488 361 H N 1.499 120.638 119.070 0.115 0.000 2.326 361 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 361 H C 1.942 177.210 175.328 -0.100 0.000 1.081 361 H CA 1.911 57.894 56.048 -0.109 0.000 1.334 361 H CB -0.229 29.584 29.762 0.084 0.000 1.385 361 H HN 0.369 nan 8.280 nan 0.000 0.504 362 Q N 0.212 120.103 119.800 0.151 0.000 2.230 362 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 362 Q C 2.412 178.417 176.000 0.008 0.000 0.963 362 Q CA 0.899 56.756 55.803 0.091 0.000 0.866 362 Q CB -0.316 28.496 28.738 0.123 0.000 0.931 362 Q HN 0.546 nan 8.270 nan 0.000 0.452 363 A N 1.037 123.861 122.820 0.008 0.000 1.877 363 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 363 A C 2.157 179.694 177.584 -0.078 0.000 1.186 363 A CA 0.995 53.032 52.037 -0.001 0.000 0.620 363 A CB -0.647 18.381 19.000 0.047 0.000 0.822 363 A HN 0.301 nan 8.150 nan 0.000 0.443 364 I N -0.830 119.647 120.570 -0.155 0.000 2.208 364 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 364 I C 2.809 178.803 176.117 -0.204 0.000 1.097 364 I CA 1.960 63.126 61.300 -0.225 0.000 1.363 364 I CB -0.318 37.456 38.000 -0.377 0.000 1.051 364 I HN 0.400 nan 8.210 nan 0.000 0.413 365 Q N 1.192 120.865 119.800 -0.213 0.000 2.079 365 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 365 Q C 2.050 178.019 176.000 -0.052 0.000 0.974 365 Q CA 1.721 57.442 55.803 -0.137 0.000 0.840 365 Q CB -0.243 28.439 28.738 -0.094 0.000 0.898 365 Q HN 0.492 nan 8.270 nan 0.000 0.430 366 I N -0.352 120.206 120.570 -0.020 0.000 2.361 366 I HA -0.256 3.913 4.170 -0.000 0.000 0.251 366 I C 1.378 177.530 176.117 0.059 0.000 1.133 366 I CA 0.596 61.925 61.300 0.047 0.000 1.413 366 I CB -0.086 37.962 38.000 0.081 0.000 1.073 366 I HN 0.214 nan 8.210 nan 0.000 0.424 367 L N 0.146 121.304 121.223 -0.108 0.000 2.395 367 L HA 0.130 4.470 4.340 -0.000 0.000 0.218 367 L C 1.538 178.301 176.870 -0.178 0.000 1.130 367 L CA 1.198 55.812 54.840 -0.375 0.000 0.826 367 L CB -1.153 40.582 42.059 -0.540 0.000 0.941 367 L HN 0.420 nan 8.230 nan 0.000 0.451 368 G N -0.607 108.144 108.800 -0.081 0.000 2.550 368 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.277 368 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.277 368 G C 1.062 175.923 174.900 -0.065 0.000 1.190 368 G CA 0.134 45.208 45.100 -0.044 0.000 0.971 368 G HN 0.415 nan 8.290 nan 0.000 0.559 369 G N -1.166 107.612 108.800 -0.037 0.000 2.442 369 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.219 369 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.219 369 G C 1.909 176.803 174.900 -0.010 0.000 1.141 369 G CA 2.124 47.210 45.100 -0.024 0.000 0.763 369 G HN 0.543 nan 8.290 nan 0.000 0.554 370 M N 1.184 120.750 119.600 -0.057 0.000 2.202 370 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 370 M C 2.734 178.955 176.300 -0.131 0.000 1.063 370 M CA 1.207 56.444 55.300 -0.105 0.000 1.097 370 M CB -1.525 30.953 32.600 -0.203 0.000 1.382 370 M HN 0.288 nan 8.290 nan 0.000 0.413 371 G N -2.257 106.454 108.800 -0.148 0.000 2.498 371 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 371 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 371 G C 1.289 176.165 174.900 -0.040 0.000 1.119 371 G CA 0.261 45.282 45.100 -0.133 0.000 0.766 371 G HN 0.466 nan 8.290 nan 0.000 0.552 372 Y N 0.527 120.743 120.300 -0.139 0.000 2.457 372 Y HA 0.356 4.905 4.550 -0.000 0.000 0.263 372 Y C 0.915 176.769 175.900 -0.076 0.000 1.164 372 Y CA -0.704 57.332 58.100 -0.106 0.000 1.274 372 Y CB 0.556 38.962 38.460 -0.090 0.000 1.097 372 Y HN 0.107 nan 8.280 nan 0.000 0.523 373 V N -2.401 117.486 119.914 -0.045 0.000 2.919 373 V HA 0.379 4.499 4.120 -0.000 0.000 0.316 373 V C 1.003 177.038 176.094 -0.098 0.000 1.077 373 V CA -0.027 62.230 62.300 -0.072 0.000 0.977 373 V CB 1.188 33.004 31.823 -0.011 0.000 1.039 373 V HN 0.183 nan 8.190 nan 0.000 0.441 374 T N -2.138 112.361 114.554 -0.091 0.000 3.113 374 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 374 T C 1.106 175.766 174.700 -0.068 0.000 1.143 374 T CA 0.920 62.967 62.100 -0.090 0.000 1.090 374 T CB -0.381 68.441 68.868 -0.077 0.000 0.922 374 T HN 0.753 nan 8.240 nan 0.000 0.521 375 E N 0.873 121.043 120.200 -0.051 0.000 2.204 375 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 375 E C 0.757 177.334 176.600 -0.039 0.000 0.990 375 E CA 0.780 57.160 56.400 -0.033 0.000 0.821 375 E CB -0.129 29.560 29.700 -0.017 0.000 0.750 375 E HN 0.539 nan 8.360 nan 0.000 0.477 376 M N 0.238 119.797 119.600 -0.068 0.000 2.598 376 M HA 0.219 4.699 4.480 -0.000 0.000 0.317 376 M C -1.871 174.351 176.300 -0.130 0.000 1.179 376 M CA -2.436 52.814 55.300 -0.082 0.000 0.936 376 M CB 1.364 33.895 32.600 -0.115 0.000 1.713 376 M HN -0.304 nan 8.290 nan 0.000 0.460 377 P HA 0.097 nan 4.420 nan 0.000 0.245 377 P C 0.806 177.767 177.300 -0.566 0.000 1.212 377 P CA 0.612 63.509 63.100 -0.339 0.000 0.774 377 P CB 0.053 31.599 31.700 -0.258 0.000 0.999 378 A N 1.800 124.452 122.820 -0.279 0.000 1.898 378 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 378 A C 2.225 179.725 177.584 -0.140 0.000 1.181 378 A CA 1.846 53.787 52.037 -0.161 0.000 0.620 378 A CB -0.948 17.998 19.000 -0.091 0.000 0.819 378 A HN 0.293 nan 8.150 nan 0.000 0.442 379 E N 0.380 120.487 120.200 -0.155 0.000 2.150 379 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 379 E C 1.954 178.513 176.600 -0.069 0.000 0.985 379 E CA 1.423 57.765 56.400 -0.097 0.000 0.814 379 E CB -0.482 29.121 29.700 -0.162 0.000 0.752 379 E HN 0.622 nan 8.360 nan 0.000 0.466 380 R N -0.128 120.268 120.500 -0.173 0.000 2.073 380 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 380 R C 2.097 178.361 176.300 -0.060 0.000 1.134 380 R CA 1.743 57.749 56.100 -0.157 0.000 0.952 380 R CB -0.330 29.832 30.300 -0.229 0.000 0.850 380 R HN 0.343 nan 8.270 nan 0.000 0.433 381 H N -0.935 118.140 119.070 0.007 0.000 2.387 381 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 381 H C 1.768 177.144 175.328 0.079 0.000 1.099 381 H CA 1.570 57.632 56.048 0.023 0.000 1.315 381 H CB -0.775 29.001 29.762 0.023 0.000 1.380 381 H HN 0.309 nan 8.280 nan 0.000 0.513 382 Y N 2.127 122.464 120.300 0.063 0.000 2.165 382 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 382 Y C 2.522 178.423 175.900 0.002 0.000 1.155 382 Y CA 1.450 59.568 58.100 0.031 0.000 1.164 382 Y CB -0.091 38.375 38.460 0.010 0.000 0.978 382 Y HN 0.003 nan 8.280 nan 0.000 0.513 383 R N -0.377 120.134 120.500 0.019 0.000 2.092 383 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 383 R C 1.706 177.948 176.300 -0.095 0.000 1.119 383 R CA 1.407 57.454 56.100 -0.089 0.000 0.970 383 R CB -0.273 29.990 30.300 -0.062 0.000 0.864 383 R HN 0.333 nan 8.270 nan 0.000 0.440 384 D N 0.722 121.099 120.400 -0.038 0.000 2.123 384 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 384 D C 1.822 178.087 176.300 -0.058 0.000 0.976 384 D CA 1.358 55.335 54.000 -0.039 0.000 0.831 384 D CB -0.257 40.553 40.800 0.016 0.000 0.974 384 D HN 0.187 nan 8.370 nan 0.000 0.469 385 A N 0.838 123.640 122.820 -0.030 0.000 1.978 385 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 385 A C 2.147 179.670 177.584 -0.101 0.000 1.170 385 A CA 1.605 53.620 52.037 -0.037 0.000 0.636 385 A CB -0.417 18.592 19.000 0.015 0.000 0.810 385 A HN 0.038 nan 8.150 nan 0.000 0.448 386 R N -0.354 120.050 120.500 -0.161 0.000 2.120 386 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 386 R C 1.665 177.837 176.300 -0.214 0.000 1.123 386 R CA 1.509 57.487 56.100 -0.203 0.000 0.975 386 R CB -0.774 29.370 30.300 -0.260 0.000 0.866 386 R HN 0.449 nan 8.270 nan 0.000 0.446 387 I N 0.753 121.161 120.570 -0.270 0.000 2.394 387 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 387 I C 1.686 177.522 176.117 -0.469 0.000 1.136 387 I CA 1.984 63.007 61.300 -0.462 0.000 1.425 387 I CB -0.679 36.919 38.000 -0.670 0.000 1.079 387 I HN 0.449 nan 8.210 nan 0.000 0.425 388 T N -2.627 111.798 114.554 -0.216 0.000 2.977 388 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 388 T C 1.528 176.238 174.700 0.017 0.000 1.105 388 T CA 1.411 63.512 62.100 0.001 0.000 1.116 388 T CB -0.591 68.305 68.868 0.047 0.000 0.878 388 T HN 0.513 nan 8.240 nan 0.000 0.509 389 E N 0.058 120.226 120.200 -0.054 0.000 2.478 389 E HA 0.254 4.604 4.350 -0.000 0.000 0.194 389 E C 1.460 178.037 176.600 -0.037 0.000 1.045 389 E CA 0.224 56.603 56.400 -0.035 0.000 0.868 389 E CB 0.041 29.708 29.700 -0.055 0.000 0.885 389 E HN 0.621 nan 8.360 nan 0.000 0.505 390 I N -0.404 120.125 120.570 -0.067 0.000 3.345 390 I HA 0.030 4.200 4.170 -0.000 0.000 0.258 390 I C 1.118 177.251 176.117 0.028 0.000 1.134 390 I CA -0.233 61.019 61.300 -0.079 0.000 1.457 390 I CB 0.103 37.988 38.000 -0.192 0.000 1.425 390 I HN 0.015 nan 8.210 nan 0.000 0.461 391 Y N 1.578 121.828 120.300 -0.084 0.000 2.300 391 Y HA 0.315 4.865 4.550 -0.000 0.000 0.328 391 Y C 0.174 176.056 175.900 -0.030 0.000 1.270 391 Y CA -1.092 56.970 58.100 -0.063 0.000 1.352 391 Y CB 0.382 38.813 38.460 -0.048 0.000 1.286 391 Y HN 0.192 nan 8.280 nan 0.000 0.536 392 E N 0.703 120.953 120.200 0.084 0.000 2.476 392 E HA -0.169 4.181 4.350 -0.000 0.000 0.251 392 E C 0.182 176.793 176.600 0.018 0.000 1.130 392 E CA 0.866 57.253 56.400 -0.021 0.000 0.736 392 E CB -1.817 27.807 29.700 -0.127 0.000 1.298 392 E HN 1.294 nan 8.360 nan 0.000 0.400 393 G N 0.404 109.230 108.800 0.043 0.000 3.439 393 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 393 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 393 G C 0.183 175.105 174.900 0.038 0.000 1.075 393 G CA -0.188 44.932 45.100 0.033 0.000 0.926 393 G HN 0.567 nan 8.290 nan 0.000 0.485 394 T N 0.499 115.068 114.554 0.024 0.000 2.855 394 T HA 0.486 4.836 4.350 -0.000 0.000 0.314 394 T C 1.923 176.632 174.700 0.014 0.000 1.077 394 T CA 0.664 62.770 62.100 0.010 0.000 1.095 394 T CB 1.249 70.114 68.868 -0.005 0.000 0.987 394 T HN 1.142 nan 8.240 nan 0.000 0.546 395 S N 1.275 116.978 115.700 0.006 0.000 2.387 395 S HA -0.155 4.315 4.470 -0.000 0.000 0.230 395 S C 1.927 176.534 174.600 0.011 0.000 1.035 395 S CA 1.717 59.922 58.200 0.007 0.000 1.014 395 S CB -0.502 62.697 63.200 -0.002 0.000 0.836 395 S HN 0.837 nan 8.310 nan 0.000 0.466 396 E N 0.939 121.144 120.200 0.009 0.000 2.047 396 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 396 E C 1.999 178.612 176.600 0.021 0.000 0.987 396 E CA 0.605 57.013 56.400 0.012 0.000 0.799 396 E CB -0.281 29.425 29.700 0.009 0.000 0.752 396 E HN 0.295 nan 8.360 nan 0.000 0.449 397 I N 1.273 121.857 120.570 0.024 0.000 2.226 397 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 397 I C 2.049 178.187 176.117 0.035 0.000 1.100 397 I CA 1.328 62.648 61.300 0.033 0.000 1.374 397 I CB -1.161 36.860 38.000 0.036 0.000 1.057 397 I HN 0.159 nan 8.210 nan 0.000 0.413 398 Q N 0.578 120.395 119.800 0.029 0.000 2.061 398 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 398 Q C 2.377 178.398 176.000 0.035 0.000 0.984 398 Q CA 1.505 57.326 55.803 0.030 0.000 0.846 398 Q CB -0.563 28.190 28.738 0.025 0.000 0.902 398 Q HN 0.529 nan 8.270 nan 0.000 0.421 399 R N 0.248 120.766 120.500 0.030 0.000 2.105 399 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 399 R C 2.553 178.878 176.300 0.041 0.000 1.135 399 R CA 0.942 57.061 56.100 0.032 0.000 0.967 399 R CB -0.453 29.861 30.300 0.023 0.000 0.861 399 R HN 0.215 nan 8.270 nan 0.000 0.442 400 L N 0.161 121.409 121.223 0.041 0.000 2.042 400 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 400 L C 2.391 179.304 176.870 0.071 0.000 1.076 400 L CA 1.081 55.949 54.840 0.047 0.000 0.749 400 L CB -0.480 41.605 42.059 0.042 0.000 0.893 400 L HN 0.044 nan 8.230 nan 0.000 0.432 401 V N 0.134 120.099 119.914 0.084 0.000 2.307 401 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 401 V C 2.310 178.516 176.094 0.187 0.000 1.045 401 V CA 1.877 64.261 62.300 0.140 0.000 1.024 401 V CB -0.309 31.569 31.823 0.093 0.000 0.651 401 V HN 0.292 nan 8.190 nan 0.000 0.449 402 I N 0.541 121.175 120.570 0.106 0.000 2.163 402 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 402 I C 2.682 178.870 176.117 0.119 0.000 1.085 402 I CA 1.587 62.947 61.300 0.098 0.000 1.347 402 I CB -0.645 37.390 38.000 0.058 0.000 1.044 402 I HN 0.277 nan 8.210 nan 0.000 0.408 403 A N 0.945 123.818 122.820 0.087 0.000 1.883 403 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 403 A C 2.464 180.091 177.584 0.071 0.000 1.186 403 A CA 2.084 54.162 52.037 0.068 0.000 0.624 403 A CB -1.580 17.444 19.000 0.041 0.000 0.822 403 A HN 0.470 nan 8.150 nan 0.000 0.444 404 G N -1.226 107.614 108.800 0.067 0.000 2.446 404 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 404 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 404 G C 1.401 176.269 174.900 -0.053 0.000 1.168 404 G CA 1.430 46.526 45.100 -0.007 0.000 0.771 404 G HN 0.708 nan 8.290 nan 0.000 0.551 405 H N -0.723 118.365 119.070 0.031 0.000 2.428 405 H HA 0.104 4.660 4.556 -0.000 0.000 0.296 405 H C 2.277 177.638 175.328 0.055 0.000 1.062 405 H CA 0.899 56.965 56.048 0.030 0.000 1.350 405 H CB -0.130 29.641 29.762 0.015 0.000 1.403 405 H HN 0.280 nan 8.280 nan 0.000 0.533 406 L N 0.319 121.653 121.223 0.184 0.000 1.989 406 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 406 L C 1.887 178.903 176.870 0.243 0.000 1.071 406 L CA 1.547 56.505 54.840 0.196 0.000 0.749 406 L CB -0.581 41.582 42.059 0.173 0.000 0.890 406 L HN 0.262 nan 8.230 nan 0.000 0.431 407 L N -1.062 120.252 121.223 0.151 0.000 2.017 407 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 407 L C 2.792 179.736 176.870 0.123 0.000 1.073 407 L CA 1.419 56.336 54.840 0.128 0.000 0.745 407 L CB -0.554 41.530 42.059 0.041 0.000 0.894 407 L HN 0.246 nan 8.230 nan 0.000 0.432 408 R N -0.045 120.487 120.500 0.053 0.000 2.103 408 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 408 R C 2.650 178.979 176.300 0.047 0.000 1.142 408 R CA 1.881 57.994 56.100 0.021 0.000 0.960 408 R CB -0.428 29.842 30.300 -0.049 0.000 0.858 408 R HN 0.509 nan 8.270 nan 0.000 0.439 409 S N -0.414 115.324 115.700 0.062 0.000 2.382 409 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 409 S C 1.863 176.420 174.600 -0.070 0.000 1.027 409 S CA 1.018 59.212 58.200 -0.010 0.000 0.991 409 S CB -0.468 62.707 63.200 -0.042 0.000 0.823 409 S HN 0.358 nan 8.310 nan 0.000 0.469 410 Y N 1.887 122.192 120.300 0.009 0.000 2.220 410 Y HA 0.142 4.691 4.550 -0.000 0.000 0.291 410 Y C 2.919 178.820 175.900 0.001 0.000 1.129 410 Y CA 1.347 59.451 58.100 0.006 0.000 1.161 410 Y CB -0.212 38.251 38.460 0.005 0.000 0.997 410 Y HN 0.191 nan 8.280 nan 0.000 0.522 411 R N -0.232 120.354 120.500 0.142 0.000 2.075 411 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 411 R C 2.539 178.862 176.300 0.038 0.000 1.126 411 R CA 1.560 57.705 56.100 0.075 0.000 0.963 411 R CB -0.532 29.798 30.300 0.050 0.000 0.858 411 R HN 0.375 nan 8.270 nan 0.000 0.435 412 S N 0.902 116.615 115.700 0.022 0.000 2.348 412 S HA -0.023 4.447 4.470 -0.000 0.000 0.221 412 S C 1.258 175.857 174.600 -0.002 0.000 1.033 412 S CA 0.620 58.823 58.200 0.005 0.000 1.010 412 S CB -0.245 62.953 63.200 -0.003 0.000 0.891 412 S HN 0.318 nan 8.310 nan 0.000 0.442 413 A N 0.000 122.810 122.820 -0.017 0.000 2.254 413 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 413 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 413 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 413 A HN 0.000 nan 8.150 nan 0.000 0.486