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_D 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 AAVVFASTDX XXXXKSISAF 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 0.000 176.833 176.870 -0.062 0.000 1.165 34 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 34 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 35 P HA -0.009 nan 4.420 nan 0.000 0.267 35 P C 0.720 178.041 177.300 0.035 0.000 1.201 35 P CA 0.014 63.092 63.100 -0.038 0.000 0.775 35 P CB 0.807 32.478 31.700 -0.048 0.000 0.854 36 E N 0.979 121.197 120.200 0.031 0.000 2.114 36 E HA -0.248 4.101 4.350 -0.001 0.000 0.199 36 E C 1.708 178.335 176.600 0.045 0.000 1.008 36 E CA 2.221 58.641 56.400 0.033 0.000 0.810 36 E CB -1.362 28.351 29.700 0.021 0.000 0.739 36 E HN 0.788 nan 8.360 nan 0.000 0.456 37 T N -2.411 112.183 114.554 0.067 0.000 2.821 37 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 37 T C 1.788 176.489 174.700 0.002 0.000 1.046 37 T CA 1.739 63.861 62.100 0.037 0.000 1.139 37 T CB -0.813 68.081 68.868 0.042 0.000 0.871 37 T HN 0.610 nan 8.240 nan 0.000 0.454 38 H N 1.241 120.274 119.070 -0.062 0.000 2.462 38 H HA 0.233 4.788 4.556 -0.001 0.000 0.292 38 H C 3.006 178.298 175.328 -0.060 0.000 1.049 38 H CA 1.496 57.492 56.048 -0.086 0.000 1.334 38 H CB -0.712 28.961 29.762 -0.149 0.000 1.404 38 H HN 0.659 nan 8.280 nan 0.000 0.544 39 Q N 0.628 120.472 119.800 0.074 0.000 2.079 39 Q HA -0.025 4.314 4.340 -0.001 0.000 0.200 39 Q C 2.203 178.220 176.000 0.028 0.000 0.974 39 Q CA 1.621 57.452 55.803 0.047 0.000 0.840 39 Q CB -0.571 28.192 28.738 0.042 0.000 0.898 39 Q HN 0.525 nan 8.270 nan 0.000 0.430 40 M N -0.381 119.227 119.600 0.014 0.000 2.254 40 M HA 0.026 4.506 4.480 -0.001 0.000 0.265 40 M C 2.330 178.623 176.300 -0.011 0.000 1.066 40 M CA 1.228 56.530 55.300 0.003 0.000 1.123 40 M CB 0.010 32.608 32.600 -0.004 0.000 1.388 40 M HN 0.485 nan 8.290 nan 0.000 0.425 41 L N 0.600 121.800 121.223 -0.039 0.000 2.027 41 L HA -0.137 4.202 4.340 -0.001 0.000 0.206 41 L C 2.125 178.983 176.870 -0.019 0.000 1.074 41 L CA 1.605 56.410 54.840 -0.058 0.000 0.745 41 L CB -0.665 41.313 42.059 -0.136 0.000 0.898 41 L HN 0.255 nan 8.230 nan 0.000 0.433 42 L N -0.796 120.428 121.223 0.002 0.000 2.012 42 L HA -0.285 4.054 4.340 -0.001 0.000 0.210 42 L C 2.631 179.530 176.870 0.049 0.000 1.073 42 L CA 1.902 56.764 54.840 0.036 0.000 0.748 42 L CB -0.352 41.744 42.059 0.062 0.000 0.891 42 L HN 0.465 nan 8.230 nan 0.000 0.431 43 Q N -0.505 119.320 119.800 0.042 0.000 2.084 43 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 43 Q C 1.996 178.029 176.000 0.056 0.000 0.978 43 Q CA 2.647 58.478 55.803 0.047 0.000 0.844 43 Q CB -0.504 28.256 28.738 0.036 0.000 0.898 43 Q HN 0.512 nan 8.270 nan 0.000 0.426 44 T N -0.432 114.148 114.554 0.043 0.000 2.635 44 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 44 T C 1.927 176.686 174.700 0.098 0.000 1.040 44 T CA 1.530 63.663 62.100 0.054 0.000 1.156 44 T CB -0.743 68.135 68.868 0.016 0.000 0.863 44 T HN 0.402 nan 8.240 nan 0.000 0.430 45 C N 0.734 120.080 119.300 0.076 0.000 2.446 45 C HA 0.029 4.488 4.460 -0.001 0.000 0.277 45 C C 2.868 177.963 174.990 0.175 0.000 1.275 45 C CA 0.448 59.536 59.018 0.116 0.000 1.727 45 C CB -0.964 26.812 27.740 0.059 0.000 2.010 45 C HN 0.540 nan 8.230 nan 0.000 0.486 46 R N 1.195 121.773 120.500 0.130 0.000 2.083 46 R HA -0.148 4.192 4.340 -0.001 0.000 0.237 46 R C 1.684 178.066 176.300 0.137 0.000 1.137 46 R CA 2.145 58.325 56.100 0.134 0.000 0.951 46 R CB -0.396 29.961 30.300 0.094 0.000 0.851 46 R HN 0.450 nan 8.270 nan 0.000 0.434 47 D N -0.378 120.092 120.400 0.118 0.000 2.149 47 D HA -0.191 4.448 4.640 -0.001 0.000 0.198 47 D C 1.525 177.902 176.300 0.129 0.000 0.990 47 D CA 1.117 55.177 54.000 0.100 0.000 0.839 47 D CB -0.270 40.581 40.800 0.086 0.000 0.948 47 D HN 0.239 nan 8.370 nan 0.000 0.460 48 F N 1.432 121.409 119.950 0.046 0.000 2.113 48 F HA -0.061 4.466 4.527 -0.001 0.000 0.297 48 F C 2.213 178.054 175.800 0.068 0.000 1.103 48 F CA 1.471 59.497 58.000 0.044 0.000 1.248 48 F CB -0.249 38.767 39.000 0.027 0.000 0.999 48 F HN -0.061 nan 8.300 nan 0.000 0.475 49 A N 0.180 123.102 122.820 0.170 0.000 1.883 49 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 49 A C 2.094 179.796 177.584 0.197 0.000 1.186 49 A CA 2.057 54.160 52.037 0.110 0.000 0.624 49 A CB -1.013 18.114 19.000 0.211 0.000 0.822 49 A HN 0.559 nan 8.150 nan 0.000 0.444 50 E N -0.731 119.607 120.200 0.230 0.000 2.077 50 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 50 E C 2.140 178.768 176.600 0.047 0.000 0.989 50 E CA 1.521 58.019 56.400 0.162 0.000 0.800 50 E CB -0.082 29.614 29.700 -0.006 0.000 0.746 50 E HN 0.664 nan 8.360 nan 0.000 0.452 51 K N 0.206 120.577 120.400 -0.049 0.000 2.076 51 K HA -0.114 4.206 4.320 -0.001 0.000 0.204 51 K C 1.581 178.076 176.600 -0.174 0.000 1.051 51 K CA 1.089 57.316 56.287 -0.100 0.000 0.949 51 K CB 0.360 32.796 32.500 -0.107 0.000 0.726 51 K HN -0.027 nan 8.250 nan 0.000 0.443 52 E N -0.256 119.726 120.200 -0.364 0.000 2.372 52 E HA 0.056 4.405 4.350 -0.001 0.000 0.201 52 E C 1.915 178.330 176.600 -0.307 0.000 0.938 52 E CA 0.282 56.407 56.400 -0.459 0.000 0.944 52 E CB 0.499 29.575 29.700 -1.039 0.000 0.937 52 E HN 0.268 nan 8.360 nan 0.000 0.495 53 L N -0.757 120.314 121.223 -0.255 0.000 2.349 53 L HA 0.164 4.504 4.340 -0.001 0.000 0.200 53 L C 2.205 178.997 176.870 -0.131 0.000 1.064 53 L CA 0.221 54.956 54.840 -0.175 0.000 0.821 53 L CB -0.344 41.607 42.059 -0.180 0.000 1.027 53 L HN -0.051 nan 8.230 nan 0.000 0.476 54 F N 1.271 121.176 119.950 -0.074 0.000 2.120 54 F HA -0.166 4.361 4.527 -0.001 0.000 0.300 54 F C -0.148 175.629 175.800 -0.038 0.000 1.095 54 F CA 1.865 59.843 58.000 -0.037 0.000 1.249 54 F CB -1.619 37.364 39.000 -0.028 0.000 0.995 54 F HN 0.145 nan 8.300 nan 0.000 0.480 55 P HA -0.107 nan 4.420 nan 0.000 0.221 55 P C 1.472 178.778 177.300 0.010 0.000 1.150 55 P CA 1.335 64.465 63.100 0.050 0.000 0.800 55 P CB -0.271 31.439 31.700 0.016 0.000 0.787 56 I N -5.302 115.256 120.570 -0.020 0.000 3.783 56 I HA 0.295 4.465 4.170 -0.001 0.000 0.310 56 I C 1.905 177.994 176.117 -0.046 0.000 1.274 56 I CA 0.243 61.522 61.300 -0.036 0.000 1.294 56 I CB -0.621 37.348 38.000 -0.051 0.000 1.051 56 I HN -0.250 nan 8.210 nan 0.000 0.435 57 A N 2.187 124.973 122.820 -0.056 0.000 1.892 57 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 57 A C 2.598 180.147 177.584 -0.058 0.000 1.188 57 A CA 2.439 54.432 52.037 -0.074 0.000 0.631 57 A CB -1.042 17.899 19.000 -0.098 0.000 0.822 57 A HN 0.606 nan 8.150 nan 0.000 0.447 58 A N -1.036 121.760 122.820 -0.039 0.000 1.902 58 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 58 A C 2.239 179.795 177.584 -0.047 0.000 1.181 58 A CA 1.890 53.899 52.037 -0.045 0.000 0.623 58 A CB -0.589 18.394 19.000 -0.030 0.000 0.818 58 A HN 0.703 nan 8.150 nan 0.000 0.443 59 Q N -0.231 119.548 119.800 -0.035 0.000 2.079 59 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 59 Q C 1.970 177.951 176.000 -0.032 0.000 0.974 59 Q CA 1.807 57.594 55.803 -0.027 0.000 0.840 59 Q CB -0.227 28.501 28.738 -0.016 0.000 0.898 59 Q HN 0.370 nan 8.270 nan 0.000 0.430 60 V N 1.688 121.578 119.914 -0.041 0.000 2.282 60 V HA -0.304 3.815 4.120 -0.001 0.000 0.249 60 V C 2.032 178.083 176.094 -0.072 0.000 1.057 60 V CA 2.372 64.646 62.300 -0.044 0.000 1.032 60 V CB -0.753 31.035 31.823 -0.058 0.000 0.645 60 V HN 0.567 nan 8.190 nan 0.000 0.447 61 D N -0.336 120.007 120.400 -0.096 0.000 2.097 61 D HA -0.218 4.422 4.640 -0.001 0.000 0.197 61 D C 2.240 178.418 176.300 -0.203 0.000 0.984 61 D CA 1.672 55.581 54.000 -0.152 0.000 0.826 61 D CB -0.210 40.516 40.800 -0.123 0.000 0.973 61 D HN 0.356 nan 8.370 nan 0.000 0.460 62 K N -0.052 120.278 120.400 -0.117 0.000 2.026 62 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 62 K C 1.572 178.161 176.600 -0.017 0.000 1.048 62 K CA 1.409 57.650 56.287 -0.076 0.000 0.929 62 K CB 0.020 32.497 32.500 -0.039 0.000 0.713 62 K HN 0.226 nan 8.250 nan 0.000 0.439 63 E N -0.649 119.557 120.200 0.009 0.000 2.479 63 E HA 0.002 4.352 4.350 -0.001 0.000 0.193 63 E C -0.767 175.956 176.600 0.204 0.000 1.049 63 E CA -0.059 56.401 56.400 0.099 0.000 0.870 63 E CB 0.208 29.940 29.700 0.053 0.000 0.944 63 E HN 0.360 nan 8.360 nan 0.000 0.492 64 H N -0.282 118.785 119.070 -0.006 0.000 2.748 64 H HA -0.173 4.382 4.556 -0.001 0.000 0.322 64 H C -0.676 174.665 175.328 0.022 0.000 1.208 64 H CA 0.158 56.208 56.048 0.003 0.000 1.151 64 H CB -1.548 28.204 29.762 -0.017 0.000 1.505 64 H HN 0.106 nan 8.280 nan 0.000 0.429 65 L N 1.038 122.325 121.223 0.106 0.000 2.298 65 L HA 0.369 4.708 4.340 -0.001 0.000 0.284 65 L C -0.243 176.702 176.870 0.126 0.000 1.013 65 L CA -0.696 54.209 54.840 0.109 0.000 0.824 65 L CB 0.653 42.749 42.059 0.063 0.000 1.221 65 L HN 0.161 nan 8.230 nan 0.000 0.418 66 F N 8.319 128.292 119.950 0.038 0.000 2.578 66 F HA 0.353 4.879 4.527 -0.001 0.000 0.381 66 F C -1.466 174.361 175.800 0.045 0.000 1.069 66 F CA -1.490 56.540 58.000 0.049 0.000 1.231 66 F CB 0.514 39.551 39.000 0.062 0.000 1.086 66 F HN 0.500 nan 8.300 nan 0.000 0.564 67 P HA 0.133 nan 4.420 nan 0.000 0.225 67 P C 0.212 177.270 177.300 -0.403 0.000 1.768 67 P CA 0.286 63.157 63.100 -0.381 0.000 0.943 67 P CB 0.128 31.647 31.700 -0.302 0.000 1.936 68 A N 2.234 124.948 122.820 -0.177 0.000 1.908 68 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 68 A C 2.260 179.884 177.584 0.068 0.000 1.181 68 A CA 2.049 54.154 52.037 0.113 0.000 0.627 68 A CB -1.193 18.027 19.000 0.367 0.000 0.818 68 A HN 0.376 nan 8.150 nan 0.000 0.445 69 A N -1.228 121.618 122.820 0.043 0.000 1.930 69 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 69 A C 2.076 179.695 177.584 0.058 0.000 1.175 69 A CA 1.777 53.845 52.037 0.051 0.000 0.627 69 A CB -0.407 18.616 19.000 0.040 0.000 0.815 69 A HN 0.534 nan 8.150 nan 0.000 0.443 70 Q N -0.533 119.289 119.800 0.037 0.000 2.123 70 Q HA -0.007 4.332 4.340 -0.001 0.000 0.199 70 Q C 2.006 178.086 176.000 0.133 0.000 0.966 70 Q CA 1.367 57.240 55.803 0.117 0.000 0.845 70 Q CB -0.491 28.285 28.738 0.063 0.000 0.907 70 Q HN 0.416 nan 8.270 nan 0.000 0.439 71 V N 0.916 120.842 119.914 0.020 0.000 2.343 71 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 71 V C 2.169 178.293 176.094 0.050 0.000 1.051 71 V CA 1.878 64.190 62.300 0.020 0.000 1.036 71 V CB -0.468 31.345 31.823 -0.016 0.000 0.654 71 V HN 0.268 nan 8.190 nan 0.000 0.451 72 K N 0.926 121.366 120.400 0.065 0.000 2.057 72 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 72 K C 2.035 178.660 176.600 0.042 0.000 1.049 72 K CA 1.682 58.003 56.287 0.056 0.000 0.931 72 K CB -0.364 32.173 32.500 0.062 0.000 0.714 72 K HN 0.408 nan 8.250 nan 0.000 0.440 73 K N -0.200 120.245 120.400 0.075 0.000 2.026 73 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 73 K C 2.263 178.827 176.600 -0.060 0.000 1.048 73 K CA 1.993 58.329 56.287 0.082 0.000 0.929 73 K CB -0.220 32.433 32.500 0.255 0.000 0.713 73 K HN 0.173 nan 8.250 nan 0.000 0.439 74 M N 0.217 119.740 119.600 -0.128 0.000 2.108 74 M HA -0.143 4.337 4.480 -0.001 0.000 0.261 74 M C 2.353 178.566 176.300 -0.145 0.000 1.066 74 M CA 1.785 56.913 55.300 -0.286 0.000 1.107 74 M CB -0.745 31.737 32.600 -0.196 0.000 1.356 74 M HN 0.374 nan 8.290 nan 0.000 0.406 75 G N 0.116 108.883 108.800 -0.055 0.000 2.529 75 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 75 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 75 G C 1.502 176.382 174.900 -0.035 0.000 1.177 75 G CA 1.214 46.301 45.100 -0.021 0.000 0.773 75 G HN 0.580 nan 8.290 nan 0.000 0.573 76 G N 0.332 109.110 108.800 -0.036 0.000 2.448 76 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.219 76 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.219 76 G C 1.642 176.510 174.900 -0.053 0.000 1.127 76 G CA 0.539 45.620 45.100 -0.032 0.000 0.766 76 G HN 0.446 nan 8.290 nan 0.000 0.552 77 L N 0.071 121.234 121.223 -0.100 0.000 2.591 77 L HA 0.256 4.595 4.340 -0.001 0.000 0.228 77 L C 2.047 178.858 176.870 -0.099 0.000 1.133 77 L CA 0.472 55.240 54.840 -0.119 0.000 0.880 77 L CB 0.136 42.065 42.059 -0.218 0.000 1.033 77 L HN 0.372 nan 8.230 nan 0.000 0.450 78 G N -0.237 108.518 108.800 -0.076 0.000 2.157 78 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.248 78 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.248 78 G C 0.760 175.627 174.900 -0.055 0.000 0.979 78 G CA 0.261 45.329 45.100 -0.054 0.000 0.650 78 G HN 0.303 nan 8.290 nan 0.000 0.529 79 L N -0.107 121.070 121.223 -0.078 0.000 2.418 79 L HA 0.260 4.599 4.340 -0.001 0.000 0.218 79 L C 2.483 179.349 176.870 -0.008 0.000 1.125 79 L CA 0.666 55.470 54.840 -0.061 0.000 0.835 79 L CB -0.171 41.813 42.059 -0.126 0.000 0.953 79 L HN 0.311 nan 8.230 nan 0.000 0.454 80 L N -0.349 120.875 121.223 0.001 0.000 2.591 80 L HA 0.198 4.538 4.340 -0.001 0.000 0.228 80 L C 0.865 177.762 176.870 0.046 0.000 1.133 80 L CA -0.026 54.841 54.840 0.046 0.000 0.880 80 L CB -0.162 41.939 42.059 0.070 0.000 1.033 80 L HN 0.145 nan 8.230 nan 0.000 0.450 81 A N -0.529 122.297 122.820 0.011 0.000 3.453 81 A HA 0.419 4.739 4.320 -0.001 0.000 0.262 81 A C 0.963 178.524 177.584 -0.038 0.000 1.026 81 A CA -0.407 51.629 52.037 -0.001 0.000 0.938 81 A CB 0.314 19.339 19.000 0.041 0.000 1.246 81 A HN 0.072 nan 8.150 nan 0.000 0.546 82 M N -0.645 118.904 119.600 -0.085 0.000 2.236 82 M HA -0.031 4.448 4.480 -0.001 0.000 0.266 82 M C 1.050 177.309 176.300 -0.070 0.000 1.070 82 M CA 1.448 56.700 55.300 -0.079 0.000 1.137 82 M CB -0.125 32.428 32.600 -0.079 0.000 1.378 82 M HN 0.598 nan 8.290 nan 0.000 0.426 83 D N 0.503 120.853 120.400 -0.084 0.000 2.358 83 D HA 0.121 4.761 4.640 -0.001 0.000 0.224 83 D C -0.509 175.779 176.300 -0.020 0.000 1.123 83 D CA 0.061 54.050 54.000 -0.017 0.000 0.833 83 D CB 0.431 41.277 40.800 0.077 0.000 0.946 83 D HN -0.091 nan 8.370 nan 0.000 0.505 84 V N 2.035 121.934 119.914 -0.025 0.000 2.465 84 V HA 0.348 4.468 4.120 -0.001 0.000 0.279 84 V C -1.994 174.094 176.094 -0.010 0.000 1.045 84 V CA -1.796 60.496 62.300 -0.013 0.000 0.938 84 V CB 1.408 33.234 31.823 0.005 0.000 0.986 84 V HN 0.065 nan 8.190 nan 0.000 0.467 85 P HA 0.106 nan 4.420 nan 0.000 0.266 85 P C 0.689 177.988 177.300 -0.002 0.000 1.195 85 P CA 0.070 63.166 63.100 -0.008 0.000 0.768 85 P CB 0.651 32.346 31.700 -0.008 0.000 0.838 86 E N 1.926 122.123 120.200 -0.004 0.000 2.130 86 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 86 E C 1.580 178.182 176.600 0.004 0.000 0.998 86 E CA 1.610 58.009 56.400 -0.002 0.000 0.806 86 E CB -0.100 29.597 29.700 -0.006 0.000 0.738 86 E HN 0.672 nan 8.360 nan 0.000 0.459 87 E N 0.631 120.834 120.200 0.004 0.000 2.333 87 E HA -0.163 4.186 4.350 -0.001 0.000 0.198 87 E C 1.617 178.226 176.600 0.014 0.000 1.007 87 E CA 0.869 57.273 56.400 0.007 0.000 0.845 87 E CB -0.136 29.567 29.700 0.005 0.000 0.766 87 E HN 0.270 nan 8.360 nan 0.000 0.507 88 L N -0.152 121.082 121.223 0.018 0.000 2.607 88 L HA 0.332 4.671 4.340 -0.001 0.000 0.228 88 L C 1.139 178.031 176.870 0.038 0.000 1.123 88 L CA 0.294 55.152 54.840 0.031 0.000 0.890 88 L CB 0.428 42.506 42.059 0.032 0.000 1.103 88 L HN 0.486 nan 8.230 nan 0.000 0.468 89 G N -0.203 108.612 108.800 0.026 0.000 2.134 89 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.209 89 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.209 89 G C 0.400 175.313 174.900 0.022 0.000 0.993 89 G CA -0.226 44.889 45.100 0.024 0.000 0.669 89 G HN 0.473 nan 8.290 nan 0.000 0.519 90 G N -1.310 107.499 108.800 0.016 0.000 2.557 90 G HA2 0.732 4.692 3.960 -0.001 0.000 0.302 90 G HA3 0.732 4.692 3.960 -0.001 0.000 0.302 90 G C 1.165 176.060 174.900 -0.009 0.000 1.311 90 G CA 0.431 45.535 45.100 0.006 0.000 1.030 90 G HN 1.220 nan 8.290 nan 0.000 0.509 91 A N -1.568 121.240 122.820 -0.021 0.000 2.119 91 A HA 0.409 4.729 4.320 -0.001 0.000 0.216 91 A C 2.036 179.600 177.584 -0.032 0.000 1.152 91 A CA 1.500 53.517 52.037 -0.032 0.000 0.708 91 A CB -0.683 18.289 19.000 -0.046 0.000 0.805 91 A HN 2.384 nan 8.150 nan 0.000 0.460 92 G N -1.085 107.700 108.800 -0.026 0.000 2.198 92 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.260 92 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.260 92 G C 0.223 175.107 174.900 -0.026 0.000 1.025 92 G CA 0.745 45.832 45.100 -0.022 0.000 0.769 92 G HN 0.438 nan 8.290 nan 0.000 0.507 93 L N -0.630 120.571 121.223 -0.036 0.000 2.874 93 L HA 0.726 5.066 4.340 -0.001 0.000 0.229 93 L C 0.807 177.676 176.870 -0.002 0.000 1.200 93 L CA -0.472 54.341 54.840 -0.045 0.000 0.976 93 L CB 0.320 42.324 42.059 -0.092 0.000 1.887 93 L HN 0.366 nan 8.230 nan 0.000 0.543 94 D N -3.222 117.193 120.400 0.025 0.000 2.687 94 D HA 0.137 4.776 4.640 -0.001 0.000 0.264 94 D C 0.273 176.667 176.300 0.156 0.000 1.091 94 D CA -0.495 53.561 54.000 0.094 0.000 1.123 94 D CB 0.517 41.375 40.800 0.096 0.000 1.407 94 D HN 0.380 nan 8.370 nan 0.000 0.591 95 Y N -1.001 119.294 120.300 -0.009 0.000 2.439 95 Y HA -0.003 4.547 4.550 -0.001 0.000 0.292 95 Y C 2.067 177.997 175.900 0.050 0.000 1.130 95 Y CA 0.173 58.302 58.100 0.049 0.000 1.254 95 Y CB 0.230 38.668 38.460 -0.037 0.000 1.000 95 Y HN 0.271 nan 8.280 nan 0.000 0.554 96 L N 0.049 121.323 121.223 0.084 0.000 2.056 96 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 96 L C 2.370 179.213 176.870 -0.045 0.000 1.078 96 L CA 2.029 56.829 54.840 -0.067 0.000 0.749 96 L CB -0.964 40.997 42.059 -0.163 0.000 0.901 96 L HN 0.103 nan 8.230 nan 0.000 0.433 97 A N -1.325 121.527 122.820 0.054 0.000 1.902 97 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 97 A C 2.297 179.842 177.584 -0.064 0.000 1.181 97 A CA 1.762 53.735 52.037 -0.106 0.000 0.623 97 A CB -1.201 17.627 19.000 -0.287 0.000 0.818 97 A HN 0.640 nan 8.150 nan 0.000 0.443 98 Y N 0.843 121.020 120.300 -0.204 0.000 2.128 98 Y HA -0.127 4.423 4.550 -0.000 0.000 0.284 98 Y C 2.615 178.390 175.900 -0.208 0.000 1.154 98 Y CA 1.239 59.175 58.100 -0.273 0.000 1.149 98 Y CB -0.827 37.309 38.460 -0.541 0.000 0.976 98 Y HN 0.291 nan 8.280 nan 0.000 0.505 99 A N 0.268 122.883 122.820 -0.343 0.000 1.933 99 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 99 A C 2.371 179.889 177.584 -0.109 0.000 1.175 99 A CA 1.862 53.721 52.037 -0.298 0.000 0.628 99 A CB -1.124 17.840 19.000 -0.059 0.000 0.814 99 A HN 0.568 nan 8.150 nan 0.000 0.444 100 I N -0.302 120.231 120.570 -0.061 0.000 2.179 100 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 100 I C 2.993 179.106 176.117 -0.006 0.000 1.088 100 I CA 1.122 62.437 61.300 0.025 0.000 1.357 100 I CB -0.328 37.659 38.000 -0.023 0.000 1.051 100 I HN 0.348 nan 8.210 nan 0.000 0.409 101 A N 0.120 122.905 122.820 -0.059 0.000 1.902 101 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 101 A C 2.270 179.815 177.584 -0.065 0.000 1.181 101 A CA 1.928 53.937 52.037 -0.048 0.000 0.623 101 A CB -0.613 18.358 19.000 -0.047 0.000 0.818 101 A HN 0.378 nan 8.150 nan 0.000 0.443 102 M N -0.115 119.386 119.600 -0.166 0.000 2.159 102 M HA -0.115 4.365 4.480 -0.001 0.000 0.263 102 M C 1.861 178.101 176.300 -0.099 0.000 1.063 102 M CA 2.071 57.251 55.300 -0.199 0.000 1.110 102 M CB -0.479 31.834 32.600 -0.479 0.000 1.374 102 M HN 0.603 nan 8.290 nan 0.000 0.411 103 E N -0.580 119.583 120.200 -0.061 0.000 2.047 103 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 103 E C 1.760 178.370 176.600 0.016 0.000 0.987 103 E CA 1.264 57.660 56.400 -0.007 0.000 0.799 103 E CB 0.025 29.752 29.700 0.046 0.000 0.752 103 E HN 0.451 nan 8.360 nan 0.000 0.449 104 E N 0.611 120.833 120.200 0.038 0.000 2.077 104 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 104 E C 2.157 178.796 176.600 0.065 0.000 0.989 104 E CA 0.597 57.039 56.400 0.070 0.000 0.800 104 E CB -0.184 29.567 29.700 0.086 0.000 0.746 104 E HN 0.350 nan 8.360 nan 0.000 0.452 105 I N 1.232 121.829 120.570 0.044 0.000 2.226 105 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 105 I C 2.178 178.284 176.117 -0.019 0.000 1.100 105 I CA 1.186 62.513 61.300 0.045 0.000 1.374 105 I CB -1.279 36.746 38.000 0.041 0.000 1.057 105 I HN -0.055 nan 8.210 nan 0.000 0.413 106 S N 0.010 115.692 115.700 -0.030 0.000 2.414 106 S HA -0.102 4.368 4.470 -0.001 0.000 0.227 106 S C 2.042 176.588 174.600 -0.091 0.000 1.022 106 S CA 0.533 58.704 58.200 -0.050 0.000 0.958 106 S CB -0.224 62.958 63.200 -0.030 0.000 0.797 106 S HN 0.362 nan 8.310 nan 0.000 0.493 107 R N 1.193 121.650 120.500 -0.071 0.000 2.103 107 R HA -0.138 4.202 4.340 -0.001 0.000 0.242 107 R C 2.360 178.471 176.300 -0.315 0.000 1.142 107 R CA 1.711 57.768 56.100 -0.073 0.000 0.960 107 R CB -0.709 29.631 30.300 0.065 0.000 0.858 107 R HN 0.459 nan 8.270 nan 0.000 0.439 108 G N -0.452 108.080 108.800 -0.446 0.000 2.404 108 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.214 108 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.214 108 G C 0.018 174.533 174.900 -0.641 0.000 1.189 108 G CA 0.799 45.307 45.100 -0.988 0.000 0.789 108 G HN 0.459 nan 8.290 nan 0.000 0.533 109 C N -0.472 118.650 119.300 -0.296 0.000 2.705 109 C HA 0.721 5.180 4.460 -0.001 0.000 0.369 109 C C 1.505 176.443 174.990 -0.086 0.000 1.069 109 C CA -0.223 58.690 59.018 -0.174 0.000 1.260 109 C CB 0.686 28.340 27.740 -0.143 0.000 1.764 109 C HN 0.584 nan 8.230 nan 0.000 0.469 110 A N 3.675 126.465 122.820 -0.049 0.000 1.972 110 A HA -0.005 4.315 4.320 -0.001 0.000 0.219 110 A C 2.157 179.751 177.584 0.018 0.000 1.169 110 A CA 2.357 54.389 52.037 -0.007 0.000 0.635 110 A CB -0.423 18.586 19.000 0.016 0.000 0.810 110 A HN 0.958 nan 8.150 nan 0.000 0.446 111 S N -0.434 115.269 115.700 0.004 0.000 2.355 111 S HA -0.118 4.352 4.470 -0.001 0.000 0.222 111 S C 2.061 176.674 174.600 0.022 0.000 1.031 111 S CA 1.726 59.943 58.200 0.028 0.000 0.993 111 S CB -0.553 62.652 63.200 0.008 0.000 0.859 111 S HN 0.685 nan 8.310 nan 0.000 0.453 112 T N 1.772 116.313 114.554 -0.021 0.000 2.720 112 T HA -0.093 4.256 4.350 -0.001 0.000 0.268 112 T C 2.039 176.752 174.700 0.021 0.000 1.037 112 T CA 1.371 63.458 62.100 -0.022 0.000 1.144 112 T CB -0.970 67.883 68.868 -0.024 0.000 0.864 112 T HN 0.545 nan 8.240 nan 0.000 0.444 113 G N 0.878 109.690 108.800 0.019 0.000 2.553 113 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 113 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 113 G C 1.723 176.658 174.900 0.058 0.000 1.195 113 G CA 1.069 46.185 45.100 0.028 0.000 0.779 113 G HN 0.447 nan 8.290 nan 0.000 0.577 114 V N 0.767 120.736 119.914 0.090 0.000 2.515 114 V HA -0.071 4.049 4.120 -0.001 0.000 0.250 114 V C 2.779 178.943 176.094 0.117 0.000 1.058 114 V CA 1.718 64.087 62.300 0.115 0.000 1.064 114 V CB -0.273 31.675 31.823 0.208 0.000 0.675 114 V HN 0.455 nan 8.190 nan 0.000 0.461 115 I N -0.389 120.257 120.570 0.128 0.000 2.226 115 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 115 I C 2.519 178.722 176.117 0.143 0.000 1.100 115 I CA 2.422 63.818 61.300 0.161 0.000 1.374 115 I CB -0.328 37.767 38.000 0.159 0.000 1.057 115 I HN 0.381 nan 8.210 nan 0.000 0.413 116 M N -0.357 119.310 119.600 0.111 0.000 2.175 116 M HA -0.212 4.267 4.480 -0.001 0.000 0.264 116 M C 2.401 178.793 176.300 0.153 0.000 1.063 116 M CA 1.845 57.214 55.300 0.116 0.000 1.119 116 M CB -0.043 32.609 32.600 0.087 0.000 1.377 116 M HN 0.139 nan 8.290 nan 0.000 0.415 117 S N -0.282 115.503 115.700 0.142 0.000 2.371 117 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 117 S C 1.724 176.400 174.600 0.126 0.000 1.029 117 S CA 1.237 59.541 58.200 0.174 0.000 0.978 117 S CB -0.323 62.931 63.200 0.090 0.000 0.833 117 S HN 0.447 nan 8.310 nan 0.000 0.466 118 V N 2.343 122.316 119.914 0.098 0.000 2.287 118 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 118 V C 2.359 178.554 176.094 0.168 0.000 1.053 118 V CA 2.292 64.657 62.300 0.108 0.000 1.027 118 V CB -1.038 30.869 31.823 0.140 0.000 0.646 118 V HN 0.533 nan 8.190 nan 0.000 0.447 119 N N 0.334 119.144 118.700 0.183 0.000 2.084 119 N HA -0.164 4.576 4.740 -0.001 0.000 0.190 119 N C 1.723 177.350 175.510 0.196 0.000 1.030 119 N CA 1.798 54.984 53.050 0.227 0.000 0.849 119 N CB -0.252 38.357 38.487 0.204 0.000 1.012 119 N HN 0.459 nan 8.380 nan 0.000 0.423 120 N N -0.667 118.092 118.700 0.098 0.000 2.039 120 N HA -0.067 4.673 4.740 -0.001 0.000 0.193 120 N C 1.418 176.900 175.510 -0.047 0.000 1.044 120 N CA 1.395 54.417 53.050 -0.046 0.000 0.847 120 N CB -0.228 38.101 38.487 -0.264 0.000 1.030 120 N HN 0.207 nan 8.380 nan 0.000 0.422 121 S N 0.477 116.180 115.700 0.006 0.000 2.427 121 S HA 0.235 4.705 4.470 -0.001 0.000 0.224 121 S C 2.099 176.707 174.600 0.014 0.000 1.047 121 S CA 0.107 58.334 58.200 0.046 0.000 0.953 121 S CB 0.316 63.593 63.200 0.129 0.000 0.824 121 S HN 0.165 nan 8.310 nan 0.000 0.502 122 L N -0.673 120.548 121.223 -0.004 0.000 2.249 122 L HA 0.128 4.467 4.340 -0.001 0.000 0.207 122 L C 2.149 179.149 176.870 0.215 0.000 1.090 122 L CA 1.008 55.796 54.840 -0.087 0.000 0.802 122 L CB -0.319 41.574 42.059 -0.276 0.000 0.947 122 L HN 0.331 nan 8.230 nan 0.000 0.453 123 Y N 0.488 120.861 120.300 0.122 0.000 2.265 123 Y HA 0.061 4.611 4.550 -0.001 0.000 0.290 123 Y C 2.238 178.179 175.900 0.069 0.000 1.137 123 Y CA 0.951 59.126 58.100 0.125 0.000 1.147 123 Y CB -0.120 38.400 38.460 0.100 0.000 1.104 123 Y HN -0.155 nan 8.280 nan 0.000 0.514 124 L N -0.040 121.164 121.223 -0.033 0.000 2.093 124 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 124 L C 2.575 179.375 176.870 -0.116 0.000 1.085 124 L CA 1.208 55.970 54.840 -0.130 0.000 0.755 124 L CB -1.103 40.990 42.059 0.055 0.000 0.904 124 L HN 0.480 nan 8.230 nan 0.000 0.435 125 G N 1.025 109.797 108.800 -0.046 0.000 2.459 125 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 125 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 125 G C -0.593 174.283 174.900 -0.040 0.000 1.183 125 G CA 0.802 45.880 45.100 -0.037 0.000 0.776 125 G HN 0.318 nan 8.290 nan 0.000 0.552 126 P HA -0.028 nan 4.420 nan 0.000 0.218 126 P C 1.869 179.210 177.300 0.069 0.000 1.149 126 P CA 0.884 64.088 63.100 0.173 0.000 0.817 126 P CB -0.093 31.755 31.700 0.246 0.000 0.785 127 I N -1.102 119.409 120.570 -0.099 0.000 2.353 127 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 127 I C 2.561 178.622 176.117 -0.093 0.000 1.119 127 I CA 0.961 62.182 61.300 -0.132 0.000 1.417 127 I CB -0.717 37.138 38.000 -0.242 0.000 1.078 127 I HN -0.176 nan 8.210 nan 0.000 0.421 128 L N 0.703 121.862 121.223 -0.106 0.000 2.083 128 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 128 L C 2.628 179.398 176.870 -0.166 0.000 1.083 128 L CA 1.508 56.284 54.840 -0.106 0.000 0.752 128 L CB -0.477 41.523 42.059 -0.098 0.000 0.899 128 L HN 0.221 nan 8.230 nan 0.000 0.433 129 K N -0.340 119.899 120.400 -0.270 0.000 2.076 129 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 129 K C 1.363 177.593 176.600 -0.616 0.000 1.051 129 K CA 1.217 57.178 56.287 -0.543 0.000 0.949 129 K CB 0.194 32.173 32.500 -0.869 0.000 0.726 129 K HN 0.147 nan 8.250 nan 0.000 0.443 130 F N -0.286 119.623 119.950 -0.069 0.000 2.706 130 F HA 0.320 4.846 4.527 -0.001 0.000 0.313 130 F C 0.910 176.656 175.800 -0.091 0.000 1.096 130 F CA -0.527 57.428 58.000 -0.076 0.000 1.219 130 F CB 0.696 39.644 39.000 -0.087 0.000 1.051 130 F HN -0.087 nan 8.300 nan 0.000 0.568 131 G N 0.374 109.197 108.800 0.039 0.000 2.476 131 G HA2 0.413 4.373 3.960 -0.001 0.000 0.286 131 G HA3 0.413 4.373 3.960 -0.001 0.000 0.286 131 G C -0.024 174.878 174.900 0.003 0.000 1.177 131 G CA -0.359 44.739 45.100 -0.003 0.000 0.870 131 G HN 0.166 nan 8.290 nan 0.000 0.528 132 S N 0.349 116.054 115.700 0.008 0.000 2.600 132 S HA 0.171 4.641 4.470 -0.001 0.000 0.265 132 S C 1.428 176.045 174.600 0.029 0.000 1.325 132 S CA -0.274 57.938 58.200 0.020 0.000 1.002 132 S CB 1.684 64.901 63.200 0.028 0.000 0.921 132 S HN 0.710 nan 8.310 nan 0.000 0.554 133 K N 0.872 121.289 120.400 0.028 0.000 2.044 133 K HA -0.195 4.125 4.320 -0.001 0.000 0.210 133 K C 2.062 178.695 176.600 0.055 0.000 1.049 133 K CA 2.004 58.312 56.287 0.034 0.000 0.927 133 K CB -0.302 32.213 32.500 0.026 0.000 0.713 133 K HN 0.781 nan 8.250 nan 0.000 0.443 134 E N 0.175 120.413 120.200 0.063 0.000 2.085 134 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 134 E C 2.246 178.931 176.600 0.142 0.000 0.994 134 E CA 1.333 57.786 56.400 0.088 0.000 0.801 134 E CB -0.017 29.734 29.700 0.084 0.000 0.743 134 E HN 0.418 nan 8.360 nan 0.000 0.453 135 Q N 0.620 120.508 119.800 0.146 0.000 2.124 135 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 135 Q C 2.020 178.166 176.000 0.243 0.000 0.977 135 Q CA 1.250 57.188 55.803 0.225 0.000 0.850 135 Q CB 0.025 28.802 28.738 0.065 0.000 0.901 135 Q HN 0.144 nan 8.270 nan 0.000 0.429 136 K N 0.280 120.757 120.400 0.129 0.000 2.097 136 K HA -0.167 4.152 4.320 -0.001 0.000 0.205 136 K C 2.098 178.776 176.600 0.130 0.000 1.050 136 K CA 1.201 57.552 56.287 0.106 0.000 0.938 136 K CB 0.017 32.547 32.500 0.051 0.000 0.718 136 K HN 0.238 nan 8.250 nan 0.000 0.442 137 Q N -0.038 119.831 119.800 0.115 0.000 2.119 137 Q HA -0.093 4.247 4.340 -0.001 0.000 0.201 137 Q C 2.117 178.178 176.000 0.101 0.000 0.972 137 Q CA 1.405 57.265 55.803 0.095 0.000 0.847 137 Q CB -0.053 28.727 28.738 0.070 0.000 0.903 137 Q HN 0.328 nan 8.270 nan 0.000 0.433 138 A N -0.679 122.216 122.820 0.125 0.000 1.930 138 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 138 A C 1.098 178.618 177.584 -0.107 0.000 1.176 138 A CA 0.753 52.784 52.037 -0.009 0.000 0.632 138 A CB -0.355 18.648 19.000 0.004 0.000 0.819 138 A HN 0.487 nan 8.150 nan 0.000 0.445 139 W N -2.213 119.158 121.300 0.118 0.000 2.865 139 W HA 0.284 4.943 4.660 -0.001 0.000 0.300 139 W C 1.727 178.288 176.519 0.069 0.000 1.096 139 W CA 0.189 57.582 57.345 0.080 0.000 1.524 139 W CB 0.351 29.784 29.460 -0.045 0.000 0.991 139 W HN 0.035 nan 8.180 nan 0.000 0.571 140 V N -0.419 119.669 119.914 0.289 0.000 2.484 140 V HA -0.146 3.974 4.120 -0.001 0.000 0.236 140 V C 2.081 178.364 176.094 0.314 0.000 1.062 140 V CA 2.228 64.673 62.300 0.242 0.000 1.081 140 V CB -1.005 30.887 31.823 0.116 0.000 0.751 140 V HN -0.041 nan 8.190 nan 0.000 0.484 141 T N 1.510 116.195 114.554 0.218 0.000 2.699 141 T HA -0.116 4.234 4.350 -0.001 0.000 0.268 141 T C -0.512 174.286 174.700 0.163 0.000 1.036 141 T CA 2.081 64.275 62.100 0.158 0.000 1.147 141 T CB -1.219 67.706 68.868 0.096 0.000 0.862 141 T HN 0.429 nan 8.240 nan 0.000 0.446 142 P HA 0.157 nan 4.420 nan 0.000 0.245 142 P C 0.138 177.358 177.300 -0.133 0.000 1.212 142 P CA 0.575 63.689 63.100 0.024 0.000 0.774 142 P CB -0.312 31.357 31.700 -0.051 0.000 0.999 143 F N -1.101 118.907 119.950 0.096 0.000 2.805 143 F HA 0.176 4.702 4.527 -0.001 0.000 0.317 143 F C 1.313 177.181 175.800 0.114 0.000 1.146 143 F CA -0.096 57.975 58.000 0.119 0.000 1.265 143 F CB -0.048 39.095 39.000 0.238 0.000 0.992 143 F HN -0.132 nan 8.300 nan 0.000 0.511 144 T N -4.474 110.197 114.554 0.194 0.000 3.054 144 T HA 0.064 4.413 4.350 -0.001 0.000 0.255 144 T C 1.312 176.051 174.700 0.065 0.000 1.035 144 T CA 0.667 62.844 62.100 0.129 0.000 0.941 144 T CB 0.062 68.990 68.868 0.101 0.000 1.026 144 T HN 0.166 nan 8.240 nan 0.000 0.533 145 S N -0.717 115.008 115.700 0.041 0.000 2.787 145 S HA 0.575 5.044 4.470 -0.001 0.000 0.255 145 S C 1.663 176.267 174.600 0.006 0.000 1.051 145 S CA 0.430 58.638 58.200 0.012 0.000 1.124 145 S CB 0.248 63.447 63.200 -0.002 0.000 1.104 145 S HN 1.083 nan 8.310 nan 0.000 0.623 146 G N 1.549 110.359 108.800 0.016 0.000 2.238 146 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 146 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 146 G C 0.548 175.456 174.900 0.012 0.000 0.996 146 G CA 0.385 45.501 45.100 0.027 0.000 0.632 146 G HN 0.451 nan 8.290 nan 0.000 0.503 147 D N 0.628 121.005 120.400 -0.038 0.000 2.162 147 D HA 0.109 4.749 4.640 -0.001 0.000 0.203 147 D C 1.142 177.361 176.300 -0.135 0.000 0.967 147 D CA 1.024 54.981 54.000 -0.071 0.000 0.840 147 D CB 0.202 40.948 40.800 -0.089 0.000 0.972 147 D HN 0.444 nan 8.370 nan 0.000 0.482 148 K N 0.374 120.626 120.400 -0.246 0.000 2.371 148 K HA 0.559 4.879 4.320 -0.001 0.000 0.251 148 K C -0.302 176.193 176.600 -0.175 0.000 0.934 148 K CA -0.593 55.452 56.287 -0.404 0.000 0.798 148 K CB 2.987 34.851 32.500 -1.060 0.000 1.204 148 K HN -0.029 nan 8.250 nan 0.000 0.427 149 I N -2.055 118.543 120.570 0.048 0.000 3.002 149 I HA 0.762 4.931 4.170 -0.001 0.000 0.310 149 I C -0.110 176.126 176.117 0.198 0.000 1.087 149 I CA -0.877 60.561 61.300 0.230 0.000 1.017 149 I CB 2.186 40.292 38.000 0.177 0.000 1.226 149 I HN 0.606 nan 8.210 nan 0.000 0.443 150 G N 0.836 109.562 108.800 -0.124 0.000 2.887 150 G HA2 0.736 4.695 3.960 -0.001 0.000 0.277 150 G HA3 0.736 4.695 3.960 -0.001 0.000 0.277 150 G C -0.894 173.946 174.900 -0.100 0.000 1.346 150 G CA -0.511 44.237 45.100 -0.587 0.000 1.058 150 G HN 1.172 nan 8.290 nan 0.000 0.535 151 C N -2.995 116.314 119.300 0.016 0.000 3.291 151 C HA 0.855 5.314 4.460 -0.001 0.000 0.316 151 C C -1.272 173.947 174.990 0.381 0.000 1.391 151 C CA -1.420 57.732 59.018 0.224 0.000 1.394 151 C CB 0.926 28.773 27.740 0.178 0.000 1.744 151 C HN 0.713 nan 8.230 nan 0.000 0.461 152 F N 1.460 121.538 119.950 0.213 0.000 2.518 152 F HA 0.706 5.233 4.527 -0.001 0.000 0.323 152 F C -0.091 175.859 175.800 0.250 0.000 1.129 152 F CA -0.328 57.819 58.000 0.245 0.000 0.920 152 F CB 1.524 40.656 39.000 0.220 0.000 1.160 152 F HN 1.128 nan 8.300 nan 0.000 0.440 153 A N 7.161 129.919 122.820 -0.103 0.000 2.586 153 A HA 0.550 4.870 4.320 -0.001 0.000 0.320 153 A C -0.858 176.725 177.584 -0.003 0.000 1.281 153 A CA -0.318 51.736 52.037 0.028 0.000 0.775 153 A CB 0.708 19.786 19.000 0.129 0.000 1.122 153 A HN 0.892 nan 8.150 nan 0.000 0.470 154 L N 1.910 123.095 121.223 -0.064 0.000 2.588 154 L HA 0.372 4.712 4.340 -0.001 0.000 0.194 154 L C 0.992 177.895 176.870 0.055 0.000 1.070 154 L CA 1.287 56.066 54.840 -0.102 0.000 0.852 154 L CB -0.278 41.589 42.059 -0.320 0.000 1.199 154 L HN 0.405 nan 8.230 nan 0.000 0.486 155 S N 1.005 116.795 115.700 0.151 0.000 2.579 155 S HA 0.281 4.750 4.470 -0.001 0.000 0.275 155 S C -0.208 174.515 174.600 0.205 0.000 1.345 155 S CA -0.274 58.059 58.200 0.220 0.000 1.031 155 S CB 0.360 63.780 63.200 0.367 0.000 0.892 155 S HN 0.328 nan 8.310 nan 0.000 0.529 156 E N 0.924 121.240 120.200 0.193 0.000 2.392 156 E HA 0.264 4.613 4.350 -0.001 0.000 0.269 156 E C -2.128 174.556 176.600 0.140 0.000 0.924 156 E CA -2.211 54.267 56.400 0.131 0.000 0.784 156 E CB 1.053 30.814 29.700 0.102 0.000 1.292 156 E HN 0.167 nan 8.360 nan 0.000 0.447 157 P HA -0.166 nan 4.420 nan 0.000 0.216 157 P C 1.063 178.433 177.300 0.117 0.000 1.150 157 P CA 1.448 64.582 63.100 0.056 0.000 0.843 157 P CB 0.109 31.806 31.700 -0.006 0.000 0.787 158 G N -1.590 107.267 108.800 0.095 0.000 2.880 158 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.209 158 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.209 158 G C 0.165 175.127 174.900 0.103 0.000 1.157 158 G CA -0.086 45.067 45.100 0.089 0.000 0.779 158 G HN 0.383 nan 8.290 nan 0.000 0.539 159 N N -0.964 117.814 118.700 0.130 0.000 2.600 159 N HA 0.262 5.001 4.740 -0.001 0.000 0.272 159 N C 0.253 175.856 175.510 0.155 0.000 1.095 159 N CA -0.062 53.062 53.050 0.123 0.000 0.993 159 N CB 1.214 39.757 38.487 0.094 0.000 1.603 159 N HN -0.036 nan 8.380 nan 0.000 0.526 160 G N 0.627 109.514 108.800 0.145 0.000 2.906 160 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.200 160 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.200 160 G C 0.863 175.819 174.900 0.093 0.000 1.101 160 G CA 0.196 45.379 45.100 0.138 0.000 0.760 160 G HN 0.458 nan 8.290 nan 0.000 0.694 161 S N 0.620 116.363 115.700 0.072 0.000 2.383 161 S HA -0.027 4.443 4.470 -0.001 0.000 0.227 161 S C 0.916 175.564 174.600 0.081 0.000 1.026 161 S CA 0.752 58.990 58.200 0.062 0.000 0.981 161 S CB -0.064 63.164 63.200 0.046 0.000 0.818 161 S HN 0.338 nan 8.310 nan 0.000 0.472 162 D N 1.187 121.637 120.400 0.084 0.000 2.558 162 D HA 0.495 5.134 4.640 -0.001 0.000 0.221 162 D C 0.840 177.208 176.300 0.113 0.000 1.143 162 D CA -0.110 53.943 54.000 0.088 0.000 1.010 162 D CB 0.460 41.298 40.800 0.064 0.000 1.068 162 D HN 0.154 nan 8.370 nan 0.000 0.511 163 A N 2.215 125.133 122.820 0.163 0.000 1.858 163 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 163 A C 2.109 179.829 177.584 0.227 0.000 1.190 163 A CA 1.521 53.665 52.037 0.177 0.000 0.617 163 A CB -0.854 18.239 19.000 0.154 0.000 0.827 163 A HN 0.511 nan 8.150 nan 0.000 0.443 164 G N -0.817 108.169 108.800 0.311 0.000 2.527 164 G HA2 0.111 4.070 3.960 -0.001 0.000 0.219 164 G HA3 0.111 4.070 3.960 -0.001 0.000 0.219 164 G C 1.163 176.083 174.900 0.034 0.000 1.117 164 G CA 0.940 46.098 45.100 0.097 0.000 0.759 164 G HN 0.889 nan 8.290 nan 0.000 0.556 165 A N 0.223 123.075 122.820 0.052 0.000 2.291 165 A HA 0.663 4.983 4.320 -0.001 0.000 0.220 165 A C 1.473 179.088 177.584 0.051 0.000 1.262 165 A CA 0.503 52.563 52.037 0.038 0.000 0.867 165 A CB -0.476 18.548 19.000 0.040 0.000 0.888 165 A HN 0.763 nan 8.150 nan 0.000 0.487 166 A N 0.903 123.762 122.820 0.065 0.000 2.553 166 A HA 0.312 4.632 4.320 -0.001 0.000 0.258 166 A C 1.359 178.972 177.584 0.049 0.000 1.069 166 A CA 0.671 52.748 52.037 0.067 0.000 0.767 166 A CB -0.148 18.902 19.000 0.084 0.000 0.997 166 A HN 1.167 nan 8.150 nan 0.000 0.512 167 S N 1.761 117.489 115.700 0.047 0.000 2.540 167 S HA 0.109 4.578 4.470 -0.001 0.000 0.218 167 S C 0.578 175.196 174.600 0.030 0.000 0.977 167 S CA 0.258 58.479 58.200 0.035 0.000 0.918 167 S CB -0.198 63.023 63.200 0.035 0.000 0.806 167 S HN 0.614 nan 8.310 nan 0.000 0.496 168 T N 4.143 118.717 114.554 0.033 0.000 2.870 168 T HA 0.392 4.742 4.350 -0.001 0.000 0.300 168 T C 0.280 174.965 174.700 -0.025 0.000 0.989 168 T CA 0.257 62.362 62.100 0.009 0.000 1.139 168 T CB 0.853 69.726 68.868 0.009 0.000 0.920 168 T HN 0.604 nan 8.240 nan 0.000 0.537 169 T N -0.194 114.331 114.554 -0.049 0.000 2.856 169 T HA 0.762 5.111 4.350 -0.001 0.000 0.283 169 T C -0.607 174.024 174.700 -0.116 0.000 1.008 169 T CA -1.101 60.971 62.100 -0.047 0.000 0.997 169 T CB 1.781 70.641 68.868 -0.012 0.000 0.992 169 T HN 0.637 nan 8.240 nan 0.000 0.454 170 A N 2.775 125.534 122.820 -0.101 0.000 2.319 170 A HA 0.767 5.087 4.320 -0.001 0.000 0.310 170 A C -0.151 177.501 177.584 0.113 0.000 1.152 170 A CA -0.984 50.958 52.037 -0.159 0.000 0.783 170 A CB 1.078 19.794 19.000 -0.473 0.000 1.184 170 A HN 0.919 nan 8.150 nan 0.000 0.474 171 R N 2.716 123.322 120.500 0.176 0.000 2.480 171 R HA 0.624 4.963 4.340 -0.001 0.000 0.306 171 R C -0.417 176.000 176.300 0.196 0.000 0.958 171 R CA -0.448 55.771 56.100 0.199 0.000 0.861 171 R CB 1.558 31.903 30.300 0.075 0.000 1.171 171 R HN 0.876 nan 8.270 nan 0.000 0.445 172 A N 3.959 126.827 122.820 0.080 0.000 2.444 172 A HA 0.117 4.437 4.320 -0.001 0.000 0.273 172 A C -0.265 177.192 177.584 -0.210 0.000 1.136 172 A CA 0.080 51.898 52.037 -0.364 0.000 0.799 172 A CB 0.127 18.771 19.000 -0.592 0.000 1.081 172 A HN 0.833 nan 8.150 nan 0.000 0.509 173 E N 3.350 123.426 120.200 -0.207 0.000 2.460 173 E HA 0.475 4.824 4.350 -0.001 0.000 0.249 173 E C 0.701 177.219 176.600 -0.135 0.000 0.962 173 E CA 0.222 56.545 56.400 -0.129 0.000 0.787 173 E CB 0.228 29.886 29.700 -0.070 0.000 1.341 173 E HN 1.537 nan 8.360 nan 0.000 0.407 174 G N 2.931 111.648 108.800 -0.138 0.000 2.536 174 G HA2 -0.476 3.484 3.960 -0.001 0.000 0.280 174 G HA3 -0.476 3.484 3.960 -0.001 0.000 0.280 174 G C 0.731 175.546 174.900 -0.140 0.000 1.152 174 G CA 0.429 45.461 45.100 -0.113 0.000 0.970 174 G HN 0.645 nan 8.290 nan 0.000 0.549 175 D N 0.317 120.656 120.400 -0.102 0.000 2.349 175 D HA 0.558 5.197 4.640 -0.001 0.000 0.224 175 D C 1.122 177.360 176.300 -0.104 0.000 1.029 175 D CA 1.899 55.844 54.000 -0.092 0.000 0.879 175 D CB 0.099 40.872 40.800 -0.046 0.000 0.906 175 D HN 0.748 nan 8.370 nan 0.000 0.528 176 S N -1.709 113.909 115.700 -0.137 0.000 2.599 176 S HA 0.624 5.094 4.470 -0.001 0.000 0.294 176 S C -1.390 173.087 174.600 -0.205 0.000 1.094 176 S CA -0.770 57.368 58.200 -0.104 0.000 0.931 176 S CB 1.331 64.515 63.200 -0.027 0.000 1.093 176 S HN 0.519 nan 8.310 nan 0.000 0.488 177 W N 1.384 122.645 121.300 -0.065 0.000 2.365 177 W HA 0.552 5.212 4.660 -0.001 0.000 0.316 177 W C -0.718 175.690 176.519 -0.186 0.000 1.164 177 W CA -0.595 56.664 57.345 -0.142 0.000 1.204 177 W CB 0.820 30.129 29.460 -0.252 0.000 1.213 177 W HN 0.236 nan 8.180 nan 0.000 0.539 178 V N 5.554 125.520 119.914 0.087 0.000 2.347 178 V HA 0.292 4.411 4.120 -0.001 0.000 0.280 178 V C -0.335 175.704 176.094 -0.092 0.000 1.021 178 V CA -0.935 61.359 62.300 -0.009 0.000 0.847 178 V CB 0.611 32.435 31.823 0.001 0.000 0.990 178 V HN 0.223 nan 8.190 nan 0.000 0.444 179 L N 5.291 126.414 121.223 -0.168 0.000 2.295 179 L HA 0.564 4.904 4.340 -0.001 0.000 0.285 179 L C 0.175 176.986 176.870 -0.098 0.000 1.035 179 L CA 0.089 54.756 54.840 -0.289 0.000 0.806 179 L CB 1.120 42.792 42.059 -0.646 0.000 1.214 179 L HN 0.586 nan 8.230 nan 0.000 0.426 180 N N 2.145 120.802 118.700 -0.073 0.000 2.371 180 N HA 0.788 5.527 4.740 -0.001 0.000 0.291 180 N C -0.402 175.139 175.510 0.051 0.000 1.053 180 N CA -0.194 52.875 53.050 0.031 0.000 0.870 180 N CB 2.659 41.156 38.487 0.016 0.000 1.503 180 N HN 0.748 nan 8.380 nan 0.000 0.485 181 G N 0.314 109.191 108.800 0.128 0.000 2.359 181 G HA2 0.008 3.967 3.960 -0.001 0.000 0.314 181 G HA3 0.008 3.967 3.960 -0.001 0.000 0.314 181 G C -1.564 173.447 174.900 0.186 0.000 1.364 181 G CA -0.792 44.381 45.100 0.122 0.000 0.978 181 G HN 0.310 nan 8.290 nan 0.000 0.615 182 T N 1.902 116.526 114.554 0.117 0.000 2.792 182 T HA 0.617 4.966 4.350 -0.001 0.000 0.280 182 T C -0.212 174.546 174.700 0.098 0.000 0.990 182 T CA -0.722 61.426 62.100 0.081 0.000 0.960 182 T CB 1.476 70.349 68.868 0.008 0.000 0.939 182 T HN 0.487 nan 8.240 nan 0.000 0.439 183 K N 1.919 122.389 120.400 0.117 0.000 2.130 183 K HA 0.809 5.129 4.320 -0.001 0.000 0.268 183 K C -0.301 176.315 176.600 0.027 0.000 0.983 183 K CA -0.684 55.670 56.287 0.112 0.000 0.893 183 K CB 1.782 34.391 32.500 0.181 0.000 1.066 183 K HN 0.683 nan 8.250 nan 0.000 0.450 184 A N 0.967 123.800 122.820 0.022 0.000 2.356 184 A HA 0.677 4.997 4.320 -0.001 0.000 0.323 184 A C -1.080 176.519 177.584 0.025 0.000 1.119 184 A CA -0.712 51.218 52.037 -0.178 0.000 0.790 184 A CB 0.237 18.991 19.000 -0.409 0.000 1.273 184 A HN 0.859 nan 8.150 nan 0.000 0.452 185 W N 0.485 121.860 121.300 0.123 0.000 3.653 185 W HA -0.133 4.527 4.660 -0.000 0.000 0.339 185 W C -0.260 176.365 176.519 0.176 0.000 1.296 185 W CA -0.485 56.949 57.345 0.147 0.000 0.693 185 W CB -1.639 27.912 29.460 0.152 0.000 2.388 185 W HN 0.422 nan 8.180 nan 0.000 1.300 186 I N 1.212 121.967 120.570 0.307 0.000 2.322 186 I HA 0.118 4.287 4.170 -0.001 0.000 0.292 186 I C 1.277 177.564 176.117 0.284 0.000 1.060 186 I CA -0.172 61.298 61.300 0.283 0.000 1.309 186 I CB -0.169 37.952 38.000 0.202 0.000 1.415 186 I HN -0.141 nan 8.210 nan 0.000 0.492 187 T N 7.307 122.041 114.554 0.301 0.000 2.916 187 T HA 0.083 4.433 4.350 -0.001 0.000 0.303 187 T C 0.922 175.768 174.700 0.243 0.000 1.025 187 T CA 0.150 62.417 62.100 0.279 0.000 1.142 187 T CB 0.110 69.137 68.868 0.265 0.000 0.947 187 T HN 0.603 nan 8.240 nan 0.000 0.544 188 N N 0.077 118.920 118.700 0.239 0.000 2.925 188 N HA -0.209 4.530 4.740 -0.001 0.000 0.244 188 N C 1.169 176.766 175.510 0.146 0.000 1.000 188 N CA 0.912 54.078 53.050 0.193 0.000 0.895 188 N CB -1.509 37.089 38.487 0.185 0.000 1.119 188 N HN 0.741 nan 8.380 nan 0.000 0.569 189 A N -0.622 122.309 122.820 0.186 0.000 1.908 189 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 189 A C 1.852 179.446 177.584 0.017 0.000 1.181 189 A CA 1.800 53.902 52.037 0.108 0.000 0.627 189 A CB -0.673 18.411 19.000 0.139 0.000 0.818 189 A HN 0.462 nan 8.150 nan 0.000 0.445 190 W N -0.571 120.698 121.300 -0.051 0.000 2.905 190 W HA 0.236 4.896 4.660 -0.001 0.000 0.251 190 W C 1.429 177.846 176.519 -0.170 0.000 1.305 190 W CA 1.005 58.294 57.345 -0.094 0.000 1.465 190 W CB 0.189 29.600 29.460 -0.081 0.000 1.122 190 W HN 0.380 nan 8.180 nan 0.000 0.659 191 E N -0.652 119.517 120.200 -0.052 0.000 2.490 191 E HA 0.239 4.588 4.350 -0.001 0.000 0.209 191 E C 0.791 177.332 176.600 -0.099 0.000 0.971 191 E CA 0.011 56.282 56.400 -0.215 0.000 0.988 191 E CB -0.019 29.291 29.700 -0.650 0.000 1.029 191 E HN -0.051 nan 8.360 nan 0.000 0.496 192 A N 0.496 123.297 122.820 -0.031 0.000 2.425 192 A HA 0.314 4.633 4.320 -0.001 0.000 0.249 192 A C 0.849 178.453 177.584 0.033 0.000 1.084 192 A CA -0.115 51.934 52.037 0.019 0.000 0.781 192 A CB 0.554 19.575 19.000 0.035 0.000 1.019 192 A HN 0.092 nan 8.150 nan 0.000 0.490 193 S N 0.200 115.970 115.700 0.117 0.000 2.524 193 S HA 0.496 4.966 4.470 -0.001 0.000 0.215 193 S C 0.451 175.223 174.600 0.287 0.000 0.986 193 S CA 0.554 58.848 58.200 0.157 0.000 0.911 193 S CB 0.053 63.293 63.200 0.068 0.000 0.805 193 S HN 1.339 nan 8.310 nan 0.000 0.501 194 A N 0.711 123.670 122.820 0.231 0.000 2.604 194 A HA 0.848 5.167 4.320 -0.001 0.000 0.295 194 A C -1.404 176.245 177.584 0.107 0.000 1.067 194 A CA -0.460 51.716 52.037 0.232 0.000 0.683 194 A CB 0.944 20.110 19.000 0.277 0.000 1.281 194 A HN 0.349 nan 8.150 nan 0.000 0.407 195 A N 0.273 123.229 122.820 0.228 0.000 2.435 195 A HA 0.740 5.059 4.320 -0.001 0.000 0.304 195 A C -1.057 176.612 177.584 0.142 0.000 1.064 195 A CA -0.518 51.638 52.037 0.197 0.000 0.727 195 A CB 1.530 20.632 19.000 0.170 0.000 1.284 195 A HN 1.490 nan 8.150 nan 0.000 0.415 196 V N 2.405 122.386 119.914 0.112 0.000 2.318 196 V HA 0.374 4.493 4.120 -0.001 0.000 0.271 196 V C -0.324 175.584 176.094 -0.309 0.000 1.030 196 V CA -0.274 61.930 62.300 -0.160 0.000 0.844 196 V CB 0.810 32.577 31.823 -0.093 0.000 1.015 196 V HN 0.596 nan 8.190 nan 0.000 0.460 197 V N 5.864 125.559 119.914 -0.366 0.000 2.459 197 V HA 0.536 4.655 4.120 -0.001 0.000 0.295 197 V C -0.474 175.357 176.094 -0.438 0.000 1.029 197 V CA -0.578 61.563 62.300 -0.264 0.000 0.874 197 V CB 1.675 33.403 31.823 -0.159 0.000 0.985 197 V HN 0.632 nan 8.190 nan 0.000 0.438 198 F N 2.859 122.721 119.950 -0.148 0.000 2.436 198 F HA 0.810 5.336 4.527 -0.001 0.000 0.340 198 F C 0.439 176.203 175.800 -0.060 0.000 1.113 198 F CA -0.342 57.587 58.000 -0.118 0.000 1.022 198 F CB 1.845 40.743 39.000 -0.171 0.000 1.128 198 F HN 0.602 nan 8.300 nan 0.000 0.466 199 A N 1.603 124.503 122.820 0.133 0.000 2.549 199 A HA 0.601 4.921 4.320 -0.001 0.000 0.297 199 A C -0.863 176.765 177.584 0.072 0.000 1.061 199 A CA -0.791 51.280 52.037 0.056 0.000 0.690 199 A CB 1.554 20.498 19.000 -0.093 0.000 1.287 199 A HN 0.550 nan 8.150 nan 0.000 0.402 200 S N 0.472 116.194 115.700 0.037 0.000 2.481 200 S HA 0.376 4.846 4.470 -0.001 0.000 0.276 200 S C 1.177 175.797 174.600 0.033 0.000 1.247 200 S CA 0.425 58.645 58.200 0.034 0.000 1.053 200 S CB 0.007 63.223 63.200 0.027 0.000 0.925 200 S HN 1.125 nan 8.310 nan 0.000 0.491 201 T N 0.712 115.289 114.554 0.039 0.000 3.040 201 T HA 0.355 4.704 4.350 -0.001 0.000 0.250 201 T C 0.539 175.284 174.700 0.076 0.000 1.058 201 T CA 0.397 62.540 62.100 0.071 0.000 0.988 201 T CB -0.419 68.483 68.868 0.057 0.000 0.993 201 T HN 0.687 nan 8.240 nan 0.000 0.519 209 S N -0.521 115.166 115.700 -0.021 0.000 2.556 209 S HA 0.453 4.922 4.470 -0.001 0.000 0.216 209 S C 0.542 175.145 174.600 0.005 0.000 0.970 209 S CA -0.286 57.909 58.200 -0.008 0.000 0.912 209 S CB -0.368 62.824 63.200 -0.012 0.000 0.790 209 S HN 0.466 nan 8.310 nan 0.000 0.504 210 I N 1.597 122.177 120.570 0.016 0.000 2.493 210 I HA 0.476 4.646 4.170 -0.001 0.000 0.298 210 I C -0.368 175.727 176.117 -0.037 0.000 0.998 210 I CA -0.491 60.831 61.300 0.038 0.000 1.137 210 I CB 2.236 40.311 38.000 0.125 0.000 1.310 210 I HN 0.048 nan 8.210 nan 0.000 0.445 211 S N 3.078 118.705 115.700 -0.122 0.000 2.599 211 S HA 0.793 5.263 4.470 -0.001 0.000 0.294 211 S C -0.598 173.637 174.600 -0.608 0.000 1.094 211 S CA -0.714 57.229 58.200 -0.429 0.000 0.931 211 S CB 2.046 64.810 63.200 -0.727 0.000 1.093 211 S HN 0.684 nan 8.310 nan 0.000 0.488 212 A N 1.539 123.844 122.820 -0.857 0.000 2.292 212 A HA 0.830 5.150 4.320 -0.001 0.000 0.319 212 A C -1.247 175.638 177.584 -1.166 0.000 1.206 212 A CA -0.385 51.041 52.037 -1.019 0.000 0.835 212 A CB -0.044 18.454 19.000 -0.836 0.000 1.164 212 A HN 0.594 nan 8.150 nan 0.000 0.505 213 F N 1.264 120.807 119.950 -0.677 0.000 2.540 213 F HA 0.444 4.971 4.527 -0.001 0.000 0.317 213 F C -0.099 175.384 175.800 -0.529 0.000 1.104 213 F CA -0.542 57.123 58.000 -0.558 0.000 0.913 213 F CB 2.013 40.696 39.000 -0.528 0.000 1.170 213 F HN 0.350 nan 8.300 nan 0.000 0.450 214 L N 4.453 125.426 121.223 -0.416 0.000 2.283 214 L HA 0.515 4.854 4.340 -0.001 0.000 0.287 214 L C -0.771 175.839 176.870 -0.433 0.000 1.073 214 L CA -0.643 53.752 54.840 -0.742 0.000 0.822 214 L CB 0.467 41.546 42.059 -1.633 0.000 1.186 214 L HN 0.310 nan 8.230 nan 0.000 0.436 215 V N 5.070 124.931 119.914 -0.089 0.000 2.448 215 V HA 0.430 4.549 4.120 -0.001 0.000 0.295 215 V C -2.044 174.297 176.094 0.410 0.000 1.025 215 V CA -1.713 60.695 62.300 0.181 0.000 0.859 215 V CB 1.858 33.769 31.823 0.146 0.000 0.988 215 V HN 0.573 nan 8.190 nan 0.000 0.431 216 P HA 0.467 nan 4.420 nan 0.000 0.277 216 P C -1.096 176.322 177.300 0.198 0.000 1.240 216 P CA -0.526 62.775 63.100 0.335 0.000 0.798 216 P CB 1.028 32.865 31.700 0.228 0.000 0.979 217 M N 2.475 122.158 119.600 0.139 0.000 2.213 217 M HA 0.373 4.853 4.480 -0.001 0.000 0.286 217 M C -2.423 173.886 176.300 0.015 0.000 1.008 217 M CA -1.947 53.384 55.300 0.052 0.000 0.937 217 M CB 2.619 35.238 32.600 0.032 0.000 1.600 217 M HN 0.207 nan 8.290 nan 0.000 0.450 218 P HA 0.475 nan 4.420 nan 0.000 0.277 218 P C -0.761 176.542 177.300 0.005 0.000 1.271 218 P CA -0.238 62.841 63.100 -0.036 0.000 0.795 218 P CB 1.433 33.093 31.700 -0.065 0.000 1.101 219 T N -0.666 113.888 114.554 -0.000 0.000 2.957 219 T HA 0.410 4.760 4.350 -0.001 0.000 0.336 219 T C -3.000 171.709 174.700 0.014 0.000 1.462 219 T CA -1.215 60.904 62.100 0.031 0.000 1.073 219 T CB 0.636 69.556 68.868 0.087 0.000 1.319 219 T HN 0.158 nan 8.240 nan 0.000 0.485 220 P HA 0.344 nan 4.420 nan 0.000 0.264 220 P C 0.898 178.213 177.300 0.025 0.000 1.193 220 P CA 1.248 64.354 63.100 0.011 0.000 0.763 220 P CB 0.274 31.984 31.700 0.016 0.000 0.810 221 G N 1.438 110.241 108.800 0.006 0.000 2.175 221 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 221 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 221 G C -0.380 174.516 174.900 -0.006 0.000 0.982 221 G CA -0.042 45.070 45.100 0.021 0.000 0.641 221 G HN 0.610 nan 8.290 nan 0.000 0.527 222 L N 2.558 123.738 121.223 -0.071 0.000 2.305 222 L HA 0.822 5.162 4.340 -0.001 0.000 0.284 222 L C 0.419 177.144 176.870 -0.241 0.000 1.013 222 L CA 0.287 54.980 54.840 -0.244 0.000 0.819 222 L CB 1.723 43.633 42.059 -0.247 0.000 1.227 222 L HN 0.456 nan 8.230 nan 0.000 0.417 223 T N 2.848 117.230 114.554 -0.286 0.000 2.908 223 T HA 0.651 5.001 4.350 -0.001 0.000 0.290 223 T C -0.150 174.360 174.700 -0.317 0.000 1.034 223 T CA -0.898 61.048 62.100 -0.258 0.000 1.010 223 T CB 1.240 70.004 68.868 -0.174 0.000 1.068 223 T HN 0.508 nan 8.240 nan 0.000 0.481 224 L N 1.727 122.733 121.223 -0.361 0.000 2.357 224 L HA 0.625 4.964 4.340 -0.001 0.000 0.273 224 L C 1.290 178.064 176.870 -0.161 0.000 1.080 224 L CA -0.969 53.639 54.840 -0.387 0.000 0.803 224 L CB 0.860 42.412 42.059 -0.845 0.000 1.174 224 L HN 1.007 nan 8.230 nan 0.000 0.443 225 G N 1.023 109.800 108.800 -0.037 0.000 2.616 225 G HA2 0.158 4.118 3.960 -0.001 0.000 0.268 225 G HA3 0.158 4.118 3.960 -0.001 0.000 0.268 225 G C -0.452 174.623 174.900 0.293 0.000 1.213 225 G CA -0.572 44.570 45.100 0.071 0.000 0.926 225 G HN 0.633 nan 8.290 nan 0.000 0.523 226 K N 0.279 120.796 120.400 0.195 0.000 2.489 226 K HA 0.020 4.339 4.320 -0.001 0.000 0.278 226 K C 0.320 176.982 176.600 0.103 0.000 1.000 226 K CA 0.153 56.533 56.287 0.156 0.000 1.012 226 K CB 0.249 32.772 32.500 0.038 0.000 0.903 226 K HN 0.329 nan 8.250 nan 0.000 0.485 227 K N 3.405 123.754 120.400 -0.085 0.000 2.511 227 K HA -0.056 4.264 4.320 -0.001 0.000 0.280 227 K C -0.129 176.439 176.600 -0.054 0.000 1.008 227 K CA 0.237 56.435 56.287 -0.149 0.000 1.050 227 K CB 0.382 32.642 32.500 -0.401 0.000 0.889 227 K HN 0.493 nan 8.250 nan 0.000 0.484 228 E N 2.219 122.437 120.200 0.029 0.000 2.392 228 E HA -0.060 4.289 4.350 -0.001 0.000 0.264 228 E C -0.477 176.163 176.600 0.066 0.000 1.024 228 E CA 0.052 56.494 56.400 0.070 0.000 0.903 228 E CB 0.668 30.477 29.700 0.182 0.000 0.963 228 E HN 0.392 nan 8.360 nan 0.000 0.432 229 D N 2.826 123.259 120.400 0.056 0.000 2.441 229 D HA 0.096 4.735 4.640 -0.001 0.000 0.221 229 D C -0.600 175.781 176.300 0.135 0.000 1.156 229 D CA -0.225 53.813 54.000 0.064 0.000 0.896 229 D CB 0.117 40.917 40.800 0.000 0.000 1.028 229 D HN 0.099 nan 8.370 nan 0.000 0.509 230 K N 2.445 122.954 120.400 0.182 0.000 2.106 230 K HA 0.225 4.544 4.320 -0.001 0.000 0.246 230 K C 0.892 177.534 176.600 0.071 0.000 0.987 230 K CA -0.940 55.419 56.287 0.121 0.000 0.904 230 K CB 1.880 34.445 32.500 0.109 0.000 1.071 230 K HN 0.208 nan 8.250 nan 0.000 0.453 231 L N 0.349 121.582 121.223 0.016 0.000 2.109 231 L HA 0.075 4.415 4.340 -0.001 0.000 0.207 231 L C 0.613 177.454 176.870 -0.050 0.000 1.086 231 L CA 1.792 56.620 54.840 -0.021 0.000 0.760 231 L CB -0.065 41.964 42.059 -0.050 0.000 0.910 231 L HN 0.806 nan 8.230 nan 0.000 0.437 232 G N -2.070 106.697 108.800 -0.055 0.000 2.815 232 G HA2 0.357 4.316 3.960 -0.001 0.000 0.305 232 G HA3 0.357 4.316 3.960 -0.001 0.000 0.305 232 G C -0.147 174.726 174.900 -0.046 0.000 1.277 232 G CA -0.307 44.753 45.100 -0.068 0.000 0.795 232 G HN 0.611 nan 8.290 nan 0.000 0.528 233 I N -1.926 118.623 120.570 -0.036 0.000 3.906 233 I HA -0.293 3.876 4.170 -0.001 0.000 0.126 233 I C 1.157 177.288 176.117 0.023 0.000 1.081 233 I CA 0.897 62.201 61.300 0.007 0.000 2.733 233 I CB -1.044 36.986 38.000 0.050 0.000 1.518 233 I HN 0.502 nan 8.210 nan 0.000 0.341 234 R N 1.729 122.204 120.500 -0.041 0.000 2.235 234 R HA 0.032 4.372 4.340 -0.001 0.000 0.213 234 R C 2.337 178.648 176.300 0.018 0.000 1.059 234 R CA 1.125 57.187 56.100 -0.063 0.000 0.997 234 R CB -0.223 29.852 30.300 -0.374 0.000 0.884 234 R HN 0.775 nan 8.270 nan 0.000 0.462 235 G N 0.836 109.647 108.800 0.019 0.000 2.422 235 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 235 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 235 G C 0.571 175.576 174.900 0.175 0.000 1.140 235 G CA 0.426 45.566 45.100 0.066 0.000 0.775 235 G HN 0.381 nan 8.290 nan 0.000 0.545 236 S N 0.538 116.344 115.700 0.177 0.000 2.565 236 S HA 0.472 4.941 4.470 -0.001 0.000 0.276 236 S C 0.351 175.103 174.600 0.253 0.000 1.326 236 S CA 0.068 58.425 58.200 0.261 0.000 1.045 236 S CB 1.410 64.747 63.200 0.229 0.000 0.918 236 S HN 0.550 nan 8.310 nan 0.000 0.505 237 S N 2.453 118.317 115.700 0.273 0.000 2.586 237 S HA 0.669 5.138 4.470 -0.001 0.000 0.274 237 S C -0.426 174.322 174.600 0.247 0.000 1.281 237 S CA -0.683 57.642 58.200 0.208 0.000 1.035 237 S CB 0.885 64.197 63.200 0.186 0.000 0.962 237 S HN 0.834 nan 8.310 nan 0.000 0.512 238 T N 1.461 116.156 114.554 0.235 0.000 3.011 238 T HA 0.785 5.134 4.350 -0.001 0.000 0.303 238 T C -0.574 174.271 174.700 0.241 0.000 0.997 238 T CA -0.419 61.845 62.100 0.274 0.000 1.007 238 T CB 1.202 70.263 68.868 0.321 0.000 1.017 238 T HN 1.236 nan 8.240 nan 0.000 0.443 239 A N 3.148 126.110 122.820 0.237 0.000 2.586 239 A HA 0.779 5.099 4.320 -0.001 0.000 0.290 239 A C -1.252 176.369 177.584 0.060 0.000 1.086 239 A CA -1.077 51.063 52.037 0.173 0.000 0.665 239 A CB 0.957 20.201 19.000 0.406 0.000 1.279 239 A HN 0.583 nan 8.150 nan 0.000 0.423 240 N N -0.043 118.642 118.700 -0.025 0.000 2.492 240 N HA 0.411 5.151 4.740 -0.001 0.000 0.260 240 N C -1.029 174.420 175.510 -0.102 0.000 1.215 240 N CA 0.076 53.078 53.050 -0.081 0.000 0.923 240 N CB 0.374 38.793 38.487 -0.113 0.000 1.092 240 N HN 0.432 nan 8.380 nan 0.000 0.448 241 L N 3.136 124.287 121.223 -0.121 0.000 2.262 241 L HA 0.429 4.769 4.340 -0.001 0.000 0.288 241 L C -0.224 176.420 176.870 -0.377 0.000 1.035 241 L CA -0.135 54.535 54.840 -0.283 0.000 0.820 241 L CB 0.442 42.376 42.059 -0.208 0.000 1.204 241 L HN 0.421 nan 8.230 nan 0.000 0.424 242 I N 4.326 124.629 120.570 -0.445 0.000 2.328 242 I HA 0.298 4.468 4.170 -0.001 0.000 0.287 242 I C -0.657 175.206 176.117 -0.424 0.000 1.012 242 I CA -0.185 60.930 61.300 -0.308 0.000 1.195 242 I CB 0.432 38.327 38.000 -0.174 0.000 1.350 242 I HN 0.264 nan 8.210 nan 0.000 0.464 243 F N 4.791 124.714 119.950 -0.046 0.000 2.405 243 F HA 0.425 4.951 4.527 -0.001 0.000 0.355 243 F C 0.550 176.326 175.800 -0.040 0.000 1.121 243 F CA -0.530 57.441 58.000 -0.048 0.000 1.112 243 F CB 1.027 39.991 39.000 -0.059 0.000 1.126 243 F HN 0.426 nan 8.300 nan 0.000 0.481 244 E N 2.076 122.346 120.200 0.115 0.000 2.220 244 E HA 0.386 4.735 4.350 -0.001 0.000 0.256 244 E C -0.094 176.542 176.600 0.061 0.000 0.881 244 E CA 0.174 56.614 56.400 0.067 0.000 0.766 244 E CB 1.172 30.885 29.700 0.023 0.000 1.187 244 E HN 0.858 nan 8.360 nan 0.000 0.419 245 D N 2.289 122.720 120.400 0.051 0.000 2.701 245 D HA -0.204 4.436 4.640 -0.001 0.000 0.235 245 D C -0.163 176.162 176.300 0.042 0.000 1.155 245 D CA 0.988 55.007 54.000 0.032 0.000 0.649 245 D CB -2.309 38.502 40.800 0.019 0.000 1.050 245 D HN 0.418 nan 8.370 nan 0.000 0.425 246 C N 0.944 120.286 119.300 0.070 0.000 2.464 246 C HA 0.631 5.091 4.460 -0.001 0.000 0.370 246 C C 0.748 175.760 174.990 0.037 0.000 1.267 246 C CA -0.579 58.496 59.018 0.095 0.000 1.781 246 C CB -0.611 27.283 27.740 0.257 0.000 2.431 246 C HN 0.607 nan 8.230 nan 0.000 0.556 247 R N 6.126 126.650 120.500 0.041 0.000 2.312 247 R HA 0.726 5.065 4.340 -0.001 0.000 0.311 247 R C -0.208 176.124 176.300 0.052 0.000 1.004 247 R CA -0.225 55.894 56.100 0.031 0.000 0.902 247 R CB 1.082 31.397 30.300 0.024 0.000 1.073 247 R HN 0.866 nan 8.270 nan 0.000 0.457 248 I N -0.676 119.933 120.570 0.065 0.000 2.828 248 I HA 0.628 4.797 4.170 -0.001 0.000 0.302 248 I C -2.674 173.531 176.117 0.147 0.000 1.101 248 I CA -3.336 58.029 61.300 0.107 0.000 1.031 248 I CB 2.582 40.635 38.000 0.088 0.000 1.231 248 I HN 0.342 nan 8.210 nan 0.000 0.427 249 P HA 0.088 nan 4.420 nan 0.000 0.269 249 P C -0.029 177.403 177.300 0.221 0.000 1.215 249 P CA -0.205 62.981 63.100 0.143 0.000 0.780 249 P CB 0.661 32.448 31.700 0.145 0.000 0.898 250 K N 1.609 122.066 120.400 0.096 0.000 2.152 250 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 250 K C 1.151 177.927 176.600 0.294 0.000 1.048 250 K CA 1.644 57.972 56.287 0.069 0.000 0.933 250 K CB -0.882 31.531 32.500 -0.145 0.000 0.721 250 K HN 0.622 nan 8.250 nan 0.000 0.447 251 D N -0.378 120.140 120.400 0.198 0.000 2.371 251 D HA -0.026 4.614 4.640 -0.001 0.000 0.234 251 D C 0.898 177.294 176.300 0.159 0.000 1.049 251 D CA 0.329 54.431 54.000 0.170 0.000 0.907 251 D CB -0.040 40.837 40.800 0.127 0.000 0.891 251 D HN -0.155 nan 8.370 nan 0.000 0.531 252 S N -0.005 115.830 115.700 0.226 0.000 2.481 252 S HA 0.022 4.491 4.470 -0.001 0.000 0.231 252 S C 1.116 175.684 174.600 -0.053 0.000 0.996 252 S CA -0.429 57.831 58.200 0.099 0.000 0.942 252 S CB -0.173 63.140 63.200 0.189 0.000 0.768 252 S HN 0.416 nan 8.310 nan 0.000 0.520 253 I N 2.602 123.155 120.570 -0.028 0.000 2.683 253 I HA 0.015 4.185 4.170 -0.001 0.000 0.286 253 I C -0.408 175.489 176.117 -0.367 0.000 1.175 253 I CA -0.214 60.844 61.300 -0.403 0.000 1.429 253 I CB 0.512 38.317 38.000 -0.325 0.000 1.371 253 I HN 0.070 nan 8.210 nan 0.000 0.569 254 L N 9.234 130.154 121.223 -0.505 0.000 2.264 254 L HA 0.661 5.000 4.340 -0.001 0.000 0.289 254 L C 0.379 177.056 176.870 -0.321 0.000 1.044 254 L CA 0.974 55.595 54.840 -0.365 0.000 0.807 254 L CB 0.352 42.174 42.059 -0.394 0.000 1.192 254 L HN 0.918 nan 8.230 nan 0.000 0.425 255 G N 3.524 112.216 108.800 -0.179 0.000 2.562 255 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.250 255 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.250 255 G C -0.485 174.321 174.900 -0.157 0.000 1.269 255 G CA -0.024 44.990 45.100 -0.143 0.000 0.919 255 G HN 0.800 nan 8.290 nan 0.000 0.574 256 E N 1.244 121.357 120.200 -0.145 0.000 2.222 256 E HA 0.641 4.991 4.350 -0.001 0.000 0.267 256 E C -2.326 174.182 176.600 -0.153 0.000 0.963 256 E CA -0.929 55.407 56.400 -0.106 0.000 0.837 256 E CB 1.582 31.249 29.700 -0.055 0.000 1.183 256 E HN 0.662 nan 8.360 nan 0.000 0.403 257 P HA 0.192 nan 4.420 nan 0.000 0.266 257 P C 0.849 178.093 177.300 -0.093 0.000 1.195 257 P CA 1.257 64.284 63.100 -0.122 0.000 0.768 257 P CB 0.391 32.096 31.700 0.009 0.000 0.838 258 G N 2.325 111.059 108.800 -0.111 0.000 2.205 258 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.261 258 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.261 258 G C 0.868 175.727 174.900 -0.068 0.000 0.980 258 G CA 0.336 45.397 45.100 -0.066 0.000 0.632 258 G HN 0.490 nan 8.290 nan 0.000 0.533 259 M N 1.168 120.695 119.600 -0.122 0.000 2.618 259 M HA 0.190 4.669 4.480 -0.001 0.000 0.240 259 M C 2.528 178.742 176.300 -0.144 0.000 1.123 259 M CA 1.087 56.301 55.300 -0.143 0.000 1.060 259 M CB -0.108 32.359 32.600 -0.222 0.000 1.535 259 M HN 0.329 nan 8.290 nan 0.000 0.507 260 G N 0.568 109.313 108.800 -0.092 0.000 2.491 260 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 260 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 260 G C 1.244 176.201 174.900 0.094 0.000 1.180 260 G CA 0.732 45.856 45.100 0.040 0.000 0.774 260 G HN 0.421 nan 8.290 nan 0.000 0.562 261 F N 1.642 121.560 119.950 -0.054 0.000 2.126 261 F HA -0.038 4.488 4.527 -0.001 0.000 0.299 261 F C 2.639 178.383 175.800 -0.094 0.000 1.096 261 F CA 2.163 60.109 58.000 -0.090 0.000 1.255 261 F CB -0.087 38.871 39.000 -0.069 0.000 0.997 261 F HN 0.150 nan 8.300 nan 0.000 0.479 262 K N 0.537 120.934 120.400 -0.004 0.000 2.057 262 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 262 K C 2.145 178.642 176.600 -0.172 0.000 1.049 262 K CA 1.998 58.242 56.287 -0.073 0.000 0.931 262 K CB -0.405 32.078 32.500 -0.029 0.000 0.714 262 K HN 0.379 nan 8.250 nan 0.000 0.440 263 I N 1.265 121.671 120.570 -0.273 0.000 2.179 263 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 263 I C 2.588 178.703 176.117 -0.005 0.000 1.088 263 I CA 1.249 62.346 61.300 -0.338 0.000 1.357 263 I CB -0.416 37.322 38.000 -0.437 0.000 1.051 263 I HN 0.262 nan 8.210 nan 0.000 0.409 264 A N 0.714 123.464 122.820 -0.115 0.000 1.892 264 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 264 A C 2.337 179.797 177.584 -0.207 0.000 1.188 264 A CA 1.765 53.626 52.037 -0.293 0.000 0.631 264 A CB -0.491 17.957 19.000 -0.920 0.000 0.822 264 A HN 0.301 nan 8.150 nan 0.000 0.447 265 M N -0.596 118.795 119.600 -0.349 0.000 2.132 265 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 265 M C 2.197 178.423 176.300 -0.124 0.000 1.065 265 M CA 1.423 56.552 55.300 -0.285 0.000 1.122 265 M CB -1.498 30.894 32.600 -0.346 0.000 1.365 265 M HN 0.540 nan 8.290 nan 0.000 0.411 266 Q N -0.982 118.793 119.800 -0.042 0.000 2.297 266 Q HA -0.076 4.264 4.340 -0.001 0.000 0.204 266 Q C 1.889 177.933 176.000 0.072 0.000 0.962 266 Q CA 1.454 57.273 55.803 0.027 0.000 0.879 266 Q CB -0.147 28.693 28.738 0.170 0.000 0.947 266 Q HN 0.501 nan 8.270 nan 0.000 0.462 267 T N 1.229 115.840 114.554 0.094 0.000 2.770 267 T HA -0.038 4.311 4.350 -0.001 0.000 0.263 267 T C 1.855 176.523 174.700 -0.055 0.000 1.039 267 T CA 0.671 62.813 62.100 0.069 0.000 1.142 267 T CB -0.124 68.837 68.868 0.154 0.000 0.868 267 T HN 0.165 nan 8.240 nan 0.000 0.435 268 L N 1.171 122.332 121.223 -0.103 0.000 2.127 268 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 268 L C 2.433 179.284 176.870 -0.032 0.000 1.089 268 L CA 1.033 55.799 54.840 -0.124 0.000 0.757 268 L CB -0.653 41.337 42.059 -0.115 0.000 0.899 268 L HN 0.190 nan 8.230 nan 0.000 0.434 269 D N 0.025 120.421 120.400 -0.005 0.000 2.104 269 D HA -0.220 4.419 4.640 -0.001 0.000 0.194 269 D C 2.307 178.776 176.300 0.281 0.000 0.994 269 D CA 1.565 55.604 54.000 0.066 0.000 0.830 269 D CB -0.164 40.561 40.800 -0.126 0.000 0.959 269 D HN 0.349 nan 8.370 nan 0.000 0.452 270 M N 0.332 120.089 119.600 0.261 0.000 2.132 270 M HA -0.041 4.439 4.480 -0.001 0.000 0.263 270 M C 2.420 178.882 176.300 0.270 0.000 1.065 270 M CA 1.603 57.050 55.300 0.247 0.000 1.122 270 M CB -0.531 32.126 32.600 0.095 0.000 1.365 270 M HN 0.018 nan 8.290 nan 0.000 0.411 271 G N 0.410 109.278 108.800 0.114 0.000 2.440 271 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 271 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 271 G C 1.620 176.556 174.900 0.061 0.000 1.154 271 G CA 0.764 45.889 45.100 0.043 0.000 0.767 271 G HN 0.388 nan 8.290 nan 0.000 0.552 272 R N -0.233 120.307 120.500 0.067 0.000 2.152 272 R HA 0.050 4.390 4.340 -0.001 0.000 0.232 272 R C 2.471 178.830 176.300 0.098 0.000 1.117 272 R CA 0.906 57.045 56.100 0.065 0.000 0.981 272 R CB -0.291 30.048 30.300 0.066 0.000 0.870 272 R HN 0.428 nan 8.270 nan 0.000 0.451 273 I N -0.594 120.075 120.570 0.166 0.000 2.439 273 I HA -0.108 4.061 4.170 -0.001 0.000 0.251 273 I C 2.454 178.603 176.117 0.054 0.000 1.139 273 I CA 1.117 62.509 61.300 0.154 0.000 1.438 273 I CB -0.458 37.698 38.000 0.260 0.000 1.085 273 I HN 0.270 nan 8.210 nan 0.000 0.427 274 G N 1.640 110.490 108.800 0.084 0.000 2.421 274 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 274 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 274 G C 1.563 176.423 174.900 -0.066 0.000 1.171 274 G CA 0.477 45.536 45.100 -0.067 0.000 0.775 274 G HN 0.148 nan 8.290 nan 0.000 0.543 275 I N 2.006 122.568 120.570 -0.012 0.000 2.315 275 I HA -0.054 4.116 4.170 -0.001 0.000 0.248 275 I C 3.258 179.394 176.117 0.030 0.000 1.117 275 I CA 0.864 62.172 61.300 0.013 0.000 1.404 275 I CB -1.400 36.610 38.000 0.017 0.000 1.071 275 I HN 0.249 nan 8.210 nan 0.000 0.419 276 A N 0.509 123.344 122.820 0.025 0.000 1.917 276 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 276 A C 2.598 180.181 177.584 -0.003 0.000 1.182 276 A CA 2.375 54.425 52.037 0.021 0.000 0.633 276 A CB -0.858 18.162 19.000 0.033 0.000 0.819 276 A HN 0.434 nan 8.150 nan 0.000 0.448 277 S N -0.898 114.780 115.700 -0.036 0.000 2.383 277 S HA -0.186 4.283 4.470 -0.001 0.000 0.227 277 S C 2.111 176.679 174.600 -0.053 0.000 1.026 277 S CA 1.253 59.417 58.200 -0.061 0.000 0.981 277 S CB -0.296 62.804 63.200 -0.167 0.000 0.818 277 S HN 0.711 nan 8.310 nan 0.000 0.472 278 Q N 1.089 120.862 119.800 -0.045 0.000 2.050 278 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 278 Q C 2.289 178.291 176.000 0.004 0.000 0.980 278 Q CA 1.537 57.333 55.803 -0.011 0.000 0.840 278 Q CB -0.359 28.399 28.738 0.032 0.000 0.898 278 Q HN 0.550 nan 8.270 nan 0.000 0.424 279 A N 0.944 123.774 122.820 0.017 0.000 1.908 279 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 279 A C 2.109 179.687 177.584 -0.009 0.000 1.181 279 A CA 1.279 53.323 52.037 0.012 0.000 0.627 279 A CB -0.740 18.272 19.000 0.021 0.000 0.818 279 A HN 0.453 nan 8.150 nan 0.000 0.445 280 L N -0.826 120.387 121.223 -0.017 0.000 2.046 280 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 280 L C 2.823 179.676 176.870 -0.029 0.000 1.077 280 L CA 1.165 55.987 54.840 -0.030 0.000 0.747 280 L CB -0.803 41.235 42.059 -0.035 0.000 0.896 280 L HN 0.501 nan 8.230 nan 0.000 0.432 281 G N 0.059 108.844 108.800 -0.025 0.000 2.408 281 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.217 281 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.217 281 G C 1.592 176.456 174.900 -0.060 0.000 1.150 281 G CA 0.524 45.607 45.100 -0.029 0.000 0.776 281 G HN 0.266 nan 8.290 nan 0.000 0.542 282 I N 1.308 121.844 120.570 -0.058 0.000 2.202 282 I HA -0.133 4.037 4.170 -0.001 0.000 0.242 282 I C 3.303 179.353 176.117 -0.111 0.000 1.091 282 I CA 0.928 62.175 61.300 -0.089 0.000 1.368 282 I CB -0.230 37.757 38.000 -0.021 0.000 1.058 282 I HN 0.230 nan 8.210 nan 0.000 0.410 283 A N 0.241 123.029 122.820 -0.052 0.000 1.883 283 A HA -0.319 4.000 4.320 -0.001 0.000 0.217 283 A C 2.245 179.799 177.584 -0.051 0.000 1.186 283 A CA 2.199 54.214 52.037 -0.037 0.000 0.624 283 A CB -0.718 18.270 19.000 -0.020 0.000 0.822 283 A HN 0.433 nan 8.150 nan 0.000 0.444 284 Q N -0.917 118.853 119.800 -0.050 0.000 2.124 284 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 284 Q C 2.096 178.073 176.000 -0.039 0.000 0.977 284 Q CA 2.455 58.238 55.803 -0.033 0.000 0.850 284 Q CB -0.756 27.974 28.738 -0.013 0.000 0.901 284 Q HN 0.547 nan 8.270 nan 0.000 0.429 285 T N -1.102 113.396 114.554 -0.094 0.000 2.942 285 T HA 0.094 4.444 4.350 -0.001 0.000 0.265 285 T C 1.537 176.125 174.700 -0.187 0.000 1.062 285 T CA 1.047 63.084 62.100 -0.105 0.000 1.139 285 T CB -0.316 68.475 68.868 -0.128 0.000 0.883 285 T HN 0.417 nan 8.240 nan 0.000 0.468 286 A N 1.226 123.883 122.820 -0.272 0.000 1.902 286 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 286 A C 2.172 179.768 177.584 0.020 0.000 1.181 286 A CA 1.475 53.467 52.037 -0.074 0.000 0.623 286 A CB -0.840 18.154 19.000 -0.009 0.000 0.818 286 A HN 0.511 nan 8.150 nan 0.000 0.443 287 L N 0.095 121.319 121.223 0.002 0.000 2.056 287 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 287 L C 1.626 178.515 176.870 0.031 0.000 1.078 287 L CA 2.424 57.277 54.840 0.021 0.000 0.749 287 L CB -0.680 41.383 42.059 0.008 0.000 0.901 287 L HN 0.325 nan 8.230 nan 0.000 0.433 288 D N -0.938 119.476 120.400 0.024 0.000 2.104 288 D HA -0.259 4.381 4.640 -0.001 0.000 0.194 288 D C 2.400 178.736 176.300 0.059 0.000 0.994 288 D CA 1.606 55.626 54.000 0.034 0.000 0.830 288 D CB -0.823 39.996 40.800 0.032 0.000 0.959 288 D HN 0.557 nan 8.370 nan 0.000 0.452 289 C N 1.169 120.517 119.300 0.080 0.000 2.413 289 C HA -0.098 4.362 4.460 -0.001 0.000 0.276 289 C C 2.900 177.960 174.990 0.116 0.000 1.236 289 C CA 1.669 60.755 59.018 0.112 0.000 1.735 289 C CB -1.085 26.750 27.740 0.157 0.000 2.031 289 C HN 0.342 nan 8.230 nan 0.000 0.474 290 A N -0.296 122.581 122.820 0.095 0.000 1.898 290 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 290 A C 2.337 179.999 177.584 0.129 0.000 1.181 290 A CA 2.198 54.297 52.037 0.105 0.000 0.620 290 A CB -0.804 18.239 19.000 0.073 0.000 0.819 290 A HN 0.496 nan 8.150 nan 0.000 0.442 291 V N 0.956 120.925 119.914 0.091 0.000 2.358 291 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 291 V C 2.247 178.385 176.094 0.074 0.000 1.047 291 V CA 2.034 64.378 62.300 0.073 0.000 1.035 291 V CB -0.899 30.952 31.823 0.046 0.000 0.658 291 V HN 0.543 nan 8.190 nan 0.000 0.452 292 N N -0.752 117.997 118.700 0.082 0.000 2.188 292 N HA -0.167 4.573 4.740 -0.001 0.000 0.184 292 N C 1.768 177.327 175.510 0.083 0.000 1.018 292 N CA 1.509 54.598 53.050 0.065 0.000 0.858 292 N CB -0.379 38.144 38.487 0.059 0.000 0.989 292 N HN 0.617 nan 8.380 nan 0.000 0.426 293 Y N 1.631 121.940 120.300 0.016 0.000 2.163 293 Y HA -0.076 4.473 4.550 -0.000 0.000 0.288 293 Y C 2.321 178.230 175.900 0.015 0.000 1.136 293 Y CA 1.705 59.813 58.100 0.015 0.000 1.147 293 Y CB -0.433 38.038 38.460 0.018 0.000 0.987 293 Y HN 0.060 nan 8.280 nan 0.000 0.509 294 A N 0.008 122.899 122.820 0.119 0.000 2.015 294 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 294 A C 2.011 179.579 177.584 -0.027 0.000 1.163 294 A CA 1.643 53.709 52.037 0.048 0.000 0.646 294 A CB -0.507 18.556 19.000 0.104 0.000 0.806 294 A HN 0.528 nan 8.150 nan 0.000 0.448 295 E N 0.113 120.300 120.200 -0.023 0.000 2.268 295 E HA -0.091 4.258 4.350 -0.001 0.000 0.195 295 E C 0.912 177.469 176.600 -0.071 0.000 0.995 295 E CA 0.730 57.111 56.400 -0.032 0.000 0.836 295 E CB -0.135 29.557 29.700 -0.014 0.000 0.763 295 E HN 0.653 nan 8.360 nan 0.000 0.491 296 N N 0.363 118.982 118.700 -0.136 0.000 2.273 296 N HA -0.013 4.726 4.740 -0.001 0.000 0.192 296 N C 0.532 175.900 175.510 -0.236 0.000 1.132 296 N CA -0.068 52.884 53.050 -0.163 0.000 0.887 296 N CB 0.721 39.116 38.487 -0.154 0.000 1.048 296 N HN -0.085 nan 8.380 nan 0.000 0.490 297 R N 1.658 121.946 120.500 -0.352 0.000 2.298 297 R HA 0.228 4.568 4.340 -0.001 0.000 0.310 297 R C -0.318 175.891 176.300 -0.152 0.000 1.068 297 R CA 0.152 56.044 56.100 -0.347 0.000 0.957 297 R CB 0.235 30.198 30.300 -0.562 0.000 1.003 297 R HN -0.131 nan 8.270 nan 0.000 0.454 298 M N 3.080 122.615 119.600 -0.108 0.000 2.363 298 M HA 0.606 5.085 4.480 -0.001 0.000 0.343 298 M C -0.618 175.654 176.300 -0.046 0.000 1.165 298 M CA -0.756 54.510 55.300 -0.057 0.000 1.046 298 M CB 1.563 34.129 32.600 -0.057 0.000 1.648 298 M HN 0.745 nan 8.290 nan 0.000 0.452 299 A N 2.329 125.149 122.820 0.000 0.000 2.517 299 A HA 0.724 5.044 4.320 -0.001 0.000 0.297 299 A C -0.765 176.897 177.584 0.130 0.000 1.050 299 A CA -0.631 51.395 52.037 -0.018 0.000 0.694 299 A CB 0.606 19.667 19.000 0.101 0.000 1.277 299 A HN 0.811 nan 8.150 nan 0.000 0.400 300 F N 0.908 120.851 119.950 -0.012 0.000 3.067 300 F HA -0.191 4.336 4.527 0.000 0.000 0.279 300 F C 1.657 177.448 175.800 -0.014 0.000 0.945 300 F CA 1.831 59.824 58.000 -0.012 0.000 0.948 300 F CB -1.267 37.726 39.000 -0.012 0.000 0.898 300 F HN 2.181 nan 8.300 nan 0.000 0.746 301 G N -1.827 107.015 108.800 0.070 0.000 2.194 301 G HA2 0.192 4.151 3.960 -0.001 0.000 0.236 301 G HA3 0.192 4.151 3.960 -0.001 0.000 0.236 301 G C 0.103 175.023 174.900 0.034 0.000 0.987 301 G CA 0.059 45.185 45.100 0.044 0.000 0.635 301 G HN 1.756 nan 8.290 nan 0.000 0.520 302 A N -0.691 122.156 122.820 0.045 0.000 2.602 302 A HA 0.907 5.226 4.320 -0.001 0.000 0.290 302 A C -3.044 174.552 177.584 0.020 0.000 1.114 302 A CA -0.879 51.174 52.037 0.027 0.000 0.683 302 A CB 0.948 19.968 19.000 0.032 0.000 1.281 302 A HN 0.107 nan 8.150 nan 0.000 0.416 303 P HA 0.202 nan 4.420 nan 0.000 0.268 303 P C 0.844 178.153 177.300 0.016 0.000 1.208 303 P CA -0.123 62.971 63.100 -0.009 0.000 0.777 303 P CB 0.355 32.046 31.700 -0.015 0.000 0.875 304 L N 1.109 122.340 121.223 0.014 0.000 2.127 304 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 304 L C 2.173 179.070 176.870 0.045 0.000 1.089 304 L CA 2.216 57.084 54.840 0.047 0.000 0.757 304 L CB -1.417 40.679 42.059 0.063 0.000 0.899 304 L HN 0.497 nan 8.230 nan 0.000 0.434 305 T N -3.772 110.803 114.554 0.034 0.000 3.077 305 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 305 T C 1.628 176.349 174.700 0.034 0.000 1.146 305 T CA 0.541 62.664 62.100 0.038 0.000 1.091 305 T CB -0.150 68.736 68.868 0.030 0.000 0.892 305 T HN 0.159 nan 8.240 nan 0.000 0.533 306 K N 0.559 120.976 120.400 0.028 0.000 2.400 306 K HA 0.299 4.619 4.320 -0.001 0.000 0.194 306 K C 0.671 177.280 176.600 0.015 0.000 1.033 306 K CA 0.018 56.318 56.287 0.022 0.000 1.021 306 K CB -0.069 32.443 32.500 0.020 0.000 0.808 306 K HN 0.471 nan 8.250 nan 0.000 0.505 307 L N 1.605 122.839 121.223 0.018 0.000 2.367 307 L HA 0.109 4.449 4.340 -0.001 0.000 0.275 307 L C 1.949 178.813 176.870 -0.010 0.000 1.129 307 L CA -0.026 54.810 54.840 -0.007 0.000 0.839 307 L CB 0.775 42.835 42.059 0.002 0.000 1.133 307 L HN 0.109 nan 8.230 nan 0.000 0.453 308 Q N 2.290 122.054 119.800 -0.060 0.000 2.050 308 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 308 Q C 1.911 177.826 176.000 -0.142 0.000 0.980 308 Q CA 1.509 57.249 55.803 -0.104 0.000 0.840 308 Q CB 0.165 28.770 28.738 -0.222 0.000 0.898 308 Q HN 0.703 nan 8.270 nan 0.000 0.424 309 V N 1.216 121.034 119.914 -0.160 0.000 2.278 309 V HA -0.327 3.793 4.120 -0.001 0.000 0.251 309 V C 2.283 178.405 176.094 0.047 0.000 1.062 309 V CA 1.636 63.881 62.300 -0.092 0.000 1.038 309 V CB -0.501 31.277 31.823 -0.074 0.000 0.646 309 V HN 0.462 nan 8.190 nan 0.000 0.447 310 I N -0.526 120.074 120.570 0.050 0.000 2.315 310 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 310 I C 2.529 178.716 176.117 0.118 0.000 1.117 310 I CA 1.550 62.899 61.300 0.083 0.000 1.404 310 I CB -1.274 36.769 38.000 0.071 0.000 1.071 310 I HN 0.464 nan 8.210 nan 0.000 0.419 311 Q N -0.096 119.788 119.800 0.140 0.000 2.084 311 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 311 Q C 2.268 178.422 176.000 0.255 0.000 0.978 311 Q CA 1.532 57.444 55.803 0.182 0.000 0.844 311 Q CB -0.171 28.691 28.738 0.206 0.000 0.898 311 Q HN 0.301 nan 8.270 nan 0.000 0.426 312 F N 1.167 121.123 119.950 0.010 0.000 2.146 312 F HA -0.139 4.386 4.527 -0.003 0.000 0.298 312 F C 2.069 177.877 175.800 0.014 0.000 1.096 312 F CA 1.118 59.123 58.000 0.009 0.000 1.275 312 F CB -0.274 38.730 39.000 0.006 0.000 1.008 312 F HN -0.043 nan 8.300 nan 0.000 0.480 313 K N 0.081 120.603 120.400 0.202 0.000 2.032 313 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 313 K C 2.081 178.727 176.600 0.077 0.000 1.048 313 K CA 1.604 57.963 56.287 0.119 0.000 0.927 313 K CB -0.592 31.970 32.500 0.104 0.000 0.712 313 K HN 0.255 nan 8.250 nan 0.000 0.441 314 L N 0.216 121.484 121.223 0.076 0.000 2.093 314 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 314 L C 2.542 179.421 176.870 0.016 0.000 1.085 314 L CA 0.854 55.723 54.840 0.048 0.000 0.755 314 L CB -0.474 41.617 42.059 0.053 0.000 0.904 314 L HN 0.210 nan 8.230 nan 0.000 0.435 315 A N -0.052 122.766 122.820 -0.003 0.000 1.902 315 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 315 A C 1.916 179.463 177.584 -0.062 0.000 1.181 315 A CA 1.879 53.881 52.037 -0.058 0.000 0.623 315 A CB -0.451 18.466 19.000 -0.137 0.000 0.818 315 A HN 0.330 nan 8.150 nan 0.000 0.443 316 D N -0.376 119.996 120.400 -0.046 0.000 2.144 316 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 316 D C 1.997 178.289 176.300 -0.014 0.000 0.984 316 D CA 1.388 55.368 54.000 -0.032 0.000 0.834 316 D CB -0.359 40.438 40.800 -0.005 0.000 0.955 316 D HN 0.499 nan 8.370 nan 0.000 0.465 317 M N 0.591 120.192 119.600 0.002 0.000 2.086 317 M HA -0.124 4.355 4.480 -0.001 0.000 0.261 317 M C 2.331 178.624 176.300 -0.012 0.000 1.067 317 M CA 1.592 56.896 55.300 0.007 0.000 1.116 317 M CB -0.186 32.429 32.600 0.024 0.000 1.348 317 M HN -0.025 nan 8.290 nan 0.000 0.407 318 A N 0.138 122.946 122.820 -0.019 0.000 1.902 318 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 318 A C 2.098 179.654 177.584 -0.047 0.000 1.181 318 A CA 1.407 53.424 52.037 -0.032 0.000 0.623 318 A CB -0.829 18.152 19.000 -0.031 0.000 0.818 318 A HN 0.433 nan 8.150 nan 0.000 0.443 319 L N -0.116 121.078 121.223 -0.048 0.000 1.994 319 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 319 L C 2.687 179.526 176.870 -0.051 0.000 1.071 319 L CA 2.337 57.145 54.840 -0.054 0.000 0.745 319 L CB -1.012 41.013 42.059 -0.058 0.000 0.892 319 L HN 0.337 nan 8.230 nan 0.000 0.431 320 A N -0.755 122.041 122.820 -0.040 0.000 1.940 320 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 320 A C 2.233 179.789 177.584 -0.047 0.000 1.176 320 A CA 2.022 54.038 52.037 -0.035 0.000 0.631 320 A CB -1.001 17.988 19.000 -0.018 0.000 0.814 320 A HN 0.502 nan 8.150 nan 0.000 0.446 321 L N 0.026 121.218 121.223 -0.051 0.000 2.044 321 L HA -0.083 4.257 4.340 -0.001 0.000 0.205 321 L C 2.148 178.952 176.870 -0.109 0.000 1.075 321 L CA 2.353 57.153 54.840 -0.068 0.000 0.747 321 L CB -0.856 41.168 42.059 -0.058 0.000 0.903 321 L HN 0.520 nan 8.230 nan 0.000 0.435 322 E N -1.145 118.988 120.200 -0.112 0.000 2.072 322 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 322 E C 2.236 178.739 176.600 -0.160 0.000 0.985 322 E CA 1.199 57.506 56.400 -0.154 0.000 0.801 322 E CB -0.227 29.399 29.700 -0.122 0.000 0.750 322 E HN 0.513 nan 8.360 nan 0.000 0.452 323 S N 0.558 116.192 115.700 -0.110 0.000 2.365 323 S HA -0.241 4.228 4.470 -0.001 0.000 0.225 323 S C 2.116 176.657 174.600 -0.098 0.000 1.039 323 S CA 1.424 59.570 58.200 -0.090 0.000 1.033 323 S CB -0.197 62.967 63.200 -0.060 0.000 0.887 323 S HN 0.357 nan 8.310 nan 0.000 0.447 324 A N 1.254 124.017 122.820 -0.096 0.000 1.930 324 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 324 A C 2.176 179.679 177.584 -0.135 0.000 1.175 324 A CA 1.644 53.630 52.037 -0.085 0.000 0.627 324 A CB -0.655 18.307 19.000 -0.063 0.000 0.815 324 A HN 0.630 nan 8.150 nan 0.000 0.443 325 R N -0.279 120.083 120.500 -0.230 0.000 2.075 325 R HA -0.028 4.311 4.340 -0.001 0.000 0.232 325 R C 1.935 177.916 176.300 -0.532 0.000 1.126 325 R CA 1.370 57.210 56.100 -0.433 0.000 0.963 325 R CB -0.388 29.558 30.300 -0.591 0.000 0.858 325 R HN 0.519 nan 8.270 nan 0.000 0.435 326 L N 0.660 121.663 121.223 -0.367 0.000 2.017 326 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 326 L C 2.486 179.330 176.870 -0.043 0.000 1.073 326 L CA 1.237 55.961 54.840 -0.194 0.000 0.745 326 L CB -0.525 41.459 42.059 -0.124 0.000 0.894 326 L HN 0.278 nan 8.230 nan 0.000 0.432 327 L N -0.674 120.524 121.223 -0.043 0.000 2.043 327 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 327 L C 2.658 179.561 176.870 0.054 0.000 1.075 327 L CA 1.701 56.547 54.840 0.011 0.000 0.752 327 L CB -0.869 41.190 42.059 0.001 0.000 0.891 327 L HN 0.310 nan 8.230 nan 0.000 0.432 328 T N -1.641 112.937 114.554 0.039 0.000 2.708 328 T HA -0.184 4.166 4.350 -0.001 0.000 0.266 328 T C 1.429 176.291 174.700 0.270 0.000 1.037 328 T CA 1.279 63.451 62.100 0.120 0.000 1.146 328 T CB -0.280 68.641 68.868 0.088 0.000 0.865 328 T HN 0.325 nan 8.240 nan 0.000 0.435 329 W N 2.018 123.314 121.300 -0.006 0.000 2.388 329 W HA 0.139 4.799 4.660 0.000 0.000 0.294 329 W C 2.518 179.033 176.519 -0.006 0.000 1.212 329 W CA -0.219 57.122 57.345 -0.008 0.000 1.271 329 W CB -0.952 28.500 29.460 -0.013 0.000 1.126 329 W HN 0.223 nan 8.180 nan 0.000 0.535 330 R N 0.758 121.391 120.500 0.221 0.000 2.080 330 R HA -0.170 4.170 4.340 -0.001 0.000 0.236 330 R C 2.240 178.599 176.300 0.097 0.000 1.137 330 R CA 2.328 58.503 56.100 0.126 0.000 0.943 330 R CB -0.688 29.666 30.300 0.091 0.000 0.846 330 R HN 0.013 nan 8.270 nan 0.000 0.431 331 A N 0.684 123.568 122.820 0.107 0.000 1.902 331 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 331 A C 2.393 179.964 177.584 -0.020 0.000 1.181 331 A CA 1.733 53.821 52.037 0.086 0.000 0.623 331 A CB -0.823 18.252 19.000 0.125 0.000 0.818 331 A HN 0.589 nan 8.150 nan 0.000 0.443 332 A N -0.585 122.258 122.820 0.037 0.000 1.902 332 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 332 A C 2.250 179.811 177.584 -0.039 0.000 1.181 332 A CA 1.802 53.852 52.037 0.022 0.000 0.623 332 A CB -0.525 18.526 19.000 0.085 0.000 0.818 332 A HN 0.533 nan 8.150 nan 0.000 0.443 333 M N -0.774 118.817 119.600 -0.015 0.000 2.229 333 M HA -0.033 4.446 4.480 -0.001 0.000 0.264 333 M C 2.018 178.295 176.300 -0.038 0.000 1.063 333 M CA 1.045 56.326 55.300 -0.032 0.000 1.114 333 M CB -0.396 32.198 32.600 -0.011 0.000 1.387 333 M HN 0.360 nan 8.290 nan 0.000 0.420 334 L N 0.107 121.314 121.223 -0.028 0.000 2.056 334 L HA -0.208 4.132 4.340 -0.001 0.000 0.207 334 L C 2.575 179.413 176.870 -0.053 0.000 1.078 334 L CA 1.305 56.147 54.840 0.004 0.000 0.749 334 L CB -0.598 41.516 42.059 0.092 0.000 0.901 334 L HN 0.291 nan 8.230 nan 0.000 0.433 335 K N 0.178 120.400 120.400 -0.296 0.000 2.026 335 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 335 K C 1.664 178.109 176.600 -0.259 0.000 1.048 335 K CA 1.887 57.844 56.287 -0.549 0.000 0.929 335 K CB -0.072 31.693 32.500 -1.225 0.000 0.713 335 K HN 0.171 nan 8.250 nan 0.000 0.439 336 D N 0.764 121.058 120.400 -0.177 0.000 2.149 336 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 336 D C 0.958 177.222 176.300 -0.060 0.000 0.990 336 D CA 0.934 54.880 54.000 -0.090 0.000 0.839 336 D CB -0.196 40.578 40.800 -0.044 0.000 0.948 336 D HN 0.311 nan 8.370 nan 0.000 0.460 337 N N 0.293 118.966 118.700 -0.046 0.000 2.276 337 N HA -0.033 4.707 4.740 -0.001 0.000 0.212 337 N C -0.363 175.142 175.510 -0.009 0.000 1.127 337 N CA 0.076 53.113 53.050 -0.023 0.000 0.834 337 N CB 0.690 39.169 38.487 -0.014 0.000 1.014 337 N HN -0.103 nan 8.380 nan 0.000 0.491 338 K N -0.219 120.175 120.400 -0.010 0.000 3.096 338 K HA -0.190 4.129 4.320 -0.001 0.000 0.266 338 K C -0.121 176.505 176.600 0.042 0.000 1.043 338 K CA 0.876 57.170 56.287 0.012 0.000 0.758 338 K CB -2.057 30.439 32.500 -0.005 0.000 1.260 338 K HN 0.438 nan 8.250 nan 0.000 0.481 339 K N -0.141 120.305 120.400 0.076 0.000 2.267 339 K HA 0.546 4.866 4.320 -0.001 0.000 0.246 339 K C -2.642 174.056 176.600 0.164 0.000 0.954 339 K CA -2.515 53.825 56.287 0.087 0.000 0.824 339 K CB 1.382 33.922 32.500 0.066 0.000 1.167 339 K HN -0.102 nan 8.250 nan 0.000 0.431 340 P HA 0.043 nan 4.420 nan 0.000 0.267 340 P C -0.641 176.729 177.300 0.117 0.000 1.200 340 P CA 0.176 63.299 63.100 0.037 0.000 0.772 340 P CB 0.163 31.858 31.700 -0.009 0.000 0.855 341 F N -0.609 119.307 119.950 -0.056 0.000 2.895 341 F HA 0.402 4.929 4.527 -0.001 0.000 0.334 341 F C 0.709 176.451 175.800 -0.096 0.000 1.252 341 F CA -0.337 57.627 58.000 -0.060 0.000 1.056 341 F CB -1.240 37.735 39.000 -0.040 0.000 1.311 341 F HN -0.000 nan 8.300 nan 0.000 0.506 342 I N 1.067 121.364 120.570 -0.456 0.000 2.142 342 I HA -0.218 3.952 4.170 -0.001 0.000 0.240 342 I C 2.740 178.657 176.117 -0.333 0.000 1.078 342 I CA 1.744 62.760 61.300 -0.473 0.000 1.343 342 I CB -0.307 37.311 38.000 -0.637 0.000 1.046 342 I HN 0.273 nan 8.210 nan 0.000 0.405 343 K N 1.187 121.359 120.400 -0.380 0.000 2.057 343 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 343 K C 1.954 178.527 176.600 -0.045 0.000 1.049 343 K CA 1.832 58.006 56.287 -0.189 0.000 0.931 343 K CB 0.047 32.491 32.500 -0.093 0.000 0.714 343 K HN 0.220 nan 8.250 nan 0.000 0.440 344 E N 0.362 120.564 120.200 0.003 0.000 2.106 344 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 344 E C 1.822 178.479 176.600 0.094 0.000 0.984 344 E CA 1.213 57.652 56.400 0.065 0.000 0.806 344 E CB -0.180 29.580 29.700 0.101 0.000 0.750 344 E HN 0.430 nan 8.360 nan 0.000 0.458 345 A N 1.149 124.054 122.820 0.142 0.000 1.902 345 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 345 A C 2.381 180.014 177.584 0.082 0.000 1.181 345 A CA 1.809 53.942 52.037 0.160 0.000 0.623 345 A CB -0.895 18.269 19.000 0.273 0.000 0.818 345 A HN 0.289 nan 8.150 nan 0.000 0.443 346 A N -0.591 122.251 122.820 0.036 0.000 1.902 346 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 346 A C 2.279 179.880 177.584 0.029 0.000 1.181 346 A CA 1.854 53.904 52.037 0.022 0.000 0.623 346 A CB -0.558 18.441 19.000 -0.001 0.000 0.818 346 A HN 0.534 nan 8.150 nan 0.000 0.443 347 M N -0.653 118.965 119.600 0.030 0.000 2.080 347 M HA -0.199 4.281 4.480 -0.001 0.000 0.260 347 M C 2.603 178.921 176.300 0.029 0.000 1.068 347 M CA 1.586 56.903 55.300 0.029 0.000 1.109 347 M CB -0.506 32.112 32.600 0.030 0.000 1.342 347 M HN 0.509 nan 8.290 nan 0.000 0.405 348 A N 0.239 123.083 122.820 0.040 0.000 1.865 348 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 348 A C 2.233 179.837 177.584 0.033 0.000 1.191 348 A CA 1.852 53.911 52.037 0.037 0.000 0.623 348 A CB -0.715 18.322 19.000 0.062 0.000 0.826 348 A HN 0.333 nan 8.150 nan 0.000 0.444 349 K N -0.598 119.828 120.400 0.042 0.000 2.057 349 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 349 K C 1.962 178.581 176.600 0.032 0.000 1.049 349 K CA 1.622 57.934 56.287 0.041 0.000 0.931 349 K CB -0.510 32.019 32.500 0.048 0.000 0.714 349 K HN 0.364 nan 8.250 nan 0.000 0.440 350 L N 1.170 122.409 121.223 0.028 0.000 1.994 350 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 350 L C 2.329 179.207 176.870 0.013 0.000 1.071 350 L CA 2.324 57.176 54.840 0.020 0.000 0.745 350 L CB -1.065 41.006 42.059 0.019 0.000 0.892 350 L HN 0.194 nan 8.230 nan 0.000 0.431 351 A N -0.496 122.329 122.820 0.010 0.000 1.858 351 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 351 A C 2.456 180.038 177.584 -0.004 0.000 1.190 351 A CA 2.219 54.256 52.037 0.000 0.000 0.617 351 A CB -1.378 17.618 19.000 -0.006 0.000 0.827 351 A HN 0.603 nan 8.150 nan 0.000 0.443 352 A N 0.277 123.096 122.820 -0.003 0.000 1.883 352 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 352 A C 2.575 180.161 177.584 0.003 0.000 1.186 352 A CA 2.844 54.877 52.037 -0.006 0.000 0.624 352 A CB -1.132 17.866 19.000 -0.003 0.000 0.822 352 A HN 1.090 nan 8.150 nan 0.000 0.444 353 S N -0.431 115.276 115.700 0.012 0.000 2.368 353 S HA -0.167 4.303 4.470 -0.001 0.000 0.224 353 S C 1.725 176.327 174.600 0.003 0.000 1.029 353 S CA 1.459 59.666 58.200 0.012 0.000 0.988 353 S CB -0.457 62.756 63.200 0.022 0.000 0.838 353 S HN 0.654 nan 8.310 nan 0.000 0.462 354 E N 1.353 121.554 120.200 0.002 0.000 2.152 354 E HA 0.094 4.444 4.350 -0.001 0.000 0.192 354 E C 2.373 178.978 176.600 0.008 0.000 0.983 354 E CA 0.727 57.128 56.400 0.001 0.000 0.818 354 E CB -0.341 29.358 29.700 -0.001 0.000 0.758 354 E HN 0.708 nan 8.360 nan 0.000 0.467 355 A N 1.523 124.346 122.820 0.005 0.000 1.877 355 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 355 A C 2.408 180.007 177.584 0.024 0.000 1.186 355 A CA 1.687 53.729 52.037 0.009 0.000 0.620 355 A CB -0.729 18.267 19.000 -0.006 0.000 0.822 355 A HN 0.305 nan 8.150 nan 0.000 0.443 356 A N -1.099 121.732 122.820 0.019 0.000 1.917 356 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 356 A C 2.324 179.948 177.584 0.066 0.000 1.182 356 A CA 2.531 54.586 52.037 0.031 0.000 0.633 356 A CB -1.349 17.661 19.000 0.016 0.000 0.819 356 A HN 0.438 nan 8.150 nan 0.000 0.448 357 T N -0.287 114.299 114.554 0.052 0.000 2.777 357 T HA 0.086 4.436 4.350 -0.001 0.000 0.266 357 T C 2.189 176.988 174.700 0.165 0.000 1.040 357 T CA 1.435 63.584 62.100 0.082 0.000 1.141 357 T CB -0.331 68.543 68.868 0.009 0.000 0.868 357 T HN 0.597 nan 8.240 nan 0.000 0.444 358 A N 0.846 123.728 122.820 0.104 0.000 1.929 358 A HA 0.094 4.414 4.320 -0.001 0.000 0.216 358 A C 2.214 179.882 177.584 0.140 0.000 1.176 358 A CA 0.914 53.014 52.037 0.106 0.000 0.628 358 A CB -0.593 18.434 19.000 0.046 0.000 0.816 358 A HN 0.505 nan 8.150 nan 0.000 0.444 359 I N 0.652 121.286 120.570 0.107 0.000 2.252 359 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 359 I C 2.859 179.050 176.117 0.124 0.000 1.102 359 I CA 1.530 62.886 61.300 0.093 0.000 1.385 359 I CB -0.175 37.855 38.000 0.051 0.000 1.064 359 I HN 0.492 nan 8.210 nan 0.000 0.414 360 S N -0.370 115.434 115.700 0.174 0.000 2.387 360 S HA -0.247 4.222 4.470 -0.001 0.000 0.226 360 S C 2.155 176.863 174.600 0.180 0.000 1.026 360 S CA 0.899 59.228 58.200 0.214 0.000 0.972 360 S CB -0.718 62.659 63.200 0.295 0.000 0.814 360 S HN 0.493 nan 8.310 nan 0.000 0.477 361 H N 1.664 120.831 119.070 0.162 0.000 2.290 361 H HA -0.045 4.510 4.556 -0.001 0.000 0.298 361 H C 2.059 177.346 175.328 -0.069 0.000 1.087 361 H CA 2.132 58.151 56.048 -0.047 0.000 1.291 361 H CB -0.312 29.526 29.762 0.128 0.000 1.369 361 H HN 0.379 nan 8.280 nan 0.000 0.492 362 Q N 0.203 120.100 119.800 0.162 0.000 2.224 362 Q HA -0.039 4.300 4.340 -0.001 0.000 0.203 362 Q C 2.417 178.421 176.000 0.007 0.000 0.970 362 Q CA 0.963 56.822 55.803 0.094 0.000 0.865 362 Q CB -0.403 28.410 28.738 0.126 0.000 0.922 362 Q HN 0.554 nan 8.270 nan 0.000 0.445 363 A N 0.951 123.774 122.820 0.006 0.000 1.877 363 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 363 A C 2.169 179.704 177.584 -0.082 0.000 1.186 363 A CA 1.007 53.042 52.037 -0.004 0.000 0.620 363 A CB -0.648 18.381 19.000 0.047 0.000 0.822 363 A HN 0.299 nan 8.150 nan 0.000 0.443 364 I N -0.837 119.640 120.570 -0.156 0.000 2.163 364 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 364 I C 2.818 178.809 176.117 -0.209 0.000 1.085 364 I CA 1.954 63.117 61.300 -0.229 0.000 1.347 364 I CB -0.300 37.472 38.000 -0.381 0.000 1.044 364 I HN 0.399 nan 8.210 nan 0.000 0.408 365 Q N 1.157 120.825 119.800 -0.220 0.000 2.084 365 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 365 Q C 2.036 177.999 176.000 -0.061 0.000 0.978 365 Q CA 1.836 57.553 55.803 -0.143 0.000 0.844 365 Q CB -0.264 28.416 28.738 -0.097 0.000 0.898 365 Q HN 0.506 nan 8.270 nan 0.000 0.426 366 I N -0.417 120.134 120.570 -0.031 0.000 2.286 366 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 366 I C 1.420 177.553 176.117 0.027 0.000 1.115 366 I CA 0.500 61.819 61.300 0.031 0.000 1.392 366 I CB -0.114 37.926 38.000 0.067 0.000 1.065 366 I HN 0.214 nan 8.210 nan 0.000 0.418 367 L N 0.352 121.483 121.223 -0.153 0.000 2.291 367 L HA 0.062 4.402 4.340 -0.001 0.000 0.214 367 L C 1.590 178.335 176.870 -0.210 0.000 1.120 367 L CA 1.354 55.922 54.840 -0.453 0.000 0.799 367 L CB -1.335 40.385 42.059 -0.564 0.000 0.925 367 L HN 0.436 nan 8.230 nan 0.000 0.446 368 G N -0.766 107.978 108.800 -0.094 0.000 2.556 368 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.283 368 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.283 368 G C 1.080 175.942 174.900 -0.063 0.000 1.177 368 G CA 0.210 45.282 45.100 -0.047 0.000 0.978 368 G HN 0.439 nan 8.290 nan 0.000 0.554 369 G N -1.092 107.688 108.800 -0.033 0.000 2.440 369 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.218 369 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.218 369 G C 1.888 176.783 174.900 -0.009 0.000 1.154 369 G CA 2.202 47.293 45.100 -0.015 0.000 0.767 369 G HN 0.573 nan 8.290 nan 0.000 0.552 370 M N 1.300 120.869 119.600 -0.051 0.000 2.346 370 M HA -0.035 4.445 4.480 -0.001 0.000 0.263 370 M C 2.644 178.862 176.300 -0.136 0.000 1.064 370 M CA 0.954 56.196 55.300 -0.096 0.000 1.083 370 M CB -1.433 31.073 32.600 -0.157 0.000 1.399 370 M HN 0.289 nan 8.290 nan 0.000 0.435 371 G N -2.284 106.432 108.800 -0.140 0.000 2.484 371 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 371 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 371 G C 1.269 176.144 174.900 -0.041 0.000 1.130 371 G CA 0.099 45.122 45.100 -0.129 0.000 0.784 371 G HN 0.438 nan 8.290 nan 0.000 0.543 372 Y N 0.813 121.032 120.300 -0.135 0.000 2.457 372 Y HA 0.344 4.893 4.550 -0.001 0.000 0.263 372 Y C 0.886 176.741 175.900 -0.075 0.000 1.164 372 Y CA -0.889 57.148 58.100 -0.104 0.000 1.274 372 Y CB 0.434 38.843 38.460 -0.085 0.000 1.097 372 Y HN 0.092 nan 8.280 nan 0.000 0.523 373 V N -2.570 117.314 119.914 -0.050 0.000 2.919 373 V HA 0.379 4.498 4.120 -0.001 0.000 0.316 373 V C 1.034 177.071 176.094 -0.096 0.000 1.077 373 V CA -0.034 62.222 62.300 -0.073 0.000 0.977 373 V CB 1.179 32.993 31.823 -0.016 0.000 1.039 373 V HN 0.177 nan 8.190 nan 0.000 0.441 374 T N -2.069 112.432 114.554 -0.089 0.000 3.072 374 T HA -0.032 4.318 4.350 -0.001 0.000 0.266 374 T C 1.165 175.827 174.700 -0.064 0.000 1.127 374 T CA 0.982 63.030 62.100 -0.086 0.000 1.107 374 T CB -0.383 68.440 68.868 -0.076 0.000 0.910 374 T HN 0.755 nan 8.240 nan 0.000 0.513 375 E N 1.001 121.174 120.200 -0.046 0.000 2.160 375 E HA 0.009 4.358 4.350 -0.001 0.000 0.195 375 E C 0.840 177.421 176.600 -0.032 0.000 0.991 375 E CA 0.846 57.229 56.400 -0.028 0.000 0.810 375 E CB -0.208 29.484 29.700 -0.013 0.000 0.742 375 E HN 0.526 nan 8.360 nan 0.000 0.466 376 M N 0.229 119.794 119.600 -0.059 0.000 2.644 376 M HA 0.211 4.691 4.480 -0.001 0.000 0.316 376 M C -1.816 174.419 176.300 -0.108 0.000 1.200 376 M CA -2.453 52.806 55.300 -0.069 0.000 0.944 376 M CB 1.101 33.639 32.600 -0.104 0.000 1.691 376 M HN -0.284 nan 8.290 nan 0.000 0.471 377 P HA 0.128 nan 4.420 nan 0.000 0.249 377 P C 0.859 177.850 177.300 -0.515 0.000 1.229 377 P CA 0.546 63.482 63.100 -0.272 0.000 0.788 377 P CB 0.002 31.617 31.700 -0.142 0.000 1.072 378 A N 2.138 124.812 122.820 -0.243 0.000 1.883 378 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 378 A C 2.234 179.732 177.584 -0.143 0.000 1.186 378 A CA 2.236 54.193 52.037 -0.133 0.000 0.624 378 A CB -1.168 17.776 19.000 -0.093 0.000 0.822 378 A HN 0.323 nan 8.150 nan 0.000 0.444 379 E N 0.139 120.246 120.200 -0.156 0.000 2.153 379 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 379 E C 1.966 178.523 176.600 -0.071 0.000 0.988 379 E CA 1.424 57.766 56.400 -0.098 0.000 0.811 379 E CB -0.432 29.175 29.700 -0.155 0.000 0.746 379 E HN 0.648 nan 8.360 nan 0.000 0.466 380 R N -0.084 120.303 120.500 -0.188 0.000 2.073 380 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 380 R C 2.086 178.337 176.300 -0.082 0.000 1.134 380 R CA 1.690 57.686 56.100 -0.174 0.000 0.952 380 R CB -0.317 29.836 30.300 -0.245 0.000 0.850 380 R HN 0.348 nan 8.270 nan 0.000 0.433 381 H N -0.847 118.240 119.070 0.029 0.000 2.352 381 H HA -0.194 4.361 4.556 -0.001 0.000 0.299 381 H C 1.815 177.200 175.328 0.093 0.000 1.097 381 H CA 1.643 57.717 56.048 0.045 0.000 1.311 381 H CB -0.844 28.947 29.762 0.049 0.000 1.377 381 H HN 0.308 nan 8.280 nan 0.000 0.504 382 Y N 2.019 122.355 120.300 0.060 0.000 2.165 382 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 382 Y C 2.598 178.502 175.900 0.006 0.000 1.155 382 Y CA 1.410 59.530 58.100 0.034 0.000 1.164 382 Y CB -0.099 38.367 38.460 0.010 0.000 0.978 382 Y HN 0.002 nan 8.280 nan 0.000 0.513 383 R N -0.345 120.166 120.500 0.019 0.000 2.062 383 R HA -0.128 4.211 4.340 -0.001 0.000 0.229 383 R C 1.811 178.058 176.300 -0.088 0.000 1.128 383 R CA 1.463 57.515 56.100 -0.081 0.000 0.960 383 R CB -0.346 29.923 30.300 -0.051 0.000 0.855 383 R HN 0.317 nan 8.270 nan 0.000 0.432 384 D N 0.822 121.202 120.400 -0.034 0.000 2.097 384 D HA -0.117 4.523 4.640 -0.001 0.000 0.195 384 D C 1.835 178.105 176.300 -0.050 0.000 0.989 384 D CA 1.536 55.517 54.000 -0.030 0.000 0.827 384 D CB -0.377 40.438 40.800 0.026 0.000 0.966 384 D HN 0.205 nan 8.370 nan 0.000 0.456 385 A N 0.770 123.577 122.820 -0.020 0.000 1.986 385 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 385 A C 2.160 179.685 177.584 -0.099 0.000 1.171 385 A CA 1.907 53.925 52.037 -0.031 0.000 0.640 385 A CB -0.490 18.523 19.000 0.021 0.000 0.811 385 A HN 0.064 nan 8.150 nan 0.000 0.451 386 R N -0.584 119.820 120.500 -0.160 0.000 2.115 386 R HA -0.038 4.302 4.340 -0.001 0.000 0.230 386 R C 1.676 177.849 176.300 -0.211 0.000 1.111 386 R CA 1.320 57.301 56.100 -0.198 0.000 0.976 386 R CB -0.693 29.457 30.300 -0.250 0.000 0.870 386 R HN 0.453 nan 8.270 nan 0.000 0.445 387 I N 0.715 121.124 120.570 -0.267 0.000 2.394 387 I HA -0.196 3.973 4.170 -0.001 0.000 0.251 387 I C 1.751 177.577 176.117 -0.485 0.000 1.136 387 I CA 1.980 63.004 61.300 -0.459 0.000 1.425 387 I CB -0.660 36.949 38.000 -0.651 0.000 1.079 387 I HN 0.435 nan 8.210 nan 0.000 0.425 388 T N -2.679 111.732 114.554 -0.238 0.000 2.962 388 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 388 T C 1.544 176.247 174.700 0.004 0.000 1.088 388 T CA 1.320 63.406 62.100 -0.023 0.000 1.127 388 T CB -0.564 68.329 68.868 0.041 0.000 0.883 388 T HN 0.512 nan 8.240 nan 0.000 0.493 389 E N 0.165 120.328 120.200 -0.061 0.000 2.481 389 E HA 0.219 4.569 4.350 -0.001 0.000 0.195 389 E C 1.528 178.103 176.600 -0.041 0.000 1.047 389 E CA 0.305 56.683 56.400 -0.038 0.000 0.867 389 E CB -0.008 29.660 29.700 -0.053 0.000 0.858 389 E HN 0.626 nan 8.360 nan 0.000 0.513 390 I N -0.237 120.285 120.570 -0.080 0.000 3.132 390 I HA 0.015 4.184 4.170 -0.001 0.000 0.255 390 I C 1.264 177.396 176.117 0.024 0.000 1.118 390 I CA -0.153 61.097 61.300 -0.083 0.000 1.463 390 I CB 0.000 37.887 38.000 -0.188 0.000 1.356 390 I HN 0.022 nan 8.210 nan 0.000 0.463 391 Y N 1.377 121.630 120.300 -0.079 0.000 2.298 391 Y HA 0.303 4.853 4.550 -0.001 0.000 0.329 391 Y C 0.233 176.117 175.900 -0.026 0.000 1.293 391 Y CA -1.143 56.922 58.100 -0.059 0.000 1.388 391 Y CB 0.387 38.821 38.460 -0.043 0.000 1.309 391 Y HN 0.186 nan 8.280 nan 0.000 0.544 392 E N 0.475 120.728 120.200 0.087 0.000 2.586 392 E HA -0.178 4.172 4.350 -0.001 0.000 0.259 392 E C 0.192 176.803 176.600 0.019 0.000 1.107 392 E CA 0.890 57.277 56.400 -0.023 0.000 0.754 392 E CB -1.859 27.765 29.700 -0.128 0.000 1.335 392 E HN 1.301 nan 8.360 nan 0.000 0.411 393 G N 0.481 109.307 108.800 0.044 0.000 3.445 393 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.686 393 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.686 393 G C 0.206 175.129 174.900 0.039 0.000 1.113 393 G CA -0.172 44.948 45.100 0.034 0.000 0.974 393 G HN 0.554 nan 8.290 nan 0.000 0.492 394 T N 0.595 115.163 114.554 0.024 0.000 2.855 394 T HA 0.442 4.792 4.350 -0.001 0.000 0.322 394 T C 1.912 176.621 174.700 0.015 0.000 1.088 394 T CA 0.671 62.777 62.100 0.010 0.000 1.104 394 T CB 1.207 70.073 68.868 -0.003 0.000 0.996 394 T HN 1.115 nan 8.240 nan 0.000 0.549 395 S N 1.249 116.953 115.700 0.007 0.000 2.387 395 S HA -0.155 4.315 4.470 -0.001 0.000 0.230 395 S C 1.968 176.575 174.600 0.011 0.000 1.035 395 S CA 1.721 59.926 58.200 0.009 0.000 1.014 395 S CB -0.514 62.686 63.200 0.000 0.000 0.836 395 S HN 0.833 nan 8.310 nan 0.000 0.466 396 E N 0.946 121.151 120.200 0.009 0.000 2.047 396 E HA -0.031 4.319 4.350 -0.001 0.000 0.191 396 E C 1.940 178.553 176.600 0.020 0.000 0.987 396 E CA 0.644 57.052 56.400 0.012 0.000 0.799 396 E CB -0.389 29.317 29.700 0.009 0.000 0.752 396 E HN 0.312 nan 8.360 nan 0.000 0.449 397 I N 1.193 121.777 120.570 0.023 0.000 2.208 397 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 397 I C 2.091 178.228 176.117 0.033 0.000 1.097 397 I CA 1.368 62.686 61.300 0.031 0.000 1.363 397 I CB -0.588 37.431 38.000 0.032 0.000 1.051 397 I HN 0.078 nan 8.210 nan 0.000 0.413 398 Q N 0.133 119.950 119.800 0.028 0.000 2.061 398 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 398 Q C 2.464 178.484 176.000 0.033 0.000 0.984 398 Q CA 1.561 57.381 55.803 0.029 0.000 0.846 398 Q CB -0.579 28.175 28.738 0.026 0.000 0.902 398 Q HN 0.511 nan 8.270 nan 0.000 0.421 399 R N 0.145 120.663 120.500 0.029 0.000 2.091 399 R HA -0.058 4.282 4.340 -0.001 0.000 0.238 399 R C 2.522 178.846 176.300 0.039 0.000 1.136 399 R CA 0.979 57.098 56.100 0.031 0.000 0.959 399 R CB -0.380 29.933 30.300 0.022 0.000 0.856 399 R HN 0.212 nan 8.270 nan 0.000 0.437 400 L N 0.042 121.289 121.223 0.040 0.000 2.093 400 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 400 L C 2.334 179.245 176.870 0.069 0.000 1.085 400 L CA 0.864 55.731 54.840 0.045 0.000 0.755 400 L CB -0.339 41.744 42.059 0.040 0.000 0.904 400 L HN 0.049 nan 8.230 nan 0.000 0.435 401 V N 0.117 120.079 119.914 0.080 0.000 2.307 401 V HA -0.273 3.846 4.120 -0.001 0.000 0.245 401 V C 2.296 178.494 176.094 0.173 0.000 1.045 401 V CA 1.778 64.157 62.300 0.131 0.000 1.024 401 V CB -0.239 31.631 31.823 0.079 0.000 0.651 401 V HN 0.281 nan 8.190 nan 0.000 0.449 402 I N 0.499 121.129 120.570 0.099 0.000 2.179 402 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 402 I C 2.650 178.837 176.117 0.117 0.000 1.088 402 I CA 1.598 62.955 61.300 0.095 0.000 1.357 402 I CB -0.614 37.421 38.000 0.058 0.000 1.051 402 I HN 0.262 nan 8.210 nan 0.000 0.409 403 A N 0.820 123.691 122.820 0.086 0.000 1.883 403 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 403 A C 2.467 180.091 177.584 0.066 0.000 1.186 403 A CA 1.989 54.066 52.037 0.065 0.000 0.624 403 A CB -1.576 17.447 19.000 0.039 0.000 0.822 403 A HN 0.463 nan 8.150 nan 0.000 0.444 404 G N -1.262 107.577 108.800 0.065 0.000 2.446 404 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 404 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 404 G C 1.412 176.280 174.900 -0.053 0.000 1.168 404 G CA 1.438 46.538 45.100 -0.001 0.000 0.771 404 G HN 0.703 nan 8.290 nan 0.000 0.551 405 H N -0.831 118.258 119.070 0.031 0.000 2.436 405 H HA 0.121 4.676 4.556 -0.001 0.000 0.294 405 H C 2.245 177.607 175.328 0.057 0.000 1.048 405 H CA 0.775 56.843 56.048 0.032 0.000 1.353 405 H CB -0.075 29.696 29.762 0.016 0.000 1.414 405 H HN 0.274 nan 8.280 nan 0.000 0.536 406 L N 0.432 121.762 121.223 0.178 0.000 1.989 406 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 406 L C 1.823 178.839 176.870 0.242 0.000 1.071 406 L CA 1.663 56.618 54.840 0.193 0.000 0.749 406 L CB -0.659 41.499 42.059 0.165 0.000 0.890 406 L HN 0.278 nan 8.230 nan 0.000 0.431 407 L N -1.086 120.226 121.223 0.148 0.000 2.093 407 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 407 L C 2.754 179.693 176.870 0.115 0.000 1.085 407 L CA 1.151 56.067 54.840 0.126 0.000 0.755 407 L CB -0.541 41.540 42.059 0.035 0.000 0.904 407 L HN 0.270 nan 8.230 nan 0.000 0.435 408 R N 0.019 120.547 120.500 0.047 0.000 2.105 408 R HA -0.158 4.181 4.340 -0.001 0.000 0.239 408 R C 2.629 178.955 176.300 0.043 0.000 1.135 408 R CA 1.713 57.821 56.100 0.013 0.000 0.967 408 R CB -0.418 29.844 30.300 -0.065 0.000 0.861 408 R HN 0.478 nan 8.270 nan 0.000 0.442 409 S N -0.292 115.447 115.700 0.066 0.000 2.402 409 S HA -0.145 4.324 4.470 -0.001 0.000 0.229 409 S C 1.806 176.373 174.600 -0.054 0.000 1.021 409 S CA 0.788 58.989 58.200 0.002 0.000 0.974 409 S CB -0.368 62.820 63.200 -0.020 0.000 0.800 409 S HN 0.327 nan 8.310 nan 0.000 0.484 410 Y N 1.783 122.087 120.300 0.006 0.000 2.263 410 Y HA 0.218 4.768 4.550 -0.001 0.000 0.292 410 Y C 2.834 178.733 175.900 -0.001 0.000 1.130 410 Y CA 0.977 59.080 58.100 0.004 0.000 1.179 410 Y CB -0.173 38.289 38.460 0.003 0.000 0.998 410 Y HN 0.183 nan 8.280 nan 0.000 0.532 411 R N -0.439 120.143 120.500 0.137 0.000 2.148 411 R HA -0.088 4.251 4.340 -0.001 0.000 0.223 411 R C 2.137 178.459 176.300 0.037 0.000 1.088 411 R CA 1.415 57.558 56.100 0.072 0.000 0.985 411 R CB -0.253 30.074 30.300 0.046 0.000 0.880 411 R HN 0.298 nan 8.270 nan 0.000 0.451 412 S N 0.194 115.907 115.700 0.021 0.000 2.470 412 S HA 0.181 4.651 4.470 -0.001 0.000 0.225 412 S C 1.114 175.710 174.600 -0.006 0.000 1.006 412 S CA 0.069 58.271 58.200 0.003 0.000 0.934 412 S CB 0.193 63.391 63.200 -0.004 0.000 0.778 412 S HN 0.288 nan 8.310 nan 0.000 0.517 413 A N 0.000 122.810 122.820 -0.016 0.000 2.254 413 A HA 0.000 4.319 4.320 -0.001 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 -0.071 0.000 0.831 413 A HN 0.000 nan 8.150 nan 0.000 0.486