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 2uxo_1_B DATA FIRST_RESID 6 DATA SEQUENCE KEEAQETRAQ IIEAAERAFY KRGVARTTLA DIAELAGVTR GAIYWHFNNK DATA SEQUENCE AELVQALLDS LHETHDHLAR ASESEDEVDP LGCMRKLLLQ VFNELVLDAR DATA SEQUENCE TRRINEILHH KCEFTDDMCE IRQQRQSAVL DCHKGITLAL ANAVRRGQLP DATA SEQUENCE GELDAERAAV AMFAYVDGLI RRWLLLPDSV DLLGDVEKWV DTGLDMLRLS DATA SEQUENCE PALRK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.615 176.600 0.025 0.000 0.988 6 K CA 0.000 56.315 56.287 0.047 0.000 0.838 6 K CB 0.000 32.552 32.500 0.086 0.000 1.064 7 E N -0.026 120.189 120.200 0.024 0.000 2.016 7 E HA 0.401 4.761 4.350 0.017 0.000 0.200 7 E C 1.304 177.875 176.600 -0.048 0.000 0.949 7 E CA 1.438 57.833 56.400 -0.009 0.000 0.879 7 E CB -1.081 28.617 29.700 -0.004 0.000 0.846 7 E HN 1.771 nan 8.360 nan 0.000 0.507 8 E N 0.227 120.359 120.200 -0.114 0.000 2.257 8 E HA 0.586 4.946 4.350 0.017 0.000 0.278 8 E C 0.384 176.912 176.600 -0.119 0.000 1.049 8 E CA -0.132 56.143 56.400 -0.209 0.000 0.876 8 E CB -0.121 29.293 29.700 -0.478 0.000 1.035 8 E HN 1.242 nan 8.360 nan 0.000 0.419 9 A N 2.263 125.057 122.820 -0.043 0.000 2.616 9 A HA 0.360 4.690 4.320 0.017 0.000 0.234 9 A C 1.700 179.385 177.584 0.169 0.000 1.024 9 A CA 1.097 53.163 52.037 0.049 0.000 0.758 9 A CB -0.330 18.691 19.000 0.036 0.000 0.939 9 A HN 1.444 nan 8.150 nan 0.000 0.510 10 Q N 1.117 121.012 119.800 0.158 0.000 2.187 10 Q HA 0.079 4.429 4.340 0.017 0.000 0.199 10 Q C 2.127 178.188 176.000 0.101 0.000 0.957 10 Q CA 2.294 58.213 55.803 0.193 0.000 0.857 10 Q CB -1.329 27.485 28.738 0.126 0.000 0.929 10 Q HN 1.409 nan 8.270 nan 0.000 0.453 11 E N 0.604 120.839 120.200 0.060 0.000 2.110 11 E HA -0.166 4.194 4.350 0.017 0.000 0.193 11 E C 2.246 178.845 176.600 -0.003 0.000 0.988 11 E CA 1.679 58.091 56.400 0.019 0.000 0.804 11 E CB -1.547 28.162 29.700 0.016 0.000 0.745 11 E HN 0.715 nan 8.360 nan 0.000 0.458 12 T N -0.116 114.454 114.554 0.027 0.000 2.751 12 T HA -0.270 4.090 4.350 0.017 0.000 0.268 12 T C 2.004 176.648 174.700 -0.094 0.000 1.045 12 T CA 1.589 63.702 62.100 0.022 0.000 1.142 12 T CB -0.284 68.658 68.868 0.124 0.000 0.851 12 T HN 0.534 nan 8.240 nan 0.000 0.474 13 R N 0.833 121.157 120.500 -0.293 0.000 2.070 13 R HA -0.019 4.331 4.340 0.017 0.000 0.232 13 R C 2.696 178.931 176.300 -0.108 0.000 1.138 13 R CA 1.476 57.297 56.100 -0.464 0.000 0.936 13 R CB -0.529 29.396 30.300 -0.625 0.000 0.839 13 R HN 0.375 nan 8.270 nan 0.000 0.429 14 A N 0.102 122.883 122.820 -0.066 0.000 2.024 14 A HA -0.211 4.119 4.320 0.017 0.000 0.220 14 A C 2.288 179.860 177.584 -0.020 0.000 1.164 14 A CA 2.069 54.093 52.037 -0.022 0.000 0.643 14 A CB -0.908 18.082 19.000 -0.016 0.000 0.806 14 A HN 0.669 nan 8.150 nan 0.000 0.451 15 Q N -0.449 119.337 119.800 -0.024 0.000 2.187 15 Q HA 0.084 4.434 4.340 0.017 0.000 0.199 15 Q C 1.886 177.872 176.000 -0.023 0.000 0.957 15 Q CA 1.411 57.202 55.803 -0.021 0.000 0.857 15 Q CB -0.670 28.059 28.738 -0.014 0.000 0.929 15 Q HN 0.632 nan 8.270 nan 0.000 0.453 16 I N 0.964 121.533 120.570 -0.002 0.000 2.233 16 I HA -0.163 4.017 4.170 0.017 0.000 0.243 16 I C 2.356 178.433 176.117 -0.067 0.000 1.093 16 I CA 0.628 61.929 61.300 0.002 0.000 1.380 16 I CB -1.094 36.987 38.000 0.136 0.000 1.067 16 I HN 0.281 nan 8.210 nan 0.000 0.413 17 I N 1.132 121.685 120.570 -0.028 0.000 2.185 17 I HA -0.284 3.896 4.170 0.017 0.000 0.246 17 I C 2.474 178.533 176.117 -0.096 0.000 1.088 17 I CA 1.525 62.778 61.300 -0.078 0.000 1.347 17 I CB -1.276 36.722 38.000 -0.003 0.000 1.041 17 I HN 0.395 nan 8.210 nan 0.000 0.415 18 E N 0.646 120.805 120.200 -0.069 0.000 2.106 18 E HA -0.115 4.245 4.350 0.017 0.000 0.192 18 E C 2.280 178.821 176.600 -0.097 0.000 0.984 18 E CA 1.231 57.590 56.400 -0.068 0.000 0.806 18 E CB -0.082 29.590 29.700 -0.046 0.000 0.750 18 E HN 0.503 nan 8.360 nan 0.000 0.458 19 A N 1.292 124.043 122.820 -0.115 0.000 2.016 19 A HA 0.080 4.410 4.320 0.017 0.000 0.217 19 A C 2.313 179.754 177.584 -0.239 0.000 1.162 19 A CA 1.151 53.107 52.037 -0.134 0.000 0.662 19 A CB -0.265 18.670 19.000 -0.108 0.000 0.812 19 A HN 0.257 nan 8.150 nan 0.000 0.450 20 A N 0.251 122.865 122.820 -0.343 0.000 1.898 20 A HA -0.147 4.183 4.320 0.017 0.000 0.216 20 A C 1.887 179.097 177.584 -0.623 0.000 1.181 20 A CA 1.551 53.169 52.037 -0.698 0.000 0.620 20 A CB -0.442 18.142 19.000 -0.694 0.000 0.819 20 A HN 0.616 nan 8.150 nan 0.000 0.442 21 E N -0.456 119.605 120.200 -0.231 0.000 2.072 21 E HA -0.170 4.190 4.350 0.017 0.000 0.191 21 E C 2.348 178.961 176.600 0.023 0.000 0.985 21 E CA 0.998 57.387 56.400 -0.018 0.000 0.801 21 E CB -0.173 29.525 29.700 -0.002 0.000 0.750 21 E HN 0.518 nan 8.360 nan 0.000 0.452 22 R N 0.546 121.019 120.500 -0.045 0.000 2.070 22 R HA -0.108 4.242 4.340 0.017 0.000 0.233 22 R C 2.438 178.763 176.300 0.041 0.000 1.137 22 R CA 1.271 57.373 56.100 0.003 0.000 0.945 22 R CB -0.359 29.923 30.300 -0.030 0.000 0.845 22 R HN 0.113 nan 8.270 nan 0.000 0.430 23 A N 0.779 123.566 122.820 -0.055 0.000 1.877 23 A HA -0.139 4.191 4.320 0.017 0.000 0.216 23 A C 2.076 179.741 177.584 0.135 0.000 1.186 23 A CA 1.205 53.233 52.037 -0.016 0.000 0.620 23 A CB -0.858 18.069 19.000 -0.122 0.000 0.822 23 A HN 0.284 nan 8.150 nan 0.000 0.443 24 F N -2.350 117.630 119.950 0.049 0.000 2.126 24 F HA -0.236 4.299 4.527 0.013 0.000 0.299 24 F C 2.360 178.209 175.800 0.082 0.000 1.096 24 F CA 1.417 59.447 58.000 0.049 0.000 1.255 24 F CB -0.374 38.652 39.000 0.043 0.000 0.997 24 F HN 0.384 nan 8.300 nan 0.000 0.479 25 Y N 1.086 121.497 120.300 0.186 0.000 2.293 25 Y HA -0.193 4.367 4.550 0.017 0.000 0.291 25 Y C 2.372 178.318 175.900 0.077 0.000 1.137 25 Y CA 1.532 59.700 58.100 0.112 0.000 1.202 25 Y CB -0.221 38.286 38.460 0.079 0.000 0.990 25 Y HN -0.093 nan 8.280 nan 0.000 0.537 26 K N -0.203 120.307 120.400 0.183 0.000 2.005 26 K HA -0.074 4.256 4.320 0.017 0.000 0.206 26 K C 2.285 178.904 176.600 0.031 0.000 1.044 26 K CA 1.553 57.897 56.287 0.095 0.000 0.942 26 K CB -0.041 32.518 32.500 0.100 0.000 0.727 26 K HN 0.156 nan 8.250 nan 0.000 0.439 27 R N 0.911 121.449 120.500 0.063 0.000 2.397 27 R HA 0.234 4.584 4.340 0.017 0.000 0.241 27 R C 0.585 176.909 176.300 0.041 0.000 0.914 27 R CA 0.886 57.013 56.100 0.044 0.000 1.071 27 R CB -0.319 30.015 30.300 0.058 0.000 1.116 27 R HN 0.563 nan 8.270 nan 0.000 0.524 28 G N -1.200 107.635 108.800 0.059 0.000 2.746 28 G HA2 -0.141 3.829 3.960 0.017 0.000 0.685 28 G HA3 -0.141 3.829 3.960 0.017 0.000 0.685 28 G C 0.848 175.752 174.900 0.007 0.000 1.350 28 G CA -0.205 44.903 45.100 0.012 0.000 0.837 28 G HN 0.598 nan 8.290 nan 0.000 0.564 29 V N 1.184 120.998 119.914 -0.167 0.000 2.379 29 V HA 0.021 4.151 4.120 0.017 0.000 0.245 29 V C 3.364 179.375 176.094 -0.138 0.000 1.044 29 V CA 3.117 65.199 62.300 -0.363 0.000 1.036 29 V CB -1.159 30.322 31.823 -0.571 0.000 0.664 29 V HN 1.799 nan 8.190 nan 0.000 0.453 30 A N 0.246 123.017 122.820 -0.082 0.000 1.948 30 A HA -0.242 4.088 4.320 0.017 0.000 0.220 30 A C 2.227 179.814 177.584 0.006 0.000 1.177 30 A CA 2.049 54.068 52.037 -0.030 0.000 0.636 30 A CB -0.371 18.614 19.000 -0.025 0.000 0.815 30 A HN 0.577 nan 8.150 nan 0.000 0.449 31 R N -1.128 119.385 120.500 0.022 0.000 2.509 31 R HA 0.151 4.501 4.340 0.017 0.000 0.300 31 R C -0.552 175.791 176.300 0.071 0.000 0.985 31 R CA 0.002 56.126 56.100 0.040 0.000 1.092 31 R CB 0.492 30.809 30.300 0.027 0.000 1.237 31 R HN 0.257 nan 8.270 nan 0.000 0.546 32 T N 1.858 116.484 114.554 0.120 0.000 2.780 32 T HA 0.150 4.510 4.350 0.017 0.000 0.294 32 T C 0.498 175.281 174.700 0.139 0.000 0.949 32 T CA -0.127 62.073 62.100 0.167 0.000 1.074 32 T CB 1.403 70.483 68.868 0.352 0.000 0.910 32 T HN 0.193 nan 8.240 nan 0.000 0.501 33 T N 1.124 115.729 114.554 0.085 0.000 2.944 33 T HA 0.490 4.850 4.350 0.017 0.000 0.284 33 T C 1.639 176.362 174.700 0.038 0.000 1.010 33 T CA -1.081 61.059 62.100 0.067 0.000 1.025 33 T CB 0.767 69.665 68.868 0.051 0.000 1.079 33 T HN 0.373 nan 8.240 nan 0.000 0.516 34 L N 0.758 121.992 121.223 0.018 0.000 2.079 34 L HA -0.055 4.295 4.340 0.017 0.000 0.210 34 L C 3.150 179.997 176.870 -0.039 0.000 1.081 34 L CA 1.569 56.383 54.840 -0.044 0.000 0.752 34 L CB -1.019 40.974 42.059 -0.109 0.000 0.896 34 L HN 0.942 nan 8.230 nan 0.000 0.433 35 A N -0.044 122.775 122.820 -0.002 0.000 1.972 35 A HA -0.218 4.112 4.320 0.017 0.000 0.219 35 A C 1.874 179.455 177.584 -0.005 0.000 1.169 35 A CA 1.854 53.894 52.037 0.005 0.000 0.635 35 A CB -0.412 18.603 19.000 0.025 0.000 0.810 35 A HN 0.375 nan 8.150 nan 0.000 0.446 36 D N 0.362 120.759 120.400 -0.005 0.000 2.078 36 D HA -0.144 4.506 4.640 0.017 0.000 0.193 36 D C 1.901 178.174 176.300 -0.045 0.000 0.990 36 D CA 1.163 55.155 54.000 -0.013 0.000 0.827 36 D CB -0.418 40.382 40.800 0.001 0.000 0.975 36 D HN 0.301 nan 8.370 nan 0.000 0.451 37 I N 1.554 122.076 120.570 -0.079 0.000 2.151 37 I HA -0.247 3.933 4.170 0.017 0.000 0.243 37 I C 2.512 178.581 176.117 -0.080 0.000 1.080 37 I CA 0.850 62.075 61.300 -0.126 0.000 1.339 37 I CB -1.431 36.459 38.000 -0.184 0.000 1.039 37 I HN -0.100 nan 8.210 nan 0.000 0.409 38 A N 0.431 123.219 122.820 -0.054 0.000 1.877 38 A HA -0.197 4.133 4.320 0.017 0.000 0.216 38 A C 2.231 179.803 177.584 -0.020 0.000 1.186 38 A CA 1.529 53.548 52.037 -0.029 0.000 0.620 38 A CB -0.640 18.350 19.000 -0.016 0.000 0.822 38 A HN 0.519 nan 8.150 nan 0.000 0.443 39 E N -0.679 119.511 120.200 -0.017 0.000 2.110 39 E HA -0.179 4.181 4.350 0.017 0.000 0.193 39 E C 1.837 178.426 176.600 -0.019 0.000 0.988 39 E CA 1.039 57.432 56.400 -0.012 0.000 0.804 39 E CB -0.256 29.440 29.700 -0.007 0.000 0.745 39 E HN 0.424 nan 8.360 nan 0.000 0.458 40 L N 0.638 121.843 121.223 -0.031 0.000 2.083 40 L HA -0.096 4.254 4.340 0.017 0.000 0.209 40 L C 2.102 178.951 176.870 -0.035 0.000 1.083 40 L CA 1.689 56.507 54.840 -0.037 0.000 0.752 40 L CB -0.390 41.635 42.059 -0.057 0.000 0.899 40 L HN 0.045 nan 8.230 nan 0.000 0.433 41 A N -1.720 121.078 122.820 -0.036 0.000 2.238 41 A HA 0.401 4.731 4.320 0.017 0.000 0.210 41 A C 1.664 179.239 177.584 -0.015 0.000 1.179 41 A CA 0.596 52.616 52.037 -0.028 0.000 0.827 41 A CB -0.613 18.371 19.000 -0.027 0.000 0.856 41 A HN 0.607 nan 8.150 nan 0.000 0.488 42 G N -0.767 108.025 108.800 -0.013 0.000 2.160 42 G HA2 -0.145 3.825 3.960 0.017 0.000 0.251 42 G HA3 -0.145 3.825 3.960 0.017 0.000 0.251 42 G C 0.476 175.374 174.900 -0.003 0.000 1.008 42 G CA 1.038 46.134 45.100 -0.007 0.000 0.724 42 G HN 1.787 nan 8.290 nan 0.000 0.514 43 V N -3.036 116.879 119.914 0.001 0.000 3.240 43 V HA 1.009 5.139 4.120 0.017 0.000 0.306 43 V C 0.606 176.708 176.094 0.014 0.000 1.227 43 V CA 0.340 62.645 62.300 0.009 0.000 1.047 43 V CB 1.526 33.363 31.823 0.023 0.000 1.203 43 V HN 1.217 nan 8.190 nan 0.000 0.471 44 T N -1.898 112.670 114.554 0.024 0.000 2.937 44 T HA 0.531 4.891 4.350 0.017 0.000 0.283 44 T C 0.776 175.504 174.700 0.047 0.000 1.012 44 T CA -0.338 61.782 62.100 0.034 0.000 0.997 44 T CB 1.659 70.550 68.868 0.038 0.000 1.136 44 T HN 0.678 nan 8.240 nan 0.000 0.551 45 R N 0.260 120.796 120.500 0.061 0.000 2.105 45 R HA 0.075 4.425 4.340 0.017 0.000 0.239 45 R C 2.619 179.001 176.300 0.137 0.000 1.135 45 R CA 1.791 57.923 56.100 0.053 0.000 0.967 45 R CB -1.002 29.376 30.300 0.129 0.000 0.861 45 R HN 0.871 nan 8.270 nan 0.000 0.442 46 G N 0.077 109.008 108.800 0.219 0.000 2.402 46 G HA2 -0.249 3.721 3.960 0.017 0.000 0.216 46 G HA3 -0.249 3.721 3.960 0.017 0.000 0.216 46 G C 1.525 176.555 174.900 0.218 0.000 1.162 46 G CA 0.667 45.930 45.100 0.272 0.000 0.777 46 G HN 0.416 nan 8.290 nan 0.000 0.539 47 A N 0.505 123.402 122.820 0.128 0.000 1.978 47 A HA 0.007 4.337 4.320 0.017 0.000 0.220 47 A C 2.329 180.053 177.584 0.235 0.000 1.170 47 A CA 1.387 53.506 52.037 0.137 0.000 0.636 47 A CB -0.312 18.735 19.000 0.080 0.000 0.810 47 A HN 0.362 nan 8.150 nan 0.000 0.448 48 I N -2.256 118.404 120.570 0.150 0.000 2.353 48 I HA -0.185 3.995 4.170 0.017 0.000 0.248 48 I C 2.065 178.295 176.117 0.188 0.000 1.119 48 I CA 1.015 62.407 61.300 0.155 0.000 1.417 48 I CB -0.314 37.668 38.000 -0.030 0.000 1.078 48 I HN 0.417 nan 8.210 nan 0.000 0.421 49 Y N -1.773 118.667 120.300 0.234 0.000 2.421 49 Y HA -0.263 4.293 4.550 0.011 0.000 0.292 49 Y C 2.117 178.119 175.900 0.171 0.000 1.136 49 Y CA 0.764 58.979 58.100 0.192 0.000 1.255 49 Y CB -0.238 38.307 38.460 0.140 0.000 0.991 49 Y HN 0.252 nan 8.280 nan 0.000 0.552 50 W N -0.408 120.947 121.300 0.092 0.000 2.519 50 W HA -0.113 4.555 4.660 0.014 0.000 0.266 50 W C 1.821 178.151 176.519 -0.316 0.000 1.253 50 W CA 1.527 58.804 57.345 -0.113 0.000 1.274 50 W CB -0.068 29.276 29.460 -0.192 0.000 1.114 50 W HN 0.135 nan 8.180 nan 0.000 0.596 51 H N -3.065 115.969 119.070 -0.060 0.000 2.750 51 H HA 0.231 4.797 4.556 0.016 0.000 0.263 51 H C -0.595 174.227 175.328 -0.843 0.000 0.964 51 H CA 0.569 56.270 56.048 -0.580 0.000 1.205 51 H CB 0.358 29.648 29.762 -0.787 0.000 1.454 51 H HN -0.112 nan 8.280 nan 0.000 0.503 52 F N 0.168 120.211 119.950 0.156 0.000 2.596 52 F HA 0.255 4.792 4.527 0.017 0.000 0.311 52 F C 0.835 176.724 175.800 0.149 0.000 1.116 52 F CA -0.977 57.089 58.000 0.110 0.000 0.957 52 F CB 1.489 40.537 39.000 0.080 0.000 1.250 52 F HN -0.248 nan 8.300 nan 0.000 0.444 53 N N 1.490 120.383 118.700 0.321 0.000 2.354 53 N HA -0.030 4.720 4.740 0.017 0.000 0.179 53 N C -0.218 175.499 175.510 0.345 0.000 1.021 53 N CA 0.794 54.021 53.050 0.295 0.000 0.887 53 N CB -0.277 38.313 38.487 0.172 0.000 0.974 53 N HN 0.795 nan 8.380 nan 0.000 0.437 54 N N -1.538 117.320 118.700 0.264 0.000 3.339 54 N HA 0.096 4.846 4.740 0.017 0.000 0.275 54 N C 0.011 175.591 175.510 0.118 0.000 1.514 54 N CA -0.684 52.486 53.050 0.201 0.000 0.879 54 N CB 1.158 39.744 38.487 0.165 0.000 1.557 54 N HN -0.341 nan 8.380 nan 0.000 0.524 55 K N -0.834 119.622 120.400 0.092 0.000 2.097 55 K HA 0.097 4.427 4.320 0.017 0.000 0.205 55 K C 1.623 178.261 176.600 0.063 0.000 1.050 55 K CA 1.538 57.876 56.287 0.085 0.000 0.938 55 K CB -0.532 32.032 32.500 0.106 0.000 0.718 55 K HN 0.566 nan 8.250 nan 0.000 0.442 56 A N 0.774 123.623 122.820 0.049 0.000 2.070 56 A HA -0.187 4.143 4.320 0.017 0.000 0.220 56 A C 1.798 179.407 177.584 0.042 0.000 1.159 56 A CA 1.560 53.614 52.037 0.029 0.000 0.656 56 A CB -0.353 18.662 19.000 0.025 0.000 0.800 56 A HN 0.429 nan 8.150 nan 0.000 0.453 57 E N -0.407 119.835 120.200 0.070 0.000 2.107 57 E HA -0.075 4.285 4.350 0.017 0.000 0.191 57 E C 1.893 178.484 176.600 -0.016 0.000 0.982 57 E CA 0.758 57.228 56.400 0.118 0.000 0.809 57 E CB -0.163 29.706 29.700 0.280 0.000 0.756 57 E HN 0.645 nan 8.360 nan 0.000 0.459 58 L N 0.185 121.272 121.223 -0.227 0.000 2.017 58 L HA -0.200 4.150 4.340 0.017 0.000 0.208 58 L C 2.408 179.257 176.870 -0.036 0.000 1.073 58 L CA 0.850 55.455 54.840 -0.392 0.000 0.745 58 L CB -0.409 41.450 42.059 -0.333 0.000 0.894 58 L HN 0.098 nan 8.230 nan 0.000 0.432 59 V N -0.565 119.396 119.914 0.078 0.000 2.287 59 V HA -0.340 3.790 4.120 0.017 0.000 0.248 59 V C 2.430 178.548 176.094 0.040 0.000 1.053 59 V CA 1.988 64.329 62.300 0.068 0.000 1.027 59 V CB -0.665 31.129 31.823 -0.048 0.000 0.646 59 V HN 0.443 nan 8.190 nan 0.000 0.447 60 Q N 0.816 120.635 119.800 0.031 0.000 2.096 60 Q HA -0.247 4.103 4.340 0.017 0.000 0.208 60 Q C 2.115 178.137 176.000 0.037 0.000 0.993 60 Q CA 2.623 58.450 55.803 0.040 0.000 0.862 60 Q CB -0.725 28.049 28.738 0.060 0.000 0.915 60 Q HN 0.625 nan 8.270 nan 0.000 0.416 61 A N -0.404 122.446 122.820 0.050 0.000 1.969 61 A HA -0.074 4.256 4.320 0.017 0.000 0.218 61 A C 2.090 179.685 177.584 0.019 0.000 1.169 61 A CA 1.239 53.315 52.037 0.065 0.000 0.635 61 A CB -0.574 18.517 19.000 0.151 0.000 0.810 61 A HN 0.443 nan 8.150 nan 0.000 0.445 62 L N -0.741 120.495 121.223 0.022 0.000 2.005 62 L HA -0.187 4.163 4.340 0.017 0.000 0.207 62 L C 3.211 180.080 176.870 -0.002 0.000 1.072 62 L CA 1.263 56.121 54.840 0.029 0.000 0.744 62 L CB -1.115 40.999 42.059 0.092 0.000 0.895 62 L HN 0.458 nan 8.230 nan 0.000 0.433 63 L N -0.599 120.626 121.223 0.004 0.000 1.990 63 L HA -0.294 4.055 4.340 0.017 0.000 0.213 63 L C 2.210 178.947 176.870 -0.222 0.000 1.072 63 L CA 2.795 57.621 54.840 -0.024 0.000 0.755 63 L CB -1.689 40.391 42.059 0.036 0.000 0.889 63 L HN 0.278 nan 8.230 nan 0.000 0.432 64 D N -0.370 119.897 120.400 -0.222 0.000 2.309 64 D HA -0.108 4.542 4.640 0.017 0.000 0.212 64 D C 2.470 178.544 176.300 -0.376 0.000 0.968 64 D CA 1.533 55.287 54.000 -0.411 0.000 0.882 64 D CB -0.134 40.587 40.800 -0.131 0.000 0.918 64 D HN 0.793 nan 8.370 nan 0.000 0.503 65 S N 0.159 115.741 115.700 -0.196 0.000 2.423 65 S HA -0.060 4.420 4.470 0.017 0.000 0.231 65 S C 2.123 176.651 174.600 -0.121 0.000 1.014 65 S CA 0.267 58.397 58.200 -0.118 0.000 0.965 65 S CB -0.549 62.623 63.200 -0.048 0.000 0.785 65 S HN 0.255 nan 8.310 nan 0.000 0.495 66 L N 0.848 121.984 121.223 -0.145 0.000 2.191 66 L HA -0.111 4.239 4.340 0.017 0.000 0.212 66 L C 2.457 179.383 176.870 0.094 0.000 1.103 66 L CA 1.621 56.462 54.840 0.003 0.000 0.769 66 L CB -0.856 41.283 42.059 0.133 0.000 0.908 66 L HN 0.534 nan 8.230 nan 0.000 0.438 67 H N -0.901 118.189 119.070 0.034 0.000 2.502 67 H HA -0.044 4.522 4.556 0.017 0.000 0.283 67 H C 1.923 177.236 175.328 -0.025 0.000 1.015 67 H CA 0.255 56.330 56.048 0.045 0.000 1.298 67 H CB 0.191 29.991 29.762 0.064 0.000 1.411 67 H HN 0.381 nan 8.280 nan 0.000 0.556 68 E N 0.890 121.104 120.200 0.024 0.000 2.065 68 E HA -0.184 4.176 4.350 0.017 0.000 0.201 68 E C 2.046 178.602 176.600 -0.074 0.000 1.016 68 E CA 1.994 58.385 56.400 -0.016 0.000 0.818 68 E CB -0.193 29.487 29.700 -0.034 0.000 0.749 68 E HN 0.454 nan 8.360 nan 0.000 0.453 69 T N 0.789 115.214 114.554 -0.216 0.000 2.720 69 T HA -0.145 4.215 4.350 0.017 0.000 0.268 69 T C 1.514 176.077 174.700 -0.228 0.000 1.037 69 T CA 1.413 63.342 62.100 -0.284 0.000 1.144 69 T CB -0.294 68.299 68.868 -0.459 0.000 0.864 69 T HN 0.284 nan 8.240 nan 0.000 0.444 70 H N 0.749 119.848 119.070 0.047 0.000 2.551 70 H HA 0.105 4.671 4.556 0.016 0.000 0.266 70 H C 2.068 177.424 175.328 0.048 0.000 0.964 70 H CA 0.423 56.491 56.048 0.033 0.000 1.180 70 H CB -0.479 29.289 29.762 0.010 0.000 1.408 70 H HN 0.353 nan 8.280 nan 0.000 0.563 71 D N 1.686 122.162 120.400 0.126 0.000 2.412 71 D HA -0.311 4.339 4.640 0.017 0.000 0.191 71 D C 1.987 178.375 176.300 0.146 0.000 1.019 71 D CA 2.021 56.093 54.000 0.120 0.000 0.866 71 D CB -0.347 40.508 40.800 0.093 0.000 0.966 71 D HN 0.412 nan 8.370 nan 0.000 0.459 72 H N -0.277 118.816 119.070 0.039 0.000 2.395 72 H HA 0.124 4.690 4.556 0.016 0.000 0.299 72 H C 2.284 177.631 175.328 0.031 0.000 1.070 72 H CA 1.135 57.200 56.048 0.029 0.000 1.356 72 H CB -0.466 29.309 29.762 0.021 0.000 1.401 72 H HN 0.188 nan 8.280 nan 0.000 0.524 73 L N -0.571 120.642 121.223 -0.017 0.000 2.275 73 L HA -0.061 4.289 4.340 0.017 0.000 0.215 73 L C 2.592 179.422 176.870 -0.066 0.000 1.119 73 L CA 0.771 55.563 54.840 -0.079 0.000 0.790 73 L CB -0.400 41.656 42.059 -0.005 0.000 0.919 73 L HN 0.365 nan 8.230 nan 0.000 0.443 74 A N 0.258 123.071 122.820 -0.012 0.000 1.854 74 A HA -0.157 4.173 4.320 0.017 0.000 0.214 74 A C 2.357 179.922 177.584 -0.031 0.000 1.192 74 A CA 1.082 53.112 52.037 -0.012 0.000 0.611 74 A CB -0.353 18.662 19.000 0.025 0.000 0.832 74 A HN 0.260 nan 8.150 nan 0.000 0.442 75 R N -0.317 120.170 120.500 -0.021 0.000 2.105 75 R HA -0.094 4.256 4.340 0.017 0.000 0.239 75 R C 2.426 178.685 176.300 -0.069 0.000 1.135 75 R CA 1.202 57.291 56.100 -0.018 0.000 0.967 75 R CB -0.468 29.860 30.300 0.047 0.000 0.861 75 R HN 0.519 nan 8.270 nan 0.000 0.442 76 A N 1.016 123.739 122.820 -0.162 0.000 1.877 76 A HA -0.213 4.117 4.320 0.017 0.000 0.216 76 A C 2.237 179.762 177.584 -0.098 0.000 1.186 76 A CA 2.044 53.972 52.037 -0.181 0.000 0.620 76 A CB -0.650 18.175 19.000 -0.291 0.000 0.822 76 A HN 0.452 nan 8.150 nan 0.000 0.443 77 S N 0.110 115.762 115.700 -0.081 0.000 2.356 77 S HA -0.195 4.285 4.470 0.017 0.000 0.223 77 S C 1.614 176.187 174.600 -0.044 0.000 1.032 77 S CA 1.453 59.620 58.200 -0.054 0.000 1.005 77 S CB -0.568 62.603 63.200 -0.047 0.000 0.867 77 S HN 0.663 nan 8.310 nan 0.000 0.449 78 E N 1.378 121.553 120.200 -0.042 0.000 2.338 78 E HA 0.075 4.435 4.350 0.017 0.000 0.197 78 E C 0.648 177.232 176.600 -0.028 0.000 1.007 78 E CA 0.373 56.752 56.400 -0.034 0.000 0.849 78 E CB 0.028 29.710 29.700 -0.030 0.000 0.774 78 E HN 0.444 nan 8.360 nan 0.000 0.506 79 S N -0.414 115.269 115.700 -0.028 0.000 2.545 79 S HA 0.213 4.693 4.470 0.017 0.000 0.275 79 S C 1.128 175.717 174.600 -0.019 0.000 1.299 79 S CA 0.349 58.538 58.200 -0.019 0.000 1.048 79 S CB 1.315 64.505 63.200 -0.017 0.000 0.938 79 S HN 0.302 nan 8.310 nan 0.000 0.496 80 E N 3.023 123.215 120.200 -0.013 0.000 2.072 80 E HA -0.074 4.286 4.350 0.017 0.000 0.191 80 E C 1.661 178.255 176.600 -0.010 0.000 0.985 80 E CA 1.822 58.215 56.400 -0.012 0.000 0.801 80 E CB -1.870 27.824 29.700 -0.009 0.000 0.750 80 E HN 0.998 nan 8.360 nan 0.000 0.452 81 D N 0.532 120.928 120.400 -0.007 0.000 2.392 81 D HA 0.123 4.773 4.640 0.017 0.000 0.228 81 D C 1.057 177.353 176.300 -0.007 0.000 1.003 81 D CA 0.845 54.843 54.000 -0.004 0.000 0.917 81 D CB -0.317 40.483 40.800 0.001 0.000 0.890 81 D HN 0.476 nan 8.370 nan 0.000 0.532 82 E N -0.851 119.341 120.200 -0.013 0.000 2.338 82 E HA 0.449 4.809 4.350 0.017 0.000 0.272 82 E C 1.226 177.818 176.600 -0.014 0.000 1.029 82 E CA 0.441 56.830 56.400 -0.018 0.000 0.872 82 E CB 1.393 31.075 29.700 -0.030 0.000 1.015 82 E HN 0.236 nan 8.360 nan 0.000 0.417 83 V N 3.205 123.112 119.914 -0.011 0.000 2.591 83 V HA -0.006 4.124 4.120 0.017 0.000 0.249 83 V C 0.983 177.071 176.094 -0.010 0.000 1.053 83 V CA 2.139 64.434 62.300 -0.008 0.000 1.068 83 V CB -0.107 31.713 31.823 -0.005 0.000 0.689 83 V HN 0.628 nan 8.190 nan 0.000 0.462 84 D N -0.968 119.424 120.400 -0.014 0.000 2.502 84 D HA 0.283 4.933 4.640 0.017 0.000 0.301 84 D C -1.812 174.477 176.300 -0.019 0.000 1.202 84 D CA -1.719 52.273 54.000 -0.013 0.000 0.878 84 D CB 1.271 42.064 40.800 -0.011 0.000 1.062 84 D HN 0.252 nan 8.370 nan 0.000 0.499 85 P HA -0.095 nan 4.420 nan 0.000 0.217 85 P C 1.811 179.099 177.300 -0.020 0.000 1.151 85 P CA 0.267 63.353 63.100 -0.024 0.000 0.828 85 P CB 0.727 32.414 31.700 -0.022 0.000 0.788 86 L N -0.461 120.754 121.223 -0.014 0.000 2.141 86 L HA 0.001 4.351 4.340 0.017 0.000 0.209 86 L C 2.360 179.226 176.870 -0.006 0.000 1.094 86 L CA 1.767 56.602 54.840 -0.009 0.000 0.763 86 L CB -1.070 40.986 42.059 -0.005 0.000 0.908 86 L HN 0.027 nan 8.230 nan 0.000 0.437 87 G N -1.408 107.387 108.800 -0.008 0.000 2.448 87 G HA2 -0.212 3.758 3.960 0.017 0.000 0.218 87 G HA3 -0.212 3.758 3.960 0.017 0.000 0.218 87 G C 1.491 176.385 174.900 -0.011 0.000 1.135 87 G CA 0.687 45.783 45.100 -0.005 0.000 0.784 87 G HN 0.458 nan 8.290 nan 0.000 0.543 88 C N -0.097 119.191 119.300 -0.021 0.000 2.464 88 C HA 0.234 4.704 4.460 0.017 0.000 0.278 88 C C 2.654 177.624 174.990 -0.033 0.000 1.375 88 C CA 0.807 59.805 59.018 -0.033 0.000 1.761 88 C CB -0.572 27.137 27.740 -0.050 0.000 1.944 88 C HN 0.558 nan 8.230 nan 0.000 0.509 89 M N 0.014 119.598 119.600 -0.026 0.000 2.287 89 M HA -0.022 4.468 4.480 0.017 0.000 0.266 89 M C 2.496 178.784 176.300 -0.020 0.000 1.079 89 M CA 1.253 56.537 55.300 -0.027 0.000 1.146 89 M CB -0.316 32.275 32.600 -0.015 0.000 1.374 89 M HN 0.228 nan 8.290 nan 0.000 0.435 90 R N 0.257 120.756 120.500 -0.002 0.000 2.083 90 R HA -0.170 4.180 4.340 0.017 0.000 0.237 90 R C 2.002 178.306 176.300 0.006 0.000 1.137 90 R CA 1.920 58.029 56.100 0.015 0.000 0.951 90 R CB -0.065 30.247 30.300 0.021 0.000 0.851 90 R HN 0.309 nan 8.270 nan 0.000 0.434 91 K N 0.252 120.650 120.400 -0.003 0.000 2.097 91 K HA -0.158 4.172 4.320 0.017 0.000 0.206 91 K C 2.043 178.629 176.600 -0.022 0.000 1.049 91 K CA 1.199 57.485 56.287 -0.002 0.000 0.933 91 K CB -0.148 32.352 32.500 0.001 0.000 0.717 91 K HN 0.166 nan 8.250 nan 0.000 0.442 92 L N 0.751 121.943 121.223 -0.052 0.000 2.056 92 L HA -0.145 4.205 4.340 0.017 0.000 0.207 92 L C 1.967 178.704 176.870 -0.221 0.000 1.078 92 L CA 1.115 55.888 54.840 -0.111 0.000 0.749 92 L CB -0.058 41.935 42.059 -0.111 0.000 0.901 92 L HN 0.163 nan 8.230 nan 0.000 0.433 93 L N -0.728 120.383 121.223 -0.187 0.000 2.083 93 L HA -0.253 4.097 4.340 0.017 0.000 0.209 93 L C 2.418 179.139 176.870 -0.249 0.000 1.083 93 L CA 1.229 55.891 54.840 -0.297 0.000 0.752 93 L CB -0.360 41.633 42.059 -0.111 0.000 0.899 93 L HN 0.307 nan 8.230 nan 0.000 0.433 94 L N -1.090 120.112 121.223 -0.033 0.000 2.141 94 L HA -0.223 4.127 4.340 0.017 0.000 0.209 94 L C 2.614 179.497 176.870 0.022 0.000 1.094 94 L CA 1.109 55.991 54.840 0.070 0.000 0.763 94 L CB -0.379 41.724 42.059 0.073 0.000 0.908 94 L HN 0.338 nan 8.230 nan 0.000 0.437 95 Q N -0.408 119.371 119.800 -0.036 0.000 2.083 95 Q HA -0.147 4.203 4.340 0.017 0.000 0.198 95 Q C 2.347 178.332 176.000 -0.025 0.000 0.969 95 Q CA 1.256 57.068 55.803 0.015 0.000 0.838 95 Q CB 0.149 28.943 28.738 0.093 0.000 0.900 95 Q HN 0.315 nan 8.270 nan 0.000 0.436 96 V N 0.583 120.315 119.914 -0.303 0.000 2.287 96 V HA -0.274 3.856 4.120 0.017 0.000 0.248 96 V C 1.946 177.881 176.094 -0.265 0.000 1.053 96 V CA 1.799 63.838 62.300 -0.434 0.000 1.027 96 V CB -0.604 30.765 31.823 -0.757 0.000 0.646 96 V HN 0.328 nan 8.190 nan 0.000 0.447 97 F N 0.429 120.296 119.950 -0.138 0.000 2.163 97 F HA -0.053 4.484 4.527 0.016 0.000 0.297 97 F C 2.389 178.072 175.800 -0.195 0.000 1.094 97 F CA 0.909 58.791 58.000 -0.196 0.000 1.290 97 F CB -1.032 37.865 39.000 -0.172 0.000 1.017 97 F HN 0.181 nan 8.300 nan 0.000 0.483 98 N N 0.351 119.090 118.700 0.065 0.000 2.058 98 N HA -0.216 4.534 4.740 0.017 0.000 0.191 98 N C 2.000 177.510 175.510 -0.000 0.000 1.037 98 N CA 1.432 54.495 53.050 0.021 0.000 0.848 98 N CB -0.515 37.996 38.487 0.040 0.000 1.021 98 N HN 0.409 nan 8.380 nan 0.000 0.422 99 E N 0.964 121.182 120.200 0.030 0.000 2.153 99 E HA -0.112 4.248 4.350 0.017 0.000 0.194 99 E C 2.068 178.671 176.600 0.004 0.000 0.988 99 E CA 0.402 56.824 56.400 0.037 0.000 0.811 99 E CB 0.030 29.787 29.700 0.095 0.000 0.746 99 E HN 0.237 nan 8.360 nan 0.000 0.466 100 L N 0.484 121.684 121.223 -0.038 0.000 2.109 100 L HA -0.107 4.243 4.340 0.017 0.000 0.207 100 L C 2.220 178.977 176.870 -0.188 0.000 1.086 100 L CA 0.915 55.700 54.840 -0.092 0.000 0.760 100 L CB -0.046 41.923 42.059 -0.149 0.000 0.910 100 L HN 0.144 nan 8.230 nan 0.000 0.437 101 V N -0.113 119.641 119.914 -0.265 0.000 2.535 101 V HA -0.192 3.938 4.120 0.017 0.000 0.246 101 V C 2.274 178.368 176.094 -0.001 0.000 1.045 101 V CA 1.051 63.204 62.300 -0.245 0.000 1.058 101 V CB 0.107 31.762 31.823 -0.281 0.000 0.689 101 V HN 0.355 nan 8.190 nan 0.000 0.461 102 L N -0.456 120.765 121.223 -0.003 0.000 2.298 102 L HA 0.167 4.517 4.340 0.017 0.000 0.209 102 L C 0.832 177.722 176.870 0.034 0.000 1.084 102 L CA 0.517 55.373 54.840 0.027 0.000 0.816 102 L CB -0.058 42.013 42.059 0.019 0.000 0.967 102 L HN 0.293 nan 8.230 nan 0.000 0.460 103 D N 0.520 120.938 120.400 0.029 0.000 2.428 103 D HA 0.311 4.961 4.640 0.017 0.000 0.221 103 D C 1.039 177.361 176.300 0.038 0.000 1.123 103 D CA 0.068 54.085 54.000 0.027 0.000 0.869 103 D CB 1.654 42.465 40.800 0.018 0.000 1.032 103 D HN 0.119 nan 8.370 nan 0.000 0.506 104 A N 4.474 127.313 122.820 0.031 0.000 1.997 104 A HA -0.266 4.064 4.320 0.017 0.000 0.221 104 A C 2.106 179.687 177.584 -0.005 0.000 1.172 104 A CA 1.817 53.863 52.037 0.015 0.000 0.645 104 A CB -0.362 18.630 19.000 -0.014 0.000 0.813 104 A HN 0.578 nan 8.150 nan 0.000 0.454 105 R N -0.643 119.855 120.500 -0.004 0.000 2.070 105 R HA -0.083 4.267 4.340 0.017 0.000 0.232 105 R C 2.248 178.562 176.300 0.024 0.000 1.138 105 R CA 2.452 58.549 56.100 -0.006 0.000 0.936 105 R CB -1.184 29.113 30.300 -0.007 0.000 0.839 105 R HN 0.434 nan 8.270 nan 0.000 0.429 106 T N 0.731 115.306 114.554 0.035 0.000 2.699 106 T HA -0.201 4.159 4.350 0.017 0.000 0.268 106 T C 1.768 176.525 174.700 0.095 0.000 1.036 106 T CA 1.682 63.818 62.100 0.060 0.000 1.147 106 T CB -0.327 68.573 68.868 0.054 0.000 0.862 106 T HN 0.303 nan 8.240 nan 0.000 0.446 107 R N 0.778 121.343 120.500 0.108 0.000 2.083 107 R HA -0.064 4.286 4.340 0.017 0.000 0.237 107 R C 2.627 179.029 176.300 0.169 0.000 1.137 107 R CA 1.364 57.572 56.100 0.181 0.000 0.951 107 R CB -0.091 30.345 30.300 0.226 0.000 0.851 107 R HN 0.330 nan 8.270 nan 0.000 0.434 108 R N -0.042 120.511 120.500 0.088 0.000 2.075 108 R HA -0.061 4.289 4.340 0.017 0.000 0.232 108 R C 2.378 178.805 176.300 0.212 0.000 1.126 108 R CA 1.524 57.675 56.100 0.086 0.000 0.963 108 R CB -0.267 29.930 30.300 -0.172 0.000 0.858 108 R HN 0.297 nan 8.270 nan 0.000 0.435 109 I N 0.956 121.615 120.570 0.148 0.000 2.202 109 I HA -0.263 3.917 4.170 0.017 0.000 0.242 109 I C 1.567 177.791 176.117 0.180 0.000 1.091 109 I CA 1.347 62.741 61.300 0.158 0.000 1.368 109 I CB -0.351 37.714 38.000 0.108 0.000 1.058 109 I HN 0.157 nan 8.210 nan 0.000 0.410 110 N N 0.606 119.416 118.700 0.182 0.000 2.069 110 N HA -0.261 4.489 4.740 0.017 0.000 0.191 110 N C 1.774 177.423 175.510 0.232 0.000 1.031 110 N CA 1.361 54.546 53.050 0.226 0.000 0.852 110 N CB -0.164 38.418 38.487 0.158 0.000 1.018 110 N HN 0.259 nan 8.380 nan 0.000 0.423 111 E N 0.475 120.800 120.200 0.209 0.000 2.085 111 E HA -0.131 4.229 4.350 0.017 0.000 0.194 111 E C 1.540 178.248 176.600 0.180 0.000 0.994 111 E CA 0.940 57.470 56.400 0.216 0.000 0.801 111 E CB -0.225 29.684 29.700 0.348 0.000 0.743 111 E HN 0.232 nan 8.360 nan 0.000 0.453 112 I N 0.107 120.804 120.570 0.211 0.000 2.163 112 I HA -0.209 3.971 4.170 0.017 0.000 0.243 112 I C 2.285 178.437 176.117 0.057 0.000 1.085 112 I CA 0.930 62.312 61.300 0.138 0.000 1.347 112 I CB -0.670 37.438 38.000 0.180 0.000 1.044 112 I HN 0.212 nan 8.210 nan 0.000 0.408 113 L N -0.480 120.793 121.223 0.083 0.000 2.017 113 L HA -0.241 4.109 4.340 0.017 0.000 0.208 113 L C 2.611 179.425 176.870 -0.093 0.000 1.073 113 L CA 1.906 56.755 54.840 0.015 0.000 0.745 113 L CB -0.552 41.539 42.059 0.054 0.000 0.894 113 L HN 0.358 nan 8.230 nan 0.000 0.432 114 H N -2.667 116.305 119.070 -0.163 0.000 2.431 114 H HA 0.106 4.672 4.556 0.017 0.000 0.295 114 H C 0.892 176.015 175.328 -0.342 0.000 1.038 114 H CA 1.104 56.951 56.048 -0.335 0.000 1.360 114 H CB 0.460 29.857 29.762 -0.610 0.000 1.433 114 H HN 0.415 nan 8.280 nan 0.000 0.536 115 H N -0.435 118.670 119.070 0.059 0.000 2.923 115 H HA 0.289 4.854 4.556 0.016 0.000 0.268 115 H C 0.291 175.570 175.328 -0.082 0.000 1.148 115 H CA 0.058 56.089 56.048 -0.029 0.000 1.146 115 H CB 1.034 30.774 29.762 -0.037 0.000 1.607 115 H HN 0.172 nan 8.280 nan 0.000 0.566 116 K N 0.308 120.711 120.400 0.005 0.000 2.895 116 K HA 0.254 4.584 4.320 0.017 0.000 0.200 116 K C -0.986 175.553 176.600 -0.102 0.000 1.133 116 K CA 0.058 56.314 56.287 -0.052 0.000 1.060 116 K CB 1.109 33.578 32.500 -0.053 0.000 0.735 116 K HN -0.001 nan 8.250 nan 0.000 0.451 117 C N 1.781 121.005 119.300 -0.126 0.000 3.027 117 C HA 0.254 4.724 4.460 0.017 0.000 0.350 117 C C -0.763 174.114 174.990 -0.189 0.000 1.042 117 C CA -0.604 58.325 59.018 -0.148 0.000 1.350 117 C CB -0.069 27.599 27.740 -0.120 0.000 1.809 117 C HN 0.461 nan 8.230 nan 0.000 0.513 118 E N 3.113 123.235 120.200 -0.130 0.000 2.343 118 E HA 0.279 4.639 4.350 0.017 0.000 0.269 118 E C -0.790 175.851 176.600 0.068 0.000 1.047 118 E CA -0.057 56.265 56.400 -0.130 0.000 0.874 118 E CB 1.046 30.710 29.700 -0.060 0.000 1.033 118 E HN 0.639 nan 8.360 nan 0.000 0.409 119 F N 2.108 122.034 119.950 -0.039 0.000 2.335 119 F HA 0.194 4.729 4.527 0.013 0.000 0.365 119 F C 0.309 176.094 175.800 -0.025 0.000 1.122 119 F CA -0.716 57.264 58.000 -0.034 0.000 1.151 119 F CB 0.841 39.824 39.000 -0.028 0.000 1.282 119 F HN 0.301 nan 8.300 nan 0.000 0.513 120 T N -2.097 112.557 114.554 0.165 0.000 2.848 120 T HA 0.263 4.623 4.350 0.017 0.000 0.285 120 T C 0.486 175.217 174.700 0.053 0.000 0.995 120 T CA -0.388 61.763 62.100 0.086 0.000 0.970 120 T CB 1.529 70.428 68.868 0.052 0.000 0.976 120 T HN 0.553 nan 8.240 nan 0.000 0.441 121 D N 1.686 122.108 120.400 0.037 0.000 2.397 121 D HA -0.195 4.455 4.640 0.017 0.000 0.219 121 D C 1.585 177.894 176.300 0.015 0.000 0.975 121 D CA 1.454 55.464 54.000 0.018 0.000 0.940 121 D CB -0.639 40.169 40.800 0.014 0.000 0.884 121 D HN 0.857 nan 8.370 nan 0.000 0.505 122 D N -0.663 119.749 120.400 0.020 0.000 2.224 122 D HA -0.090 4.560 4.640 0.017 0.000 0.205 122 D C 0.945 177.256 176.300 0.019 0.000 0.965 122 D CA 0.576 54.587 54.000 0.020 0.000 0.852 122 D CB -0.246 40.566 40.800 0.022 0.000 0.947 122 D HN 0.582 nan 8.370 nan 0.000 0.494 123 M N 0.825 120.436 119.600 0.018 0.000 2.151 123 M HA 0.330 4.820 4.480 0.017 0.000 0.290 123 M C 0.098 176.395 176.300 -0.005 0.000 0.965 123 M CA -0.821 54.485 55.300 0.010 0.000 0.930 123 M CB 1.929 34.537 32.600 0.013 0.000 1.560 123 M HN 0.015 nan 8.290 nan 0.000 0.438 124 C N -0.902 118.384 119.300 -0.023 0.000 2.926 124 C HA 0.232 4.702 4.460 0.017 0.000 0.272 124 C C 1.493 176.426 174.990 -0.095 0.000 1.249 124 C CA -0.224 58.760 59.018 -0.057 0.000 1.691 124 C CB -0.709 27.003 27.740 -0.046 0.000 1.983 124 C HN 0.901 nan 8.230 nan 0.000 0.615 125 E N 1.822 121.984 120.200 -0.062 0.000 2.153 125 E HA -0.114 4.246 4.350 0.017 0.000 0.194 125 E C 1.887 178.426 176.600 -0.102 0.000 0.988 125 E CA 1.034 57.395 56.400 -0.064 0.000 0.811 125 E CB -0.036 29.650 29.700 -0.023 0.000 0.746 125 E HN 0.614 nan 8.360 nan 0.000 0.466 126 I N 0.882 121.385 120.570 -0.112 0.000 2.202 126 I HA -0.224 3.956 4.170 0.017 0.000 0.242 126 I C 2.584 178.463 176.117 -0.397 0.000 1.091 126 I CA 1.196 62.415 61.300 -0.135 0.000 1.368 126 I CB -0.921 37.075 38.000 -0.006 0.000 1.058 126 I HN 0.074 nan 8.210 nan 0.000 0.410 127 R N 0.835 120.947 120.500 -0.645 0.000 2.096 127 R HA -0.192 4.158 4.340 0.017 0.000 0.235 127 R C 2.287 178.268 176.300 -0.531 0.000 1.127 127 R CA 1.431 56.878 56.100 -1.088 0.000 0.968 127 R CB 0.000 29.768 30.300 -0.886 0.000 0.861 127 R HN 0.448 nan 8.270 nan 0.000 0.440 128 Q N -0.161 119.459 119.800 -0.301 0.000 2.046 128 Q HA -0.180 4.170 4.340 0.017 0.000 0.200 128 Q C 2.222 178.140 176.000 -0.136 0.000 0.975 128 Q CA 1.626 57.323 55.803 -0.177 0.000 0.836 128 Q CB -0.002 28.667 28.738 -0.115 0.000 0.896 128 Q HN 0.471 nan 8.270 nan 0.000 0.428 129 Q N 0.196 119.924 119.800 -0.119 0.000 2.152 129 Q HA -0.228 4.122 4.340 0.017 0.000 0.206 129 Q C 2.110 178.079 176.000 -0.053 0.000 0.985 129 Q CA 1.392 57.158 55.803 -0.061 0.000 0.863 129 Q CB -0.107 28.609 28.738 -0.037 0.000 0.904 129 Q HN 0.113 nan 8.270 nan 0.000 0.422 130 R N 0.613 121.050 120.500 -0.105 0.000 2.073 130 R HA -0.112 4.238 4.340 0.017 0.000 0.229 130 R C 2.080 178.351 176.300 -0.048 0.000 1.120 130 R CA 1.401 57.476 56.100 -0.042 0.000 0.967 130 R CB 0.028 30.322 30.300 -0.010 0.000 0.862 130 R HN 0.249 nan 8.270 nan 0.000 0.436 131 Q N -0.518 119.218 119.800 -0.107 0.000 2.045 131 Q HA -0.210 4.140 4.340 0.017 0.000 0.206 131 Q C 2.124 178.081 176.000 -0.071 0.000 0.991 131 Q CA 2.426 58.174 55.803 -0.091 0.000 0.851 131 Q CB -0.213 28.460 28.738 -0.108 0.000 0.911 131 Q HN 0.487 nan 8.270 nan 0.000 0.418 132 S N 0.195 115.861 115.700 -0.057 0.000 2.368 132 S HA -0.108 4.372 4.470 0.017 0.000 0.224 132 S C 2.146 176.729 174.600 -0.028 0.000 1.029 132 S CA 0.891 59.068 58.200 -0.039 0.000 0.988 132 S CB -0.354 62.831 63.200 -0.025 0.000 0.838 132 S HN 0.394 nan 8.310 nan 0.000 0.462 133 A N 1.598 124.413 122.820 -0.008 0.000 1.892 133 A HA -0.039 4.291 4.320 0.017 0.000 0.218 133 A C 2.465 180.027 177.584 -0.036 0.000 1.188 133 A CA 2.132 54.179 52.037 0.017 0.000 0.631 133 A CB -1.354 17.693 19.000 0.079 0.000 0.822 133 A HN 0.547 nan 8.150 nan 0.000 0.447 134 V N -0.037 119.835 119.914 -0.069 0.000 2.427 134 V HA -0.225 3.905 4.120 0.017 0.000 0.248 134 V C 2.535 178.497 176.094 -0.221 0.000 1.051 134 V CA 1.834 64.005 62.300 -0.215 0.000 1.048 134 V CB -0.778 30.893 31.823 -0.253 0.000 0.666 134 V HN 0.552 nan 8.190 nan 0.000 0.456 135 L N -0.345 120.802 121.223 -0.125 0.000 2.056 135 L HA -0.169 4.181 4.340 0.017 0.000 0.207 135 L C 2.299 179.157 176.870 -0.019 0.000 1.078 135 L CA 1.597 56.401 54.840 -0.060 0.000 0.749 135 L CB -0.772 41.260 42.059 -0.045 0.000 0.901 135 L HN 0.290 nan 8.230 nan 0.000 0.433 136 D N -0.496 119.878 120.400 -0.043 0.000 2.106 136 D HA -0.256 4.394 4.640 0.017 0.000 0.191 136 D C 2.257 178.520 176.300 -0.061 0.000 0.997 136 D CA 1.658 55.633 54.000 -0.041 0.000 0.834 136 D CB -0.390 40.386 40.800 -0.040 0.000 0.956 136 D HN 0.392 nan 8.370 nan 0.000 0.448 137 C N 0.031 119.280 119.300 -0.086 0.000 2.425 137 C HA -0.145 4.324 4.460 0.017 0.000 0.277 137 C C 2.656 177.601 174.990 -0.075 0.000 1.280 137 C CA 1.401 60.368 59.018 -0.085 0.000 1.744 137 C CB -1.274 26.424 27.740 -0.070 0.000 1.989 137 C HN 0.461 nan 8.230 nan 0.000 0.491 138 H N 1.275 120.228 119.070 -0.196 0.000 2.353 138 H HA -0.028 4.538 4.556 0.017 0.000 0.300 138 H C 2.279 177.552 175.328 -0.093 0.000 1.090 138 H CA 3.285 59.230 56.048 -0.171 0.000 1.327 138 H CB -0.208 29.426 29.762 -0.213 0.000 1.383 138 H HN 0.476 nan 8.280 nan 0.000 0.508 139 K N 0.429 120.714 120.400 -0.192 0.000 2.057 139 K HA 0.012 4.342 4.320 0.017 0.000 0.207 139 K C 2.671 179.161 176.600 -0.184 0.000 1.049 139 K CA 1.244 57.401 56.287 -0.217 0.000 0.931 139 K CB -1.637 30.815 32.500 -0.080 0.000 0.714 139 K HN 0.613 nan 8.250 nan 0.000 0.440 140 G N 1.186 109.911 108.800 -0.125 0.000 2.440 140 G HA2 -0.147 3.823 3.960 0.017 0.000 0.218 140 G HA3 -0.147 3.823 3.960 0.017 0.000 0.218 140 G C 1.589 176.431 174.900 -0.097 0.000 1.154 140 G CA 1.084 46.129 45.100 -0.092 0.000 0.767 140 G HN 0.425 nan 8.290 nan 0.000 0.552 141 I N 1.736 122.237 120.570 -0.115 0.000 2.286 141 I HA -0.094 4.086 4.170 0.017 0.000 0.248 141 I C 2.853 178.903 176.117 -0.111 0.000 1.115 141 I CA 1.299 62.550 61.300 -0.082 0.000 1.392 141 I CB -1.789 36.191 38.000 -0.034 0.000 1.065 141 I HN 0.089 nan 8.210 nan 0.000 0.418 142 T N 2.020 116.452 114.554 -0.204 0.000 2.622 142 T HA -0.155 4.205 4.350 0.017 0.000 0.266 142 T C 2.409 177.047 174.700 -0.104 0.000 1.047 142 T CA 2.436 64.427 62.100 -0.182 0.000 1.159 142 T CB -1.045 67.657 68.868 -0.277 0.000 0.863 142 T HN 0.418 nan 8.240 nan 0.000 0.422 143 L N 0.905 122.069 121.223 -0.099 0.000 2.191 143 L HA 0.404 4.754 4.340 0.017 0.000 0.212 143 L C 2.927 179.767 176.870 -0.051 0.000 1.103 143 L CA 2.131 56.932 54.840 -0.064 0.000 0.769 143 L CB -2.095 39.929 42.059 -0.058 0.000 0.908 143 L HN 0.561 nan 8.230 nan 0.000 0.438 144 A N -0.789 121.999 122.820 -0.054 0.000 1.854 144 A HA -0.014 4.316 4.320 0.017 0.000 0.214 144 A C 2.354 179.919 177.584 -0.031 0.000 1.192 144 A CA 1.429 53.442 52.037 -0.040 0.000 0.611 144 A CB -0.514 18.464 19.000 -0.037 0.000 0.832 144 A HN 0.590 nan 8.150 nan 0.000 0.442 145 L N -0.651 120.553 121.223 -0.032 0.000 2.131 145 L HA -0.211 4.139 4.340 0.017 0.000 0.210 145 L C 3.064 179.921 176.870 -0.021 0.000 1.092 145 L CA 0.993 55.820 54.840 -0.021 0.000 0.759 145 L CB -0.565 41.484 42.059 -0.018 0.000 0.903 145 L HN 0.480 nan 8.230 nan 0.000 0.435 146 A N 0.446 123.250 122.820 -0.028 0.000 1.902 146 A HA -0.200 4.130 4.320 0.017 0.000 0.217 146 A C 2.005 179.577 177.584 -0.019 0.000 1.181 146 A CA 1.812 53.835 52.037 -0.023 0.000 0.623 146 A CB -0.478 18.505 19.000 -0.028 0.000 0.818 146 A HN 0.439 nan 8.150 nan 0.000 0.443 147 N N 0.860 119.547 118.700 -0.021 0.000 2.084 147 N HA -0.095 4.654 4.740 0.017 0.000 0.190 147 N C 1.812 177.313 175.510 -0.015 0.000 1.030 147 N CA 1.645 54.684 53.050 -0.018 0.000 0.849 147 N CB -0.777 37.697 38.487 -0.021 0.000 1.012 147 N HN 0.450 nan 8.380 nan 0.000 0.423 148 A N 0.701 123.512 122.820 -0.015 0.000 2.024 148 A HA -0.095 4.235 4.320 0.017 0.000 0.220 148 A C 2.372 179.951 177.584 -0.009 0.000 1.164 148 A CA 1.349 53.379 52.037 -0.011 0.000 0.643 148 A CB -0.590 18.404 19.000 -0.010 0.000 0.806 148 A HN 0.141 nan 8.150 nan 0.000 0.451 149 V N -0.822 119.086 119.914 -0.010 0.000 2.379 149 V HA -0.130 4.000 4.120 0.017 0.000 0.243 149 V C 2.390 178.479 176.094 -0.008 0.000 1.035 149 V CA 1.741 64.036 62.300 -0.008 0.000 1.035 149 V CB -0.748 31.070 31.823 -0.008 0.000 0.673 149 V HN 0.506 nan 8.190 nan 0.000 0.457 150 R N 0.282 120.777 120.500 -0.009 0.000 2.261 150 R HA -0.139 4.211 4.340 0.017 0.000 0.236 150 R C 2.011 178.307 176.300 -0.007 0.000 1.141 150 R CA 1.598 57.694 56.100 -0.008 0.000 1.001 150 R CB -0.150 30.145 30.300 -0.009 0.000 0.866 150 R HN 0.554 nan 8.270 nan 0.000 0.468 151 R N -0.444 120.052 120.500 -0.007 0.000 2.565 151 R HA 0.199 4.549 4.340 0.017 0.000 0.347 151 R C 0.909 177.206 176.300 -0.006 0.000 1.010 151 R CA 0.507 56.603 56.100 -0.006 0.000 1.126 151 R CB -0.251 30.044 30.300 -0.007 0.000 1.331 151 R HN 0.291 nan 8.270 nan 0.000 0.552 152 G N 0.722 109.519 108.800 -0.006 0.000 2.249 152 G HA2 -0.347 3.623 3.960 0.017 0.000 0.273 152 G HA3 -0.347 3.623 3.960 0.017 0.000 0.273 152 G C 0.892 175.789 174.900 -0.005 0.000 1.036 152 G CA 0.689 45.786 45.100 -0.005 0.000 0.824 152 G HN 0.605 nan 8.290 nan 0.000 0.504 153 Q N -1.365 118.432 119.800 -0.006 0.000 2.331 153 Q HA 0.318 4.668 4.340 0.017 0.000 0.203 153 Q C 1.367 177.364 176.000 -0.005 0.000 0.944 153 Q CA 0.623 56.423 55.803 -0.005 0.000 0.892 153 Q CB 0.322 29.057 28.738 -0.006 0.000 0.983 153 Q HN 0.668 nan 8.270 nan 0.000 0.482 154 L N -0.344 120.876 121.223 -0.005 0.000 2.257 154 L HA 0.480 4.830 4.340 0.017 0.000 0.257 154 L C -2.210 174.657 176.870 -0.004 0.000 1.033 154 L CA -2.540 52.297 54.840 -0.005 0.000 0.835 154 L CB 1.018 43.074 42.059 -0.004 0.000 1.398 154 L HN -0.176 nan 8.230 nan 0.000 0.429 155 P HA 0.028 nan 4.420 nan 0.000 0.273 155 P C -0.539 176.759 177.300 -0.003 0.000 1.248 155 P CA -0.172 62.926 63.100 -0.003 0.000 0.817 155 P CB 0.272 31.971 31.700 -0.003 0.000 0.995 156 G N -0.341 108.458 108.800 -0.002 0.000 2.389 156 G HA2 0.284 4.254 3.960 0.017 0.000 0.328 156 G HA3 0.284 4.254 3.960 0.017 0.000 0.328 156 G C -0.165 174.734 174.900 -0.001 0.000 1.133 156 G CA -0.374 44.725 45.100 -0.002 0.000 0.891 156 G HN 0.541 nan 8.290 nan 0.000 0.485 157 E N -0.848 119.351 120.200 -0.002 0.000 2.971 157 E HA -0.188 4.172 4.350 0.017 0.000 0.271 157 E C 0.591 177.191 176.600 0.000 0.000 1.053 157 E CA 0.255 56.654 56.400 -0.001 0.000 0.817 157 E CB -0.534 29.166 29.700 -0.000 0.000 1.410 157 E HN 0.366 nan 8.360 nan 0.000 0.445 158 L N 2.080 123.303 121.223 -0.000 0.000 2.615 158 L HA -0.048 4.302 4.340 0.017 0.000 0.284 158 L C 0.638 177.511 176.870 0.005 0.000 1.237 158 L CA 1.042 55.884 54.840 0.002 0.000 0.905 158 L CB 0.219 42.279 42.059 0.001 0.000 1.149 158 L HN -0.003 nan 8.230 nan 0.000 0.499 159 D N 3.942 124.347 120.400 0.009 0.000 2.389 159 D HA 0.124 4.774 4.640 0.017 0.000 0.263 159 D C 0.681 176.991 176.300 0.017 0.000 1.255 159 D CA 0.663 54.671 54.000 0.014 0.000 0.914 159 D CB 1.254 42.064 40.800 0.018 0.000 1.116 159 D HN 0.630 nan 8.370 nan 0.000 0.502 160 A N 5.070 127.898 122.820 0.014 0.000 1.843 160 A HA -0.087 4.243 4.320 0.017 0.000 0.213 160 A C 1.902 179.506 177.584 0.034 0.000 1.239 160 A CA 0.529 52.572 52.037 0.010 0.000 0.606 160 A CB -0.406 18.587 19.000 -0.012 0.000 0.903 160 A HN 0.634 nan 8.150 nan 0.000 0.455 161 E N 0.117 120.345 120.200 0.046 0.000 2.196 161 E HA -0.303 4.057 4.350 0.017 0.000 0.222 161 E C 2.105 178.800 176.600 0.159 0.000 1.072 161 E CA 2.009 58.485 56.400 0.126 0.000 0.902 161 E CB -0.430 29.341 29.700 0.118 0.000 0.780 161 E HN 0.559 nan 8.360 nan 0.000 0.467 162 R N -0.181 120.373 120.500 0.091 0.000 2.090 162 R HA 0.017 4.367 4.340 0.017 0.000 0.228 162 R C 2.384 178.735 176.300 0.085 0.000 1.110 162 R CA 0.946 57.094 56.100 0.079 0.000 0.973 162 R CB -0.217 30.114 30.300 0.052 0.000 0.869 162 R HN 0.143 nan 8.270 nan 0.000 0.440 163 A N 1.259 124.121 122.820 0.069 0.000 1.969 163 A HA -0.048 4.282 4.320 0.017 0.000 0.218 163 A C 2.333 179.972 177.584 0.092 0.000 1.169 163 A CA 1.427 53.502 52.037 0.064 0.000 0.635 163 A CB -0.440 18.583 19.000 0.038 0.000 0.810 163 A HN 0.367 nan 8.150 nan 0.000 0.445 164 A N -0.282 122.600 122.820 0.103 0.000 1.865 164 A HA -0.093 4.237 4.320 0.017 0.000 0.217 164 A C 2.201 179.919 177.584 0.224 0.000 1.191 164 A CA 2.016 54.133 52.037 0.134 0.000 0.623 164 A CB -1.107 17.945 19.000 0.086 0.000 0.826 164 A HN 0.450 nan 8.150 nan 0.000 0.444 165 V N -0.249 119.799 119.914 0.224 0.000 2.407 165 V HA -0.232 3.898 4.120 0.017 0.000 0.248 165 V C 2.977 179.200 176.094 0.216 0.000 1.055 165 V CA 1.939 64.356 62.300 0.195 0.000 1.049 165 V CB -1.199 30.679 31.823 0.092 0.000 0.662 165 V HN 0.641 nan 8.190 nan 0.000 0.455 166 A N -0.979 121.942 122.820 0.168 0.000 1.897 166 A HA -0.162 4.168 4.320 0.017 0.000 0.215 166 A C 2.176 179.878 177.584 0.197 0.000 1.181 166 A CA 1.739 53.867 52.037 0.152 0.000 0.620 166 A CB -0.481 18.576 19.000 0.095 0.000 0.821 166 A HN 0.373 nan 8.150 nan 0.000 0.443 167 M N -0.989 118.729 119.600 0.195 0.000 2.065 167 M HA -0.107 4.383 4.480 0.017 0.000 0.259 167 M C 1.993 178.462 176.300 0.281 0.000 1.071 167 M CA 1.552 56.986 55.300 0.223 0.000 1.109 167 M CB -1.326 31.380 32.600 0.177 0.000 1.313 167 M HN 0.497 nan 8.290 nan 0.000 0.408 168 F N 0.573 120.602 119.950 0.130 0.000 2.134 168 F HA -0.152 4.384 4.527 0.016 0.000 0.299 168 F C 2.089 177.960 175.800 0.118 0.000 1.097 168 F CA 1.990 60.053 58.000 0.107 0.000 1.264 168 F CB -0.546 38.509 39.000 0.093 0.000 1.001 168 F HN 0.217 nan 8.300 nan 0.000 0.479 169 A N -0.234 122.750 122.820 0.273 0.000 1.865 169 A HA -0.279 4.050 4.320 0.017 0.000 0.217 169 A C 2.114 179.745 177.584 0.079 0.000 1.191 169 A CA 1.862 53.995 52.037 0.161 0.000 0.623 169 A CB -1.767 17.353 19.000 0.200 0.000 0.826 169 A HN 0.641 nan 8.150 nan 0.000 0.444 170 Y N 0.675 120.998 120.300 0.039 0.000 2.114 170 Y HA -0.194 4.366 4.550 0.017 0.000 0.284 170 Y C 2.362 178.283 175.900 0.035 0.000 1.143 170 Y CA 2.050 60.180 58.100 0.049 0.000 1.135 170 Y CB -0.544 37.969 38.460 0.088 0.000 0.980 170 Y HN 0.058 nan 8.280 nan 0.000 0.499 171 V N 0.687 120.551 119.914 -0.083 0.000 2.261 171 V HA -0.318 3.812 4.120 0.017 0.000 0.246 171 V C 2.132 178.097 176.094 -0.216 0.000 1.047 171 V CA 2.313 64.535 62.300 -0.131 0.000 1.015 171 V CB -0.953 30.835 31.823 -0.058 0.000 0.642 171 V HN 0.475 nan 8.190 nan 0.000 0.446 172 D N 0.351 120.538 120.400 -0.354 0.000 2.133 172 D HA -0.178 4.472 4.640 0.017 0.000 0.192 172 D C 2.098 178.307 176.300 -0.151 0.000 1.001 172 D CA 1.789 55.588 54.000 -0.335 0.000 0.844 172 D CB -0.443 39.975 40.800 -0.636 0.000 0.944 172 D HN 0.392 nan 8.370 nan 0.000 0.447 173 G N -0.528 108.183 108.800 -0.148 0.000 2.464 173 G HA2 -0.146 3.824 3.960 0.017 0.000 0.217 173 G HA3 -0.146 3.824 3.960 0.017 0.000 0.217 173 G C 1.464 176.266 174.900 -0.162 0.000 1.138 173 G CA 0.432 45.473 45.100 -0.098 0.000 0.793 173 G HN 0.277 nan 8.290 nan 0.000 0.539 174 L N 0.924 121.978 121.223 -0.282 0.000 1.994 174 L HA 0.009 4.359 4.340 0.017 0.000 0.208 174 L C 2.630 179.365 176.870 -0.225 0.000 1.071 174 L CA 1.184 55.802 54.840 -0.369 0.000 0.745 174 L CB -0.400 41.307 42.059 -0.587 0.000 0.892 174 L HN 0.055 nan 8.230 nan 0.000 0.431 175 I N -0.339 120.155 120.570 -0.128 0.000 2.118 175 I HA -0.335 3.845 4.170 0.017 0.000 0.241 175 I C 2.716 178.768 176.117 -0.108 0.000 1.070 175 I CA 1.515 62.771 61.300 -0.073 0.000 1.327 175 I CB -1.332 36.594 38.000 -0.124 0.000 1.034 175 I HN 0.369 nan 8.210 nan 0.000 0.405 176 R N 0.073 120.450 120.500 -0.206 0.000 2.081 176 R HA -0.151 4.199 4.340 0.017 0.000 0.235 176 R C 2.540 178.836 176.300 -0.007 0.000 1.131 176 R CA 1.028 57.022 56.100 -0.177 0.000 0.960 176 R CB -0.089 30.177 30.300 -0.057 0.000 0.856 176 R HN 0.125 nan 8.270 nan 0.000 0.436 177 R N -0.250 120.225 120.500 -0.041 0.000 2.073 177 R HA -0.195 4.155 4.340 0.017 0.000 0.234 177 R C 1.811 178.088 176.300 -0.039 0.000 1.134 177 R CA 1.799 57.869 56.100 -0.051 0.000 0.952 177 R CB -0.806 29.427 30.300 -0.112 0.000 0.850 177 R HN 0.405 nan 8.270 nan 0.000 0.433 178 W N 1.049 122.221 121.300 -0.213 0.000 2.388 178 W HA -0.117 4.553 4.660 0.016 0.000 0.294 178 W C 1.820 178.276 176.519 -0.106 0.000 1.212 178 W CA 1.154 58.384 57.345 -0.191 0.000 1.271 178 W CB -0.310 29.005 29.460 -0.242 0.000 1.126 178 W HN 0.026 nan 8.180 nan 0.000 0.535 179 L N 0.176 121.428 121.223 0.048 0.000 2.201 179 L HA -0.174 4.176 4.340 0.017 0.000 0.212 179 L C 2.259 179.053 176.870 -0.127 0.000 1.105 179 L CA 0.723 55.527 54.840 -0.060 0.000 0.775 179 L CB -0.779 41.345 42.059 0.109 0.000 0.913 179 L HN 0.134 nan 8.230 nan 0.000 0.440 180 L N -0.789 120.378 121.223 -0.093 0.000 2.145 180 L HA 0.100 4.450 4.340 0.017 0.000 0.201 180 L C 0.674 177.419 176.870 -0.210 0.000 1.075 180 L CA 1.478 56.219 54.840 -0.165 0.000 0.773 180 L CB 0.313 42.300 42.059 -0.121 0.000 0.936 180 L HN 0.022 nan 8.230 nan 0.000 0.451 181 L N 1.371 122.464 121.223 -0.217 0.000 2.457 181 L HA 0.335 4.685 4.340 0.017 0.000 0.252 181 L C -1.694 174.985 176.870 -0.317 0.000 1.132 181 L CA -1.138 53.570 54.840 -0.220 0.000 0.938 181 L CB 1.098 43.075 42.059 -0.137 0.000 1.246 181 L HN -0.010 nan 8.230 nan 0.000 0.476 182 P HA -0.137 nan 4.420 nan 0.000 0.217 182 P C 0.355 177.484 177.300 -0.284 0.000 1.151 182 P CA 1.084 63.715 63.100 -0.782 0.000 0.828 182 P CB 0.301 31.309 31.700 -1.154 0.000 0.788 183 D N -0.302 119.994 120.400 -0.174 0.000 2.355 183 D HA 0.036 4.686 4.640 0.017 0.000 0.253 183 D C 0.655 176.946 176.300 -0.015 0.000 1.187 183 D CA 0.545 54.513 54.000 -0.053 0.000 0.900 183 D CB -0.170 40.600 40.800 -0.049 0.000 0.915 183 D HN 0.207 nan 8.370 nan 0.000 0.516 184 S N -0.800 114.889 115.700 -0.018 0.000 2.787 184 S HA 0.134 4.614 4.470 0.017 0.000 0.255 184 S C 0.315 174.951 174.600 0.061 0.000 1.051 184 S CA -0.327 57.883 58.200 0.017 0.000 1.124 184 S CB 1.797 64.985 63.200 -0.019 0.000 1.104 184 S HN -0.013 nan 8.310 nan 0.000 0.623 185 V N 2.868 122.826 119.914 0.073 0.000 2.501 185 V HA 0.297 4.427 4.120 0.017 0.000 0.277 185 V C -0.942 175.257 176.094 0.175 0.000 1.004 185 V CA -0.888 61.449 62.300 0.061 0.000 0.862 185 V CB 1.463 33.163 31.823 -0.204 0.000 1.035 185 V HN 0.176 nan 8.190 nan 0.000 0.448 186 D N 3.663 124.211 120.400 0.246 0.000 2.598 186 D HA 0.009 4.659 4.640 0.017 0.000 0.231 186 D C 1.046 177.471 176.300 0.209 0.000 1.127 186 D CA -0.045 54.085 54.000 0.217 0.000 1.126 186 D CB 0.702 41.611 40.800 0.182 0.000 1.124 186 D HN 0.403 nan 8.370 nan 0.000 0.485 187 L N 3.700 124.947 121.223 0.040 0.000 1.994 187 L HA -0.140 4.210 4.340 0.017 0.000 0.208 187 L C 1.999 178.806 176.870 -0.105 0.000 1.071 187 L CA 1.481 56.180 54.840 -0.235 0.000 0.745 187 L CB -0.930 40.730 42.059 -0.666 0.000 0.892 187 L HN 0.403 nan 8.230 nan 0.000 0.431 188 L N -0.091 121.091 121.223 -0.068 0.000 1.970 188 L HA -0.087 4.263 4.340 0.017 0.000 0.212 188 L C 2.360 179.256 176.870 0.043 0.000 1.071 188 L CA 2.390 57.222 54.840 -0.014 0.000 0.751 188 L CB -1.651 40.419 42.059 0.018 0.000 0.889 188 L HN 0.328 nan 8.230 nan 0.000 0.432 189 G N -1.543 107.300 108.800 0.071 0.000 2.432 189 G HA2 -0.212 3.758 3.960 0.017 0.000 0.219 189 G HA3 -0.212 3.758 3.960 0.017 0.000 0.219 189 G C 0.971 175.915 174.900 0.073 0.000 1.135 189 G CA 0.915 46.057 45.100 0.071 0.000 0.767 189 G HN 0.517 nan 8.290 nan 0.000 0.550 190 D N 0.261 120.734 120.400 0.121 0.000 2.424 190 D HA 0.114 4.764 4.640 0.017 0.000 0.220 190 D C 2.576 178.953 176.300 0.129 0.000 1.150 190 D CA 0.090 54.141 54.000 0.085 0.000 0.831 190 D CB 0.694 41.509 40.800 0.025 0.000 0.981 190 D HN 0.246 nan 8.370 nan 0.000 0.500 191 V N -0.545 119.449 119.914 0.133 0.000 2.313 191 V HA -0.342 3.788 4.120 0.017 0.000 0.253 191 V C 2.010 178.187 176.094 0.137 0.000 1.070 191 V CA 1.617 63.998 62.300 0.135 0.000 1.057 191 V CB -0.703 31.190 31.823 0.116 0.000 0.653 191 V HN 0.154 nan 8.190 nan 0.000 0.450 192 E N 0.585 120.832 120.200 0.078 0.000 2.058 192 E HA -0.259 4.101 4.350 0.017 0.000 0.194 192 E C 2.258 178.871 176.600 0.022 0.000 0.997 192 E CA 1.780 58.212 56.400 0.054 0.000 0.801 192 E CB -0.230 29.483 29.700 0.022 0.000 0.746 192 E HN 0.624 nan 8.360 nan 0.000 0.450 193 K N 0.289 120.649 120.400 -0.066 0.000 2.002 193 K HA -0.152 4.178 4.320 0.017 0.000 0.209 193 K C 1.752 178.264 176.600 -0.146 0.000 1.048 193 K CA 1.435 57.609 56.287 -0.187 0.000 0.930 193 K CB -0.371 31.903 32.500 -0.377 0.000 0.714 193 K HN 0.208 nan 8.250 nan 0.000 0.438 194 W N 0.111 121.402 121.300 -0.016 0.000 2.338 194 W HA -0.205 4.465 4.660 0.018 0.000 0.304 194 W C 1.977 178.573 176.519 0.128 0.000 1.212 194 W CA 0.475 57.809 57.345 -0.019 0.000 1.264 194 W CB -0.603 28.695 29.460 -0.270 0.000 1.142 194 W HN -0.150 nan 8.180 nan 0.000 0.512 195 V N 0.431 120.565 119.914 0.367 0.000 2.295 195 V HA -0.304 3.826 4.120 0.017 0.000 0.246 195 V C 1.798 178.042 176.094 0.251 0.000 1.049 195 V CA 2.202 64.739 62.300 0.396 0.000 1.024 195 V CB -0.792 31.218 31.823 0.312 0.000 0.648 195 V HN 0.101 nan 8.190 nan 0.000 0.447 196 D N -0.483 119.999 120.400 0.138 0.000 2.183 196 D HA -0.104 4.546 4.640 0.017 0.000 0.203 196 D C 2.271 178.579 176.300 0.012 0.000 0.969 196 D CA 1.508 55.541 54.000 0.056 0.000 0.842 196 D CB -0.336 40.474 40.800 0.016 0.000 0.957 196 D HN 0.378 nan 8.370 nan 0.000 0.484 197 T N 0.322 114.884 114.554 0.013 0.000 2.653 197 T HA -0.171 4.189 4.350 0.017 0.000 0.268 197 T C 1.953 176.545 174.700 -0.179 0.000 1.035 197 T CA 1.715 63.781 62.100 -0.057 0.000 1.154 197 T CB -0.723 68.152 68.868 0.010 0.000 0.862 197 T HN 0.276 nan 8.240 nan 0.000 0.441 198 G N 1.350 110.037 108.800 -0.188 0.000 2.480 198 G HA2 -0.182 3.788 3.960 0.017 0.000 0.216 198 G HA3 -0.182 3.788 3.960 0.017 0.000 0.216 198 G C 1.500 176.326 174.900 -0.123 0.000 1.200 198 G CA 0.740 45.638 45.100 -0.337 0.000 0.782 198 G HN 0.471 nan 8.290 nan 0.000 0.554 199 L N 0.517 121.734 121.223 -0.010 0.000 2.127 199 L HA -0.088 4.262 4.340 0.017 0.000 0.211 199 L C 2.552 179.405 176.870 -0.027 0.000 1.089 199 L CA 1.139 55.977 54.840 -0.002 0.000 0.757 199 L CB -0.403 41.669 42.059 0.023 0.000 0.899 199 L HN 0.136 nan 8.230 nan 0.000 0.434 200 D N -0.278 120.095 120.400 -0.045 0.000 2.097 200 D HA -0.241 4.409 4.640 0.017 0.000 0.195 200 D C 2.160 178.426 176.300 -0.056 0.000 0.989 200 D CA 1.162 55.133 54.000 -0.047 0.000 0.827 200 D CB -0.177 40.591 40.800 -0.053 0.000 0.966 200 D HN 0.248 nan 8.370 nan 0.000 0.456 201 M N 0.329 119.875 119.600 -0.090 0.000 2.113 201 M HA -0.241 4.249 4.480 0.017 0.000 0.255 201 M C 2.003 178.277 176.300 -0.044 0.000 1.073 201 M CA 1.553 56.803 55.300 -0.083 0.000 1.091 201 M CB -0.131 32.384 32.600 -0.142 0.000 1.309 201 M HN 0.013 nan 8.290 nan 0.000 0.407 202 L N -0.586 120.617 121.223 -0.033 0.000 2.201 202 L HA -0.191 4.159 4.340 0.017 0.000 0.212 202 L C 2.547 179.412 176.870 -0.009 0.000 1.105 202 L CA 1.371 56.205 54.840 -0.011 0.000 0.775 202 L CB -0.714 41.344 42.059 -0.000 0.000 0.913 202 L HN 0.500 nan 8.230 nan 0.000 0.440 203 R N 0.136 120.628 120.500 -0.014 0.000 2.195 203 R HA 0.085 4.435 4.340 0.017 0.000 0.197 203 R C 1.496 177.789 176.300 -0.012 0.000 0.990 203 R CA 0.280 56.374 56.100 -0.011 0.000 1.048 203 R CB -0.129 30.165 30.300 -0.011 0.000 0.997 203 R HN 0.251 nan 8.270 nan 0.000 0.502 204 L N 1.495 122.708 121.223 -0.017 0.000 2.818 204 L HA 0.306 4.656 4.340 0.017 0.000 0.243 204 L C 0.307 177.169 176.870 -0.015 0.000 1.185 204 L CA -0.341 54.490 54.840 -0.016 0.000 0.988 204 L CB 1.188 43.234 42.059 -0.020 0.000 1.292 204 L HN 0.062 nan 8.230 nan 0.000 0.519 205 S N 0.820 116.513 115.700 -0.013 0.000 2.498 205 S HA 0.359 4.839 4.470 0.017 0.000 0.324 205 S C -1.412 173.186 174.600 -0.003 0.000 1.071 205 S CA -1.539 56.656 58.200 -0.009 0.000 1.113 205 S CB 1.047 64.240 63.200 -0.011 0.000 0.976 205 S HN -0.059 nan 8.310 nan 0.000 0.462 206 P HA -0.126 nan 4.420 nan 0.000 0.216 206 P C 1.357 178.659 177.300 0.004 0.000 1.150 206 P CA 1.430 64.530 63.100 0.001 0.000 0.843 206 P CB -0.047 31.654 31.700 0.000 0.000 0.787 207 A N -0.101 122.722 122.820 0.005 0.000 2.024 207 A HA -0.134 4.196 4.320 0.017 0.000 0.220 207 A C 2.308 179.899 177.584 0.012 0.000 1.164 207 A CA 1.268 53.311 52.037 0.009 0.000 0.643 207 A CB -1.567 17.439 19.000 0.011 0.000 0.806 207 A HN 0.176 nan 8.150 nan 0.000 0.451 208 L N -1.129 120.100 121.223 0.011 0.000 2.552 208 L HA 0.020 4.370 4.340 0.017 0.000 0.227 208 L C 0.655 177.532 176.870 0.011 0.000 1.146 208 L CA 0.057 54.905 54.840 0.014 0.000 0.858 208 L CB -0.156 41.911 42.059 0.012 0.000 0.969 208 L HN 0.252 nan 8.230 nan 0.000 0.451 209 R N 0.664 121.169 120.500 0.008 0.000 2.265 209 R HA 0.196 4.546 4.340 0.017 0.000 0.314 209 R C 0.377 176.681 176.300 0.007 0.000 1.053 209 R CA -0.657 55.446 56.100 0.006 0.000 0.931 209 R CB 0.734 31.036 30.300 0.003 0.000 1.024 209 R HN -0.197 nan 8.270 nan 0.000 0.457 210 K N 0.000 120.405 120.400 0.008 0.000 2.780 210 K HA 0.000 4.330 4.320 0.017 0.000 0.191 210 K CA 0.000 56.292 56.287 0.008 0.000 0.838 210 K CB 0.000 32.504 32.500 0.006 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543