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 2q2w_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDXXXXG DATA SEQUENCE GDPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.633 174.700 -0.111 0.000 1.109 2 T CA 0.000 62.057 62.100 -0.072 0.000 1.349 2 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 3 L N 1.217 122.379 121.223 -0.101 0.000 2.693 3 L HA 0.426 4.763 4.340 -0.005 0.000 0.235 3 L C 0.480 177.271 176.870 -0.132 0.000 1.127 3 L CA -0.256 54.502 54.840 -0.137 0.000 0.914 3 L CB 0.153 42.161 42.059 -0.086 0.000 1.193 3 L HN 0.012 nan 8.230 nan 0.000 0.502 4 K N 1.547 121.888 120.400 -0.099 0.000 2.477 4 K HA 0.087 4.403 4.320 -0.005 0.000 0.275 4 K C 1.171 177.710 176.600 -0.102 0.000 1.054 4 K CA 1.354 57.593 56.287 -0.079 0.000 1.135 4 K CB -0.050 32.415 32.500 -0.058 0.000 0.854 4 K HN 0.289 nan 8.250 nan 0.000 0.484 5 G N 2.950 111.704 108.800 -0.077 0.000 2.213 5 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.236 5 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.236 5 G C -0.408 174.431 174.900 -0.101 0.000 0.991 5 G CA 0.179 45.233 45.100 -0.077 0.000 0.629 5 G HN 0.539 nan 8.290 nan 0.000 0.517 6 K N 0.837 121.154 120.400 -0.139 0.000 2.098 6 K HA 0.706 5.023 4.320 -0.005 0.000 0.261 6 K C -0.401 176.132 176.600 -0.112 0.000 0.987 6 K CA -0.243 55.966 56.287 -0.130 0.000 0.916 6 K CB 1.362 33.756 32.500 -0.176 0.000 1.039 6 K HN 0.082 nan 8.250 nan 0.000 0.455 7 T N 0.924 115.410 114.554 -0.114 0.000 2.815 7 T HA 0.512 4.859 4.350 -0.005 0.000 0.289 7 T C -0.836 173.756 174.700 -0.180 0.000 1.000 7 T CA -0.597 61.353 62.100 -0.249 0.000 0.958 7 T CB 1.221 69.907 68.868 -0.302 0.000 0.944 7 T HN 0.574 nan 8.240 nan 0.000 0.442 8 A N 3.881 126.578 122.820 -0.204 0.000 2.304 8 A HA 0.825 5.142 4.320 -0.005 0.000 0.323 8 A C -0.609 176.871 177.584 -0.173 0.000 1.195 8 A CA -0.672 51.289 52.037 -0.126 0.000 0.826 8 A CB 0.624 19.575 19.000 -0.080 0.000 1.184 8 A HN 0.854 nan 8.150 nan 0.000 0.496 9 L N 3.410 124.553 121.223 -0.133 0.000 2.322 9 L HA 0.748 5.084 4.340 -0.005 0.000 0.281 9 L C -1.281 175.531 176.870 -0.096 0.000 1.014 9 L CA -0.592 54.153 54.840 -0.158 0.000 0.815 9 L CB 1.774 43.687 42.059 -0.243 0.000 1.247 9 L HN 0.435 nan 8.230 nan 0.000 0.421 10 V N 2.790 122.654 119.914 -0.084 0.000 2.483 10 V HA 0.382 4.499 4.120 -0.005 0.000 0.297 10 V C 0.161 176.226 176.094 -0.048 0.000 1.027 10 V CA -0.586 61.685 62.300 -0.048 0.000 0.855 10 V CB 1.838 33.643 31.823 -0.030 0.000 0.995 10 V HN 0.854 nan 8.190 nan 0.000 0.424 11 T N 0.738 115.272 114.554 -0.034 0.000 2.910 11 T HA 0.524 4.871 4.350 -0.005 0.000 0.293 11 T C 0.950 175.637 174.700 -0.021 0.000 1.015 11 T CA 0.390 62.469 62.100 -0.034 0.000 1.094 11 T CB 1.273 70.139 68.868 -0.004 0.000 0.968 11 T HN 2.071 nan 8.240 nan 0.000 0.521 12 G N 1.890 110.668 108.800 -0.038 0.000 2.372 12 G HA2 -0.182 3.774 3.960 -0.005 0.000 0.297 12 G HA3 -0.182 3.774 3.960 -0.005 0.000 0.297 12 G C 0.380 175.282 174.900 0.004 0.000 1.005 12 G CA 0.259 45.348 45.100 -0.019 0.000 1.173 12 G HN 1.819 nan 8.290 nan 0.000 0.511 13 S N -1.858 113.846 115.700 0.007 0.000 2.855 13 S HA 0.264 4.731 4.470 -0.005 0.000 0.249 13 S C 1.620 176.239 174.600 0.033 0.000 1.033 13 S CA 0.866 59.078 58.200 0.019 0.000 1.038 13 S CB 0.385 63.592 63.200 0.012 0.000 0.960 13 S HN 1.074 nan 8.310 nan 0.000 0.548 14 T N -0.133 114.443 114.554 0.035 0.000 3.085 14 T HA 0.276 4.622 4.350 -0.005 0.000 0.263 14 T C 0.879 175.587 174.700 0.013 0.000 1.127 14 T CA 0.676 62.787 62.100 0.018 0.000 1.103 14 T CB -0.471 68.400 68.868 0.005 0.000 0.921 14 T HN 0.847 nan 8.240 nan 0.000 0.510 15 S N -1.503 114.210 115.700 0.022 0.000 2.669 15 S HA 0.611 5.078 4.470 -0.005 0.000 0.266 15 S C 0.413 175.026 174.600 0.023 0.000 1.149 15 S CA -0.334 57.878 58.200 0.020 0.000 0.842 15 S CB 0.926 64.140 63.200 0.022 0.000 1.160 15 S HN 1.403 nan 8.310 nan 0.000 0.487 16 G N 1.057 109.868 108.800 0.019 0.000 2.564 16 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.273 16 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.273 16 G C 0.718 175.631 174.900 0.020 0.000 1.242 16 G CA 0.293 45.405 45.100 0.020 0.000 0.951 16 G HN 1.470 nan 8.290 nan 0.000 0.564 17 I N 1.371 121.957 120.570 0.028 0.000 2.185 17 I HA -0.196 3.971 4.170 -0.005 0.000 0.246 17 I C 3.029 179.161 176.117 0.025 0.000 1.088 17 I CA 2.218 63.536 61.300 0.030 0.000 1.347 17 I CB -0.720 37.306 38.000 0.042 0.000 1.041 17 I HN 0.668 nan 8.210 nan 0.000 0.415 18 G N 0.557 109.371 108.800 0.024 0.000 2.408 18 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.217 18 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.217 18 G C 1.613 176.521 174.900 0.014 0.000 1.150 18 G CA 0.380 45.490 45.100 0.017 0.000 0.776 18 G HN 0.245 nan 8.290 nan 0.000 0.542 19 L N 1.463 122.696 121.223 0.017 0.000 2.072 19 L HA 0.254 4.591 4.340 -0.005 0.000 0.205 19 L C 2.820 179.699 176.870 0.016 0.000 1.079 19 L CA 2.047 56.897 54.840 0.017 0.000 0.752 19 L CB -1.003 41.068 42.059 0.019 0.000 0.906 19 L HN 0.160 nan 8.230 nan 0.000 0.436 20 G N 0.144 108.954 108.800 0.015 0.000 2.505 20 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.220 20 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.220 20 G C 1.628 176.535 174.900 0.011 0.000 1.145 20 G CA 1.490 46.599 45.100 0.014 0.000 0.761 20 G HN 0.483 nan 8.290 nan 0.000 0.571 21 I N 1.303 121.881 120.570 0.013 0.000 2.142 21 I HA -0.188 3.979 4.170 -0.005 0.000 0.240 21 I C 3.345 179.455 176.117 -0.010 0.000 1.078 21 I CA 1.073 62.378 61.300 0.009 0.000 1.343 21 I CB -0.393 37.615 38.000 0.013 0.000 1.046 21 I HN 0.257 nan 8.210 nan 0.000 0.405 22 A N 0.199 123.011 122.820 -0.013 0.000 1.908 22 A HA -0.323 3.993 4.320 -0.005 0.000 0.218 22 A C 2.257 179.811 177.584 -0.051 0.000 1.181 22 A CA 2.161 54.182 52.037 -0.027 0.000 0.627 22 A CB -0.810 18.184 19.000 -0.010 0.000 0.818 22 A HN 0.472 nan 8.150 nan 0.000 0.445 23 Q N -0.286 119.493 119.800 -0.036 0.000 2.062 23 Q HA -0.178 4.158 4.340 -0.005 0.000 0.209 23 Q C 1.923 177.802 176.000 -0.202 0.000 0.996 23 Q CA 2.679 58.439 55.803 -0.073 0.000 0.859 23 Q CB -0.439 28.304 28.738 0.009 0.000 0.920 23 Q HN 0.405 nan 8.270 nan 0.000 0.415 24 V N 0.034 119.885 119.914 -0.105 0.000 2.307 24 V HA -0.235 3.882 4.120 -0.005 0.000 0.245 24 V C 2.169 178.198 176.094 -0.108 0.000 1.045 24 V CA 1.260 63.504 62.300 -0.094 0.000 1.024 24 V CB -0.652 31.162 31.823 -0.016 0.000 0.651 24 V HN 0.338 nan 8.190 nan 0.000 0.449 25 L N 0.758 121.933 121.223 -0.081 0.000 2.013 25 L HA -0.182 4.155 4.340 -0.005 0.000 0.212 25 L C 2.715 179.516 176.870 -0.114 0.000 1.073 25 L CA 2.392 57.188 54.840 -0.073 0.000 0.753 25 L CB -1.898 40.130 42.059 -0.051 0.000 0.890 25 L HN 0.337 nan 8.230 nan 0.000 0.432 26 A N -0.783 121.938 122.820 -0.165 0.000 1.883 26 A HA -0.267 4.049 4.320 -0.005 0.000 0.217 26 A C 2.563 179.983 177.584 -0.274 0.000 1.186 26 A CA 1.906 53.828 52.037 -0.192 0.000 0.624 26 A CB -0.604 18.279 19.000 -0.195 0.000 0.822 26 A HN 0.365 nan 8.150 nan 0.000 0.444 27 R N -0.576 119.626 120.500 -0.497 0.000 2.120 27 R HA -0.092 4.244 4.340 -0.005 0.000 0.234 27 R C 1.931 178.174 176.300 -0.095 0.000 1.123 27 R CA 1.281 57.189 56.100 -0.320 0.000 0.975 27 R CB -0.281 29.847 30.300 -0.287 0.000 0.866 27 R HN 0.470 nan 8.270 nan 0.000 0.446 28 A N -0.972 121.794 122.820 -0.089 0.000 2.251 28 A HA 0.234 4.551 4.320 -0.005 0.000 0.209 28 A C 1.192 178.748 177.584 -0.046 0.000 1.187 28 A CA 0.791 52.800 52.037 -0.047 0.000 0.823 28 A CB 0.238 19.217 19.000 -0.035 0.000 0.846 28 A HN 0.540 nan 8.150 nan 0.000 0.486 29 G N -2.130 106.640 108.800 -0.050 0.000 2.184 29 G HA2 0.149 4.106 3.960 -0.005 0.000 0.206 29 G HA3 0.149 4.106 3.960 -0.005 0.000 0.206 29 G C 0.429 175.300 174.900 -0.049 0.000 0.995 29 G CA 0.006 45.084 45.100 -0.036 0.000 0.651 29 G HN 1.500 nan 8.290 nan 0.000 0.511 30 A N 0.605 123.385 122.820 -0.066 0.000 2.477 30 A HA 0.538 4.855 4.320 -0.005 0.000 0.246 30 A C 0.691 178.226 177.584 -0.082 0.000 1.078 30 A CA 0.016 52.004 52.037 -0.082 0.000 0.770 30 A CB 0.168 19.116 19.000 -0.086 0.000 1.011 30 A HN 0.402 nan 8.150 nan 0.000 0.494 31 N N 0.838 119.474 118.700 -0.107 0.000 2.416 31 N HA 0.203 4.940 4.740 -0.005 0.000 0.246 31 N C -0.374 174.961 175.510 -0.292 0.000 1.260 31 N CA 0.402 53.362 53.050 -0.149 0.000 0.897 31 N CB 0.529 38.914 38.487 -0.170 0.000 1.110 31 N HN 0.449 nan 8.380 nan 0.000 0.439 32 I N 1.283 121.710 120.570 -0.238 0.000 2.498 32 I HA 0.230 4.397 4.170 -0.005 0.000 0.290 32 I C -0.384 175.634 176.117 -0.165 0.000 1.032 32 I CA -0.764 60.420 61.300 -0.192 0.000 1.073 32 I CB 1.736 39.700 38.000 -0.060 0.000 1.251 32 I HN 0.027 nan 8.210 nan 0.000 0.426 33 V N 6.711 126.509 119.914 -0.194 0.000 2.311 33 V HA 0.376 4.493 4.120 -0.005 0.000 0.275 33 V C 0.413 176.473 176.094 -0.057 0.000 1.022 33 V CA -0.499 61.758 62.300 -0.072 0.000 0.830 33 V CB 1.268 33.021 31.823 -0.117 0.000 1.012 33 V HN 0.459 nan 8.190 nan 0.000 0.452 34 L N 4.164 125.401 121.223 0.023 0.000 2.439 34 L HA 0.520 4.857 4.340 -0.005 0.000 0.261 34 L C 0.159 177.033 176.870 0.008 0.000 1.153 34 L CA -0.077 54.799 54.840 0.060 0.000 0.808 34 L CB 0.961 43.114 42.059 0.156 0.000 1.126 34 L HN 0.747 nan 8.230 nan 0.000 0.460 35 N N 0.361 119.062 118.700 0.003 0.000 2.324 35 N HA 0.771 5.508 4.740 -0.005 0.000 0.285 35 N C -0.924 174.556 175.510 -0.051 0.000 1.076 35 N CA -0.040 52.924 53.050 -0.142 0.000 0.864 35 N CB 2.285 40.675 38.487 -0.161 0.000 1.632 35 N HN 0.821 nan 8.380 nan 0.000 0.478 36 G N 0.518 109.265 108.800 -0.088 0.000 2.336 36 G HA2 0.270 4.227 3.960 -0.005 0.000 0.300 36 G HA3 0.270 4.227 3.960 -0.005 0.000 0.300 36 G C -1.743 173.055 174.900 -0.169 0.000 1.375 36 G CA -0.947 44.042 45.100 -0.184 0.000 0.885 36 G HN 0.328 nan 8.290 nan 0.000 0.599 37 F N 0.583 120.609 119.950 0.127 0.000 2.403 37 F HA 0.809 5.333 4.527 -0.006 0.000 0.326 37 F C 1.263 177.092 175.800 0.047 0.000 1.099 37 F CA 0.401 58.455 58.000 0.089 0.000 1.036 37 F CB 0.856 39.891 39.000 0.058 0.000 1.336 37 F HN 1.713 nan 8.300 nan 0.000 0.497 38 G N 0.461 109.409 108.800 0.245 0.000 2.855 38 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.352 38 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.352 38 G C -0.911 174.003 174.900 0.023 0.000 1.415 38 G CA -0.663 44.499 45.100 0.103 0.000 0.871 38 G HN 0.866 nan 8.290 nan 0.000 0.543 39 D N 0.831 121.225 120.400 -0.011 0.000 2.502 39 D HA 0.250 4.886 4.640 -0.005 0.000 0.249 39 D C -0.080 176.137 176.300 -0.138 0.000 1.188 39 D CA -0.750 53.216 54.000 -0.057 0.000 0.890 39 D CB 0.996 41.775 40.800 -0.034 0.000 1.140 39 D HN 0.186 nan 8.370 nan 0.000 0.505 40 P HA 0.122 nan 4.420 nan 0.000 0.249 40 P C 0.542 177.708 177.300 -0.224 0.000 1.229 40 P CA 0.107 62.930 63.100 -0.461 0.000 0.788 40 P CB 0.459 31.556 31.700 -1.005 0.000 1.072 41 A N 1.245 123.990 122.820 -0.126 0.000 1.903 41 A HA 0.098 4.415 4.320 -0.005 0.000 0.213 41 A C -0.060 177.499 177.584 -0.042 0.000 1.185 41 A CA 0.907 52.904 52.037 -0.066 0.000 0.628 41 A CB -1.822 17.150 19.000 -0.046 0.000 0.830 41 A HN 0.145 nan 8.150 nan 0.000 0.446 42 P HA -0.151 nan 4.420 nan 0.000 0.217 42 P C 1.625 178.915 177.300 -0.017 0.000 1.148 42 P CA 1.951 65.037 63.100 -0.023 0.000 0.828 42 P CB -0.021 31.667 31.700 -0.020 0.000 0.783 43 A N -0.878 121.925 122.820 -0.027 0.000 1.874 43 A HA -0.093 4.224 4.320 -0.005 0.000 0.214 43 A C 2.193 179.781 177.584 0.007 0.000 1.189 43 A CA 1.028 53.058 52.037 -0.011 0.000 0.615 43 A CB -1.475 17.511 19.000 -0.024 0.000 0.830 43 A HN 0.084 nan 8.150 nan 0.000 0.443 44 L N -0.605 120.615 121.223 -0.006 0.000 2.081 44 L HA -0.247 4.090 4.340 -0.005 0.000 0.212 44 L C 2.939 179.824 176.870 0.024 0.000 1.080 44 L CA 1.236 56.087 54.840 0.019 0.000 0.754 44 L CB -0.402 41.663 42.059 0.011 0.000 0.893 44 L HN 0.460 nan 8.230 nan 0.000 0.433 45 A N -1.158 121.667 122.820 0.008 0.000 2.067 45 A HA -0.133 4.183 4.320 -0.005 0.000 0.217 45 A C 2.114 179.698 177.584 -0.000 0.000 1.156 45 A CA 0.933 52.971 52.037 0.001 0.000 0.683 45 A CB -0.178 18.816 19.000 -0.009 0.000 0.808 45 A HN 0.281 nan 8.150 nan 0.000 0.455 46 E N 0.360 120.569 120.200 0.016 0.000 2.028 46 E HA -0.115 4.231 4.350 -0.005 0.000 0.191 46 E C 1.587 178.244 176.600 0.096 0.000 0.988 46 E CA 1.067 57.487 56.400 0.034 0.000 0.799 46 E CB -0.340 29.390 29.700 0.051 0.000 0.755 46 E HN 0.403 nan 8.360 nan 0.000 0.447 47 I N 0.831 121.478 120.570 0.128 0.000 2.286 47 I HA -0.172 3.995 4.170 -0.005 0.000 0.248 47 I C 2.161 178.389 176.117 0.184 0.000 1.115 47 I CA 1.381 62.801 61.300 0.199 0.000 1.392 47 I CB -0.996 37.066 38.000 0.103 0.000 1.065 47 I HN 0.138 nan 8.210 nan 0.000 0.418 48 A N -0.292 122.578 122.820 0.085 0.000 2.066 48 A HA -0.157 4.160 4.320 -0.005 0.000 0.218 48 A C 2.366 179.949 177.584 -0.002 0.000 1.157 48 A CA 0.879 52.947 52.037 0.051 0.000 0.670 48 A CB -0.589 18.430 19.000 0.032 0.000 0.804 48 A HN 0.302 nan 8.150 nan 0.000 0.453 49 R N -0.770 119.679 120.500 -0.084 0.000 2.261 49 R HA -0.154 4.183 4.340 -0.005 0.000 0.236 49 R C 1.060 177.195 176.300 -0.275 0.000 1.141 49 R CA 1.380 57.346 56.100 -0.223 0.000 1.001 49 R CB -0.304 29.782 30.300 -0.357 0.000 0.866 49 R HN 0.667 nan 8.270 nan 0.000 0.468 50 H N -1.483 117.592 119.070 0.008 0.000 2.551 50 H HA 0.160 4.713 4.556 -0.005 0.000 0.271 50 H C 0.945 176.278 175.328 0.007 0.000 0.984 50 H CA 0.834 56.886 56.048 0.007 0.000 1.164 50 H CB 1.005 30.770 29.762 0.006 0.000 1.437 50 H HN 0.383 nan 8.280 nan 0.000 0.550 51 G N 1.103 109.953 108.800 0.083 0.000 2.255 51 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.239 51 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.239 51 G C -0.420 174.517 174.900 0.062 0.000 1.083 51 G CA 0.281 45.413 45.100 0.055 0.000 0.826 51 G HN 0.265 nan 8.290 nan 0.000 0.493 52 V N 0.400 120.358 119.914 0.074 0.000 3.049 52 V HA 0.696 4.813 4.120 -0.005 0.000 0.309 52 V C 0.207 176.354 176.094 0.088 0.000 1.148 52 V CA -0.725 61.620 62.300 0.075 0.000 0.990 52 V CB 2.274 34.142 31.823 0.074 0.000 1.039 52 V HN 0.628 nan 8.190 nan 0.000 0.430 53 K N 3.123 123.594 120.400 0.118 0.000 2.205 53 K HA 0.859 5.175 4.320 -0.005 0.000 0.279 53 K C -0.593 176.133 176.600 0.211 0.000 1.027 53 K CA -0.262 56.121 56.287 0.161 0.000 0.932 53 K CB 1.843 34.449 32.500 0.178 0.000 1.032 53 K HN 0.764 nan 8.250 nan 0.000 0.466 54 A N 2.383 125.313 122.820 0.183 0.000 2.475 54 A HA 0.646 4.962 4.320 -0.005 0.000 0.301 54 A C -0.783 176.919 177.584 0.197 0.000 1.059 54 A CA -0.657 51.488 52.037 0.180 0.000 0.710 54 A CB 1.778 20.842 19.000 0.108 0.000 1.288 54 A HN 0.799 nan 8.150 nan 0.000 0.408 55 V N -0.799 119.253 119.914 0.230 0.000 3.160 55 V HA 0.817 4.934 4.120 -0.005 0.000 0.310 55 V C -0.727 175.485 176.094 0.197 0.000 1.181 55 V CA -0.633 61.785 62.300 0.195 0.000 1.047 55 V CB 1.908 33.848 31.823 0.195 0.000 1.068 55 V HN 1.258 nan 8.190 nan 0.000 0.441 56 H N 1.643 120.752 119.070 0.064 0.000 2.894 56 H HA 0.537 5.090 4.556 -0.005 0.000 0.367 56 H C -2.085 173.280 175.328 0.061 0.000 1.144 56 H CA -0.398 55.673 56.048 0.039 0.000 1.180 56 H CB 2.232 32.000 29.762 0.011 0.000 1.758 56 H HN 1.076 nan 8.280 nan 0.000 0.541 57 H N 5.859 124.535 119.070 -0.657 0.000 2.589 57 H HA 0.233 4.786 4.556 -0.006 0.000 0.351 57 H C -2.428 172.456 175.328 -0.740 0.000 1.074 57 H CA -2.050 53.708 56.048 -0.483 0.000 1.203 57 H CB 2.834 32.442 29.762 -0.257 0.000 1.558 57 H HN 0.467 nan 8.280 nan 0.000 0.522 58 P HA 0.099 nan 4.420 nan 0.000 0.255 58 P C 0.010 177.213 177.300 -0.161 0.000 1.427 58 P CA -0.142 62.760 63.100 -0.330 0.000 0.863 58 P CB -0.501 31.159 31.700 -0.066 0.000 1.444 59 A N 1.159 124.024 122.820 0.076 0.000 2.598 59 A HA -0.055 4.261 4.320 -0.005 0.000 0.239 59 A C 0.413 177.999 177.584 0.004 0.000 1.032 59 A CA 0.409 52.531 52.037 0.142 0.000 0.760 59 A CB -0.445 18.653 19.000 0.164 0.000 0.946 59 A HN 0.120 nan 8.150 nan 0.000 0.512 60 D N 2.614 123.097 120.400 0.138 0.000 2.347 60 D HA 0.291 4.928 4.640 -0.005 0.000 0.235 60 D C 0.638 177.023 176.300 0.141 0.000 1.149 60 D CA -0.192 53.947 54.000 0.233 0.000 0.850 60 D CB 0.394 41.399 40.800 0.342 0.000 1.061 60 D HN 0.419 nan 8.370 nan 0.000 0.487 61 L N 2.837 124.128 121.223 0.112 0.000 2.599 61 L HA -0.005 4.332 4.340 -0.005 0.000 0.230 61 L C 1.926 178.859 176.870 0.105 0.000 1.141 61 L CA 0.231 55.127 54.840 0.094 0.000 0.877 61 L CB -0.198 41.908 42.059 0.079 0.000 1.009 61 L HN 0.371 nan 8.230 nan 0.000 0.447 62 S N -2.297 113.471 115.700 0.113 0.000 2.593 62 S HA -0.023 4.444 4.470 -0.005 0.000 0.217 62 S C 0.440 175.085 174.600 0.075 0.000 0.966 62 S CA -0.305 57.954 58.200 0.098 0.000 0.914 62 S CB -0.187 63.072 63.200 0.097 0.000 0.776 62 S HN 0.296 nan 8.310 nan 0.000 0.523 63 D N 0.926 121.365 120.400 0.064 0.000 2.471 63 D HA 0.333 4.970 4.640 -0.005 0.000 0.245 63 D C 1.076 177.368 176.300 -0.014 0.000 1.116 63 D CA -0.658 53.362 54.000 0.033 0.000 0.853 63 D CB 1.775 42.608 40.800 0.055 0.000 1.123 63 D HN -0.052 nan 8.370 nan 0.000 0.540 64 V N 3.946 123.804 119.914 -0.094 0.000 2.332 64 V HA -0.230 3.887 4.120 -0.005 0.000 0.248 64 V C 2.573 178.585 176.094 -0.137 0.000 1.055 64 V CA 2.199 64.353 62.300 -0.243 0.000 1.038 64 V CB -0.901 30.659 31.823 -0.438 0.000 0.651 64 V HN 0.701 nan 8.190 nan 0.000 0.450 65 A N -0.829 121.949 122.820 -0.071 0.000 1.978 65 A HA -0.311 4.005 4.320 -0.005 0.000 0.220 65 A C 2.213 179.797 177.584 0.000 0.000 1.170 65 A CA 2.127 54.146 52.037 -0.029 0.000 0.636 65 A CB -0.464 18.532 19.000 -0.007 0.000 0.810 65 A HN 0.658 nan 8.150 nan 0.000 0.448 66 Q N -0.741 119.073 119.800 0.023 0.000 2.137 66 Q HA -0.018 4.319 4.340 -0.005 0.000 0.198 66 Q C 2.016 178.037 176.000 0.034 0.000 0.960 66 Q CA 1.197 57.042 55.803 0.070 0.000 0.847 66 Q CB -0.261 28.543 28.738 0.110 0.000 0.915 66 Q HN 0.775 nan 8.270 nan 0.000 0.448 67 I N 1.069 121.657 120.570 0.030 0.000 2.208 67 I HA -0.305 3.862 4.170 -0.005 0.000 0.245 67 I C 1.980 178.164 176.117 0.113 0.000 1.097 67 I CA 1.398 62.747 61.300 0.082 0.000 1.363 67 I CB -0.385 37.661 38.000 0.076 0.000 1.051 67 I HN 0.220 nan 8.210 nan 0.000 0.413 68 E N 1.036 121.248 120.200 0.021 0.000 2.118 68 E HA -0.222 4.125 4.350 -0.005 0.000 0.195 68 E C 2.334 178.931 176.600 -0.004 0.000 0.992 68 E CA 1.393 57.804 56.400 0.018 0.000 0.804 68 E CB -0.214 29.471 29.700 -0.026 0.000 0.741 68 E HN 0.569 nan 8.360 nan 0.000 0.458 69 A N 1.002 123.779 122.820 -0.072 0.000 1.970 69 A HA -0.090 4.226 4.320 -0.005 0.000 0.216 69 A C 2.093 179.381 177.584 -0.494 0.000 1.170 69 A CA 0.533 52.471 52.037 -0.164 0.000 0.645 69 A CB -0.332 18.648 19.000 -0.033 0.000 0.816 69 A HN 0.191 nan 8.150 nan 0.000 0.447 70 L N -0.998 119.846 121.223 -0.631 0.000 1.970 70 L HA -0.106 4.231 4.340 -0.005 0.000 0.212 70 L C 2.127 178.742 176.870 -0.425 0.000 1.071 70 L CA 2.125 56.556 54.840 -0.683 0.000 0.751 70 L CB -1.020 40.794 42.059 -0.408 0.000 0.889 70 L HN 0.359 nan 8.230 nan 0.000 0.432 71 F N -0.206 119.633 119.950 -0.184 0.000 2.234 71 F HA -0.108 4.416 4.527 -0.005 0.000 0.299 71 F C 2.450 178.202 175.800 -0.080 0.000 1.087 71 F CA 1.201 59.138 58.000 -0.105 0.000 1.340 71 F CB -1.014 37.935 39.000 -0.086 0.000 1.031 71 F HN 0.223 nan 8.300 nan 0.000 0.500 72 A N 0.199 123.036 122.820 0.028 0.000 1.873 72 A HA -0.143 4.174 4.320 -0.005 0.000 0.215 72 A C 2.260 179.829 177.584 -0.024 0.000 1.186 72 A CA 1.151 53.189 52.037 0.002 0.000 0.616 72 A CB -1.006 17.988 19.000 -0.010 0.000 0.823 72 A HN 0.357 nan 8.150 nan 0.000 0.442 73 L N -0.315 120.861 121.223 -0.077 0.000 2.043 73 L HA -0.236 4.100 4.340 -0.005 0.000 0.212 73 L C 2.672 179.541 176.870 -0.001 0.000 1.075 73 L CA 2.394 57.207 54.840 -0.045 0.000 0.752 73 L CB -1.017 41.016 42.059 -0.043 0.000 0.891 73 L HN 0.435 nan 8.230 nan 0.000 0.432 74 A N -0.570 122.250 122.820 -0.001 0.000 1.930 74 A HA -0.241 4.075 4.320 -0.005 0.000 0.217 74 A C 2.078 179.756 177.584 0.157 0.000 1.175 74 A CA 1.544 53.660 52.037 0.131 0.000 0.627 74 A CB -0.436 18.553 19.000 -0.018 0.000 0.815 74 A HN 0.518 nan 8.150 nan 0.000 0.443 75 E N 0.079 120.330 120.200 0.085 0.000 2.077 75 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 75 E C 2.112 178.735 176.600 0.038 0.000 0.989 75 E CA 1.476 57.920 56.400 0.073 0.000 0.800 75 E CB -0.177 29.558 29.700 0.058 0.000 0.746 75 E HN 0.539 nan 8.360 nan 0.000 0.452 76 R N -0.574 119.929 120.500 0.004 0.000 2.119 76 R HA -0.001 4.336 4.340 -0.005 0.000 0.222 76 R C 2.006 178.247 176.300 -0.098 0.000 1.088 76 R CA 1.329 57.408 56.100 -0.034 0.000 0.984 76 R CB -0.013 30.266 30.300 -0.036 0.000 0.884 76 R HN 0.083 nan 8.270 nan 0.000 0.447 77 E N -0.851 119.251 120.200 -0.163 0.000 2.102 77 E HA -0.000 4.347 4.350 -0.005 0.000 0.190 77 E C 0.408 176.598 176.600 -0.684 0.000 0.971 77 E CA 1.067 57.185 56.400 -0.469 0.000 0.821 77 E CB 0.292 29.625 29.700 -0.612 0.000 0.777 77 E HN 0.276 nan 8.360 nan 0.000 0.460 78 F N -2.047 117.895 119.950 -0.013 0.000 2.798 78 F HA 0.426 4.949 4.527 -0.006 0.000 0.328 78 F C 1.216 177.014 175.800 -0.003 0.000 1.098 78 F CA -0.014 57.980 58.000 -0.009 0.000 1.172 78 F CB 1.317 40.310 39.000 -0.012 0.000 1.072 78 F HN 0.108 nan 8.300 nan 0.000 0.555 79 G N 0.656 109.542 108.800 0.143 0.000 2.137 79 G HA2 0.181 4.138 3.960 -0.005 0.000 0.237 79 G HA3 0.181 4.138 3.960 -0.005 0.000 0.237 79 G C 0.529 175.496 174.900 0.111 0.000 1.002 79 G CA 0.093 45.252 45.100 0.099 0.000 0.702 79 G HN 1.275 nan 8.290 nan 0.000 0.515 80 G N -2.804 106.083 108.800 0.146 0.000 2.555 80 G HA2 0.318 4.275 3.960 -0.005 0.000 0.686 80 G HA3 0.318 4.275 3.960 -0.005 0.000 0.686 80 G C -0.460 174.501 174.900 0.102 0.000 1.275 80 G CA -0.081 45.094 45.100 0.125 0.000 0.871 80 G HN 1.474 nan 8.290 nan 0.000 0.603 81 V N 1.524 121.498 119.914 0.099 0.000 2.406 81 V HA 0.349 4.465 4.120 -0.005 0.000 0.272 81 V C 0.564 176.709 176.094 0.085 0.000 1.043 81 V CA 0.170 62.506 62.300 0.059 0.000 0.915 81 V CB 1.535 33.414 31.823 0.093 0.000 0.988 81 V HN 0.759 nan 8.190 nan 0.000 0.466 82 D N 3.764 124.215 120.400 0.086 0.000 2.277 82 D HA 0.195 4.832 4.640 -0.005 0.000 0.209 82 D C 0.361 176.786 176.300 0.208 0.000 0.970 82 D CA 1.032 55.151 54.000 0.198 0.000 0.874 82 D CB 0.927 41.879 40.800 0.253 0.000 0.982 82 D HN 0.426 nan 8.370 nan 0.000 0.504 83 I N 1.659 122.300 120.570 0.119 0.000 2.439 83 I HA 0.171 4.337 4.170 -0.005 0.000 0.285 83 I C -1.129 174.997 176.117 0.015 0.000 1.021 83 I CA -0.840 60.499 61.300 0.065 0.000 1.091 83 I CB 2.499 40.553 38.000 0.090 0.000 1.242 83 I HN -0.226 nan 8.210 nan 0.000 0.439 84 L N 8.649 129.875 121.223 0.005 0.000 2.280 84 L HA 0.545 4.882 4.340 -0.005 0.000 0.287 84 L C -0.712 176.155 176.870 -0.005 0.000 1.023 84 L CA -0.367 54.486 54.840 0.022 0.000 0.819 84 L CB 1.484 43.587 42.059 0.072 0.000 1.212 84 L HN 0.313 nan 8.230 nan 0.000 0.420 85 V N 5.673 125.583 119.914 -0.007 0.000 2.318 85 V HA 0.386 4.502 4.120 -0.005 0.000 0.271 85 V C -0.035 176.059 176.094 -0.000 0.000 1.030 85 V CA -0.683 61.610 62.300 -0.012 0.000 0.844 85 V CB 0.650 32.465 31.823 -0.013 0.000 1.015 85 V HN 0.702 nan 8.190 nan 0.000 0.460 86 N N 4.307 123.006 118.700 -0.001 0.000 2.415 86 N HA 0.144 4.880 4.740 -0.005 0.000 0.246 86 N C 0.612 176.123 175.510 0.001 0.000 1.078 86 N CA 0.064 53.119 53.050 0.009 0.000 0.942 86 N CB 1.361 39.852 38.487 0.006 0.000 1.140 86 N HN 0.778 nan 8.380 nan 0.000 0.501 87 N N 1.586 120.292 118.700 0.009 0.000 2.474 87 N HA 0.065 4.802 4.740 -0.005 0.000 0.224 87 N C 0.050 175.577 175.510 0.028 0.000 1.092 87 N CA -0.192 52.866 53.050 0.014 0.000 0.844 87 N CB 0.263 38.758 38.487 0.013 0.000 1.381 87 N HN 0.429 nan 8.380 nan 0.000 0.458 88 A N 0.009 122.846 122.820 0.028 0.000 2.587 88 A HA 0.483 4.800 4.320 -0.005 0.000 0.235 88 A C 0.590 178.214 177.584 0.067 0.000 1.044 88 A CA 0.852 52.915 52.037 0.043 0.000 0.754 88 A CB -0.575 18.443 19.000 0.030 0.000 0.968 88 A HN 0.480 nan 8.150 nan 0.000 0.509 89 G N 0.284 109.142 108.800 0.098 0.000 2.677 89 G HA2 0.639 4.596 3.960 -0.005 0.000 0.291 89 G HA3 0.639 4.596 3.960 -0.005 0.000 0.291 89 G C -0.867 174.129 174.900 0.160 0.000 1.435 89 G CA -0.158 45.028 45.100 0.143 0.000 0.826 89 G HN 1.473 nan 8.290 nan 0.000 0.491 90 I N -2.235 118.450 120.570 0.192 0.000 3.074 90 I HA 0.902 5.069 4.170 -0.005 0.000 0.310 90 I C -0.984 175.244 176.117 0.185 0.000 1.153 90 I CA -1.308 60.089 61.300 0.161 0.000 0.993 90 I CB 2.555 40.641 38.000 0.143 0.000 1.237 90 I HN 0.552 nan 8.210 nan 0.000 0.443 91 Q N 2.188 122.047 119.800 0.099 0.000 2.421 91 Q HA 0.548 4.884 4.340 -0.005 0.000 0.280 91 Q C -1.761 174.310 176.000 0.119 0.000 1.085 91 Q CA -0.513 55.306 55.803 0.027 0.000 0.807 91 Q CB 1.795 30.408 28.738 -0.210 0.000 1.405 91 Q HN 0.788 nan 8.270 nan 0.000 0.419 92 H N 2.013 121.118 119.070 0.058 0.000 3.042 92 H HA 0.486 5.039 4.556 -0.005 0.000 0.345 92 H C -1.664 173.673 175.328 0.015 0.000 1.052 92 H CA -0.404 55.629 56.048 -0.026 0.000 1.311 92 H CB 1.440 31.105 29.762 -0.163 0.000 1.810 92 H HN 0.489 nan 8.280 nan 0.000 0.505 93 V N 3.999 123.662 119.914 -0.418 0.000 2.328 93 V HA 0.715 4.832 4.120 -0.005 0.000 0.278 93 V C -0.034 175.955 176.094 -0.175 0.000 1.021 93 V CA -0.149 62.064 62.300 -0.145 0.000 0.838 93 V CB 0.579 32.342 31.823 -0.101 0.000 0.999 93 V HN 0.841 nan 8.190 nan 0.000 0.447 94 A N 6.364 129.246 122.820 0.103 0.000 2.605 94 A HA 0.849 5.166 4.320 -0.005 0.000 0.294 94 A C -3.226 174.547 177.584 0.315 0.000 1.062 94 A CA -1.425 50.690 52.037 0.131 0.000 0.682 94 A CB 1.674 20.693 19.000 0.032 0.000 1.278 94 A HN 0.561 nan 8.150 nan 0.000 0.410 95 P HA 0.057 nan 4.420 nan 0.000 0.266 95 P C 1.219 178.668 177.300 0.249 0.000 1.193 95 P CA 0.102 63.311 63.100 0.183 0.000 0.770 95 P CB 0.685 32.453 31.700 0.115 0.000 0.836 96 V N 3.095 123.110 119.914 0.168 0.000 2.380 96 V HA -0.238 3.879 4.120 -0.005 0.000 0.251 96 V C 1.872 178.042 176.094 0.128 0.000 1.063 96 V CA 2.454 64.825 62.300 0.119 0.000 1.055 96 V CB -0.863 30.957 31.823 -0.005 0.000 0.657 96 V HN 0.716 nan 8.190 nan 0.000 0.455 97 E N -0.663 119.592 120.200 0.093 0.000 2.481 97 E HA -0.147 4.200 4.350 -0.005 0.000 0.195 97 E C 1.392 178.044 176.600 0.088 0.000 1.047 97 E CA 0.661 57.099 56.400 0.064 0.000 0.867 97 E CB -0.083 29.634 29.700 0.030 0.000 0.858 97 E HN 0.804 nan 8.360 nan 0.000 0.513 98 Q N 0.064 119.943 119.800 0.131 0.000 2.179 98 Q HA 0.222 4.559 4.340 -0.005 0.000 0.213 98 Q C -0.613 175.479 176.000 0.153 0.000 0.833 98 Q CA -0.472 55.399 55.803 0.114 0.000 0.990 98 Q CB 0.228 29.017 28.738 0.086 0.000 1.132 98 Q HN 0.103 nan 8.270 nan 0.000 0.493 99 F N 3.429 123.421 119.950 0.070 0.000 2.504 99 F HA 0.191 4.714 4.527 -0.006 0.000 0.369 99 F C -1.911 173.919 175.800 0.049 0.000 1.082 99 F CA -2.286 55.775 58.000 0.102 0.000 1.216 99 F CB 0.723 39.803 39.000 0.134 0.000 1.108 99 F HN -0.050 nan 8.300 nan 0.000 0.554 100 P HA -0.056 nan 4.420 nan 0.000 0.264 100 P C 0.419 177.795 177.300 0.126 0.000 1.193 100 P CA -0.070 62.980 63.100 -0.082 0.000 0.763 100 P CB 0.597 32.094 31.700 -0.339 0.000 0.810 101 L N 3.345 124.638 121.223 0.118 0.000 2.093 101 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 101 L C 2.185 179.177 176.870 0.204 0.000 1.085 101 L CA 1.771 56.713 54.840 0.170 0.000 0.755 101 L CB -1.272 40.839 42.059 0.087 0.000 0.904 101 L HN 0.537 nan 8.230 nan 0.000 0.435 102 E N -1.907 118.361 120.200 0.113 0.000 2.158 102 E HA -0.115 4.232 4.350 -0.005 0.000 0.191 102 E C 1.962 178.626 176.600 0.106 0.000 0.982 102 E CA 1.177 57.634 56.400 0.096 0.000 0.823 102 E CB -0.260 29.464 29.700 0.041 0.000 0.766 102 E HN 0.303 nan 8.360 nan 0.000 0.468 103 S N 1.136 116.879 115.700 0.071 0.000 2.356 103 S HA -0.165 4.302 4.470 -0.005 0.000 0.223 103 S C 1.319 176.128 174.600 0.349 0.000 1.032 103 S CA 1.108 59.356 58.200 0.081 0.000 1.005 103 S CB -0.717 62.311 63.200 -0.288 0.000 0.867 103 S HN 0.524 nan 8.310 nan 0.000 0.449 104 W N 2.968 124.493 121.300 0.374 0.000 2.301 104 W HA -0.247 4.413 4.660 -0.001 0.000 0.325 104 W C 1.330 177.919 176.519 0.117 0.000 1.250 104 W CA 2.136 59.618 57.345 0.229 0.000 1.261 104 W CB -0.704 28.822 29.460 0.111 0.000 1.157 104 W HN 0.278 nan 8.180 nan 0.000 0.473 105 D N 0.290 120.830 120.400 0.232 0.000 2.144 105 D HA -0.187 4.449 4.640 -0.005 0.000 0.199 105 D C 1.906 178.213 176.300 0.011 0.000 0.984 105 D CA 2.016 56.079 54.000 0.105 0.000 0.834 105 D CB -0.418 40.489 40.800 0.177 0.000 0.955 105 D HN 0.101 nan 8.370 nan 0.000 0.465 106 K N 1.003 121.432 120.400 0.048 0.000 2.025 106 K HA -0.024 4.293 4.320 -0.005 0.000 0.207 106 K C 2.039 178.649 176.600 0.017 0.000 1.049 106 K CA 0.797 57.110 56.287 0.043 0.000 0.933 106 K CB -0.603 31.933 32.500 0.060 0.000 0.714 106 K HN 0.089 nan 8.250 nan 0.000 0.438 107 I N 0.679 121.253 120.570 0.006 0.000 2.226 107 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 107 I C 1.922 177.947 176.117 -0.152 0.000 1.100 107 I CA 0.775 62.062 61.300 -0.020 0.000 1.374 107 I CB -0.231 37.801 38.000 0.054 0.000 1.057 107 I HN 0.153 nan 8.210 nan 0.000 0.413 108 I N 0.868 121.246 120.570 -0.321 0.000 2.179 108 I HA -0.274 3.893 4.170 -0.005 0.000 0.242 108 I C 2.842 178.873 176.117 -0.143 0.000 1.088 108 I CA 1.746 62.839 61.300 -0.344 0.000 1.357 108 I CB -1.657 36.054 38.000 -0.482 0.000 1.051 108 I HN 0.195 nan 8.210 nan 0.000 0.409 109 A N 0.803 123.583 122.820 -0.067 0.000 1.883 109 A HA -0.201 4.115 4.320 -0.005 0.000 0.217 109 A C 2.358 179.968 177.584 0.043 0.000 1.186 109 A CA 1.557 53.606 52.037 0.019 0.000 0.624 109 A CB -0.833 18.197 19.000 0.050 0.000 0.822 109 A HN 0.399 nan 8.150 nan 0.000 0.444 110 L N -0.346 120.897 121.223 0.033 0.000 2.127 110 L HA -0.014 4.323 4.340 -0.005 0.000 0.203 110 L C 1.522 178.409 176.870 0.029 0.000 1.080 110 L CA 1.705 56.579 54.840 0.056 0.000 0.768 110 L CB -1.041 41.067 42.059 0.082 0.000 0.924 110 L HN 0.440 nan 8.230 nan 0.000 0.444 111 N N -0.488 118.204 118.700 -0.014 0.000 2.416 111 N HA -0.090 4.647 4.740 -0.005 0.000 0.177 111 N C 1.507 176.968 175.510 -0.082 0.000 1.036 111 N CA 0.807 53.823 53.050 -0.057 0.000 0.901 111 N CB 0.910 39.328 38.487 -0.115 0.000 0.976 111 N HN 0.274 nan 8.380 nan 0.000 0.444 112 L N -0.297 120.880 121.223 -0.075 0.000 2.738 112 L HA 0.268 4.605 4.340 -0.005 0.000 0.175 112 L C 1.989 178.842 176.870 -0.030 0.000 1.125 112 L CA 0.957 55.750 54.840 -0.077 0.000 0.857 112 L CB -0.655 41.329 42.059 -0.124 0.000 1.300 112 L HN -0.232 nan 8.230 nan 0.000 0.499 113 S N 0.708 116.399 115.700 -0.015 0.000 2.370 113 S HA -0.166 4.300 4.470 -0.005 0.000 0.226 113 S C 2.042 176.710 174.600 0.114 0.000 1.033 113 S CA 1.361 59.580 58.200 0.031 0.000 1.011 113 S CB -0.714 62.535 63.200 0.082 0.000 0.852 113 S HN 0.623 nan 8.310 nan 0.000 0.457 114 A N 1.002 123.913 122.820 0.151 0.000 1.986 114 A HA -0.096 4.221 4.320 -0.005 0.000 0.220 114 A C 2.294 179.935 177.584 0.095 0.000 1.171 114 A CA 1.661 53.801 52.037 0.172 0.000 0.640 114 A CB -0.819 18.256 19.000 0.125 0.000 0.811 114 A HN 0.376 nan 8.150 nan 0.000 0.451 115 V N -1.324 118.618 119.914 0.046 0.000 2.323 115 V HA -0.191 3.926 4.120 -0.005 0.000 0.244 115 V C 2.238 178.326 176.094 -0.011 0.000 1.041 115 V CA 1.874 64.182 62.300 0.013 0.000 1.025 115 V CB -1.019 30.802 31.823 -0.004 0.000 0.656 115 V HN 0.669 nan 8.190 nan 0.000 0.451 116 F N 0.955 120.804 119.950 -0.168 0.000 2.095 116 F HA -0.232 4.293 4.527 -0.004 0.000 0.298 116 F C 2.565 178.203 175.800 -0.269 0.000 1.104 116 F CA 2.076 59.936 58.000 -0.235 0.000 1.232 116 F CB -0.579 38.238 39.000 -0.305 0.000 0.987 116 F HN 0.239 nan 8.300 nan 0.000 0.475 117 H N 0.156 119.082 119.070 -0.241 0.000 2.267 117 H HA -0.092 4.461 4.556 -0.006 0.000 0.297 117 H C 2.596 177.645 175.328 -0.464 0.000 1.080 117 H CA 1.369 57.182 56.048 -0.392 0.000 1.278 117 H CB -1.333 28.349 29.762 -0.133 0.000 1.365 117 H HN 0.448 nan 8.280 nan 0.000 0.489 118 G N 0.200 108.889 108.800 -0.185 0.000 2.574 118 G HA2 -0.337 3.619 3.960 -0.005 0.000 0.220 118 G HA3 -0.337 3.619 3.960 -0.005 0.000 0.220 118 G C 1.860 176.500 174.900 -0.433 0.000 1.173 118 G CA 2.062 46.992 45.100 -0.284 0.000 0.772 118 G HN 0.402 nan 8.290 nan 0.000 0.585 119 T N 0.937 115.311 114.554 -0.300 0.000 2.737 119 T HA -0.106 4.241 4.350 -0.005 0.000 0.265 119 T C 2.390 176.885 174.700 -0.342 0.000 1.038 119 T CA 1.523 63.465 62.100 -0.262 0.000 1.144 119 T CB -0.218 68.540 68.868 -0.184 0.000 0.866 119 T HN 0.620 nan 8.240 nan 0.000 0.434 120 R N 1.317 121.526 120.500 -0.485 0.000 2.117 120 R HA -0.056 4.280 4.340 -0.005 0.000 0.243 120 R C 2.163 178.228 176.300 -0.393 0.000 1.143 120 R CA 1.579 57.400 56.100 -0.465 0.000 0.968 120 R CB -0.815 29.076 30.300 -0.682 0.000 0.863 120 R HN 0.343 nan 8.270 nan 0.000 0.444 121 L N 0.253 121.151 121.223 -0.540 0.000 2.240 121 L HA 0.099 4.436 4.340 -0.005 0.000 0.211 121 L C 2.667 179.281 176.870 -0.426 0.000 1.106 121 L CA 0.902 55.401 54.840 -0.568 0.000 0.793 121 L CB -0.200 41.282 42.059 -0.961 0.000 0.927 121 L HN 0.386 nan 8.230 nan 0.000 0.446 122 A N -0.644 121.941 122.820 -0.392 0.000 2.044 122 A HA -0.023 4.294 4.320 -0.005 0.000 0.213 122 A C 2.054 179.594 177.584 -0.074 0.000 1.169 122 A CA 0.398 52.382 52.037 -0.089 0.000 0.724 122 A CB -0.211 18.814 19.000 0.041 0.000 0.840 122 A HN 0.255 nan 8.150 nan 0.000 0.463 123 L N 0.569 121.715 121.223 -0.128 0.000 2.072 123 L HA 0.047 4.384 4.340 -0.005 0.000 0.205 123 L C -0.910 175.920 176.870 -0.067 0.000 1.079 123 L CA 1.860 56.642 54.840 -0.097 0.000 0.752 123 L CB -1.107 40.881 42.059 -0.118 0.000 0.906 123 L HN 0.108 nan 8.230 nan 0.000 0.436 124 P HA -0.172 nan 4.420 nan 0.000 0.215 124 P C 1.608 178.899 177.300 -0.015 0.000 1.163 124 P CA 2.086 65.162 63.100 -0.041 0.000 0.894 124 P CB -0.439 31.235 31.700 -0.044 0.000 0.791 125 G N -1.437 107.363 108.800 -0.001 0.000 2.408 125 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.217 125 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.217 125 G C 1.502 176.425 174.900 0.038 0.000 1.150 125 G CA 0.745 45.861 45.100 0.027 0.000 0.776 125 G HN 0.198 nan 8.290 nan 0.000 0.542 126 M N -0.109 119.506 119.600 0.025 0.000 2.080 126 M HA -0.056 4.420 4.480 -0.005 0.000 0.260 126 M C 2.812 179.124 176.300 0.020 0.000 1.068 126 M CA 1.439 56.756 55.300 0.027 0.000 1.109 126 M CB -0.241 32.342 32.600 -0.028 0.000 1.342 126 M HN 0.128 nan 8.290 nan 0.000 0.405 127 R N -0.040 120.456 120.500 -0.007 0.000 2.070 127 R HA -0.090 4.247 4.340 -0.005 0.000 0.233 127 R C 2.380 178.687 176.300 0.013 0.000 1.137 127 R CA 1.522 57.617 56.100 -0.008 0.000 0.945 127 R CB -0.685 29.601 30.300 -0.023 0.000 0.845 127 R HN 0.394 nan 8.270 nan 0.000 0.430 128 A N 1.348 124.177 122.820 0.015 0.000 1.903 128 A HA -0.213 4.104 4.320 -0.005 0.000 0.219 128 A C 1.976 179.582 177.584 0.036 0.000 1.191 128 A CA 1.571 53.620 52.037 0.021 0.000 0.638 128 A CB -0.419 18.592 19.000 0.018 0.000 0.823 128 A HN 0.250 nan 8.150 nan 0.000 0.451 129 R N -0.652 119.881 120.500 0.056 0.000 2.310 129 R HA 0.057 4.394 4.340 -0.005 0.000 0.202 129 R C -0.264 176.100 176.300 0.106 0.000 0.933 129 R CA 0.357 56.502 56.100 0.075 0.000 1.054 129 R CB -0.042 30.313 30.300 0.091 0.000 0.985 129 R HN 0.606 nan 8.270 nan 0.000 0.489 130 N N -0.801 117.956 118.700 0.095 0.000 2.754 130 N HA -0.234 4.503 4.740 -0.005 0.000 0.248 130 N C -1.110 174.529 175.510 0.215 0.000 1.093 130 N CA 1.500 54.615 53.050 0.108 0.000 0.699 130 N CB -1.224 37.313 38.487 0.083 0.000 1.016 130 N HN 0.402 nan 8.380 nan 0.000 0.552 131 W N -0.765 120.519 121.300 -0.027 0.000 3.736 131 W HA 0.522 5.179 4.660 -0.005 0.000 0.276 131 W C -1.229 175.268 176.519 -0.036 0.000 1.268 131 W CA 0.007 57.332 57.345 -0.034 0.000 1.216 131 W CB 0.660 30.099 29.460 -0.034 0.000 1.284 131 W HN 0.255 nan 8.180 nan 0.000 0.562 132 G N 3.892 112.278 108.800 -0.691 0.000 2.702 132 G HA2 0.666 4.623 3.960 -0.005 0.000 0.296 132 G HA3 0.666 4.623 3.960 -0.005 0.000 0.296 132 G C -2.164 172.200 174.900 -0.893 0.000 1.463 132 G CA -1.151 43.595 45.100 -0.591 0.000 0.890 132 G HN 0.297 nan 8.290 nan 0.000 0.534 133 R N 1.052 121.190 120.500 -0.604 0.000 2.514 133 R HA 0.445 4.781 4.340 -0.005 0.000 0.296 133 R C -1.016 175.152 176.300 -0.219 0.000 1.012 133 R CA -0.693 55.145 56.100 -0.436 0.000 0.897 133 R CB 1.999 32.065 30.300 -0.389 0.000 1.184 133 R HN 0.517 nan 8.270 nan 0.000 0.440 134 I N 4.509 124.963 120.570 -0.194 0.000 2.355 134 I HA 0.441 4.608 4.170 -0.005 0.000 0.288 134 I C -0.064 175.977 176.117 -0.126 0.000 0.999 134 I CA -0.624 60.598 61.300 -0.129 0.000 1.163 134 I CB 1.346 39.277 38.000 -0.114 0.000 1.316 134 I HN 0.389 nan 8.210 nan 0.000 0.454 135 I N 6.072 126.587 120.570 -0.092 0.000 2.420 135 I HA 0.265 4.432 4.170 -0.005 0.000 0.282 135 I C -0.456 175.624 176.117 -0.062 0.000 1.019 135 I CA -0.200 61.048 61.300 -0.088 0.000 1.130 135 I CB 0.997 38.953 38.000 -0.074 0.000 1.262 135 I HN 0.528 nan 8.210 nan 0.000 0.454 136 N N 6.961 125.618 118.700 -0.072 0.000 2.422 136 N HA 0.348 5.085 4.740 -0.005 0.000 0.264 136 N C -0.686 174.793 175.510 -0.053 0.000 1.063 136 N CA -0.679 52.337 53.050 -0.058 0.000 0.959 136 N CB 1.213 39.659 38.487 -0.068 0.000 1.087 136 N HN 0.354 nan 8.380 nan 0.000 0.483 137 I N 2.753 123.303 120.570 -0.035 0.000 2.294 137 I HA 0.154 4.320 4.170 -0.005 0.000 0.295 137 I C 0.985 177.075 176.117 -0.044 0.000 1.098 137 I CA 0.047 61.332 61.300 -0.026 0.000 1.277 137 I CB -0.349 37.651 38.000 0.000 0.000 1.434 137 I HN 0.611 nan 8.210 nan 0.000 0.498 138 A N 5.212 127.990 122.820 -0.069 0.000 3.669 138 A HA 0.757 5.074 4.320 -0.005 0.000 0.190 138 A C 0.525 178.042 177.584 -0.112 0.000 1.964 138 A CA 0.192 52.161 52.037 -0.114 0.000 1.580 138 A CB 0.525 19.446 19.000 -0.132 0.000 1.200 138 A HN 0.613 nan 8.150 nan 0.000 0.359 139 S N -3.568 112.044 115.700 -0.146 0.000 2.686 139 S HA 0.253 4.719 4.470 -0.005 0.000 0.273 139 S C 0.566 174.994 174.600 -0.286 0.000 1.060 139 S CA 0.221 58.320 58.200 -0.169 0.000 0.845 139 S CB 0.423 63.590 63.200 -0.054 0.000 1.086 139 S HN 1.826 nan 8.310 nan 0.000 0.461 140 V N 1.047 120.653 119.914 -0.514 0.000 2.660 140 V HA -0.065 4.052 4.120 -0.005 0.000 0.257 140 V C 1.755 177.518 176.094 -0.552 0.000 1.088 140 V CA 2.079 63.947 62.300 -0.720 0.000 1.106 140 V CB -1.235 29.681 31.823 -1.512 0.000 0.686 140 V HN 0.881 nan 8.190 nan 0.000 0.481 141 H N 0.998 119.906 119.070 -0.270 0.000 2.547 141 H HA 0.272 4.825 4.556 -0.005 0.000 0.266 141 H C 2.161 177.459 175.328 -0.049 0.000 0.988 141 H CA 0.765 56.780 56.048 -0.055 0.000 1.147 141 H CB 0.068 29.889 29.762 0.098 0.000 1.365 141 H HN 0.614 nan 8.280 nan 0.000 0.589 142 G N -0.570 108.124 108.800 -0.177 0.000 2.985 142 G HA2 0.097 4.054 3.960 -0.005 0.000 0.209 142 G HA3 0.097 4.054 3.960 -0.005 0.000 0.209 142 G C 1.380 175.736 174.900 -0.907 0.000 1.165 142 G CA -0.034 44.807 45.100 -0.432 0.000 0.776 142 G HN 0.285 nan 8.290 nan 0.000 0.541 143 L N -0.590 120.322 121.223 -0.519 0.000 2.694 143 L HA 0.305 4.641 4.340 -0.005 0.000 0.228 143 L C 0.579 177.466 176.870 0.030 0.000 1.048 143 L CA 0.087 54.748 54.840 -0.298 0.000 0.887 143 L CB 0.889 42.848 42.059 -0.167 0.000 1.265 143 L HN 0.110 nan 8.230 nan 0.000 0.492 144 V N -3.516 116.496 119.914 0.164 0.000 3.158 144 V HA 0.927 5.044 4.120 -0.005 0.000 0.311 144 V C -0.091 176.251 176.094 0.414 0.000 1.181 144 V CA -0.506 61.969 62.300 0.292 0.000 1.054 144 V CB 1.151 33.131 31.823 0.262 0.000 1.085 144 V HN -0.003 nan 8.190 nan 0.000 0.446 145 G N -0.143 108.849 108.800 0.320 0.000 2.521 145 G HA2 0.692 4.648 3.960 -0.005 0.000 0.323 145 G HA3 0.692 4.648 3.960 -0.005 0.000 0.323 145 G C -0.754 174.355 174.900 0.349 0.000 1.211 145 G CA -0.593 44.674 45.100 0.278 0.000 0.979 145 G HN 1.027 nan 8.290 nan 0.000 0.490 146 S N -1.222 114.609 115.700 0.219 0.000 2.541 146 S HA 0.600 5.067 4.470 -0.005 0.000 0.271 146 S C 0.047 174.709 174.600 0.102 0.000 1.133 146 S CA -0.604 57.725 58.200 0.214 0.000 0.876 146 S CB 1.681 65.042 63.200 0.269 0.000 1.105 146 S HN 1.072 nan 8.310 nan 0.000 0.470 147 T N -0.237 114.380 114.554 0.105 0.000 2.940 147 T HA 0.481 4.828 4.350 -0.005 0.000 0.309 147 T C 1.352 176.103 174.700 0.085 0.000 1.056 147 T CA 0.470 62.620 62.100 0.084 0.000 1.137 147 T CB 0.450 69.365 68.868 0.078 0.000 0.976 147 T HN 1.615 nan 8.240 nan 0.000 0.547 148 G N 2.346 111.209 108.800 0.105 0.000 2.179 148 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.260 148 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.260 148 G C 0.330 175.356 174.900 0.210 0.000 0.977 148 G CA 0.314 45.507 45.100 0.154 0.000 0.641 148 G HN 0.806 nan 8.290 nan 0.000 0.533 149 K N 0.377 120.849 120.400 0.121 0.000 2.981 149 K HA 0.632 4.948 4.320 -0.005 0.000 0.213 149 K C 2.008 178.650 176.600 0.070 0.000 1.154 149 K CA 0.256 56.609 56.287 0.110 0.000 1.111 149 K CB 0.569 33.023 32.500 -0.078 0.000 0.975 149 K HN 0.346 nan 8.250 nan 0.000 0.462 150 A N 1.340 124.160 122.820 0.001 0.000 1.873 150 A HA -0.244 4.073 4.320 -0.005 0.000 0.218 150 A C 2.313 179.862 177.584 -0.057 0.000 1.193 150 A CA 2.379 54.367 52.037 -0.082 0.000 0.629 150 A CB -0.486 18.396 19.000 -0.195 0.000 0.826 150 A HN 0.447 nan 8.150 nan 0.000 0.447 151 A N -2.124 120.535 122.820 -0.268 0.000 1.898 151 A HA -0.062 4.254 4.320 -0.005 0.000 0.216 151 A C 2.187 179.665 177.584 -0.177 0.000 1.181 151 A CA 1.599 53.427 52.037 -0.348 0.000 0.620 151 A CB -0.822 17.999 19.000 -0.297 0.000 0.819 151 A HN 0.705 nan 8.150 nan 0.000 0.442 152 Y N 0.321 120.566 120.300 -0.092 0.000 2.145 152 Y HA -0.183 4.363 4.550 -0.006 0.000 0.286 152 Y C 2.420 178.288 175.900 -0.054 0.000 1.145 152 Y CA 2.036 60.098 58.100 -0.064 0.000 1.148 152 Y CB -0.131 38.317 38.460 -0.020 0.000 0.981 152 Y HN 0.081 nan 8.280 nan 0.000 0.507 153 V N 0.120 120.063 119.914 0.048 0.000 2.358 153 V HA -0.324 3.792 4.120 -0.005 0.000 0.246 153 V C 2.578 178.675 176.094 0.005 0.000 1.047 153 V CA 1.645 63.981 62.300 0.059 0.000 1.035 153 V CB -1.398 30.448 31.823 0.038 0.000 0.658 153 V HN 0.573 nan 8.190 nan 0.000 0.452 154 A N 0.101 122.873 122.820 -0.081 0.000 1.865 154 A HA -0.162 4.154 4.320 -0.005 0.000 0.217 154 A C 2.448 179.959 177.584 -0.122 0.000 1.191 154 A CA 2.273 54.255 52.037 -0.092 0.000 0.623 154 A CB -0.914 18.065 19.000 -0.034 0.000 0.826 154 A HN 0.567 nan 8.150 nan 0.000 0.444 155 A N -0.541 122.138 122.820 -0.235 0.000 1.877 155 A HA -0.157 4.160 4.320 -0.005 0.000 0.216 155 A C 2.091 179.559 177.584 -0.193 0.000 1.186 155 A CA 1.918 53.811 52.037 -0.239 0.000 0.620 155 A CB -0.374 18.454 19.000 -0.288 0.000 0.822 155 A HN 0.348 nan 8.150 nan 0.000 0.443 156 K N -0.602 119.649 120.400 -0.247 0.000 2.097 156 K HA -0.131 4.186 4.320 -0.005 0.000 0.205 156 K C 1.798 178.325 176.600 -0.121 0.000 1.050 156 K CA 1.748 57.893 56.287 -0.238 0.000 0.938 156 K CB -0.742 31.538 32.500 -0.367 0.000 0.718 156 K HN 0.703 nan 8.250 nan 0.000 0.442 157 H N -0.084 118.906 119.070 -0.133 0.000 2.319 157 H HA -0.093 4.460 4.556 -0.005 0.000 0.299 157 H C 2.116 177.394 175.328 -0.083 0.000 1.092 157 H CA 1.975 57.972 56.048 -0.084 0.000 1.302 157 H CB -0.609 29.123 29.762 -0.051 0.000 1.373 157 H HN 0.388 nan 8.280 nan 0.000 0.497 158 G N -0.146 108.668 108.800 0.023 0.000 2.440 158 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.218 158 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.218 158 G C 1.860 176.726 174.900 -0.057 0.000 1.154 158 G CA 1.319 46.400 45.100 -0.031 0.000 0.767 158 G HN 0.313 nan 8.290 nan 0.000 0.552 159 V N 0.493 120.360 119.914 -0.079 0.000 2.295 159 V HA -0.182 3.934 4.120 -0.005 0.000 0.246 159 V C 3.041 179.083 176.094 -0.085 0.000 1.049 159 V CA 1.551 63.800 62.300 -0.085 0.000 1.024 159 V CB -0.514 31.245 31.823 -0.106 0.000 0.648 159 V HN 0.254 nan 8.190 nan 0.000 0.447 160 V N 0.922 120.773 119.914 -0.105 0.000 2.392 160 V HA -0.230 3.886 4.120 -0.005 0.000 0.249 160 V C 2.515 178.564 176.094 -0.076 0.000 1.059 160 V CA 2.323 64.558 62.300 -0.108 0.000 1.051 160 V CB -1.312 30.414 31.823 -0.163 0.000 0.658 160 V HN 0.630 nan 8.190 nan 0.000 0.455 161 G N -0.689 108.076 108.800 -0.058 0.000 2.396 161 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.214 161 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.214 161 G C 1.514 176.389 174.900 -0.042 0.000 1.166 161 G CA 0.716 45.792 45.100 -0.040 0.000 0.793 161 G HN 0.412 nan 8.290 nan 0.000 0.533 162 L N 1.583 122.779 121.223 -0.045 0.000 2.043 162 L HA -0.082 4.255 4.340 -0.005 0.000 0.212 162 L C 2.824 179.669 176.870 -0.042 0.000 1.075 162 L CA 2.593 57.412 54.840 -0.036 0.000 0.752 162 L CB -1.148 40.896 42.059 -0.026 0.000 0.891 162 L HN 0.207 nan 8.230 nan 0.000 0.432 163 T N -0.257 114.263 114.554 -0.057 0.000 2.685 163 T HA -0.265 4.082 4.350 -0.005 0.000 0.268 163 T C 1.863 176.522 174.700 -0.069 0.000 1.034 163 T CA 2.073 64.129 62.100 -0.072 0.000 1.149 163 T CB -0.220 68.595 68.868 -0.089 0.000 0.860 163 T HN 0.427 nan 8.240 nan 0.000 0.449 164 K N 0.373 120.740 120.400 -0.056 0.000 2.001 164 K HA -0.009 4.307 4.320 -0.005 0.000 0.208 164 K C 2.422 178.996 176.600 -0.043 0.000 1.048 164 K CA 0.968 57.226 56.287 -0.048 0.000 0.932 164 K CB -0.537 31.942 32.500 -0.036 0.000 0.715 164 K HN 0.137 nan 8.250 nan 0.000 0.437 165 V N 1.366 121.258 119.914 -0.037 0.000 2.287 165 V HA -0.238 3.879 4.120 -0.005 0.000 0.248 165 V C 2.303 178.375 176.094 -0.035 0.000 1.053 165 V CA 1.653 63.934 62.300 -0.031 0.000 1.027 165 V CB -0.360 31.449 31.823 -0.024 0.000 0.646 165 V HN 0.101 nan 8.190 nan 0.000 0.447 166 V N 0.593 120.482 119.914 -0.042 0.000 2.379 166 V HA -0.074 4.042 4.120 -0.005 0.000 0.245 166 V C 2.651 178.703 176.094 -0.070 0.000 1.044 166 V CA 1.841 64.109 62.300 -0.053 0.000 1.036 166 V CB -1.341 30.448 31.823 -0.058 0.000 0.664 166 V HN 0.595 nan 8.190 nan 0.000 0.453 167 G N 0.286 109.040 108.800 -0.078 0.000 2.469 167 G HA2 -0.244 3.712 3.960 -0.005 0.000 0.219 167 G HA3 -0.244 3.712 3.960 -0.005 0.000 0.219 167 G C 1.585 176.444 174.900 -0.067 0.000 1.150 167 G CA 1.169 46.218 45.100 -0.086 0.000 0.763 167 G HN 0.471 nan 8.290 nan 0.000 0.561 168 L N -0.041 121.151 121.223 -0.052 0.000 2.056 168 L HA -0.031 4.305 4.340 -0.005 0.000 0.207 168 L C 2.826 179.672 176.870 -0.040 0.000 1.078 168 L CA 1.253 56.068 54.840 -0.040 0.000 0.749 168 L CB -0.446 41.595 42.059 -0.031 0.000 0.901 168 L HN 0.261 nan 8.230 nan 0.000 0.433 169 E N -0.493 119.682 120.200 -0.041 0.000 2.268 169 E HA -0.160 4.187 4.350 -0.005 0.000 0.195 169 E C 1.555 178.127 176.600 -0.047 0.000 0.995 169 E CA 1.594 57.971 56.400 -0.039 0.000 0.836 169 E CB -0.000 29.679 29.700 -0.034 0.000 0.763 169 E HN 0.570 nan 8.360 nan 0.000 0.491 170 T N -3.027 111.491 114.554 -0.060 0.000 3.134 170 T HA 0.448 4.795 4.350 -0.005 0.000 0.260 170 T C 1.642 176.298 174.700 -0.072 0.000 1.027 170 T CA 0.218 62.274 62.100 -0.072 0.000 0.913 170 T CB 0.713 69.522 68.868 -0.098 0.000 1.046 170 T HN 0.081 nan 8.240 nan 0.000 0.553 171 A N 2.645 125.430 122.820 -0.059 0.000 1.917 171 A HA -0.075 4.242 4.320 -0.005 0.000 0.219 171 A C 2.393 179.949 177.584 -0.046 0.000 1.182 171 A CA 2.010 54.015 52.037 -0.053 0.000 0.633 171 A CB -1.323 17.654 19.000 -0.039 0.000 0.819 171 A HN 0.703 nan 8.150 nan 0.000 0.448 172 T N -1.851 112.680 114.554 -0.039 0.000 3.278 172 T HA 0.393 4.740 4.350 -0.005 0.000 0.251 172 T C 0.417 175.098 174.700 -0.033 0.000 1.039 172 T CA 0.442 62.524 62.100 -0.030 0.000 0.935 172 T CB -0.771 68.084 68.868 -0.022 0.000 1.034 172 T HN 0.663 nan 8.240 nan 0.000 0.575 173 S N 0.248 115.920 115.700 -0.047 0.000 2.745 173 S HA 0.504 4.971 4.470 -0.005 0.000 0.306 173 S C 0.253 174.810 174.600 -0.072 0.000 1.137 173 S CA -1.046 57.124 58.200 -0.050 0.000 0.900 173 S CB 1.139 64.305 63.200 -0.057 0.000 1.176 173 S HN 0.092 nan 8.310 nan 0.000 0.520 174 N N 0.119 118.774 118.700 -0.074 0.000 2.322 174 N HA 0.162 4.899 4.740 -0.005 0.000 0.194 174 N C -0.362 174.967 175.510 -0.302 0.000 1.126 174 N CA 0.161 53.136 53.050 -0.126 0.000 0.845 174 N CB 0.087 38.564 38.487 -0.016 0.000 0.976 174 N HN 0.386 nan 8.380 nan 0.000 0.475 175 V N 1.581 121.345 119.914 -0.251 0.000 2.461 175 V HA 0.238 4.355 4.120 -0.005 0.000 0.275 175 V C 0.751 176.685 176.094 -0.267 0.000 1.047 175 V CA -0.529 61.584 62.300 -0.312 0.000 0.955 175 V CB 1.090 32.787 31.823 -0.211 0.000 0.988 175 V HN 0.213 nan 8.190 nan 0.000 0.471 176 T N 1.891 116.253 114.554 -0.321 0.000 2.885 176 T HA 0.596 4.943 4.350 -0.005 0.000 0.285 176 T C -0.658 173.903 174.700 -0.232 0.000 1.019 176 T CA -0.715 61.234 62.100 -0.251 0.000 1.010 176 T CB 1.606 70.316 68.868 -0.263 0.000 1.022 176 T HN 0.760 nan 8.240 nan 0.000 0.466 177 C N 3.996 123.184 119.300 -0.187 0.000 2.441 177 C HA 0.834 5.291 4.460 -0.005 0.000 0.318 177 C C -1.071 173.812 174.990 -0.178 0.000 1.222 177 C CA -0.369 58.547 59.018 -0.168 0.000 1.474 177 C CB -0.005 27.656 27.740 -0.132 0.000 2.125 177 C HN 1.022 nan 8.230 nan 0.000 0.479 178 N N 2.337 120.921 118.700 -0.192 0.000 2.732 178 N HA 0.736 5.472 4.740 -0.005 0.000 0.259 178 N C -1.400 173.998 175.510 -0.185 0.000 1.402 178 N CA -0.382 52.531 53.050 -0.229 0.000 0.829 178 N CB 2.152 40.422 38.487 -0.361 0.000 1.495 178 N HN 0.891 nan 8.380 nan 0.000 0.511 179 A N 0.766 123.478 122.820 -0.181 0.000 2.365 179 A HA 0.765 5.082 4.320 -0.005 0.000 0.318 179 A C -0.603 176.925 177.584 -0.094 0.000 1.091 179 A CA -0.544 51.420 52.037 -0.121 0.000 0.763 179 A CB 0.676 19.615 19.000 -0.102 0.000 1.248 179 A HN 0.566 nan 8.150 nan 0.000 0.442 180 I N 0.818 121.358 120.570 -0.049 0.000 2.412 180 I HA 0.295 4.462 4.170 -0.005 0.000 0.296 180 I C -0.667 175.443 176.117 -0.012 0.000 0.987 180 I CA -0.405 60.902 61.300 0.011 0.000 1.180 180 I CB 1.808 39.830 38.000 0.037 0.000 1.340 180 I HN 0.555 nan 8.210 nan 0.000 0.455 181 C N 7.310 126.608 119.300 -0.003 0.000 2.357 181 C HA 0.363 4.820 4.460 -0.005 0.000 0.300 181 C C -2.234 172.704 174.990 -0.087 0.000 1.074 181 C CA -1.532 57.442 59.018 -0.074 0.000 1.566 181 C CB -0.485 27.192 27.740 -0.104 0.000 1.791 181 C HN 0.436 nan 8.230 nan 0.000 0.415 182 P HA 0.299 nan 4.420 nan 0.000 0.278 182 P C 0.429 177.635 177.300 -0.157 0.000 1.238 182 P CA 0.580 63.654 63.100 -0.043 0.000 0.794 182 P CB 1.119 32.831 31.700 0.020 0.000 0.955 183 G N 0.847 109.605 108.800 -0.072 0.000 2.873 183 G HA2 0.140 4.096 3.960 -0.005 0.000 0.170 183 G HA3 0.140 4.096 3.960 -0.005 0.000 0.170 183 G C -0.999 173.951 174.900 0.083 0.000 1.608 183 G CA -0.710 44.344 45.100 -0.076 0.000 1.084 183 G HN 0.406 nan 8.290 nan 0.000 0.563 184 W N -0.228 121.250 121.300 0.297 0.000 2.251 184 W HA 0.438 5.095 4.660 -0.005 0.000 0.327 184 W C -0.192 176.547 176.519 0.367 0.000 1.361 184 W CA -0.180 57.365 57.345 0.333 0.000 1.234 184 W CB 0.755 30.394 29.460 0.298 0.000 1.212 184 W HN 0.048 nan 8.180 nan 0.000 0.557 185 V N 5.547 125.794 119.914 0.556 0.000 2.604 185 V HA 0.204 4.320 4.120 -0.005 0.000 0.305 185 V C -0.361 175.888 176.094 0.257 0.000 1.043 185 V CA -1.273 61.253 62.300 0.376 0.000 0.888 185 V CB 1.647 33.584 31.823 0.189 0.000 0.995 185 V HN 0.210 nan 8.190 nan 0.000 0.429 186 L N 5.941 127.175 121.223 0.018 0.000 2.448 186 L HA 0.328 4.665 4.340 -0.005 0.000 0.278 186 L C 0.780 177.568 176.870 -0.136 0.000 1.201 186 L CA 0.683 55.321 54.840 -0.337 0.000 1.036 186 L CB -0.427 41.356 42.059 -0.460 0.000 1.325 186 L HN 0.981 nan 8.230 nan 0.000 0.441 187 T N 1.973 116.487 114.554 -0.068 0.000 2.912 187 T HA 0.517 4.864 4.350 -0.005 0.000 0.280 187 T C -1.710 172.972 174.700 -0.030 0.000 0.989 187 T CA -1.559 60.531 62.100 -0.017 0.000 0.995 187 T CB 1.013 69.900 68.868 0.032 0.000 1.077 187 T HN 0.286 nan 8.240 nan 0.000 0.531 188 P HA -0.134 nan 4.420 nan 0.000 0.214 188 P C 1.813 179.114 177.300 0.003 0.000 1.163 188 P CA 0.658 63.754 63.100 -0.006 0.000 0.889 188 P CB -0.093 31.612 31.700 0.008 0.000 0.790 189 L N -0.305 120.931 121.223 0.022 0.000 2.051 189 L HA -0.172 4.165 4.340 -0.005 0.000 0.214 189 L C 2.541 179.438 176.870 0.045 0.000 1.076 189 L CA 1.822 56.683 54.840 0.035 0.000 0.758 189 L CB -1.191 40.896 42.059 0.046 0.000 0.890 189 L HN -0.206 nan 8.230 nan 0.000 0.433 190 V N -1.452 118.490 119.914 0.047 0.000 2.379 190 V HA -0.264 3.853 4.120 -0.005 0.000 0.245 190 V C 2.479 178.565 176.094 -0.013 0.000 1.044 190 V CA 1.506 63.846 62.300 0.067 0.000 1.036 190 V CB -0.421 31.475 31.823 0.121 0.000 0.664 190 V HN 0.477 nan 8.190 nan 0.000 0.453 191 Q N 0.698 120.458 119.800 -0.067 0.000 2.096 191 Q HA -0.264 4.072 4.340 -0.005 0.000 0.208 191 Q C 2.306 178.293 176.000 -0.022 0.000 0.993 191 Q CA 2.144 57.907 55.803 -0.067 0.000 0.862 191 Q CB -0.437 28.261 28.738 -0.067 0.000 0.915 191 Q HN 0.502 nan 8.270 nan 0.000 0.416 192 K N -0.231 120.167 120.400 -0.003 0.000 2.032 192 K HA -0.229 4.088 4.320 -0.005 0.000 0.209 192 K C 2.076 178.687 176.600 0.018 0.000 1.048 192 K CA 1.685 57.977 56.287 0.009 0.000 0.927 192 K CB -0.154 32.354 32.500 0.015 0.000 0.712 192 K HN 0.378 nan 8.250 nan 0.000 0.441 193 Q N 0.417 120.236 119.800 0.031 0.000 1.978 193 Q HA -0.223 4.113 4.340 -0.005 0.000 0.211 193 Q C 2.239 178.259 176.000 0.033 0.000 1.013 193 Q CA 2.489 58.319 55.803 0.045 0.000 0.869 193 Q CB -0.323 28.463 28.738 0.080 0.000 0.953 193 Q HN 0.372 nan 8.270 nan 0.000 0.415 194 I N 1.089 121.675 120.570 0.027 0.000 2.236 194 I HA -0.335 3.832 4.170 -0.005 0.000 0.249 194 I C 1.742 177.868 176.117 0.014 0.000 1.102 194 I CA 1.256 62.569 61.300 0.021 0.000 1.365 194 I CB -0.407 37.600 38.000 0.011 0.000 1.051 194 I HN 0.229 nan 8.210 nan 0.000 0.420 195 D N 0.609 121.014 120.400 0.008 0.000 2.097 195 D HA -0.087 4.550 4.640 -0.005 0.000 0.197 195 D C 0.894 177.200 176.300 0.010 0.000 0.984 195 D CA 0.926 54.930 54.000 0.007 0.000 0.826 195 D CB -0.607 40.195 40.800 0.003 0.000 0.973 195 D HN 0.311 nan 8.370 nan 0.000 0.460 202 G N -0.173 108.629 108.800 0.004 0.000 2.574 202 G HA2 0.220 4.176 3.960 -0.005 0.000 0.295 202 G HA3 0.220 4.176 3.960 -0.005 0.000 0.295 202 G C -0.127 174.775 174.900 0.003 0.000 1.300 202 G CA 1.324 46.426 45.100 0.004 0.000 0.944 202 G HN 1.826 nan 8.290 nan 0.000 0.551 203 D N -0.824 119.579 120.400 0.004 0.000 2.717 203 D HA 0.311 4.948 4.640 -0.005 0.000 0.223 203 D C -1.536 174.770 176.300 0.010 0.000 1.240 203 D CA -0.612 53.390 54.000 0.004 0.000 0.801 203 D CB 1.599 42.398 40.800 -0.003 0.000 1.556 203 D HN 0.188 nan 8.370 nan 0.000 0.462 204 P HA -0.069 nan 4.420 nan 0.000 0.216 204 P C 1.969 179.291 177.300 0.036 0.000 1.153 204 P CA 0.461 63.575 63.100 0.023 0.000 0.848 204 P CB 0.761 32.473 31.700 0.020 0.000 0.787 205 L N -0.760 120.479 121.223 0.027 0.000 1.989 205 L HA -0.211 4.126 4.340 -0.005 0.000 0.211 205 L C 2.860 179.751 176.870 0.036 0.000 1.071 205 L CA 1.824 56.682 54.840 0.029 0.000 0.749 205 L CB -0.631 41.430 42.059 0.003 0.000 0.890 205 L HN -0.020 nan 8.230 nan 0.000 0.431 206 Q N -1.060 118.749 119.800 0.014 0.000 2.297 206 Q HA -0.077 4.260 4.340 -0.005 0.000 0.204 206 Q C 2.040 178.068 176.000 0.047 0.000 0.962 206 Q CA 1.262 57.080 55.803 0.024 0.000 0.879 206 Q CB 0.011 28.742 28.738 -0.011 0.000 0.947 206 Q HN 0.535 nan 8.270 nan 0.000 0.462 207 A N 0.415 123.254 122.820 0.031 0.000 1.898 207 A HA -0.256 4.061 4.320 -0.005 0.000 0.216 207 A C 1.973 179.559 177.584 0.002 0.000 1.181 207 A CA 1.660 53.709 52.037 0.020 0.000 0.620 207 A CB -0.621 18.393 19.000 0.024 0.000 0.819 207 A HN 0.546 nan 8.150 nan 0.000 0.442 208 Q N -1.301 118.521 119.800 0.036 0.000 2.083 208 Q HA -0.233 4.103 4.340 -0.005 0.000 0.198 208 Q C 2.073 177.995 176.000 -0.131 0.000 0.969 208 Q CA 1.436 57.262 55.803 0.038 0.000 0.838 208 Q CB -0.563 28.300 28.738 0.208 0.000 0.900 208 Q HN 0.827 nan 8.270 nan 0.000 0.436 209 H N 0.586 119.570 119.070 -0.143 0.000 2.352 209 H HA -0.139 4.413 4.556 -0.005 0.000 0.299 209 H C 1.176 176.394 175.328 -0.184 0.000 1.097 209 H CA 1.880 57.826 56.048 -0.170 0.000 1.311 209 H CB 0.186 29.885 29.762 -0.105 0.000 1.377 209 H HN 0.401 nan 8.280 nan 0.000 0.504 210 D N 0.263 120.623 120.400 -0.067 0.000 2.219 210 D HA -0.098 4.538 4.640 -0.005 0.000 0.205 210 D C 2.393 178.569 176.300 -0.208 0.000 0.970 210 D CA 0.245 54.184 54.000 -0.102 0.000 0.851 210 D CB 0.081 40.878 40.800 -0.005 0.000 0.943 210 D HN 0.287 nan 8.370 nan 0.000 0.488 211 L N 0.200 121.238 121.223 -0.307 0.000 2.027 211 L HA -0.077 4.260 4.340 -0.005 0.000 0.206 211 L C 2.358 178.775 176.870 -0.754 0.000 1.074 211 L CA 1.163 55.678 54.840 -0.541 0.000 0.745 211 L CB -0.309 41.267 42.059 -0.805 0.000 0.898 211 L HN 0.014 nan 8.230 nan 0.000 0.433 212 L N -1.870 118.881 121.223 -0.787 0.000 2.375 212 L HA 0.044 4.381 4.340 -0.005 0.000 0.215 212 L C 2.505 179.093 176.870 -0.470 0.000 1.108 212 L CA 0.599 54.987 54.840 -0.753 0.000 0.830 212 L CB -0.624 40.977 42.059 -0.764 0.000 0.959 212 L HN 0.193 nan 8.230 nan 0.000 0.457 213 A N 0.283 122.803 122.820 -0.500 0.000 1.908 213 A HA -0.268 4.049 4.320 -0.005 0.000 0.218 213 A C 2.297 179.710 177.584 -0.286 0.000 1.181 213 A CA 2.046 53.806 52.037 -0.462 0.000 0.627 213 A CB -0.427 18.222 19.000 -0.585 0.000 0.818 213 A HN 0.480 nan 8.150 nan 0.000 0.445 214 E N -0.940 119.118 120.200 -0.236 0.000 2.107 214 E HA -0.164 4.183 4.350 -0.005 0.000 0.191 214 E C 1.427 177.857 176.600 -0.283 0.000 0.982 214 E CA 1.112 57.397 56.400 -0.191 0.000 0.809 214 E CB 0.042 29.671 29.700 -0.118 0.000 0.756 214 E HN 0.365 nan 8.360 nan 0.000 0.459 215 K N -0.248 119.915 120.400 -0.395 0.000 2.370 215 K HA 0.108 4.425 4.320 -0.005 0.000 0.194 215 K C 0.332 176.487 176.600 -0.743 0.000 1.070 215 K CA 0.160 55.939 56.287 -0.847 0.000 0.998 215 K CB 0.808 32.465 32.500 -1.406 0.000 0.911 215 K HN 0.048 nan 8.250 nan 0.000 0.533 216 Q N 1.311 120.911 119.800 -0.333 0.000 2.607 216 Q HA 0.195 4.532 4.340 -0.005 0.000 0.247 216 Q C -2.242 173.697 176.000 -0.102 0.000 1.033 216 Q CA -1.910 53.839 55.803 -0.089 0.000 0.769 216 Q CB 1.515 30.329 28.738 0.126 0.000 1.169 216 Q HN -0.165 nan 8.270 nan 0.000 0.508 217 P HA -0.214 nan 4.420 nan 0.000 0.218 217 P C 1.030 178.301 177.300 -0.049 0.000 1.146 217 P CA 1.430 64.490 63.100 -0.066 0.000 0.813 217 P CB 0.250 31.929 31.700 -0.036 0.000 0.778 218 S N -0.662 115.023 115.700 -0.026 0.000 2.474 218 S HA -0.084 4.382 4.470 -0.005 0.000 0.235 218 S C 1.189 175.759 174.600 -0.049 0.000 0.997 218 S CA 0.415 58.602 58.200 -0.021 0.000 0.949 218 S CB -1.360 61.844 63.200 0.006 0.000 0.766 218 S HN 0.111 nan 8.310 nan 0.000 0.517 219 L N -0.389 120.771 121.223 -0.105 0.000 3.839 219 L HA -0.217 4.120 4.340 -0.005 0.000 0.416 219 L C 0.185 176.953 176.870 -0.171 0.000 1.195 219 L CA 0.292 55.032 54.840 -0.166 0.000 0.946 219 L CB -2.575 39.433 42.059 -0.085 0.000 1.891 219 L HN 0.640 nan 8.230 nan 0.000 0.963 220 A N -0.904 121.821 122.820 -0.159 0.000 2.486 220 A HA 0.804 5.121 4.320 -0.005 0.000 0.300 220 A C -0.502 177.033 177.584 -0.082 0.000 1.048 220 A CA -0.500 51.478 52.037 -0.098 0.000 0.696 220 A CB 0.898 19.914 19.000 0.026 0.000 1.278 220 A HN 0.050 nan 8.150 nan 0.000 0.405 221 F N 0.929 120.941 119.950 0.104 0.000 2.406 221 F HA 0.392 4.916 4.527 -0.006 0.000 0.327 221 F C 0.958 176.880 175.800 0.203 0.000 1.153 221 F CA 0.148 58.245 58.000 0.161 0.000 1.218 221 F CB 1.009 40.085 39.000 0.127 0.000 1.215 221 F HN 0.331 nan 8.300 nan 0.000 0.570 222 V N 0.870 121.045 119.914 0.434 0.000 2.834 222 V HA 0.281 4.398 4.120 -0.005 0.000 0.301 222 V C 0.254 176.491 176.094 0.238 0.000 1.066 222 V CA -0.559 61.989 62.300 0.413 0.000 1.052 222 V CB 1.424 33.446 31.823 0.332 0.000 1.021 222 V HN 0.884 nan 8.190 nan 0.000 0.480 223 T N 1.063 115.573 114.554 -0.074 0.000 2.945 223 T HA 0.433 4.780 4.350 -0.005 0.000 0.286 223 T C -2.025 172.608 174.700 -0.111 0.000 1.025 223 T CA -2.088 59.870 62.100 -0.236 0.000 1.039 223 T CB 1.872 70.416 68.868 -0.540 0.000 1.068 223 T HN 0.381 nan 8.240 nan 0.000 0.497 224 P HA -0.156 nan 4.420 nan 0.000 0.216 224 P C 1.413 178.713 177.300 0.000 0.000 1.154 224 P CA 1.126 64.224 63.100 -0.004 0.000 0.865 224 P CB 0.132 31.828 31.700 -0.006 0.000 0.789 225 E N -1.362 118.810 120.200 -0.046 0.000 2.110 225 E HA -0.257 4.090 4.350 -0.005 0.000 0.193 225 E C 1.844 178.496 176.600 0.086 0.000 0.988 225 E CA 0.994 57.394 56.400 0.000 0.000 0.804 225 E CB -0.273 29.417 29.700 -0.016 0.000 0.745 225 E HN 0.329 nan 8.360 nan 0.000 0.458 226 H N 0.564 119.671 119.070 0.062 0.000 2.352 226 H HA -0.145 4.408 4.556 -0.005 0.000 0.299 226 H C 2.280 177.650 175.328 0.069 0.000 1.097 226 H CA 1.265 57.353 56.048 0.065 0.000 1.311 226 H CB -0.411 29.394 29.762 0.072 0.000 1.377 226 H HN 0.251 nan 8.280 nan 0.000 0.504 227 L N -0.540 120.797 121.223 0.190 0.000 2.072 227 L HA -0.014 4.323 4.340 -0.005 0.000 0.205 227 L C 2.814 179.748 176.870 0.107 0.000 1.079 227 L CA 0.909 55.830 54.840 0.135 0.000 0.752 227 L CB -0.830 41.291 42.059 0.103 0.000 0.906 227 L HN 0.312 nan 8.230 nan 0.000 0.436 228 G N 0.058 108.910 108.800 0.086 0.000 2.529 228 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.219 228 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.219 228 G C 1.399 176.350 174.900 0.086 0.000 1.177 228 G CA 0.675 45.815 45.100 0.067 0.000 0.773 228 G HN 0.310 nan 8.290 nan 0.000 0.573 229 E N 0.256 120.522 120.200 0.109 0.000 2.118 229 E HA -0.079 4.268 4.350 -0.005 0.000 0.195 229 E C 2.520 179.225 176.600 0.174 0.000 0.992 229 E CA 0.415 56.893 56.400 0.130 0.000 0.804 229 E CB -0.420 29.358 29.700 0.131 0.000 0.741 229 E HN 0.464 nan 8.360 nan 0.000 0.458 230 L N 0.720 122.047 121.223 0.174 0.000 2.027 230 L HA -0.166 4.171 4.340 -0.005 0.000 0.206 230 L C 2.445 179.451 176.870 0.227 0.000 1.074 230 L CA 0.851 55.826 54.840 0.225 0.000 0.745 230 L CB -0.203 41.972 42.059 0.194 0.000 0.898 230 L HN -0.022 nan 8.230 nan 0.000 0.433 231 V N 0.191 120.187 119.914 0.137 0.000 2.250 231 V HA -0.372 3.745 4.120 -0.005 0.000 0.250 231 V C 2.471 178.619 176.094 0.089 0.000 1.060 231 V CA 2.142 64.493 62.300 0.085 0.000 1.030 231 V CB -0.646 31.205 31.823 0.047 0.000 0.643 231 V HN 0.432 nan 8.190 nan 0.000 0.445 232 L N -0.513 120.771 121.223 0.101 0.000 2.012 232 L HA -0.201 4.136 4.340 -0.005 0.000 0.210 232 L C 2.170 179.095 176.870 0.091 0.000 1.073 232 L CA 2.114 57.005 54.840 0.084 0.000 0.748 232 L CB -0.886 41.221 42.059 0.081 0.000 0.891 232 L HN 0.353 nan 8.230 nan 0.000 0.431 233 F N -0.175 119.815 119.950 0.066 0.000 2.043 233 F HA -0.319 4.205 4.527 -0.006 0.000 0.297 233 F C 2.175 178.010 175.800 0.058 0.000 1.118 233 F CA 2.207 60.257 58.000 0.084 0.000 1.202 233 F CB -0.435 38.642 39.000 0.129 0.000 0.965 233 F HN 0.058 nan 8.300 nan 0.000 0.482 234 L N -0.726 120.542 121.223 0.075 0.000 2.187 234 L HA -0.304 4.033 4.340 -0.005 0.000 0.213 234 L C 2.368 179.141 176.870 -0.162 0.000 1.100 234 L CA 1.099 55.880 54.840 -0.097 0.000 0.765 234 L CB -0.899 41.107 42.059 -0.087 0.000 0.904 234 L HN 0.340 nan 8.230 nan 0.000 0.437 235 C N -0.839 118.418 119.300 -0.073 0.000 2.514 235 C HA 0.022 4.478 4.460 -0.005 0.000 0.271 235 C C 1.936 176.975 174.990 0.081 0.000 1.399 235 C CA -0.085 58.959 59.018 0.043 0.000 1.765 235 C CB -1.086 26.732 27.740 0.129 0.000 1.893 235 C HN 0.575 nan 8.230 nan 0.000 0.531 236 S N 0.673 116.311 115.700 -0.103 0.000 2.624 236 S HA 0.105 4.572 4.470 -0.005 0.000 0.263 236 S C 1.059 175.602 174.600 -0.095 0.000 1.287 236 S CA -0.169 57.967 58.200 -0.107 0.000 0.990 236 S CB 0.531 63.600 63.200 -0.219 0.000 0.950 236 S HN 0.440 nan 8.310 nan 0.000 0.561 237 E N 0.763 120.941 120.200 -0.037 0.000 2.171 237 E HA -0.200 4.147 4.350 -0.005 0.000 0.197 237 E C 2.021 178.575 176.600 -0.076 0.000 0.997 237 E CA 1.391 57.781 56.400 -0.016 0.000 0.810 237 E CB -0.561 29.144 29.700 0.009 0.000 0.738 237 E HN 0.815 nan 8.360 nan 0.000 0.467 238 A N 0.079 122.800 122.820 -0.165 0.000 2.119 238 A HA -0.009 4.307 4.320 -0.005 0.000 0.217 238 A C 2.193 179.661 177.584 -0.193 0.000 1.153 238 A CA 1.264 53.217 52.037 -0.141 0.000 0.692 238 A CB -0.405 18.529 19.000 -0.110 0.000 0.799 238 A HN 0.311 nan 8.150 nan 0.000 0.458 239 G N -0.193 108.384 108.800 -0.373 0.000 2.920 239 G HA2 0.071 4.028 3.960 -0.005 0.000 0.208 239 G HA3 0.071 4.028 3.960 -0.005 0.000 0.208 239 G C 1.600 176.417 174.900 -0.137 0.000 1.159 239 G CA 1.005 45.955 45.100 -0.250 0.000 0.784 239 G HN 0.708 nan 8.290 nan 0.000 0.535 240 S N 0.177 115.822 115.700 -0.093 0.000 2.419 240 S HA -0.085 4.382 4.470 -0.005 0.000 0.233 240 S C 1.702 176.263 174.600 -0.066 0.000 1.016 240 S CA 0.890 59.043 58.200 -0.079 0.000 0.974 240 S CB -0.017 63.164 63.200 -0.031 0.000 0.786 240 S HN 0.275 nan 8.310 nan 0.000 0.492 241 Q N 0.929 120.714 119.800 -0.025 0.000 2.188 241 Q HA 0.393 4.730 4.340 -0.005 0.000 0.212 241 Q C -0.531 175.475 176.000 0.009 0.000 0.846 241 Q CA -0.058 55.741 55.803 -0.007 0.000 0.989 241 Q CB 0.665 29.416 28.738 0.022 0.000 1.114 241 Q HN 0.433 nan 8.270 nan 0.000 0.488 242 V N 2.373 122.275 119.914 -0.021 0.000 2.389 242 V HA 0.305 4.422 4.120 -0.005 0.000 0.264 242 V C 0.230 176.236 176.094 -0.146 0.000 1.049 242 V CA -0.062 62.198 62.300 -0.066 0.000 0.932 242 V CB 0.298 32.009 31.823 -0.186 0.000 1.011 242 V HN 0.122 nan 8.190 nan 0.000 0.475 243 R N 3.316 123.750 120.500 -0.110 0.000 2.533 243 R HA 0.535 4.872 4.340 -0.005 0.000 0.288 243 R C 0.780 177.020 176.300 -0.099 0.000 1.039 243 R CA -0.342 55.690 56.100 -0.115 0.000 0.909 243 R CB 1.925 32.177 30.300 -0.080 0.000 1.195 243 R HN 0.900 nan 8.270 nan 0.000 0.438 244 G N 1.356 110.084 108.800 -0.120 0.000 2.203 244 G HA2 -0.318 3.638 3.960 -0.005 0.000 0.263 244 G HA3 -0.318 3.638 3.960 -0.005 0.000 0.263 244 G C 0.134 174.977 174.900 -0.094 0.000 1.012 244 G CA 0.527 45.569 45.100 -0.097 0.000 0.749 244 G HN 0.793 nan 8.290 nan 0.000 0.512 245 A N -0.632 122.096 122.820 -0.154 0.000 2.286 245 A HA 0.942 5.259 4.320 -0.005 0.000 0.286 245 A C 0.570 178.068 177.584 -0.142 0.000 1.097 245 A CA 0.459 52.419 52.037 -0.130 0.000 0.821 245 A CB 1.348 20.211 19.000 -0.229 0.000 1.076 245 A HN 2.043 nan 8.150 nan 0.000 0.490 246 A N 1.195 124.017 122.820 0.003 0.000 2.586 246 A HA 0.543 4.860 4.320 -0.005 0.000 0.320 246 A C -1.411 176.298 177.584 0.209 0.000 1.281 246 A CA -0.321 51.728 52.037 0.022 0.000 0.775 246 A CB 0.006 18.995 19.000 -0.018 0.000 1.122 246 A HN 0.644 nan 8.150 nan 0.000 0.470 247 W N 3.345 124.616 121.300 -0.048 0.000 2.331 247 W HA 0.341 4.998 4.660 -0.005 0.000 0.306 247 W C 0.070 176.556 176.519 -0.055 0.000 1.162 247 W CA -1.285 56.033 57.345 -0.045 0.000 1.232 247 W CB 0.722 30.163 29.460 -0.030 0.000 1.235 247 W HN 0.732 nan 8.180 nan 0.000 0.479 248 N N 1.909 120.679 118.700 0.118 0.000 2.455 248 N HA 0.361 5.097 4.740 -0.005 0.000 0.280 248 N C -1.196 174.331 175.510 0.029 0.000 1.055 248 N CA -0.461 52.609 53.050 0.034 0.000 0.961 248 N CB 1.880 40.355 38.487 -0.019 0.000 1.121 248 N HN 0.081 nan 8.380 nan 0.000 0.476 249 V N 2.214 122.150 119.914 0.036 0.000 2.284 249 V HA 0.217 4.334 4.120 -0.005 0.000 0.274 249 V C -0.244 175.891 176.094 0.068 0.000 1.023 249 V CA -0.511 61.819 62.300 0.049 0.000 0.808 249 V CB 0.506 32.377 31.823 0.081 0.000 1.035 249 V HN 0.929 nan 8.190 nan 0.000 0.445 250 D N 2.430 122.880 120.400 0.084 0.000 2.530 250 D HA 0.122 4.759 4.640 -0.005 0.000 0.290 250 D C 1.170 177.598 176.300 0.214 0.000 1.398 250 D CA 0.419 54.505 54.000 0.144 0.000 0.848 250 D CB 0.144 40.994 40.800 0.083 0.000 1.279 250 D HN 0.766 nan 8.370 nan 0.000 0.483 251 G N 0.537 109.420 108.800 0.137 0.000 2.225 251 G HA2 0.023 3.980 3.960 -0.005 0.000 0.267 251 G HA3 0.023 3.980 3.960 -0.005 0.000 0.267 251 G C 1.265 176.224 174.900 0.097 0.000 1.024 251 G CA 0.914 46.078 45.100 0.108 0.000 0.784 251 G HN 1.501 nan 8.290 nan 0.000 0.507 252 G N -2.227 106.637 108.800 0.105 0.000 2.175 252 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.244 252 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.244 252 G C 1.266 176.259 174.900 0.155 0.000 0.982 252 G CA 0.926 46.081 45.100 0.092 0.000 0.641 252 G HN 1.155 nan 8.290 nan 0.000 0.527 253 W N 1.023 122.326 121.300 0.005 0.000 2.301 253 W HA -0.082 4.575 4.660 -0.006 0.000 0.325 253 W C 2.149 178.665 176.519 -0.004 0.000 1.250 253 W CA 2.135 59.483 57.345 0.005 0.000 1.261 253 W CB -0.769 28.688 29.460 -0.005 0.000 1.157 253 W HN 0.318 nan 8.180 nan 0.000 0.473 254 L N 0.613 122.041 121.223 0.342 0.000 2.291 254 L HA -0.116 4.221 4.340 -0.005 0.000 0.214 254 L C 2.646 179.588 176.870 0.121 0.000 1.120 254 L CA 0.921 55.879 54.840 0.197 0.000 0.799 254 L CB -1.290 40.815 42.059 0.077 0.000 0.925 254 L HN -0.064 nan 8.230 nan 0.000 0.446 255 A N 0.257 123.135 122.820 0.096 0.000 1.972 255 A HA -0.139 4.178 4.320 -0.005 0.000 0.219 255 A C 1.324 178.935 177.584 0.044 0.000 1.169 255 A CA 0.821 52.889 52.037 0.051 0.000 0.635 255 A CB -0.324 18.696 19.000 0.033 0.000 0.810 255 A HN 0.591 nan 8.150 nan 0.000 0.446 256 Q N 0.000 119.830 119.800 0.051 0.000 2.315 256 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 256 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 256 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481