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 1efp_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVLLLGEVTN GALNRDATAK AVAAVKALGD VTVLCAGASA KAAAEEAAKI DATA SEQUENCE AGVAKVLVAE DALYGHRLAE PTAALIVGLA GDYSHIAAPA TTDAKNVMPR DATA SEQUENCE VAALLDVMVL SDVSAILDAD TFERPIYAGN AIQVVKSKDA KKVFTIRTAS DATA SEQUENCE FDAAGEGGTA PVTETAAAAD PGLSSWVADE VAESDRPELT SARRVVSGGR DATA SEQUENCE GLGSKESFAI IEELADKLGA AVGASRAAVD SGYAPNDWQV GQTGKVVAPE DATA SEQUENCE LYVAVGISGA IQHLAGMKDS KVIVAINKDE EAPIFQIADY GLVGDLFSVV DATA SEQUENCE PELTGKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.779 177.584 0.325 0.000 1.274 2 A CA 0.000 52.155 52.037 0.197 0.000 0.836 2 A CB 0.000 19.072 19.000 0.120 0.000 0.831 3 V N 0.470 120.600 119.914 0.360 0.000 2.671 3 V HA 0.600 4.720 4.120 -0.000 0.000 0.292 3 V C -1.831 174.246 176.094 -0.028 0.000 1.115 3 V CA -0.411 62.020 62.300 0.218 0.000 0.918 3 V CB 1.136 33.032 31.823 0.120 0.000 1.036 3 V HN 1.671 nan 8.190 nan 0.000 0.445 4 L N 7.199 128.200 121.223 -0.369 0.000 2.305 4 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 4 L C -0.806 175.839 176.870 -0.375 0.000 1.085 4 L CA 0.236 54.636 54.840 -0.734 0.000 0.813 4 L CB 1.321 42.655 42.059 -1.207 0.000 1.157 4 L HN 0.793 nan 8.230 nan 0.000 0.436 5 L N 5.309 126.355 121.223 -0.294 0.000 2.386 5 L HA 0.456 4.796 4.340 -0.000 0.000 0.271 5 L C -1.227 175.521 176.870 -0.203 0.000 0.993 5 L CA -0.638 54.065 54.840 -0.229 0.000 0.819 5 L CB 1.640 43.595 42.059 -0.172 0.000 1.294 5 L HN 0.560 nan 8.230 nan 0.000 0.414 6 L N 5.013 126.123 121.223 -0.187 0.000 2.283 6 L HA 0.437 4.777 4.340 -0.000 0.000 0.287 6 L C 0.346 177.142 176.870 -0.123 0.000 1.073 6 L CA 0.093 54.840 54.840 -0.155 0.000 0.822 6 L CB 0.600 42.573 42.059 -0.143 0.000 1.186 6 L HN 0.795 nan 8.230 nan 0.000 0.436 7 G N 3.822 112.554 108.800 -0.113 0.000 2.378 7 G HA2 0.084 4.044 3.960 -0.000 0.000 0.255 7 G HA3 0.084 4.044 3.960 -0.000 0.000 0.255 7 G C -0.073 174.782 174.900 -0.076 0.000 1.270 7 G CA -0.339 44.708 45.100 -0.089 0.000 0.876 7 G HN 0.748 nan 8.290 nan 0.000 0.521 8 E N 1.506 121.670 120.200 -0.060 0.000 2.029 8 E HA 0.271 4.621 4.350 -0.000 0.000 0.276 8 E C -0.275 176.298 176.600 -0.044 0.000 1.163 8 E CA -0.284 56.088 56.400 -0.046 0.000 0.909 8 E CB 0.786 30.468 29.700 -0.031 0.000 1.046 8 E HN 0.331 nan 8.360 nan 0.000 0.406 9 V N 4.380 124.264 119.914 -0.051 0.000 2.604 9 V HA 0.583 4.703 4.120 -0.000 0.000 0.305 9 V C 0.039 176.097 176.094 -0.059 0.000 1.043 9 V CA -0.036 62.231 62.300 -0.056 0.000 0.888 9 V CB 1.888 33.671 31.823 -0.067 0.000 0.995 9 V HN 0.825 nan 8.190 nan 0.000 0.429 10 T N 4.294 118.813 114.554 -0.058 0.000 2.124 10 T HA 0.242 4.592 4.350 -0.000 0.000 0.184 10 T C 0.409 175.043 174.700 -0.110 0.000 0.688 10 T CA -0.089 61.972 62.100 -0.066 0.000 1.680 10 T CB -0.111 68.738 68.868 -0.031 0.000 3.188 10 T HN 0.734 nan 8.240 nan 0.000 0.398 11 N N 1.342 119.985 118.700 -0.094 0.000 2.892 11 N HA 0.378 5.118 4.740 -0.000 0.000 0.300 11 N C 0.924 176.376 175.510 -0.097 0.000 1.211 11 N CA 0.192 53.170 53.050 -0.119 0.000 1.158 11 N CB -0.309 38.134 38.487 -0.072 0.000 1.455 11 N HN 0.832 nan 8.380 nan 0.000 0.524 12 G N 0.362 109.095 108.800 -0.111 0.000 2.186 12 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.266 12 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.266 12 G C 0.129 174.993 174.900 -0.059 0.000 0.982 12 G CA 0.432 45.482 45.100 -0.082 0.000 0.670 12 G HN 0.688 nan 8.290 nan 0.000 0.533 13 A N -0.438 122.349 122.820 -0.055 0.000 2.304 13 A HA 0.777 5.097 4.320 -0.000 0.000 0.314 13 A C -0.059 177.502 177.584 -0.038 0.000 1.187 13 A CA -0.468 51.546 52.037 -0.039 0.000 0.810 13 A CB 1.336 20.318 19.000 -0.029 0.000 1.183 13 A HN 1.380 nan 8.150 nan 0.000 0.487 14 L N 2.627 123.829 121.223 -0.035 0.000 2.410 14 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 14 L C 0.505 177.360 176.870 -0.025 0.000 1.152 14 L CA 0.006 54.825 54.840 -0.035 0.000 0.855 14 L CB 0.470 42.508 42.059 -0.035 0.000 1.129 14 L HN 0.736 nan 8.230 nan 0.000 0.463 15 N N 4.990 123.676 118.700 -0.024 0.000 2.605 15 N HA 0.038 4.778 4.740 -0.000 0.000 0.258 15 N C 0.972 176.473 175.510 -0.015 0.000 1.156 15 N CA 0.163 53.205 53.050 -0.014 0.000 1.008 15 N CB 0.259 38.740 38.487 -0.010 0.000 1.354 15 N HN 0.798 nan 8.380 nan 0.000 0.509 16 R N 2.550 123.042 120.500 -0.013 0.000 2.091 16 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 16 R C 0.964 177.259 176.300 -0.007 0.000 1.136 16 R CA 1.935 58.028 56.100 -0.013 0.000 0.959 16 R CB -0.036 30.257 30.300 -0.011 0.000 0.856 16 R HN 0.549 nan 8.270 nan 0.000 0.437 17 D N -0.446 119.954 120.400 -0.000 0.000 2.123 17 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 17 D C 1.708 178.015 176.300 0.012 0.000 0.992 17 D CA 1.740 55.745 54.000 0.009 0.000 0.833 17 D CB -0.002 40.807 40.800 0.014 0.000 0.954 17 D HN 0.372 nan 8.370 nan 0.000 0.455 18 A N -0.678 122.147 122.820 0.008 0.000 1.873 18 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 18 A C 2.364 179.942 177.584 -0.010 0.000 1.186 18 A CA 2.132 54.174 52.037 0.008 0.000 0.616 18 A CB -1.063 17.940 19.000 0.005 0.000 0.823 18 A HN 0.316 nan 8.150 nan 0.000 0.442 19 T N 0.641 115.182 114.554 -0.023 0.000 2.720 19 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 19 T C 2.181 176.857 174.700 -0.040 0.000 1.037 19 T CA 1.685 63.761 62.100 -0.040 0.000 1.144 19 T CB -0.504 68.339 68.868 -0.041 0.000 0.864 19 T HN 0.590 nan 8.240 nan 0.000 0.444 20 A N 2.014 124.819 122.820 -0.025 0.000 1.858 20 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 20 A C 2.284 179.854 177.584 -0.024 0.000 1.190 20 A CA 1.392 53.416 52.037 -0.021 0.000 0.617 20 A CB -0.427 18.570 19.000 -0.006 0.000 0.827 20 A HN 0.409 nan 8.150 nan 0.000 0.443 21 K N -0.287 120.111 120.400 -0.003 0.000 2.209 21 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 21 K C 2.226 178.770 176.600 -0.094 0.000 1.048 21 K CA 0.990 57.285 56.287 0.013 0.000 0.940 21 K CB -0.282 32.272 32.500 0.089 0.000 0.729 21 K HN 0.475 nan 8.250 nan 0.000 0.451 22 A N 1.155 123.917 122.820 -0.096 0.000 1.854 22 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 22 A C 2.408 179.883 177.584 -0.182 0.000 1.192 22 A CA 1.101 53.045 52.037 -0.155 0.000 0.611 22 A CB -0.678 18.259 19.000 -0.105 0.000 0.832 22 A HN 0.030 nan 8.150 nan 0.000 0.442 23 V N 0.300 120.142 119.914 -0.121 0.000 2.282 23 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 23 V C 3.075 179.100 176.094 -0.115 0.000 1.057 23 V CA 2.199 64.439 62.300 -0.100 0.000 1.032 23 V CB -1.412 30.371 31.823 -0.066 0.000 0.645 23 V HN 0.624 nan 8.190 nan 0.000 0.447 24 A N -0.080 122.672 122.820 -0.114 0.000 1.908 24 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 24 A C 2.427 179.895 177.584 -0.195 0.000 1.181 24 A CA 2.401 54.380 52.037 -0.098 0.000 0.627 24 A CB -0.850 18.130 19.000 -0.034 0.000 0.818 24 A HN 0.623 nan 8.150 nan 0.000 0.445 25 A N -1.281 121.260 122.820 -0.465 0.000 1.898 25 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 25 A C 2.229 179.603 177.584 -0.350 0.000 1.181 25 A CA 1.847 53.367 52.037 -0.862 0.000 0.620 25 A CB -0.712 17.266 19.000 -1.704 0.000 0.819 25 A HN 0.816 nan 8.150 nan 0.000 0.442 26 V N 0.585 120.376 119.914 -0.205 0.000 3.590 26 V HA -0.047 4.072 4.120 -0.000 0.000 0.265 26 V C 2.192 178.252 176.094 -0.057 0.000 1.239 26 V CA 1.412 63.671 62.300 -0.068 0.000 1.117 26 V CB -0.438 31.379 31.823 -0.009 0.000 0.818 26 V HN 0.803 nan 8.190 nan 0.000 0.451 27 K N 1.324 121.684 120.400 -0.065 0.000 2.286 27 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 27 K C 1.526 178.106 176.600 -0.034 0.000 1.045 27 K CA 1.921 58.184 56.287 -0.041 0.000 0.935 27 K CB -0.528 31.951 32.500 -0.035 0.000 0.737 27 K HN 0.434 nan 8.250 nan 0.000 0.460 28 A N 0.887 123.682 122.820 -0.041 0.000 2.261 28 A HA 0.177 4.497 4.320 -0.000 0.000 0.208 28 A C 1.427 178.976 177.584 -0.060 0.000 1.223 28 A CA 0.217 52.230 52.037 -0.039 0.000 0.833 28 A CB -0.275 18.706 19.000 -0.033 0.000 0.830 28 A HN 0.361 nan 8.150 nan 0.000 0.483 29 L N -2.055 119.126 121.223 -0.071 0.000 2.858 29 L HA 0.446 4.786 4.340 -0.000 0.000 0.251 29 L C 1.033 177.875 176.870 -0.046 0.000 1.149 29 L CA 0.344 55.117 54.840 -0.112 0.000 0.955 29 L CB 0.415 42.322 42.059 -0.253 0.000 1.289 29 L HN 0.506 nan 8.230 nan 0.000 0.542 30 G N -0.533 108.260 108.800 -0.012 0.000 2.302 30 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.264 30 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.264 30 G C -1.809 173.107 174.900 0.026 0.000 1.335 30 G CA -0.870 44.242 45.100 0.020 0.000 0.982 30 G HN -0.098 nan 8.290 nan 0.000 0.473 31 D N 1.270 121.698 120.400 0.047 0.000 2.352 31 D HA 0.410 5.050 4.640 -0.000 0.000 0.245 31 D C 0.634 176.971 176.300 0.062 0.000 1.224 31 D CA 0.056 54.084 54.000 0.046 0.000 0.879 31 D CB 1.524 42.353 40.800 0.049 0.000 1.057 31 D HN 0.335 nan 8.370 nan 0.000 0.491 32 V N 2.713 122.644 119.914 0.028 0.000 2.521 32 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 32 V C 0.983 177.082 176.094 0.008 0.000 1.034 32 V CA 0.126 62.431 62.300 0.008 0.000 1.045 32 V CB 1.025 32.834 31.823 -0.023 0.000 0.974 32 V HN 0.564 nan 8.190 nan 0.000 0.480 33 T N 5.006 119.557 114.554 -0.005 0.000 2.847 33 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 33 T C -0.749 173.895 174.700 -0.094 0.000 0.998 33 T CA -0.505 61.587 62.100 -0.014 0.000 0.967 33 T CB 1.098 70.011 68.868 0.075 0.000 0.954 33 T HN 0.317 nan 8.240 nan 0.000 0.441 34 V N 6.159 126.026 119.914 -0.078 0.000 2.498 34 V HA 0.484 4.604 4.120 -0.000 0.000 0.279 34 V C 0.124 176.154 176.094 -0.106 0.000 1.048 34 V CA -0.818 61.421 62.300 -0.101 0.000 0.967 34 V CB 1.081 32.857 31.823 -0.078 0.000 0.988 34 V HN 0.844 nan 8.190 nan 0.000 0.473 35 L N 6.180 127.322 121.223 -0.136 0.000 2.287 35 L HA 0.575 4.914 4.340 -0.000 0.000 0.287 35 L C -0.510 176.281 176.870 -0.132 0.000 1.022 35 L CA 0.130 54.887 54.840 -0.139 0.000 0.814 35 L CB 1.016 42.970 42.059 -0.176 0.000 1.217 35 L HN 0.740 nan 8.230 nan 0.000 0.420 36 C N 5.423 124.650 119.300 -0.120 0.000 2.293 36 C HA 0.877 5.336 4.460 -0.000 0.000 0.323 36 C C 0.332 175.237 174.990 -0.141 0.000 1.240 36 C CA -0.623 58.327 59.018 -0.114 0.000 1.497 36 C CB -0.097 27.593 27.740 -0.084 0.000 2.171 36 C HN 0.966 nan 8.230 nan 0.000 0.465 37 A N 3.220 125.937 122.820 -0.172 0.000 2.355 37 A HA 1.024 5.344 4.320 -0.000 0.000 0.317 37 A C -0.006 177.508 177.584 -0.116 0.000 1.094 37 A CA 0.153 52.047 52.037 -0.239 0.000 0.764 37 A CB 1.204 19.931 19.000 -0.455 0.000 1.230 37 A HN 1.431 nan 8.150 nan 0.000 0.448 38 G N -1.054 107.733 108.800 -0.022 0.000 2.315 38 G HA2 0.582 4.542 3.960 -0.000 0.000 0.294 38 G HA3 0.582 4.542 3.960 -0.000 0.000 0.294 38 G C 0.353 175.272 174.900 0.033 0.000 1.300 38 G CA 0.026 45.133 45.100 0.012 0.000 0.843 38 G HN 1.589 nan 8.290 nan 0.000 0.527 39 A N -0.795 122.002 122.820 -0.039 0.000 2.119 39 A HA 0.484 4.804 4.320 -0.000 0.000 0.216 39 A C 1.274 178.831 177.584 -0.045 0.000 1.152 39 A CA 2.014 54.025 52.037 -0.043 0.000 0.708 39 A CB -0.065 18.874 19.000 -0.102 0.000 0.805 39 A HN 1.374 nan 8.150 nan 0.000 0.460 40 S N -0.883 114.781 115.700 -0.060 0.000 2.407 40 S HA 0.473 4.943 4.470 -0.000 0.000 0.166 40 S C 0.502 175.072 174.600 -0.051 0.000 1.445 40 S CA 0.057 58.226 58.200 -0.052 0.000 1.260 40 S CB 0.849 64.011 63.200 -0.063 0.000 1.401 40 S HN 0.619 nan 8.310 nan 0.000 0.379 41 A N 1.423 124.217 122.820 -0.043 0.000 2.238 41 A HA 0.050 4.370 4.320 -0.000 0.000 0.208 41 A C 1.960 179.519 177.584 -0.042 0.000 1.177 41 A CA 0.698 52.705 52.037 -0.050 0.000 0.804 41 A CB -0.255 18.709 19.000 -0.060 0.000 0.823 41 A HN 0.594 nan 8.150 nan 0.000 0.482 42 K N 0.620 121.000 120.400 -0.033 0.000 1.978 42 K HA 0.012 4.332 4.320 -0.000 0.000 0.214 42 K C 1.887 178.471 176.600 -0.028 0.000 1.049 42 K CA 1.774 58.045 56.287 -0.027 0.000 0.939 42 K CB -1.002 31.485 32.500 -0.021 0.000 0.721 42 K HN 0.160 nan 8.250 nan 0.000 0.441 43 A N 1.370 124.173 122.820 -0.027 0.000 1.908 43 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 43 A C 2.567 180.134 177.584 -0.028 0.000 1.181 43 A CA 2.333 54.355 52.037 -0.025 0.000 0.627 43 A CB -1.279 17.706 19.000 -0.025 0.000 0.818 43 A HN 0.532 nan 8.150 nan 0.000 0.445 44 A N -0.078 122.722 122.820 -0.035 0.000 1.883 44 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 44 A C 2.557 180.118 177.584 -0.038 0.000 1.186 44 A CA 2.430 54.444 52.037 -0.038 0.000 0.624 44 A CB -1.213 17.759 19.000 -0.048 0.000 0.822 44 A HN 1.203 nan 8.150 nan 0.000 0.444 45 A N -0.164 122.632 122.820 -0.039 0.000 1.892 45 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 45 A C 1.898 179.464 177.584 -0.030 0.000 1.188 45 A CA 1.952 53.966 52.037 -0.037 0.000 0.631 45 A CB -0.708 18.271 19.000 -0.036 0.000 0.822 45 A HN 0.683 nan 8.150 nan 0.000 0.447 46 E N -0.600 119.585 120.200 -0.025 0.000 2.033 46 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 46 E C 2.099 178.687 176.600 -0.020 0.000 1.011 46 E CA 1.333 57.721 56.400 -0.020 0.000 0.815 46 E CB -0.281 29.409 29.700 -0.018 0.000 0.755 46 E HN 0.638 nan 8.360 nan 0.000 0.451 47 E N 0.216 120.403 120.200 -0.022 0.000 2.118 47 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 47 E C 2.069 178.655 176.600 -0.023 0.000 0.992 47 E CA 0.924 57.312 56.400 -0.020 0.000 0.804 47 E CB -0.103 29.584 29.700 -0.021 0.000 0.741 47 E HN 0.232 nan 8.360 nan 0.000 0.458 48 A N 1.387 124.190 122.820 -0.028 0.000 1.902 48 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 48 A C 2.415 179.982 177.584 -0.028 0.000 1.181 48 A CA 1.797 53.815 52.037 -0.033 0.000 0.623 48 A CB -0.538 18.437 19.000 -0.041 0.000 0.818 48 A HN 0.294 nan 8.150 nan 0.000 0.443 49 A N 0.020 122.826 122.820 -0.024 0.000 1.940 49 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 49 A C 1.930 179.505 177.584 -0.015 0.000 1.176 49 A CA 1.759 53.784 52.037 -0.019 0.000 0.631 49 A CB -0.433 18.558 19.000 -0.016 0.000 0.814 49 A HN 0.557 nan 8.150 nan 0.000 0.446 50 K N -0.346 120.045 120.400 -0.015 0.000 2.551 50 K HA 0.201 4.521 4.320 -0.000 0.000 0.192 50 K C -0.280 176.313 176.600 -0.012 0.000 1.027 50 K CA 0.043 56.323 56.287 -0.012 0.000 1.059 50 K CB -0.145 32.348 32.500 -0.011 0.000 0.831 50 K HN 0.511 nan 8.250 nan 0.000 0.508 51 I N 1.578 122.139 120.570 -0.015 0.000 2.428 51 I HA 0.085 4.255 4.170 -0.000 0.000 0.289 51 I C 0.329 176.438 176.117 -0.014 0.000 1.019 51 I CA -0.775 60.516 61.300 -0.015 0.000 1.351 51 I CB 1.207 39.195 38.000 -0.021 0.000 1.412 51 I HN 0.010 nan 8.210 nan 0.000 0.513 52 A N 4.778 127.591 122.820 -0.010 0.000 2.476 52 A HA 0.484 4.804 4.320 -0.000 0.000 0.275 52 A C 1.055 178.631 177.584 -0.012 0.000 1.133 52 A CA 0.710 52.742 52.037 -0.009 0.000 0.797 52 A CB -0.517 18.480 19.000 -0.005 0.000 1.081 52 A HN 1.169 nan 8.150 nan 0.000 0.510 53 G N 1.115 109.909 108.800 -0.011 0.000 2.380 53 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.197 53 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.197 53 G C 0.458 175.349 174.900 -0.014 0.000 1.001 53 G CA 0.036 45.128 45.100 -0.013 0.000 0.668 53 G HN 1.980 nan 8.290 nan 0.000 0.483 54 V N 2.616 122.520 119.914 -0.016 0.000 2.381 54 V HA 0.633 4.752 4.120 -0.000 0.000 0.257 54 V C 1.637 177.727 176.094 -0.007 0.000 1.057 54 V CA 0.964 63.254 62.300 -0.017 0.000 1.013 54 V CB 0.389 32.197 31.823 -0.025 0.000 1.069 54 V HN 1.327 nan 8.190 nan 0.000 0.484 55 A N 6.956 129.777 122.820 0.002 0.000 1.908 55 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 55 A C 1.059 178.649 177.584 0.010 0.000 1.181 55 A CA 1.947 53.990 52.037 0.010 0.000 0.627 55 A CB -0.118 18.896 19.000 0.023 0.000 0.818 55 A HN 0.985 nan 8.150 nan 0.000 0.445 56 K N -3.275 117.131 120.400 0.011 0.000 2.578 56 K HA 0.661 4.981 4.320 -0.000 0.000 0.287 56 K C -1.764 174.834 176.600 -0.003 0.000 1.010 56 K CA -0.888 55.404 56.287 0.008 0.000 0.889 56 K CB 1.526 34.039 32.500 0.021 0.000 1.514 56 K HN -0.072 nan 8.250 nan 0.000 0.424 57 V N 1.516 121.424 119.914 -0.009 0.000 2.656 57 V HA 0.484 4.604 4.120 -0.000 0.000 0.307 57 V C -0.848 175.232 176.094 -0.023 0.000 1.051 57 V CA -0.892 61.393 62.300 -0.024 0.000 0.893 57 V CB 1.685 33.491 31.823 -0.028 0.000 0.999 57 V HN 0.602 nan 8.190 nan 0.000 0.426 58 L N 4.063 125.263 121.223 -0.039 0.000 2.346 58 L HA 0.776 5.115 4.340 -0.000 0.000 0.274 58 L C -0.866 175.966 176.870 -0.062 0.000 1.007 58 L CA -0.802 54.013 54.840 -0.041 0.000 0.818 58 L CB 2.215 44.247 42.059 -0.045 0.000 1.284 58 L HN 0.374 nan 8.230 nan 0.000 0.424 59 V N 1.502 121.383 119.914 -0.055 0.000 2.680 59 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 59 V C -0.137 175.912 176.094 -0.074 0.000 1.052 59 V CA -0.559 61.703 62.300 -0.064 0.000 0.908 59 V CB 1.805 33.603 31.823 -0.041 0.000 1.001 59 V HN 0.819 nan 8.190 nan 0.000 0.431 60 A N 2.849 125.606 122.820 -0.105 0.000 3.266 60 A HA 0.494 4.814 4.320 -0.000 0.000 0.310 60 A C -0.257 177.316 177.584 -0.018 0.000 1.066 60 A CA -0.376 51.592 52.037 -0.115 0.000 0.839 60 A CB 0.191 18.970 19.000 -0.369 0.000 1.192 60 A HN 0.848 nan 8.150 nan 0.000 0.496 61 E N 1.912 122.130 120.200 0.031 0.000 1.996 61 E HA 0.328 4.678 4.350 -0.000 0.000 0.280 61 E C -1.254 175.410 176.600 0.106 0.000 1.092 61 E CA -0.132 56.301 56.400 0.054 0.000 0.862 61 E CB 0.488 30.196 29.700 0.014 0.000 1.066 61 E HN 0.527 nan 8.360 nan 0.000 0.396 62 D N 2.865 123.370 120.400 0.175 0.000 2.886 62 D HA 0.161 4.801 4.640 -0.000 0.000 0.216 62 D C 0.341 176.653 176.300 0.021 0.000 1.256 62 D CA -0.231 53.832 54.000 0.105 0.000 0.844 62 D CB 1.790 42.675 40.800 0.142 0.000 1.669 62 D HN 0.422 nan 8.370 nan 0.000 0.513 63 A N 2.845 125.643 122.820 -0.036 0.000 2.032 63 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 63 A C 1.942 179.457 177.584 -0.115 0.000 1.165 63 A CA 1.191 53.193 52.037 -0.057 0.000 0.645 63 A CB -0.313 18.664 19.000 -0.039 0.000 0.807 63 A HN 0.513 nan 8.150 nan 0.000 0.453 64 L N -1.827 119.247 121.223 -0.249 0.000 2.265 64 L HA -0.081 4.259 4.340 -0.000 0.000 0.215 64 L C 1.170 177.726 176.870 -0.522 0.000 1.117 64 L CA 1.611 56.191 54.840 -0.434 0.000 0.782 64 L CB -0.574 41.084 42.059 -0.668 0.000 0.914 64 L HN 0.478 nan 8.230 nan 0.000 0.441 65 Y N -0.882 119.405 120.300 -0.022 0.000 2.555 65 Y HA 0.468 5.018 4.550 -0.000 0.000 0.259 65 Y C 1.481 177.339 175.900 -0.070 0.000 1.179 65 Y CA -0.636 57.443 58.100 -0.035 0.000 1.230 65 Y CB -0.539 37.895 38.460 -0.044 0.000 1.146 65 Y HN 0.065 nan 8.280 nan 0.000 0.526 66 G N -0.577 108.219 108.800 -0.007 0.000 2.404 66 G HA2 0.241 4.201 3.960 -0.000 0.000 0.289 66 G HA3 0.241 4.201 3.960 -0.000 0.000 0.289 66 G C -0.391 174.454 174.900 -0.092 0.000 1.074 66 G CA 0.380 45.407 45.100 -0.122 0.000 1.210 66 G HN 0.804 nan 8.290 nan 0.000 0.434 67 H N 0.086 119.050 119.070 -0.177 0.000 3.620 67 H HA -0.176 4.380 4.556 -0.000 0.000 0.169 67 H C 1.178 176.485 175.328 -0.036 0.000 0.912 67 H CA 0.507 56.456 56.048 -0.165 0.000 1.226 67 H CB -1.398 28.185 29.762 -0.298 0.000 0.963 67 H HN 0.819 nan 8.280 nan 0.000 0.401 68 R N 0.193 120.738 120.500 0.075 0.000 3.059 68 R HA -0.146 4.194 4.340 -0.000 0.000 0.251 68 R C -0.727 175.638 176.300 0.109 0.000 0.886 68 R CA 0.379 56.538 56.100 0.099 0.000 0.634 68 R CB -0.811 29.517 30.300 0.046 0.000 1.282 68 R HN 0.132 nan 8.270 nan 0.000 0.487 69 L N 1.022 122.318 121.223 0.121 0.000 2.462 69 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 69 L C 2.161 179.082 176.870 0.085 0.000 1.166 69 L CA 1.362 56.266 54.840 0.105 0.000 0.880 69 L CB 0.164 42.281 42.059 0.096 0.000 1.142 69 L HN 0.599 nan 8.230 nan 0.000 0.473 70 A N 4.182 127.043 122.820 0.067 0.000 1.929 70 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 70 A C 1.984 179.599 177.584 0.051 0.000 1.211 70 A CA 2.079 54.146 52.037 0.051 0.000 0.657 70 A CB -0.258 18.765 19.000 0.038 0.000 0.827 70 A HN 0.807 nan 8.150 nan 0.000 0.462 71 E N -0.310 119.919 120.200 0.049 0.000 2.012 71 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 71 E C -0.088 176.546 176.600 0.057 0.000 1.007 71 E CA 1.989 58.414 56.400 0.043 0.000 0.816 71 E CB -1.413 28.306 29.700 0.031 0.000 0.762 71 E HN 0.516 nan 8.360 nan 0.000 0.451 72 P HA -0.080 nan 4.420 nan 0.000 0.213 72 P C 1.250 178.682 177.300 0.220 0.000 1.170 72 P CA 1.766 64.923 63.100 0.095 0.000 0.893 72 P CB -0.116 31.587 31.700 0.004 0.000 0.784 73 T N -0.031 114.666 114.554 0.237 0.000 2.665 73 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 73 T C 1.904 176.647 174.700 0.072 0.000 1.035 73 T CA 1.938 64.144 62.100 0.178 0.000 1.151 73 T CB -1.176 67.758 68.868 0.110 0.000 0.862 73 T HN 0.068 nan 8.240 nan 0.000 0.438 74 A N 1.123 123.977 122.820 0.056 0.000 2.019 74 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 74 A C 2.578 180.180 177.584 0.031 0.000 1.164 74 A CA 1.730 53.782 52.037 0.026 0.000 0.644 74 A CB -0.884 18.129 19.000 0.022 0.000 0.805 74 A HN 0.534 nan 8.150 nan 0.000 0.449 75 A N -0.362 122.493 122.820 0.059 0.000 1.929 75 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 75 A C 2.136 179.755 177.584 0.058 0.000 1.176 75 A CA 1.197 53.269 52.037 0.058 0.000 0.628 75 A CB -0.527 18.516 19.000 0.072 0.000 0.816 75 A HN 0.519 nan 8.150 nan 0.000 0.444 76 L N 0.006 121.275 121.223 0.076 0.000 1.956 76 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 76 L C 2.495 179.351 176.870 -0.022 0.000 1.073 76 L CA 2.170 57.022 54.840 0.020 0.000 0.762 76 L CB -0.431 41.571 42.059 -0.095 0.000 0.889 76 L HN 0.454 nan 8.230 nan 0.000 0.433 77 I N -0.877 119.665 120.570 -0.046 0.000 2.151 77 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 77 I C 2.497 178.602 176.117 -0.019 0.000 1.080 77 I CA 1.450 62.715 61.300 -0.059 0.000 1.339 77 I CB -0.582 37.372 38.000 -0.077 0.000 1.039 77 I HN 0.160 nan 8.210 nan 0.000 0.409 78 V N 1.373 121.286 119.914 -0.001 0.000 2.332 78 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 78 V C 2.635 178.746 176.094 0.029 0.000 1.055 78 V CA 2.282 64.591 62.300 0.015 0.000 1.038 78 V CB -1.473 30.360 31.823 0.016 0.000 0.651 78 V HN 0.618 nan 8.190 nan 0.000 0.450 79 G N -0.659 108.159 108.800 0.029 0.000 2.479 79 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 79 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 79 G C 1.285 176.213 174.900 0.047 0.000 1.115 79 G CA 0.843 45.965 45.100 0.035 0.000 0.757 79 G HN 0.460 nan 8.290 nan 0.000 0.560 80 L N 0.139 121.399 121.223 0.061 0.000 2.556 80 L HA 0.434 4.774 4.340 -0.000 0.000 0.226 80 L C 2.827 179.828 176.870 0.217 0.000 1.089 80 L CA 0.601 55.516 54.840 0.124 0.000 0.864 80 L CB -0.305 41.824 42.059 0.118 0.000 1.067 80 L HN 0.171 nan 8.230 nan 0.000 0.477 81 A N 0.224 123.135 122.820 0.152 0.000 2.139 81 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 81 A C 2.375 180.053 177.584 0.158 0.000 1.159 81 A CA 1.573 53.720 52.037 0.183 0.000 0.662 81 A CB -1.130 17.918 19.000 0.080 0.000 0.796 81 A HN 0.421 nan 8.150 nan 0.000 0.463 82 G N -0.117 108.735 108.800 0.087 0.000 2.450 82 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 82 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 82 G C 0.945 175.817 174.900 -0.047 0.000 1.130 82 G CA 1.102 46.214 45.100 0.020 0.000 0.760 82 G HN 0.663 nan 8.290 nan 0.000 0.557 83 D N -1.097 119.212 120.400 -0.152 0.000 2.340 83 D HA 0.131 4.771 4.640 -0.000 0.000 0.217 83 D C -0.542 175.383 176.300 -0.624 0.000 1.081 83 D CA 0.139 53.891 54.000 -0.412 0.000 0.842 83 D CB 0.389 40.834 40.800 -0.592 0.000 0.934 83 D HN 0.349 nan 8.370 nan 0.000 0.511 84 Y N 0.318 120.624 120.300 0.011 0.000 2.425 84 Y HA 0.140 4.690 4.550 -0.000 0.000 0.344 84 Y C 1.270 177.180 175.900 0.017 0.000 0.969 84 Y CA -0.942 57.173 58.100 0.026 0.000 1.052 84 Y CB 1.980 40.452 38.460 0.019 0.000 1.215 84 Y HN -0.235 nan 8.280 nan 0.000 0.451 85 S N -0.456 115.353 115.700 0.181 0.000 2.511 85 S HA 0.226 4.696 4.470 -0.000 0.000 0.214 85 S C -0.317 174.188 174.600 -0.159 0.000 0.997 85 S CA 0.157 58.373 58.200 0.027 0.000 0.908 85 S CB -0.268 62.960 63.200 0.046 0.000 0.803 85 S HN 0.746 nan 8.310 nan 0.000 0.504 86 H N 0.027 119.225 119.070 0.215 0.000 2.782 86 H HA 0.647 5.203 4.556 -0.000 0.000 0.347 86 H C -1.212 174.146 175.328 0.049 0.000 1.038 86 H CA -0.537 55.649 56.048 0.229 0.000 1.255 86 H CB 1.517 31.467 29.762 0.313 0.000 1.623 86 H HN 0.187 nan 8.280 nan 0.000 0.525 87 I N 2.532 123.092 120.570 -0.017 0.000 2.466 87 I HA 0.733 4.903 4.170 -0.000 0.000 0.289 87 I C -0.391 175.434 176.117 -0.487 0.000 1.026 87 I CA -0.585 60.592 61.300 -0.205 0.000 1.078 87 I CB 1.671 39.585 38.000 -0.143 0.000 1.249 87 I HN 0.670 nan 8.210 nan 0.000 0.429 88 A N 4.655 127.160 122.820 -0.526 0.000 2.567 88 A HA 1.048 5.368 4.320 -0.000 0.000 0.289 88 A C -1.485 175.875 177.584 -0.373 0.000 1.177 88 A CA -0.401 51.215 52.037 -0.701 0.000 0.694 88 A CB 2.055 20.407 19.000 -1.081 0.000 1.292 88 A HN 1.011 nan 8.150 nan 0.000 0.425 89 A N -0.400 122.245 122.820 -0.291 0.000 2.567 89 A HA 0.809 5.129 4.320 -0.000 0.000 0.291 89 A C -3.312 174.212 177.584 -0.101 0.000 1.048 89 A CA -0.987 50.949 52.037 -0.168 0.000 0.661 89 A CB 0.912 19.828 19.000 -0.140 0.000 1.288 89 A HN 0.651 nan 8.150 nan 0.000 0.424 90 P HA 0.366 nan 4.420 nan 0.000 0.275 90 P C 0.084 177.385 177.300 0.002 0.000 1.227 90 P CA 0.315 63.407 63.100 -0.014 0.000 0.781 90 P CB 1.092 32.786 31.700 -0.010 0.000 0.906 91 A N 3.170 126.010 122.820 0.034 0.000 3.051 91 A HA 0.297 4.617 4.320 -0.000 0.000 0.275 91 A C 0.899 178.500 177.584 0.028 0.000 1.900 91 A CA 0.173 52.231 52.037 0.035 0.000 1.496 91 A CB -1.526 17.508 19.000 0.057 0.000 1.013 91 A HN 0.617 nan 8.150 nan 0.000 0.611 92 T N -2.617 111.947 114.554 0.016 0.000 2.949 92 T HA 0.495 4.845 4.350 -0.000 0.000 0.287 92 T C 1.470 176.181 174.700 0.019 0.000 1.034 92 T CA 0.085 62.197 62.100 0.020 0.000 1.018 92 T CB 0.948 69.825 68.868 0.014 0.000 1.135 92 T HN 0.652 nan 8.240 nan 0.000 0.532 93 T N -1.029 113.541 114.554 0.026 0.000 2.665 93 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 93 T C 1.326 176.041 174.700 0.024 0.000 1.035 93 T CA 1.763 63.879 62.100 0.028 0.000 1.151 93 T CB -0.956 67.935 68.868 0.038 0.000 0.862 93 T HN 0.587 nan 8.240 nan 0.000 0.438 94 D N 1.918 122.331 120.400 0.023 0.000 2.149 94 D HA 0.022 4.662 4.640 -0.000 0.000 0.198 94 D C 2.391 178.692 176.300 0.003 0.000 0.990 94 D CA 1.514 55.524 54.000 0.018 0.000 0.839 94 D CB -0.618 40.188 40.800 0.010 0.000 0.948 94 D HN 0.612 nan 8.370 nan 0.000 0.460 95 A N 0.310 123.126 122.820 -0.007 0.000 1.930 95 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 95 A C 2.014 179.590 177.584 -0.013 0.000 1.176 95 A CA 0.960 52.983 52.037 -0.022 0.000 0.632 95 A CB -0.177 18.804 19.000 -0.031 0.000 0.819 95 A HN 0.093 nan 8.150 nan 0.000 0.445 96 K N -0.115 120.285 120.400 -0.000 0.000 2.148 96 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 96 K C 1.939 178.542 176.600 0.005 0.000 1.050 96 K CA 1.262 57.552 56.287 0.004 0.000 0.942 96 K CB -0.216 32.290 32.500 0.011 0.000 0.724 96 K HN 0.653 nan 8.250 nan 0.000 0.446 97 N N 0.456 119.162 118.700 0.010 0.000 2.135 97 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 97 N C 1.817 177.333 175.510 0.011 0.000 1.027 97 N CA 0.982 54.040 53.050 0.015 0.000 0.849 97 N CB 0.248 38.751 38.487 0.026 0.000 1.002 97 N HN 0.019 nan 8.380 nan 0.000 0.425 98 V N 0.691 120.607 119.914 0.005 0.000 2.825 98 V HA -0.019 4.101 4.120 -0.000 0.000 0.246 98 V C 2.169 178.254 176.094 -0.014 0.000 1.068 98 V CA 0.510 62.810 62.300 -0.000 0.000 1.088 98 V CB -0.209 31.614 31.823 -0.000 0.000 0.733 98 V HN 0.231 nan 8.190 nan 0.000 0.468 99 M N 0.771 120.356 119.600 -0.025 0.000 2.065 99 M HA -0.067 4.413 4.480 -0.000 0.000 0.259 99 M C 0.216 176.503 176.300 -0.022 0.000 1.069 99 M CA 2.250 57.528 55.300 -0.036 0.000 1.110 99 M CB -2.809 29.762 32.600 -0.048 0.000 1.328 99 M HN 0.307 nan 8.290 nan 0.000 0.405 100 P HA -0.135 nan 4.420 nan 0.000 0.216 100 P C 1.631 178.928 177.300 -0.004 0.000 1.150 100 P CA 1.313 64.409 63.100 -0.006 0.000 0.837 100 P CB -0.233 31.465 31.700 -0.003 0.000 0.786 101 R N -0.098 120.401 120.500 -0.002 0.000 2.073 101 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 101 R C 1.927 178.227 176.300 -0.000 0.000 1.134 101 R CA 1.510 57.611 56.100 0.002 0.000 0.952 101 R CB -0.971 29.333 30.300 0.007 0.000 0.850 101 R HN -0.020 nan 8.270 nan 0.000 0.433 102 V N 1.190 121.101 119.914 -0.006 0.000 2.255 102 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 102 V C 2.515 178.605 176.094 -0.007 0.000 1.051 102 V CA 2.069 64.363 62.300 -0.009 0.000 1.018 102 V CB -0.870 30.938 31.823 -0.024 0.000 0.641 102 V HN 0.596 nan 8.190 nan 0.000 0.445 103 A N -0.129 122.686 122.820 -0.009 0.000 1.908 103 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 103 A C 2.417 180.001 177.584 -0.001 0.000 1.181 103 A CA 2.390 54.424 52.037 -0.005 0.000 0.627 103 A CB -0.863 18.135 19.000 -0.004 0.000 0.818 103 A HN 0.621 nan 8.150 nan 0.000 0.445 104 A N -0.497 122.323 122.820 -0.000 0.000 1.933 104 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 104 A C 2.156 179.742 177.584 0.004 0.000 1.175 104 A CA 1.495 53.533 52.037 0.002 0.000 0.628 104 A CB -0.587 18.414 19.000 0.002 0.000 0.814 104 A HN 0.473 nan 8.150 nan 0.000 0.444 105 L N -0.813 120.413 121.223 0.004 0.000 2.083 105 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 105 L C 2.033 178.908 176.870 0.007 0.000 1.083 105 L CA 0.995 55.839 54.840 0.007 0.000 0.752 105 L CB -0.334 41.730 42.059 0.008 0.000 0.899 105 L HN 0.341 nan 8.230 nan 0.000 0.433 106 L N -0.790 120.437 121.223 0.006 0.000 2.591 106 L HA 0.009 4.349 4.340 -0.000 0.000 0.228 106 L C 0.254 177.128 176.870 0.006 0.000 1.133 106 L CA -0.109 54.735 54.840 0.007 0.000 0.880 106 L CB -0.380 41.683 42.059 0.008 0.000 1.033 106 L HN 0.239 nan 8.230 nan 0.000 0.450 107 D N 0.652 121.055 120.400 0.005 0.000 2.697 107 D HA -0.187 4.453 4.640 -0.000 0.000 0.238 107 D C -0.690 175.613 176.300 0.004 0.000 1.152 107 D CA 0.571 54.574 54.000 0.004 0.000 0.666 107 D CB -0.602 40.201 40.800 0.005 0.000 1.037 107 D HN 0.051 nan 8.370 nan 0.000 0.423 108 V N 1.616 121.532 119.914 0.003 0.000 2.971 108 V HA 0.568 4.688 4.120 -0.000 0.000 0.309 108 V C 0.334 176.428 176.094 -0.000 0.000 1.130 108 V CA -1.047 61.254 62.300 0.002 0.000 0.964 108 V CB 1.910 33.734 31.823 0.003 0.000 1.029 108 V HN 0.202 nan 8.190 nan 0.000 0.427 109 M N 3.343 122.942 119.600 -0.003 0.000 1.868 109 M HA 0.404 4.884 4.480 -0.000 0.000 0.227 109 M C -0.314 175.980 176.300 -0.010 0.000 1.334 109 M CA 0.423 55.719 55.300 -0.007 0.000 0.974 109 M CB 1.004 33.597 32.600 -0.011 0.000 1.303 109 M HN 0.597 nan 8.290 nan 0.000 0.446 110 V N 1.824 121.729 119.914 -0.014 0.000 2.841 110 V HA 0.427 4.547 4.120 -0.000 0.000 0.310 110 V C -1.407 174.671 176.094 -0.027 0.000 1.090 110 V CA -0.887 61.407 62.300 -0.008 0.000 0.930 110 V CB 2.391 34.214 31.823 -0.000 0.000 1.014 110 V HN 0.494 nan 8.190 nan 0.000 0.425 111 L N 5.196 126.400 121.223 -0.031 0.000 2.283 111 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 111 L C 0.270 177.151 176.870 0.017 0.000 1.033 111 L CA 0.158 54.950 54.840 -0.080 0.000 0.848 111 L CB 0.932 42.791 42.059 -0.332 0.000 1.226 111 L HN 0.644 nan 8.230 nan 0.000 0.429 112 S N 2.609 118.319 115.700 0.017 0.000 2.525 112 S HA 0.267 4.737 4.470 -0.000 0.000 0.278 112 S C -0.059 174.574 174.600 0.054 0.000 1.234 112 S CA -0.479 57.744 58.200 0.039 0.000 1.058 112 S CB 0.923 64.135 63.200 0.019 0.000 0.983 112 S HN 0.598 nan 8.310 nan 0.000 0.495 113 D N 0.938 121.385 120.400 0.078 0.000 2.746 113 D HA -0.128 4.512 4.640 -0.000 0.000 0.241 113 D C -0.583 175.788 176.300 0.119 0.000 1.140 113 D CA 0.333 54.389 54.000 0.093 0.000 0.707 113 D CB -1.051 39.785 40.800 0.059 0.000 1.034 113 D HN 0.275 nan 8.370 nan 0.000 0.423 114 V N 1.638 121.658 119.914 0.176 0.000 2.485 114 V HA 0.025 4.145 4.120 -0.000 0.000 0.287 114 V C 1.816 178.068 176.094 0.263 0.000 1.022 114 V CA 1.129 63.558 62.300 0.214 0.000 1.067 114 V CB 1.427 33.414 31.823 0.274 0.000 0.967 114 V HN 0.465 nan 8.190 nan 0.000 0.479 115 S N 3.375 119.171 115.700 0.161 0.000 2.517 115 S HA 0.540 5.010 4.470 -0.000 0.000 0.214 115 S C 0.506 175.098 174.600 -0.012 0.000 0.991 115 S CA 0.293 58.517 58.200 0.041 0.000 0.906 115 S CB 0.447 63.636 63.200 -0.019 0.000 0.789 115 S HN 1.218 nan 8.310 nan 0.000 0.513 116 A N 0.747 123.661 122.820 0.155 0.000 2.555 116 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 116 A C -1.285 176.408 177.584 0.181 0.000 1.060 116 A CA -0.733 51.400 52.037 0.160 0.000 0.710 116 A CB 0.736 19.755 19.000 0.032 0.000 1.282 116 A HN 0.344 nan 8.150 nan 0.000 0.399 117 I N 4.045 124.712 120.570 0.162 0.000 2.337 117 I HA 0.183 4.353 4.170 -0.000 0.000 0.285 117 I C 0.781 176.807 176.117 -0.152 0.000 1.041 117 I CA -0.313 60.953 61.300 -0.057 0.000 1.199 117 I CB 1.170 39.163 38.000 -0.012 0.000 1.370 117 I HN 0.713 nan 8.210 nan 0.000 0.470 118 L N 4.638 125.720 121.223 -0.235 0.000 2.291 118 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 118 L C 0.274 177.022 176.870 -0.205 0.000 1.120 118 L CA 0.974 55.709 54.840 -0.175 0.000 0.799 118 L CB -0.657 41.316 42.059 -0.143 0.000 0.925 118 L HN 0.764 nan 8.230 nan 0.000 0.446 119 D N -3.983 116.215 120.400 -0.336 0.000 3.522 119 D HA 0.087 4.727 4.640 -0.000 0.000 0.363 119 D C 0.381 176.465 176.300 -0.359 0.000 1.509 119 D CA 0.001 53.841 54.000 -0.268 0.000 0.907 119 D CB 0.313 41.014 40.800 -0.166 0.000 1.485 119 D HN -0.217 nan 8.370 nan 0.000 0.560 120 A N -0.674 122.034 122.820 -0.186 0.000 2.172 120 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 120 A C 0.751 178.407 177.584 0.119 0.000 1.154 120 A CA 2.232 54.248 52.037 -0.034 0.000 0.701 120 A CB -0.827 18.233 19.000 0.100 0.000 0.789 120 A HN 0.605 nan 8.150 nan 0.000 0.465 121 D N -4.391 115.932 120.400 -0.130 0.000 2.480 121 D HA 0.089 4.729 4.640 -0.000 0.000 0.276 121 D C -0.078 176.177 176.300 -0.075 0.000 1.294 121 D CA 0.146 54.179 54.000 0.055 0.000 0.829 121 D CB -0.557 40.321 40.800 0.129 0.000 1.242 121 D HN -0.006 nan 8.370 nan 0.000 0.513 122 T N 0.737 115.038 114.554 -0.422 0.000 2.771 122 T HA 0.622 4.972 4.350 -0.000 0.000 0.281 122 T C -0.944 173.431 174.700 -0.542 0.000 0.982 122 T CA -0.237 61.713 62.100 -0.250 0.000 0.978 122 T CB 0.802 69.574 68.868 -0.160 0.000 0.930 122 T HN -0.053 nan 8.240 nan 0.000 0.447 123 F N 0.716 120.628 119.950 -0.064 0.000 2.620 123 F HA 0.533 5.059 4.527 -0.000 0.000 0.320 123 F C 0.455 176.234 175.800 -0.035 0.000 1.069 123 F CA -1.192 56.763 58.000 -0.075 0.000 0.953 123 F CB 1.773 40.686 39.000 -0.145 0.000 1.322 123 F HN 0.373 nan 8.300 nan 0.000 0.479 124 E N 1.256 121.563 120.200 0.179 0.000 2.222 124 E HA 0.637 4.987 4.350 -0.000 0.000 0.267 124 E C -1.128 175.535 176.600 0.105 0.000 0.884 124 E CA -1.075 55.387 56.400 0.103 0.000 0.764 124 E CB 2.839 32.572 29.700 0.056 0.000 1.169 124 E HN 0.630 nan 8.360 nan 0.000 0.413 125 R N 1.473 122.018 120.500 0.076 0.000 2.584 125 R HA 0.481 4.821 4.340 -0.000 0.000 0.276 125 R C -3.067 173.265 176.300 0.052 0.000 1.046 125 R CA -2.053 54.086 56.100 0.065 0.000 0.906 125 R CB 1.734 32.069 30.300 0.059 0.000 1.215 125 R HN 0.194 nan 8.270 nan 0.000 0.449 126 P HA 0.210 nan 4.420 nan 0.000 0.280 126 P C -0.347 176.986 177.300 0.055 0.000 1.244 126 P CA -0.254 62.873 63.100 0.045 0.000 0.784 126 P CB 1.055 32.771 31.700 0.028 0.000 0.913 127 I N -1.074 119.552 120.570 0.093 0.000 3.206 127 I HA 0.462 4.631 4.170 -0.000 0.000 0.313 127 I C -0.493 175.745 176.117 0.202 0.000 1.103 127 I CA -1.623 59.747 61.300 0.118 0.000 0.985 127 I CB 1.149 39.265 38.000 0.193 0.000 1.240 127 I HN 0.185 nan 8.210 nan 0.000 0.464 128 Y N 2.562 122.863 120.300 0.002 0.000 3.078 128 Y HA -0.151 4.399 4.550 -0.000 0.000 0.202 128 Y C 1.159 177.059 175.900 -0.001 0.000 1.322 128 Y CA 0.988 59.089 58.100 0.002 0.000 1.118 128 Y CB -1.763 36.697 38.460 0.001 0.000 1.343 128 Y HN 1.090 nan 8.280 nan 0.000 0.499 129 A N -0.986 121.865 122.820 0.051 0.000 2.799 129 A HA 0.021 4.341 4.320 -0.000 0.000 0.287 129 A C 2.012 179.622 177.584 0.042 0.000 1.484 129 A CA 1.838 53.896 52.037 0.035 0.000 0.813 129 A CB -1.677 17.344 19.000 0.036 0.000 1.009 129 A HN 2.569 nan 8.150 nan 0.000 0.545 130 G N -1.856 106.977 108.800 0.055 0.000 2.136 130 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.242 130 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.242 130 G C 0.356 175.281 174.900 0.042 0.000 0.989 130 G CA 0.700 45.823 45.100 0.039 0.000 0.682 130 G HN 0.948 nan 8.290 nan 0.000 0.522 131 N N 0.381 119.125 118.700 0.073 0.000 2.353 131 N HA 0.424 5.163 4.740 -0.000 0.000 0.185 131 N C 0.834 176.357 175.510 0.022 0.000 1.098 131 N CA 1.132 54.208 53.050 0.044 0.000 0.872 131 N CB 0.566 39.084 38.487 0.052 0.000 0.970 131 N HN 1.100 nan 8.380 nan 0.000 0.467 132 A N 0.265 123.114 122.820 0.049 0.000 2.572 132 A HA 0.646 4.966 4.320 -0.000 0.000 0.295 132 A C -1.416 176.195 177.584 0.046 0.000 1.072 132 A CA -0.543 51.509 52.037 0.025 0.000 0.691 132 A CB 1.556 20.556 19.000 -0.000 0.000 1.291 132 A HN -0.055 nan 8.150 nan 0.000 0.404 133 I N 1.931 122.517 120.570 0.027 0.000 2.389 133 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 133 I C -0.009 176.129 176.117 0.035 0.000 0.999 133 I CA -0.131 61.187 61.300 0.030 0.000 1.129 133 I CB 1.311 39.319 38.000 0.013 0.000 1.288 133 I HN 0.938 nan 8.210 nan 0.000 0.444 134 Q N 5.744 125.574 119.800 0.050 0.000 2.256 134 Q HA 0.695 5.035 4.340 -0.000 0.000 0.257 134 Q C -1.606 174.424 176.000 0.050 0.000 0.936 134 Q CA -0.749 55.084 55.803 0.050 0.000 0.903 134 Q CB 2.421 31.197 28.738 0.064 0.000 1.263 134 Q HN 0.387 nan 8.270 nan 0.000 0.440 135 V N 3.834 123.774 119.914 0.043 0.000 2.328 135 V HA 0.407 4.527 4.120 -0.000 0.000 0.278 135 V C 0.153 176.280 176.094 0.056 0.000 1.021 135 V CA -0.665 61.663 62.300 0.047 0.000 0.838 135 V CB 0.789 32.627 31.823 0.025 0.000 0.999 135 V HN 0.712 nan 8.190 nan 0.000 0.447 136 V N 2.390 122.356 119.914 0.086 0.000 2.881 136 V HA 0.854 4.974 4.120 -0.000 0.000 0.316 136 V C -0.537 175.632 176.094 0.126 0.000 1.070 136 V CA -1.150 61.205 62.300 0.091 0.000 0.976 136 V CB 1.984 33.858 31.823 0.084 0.000 1.038 136 V HN 0.782 nan 8.190 nan 0.000 0.446 137 K N 1.528 121.989 120.400 0.103 0.000 2.545 137 K HA 0.559 4.879 4.320 -0.000 0.000 0.252 137 K C -0.598 176.067 176.600 0.108 0.000 0.948 137 K CA -0.109 56.243 56.287 0.110 0.000 0.827 137 K CB 1.781 34.315 32.500 0.058 0.000 1.128 137 K HN 0.977 nan 8.250 nan 0.000 0.429 138 S N 3.417 119.210 115.700 0.156 0.000 2.499 138 S HA 0.194 4.664 4.470 -0.000 0.000 0.275 138 S C 0.262 174.908 174.600 0.077 0.000 1.257 138 S CA -0.359 57.899 58.200 0.097 0.000 1.050 138 S CB 0.487 63.744 63.200 0.094 0.000 0.937 138 S HN 0.694 nan 8.310 nan 0.000 0.490 139 K N 2.649 123.077 120.400 0.047 0.000 2.404 139 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 139 K C -0.096 176.521 176.600 0.029 0.000 1.023 139 K CA -0.071 56.238 56.287 0.036 0.000 1.094 139 K CB 0.098 32.614 32.500 0.026 0.000 0.841 139 K HN 0.600 nan 8.250 nan 0.000 0.523 140 D N 0.738 121.155 120.400 0.028 0.000 2.378 140 D HA -0.009 4.630 4.640 -0.000 0.000 0.238 140 D C 1.021 177.328 176.300 0.012 0.000 1.180 140 D CA 0.170 54.179 54.000 0.016 0.000 0.895 140 D CB 1.155 41.961 40.800 0.009 0.000 1.192 140 D HN 0.065 nan 8.370 nan 0.000 0.438 141 A N 1.958 124.780 122.820 0.004 0.000 1.975 141 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 141 A C 0.742 178.313 177.584 -0.021 0.000 1.170 141 A CA 1.097 53.133 52.037 -0.002 0.000 0.656 141 A CB 0.210 19.211 19.000 0.002 0.000 0.821 141 A HN 0.392 nan 8.150 nan 0.000 0.449 142 K N 0.404 120.791 120.400 -0.023 0.000 2.376 142 K HA 0.429 4.749 4.320 -0.000 0.000 0.257 142 K C -1.561 175.019 176.600 -0.033 0.000 0.939 142 K CA -0.680 55.581 56.287 -0.043 0.000 0.809 142 K CB 1.804 34.300 32.500 -0.007 0.000 1.121 142 K HN -0.084 nan 8.250 nan 0.000 0.425 143 K N 2.141 122.499 120.400 -0.071 0.000 2.266 143 K HA 0.223 4.543 4.320 -0.000 0.000 0.274 143 K C -0.645 176.133 176.600 0.296 0.000 1.090 143 K CA -0.323 56.012 56.287 0.081 0.000 0.925 143 K CB 1.030 33.609 32.500 0.132 0.000 1.225 143 K HN 0.239 nan 8.250 nan 0.000 0.458 144 V N 5.445 125.466 119.914 0.179 0.000 2.439 144 V HA 0.627 4.747 4.120 -0.000 0.000 0.282 144 V C -0.370 175.854 176.094 0.216 0.000 1.039 144 V CA -0.569 61.785 62.300 0.091 0.000 0.913 144 V CB -0.079 31.747 31.823 0.005 0.000 0.983 144 V HN 0.658 nan 8.190 nan 0.000 0.460 145 F N 1.042 120.933 119.950 -0.098 0.000 2.807 145 F HA 0.743 5.270 4.527 -0.000 0.000 0.316 145 F C -0.519 175.245 175.800 -0.061 0.000 1.162 145 F CA -0.956 56.974 58.000 -0.117 0.000 0.910 145 F CB 1.592 40.457 39.000 -0.225 0.000 1.314 145 F HN 0.464 nan 8.300 nan 0.000 0.454 146 T N 0.715 115.349 114.554 0.132 0.000 2.856 146 T HA 0.760 5.110 4.350 -0.000 0.000 0.283 146 T C -0.940 173.866 174.700 0.176 0.000 1.008 146 T CA -0.704 61.429 62.100 0.056 0.000 0.997 146 T CB 1.260 70.151 68.868 0.038 0.000 0.992 146 T HN 0.677 nan 8.240 nan 0.000 0.454 147 I N 2.872 123.521 120.570 0.132 0.000 2.385 147 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 147 I C 0.855 177.096 176.117 0.206 0.000 0.988 147 I CA -0.763 60.663 61.300 0.210 0.000 1.265 147 I CB 1.349 39.409 38.000 0.101 0.000 1.388 147 I HN 0.817 nan 8.210 nan 0.000 0.480 148 R N 4.216 124.885 120.500 0.280 0.000 2.608 148 R HA 0.105 4.445 4.340 -0.000 0.000 0.277 148 R C 1.334 177.799 176.300 0.275 0.000 1.341 148 R CA 0.075 56.297 56.100 0.202 0.000 1.199 148 R CB 0.218 30.601 30.300 0.139 0.000 1.156 148 R HN 0.869 nan 8.270 nan 0.000 0.558 149 T N 0.193 114.886 114.554 0.231 0.000 2.721 149 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 149 T C 1.861 176.678 174.700 0.195 0.000 1.038 149 T CA 1.388 63.640 62.100 0.253 0.000 1.145 149 T CB -0.202 68.747 68.868 0.136 0.000 0.858 149 T HN 0.505 nan 8.240 nan 0.000 0.459 150 A N 1.151 124.034 122.820 0.104 0.000 2.194 150 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 150 A C 2.433 180.011 177.584 -0.008 0.000 1.162 150 A CA 1.663 53.728 52.037 0.046 0.000 0.674 150 A CB -0.781 18.233 19.000 0.023 0.000 0.789 150 A HN 0.593 nan 8.150 nan 0.000 0.470 151 S N -1.630 114.031 115.700 -0.065 0.000 2.540 151 S HA 0.418 4.888 4.470 -0.000 0.000 0.218 151 S C -0.194 174.100 174.600 -0.509 0.000 0.977 151 S CA -0.241 57.779 58.200 -0.300 0.000 0.918 151 S CB -0.099 62.833 63.200 -0.446 0.000 0.806 151 S HN 0.425 nan 8.310 nan 0.000 0.496 152 F N 1.306 121.270 119.950 0.024 0.000 2.639 152 F HA 0.502 5.029 4.527 -0.000 0.000 0.339 152 F C 0.021 175.832 175.800 0.018 0.000 1.071 152 F CA -1.368 56.645 58.000 0.023 0.000 0.994 152 F CB 0.898 39.916 39.000 0.030 0.000 1.341 152 F HN -0.154 nan 8.300 nan 0.000 0.498 153 D N 0.416 120.962 120.400 0.244 0.000 2.256 153 D HA 0.386 5.026 4.640 -0.000 0.000 0.246 153 D C -0.476 175.888 176.300 0.107 0.000 1.042 153 D CA -0.345 53.732 54.000 0.129 0.000 0.841 153 D CB 2.067 42.922 40.800 0.091 0.000 1.223 153 D HN 0.599 nan 8.370 nan 0.000 0.470 154 A N 1.813 124.675 122.820 0.070 0.000 3.065 154 A HA 0.357 4.677 4.320 -0.000 0.000 0.262 154 A C 0.704 178.305 177.584 0.029 0.000 1.901 154 A CA -0.312 51.751 52.037 0.043 0.000 1.475 154 A CB -0.901 18.118 19.000 0.032 0.000 0.984 154 A HN 0.517 nan 8.150 nan 0.000 0.618 155 A N 1.037 123.874 122.820 0.030 0.000 2.505 155 A HA 0.543 4.863 4.320 -0.000 0.000 0.271 155 A C 0.920 178.507 177.584 0.005 0.000 1.112 155 A CA 0.714 52.762 52.037 0.019 0.000 0.781 155 A CB -0.397 18.615 19.000 0.020 0.000 1.059 155 A HN 1.536 nan 8.150 nan 0.000 0.508 156 G N 1.094 109.896 108.800 0.004 0.000 2.650 156 G HA2 0.575 4.535 3.960 -0.000 0.000 0.310 156 G HA3 0.575 4.535 3.960 -0.000 0.000 0.310 156 G C -0.848 174.051 174.900 -0.001 0.000 1.270 156 G CA -0.230 44.869 45.100 -0.002 0.000 0.810 156 G HN 0.853 nan 8.290 nan 0.000 0.493 157 E N -1.667 118.531 120.200 -0.004 0.000 7.284 157 E HA 0.023 4.373 4.350 -0.000 0.000 0.335 157 E C 0.701 177.300 176.600 -0.003 0.000 0.856 157 E CA 1.302 57.700 56.400 -0.003 0.000 1.267 157 E CB -1.037 28.662 29.700 -0.001 0.000 0.931 157 E HN 2.254 nan 8.360 nan 0.000 0.275 158 G N 1.422 110.220 108.800 -0.004 0.000 2.485 158 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.181 158 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.181 158 G C 0.485 175.383 174.900 -0.004 0.000 0.999 158 G CA -0.076 45.022 45.100 -0.003 0.000 0.721 158 G HN 0.977 nan 8.290 nan 0.000 0.486 159 G N 1.035 109.831 108.800 -0.006 0.000 2.353 159 G HA2 0.448 4.408 3.960 -0.000 0.000 0.239 159 G HA3 0.448 4.408 3.960 -0.000 0.000 0.239 159 G C 1.066 175.962 174.900 -0.006 0.000 1.295 159 G CA 1.084 46.180 45.100 -0.007 0.000 0.884 159 G HN 1.226 nan 8.290 nan 0.000 0.537 160 T N -0.047 114.504 114.554 -0.005 0.000 3.722 160 T HA 0.353 4.703 4.350 -0.000 0.000 0.247 160 T C 1.475 176.172 174.700 -0.005 0.000 1.004 160 T CA 0.688 62.785 62.100 -0.004 0.000 0.947 160 T CB -0.501 68.366 68.868 -0.003 0.000 1.114 160 T HN 2.017 nan 8.240 nan 0.000 0.633 161 A N 1.975 124.791 122.820 -0.007 0.000 2.596 161 A HA -0.131 4.189 4.320 -0.000 0.000 0.300 161 A C -0.039 177.541 177.584 -0.007 0.000 1.495 161 A CA 0.413 52.445 52.037 -0.008 0.000 0.769 161 A CB -2.137 16.859 19.000 -0.007 0.000 1.047 161 A HN 0.588 nan 8.150 nan 0.000 0.436 162 P HA -0.229 nan 4.420 nan 0.000 0.224 162 P C 0.877 178.175 177.300 -0.003 0.000 0.837 162 P CA 2.520 65.618 63.100 -0.004 0.000 1.060 162 P CB -0.060 31.638 31.700 -0.004 0.000 0.717 163 V N -5.077 114.834 119.914 -0.004 0.000 2.934 163 V HA 0.287 4.407 4.120 -0.000 0.000 0.256 163 V C -1.828 174.262 176.094 -0.006 0.000 1.791 163 V CA -0.294 62.004 62.300 -0.003 0.000 0.927 163 V CB 1.946 33.769 31.823 0.000 0.000 1.354 163 V HN 0.192 nan 8.190 nan 0.000 0.455 164 T N 6.235 120.785 114.554 -0.007 0.000 2.963 164 T HA 0.584 4.934 4.350 -0.000 0.000 0.328 164 T C -0.646 174.049 174.700 -0.009 0.000 1.048 164 T CA -0.421 61.673 62.100 -0.011 0.000 1.033 164 T CB 0.931 69.791 68.868 -0.014 0.000 1.010 164 T HN 0.905 nan 8.240 nan 0.000 0.469 165 E N 2.214 122.409 120.200 -0.008 0.000 2.568 165 E HA 0.743 5.093 4.350 -0.000 0.000 0.242 165 E C -0.631 175.963 176.600 -0.009 0.000 0.945 165 E CA -0.782 55.615 56.400 -0.005 0.000 0.918 165 E CB 0.726 30.427 29.700 0.001 0.000 1.386 165 E HN 0.372 nan 8.360 nan 0.000 0.426 166 T N -0.835 113.716 114.554 -0.005 0.000 2.887 166 T HA 0.776 5.126 4.350 -0.000 0.000 0.292 166 T C -0.560 174.139 174.700 -0.001 0.000 1.087 166 T CA -0.342 61.754 62.100 -0.007 0.000 1.009 166 T CB 1.661 70.530 68.868 0.001 0.000 1.203 166 T HN 0.751 nan 8.240 nan 0.000 0.518 167 A N 0.050 122.869 122.820 -0.003 0.000 2.539 167 A HA 1.015 5.335 4.320 -0.000 0.000 0.272 167 A C 0.134 177.736 177.584 0.030 0.000 1.286 167 A CA -0.214 51.827 52.037 0.007 0.000 0.792 167 A CB 0.446 19.439 19.000 -0.011 0.000 1.355 167 A HN 1.047 nan 8.150 nan 0.000 0.472 168 A N -1.346 121.499 122.820 0.041 0.000 3.623 168 A HA 0.962 5.282 4.320 -0.000 0.000 0.157 168 A C 0.534 178.195 177.584 0.127 0.000 1.850 168 A CA 0.464 52.541 52.037 0.067 0.000 1.186 168 A CB -0.156 18.874 19.000 0.050 0.000 1.824 168 A HN 2.631 nan 8.150 nan 0.000 0.710 169 A N -3.301 119.593 122.820 0.123 0.000 2.573 169 A HA 0.823 5.143 4.320 -0.000 0.000 0.310 169 A C -0.929 176.713 177.584 0.097 0.000 1.142 169 A CA 0.087 52.229 52.037 0.176 0.000 0.620 169 A CB -0.159 18.925 19.000 0.139 0.000 1.382 169 A HN 2.546 nan 8.150 nan 0.000 0.545 170 A N 0.383 123.244 122.820 0.067 0.000 1.818 170 A HA 0.508 4.828 4.320 -0.000 0.000 0.267 170 A C -1.791 175.798 177.584 0.009 0.000 0.972 170 A CA 0.222 52.279 52.037 0.034 0.000 0.890 170 A CB 0.056 19.083 19.000 0.046 0.000 0.973 170 A HN 1.289 nan 8.150 nan 0.000 0.332 171 D N 3.397 123.786 120.400 -0.018 0.000 2.329 171 D HA 0.694 5.334 4.640 -0.000 0.000 0.232 171 D C -2.360 173.931 176.300 -0.015 0.000 1.088 171 D CA -0.955 53.025 54.000 -0.035 0.000 0.835 171 D CB 1.241 42.003 40.800 -0.063 0.000 1.078 171 D HN 0.277 nan 8.370 nan 0.000 0.495 172 P HA 0.358 nan 4.420 nan 0.000 0.297 172 P C 0.395 177.693 177.300 -0.003 0.000 1.331 172 P CA -0.759 62.341 63.100 -0.000 0.000 0.803 172 P CB 1.818 33.523 31.700 0.008 0.000 0.929 173 G N 2.223 111.021 108.800 -0.003 0.000 3.325 173 G HA2 0.035 3.995 3.960 -0.000 0.000 0.242 173 G HA3 0.035 3.995 3.960 -0.000 0.000 0.242 173 G C 0.508 175.409 174.900 0.001 0.000 1.120 173 G CA -0.001 45.098 45.100 -0.003 0.000 1.778 173 G HN 0.280 nan 8.290 nan 0.000 0.610 174 L N 0.685 121.911 121.223 0.004 0.000 2.115 174 L HA 0.206 4.546 4.340 -0.000 0.000 0.200 174 L C 1.912 178.788 176.870 0.009 0.000 1.094 174 L CA 1.005 55.849 54.840 0.007 0.000 0.769 174 L CB -1.036 41.029 42.059 0.009 0.000 0.931 174 L HN 0.298 nan 8.230 nan 0.000 0.455 175 S N -1.782 113.928 115.700 0.017 0.000 2.681 175 S HA 0.772 5.242 4.470 -0.000 0.000 0.299 175 S C -0.269 174.352 174.600 0.036 0.000 1.113 175 S CA -0.626 57.589 58.200 0.025 0.000 1.013 175 S CB 2.052 65.274 63.200 0.036 0.000 1.076 175 S HN 0.094 nan 8.310 nan 0.000 0.534 176 S N 0.187 115.913 115.700 0.044 0.000 2.536 176 S HA 0.450 4.920 4.470 -0.000 0.000 0.271 176 S C -1.484 173.174 174.600 0.097 0.000 1.134 176 S CA -0.811 57.431 58.200 0.069 0.000 0.897 176 S CB 0.849 64.068 63.200 0.032 0.000 1.094 176 S HN 0.818 nan 8.310 nan 0.000 0.473 177 W N 2.597 123.869 121.300 -0.047 0.000 2.215 177 W HA 0.570 5.230 4.660 -0.000 0.000 0.342 177 W C 0.146 176.609 176.519 -0.093 0.000 1.237 177 W CA 0.093 57.376 57.345 -0.103 0.000 1.283 177 W CB 0.485 29.853 29.460 -0.153 0.000 1.131 177 W HN 0.409 nan 8.180 nan 0.000 0.606 178 V N 1.963 121.196 119.914 -1.134 0.000 3.658 178 V HA 0.546 4.666 4.120 -0.000 0.000 0.197 178 V C 0.130 175.334 176.094 -1.484 0.000 1.295 178 V CA 0.495 62.211 62.300 -0.973 0.000 1.298 178 V CB -0.099 31.409 31.823 -0.526 0.000 1.347 178 V HN 0.706 nan 8.190 nan 0.000 0.548 179 A N -0.475 121.528 122.820 -1.362 0.000 2.587 179 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 179 A C -2.206 175.134 177.584 -0.406 0.000 1.087 179 A CA -0.341 51.176 52.037 -0.867 0.000 0.692 179 A CB 1.850 20.604 19.000 -0.411 0.000 1.291 179 A HN 0.226 nan 8.150 nan 0.000 0.407 180 D N 1.003 121.422 120.400 0.032 0.000 2.505 180 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 180 D C -1.076 175.289 176.300 0.109 0.000 1.082 180 D CA -0.001 54.122 54.000 0.206 0.000 0.839 180 D CB 1.964 43.032 40.800 0.447 0.000 1.317 180 D HN 0.402 nan 8.370 nan 0.000 0.497 181 E N 2.353 122.595 120.200 0.071 0.000 2.121 181 E HA 0.249 4.599 4.350 -0.000 0.000 0.255 181 E C -0.635 176.000 176.600 0.059 0.000 0.906 181 E CA -0.513 55.913 56.400 0.042 0.000 0.745 181 E CB 1.486 31.190 29.700 0.005 0.000 1.155 181 E HN 0.196 nan 8.360 nan 0.000 0.424 182 V N 2.526 122.484 119.914 0.072 0.000 3.596 182 V HA 0.767 4.887 4.120 -0.000 0.000 0.288 182 V C 0.215 176.346 176.094 0.063 0.000 1.021 182 V CA 0.381 62.729 62.300 0.079 0.000 1.020 182 V CB 1.598 33.474 31.823 0.088 0.000 1.243 182 V HN 0.780 nan 8.190 nan 0.000 0.433 183 A N 0.795 123.665 122.820 0.083 0.000 2.973 183 A HA 0.617 4.937 4.320 -0.000 0.000 0.267 183 A C -0.505 177.156 177.584 0.128 0.000 1.210 183 A CA -0.653 51.440 52.037 0.093 0.000 0.749 183 A CB 0.532 19.599 19.000 0.110 0.000 1.373 183 A HN 0.732 nan 8.150 nan 0.000 0.585 184 E N 1.497 121.813 120.200 0.193 0.000 2.081 184 E HA 0.251 4.601 4.350 -0.000 0.000 0.270 184 E C -0.542 176.156 176.600 0.162 0.000 1.180 184 E CA -0.058 56.459 56.400 0.195 0.000 0.926 184 E CB 0.272 30.144 29.700 0.286 0.000 1.035 184 E HN 0.396 nan 8.360 nan 0.000 0.418 185 S N 3.161 118.924 115.700 0.106 0.000 2.667 185 S HA 0.031 4.501 4.470 -0.000 0.000 0.251 185 S C 0.296 174.925 174.600 0.048 0.000 1.075 185 S CA -0.320 57.924 58.200 0.073 0.000 1.130 185 S CB 0.057 63.294 63.200 0.061 0.000 0.795 185 S HN 0.448 nan 8.310 nan 0.000 0.462 186 D N 2.672 123.101 120.400 0.049 0.000 2.255 186 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 186 D C 1.290 177.590 176.300 0.001 0.000 0.997 186 D CA 0.564 54.581 54.000 0.028 0.000 0.906 186 D CB 0.124 40.946 40.800 0.037 0.000 1.047 186 D HN 0.474 nan 8.370 nan 0.000 0.458 187 R N 1.629 122.116 120.500 -0.023 0.000 2.738 187 R HA 0.387 4.727 4.340 -0.000 0.000 0.275 187 R C -2.398 173.866 176.300 -0.060 0.000 1.121 187 R CA -1.192 54.874 56.100 -0.057 0.000 1.207 187 R CB -1.281 28.956 30.300 -0.105 0.000 1.141 187 R HN -0.148 nan 8.270 nan 0.000 0.571 188 P HA -0.068 nan 4.420 nan 0.000 0.268 188 P C -0.812 176.449 177.300 -0.066 0.000 1.208 188 P CA -0.024 63.043 63.100 -0.054 0.000 0.777 188 P CB 0.458 32.126 31.700 -0.053 0.000 0.875 189 E N 1.554 121.733 120.200 -0.036 0.000 2.360 189 E HA -0.017 4.333 4.350 -0.000 0.000 0.269 189 E C 0.774 177.353 176.600 -0.034 0.000 1.022 189 E CA -0.478 55.906 56.400 -0.027 0.000 0.887 189 E CB 0.332 30.032 29.700 0.001 0.000 0.990 189 E HN 0.245 nan 8.360 nan 0.000 0.426 190 L N 4.175 125.373 121.223 -0.041 0.000 2.043 190 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 190 L C 2.364 179.240 176.870 0.010 0.000 1.075 190 L CA 2.685 57.507 54.840 -0.029 0.000 0.752 190 L CB -0.809 41.244 42.059 -0.009 0.000 0.891 190 L HN 0.891 nan 8.230 nan 0.000 0.432 191 T N -4.379 110.188 114.554 0.023 0.000 2.962 191 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 191 T C 1.434 176.151 174.700 0.029 0.000 1.088 191 T CA 1.076 63.196 62.100 0.032 0.000 1.127 191 T CB -0.478 68.411 68.868 0.036 0.000 0.883 191 T HN 0.491 nan 8.240 nan 0.000 0.493 192 S N -0.229 115.482 115.700 0.017 0.000 2.780 192 S HA 0.684 5.154 4.470 -0.000 0.000 0.248 192 S C 0.636 175.240 174.600 0.007 0.000 1.036 192 S CA -0.382 57.828 58.200 0.016 0.000 1.061 192 S CB 0.084 63.292 63.200 0.014 0.000 1.037 192 S HN 0.673 nan 8.310 nan 0.000 0.584 193 A N 2.928 125.746 122.820 -0.003 0.000 2.425 193 A HA 0.519 4.839 4.320 -0.000 0.000 0.249 193 A C 1.556 179.139 177.584 -0.002 0.000 1.084 193 A CA -0.683 51.345 52.037 -0.016 0.000 0.781 193 A CB 0.389 19.364 19.000 -0.042 0.000 1.019 193 A HN 0.459 nan 8.150 nan 0.000 0.490 194 R N 1.615 122.111 120.500 -0.006 0.000 2.200 194 R HA 0.057 4.397 4.340 -0.000 0.000 0.208 194 R C -0.103 176.199 176.300 0.003 0.000 1.033 194 R CA 0.706 56.809 56.100 0.004 0.000 1.000 194 R CB -0.141 30.160 30.300 0.002 0.000 0.906 194 R HN 0.698 nan 8.270 nan 0.000 0.462 195 R N 0.507 120.995 120.500 -0.020 0.000 2.628 195 R HA 0.597 4.937 4.340 -0.000 0.000 0.288 195 R C -1.379 174.872 176.300 -0.082 0.000 0.980 195 R CA -0.727 55.351 56.100 -0.038 0.000 0.891 195 R CB 3.075 33.348 30.300 -0.045 0.000 1.188 195 R HN -0.170 nan 8.270 nan 0.000 0.450 196 V N 2.882 122.715 119.914 -0.134 0.000 2.686 196 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 196 V C -0.768 175.092 176.094 -0.391 0.000 1.065 196 V CA -0.830 61.321 62.300 -0.248 0.000 0.894 196 V CB 2.349 34.018 31.823 -0.257 0.000 1.004 196 V HN 0.457 nan 8.190 nan 0.000 0.424 197 V N 3.538 123.257 119.914 -0.326 0.000 2.378 197 V HA 0.519 4.639 4.120 -0.000 0.000 0.288 197 V C 0.085 176.009 176.094 -0.283 0.000 1.016 197 V CA -0.193 61.921 62.300 -0.310 0.000 0.840 197 V CB 1.785 33.476 31.823 -0.220 0.000 0.994 197 V HN 0.891 nan 8.190 nan 0.000 0.431 198 S N 2.939 118.462 115.700 -0.296 0.000 2.509 198 S HA 0.800 5.270 4.470 -0.000 0.000 0.297 198 S C 0.321 174.896 174.600 -0.040 0.000 1.118 198 S CA -0.508 57.645 58.200 -0.078 0.000 1.074 198 S CB 1.866 65.099 63.200 0.054 0.000 1.038 198 S HN 0.995 nan 8.310 nan 0.000 0.498 199 G N 0.683 109.540 108.800 0.095 0.000 2.461 199 G HA2 0.640 4.600 3.960 -0.000 0.000 0.323 199 G HA3 0.640 4.600 3.960 -0.000 0.000 0.323 199 G C 0.055 175.136 174.900 0.302 0.000 1.229 199 G CA -0.635 44.487 45.100 0.036 0.000 0.941 199 G HN 0.807 nan 8.290 nan 0.000 0.477 200 G N 0.429 109.334 108.800 0.175 0.000 3.099 200 G HA2 0.364 4.324 3.960 -0.000 0.000 0.151 200 G HA3 0.364 4.324 3.960 -0.000 0.000 0.151 200 G C 0.909 175.985 174.900 0.293 0.000 1.265 200 G CA -0.410 44.800 45.100 0.183 0.000 0.981 200 G HN 0.617 nan 8.290 nan 0.000 0.601 201 R N -0.710 119.921 120.500 0.218 0.000 2.200 201 R HA 0.093 4.433 4.340 -0.000 0.000 0.208 201 R C 2.314 178.772 176.300 0.263 0.000 1.033 201 R CA 1.168 57.457 56.100 0.314 0.000 1.000 201 R CB -0.577 29.834 30.300 0.184 0.000 0.906 201 R HN 0.513 nan 8.270 nan 0.000 0.462 202 G N 0.808 109.693 108.800 0.141 0.000 2.537 202 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 202 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 202 G C 1.176 176.124 174.900 0.080 0.000 1.111 202 G CA 0.498 45.657 45.100 0.098 0.000 0.748 202 G HN 0.263 nan 8.290 nan 0.000 0.564 203 L N -0.376 120.878 121.223 0.052 0.000 2.217 203 L HA 0.173 4.513 4.340 -0.000 0.000 0.211 203 L C 2.614 179.559 176.870 0.125 0.000 1.107 203 L CA 0.895 55.719 54.840 -0.028 0.000 0.783 203 L CB -0.091 41.924 42.059 -0.074 0.000 0.919 203 L HN 0.373 nan 8.230 nan 0.000 0.442 204 G N -0.488 108.350 108.800 0.063 0.000 2.507 204 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.240 204 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.240 204 G C 0.399 175.202 174.900 -0.161 0.000 1.119 204 G CA 0.525 45.665 45.100 0.068 0.000 0.664 204 G HN 0.555 nan 8.290 nan 0.000 0.516 205 S N -1.579 113.850 115.700 -0.451 0.000 2.596 205 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 205 S C 0.387 174.720 174.600 -0.444 0.000 1.155 205 S CA 0.345 58.313 58.200 -0.387 0.000 0.827 205 S CB 2.037 65.194 63.200 -0.072 0.000 1.130 205 S HN 0.432 nan 8.310 nan 0.000 0.467 206 K N 0.418 120.749 120.400 -0.116 0.000 2.148 206 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 206 K C 1.878 178.523 176.600 0.075 0.000 1.050 206 K CA 1.437 57.742 56.287 0.029 0.000 0.942 206 K CB -0.165 32.384 32.500 0.083 0.000 0.724 206 K HN 0.716 nan 8.250 nan 0.000 0.446 207 E N 0.399 120.627 120.200 0.047 0.000 2.077 207 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 207 E C 1.538 178.192 176.600 0.090 0.000 0.989 207 E CA 1.360 57.799 56.400 0.066 0.000 0.800 207 E CB -0.000 29.725 29.700 0.043 0.000 0.746 207 E HN 0.209 nan 8.360 nan 0.000 0.452 208 S N 0.171 115.922 115.700 0.085 0.000 2.481 208 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 208 S C 1.326 175.969 174.600 0.071 0.000 0.996 208 S CA 0.226 58.505 58.200 0.132 0.000 0.942 208 S CB -0.380 62.984 63.200 0.274 0.000 0.768 208 S HN 0.286 nan 8.310 nan 0.000 0.520 209 F N 2.444 122.368 119.950 -0.044 0.000 2.494 209 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 209 F C 2.161 177.982 175.800 0.035 0.000 1.106 209 F CA 0.371 58.366 58.000 -0.008 0.000 1.452 209 F CB -0.311 38.713 39.000 0.040 0.000 1.085 209 F HN 0.211 nan 8.300 nan 0.000 0.569 210 A N 0.813 123.713 122.820 0.134 0.000 1.933 210 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 210 A C 2.222 179.803 177.584 -0.006 0.000 1.175 210 A CA 1.665 53.756 52.037 0.089 0.000 0.628 210 A CB -1.253 17.799 19.000 0.087 0.000 0.814 210 A HN 0.593 nan 8.150 nan 0.000 0.444 211 I N -3.097 117.443 120.570 -0.051 0.000 2.454 211 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 211 I C 1.766 177.788 176.117 -0.159 0.000 1.156 211 I CA 1.133 62.381 61.300 -0.087 0.000 1.433 211 I CB -0.332 37.615 38.000 -0.089 0.000 1.082 211 I HN 0.082 nan 8.210 nan 0.000 0.432 212 I N 1.949 122.360 120.570 -0.266 0.000 2.286 212 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 212 I C 2.601 178.589 176.117 -0.215 0.000 1.104 212 I CA 1.383 62.476 61.300 -0.345 0.000 1.397 212 I CB -1.253 36.315 38.000 -0.720 0.000 1.072 212 I HN 0.366 nan 8.210 nan 0.000 0.417 213 E N 0.378 120.503 120.200 -0.125 0.000 2.106 213 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 213 E C 2.016 178.588 176.600 -0.047 0.000 0.984 213 E CA 0.918 57.295 56.400 -0.039 0.000 0.806 213 E CB -0.037 29.709 29.700 0.076 0.000 0.750 213 E HN 0.523 nan 8.360 nan 0.000 0.458 214 E N 0.677 120.851 120.200 -0.043 0.000 2.051 214 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 214 E C 2.204 178.772 176.600 -0.053 0.000 0.991 214 E CA 0.862 57.241 56.400 -0.036 0.000 0.799 214 E CB -0.131 29.552 29.700 -0.027 0.000 0.748 214 E HN 0.112 nan 8.360 nan 0.000 0.449 215 L N 1.106 122.283 121.223 -0.076 0.000 2.046 215 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 215 L C 2.199 179.018 176.870 -0.085 0.000 1.077 215 L CA 2.029 56.820 54.840 -0.081 0.000 0.747 215 L CB -0.640 41.358 42.059 -0.101 0.000 0.896 215 L HN 0.028 nan 8.230 nan 0.000 0.432 216 A N -0.543 122.215 122.820 -0.103 0.000 1.865 216 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 216 A C 2.052 179.586 177.584 -0.083 0.000 1.191 216 A CA 2.022 53.993 52.037 -0.110 0.000 0.623 216 A CB -1.011 17.907 19.000 -0.136 0.000 0.826 216 A HN 0.546 nan 8.150 nan 0.000 0.444 217 D N -0.605 119.755 120.400 -0.066 0.000 2.123 217 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 217 D C 1.888 178.163 176.300 -0.041 0.000 0.992 217 D CA 1.678 55.649 54.000 -0.047 0.000 0.833 217 D CB -0.239 40.543 40.800 -0.031 0.000 0.954 217 D HN 0.402 nan 8.370 nan 0.000 0.455 218 K N 0.469 120.844 120.400 -0.042 0.000 2.152 218 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 218 K C 1.774 178.351 176.600 -0.039 0.000 1.048 218 K CA 0.791 57.056 56.287 -0.036 0.000 0.933 218 K CB -0.216 32.261 32.500 -0.038 0.000 0.721 218 K HN 0.157 nan 8.250 nan 0.000 0.447 219 L N -1.271 119.923 121.223 -0.048 0.000 2.640 219 L HA 0.247 4.587 4.340 -0.000 0.000 0.230 219 L C 0.771 177.613 176.870 -0.047 0.000 1.123 219 L CA 0.229 55.041 54.840 -0.047 0.000 0.900 219 L CB 0.241 42.265 42.059 -0.057 0.000 1.146 219 L HN 0.461 nan 8.230 nan 0.000 0.484 220 G N 1.009 109.780 108.800 -0.048 0.000 2.249 220 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.273 220 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.273 220 G C 0.264 175.129 174.900 -0.058 0.000 1.036 220 G CA 0.356 45.428 45.100 -0.046 0.000 0.824 220 G HN 0.489 nan 8.290 nan 0.000 0.504 221 A N -0.809 121.965 122.820 -0.077 0.000 2.269 221 A HA 1.025 5.345 4.320 -0.000 0.000 0.327 221 A C 0.659 178.165 177.584 -0.130 0.000 1.112 221 A CA 0.471 52.450 52.037 -0.098 0.000 0.865 221 A CB 1.220 20.154 19.000 -0.111 0.000 1.227 221 A HN 2.027 nan 8.150 nan 0.000 0.498 222 A N -0.361 122.368 122.820 -0.152 0.000 2.264 222 A HA 0.623 4.943 4.320 -0.000 0.000 0.304 222 A C -0.458 176.963 177.584 -0.273 0.000 1.100 222 A CA -0.390 51.520 52.037 -0.213 0.000 0.839 222 A CB 0.514 19.407 19.000 -0.179 0.000 1.121 222 A HN 1.078 nan 8.150 nan 0.000 0.496 223 V N 1.148 120.807 119.914 -0.425 0.000 2.398 223 V HA 0.626 4.746 4.120 -0.000 0.000 0.286 223 V C 0.851 176.759 176.094 -0.310 0.000 1.026 223 V CA 0.108 62.170 62.300 -0.397 0.000 0.868 223 V CB 1.034 32.567 31.823 -0.483 0.000 0.982 223 V HN 1.164 nan 8.190 nan 0.000 0.443 224 G N 2.683 111.452 108.800 -0.053 0.000 2.597 224 G HA2 0.909 4.869 3.960 -0.000 0.000 0.317 224 G HA3 0.909 4.869 3.960 -0.000 0.000 0.317 224 G C -0.784 174.339 174.900 0.371 0.000 1.230 224 G CA -0.179 45.010 45.100 0.147 0.000 0.996 224 G HN 1.175 nan 8.290 nan 0.000 0.490 225 A N -0.667 122.404 122.820 0.418 0.000 2.599 225 A HA 0.850 5.170 4.320 -0.000 0.000 0.290 225 A C -0.060 177.752 177.584 0.380 0.000 1.101 225 A CA 0.087 52.384 52.037 0.433 0.000 0.674 225 A CB 1.076 20.323 19.000 0.411 0.000 1.277 225 A HN 1.834 nan 8.150 nan 0.000 0.419 226 S N -0.321 115.555 115.700 0.293 0.000 2.745 226 S HA 0.545 5.015 4.470 -0.000 0.000 0.292 226 S C 1.031 175.719 174.600 0.146 0.000 1.133 226 S CA -0.265 58.087 58.200 0.253 0.000 0.998 226 S CB 1.414 64.677 63.200 0.105 0.000 1.087 226 S HN 0.889 nan 8.310 nan 0.000 0.551 227 R N 0.161 120.729 120.500 0.114 0.000 2.091 227 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 227 R C 2.349 178.641 176.300 -0.015 0.000 1.136 227 R CA 1.608 57.733 56.100 0.042 0.000 0.959 227 R CB -1.179 29.143 30.300 0.037 0.000 0.856 227 R HN 0.844 nan 8.270 nan 0.000 0.437 228 A N 0.849 123.666 122.820 -0.006 0.000 1.873 228 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 228 A C 2.387 179.863 177.584 -0.180 0.000 1.193 228 A CA 2.170 54.171 52.037 -0.060 0.000 0.629 228 A CB -1.005 17.995 19.000 0.000 0.000 0.826 228 A HN 0.559 nan 8.150 nan 0.000 0.447 229 A N -0.353 122.420 122.820 -0.079 0.000 1.908 229 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 229 A C 2.435 179.834 177.584 -0.308 0.000 1.181 229 A CA 2.625 54.582 52.037 -0.132 0.000 0.627 229 A CB -1.330 17.809 19.000 0.232 0.000 0.818 229 A HN 1.318 nan 8.150 nan 0.000 0.445 230 V N -1.548 118.263 119.914 -0.172 0.000 2.379 230 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 230 V C 1.772 177.738 176.094 -0.214 0.000 1.044 230 V CA 2.575 64.761 62.300 -0.190 0.000 1.036 230 V CB -0.893 30.864 31.823 -0.110 0.000 0.664 230 V HN 0.402 nan 8.190 nan 0.000 0.453 231 D N 1.080 121.365 120.400 -0.192 0.000 2.144 231 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 231 D C 2.242 178.406 176.300 -0.227 0.000 0.984 231 D CA 1.906 55.803 54.000 -0.170 0.000 0.834 231 D CB -0.208 40.519 40.800 -0.123 0.000 0.955 231 D HN 0.578 nan 8.370 nan 0.000 0.465 232 S N -0.929 114.534 115.700 -0.395 0.000 2.650 232 S HA 0.259 4.729 4.470 -0.000 0.000 0.219 232 S C 1.582 175.964 174.600 -0.364 0.000 0.960 232 S CA 0.521 58.443 58.200 -0.464 0.000 0.925 232 S CB 0.559 63.243 63.200 -0.859 0.000 0.775 232 S HN 0.436 nan 8.310 nan 0.000 0.525 233 G N 0.763 109.389 108.800 -0.290 0.000 2.179 233 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 233 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 233 G C 0.602 175.466 174.900 -0.060 0.000 0.977 233 G CA 0.432 45.444 45.100 -0.147 0.000 0.641 233 G HN 0.516 nan 8.290 nan 0.000 0.533 234 Y N 0.130 120.310 120.300 -0.201 0.000 2.256 234 Y HA 0.382 4.932 4.550 -0.000 0.000 0.288 234 Y C 1.850 177.379 175.900 -0.618 0.000 1.155 234 Y CA 1.001 58.909 58.100 -0.321 0.000 1.203 234 Y CB -0.571 37.717 38.460 -0.287 0.000 0.980 234 Y HN 1.034 nan 8.280 nan 0.000 0.530 235 A N -0.646 121.894 122.820 -0.467 0.000 2.612 235 A HA 0.565 4.885 4.320 -0.000 0.000 0.293 235 A C -2.766 174.465 177.584 -0.589 0.000 1.075 235 A CA -1.538 50.079 52.037 -0.699 0.000 0.680 235 A CB 0.920 19.424 19.000 -0.827 0.000 1.279 235 A HN -0.162 nan 8.150 nan 0.000 0.411 236 P HA 0.028 nan 4.420 nan 0.000 0.269 236 P C 0.383 177.456 177.300 -0.377 0.000 1.209 236 P CA -0.096 62.672 63.100 -0.553 0.000 0.776 236 P CB 0.638 31.951 31.700 -0.646 0.000 0.876 237 N N 1.522 120.103 118.700 -0.199 0.000 2.348 237 N HA -0.226 4.514 4.740 -0.000 0.000 0.185 237 N C 1.074 176.580 175.510 -0.006 0.000 1.019 237 N CA 0.998 53.998 53.050 -0.083 0.000 0.880 237 N CB -0.134 38.319 38.487 -0.057 0.000 0.965 237 N HN 0.381 nan 8.380 nan 0.000 0.437 238 D N -0.487 119.904 120.400 -0.016 0.000 2.309 238 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 238 D C 0.728 177.223 176.300 0.326 0.000 0.968 238 D CA 0.816 54.892 54.000 0.127 0.000 0.882 238 D CB -0.097 40.787 40.800 0.140 0.000 0.918 238 D HN 0.339 nan 8.370 nan 0.000 0.503 239 W N 1.172 122.490 121.300 0.030 0.000 3.353 239 W HA 0.294 4.954 4.660 0.000 0.000 0.304 239 W C 0.512 177.077 176.519 0.076 0.000 1.273 239 W CA -0.653 56.725 57.345 0.055 0.000 1.773 239 W CB -1.342 28.156 29.460 0.063 0.000 1.095 239 W HN 0.060 nan 8.180 nan 0.000 0.676 240 Q N 1.096 121.049 119.800 0.255 0.000 2.296 240 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 240 Q C -0.504 175.586 176.000 0.150 0.000 0.981 240 Q CA 0.139 56.058 55.803 0.193 0.000 0.905 240 Q CB 1.090 29.901 28.738 0.121 0.000 1.186 240 Q HN -0.215 nan 8.270 nan 0.000 0.399 241 V N 4.405 124.407 119.914 0.147 0.000 2.394 241 V HA 0.839 4.959 4.120 -0.000 0.000 0.282 241 V C 0.556 176.552 176.094 -0.163 0.000 1.031 241 V CA 0.597 62.905 62.300 0.013 0.000 0.881 241 V CB 0.887 32.748 31.823 0.063 0.000 0.982 241 V HN 1.034 nan 8.190 nan 0.000 0.451 242 G N 3.514 112.232 108.800 -0.136 0.000 2.362 242 G HA2 0.025 3.985 3.960 -0.000 0.000 0.288 242 G HA3 0.025 3.985 3.960 -0.000 0.000 0.288 242 G C 0.143 175.012 174.900 -0.052 0.000 1.305 242 G CA 0.132 45.151 45.100 -0.135 0.000 0.910 242 G HN 0.550 nan 8.290 nan 0.000 0.518 243 Q N -1.015 118.766 119.800 -0.032 0.000 2.152 243 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 243 Q C 2.094 178.091 176.000 -0.004 0.000 0.985 243 Q CA 2.732 58.527 55.803 -0.014 0.000 0.863 243 Q CB -0.264 28.470 28.738 -0.007 0.000 0.904 243 Q HN 0.591 nan 8.270 nan 0.000 0.422 244 T N -0.928 113.628 114.554 0.004 0.000 3.051 244 T HA 0.177 4.527 4.350 -0.000 0.000 0.255 244 T C 0.683 175.393 174.700 0.017 0.000 1.085 244 T CA 0.423 62.529 62.100 0.010 0.000 1.109 244 T CB 0.499 69.375 68.868 0.013 0.000 0.921 244 T HN 0.447 nan 8.240 nan 0.000 0.488 245 G N 1.124 109.937 108.800 0.021 0.000 3.271 245 G HA2 0.496 4.456 3.960 -0.000 0.000 0.174 245 G HA3 0.496 4.456 3.960 -0.000 0.000 0.174 245 G C -0.684 174.236 174.900 0.033 0.000 1.385 245 G CA -0.655 44.467 45.100 0.037 0.000 0.979 245 G HN 0.196 nan 8.290 nan 0.000 0.610 246 K N -0.472 119.955 120.400 0.045 0.000 2.130 246 K HA 0.502 4.822 4.320 -0.000 0.000 0.268 246 K C -1.082 175.530 176.600 0.020 0.000 0.983 246 K CA -0.467 55.845 56.287 0.041 0.000 0.893 246 K CB 2.322 34.859 32.500 0.062 0.000 1.066 246 K HN 0.188 nan 8.250 nan 0.000 0.450 247 V N 4.998 124.921 119.914 0.015 0.000 2.311 247 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 247 V C -0.388 175.715 176.094 0.015 0.000 1.022 247 V CA -0.522 61.776 62.300 -0.004 0.000 0.830 247 V CB 0.815 32.632 31.823 -0.009 0.000 1.012 247 V HN 0.559 nan 8.190 nan 0.000 0.452 248 V N 4.125 124.054 119.914 0.025 0.000 3.211 248 V HA 1.039 5.159 4.120 -0.000 0.000 0.319 248 V C 0.346 176.464 176.094 0.039 0.000 1.096 248 V CA -0.109 62.224 62.300 0.054 0.000 1.029 248 V CB 1.717 33.606 31.823 0.110 0.000 1.137 248 V HN 1.655 nan 8.190 nan 0.000 0.453 249 A N 1.450 124.303 122.820 0.055 0.000 3.426 249 A HA 0.585 4.905 4.320 -0.000 0.000 0.222 249 A C -2.108 175.510 177.584 0.056 0.000 1.090 249 A CA -0.628 51.433 52.037 0.040 0.000 1.026 249 A CB -0.524 18.480 19.000 0.008 0.000 1.342 249 A HN 0.810 nan 8.150 nan 0.000 0.695 250 P HA 0.152 nan 4.420 nan 0.000 0.293 250 P C 0.570 177.910 177.300 0.067 0.000 1.298 250 P CA 0.038 63.181 63.100 0.070 0.000 0.757 250 P CB 0.668 32.414 31.700 0.075 0.000 1.262 251 E N -1.001 119.230 120.200 0.052 0.000 2.170 251 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 251 E C 0.540 177.181 176.600 0.068 0.000 0.981 251 E CA 0.352 56.782 56.400 0.050 0.000 0.830 251 E CB 0.121 29.842 29.700 0.036 0.000 0.775 251 E HN 0.201 nan 8.360 nan 0.000 0.470 252 L N 1.056 122.319 121.223 0.068 0.000 2.381 252 L HA 0.405 4.745 4.340 -0.000 0.000 0.274 252 L C -1.854 175.076 176.870 0.100 0.000 0.988 252 L CA -1.015 53.871 54.840 0.078 0.000 0.824 252 L CB 1.984 44.064 42.059 0.034 0.000 1.263 252 L HN 0.126 nan 8.230 nan 0.000 0.410 253 Y N 4.560 124.870 120.300 0.016 0.000 2.332 253 Y HA 0.443 4.993 4.550 -0.000 0.000 0.326 253 Y C -0.993 174.915 175.900 0.013 0.000 0.978 253 Y CA -0.613 57.495 58.100 0.014 0.000 1.205 253 Y CB 1.590 40.063 38.460 0.022 0.000 1.131 253 Y HN 0.224 nan 8.280 nan 0.000 0.462 254 V N 5.914 125.745 119.914 -0.138 0.000 2.370 254 V HA 0.679 4.799 4.120 -0.000 0.000 0.279 254 V C -0.093 175.945 176.094 -0.093 0.000 1.029 254 V CA -0.458 61.809 62.300 -0.055 0.000 0.870 254 V CB 1.054 32.820 31.823 -0.094 0.000 0.984 254 V HN 0.880 nan 8.190 nan 0.000 0.451 255 A N 5.283 128.143 122.820 0.065 0.000 2.316 255 A HA 0.676 4.996 4.320 -0.000 0.000 0.324 255 A C -0.511 177.043 177.584 -0.051 0.000 1.375 255 A CA -0.450 51.629 52.037 0.069 0.000 0.882 255 A CB 1.120 20.231 19.000 0.185 0.000 1.152 255 A HN 0.951 nan 8.150 nan 0.000 0.512 256 V N 3.261 123.120 119.914 -0.091 0.000 2.398 256 V HA 0.683 4.803 4.120 -0.000 0.000 0.286 256 V C 0.834 176.856 176.094 -0.119 0.000 1.026 256 V CA 0.920 63.147 62.300 -0.122 0.000 0.868 256 V CB 0.691 32.415 31.823 -0.165 0.000 0.982 256 V HN 2.265 nan 8.190 nan 0.000 0.443 257 G N 5.875 114.612 108.800 -0.106 0.000 2.221 257 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.265 257 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.265 257 G C -0.265 174.605 174.900 -0.050 0.000 1.041 257 G CA 0.622 45.681 45.100 -0.069 0.000 0.807 257 G HN 1.024 nan 8.290 nan 0.000 0.502 258 I N 0.600 121.113 120.570 -0.095 0.000 2.466 258 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 258 I C 1.549 177.585 176.117 -0.135 0.000 1.026 258 I CA -0.252 60.969 61.300 -0.132 0.000 1.078 258 I CB 1.866 39.723 38.000 -0.239 0.000 1.249 258 I HN 0.175 nan 8.210 nan 0.000 0.429 259 S N 3.623 119.269 115.700 -0.090 0.000 2.402 259 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 259 S C 1.310 175.866 174.600 -0.073 0.000 1.021 259 S CA 0.743 58.906 58.200 -0.062 0.000 0.974 259 S CB 0.003 63.194 63.200 -0.014 0.000 0.800 259 S HN 1.253 nan 8.310 nan 0.000 0.484 260 G N 0.941 109.694 108.800 -0.079 0.000 2.288 260 G HA2 0.168 4.128 3.960 -0.000 0.000 0.205 260 G HA3 0.168 4.128 3.960 -0.000 0.000 0.205 260 G C 0.043 174.952 174.900 0.016 0.000 1.071 260 G CA -0.215 44.863 45.100 -0.036 0.000 0.788 260 G HN 1.140 nan 8.290 nan 0.000 0.491 261 A N -0.195 122.645 122.820 0.035 0.000 2.445 261 A HA 0.705 5.025 4.320 -0.000 0.000 0.242 261 A C 1.773 179.399 177.584 0.070 0.000 1.075 261 A CA 0.315 52.382 52.037 0.051 0.000 0.777 261 A CB 0.204 19.236 19.000 0.055 0.000 1.013 261 A HN 0.876 nan 8.150 nan 0.000 0.493 262 I N 0.525 121.124 120.570 0.050 0.000 2.113 262 I HA -0.390 3.780 4.170 -0.000 0.000 0.242 262 I C 2.414 178.558 176.117 0.045 0.000 1.057 262 I CA 2.204 63.529 61.300 0.042 0.000 1.314 262 I CB -0.451 37.573 38.000 0.040 0.000 1.022 262 I HN 0.766 nan 8.210 nan 0.000 0.408 263 Q N -0.637 119.195 119.800 0.053 0.000 2.234 263 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 263 Q C 2.027 178.057 176.000 0.050 0.000 0.980 263 Q CA 1.688 57.518 55.803 0.046 0.000 0.869 263 Q CB -0.447 28.320 28.738 0.048 0.000 0.912 263 Q HN 0.617 nan 8.270 nan 0.000 0.436 264 H N -0.489 118.585 119.070 0.006 0.000 2.355 264 H HA 0.113 4.669 4.556 -0.000 0.000 0.303 264 H C 1.476 176.784 175.328 -0.034 0.000 1.061 264 H CA 0.897 56.949 56.048 0.007 0.000 1.368 264 H CB 0.090 29.865 29.762 0.021 0.000 1.412 264 H HN 0.132 nan 8.280 nan 0.000 0.523 265 L N 0.130 121.380 121.223 0.045 0.000 2.187 265 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 265 L C 2.655 179.466 176.870 -0.099 0.000 1.100 265 L CA 0.808 55.623 54.840 -0.043 0.000 0.765 265 L CB -0.704 41.348 42.059 -0.011 0.000 0.904 265 L HN 0.413 nan 8.230 nan 0.000 0.437 266 A N 0.390 123.167 122.820 -0.071 0.000 2.076 266 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 266 A C 2.110 179.638 177.584 -0.093 0.000 1.160 266 A CA 1.741 53.741 52.037 -0.062 0.000 0.653 266 A CB -0.730 18.250 19.000 -0.032 0.000 0.801 266 A HN 0.470 nan 8.150 nan 0.000 0.455 267 G N -1.607 107.097 108.800 -0.159 0.000 3.393 267 G HA2 0.389 4.349 3.960 -0.000 0.000 0.255 267 G HA3 0.389 4.349 3.960 -0.000 0.000 0.255 267 G C 0.499 175.282 174.900 -0.195 0.000 1.097 267 G CA 0.661 45.668 45.100 -0.156 0.000 0.780 267 G HN 0.696 nan 8.290 nan 0.000 0.540 268 M N -1.571 117.873 119.600 -0.261 0.000 3.430 268 M HA 0.281 4.761 4.480 -0.000 0.000 0.501 268 M C 0.923 177.042 176.300 -0.302 0.000 1.556 268 M CA -0.387 54.696 55.300 -0.362 0.000 0.751 268 M CB -0.207 31.880 32.600 -0.855 0.000 1.615 268 M HN -0.013 nan 8.290 nan 0.000 0.573 269 K N -0.785 119.504 120.400 -0.185 0.000 2.486 269 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 269 K C -0.172 176.371 176.600 -0.096 0.000 1.033 269 K CA 0.936 57.145 56.287 -0.129 0.000 1.004 269 K CB -0.055 32.393 32.500 -0.087 0.000 0.798 269 K HN 0.259 nan 8.250 nan 0.000 0.495 270 D N 1.288 121.634 120.400 -0.091 0.000 2.368 270 D HA 0.083 4.723 4.640 -0.000 0.000 0.218 270 D C -0.447 175.827 176.300 -0.043 0.000 1.112 270 D CA 0.057 54.019 54.000 -0.063 0.000 0.834 270 D CB 0.637 41.401 40.800 -0.059 0.000 0.953 270 D HN 0.078 nan 8.370 nan 0.000 0.505 271 S N 0.764 116.435 115.700 -0.049 0.000 2.576 271 S HA 0.077 4.547 4.470 -0.000 0.000 0.276 271 S C 1.419 176.027 174.600 0.013 0.000 1.339 271 S CA -0.391 57.811 58.200 0.004 0.000 1.039 271 S CB 2.158 65.381 63.200 0.037 0.000 0.902 271 S HN -0.083 nan 8.310 nan 0.000 0.516 272 K N 1.454 121.874 120.400 0.033 0.000 1.991 272 K HA 0.008 4.328 4.320 -0.000 0.000 0.212 272 K C 0.171 176.798 176.600 0.045 0.000 1.049 272 K CA 1.089 57.396 56.287 0.032 0.000 0.932 272 K CB -0.085 32.438 32.500 0.039 0.000 0.717 272 K HN 0.458 nan 8.250 nan 0.000 0.441 273 V N 1.374 121.334 119.914 0.076 0.000 2.487 273 V HA 0.380 4.500 4.120 -0.000 0.000 0.298 273 V C -0.576 175.593 176.094 0.123 0.000 1.028 273 V CA -0.721 61.642 62.300 0.105 0.000 0.860 273 V CB 1.752 33.666 31.823 0.150 0.000 0.991 273 V HN 0.072 nan 8.190 nan 0.000 0.427 274 I N 5.108 125.739 120.570 0.102 0.000 2.382 274 I HA 0.498 4.668 4.170 -0.000 0.000 0.286 274 I C -0.530 175.665 176.117 0.129 0.000 1.002 274 I CA -0.686 60.687 61.300 0.121 0.000 1.135 274 I CB 1.946 39.970 38.000 0.039 0.000 1.288 274 I HN 0.286 nan 8.210 nan 0.000 0.448 275 V N 5.274 125.281 119.914 0.155 0.000 2.630 275 V HA 0.820 4.940 4.120 -0.000 0.000 0.305 275 V C 0.108 176.249 176.094 0.078 0.000 1.046 275 V CA -0.493 61.889 62.300 0.138 0.000 0.934 275 V CB 1.744 33.641 31.823 0.123 0.000 1.003 275 V HN 0.824 nan 8.190 nan 0.000 0.451 276 A N 4.904 127.748 122.820 0.040 0.000 2.422 276 A HA 0.871 5.191 4.320 -0.000 0.000 0.302 276 A C -1.055 176.505 177.584 -0.040 0.000 1.041 276 A CA -0.472 51.506 52.037 -0.098 0.000 0.708 276 A CB 1.428 20.216 19.000 -0.354 0.000 1.257 276 A HN 0.986 nan 8.150 nan 0.000 0.414 277 I N 2.797 123.327 120.570 -0.066 0.000 2.468 277 I HA 0.541 4.711 4.170 -0.000 0.000 0.284 277 I C -1.725 174.387 176.117 -0.008 0.000 1.038 277 I CA -0.368 60.952 61.300 0.034 0.000 1.083 277 I CB 1.175 39.184 38.000 0.015 0.000 1.223 277 I HN 0.645 nan 8.210 nan 0.000 0.443 278 N N 5.993 124.764 118.700 0.118 0.000 2.416 278 N HA 0.333 5.073 4.740 -0.000 0.000 0.276 278 N C -0.151 175.495 175.510 0.227 0.000 1.261 278 N CA -0.581 52.531 53.050 0.104 0.000 0.790 278 N CB 2.608 41.093 38.487 -0.004 0.000 1.554 278 N HN 0.797 nan 8.380 nan 0.000 0.481 279 K N -0.188 120.303 120.400 0.151 0.000 2.379 279 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 279 K C -0.358 176.326 176.600 0.140 0.000 1.031 279 K CA 0.324 56.691 56.287 0.132 0.000 1.037 279 K CB 0.262 32.821 32.500 0.098 0.000 0.824 279 K HN 0.272 nan 8.250 nan 0.000 0.516 280 D N 2.887 123.400 120.400 0.188 0.000 2.428 280 D HA -0.006 4.634 4.640 -0.000 0.000 0.221 280 D C 0.671 177.120 176.300 0.249 0.000 1.123 280 D CA -0.510 53.591 54.000 0.169 0.000 0.869 280 D CB 1.160 42.042 40.800 0.137 0.000 1.032 280 D HN 0.314 nan 8.370 nan 0.000 0.506 281 E N 2.307 122.552 120.200 0.074 0.000 2.396 281 E HA -0.217 4.132 4.350 -0.000 0.000 0.200 281 E C 0.443 177.036 176.600 -0.012 0.000 1.023 281 E CA 1.006 57.331 56.400 -0.124 0.000 0.857 281 E CB 0.003 29.612 29.700 -0.151 0.000 0.775 281 E HN 0.613 nan 8.360 nan 0.000 0.525 282 E N 0.560 120.826 120.200 0.111 0.000 2.498 282 E HA 0.227 4.577 4.350 -0.000 0.000 0.203 282 E C 0.091 176.796 176.600 0.174 0.000 1.013 282 E CA -0.088 56.382 56.400 0.116 0.000 0.927 282 E CB 0.719 30.459 29.700 0.066 0.000 1.012 282 E HN 0.278 nan 8.360 nan 0.000 0.482 283 A N 2.513 125.488 122.820 0.258 0.000 2.546 283 A HA 0.047 4.367 4.320 -0.000 0.000 0.243 283 A C -1.625 176.039 177.584 0.134 0.000 1.063 283 A CA -0.863 51.269 52.037 0.159 0.000 0.757 283 A CB 0.083 19.138 19.000 0.093 0.000 0.991 283 A HN -0.080 nan 8.150 nan 0.000 0.503 284 P HA -0.204 nan 4.420 nan 0.000 0.217 284 P C 1.397 178.708 177.300 0.017 0.000 1.148 284 P CA 0.971 64.099 63.100 0.046 0.000 0.834 284 P CB 0.032 31.747 31.700 0.026 0.000 0.783 285 I N -1.575 118.957 120.570 -0.062 0.000 2.315 285 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 285 I C 1.481 177.514 176.117 -0.140 0.000 1.125 285 I CA 1.456 62.667 61.300 -0.148 0.000 1.392 285 I CB -0.768 37.066 38.000 -0.277 0.000 1.065 285 I HN -0.168 nan 8.210 nan 0.000 0.424 286 F N 0.235 120.189 119.950 0.007 0.000 2.722 286 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 286 F C 1.885 177.680 175.800 -0.008 0.000 1.175 286 F CA 0.746 58.747 58.000 0.003 0.000 1.462 286 F CB -0.649 38.355 39.000 0.006 0.000 1.111 286 F HN 0.263 nan 8.300 nan 0.000 0.592 287 Q N -1.025 118.853 119.800 0.130 0.000 2.159 287 Q HA 0.290 4.630 4.340 -0.000 0.000 0.217 287 Q C 1.516 177.532 176.000 0.026 0.000 0.818 287 Q CA 0.031 55.877 55.803 0.072 0.000 1.008 287 Q CB 0.951 29.723 28.738 0.057 0.000 1.148 287 Q HN 0.516 nan 8.270 nan 0.000 0.491 288 I N -1.161 119.417 120.570 0.013 0.000 4.864 288 I HA 0.321 4.491 4.170 -0.000 0.000 0.337 288 I C -0.444 175.657 176.117 -0.027 0.000 1.283 288 I CA -0.114 61.175 61.300 -0.018 0.000 1.350 288 I CB 0.747 38.727 38.000 -0.033 0.000 1.412 288 I HN -0.007 nan 8.210 nan 0.000 0.487 289 A N 1.276 124.090 122.820 -0.009 0.000 2.404 289 A HA 0.159 4.479 4.320 -0.000 0.000 0.273 289 A C 0.696 178.255 177.584 -0.042 0.000 1.144 289 A CA -0.148 51.886 52.037 -0.004 0.000 0.806 289 A CB 0.057 19.066 19.000 0.016 0.000 1.080 289 A HN 0.371 nan 8.150 nan 0.000 0.509 290 D N 0.680 121.009 120.400 -0.118 0.000 2.144 290 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 290 D C -0.607 175.303 176.300 -0.649 0.000 0.984 290 D CA 1.969 55.741 54.000 -0.378 0.000 0.834 290 D CB 0.029 40.579 40.800 -0.418 0.000 0.955 290 D HN 0.652 nan 8.370 nan 0.000 0.465 291 Y N -0.549 119.792 120.300 0.070 0.000 2.331 291 Y HA 0.515 5.065 4.550 -0.000 0.000 0.326 291 Y C 0.562 176.533 175.900 0.119 0.000 1.020 291 Y CA -0.941 57.206 58.100 0.078 0.000 1.136 291 Y CB 2.331 40.823 38.460 0.054 0.000 1.157 291 Y HN -0.244 nan 8.280 nan 0.000 0.444 292 G N 2.164 111.143 108.800 0.299 0.000 2.481 292 G HA2 0.668 4.628 3.960 -0.000 0.000 0.315 292 G HA3 0.668 4.628 3.960 -0.000 0.000 0.315 292 G C -2.247 172.860 174.900 0.345 0.000 1.231 292 G CA -0.831 44.517 45.100 0.413 0.000 0.968 292 G HN 0.424 nan 8.290 nan 0.000 0.482 293 L N 1.991 123.445 121.223 0.386 0.000 2.441 293 L HA 0.537 4.877 4.340 -0.000 0.000 0.270 293 L C -0.624 176.398 176.870 0.254 0.000 0.973 293 L CA -0.774 54.195 54.840 0.216 0.000 0.842 293 L CB 1.999 44.139 42.059 0.135 0.000 1.239 293 L HN 0.295 nan 8.230 nan 0.000 0.406 294 V N 5.473 125.451 119.914 0.106 0.000 2.370 294 V HA 0.839 4.959 4.120 -0.000 0.000 0.257 294 V C 0.824 176.963 176.094 0.076 0.000 1.064 294 V CA 0.488 62.840 62.300 0.088 0.000 0.975 294 V CB -0.198 31.561 31.823 -0.106 0.000 1.067 294 V HN 0.973 nan 8.190 nan 0.000 0.485 295 G N 3.197 112.059 108.800 0.104 0.000 2.506 295 G HA2 0.371 4.331 3.960 -0.000 0.000 0.292 295 G HA3 0.371 4.331 3.960 -0.000 0.000 0.292 295 G C -1.780 173.162 174.900 0.070 0.000 1.425 295 G CA -0.724 44.418 45.100 0.070 0.000 0.788 295 G HN 0.429 nan 8.290 nan 0.000 0.490 296 D N 0.509 120.951 120.400 0.069 0.000 2.358 296 D HA 0.185 4.825 4.640 -0.000 0.000 0.258 296 D C 2.019 178.346 176.300 0.044 0.000 1.223 296 D CA -0.577 53.477 54.000 0.090 0.000 0.886 296 D CB 1.296 42.173 40.800 0.129 0.000 1.120 296 D HN 0.415 nan 8.370 nan 0.000 0.482 297 L N 2.661 123.857 121.223 -0.045 0.000 2.187 297 L HA -0.064 4.275 4.340 -0.000 0.000 0.213 297 L C 1.654 178.383 176.870 -0.235 0.000 1.100 297 L CA 1.429 56.155 54.840 -0.189 0.000 0.765 297 L CB -1.036 40.821 42.059 -0.337 0.000 0.904 297 L HN 0.206 nan 8.230 nan 0.000 0.437 298 F N 0.073 120.014 119.950 -0.015 0.000 2.604 298 F HA 0.007 4.533 4.527 -0.000 0.000 0.298 298 F C 2.154 177.946 175.800 -0.014 0.000 1.131 298 F CA 1.066 59.054 58.000 -0.019 0.000 1.457 298 F CB -0.360 38.631 39.000 -0.015 0.000 1.095 298 F HN 0.170 nan 8.300 nan 0.000 0.574 299 S N -1.329 114.445 115.700 0.124 0.000 2.691 299 S HA 0.035 4.505 4.470 -0.000 0.000 0.241 299 S C 2.063 176.682 174.600 0.032 0.000 1.077 299 S CA 0.264 58.509 58.200 0.076 0.000 0.900 299 S CB -0.255 62.987 63.200 0.072 0.000 0.805 299 S HN 0.051 nan 8.310 nan 0.000 0.529 300 V N 2.300 122.222 119.914 0.014 0.000 2.270 300 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 300 V C 2.360 178.439 176.094 -0.024 0.000 1.043 300 V CA 1.486 63.785 62.300 -0.002 0.000 1.014 300 V CB -0.786 31.037 31.823 0.001 0.000 0.645 300 V HN 0.296 nan 8.190 nan 0.000 0.447 301 V N 1.271 121.151 119.914 -0.056 0.000 2.252 301 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 301 V C 0.333 176.396 176.094 -0.051 0.000 1.056 301 V CA 2.754 65.008 62.300 -0.077 0.000 1.022 301 V CB -2.045 29.696 31.823 -0.137 0.000 0.641 301 V HN 0.542 nan 8.190 nan 0.000 0.445 302 P HA -0.189 nan 4.420 nan 0.000 0.220 302 P C 1.525 178.818 177.300 -0.011 0.000 1.148 302 P CA 1.685 64.776 63.100 -0.014 0.000 0.803 302 P CB 0.153 31.859 31.700 0.010 0.000 0.782 303 E N -0.347 119.848 120.200 -0.008 0.000 2.076 303 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 303 E C 2.072 178.663 176.600 -0.014 0.000 0.979 303 E CA 0.305 56.701 56.400 -0.007 0.000 0.807 303 E CB -0.478 29.221 29.700 -0.001 0.000 0.761 303 E HN -0.021 nan 8.360 nan 0.000 0.454 304 L N 0.983 122.193 121.223 -0.021 0.000 2.017 304 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 304 L C 2.303 179.155 176.870 -0.030 0.000 1.073 304 L CA 2.162 56.986 54.840 -0.027 0.000 0.745 304 L CB -0.787 41.252 42.059 -0.034 0.000 0.894 304 L HN 0.114 nan 8.230 nan 0.000 0.432 305 T N -0.694 113.840 114.554 -0.034 0.000 2.881 305 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 305 T C 1.591 176.277 174.700 -0.024 0.000 1.068 305 T CA 1.154 63.234 62.100 -0.034 0.000 1.131 305 T CB -0.702 68.144 68.868 -0.037 0.000 0.871 305 T HN 0.621 nan 8.240 nan 0.000 0.479 306 G N 1.147 109.936 108.800 -0.019 0.000 2.430 306 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.216 306 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.216 306 G C 1.027 175.919 174.900 -0.014 0.000 1.146 306 G CA 0.064 45.156 45.100 -0.014 0.000 0.793 306 G HN 0.400 nan 8.290 nan 0.000 0.537 307 K N -0.013 120.377 120.400 -0.017 0.000 2.969 307 K HA 0.438 4.758 4.320 -0.000 0.000 0.222 307 K C -0.943 175.644 176.600 -0.022 0.000 1.172 307 K CA -0.339 55.937 56.287 -0.018 0.000 1.192 307 K CB 0.454 32.944 32.500 -0.017 0.000 1.111 307 K HN 0.102 nan 8.250 nan 0.000 0.457 308 L N 0.000 121.210 121.223 -0.022 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 308 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502