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 1xr3_1_A DATA FIRST_RESID 6 DATA SEQUENCE SEVALVTGAT SGIGLEIARR LGKEGLRVFV CARGEEGLRT TLKELREAGV DATA SEQUENCE EADGRTCDVR SVPEIEALVA AVVERYGPVD VLVNNAGRPG GGATAELADE DATA SEQUENCE LWLDVVETNL TGVFRVTKQV LKAGGMLERG TGRIVNIAST GGKQGVVHAA DATA SEQUENCE PYSASKHGVV GFTKALGLEL ARTGITVNAV CPGFVETPMA ASVREHYSDI DATA SEQUENCE WEVSTEEAFD RITARVPIGR YVQPSEVAEM VAYLIGPGAA AVTAQALNVC DATA SEQUENCE GGLGNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.568 174.600 -0.053 0.000 1.055 6 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 6 S CB 0.000 63.170 63.200 -0.051 0.000 0.593 7 E N 1.258 121.428 120.200 -0.050 0.000 2.413 7 E HA 0.313 4.663 4.350 -0.001 0.000 0.263 7 E C -0.212 176.340 176.600 -0.081 0.000 1.015 7 E CA -0.267 56.102 56.400 -0.052 0.000 0.916 7 E CB 1.150 30.826 29.700 -0.040 0.000 0.947 7 E HN 0.541 nan 8.360 nan 0.000 0.440 8 V N 1.885 121.756 119.914 -0.071 0.000 2.472 8 V HA 0.658 4.777 4.120 -0.001 0.000 0.290 8 V C -0.701 175.371 176.094 -0.037 0.000 1.037 8 V CA -0.304 61.941 62.300 -0.093 0.000 0.908 8 V CB 1.262 33.052 31.823 -0.056 0.000 0.985 8 V HN 0.738 nan 8.190 nan 0.000 0.454 9 A N 6.080 128.887 122.820 -0.021 0.000 2.380 9 A HA 0.876 5.196 4.320 -0.001 0.000 0.315 9 A C -1.328 176.307 177.584 0.086 0.000 1.101 9 A CA -0.707 51.342 52.037 0.020 0.000 0.771 9 A CB 1.673 20.677 19.000 0.006 0.000 1.287 9 A HN 1.214 nan 8.150 nan 0.000 0.436 10 L N 2.429 123.703 121.223 0.086 0.000 2.343 10 L HA 0.670 5.010 4.340 -0.001 0.000 0.278 10 L C -1.326 175.600 176.870 0.093 0.000 0.996 10 L CA -0.270 54.651 54.840 0.135 0.000 0.831 10 L CB 1.626 43.752 42.059 0.110 0.000 1.232 10 L HN 0.378 nan 8.230 nan 0.000 0.413 11 V N 3.643 123.613 119.914 0.095 0.000 2.378 11 V HA 0.486 4.606 4.120 -0.001 0.000 0.288 11 V C 0.324 176.446 176.094 0.047 0.000 1.016 11 V CA -0.400 61.932 62.300 0.054 0.000 0.840 11 V CB 1.620 33.465 31.823 0.035 0.000 0.994 11 V HN 0.850 nan 8.190 nan 0.000 0.431 12 T N 0.889 115.465 114.554 0.037 0.000 2.897 12 T HA 0.543 4.893 4.350 -0.001 0.000 0.294 12 T C 0.891 175.599 174.700 0.013 0.000 1.004 12 T CA 0.310 62.426 62.100 0.027 0.000 1.106 12 T CB 1.295 70.175 68.868 0.020 0.000 0.949 12 T HN 1.906 nan 8.240 nan 0.000 0.520 13 G N 1.534 110.337 108.800 0.005 0.000 2.359 13 G HA2 0.095 4.055 3.960 -0.001 0.000 0.298 13 G HA3 0.095 4.055 3.960 -0.001 0.000 0.298 13 G C 0.380 175.279 174.900 -0.002 0.000 1.030 13 G CA -0.190 44.910 45.100 -0.000 0.000 1.149 13 G HN 1.643 nan 8.290 nan 0.000 0.512 14 A N 0.346 123.161 122.820 -0.008 0.000 2.701 14 A HA 0.678 4.997 4.320 -0.001 0.000 0.297 14 A C 1.614 179.188 177.584 -0.017 0.000 1.197 14 A CA 1.143 53.175 52.037 -0.009 0.000 0.963 14 A CB 0.128 19.123 19.000 -0.007 0.000 1.175 14 A HN 1.477 nan 8.150 nan 0.000 0.531 15 T N -3.661 110.883 114.554 -0.017 0.000 3.092 15 T HA 0.430 4.779 4.350 -0.001 0.000 0.258 15 T C 0.380 175.072 174.700 -0.014 0.000 1.031 15 T CA 0.425 62.513 62.100 -0.020 0.000 0.925 15 T CB -0.102 68.752 68.868 -0.023 0.000 1.036 15 T HN 0.471 nan 8.240 nan 0.000 0.544 16 S N -1.256 114.439 115.700 -0.010 0.000 2.567 16 S HA 0.595 5.065 4.470 -0.001 0.000 0.270 16 S C 0.730 175.328 174.600 -0.004 0.000 1.152 16 S CA 0.250 58.446 58.200 -0.008 0.000 0.835 16 S CB 0.959 64.154 63.200 -0.008 0.000 1.115 16 S HN 1.130 nan 8.310 nan 0.000 0.459 17 G N 3.191 111.989 108.800 -0.004 0.000 2.661 17 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.327 17 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.327 17 G C 1.014 175.917 174.900 0.005 0.000 1.320 17 G CA 0.802 45.901 45.100 -0.001 0.000 0.997 17 G HN 1.084 nan 8.290 nan 0.000 0.543 18 I N 1.410 121.986 120.570 0.010 0.000 2.118 18 I HA -0.189 3.980 4.170 -0.001 0.000 0.241 18 I C 3.181 179.306 176.117 0.013 0.000 1.070 18 I CA 2.120 63.429 61.300 0.015 0.000 1.327 18 I CB -0.951 37.061 38.000 0.021 0.000 1.034 18 I HN 0.639 nan 8.210 nan 0.000 0.405 19 G N 1.001 109.807 108.800 0.010 0.000 2.469 19 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.219 19 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.219 19 G C 1.652 176.555 174.900 0.005 0.000 1.150 19 G CA 0.904 46.009 45.100 0.008 0.000 0.763 19 G HN 0.285 nan 8.290 nan 0.000 0.561 20 L N 0.503 121.727 121.223 0.001 0.000 2.056 20 L HA 0.071 4.411 4.340 -0.001 0.000 0.207 20 L C 2.559 179.430 176.870 0.001 0.000 1.078 20 L CA 2.390 57.228 54.840 -0.002 0.000 0.749 20 L CB -0.535 41.521 42.059 -0.005 0.000 0.901 20 L HN 0.245 nan 8.230 nan 0.000 0.433 21 E N -0.006 120.197 120.200 0.005 0.000 2.077 21 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 21 E C 2.135 178.741 176.600 0.010 0.000 0.989 21 E CA 1.732 58.137 56.400 0.008 0.000 0.800 21 E CB -0.373 29.335 29.700 0.012 0.000 0.746 21 E HN 0.610 nan 8.360 nan 0.000 0.452 22 I N 0.179 120.756 120.570 0.011 0.000 2.226 22 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 22 I C 2.303 178.425 176.117 0.009 0.000 1.100 22 I CA 1.089 62.396 61.300 0.013 0.000 1.374 22 I CB -0.390 37.619 38.000 0.015 0.000 1.057 22 I HN 0.170 nan 8.210 nan 0.000 0.413 23 A N 0.746 123.570 122.820 0.007 0.000 1.908 23 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 23 A C 2.367 179.952 177.584 0.001 0.000 1.181 23 A CA 1.605 53.645 52.037 0.004 0.000 0.627 23 A CB -0.584 18.416 19.000 -0.000 0.000 0.818 23 A HN 0.319 nan 8.150 nan 0.000 0.445 24 R N -1.257 119.243 120.500 0.001 0.000 2.073 24 R HA -0.150 4.190 4.340 -0.001 0.000 0.234 24 R C 2.503 178.804 176.300 0.002 0.000 1.134 24 R CA 1.712 57.812 56.100 0.001 0.000 0.952 24 R CB -0.262 30.039 30.300 0.002 0.000 0.850 24 R HN 0.465 nan 8.270 nan 0.000 0.433 25 R N 1.232 121.735 120.500 0.005 0.000 2.070 25 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 25 R C 2.084 178.385 176.300 0.002 0.000 1.138 25 R CA 1.553 57.657 56.100 0.006 0.000 0.936 25 R CB -0.832 29.476 30.300 0.012 0.000 0.839 25 R HN 0.171 nan 8.270 nan 0.000 0.429 26 L N -0.451 120.772 121.223 0.000 0.000 2.081 26 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 26 L C 2.394 179.254 176.870 -0.016 0.000 1.080 26 L CA 1.603 56.438 54.840 -0.007 0.000 0.754 26 L CB -0.953 41.102 42.059 -0.007 0.000 0.893 26 L HN 0.512 nan 8.230 nan 0.000 0.433 27 G N -0.186 108.606 108.800 -0.013 0.000 2.422 27 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.218 27 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.218 27 G C 1.713 176.605 174.900 -0.014 0.000 1.140 27 G CA 0.697 45.786 45.100 -0.018 0.000 0.775 27 G HN 0.305 nan 8.290 nan 0.000 0.545 28 K N 0.270 120.666 120.400 -0.007 0.000 2.103 28 K HA -0.023 4.297 4.320 -0.001 0.000 0.204 28 K C 2.022 178.618 176.600 -0.006 0.000 1.052 28 K CA 0.889 57.173 56.287 -0.004 0.000 0.945 28 K CB 0.020 32.521 32.500 0.001 0.000 0.722 28 K HN 0.054 nan 8.250 nan 0.000 0.443 29 E N -0.266 119.930 120.200 -0.006 0.000 2.472 29 E HA -0.068 4.282 4.350 -0.001 0.000 0.200 29 E C 0.938 177.529 176.600 -0.015 0.000 1.046 29 E CA 1.019 57.415 56.400 -0.007 0.000 0.871 29 E CB 0.196 29.893 29.700 -0.006 0.000 0.806 29 E HN 0.626 nan 8.360 nan 0.000 0.533 30 G N 0.386 109.174 108.800 -0.021 0.000 2.141 30 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.231 30 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.231 30 G C 0.080 174.952 174.900 -0.048 0.000 0.984 30 G CA 0.162 45.245 45.100 -0.029 0.000 0.660 30 G HN 0.143 nan 8.290 nan 0.000 0.525 31 L N -0.310 120.880 121.223 -0.056 0.000 2.469 31 L HA 0.675 5.014 4.340 -0.001 0.000 0.253 31 L C 1.273 178.060 176.870 -0.137 0.000 1.143 31 L CA -0.603 54.186 54.840 -0.086 0.000 0.804 31 L CB 0.515 42.532 42.059 -0.069 0.000 1.214 31 L HN 0.128 nan 8.230 nan 0.000 0.476 32 R N 0.438 120.795 120.500 -0.238 0.000 2.233 32 R HA 0.413 4.752 4.340 -0.001 0.000 0.334 32 R C -1.038 175.057 176.300 -0.342 0.000 1.037 32 R CA -0.485 55.341 56.100 -0.456 0.000 0.920 32 R CB 1.287 31.025 30.300 -0.937 0.000 1.137 32 R HN 0.403 nan 8.270 nan 0.000 0.492 33 V N 4.832 124.665 119.914 -0.135 0.000 2.465 33 V HA 0.410 4.530 4.120 -0.001 0.000 0.279 33 V C -1.054 175.151 176.094 0.184 0.000 1.045 33 V CA -0.385 61.925 62.300 0.018 0.000 0.938 33 V CB 0.851 32.682 31.823 0.013 0.000 0.986 33 V HN 0.590 nan 8.190 nan 0.000 0.467 34 F N 7.098 127.107 119.950 0.097 0.000 2.426 34 F HA 0.694 5.221 4.527 0.001 0.000 0.348 34 F C -0.016 175.829 175.800 0.074 0.000 1.124 34 F CA -0.362 57.732 58.000 0.157 0.000 1.008 34 F CB 1.765 40.889 39.000 0.207 0.000 1.139 34 F HN 0.663 nan 8.300 nan 0.000 0.452 35 V N 3.234 123.043 119.914 -0.174 0.000 3.093 35 V HA 0.855 4.974 4.120 -0.001 0.000 0.320 35 V C -0.481 175.528 176.094 -0.142 0.000 1.093 35 V CA -0.910 61.333 62.300 -0.094 0.000 1.016 35 V CB 1.245 33.014 31.823 -0.089 0.000 1.096 35 V HN 1.082 nan 8.190 nan 0.000 0.452 36 C N 0.701 119.973 119.300 -0.047 0.000 3.239 36 C HA 1.064 5.524 4.460 -0.001 0.000 0.317 36 C C -0.258 174.719 174.990 -0.021 0.000 1.310 36 C CA 0.212 59.211 59.018 -0.031 0.000 1.371 36 C CB 0.765 28.526 27.740 0.035 0.000 1.714 36 C HN 2.611 nan 8.230 nan 0.000 0.473 37 A N 2.105 124.913 122.820 -0.020 0.000 2.515 37 A HA 0.761 5.080 4.320 -0.001 0.000 0.292 37 A C 0.077 177.653 177.584 -0.012 0.000 1.065 37 A CA -0.618 51.410 52.037 -0.015 0.000 0.641 37 A CB 0.593 19.580 19.000 -0.022 0.000 1.306 37 A HN 0.940 nan 8.150 nan 0.000 0.441 38 R N 0.223 120.718 120.500 -0.009 0.000 2.080 38 R HA 0.145 4.485 4.340 -0.001 0.000 0.222 38 R C 1.295 177.589 176.300 -0.009 0.000 1.107 38 R CA 0.888 56.984 56.100 -0.007 0.000 0.980 38 R CB -0.077 30.220 30.300 -0.005 0.000 0.879 38 R HN 0.835 nan 8.270 nan 0.000 0.439 39 G N 0.892 109.685 108.800 -0.011 0.000 2.361 39 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.260 39 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.260 39 G C 0.169 175.059 174.900 -0.017 0.000 1.261 39 G CA -0.270 44.822 45.100 -0.012 0.000 0.897 39 G HN 0.277 nan 8.290 nan 0.000 0.499 40 E N 1.452 121.642 120.200 -0.015 0.000 2.152 40 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 40 E C 1.831 178.418 176.600 -0.021 0.000 0.983 40 E CA 0.664 57.053 56.400 -0.019 0.000 0.818 40 E CB 0.157 29.849 29.700 -0.014 0.000 0.758 40 E HN 0.561 nan 8.360 nan 0.000 0.467 41 E N -0.115 120.075 120.200 -0.017 0.000 2.072 41 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 41 E C 2.040 178.629 176.600 -0.019 0.000 0.985 41 E CA 1.064 57.454 56.400 -0.016 0.000 0.801 41 E CB -0.423 29.270 29.700 -0.012 0.000 0.750 41 E HN 0.408 nan 8.360 nan 0.000 0.452 42 G N 2.039 110.828 108.800 -0.019 0.000 2.422 42 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 42 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 42 G C 1.542 176.424 174.900 -0.030 0.000 1.146 42 G CA 0.413 45.500 45.100 -0.021 0.000 0.769 42 G HN 0.202 nan 8.290 nan 0.000 0.547 43 L N 0.626 121.827 121.223 -0.036 0.000 2.017 43 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 43 L C 2.672 179.511 176.870 -0.051 0.000 1.073 43 L CA 2.079 56.887 54.840 -0.053 0.000 0.745 43 L CB -0.738 41.286 42.059 -0.059 0.000 0.894 43 L HN 0.275 nan 8.230 nan 0.000 0.432 44 R N -0.989 119.488 120.500 -0.039 0.000 2.081 44 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 44 R C 2.119 178.403 176.300 -0.028 0.000 1.131 44 R CA 2.139 58.219 56.100 -0.033 0.000 0.960 44 R CB -0.139 30.146 30.300 -0.024 0.000 0.856 44 R HN 0.380 nan 8.270 nan 0.000 0.436 45 T N -0.131 114.409 114.554 -0.024 0.000 2.708 45 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 45 T C 1.743 176.431 174.700 -0.021 0.000 1.037 45 T CA 1.902 63.990 62.100 -0.019 0.000 1.146 45 T CB -0.391 68.467 68.868 -0.016 0.000 0.865 45 T HN 0.360 nan 8.240 nan 0.000 0.435 46 T N 2.657 117.195 114.554 -0.027 0.000 2.652 46 T HA 0.000 4.350 4.350 -0.001 0.000 0.267 46 T C 2.021 176.703 174.700 -0.030 0.000 1.039 46 T CA 0.984 63.068 62.100 -0.028 0.000 1.153 46 T CB -0.588 68.259 68.868 -0.035 0.000 0.863 46 T HN 0.231 nan 8.240 nan 0.000 0.428 47 L N 0.770 121.968 121.223 -0.041 0.000 2.079 47 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 47 L C 2.733 179.591 176.870 -0.020 0.000 1.081 47 L CA 1.489 56.306 54.840 -0.038 0.000 0.752 47 L CB -0.541 41.486 42.059 -0.054 0.000 0.896 47 L HN 0.268 nan 8.230 nan 0.000 0.433 48 K N 0.849 121.238 120.400 -0.018 0.000 1.985 48 K HA -0.254 4.065 4.320 -0.001 0.000 0.210 48 K C 2.073 178.668 176.600 -0.007 0.000 1.047 48 K CA 2.063 58.343 56.287 -0.011 0.000 0.932 48 K CB -0.102 32.391 32.500 -0.011 0.000 0.716 48 K HN 0.492 nan 8.250 nan 0.000 0.439 49 E N 0.805 121.000 120.200 -0.009 0.000 2.085 49 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 49 E C 2.182 178.779 176.600 -0.004 0.000 0.994 49 E CA 1.318 57.714 56.400 -0.006 0.000 0.801 49 E CB -0.465 29.230 29.700 -0.008 0.000 0.743 49 E HN 0.330 nan 8.360 nan 0.000 0.453 50 L N 0.319 121.538 121.223 -0.006 0.000 2.017 50 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 50 L C 2.993 179.865 176.870 0.003 0.000 1.073 50 L CA 1.676 56.515 54.840 -0.003 0.000 0.745 50 L CB -0.331 41.725 42.059 -0.006 0.000 0.894 50 L HN 0.121 nan 8.230 nan 0.000 0.432 51 R N 0.360 120.864 120.500 0.006 0.000 2.073 51 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 51 R C 1.313 177.619 176.300 0.009 0.000 1.134 51 R CA 1.428 57.536 56.100 0.012 0.000 0.952 51 R CB -0.212 30.096 30.300 0.014 0.000 0.850 51 R HN 0.484 nan 8.270 nan 0.000 0.433 52 E N -0.036 120.167 120.200 0.005 0.000 2.424 52 E HA 0.174 4.524 4.350 -0.001 0.000 0.237 52 E C 0.046 176.647 176.600 0.003 0.000 1.381 52 E CA 0.144 56.546 56.400 0.004 0.000 1.587 52 E CB 0.768 30.469 29.700 0.002 0.000 1.398 52 E HN 0.269 nan 8.360 nan 0.000 0.439 53 A N 0.477 123.299 122.820 0.003 0.000 2.733 53 A HA 0.522 4.842 4.320 -0.001 0.000 0.232 53 A C 1.450 179.036 177.584 0.003 0.000 1.251 53 A CA 0.008 52.047 52.037 0.002 0.000 1.015 53 A CB 0.358 19.359 19.000 0.001 0.000 1.291 53 A HN 0.619 nan 8.150 nan 0.000 0.595 54 G N -0.789 108.015 108.800 0.005 0.000 2.179 54 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.260 54 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.260 54 G C 0.267 175.170 174.900 0.006 0.000 0.977 54 G CA 0.211 45.315 45.100 0.006 0.000 0.641 54 G HN 1.046 nan 8.290 nan 0.000 0.533 55 V N 1.177 121.094 119.914 0.005 0.000 2.583 55 V HA 0.428 4.548 4.120 -0.001 0.000 0.287 55 V C 0.675 176.777 176.094 0.015 0.000 1.051 55 V CA -0.576 61.725 62.300 0.002 0.000 1.010 55 V CB 1.809 33.633 31.823 0.000 0.000 0.988 55 V HN 0.264 nan 8.190 nan 0.000 0.478 56 E N 3.531 123.734 120.200 0.005 0.000 1.996 56 E HA 0.555 4.905 4.350 -0.001 0.000 0.280 56 E C -0.193 176.443 176.600 0.061 0.000 1.092 56 E CA 0.036 56.458 56.400 0.037 0.000 0.862 56 E CB 1.006 30.700 29.700 -0.010 0.000 1.066 56 E HN 0.801 nan 8.360 nan 0.000 0.396 57 A N 3.722 126.623 122.820 0.135 0.000 2.527 57 A HA 0.750 5.069 4.320 -0.001 0.000 0.293 57 A C -0.828 176.880 177.584 0.207 0.000 1.117 57 A CA -0.650 51.488 52.037 0.169 0.000 0.723 57 A CB 1.872 20.905 19.000 0.055 0.000 1.313 57 A HN 0.500 nan 8.150 nan 0.000 0.411 58 D N -2.080 118.409 120.400 0.150 0.000 2.692 58 D HA 0.722 5.362 4.640 -0.001 0.000 0.303 58 D C -0.448 175.485 176.300 -0.612 0.000 1.278 58 D CA 0.873 54.828 54.000 -0.074 0.000 0.852 58 D CB 2.006 42.870 40.800 0.107 0.000 1.375 58 D HN 1.435 nan 8.370 nan 0.000 0.453 59 G N -0.170 108.080 108.800 -0.918 0.000 2.355 59 G HA2 0.581 4.541 3.960 -0.001 0.000 0.296 59 G HA3 0.581 4.541 3.960 -0.001 0.000 0.296 59 G C -1.772 172.790 174.900 -0.564 0.000 1.507 59 G CA -0.658 43.724 45.100 -1.197 0.000 0.823 59 G HN 0.633 nan 8.290 nan 0.000 0.569 60 R N -1.137 119.159 120.500 -0.340 0.000 2.668 60 R HA 0.767 5.106 4.340 -0.001 0.000 0.272 60 R C 0.166 176.445 176.300 -0.035 0.000 1.019 60 R CA -0.353 55.701 56.100 -0.076 0.000 0.894 60 R CB 1.163 31.510 30.300 0.078 0.000 1.228 60 R HN 0.938 nan 8.270 nan 0.000 0.460 61 T N -0.951 113.591 114.554 -0.021 0.000 2.906 61 T HA 0.251 4.601 4.350 -0.001 0.000 0.320 61 T C 0.210 174.917 174.700 0.012 0.000 1.088 61 T CA -0.193 61.900 62.100 -0.011 0.000 1.120 61 T CB 0.687 69.549 68.868 -0.009 0.000 1.000 61 T HN 0.849 nan 8.240 nan 0.000 0.550 62 C N 2.840 122.146 119.300 0.010 0.000 3.198 62 C HA 0.334 4.794 4.460 -0.001 0.000 0.438 62 C C -1.418 173.577 174.990 0.009 0.000 0.952 62 C CA -0.897 58.131 59.018 0.017 0.000 1.216 62 C CB 0.610 28.371 27.740 0.035 0.000 1.594 62 C HN 1.082 nan 8.230 nan 0.000 0.598 63 D N 3.745 124.148 120.400 0.006 0.000 2.316 63 D HA 0.156 4.796 4.640 -0.001 0.000 0.245 63 D C 0.955 177.254 176.300 -0.000 0.000 1.171 63 D CA 0.283 54.284 54.000 0.002 0.000 0.856 63 D CB 2.083 42.883 40.800 0.002 0.000 1.090 63 D HN 0.546 nan 8.370 nan 0.000 0.476 64 V N 5.141 125.053 119.914 -0.003 0.000 3.186 64 V HA -0.126 3.993 4.120 -0.001 0.000 0.270 64 V C 1.947 178.033 176.094 -0.012 0.000 1.149 64 V CA 1.408 63.702 62.300 -0.010 0.000 1.160 64 V CB -0.445 31.370 31.823 -0.012 0.000 0.758 64 V HN 0.456 nan 8.190 nan 0.000 0.516 65 R N -0.597 119.899 120.500 -0.007 0.000 2.317 65 R HA 0.172 4.512 4.340 -0.001 0.000 0.208 65 R C 0.739 177.040 176.300 0.002 0.000 0.914 65 R CA 0.252 56.350 56.100 -0.003 0.000 1.060 65 R CB 0.359 30.658 30.300 -0.001 0.000 1.015 65 R HN 0.366 nan 8.270 nan 0.000 0.498 66 S N 0.063 115.763 115.700 -0.001 0.000 2.530 66 S HA 0.181 4.651 4.470 -0.001 0.000 0.322 66 S C 1.256 175.853 174.600 -0.004 0.000 1.085 66 S CA -0.740 57.461 58.200 0.001 0.000 1.096 66 S CB 1.447 64.648 63.200 0.002 0.000 0.988 66 S HN -0.062 nan 8.310 nan 0.000 0.466 67 V N 7.255 127.167 119.914 -0.003 0.000 2.287 67 V HA -0.062 4.058 4.120 -0.001 0.000 0.248 67 V C -0.455 175.632 176.094 -0.012 0.000 1.053 67 V CA 1.863 64.156 62.300 -0.011 0.000 1.027 67 V CB -1.460 30.362 31.823 -0.001 0.000 0.646 67 V HN 0.742 nan 8.190 nan 0.000 0.447 68 P HA -0.159 nan 4.420 nan 0.000 0.217 68 P C 1.465 178.764 177.300 -0.003 0.000 1.150 68 P CA 1.463 64.561 63.100 -0.004 0.000 0.832 68 P CB 0.075 31.775 31.700 0.000 0.000 0.787 69 E N -0.347 119.853 120.200 -0.000 0.000 2.107 69 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 69 E C 2.275 178.878 176.600 0.006 0.000 0.982 69 E CA 0.624 57.027 56.400 0.006 0.000 0.809 69 E CB -0.386 29.319 29.700 0.007 0.000 0.756 69 E HN 0.257 nan 8.360 nan 0.000 0.459 70 I N 1.220 121.787 120.570 -0.005 0.000 2.179 70 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 70 I C 2.660 178.768 176.117 -0.016 0.000 1.088 70 I CA 1.226 62.519 61.300 -0.012 0.000 1.357 70 I CB -0.248 37.731 38.000 -0.035 0.000 1.051 70 I HN 0.146 nan 8.210 nan 0.000 0.409 71 E N 1.209 121.395 120.200 -0.023 0.000 2.070 71 E HA -0.293 4.057 4.350 -0.001 0.000 0.197 71 E C 2.218 178.806 176.600 -0.019 0.000 1.004 71 E CA 1.627 58.012 56.400 -0.026 0.000 0.805 71 E CB -0.064 29.622 29.700 -0.024 0.000 0.744 71 E HN 0.507 nan 8.360 nan 0.000 0.451 72 A N 0.746 123.563 122.820 -0.006 0.000 1.969 72 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 72 A C 2.076 179.669 177.584 0.014 0.000 1.169 72 A CA 1.125 53.162 52.037 0.001 0.000 0.635 72 A CB -0.529 18.477 19.000 0.011 0.000 0.810 72 A HN 0.382 nan 8.150 nan 0.000 0.445 73 L N 0.061 121.302 121.223 0.031 0.000 1.976 73 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 73 L C 2.385 179.260 176.870 0.008 0.000 1.071 73 L CA 2.168 57.054 54.840 0.078 0.000 0.746 73 L CB -0.741 41.370 42.059 0.087 0.000 0.890 73 L HN 0.146 nan 8.230 nan 0.000 0.432 74 V N 0.412 120.311 119.914 -0.024 0.000 2.332 74 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 74 V C 2.850 178.877 176.094 -0.112 0.000 1.055 74 V CA 1.720 63.978 62.300 -0.070 0.000 1.038 74 V CB -1.593 30.198 31.823 -0.053 0.000 0.651 74 V HN 0.637 nan 8.190 nan 0.000 0.450 75 A N 0.045 122.816 122.820 -0.082 0.000 1.940 75 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 75 A C 2.429 179.933 177.584 -0.133 0.000 1.176 75 A CA 2.229 54.214 52.037 -0.087 0.000 0.631 75 A CB -0.784 18.183 19.000 -0.055 0.000 0.814 75 A HN 0.599 nan 8.150 nan 0.000 0.446 76 A N -0.510 122.222 122.820 -0.146 0.000 1.933 76 A HA 0.017 4.337 4.320 -0.001 0.000 0.218 76 A C 2.224 179.501 177.584 -0.512 0.000 1.175 76 A CA 1.814 53.728 52.037 -0.205 0.000 0.628 76 A CB -0.899 18.082 19.000 -0.031 0.000 0.814 76 A HN 0.444 nan 8.150 nan 0.000 0.444 77 V N -0.356 119.120 119.914 -0.730 0.000 2.295 77 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 77 V C 2.505 178.362 176.094 -0.395 0.000 1.049 77 V CA 1.923 63.683 62.300 -0.901 0.000 1.024 77 V CB -1.114 30.347 31.823 -0.602 0.000 0.648 77 V HN 0.339 nan 8.190 nan 0.000 0.447 78 V N -0.262 119.505 119.914 -0.245 0.000 2.469 78 V HA -0.233 3.887 4.120 -0.001 0.000 0.251 78 V C 2.607 178.628 176.094 -0.122 0.000 1.064 78 V CA 2.022 64.242 62.300 -0.133 0.000 1.066 78 V CB -0.566 31.198 31.823 -0.098 0.000 0.667 78 V HN 0.544 nan 8.190 nan 0.000 0.461 79 E N -0.164 119.940 120.200 -0.159 0.000 2.230 79 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 79 E C 2.351 178.857 176.600 -0.157 0.000 0.987 79 E CA 0.509 56.833 56.400 -0.126 0.000 0.841 79 E CB 0.126 29.762 29.700 -0.107 0.000 0.783 79 E HN 0.454 nan 8.360 nan 0.000 0.481 80 R N -0.883 119.458 120.500 -0.265 0.000 2.140 80 R HA -0.035 4.304 4.340 -0.001 0.000 0.213 80 R C 0.955 176.992 176.300 -0.439 0.000 1.059 80 R CA 1.294 57.160 56.100 -0.389 0.000 1.000 80 R CB -0.039 29.947 30.300 -0.524 0.000 0.910 80 R HN 0.092 nan 8.270 nan 0.000 0.455 81 Y N -2.212 118.036 120.300 -0.086 0.000 2.476 81 Y HA 0.515 5.065 4.550 -0.001 0.000 0.274 81 Y C 0.726 176.593 175.900 -0.054 0.000 1.120 81 Y CA 0.178 58.249 58.100 -0.047 0.000 1.214 81 Y CB 1.029 39.472 38.460 -0.030 0.000 1.285 81 Y HN 0.206 nan 8.280 nan 0.000 0.520 82 G N 0.089 108.929 108.800 0.065 0.000 2.408 82 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.682 82 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.682 82 G C -3.004 171.896 174.900 -0.001 0.000 1.303 82 G CA -1.433 43.679 45.100 0.020 0.000 0.966 82 G HN -0.188 nan 8.290 nan 0.000 0.560 83 P HA 0.262 nan 4.420 nan 0.000 0.266 83 P C 0.393 177.685 177.300 -0.013 0.000 1.180 83 P CA -0.233 62.856 63.100 -0.018 0.000 0.765 83 P CB 0.490 32.181 31.700 -0.014 0.000 0.806 84 V N 3.570 123.473 119.914 -0.018 0.000 2.530 84 V HA 0.051 4.170 4.120 -0.001 0.000 0.282 84 V C 1.055 177.143 176.094 -0.010 0.000 1.048 84 V CA 0.572 62.866 62.300 -0.011 0.000 0.997 84 V CB 0.965 32.781 31.823 -0.011 0.000 0.987 84 V HN 0.599 nan 8.190 nan 0.000 0.477 85 D N 2.425 122.818 120.400 -0.011 0.000 2.369 85 D HA 0.111 4.751 4.640 -0.001 0.000 0.231 85 D C 0.165 176.457 176.300 -0.013 0.000 0.967 85 D CA 1.007 54.999 54.000 -0.015 0.000 0.905 85 D CB 0.961 41.748 40.800 -0.021 0.000 1.044 85 D HN 0.360 nan 8.370 nan 0.000 0.487 86 V N 2.681 122.590 119.914 -0.009 0.000 2.448 86 V HA 0.320 4.439 4.120 -0.001 0.000 0.295 86 V C -0.404 175.696 176.094 0.009 0.000 1.025 86 V CA -0.689 61.608 62.300 -0.005 0.000 0.859 86 V CB 2.874 34.691 31.823 -0.010 0.000 0.988 86 V HN 0.095 nan 8.190 nan 0.000 0.431 87 L N 6.400 127.631 121.223 0.012 0.000 2.349 87 L HA 0.670 5.010 4.340 -0.001 0.000 0.278 87 L C -1.159 175.726 176.870 0.025 0.000 0.996 87 L CA -0.402 54.452 54.840 0.023 0.000 0.825 87 L CB 1.986 44.059 42.059 0.024 0.000 1.243 87 L HN 0.466 nan 8.230 nan 0.000 0.412 88 V N 4.892 124.822 119.914 0.028 0.000 2.284 88 V HA 0.280 4.400 4.120 -0.001 0.000 0.274 88 V C 0.063 176.172 176.094 0.025 0.000 1.023 88 V CA -0.669 61.646 62.300 0.025 0.000 0.808 88 V CB 1.221 33.057 31.823 0.022 0.000 1.035 88 V HN 0.752 nan 8.190 nan 0.000 0.445 89 N N 3.629 122.344 118.700 0.025 0.000 2.402 89 N HA 0.109 4.849 4.740 -0.001 0.000 0.259 89 N C 0.891 176.408 175.510 0.011 0.000 1.167 89 N CA -0.138 52.921 53.050 0.015 0.000 0.949 89 N CB 0.452 38.946 38.487 0.012 0.000 1.212 89 N HN 0.686 nan 8.380 nan 0.000 0.493 90 N N 2.200 120.906 118.700 0.011 0.000 2.564 90 N HA 0.102 4.841 4.740 -0.001 0.000 0.202 90 N C -0.066 175.448 175.510 0.008 0.000 1.052 90 N CA -0.147 52.909 53.050 0.011 0.000 0.872 90 N CB 0.280 38.775 38.487 0.013 0.000 1.303 90 N HN 0.467 nan 8.380 nan 0.000 0.440 91 A N 0.372 123.195 122.820 0.005 0.000 2.558 91 A HA 0.433 4.752 4.320 -0.001 0.000 0.262 91 A C 0.617 178.202 177.584 0.001 0.000 1.049 91 A CA 0.908 52.947 52.037 0.003 0.000 0.804 91 A CB -1.102 17.898 19.000 -0.001 0.000 0.957 91 A HN 0.486 nan 8.150 nan 0.000 0.520 92 G N 1.546 110.353 108.800 0.012 0.000 2.798 92 G HA2 0.727 4.687 3.960 -0.001 0.000 0.286 92 G HA3 0.727 4.687 3.960 -0.001 0.000 0.286 92 G C -0.820 174.103 174.900 0.039 0.000 1.389 92 G CA -0.697 44.417 45.100 0.025 0.000 0.894 92 G HN 0.917 nan 8.290 nan 0.000 0.488 93 R N 0.516 121.060 120.500 0.074 0.000 2.563 93 R HA 0.350 4.689 4.340 -0.001 0.000 0.262 93 R C -3.119 173.252 176.300 0.119 0.000 1.128 93 R CA -1.237 54.899 56.100 0.061 0.000 0.969 93 R CB 2.713 33.026 30.300 0.022 0.000 1.251 93 R HN 0.500 nan 8.270 nan 0.000 0.442 94 P HA 0.513 nan 4.420 nan 0.000 0.277 94 P C -0.601 176.670 177.300 -0.047 0.000 1.271 94 P CA -0.145 62.883 63.100 -0.121 0.000 0.795 94 P CB 1.211 32.756 31.700 -0.258 0.000 1.101 95 G N -1.974 106.779 108.800 -0.078 0.000 2.318 95 G HA2 0.512 4.472 3.960 -0.001 0.000 0.306 95 G HA3 0.512 4.472 3.960 -0.001 0.000 0.306 95 G C -0.981 173.929 174.900 0.016 0.000 1.696 95 G CA 0.093 45.183 45.100 -0.017 0.000 0.905 95 G HN 0.785 nan 8.290 nan 0.000 0.700 96 G N -0.791 108.022 108.800 0.023 0.000 2.500 96 G HA2 1.089 5.048 3.960 -0.001 0.000 0.299 96 G HA3 1.089 5.048 3.960 -0.001 0.000 0.299 96 G C 0.170 175.112 174.900 0.069 0.000 1.242 96 G CA 1.033 46.176 45.100 0.071 0.000 0.859 96 G HN 2.607 nan 8.290 nan 0.000 0.481 97 G N -1.680 107.184 108.800 0.106 0.000 2.293 97 G HA2 0.516 4.476 3.960 -0.001 0.000 0.282 97 G HA3 0.516 4.476 3.960 -0.001 0.000 0.282 97 G C -0.113 174.893 174.900 0.177 0.000 1.299 97 G CA 0.497 45.632 45.100 0.058 0.000 1.018 97 G HN 2.179 nan 8.290 nan 0.000 0.478 98 A N -0.246 122.645 122.820 0.119 0.000 2.454 98 A HA 0.588 4.908 4.320 -0.001 0.000 0.260 98 A C 1.564 179.240 177.584 0.154 0.000 1.106 98 A CA 1.280 53.439 52.037 0.203 0.000 0.780 98 A CB 0.088 19.154 19.000 0.110 0.000 1.044 98 A HN 1.462 nan 8.150 nan 0.000 0.498 99 T N 2.600 117.249 114.554 0.157 0.000 2.881 99 T HA -0.114 4.235 4.350 -0.001 0.000 0.270 99 T C 1.976 176.715 174.700 0.064 0.000 1.068 99 T CA 1.803 63.972 62.100 0.116 0.000 1.131 99 T CB -0.124 68.803 68.868 0.099 0.000 0.871 99 T HN 0.877 nan 8.240 nan 0.000 0.479 100 A N 1.152 124.005 122.820 0.055 0.000 2.119 100 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 100 A C 2.032 179.630 177.584 0.024 0.000 1.153 100 A CA 0.772 52.825 52.037 0.026 0.000 0.692 100 A CB -0.016 18.999 19.000 0.025 0.000 0.799 100 A HN 0.331 nan 8.150 nan 0.000 0.458 101 E N -1.178 119.046 120.200 0.039 0.000 2.511 101 E HA 0.168 4.518 4.350 -0.001 0.000 0.209 101 E C -0.098 176.526 176.600 0.040 0.000 0.986 101 E CA -0.429 55.990 56.400 0.031 0.000 0.974 101 E CB -0.134 29.582 29.700 0.027 0.000 1.030 101 E HN 0.458 nan 8.360 nan 0.000 0.490 102 L N 2.220 123.480 121.223 0.062 0.000 2.578 102 L HA 0.008 4.348 4.340 -0.001 0.000 0.279 102 L C 0.126 177.042 176.870 0.077 0.000 1.227 102 L CA 0.144 55.036 54.840 0.088 0.000 0.900 102 L CB 0.460 42.605 42.059 0.144 0.000 1.144 102 L HN -0.010 nan 8.230 nan 0.000 0.496 103 A N 3.617 126.485 122.820 0.080 0.000 2.450 103 A HA 0.094 4.414 4.320 -0.001 0.000 0.255 103 A C 0.990 178.637 177.584 0.105 0.000 1.096 103 A CA 0.106 52.186 52.037 0.071 0.000 0.778 103 A CB 0.131 19.166 19.000 0.058 0.000 1.031 103 A HN 0.954 nan 8.150 nan 0.000 0.494 104 D N 1.095 121.541 120.400 0.076 0.000 2.158 104 D HA -0.225 4.415 4.640 -0.001 0.000 0.197 104 D C 1.573 177.961 176.300 0.147 0.000 0.995 104 D CA 2.057 56.113 54.000 0.093 0.000 0.846 104 D CB 0.221 41.043 40.800 0.037 0.000 0.941 104 D HN 0.722 nan 8.370 nan 0.000 0.456 105 E N -0.619 119.643 120.200 0.104 0.000 2.274 105 E HA -0.076 4.274 4.350 -0.001 0.000 0.194 105 E C 1.775 178.436 176.600 0.101 0.000 0.996 105 E CA 0.347 56.803 56.400 0.094 0.000 0.840 105 E CB -0.303 29.432 29.700 0.059 0.000 0.772 105 E HN 0.375 nan 8.360 nan 0.000 0.491 106 L N 0.149 121.441 121.223 0.115 0.000 2.072 106 L HA -0.013 4.327 4.340 -0.001 0.000 0.205 106 L C 2.095 179.038 176.870 0.121 0.000 1.079 106 L CA 1.703 56.602 54.840 0.098 0.000 0.752 106 L CB -0.835 41.281 42.059 0.095 0.000 0.906 106 L HN 0.396 nan 8.230 nan 0.000 0.436 107 W N 0.311 121.624 121.300 0.022 0.000 2.338 107 W HA -0.230 4.430 4.660 -0.001 0.000 0.304 107 W C 2.024 178.555 176.519 0.020 0.000 1.212 107 W CA 1.922 59.282 57.345 0.024 0.000 1.264 107 W CB -0.325 29.146 29.460 0.019 0.000 1.142 107 W HN 0.209 nan 8.180 nan 0.000 0.512 108 L N 0.262 121.625 121.223 0.234 0.000 2.093 108 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 108 L C 2.252 179.125 176.870 0.005 0.000 1.085 108 L CA 1.891 56.811 54.840 0.134 0.000 0.755 108 L CB -1.115 41.038 42.059 0.157 0.000 0.904 108 L HN -0.100 nan 8.230 nan 0.000 0.435 109 D N -0.072 120.332 120.400 0.007 0.000 2.097 109 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 109 D C 2.192 178.457 176.300 -0.057 0.000 0.984 109 D CA 1.040 55.032 54.000 -0.014 0.000 0.826 109 D CB 0.176 40.978 40.800 0.003 0.000 0.973 109 D HN -0.041 nan 8.370 nan 0.000 0.460 110 V N -0.074 119.783 119.914 -0.096 0.000 2.287 110 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 110 V C 2.551 178.530 176.094 -0.191 0.000 1.053 110 V CA 1.427 63.650 62.300 -0.129 0.000 1.027 110 V CB -0.439 31.288 31.823 -0.161 0.000 0.646 110 V HN 0.182 nan 8.190 nan 0.000 0.447 111 V N -0.255 119.480 119.914 -0.298 0.000 2.407 111 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 111 V C 2.389 178.402 176.094 -0.135 0.000 1.055 111 V CA 2.220 64.357 62.300 -0.272 0.000 1.049 111 V CB -0.553 31.076 31.823 -0.325 0.000 0.662 111 V HN 0.669 nan 8.190 nan 0.000 0.455 112 E N -0.387 119.760 120.200 -0.087 0.000 2.208 112 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 112 E C 2.092 178.667 176.600 -0.042 0.000 0.988 112 E CA 1.413 57.788 56.400 -0.042 0.000 0.828 112 E CB 0.101 29.793 29.700 -0.013 0.000 0.763 112 E HN 0.627 nan 8.360 nan 0.000 0.478 113 T N 0.056 114.579 114.554 -0.052 0.000 2.866 113 T HA 0.007 4.357 4.350 -0.001 0.000 0.250 113 T C 1.471 176.139 174.700 -0.052 0.000 1.033 113 T CA 1.072 63.148 62.100 -0.040 0.000 1.145 113 T CB -0.219 68.632 68.868 -0.028 0.000 0.866 113 T HN 0.250 nan 8.240 nan 0.000 0.434 114 N N 0.676 119.332 118.700 -0.073 0.000 2.207 114 N HA 0.149 4.889 4.740 -0.001 0.000 0.182 114 N C 1.821 177.267 175.510 -0.106 0.000 1.020 114 N CA 0.617 53.613 53.050 -0.090 0.000 0.858 114 N CB 0.155 38.567 38.487 -0.125 0.000 0.991 114 N HN 0.155 nan 8.380 nan 0.000 0.427 115 L N 0.419 121.572 121.223 -0.117 0.000 2.265 115 L HA 0.040 4.380 4.340 -0.001 0.000 0.195 115 L C 1.885 178.682 176.870 -0.122 0.000 1.083 115 L CA 0.951 55.718 54.840 -0.122 0.000 0.798 115 L CB -0.275 41.715 42.059 -0.114 0.000 0.989 115 L HN 0.078 nan 8.230 nan 0.000 0.472 116 T N -0.379 114.130 114.554 -0.074 0.000 2.867 116 T HA -0.093 4.257 4.350 -0.001 0.000 0.268 116 T C 1.602 176.302 174.700 -0.001 0.000 1.057 116 T CA 1.108 63.202 62.100 -0.009 0.000 1.136 116 T CB -0.473 68.404 68.868 0.016 0.000 0.874 116 T HN 0.566 nan 8.240 nan 0.000 0.466 117 G N 1.119 109.894 108.800 -0.042 0.000 2.422 117 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.218 117 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.218 117 G C 1.667 176.514 174.900 -0.088 0.000 1.146 117 G CA 0.800 45.869 45.100 -0.051 0.000 0.769 117 G HN 0.440 nan 8.290 nan 0.000 0.547 118 V N 0.539 120.378 119.914 -0.125 0.000 2.343 118 V HA -0.129 3.991 4.120 -0.001 0.000 0.247 118 V C 2.318 178.238 176.094 -0.290 0.000 1.051 118 V CA 1.817 64.011 62.300 -0.175 0.000 1.036 118 V CB -0.667 31.033 31.823 -0.204 0.000 0.654 118 V HN 0.407 nan 8.190 nan 0.000 0.451 119 F N 1.582 121.188 119.950 -0.573 0.000 2.075 119 F HA -0.163 4.363 4.527 -0.002 0.000 0.297 119 F C 2.555 178.236 175.800 -0.198 0.000 1.113 119 F CA 1.787 59.426 58.000 -0.602 0.000 1.218 119 F CB -0.476 38.227 39.000 -0.494 0.000 0.984 119 F HN -0.067 nan 8.300 nan 0.000 0.472 120 R N -0.103 120.140 120.500 -0.429 0.000 2.096 120 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 120 R C 2.135 178.254 176.300 -0.302 0.000 1.127 120 R CA 1.672 57.503 56.100 -0.449 0.000 0.968 120 R CB -0.629 29.569 30.300 -0.169 0.000 0.861 120 R HN 0.299 nan 8.270 nan 0.000 0.440 121 V N 0.412 120.213 119.914 -0.189 0.000 2.488 121 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 121 V C 2.469 178.507 176.094 -0.095 0.000 1.046 121 V CA 2.073 64.306 62.300 -0.111 0.000 1.053 121 V CB -0.421 31.367 31.823 -0.057 0.000 0.679 121 V HN 0.547 nan 8.190 nan 0.000 0.458 122 T N -1.100 113.404 114.554 -0.083 0.000 2.777 122 T HA -0.257 4.093 4.350 -0.001 0.000 0.266 122 T C 1.882 176.565 174.700 -0.030 0.000 1.040 122 T CA 1.679 63.783 62.100 0.007 0.000 1.141 122 T CB -0.298 68.671 68.868 0.169 0.000 0.868 122 T HN 0.452 nan 8.240 nan 0.000 0.444 123 K N 0.607 120.917 120.400 -0.149 0.000 2.057 123 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 123 K C 2.604 179.127 176.600 -0.127 0.000 1.049 123 K CA 1.578 57.760 56.287 -0.175 0.000 0.931 123 K CB -0.211 32.009 32.500 -0.467 0.000 0.714 123 K HN 0.291 nan 8.250 nan 0.000 0.440 124 Q N 0.449 120.163 119.800 -0.144 0.000 2.119 124 Q HA -0.054 4.286 4.340 -0.001 0.000 0.201 124 Q C 1.765 177.729 176.000 -0.059 0.000 0.972 124 Q CA 1.272 57.018 55.803 -0.095 0.000 0.847 124 Q CB 0.111 28.793 28.738 -0.095 0.000 0.903 124 Q HN 0.191 nan 8.270 nan 0.000 0.433 125 V N 0.143 120.028 119.914 -0.048 0.000 2.871 125 V HA -0.121 3.999 4.120 -0.001 0.000 0.256 125 V C 1.926 178.008 176.094 -0.020 0.000 1.082 125 V CA 0.918 63.201 62.300 -0.028 0.000 1.105 125 V CB -0.310 31.505 31.823 -0.014 0.000 0.713 125 V HN 0.325 nan 8.190 nan 0.000 0.473 126 L N -1.031 120.181 121.223 -0.018 0.000 2.095 126 L HA -0.020 4.320 4.340 -0.001 0.000 0.204 126 L C 2.533 179.396 176.870 -0.013 0.000 1.080 126 L CA 1.138 55.974 54.840 -0.008 0.000 0.759 126 L CB -0.346 41.716 42.059 0.005 0.000 0.914 126 L HN 0.220 nan 8.230 nan 0.000 0.439 127 K N 0.112 120.500 120.400 -0.021 0.000 2.065 127 K HA 0.151 4.470 4.320 -0.001 0.000 0.211 127 K C 2.081 178.666 176.600 -0.023 0.000 1.025 127 K CA 1.184 57.460 56.287 -0.019 0.000 0.948 127 K CB -0.820 31.667 32.500 -0.021 0.000 0.798 127 K HN 0.069 nan 8.250 nan 0.000 0.450 128 A N 1.186 123.987 122.820 -0.031 0.000 2.015 128 A HA -0.033 4.287 4.320 -0.001 0.000 0.219 128 A C 2.242 179.804 177.584 -0.037 0.000 1.163 128 A CA 1.941 53.958 52.037 -0.033 0.000 0.646 128 A CB -1.051 17.926 19.000 -0.038 0.000 0.806 128 A HN 0.440 nan 8.150 nan 0.000 0.448 129 G N -1.506 107.273 108.800 -0.036 0.000 2.509 129 G HA2 0.254 4.214 3.960 -0.001 0.000 0.218 129 G HA3 0.254 4.214 3.960 -0.001 0.000 0.218 129 G C 1.319 176.202 174.900 -0.029 0.000 1.124 129 G CA 0.726 45.804 45.100 -0.036 0.000 0.776 129 G HN 1.656 nan 8.290 nan 0.000 0.547 130 G N -0.572 108.214 108.800 -0.024 0.000 2.159 130 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.256 130 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.256 130 G C 1.057 175.948 174.900 -0.014 0.000 0.977 130 G CA 1.010 46.099 45.100 -0.018 0.000 0.652 130 G HN 0.455 nan 8.290 nan 0.000 0.531 131 M N -0.396 119.196 119.600 -0.013 0.000 2.064 131 M HA 0.214 4.694 4.480 -0.001 0.000 0.260 131 M C 2.390 178.684 176.300 -0.009 0.000 1.073 131 M CA 1.863 57.156 55.300 -0.010 0.000 1.124 131 M CB -0.245 32.350 32.600 -0.008 0.000 1.326 131 M HN 0.232 nan 8.290 nan 0.000 0.410 132 L N 0.919 122.138 121.223 -0.007 0.000 2.079 132 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 132 L C 2.189 179.056 176.870 -0.006 0.000 1.081 132 L CA 2.520 57.357 54.840 -0.005 0.000 0.752 132 L CB -1.121 40.937 42.059 -0.002 0.000 0.896 132 L HN 0.590 nan 8.230 nan 0.000 0.433 133 E N -1.062 119.133 120.200 -0.007 0.000 2.170 133 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 133 E C 2.159 178.755 176.600 -0.008 0.000 0.981 133 E CA 0.143 56.538 56.400 -0.007 0.000 0.830 133 E CB -0.516 29.179 29.700 -0.008 0.000 0.775 133 E HN 0.355 nan 8.360 nan 0.000 0.470 134 R N 1.002 121.497 120.500 -0.009 0.000 2.237 134 R HA -0.070 4.270 4.340 -0.001 0.000 0.219 134 R C 1.308 177.602 176.300 -0.009 0.000 1.080 134 R CA 1.301 57.396 56.100 -0.009 0.000 0.995 134 R CB -0.294 29.999 30.300 -0.010 0.000 0.875 134 R HN 0.427 nan 8.270 nan 0.000 0.462 135 G N 0.069 108.863 108.800 -0.009 0.000 2.267 135 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.257 135 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.257 135 G C 0.304 175.197 174.900 -0.012 0.000 0.998 135 G CA 0.924 46.019 45.100 -0.010 0.000 0.620 135 G HN 0.652 nan 8.290 nan 0.000 0.529 136 T N -2.501 112.046 114.554 -0.013 0.000 2.888 136 T HA 0.960 5.310 4.350 -0.001 0.000 0.288 136 T C 0.194 174.884 174.700 -0.016 0.000 1.063 136 T CA 0.173 62.263 62.100 -0.015 0.000 1.010 136 T CB 2.503 71.362 68.868 -0.016 0.000 1.214 136 T HN 2.201 nan 8.240 nan 0.000 0.533 137 G N -0.144 108.644 108.800 -0.019 0.000 2.350 137 G HA2 0.451 4.411 3.960 -0.001 0.000 0.305 137 G HA3 0.451 4.411 3.960 -0.001 0.000 0.305 137 G C -1.893 172.993 174.900 -0.023 0.000 1.479 137 G CA -1.166 43.923 45.100 -0.019 0.000 0.949 137 G HN 0.778 nan 8.290 nan 0.000 0.651 138 R N -0.419 120.069 120.500 -0.021 0.000 2.574 138 R HA 0.741 5.081 4.340 -0.001 0.000 0.288 138 R C -0.923 175.370 176.300 -0.012 0.000 1.004 138 R CA -0.786 55.298 56.100 -0.026 0.000 0.895 138 R CB 1.635 31.912 30.300 -0.039 0.000 1.191 138 R HN 0.956 nan 8.270 nan 0.000 0.444 139 I N 3.746 124.312 120.570 -0.005 0.000 2.468 139 I HA 0.505 4.675 4.170 -0.001 0.000 0.285 139 I C -1.610 174.517 176.117 0.018 0.000 1.039 139 I CA -0.790 60.519 61.300 0.015 0.000 1.074 139 I CB 1.704 39.725 38.000 0.035 0.000 1.228 139 I HN 0.332 nan 8.210 nan 0.000 0.436 140 V N 6.869 126.795 119.914 0.019 0.000 2.448 140 V HA 0.506 4.626 4.120 -0.001 0.000 0.295 140 V C -0.367 175.746 176.094 0.033 0.000 1.025 140 V CA -0.684 61.628 62.300 0.020 0.000 0.859 140 V CB 1.646 33.474 31.823 0.009 0.000 0.988 140 V HN 0.708 nan 8.190 nan 0.000 0.431 141 N N 4.497 123.221 118.700 0.040 0.000 2.408 141 N HA 0.465 5.205 4.740 -0.001 0.000 0.280 141 N C -0.772 174.750 175.510 0.020 0.000 1.002 141 N CA -0.611 52.463 53.050 0.041 0.000 0.907 141 N CB 2.294 40.824 38.487 0.073 0.000 1.161 141 N HN 0.414 nan 8.380 nan 0.000 0.488 142 I N 2.097 122.673 120.570 0.011 0.000 2.294 142 I HA 0.159 4.329 4.170 -0.001 0.000 0.295 142 I C 1.276 177.384 176.117 -0.016 0.000 1.098 142 I CA -0.216 61.086 61.300 0.003 0.000 1.277 142 I CB -0.526 37.480 38.000 0.010 0.000 1.434 142 I HN 0.501 nan 8.210 nan 0.000 0.498 143 A N 5.202 128.003 122.820 -0.032 0.000 3.585 143 A HA 0.669 4.988 4.320 -0.001 0.000 0.191 143 A C 0.703 178.239 177.584 -0.079 0.000 1.981 143 A CA 0.562 52.555 52.037 -0.074 0.000 1.145 143 A CB 0.305 19.253 19.000 -0.087 0.000 1.217 143 A HN 0.651 nan 8.150 nan 0.000 0.404 144 S N -4.525 111.119 115.700 -0.093 0.000 2.707 144 S HA 0.248 4.717 4.470 -0.001 0.000 0.268 144 S C 0.394 174.940 174.600 -0.090 0.000 1.004 144 S CA 0.644 58.810 58.200 -0.058 0.000 0.902 144 S CB -0.329 62.856 63.200 -0.025 0.000 1.157 144 S HN 1.262 nan 8.310 nan 0.000 0.468 145 T N -0.133 114.391 114.554 -0.050 0.000 3.088 145 T HA 0.216 4.566 4.350 -0.001 0.000 0.259 145 T C 1.765 176.428 174.700 -0.062 0.000 1.122 145 T CA 1.109 63.168 62.100 -0.070 0.000 1.095 145 T CB -0.637 68.221 68.868 -0.016 0.000 0.930 145 T HN 1.063 nan 8.240 nan 0.000 0.508 146 G N 0.872 109.661 108.800 -0.018 0.000 2.848 146 G HA2 0.289 4.248 3.960 -0.001 0.000 0.208 146 G HA3 0.289 4.248 3.960 -0.001 0.000 0.208 146 G C 1.270 176.119 174.900 -0.086 0.000 1.152 146 G CA 0.189 45.314 45.100 0.042 0.000 0.789 146 G HN 0.605 nan 8.290 nan 0.000 0.531 147 G N -0.410 108.222 108.800 -0.281 0.000 3.189 147 G HA2 0.257 4.217 3.960 -0.001 0.000 0.225 147 G HA3 0.257 4.217 3.960 -0.001 0.000 0.225 147 G C 1.237 175.512 174.900 -1.041 0.000 1.159 147 G CA 0.001 44.767 45.100 -0.556 0.000 0.763 147 G HN 0.426 nan 8.290 nan 0.000 0.549 148 K N -1.038 118.945 120.400 -0.695 0.000 2.550 148 K HA 0.175 4.494 4.320 -0.001 0.000 0.205 148 K C 0.438 177.067 176.600 0.049 0.000 1.429 148 K CA 0.152 56.193 56.287 -0.409 0.000 0.997 148 K CB 0.798 32.994 32.500 -0.507 0.000 1.328 148 K HN 0.247 nan 8.250 nan 0.000 0.546 149 Q N -0.070 119.778 119.800 0.080 0.000 2.351 149 Q HA 0.453 4.793 4.340 -0.001 0.000 0.273 149 Q C -0.313 175.862 176.000 0.292 0.000 1.077 149 Q CA -1.028 54.908 55.803 0.221 0.000 0.843 149 Q CB 1.903 30.721 28.738 0.134 0.000 1.367 149 Q HN 0.087 nan 8.270 nan 0.000 0.449 150 G N 0.072 109.003 108.800 0.219 0.000 2.395 150 G HA2 0.460 4.420 3.960 -0.001 0.000 0.283 150 G HA3 0.460 4.420 3.960 -0.001 0.000 0.283 150 G C -0.757 174.220 174.900 0.128 0.000 1.178 150 G CA -0.332 44.867 45.100 0.164 0.000 0.837 150 G HN 0.292 nan 8.290 nan 0.000 0.518 151 V N 3.036 123.028 119.914 0.129 0.000 2.350 151 V HA 0.175 4.295 4.120 -0.001 0.000 0.285 151 V C 0.465 176.603 176.094 0.073 0.000 1.014 151 V CA -0.812 61.552 62.300 0.107 0.000 0.831 151 V CB 1.290 33.195 31.823 0.137 0.000 1.000 151 V HN 0.595 nan 8.190 nan 0.000 0.433 152 V N 6.124 126.053 119.914 0.024 0.000 2.720 152 V HA 0.012 4.131 4.120 -0.001 0.000 0.307 152 V C 1.254 177.324 176.094 -0.039 0.000 1.071 152 V CA 0.642 62.885 62.300 -0.094 0.000 1.199 152 V CB -0.641 31.090 31.823 -0.154 0.000 0.900 152 V HN 1.087 nan 8.190 nan 0.000 0.494 153 H N 1.436 120.555 119.070 0.083 0.000 2.899 153 H HA -0.211 4.344 4.556 -0.001 0.000 0.282 153 H C 0.751 176.121 175.328 0.070 0.000 1.198 153 H CA 1.001 57.093 56.048 0.074 0.000 1.140 153 H CB -1.339 28.463 29.762 0.067 0.000 1.317 153 H HN 0.930 nan 8.280 nan 0.000 0.375 154 A N -0.826 122.088 122.820 0.158 0.000 2.843 154 A HA 0.719 5.039 4.320 -0.001 0.000 0.248 154 A C 1.598 179.292 177.584 0.184 0.000 0.904 154 A CA 0.629 52.761 52.037 0.157 0.000 1.091 154 A CB 0.104 19.187 19.000 0.139 0.000 1.208 154 A HN 0.394 nan 8.150 nan 0.000 0.476 155 A N 2.052 124.983 122.820 0.184 0.000 1.865 155 A HA 0.005 4.325 4.320 -0.001 0.000 0.217 155 A C 0.407 178.106 177.584 0.192 0.000 1.191 155 A CA 2.134 54.304 52.037 0.221 0.000 0.623 155 A CB -1.235 17.938 19.000 0.289 0.000 0.826 155 A HN 0.460 nan 8.150 nan 0.000 0.444 156 P HA -0.208 nan 4.420 nan 0.000 0.215 156 P C 1.524 178.675 177.300 -0.249 0.000 1.153 156 P CA 1.549 64.413 63.100 -0.392 0.000 0.853 156 P CB -0.286 31.231 31.700 -0.305 0.000 0.788 157 Y N 1.712 121.924 120.300 -0.147 0.000 2.097 157 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 157 Y C 2.650 178.522 175.900 -0.046 0.000 1.152 157 Y CA 2.209 60.249 58.100 -0.099 0.000 1.136 157 Y CB -0.987 37.443 38.460 -0.050 0.000 0.975 157 Y HN -0.107 nan 8.280 nan 0.000 0.498 158 S N 0.271 116.014 115.700 0.071 0.000 2.370 158 S HA -0.262 4.207 4.470 -0.001 0.000 0.226 158 S C 2.240 176.876 174.600 0.060 0.000 1.033 158 S CA 1.195 59.446 58.200 0.086 0.000 1.011 158 S CB -0.901 62.392 63.200 0.156 0.000 0.852 158 S HN 0.647 nan 8.310 nan 0.000 0.457 159 A N 1.857 124.654 122.820 -0.038 0.000 1.855 159 A HA -0.111 4.209 4.320 -0.001 0.000 0.215 159 A C 2.405 179.934 177.584 -0.093 0.000 1.191 159 A CA 2.108 54.115 52.037 -0.051 0.000 0.613 159 A CB -1.246 17.748 19.000 -0.010 0.000 0.829 159 A HN 0.630 nan 8.150 nan 0.000 0.442 160 S N -0.080 115.482 115.700 -0.229 0.000 2.359 160 S HA -0.269 4.201 4.470 -0.001 0.000 0.223 160 S C 1.963 176.452 174.600 -0.185 0.000 1.039 160 S CA 1.897 59.958 58.200 -0.231 0.000 1.042 160 S CB -0.404 62.620 63.200 -0.292 0.000 0.915 160 S HN 0.349 nan 8.310 nan 0.000 0.439 161 K N 0.964 121.198 120.400 -0.277 0.000 1.991 161 K HA -0.016 4.304 4.320 -0.001 0.000 0.212 161 K C 2.245 178.784 176.600 -0.102 0.000 1.049 161 K CA 1.898 58.025 56.287 -0.267 0.000 0.932 161 K CB -1.087 31.135 32.500 -0.463 0.000 0.717 161 K HN 0.633 nan 8.250 nan 0.000 0.441 162 H N -1.095 117.901 119.070 -0.122 0.000 2.321 162 H HA -0.138 4.417 4.556 -0.001 0.000 0.295 162 H C 1.898 177.218 175.328 -0.014 0.000 1.102 162 H CA 1.684 57.707 56.048 -0.042 0.000 1.266 162 H CB -0.261 29.496 29.762 -0.009 0.000 1.363 162 H HN 0.409 nan 8.280 nan 0.000 0.492 163 G N 0.088 108.953 108.800 0.108 0.000 2.462 163 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.220 163 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.220 163 G C 1.928 176.879 174.900 0.085 0.000 1.121 163 G CA 0.901 46.047 45.100 0.077 0.000 0.758 163 G HN 0.253 nan 8.290 nan 0.000 0.559 164 V N 0.322 120.258 119.914 0.037 0.000 2.427 164 V HA -0.136 3.984 4.120 -0.001 0.000 0.248 164 V C 2.987 179.146 176.094 0.109 0.000 1.051 164 V CA 1.324 63.663 62.300 0.064 0.000 1.048 164 V CB -0.039 31.776 31.823 -0.013 0.000 0.666 164 V HN 0.262 nan 8.190 nan 0.000 0.456 165 V N 0.793 120.734 119.914 0.044 0.000 2.427 165 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 165 V C 2.595 178.731 176.094 0.069 0.000 1.051 165 V CA 2.073 64.391 62.300 0.031 0.000 1.048 165 V CB -1.289 30.516 31.823 -0.031 0.000 0.666 165 V HN 0.604 nan 8.190 nan 0.000 0.456 166 G N -0.786 108.072 108.800 0.097 0.000 2.421 166 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.216 166 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.216 166 G C 1.578 176.544 174.900 0.110 0.000 1.171 166 G CA 0.957 46.116 45.100 0.098 0.000 0.775 166 G HN 0.510 nan 8.290 nan 0.000 0.543 167 F N 2.036 121.996 119.950 0.016 0.000 2.216 167 F HA -0.046 4.481 4.527 0.000 0.000 0.300 167 F C 2.733 178.550 175.800 0.029 0.000 1.085 167 F CA 1.947 59.961 58.000 0.024 0.000 1.326 167 F CB -0.202 38.820 39.000 0.037 0.000 1.027 167 F HN 0.095 nan 8.300 nan 0.000 0.497 168 T N 0.605 115.216 114.554 0.097 0.000 2.701 168 T HA -0.174 4.176 4.350 -0.001 0.000 0.263 168 T C 1.920 176.571 174.700 -0.082 0.000 1.040 168 T CA 1.700 63.800 62.100 0.002 0.000 1.147 168 T CB -0.222 68.684 68.868 0.063 0.000 0.865 168 T HN 0.225 nan 8.240 nan 0.000 0.426 169 K N 1.054 121.430 120.400 -0.039 0.000 2.057 169 K HA 0.011 4.331 4.320 -0.001 0.000 0.207 169 K C 2.640 179.192 176.600 -0.080 0.000 1.049 169 K CA 1.212 57.475 56.287 -0.040 0.000 0.931 169 K CB -0.265 32.233 32.500 -0.003 0.000 0.714 169 K HN 0.276 nan 8.250 nan 0.000 0.440 170 A N 1.563 124.314 122.820 -0.115 0.000 1.873 170 A HA -0.113 4.206 4.320 -0.001 0.000 0.215 170 A C 2.025 179.486 177.584 -0.206 0.000 1.186 170 A CA 0.917 52.871 52.037 -0.137 0.000 0.616 170 A CB -0.511 18.414 19.000 -0.125 0.000 0.823 170 A HN 0.220 nan 8.150 nan 0.000 0.442 171 L N -0.242 120.757 121.223 -0.374 0.000 2.201 171 L HA -0.066 4.274 4.340 -0.001 0.000 0.212 171 L C 2.257 179.009 176.870 -0.196 0.000 1.105 171 L CA 1.893 56.513 54.840 -0.366 0.000 0.775 171 L CB -1.272 40.390 42.059 -0.661 0.000 0.913 171 L HN 0.428 nan 8.230 nan 0.000 0.440 172 G N 0.004 108.710 108.800 -0.157 0.000 2.394 172 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.214 172 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.214 172 G C 1.632 176.492 174.900 -0.067 0.000 1.176 172 G CA 0.484 45.530 45.100 -0.089 0.000 0.786 172 G HN 0.351 nan 8.290 nan 0.000 0.533 173 L N 1.078 122.263 121.223 -0.064 0.000 2.079 173 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 173 L C 2.963 179.806 176.870 -0.044 0.000 1.081 173 L CA 1.862 56.675 54.840 -0.045 0.000 0.752 173 L CB -0.449 41.587 42.059 -0.039 0.000 0.896 173 L HN 0.565 nan 8.230 nan 0.000 0.433 174 E N 0.314 120.480 120.200 -0.057 0.000 2.358 174 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 174 E C 1.714 178.292 176.600 -0.037 0.000 1.010 174 E CA 0.726 57.100 56.400 -0.044 0.000 0.856 174 E CB 0.011 29.682 29.700 -0.049 0.000 0.795 174 E HN 0.533 nan 8.360 nan 0.000 0.504 175 L N 0.282 121.479 121.223 -0.044 0.000 2.808 175 L HA 0.391 4.730 4.340 -0.001 0.000 0.246 175 L C 2.156 179.009 176.870 -0.028 0.000 1.153 175 L CA 0.137 54.957 54.840 -0.033 0.000 0.956 175 L CB 0.302 42.340 42.059 -0.036 0.000 1.270 175 L HN 0.178 nan 8.230 nan 0.000 0.528 176 A N 1.660 124.463 122.820 -0.029 0.000 1.927 176 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 176 A C 2.121 179.694 177.584 -0.018 0.000 1.185 176 A CA 1.813 53.836 52.037 -0.023 0.000 0.639 176 A CB -0.399 18.589 19.000 -0.021 0.000 0.820 176 A HN 0.491 nan 8.150 nan 0.000 0.451 177 R N 0.851 121.341 120.500 -0.016 0.000 2.547 177 R HA 0.042 4.381 4.340 -0.001 0.000 0.258 177 R C 0.744 177.036 176.300 -0.012 0.000 1.115 177 R CA 1.230 57.322 56.100 -0.013 0.000 1.152 177 R CB -1.713 28.580 30.300 -0.011 0.000 1.221 177 R HN 0.543 nan 8.270 nan 0.000 0.539 178 T N -5.232 109.313 114.554 -0.015 0.000 2.999 178 T HA 0.289 4.638 4.350 -0.001 0.000 0.247 178 T C 1.309 176.001 174.700 -0.014 0.000 1.012 178 T CA 0.616 62.708 62.100 -0.013 0.000 1.048 178 T CB 0.344 69.204 68.868 -0.014 0.000 1.020 178 T HN 0.327 nan 8.240 nan 0.000 0.478 179 G N 1.340 110.130 108.800 -0.017 0.000 2.192 179 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.193 179 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.193 179 G C -0.124 174.763 174.900 -0.021 0.000 0.999 179 G CA -0.223 44.866 45.100 -0.018 0.000 0.659 179 G HN 0.616 nan 8.290 nan 0.000 0.503 180 I N 2.619 123.177 120.570 -0.021 0.000 2.377 180 I HA 0.511 4.681 4.170 -0.001 0.000 0.293 180 I C 0.703 176.804 176.117 -0.027 0.000 0.987 180 I CA -0.458 60.828 61.300 -0.023 0.000 1.185 180 I CB 1.853 39.843 38.000 -0.018 0.000 1.341 180 I HN 0.216 nan 8.210 nan 0.000 0.455 181 T N 2.847 117.382 114.554 -0.031 0.000 2.940 181 T HA 0.779 5.129 4.350 -0.001 0.000 0.288 181 T C -0.488 174.194 174.700 -0.029 0.000 1.033 181 T CA -0.777 61.302 62.100 -0.035 0.000 1.033 181 T CB 2.188 71.028 68.868 -0.047 0.000 1.079 181 T HN 0.250 nan 8.240 nan 0.000 0.496 182 V N 1.926 121.822 119.914 -0.030 0.000 2.612 182 V HA 0.565 4.684 4.120 -0.001 0.000 0.301 182 V C -0.804 175.281 176.094 -0.015 0.000 1.059 182 V CA -0.839 61.450 62.300 -0.019 0.000 0.886 182 V CB 1.289 33.089 31.823 -0.038 0.000 1.007 182 V HN 1.058 nan 8.190 nan 0.000 0.426 183 N N 1.485 120.184 118.700 -0.002 0.000 2.647 183 N HA 0.901 5.641 4.740 -0.001 0.000 0.266 183 N C -1.027 174.492 175.510 0.016 0.000 1.373 183 N CA -0.620 52.431 53.050 0.002 0.000 0.807 183 N CB 2.319 40.802 38.487 -0.006 0.000 1.513 183 N HN 0.898 nan 8.380 nan 0.000 0.505 184 A N 0.552 123.380 122.820 0.013 0.000 2.374 184 A HA 0.632 4.951 4.320 -0.001 0.000 0.305 184 A C -1.171 176.414 177.584 0.002 0.000 1.053 184 A CA -0.512 51.532 52.037 0.011 0.000 0.726 184 A CB 0.906 19.910 19.000 0.006 0.000 1.229 184 A HN 0.361 nan 8.150 nan 0.000 0.431 185 V N 1.375 121.293 119.914 0.005 0.000 2.407 185 V HA 0.261 4.380 4.120 -0.001 0.000 0.278 185 V C -0.287 175.800 176.094 -0.010 0.000 1.037 185 V CA -0.410 61.895 62.300 0.007 0.000 0.900 185 V CB 0.940 32.776 31.823 0.021 0.000 0.983 185 V HN 0.930 nan 8.190 nan 0.000 0.459 186 C N 7.579 126.864 119.300 -0.024 0.000 2.250 186 C HA 0.421 4.881 4.460 -0.001 0.000 0.319 186 C C -2.240 172.739 174.990 -0.018 0.000 1.124 186 C CA -1.519 57.474 59.018 -0.041 0.000 1.527 186 C CB -0.076 27.612 27.740 -0.086 0.000 2.001 186 C HN 0.628 nan 8.230 nan 0.000 0.435 187 P HA 0.288 nan 4.420 nan 0.000 0.271 187 P C 0.508 177.827 177.300 0.033 0.000 1.218 187 P CA 0.589 63.706 63.100 0.027 0.000 0.780 187 P CB 0.865 32.586 31.700 0.036 0.000 0.901 188 G N 1.092 109.934 108.800 0.071 0.000 3.329 188 G HA2 0.257 4.216 3.960 -0.001 0.000 0.180 188 G HA3 0.257 4.216 3.960 -0.001 0.000 0.180 188 G C -0.848 174.124 174.900 0.121 0.000 1.640 188 G CA -0.306 44.865 45.100 0.118 0.000 1.018 188 G HN 0.321 nan 8.290 nan 0.000 0.581 189 F N 1.158 121.119 119.950 0.019 0.000 2.434 189 F HA 0.444 4.971 4.527 -0.001 0.000 0.358 189 F C 0.288 176.191 175.800 0.173 0.000 1.136 189 F CA -0.484 57.559 58.000 0.071 0.000 1.157 189 F CB 1.000 39.961 39.000 -0.064 0.000 1.167 189 F HN -0.146 nan 8.300 nan 0.000 0.539 190 V N 2.772 122.849 119.914 0.271 0.000 2.435 190 V HA 0.215 4.334 4.120 -0.001 0.000 0.290 190 V C 0.202 176.366 176.094 0.117 0.000 1.030 190 V CA -1.075 61.342 62.300 0.195 0.000 0.881 190 V CB 1.661 33.542 31.823 0.097 0.000 0.983 190 V HN 0.481 nan 8.190 nan 0.000 0.445 191 E N 4.221 124.450 120.200 0.048 0.000 1.800 191 E HA 0.166 4.515 4.350 -0.001 0.000 0.262 191 E C 0.295 176.846 176.600 -0.083 0.000 1.219 191 E CA 0.087 56.394 56.400 -0.155 0.000 1.051 191 E CB -0.394 29.247 29.700 -0.098 0.000 1.074 191 E HN 0.925 nan 8.360 nan 0.000 0.433 192 T N 0.290 114.797 114.554 -0.080 0.000 2.773 192 T HA 0.460 4.810 4.350 -0.001 0.000 0.278 192 T C -1.822 172.847 174.700 -0.050 0.000 1.011 192 T CA -1.887 60.187 62.100 -0.043 0.000 1.014 192 T CB 1.174 70.032 68.868 -0.016 0.000 1.293 192 T HN -0.092 nan 8.240 nan 0.000 0.554 193 P HA -0.041 nan 4.420 nan 0.000 0.217 193 P C 1.501 178.787 177.300 -0.022 0.000 1.148 193 P CA 1.021 64.106 63.100 -0.023 0.000 0.828 193 P CB -0.110 31.581 31.700 -0.015 0.000 0.783 194 M N -1.005 118.580 119.600 -0.025 0.000 2.159 194 M HA -0.079 4.400 4.480 -0.001 0.000 0.263 194 M C 2.025 178.317 176.300 -0.014 0.000 1.063 194 M CA 1.595 56.881 55.300 -0.024 0.000 1.110 194 M CB -1.494 31.083 32.600 -0.039 0.000 1.374 194 M HN -0.156 nan 8.290 nan 0.000 0.411 195 A N -0.564 122.234 122.820 -0.035 0.000 1.933 195 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 195 A C 2.345 179.906 177.584 -0.039 0.000 1.175 195 A CA 1.949 53.954 52.037 -0.053 0.000 0.628 195 A CB -1.119 17.713 19.000 -0.280 0.000 0.814 195 A HN 0.491 nan 8.150 nan 0.000 0.444 196 A N -0.772 122.023 122.820 -0.041 0.000 1.898 196 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 196 A C 2.477 180.092 177.584 0.053 0.000 1.181 196 A CA 2.056 54.096 52.037 0.006 0.000 0.620 196 A CB -1.008 17.991 19.000 -0.003 0.000 0.819 196 A HN 0.618 nan 8.150 nan 0.000 0.442 197 S N -0.330 115.395 115.700 0.041 0.000 2.353 197 S HA -0.158 4.312 4.470 -0.001 0.000 0.222 197 S C 1.897 176.567 174.600 0.117 0.000 1.035 197 S CA 1.954 60.191 58.200 0.061 0.000 1.025 197 S CB -0.578 62.635 63.200 0.022 0.000 0.902 197 S HN 0.320 nan 8.310 nan 0.000 0.440 198 V N 1.679 121.661 119.914 0.115 0.000 2.490 198 V HA -0.056 4.063 4.120 -0.001 0.000 0.250 198 V C 2.723 178.971 176.094 0.256 0.000 1.061 198 V CA 1.904 64.315 62.300 0.186 0.000 1.064 198 V CB -0.757 31.156 31.823 0.149 0.000 0.670 198 V HN 0.417 nan 8.190 nan 0.000 0.461 199 R N -0.337 120.283 120.500 0.201 0.000 2.115 199 R HA -0.145 4.194 4.340 -0.001 0.000 0.226 199 R C 2.358 178.795 176.300 0.229 0.000 1.100 199 R CA 1.336 57.562 56.100 0.210 0.000 0.980 199 R CB -0.037 30.375 30.300 0.187 0.000 0.875 199 R HN 0.589 nan 8.270 nan 0.000 0.445 200 E N -0.246 120.070 120.200 0.193 0.000 2.028 200 E HA -0.229 4.121 4.350 -0.001 0.000 0.191 200 E C 1.755 178.480 176.600 0.208 0.000 0.988 200 E CA 1.704 58.205 56.400 0.170 0.000 0.799 200 E CB -0.199 29.579 29.700 0.130 0.000 0.755 200 E HN 0.325 nan 8.360 nan 0.000 0.447 201 H N -1.096 118.059 119.070 0.142 0.000 2.319 201 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 201 H C 1.814 177.263 175.328 0.201 0.000 1.092 201 H CA 2.172 58.302 56.048 0.136 0.000 1.302 201 H CB -0.650 29.183 29.762 0.118 0.000 1.373 201 H HN 0.354 nan 8.280 nan 0.000 0.497 202 Y N 0.813 121.179 120.300 0.111 0.000 2.333 202 Y HA -0.196 4.354 4.550 -0.001 0.000 0.290 202 Y C 2.719 178.711 175.900 0.154 0.000 1.144 202 Y CA 1.532 59.719 58.100 0.145 0.000 1.228 202 Y CB -0.421 38.158 38.460 0.198 0.000 0.985 202 Y HN 0.427 nan 8.280 nan 0.000 0.542 203 S N -1.358 114.518 115.700 0.293 0.000 2.428 203 S HA -0.127 4.343 4.470 -0.001 0.000 0.230 203 S C 1.589 176.245 174.600 0.094 0.000 1.014 203 S CA 1.198 59.530 58.200 0.220 0.000 0.957 203 S CB -0.263 63.044 63.200 0.179 0.000 0.784 203 S HN 0.485 nan 8.310 nan 0.000 0.499 204 D N 1.754 122.157 120.400 0.005 0.000 2.144 204 D HA 0.081 4.721 4.640 -0.001 0.000 0.207 204 D C 2.073 178.281 176.300 -0.154 0.000 0.970 204 D CA 0.761 54.724 54.000 -0.061 0.000 0.853 204 D CB -0.224 40.534 40.800 -0.070 0.000 1.007 204 D HN 0.287 nan 8.370 nan 0.000 0.469 205 I N 0.296 120.686 120.570 -0.300 0.000 2.300 205 I HA -0.214 3.955 4.170 -0.001 0.000 0.252 205 I C 1.074 176.876 176.117 -0.524 0.000 1.119 205 I CA 1.035 62.058 61.300 -0.462 0.000 1.384 205 I CB -0.554 37.088 38.000 -0.596 0.000 1.062 205 I HN 0.110 nan 8.210 nan 0.000 0.426 206 W N 0.745 121.867 121.300 -0.297 0.000 2.736 206 W HA 0.219 4.878 4.660 -0.001 0.000 0.355 206 W C 1.342 177.798 176.519 -0.104 0.000 1.102 206 W CA -0.609 56.603 57.345 -0.221 0.000 1.164 206 W CB 1.101 30.367 29.460 -0.323 0.000 1.422 206 W HN -0.033 nan 8.180 nan 0.000 0.572 207 E N 0.589 120.910 120.200 0.201 0.000 2.409 207 E HA -0.101 4.248 4.350 -0.001 0.000 0.198 207 E C 1.068 177.747 176.600 0.131 0.000 1.024 207 E CA 0.277 56.749 56.400 0.120 0.000 0.861 207 E CB -0.037 29.726 29.700 0.105 0.000 0.788 207 E HN 0.217 nan 8.360 nan 0.000 0.521 208 V N -0.123 119.902 119.914 0.185 0.000 3.376 208 V HA 0.120 4.240 4.120 -0.001 0.000 0.303 208 V C 0.444 176.629 176.094 0.151 0.000 1.100 208 V CA -0.623 61.777 62.300 0.167 0.000 1.126 208 V CB 1.387 33.340 31.823 0.216 0.000 1.085 208 V HN 0.109 nan 8.190 nan 0.000 0.480 209 S N 1.156 116.933 115.700 0.127 0.000 2.730 209 S HA 0.339 4.809 4.470 -0.001 0.000 0.284 209 S C 0.985 175.664 174.600 0.131 0.000 1.153 209 S CA 0.127 58.391 58.200 0.107 0.000 0.995 209 S CB 0.957 64.200 63.200 0.072 0.000 1.058 209 S HN 0.872 nan 8.310 nan 0.000 0.552 210 T N 1.438 116.058 114.554 0.110 0.000 2.759 210 T HA -0.117 4.233 4.350 -0.001 0.000 0.269 210 T C 1.461 176.245 174.700 0.140 0.000 1.042 210 T CA 2.188 64.364 62.100 0.126 0.000 1.140 210 T CB -0.591 68.329 68.868 0.087 0.000 0.864 210 T HN 0.750 nan 8.240 nan 0.000 0.455 211 E N 1.063 121.317 120.200 0.089 0.000 2.072 211 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 211 E C 2.280 178.957 176.600 0.129 0.000 0.985 211 E CA 0.954 57.399 56.400 0.076 0.000 0.801 211 E CB -0.123 29.585 29.700 0.014 0.000 0.750 211 E HN 0.568 nan 8.360 nan 0.000 0.452 212 E N 0.130 120.393 120.200 0.106 0.000 2.274 212 E HA -0.064 4.286 4.350 -0.001 0.000 0.194 212 E C 1.927 178.562 176.600 0.059 0.000 0.996 212 E CA 0.678 57.130 56.400 0.086 0.000 0.840 212 E CB -0.009 29.744 29.700 0.089 0.000 0.772 212 E HN 0.263 nan 8.360 nan 0.000 0.491 213 A N 0.796 123.674 122.820 0.096 0.000 1.930 213 A HA -0.111 4.209 4.320 -0.001 0.000 0.215 213 A C 1.856 179.394 177.584 -0.078 0.000 1.176 213 A CA 0.554 52.550 52.037 -0.069 0.000 0.632 213 A CB -0.495 18.587 19.000 0.137 0.000 0.819 213 A HN 0.271 nan 8.150 nan 0.000 0.445 214 F N 1.385 121.318 119.950 -0.029 0.000 2.051 214 F HA -0.183 4.344 4.527 -0.001 0.000 0.296 214 F C 1.697 177.468 175.800 -0.050 0.000 1.122 214 F CA 2.295 60.321 58.000 0.044 0.000 1.201 214 F CB -0.228 38.819 39.000 0.078 0.000 0.978 214 F HN 0.255 nan 8.300 nan 0.000 0.472 215 D N -0.431 120.109 120.400 0.235 0.000 2.263 215 D HA -0.146 4.494 4.640 -0.001 0.000 0.208 215 D C 2.125 178.361 176.300 -0.107 0.000 0.971 215 D CA 0.860 54.907 54.000 0.079 0.000 0.867 215 D CB -0.174 40.682 40.800 0.093 0.000 0.929 215 D HN 0.098 nan 8.370 nan 0.000 0.492 216 R N -0.061 120.334 120.500 -0.175 0.000 2.080 216 R HA 0.208 4.547 4.340 -0.001 0.000 0.222 216 R C 2.090 178.174 176.300 -0.360 0.000 1.107 216 R CA 0.571 56.509 56.100 -0.269 0.000 0.980 216 R CB -0.271 29.817 30.300 -0.352 0.000 0.879 216 R HN 0.172 nan 8.270 nan 0.000 0.439 217 I N -0.544 119.763 120.570 -0.440 0.000 2.286 217 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 217 I C 1.737 177.470 176.117 -0.640 0.000 1.104 217 I CA 1.383 62.405 61.300 -0.463 0.000 1.397 217 I CB -0.384 37.403 38.000 -0.355 0.000 1.072 217 I HN 0.160 nan 8.210 nan 0.000 0.417 218 T N 0.838 114.969 114.554 -0.704 0.000 2.803 218 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 218 T C 1.863 176.263 174.700 -0.500 0.000 1.052 218 T CA 1.453 63.106 62.100 -0.745 0.000 1.136 218 T CB -0.186 68.292 68.868 -0.651 0.000 0.864 218 T HN 0.482 nan 8.240 nan 0.000 0.467 219 A N 1.064 123.661 122.820 -0.372 0.000 2.121 219 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 219 A C 2.309 179.723 177.584 -0.283 0.000 1.154 219 A CA 0.779 52.657 52.037 -0.266 0.000 0.679 219 A CB -0.216 18.668 19.000 -0.193 0.000 0.795 219 A HN 0.207 nan 8.150 nan 0.000 0.458 220 R N -0.276 119.992 120.500 -0.385 0.000 2.119 220 R HA 0.039 4.379 4.340 -0.001 0.000 0.222 220 R C 0.372 176.434 176.300 -0.397 0.000 1.088 220 R CA 0.431 56.315 56.100 -0.360 0.000 0.984 220 R CB -0.826 29.228 30.300 -0.411 0.000 0.884 220 R HN 0.360 nan 8.270 nan 0.000 0.447 221 V N 2.962 122.551 119.914 -0.541 0.000 2.555 221 V HA 0.050 4.170 4.120 -0.001 0.000 0.286 221 V C -1.384 174.559 176.094 -0.252 0.000 1.044 221 V CA -0.975 61.064 62.300 -0.435 0.000 1.026 221 V CB 1.289 32.800 31.823 -0.520 0.000 0.981 221 V HN 0.034 nan 8.190 nan 0.000 0.480 222 P HA -0.150 nan 4.420 nan 0.000 0.215 222 P C 1.504 178.743 177.300 -0.102 0.000 1.153 222 P CA 1.352 64.386 63.100 -0.110 0.000 0.853 222 P CB 0.050 31.708 31.700 -0.071 0.000 0.788 223 I N -5.296 115.212 120.570 -0.104 0.000 3.444 223 I HA 0.255 4.425 4.170 -0.001 0.000 0.287 223 I C 1.111 177.169 176.117 -0.099 0.000 1.302 223 I CA 0.702 61.953 61.300 -0.082 0.000 1.368 223 I CB -1.152 36.812 38.000 -0.060 0.000 1.048 223 I HN 0.037 nan 8.210 nan 0.000 0.487 224 G N 2.687 111.396 108.800 -0.152 0.000 2.176 224 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.252 224 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.252 224 G C 0.177 174.974 174.900 -0.172 0.000 1.024 224 G CA 0.523 45.523 45.100 -0.167 0.000 0.755 224 G HN 0.917 nan 8.290 nan 0.000 0.507 225 R N -2.625 117.747 120.500 -0.212 0.000 2.728 225 R HA 0.629 4.968 4.340 -0.001 0.000 0.274 225 R C -0.861 175.310 176.300 -0.215 0.000 1.030 225 R CA -1.290 54.707 56.100 -0.171 0.000 0.876 225 R CB 0.746 31.041 30.300 -0.008 0.000 1.259 225 R HN 0.076 nan 8.270 nan 0.000 0.468 226 Y N 0.361 120.584 120.300 -0.129 0.000 2.326 226 Y HA 0.279 4.829 4.550 -0.001 0.000 0.333 226 Y C 0.668 176.567 175.900 -0.001 0.000 1.240 226 Y CA -0.142 57.920 58.100 -0.064 0.000 1.365 226 Y CB 1.292 39.726 38.460 -0.044 0.000 1.289 226 Y HN 0.235 nan 8.280 nan 0.000 0.548 227 V N 3.621 123.659 119.914 0.207 0.000 2.732 227 V HA 0.096 4.216 4.120 -0.001 0.000 0.297 227 V C -0.036 176.136 176.094 0.131 0.000 1.060 227 V CA -0.843 61.536 62.300 0.130 0.000 1.038 227 V CB 1.057 32.948 31.823 0.114 0.000 1.003 227 V HN 0.599 nan 8.190 nan 0.000 0.481 228 Q N 4.254 124.108 119.800 0.089 0.000 2.230 228 Q HA 0.305 4.644 4.340 -0.001 0.000 0.253 228 Q C -1.741 174.291 176.000 0.053 0.000 0.919 228 Q CA -2.155 53.690 55.803 0.070 0.000 0.908 228 Q CB 1.463 30.235 28.738 0.058 0.000 1.245 228 Q HN 0.356 nan 8.270 nan 0.000 0.437 229 P HA -0.232 nan 4.420 nan 0.000 0.216 229 P C 1.362 178.681 177.300 0.031 0.000 1.154 229 P CA 2.051 65.171 63.100 0.033 0.000 0.865 229 P CB 0.236 31.949 31.700 0.022 0.000 0.789 230 S N -0.353 115.364 115.700 0.029 0.000 2.383 230 S HA -0.236 4.234 4.470 -0.001 0.000 0.229 230 S C 1.846 176.464 174.600 0.029 0.000 1.030 230 S CA 1.405 59.620 58.200 0.026 0.000 1.002 230 S CB -1.225 61.988 63.200 0.023 0.000 0.829 230 S HN 0.257 nan 8.310 nan 0.000 0.467 231 E N 0.562 120.781 120.200 0.033 0.000 2.204 231 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 231 E C 2.046 178.667 176.600 0.035 0.000 0.989 231 E CA 1.091 57.511 56.400 0.032 0.000 0.824 231 E CB -0.222 29.498 29.700 0.034 0.000 0.756 231 E HN 0.462 nan 8.360 nan 0.000 0.477 232 V N 1.105 121.041 119.914 0.037 0.000 2.488 232 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 232 V C 2.273 178.390 176.094 0.038 0.000 1.046 232 V CA 1.611 63.934 62.300 0.038 0.000 1.053 232 V CB -0.446 31.399 31.823 0.037 0.000 0.679 232 V HN 0.286 nan 8.190 nan 0.000 0.458 233 A N 0.129 122.969 122.820 0.034 0.000 1.933 233 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 233 A C 2.160 179.768 177.584 0.041 0.000 1.175 233 A CA 1.942 53.999 52.037 0.032 0.000 0.628 233 A CB -0.476 18.540 19.000 0.025 0.000 0.814 233 A HN 0.536 nan 8.150 nan 0.000 0.444 234 E N -0.342 119.883 120.200 0.042 0.000 2.085 234 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 234 E C 1.853 178.502 176.600 0.082 0.000 0.994 234 E CA 1.972 58.402 56.400 0.051 0.000 0.801 234 E CB -0.370 29.352 29.700 0.037 0.000 0.743 234 E HN 0.542 nan 8.360 nan 0.000 0.453 235 M N -0.746 118.903 119.600 0.080 0.000 2.175 235 M HA -0.069 4.410 4.480 -0.001 0.000 0.264 235 M C 1.817 178.196 176.300 0.132 0.000 1.063 235 M CA 1.265 56.638 55.300 0.122 0.000 1.119 235 M CB -0.136 32.515 32.600 0.084 0.000 1.377 235 M HN 0.075 nan 8.290 nan 0.000 0.415 236 V N 0.718 120.677 119.914 0.074 0.000 2.358 236 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 236 V C 2.657 178.770 176.094 0.032 0.000 1.047 236 V CA 1.703 64.028 62.300 0.042 0.000 1.035 236 V CB -1.910 29.930 31.823 0.028 0.000 0.658 236 V HN 0.642 nan 8.190 nan 0.000 0.452 237 A N -0.207 122.644 122.820 0.051 0.000 1.865 237 A HA -0.302 4.018 4.320 -0.001 0.000 0.217 237 A C 2.203 179.819 177.584 0.054 0.000 1.191 237 A CA 2.323 54.386 52.037 0.044 0.000 0.623 237 A CB -0.909 18.124 19.000 0.055 0.000 0.826 237 A HN 0.658 nan 8.150 nan 0.000 0.444 238 Y N 0.695 120.996 120.300 0.001 0.000 2.081 238 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 238 Y C 1.924 177.824 175.900 -0.000 0.000 1.163 238 Y CA 1.973 60.073 58.100 0.000 0.000 1.135 238 Y CB -0.643 37.817 38.460 0.000 0.000 0.970 238 Y HN 0.204 nan 8.280 nan 0.000 0.498 239 L N -0.597 120.377 121.223 -0.415 0.000 2.127 239 L HA -0.230 4.110 4.340 -0.001 0.000 0.211 239 L C 2.247 178.940 176.870 -0.293 0.000 1.089 239 L CA 1.067 55.631 54.840 -0.460 0.000 0.757 239 L CB -0.522 41.436 42.059 -0.168 0.000 0.899 239 L HN 0.275 nan 8.230 nan 0.000 0.434 240 I N -0.365 120.100 120.570 -0.174 0.000 2.761 240 I HA -0.007 4.163 4.170 -0.001 0.000 0.261 240 I C 1.723 177.778 176.117 -0.104 0.000 1.198 240 I CA 0.204 61.440 61.300 -0.108 0.000 1.482 240 I CB -0.803 37.163 38.000 -0.056 0.000 1.100 240 I HN 0.050 nan 8.210 nan 0.000 0.445 241 G N 0.796 109.522 108.800 -0.123 0.000 2.684 241 G HA2 0.162 4.122 3.960 -0.001 0.000 0.255 241 G HA3 0.162 4.122 3.960 -0.001 0.000 0.255 241 G C -1.425 173.423 174.900 -0.088 0.000 1.219 241 G CA -0.355 44.697 45.100 -0.080 0.000 0.901 241 G HN 0.141 nan 8.290 nan 0.000 0.548 242 P HA -0.027 nan 4.420 nan 0.000 0.220 242 P C 1.641 178.921 177.300 -0.034 0.000 1.152 242 P CA 1.359 64.436 63.100 -0.038 0.000 0.812 242 P CB 0.056 31.744 31.700 -0.019 0.000 0.792 243 G N 0.040 108.830 108.800 -0.017 0.000 2.776 243 G HA2 0.075 4.035 3.960 -0.001 0.000 0.209 243 G HA3 0.075 4.035 3.960 -0.001 0.000 0.209 243 G C 1.244 176.143 174.900 -0.002 0.000 1.145 243 G CA 0.519 45.628 45.100 0.015 0.000 0.791 243 G HN 0.417 nan 8.290 nan 0.000 0.530 244 A N -0.046 122.708 122.820 -0.110 0.000 2.574 244 A HA 0.728 5.048 4.320 -0.001 0.000 0.283 244 A C 2.045 179.552 177.584 -0.128 0.000 1.270 244 A CA 0.841 52.754 52.037 -0.206 0.000 0.945 244 A CB 0.060 18.709 19.000 -0.584 0.000 1.127 244 A HN 0.379 nan 8.150 nan 0.000 0.522 245 A N -0.131 122.647 122.820 -0.071 0.000 2.015 245 A HA 0.214 4.534 4.320 -0.001 0.000 0.219 245 A C 2.230 179.794 177.584 -0.033 0.000 1.163 245 A CA 1.639 53.646 52.037 -0.050 0.000 0.646 245 A CB -0.424 18.556 19.000 -0.033 0.000 0.806 245 A HN 1.028 nan 8.150 nan 0.000 0.448 246 A N -0.563 122.247 122.820 -0.017 0.000 2.014 246 A HA 0.282 4.602 4.320 -0.001 0.000 0.218 246 A C 0.949 178.533 177.584 0.000 0.000 1.163 246 A CA 0.699 52.735 52.037 -0.002 0.000 0.652 246 A CB -0.429 18.581 19.000 0.015 0.000 0.808 246 A HN 0.289 nan 8.150 nan 0.000 0.449 247 V N 0.905 120.815 119.914 -0.007 0.000 2.427 247 V HA 0.489 4.608 4.120 -0.001 0.000 0.268 247 V C 0.238 176.320 176.094 -0.020 0.000 1.046 247 V CA 0.441 62.742 62.300 0.001 0.000 0.970 247 V CB 0.457 32.288 31.823 0.013 0.000 1.001 247 V HN 0.394 nan 8.190 nan 0.000 0.476 248 T N 3.418 117.966 114.554 -0.009 0.000 2.885 248 T HA 0.562 4.911 4.350 -0.001 0.000 0.322 248 T C 0.048 174.741 174.700 -0.011 0.000 1.387 248 T CA 0.489 62.579 62.100 -0.017 0.000 1.041 248 T CB 1.429 70.283 68.868 -0.024 0.000 1.287 248 T HN 1.968 nan 8.240 nan 0.000 0.491 249 A N 2.397 125.206 122.820 -0.019 0.000 2.822 249 A HA -0.100 4.220 4.320 -0.001 0.000 0.287 249 A C 0.081 177.663 177.584 -0.002 0.000 1.479 249 A CA 1.135 53.161 52.037 -0.019 0.000 0.779 249 A CB -1.794 17.192 19.000 -0.023 0.000 1.022 249 A HN 0.648 nan 8.150 nan 0.000 0.532 250 Q N -1.145 118.657 119.800 0.003 0.000 2.345 250 Q HA 0.742 5.082 4.340 -0.001 0.000 0.268 250 Q C -0.223 175.780 176.000 0.006 0.000 1.054 250 Q CA 0.236 56.046 55.803 0.012 0.000 0.835 250 Q CB 2.104 30.856 28.738 0.023 0.000 1.339 250 Q HN 1.250 nan 8.270 nan 0.000 0.447 251 A N 2.674 125.492 122.820 -0.004 0.000 2.285 251 A HA 0.610 4.929 4.320 -0.001 0.000 0.310 251 A C -1.012 176.549 177.584 -0.037 0.000 1.266 251 A CA -0.473 51.548 52.037 -0.027 0.000 0.832 251 A CB 0.235 19.201 19.000 -0.056 0.000 1.163 251 A HN 0.457 nan 8.150 nan 0.000 0.499 252 L N 2.568 123.780 121.223 -0.017 0.000 2.322 252 L HA 0.452 4.791 4.340 -0.001 0.000 0.279 252 L C -0.257 176.597 176.870 -0.027 0.000 1.036 252 L CA -0.362 54.472 54.840 -0.011 0.000 0.807 252 L CB 1.338 43.416 42.059 0.032 0.000 1.226 252 L HN 0.597 nan 8.230 nan 0.000 0.433 253 N N 1.730 120.407 118.700 -0.038 0.000 2.430 253 N HA 0.511 5.251 4.740 -0.001 0.000 0.292 253 N C -0.959 174.545 175.510 -0.010 0.000 1.051 253 N CA -0.481 52.547 53.050 -0.036 0.000 0.917 253 N CB 2.309 40.760 38.487 -0.059 0.000 1.164 253 N HN 0.234 nan 8.380 nan 0.000 0.484 254 V N 1.003 120.919 119.914 0.004 0.000 2.315 254 V HA 0.197 4.316 4.120 -0.001 0.000 0.265 254 V C 0.342 176.455 176.094 0.032 0.000 1.019 254 V CA -0.742 61.568 62.300 0.017 0.000 0.824 254 V CB -0.069 31.770 31.823 0.026 0.000 1.072 254 V HN 0.983 nan 8.190 nan 0.000 0.448 255 C N -0.407 118.910 119.300 0.029 0.000 3.359 255 C HA 0.623 5.083 4.460 -0.001 0.000 0.258 255 C C 1.570 176.586 174.990 0.043 0.000 1.840 255 C CA -0.246 58.806 59.018 0.058 0.000 1.746 255 C CB -0.436 27.337 27.740 0.055 0.000 3.306 255 C HN 1.201 nan 8.230 nan 0.000 0.485 256 G N 0.910 109.718 108.800 0.013 0.000 2.212 256 G HA2 0.211 4.170 3.960 -0.001 0.000 0.267 256 G HA3 0.211 4.170 3.960 -0.001 0.000 0.267 256 G C 1.310 176.189 174.900 -0.035 0.000 1.002 256 G CA 1.249 46.336 45.100 -0.021 0.000 0.729 256 G HN 2.319 nan 8.290 nan 0.000 0.517 257 G N -1.898 106.893 108.800 -0.016 0.000 2.253 257 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.209 257 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.209 257 G C 1.104 176.002 174.900 -0.004 0.000 0.997 257 G CA 0.597 45.686 45.100 -0.018 0.000 0.640 257 G HN 0.920 nan 8.290 nan 0.000 0.496 258 L N 1.911 123.141 121.223 0.013 0.000 2.081 258 L HA 0.078 4.417 4.340 -0.001 0.000 0.212 258 L C 2.100 178.991 176.870 0.035 0.000 1.080 258 L CA 2.299 57.168 54.840 0.048 0.000 0.754 258 L CB -1.489 40.646 42.059 0.127 0.000 0.893 258 L HN 0.482 nan 8.230 nan 0.000 0.433 259 G N -0.475 108.330 108.800 0.010 0.000 2.353 259 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.239 259 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.239 259 G C 0.671 175.571 174.900 -0.000 0.000 1.295 259 G CA 0.098 45.183 45.100 -0.026 0.000 0.884 259 G HN 0.343 nan 8.290 nan 0.000 0.537 260 N N 0.323 119.030 118.700 0.013 0.000 2.454 260 N HA 0.155 4.895 4.740 -0.001 0.000 0.177 260 N C 0.001 175.626 175.510 0.191 0.000 1.049 260 N CA 0.529 53.647 53.050 0.112 0.000 0.887 260 N CB 0.329 38.933 38.487 0.194 0.000 1.095 260 N HN 0.746 nan 8.380 nan 0.000 0.446 261 Y N 0.000 120.306 120.300 0.009 0.000 2.660 261 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 261 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 261 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758