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 2nv2_1_W DATA FIRST_RESID 2 DATA SEQUENCE AQTGTERVKR GMAEMQKGGV IMDVINAEQA KIAEEAGAVA VMALERVPAD DATA SEQUENCE IRAAGGVARM ADPTIVEEVM NAVSIPVMAK ARIGHIVEAR VLEAMGVDYI DATA SEQUENCE DESEVLTPAD EEFHLNKNEY TVPFVCGCRD LGEATRRIAE GASMLRTKGE DATA SEQUENCE PGTGNIVEAV RHMRKVNAQV RKVVAMSEDE LMTEAKNLGA PYELLLQIKK DATA SEQUENCE DGKLPVVNFA AGGVATPADA ALMMQLGADG VFVGSGIFKS DNPAKFAKAI DATA SEQUENCE VEATTHFTDY KLIAELSKEL 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 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 Q N 0.857 120.661 119.800 0.006 0.000 2.310 3 Q HA 0.662 5.008 4.340 0.009 0.000 0.270 3 Q C -0.057 175.947 176.000 0.007 0.000 1.025 3 Q CA 0.259 56.066 55.803 0.006 0.000 0.772 3 Q CB 1.614 30.357 28.738 0.007 0.000 1.253 3 Q HN 1.194 nan 8.270 nan 0.000 0.450 4 T N -0.152 114.406 114.554 0.006 0.000 2.902 4 T HA 0.662 5.018 4.350 0.009 0.000 0.280 4 T C 0.893 175.599 174.700 0.009 0.000 0.992 4 T CA -0.025 62.079 62.100 0.006 0.000 1.015 4 T CB 1.364 70.234 68.868 0.004 0.000 1.044 4 T HN 1.207 nan 8.240 nan 0.000 0.520 5 G N 1.047 109.853 108.800 0.010 0.000 2.153 5 G HA2 -0.256 3.709 3.960 0.009 0.000 0.252 5 G HA3 -0.256 3.709 3.960 0.009 0.000 0.252 5 G C 0.276 175.189 174.900 0.021 0.000 0.994 5 G CA 0.546 45.655 45.100 0.017 0.000 0.698 5 G HN 1.559 nan 8.290 nan 0.000 0.521 6 T N -2.532 112.032 114.554 0.018 0.000 2.860 6 T HA 0.493 4.849 4.350 0.009 0.000 0.299 6 T C 1.278 175.993 174.700 0.025 0.000 1.045 6 T CA 0.626 62.739 62.100 0.021 0.000 1.071 6 T CB 1.781 70.660 68.868 0.018 0.000 0.985 6 T HN 0.430 nan 8.240 nan 0.000 0.537 7 E N 0.856 121.073 120.200 0.028 0.000 2.085 7 E HA -0.260 4.095 4.350 0.009 0.000 0.194 7 E C 2.266 178.887 176.600 0.036 0.000 0.994 7 E CA 1.048 57.468 56.400 0.033 0.000 0.801 7 E CB -0.108 29.610 29.700 0.031 0.000 0.743 7 E HN 0.725 nan 8.360 nan 0.000 0.453 8 R N 0.260 120.779 120.500 0.031 0.000 2.096 8 R HA -0.105 4.241 4.340 0.009 0.000 0.235 8 R C 2.224 178.545 176.300 0.036 0.000 1.127 8 R CA 1.305 57.424 56.100 0.033 0.000 0.968 8 R CB -0.087 30.228 30.300 0.026 0.000 0.861 8 R HN 0.164 nan 8.270 nan 0.000 0.440 9 V N 1.351 121.283 119.914 0.029 0.000 2.379 9 V HA -0.201 3.924 4.120 0.009 0.000 0.245 9 V C 2.184 178.297 176.094 0.031 0.000 1.044 9 V CA 1.812 64.128 62.300 0.027 0.000 1.036 9 V CB -0.317 31.517 31.823 0.017 0.000 0.664 9 V HN 0.359 nan 8.190 nan 0.000 0.453 10 K N -0.168 120.246 120.400 0.023 0.000 2.026 10 K HA -0.155 4.170 4.320 0.009 0.000 0.208 10 K C 2.348 179.000 176.600 0.086 0.000 1.048 10 K CA 1.549 57.841 56.287 0.008 0.000 0.929 10 K CB -0.240 32.262 32.500 0.003 0.000 0.713 10 K HN 0.367 nan 8.250 nan 0.000 0.439 11 R N -0.130 120.425 120.500 0.091 0.000 2.115 11 R HA -0.044 4.301 4.340 0.009 0.000 0.226 11 R C 2.452 178.817 176.300 0.108 0.000 1.100 11 R CA 1.045 57.214 56.100 0.115 0.000 0.980 11 R CB -0.314 30.035 30.300 0.081 0.000 0.875 11 R HN 0.306 nan 8.270 nan 0.000 0.445 12 G N 1.256 110.106 108.800 0.084 0.000 2.422 12 G HA2 -0.305 3.660 3.960 0.009 0.000 0.218 12 G HA3 -0.305 3.660 3.960 0.009 0.000 0.218 12 G C 1.389 176.337 174.900 0.080 0.000 1.146 12 G CA 0.721 45.862 45.100 0.068 0.000 0.769 12 G HN 0.193 nan 8.290 nan 0.000 0.547 13 M N 1.682 121.352 119.600 0.117 0.000 2.117 13 M HA 0.168 4.653 4.480 0.009 0.000 0.262 13 M C 2.598 178.963 176.300 0.108 0.000 1.065 13 M CA 1.761 57.148 55.300 0.145 0.000 1.114 13 M CB -0.414 32.327 32.600 0.235 0.000 1.361 13 M HN 0.198 nan 8.290 nan 0.000 0.408 14 A N -0.056 122.838 122.820 0.124 0.000 1.877 14 A HA -0.147 4.179 4.320 0.009 0.000 0.216 14 A C 1.999 179.578 177.584 -0.008 0.000 1.186 14 A CA 1.826 53.824 52.037 -0.064 0.000 0.620 14 A CB -0.889 18.085 19.000 -0.043 0.000 0.822 14 A HN 0.610 nan 8.150 nan 0.000 0.443 15 E N -0.285 119.942 120.200 0.045 0.000 2.171 15 E HA -0.182 4.173 4.350 0.009 0.000 0.197 15 E C 1.715 178.343 176.600 0.048 0.000 0.997 15 E CA 1.102 57.535 56.400 0.054 0.000 0.810 15 E CB -0.372 29.359 29.700 0.051 0.000 0.738 15 E HN 0.547 nan 8.360 nan 0.000 0.467 16 M N 0.282 119.904 119.600 0.037 0.000 2.619 16 M HA -0.017 4.469 4.480 0.009 0.000 0.251 16 M C 1.488 177.804 176.300 0.026 0.000 1.106 16 M CA 0.774 56.092 55.300 0.030 0.000 1.086 16 M CB -0.182 32.435 32.600 0.028 0.000 1.465 16 M HN -0.009 nan 8.290 nan 0.000 0.506 17 Q N 0.488 120.303 119.800 0.025 0.000 2.425 17 Q HA 0.127 4.472 4.340 0.009 0.000 0.204 17 Q C 0.266 176.383 176.000 0.195 0.000 0.933 17 Q CA 0.208 56.044 55.803 0.056 0.000 0.939 17 Q CB 0.329 29.015 28.738 -0.087 0.000 1.044 17 Q HN 0.489 nan 8.270 nan 0.000 0.513 18 K N 0.275 120.765 120.400 0.149 0.000 2.485 18 K HA 0.098 4.424 4.320 0.009 0.000 0.277 18 K C 0.864 177.460 176.600 -0.005 0.000 0.990 18 K CA 0.898 57.246 56.287 0.101 0.000 0.994 18 K CB 0.216 32.753 32.500 0.061 0.000 0.906 18 K HN 0.331 nan 8.250 nan 0.000 0.488 19 G N 1.121 109.846 108.800 -0.124 0.000 2.159 19 G HA2 -0.231 3.734 3.960 0.009 0.000 0.256 19 G HA3 -0.231 3.734 3.960 0.009 0.000 0.256 19 G C 0.325 175.145 174.900 -0.133 0.000 0.977 19 G CA 0.054 45.075 45.100 -0.132 0.000 0.652 19 G HN 0.887 nan 8.290 nan 0.000 0.531 20 G N -1.732 106.989 108.800 -0.132 0.000 2.735 20 G HA2 0.759 4.725 3.960 0.009 0.000 0.301 20 G HA3 0.759 4.725 3.960 0.009 0.000 0.301 20 G C -0.832 174.005 174.900 -0.105 0.000 1.279 20 G CA -0.166 44.887 45.100 -0.079 0.000 1.019 20 G HN 0.928 nan 8.290 nan 0.000 0.497 21 V N 0.567 120.450 119.914 -0.051 0.000 2.448 21 V HA 0.440 4.566 4.120 0.009 0.000 0.295 21 V C -0.309 175.770 176.094 -0.026 0.000 1.025 21 V CA -0.488 61.786 62.300 -0.043 0.000 0.859 21 V CB 1.397 33.206 31.823 -0.023 0.000 0.988 21 V HN 0.533 nan 8.190 nan 0.000 0.431 22 I N 5.486 126.016 120.570 -0.067 0.000 2.354 22 I HA 0.494 4.669 4.170 0.009 0.000 0.292 22 I C -0.190 175.968 176.117 0.069 0.000 0.989 22 I CA -0.228 61.028 61.300 -0.074 0.000 1.188 22 I CB 1.550 39.332 38.000 -0.363 0.000 1.342 22 I HN 0.431 nan 8.210 nan 0.000 0.457 23 M N 4.667 124.330 119.600 0.106 0.000 2.364 23 M HA 0.354 4.839 4.480 0.009 0.000 0.334 23 M C -1.027 175.383 176.300 0.183 0.000 1.107 23 M CA -0.886 54.507 55.300 0.154 0.000 0.988 23 M CB 1.652 34.348 32.600 0.160 0.000 1.673 23 M HN 0.361 nan 8.290 nan 0.000 0.441 24 D N 2.682 123.198 120.400 0.194 0.000 2.389 24 D HA 0.371 5.017 4.640 0.009 0.000 0.247 24 D C -0.585 175.820 176.300 0.175 0.000 1.128 24 D CA 0.172 54.268 54.000 0.160 0.000 0.884 24 D CB 1.038 41.918 40.800 0.134 0.000 1.194 24 D HN 0.412 nan 8.370 nan 0.000 0.441 25 V N -0.057 119.904 119.914 0.077 0.000 2.971 25 V HA 0.491 4.617 4.120 0.009 0.000 0.309 25 V C 0.528 176.577 176.094 -0.074 0.000 1.130 25 V CA -0.884 61.392 62.300 -0.039 0.000 0.964 25 V CB 1.791 33.580 31.823 -0.056 0.000 1.029 25 V HN 0.552 nan 8.190 nan 0.000 0.427 26 I N -0.117 120.365 120.570 -0.146 0.000 4.018 26 I HA 0.561 4.736 4.170 0.009 0.000 0.337 26 I C 0.223 176.278 176.117 -0.103 0.000 1.327 26 I CA 0.210 61.449 61.300 -0.101 0.000 1.100 26 I CB 0.010 37.956 38.000 -0.089 0.000 1.025 26 I HN 0.907 nan 8.210 nan 0.000 0.396 27 N N 0.024 118.644 118.700 -0.133 0.000 3.116 27 N HA 0.423 5.169 4.740 0.009 0.000 0.244 27 N C 0.262 175.709 175.510 -0.104 0.000 1.485 27 N CA -0.189 52.798 53.050 -0.105 0.000 0.884 27 N CB 1.012 39.437 38.487 -0.103 0.000 1.415 27 N HN -0.127 nan 8.380 nan 0.000 0.524 28 A N -0.298 122.480 122.820 -0.071 0.000 1.933 28 A HA -0.172 4.153 4.320 0.009 0.000 0.218 28 A C 1.806 179.355 177.584 -0.057 0.000 1.175 28 A CA 2.218 54.224 52.037 -0.051 0.000 0.628 28 A CB -0.984 17.996 19.000 -0.034 0.000 0.814 28 A HN 0.796 nan 8.150 nan 0.000 0.444 29 E N 0.152 120.307 120.200 -0.074 0.000 2.072 29 E HA -0.176 4.180 4.350 0.009 0.000 0.191 29 E C 2.149 178.695 176.600 -0.091 0.000 0.985 29 E CA 1.717 58.079 56.400 -0.063 0.000 0.801 29 E CB -0.375 29.289 29.700 -0.060 0.000 0.750 29 E HN 0.714 nan 8.360 nan 0.000 0.452 30 Q N -0.319 119.343 119.800 -0.231 0.000 2.084 30 Q HA -0.134 4.212 4.340 0.009 0.000 0.202 30 Q C 2.215 178.143 176.000 -0.119 0.000 0.978 30 Q CA 1.428 56.964 55.803 -0.445 0.000 0.844 30 Q CB -0.290 27.863 28.738 -0.975 0.000 0.898 30 Q HN 0.372 nan 8.270 nan 0.000 0.426 31 A N 1.785 124.556 122.820 -0.083 0.000 1.873 31 A HA -0.284 4.041 4.320 0.009 0.000 0.218 31 A C 1.966 179.574 177.584 0.041 0.000 1.193 31 A CA 1.950 53.988 52.037 0.003 0.000 0.629 31 A CB -0.460 18.533 19.000 -0.012 0.000 0.826 31 A HN 0.230 nan 8.150 nan 0.000 0.447 32 K N -0.605 119.810 120.400 0.024 0.000 2.057 32 K HA -0.076 4.250 4.320 0.009 0.000 0.207 32 K C 1.835 178.479 176.600 0.073 0.000 1.049 32 K CA 1.568 57.879 56.287 0.040 0.000 0.931 32 K CB -0.412 32.102 32.500 0.025 0.000 0.714 32 K HN 0.565 nan 8.250 nan 0.000 0.440 33 I N 1.103 121.740 120.570 0.112 0.000 2.163 33 I HA -0.319 3.856 4.170 0.009 0.000 0.243 33 I C 2.548 178.767 176.117 0.171 0.000 1.085 33 I CA 1.244 62.647 61.300 0.172 0.000 1.347 33 I CB -0.447 37.740 38.000 0.311 0.000 1.044 33 I HN 0.178 nan 8.210 nan 0.000 0.408 34 A N 0.325 123.272 122.820 0.211 0.000 1.877 34 A HA -0.287 4.038 4.320 0.009 0.000 0.216 34 A C 2.318 179.958 177.584 0.093 0.000 1.186 34 A CA 2.091 54.229 52.037 0.168 0.000 0.620 34 A CB -0.725 18.391 19.000 0.192 0.000 0.822 34 A HN 0.508 nan 8.150 nan 0.000 0.443 35 E N -0.176 120.070 120.200 0.076 0.000 2.051 35 E HA -0.240 4.115 4.350 0.009 0.000 0.192 35 E C 1.906 178.533 176.600 0.044 0.000 0.991 35 E CA 1.498 57.927 56.400 0.049 0.000 0.799 35 E CB -0.166 29.558 29.700 0.039 0.000 0.748 35 E HN 0.742 nan 8.360 nan 0.000 0.449 36 E N -0.102 120.128 120.200 0.051 0.000 2.110 36 E HA -0.169 4.186 4.350 0.009 0.000 0.193 36 E C 1.884 178.508 176.600 0.040 0.000 0.988 36 E CA 0.910 57.336 56.400 0.043 0.000 0.804 36 E CB -0.111 29.618 29.700 0.048 0.000 0.745 36 E HN 0.353 nan 8.360 nan 0.000 0.458 37 A N 0.072 122.921 122.820 0.048 0.000 2.209 37 A HA 0.143 4.469 4.320 0.009 0.000 0.212 37 A C 1.767 179.368 177.584 0.028 0.000 1.158 37 A CA 1.036 53.096 52.037 0.038 0.000 0.742 37 A CB -0.309 18.716 19.000 0.042 0.000 0.790 37 A HN 0.369 nan 8.150 nan 0.000 0.472 38 G N -2.284 106.533 108.800 0.028 0.000 2.144 38 G HA2 0.152 4.117 3.960 0.009 0.000 0.218 38 G HA3 0.152 4.117 3.960 0.009 0.000 0.218 38 G C 0.422 175.330 174.900 0.014 0.000 0.988 38 G CA 0.170 45.280 45.100 0.017 0.000 0.659 38 G HN 1.606 nan 8.290 nan 0.000 0.522 39 A N 0.023 122.858 122.820 0.025 0.000 2.587 39 A HA 0.511 4.837 4.320 0.009 0.000 0.233 39 A C 1.886 179.477 177.584 0.012 0.000 1.049 39 A CA 1.083 53.133 52.037 0.023 0.000 0.754 39 A CB 0.454 19.481 19.000 0.044 0.000 0.977 39 A HN 1.700 nan 8.150 nan 0.000 0.509 40 V N -0.457 119.457 119.914 0.000 0.000 3.052 40 V HA 0.507 4.632 4.120 0.009 0.000 0.254 40 V C 0.802 176.887 176.094 -0.015 0.000 1.100 40 V CA 1.218 63.514 62.300 -0.005 0.000 1.112 40 V CB -1.417 30.405 31.823 -0.003 0.000 0.738 40 V HN 1.870 nan 8.190 nan 0.000 0.469 41 A N -0.090 122.719 122.820 -0.018 0.000 2.610 41 A HA 0.785 5.111 4.320 0.009 0.000 0.291 41 A C -0.853 176.742 177.584 0.018 0.000 1.086 41 A CA 0.025 52.054 52.037 -0.013 0.000 0.677 41 A CB 1.734 20.700 19.000 -0.056 0.000 1.278 41 A HN 1.332 nan 8.150 nan 0.000 0.414 42 V N -1.541 118.395 119.914 0.036 0.000 2.815 42 V HA 0.897 5.023 4.120 0.009 0.000 0.314 42 V C -0.311 175.827 176.094 0.073 0.000 1.064 42 V CA -0.788 61.550 62.300 0.064 0.000 0.952 42 V CB 1.648 33.507 31.823 0.060 0.000 1.020 42 V HN 1.202 nan 8.190 nan 0.000 0.439 43 M N 4.365 124.025 119.600 0.101 0.000 2.066 43 M HA 0.780 5.266 4.480 0.009 0.000 0.340 43 M C 0.054 176.389 176.300 0.057 0.000 1.053 43 M CA -0.376 54.982 55.300 0.096 0.000 0.983 43 M CB 0.439 33.125 32.600 0.143 0.000 1.520 43 M HN 1.169 nan 8.290 nan 0.000 0.428 44 A N 6.650 129.489 122.820 0.032 0.000 2.451 44 A HA 0.609 4.935 4.320 0.009 0.000 0.266 44 A C -0.946 176.640 177.584 0.003 0.000 1.119 44 A CA -0.210 51.832 52.037 0.008 0.000 0.786 44 A CB -0.263 18.736 19.000 -0.001 0.000 1.061 44 A HN 0.917 nan 8.150 nan 0.000 0.503 45 L N 1.670 122.890 121.223 -0.005 0.000 2.354 45 L HA 0.410 4.756 4.340 0.009 0.000 0.264 45 L C 1.181 178.039 176.870 -0.019 0.000 1.008 45 L CA -0.482 54.353 54.840 -0.008 0.000 0.819 45 L CB 2.019 44.078 42.059 -0.000 0.000 1.339 45 L HN 0.996 nan 8.230 nan 0.000 0.420 46 E N 1.959 122.148 120.200 -0.019 0.000 2.030 46 E HA 0.040 4.396 4.350 0.009 0.000 0.189 46 E C 0.212 176.799 176.600 -0.022 0.000 0.974 46 E CA 0.632 57.019 56.400 -0.022 0.000 0.807 46 E CB 0.478 30.166 29.700 -0.020 0.000 0.771 46 E HN 0.607 nan 8.360 nan 0.000 0.451 47 R N -0.943 119.548 120.500 -0.016 0.000 2.846 47 R HA 0.482 4.827 4.340 0.009 0.000 0.263 47 R C -0.992 175.304 176.300 -0.006 0.000 1.080 47 R CA -0.882 55.211 56.100 -0.013 0.000 0.961 47 R CB 1.014 31.307 30.300 -0.011 0.000 1.231 47 R HN -0.097 nan 8.270 nan 0.000 0.465 48 V N 2.340 122.253 119.914 -0.001 0.000 2.446 48 V HA 0.077 4.202 4.120 0.009 0.000 0.276 48 V C -1.579 174.516 176.094 0.001 0.000 1.030 48 V CA -1.123 61.179 62.300 0.004 0.000 1.033 48 V CB 0.852 32.680 31.823 0.010 0.000 0.993 48 V HN 0.694 nan 8.190 nan 0.000 0.477 49 P HA -0.173 nan 4.420 nan 0.000 0.215 49 P C 1.647 178.947 177.300 -0.000 0.000 1.153 49 P CA 1.738 64.836 63.100 -0.002 0.000 0.853 49 P CB 0.205 31.902 31.700 -0.005 0.000 0.788 50 A N 0.314 123.135 122.820 0.002 0.000 1.892 50 A HA -0.272 4.054 4.320 0.009 0.000 0.218 50 A C 1.954 179.540 177.584 0.003 0.000 1.188 50 A CA 2.443 54.482 52.037 0.004 0.000 0.631 50 A CB -1.521 17.483 19.000 0.006 0.000 0.822 50 A HN 0.139 nan 8.150 nan 0.000 0.447 51 D N -0.059 120.343 120.400 0.003 0.000 2.117 51 D HA -0.092 4.553 4.640 0.009 0.000 0.198 51 D C 1.894 178.195 176.300 0.001 0.000 0.982 51 D CA 1.143 55.144 54.000 0.002 0.000 0.828 51 D CB -0.445 40.356 40.800 0.002 0.000 0.967 51 D HN 0.560 nan 8.370 nan 0.000 0.464 52 I N 0.855 121.425 120.570 -0.000 0.000 2.127 52 I HA -0.261 3.914 4.170 0.009 0.000 0.241 52 I C 2.591 178.708 176.117 -0.000 0.000 1.075 52 I CA 1.200 62.499 61.300 -0.001 0.000 1.334 52 I CB -0.170 37.829 38.000 -0.002 0.000 1.040 52 I HN -0.061 nan 8.210 nan 0.000 0.405 53 R N 0.842 121.342 120.500 0.000 0.000 2.057 53 R HA -0.051 4.295 4.340 0.009 0.000 0.229 53 R C 2.483 178.784 176.300 0.001 0.000 1.136 53 R CA 1.328 57.428 56.100 0.001 0.000 0.952 53 R CB -0.714 29.586 30.300 0.000 0.000 0.848 53 R HN 0.342 nan 8.270 nan 0.000 0.430 54 A N 1.742 124.563 122.820 0.002 0.000 1.985 54 A HA -0.242 4.084 4.320 0.009 0.000 0.223 54 A C 2.186 179.771 177.584 0.002 0.000 1.189 54 A CA 2.117 54.156 52.037 0.002 0.000 0.658 54 A CB -0.604 18.397 19.000 0.003 0.000 0.820 54 A HN 0.446 nan 8.150 nan 0.000 0.464 55 A N -2.191 120.630 122.820 0.001 0.000 2.259 55 A HA 0.419 4.745 4.320 0.009 0.000 0.208 55 A C 1.845 179.430 177.584 0.001 0.000 1.201 55 A CA 1.080 53.117 52.037 0.001 0.000 0.824 55 A CB -1.069 17.931 19.000 0.001 0.000 0.838 55 A HN 2.046 nan 8.150 nan 0.000 0.485 56 G N -2.131 106.670 108.800 0.001 0.000 2.176 56 G HA2 -0.071 3.894 3.960 0.009 0.000 0.253 56 G HA3 -0.071 3.894 3.960 0.009 0.000 0.253 56 G C 0.710 175.610 174.900 0.001 0.000 0.979 56 G CA 0.311 45.412 45.100 0.001 0.000 0.641 56 G HN 1.405 nan 8.290 nan 0.000 0.530 57 G N -1.146 107.655 108.800 0.001 0.000 2.511 57 G HA2 0.658 4.624 3.960 0.009 0.000 0.316 57 G HA3 0.658 4.624 3.960 0.009 0.000 0.316 57 G C -0.145 174.756 174.900 0.002 0.000 1.210 57 G CA -0.026 45.075 45.100 0.001 0.000 0.969 57 G HN 0.900 nan 8.290 nan 0.000 0.492 58 V N 0.623 120.539 119.914 0.004 0.000 2.406 58 V HA 0.541 4.667 4.120 0.009 0.000 0.272 58 V C 0.634 176.729 176.094 0.003 0.000 1.043 58 V CA -0.591 61.712 62.300 0.006 0.000 0.915 58 V CB 0.833 32.663 31.823 0.011 0.000 0.988 58 V HN 0.936 nan 8.190 nan 0.000 0.466 59 A N 6.849 129.670 122.820 0.002 0.000 2.249 59 A HA 0.757 5.083 4.320 0.009 0.000 0.314 59 A C 0.170 177.751 177.584 -0.005 0.000 1.290 59 A CA -0.612 51.423 52.037 -0.003 0.000 0.893 59 A CB 0.434 19.432 19.000 -0.004 0.000 1.165 59 A HN 0.876 nan 8.150 nan 0.000 0.530 60 R N 1.705 122.197 120.500 -0.014 0.000 2.943 60 R HA 0.537 4.882 4.340 0.009 0.000 0.246 60 R C 0.143 176.415 176.300 -0.046 0.000 1.201 60 R CA -1.136 54.947 56.100 -0.030 0.000 1.056 60 R CB 1.032 31.313 30.300 -0.033 0.000 1.243 60 R HN 0.840 nan 8.270 nan 0.000 0.498 61 M N 1.538 121.090 119.600 -0.081 0.000 2.235 61 M HA 0.014 4.499 4.480 0.009 0.000 0.336 61 M C -0.252 176.017 176.300 -0.052 0.000 1.146 61 M CA 0.430 55.685 55.300 -0.075 0.000 1.018 61 M CB 0.519 33.050 32.600 -0.116 0.000 1.694 61 M HN 0.746 nan 8.290 nan 0.000 0.451 62 A N 3.925 126.722 122.820 -0.039 0.000 2.445 62 A HA 0.095 4.421 4.320 0.009 0.000 0.242 62 A C -0.229 177.337 177.584 -0.031 0.000 1.075 62 A CA -0.376 51.642 52.037 -0.031 0.000 0.777 62 A CB 0.094 19.079 19.000 -0.025 0.000 1.013 62 A HN 0.869 nan 8.150 nan 0.000 0.493 63 D N 2.032 122.416 120.400 -0.026 0.000 2.502 63 D HA 0.057 4.703 4.640 0.009 0.000 0.249 63 D C -1.556 174.730 176.300 -0.022 0.000 1.188 63 D CA -1.149 52.837 54.000 -0.023 0.000 0.890 63 D CB 0.700 41.489 40.800 -0.020 0.000 1.140 63 D HN 0.132 nan 8.370 nan 0.000 0.505 64 P HA -0.109 nan 4.420 nan 0.000 0.221 64 P C 1.162 178.453 177.300 -0.016 0.000 1.145 64 P CA 1.022 64.111 63.100 -0.019 0.000 0.795 64 P CB 0.162 31.853 31.700 -0.016 0.000 0.775 65 T N -0.580 113.965 114.554 -0.015 0.000 2.759 65 T HA -0.136 4.219 4.350 0.009 0.000 0.269 65 T C 1.716 176.406 174.700 -0.017 0.000 1.042 65 T CA 1.148 63.239 62.100 -0.015 0.000 1.140 65 T CB -0.784 68.075 68.868 -0.014 0.000 0.864 65 T HN 0.136 nan 8.240 nan 0.000 0.455 66 I N 0.684 121.242 120.570 -0.020 0.000 2.202 66 I HA -0.130 4.045 4.170 0.009 0.000 0.242 66 I C 2.481 178.585 176.117 -0.022 0.000 1.091 66 I CA 0.792 62.078 61.300 -0.023 0.000 1.368 66 I CB -0.490 37.494 38.000 -0.026 0.000 1.058 66 I HN 0.078 nan 8.210 nan 0.000 0.410 67 V N 0.853 120.755 119.914 -0.019 0.000 2.287 67 V HA -0.307 3.818 4.120 0.009 0.000 0.248 67 V C 2.357 178.443 176.094 -0.014 0.000 1.053 67 V CA 2.044 64.335 62.300 -0.016 0.000 1.027 67 V CB -0.772 31.040 31.823 -0.017 0.000 0.646 67 V HN 0.439 nan 8.190 nan 0.000 0.447 68 E N -0.219 119.973 120.200 -0.014 0.000 2.077 68 E HA -0.269 4.087 4.350 0.009 0.000 0.193 68 E C 2.297 178.890 176.600 -0.012 0.000 0.989 68 E CA 1.347 57.740 56.400 -0.011 0.000 0.800 68 E CB -0.172 29.521 29.700 -0.010 0.000 0.746 68 E HN 0.738 nan 8.360 nan 0.000 0.452 69 E N 0.691 120.882 120.200 -0.015 0.000 2.070 69 E HA -0.223 4.133 4.350 0.009 0.000 0.197 69 E C 2.068 178.658 176.600 -0.017 0.000 1.004 69 E CA 1.543 57.933 56.400 -0.017 0.000 0.805 69 E CB 0.097 29.784 29.700 -0.022 0.000 0.744 69 E HN 0.057 nan 8.360 nan 0.000 0.451 70 V N 0.943 120.846 119.914 -0.018 0.000 2.307 70 V HA -0.275 3.850 4.120 0.009 0.000 0.245 70 V C 2.502 178.591 176.094 -0.007 0.000 1.045 70 V CA 2.057 64.348 62.300 -0.016 0.000 1.024 70 V CB -0.446 31.368 31.823 -0.015 0.000 0.651 70 V HN 0.385 nan 8.190 nan 0.000 0.449 71 M N 0.243 119.840 119.600 -0.006 0.000 2.149 71 M HA -0.166 4.319 4.480 0.009 0.000 0.261 71 M C 1.885 178.184 176.300 -0.002 0.000 1.064 71 M CA 1.577 56.876 55.300 -0.002 0.000 1.102 71 M CB -0.572 32.026 32.600 -0.003 0.000 1.369 71 M HN 0.365 nan 8.290 nan 0.000 0.408 72 N N 0.402 119.100 118.700 -0.004 0.000 2.512 72 N HA 0.015 4.760 4.740 0.009 0.000 0.183 72 N C 1.417 176.926 175.510 -0.002 0.000 1.073 72 N CA 1.083 54.131 53.050 -0.003 0.000 0.911 72 N CB -0.119 38.365 38.487 -0.005 0.000 0.964 72 N HN 0.321 nan 8.380 nan 0.000 0.447 73 A N 0.120 122.938 122.820 -0.003 0.000 2.132 73 A HA 0.176 4.502 4.320 0.009 0.000 0.213 73 A C 0.903 178.490 177.584 0.004 0.000 1.154 73 A CA 0.320 52.355 52.037 -0.002 0.000 0.753 73 A CB 0.156 19.151 19.000 -0.007 0.000 0.826 73 A HN 0.072 nan 8.150 nan 0.000 0.469 74 V N -3.448 116.470 119.914 0.006 0.000 3.078 74 V HA 0.684 4.809 4.120 0.009 0.000 0.311 74 V C 0.433 176.533 176.094 0.010 0.000 1.138 74 V CA 0.086 62.392 62.300 0.011 0.000 1.007 74 V CB 1.552 33.385 31.823 0.016 0.000 1.045 74 V HN 0.417 nan 8.190 nan 0.000 0.432 75 S N 1.470 117.177 115.700 0.012 0.000 2.539 75 S HA 0.345 4.821 4.470 0.009 0.000 0.221 75 S C 0.587 175.194 174.600 0.012 0.000 0.987 75 S CA 0.180 58.387 58.200 0.011 0.000 0.929 75 S CB -0.655 62.551 63.200 0.011 0.000 0.832 75 S HN 1.031 nan 8.310 nan 0.000 0.492 76 I N -0.636 119.942 120.570 0.014 0.000 2.713 76 I HA 0.575 4.751 4.170 0.009 0.000 0.300 76 I C -2.752 173.374 176.117 0.015 0.000 1.009 76 I CA -2.781 58.528 61.300 0.014 0.000 1.305 76 I CB -0.124 37.886 38.000 0.015 0.000 1.430 76 I HN -0.193 nan 8.210 nan 0.000 0.546 77 P HA 0.117 nan 4.420 nan 0.000 0.268 77 P C -0.799 176.515 177.300 0.022 0.000 1.208 77 P CA -0.130 62.983 63.100 0.021 0.000 0.777 77 P CB 0.663 32.379 31.700 0.026 0.000 0.875 78 V N 3.738 123.668 119.914 0.027 0.000 2.487 78 V HA 0.386 4.511 4.120 0.009 0.000 0.298 78 V C 0.292 176.408 176.094 0.037 0.000 1.028 78 V CA -0.353 61.964 62.300 0.027 0.000 0.860 78 V CB 1.256 33.088 31.823 0.015 0.000 0.991 78 V HN 0.480 nan 8.190 nan 0.000 0.427 79 M N 3.561 123.191 119.600 0.050 0.000 2.598 79 M HA 0.893 5.378 4.480 0.009 0.000 0.317 79 M C -0.113 176.207 176.300 0.034 0.000 1.201 79 M CA -0.487 54.850 55.300 0.062 0.000 0.971 79 M CB 2.150 34.814 32.600 0.108 0.000 1.657 79 M HN 0.726 nan 8.290 nan 0.000 0.470 80 A N 1.246 124.072 122.820 0.009 0.000 2.593 80 A HA 0.739 5.064 4.320 0.009 0.000 0.290 80 A C -1.496 176.077 177.584 -0.018 0.000 1.126 80 A CA -0.946 51.087 52.037 -0.007 0.000 0.695 80 A CB 1.738 20.725 19.000 -0.022 0.000 1.290 80 A HN 0.780 nan 8.150 nan 0.000 0.414 81 K N 0.230 120.619 120.400 -0.018 0.000 2.138 81 K HA 0.691 5.017 4.320 0.009 0.000 0.263 81 K C -0.441 176.148 176.600 -0.018 0.000 0.965 81 K CA -0.307 55.971 56.287 -0.016 0.000 0.868 81 K CB 2.123 34.613 32.500 -0.017 0.000 1.083 81 K HN 0.850 nan 8.250 nan 0.000 0.443 82 A N 2.971 125.794 122.820 0.006 0.000 2.365 82 A HA 0.466 4.792 4.320 0.009 0.000 0.318 82 A C -0.507 177.097 177.584 0.034 0.000 1.091 82 A CA -0.860 51.188 52.037 0.018 0.000 0.763 82 A CB 0.836 19.879 19.000 0.071 0.000 1.248 82 A HN 0.740 nan 8.150 nan 0.000 0.442 83 R N 0.852 121.372 120.500 0.033 0.000 2.643 83 R HA 0.203 4.548 4.340 0.009 0.000 0.270 83 R C -0.411 175.922 176.300 0.055 0.000 1.061 83 R CA -0.008 56.122 56.100 0.050 0.000 1.107 83 R CB 0.305 30.660 30.300 0.091 0.000 0.999 83 R HN 0.662 nan 8.270 nan 0.000 0.460 84 I N 2.055 122.615 120.570 -0.017 0.000 2.821 84 I HA -0.163 4.013 4.170 0.009 0.000 0.294 84 I C 1.474 177.547 176.117 -0.074 0.000 1.210 84 I CA 1.505 62.737 61.300 -0.114 0.000 1.430 84 I CB 0.381 38.209 38.000 -0.287 0.000 1.356 84 I HN 1.004 nan 8.210 nan 0.000 0.563 85 G N 4.230 112.998 108.800 -0.053 0.000 2.184 85 G HA2 -0.304 3.662 3.960 0.009 0.000 0.264 85 G HA3 -0.304 3.662 3.960 0.009 0.000 0.264 85 G C 0.464 175.399 174.900 0.057 0.000 0.975 85 G CA -0.137 44.967 45.100 0.007 0.000 0.642 85 G HN 0.765 nan 8.290 nan 0.000 0.536 86 H N 1.120 120.207 119.070 0.028 0.000 3.014 86 H HA 0.422 4.983 4.556 0.009 0.000 0.266 86 H C 1.957 177.343 175.328 0.097 0.000 1.455 86 H CA -0.108 55.972 56.048 0.052 0.000 1.402 86 H CB -0.458 29.327 29.762 0.039 0.000 1.626 86 H HN 0.349 nan 8.280 nan 0.000 0.520 87 I N 2.897 123.603 120.570 0.226 0.000 2.145 87 I HA -0.340 3.835 4.170 0.009 0.000 0.244 87 I C 2.058 178.374 176.117 0.330 0.000 1.075 87 I CA 1.092 62.555 61.300 0.272 0.000 1.332 87 I CB -0.024 38.061 38.000 0.142 0.000 1.033 87 I HN 0.340 nan 8.210 nan 0.000 0.410 88 V N 0.163 120.290 119.914 0.355 0.000 2.488 88 V HA -0.177 3.948 4.120 0.009 0.000 0.246 88 V C 2.293 178.509 176.094 0.203 0.000 1.046 88 V CA 1.467 63.930 62.300 0.272 0.000 1.053 88 V CB -0.566 31.401 31.823 0.241 0.000 0.679 88 V HN 0.393 nan 8.190 nan 0.000 0.458 89 E N 0.656 120.940 120.200 0.140 0.000 2.058 89 E HA -0.244 4.111 4.350 0.009 0.000 0.194 89 E C 2.348 178.984 176.600 0.060 0.000 0.997 89 E CA 1.511 57.863 56.400 -0.080 0.000 0.801 89 E CB -0.309 29.188 29.700 -0.339 0.000 0.746 89 E HN 0.595 nan 8.360 nan 0.000 0.450 90 A N 1.405 124.330 122.820 0.175 0.000 1.898 90 A HA -0.158 4.168 4.320 0.009 0.000 0.216 90 A C 2.064 179.831 177.584 0.305 0.000 1.181 90 A CA 1.042 53.204 52.037 0.208 0.000 0.620 90 A CB -0.260 18.903 19.000 0.272 0.000 0.819 90 A HN 0.020 nan 8.150 nan 0.000 0.442 91 R N -0.376 120.363 120.500 0.398 0.000 2.120 91 R HA -0.057 4.288 4.340 0.009 0.000 0.234 91 R C 2.072 178.454 176.300 0.135 0.000 1.123 91 R CA 1.277 57.544 56.100 0.278 0.000 0.975 91 R CB -1.206 29.187 30.300 0.156 0.000 0.866 91 R HN 0.437 nan 8.270 nan 0.000 0.446 92 V N 1.466 121.439 119.914 0.099 0.000 2.307 92 V HA -0.195 3.931 4.120 0.009 0.000 0.245 92 V C 2.467 178.576 176.094 0.026 0.000 1.045 92 V CA 1.441 63.769 62.300 0.046 0.000 1.024 92 V CB -0.404 31.432 31.823 0.022 0.000 0.651 92 V HN 0.192 nan 8.190 nan 0.000 0.449 93 L N -0.167 121.067 121.223 0.018 0.000 2.083 93 L HA -0.206 4.140 4.340 0.009 0.000 0.209 93 L C 2.570 179.426 176.870 -0.024 0.000 1.083 93 L CA 1.966 56.794 54.840 -0.019 0.000 0.752 93 L CB -0.605 41.421 42.059 -0.055 0.000 0.899 93 L HN 0.448 nan 8.230 nan 0.000 0.433 94 E N 0.681 120.884 120.200 0.006 0.000 2.058 94 E HA -0.267 4.088 4.350 0.009 0.000 0.194 94 E C 2.199 178.807 176.600 0.013 0.000 0.997 94 E CA 1.374 57.782 56.400 0.013 0.000 0.801 94 E CB -0.032 29.738 29.700 0.115 0.000 0.746 94 E HN 0.450 nan 8.360 nan 0.000 0.450 95 A N 0.450 123.284 122.820 0.024 0.000 2.019 95 A HA -0.114 4.212 4.320 0.009 0.000 0.219 95 A C 2.056 179.641 177.584 0.003 0.000 1.164 95 A CA 1.319 53.365 52.037 0.014 0.000 0.644 95 A CB -0.383 18.628 19.000 0.018 0.000 0.805 95 A HN 0.328 nan 8.150 nan 0.000 0.449 96 M N -1.508 118.091 119.600 -0.002 0.000 2.558 96 M HA 0.149 4.635 4.480 0.009 0.000 0.255 96 M C 1.346 177.639 176.300 -0.011 0.000 1.113 96 M CA 0.843 56.139 55.300 -0.007 0.000 1.097 96 M CB 0.202 32.795 32.600 -0.011 0.000 1.426 96 M HN 0.603 nan 8.290 nan 0.000 0.488 97 G N 0.925 109.716 108.800 -0.015 0.000 2.136 97 G HA2 -0.202 3.764 3.960 0.009 0.000 0.242 97 G HA3 -0.202 3.764 3.960 0.009 0.000 0.242 97 G C 0.078 174.962 174.900 -0.027 0.000 0.989 97 G CA -0.194 44.894 45.100 -0.020 0.000 0.682 97 G HN 0.297 nan 8.290 nan 0.000 0.522 98 V N 0.891 120.783 119.914 -0.036 0.000 2.814 98 V HA 0.015 4.140 4.120 0.009 0.000 0.307 98 V C 1.522 177.583 176.094 -0.056 0.000 1.089 98 V CA 1.183 63.458 62.300 -0.042 0.000 1.212 98 V CB 0.830 32.617 31.823 -0.059 0.000 0.912 98 V HN 0.427 nan 8.190 nan 0.000 0.497 99 D N 2.301 122.691 120.400 -0.017 0.000 2.289 99 D HA 0.048 4.694 4.640 0.009 0.000 0.207 99 D C -0.284 176.013 176.300 -0.005 0.000 0.966 99 D CA 1.268 55.270 54.000 0.003 0.000 0.868 99 D CB 0.481 41.316 40.800 0.059 0.000 0.943 99 D HN 0.592 nan 8.370 nan 0.000 0.514 100 Y N -0.162 120.061 120.300 -0.127 0.000 2.376 100 Y HA 0.260 4.815 4.550 0.008 0.000 0.321 100 Y C -1.076 174.698 175.900 -0.211 0.000 1.189 100 Y CA -0.647 57.354 58.100 -0.165 0.000 1.069 100 Y CB 1.351 39.754 38.460 -0.095 0.000 1.292 100 Y HN -0.300 nan 8.280 nan 0.000 0.430 101 I N 3.974 124.373 120.570 -0.284 0.000 2.359 101 I HA 0.247 4.422 4.170 0.009 0.000 0.294 101 I C -0.656 175.418 176.117 -0.072 0.000 0.987 101 I CA -0.564 60.551 61.300 -0.308 0.000 1.225 101 I CB 1.192 38.733 38.000 -0.765 0.000 1.366 101 I HN 0.499 nan 8.210 nan 0.000 0.466 102 D N 6.635 127.043 120.400 0.013 0.000 2.359 102 D HA 0.044 4.689 4.640 0.009 0.000 0.230 102 D C -0.188 176.163 176.300 0.086 0.000 1.118 102 D CA -0.285 53.746 54.000 0.053 0.000 0.844 102 D CB 0.915 41.697 40.800 -0.030 0.000 1.059 102 D HN 0.479 nan 8.370 nan 0.000 0.493 103 E N 3.009 123.320 120.200 0.185 0.000 1.944 103 E HA 0.115 4.470 4.350 0.009 0.000 0.272 103 E C -0.992 175.655 176.600 0.078 0.000 1.195 103 E CA -0.168 56.328 56.400 0.160 0.000 0.926 103 E CB 0.247 30.057 29.700 0.183 0.000 1.051 103 E HN 0.197 nan 8.360 nan 0.000 0.404 104 S N 3.758 119.479 115.700 0.034 0.000 2.456 104 S HA 0.056 4.532 4.470 0.009 0.000 0.316 104 S C 0.959 175.555 174.600 -0.007 0.000 1.089 104 S CA -0.783 57.417 58.200 -0.000 0.000 1.101 104 S CB 1.194 64.381 63.200 -0.022 0.000 0.995 104 S HN 0.657 nan 8.310 nan 0.000 0.468 105 E N 4.506 124.703 120.200 -0.005 0.000 2.409 105 E HA -0.097 4.258 4.350 0.009 0.000 0.198 105 E C 1.553 178.147 176.600 -0.011 0.000 1.024 105 E CA 1.318 57.714 56.400 -0.007 0.000 0.861 105 E CB -0.539 29.164 29.700 0.006 0.000 0.788 105 E HN 0.598 nan 8.360 nan 0.000 0.521 106 V N -0.973 118.932 119.914 -0.015 0.000 3.129 106 V HA 0.169 4.294 4.120 0.009 0.000 0.259 106 V C 1.476 177.564 176.094 -0.010 0.000 1.116 106 V CA 0.016 62.309 62.300 -0.012 0.000 1.127 106 V CB -0.531 31.283 31.823 -0.016 0.000 0.742 106 V HN 0.033 nan 8.190 nan 0.000 0.474 107 L N 0.977 122.193 121.223 -0.011 0.000 2.475 107 L HA 0.321 4.666 4.340 0.009 0.000 0.253 107 L C 0.691 177.558 176.870 -0.005 0.000 1.198 107 L CA -0.235 54.601 54.840 -0.007 0.000 0.814 107 L CB 0.426 42.481 42.059 -0.007 0.000 1.134 107 L HN 0.083 nan 8.230 nan 0.000 0.478 108 T N 1.871 116.425 114.554 0.000 0.000 2.752 108 T HA 0.180 4.536 4.350 0.009 0.000 0.295 108 T C -2.296 172.405 174.700 0.003 0.000 0.923 108 T CA -0.922 61.179 62.100 0.001 0.000 1.112 108 T CB 0.485 69.358 68.868 0.007 0.000 0.884 108 T HN 0.287 nan 8.240 nan 0.000 0.525 109 P HA 0.086 nan 4.420 nan 0.000 0.262 109 P C 0.215 177.509 177.300 -0.010 0.000 1.182 109 P CA 0.006 63.087 63.100 -0.032 0.000 0.761 109 P CB 0.470 32.131 31.700 -0.065 0.000 0.795 110 A N 2.769 125.594 122.820 0.008 0.000 2.030 110 A HA 0.016 4.342 4.320 0.009 0.000 0.215 110 A C 0.752 178.319 177.584 -0.029 0.000 1.164 110 A CA 1.090 53.135 52.037 0.013 0.000 0.697 110 A CB -0.091 18.939 19.000 0.051 0.000 0.827 110 A HN 0.481 nan 8.150 nan 0.000 0.457 111 D N -0.732 119.642 120.400 -0.043 0.000 2.575 111 D HA 0.307 4.952 4.640 0.009 0.000 0.250 111 D C -0.219 176.020 176.300 -0.101 0.000 1.279 111 D CA -0.253 53.725 54.000 -0.038 0.000 0.925 111 D CB 1.230 42.046 40.800 0.026 0.000 1.261 111 D HN 0.234 nan 8.370 nan 0.000 0.567 112 E N 1.454 121.590 120.200 -0.108 0.000 2.502 112 E HA -0.004 4.352 4.350 0.009 0.000 0.194 112 E C 0.594 177.069 176.600 -0.208 0.000 1.062 112 E CA 0.545 56.864 56.400 -0.135 0.000 0.867 112 E CB 0.719 30.361 29.700 -0.096 0.000 0.888 112 E HN 0.504 nan 8.360 nan 0.000 0.510 113 E N -0.938 119.052 120.200 -0.350 0.000 2.421 113 E HA 0.112 4.468 4.350 0.009 0.000 0.209 113 E C -0.598 175.525 176.600 -0.795 0.000 0.871 113 E CA 0.111 56.087 56.400 -0.707 0.000 1.064 113 E CB 0.702 29.699 29.700 -1.171 0.000 1.075 113 E HN -0.008 nan 8.360 nan 0.000 0.513 114 F N 0.475 120.434 119.950 0.015 0.000 2.562 114 F HA 0.369 4.897 4.527 0.002 0.000 0.319 114 F C -0.042 175.773 175.800 0.025 0.000 1.154 114 F CA -1.206 56.822 58.000 0.047 0.000 0.931 114 F CB 0.964 39.974 39.000 0.016 0.000 1.198 114 F HN -0.141 nan 8.300 nan 0.000 0.444 115 H N 1.643 120.779 119.070 0.110 0.000 2.660 115 H HA 0.407 4.970 4.556 0.013 0.000 0.374 115 H C 0.028 175.370 175.328 0.023 0.000 1.291 115 H CA -0.300 55.770 56.048 0.036 0.000 1.437 115 H CB 0.536 30.289 29.762 -0.014 0.000 1.509 115 H HN 0.504 nan 8.280 nan 0.000 0.614 116 L N 0.944 122.203 121.223 0.060 0.000 2.485 116 L HA -0.017 4.328 4.340 0.009 0.000 0.275 116 L C 0.988 177.824 176.870 -0.056 0.000 1.207 116 L CA 0.334 55.155 54.840 -0.032 0.000 0.855 116 L CB 0.104 42.025 42.059 -0.230 0.000 1.114 116 L HN 0.646 nan 8.230 nan 0.000 0.485 117 N N 2.071 120.779 118.700 0.013 0.000 2.739 117 N HA 0.024 4.770 4.740 0.009 0.000 0.266 117 N C 0.620 176.159 175.510 0.049 0.000 1.168 117 N CA -0.271 52.790 53.050 0.017 0.000 1.055 117 N CB 0.332 38.840 38.487 0.034 0.000 1.393 117 N HN 0.523 nan 8.380 nan 0.000 0.514 118 K N 1.009 121.311 120.400 -0.162 0.000 2.283 118 K HA -0.048 4.277 4.320 0.009 0.000 0.202 118 K C 1.302 177.938 176.600 0.059 0.000 1.048 118 K CA 0.557 56.649 56.287 -0.325 0.000 0.948 118 K CB 0.138 32.221 32.500 -0.694 0.000 0.742 118 K HN 0.464 nan 8.250 nan 0.000 0.458 119 N N 1.695 120.422 118.700 0.045 0.000 2.192 119 N HA -0.193 4.552 4.740 0.009 0.000 0.188 119 N C 1.082 176.655 175.510 0.104 0.000 1.013 119 N CA 1.273 54.364 53.050 0.069 0.000 0.863 119 N CB 0.006 38.512 38.487 0.033 0.000 0.990 119 N HN 0.402 nan 8.380 nan 0.000 0.430 120 E N -0.803 119.472 120.200 0.125 0.000 2.502 120 E HA -0.020 4.336 4.350 0.009 0.000 0.194 120 E C -0.241 176.377 176.600 0.030 0.000 1.062 120 E CA 0.060 56.486 56.400 0.043 0.000 0.867 120 E CB 0.171 29.843 29.700 -0.047 0.000 0.888 120 E HN 0.348 nan 8.360 nan 0.000 0.510 121 Y N -0.444 119.901 120.300 0.074 0.000 2.374 121 Y HA 0.100 4.655 4.550 0.007 0.000 0.322 121 Y C 1.769 177.715 175.900 0.077 0.000 1.275 121 Y CA -0.204 57.969 58.100 0.122 0.000 1.307 121 Y CB 1.140 39.788 38.460 0.313 0.000 1.282 121 Y HN -0.240 nan 8.280 nan 0.000 0.509 122 T N 0.017 114.692 114.554 0.202 0.000 2.901 122 T HA -0.024 4.332 4.350 0.009 0.000 0.252 122 T C 0.396 175.126 174.700 0.051 0.000 1.035 122 T CA 0.241 62.398 62.100 0.095 0.000 1.142 122 T CB -0.071 68.825 68.868 0.047 0.000 0.869 122 T HN 0.355 nan 8.240 nan 0.000 0.442 123 V N 5.019 124.953 119.914 0.033 0.000 2.673 123 V HA 0.201 4.327 4.120 0.009 0.000 0.303 123 V C -2.161 173.784 176.094 -0.248 0.000 1.046 123 V CA -1.921 60.290 62.300 -0.149 0.000 1.126 123 V CB 0.985 32.675 31.823 -0.221 0.000 0.934 123 V HN 0.179 nan 8.190 nan 0.000 0.487 124 P HA 0.374 nan 4.420 nan 0.000 0.278 124 P C -1.331 175.540 177.300 -0.716 0.000 1.266 124 P CA -0.229 62.545 63.100 -0.543 0.000 0.807 124 P CB 0.685 31.858 31.700 -0.880 0.000 1.094 125 F N -1.017 118.761 119.950 -0.287 0.000 2.551 125 F HA 0.442 4.977 4.527 0.014 0.000 0.316 125 F C 0.085 176.025 175.800 0.234 0.000 1.089 125 F CA -1.051 56.927 58.000 -0.037 0.000 0.915 125 F CB 2.228 41.179 39.000 -0.081 0.000 1.186 125 F HN 0.006 nan 8.300 nan 0.000 0.456 126 V N 2.977 123.155 119.914 0.440 0.000 2.547 126 V HA 0.688 4.814 4.120 0.009 0.000 0.299 126 V C -1.101 175.095 176.094 0.170 0.000 1.040 126 V CA -0.411 62.047 62.300 0.263 0.000 0.913 126 V CB 1.226 33.129 31.823 0.133 0.000 0.992 126 V HN 0.917 nan 8.190 nan 0.000 0.449 127 C N 4.272 123.635 119.300 0.105 0.000 2.802 127 C HA 0.836 5.301 4.460 0.009 0.000 0.307 127 C C 0.688 175.689 174.990 0.018 0.000 1.222 127 C CA -0.542 58.514 59.018 0.064 0.000 1.580 127 C CB 1.436 29.209 27.740 0.054 0.000 2.119 127 C HN 1.142 nan 8.230 nan 0.000 0.479 128 G N 0.127 108.928 108.800 0.002 0.000 2.476 128 G HA2 0.616 4.581 3.960 0.009 0.000 0.286 128 G HA3 0.616 4.581 3.960 0.009 0.000 0.286 128 G C -0.458 174.423 174.900 -0.032 0.000 1.177 128 G CA -0.081 45.008 45.100 -0.018 0.000 0.870 128 G HN 1.350 nan 8.290 nan 0.000 0.528 129 C N -0.078 119.191 119.300 -0.053 0.000 3.170 129 C HA 0.704 5.169 4.460 0.009 0.000 0.319 129 C C 0.666 175.542 174.990 -0.190 0.000 1.260 129 C CA -1.104 57.858 59.018 -0.093 0.000 1.374 129 C CB 1.639 29.349 27.740 -0.051 0.000 1.739 129 C HN 0.840 nan 8.230 nan 0.000 0.479 130 R N 0.716 121.057 120.500 -0.265 0.000 2.307 130 R HA 0.348 4.693 4.340 0.009 0.000 0.200 130 R C -0.516 175.707 176.300 -0.129 0.000 0.893 130 R CA 0.697 56.532 56.100 -0.442 0.000 1.042 130 R CB 0.280 30.278 30.300 -0.502 0.000 1.059 130 R HN 0.972 nan 8.270 nan 0.000 0.530 131 D N -2.203 118.154 120.400 -0.072 0.000 2.665 131 D HA 0.005 4.650 4.640 0.009 0.000 0.287 131 D C 0.141 176.430 176.300 -0.017 0.000 1.266 131 D CA -0.807 53.181 54.000 -0.020 0.000 0.830 131 D CB 0.477 41.267 40.800 -0.017 0.000 1.356 131 D HN -0.220 nan 8.370 nan 0.000 0.437 132 L N 0.782 122.002 121.223 -0.005 0.000 2.093 132 L HA 0.228 4.574 4.340 0.009 0.000 0.208 132 L C 2.058 178.920 176.870 -0.013 0.000 1.085 132 L CA 2.533 57.370 54.840 -0.005 0.000 0.755 132 L CB -0.973 41.087 42.059 0.001 0.000 0.904 132 L HN 0.750 nan 8.230 nan 0.000 0.435 133 G N -1.028 107.764 108.800 -0.014 0.000 2.459 133 G HA2 -0.340 3.626 3.960 0.009 0.000 0.217 133 G HA3 -0.340 3.626 3.960 0.009 0.000 0.217 133 G C 1.495 176.375 174.900 -0.033 0.000 1.183 133 G CA 0.800 45.890 45.100 -0.017 0.000 0.776 133 G HN 0.532 nan 8.290 nan 0.000 0.552 134 E N 0.509 120.683 120.200 -0.044 0.000 2.077 134 E HA -0.051 4.304 4.350 0.009 0.000 0.193 134 E C 2.795 179.354 176.600 -0.068 0.000 0.989 134 E CA 0.989 57.348 56.400 -0.068 0.000 0.800 134 E CB -0.276 29.377 29.700 -0.078 0.000 0.746 134 E HN 0.322 nan 8.360 nan 0.000 0.452 135 A N 0.647 123.440 122.820 -0.045 0.000 1.892 135 A HA -0.250 4.075 4.320 0.009 0.000 0.218 135 A C 2.462 180.029 177.584 -0.029 0.000 1.188 135 A CA 2.701 54.721 52.037 -0.029 0.000 0.631 135 A CB -1.332 17.663 19.000 -0.008 0.000 0.822 135 A HN 0.555 nan 8.150 nan 0.000 0.447 136 T N -2.586 111.952 114.554 -0.027 0.000 2.951 136 T HA -0.061 4.294 4.350 0.009 0.000 0.268 136 T C 1.905 176.586 174.700 -0.032 0.000 1.073 136 T CA 1.068 63.155 62.100 -0.023 0.000 1.134 136 T CB -0.303 68.555 68.868 -0.018 0.000 0.884 136 T HN 0.533 nan 8.240 nan 0.000 0.479 137 R N 0.661 121.132 120.500 -0.049 0.000 2.075 137 R HA 0.108 4.454 4.340 0.009 0.000 0.232 137 R C 2.919 179.163 176.300 -0.094 0.000 1.126 137 R CA 0.902 56.962 56.100 -0.068 0.000 0.963 137 R CB -0.173 30.076 30.300 -0.086 0.000 0.858 137 R HN 0.254 nan 8.270 nan 0.000 0.435 138 R N 0.857 121.289 120.500 -0.113 0.000 2.081 138 R HA -0.085 4.261 4.340 0.009 0.000 0.235 138 R C 2.257 178.525 176.300 -0.053 0.000 1.131 138 R CA 1.267 57.301 56.100 -0.110 0.000 0.960 138 R CB -0.688 29.557 30.300 -0.092 0.000 0.856 138 R HN 0.300 nan 8.270 nan 0.000 0.436 139 I N 0.791 121.344 120.570 -0.028 0.000 2.179 139 I HA -0.248 3.928 4.170 0.009 0.000 0.242 139 I C 2.552 178.663 176.117 -0.009 0.000 1.088 139 I CA 1.493 62.790 61.300 -0.005 0.000 1.357 139 I CB -0.492 37.510 38.000 0.003 0.000 1.051 139 I HN 0.086 nan 8.210 nan 0.000 0.409 140 A N 0.309 123.119 122.820 -0.017 0.000 1.972 140 A HA -0.214 4.112 4.320 0.009 0.000 0.219 140 A C 2.143 179.718 177.584 -0.014 0.000 1.169 140 A CA 1.627 53.658 52.037 -0.010 0.000 0.635 140 A CB -0.578 18.417 19.000 -0.008 0.000 0.810 140 A HN 0.478 nan 8.150 nan 0.000 0.446 141 E N -1.866 118.315 120.200 -0.032 0.000 2.418 141 E HA 0.192 4.547 4.350 0.009 0.000 0.197 141 E C 1.155 177.725 176.600 -0.050 0.000 1.026 141 E CA 0.425 56.802 56.400 -0.039 0.000 0.862 141 E CB -0.054 29.610 29.700 -0.060 0.000 0.799 141 E HN 0.749 nan 8.360 nan 0.000 0.518 142 G N 0.402 109.182 108.800 -0.034 0.000 2.227 142 G HA2 -0.164 3.802 3.960 0.009 0.000 0.168 142 G HA3 -0.164 3.802 3.960 0.009 0.000 0.168 142 G C 0.279 175.184 174.900 0.008 0.000 1.006 142 G CA -0.288 44.803 45.100 -0.015 0.000 0.684 142 G HN 0.400 nan 8.290 nan 0.000 0.489 143 A N 0.474 123.297 122.820 0.005 0.000 2.540 143 A HA 0.614 4.939 4.320 0.009 0.000 0.239 143 A C 1.318 178.968 177.584 0.109 0.000 1.061 143 A CA 1.377 53.460 52.037 0.078 0.000 0.758 143 A CB 0.397 19.433 19.000 0.060 0.000 0.991 143 A HN 0.937 nan 8.150 nan 0.000 0.502 144 S N 1.032 116.839 115.700 0.177 0.000 2.539 144 S HA 0.317 4.792 4.470 0.009 0.000 0.221 144 S C 0.221 174.945 174.600 0.207 0.000 0.987 144 S CA 0.159 58.465 58.200 0.176 0.000 0.929 144 S CB -0.213 63.088 63.200 0.168 0.000 0.832 144 S HN 0.794 nan 8.310 nan 0.000 0.492 145 M N 1.035 120.758 119.600 0.205 0.000 2.534 145 M HA 0.481 4.967 4.480 0.009 0.000 0.280 145 M C -2.447 173.912 176.300 0.099 0.000 1.217 145 M CA -0.591 54.776 55.300 0.112 0.000 0.893 145 M CB 1.443 34.039 32.600 -0.006 0.000 1.730 145 M HN 0.015 nan 8.290 nan 0.000 0.483 146 L N 2.363 123.636 121.223 0.083 0.000 2.333 146 L HA 0.766 5.112 4.340 0.009 0.000 0.263 146 L C -0.900 176.053 176.870 0.139 0.000 1.014 146 L CA -0.885 54.008 54.840 0.088 0.000 0.820 146 L CB 2.533 44.638 42.059 0.076 0.000 1.352 146 L HN 0.777 nan 8.230 nan 0.000 0.421 147 R N -1.345 119.222 120.500 0.112 0.000 2.774 147 R HA 0.612 4.957 4.340 0.009 0.000 0.272 147 R C -0.845 175.517 176.300 0.103 0.000 1.000 147 R CA -0.816 55.383 56.100 0.165 0.000 0.906 147 R CB 1.314 31.671 30.300 0.096 0.000 1.227 147 R HN 0.591 nan 8.270 nan 0.000 0.468 148 T N -0.715 113.925 114.554 0.143 0.000 2.906 148 T HA 0.090 4.446 4.350 0.009 0.000 0.320 148 T C 0.728 175.507 174.700 0.131 0.000 1.088 148 T CA -0.415 61.784 62.100 0.166 0.000 1.120 148 T CB 0.870 69.869 68.868 0.219 0.000 1.000 148 T HN 0.688 nan 8.240 nan 0.000 0.550 149 K N 1.689 122.177 120.400 0.147 0.000 2.116 149 K HA 0.156 4.482 4.320 0.009 0.000 0.203 149 K C 1.736 178.448 176.600 0.186 0.000 1.052 149 K CA 0.693 57.036 56.287 0.094 0.000 0.952 149 K CB -0.865 31.621 32.500 -0.023 0.000 0.729 149 K HN 0.990 nan 8.250 nan 0.000 0.446 150 G N 2.017 111.030 108.800 0.356 0.000 2.582 150 G HA2 -0.354 3.611 3.960 0.009 0.000 0.288 150 G HA3 -0.354 3.611 3.960 0.009 0.000 0.288 150 G C -0.416 174.553 174.900 0.115 0.000 1.247 150 G CA 0.331 45.509 45.100 0.129 0.000 0.972 150 G HN 0.397 nan 8.290 nan 0.000 0.557 151 E N 0.750 120.980 120.200 0.050 0.000 2.502 151 E HA 0.501 4.857 4.350 0.009 0.000 0.261 151 E C -2.787 173.831 176.600 0.029 0.000 0.974 151 E CA -1.721 54.703 56.400 0.039 0.000 0.795 151 E CB 1.658 31.367 29.700 0.016 0.000 1.385 151 E HN 0.341 nan 8.360 nan 0.000 0.400 152 P HA 0.243 nan 4.420 nan 0.000 0.275 152 P C 0.512 177.822 177.300 0.017 0.000 1.228 152 P CA 0.477 63.589 63.100 0.020 0.000 0.786 152 P CB 1.093 32.800 31.700 0.013 0.000 0.927 153 G N 1.356 110.166 108.800 0.016 0.000 2.143 153 G HA2 -0.262 3.704 3.960 0.009 0.000 0.249 153 G HA3 -0.262 3.704 3.960 0.009 0.000 0.249 153 G C 0.654 175.561 174.900 0.012 0.000 0.981 153 G CA 0.696 45.804 45.100 0.013 0.000 0.665 153 G HN 0.708 nan 8.290 nan 0.000 0.528 154 T N -3.971 110.591 114.554 0.014 0.000 2.964 154 T HA 0.452 4.807 4.350 0.009 0.000 0.249 154 T C 2.436 177.144 174.700 0.014 0.000 1.000 154 T CA 1.589 63.697 62.100 0.012 0.000 0.992 154 T CB 0.388 69.262 68.868 0.010 0.000 1.087 154 T HN 2.061 nan 8.240 nan 0.000 0.489 155 G N 2.193 111.004 108.800 0.018 0.000 2.168 155 G HA2 -0.271 3.695 3.960 0.009 0.000 0.257 155 G HA3 -0.271 3.695 3.960 0.009 0.000 0.257 155 G C -0.031 174.882 174.900 0.021 0.000 0.997 155 G CA 0.213 45.328 45.100 0.024 0.000 0.708 155 G HN 0.774 nan 8.290 nan 0.000 0.520 156 N N 0.192 118.899 118.700 0.012 0.000 2.420 156 N HA 0.382 5.128 4.740 0.009 0.000 0.249 156 N C 1.208 176.715 175.510 -0.005 0.000 1.033 156 N CA -0.767 52.285 53.050 0.004 0.000 0.944 156 N CB 0.774 39.260 38.487 -0.001 0.000 1.113 156 N HN 0.025 nan 8.380 nan 0.000 0.502 157 I N 4.678 125.245 120.570 -0.005 0.000 3.001 157 I HA -0.086 4.089 4.170 0.009 0.000 0.268 157 I C 1.872 177.964 176.117 -0.042 0.000 1.267 157 I CA 0.568 61.860 61.300 -0.013 0.000 1.472 157 I CB -0.264 37.734 38.000 -0.004 0.000 1.089 157 I HN 0.467 nan 8.210 nan 0.000 0.468 158 V N 0.493 120.380 119.914 -0.046 0.000 2.392 158 V HA -0.251 3.875 4.120 0.009 0.000 0.249 158 V C 2.367 178.383 176.094 -0.129 0.000 1.059 158 V CA 2.073 64.333 62.300 -0.066 0.000 1.051 158 V CB -0.299 31.497 31.823 -0.046 0.000 0.658 158 V HN 0.426 nan 8.190 nan 0.000 0.455 159 E N 0.029 120.133 120.200 -0.161 0.000 2.112 159 E HA 0.007 4.363 4.350 0.009 0.000 0.190 159 E C 2.281 178.551 176.600 -0.551 0.000 0.979 159 E CA 1.237 57.420 56.400 -0.361 0.000 0.814 159 E CB -0.629 28.933 29.700 -0.231 0.000 0.762 159 E HN 0.657 nan 8.360 nan 0.000 0.460 160 A N 1.320 124.000 122.820 -0.234 0.000 1.883 160 A HA -0.167 4.158 4.320 0.009 0.000 0.217 160 A C 2.611 180.124 177.584 -0.118 0.000 1.186 160 A CA 1.660 53.625 52.037 -0.119 0.000 0.624 160 A CB -0.853 18.138 19.000 -0.016 0.000 0.822 160 A HN 0.130 nan 8.150 nan 0.000 0.444 161 V N 0.088 119.937 119.914 -0.108 0.000 2.332 161 V HA -0.296 3.830 4.120 0.009 0.000 0.248 161 V C 2.683 178.728 176.094 -0.082 0.000 1.055 161 V CA 2.433 64.689 62.300 -0.072 0.000 1.038 161 V CB -0.819 30.971 31.823 -0.055 0.000 0.651 161 V HN 0.671 nan 8.190 nan 0.000 0.450 162 R N -0.721 119.684 120.500 -0.159 0.000 2.073 162 R HA -0.176 4.170 4.340 0.009 0.000 0.234 162 R C 2.303 178.598 176.300 -0.008 0.000 1.134 162 R CA 2.155 58.187 56.100 -0.114 0.000 0.952 162 R CB -0.323 29.874 30.300 -0.172 0.000 0.850 162 R HN 0.710 nan 8.270 nan 0.000 0.433 163 H N -0.926 118.150 119.070 0.010 0.000 2.363 163 H HA -0.087 4.476 4.556 0.011 0.000 0.301 163 H C 2.036 177.372 175.328 0.012 0.000 1.074 163 H CA 1.217 57.272 56.048 0.012 0.000 1.354 163 H CB -0.015 29.756 29.762 0.015 0.000 1.397 163 H HN 0.149 nan 8.280 nan 0.000 0.516 164 M N 1.054 120.724 119.600 0.116 0.000 2.086 164 M HA -0.131 4.354 4.480 0.009 0.000 0.261 164 M C 2.008 178.333 176.300 0.041 0.000 1.067 164 M CA 1.522 56.860 55.300 0.064 0.000 1.116 164 M CB -0.038 32.579 32.600 0.028 0.000 1.348 164 M HN 0.000 nan 8.290 nan 0.000 0.407 165 R N -0.213 120.303 120.500 0.027 0.000 2.105 165 R HA -0.174 4.172 4.340 0.009 0.000 0.239 165 R C 2.277 178.596 176.300 0.032 0.000 1.135 165 R CA 1.609 57.721 56.100 0.020 0.000 0.967 165 R CB -0.604 29.702 30.300 0.010 0.000 0.861 165 R HN 0.321 nan 8.270 nan 0.000 0.442 166 K N 0.730 121.161 120.400 0.051 0.000 2.007 166 K HA -0.058 4.267 4.320 0.009 0.000 0.206 166 K C 2.000 178.624 176.600 0.040 0.000 1.047 166 K CA 1.134 57.452 56.287 0.050 0.000 0.937 166 K CB -0.478 32.067 32.500 0.075 0.000 0.718 166 K HN -0.105 nan 8.250 nan 0.000 0.438 167 V N 2.025 121.967 119.914 0.047 0.000 2.282 167 V HA -0.319 3.806 4.120 0.009 0.000 0.249 167 V C 1.954 178.064 176.094 0.026 0.000 1.057 167 V CA 2.249 64.569 62.300 0.034 0.000 1.032 167 V CB -0.745 31.102 31.823 0.040 0.000 0.645 167 V HN 0.402 nan 8.190 nan 0.000 0.447 168 N N 0.373 119.089 118.700 0.026 0.000 2.120 168 N HA -0.106 4.640 4.740 0.009 0.000 0.188 168 N C 1.867 177.386 175.510 0.016 0.000 1.024 168 N CA 1.681 54.742 53.050 0.018 0.000 0.852 168 N CB -0.613 37.883 38.487 0.014 0.000 1.003 168 N HN 0.502 nan 8.380 nan 0.000 0.424 169 A N 1.069 123.899 122.820 0.017 0.000 1.902 169 A HA -0.166 4.159 4.320 0.009 0.000 0.217 169 A C 2.149 179.741 177.584 0.014 0.000 1.181 169 A CA 1.339 53.385 52.037 0.015 0.000 0.623 169 A CB -0.542 18.467 19.000 0.016 0.000 0.818 169 A HN 0.348 nan 8.150 nan 0.000 0.443 170 Q N -0.662 119.146 119.800 0.015 0.000 2.123 170 Q HA -0.059 4.287 4.340 0.009 0.000 0.199 170 Q C 2.120 178.125 176.000 0.008 0.000 0.966 170 Q CA 1.317 57.127 55.803 0.012 0.000 0.845 170 Q CB -0.262 28.483 28.738 0.012 0.000 0.907 170 Q HN 0.480 nan 8.270 nan 0.000 0.439 171 V N 1.083 121.002 119.914 0.009 0.000 2.295 171 V HA -0.295 3.831 4.120 0.009 0.000 0.246 171 V C 2.208 178.305 176.094 0.005 0.000 1.049 171 V CA 1.853 64.156 62.300 0.005 0.000 1.024 171 V CB -0.495 31.332 31.823 0.008 0.000 0.648 171 V HN 0.313 nan 8.190 nan 0.000 0.447 172 R N -0.129 120.376 120.500 0.008 0.000 2.091 172 R HA -0.230 4.115 4.340 0.009 0.000 0.238 172 R C 2.455 178.759 176.300 0.007 0.000 1.136 172 R CA 1.883 57.987 56.100 0.008 0.000 0.959 172 R CB -0.376 29.930 30.300 0.010 0.000 0.856 172 R HN 0.468 nan 8.270 nan 0.000 0.437 173 K N 0.643 121.048 120.400 0.008 0.000 2.026 173 K HA -0.113 4.213 4.320 0.009 0.000 0.208 173 K C 1.995 178.599 176.600 0.007 0.000 1.048 173 K CA 1.255 57.547 56.287 0.008 0.000 0.929 173 K CB 0.043 32.549 32.500 0.010 0.000 0.713 173 K HN -0.013 nan 8.250 nan 0.000 0.439 174 V N 0.810 120.727 119.914 0.003 0.000 2.343 174 V HA -0.233 3.892 4.120 0.009 0.000 0.247 174 V C 2.292 178.383 176.094 -0.005 0.000 1.051 174 V CA 1.562 63.861 62.300 -0.002 0.000 1.036 174 V CB -0.152 31.666 31.823 -0.009 0.000 0.654 174 V HN 0.170 nan 8.190 nan 0.000 0.451 175 V N 0.175 120.086 119.914 -0.004 0.000 2.407 175 V HA -0.226 3.900 4.120 0.009 0.000 0.248 175 V C 2.503 178.597 176.094 0.000 0.000 1.055 175 V CA 2.057 64.355 62.300 -0.004 0.000 1.049 175 V CB -0.925 30.897 31.823 -0.001 0.000 0.662 175 V HN 0.572 nan 8.190 nan 0.000 0.455 176 A N 0.033 122.855 122.820 0.004 0.000 2.081 176 A HA 0.228 4.553 4.320 0.009 0.000 0.214 176 A C 1.374 178.963 177.584 0.008 0.000 1.158 176 A CA 0.383 52.424 52.037 0.006 0.000 0.724 176 A CB -0.249 18.756 19.000 0.007 0.000 0.826 176 A HN 0.621 nan 8.150 nan 0.000 0.463 177 M N -0.855 118.750 119.600 0.009 0.000 2.202 177 M HA 0.423 4.908 4.480 0.009 0.000 0.316 177 M C 0.343 176.652 176.300 0.015 0.000 1.138 177 M CA -0.121 55.187 55.300 0.013 0.000 1.151 177 M CB 0.329 32.938 32.600 0.016 0.000 1.422 177 M HN 0.069 nan 8.290 nan 0.000 0.471 178 S N 0.388 116.100 115.700 0.019 0.000 2.533 178 S HA -0.001 4.475 4.470 0.009 0.000 0.282 178 S C 0.930 175.549 174.600 0.031 0.000 1.304 178 S CA -0.073 58.140 58.200 0.022 0.000 1.063 178 S CB 0.385 63.598 63.200 0.020 0.000 0.881 178 S HN 0.951 nan 8.310 nan 0.000 0.493 179 E N 2.752 122.971 120.200 0.032 0.000 2.118 179 E HA -0.228 4.128 4.350 0.009 0.000 0.195 179 E C 1.110 177.754 176.600 0.073 0.000 0.992 179 E CA 1.792 58.220 56.400 0.047 0.000 0.804 179 E CB -0.174 29.551 29.700 0.042 0.000 0.741 179 E HN 0.946 nan 8.360 nan 0.000 0.458 180 D N 0.055 120.488 120.400 0.056 0.000 2.378 180 D HA -0.161 4.484 4.640 0.009 0.000 0.222 180 D C 0.855 177.187 176.300 0.053 0.000 0.980 180 D CA 0.752 54.785 54.000 0.055 0.000 0.907 180 D CB -0.274 40.547 40.800 0.034 0.000 0.899 180 D HN 0.368 nan 8.370 nan 0.000 0.527 181 E N -0.822 119.411 120.200 0.055 0.000 2.474 181 E HA 0.082 4.437 4.350 0.009 0.000 0.195 181 E C 1.221 177.867 176.600 0.076 0.000 1.039 181 E CA -0.335 56.095 56.400 0.051 0.000 0.881 181 E CB 0.270 29.991 29.700 0.036 0.000 0.970 181 E HN 0.089 nan 8.360 nan 0.000 0.486 182 L N 0.597 121.892 121.223 0.120 0.000 2.217 182 L HA -0.044 4.302 4.340 0.009 0.000 0.211 182 L C 2.106 179.136 176.870 0.267 0.000 1.107 182 L CA 1.293 56.231 54.840 0.164 0.000 0.783 182 L CB -0.252 41.902 42.059 0.158 0.000 0.919 182 L HN 0.224 nan 8.230 nan 0.000 0.442 183 M N -1.110 118.642 119.600 0.253 0.000 2.117 183 M HA -0.156 4.330 4.480 0.009 0.000 0.262 183 M C 2.098 178.442 176.300 0.074 0.000 1.065 183 M CA 1.969 57.338 55.300 0.115 0.000 1.114 183 M CB -0.875 31.643 32.600 -0.138 0.000 1.361 183 M HN 0.144 nan 8.290 nan 0.000 0.408 184 T N 0.077 114.662 114.554 0.051 0.000 2.746 184 T HA -0.168 4.188 4.350 0.009 0.000 0.267 184 T C 1.643 176.370 174.700 0.047 0.000 1.039 184 T CA 1.764 63.885 62.100 0.035 0.000 1.142 184 T CB -0.300 68.582 68.868 0.024 0.000 0.866 184 T HN 0.484 nan 8.240 nan 0.000 0.444 185 E N 1.521 121.758 120.200 0.061 0.000 2.051 185 E HA -0.043 4.312 4.350 0.009 0.000 0.192 185 E C 2.278 178.913 176.600 0.059 0.000 0.991 185 E CA 1.432 57.863 56.400 0.052 0.000 0.799 185 E CB -0.644 29.085 29.700 0.049 0.000 0.748 185 E HN 0.404 nan 8.360 nan 0.000 0.449 186 A N 1.006 123.885 122.820 0.098 0.000 1.892 186 A HA -0.282 4.043 4.320 0.009 0.000 0.218 186 A C 2.223 179.849 177.584 0.070 0.000 1.188 186 A CA 2.120 54.221 52.037 0.105 0.000 0.631 186 A CB -0.684 18.452 19.000 0.226 0.000 0.822 186 A HN 0.271 nan 8.150 nan 0.000 0.447 187 K N -0.676 119.760 120.400 0.060 0.000 2.026 187 K HA -0.223 4.103 4.320 0.009 0.000 0.208 187 K C 2.034 178.649 176.600 0.025 0.000 1.048 187 K CA 1.732 58.039 56.287 0.034 0.000 0.929 187 K CB -0.263 32.248 32.500 0.019 0.000 0.713 187 K HN 0.525 nan 8.250 nan 0.000 0.439 188 N N 0.464 119.179 118.700 0.026 0.000 2.120 188 N HA -0.125 4.620 4.740 0.009 0.000 0.188 188 N C 1.649 177.168 175.510 0.016 0.000 1.024 188 N CA 1.087 54.148 53.050 0.018 0.000 0.852 188 N CB 0.000 38.498 38.487 0.019 0.000 1.003 188 N HN 0.152 nan 8.380 nan 0.000 0.424 189 L N -1.167 120.068 121.223 0.019 0.000 2.313 189 L HA 0.171 4.517 4.340 0.009 0.000 0.214 189 L C 1.198 178.073 176.870 0.008 0.000 1.119 189 L CA 0.536 55.383 54.840 0.012 0.000 0.809 189 L CB -0.452 41.615 42.059 0.013 0.000 0.933 189 L HN 0.405 nan 8.230 nan 0.000 0.449 190 G N 0.581 109.389 108.800 0.014 0.000 2.198 190 G HA2 -0.228 3.738 3.960 0.009 0.000 0.257 190 G HA3 -0.228 3.738 3.960 0.009 0.000 0.257 190 G C 0.168 175.075 174.900 0.011 0.000 1.042 190 G CA 0.171 45.277 45.100 0.010 0.000 0.791 190 G HN 0.511 nan 8.290 nan 0.000 0.502 191 A N 0.025 122.859 122.820 0.023 0.000 2.305 191 A HA 0.840 5.166 4.320 0.009 0.000 0.322 191 A C -1.872 175.738 177.584 0.043 0.000 1.187 191 A CA -1.631 50.418 52.037 0.020 0.000 0.825 191 A CB 1.047 20.055 19.000 0.013 0.000 1.164 191 A HN 0.123 nan 8.150 nan 0.000 0.498 192 P HA -0.039 nan 4.420 nan 0.000 0.260 192 P C 0.156 177.497 177.300 0.069 0.000 1.185 192 P CA 0.394 63.527 63.100 0.055 0.000 0.763 192 P CB 0.116 31.832 31.700 0.027 0.000 0.776 193 Y N 4.516 124.816 120.300 0.000 0.000 2.165 193 Y HA -0.260 4.292 4.550 0.002 0.000 0.286 193 Y C 1.919 177.821 175.900 0.003 0.000 1.155 193 Y CA 1.834 59.935 58.100 0.002 0.000 1.164 193 Y CB -0.073 38.389 38.460 0.002 0.000 0.978 193 Y HN 0.316 nan 8.280 nan 0.000 0.513 194 E N -0.243 119.946 120.200 -0.019 0.000 2.150 194 E HA -0.152 4.203 4.350 0.009 0.000 0.193 194 E C 2.162 178.683 176.600 -0.131 0.000 0.985 194 E CA 0.710 57.051 56.400 -0.098 0.000 0.814 194 E CB -0.445 29.263 29.700 0.013 0.000 0.752 194 E HN 0.399 nan 8.360 nan 0.000 0.466 195 L N 0.359 121.532 121.223 -0.084 0.000 2.093 195 L HA -0.109 4.236 4.340 0.009 0.000 0.208 195 L C 2.287 179.096 176.870 -0.101 0.000 1.085 195 L CA 1.042 55.842 54.840 -0.066 0.000 0.755 195 L CB -0.786 41.254 42.059 -0.033 0.000 0.904 195 L HN 0.124 nan 8.230 nan 0.000 0.435 196 L N -1.520 119.614 121.223 -0.148 0.000 2.072 196 L HA -0.139 4.207 4.340 0.009 0.000 0.205 196 L C 2.260 179.003 176.870 -0.212 0.000 1.079 196 L CA 1.221 55.967 54.840 -0.156 0.000 0.752 196 L CB -0.601 41.372 42.059 -0.144 0.000 0.906 196 L HN 0.209 nan 8.230 nan 0.000 0.436 197 L N -0.705 120.298 121.223 -0.367 0.000 2.079 197 L HA -0.236 4.109 4.340 0.009 0.000 0.210 197 L C 2.457 179.234 176.870 -0.155 0.000 1.081 197 L CA 1.785 56.439 54.840 -0.310 0.000 0.752 197 L CB -0.706 41.099 42.059 -0.424 0.000 0.896 197 L HN 0.405 nan 8.230 nan 0.000 0.433 198 Q N -0.570 119.154 119.800 -0.126 0.000 2.172 198 Q HA -0.085 4.261 4.340 0.009 0.000 0.200 198 Q C 2.123 178.093 176.000 -0.051 0.000 0.964 198 Q CA 1.612 57.374 55.803 -0.069 0.000 0.855 198 Q CB -0.234 28.474 28.738 -0.051 0.000 0.918 198 Q HN 0.628 nan 8.270 nan 0.000 0.444 199 I N 0.188 120.724 120.570 -0.057 0.000 2.163 199 I HA -0.323 3.853 4.170 0.009 0.000 0.243 199 I C 2.340 178.437 176.117 -0.033 0.000 1.085 199 I CA 1.518 62.796 61.300 -0.037 0.000 1.347 199 I CB -0.321 37.658 38.000 -0.035 0.000 1.044 199 I HN 0.220 nan 8.210 nan 0.000 0.408 200 K N 1.453 121.825 120.400 -0.047 0.000 2.009 200 K HA -0.235 4.091 4.320 0.009 0.000 0.210 200 K C 2.133 178.718 176.600 -0.026 0.000 1.049 200 K CA 1.684 57.950 56.287 -0.035 0.000 0.929 200 K CB -0.022 32.452 32.500 -0.043 0.000 0.714 200 K HN 0.164 nan 8.250 nan 0.000 0.440 201 K N 0.223 120.604 120.400 -0.031 0.000 2.032 201 K HA -0.152 4.174 4.320 0.009 0.000 0.209 201 K C 1.737 178.330 176.600 -0.012 0.000 1.048 201 K CA 1.798 58.074 56.287 -0.020 0.000 0.927 201 K CB -0.118 32.368 32.500 -0.022 0.000 0.712 201 K HN 0.268 nan 8.250 nan 0.000 0.441 202 D N -0.898 119.495 120.400 -0.012 0.000 2.277 202 D HA -0.020 4.626 4.640 0.009 0.000 0.208 202 D C 1.183 177.482 176.300 -0.001 0.000 0.962 202 D CA 1.154 55.151 54.000 -0.004 0.000 0.865 202 D CB 0.158 40.957 40.800 -0.003 0.000 0.939 202 D HN 0.439 nan 8.370 nan 0.000 0.510 203 G N 1.084 109.881 108.800 -0.004 0.000 2.148 203 G HA2 -0.304 3.661 3.960 0.009 0.000 0.254 203 G HA3 -0.304 3.661 3.960 0.009 0.000 0.254 203 G C 0.208 175.110 174.900 0.003 0.000 0.981 203 G CA 0.825 45.925 45.100 -0.000 0.000 0.670 203 G HN 0.559 nan 8.290 nan 0.000 0.528 204 K N -1.388 119.013 120.400 0.002 0.000 2.642 204 K HA 0.661 4.987 4.320 0.009 0.000 0.290 204 K C -0.197 176.406 176.600 0.006 0.000 1.006 204 K CA -1.397 54.894 56.287 0.007 0.000 0.869 204 K CB 0.813 33.321 32.500 0.012 0.000 1.499 204 K HN 0.112 nan 8.250 nan 0.000 0.403 205 L N 1.914 123.144 121.223 0.012 0.000 2.506 205 L HA 0.060 4.406 4.340 0.009 0.000 0.281 205 L C -1.204 175.678 176.870 0.020 0.000 1.228 205 L CA -1.138 53.711 54.840 0.015 0.000 0.850 205 L CB 0.450 42.525 42.059 0.026 0.000 1.110 205 L HN 0.677 nan 8.230 nan 0.000 0.496 206 P HA 0.003 nan 4.420 nan 0.000 0.245 206 P C -0.277 177.046 177.300 0.037 0.000 1.206 206 P CA 0.511 63.625 63.100 0.023 0.000 0.781 206 P CB 0.191 31.901 31.700 0.017 0.000 0.994 207 V N -4.182 115.759 119.914 0.045 0.000 3.040 207 V HA 0.479 4.605 4.120 0.009 0.000 0.312 207 V C 0.053 176.189 176.094 0.071 0.000 1.115 207 V CA -1.411 60.926 62.300 0.062 0.000 0.998 207 V CB 1.841 33.705 31.823 0.069 0.000 1.042 207 V HN -0.335 nan 8.190 nan 0.000 0.433 208 V N 2.724 122.689 119.914 0.084 0.000 2.694 208 V HA 0.151 4.276 4.120 0.009 0.000 0.306 208 V C 0.303 176.491 176.094 0.156 0.000 1.054 208 V CA 0.675 63.049 62.300 0.124 0.000 1.161 208 V CB 0.510 32.406 31.823 0.121 0.000 0.916 208 V HN 1.050 nan 8.190 nan 0.000 0.490 209 N N 3.856 122.680 118.700 0.207 0.000 2.531 209 N HA 0.413 5.159 4.740 0.009 0.000 0.268 209 N C -1.246 174.460 175.510 0.327 0.000 1.023 209 N CA -0.417 52.765 53.050 0.219 0.000 0.896 209 N CB 0.719 39.280 38.487 0.123 0.000 1.233 209 N HN 0.324 nan 8.380 nan 0.000 0.512 210 F N 1.438 121.442 119.950 0.090 0.000 2.399 210 F HA 0.657 5.189 4.527 0.009 0.000 0.328 210 F C 1.035 176.922 175.800 0.144 0.000 1.084 210 F CA -1.125 56.939 58.000 0.107 0.000 1.053 210 F CB 1.262 40.378 39.000 0.193 0.000 1.209 210 F HN 0.454 nan 8.300 nan 0.000 0.502 211 A N 1.891 124.825 122.820 0.189 0.000 2.388 211 A HA 0.750 5.075 4.320 0.009 0.000 0.257 211 A C -0.559 177.201 177.584 0.293 0.000 1.095 211 A CA 0.263 52.398 52.037 0.164 0.000 0.791 211 A CB -0.071 18.951 19.000 0.036 0.000 1.029 211 A HN 1.096 nan 8.150 nan 0.000 0.489 212 A N 0.583 123.530 122.820 0.211 0.000 2.589 212 A HA 0.762 5.088 4.320 0.009 0.000 0.296 212 A C 0.205 177.850 177.584 0.101 0.000 1.062 212 A CA 0.147 52.295 52.037 0.186 0.000 0.686 212 A CB 0.634 19.678 19.000 0.072 0.000 1.282 212 A HN 2.776 nan 8.150 nan 0.000 0.404 213 G N -0.223 108.625 108.800 0.080 0.000 2.851 213 G HA2 0.488 4.454 3.960 0.009 0.000 0.272 213 G HA3 0.488 4.454 3.960 0.009 0.000 0.272 213 G C 1.228 176.154 174.900 0.043 0.000 1.100 213 G CA 1.061 46.192 45.100 0.053 0.000 1.197 213 G HN 2.981 nan 8.290 nan 0.000 0.561 214 G N -1.934 106.893 108.800 0.045 0.000 2.198 214 G HA2 0.119 4.084 3.960 0.009 0.000 0.156 214 G HA3 0.119 4.084 3.960 0.009 0.000 0.156 214 G C 0.333 175.258 174.900 0.041 0.000 1.012 214 G CA 0.180 45.300 45.100 0.033 0.000 0.692 214 G HN 1.726 nan 8.290 nan 0.000 0.492 215 V N 1.532 121.480 119.914 0.057 0.000 2.403 215 V HA 0.480 4.606 4.120 0.009 0.000 0.265 215 V C 1.356 177.502 176.094 0.086 0.000 1.034 215 V CA 1.218 63.557 62.300 0.064 0.000 1.036 215 V CB 0.570 32.435 31.823 0.070 0.000 1.032 215 V HN 0.813 nan 8.190 nan 0.000 0.478 216 A N 4.157 127.033 122.820 0.094 0.000 2.127 216 A HA 0.356 4.681 4.320 0.009 0.000 0.204 216 A C 1.095 178.821 177.584 0.237 0.000 1.243 216 A CA 0.747 52.868 52.037 0.140 0.000 0.887 216 A CB 0.393 19.452 19.000 0.097 0.000 0.933 216 A HN 0.744 nan 8.150 nan 0.000 0.479 217 T N -4.827 109.805 114.554 0.130 0.000 2.916 217 T HA 0.550 4.905 4.350 0.009 0.000 0.292 217 T C -2.523 172.172 174.700 -0.009 0.000 1.064 217 T CA -1.694 60.435 62.100 0.048 0.000 1.011 217 T CB 1.796 70.673 68.868 0.015 0.000 1.152 217 T HN -0.157 nan 8.240 nan 0.000 0.510 218 P HA -0.043 nan 4.420 nan 0.000 0.216 218 P C 1.646 178.940 177.300 -0.010 0.000 1.150 218 P CA 1.631 64.690 63.100 -0.068 0.000 0.843 218 P CB -0.259 31.373 31.700 -0.114 0.000 0.787 219 A N -0.231 122.588 122.820 -0.002 0.000 1.933 219 A HA -0.220 4.105 4.320 0.009 0.000 0.218 219 A C 1.975 179.578 177.584 0.032 0.000 1.175 219 A CA 2.011 54.067 52.037 0.031 0.000 0.628 219 A CB -1.363 17.652 19.000 0.025 0.000 0.814 219 A HN 0.095 nan 8.150 nan 0.000 0.444 220 D N 0.221 120.634 120.400 0.021 0.000 2.097 220 D HA -0.078 4.568 4.640 0.009 0.000 0.195 220 D C 2.271 178.574 176.300 0.006 0.000 0.989 220 D CA 1.602 55.612 54.000 0.018 0.000 0.827 220 D CB -0.510 40.306 40.800 0.028 0.000 0.966 220 D HN 0.418 nan 8.370 nan 0.000 0.456 221 A N 1.102 123.926 122.820 0.006 0.000 1.877 221 A HA -0.085 4.241 4.320 0.009 0.000 0.216 221 A C 2.330 179.890 177.584 -0.039 0.000 1.186 221 A CA 2.481 54.505 52.037 -0.021 0.000 0.620 221 A CB -0.812 18.180 19.000 -0.014 0.000 0.822 221 A HN 0.246 nan 8.150 nan 0.000 0.443 222 A N -0.555 122.277 122.820 0.019 0.000 1.902 222 A HA -0.023 4.303 4.320 0.009 0.000 0.217 222 A C 2.142 179.750 177.584 0.042 0.000 1.181 222 A CA 1.717 53.803 52.037 0.082 0.000 0.623 222 A CB -0.659 18.443 19.000 0.171 0.000 0.818 222 A HN 0.772 nan 8.150 nan 0.000 0.443 223 L N -0.861 120.384 121.223 0.037 0.000 2.012 223 L HA -0.195 4.150 4.340 0.009 0.000 0.210 223 L C 2.296 179.136 176.870 -0.050 0.000 1.073 223 L CA 2.175 57.026 54.840 0.017 0.000 0.748 223 L CB -0.483 41.584 42.059 0.015 0.000 0.891 223 L HN 0.294 nan 8.230 nan 0.000 0.431 224 M N -1.239 118.314 119.600 -0.080 0.000 2.117 224 M HA -0.187 4.298 4.480 0.009 0.000 0.262 224 M C 2.186 178.353 176.300 -0.222 0.000 1.065 224 M CA 1.611 56.841 55.300 -0.117 0.000 1.114 224 M CB -1.190 31.352 32.600 -0.096 0.000 1.361 224 M HN 0.311 nan 8.290 nan 0.000 0.408 225 M N -0.466 118.916 119.600 -0.365 0.000 2.117 225 M HA -0.171 4.314 4.480 0.009 0.000 0.262 225 M C 2.135 177.998 176.300 -0.727 0.000 1.065 225 M CA 1.520 56.385 55.300 -0.724 0.000 1.114 225 M CB -1.584 30.282 32.600 -1.223 0.000 1.361 225 M HN 0.271 nan 8.290 nan 0.000 0.408 226 Q N 0.942 120.505 119.800 -0.394 0.000 2.181 226 Q HA -0.054 4.292 4.340 0.009 0.000 0.205 226 Q C 1.718 177.694 176.000 -0.039 0.000 0.980 226 Q CA 1.419 57.202 55.803 -0.033 0.000 0.862 226 Q CB -0.421 28.404 28.738 0.145 0.000 0.905 226 Q HN 0.579 nan 8.270 nan 0.000 0.429 227 L N -1.542 119.634 121.223 -0.079 0.000 2.599 227 L HA 0.212 4.557 4.340 0.009 0.000 0.230 227 L C 1.050 177.883 176.870 -0.060 0.000 1.141 227 L CA 0.522 55.333 54.840 -0.048 0.000 0.877 227 L CB -0.091 41.944 42.059 -0.040 0.000 1.009 227 L HN 0.525 nan 8.230 nan 0.000 0.447 228 G N -0.467 108.267 108.800 -0.110 0.000 2.168 228 G HA2 -0.188 3.777 3.960 0.009 0.000 0.197 228 G HA3 -0.188 3.777 3.960 0.009 0.000 0.197 228 G C 0.373 175.203 174.900 -0.116 0.000 0.997 228 G CA -0.179 44.865 45.100 -0.093 0.000 0.658 228 G HN 0.424 nan 8.290 nan 0.000 0.513 229 A N 0.178 122.897 122.820 -0.167 0.000 2.466 229 A HA 0.518 4.843 4.320 0.009 0.000 0.238 229 A C 1.032 178.465 177.584 -0.252 0.000 1.074 229 A CA 0.790 52.722 52.037 -0.175 0.000 0.774 229 A CB 0.305 19.182 19.000 -0.205 0.000 1.015 229 A HN 0.170 nan 8.150 nan 0.000 0.498 230 D N 0.398 120.657 120.400 -0.235 0.000 2.340 230 D HA 0.327 4.973 4.640 0.009 0.000 0.220 230 D C 0.782 176.645 176.300 -0.729 0.000 1.039 230 D CA 1.565 55.399 54.000 -0.277 0.000 0.866 230 D CB 0.414 41.219 40.800 0.009 0.000 0.913 230 D HN 0.869 nan 8.370 nan 0.000 0.523 231 G N -0.864 107.243 108.800 -1.155 0.000 2.320 231 G HA2 0.307 4.272 3.960 0.009 0.000 0.297 231 G HA3 0.307 4.272 3.960 0.009 0.000 0.297 231 G C -1.936 172.209 174.900 -1.258 0.000 1.344 231 G CA -0.662 43.399 45.100 -1.731 0.000 0.851 231 G HN -0.049 nan 8.290 nan 0.000 0.567 232 V N 0.162 119.629 119.914 -0.744 0.000 2.686 232 V HA 0.623 4.748 4.120 0.009 0.000 0.306 232 V C -1.044 175.066 176.094 0.027 0.000 1.065 232 V CA -0.627 61.563 62.300 -0.183 0.000 0.894 232 V CB 1.666 33.409 31.823 -0.133 0.000 1.004 232 V HN 0.617 nan 8.190 nan 0.000 0.424 233 F N 4.279 124.343 119.950 0.190 0.000 2.408 233 F HA 0.689 5.221 4.527 0.009 0.000 0.344 233 F C 0.315 176.166 175.800 0.086 0.000 1.112 233 F CA -0.543 57.546 58.000 0.148 0.000 1.096 233 F CB 1.813 40.889 39.000 0.126 0.000 1.129 233 F HN 0.382 nan 8.300 nan 0.000 0.486 234 V N 0.465 120.524 119.914 0.241 0.000 2.864 234 V HA 0.984 5.109 4.120 0.009 0.000 0.314 234 V C -0.004 176.175 176.094 0.141 0.000 1.073 234 V CA -0.808 61.585 62.300 0.156 0.000 0.956 234 V CB 1.114 33.001 31.823 0.106 0.000 1.023 234 V HN 0.818 nan 8.190 nan 0.000 0.435 235 G N 0.765 109.620 108.800 0.092 0.000 2.568 235 G HA2 0.445 4.411 3.960 0.009 0.000 0.293 235 G HA3 0.445 4.411 3.960 0.009 0.000 0.293 235 G C 0.646 175.588 174.900 0.071 0.000 1.347 235 G CA 0.050 45.199 45.100 0.081 0.000 1.039 235 G HN 0.888 nan 8.290 nan 0.000 0.523 236 S N -0.450 115.305 115.700 0.091 0.000 2.474 236 S HA -0.069 4.407 4.470 0.009 0.000 0.235 236 S C 2.453 177.096 174.600 0.072 0.000 0.997 236 S CA 0.973 59.265 58.200 0.154 0.000 0.949 236 S CB -0.270 62.998 63.200 0.113 0.000 0.766 236 S HN 0.833 nan 8.310 nan 0.000 0.517 237 G N 2.067 110.841 108.800 -0.043 0.000 2.532 237 G HA2 -0.213 3.752 3.960 0.009 0.000 0.222 237 G HA3 -0.213 3.752 3.960 0.009 0.000 0.222 237 G C 1.220 175.874 174.900 -0.410 0.000 1.102 237 G CA 0.571 45.571 45.100 -0.166 0.000 0.742 237 G HN 0.513 nan 8.290 nan 0.000 0.577 238 I N -0.356 119.917 120.570 -0.495 0.000 2.194 238 I HA -0.180 3.995 4.170 0.009 0.000 0.246 238 I C 1.852 177.539 176.117 -0.717 0.000 1.093 238 I CA 1.154 61.955 61.300 -0.832 0.000 1.355 238 I CB -0.227 37.287 38.000 -0.809 0.000 1.046 238 I HN 0.123 nan 8.210 nan 0.000 0.413 239 F N 0.633 120.482 119.950 -0.169 0.000 2.773 239 F HA 0.064 4.596 4.527 0.009 0.000 0.304 239 F C 1.886 177.633 175.800 -0.089 0.000 1.129 239 F CA 0.394 58.337 58.000 -0.096 0.000 1.378 239 F CB -0.373 38.594 39.000 -0.056 0.000 1.095 239 F HN -0.105 nan 8.300 nan 0.000 0.565 240 K N -0.497 119.885 120.400 -0.029 0.000 2.374 240 K HA 0.091 4.416 4.320 0.009 0.000 0.196 240 K C 1.044 177.615 176.600 -0.049 0.000 1.023 240 K CA 0.017 56.288 56.287 -0.027 0.000 1.103 240 K CB 0.323 32.794 32.500 -0.049 0.000 0.848 240 K HN 0.071 nan 8.250 nan 0.000 0.528 241 S N 1.067 116.706 115.700 -0.102 0.000 2.592 241 S HA 0.000 4.476 4.470 0.009 0.000 0.271 241 S C 0.881 175.490 174.600 0.015 0.000 1.326 241 S CA -0.552 57.617 58.200 -0.052 0.000 1.024 241 S CB 0.825 63.972 63.200 -0.088 0.000 0.921 241 S HN 0.118 nan 8.310 nan 0.000 0.527 242 D N 1.391 121.818 120.400 0.044 0.000 2.172 242 D HA -0.144 4.502 4.640 0.009 0.000 0.196 242 D C 0.296 176.627 176.300 0.052 0.000 0.999 242 D CA 1.246 55.274 54.000 0.047 0.000 0.856 242 D CB -0.008 40.821 40.800 0.049 0.000 0.934 242 D HN 0.534 nan 8.370 nan 0.000 0.453 243 N N -0.889 117.851 118.700 0.066 0.000 2.707 243 N HA 0.121 4.867 4.740 0.009 0.000 0.249 243 N C -2.320 173.232 175.510 0.070 0.000 1.299 243 N CA -1.501 51.588 53.050 0.065 0.000 0.769 243 N CB 1.579 40.102 38.487 0.060 0.000 1.236 243 N HN -0.259 nan 8.380 nan 0.000 0.524 244 P HA -0.088 nan 4.420 nan 0.000 0.216 244 P C 1.123 178.404 177.300 -0.033 0.000 1.150 244 P CA 1.309 64.365 63.100 -0.073 0.000 0.843 244 P CB 0.360 32.013 31.700 -0.077 0.000 0.787 245 A N 0.101 122.944 122.820 0.038 0.000 1.883 245 A HA -0.265 4.061 4.320 0.009 0.000 0.217 245 A C 2.306 179.915 177.584 0.043 0.000 1.186 245 A CA 2.154 54.219 52.037 0.047 0.000 0.624 245 A CB -1.218 17.817 19.000 0.058 0.000 0.822 245 A HN 0.171 nan 8.150 nan 0.000 0.444 246 K N -1.766 118.664 120.400 0.051 0.000 2.062 246 K HA -0.097 4.229 4.320 0.009 0.000 0.205 246 K C 1.873 178.497 176.600 0.041 0.000 1.051 246 K CA 1.312 57.620 56.287 0.036 0.000 0.941 246 K CB -0.320 32.198 32.500 0.029 0.000 0.719 246 K HN 0.403 nan 8.250 nan 0.000 0.440 247 F N 1.231 121.142 119.950 -0.065 0.000 2.069 247 F HA -0.242 4.290 4.527 0.009 0.000 0.298 247 F C 2.188 177.931 175.800 -0.094 0.000 1.113 247 F CA 1.670 59.621 58.000 -0.082 0.000 1.214 247 F CB -0.228 38.703 39.000 -0.114 0.000 0.978 247 F HN 0.160 nan 8.300 nan 0.000 0.474 248 A N -0.075 122.844 122.820 0.165 0.000 1.883 248 A HA -0.241 4.085 4.320 0.009 0.000 0.217 248 A C 2.196 179.804 177.584 0.040 0.000 1.186 248 A CA 1.932 54.008 52.037 0.064 0.000 0.624 248 A CB -0.772 18.210 19.000 -0.030 0.000 0.822 248 A HN 0.408 nan 8.150 nan 0.000 0.444 249 K N -0.572 119.843 120.400 0.025 0.000 2.063 249 K HA -0.135 4.190 4.320 0.009 0.000 0.208 249 K C 2.321 178.914 176.600 -0.010 0.000 1.048 249 K CA 1.172 57.464 56.287 0.009 0.000 0.928 249 K CB -0.338 32.167 32.500 0.008 0.000 0.713 249 K HN 0.459 nan 8.250 nan 0.000 0.442 250 A N 1.513 124.306 122.820 -0.045 0.000 1.908 250 A HA -0.186 4.139 4.320 0.009 0.000 0.218 250 A C 1.997 179.537 177.584 -0.072 0.000 1.181 250 A CA 1.381 53.364 52.037 -0.090 0.000 0.627 250 A CB -0.485 18.395 19.000 -0.200 0.000 0.818 250 A HN 0.147 nan 8.150 nan 0.000 0.445 251 I N -0.143 120.397 120.570 -0.051 0.000 2.226 251 I HA -0.171 4.005 4.170 0.009 0.000 0.245 251 I C 2.542 178.653 176.117 -0.010 0.000 1.100 251 I CA 1.121 62.413 61.300 -0.012 0.000 1.374 251 I CB -1.460 36.577 38.000 0.062 0.000 1.057 251 I HN 0.139 nan 8.210 nan 0.000 0.413 252 V N 1.068 120.979 119.914 -0.005 0.000 2.287 252 V HA -0.273 3.852 4.120 0.009 0.000 0.248 252 V C 2.471 178.553 176.094 -0.020 0.000 1.053 252 V CA 1.835 64.127 62.300 -0.015 0.000 1.027 252 V CB -0.685 31.135 31.823 -0.005 0.000 0.646 252 V HN 0.438 nan 8.190 nan 0.000 0.447 253 E N 0.055 120.255 120.200 0.000 0.000 2.106 253 E HA -0.134 4.222 4.350 0.009 0.000 0.192 253 E C 2.293 178.920 176.600 0.046 0.000 0.984 253 E CA 1.156 57.578 56.400 0.038 0.000 0.806 253 E CB -0.310 29.428 29.700 0.062 0.000 0.750 253 E HN 0.605 nan 8.360 nan 0.000 0.458 254 A N 0.797 123.632 122.820 0.024 0.000 1.969 254 A HA -0.133 4.192 4.320 0.009 0.000 0.218 254 A C 2.295 179.917 177.584 0.064 0.000 1.169 254 A CA 1.544 53.608 52.037 0.044 0.000 0.635 254 A CB -0.573 18.438 19.000 0.019 0.000 0.810 254 A HN 0.140 nan 8.150 nan 0.000 0.445 255 T N -0.471 114.090 114.554 0.012 0.000 2.857 255 T HA -0.073 4.283 4.350 0.009 0.000 0.266 255 T C 2.002 176.722 174.700 0.033 0.000 1.048 255 T CA 1.806 63.898 62.100 -0.014 0.000 1.139 255 T CB -0.335 68.483 68.868 -0.083 0.000 0.874 255 T HN 0.540 nan 8.240 nan 0.000 0.455 256 T N 0.871 115.388 114.554 -0.060 0.000 2.732 256 T HA -0.064 4.292 4.350 0.009 0.000 0.261 256 T C 0.857 175.394 174.700 -0.273 0.000 1.040 256 T CA 0.910 62.883 62.100 -0.212 0.000 1.145 256 T CB -0.169 68.433 68.868 -0.442 0.000 0.866 256 T HN 0.386 nan 8.240 nan 0.000 0.427 257 H N 1.285 120.355 119.070 -0.000 0.000 2.452 257 H HA 0.234 4.795 4.556 0.010 0.000 0.240 257 H C 0.560 175.800 175.328 -0.148 0.000 1.498 257 H CA -0.855 55.120 56.048 -0.123 0.000 1.142 257 H CB -0.743 28.950 29.762 -0.115 0.000 1.599 257 H HN 0.506 nan 8.280 nan 0.000 0.527 258 F N -0.022 119.893 119.950 -0.058 0.000 2.802 258 F HA 0.043 4.576 4.527 0.010 0.000 0.300 258 F C 1.530 177.248 175.800 -0.136 0.000 1.168 258 F CA 0.531 58.489 58.000 -0.069 0.000 1.433 258 F CB -0.073 38.895 39.000 -0.054 0.000 1.115 258 F HN 0.046 nan 8.300 nan 0.000 0.582 259 T N -4.133 110.082 114.554 -0.565 0.000 3.044 259 T HA 0.106 4.462 4.350 0.009 0.000 0.260 259 T C 0.194 174.273 174.700 -1.035 0.000 1.019 259 T CA -0.249 61.392 62.100 -0.765 0.000 0.921 259 T CB -0.383 68.141 68.868 -0.572 0.000 1.053 259 T HN 0.168 nan 8.240 nan 0.000 0.533 260 D N 1.014 121.042 120.400 -0.621 0.000 2.494 260 D HA 0.195 4.841 4.640 0.009 0.000 0.217 260 D C 0.081 176.178 176.300 -0.339 0.000 1.153 260 D CA -0.830 52.905 54.000 -0.442 0.000 0.954 260 D CB 0.065 40.713 40.800 -0.254 0.000 1.034 260 D HN 0.248 nan 8.370 nan 0.000 0.518 261 Y N 2.117 122.397 120.300 -0.033 0.000 2.314 261 Y HA -0.032 4.523 4.550 0.009 0.000 0.293 261 Y C 2.285 178.169 175.900 -0.026 0.000 1.129 261 Y CA 0.546 58.634 58.100 -0.021 0.000 1.201 261 Y CB -0.077 38.373 38.460 -0.016 0.000 0.999 261 Y HN 0.253 nan 8.280 nan 0.000 0.541 262 K N -0.169 120.272 120.400 0.067 0.000 2.026 262 K HA -0.186 4.140 4.320 0.009 0.000 0.208 262 K C 2.049 178.644 176.600 -0.009 0.000 1.048 262 K CA 1.420 57.719 56.287 0.020 0.000 0.929 262 K CB -0.725 31.770 32.500 -0.009 0.000 0.713 262 K HN 0.238 nan 8.250 nan 0.000 0.439 263 L N 1.808 123.006 121.223 -0.042 0.000 2.012 263 L HA -0.139 4.206 4.340 0.009 0.000 0.210 263 L C 2.053 178.910 176.870 -0.022 0.000 1.073 263 L CA 1.539 56.348 54.840 -0.052 0.000 0.748 263 L CB -0.360 41.645 42.059 -0.090 0.000 0.891 263 L HN 0.104 nan 8.230 nan 0.000 0.431 264 I N -0.511 120.060 120.570 0.002 0.000 2.394 264 I HA -0.233 3.942 4.170 0.009 0.000 0.251 264 I C 2.589 178.716 176.117 0.017 0.000 1.136 264 I CA 0.917 62.230 61.300 0.023 0.000 1.425 264 I CB -0.684 37.362 38.000 0.075 0.000 1.079 264 I HN 0.356 nan 8.210 nan 0.000 0.425 265 A N 0.826 123.664 122.820 0.030 0.000 1.873 265 A HA -0.236 4.090 4.320 0.009 0.000 0.218 265 A C 2.258 179.836 177.584 -0.010 0.000 1.193 265 A CA 1.778 53.822 52.037 0.013 0.000 0.629 265 A CB -0.470 18.542 19.000 0.020 0.000 0.826 265 A HN 0.345 nan 8.150 nan 0.000 0.447 266 E N 0.122 120.312 120.200 -0.016 0.000 2.077 266 E HA -0.127 4.228 4.350 0.009 0.000 0.193 266 E C 2.048 178.623 176.600 -0.042 0.000 0.989 266 E CA 0.945 57.328 56.400 -0.027 0.000 0.800 266 E CB -0.557 29.126 29.700 -0.029 0.000 0.746 266 E HN 0.695 nan 8.360 nan 0.000 0.452 267 L N 0.953 122.148 121.223 -0.047 0.000 2.187 267 L HA -0.128 4.217 4.340 0.009 0.000 0.213 267 L C 2.078 178.881 176.870 -0.111 0.000 1.100 267 L CA 0.840 55.634 54.840 -0.077 0.000 0.765 267 L CB -0.292 41.726 42.059 -0.068 0.000 0.904 267 L HN -0.019 nan 8.230 nan 0.000 0.437 268 S N -1.060 114.592 115.700 -0.080 0.000 2.603 268 S HA 0.024 4.500 4.470 0.009 0.000 0.220 268 S C 0.591 175.145 174.600 -0.077 0.000 0.967 268 S CA 0.336 58.484 58.200 -0.087 0.000 0.920 268 S CB -0.114 63.058 63.200 -0.047 0.000 0.773 268 S HN 0.322 nan 8.310 nan 0.000 0.529 269 K N 2.271 122.632 120.400 -0.065 0.000 2.297 269 K HA 0.444 4.770 4.320 0.009 0.000 0.286 269 K C 0.398 176.969 176.600 -0.049 0.000 1.053 269 K CA 0.451 56.711 56.287 -0.045 0.000 0.940 269 K CB 0.360 32.841 32.500 -0.032 0.000 1.019 269 K HN 0.178 nan 8.250 nan 0.000 0.475 270 E N 1.834 122.018 120.200 -0.027 0.000 2.326 270 E HA -0.143 4.213 4.350 0.009 0.000 0.195 270 E C -0.924 175.678 176.600 0.002 0.000 1.367 270 E CA 0.470 56.867 56.400 -0.005 0.000 0.666 270 E CB -1.975 27.723 29.700 -0.003 0.000 1.147 270 E HN 0.295 nan 8.360 nan 0.000 0.384 271 L N 0.000 121.234 121.223 0.018 0.000 2.949 271 L HA 0.000 4.346 4.340 0.009 0.000 0.249 271 L CA 0.000 54.893 54.840 0.088 0.000 0.813 271 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502