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 2er9_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.667 174.600 0.112 0.000 1.055 -2 S CA 0.000 58.236 58.200 0.060 0.000 1.107 -2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 -1 T N 0.742 115.365 114.554 0.114 0.000 2.831 -1 T HA 0.994 5.327 4.350 -0.028 0.000 0.287 -1 T C 0.238 175.087 174.700 0.248 0.000 1.070 -1 T CA -0.644 61.584 62.100 0.214 0.000 1.010 -1 T CB 1.400 70.305 68.868 0.062 0.000 1.264 -1 T HN 1.846 nan 8.240 nan 0.000 0.532 0 G N 0.057 109.099 108.800 0.404 0.000 2.761 0 G HA2 0.542 4.485 3.960 -0.028 0.000 0.296 0 G HA3 0.542 4.485 3.960 -0.028 0.000 0.296 0 G C -1.371 173.858 174.900 0.549 0.000 1.416 0 G CA -0.857 44.481 45.100 0.398 0.000 1.105 0 G HN 0.906 nan 8.290 nan 0.000 0.565 1 S N -0.215 115.728 115.700 0.406 0.000 2.594 1 S HA 0.867 5.320 4.470 -0.028 0.000 0.296 1 S C -0.192 174.561 174.600 0.255 0.000 1.124 1 S CA -0.524 57.901 58.200 0.376 0.000 1.011 1 S CB 1.938 65.366 63.200 0.380 0.000 1.016 1 S HN 1.696 nan 8.310 nan 0.000 0.485 2 A N 2.062 125.026 122.820 0.239 0.000 2.393 2 A HA 0.786 5.089 4.320 -0.028 0.000 0.306 2 A C -0.048 177.589 177.584 0.088 0.000 1.050 2 A CA -0.762 51.356 52.037 0.135 0.000 0.724 2 A CB 0.980 20.040 19.000 0.101 0.000 1.248 2 A HN 0.597 nan 8.150 nan 0.000 0.424 3 T N 2.121 116.703 114.554 0.047 0.000 2.834 3 T HA 0.345 4.678 4.350 -0.028 0.000 0.298 3 T C 0.424 175.122 174.700 -0.004 0.000 0.966 3 T CA 0.861 62.974 62.100 0.021 0.000 1.141 3 T CB 0.276 69.157 68.868 0.022 0.000 0.905 3 T HN 0.686 nan 8.240 nan 0.000 0.535 4 T N 3.363 117.916 114.554 -0.002 0.000 2.829 4 T HA 0.514 4.848 4.350 -0.028 0.000 0.282 4 T C -0.404 174.355 174.700 0.097 0.000 0.990 4 T CA -0.452 61.666 62.100 0.028 0.000 1.028 4 T CB 0.619 69.521 68.868 0.058 0.000 0.951 4 T HN 0.555 nan 8.240 nan 0.000 0.460 5 T N 7.259 121.885 114.554 0.120 0.000 2.881 5 T HA 0.532 4.865 4.350 -0.028 0.000 0.290 5 T C -2.724 172.000 174.700 0.040 0.000 1.000 5 T CA -1.092 61.063 62.100 0.092 0.000 0.978 5 T CB 1.767 70.645 68.868 0.018 0.000 0.997 5 T HN 0.403 nan 8.240 nan 0.000 0.443 6 P HA 0.179 nan 4.420 nan 0.000 0.267 6 P C 0.920 178.091 177.300 -0.215 0.000 1.200 6 P CA -0.325 62.545 63.100 -0.384 0.000 0.772 6 P CB 0.372 31.841 31.700 -0.384 0.000 0.855 7 I N -1.100 119.339 120.570 -0.217 0.000 3.603 7 I HA 0.168 4.322 4.170 -0.028 0.000 0.297 7 I C -0.246 175.802 176.117 -0.116 0.000 1.269 7 I CA 0.304 61.529 61.300 -0.124 0.000 1.361 7 I CB -0.310 37.638 38.000 -0.087 0.000 1.063 7 I HN 0.178 nan 8.210 nan 0.000 0.448 8 D N -0.346 119.968 120.400 -0.145 0.000 2.626 8 D HA 0.189 4.813 4.640 -0.028 0.000 0.278 8 D C 0.446 176.638 176.300 -0.181 0.000 1.211 8 D CA -0.115 53.807 54.000 -0.130 0.000 0.903 8 D CB 0.959 41.707 40.800 -0.087 0.000 1.408 8 D HN -0.048 nan 8.370 nan 0.000 0.454 9 S N -0.841 114.739 115.700 -0.201 0.000 2.561 9 S HA 0.032 4.485 4.470 -0.028 0.000 0.225 9 S C 1.390 175.759 174.600 -0.384 0.000 0.977 9 S CA -0.055 57.936 58.200 -0.347 0.000 0.926 9 S CB -0.425 62.586 63.200 -0.316 0.000 0.769 9 S HN 0.504 nan 8.310 nan 0.000 0.533 10 L N 0.800 121.918 121.223 -0.175 0.000 2.529 10 L HA 0.125 4.448 4.340 -0.028 0.000 0.223 10 L C -0.231 176.632 176.870 -0.012 0.000 1.113 10 L CA 0.253 55.053 54.840 -0.067 0.000 0.861 10 L CB -0.574 41.536 42.059 0.085 0.000 1.012 10 L HN 0.191 nan 8.230 nan 0.000 0.461 11 D N 0.546 120.899 120.400 -0.078 0.000 2.699 11 D HA -0.201 4.422 4.640 -0.028 0.000 0.239 11 D C 0.682 176.983 176.300 0.003 0.000 1.136 11 D CA 0.661 54.570 54.000 -0.151 0.000 0.668 11 D CB -0.872 39.924 40.800 -0.007 0.000 1.060 11 D HN 0.300 nan 8.370 nan 0.000 0.429 12 D N -0.731 119.687 120.400 0.030 0.000 2.219 12 D HA 0.091 4.714 4.640 -0.028 0.000 0.205 12 D C 1.060 177.407 176.300 0.080 0.000 0.970 12 D CA 1.644 55.723 54.000 0.131 0.000 0.851 12 D CB 0.389 41.237 40.800 0.080 0.000 0.943 12 D HN 0.554 nan 8.370 nan 0.000 0.488 13 A N -0.838 121.942 122.820 -0.067 0.000 2.586 13 A HA 0.569 4.872 4.320 -0.028 0.000 0.290 13 A C -1.943 175.498 177.584 -0.239 0.000 1.086 13 A CA -0.701 51.339 52.037 0.004 0.000 0.665 13 A CB 0.799 19.842 19.000 0.073 0.000 1.279 13 A HN 0.008 nan 8.150 nan 0.000 0.423 14 Y N -0.300 120.046 120.300 0.077 0.000 2.425 14 Y HA 0.663 5.196 4.550 -0.029 0.000 0.344 14 Y C 0.132 176.044 175.900 0.021 0.000 0.969 14 Y CA -0.583 57.548 58.100 0.052 0.000 1.052 14 Y CB 2.071 40.578 38.460 0.078 0.000 1.215 14 Y HN 0.734 nan 8.280 nan 0.000 0.451 15 I N -0.501 120.131 120.570 0.104 0.000 2.509 15 I HA 0.837 4.990 4.170 -0.028 0.000 0.293 15 I C -0.935 175.146 176.117 -0.061 0.000 1.020 15 I CA -0.663 60.642 61.300 0.009 0.000 1.088 15 I CB 2.338 40.332 38.000 -0.009 0.000 1.267 15 I HN 0.423 nan 8.210 nan 0.000 0.430 16 T N 5.275 119.720 114.554 -0.181 0.000 2.861 16 T HA 0.514 4.847 4.350 -0.028 0.000 0.287 16 T C -2.782 171.825 174.700 -0.154 0.000 1.003 16 T CA -1.272 60.656 62.100 -0.287 0.000 0.977 16 T CB 1.887 70.241 68.868 -0.857 0.000 0.996 16 T HN 0.496 nan 8.240 nan 0.000 0.448 17 P HA 0.380 nan 4.420 nan 0.000 0.281 17 P C -0.816 176.461 177.300 -0.039 0.000 1.252 17 P CA -0.401 62.671 63.100 -0.047 0.000 0.778 17 P CB 1.296 32.978 31.700 -0.029 0.000 0.895 18 V N 3.494 123.385 119.914 -0.040 0.000 2.914 18 V HA 0.434 4.537 4.120 -0.028 0.000 0.314 18 V C -1.079 174.975 176.094 -0.066 0.000 1.084 18 V CA -0.771 61.488 62.300 -0.069 0.000 0.963 18 V CB 2.387 34.136 31.823 -0.123 0.000 1.025 18 V HN 0.331 nan 8.190 nan 0.000 0.432 19 Q N 4.506 124.268 119.800 -0.063 0.000 2.325 19 Q HA 0.692 5.015 4.340 -0.028 0.000 0.262 19 Q C -1.044 174.926 176.000 -0.050 0.000 0.968 19 Q CA 0.106 55.889 55.803 -0.034 0.000 0.877 19 Q CB 1.749 30.483 28.738 -0.007 0.000 1.253 19 Q HN 0.730 nan 8.270 nan 0.000 0.448 20 I N 1.884 122.427 120.570 -0.045 0.000 2.465 20 I HA 0.828 4.982 4.170 -0.028 0.000 0.291 20 I C 0.395 176.537 176.117 0.041 0.000 1.014 20 I CA -0.649 60.605 61.300 -0.077 0.000 1.093 20 I CB 1.939 39.782 38.000 -0.262 0.000 1.267 20 I HN 0.693 nan 8.210 nan 0.000 0.431 21 G N 3.943 112.782 108.800 0.065 0.000 2.655 21 G HA2 -0.057 3.886 3.960 -0.028 0.000 0.680 21 G HA3 -0.057 3.886 3.960 -0.028 0.000 0.680 21 G C -0.784 174.163 174.900 0.078 0.000 1.302 21 G CA -0.877 44.303 45.100 0.134 0.000 0.872 21 G HN 0.619 nan 8.290 nan 0.000 0.540 22 T N 2.715 117.310 114.554 0.068 0.000 3.011 22 T HA 0.688 5.021 4.350 -0.028 0.000 0.303 22 T C -2.371 172.349 174.700 0.034 0.000 0.997 22 T CA -0.490 61.637 62.100 0.045 0.000 1.007 22 T CB 2.842 71.732 68.868 0.038 0.000 1.017 22 T HN 0.681 nan 8.240 nan 0.000 0.443 23 P HA 0.420 nan 4.420 nan 0.000 0.277 23 P C -0.512 176.811 177.300 0.038 0.000 1.276 23 P CA -0.580 62.537 63.100 0.028 0.000 0.788 23 P CB 0.530 32.242 31.700 0.021 0.000 1.114 24 A N 0.765 123.605 122.820 0.034 0.000 2.488 24 A HA 0.140 4.443 4.320 -0.028 0.000 0.249 24 A C 0.188 177.798 177.584 0.044 0.000 1.083 24 A CA -0.049 52.011 52.037 0.038 0.000 0.768 24 A CB -0.569 18.447 19.000 0.025 0.000 1.017 24 A HN 0.466 nan 8.150 nan 0.000 0.496 25 Q N 1.628 121.466 119.800 0.063 0.000 2.347 25 Q HA 0.381 4.704 4.340 -0.028 0.000 0.262 25 Q C -0.862 175.163 176.000 0.042 0.000 0.980 25 Q CA -0.328 55.518 55.803 0.072 0.000 0.867 25 Q CB 1.598 30.420 28.738 0.139 0.000 1.242 25 Q HN 0.657 nan 8.270 nan 0.000 0.453 26 T N 3.748 118.318 114.554 0.026 0.000 2.728 26 T HA 0.413 4.747 4.350 -0.028 0.000 0.296 26 T C -0.489 174.213 174.700 0.003 0.000 0.940 26 T CA -0.319 61.783 62.100 0.005 0.000 1.013 26 T CB 0.173 69.043 68.868 0.002 0.000 0.912 26 T HN 0.232 nan 8.240 nan 0.000 0.484 27 L N 3.937 125.151 121.223 -0.015 0.000 2.342 27 L HA 0.433 4.756 4.340 -0.028 0.000 0.271 27 L C 0.279 177.130 176.870 -0.032 0.000 1.008 27 L CA -0.495 54.335 54.840 -0.016 0.000 0.818 27 L CB 1.736 43.785 42.059 -0.017 0.000 1.296 27 L HN 0.559 nan 8.230 nan 0.000 0.427 28 N N 2.684 121.365 118.700 -0.030 0.000 2.426 28 N HA 0.574 5.297 4.740 -0.028 0.000 0.257 28 N C -1.254 174.235 175.510 -0.036 0.000 1.002 28 N CA -0.415 52.615 53.050 -0.034 0.000 0.942 28 N CB 0.875 39.342 38.487 -0.033 0.000 1.112 28 N HN 0.318 nan 8.380 nan 0.000 0.499 29 L N 0.922 122.138 121.223 -0.013 0.000 2.319 29 L HA 0.394 4.717 4.340 -0.028 0.000 0.267 29 L C -0.347 176.574 176.870 0.085 0.000 1.011 29 L CA -0.939 53.894 54.840 -0.012 0.000 0.818 29 L CB 1.770 43.814 42.059 -0.026 0.000 1.316 29 L HN 0.440 nan 8.230 nan 0.000 0.432 30 D N 1.816 122.240 120.400 0.041 0.000 2.456 30 D HA 0.200 4.823 4.640 -0.028 0.000 0.219 30 D C -0.522 175.871 176.300 0.156 0.000 1.126 30 D CA -0.263 53.799 54.000 0.102 0.000 0.890 30 D CB 0.205 41.027 40.800 0.037 0.000 1.025 30 D HN 0.147 nan 8.370 nan 0.000 0.511 31 F N 2.523 122.364 119.950 -0.181 0.000 2.538 31 F HA 0.012 4.522 4.527 -0.028 0.000 0.382 31 F C 1.026 176.718 175.800 -0.181 0.000 1.069 31 F CA -0.216 57.601 58.000 -0.304 0.000 1.138 31 F CB 0.565 39.178 39.000 -0.646 0.000 1.068 31 F HN 0.239 nan 8.300 nan 0.000 0.556 32 D N 3.088 123.447 120.400 -0.070 0.000 2.446 32 D HA 0.088 4.711 4.640 -0.028 0.000 0.251 32 D C 0.827 177.164 176.300 0.061 0.000 1.137 32 D CA -0.477 53.554 54.000 0.051 0.000 0.890 32 D CB 0.993 41.839 40.800 0.076 0.000 1.071 32 D HN 0.494 nan 8.370 nan 0.000 0.528 33 T N -0.110 114.495 114.554 0.085 0.000 3.215 33 T HA 0.144 4.477 4.350 -0.028 0.000 0.254 33 T C 1.370 176.305 174.700 0.392 0.000 1.149 33 T CA 0.161 62.339 62.100 0.131 0.000 1.042 33 T CB 0.180 69.031 68.868 -0.029 0.000 0.966 33 T HN 0.301 nan 8.240 nan 0.000 0.534 34 G N 0.654 109.677 108.800 0.373 0.000 3.453 34 G HA2 0.472 4.415 3.960 -0.028 0.000 0.263 34 G HA3 0.472 4.415 3.960 -0.028 0.000 0.263 34 G C 0.238 175.471 174.900 0.556 0.000 1.060 34 G CA 0.069 45.481 45.100 0.520 0.000 0.793 34 G HN 0.710 nan 8.290 nan 0.000 0.532 35 S N -1.755 114.187 115.700 0.403 0.000 2.840 35 S HA 0.722 5.175 4.470 -0.028 0.000 0.307 35 S C 0.039 174.765 174.600 0.210 0.000 1.180 35 S CA -0.268 58.141 58.200 0.348 0.000 0.846 35 S CB 1.875 65.347 63.200 0.453 0.000 1.233 35 S HN -0.054 nan 8.310 nan 0.000 0.548 36 S N -0.120 115.675 115.700 0.158 0.000 2.993 36 S HA 0.382 4.835 4.470 -0.028 0.000 0.257 36 S C -1.543 173.081 174.600 0.041 0.000 0.997 36 S CA -0.339 57.911 58.200 0.085 0.000 1.191 36 S CB 0.077 63.324 63.200 0.078 0.000 1.143 36 S HN 0.683 nan 8.310 nan 0.000 0.655 37 D N 1.579 122.011 120.400 0.053 0.000 2.391 37 D HA 0.363 4.986 4.640 -0.028 0.000 0.245 37 D C -0.905 175.348 176.300 -0.077 0.000 1.069 37 D CA -0.279 53.714 54.000 -0.011 0.000 0.831 37 D CB 1.427 42.246 40.800 0.033 0.000 1.204 37 D HN 0.098 nan 8.370 nan 0.000 0.503 38 L N 5.019 126.141 121.223 -0.168 0.000 2.312 38 L HA 0.372 4.695 4.340 -0.028 0.000 0.287 38 L C -0.818 175.902 176.870 -0.249 0.000 1.091 38 L CA -0.471 54.223 54.840 -0.242 0.000 0.846 38 L CB -0.100 41.822 42.059 -0.228 0.000 1.219 38 L HN 0.441 nan 8.230 nan 0.000 0.439 39 W N 6.149 127.223 121.300 -0.377 0.000 2.844 39 W HA 0.718 5.362 4.660 -0.027 0.000 0.340 39 W C -1.830 174.564 176.519 -0.209 0.000 1.093 39 W CA -1.070 56.015 57.345 -0.435 0.000 1.212 39 W CB 1.100 30.093 29.460 -0.778 0.000 1.422 39 W HN 0.237 nan 8.180 nan 0.000 0.515 40 V N 0.094 120.170 119.914 0.270 0.000 2.971 40 V HA 0.544 4.647 4.120 -0.028 0.000 0.309 40 V C -0.754 175.578 176.094 0.395 0.000 1.130 40 V CA -1.266 61.145 62.300 0.184 0.000 0.964 40 V CB 1.644 33.490 31.823 0.040 0.000 1.029 40 V HN 0.538 nan 8.190 nan 0.000 0.427 41 F N 2.814 122.930 119.950 0.277 0.000 2.553 41 F HA 0.568 5.078 4.527 -0.028 0.000 0.356 41 F C 1.194 177.129 175.800 0.226 0.000 1.142 41 F CA 1.808 59.966 58.000 0.264 0.000 1.322 41 F CB 1.223 40.337 39.000 0.190 0.000 1.126 41 F HN 1.059 nan 8.300 nan 0.000 0.599 42 S N -0.591 115.310 115.700 0.336 0.000 2.688 42 S HA 0.312 4.766 4.470 -0.028 0.000 0.275 42 S C 0.409 175.085 174.600 0.126 0.000 1.175 42 S CA -0.183 58.148 58.200 0.219 0.000 0.818 42 S CB 0.923 64.257 63.200 0.224 0.000 1.157 42 S HN 0.572 nan 8.310 nan 0.000 0.482 43 S N -0.076 115.635 115.700 0.019 0.000 2.500 43 S HA -0.021 4.432 4.470 -0.028 0.000 0.239 43 S C 0.890 175.509 174.600 0.032 0.000 0.989 43 S CA 1.144 59.344 58.200 -0.001 0.000 0.951 43 S CB -0.722 62.436 63.200 -0.070 0.000 0.759 43 S HN 0.756 nan 8.310 nan 0.000 0.523 44 E N 0.808 121.043 120.200 0.059 0.000 2.431 44 E HA 0.098 4.432 4.350 -0.028 0.000 0.200 44 E C -0.180 176.459 176.600 0.064 0.000 0.995 44 E CA 0.005 56.446 56.400 0.069 0.000 0.915 44 E CB 0.167 29.930 29.700 0.105 0.000 0.930 44 E HN 0.365 nan 8.360 nan 0.000 0.496 45 T N 2.383 116.987 114.554 0.083 0.000 2.908 45 T HA -0.004 4.329 4.350 -0.028 0.000 0.301 45 T C 0.254 175.001 174.700 0.079 0.000 1.019 45 T CA 0.276 62.417 62.100 0.069 0.000 1.152 45 T CB 0.758 69.707 68.868 0.136 0.000 0.966 45 T HN -0.030 nan 8.240 nan 0.000 0.540 46 T N 3.505 118.088 114.554 0.049 0.000 2.831 46 T HA 0.164 4.497 4.350 -0.028 0.000 0.291 46 T C 1.591 176.342 174.700 0.086 0.000 0.981 46 T CA -0.058 62.072 62.100 0.050 0.000 1.174 46 T CB 0.432 69.317 68.868 0.027 0.000 0.929 46 T HN 0.714 nan 8.240 nan 0.000 0.532 47 A N 3.337 126.200 122.820 0.072 0.000 2.178 47 A HA -0.036 4.267 4.320 -0.028 0.000 0.218 47 A C 2.278 179.907 177.584 0.075 0.000 1.157 47 A CA 1.368 53.451 52.037 0.077 0.000 0.689 47 A CB -0.372 18.660 19.000 0.053 0.000 0.787 47 A HN 0.769 nan 8.150 nan 0.000 0.465 48 S N -1.086 114.656 115.700 0.070 0.000 2.577 48 S HA 0.135 4.588 4.470 -0.028 0.000 0.219 48 S C 0.710 175.364 174.600 0.089 0.000 0.962 48 S CA 0.367 58.606 58.200 0.064 0.000 0.921 48 S CB -0.167 63.060 63.200 0.045 0.000 0.789 48 S HN 0.606 nan 8.310 nan 0.000 0.497 49 E N 0.470 120.747 120.200 0.129 0.000 2.676 49 E HA 0.200 4.533 4.350 -0.028 0.000 0.225 49 E C -0.381 176.414 176.600 0.325 0.000 0.944 49 E CA -0.039 56.477 56.400 0.194 0.000 1.156 49 E CB 1.621 31.422 29.700 0.168 0.000 1.117 49 E HN 0.413 nan 8.360 nan 0.000 0.523 50 V N 0.241 120.304 119.914 0.248 0.000 2.448 50 V HA 0.465 4.568 4.120 -0.028 0.000 0.295 50 V C -1.254 174.879 176.094 0.064 0.000 1.025 50 V CA -0.464 61.957 62.300 0.202 0.000 0.859 50 V CB 1.854 33.829 31.823 0.254 0.000 0.988 50 V HN -0.105 nan 8.190 nan 0.000 0.431 51 D N 4.296 124.687 120.400 -0.015 0.000 2.886 51 D HA 0.523 5.146 4.640 -0.028 0.000 0.355 51 D C 1.008 177.272 176.300 -0.060 0.000 1.274 51 D CA 0.843 54.831 54.000 -0.019 0.000 0.836 51 D CB 0.676 41.474 40.800 -0.004 0.000 1.109 51 D HN 1.309 nan 8.370 nan 0.000 0.488 52 G N 1.030 109.789 108.800 -0.069 0.000 2.179 52 G HA2 -0.267 3.676 3.960 -0.028 0.000 0.220 52 G HA3 -0.267 3.676 3.960 -0.028 0.000 0.220 52 G C 0.472 175.306 174.900 -0.110 0.000 0.990 52 G CA -0.409 44.650 45.100 -0.069 0.000 0.646 52 G HN 0.346 nan 8.290 nan 0.000 0.517 53 Q N 0.832 120.515 119.800 -0.196 0.000 2.354 53 Q HA 0.593 4.916 4.340 -0.028 0.000 0.244 53 Q C 0.431 176.344 176.000 -0.144 0.000 0.969 53 Q CA 0.470 56.111 55.803 -0.270 0.000 0.885 53 Q CB 0.815 29.141 28.738 -0.688 0.000 1.241 53 Q HN 0.170 nan 8.270 nan 0.000 0.461 54 T N 2.644 117.147 114.554 -0.086 0.000 2.780 54 T HA 0.463 4.796 4.350 -0.028 0.000 0.294 54 T C 0.007 174.743 174.700 0.060 0.000 0.949 54 T CA -0.452 61.642 62.100 -0.009 0.000 1.074 54 T CB -0.069 68.800 68.868 0.001 0.000 0.910 54 T HN 0.444 nan 8.240 nan 0.000 0.501 55 I N 1.194 121.821 120.570 0.094 0.000 2.498 55 I HA 0.571 4.724 4.170 -0.028 0.000 0.301 55 I C -0.456 175.761 176.117 0.167 0.000 0.984 55 I CA -1.390 60.015 61.300 0.175 0.000 1.204 55 I CB 1.090 39.184 38.000 0.156 0.000 1.362 55 I HN 0.572 nan 8.210 nan 0.000 0.471 56 Y N 3.896 124.234 120.300 0.063 0.000 2.365 56 Y HA 0.381 4.914 4.550 -0.028 0.000 0.340 56 Y C -0.450 175.435 175.900 -0.025 0.000 1.016 56 Y CA -0.210 57.894 58.100 0.007 0.000 1.196 56 Y CB 1.076 39.537 38.460 0.002 0.000 1.167 56 Y HN 0.645 nan 8.280 nan 0.000 0.509 57 T N 9.849 124.117 114.554 -0.477 0.000 2.853 57 T HA 0.197 4.530 4.350 -0.028 0.000 0.317 57 T C -1.981 172.274 174.700 -0.742 0.000 1.059 57 T CA -1.364 60.450 62.100 -0.478 0.000 0.954 57 T CB 1.138 69.877 68.868 -0.215 0.000 0.994 57 T HN 0.556 nan 8.240 nan 0.000 0.479 58 P HA -0.072 nan 4.420 nan 0.000 0.223 58 P C 1.697 178.759 177.300 -0.396 0.000 1.151 58 P CA 0.629 63.181 63.100 -0.912 0.000 0.787 58 P CB 0.093 31.093 31.700 -1.167 0.000 0.788 59 S N -0.087 115.442 115.700 -0.284 0.000 2.474 59 S HA -0.061 4.392 4.470 -0.028 0.000 0.235 59 S C 1.611 176.151 174.600 -0.099 0.000 0.997 59 S CA 0.784 58.905 58.200 -0.132 0.000 0.949 59 S CB -0.802 62.347 63.200 -0.085 0.000 0.766 59 S HN 0.195 nan 8.310 nan 0.000 0.517 60 K N 1.021 121.347 120.400 -0.124 0.000 2.404 60 K HA 0.258 4.562 4.320 -0.028 0.000 0.194 60 K C 0.326 176.900 176.600 -0.044 0.000 1.023 60 K CA -0.018 56.227 56.287 -0.070 0.000 1.094 60 K CB 0.362 32.822 32.500 -0.066 0.000 0.841 60 K HN 0.273 nan 8.250 nan 0.000 0.523 61 S N 1.538 117.205 115.700 -0.054 0.000 2.457 61 S HA 0.079 4.533 4.470 -0.028 0.000 0.289 61 S C 0.531 175.145 174.600 0.023 0.000 1.163 61 S CA -0.749 57.458 58.200 0.012 0.000 1.078 61 S CB 0.916 64.158 63.200 0.070 0.000 0.987 61 S HN 0.301 nan 8.310 nan 0.000 0.482 62 T N 2.581 117.153 114.554 0.031 0.000 3.467 62 T HA 0.580 4.913 4.350 -0.028 0.000 0.232 62 T C 0.502 175.228 174.700 0.044 0.000 0.876 62 T CA 0.110 62.229 62.100 0.032 0.000 0.939 62 T CB -1.286 67.597 68.868 0.024 0.000 1.165 62 T HN 1.592 nan 8.240 nan 0.000 0.615 63 A N 0.193 123.079 122.820 0.111 0.000 2.435 63 A HA 0.175 4.479 4.320 -0.028 0.000 0.686 63 A C -0.206 177.500 177.584 0.204 0.000 0.139 63 A CA -0.087 52.055 52.037 0.174 0.000 0.030 63 A CB -1.053 18.024 19.000 0.129 0.000 3.973 63 A HN 0.845 nan 8.150 nan 0.000 0.548 64 K N 1.738 122.304 120.400 0.277 0.000 2.513 64 K HA 0.670 4.974 4.320 -0.028 0.000 0.251 64 K C -0.617 176.082 176.600 0.165 0.000 0.939 64 K CA -0.660 55.750 56.287 0.205 0.000 0.793 64 K CB 1.332 33.894 32.500 0.104 0.000 1.241 64 K HN 1.070 nan 8.250 nan 0.000 0.431 65 L N 4.131 125.355 121.223 0.002 0.000 2.513 65 L HA 0.095 4.418 4.340 -0.028 0.000 0.272 65 L C -0.161 176.602 176.870 -0.179 0.000 1.187 65 L CA -0.385 54.252 54.840 -0.339 0.000 0.895 65 L CB 0.267 42.175 42.059 -0.252 0.000 1.147 65 L HN 0.536 nan 8.230 nan 0.000 0.483 66 L N 5.673 126.776 121.223 -0.200 0.000 2.404 66 L HA 0.080 4.403 4.340 -0.028 0.000 0.277 66 L C 0.594 177.404 176.870 -0.101 0.000 1.184 66 L CA 0.202 54.981 54.840 -0.101 0.000 1.013 66 L CB -0.263 41.758 42.059 -0.063 0.000 1.318 66 L HN 0.679 nan 8.230 nan 0.000 0.435 67 S N 1.828 117.480 115.700 -0.081 0.000 2.558 67 S HA 0.368 4.821 4.470 -0.028 0.000 0.293 67 S C 1.420 175.993 174.600 -0.045 0.000 1.292 67 S CA 0.079 58.239 58.200 -0.065 0.000 1.063 67 S CB 0.569 63.741 63.200 -0.046 0.000 0.831 67 S HN 1.234 nan 8.310 nan 0.000 0.499 68 G N 2.199 110.974 108.800 -0.041 0.000 2.328 68 G HA2 -0.168 3.775 3.960 -0.028 0.000 0.256 68 G HA3 -0.168 3.775 3.960 -0.028 0.000 0.256 68 G C 0.418 175.307 174.900 -0.018 0.000 1.014 68 G CA 0.152 45.236 45.100 -0.027 0.000 0.620 68 G HN 1.884 nan 8.290 nan 0.000 0.530 69 A N -0.133 122.677 122.820 -0.017 0.000 2.462 69 A HA 0.653 4.956 4.320 -0.028 0.000 0.243 69 A C 0.476 178.084 177.584 0.041 0.000 1.076 69 A CA 1.678 53.721 52.037 0.009 0.000 0.773 69 A CB 0.597 19.599 19.000 0.004 0.000 1.010 69 A HN 1.190 nan 8.150 nan 0.000 0.493 70 T N 3.242 117.844 114.554 0.081 0.000 2.932 70 T HA 0.614 4.947 4.350 -0.028 0.000 0.318 70 T C -1.623 173.186 174.700 0.182 0.000 1.265 70 T CA -0.380 61.775 62.100 0.091 0.000 1.036 70 T CB 0.726 69.599 68.868 0.008 0.000 1.209 70 T HN 1.035 nan 8.240 nan 0.000 0.484 71 W N 1.828 123.096 121.300 -0.052 0.000 3.032 71 W HA 0.821 5.464 4.660 -0.028 0.000 0.335 71 W C -1.623 174.837 176.519 -0.097 0.000 1.154 71 W CA -1.101 56.206 57.345 -0.064 0.000 1.204 71 W CB 1.035 30.464 29.460 -0.052 0.000 1.416 71 W HN 0.681 nan 8.180 nan 0.000 0.521 72 S N 3.256 118.956 115.700 0.000 0.000 2.668 72 S HA 0.618 5.071 4.470 -0.028 0.000 0.277 72 S C -1.644 172.944 174.600 -0.020 0.000 1.170 72 S CA -0.528 57.555 58.200 -0.196 0.000 0.994 72 S CB 1.079 64.160 63.200 -0.198 0.000 1.051 72 S HN 0.535 nan 8.310 nan 0.000 0.484 73 I N 3.203 123.748 120.570 -0.042 0.000 2.646 73 I HA 0.725 4.879 4.170 -0.028 0.000 0.299 73 I C -0.676 175.314 176.117 -0.211 0.000 1.036 73 I CA -0.191 61.061 61.300 -0.080 0.000 1.074 73 I CB 2.188 40.171 38.000 -0.028 0.000 1.258 73 I HN 0.586 nan 8.210 nan 0.000 0.430 74 S N 4.429 119.946 115.700 -0.304 0.000 2.614 74 S HA 0.573 5.027 4.470 -0.028 0.000 0.288 74 S C -1.260 173.181 174.600 -0.265 0.000 1.137 74 S CA -0.330 57.756 58.200 -0.190 0.000 0.992 74 S CB 0.796 63.959 63.200 -0.062 0.000 1.026 74 S HN 0.431 nan 8.310 nan 0.000 0.486 75 Y N 0.846 121.253 120.300 0.178 0.000 2.458 75 Y HA 0.456 4.990 4.550 -0.028 0.000 0.322 75 Y C 1.776 177.742 175.900 0.111 0.000 1.259 75 Y CA -0.400 57.807 58.100 0.178 0.000 1.302 75 Y CB 0.569 39.167 38.460 0.231 0.000 1.314 75 Y HN 0.738 nan 8.280 nan 0.000 0.509 76 G N -0.385 108.574 108.800 0.265 0.000 2.470 76 G HA2 -0.237 3.706 3.960 -0.028 0.000 0.220 76 G HA3 -0.237 3.706 3.960 -0.028 0.000 0.220 76 G C 1.128 176.085 174.900 0.096 0.000 1.121 76 G CA 0.902 46.079 45.100 0.127 0.000 0.766 76 G HN 0.674 nan 8.290 nan 0.000 0.553 77 D N 0.497 120.982 120.400 0.142 0.000 2.190 77 D HA -0.035 4.589 4.640 -0.028 0.000 0.200 77 D C 2.318 178.658 176.300 0.067 0.000 0.992 77 D CA 1.684 55.731 54.000 0.078 0.000 0.854 77 D CB -0.343 40.494 40.800 0.062 0.000 0.936 77 D HN 0.418 nan 8.370 nan 0.000 0.462 78 G N -0.861 108.009 108.800 0.117 0.000 2.199 78 G HA2 -0.289 3.654 3.960 -0.028 0.000 0.254 78 G HA3 -0.289 3.654 3.960 -0.028 0.000 0.254 78 G C 0.724 175.700 174.900 0.127 0.000 0.982 78 G CA 0.642 45.798 45.100 0.093 0.000 0.632 78 G HN 0.433 nan 8.290 nan 0.000 0.529 79 S N -0.681 115.127 115.700 0.181 0.000 2.611 79 S HA 0.565 5.018 4.470 -0.028 0.000 0.252 79 S C 0.545 175.430 174.600 0.474 0.000 1.369 79 S CA 1.245 59.593 58.200 0.247 0.000 0.975 79 S CB 1.036 64.340 63.200 0.173 0.000 0.937 79 S HN 1.680 nan 8.310 nan 0.000 0.584 80 S N -0.595 115.023 115.700 -0.136 0.000 2.751 80 S HA 0.446 4.899 4.470 -0.028 0.000 0.289 80 S C -1.599 172.412 174.600 -0.982 0.000 0.965 80 S CA -0.142 57.706 58.200 -0.587 0.000 0.855 80 S CB 0.240 62.794 63.200 -1.076 0.000 1.068 80 S HN 1.233 nan 8.310 nan 0.000 0.462 81 S N 2.076 116.968 115.700 -1.346 0.000 2.547 81 S HA 0.985 5.438 4.470 -0.028 0.000 0.270 81 S C 0.007 173.717 174.600 -1.482 0.000 1.150 81 S CA 0.201 57.359 58.200 -1.736 0.000 0.850 81 S CB 1.041 63.726 63.200 -0.858 0.000 1.118 81 S HN 2.134 nan 8.310 nan 0.000 0.461 82 G N 1.462 109.307 108.800 -1.591 0.000 2.441 82 G HA2 0.487 4.431 3.960 -0.028 0.000 0.225 82 G HA3 0.487 4.431 3.960 -0.028 0.000 0.225 82 G C -1.905 172.883 174.900 -0.187 0.000 1.200 82 G CA 0.135 44.904 45.100 -0.552 0.000 0.947 82 G HN 1.085 nan 8.290 nan 0.000 0.484 83 D N -1.296 119.192 120.400 0.147 0.000 2.569 83 D HA 0.714 5.337 4.640 -0.028 0.000 0.266 83 D C -0.318 176.186 176.300 0.341 0.000 1.164 83 D CA -0.870 53.254 54.000 0.206 0.000 1.071 83 D CB 1.629 42.467 40.800 0.064 0.000 1.183 83 D HN 0.672 nan 8.370 nan 0.000 0.613 84 V N -0.662 119.323 119.914 0.119 0.000 2.888 84 V HA 0.454 4.557 4.120 -0.028 0.000 0.309 84 V C -1.350 174.697 176.094 -0.077 0.000 1.114 84 V CA -0.797 61.580 62.300 0.129 0.000 0.940 84 V CB 1.487 33.363 31.823 0.087 0.000 1.021 84 V HN 0.593 nan 8.190 nan 0.000 0.426 85 Y N 0.683 121.041 120.300 0.096 0.000 2.570 85 Y HA 0.694 5.228 4.550 -0.028 0.000 0.345 85 Y C 0.579 176.515 175.900 0.060 0.000 1.014 85 Y CA -0.689 57.471 58.100 0.101 0.000 1.063 85 Y CB 2.519 41.089 38.460 0.184 0.000 1.272 85 Y HN 0.737 nan 8.280 nan 0.000 0.477 86 T N -1.187 113.489 114.554 0.204 0.000 2.925 86 T HA 0.717 5.050 4.350 -0.028 0.000 0.285 86 T C -1.121 173.666 174.700 0.145 0.000 1.021 86 T CA -0.471 61.705 62.100 0.127 0.000 1.042 86 T CB 2.138 71.047 68.868 0.069 0.000 1.037 86 T HN 0.587 nan 8.240 nan 0.000 0.481 87 D N -0.396 120.056 120.400 0.087 0.000 2.725 87 D HA 0.320 4.944 4.640 -0.028 0.000 0.292 87 D C -1.269 175.055 176.300 0.039 0.000 1.288 87 D CA -0.347 53.702 54.000 0.082 0.000 0.784 87 D CB 2.108 42.969 40.800 0.101 0.000 1.308 87 D HN 0.604 nan 8.370 nan 0.000 0.429 88 T N 0.591 115.168 114.554 0.038 0.000 2.799 88 T HA 0.574 4.907 4.350 -0.028 0.000 0.286 88 T C -0.368 174.344 174.700 0.019 0.000 0.973 88 T CA -0.366 61.751 62.100 0.029 0.000 1.035 88 T CB 1.055 69.943 68.868 0.032 0.000 0.932 88 T HN 0.123 nan 8.240 nan 0.000 0.469 89 V N 2.920 122.859 119.914 0.042 0.000 2.588 89 V HA 0.579 4.682 4.120 -0.028 0.000 0.304 89 V C -0.161 176.003 176.094 0.117 0.000 1.042 89 V CA -0.667 61.655 62.300 0.037 0.000 0.877 89 V CB 2.169 34.011 31.823 0.032 0.000 0.996 89 V HN 0.871 nan 8.190 nan 0.000 0.425 90 S N 3.028 118.749 115.700 0.034 0.000 2.561 90 S HA 0.649 5.103 4.470 -0.028 0.000 0.303 90 S C -0.647 173.942 174.600 -0.019 0.000 1.110 90 S CA -0.428 57.811 58.200 0.065 0.000 1.034 90 S CB 1.745 64.970 63.200 0.041 0.000 1.010 90 S HN 0.461 nan 8.310 nan 0.000 0.482 91 V N 3.407 123.324 119.914 0.004 0.000 2.266 91 V HA 0.563 4.666 4.120 -0.028 0.000 0.271 91 V C 0.984 177.126 176.094 0.080 0.000 1.032 91 V CA 0.063 62.335 62.300 -0.047 0.000 0.806 91 V CB 0.271 31.910 31.823 -0.305 0.000 1.052 91 V HN 1.219 nan 8.190 nan 0.000 0.449 92 G N 3.274 112.124 108.800 0.083 0.000 2.143 92 G HA2 0.029 3.972 3.960 -0.028 0.000 0.248 92 G HA3 0.029 3.972 3.960 -0.028 0.000 0.248 92 G C 1.078 176.050 174.900 0.121 0.000 0.991 92 G CA 0.478 45.654 45.100 0.127 0.000 0.689 92 G HN 2.089 nan 8.290 nan 0.000 0.522 93 G N -1.805 107.050 108.800 0.092 0.000 2.213 93 G HA2 -0.010 3.933 3.960 -0.028 0.000 0.236 93 G HA3 -0.010 3.933 3.960 -0.028 0.000 0.236 93 G C 0.485 175.437 174.900 0.086 0.000 0.991 93 G CA 0.428 45.575 45.100 0.079 0.000 0.629 93 G HN 1.851 nan 8.290 nan 0.000 0.517 94 L N 3.212 124.505 121.223 0.116 0.000 2.385 94 L HA 0.666 4.990 4.340 -0.028 0.000 0.281 94 L C 0.246 177.183 176.870 0.112 0.000 1.106 94 L CA 0.267 55.172 54.840 0.108 0.000 0.856 94 L CB 0.668 42.806 42.059 0.131 0.000 1.186 94 L HN 0.102 nan 8.230 nan 0.000 0.453 95 T N 4.624 119.210 114.554 0.054 0.000 2.795 95 T HA 0.631 4.964 4.350 -0.028 0.000 0.282 95 T C -0.639 174.051 174.700 -0.017 0.000 0.980 95 T CA -0.392 61.737 62.100 0.048 0.000 1.012 95 T CB 1.418 70.304 68.868 0.030 0.000 0.936 95 T HN 0.345 nan 8.240 nan 0.000 0.457 96 V N 3.602 123.519 119.914 0.005 0.000 2.577 96 V HA 0.586 4.689 4.120 -0.028 0.000 0.303 96 V C 0.374 176.456 176.094 -0.021 0.000 1.042 96 V CA -0.969 61.280 62.300 -0.085 0.000 0.872 96 V CB 2.136 33.794 31.823 -0.275 0.000 0.998 96 V HN 1.089 nan 8.190 nan 0.000 0.423 97 T N 0.478 115.012 114.554 -0.033 0.000 2.929 97 T HA 0.616 4.949 4.350 -0.028 0.000 0.284 97 T C 0.950 175.643 174.700 -0.012 0.000 1.014 97 T CA 0.204 62.299 62.100 -0.008 0.000 1.051 97 T CB 1.544 70.408 68.868 -0.006 0.000 1.028 97 T HN 2.003 nan 8.240 nan 0.000 0.485 98 G N 1.274 110.077 108.800 0.005 0.000 2.341 98 G HA2 -0.258 3.685 3.960 -0.028 0.000 0.292 98 G HA3 -0.258 3.685 3.960 -0.028 0.000 0.292 98 G C -0.033 174.866 174.900 -0.001 0.000 1.021 98 G CA 0.588 45.692 45.100 0.007 0.000 0.905 98 G HN 1.115 nan 8.290 nan 0.000 0.508 99 Q N 0.143 119.945 119.800 0.003 0.000 2.332 99 Q HA 0.612 4.936 4.340 -0.028 0.000 0.263 99 Q C 0.658 176.659 176.000 0.001 0.000 0.979 99 Q CA 0.422 56.227 55.803 0.003 0.000 0.885 99 Q CB 0.743 29.503 28.738 0.037 0.000 1.218 99 Q HN 1.198 nan 8.270 nan 0.000 0.405 100 A N 4.246 127.060 122.820 -0.010 0.000 2.515 100 A HA 0.364 4.667 4.320 -0.028 0.000 0.263 100 A C -0.708 176.847 177.584 -0.048 0.000 1.096 100 A CA -0.314 51.714 52.037 -0.016 0.000 0.769 100 A CB -0.049 18.933 19.000 -0.030 0.000 1.040 100 A HN 0.540 nan 8.150 nan 0.000 0.505 101 V N 4.857 124.761 119.914 -0.016 0.000 2.326 101 V HA 0.196 4.300 4.120 -0.028 0.000 0.281 101 V C -0.048 176.053 176.094 0.011 0.000 1.015 101 V CA -0.450 61.807 62.300 -0.071 0.000 0.823 101 V CB 0.975 32.698 31.823 -0.167 0.000 1.009 101 V HN 0.943 nan 8.190 nan 0.000 0.436 102 E N 2.786 122.902 120.200 -0.140 0.000 2.089 102 E HA 0.316 4.649 4.350 -0.028 0.000 0.284 102 E C 0.044 176.705 176.600 0.101 0.000 1.023 102 E CA -0.127 56.133 56.400 -0.233 0.000 0.819 102 E CB 1.391 30.416 29.700 -1.125 0.000 1.076 102 E HN 0.609 nan 8.360 nan 0.000 0.396 103 S N 2.725 118.696 115.700 0.452 0.000 2.452 103 S HA 0.423 4.877 4.470 -0.028 0.000 0.284 103 S C 0.037 174.968 174.600 0.552 0.000 1.171 103 S CA -0.787 57.706 58.200 0.488 0.000 1.064 103 S CB 0.762 64.249 63.200 0.478 0.000 0.967 103 S HN 0.542 nan 8.310 nan 0.000 0.484 104 A N 4.680 127.756 122.820 0.427 0.000 2.451 104 A HA 0.346 4.649 4.320 -0.028 0.000 0.266 104 A C 0.932 178.527 177.584 0.018 0.000 1.119 104 A CA -0.325 51.803 52.037 0.151 0.000 0.786 104 A CB 0.115 19.058 19.000 -0.094 0.000 1.061 104 A HN 1.020 nan 8.150 nan 0.000 0.503 105 K N 0.814 121.161 120.400 -0.087 0.000 2.284 105 K HA 0.099 4.402 4.320 -0.028 0.000 0.198 105 K C 0.417 176.939 176.600 -0.130 0.000 1.048 105 K CA 0.912 57.153 56.287 -0.077 0.000 0.987 105 K CB 0.222 32.669 32.500 -0.089 0.000 0.800 105 K HN 0.624 nan 8.250 nan 0.000 0.486 106 K N 0.689 120.944 120.400 -0.241 0.000 2.427 106 K HA 0.434 4.737 4.320 -0.028 0.000 0.252 106 K C -1.715 174.696 176.600 -0.314 0.000 0.931 106 K CA -0.614 55.533 56.287 -0.235 0.000 0.793 106 K CB 2.539 34.894 32.500 -0.243 0.000 1.211 106 K HN -0.249 nan 8.250 nan 0.000 0.426 107 V N 1.109 120.914 119.914 -0.181 0.000 3.012 107 V HA 0.249 4.352 4.120 -0.028 0.000 0.307 107 V C -0.337 175.816 176.094 0.097 0.000 1.166 107 V CA -0.773 61.457 62.300 -0.117 0.000 0.974 107 V CB 2.377 34.078 31.823 -0.203 0.000 1.040 107 V HN 0.811 nan 8.190 nan 0.000 0.428 108 S N 1.538 117.391 115.700 0.255 0.000 2.585 108 S HA 0.194 4.647 4.470 -0.028 0.000 0.273 108 S C 1.488 176.219 174.600 0.218 0.000 1.339 108 S CA 0.282 58.610 58.200 0.214 0.000 1.028 108 S CB 1.260 64.598 63.200 0.231 0.000 0.906 108 S HN 0.938 nan 8.310 nan 0.000 0.528 109 S N 2.854 118.628 115.700 0.123 0.000 2.425 109 S HA -0.271 4.182 4.470 -0.028 0.000 0.256 109 S C 2.247 176.889 174.600 0.071 0.000 1.101 109 S CA 2.101 60.354 58.200 0.089 0.000 1.188 109 S CB -1.199 62.025 63.200 0.041 0.000 1.085 109 S HN 0.903 nan 8.310 nan 0.000 0.439 110 S N 0.596 116.282 115.700 -0.024 0.000 2.387 110 S HA -0.155 4.298 4.470 -0.028 0.000 0.230 110 S C 1.555 176.076 174.600 -0.132 0.000 1.035 110 S CA 1.509 59.613 58.200 -0.160 0.000 1.014 110 S CB -0.509 62.483 63.200 -0.346 0.000 0.836 110 S HN 0.419 nan 8.310 nan 0.000 0.466 111 F N 1.660 121.745 119.950 0.224 0.000 2.220 111 F HA 0.149 4.659 4.527 -0.028 0.000 0.290 111 F C 2.893 178.913 175.800 0.367 0.000 1.080 111 F CA 1.297 59.512 58.000 0.359 0.000 1.318 111 F CB -1.391 37.923 39.000 0.524 0.000 1.063 111 F HN 0.134 nan 8.300 nan 0.000 0.498 112 T N -0.369 114.503 114.554 0.530 0.000 2.649 112 T HA -0.289 4.044 4.350 -0.028 0.000 0.268 112 T C 1.860 176.656 174.700 0.161 0.000 1.036 112 T CA 1.868 64.169 62.100 0.335 0.000 1.157 112 T CB -0.393 68.631 68.868 0.260 0.000 0.861 112 T HN 0.285 nan 8.240 nan 0.000 0.445 113 E N 0.655 120.929 120.200 0.125 0.000 2.268 113 E HA -0.086 4.247 4.350 -0.028 0.000 0.195 113 E C 0.365 176.992 176.600 0.044 0.000 0.995 113 E CA 0.512 56.948 56.400 0.059 0.000 0.836 113 E CB 0.066 29.785 29.700 0.032 0.000 0.763 113 E HN 0.424 nan 8.360 nan 0.000 0.491 114 D N 0.449 120.897 120.400 0.081 0.000 2.468 114 D HA 0.014 4.637 4.640 -0.028 0.000 0.218 114 D C 0.917 177.229 176.300 0.020 0.000 1.155 114 D CA -0.032 54.004 54.000 0.060 0.000 0.924 114 D CB 1.110 41.968 40.800 0.097 0.000 1.029 114 D HN 0.086 nan 8.370 nan 0.000 0.515 115 S N 0.773 116.460 115.700 -0.022 0.000 2.453 115 S HA -0.151 4.303 4.470 -0.028 0.000 0.231 115 S C 1.767 176.323 174.600 -0.073 0.000 1.005 115 S CA 1.067 59.227 58.200 -0.068 0.000 0.949 115 S CB -0.075 63.093 63.200 -0.053 0.000 0.774 115 S HN 0.455 nan 8.310 nan 0.000 0.510 116 T N -0.572 113.957 114.554 -0.042 0.000 3.081 116 T HA 0.387 4.720 4.350 -0.028 0.000 0.255 116 T C 0.541 175.222 174.700 -0.032 0.000 1.113 116 T CA -0.215 61.861 62.100 -0.040 0.000 1.082 116 T CB -0.549 68.298 68.868 -0.034 0.000 0.939 116 T HN 0.419 nan 8.240 nan 0.000 0.506 117 I N 2.373 122.936 120.570 -0.012 0.000 2.321 117 I HA 0.337 4.490 4.170 -0.028 0.000 0.291 117 I C 0.070 176.181 176.117 -0.010 0.000 0.998 117 I CA -0.688 60.620 61.300 0.015 0.000 1.227 117 I CB 1.625 39.677 38.000 0.087 0.000 1.368 117 I HN -0.057 nan 8.210 nan 0.000 0.466 118 D N 4.521 124.908 120.400 -0.022 0.000 2.379 118 D HA 0.287 4.910 4.640 -0.028 0.000 0.208 118 D C 0.785 177.137 176.300 0.088 0.000 1.065 118 D CA 0.455 54.473 54.000 0.030 0.000 0.848 118 D CB 1.206 42.007 40.800 0.002 0.000 0.949 118 D HN 0.790 nan 8.370 nan 0.000 0.509 119 G N -0.318 108.375 108.800 -0.179 0.000 2.351 119 G HA2 0.312 4.255 3.960 -0.028 0.000 0.279 119 G HA3 0.312 4.255 3.960 -0.028 0.000 0.279 119 G C -2.072 172.360 174.900 -0.781 0.000 1.297 119 G CA -0.891 43.753 45.100 -0.760 0.000 0.886 119 G HN 0.008 nan 8.290 nan 0.000 0.493 120 L N -0.351 120.191 121.223 -1.134 0.000 2.354 120 L HA 0.839 5.162 4.340 -0.028 0.000 0.269 120 L C -0.534 176.023 176.870 -0.521 0.000 1.005 120 L CA -0.708 53.710 54.840 -0.704 0.000 0.819 120 L CB 2.000 43.646 42.059 -0.688 0.000 1.311 120 L HN 0.614 nan 8.230 nan 0.000 0.423 121 L N 1.661 122.628 121.223 -0.426 0.000 2.345 121 L HA 0.721 5.045 4.340 -0.028 0.000 0.274 121 L C 0.082 176.679 176.870 -0.455 0.000 0.999 121 L CA -0.133 54.377 54.840 -0.551 0.000 0.849 121 L CB 1.158 42.637 42.059 -0.966 0.000 1.220 121 L HN 0.653 nan 8.230 nan 0.000 0.422 122 G N 4.479 113.121 108.800 -0.265 0.000 2.390 122 G HA2 0.468 4.411 3.960 -0.028 0.000 0.270 122 G HA3 0.468 4.411 3.960 -0.028 0.000 0.270 122 G C 0.053 174.869 174.900 -0.140 0.000 1.211 122 G CA -0.364 44.669 45.100 -0.112 0.000 0.842 122 G HN 0.682 nan 8.290 nan 0.000 0.519 123 L N 1.633 122.798 121.223 -0.097 0.000 3.333 123 L HA 0.301 4.625 4.340 -0.028 0.000 0.299 123 L C 1.508 178.481 176.870 0.172 0.000 1.256 123 L CA -0.322 54.445 54.840 -0.122 0.000 1.037 123 L CB 0.222 41.978 42.059 -0.505 0.000 1.423 123 L HN 0.630 nan 8.230 nan 0.000 0.605 124 A N 0.006 122.954 122.820 0.214 0.000 2.296 124 A HA 0.496 4.799 4.320 -0.028 0.000 0.276 124 A C -0.236 177.324 177.584 -0.041 0.000 1.356 124 A CA -0.135 52.027 52.037 0.209 0.000 0.825 124 A CB -0.001 19.156 19.000 0.262 0.000 1.308 124 A HN 0.078 nan 8.150 nan 0.000 0.515 125 F N -0.463 119.525 119.950 0.062 0.000 2.459 125 F HA 0.219 4.729 4.527 -0.028 0.000 0.346 125 F C 1.783 177.583 175.800 0.001 0.000 1.128 125 F CA 0.544 58.542 58.000 -0.003 0.000 1.268 125 F CB 0.755 39.677 39.000 -0.130 0.000 1.161 125 F HN 0.417 nan 8.300 nan 0.000 0.583 126 S N -0.057 115.754 115.700 0.185 0.000 2.447 126 S HA -0.156 4.297 4.470 -0.028 0.000 0.233 126 S C 2.241 176.876 174.600 0.059 0.000 1.006 126 S CA 1.295 59.550 58.200 0.092 0.000 0.957 126 S CB -0.563 62.676 63.200 0.065 0.000 0.773 126 S HN 0.904 nan 8.310 nan 0.000 0.507 127 T N 1.063 115.650 114.554 0.055 0.000 2.802 127 T HA -0.088 4.245 4.350 -0.028 0.000 0.269 127 T C 1.428 176.124 174.700 -0.007 0.000 1.062 127 T CA 1.068 63.173 62.100 0.007 0.000 1.133 127 T CB -0.568 68.285 68.868 -0.025 0.000 0.852 127 T HN 0.362 nan 8.240 nan 0.000 0.485 128 L N 0.506 121.729 121.223 -0.001 0.000 2.509 128 L HA 0.265 4.588 4.340 -0.028 0.000 0.222 128 L C 1.277 178.157 176.870 0.017 0.000 1.123 128 L CA -0.257 54.572 54.840 -0.018 0.000 0.856 128 L CB -0.599 41.433 42.059 -0.045 0.000 0.985 128 L HN 0.318 nan 8.230 nan 0.000 0.456 129 N N -0.779 117.936 118.700 0.026 0.000 2.453 129 N HA -0.063 4.660 4.740 -0.028 0.000 0.253 129 N C 0.824 176.355 175.510 0.036 0.000 1.252 129 N CA 0.467 53.536 53.050 0.032 0.000 0.917 129 N CB 1.070 39.569 38.487 0.020 0.000 1.117 129 N HN -0.202 nan 8.380 nan 0.000 0.442 130 T N 1.116 115.704 114.554 0.056 0.000 3.001 130 T HA 0.142 4.475 4.350 -0.028 0.000 0.251 130 T C -0.034 174.727 174.700 0.103 0.000 1.040 130 T CA -0.269 61.883 62.100 0.086 0.000 0.985 130 T CB 0.167 69.118 68.868 0.137 0.000 1.011 130 T HN 0.243 nan 8.240 nan 0.000 0.509 131 V N 3.095 123.064 119.914 0.092 0.000 2.655 131 V HA 0.397 4.500 4.120 -0.028 0.000 0.300 131 V C 0.361 176.494 176.094 0.066 0.000 1.044 131 V CA -0.069 62.295 62.300 0.107 0.000 1.095 131 V CB 1.128 32.987 31.823 0.062 0.000 0.952 131 V HN 0.495 nan 8.190 nan 0.000 0.485 132 S N 6.174 121.912 115.700 0.063 0.000 2.632 132 S HA 0.666 5.119 4.470 -0.028 0.000 0.289 132 S C -2.962 171.651 174.600 0.023 0.000 1.115 132 S CA -1.715 56.504 58.200 0.032 0.000 0.889 132 S CB 2.527 65.740 63.200 0.022 0.000 1.116 132 S HN 0.483 nan 8.310 nan 0.000 0.486 133 P HA 0.320 nan 4.420 nan 0.000 0.220 133 P C -1.072 176.232 177.300 0.007 0.000 1.806 133 P CA 0.221 63.325 63.100 0.006 0.000 0.976 133 P CB -0.485 31.214 31.700 -0.000 0.000 1.952 134 Q N 0.568 120.373 119.800 0.008 0.000 2.340 134 Q HA 0.319 4.642 4.340 -0.028 0.000 0.276 134 Q C -1.204 174.799 176.000 0.005 0.000 1.048 134 Q CA -0.716 55.093 55.803 0.011 0.000 0.832 134 Q CB 1.646 30.389 28.738 0.009 0.000 1.373 134 Q HN 0.022 nan 8.270 nan 0.000 0.409 135 Q N 1.594 121.396 119.800 0.004 0.000 2.240 135 Q HA 0.503 4.826 4.340 -0.028 0.000 0.260 135 Q C -0.994 175.004 176.000 -0.004 0.000 1.018 135 Q CA -0.499 55.301 55.803 -0.005 0.000 0.898 135 Q CB 1.706 30.436 28.738 -0.014 0.000 1.301 135 Q HN 0.556 nan 8.270 nan 0.000 0.469 136 K N 0.274 120.668 120.400 -0.010 0.000 2.106 136 K HA 0.412 4.715 4.320 -0.028 0.000 0.246 136 K C 0.194 176.790 176.600 -0.006 0.000 0.987 136 K CA -0.547 55.735 56.287 -0.007 0.000 0.904 136 K CB 0.744 33.232 32.500 -0.019 0.000 1.071 136 K HN 0.663 nan 8.250 nan 0.000 0.453 137 T N -1.788 112.773 114.554 0.013 0.000 2.899 137 T HA 0.112 4.445 4.350 -0.028 0.000 0.284 137 T C 0.948 175.673 174.700 0.042 0.000 1.004 137 T CA -0.663 61.455 62.100 0.031 0.000 1.043 137 T CB 0.393 69.302 68.868 0.067 0.000 1.013 137 T HN 0.566 nan 8.240 nan 0.000 0.518 138 F N 1.538 121.416 119.950 -0.120 0.000 2.154 138 F HA -0.063 4.447 4.527 -0.028 0.000 0.301 138 F C 1.694 177.456 175.800 -0.064 0.000 1.087 138 F CA 1.477 59.387 58.000 -0.151 0.000 1.274 138 F CB -0.363 38.475 39.000 -0.270 0.000 1.009 138 F HN 0.743 nan 8.300 nan 0.000 0.485 139 F N 0.679 120.594 119.950 -0.057 0.000 2.186 139 F HA -0.180 4.331 4.527 -0.027 0.000 0.299 139 F C 2.051 177.825 175.800 -0.044 0.000 1.090 139 F CA 1.356 59.334 58.000 -0.037 0.000 1.307 139 F CB -0.298 38.757 39.000 0.092 0.000 1.019 139 F HN -0.099 nan 8.300 nan 0.000 0.489 140 D N 0.458 120.742 120.400 -0.193 0.000 2.097 140 D HA -0.187 4.436 4.640 -0.028 0.000 0.197 140 D C 1.717 177.876 176.300 -0.236 0.000 0.984 140 D CA 1.447 55.299 54.000 -0.247 0.000 0.826 140 D CB -0.626 40.127 40.800 -0.078 0.000 0.973 140 D HN 0.394 nan 8.370 nan 0.000 0.460 141 N N -0.259 118.310 118.700 -0.218 0.000 2.348 141 N HA -0.121 4.602 4.740 -0.028 0.000 0.185 141 N C 1.385 176.710 175.510 -0.308 0.000 1.019 141 N CA 0.924 53.830 53.050 -0.239 0.000 0.880 141 N CB 0.124 38.473 38.487 -0.230 0.000 0.965 141 N HN 0.106 nan 8.380 nan 0.000 0.437 142 A N 0.327 122.913 122.820 -0.391 0.000 2.115 142 A HA 0.097 4.401 4.320 -0.028 0.000 0.211 142 A C 1.893 179.361 177.584 -0.193 0.000 1.169 142 A CA 0.228 52.060 52.037 -0.343 0.000 0.787 142 A CB 0.057 18.787 19.000 -0.451 0.000 0.858 142 A HN 0.030 nan 8.150 nan 0.000 0.474 143 K N 0.292 120.533 120.400 -0.264 0.000 2.059 143 K HA -0.192 4.112 4.320 -0.028 0.000 0.212 143 K C 2.121 178.665 176.600 -0.095 0.000 1.050 143 K CA 1.643 57.780 56.287 -0.250 0.000 0.927 143 K CB -0.267 32.014 32.500 -0.366 0.000 0.714 143 K HN 0.427 nan 8.250 nan 0.000 0.447 144 A N -0.160 122.601 122.820 -0.098 0.000 1.969 144 A HA -0.104 4.199 4.320 -0.028 0.000 0.218 144 A C 2.131 179.699 177.584 -0.026 0.000 1.169 144 A CA 1.808 53.814 52.037 -0.051 0.000 0.635 144 A CB -0.407 18.559 19.000 -0.057 0.000 0.810 144 A HN 0.238 nan 8.150 nan 0.000 0.445 145 S N -0.587 115.091 115.700 -0.037 0.000 2.428 145 S HA 0.114 4.567 4.470 -0.028 0.000 0.230 145 S C 0.784 175.398 174.600 0.024 0.000 1.014 145 S CA 0.118 58.309 58.200 -0.016 0.000 0.957 145 S CB -0.432 62.743 63.200 -0.040 0.000 0.784 145 S HN 0.465 nan 8.310 nan 0.000 0.499 146 L N 1.876 123.129 121.223 0.050 0.000 2.467 146 L HA 0.065 4.388 4.340 -0.028 0.000 0.270 146 L C 1.291 178.230 176.870 0.115 0.000 1.205 146 L CA -0.593 54.320 54.840 0.122 0.000 0.828 146 L CB 0.315 42.498 42.059 0.206 0.000 1.101 146 L HN 0.057 nan 8.230 nan 0.000 0.479 147 D N 0.084 120.569 120.400 0.141 0.000 2.087 147 D HA -0.092 4.531 4.640 -0.028 0.000 0.192 147 D C 0.271 176.653 176.300 0.138 0.000 0.993 147 D CA 1.443 55.519 54.000 0.127 0.000 0.828 147 D CB 0.093 40.974 40.800 0.134 0.000 0.968 147 D HN 0.412 nan 8.370 nan 0.000 0.448 148 S N 0.233 116.046 115.700 0.187 0.000 2.500 148 S HA 0.395 4.849 4.470 -0.028 0.000 0.301 148 S C -2.620 172.124 174.600 0.239 0.000 1.092 148 S CA -1.175 57.135 58.200 0.182 0.000 1.030 148 S CB 2.761 66.068 63.200 0.179 0.000 1.031 148 S HN -0.003 nan 8.310 nan 0.000 0.483 149 P HA 0.367 nan 4.420 nan 0.000 0.247 149 P C -1.023 176.600 177.300 0.537 0.000 1.756 149 P CA -0.091 63.185 63.100 0.294 0.000 1.117 149 P CB 0.089 31.881 31.700 0.152 0.000 1.869 150 V N 5.356 125.657 119.914 0.644 0.000 2.903 150 V HA 0.430 4.533 4.120 -0.028 0.000 0.289 150 V C -0.904 175.307 176.094 0.195 0.000 1.355 150 V CA -0.677 61.828 62.300 0.342 0.000 0.953 150 V CB 1.961 33.874 31.823 0.151 0.000 1.102 150 V HN 0.334 nan 8.190 nan 0.000 0.435 151 F N 2.412 122.163 119.950 -0.332 0.000 2.561 151 F HA 0.951 5.461 4.527 -0.028 0.000 0.321 151 F C 0.139 175.665 175.800 -0.456 0.000 1.065 151 F CA -0.591 57.051 58.000 -0.598 0.000 0.934 151 F CB 1.910 40.197 39.000 -1.188 0.000 1.215 151 F HN 0.492 nan 8.300 nan 0.000 0.471 152 T N -0.007 114.312 114.554 -0.391 0.000 2.925 152 T HA 0.843 5.176 4.350 -0.028 0.000 0.285 152 T C -0.654 173.832 174.700 -0.357 0.000 1.021 152 T CA -0.671 61.121 62.100 -0.514 0.000 1.042 152 T CB 1.577 70.055 68.868 -0.650 0.000 1.037 152 T HN 1.158 nan 8.240 nan 0.000 0.481 153 A N 1.536 124.102 122.820 -0.423 0.000 2.318 153 A HA 0.644 4.947 4.320 -0.028 0.000 0.317 153 A C -0.586 176.678 177.584 -0.534 0.000 1.159 153 A CA -0.652 51.110 52.037 -0.458 0.000 0.799 153 A CB 0.953 19.891 19.000 -0.104 0.000 1.194 153 A HN 0.840 nan 8.150 nan 0.000 0.479 154 D N 3.385 123.472 120.400 -0.522 0.000 2.552 154 D HA 0.280 4.903 4.640 -0.028 0.000 0.285 154 D C -0.722 175.402 176.300 -0.293 0.000 1.206 154 D CA -0.086 53.757 54.000 -0.261 0.000 0.826 154 D CB 0.081 40.841 40.800 -0.067 0.000 1.179 154 D HN 0.465 nan 8.370 nan 0.000 0.508 155 L N 1.094 122.123 121.223 -0.322 0.000 2.397 155 L HA 0.533 4.857 4.340 -0.028 0.000 0.271 155 L C 1.367 178.135 176.870 -0.170 0.000 1.148 155 L CA -0.563 54.018 54.840 -0.432 0.000 0.825 155 L CB 1.261 42.979 42.059 -0.570 0.000 1.117 155 L HN 0.243 nan 8.230 nan 0.000 0.456 156 G N 1.047 109.809 108.800 -0.064 0.000 2.389 156 G HA2 0.283 4.227 3.960 -0.028 0.000 0.317 156 G HA3 0.283 4.227 3.960 -0.028 0.000 0.317 156 G C -1.442 173.554 174.900 0.159 0.000 1.137 156 G CA -0.319 44.832 45.100 0.084 0.000 0.870 156 G HN 0.516 nan 8.290 nan 0.000 0.496 157 Y N 1.942 122.195 120.300 -0.079 0.000 2.477 157 Y HA 0.329 4.865 4.550 -0.024 0.000 0.349 157 Y C 0.537 176.369 175.900 -0.112 0.000 0.977 157 Y CA -0.393 57.523 58.100 -0.306 0.000 1.214 157 Y CB -0.126 37.851 38.460 -0.804 0.000 1.124 157 Y HN 0.808 nan 8.280 nan 0.000 0.521 158 H N 2.183 120.960 119.070 -0.488 0.000 2.862 158 H HA -0.127 4.414 4.556 -0.026 0.000 0.290 158 H C -0.454 174.757 175.328 -0.194 0.000 1.211 158 H CA 0.374 56.157 56.048 -0.442 0.000 1.140 158 H CB -1.546 27.816 29.762 -0.667 0.000 1.341 158 H HN 0.838 nan 8.280 nan 0.000 0.392 163 G N -0.668 108.135 108.800 0.005 0.000 3.107 163 G HA2 0.756 4.699 3.960 -0.028 0.000 0.233 163 G HA3 0.756 4.699 3.960 -0.028 0.000 0.233 163 G C -1.592 173.251 174.900 -0.095 0.000 1.168 163 G CA -0.473 44.590 45.100 -0.061 0.000 0.801 163 G HN 0.609 nan 8.290 nan 0.000 0.605 164 T N -0.222 114.223 114.554 -0.183 0.000 2.952 164 T HA 0.523 4.857 4.350 -0.028 0.000 0.305 164 T C -1.896 172.597 174.700 -0.345 0.000 1.064 164 T CA -0.156 61.861 62.100 -0.138 0.000 1.008 164 T CB 1.657 70.506 68.868 -0.031 0.000 1.078 164 T HN 0.306 nan 8.240 nan 0.000 0.459 165 Y N 1.969 122.211 120.300 -0.096 0.000 2.328 165 Y HA 0.442 4.976 4.550 -0.026 0.000 0.337 165 Y C 0.699 176.562 175.900 -0.063 0.000 0.966 165 Y CA -0.708 57.309 58.100 -0.139 0.000 1.136 165 Y CB 1.147 39.548 38.460 -0.098 0.000 1.170 165 Y HN 0.575 nan 8.280 nan 0.000 0.470 166 N N 3.093 121.754 118.700 -0.066 0.000 2.361 166 N HA 0.570 5.293 4.740 -0.028 0.000 0.302 166 N C -1.766 173.618 175.510 -0.210 0.000 1.074 166 N CA -0.690 52.340 53.050 -0.033 0.000 0.850 166 N CB 1.398 39.604 38.487 -0.469 0.000 1.228 166 N HN 0.306 nan 8.380 nan 0.000 0.491 167 F N 0.502 120.646 119.950 0.323 0.000 2.499 167 F HA 0.476 4.988 4.527 -0.026 0.000 0.333 167 F C 1.017 177.087 175.800 0.449 0.000 1.138 167 F CA -0.318 57.900 58.000 0.364 0.000 0.945 167 F CB 1.929 41.146 39.000 0.362 0.000 1.181 167 F HN 0.721 nan 8.300 nan 0.000 0.435 168 G N 2.736 111.857 108.800 0.534 0.000 2.201 168 G HA2 -0.204 3.739 3.960 -0.028 0.000 0.212 168 G HA3 -0.204 3.739 3.960 -0.028 0.000 0.212 168 G C -0.346 174.860 174.900 0.509 0.000 0.994 168 G CA 0.032 45.420 45.100 0.480 0.000 0.644 168 G HN 0.894 nan 8.290 nan 0.000 0.508 169 F N -1.410 118.647 119.950 0.179 0.000 2.693 169 F HA 0.795 5.305 4.527 -0.028 0.000 0.309 169 F C -1.145 174.751 175.800 0.161 0.000 1.129 169 F CA -1.981 56.111 58.000 0.152 0.000 0.948 169 F CB 0.923 40.005 39.000 0.138 0.000 1.315 169 F HN -0.075 nan 8.300 nan 0.000 0.447 170 I N 2.381 123.002 120.570 0.085 0.000 2.330 170 I HA 0.194 4.347 4.170 -0.028 0.000 0.286 170 I C -0.535 175.677 176.117 0.159 0.000 1.025 170 I CA -0.098 61.255 61.300 0.088 0.000 1.197 170 I CB 0.811 38.934 38.000 0.205 0.000 1.358 170 I HN 0.489 nan 8.210 nan 0.000 0.467 171 D N 4.696 125.128 120.400 0.054 0.000 2.383 171 D HA 0.001 4.625 4.640 -0.028 0.000 0.245 171 D C 1.454 177.740 176.300 -0.024 0.000 1.263 171 D CA 0.070 54.138 54.000 0.114 0.000 0.936 171 D CB 0.801 41.651 40.800 0.082 0.000 1.053 171 D HN 0.643 nan 8.370 nan 0.000 0.507 172 T N -0.142 114.397 114.554 -0.025 0.000 3.098 172 T HA -0.114 4.219 4.350 -0.028 0.000 0.266 172 T C 1.652 176.029 174.700 -0.539 0.000 1.145 172 T CA 0.761 62.693 62.100 -0.280 0.000 1.092 172 T CB -0.101 68.697 68.868 -0.118 0.000 0.908 172 T HN 0.213 nan 8.240 nan 0.000 0.526 173 T N 1.232 115.601 114.554 -0.309 0.000 2.985 173 T HA 0.317 4.650 4.350 -0.028 0.000 0.266 173 T C 2.081 176.593 174.700 -0.313 0.000 1.076 173 T CA 0.850 62.799 62.100 -0.251 0.000 1.135 173 T CB -0.333 68.475 68.868 -0.100 0.000 0.890 173 T HN 0.624 nan 8.240 nan 0.000 0.480 174 A N 0.238 122.821 122.820 -0.395 0.000 2.267 174 A HA 0.376 4.679 4.320 -0.028 0.000 0.213 174 A C 0.466 177.850 177.584 -0.334 0.000 1.192 174 A CA -0.187 51.679 52.037 -0.285 0.000 0.851 174 A CB -0.126 18.790 19.000 -0.140 0.000 0.881 174 A HN 0.631 nan 8.150 nan 0.000 0.494 175 Y N -3.343 116.632 120.300 -0.542 0.000 2.630 175 Y HA 0.796 5.328 4.550 -0.031 0.000 0.337 175 Y C -0.162 175.600 175.900 -0.229 0.000 1.051 175 Y CA -1.348 56.510 58.100 -0.403 0.000 1.121 175 Y CB 0.379 38.510 38.460 -0.548 0.000 1.299 175 Y HN -0.198 nan 8.280 nan 0.000 0.498 176 T N 1.612 116.168 114.554 0.003 0.000 2.895 176 T HA 0.568 4.901 4.350 -0.028 0.000 0.283 176 T C 0.434 175.177 174.700 0.073 0.000 1.014 176 T CA 0.508 62.586 62.100 -0.036 0.000 1.037 176 T CB 0.827 69.682 68.868 -0.023 0.000 1.006 176 T HN 1.390 nan 8.240 nan 0.000 0.468 177 G N 2.968 111.776 108.800 0.013 0.000 2.547 177 G HA2 -0.220 3.723 3.960 -0.028 0.000 0.271 177 G HA3 -0.220 3.723 3.960 -0.028 0.000 0.271 177 G C -0.009 174.986 174.900 0.157 0.000 1.209 177 G CA -0.152 44.978 45.100 0.050 0.000 0.959 177 G HN 0.853 nan 8.290 nan 0.000 0.563 178 S N -0.013 115.755 115.700 0.112 0.000 2.565 178 S HA 0.638 5.092 4.470 -0.028 0.000 0.290 178 S C 0.626 175.220 174.600 -0.010 0.000 1.150 178 S CA -0.486 57.773 58.200 0.099 0.000 1.058 178 S CB 1.092 64.321 63.200 0.048 0.000 1.032 178 S HN 0.590 nan 8.310 nan 0.000 0.510 179 I N 2.656 123.161 120.570 -0.109 0.000 2.416 179 I HA 0.160 4.313 4.170 -0.028 0.000 0.288 179 I C 0.127 176.111 176.117 -0.221 0.000 1.051 179 I CA -0.053 61.050 61.300 -0.328 0.000 1.375 179 I CB 0.784 38.492 38.000 -0.486 0.000 1.407 179 I HN 0.420 nan 8.210 nan 0.000 0.516 180 T N 6.188 120.591 114.554 -0.253 0.000 2.743 180 T HA 0.382 4.716 4.350 -0.028 0.000 0.292 180 T C -0.495 174.064 174.700 -0.235 0.000 0.972 180 T CA -0.263 61.762 62.100 -0.125 0.000 0.967 180 T CB 0.142 68.979 68.868 -0.052 0.000 0.926 180 T HN 0.167 nan 8.240 nan 0.000 0.459 181 Y N 1.616 121.886 120.300 -0.049 0.000 2.352 181 Y HA 0.572 5.107 4.550 -0.026 0.000 0.326 181 Y C 1.045 176.942 175.900 -0.006 0.000 1.166 181 Y CA -0.312 57.747 58.100 -0.069 0.000 1.182 181 Y CB 1.783 40.208 38.460 -0.057 0.000 1.216 181 Y HN 0.496 nan 8.280 nan 0.000 0.474 182 T N 1.289 115.923 114.554 0.134 0.000 2.883 182 T HA 0.748 5.081 4.350 -0.028 0.000 0.301 182 T C -0.260 174.557 174.700 0.196 0.000 1.158 182 T CA -0.461 61.742 62.100 0.172 0.000 1.007 182 T CB 0.752 69.749 68.868 0.215 0.000 1.186 182 T HN 0.844 nan 8.240 nan 0.000 0.499 183 A N 1.919 124.867 122.820 0.213 0.000 2.262 183 A HA 0.709 5.012 4.320 -0.028 0.000 0.275 183 A C 0.403 178.133 177.584 0.243 0.000 1.402 183 A CA 0.115 52.267 52.037 0.192 0.000 0.817 183 A CB -0.350 18.741 19.000 0.153 0.000 1.271 183 A HN 1.236 nan 8.150 nan 0.000 0.520 184 S N -2.441 113.325 115.700 0.110 0.000 2.649 184 S HA 0.428 4.881 4.470 -0.028 0.000 0.274 184 S C 0.066 174.614 174.600 -0.087 0.000 1.176 184 S CA 0.215 58.425 58.200 0.016 0.000 0.988 184 S CB 1.034 64.269 63.200 0.058 0.000 1.071 184 S HN 1.386 nan 8.310 nan 0.000 0.478 185 T N 1.567 115.963 114.554 -0.264 0.000 3.086 185 T HA 0.260 4.593 4.350 -0.028 0.000 0.250 185 T C 1.312 175.799 174.700 -0.356 0.000 1.074 185 T CA -0.029 61.720 62.100 -0.585 0.000 0.988 185 T CB -0.093 68.243 68.868 -0.886 0.000 0.988 185 T HN 0.597 nan 8.240 nan 0.000 0.530 186 K N 1.296 121.591 120.400 -0.174 0.000 2.209 186 K HA -0.022 4.281 4.320 -0.028 0.000 0.204 186 K C 2.119 178.669 176.600 -0.084 0.000 1.048 186 K CA 1.180 57.401 56.287 -0.110 0.000 0.940 186 K CB 0.021 32.492 32.500 -0.049 0.000 0.729 186 K HN 0.459 nan 8.250 nan 0.000 0.451 187 Q N -1.517 118.251 119.800 -0.053 0.000 2.319 187 Q HA 0.144 4.467 4.340 -0.028 0.000 0.209 187 Q C 0.455 176.285 176.000 -0.282 0.000 0.884 187 Q CA 0.444 56.210 55.803 -0.062 0.000 0.938 187 Q CB 1.280 30.098 28.738 0.133 0.000 1.098 187 Q HN 0.478 nan 8.270 nan 0.000 0.517 188 G N 0.950 109.595 108.800 -0.259 0.000 2.132 188 G HA2 -0.250 3.694 3.960 -0.028 0.000 0.228 188 G HA3 -0.250 3.694 3.960 -0.028 0.000 0.228 188 G C -0.268 174.575 174.900 -0.096 0.000 1.000 188 G CA -0.328 44.635 45.100 -0.228 0.000 0.693 188 G HN 0.258 nan 8.290 nan 0.000 0.515 189 F N -1.454 118.657 119.950 0.268 0.000 2.483 189 F HA 0.622 5.132 4.527 -0.028 0.000 0.329 189 F C 0.580 176.616 175.800 0.393 0.000 1.064 189 F CA -1.469 56.740 58.000 0.349 0.000 0.986 189 F CB 0.937 40.119 39.000 0.303 0.000 1.218 189 F HN 0.040 nan 8.300 nan 0.000 0.484 190 W N 2.390 124.153 121.300 0.771 0.000 1.539 190 W HA 0.154 4.798 4.660 -0.027 0.000 0.502 190 W C 0.120 176.973 176.519 0.557 0.000 0.689 190 W CA -0.090 57.636 57.345 0.636 0.000 2.088 190 W CB -0.326 29.461 29.460 0.545 0.000 1.686 190 W HN 0.288 nan 8.180 nan 0.000 0.211 191 E N 4.100 124.661 120.200 0.603 0.000 2.146 191 E HA 0.209 4.543 4.350 -0.028 0.000 0.282 191 E C -0.224 176.668 176.600 0.488 0.000 0.989 191 E CA -0.636 56.062 56.400 0.497 0.000 0.799 191 E CB 0.942 30.862 29.700 0.367 0.000 1.088 191 E HN 0.368 nan 8.360 nan 0.000 0.397 192 W N 2.475 123.889 121.300 0.189 0.000 3.039 192 W HA 0.552 5.195 4.660 -0.030 0.000 0.354 192 W C -1.697 174.877 176.519 0.092 0.000 1.206 192 W CA -1.063 56.362 57.345 0.134 0.000 1.134 192 W CB 0.631 30.172 29.460 0.135 0.000 1.493 192 W HN 0.224 nan 8.180 nan 0.000 0.591 193 T N 2.142 116.666 114.554 -0.051 0.000 2.847 193 T HA 0.313 4.646 4.350 -0.028 0.000 0.291 193 T C -0.414 174.081 174.700 -0.342 0.000 0.998 193 T CA -0.227 61.707 62.100 -0.277 0.000 0.967 193 T CB 1.291 70.152 68.868 -0.012 0.000 0.954 193 T HN 0.549 nan 8.240 nan 0.000 0.441 194 S N 1.768 117.063 115.700 -0.677 0.000 2.616 194 S HA 0.404 4.858 4.470 -0.028 0.000 0.277 194 S C 1.397 176.008 174.600 0.018 0.000 1.234 194 S CA -0.275 57.719 58.200 -0.343 0.000 1.028 194 S CB 0.878 63.813 63.200 -0.441 0.000 0.988 194 S HN 0.790 nan 8.310 nan 0.000 0.522 195 T N 0.570 115.238 114.554 0.189 0.000 3.069 195 T HA 0.577 4.911 4.350 -0.028 0.000 0.252 195 T C 0.949 175.817 174.700 0.279 0.000 1.053 195 T CA 0.317 62.550 62.100 0.222 0.000 0.964 195 T CB -0.212 68.801 68.868 0.242 0.000 1.005 195 T HN 1.300 nan 8.240 nan 0.000 0.532 196 G N 0.705 109.651 108.800 0.244 0.000 2.356 196 G HA2 0.419 4.362 3.960 -0.028 0.000 0.266 196 G HA3 0.419 4.362 3.960 -0.028 0.000 0.266 196 G C -2.021 172.770 174.900 -0.181 0.000 1.312 196 G CA -0.415 44.614 45.100 -0.118 0.000 0.922 196 G HN 0.867 nan 8.290 nan 0.000 0.480 197 Y N -1.994 117.724 120.300 -0.970 0.000 2.604 197 Y HA 0.872 5.405 4.550 -0.029 0.000 0.331 197 Y C -0.532 174.967 175.900 -0.668 0.000 1.158 197 Y CA -0.967 56.779 58.100 -0.591 0.000 1.056 197 Y CB 1.106 39.418 38.460 -0.247 0.000 1.330 197 Y HN 1.817 nan 8.280 nan 0.000 0.457 198 A N 1.715 124.255 122.820 -0.467 0.000 2.435 198 A HA 0.796 5.099 4.320 -0.028 0.000 0.304 198 A C -1.866 175.561 177.584 -0.261 0.000 1.064 198 A CA -0.919 50.916 52.037 -0.336 0.000 0.727 198 A CB 1.686 20.620 19.000 -0.110 0.000 1.284 198 A HN 0.869 nan 8.150 nan 0.000 0.415 199 V N 2.820 122.689 119.914 -0.077 0.000 2.328 199 V HA 0.596 4.699 4.120 -0.028 0.000 0.278 199 V C 1.229 177.303 176.094 -0.035 0.000 1.021 199 V CA 0.791 63.117 62.300 0.044 0.000 0.838 199 V CB -0.023 31.881 31.823 0.136 0.000 0.999 199 V HN 2.079 nan 8.190 nan 0.000 0.447 200 G N 5.544 114.329 108.800 -0.026 0.000 2.622 200 G HA2 -0.301 3.642 3.960 -0.028 0.000 0.307 200 G HA3 -0.301 3.642 3.960 -0.028 0.000 0.307 200 G C 0.838 175.698 174.900 -0.066 0.000 1.226 200 G CA 0.457 45.523 45.100 -0.056 0.000 0.997 200 G HN 0.763 nan 8.290 nan 0.000 0.551 201 S N 1.906 117.567 115.700 -0.065 0.000 2.622 201 S HA 0.445 4.899 4.470 -0.028 0.000 0.236 201 S C 1.561 176.127 174.600 -0.058 0.000 0.956 201 S CA 0.959 59.124 58.200 -0.060 0.000 0.971 201 S CB -0.017 63.151 63.200 -0.054 0.000 0.782 201 S HN 1.077 nan 8.310 nan 0.000 0.468 202 G N 1.213 109.974 108.800 -0.064 0.000 3.078 202 G HA2 0.370 4.313 3.960 -0.028 0.000 0.163 202 G HA3 0.370 4.313 3.960 -0.028 0.000 0.163 202 G C -0.008 174.853 174.900 -0.066 0.000 1.894 202 G CA 0.230 45.291 45.100 -0.066 0.000 0.951 202 G HN 0.426 nan 8.290 nan 0.000 0.446 203 F N -1.145 118.683 119.950 -0.204 0.000 3.064 203 F HA 0.653 5.163 4.527 -0.028 0.000 0.353 203 F C -0.869 174.754 175.800 -0.294 0.000 1.393 203 F CA -0.895 56.944 58.000 -0.268 0.000 1.080 203 F CB 1.560 40.445 39.000 -0.191 0.000 1.619 203 F HN 0.224 nan 8.300 nan 0.000 0.465 204 S N 1.227 116.776 115.700 -0.251 0.000 2.721 204 S HA 0.462 4.915 4.470 -0.028 0.000 0.264 204 S C -1.059 173.522 174.600 -0.033 0.000 1.161 204 S CA -0.532 57.660 58.200 -0.013 0.000 1.113 204 S CB 1.063 64.342 63.200 0.132 0.000 1.079 204 S HN 0.686 nan 8.310 nan 0.000 0.479 205 T N 1.717 116.263 114.554 -0.015 0.000 3.032 205 T HA 0.401 4.734 4.350 -0.028 0.000 0.312 205 T C -0.598 174.137 174.700 0.059 0.000 1.078 205 T CA -0.382 61.743 62.100 0.042 0.000 1.028 205 T CB 1.016 69.931 68.868 0.079 0.000 1.091 205 T HN 0.331 nan 8.240 nan 0.000 0.457 206 S N 4.757 120.484 115.700 0.045 0.000 2.506 206 S HA 0.317 4.770 4.470 -0.028 0.000 0.291 206 S C 0.197 174.798 174.600 0.001 0.000 1.230 206 S CA -0.115 58.100 58.200 0.025 0.000 1.107 206 S CB -0.584 62.629 63.200 0.022 0.000 0.942 206 S HN 0.525 nan 8.310 nan 0.000 0.502 212 G N 1.559 110.282 108.800 -0.129 0.000 2.554 212 G HA2 0.548 4.491 3.960 -0.028 0.000 0.306 212 G HA3 0.548 4.491 3.960 -0.028 0.000 0.306 212 G C -0.947 174.059 174.900 0.176 0.000 1.320 212 G CA -0.699 44.444 45.100 0.072 0.000 0.800 212 G HN 0.591 nan 8.290 nan 0.000 0.481 213 I N -1.649 119.103 120.570 0.302 0.000 2.412 213 I HA 0.790 4.943 4.170 -0.028 0.000 0.296 213 I C 0.383 176.833 176.117 0.556 0.000 0.987 213 I CA -1.072 60.471 61.300 0.405 0.000 1.180 213 I CB 1.999 40.099 38.000 0.166 0.000 1.340 213 I HN 0.677 nan 8.210 nan 0.000 0.455 214 A N 4.424 127.632 122.820 0.647 0.000 2.476 214 A HA 0.202 4.505 4.320 -0.028 0.000 0.275 214 A C -0.416 177.471 177.584 0.506 0.000 1.133 214 A CA 0.156 52.521 52.037 0.546 0.000 0.797 214 A CB -0.283 18.944 19.000 0.379 0.000 1.081 214 A HN 0.766 nan 8.150 nan 0.000 0.510 215 D N 2.592 123.236 120.400 0.408 0.000 2.421 215 D HA 0.232 4.855 4.640 -0.028 0.000 0.254 215 D C 1.285 177.757 176.300 0.287 0.000 1.238 215 D CA 0.272 54.468 54.000 0.327 0.000 0.919 215 D CB 1.009 41.963 40.800 0.257 0.000 1.152 215 D HN 0.473 nan 8.370 nan 0.000 0.552 216 T N -0.322 114.388 114.554 0.260 0.000 3.072 216 T HA 0.041 4.375 4.350 -0.028 0.000 0.266 216 T C 1.669 176.515 174.700 0.243 0.000 1.127 216 T CA 0.690 62.935 62.100 0.241 0.000 1.107 216 T CB 0.102 69.112 68.868 0.236 0.000 0.910 216 T HN 0.300 nan 8.240 nan 0.000 0.513 217 G N 0.422 109.354 108.800 0.221 0.000 2.985 217 G HA2 0.249 4.192 3.960 -0.028 0.000 0.209 217 G HA3 0.249 4.192 3.960 -0.028 0.000 0.209 217 G C 0.277 175.289 174.900 0.188 0.000 1.165 217 G CA -0.108 45.108 45.100 0.194 0.000 0.776 217 G HN 0.497 nan 8.290 nan 0.000 0.541 218 T N 0.107 114.788 114.554 0.211 0.000 2.797 218 T HA 0.371 4.704 4.350 -0.028 0.000 0.279 218 T C 1.315 176.147 174.700 0.220 0.000 0.991 218 T CA -0.380 61.846 62.100 0.211 0.000 0.979 218 T CB 1.937 70.944 68.868 0.232 0.000 0.943 218 T HN -0.023 nan 8.240 nan 0.000 0.444 219 T N 3.016 117.685 114.554 0.191 0.000 2.770 219 T HA 0.112 4.445 4.350 -0.028 0.000 0.263 219 T C 0.924 175.676 174.700 0.087 0.000 1.039 219 T CA 0.949 63.153 62.100 0.174 0.000 1.142 219 T CB -0.083 68.846 68.868 0.102 0.000 0.868 219 T HN 0.325 nan 8.240 nan 0.000 0.435 220 L N 0.652 121.851 121.223 -0.039 0.000 2.400 220 L HA 0.532 4.855 4.340 -0.028 0.000 0.264 220 L C -0.433 176.219 176.870 -0.363 0.000 1.061 220 L CA -1.282 53.355 54.840 -0.339 0.000 0.799 220 L CB 0.736 42.406 42.059 -0.648 0.000 1.240 220 L HN 0.088 nan 8.230 nan 0.000 0.461 221 L N 1.275 122.205 121.223 -0.488 0.000 2.281 221 L HA 0.293 4.616 4.340 -0.028 0.000 0.285 221 L C -1.265 175.153 176.870 -0.754 0.000 1.074 221 L CA 0.289 54.808 54.840 -0.535 0.000 0.817 221 L CB -0.081 41.677 42.059 -0.502 0.000 1.168 221 L HN 0.199 nan 8.230 nan 0.000 0.434 222 Y N 6.019 126.111 120.300 -0.347 0.000 2.338 222 Y HA 0.620 5.154 4.550 -0.026 0.000 0.328 222 Y C -0.555 175.140 175.900 -0.341 0.000 0.965 222 Y CA -0.687 57.249 58.100 -0.273 0.000 1.208 222 Y CB 1.404 39.764 38.460 -0.167 0.000 1.132 222 Y HN 0.388 nan 8.280 nan 0.000 0.469 223 L N 5.520 126.629 121.223 -0.191 0.000 2.327 223 L HA 0.688 5.011 4.340 -0.028 0.000 0.258 223 L C -2.453 174.326 176.870 -0.152 0.000 1.024 223 L CA -3.095 51.583 54.840 -0.269 0.000 0.825 223 L CB 2.128 43.923 42.059 -0.440 0.000 1.386 223 L HN 0.308 nan 8.230 nan 0.000 0.417 224 P HA 0.143 nan 4.420 nan 0.000 0.270 224 P C -0.047 177.212 177.300 -0.068 0.000 1.223 224 P CA -0.022 63.030 63.100 -0.080 0.000 0.785 224 P CB 0.573 32.225 31.700 -0.079 0.000 0.923 225 A N 1.937 124.749 122.820 -0.013 0.000 1.883 225 A HA -0.207 4.096 4.320 -0.028 0.000 0.217 225 A C 2.045 179.638 177.584 0.016 0.000 1.186 225 A CA 2.740 54.796 52.037 0.031 0.000 0.624 225 A CB -2.256 16.776 19.000 0.052 0.000 0.822 225 A HN 0.657 nan 8.150 nan 0.000 0.444 226 T N -1.977 112.574 114.554 -0.005 0.000 2.653 226 T HA -0.205 4.128 4.350 -0.028 0.000 0.268 226 T C 1.671 176.336 174.700 -0.058 0.000 1.035 226 T CA 2.019 64.115 62.100 -0.007 0.000 1.154 226 T CB -0.962 67.906 68.868 0.000 0.000 0.862 226 T HN 0.120 nan 8.240 nan 0.000 0.441 227 V N 0.925 120.737 119.914 -0.171 0.000 2.407 227 V HA -0.040 4.063 4.120 -0.028 0.000 0.245 227 V C 2.962 178.904 176.094 -0.255 0.000 1.041 227 V CA 1.038 63.106 62.300 -0.386 0.000 1.040 227 V CB -0.466 31.008 31.823 -0.582 0.000 0.671 227 V HN 0.390 nan 8.190 nan 0.000 0.455 228 V N -0.246 119.538 119.914 -0.216 0.000 2.343 228 V HA -0.260 3.843 4.120 -0.028 0.000 0.247 228 V C 2.676 178.691 176.094 -0.132 0.000 1.051 228 V CA 2.318 64.495 62.300 -0.206 0.000 1.036 228 V CB -0.715 31.024 31.823 -0.140 0.000 0.654 228 V HN 0.606 nan 8.190 nan 0.000 0.451 229 S N 0.158 115.840 115.700 -0.030 0.000 2.359 229 S HA -0.274 4.179 4.470 -0.028 0.000 0.223 229 S C 2.214 176.839 174.600 0.043 0.000 1.039 229 S CA 1.911 60.144 58.200 0.055 0.000 1.042 229 S CB -0.508 62.767 63.200 0.125 0.000 0.915 229 S HN 0.644 nan 8.310 nan 0.000 0.439 230 A N -0.064 122.780 122.820 0.041 0.000 1.958 230 A HA -0.177 4.127 4.320 -0.028 0.000 0.221 230 A C 2.032 179.633 177.584 0.028 0.000 1.178 230 A CA 2.105 54.183 52.037 0.069 0.000 0.642 230 A CB -1.224 17.873 19.000 0.162 0.000 0.816 230 A HN 0.836 nan 8.150 nan 0.000 0.453 231 Y N -1.513 118.685 120.300 -0.170 0.000 2.130 231 Y HA -0.184 4.347 4.550 -0.031 0.000 0.287 231 Y C 2.156 177.798 175.900 -0.431 0.000 1.124 231 Y CA 1.904 59.798 58.100 -0.343 0.000 1.118 231 Y CB -0.489 37.603 38.460 -0.614 0.000 0.994 231 Y HN 0.409 nan 8.280 nan 0.000 0.497 232 W N 0.228 121.419 121.300 -0.182 0.000 2.421 232 W HA -0.090 4.556 4.660 -0.024 0.000 0.270 232 W C 2.522 178.954 176.519 -0.145 0.000 1.233 232 W CA 0.960 58.169 57.345 -0.226 0.000 1.226 232 W CB -0.480 28.807 29.460 -0.289 0.000 1.121 232 W HN 0.180 nan 8.180 nan 0.000 0.579 233 A N 0.030 122.888 122.820 0.063 0.000 2.076 233 A HA -0.227 4.076 4.320 -0.028 0.000 0.220 233 A C 1.901 179.474 177.584 -0.020 0.000 1.160 233 A CA 1.318 53.384 52.037 0.049 0.000 0.653 233 A CB -0.358 18.665 19.000 0.037 0.000 0.801 233 A HN 0.274 nan 8.150 nan 0.000 0.455 234 Q N -0.741 118.976 119.800 -0.138 0.000 2.425 234 Q HA 0.137 4.461 4.340 -0.028 0.000 0.204 234 Q C -0.195 175.713 176.000 -0.154 0.000 0.933 234 Q CA 0.385 56.078 55.803 -0.183 0.000 0.939 234 Q CB 0.155 28.729 28.738 -0.272 0.000 1.044 234 Q HN 0.396 nan 8.270 nan 0.000 0.513 235 V N 2.699 122.564 119.914 -0.083 0.000 2.328 235 V HA 0.158 4.261 4.120 -0.028 0.000 0.278 235 V C 0.064 176.232 176.094 0.124 0.000 1.021 235 V CA -0.765 61.553 62.300 0.031 0.000 0.838 235 V CB 1.300 33.207 31.823 0.141 0.000 0.999 235 V HN 0.138 nan 8.190 nan 0.000 0.447 236 S N 3.174 118.929 115.700 0.092 0.000 2.555 236 S HA 0.468 4.921 4.470 -0.028 0.000 0.293 236 S C 0.746 175.429 174.600 0.140 0.000 1.248 236 S CA 0.224 58.483 58.200 0.098 0.000 1.096 236 S CB 0.360 63.604 63.200 0.072 0.000 0.881 236 S HN 2.036 nan 8.310 nan 0.000 0.498 237 G N 2.507 111.385 108.800 0.131 0.000 2.826 237 G HA2 0.221 4.164 3.960 -0.028 0.000 0.623 237 G HA3 0.221 4.164 3.960 -0.028 0.000 0.623 237 G C -0.738 174.250 174.900 0.147 0.000 1.127 237 G CA -0.562 44.614 45.100 0.126 0.000 1.165 237 G HN 1.340 nan 8.290 nan 0.000 0.504 238 K N -1.310 119.128 120.400 0.062 0.000 3.120 238 K HA 0.514 4.817 4.320 -0.028 0.000 0.337 238 K C -0.689 175.737 176.600 -0.290 0.000 1.147 238 K CA -0.738 55.539 56.287 -0.017 0.000 0.901 238 K CB -0.011 32.470 32.500 -0.030 0.000 1.386 238 K HN 0.772 nan 8.250 nan 0.000 0.391 239 S N 0.740 116.082 115.700 -0.596 0.000 2.505 239 S HA 0.304 4.757 4.470 -0.028 0.000 0.276 239 S C -0.591 173.819 174.600 -0.316 0.000 1.274 239 S CA -0.390 57.364 58.200 -0.743 0.000 1.053 239 S CB 0.607 63.316 63.200 -0.817 0.000 0.919 239 S HN 0.445 nan 8.310 nan 0.000 0.490 240 S N 2.896 118.465 115.700 -0.219 0.000 2.442 240 S HA 0.245 4.698 4.470 -0.028 0.000 0.297 240 S C 1.386 175.933 174.600 -0.088 0.000 1.131 240 S CA -0.825 57.307 58.200 -0.113 0.000 1.092 240 S CB 1.076 64.239 63.200 -0.062 0.000 0.998 240 S HN 0.869 nan 8.310 nan 0.000 0.478 241 S N 3.789 119.448 115.700 -0.070 0.000 2.359 241 S HA -0.193 4.261 4.470 -0.028 0.000 0.223 241 S C 2.187 176.767 174.600 -0.033 0.000 1.039 241 S CA 1.718 59.891 58.200 -0.046 0.000 1.042 241 S CB -0.966 62.211 63.200 -0.038 0.000 0.915 241 S HN 0.842 nan 8.310 nan 0.000 0.439 242 S N 2.116 117.797 115.700 -0.032 0.000 2.359 242 S HA -0.140 4.313 4.470 -0.028 0.000 0.223 242 S C 2.051 176.636 174.600 -0.025 0.000 1.039 242 S CA 1.470 59.654 58.200 -0.026 0.000 1.042 242 S CB -1.105 62.080 63.200 -0.026 0.000 0.915 242 S HN 0.817 nan 8.310 nan 0.000 0.439 243 V N -0.298 119.606 119.914 -0.017 0.000 3.431 243 V HA 0.591 4.694 4.120 -0.028 0.000 0.253 243 V C 1.029 177.132 176.094 0.015 0.000 1.184 243 V CA 0.773 63.065 62.300 -0.013 0.000 1.104 243 V CB -0.506 31.323 31.823 0.010 0.000 0.799 243 V HN 1.186 nan 8.190 nan 0.000 0.462 244 G N -0.549 108.269 108.800 0.030 0.000 2.742 244 G HA2 0.432 4.375 3.960 -0.028 0.000 0.257 244 G HA3 0.432 4.375 3.960 -0.028 0.000 0.257 244 G C 0.610 175.581 174.900 0.119 0.000 1.143 244 G CA 0.003 45.128 45.100 0.041 0.000 1.064 244 G HN 2.216 nan 8.290 nan 0.000 0.529 245 G N -1.181 107.656 108.800 0.062 0.000 2.369 245 G HA2 0.462 4.405 3.960 -0.028 0.000 0.307 245 G HA3 0.462 4.405 3.960 -0.028 0.000 0.307 245 G C -0.575 174.255 174.900 -0.117 0.000 1.327 245 G CA -0.475 44.648 45.100 0.038 0.000 0.963 245 G HN 1.002 nan 8.290 nan 0.000 0.590 246 Y N 0.002 120.145 120.300 -0.261 0.000 2.442 246 Y HA 0.401 4.935 4.550 -0.026 0.000 0.330 246 Y C 1.356 176.945 175.900 -0.518 0.000 1.129 246 Y CA 0.773 58.572 58.100 -0.501 0.000 1.365 246 Y CB 1.161 39.039 38.460 -0.969 0.000 1.233 246 Y HN 0.712 nan 8.280 nan 0.000 0.529 247 V N 2.268 122.047 119.914 -0.226 0.000 3.046 247 V HA 0.835 4.939 4.120 -0.028 0.000 0.316 247 V C -0.953 175.110 176.094 -0.051 0.000 1.104 247 V CA -1.280 60.947 62.300 -0.120 0.000 1.006 247 V CB 2.047 33.850 31.823 -0.032 0.000 1.058 247 V HN 0.589 nan 8.190 nan 0.000 0.440 248 F N -0.238 119.633 119.950 -0.132 0.000 2.626 248 F HA 1.023 5.535 4.527 -0.026 0.000 0.311 248 F C -3.231 172.602 175.800 0.054 0.000 1.088 248 F CA -3.108 54.883 58.000 -0.015 0.000 0.949 248 F CB 1.199 40.255 39.000 0.093 0.000 1.322 248 F HN 0.354 nan 8.300 nan 0.000 0.461 249 P HA 0.189 nan 4.420 nan 0.000 0.276 249 P C 0.191 177.468 177.300 -0.040 0.000 1.235 249 P CA -0.270 62.827 63.100 -0.005 0.000 0.772 249 P CB 1.038 32.795 31.700 0.095 0.000 0.871 250 c N 1.491 120.010 118.600 -0.135 0.000 2.419 250 c HA -0.105 4.448 4.570 -0.028 0.000 0.283 250 c C 2.359 176.511 174.090 0.103 0.000 1.373 250 c CA 1.781 58.048 56.329 -0.104 0.000 1.781 250 c CB -1.720 40.745 42.510 -0.075 0.000 1.886 250 c HN 0.649 nan 8.230 nan 0.000 0.520 251 S N 0.454 116.216 115.700 0.103 0.000 2.603 251 S HA 0.344 4.797 4.470 -0.028 0.000 0.220 251 S C 0.702 175.405 174.600 0.172 0.000 0.967 251 S CA 0.466 58.739 58.200 0.122 0.000 0.920 251 S CB -0.184 63.065 63.200 0.081 0.000 0.773 251 S HN 0.565 nan 8.310 nan 0.000 0.529 252 A N 1.842 124.827 122.820 0.275 0.000 2.249 252 A HA 0.642 4.945 4.320 -0.028 0.000 0.281 252 A C 0.348 178.070 177.584 0.231 0.000 1.127 252 A CA -0.397 51.802 52.037 0.270 0.000 0.833 252 A CB 0.175 19.405 19.000 0.382 0.000 1.140 252 A HN 0.473 nan 8.150 nan 0.000 0.502 253 T N 0.294 114.924 114.554 0.126 0.000 2.833 253 T HA 0.543 4.876 4.350 -0.028 0.000 0.297 253 T C -0.436 174.248 174.700 -0.027 0.000 1.015 253 T CA -0.296 61.840 62.100 0.061 0.000 0.963 253 T CB 0.305 69.193 68.868 0.033 0.000 0.955 253 T HN 0.422 nan 8.240 nan 0.000 0.449 254 L N 5.409 126.603 121.223 -0.049 0.000 2.361 254 L HA 0.336 4.659 4.340 -0.028 0.000 0.278 254 L C -1.616 175.195 176.870 -0.098 0.000 1.113 254 L CA -1.847 52.909 54.840 -0.139 0.000 0.849 254 L CB 0.262 42.259 42.059 -0.103 0.000 1.155 254 L HN 0.402 nan 8.230 nan 0.000 0.452 255 P HA 0.096 nan 4.420 nan 0.000 0.272 255 P C -0.369 176.949 177.300 0.030 0.000 1.230 255 P CA -0.515 62.516 63.100 -0.115 0.000 0.788 255 P CB 0.881 32.432 31.700 -0.247 0.000 0.949 256 S N 0.995 116.704 115.700 0.015 0.000 2.608 256 S HA 0.379 4.832 4.470 -0.028 0.000 0.261 256 S C -0.492 174.216 174.600 0.180 0.000 1.314 256 S CA -0.376 57.848 58.200 0.040 0.000 0.992 256 S CB 0.070 63.238 63.200 -0.054 0.000 0.935 256 S HN 0.411 nan 8.310 nan 0.000 0.564 257 F N 0.611 120.555 119.950 -0.010 0.000 2.477 257 F HA 0.460 4.972 4.527 -0.026 0.000 0.335 257 F C -0.347 175.483 175.800 0.050 0.000 1.130 257 F CA -0.310 57.697 58.000 0.012 0.000 0.948 257 F CB 1.778 40.687 39.000 -0.151 0.000 1.154 257 F HN 0.656 nan 8.300 nan 0.000 0.439 258 T N 7.485 121.674 114.554 -0.607 0.000 2.767 258 T HA 0.468 4.802 4.350 -0.028 0.000 0.284 258 T C -0.836 173.706 174.700 -0.263 0.000 0.973 258 T CA -0.213 61.687 62.100 -0.333 0.000 0.996 258 T CB 0.347 69.097 68.868 -0.196 0.000 0.927 258 T HN 0.400 nan 8.240 nan 0.000 0.456 259 F N 0.362 120.305 119.950 -0.012 0.000 2.492 259 F HA 0.847 5.362 4.527 -0.021 0.000 0.327 259 F C 0.265 176.171 175.800 0.176 0.000 1.079 259 F CA -1.515 56.584 58.000 0.166 0.000 0.967 259 F CB 0.985 40.224 39.000 0.398 0.000 1.169 259 F HN 0.565 nan 8.300 nan 0.000 0.472 260 G N 1.685 110.769 108.800 0.474 0.000 2.319 260 G HA2 0.487 4.430 3.960 -0.028 0.000 0.308 260 G HA3 0.487 4.430 3.960 -0.028 0.000 0.308 260 G C -1.368 173.717 174.900 0.308 0.000 1.117 260 G CA -0.659 44.641 45.100 0.332 0.000 0.903 260 G HN 1.186 nan 8.290 nan 0.000 0.436 261 V N 4.287 124.253 119.914 0.087 0.000 2.293 261 V HA 0.718 4.822 4.120 -0.028 0.000 0.275 261 V C 0.890 177.031 176.094 0.079 0.000 1.021 261 V CA 0.931 63.296 62.300 0.108 0.000 0.815 261 V CB 0.049 31.787 31.823 -0.141 0.000 1.025 261 V HN 2.022 nan 8.190 nan 0.000 0.448 262 G N 5.843 114.730 108.800 0.146 0.000 2.574 262 G HA2 -0.340 3.603 3.960 -0.028 0.000 0.286 262 G HA3 -0.340 3.603 3.960 -0.028 0.000 0.286 262 G C 0.977 175.891 174.900 0.022 0.000 1.212 262 G CA 0.811 45.963 45.100 0.087 0.000 0.979 262 G HN 2.047 nan 8.290 nan 0.000 0.557 263 S N 0.619 116.307 115.700 -0.020 0.000 2.603 263 S HA 0.589 5.042 4.470 -0.028 0.000 0.220 263 S C 1.113 175.632 174.600 -0.135 0.000 0.967 263 S CA 1.280 59.430 58.200 -0.084 0.000 0.920 263 S CB 0.040 63.202 63.200 -0.063 0.000 0.773 263 S HN 1.947 nan 8.310 nan 0.000 0.529 264 A N 1.779 124.534 122.820 -0.109 0.000 2.257 264 A HA 0.763 5.067 4.320 -0.028 0.000 0.289 264 A C 0.313 177.775 177.584 -0.203 0.000 1.095 264 A CA -0.826 51.123 52.037 -0.147 0.000 0.836 264 A CB 0.672 19.604 19.000 -0.114 0.000 1.111 264 A HN 0.433 nan 8.150 nan 0.000 0.497 265 R N 0.099 120.454 120.500 -0.243 0.000 2.621 265 R HA 0.500 4.823 4.340 -0.028 0.000 0.284 265 R C -1.637 174.444 176.300 -0.366 0.000 0.998 265 R CA -0.597 55.327 56.100 -0.294 0.000 0.895 265 R CB 1.800 31.935 30.300 -0.274 0.000 1.195 265 R HN 0.585 nan 8.270 nan 0.000 0.450 266 I N 3.236 123.450 120.570 -0.592 0.000 2.418 266 I HA 0.303 4.456 4.170 -0.028 0.000 0.287 266 I C -0.113 175.722 176.117 -0.470 0.000 1.008 266 I CA -0.916 60.010 61.300 -0.624 0.000 1.104 266 I CB 1.915 39.239 38.000 -1.125 0.000 1.264 266 I HN 0.266 nan 8.210 nan 0.000 0.438 267 V N 7.112 126.867 119.914 -0.265 0.000 2.383 267 V HA 0.359 4.463 4.120 -0.028 0.000 0.275 267 V C 0.401 176.401 176.094 -0.157 0.000 1.036 267 V CA -0.525 61.668 62.300 -0.178 0.000 0.889 267 V CB 1.671 33.395 31.823 -0.164 0.000 0.985 267 V HN 0.439 nan 8.190 nan 0.000 0.459 268 I N 7.910 128.442 120.570 -0.064 0.000 2.379 268 I HA 0.257 4.410 4.170 -0.028 0.000 0.290 268 I C -2.243 173.680 176.117 -0.325 0.000 1.063 268 I CA -1.613 59.585 61.300 -0.170 0.000 1.351 268 I CB 0.624 38.669 38.000 0.074 0.000 1.410 268 I HN 0.389 nan 8.210 nan 0.000 0.505 269 P HA 0.048 nan 4.420 nan 0.000 0.271 269 P C 1.103 178.225 177.300 -0.297 0.000 1.216 269 P CA -0.049 62.744 63.100 -0.513 0.000 0.776 269 P CB 0.917 32.176 31.700 -0.734 0.000 0.881 270 G N 1.952 110.678 108.800 -0.123 0.000 2.516 270 G HA2 -0.260 3.684 3.960 -0.028 0.000 0.221 270 G HA3 -0.260 3.684 3.960 -0.028 0.000 0.221 270 G C 1.081 175.997 174.900 0.027 0.000 1.107 270 G CA 0.579 45.665 45.100 -0.024 0.000 0.747 270 G HN 0.422 nan 8.290 nan 0.000 0.567 271 D N -0.476 119.936 120.400 0.021 0.000 2.183 271 D HA -0.044 4.580 4.640 -0.028 0.000 0.203 271 D C 1.867 178.289 176.300 0.203 0.000 0.969 271 D CA 0.470 54.542 54.000 0.119 0.000 0.842 271 D CB -0.083 40.743 40.800 0.044 0.000 0.957 271 D HN 0.360 nan 8.370 nan 0.000 0.484 272 Y N 0.623 120.785 120.300 -0.230 0.000 2.421 272 Y HA -0.000 4.535 4.550 -0.024 0.000 0.292 272 Y C 2.190 178.138 175.900 0.081 0.000 1.136 272 Y CA 0.060 58.103 58.100 -0.094 0.000 1.255 272 Y CB -0.679 37.717 38.460 -0.107 0.000 0.991 272 Y HN 0.036 nan 8.280 nan 0.000 0.552 273 I N -0.907 119.814 120.570 0.252 0.000 3.251 273 I HA -0.063 4.090 4.170 -0.028 0.000 0.277 273 I C 0.459 176.822 176.117 0.410 0.000 1.268 273 I CA 0.356 61.812 61.300 0.259 0.000 1.449 273 I CB -0.071 37.946 38.000 0.027 0.000 1.083 273 I HN -0.094 nan 8.210 nan 0.000 0.464 274 D N 0.806 121.416 120.400 0.352 0.000 2.338 274 D HA 0.044 4.667 4.640 -0.028 0.000 0.255 274 D C -0.024 176.446 176.300 0.284 0.000 1.237 274 D CA 0.194 54.471 54.000 0.462 0.000 0.883 274 D CB 0.507 41.553 40.800 0.410 0.000 1.087 274 D HN 0.045 nan 8.370 nan 0.000 0.485 275 F N 2.069 122.261 119.950 0.403 0.000 2.668 275 F HA 0.310 4.820 4.527 -0.028 0.000 0.301 275 F C 1.478 177.439 175.800 0.268 0.000 1.106 275 F CA 0.345 58.547 58.000 0.337 0.000 1.289 275 F CB 0.344 39.593 39.000 0.415 0.000 1.006 275 F HN 0.593 nan 8.300 nan 0.000 0.535 276 G N 1.277 110.260 108.800 0.305 0.000 2.796 276 G HA2 -0.222 3.721 3.960 -0.028 0.000 0.226 276 G HA3 -0.222 3.721 3.960 -0.028 0.000 0.226 276 G C -2.795 172.171 174.900 0.111 0.000 1.381 276 G CA -1.377 43.817 45.100 0.157 0.000 0.867 276 G HN 0.017 nan 8.290 nan 0.000 0.552 277 P HA 0.229 nan 4.420 nan 0.000 0.263 277 P C 1.341 178.654 177.300 0.020 0.000 1.195 277 P CA 0.433 63.535 63.100 0.002 0.000 0.762 277 P CB 0.085 31.781 31.700 -0.007 0.000 0.799 278 I N -0.039 120.538 120.570 0.012 0.000 2.530 278 I HA -0.087 4.066 4.170 -0.028 0.000 0.257 278 I C 0.534 176.625 176.117 -0.044 0.000 1.179 278 I CA 1.420 62.714 61.300 -0.011 0.000 1.440 278 I CB -0.289 37.711 38.000 -0.001 0.000 1.087 278 I HN 0.069 nan 8.210 nan 0.000 0.440 279 S N -0.844 114.838 115.700 -0.029 0.000 2.579 279 S HA 0.456 4.909 4.470 -0.028 0.000 0.272 279 S C -0.348 174.239 174.600 -0.022 0.000 1.141 279 S CA -0.677 57.504 58.200 -0.031 0.000 0.843 279 S CB 1.773 64.953 63.200 -0.033 0.000 1.122 279 S HN 0.237 nan 8.310 nan 0.000 0.468 280 T N 1.937 116.478 114.554 -0.021 0.000 2.853 280 T HA 0.458 4.791 4.350 -0.028 0.000 0.298 280 T C 1.190 175.881 174.700 -0.016 0.000 0.978 280 T CA 1.168 63.258 62.100 -0.017 0.000 1.152 280 T CB 0.366 69.224 68.868 -0.017 0.000 0.914 280 T HN 1.201 nan 8.240 nan 0.000 0.539 281 G N 2.776 111.568 108.800 -0.013 0.000 2.163 281 G HA2 -0.223 3.721 3.960 -0.028 0.000 0.213 281 G HA3 -0.223 3.721 3.960 -0.028 0.000 0.213 281 G C 0.222 175.113 174.900 -0.014 0.000 0.991 281 G CA -0.259 44.834 45.100 -0.012 0.000 0.653 281 G HN 1.080 nan 8.290 nan 0.000 0.518 282 S N -1.512 114.138 115.700 -0.083 0.000 3.661 282 S HA -0.154 4.299 4.470 -0.028 0.000 0.856 282 S C 0.419 174.915 174.600 -0.173 0.000 1.259 282 S CA 0.732 58.853 58.200 -0.132 0.000 0.753 282 S CB -0.469 62.684 63.200 -0.078 0.000 0.736 282 S HN 1.490 nan 8.310 nan 0.000 0.290 283 c N 3.700 122.080 118.600 -0.367 0.000 2.634 283 c HA 0.712 5.265 4.570 -0.028 0.000 0.313 283 c C -0.067 173.899 174.090 -0.207 0.000 1.198 283 c CA -0.692 55.396 56.329 -0.401 0.000 1.605 283 c CB 1.004 42.929 42.510 -0.976 0.000 2.196 283 c HN 0.785 nan 8.230 nan 0.000 0.486 284 F N 2.306 122.250 119.950 -0.009 0.000 2.411 284 F HA 0.558 5.069 4.527 -0.027 0.000 0.350 284 F C 0.769 176.835 175.800 0.442 0.000 1.114 284 F CA -0.091 58.003 58.000 0.157 0.000 1.135 284 F CB 0.703 39.790 39.000 0.145 0.000 1.120 284 F HN 0.695 nan 8.300 nan 0.000 0.495 285 G N 2.771 111.431 108.800 -0.232 0.000 2.503 285 G HA2 0.397 4.340 3.960 -0.028 0.000 0.257 285 G HA3 0.397 4.340 3.960 -0.028 0.000 0.257 285 G C 0.701 175.521 174.900 -0.133 0.000 1.214 285 G CA -0.247 44.933 45.100 0.134 0.000 0.839 285 G HN 1.000 nan 8.290 nan 0.000 0.559 286 G N -0.364 108.537 108.800 0.169 0.000 3.126 286 G HA2 0.287 4.231 3.960 -0.028 0.000 0.224 286 G HA3 0.287 4.231 3.960 -0.028 0.000 0.224 286 G C 0.402 175.142 174.900 -0.267 0.000 1.142 286 G CA -0.215 44.851 45.100 -0.058 0.000 0.759 286 G HN 0.514 nan 8.290 nan 0.000 0.550 287 I N 1.294 121.713 120.570 -0.252 0.000 2.382 287 I HA 0.397 4.550 4.170 -0.028 0.000 0.286 287 I C -0.851 175.146 176.117 -0.200 0.000 1.002 287 I CA -0.640 60.406 61.300 -0.423 0.000 1.135 287 I CB 1.728 39.270 38.000 -0.763 0.000 1.288 287 I HN -0.077 nan 8.210 nan 0.000 0.448 288 Q N 3.417 123.032 119.800 -0.309 0.000 2.484 288 Q HA 0.451 4.775 4.340 -0.028 0.000 0.285 288 Q C -0.480 175.547 176.000 0.045 0.000 1.097 288 Q CA -0.684 55.074 55.803 -0.076 0.000 0.802 288 Q CB 2.507 31.206 28.738 -0.065 0.000 1.444 288 Q HN 0.646 nan 8.270 nan 0.000 0.429 295 A N 1.548 124.379 122.820 0.019 0.000 1.986 295 A HA 0.249 4.552 4.320 -0.028 0.000 0.220 295 A C 1.953 179.535 177.584 -0.004 0.000 1.171 295 A CA 1.906 53.949 52.037 0.010 0.000 0.640 295 A CB -1.287 17.727 19.000 0.023 0.000 0.811 295 A HN 1.249 nan 8.150 nan 0.000 0.451 296 G N -1.813 106.980 108.800 -0.012 0.000 3.434 296 G HA2 0.406 4.350 3.960 -0.028 0.000 0.258 296 G HA3 0.406 4.350 3.960 -0.028 0.000 0.258 296 G C 0.825 175.697 174.900 -0.047 0.000 1.128 296 G CA 0.404 45.491 45.100 -0.022 0.000 0.792 296 G HN 0.436 nan 8.290 nan 0.000 0.539 297 I N -1.299 119.229 120.570 -0.070 0.000 4.244 297 I HA 0.284 4.437 4.170 -0.028 0.000 0.318 297 I C 2.027 178.113 176.117 -0.052 0.000 1.282 297 I CA 0.659 61.903 61.300 -0.092 0.000 1.276 297 I CB 0.703 38.591 38.000 -0.187 0.000 1.183 297 I HN 0.148 nan 8.210 nan 0.000 0.431 298 G N 1.993 110.769 108.800 -0.039 0.000 2.176 298 G HA2 -0.274 3.669 3.960 -0.028 0.000 0.253 298 G HA3 -0.274 3.669 3.960 -0.028 0.000 0.253 298 G C 0.066 174.959 174.900 -0.012 0.000 0.979 298 G CA 0.254 45.346 45.100 -0.014 0.000 0.641 298 G HN 0.297 nan 8.290 nan 0.000 0.530 299 I N 0.604 121.151 120.570 -0.037 0.000 2.647 299 I HA 0.424 4.577 4.170 -0.028 0.000 0.295 299 I C -0.435 175.654 176.117 -0.045 0.000 1.078 299 I CA -1.030 60.249 61.300 -0.035 0.000 1.048 299 I CB 1.687 39.659 38.000 -0.047 0.000 1.239 299 I HN 0.154 nan 8.210 nan 0.000 0.421 300 N N 6.829 125.515 118.700 -0.024 0.000 2.488 300 N HA 0.484 5.208 4.740 -0.028 0.000 0.274 300 N C -1.166 174.351 175.510 0.012 0.000 1.111 300 N CA -0.189 52.841 53.050 -0.033 0.000 0.974 300 N CB 0.907 39.361 38.487 -0.056 0.000 1.089 300 N HN 0.330 nan 8.380 nan 0.000 0.465 301 I N 2.770 123.348 120.570 0.013 0.000 2.382 301 I HA 0.233 4.386 4.170 -0.028 0.000 0.286 301 I C -0.717 175.396 176.117 -0.007 0.000 1.002 301 I CA -0.626 60.738 61.300 0.107 0.000 1.135 301 I CB 0.873 38.974 38.000 0.169 0.000 1.288 301 I HN 0.391 nan 8.210 nan 0.000 0.448 302 F N 4.969 124.983 119.950 0.107 0.000 2.509 302 F HA 0.338 4.847 4.527 -0.030 0.000 0.350 302 F C 1.312 177.205 175.800 0.156 0.000 1.220 302 F CA -0.157 57.897 58.000 0.089 0.000 1.151 302 F CB 0.500 39.597 39.000 0.162 0.000 1.379 302 F HN 0.501 nan 8.300 nan 0.000 0.610 303 G N 1.530 110.455 108.800 0.208 0.000 2.525 303 G HA2 0.046 3.989 3.960 -0.028 0.000 0.287 303 G HA3 0.046 3.989 3.960 -0.028 0.000 0.287 303 G C 0.607 175.645 174.900 0.230 0.000 1.350 303 G CA -0.467 44.763 45.100 0.216 0.000 1.039 303 G HN 0.400 nan 8.290 nan 0.000 0.513 304 D N -0.980 119.570 120.400 0.251 0.000 2.149 304 D HA -0.138 4.485 4.640 -0.028 0.000 0.198 304 D C 2.715 179.198 176.300 0.305 0.000 0.990 304 D CA 0.743 54.916 54.000 0.287 0.000 0.839 304 D CB -0.246 40.804 40.800 0.416 0.000 0.948 304 D HN 0.065 nan 8.370 nan 0.000 0.460 305 V N 1.358 121.452 119.914 0.300 0.000 2.392 305 V HA -0.270 3.834 4.120 -0.028 0.000 0.249 305 V C 2.481 178.765 176.094 0.315 0.000 1.059 305 V CA 1.979 64.477 62.300 0.330 0.000 1.051 305 V CB -0.695 31.259 31.823 0.219 0.000 0.658 305 V HN 0.216 nan 8.190 nan 0.000 0.455 306 A N -0.459 122.514 122.820 0.255 0.000 1.903 306 A HA 0.029 4.333 4.320 -0.028 0.000 0.213 306 A C 2.138 179.980 177.584 0.430 0.000 1.185 306 A CA 1.117 53.364 52.037 0.351 0.000 0.628 306 A CB -0.369 18.784 19.000 0.255 0.000 0.830 306 A HN 0.485 nan 8.150 nan 0.000 0.446 307 L N 0.500 121.933 121.223 0.350 0.000 2.141 307 L HA -0.172 4.151 4.340 -0.028 0.000 0.209 307 L C 2.539 179.539 176.870 0.216 0.000 1.094 307 L CA 1.653 56.669 54.840 0.293 0.000 0.763 307 L CB -0.570 41.615 42.059 0.211 0.000 0.908 307 L HN 0.545 nan 8.230 nan 0.000 0.437 308 K N 1.271 121.804 120.400 0.221 0.000 2.360 308 K HA -0.113 4.190 4.320 -0.028 0.000 0.201 308 K C 1.704 178.481 176.600 0.295 0.000 1.046 308 K CA 1.430 57.828 56.287 0.186 0.000 0.945 308 K CB -0.131 32.458 32.500 0.148 0.000 0.750 308 K HN 0.252 nan 8.250 nan 0.000 0.464 309 A N 0.884 123.922 122.820 0.364 0.000 2.218 309 A HA 0.390 4.694 4.320 -0.028 0.000 0.209 309 A C 0.960 178.666 177.584 0.203 0.000 1.168 309 A CA 0.373 52.588 52.037 0.295 0.000 0.804 309 A CB -0.015 19.100 19.000 0.191 0.000 0.834 309 A HN 0.490 nan 8.150 nan 0.000 0.482 310 A N -1.227 121.731 122.820 0.229 0.000 2.386 310 A HA 0.667 4.971 4.320 -0.028 0.000 0.308 310 A C -0.890 176.779 177.584 0.141 0.000 1.128 310 A CA -0.623 51.535 52.037 0.201 0.000 0.789 310 A CB 0.576 19.784 19.000 0.348 0.000 1.325 310 A HN 0.501 nan 8.150 nan 0.000 0.437 311 F N 2.059 121.978 119.950 -0.051 0.000 2.404 311 F HA 0.543 5.053 4.527 -0.028 0.000 0.358 311 F C -0.548 175.050 175.800 -0.337 0.000 1.120 311 F CA -0.217 57.689 58.000 -0.157 0.000 1.144 311 F CB 0.862 39.797 39.000 -0.108 0.000 1.133 311 F HN 0.256 nan 8.300 nan 0.000 0.495 312 V N 7.147 126.516 119.914 -0.909 0.000 2.417 312 V HA 0.399 4.502 4.120 -0.028 0.000 0.291 312 V C -0.501 174.913 176.094 -1.134 0.000 1.024 312 V CA -0.930 60.756 62.300 -1.024 0.000 0.861 312 V CB 1.343 32.671 31.823 -0.826 0.000 0.985 312 V HN 0.532 nan 8.190 nan 0.000 0.436 313 V N 5.273 124.519 119.914 -1.114 0.000 2.370 313 V HA 0.434 4.537 4.120 -0.028 0.000 0.279 313 V C -0.560 174.925 176.094 -1.015 0.000 1.029 313 V CA -0.338 61.454 62.300 -0.847 0.000 0.870 313 V CB 1.173 32.682 31.823 -0.524 0.000 0.984 313 V HN 0.693 nan 8.190 nan 0.000 0.451 314 F N 3.666 122.914 119.950 -1.169 0.000 2.351 314 F HA 0.328 4.838 4.527 -0.028 0.000 0.362 314 F C 0.972 176.319 175.800 -0.756 0.000 1.131 314 F CA -0.749 56.421 58.000 -1.383 0.000 1.187 314 F CB 0.098 37.541 39.000 -2.594 0.000 1.434 314 F HN 0.431 nan 8.300 nan 0.000 0.553 315 N N 2.352 120.984 118.700 -0.115 0.000 2.416 315 N HA 0.033 4.756 4.740 -0.028 0.000 0.271 315 N C 0.586 176.366 175.510 0.452 0.000 1.245 315 N CA 0.203 53.352 53.050 0.165 0.000 0.940 315 N CB 1.068 39.649 38.487 0.158 0.000 1.175 315 N HN 0.781 nan 8.380 nan 0.000 0.483 316 G N 2.290 111.430 108.800 0.566 0.000 4.198 316 G HA2 0.419 4.362 3.960 -0.028 0.000 0.282 316 G HA3 0.419 4.362 3.960 -0.028 0.000 0.282 316 G C 0.237 175.379 174.900 0.404 0.000 1.262 316 G CA -0.390 45.148 45.100 0.729 0.000 1.473 316 G HN 0.603 nan 8.290 nan 0.000 0.624 317 A N 0.453 123.449 122.820 0.293 0.000 3.213 317 A HA 0.588 4.891 4.320 -0.028 0.000 0.308 317 A C 1.117 178.776 177.584 0.124 0.000 1.177 317 A CA 0.098 52.238 52.037 0.172 0.000 1.010 317 A CB -0.141 18.935 19.000 0.127 0.000 1.092 317 A HN 0.602 nan 8.150 nan 0.000 0.583 318 T N -0.275 114.353 114.554 0.123 0.000 5.658 318 T HA -0.100 4.233 4.350 -0.028 0.000 0.271 318 T C -2.597 172.130 174.700 0.045 0.000 2.170 318 T CA 1.475 63.614 62.100 0.066 0.000 3.657 318 T CB -1.555 67.340 68.868 0.045 0.000 0.929 318 T HN 0.717 nan 8.240 nan 0.000 1.134 319 P HA 0.586 nan 4.420 nan 0.000 0.388 319 P C -1.207 176.246 177.300 0.255 0.000 1.486 319 P CA -0.604 62.655 63.100 0.266 0.000 1.453 319 P CB 1.733 33.618 31.700 0.308 0.000 2.842 320 T N -1.056 113.673 114.554 0.292 0.000 2.926 320 T HA 0.811 5.144 4.350 -0.028 0.000 0.289 320 T C -0.974 173.857 174.700 0.218 0.000 1.054 320 T CA -0.873 61.378 62.100 0.251 0.000 1.015 320 T CB 1.282 70.272 68.868 0.204 0.000 1.167 320 T HN 0.218 nan 8.240 nan 0.000 0.526 321 L N 1.356 122.602 121.223 0.039 0.000 2.343 321 L HA 0.718 5.042 4.340 -0.028 0.000 0.278 321 L C 0.321 176.846 176.870 -0.576 0.000 0.996 321 L CA -0.050 54.554 54.840 -0.392 0.000 0.831 321 L CB 1.306 43.081 42.059 -0.473 0.000 1.232 321 L HN 1.109 nan 8.230 nan 0.000 0.413 322 G N 3.150 111.414 108.800 -0.894 0.000 2.371 322 G HA2 0.571 4.514 3.960 -0.028 0.000 0.326 322 G HA3 0.571 4.514 3.960 -0.028 0.000 0.326 322 G C -1.289 172.897 174.900 -1.191 0.000 1.127 322 G CA -0.284 44.110 45.100 -1.177 0.000 0.885 322 G HN 0.305 nan 8.290 nan 0.000 0.477 323 F N 0.972 120.540 119.950 -0.636 0.000 2.458 323 F HA 0.674 5.183 4.527 -0.029 0.000 0.336 323 F C 0.590 176.174 175.800 -0.360 0.000 1.114 323 F CA -0.503 57.230 58.000 -0.445 0.000 0.987 323 F CB 2.476 41.273 39.000 -0.339 0.000 1.130 323 F HN 0.641 nan 8.300 nan 0.000 0.458 324 A N 1.564 124.334 122.820 -0.085 0.000 2.423 324 A HA 0.739 5.042 4.320 -0.028 0.000 0.304 324 A C -0.553 177.063 177.584 0.054 0.000 1.104 324 A CA -0.793 51.210 52.037 -0.056 0.000 0.757 324 A CB 0.944 19.817 19.000 -0.211 0.000 1.313 324 A HN 0.612 nan 8.150 nan 0.000 0.423 325 S N 0.877 116.596 115.700 0.032 0.000 2.560 325 S HA 0.330 4.784 4.470 -0.028 0.000 0.284 325 S C 0.306 174.958 174.600 0.087 0.000 1.327 325 S CA 0.073 58.294 58.200 0.035 0.000 1.055 325 S CB 0.161 63.355 63.200 -0.010 0.000 0.868 325 S HN 0.706 nan 8.310 nan 0.000 0.506 326 K N 0.000 120.447 120.400 0.078 0.000 2.780 326 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 326 K CA 0.000 56.331 56.287 0.073 0.000 0.838 326 K CB 0.000 32.571 32.500 0.118 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543