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 2wog_1_A DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG LADKSSRKTY DATA SEQUENCE TFDMVFGAST KQIDVYRSVV CPILDEVIMG YNCTIFAYGQ TGTGKTFTME DATA SEQUENCE GERSPNEEYT WEEDPLAGII PRTLHQIFEK LTDNGTEFSV KVSLLEIYNE DATA SEQUENCE ELFDLLNPSS DVSERLQMFD DPRNKRGVII KGLEEITVHN KDEVYQILEK DATA SEQUENCE GAAKRTTAAT LMNAYSSRSH SVFSVTIHMK ETTIDGEELV KIGKLNLVDL DATA SEQUENCE AGSENXXXXX XXXXXXXXXX NINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKPE 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.595 176.600 -0.008 0.000 0.988 17 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 17 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 18 N N 2.669 121.359 118.700 -0.017 0.000 2.454 18 N HA 0.143 4.886 4.740 0.005 0.000 0.254 18 N C -0.113 175.383 175.510 -0.023 0.000 1.228 18 N CA 0.009 53.045 53.050 -0.023 0.000 0.900 18 N CB 0.404 38.869 38.487 -0.036 0.000 1.089 18 N HN 0.365 nan 8.380 nan 0.000 0.449 19 I N 1.667 122.224 120.570 -0.022 0.000 2.752 19 I HA -0.152 4.021 4.170 0.005 0.000 0.289 19 I C 0.711 176.805 176.117 -0.038 0.000 1.197 19 I CA 0.650 61.933 61.300 -0.029 0.000 1.432 19 I CB 0.158 38.141 38.000 -0.028 0.000 1.359 19 I HN 0.339 nan 8.210 nan 0.000 0.571 20 Q N 5.030 124.807 119.800 -0.039 0.000 2.243 20 Q HA 0.502 4.845 4.340 0.005 0.000 0.252 20 Q C -1.059 174.928 176.000 -0.022 0.000 0.909 20 Q CA -0.535 55.255 55.803 -0.022 0.000 0.922 20 Q CB 2.344 31.072 28.738 -0.017 0.000 1.215 20 Q HN 0.417 nan 8.270 nan 0.000 0.427 21 V N 3.144 123.081 119.914 0.038 0.000 2.483 21 V HA 0.453 4.576 4.120 0.005 0.000 0.297 21 V C -0.367 175.799 176.094 0.120 0.000 1.027 21 V CA -0.786 61.557 62.300 0.071 0.000 0.855 21 V CB 1.666 33.595 31.823 0.176 0.000 0.995 21 V HN 0.619 nan 8.190 nan 0.000 0.424 22 V N 3.467 123.391 119.914 0.017 0.000 2.919 22 V HA 0.884 5.007 4.120 0.005 0.000 0.316 22 V C -0.658 175.340 176.094 -0.160 0.000 1.077 22 V CA -0.702 61.596 62.300 -0.002 0.000 0.977 22 V CB 2.188 34.110 31.823 0.165 0.000 1.039 22 V HN 0.482 nan 8.190 nan 0.000 0.441 23 V N 3.594 123.377 119.914 -0.218 0.000 2.555 23 V HA 0.642 4.765 4.120 0.005 0.000 0.302 23 V C -0.038 176.080 176.094 0.040 0.000 1.038 23 V CA -0.620 61.536 62.300 -0.241 0.000 0.887 23 V CB 1.662 33.187 31.823 -0.497 0.000 0.991 23 V HN 1.049 nan 8.190 nan 0.000 0.434 24 R N 3.150 123.684 120.500 0.056 0.000 2.409 24 R HA 0.566 4.909 4.340 0.005 0.000 0.313 24 R C -1.062 175.257 176.300 0.032 0.000 0.953 24 R CA -0.319 55.852 56.100 0.118 0.000 0.849 24 R CB 1.294 31.649 30.300 0.093 0.000 1.171 24 R HN 0.796 nan 8.270 nan 0.000 0.458 25 C N 5.603 124.918 119.300 0.026 0.000 2.330 25 C HA 0.507 4.970 4.460 0.005 0.000 0.344 25 C C 0.394 175.357 174.990 -0.045 0.000 1.273 25 C CA -0.665 58.335 59.018 -0.030 0.000 1.879 25 C CB 0.063 27.775 27.740 -0.045 0.000 2.376 25 C HN 0.987 nan 8.230 nan 0.000 0.534 26 R N 5.796 126.243 120.500 -0.088 0.000 2.528 26 R HA 0.693 5.036 4.340 0.005 0.000 0.271 26 R C -2.700 173.499 176.300 -0.168 0.000 1.056 26 R CA -1.061 54.965 56.100 -0.122 0.000 1.117 26 R CB -0.113 30.097 30.300 -0.150 0.000 1.085 26 R HN 0.430 nan 8.270 nan 0.000 0.530 27 P HA 0.023 nan 4.420 nan 0.000 0.272 27 P C -0.676 176.533 177.300 -0.151 0.000 1.240 27 P CA -0.346 62.665 63.100 -0.148 0.000 0.791 27 P CB 0.282 31.944 31.700 -0.063 0.000 0.978 28 F N 0.585 120.519 119.950 -0.027 0.000 2.589 28 F HA -0.012 4.517 4.527 0.003 0.000 0.352 28 F C 1.654 177.431 175.800 -0.040 0.000 1.168 28 F CA 0.401 58.387 58.000 -0.024 0.000 1.353 28 F CB -0.008 38.987 39.000 -0.007 0.000 1.116 28 F HN 0.390 nan 8.300 nan 0.000 0.608 29 N N 1.509 120.323 118.700 0.191 0.000 2.502 29 N HA 0.290 5.033 4.740 0.005 0.000 0.280 29 N C 0.340 175.889 175.510 0.066 0.000 1.223 29 N CA -0.816 52.281 53.050 0.078 0.000 0.966 29 N CB 0.392 38.896 38.487 0.029 0.000 1.203 29 N HN 0.513 nan 8.380 nan 0.000 0.565 30 L N -0.375 120.865 121.223 0.028 0.000 2.046 30 L HA 0.075 4.418 4.340 0.005 0.000 0.208 30 L C 2.081 178.950 176.870 -0.001 0.000 1.077 30 L CA 2.127 56.973 54.840 0.010 0.000 0.747 30 L CB -1.116 40.946 42.059 0.005 0.000 0.896 30 L HN 0.776 nan 8.230 nan 0.000 0.432 31 A N -0.785 122.038 122.820 0.005 0.000 1.933 31 A HA -0.224 4.099 4.320 0.005 0.000 0.218 31 A C 2.146 179.724 177.584 -0.010 0.000 1.175 31 A CA 1.821 53.856 52.037 -0.003 0.000 0.628 31 A CB -0.600 18.402 19.000 0.003 0.000 0.814 31 A HN 0.621 nan 8.150 nan 0.000 0.444 32 E N -0.469 119.739 120.200 0.014 0.000 2.051 32 E HA -0.174 4.179 4.350 0.005 0.000 0.192 32 E C 2.337 178.859 176.600 -0.131 0.000 0.991 32 E CA 1.108 57.506 56.400 -0.004 0.000 0.799 32 E CB -0.188 29.607 29.700 0.158 0.000 0.748 32 E HN 0.517 nan 8.360 nan 0.000 0.449 33 R N 0.994 121.410 120.500 -0.139 0.000 2.103 33 R HA -0.156 4.187 4.340 0.005 0.000 0.242 33 R C 2.267 178.498 176.300 -0.115 0.000 1.142 33 R CA 1.397 57.392 56.100 -0.176 0.000 0.960 33 R CB -0.210 30.028 30.300 -0.104 0.000 0.858 33 R HN 0.069 nan 8.270 nan 0.000 0.439 34 K N 0.070 120.428 120.400 -0.070 0.000 2.147 34 K HA -0.077 4.246 4.320 0.005 0.000 0.205 34 K C 1.727 178.292 176.600 -0.059 0.000 1.049 34 K CA 1.300 57.555 56.287 -0.052 0.000 0.936 34 K CB 0.007 32.487 32.500 -0.033 0.000 0.722 34 K HN 0.150 nan 8.250 nan 0.000 0.446 35 A N 0.739 123.517 122.820 -0.069 0.000 2.278 35 A HA 0.063 4.386 4.320 0.005 0.000 0.212 35 A C 0.328 177.849 177.584 -0.105 0.000 1.213 35 A CA 0.091 52.085 52.037 -0.072 0.000 0.840 35 A CB -0.155 18.811 19.000 -0.058 0.000 0.866 35 A HN 0.171 nan 8.150 nan 0.000 0.489 36 S N -1.060 114.567 115.700 -0.121 0.000 3.559 36 S HA -0.182 4.291 4.470 0.005 0.000 0.369 36 S C 0.595 175.079 174.600 -0.193 0.000 0.987 36 S CA 0.308 58.425 58.200 -0.138 0.000 1.187 36 S CB -2.389 60.756 63.200 -0.091 0.000 0.914 36 S HN 1.679 nan 8.310 nan 0.000 0.480 37 A N 1.319 123.997 122.820 -0.236 0.000 2.540 37 A HA 0.407 4.730 4.320 0.005 0.000 0.239 37 A C 0.455 177.969 177.584 -0.116 0.000 1.061 37 A CA 0.361 52.277 52.037 -0.202 0.000 0.758 37 A CB 0.123 19.039 19.000 -0.140 0.000 0.991 37 A HN 0.517 nan 8.150 nan 0.000 0.502 38 H N 0.831 119.892 119.070 -0.014 0.000 2.483 38 H HA 0.492 5.051 4.556 0.005 0.000 0.338 38 H C 0.481 175.986 175.328 0.296 0.000 1.152 38 H CA -0.487 55.611 56.048 0.084 0.000 1.264 38 H CB 1.485 31.284 29.762 0.062 0.000 1.510 38 H HN 0.634 nan 8.280 nan 0.000 0.530 39 S N 1.044 117.035 115.700 0.485 0.000 2.562 39 S HA 0.292 4.765 4.470 0.005 0.000 0.275 39 S C 1.079 175.792 174.600 0.189 0.000 1.281 39 S CA -0.660 57.752 58.200 0.354 0.000 1.045 39 S CB -0.108 63.244 63.200 0.253 0.000 0.962 39 S HN 0.620 nan 8.310 nan 0.000 0.503 40 I N 2.018 122.662 120.570 0.124 0.000 4.050 40 I HA 0.506 4.679 4.170 0.005 0.000 0.327 40 I C -0.921 175.233 176.117 0.061 0.000 1.473 40 I CA -0.442 60.912 61.300 0.090 0.000 1.124 40 I CB 0.755 38.810 38.000 0.092 0.000 1.129 40 I HN 0.231 nan 8.210 nan 0.000 0.428 41 V N 2.226 122.161 119.914 0.036 0.000 2.487 41 V HA 0.489 4.612 4.120 0.005 0.000 0.298 41 V C -0.503 175.602 176.094 0.018 0.000 1.028 41 V CA -0.328 61.987 62.300 0.024 0.000 0.860 41 V CB 1.841 33.657 31.823 -0.012 0.000 0.991 41 V HN 0.164 nan 8.190 nan 0.000 0.427 42 E N 2.768 122.988 120.200 0.033 0.000 2.176 42 E HA 0.432 4.785 4.350 0.005 0.000 0.267 42 E C -1.187 175.433 176.600 0.033 0.000 0.893 42 E CA -0.290 56.126 56.400 0.026 0.000 0.761 42 E CB 1.959 31.675 29.700 0.026 0.000 1.133 42 E HN 0.655 nan 8.360 nan 0.000 0.409 43 C N 2.117 121.431 119.300 0.022 0.000 2.329 43 C HA 0.384 4.847 4.460 0.005 0.000 0.329 43 C C 0.251 175.249 174.990 0.014 0.000 1.275 43 C CA -0.780 58.252 59.018 0.023 0.000 1.726 43 C CB 0.574 28.322 27.740 0.012 0.000 2.291 43 C HN 0.567 nan 8.230 nan 0.000 0.514 44 D N 3.185 123.593 120.400 0.013 0.000 2.462 44 D HA 0.294 4.937 4.640 0.005 0.000 0.249 44 D C -1.797 174.493 176.300 -0.016 0.000 1.117 44 D CA -1.697 52.304 54.000 0.002 0.000 0.900 44 D CB 1.478 42.282 40.800 0.007 0.000 1.039 44 D HN 0.170 nan 8.370 nan 0.000 0.516 45 P HA -0.116 nan 4.420 nan 0.000 0.218 45 P C 1.608 178.870 177.300 -0.064 0.000 1.148 45 P CA 0.443 63.495 63.100 -0.081 0.000 0.822 45 P CB 0.637 32.293 31.700 -0.074 0.000 0.784 46 V N -0.130 119.764 119.914 -0.034 0.000 2.283 46 V HA -0.174 3.949 4.120 0.005 0.000 0.243 46 V C 2.218 178.299 176.094 -0.022 0.000 1.039 46 V CA 1.758 64.043 62.300 -0.026 0.000 1.016 46 V CB -0.879 30.935 31.823 -0.014 0.000 0.650 46 V HN 0.043 nan 8.190 nan 0.000 0.449 47 R N -0.183 120.308 120.500 -0.014 0.000 2.323 47 R HA 0.063 4.406 4.340 0.005 0.000 0.198 47 R C 0.474 176.773 176.300 -0.002 0.000 0.988 47 R CA 0.041 56.136 56.100 -0.009 0.000 1.041 47 R CB -0.109 30.188 30.300 -0.005 0.000 0.926 47 R HN 0.457 nan 8.270 nan 0.000 0.476 48 K N 0.965 121.361 120.400 -0.007 0.000 3.096 48 K HA -0.216 4.107 4.320 0.005 0.000 0.266 48 K C -0.878 175.769 176.600 0.078 0.000 1.043 48 K CA 0.850 57.144 56.287 0.013 0.000 0.758 48 K CB -1.210 31.297 32.500 0.012 0.000 1.260 48 K HN 0.370 nan 8.250 nan 0.000 0.481 49 E N -0.007 120.237 120.200 0.072 0.000 2.256 49 E HA 0.516 4.869 4.350 0.005 0.000 0.267 49 E C -0.789 175.896 176.600 0.141 0.000 0.892 49 E CA -1.038 55.426 56.400 0.107 0.000 0.775 49 E CB 2.370 32.096 29.700 0.044 0.000 1.207 49 E HN -0.005 nan 8.360 nan 0.000 0.420 50 V N 1.563 121.611 119.914 0.225 0.000 2.604 50 V HA 0.436 4.559 4.120 0.005 0.000 0.305 50 V C -0.554 175.655 176.094 0.192 0.000 1.043 50 V CA -0.631 61.791 62.300 0.203 0.000 0.888 50 V CB 1.855 33.840 31.823 0.270 0.000 0.995 50 V HN 0.559 nan 8.190 nan 0.000 0.429 51 S N 3.425 119.197 115.700 0.119 0.000 2.561 51 S HA 0.741 5.214 4.470 0.005 0.000 0.303 51 S C -1.041 173.612 174.600 0.088 0.000 1.110 51 S CA -0.428 57.820 58.200 0.081 0.000 1.034 51 S CB 1.498 64.717 63.200 0.031 0.000 1.010 51 S HN 0.489 nan 8.310 nan 0.000 0.482 52 V N 5.876 125.852 119.914 0.104 0.000 2.417 52 V HA 0.515 4.638 4.120 0.005 0.000 0.291 52 V C 0.424 176.560 176.094 0.069 0.000 1.024 52 V CA -0.891 61.470 62.300 0.102 0.000 0.861 52 V CB 1.392 33.305 31.823 0.150 0.000 0.985 52 V HN 0.861 nan 8.190 nan 0.000 0.436 53 R N 2.673 123.210 120.500 0.061 0.000 2.296 53 R HA 0.269 4.612 4.340 0.005 0.000 0.323 53 R C 0.912 177.246 176.300 0.057 0.000 1.067 53 R CA 0.535 56.666 56.100 0.052 0.000 0.946 53 R CB 0.759 31.091 30.300 0.054 0.000 0.991 53 R HN 0.940 nan 8.270 nan 0.000 0.448 54 T N -0.202 114.381 114.554 0.047 0.000 3.010 54 T HA 0.156 4.509 4.350 0.005 0.000 0.257 54 T C 1.210 175.935 174.700 0.042 0.000 1.020 54 T CA 0.216 62.346 62.100 0.049 0.000 0.938 54 T CB 0.954 69.850 68.868 0.046 0.000 1.049 54 T HN 0.558 nan 8.240 nan 0.000 0.522 55 G N 0.334 109.157 108.800 0.037 0.000 3.277 55 G HA2 0.518 4.481 3.960 0.005 0.000 0.243 55 G HA3 0.518 4.481 3.960 0.005 0.000 0.243 55 G C 1.050 175.971 174.900 0.035 0.000 1.107 55 G CA 0.134 45.253 45.100 0.032 0.000 0.771 55 G HN 0.825 nan 8.290 nan 0.000 0.544 56 G N 0.837 109.664 108.800 0.045 0.000 2.622 56 G HA2 -0.364 3.599 3.960 0.005 0.000 0.307 56 G HA3 -0.364 3.599 3.960 0.005 0.000 0.307 56 G C 1.136 176.065 174.900 0.048 0.000 1.226 56 G CA 0.544 45.674 45.100 0.050 0.000 0.997 56 G HN 0.469 nan 8.290 nan 0.000 0.551 57 L N 1.186 122.433 121.223 0.040 0.000 2.418 57 L HA 0.282 4.625 4.340 0.005 0.000 0.218 57 L C 3.230 180.117 176.870 0.028 0.000 1.125 57 L CA 1.338 56.200 54.840 0.037 0.000 0.835 57 L CB -0.465 41.612 42.059 0.029 0.000 0.953 57 L HN 0.691 nan 8.230 nan 0.000 0.454 58 A N -0.975 121.860 122.820 0.025 0.000 1.935 58 A HA -0.076 4.247 4.320 0.005 0.000 0.214 58 A C 0.610 178.205 177.584 0.018 0.000 1.178 58 A CA 0.937 52.986 52.037 0.019 0.000 0.640 58 A CB 0.080 19.091 19.000 0.018 0.000 0.825 58 A HN 0.312 nan 8.150 nan 0.000 0.447 59 D N -1.080 119.332 120.400 0.020 0.000 2.323 59 D HA 0.227 4.870 4.640 0.005 0.000 0.242 59 D C 0.314 176.625 176.300 0.019 0.000 1.347 59 D CA -0.401 53.608 54.000 0.016 0.000 0.988 59 D CB 0.642 41.451 40.800 0.014 0.000 1.314 59 D HN -0.040 nan 8.370 nan 0.000 0.564 60 K N 0.825 121.235 120.400 0.017 0.000 2.365 60 K HA -0.022 4.301 4.320 0.005 0.000 0.199 60 K C 1.448 178.057 176.600 0.014 0.000 1.045 60 K CA 0.727 57.025 56.287 0.018 0.000 0.962 60 K CB 0.178 32.687 32.500 0.015 0.000 0.759 60 K HN 0.444 nan 8.250 nan 0.000 0.469 61 S N 0.141 115.847 115.700 0.009 0.000 2.503 61 S HA -0.010 4.463 4.470 0.005 0.000 0.215 61 S C 0.953 175.555 174.600 0.002 0.000 1.003 61 S CA -0.420 57.783 58.200 0.004 0.000 0.910 61 S CB -0.126 63.075 63.200 0.000 0.000 0.790 61 S HN 0.170 nan 8.310 nan 0.000 0.514 62 S N 2.454 118.157 115.700 0.005 0.000 2.549 62 S HA 0.550 5.023 4.470 0.005 0.000 0.283 62 S C -0.120 174.482 174.600 0.004 0.000 1.320 62 S CA -0.700 57.501 58.200 0.001 0.000 1.058 62 S CB 0.512 63.715 63.200 0.006 0.000 0.882 62 S HN 0.353 nan 8.310 nan 0.000 0.498 63 R N 1.418 121.912 120.500 -0.010 0.000 2.836 63 R HA 0.566 4.909 4.340 0.005 0.000 0.269 63 R C -0.933 175.341 176.300 -0.043 0.000 1.010 63 R CA -0.900 55.192 56.100 -0.012 0.000 0.930 63 R CB 1.514 31.802 30.300 -0.021 0.000 1.218 63 R HN 0.637 nan 8.270 nan 0.000 0.473 64 K N 1.264 121.637 120.400 -0.046 0.000 2.345 64 K HA 0.488 4.811 4.320 0.005 0.000 0.255 64 K C -0.777 175.672 176.600 -0.253 0.000 0.934 64 K CA -0.543 55.639 56.287 -0.175 0.000 0.801 64 K CB 2.589 35.042 32.500 -0.078 0.000 1.137 64 K HN 0.479 nan 8.250 nan 0.000 0.424 65 T N 2.370 116.639 114.554 -0.474 0.000 2.841 65 T HA 0.573 4.926 4.350 0.005 0.000 0.283 65 T C -1.151 173.153 174.700 -0.660 0.000 1.000 65 T CA -0.534 61.357 62.100 -0.347 0.000 0.977 65 T CB 0.544 69.296 68.868 -0.193 0.000 0.979 65 T HN 0.297 nan 8.240 nan 0.000 0.446 66 Y N 0.540 120.777 120.300 -0.104 0.000 2.477 66 Y HA 0.559 5.112 4.550 0.006 0.000 0.347 66 Y C 0.527 176.305 175.900 -0.203 0.000 0.981 66 Y CA -1.035 56.882 58.100 -0.304 0.000 1.033 66 Y CB 2.114 40.410 38.460 -0.273 0.000 1.245 66 Y HN 0.565 nan 8.280 nan 0.000 0.455 67 T N 2.776 117.236 114.554 -0.156 0.000 2.795 67 T HA 0.702 5.055 4.350 0.005 0.000 0.282 67 T C -0.959 173.611 174.700 -0.217 0.000 0.980 67 T CA -0.153 61.907 62.100 -0.066 0.000 1.012 67 T CB 0.110 68.962 68.868 -0.027 0.000 0.936 67 T HN 0.406 nan 8.240 nan 0.000 0.457 68 F N 1.361 121.373 119.950 0.104 0.000 2.712 68 F HA 0.449 4.980 4.527 0.006 0.000 0.367 68 F C 1.580 177.383 175.800 0.005 0.000 1.132 68 F CA -0.920 57.123 58.000 0.072 0.000 1.066 68 F CB 1.308 40.341 39.000 0.056 0.000 1.416 68 F HN 0.518 nan 8.300 nan 0.000 0.515 69 D N 0.180 120.706 120.400 0.211 0.000 2.224 69 D HA 0.025 4.668 4.640 0.005 0.000 0.205 69 D C 0.221 176.535 176.300 0.024 0.000 0.965 69 D CA 1.621 55.668 54.000 0.078 0.000 0.852 69 D CB 0.395 41.226 40.800 0.052 0.000 0.947 69 D HN 0.218 nan 8.370 nan 0.000 0.494 70 M N -0.296 119.306 119.600 0.004 0.000 2.603 70 M HA 0.291 4.774 4.480 0.005 0.000 0.275 70 M C -1.635 174.509 176.300 -0.261 0.000 1.226 70 M CA -0.644 54.537 55.300 -0.199 0.000 0.870 70 M CB 3.606 36.002 32.600 -0.341 0.000 1.716 70 M HN -0.441 nan 8.290 nan 0.000 0.482 71 V N 1.876 121.517 119.914 -0.455 0.000 2.623 71 V HA 0.541 4.664 4.120 0.005 0.000 0.304 71 V C -1.645 174.155 176.094 -0.491 0.000 1.054 71 V CA -0.505 61.607 62.300 -0.313 0.000 0.882 71 V CB 2.087 33.861 31.823 -0.083 0.000 1.002 71 V HN 0.623 nan 8.190 nan 0.000 0.424 72 F N 2.852 122.793 119.950 -0.014 0.000 2.402 72 F HA 0.730 5.261 4.527 0.006 0.000 0.355 72 F C 1.019 176.810 175.800 -0.015 0.000 1.123 72 F CA -0.461 57.534 58.000 -0.008 0.000 1.021 72 F CB 1.714 40.711 39.000 -0.006 0.000 1.160 72 F HN 0.579 nan 8.300 nan 0.000 0.451 73 G N 0.986 109.865 108.800 0.131 0.000 2.621 73 G HA2 0.405 4.368 3.960 0.005 0.000 0.271 73 G HA3 0.405 4.368 3.960 0.005 0.000 0.271 73 G C 0.928 175.864 174.900 0.060 0.000 1.236 73 G CA -0.186 44.954 45.100 0.067 0.000 0.958 73 G HN 0.841 nan 8.290 nan 0.000 0.512 74 A N -0.325 122.498 122.820 0.005 0.000 2.032 74 A HA -0.088 4.235 4.320 0.005 0.000 0.221 74 A C 2.497 180.087 177.584 0.010 0.000 1.165 74 A CA 2.584 54.608 52.037 -0.021 0.000 0.645 74 A CB -0.607 18.349 19.000 -0.073 0.000 0.807 74 A HN 1.259 nan 8.150 nan 0.000 0.453 75 S N -1.143 114.577 115.700 0.033 0.000 2.603 75 S HA 0.058 4.531 4.470 0.005 0.000 0.220 75 S C 0.653 175.291 174.600 0.064 0.000 0.967 75 S CA 0.484 58.711 58.200 0.044 0.000 0.920 75 S CB -0.780 62.446 63.200 0.043 0.000 0.773 75 S HN 0.353 nan 8.310 nan 0.000 0.529 76 T N 4.116 118.723 114.554 0.088 0.000 2.902 76 T HA 0.225 4.578 4.350 0.005 0.000 0.301 76 T C 0.122 174.860 174.700 0.064 0.000 1.012 76 T CA 0.002 62.164 62.100 0.103 0.000 1.151 76 T CB 0.408 69.369 68.868 0.155 0.000 0.946 76 T HN 0.168 nan 8.240 nan 0.000 0.542 77 K N 2.679 123.107 120.400 0.047 0.000 2.106 77 K HA 0.304 4.627 4.320 0.005 0.000 0.246 77 K C 1.526 178.125 176.600 -0.002 0.000 0.987 77 K CA -0.865 55.447 56.287 0.043 0.000 0.904 77 K CB 0.797 33.316 32.500 0.031 0.000 1.071 77 K HN 0.453 nan 8.250 nan 0.000 0.453 78 Q N 0.631 120.424 119.800 -0.012 0.000 2.112 78 Q HA -0.166 4.177 4.340 0.005 0.000 0.206 78 Q C 1.891 177.858 176.000 -0.055 0.000 0.987 78 Q CA 1.460 57.213 55.803 -0.084 0.000 0.858 78 Q CB -0.236 28.402 28.738 -0.167 0.000 0.905 78 Q HN 0.591 nan 8.270 nan 0.000 0.420 79 I N 1.223 121.774 120.570 -0.032 0.000 2.361 79 I HA -0.256 3.917 4.170 0.005 0.000 0.251 79 I C 1.166 177.308 176.117 0.041 0.000 1.133 79 I CA 1.112 62.421 61.300 0.015 0.000 1.413 79 I CB 0.032 38.029 38.000 -0.004 0.000 1.073 79 I HN 0.086 nan 8.210 nan 0.000 0.424 80 D N 0.083 120.486 120.400 0.004 0.000 2.117 80 D HA -0.146 4.497 4.640 0.005 0.000 0.198 80 D C 2.357 178.604 176.300 -0.087 0.000 0.982 80 D CA 1.196 55.204 54.000 0.013 0.000 0.828 80 D CB -0.384 40.449 40.800 0.054 0.000 0.967 80 D HN 0.256 nan 8.370 nan 0.000 0.464 81 V N 0.865 120.628 119.914 -0.251 0.000 2.261 81 V HA -0.290 3.833 4.120 0.005 0.000 0.246 81 V C 2.257 178.241 176.094 -0.183 0.000 1.047 81 V CA 1.489 63.531 62.300 -0.431 0.000 1.015 81 V CB -0.735 30.845 31.823 -0.405 0.000 0.642 81 V HN 0.143 nan 8.190 nan 0.000 0.446 82 Y N 0.998 121.211 120.300 -0.145 0.000 2.069 82 Y HA -0.343 4.210 4.550 0.006 0.000 0.278 82 Y C 2.820 178.698 175.900 -0.037 0.000 1.175 82 Y CA 2.287 60.341 58.100 -0.078 0.000 1.134 82 Y CB -0.160 38.263 38.460 -0.062 0.000 0.965 82 Y HN 0.086 nan 8.280 nan 0.000 0.498 83 R N -0.784 119.697 120.500 -0.032 0.000 2.081 83 R HA -0.142 4.201 4.340 0.005 0.000 0.235 83 R C 2.392 178.648 176.300 -0.073 0.000 1.131 83 R CA 1.723 57.799 56.100 -0.039 0.000 0.960 83 R CB -0.373 29.958 30.300 0.052 0.000 0.856 83 R HN 0.266 nan 8.270 nan 0.000 0.436 84 S N -0.403 115.289 115.700 -0.013 0.000 2.395 84 S HA -0.018 4.455 4.470 0.005 0.000 0.225 84 S C 1.919 176.533 174.600 0.022 0.000 1.027 84 S CA 0.809 59.050 58.200 0.070 0.000 0.965 84 S CB 0.290 63.667 63.200 0.296 0.000 0.812 84 S HN 0.059 nan 8.310 nan 0.000 0.482 85 V N 0.459 120.343 119.914 -0.050 0.000 2.743 85 V HA 0.105 4.229 4.120 0.005 0.000 0.237 85 V C 2.113 178.112 176.094 -0.158 0.000 1.113 85 V CA 0.597 62.867 62.300 -0.051 0.000 1.141 85 V CB -0.225 31.578 31.823 -0.033 0.000 0.873 85 V HN 0.273 nan 8.190 nan 0.000 0.486 86 V N -0.875 118.851 119.914 -0.313 0.000 2.346 86 V HA -0.217 3.906 4.120 0.005 0.000 0.244 86 V C 2.516 178.347 176.094 -0.437 0.000 1.037 86 V CA 1.803 63.868 62.300 -0.391 0.000 1.029 86 V CB -0.554 30.965 31.823 -0.507 0.000 0.663 86 V HN 0.703 nan 8.190 nan 0.000 0.454 87 C N 1.678 120.610 119.300 -0.613 0.000 2.376 87 C HA -0.131 4.332 4.460 0.005 0.000 0.275 87 C C 0.620 175.509 174.990 -0.169 0.000 1.200 87 C CA 2.249 61.061 59.018 -0.344 0.000 1.756 87 C CB -1.637 25.956 27.740 -0.245 0.000 2.050 87 C HN 0.452 nan 8.230 nan 0.000 0.460 88 P HA -0.045 nan 4.420 nan 0.000 0.217 88 P C 1.549 178.792 177.300 -0.094 0.000 1.150 88 P CA 1.608 64.650 63.100 -0.097 0.000 0.832 88 P CB -0.277 31.374 31.700 -0.081 0.000 0.787 89 I N -1.235 119.275 120.570 -0.100 0.000 2.252 89 I HA -0.202 3.971 4.170 0.005 0.000 0.245 89 I C 2.320 178.406 176.117 -0.051 0.000 1.102 89 I CA 0.888 62.143 61.300 -0.075 0.000 1.385 89 I CB -0.626 37.339 38.000 -0.060 0.000 1.064 89 I HN -0.113 nan 8.210 nan 0.000 0.414 90 L N 0.768 121.961 121.223 -0.050 0.000 2.083 90 L HA -0.248 4.095 4.340 0.005 0.000 0.209 90 L C 1.932 178.791 176.870 -0.018 0.000 1.083 90 L CA 1.976 56.809 54.840 -0.012 0.000 0.752 90 L CB -0.769 41.301 42.059 0.018 0.000 0.899 90 L HN 0.198 nan 8.230 nan 0.000 0.433 91 D N -0.467 119.911 120.400 -0.037 0.000 2.149 91 D HA -0.251 4.392 4.640 0.005 0.000 0.198 91 D C 2.025 178.309 176.300 -0.026 0.000 0.990 91 D CA 1.484 55.465 54.000 -0.033 0.000 0.839 91 D CB 0.093 40.869 40.800 -0.041 0.000 0.948 91 D HN 0.614 nan 8.370 nan 0.000 0.460 92 E N 0.414 120.583 120.200 -0.053 0.000 2.072 92 E HA -0.115 4.238 4.350 0.005 0.000 0.190 92 E C 2.094 178.728 176.600 0.057 0.000 0.982 92 E CA 0.565 56.918 56.400 -0.078 0.000 0.803 92 E CB 0.177 29.745 29.700 -0.221 0.000 0.755 92 E HN -0.039 nan 8.360 nan 0.000 0.453 93 V N 1.298 121.240 119.914 0.046 0.000 2.287 93 V HA -0.292 3.831 4.120 0.005 0.000 0.248 93 V C 2.361 178.498 176.094 0.072 0.000 1.053 93 V CA 1.867 64.215 62.300 0.080 0.000 1.027 93 V CB -0.435 31.422 31.823 0.056 0.000 0.646 93 V HN 0.377 nan 8.190 nan 0.000 0.447 94 I N -0.563 120.027 120.570 0.033 0.000 2.454 94 I HA -0.260 3.913 4.170 0.005 0.000 0.254 94 I C 2.266 178.403 176.117 0.033 0.000 1.156 94 I CA 1.479 62.783 61.300 0.006 0.000 1.433 94 I CB -0.236 37.742 38.000 -0.038 0.000 1.082 94 I HN 0.303 nan 8.210 nan 0.000 0.432 95 M N -0.097 119.557 119.600 0.091 0.000 2.619 95 M HA 0.113 4.596 4.480 0.005 0.000 0.251 95 M C 1.349 177.727 176.300 0.129 0.000 1.106 95 M CA 0.942 56.324 55.300 0.138 0.000 1.086 95 M CB -0.052 32.697 32.600 0.249 0.000 1.465 95 M HN 0.437 nan 8.290 nan 0.000 0.506 96 G N 0.233 109.105 108.800 0.121 0.000 2.140 96 G HA2 -0.228 3.735 3.960 0.005 0.000 0.211 96 G HA3 -0.228 3.735 3.960 0.005 0.000 0.211 96 G C -0.431 174.477 174.900 0.013 0.000 1.013 96 G CA -0.567 44.557 45.100 0.040 0.000 0.705 96 G HN 0.387 nan 8.290 nan 0.000 0.508 97 Y N 0.295 120.597 120.300 0.004 0.000 2.458 97 Y HA 0.618 5.171 4.550 0.005 0.000 0.322 97 Y C 0.835 176.743 175.900 0.013 0.000 1.259 97 Y CA -0.988 57.116 58.100 0.007 0.000 1.302 97 Y CB 0.777 39.240 38.460 0.005 0.000 1.314 97 Y HN 0.098 nan 8.280 nan 0.000 0.509 98 N N 0.254 119.074 118.700 0.200 0.000 2.430 98 N HA 0.477 5.220 4.740 0.005 0.000 0.292 98 N C -1.461 174.120 175.510 0.118 0.000 1.051 98 N CA -0.212 52.911 53.050 0.123 0.000 0.917 98 N CB 1.440 39.976 38.487 0.080 0.000 1.164 98 N HN 0.467 nan 8.380 nan 0.000 0.484 99 C N 0.259 119.614 119.300 0.092 0.000 2.797 99 C HA 0.666 5.129 4.460 0.005 0.000 0.306 99 C C -0.029 175.014 174.990 0.088 0.000 1.207 99 C CA -0.563 58.499 59.018 0.074 0.000 1.507 99 C CB 1.952 29.720 27.740 0.047 0.000 2.028 99 C HN 0.599 nan 8.230 nan 0.000 0.475 100 T N 2.466 117.077 114.554 0.094 0.000 2.861 100 T HA 0.651 5.004 4.350 0.005 0.000 0.287 100 T C -0.823 173.947 174.700 0.116 0.000 1.003 100 T CA -0.183 61.998 62.100 0.135 0.000 0.977 100 T CB 0.859 69.838 68.868 0.184 0.000 0.996 100 T HN 0.465 nan 8.240 nan 0.000 0.448 101 I N 4.227 124.876 120.570 0.132 0.000 2.406 101 I HA 0.572 4.745 4.170 0.005 0.000 0.290 101 I C -0.712 175.530 176.117 0.209 0.000 0.999 101 I CA -1.092 60.262 61.300 0.089 0.000 1.124 101 I CB 1.206 39.241 38.000 0.058 0.000 1.289 101 I HN 0.633 nan 8.210 nan 0.000 0.441 102 F N 4.311 124.316 119.950 0.092 0.000 2.546 102 F HA 0.938 5.467 4.527 0.004 0.000 0.320 102 F C -0.403 175.469 175.800 0.120 0.000 1.076 102 F CA -0.970 57.096 58.000 0.111 0.000 0.928 102 F CB 1.376 40.455 39.000 0.132 0.000 1.189 102 F HN 0.396 nan 8.300 nan 0.000 0.465 103 A N 3.085 126.128 122.820 0.371 0.000 2.292 103 A HA 0.647 4.970 4.320 0.005 0.000 0.319 103 A C -2.075 175.709 177.584 0.334 0.000 1.206 103 A CA -0.607 51.579 52.037 0.249 0.000 0.835 103 A CB 0.539 19.623 19.000 0.140 0.000 1.164 103 A HN 0.918 nan 8.150 nan 0.000 0.505 104 Y N 1.343 121.740 120.300 0.162 0.000 2.406 104 Y HA 0.612 5.166 4.550 0.007 0.000 0.340 104 Y C 0.138 176.045 175.900 0.011 0.000 0.975 104 Y CA 0.352 58.522 58.100 0.117 0.000 1.056 104 Y CB 1.866 40.450 38.460 0.206 0.000 1.210 104 Y HN 1.369 nan 8.280 nan 0.000 0.448 105 G N 4.496 112.971 108.800 -0.543 0.000 2.336 105 G HA2 0.212 4.175 3.960 0.005 0.000 0.300 105 G HA3 0.212 4.175 3.960 0.005 0.000 0.300 105 G C -1.918 172.795 174.900 -0.311 0.000 1.375 105 G CA -0.853 44.069 45.100 -0.298 0.000 0.885 105 G HN 0.861 nan 8.290 nan 0.000 0.599 106 Q N -0.215 119.473 119.800 -0.186 0.000 2.421 106 Q HA 0.489 4.832 4.340 0.005 0.000 0.255 106 Q C -0.027 175.900 176.000 -0.122 0.000 1.013 106 Q CA 0.184 55.894 55.803 -0.155 0.000 0.895 106 Q CB 0.442 29.124 28.738 -0.094 0.000 1.271 106 Q HN 0.390 nan 8.270 nan 0.000 0.460 107 T N 1.657 116.145 114.554 -0.111 0.000 2.905 107 T HA 0.282 4.635 4.350 0.005 0.000 0.299 107 T C 1.019 175.686 174.700 -0.055 0.000 1.024 107 T CA 1.128 63.180 62.100 -0.080 0.000 1.151 107 T CB 0.061 68.888 68.868 -0.069 0.000 0.987 107 T HN 0.982 nan 8.240 nan 0.000 0.535 108 G N 2.398 111.172 108.800 -0.043 0.000 2.176 108 G HA2 -0.306 3.657 3.960 0.005 0.000 0.232 108 G HA3 -0.306 3.657 3.960 0.005 0.000 0.232 108 G C 0.910 175.784 174.900 -0.043 0.000 0.986 108 G CA 0.618 45.697 45.100 -0.035 0.000 0.643 108 G HN 0.982 nan 8.290 nan 0.000 0.522 109 T N -2.228 112.299 114.554 -0.045 0.000 3.044 109 T HA 0.478 4.831 4.350 0.005 0.000 0.250 109 T C 1.969 176.648 174.700 -0.035 0.000 1.081 109 T CA 1.520 63.591 62.100 -0.048 0.000 1.040 109 T CB 0.680 69.519 68.868 -0.047 0.000 0.962 109 T HN 2.147 nan 8.240 nan 0.000 0.506 110 G N 1.394 110.192 108.800 -0.005 0.000 2.145 110 G HA2 -0.171 3.792 3.960 0.005 0.000 0.145 110 G HA3 -0.171 3.792 3.960 0.005 0.000 0.145 110 G C 0.637 175.602 174.900 0.107 0.000 1.017 110 G CA 0.091 45.230 45.100 0.066 0.000 0.682 110 G HN 0.454 nan 8.290 nan 0.000 0.504 111 K N -0.267 120.165 120.400 0.054 0.000 2.009 111 K HA -0.078 4.245 4.320 0.005 0.000 0.210 111 K C 2.520 179.161 176.600 0.069 0.000 1.049 111 K CA 1.986 58.305 56.287 0.054 0.000 0.929 111 K CB -0.268 32.243 32.500 0.018 0.000 0.714 111 K HN 0.309 nan 8.250 nan 0.000 0.440 112 T N 1.028 115.625 114.554 0.070 0.000 2.812 112 T HA -0.108 4.245 4.350 0.005 0.000 0.264 112 T C 1.489 176.237 174.700 0.079 0.000 1.042 112 T CA 0.870 63.007 62.100 0.062 0.000 1.140 112 T CB -0.338 68.564 68.868 0.057 0.000 0.870 112 T HN 0.157 nan 8.240 nan 0.000 0.445 113 F N 2.239 122.180 119.950 -0.016 0.000 2.120 113 F HA -0.216 4.311 4.527 0.000 0.000 0.300 113 F C 2.406 178.191 175.800 -0.026 0.000 1.095 113 F CA 1.524 59.512 58.000 -0.020 0.000 1.249 113 F CB -0.735 38.252 39.000 -0.023 0.000 0.995 113 F HN 0.078 nan 8.300 nan 0.000 0.480 114 T N 0.469 115.063 114.554 0.068 0.000 2.770 114 T HA -0.139 4.214 4.350 0.005 0.000 0.263 114 T C 1.964 176.616 174.700 -0.080 0.000 1.039 114 T CA 1.566 63.647 62.100 -0.032 0.000 1.142 114 T CB -0.111 68.781 68.868 0.041 0.000 0.868 114 T HN 0.112 nan 8.240 nan 0.000 0.435 115 M N 0.897 120.478 119.600 -0.032 0.000 2.236 115 M HA 0.135 4.618 4.480 0.005 0.000 0.266 115 M C 1.885 178.136 176.300 -0.082 0.000 1.070 115 M CA 1.348 56.631 55.300 -0.028 0.000 1.137 115 M CB -0.768 31.846 32.600 0.023 0.000 1.378 115 M HN 0.347 nan 8.290 nan 0.000 0.426 116 E N -0.835 119.306 120.200 -0.098 0.000 2.288 116 E HA 0.369 4.722 4.350 0.005 0.000 0.200 116 E C 0.971 177.471 176.600 -0.167 0.000 0.880 116 E CA 0.419 56.744 56.400 -0.125 0.000 0.971 116 E CB 0.552 30.204 29.700 -0.081 0.000 0.954 116 E HN 0.435 nan 8.360 nan 0.000 0.489 117 G N 1.471 110.134 108.800 -0.229 0.000 2.660 117 G HA2 -0.213 3.750 3.960 0.005 0.000 0.215 117 G HA3 -0.213 3.750 3.960 0.005 0.000 0.215 117 G C -0.756 174.046 174.900 -0.162 0.000 1.345 117 G CA -0.262 44.613 45.100 -0.374 0.000 0.877 117 G HN 0.174 nan 8.290 nan 0.000 0.549 118 E N -0.712 119.414 120.200 -0.122 0.000 2.446 118 E HA 0.622 4.975 4.350 0.005 0.000 0.276 118 E C -0.533 176.086 176.600 0.031 0.000 0.969 118 E CA -1.192 55.220 56.400 0.020 0.000 0.800 118 E CB 1.471 31.246 29.700 0.126 0.000 1.341 118 E HN 0.381 nan 8.360 nan 0.000 0.460 119 R N 0.739 121.283 120.500 0.073 0.000 2.312 119 R HA 0.381 4.724 4.340 0.005 0.000 0.311 119 R C -0.656 175.702 176.300 0.097 0.000 1.004 119 R CA -0.449 55.709 56.100 0.096 0.000 0.902 119 R CB 1.363 31.744 30.300 0.135 0.000 1.073 119 R HN 0.450 nan 8.270 nan 0.000 0.457 120 S N 5.125 120.886 115.700 0.101 0.000 2.549 120 S HA 0.173 4.646 4.470 0.005 0.000 0.283 120 S C -1.780 172.901 174.600 0.135 0.000 1.320 120 S CA -0.756 57.524 58.200 0.133 0.000 1.058 120 S CB 0.457 63.780 63.200 0.206 0.000 0.882 120 S HN 0.400 nan 8.310 nan 0.000 0.498 121 P HA 0.229 nan 4.420 nan 0.000 0.277 121 P C -0.398 176.944 177.300 0.069 0.000 1.276 121 P CA -0.609 62.540 63.100 0.081 0.000 0.788 121 P CB 0.198 31.938 31.700 0.066 0.000 1.114 122 N N -0.204 118.526 118.700 0.049 0.000 2.701 122 N HA -0.255 4.488 4.740 0.005 0.000 0.252 122 N C 0.142 175.666 175.510 0.024 0.000 1.002 122 N CA 1.423 54.492 53.050 0.031 0.000 0.758 122 N CB -1.318 37.181 38.487 0.019 0.000 0.937 122 N HN 0.635 nan 8.380 nan 0.000 0.538 123 E N -1.720 118.505 120.200 0.041 0.000 3.801 123 E HA -0.251 4.102 4.350 0.005 0.000 0.319 123 E C 0.877 177.474 176.600 -0.005 0.000 0.784 123 E CA 1.483 57.898 56.400 0.024 0.000 1.183 123 E CB -1.324 28.377 29.700 0.002 0.000 1.601 123 E HN 0.705 nan 8.360 nan 0.000 0.441 124 E N -1.298 118.894 120.200 -0.013 0.000 2.160 124 E HA -0.148 4.205 4.350 0.005 0.000 0.195 124 E C -0.090 176.274 176.600 -0.393 0.000 0.991 124 E CA 1.174 57.439 56.400 -0.225 0.000 0.810 124 E CB 0.170 29.692 29.700 -0.298 0.000 0.742 124 E HN 0.370 nan 8.360 nan 0.000 0.466 125 Y N -0.951 119.326 120.300 -0.037 0.000 2.576 125 Y HA 0.211 4.762 4.550 0.001 0.000 0.346 125 Y C 0.389 176.236 175.900 -0.088 0.000 1.018 125 Y CA -1.079 56.982 58.100 -0.065 0.000 1.050 125 Y CB 1.472 39.893 38.460 -0.066 0.000 1.280 125 Y HN -0.203 nan 8.280 nan 0.000 0.474 126 T N -1.399 113.176 114.554 0.035 0.000 2.860 126 T HA -0.011 4.342 4.350 0.005 0.000 0.299 126 T C 1.121 175.750 174.700 -0.118 0.000 1.045 126 T CA -0.577 61.469 62.100 -0.090 0.000 1.071 126 T CB 0.536 69.286 68.868 -0.197 0.000 0.985 126 T HN 0.936 nan 8.240 nan 0.000 0.537 127 W N 1.521 122.687 121.300 -0.223 0.000 2.374 127 W HA -0.085 4.577 4.660 0.003 0.000 0.288 127 W C 0.972 177.392 176.519 -0.164 0.000 1.218 127 W CA 1.228 58.462 57.345 -0.185 0.000 1.245 127 W CB -0.854 28.476 29.460 -0.216 0.000 1.126 127 W HN 0.797 nan 8.180 nan 0.000 0.545 128 E N 0.606 120.129 120.200 -1.128 0.000 2.418 128 E HA -0.138 4.215 4.350 0.005 0.000 0.197 128 E C 1.182 177.355 176.600 -0.712 0.000 1.026 128 E CA 1.028 56.641 56.400 -1.311 0.000 0.862 128 E CB -0.038 28.720 29.700 -1.570 0.000 0.799 128 E HN 0.295 nan 8.360 nan 0.000 0.518 129 E N 0.363 120.302 120.200 -0.435 0.000 2.601 129 E HA -0.003 4.350 4.350 0.005 0.000 0.219 129 E C -0.434 176.005 176.600 -0.268 0.000 0.964 129 E CA -0.150 56.087 56.400 -0.272 0.000 1.050 129 E CB 0.603 30.226 29.700 -0.129 0.000 1.068 129 E HN -0.021 nan 8.360 nan 0.000 0.496 130 D N 1.088 121.335 120.400 -0.256 0.000 2.434 130 D HA -0.031 4.612 4.640 0.005 0.000 0.252 130 D C -1.535 174.521 176.300 -0.406 0.000 1.185 130 D CA -1.456 52.320 54.000 -0.372 0.000 0.886 130 D CB 1.365 42.087 40.800 -0.130 0.000 1.148 130 D HN 0.038 nan 8.370 nan 0.000 0.483 131 P HA -0.038 nan 4.420 nan 0.000 0.233 131 P C 1.255 178.425 177.300 -0.216 0.000 1.167 131 P CA 0.517 63.412 63.100 -0.342 0.000 0.770 131 P CB 0.328 31.827 31.700 -0.335 0.000 0.837 132 L N -1.345 119.756 121.223 -0.203 0.000 2.592 132 L HA 0.251 4.594 4.340 0.005 0.000 0.227 132 L C 1.181 177.888 176.870 -0.271 0.000 1.127 132 L CA -0.451 54.294 54.840 -0.158 0.000 0.884 132 L CB -0.416 41.637 42.059 -0.011 0.000 1.065 132 L HN -0.143 nan 8.230 nan 0.000 0.457 133 A N 0.424 123.118 122.820 -0.210 0.000 2.440 133 A HA 0.518 4.841 4.320 0.005 0.000 0.251 133 A C 0.681 178.124 177.584 -0.235 0.000 1.089 133 A CA 0.358 52.294 52.037 -0.168 0.000 0.779 133 A CB 0.305 19.253 19.000 -0.087 0.000 1.022 133 A HN 0.267 nan 8.150 nan 0.000 0.492 134 G N 0.214 108.878 108.800 -0.227 0.000 2.736 134 G HA2 0.444 4.407 3.960 0.005 0.000 0.229 134 G HA3 0.444 4.407 3.960 0.005 0.000 0.229 134 G C 0.858 175.684 174.900 -0.124 0.000 1.380 134 G CA -0.365 44.595 45.100 -0.234 0.000 1.040 134 G HN 0.585 nan 8.290 nan 0.000 0.568 135 I N -0.218 120.306 120.570 -0.077 0.000 2.252 135 I HA -0.116 4.057 4.170 0.005 0.000 0.245 135 I C 2.647 178.757 176.117 -0.013 0.000 1.102 135 I CA 0.916 62.229 61.300 0.022 0.000 1.385 135 I CB -0.166 37.858 38.000 0.041 0.000 1.064 135 I HN 0.324 nan 8.210 nan 0.000 0.414 136 I N 0.982 121.476 120.570 -0.125 0.000 2.142 136 I HA -0.200 3.973 4.170 0.005 0.000 0.240 136 I C -0.422 175.602 176.117 -0.155 0.000 1.078 136 I CA 1.643 62.781 61.300 -0.269 0.000 1.343 136 I CB -1.569 36.077 38.000 -0.589 0.000 1.046 136 I HN 0.190 nan 8.210 nan 0.000 0.405 137 P HA -0.091 nan 4.420 nan 0.000 0.222 137 P C 1.384 178.811 177.300 0.212 0.000 1.153 137 P CA 1.372 64.530 63.100 0.096 0.000 0.798 137 P CB -0.110 31.689 31.700 0.164 0.000 0.796 138 R N -0.594 119.902 120.500 -0.008 0.000 2.090 138 R HA -0.005 4.338 4.340 0.005 0.000 0.228 138 R C 2.341 178.547 176.300 -0.156 0.000 1.110 138 R CA 1.594 57.556 56.100 -0.230 0.000 0.973 138 R CB -1.139 28.752 30.300 -0.682 0.000 0.869 138 R HN 0.162 nan 8.270 nan 0.000 0.440 139 T N 1.838 116.411 114.554 0.032 0.000 2.674 139 T HA -0.097 4.256 4.350 0.005 0.000 0.265 139 T C 1.910 176.718 174.700 0.180 0.000 1.039 139 T CA 1.122 63.339 62.100 0.196 0.000 1.150 139 T CB -0.193 68.798 68.868 0.206 0.000 0.864 139 T HN 0.106 nan 8.240 nan 0.000 0.427 140 L N 0.288 121.637 121.223 0.210 0.000 2.012 140 L HA -0.182 4.161 4.340 0.005 0.000 0.210 140 L C 2.670 179.806 176.870 0.443 0.000 1.073 140 L CA 1.668 56.694 54.840 0.311 0.000 0.748 140 L CB -0.787 41.478 42.059 0.345 0.000 0.891 140 L HN 0.459 nan 8.230 nan 0.000 0.431 141 H N -0.069 119.230 119.070 0.381 0.000 2.352 141 H HA -0.184 4.375 4.556 0.006 0.000 0.299 141 H C 2.224 177.668 175.328 0.194 0.000 1.097 141 H CA 1.650 57.882 56.048 0.307 0.000 1.311 141 H CB 0.320 30.099 29.762 0.029 0.000 1.377 141 H HN 0.351 nan 8.280 nan 0.000 0.504 142 Q N 0.580 120.414 119.800 0.057 0.000 2.119 142 Q HA -0.067 4.276 4.340 0.005 0.000 0.201 142 Q C 2.778 178.759 176.000 -0.033 0.000 0.972 142 Q CA 0.706 56.509 55.803 0.001 0.000 0.847 142 Q CB -0.138 28.683 28.738 0.137 0.000 0.903 142 Q HN 0.583 nan 8.270 nan 0.000 0.433 143 I N 0.059 120.612 120.570 -0.029 0.000 2.118 143 I HA -0.315 3.858 4.170 0.005 0.000 0.241 143 I C 1.928 177.872 176.117 -0.288 0.000 1.070 143 I CA 1.462 62.648 61.300 -0.190 0.000 1.327 143 I CB -0.368 37.480 38.000 -0.255 0.000 1.034 143 I HN 0.081 nan 8.210 nan 0.000 0.405 144 F N 0.633 120.577 119.950 -0.011 0.000 2.146 144 F HA -0.149 4.380 4.527 0.005 0.000 0.298 144 F C 2.631 178.376 175.800 -0.090 0.000 1.096 144 F CA 1.092 59.109 58.000 0.029 0.000 1.275 144 F CB -0.542 38.534 39.000 0.126 0.000 1.008 144 F HN 0.010 nan 8.300 nan 0.000 0.480 145 E N 0.642 120.821 120.200 -0.035 0.000 2.077 145 E HA -0.194 4.159 4.350 0.005 0.000 0.193 145 E C 2.123 178.680 176.600 -0.073 0.000 0.989 145 E CA 1.157 57.500 56.400 -0.095 0.000 0.800 145 E CB -0.340 29.244 29.700 -0.193 0.000 0.746 145 E HN 0.429 nan 8.360 nan 0.000 0.452 146 K N 0.169 120.504 120.400 -0.107 0.000 2.057 146 K HA -0.006 4.317 4.320 0.005 0.000 0.206 146 K C 2.267 178.757 176.600 -0.184 0.000 1.050 146 K CA 0.783 56.998 56.287 -0.120 0.000 0.935 146 K CB 0.026 32.456 32.500 -0.117 0.000 0.715 146 K HN 0.064 nan 8.250 nan 0.000 0.439 147 L N 0.229 121.247 121.223 -0.343 0.000 2.354 147 L HA 0.037 4.380 4.340 0.005 0.000 0.212 147 L C 0.822 177.500 176.870 -0.321 0.000 1.091 147 L CA 0.060 54.562 54.840 -0.563 0.000 0.828 147 L CB -0.093 41.171 42.059 -1.324 0.000 0.973 147 L HN 0.025 nan 8.230 nan 0.000 0.461 148 T N 0.945 115.459 114.554 -0.067 0.000 2.937 148 T HA -0.023 4.330 4.350 0.005 0.000 0.316 148 T C 0.080 174.874 174.700 0.156 0.000 1.079 148 T CA -0.238 62.005 62.100 0.240 0.000 1.131 148 T CB 0.317 69.359 68.868 0.290 0.000 1.000 148 T HN 0.455 nan 8.240 nan 0.000 0.549 149 D N 2.130 122.655 120.400 0.207 0.000 4.216 149 D HA -0.198 4.445 4.640 0.005 0.000 0.187 149 D C 0.282 176.632 176.300 0.082 0.000 1.247 149 D CA 0.484 54.567 54.000 0.139 0.000 0.671 149 D CB -0.833 40.029 40.800 0.105 0.000 1.061 149 D HN 0.380 nan 8.370 nan 0.000 0.511 150 N N 0.276 119.015 118.700 0.065 0.000 2.282 150 N HA 0.289 5.032 4.740 0.005 0.000 0.240 150 N C 1.453 176.976 175.510 0.022 0.000 1.182 150 N CA 0.334 53.396 53.050 0.021 0.000 0.874 150 N CB 1.305 39.781 38.487 -0.019 0.000 1.126 150 N HN 0.599 nan 8.380 nan 0.000 0.516 151 G N 0.673 109.502 108.800 0.048 0.000 2.397 151 G HA2 -0.292 3.671 3.960 0.005 0.000 0.211 151 G HA3 -0.292 3.671 3.960 0.005 0.000 0.211 151 G C 0.362 175.295 174.900 0.055 0.000 1.077 151 G CA 0.184 45.309 45.100 0.041 0.000 0.649 151 G HN 0.406 nan 8.290 nan 0.000 0.511 152 T N 1.521 116.111 114.554 0.061 0.000 2.870 152 T HA 0.526 4.879 4.350 0.005 0.000 0.300 152 T C 0.180 174.991 174.700 0.185 0.000 0.989 152 T CA 0.146 62.296 62.100 0.083 0.000 1.139 152 T CB 1.392 70.281 68.868 0.036 0.000 0.920 152 T HN 0.556 nan 8.240 nan 0.000 0.537 153 E N 2.732 123.009 120.200 0.128 0.000 2.384 153 E HA 0.418 4.771 4.350 0.005 0.000 0.266 153 E C -0.424 176.295 176.600 0.199 0.000 1.012 153 E CA -0.351 56.127 56.400 0.130 0.000 0.901 153 E CB 0.359 30.091 29.700 0.053 0.000 0.967 153 E HN 0.775 nan 8.360 nan 0.000 0.435 154 F N -1.006 118.943 119.950 -0.002 0.000 2.641 154 F HA 0.528 5.057 4.527 0.004 0.000 0.308 154 F C -1.028 174.803 175.800 0.052 0.000 1.105 154 F CA -0.956 57.033 58.000 -0.019 0.000 0.964 154 F CB 1.422 40.396 39.000 -0.043 0.000 1.294 154 F HN 0.351 nan 8.300 nan 0.000 0.442 155 S N 1.558 117.295 115.700 0.061 0.000 2.599 155 S HA 0.920 5.393 4.470 0.005 0.000 0.294 155 S C -1.645 173.023 174.600 0.114 0.000 1.094 155 S CA -0.787 57.413 58.200 0.002 0.000 0.931 155 S CB 1.882 65.115 63.200 0.055 0.000 1.093 155 S HN 0.869 nan 8.310 nan 0.000 0.488 156 V N 1.631 121.585 119.914 0.066 0.000 2.638 156 V HA 0.586 4.709 4.120 0.005 0.000 0.306 156 V C -0.701 175.418 176.094 0.040 0.000 1.052 156 V CA -0.652 61.685 62.300 0.062 0.000 0.885 156 V CB 1.669 33.495 31.823 0.005 0.000 0.999 156 V HN 0.954 nan 8.190 nan 0.000 0.424 157 K N 3.083 123.496 120.400 0.022 0.000 2.378 157 K HA 0.833 5.156 4.320 0.005 0.000 0.252 157 K C -0.989 175.586 176.600 -0.042 0.000 0.931 157 K CA -0.744 55.534 56.287 -0.014 0.000 0.794 157 K CB 2.715 35.199 32.500 -0.027 0.000 1.181 157 K HN 0.617 nan 8.250 nan 0.000 0.425 158 V N -1.210 118.659 119.914 -0.074 0.000 2.864 158 V HA 0.857 4.980 4.120 0.005 0.000 0.314 158 V C -0.616 175.330 176.094 -0.247 0.000 1.073 158 V CA -0.606 61.567 62.300 -0.211 0.000 0.956 158 V CB 1.726 33.474 31.823 -0.124 0.000 1.023 158 V HN 0.881 nan 8.190 nan 0.000 0.435 159 S N 3.267 118.715 115.700 -0.420 0.000 2.564 159 S HA 0.876 5.349 4.470 0.005 0.000 0.274 159 S C -1.394 172.992 174.600 -0.357 0.000 1.124 159 S CA -0.750 57.283 58.200 -0.278 0.000 0.869 159 S CB 1.859 64.958 63.200 -0.168 0.000 1.105 159 S HN 1.825 nan 8.310 nan 0.000 0.472 160 L N 2.374 123.521 121.223 -0.127 0.000 2.491 160 L HA 0.752 5.096 4.340 0.005 0.000 0.267 160 L C -1.647 175.258 176.870 0.057 0.000 0.971 160 L CA -0.589 54.253 54.840 0.004 0.000 0.857 160 L CB 1.373 43.522 42.059 0.149 0.000 1.226 160 L HN 0.965 nan 8.230 nan 0.000 0.408 161 L N 1.537 122.803 121.223 0.072 0.000 2.319 161 L HA 0.872 5.215 4.340 0.005 0.000 0.267 161 L C -0.730 176.230 176.870 0.150 0.000 1.011 161 L CA -0.296 54.604 54.840 0.101 0.000 0.818 161 L CB 2.020 44.113 42.059 0.055 0.000 1.316 161 L HN 0.584 nan 8.230 nan 0.000 0.432 162 E N 1.928 122.255 120.200 0.212 0.000 2.293 162 E HA 0.603 4.956 4.350 0.005 0.000 0.270 162 E C -1.354 175.409 176.600 0.272 0.000 0.879 162 E CA -0.642 55.910 56.400 0.253 0.000 0.756 162 E CB 2.923 32.820 29.700 0.327 0.000 1.208 162 E HN 0.572 nan 8.360 nan 0.000 0.428 163 I N 2.463 123.172 120.570 0.233 0.000 2.354 163 I HA 0.330 4.503 4.170 0.005 0.000 0.292 163 I C -1.079 175.223 176.117 0.308 0.000 0.989 163 I CA -0.820 60.606 61.300 0.209 0.000 1.188 163 I CB 0.737 38.812 38.000 0.126 0.000 1.342 163 I HN 0.478 nan 8.210 nan 0.000 0.457 164 Y N 6.936 127.360 120.300 0.206 0.000 2.361 164 Y HA 0.280 4.835 4.550 0.008 0.000 0.328 164 Y C 0.429 176.440 175.900 0.185 0.000 1.044 164 Y CA -0.788 57.427 58.100 0.191 0.000 1.085 164 Y CB 1.029 39.678 38.460 0.316 0.000 1.194 164 Y HN 0.697 nan 8.280 nan 0.000 0.438 165 N N 3.651 122.112 118.700 -0.399 0.000 2.741 165 N HA -0.225 4.518 4.740 0.005 0.000 0.250 165 N C -0.195 175.275 175.510 -0.067 0.000 1.115 165 N CA 1.738 54.632 53.050 -0.260 0.000 0.724 165 N CB -0.661 37.702 38.487 -0.207 0.000 1.090 165 N HN 0.867 nan 8.380 nan 0.000 0.558 166 E N -2.716 117.460 120.200 -0.040 0.000 3.496 166 E HA -0.249 4.104 4.350 0.005 0.000 0.300 166 E C -0.570 175.992 176.600 -0.064 0.000 0.877 166 E CA 1.563 57.937 56.400 -0.044 0.000 1.050 166 E CB -1.711 27.957 29.700 -0.054 0.000 1.532 166 E HN 0.835 nan 8.360 nan 0.000 0.447 167 E N 0.169 120.339 120.200 -0.051 0.000 2.248 167 E HA 0.622 4.975 4.350 0.005 0.000 0.272 167 E C 0.288 176.649 176.600 -0.399 0.000 1.008 167 E CA -0.643 55.619 56.400 -0.231 0.000 0.856 167 E CB 1.231 30.796 29.700 -0.226 0.000 1.120 167 E HN 0.006 nan 8.360 nan 0.000 0.397 168 L N 2.530 123.399 121.223 -0.591 0.000 2.349 168 L HA 0.494 4.837 4.340 0.005 0.000 0.278 168 L C -0.981 175.537 176.870 -0.587 0.000 0.996 168 L CA -0.608 53.981 54.840 -0.418 0.000 0.825 168 L CB 0.518 42.455 42.059 -0.202 0.000 1.243 168 L HN 0.437 nan 8.230 nan 0.000 0.412 169 F N 0.686 120.694 119.950 0.097 0.000 2.522 169 F HA 0.390 4.923 4.527 0.009 0.000 0.324 169 F C 0.168 176.006 175.800 0.063 0.000 1.077 169 F CA -0.703 57.345 58.000 0.080 0.000 0.944 169 F CB 1.769 40.831 39.000 0.103 0.000 1.175 169 F HN 0.350 nan 8.300 nan 0.000 0.468 170 D N 2.904 123.431 120.400 0.211 0.000 2.427 170 D HA 0.274 4.917 4.640 0.005 0.000 0.226 170 D C 0.517 176.879 176.300 0.104 0.000 1.076 170 D CA -0.087 53.984 54.000 0.119 0.000 0.849 170 D CB 1.106 41.949 40.800 0.072 0.000 1.052 170 D HN 0.515 nan 8.370 nan 0.000 0.515 171 L N 3.025 124.307 121.223 0.098 0.000 2.395 171 L HA 0.027 4.370 4.340 0.005 0.000 0.218 171 L C 1.644 178.537 176.870 0.038 0.000 1.130 171 L CA 0.583 55.465 54.840 0.069 0.000 0.826 171 L CB 0.093 42.204 42.059 0.085 0.000 0.941 171 L HN 0.435 nan 8.230 nan 0.000 0.451 172 L N -1.335 119.908 121.223 0.033 0.000 2.667 172 L HA 0.131 4.474 4.340 0.005 0.000 0.232 172 L C 0.816 177.691 176.870 0.008 0.000 1.138 172 L CA -0.228 54.620 54.840 0.013 0.000 0.921 172 L CB -0.332 41.730 42.059 0.005 0.000 1.180 172 L HN 0.210 nan 8.230 nan 0.000 0.487 173 N N 2.316 121.026 118.700 0.017 0.000 2.492 173 N HA 0.045 4.788 4.740 0.005 0.000 0.260 173 N C -1.521 173.994 175.510 0.009 0.000 1.215 173 N CA -0.950 52.109 53.050 0.016 0.000 0.923 173 N CB 1.661 40.165 38.487 0.028 0.000 1.092 173 N HN -0.079 nan 8.380 nan 0.000 0.448 174 P HA -0.080 nan 4.420 nan 0.000 0.225 174 P C 0.485 177.787 177.300 0.004 0.000 1.148 174 P CA 0.521 63.623 63.100 0.004 0.000 0.779 174 P CB 0.082 31.785 31.700 0.005 0.000 0.780 175 S N 0.588 116.294 115.700 0.009 0.000 2.546 175 S HA 0.053 4.526 4.470 0.005 0.000 0.290 175 S C 1.561 176.162 174.600 0.002 0.000 1.290 175 S CA 0.169 58.375 58.200 0.009 0.000 1.069 175 S CB 0.037 63.249 63.200 0.019 0.000 0.846 175 S HN 0.247 nan 8.310 nan 0.000 0.495 176 S N 2.657 118.355 115.700 -0.003 0.000 2.522 176 S HA 0.031 4.504 4.470 0.005 0.000 0.227 176 S C 0.300 174.887 174.600 -0.021 0.000 0.986 176 S CA 0.068 58.260 58.200 -0.013 0.000 0.929 176 S CB -0.097 63.095 63.200 -0.014 0.000 0.769 176 S HN 0.753 nan 8.310 nan 0.000 0.529 177 D N 1.552 121.945 120.400 -0.012 0.000 2.412 177 D HA 0.222 4.865 4.640 0.005 0.000 0.224 177 D C 0.864 177.158 176.300 -0.011 0.000 1.093 177 D CA -0.356 53.633 54.000 -0.019 0.000 0.850 177 D CB 1.614 42.410 40.800 -0.006 0.000 1.046 177 D HN -0.024 nan 8.370 nan 0.000 0.507 178 V N 3.880 123.762 119.914 -0.052 0.000 2.720 178 V HA -0.189 3.934 4.120 0.005 0.000 0.256 178 V C 1.938 178.021 176.094 -0.018 0.000 1.082 178 V CA 2.561 64.826 62.300 -0.057 0.000 1.101 178 V CB -0.362 31.362 31.823 -0.165 0.000 0.693 178 V HN 0.670 nan 8.190 nan 0.000 0.479 179 S N -0.762 114.914 115.700 -0.039 0.000 2.603 179 S HA 0.031 4.504 4.470 0.005 0.000 0.229 179 S C 0.687 175.463 174.600 0.295 0.000 0.972 179 S CA 0.021 58.267 58.200 0.078 0.000 0.935 179 S CB -0.470 62.733 63.200 0.005 0.000 0.769 179 S HN 0.699 nan 8.310 nan 0.000 0.536 180 E N 2.140 122.455 120.200 0.193 0.000 2.324 180 E HA 0.193 4.546 4.350 0.005 0.000 0.271 180 E C -0.238 176.454 176.600 0.153 0.000 1.028 180 E CA 0.170 56.657 56.400 0.144 0.000 0.890 180 E CB 0.625 30.375 29.700 0.083 0.000 1.004 180 E HN 0.503 nan 8.360 nan 0.000 0.431 181 R N 2.347 122.889 120.500 0.070 0.000 2.428 181 R HA 0.434 4.777 4.340 0.005 0.000 0.294 181 R C 0.206 176.472 176.300 -0.056 0.000 1.000 181 R CA -0.642 55.423 56.100 -0.059 0.000 0.960 181 R CB 0.958 31.181 30.300 -0.128 0.000 1.076 181 R HN 0.292 nan 8.270 nan 0.000 0.475 182 L N 1.158 122.319 121.223 -0.104 0.000 2.454 182 L HA 0.350 4.693 4.340 0.005 0.000 0.256 182 L C 0.189 177.007 176.870 -0.086 0.000 1.136 182 L CA -0.352 54.452 54.840 -0.061 0.000 0.804 182 L CB 0.627 42.653 42.059 -0.055 0.000 1.181 182 L HN 0.468 nan 8.230 nan 0.000 0.469 183 Q N 1.332 121.101 119.800 -0.051 0.000 2.347 183 Q HA 0.477 4.820 4.340 0.005 0.000 0.271 183 Q C -1.337 174.560 176.000 -0.170 0.000 1.064 183 Q CA -0.625 55.090 55.803 -0.145 0.000 0.800 183 Q CB 2.450 31.109 28.738 -0.132 0.000 1.304 183 Q HN 0.573 nan 8.270 nan 0.000 0.438 184 M N 3.334 122.750 119.600 -0.308 0.000 2.318 184 M HA 0.539 5.022 4.480 0.005 0.000 0.347 184 M C -1.749 174.258 176.300 -0.488 0.000 1.175 184 M CA -0.243 54.919 55.300 -0.230 0.000 1.075 184 M CB 0.669 33.170 32.600 -0.165 0.000 1.614 184 M HN 0.616 nan 8.290 nan 0.000 0.456 185 F N 0.925 120.859 119.950 -0.027 0.000 2.588 185 F HA 0.397 4.927 4.527 0.005 0.000 0.314 185 F C -0.176 175.610 175.800 -0.023 0.000 1.069 185 F CA -0.896 57.091 58.000 -0.022 0.000 0.931 185 F CB 1.306 40.294 39.000 -0.020 0.000 1.260 185 F HN 0.478 nan 8.300 nan 0.000 0.465 186 D N 0.770 121.271 120.400 0.168 0.000 2.449 186 D HA 0.024 4.667 4.640 0.005 0.000 0.236 186 D C -0.554 175.798 176.300 0.087 0.000 1.149 186 D CA 0.439 54.493 54.000 0.090 0.000 0.878 186 D CB 0.529 41.366 40.800 0.060 0.000 1.198 186 D HN 0.330 nan 8.370 nan 0.000 0.446 187 D N 1.229 121.654 120.400 0.040 0.000 2.359 187 D HA 0.145 4.788 4.640 0.005 0.000 0.230 187 D C -1.692 174.610 176.300 0.004 0.000 1.118 187 D CA -2.060 51.951 54.000 0.019 0.000 0.844 187 D CB 1.442 42.245 40.800 0.006 0.000 1.059 187 D HN 0.024 nan 8.370 nan 0.000 0.493 188 P HA -0.069 nan 4.420 nan 0.000 0.226 188 P C 1.258 178.550 177.300 -0.013 0.000 1.153 188 P CA 0.379 63.474 63.100 -0.008 0.000 0.777 188 P CB 0.517 32.207 31.700 -0.016 0.000 0.794 189 R N 0.061 120.551 120.500 -0.016 0.000 2.193 189 R HA 0.052 4.395 4.340 0.005 0.000 0.213 189 R C -0.143 176.147 176.300 -0.017 0.000 1.055 189 R CA 0.681 56.771 56.100 -0.017 0.000 0.995 189 R CB -0.039 30.249 30.300 -0.020 0.000 0.893 189 R HN 0.216 nan 8.270 nan 0.000 0.459 190 N N 0.053 118.743 118.700 -0.017 0.000 2.581 190 N HA 0.069 4.812 4.740 0.005 0.000 0.279 190 N C -0.564 174.930 175.510 -0.025 0.000 1.124 190 N CA -0.322 52.716 53.050 -0.021 0.000 0.833 190 N CB 1.886 40.361 38.487 -0.021 0.000 1.338 190 N HN -0.133 nan 8.380 nan 0.000 0.533 191 K N 1.152 121.535 120.400 -0.027 0.000 2.184 191 K HA -0.216 4.107 4.320 0.005 0.000 0.210 191 K C 0.587 177.154 176.600 -0.055 0.000 1.048 191 K CA 1.736 58.004 56.287 -0.033 0.000 0.931 191 K CB 0.159 32.639 32.500 -0.033 0.000 0.718 191 K HN 0.475 nan 8.250 nan 0.000 0.465 192 R N -1.111 119.346 120.500 -0.073 0.000 2.565 192 R HA 0.194 4.537 4.340 0.005 0.000 0.347 192 R C 0.143 176.381 176.300 -0.104 0.000 1.010 192 R CA -0.053 55.972 56.100 -0.125 0.000 1.126 192 R CB 1.605 31.806 30.300 -0.165 0.000 1.331 192 R HN 0.080 nan 8.270 nan 0.000 0.552 193 G N 0.698 109.462 108.800 -0.060 0.000 2.471 193 G HA2 0.513 4.476 3.960 0.005 0.000 0.332 193 G HA3 0.513 4.476 3.960 0.005 0.000 0.332 193 G C -0.422 174.465 174.900 -0.020 0.000 1.176 193 G CA -0.409 44.667 45.100 -0.040 0.000 0.949 193 G HN 0.004 nan 8.290 nan 0.000 0.488 194 V N -1.261 118.647 119.914 -0.010 0.000 2.960 194 V HA 0.756 4.879 4.120 0.005 0.000 0.315 194 V C -0.365 175.747 176.094 0.030 0.000 1.087 194 V CA -1.270 61.039 62.300 0.015 0.000 0.982 194 V CB 1.813 33.637 31.823 0.001 0.000 1.039 194 V HN 0.621 nan 8.190 nan 0.000 0.437 195 I N 3.466 124.079 120.570 0.073 0.000 2.354 195 I HA 0.419 4.592 4.170 0.005 0.000 0.292 195 I C -0.636 175.546 176.117 0.109 0.000 0.989 195 I CA -0.603 60.746 61.300 0.082 0.000 1.188 195 I CB 1.761 39.815 38.000 0.091 0.000 1.342 195 I HN 0.456 nan 8.210 nan 0.000 0.457 196 I N 6.403 127.011 120.570 0.063 0.000 2.310 196 I HA 0.175 4.348 4.170 0.005 0.000 0.287 196 I C 0.241 176.403 176.117 0.074 0.000 1.073 196 I CA -0.793 60.539 61.300 0.053 0.000 1.216 196 I CB 0.417 38.424 38.000 0.012 0.000 1.415 196 I HN 0.439 nan 8.210 nan 0.000 0.480 197 K N 4.669 125.156 120.400 0.144 0.000 2.383 197 K HA 0.433 4.756 4.320 0.005 0.000 0.286 197 K C 0.999 177.647 176.600 0.080 0.000 1.051 197 K CA 0.880 57.251 56.287 0.141 0.000 0.974 197 K CB 0.283 32.957 32.500 0.291 0.000 0.968 197 K HN 0.812 nan 8.250 nan 0.000 0.475 198 G N 3.024 111.852 108.800 0.047 0.000 2.213 198 G HA2 -0.251 3.712 3.960 0.005 0.000 0.226 198 G HA3 -0.251 3.712 3.960 0.005 0.000 0.226 198 G C -0.385 174.526 174.900 0.020 0.000 0.992 198 G CA -0.017 45.101 45.100 0.031 0.000 0.632 198 G HN 0.601 nan 8.290 nan 0.000 0.511 199 L N 1.961 123.193 121.223 0.015 0.000 2.477 199 L HA 0.634 4.977 4.340 0.005 0.000 0.272 199 L C 0.583 177.451 176.870 -0.005 0.000 1.157 199 L CA -0.398 54.445 54.840 0.004 0.000 0.889 199 L CB 0.788 42.845 42.059 -0.004 0.000 1.158 199 L HN 0.310 nan 8.230 nan 0.000 0.473 200 E N 4.365 124.562 120.200 -0.005 0.000 2.290 200 E HA 0.155 4.508 4.350 0.005 0.000 0.277 200 E C -1.020 175.562 176.600 -0.029 0.000 1.035 200 E CA 0.237 56.630 56.400 -0.011 0.000 0.873 200 E CB 0.445 30.142 29.700 -0.005 0.000 1.029 200 E HN 0.609 nan 8.360 nan 0.000 0.419 201 E N 4.833 125.013 120.200 -0.033 0.000 2.114 201 E HA 0.308 4.661 4.350 0.005 0.000 0.266 201 E C -0.412 176.162 176.600 -0.044 0.000 0.896 201 E CA -0.441 55.929 56.400 -0.050 0.000 0.750 201 E CB 1.261 30.931 29.700 -0.050 0.000 1.121 201 E HN 0.514 nan 8.360 nan 0.000 0.413 202 I N 2.533 123.073 120.570 -0.049 0.000 2.342 202 I HA 0.113 4.286 4.170 0.005 0.000 0.291 202 I C 0.341 176.418 176.117 -0.066 0.000 1.010 202 I CA -0.430 60.843 61.300 -0.045 0.000 1.308 202 I CB 1.343 39.325 38.000 -0.029 0.000 1.400 202 I HN 0.360 nan 8.210 nan 0.000 0.488 203 T N 6.186 120.672 114.554 -0.113 0.000 2.799 203 T HA 0.174 4.527 4.350 0.005 0.000 0.296 203 T C 0.079 174.581 174.700 -0.329 0.000 0.947 203 T CA -0.268 61.703 62.100 -0.215 0.000 1.141 203 T CB 0.519 69.222 68.868 -0.276 0.000 0.891 203 T HN 0.223 nan 8.240 nan 0.000 0.533 204 V N 5.332 125.164 119.914 -0.137 0.000 2.318 204 V HA 0.186 4.309 4.120 0.005 0.000 0.271 204 V C 0.587 176.731 176.094 0.083 0.000 1.030 204 V CA -0.514 61.799 62.300 0.022 0.000 0.844 204 V CB 0.450 32.447 31.823 0.290 0.000 1.015 204 V HN 0.953 nan 8.190 nan 0.000 0.460 205 H N 3.012 122.149 119.070 0.112 0.000 2.482 205 H HA 0.100 4.659 4.556 0.005 0.000 0.286 205 H C 0.805 176.145 175.328 0.020 0.000 1.017 205 H CA 1.034 57.122 56.048 0.067 0.000 1.322 205 H CB 0.285 30.052 29.762 0.008 0.000 1.426 205 H HN 0.831 nan 8.280 nan 0.000 0.546 206 N N -1.464 117.167 118.700 -0.114 0.000 3.116 206 N HA 0.018 4.761 4.740 0.005 0.000 0.244 206 N C 0.185 175.125 175.510 -0.949 0.000 1.485 206 N CA -0.880 51.817 53.050 -0.588 0.000 0.884 206 N CB 1.060 39.429 38.487 -0.196 0.000 1.415 206 N HN 0.007 nan 8.380 nan 0.000 0.524 207 K N -0.949 118.853 120.400 -0.996 0.000 2.211 207 K HA -0.075 4.248 4.320 0.005 0.000 0.203 207 K C -0.339 176.282 176.600 0.035 0.000 1.050 207 K CA 1.398 57.424 56.287 -0.436 0.000 0.945 207 K CB -0.264 32.212 32.500 -0.040 0.000 0.732 207 K HN 0.509 nan 8.250 nan 0.000 0.451 208 D N 1.463 121.858 120.400 -0.008 0.000 2.363 208 D HA -0.055 4.589 4.640 0.005 0.000 0.226 208 D C 0.810 177.151 176.300 0.070 0.000 1.020 208 D CA 0.646 54.708 54.000 0.104 0.000 0.892 208 D CB 0.332 41.172 40.800 0.067 0.000 0.900 208 D HN 0.519 nan 8.370 nan 0.000 0.531 209 E N -0.060 120.143 120.200 0.005 0.000 2.452 209 E HA 0.006 4.359 4.350 0.005 0.000 0.197 209 E C 2.049 178.637 176.600 -0.021 0.000 1.022 209 E CA -0.088 56.317 56.400 0.009 0.000 0.890 209 E CB 0.754 30.464 29.700 0.017 0.000 0.918 209 E HN 0.023 nan 8.360 nan 0.000 0.496 210 V N 0.875 120.760 119.914 -0.048 0.000 2.261 210 V HA -0.291 3.832 4.120 0.005 0.000 0.246 210 V C 2.002 177.893 176.094 -0.339 0.000 1.047 210 V CA 1.878 64.078 62.300 -0.166 0.000 1.015 210 V CB -0.508 31.180 31.823 -0.225 0.000 0.642 210 V HN 0.347 nan 8.190 nan 0.000 0.446 211 Y N 0.319 120.239 120.300 -0.634 0.000 2.145 211 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 211 Y C 2.863 178.582 175.900 -0.302 0.000 1.145 211 Y CA 2.290 59.987 58.100 -0.671 0.000 1.148 211 Y CB -0.086 37.979 38.460 -0.659 0.000 0.981 211 Y HN 0.222 nan 8.280 nan 0.000 0.507 212 Q N 0.539 120.248 119.800 -0.153 0.000 2.124 212 Q HA -0.201 4.142 4.340 0.005 0.000 0.202 212 Q C 2.163 178.056 176.000 -0.179 0.000 0.977 212 Q CA 1.989 57.701 55.803 -0.152 0.000 0.850 212 Q CB -0.273 28.447 28.738 -0.030 0.000 0.901 212 Q HN 0.691 nan 8.270 nan 0.000 0.429 213 I N 0.774 121.259 120.570 -0.142 0.000 2.127 213 I HA -0.348 3.825 4.170 0.005 0.000 0.241 213 I C 2.377 178.416 176.117 -0.129 0.000 1.075 213 I CA 1.121 62.363 61.300 -0.097 0.000 1.334 213 I CB -0.318 37.659 38.000 -0.039 0.000 1.040 213 I HN 0.213 nan 8.210 nan 0.000 0.405 214 L N 0.112 121.207 121.223 -0.213 0.000 2.083 214 L HA -0.226 4.117 4.340 0.005 0.000 0.209 214 L C 2.581 179.280 176.870 -0.285 0.000 1.083 214 L CA 1.461 56.164 54.840 -0.228 0.000 0.752 214 L CB -0.694 41.179 42.059 -0.311 0.000 0.899 214 L HN 0.331 nan 8.230 nan 0.000 0.433 215 E N 0.723 120.653 120.200 -0.450 0.000 2.077 215 E HA -0.240 4.113 4.350 0.005 0.000 0.193 215 E C 2.155 178.631 176.600 -0.206 0.000 0.989 215 E CA 1.274 57.431 56.400 -0.405 0.000 0.800 215 E CB 0.170 29.555 29.700 -0.526 0.000 0.746 215 E HN 0.367 nan 8.360 nan 0.000 0.452 216 K N -0.545 119.758 120.400 -0.160 0.000 2.103 216 K HA -0.032 4.291 4.320 0.005 0.000 0.204 216 K C 2.053 178.613 176.600 -0.068 0.000 1.052 216 K CA 0.863 57.094 56.287 -0.093 0.000 0.945 216 K CB -0.146 32.313 32.500 -0.069 0.000 0.722 216 K HN 0.200 nan 8.250 nan 0.000 0.443 217 G N 1.132 109.895 108.800 -0.061 0.000 2.446 217 G HA2 -0.303 3.660 3.960 0.005 0.000 0.217 217 G HA3 -0.303 3.660 3.960 0.005 0.000 0.217 217 G C 1.599 176.482 174.900 -0.028 0.000 1.168 217 G CA 1.040 46.127 45.100 -0.022 0.000 0.771 217 G HN 0.357 nan 8.290 nan 0.000 0.551 218 A N 1.006 123.792 122.820 -0.058 0.000 1.933 218 A HA 0.262 4.585 4.320 0.005 0.000 0.218 218 A C 2.777 180.330 177.584 -0.052 0.000 1.175 218 A CA 2.254 54.261 52.037 -0.050 0.000 0.628 218 A CB -0.655 18.302 19.000 -0.072 0.000 0.814 218 A HN 0.801 nan 8.150 nan 0.000 0.444 219 A N -0.485 122.297 122.820 -0.064 0.000 1.929 219 A HA -0.080 4.243 4.320 0.005 0.000 0.216 219 A C 2.085 179.625 177.584 -0.072 0.000 1.176 219 A CA 1.532 53.532 52.037 -0.063 0.000 0.628 219 A CB -0.283 18.680 19.000 -0.061 0.000 0.816 219 A HN 0.341 nan 8.150 nan 0.000 0.444 220 K N -0.267 120.093 120.400 -0.067 0.000 2.097 220 K HA -0.128 4.195 4.320 0.005 0.000 0.206 220 K C 2.160 178.685 176.600 -0.124 0.000 1.049 220 K CA 1.372 57.609 56.287 -0.084 0.000 0.933 220 K CB -0.354 32.115 32.500 -0.051 0.000 0.717 220 K HN 0.565 nan 8.250 nan 0.000 0.442 221 R N 0.746 121.197 120.500 -0.081 0.000 2.081 221 R HA -0.105 4.238 4.340 0.005 0.000 0.235 221 R C 1.977 178.186 176.300 -0.152 0.000 1.131 221 R CA 1.823 57.870 56.100 -0.088 0.000 0.960 221 R CB -0.198 30.123 30.300 0.034 0.000 0.856 221 R HN 0.089 nan 8.270 nan 0.000 0.436 222 T N 0.160 114.652 114.554 -0.104 0.000 2.684 222 T HA -0.127 4.226 4.350 0.005 0.000 0.267 222 T C 1.716 176.322 174.700 -0.157 0.000 1.036 222 T CA 1.958 63.997 62.100 -0.102 0.000 1.148 222 T CB -0.419 68.409 68.868 -0.067 0.000 0.863 222 T HN 0.397 nan 8.240 nan 0.000 0.436 223 T N 2.249 116.702 114.554 -0.167 0.000 2.635 223 T HA -0.141 4.212 4.350 0.005 0.000 0.267 223 T C 2.401 176.909 174.700 -0.320 0.000 1.040 223 T CA 1.371 63.350 62.100 -0.201 0.000 1.156 223 T CB -0.749 68.017 68.868 -0.170 0.000 0.863 223 T HN 0.458 nan 8.240 nan 0.000 0.430 224 A N 1.677 124.215 122.820 -0.470 0.000 1.892 224 A HA -0.020 4.303 4.320 0.005 0.000 0.218 224 A C 2.687 179.734 177.584 -0.895 0.000 1.188 224 A CA 2.223 53.753 52.037 -0.845 0.000 0.631 224 A CB -1.281 16.964 19.000 -1.259 0.000 0.822 224 A HN 0.559 nan 8.150 nan 0.000 0.447 225 A N -0.486 121.949 122.820 -0.640 0.000 1.978 225 A HA -0.133 4.190 4.320 0.005 0.000 0.220 225 A C 2.374 179.836 177.584 -0.203 0.000 1.170 225 A CA 2.553 54.415 52.037 -0.292 0.000 0.636 225 A CB -1.389 17.561 19.000 -0.082 0.000 0.810 225 A HN 0.920 nan 8.150 nan 0.000 0.448 226 T N -2.519 111.910 114.554 -0.208 0.000 3.035 226 T HA 0.117 4.470 4.350 0.005 0.000 0.268 226 T C 1.552 176.158 174.700 -0.157 0.000 1.109 226 T CA 1.213 63.225 62.100 -0.147 0.000 1.119 226 T CB -0.291 68.504 68.868 -0.122 0.000 0.900 226 T HN 0.337 nan 8.240 nan 0.000 0.503 227 L N -1.101 119.980 121.223 -0.237 0.000 2.408 227 L HA 0.490 4.833 4.340 0.005 0.000 0.215 227 L C 0.933 177.688 176.870 -0.193 0.000 1.081 227 L CA 0.295 55.006 54.840 -0.216 0.000 0.840 227 L CB 0.021 41.908 42.059 -0.287 0.000 1.002 227 L HN 0.261 nan 8.230 nan 0.000 0.468 228 M N -0.273 119.181 119.600 -0.243 0.000 2.393 228 M HA 0.245 4.728 4.480 0.005 0.000 0.299 228 M C -0.792 175.471 176.300 -0.061 0.000 1.103 228 M CA -0.589 54.591 55.300 -0.199 0.000 0.910 228 M CB 2.521 34.810 32.600 -0.519 0.000 1.659 228 M HN -0.158 nan 8.290 nan 0.000 0.445 229 N N 1.780 120.532 118.700 0.086 0.000 2.483 229 N HA 0.381 5.124 4.740 0.005 0.000 0.264 229 N C 0.225 175.851 175.510 0.193 0.000 1.197 229 N CA 1.225 54.348 53.050 0.122 0.000 0.927 229 N CB 0.693 39.255 38.487 0.125 0.000 1.065 229 N HN 0.843 nan 8.380 nan 0.000 0.461 230 A N 2.731 125.625 122.820 0.124 0.000 2.745 230 A HA -0.273 4.050 4.320 0.005 0.000 0.296 230 A C 0.881 178.565 177.584 0.167 0.000 1.500 230 A CA 1.270 53.378 52.037 0.118 0.000 0.766 230 A CB -2.622 16.435 19.000 0.096 0.000 1.030 230 A HN 0.905 nan 8.150 nan 0.000 0.489 231 Y N 0.556 120.853 120.300 -0.005 0.000 2.114 231 Y HA -0.153 4.399 4.550 0.005 0.000 0.284 231 Y C 2.489 178.398 175.900 0.015 0.000 1.143 231 Y CA 2.785 60.829 58.100 -0.093 0.000 1.135 231 Y CB -0.158 38.120 38.460 -0.304 0.000 0.980 231 Y HN 0.455 nan 8.280 nan 0.000 0.499 232 S N -0.702 115.014 115.700 0.027 0.000 2.428 232 S HA -0.133 4.340 4.470 0.005 0.000 0.230 232 S C 2.084 176.623 174.600 -0.101 0.000 1.014 232 S CA 1.053 59.226 58.200 -0.045 0.000 0.957 232 S CB -0.453 62.792 63.200 0.075 0.000 0.784 232 S HN 0.689 nan 8.310 nan 0.000 0.499 233 S N 1.381 117.041 115.700 -0.067 0.000 2.446 233 S HA 0.129 4.602 4.470 0.005 0.000 0.225 233 S C 1.617 176.135 174.600 -0.138 0.000 1.016 233 S CA 0.127 58.273 58.200 -0.089 0.000 0.943 233 S CB -0.105 63.063 63.200 -0.053 0.000 0.786 233 S HN 0.365 nan 8.310 nan 0.000 0.508 234 R N 1.813 122.248 120.500 -0.109 0.000 2.254 234 R HA 0.218 4.561 4.340 0.005 0.000 0.195 234 R C 0.710 176.861 176.300 -0.248 0.000 0.957 234 R CA 0.551 56.563 56.100 -0.146 0.000 1.024 234 R CB 0.167 30.439 30.300 -0.047 0.000 0.952 234 R HN 0.582 nan 8.270 nan 0.000 0.484 235 S N 0.530 116.069 115.700 -0.268 0.000 2.601 235 S HA 0.159 4.632 4.470 0.005 0.000 0.271 235 S C -0.267 174.125 174.600 -0.346 0.000 1.305 235 S CA -0.642 57.389 58.200 -0.281 0.000 1.022 235 S CB 0.836 63.694 63.200 -0.571 0.000 0.940 235 S HN 0.160 nan 8.310 nan 0.000 0.525 236 H N 0.692 119.737 119.070 -0.042 0.000 2.457 236 H HA 0.548 5.108 4.556 0.006 0.000 0.335 236 H C -0.604 174.739 175.328 0.024 0.000 1.115 236 H CA -0.539 55.500 56.048 -0.016 0.000 1.219 236 H CB 1.745 31.494 29.762 -0.020 0.000 1.471 236 H HN 0.647 nan 8.280 nan 0.000 0.491 237 S N 2.303 118.094 115.700 0.152 0.000 2.478 237 S HA 0.395 4.868 4.470 0.005 0.000 0.312 237 S C -0.705 173.990 174.600 0.158 0.000 1.094 237 S CA -0.676 57.611 58.200 0.146 0.000 1.081 237 S CB 0.533 63.806 63.200 0.121 0.000 1.007 237 S HN 0.373 nan 8.310 nan 0.000 0.475 238 V N 6.367 126.373 119.914 0.154 0.000 2.340 238 V HA 0.427 4.550 4.120 0.005 0.000 0.277 238 V C -0.725 175.460 176.094 0.152 0.000 1.017 238 V CA -0.674 61.710 62.300 0.139 0.000 0.820 238 V CB 0.488 32.359 31.823 0.080 0.000 1.028 238 V HN 0.859 nan 8.190 nan 0.000 0.436 239 F N 3.646 123.634 119.950 0.064 0.000 2.410 239 F HA 0.688 5.218 4.527 0.005 0.000 0.349 239 F C 0.491 176.324 175.800 0.055 0.000 1.117 239 F CA 0.321 58.353 58.000 0.055 0.000 1.104 239 F CB 1.380 40.412 39.000 0.053 0.000 1.122 239 F HN 0.405 nan 8.300 nan 0.000 0.483 240 S N 4.830 120.236 115.700 -0.490 0.000 2.526 240 S HA 0.665 5.138 4.470 0.005 0.000 0.293 240 S C -1.311 173.061 174.600 -0.380 0.000 1.092 240 S CA -0.753 57.301 58.200 -0.242 0.000 0.980 240 S CB 1.918 65.036 63.200 -0.136 0.000 1.048 240 S HN 0.615 nan 8.310 nan 0.000 0.483 241 V N 3.280 123.153 119.914 -0.069 0.000 2.531 241 V HA 0.715 4.838 4.120 0.005 0.000 0.301 241 V C -0.927 175.182 176.094 0.025 0.000 1.034 241 V CA -0.043 62.256 62.300 -0.002 0.000 0.865 241 V CB 1.862 33.797 31.823 0.187 0.000 0.995 241 V HN 0.899 nan 8.190 nan 0.000 0.424 242 T N 8.229 122.789 114.554 0.010 0.000 2.807 242 T HA 0.647 5.000 4.350 0.005 0.000 0.279 242 T C -0.458 174.273 174.700 0.053 0.000 0.993 242 T CA -0.097 62.021 62.100 0.029 0.000 0.970 242 T CB 1.118 69.994 68.868 0.013 0.000 0.950 242 T HN 0.562 nan 8.240 nan 0.000 0.441 243 I N 3.048 123.659 120.570 0.069 0.000 2.382 243 I HA 0.295 4.468 4.170 0.005 0.000 0.286 243 I C -0.352 175.845 176.117 0.134 0.000 1.002 243 I CA -0.869 60.487 61.300 0.093 0.000 1.135 243 I CB 1.232 39.262 38.000 0.050 0.000 1.288 243 I HN 0.640 nan 8.210 nan 0.000 0.448 244 H N 7.576 126.686 119.070 0.067 0.000 2.552 244 H HA 0.644 5.203 4.556 0.005 0.000 0.311 244 H C -1.173 174.214 175.328 0.099 0.000 1.071 244 H CA -0.329 55.755 56.048 0.060 0.000 1.307 244 H CB 0.977 30.763 29.762 0.040 0.000 1.416 244 H HN 0.484 nan 8.280 nan 0.000 0.464 245 M N 4.788 124.164 119.600 -0.374 0.000 2.393 245 M HA 0.335 4.818 4.480 0.005 0.000 0.316 245 M C -0.818 175.264 176.300 -0.365 0.000 1.087 245 M CA -0.654 54.493 55.300 -0.255 0.000 0.937 245 M CB 2.174 34.721 32.600 -0.089 0.000 1.668 245 M HN 0.520 nan 8.290 nan 0.000 0.438 246 K N 2.211 122.476 120.400 -0.225 0.000 2.427 246 K HA 0.627 4.950 4.320 0.005 0.000 0.252 246 K C -1.610 174.964 176.600 -0.042 0.000 0.931 246 K CA -0.458 55.747 56.287 -0.136 0.000 0.793 246 K CB 1.970 34.410 32.500 -0.099 0.000 1.211 246 K HN 0.648 nan 8.250 nan 0.000 0.426 247 E N 0.985 121.171 120.200 -0.023 0.000 2.308 247 E HA 0.310 4.663 4.350 0.005 0.000 0.275 247 E C -1.710 174.892 176.600 0.003 0.000 0.890 247 E CA -0.653 55.744 56.400 -0.005 0.000 0.754 247 E CB 2.485 32.179 29.700 -0.009 0.000 1.207 247 E HN 0.433 nan 8.360 nan 0.000 0.426 248 T N 1.747 116.306 114.554 0.008 0.000 3.064 248 T HA 0.260 4.613 4.350 0.005 0.000 0.367 248 T C 0.553 175.259 174.700 0.009 0.000 1.202 248 T CA -0.625 61.480 62.100 0.010 0.000 1.133 248 T CB 0.648 69.524 68.868 0.013 0.000 1.074 248 T HN 0.559 nan 8.240 nan 0.000 0.519 249 T N 0.958 115.516 114.554 0.007 0.000 3.219 249 T HA 0.257 4.610 4.350 0.005 0.000 0.197 249 T C 1.527 176.231 174.700 0.006 0.000 0.844 249 T CA 0.128 62.232 62.100 0.006 0.000 2.320 249 T CB -0.104 68.766 68.868 0.004 0.000 1.777 249 T HN 0.232 nan 8.240 nan 0.000 0.406 250 I N 1.770 122.343 120.570 0.005 0.000 2.810 250 I HA 0.129 4.302 4.170 0.005 0.000 0.262 250 I C 1.666 177.786 176.117 0.005 0.000 1.131 250 I CA 0.814 62.117 61.300 0.005 0.000 1.453 250 I CB -0.114 37.889 38.000 0.004 0.000 1.161 250 I HN 0.325 nan 8.210 nan 0.000 0.444 251 D N 0.219 120.622 120.400 0.005 0.000 2.234 251 D HA 0.125 4.768 4.640 0.005 0.000 0.205 251 D C 1.658 177.961 176.300 0.006 0.000 0.962 251 D CA 1.285 55.288 54.000 0.005 0.000 0.855 251 D CB 0.010 40.812 40.800 0.004 0.000 0.951 251 D HN 0.362 nan 8.370 nan 0.000 0.500 252 G N 0.447 109.251 108.800 0.007 0.000 2.159 252 G HA2 -0.250 3.713 3.960 0.005 0.000 0.227 252 G HA3 -0.250 3.713 3.960 0.005 0.000 0.227 252 G C 0.152 175.056 174.900 0.008 0.000 0.986 252 G CA 0.149 45.254 45.100 0.008 0.000 0.651 252 G HN 0.404 nan 8.290 nan 0.000 0.523 253 E N 0.883 121.087 120.200 0.007 0.000 2.373 253 E HA 0.447 4.800 4.350 0.005 0.000 0.263 253 E C -0.819 175.786 176.600 0.008 0.000 1.073 253 E CA -0.219 56.185 56.400 0.007 0.000 0.894 253 E CB 1.192 30.895 29.700 0.005 0.000 1.008 253 E HN 0.229 nan 8.360 nan 0.000 0.420 254 E N 3.459 123.665 120.200 0.009 0.000 2.182 254 E HA 0.261 4.614 4.350 0.005 0.000 0.258 254 E C -1.115 175.491 176.600 0.010 0.000 0.879 254 E CA -0.790 55.617 56.400 0.011 0.000 0.754 254 E CB 0.636 30.347 29.700 0.017 0.000 1.162 254 E HN 0.495 nan 8.360 nan 0.000 0.419 255 L N 2.289 123.514 121.223 0.004 0.000 2.324 255 L HA 0.573 4.916 4.340 0.005 0.000 0.274 255 L C -0.447 176.418 176.870 -0.009 0.000 1.012 255 L CA -1.036 53.803 54.840 -0.001 0.000 0.859 255 L CB 1.408 43.464 42.059 -0.004 0.000 1.224 255 L HN -0.007 nan 8.230 nan 0.000 0.429 256 V N 4.097 124.013 119.914 0.002 0.000 2.439 256 V HA 0.484 4.607 4.120 0.005 0.000 0.282 256 V C 0.113 176.205 176.094 -0.003 0.000 1.039 256 V CA -0.294 62.007 62.300 0.001 0.000 0.913 256 V CB 1.765 33.637 31.823 0.082 0.000 0.983 256 V HN 0.900 nan 8.190 nan 0.000 0.460 257 K N 5.575 125.956 120.400 -0.033 0.000 2.375 257 K HA 0.787 5.110 4.320 0.005 0.000 0.249 257 K C -1.509 175.107 176.600 0.027 0.000 0.942 257 K CA -0.849 55.433 56.287 -0.008 0.000 0.806 257 K CB 2.613 35.100 32.500 -0.020 0.000 1.227 257 K HN 0.441 nan 8.250 nan 0.000 0.430 258 I N 1.405 122.005 120.570 0.049 0.000 2.439 258 I HA 0.343 4.516 4.170 0.005 0.000 0.285 258 I C -0.235 175.912 176.117 0.051 0.000 1.021 258 I CA -0.746 60.603 61.300 0.081 0.000 1.091 258 I CB 2.188 40.246 38.000 0.098 0.000 1.242 258 I HN 0.878 nan 8.210 nan 0.000 0.439 259 G N 4.666 113.500 108.800 0.057 0.000 2.416 259 G HA2 0.641 4.604 3.960 0.005 0.000 0.329 259 G HA3 0.641 4.604 3.960 0.005 0.000 0.329 259 G C -1.269 173.667 174.900 0.061 0.000 1.173 259 G CA -0.543 44.596 45.100 0.064 0.000 0.929 259 G HN 0.522 nan 8.290 nan 0.000 0.475 260 K N 0.964 121.403 120.400 0.065 0.000 2.378 260 K HA 0.617 4.940 4.320 0.005 0.000 0.252 260 K C -1.766 174.878 176.600 0.073 0.000 0.931 260 K CA -0.837 55.485 56.287 0.058 0.000 0.794 260 K CB 2.059 34.585 32.500 0.043 0.000 1.181 260 K HN 0.330 nan 8.250 nan 0.000 0.425 261 L N 3.723 124.995 121.223 0.083 0.000 2.376 261 L HA 0.464 4.807 4.340 0.005 0.000 0.275 261 L C -1.678 175.270 176.870 0.129 0.000 0.987 261 L CA -0.168 54.736 54.840 0.107 0.000 0.828 261 L CB 1.468 43.599 42.059 0.120 0.000 1.249 261 L HN 0.640 nan 8.230 nan 0.000 0.409 262 N N 5.677 124.453 118.700 0.128 0.000 2.426 262 N HA 0.622 5.365 4.740 0.005 0.000 0.275 262 N C -1.296 174.330 175.510 0.194 0.000 1.019 262 N CA -0.394 52.746 53.050 0.149 0.000 0.941 262 N CB 1.381 39.940 38.487 0.119 0.000 1.123 262 N HN 0.504 nan 8.380 nan 0.000 0.486 263 L N 2.664 124.037 121.223 0.250 0.000 2.318 263 L HA 0.524 4.867 4.340 0.005 0.000 0.277 263 L C -0.994 176.012 176.870 0.226 0.000 1.008 263 L CA -0.916 54.062 54.840 0.229 0.000 0.846 263 L CB 1.164 43.353 42.059 0.217 0.000 1.220 263 L HN 0.238 nan 8.230 nan 0.000 0.423 264 V N 1.545 121.593 119.914 0.223 0.000 2.448 264 V HA 0.346 4.469 4.120 0.005 0.000 0.295 264 V C -0.710 175.512 176.094 0.213 0.000 1.025 264 V CA -0.482 61.947 62.300 0.214 0.000 0.859 264 V CB 2.225 34.171 31.823 0.205 0.000 0.988 264 V HN 0.593 nan 8.190 nan 0.000 0.431 265 D N 4.830 125.327 120.400 0.162 0.000 2.464 265 D HA 0.411 5.054 4.640 0.005 0.000 0.243 265 D C -0.226 176.132 176.300 0.096 0.000 1.104 265 D CA -0.266 53.808 54.000 0.123 0.000 0.883 265 D CB 0.787 41.638 40.800 0.085 0.000 1.050 265 D HN 0.373 nan 8.370 nan 0.000 0.524 266 L N 1.683 122.972 121.223 0.110 0.000 2.472 266 L HA 0.442 4.785 4.340 0.005 0.000 0.260 266 L C 1.294 178.070 176.870 -0.157 0.000 1.209 266 L CA -0.930 53.967 54.840 0.094 0.000 0.817 266 L CB 0.468 42.613 42.059 0.143 0.000 1.106 266 L HN 0.398 nan 8.230 nan 0.000 0.479 267 A N 1.058 123.583 122.820 -0.492 0.000 2.547 267 A HA 0.311 4.634 4.320 0.005 0.000 0.233 267 A C 0.707 178.097 177.584 -0.323 0.000 1.067 267 A CA 0.197 51.922 52.037 -0.521 0.000 0.763 267 A CB -0.231 18.314 19.000 -0.759 0.000 1.007 267 A HN 0.837 nan 8.150 nan 0.000 0.506 268 G N 0.547 109.188 108.800 -0.265 0.000 2.313 268 G HA2 0.330 4.293 3.960 0.005 0.000 0.250 268 G HA3 0.330 4.293 3.960 0.005 0.000 0.250 268 G C 1.091 175.822 174.900 -0.282 0.000 1.281 268 G CA 0.376 45.328 45.100 -0.247 0.000 0.917 268 G HN 1.480 nan 8.290 nan 0.000 0.501 269 S N 1.400 116.856 115.700 -0.408 0.000 2.474 269 S HA -0.138 4.335 4.470 0.005 0.000 0.235 269 S C 1.850 176.329 174.600 -0.202 0.000 0.997 269 S CA 1.191 59.129 58.200 -0.438 0.000 0.949 269 S CB -0.011 62.737 63.200 -0.752 0.000 0.766 269 S HN 0.782 nan 8.310 nan 0.000 0.517 270 E N 2.431 122.537 120.200 -0.155 0.000 2.268 270 E HA -0.115 4.238 4.350 0.005 0.000 0.195 270 E C 0.221 176.781 176.600 -0.066 0.000 0.995 270 E CA 0.508 56.857 56.400 -0.085 0.000 0.836 270 E CB -0.990 28.670 29.700 -0.067 0.000 0.763 270 E HN 0.689 nan 8.360 nan 0.000 0.491 288 I N 1.225 121.731 120.570 -0.106 0.000 2.290 288 I HA -0.278 3.895 4.170 0.005 0.000 0.253 288 I C 0.610 176.645 176.117 -0.137 0.000 1.112 288 I CA 1.455 62.654 61.300 -0.170 0.000 1.377 288 I CB 0.003 37.927 38.000 -0.126 0.000 1.060 288 I HN 0.151 nan 8.210 nan 0.000 0.428 289 N N -0.747 117.913 118.700 -0.067 0.000 2.194 289 N HA 0.003 4.746 4.740 0.005 0.000 0.231 289 N C 1.333 176.848 175.510 0.008 0.000 1.247 289 N CA -0.024 53.013 53.050 -0.021 0.000 0.884 289 N CB 0.539 39.015 38.487 -0.019 0.000 1.146 289 N HN 0.245 nan 8.380 nan 0.000 0.516 290 Q N 1.070 120.864 119.800 -0.009 0.000 2.096 290 Q HA 0.054 4.397 4.340 0.005 0.000 0.204 290 Q C 1.546 177.539 176.000 -0.012 0.000 0.982 290 Q CA 1.771 57.567 55.803 -0.011 0.000 0.850 290 Q CB -0.147 28.575 28.738 -0.026 0.000 0.901 290 Q HN 0.082 nan 8.270 nan 0.000 0.422 291 S N -0.216 115.471 115.700 -0.022 0.000 2.368 291 S HA -0.096 4.377 4.470 0.005 0.000 0.224 291 S C 1.596 176.172 174.600 -0.040 0.000 1.029 291 S CA 1.044 59.182 58.200 -0.104 0.000 0.988 291 S CB -0.389 62.613 63.200 -0.330 0.000 0.838 291 S HN 0.397 nan 8.310 nan 0.000 0.462 292 L N 1.694 122.977 121.223 0.101 0.000 2.056 292 L HA 0.060 4.403 4.340 0.005 0.000 0.207 292 L C 2.059 178.996 176.870 0.112 0.000 1.078 292 L CA 1.395 56.325 54.840 0.149 0.000 0.749 292 L CB -0.659 41.487 42.059 0.144 0.000 0.901 292 L HN 0.303 nan 8.230 nan 0.000 0.433 293 L N -1.372 119.895 121.223 0.073 0.000 2.012 293 L HA -0.273 4.070 4.340 0.005 0.000 0.210 293 L C 2.203 179.106 176.870 0.054 0.000 1.073 293 L CA 2.103 56.981 54.840 0.065 0.000 0.748 293 L CB -0.432 41.648 42.059 0.035 0.000 0.891 293 L HN 0.324 nan 8.230 nan 0.000 0.431 294 T N -0.120 114.448 114.554 0.023 0.000 2.857 294 T HA -0.173 4.180 4.350 0.005 0.000 0.266 294 T C 1.705 176.402 174.700 -0.006 0.000 1.048 294 T CA 1.268 63.366 62.100 -0.004 0.000 1.139 294 T CB -0.255 68.599 68.868 -0.023 0.000 0.874 294 T HN 0.252 nan 8.240 nan 0.000 0.455 295 L N 1.777 123.010 121.223 0.017 0.000 2.013 295 L HA 0.006 4.349 4.340 0.005 0.000 0.212 295 L C 2.524 179.448 176.870 0.090 0.000 1.073 295 L CA 2.185 57.048 54.840 0.040 0.000 0.753 295 L CB -1.172 40.925 42.059 0.064 0.000 0.890 295 L HN 0.276 nan 8.230 nan 0.000 0.432 296 G N -1.005 107.900 108.800 0.176 0.000 2.440 296 G HA2 -0.270 3.693 3.960 0.005 0.000 0.218 296 G HA3 -0.270 3.693 3.960 0.005 0.000 0.218 296 G C 1.778 176.687 174.900 0.015 0.000 1.154 296 G CA 0.831 46.031 45.100 0.167 0.000 0.767 296 G HN 0.403 nan 8.290 nan 0.000 0.552 297 R N -0.438 120.067 120.500 0.008 0.000 2.081 297 R HA -0.005 4.338 4.340 0.005 0.000 0.235 297 R C 2.711 178.955 176.300 -0.095 0.000 1.131 297 R CA 1.082 57.161 56.100 -0.034 0.000 0.960 297 R CB -0.453 29.833 30.300 -0.024 0.000 0.856 297 R HN 0.303 nan 8.270 nan 0.000 0.436 298 V N 1.186 121.026 119.914 -0.123 0.000 2.295 298 V HA -0.240 3.883 4.120 0.005 0.000 0.246 298 V C 2.201 178.197 176.094 -0.163 0.000 1.049 298 V CA 1.707 63.877 62.300 -0.216 0.000 1.024 298 V CB -0.304 31.377 31.823 -0.237 0.000 0.648 298 V HN 0.281 nan 8.190 nan 0.000 0.447 299 I N -0.196 120.303 120.570 -0.118 0.000 2.252 299 I HA -0.220 3.953 4.170 0.005 0.000 0.245 299 I C 2.517 178.546 176.117 -0.147 0.000 1.102 299 I CA 1.750 62.968 61.300 -0.137 0.000 1.385 299 I CB -0.550 37.313 38.000 -0.229 0.000 1.064 299 I HN 0.324 nan 8.210 nan 0.000 0.414 300 T N 0.790 115.261 114.554 -0.138 0.000 2.708 300 T HA -0.185 4.168 4.350 0.005 0.000 0.266 300 T C 2.077 176.727 174.700 -0.084 0.000 1.037 300 T CA 1.466 63.504 62.100 -0.103 0.000 1.146 300 T CB -0.376 68.449 68.868 -0.071 0.000 0.865 300 T HN 0.475 nan 8.240 nan 0.000 0.435 301 A N 1.332 124.094 122.820 -0.096 0.000 1.883 301 A HA -0.036 4.287 4.320 0.005 0.000 0.217 301 A C 2.327 179.860 177.584 -0.085 0.000 1.186 301 A CA 1.348 53.329 52.037 -0.093 0.000 0.624 301 A CB -0.925 17.992 19.000 -0.139 0.000 0.822 301 A HN 0.480 nan 8.150 nan 0.000 0.444 302 L N -0.070 121.095 121.223 -0.097 0.000 2.017 302 L HA -0.181 4.162 4.340 0.005 0.000 0.208 302 L C 2.723 179.564 176.870 -0.049 0.000 1.073 302 L CA 1.647 56.450 54.840 -0.061 0.000 0.745 302 L CB -0.762 41.272 42.059 -0.041 0.000 0.894 302 L HN 0.472 nan 8.230 nan 0.000 0.432 303 V N -3.399 116.477 119.914 -0.063 0.000 2.453 303 V HA -0.105 4.018 4.120 0.005 0.000 0.247 303 V C 2.063 178.131 176.094 -0.044 0.000 1.048 303 V CA 1.316 63.581 62.300 -0.058 0.000 1.049 303 V CB -0.531 31.247 31.823 -0.076 0.000 0.672 303 V HN 0.328 nan 8.190 nan 0.000 0.457 304 E N 0.232 120.407 120.200 -0.043 0.000 2.481 304 E HA 0.112 4.465 4.350 0.005 0.000 0.195 304 E C 1.078 177.665 176.600 -0.023 0.000 1.047 304 E CA 0.185 56.567 56.400 -0.030 0.000 0.867 304 E CB -0.291 29.392 29.700 -0.028 0.000 0.858 304 E HN 0.679 nan 8.360 nan 0.000 0.513 305 R N 0.846 121.331 120.500 -0.026 0.000 3.641 305 R HA -0.132 4.211 4.340 0.005 0.000 0.286 305 R C -0.055 176.238 176.300 -0.010 0.000 1.153 305 R CA 0.907 56.997 56.100 -0.016 0.000 0.775 305 R CB -2.449 27.845 30.300 -0.010 0.000 1.215 305 R HN 0.291 nan 8.270 nan 0.000 0.474 306 T N -2.231 112.314 114.554 -0.015 0.000 2.918 306 T HA 0.281 4.634 4.350 0.005 0.000 0.302 306 T C -0.540 174.165 174.700 0.009 0.000 1.045 306 T CA -1.198 60.901 62.100 -0.001 0.000 1.114 306 T CB 1.313 70.181 68.868 -0.000 0.000 0.965 306 T HN -0.043 nan 8.240 nan 0.000 0.540 307 P HA -0.071 nan 4.420 nan 0.000 0.218 307 P C 0.437 177.788 177.300 0.084 0.000 1.152 307 P CA 1.023 64.152 63.100 0.049 0.000 0.826 307 P CB -0.035 31.696 31.700 0.051 0.000 0.790 308 H N 0.101 119.160 119.070 -0.019 0.000 2.469 308 H HA 0.426 4.985 4.556 0.005 0.000 0.342 308 H C -1.529 173.757 175.328 -0.069 0.000 1.115 308 H CA -0.694 55.341 56.048 -0.021 0.000 1.204 308 H CB 1.873 31.626 29.762 -0.015 0.000 1.492 308 H HN -0.293 nan 8.280 nan 0.000 0.499 309 V N 7.777 127.296 119.914 -0.658 0.000 2.409 309 V HA 0.235 4.358 4.120 0.005 0.000 0.291 309 V C -1.998 173.527 176.094 -0.949 0.000 1.020 309 V CA -1.552 60.329 62.300 -0.699 0.000 0.848 309 V CB 1.826 33.256 31.823 -0.654 0.000 0.990 309 V HN 0.734 nan 8.190 nan 0.000 0.430 310 P HA 0.137 nan 4.420 nan 0.000 0.220 310 P C 0.339 177.501 177.300 -0.229 0.000 1.778 310 P CA -0.171 62.712 63.100 -0.362 0.000 0.912 310 P CB -0.130 31.529 31.700 -0.069 0.000 1.861 311 Y N 0.791 121.006 120.300 -0.142 0.000 2.151 311 Y HA -0.179 4.374 4.550 0.005 0.000 0.284 311 Y C 2.570 178.435 175.900 -0.058 0.000 1.166 311 Y CA 1.465 59.514 58.100 -0.086 0.000 1.163 311 Y CB -0.861 37.551 38.460 -0.079 0.000 0.974 311 Y HN 0.080 nan 8.280 nan 0.000 0.511 312 R N 0.407 120.980 120.500 0.121 0.000 2.237 312 R HA -0.120 4.223 4.340 0.005 0.000 0.219 312 R C 1.317 177.637 176.300 0.034 0.000 1.080 312 R CA 0.999 57.142 56.100 0.071 0.000 0.995 312 R CB -0.235 30.110 30.300 0.075 0.000 0.875 312 R HN 0.541 nan 8.270 nan 0.000 0.462 313 E N 0.388 120.604 120.200 0.028 0.000 2.511 313 E HA -0.031 4.322 4.350 0.005 0.000 0.196 313 E C 0.104 176.697 176.600 -0.012 0.000 1.066 313 E CA 0.186 56.592 56.400 0.010 0.000 0.871 313 E CB 0.331 30.041 29.700 0.017 0.000 0.863 313 E HN 0.152 nan 8.360 nan 0.000 0.520 314 S N -1.164 114.524 115.700 -0.019 0.000 2.565 314 S HA 0.267 4.740 4.470 0.005 0.000 0.269 314 S C 0.433 174.997 174.600 -0.059 0.000 1.153 314 S CA -1.001 57.171 58.200 -0.046 0.000 0.835 314 S CB 1.738 64.901 63.200 -0.062 0.000 1.122 314 S HN -0.238 nan 8.310 nan 0.000 0.462 315 K N 0.502 120.852 120.400 -0.083 0.000 2.057 315 K HA -0.017 4.306 4.320 0.005 0.000 0.207 315 K C 1.868 178.404 176.600 -0.108 0.000 1.049 315 K CA 1.322 57.554 56.287 -0.092 0.000 0.931 315 K CB -1.027 31.416 32.500 -0.096 0.000 0.714 315 K HN 0.576 nan 8.250 nan 0.000 0.440 316 L N 1.740 122.862 121.223 -0.169 0.000 2.017 316 L HA -0.168 4.175 4.340 0.005 0.000 0.208 316 L C 2.308 179.103 176.870 -0.124 0.000 1.073 316 L CA 2.437 57.148 54.840 -0.214 0.000 0.745 316 L CB -1.114 40.698 42.059 -0.412 0.000 0.894 316 L HN 0.397 nan 8.230 nan 0.000 0.432 317 T N -3.505 111.003 114.554 -0.077 0.000 2.951 317 T HA -0.120 4.233 4.350 0.005 0.000 0.268 317 T C 1.988 176.729 174.700 0.069 0.000 1.073 317 T CA 0.907 63.021 62.100 0.023 0.000 1.134 317 T CB -0.434 68.463 68.868 0.049 0.000 0.884 317 T HN 0.370 nan 8.240 nan 0.000 0.479 318 R N 0.590 121.097 120.500 0.013 0.000 2.073 318 R HA 0.154 4.497 4.340 0.005 0.000 0.234 318 R C 2.472 178.747 176.300 -0.042 0.000 1.134 318 R CA 1.567 57.660 56.100 -0.012 0.000 0.952 318 R CB -0.595 29.691 30.300 -0.024 0.000 0.850 318 R HN 0.383 nan 8.270 nan 0.000 0.433 319 I N 0.827 121.370 120.570 -0.045 0.000 2.286 319 I HA -0.263 3.910 4.170 0.005 0.000 0.248 319 I C 1.762 177.858 176.117 -0.036 0.000 1.115 319 I CA 1.308 62.583 61.300 -0.042 0.000 1.392 319 I CB 0.001 37.975 38.000 -0.044 0.000 1.065 319 I HN 0.157 nan 8.210 nan 0.000 0.418 320 L N -0.074 121.129 121.223 -0.034 0.000 2.592 320 L HA 0.017 4.360 4.340 0.005 0.000 0.227 320 L C 2.195 179.059 176.870 -0.010 0.000 1.127 320 L CA 0.051 54.884 54.840 -0.010 0.000 0.884 320 L CB -0.314 41.725 42.059 -0.032 0.000 1.065 320 L HN 0.306 nan 8.230 nan 0.000 0.457 321 Q N 1.101 120.842 119.800 -0.098 0.000 2.029 321 Q HA -0.325 4.018 4.340 0.005 0.000 0.209 321 Q C 1.627 177.456 176.000 -0.284 0.000 0.999 321 Q CA 2.594 58.171 55.803 -0.376 0.000 0.857 321 Q CB 0.007 28.385 28.738 -0.599 0.000 0.926 321 Q HN 0.377 nan 8.270 nan 0.000 0.415 322 D N -0.965 119.336 120.400 -0.165 0.000 2.263 322 D HA -0.065 4.578 4.640 0.005 0.000 0.208 322 D C 1.440 177.734 176.300 -0.010 0.000 0.971 322 D CA 1.120 55.067 54.000 -0.089 0.000 0.867 322 D CB 0.002 40.770 40.800 -0.053 0.000 0.929 322 D HN 0.205 nan 8.370 nan 0.000 0.492 323 S N -0.987 114.730 115.700 0.029 0.000 2.496 323 S HA 0.137 4.610 4.470 0.005 0.000 0.224 323 S C 0.782 175.459 174.600 0.129 0.000 0.996 323 S CA 0.092 58.349 58.200 0.095 0.000 0.927 323 S CB 0.387 63.674 63.200 0.144 0.000 0.774 323 S HN 0.233 nan 8.310 nan 0.000 0.524 324 L N 1.454 122.755 121.223 0.129 0.000 2.435 324 L HA 0.482 4.825 4.340 0.005 0.000 0.253 324 L C 0.924 177.915 176.870 0.201 0.000 1.087 324 L CA -0.445 54.510 54.840 0.192 0.000 0.950 324 L CB 0.695 42.914 42.059 0.268 0.000 1.304 324 L HN 0.310 nan 8.230 nan 0.000 0.453 325 G N 1.033 109.908 108.800 0.124 0.000 2.141 325 G HA2 -0.207 3.756 3.960 0.005 0.000 0.242 325 G HA3 -0.207 3.756 3.960 0.005 0.000 0.242 325 G C 0.367 175.304 174.900 0.062 0.000 0.982 325 G CA -0.002 45.162 45.100 0.106 0.000 0.662 325 G HN 0.751 nan 8.290 nan 0.000 0.527 326 G N -0.969 107.849 108.800 0.031 0.000 3.099 326 G HA2 0.586 4.549 3.960 0.005 0.000 0.151 326 G HA3 0.586 4.549 3.960 0.005 0.000 0.151 326 G C 0.616 175.527 174.900 0.018 0.000 1.265 326 G CA -0.134 44.964 45.100 -0.004 0.000 0.981 326 G HN 0.282 nan 8.290 nan 0.000 0.601 327 R N -0.626 119.883 120.500 0.014 0.000 2.432 327 R HA 0.259 4.602 4.340 0.005 0.000 0.260 327 R C -0.075 176.263 176.300 0.064 0.000 0.935 327 R CA 0.029 56.151 56.100 0.036 0.000 1.080 327 R CB 0.642 30.954 30.300 0.020 0.000 1.155 327 R HN 0.280 nan 8.270 nan 0.000 0.531 328 T N 0.903 115.492 114.554 0.059 0.000 2.875 328 T HA 0.206 4.559 4.350 0.005 0.000 0.284 328 T C -0.225 174.519 174.700 0.074 0.000 0.995 328 T CA -0.499 61.647 62.100 0.077 0.000 1.060 328 T CB 1.645 70.553 68.868 0.067 0.000 0.967 328 T HN 0.117 nan 8.240 nan 0.000 0.476 329 R N 2.278 122.820 120.500 0.070 0.000 2.267 329 R HA 0.314 4.657 4.340 0.005 0.000 0.319 329 R C -0.797 175.523 176.300 0.034 0.000 1.067 329 R CA -0.058 56.061 56.100 0.031 0.000 0.936 329 R CB 0.185 30.474 30.300 -0.017 0.000 1.006 329 R HN 0.560 nan 8.270 nan 0.000 0.452 330 T N 2.647 117.218 114.554 0.029 0.000 2.829 330 T HA 0.379 4.732 4.350 0.005 0.000 0.280 330 T C -0.943 173.734 174.700 -0.039 0.000 0.999 330 T CA -0.539 61.577 62.100 0.028 0.000 0.983 330 T CB 1.762 70.680 68.868 0.083 0.000 0.968 330 T HN 0.528 nan 8.240 nan 0.000 0.446 331 S N 2.192 117.843 115.700 -0.081 0.000 2.526 331 S HA 0.647 5.120 4.470 0.005 0.000 0.293 331 S C -0.632 173.796 174.600 -0.287 0.000 1.092 331 S CA -0.745 57.377 58.200 -0.131 0.000 0.980 331 S CB 1.075 64.234 63.200 -0.067 0.000 1.048 331 S HN 0.557 nan 8.310 nan 0.000 0.483 332 I N 2.674 123.044 120.570 -0.334 0.000 2.404 332 I HA 0.455 4.628 4.170 0.005 0.000 0.293 332 I C -0.890 175.114 176.117 -0.188 0.000 0.992 332 I CA -0.638 60.374 61.300 -0.481 0.000 1.149 332 I CB 1.400 39.070 38.000 -0.550 0.000 1.315 332 I HN 0.475 nan 8.210 nan 0.000 0.446 333 I N 5.856 126.360 120.570 -0.109 0.000 2.330 333 I HA 0.406 4.579 4.170 0.005 0.000 0.286 333 I C 0.330 176.460 176.117 0.022 0.000 1.025 333 I CA -0.401 60.887 61.300 -0.020 0.000 1.197 333 I CB 1.426 39.431 38.000 0.009 0.000 1.358 333 I HN 0.585 nan 8.210 nan 0.000 0.467 334 A N 4.908 127.718 122.820 -0.018 0.000 2.309 334 A HA 0.585 4.908 4.320 0.005 0.000 0.290 334 A C 0.372 177.949 177.584 -0.010 0.000 1.206 334 A CA -0.367 51.685 52.037 0.024 0.000 0.850 334 A CB 0.142 19.105 19.000 -0.061 0.000 1.118 334 A HN 0.706 nan 8.150 nan 0.000 0.523 335 T N 0.860 115.429 114.554 0.026 0.000 2.829 335 T HA 0.698 5.051 4.350 0.005 0.000 0.282 335 T C -0.161 174.528 174.700 -0.018 0.000 0.990 335 T CA -0.469 61.632 62.100 0.000 0.000 1.028 335 T CB 0.572 69.446 68.868 0.009 0.000 0.951 335 T HN 0.978 nan 8.240 nan 0.000 0.460 336 I N -0.816 119.734 120.570 -0.033 0.000 2.802 336 I HA 0.720 4.893 4.170 0.005 0.000 0.298 336 I C -0.266 175.817 176.117 -0.057 0.000 1.176 336 I CA -1.169 60.107 61.300 -0.039 0.000 1.025 336 I CB 2.287 40.265 38.000 -0.037 0.000 1.243 336 I HN 0.677 nan 8.210 nan 0.000 0.424 337 S N 3.998 119.664 115.700 -0.057 0.000 2.584 337 S HA 0.512 4.985 4.470 0.005 0.000 0.273 337 S C -1.557 172.980 174.600 -0.106 0.000 1.311 337 S CA -1.210 56.941 58.200 -0.082 0.000 1.034 337 S CB 0.920 64.095 63.200 -0.042 0.000 0.939 337 S HN 0.708 nan 8.310 nan 0.000 0.513 338 P HA 0.192 nan 4.420 nan 0.000 0.240 338 P C 0.100 177.341 177.300 -0.099 0.000 1.190 338 P CA 0.168 63.109 63.100 -0.264 0.000 0.781 338 P CB -0.152 31.154 31.700 -0.656 0.000 0.931 339 A N 0.555 123.388 122.820 0.022 0.000 2.388 339 A HA 0.285 4.608 4.320 0.005 0.000 0.257 339 A C 1.879 179.547 177.584 0.140 0.000 1.095 339 A CA 0.160 52.334 52.037 0.227 0.000 0.791 339 A CB 0.192 19.350 19.000 0.264 0.000 1.029 339 A HN 0.104 nan 8.150 nan 0.000 0.489 340 S N 1.879 117.675 115.700 0.160 0.000 2.374 340 S HA -0.210 4.263 4.470 0.005 0.000 0.227 340 S C 1.855 176.494 174.600 0.066 0.000 1.037 340 S CA 1.993 60.256 58.200 0.104 0.000 1.024 340 S CB -0.648 62.611 63.200 0.098 0.000 0.861 340 S HN 1.006 nan 8.310 nan 0.000 0.456 341 L N 2.090 123.347 121.223 0.058 0.000 2.081 341 L HA -0.067 4.276 4.340 0.005 0.000 0.212 341 L C 1.294 178.185 176.870 0.034 0.000 1.080 341 L CA 2.173 57.034 54.840 0.035 0.000 0.754 341 L CB -0.844 41.233 42.059 0.029 0.000 0.893 341 L HN 0.399 nan 8.230 nan 0.000 0.433 342 N N -1.070 117.654 118.700 0.041 0.000 2.314 342 N HA 0.011 4.754 4.740 0.005 0.000 0.200 342 N C 1.356 176.885 175.510 0.033 0.000 1.135 342 N CA 0.190 53.257 53.050 0.029 0.000 0.835 342 N CB 0.117 38.616 38.487 0.020 0.000 0.989 342 N HN 0.238 nan 8.380 nan 0.000 0.478 343 L N 1.571 122.819 121.223 0.042 0.000 2.010 343 L HA -0.275 4.068 4.340 0.005 0.000 0.219 343 L C 2.159 179.058 176.870 0.049 0.000 1.077 343 L CA 1.931 56.801 54.840 0.049 0.000 0.773 343 L CB -0.484 41.606 42.059 0.052 0.000 0.892 343 L HN 0.285 nan 8.230 nan 0.000 0.436 344 E N -1.197 119.028 120.200 0.042 0.000 2.072 344 E HA -0.222 4.131 4.350 0.005 0.000 0.191 344 E C 1.919 178.546 176.600 0.044 0.000 0.985 344 E CA 1.200 57.626 56.400 0.045 0.000 0.801 344 E CB -0.046 29.677 29.700 0.037 0.000 0.750 344 E HN 0.574 nan 8.360 nan 0.000 0.452 345 E N -0.005 120.214 120.200 0.031 0.000 2.152 345 E HA -0.090 4.263 4.350 0.005 0.000 0.192 345 E C 2.111 178.729 176.600 0.030 0.000 0.983 345 E CA 1.052 57.467 56.400 0.024 0.000 0.818 345 E CB -0.244 29.456 29.700 0.000 0.000 0.758 345 E HN 0.264 nan 8.360 nan 0.000 0.467 346 T N 1.906 116.478 114.554 0.030 0.000 2.708 346 T HA -0.078 4.275 4.350 0.005 0.000 0.266 346 T C 2.116 176.841 174.700 0.041 0.000 1.037 346 T CA 0.747 62.865 62.100 0.030 0.000 1.146 346 T CB -0.193 68.693 68.868 0.030 0.000 0.865 346 T HN 0.091 nan 8.240 nan 0.000 0.435 347 L N 0.745 122.005 121.223 0.062 0.000 2.046 347 L HA -0.118 4.225 4.340 0.005 0.000 0.208 347 L C 2.889 179.800 176.870 0.068 0.000 1.077 347 L CA 1.022 55.910 54.840 0.080 0.000 0.747 347 L CB -0.626 41.498 42.059 0.108 0.000 0.896 347 L HN 0.242 nan 8.230 nan 0.000 0.432 348 S N -0.756 114.992 115.700 0.080 0.000 2.359 348 S HA -0.208 4.265 4.470 0.005 0.000 0.224 348 S C 1.993 176.681 174.600 0.146 0.000 1.035 348 S CA 1.995 60.261 58.200 0.111 0.000 1.018 348 S CB -0.376 62.885 63.200 0.101 0.000 0.876 348 S HN 0.443 nan 8.310 nan 0.000 0.448 349 T N 2.784 117.417 114.554 0.132 0.000 2.746 349 T HA 0.018 4.371 4.350 0.005 0.000 0.267 349 T C 1.764 176.537 174.700 0.123 0.000 1.039 349 T CA 1.046 63.265 62.100 0.198 0.000 1.142 349 T CB -0.435 68.518 68.868 0.141 0.000 0.866 349 T HN 0.246 nan 8.240 nan 0.000 0.444 350 L N 0.689 121.912 121.223 0.000 0.000 2.056 350 L HA -0.070 4.273 4.340 0.005 0.000 0.207 350 L C 2.905 179.697 176.870 -0.130 0.000 1.078 350 L CA 1.102 55.868 54.840 -0.122 0.000 0.749 350 L CB -0.540 41.273 42.059 -0.409 0.000 0.901 350 L HN 0.156 nan 8.230 nan 0.000 0.433 351 E N -0.307 119.827 120.200 -0.110 0.000 2.058 351 E HA -0.269 4.084 4.350 0.005 0.000 0.194 351 E C 2.046 178.719 176.600 0.122 0.000 0.997 351 E CA 1.539 57.959 56.400 0.033 0.000 0.801 351 E CB -0.508 29.252 29.700 0.101 0.000 0.746 351 E HN 0.458 nan 8.360 nan 0.000 0.450 352 Y N 1.352 121.648 120.300 -0.006 0.000 2.081 352 Y HA -0.289 4.265 4.550 0.006 0.000 0.280 352 Y C 2.361 178.205 175.900 -0.093 0.000 1.163 352 Y CA 2.176 60.229 58.100 -0.078 0.000 1.135 352 Y CB -0.390 37.967 38.460 -0.171 0.000 0.970 352 Y HN 0.038 nan 8.280 nan 0.000 0.498 353 A N -1.000 121.937 122.820 0.194 0.000 1.929 353 A HA -0.193 4.130 4.320 0.005 0.000 0.216 353 A C 2.265 179.994 177.584 0.242 0.000 1.176 353 A CA 1.536 53.675 52.037 0.169 0.000 0.628 353 A CB -1.229 17.857 19.000 0.145 0.000 0.816 353 A HN 0.731 nan 8.150 nan 0.000 0.444 354 H N 0.934 120.136 119.070 0.220 0.000 2.319 354 H HA -0.169 4.390 4.556 0.005 0.000 0.299 354 H C 2.369 177.686 175.328 -0.018 0.000 1.092 354 H CA 2.037 58.119 56.048 0.057 0.000 1.302 354 H CB -0.055 29.655 29.762 -0.087 0.000 1.373 354 H HN 0.635 nan 8.280 nan 0.000 0.497 355 R N 0.571 121.052 120.500 -0.031 0.000 2.159 355 R HA -0.021 4.322 4.340 0.005 0.000 0.237 355 R C 2.202 178.411 176.300 -0.152 0.000 1.131 355 R CA 1.163 57.199 56.100 -0.107 0.000 0.982 355 R CB -0.470 29.780 30.300 -0.084 0.000 0.868 355 R HN 0.202 nan 8.270 nan 0.000 0.453 356 A N 1.722 124.457 122.820 -0.143 0.000 2.119 356 A HA -0.038 4.285 4.320 0.005 0.000 0.217 356 A C 1.732 179.258 177.584 -0.097 0.000 1.153 356 A CA 0.883 52.847 52.037 -0.121 0.000 0.692 356 A CB -0.220 18.718 19.000 -0.104 0.000 0.799 356 A HN 0.376 nan 8.150 nan 0.000 0.458 357 K N 0.437 120.760 120.400 -0.129 0.000 2.211 357 K HA -0.122 4.201 4.320 0.005 0.000 0.204 357 K C 0.867 177.397 176.600 -0.116 0.000 1.047 357 K CA 1.241 57.449 56.287 -0.132 0.000 0.935 357 K CB -0.165 32.199 32.500 -0.227 0.000 0.728 357 K HN 0.427 nan 8.250 nan 0.000 0.452 358 N N 0.746 119.373 118.700 -0.121 0.000 2.515 358 N HA 0.004 4.747 4.740 0.005 0.000 0.185 358 N C 0.287 175.762 175.510 -0.057 0.000 1.109 358 N CA 0.587 53.585 53.050 -0.088 0.000 0.903 358 N CB 0.154 38.589 38.487 -0.087 0.000 0.969 358 N HN 0.193 nan 8.380 nan 0.000 0.450 359 I N 1.943 122.483 120.570 -0.049 0.000 2.441 359 I HA 0.114 4.287 4.170 0.005 0.000 0.287 359 I C 0.096 176.207 176.117 -0.011 0.000 1.049 359 I CA -0.354 60.933 61.300 -0.023 0.000 1.381 359 I CB 0.839 38.835 38.000 -0.007 0.000 1.409 359 I HN -0.256 nan 8.210 nan 0.000 0.523 360 L N 6.653 127.876 121.223 -0.001 0.000 2.289 360 L HA 0.472 4.815 4.340 0.005 0.000 0.285 360 L C -0.292 176.591 176.870 0.021 0.000 1.049 360 L CA -0.691 54.152 54.840 0.005 0.000 0.804 360 L CB 0.651 42.712 42.059 0.004 0.000 1.195 360 L HN 0.561 nan 8.230 nan 0.000 0.428 361 N N 1.738 120.452 118.700 0.023 0.000 2.432 361 N HA 0.466 5.209 4.740 0.005 0.000 0.292 361 N C -0.907 174.622 175.510 0.032 0.000 1.193 361 N CA -0.815 52.255 53.050 0.034 0.000 0.878 361 N CB 1.722 40.234 38.487 0.041 0.000 1.252 361 N HN 0.420 nan 8.380 nan 0.000 0.520 362 K N 0.790 121.214 120.400 0.039 0.000 2.562 362 K HA 0.405 4.728 4.320 0.005 0.000 0.206 362 K C -2.602 174.041 176.600 0.072 0.000 1.033 362 K CA -1.308 55.006 56.287 0.046 0.000 1.029 362 K CB 1.288 33.809 32.500 0.034 0.000 1.393 362 K HN 0.256 nan 8.250 nan 0.000 0.539 363 P HA -0.070 nan 4.420 nan 0.000 0.271 363 P C -0.026 177.419 177.300 0.242 0.000 1.216 363 P CA -0.112 63.103 63.100 0.191 0.000 0.776 363 P CB 0.579 32.397 31.700 0.198 0.000 0.881 364 E N 0.000 120.298 120.200 0.163 0.000 2.725 364 E HA 0.000 4.353 4.350 0.005 0.000 0.291 364 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 364 E CB 0.000 29.420 29.700 -0.467 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440