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 1lcu_1_A DATA FIRST_RESID 15 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.732 174.700 0.054 0.000 1.109 15 T CA 0.000 62.102 62.100 0.004 0.000 1.349 15 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 16 T N 2.715 117.353 114.554 0.139 0.000 2.772 16 T HA 0.832 5.182 4.350 0.000 0.000 0.288 16 T C 0.217 174.992 174.700 0.125 0.000 0.994 16 T CA -0.059 62.103 62.100 0.102 0.000 0.951 16 T CB 1.409 70.269 68.868 -0.014 0.000 0.933 16 T HN 0.701 nan 8.240 nan 0.000 0.447 17 A N 3.879 126.755 122.820 0.095 0.000 2.287 17 A HA 0.791 5.111 4.320 0.000 0.000 0.273 17 A C -0.170 177.485 177.584 0.119 0.000 1.091 17 A CA -0.617 51.458 52.037 0.064 0.000 0.817 17 A CB 0.324 19.408 19.000 0.139 0.000 1.069 17 A HN 0.842 nan 8.150 nan 0.000 0.492 18 L N 0.712 121.993 121.223 0.097 0.000 2.331 18 L HA 0.580 4.920 4.340 0.000 0.000 0.275 18 L C -0.913 176.034 176.870 0.128 0.000 1.022 18 L CA -0.859 54.052 54.840 0.118 0.000 0.812 18 L CB 1.921 44.038 42.059 0.096 0.000 1.257 18 L HN 0.377 nan 8.230 nan 0.000 0.435 19 V N 1.673 121.645 119.914 0.097 0.000 2.380 19 V HA 0.224 4.344 4.120 0.000 0.000 0.286 19 V C -0.768 175.433 176.094 0.178 0.000 1.015 19 V CA -0.496 61.793 62.300 -0.019 0.000 0.834 19 V CB 1.650 33.173 31.823 -0.501 0.000 1.009 19 V HN 0.860 nan 8.190 nan 0.000 0.428 20 C N 4.595 123.978 119.300 0.137 0.000 2.335 20 C HA 0.553 5.014 4.460 0.000 0.000 0.318 20 C C -0.236 174.853 174.990 0.165 0.000 1.150 20 C CA -0.598 58.532 59.018 0.186 0.000 1.466 20 C CB 0.029 27.855 27.740 0.143 0.000 2.024 20 C HN 0.925 nan 8.230 nan 0.000 0.429 21 D N 4.809 125.334 120.400 0.208 0.000 2.479 21 D HA 0.223 4.863 4.640 0.000 0.000 0.218 21 D C 0.038 176.390 176.300 0.086 0.000 1.131 21 D CA 0.057 54.149 54.000 0.153 0.000 0.916 21 D CB 0.343 41.268 40.800 0.208 0.000 1.022 21 D HN 0.780 nan 8.370 nan 0.000 0.515 22 N N 2.119 120.874 118.700 0.092 0.000 2.434 22 N HA 0.551 5.291 4.740 0.000 0.000 0.272 22 N C 0.095 175.602 175.510 -0.005 0.000 1.040 22 N CA -1.001 52.061 53.050 0.021 0.000 0.956 22 N CB 1.912 40.434 38.487 0.058 0.000 1.108 22 N HN 0.275 nan 8.380 nan 0.000 0.481 23 G N 0.168 108.940 108.800 -0.047 0.000 2.533 23 G HA2 0.258 4.218 3.960 0.000 0.000 0.304 23 G HA3 0.258 4.218 3.960 0.000 0.000 0.304 23 G C 0.477 175.341 174.900 -0.059 0.000 1.263 23 G CA -0.707 44.367 45.100 -0.043 0.000 0.964 23 G HN 0.440 nan 8.290 nan 0.000 0.479 24 S N 0.050 115.710 115.700 -0.067 0.000 2.400 24 S HA -0.188 4.283 4.470 0.000 0.000 0.234 24 S C 2.177 176.758 174.600 -0.032 0.000 1.049 24 S CA 2.087 60.235 58.200 -0.087 0.000 1.039 24 S CB -0.215 62.902 63.200 -0.139 0.000 0.856 24 S HN 0.911 nan 8.310 nan 0.000 0.465 25 G N 0.159 108.943 108.800 -0.026 0.000 2.729 25 G HA2 0.448 4.409 3.960 0.000 0.000 0.211 25 G HA3 0.448 4.409 3.960 0.000 0.000 0.211 25 G C 0.238 175.146 174.900 0.014 0.000 1.182 25 G CA -0.278 44.845 45.100 0.038 0.000 0.851 25 G HN 0.335 nan 8.290 nan 0.000 0.607 26 L N 0.958 122.154 121.223 -0.046 0.000 2.334 26 L HA 0.595 4.935 4.340 0.000 0.000 0.273 26 L C -0.803 175.939 176.870 -0.214 0.000 1.013 26 L CA -1.016 53.749 54.840 -0.125 0.000 0.816 26 L CB 2.726 44.733 42.059 -0.085 0.000 1.278 26 L HN -0.128 nan 8.230 nan 0.000 0.431 27 V N 2.026 121.670 119.914 -0.451 0.000 2.398 27 V HA 0.367 4.488 4.120 0.000 0.000 0.286 27 V C -0.350 175.424 176.094 -0.534 0.000 1.026 27 V CA -0.730 61.248 62.300 -0.537 0.000 0.868 27 V CB 1.452 32.697 31.823 -0.963 0.000 0.982 27 V HN 0.538 nan 8.190 nan 0.000 0.443 28 K N 3.912 124.154 120.400 -0.265 0.000 2.367 28 K HA 0.788 5.109 4.320 0.000 0.000 0.263 28 K C -0.224 176.312 176.600 -0.105 0.000 1.000 28 K CA 0.079 56.206 56.287 -0.267 0.000 0.891 28 K CB 1.693 34.107 32.500 -0.145 0.000 1.117 28 K HN 0.865 nan 8.250 nan 0.000 0.443 29 A N 1.540 124.234 122.820 -0.209 0.000 2.346 29 A HA 0.973 5.293 4.320 0.000 0.000 0.313 29 A C -0.240 177.256 177.584 -0.146 0.000 1.140 29 A CA -0.289 51.745 52.037 -0.006 0.000 0.826 29 A CB 1.539 20.546 19.000 0.011 0.000 1.332 29 A HN 0.685 nan 8.150 nan 0.000 0.457 30 G N -1.243 107.578 108.800 0.034 0.000 2.321 30 G HA2 0.494 4.454 3.960 0.000 0.000 0.298 30 G HA3 0.494 4.454 3.960 0.000 0.000 0.298 30 G C -1.408 173.511 174.900 0.033 0.000 1.385 30 G CA -0.903 44.139 45.100 -0.097 0.000 0.856 30 G HN 0.622 nan 8.290 nan 0.000 0.584 31 F N 1.308 121.454 119.950 0.325 0.000 2.379 31 F HA 0.707 5.234 4.527 0.001 0.000 0.332 31 F C 1.247 177.178 175.800 0.220 0.000 1.096 31 F CA 0.154 58.260 58.000 0.177 0.000 1.105 31 F CB 1.280 40.317 39.000 0.060 0.000 1.189 31 F HN 0.783 nan 8.300 nan 0.000 0.515 32 A N 1.463 124.435 122.820 0.253 0.000 2.454 32 A HA 0.373 4.693 4.320 0.000 0.000 0.256 32 A C 1.581 179.257 177.584 0.153 0.000 1.132 32 A CA 0.285 52.374 52.037 0.087 0.000 0.810 32 A CB -1.097 17.956 19.000 0.088 0.000 1.083 32 A HN 1.727 nan 8.150 nan 0.000 0.516 33 G N -0.755 108.090 108.800 0.075 0.000 2.244 33 G HA2 -0.209 3.752 3.960 0.000 0.000 0.274 33 G HA3 -0.209 3.752 3.960 0.000 0.000 0.274 33 G C -0.162 174.841 174.900 0.171 0.000 1.002 33 G CA 0.811 45.973 45.100 0.103 0.000 0.740 33 G HN 0.861 nan 8.290 nan 0.000 0.516 34 D N -0.017 120.558 120.400 0.292 0.000 2.256 34 D HA 0.314 4.954 4.640 0.000 0.000 0.246 34 D C 1.249 177.760 176.300 0.351 0.000 1.042 34 D CA -0.112 54.074 54.000 0.310 0.000 0.841 34 D CB 1.134 42.144 40.800 0.350 0.000 1.223 34 D HN 0.238 nan 8.370 nan 0.000 0.470 35 D N 0.573 121.101 120.400 0.213 0.000 2.389 35 D HA -0.080 4.560 4.640 0.000 0.000 0.221 35 D C -0.013 176.413 176.300 0.209 0.000 0.974 35 D CA 0.317 54.434 54.000 0.195 0.000 0.923 35 D CB 0.420 41.291 40.800 0.118 0.000 0.892 35 D HN 0.321 nan 8.370 nan 0.000 0.518 36 A N 0.083 122.976 122.820 0.121 0.000 2.597 36 A HA 0.497 4.818 4.320 0.000 0.000 0.292 36 A C -2.928 174.134 177.584 -0.868 0.000 1.057 36 A CA -1.276 50.648 52.037 -0.189 0.000 0.674 36 A CB 1.224 20.163 19.000 -0.101 0.000 1.278 36 A HN -0.046 nan 8.150 nan 0.000 0.416 37 P HA 0.129 nan 4.420 nan 0.000 0.267 37 P C 0.232 177.030 177.300 -0.837 0.000 1.205 37 P CA 0.118 62.178 63.100 -1.734 0.000 0.765 37 P CB 1.094 31.794 31.700 -1.666 0.000 0.828 38 R N 3.014 123.160 120.500 -0.589 0.000 2.075 38 R HA 0.092 4.432 4.340 0.000 0.000 0.226 38 R C 0.624 176.770 176.300 -0.257 0.000 1.114 38 R CA 0.868 56.781 56.100 -0.313 0.000 0.972 38 R CB 0.001 30.184 30.300 -0.195 0.000 0.869 38 R HN 0.619 nan 8.270 nan 0.000 0.437 39 A N 0.661 123.320 122.820 -0.267 0.000 2.304 39 A HA 0.569 4.889 4.320 0.000 0.000 0.323 39 A C -1.177 176.309 177.584 -0.162 0.000 1.195 39 A CA -0.517 51.450 52.037 -0.115 0.000 0.826 39 A CB 1.828 20.834 19.000 0.011 0.000 1.184 39 A HN 0.070 nan 8.150 nan 0.000 0.496 40 V N 3.529 123.398 119.914 -0.075 0.000 2.509 40 V HA 0.535 4.656 4.120 0.000 0.000 0.289 40 V C -0.997 175.103 176.094 0.010 0.000 1.026 40 V CA -0.323 61.868 62.300 -0.181 0.000 0.872 40 V CB 0.274 31.937 31.823 -0.266 0.000 1.017 40 V HN 0.888 nan 8.190 nan 0.000 0.436 41 F N 3.963 123.881 119.950 -0.053 0.000 2.640 41 F HA 0.963 5.490 4.527 0.000 0.000 0.324 41 F C -2.847 172.942 175.800 -0.019 0.000 1.077 41 F CA -3.147 54.842 58.000 -0.018 0.000 0.965 41 F CB 1.532 40.546 39.000 0.024 0.000 1.351 41 F HN 0.229 nan 8.300 nan 0.000 0.487 42 P HA 0.017 nan 4.420 nan 0.000 0.271 42 P C -0.244 177.106 177.300 0.082 0.000 1.216 42 P CA -0.074 63.065 63.100 0.066 0.000 0.771 42 P CB 1.631 33.360 31.700 0.047 0.000 0.864 43 S N 2.762 118.462 115.700 -0.000 0.000 3.456 43 S HA 0.215 4.686 4.470 0.000 0.000 0.229 43 S C 0.513 175.076 174.600 -0.061 0.000 1.416 43 S CA -0.607 57.586 58.200 -0.011 0.000 1.197 43 S CB -1.911 61.275 63.200 -0.022 0.000 1.201 43 S HN 0.294 nan 8.310 nan 0.000 0.479 44 I N -1.013 119.483 120.570 -0.123 0.000 3.023 44 I HA 0.825 4.995 4.170 0.000 0.000 0.312 44 I C -0.627 175.389 176.117 -0.168 0.000 1.056 44 I CA -1.384 59.755 61.300 -0.269 0.000 1.033 44 I CB 1.556 39.326 38.000 -0.384 0.000 1.233 44 I HN -0.069 nan 8.210 nan 0.000 0.462 45 V N 1.484 121.293 119.914 -0.175 0.000 2.653 45 V HA 0.736 4.856 4.120 0.000 0.000 0.298 45 V C 0.072 176.113 176.094 -0.087 0.000 1.097 45 V CA -0.334 61.899 62.300 -0.112 0.000 0.908 45 V CB 1.424 33.191 31.823 -0.092 0.000 1.024 45 V HN 1.207 nan 8.190 nan 0.000 0.435 46 G N 4.110 112.883 108.800 -0.044 0.000 2.417 46 G HA2 0.846 4.806 3.960 0.000 0.000 0.334 46 G HA3 0.846 4.806 3.960 0.000 0.000 0.334 46 G C -0.906 174.014 174.900 0.034 0.000 1.150 46 G CA -0.635 44.453 45.100 -0.022 0.000 0.923 46 G HN 0.514 nan 8.290 nan 0.000 0.485 47 R N 0.642 121.151 120.500 0.015 0.000 2.707 47 R HA 0.297 4.637 4.340 0.000 0.000 0.272 47 R C -2.898 173.412 176.300 0.016 0.000 1.011 47 R CA -1.691 54.430 56.100 0.036 0.000 0.893 47 R CB 2.329 32.631 30.300 0.003 0.000 1.233 47 R HN 0.307 nan 8.270 nan 0.000 0.464 48 P HA -0.052 nan 4.420 nan 0.000 0.259 48 P C 0.347 177.689 177.300 0.069 0.000 1.163 48 P CA 0.446 63.576 63.100 0.050 0.000 0.760 48 P CB 0.410 32.175 31.700 0.109 0.000 0.762 49 R N 2.605 123.135 120.500 0.050 0.000 2.355 49 R HA -0.173 4.168 4.340 0.000 0.000 0.219 49 R C 0.601 176.973 176.300 0.120 0.000 1.107 49 R CA 0.598 56.731 56.100 0.054 0.000 1.021 49 R CB -0.679 29.634 30.300 0.020 0.000 0.852 49 R HN 0.629 nan 8.270 nan 0.000 0.475 62 S N 0.114 115.819 115.700 0.007 0.000 2.582 62 S HA 0.455 4.925 4.470 0.000 0.000 0.296 62 S C -1.276 173.275 174.600 -0.081 0.000 1.118 62 S CA -0.754 57.475 58.200 0.048 0.000 0.947 62 S CB 0.206 63.405 63.200 -0.001 0.000 1.131 62 S HN 0.072 nan 8.310 nan 0.000 0.453 63 Y N 1.465 121.726 120.300 -0.066 0.000 2.403 63 Y HA 0.812 5.362 4.550 0.000 0.000 0.323 63 Y C 0.438 176.251 175.900 -0.146 0.000 1.226 63 Y CA -0.865 57.178 58.100 -0.096 0.000 1.235 63 Y CB 1.763 40.172 38.460 -0.085 0.000 1.248 63 Y HN 0.752 nan 8.280 nan 0.000 0.489 64 V N 1.279 121.116 119.914 -0.128 0.000 3.087 64 V HA 0.809 4.929 4.120 0.000 0.000 0.306 64 V C -0.012 175.829 176.094 -0.422 0.000 1.187 64 V CA 0.195 62.328 62.300 -0.278 0.000 0.999 64 V CB 1.349 32.937 31.823 -0.391 0.000 1.049 64 V HN 1.124 nan 8.190 nan 0.000 0.431 65 G N 4.643 113.263 108.800 -0.300 0.000 2.569 65 G HA2 -0.238 3.722 3.960 0.000 0.000 0.259 65 G HA3 -0.238 3.722 3.960 0.000 0.000 0.259 65 G C 0.334 175.182 174.900 -0.086 0.000 1.263 65 G CA 0.548 45.531 45.100 -0.194 0.000 0.928 65 G HN 0.909 nan 8.290 nan 0.000 0.572 66 D N 0.364 120.749 120.400 -0.026 0.000 2.271 66 D HA -0.070 4.570 4.640 0.000 0.000 0.207 66 D C 2.028 178.321 176.300 -0.013 0.000 0.983 66 D CA 1.543 55.546 54.000 0.005 0.000 0.878 66 D CB -0.062 40.760 40.800 0.036 0.000 0.920 66 D HN 0.663 nan 8.370 nan 0.000 0.479 67 E N 0.698 120.877 120.200 -0.035 0.000 2.028 67 E HA -0.104 4.247 4.350 0.000 0.000 0.190 67 E C 2.079 178.693 176.600 0.024 0.000 0.984 67 E CA 0.913 57.319 56.400 0.010 0.000 0.800 67 E CB -0.015 29.700 29.700 0.024 0.000 0.758 67 E HN 0.100 nan 8.360 nan 0.000 0.448 68 A N 1.015 123.841 122.820 0.009 0.000 1.986 68 A HA -0.319 4.001 4.320 0.000 0.000 0.220 68 A C 2.149 179.705 177.584 -0.048 0.000 1.171 68 A CA 2.085 54.122 52.037 -0.000 0.000 0.640 68 A CB -0.854 18.130 19.000 -0.026 0.000 0.811 68 A HN 0.441 nan 8.150 nan 0.000 0.451 69 Q N 1.432 121.207 119.800 -0.042 0.000 2.045 69 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 69 Q C 1.780 177.757 176.000 -0.039 0.000 0.991 69 Q CA 2.728 58.507 55.803 -0.040 0.000 0.851 69 Q CB -0.764 27.962 28.738 -0.021 0.000 0.911 69 Q HN 0.677 nan 8.270 nan 0.000 0.418 70 S N -1.032 114.649 115.700 -0.031 0.000 2.954 70 S HA 0.117 4.587 4.470 0.000 0.000 0.234 70 S C 0.167 174.730 174.600 -0.063 0.000 0.978 70 S CA 0.132 58.312 58.200 -0.034 0.000 1.045 70 S CB -0.130 63.060 63.200 -0.017 0.000 0.807 70 S HN 0.435 nan 8.310 nan 0.000 0.508 71 K N 0.096 120.441 120.400 -0.091 0.000 2.817 71 K HA 0.182 4.503 4.320 0.000 0.000 0.183 71 K C 1.010 177.536 176.600 -0.125 0.000 1.145 71 K CA -0.300 55.902 56.287 -0.142 0.000 1.114 71 K CB 0.314 32.652 32.500 -0.271 0.000 0.767 71 K HN 0.171 nan 8.250 nan 0.000 0.453 72 R N 1.623 122.074 120.500 -0.083 0.000 2.105 72 R HA -0.094 4.246 4.340 0.000 0.000 0.239 72 R C 1.702 177.967 176.300 -0.057 0.000 1.135 72 R CA 2.457 58.518 56.100 -0.065 0.000 0.967 72 R CB -1.070 29.203 30.300 -0.044 0.000 0.861 72 R HN 0.256 nan 8.270 nan 0.000 0.442 73 G N 1.120 109.887 108.800 -0.054 0.000 2.475 73 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 73 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 73 G C 1.326 176.197 174.900 -0.049 0.000 1.125 73 G CA 1.145 46.219 45.100 -0.043 0.000 0.755 73 G HN 0.600 nan 8.290 nan 0.000 0.565 74 I N -2.620 117.906 120.570 -0.073 0.000 3.856 74 I HA 0.559 4.729 4.170 0.000 0.000 0.330 74 I C -0.596 175.474 176.117 -0.079 0.000 1.546 74 I CA -0.612 60.644 61.300 -0.073 0.000 1.132 74 I CB 0.316 38.261 38.000 -0.091 0.000 1.157 74 I HN -0.177 nan 8.210 nan 0.000 0.440 75 L N 0.687 121.865 121.223 -0.075 0.000 2.230 75 L HA 0.640 4.981 4.340 0.000 0.000 0.255 75 L C 0.109 176.954 176.870 -0.041 0.000 1.039 75 L CA -0.232 54.568 54.840 -0.066 0.000 0.846 75 L CB 2.079 44.080 42.059 -0.096 0.000 1.419 75 L HN 0.224 nan 8.230 nan 0.000 0.435 76 T N -0.824 113.709 114.554 -0.035 0.000 3.209 76 T HA 0.531 4.881 4.350 0.000 0.000 0.366 76 T C -0.441 174.232 174.700 -0.045 0.000 1.293 76 T CA -0.525 61.559 62.100 -0.027 0.000 1.417 76 T CB -0.487 68.376 68.868 -0.009 0.000 1.013 76 T HN 0.305 nan 8.240 nan 0.000 0.572 77 L N 2.729 123.910 121.223 -0.071 0.000 2.559 77 L HA 0.356 4.696 4.340 0.000 0.000 0.274 77 L C 0.384 177.175 176.870 -0.131 0.000 1.205 77 L CA 0.081 54.844 54.840 -0.128 0.000 0.907 77 L CB 0.060 42.011 42.059 -0.181 0.000 1.153 77 L HN 0.320 nan 8.230 nan 0.000 0.490 78 K N 3.757 124.068 120.400 -0.149 0.000 2.397 78 K HA 0.395 4.715 4.320 0.000 0.000 0.253 78 K C -1.070 175.457 176.600 -0.122 0.000 0.932 78 K CA -0.751 55.488 56.287 -0.080 0.000 0.795 78 K CB 1.784 34.263 32.500 -0.035 0.000 1.159 78 K HN 0.191 nan 8.250 nan 0.000 0.424 79 Y N 2.542 122.789 120.300 -0.088 0.000 2.393 79 Y HA 0.152 4.702 4.550 0.000 0.000 0.338 79 Y C -1.253 174.562 175.900 -0.142 0.000 1.029 79 Y CA -1.767 56.266 58.100 -0.112 0.000 1.239 79 Y CB 0.459 38.846 38.460 -0.122 0.000 1.170 79 Y HN 0.476 nan 8.280 nan 0.000 0.515 80 P HA -0.081 nan 4.420 nan 0.000 0.215 80 P C -0.130 177.061 177.300 -0.181 0.000 1.157 80 P CA 1.112 64.126 63.100 -0.144 0.000 0.859 80 P CB 0.426 31.993 31.700 -0.222 0.000 0.786 81 I N 0.609 121.082 120.570 -0.162 0.000 2.436 81 I HA 0.072 4.242 4.170 0.000 0.000 0.289 81 I C 0.607 176.637 176.117 -0.145 0.000 1.083 81 I CA 0.085 61.283 61.300 -0.171 0.000 1.372 81 I CB 0.157 38.071 38.000 -0.143 0.000 1.408 81 I HN -0.039 nan 8.210 nan 0.000 0.516 82 E N 6.152 126.254 120.200 -0.163 0.000 2.165 82 E HA 0.225 4.575 4.350 0.000 0.000 0.266 82 E C -0.549 175.964 176.600 -0.146 0.000 0.889 82 E CA -0.630 55.629 56.400 -0.235 0.000 0.756 82 E CB 0.476 30.053 29.700 -0.204 0.000 1.131 82 E HN 0.542 nan 8.360 nan 0.000 0.411 83 H N 2.704 121.706 119.070 -0.114 0.000 2.713 83 H HA -0.233 4.324 4.556 0.000 0.000 0.311 83 H C 0.910 176.182 175.328 -0.093 0.000 1.175 83 H CA 1.356 57.339 56.048 -0.108 0.000 1.143 83 H CB -1.486 28.228 29.762 -0.080 0.000 1.434 83 H HN 0.988 nan 8.280 nan 0.000 0.418 84 G N -1.481 107.315 108.800 -0.006 0.000 2.267 84 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 84 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 84 G C 0.196 175.103 174.900 0.012 0.000 0.998 84 G CA 0.398 45.495 45.100 -0.005 0.000 0.620 84 G HN 0.404 nan 8.290 nan 0.000 0.529 85 I N 1.005 121.579 120.570 0.007 0.000 2.607 85 I HA 0.545 4.716 4.170 0.000 0.000 0.305 85 I C 0.713 176.762 176.117 -0.114 0.000 0.995 85 I CA -1.390 59.905 61.300 -0.009 0.000 1.148 85 I CB 1.641 39.665 38.000 0.040 0.000 1.323 85 I HN 0.070 nan 8.210 nan 0.000 0.461 86 I N 3.640 124.081 120.570 -0.214 0.000 2.352 86 I HA 0.122 4.292 4.170 0.000 0.000 0.290 86 I C 0.874 176.697 176.117 -0.490 0.000 1.036 86 I CA 0.163 61.169 61.300 -0.491 0.000 1.336 86 I CB 0.939 38.387 38.000 -0.920 0.000 1.407 86 I HN 0.833 nan 8.210 nan 0.000 0.497 87 T N 1.145 115.469 114.554 -0.382 0.000 2.971 87 T HA 0.100 4.450 4.350 0.000 0.000 0.252 87 T C 0.686 175.254 174.700 -0.220 0.000 1.022 87 T CA -0.139 61.829 62.100 -0.220 0.000 0.980 87 T CB 0.122 68.929 68.868 -0.101 0.000 1.044 87 T HN 0.466 nan 8.240 nan 0.000 0.501 88 N N -0.121 118.384 118.700 -0.325 0.000 2.746 88 N HA 0.187 4.928 4.740 0.000 0.000 0.250 88 N C -0.463 174.912 175.510 -0.225 0.000 1.146 88 N CA -0.543 52.399 53.050 -0.180 0.000 0.828 88 N CB 0.589 39.014 38.487 -0.104 0.000 1.158 88 N HN 0.299 nan 8.380 nan 0.000 0.519 89 W N 1.559 122.854 121.300 -0.009 0.000 2.342 89 W HA -0.069 4.591 4.660 0.000 0.000 0.297 89 W C 1.837 178.364 176.519 0.013 0.000 1.213 89 W CA 0.402 57.750 57.345 0.005 0.000 1.251 89 W CB 0.114 29.610 29.460 0.060 0.000 1.136 89 W HN 0.441 nan 8.180 nan 0.000 0.526 90 D N 0.192 120.718 120.400 0.210 0.000 2.144 90 D HA -0.157 4.483 4.640 0.000 0.000 0.199 90 D C 1.233 177.578 176.300 0.075 0.000 0.984 90 D CA 1.626 55.712 54.000 0.143 0.000 0.834 90 D CB -0.240 40.620 40.800 0.101 0.000 0.955 90 D HN 0.167 nan 8.370 nan 0.000 0.465 91 D N -0.398 120.004 120.400 0.003 0.000 2.194 91 D HA -0.074 4.566 4.640 0.000 0.000 0.204 91 D C 1.833 178.060 176.300 -0.121 0.000 0.964 91 D CA 0.297 54.267 54.000 -0.049 0.000 0.846 91 D CB -0.099 40.654 40.800 -0.079 0.000 0.962 91 D HN 0.074 nan 8.370 nan 0.000 0.490 92 M N 0.930 120.396 119.600 -0.223 0.000 2.117 92 M HA -0.104 4.377 4.480 0.000 0.000 0.262 92 M C 1.555 177.640 176.300 -0.359 0.000 1.065 92 M CA 1.514 56.499 55.300 -0.526 0.000 1.114 92 M CB -0.235 31.881 32.600 -0.807 0.000 1.361 92 M HN -0.062 nan 8.290 nan 0.000 0.408 93 E N -0.499 119.731 120.200 0.049 0.000 2.070 93 E HA -0.297 4.053 4.350 0.000 0.000 0.197 93 E C 2.032 178.871 176.600 0.398 0.000 1.004 93 E CA 1.643 58.288 56.400 0.408 0.000 0.805 93 E CB -0.349 29.610 29.700 0.433 0.000 0.744 93 E HN 0.374 nan 8.360 nan 0.000 0.451 94 K N 1.189 121.712 120.400 0.205 0.000 2.148 94 K HA -0.082 4.239 4.320 0.000 0.000 0.204 94 K C 1.892 178.604 176.600 0.187 0.000 1.050 94 K CA 0.810 57.226 56.287 0.215 0.000 0.942 94 K CB -0.131 32.427 32.500 0.097 0.000 0.724 94 K HN 0.095 nan 8.250 nan 0.000 0.446 95 I N -0.831 119.755 120.570 0.027 0.000 2.252 95 I HA -0.255 3.915 4.170 0.000 0.000 0.245 95 I C 1.737 177.923 176.117 0.115 0.000 1.102 95 I CA 0.957 62.266 61.300 0.015 0.000 1.385 95 I CB -0.379 37.517 38.000 -0.173 0.000 1.064 95 I HN 0.275 nan 8.210 nan 0.000 0.414 96 W N 0.710 122.022 121.300 0.020 0.000 2.388 96 W HA -0.175 4.485 4.660 0.001 0.000 0.294 96 W C 2.718 179.189 176.519 -0.080 0.000 1.212 96 W CA 1.307 58.484 57.345 -0.281 0.000 1.271 96 W CB -1.290 27.868 29.460 -0.505 0.000 1.126 96 W HN 0.322 nan 8.180 nan 0.000 0.535 97 H N -0.710 118.686 119.070 0.543 0.000 2.321 97 H HA -0.225 4.331 4.556 0.001 0.000 0.300 97 H C 2.193 177.791 175.328 0.449 0.000 1.087 97 H CA 2.625 59.067 56.048 0.657 0.000 1.319 97 H CB -0.782 29.241 29.762 0.434 0.000 1.379 97 H HN 0.169 nan 8.280 nan 0.000 0.501 98 H N -0.786 118.335 119.070 0.084 0.000 2.421 98 H HA -0.058 4.498 4.556 0.001 0.000 0.298 98 H C 1.907 177.162 175.328 -0.121 0.000 1.087 98 H CA 2.114 58.090 56.048 -0.120 0.000 1.330 98 H CB -0.249 29.404 29.762 -0.181 0.000 1.388 98 H HN 0.357 nan 8.280 nan 0.000 0.526 99 T N 0.017 114.504 114.554 -0.112 0.000 2.821 99 T HA -0.078 4.272 4.350 0.000 0.000 0.267 99 T C 1.554 176.204 174.700 -0.083 0.000 1.046 99 T CA 1.472 63.502 62.100 -0.116 0.000 1.139 99 T CB -0.300 68.578 68.868 0.017 0.000 0.871 99 T HN 0.280 nan 8.240 nan 0.000 0.454 100 F N -0.324 119.651 119.950 0.040 0.000 2.049 100 F HA 0.050 4.578 4.527 0.000 0.000 0.288 100 F C 2.270 177.951 175.800 -0.198 0.000 1.141 100 F CA 0.606 58.550 58.000 -0.094 0.000 1.165 100 F CB -0.542 38.376 39.000 -0.136 0.000 1.012 100 F HN 0.057 nan 8.300 nan 0.000 0.475 101 Y N 0.635 121.049 120.300 0.190 0.000 2.128 101 Y HA -0.229 4.322 4.550 0.001 0.000 0.284 101 Y C 2.106 177.947 175.900 -0.099 0.000 1.154 101 Y CA 1.928 60.035 58.100 0.011 0.000 1.149 101 Y CB -0.907 37.496 38.460 -0.094 0.000 0.976 101 Y HN 0.131 nan 8.280 nan 0.000 0.505 102 N N -0.948 117.693 118.700 -0.098 0.000 2.245 102 N HA -0.108 4.633 4.740 0.000 0.000 0.185 102 N C 1.702 177.041 175.510 -0.285 0.000 1.036 102 N CA 0.610 53.529 53.050 -0.219 0.000 0.857 102 N CB 0.031 38.318 38.487 -0.335 0.000 1.015 102 N HN 0.148 nan 8.380 nan 0.000 0.436 103 E N 0.822 120.727 120.200 -0.491 0.000 2.047 103 E HA -0.077 4.274 4.350 0.000 0.000 0.191 103 E C 1.597 178.120 176.600 -0.127 0.000 0.987 103 E CA 0.983 57.184 56.400 -0.331 0.000 0.799 103 E CB -0.033 29.441 29.700 -0.377 0.000 0.752 103 E HN 0.217 nan 8.360 nan 0.000 0.449 104 L N -0.105 121.073 121.223 -0.075 0.000 2.556 104 L HA 0.175 4.515 4.340 0.000 0.000 0.226 104 L C 0.308 177.233 176.870 0.091 0.000 1.089 104 L CA 0.214 55.054 54.840 0.000 0.000 0.864 104 L CB 0.039 42.086 42.059 -0.020 0.000 1.067 104 L HN -0.018 nan 8.230 nan 0.000 0.477 105 R N 0.407 120.934 120.500 0.046 0.000 3.146 105 R HA -0.119 4.221 4.340 0.000 0.000 0.250 105 R C -0.611 175.742 176.300 0.089 0.000 0.912 105 R CA 0.870 57.010 56.100 0.067 0.000 0.633 105 R CB -2.242 28.099 30.300 0.068 0.000 1.180 105 R HN 0.247 nan 8.270 nan 0.000 0.464 106 V N -3.967 115.974 119.914 0.044 0.000 3.182 106 V HA 0.941 5.061 4.120 0.000 0.000 0.308 106 V C -0.385 175.657 176.094 -0.085 0.000 1.240 106 V CA -0.645 61.691 62.300 0.061 0.000 1.063 106 V CB 2.551 34.464 31.823 0.150 0.000 1.076 106 V HN 0.293 nan 8.190 nan 0.000 0.446 107 A N 1.966 124.780 122.820 -0.009 0.000 2.280 107 A HA 0.772 5.092 4.320 0.000 0.000 0.320 107 A C -1.240 176.234 177.584 -0.183 0.000 1.366 107 A CA -1.521 50.447 52.037 -0.116 0.000 0.938 107 A CB 0.604 19.566 19.000 -0.063 0.000 1.157 107 A HN 0.791 nan 8.150 nan 0.000 0.536 108 P HA -0.211 nan 4.420 nan 0.000 0.215 108 P C 0.699 177.842 177.300 -0.261 0.000 1.153 108 P CA 1.304 64.118 63.100 -0.477 0.000 0.853 108 P CB 0.165 31.538 31.700 -0.545 0.000 0.788 109 E N 0.417 120.528 120.200 -0.148 0.000 2.335 109 E HA -0.081 4.270 4.350 0.000 0.000 0.191 109 E C 0.993 177.500 176.600 -0.156 0.000 1.150 109 E CA 0.346 56.683 56.400 -0.105 0.000 1.001 109 E CB -0.388 29.289 29.700 -0.037 0.000 1.127 109 E HN 0.429 nan 8.360 nan 0.000 0.462 110 E N -0.017 120.035 120.200 -0.247 0.000 2.665 110 E HA 0.057 4.407 4.350 0.000 0.000 0.225 110 E C -0.548 175.675 176.600 -0.628 0.000 0.922 110 E CA -0.150 56.013 56.400 -0.395 0.000 1.242 110 E CB 0.519 29.965 29.700 -0.423 0.000 1.197 110 E HN 0.173 nan 8.360 nan 0.000 0.581 111 H N 0.222 119.171 119.070 -0.201 0.000 2.759 111 H HA 0.336 4.892 4.556 0.000 0.000 0.354 111 H C -2.716 172.427 175.328 -0.308 0.000 1.074 111 H CA -2.184 53.734 56.048 -0.217 0.000 1.226 111 H CB 1.824 31.495 29.762 -0.152 0.000 1.648 111 H HN -0.022 nan 8.280 nan 0.000 0.529 112 P HA 0.082 nan 4.420 nan 0.000 0.271 112 P C -0.355 176.652 177.300 -0.489 0.000 1.226 112 P CA 0.160 62.863 63.100 -0.662 0.000 0.765 112 P CB 0.643 31.592 31.700 -1.251 0.000 0.835 113 T N 4.466 118.837 114.554 -0.305 0.000 2.824 113 T HA 0.475 4.825 4.350 0.000 0.000 0.280 113 T C -0.367 174.511 174.700 0.296 0.000 0.995 113 T CA -0.479 61.611 62.100 -0.017 0.000 1.009 113 T CB 0.535 69.359 68.868 -0.073 0.000 0.955 113 T HN 0.231 nan 8.240 nan 0.000 0.452 114 L N 4.757 126.201 121.223 0.369 0.000 2.305 114 L HA 0.626 4.966 4.340 0.000 0.000 0.284 114 L C -1.381 175.578 176.870 0.148 0.000 1.013 114 L CA -0.820 54.246 54.840 0.375 0.000 0.819 114 L CB 0.580 42.830 42.059 0.317 0.000 1.227 114 L HN 0.536 nan 8.230 nan 0.000 0.417 115 L N 3.763 125.044 121.223 0.097 0.000 2.334 115 L HA 0.583 4.923 4.340 0.000 0.000 0.273 115 L C 0.440 177.348 176.870 0.063 0.000 1.013 115 L CA -0.636 54.230 54.840 0.045 0.000 0.816 115 L CB 2.189 44.226 42.059 -0.037 0.000 1.278 115 L HN 0.602 nan 8.230 nan 0.000 0.431 116 T N -1.207 113.393 114.554 0.078 0.000 2.912 116 T HA 0.640 4.991 4.350 0.000 0.000 0.280 116 T C -0.434 174.323 174.700 0.095 0.000 0.989 116 T CA -0.619 61.528 62.100 0.078 0.000 0.995 116 T CB 2.027 70.937 68.868 0.070 0.000 1.077 116 T HN 0.813 nan 8.240 nan 0.000 0.531 117 E N -0.222 120.035 120.200 0.095 0.000 2.460 117 E HA 0.640 4.990 4.350 0.000 0.000 0.277 117 E C -1.489 175.173 176.600 0.103 0.000 1.010 117 E CA -1.667 54.795 56.400 0.104 0.000 0.838 117 E CB 1.383 31.146 29.700 0.106 0.000 1.448 117 E HN 0.874 nan 8.360 nan 0.000 0.462 118 A N 0.985 123.873 122.820 0.113 0.000 2.312 118 A HA 0.603 4.923 4.320 0.000 0.000 0.328 118 A C -2.468 175.190 177.584 0.122 0.000 1.158 118 A CA -1.869 50.258 52.037 0.149 0.000 0.821 118 A CB 0.417 19.525 19.000 0.179 0.000 1.170 118 A HN 0.439 nan 8.150 nan 0.000 0.490 119 P HA 0.133 nan 4.420 nan 0.000 0.257 119 P C 0.050 177.299 177.300 -0.085 0.000 1.162 119 P CA 0.871 63.912 63.100 -0.098 0.000 0.762 119 P CB -0.001 31.479 31.700 -0.367 0.000 0.753 120 L N -0.348 120.857 121.223 -0.030 0.000 4.613 120 L HA -0.249 4.091 4.340 0.000 0.000 0.409 120 L C 0.395 177.298 176.870 0.055 0.000 1.100 120 L CA -0.143 54.698 54.840 0.002 0.000 1.029 120 L CB -2.229 39.807 42.059 -0.039 0.000 2.137 120 L HN 0.432 nan 8.230 nan 0.000 0.713 121 N N 1.833 120.584 118.700 0.085 0.000 2.301 121 N HA 0.132 4.873 4.740 0.000 0.000 0.267 121 N C -2.126 173.460 175.510 0.127 0.000 1.304 121 N CA -0.505 52.615 53.050 0.118 0.000 0.851 121 N CB 0.572 39.140 38.487 0.135 0.000 1.070 121 N HN 0.018 nan 8.380 nan 0.000 0.483 122 P HA -0.053 nan 4.420 nan 0.000 0.262 122 P C 0.224 177.621 177.300 0.162 0.000 1.182 122 P CA 0.102 63.277 63.100 0.126 0.000 0.761 122 P CB 0.626 32.402 31.700 0.126 0.000 0.795 123 K N 3.214 123.703 120.400 0.149 0.000 2.013 123 K HA -0.318 4.003 4.320 0.000 0.000 0.225 123 K C 2.020 178.765 176.600 0.243 0.000 1.056 123 K CA 2.350 58.776 56.287 0.233 0.000 0.971 123 K CB -1.005 31.543 32.500 0.081 0.000 0.731 123 K HN 0.492 nan 8.250 nan 0.000 0.450 124 A N 1.605 124.524 122.820 0.165 0.000 1.909 124 A HA -0.376 3.944 4.320 0.000 0.000 0.221 124 A C 1.981 179.649 177.584 0.141 0.000 1.223 124 A CA 2.562 54.677 52.037 0.130 0.000 0.658 124 A CB -1.185 17.876 19.000 0.102 0.000 0.831 124 A HN 0.411 nan 8.150 nan 0.000 0.462 125 N N -0.948 117.886 118.700 0.224 0.000 2.011 125 N HA -0.241 4.499 4.740 0.000 0.000 0.199 125 N C 1.912 177.629 175.510 0.346 0.000 1.047 125 N CA 2.188 55.470 53.050 0.386 0.000 0.863 125 N CB -0.340 38.367 38.487 0.366 0.000 1.056 125 N HN 0.617 nan 8.380 nan 0.000 0.427 126 R N 0.983 121.633 120.500 0.249 0.000 2.105 126 R HA -0.121 4.220 4.340 0.000 0.000 0.239 126 R C 1.853 178.187 176.300 0.057 0.000 1.135 126 R CA 1.575 57.773 56.100 0.163 0.000 0.967 126 R CB -0.176 30.189 30.300 0.110 0.000 0.861 126 R HN 0.380 nan 8.270 nan 0.000 0.442 127 E N 0.243 120.469 120.200 0.042 0.000 2.058 127 E HA -0.262 4.089 4.350 0.000 0.000 0.194 127 E C 1.896 178.482 176.600 -0.022 0.000 0.997 127 E CA 1.658 58.056 56.400 -0.004 0.000 0.801 127 E CB 0.038 29.779 29.700 0.069 0.000 0.746 127 E HN 0.208 nan 8.360 nan 0.000 0.450 128 K N 0.904 121.242 120.400 -0.103 0.000 1.991 128 K HA -0.200 4.121 4.320 0.000 0.000 0.212 128 K C 2.135 178.643 176.600 -0.152 0.000 1.049 128 K CA 1.778 57.877 56.287 -0.313 0.000 0.932 128 K CB -0.304 31.625 32.500 -0.952 0.000 0.717 128 K HN 0.054 nan 8.250 nan 0.000 0.441 129 M N 0.379 120.018 119.600 0.064 0.000 2.103 129 M HA -0.278 4.202 4.480 0.000 0.000 0.255 129 M C 1.504 177.790 176.300 -0.023 0.000 1.074 129 M CA 2.505 57.964 55.300 0.264 0.000 1.090 129 M CB -0.417 32.391 32.600 0.346 0.000 1.325 129 M HN 0.317 nan 8.290 nan 0.000 0.403 130 T N -0.225 114.297 114.554 -0.054 0.000 2.777 130 T HA -0.222 4.128 4.350 0.000 0.000 0.266 130 T C 1.615 176.232 174.700 -0.140 0.000 1.040 130 T CA 1.686 63.709 62.100 -0.127 0.000 1.141 130 T CB -0.328 68.519 68.868 -0.035 0.000 0.868 130 T HN 0.572 nan 8.240 nan 0.000 0.444 131 Q N 0.526 120.306 119.800 -0.034 0.000 2.020 131 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 131 Q C 2.354 178.373 176.000 0.031 0.000 0.982 131 Q CA 1.436 57.258 55.803 0.031 0.000 0.838 131 Q CB -0.326 28.470 28.738 0.097 0.000 0.899 131 Q HN 0.508 nan 8.270 nan 0.000 0.423 132 I N 0.444 121.044 120.570 0.048 0.000 2.151 132 I HA -0.356 3.814 4.170 0.000 0.000 0.243 132 I C 2.512 178.691 176.117 0.104 0.000 1.080 132 I CA 1.064 62.456 61.300 0.154 0.000 1.339 132 I CB -0.339 37.820 38.000 0.264 0.000 1.039 132 I HN 0.404 nan 8.210 nan 0.000 0.409 133 M N -0.301 119.186 119.600 -0.189 0.000 2.108 133 M HA -0.207 4.273 4.480 0.000 0.000 0.261 133 M C 2.303 178.447 176.300 -0.261 0.000 1.066 133 M CA 2.092 57.178 55.300 -0.357 0.000 1.107 133 M CB -0.997 31.218 32.600 -0.641 0.000 1.356 133 M HN 0.131 nan 8.290 nan 0.000 0.406 134 F N 0.827 120.675 119.950 -0.170 0.000 2.044 134 F HA -0.086 4.441 4.527 0.000 0.000 0.287 134 F C 2.555 178.364 175.800 0.014 0.000 1.155 134 F CA 0.981 58.886 58.000 -0.159 0.000 1.152 134 F CB -1.231 37.463 39.000 -0.509 0.000 1.013 134 F HN 0.112 nan 8.300 nan 0.000 0.478 135 E N -0.270 120.098 120.200 0.282 0.000 2.132 135 E HA -0.326 4.024 4.350 0.000 0.000 0.218 135 E C 2.146 178.859 176.600 0.187 0.000 1.058 135 E CA 2.479 59.020 56.400 0.235 0.000 0.882 135 E CB -1.413 28.416 29.700 0.215 0.000 0.774 135 E HN 0.399 nan 8.360 nan 0.000 0.467 136 T N -2.022 112.671 114.554 0.231 0.000 3.060 136 T HA 0.081 4.431 4.350 0.000 0.000 0.249 136 T C 0.897 175.663 174.700 0.110 0.000 1.079 136 T CA 0.016 62.230 62.100 0.190 0.000 1.013 136 T CB 0.003 69.020 68.868 0.248 0.000 0.975 136 T HN 0.008 nan 8.240 nan 0.000 0.518 137 F N 0.751 120.751 119.950 0.084 0.000 2.831 137 F HA 0.427 4.955 4.527 0.000 0.000 0.334 137 F C 0.613 176.416 175.800 0.005 0.000 1.071 137 F CA -0.769 57.284 58.000 0.087 0.000 1.172 137 F CB 0.037 39.103 39.000 0.110 0.000 1.054 137 F HN 0.054 nan 8.300 nan 0.000 0.572 138 N N 0.158 118.956 118.700 0.163 0.000 2.754 138 N HA -0.147 4.593 4.740 0.000 0.000 0.248 138 N C -0.504 175.022 175.510 0.026 0.000 1.093 138 N CA 0.722 53.836 53.050 0.106 0.000 0.699 138 N CB -1.882 36.647 38.487 0.070 0.000 1.016 138 N HN 0.093 nan 8.380 nan 0.000 0.552 139 V N -1.702 118.165 119.914 -0.078 0.000 2.673 139 V HA 0.143 4.263 4.120 0.000 0.000 0.303 139 V C -0.409 175.641 176.094 -0.073 0.000 1.046 139 V CA -0.733 61.446 62.300 -0.201 0.000 1.126 139 V CB 0.669 32.244 31.823 -0.413 0.000 0.934 139 V HN 0.063 nan 8.190 nan 0.000 0.487 140 P HA 0.061 nan 4.420 nan 0.000 0.218 140 P C 0.416 177.735 177.300 0.031 0.000 1.149 140 P CA 2.013 65.091 63.100 -0.036 0.000 0.817 140 P CB 0.376 31.997 31.700 -0.131 0.000 0.785 141 A N -1.141 121.631 122.820 -0.079 0.000 2.583 141 A HA 0.697 5.017 4.320 0.000 0.000 0.292 141 A C -0.832 176.674 177.584 -0.131 0.000 1.045 141 A CA -0.625 51.409 52.037 -0.006 0.000 0.672 141 A CB 0.754 19.704 19.000 -0.083 0.000 1.283 141 A HN 0.137 nan 8.150 nan 0.000 0.419 142 M N -0.283 119.395 119.600 0.131 0.000 3.213 142 M HA 0.943 5.423 4.480 0.000 0.000 0.278 142 M C -1.187 175.448 176.300 0.560 0.000 1.332 142 M CA -0.656 54.800 55.300 0.261 0.000 0.810 142 M CB 1.668 34.185 32.600 -0.137 0.000 1.676 142 M HN 1.308 nan 8.290 nan 0.000 0.463 143 Y N -0.620 119.844 120.300 0.273 0.000 2.604 143 Y HA 0.716 5.266 4.550 0.001 0.000 0.331 143 Y C -2.301 173.596 175.900 -0.006 0.000 1.158 143 Y CA -0.856 57.280 58.100 0.060 0.000 1.056 143 Y CB 1.942 40.334 38.460 -0.112 0.000 1.330 143 Y HN 0.691 nan 8.280 nan 0.000 0.457 144 V N 4.011 123.577 119.914 -0.580 0.000 2.483 144 V HA 0.904 5.025 4.120 0.000 0.000 0.297 144 V C -0.443 175.422 176.094 -0.382 0.000 1.027 144 V CA -0.264 61.851 62.300 -0.309 0.000 0.855 144 V CB 1.067 32.751 31.823 -0.230 0.000 0.995 144 V HN 0.907 nan 8.190 nan 0.000 0.424 145 A N 5.118 127.925 122.820 -0.022 0.000 2.354 145 A HA 0.902 5.222 4.320 0.000 0.000 0.321 145 A C -0.591 177.141 177.584 0.248 0.000 1.125 145 A CA -0.781 51.346 52.037 0.149 0.000 0.799 145 A CB 1.063 20.181 19.000 0.196 0.000 1.293 145 A HN 0.770 nan 8.150 nan 0.000 0.452 146 I N 2.026 122.844 120.570 0.413 0.000 2.352 146 I HA 0.043 4.213 4.170 0.000 0.000 0.290 146 I C 1.373 177.529 176.117 0.066 0.000 1.036 146 I CA -0.081 61.318 61.300 0.164 0.000 1.336 146 I CB 1.160 39.188 38.000 0.046 0.000 1.407 146 I HN 0.899 nan 8.210 nan 0.000 0.497 147 Q N 4.783 124.617 119.800 0.057 0.000 2.028 147 Q HA -0.324 4.017 4.340 0.000 0.000 0.213 147 Q C 2.298 178.287 176.000 -0.018 0.000 1.017 147 Q CA 2.503 58.324 55.803 0.030 0.000 0.875 147 Q CB -0.276 28.492 28.738 0.050 0.000 0.962 147 Q HN 0.921 nan 8.270 nan 0.000 0.413 148 A N 0.426 123.234 122.820 -0.021 0.000 1.884 148 A HA -0.229 4.092 4.320 0.000 0.000 0.219 148 A C 2.397 179.887 177.584 -0.157 0.000 1.197 148 A CA 2.056 54.054 52.037 -0.065 0.000 0.637 148 A CB -1.139 17.828 19.000 -0.056 0.000 0.827 148 A HN 0.263 nan 8.150 nan 0.000 0.450 149 V N 0.141 119.914 119.914 -0.234 0.000 2.324 149 V HA -0.299 3.821 4.120 0.000 0.000 0.250 149 V C 2.574 178.310 176.094 -0.597 0.000 1.060 149 V CA 2.067 64.091 62.300 -0.459 0.000 1.042 149 V CB -0.736 30.731 31.823 -0.594 0.000 0.650 149 V HN 0.568 nan 8.190 nan 0.000 0.450 150 L N -0.261 120.757 121.223 -0.342 0.000 2.017 150 L HA -0.156 4.185 4.340 0.000 0.000 0.208 150 L C 2.609 179.382 176.870 -0.162 0.000 1.073 150 L CA 1.876 56.559 54.840 -0.261 0.000 0.745 150 L CB -0.736 41.257 42.059 -0.110 0.000 0.894 150 L HN 0.358 nan 8.230 nan 0.000 0.432 151 S N 0.172 115.809 115.700 -0.105 0.000 2.419 151 S HA -0.189 4.281 4.470 0.000 0.000 0.235 151 S C 1.789 176.365 174.600 -0.039 0.000 1.019 151 S CA 1.132 59.306 58.200 -0.042 0.000 0.982 151 S CB -0.318 62.866 63.200 -0.028 0.000 0.789 151 S HN 0.225 nan 8.310 nan 0.000 0.490 152 L N 1.015 122.179 121.223 -0.099 0.000 2.044 152 L HA 0.058 4.398 4.340 0.000 0.000 0.205 152 L C 1.790 178.711 176.870 0.085 0.000 1.075 152 L CA 1.626 56.441 54.840 -0.041 0.000 0.747 152 L CB -0.981 41.018 42.059 -0.100 0.000 0.903 152 L HN 0.398 nan 8.230 nan 0.000 0.435 153 Y N -1.167 119.111 120.300 -0.036 0.000 2.574 153 Y HA -0.108 4.443 4.550 0.001 0.000 0.294 153 Y C 2.285 178.164 175.900 -0.035 0.000 1.142 153 Y CA 0.041 58.115 58.100 -0.043 0.000 1.314 153 Y CB -0.275 38.146 38.460 -0.066 0.000 0.991 153 Y HN 0.358 nan 8.280 nan 0.000 0.555 154 A N -0.230 122.658 122.820 0.114 0.000 2.030 154 A HA -0.102 4.218 4.320 0.000 0.000 0.215 154 A C 2.219 179.839 177.584 0.061 0.000 1.164 154 A CA 1.113 53.193 52.037 0.071 0.000 0.697 154 A CB -0.527 18.504 19.000 0.052 0.000 0.827 154 A HN 0.387 nan 8.150 nan 0.000 0.457 155 S N -1.594 114.141 115.700 0.058 0.000 2.501 155 S HA 0.377 4.848 4.470 0.000 0.000 0.220 155 S C 1.213 175.844 174.600 0.051 0.000 0.997 155 S CA 0.946 59.174 58.200 0.047 0.000 0.919 155 S CB -0.238 62.985 63.200 0.038 0.000 0.778 155 S HN 1.904 nan 8.310 nan 0.000 0.523 156 G N 1.019 109.860 108.800 0.068 0.000 2.467 156 G HA2 -0.118 3.842 3.960 0.000 0.000 0.242 156 G HA3 -0.118 3.842 3.960 0.000 0.000 0.242 156 G C -0.274 174.662 174.900 0.060 0.000 1.127 156 G CA -0.432 44.702 45.100 0.056 0.000 0.924 156 G HN 0.651 nan 8.290 nan 0.000 0.499 157 R N -1.481 119.079 120.500 0.099 0.000 2.710 157 R HA 0.718 5.059 4.340 0.000 0.000 0.270 157 R C 0.986 177.383 176.300 0.161 0.000 1.021 157 R CA -0.326 55.831 56.100 0.095 0.000 0.889 157 R CB 1.070 31.417 30.300 0.078 0.000 1.243 157 R HN 0.315 nan 8.270 nan 0.000 0.464 158 T N -3.571 111.055 114.554 0.121 0.000 2.959 158 T HA 0.153 4.503 4.350 0.000 0.000 0.254 158 T C 0.405 175.184 174.700 0.131 0.000 1.003 158 T CA 0.105 62.301 62.100 0.159 0.000 0.950 158 T CB 0.535 69.437 68.868 0.056 0.000 1.090 158 T HN 0.434 nan 8.240 nan 0.000 0.503 159 T N 1.220 115.843 114.554 0.115 0.000 2.848 159 T HA 0.747 5.097 4.350 0.000 0.000 0.285 159 T C -0.009 174.747 174.700 0.092 0.000 0.995 159 T CA -0.294 61.888 62.100 0.137 0.000 0.970 159 T CB 1.729 70.720 68.868 0.204 0.000 0.976 159 T HN 0.660 nan 8.240 nan 0.000 0.441 160 G N 1.630 110.469 108.800 0.065 0.000 2.323 160 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 160 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 160 G C -2.348 172.544 174.900 -0.014 0.000 1.278 160 G CA -0.626 44.489 45.100 0.026 0.000 0.860 160 G HN 0.591 nan 8.290 nan 0.000 0.504 161 I N 1.226 121.780 120.570 -0.027 0.000 2.439 161 I HA 0.539 4.709 4.170 0.000 0.000 0.285 161 I C -0.072 176.022 176.117 -0.038 0.000 1.021 161 I CA -0.724 60.544 61.300 -0.052 0.000 1.091 161 I CB 1.117 39.070 38.000 -0.078 0.000 1.242 161 I HN 0.304 nan 8.210 nan 0.000 0.439 162 V N 7.263 127.149 119.914 -0.047 0.000 2.713 162 V HA 0.469 4.589 4.120 0.000 0.000 0.307 162 V C -0.426 175.651 176.094 -0.029 0.000 1.052 162 V CA -0.798 61.480 62.300 -0.037 0.000 0.967 162 V CB 2.448 34.242 31.823 -0.048 0.000 1.019 162 V HN 0.489 nan 8.190 nan 0.000 0.459 163 L N 3.220 124.431 121.223 -0.021 0.000 2.377 163 L HA 0.608 4.948 4.340 0.000 0.000 0.270 163 L C -0.971 175.886 176.870 -0.021 0.000 0.991 163 L CA -0.068 54.760 54.840 -0.020 0.000 0.851 163 L CB 1.318 43.362 42.059 -0.025 0.000 1.218 163 L HN 0.686 nan 8.230 nan 0.000 0.420 164 D N 2.396 122.790 120.400 -0.010 0.000 2.454 164 D HA 0.397 5.037 4.640 0.000 0.000 0.225 164 D C -0.914 175.348 176.300 -0.064 0.000 1.081 164 D CA 0.260 54.245 54.000 -0.026 0.000 0.864 164 D CB 1.037 41.836 40.800 -0.001 0.000 1.040 164 D HN 0.434 nan 8.370 nan 0.000 0.517 165 S N 2.540 118.198 115.700 -0.070 0.000 2.601 165 S HA 0.664 5.135 4.470 0.000 0.000 0.312 165 S C 0.353 174.901 174.600 -0.087 0.000 1.107 165 S CA -0.563 57.585 58.200 -0.087 0.000 1.129 165 S CB 0.495 63.645 63.200 -0.083 0.000 0.982 165 S HN 0.529 nan 8.310 nan 0.000 0.469 166 G N 2.897 111.643 108.800 -0.090 0.000 3.310 166 G HA2 0.243 4.203 3.960 0.000 0.000 0.176 166 G HA3 0.243 4.203 3.960 0.000 0.000 0.176 166 G C 0.273 175.127 174.900 -0.077 0.000 1.307 166 G CA -0.044 45.008 45.100 -0.080 0.000 0.935 166 G HN 0.579 nan 8.290 nan 0.000 0.628 167 D N -1.251 119.104 120.400 -0.076 0.000 2.290 167 D HA 0.131 4.772 4.640 0.000 0.000 0.224 167 D C 2.339 178.582 176.300 -0.096 0.000 0.967 167 D CA 1.465 55.416 54.000 -0.082 0.000 0.893 167 D CB -0.227 40.524 40.800 -0.082 0.000 1.037 167 D HN 0.347 nan 8.370 nan 0.000 0.477 168 G N 0.403 109.143 108.800 -0.098 0.000 2.605 168 G HA2 0.129 4.089 3.960 0.000 0.000 0.215 168 G HA3 0.129 4.089 3.960 0.000 0.000 0.215 168 G C 0.650 175.554 174.900 0.007 0.000 1.279 168 G CA 1.267 46.328 45.100 -0.065 0.000 0.831 168 G HN 0.338 nan 8.290 nan 0.000 0.560 169 V N -3.232 116.629 119.914 -0.087 0.000 3.158 169 V HA 0.858 4.978 4.120 0.000 0.000 0.315 169 V C -0.765 175.180 176.094 -0.248 0.000 1.148 169 V CA -0.641 61.546 62.300 -0.189 0.000 1.042 169 V CB 1.784 33.403 31.823 -0.340 0.000 1.101 169 V HN 0.141 nan 8.190 nan 0.000 0.448 170 T N 1.304 115.700 114.554 -0.264 0.000 2.881 170 T HA 0.610 4.961 4.350 0.000 0.000 0.291 170 T C -0.913 173.707 174.700 -0.133 0.000 0.990 170 T CA -0.115 61.874 62.100 -0.184 0.000 0.976 170 T CB 0.402 69.195 68.868 -0.124 0.000 0.970 170 T HN 0.934 nan 8.240 nan 0.000 0.438 171 H N 1.831 120.861 119.070 -0.065 0.000 2.771 171 H HA 0.559 5.115 4.556 0.000 0.000 0.367 171 H C -0.538 174.747 175.328 -0.072 0.000 1.172 171 H CA -1.202 54.806 56.048 -0.067 0.000 1.186 171 H CB 1.564 31.291 29.762 -0.057 0.000 1.790 171 H HN 0.441 nan 8.280 nan 0.000 0.556 172 N N 0.773 119.508 118.700 0.057 0.000 2.504 172 N HA 0.303 5.043 4.740 0.000 0.000 0.280 172 N C -1.681 173.787 175.510 -0.070 0.000 1.052 172 N CA -0.378 52.658 53.050 -0.023 0.000 0.887 172 N CB 2.191 40.648 38.487 -0.050 0.000 1.323 172 N HN 0.105 nan 8.380 nan 0.000 0.509 173 V N 3.321 123.191 119.914 -0.072 0.000 2.409 173 V HA 0.565 4.686 4.120 0.000 0.000 0.291 173 V C -2.310 173.721 176.094 -0.104 0.000 1.020 173 V CA -1.802 60.433 62.300 -0.109 0.000 0.848 173 V CB 1.894 33.650 31.823 -0.111 0.000 0.990 173 V HN 0.507 nan 8.190 nan 0.000 0.430 174 P HA 0.568 nan 4.420 nan 0.000 0.297 174 P C -0.951 176.309 177.300 -0.068 0.000 1.319 174 P CA -0.271 62.768 63.100 -0.103 0.000 0.810 174 P CB 0.868 32.481 31.700 -0.144 0.000 0.947 175 I N 3.421 123.978 120.570 -0.023 0.000 2.447 175 I HA 0.339 4.509 4.170 0.000 0.000 0.287 175 I C -0.686 175.519 176.117 0.147 0.000 1.023 175 I CA -0.987 60.327 61.300 0.024 0.000 1.083 175 I CB 1.799 39.776 38.000 -0.039 0.000 1.245 175 I HN 0.355 nan 8.210 nan 0.000 0.434 176 Y N 5.953 126.274 120.300 0.036 0.000 2.341 176 Y HA 0.215 4.766 4.550 0.000 0.000 0.340 176 Y C 0.407 176.391 175.900 0.140 0.000 0.997 176 Y CA -0.576 57.563 58.100 0.065 0.000 1.149 176 Y CB 0.764 39.257 38.460 0.054 0.000 1.171 176 Y HN 0.645 nan 8.280 nan 0.000 0.494 177 E N 4.728 124.914 120.200 -0.022 0.000 2.106 177 E HA -0.310 4.040 4.350 0.000 0.000 0.175 177 E C 1.102 177.750 176.600 0.081 0.000 1.448 177 E CA 0.755 57.102 56.400 -0.088 0.000 0.672 177 E CB -1.305 28.181 29.700 -0.357 0.000 1.057 177 E HN 1.150 nan 8.360 nan 0.000 0.321 178 G N -0.353 108.498 108.800 0.084 0.000 2.347 178 G HA2 -0.374 3.586 3.960 0.000 0.000 0.247 178 G HA3 -0.374 3.586 3.960 0.000 0.000 0.247 178 G C -0.150 174.579 174.900 -0.285 0.000 1.037 178 G CA 0.468 45.555 45.100 -0.021 0.000 0.622 178 G HN 0.363 nan 8.290 nan 0.000 0.521 179 Y N 1.720 121.970 120.300 -0.084 0.000 2.335 179 Y HA 0.697 5.248 4.550 0.000 0.000 0.339 179 Y C 0.713 176.566 175.900 -0.078 0.000 0.987 179 Y CA -0.707 57.334 58.100 -0.100 0.000 1.140 179 Y CB 1.487 39.926 38.460 -0.035 0.000 1.173 179 Y HN 0.498 nan 8.280 nan 0.000 0.486 180 A N 4.615 127.408 122.820 -0.044 0.000 2.366 180 A HA 0.527 4.847 4.320 0.000 0.000 0.272 180 A C -0.420 177.158 177.584 -0.009 0.000 1.135 180 A CA -0.683 51.316 52.037 -0.062 0.000 0.804 180 A CB -0.074 18.838 19.000 -0.146 0.000 1.064 180 A HN 0.862 nan 8.150 nan 0.000 0.499 181 L N 4.619 125.815 121.223 -0.046 0.000 2.356 181 L HA 0.202 4.542 4.340 0.000 0.000 0.282 181 L C -1.658 175.090 176.870 -0.203 0.000 1.132 181 L CA -1.421 53.362 54.840 -0.094 0.000 0.923 181 L CB 0.594 42.517 42.059 -0.226 0.000 1.278 181 L HN 0.538 nan 8.230 nan 0.000 0.436 182 P HA -0.244 nan 4.420 nan 0.000 0.217 182 P C 1.405 178.674 177.300 -0.051 0.000 1.151 182 P CA 1.448 64.525 63.100 -0.040 0.000 0.849 182 P CB -0.118 31.603 31.700 0.035 0.000 0.787 183 H N -1.333 117.715 119.070 -0.038 0.000 2.543 183 H HA 0.181 4.737 4.556 0.000 0.000 0.286 183 H C 1.020 176.314 175.328 -0.057 0.000 1.037 183 H CA 1.404 57.426 56.048 -0.043 0.000 1.250 183 H CB -0.505 29.235 29.762 -0.037 0.000 1.373 183 H HN 0.108 nan 8.280 nan 0.000 0.580 184 A N 1.138 123.698 122.820 -0.433 0.000 2.571 184 A HA 0.329 4.649 4.320 0.000 0.000 0.274 184 A C 0.601 178.049 177.584 -0.226 0.000 1.196 184 A CA -0.545 51.299 52.037 -0.321 0.000 0.957 184 A CB 0.101 18.845 19.000 -0.428 0.000 1.150 184 A HN 0.191 nan 8.150 nan 0.000 0.539 185 I N 1.852 122.303 120.570 -0.199 0.000 2.441 185 I HA 0.212 4.382 4.170 0.000 0.000 0.287 185 I C -0.150 175.877 176.117 -0.150 0.000 1.049 185 I CA 0.101 61.290 61.300 -0.185 0.000 1.381 185 I CB 0.900 38.767 38.000 -0.223 0.000 1.409 185 I HN 0.172 nan 8.210 nan 0.000 0.523 186 M N 6.595 126.124 119.600 -0.119 0.000 2.300 186 M HA 0.387 4.867 4.480 0.000 0.000 0.348 186 M C -0.239 176.059 176.300 -0.004 0.000 1.151 186 M CA -0.370 54.889 55.300 -0.069 0.000 1.046 186 M CB 1.460 34.024 32.600 -0.061 0.000 1.647 186 M HN 0.543 nan 8.290 nan 0.000 0.451 187 R N 3.325 123.842 120.500 0.029 0.000 2.275 187 R HA 0.483 4.824 4.340 0.000 0.000 0.326 187 R C -1.705 174.614 176.300 0.031 0.000 0.973 187 R CA -0.672 55.521 56.100 0.155 0.000 0.854 187 R CB 0.804 31.192 30.300 0.146 0.000 1.156 187 R HN 0.574 nan 8.270 nan 0.000 0.487 188 L N 4.983 126.206 121.223 -0.001 0.000 2.259 188 L HA 0.265 4.605 4.340 0.000 0.000 0.288 188 L C 0.043 176.842 176.870 -0.119 0.000 1.051 188 L CA 0.111 54.909 54.840 -0.069 0.000 0.824 188 L CB 1.254 43.265 42.059 -0.079 0.000 1.206 188 L HN 0.684 nan 8.230 nan 0.000 0.429 189 D N 4.130 124.441 120.400 -0.149 0.000 2.396 189 D HA 0.021 4.662 4.640 0.000 0.000 0.255 189 D C -0.157 176.050 176.300 -0.154 0.000 1.224 189 D CA 0.360 54.222 54.000 -0.230 0.000 0.894 189 D CB -0.034 40.575 40.800 -0.318 0.000 0.939 189 D HN 0.391 nan 8.370 nan 0.000 0.506 190 L N -1.503 119.651 121.223 -0.116 0.000 2.362 190 L HA 0.829 5.170 4.340 0.000 0.000 0.271 190 L C -0.904 175.916 176.870 -0.084 0.000 1.002 190 L CA -0.836 53.952 54.840 -0.087 0.000 0.818 190 L CB 2.231 44.230 42.059 -0.101 0.000 1.298 190 L HN -0.161 nan 8.230 nan 0.000 0.420 191 A N 1.697 124.482 122.820 -0.058 0.000 2.456 191 A HA 0.597 4.917 4.320 0.000 0.000 0.294 191 A C 0.782 178.350 177.584 -0.026 0.000 1.057 191 A CA -0.243 51.763 52.037 -0.053 0.000 0.623 191 A CB -0.226 18.730 19.000 -0.072 0.000 1.338 191 A HN 1.713 nan 8.150 nan 0.000 0.464 192 G N 0.366 109.155 108.800 -0.019 0.000 2.927 192 G HA2 -0.437 3.523 3.960 0.000 0.000 0.277 192 G HA3 -0.437 3.523 3.960 0.000 0.000 0.277 192 G C 1.576 176.477 174.900 0.000 0.000 1.078 192 G CA 2.359 47.457 45.100 -0.003 0.000 0.761 192 G HN 1.094 nan 8.290 nan 0.000 0.670 193 R N 0.218 120.697 120.500 -0.035 0.000 2.082 193 R HA -0.119 4.222 4.340 0.000 0.000 0.234 193 R C 2.380 178.672 176.300 -0.014 0.000 1.136 193 R CA 2.038 58.111 56.100 -0.045 0.000 0.935 193 R CB -0.584 29.649 30.300 -0.110 0.000 0.842 193 R HN 0.434 nan 8.270 nan 0.000 0.430 194 D N 0.514 120.907 120.400 -0.012 0.000 2.149 194 D HA -0.209 4.431 4.640 0.000 0.000 0.194 194 D C 1.965 178.293 176.300 0.046 0.000 1.001 194 D CA 1.327 55.334 54.000 0.011 0.000 0.849 194 D CB -0.134 40.662 40.800 -0.006 0.000 0.939 194 D HN 0.214 nan 8.370 nan 0.000 0.449 195 L N 0.778 122.030 121.223 0.048 0.000 2.131 195 L HA -0.139 4.201 4.340 0.000 0.000 0.210 195 L C 2.571 179.514 176.870 0.122 0.000 1.092 195 L CA 1.319 56.216 54.840 0.095 0.000 0.759 195 L CB -0.626 41.506 42.059 0.120 0.000 0.903 195 L HN -0.014 nan 8.230 nan 0.000 0.435 196 T N -1.324 113.272 114.554 0.070 0.000 2.770 196 T HA -0.141 4.210 4.350 0.000 0.000 0.263 196 T C 1.467 176.187 174.700 0.033 0.000 1.039 196 T CA 1.299 63.417 62.100 0.031 0.000 1.142 196 T CB -0.230 68.634 68.868 -0.006 0.000 0.868 196 T HN 0.356 nan 8.240 nan 0.000 0.435 197 D N 0.188 120.618 120.400 0.050 0.000 2.190 197 D HA -0.124 4.516 4.640 0.000 0.000 0.200 197 D C 1.722 178.084 176.300 0.104 0.000 0.992 197 D CA 1.123 55.158 54.000 0.059 0.000 0.854 197 D CB -0.173 40.664 40.800 0.061 0.000 0.936 197 D HN 0.405 nan 8.370 nan 0.000 0.462 198 Y N 1.301 121.609 120.300 0.013 0.000 2.184 198 Y HA -0.107 4.444 4.550 0.000 0.000 0.290 198 Y C 2.181 178.097 175.900 0.027 0.000 1.129 198 Y CA 0.595 58.714 58.100 0.032 0.000 1.144 198 Y CB -0.455 38.031 38.460 0.044 0.000 0.995 198 Y HN -0.137 nan 8.280 nan 0.000 0.513 199 L N 0.069 121.314 121.223 0.036 0.000 2.127 199 L HA -0.247 4.094 4.340 0.000 0.000 0.211 199 L C 2.080 178.887 176.870 -0.105 0.000 1.089 199 L CA 1.734 56.533 54.840 -0.069 0.000 0.757 199 L CB -0.637 41.401 42.059 -0.034 0.000 0.899 199 L HN 0.330 nan 8.230 nan 0.000 0.434 200 M N -0.794 118.762 119.600 -0.073 0.000 2.101 200 M HA -0.244 4.237 4.480 0.000 0.000 0.259 200 M C 2.261 178.548 176.300 -0.022 0.000 1.083 200 M CA 1.975 57.250 55.300 -0.041 0.000 1.114 200 M CB -0.613 31.977 32.600 -0.017 0.000 1.281 200 M HN 0.070 nan 8.290 nan 0.000 0.422 201 K N 1.230 121.605 120.400 -0.042 0.000 2.374 201 K HA -0.182 4.139 4.320 0.000 0.000 0.202 201 K C 1.352 177.880 176.600 -0.121 0.000 1.044 201 K CA 1.202 57.456 56.287 -0.054 0.000 0.933 201 K CB -0.511 31.970 32.500 -0.033 0.000 0.745 201 K HN 0.610 nan 8.250 nan 0.000 0.474 202 I N -2.656 117.788 120.570 -0.210 0.000 3.928 202 I HA 0.073 4.244 4.170 0.000 0.000 0.335 202 I C 0.416 176.502 176.117 -0.050 0.000 1.325 202 I CA -0.097 61.082 61.300 -0.202 0.000 1.107 202 I CB 0.434 38.210 38.000 -0.374 0.000 1.014 202 I HN -0.065 nan 8.210 nan 0.000 0.400 203 L N 0.793 122.034 121.223 0.031 0.000 2.817 203 L HA 0.187 4.527 4.340 0.000 0.000 0.248 203 L C 2.274 179.282 176.870 0.229 0.000 1.133 203 L CA 1.255 56.204 54.840 0.181 0.000 0.935 203 L CB 0.315 42.499 42.059 0.209 0.000 1.266 203 L HN 0.421 nan 8.230 nan 0.000 0.535 204 T N -4.445 110.183 114.554 0.124 0.000 2.976 204 T HA -0.033 4.317 4.350 0.000 0.000 0.257 204 T C 1.568 176.293 174.700 0.043 0.000 1.051 204 T CA 0.805 62.964 62.100 0.099 0.000 1.141 204 T CB -0.020 68.890 68.868 0.069 0.000 0.881 204 T HN 0.239 nan 8.240 nan 0.000 0.461 205 E N 0.944 121.156 120.200 0.020 0.000 2.107 205 E HA 0.041 4.391 4.350 0.000 0.000 0.191 205 E C 2.044 178.632 176.600 -0.020 0.000 0.982 205 E CA 0.440 56.835 56.400 -0.007 0.000 0.809 205 E CB -0.017 29.672 29.700 -0.019 0.000 0.756 205 E HN 0.392 nan 8.360 nan 0.000 0.459 206 R N 0.464 120.964 120.500 -0.001 0.000 2.547 206 R HA 0.084 4.425 4.340 0.000 0.000 0.258 206 R C -0.356 175.858 176.300 -0.143 0.000 1.115 206 R CA 0.493 56.574 56.100 -0.032 0.000 1.152 206 R CB -0.301 30.016 30.300 0.029 0.000 1.221 206 R HN 0.125 nan 8.270 nan 0.000 0.539 207 G N 1.107 109.828 108.800 -0.133 0.000 2.686 207 G HA2 -0.277 3.683 3.960 0.000 0.000 0.211 207 G HA3 -0.277 3.683 3.960 0.000 0.000 0.211 207 G C -1.287 173.346 174.900 -0.444 0.000 0.829 207 G CA 0.010 44.965 45.100 -0.242 0.000 0.993 207 G HN 0.317 nan 8.290 nan 0.000 0.330 208 Y N 0.019 120.292 120.300 -0.044 0.000 2.717 208 Y HA 0.477 5.027 4.550 0.001 0.000 0.345 208 Y C 1.007 176.839 175.900 -0.114 0.000 1.187 208 Y CA -0.426 57.615 58.100 -0.098 0.000 1.128 208 Y CB 0.375 38.795 38.460 -0.066 0.000 1.360 208 Y HN 0.923 nan 8.280 nan 0.000 0.467 209 S N 0.346 116.021 115.700 -0.042 0.000 2.211 209 S HA 0.355 4.825 4.470 0.000 0.000 0.158 209 S C -0.122 174.497 174.600 0.032 0.000 1.361 209 S CA 0.338 58.487 58.200 -0.085 0.000 2.285 209 S CB -0.343 62.749 63.200 -0.180 0.000 0.432 209 S HN 0.593 nan 8.310 nan 0.000 0.351 210 F N -0.357 119.621 119.950 0.047 0.000 2.057 210 F HA -0.109 4.418 4.527 0.001 0.000 0.415 210 F C 0.571 176.386 175.800 0.025 0.000 1.176 210 F CA 0.319 58.335 58.000 0.027 0.000 1.347 210 F CB -0.480 38.528 39.000 0.014 0.000 2.135 210 F HN 0.416 nan 8.300 nan 0.000 0.730 211 V N 0.515 120.568 119.914 0.230 0.000 4.273 211 V HA -0.010 4.110 4.120 0.000 0.000 0.353 211 V C 0.356 176.504 176.094 0.089 0.000 1.880 211 V CA 0.969 63.345 62.300 0.127 0.000 1.609 211 V CB 0.258 32.139 31.823 0.098 0.000 1.034 211 V HN 1.039 nan 8.190 nan 0.000 0.333 212 T N -1.322 113.290 114.554 0.096 0.000 2.927 212 T HA 0.362 4.713 4.350 0.000 0.000 0.281 212 T C 1.578 176.311 174.700 0.056 0.000 0.998 212 T CA 0.619 62.760 62.100 0.067 0.000 1.019 212 T CB 1.346 70.251 68.868 0.061 0.000 1.061 212 T HN 0.654 nan 8.240 nan 0.000 0.518 213 T N -0.185 114.395 114.554 0.043 0.000 2.699 213 T HA -0.193 4.157 4.350 0.000 0.000 0.268 213 T C 2.280 176.999 174.700 0.032 0.000 1.036 213 T CA 1.427 63.549 62.100 0.038 0.000 1.147 213 T CB -1.141 67.746 68.868 0.033 0.000 0.862 213 T HN 0.895 nan 8.240 nan 0.000 0.446 214 A N 2.066 124.907 122.820 0.035 0.000 1.877 214 A HA -0.107 4.213 4.320 0.000 0.000 0.216 214 A C 2.318 179.930 177.584 0.047 0.000 1.186 214 A CA 1.753 53.811 52.037 0.035 0.000 0.620 214 A CB -0.707 18.316 19.000 0.037 0.000 0.822 214 A HN 0.743 nan 8.150 nan 0.000 0.443 215 E N -0.780 119.465 120.200 0.076 0.000 2.072 215 E HA -0.171 4.179 4.350 0.000 0.000 0.191 215 E C 2.227 178.798 176.600 -0.048 0.000 0.985 215 E CA 0.786 57.250 56.400 0.107 0.000 0.801 215 E CB -0.258 29.605 29.700 0.272 0.000 0.750 215 E HN 0.555 nan 8.360 nan 0.000 0.452 216 R N 1.269 121.748 120.500 -0.035 0.000 2.140 216 R HA -0.274 4.066 4.340 0.000 0.000 0.250 216 R C 1.959 178.204 176.300 -0.092 0.000 1.150 216 R CA 1.797 57.852 56.100 -0.075 0.000 0.966 216 R CB -0.091 30.203 30.300 -0.010 0.000 0.869 216 R HN 0.027 nan 8.270 nan 0.000 0.445 217 E N 0.130 120.304 120.200 -0.043 0.000 2.333 217 E HA -0.096 4.254 4.350 0.000 0.000 0.198 217 E C 1.606 178.179 176.600 -0.045 0.000 1.007 217 E CA 0.958 57.342 56.400 -0.026 0.000 0.845 217 E CB 0.021 29.723 29.700 0.004 0.000 0.766 217 E HN 0.514 nan 8.360 nan 0.000 0.507 218 I N -1.233 119.283 120.570 -0.090 0.000 2.867 218 I HA -0.107 4.063 4.170 0.000 0.000 0.265 218 I C 1.809 177.805 176.117 -0.201 0.000 1.162 218 I CA 0.163 61.422 61.300 -0.070 0.000 1.471 218 I CB 0.047 38.050 38.000 0.006 0.000 1.123 218 I HN -0.036 nan 8.210 nan 0.000 0.440 219 V N 1.271 120.965 119.914 -0.366 0.000 2.295 219 V HA -0.278 3.842 4.120 0.000 0.000 0.246 219 V C 2.614 178.580 176.094 -0.214 0.000 1.049 219 V CA 1.900 63.967 62.300 -0.388 0.000 1.024 219 V CB -0.930 30.666 31.823 -0.377 0.000 0.648 219 V HN 0.436 nan 8.190 nan 0.000 0.447 220 R N 0.023 120.440 120.500 -0.139 0.000 2.185 220 R HA -0.272 4.068 4.340 0.000 0.000 0.247 220 R C 1.998 178.256 176.300 -0.070 0.000 1.159 220 R CA 2.142 58.198 56.100 -0.073 0.000 0.988 220 R CB -0.345 29.930 30.300 -0.041 0.000 0.871 220 R HN 0.612 nan 8.270 nan 0.000 0.458 221 D N -0.075 120.271 120.400 -0.091 0.000 2.162 221 D HA -0.037 4.603 4.640 0.000 0.000 0.205 221 D C 1.942 178.122 176.300 -0.201 0.000 0.964 221 D CA 0.959 54.913 54.000 -0.075 0.000 0.847 221 D CB 0.037 40.853 40.800 0.027 0.000 0.988 221 D HN 0.285 nan 8.370 nan 0.000 0.480 222 I N 0.667 121.008 120.570 -0.381 0.000 2.142 222 I HA -0.227 3.943 4.170 0.000 0.000 0.240 222 I C 2.560 178.530 176.117 -0.245 0.000 1.078 222 I CA 0.914 61.880 61.300 -0.556 0.000 1.343 222 I CB -0.554 37.099 38.000 -0.578 0.000 1.046 222 I HN -0.004 nan 8.210 nan 0.000 0.405 223 K N 1.653 121.967 120.400 -0.144 0.000 2.127 223 K HA -0.247 4.073 4.320 0.000 0.000 0.208 223 K C 1.755 178.416 176.600 0.102 0.000 1.047 223 K CA 1.908 58.198 56.287 0.005 0.000 0.927 223 K CB -0.174 32.345 32.500 0.031 0.000 0.716 223 K HN 0.465 nan 8.250 nan 0.000 0.450 224 E N -0.537 119.669 120.200 0.011 0.000 2.299 224 E HA -0.058 4.292 4.350 0.000 0.000 0.193 224 E C 1.821 178.423 176.600 0.004 0.000 0.998 224 E CA 0.427 56.830 56.400 0.005 0.000 0.851 224 E CB 0.310 29.989 29.700 -0.035 0.000 0.795 224 E HN 0.193 nan 8.360 nan 0.000 0.492 225 K N -0.043 120.338 120.400 -0.033 0.000 2.214 225 K HA 0.065 4.385 4.320 0.000 0.000 0.201 225 K C 1.919 178.506 176.600 -0.022 0.000 1.049 225 K CA 0.374 56.644 56.287 -0.030 0.000 0.978 225 K CB 0.254 32.721 32.500 -0.055 0.000 0.842 225 K HN 0.058 nan 8.250 nan 0.000 0.474 226 L N 0.936 122.127 121.223 -0.052 0.000 2.296 226 L HA 0.119 4.460 4.340 0.000 0.000 0.193 226 L C 1.132 178.006 176.870 0.005 0.000 1.123 226 L CA 0.324 55.130 54.840 -0.057 0.000 0.805 226 L CB -1.311 40.684 42.059 -0.106 0.000 1.004 226 L HN 0.019 nan 8.230 nan 0.000 0.478 227 C N 1.783 121.107 119.300 0.041 0.000 1.991 227 C HA -0.090 4.370 4.460 0.000 0.000 0.400 227 C C 0.288 175.456 174.990 0.298 0.000 1.514 227 C CA 0.224 59.311 59.018 0.115 0.000 1.508 227 C CB -2.407 25.340 27.740 0.012 0.000 2.658 227 C HN 0.573 nan 8.230 nan 0.000 0.561 228 Y N -0.469 119.857 120.300 0.043 0.000 2.592 228 Y HA 0.659 5.209 4.550 0.000 0.000 0.334 228 Y C -0.849 175.103 175.900 0.087 0.000 1.136 228 Y CA -1.616 56.550 58.100 0.110 0.000 1.042 228 Y CB 0.542 39.088 38.460 0.142 0.000 1.325 228 Y HN 0.301 nan 8.280 nan 0.000 0.457 229 V N 2.475 122.342 119.914 -0.079 0.000 2.732 229 V HA 0.719 4.840 4.120 0.000 0.000 0.297 229 V C 0.325 176.098 176.094 -0.535 0.000 1.060 229 V CA 0.008 62.163 62.300 -0.241 0.000 1.038 229 V CB 1.014 32.798 31.823 -0.064 0.000 1.003 229 V HN 0.910 nan 8.190 nan 0.000 0.481 230 A N 3.020 125.517 122.820 -0.538 0.000 2.355 230 A HA 0.758 5.078 4.320 0.000 0.000 0.324 230 A C 0.336 177.681 177.584 -0.399 0.000 1.117 230 A CA -0.582 51.124 52.037 -0.552 0.000 0.785 230 A CB 1.200 19.802 19.000 -0.664 0.000 1.254 230 A HN 0.656 nan 8.150 nan 0.000 0.453 231 L N 0.577 121.620 121.223 -0.301 0.000 1.961 231 L HA -0.037 4.304 4.340 0.000 0.000 0.210 231 L C 0.891 177.626 176.870 -0.226 0.000 1.072 231 L CA 2.064 56.761 54.840 -0.239 0.000 0.749 231 L CB -0.363 41.600 42.059 -0.160 0.000 0.889 231 L HN 0.823 nan 8.230 nan 0.000 0.432 232 D N -1.481 118.803 120.400 -0.194 0.000 2.412 232 D HA 0.070 4.710 4.640 0.000 0.000 0.224 232 D C 0.824 177.032 176.300 -0.153 0.000 1.093 232 D CA -0.332 53.579 54.000 -0.148 0.000 0.850 232 D CB 0.514 41.239 40.800 -0.125 0.000 1.046 232 D HN 0.070 nan 8.370 nan 0.000 0.507 233 F N 3.327 123.118 119.950 -0.265 0.000 2.307 233 F HA -0.097 4.430 4.527 0.000 0.000 0.301 233 F C 1.365 177.060 175.800 -0.175 0.000 1.076 233 F CA 1.610 59.460 58.000 -0.250 0.000 1.383 233 F CB 0.228 39.138 39.000 -0.151 0.000 1.055 233 F HN 0.493 nan 8.300 nan 0.000 0.526 234 E N -0.883 119.159 120.200 -0.264 0.000 2.127 234 E HA -0.114 4.236 4.350 0.000 0.000 0.191 234 E C 1.440 177.899 176.600 -0.234 0.000 0.964 234 E CA 0.674 56.891 56.400 -0.305 0.000 0.832 234 E CB -0.359 29.248 29.700 -0.156 0.000 0.790 234 E HN 0.276 nan 8.360 nan 0.000 0.465 235 N N 0.723 119.316 118.700 -0.178 0.000 2.571 235 N HA -0.136 4.604 4.740 0.000 0.000 0.189 235 N C 1.232 176.645 175.510 -0.163 0.000 1.154 235 N CA 0.603 53.569 53.050 -0.139 0.000 0.907 235 N CB 0.270 38.693 38.487 -0.106 0.000 0.977 235 N HN 0.028 nan 8.380 nan 0.000 0.449 236 E N -1.221 118.822 120.200 -0.260 0.000 2.421 236 E HA 0.218 4.568 4.350 0.000 0.000 0.209 236 E C 1.001 177.455 176.600 -0.244 0.000 0.871 236 E CA 0.266 56.473 56.400 -0.322 0.000 1.064 236 E CB 0.093 29.409 29.700 -0.640 0.000 1.075 236 E HN 0.149 nan 8.360 nan 0.000 0.513 237 M N 0.169 119.585 119.600 -0.307 0.000 2.563 237 M HA 0.297 4.777 4.480 0.000 0.000 0.231 237 M C 0.971 177.210 176.300 -0.101 0.000 1.136 237 M CA 0.449 55.644 55.300 -0.175 0.000 1.026 237 M CB 0.219 32.515 32.600 -0.508 0.000 1.597 237 M HN 0.265 nan 8.290 nan 0.000 0.495 238 A N -1.084 121.683 122.820 -0.089 0.000 1.999 238 A HA 0.069 4.390 4.320 0.000 0.000 0.200 238 A C 1.874 179.450 177.584 -0.013 0.000 1.363 238 A CA 0.621 52.626 52.037 -0.054 0.000 0.844 238 A CB -0.357 18.602 19.000 -0.069 0.000 0.954 238 A HN 0.327 nan 8.150 nan 0.000 0.481 239 T N 1.076 115.628 114.554 -0.002 0.000 2.946 239 T HA -0.009 4.342 4.350 0.000 0.000 0.271 239 T C 2.028 176.766 174.700 0.064 0.000 1.104 239 T CA 1.141 63.259 62.100 0.030 0.000 1.114 239 T CB -0.381 68.512 68.868 0.042 0.000 0.867 239 T HN 0.563 nan 8.240 nan 0.000 0.513 240 A N 1.822 124.693 122.820 0.086 0.000 1.869 240 A HA -0.036 4.284 4.320 0.000 0.000 0.218 240 A C 2.616 180.230 177.584 0.050 0.000 1.203 240 A CA 2.152 54.246 52.037 0.096 0.000 0.638 240 A CB -1.361 17.696 19.000 0.096 0.000 0.831 240 A HN 0.543 nan 8.150 nan 0.000 0.450 241 A N -0.949 121.888 122.820 0.028 0.000 1.824 241 A HA 0.016 4.336 4.320 0.000 0.000 0.215 241 A C 2.310 179.904 177.584 0.016 0.000 1.209 241 A CA 1.970 54.016 52.037 0.015 0.000 0.614 241 A CB -1.353 17.649 19.000 0.004 0.000 0.852 241 A HN 0.530 nan 8.150 nan 0.000 0.447 242 S N 0.008 115.716 115.700 0.013 0.000 2.419 242 S HA -0.143 4.327 4.470 0.000 0.000 0.446 242 S C 1.503 176.114 174.600 0.017 0.000 1.104 242 S CA 1.106 59.313 58.200 0.012 0.000 2.562 242 S CB -0.848 62.358 63.200 0.009 0.000 1.672 242 S HN 0.641 nan 8.310 nan 0.000 0.409 243 S N -0.173 115.540 115.700 0.023 0.000 2.629 243 S HA 0.274 4.744 4.470 0.000 0.000 0.250 243 S C 1.191 175.811 174.600 0.032 0.000 1.318 243 S CA 0.188 58.404 58.200 0.026 0.000 0.970 243 S CB 0.543 63.761 63.200 0.030 0.000 0.996 243 S HN 0.597 nan 8.310 nan 0.000 0.563 244 S N -1.139 114.581 115.700 0.034 0.000 2.551 244 S HA 0.021 4.491 4.470 0.000 0.000 0.236 244 S C 0.872 175.491 174.600 0.032 0.000 0.915 244 S CA 0.325 58.546 58.200 0.034 0.000 1.525 244 S CB -0.634 62.581 63.200 0.024 0.000 1.256 244 S HN 0.640 nan 8.310 nan 0.000 0.641 245 S N 2.523 118.241 115.700 0.031 0.000 2.786 245 S HA 0.125 4.596 4.470 0.000 0.000 0.223 245 S C 1.407 176.024 174.600 0.028 0.000 0.956 245 S CA 0.062 58.277 58.200 0.025 0.000 0.961 245 S CB -0.502 62.711 63.200 0.022 0.000 0.784 245 S HN 0.614 nan 8.310 nan 0.000 0.519 246 L N -0.548 120.700 121.223 0.042 0.000 2.616 246 L HA 0.462 4.803 4.340 0.000 0.000 0.229 246 L C 0.449 177.324 176.870 0.009 0.000 1.110 246 L CA 0.004 54.876 54.840 0.054 0.000 0.884 246 L CB -1.656 40.486 42.059 0.139 0.000 1.115 246 L HN 0.564 nan 8.230 nan 0.000 0.481 247 E N 0.783 120.983 120.200 0.002 0.000 2.396 247 E HA 0.683 5.033 4.350 0.000 0.000 0.251 247 E C -0.961 175.629 176.600 -0.016 0.000 0.949 247 E CA -0.936 55.449 56.400 -0.024 0.000 0.834 247 E CB 2.021 31.714 29.700 -0.013 0.000 1.309 247 E HN -0.039 nan 8.360 nan 0.000 0.405 248 K N -0.646 119.747 120.400 -0.011 0.000 2.305 248 K HA 0.469 4.790 4.320 0.000 0.000 0.268 248 K C -1.609 175.015 176.600 0.039 0.000 1.034 248 K CA -0.821 55.473 56.287 0.011 0.000 0.879 248 K CB 2.202 34.705 32.500 0.005 0.000 1.506 248 K HN 0.410 nan 8.250 nan 0.000 0.425 249 S N -0.148 115.587 115.700 0.058 0.000 2.501 249 S HA 0.569 5.039 4.470 0.000 0.000 0.301 249 S C -1.811 172.878 174.600 0.147 0.000 1.096 249 S CA -0.401 57.851 58.200 0.086 0.000 1.063 249 S CB 0.402 63.635 63.200 0.056 0.000 1.042 249 S HN 0.418 nan 8.310 nan 0.000 0.494 250 Y N 3.002 123.299 120.300 -0.005 0.000 2.338 250 Y HA 0.363 4.913 4.550 0.000 0.000 0.328 250 Y C -0.206 175.694 175.900 -0.000 0.000 0.965 250 Y CA -0.931 57.165 58.100 -0.007 0.000 1.208 250 Y CB 1.011 39.461 38.460 -0.016 0.000 1.132 250 Y HN 0.715 nan 8.280 nan 0.000 0.469 251 E N 7.573 127.524 120.200 -0.415 0.000 1.865 251 E HA 0.202 4.552 4.350 0.000 0.000 0.269 251 E C -0.786 175.484 176.600 -0.550 0.000 1.177 251 E CA -0.586 55.596 56.400 -0.363 0.000 0.932 251 E CB 0.107 29.681 29.700 -0.209 0.000 1.066 251 E HN 0.707 nan 8.360 nan 0.000 0.405 252 L N 4.245 125.218 121.223 -0.417 0.000 2.473 252 L HA 0.281 4.621 4.340 0.000 0.000 0.268 252 L C -2.032 174.752 176.870 -0.144 0.000 1.215 252 L CA -0.872 53.806 54.840 -0.269 0.000 0.823 252 L CB 0.359 42.399 42.059 -0.031 0.000 1.099 252 L HN 0.291 nan 8.230 nan 0.000 0.483 253 P HA -0.133 nan 4.420 nan 0.000 0.229 253 P C 0.526 177.810 177.300 -0.027 0.000 1.150 253 P CA 1.338 64.414 63.100 -0.040 0.000 0.765 253 P CB -0.023 31.673 31.700 -0.006 0.000 0.783 254 D N -1.310 119.076 120.400 -0.025 0.000 2.349 254 D HA -0.035 4.605 4.640 0.000 0.000 0.215 254 D C 1.553 177.835 176.300 -0.030 0.000 1.016 254 D CA 0.985 54.973 54.000 -0.020 0.000 0.870 254 D CB -0.057 40.734 40.800 -0.016 0.000 0.917 254 D HN 0.139 nan 8.370 nan 0.000 0.524 255 G N 1.275 110.047 108.800 -0.045 0.000 2.299 255 G HA2 -0.322 3.638 3.960 0.000 0.000 0.237 255 G HA3 -0.322 3.638 3.960 0.000 0.000 0.237 255 G C 0.363 175.236 174.900 -0.044 0.000 1.027 255 G CA 0.425 45.498 45.100 -0.045 0.000 0.619 255 G HN 0.549 nan 8.290 nan 0.000 0.513 256 Q N 0.866 120.643 119.800 -0.037 0.000 2.421 256 Q HA 0.486 4.826 4.340 0.000 0.000 0.255 256 Q C 0.703 176.686 176.000 -0.028 0.000 1.013 256 Q CA 0.213 56.002 55.803 -0.023 0.000 0.895 256 Q CB 1.056 29.783 28.738 -0.018 0.000 1.271 256 Q HN 1.013 nan 8.270 nan 0.000 0.460 257 V N 0.931 120.846 119.914 0.001 0.000 2.994 257 V HA 0.742 4.862 4.120 0.000 0.000 0.318 257 V C -0.332 175.804 176.094 0.070 0.000 1.085 257 V CA -0.883 61.425 62.300 0.013 0.000 0.998 257 V CB 1.620 33.453 31.823 0.015 0.000 1.063 257 V HN 0.790 nan 8.190 nan 0.000 0.447 258 I N 0.716 121.337 120.570 0.085 0.000 2.769 258 I HA 0.530 4.701 4.170 0.000 0.000 0.298 258 I C -0.570 175.631 176.117 0.140 0.000 1.128 258 I CA -0.345 61.031 61.300 0.126 0.000 1.031 258 I CB 2.873 40.833 38.000 -0.067 0.000 1.235 258 I HN 0.728 nan 8.210 nan 0.000 0.423 259 T N 5.686 120.357 114.554 0.195 0.000 2.792 259 T HA 0.613 4.963 4.350 0.000 0.000 0.280 259 T C -0.518 174.261 174.700 0.132 0.000 0.990 259 T CA -0.371 61.808 62.100 0.131 0.000 0.960 259 T CB 1.039 69.971 68.868 0.107 0.000 0.939 259 T HN 0.296 nan 8.240 nan 0.000 0.439 260 I N 0.885 121.492 120.570 0.062 0.000 2.404 260 I HA 0.813 4.984 4.170 0.000 0.000 0.293 260 I C 0.681 176.787 176.117 -0.017 0.000 0.992 260 I CA -0.858 60.456 61.300 0.023 0.000 1.149 260 I CB 0.875 38.857 38.000 -0.030 0.000 1.315 260 I HN 0.652 nan 8.210 nan 0.000 0.446 261 G N 3.774 112.555 108.800 -0.032 0.000 3.329 261 G HA2 0.089 4.049 3.960 0.000 0.000 0.180 261 G HA3 0.089 4.049 3.960 0.000 0.000 0.180 261 G C 0.601 175.384 174.900 -0.195 0.000 1.640 261 G CA 0.316 45.377 45.100 -0.065 0.000 1.018 261 G HN 0.811 nan 8.290 nan 0.000 0.581 262 N N 0.613 119.197 118.700 -0.194 0.000 2.348 262 N HA -0.106 4.634 4.740 0.000 0.000 0.185 262 N C 1.502 176.631 175.510 -0.635 0.000 1.019 262 N CA 1.963 54.761 53.050 -0.421 0.000 0.880 262 N CB -0.305 38.166 38.487 -0.026 0.000 0.965 262 N HN 0.485 nan 8.380 nan 0.000 0.437 263 E N 0.584 120.610 120.200 -0.291 0.000 2.187 263 E HA -0.155 4.195 4.350 0.000 0.000 0.199 263 E C 1.705 178.158 176.600 -0.246 0.000 1.004 263 E CA 0.983 57.273 56.400 -0.183 0.000 0.813 263 E CB -0.229 29.408 29.700 -0.105 0.000 0.736 263 E HN 0.441 nan 8.360 nan 0.000 0.468 264 R N -0.381 119.891 120.500 -0.380 0.000 2.276 264 R HA -0.176 4.165 4.340 0.000 0.000 0.243 264 R C 0.969 177.288 176.300 0.032 0.000 1.161 264 R CA 1.589 57.563 56.100 -0.210 0.000 1.007 264 R CB -0.222 29.959 30.300 -0.198 0.000 0.867 264 R HN 0.421 nan 8.270 nan 0.000 0.472 265 F N -4.025 116.060 119.950 0.225 0.000 2.938 265 F HA 0.331 4.859 4.527 0.000 0.000 0.370 265 F C 1.330 177.221 175.800 0.150 0.000 0.981 265 F CA -0.782 57.306 58.000 0.146 0.000 1.108 265 F CB -0.376 38.679 39.000 0.092 0.000 1.086 265 F HN -0.340 nan 8.300 nan 0.000 0.569 266 R N 0.674 121.426 120.500 0.421 0.000 2.357 266 R HA -0.010 4.330 4.340 0.000 0.000 0.202 266 R C 1.557 178.120 176.300 0.438 0.000 1.047 266 R CA 0.940 57.376 56.100 0.560 0.000 1.034 266 R CB -0.577 30.015 30.300 0.487 0.000 0.875 266 R HN 0.590 nan 8.270 nan 0.000 0.473 267 C N 0.084 119.529 119.300 0.242 0.000 2.810 267 C HA 0.213 4.673 4.460 0.000 0.000 0.283 267 C C -0.738 174.249 174.990 -0.004 0.000 1.408 267 C CA -0.170 58.973 59.018 0.209 0.000 1.727 267 C CB -0.123 27.665 27.740 0.080 0.000 2.089 267 C HN 0.286 nan 8.230 nan 0.000 0.608 268 P HA -0.135 nan 4.420 nan 0.000 0.220 268 P C 1.085 178.322 177.300 -0.105 0.000 1.148 268 P CA 1.773 64.662 63.100 -0.350 0.000 0.803 268 P CB -0.253 30.952 31.700 -0.825 0.000 0.782 269 E N 0.750 120.894 120.200 -0.092 0.000 2.108 269 E HA -0.207 4.143 4.350 0.000 0.000 0.203 269 E C 1.824 178.263 176.600 -0.268 0.000 1.022 269 E CA 2.534 58.825 56.400 -0.183 0.000 0.823 269 E CB -1.461 27.980 29.700 -0.433 0.000 0.744 269 E HN 0.202 nan 8.360 nan 0.000 0.456 270 T N 1.270 115.578 114.554 -0.410 0.000 2.653 270 T HA -0.273 4.077 4.350 0.000 0.000 0.267 270 T C 1.891 176.375 174.700 -0.359 0.000 1.037 270 T CA 1.847 63.632 62.100 -0.525 0.000 1.159 270 T CB -0.595 67.992 68.868 -0.469 0.000 0.859 270 T HN 0.193 nan 8.240 nan 0.000 0.449 271 L N -0.587 120.479 121.223 -0.262 0.000 2.089 271 L HA -0.166 4.174 4.340 0.000 0.000 0.213 271 L C 2.260 178.836 176.870 -0.489 0.000 1.079 271 L CA 1.632 56.254 54.840 -0.364 0.000 0.758 271 L CB -0.604 41.182 42.059 -0.454 0.000 0.891 271 L HN 0.287 nan 8.230 nan 0.000 0.433 272 F N -1.342 118.435 119.950 -0.288 0.000 2.619 272 F HA 0.068 4.596 4.527 0.000 0.000 0.293 272 F C 1.090 176.694 175.800 -0.327 0.000 1.119 272 F CA 0.156 57.974 58.000 -0.304 0.000 1.445 272 F CB 0.142 38.887 39.000 -0.425 0.000 1.119 272 F HN 0.011 nan 8.300 nan 0.000 0.573 273 Q N 0.715 120.322 119.800 -0.321 0.000 3.064 273 Q HA 0.231 4.571 4.340 0.000 0.000 0.258 273 Q C -2.374 173.340 176.000 -0.476 0.000 0.972 273 Q CA -1.705 53.832 55.803 -0.444 0.000 0.761 273 Q CB 1.145 29.409 28.738 -0.790 0.000 1.281 273 Q HN -0.045 nan 8.270 nan 0.000 0.455 274 P HA 0.002 nan 4.420 nan 0.000 0.277 274 P C 0.047 177.283 177.300 -0.106 0.000 1.617 274 P CA 0.743 63.727 63.100 -0.194 0.000 0.829 274 P CB 0.248 31.869 31.700 -0.132 0.000 1.774 275 S N -1.805 113.852 115.700 -0.072 0.000 2.599 275 S HA 0.162 4.632 4.470 0.000 0.000 0.236 275 S C 1.435 176.185 174.600 0.251 0.000 1.077 275 S CA -0.098 58.168 58.200 0.110 0.000 0.906 275 S CB -0.649 62.668 63.200 0.195 0.000 0.804 275 S HN 0.253 nan 8.310 nan 0.000 0.497 276 F N 1.021 120.895 119.950 -0.127 0.000 2.250 276 F HA -0.032 4.495 4.527 0.001 0.000 0.301 276 F C 1.794 177.529 175.800 -0.109 0.000 1.077 276 F CA 0.448 58.382 58.000 -0.110 0.000 1.348 276 F CB -0.027 38.798 39.000 -0.291 0.000 1.040 276 F HN 0.203 nan 8.300 nan 0.000 0.509 277 I N -0.159 120.399 120.570 -0.020 0.000 3.941 277 I HA 0.283 4.453 4.170 0.000 0.000 0.335 277 I C 1.285 177.423 176.117 0.035 0.000 1.402 277 I CA 0.615 61.915 61.300 -0.001 0.000 1.112 277 I CB -0.398 37.532 38.000 -0.117 0.000 1.043 277 I HN 0.186 nan 8.210 nan 0.000 0.395 278 G N 0.865 109.698 108.800 0.055 0.000 5.155 278 G HA2 -0.497 3.463 3.960 0.000 0.000 0.239 278 G HA3 -0.497 3.463 3.960 0.000 0.000 0.239 278 G C 0.902 175.811 174.900 0.015 0.000 1.409 278 G CA 0.714 45.842 45.100 0.046 0.000 0.927 278 G HN 0.448 nan 8.290 nan 0.000 0.710 279 M N -1.188 118.409 119.600 -0.004 0.000 7.319 279 M HA -0.301 4.179 4.480 0.000 0.000 0.309 279 M C 1.289 177.580 176.300 -0.016 0.000 0.480 279 M CA 4.138 59.424 55.300 -0.024 0.000 1.311 279 M CB -1.185 31.382 32.600 -0.055 0.000 0.421 279 M HN 1.951 nan 8.290 nan 0.000 0.712 280 E N -3.267 116.920 120.200 -0.022 0.000 1.903 280 E HA 0.106 4.456 4.350 0.000 0.000 0.264 280 E C -0.152 176.435 176.600 -0.021 0.000 1.059 280 E CA 0.870 57.262 56.400 -0.013 0.000 1.881 280 E CB -0.943 28.749 29.700 -0.012 0.000 3.462 280 E HN 0.704 nan 8.360 nan 0.000 1.017 281 S N 0.867 116.549 115.700 -0.031 0.000 2.545 281 S HA 0.277 4.747 4.470 0.000 0.000 0.268 281 S C 0.543 175.122 174.600 -0.034 0.000 1.369 281 S CA 0.488 58.667 58.200 -0.035 0.000 1.001 281 S CB 0.069 63.240 63.200 -0.049 0.000 0.838 281 S HN 0.584 nan 8.310 nan 0.000 0.520 282 A N 1.122 123.924 122.820 -0.030 0.000 2.313 282 A HA 0.600 4.920 4.320 0.000 0.000 0.261 282 A C 0.912 178.483 177.584 -0.022 0.000 1.090 282 A CA -0.055 51.970 52.037 -0.019 0.000 0.807 282 A CB -0.336 18.645 19.000 -0.031 0.000 1.055 282 A HN 0.964 nan 8.150 nan 0.000 0.492 283 G N -0.818 108.011 108.800 0.049 0.000 2.606 283 G HA2 0.371 4.332 3.960 0.000 0.000 0.252 283 G HA3 0.371 4.332 3.960 0.000 0.000 0.252 283 G C 1.065 175.990 174.900 0.041 0.000 1.206 283 G CA 0.051 45.197 45.100 0.077 0.000 0.861 283 G HN 1.239 nan 8.290 nan 0.000 0.561 284 I N -1.031 119.460 120.570 -0.131 0.000 2.248 284 I HA -0.257 3.914 4.170 0.000 0.000 0.248 284 I C 2.304 178.410 176.117 -0.017 0.000 1.107 284 I CA 2.102 63.304 61.300 -0.162 0.000 1.373 284 I CB -0.587 37.198 38.000 -0.359 0.000 1.055 284 I HN 0.675 nan 8.210 nan 0.000 0.418 285 H N 1.337 120.339 119.070 -0.113 0.000 2.326 285 H HA -0.127 4.429 4.556 0.000 0.000 0.301 285 H C 1.912 177.265 175.328 0.042 0.000 1.081 285 H CA 1.881 57.949 56.048 0.032 0.000 1.334 285 H CB -1.012 28.848 29.762 0.163 0.000 1.385 285 H HN 0.593 nan 8.280 nan 0.000 0.504 286 E N 0.940 120.715 120.200 -0.708 0.000 2.017 286 E HA -0.174 4.176 4.350 0.000 0.000 0.193 286 E C 2.361 178.901 176.600 -0.100 0.000 0.997 286 E CA 2.555 58.659 56.400 -0.494 0.000 0.804 286 E CB -0.027 29.410 29.700 -0.439 0.000 0.757 286 E HN 0.656 nan 8.360 nan 0.000 0.448 287 T N -1.767 112.740 114.554 -0.079 0.000 2.778 287 T HA -0.174 4.176 4.350 0.000 0.000 0.269 287 T C 1.939 176.617 174.700 -0.037 0.000 1.050 287 T CA 1.868 63.940 62.100 -0.047 0.000 1.137 287 T CB -0.950 67.885 68.868 -0.054 0.000 0.860 287 T HN 0.054 nan 8.240 nan 0.000 0.468 288 T N 0.419 114.960 114.554 -0.023 0.000 2.897 288 T HA -0.024 4.326 4.350 0.000 0.000 0.271 288 T C 1.244 175.940 174.700 -0.007 0.000 1.084 288 T CA 1.344 63.432 62.100 -0.020 0.000 1.123 288 T CB -0.414 68.460 68.868 0.010 0.000 0.865 288 T HN 0.685 nan 8.240 nan 0.000 0.496 289 Y N 1.658 121.887 120.300 -0.119 0.000 2.239 289 Y HA 0.213 4.763 4.550 0.000 0.000 0.293 289 Y C 1.970 177.805 175.900 -0.109 0.000 1.126 289 Y CA 0.634 58.668 58.100 -0.110 0.000 1.128 289 Y CB -0.582 37.837 38.460 -0.067 0.000 1.066 289 Y HN 0.081 nan 8.280 nan 0.000 0.516 290 N N -0.351 118.303 118.700 -0.077 0.000 2.493 290 N HA -0.232 4.509 4.740 0.000 0.000 0.191 290 N C 1.720 177.109 175.510 -0.203 0.000 1.041 290 N CA 1.141 54.085 53.050 -0.176 0.000 0.904 290 N CB -0.116 38.338 38.487 -0.055 0.000 0.948 290 N HN 0.343 nan 8.380 nan 0.000 0.446 291 S N 0.309 115.894 115.700 -0.191 0.000 2.444 291 S HA 0.159 4.630 4.470 0.000 0.000 0.223 291 S C 1.761 176.220 174.600 -0.236 0.000 1.054 291 S CA -0.263 57.825 58.200 -0.187 0.000 0.947 291 S CB 0.023 63.131 63.200 -0.154 0.000 0.850 291 S HN 0.150 nan 8.310 nan 0.000 0.527 292 I N 2.228 122.633 120.570 -0.275 0.000 2.236 292 I HA -0.216 3.954 4.170 0.000 0.000 0.249 292 I C 2.131 178.064 176.117 -0.305 0.000 1.102 292 I CA 1.251 62.352 61.300 -0.332 0.000 1.365 292 I CB -0.300 37.391 38.000 -0.514 0.000 1.051 292 I HN 0.401 nan 8.210 nan 0.000 0.420 293 M N -0.139 119.236 119.600 -0.376 0.000 2.476 293 M HA -0.114 4.367 4.480 0.000 0.000 0.262 293 M C 1.809 177.991 176.300 -0.197 0.000 1.079 293 M CA 1.317 56.427 55.300 -0.317 0.000 1.104 293 M CB -0.929 31.373 32.600 -0.496 0.000 1.409 293 M HN 0.137 nan 8.290 nan 0.000 0.467 294 K N -0.532 119.759 120.400 -0.183 0.000 2.525 294 K HA 0.052 4.372 4.320 0.000 0.000 0.192 294 K C 0.201 176.767 176.600 -0.056 0.000 1.029 294 K CA -0.130 56.095 56.287 -0.103 0.000 1.029 294 K CB 0.095 32.529 32.500 -0.108 0.000 0.814 294 K HN 0.282 nan 8.250 nan 0.000 0.503 295 C N 0.141 119.385 119.300 -0.095 0.000 2.345 295 C HA 0.197 4.657 4.460 0.000 0.000 0.370 295 C C 0.357 175.325 174.990 -0.036 0.000 1.209 295 C CA -1.240 57.747 59.018 -0.052 0.000 2.133 295 C CB 1.065 28.732 27.740 -0.122 0.000 2.293 295 C HN 0.389 nan 8.230 nan 0.000 0.544 296 D N 0.459 120.845 120.400 -0.024 0.000 2.371 296 D HA 0.110 4.750 4.640 0.000 0.000 0.256 296 D C 1.131 177.391 176.300 -0.066 0.000 1.193 296 D CA -0.188 53.784 54.000 -0.047 0.000 0.881 296 D CB 0.404 41.169 40.800 -0.058 0.000 1.143 296 D HN 0.416 nan 8.370 nan 0.000 0.473 297 I N 3.880 124.424 120.570 -0.043 0.000 2.292 297 I HA -0.363 3.807 4.170 0.000 0.000 0.255 297 I C 1.590 177.688 176.117 -0.032 0.000 1.078 297 I CA 1.827 63.112 61.300 -0.026 0.000 1.365 297 I CB -0.223 37.768 38.000 -0.015 0.000 1.049 297 I HN 0.650 nan 8.210 nan 0.000 0.439 298 D N 0.334 120.698 120.400 -0.060 0.000 2.078 298 D HA -0.201 4.439 4.640 0.000 0.000 0.193 298 D C 2.190 178.435 176.300 -0.092 0.000 0.990 298 D CA 2.414 56.372 54.000 -0.071 0.000 0.827 298 D CB -0.189 40.557 40.800 -0.091 0.000 0.975 298 D HN 0.631 nan 8.370 nan 0.000 0.451 299 I N -1.420 119.049 120.570 -0.169 0.000 2.394 299 I HA -0.131 4.039 4.170 0.000 0.000 0.251 299 I C 2.376 178.449 176.117 -0.073 0.000 1.136 299 I CA 0.402 61.589 61.300 -0.187 0.000 1.425 299 I CB -0.436 37.349 38.000 -0.357 0.000 1.079 299 I HN -0.159 nan 8.210 nan 0.000 0.425 300 R N 1.835 122.309 120.500 -0.045 0.000 2.189 300 R HA -0.303 4.038 4.340 0.000 0.000 0.252 300 R C 2.361 178.765 176.300 0.174 0.000 1.134 300 R CA 2.657 58.778 56.100 0.036 0.000 0.954 300 R CB -0.779 29.589 30.300 0.113 0.000 0.890 300 R HN 0.474 nan 8.270 nan 0.000 0.443 301 K N 0.669 121.153 120.400 0.141 0.000 2.113 301 K HA -0.206 4.114 4.320 0.000 0.000 0.208 301 K C 1.139 177.819 176.600 0.133 0.000 1.047 301 K CA 2.285 58.659 56.287 0.145 0.000 0.928 301 K CB 0.007 32.548 32.500 0.069 0.000 0.716 301 K HN 0.204 nan 8.250 nan 0.000 0.446 302 D N -0.052 120.398 120.400 0.083 0.000 2.162 302 D HA -0.086 4.554 4.640 0.000 0.000 0.203 302 D C 1.606 177.946 176.300 0.067 0.000 0.967 302 D CA 0.593 54.636 54.000 0.073 0.000 0.840 302 D CB 0.034 40.871 40.800 0.062 0.000 0.972 302 D HN 0.042 nan 8.370 nan 0.000 0.482 303 L N -0.143 121.094 121.223 0.024 0.000 2.131 303 L HA -0.146 4.195 4.340 0.000 0.000 0.210 303 L C 1.660 178.501 176.870 -0.048 0.000 1.092 303 L CA 1.456 56.267 54.840 -0.049 0.000 0.759 303 L CB -0.600 41.365 42.059 -0.156 0.000 0.903 303 L HN 0.155 nan 8.230 nan 0.000 0.435 304 Y N -1.359 118.951 120.300 0.016 0.000 2.365 304 Y HA 0.016 4.567 4.550 0.000 0.000 0.293 304 Y C 2.379 178.295 175.900 0.026 0.000 1.119 304 Y CA 0.790 58.907 58.100 0.028 0.000 1.203 304 Y CB -0.520 37.960 38.460 0.032 0.000 1.026 304 Y HN 0.104 nan 8.280 nan 0.000 0.549 305 A N -0.350 122.582 122.820 0.186 0.000 2.066 305 A HA -0.057 4.263 4.320 0.000 0.000 0.218 305 A C 0.503 178.136 177.584 0.082 0.000 1.157 305 A CA 1.016 53.121 52.037 0.114 0.000 0.670 305 A CB -0.275 18.779 19.000 0.091 0.000 0.804 305 A HN 0.279 nan 8.150 nan 0.000 0.453 306 N N 0.970 119.712 118.700 0.070 0.000 2.716 306 N HA 0.211 4.952 4.740 0.000 0.000 0.253 306 N C -1.759 173.771 175.510 0.034 0.000 1.170 306 N CA -0.183 52.897 53.050 0.050 0.000 0.807 306 N CB 0.617 39.133 38.487 0.047 0.000 1.183 306 N HN 0.229 nan 8.380 nan 0.000 0.524 307 N N 0.267 118.991 118.700 0.039 0.000 2.457 307 N HA 0.317 5.057 4.740 0.000 0.000 0.250 307 N C -0.810 174.714 175.510 0.023 0.000 0.982 307 N CA -0.319 52.747 53.050 0.026 0.000 0.941 307 N CB 1.498 40.012 38.487 0.044 0.000 1.120 307 N HN 0.050 nan 8.380 nan 0.000 0.505 308 V N 3.479 123.399 119.914 0.010 0.000 2.370 308 V HA 0.385 4.505 4.120 0.000 0.000 0.283 308 V C 0.144 176.239 176.094 0.001 0.000 1.023 308 V CA -0.710 61.595 62.300 0.008 0.000 0.857 308 V CB 1.253 33.078 31.823 0.004 0.000 0.985 308 V HN 0.569 nan 8.190 nan 0.000 0.443 309 M N 3.711 123.314 119.600 0.005 0.000 2.146 309 M HA 0.449 4.929 4.480 0.000 0.000 0.357 309 M C 0.039 176.332 176.300 -0.012 0.000 1.261 309 M CA 0.601 55.900 55.300 -0.002 0.000 1.106 309 M CB 0.959 33.563 32.600 0.006 0.000 1.612 309 M HN 0.727 nan 8.290 nan 0.000 0.470 310 S N 1.650 117.338 115.700 -0.021 0.000 2.543 310 S HA 0.849 5.319 4.470 0.000 0.000 0.271 310 S C -0.607 173.972 174.600 -0.035 0.000 1.148 310 S CA 0.205 58.391 58.200 -0.023 0.000 0.914 310 S CB 1.614 64.807 63.200 -0.012 0.000 1.096 310 S HN 1.179 nan 8.310 nan 0.000 0.471 311 G N 1.931 110.705 108.800 -0.044 0.000 2.428 311 G HA2 0.290 4.250 3.960 0.000 0.000 0.681 311 G HA3 0.290 4.250 3.960 0.000 0.000 0.681 311 G C 0.630 175.471 174.900 -0.098 0.000 1.340 311 G CA 0.016 45.082 45.100 -0.057 0.000 0.915 311 G HN 1.282 nan 8.290 nan 0.000 0.645 312 G N -0.483 108.252 108.800 -0.109 0.000 2.459 312 G HA2 -0.035 3.925 3.960 0.000 0.000 0.217 312 G HA3 -0.035 3.925 3.960 0.000 0.000 0.217 312 G C 1.899 176.669 174.900 -0.217 0.000 1.183 312 G CA 2.455 47.459 45.100 -0.160 0.000 0.776 312 G HN 1.427 nan 8.290 nan 0.000 0.552 313 T N 1.109 115.545 114.554 -0.197 0.000 2.869 313 T HA -0.143 4.207 4.350 0.000 0.000 0.270 313 T C 2.203 176.750 174.700 -0.256 0.000 1.082 313 T CA 1.742 63.687 62.100 -0.259 0.000 1.123 313 T CB -0.526 68.278 68.868 -0.108 0.000 0.856 313 T HN 0.574 nan 8.240 nan 0.000 0.499 314 T N -0.606 113.854 114.554 -0.157 0.000 3.406 314 T HA 0.261 4.611 4.350 0.000 0.000 0.244 314 T C 1.233 175.870 174.700 -0.105 0.000 0.949 314 T CA -0.173 61.877 62.100 -0.083 0.000 0.926 314 T CB -0.262 68.577 68.868 -0.048 0.000 1.089 314 T HN 0.068 nan 8.240 nan 0.000 0.604 315 M N -0.299 119.162 119.600 -0.232 0.000 2.571 315 M HA 0.293 4.773 4.480 0.000 0.000 0.259 315 M C -0.302 175.948 176.300 -0.085 0.000 1.205 315 M CA -0.305 54.885 55.300 -0.183 0.000 1.138 315 M CB -0.446 32.009 32.600 -0.242 0.000 1.329 315 M HN 0.305 nan 8.290 nan 0.000 0.503 316 Y N 2.175 122.503 120.300 0.046 0.000 2.881 316 Y HA -0.003 4.547 4.550 0.001 0.000 0.335 316 Y C -1.824 174.140 175.900 0.106 0.000 1.263 316 Y CA -1.415 56.740 58.100 0.092 0.000 1.572 316 Y CB -1.143 37.384 38.460 0.112 0.000 1.237 316 Y HN 0.106 nan 8.280 nan 0.000 0.568 317 P HA 0.154 nan 4.420 nan 0.000 0.272 317 P C 0.894 178.314 177.300 0.199 0.000 1.230 317 P CA 1.151 64.385 63.100 0.224 0.000 0.788 317 P CB 0.814 32.658 31.700 0.240 0.000 0.949 318 G N 1.565 110.436 108.800 0.118 0.000 2.267 318 G HA2 -0.362 3.598 3.960 0.000 0.000 0.257 318 G HA3 -0.362 3.598 3.960 0.000 0.000 0.257 318 G C 0.985 175.900 174.900 0.026 0.000 0.998 318 G CA 0.331 45.451 45.100 0.033 0.000 0.620 318 G HN 0.578 nan 8.290 nan 0.000 0.529 319 I N 1.079 121.714 120.570 0.109 0.000 2.454 319 I HA 0.110 4.280 4.170 0.000 0.000 0.254 319 I C 2.767 178.969 176.117 0.143 0.000 1.156 319 I CA 2.040 63.449 61.300 0.181 0.000 1.433 319 I CB -0.243 37.904 38.000 0.244 0.000 1.082 319 I HN 0.431 nan 8.210 nan 0.000 0.432 320 A N 0.921 123.797 122.820 0.092 0.000 1.821 320 A HA -0.256 4.064 4.320 0.000 0.000 0.215 320 A C 1.831 179.448 177.584 0.054 0.000 1.214 320 A CA 2.200 54.280 52.037 0.071 0.000 0.608 320 A CB -1.120 17.912 19.000 0.054 0.000 0.862 320 A HN 0.475 nan 8.150 nan 0.000 0.448 321 D N -1.000 119.418 120.400 0.029 0.000 2.149 321 D HA -0.160 4.480 4.640 0.000 0.000 0.198 321 D C 2.079 178.369 176.300 -0.017 0.000 0.990 321 D CA 1.560 55.564 54.000 0.007 0.000 0.839 321 D CB -0.131 40.665 40.800 -0.007 0.000 0.948 321 D HN 0.357 nan 8.370 nan 0.000 0.460 322 R N 0.533 121.006 120.500 -0.045 0.000 2.097 322 R HA -0.140 4.200 4.340 0.000 0.000 0.236 322 R C 1.965 178.241 176.300 -0.040 0.000 1.135 322 R CA 1.436 57.456 56.100 -0.133 0.000 0.934 322 R CB -0.641 29.495 30.300 -0.273 0.000 0.846 322 R HN 0.085 nan 8.270 nan 0.000 0.431 323 M N 0.572 120.236 119.600 0.107 0.000 2.082 323 M HA -0.244 4.236 4.480 0.000 0.000 0.258 323 M C 2.190 178.557 176.300 0.112 0.000 1.071 323 M CA 2.291 57.706 55.300 0.192 0.000 1.103 323 M CB -1.231 31.480 32.600 0.185 0.000 1.307 323 M HN 0.324 nan 8.290 nan 0.000 0.409 324 Q N 0.731 120.577 119.800 0.075 0.000 2.007 324 Q HA -0.276 4.064 4.340 0.000 0.000 0.214 324 Q C 1.890 177.913 176.000 0.038 0.000 1.031 324 Q CA 3.068 58.904 55.803 0.054 0.000 0.886 324 Q CB -0.559 28.198 28.738 0.032 0.000 0.992 324 Q HN 0.489 nan 8.270 nan 0.000 0.415 325 K N -0.555 119.849 120.400 0.007 0.000 1.965 325 K HA -0.234 4.086 4.320 0.000 0.000 0.220 325 K C 1.967 178.571 176.600 0.008 0.000 1.046 325 K CA 1.644 57.923 56.287 -0.012 0.000 0.974 325 K CB -0.426 32.042 32.500 -0.052 0.000 0.738 325 K HN 0.249 nan 8.250 nan 0.000 0.444 326 E N 0.411 120.609 120.200 -0.003 0.000 2.315 326 E HA -0.252 4.099 4.350 0.000 0.000 0.215 326 E C 1.890 178.585 176.600 0.158 0.000 1.069 326 E CA 2.023 58.459 56.400 0.059 0.000 0.859 326 E CB -0.387 29.324 29.700 0.018 0.000 0.743 326 E HN 0.622 nan 8.360 nan 0.000 0.469 327 I N -1.962 118.684 120.570 0.126 0.000 3.081 327 I HA -0.039 4.131 4.170 0.000 0.000 0.274 327 I C 2.126 178.262 176.117 0.033 0.000 1.178 327 I CA 1.347 62.702 61.300 0.092 0.000 1.460 327 I CB -0.644 37.444 38.000 0.148 0.000 1.137 327 I HN -0.091 nan 8.210 nan 0.000 0.443 328 T N -0.749 113.822 114.554 0.030 0.000 3.052 328 T HA 0.069 4.420 4.350 0.000 0.000 0.270 328 T C 1.662 176.337 174.700 -0.042 0.000 1.147 328 T CA 0.921 63.013 62.100 -0.012 0.000 1.089 328 T CB -0.761 68.100 68.868 -0.013 0.000 0.875 328 T HN 0.469 nan 8.240 nan 0.000 0.541 329 A N 0.217 123.014 122.820 -0.038 0.000 2.275 329 A HA 0.491 4.812 4.320 0.000 0.000 0.212 329 A C 2.049 179.570 177.584 -0.104 0.000 1.201 329 A CA 0.046 52.051 52.037 -0.054 0.000 0.843 329 A CB -0.171 18.811 19.000 -0.030 0.000 0.873 329 A HN 0.485 nan 8.150 nan 0.000 0.492 330 L N -1.704 119.421 121.223 -0.163 0.000 2.577 330 L HA 0.308 4.648 4.340 0.000 0.000 0.225 330 L C 1.369 178.106 176.870 -0.222 0.000 1.053 330 L CA 0.937 55.565 54.840 -0.353 0.000 0.866 330 L CB -1.276 40.347 42.059 -0.727 0.000 1.132 330 L HN 0.340 nan 8.230 nan 0.000 0.486 331 A N 1.083 123.837 122.820 -0.110 0.000 2.332 331 A HA 0.463 4.784 4.320 0.000 0.000 0.258 331 A C -2.103 175.401 177.584 -0.134 0.000 1.087 331 A CA -0.825 51.138 52.037 -0.123 0.000 0.802 331 A CB -0.577 18.251 19.000 -0.286 0.000 1.042 331 A HN 0.013 nan 8.150 nan 0.000 0.489 332 P HA 0.051 nan 4.420 nan 0.000 0.264 332 P C 0.937 178.171 177.300 -0.109 0.000 1.193 332 P CA 0.537 63.574 63.100 -0.105 0.000 0.763 332 P CB 0.790 32.428 31.700 -0.103 0.000 0.810 333 S N 0.805 116.463 115.700 -0.071 0.000 2.462 333 S HA -0.145 4.325 4.470 0.000 0.000 0.243 333 S C 1.115 175.679 174.600 -0.060 0.000 1.003 333 S CA 1.318 59.483 58.200 -0.059 0.000 0.970 333 S CB -0.825 62.351 63.200 -0.041 0.000 0.762 333 S HN 0.522 nan 8.310 nan 0.000 0.510 334 T N 1.043 115.556 114.554 -0.067 0.000 3.378 334 T HA 0.647 4.997 4.350 0.000 0.000 0.359 334 T C -0.806 173.846 174.700 -0.080 0.000 1.815 334 T CA -0.569 61.496 62.100 -0.058 0.000 1.509 334 T CB -0.699 68.145 68.868 -0.041 0.000 1.049 334 T HN 0.491 nan 8.240 nan 0.000 0.705 335 M N 3.216 122.758 119.600 -0.097 0.000 2.342 335 M HA 0.372 4.852 4.480 0.000 0.000 0.260 335 M C -1.524 174.715 176.300 -0.101 0.000 1.023 335 M CA -0.805 54.422 55.300 -0.122 0.000 0.919 335 M CB 1.361 33.816 32.600 -0.243 0.000 2.048 335 M HN 0.162 nan 8.290 nan 0.000 0.479 336 K N 4.177 124.549 120.400 -0.047 0.000 2.448 336 K HA 0.451 4.772 4.320 0.000 0.000 0.278 336 K C -1.379 175.225 176.600 0.007 0.000 1.009 336 K CA 0.267 56.545 56.287 -0.014 0.000 0.995 336 K CB 0.466 32.971 32.500 0.008 0.000 0.917 336 K HN 0.590 nan 8.250 nan 0.000 0.481 337 I N 4.241 124.824 120.570 0.022 0.000 2.466 337 I HA 0.333 4.503 4.170 0.000 0.000 0.289 337 I C -0.554 175.603 176.117 0.066 0.000 1.026 337 I CA -0.561 60.781 61.300 0.070 0.000 1.078 337 I CB 1.532 39.571 38.000 0.065 0.000 1.249 337 I HN 0.641 nan 8.210 nan 0.000 0.429 338 K N 6.499 126.947 120.400 0.081 0.000 2.507 338 K HA 0.567 4.887 4.320 0.000 0.000 0.252 338 K C -1.304 175.334 176.600 0.064 0.000 0.943 338 K CA -0.592 55.732 56.287 0.061 0.000 0.808 338 K CB 1.851 34.383 32.500 0.053 0.000 1.142 338 K HN 0.365 nan 8.250 nan 0.000 0.426 339 I N 6.184 126.788 120.570 0.056 0.000 2.336 339 I HA 0.319 4.489 4.170 0.000 0.000 0.292 339 I C 0.071 176.213 176.117 0.043 0.000 0.991 339 I CA -0.682 60.650 61.300 0.054 0.000 1.227 339 I CB 1.114 39.148 38.000 0.058 0.000 1.366 339 I HN 0.533 nan 8.210 nan 0.000 0.466 340 I N 5.603 126.195 120.570 0.037 0.000 2.354 340 I HA 0.472 4.643 4.170 0.000 0.000 0.286 340 I C 0.282 176.414 176.117 0.025 0.000 1.007 340 I CA -0.499 60.820 61.300 0.031 0.000 1.167 340 I CB 1.596 39.614 38.000 0.030 0.000 1.320 340 I HN 0.633 nan 8.210 nan 0.000 0.458 341 A N 7.672 130.506 122.820 0.024 0.000 2.938 341 A HA 0.651 4.972 4.320 0.000 0.000 0.344 341 A C -2.481 175.110 177.584 0.011 0.000 1.142 341 A CA -1.375 50.672 52.037 0.017 0.000 0.841 341 A CB -0.269 18.744 19.000 0.022 0.000 1.083 341 A HN 0.396 nan 8.150 nan 0.000 0.479 342 P HA 0.081 nan 4.420 nan 0.000 0.267 342 P C -1.607 175.690 177.300 -0.005 0.000 1.200 342 P CA -0.892 62.213 63.100 0.008 0.000 0.772 342 P CB 0.755 32.464 31.700 0.015 0.000 0.855 343 P HA -0.191 nan 4.420 nan 0.000 0.216 343 P C 0.749 178.022 177.300 -0.046 0.000 1.150 343 P CA 1.618 64.706 63.100 -0.020 0.000 0.837 343 P CB 0.085 31.781 31.700 -0.006 0.000 0.786 344 E N 1.305 121.488 120.200 -0.028 0.000 2.403 344 E HA -0.052 4.298 4.350 0.000 0.000 0.188 344 E C 1.410 177.978 176.600 -0.054 0.000 1.056 344 E CA -0.179 56.194 56.400 -0.044 0.000 0.892 344 E CB -0.748 28.969 29.700 0.028 0.000 1.049 344 E HN 0.373 nan 8.360 nan 0.000 0.465 345 R N 0.899 121.365 120.500 -0.057 0.000 2.397 345 R HA -0.034 4.306 4.340 0.000 0.000 0.213 345 R C 1.844 178.090 176.300 -0.090 0.000 1.102 345 R CA 0.935 57.008 56.100 -0.046 0.000 1.040 345 R CB -0.372 29.904 30.300 -0.040 0.000 0.844 345 R HN 0.028 nan 8.270 nan 0.000 0.478 346 K N 0.267 120.544 120.400 -0.205 0.000 2.103 346 K HA -0.094 4.226 4.320 0.000 0.000 0.204 346 K C 0.336 176.786 176.600 -0.250 0.000 1.052 346 K CA 1.038 57.110 56.287 -0.358 0.000 0.945 346 K CB 0.199 32.289 32.500 -0.684 0.000 0.722 346 K HN 0.249 nan 8.250 nan 0.000 0.443 347 Y N -0.436 119.872 120.300 0.014 0.000 2.557 347 Y HA 0.243 4.794 4.550 0.000 0.000 0.247 347 Y C 1.756 177.730 175.900 0.122 0.000 1.164 347 Y CA -0.698 57.435 58.100 0.056 0.000 1.218 347 Y CB -0.161 38.312 38.460 0.022 0.000 1.210 347 Y HN -0.006 nan 8.280 nan 0.000 0.529 348 S N 0.446 116.252 115.700 0.178 0.000 2.422 348 S HA -0.268 4.203 4.470 0.000 0.000 0.248 348 S C 2.214 176.896 174.600 0.137 0.000 1.069 348 S CA 2.533 60.809 58.200 0.127 0.000 1.214 348 S CB -0.660 62.573 63.200 0.055 0.000 1.122 348 S HN 0.227 nan 8.310 nan 0.000 0.432 349 V N 0.105 120.089 119.914 0.118 0.000 2.250 349 V HA -0.253 3.867 4.120 0.000 0.000 0.250 349 V C 1.919 178.073 176.094 0.100 0.000 1.060 349 V CA 2.536 64.886 62.300 0.083 0.000 1.030 349 V CB -1.072 30.801 31.823 0.083 0.000 0.643 349 V HN 0.784 nan 8.190 nan 0.000 0.445 350 W N 0.306 121.625 121.300 0.032 0.000 2.317 350 W HA -0.258 4.403 4.660 0.000 0.000 0.318 350 W C 2.167 178.694 176.519 0.013 0.000 1.227 350 W CA 2.159 59.510 57.345 0.011 0.000 1.269 350 W CB -0.454 28.997 29.460 -0.014 0.000 1.155 350 W HN 0.196 nan 8.180 nan 0.000 0.484 351 I N 1.138 121.913 120.570 0.343 0.000 2.091 351 I HA -0.306 3.864 4.170 0.000 0.000 0.240 351 I C 2.752 178.824 176.117 -0.076 0.000 1.046 351 I CA 2.332 63.745 61.300 0.188 0.000 1.306 351 I CB -1.609 36.524 38.000 0.221 0.000 1.018 351 I HN 0.190 nan 8.210 nan 0.000 0.404 352 G N -0.376 108.396 108.800 -0.045 0.000 2.450 352 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 352 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 352 G C 1.792 176.576 174.900 -0.193 0.000 1.130 352 G CA 0.912 45.970 45.100 -0.070 0.000 0.760 352 G HN 0.572 nan 8.290 nan 0.000 0.557 353 G N 0.480 109.101 108.800 -0.298 0.000 2.459 353 G HA2 -0.236 3.725 3.960 0.000 0.000 0.217 353 G HA3 -0.236 3.725 3.960 0.000 0.000 0.217 353 G C 2.073 176.673 174.900 -0.499 0.000 1.183 353 G CA 1.631 46.489 45.100 -0.404 0.000 0.776 353 G HN 0.490 nan 8.290 nan 0.000 0.552 354 S N 0.260 115.536 115.700 -0.707 0.000 2.359 354 S HA -0.142 4.328 4.470 0.000 0.000 0.222 354 S C 2.394 176.823 174.600 -0.285 0.000 1.038 354 S CA 1.431 59.285 58.200 -0.576 0.000 1.051 354 S CB -0.397 62.407 63.200 -0.661 0.000 0.944 354 S HN 0.353 nan 8.310 nan 0.000 0.433 355 I N 1.102 121.545 120.570 -0.212 0.000 2.053 355 I HA -0.241 3.929 4.170 0.000 0.000 0.236 355 I C 2.447 178.438 176.117 -0.209 0.000 1.038 355 I CA 1.654 62.870 61.300 -0.140 0.000 1.304 355 I CB -0.614 37.334 38.000 -0.086 0.000 1.023 355 I HN 0.365 nan 8.210 nan 0.000 0.395 356 L N 1.498 122.549 121.223 -0.288 0.000 2.010 356 L HA -0.262 4.078 4.340 0.000 0.000 0.219 356 L C 2.387 178.791 176.870 -0.777 0.000 1.077 356 L CA 2.464 57.007 54.840 -0.494 0.000 0.773 356 L CB -0.928 40.809 42.059 -0.538 0.000 0.892 356 L HN 0.278 nan 8.230 nan 0.000 0.436 357 A N -2.334 120.060 122.820 -0.710 0.000 2.216 357 A HA -0.040 4.281 4.320 0.000 0.000 0.214 357 A C 2.211 179.819 177.584 0.040 0.000 1.160 357 A CA 1.418 53.208 52.037 -0.412 0.000 0.725 357 A CB -0.516 18.448 19.000 -0.059 0.000 0.784 357 A HN 0.547 nan 8.150 nan 0.000 0.472 358 S N -0.571 115.096 115.700 -0.055 0.000 2.517 358 S HA 0.290 4.760 4.470 0.000 0.000 0.214 358 S C 0.555 175.173 174.600 0.030 0.000 0.991 358 S CA -0.402 57.819 58.200 0.035 0.000 0.906 358 S CB -0.113 63.091 63.200 0.006 0.000 0.789 358 S HN 0.470 nan 8.310 nan 0.000 0.513 359 L N 1.876 123.083 121.223 -0.028 0.000 2.461 359 L HA 0.151 4.491 4.340 0.000 0.000 0.272 359 L C 1.443 178.349 176.870 0.061 0.000 1.197 359 L CA -0.243 54.589 54.840 -0.013 0.000 0.836 359 L CB 0.538 42.549 42.059 -0.080 0.000 1.105 359 L HN 0.196 nan 8.230 nan 0.000 0.477 360 S N 0.983 116.705 115.700 0.037 0.000 2.351 360 S HA -0.169 4.301 4.470 0.000 0.000 0.220 360 S C 1.659 176.286 174.600 0.046 0.000 1.035 360 S CA 1.980 60.207 58.200 0.045 0.000 1.031 360 S CB -0.221 62.992 63.200 0.022 0.000 0.928 360 S HN 0.800 nan 8.310 nan 0.000 0.433 361 T N 1.673 116.241 114.554 0.024 0.000 3.072 361 T HA 0.071 4.422 4.350 0.000 0.000 0.266 361 T C 1.230 175.928 174.700 -0.003 0.000 1.127 361 T CA 0.404 62.508 62.100 0.006 0.000 1.107 361 T CB -0.350 68.514 68.868 -0.008 0.000 0.910 361 T HN 0.337 nan 8.240 nan 0.000 0.513 362 F N 2.180 122.026 119.950 -0.174 0.000 2.234 362 F HA -0.043 4.485 4.527 0.000 0.000 0.299 362 F C 2.449 178.069 175.800 -0.299 0.000 1.087 362 F CA 0.860 58.661 58.000 -0.331 0.000 1.340 362 F CB -0.497 38.251 39.000 -0.420 0.000 1.031 362 F HN 0.104 nan 8.300 nan 0.000 0.500 363 Q N 0.568 120.336 119.800 -0.054 0.000 2.142 363 Q HA -0.359 3.981 4.340 0.000 0.000 0.213 363 Q C 1.877 177.869 176.000 -0.014 0.000 1.004 363 Q CA 2.781 58.629 55.803 0.074 0.000 0.883 363 Q CB -0.456 28.346 28.738 0.106 0.000 0.939 363 Q HN 0.755 nan 8.270 nan 0.000 0.413 364 Q N -1.718 118.025 119.800 -0.095 0.000 2.415 364 Q HA 0.003 4.343 4.340 0.000 0.000 0.206 364 Q C 1.280 177.178 176.000 -0.171 0.000 0.946 364 Q CA 0.309 56.063 55.803 -0.080 0.000 0.951 364 Q CB 0.225 28.936 28.738 -0.044 0.000 1.026 364 Q HN 0.369 nan 8.270 nan 0.000 0.510 365 M N -0.807 118.529 119.600 -0.439 0.000 2.516 365 M HA 0.152 4.632 4.480 0.000 0.000 0.259 365 M C -0.111 175.870 176.300 -0.532 0.000 1.146 365 M CA 0.110 55.077 55.300 -0.555 0.000 1.122 365 M CB -0.168 31.889 32.600 -0.904 0.000 1.341 365 M HN 0.228 nan 8.290 nan 0.000 0.478 366 W N 1.571 122.545 121.300 -0.544 0.000 2.124 366 W HA 0.083 4.743 4.660 0.000 0.000 0.356 366 W C 0.237 176.718 176.519 -0.063 0.000 1.302 366 W CA -0.092 57.083 57.345 -0.283 0.000 1.293 366 W CB 0.326 29.655 29.460 -0.218 0.000 1.199 366 W HN -0.047 nan 8.180 nan 0.000 0.606 367 I N 2.740 123.525 120.570 0.360 0.000 2.390 367 I HA 0.099 4.269 4.170 0.000 0.000 0.283 367 I C 0.537 176.834 176.117 0.300 0.000 1.016 367 I CA -0.782 60.676 61.300 0.264 0.000 1.151 367 I CB 0.540 38.693 38.000 0.255 0.000 1.293 367 I HN 0.358 nan 8.210 nan 0.000 0.458 368 T N 1.528 116.198 114.554 0.194 0.000 2.791 368 T HA -0.007 4.343 4.350 0.000 0.000 0.323 368 T C 1.047 175.834 174.700 0.145 0.000 1.082 368 T CA -0.216 61.975 62.100 0.151 0.000 1.084 368 T CB 1.366 70.276 68.868 0.070 0.000 0.992 368 T HN 0.670 nan 8.240 nan 0.000 0.547 369 K N 0.107 120.592 120.400 0.142 0.000 2.217 369 K HA -0.114 4.206 4.320 0.000 0.000 0.202 369 K C 2.435 178.956 176.600 -0.132 0.000 1.051 369 K CA 0.939 57.213 56.287 -0.022 0.000 0.952 369 K CB -0.117 32.485 32.500 0.170 0.000 0.736 369 K HN 0.801 nan 8.250 nan 0.000 0.453 370 Q N 0.951 120.724 119.800 -0.044 0.000 1.990 370 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 370 Q C 1.610 177.562 176.000 -0.080 0.000 0.980 370 Q CA 1.808 57.578 55.803 -0.055 0.000 0.832 370 Q CB 0.039 28.762 28.738 -0.025 0.000 0.897 370 Q HN 0.330 nan 8.270 nan 0.000 0.427 371 E N -0.587 119.586 120.200 -0.045 0.000 2.171 371 E HA -0.259 4.091 4.350 0.000 0.000 0.197 371 E C 1.745 178.296 176.600 -0.080 0.000 0.997 371 E CA 1.385 57.763 56.400 -0.037 0.000 0.810 371 E CB -0.247 29.463 29.700 0.017 0.000 0.738 371 E HN 0.432 nan 8.360 nan 0.000 0.467 372 Y N 2.197 122.314 120.300 -0.305 0.000 2.109 372 Y HA -0.236 4.314 4.550 0.000 0.000 0.285 372 Y C 1.788 177.503 175.900 -0.307 0.000 1.131 372 Y CA 1.831 59.665 58.100 -0.444 0.000 1.121 372 Y CB -0.386 37.357 38.460 -1.195 0.000 0.987 372 Y HN -0.069 nan 8.280 nan 0.000 0.495 373 D N 0.347 120.483 120.400 -0.440 0.000 2.157 373 D HA -0.254 4.386 4.640 0.000 0.000 0.191 373 D C 2.109 178.219 176.300 -0.317 0.000 1.004 373 D CA 2.050 55.818 54.000 -0.388 0.000 0.854 373 D CB -0.358 40.331 40.800 -0.185 0.000 0.936 373 D HN 0.628 nan 8.370 nan 0.000 0.446 374 E N -0.386 119.684 120.200 -0.217 0.000 2.051 374 E HA -0.030 4.320 4.350 0.000 0.000 0.189 374 E C 1.920 178.427 176.600 -0.155 0.000 0.979 374 E CA 0.838 57.147 56.400 -0.152 0.000 0.803 374 E CB 0.107 29.749 29.700 -0.097 0.000 0.761 374 E HN 0.199 nan 8.360 nan 0.000 0.451 375 A N 0.374 123.099 122.820 -0.158 0.000 1.887 375 A HA 0.362 4.683 4.320 0.000 0.000 0.212 375 A C 1.156 178.647 177.584 -0.155 0.000 1.198 375 A CA 1.268 53.236 52.037 -0.115 0.000 0.628 375 A CB -0.250 18.717 19.000 -0.054 0.000 0.847 375 A HN 0.449 nan 8.150 nan 0.000 0.449 376 G N -2.097 106.534 108.800 -0.282 0.000 2.566 376 G HA2 -0.005 3.956 3.960 0.000 0.000 0.599 376 G HA3 -0.005 3.956 3.960 0.000 0.000 0.599 376 G C -1.882 173.025 174.900 0.012 0.000 1.292 376 G CA -0.358 44.549 45.100 -0.321 0.000 0.922 376 G HN 0.137 nan 8.290 nan 0.000 0.514 377 P HA -0.176 nan 4.420 nan 0.000 0.207 377 P C 2.373 179.734 177.300 0.101 0.000 0.954 377 P CA 3.374 66.614 63.100 0.233 0.000 0.990 377 P CB -0.394 31.401 31.700 0.158 0.000 0.721 378 S N -0.115 115.643 115.700 0.097 0.000 2.692 378 S HA -0.379 4.092 4.470 0.000 0.000 0.347 378 S C 1.833 176.509 174.600 0.127 0.000 1.359 378 S CA 2.233 60.553 58.200 0.200 0.000 1.123 378 S CB -2.358 60.953 63.200 0.185 0.000 1.261 378 S HN 0.299 nan 8.310 nan 0.000 0.445 379 I N 1.431 122.053 120.570 0.087 0.000 2.285 379 I HA -0.199 3.971 4.170 0.000 0.000 0.253 379 I C 2.285 178.424 176.117 0.036 0.000 1.104 379 I CA 2.098 63.441 61.300 0.072 0.000 1.372 379 I CB -0.296 37.742 38.000 0.065 0.000 1.057 379 I HN 0.415 nan 8.210 nan 0.000 0.431 380 V N 1.185 121.076 119.914 -0.039 0.000 3.383 380 V HA -0.228 3.892 4.120 0.000 0.000 0.272 380 V C 2.087 178.062 176.094 -0.199 0.000 1.181 380 V CA 1.439 63.662 62.300 -0.128 0.000 1.171 380 V CB -1.032 30.692 31.823 -0.165 0.000 0.800 380 V HN 0.482 nan 8.190 nan 0.000 0.515 381 H N 1.732 120.809 119.070 0.012 0.000 2.306 381 H HA 0.113 4.669 4.556 0.000 0.000 0.307 381 H C 1.224 176.569 175.328 0.027 0.000 1.061 381 H CA 0.992 57.050 56.048 0.017 0.000 1.359 381 H CB -0.156 29.629 29.762 0.038 0.000 1.407 381 H HN 0.482 nan 8.280 nan 0.000 0.517 382 R N 2.820 123.426 120.500 0.177 0.000 2.316 382 R HA 0.100 4.440 4.340 0.000 0.000 0.314 382 R C -0.039 176.327 176.300 0.109 0.000 1.069 382 R CA -0.051 56.135 56.100 0.143 0.000 0.959 382 R CB 0.854 31.229 30.300 0.124 0.000 0.987 382 R HN 0.237 nan 8.270 nan 0.000 0.446 383 K N 2.010 122.494 120.400 0.141 0.000 2.506 383 K HA 0.336 4.656 4.320 0.000 0.000 0.237 383 K C 0.759 177.496 176.600 0.228 0.000 1.276 383 K CA 0.620 56.991 56.287 0.140 0.000 0.753 383 K CB -0.276 32.207 32.500 -0.028 0.000 1.627 383 K HN 0.691 nan 8.250 nan 0.000 0.397 384 C N -2.220 117.292 119.300 0.353 0.000 5.953 384 C HA -0.033 4.428 4.460 0.000 0.000 0.306 384 C C -0.525 174.726 174.990 0.434 0.000 2.224 384 C CA 0.155 59.352 59.018 0.298 0.000 1.998 384 C CB -1.795 26.065 27.740 0.201 0.000 3.059 384 C HN 0.608 nan 8.230 nan 0.000 0.395 385 F N 0.000 120.023 119.950 0.121 0.000 2.286 385 F HA 0.000 4.527 4.527 0.000 0.000 0.279 385 F CA 0.000 58.080 58.000 0.134 0.000 1.383 385 F CB 0.000 39.087 39.000 0.145 0.000 1.145 385 F HN 0.000 nan 8.300 nan 0.000 0.574