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 1s22_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHQXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG 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 AGPSIVH 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.721 174.700 0.034 0.000 1.109 5 T CA 0.000 nan 62.100 nan 0.000 1.349 5 T CB 0.000 nan 68.868 nan 0.000 0.612 6 T N 0.131 114.762 114.554 0.128 0.000 2.799 6 T HA 0.783 5.235 4.350 0.170 0.000 0.286 6 T C 0.432 175.318 174.700 0.310 0.000 0.973 6 T CA 0.122 62.359 62.100 0.228 0.000 1.035 6 T CB 1.041 70.064 68.868 0.259 0.000 0.932 6 T HN 1.654 nan 8.240 nan 0.000 0.469 7 A N 3.756 126.714 122.820 0.229 0.000 2.302 7 A HA 0.727 5.149 4.320 0.170 0.000 0.285 7 A C 0.040 177.751 177.584 0.212 0.000 1.105 7 A CA -0.948 51.202 52.037 0.188 0.000 0.816 7 A CB 0.239 19.405 19.000 0.276 0.000 1.067 7 A HN 0.927 nan 8.150 nan 0.000 0.489 8 L N 1.082 122.383 121.223 0.130 0.000 2.331 8 L HA 0.623 5.065 4.340 0.170 0.000 0.275 8 L C -0.839 176.077 176.870 0.077 0.000 1.022 8 L CA -0.925 53.938 54.840 0.039 0.000 0.812 8 L CB 1.754 43.799 42.059 -0.023 0.000 1.257 8 L HN 0.378 nan 8.230 nan 0.000 0.435 9 V N 0.921 120.860 119.914 0.043 0.000 2.483 9 V HA 0.337 4.559 4.120 0.170 0.000 0.297 9 V C -0.668 175.515 176.094 0.149 0.000 1.027 9 V CA -0.480 61.809 62.300 -0.018 0.000 0.855 9 V CB 1.708 33.270 31.823 -0.436 0.000 0.995 9 V HN 0.826 nan 8.190 nan 0.000 0.424 10 C N 3.485 122.838 119.300 0.088 0.000 2.340 10 C HA 0.568 5.130 4.460 0.170 0.000 0.323 10 C C -0.191 174.883 174.990 0.139 0.000 1.260 10 C CA -0.583 58.508 59.018 0.122 0.000 1.464 10 C CB 0.892 28.651 27.740 0.032 0.000 2.156 10 C HN 0.930 nan 8.230 nan 0.000 0.476 11 D N 2.835 123.355 120.400 0.200 0.000 2.460 11 D HA 0.225 4.967 4.640 0.170 0.000 0.232 11 D C -0.402 175.950 176.300 0.087 0.000 1.079 11 D CA -0.061 54.032 54.000 0.155 0.000 0.864 11 D CB 0.257 41.197 40.800 0.234 0.000 1.048 11 D HN 0.550 nan 8.370 nan 0.000 0.523 12 N N 2.187 120.934 118.700 0.078 0.000 2.414 12 N HA 0.561 5.403 4.740 0.170 0.000 0.256 12 N C 0.111 175.615 175.510 -0.010 0.000 1.029 12 N CA -0.475 52.584 53.050 0.013 0.000 0.948 12 N CB 1.740 40.256 38.487 0.049 0.000 1.102 12 N HN 0.401 nan 8.380 nan 0.000 0.496 13 G N -0.111 108.662 108.800 -0.045 0.000 2.597 13 G HA2 0.211 4.273 3.960 0.170 0.000 0.317 13 G HA3 0.211 4.273 3.960 0.170 0.000 0.317 13 G C 0.504 175.377 174.900 -0.045 0.000 1.230 13 G CA -0.583 44.497 45.100 -0.034 0.000 0.996 13 G HN 0.462 nan 8.290 nan 0.000 0.490 14 S N -0.357 115.319 115.700 -0.039 0.000 2.368 14 S HA -0.089 4.483 4.470 0.170 0.000 0.225 14 S C 2.227 176.827 174.600 0.000 0.000 1.030 14 S CA 1.670 59.844 58.200 -0.043 0.000 0.999 14 S CB -0.158 62.995 63.200 -0.079 0.000 0.844 14 S HN 0.813 nan 8.310 nan 0.000 0.459 15 G N -0.235 108.560 108.800 -0.009 0.000 2.651 15 G HA2 0.429 4.491 3.960 0.170 0.000 0.207 15 G HA3 0.429 4.491 3.960 0.170 0.000 0.207 15 G C 0.213 175.130 174.900 0.028 0.000 1.131 15 G CA -0.147 44.980 45.100 0.045 0.000 0.816 15 G HN 0.326 nan 8.290 nan 0.000 0.534 16 L N 1.208 122.403 121.223 -0.046 0.000 2.408 16 L HA 0.495 4.937 4.340 0.170 0.000 0.268 16 L C -0.846 175.895 176.870 -0.215 0.000 0.986 16 L CA -1.026 53.740 54.840 -0.123 0.000 0.820 16 L CB 2.985 45.002 42.059 -0.071 0.000 1.303 16 L HN -0.218 nan 8.230 nan 0.000 0.411 17 V N 2.481 122.112 119.914 -0.473 0.000 2.498 17 V HA 0.303 4.525 4.120 0.170 0.000 0.279 17 V C -0.224 175.608 176.094 -0.437 0.000 1.048 17 V CA -0.526 61.439 62.300 -0.559 0.000 0.967 17 V CB 1.326 32.486 31.823 -1.105 0.000 0.988 17 V HN 0.576 nan 8.190 nan 0.000 0.473 18 K N 3.734 124.025 120.400 -0.183 0.000 2.394 18 K HA 0.814 5.236 4.320 0.170 0.000 0.260 18 K C -0.479 176.089 176.600 -0.053 0.000 0.967 18 K CA 0.038 56.240 56.287 -0.143 0.000 0.855 18 K CB 1.945 34.441 32.500 -0.007 0.000 1.101 18 K HN 0.888 nan 8.250 nan 0.000 0.433 19 A N 1.516 124.235 122.820 -0.169 0.000 2.515 19 A HA 0.960 5.382 4.320 0.170 0.000 0.296 19 A C -0.396 177.104 177.584 -0.140 0.000 1.094 19 A CA -0.199 51.841 52.037 0.006 0.000 0.718 19 A CB 1.782 20.779 19.000 -0.006 0.000 1.307 19 A HN 0.708 nan 8.150 nan 0.000 0.408 20 G N -0.733 108.106 108.800 0.065 0.000 2.364 20 G HA2 0.526 4.588 3.960 0.170 0.000 0.286 20 G HA3 0.526 4.588 3.960 0.170 0.000 0.286 20 G C -1.811 173.022 174.900 -0.112 0.000 1.241 20 G CA -0.615 44.424 45.100 -0.102 0.000 0.887 20 G HN 0.653 nan 8.290 nan 0.000 0.484 21 F N 1.431 121.602 119.950 0.368 0.000 2.469 21 F HA 0.708 5.225 4.527 -0.016 0.000 0.332 21 F C 0.942 176.888 175.800 0.243 0.000 1.103 21 F CA -0.264 57.873 58.000 0.228 0.000 0.979 21 F CB 2.073 41.147 39.000 0.125 0.000 1.137 21 F HN 0.661 nan 8.300 nan 0.000 0.463 22 A N 1.860 124.844 122.820 0.273 0.000 2.511 22 A HA 0.450 4.872 4.320 0.170 0.000 0.242 22 A C 1.227 178.898 177.584 0.145 0.000 1.069 22 A CA 0.809 52.909 52.037 0.106 0.000 0.763 22 A CB -0.656 18.403 19.000 0.098 0.000 1.001 22 A HN 1.573 nan 8.150 nan 0.000 0.498 23 G N 2.108 110.958 108.800 0.083 0.000 2.279 23 G HA2 -0.196 3.866 3.960 0.170 0.000 0.223 23 G HA3 -0.196 3.866 3.960 0.170 0.000 0.223 23 G C 0.074 175.067 174.900 0.155 0.000 1.015 23 G CA 0.316 45.475 45.100 0.099 0.000 0.621 23 G HN 0.807 nan 8.290 nan 0.000 0.506 24 D N 1.187 121.749 120.400 0.270 0.000 2.368 24 D HA 0.391 5.133 4.640 0.170 0.000 0.240 24 D C 1.457 177.961 176.300 0.339 0.000 1.169 24 D CA 0.336 54.514 54.000 0.296 0.000 0.906 24 D CB 0.650 41.669 40.800 0.364 0.000 1.187 24 D HN 0.355 nan 8.370 nan 0.000 0.435 25 D N -0.569 119.958 120.400 0.212 0.000 2.348 25 D HA 0.110 4.852 4.640 0.170 0.000 0.211 25 D C -0.145 176.273 176.300 0.195 0.000 0.998 25 D CA -0.054 54.059 54.000 0.188 0.000 0.873 25 D CB 0.269 41.128 40.800 0.098 0.000 0.925 25 D HN 0.276 nan 8.370 nan 0.000 0.524 26 A N 0.272 123.121 122.820 0.048 0.000 2.608 26 A HA 0.551 4.973 4.320 0.170 0.000 0.292 26 A C -2.959 173.976 177.584 -1.082 0.000 1.066 26 A CA -1.302 50.515 52.037 -0.368 0.000 0.676 26 A CB 1.272 20.072 19.000 -0.332 0.000 1.277 26 A HN -0.062 nan 8.150 nan 0.000 0.413 27 P HA 0.346 nan 4.420 nan 0.000 0.271 27 P C 0.903 177.740 177.300 -0.772 0.000 1.220 27 P CA 0.221 62.328 63.100 -1.655 0.000 0.768 27 P CB 0.885 31.670 31.700 -1.524 0.000 0.848 28 R N 2.589 122.806 120.500 -0.470 0.000 2.148 28 R HA 0.206 4.648 4.340 0.170 0.000 0.227 28 R C 1.348 177.544 176.300 -0.172 0.000 1.103 28 R CA 1.508 57.478 56.100 -0.216 0.000 0.983 28 R CB -0.893 29.384 30.300 -0.037 0.000 0.874 28 R HN 0.740 nan 8.270 nan 0.000 0.451 29 A N 0.018 122.725 122.820 -0.188 0.000 2.335 29 A HA 0.652 5.074 4.320 0.170 0.000 0.304 29 A C -1.208 176.364 177.584 -0.020 0.000 1.118 29 A CA -0.490 51.538 52.037 -0.014 0.000 0.757 29 A CB 1.944 21.002 19.000 0.095 0.000 1.188 29 A HN 0.348 nan 8.150 nan 0.000 0.460 30 V N 3.567 123.514 119.914 0.054 0.000 2.482 30 V HA 0.726 4.948 4.120 0.170 0.000 0.295 30 V C -0.937 175.247 176.094 0.150 0.000 1.026 30 V CA -0.371 61.925 62.300 -0.007 0.000 0.856 30 V CB 0.558 32.359 31.823 -0.036 0.000 1.001 30 V HN 0.968 nan 8.190 nan 0.000 0.424 31 F N 3.627 123.579 119.950 0.003 0.000 2.668 31 F HA 0.886 5.508 4.527 0.157 0.000 0.309 31 F C -3.250 172.561 175.800 0.019 0.000 1.117 31 F CA -3.042 54.970 58.000 0.020 0.000 0.951 31 F CB 1.460 40.487 39.000 0.045 0.000 1.323 31 F HN 0.225 nan 8.300 nan 0.000 0.451 32 P HA 0.081 nan 4.420 nan 0.000 0.268 32 P C -0.280 177.044 177.300 0.040 0.000 1.204 32 P CA -0.060 63.081 63.100 0.068 0.000 0.768 32 P CB 1.199 32.945 31.700 0.076 0.000 0.842 33 S N 3.643 119.322 115.700 -0.034 0.000 4.183 33 S HA 0.303 4.875 4.470 0.170 0.000 0.195 33 S C -0.190 174.346 174.600 -0.107 0.000 1.421 33 S CA -0.362 57.801 58.200 -0.061 0.000 0.920 33 S CB -1.678 61.484 63.200 -0.063 0.000 1.525 33 S HN 0.227 nan 8.310 nan 0.000 0.447 34 I N 2.746 123.225 120.570 -0.151 0.000 2.533 34 I HA 0.443 4.715 4.170 0.170 0.000 0.290 34 I C -0.898 175.114 176.117 -0.175 0.000 1.056 34 I CA -0.952 60.159 61.300 -0.314 0.000 1.057 34 I CB 2.408 40.177 38.000 -0.385 0.000 1.240 34 I HN 0.029 nan 8.210 nan 0.000 0.423 35 V N 4.063 123.871 119.914 -0.176 0.000 2.540 35 V HA 0.735 4.957 4.120 0.170 0.000 0.302 35 V C 0.264 176.307 176.094 -0.084 0.000 1.035 35 V CA -0.499 61.739 62.300 -0.103 0.000 0.873 35 V CB 1.769 33.544 31.823 -0.081 0.000 0.992 35 V HN 0.895 nan 8.190 nan 0.000 0.428 36 G N 3.956 112.740 108.800 -0.027 0.000 2.470 36 G HA2 0.740 4.802 3.960 0.170 0.000 0.320 36 G HA3 0.740 4.802 3.960 0.170 0.000 0.320 36 G C -0.820 174.116 174.900 0.059 0.000 1.245 36 G CA -0.727 44.374 45.100 0.002 0.000 0.935 36 G HN 0.612 nan 8.290 nan 0.000 0.476 37 R N 1.883 122.406 120.500 0.037 0.000 2.803 37 R HA 0.433 4.875 4.340 0.170 0.000 0.276 37 R C -2.690 173.641 176.300 0.051 0.000 0.978 37 R CA -1.876 54.255 56.100 0.051 0.000 0.939 37 R CB 2.181 32.493 30.300 0.021 0.000 1.179 37 R HN 0.285 nan 8.270 nan 0.000 0.472 38 P HA -0.045 nan 4.420 nan 0.000 0.261 38 P C -0.020 177.295 177.300 0.025 0.000 1.173 38 P CA 0.429 63.557 63.100 0.047 0.000 0.760 38 P CB 0.512 32.240 31.700 0.046 0.000 0.783 39 R N 1.637 122.147 120.500 0.017 0.000 2.096 39 R HA -0.131 4.311 4.340 0.170 0.000 0.235 39 R C 1.223 177.530 176.300 0.012 0.000 1.127 39 R CA 1.576 57.682 56.100 0.010 0.000 0.968 39 R CB -0.629 29.674 30.300 0.005 0.000 0.861 39 R HN 0.686 nan 8.270 nan 0.000 0.440 40 H N -0.182 118.896 119.070 0.014 0.000 2.887 40 H HA 0.588 5.246 4.556 0.170 0.000 0.300 40 H C 0.124 175.461 175.328 0.016 0.000 1.038 40 H CA -0.236 55.819 56.048 0.013 0.000 1.352 40 H CB 0.120 29.888 29.762 0.010 0.000 1.473 40 H HN 0.347 nan 8.280 nan 0.000 0.503 52 S N 0.847 116.443 115.700 -0.174 0.000 2.567 52 S HA 0.747 5.319 4.470 0.170 0.000 0.270 52 S C -1.689 172.728 174.600 -0.305 0.000 1.152 52 S CA -0.859 57.269 58.200 -0.119 0.000 0.835 52 S CB 1.005 64.164 63.200 -0.069 0.000 1.115 52 S HN 0.342 nan 8.310 nan 0.000 0.459 53 Y N -0.411 119.848 120.300 -0.069 0.000 2.536 53 Y HA 0.760 5.411 4.550 0.168 0.000 0.347 53 Y C -0.394 175.403 175.900 -0.171 0.000 1.000 53 Y CA -0.971 57.066 58.100 -0.105 0.000 1.051 53 Y CB 2.294 40.702 38.460 -0.086 0.000 1.259 53 Y HN 0.686 nan 8.280 nan 0.000 0.468 54 V N 1.635 121.452 119.914 -0.161 0.000 2.735 54 V HA 0.803 5.025 4.120 0.170 0.000 0.310 54 V C 0.406 176.305 176.094 -0.324 0.000 1.061 54 V CA -0.125 61.983 62.300 -0.320 0.000 0.913 54 V CB 1.171 32.656 31.823 -0.564 0.000 1.005 54 V HN 1.100 nan 8.190 nan 0.000 0.428 55 G N 3.501 112.237 108.800 -0.107 0.000 2.527 55 G HA2 -0.247 3.815 3.960 0.170 0.000 0.268 55 G HA3 -0.247 3.815 3.960 0.170 0.000 0.268 55 G C 0.522 175.427 174.900 0.008 0.000 1.175 55 G CA 0.557 45.684 45.100 0.045 0.000 0.962 55 G HN 0.633 nan 8.290 nan 0.000 0.560 56 D N 0.489 120.911 120.400 0.037 0.000 2.144 56 D HA -0.068 4.674 4.640 0.170 0.000 0.199 56 D C 2.099 178.393 176.300 -0.011 0.000 0.984 56 D CA 1.584 55.600 54.000 0.026 0.000 0.834 56 D CB -0.132 40.694 40.800 0.043 0.000 0.955 56 D HN 0.628 nan 8.370 nan 0.000 0.465 57 E N 0.619 120.810 120.200 -0.015 0.000 2.106 57 E HA -0.107 4.345 4.350 0.170 0.000 0.192 57 E C 2.059 178.596 176.600 -0.105 0.000 0.984 57 E CA 0.795 57.178 56.400 -0.030 0.000 0.806 57 E CB 0.078 29.816 29.700 0.064 0.000 0.750 57 E HN 0.144 nan 8.360 nan 0.000 0.458 58 A N 0.843 123.625 122.820 -0.064 0.000 1.908 58 A HA -0.261 4.161 4.320 0.170 0.000 0.218 58 A C 2.066 179.584 177.584 -0.109 0.000 1.181 58 A CA 1.660 53.644 52.037 -0.088 0.000 0.627 58 A CB -0.537 18.434 19.000 -0.049 0.000 0.818 58 A HN 0.323 nan 8.150 nan 0.000 0.445 59 Q N -0.438 119.316 119.800 -0.076 0.000 2.124 59 Q HA -0.114 4.328 4.340 0.170 0.000 0.202 59 Q C 2.424 178.385 176.000 -0.064 0.000 0.977 59 Q CA 1.657 57.425 55.803 -0.058 0.000 0.850 59 Q CB -0.202 28.520 28.738 -0.026 0.000 0.901 59 Q HN 0.646 nan 8.270 nan 0.000 0.429 60 S N 0.785 116.440 115.700 -0.075 0.000 2.382 60 S HA -0.074 4.498 4.470 0.170 0.000 0.228 60 S C 1.241 175.773 174.600 -0.113 0.000 1.027 60 S CA 1.088 59.242 58.200 -0.077 0.000 0.991 60 S CB 0.032 63.189 63.200 -0.072 0.000 0.823 60 S HN 0.253 nan 8.310 nan 0.000 0.469 61 K N 1.296 121.586 120.400 -0.183 0.000 2.493 61 K HA 0.142 4.564 4.320 0.170 0.000 0.207 61 K C 1.610 178.112 176.600 -0.165 0.000 1.033 61 K CA -0.229 55.921 56.287 -0.229 0.000 1.161 61 K CB 0.238 32.462 32.500 -0.459 0.000 0.873 61 K HN 0.359 nan 8.250 nan 0.000 0.491 62 R N -0.081 120.354 120.500 -0.109 0.000 2.159 62 R HA -0.096 4.346 4.340 0.170 0.000 0.237 62 R C 1.786 178.053 176.300 -0.055 0.000 1.131 62 R CA 1.649 57.705 56.100 -0.074 0.000 0.982 62 R CB -0.717 29.554 30.300 -0.048 0.000 0.868 62 R HN 0.129 nan 8.270 nan 0.000 0.453 63 G N 2.328 111.096 108.800 -0.054 0.000 2.470 63 G HA2 -0.163 3.899 3.960 0.170 0.000 0.220 63 G HA3 -0.163 3.899 3.960 0.170 0.000 0.220 63 G C 1.503 176.381 174.900 -0.036 0.000 1.121 63 G CA 0.870 45.948 45.100 -0.037 0.000 0.766 63 G HN 0.594 nan 8.290 nan 0.000 0.553 64 I N -2.722 117.817 120.570 -0.052 0.000 4.082 64 I HA 0.508 4.780 4.170 0.170 0.000 0.337 64 I C -0.188 175.914 176.117 -0.025 0.000 1.352 64 I CA -0.343 60.935 61.300 -0.036 0.000 1.097 64 I CB 0.277 38.253 38.000 -0.040 0.000 1.048 64 I HN -0.158 nan 8.210 nan 0.000 0.393 65 L N 0.562 121.764 121.223 -0.035 0.000 2.354 65 L HA 0.561 5.003 4.340 0.170 0.000 0.264 65 L C -0.367 176.493 176.870 -0.016 0.000 1.008 65 L CA -0.729 54.100 54.840 -0.017 0.000 0.819 65 L CB 2.170 44.211 42.059 -0.030 0.000 1.339 65 L HN -0.105 nan 8.230 nan 0.000 0.420 66 T N 3.085 117.635 114.554 -0.007 0.000 2.733 66 T HA 0.499 4.951 4.350 0.170 0.000 0.294 66 T C -0.116 174.568 174.700 -0.027 0.000 0.956 66 T CA -0.337 61.757 62.100 -0.010 0.000 0.987 66 T CB 0.322 69.189 68.868 -0.000 0.000 0.920 66 T HN 0.229 nan 8.240 nan 0.000 0.470 67 L N 4.271 125.469 121.223 -0.043 0.000 2.292 67 L HA 0.561 5.003 4.340 0.170 0.000 0.284 67 L C 0.405 177.213 176.870 -0.103 0.000 1.065 67 L CA -0.569 54.212 54.840 -0.098 0.000 0.806 67 L CB 0.895 42.879 42.059 -0.125 0.000 1.175 67 L HN 0.426 nan 8.230 nan 0.000 0.431 68 K N 2.694 122.998 120.400 -0.160 0.000 2.469 68 K HA 0.475 4.897 4.320 0.170 0.000 0.254 68 K C -1.688 174.776 176.600 -0.225 0.000 0.939 68 K CA -0.794 55.431 56.287 -0.102 0.000 0.812 68 K CB 2.482 34.958 32.500 -0.041 0.000 1.301 68 K HN 0.244 nan 8.250 nan 0.000 0.433 69 Y N 2.012 122.278 120.300 -0.056 0.000 2.385 69 Y HA 0.174 4.825 4.550 0.169 0.000 0.341 69 Y C -1.419 174.414 175.900 -0.111 0.000 0.965 69 Y CA -1.888 56.165 58.100 -0.078 0.000 1.180 69 Y CB 0.980 39.398 38.460 -0.070 0.000 1.139 69 Y HN 0.480 nan 8.280 nan 0.000 0.502 70 P HA -0.061 nan 4.420 nan 0.000 0.226 70 P C -0.016 177.174 177.300 -0.185 0.000 1.153 70 P CA 1.239 64.249 63.100 -0.149 0.000 0.777 70 P CB 0.844 32.399 31.700 -0.242 0.000 0.794 71 I N 0.065 120.567 120.570 -0.113 0.000 2.378 71 I HA 0.247 4.519 4.170 0.170 0.000 0.291 71 I C 0.661 176.736 176.117 -0.070 0.000 0.992 71 I CA -0.657 60.570 61.300 -0.121 0.000 1.154 71 I CB 1.955 39.885 38.000 -0.116 0.000 1.315 71 I HN -0.188 nan 8.210 nan 0.000 0.448 75 I N 2.440 123.004 120.570 -0.010 0.000 2.377 75 I HA 0.458 4.730 4.170 0.170 0.000 0.293 75 I C 0.280 176.334 176.117 -0.106 0.000 0.987 75 I CA -1.410 59.880 61.300 -0.018 0.000 1.185 75 I CB 1.409 39.418 38.000 0.016 0.000 1.341 75 I HN -0.047 nan 8.210 nan 0.000 0.455 76 I N 5.686 126.143 120.570 -0.188 0.000 2.587 76 I HA -0.005 4.267 4.170 0.170 0.000 0.284 76 I C 1.338 177.174 176.117 -0.469 0.000 1.134 76 I CA 0.413 61.428 61.300 -0.475 0.000 1.410 76 I CB 0.532 37.993 38.000 -0.898 0.000 1.392 76 I HN 0.748 nan 8.210 nan 0.000 0.545 77 T N 0.457 114.771 114.554 -0.400 0.000 2.975 77 T HA 0.114 4.566 4.350 0.170 0.000 0.261 77 T C 0.547 175.104 174.700 -0.239 0.000 0.984 77 T CA -0.271 61.688 62.100 -0.234 0.000 0.911 77 T CB 0.112 68.927 68.868 -0.088 0.000 1.127 77 T HN 0.446 nan 8.240 nan 0.000 0.514 78 N N 0.031 118.526 118.700 -0.341 0.000 2.626 78 N HA 0.264 5.106 4.740 0.170 0.000 0.249 78 N C -0.491 174.867 175.510 -0.254 0.000 1.021 78 N CA -0.738 52.200 53.050 -0.187 0.000 0.886 78 N CB 0.662 39.085 38.487 -0.106 0.000 1.149 78 N HN 0.314 nan 8.380 nan 0.000 0.517 79 W N 1.671 122.978 121.300 0.011 0.000 2.418 79 W HA 0.005 4.766 4.660 0.169 0.000 0.292 79 W C 1.540 178.078 176.519 0.033 0.000 1.213 79 W CA 0.253 57.616 57.345 0.030 0.000 1.283 79 W CB 0.280 29.788 29.460 0.078 0.000 1.119 79 W HN 0.440 nan 8.180 nan 0.000 0.542 80 D N 0.082 120.616 120.400 0.224 0.000 2.117 80 D HA -0.165 4.577 4.640 0.170 0.000 0.197 80 D C 1.453 177.800 176.300 0.078 0.000 0.987 80 D CA 1.539 55.627 54.000 0.148 0.000 0.829 80 D CB -0.473 40.390 40.800 0.105 0.000 0.961 80 D HN 0.079 nan 8.370 nan 0.000 0.460 81 D N -0.533 119.872 120.400 0.008 0.000 2.183 81 D HA -0.072 4.670 4.640 0.170 0.000 0.203 81 D C 1.880 178.112 176.300 -0.114 0.000 0.969 81 D CA 0.337 54.309 54.000 -0.046 0.000 0.842 81 D CB -0.152 40.604 40.800 -0.074 0.000 0.957 81 D HN 0.079 nan 8.370 nan 0.000 0.484 82 M N 0.844 120.318 119.600 -0.210 0.000 2.159 82 M HA -0.109 4.473 4.480 0.170 0.000 0.263 82 M C 1.581 177.664 176.300 -0.362 0.000 1.063 82 M CA 1.428 56.432 55.300 -0.493 0.000 1.110 82 M CB -0.087 32.063 32.600 -0.750 0.000 1.374 82 M HN -0.056 nan 8.290 nan 0.000 0.411 83 E N -0.514 119.744 120.200 0.097 0.000 2.110 83 E HA -0.212 4.240 4.350 0.170 0.000 0.193 83 E C 1.882 178.745 176.600 0.438 0.000 0.988 83 E CA 0.999 57.687 56.400 0.479 0.000 0.804 83 E CB -0.143 29.810 29.700 0.423 0.000 0.745 83 E HN 0.431 nan 8.360 nan 0.000 0.458 84 K N 0.670 121.193 120.400 0.205 0.000 2.097 84 K HA -0.094 4.328 4.320 0.170 0.000 0.205 84 K C 2.130 178.851 176.600 0.201 0.000 1.050 84 K CA 0.634 57.035 56.287 0.189 0.000 0.938 84 K CB -0.253 32.285 32.500 0.062 0.000 0.718 84 K HN 0.171 nan 8.250 nan 0.000 0.442 85 I N -0.040 120.554 120.570 0.040 0.000 2.163 85 I HA -0.281 3.991 4.170 0.170 0.000 0.243 85 I C 2.304 178.488 176.117 0.111 0.000 1.085 85 I CA 1.330 62.644 61.300 0.024 0.000 1.347 85 I CB -0.943 36.919 38.000 -0.230 0.000 1.044 85 I HN 0.214 nan 8.210 nan 0.000 0.408 86 W N 0.611 121.927 121.300 0.026 0.000 2.381 86 W HA -0.182 4.576 4.660 0.164 0.000 0.301 86 W C 2.720 179.015 176.519 -0.374 0.000 1.205 86 W CA 1.089 58.228 57.345 -0.343 0.000 1.285 86 W CB -1.517 27.716 29.460 -0.378 0.000 1.133 86 W HN 0.355 nan 8.180 nan 0.000 0.521 87 H N -0.557 118.702 119.070 0.316 0.000 2.319 87 H HA -0.237 4.423 4.556 0.174 0.000 0.299 87 H C 2.156 177.711 175.328 0.378 0.000 1.092 87 H CA 2.518 58.881 56.048 0.525 0.000 1.302 87 H CB -0.474 29.671 29.762 0.638 0.000 1.373 87 H HN 0.177 nan 8.280 nan 0.000 0.497 88 H N 0.022 119.269 119.070 0.295 0.000 2.353 88 H HA -0.075 4.586 4.556 0.176 0.000 0.300 88 H C 2.108 177.413 175.328 -0.039 0.000 1.090 88 H CA 2.354 58.478 56.048 0.128 0.000 1.327 88 H CB -0.163 29.628 29.762 0.049 0.000 1.383 88 H HN 0.247 nan 8.280 nan 0.000 0.508 89 T N 0.266 114.784 114.554 -0.060 0.000 2.652 89 T HA -0.148 4.304 4.350 0.170 0.000 0.267 89 T C 1.589 176.121 174.700 -0.281 0.000 1.039 89 T CA 1.654 63.653 62.100 -0.168 0.000 1.153 89 T CB -0.442 68.336 68.868 -0.150 0.000 0.863 89 T HN 0.187 nan 8.240 nan 0.000 0.428 90 F N 0.052 119.834 119.950 -0.280 0.000 2.084 90 F HA 0.057 4.680 4.527 0.161 0.000 0.296 90 F C 2.165 177.693 175.800 -0.454 0.000 1.111 90 F CA 0.659 58.372 58.000 -0.478 0.000 1.224 90 F CB -0.991 37.535 39.000 -0.790 0.000 0.991 90 F HN 0.172 nan 8.300 nan 0.000 0.471 91 Y N -0.590 119.683 120.300 -0.045 0.000 2.397 91 Y HA 0.013 4.668 4.550 0.175 0.000 0.292 91 Y C 1.932 177.761 175.900 -0.119 0.000 1.115 91 Y CA 1.024 59.065 58.100 -0.097 0.000 1.208 91 Y CB -0.872 37.464 38.460 -0.207 0.000 1.046 91 Y HN 0.096 nan 8.280 nan 0.000 0.552 92 N N -1.126 117.515 118.700 -0.099 0.000 2.482 92 N HA -0.050 4.792 4.740 0.170 0.000 0.179 92 N C 1.464 176.791 175.510 -0.305 0.000 1.039 92 N CA 0.524 53.442 53.050 -0.219 0.000 0.884 92 N CB 0.278 38.558 38.487 -0.346 0.000 1.113 92 N HN 0.140 nan 8.380 nan 0.000 0.440 93 E N 0.835 120.787 120.200 -0.415 0.000 2.079 93 E HA 0.101 4.553 4.350 0.170 0.000 0.191 93 E C 1.811 178.326 176.600 -0.142 0.000 0.961 93 E CA 0.577 56.790 56.400 -0.312 0.000 0.823 93 E CB 0.173 29.648 29.700 -0.375 0.000 0.789 93 E HN 0.311 nan 8.360 nan 0.000 0.459 94 L N 0.034 121.180 121.223 -0.130 0.000 2.375 94 L HA 0.166 4.608 4.340 0.170 0.000 0.215 94 L C 0.363 177.261 176.870 0.046 0.000 1.108 94 L CA 0.070 54.870 54.840 -0.065 0.000 0.830 94 L CB -0.037 41.897 42.059 -0.208 0.000 0.959 94 L HN 0.020 nan 8.230 nan 0.000 0.457 95 R N 0.405 120.907 120.500 0.003 0.000 3.267 95 R HA -0.125 4.317 4.340 0.170 0.000 0.254 95 R C -0.698 175.644 176.300 0.071 0.000 0.993 95 R CA 0.526 56.655 56.100 0.049 0.000 0.670 95 R CB -2.108 28.226 30.300 0.055 0.000 1.125 95 R HN 0.332 nan 8.270 nan 0.000 0.434 96 V N -3.675 116.245 119.914 0.011 0.000 3.074 96 V HA 0.938 5.160 4.120 0.170 0.000 0.314 96 V C 0.090 176.126 176.094 -0.096 0.000 1.117 96 V CA -0.637 61.665 62.300 0.004 0.000 1.014 96 V CB 2.337 34.085 31.823 -0.126 0.000 1.057 96 V HN 0.235 nan 8.190 nan 0.000 0.438 97 A N 3.138 125.967 122.820 0.015 0.000 2.269 97 A HA 0.737 5.159 4.320 0.170 0.000 0.302 97 A C -1.272 176.224 177.584 -0.147 0.000 1.266 97 A CA -1.569 50.444 52.037 -0.040 0.000 0.894 97 A CB 0.506 19.553 19.000 0.078 0.000 1.147 97 A HN 0.809 nan 8.150 nan 0.000 0.537 98 P HA -0.196 nan 4.420 nan 0.000 0.220 98 P C 0.979 178.091 177.300 -0.312 0.000 1.148 98 P CA 1.192 63.861 63.100 -0.719 0.000 0.803 98 P CB 0.204 31.035 31.700 -1.449 0.000 0.782 99 E N 0.973 121.077 120.200 -0.159 0.000 2.472 99 E HA -0.167 4.285 4.350 0.170 0.000 0.200 99 E C 1.020 177.557 176.600 -0.106 0.000 1.046 99 E CA 0.932 57.280 56.400 -0.087 0.000 0.871 99 E CB -0.643 29.043 29.700 -0.023 0.000 0.806 99 E HN 0.406 nan 8.360 nan 0.000 0.533 100 E N 0.081 120.200 120.200 -0.135 0.000 2.474 100 E HA 0.087 4.539 4.350 0.170 0.000 0.195 100 E C -0.154 176.132 176.600 -0.523 0.000 1.039 100 E CA 0.081 56.300 56.400 -0.302 0.000 0.881 100 E CB 0.262 29.750 29.700 -0.353 0.000 0.970 100 E HN 0.341 nan 8.360 nan 0.000 0.486 101 H N 0.374 119.349 119.070 -0.159 0.000 2.782 101 H HA 0.252 4.916 4.556 0.180 0.000 0.347 101 H C -2.638 172.545 175.328 -0.241 0.000 1.038 101 H CA -2.334 53.618 56.048 -0.160 0.000 1.255 101 H CB 1.727 31.432 29.762 -0.095 0.000 1.623 101 H HN -0.099 nan 8.280 nan 0.000 0.525 102 P HA 0.005 nan 4.420 nan 0.000 0.265 102 P C -0.330 176.783 177.300 -0.312 0.000 1.193 102 P CA 0.334 63.091 63.100 -0.573 0.000 0.765 102 P CB 0.598 31.518 31.700 -1.301 0.000 0.823 103 T N 3.965 118.445 114.554 -0.123 0.000 2.847 103 T HA 0.409 4.861 4.350 0.170 0.000 0.291 103 T C -0.412 174.494 174.700 0.344 0.000 0.998 103 T CA -0.483 61.680 62.100 0.106 0.000 0.967 103 T CB 0.399 69.287 68.868 0.034 0.000 0.954 103 T HN 0.236 nan 8.240 nan 0.000 0.441 104 L N 5.453 126.913 121.223 0.395 0.000 2.276 104 L HA 0.642 5.084 4.340 0.170 0.000 0.286 104 L C -1.118 175.827 176.870 0.126 0.000 1.061 104 L CA -0.544 54.481 54.840 0.309 0.000 0.807 104 L CB 0.321 42.487 42.059 0.177 0.000 1.177 104 L HN 0.560 nan 8.230 nan 0.000 0.429 105 L N 3.645 124.929 121.223 0.102 0.000 2.322 105 L HA 0.659 5.101 4.340 0.170 0.000 0.269 105 L C 0.204 177.114 176.870 0.067 0.000 1.012 105 L CA -0.712 54.163 54.840 0.059 0.000 0.815 105 L CB 2.160 44.229 42.059 0.017 0.000 1.295 105 L HN 0.624 nan 8.230 nan 0.000 0.438 106 T N -1.785 112.813 114.554 0.074 0.000 2.940 106 T HA 0.684 5.136 4.350 0.170 0.000 0.288 106 T C -0.723 174.020 174.700 0.071 0.000 1.033 106 T CA -0.720 61.411 62.100 0.053 0.000 1.033 106 T CB 2.134 71.023 68.868 0.034 0.000 1.079 106 T HN 0.769 nan 8.240 nan 0.000 0.496 107 E N 0.612 120.837 120.200 0.041 0.000 2.416 107 E HA 0.666 5.118 4.350 0.170 0.000 0.273 107 E C -0.775 175.826 176.600 0.001 0.000 0.935 107 E CA -1.624 54.803 56.400 0.046 0.000 0.784 107 E CB 1.708 31.445 29.700 0.062 0.000 1.301 107 E HN 0.874 nan 8.360 nan 0.000 0.454 108 A N 1.953 124.772 122.820 -0.001 0.000 2.386 108 A HA 0.421 4.843 4.320 0.170 0.000 0.248 108 A C -2.227 175.269 177.584 -0.147 0.000 1.082 108 A CA -1.158 50.843 52.037 -0.060 0.000 0.789 108 A CB -0.472 18.534 19.000 0.009 0.000 1.025 108 A HN 0.492 nan 8.150 nan 0.000 0.490 109 P HA 0.166 nan 4.420 nan 0.000 0.265 109 P C 0.106 177.265 177.300 -0.235 0.000 1.187 109 P CA 0.356 63.235 63.100 -0.369 0.000 0.766 109 P CB 0.128 31.399 31.700 -0.715 0.000 0.820 110 L N -1.900 119.260 121.223 -0.105 0.000 4.001 110 L HA -0.280 4.162 4.340 0.170 0.000 0.413 110 L C 0.475 177.353 176.870 0.013 0.000 1.185 110 L CA -0.012 54.814 54.840 -0.023 0.000 0.963 110 L CB -1.970 40.093 42.059 0.006 0.000 1.976 110 L HN 0.503 nan 8.230 nan 0.000 0.939 111 N N 1.680 120.389 118.700 0.015 0.000 2.468 111 N HA 0.279 5.121 4.740 0.170 0.000 0.265 111 N C -2.064 173.494 175.510 0.080 0.000 1.199 111 N CA -1.069 52.018 53.050 0.061 0.000 0.928 111 N CB 0.735 39.267 38.487 0.075 0.000 1.059 111 N HN -0.042 nan 8.380 nan 0.000 0.467 112 P HA 0.076 nan 4.420 nan 0.000 0.266 112 P C 0.552 177.923 177.300 0.119 0.000 1.195 112 P CA 0.097 63.254 63.100 0.094 0.000 0.768 112 P CB 0.392 32.158 31.700 0.110 0.000 0.838 113 K N 2.619 123.066 120.400 0.079 0.000 2.074 113 K HA -0.211 4.211 4.320 0.170 0.000 0.209 113 K C 2.066 178.787 176.600 0.201 0.000 1.048 113 K CA 2.328 58.682 56.287 0.111 0.000 0.926 113 K CB -1.716 30.718 32.500 -0.110 0.000 0.713 113 K HN 0.574 nan 8.250 nan 0.000 0.444 114 A N 1.256 124.154 122.820 0.130 0.000 2.015 114 A HA -0.145 4.277 4.320 0.170 0.000 0.219 114 A C 2.216 179.870 177.584 0.117 0.000 1.163 114 A CA 1.870 53.973 52.037 0.110 0.000 0.646 114 A CB -0.424 18.619 19.000 0.071 0.000 0.806 114 A HN 0.648 nan 8.150 nan 0.000 0.448 115 N N -0.624 118.196 118.700 0.200 0.000 2.171 115 N HA -0.079 4.763 4.740 0.170 0.000 0.184 115 N C 1.817 177.518 175.510 0.317 0.000 1.021 115 N CA 1.239 54.494 53.050 0.342 0.000 0.854 115 N CB -0.326 38.405 38.487 0.407 0.000 0.994 115 N HN 0.552 nan 8.380 nan 0.000 0.426 116 R N 1.136 121.783 120.500 0.244 0.000 2.096 116 R HA -0.046 4.396 4.340 0.170 0.000 0.235 116 R C 1.469 177.842 176.300 0.122 0.000 1.127 116 R CA 1.250 57.465 56.100 0.191 0.000 0.968 116 R CB 0.025 30.431 30.300 0.178 0.000 0.861 116 R HN 0.352 nan 8.270 nan 0.000 0.440 117 E N 0.152 120.422 120.200 0.117 0.000 2.077 117 E HA -0.229 4.223 4.350 0.170 0.000 0.193 117 E C 1.946 178.569 176.600 0.039 0.000 0.989 117 E CA 1.208 57.650 56.400 0.069 0.000 0.800 117 E CB 0.010 29.773 29.700 0.105 0.000 0.746 117 E HN 0.248 nan 8.360 nan 0.000 0.452 118 K N 0.743 121.112 120.400 -0.051 0.000 2.057 118 K HA -0.154 4.268 4.320 0.170 0.000 0.207 118 K C 2.205 178.777 176.600 -0.047 0.000 1.049 118 K CA 1.106 57.253 56.287 -0.234 0.000 0.931 118 K CB -0.049 31.951 32.500 -0.832 0.000 0.714 118 K HN 0.007 nan 8.250 nan 0.000 0.440 119 M N 0.328 120.033 119.600 0.175 0.000 2.108 119 M HA -0.194 4.388 4.480 0.170 0.000 0.261 119 M C 1.719 178.031 176.300 0.019 0.000 1.066 119 M CA 1.923 57.392 55.300 0.282 0.000 1.107 119 M CB -0.132 32.646 32.600 0.298 0.000 1.356 119 M HN 0.116 nan 8.290 nan 0.000 0.406 120 T N -0.216 114.346 114.554 0.014 0.000 2.737 120 T HA -0.228 4.224 4.350 0.170 0.000 0.265 120 T C 1.644 176.306 174.700 -0.063 0.000 1.038 120 T CA 1.744 63.821 62.100 -0.039 0.000 1.144 120 T CB -0.328 68.597 68.868 0.095 0.000 0.866 120 T HN 0.565 nan 8.240 nan 0.000 0.434 121 Q N 0.345 120.173 119.800 0.047 0.000 2.061 121 Q HA -0.098 4.344 4.340 0.170 0.000 0.204 121 Q C 2.294 178.298 176.000 0.007 0.000 0.984 121 Q CA 1.454 57.299 55.803 0.070 0.000 0.846 121 Q CB -0.306 28.509 28.738 0.129 0.000 0.902 121 Q HN 0.533 nan 8.270 nan 0.000 0.421 122 I N 0.184 120.780 120.570 0.042 0.000 2.179 122 I HA -0.298 3.974 4.170 0.170 0.000 0.242 122 I C 2.429 178.585 176.117 0.066 0.000 1.088 122 I CA 0.817 62.179 61.300 0.103 0.000 1.357 122 I CB -0.248 37.945 38.000 0.322 0.000 1.051 122 I HN 0.351 nan 8.210 nan 0.000 0.409 123 M N -0.275 119.285 119.600 -0.068 0.000 2.108 123 M HA -0.199 4.383 4.480 0.170 0.000 0.261 123 M C 2.359 178.536 176.300 -0.205 0.000 1.066 123 M CA 2.064 57.277 55.300 -0.145 0.000 1.107 123 M CB -1.022 31.301 32.600 -0.462 0.000 1.356 123 M HN 0.152 nan 8.290 nan 0.000 0.406 124 F N 0.487 120.303 119.950 -0.222 0.000 2.187 124 F HA -0.058 4.573 4.527 0.173 0.000 0.295 124 F C 2.441 178.139 175.800 -0.171 0.000 1.091 124 F CA 1.044 58.861 58.000 -0.305 0.000 1.308 124 F CB -0.593 37.931 39.000 -0.793 0.000 1.030 124 F HN 0.252 nan 8.300 nan 0.000 0.487 125 E N -1.037 119.186 120.200 0.038 0.000 2.140 125 E HA -0.056 4.396 4.350 0.170 0.000 0.191 125 E C 1.972 178.570 176.600 -0.003 0.000 0.973 125 E CA 1.421 57.855 56.400 0.057 0.000 0.829 125 E CB -0.181 29.573 29.700 0.090 0.000 0.781 125 E HN 0.255 nan 8.360 nan 0.000 0.466 126 T N 0.384 114.891 114.554 -0.078 0.000 2.814 126 T HA 0.001 4.453 4.350 0.170 0.000 0.254 126 T C 1.200 175.701 174.700 -0.332 0.000 1.037 126 T CA 0.764 62.707 62.100 -0.261 0.000 1.143 126 T CB -0.106 68.496 68.868 -0.444 0.000 0.866 126 T HN 0.033 nan 8.240 nan 0.000 0.431 127 F N 1.274 121.264 119.950 0.068 0.000 2.749 127 F HA 0.336 4.969 4.527 0.178 0.000 0.300 127 F C 0.903 176.663 175.800 -0.067 0.000 1.103 127 F CA -0.629 57.379 58.000 0.013 0.000 1.342 127 F CB -0.922 38.066 39.000 -0.020 0.000 1.098 127 F HN 0.106 nan 8.300 nan 0.000 0.586 128 N N -0.167 118.588 118.700 0.091 0.000 2.721 128 N HA -0.166 4.676 4.740 0.170 0.000 0.249 128 N C -0.214 175.322 175.510 0.043 0.000 1.072 128 N CA 0.350 53.448 53.050 0.080 0.000 0.710 128 N CB -1.455 37.069 38.487 0.061 0.000 0.993 128 N HN 0.165 nan 8.380 nan 0.000 0.547 129 V N -1.896 118.004 119.914 -0.024 0.000 2.901 129 V HA 0.148 4.370 4.120 0.170 0.000 0.307 129 V C -0.671 175.455 176.094 0.053 0.000 1.084 129 V CA -0.603 61.636 62.300 -0.101 0.000 1.184 129 V CB 0.905 32.576 31.823 -0.253 0.000 0.941 129 V HN 0.012 nan 8.190 nan 0.000 0.493 130 P HA 0.218 nan 4.420 nan 0.000 0.225 130 P C 0.303 177.680 177.300 0.129 0.000 1.156 130 P CA 1.547 64.672 63.100 0.041 0.000 0.787 130 P CB 0.367 32.023 31.700 -0.072 0.000 0.802 131 A N -0.744 122.119 122.820 0.071 0.000 2.608 131 A HA 0.746 5.168 4.320 0.170 0.000 0.292 131 A C -1.033 176.580 177.584 0.048 0.000 1.066 131 A CA -0.589 51.533 52.037 0.143 0.000 0.676 131 A CB 1.015 19.936 19.000 -0.131 0.000 1.277 131 A HN 0.083 nan 8.150 nan 0.000 0.413 132 M N -0.251 119.536 119.600 0.311 0.000 2.813 132 M HA 0.898 5.480 4.480 0.170 0.000 0.270 132 M C -1.330 175.348 176.300 0.631 0.000 1.267 132 M CA -0.564 54.943 55.300 0.344 0.000 0.822 132 M CB 1.485 33.984 32.600 -0.168 0.000 1.671 132 M HN 1.169 nan 8.290 nan 0.000 0.468 133 Y N -0.320 120.188 120.300 0.347 0.000 2.558 133 Y HA 0.773 5.424 4.550 0.169 0.000 0.333 133 Y C -2.170 173.798 175.900 0.113 0.000 1.125 133 Y CA -0.880 57.342 58.100 0.203 0.000 1.039 133 Y CB 2.099 40.638 38.460 0.132 0.000 1.331 133 Y HN 0.755 nan 8.280 nan 0.000 0.456 134 V N 4.466 124.195 119.914 -0.308 0.000 2.487 134 V HA 0.903 5.125 4.120 0.170 0.000 0.298 134 V C -0.479 175.507 176.094 -0.180 0.000 1.028 134 V CA -0.396 61.823 62.300 -0.136 0.000 0.860 134 V CB 1.127 32.890 31.823 -0.099 0.000 0.991 134 V HN 0.893 nan 8.190 nan 0.000 0.427 135 A N 5.031 127.874 122.820 0.039 0.000 2.356 135 A HA 0.884 5.306 4.320 0.170 0.000 0.323 135 A C -0.536 177.051 177.584 0.005 0.000 1.119 135 A CA -0.775 51.309 52.037 0.078 0.000 0.790 135 A CB 0.959 20.051 19.000 0.153 0.000 1.273 135 A HN 0.786 nan 8.150 nan 0.000 0.452 136 I N 2.006 122.564 120.570 -0.021 0.000 2.556 136 I HA -0.027 4.245 4.170 0.170 0.000 0.284 136 I C 1.437 177.498 176.117 -0.093 0.000 1.114 136 I CA 0.097 61.362 61.300 -0.058 0.000 1.418 136 I CB 0.892 38.851 38.000 -0.069 0.000 1.394 136 I HN 0.901 nan 8.210 nan 0.000 0.552 137 Q N 4.786 124.541 119.800 -0.076 0.000 2.045 137 Q HA -0.264 4.178 4.340 0.170 0.000 0.206 137 Q C 2.288 178.227 176.000 -0.101 0.000 0.991 137 Q CA 2.352 58.114 55.803 -0.068 0.000 0.851 137 Q CB -0.231 28.488 28.738 -0.031 0.000 0.911 137 Q HN 0.910 nan 8.270 nan 0.000 0.418 138 A N 0.164 122.919 122.820 -0.109 0.000 1.972 138 A HA -0.153 4.269 4.320 0.170 0.000 0.219 138 A C 2.340 179.815 177.584 -0.182 0.000 1.169 138 A CA 1.466 53.436 52.037 -0.112 0.000 0.635 138 A CB -0.696 18.247 19.000 -0.094 0.000 0.810 138 A HN 0.233 nan 8.150 nan 0.000 0.446 139 V N 0.174 119.939 119.914 -0.248 0.000 2.295 139 V HA -0.261 3.961 4.120 0.170 0.000 0.246 139 V C 2.546 178.203 176.094 -0.727 0.000 1.049 139 V CA 1.917 63.941 62.300 -0.460 0.000 1.024 139 V CB -0.817 30.752 31.823 -0.423 0.000 0.648 139 V HN 0.585 nan 8.190 nan 0.000 0.447 140 L N -0.143 120.791 121.223 -0.482 0.000 2.042 140 L HA -0.179 4.263 4.340 0.170 0.000 0.210 140 L C 2.649 179.398 176.870 -0.202 0.000 1.076 140 L CA 1.719 56.350 54.840 -0.348 0.000 0.749 140 L CB -0.751 41.199 42.059 -0.181 0.000 0.893 140 L HN 0.306 nan 8.230 nan 0.000 0.432 141 S N 0.123 115.735 115.700 -0.147 0.000 2.370 141 S HA -0.197 4.375 4.470 0.170 0.000 0.226 141 S C 1.884 176.449 174.600 -0.059 0.000 1.033 141 S CA 1.354 59.514 58.200 -0.068 0.000 1.011 141 S CB -0.359 62.813 63.200 -0.047 0.000 0.852 141 S HN 0.245 nan 8.310 nan 0.000 0.457 142 L N 0.827 121.980 121.223 -0.117 0.000 2.012 142 L HA -0.124 4.318 4.340 0.170 0.000 0.210 142 L C 2.011 178.917 176.870 0.060 0.000 1.073 142 L CA 1.785 56.594 54.840 -0.052 0.000 0.748 142 L CB -0.741 41.266 42.059 -0.087 0.000 0.891 142 L HN 0.254 nan 8.230 nan 0.000 0.431 143 Y N -0.153 120.106 120.300 -0.069 0.000 2.207 143 Y HA -0.142 4.508 4.550 0.167 0.000 0.287 143 Y C 2.593 178.453 175.900 -0.067 0.000 1.156 143 Y CA 0.589 58.638 58.100 -0.086 0.000 1.182 143 Y CB -1.623 36.761 38.460 -0.126 0.000 0.979 143 Y HN 0.315 nan 8.280 nan 0.000 0.521 144 A N -0.428 122.451 122.820 0.098 0.000 2.067 144 A HA -0.113 4.309 4.320 0.170 0.000 0.219 144 A C 2.274 179.887 177.584 0.050 0.000 1.158 144 A CA 1.566 53.637 52.037 0.057 0.000 0.661 144 A CB -0.810 18.219 19.000 0.048 0.000 0.801 144 A HN 0.424 nan 8.150 nan 0.000 0.452 145 S N -1.822 113.907 115.700 0.049 0.000 2.575 145 S HA 0.384 4.956 4.470 0.170 0.000 0.215 145 S C 1.277 175.898 174.600 0.036 0.000 0.966 145 S CA 0.973 59.197 58.200 0.040 0.000 0.911 145 S CB -0.380 62.841 63.200 0.035 0.000 0.780 145 S HN 1.876 nan 8.310 nan 0.000 0.514 146 G N 1.034 109.856 108.800 0.037 0.000 2.137 146 G HA2 -0.238 3.824 3.960 0.170 0.000 0.237 146 G HA3 -0.238 3.824 3.960 0.170 0.000 0.237 146 G C -0.039 174.870 174.900 0.015 0.000 1.002 146 G CA -0.018 45.091 45.100 0.016 0.000 0.702 146 G HN 0.630 nan 8.290 nan 0.000 0.515 147 R N -1.030 119.497 120.500 0.045 0.000 2.803 147 R HA 0.688 5.130 4.340 0.170 0.000 0.276 147 R C 1.211 177.564 176.300 0.088 0.000 0.978 147 R CA -0.113 56.013 56.100 0.045 0.000 0.939 147 R CB 1.325 31.653 30.300 0.046 0.000 1.179 147 R HN 0.276 nan 8.270 nan 0.000 0.472 148 T N -3.449 111.128 114.554 0.038 0.000 3.003 148 T HA 0.146 4.598 4.350 0.170 0.000 0.261 148 T C 0.421 175.132 174.700 0.020 0.000 1.003 148 T CA 0.023 62.154 62.100 0.051 0.000 0.917 148 T CB 0.548 69.382 68.868 -0.056 0.000 1.084 148 T HN 0.377 nan 8.240 nan 0.000 0.522 149 T N 1.240 115.804 114.554 0.015 0.000 2.848 149 T HA 0.741 5.193 4.350 0.170 0.000 0.285 149 T C -0.101 174.634 174.700 0.058 0.000 0.995 149 T CA -0.187 61.941 62.100 0.046 0.000 0.970 149 T CB 1.584 70.481 68.868 0.048 0.000 0.976 149 T HN 0.708 nan 8.240 nan 0.000 0.441 150 G N 1.492 110.329 108.800 0.062 0.000 2.324 150 G HA2 0.451 4.513 3.960 0.170 0.000 0.293 150 G HA3 0.451 4.513 3.960 0.170 0.000 0.293 150 G C -2.172 172.737 174.900 0.016 0.000 1.297 150 G CA -0.795 44.329 45.100 0.040 0.000 0.853 150 G HN 0.847 nan 8.290 nan 0.000 0.535 151 I N 0.483 121.053 120.570 -0.000 0.000 2.466 151 I HA 0.667 4.939 4.170 0.170 0.000 0.289 151 I C -0.783 175.326 176.117 -0.014 0.000 1.026 151 I CA -1.035 60.251 61.300 -0.022 0.000 1.078 151 I CB 1.716 39.685 38.000 -0.052 0.000 1.249 151 I HN 0.369 nan 8.210 nan 0.000 0.429 152 V N 7.716 127.617 119.914 -0.022 0.000 2.481 152 V HA 0.335 4.557 4.120 0.170 0.000 0.286 152 V C -0.289 175.800 176.094 -0.008 0.000 1.042 152 V CA -0.644 61.646 62.300 -0.017 0.000 0.928 152 V CB 1.624 33.426 31.823 -0.035 0.000 0.986 152 V HN 0.557 nan 8.190 nan 0.000 0.462 153 L N 4.489 125.712 121.223 0.001 0.000 2.276 153 L HA 0.612 5.054 4.340 0.170 0.000 0.286 153 L C -0.669 176.202 176.870 0.002 0.000 1.024 153 L CA 0.192 55.032 54.840 0.000 0.000 0.826 153 L CB 1.103 43.162 42.059 0.000 0.000 1.211 153 L HN 0.652 nan 8.230 nan 0.000 0.422 154 D N 2.785 123.192 120.400 0.013 0.000 2.344 154 D HA 0.479 5.221 4.640 0.170 0.000 0.239 154 D C -1.346 174.959 176.300 0.007 0.000 1.064 154 D CA 0.107 54.116 54.000 0.014 0.000 0.829 154 D CB 1.635 42.452 40.800 0.029 0.000 1.129 154 D HN 0.412 nan 8.370 nan 0.000 0.506 155 S N 2.403 118.094 115.700 -0.014 0.000 2.733 155 S HA 0.739 5.311 4.470 0.170 0.000 0.294 155 S C 0.062 174.642 174.600 -0.033 0.000 1.149 155 S CA -0.403 57.778 58.200 -0.032 0.000 1.034 155 S CB 0.789 63.965 63.200 -0.039 0.000 1.015 155 S HN 0.509 nan 8.310 nan 0.000 0.486 156 G N 2.539 111.316 108.800 -0.038 0.000 3.310 156 G HA2 0.272 4.334 3.960 0.170 0.000 0.176 156 G HA3 0.272 4.334 3.960 0.170 0.000 0.176 156 G C 0.121 174.990 174.900 -0.051 0.000 1.307 156 G CA -0.072 45.002 45.100 -0.044 0.000 0.935 156 G HN 0.612 nan 8.290 nan 0.000 0.628 157 D N -1.498 118.867 120.400 -0.058 0.000 2.301 157 D HA 0.161 4.903 4.640 0.170 0.000 0.206 157 D C 2.038 178.282 176.300 -0.093 0.000 0.979 157 D CA 1.358 55.316 54.000 -0.071 0.000 0.874 157 D CB 0.160 40.917 40.800 -0.073 0.000 0.968 157 D HN 0.360 nan 8.370 nan 0.000 0.510 158 G N -0.733 108.012 108.800 -0.092 0.000 2.727 158 G HA2 0.327 4.389 3.960 0.170 0.000 0.207 158 G HA3 0.327 4.389 3.960 0.170 0.000 0.207 158 G C -0.192 174.645 174.900 -0.106 0.000 1.060 158 G CA 0.136 45.171 45.100 -0.108 0.000 0.814 158 G HN 0.181 nan 8.290 nan 0.000 0.576 159 V N 0.127 119.979 119.914 -0.103 0.000 3.120 159 V HA 0.707 4.929 4.120 0.170 0.000 0.303 159 V C -1.510 174.479 176.094 -0.175 0.000 1.238 159 V CA -0.400 61.803 62.300 -0.163 0.000 1.008 159 V CB 2.393 34.117 31.823 -0.164 0.000 1.064 159 V HN 0.035 nan 8.190 nan 0.000 0.434 160 T N 3.872 118.263 114.554 -0.272 0.000 2.824 160 T HA 0.699 5.151 4.350 0.170 0.000 0.282 160 T C -1.311 173.182 174.700 -0.346 0.000 0.993 160 T CA -0.221 61.750 62.100 -0.215 0.000 0.967 160 T CB 0.958 69.724 68.868 -0.171 0.000 0.960 160 T HN 0.801 nan 8.240 nan 0.000 0.441 161 H N 1.365 120.398 119.070 -0.061 0.000 2.690 161 H HA 0.471 5.129 4.556 0.169 0.000 0.368 161 H C -0.193 175.098 175.328 -0.062 0.000 1.150 161 H CA -0.937 55.075 56.048 -0.060 0.000 1.174 161 H CB 1.310 31.041 29.762 -0.052 0.000 1.684 161 H HN 0.402 nan 8.280 nan 0.000 0.538 162 N N 1.760 120.504 118.700 0.073 0.000 2.419 162 N HA 0.296 5.138 4.740 0.170 0.000 0.277 162 N C -1.181 174.327 175.510 -0.003 0.000 1.006 162 N CA -0.384 52.673 53.050 0.012 0.000 0.923 162 N CB 2.564 41.035 38.487 -0.027 0.000 1.140 162 N HN 0.141 nan 8.380 nan 0.000 0.488 163 V N 3.790 123.688 119.914 -0.027 0.000 2.398 163 V HA 0.313 4.535 4.120 0.170 0.000 0.282 163 V C -2.304 173.756 176.094 -0.056 0.000 1.014 163 V CA -1.514 60.754 62.300 -0.054 0.000 0.838 163 V CB 1.823 33.603 31.823 -0.071 0.000 1.018 163 V HN 0.531 nan 8.190 nan 0.000 0.432 164 P HA 0.570 nan 4.420 nan 0.000 0.284 164 P C -0.845 176.450 177.300 -0.008 0.000 1.253 164 P CA -0.250 62.819 63.100 -0.051 0.000 0.800 164 P CB 1.668 33.313 31.700 -0.091 0.000 0.961 165 I N 3.171 123.763 120.570 0.037 0.000 2.569 165 I HA 0.364 4.636 4.170 0.170 0.000 0.290 165 I C -1.019 175.204 176.117 0.176 0.000 1.088 165 I CA -0.902 60.447 61.300 0.081 0.000 1.047 165 I CB 2.171 40.181 38.000 0.017 0.000 1.237 165 I HN 0.283 nan 8.210 nan 0.000 0.421 166 Y N 4.965 125.308 120.300 0.071 0.000 2.373 166 Y HA 0.321 4.974 4.550 0.171 0.000 0.336 166 Y C 0.233 176.209 175.900 0.128 0.000 0.979 166 Y CA -0.858 57.292 58.100 0.083 0.000 1.080 166 Y CB 1.313 39.821 38.460 0.079 0.000 1.190 166 Y HN 0.719 nan 8.280 nan 0.000 0.446 167 E N 4.196 124.147 120.200 -0.416 0.000 2.328 167 E HA -0.286 4.166 4.350 0.170 0.000 0.233 167 E C 1.001 177.545 176.600 -0.092 0.000 1.219 167 E CA 1.035 57.257 56.400 -0.297 0.000 0.717 167 E CB -1.349 28.115 29.700 -0.393 0.000 1.210 167 E HN 1.251 nan 8.360 nan 0.000 0.381 168 G N -1.344 107.405 108.800 -0.086 0.000 2.194 168 G HA2 -0.327 3.735 3.960 0.170 0.000 0.236 168 G HA3 -0.327 3.735 3.960 0.170 0.000 0.236 168 G C -0.282 174.403 174.900 -0.358 0.000 0.987 168 G CA 0.256 45.251 45.100 -0.176 0.000 0.635 168 G HN 0.270 nan 8.290 nan 0.000 0.520 169 Y N 1.075 121.441 120.300 0.109 0.000 2.376 169 Y HA 0.726 5.379 4.550 0.172 0.000 0.340 169 Y C 0.702 176.644 175.900 0.070 0.000 0.965 169 Y CA -0.572 57.584 58.100 0.093 0.000 1.078 169 Y CB 1.785 40.304 38.460 0.098 0.000 1.193 169 Y HN 0.471 nan 8.280 nan 0.000 0.452 170 A N 3.540 126.461 122.820 0.169 0.000 2.466 170 A HA 0.398 4.820 4.320 0.170 0.000 0.238 170 A C -0.501 177.148 177.584 0.110 0.000 1.074 170 A CA -0.190 51.898 52.037 0.085 0.000 0.774 170 A CB 0.011 19.023 19.000 0.021 0.000 1.015 170 A HN 0.822 nan 8.150 nan 0.000 0.498 171 L N 3.502 124.753 121.223 0.047 0.000 2.360 171 L HA 0.267 4.709 4.340 0.170 0.000 0.265 171 L C -1.634 175.203 176.870 -0.054 0.000 1.066 171 L CA -1.575 53.286 54.840 0.035 0.000 0.929 171 L CB 1.467 43.519 42.059 -0.011 0.000 1.306 171 L HN 0.547 nan 8.230 nan 0.000 0.434 172 P HA -0.198 nan 4.420 nan 0.000 0.218 172 P C 1.424 178.709 177.300 -0.025 0.000 1.149 172 P CA 1.268 64.365 63.100 -0.006 0.000 0.817 172 P CB -0.134 31.585 31.700 0.031 0.000 0.785 173 H N -0.291 118.771 119.070 -0.013 0.000 2.518 173 H HA 0.106 4.764 4.556 0.170 0.000 0.289 173 H C 1.083 176.395 175.328 -0.026 0.000 1.051 173 H CA 1.535 57.571 56.048 -0.020 0.000 1.280 173 H CB -0.494 29.253 29.762 -0.024 0.000 1.380 173 H HN 0.092 nan 8.280 nan 0.000 0.566 174 A N 1.109 123.535 122.820 -0.658 0.000 2.431 174 A HA 0.306 4.728 4.320 0.170 0.000 0.239 174 A C 0.957 178.400 177.584 -0.234 0.000 1.230 174 A CA -0.548 51.188 52.037 -0.502 0.000 0.928 174 A CB 0.049 18.658 19.000 -0.652 0.000 1.006 174 A HN 0.223 nan 8.150 nan 0.000 0.520 175 I N 2.136 122.609 120.570 -0.162 0.000 2.618 175 I HA 0.059 4.331 4.170 0.170 0.000 0.284 175 I C -0.013 176.085 176.117 -0.032 0.000 1.146 175 I CA 0.512 61.766 61.300 -0.076 0.000 1.425 175 I CB 0.628 38.595 38.000 -0.055 0.000 1.383 175 I HN 0.236 nan 8.210 nan 0.000 0.562 176 M N 6.902 126.499 119.600 -0.004 0.000 2.528 176 M HA 0.508 5.090 4.480 0.170 0.000 0.321 176 M C -0.453 175.873 176.300 0.043 0.000 1.153 176 M CA -0.512 54.788 55.300 -0.001 0.000 0.951 176 M CB 1.900 34.475 32.600 -0.042 0.000 1.705 176 M HN 0.536 nan 8.290 nan 0.000 0.451 177 R N 1.997 122.488 120.500 -0.015 0.000 2.621 177 R HA 0.745 5.187 4.340 0.170 0.000 0.292 177 R C -2.093 174.104 176.300 -0.171 0.000 0.969 177 R CA -0.747 55.269 56.100 -0.141 0.000 0.887 177 R CB 2.019 32.268 30.300 -0.086 0.000 1.180 177 R HN 0.630 nan 8.270 nan 0.000 0.450 178 L N 3.715 124.792 121.223 -0.243 0.000 2.372 178 L HA 0.403 4.845 4.340 0.170 0.000 0.274 178 L C -1.170 175.576 176.870 -0.206 0.000 0.988 178 L CA -0.247 54.480 54.840 -0.188 0.000 0.833 178 L CB 1.920 43.876 42.059 -0.172 0.000 1.236 178 L HN 0.595 nan 8.230 nan 0.000 0.410 179 D N 6.452 126.757 120.400 -0.158 0.000 2.845 179 D HA 0.257 4.999 4.640 0.170 0.000 0.235 179 D C -0.752 175.472 176.300 -0.127 0.000 1.158 179 D CA 0.650 54.565 54.000 -0.141 0.000 0.990 179 D CB 0.120 40.856 40.800 -0.106 0.000 1.094 179 D HN 0.423 nan 8.370 nan 0.000 0.486 180 L N 0.470 121.609 121.223 -0.139 0.000 2.516 180 L HA 0.627 5.069 4.340 0.170 0.000 0.267 180 L C -1.224 175.573 176.870 -0.122 0.000 0.957 180 L CA -0.251 54.513 54.840 -0.126 0.000 0.860 180 L CB 1.376 43.352 42.059 -0.137 0.000 1.265 180 L HN 0.180 nan 8.230 nan 0.000 0.403 181 A N 2.837 125.598 122.820 -0.097 0.000 3.865 181 A HA 0.649 5.071 4.320 0.170 0.000 0.284 181 A C 0.787 178.347 177.584 -0.041 0.000 1.105 181 A CA 0.173 52.166 52.037 -0.073 0.000 0.605 181 A CB -0.098 18.852 19.000 -0.083 0.000 1.594 181 A HN 0.741 nan 8.150 nan 0.000 0.741 182 G N -0.334 108.450 108.800 -0.026 0.000 2.440 182 G HA2 -0.204 3.858 3.960 0.170 0.000 0.218 182 G HA3 -0.204 3.858 3.960 0.170 0.000 0.218 182 G C 1.452 176.343 174.900 -0.015 0.000 1.154 182 G CA 1.504 46.605 45.100 0.001 0.000 0.767 182 G HN 0.753 nan 8.290 nan 0.000 0.552 183 R N 0.451 120.919 120.500 -0.053 0.000 2.092 183 R HA -0.069 4.373 4.340 0.170 0.000 0.231 183 R C 2.047 178.322 176.300 -0.042 0.000 1.119 183 R CA 1.589 57.649 56.100 -0.066 0.000 0.970 183 R CB -0.263 29.961 30.300 -0.128 0.000 0.864 183 R HN 0.314 nan 8.270 nan 0.000 0.440 184 D N 0.628 121.001 120.400 -0.044 0.000 2.144 184 D HA -0.180 4.562 4.640 0.170 0.000 0.199 184 D C 1.982 178.295 176.300 0.023 0.000 0.984 184 D CA 1.132 55.115 54.000 -0.028 0.000 0.834 184 D CB -0.027 40.737 40.800 -0.059 0.000 0.955 184 D HN 0.332 nan 8.370 nan 0.000 0.465 185 L N 0.809 122.052 121.223 0.033 0.000 2.056 185 L HA -0.123 4.319 4.340 0.170 0.000 0.207 185 L C 2.651 179.572 176.870 0.085 0.000 1.078 185 L CA 1.036 55.929 54.840 0.089 0.000 0.749 185 L CB -0.782 41.334 42.059 0.094 0.000 0.901 185 L HN -0.009 nan 8.230 nan 0.000 0.433 186 T N -0.778 113.797 114.554 0.035 0.000 2.708 186 T HA -0.181 4.271 4.350 0.170 0.000 0.266 186 T C 1.452 176.152 174.700 -0.001 0.000 1.037 186 T CA 1.558 63.653 62.100 -0.007 0.000 1.146 186 T CB -0.257 68.596 68.868 -0.025 0.000 0.865 186 T HN 0.293 nan 8.240 nan 0.000 0.435 187 D N 0.016 120.432 120.400 0.026 0.000 2.123 187 D HA -0.090 4.652 4.640 0.170 0.000 0.196 187 D C 1.697 178.059 176.300 0.103 0.000 0.992 187 D CA 0.940 54.967 54.000 0.045 0.000 0.833 187 D CB -0.389 40.432 40.800 0.035 0.000 0.954 187 D HN 0.382 nan 8.370 nan 0.000 0.455 188 Y N 0.986 121.270 120.300 -0.027 0.000 2.200 188 Y HA -0.109 4.542 4.550 0.169 0.000 0.290 188 Y C 2.087 177.968 175.900 -0.032 0.000 1.137 188 Y CA 0.743 58.831 58.100 -0.020 0.000 1.163 188 Y CB -0.621 37.834 38.460 -0.009 0.000 0.988 188 Y HN -0.070 nan 8.280 nan 0.000 0.518 189 L N 0.034 121.202 121.223 -0.091 0.000 2.083 189 L HA -0.219 4.223 4.340 0.170 0.000 0.209 189 L C 2.265 179.031 176.870 -0.173 0.000 1.083 189 L CA 1.822 56.533 54.840 -0.216 0.000 0.752 189 L CB -0.735 41.215 42.059 -0.182 0.000 0.899 189 L HN 0.292 nan 8.230 nan 0.000 0.433 190 M N -0.759 118.778 119.600 -0.106 0.000 2.080 190 M HA -0.282 4.300 4.480 0.170 0.000 0.260 190 M C 2.339 178.668 176.300 0.049 0.000 1.068 190 M CA 2.139 57.419 55.300 -0.033 0.000 1.109 190 M CB -0.458 32.155 32.600 0.021 0.000 1.342 190 M HN 0.223 nan 8.290 nan 0.000 0.405 191 K N 1.083 121.497 120.400 0.023 0.000 2.026 191 K HA -0.142 4.280 4.320 0.170 0.000 0.208 191 K C 1.719 178.315 176.600 -0.008 0.000 1.048 191 K CA 1.415 57.724 56.287 0.036 0.000 0.929 191 K CB -0.171 32.372 32.500 0.072 0.000 0.713 191 K HN 0.267 nan 8.250 nan 0.000 0.439 192 I N 1.336 121.834 120.570 -0.119 0.000 2.163 192 I HA -0.323 3.949 4.170 0.170 0.000 0.243 192 I C 2.209 178.305 176.117 -0.034 0.000 1.085 192 I CA 1.284 62.490 61.300 -0.156 0.000 1.347 192 I CB -0.180 37.616 38.000 -0.340 0.000 1.044 192 I HN 0.209 nan 8.210 nan 0.000 0.408 193 L N -0.473 120.762 121.223 0.019 0.000 2.109 193 L HA -0.129 4.313 4.340 0.170 0.000 0.207 193 L C 2.571 179.611 176.870 0.285 0.000 1.086 193 L CA 1.145 56.089 54.840 0.173 0.000 0.760 193 L CB -0.882 41.292 42.059 0.191 0.000 0.910 193 L HN 0.218 nan 8.230 nan 0.000 0.437 194 T N -0.454 114.238 114.554 0.231 0.000 2.746 194 T HA -0.198 4.254 4.350 0.170 0.000 0.267 194 T C 1.722 176.467 174.700 0.075 0.000 1.039 194 T CA 1.381 63.569 62.100 0.147 0.000 1.142 194 T CB -0.140 68.799 68.868 0.118 0.000 0.866 194 T HN 0.386 nan 8.240 nan 0.000 0.444 195 E N 0.508 120.742 120.200 0.057 0.000 2.150 195 E HA -0.028 4.424 4.350 0.170 0.000 0.193 195 E C 2.311 178.925 176.600 0.023 0.000 0.985 195 E CA 0.575 56.989 56.400 0.024 0.000 0.814 195 E CB -0.048 29.656 29.700 0.007 0.000 0.752 195 E HN 0.304 nan 8.360 nan 0.000 0.466 196 R N -0.659 119.880 120.500 0.065 0.000 2.323 196 R HA -0.012 4.430 4.340 0.170 0.000 0.198 196 R C 0.857 177.150 176.300 -0.012 0.000 0.988 196 R CA 0.604 56.750 56.100 0.076 0.000 1.041 196 R CB 0.358 30.767 30.300 0.180 0.000 0.926 196 R HN 0.279 nan 8.270 nan 0.000 0.476 197 G N -0.506 108.262 108.800 -0.053 0.000 2.148 197 G HA2 -0.246 3.816 3.960 0.170 0.000 0.203 197 G HA3 -0.246 3.816 3.960 0.170 0.000 0.203 197 G C -0.496 174.184 174.900 -0.367 0.000 0.993 197 G CA -0.565 44.404 45.100 -0.217 0.000 0.661 197 G HN 0.295 nan 8.290 nan 0.000 0.518 198 Y N 1.522 121.785 120.300 -0.062 0.000 2.587 198 Y HA 0.642 5.295 4.550 0.171 0.000 0.328 198 Y C 0.798 176.479 175.900 -0.365 0.000 0.980 198 Y CA -0.451 57.532 58.100 -0.195 0.000 1.272 198 Y CB 1.623 40.047 38.460 -0.061 0.000 1.094 198 Y HN 0.112 nan 8.280 nan 0.000 0.503 199 S N 4.301 119.833 115.700 -0.280 0.000 2.465 199 S HA 0.377 4.949 4.470 0.170 0.000 0.280 199 S C -0.966 173.384 174.600 -0.416 0.000 1.232 199 S CA -0.190 57.874 58.200 -0.225 0.000 1.066 199 S CB -0.443 62.670 63.200 -0.144 0.000 0.929 199 S HN 0.422 nan 8.310 nan 0.000 0.494 200 F N 4.566 124.542 119.950 0.043 0.000 2.500 200 F HA 0.479 5.109 4.527 0.171 0.000 0.349 200 F C 0.558 176.370 175.800 0.020 0.000 1.127 200 F CA -0.628 57.389 58.000 0.029 0.000 0.998 200 F CB 1.626 40.636 39.000 0.016 0.000 1.237 200 F HN 0.384 nan 8.300 nan 0.000 0.439 201 V N -0.418 119.594 119.914 0.163 0.000 3.177 201 V HA 0.009 4.231 4.120 0.170 0.000 0.220 201 V C 0.886 177.031 176.094 0.084 0.000 1.395 201 V CA 0.698 63.057 62.300 0.098 0.000 1.317 201 V CB 0.706 32.562 31.823 0.055 0.000 1.148 201 V HN 0.685 nan 8.190 nan 0.000 0.499 202 T N -0.636 113.966 114.554 0.080 0.000 2.788 202 T HA 0.122 4.574 4.350 0.170 0.000 0.287 202 T C 1.530 176.276 174.700 0.076 0.000 1.007 202 T CA 0.640 62.779 62.100 0.065 0.000 1.005 202 T CB 1.122 70.022 68.868 0.052 0.000 1.012 202 T HN 0.497 nan 8.240 nan 0.000 0.530 203 T N -1.055 113.536 114.554 0.062 0.000 2.788 203 T HA -0.078 4.374 4.350 0.170 0.000 0.268 203 T C 2.317 177.057 174.700 0.067 0.000 1.044 203 T CA 0.992 63.130 62.100 0.064 0.000 1.139 203 T CB -1.025 67.874 68.868 0.052 0.000 0.867 203 T HN 0.837 nan 8.240 nan 0.000 0.454 204 A N 1.879 124.738 122.820 0.065 0.000 1.902 204 A HA -0.082 4.340 4.320 0.170 0.000 0.217 204 A C 2.302 179.952 177.584 0.109 0.000 1.181 204 A CA 1.666 53.747 52.037 0.073 0.000 0.623 204 A CB -0.709 18.328 19.000 0.062 0.000 0.818 204 A HN 0.661 nan 8.150 nan 0.000 0.443 205 E N -0.829 119.458 120.200 0.144 0.000 2.106 205 E HA -0.179 4.273 4.350 0.170 0.000 0.192 205 E C 2.268 178.976 176.600 0.180 0.000 0.984 205 E CA 1.056 57.614 56.400 0.264 0.000 0.806 205 E CB -0.168 29.720 29.700 0.313 0.000 0.750 205 E HN 0.653 nan 8.360 nan 0.000 0.458 206 R N 1.083 121.647 120.500 0.105 0.000 2.096 206 R HA -0.198 4.244 4.340 0.170 0.000 0.235 206 R C 2.335 178.637 176.300 0.003 0.000 1.127 206 R CA 1.953 58.075 56.100 0.037 0.000 0.968 206 R CB -0.241 30.088 30.300 0.048 0.000 0.861 206 R HN 0.181 nan 8.270 nan 0.000 0.440 207 E N 0.447 120.668 120.200 0.035 0.000 2.110 207 E HA -0.116 4.336 4.350 0.170 0.000 0.193 207 E C 2.023 178.627 176.600 0.006 0.000 0.988 207 E CA 1.620 58.036 56.400 0.027 0.000 0.804 207 E CB -0.800 28.928 29.700 0.048 0.000 0.745 207 E HN 0.325 nan 8.360 nan 0.000 0.458 208 I N 0.502 121.084 120.570 0.020 0.000 2.226 208 I HA -0.191 4.081 4.170 0.170 0.000 0.245 208 I C 2.727 178.713 176.117 -0.219 0.000 1.100 208 I CA 1.267 62.565 61.300 -0.003 0.000 1.374 208 I CB -0.646 37.432 38.000 0.131 0.000 1.057 208 I HN 0.505 nan 8.210 nan 0.000 0.413 209 V N 0.191 119.907 119.914 -0.329 0.000 2.548 209 V HA -0.205 4.017 4.120 0.170 0.000 0.249 209 V C 2.599 178.528 176.094 -0.275 0.000 1.055 209 V CA 1.999 64.018 62.300 -0.468 0.000 1.065 209 V CB -0.964 30.536 31.823 -0.538 0.000 0.681 209 V HN 0.455 nan 8.190 nan 0.000 0.462 210 R N 0.252 120.658 120.500 -0.157 0.000 2.105 210 R HA -0.243 4.199 4.340 0.170 0.000 0.239 210 R C 2.072 178.315 176.300 -0.095 0.000 1.135 210 R CA 2.266 58.309 56.100 -0.095 0.000 0.967 210 R CB -0.346 29.927 30.300 -0.046 0.000 0.861 210 R HN 0.591 nan 8.270 nan 0.000 0.442 211 D N -0.053 120.290 120.400 -0.095 0.000 2.097 211 D HA -0.117 4.625 4.640 0.170 0.000 0.197 211 D C 1.876 178.095 176.300 -0.136 0.000 0.984 211 D CA 1.337 55.307 54.000 -0.050 0.000 0.826 211 D CB 0.023 40.858 40.800 0.058 0.000 0.973 211 D HN 0.272 nan 8.370 nan 0.000 0.460 212 I N 0.393 120.730 120.570 -0.387 0.000 2.163 212 I HA -0.274 3.998 4.170 0.170 0.000 0.243 212 I C 2.519 178.505 176.117 -0.218 0.000 1.085 212 I CA 1.137 62.119 61.300 -0.530 0.000 1.347 212 I CB -0.400 37.160 38.000 -0.734 0.000 1.044 212 I HN 0.072 nan 8.210 nan 0.000 0.408 213 K N 1.375 121.678 120.400 -0.163 0.000 2.020 213 K HA -0.251 4.171 4.320 0.170 0.000 0.212 213 K C 1.932 178.545 176.600 0.021 0.000 1.050 213 K CA 2.018 58.288 56.287 -0.028 0.000 0.929 213 K CB -0.110 32.388 32.500 -0.004 0.000 0.714 213 K HN 0.377 nan 8.250 nan 0.000 0.443 214 E N -0.007 120.171 120.200 -0.037 0.000 2.150 214 E HA -0.143 4.309 4.350 0.170 0.000 0.193 214 E C 1.966 178.555 176.600 -0.018 0.000 0.985 214 E CA 1.068 57.429 56.400 -0.065 0.000 0.814 214 E CB 0.157 29.815 29.700 -0.069 0.000 0.752 214 E HN 0.314 nan 8.360 nan 0.000 0.466 215 K N -0.106 120.305 120.400 0.018 0.000 2.211 215 K HA 0.105 4.527 4.320 0.170 0.000 0.201 215 K C 1.722 178.374 176.600 0.087 0.000 1.052 215 K CA 0.543 56.868 56.287 0.062 0.000 0.973 215 K CB 0.460 33.033 32.500 0.122 0.000 0.766 215 K HN 0.064 nan 8.250 nan 0.000 0.466 216 L N -0.298 120.978 121.223 0.088 0.000 2.840 216 L HA 0.193 4.635 4.340 0.170 0.000 0.249 216 L C 0.392 177.390 176.870 0.214 0.000 1.119 216 L CA -0.391 54.527 54.840 0.130 0.000 0.930 216 L CB 0.879 42.986 42.059 0.080 0.000 1.295 216 L HN 0.060 nan 8.230 nan 0.000 0.534 217 C N 0.711 120.146 119.300 0.224 0.000 2.520 217 C HA 0.434 4.996 4.460 0.170 0.000 0.376 217 C C -0.026 175.256 174.990 0.488 0.000 1.268 217 C CA -0.349 58.845 59.018 0.294 0.000 2.414 217 C CB -0.068 27.845 27.740 0.289 0.000 2.521 217 C HN 0.401 nan 8.230 nan 0.000 0.618 218 Y N -1.526 118.930 120.300 0.260 0.000 2.656 218 Y HA 0.667 5.319 4.550 0.169 0.000 0.334 218 Y C -1.313 174.689 175.900 0.170 0.000 1.179 218 Y CA -1.309 56.940 58.100 0.248 0.000 1.050 218 Y CB 0.401 38.972 38.460 0.185 0.000 1.308 218 Y HN 0.281 nan 8.280 nan 0.000 0.456 219 V N 2.971 123.038 119.914 0.256 0.000 2.383 219 V HA 0.706 4.928 4.120 0.170 0.000 0.275 219 V C 0.490 176.676 176.094 0.154 0.000 1.036 219 V CA -0.287 62.075 62.300 0.103 0.000 0.889 219 V CB 0.701 32.606 31.823 0.137 0.000 0.985 219 V HN 1.026 nan 8.190 nan 0.000 0.459 220 A N 4.255 127.085 122.820 0.015 0.000 2.462 220 A HA 0.369 4.791 4.320 0.170 0.000 0.243 220 A C 0.945 178.485 177.584 -0.074 0.000 1.076 220 A CA -0.217 51.798 52.037 -0.035 0.000 0.773 220 A CB 0.264 19.128 19.000 -0.227 0.000 1.010 220 A HN 0.872 nan 8.150 nan 0.000 0.493 221 L N 0.972 122.156 121.223 -0.065 0.000 2.056 221 L HA 0.038 4.480 4.340 0.170 0.000 0.207 221 L C 0.491 177.287 176.870 -0.123 0.000 1.078 221 L CA 2.013 56.794 54.840 -0.098 0.000 0.749 221 L CB -0.063 41.956 42.059 -0.067 0.000 0.901 221 L HN 0.761 nan 8.230 nan 0.000 0.433 222 D N -1.665 118.671 120.400 -0.107 0.000 2.473 222 D HA 0.016 4.758 4.640 0.170 0.000 0.253 222 D C 0.589 176.848 176.300 -0.069 0.000 1.233 222 D CA -0.451 53.499 54.000 -0.083 0.000 0.908 222 D CB 0.988 41.740 40.800 -0.079 0.000 1.170 222 D HN 0.069 nan 8.370 nan 0.000 0.558 223 F N 3.914 123.780 119.950 -0.140 0.000 2.134 223 F HA -0.102 4.527 4.527 0.170 0.000 0.299 223 F C 1.815 177.609 175.800 -0.010 0.000 1.097 223 F CA 1.630 59.588 58.000 -0.071 0.000 1.264 223 F CB 0.306 39.308 39.000 0.004 0.000 1.001 223 F HN 0.445 nan 8.300 nan 0.000 0.479 224 E N -0.109 120.066 120.200 -0.042 0.000 2.051 224 E HA -0.229 4.223 4.350 0.170 0.000 0.192 224 E C 1.920 178.426 176.600 -0.156 0.000 0.991 224 E CA 1.274 57.610 56.400 -0.107 0.000 0.799 224 E CB -0.281 29.424 29.700 0.009 0.000 0.748 224 E HN 0.404 nan 8.360 nan 0.000 0.449 225 N N 0.865 119.485 118.700 -0.132 0.000 2.120 225 N HA -0.179 4.663 4.740 0.170 0.000 0.188 225 N C 1.750 177.147 175.510 -0.188 0.000 1.024 225 N CA 1.015 53.987 53.050 -0.129 0.000 0.852 225 N CB -0.225 38.198 38.487 -0.106 0.000 1.003 225 N HN 0.115 nan 8.380 nan 0.000 0.424 226 E N 0.300 120.310 120.200 -0.317 0.000 2.072 226 E HA -0.007 4.445 4.350 0.170 0.000 0.191 226 E C 1.858 178.275 176.600 -0.306 0.000 0.985 226 E CA 0.793 56.894 56.400 -0.499 0.000 0.801 226 E CB -0.055 28.999 29.700 -1.078 0.000 0.750 226 E HN 0.152 nan 8.360 nan 0.000 0.452 227 M N -0.133 119.315 119.600 -0.254 0.000 2.108 227 M HA -0.125 4.457 4.480 0.170 0.000 0.261 227 M C 2.297 178.574 176.300 -0.038 0.000 1.066 227 M CA 1.672 56.929 55.300 -0.072 0.000 1.107 227 M CB -1.197 31.247 32.600 -0.260 0.000 1.356 227 M HN 0.236 nan 8.290 nan 0.000 0.406 228 A N -0.290 122.484 122.820 -0.077 0.000 1.902 228 A HA -0.138 4.284 4.320 0.170 0.000 0.217 228 A C 2.313 179.882 177.584 -0.025 0.000 1.181 228 A CA 2.244 54.255 52.037 -0.045 0.000 0.623 228 A CB -1.096 17.873 19.000 -0.051 0.000 0.818 228 A HN 0.485 nan 8.150 nan 0.000 0.443 229 T N 0.379 114.911 114.554 -0.036 0.000 2.674 229 T HA -0.058 4.394 4.350 0.170 0.000 0.265 229 T C 2.209 176.927 174.700 0.029 0.000 1.039 229 T CA 1.738 63.829 62.100 -0.014 0.000 1.150 229 T CB -0.485 68.361 68.868 -0.037 0.000 0.864 229 T HN 0.600 nan 8.240 nan 0.000 0.427 230 A N 1.154 124.022 122.820 0.079 0.000 2.019 230 A HA 0.230 4.652 4.320 0.170 0.000 0.219 230 A C 2.495 180.113 177.584 0.057 0.000 1.164 230 A CA 1.608 53.715 52.037 0.116 0.000 0.644 230 A CB -0.799 18.336 19.000 0.225 0.000 0.805 230 A HN 0.509 nan 8.150 nan 0.000 0.449 231 A N -0.224 122.616 122.820 0.034 0.000 2.119 231 A HA 0.113 4.535 4.320 0.170 0.000 0.216 231 A C 2.063 179.653 177.584 0.011 0.000 1.152 231 A CA 1.739 53.784 52.037 0.014 0.000 0.708 231 A CB -0.368 18.633 19.000 0.002 0.000 0.805 231 A HN 0.995 nan 8.150 nan 0.000 0.460 232 S N -2.319 113.388 115.700 0.012 0.000 2.666 232 S HA 0.433 5.005 4.470 0.170 0.000 0.239 232 S C 0.239 174.845 174.600 0.010 0.000 1.031 232 S CA 0.483 58.687 58.200 0.007 0.000 1.015 232 S CB -0.121 63.079 63.200 0.000 0.000 0.981 232 S HN 0.793 nan 8.310 nan 0.000 0.547 233 S N 0.804 116.515 115.700 0.018 0.000 2.567 233 S HA 0.492 5.064 4.470 0.170 0.000 0.270 233 S C 0.062 174.680 174.600 0.030 0.000 1.152 233 S CA 0.123 58.334 58.200 0.019 0.000 0.835 233 S CB 1.073 64.281 63.200 0.014 0.000 1.115 233 S HN 0.512 nan 8.310 nan 0.000 0.459 234 S N 1.369 117.086 115.700 0.028 0.000 2.634 234 S HA 0.098 4.670 4.470 0.170 0.000 0.221 234 S C 1.548 176.173 174.600 0.040 0.000 0.952 234 S CA 0.560 58.781 58.200 0.035 0.000 0.930 234 S CB -0.408 62.809 63.200 0.029 0.000 0.780 234 S HN 1.103 nan 8.310 nan 0.000 0.498 235 S N 1.820 117.542 115.700 0.037 0.000 2.447 235 S HA 0.121 4.693 4.470 0.170 0.000 0.233 235 S C 1.415 176.043 174.600 0.047 0.000 1.006 235 S CA 0.334 58.552 58.200 0.031 0.000 0.957 235 S CB -0.717 62.493 63.200 0.017 0.000 0.773 235 S HN 0.598 nan 8.310 nan 0.000 0.507 236 L N 0.812 122.086 121.223 0.084 0.000 2.607 236 L HA 0.320 4.762 4.340 0.170 0.000 0.228 236 L C 0.393 177.351 176.870 0.146 0.000 1.123 236 L CA -0.020 54.905 54.840 0.142 0.000 0.890 236 L CB -0.248 41.962 42.059 0.253 0.000 1.103 236 L HN 0.283 nan 8.230 nan 0.000 0.468 237 E N 1.584 121.842 120.200 0.096 0.000 2.338 237 E HA 0.232 4.684 4.350 0.170 0.000 0.272 237 E C -0.336 176.309 176.600 0.074 0.000 1.029 237 E CA 0.034 56.482 56.400 0.081 0.000 0.872 237 E CB 0.901 30.636 29.700 0.057 0.000 1.015 237 E HN -0.029 nan 8.360 nan 0.000 0.417 238 K N 1.305 121.750 120.400 0.076 0.000 2.426 238 K HA 0.484 4.906 4.320 0.170 0.000 0.251 238 K C -0.858 175.784 176.600 0.069 0.000 0.941 238 K CA -0.753 55.578 56.287 0.073 0.000 0.808 238 K CB 2.308 34.864 32.500 0.092 0.000 1.265 238 K HN 0.325 nan 8.250 nan 0.000 0.432 239 S N 0.708 116.452 115.700 0.074 0.000 2.607 239 S HA 0.608 5.180 4.470 0.170 0.000 0.303 239 S C -1.490 173.193 174.600 0.138 0.000 1.086 239 S CA -0.684 57.565 58.200 0.081 0.000 0.995 239 S CB 1.171 64.402 63.200 0.052 0.000 1.084 239 S HN 0.554 nan 8.310 nan 0.000 0.507 240 Y N 1.043 121.331 120.300 -0.021 0.000 2.401 240 Y HA 0.327 4.978 4.550 0.169 0.000 0.330 240 Y C -0.772 175.121 175.900 -0.012 0.000 1.071 240 Y CA -0.459 57.630 58.100 -0.019 0.000 1.049 240 Y CB 1.132 39.571 38.460 -0.036 0.000 1.239 240 Y HN 0.704 nan 8.280 nan 0.000 0.437 241 E N 6.696 126.727 120.200 -0.281 0.000 2.194 241 E HA 0.340 4.792 4.350 0.170 0.000 0.284 241 E C -1.031 175.500 176.600 -0.114 0.000 1.035 241 E CA -0.373 55.939 56.400 -0.146 0.000 0.836 241 E CB 0.651 30.257 29.700 -0.156 0.000 1.070 241 E HN 0.711 nan 8.360 nan 0.000 0.401 242 L N 5.776 127.068 121.223 0.115 0.000 2.453 242 L HA 0.194 4.636 4.340 0.170 0.000 0.261 242 L C -1.490 175.445 176.870 0.108 0.000 1.179 242 L CA -1.724 53.240 54.840 0.207 0.000 0.813 242 L CB 0.246 42.454 42.059 0.249 0.000 1.110 242 L HN 0.515 nan 8.230 nan 0.000 0.466 243 P HA -0.188 nan 4.420 nan 0.000 0.217 243 P C 0.523 177.858 177.300 0.057 0.000 1.148 243 P CA 1.175 64.321 63.100 0.076 0.000 0.828 243 P CB -0.018 31.737 31.700 0.092 0.000 0.783 244 D N -2.204 118.237 120.400 0.067 0.000 2.349 244 D HA 0.076 4.818 4.640 0.170 0.000 0.224 244 D C 1.455 177.781 176.300 0.043 0.000 1.029 244 D CA 0.632 54.660 54.000 0.046 0.000 0.879 244 D CB -0.964 39.860 40.800 0.041 0.000 0.906 244 D HN 0.225 nan 8.370 nan 0.000 0.528 245 G N -0.263 108.563 108.800 0.044 0.000 2.205 245 G HA2 -0.337 3.725 3.960 0.170 0.000 0.261 245 G HA3 -0.337 3.725 3.960 0.170 0.000 0.261 245 G C 0.184 175.114 174.900 0.049 0.000 0.980 245 G CA 0.152 45.273 45.100 0.034 0.000 0.632 245 G HN 0.489 nan 8.290 nan 0.000 0.533 246 Q N 0.014 119.861 119.800 0.079 0.000 2.361 246 Q HA 0.437 4.879 4.340 0.170 0.000 0.276 246 Q C 0.034 176.098 176.000 0.106 0.000 1.022 246 Q CA 0.125 55.996 55.803 0.114 0.000 0.898 246 Q CB 1.672 30.522 28.738 0.186 0.000 1.246 246 Q HN 0.215 nan 8.270 nan 0.000 0.410 247 V N 4.424 124.397 119.914 0.098 0.000 2.347 247 V HA 0.337 4.559 4.120 0.170 0.000 0.280 247 V C -0.123 176.013 176.094 0.070 0.000 1.021 247 V CA -0.482 61.863 62.300 0.075 0.000 0.847 247 V CB 1.107 32.960 31.823 0.050 0.000 0.990 247 V HN 0.646 nan 8.190 nan 0.000 0.444 248 I N 4.304 124.878 120.570 0.006 0.000 2.428 248 I HA 0.512 4.784 4.170 0.170 0.000 0.296 248 I C 0.067 176.157 176.117 -0.044 0.000 0.985 248 I CA 0.290 61.495 61.300 -0.158 0.000 1.260 248 I CB 1.689 39.407 38.000 -0.469 0.000 1.389 248 I HN 0.593 nan 8.210 nan 0.000 0.484 249 T N 8.075 122.609 114.554 -0.032 0.000 2.807 249 T HA 0.573 5.025 4.350 0.170 0.000 0.279 249 T C -0.380 174.309 174.700 -0.018 0.000 0.993 249 T CA -0.394 61.709 62.100 0.005 0.000 0.970 249 T CB 1.135 70.023 68.868 0.034 0.000 0.950 249 T HN 0.487 nan 8.240 nan 0.000 0.441 250 I N -0.663 119.900 120.570 -0.013 0.000 2.785 250 I HA 0.957 5.229 4.170 0.170 0.000 0.302 250 I C 0.420 176.540 176.117 0.005 0.000 1.069 250 I CA -0.993 60.288 61.300 -0.031 0.000 1.045 250 I CB 2.131 40.087 38.000 -0.073 0.000 1.236 250 I HN 0.700 nan 8.210 nan 0.000 0.429 251 G N 2.768 111.558 108.800 -0.018 0.000 2.543 251 G HA2 0.031 4.093 3.960 0.170 0.000 0.202 251 G HA3 0.031 4.093 3.960 0.170 0.000 0.202 251 G C 0.639 175.502 174.900 -0.062 0.000 1.897 251 G CA 0.434 45.551 45.100 0.028 0.000 0.726 251 G HN 0.720 nan 8.290 nan 0.000 0.804 252 N N 1.418 120.003 118.700 -0.191 0.000 2.364 252 N HA -0.028 4.814 4.740 0.170 0.000 0.183 252 N C 1.456 176.483 175.510 -0.805 0.000 1.022 252 N CA 1.694 54.333 53.050 -0.687 0.000 0.883 252 N CB -0.351 37.858 38.487 -0.463 0.000 0.965 252 N HN 0.439 nan 8.380 nan 0.000 0.438 253 E N 0.586 120.543 120.200 -0.406 0.000 2.160 253 E HA -0.096 4.356 4.350 0.170 0.000 0.195 253 E C 1.898 178.309 176.600 -0.316 0.000 0.991 253 E CA 1.001 57.202 56.400 -0.332 0.000 0.810 253 E CB -0.144 29.420 29.700 -0.228 0.000 0.742 253 E HN 0.463 nan 8.360 nan 0.000 0.466 254 R N -0.296 120.044 120.500 -0.268 0.000 2.091 254 R HA -0.146 4.296 4.340 0.170 0.000 0.238 254 R C 1.940 178.096 176.300 -0.241 0.000 1.136 254 R CA 1.797 57.826 56.100 -0.119 0.000 0.959 254 R CB -0.352 30.029 30.300 0.136 0.000 0.856 254 R HN 0.403 nan 8.270 nan 0.000 0.437 255 F N -1.659 118.088 119.950 -0.339 0.000 2.717 255 F HA 0.369 4.998 4.527 0.169 0.000 0.297 255 F C 1.745 177.541 175.800 -0.007 0.000 1.113 255 F CA -0.569 57.201 58.000 -0.383 0.000 1.319 255 F CB -0.133 38.460 39.000 -0.678 0.000 1.097 255 F HN -0.332 nan 8.300 nan 0.000 0.595 256 R N 0.270 120.624 120.500 -0.243 0.000 2.096 256 R HA -0.122 4.320 4.340 0.170 0.000 0.235 256 R C 2.372 178.812 176.300 0.234 0.000 1.127 256 R CA 1.458 57.660 56.100 0.170 0.000 0.968 256 R CB -1.016 29.283 30.300 -0.003 0.000 0.861 256 R HN 0.584 nan 8.270 nan 0.000 0.440 257 C N 1.567 120.886 119.300 0.032 0.000 2.455 257 C HA 0.000 4.562 4.460 0.170 0.000 0.281 257 C C -0.521 174.501 174.990 0.053 0.000 1.237 257 C CA 0.775 59.854 59.018 0.102 0.000 1.726 257 C CB -0.960 26.758 27.740 -0.037 0.000 2.068 257 C HN 0.305 nan 8.230 nan 0.000 0.466 258 P HA -0.030 nan 4.420 nan 0.000 0.233 258 P C 1.090 178.303 177.300 -0.146 0.000 1.167 258 P CA 1.400 64.285 63.100 -0.357 0.000 0.770 258 P CB -0.296 30.820 31.700 -0.973 0.000 0.837 259 E N 0.696 120.865 120.200 -0.052 0.000 2.219 259 E HA -0.150 4.302 4.350 0.170 0.000 0.198 259 E C 1.653 178.036 176.600 -0.362 0.000 0.998 259 E CA 1.696 58.005 56.400 -0.152 0.000 0.818 259 E CB -1.314 28.200 29.700 -0.311 0.000 0.741 259 E HN 0.112 nan 8.360 nan 0.000 0.477 260 T N 0.828 115.203 114.554 -0.298 0.000 2.778 260 T HA -0.188 4.264 4.350 0.170 0.000 0.269 260 T C 1.721 176.233 174.700 -0.313 0.000 1.050 260 T CA 1.398 63.279 62.100 -0.364 0.000 1.137 260 T CB -0.279 68.469 68.868 -0.199 0.000 0.860 260 T HN 0.189 nan 8.240 nan 0.000 0.468 261 L N -0.572 120.488 121.223 -0.271 0.000 2.079 261 L HA -0.069 4.373 4.340 0.170 0.000 0.210 261 L C 2.098 178.678 176.870 -0.483 0.000 1.081 261 L CA 1.437 56.050 54.840 -0.379 0.000 0.752 261 L CB -0.527 41.246 42.059 -0.476 0.000 0.896 261 L HN 0.264 nan 8.230 nan 0.000 0.433 262 F N -1.011 118.809 119.950 -0.218 0.000 2.473 262 F HA 0.048 4.677 4.527 0.170 0.000 0.294 262 F C 1.128 176.811 175.800 -0.195 0.000 1.103 262 F CA 0.328 58.237 58.000 -0.153 0.000 1.442 262 F CB 0.176 38.992 39.000 -0.307 0.000 1.097 262 F HN 0.019 nan 8.300 nan 0.000 0.547 263 Q N 0.371 119.992 119.800 -0.300 0.000 3.064 263 Q HA 0.196 4.638 4.340 0.170 0.000 0.258 263 Q C -2.158 173.589 176.000 -0.422 0.000 0.972 263 Q CA -1.544 53.989 55.803 -0.450 0.000 0.761 263 Q CB 1.224 29.410 28.738 -0.919 0.000 1.281 263 Q HN 0.035 nan 8.270 nan 0.000 0.455 264 P HA -0.201 nan 4.420 nan 0.000 0.223 264 P C 1.444 178.676 177.300 -0.114 0.000 1.144 264 P CA 1.257 64.249 63.100 -0.181 0.000 0.783 264 P CB 0.224 31.840 31.700 -0.141 0.000 0.771 265 S N -1.687 113.978 115.700 -0.059 0.000 2.440 265 S HA -0.190 4.382 4.470 0.170 0.000 0.238 265 S C 1.702 176.377 174.600 0.125 0.000 1.010 265 S CA 0.896 59.115 58.200 0.032 0.000 0.972 265 S CB -1.595 61.648 63.200 0.070 0.000 0.774 265 S HN -0.052 nan 8.310 nan 0.000 0.501 266 F N 2.525 122.355 119.950 -0.200 0.000 2.250 266 F HA 0.107 4.736 4.527 0.170 0.000 0.301 266 F C 1.848 177.383 175.800 -0.442 0.000 1.077 266 F CA 0.193 58.021 58.000 -0.287 0.000 1.348 266 F CB -0.606 38.174 39.000 -0.367 0.000 1.040 266 F HN 0.447 nan 8.300 nan 0.000 0.509 267 I N -3.707 116.730 120.570 -0.221 0.000 3.856 267 I HA 0.549 4.821 4.170 0.170 0.000 0.330 267 I C 1.220 177.275 176.117 -0.105 0.000 1.546 267 I CA 0.396 61.555 61.300 -0.235 0.000 1.132 267 I CB -0.020 37.804 38.000 -0.293 0.000 1.157 267 I HN 0.099 nan 8.210 nan 0.000 0.440 268 G N 1.826 110.589 108.800 -0.063 0.000 2.143 268 G HA2 -0.264 3.798 3.960 0.170 0.000 0.248 268 G HA3 -0.264 3.798 3.960 0.170 0.000 0.248 268 G C 0.017 174.893 174.900 -0.040 0.000 0.991 268 G CA 0.270 45.349 45.100 -0.036 0.000 0.689 268 G HN 0.474 nan 8.290 nan 0.000 0.522 269 M N 0.129 119.695 119.600 -0.056 0.000 2.264 269 M HA 0.567 5.149 4.480 0.170 0.000 0.352 269 M C 1.237 177.508 176.300 -0.049 0.000 1.173 269 M CA 0.487 55.752 55.300 -0.058 0.000 1.075 269 M CB 1.330 33.882 32.600 -0.080 0.000 1.621 269 M HN 0.340 nan 8.290 nan 0.000 0.457 270 E N 1.756 121.931 120.200 -0.041 0.000 2.476 270 E HA 0.138 4.590 4.350 0.170 0.000 0.191 270 E C 0.307 176.881 176.600 -0.043 0.000 1.064 270 E CA 0.025 56.405 56.400 -0.033 0.000 0.866 270 E CB -0.161 29.525 29.700 -0.024 0.000 0.952 270 E HN 0.720 nan 8.360 nan 0.000 0.492 271 S N 0.449 116.114 115.700 -0.058 0.000 2.585 271 S HA 0.560 5.132 4.470 0.170 0.000 0.273 271 S C 0.813 175.367 174.600 -0.077 0.000 1.339 271 S CA -0.097 58.062 58.200 -0.069 0.000 1.028 271 S CB 1.366 64.515 63.200 -0.085 0.000 0.906 271 S HN 0.808 nan 8.310 nan 0.000 0.528 272 A N 1.884 124.654 122.820 -0.082 0.000 2.520 272 A HA 0.486 4.908 4.320 0.170 0.000 0.235 272 A C 0.965 178.470 177.584 -0.131 0.000 1.065 272 A CA 0.115 52.087 52.037 -0.108 0.000 0.764 272 A CB -0.494 18.439 19.000 -0.112 0.000 1.002 272 A HN 0.931 nan 8.150 nan 0.000 0.502 273 G N 0.034 108.749 108.800 -0.142 0.000 2.580 273 G HA2 0.407 4.469 3.960 0.170 0.000 0.278 273 G HA3 0.407 4.469 3.960 0.170 0.000 0.278 273 G C 1.012 175.815 174.900 -0.160 0.000 1.212 273 G CA -0.088 44.947 45.100 -0.108 0.000 0.939 273 G HN 1.192 nan 8.290 nan 0.000 0.513 274 I N -1.655 118.803 120.570 -0.187 0.000 2.493 274 I HA -0.132 4.140 4.170 0.170 0.000 0.254 274 I C 2.226 178.319 176.117 -0.040 0.000 1.160 274 I CA 1.470 62.651 61.300 -0.198 0.000 1.445 274 I CB -0.542 37.248 38.000 -0.351 0.000 1.086 274 I HN 0.609 nan 8.210 nan 0.000 0.433 275 H N 1.590 120.638 119.070 -0.037 0.000 2.389 275 H HA -0.019 4.639 4.556 0.170 0.000 0.299 275 H C 1.541 176.933 175.328 0.107 0.000 1.081 275 H CA 1.606 57.726 56.048 0.120 0.000 1.345 275 H CB -0.894 29.017 29.762 0.248 0.000 1.393 275 H HN 0.515 nan 8.280 nan 0.000 0.520 276 E N 0.655 120.515 120.200 -0.566 0.000 2.072 276 E HA -0.103 4.349 4.350 0.170 0.000 0.190 276 E C 2.429 178.978 176.600 -0.085 0.000 0.982 276 E CA 1.838 58.052 56.400 -0.309 0.000 0.803 276 E CB 0.032 29.480 29.700 -0.420 0.000 0.755 276 E HN 0.732 nan 8.360 nan 0.000 0.453 277 T N -1.164 113.322 114.554 -0.112 0.000 2.821 277 T HA -0.127 4.325 4.350 0.170 0.000 0.267 277 T C 2.081 176.756 174.700 -0.041 0.000 1.046 277 T CA 1.575 63.631 62.100 -0.073 0.000 1.139 277 T CB -0.622 68.192 68.868 -0.090 0.000 0.871 277 T HN -0.035 nan 8.240 nan 0.000 0.454 278 T N 0.978 115.527 114.554 -0.009 0.000 2.674 278 T HA -0.092 4.360 4.350 0.170 0.000 0.265 278 T C 1.496 176.210 174.700 0.023 0.000 1.039 278 T CA 1.650 63.758 62.100 0.014 0.000 1.150 278 T CB -0.699 68.209 68.868 0.067 0.000 0.864 278 T HN 0.563 nan 8.240 nan 0.000 0.427 279 Y N 2.764 123.049 120.300 -0.025 0.000 2.181 279 Y HA -0.173 4.479 4.550 0.170 0.000 0.288 279 Y C 2.198 178.071 175.900 -0.045 0.000 1.146 279 Y CA 1.306 59.402 58.100 -0.007 0.000 1.164 279 Y CB -0.561 37.930 38.460 0.052 0.000 0.982 279 Y HN 0.099 nan 8.280 nan 0.000 0.515 280 N N -0.309 118.329 118.700 -0.103 0.000 2.166 280 N HA -0.197 4.645 4.740 0.170 0.000 0.186 280 N C 2.163 177.547 175.510 -0.211 0.000 1.019 280 N CA 1.436 54.374 53.050 -0.188 0.000 0.856 280 N CB -0.724 37.723 38.487 -0.067 0.000 0.993 280 N HN 0.415 nan 8.380 nan 0.000 0.426 281 S N 0.584 116.184 115.700 -0.167 0.000 2.355 281 S HA 0.045 4.617 4.470 0.170 0.000 0.222 281 S C 1.990 176.460 174.600 -0.217 0.000 1.031 281 S CA 0.534 58.633 58.200 -0.168 0.000 0.993 281 S CB -0.214 62.910 63.200 -0.126 0.000 0.859 281 S HN 0.220 nan 8.310 nan 0.000 0.453 282 I N 1.468 121.876 120.570 -0.270 0.000 2.208 282 I HA -0.188 4.084 4.170 0.170 0.000 0.245 282 I C 2.293 178.222 176.117 -0.312 0.000 1.097 282 I CA 1.077 62.173 61.300 -0.339 0.000 1.363 282 I CB -0.299 37.370 38.000 -0.552 0.000 1.051 282 I HN 0.356 nan 8.210 nan 0.000 0.413 283 M N -0.050 119.324 119.600 -0.377 0.000 2.476 283 M HA -0.099 4.483 4.480 0.170 0.000 0.262 283 M C 1.926 178.129 176.300 -0.163 0.000 1.079 283 M CA 1.283 56.402 55.300 -0.302 0.000 1.104 283 M CB -0.874 31.465 32.600 -0.436 0.000 1.409 283 M HN 0.097 nan 8.290 nan 0.000 0.467 284 K N -0.215 120.100 120.400 -0.143 0.000 2.296 284 K HA 0.048 4.470 4.320 0.170 0.000 0.200 284 K C 0.655 177.280 176.600 0.042 0.000 1.048 284 K CA 0.223 56.482 56.287 -0.048 0.000 0.966 284 K CB -0.337 32.109 32.500 -0.090 0.000 0.754 284 K HN 0.330 nan 8.250 nan 0.000 0.466 285 C N 1.914 121.184 119.300 -0.050 0.000 2.520 285 C HA 0.133 4.695 4.460 0.170 0.000 0.376 285 C C 0.871 175.851 174.990 -0.017 0.000 1.268 285 C CA -1.411 57.601 59.018 -0.011 0.000 2.414 285 C CB 0.532 28.216 27.740 -0.094 0.000 2.521 285 C HN 0.414 nan 8.230 nan 0.000 0.618 286 D N 0.890 121.272 120.400 -0.030 0.000 2.586 286 D HA -0.082 4.660 4.640 0.170 0.000 0.234 286 D C 1.026 177.288 176.300 -0.063 0.000 1.132 286 D CA 0.366 54.327 54.000 -0.066 0.000 0.860 286 D CB 0.336 41.061 40.800 -0.126 0.000 1.159 286 D HN 0.590 nan 8.370 nan 0.000 0.490 287 I N 3.350 123.896 120.570 -0.039 0.000 2.300 287 I HA -0.318 3.954 4.170 0.170 0.000 0.252 287 I C 1.109 177.219 176.117 -0.011 0.000 1.119 287 I CA 1.448 62.738 61.300 -0.017 0.000 1.384 287 I CB 0.210 38.208 38.000 -0.004 0.000 1.062 287 I HN 0.347 nan 8.210 nan 0.000 0.426 288 D N 0.394 120.775 120.400 -0.032 0.000 2.363 288 D HA -0.033 4.709 4.640 0.170 0.000 0.220 288 D C 1.762 178.048 176.300 -0.024 0.000 0.994 288 D CA 1.193 55.180 54.000 -0.021 0.000 0.890 288 D CB 0.032 40.815 40.800 -0.029 0.000 0.906 288 D HN 0.672 nan 8.370 nan 0.000 0.530 289 I N -3.068 117.464 120.570 -0.063 0.000 4.018 289 I HA 0.224 4.496 4.170 0.170 0.000 0.337 289 I C 1.736 177.853 176.117 0.001 0.000 1.327 289 I CA -0.296 60.978 61.300 -0.044 0.000 1.100 289 I CB 0.359 38.251 38.000 -0.179 0.000 1.025 289 I HN -0.306 nan 8.210 nan 0.000 0.396 290 R N 1.569 122.071 120.500 0.002 0.000 2.081 290 R HA -0.128 4.314 4.340 0.170 0.000 0.235 290 R C 2.433 178.814 176.300 0.134 0.000 1.131 290 R CA 1.623 57.722 56.100 -0.002 0.000 0.960 290 R CB -0.378 29.940 30.300 0.030 0.000 0.856 290 R HN 0.288 nan 8.270 nan 0.000 0.436 291 K N 1.080 121.591 120.400 0.186 0.000 2.074 291 K HA -0.182 4.240 4.320 0.170 0.000 0.209 291 K C 1.360 178.068 176.600 0.180 0.000 1.048 291 K CA 2.113 58.531 56.287 0.218 0.000 0.926 291 K CB -0.506 32.074 32.500 0.132 0.000 0.713 291 K HN 0.270 nan 8.250 nan 0.000 0.444 292 D N 0.171 120.646 120.400 0.125 0.000 2.144 292 D HA -0.009 4.733 4.640 0.170 0.000 0.200 292 D C 1.987 178.344 176.300 0.095 0.000 0.978 292 D CA 1.350 55.417 54.000 0.112 0.000 0.833 292 D CB -0.151 40.724 40.800 0.125 0.000 0.961 292 D HN 0.348 nan 8.370 nan 0.000 0.470 293 L N -0.482 120.772 121.223 0.052 0.000 2.027 293 L HA -0.163 4.279 4.340 0.170 0.000 0.206 293 L C 2.408 179.284 176.870 0.011 0.000 1.074 293 L CA 0.996 55.827 54.840 -0.014 0.000 0.745 293 L CB -0.629 41.355 42.059 -0.125 0.000 0.898 293 L HN 0.057 nan 8.230 nan 0.000 0.433 294 Y N 0.078 120.408 120.300 0.049 0.000 2.256 294 Y HA -0.232 4.420 4.550 0.170 0.000 0.288 294 Y C 2.505 178.436 175.900 0.052 0.000 1.155 294 Y CA 0.841 58.975 58.100 0.057 0.000 1.203 294 Y CB -0.175 38.321 38.460 0.061 0.000 0.980 294 Y HN 0.170 nan 8.280 nan 0.000 0.530 295 A N -0.858 122.085 122.820 0.206 0.000 2.251 295 A HA 0.061 4.483 4.320 0.170 0.000 0.209 295 A C 0.593 178.235 177.584 0.097 0.000 1.187 295 A CA 0.396 52.512 52.037 0.132 0.000 0.823 295 A CB -0.098 18.966 19.000 0.108 0.000 0.846 295 A HN 0.360 nan 8.150 nan 0.000 0.486 296 N N 0.397 119.151 118.700 0.090 0.000 2.646 296 N HA 0.059 4.901 4.740 0.170 0.000 0.296 296 N C -1.304 174.238 175.510 0.052 0.000 1.886 296 N CA -0.120 52.969 53.050 0.064 0.000 0.855 296 N CB 0.194 38.716 38.487 0.058 0.000 1.336 296 N HN 0.478 nan 8.380 nan 0.000 0.496 297 N N 0.850 119.587 118.700 0.062 0.000 2.406 297 N HA 0.217 5.059 4.740 0.170 0.000 0.251 297 N C -0.830 174.708 175.510 0.046 0.000 1.069 297 N CA -0.168 52.913 53.050 0.052 0.000 0.947 297 N CB 0.983 39.516 38.487 0.076 0.000 1.111 297 N HN -0.134 nan 8.380 nan 0.000 0.497 298 V N 4.849 124.782 119.914 0.030 0.000 2.435 298 V HA 0.353 4.575 4.120 0.170 0.000 0.290 298 V C 0.211 176.318 176.094 0.022 0.000 1.030 298 V CA -0.676 61.640 62.300 0.027 0.000 0.881 298 V CB 1.567 33.401 31.823 0.017 0.000 0.983 298 V HN 0.681 nan 8.190 nan 0.000 0.445 299 M N 3.777 123.393 119.600 0.027 0.000 2.209 299 M HA 0.500 5.082 4.480 0.170 0.000 0.355 299 M C -0.058 176.248 176.300 0.010 0.000 1.171 299 M CA 0.225 55.539 55.300 0.023 0.000 1.069 299 M CB 1.247 33.868 32.600 0.037 0.000 1.622 299 M HN 0.663 nan 8.290 nan 0.000 0.459 300 S N 1.598 117.298 115.700 -0.000 0.000 2.548 300 S HA 0.899 5.471 4.470 0.170 0.000 0.286 300 S C -0.377 174.210 174.600 -0.022 0.000 1.098 300 S CA 0.381 58.575 58.200 -0.010 0.000 0.930 300 S CB 1.720 64.915 63.200 -0.009 0.000 1.070 300 S HN 1.248 nan 8.310 nan 0.000 0.480 301 G N 1.848 110.622 108.800 -0.044 0.000 2.629 301 G HA2 0.139 4.201 3.960 0.170 0.000 0.686 301 G HA3 0.139 4.201 3.960 0.170 0.000 0.686 301 G C 0.693 175.535 174.900 -0.097 0.000 1.232 301 G CA -0.078 44.984 45.100 -0.063 0.000 0.803 301 G HN 1.499 nan 8.290 nan 0.000 0.638 302 G N -0.840 107.885 108.800 -0.125 0.000 2.450 302 G HA2 0.033 4.095 3.960 0.170 0.000 0.220 302 G HA3 0.033 4.095 3.960 0.170 0.000 0.220 302 G C 1.692 176.499 174.900 -0.154 0.000 1.130 302 G CA 2.255 47.259 45.100 -0.161 0.000 0.760 302 G HN 1.325 nan 8.290 nan 0.000 0.557 303 T N 0.707 115.210 114.554 -0.084 0.000 3.118 303 T HA -0.007 4.445 4.350 0.170 0.000 0.260 303 T C 2.380 177.121 174.700 0.069 0.000 1.139 303 T CA 1.464 63.559 62.100 -0.009 0.000 1.085 303 T CB -0.189 68.708 68.868 0.049 0.000 0.934 303 T HN 0.542 nan 8.240 nan 0.000 0.518 304 T N -0.822 113.736 114.554 0.007 0.000 3.144 304 T HA 0.196 4.648 4.350 0.170 0.000 0.249 304 T C 1.638 176.350 174.700 0.020 0.000 1.089 304 T CA -0.140 61.993 62.100 0.055 0.000 0.989 304 T CB -0.266 68.620 68.868 0.030 0.000 0.992 304 T HN 0.059 nan 8.240 nan 0.000 0.540 305 M N 0.597 120.131 119.600 -0.111 0.000 2.562 305 M HA 0.241 4.823 4.480 0.170 0.000 0.257 305 M C -0.300 175.933 176.300 -0.112 0.000 1.099 305 M CA -0.166 55.046 55.300 -0.146 0.000 1.099 305 M CB -1.011 31.455 32.600 -0.223 0.000 1.427 305 M HN 0.320 nan 8.290 nan 0.000 0.489 306 Y N 1.708 122.040 120.300 0.054 0.000 2.805 306 Y HA 0.020 4.674 4.550 0.173 0.000 0.331 306 Y C -1.674 174.291 175.900 0.109 0.000 1.241 306 Y CA -1.725 56.432 58.100 0.096 0.000 1.546 306 Y CB -0.939 37.594 38.460 0.122 0.000 1.248 306 Y HN 0.109 nan 8.280 nan 0.000 0.559 307 P HA 0.039 nan 4.420 nan 0.000 0.264 307 P C 0.843 178.285 177.300 0.235 0.000 1.183 307 P CA 1.640 64.852 63.100 0.186 0.000 0.763 307 P CB 0.568 32.349 31.700 0.135 0.000 0.807 308 G N 2.794 111.688 108.800 0.157 0.000 2.217 308 G HA2 -0.343 3.719 3.960 0.170 0.000 0.246 308 G HA3 -0.343 3.719 3.960 0.170 0.000 0.246 308 G C 0.947 175.930 174.900 0.137 0.000 0.990 308 G CA 0.221 45.405 45.100 0.140 0.000 0.627 308 G HN 0.557 nan 8.290 nan 0.000 0.522 309 I N 1.081 121.767 120.570 0.193 0.000 2.286 309 I HA 0.083 4.355 4.170 0.170 0.000 0.248 309 I C 2.902 179.130 176.117 0.185 0.000 1.115 309 I CA 2.144 63.583 61.300 0.231 0.000 1.392 309 I CB -0.190 37.983 38.000 0.287 0.000 1.065 309 I HN 0.372 nan 8.210 nan 0.000 0.418 310 A N 0.144 123.043 122.820 0.132 0.000 1.898 310 A HA -0.216 4.206 4.320 0.170 0.000 0.216 310 A C 1.920 179.552 177.584 0.081 0.000 1.181 310 A CA 1.895 53.995 52.037 0.104 0.000 0.620 310 A CB -0.614 18.434 19.000 0.079 0.000 0.819 310 A HN 0.415 nan 8.150 nan 0.000 0.442 311 D N -0.679 119.757 120.400 0.059 0.000 2.144 311 D HA -0.136 4.606 4.640 0.170 0.000 0.199 311 D C 2.103 178.404 176.300 0.002 0.000 0.984 311 D CA 1.417 55.433 54.000 0.027 0.000 0.834 311 D CB -0.239 40.569 40.800 0.014 0.000 0.955 311 D HN 0.358 nan 8.370 nan 0.000 0.465 312 R N 0.393 120.884 120.500 -0.015 0.000 2.075 312 R HA -0.062 4.380 4.340 0.170 0.000 0.232 312 R C 2.054 178.315 176.300 -0.064 0.000 1.126 312 R CA 1.070 57.092 56.100 -0.130 0.000 0.963 312 R CB -0.648 29.469 30.300 -0.305 0.000 0.858 312 R HN 0.060 nan 8.270 nan 0.000 0.435 313 M N 0.398 120.060 119.600 0.104 0.000 2.117 313 M HA -0.124 4.458 4.480 0.170 0.000 0.262 313 M C 2.100 178.472 176.300 0.120 0.000 1.065 313 M CA 1.941 57.356 55.300 0.192 0.000 1.114 313 M CB -0.466 32.268 32.600 0.224 0.000 1.361 313 M HN 0.270 nan 8.290 nan 0.000 0.408 314 Q N 0.366 120.215 119.800 0.081 0.000 2.077 314 Q HA -0.255 4.187 4.340 0.170 0.000 0.206 314 Q C 2.082 178.103 176.000 0.035 0.000 0.989 314 Q CA 2.578 58.418 55.803 0.062 0.000 0.853 314 Q CB -0.403 28.362 28.738 0.044 0.000 0.907 314 Q HN 0.627 nan 8.270 nan 0.000 0.418 315 K N -0.576 119.824 120.400 0.001 0.000 2.026 315 K HA -0.184 4.238 4.320 0.170 0.000 0.208 315 K C 1.794 178.381 176.600 -0.022 0.000 1.048 315 K CA 1.538 57.809 56.287 -0.027 0.000 0.929 315 K CB -0.020 32.441 32.500 -0.065 0.000 0.713 315 K HN 0.193 nan 8.250 nan 0.000 0.439 316 E N 0.765 120.956 120.200 -0.016 0.000 2.107 316 E HA -0.135 4.317 4.350 0.170 0.000 0.191 316 E C 2.083 178.737 176.600 0.089 0.000 0.982 316 E CA 0.708 57.119 56.400 0.018 0.000 0.809 316 E CB -0.057 29.653 29.700 0.017 0.000 0.756 316 E HN 0.359 nan 8.360 nan 0.000 0.459 317 I N 1.267 121.912 120.570 0.126 0.000 2.315 317 I HA -0.164 4.108 4.170 0.170 0.000 0.248 317 I C 2.180 178.341 176.117 0.074 0.000 1.117 317 I CA 1.097 62.494 61.300 0.161 0.000 1.404 317 I CB -1.512 36.629 38.000 0.235 0.000 1.071 317 I HN 0.046 nan 8.210 nan 0.000 0.419 318 T N 1.515 116.088 114.554 0.031 0.000 2.720 318 T HA -0.160 4.292 4.350 0.170 0.000 0.268 318 T C 2.001 176.675 174.700 -0.043 0.000 1.037 318 T CA 1.680 63.767 62.100 -0.022 0.000 1.144 318 T CB -0.239 68.619 68.868 -0.017 0.000 0.864 318 T HN 0.468 nan 8.240 nan 0.000 0.444 319 A N 0.558 123.357 122.820 -0.035 0.000 1.969 319 A HA 0.123 4.545 4.320 0.170 0.000 0.218 319 A C 2.191 179.718 177.584 -0.095 0.000 1.169 319 A CA 0.999 53.005 52.037 -0.052 0.000 0.635 319 A CB -0.519 18.458 19.000 -0.039 0.000 0.810 319 A HN 0.492 nan 8.150 nan 0.000 0.445 320 L N -1.179 119.960 121.223 -0.139 0.000 2.307 320 L HA 0.196 4.638 4.340 0.170 0.000 0.211 320 L C 1.537 178.239 176.870 -0.280 0.000 1.099 320 L CA 0.240 54.870 54.840 -0.349 0.000 0.816 320 L CB -0.282 41.395 42.059 -0.638 0.000 0.952 320 L HN 0.369 nan 8.230 nan 0.000 0.455 321 A N -0.046 122.712 122.820 -0.102 0.000 2.271 321 A HA 0.504 4.926 4.320 0.170 0.000 0.288 321 A C -2.204 175.325 177.584 -0.092 0.000 1.094 321 A CA -1.244 50.756 52.037 -0.062 0.000 0.828 321 A CB -0.391 18.386 19.000 -0.371 0.000 1.091 321 A HN -0.072 nan 8.150 nan 0.000 0.493 322 P HA -0.004 nan 4.420 nan 0.000 0.265 322 P C 0.968 178.215 177.300 -0.089 0.000 1.187 322 P CA 0.765 63.828 63.100 -0.061 0.000 0.766 322 P CB 0.642 32.315 31.700 -0.044 0.000 0.820 323 S N 0.785 116.452 115.700 -0.056 0.000 2.442 323 S HA -0.136 4.436 4.470 0.170 0.000 0.236 323 S C 1.331 175.900 174.600 -0.052 0.000 1.007 323 S CA 1.593 59.761 58.200 -0.052 0.000 0.965 323 S CB -1.296 61.884 63.200 -0.034 0.000 0.773 323 S HN 0.574 nan 8.310 nan 0.000 0.504 324 T N -1.379 113.146 114.554 -0.050 0.000 3.144 324 T HA 0.388 4.840 4.350 0.170 0.000 0.249 324 T C 0.246 174.912 174.700 -0.057 0.000 1.089 324 T CA -0.384 61.691 62.100 -0.041 0.000 0.989 324 T CB -0.414 68.440 68.868 -0.024 0.000 0.992 324 T HN 0.317 nan 8.240 nan 0.000 0.540 325 M N 3.294 122.831 119.600 -0.105 0.000 2.162 325 M HA 0.328 4.910 4.480 0.170 0.000 0.356 325 M C 0.049 176.284 176.300 -0.108 0.000 1.303 325 M CA -0.662 54.547 55.300 -0.151 0.000 1.116 325 M CB 1.035 33.416 32.600 -0.364 0.000 1.632 325 M HN 0.009 nan 8.290 nan 0.000 0.469 326 K N 6.301 126.673 120.400 -0.046 0.000 2.349 326 K HA 0.449 4.871 4.320 0.170 0.000 0.288 326 K C -1.034 175.578 176.600 0.020 0.000 1.058 326 K CA -0.024 56.260 56.287 -0.005 0.000 0.953 326 K CB -0.714 31.799 32.500 0.022 0.000 0.997 326 K HN 0.741 nan 8.250 nan 0.000 0.477 327 I N 3.834 124.419 120.570 0.025 0.000 2.433 327 I HA 0.477 4.749 4.170 0.170 0.000 0.292 327 I C 0.029 176.193 176.117 0.078 0.000 1.001 327 I CA -0.631 60.715 61.300 0.077 0.000 1.119 327 I CB 2.104 40.140 38.000 0.060 0.000 1.289 327 I HN 0.562 nan 8.210 nan 0.000 0.438 328 K N 6.616 127.075 120.400 0.100 0.000 2.535 328 K HA 0.551 4.973 4.320 0.170 0.000 0.250 328 K C -1.641 175.009 176.600 0.084 0.000 0.948 328 K CA -0.625 55.708 56.287 0.078 0.000 0.796 328 K CB 1.677 34.217 32.500 0.066 0.000 1.216 328 K HN 0.396 nan 8.250 nan 0.000 0.432 329 I N 5.484 126.098 120.570 0.074 0.000 2.354 329 I HA 0.348 4.620 4.170 0.170 0.000 0.292 329 I C -0.279 175.873 176.117 0.058 0.000 0.989 329 I CA -0.914 60.429 61.300 0.073 0.000 1.188 329 I CB 1.054 39.102 38.000 0.080 0.000 1.342 329 I HN 0.525 nan 8.210 nan 0.000 0.457 330 I N 5.429 126.031 120.570 0.053 0.000 2.362 330 I HA 0.531 4.803 4.170 0.170 0.000 0.289 330 I C 0.342 176.484 176.117 0.041 0.000 0.994 330 I CA -0.121 61.205 61.300 0.044 0.000 1.158 330 I CB 1.784 39.808 38.000 0.040 0.000 1.315 330 I HN 0.675 nan 8.210 nan 0.000 0.451 331 A N 7.688 130.531 122.820 0.039 0.000 2.842 331 A HA 0.726 5.148 4.320 0.170 0.000 0.339 331 A C -2.562 175.039 177.584 0.029 0.000 1.177 331 A CA -1.383 50.675 52.037 0.036 0.000 0.797 331 A CB -0.323 18.703 19.000 0.044 0.000 1.094 331 A HN 0.399 nan 8.150 nan 0.000 0.474 332 P HA 0.140 nan 4.420 nan 0.000 0.266 332 P C -1.825 175.488 177.300 0.022 0.000 1.195 332 P CA -0.936 62.181 63.100 0.028 0.000 0.768 332 P CB 0.575 32.295 31.700 0.033 0.000 0.838 333 P HA -0.177 nan 4.420 nan 0.000 0.219 333 P C 0.911 178.223 177.300 0.020 0.000 1.146 333 P CA 1.442 64.554 63.100 0.020 0.000 0.808 333 P CB -0.101 31.615 31.700 0.027 0.000 0.779 334 E N 1.042 121.267 120.200 0.041 0.000 2.445 334 E HA -0.091 4.361 4.350 0.170 0.000 0.189 334 E C 1.440 178.057 176.600 0.029 0.000 1.069 334 E CA -0.027 56.417 56.400 0.073 0.000 0.871 334 E CB -0.615 29.158 29.700 0.121 0.000 0.991 334 E HN 0.390 nan 8.360 nan 0.000 0.481 335 R N 1.353 121.839 120.500 -0.023 0.000 2.316 335 R HA 0.029 4.471 4.340 0.170 0.000 0.202 335 R C 1.388 177.607 176.300 -0.136 0.000 1.029 335 R CA 0.349 56.423 56.100 -0.043 0.000 1.018 335 R CB -0.322 29.962 30.300 -0.026 0.000 0.888 335 R HN -0.006 nan 8.270 nan 0.000 0.471 336 K N 0.176 120.394 120.400 -0.303 0.000 2.280 336 K HA -0.127 4.295 4.320 0.170 0.000 0.202 336 K C 0.167 176.395 176.600 -0.620 0.000 1.047 336 K CA 1.274 57.215 56.287 -0.577 0.000 0.942 336 K CB 0.028 31.929 32.500 -0.999 0.000 0.739 336 K HN 0.340 nan 8.250 nan 0.000 0.457 337 Y N -1.102 119.219 120.300 0.035 0.000 2.707 337 Y HA 0.239 4.909 4.550 0.201 0.000 0.249 337 Y C 1.588 177.572 175.900 0.140 0.000 1.166 337 Y CA -0.606 57.546 58.100 0.085 0.000 1.184 337 Y CB 0.383 38.876 38.460 0.056 0.000 1.240 337 Y HN -0.121 nan 8.280 nan 0.000 0.547 338 S N -0.083 115.711 115.700 0.158 0.000 2.370 338 S HA -0.164 4.408 4.470 0.170 0.000 0.226 338 S C 2.188 176.853 174.600 0.107 0.000 1.033 338 S CA 1.700 59.971 58.200 0.119 0.000 1.011 338 S CB -0.353 62.876 63.200 0.049 0.000 0.852 338 S HN 0.292 nan 8.310 nan 0.000 0.457 339 V N 0.084 120.057 119.914 0.099 0.000 2.287 339 V HA -0.219 4.003 4.120 0.170 0.000 0.248 339 V C 1.841 177.980 176.094 0.074 0.000 1.053 339 V CA 1.960 64.294 62.300 0.057 0.000 1.027 339 V CB -0.714 31.142 31.823 0.054 0.000 0.646 339 V HN 0.694 nan 8.190 nan 0.000 0.447 340 W N 0.462 121.785 121.300 0.038 0.000 2.335 340 W HA -0.194 4.560 4.660 0.156 0.000 0.311 340 W C 2.269 178.801 176.519 0.020 0.000 1.213 340 W CA 1.957 59.320 57.345 0.029 0.000 1.274 340 W CB -0.239 29.249 29.460 0.046 0.000 1.148 340 W HN 0.178 nan 8.180 nan 0.000 0.498 341 I N 0.616 121.361 120.570 0.291 0.000 2.208 341 I HA -0.275 3.997 4.170 0.170 0.000 0.245 341 I C 2.674 178.734 176.117 -0.095 0.000 1.097 341 I CA 1.651 63.030 61.300 0.132 0.000 1.363 341 I CB -1.319 36.820 38.000 0.231 0.000 1.051 341 I HN 0.200 nan 8.210 nan 0.000 0.413 342 G N 0.477 109.238 108.800 -0.065 0.000 2.476 342 G HA2 -0.231 3.831 3.960 0.170 0.000 0.218 342 G HA3 -0.231 3.831 3.960 0.170 0.000 0.218 342 G C 1.717 176.502 174.900 -0.192 0.000 1.164 342 G CA 0.929 45.983 45.100 -0.078 0.000 0.768 342 G HN 0.512 nan 8.290 nan 0.000 0.560 343 G N 0.157 108.770 108.800 -0.312 0.000 2.422 343 G HA2 -0.173 3.889 3.960 0.170 0.000 0.218 343 G HA3 -0.173 3.889 3.960 0.170 0.000 0.218 343 G C 2.080 176.671 174.900 -0.515 0.000 1.146 343 G CA 1.550 46.400 45.100 -0.417 0.000 0.769 343 G HN 0.510 nan 8.290 nan 0.000 0.547 344 S N 0.135 115.416 115.700 -0.698 0.000 2.368 344 S HA -0.076 4.496 4.470 0.170 0.000 0.225 344 S C 2.405 176.832 174.600 -0.289 0.000 1.030 344 S CA 1.166 59.017 58.200 -0.582 0.000 0.999 344 S CB -0.266 62.520 63.200 -0.690 0.000 0.844 344 S HN 0.373 nan 8.310 nan 0.000 0.459 345 I N 0.816 121.241 120.570 -0.242 0.000 2.142 345 I HA -0.143 4.129 4.170 0.170 0.000 0.240 345 I C 2.352 178.315 176.117 -0.257 0.000 1.078 345 I CA 0.996 62.190 61.300 -0.177 0.000 1.343 345 I CB -0.408 37.517 38.000 -0.125 0.000 1.046 345 I HN 0.315 nan 8.210 nan 0.000 0.405 346 L N 1.152 122.155 121.223 -0.366 0.000 2.012 346 L HA -0.160 4.282 4.340 0.170 0.000 0.210 346 L C 2.442 178.805 176.870 -0.846 0.000 1.073 346 L CA 2.236 56.699 54.840 -0.629 0.000 0.748 346 L CB -0.767 40.865 42.059 -0.712 0.000 0.891 346 L HN 0.213 nan 8.230 nan 0.000 0.431 347 A N -1.576 120.867 122.820 -0.629 0.000 2.066 347 A HA -0.077 4.345 4.320 0.170 0.000 0.218 347 A C 2.211 179.817 177.584 0.036 0.000 1.157 347 A CA 1.308 53.143 52.037 -0.337 0.000 0.670 347 A CB -0.694 18.277 19.000 -0.047 0.000 0.804 347 A HN 0.618 nan 8.150 nan 0.000 0.453 348 S N -1.433 114.240 115.700 -0.045 0.000 2.556 348 S HA 0.317 4.889 4.470 0.170 0.000 0.216 348 S C 0.196 174.816 174.600 0.034 0.000 0.970 348 S CA -0.411 57.819 58.200 0.048 0.000 0.912 348 S CB -0.351 62.870 63.200 0.035 0.000 0.790 348 S HN 0.169 nan 8.310 nan 0.000 0.504 349 L N 3.950 125.163 121.223 -0.017 0.000 2.418 349 L HA 0.304 4.746 4.340 0.170 0.000 0.274 349 L C 1.459 178.366 176.870 0.062 0.000 1.135 349 L CA 0.074 54.907 54.840 -0.013 0.000 0.870 349 L CB 0.345 42.351 42.059 -0.088 0.000 1.154 349 L HN 0.366 nan 8.230 nan 0.000 0.462 350 S N 1.085 116.810 115.700 0.042 0.000 2.380 350 S HA -0.259 4.313 4.470 0.170 0.000 0.229 350 S C 1.521 176.151 174.600 0.050 0.000 1.043 350 S CA 1.732 59.963 58.200 0.052 0.000 1.038 350 S CB -1.047 62.170 63.200 0.028 0.000 0.872 350 S HN 0.828 nan 8.310 nan 0.000 0.456 351 T N -1.990 112.582 114.554 0.029 0.000 3.160 351 T HA 0.165 4.617 4.350 0.170 0.000 0.257 351 T C 1.014 175.727 174.700 0.021 0.000 1.147 351 T CA 0.257 62.364 62.100 0.013 0.000 1.064 351 T CB -0.542 68.318 68.868 -0.013 0.000 0.949 351 T HN 0.425 nan 8.240 nan 0.000 0.526 352 F N 1.277 121.144 119.950 -0.138 0.000 2.749 352 F HA 0.334 4.964 4.527 0.173 0.000 0.300 352 F C 2.001 177.668 175.800 -0.221 0.000 1.103 352 F CA -0.306 57.545 58.000 -0.248 0.000 1.342 352 F CB 0.077 38.859 39.000 -0.364 0.000 1.098 352 F HN -0.054 nan 8.300 nan 0.000 0.586 353 Q N 0.466 120.242 119.800 -0.040 0.000 2.364 353 Q HA -0.145 4.297 4.340 0.170 0.000 0.207 353 Q C 2.016 178.038 176.000 0.036 0.000 0.970 353 Q CA 1.513 57.379 55.803 0.105 0.000 0.888 353 Q CB -0.948 27.904 28.738 0.190 0.000 0.951 353 Q HN 0.727 nan 8.270 nan 0.000 0.469 354 Q N -0.252 119.484 119.800 -0.107 0.000 2.403 354 Q HA 0.196 4.638 4.340 0.170 0.000 0.203 354 Q C 1.605 177.495 176.000 -0.183 0.000 0.932 354 Q CA 0.374 56.127 55.803 -0.083 0.000 0.945 354 Q CB -0.262 28.443 28.738 -0.055 0.000 1.045 354 Q HN 0.413 nan 8.270 nan 0.000 0.511 355 M N -1.565 117.727 119.600 -0.512 0.000 2.465 355 M HA 0.177 4.759 4.480 0.170 0.000 0.249 355 M C -0.198 175.832 176.300 -0.450 0.000 1.130 355 M CA -0.379 54.550 55.300 -0.617 0.000 1.067 355 M CB 0.321 32.231 32.600 -1.150 0.000 1.394 355 M HN 0.547 nan 8.290 nan 0.000 0.483 356 W N 1.863 122.935 121.300 -0.380 0.000 2.231 356 W HA 0.115 4.871 4.660 0.161 0.000 0.341 356 W C -0.016 176.554 176.519 0.084 0.000 1.298 356 W CA -0.386 56.934 57.345 -0.043 0.000 1.266 356 W CB 0.067 29.523 29.460 -0.006 0.000 1.172 356 W HN 0.005 nan 8.180 nan 0.000 0.568 357 I N 3.632 124.485 120.570 0.471 0.000 2.396 357 I HA 0.081 4.353 4.170 0.170 0.000 0.289 357 I C 0.933 177.301 176.117 0.418 0.000 1.056 357 I CA -0.290 61.234 61.300 0.374 0.000 1.365 357 I CB 0.141 38.384 38.000 0.404 0.000 1.407 357 I HN 0.354 nan 8.210 nan 0.000 0.509 358 T N 1.623 116.316 114.554 0.232 0.000 2.918 358 T HA 0.248 4.700 4.350 0.170 0.000 0.283 358 T C 0.907 175.575 174.700 -0.054 0.000 1.001 358 T CA -0.867 61.326 62.100 0.155 0.000 1.041 358 T CB 1.863 70.772 68.868 0.069 0.000 1.028 358 T HN 0.622 nan 8.240 nan 0.000 0.511 359 K N 0.757 121.109 120.400 -0.081 0.000 2.103 359 K HA -0.167 4.255 4.320 0.170 0.000 0.207 359 K C 2.966 179.421 176.600 -0.241 0.000 1.048 359 K CA 2.043 58.091 56.287 -0.398 0.000 0.930 359 K CB -0.847 31.628 32.500 -0.041 0.000 0.716 359 K HN 0.774 nan 8.250 nan 0.000 0.444 360 Q N 1.058 120.794 119.800 -0.106 0.000 2.061 360 Q HA -0.248 4.194 4.340 0.170 0.000 0.204 360 Q C 1.867 177.815 176.000 -0.088 0.000 0.984 360 Q CA 2.091 57.850 55.803 -0.074 0.000 0.846 360 Q CB -0.817 27.898 28.738 -0.039 0.000 0.902 360 Q HN 0.678 nan 8.270 nan 0.000 0.421 361 E N -1.039 119.116 120.200 -0.075 0.000 2.110 361 E HA -0.143 4.309 4.350 0.170 0.000 0.193 361 E C 1.922 178.458 176.600 -0.108 0.000 0.988 361 E CA 1.226 57.589 56.400 -0.062 0.000 0.804 361 E CB -0.261 29.435 29.700 -0.006 0.000 0.745 361 E HN 0.795 nan 8.360 nan 0.000 0.458 362 Y N 2.112 122.212 120.300 -0.334 0.000 2.181 362 Y HA -0.217 4.436 4.550 0.172 0.000 0.288 362 Y C 1.721 177.467 175.900 -0.257 0.000 1.146 362 Y CA 1.702 59.567 58.100 -0.391 0.000 1.164 362 Y CB 0.013 37.895 38.460 -0.962 0.000 0.982 362 Y HN -0.068 nan 8.280 nan 0.000 0.515 363 D N 0.153 120.434 120.400 -0.198 0.000 2.178 363 D HA -0.151 4.591 4.640 0.170 0.000 0.201 363 D C 1.897 178.085 176.300 -0.187 0.000 0.980 363 D CA 1.571 55.469 54.000 -0.170 0.000 0.842 363 D CB -0.119 40.640 40.800 -0.068 0.000 0.948 363 D HN 0.593 nan 8.370 nan 0.000 0.472 364 E N -0.183 119.922 120.200 -0.159 0.000 2.107 364 E HA 0.015 4.467 4.350 0.170 0.000 0.191 364 E C 1.638 178.149 176.600 -0.148 0.000 0.982 364 E CA 0.990 57.315 56.400 -0.124 0.000 0.809 364 E CB 0.194 29.843 29.700 -0.085 0.000 0.756 364 E HN 0.185 nan 8.360 nan 0.000 0.459 365 A N 0.067 122.770 122.820 -0.195 0.000 2.211 365 A HA 0.486 4.908 4.320 0.170 0.000 0.208 365 A C 0.950 178.392 177.584 -0.236 0.000 1.250 365 A CA 0.599 52.536 52.037 -0.166 0.000 0.935 365 A CB 0.504 19.443 19.000 -0.102 0.000 0.982 365 A HN 0.276 nan 8.150 nan 0.000 0.490 366 G N -0.432 108.089 108.800 -0.466 0.000 2.760 366 G HA2 -0.122 3.940 3.960 0.170 0.000 0.246 366 G HA3 -0.122 3.940 3.960 0.170 0.000 0.246 366 G C -1.692 173.011 174.900 -0.327 0.000 1.359 366 G CA -0.223 44.508 45.100 -0.614 0.000 0.861 366 G HN 0.047 nan 8.290 nan 0.000 0.541 367 P HA -0.063 nan 4.420 nan 0.000 0.219 367 P C 2.113 179.440 177.300 0.045 0.000 1.146 367 P CA 2.389 65.613 63.100 0.207 0.000 0.808 367 P CB -0.130 31.686 31.700 0.194 0.000 0.779 368 S N -1.466 114.239 115.700 0.008 0.000 2.547 368 S HA -0.097 4.475 4.470 0.170 0.000 0.235 368 S C 1.951 176.529 174.600 -0.037 0.000 0.980 368 S CA 0.390 58.600 58.200 0.016 0.000 0.941 368 S CB -1.699 61.568 63.200 0.111 0.000 0.763 368 S HN 0.032 nan 8.310 nan 0.000 0.532 369 I N 1.052 121.607 120.570 -0.025 0.000 2.567 369 I HA -0.031 4.241 4.170 0.170 0.000 0.257 369 I C 2.354 178.448 176.117 -0.038 0.000 1.184 369 I CA 1.020 62.319 61.300 -0.002 0.000 1.451 369 I CB -0.858 37.158 38.000 0.028 0.000 1.089 369 I HN 0.544 nan 8.210 nan 0.000 0.441 370 V N 1.187 121.013 119.914 -0.148 0.000 2.594 370 V HA -0.157 4.065 4.120 0.170 0.000 0.253 370 V C 1.643 177.599 176.094 -0.230 0.000 1.069 370 V CA 1.448 63.628 62.300 -0.199 0.000 1.082 370 V CB -0.854 30.839 31.823 -0.216 0.000 0.680 370 V HN 0.662 nan 8.190 nan 0.000 0.469 371 H N 0.000 119.089 119.070 0.032 0.000 2.539 371 H HA 0.000 4.658 4.556 0.170 0.000 0.296 371 H CA 0.000 56.060 56.048 0.020 0.000 1.023 371 H CB 0.000 29.775 29.762 0.022 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496