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 2dpy_1_A DATA FIRST_RESID 25 DATA SEQUENCE VRRYGRLTRA TGLVLEATGL QLPLGATCII ERQDGPETKE VESEVVGFNG DATA SEQUENCE QRLFLMPLEE VEGILPGARV YARXXXXXXX XXXKQLPLGP ALLGRVLDGG DATA SEQUENCE GKPLDGLPAP DTLETGALIT PPFNPLQRTP IEHVLDTGVR AINALLTVGR DATA SEQUENCE GQRMGLFAGS GVGKSVLLGM MARYTRADVI VVGLIGERGR EVKDFIENIL DATA SEQUENCE GPDGRARSVV IAAPADVSPL LRMQGAAYAT RIAEDFRDRG QHVLLIMDSL DATA SEQUENCE TRYAMAQREI ALAIGEPPAT KGYPPSVFAK LPALVERAGN GIHGGGSITA DATA SEQUENCE FYTVLTEGDD QQDPIADSAR AILDGHIVLS RRLAEAGHYP AIDIEASISR DATA SEQUENCE AMTALITEQH YARVRLFKQL LSSFQRNRDL VSVGAYAKGS DPMLDKAITL DATA SEQUENCE WPQLEAFLQQ GIFERADWED SLQALDLIFP TV 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.090 176.094 -0.007 0.000 1.182 25 V CA 0.000 62.309 62.300 0.015 0.000 1.235 25 V CB 0.000 31.832 31.823 0.015 0.000 1.184 26 R N 2.821 123.350 120.500 0.049 0.000 2.810 26 R HA 0.661 5.003 4.340 0.003 0.000 0.266 26 R C -1.166 175.165 176.300 0.052 0.000 1.061 26 R CA -1.031 55.035 56.100 -0.057 0.000 0.943 26 R CB 1.959 32.035 30.300 -0.374 0.000 1.237 26 R HN 0.632 nan 8.270 nan 0.000 0.459 27 R N 1.452 121.936 120.500 -0.028 0.000 2.287 27 R HA 0.293 4.635 4.340 0.003 0.000 0.316 27 R C -0.921 175.405 176.300 0.044 0.000 1.050 27 R CA -0.320 55.812 56.100 0.054 0.000 0.983 27 R CB 0.510 30.819 30.300 0.015 0.000 1.140 27 R HN 0.407 nan 8.270 nan 0.000 0.528 28 Y N 0.177 120.504 120.300 0.046 0.000 2.240 28 Y HA 0.515 5.066 4.550 0.002 0.000 0.341 28 Y C 1.429 177.362 175.900 0.056 0.000 1.326 28 Y CA 0.242 58.391 58.100 0.081 0.000 1.569 28 Y CB 0.957 39.464 38.460 0.079 0.000 1.426 28 Y HN 0.556 nan 8.280 nan 0.000 0.587 29 G N -0.465 108.482 108.800 0.246 0.000 2.687 29 G HA2 0.761 4.723 3.960 0.003 0.000 0.291 29 G HA3 0.761 4.723 3.960 0.003 0.000 0.291 29 G C -1.833 173.153 174.900 0.145 0.000 1.420 29 G CA -1.373 43.808 45.100 0.134 0.000 0.796 29 G HN 0.614 nan 8.290 nan 0.000 0.485 30 R N -0.891 119.662 120.500 0.089 0.000 2.668 30 R HA 0.575 4.917 4.340 0.003 0.000 0.272 30 R C -1.503 174.828 176.300 0.052 0.000 1.019 30 R CA -1.034 55.113 56.100 0.078 0.000 0.894 30 R CB 2.014 32.354 30.300 0.067 0.000 1.228 30 R HN 0.438 nan 8.270 nan 0.000 0.460 31 L N 3.078 124.328 121.223 0.045 0.000 2.515 31 L HA 0.085 4.426 4.340 0.003 0.000 0.281 31 L C 1.168 178.060 176.870 0.036 0.000 1.131 31 L CA 0.661 55.524 54.840 0.037 0.000 0.905 31 L CB 0.891 42.968 42.059 0.029 0.000 1.246 31 L HN 0.966 nan 8.230 nan 0.000 0.463 32 T N 2.094 116.672 114.554 0.039 0.000 2.735 32 T HA 0.023 4.374 4.350 0.003 0.000 0.256 32 T C 1.085 175.807 174.700 0.036 0.000 1.042 32 T CA 0.242 62.364 62.100 0.035 0.000 1.147 32 T CB -0.030 68.860 68.868 0.036 0.000 0.865 32 T HN 0.466 nan 8.240 nan 0.000 0.421 33 R N 1.084 121.612 120.500 0.046 0.000 2.711 33 R HA 0.654 4.995 4.340 0.003 0.000 0.284 33 R C -1.783 174.539 176.300 0.037 0.000 0.968 33 R CA -0.515 55.610 56.100 0.041 0.000 0.924 33 R CB 1.816 32.146 30.300 0.050 0.000 1.162 33 R HN 0.419 nan 8.270 nan 0.000 0.465 34 A N 2.408 125.242 122.820 0.023 0.000 3.266 34 A HA 0.203 4.525 4.320 0.003 0.000 0.310 34 A C 0.121 177.707 177.584 0.005 0.000 1.066 34 A CA -0.523 51.523 52.037 0.014 0.000 0.839 34 A CB 0.333 19.340 19.000 0.011 0.000 1.192 34 A HN 0.816 nan 8.150 nan 0.000 0.496 35 T N -2.752 111.802 114.554 0.000 0.000 3.054 35 T HA 0.541 4.893 4.350 0.003 0.000 0.255 35 T C 0.835 175.524 174.700 -0.018 0.000 1.035 35 T CA 0.622 62.718 62.100 -0.008 0.000 0.941 35 T CB 0.560 69.424 68.868 -0.007 0.000 1.026 35 T HN 1.386 nan 8.240 nan 0.000 0.533 36 G N -0.075 108.711 108.800 -0.024 0.000 2.634 36 G HA2 0.503 4.465 3.960 0.003 0.000 0.309 36 G HA3 0.503 4.465 3.960 0.003 0.000 0.309 36 G C 0.068 174.947 174.900 -0.035 0.000 1.299 36 G CA -0.439 44.641 45.100 -0.034 0.000 0.798 36 G HN 0.110 nan 8.290 nan 0.000 0.490 37 L N -0.272 120.924 121.223 -0.043 0.000 1.990 37 L HA -0.016 4.326 4.340 0.003 0.000 0.213 37 L C 1.051 177.896 176.870 -0.042 0.000 1.072 37 L CA 1.318 56.133 54.840 -0.041 0.000 0.755 37 L CB -0.273 41.757 42.059 -0.049 0.000 0.889 37 L HN 0.208 nan 8.230 nan 0.000 0.432 38 V N 1.495 121.370 119.914 -0.065 0.000 2.508 38 V HA 0.101 4.223 4.120 0.003 0.000 0.281 38 V C 0.497 176.573 176.094 -0.030 0.000 1.041 38 V CA -0.075 62.183 62.300 -0.069 0.000 1.016 38 V CB 1.093 32.813 31.823 -0.172 0.000 0.984 38 V HN 0.141 nan 8.190 nan 0.000 0.478 39 L N 4.375 125.613 121.223 0.025 0.000 2.376 39 L HA 0.689 5.031 4.340 0.003 0.000 0.267 39 L C 0.039 176.998 176.870 0.150 0.000 1.035 39 L CA -0.767 54.109 54.840 0.059 0.000 0.800 39 L CB 1.062 43.147 42.059 0.043 0.000 1.290 39 L HN 0.575 nan 8.230 nan 0.000 0.462 40 E N 0.400 120.684 120.200 0.141 0.000 2.263 40 E HA 0.634 4.986 4.350 0.003 0.000 0.268 40 E C -1.340 175.314 176.600 0.090 0.000 0.884 40 E CA -0.655 55.854 56.400 0.181 0.000 0.766 40 E CB 2.414 32.238 29.700 0.205 0.000 1.196 40 E HN 0.617 nan 8.360 nan 0.000 0.416 41 A N 2.297 125.154 122.820 0.061 0.000 2.374 41 A HA 0.791 5.113 4.320 0.003 0.000 0.317 41 A C -0.472 177.122 177.584 0.016 0.000 1.094 41 A CA -0.528 51.530 52.037 0.036 0.000 0.765 41 A CB 1.670 20.687 19.000 0.029 0.000 1.268 41 A HN 0.459 nan 8.150 nan 0.000 0.438 42 T N 0.011 114.579 114.554 0.023 0.000 2.887 42 T HA 0.633 4.984 4.350 0.003 0.000 0.288 42 T C 0.708 175.424 174.700 0.028 0.000 1.021 42 T CA 0.451 62.560 62.100 0.015 0.000 1.000 42 T CB 1.612 70.489 68.868 0.016 0.000 1.034 42 T HN 2.227 nan 8.240 nan 0.000 0.467 43 G N 0.805 109.618 108.800 0.020 0.000 2.171 43 G HA2 -0.044 3.918 3.960 0.003 0.000 0.238 43 G HA3 -0.044 3.918 3.960 0.003 0.000 0.238 43 G C -0.553 174.368 174.900 0.034 0.000 1.039 43 G CA 0.158 45.276 45.100 0.031 0.000 0.759 43 G HN 0.783 nan 8.290 nan 0.000 0.501 44 L N -0.776 120.457 121.223 0.016 0.000 2.582 44 L HA 0.773 5.115 4.340 0.003 0.000 0.257 44 L C -1.144 175.718 176.870 -0.014 0.000 0.974 44 L CA -0.715 54.129 54.840 0.006 0.000 0.851 44 L CB 1.885 43.952 42.059 0.013 0.000 1.424 44 L HN 0.465 nan 8.230 nan 0.000 0.412 45 Q N 4.210 123.989 119.800 -0.035 0.000 2.275 45 Q HA 0.720 5.062 4.340 0.003 0.000 0.258 45 Q C -1.882 174.054 176.000 -0.107 0.000 0.960 45 Q CA -0.762 55.001 55.803 -0.067 0.000 0.801 45 Q CB 2.028 30.718 28.738 -0.080 0.000 1.302 45 Q HN 0.539 nan 8.270 nan 0.000 0.433 46 L N 2.232 123.385 121.223 -0.116 0.000 2.354 46 L HA 0.718 5.060 4.340 0.003 0.000 0.264 46 L C -2.186 174.560 176.870 -0.205 0.000 1.008 46 L CA -2.434 52.331 54.840 -0.126 0.000 0.819 46 L CB 1.937 43.960 42.059 -0.059 0.000 1.339 46 L HN 0.509 nan 8.230 nan 0.000 0.420 47 P HA 0.080 nan 4.420 nan 0.000 0.272 47 P C -0.364 176.927 177.300 -0.015 0.000 1.223 47 P CA -0.445 62.526 63.100 -0.215 0.000 0.784 47 P CB 1.162 32.781 31.700 -0.136 0.000 0.923 48 L N 1.388 122.695 121.223 0.141 0.000 2.593 48 L HA 0.108 4.450 4.340 0.003 0.000 0.287 48 L C 0.986 177.917 176.870 0.103 0.000 1.243 48 L CA 1.268 56.240 54.840 0.219 0.000 0.890 48 L CB -0.823 41.396 42.059 0.267 0.000 1.134 48 L HN 0.881 nan 8.230 nan 0.000 0.502 49 G N 3.403 112.254 108.800 0.085 0.000 2.684 49 G HA2 0.145 4.107 3.960 0.003 0.000 0.229 49 G HA3 0.145 4.107 3.960 0.003 0.000 0.229 49 G C -0.408 174.509 174.900 0.028 0.000 0.927 49 G CA -0.088 45.042 45.100 0.050 0.000 1.147 49 G HN 1.327 nan 8.290 nan 0.000 0.402 50 A N 1.596 124.427 122.820 0.018 0.000 2.582 50 A HA 0.839 5.161 4.320 0.003 0.000 0.297 50 A C -0.071 177.507 177.584 -0.010 0.000 1.059 50 A CA 0.135 52.171 52.037 -0.002 0.000 0.705 50 A CB 1.032 20.026 19.000 -0.011 0.000 1.279 50 A HN 1.369 nan 8.150 nan 0.000 0.404 51 T N 1.668 116.209 114.554 -0.022 0.000 2.782 51 T HA 0.366 4.718 4.350 0.003 0.000 0.298 51 T C -0.082 174.586 174.700 -0.054 0.000 0.944 51 T CA 0.166 62.245 62.100 -0.034 0.000 1.001 51 T CB -0.303 68.543 68.868 -0.037 0.000 0.932 51 T HN 0.877 nan 8.240 nan 0.000 0.524 52 C N 5.946 125.207 119.300 -0.065 0.000 2.350 52 C HA 0.655 5.117 4.460 0.003 0.000 0.348 52 C C 0.049 174.935 174.990 -0.172 0.000 1.260 52 C CA -1.021 57.931 59.018 -0.109 0.000 1.966 52 C CB -1.018 26.678 27.740 -0.073 0.000 2.380 52 C HN 0.824 nan 8.230 nan 0.000 0.535 53 I N 6.872 127.243 120.570 -0.331 0.000 2.354 53 I HA 0.411 4.583 4.170 0.003 0.000 0.292 53 I C -0.231 175.620 176.117 -0.444 0.000 0.989 53 I CA -0.220 60.827 61.300 -0.421 0.000 1.188 53 I CB 1.220 38.849 38.000 -0.618 0.000 1.342 53 I HN 0.507 nan 8.210 nan 0.000 0.457 54 I N 5.934 126.364 120.570 -0.233 0.000 2.354 54 I HA 0.292 4.463 4.170 0.003 0.000 0.292 54 I C 0.056 176.124 176.117 -0.082 0.000 0.989 54 I CA -0.612 60.606 61.300 -0.136 0.000 1.188 54 I CB 1.081 39.041 38.000 -0.066 0.000 1.342 54 I HN 0.525 nan 8.210 nan 0.000 0.457 55 E N 6.417 126.605 120.200 -0.020 0.000 2.283 55 E HA 0.406 4.757 4.350 0.003 0.000 0.278 55 E C -0.545 176.076 176.600 0.036 0.000 1.027 55 E CA -0.670 55.757 56.400 0.044 0.000 0.843 55 E CB 1.311 31.091 29.700 0.134 0.000 1.062 55 E HN 0.525 nan 8.360 nan 0.000 0.401 56 R N 1.567 122.086 120.500 0.032 0.000 2.628 56 R HA 0.290 4.632 4.340 0.003 0.000 0.288 56 R C -0.872 175.446 176.300 0.029 0.000 0.980 56 R CA -0.998 55.117 56.100 0.025 0.000 0.891 56 R CB 1.293 31.601 30.300 0.014 0.000 1.188 56 R HN 0.203 nan 8.270 nan 0.000 0.450 57 Q N 2.413 122.229 119.800 0.025 0.000 2.349 57 Q HA 0.154 4.496 4.340 0.003 0.000 0.254 57 Q C -0.997 175.014 176.000 0.017 0.000 0.980 57 Q CA -0.248 55.569 55.803 0.023 0.000 0.924 57 Q CB 1.489 30.239 28.738 0.021 0.000 1.209 57 Q HN 0.611 nan 8.270 nan 0.000 0.445 58 D N 2.271 122.681 120.400 0.017 0.000 2.631 58 D HA 0.340 4.982 4.640 0.003 0.000 0.227 58 D C 1.074 177.381 176.300 0.012 0.000 1.146 58 D CA 0.696 54.704 54.000 0.014 0.000 1.009 58 D CB 0.149 40.957 40.800 0.014 0.000 1.057 58 D HN 0.792 nan 8.370 nan 0.000 0.509 59 G N 2.807 111.614 108.800 0.011 0.000 2.779 59 G HA2 -0.290 3.672 3.960 0.003 0.000 0.284 59 G HA3 -0.290 3.672 3.960 0.003 0.000 0.284 59 G C -1.052 173.853 174.900 0.010 0.000 1.326 59 G CA 0.072 45.178 45.100 0.009 0.000 0.983 59 G HN 0.441 nan 8.290 nan 0.000 0.555 60 P HA 0.266 nan 4.420 nan 0.000 0.218 60 P C 0.620 177.928 177.300 0.013 0.000 1.147 60 P CA 0.732 63.838 63.100 0.010 0.000 0.863 60 P CB 0.142 31.846 31.700 0.008 0.000 0.812 61 E N 0.326 120.535 120.200 0.015 0.000 2.435 61 E HA 0.188 4.540 4.350 0.003 0.000 0.254 61 E C 0.085 176.700 176.600 0.026 0.000 1.289 61 E CA 0.588 57.000 56.400 0.019 0.000 0.983 61 E CB 0.020 29.730 29.700 0.018 0.000 1.010 61 E HN -0.044 nan 8.360 nan 0.000 0.509 62 T N 0.566 115.140 114.554 0.033 0.000 2.928 62 T HA 0.351 4.703 4.350 0.003 0.000 0.296 62 T C -0.881 173.848 174.700 0.049 0.000 1.000 62 T CA -0.778 61.349 62.100 0.046 0.000 0.989 62 T CB 0.741 69.646 68.868 0.062 0.000 1.005 62 T HN 0.042 nan 8.240 nan 0.000 0.442 63 K N 3.125 123.552 120.400 0.045 0.000 2.340 63 K HA 0.547 4.868 4.320 0.003 0.000 0.244 63 K C -0.648 175.976 176.600 0.040 0.000 0.973 63 K CA -0.727 55.583 56.287 0.039 0.000 0.828 63 K CB 2.024 34.539 32.500 0.025 0.000 1.226 63 K HN 0.750 nan 8.250 nan 0.000 0.437 64 E N 0.818 121.037 120.200 0.032 0.000 2.179 64 E HA 0.398 4.750 4.350 0.003 0.000 0.275 64 E C -0.879 175.712 176.600 -0.015 0.000 0.945 64 E CA -0.948 55.457 56.400 0.008 0.000 0.792 64 E CB 2.106 31.818 29.700 0.020 0.000 1.125 64 E HN 0.060 nan 8.360 nan 0.000 0.397 65 V N 3.025 122.916 119.914 -0.039 0.000 2.409 65 V HA 0.158 4.280 4.120 0.003 0.000 0.291 65 V C -0.242 175.816 176.094 -0.059 0.000 1.020 65 V CA -0.786 61.492 62.300 -0.037 0.000 0.848 65 V CB 1.459 33.265 31.823 -0.028 0.000 0.990 65 V HN 0.658 nan 8.190 nan 0.000 0.430 66 E N 2.718 122.890 120.200 -0.047 0.000 2.354 66 E HA 0.519 4.871 4.350 0.003 0.000 0.269 66 E C 0.032 176.605 176.600 -0.045 0.000 1.036 66 E CA -0.058 56.310 56.400 -0.053 0.000 0.876 66 E CB 1.235 30.911 29.700 -0.039 0.000 1.009 66 E HN 0.840 nan 8.360 nan 0.000 0.416 67 S N 1.927 117.597 115.700 -0.049 0.000 2.651 67 S HA 0.506 4.978 4.470 0.003 0.000 0.279 67 S C -0.937 173.648 174.600 -0.024 0.000 1.148 67 S CA -1.026 57.155 58.200 -0.031 0.000 0.837 67 S CB 2.024 65.206 63.200 -0.030 0.000 1.138 67 S HN 0.508 nan 8.310 nan 0.000 0.478 68 E N 0.681 120.878 120.200 -0.005 0.000 2.246 68 E HA 0.496 4.848 4.350 0.003 0.000 0.266 68 E C -1.379 175.240 176.600 0.031 0.000 0.880 68 E CA -0.898 55.506 56.400 0.006 0.000 0.762 68 E CB 2.009 31.713 29.700 0.006 0.000 1.180 68 E HN 0.576 nan 8.360 nan 0.000 0.416 69 V N 5.335 125.273 119.914 0.041 0.000 2.434 69 V HA -0.036 4.086 4.120 0.003 0.000 0.281 69 V C 0.998 177.152 176.094 0.101 0.000 1.005 69 V CA 0.441 62.788 62.300 0.079 0.000 1.089 69 V CB 0.456 32.326 31.823 0.079 0.000 0.978 69 V HN 0.618 nan 8.190 nan 0.000 0.474 70 V N 2.082 122.069 119.914 0.122 0.000 3.376 70 V HA 0.730 4.852 4.120 0.003 0.000 0.313 70 V C 0.751 176.936 176.094 0.151 0.000 1.393 70 V CA 0.346 62.711 62.300 0.109 0.000 1.125 70 V CB -0.105 31.757 31.823 0.065 0.000 1.037 70 V HN 1.003 nan 8.190 nan 0.000 0.440 71 G N 1.075 109.995 108.800 0.200 0.000 1.950 71 G HA2 0.297 4.258 3.960 0.003 0.000 0.231 71 G HA3 0.297 4.258 3.960 0.003 0.000 0.231 71 G C -0.717 174.227 174.900 0.074 0.000 1.685 71 G CA -0.234 44.960 45.100 0.156 0.000 0.922 71 G HN 0.542 nan 8.290 nan 0.000 0.717 72 F N 1.489 121.414 119.950 -0.040 0.000 2.668 72 F HA 0.424 4.953 4.527 0.003 0.000 0.297 72 F C 0.596 176.298 175.800 -0.164 0.000 1.124 72 F CA -1.358 56.562 58.000 -0.134 0.000 1.353 72 F CB -0.217 38.737 39.000 -0.077 0.000 0.992 72 F HN 0.503 nan 8.300 nan 0.000 0.524 73 N N 1.664 120.070 118.700 -0.490 0.000 2.138 73 N HA -0.089 4.653 4.740 0.003 0.000 0.271 73 N C 1.094 176.450 175.510 -0.257 0.000 1.272 73 N CA 0.441 53.265 53.050 -0.376 0.000 0.819 73 N CB 0.522 38.918 38.487 -0.151 0.000 1.052 73 N HN 0.597 nan 8.380 nan 0.000 0.479 74 G N 2.864 111.572 108.800 -0.152 0.000 2.529 74 G HA2 -0.117 3.845 3.960 0.003 0.000 0.285 74 G HA3 -0.117 3.845 3.960 0.003 0.000 0.285 74 G C 0.385 175.233 174.900 -0.086 0.000 0.632 74 G CA 0.300 45.355 45.100 -0.074 0.000 2.116 74 G HN 0.832 nan 8.290 nan 0.000 0.538 75 Q N -1.141 118.570 119.800 -0.148 0.000 1.917 75 Q HA 0.153 4.495 4.340 0.003 0.000 0.188 75 Q C 0.592 176.481 176.000 -0.186 0.000 0.674 75 Q CA -0.264 55.461 55.803 -0.131 0.000 0.789 75 Q CB 0.956 29.640 28.738 -0.089 0.000 1.231 75 Q HN 0.424 nan 8.270 nan 0.000 0.408 76 R N -0.566 119.732 120.500 -0.338 0.000 3.214 76 R HA 0.284 4.626 4.340 0.003 0.000 0.283 76 R C -2.487 173.550 176.300 -0.438 0.000 0.945 76 R CA -0.525 55.392 56.100 -0.304 0.000 0.817 76 R CB 0.128 30.292 30.300 -0.228 0.000 1.393 76 R HN -0.000 nan 8.270 nan 0.000 0.523 77 L N 2.415 123.501 121.223 -0.228 0.000 2.260 77 L HA 0.544 4.885 4.340 0.003 0.000 0.289 77 L C -1.047 175.789 176.870 -0.056 0.000 1.057 77 L CA 0.433 55.196 54.840 -0.128 0.000 0.811 77 L CB 0.196 42.242 42.059 -0.022 0.000 1.184 77 L HN 0.485 nan 8.230 nan 0.000 0.429 78 F N 6.128 126.101 119.950 0.039 0.000 2.424 78 F HA 0.391 4.920 4.527 0.003 0.000 0.356 78 F C 0.002 175.810 175.800 0.013 0.000 1.110 78 F CA -0.747 57.262 58.000 0.015 0.000 1.161 78 F CB 0.684 39.685 39.000 0.002 0.000 1.115 78 F HN 0.238 nan 8.300 nan 0.000 0.507 79 L N 4.929 126.274 121.223 0.204 0.000 2.346 79 L HA 0.591 4.933 4.340 0.003 0.000 0.274 79 L C -0.523 176.380 176.870 0.055 0.000 1.007 79 L CA -0.844 54.054 54.840 0.098 0.000 0.818 79 L CB 2.212 44.304 42.059 0.057 0.000 1.284 79 L HN 0.658 nan 8.230 nan 0.000 0.424 80 M N 4.797 124.415 119.600 0.030 0.000 2.093 80 M HA 0.455 4.937 4.480 0.003 0.000 0.297 80 M C -2.614 173.684 176.300 -0.004 0.000 0.938 80 M CA -1.613 53.690 55.300 0.004 0.000 0.920 80 M CB 2.268 34.866 32.600 -0.004 0.000 1.517 80 M HN 0.160 nan 8.290 nan 0.000 0.427 81 P HA 0.074 nan 4.420 nan 0.000 0.268 81 P C -0.221 177.069 177.300 -0.015 0.000 1.204 81 P CA -0.043 63.048 63.100 -0.015 0.000 0.768 81 P CB 0.501 32.192 31.700 -0.015 0.000 0.842 82 L N 0.956 122.169 121.223 -0.017 0.000 2.607 82 L HA 0.241 4.582 4.340 0.003 0.000 0.228 82 L C 0.996 177.859 176.870 -0.013 0.000 1.123 82 L CA 0.576 55.407 54.840 -0.014 0.000 0.890 82 L CB -0.312 41.738 42.059 -0.016 0.000 1.103 82 L HN 0.436 nan 8.230 nan 0.000 0.468 83 E N -0.546 119.646 120.200 -0.014 0.000 2.442 83 E HA 0.295 4.646 4.350 0.003 0.000 0.261 83 E C -1.056 175.538 176.600 -0.010 0.000 0.935 83 E CA -0.906 55.487 56.400 -0.011 0.000 0.856 83 E CB 1.484 31.177 29.700 -0.012 0.000 1.571 83 E HN -0.134 nan 8.360 nan 0.000 0.431 84 E N 0.617 120.813 120.200 -0.008 0.000 2.354 84 E HA 0.088 4.440 4.350 0.003 0.000 0.269 84 E C 0.178 176.774 176.600 -0.007 0.000 1.036 84 E CA 0.021 56.417 56.400 -0.007 0.000 0.876 84 E CB 1.263 30.960 29.700 -0.004 0.000 1.009 84 E HN 0.377 nan 8.360 nan 0.000 0.416 85 V N 0.876 120.786 119.914 -0.007 0.000 3.578 85 V HA 0.268 4.390 4.120 0.003 0.000 0.290 85 V C 0.621 176.713 176.094 -0.002 0.000 1.376 85 V CA -0.226 62.071 62.300 -0.006 0.000 1.083 85 V CB -0.421 31.398 31.823 -0.006 0.000 0.911 85 V HN 0.661 nan 8.190 nan 0.000 0.433 86 E N 1.042 121.241 120.200 -0.002 0.000 2.465 86 E HA 0.377 4.728 4.350 0.003 0.000 0.260 86 E C 1.292 177.893 176.600 0.002 0.000 0.980 86 E CA 1.353 57.753 56.400 -0.000 0.000 0.927 86 E CB 0.221 29.921 29.700 -0.000 0.000 0.934 86 E HN 0.643 nan 8.360 nan 0.000 0.459 87 G N 4.397 113.199 108.800 0.003 0.000 2.561 87 G HA2 -0.250 3.712 3.960 0.003 0.000 0.203 87 G HA3 -0.250 3.712 3.960 0.003 0.000 0.203 87 G C 0.337 175.241 174.900 0.008 0.000 1.101 87 G CA -0.162 44.941 45.100 0.006 0.000 0.711 87 G HN 0.603 nan 8.290 nan 0.000 0.511 88 I N 2.680 123.254 120.570 0.007 0.000 2.919 88 I HA 0.115 4.286 4.170 0.003 0.000 0.303 88 I C 0.850 176.974 176.117 0.011 0.000 1.221 88 I CA 0.566 61.872 61.300 0.010 0.000 1.444 88 I CB 0.302 38.306 38.000 0.007 0.000 1.331 88 I HN 0.180 nan 8.210 nan 0.000 0.572 89 L N 7.837 129.069 121.223 0.015 0.000 2.360 89 L HA 0.453 4.795 4.340 0.003 0.000 0.271 89 L C -2.162 174.718 176.870 0.016 0.000 1.057 89 L CA -1.948 52.900 54.840 0.014 0.000 0.803 89 L CB 0.578 42.646 42.059 0.015 0.000 1.207 89 L HN 0.342 nan 8.230 nan 0.000 0.445 90 P HA 0.021 nan 4.420 nan 0.000 0.266 90 P C 0.544 177.855 177.300 0.019 0.000 1.193 90 P CA 0.520 63.629 63.100 0.016 0.000 0.770 90 P CB 0.487 32.195 31.700 0.013 0.000 0.836 91 G N 1.529 110.343 108.800 0.023 0.000 2.283 91 G HA2 -0.171 3.791 3.960 0.003 0.000 0.280 91 G HA3 -0.171 3.791 3.960 0.003 0.000 0.280 91 G C 0.484 175.404 174.900 0.034 0.000 1.029 91 G CA 0.045 45.161 45.100 0.028 0.000 0.840 91 G HN 0.836 nan 8.290 nan 0.000 0.505 92 A N -0.233 122.609 122.820 0.036 0.000 2.462 92 A HA 0.603 4.925 4.320 0.003 0.000 0.243 92 A C 1.039 178.668 177.584 0.075 0.000 1.076 92 A CA 0.034 52.099 52.037 0.047 0.000 0.773 92 A CB 0.323 19.345 19.000 0.036 0.000 1.010 92 A HN 0.601 nan 8.150 nan 0.000 0.493 93 R N -0.179 120.392 120.500 0.118 0.000 2.643 93 R HA 0.386 4.727 4.340 0.003 0.000 0.270 93 R C -0.318 176.102 176.300 0.199 0.000 1.061 93 R CA 0.126 56.364 56.100 0.230 0.000 1.107 93 R CB 0.573 31.090 30.300 0.361 0.000 0.999 93 R HN 0.717 nan 8.270 nan 0.000 0.460 94 V N 0.298 120.334 119.914 0.203 0.000 2.808 94 V HA 0.703 4.824 4.120 0.003 0.000 0.308 94 V C -1.304 174.768 176.094 -0.036 0.000 1.099 94 V CA -1.021 61.265 62.300 -0.023 0.000 0.920 94 V CB 1.557 33.358 31.823 -0.036 0.000 1.014 94 V HN 0.866 nan 8.190 nan 0.000 0.425 95 Y N 1.944 122.160 120.300 -0.141 0.000 2.670 95 Y HA 0.974 5.525 4.550 0.002 0.000 0.334 95 Y C -0.096 175.713 175.900 -0.152 0.000 1.185 95 Y CA -1.024 56.929 58.100 -0.245 0.000 1.053 95 Y CB 0.966 39.112 38.460 -0.524 0.000 1.298 95 Y HN 1.089 nan 8.280 nan 0.000 0.459 96 A N 2.539 125.406 122.820 0.080 0.000 2.304 96 A HA 0.919 5.241 4.320 0.003 0.000 0.271 96 A C 0.026 177.676 177.584 0.110 0.000 1.091 96 A CA -0.225 51.833 52.037 0.035 0.000 0.812 96 A CB 0.867 19.866 19.000 -0.001 0.000 1.056 96 A HN 0.947 nan 8.150 nan 0.000 0.489 109 Q N 1.073 120.849 119.800 -0.040 0.000 2.226 109 Q HA 0.716 5.058 4.340 0.003 0.000 0.256 109 Q C -1.374 174.587 176.000 -0.066 0.000 0.962 109 Q CA -0.595 55.185 55.803 -0.038 0.000 0.887 109 Q CB 1.566 30.290 28.738 -0.024 0.000 1.282 109 Q HN 0.613 nan 8.270 nan 0.000 0.449 110 L N 2.659 123.848 121.223 -0.056 0.000 2.465 110 L HA 0.563 4.905 4.340 0.003 0.000 0.257 110 L C -2.397 174.489 176.870 0.027 0.000 0.988 110 L CA -2.426 52.360 54.840 -0.091 0.000 0.827 110 L CB 2.403 44.290 42.059 -0.286 0.000 1.397 110 L HN 0.535 nan 8.230 nan 0.000 0.410 111 P HA 0.240 nan 4.420 nan 0.000 0.268 111 P C -1.218 176.164 177.300 0.137 0.000 1.205 111 P CA -0.031 63.130 63.100 0.101 0.000 0.771 111 P CB 0.573 32.339 31.700 0.111 0.000 0.858 112 L N 2.492 123.735 121.223 0.033 0.000 2.505 112 L HA 0.815 5.156 4.340 0.003 0.000 0.259 112 L C 0.285 177.083 176.870 -0.121 0.000 0.952 112 L CA 0.186 54.988 54.840 -0.062 0.000 0.840 112 L CB 1.667 43.687 42.059 -0.064 0.000 1.358 112 L HN 0.714 nan 8.230 nan 0.000 0.409 113 G N 2.957 111.603 108.800 -0.256 0.000 2.347 113 G HA2 0.084 4.046 3.960 0.003 0.000 0.341 113 G HA3 0.084 4.046 3.960 0.003 0.000 0.341 113 G C -2.721 172.161 174.900 -0.031 0.000 1.287 113 G CA -0.344 44.641 45.100 -0.191 0.000 0.984 113 G HN 0.340 nan 8.290 nan 0.000 0.526 114 P HA 0.012 nan 4.420 nan 0.000 0.219 114 P C 2.059 179.451 177.300 0.154 0.000 1.146 114 P CA 2.377 65.615 63.100 0.230 0.000 0.808 114 P CB 0.052 31.842 31.700 0.150 0.000 0.779 115 A N -0.790 122.085 122.820 0.092 0.000 2.125 115 A HA -0.140 4.182 4.320 0.003 0.000 0.219 115 A C 1.973 179.606 177.584 0.081 0.000 1.156 115 A CA 1.143 53.221 52.037 0.070 0.000 0.671 115 A CB -1.428 17.600 19.000 0.047 0.000 0.794 115 A HN 0.189 nan 8.150 nan 0.000 0.459 116 L N -0.241 121.050 121.223 0.113 0.000 2.313 116 L HA 0.044 4.385 4.340 0.003 0.000 0.214 116 L C 0.230 177.171 176.870 0.119 0.000 1.119 116 L CA -0.305 54.604 54.840 0.114 0.000 0.809 116 L CB -0.497 41.630 42.059 0.114 0.000 0.933 116 L HN 0.222 nan 8.230 nan 0.000 0.449 117 L N 1.286 122.591 121.223 0.136 0.000 2.540 117 L HA 0.013 4.355 4.340 0.003 0.000 0.276 117 L C 1.428 178.320 176.870 0.038 0.000 1.212 117 L CA 1.482 56.361 54.840 0.064 0.000 0.893 117 L CB -0.542 41.538 42.059 0.036 0.000 1.138 117 L HN 0.482 nan 8.230 nan 0.000 0.491 118 G N 3.042 111.853 108.800 0.019 0.000 2.155 118 G HA2 -0.247 3.715 3.960 0.003 0.000 0.257 118 G HA3 -0.247 3.715 3.960 0.003 0.000 0.257 118 G C 0.477 175.392 174.900 0.025 0.000 0.983 118 G CA -0.011 45.098 45.100 0.015 0.000 0.676 118 G HN 0.512 nan 8.290 nan 0.000 0.528 119 R N -0.865 119.657 120.500 0.036 0.000 2.828 119 R HA 0.752 5.093 4.340 0.003 0.000 0.264 119 R C -0.439 175.888 176.300 0.045 0.000 1.022 119 R CA -0.872 55.253 56.100 0.042 0.000 1.021 119 R CB 1.803 32.134 30.300 0.052 0.000 1.163 119 R HN 0.299 nan 8.270 nan 0.000 0.494 120 V N 3.502 123.445 119.914 0.049 0.000 2.398 120 V HA 0.396 4.518 4.120 0.003 0.000 0.282 120 V C -0.190 175.942 176.094 0.063 0.000 1.014 120 V CA -0.578 61.754 62.300 0.053 0.000 0.838 120 V CB 1.134 32.987 31.823 0.050 0.000 1.018 120 V HN 0.456 nan 8.190 nan 0.000 0.432 121 L N 3.030 124.301 121.223 0.080 0.000 2.304 121 L HA 0.782 5.124 4.340 0.003 0.000 0.268 121 L C -0.024 176.919 176.870 0.121 0.000 1.010 121 L CA -0.972 53.935 54.840 0.111 0.000 0.813 121 L CB 1.714 43.878 42.059 0.176 0.000 1.315 121 L HN 0.641 nan 8.230 nan 0.000 0.445 122 D N -0.474 119.997 120.400 0.118 0.000 2.529 122 D HA 0.230 4.872 4.640 0.003 0.000 0.273 122 D C 1.213 177.604 176.300 0.151 0.000 1.197 122 D CA -0.235 53.827 54.000 0.103 0.000 1.070 122 D CB 0.691 41.526 40.800 0.058 0.000 1.134 122 D HN 0.568 nan 8.370 nan 0.000 0.590 123 G N -1.247 107.620 108.800 0.110 0.000 2.475 123 G HA2 -0.152 3.810 3.960 0.003 0.000 0.220 123 G HA3 -0.152 3.810 3.960 0.003 0.000 0.220 123 G C 1.297 176.151 174.900 -0.075 0.000 1.125 123 G CA 0.748 45.911 45.100 0.104 0.000 0.755 123 G HN 0.632 nan 8.290 nan 0.000 0.565 124 G N -0.958 107.790 108.800 -0.087 0.000 2.777 124 G HA2 0.374 4.336 3.960 0.003 0.000 0.211 124 G HA3 0.374 4.336 3.960 0.003 0.000 0.211 124 G C 1.214 175.978 174.900 -0.226 0.000 1.149 124 G CA 0.686 45.675 45.100 -0.184 0.000 0.785 124 G HN 1.453 nan 8.290 nan 0.000 0.536 125 G N -0.250 108.507 108.800 -0.072 0.000 2.179 125 G HA2 -0.219 3.743 3.960 0.003 0.000 0.220 125 G HA3 -0.219 3.743 3.960 0.003 0.000 0.220 125 G C 0.406 175.349 174.900 0.070 0.000 0.990 125 G CA -0.121 45.020 45.100 0.067 0.000 0.646 125 G HN 0.394 nan 8.290 nan 0.000 0.517 126 K N 1.997 122.419 120.400 0.037 0.000 2.412 126 K HA 0.286 4.608 4.320 0.003 0.000 0.281 126 K C -2.233 174.398 176.600 0.052 0.000 1.027 126 K CA -1.251 55.056 56.287 0.034 0.000 0.989 126 K CB 1.052 33.564 32.500 0.020 0.000 0.935 126 K HN 0.272 nan 8.250 nan 0.000 0.475 127 P HA 0.045 nan 4.420 nan 0.000 0.268 127 P C 0.071 177.396 177.300 0.041 0.000 1.205 127 P CA 0.081 63.210 63.100 0.048 0.000 0.771 127 P CB 0.664 32.388 31.700 0.040 0.000 0.858 128 L N 1.700 122.949 121.223 0.044 0.000 2.858 128 L HA 0.107 4.449 4.340 0.003 0.000 0.251 128 L C 1.077 177.967 176.870 0.034 0.000 1.149 128 L CA 0.289 55.152 54.840 0.038 0.000 0.955 128 L CB -0.019 42.065 42.059 0.043 0.000 1.289 128 L HN 0.298 nan 8.230 nan 0.000 0.542 129 D N -1.121 119.300 120.400 0.034 0.000 2.369 129 D HA 0.173 4.815 4.640 0.003 0.000 0.211 129 D C 1.496 177.810 176.300 0.023 0.000 1.077 129 D CA 0.756 54.773 54.000 0.029 0.000 0.842 129 D CB 0.675 41.493 40.800 0.030 0.000 0.947 129 D HN 0.150 nan 8.370 nan 0.000 0.509 130 G N 0.123 108.937 108.800 0.023 0.000 2.308 130 G HA2 -0.239 3.723 3.960 0.003 0.000 0.221 130 G HA3 -0.239 3.723 3.960 0.003 0.000 0.221 130 G C 0.177 175.088 174.900 0.019 0.000 1.032 130 G CA 0.066 45.177 45.100 0.019 0.000 0.623 130 G HN 0.339 nan 8.290 nan 0.000 0.506 131 L N 2.898 124.134 121.223 0.021 0.000 2.476 131 L HA 0.370 4.712 4.340 0.003 0.000 0.264 131 L C -1.166 175.718 176.870 0.023 0.000 1.224 131 L CA -1.489 53.364 54.840 0.021 0.000 0.821 131 L CB -0.186 41.888 42.059 0.023 0.000 1.101 131 L HN 0.133 nan 8.230 nan 0.000 0.488 132 P HA 0.117 nan 4.420 nan 0.000 0.274 132 P C -0.669 176.647 177.300 0.026 0.000 1.231 132 P CA -0.467 62.646 63.100 0.022 0.000 0.790 132 P CB 0.743 32.454 31.700 0.018 0.000 0.951 133 A N 4.422 127.259 122.820 0.027 0.000 2.609 133 A HA 0.098 4.420 4.320 0.003 0.000 0.232 133 A C -1.503 176.102 177.584 0.034 0.000 1.041 133 A CA -0.530 51.527 52.037 0.032 0.000 0.753 133 A CB -1.656 17.360 19.000 0.027 0.000 0.966 133 A HN 0.491 nan 8.150 nan 0.000 0.510 134 P HA 0.002 nan 4.420 nan 0.000 0.265 134 P C -0.628 176.693 177.300 0.034 0.000 1.193 134 P CA -0.001 63.125 63.100 0.043 0.000 0.765 134 P CB 0.472 32.206 31.700 0.057 0.000 0.823 135 D N 2.137 122.555 120.400 0.029 0.000 2.455 135 D HA 0.026 4.668 4.640 0.003 0.000 0.234 135 D C 1.332 177.645 176.300 0.022 0.000 1.224 135 D CA 0.154 54.168 54.000 0.023 0.000 0.999 135 D CB -0.010 40.802 40.800 0.020 0.000 1.072 135 D HN 0.271 nan 8.370 nan 0.000 0.514 136 T N 2.775 117.341 114.554 0.021 0.000 2.571 136 T HA -0.124 4.228 4.350 0.003 0.000 0.225 136 T C 1.352 176.058 174.700 0.010 0.000 1.319 136 T CA 1.166 63.276 62.100 0.016 0.000 1.602 136 T CB -0.022 68.855 68.868 0.016 0.000 0.979 136 T HN 0.453 nan 8.240 nan 0.000 0.379 137 L N -0.353 120.874 121.223 0.007 0.000 4.126 137 L HA -0.073 4.269 4.340 0.003 0.000 0.410 137 L C -0.114 176.756 176.870 -0.000 0.000 0.804 137 L CA 1.034 55.877 54.840 0.004 0.000 2.157 137 L CB -1.914 40.148 42.059 0.005 0.000 1.460 137 L HN 0.720 nan 8.230 nan 0.000 0.573 138 E N -0.515 119.684 120.200 -0.002 0.000 2.343 138 E HA 0.499 4.851 4.350 0.003 0.000 0.288 138 E C -0.005 176.592 176.600 -0.006 0.000 0.907 138 E CA 0.473 56.868 56.400 -0.008 0.000 0.792 138 E CB 1.917 31.607 29.700 -0.016 0.000 1.275 138 E HN 0.275 nan 8.360 nan 0.000 0.402 139 T N -0.554 113.997 114.554 -0.004 0.000 2.604 139 T HA 0.973 5.325 4.350 0.003 0.000 0.267 139 T C 0.225 174.927 174.700 0.003 0.000 0.923 139 T CA -0.598 61.504 62.100 0.004 0.000 1.077 139 T CB 2.012 70.881 68.868 0.002 0.000 1.392 139 T HN 0.558 nan 8.240 nan 0.000 0.531 140 G N -0.874 107.932 108.800 0.010 0.000 2.404 140 G HA2 0.632 4.594 3.960 0.003 0.000 0.298 140 G HA3 0.632 4.594 3.960 0.003 0.000 0.298 140 G C -0.897 174.012 174.900 0.016 0.000 1.577 140 G CA -0.403 44.704 45.100 0.012 0.000 0.847 140 G HN 1.033 nan 8.290 nan 0.000 0.598 141 A N 0.351 123.178 122.820 0.012 0.000 2.462 141 A HA 0.522 4.844 4.320 0.003 0.000 0.243 141 A C 1.476 179.079 177.584 0.032 0.000 1.076 141 A CA 0.238 52.282 52.037 0.012 0.000 0.773 141 A CB 0.631 19.637 19.000 0.010 0.000 1.010 141 A HN 1.737 nan 8.150 nan 0.000 0.493 142 L N 2.374 123.615 121.223 0.030 0.000 2.552 142 L HA -0.033 4.309 4.340 0.003 0.000 0.227 142 L C 0.937 177.845 176.870 0.063 0.000 1.146 142 L CA 0.491 55.368 54.840 0.062 0.000 0.858 142 L CB -0.249 41.834 42.059 0.041 0.000 0.969 142 L HN 0.711 nan 8.230 nan 0.000 0.451 143 I N -0.421 120.177 120.570 0.046 0.000 3.233 143 I HA -0.001 4.170 4.170 0.003 0.000 0.228 143 I C 0.905 177.051 176.117 0.049 0.000 1.039 143 I CA 1.430 62.758 61.300 0.047 0.000 1.455 143 I CB -1.845 36.176 38.000 0.035 0.000 1.311 143 I HN 0.381 nan 8.210 nan 0.000 0.437 144 T N 0.380 114.958 114.554 0.040 0.000 0.582 144 T HA -0.101 4.251 4.350 0.003 0.000 0.769 144 T C -2.288 172.443 174.700 0.052 0.000 0.992 144 T CA -0.776 61.349 62.100 0.041 0.000 4.053 144 T CB -2.300 66.596 68.868 0.046 0.000 2.289 144 T HN 0.129 nan 8.240 nan 0.000 0.395 145 P HA 0.295 nan 4.420 nan 0.000 0.266 145 P C -1.675 175.675 177.300 0.083 0.000 1.193 145 P CA -0.747 62.381 63.100 0.047 0.000 0.770 145 P CB 0.173 31.886 31.700 0.020 0.000 0.836 146 P HA 0.326 nan 4.420 nan 0.000 0.285 146 P C -0.725 176.722 177.300 0.246 0.000 1.269 146 P CA -0.546 62.675 63.100 0.202 0.000 0.844 146 P CB 0.701 32.484 31.700 0.138 0.000 1.094 147 F N 0.846 120.800 119.950 0.007 0.000 2.595 147 F HA 0.022 4.550 4.527 0.003 0.000 0.359 147 F C 1.601 177.404 175.800 0.005 0.000 1.147 147 F CA 0.289 58.293 58.000 0.006 0.000 1.341 147 F CB -0.448 38.554 39.000 0.004 0.000 1.104 147 F HN 0.199 nan 8.300 nan 0.000 0.603 148 N N 4.672 123.467 118.700 0.158 0.000 2.518 148 N HA 0.079 4.821 4.740 0.003 0.000 0.266 148 N C -2.136 173.442 175.510 0.112 0.000 1.196 148 N CA -1.272 51.837 53.050 0.097 0.000 0.947 148 N CB 0.130 38.648 38.487 0.052 0.000 1.098 148 N HN 0.281 nan 8.380 nan 0.000 0.450 149 P HA 0.024 nan 4.420 nan 0.000 0.286 149 P C 0.256 177.586 177.300 0.049 0.000 1.577 149 P CA 0.571 63.705 63.100 0.056 0.000 0.805 149 P CB -0.072 31.649 31.700 0.035 0.000 1.706 150 L N -1.780 119.481 121.223 0.064 0.000 2.758 150 L HA 0.171 4.513 4.340 0.003 0.000 0.234 150 L C 2.418 179.328 176.870 0.067 0.000 1.049 150 L CA 0.025 54.896 54.840 0.051 0.000 0.908 150 L CB -0.595 41.486 42.059 0.037 0.000 1.362 150 L HN -0.102 nan 8.230 nan 0.000 0.499 151 Q N 1.070 120.930 119.800 0.100 0.000 2.369 151 Q HA 0.042 4.384 4.340 0.003 0.000 0.206 151 Q C 0.301 176.408 176.000 0.179 0.000 0.963 151 Q CA 0.405 56.284 55.803 0.126 0.000 0.894 151 Q CB 0.202 29.012 28.738 0.119 0.000 0.965 151 Q HN 0.352 nan 8.270 nan 0.000 0.475 152 R N 1.422 122.022 120.500 0.167 0.000 2.522 152 R HA 0.050 4.392 4.340 0.003 0.000 0.284 152 R C 0.220 176.553 176.300 0.055 0.000 1.032 152 R CA 0.168 56.324 56.100 0.094 0.000 1.049 152 R CB 0.378 30.681 30.300 0.005 0.000 0.956 152 R HN -0.070 nan 8.270 nan 0.000 0.422 153 T N 4.630 119.215 114.554 0.050 0.000 2.919 153 T HA 0.171 4.522 4.350 0.003 0.000 0.302 153 T C -1.942 172.759 174.700 0.002 0.000 1.031 153 T CA -1.506 60.624 62.100 0.049 0.000 1.127 153 T CB 0.586 69.526 68.868 0.120 0.000 0.952 153 T HN 0.393 nan 8.240 nan 0.000 0.540 154 P HA 0.205 nan 4.420 nan 0.000 0.271 154 P C -0.211 177.055 177.300 -0.058 0.000 1.216 154 P CA -0.285 62.795 63.100 -0.033 0.000 0.776 154 P CB 0.381 32.062 31.700 -0.030 0.000 0.881 155 I N 3.181 123.715 120.570 -0.060 0.000 2.671 155 I HA -0.086 4.085 4.170 0.003 0.000 0.285 155 I C 1.685 177.754 176.117 -0.081 0.000 1.148 155 I CA 0.815 62.072 61.300 -0.072 0.000 1.386 155 I CB -0.185 37.778 38.000 -0.061 0.000 1.406 155 I HN 0.554 nan 8.210 nan 0.000 0.540 156 E N 4.747 124.875 120.200 -0.121 0.000 2.603 156 E HA 0.148 4.500 4.350 0.003 0.000 0.224 156 E C -0.077 176.519 176.600 -0.007 0.000 0.896 156 E CA -0.361 55.975 56.400 -0.107 0.000 1.224 156 E CB 0.408 30.004 29.700 -0.175 0.000 1.206 156 E HN 0.649 nan 8.360 nan 0.000 0.576 157 H N 0.729 119.754 119.070 -0.075 0.000 2.529 157 H HA 0.442 5.000 4.556 0.003 0.000 0.348 157 H C -0.849 174.382 175.328 -0.163 0.000 1.152 157 H CA -1.184 54.790 56.048 -0.123 0.000 1.202 157 H CB 2.939 32.632 29.762 -0.115 0.000 1.562 157 H HN -0.044 nan 8.280 nan 0.000 0.515 158 V N 3.849 123.685 119.914 -0.129 0.000 2.607 158 V HA 0.190 4.312 4.120 0.003 0.000 0.289 158 V C -0.565 175.405 176.094 -0.207 0.000 1.053 158 V CA -0.488 61.669 62.300 -0.239 0.000 0.996 158 V CB 0.919 32.398 31.823 -0.572 0.000 0.995 158 V HN 0.482 nan 8.190 nan 0.000 0.476 159 L N 5.609 126.766 121.223 -0.110 0.000 2.272 159 L HA 0.522 4.864 4.340 0.003 0.000 0.289 159 L C -0.123 176.746 176.870 -0.001 0.000 1.032 159 L CA -0.096 54.713 54.840 -0.053 0.000 0.810 159 L CB 1.301 43.366 42.059 0.009 0.000 1.205 159 L HN 0.745 nan 8.230 nan 0.000 0.422 160 D N 2.821 123.222 120.400 0.002 0.000 2.342 160 D HA 0.013 4.655 4.640 0.003 0.000 0.260 160 D C 1.090 177.456 176.300 0.110 0.000 1.278 160 D CA 0.414 54.474 54.000 0.100 0.000 0.910 160 D CB 1.215 42.071 40.800 0.093 0.000 1.079 160 D HN 0.754 nan 8.370 nan 0.000 0.496 161 T N 0.592 115.229 114.554 0.138 0.000 3.088 161 T HA 0.165 4.517 4.350 0.003 0.000 0.259 161 T C 1.577 176.337 174.700 0.099 0.000 1.122 161 T CA 0.455 62.615 62.100 0.100 0.000 1.095 161 T CB -0.006 68.920 68.868 0.097 0.000 0.930 161 T HN 0.522 nan 8.240 nan 0.000 0.508 162 G N 0.601 109.469 108.800 0.114 0.000 2.168 162 G HA2 -0.228 3.734 3.960 0.003 0.000 0.263 162 G HA3 -0.228 3.734 3.960 0.003 0.000 0.263 162 G C 0.061 175.001 174.900 0.066 0.000 0.977 162 G CA 0.147 45.307 45.100 0.100 0.000 0.659 162 G HN 0.773 nan 8.290 nan 0.000 0.533 163 V N 0.796 120.738 119.914 0.047 0.000 2.350 163 V HA 0.422 4.544 4.120 0.003 0.000 0.285 163 V C 1.539 177.609 176.094 -0.040 0.000 1.014 163 V CA 0.059 62.358 62.300 -0.002 0.000 0.831 163 V CB 1.296 33.118 31.823 -0.000 0.000 1.000 163 V HN 0.399 nan 8.190 nan 0.000 0.433 164 R N 4.219 124.632 120.500 -0.144 0.000 2.094 164 R HA -0.229 4.113 4.340 0.003 0.000 0.239 164 R C 2.185 178.363 176.300 -0.205 0.000 1.137 164 R CA 2.273 58.209 56.100 -0.273 0.000 0.943 164 R CB -0.235 29.735 30.300 -0.551 0.000 0.850 164 R HN 0.829 nan 8.270 nan 0.000 0.433 165 A N 0.647 123.368 122.820 -0.165 0.000 1.917 165 A HA -0.191 4.130 4.320 0.003 0.000 0.219 165 A C 2.153 179.765 177.584 0.047 0.000 1.182 165 A CA 1.763 53.782 52.037 -0.029 0.000 0.633 165 A CB -0.531 18.466 19.000 -0.005 0.000 0.819 165 A HN 0.407 nan 8.150 nan 0.000 0.448 166 I N -0.742 119.866 120.570 0.063 0.000 2.235 166 I HA -0.187 3.985 4.170 0.003 0.000 0.241 166 I C 2.207 178.431 176.117 0.179 0.000 1.085 166 I CA 1.060 62.434 61.300 0.124 0.000 1.378 166 I CB -0.527 37.555 38.000 0.137 0.000 1.076 166 I HN 0.237 nan 8.210 nan 0.000 0.415 167 N N 1.294 120.109 118.700 0.193 0.000 2.061 167 N HA -0.192 4.550 4.740 0.003 0.000 0.193 167 N C 1.774 177.481 175.510 0.328 0.000 1.030 167 N CA 1.967 55.220 53.050 0.338 0.000 0.856 167 N CB -0.387 38.269 38.487 0.280 0.000 1.023 167 N HN 0.402 nan 8.380 nan 0.000 0.424 168 A N 0.008 122.931 122.820 0.172 0.000 1.903 168 A HA 0.127 4.449 4.320 0.003 0.000 0.213 168 A C 2.010 179.773 177.584 0.298 0.000 1.185 168 A CA 0.721 52.887 52.037 0.215 0.000 0.628 168 A CB -0.166 19.007 19.000 0.288 0.000 0.830 168 A HN 0.228 nan 8.150 nan 0.000 0.446 169 L N -1.631 119.687 121.223 0.158 0.000 2.664 169 L HA 0.354 4.696 4.340 0.003 0.000 0.233 169 L C -0.102 176.828 176.870 0.101 0.000 1.113 169 L CA 0.212 55.104 54.840 0.086 0.000 0.896 169 L CB 0.255 42.279 42.059 -0.058 0.000 1.163 169 L HN 0.201 nan 8.230 nan 0.000 0.497 170 L N -0.152 121.146 121.223 0.124 0.000 2.745 170 L HA 0.205 4.547 4.340 0.003 0.000 0.296 170 L C -0.189 176.758 176.870 0.128 0.000 1.362 170 L CA -0.302 54.599 54.840 0.102 0.000 0.724 170 L CB 1.016 43.132 42.059 0.095 0.000 1.069 170 L HN -0.084 nan 8.230 nan 0.000 0.535 171 T N 0.772 115.420 114.554 0.155 0.000 2.867 171 T HA 0.069 4.420 4.350 0.003 0.000 0.290 171 T C 0.368 175.131 174.700 0.105 0.000 1.025 171 T CA 0.285 62.500 62.100 0.191 0.000 1.146 171 T CB 1.161 70.156 68.868 0.211 0.000 1.024 171 T HN 0.000 nan 8.240 nan 0.000 0.519 172 V N 3.568 123.552 119.914 0.116 0.000 2.398 172 V HA 0.590 4.712 4.120 0.003 0.000 0.286 172 V C 0.966 177.071 176.094 0.019 0.000 1.026 172 V CA -0.685 61.656 62.300 0.069 0.000 0.868 172 V CB 1.565 33.473 31.823 0.141 0.000 0.982 172 V HN 1.073 nan 8.190 nan 0.000 0.443 173 G N 3.537 112.326 108.800 -0.019 0.000 2.504 173 G HA2 0.423 4.385 3.960 0.003 0.000 0.288 173 G HA3 0.423 4.385 3.960 0.003 0.000 0.288 173 G C -0.191 174.684 174.900 -0.041 0.000 1.182 173 G CA -0.686 44.390 45.100 -0.039 0.000 0.894 173 G HN 0.688 nan 8.290 nan 0.000 0.521 174 R N 0.058 120.529 120.500 -0.048 0.000 2.316 174 R HA 0.420 4.762 4.340 0.003 0.000 0.314 174 R C 1.022 177.277 176.300 -0.074 0.000 1.069 174 R CA 0.968 57.029 56.100 -0.064 0.000 0.959 174 R CB -0.069 30.177 30.300 -0.090 0.000 0.987 174 R HN 1.203 nan 8.270 nan 0.000 0.446 175 G N 2.752 111.510 108.800 -0.071 0.000 2.144 175 G HA2 -0.260 3.701 3.960 0.003 0.000 0.218 175 G HA3 -0.260 3.701 3.960 0.003 0.000 0.218 175 G C -0.041 174.815 174.900 -0.073 0.000 0.988 175 G CA 0.003 45.054 45.100 -0.082 0.000 0.659 175 G HN 0.623 nan 8.290 nan 0.000 0.522 176 Q N -0.342 119.414 119.800 -0.074 0.000 2.260 176 Q HA 0.670 5.012 4.340 0.003 0.000 0.242 176 Q C 0.102 176.039 176.000 -0.104 0.000 0.932 176 Q CA -0.592 55.161 55.803 -0.084 0.000 0.891 176 Q CB 0.523 29.205 28.738 -0.092 0.000 1.222 176 Q HN 0.316 nan 8.270 nan 0.000 0.453 177 R N 2.337 122.793 120.500 -0.074 0.000 2.288 177 R HA 0.393 4.735 4.340 0.003 0.000 0.326 177 R C -0.753 175.507 176.300 -0.067 0.000 0.959 177 R CA -0.131 55.960 56.100 -0.016 0.000 0.834 177 R CB 0.995 31.344 30.300 0.082 0.000 1.157 177 R HN 0.497 nan 8.270 nan 0.000 0.470 178 M N 0.983 120.432 119.600 -0.251 0.000 2.644 178 M HA 0.538 5.020 4.480 0.003 0.000 0.316 178 M C 0.505 176.803 176.300 -0.003 0.000 1.200 178 M CA -0.871 54.267 55.300 -0.270 0.000 0.944 178 M CB 2.038 34.151 32.600 -0.812 0.000 1.691 178 M HN 0.661 nan 8.290 nan 0.000 0.471 179 G N 1.164 110.115 108.800 0.253 0.000 2.432 179 G HA2 0.682 4.643 3.960 0.003 0.000 0.331 179 G HA3 0.682 4.643 3.960 0.003 0.000 0.331 179 G C -1.972 173.258 174.900 0.549 0.000 1.170 179 G CA -0.396 44.979 45.100 0.459 0.000 0.943 179 G HN 0.534 nan 8.290 nan 0.000 0.483 180 L N 1.448 122.908 121.223 0.396 0.000 2.345 180 L HA 0.633 4.975 4.340 0.003 0.000 0.274 180 L C -1.429 175.586 176.870 0.242 0.000 0.999 180 L CA -1.128 53.948 54.840 0.393 0.000 0.849 180 L CB 0.632 42.859 42.059 0.280 0.000 1.220 180 L HN 0.402 nan 8.230 nan 0.000 0.422 181 F N 4.972 124.998 119.950 0.126 0.000 2.385 181 F HA 0.782 5.311 4.527 0.003 0.000 0.360 181 F C 0.591 176.441 175.800 0.084 0.000 1.122 181 F CA -0.365 57.685 58.000 0.082 0.000 1.090 181 F CB 1.496 40.527 39.000 0.052 0.000 1.150 181 F HN 0.668 nan 8.300 nan 0.000 0.472 182 A N 2.315 125.224 122.820 0.149 0.000 2.604 182 A HA 0.768 5.090 4.320 0.003 0.000 0.295 182 A C -0.461 177.171 177.584 0.080 0.000 1.067 182 A CA -0.451 51.661 52.037 0.126 0.000 0.683 182 A CB 0.875 19.945 19.000 0.116 0.000 1.281 182 A HN 0.802 nan 8.150 nan 0.000 0.407 183 G N -0.258 108.593 108.800 0.084 0.000 2.532 183 G HA2 0.515 4.477 3.960 0.003 0.000 0.291 183 G HA3 0.515 4.477 3.960 0.003 0.000 0.291 183 G C 0.297 175.232 174.900 0.059 0.000 1.349 183 G CA 0.366 45.505 45.100 0.065 0.000 1.038 183 G HN 1.326 nan 8.290 nan 0.000 0.518 184 S N -1.572 114.159 115.700 0.051 0.000 2.565 184 S HA 0.460 4.932 4.470 0.003 0.000 0.274 184 S C 1.212 175.848 174.600 0.060 0.000 1.309 184 S CA 0.905 59.134 58.200 0.048 0.000 1.043 184 S CB 0.419 63.642 63.200 0.038 0.000 0.939 184 S HN 2.238 nan 8.310 nan 0.000 0.504 185 G N 1.903 110.740 108.800 0.061 0.000 2.147 185 G HA2 -0.226 3.736 3.960 0.003 0.000 0.244 185 G HA3 -0.226 3.736 3.960 0.003 0.000 0.244 185 G C 0.430 175.401 174.900 0.117 0.000 1.005 185 G CA 0.446 45.590 45.100 0.075 0.000 0.713 185 G HN 1.721 nan 8.290 nan 0.000 0.515 186 V N -3.596 116.395 119.914 0.128 0.000 3.528 186 V HA 0.685 4.807 4.120 0.003 0.000 0.294 186 V C 1.667 177.909 176.094 0.247 0.000 1.404 186 V CA 0.995 63.414 62.300 0.200 0.000 1.065 186 V CB 0.199 32.116 31.823 0.157 0.000 0.904 186 V HN 2.146 nan 8.190 nan 0.000 0.435 187 G N 1.240 110.115 108.800 0.126 0.000 2.134 187 G HA2 -0.282 3.680 3.960 0.003 0.000 0.209 187 G HA3 -0.282 3.680 3.960 0.003 0.000 0.209 187 G C 0.842 175.770 174.900 0.046 0.000 0.993 187 G CA 0.525 45.653 45.100 0.047 0.000 0.669 187 G HN 0.582 nan 8.290 nan 0.000 0.519 188 K N 0.634 121.071 120.400 0.061 0.000 2.020 188 K HA -0.118 4.204 4.320 0.003 0.000 0.212 188 K C 2.489 179.111 176.600 0.037 0.000 1.050 188 K CA 2.149 58.466 56.287 0.050 0.000 0.929 188 K CB -0.401 32.126 32.500 0.045 0.000 0.714 188 K HN 0.335 nan 8.250 nan 0.000 0.443 189 S N 0.447 116.177 115.700 0.051 0.000 2.368 189 S HA -0.108 4.364 4.470 0.003 0.000 0.225 189 S C 1.953 176.611 174.600 0.097 0.000 1.030 189 S CA 1.348 59.624 58.200 0.127 0.000 0.999 189 S CB -0.139 63.159 63.200 0.163 0.000 0.844 189 S HN 0.181 nan 8.310 nan 0.000 0.459 190 V N 1.716 121.623 119.914 -0.013 0.000 2.515 190 V HA -0.098 4.024 4.120 0.003 0.000 0.250 190 V C 2.157 178.182 176.094 -0.115 0.000 1.058 190 V CA 1.260 63.494 62.300 -0.109 0.000 1.064 190 V CB -0.551 31.168 31.823 -0.173 0.000 0.675 190 V HN 0.361 nan 8.190 nan 0.000 0.461 191 L N -0.374 120.811 121.223 -0.063 0.000 2.072 191 L HA -0.044 4.297 4.340 0.003 0.000 0.205 191 L C 2.123 178.929 176.870 -0.106 0.000 1.079 191 L CA 1.777 56.571 54.840 -0.076 0.000 0.752 191 L CB -0.511 41.529 42.059 -0.032 0.000 0.906 191 L HN 0.193 nan 8.230 nan 0.000 0.436 192 L N -0.645 120.550 121.223 -0.047 0.000 2.131 192 L HA -0.101 4.241 4.340 0.003 0.000 0.210 192 L C 2.455 179.318 176.870 -0.011 0.000 1.092 192 L CA 1.090 55.913 54.840 -0.029 0.000 0.759 192 L CB -1.273 40.833 42.059 0.078 0.000 0.903 192 L HN 0.469 nan 8.230 nan 0.000 0.435 193 G N -0.407 108.363 108.800 -0.049 0.000 2.408 193 G HA2 -0.212 3.750 3.960 0.003 0.000 0.217 193 G HA3 -0.212 3.750 3.960 0.003 0.000 0.217 193 G C 1.646 176.353 174.900 -0.322 0.000 1.150 193 G CA 0.383 45.341 45.100 -0.237 0.000 0.776 193 G HN 0.171 nan 8.290 nan 0.000 0.542 194 M N -0.050 119.369 119.600 -0.301 0.000 2.117 194 M HA 0.033 4.514 4.480 0.003 0.000 0.262 194 M C 2.738 178.844 176.300 -0.324 0.000 1.065 194 M CA 1.349 56.426 55.300 -0.371 0.000 1.114 194 M CB -0.356 32.136 32.600 -0.181 0.000 1.361 194 M HN 0.200 nan 8.290 nan 0.000 0.408 195 M N -0.248 119.222 119.600 -0.218 0.000 2.175 195 M HA -0.093 4.389 4.480 0.003 0.000 0.264 195 M C 2.377 178.581 176.300 -0.161 0.000 1.063 195 M CA 1.508 56.700 55.300 -0.180 0.000 1.119 195 M CB -0.625 31.803 32.600 -0.287 0.000 1.377 195 M HN 0.326 nan 8.290 nan 0.000 0.415 196 A N 0.191 122.909 122.820 -0.169 0.000 2.121 196 A HA -0.095 4.227 4.320 0.003 0.000 0.218 196 A C 2.136 179.614 177.584 -0.177 0.000 1.154 196 A CA 1.335 53.296 52.037 -0.126 0.000 0.679 196 A CB -0.419 18.543 19.000 -0.064 0.000 0.795 196 A HN 0.439 nan 8.150 nan 0.000 0.458 197 R N -2.755 117.554 120.500 -0.318 0.000 2.195 197 R HA 0.197 4.539 4.340 0.003 0.000 0.197 197 R C 1.245 177.401 176.300 -0.239 0.000 0.990 197 R CA 0.836 56.702 56.100 -0.390 0.000 1.048 197 R CB 0.013 29.905 30.300 -0.680 0.000 0.997 197 R HN 0.708 nan 8.270 nan 0.000 0.502 198 Y N -0.474 119.796 120.300 -0.051 0.000 2.498 198 Y HA 0.231 4.783 4.550 0.003 0.000 0.259 198 Y C 0.671 176.557 175.900 -0.024 0.000 1.086 198 Y CA -0.628 57.451 58.100 -0.035 0.000 1.287 198 Y CB 0.612 39.047 38.460 -0.041 0.000 1.146 198 Y HN -0.160 nan 8.280 nan 0.000 0.523 199 T N 3.027 117.640 114.554 0.098 0.000 2.946 199 T HA -0.024 4.327 4.350 0.003 0.000 0.312 199 T C 0.605 175.340 174.700 0.058 0.000 1.066 199 T CA -0.077 62.062 62.100 0.066 0.000 1.138 199 T CB 0.268 69.152 68.868 0.028 0.000 1.014 199 T HN 0.087 nan 8.240 nan 0.000 0.544 200 R N 2.261 122.791 120.500 0.050 0.000 3.701 200 R HA 0.474 4.816 4.340 0.003 0.000 0.210 200 R C 0.045 176.361 176.300 0.026 0.000 1.598 200 R CA -0.150 55.971 56.100 0.035 0.000 1.427 200 R CB -0.497 29.817 30.300 0.023 0.000 1.339 200 R HN 0.660 nan 8.270 nan 0.000 0.720 201 A N 0.404 123.239 122.820 0.025 0.000 2.387 201 A HA 0.398 4.719 4.320 0.003 0.000 0.298 201 A C 0.413 178.005 177.584 0.013 0.000 1.165 201 A CA -0.703 51.353 52.037 0.033 0.000 0.814 201 A CB 1.347 20.358 19.000 0.018 0.000 1.357 201 A HN 0.346 nan 8.150 nan 0.000 0.443 202 D N -0.944 119.461 120.400 0.009 0.000 2.162 202 D HA 0.131 4.773 4.640 0.003 0.000 0.205 202 D C 0.131 176.344 176.300 -0.144 0.000 0.964 202 D CA 1.652 55.622 54.000 -0.050 0.000 0.847 202 D CB 0.313 41.079 40.800 -0.056 0.000 0.988 202 D HN 0.258 nan 8.370 nan 0.000 0.480 203 V N 0.895 120.693 119.914 -0.194 0.000 3.007 203 V HA 0.447 4.568 4.120 0.003 0.000 0.311 203 V C -0.533 175.440 176.094 -0.201 0.000 1.120 203 V CA -0.846 61.263 62.300 -0.318 0.000 0.980 203 V CB 2.896 34.267 31.823 -0.752 0.000 1.033 203 V HN -0.095 nan 8.190 nan 0.000 0.429 204 I N 2.974 123.438 120.570 -0.176 0.000 2.466 204 I HA 0.637 4.809 4.170 0.003 0.000 0.289 204 I C -0.708 175.364 176.117 -0.076 0.000 1.026 204 I CA -0.965 60.279 61.300 -0.094 0.000 1.078 204 I CB 2.119 40.081 38.000 -0.063 0.000 1.249 204 I HN 0.555 nan 8.210 nan 0.000 0.429 205 V N 5.102 124.990 119.914 -0.044 0.000 2.487 205 V HA 0.692 4.814 4.120 0.003 0.000 0.298 205 V C -0.811 175.262 176.094 -0.034 0.000 1.028 205 V CA -0.488 61.800 62.300 -0.021 0.000 0.860 205 V CB 1.766 33.596 31.823 0.013 0.000 0.991 205 V HN 0.403 nan 8.190 nan 0.000 0.427 206 V N 4.994 124.891 119.914 -0.029 0.000 2.409 206 V HA 0.785 4.907 4.120 0.003 0.000 0.291 206 V C 0.873 176.921 176.094 -0.078 0.000 1.020 206 V CA 0.187 62.454 62.300 -0.056 0.000 0.848 206 V CB 1.597 33.413 31.823 -0.012 0.000 0.990 206 V HN 1.207 nan 8.190 nan 0.000 0.430 207 G N 5.030 113.770 108.800 -0.101 0.000 2.347 207 G HA2 0.629 4.590 3.960 0.003 0.000 0.314 207 G HA3 0.629 4.590 3.960 0.003 0.000 0.314 207 G C -0.737 174.095 174.900 -0.114 0.000 1.126 207 G CA -0.449 44.603 45.100 -0.080 0.000 0.929 207 G HN 0.635 nan 8.290 nan 0.000 0.441 208 L N 4.705 125.867 121.223 -0.102 0.000 2.335 208 L HA 0.334 4.676 4.340 0.003 0.000 0.268 208 L C -0.515 176.324 176.870 -0.051 0.000 1.037 208 L CA -0.774 53.989 54.840 -0.129 0.000 0.895 208 L CB 0.988 42.950 42.059 -0.163 0.000 1.266 208 L HN 0.299 nan 8.230 nan 0.000 0.439 209 I N 2.662 123.213 120.570 -0.031 0.000 2.306 209 I HA 0.331 4.502 4.170 0.003 0.000 0.288 209 I C 1.245 177.372 176.117 0.018 0.000 1.036 209 I CA -0.212 61.099 61.300 0.018 0.000 1.221 209 I CB 0.595 38.631 38.000 0.061 0.000 1.385 209 I HN 0.812 nan 8.210 nan 0.000 0.472 210 G N 4.711 113.520 108.800 0.016 0.000 2.148 210 G HA2 -0.200 3.762 3.960 0.003 0.000 0.254 210 G HA3 -0.200 3.762 3.960 0.003 0.000 0.254 210 G C 0.261 175.160 174.900 -0.002 0.000 0.981 210 G CA -0.230 44.877 45.100 0.011 0.000 0.670 210 G HN 0.567 nan 8.290 nan 0.000 0.528 211 E N 0.371 120.561 120.200 -0.016 0.000 2.349 211 E HA 0.341 4.693 4.350 0.003 0.000 0.265 211 E C 0.998 177.593 176.600 -0.008 0.000 1.064 211 E CA -0.579 55.808 56.400 -0.022 0.000 0.886 211 E CB 0.651 30.320 29.700 -0.052 0.000 1.036 211 E HN 0.466 nan 8.360 nan 0.000 0.413 212 R N 0.349 120.848 120.500 -0.001 0.000 2.623 212 R HA 0.051 4.393 4.340 0.003 0.000 0.271 212 R C 1.627 177.933 176.300 0.010 0.000 1.043 212 R CA 0.391 56.495 56.100 0.006 0.000 1.083 212 R CB 0.140 30.445 30.300 0.009 0.000 0.974 212 R HN 0.713 nan 8.270 nan 0.000 0.436 213 G N 2.992 111.799 108.800 0.012 0.000 2.513 213 G HA2 -0.369 3.593 3.960 0.003 0.000 0.219 213 G HA3 -0.369 3.593 3.960 0.003 0.000 0.219 213 G C 1.344 176.258 174.900 0.024 0.000 1.160 213 G CA 1.223 46.333 45.100 0.017 0.000 0.767 213 G HN 0.742 nan 8.290 nan 0.000 0.571 214 R N 0.497 121.010 120.500 0.022 0.000 2.189 214 R HA 0.096 4.438 4.340 0.003 0.000 0.223 214 R C 2.039 178.361 176.300 0.037 0.000 1.092 214 R CA 1.584 57.700 56.100 0.026 0.000 0.989 214 R CB -0.396 29.916 30.300 0.020 0.000 0.876 214 R HN 0.438 nan 8.270 nan 0.000 0.457 215 E N 1.043 121.266 120.200 0.037 0.000 2.158 215 E HA -0.058 4.294 4.350 0.003 0.000 0.191 215 E C 2.062 178.714 176.600 0.086 0.000 0.982 215 E CA 0.892 57.325 56.400 0.054 0.000 0.823 215 E CB 0.071 29.792 29.700 0.035 0.000 0.766 215 E HN 0.124 nan 8.360 nan 0.000 0.468 216 V N 2.337 122.286 119.914 0.058 0.000 2.237 216 V HA -0.288 3.833 4.120 0.003 0.000 0.245 216 V C 2.517 178.683 176.094 0.119 0.000 1.046 216 V CA 2.020 64.363 62.300 0.073 0.000 1.007 216 V CB -0.455 31.388 31.823 0.034 0.000 0.638 216 V HN 0.219 nan 8.190 nan 0.000 0.445 217 K N -0.034 120.412 120.400 0.076 0.000 2.074 217 K HA -0.306 4.016 4.320 0.003 0.000 0.209 217 K C 1.887 178.526 176.600 0.064 0.000 1.048 217 K CA 2.413 58.738 56.287 0.063 0.000 0.926 217 K CB -0.358 32.166 32.500 0.040 0.000 0.713 217 K HN 0.535 nan 8.250 nan 0.000 0.444 218 D N -0.442 119.999 120.400 0.068 0.000 2.144 218 D HA -0.164 4.478 4.640 0.003 0.000 0.200 218 D C 1.728 178.059 176.300 0.052 0.000 0.978 218 D CA 0.792 54.821 54.000 0.048 0.000 0.833 218 D CB -0.111 40.716 40.800 0.045 0.000 0.961 218 D HN 0.298 nan 8.370 nan 0.000 0.470 219 F N 0.497 120.432 119.950 -0.025 0.000 2.146 219 F HA 0.032 4.560 4.527 0.002 0.000 0.298 219 F C 1.925 177.704 175.800 -0.035 0.000 1.096 219 F CA 1.137 59.115 58.000 -0.036 0.000 1.275 219 F CB -0.157 38.821 39.000 -0.037 0.000 1.008 219 F HN -0.039 nan 8.300 nan 0.000 0.480 220 I N 0.152 120.808 120.570 0.144 0.000 2.252 220 I HA -0.230 3.942 4.170 0.003 0.000 0.245 220 I C 2.140 178.222 176.117 -0.059 0.000 1.102 220 I CA 1.601 62.930 61.300 0.049 0.000 1.385 220 I CB -0.417 37.649 38.000 0.111 0.000 1.064 220 I HN 0.192 nan 8.210 nan 0.000 0.414 221 E N 0.358 120.536 120.200 -0.037 0.000 2.086 221 E HA -0.071 4.281 4.350 0.003 0.000 0.190 221 E C 1.628 178.185 176.600 -0.070 0.000 0.975 221 E CA 0.773 57.146 56.400 -0.044 0.000 0.813 221 E CB 0.101 29.791 29.700 -0.016 0.000 0.768 221 E HN 0.442 nan 8.360 nan 0.000 0.457 222 N N 0.101 118.751 118.700 -0.084 0.000 2.454 222 N HA 0.037 4.779 4.740 0.003 0.000 0.177 222 N C 1.698 177.126 175.510 -0.137 0.000 1.049 222 N CA 0.455 53.458 53.050 -0.079 0.000 0.887 222 N CB 0.517 38.978 38.487 -0.044 0.000 1.095 222 N HN 0.087 nan 8.380 nan 0.000 0.446 223 I N 0.574 120.980 120.570 -0.272 0.000 2.296 223 I HA -0.044 4.128 4.170 0.003 0.000 0.242 223 I C 2.047 177.886 176.117 -0.463 0.000 1.087 223 I CA 0.650 61.704 61.300 -0.410 0.000 1.393 223 I CB -0.773 36.829 38.000 -0.663 0.000 1.093 223 I HN 0.002 nan 8.210 nan 0.000 0.421 224 L N 0.453 121.332 121.223 -0.572 0.000 2.072 224 L HA 0.161 4.502 4.340 0.003 0.000 0.205 224 L C 1.337 178.079 176.870 -0.213 0.000 1.079 224 L CA 1.546 56.139 54.840 -0.412 0.000 0.752 224 L CB -0.865 40.962 42.059 -0.387 0.000 0.906 224 L HN 0.501 nan 8.230 nan 0.000 0.436 225 G N -1.269 107.436 108.800 -0.158 0.000 2.750 225 G HA2 -0.250 3.712 3.960 0.003 0.000 0.228 225 G HA3 -0.250 3.712 3.960 0.003 0.000 0.228 225 G C -1.880 172.980 174.900 -0.067 0.000 1.367 225 G CA -0.088 44.963 45.100 -0.083 0.000 0.871 225 G HN 0.182 nan 8.290 nan 0.000 0.560 226 P HA 0.061 nan 4.420 nan 0.000 0.221 226 P C 0.817 178.097 177.300 -0.034 0.000 1.155 226 P CA 1.716 64.796 63.100 -0.034 0.000 0.812 226 P CB 0.097 31.781 31.700 -0.027 0.000 0.801 227 D N 0.309 120.689 120.400 -0.034 0.000 2.162 227 D HA -0.050 4.591 4.640 0.003 0.000 0.203 227 D C 2.334 178.605 176.300 -0.049 0.000 0.967 227 D CA 1.437 55.420 54.000 -0.029 0.000 0.840 227 D CB -0.986 39.807 40.800 -0.012 0.000 0.972 227 D HN 0.214 nan 8.370 nan 0.000 0.482 228 G N 0.869 109.623 108.800 -0.078 0.000 2.403 228 G HA2 -0.219 3.743 3.960 0.003 0.000 0.216 228 G HA3 -0.219 3.743 3.960 0.003 0.000 0.216 228 G C 1.754 176.610 174.900 -0.073 0.000 1.154 228 G CA 0.082 45.120 45.100 -0.103 0.000 0.784 228 G HN 0.159 nan 8.290 nan 0.000 0.538 229 R N 0.493 120.957 120.500 -0.061 0.000 2.073 229 R HA -0.008 4.334 4.340 0.003 0.000 0.234 229 R C 3.003 179.288 176.300 -0.025 0.000 1.134 229 R CA 1.189 57.269 56.100 -0.033 0.000 0.952 229 R CB -0.466 29.819 30.300 -0.026 0.000 0.850 229 R HN 0.329 nan 8.270 nan 0.000 0.433 230 A N 1.936 124.740 122.820 -0.027 0.000 2.024 230 A HA -0.191 4.131 4.320 0.003 0.000 0.220 230 A C 1.899 179.464 177.584 -0.032 0.000 1.164 230 A CA 1.517 53.541 52.037 -0.022 0.000 0.643 230 A CB -0.416 18.573 19.000 -0.019 0.000 0.806 230 A HN 0.428 nan 8.150 nan 0.000 0.451 231 R N -0.378 120.095 120.500 -0.045 0.000 2.393 231 R HA 0.219 4.561 4.340 0.003 0.000 0.244 231 R C 0.185 176.432 176.300 -0.089 0.000 0.920 231 R CA 0.636 56.696 56.100 -0.066 0.000 1.076 231 R CB -0.131 30.133 30.300 -0.060 0.000 1.119 231 R HN 0.442 nan 8.270 nan 0.000 0.524 232 S N -0.726 114.937 115.700 -0.063 0.000 2.697 232 S HA 0.623 5.095 4.470 0.003 0.000 0.289 232 S C -0.727 173.860 174.600 -0.020 0.000 1.149 232 S CA -0.801 57.363 58.200 -0.060 0.000 0.850 232 S CB 2.353 65.534 63.200 -0.033 0.000 1.151 232 S HN -0.064 nan 8.310 nan 0.000 0.491 233 V N 1.451 121.362 119.914 -0.005 0.000 2.444 233 V HA 0.584 4.706 4.120 0.003 0.000 0.294 233 V C -0.884 175.219 176.094 0.014 0.000 1.022 233 V CA -0.603 61.713 62.300 0.027 0.000 0.850 233 V CB 1.455 33.321 31.823 0.073 0.000 0.992 233 V HN 0.800 nan 8.190 nan 0.000 0.426 234 V N 5.970 125.899 119.914 0.025 0.000 2.384 234 V HA 0.503 4.625 4.120 0.003 0.000 0.287 234 V C -0.314 175.791 176.094 0.019 0.000 1.020 234 V CA -0.528 61.790 62.300 0.029 0.000 0.850 234 V CB 1.780 33.647 31.823 0.072 0.000 0.987 234 V HN 0.587 nan 8.190 nan 0.000 0.436 235 I N 4.368 124.938 120.570 -0.000 0.000 2.330 235 I HA 0.635 4.807 4.170 0.003 0.000 0.289 235 I C 0.402 176.536 176.117 0.029 0.000 1.001 235 I CA -0.352 60.966 61.300 0.029 0.000 1.193 235 I CB 1.427 39.441 38.000 0.023 0.000 1.345 235 I HN 0.691 nan 8.210 nan 0.000 0.461 236 A N 5.603 128.451 122.820 0.046 0.000 2.303 236 A HA 0.853 5.175 4.320 0.003 0.000 0.320 236 A C -0.108 177.499 177.584 0.039 0.000 1.192 236 A CA -0.518 51.537 52.037 0.029 0.000 0.821 236 A CB 1.155 20.173 19.000 0.030 0.000 1.188 236 A HN 0.813 nan 8.150 nan 0.000 0.492 237 A N 4.749 127.587 122.820 0.030 0.000 2.943 237 A HA 0.695 5.017 4.320 0.003 0.000 0.327 237 A C -2.972 174.625 177.584 0.022 0.000 1.141 237 A CA -1.407 50.651 52.037 0.035 0.000 0.773 237 A CB 0.286 19.317 19.000 0.052 0.000 1.143 237 A HN 0.526 nan 8.150 nan 0.000 0.463 238 P HA 0.219 nan 4.420 nan 0.000 0.271 238 P C 1.293 178.598 177.300 0.009 0.000 1.233 238 P CA 0.474 63.579 63.100 0.009 0.000 0.789 238 P CB 0.799 32.506 31.700 0.011 0.000 0.951 239 A N 1.954 124.777 122.820 0.005 0.000 1.948 239 A HA -0.229 4.093 4.320 0.003 0.000 0.220 239 A C 1.649 179.234 177.584 0.001 0.000 1.177 239 A CA 2.191 54.230 52.037 0.003 0.000 0.636 239 A CB -1.529 17.471 19.000 0.001 0.000 0.815 239 A HN 0.732 nan 8.150 nan 0.000 0.449 240 D N -0.910 119.492 120.400 0.002 0.000 2.363 240 D HA 0.039 4.680 4.640 0.003 0.000 0.226 240 D C 0.625 176.925 176.300 0.000 0.000 1.020 240 D CA 0.256 54.256 54.000 0.000 0.000 0.892 240 D CB -0.271 40.530 40.800 0.002 0.000 0.900 240 D HN 0.236 nan 8.370 nan 0.000 0.531 241 V N 0.635 120.551 119.914 0.003 0.000 3.295 241 V HA 0.092 4.214 4.120 0.003 0.000 0.308 241 V C 0.625 176.719 176.094 -0.001 0.000 1.068 241 V CA -0.717 61.585 62.300 0.004 0.000 1.062 241 V CB 1.609 33.438 31.823 0.011 0.000 1.162 241 V HN 0.214 nan 8.190 nan 0.000 0.456 242 S N 3.099 118.798 115.700 -0.001 0.000 2.537 242 S HA 0.124 4.596 4.470 0.003 0.000 0.286 242 S C -1.113 173.484 174.600 -0.006 0.000 1.299 242 S CA -0.776 57.419 58.200 -0.007 0.000 1.067 242 S CB 0.766 63.962 63.200 -0.007 0.000 0.864 242 S HN 0.623 nan 8.310 nan 0.000 0.494 243 P HA -0.154 nan 4.420 nan 0.000 0.218 243 P C 1.431 178.721 177.300 -0.017 0.000 1.146 243 P CA 1.209 64.295 63.100 -0.023 0.000 0.813 243 P CB 0.007 31.681 31.700 -0.043 0.000 0.778 244 L N -1.363 119.853 121.223 -0.013 0.000 2.093 244 L HA -0.100 4.242 4.340 0.003 0.000 0.208 244 L C 2.813 179.692 176.870 0.016 0.000 1.085 244 L CA 1.042 55.880 54.840 -0.003 0.000 0.755 244 L CB -0.834 41.221 42.059 -0.006 0.000 0.904 244 L HN -0.080 nan 8.230 nan 0.000 0.435 245 L N -0.705 120.527 121.223 0.015 0.000 2.141 245 L HA -0.150 4.192 4.340 0.003 0.000 0.209 245 L C 2.806 179.706 176.870 0.050 0.000 1.094 245 L CA 1.011 55.866 54.840 0.026 0.000 0.763 245 L CB -0.271 41.798 42.059 0.017 0.000 0.908 245 L HN 0.180 nan 8.230 nan 0.000 0.437 246 R N -1.031 119.498 120.500 0.049 0.000 2.075 246 R HA -0.109 4.233 4.340 0.003 0.000 0.232 246 R C 2.321 178.705 176.300 0.140 0.000 1.126 246 R CA 1.132 57.279 56.100 0.077 0.000 0.963 246 R CB -0.168 30.166 30.300 0.056 0.000 0.858 246 R HN 0.241 nan 8.270 nan 0.000 0.435 247 M N 0.495 120.167 119.600 0.120 0.000 2.067 247 M HA -0.219 4.263 4.480 0.003 0.000 0.260 247 M C 2.374 178.805 176.300 0.219 0.000 1.069 247 M CA 1.710 57.130 55.300 0.202 0.000 1.117 247 M CB -0.950 31.688 32.600 0.063 0.000 1.334 247 M HN 0.204 nan 8.290 nan 0.000 0.407 248 Q N -0.157 119.718 119.800 0.125 0.000 2.170 248 Q HA -0.125 4.217 4.340 0.003 0.000 0.203 248 Q C 1.910 177.990 176.000 0.134 0.000 0.976 248 Q CA 1.815 57.678 55.803 0.102 0.000 0.858 248 Q CB -0.285 28.478 28.738 0.042 0.000 0.907 248 Q HN 0.579 nan 8.270 nan 0.000 0.433 249 G N 0.196 109.076 108.800 0.134 0.000 2.418 249 G HA2 -0.232 3.730 3.960 0.003 0.000 0.217 249 G HA3 -0.232 3.730 3.960 0.003 0.000 0.217 249 G C 1.429 176.410 174.900 0.135 0.000 1.158 249 G CA 0.767 45.957 45.100 0.151 0.000 0.771 249 G HN 0.494 nan 8.290 nan 0.000 0.545 250 A N 1.051 123.939 122.820 0.112 0.000 1.930 250 A HA 0.371 4.693 4.320 0.003 0.000 0.217 250 A C 2.778 180.372 177.584 0.018 0.000 1.175 250 A CA 2.004 54.049 52.037 0.013 0.000 0.627 250 A CB -0.660 18.265 19.000 -0.126 0.000 0.815 250 A HN 0.713 nan 8.150 nan 0.000 0.443 251 A N -1.719 121.155 122.820 0.091 0.000 1.930 251 A HA -0.108 4.214 4.320 0.003 0.000 0.217 251 A C 2.133 179.813 177.584 0.160 0.000 1.175 251 A CA 1.444 53.543 52.037 0.103 0.000 0.627 251 A CB -0.730 18.346 19.000 0.126 0.000 0.815 251 A HN 0.712 nan 8.150 nan 0.000 0.443 252 Y N -0.032 120.279 120.300 0.019 0.000 2.220 252 Y HA -0.041 4.510 4.550 0.002 0.000 0.291 252 Y C 2.689 178.597 175.900 0.013 0.000 1.129 252 Y CA 0.843 58.952 58.100 0.014 0.000 1.161 252 Y CB -0.105 38.365 38.460 0.017 0.000 0.997 252 Y HN 0.361 nan 8.280 nan 0.000 0.522 253 A N -0.524 122.278 122.820 -0.031 0.000 1.933 253 A HA -0.175 4.146 4.320 0.003 0.000 0.218 253 A C 2.112 179.653 177.584 -0.071 0.000 1.175 253 A CA 2.129 54.089 52.037 -0.127 0.000 0.628 253 A CB -1.169 17.789 19.000 -0.070 0.000 0.814 253 A HN 0.481 nan 8.150 nan 0.000 0.444 254 T N -0.765 113.779 114.554 -0.015 0.000 2.777 254 T HA -0.110 4.241 4.350 0.003 0.000 0.266 254 T C 2.113 176.821 174.700 0.014 0.000 1.040 254 T CA 1.658 63.762 62.100 0.006 0.000 1.141 254 T CB -0.191 68.690 68.868 0.022 0.000 0.868 254 T HN 0.494 nan 8.240 nan 0.000 0.444 255 R N 1.055 121.576 120.500 0.035 0.000 2.115 255 R HA 0.118 4.459 4.340 0.003 0.000 0.230 255 R C 2.057 178.345 176.300 -0.020 0.000 1.111 255 R CA 1.181 57.309 56.100 0.046 0.000 0.976 255 R CB -0.760 29.618 30.300 0.129 0.000 0.870 255 R HN 0.443 nan 8.270 nan 0.000 0.445 256 I N -0.089 120.421 120.570 -0.100 0.000 2.353 256 I HA -0.128 4.044 4.170 0.003 0.000 0.248 256 I C 2.220 178.317 176.117 -0.033 0.000 1.119 256 I CA 1.134 62.329 61.300 -0.174 0.000 1.417 256 I CB -0.346 37.502 38.000 -0.254 0.000 1.078 256 I HN 0.242 nan 8.210 nan 0.000 0.421 257 A N 0.499 123.347 122.820 0.047 0.000 1.969 257 A HA -0.184 4.138 4.320 0.003 0.000 0.218 257 A C 2.193 179.827 177.584 0.083 0.000 1.169 257 A CA 1.430 53.541 52.037 0.124 0.000 0.635 257 A CB -0.468 18.563 19.000 0.052 0.000 0.810 257 A HN 0.422 nan 8.150 nan 0.000 0.445 258 E N -0.523 119.695 120.200 0.031 0.000 2.072 258 E HA -0.208 4.144 4.350 0.003 0.000 0.191 258 E C 1.682 178.301 176.600 0.030 0.000 0.985 258 E CA 1.224 57.644 56.400 0.033 0.000 0.801 258 E CB -0.172 29.556 29.700 0.048 0.000 0.750 258 E HN 0.729 nan 8.360 nan 0.000 0.452 259 D N -0.101 120.275 120.400 -0.039 0.000 2.117 259 D HA -0.146 4.496 4.640 0.003 0.000 0.197 259 D C 1.534 177.765 176.300 -0.116 0.000 0.987 259 D CA 0.969 54.900 54.000 -0.115 0.000 0.829 259 D CB -0.081 40.569 40.800 -0.251 0.000 0.961 259 D HN 0.084 nan 8.370 nan 0.000 0.460 260 F N 0.228 120.170 119.950 -0.013 0.000 2.186 260 F HA -0.005 4.523 4.527 0.002 0.000 0.299 260 F C 2.587 178.369 175.800 -0.030 0.000 1.090 260 F CA 0.740 58.726 58.000 -0.023 0.000 1.307 260 F CB -0.134 38.846 39.000 -0.033 0.000 1.019 260 F HN -0.110 nan 8.300 nan 0.000 0.489 261 R N 0.755 121.344 120.500 0.149 0.000 2.105 261 R HA -0.176 4.165 4.340 0.003 0.000 0.239 261 R C 1.330 177.670 176.300 0.066 0.000 1.135 261 R CA 2.029 58.166 56.100 0.061 0.000 0.967 261 R CB -0.382 29.924 30.300 0.010 0.000 0.861 261 R HN 0.144 nan 8.270 nan 0.000 0.442 262 D N 0.027 120.478 120.400 0.085 0.000 2.371 262 D HA -0.065 4.577 4.640 0.003 0.000 0.221 262 D C 0.965 177.300 176.300 0.058 0.000 0.986 262 D CA 0.770 54.824 54.000 0.090 0.000 0.899 262 D CB 0.102 40.949 40.800 0.078 0.000 0.902 262 D HN 0.320 nan 8.370 nan 0.000 0.530 263 R N -0.701 119.832 120.500 0.056 0.000 2.393 263 R HA 0.264 4.606 4.340 0.003 0.000 0.244 263 R C 1.073 177.393 176.300 0.034 0.000 0.920 263 R CA 0.292 56.422 56.100 0.050 0.000 1.076 263 R CB 0.816 31.163 30.300 0.079 0.000 1.119 263 R HN 0.034 nan 8.270 nan 0.000 0.524 264 G N 0.827 109.634 108.800 0.011 0.000 2.132 264 G HA2 -0.234 3.728 3.960 0.003 0.000 0.234 264 G HA3 -0.234 3.728 3.960 0.003 0.000 0.234 264 G C -0.148 174.653 174.900 -0.164 0.000 0.989 264 G CA -0.308 44.762 45.100 -0.051 0.000 0.676 264 G HN 0.164 nan 8.290 nan 0.000 0.522 265 Q N 0.455 120.195 119.800 -0.100 0.000 2.235 265 Q HA 0.367 4.708 4.340 0.003 0.000 0.250 265 Q C -0.256 175.630 176.000 -0.191 0.000 0.909 265 Q CA -0.392 55.331 55.803 -0.134 0.000 0.910 265 Q CB 0.912 29.659 28.738 0.014 0.000 1.223 265 Q HN 0.510 nan 8.270 nan 0.000 0.432 266 H N 1.374 120.443 119.070 -0.002 0.000 2.652 266 H HA 0.328 4.886 4.556 0.003 0.000 0.298 266 H C -0.314 174.990 175.328 -0.041 0.000 1.076 266 H CA -0.201 55.834 56.048 -0.021 0.000 1.360 266 H CB 0.576 30.336 29.762 -0.004 0.000 1.421 266 H HN 0.180 nan 8.280 nan 0.000 0.464 267 V N 4.555 124.513 119.914 0.072 0.000 2.667 267 V HA 0.180 4.302 4.120 0.003 0.000 0.308 267 V C -0.063 176.039 176.094 0.014 0.000 1.048 267 V CA -0.999 61.308 62.300 0.011 0.000 0.928 267 V CB 2.425 34.260 31.823 0.021 0.000 1.004 267 V HN 0.403 nan 8.190 nan 0.000 0.444 268 L N 4.790 126.011 121.223 -0.003 0.000 2.294 268 L HA 0.642 4.983 4.340 0.003 0.000 0.283 268 L C -0.868 175.997 176.870 -0.009 0.000 1.015 268 L CA -0.313 54.538 54.840 0.017 0.000 0.831 268 L CB 1.133 43.205 42.059 0.023 0.000 1.217 268 L HN 0.644 nan 8.230 nan 0.000 0.420 269 L N 6.710 127.916 121.223 -0.028 0.000 2.272 269 L HA 0.583 4.925 4.340 0.003 0.000 0.289 269 L C -0.914 175.882 176.870 -0.124 0.000 1.032 269 L CA 0.101 54.890 54.840 -0.084 0.000 0.810 269 L CB 0.897 42.884 42.059 -0.119 0.000 1.205 269 L HN 0.576 nan 8.230 nan 0.000 0.422 270 I N 6.258 126.764 120.570 -0.106 0.000 2.354 270 I HA 0.321 4.493 4.170 0.003 0.000 0.286 270 I C -0.536 175.484 176.117 -0.163 0.000 1.007 270 I CA -0.402 60.831 61.300 -0.112 0.000 1.167 270 I CB 1.542 39.497 38.000 -0.074 0.000 1.320 270 I HN 0.634 nan 8.210 nan 0.000 0.458 271 M N 6.736 126.207 119.600 -0.214 0.000 2.044 271 M HA 0.296 4.778 4.480 0.003 0.000 0.333 271 M C -0.823 175.432 176.300 -0.076 0.000 1.004 271 M CA -0.089 55.127 55.300 -0.140 0.000 0.954 271 M CB 0.511 33.050 32.600 -0.103 0.000 1.468 271 M HN 0.243 nan 8.290 nan 0.000 0.414 272 D N 3.303 123.645 120.400 -0.097 0.000 2.634 272 D HA 0.482 5.124 4.640 0.003 0.000 0.318 272 D C -1.574 174.685 176.300 -0.067 0.000 1.226 272 D CA 0.294 54.236 54.000 -0.096 0.000 0.899 272 D CB 0.414 41.103 40.800 -0.186 0.000 1.025 272 D HN 0.617 nan 8.370 nan 0.000 0.501 273 S N -0.217 115.475 115.700 -0.014 0.000 2.597 273 S HA 0.218 4.690 4.470 0.003 0.000 0.274 273 S C 0.576 175.203 174.600 0.043 0.000 1.132 273 S CA -0.795 57.402 58.200 -0.004 0.000 0.835 273 S CB 0.591 63.776 63.200 -0.026 0.000 1.092 273 S HN 0.066 nan 8.310 nan 0.000 0.457 274 L N 0.947 122.192 121.223 0.037 0.000 2.217 274 L HA -0.028 4.313 4.340 0.003 0.000 0.211 274 L C 2.554 179.456 176.870 0.052 0.000 1.107 274 L CA 1.519 56.394 54.840 0.057 0.000 0.783 274 L CB -0.795 41.255 42.059 -0.014 0.000 0.919 274 L HN 0.916 nan 8.230 nan 0.000 0.442 275 T N -0.849 113.704 114.554 -0.003 0.000 2.746 275 T HA -0.146 4.206 4.350 0.003 0.000 0.267 275 T C 2.020 176.748 174.700 0.047 0.000 1.039 275 T CA 0.999 63.098 62.100 -0.001 0.000 1.142 275 T CB -0.071 68.786 68.868 -0.018 0.000 0.866 275 T HN 0.207 nan 8.240 nan 0.000 0.444 276 R N -0.073 120.460 120.500 0.055 0.000 2.119 276 R HA 0.059 4.401 4.340 0.003 0.000 0.222 276 R C 2.134 178.490 176.300 0.093 0.000 1.088 276 R CA 0.680 56.816 56.100 0.060 0.000 0.984 276 R CB -0.731 29.596 30.300 0.044 0.000 0.884 276 R HN 0.505 nan 8.270 nan 0.000 0.447 277 Y N 1.407 121.701 120.300 -0.011 0.000 2.200 277 Y HA -0.141 4.411 4.550 0.003 0.000 0.290 277 Y C 2.181 178.070 175.900 -0.017 0.000 1.137 277 Y CA 1.291 59.385 58.100 -0.011 0.000 1.163 277 Y CB -0.257 38.196 38.460 -0.011 0.000 0.988 277 Y HN 0.037 nan 8.280 nan 0.000 0.518 278 A N 0.032 122.844 122.820 -0.014 0.000 1.929 278 A HA -0.151 4.171 4.320 0.003 0.000 0.216 278 A C 2.286 179.875 177.584 0.007 0.000 1.176 278 A CA 1.728 53.708 52.037 -0.096 0.000 0.628 278 A CB -0.736 18.205 19.000 -0.099 0.000 0.816 278 A HN 0.557 nan 8.150 nan 0.000 0.444 279 M N -0.435 119.202 119.600 0.062 0.000 2.159 279 M HA -0.137 4.345 4.480 0.003 0.000 0.263 279 M C 2.470 178.732 176.300 -0.064 0.000 1.063 279 M CA 1.338 56.651 55.300 0.023 0.000 1.110 279 M CB -0.329 32.285 32.600 0.025 0.000 1.374 279 M HN 0.491 nan 8.290 nan 0.000 0.411 280 A N -0.223 122.549 122.820 -0.080 0.000 1.883 280 A HA -0.260 4.062 4.320 0.003 0.000 0.217 280 A C 1.974 179.470 177.584 -0.147 0.000 1.186 280 A CA 2.054 54.030 52.037 -0.102 0.000 0.624 280 A CB -0.829 18.114 19.000 -0.094 0.000 0.822 280 A HN 0.476 nan 8.150 nan 0.000 0.444 281 Q N 0.153 119.816 119.800 -0.228 0.000 2.124 281 Q HA -0.199 4.143 4.340 0.003 0.000 0.202 281 Q C 2.110 178.025 176.000 -0.142 0.000 0.977 281 Q CA 2.234 57.905 55.803 -0.220 0.000 0.850 281 Q CB -0.380 28.170 28.738 -0.314 0.000 0.901 281 Q HN 0.687 nan 8.270 nan 0.000 0.429 282 R N 0.017 120.440 120.500 -0.128 0.000 2.081 282 R HA -0.156 4.186 4.340 0.003 0.000 0.235 282 R C 1.842 178.060 176.300 -0.137 0.000 1.131 282 R CA 1.843 57.855 56.100 -0.147 0.000 0.960 282 R CB -0.188 29.945 30.300 -0.278 0.000 0.856 282 R HN 0.399 nan 8.270 nan 0.000 0.436 283 E N 0.292 120.418 120.200 -0.123 0.000 2.106 283 E HA -0.158 4.194 4.350 0.003 0.000 0.192 283 E C 1.972 178.519 176.600 -0.088 0.000 0.984 283 E CA 1.063 57.402 56.400 -0.101 0.000 0.806 283 E CB 0.006 29.655 29.700 -0.084 0.000 0.750 283 E HN 0.353 nan 8.360 nan 0.000 0.458 284 I N 1.092 121.611 120.570 -0.086 0.000 2.286 284 I HA -0.162 4.010 4.170 0.003 0.000 0.245 284 I C 2.460 178.534 176.117 -0.070 0.000 1.104 284 I CA 0.967 62.223 61.300 -0.073 0.000 1.397 284 I CB -1.276 36.683 38.000 -0.069 0.000 1.072 284 I HN 0.022 nan 8.210 nan 0.000 0.417 285 A N 0.988 123.763 122.820 -0.074 0.000 1.898 285 A HA -0.118 4.204 4.320 0.003 0.000 0.216 285 A C 2.379 179.924 177.584 -0.065 0.000 1.181 285 A CA 1.109 53.110 52.037 -0.061 0.000 0.620 285 A CB -0.774 18.194 19.000 -0.053 0.000 0.819 285 A HN 0.376 nan 8.150 nan 0.000 0.442 286 L N -0.793 120.384 121.223 -0.076 0.000 2.093 286 L HA -0.160 4.182 4.340 0.003 0.000 0.208 286 L C 2.948 179.769 176.870 -0.082 0.000 1.085 286 L CA 0.947 55.741 54.840 -0.077 0.000 0.755 286 L CB -0.448 41.559 42.059 -0.088 0.000 0.904 286 L HN 0.432 nan 8.230 nan 0.000 0.435 287 A N 0.556 123.323 122.820 -0.087 0.000 2.119 287 A HA -0.082 4.240 4.320 0.003 0.000 0.217 287 A C 1.719 179.224 177.584 -0.131 0.000 1.153 287 A CA 1.128 53.105 52.037 -0.100 0.000 0.692 287 A CB -0.528 18.418 19.000 -0.091 0.000 0.799 287 A HN 0.518 nan 8.150 nan 0.000 0.458 288 I N -4.998 115.502 120.570 -0.116 0.000 3.914 288 I HA 0.578 4.750 4.170 0.003 0.000 0.333 288 I C 1.091 177.140 176.117 -0.113 0.000 1.449 288 I CA 0.107 61.323 61.300 -0.141 0.000 1.135 288 I CB -0.062 37.888 38.000 -0.085 0.000 1.073 288 I HN 0.257 nan 8.210 nan 0.000 0.401 289 G N 0.391 109.132 108.800 -0.098 0.000 2.268 289 G HA2 -0.318 3.644 3.960 0.003 0.000 0.240 289 G HA3 -0.318 3.644 3.960 0.003 0.000 0.240 289 G C 0.311 175.184 174.900 -0.045 0.000 1.010 289 G CA 0.223 45.281 45.100 -0.070 0.000 0.618 289 G HN 0.617 nan 8.290 nan 0.000 0.516 290 E N 2.824 123.001 120.200 -0.039 0.000 2.558 290 E HA 0.248 4.599 4.350 0.003 0.000 0.255 290 E C -1.679 174.911 176.600 -0.018 0.000 0.968 290 E CA -0.702 55.686 56.400 -0.021 0.000 0.939 290 E CB 0.774 30.465 29.700 -0.015 0.000 0.921 290 E HN 0.350 nan 8.360 nan 0.000 0.477 291 P HA 0.257 nan 4.420 nan 0.000 0.282 291 P C -2.693 174.618 177.300 0.019 0.000 1.259 291 P CA -1.849 61.251 63.100 -0.001 0.000 0.826 291 P CB 0.968 32.669 31.700 0.002 0.000 1.064 292 P HA 0.132 nan 4.420 nan 0.000 0.275 292 P C -0.157 177.189 177.300 0.078 0.000 1.228 292 P CA -0.053 63.079 63.100 0.053 0.000 0.786 292 P CB 0.973 32.689 31.700 0.027 0.000 0.927 293 A N 2.650 125.551 122.820 0.135 0.000 2.026 293 A HA 0.189 4.511 4.320 0.003 0.000 0.201 293 A C 1.276 178.920 177.584 0.098 0.000 1.318 293 A CA 1.175 53.276 52.037 0.107 0.000 0.857 293 A CB -0.374 18.697 19.000 0.119 0.000 0.939 293 A HN 0.545 nan 8.150 nan 0.000 0.476 294 T N -1.265 113.401 114.554 0.188 0.000 1.701 294 T HA 0.230 4.582 4.350 0.003 0.000 0.180 294 T C 0.477 175.297 174.700 0.200 0.000 0.686 294 T CA -0.160 62.034 62.100 0.156 0.000 1.314 294 T CB -0.209 68.744 68.868 0.142 0.000 3.356 294 T HN 0.025 nan 8.240 nan 0.000 0.410 295 K N 1.551 122.127 120.400 0.294 0.000 3.319 295 K HA 0.328 4.650 4.320 0.003 0.000 0.296 295 K C 0.987 177.756 176.600 0.282 0.000 0.916 295 K CA 0.547 57.009 56.287 0.291 0.000 1.103 295 K CB -1.191 31.516 32.500 0.344 0.000 1.142 295 K HN 0.807 nan 8.250 nan 0.000 0.416 296 G N -0.617 108.283 108.800 0.167 0.000 2.176 296 G HA2 -0.302 3.660 3.960 0.003 0.000 0.253 296 G HA3 -0.302 3.660 3.960 0.003 0.000 0.253 296 G C -0.465 174.406 174.900 -0.049 0.000 0.979 296 G CA -0.036 45.075 45.100 0.017 0.000 0.641 296 G HN 0.363 nan 8.290 nan 0.000 0.530 297 Y N 0.915 121.261 120.300 0.077 0.000 2.320 297 Y HA 0.518 5.069 4.550 0.003 0.000 0.334 297 Y C -1.879 174.095 175.900 0.124 0.000 1.055 297 Y CA -2.307 55.825 58.100 0.054 0.000 1.143 297 Y CB 1.587 40.056 38.460 0.016 0.000 1.193 297 Y HN -0.024 nan 8.280 nan 0.000 0.477 298 P HA 0.112 nan 4.420 nan 0.000 0.274 298 P C -2.044 175.390 177.300 0.224 0.000 1.237 298 P CA -1.256 61.930 63.100 0.143 0.000 0.793 298 P CB 0.688 32.416 31.700 0.046 0.000 0.977 299 P HA -0.260 nan 4.420 nan 0.000 0.216 299 P C 1.512 178.942 177.300 0.216 0.000 1.154 299 P CA 2.074 65.324 63.100 0.251 0.000 0.865 299 P CB -0.404 31.373 31.700 0.128 0.000 0.789 300 S N -1.332 114.429 115.700 0.102 0.000 2.419 300 S HA -0.146 4.326 4.470 0.003 0.000 0.235 300 S C 1.949 176.542 174.600 -0.011 0.000 1.019 300 S CA 1.418 59.645 58.200 0.045 0.000 0.982 300 S CB -1.761 61.444 63.200 0.010 0.000 0.789 300 S HN -0.028 nan 8.310 nan 0.000 0.490 301 V N 0.646 120.509 119.914 -0.084 0.000 2.407 301 V HA -0.069 4.053 4.120 0.003 0.000 0.248 301 V C 1.875 177.745 176.094 -0.372 0.000 1.055 301 V CA 1.626 63.752 62.300 -0.291 0.000 1.049 301 V CB -0.958 30.598 31.823 -0.445 0.000 0.662 301 V HN 0.583 nan 8.190 nan 0.000 0.455 302 F N -0.240 119.711 119.950 0.001 0.000 2.797 302 F HA 0.290 4.819 4.527 0.003 0.000 0.302 302 F C 1.939 177.740 175.800 0.002 0.000 1.130 302 F CA 0.691 58.685 58.000 -0.010 0.000 1.387 302 F CB -0.278 38.712 39.000 -0.016 0.000 1.107 302 F HN 0.104 nan 8.300 nan 0.000 0.577 303 A N -0.734 122.161 122.820 0.125 0.000 2.140 303 A HA 0.102 4.424 4.320 0.003 0.000 0.209 303 A C 2.195 179.821 177.584 0.070 0.000 1.181 303 A CA 0.218 52.309 52.037 0.091 0.000 0.824 303 A CB 0.051 19.097 19.000 0.077 0.000 0.879 303 A HN -0.049 nan 8.150 nan 0.000 0.480 304 K N 0.203 120.634 120.400 0.051 0.000 2.076 304 K HA 0.150 4.471 4.320 0.003 0.000 0.204 304 K C 1.818 178.536 176.600 0.196 0.000 1.051 304 K CA 0.608 56.959 56.287 0.106 0.000 0.949 304 K CB -0.531 31.968 32.500 -0.002 0.000 0.726 304 K HN 0.466 nan 8.250 nan 0.000 0.443 305 L N 0.998 122.288 121.223 0.112 0.000 1.970 305 L HA -0.184 4.158 4.340 0.003 0.000 0.212 305 L C -0.625 176.233 176.870 -0.019 0.000 1.071 305 L CA 1.754 56.634 54.840 0.067 0.000 0.751 305 L CB -1.486 40.572 42.059 -0.001 0.000 0.889 305 L HN 0.088 nan 8.230 nan 0.000 0.432 306 P HA -0.187 nan 4.420 nan 0.000 0.215 306 P C 1.345 178.628 177.300 -0.027 0.000 1.153 306 P CA 1.840 64.927 63.100 -0.021 0.000 0.853 306 P CB -0.055 31.657 31.700 0.019 0.000 0.788 307 A N -1.265 121.562 122.820 0.012 0.000 2.019 307 A HA -0.152 4.169 4.320 0.003 0.000 0.219 307 A C 2.089 179.670 177.584 -0.005 0.000 1.164 307 A CA 1.281 53.330 52.037 0.020 0.000 0.644 307 A CB -1.474 17.558 19.000 0.053 0.000 0.805 307 A HN 0.162 nan 8.150 nan 0.000 0.449 308 L N 0.079 121.276 121.223 -0.043 0.000 2.049 308 L HA -0.030 4.311 4.340 0.003 0.000 0.203 308 L C 2.540 179.314 176.870 -0.161 0.000 1.074 308 L CA 2.185 56.952 54.840 -0.123 0.000 0.749 308 L CB -0.534 41.346 42.059 -0.298 0.000 0.907 308 L HN 0.338 nan 8.230 nan 0.000 0.439 309 V N -1.910 117.810 119.914 -0.322 0.000 2.490 309 V HA -0.211 3.911 4.120 0.003 0.000 0.250 309 V C 2.352 178.366 176.094 -0.132 0.000 1.061 309 V CA 1.906 63.930 62.300 -0.460 0.000 1.064 309 V CB -0.872 30.501 31.823 -0.749 0.000 0.670 309 V HN 0.588 nan 8.190 nan 0.000 0.461 310 E N 0.940 121.084 120.200 -0.093 0.000 2.219 310 E HA -0.208 4.143 4.350 0.003 0.000 0.198 310 E C 2.250 178.843 176.600 -0.012 0.000 0.998 310 E CA 1.626 58.005 56.400 -0.036 0.000 0.818 310 E CB -0.313 29.377 29.700 -0.017 0.000 0.741 310 E HN 0.694 nan 8.360 nan 0.000 0.477 311 R N -0.237 120.263 120.500 -0.001 0.000 2.280 311 R HA 0.163 4.505 4.340 0.003 0.000 0.207 311 R C 0.620 176.914 176.300 -0.011 0.000 1.043 311 R CA 0.416 56.520 56.100 0.008 0.000 1.006 311 R CB 0.076 30.392 30.300 0.025 0.000 0.885 311 R HN 0.050 nan 8.270 nan 0.000 0.467 312 A N 0.726 123.561 122.820 0.025 0.000 2.257 312 A HA 0.649 4.971 4.320 0.003 0.000 0.289 312 A C 0.369 177.926 177.584 -0.045 0.000 1.095 312 A CA 0.237 52.285 52.037 0.019 0.000 0.836 312 A CB 0.568 19.651 19.000 0.138 0.000 1.111 312 A HN 0.304 nan 8.150 nan 0.000 0.497 313 G N -0.057 108.697 108.800 -0.077 0.000 2.539 313 G HA2 -0.034 3.927 3.960 0.003 0.000 0.686 313 G HA3 -0.034 3.927 3.960 0.003 0.000 0.686 313 G C -0.602 174.189 174.900 -0.182 0.000 1.258 313 G CA -0.415 44.620 45.100 -0.108 0.000 0.846 313 G HN 1.068 nan 8.290 nan 0.000 0.647 314 N N -0.152 118.448 118.700 -0.166 0.000 2.236 314 N HA 0.327 5.069 4.740 0.003 0.000 0.238 314 N C 1.104 176.421 175.510 -0.322 0.000 1.244 314 N CA 1.330 54.254 53.050 -0.209 0.000 0.848 314 N CB 0.486 38.882 38.487 -0.152 0.000 1.094 314 N HN 0.960 nan 8.380 nan 0.000 0.448 315 G N 0.411 109.015 108.800 -0.327 0.000 2.753 315 G HA2 0.504 4.466 3.960 0.003 0.000 0.285 315 G HA3 0.504 4.466 3.960 0.003 0.000 0.285 315 G C -0.306 174.628 174.900 0.056 0.000 1.344 315 G CA -0.838 44.026 45.100 -0.395 0.000 1.050 315 G HN 0.497 nan 8.290 nan 0.000 0.532 316 I N 1.029 121.879 120.570 0.466 0.000 2.574 316 I HA 0.044 4.215 4.170 0.003 0.000 0.291 316 I C 0.740 176.999 176.117 0.237 0.000 1.131 316 I CA 0.176 61.664 61.300 0.313 0.000 1.352 316 I CB -0.295 37.861 38.000 0.259 0.000 1.431 316 I HN 0.393 nan 8.210 nan 0.000 0.543 317 H N 4.923 124.052 119.070 0.098 0.000 2.815 317 H HA 0.323 4.881 4.556 0.003 0.000 0.350 317 H C 1.121 176.489 175.328 0.066 0.000 1.080 317 H CA 0.683 56.777 56.048 0.077 0.000 1.433 317 H CB 0.730 30.519 29.762 0.044 0.000 1.432 317 H HN 0.849 nan 8.280 nan 0.000 0.592 318 G N 2.184 111.214 108.800 0.384 0.000 2.977 318 G HA2 -0.119 3.843 3.960 0.003 0.000 0.211 318 G HA3 -0.119 3.843 3.960 0.003 0.000 0.211 318 G C 0.456 175.493 174.900 0.229 0.000 0.994 318 G CA 0.005 45.199 45.100 0.157 0.000 0.795 318 G HN 0.943 nan 8.290 nan 0.000 0.518 319 G N -0.061 108.929 108.800 0.317 0.000 3.019 319 G HA2 0.710 4.671 3.960 0.003 0.000 0.152 319 G HA3 0.710 4.671 3.960 0.003 0.000 0.152 319 G C 0.620 175.570 174.900 0.082 0.000 1.320 319 G CA 0.368 45.569 45.100 0.169 0.000 1.013 319 G HN 1.055 nan 8.290 nan 0.000 0.593 320 G N -1.016 107.750 108.800 -0.056 0.000 2.557 320 G HA2 0.560 4.522 3.960 0.003 0.000 0.302 320 G HA3 0.560 4.522 3.960 0.003 0.000 0.302 320 G C -0.268 174.544 174.900 -0.147 0.000 1.311 320 G CA 0.589 45.570 45.100 -0.197 0.000 1.030 320 G HN 1.467 nan 8.290 nan 0.000 0.509 321 S N -1.961 113.738 115.700 -0.003 0.000 2.638 321 S HA 0.738 5.210 4.470 0.003 0.000 0.274 321 S C -1.193 173.399 174.600 -0.013 0.000 1.157 321 S CA -0.817 57.357 58.200 -0.044 0.000 0.826 321 S CB 1.755 64.936 63.200 -0.032 0.000 1.139 321 S HN 0.560 nan 8.310 nan 0.000 0.474 322 I N 1.373 121.905 120.570 -0.064 0.000 2.478 322 I HA 0.400 4.571 4.170 0.003 0.000 0.287 322 I C -0.783 175.306 176.117 -0.047 0.000 1.042 322 I CA -0.338 60.937 61.300 -0.042 0.000 1.067 322 I CB 2.370 40.336 38.000 -0.057 0.000 1.233 322 I HN 0.659 nan 8.210 nan 0.000 0.431 323 T N 4.895 119.433 114.554 -0.027 0.000 2.855 323 T HA 0.838 5.190 4.350 0.003 0.000 0.281 323 T C -0.398 174.276 174.700 -0.045 0.000 1.007 323 T CA -0.573 61.506 62.100 -0.035 0.000 1.009 323 T CB 1.971 70.840 68.868 0.002 0.000 0.983 323 T HN 0.691 nan 8.240 nan 0.000 0.455 324 A N 2.033 124.779 122.820 -0.123 0.000 2.572 324 A HA 0.832 5.153 4.320 0.003 0.000 0.295 324 A C -1.896 175.457 177.584 -0.384 0.000 1.072 324 A CA -0.716 51.190 52.037 -0.219 0.000 0.691 324 A CB 1.207 19.985 19.000 -0.371 0.000 1.291 324 A HN 0.682 nan 8.150 nan 0.000 0.404 325 F N 0.827 120.559 119.950 -0.364 0.000 2.460 325 F HA 0.555 5.083 4.527 0.003 0.000 0.341 325 F C -0.977 174.591 175.800 -0.387 0.000 1.130 325 F CA -0.073 57.789 58.000 -0.231 0.000 0.962 325 F CB 1.726 40.663 39.000 -0.105 0.000 1.171 325 F HN 0.488 nan 8.300 nan 0.000 0.436 326 Y N 1.295 121.639 120.300 0.074 0.000 2.331 326 Y HA 0.400 4.952 4.550 0.003 0.000 0.338 326 Y C 0.662 176.548 175.900 -0.023 0.000 0.976 326 Y CA -1.114 56.987 58.100 0.001 0.000 1.137 326 Y CB 1.503 39.937 38.460 -0.045 0.000 1.172 326 Y HN 0.558 nan 8.280 nan 0.000 0.478 327 T N 0.152 114.741 114.554 0.059 0.000 2.909 327 T HA 0.711 5.063 4.350 0.003 0.000 0.289 327 T C -0.518 174.082 174.700 -0.167 0.000 1.005 327 T CA -0.646 61.428 62.100 -0.043 0.000 1.084 327 T CB 1.188 70.036 68.868 -0.034 0.000 0.975 327 T HN 0.324 nan 8.240 nan 0.000 0.509 328 V N 3.363 123.073 119.914 -0.341 0.000 2.623 328 V HA 0.365 4.487 4.120 0.003 0.000 0.304 328 V C -0.092 175.843 176.094 -0.265 0.000 1.054 328 V CA -1.031 61.014 62.300 -0.425 0.000 0.882 328 V CB 1.812 33.062 31.823 -0.955 0.000 1.002 328 V HN 0.915 nan 8.190 nan 0.000 0.424 329 L N 4.605 125.749 121.223 -0.132 0.000 2.319 329 L HA 0.442 4.783 4.340 0.003 0.000 0.280 329 L C 0.541 177.404 176.870 -0.013 0.000 1.099 329 L CA 0.054 54.866 54.840 -0.047 0.000 0.828 329 L CB 1.617 43.667 42.059 -0.015 0.000 1.150 329 L HN 0.909 nan 8.230 nan 0.000 0.442 330 T N -0.084 114.489 114.554 0.030 0.000 2.767 330 T HA 0.252 4.604 4.350 0.003 0.000 0.284 330 T C 0.091 174.827 174.700 0.060 0.000 0.973 330 T CA -0.929 61.211 62.100 0.068 0.000 0.996 330 T CB 1.159 70.095 68.868 0.114 0.000 0.927 330 T HN 0.649 nan 8.240 nan 0.000 0.456 331 E N 2.302 122.537 120.200 0.058 0.000 1.972 331 E HA 0.405 4.757 4.350 0.003 0.000 0.292 331 E C 1.029 177.659 176.600 0.051 0.000 1.193 331 E CA -0.786 55.645 56.400 0.052 0.000 1.228 331 E CB -0.951 28.780 29.700 0.051 0.000 1.167 331 E HN 1.126 nan 8.360 nan 0.000 0.479 332 G N 2.712 111.544 108.800 0.053 0.000 2.221 332 G HA2 -0.332 3.630 3.960 0.003 0.000 0.265 332 G HA3 -0.332 3.630 3.960 0.003 0.000 0.265 332 G C -0.095 174.837 174.900 0.053 0.000 1.041 332 G CA 0.214 45.343 45.100 0.050 0.000 0.807 332 G HN 0.824 nan 8.290 nan 0.000 0.502 333 D N -1.100 119.338 120.400 0.064 0.000 4.736 333 D HA -0.031 4.611 4.640 0.003 0.000 0.234 333 D C -0.782 175.554 176.300 0.059 0.000 1.210 333 D CA 1.710 55.751 54.000 0.068 0.000 1.126 333 D CB -1.029 39.806 40.800 0.058 0.000 0.669 333 D HN 0.518 nan 8.370 nan 0.000 0.319 334 D N 2.730 123.170 120.400 0.068 0.000 2.613 334 D HA 0.207 4.849 4.640 0.003 0.000 0.230 334 D C 0.017 176.355 176.300 0.063 0.000 1.365 334 D CA -0.308 53.726 54.000 0.058 0.000 0.976 334 D CB 0.868 41.702 40.800 0.056 0.000 1.415 334 D HN 0.211 nan 8.370 nan 0.000 0.589 335 Q N 1.671 121.498 119.800 0.047 0.000 2.217 335 Q HA 0.087 4.429 4.340 0.003 0.000 0.226 335 Q C 0.312 176.331 176.000 0.032 0.000 0.875 335 Q CA 0.235 56.061 55.803 0.038 0.000 0.974 335 Q CB 0.704 29.451 28.738 0.016 0.000 1.079 335 Q HN 0.366 nan 8.270 nan 0.000 0.463 336 Q N -0.125 119.698 119.800 0.038 0.000 2.431 336 Q HA 0.004 4.346 4.340 0.003 0.000 0.244 336 Q C 0.003 176.027 176.000 0.040 0.000 0.880 336 Q CA 0.115 55.937 55.803 0.032 0.000 0.954 336 Q CB 0.410 29.168 28.738 0.032 0.000 1.105 336 Q HN 0.221 nan 8.270 nan 0.000 0.558 337 D N 2.822 123.252 120.400 0.050 0.000 2.581 337 D HA -0.077 4.565 4.640 0.003 0.000 0.238 337 D C -1.442 174.880 176.300 0.037 0.000 1.145 337 D CA -0.954 53.076 54.000 0.050 0.000 0.866 337 D CB 0.990 41.821 40.800 0.051 0.000 1.151 337 D HN 0.013 nan 8.370 nan 0.000 0.500 338 P HA -0.197 nan 4.420 nan 0.000 0.215 338 P C 1.863 179.211 177.300 0.080 0.000 1.153 338 P CA 1.131 64.275 63.100 0.074 0.000 0.853 338 P CB 0.189 31.990 31.700 0.169 0.000 0.788 339 I N 0.232 120.747 120.570 -0.092 0.000 2.163 339 I HA -0.264 3.908 4.170 0.003 0.000 0.243 339 I C 2.737 178.842 176.117 -0.021 0.000 1.085 339 I CA 1.736 62.955 61.300 -0.135 0.000 1.347 339 I CB -1.036 36.820 38.000 -0.239 0.000 1.044 339 I HN -0.066 nan 8.210 nan 0.000 0.408 340 A N 0.638 123.468 122.820 0.016 0.000 1.877 340 A HA -0.241 4.080 4.320 0.003 0.000 0.216 340 A C 1.974 179.656 177.584 0.163 0.000 1.186 340 A CA 2.148 54.267 52.037 0.136 0.000 0.620 340 A CB -0.681 18.426 19.000 0.179 0.000 0.822 340 A HN 0.352 nan 8.150 nan 0.000 0.443 341 D N -0.382 120.071 120.400 0.089 0.000 2.106 341 D HA -0.158 4.484 4.640 0.003 0.000 0.191 341 D C 2.324 178.659 176.300 0.059 0.000 0.997 341 D CA 1.857 55.889 54.000 0.053 0.000 0.834 341 D CB -0.641 40.175 40.800 0.027 0.000 0.956 341 D HN 0.428 nan 8.370 nan 0.000 0.448 342 S N 0.167 115.916 115.700 0.081 0.000 2.374 342 S HA -0.207 4.265 4.470 0.003 0.000 0.227 342 S C 2.051 176.695 174.600 0.073 0.000 1.037 342 S CA 1.942 60.198 58.200 0.094 0.000 1.024 342 S CB -0.298 63.019 63.200 0.195 0.000 0.861 342 S HN 0.260 nan 8.310 nan 0.000 0.456 343 A N 1.910 124.780 122.820 0.082 0.000 1.877 343 A HA -0.083 4.239 4.320 0.003 0.000 0.216 343 A C 2.276 179.954 177.584 0.156 0.000 1.186 343 A CA 1.539 53.638 52.037 0.103 0.000 0.620 343 A CB -0.735 18.329 19.000 0.107 0.000 0.822 343 A HN 0.675 nan 8.150 nan 0.000 0.443 344 R N -0.552 120.027 120.500 0.132 0.000 2.159 344 R HA -0.087 4.255 4.340 0.003 0.000 0.237 344 R C 2.249 178.581 176.300 0.053 0.000 1.131 344 R CA 1.103 57.188 56.100 -0.024 0.000 0.982 344 R CB -0.402 29.784 30.300 -0.191 0.000 0.868 344 R HN 0.530 nan 8.270 nan 0.000 0.453 345 A N 1.329 124.176 122.820 0.046 0.000 2.016 345 A HA -0.020 4.301 4.320 0.003 0.000 0.217 345 A C 1.994 179.598 177.584 0.033 0.000 1.162 345 A CA 0.762 52.821 52.037 0.037 0.000 0.662 345 A CB -0.218 18.796 19.000 0.023 0.000 0.812 345 A HN 0.425 nan 8.150 nan 0.000 0.450 346 I N -3.620 116.969 120.570 0.032 0.000 4.018 346 I HA 0.365 4.537 4.170 0.003 0.000 0.337 346 I C -0.001 176.121 176.117 0.009 0.000 1.327 346 I CA -0.265 61.040 61.300 0.008 0.000 1.100 346 I CB 0.003 37.991 38.000 -0.019 0.000 1.025 346 I HN -0.044 nan 8.210 nan 0.000 0.396 347 L N 1.640 122.894 121.223 0.052 0.000 2.375 347 L HA 0.351 4.693 4.340 0.003 0.000 0.268 347 L C 0.226 177.135 176.870 0.066 0.000 1.058 347 L CA -0.512 54.372 54.840 0.073 0.000 0.803 347 L CB 0.875 43.029 42.059 0.158 0.000 1.212 347 L HN 0.049 nan 8.230 nan 0.000 0.451 348 D N 1.686 122.105 120.400 0.031 0.000 2.413 348 D HA 0.311 4.953 4.640 0.003 0.000 0.237 348 D C 0.574 176.859 176.300 -0.025 0.000 1.171 348 D CA 0.341 54.338 54.000 -0.005 0.000 0.839 348 D CB 0.496 41.278 40.800 -0.031 0.000 0.950 348 D HN 0.719 nan 8.370 nan 0.000 0.499 349 G N 0.780 109.587 108.800 0.011 0.000 2.361 349 G HA2 0.255 4.217 3.960 0.003 0.000 0.331 349 G HA3 0.255 4.217 3.960 0.003 0.000 0.331 349 G C -1.583 173.320 174.900 0.005 0.000 1.324 349 G CA -1.066 43.965 45.100 -0.115 0.000 0.984 349 G HN 0.421 nan 8.290 nan 0.000 0.586 350 H N -2.357 116.715 119.070 0.004 0.000 3.094 350 H HA 0.664 5.222 4.556 0.003 0.000 0.335 350 H C -1.149 174.226 175.328 0.079 0.000 1.254 350 H CA -1.127 54.958 56.048 0.063 0.000 1.240 350 H CB 0.798 30.527 29.762 -0.055 0.000 1.936 350 H HN 0.629 nan 8.280 nan 0.000 0.536 351 I N 2.431 123.200 120.570 0.332 0.000 2.339 351 I HA 0.406 4.578 4.170 0.003 0.000 0.290 351 I C -0.482 175.822 176.117 0.311 0.000 0.994 351 I CA -1.227 60.237 61.300 0.272 0.000 1.191 351 I CB 1.723 39.902 38.000 0.298 0.000 1.343 351 I HN 0.355 nan 8.210 nan 0.000 0.458 352 V N 7.104 127.154 119.914 0.228 0.000 2.427 352 V HA 0.334 4.455 4.120 0.003 0.000 0.286 352 V C -0.084 176.124 176.094 0.189 0.000 1.034 352 V CA -0.667 61.767 62.300 0.223 0.000 0.893 352 V CB 1.624 33.538 31.823 0.152 0.000 0.982 352 V HN 0.354 nan 8.190 nan 0.000 0.452 353 L N 3.953 125.292 121.223 0.194 0.000 2.289 353 L HA 0.507 4.849 4.340 0.003 0.000 0.285 353 L C 0.381 177.334 176.870 0.139 0.000 1.049 353 L CA 0.602 55.540 54.840 0.162 0.000 0.804 353 L CB 1.604 43.758 42.059 0.159 0.000 1.195 353 L HN 0.735 nan 8.230 nan 0.000 0.428 354 S N 2.520 118.291 115.700 0.120 0.000 2.489 354 S HA 0.422 4.894 4.470 0.003 0.000 0.291 354 S C 1.125 175.769 174.600 0.074 0.000 1.151 354 S CA -0.566 57.688 58.200 0.091 0.000 1.082 354 S CB 1.103 64.346 63.200 0.072 0.000 1.019 354 S HN 0.670 nan 8.310 nan 0.000 0.492 355 R N 2.921 123.462 120.500 0.068 0.000 2.070 355 R HA -0.048 4.294 4.340 0.003 0.000 0.233 355 R C 2.509 178.831 176.300 0.037 0.000 1.137 355 R CA 2.055 58.191 56.100 0.059 0.000 0.945 355 R CB -0.222 30.111 30.300 0.055 0.000 0.845 355 R HN 0.738 nan 8.270 nan 0.000 0.430 356 R N 0.722 121.239 120.500 0.028 0.000 2.127 356 R HA -0.129 4.213 4.340 0.003 0.000 0.238 356 R C 2.152 178.448 176.300 -0.006 0.000 1.134 356 R CA 1.545 57.652 56.100 0.012 0.000 0.975 356 R CB -1.138 29.167 30.300 0.008 0.000 0.865 356 R HN 0.350 nan 8.270 nan 0.000 0.447 357 L N 0.744 121.961 121.223 -0.010 0.000 2.156 357 L HA 0.031 4.373 4.340 0.003 0.000 0.208 357 L C 2.783 179.586 176.870 -0.113 0.000 1.095 357 L CA 0.977 55.799 54.840 -0.030 0.000 0.770 357 L CB -0.534 41.537 42.059 0.020 0.000 0.914 357 L HN 0.248 nan 8.230 nan 0.000 0.439 358 A N 0.348 123.100 122.820 -0.114 0.000 1.841 358 A HA -0.199 4.122 4.320 0.003 0.000 0.214 358 A C 2.083 179.604 177.584 -0.105 0.000 1.195 358 A CA 1.383 53.296 52.037 -0.206 0.000 0.611 358 A CB -0.489 18.548 19.000 0.063 0.000 0.835 358 A HN 0.379 nan 8.150 nan 0.000 0.443 359 E N -0.325 119.874 120.200 -0.001 0.000 2.331 359 E HA -0.086 4.266 4.350 0.003 0.000 0.199 359 E C 1.636 178.247 176.600 0.017 0.000 1.008 359 E CA 0.725 57.144 56.400 0.032 0.000 0.843 359 E CB -0.206 29.515 29.700 0.035 0.000 0.761 359 E HN 0.599 nan 8.360 nan 0.000 0.507 360 A N -0.100 122.709 122.820 -0.018 0.000 2.308 360 A HA 0.358 4.680 4.320 0.003 0.000 0.217 360 A C 1.573 179.156 177.584 -0.002 0.000 1.216 360 A CA 0.545 52.586 52.037 0.007 0.000 0.864 360 A CB -0.010 19.003 19.000 0.021 0.000 0.902 360 A HN 0.274 nan 8.150 nan 0.000 0.499 361 G N -0.878 107.871 108.800 -0.085 0.000 2.148 361 G HA2 -0.307 3.655 3.960 0.003 0.000 0.254 361 G HA3 -0.307 3.655 3.960 0.003 0.000 0.254 361 G C 0.074 174.858 174.900 -0.194 0.000 0.981 361 G CA 0.529 45.588 45.100 -0.069 0.000 0.670 361 G HN 0.981 nan 8.290 nan 0.000 0.528 362 H N -0.158 118.655 119.070 -0.427 0.000 2.911 362 H HA 0.613 5.171 4.556 0.003 0.000 0.273 362 H C -0.451 174.601 175.328 -0.460 0.000 1.157 362 H CA -0.208 55.663 56.048 -0.294 0.000 1.402 362 H CB -0.128 29.544 29.762 -0.150 0.000 1.463 362 H HN 0.322 nan 8.280 nan 0.000 0.475 363 Y N 4.698 124.857 120.300 -0.234 0.000 2.425 363 Y HA 0.311 4.863 4.550 0.004 0.000 0.344 363 Y C -2.195 173.563 175.900 -0.236 0.000 0.969 363 Y CA -2.923 55.077 58.100 -0.168 0.000 1.052 363 Y CB 1.746 40.156 38.460 -0.083 0.000 1.215 363 Y HN 0.642 nan 8.280 nan 0.000 0.451 364 P HA 0.017 nan 4.420 nan 0.000 0.265 364 P C -0.420 176.925 177.300 0.076 0.000 1.193 364 P CA 0.076 63.229 63.100 0.089 0.000 0.765 364 P CB 0.737 32.459 31.700 0.035 0.000 0.823 365 A N 4.659 127.581 122.820 0.171 0.000 2.810 365 A HA 0.122 4.443 4.320 0.003 0.000 0.247 365 A C 0.515 178.212 177.584 0.188 0.000 1.576 365 A CA -0.120 52.015 52.037 0.163 0.000 1.294 365 A CB -1.392 17.668 19.000 0.100 0.000 0.976 365 A HN 0.492 nan 8.150 nan 0.000 0.631 366 I N 0.799 121.486 120.570 0.195 0.000 2.396 366 I HA 0.048 4.220 4.170 0.003 0.000 0.289 366 I C -0.003 176.216 176.117 0.170 0.000 1.056 366 I CA -0.323 61.079 61.300 0.170 0.000 1.365 366 I CB 0.816 38.901 38.000 0.143 0.000 1.407 366 I HN 0.208 nan 8.210 nan 0.000 0.509 367 D N 7.218 127.701 120.400 0.138 0.000 2.393 367 D HA 0.148 4.789 4.640 0.003 0.000 0.232 367 D C 0.755 177.122 176.300 0.111 0.000 1.192 367 D CA -0.228 53.840 54.000 0.113 0.000 0.882 367 D CB 0.943 41.801 40.800 0.096 0.000 1.038 367 D HN 0.318 nan 8.370 nan 0.000 0.499 368 I N 3.257 123.899 120.570 0.120 0.000 2.546 368 I HA -0.115 4.056 4.170 0.003 0.000 0.255 368 I C 2.192 178.366 176.117 0.095 0.000 1.163 368 I CA 0.800 62.165 61.300 0.109 0.000 1.457 368 I CB -0.162 37.913 38.000 0.124 0.000 1.092 368 I HN 0.459 nan 8.210 nan 0.000 0.434 369 E N 0.374 120.633 120.200 0.098 0.000 2.152 369 E HA -0.081 4.271 4.350 0.003 0.000 0.192 369 E C 2.161 178.797 176.600 0.059 0.000 0.983 369 E CA 1.060 57.508 56.400 0.080 0.000 0.818 369 E CB -0.048 29.700 29.700 0.079 0.000 0.758 369 E HN 0.480 nan 8.360 nan 0.000 0.467 370 A N 0.122 122.979 122.820 0.062 0.000 2.238 370 A HA 0.121 4.443 4.320 0.003 0.000 0.210 370 A C 0.723 178.337 177.584 0.049 0.000 1.179 370 A CA 0.149 52.218 52.037 0.053 0.000 0.827 370 A CB 0.178 19.214 19.000 0.060 0.000 0.856 370 A HN 0.216 nan 8.150 nan 0.000 0.488 371 S N -0.228 115.494 115.700 0.038 0.000 2.664 371 S HA 0.833 5.305 4.470 0.003 0.000 0.304 371 S C -0.380 174.165 174.600 -0.093 0.000 1.099 371 S CA -0.423 57.770 58.200 -0.012 0.000 1.003 371 S CB 1.455 64.690 63.200 0.058 0.000 1.092 371 S HN 0.804 nan 8.310 nan 0.000 0.525 372 I N -2.540 117.887 120.570 -0.238 0.000 3.093 372 I HA 0.778 4.950 4.170 0.003 0.000 0.308 372 I C -1.118 174.883 176.117 -0.193 0.000 1.303 372 I CA -0.819 60.366 61.300 -0.193 0.000 0.975 372 I CB 2.086 39.953 38.000 -0.221 0.000 1.286 372 I HN 0.630 nan 8.210 nan 0.000 0.459 373 S N 2.208 117.846 115.700 -0.103 0.000 2.789 373 S HA 0.483 4.955 4.470 0.003 0.000 0.286 373 S C 0.647 175.202 174.600 -0.076 0.000 1.153 373 S CA -0.714 57.440 58.200 -0.077 0.000 1.084 373 S CB 1.211 64.398 63.200 -0.022 0.000 1.036 373 S HN 0.820 nan 8.310 nan 0.000 0.484 374 R N 2.638 123.088 120.500 -0.082 0.000 2.117 374 R HA -0.131 4.210 4.340 0.003 0.000 0.243 374 R C 2.037 178.292 176.300 -0.075 0.000 1.143 374 R CA 1.819 57.876 56.100 -0.072 0.000 0.968 374 R CB -0.266 30.000 30.300 -0.057 0.000 0.863 374 R HN 0.689 nan 8.270 nan 0.000 0.444 375 A N 0.342 123.121 122.820 -0.069 0.000 2.218 375 A HA -0.011 4.310 4.320 0.003 0.000 0.209 375 A C 1.919 179.452 177.584 -0.084 0.000 1.168 375 A CA 0.141 52.135 52.037 -0.071 0.000 0.804 375 A CB -0.278 18.687 19.000 -0.058 0.000 0.834 375 A HN 0.275 nan 8.150 nan 0.000 0.482 376 M N 0.601 120.149 119.600 -0.087 0.000 2.082 376 M HA -0.213 4.269 4.480 0.003 0.000 0.258 376 M C 2.423 178.606 176.300 -0.195 0.000 1.071 376 M CA 2.664 57.904 55.300 -0.101 0.000 1.103 376 M CB -0.496 32.061 32.600 -0.071 0.000 1.307 376 M HN 0.586 nan 8.290 nan 0.000 0.409 377 T N -1.352 113.013 114.554 -0.315 0.000 2.849 377 T HA -0.073 4.278 4.350 0.003 0.000 0.270 377 T C 1.617 176.155 174.700 -0.269 0.000 1.066 377 T CA 1.348 63.156 62.100 -0.486 0.000 1.130 377 T CB -0.819 67.692 68.868 -0.596 0.000 0.864 377 T HN 0.524 nan 8.240 nan 0.000 0.481 378 A N 0.626 123.343 122.820 -0.171 0.000 2.072 378 A HA 0.453 4.775 4.320 0.003 0.000 0.216 378 A C 2.243 179.783 177.584 -0.074 0.000 1.156 378 A CA 0.422 52.396 52.037 -0.105 0.000 0.701 378 A CB -0.445 18.505 19.000 -0.083 0.000 0.816 378 A HN 0.541 nan 8.150 nan 0.000 0.458 379 L N -0.179 120.997 121.223 -0.077 0.000 2.416 379 L HA 0.268 4.610 4.340 0.003 0.000 0.216 379 L C 0.670 177.537 176.870 -0.005 0.000 1.098 379 L CA 0.152 54.966 54.840 -0.043 0.000 0.840 379 L CB -0.033 41.998 42.059 -0.047 0.000 0.981 379 L HN 0.527 nan 8.230 nan 0.000 0.462 380 I N -3.064 117.487 120.570 -0.032 0.000 2.493 380 I HA 0.420 4.592 4.170 0.003 0.000 0.298 380 I C 0.529 176.680 176.117 0.055 0.000 0.998 380 I CA -0.758 60.560 61.300 0.031 0.000 1.137 380 I CB 1.646 39.521 38.000 -0.208 0.000 1.310 380 I HN -0.081 nan 8.210 nan 0.000 0.445 381 T N 0.580 115.232 114.554 0.164 0.000 2.855 381 T HA 0.042 4.393 4.350 0.003 0.000 0.322 381 T C 0.867 175.667 174.700 0.167 0.000 1.088 381 T CA -0.055 62.136 62.100 0.151 0.000 1.104 381 T CB 0.910 69.885 68.868 0.178 0.000 0.996 381 T HN 0.751 nan 8.240 nan 0.000 0.549 382 E N 0.276 120.560 120.200 0.140 0.000 2.208 382 E HA -0.145 4.207 4.350 0.003 0.000 0.193 382 E C 2.261 178.948 176.600 0.145 0.000 0.988 382 E CA 0.849 57.346 56.400 0.162 0.000 0.828 382 E CB -0.217 29.552 29.700 0.115 0.000 0.763 382 E HN 0.866 nan 8.360 nan 0.000 0.478 383 Q N 0.370 120.249 119.800 0.132 0.000 2.084 383 Q HA -0.228 4.113 4.340 0.003 0.000 0.202 383 Q C 1.959 178.051 176.000 0.153 0.000 0.978 383 Q CA 1.703 57.569 55.803 0.106 0.000 0.844 383 Q CB -0.576 28.217 28.738 0.092 0.000 0.898 383 Q HN 0.572 nan 8.270 nan 0.000 0.426 384 H N -1.268 117.857 119.070 0.092 0.000 2.307 384 H HA -0.156 4.401 4.556 0.003 0.000 0.303 384 H C 1.964 177.372 175.328 0.132 0.000 1.073 384 H CA 1.191 57.301 56.048 0.104 0.000 1.338 384 H CB -0.103 29.748 29.762 0.148 0.000 1.389 384 H HN 0.309 nan 8.280 nan 0.000 0.503 385 Y N 1.272 121.615 120.300 0.072 0.000 2.333 385 Y HA -0.139 4.413 4.550 0.003 0.000 0.290 385 Y C 2.388 178.292 175.900 0.006 0.000 1.144 385 Y CA 1.086 59.170 58.100 -0.027 0.000 1.228 385 Y CB -0.759 37.669 38.460 -0.054 0.000 0.985 385 Y HN 0.372 nan 8.280 nan 0.000 0.542 386 A N 0.286 123.065 122.820 -0.068 0.000 1.877 386 A HA -0.184 4.138 4.320 0.003 0.000 0.216 386 A C 2.322 179.762 177.584 -0.241 0.000 1.186 386 A CA 1.759 53.678 52.037 -0.197 0.000 0.620 386 A CB -0.576 18.365 19.000 -0.098 0.000 0.822 386 A HN 0.449 nan 8.150 nan 0.000 0.443 387 R N -0.744 119.669 120.500 -0.145 0.000 2.120 387 R HA -0.065 4.277 4.340 0.003 0.000 0.234 387 R C 1.976 178.210 176.300 -0.110 0.000 1.123 387 R CA 1.353 57.313 56.100 -0.234 0.000 0.975 387 R CB -0.489 29.807 30.300 -0.007 0.000 0.866 387 R HN 0.388 nan 8.270 nan 0.000 0.446 388 V N 0.805 120.730 119.914 0.017 0.000 2.307 388 V HA -0.257 3.864 4.120 0.003 0.000 0.245 388 V C 2.204 178.289 176.094 -0.016 0.000 1.045 388 V CA 1.818 64.162 62.300 0.073 0.000 1.024 388 V CB -0.422 31.472 31.823 0.118 0.000 0.651 388 V HN 0.318 nan 8.190 nan 0.000 0.449 389 R N -0.321 120.031 120.500 -0.247 0.000 2.083 389 R HA -0.141 4.201 4.340 0.003 0.000 0.237 389 R C 2.358 178.585 176.300 -0.123 0.000 1.137 389 R CA 1.550 57.507 56.100 -0.238 0.000 0.951 389 R CB -0.589 29.468 30.300 -0.406 0.000 0.851 389 R HN 0.394 nan 8.270 nan 0.000 0.434 390 L N 0.134 121.224 121.223 -0.222 0.000 2.083 390 L HA -0.176 4.166 4.340 0.003 0.000 0.209 390 L C 2.247 179.091 176.870 -0.045 0.000 1.083 390 L CA 1.258 55.930 54.840 -0.281 0.000 0.752 390 L CB -0.195 41.445 42.059 -0.699 0.000 0.899 390 L HN 0.147 nan 8.230 nan 0.000 0.433 391 F N 0.330 120.280 119.950 -0.001 0.000 2.134 391 F HA -0.267 4.262 4.527 0.003 0.000 0.299 391 F C 2.629 178.532 175.800 0.173 0.000 1.097 391 F CA 1.410 59.615 58.000 0.342 0.000 1.264 391 F CB 0.019 39.201 39.000 0.304 0.000 1.001 391 F HN -0.113 nan 8.300 nan 0.000 0.479 392 K N 0.479 121.111 120.400 0.387 0.000 2.057 392 K HA -0.189 4.132 4.320 0.003 0.000 0.207 392 K C 2.029 178.734 176.600 0.174 0.000 1.049 392 K CA 1.536 57.983 56.287 0.266 0.000 0.931 392 K CB -0.458 32.134 32.500 0.154 0.000 0.714 392 K HN 0.441 nan 8.250 nan 0.000 0.440 393 Q N 0.298 120.162 119.800 0.107 0.000 1.975 393 Q HA -0.103 4.239 4.340 0.003 0.000 0.205 393 Q C 2.241 178.293 176.000 0.087 0.000 0.990 393 Q CA 1.599 57.442 55.803 0.066 0.000 0.845 393 Q CB -0.191 28.555 28.738 0.015 0.000 0.913 393 Q HN 0.240 nan 8.270 nan 0.000 0.420 394 L N 0.286 121.564 121.223 0.091 0.000 2.187 394 L HA -0.203 4.139 4.340 0.003 0.000 0.213 394 L C 2.320 179.275 176.870 0.142 0.000 1.100 394 L CA 0.340 55.233 54.840 0.088 0.000 0.765 394 L CB -0.390 41.709 42.059 0.066 0.000 0.904 394 L HN 0.247 nan 8.230 nan 0.000 0.437 395 L N -0.731 120.599 121.223 0.178 0.000 2.072 395 L HA -0.123 4.219 4.340 0.003 0.000 0.205 395 L C 2.635 179.659 176.870 0.257 0.000 1.079 395 L CA 1.627 56.646 54.840 0.299 0.000 0.752 395 L CB -0.266 42.000 42.059 0.345 0.000 0.906 395 L HN 0.106 nan 8.230 nan 0.000 0.436 396 S N -1.287 114.513 115.700 0.166 0.000 2.357 396 S HA -0.135 4.337 4.470 0.003 0.000 0.221 396 S C 1.972 176.604 174.600 0.053 0.000 1.031 396 S CA 1.338 59.597 58.200 0.098 0.000 0.982 396 S CB -0.432 62.813 63.200 0.074 0.000 0.853 396 S HN 0.439 nan 8.310 nan 0.000 0.458 397 S N 1.103 116.839 115.700 0.059 0.000 2.419 397 S HA -0.054 4.418 4.470 0.003 0.000 0.235 397 S C 1.412 176.012 174.600 0.000 0.000 1.019 397 S CA 1.052 59.266 58.200 0.023 0.000 0.982 397 S CB -0.325 62.895 63.200 0.035 0.000 0.789 397 S HN 0.566 nan 8.310 nan 0.000 0.490 398 F N 2.379 122.249 119.950 -0.133 0.000 2.569 398 F HA 0.055 4.583 4.527 0.003 0.000 0.295 398 F C 2.284 177.897 175.800 -0.312 0.000 1.115 398 F CA 0.621 58.460 58.000 -0.268 0.000 1.450 398 F CB -0.303 38.486 39.000 -0.352 0.000 1.107 398 F HN 0.244 nan 8.300 nan 0.000 0.563 399 Q N -0.348 119.271 119.800 -0.301 0.000 2.089 399 Q HA -0.062 4.280 4.340 0.003 0.000 0.195 399 Q C 1.931 177.745 176.000 -0.309 0.000 0.963 399 Q CA 0.533 56.123 55.803 -0.356 0.000 0.834 399 Q CB -0.558 28.117 28.738 -0.104 0.000 0.906 399 Q HN 0.131 nan 8.270 nan 0.000 0.452 400 R N 1.100 121.484 120.500 -0.193 0.000 2.115 400 R HA -0.018 4.324 4.340 0.003 0.000 0.230 400 R C 1.780 177.960 176.300 -0.199 0.000 1.111 400 R CA 1.161 57.169 56.100 -0.154 0.000 0.976 400 R CB -0.821 29.425 30.300 -0.090 0.000 0.870 400 R HN 0.521 nan 8.270 nan 0.000 0.445 401 N N 1.158 119.703 118.700 -0.258 0.000 2.467 401 N HA -0.100 4.641 4.740 0.003 0.000 0.184 401 N C 1.352 176.614 175.510 -0.412 0.000 1.106 401 N CA 0.145 53.026 53.050 -0.282 0.000 0.892 401 N CB 0.138 38.467 38.487 -0.264 0.000 0.969 401 N HN 0.136 nan 8.380 nan 0.000 0.454 402 R N 0.401 120.566 120.500 -0.557 0.000 2.323 402 R HA -0.003 4.339 4.340 0.003 0.000 0.198 402 R C -0.321 175.760 176.300 -0.366 0.000 0.988 402 R CA 0.782 56.485 56.100 -0.662 0.000 1.041 402 R CB 0.157 29.925 30.300 -0.887 0.000 0.926 402 R HN 0.128 nan 8.270 nan 0.000 0.476 403 D N -0.809 119.434 120.400 -0.261 0.000 2.395 403 D HA 0.088 4.730 4.640 0.003 0.000 0.213 403 D C 0.600 176.826 176.300 -0.124 0.000 1.110 403 D CA 0.198 54.099 54.000 -0.165 0.000 0.835 403 D CB 0.659 41.381 40.800 -0.130 0.000 0.965 403 D HN 0.217 nan 8.370 nan 0.000 0.505 404 L N -0.811 120.329 121.223 -0.137 0.000 3.128 404 L HA 0.204 4.546 4.340 0.003 0.000 0.277 404 L C 1.241 178.080 176.870 -0.051 0.000 1.171 404 L CA 0.097 54.889 54.840 -0.079 0.000 1.008 404 L CB 0.728 42.749 42.059 -0.063 0.000 1.442 404 L HN -0.106 nan 8.230 nan 0.000 0.584 405 V N -1.300 118.554 119.914 -0.100 0.000 3.471 405 V HA 0.045 4.166 4.120 0.003 0.000 0.258 405 V C 1.610 177.690 176.094 -0.023 0.000 1.192 405 V CA 0.833 63.108 62.300 -0.041 0.000 1.116 405 V CB 0.585 32.323 31.823 -0.142 0.000 0.792 405 V HN 0.242 nan 8.190 nan 0.000 0.459 406 S N 0.136 115.799 115.700 -0.061 0.000 2.859 406 S HA 0.160 4.632 4.470 0.003 0.000 0.245 406 S C 1.059 175.647 174.600 -0.020 0.000 1.008 406 S CA 0.256 58.431 58.200 -0.041 0.000 1.089 406 S CB 0.258 63.419 63.200 -0.064 0.000 0.798 406 S HN 0.359 nan 8.310 nan 0.000 0.477 407 V N -1.000 118.911 119.914 -0.005 0.000 3.229 407 V HA 0.411 4.533 4.120 0.003 0.000 0.239 407 V C 1.531 177.633 176.094 0.013 0.000 1.390 407 V CA 0.407 62.707 62.300 0.001 0.000 1.231 407 V CB 0.399 32.220 31.823 -0.003 0.000 1.025 407 V HN 0.461 nan 8.190 nan 0.000 0.461 408 G N 0.243 109.061 108.800 0.029 0.000 2.227 408 G HA2 -0.101 3.861 3.960 0.003 0.000 0.168 408 G HA3 -0.101 3.861 3.960 0.003 0.000 0.168 408 G C 0.920 175.841 174.900 0.036 0.000 1.006 408 G CA 0.332 45.452 45.100 0.034 0.000 0.684 408 G HN 0.808 nan 8.290 nan 0.000 0.489 409 A N -0.540 122.306 122.820 0.044 0.000 2.121 409 A HA 0.357 4.679 4.320 0.003 0.000 0.218 409 A C 0.932 178.560 177.584 0.073 0.000 1.154 409 A CA 1.302 53.364 52.037 0.041 0.000 0.679 409 A CB -0.252 18.768 19.000 0.035 0.000 0.795 409 A HN 1.230 nan 8.150 nan 0.000 0.458 410 Y N 0.988 121.276 120.300 -0.021 0.000 2.504 410 Y HA 0.462 5.014 4.550 0.003 0.000 0.351 410 Y C 0.378 176.272 175.900 -0.010 0.000 0.988 410 Y CA -1.367 56.723 58.100 -0.017 0.000 1.239 410 Y CB 0.109 38.559 38.460 -0.018 0.000 1.128 410 Y HN 0.165 nan 8.280 nan 0.000 0.525 411 A N 7.592 130.086 122.820 -0.544 0.000 2.798 411 A HA 0.240 4.562 4.320 0.003 0.000 0.316 411 A C 0.281 177.399 177.584 -0.777 0.000 1.506 411 A CA -0.785 50.969 52.037 -0.472 0.000 1.162 411 A CB -0.472 18.378 19.000 -0.251 0.000 1.138 411 A HN 0.816 nan 8.150 nan 0.000 0.532 412 K N 1.155 121.055 120.400 -0.835 0.000 2.524 412 K HA 0.250 4.572 4.320 0.003 0.000 0.279 412 K C 1.237 177.687 176.600 -0.249 0.000 0.993 412 K CA 1.558 57.505 56.287 -0.566 0.000 1.030 412 K CB 0.131 32.593 32.500 -0.064 0.000 0.891 412 K HN 1.052 nan 8.250 nan 0.000 0.488 413 G N 1.583 110.309 108.800 -0.123 0.000 2.813 413 G HA2 -0.187 3.775 3.960 0.003 0.000 0.194 413 G HA3 -0.187 3.775 3.960 0.003 0.000 0.194 413 G C -0.174 174.709 174.900 -0.027 0.000 1.010 413 G CA 0.096 45.161 45.100 -0.059 0.000 0.771 413 G HN 0.772 nan 8.290 nan 0.000 0.485 414 S N 0.063 115.741 115.700 -0.035 0.000 2.719 414 S HA 0.547 5.018 4.470 0.003 0.000 0.285 414 S C 0.135 174.795 174.600 0.100 0.000 1.137 414 S CA 0.771 58.983 58.200 0.019 0.000 1.012 414 S CB 1.639 64.839 63.200 -0.000 0.000 1.134 414 S HN 1.174 nan 8.310 nan 0.000 0.544 415 D N 0.774 121.227 120.400 0.089 0.000 2.886 415 D HA -0.086 4.556 4.640 0.003 0.000 0.221 415 D C -1.883 174.473 176.300 0.094 0.000 1.227 415 D CA 0.376 54.433 54.000 0.095 0.000 0.746 415 D CB -0.611 40.264 40.800 0.126 0.000 0.935 415 D HN 0.340 nan 8.370 nan 0.000 0.399 416 P HA -0.259 nan 4.420 nan 0.000 0.218 416 P C 1.505 178.834 177.300 0.049 0.000 1.147 416 P CA 1.342 64.475 63.100 0.054 0.000 0.827 416 P CB 0.023 31.743 31.700 0.033 0.000 0.778 417 M N -1.369 118.256 119.600 0.042 0.000 2.149 417 M HA -0.158 4.324 4.480 0.003 0.000 0.261 417 M C 1.840 178.162 176.300 0.036 0.000 1.064 417 M CA 1.798 57.119 55.300 0.034 0.000 1.102 417 M CB -1.128 31.488 32.600 0.028 0.000 1.369 417 M HN -0.106 nan 8.290 nan 0.000 0.408 418 L N -0.820 120.429 121.223 0.044 0.000 2.179 418 L HA -0.145 4.197 4.340 0.003 0.000 0.208 418 L C 1.522 178.411 176.870 0.031 0.000 1.096 418 L CA 0.944 55.795 54.840 0.018 0.000 0.779 418 L CB -0.570 41.464 42.059 -0.041 0.000 0.922 418 L HN 0.304 nan 8.230 nan 0.000 0.443 419 D N 0.124 120.572 120.400 0.081 0.000 2.097 419 D HA -0.246 4.396 4.640 0.003 0.000 0.197 419 D C 1.731 178.048 176.300 0.027 0.000 0.984 419 D CA 1.214 55.263 54.000 0.081 0.000 0.826 419 D CB 0.007 40.858 40.800 0.085 0.000 0.973 419 D HN 0.187 nan 8.370 nan 0.000 0.460 420 K N 0.328 120.741 120.400 0.023 0.000 2.569 420 K HA 0.133 4.455 4.320 0.003 0.000 0.193 420 K C 1.281 177.873 176.600 -0.014 0.000 1.026 420 K CA 0.070 56.363 56.287 0.009 0.000 1.093 420 K CB 0.240 32.758 32.500 0.031 0.000 0.849 420 K HN 0.010 nan 8.250 nan 0.000 0.509 421 A N 0.892 123.693 122.820 -0.031 0.000 1.919 421 A HA 0.047 4.369 4.320 0.003 0.000 0.211 421 A C 1.887 179.341 177.584 -0.216 0.000 1.310 421 A CA 0.486 52.480 52.037 -0.071 0.000 0.651 421 A CB -0.444 18.552 19.000 -0.007 0.000 0.996 421 A HN 0.448 nan 8.150 nan 0.000 0.479 422 I N -1.677 118.725 120.570 -0.281 0.000 2.439 422 I HA -0.112 4.060 4.170 0.003 0.000 0.251 422 I C 1.936 177.953 176.117 -0.167 0.000 1.139 422 I CA 2.232 63.276 61.300 -0.427 0.000 1.438 422 I CB -0.736 37.100 38.000 -0.273 0.000 1.085 422 I HN 0.176 nan 8.210 nan 0.000 0.427 423 T N 2.077 116.574 114.554 -0.095 0.000 2.684 423 T HA -0.106 4.245 4.350 0.003 0.000 0.267 423 T C 1.848 176.501 174.700 -0.079 0.000 1.036 423 T CA 2.028 64.093 62.100 -0.058 0.000 1.148 423 T CB -0.377 68.470 68.868 -0.036 0.000 0.863 423 T HN 0.369 nan 8.240 nan 0.000 0.436 424 L N -0.301 120.852 121.223 -0.117 0.000 2.529 424 L HA 0.155 4.496 4.340 0.003 0.000 0.223 424 L C 2.303 179.046 176.870 -0.211 0.000 1.113 424 L CA -0.061 54.665 54.840 -0.190 0.000 0.861 424 L CB -0.285 41.608 42.059 -0.278 0.000 1.012 424 L HN 0.468 nan 8.230 nan 0.000 0.461 425 W N 3.812 124.882 121.300 -0.385 0.000 2.289 425 W HA -0.231 4.431 4.660 0.003 0.000 0.331 425 W C -0.738 175.631 176.519 -0.249 0.000 1.283 425 W CA 2.282 59.375 57.345 -0.419 0.000 1.252 425 W CB -1.563 27.482 29.460 -0.692 0.000 1.153 425 W HN 0.104 nan 8.180 nan 0.000 0.467 426 P HA -0.242 nan 4.420 nan 0.000 0.218 426 P C 1.233 178.394 177.300 -0.233 0.000 1.146 426 P CA 2.302 65.284 63.100 -0.197 0.000 0.820 426 P CB -0.400 31.280 31.700 -0.033 0.000 0.778 427 Q N -0.498 119.167 119.800 -0.226 0.000 2.137 427 Q HA -0.061 4.281 4.340 0.003 0.000 0.198 427 Q C 2.336 178.224 176.000 -0.187 0.000 0.960 427 Q CA 1.075 56.767 55.803 -0.185 0.000 0.847 427 Q CB -0.535 28.083 28.738 -0.199 0.000 0.915 427 Q HN 0.310 nan 8.270 nan 0.000 0.448 428 L N -1.062 119.957 121.223 -0.341 0.000 2.162 428 L HA 0.077 4.419 4.340 0.003 0.000 0.205 428 L C 2.035 178.831 176.870 -0.123 0.000 1.086 428 L CA 1.582 56.274 54.840 -0.247 0.000 0.778 428 L CB -0.726 40.931 42.059 -0.670 0.000 0.928 428 L HN 0.017 nan 8.230 nan 0.000 0.446 429 E N 0.783 120.683 120.200 -0.500 0.000 2.153 429 E HA -0.155 4.196 4.350 0.003 0.000 0.194 429 E C 2.072 178.608 176.600 -0.107 0.000 0.988 429 E CA 1.091 57.256 56.400 -0.393 0.000 0.811 429 E CB -0.028 29.262 29.700 -0.683 0.000 0.746 429 E HN 0.633 nan 8.360 nan 0.000 0.466 430 A N -0.230 122.525 122.820 -0.108 0.000 2.169 430 A HA -0.011 4.311 4.320 0.003 0.000 0.212 430 A C 1.657 179.245 177.584 0.007 0.000 1.153 430 A CA 0.115 52.122 52.037 -0.051 0.000 0.756 430 A CB -0.412 18.554 19.000 -0.057 0.000 0.813 430 A HN 0.464 nan 8.150 nan 0.000 0.471 431 F N 0.144 120.049 119.950 -0.076 0.000 2.219 431 F HA 0.093 4.622 4.527 0.003 0.000 0.294 431 F C 1.716 177.489 175.800 -0.044 0.000 1.086 431 F CA 1.028 59.006 58.000 -0.038 0.000 1.330 431 F CB -0.031 38.998 39.000 0.048 0.000 1.047 431 F HN 0.113 nan 8.300 nan 0.000 0.495 432 L N 0.129 121.475 121.223 0.205 0.000 1.988 432 L HA -0.132 4.210 4.340 0.003 0.000 0.207 432 L C 1.005 177.804 176.870 -0.119 0.000 1.071 432 L CA 0.888 55.781 54.840 0.088 0.000 0.744 432 L CB -0.908 41.298 42.059 0.245 0.000 0.893 432 L HN 0.063 nan 8.230 nan 0.000 0.433 433 Q N 0.722 120.412 119.800 -0.183 0.000 2.315 433 Q HA 0.041 4.383 4.340 0.003 0.000 0.289 433 Q C -0.273 175.628 176.000 -0.165 0.000 1.044 433 Q CA 0.781 56.434 55.803 -0.251 0.000 0.920 433 Q CB 0.598 29.208 28.738 -0.213 0.000 1.214 433 Q HN 0.184 nan 8.270 nan 0.000 0.392 434 Q N 0.741 120.462 119.800 -0.131 0.000 2.309 434 Q HA 0.476 4.818 4.340 0.003 0.000 0.273 434 Q C -1.047 174.911 176.000 -0.070 0.000 1.040 434 Q CA -0.549 55.189 55.803 -0.108 0.000 0.834 434 Q CB 1.606 30.271 28.738 -0.122 0.000 1.345 434 Q HN 0.785 nan 8.270 nan 0.000 0.414 435 G N 2.554 111.321 108.800 -0.055 0.000 2.503 435 G HA2 0.233 4.194 3.960 0.003 0.000 0.257 435 G HA3 0.233 4.194 3.960 0.003 0.000 0.257 435 G C 0.813 175.657 174.900 -0.095 0.000 1.214 435 G CA -0.430 44.643 45.100 -0.044 0.000 0.839 435 G HN 0.812 nan 8.290 nan 0.000 0.559 436 I N -0.138 120.303 120.570 -0.215 0.000 2.335 436 I HA -0.165 4.007 4.170 0.003 0.000 0.251 436 I C 1.139 176.897 176.117 -0.598 0.000 1.129 436 I CA 1.282 62.286 61.300 -0.494 0.000 1.402 436 I CB -0.149 37.371 38.000 -0.801 0.000 1.069 436 I HN 0.377 nan 8.210 nan 0.000 0.424 437 F N 0.287 120.274 119.950 0.062 0.000 2.708 437 F HA 0.248 4.776 4.527 0.003 0.000 0.300 437 F C 0.872 176.717 175.800 0.076 0.000 1.118 437 F CA -0.428 57.645 58.000 0.121 0.000 1.307 437 F CB 0.128 39.159 39.000 0.051 0.000 0.986 437 F HN -0.027 nan 8.300 nan 0.000 0.522 438 E N 1.936 122.203 120.200 0.112 0.000 2.134 438 E HA 0.315 4.667 4.350 0.003 0.000 0.278 438 E C -0.324 176.157 176.600 -0.198 0.000 0.959 438 E CA -0.788 55.592 56.400 -0.034 0.000 0.783 438 E CB 0.983 30.657 29.700 -0.044 0.000 1.095 438 E HN 0.202 nan 8.360 nan 0.000 0.399 439 R N 3.352 123.599 120.500 -0.421 0.000 2.229 439 R HA 0.487 4.829 4.340 0.003 0.000 0.328 439 R C -1.191 174.904 176.300 -0.342 0.000 1.009 439 R CA -0.260 55.421 56.100 -0.699 0.000 0.864 439 R CB 1.227 30.948 30.300 -0.965 0.000 1.085 439 R HN 0.502 nan 8.270 nan 0.000 0.453 440 A N 4.822 127.493 122.820 -0.249 0.000 2.690 440 A HA 0.184 4.505 4.320 0.003 0.000 0.342 440 A C -0.639 176.874 177.584 -0.117 0.000 1.410 440 A CA -0.690 51.237 52.037 -0.184 0.000 0.958 440 A CB 0.094 18.975 19.000 -0.199 0.000 1.153 440 A HN 0.867 nan 8.150 nan 0.000 0.497 441 D N 0.694 121.033 120.400 -0.102 0.000 2.341 441 D HA -0.102 4.540 4.640 0.003 0.000 0.235 441 D C 1.162 177.484 176.300 0.038 0.000 1.265 441 D CA 0.054 54.045 54.000 -0.015 0.000 0.888 441 D CB 0.356 41.143 40.800 -0.021 0.000 1.192 441 D HN 0.665 nan 8.370 nan 0.000 0.462 442 W N 1.994 123.274 121.300 -0.034 0.000 2.378 442 W HA -0.151 4.510 4.660 0.003 0.000 0.313 442 W C 1.639 178.147 176.519 -0.018 0.000 1.197 442 W CA 1.344 58.682 57.345 -0.012 0.000 1.304 442 W CB -0.182 29.279 29.460 0.002 0.000 1.148 442 W HN 0.579 nan 8.180 nan 0.000 0.494 443 E N 0.660 120.859 120.200 -0.003 0.000 2.058 443 E HA -0.271 4.080 4.350 0.003 0.000 0.194 443 E C 1.622 178.126 176.600 -0.161 0.000 0.997 443 E CA 2.062 58.404 56.400 -0.096 0.000 0.801 443 E CB -0.445 29.277 29.700 0.037 0.000 0.746 443 E HN 0.122 nan 8.360 nan 0.000 0.450 444 D N 0.011 120.344 120.400 -0.112 0.000 2.123 444 D HA -0.103 4.539 4.640 0.003 0.000 0.196 444 D C 2.139 178.342 176.300 -0.161 0.000 0.992 444 D CA 1.133 55.062 54.000 -0.119 0.000 0.833 444 D CB -0.312 40.422 40.800 -0.110 0.000 0.954 444 D HN 0.070 nan 8.370 nan 0.000 0.455 445 S N -0.042 115.523 115.700 -0.225 0.000 2.355 445 S HA -0.042 4.430 4.470 0.003 0.000 0.222 445 S C 2.159 176.636 174.600 -0.206 0.000 1.031 445 S CA 0.510 58.563 58.200 -0.246 0.000 0.993 445 S CB -0.112 62.921 63.200 -0.279 0.000 0.859 445 S HN 0.234 nan 8.310 nan 0.000 0.453 446 L N 1.281 122.243 121.223 -0.436 0.000 2.005 446 L HA -0.107 4.235 4.340 0.003 0.000 0.207 446 L C 2.858 179.614 176.870 -0.191 0.000 1.072 446 L CA 1.241 55.826 54.840 -0.425 0.000 0.744 446 L CB -0.655 41.044 42.059 -0.600 0.000 0.895 446 L HN 0.351 nan 8.230 nan 0.000 0.433 447 Q N 0.213 119.917 119.800 -0.160 0.000 2.197 447 Q HA -0.269 4.073 4.340 0.003 0.000 0.207 447 Q C 2.128 178.111 176.000 -0.029 0.000 0.984 447 Q CA 2.065 57.820 55.803 -0.080 0.000 0.869 447 Q CB 0.005 28.700 28.738 -0.072 0.000 0.906 447 Q HN 0.560 nan 8.270 nan 0.000 0.426 448 A N 0.235 123.059 122.820 0.007 0.000 1.930 448 A HA -0.102 4.220 4.320 0.003 0.000 0.215 448 A C 1.919 179.622 177.584 0.199 0.000 1.176 448 A CA 0.848 52.956 52.037 0.118 0.000 0.632 448 A CB -0.424 18.654 19.000 0.130 0.000 0.819 448 A HN 0.418 nan 8.150 nan 0.000 0.445 449 L N -0.397 120.940 121.223 0.191 0.000 2.109 449 L HA -0.068 4.274 4.340 0.003 0.000 0.207 449 L C 1.828 178.697 176.870 -0.000 0.000 1.086 449 L CA 2.031 56.859 54.840 -0.020 0.000 0.760 449 L CB -0.282 41.739 42.059 -0.062 0.000 0.910 449 L HN 0.359 nan 8.230 nan 0.000 0.437 450 D N -0.698 119.698 120.400 -0.006 0.000 2.264 450 D HA -0.131 4.511 4.640 0.003 0.000 0.208 450 D C 1.983 178.293 176.300 0.016 0.000 0.966 450 D CA 0.971 54.977 54.000 0.009 0.000 0.864 450 D CB 0.236 41.023 40.800 -0.022 0.000 0.933 450 D HN 0.409 nan 8.370 nan 0.000 0.499 451 L N -0.191 121.031 121.223 -0.001 0.000 2.298 451 L HA 0.102 4.444 4.340 0.003 0.000 0.209 451 L C 2.384 179.228 176.870 -0.045 0.000 1.084 451 L CA 0.286 55.118 54.840 -0.013 0.000 0.816 451 L CB -0.038 42.014 42.059 -0.011 0.000 0.967 451 L HN -0.026 nan 8.230 nan 0.000 0.460 452 I N -1.290 119.221 120.570 -0.098 0.000 2.876 452 I HA -0.148 4.024 4.170 0.003 0.000 0.264 452 I C 1.874 177.801 176.117 -0.316 0.000 1.204 452 I CA 0.993 62.143 61.300 -0.249 0.000 1.485 452 I CB 0.171 37.929 38.000 -0.402 0.000 1.103 452 I HN 0.111 nan 8.210 nan 0.000 0.446 453 F N 0.596 120.491 119.950 -0.091 0.000 2.480 453 F HA 0.296 4.825 4.527 0.003 0.000 0.258 453 F C -1.321 174.445 175.800 -0.057 0.000 0.941 453 F CA -0.114 57.836 58.000 -0.083 0.000 1.085 453 F CB -1.246 37.707 39.000 -0.078 0.000 1.222 453 F HN -0.093 nan 8.300 nan 0.000 0.724 454 P HA 0.229 nan 4.420 nan 0.000 0.350 454 P C -1.103 176.224 177.300 0.046 0.000 1.178 454 P CA -0.067 63.083 63.100 0.084 0.000 0.790 454 P CB 1.504 33.227 31.700 0.039 0.000 1.448 455 T N 0.623 115.194 114.554 0.027 0.000 2.781 455 T HA 0.386 4.738 4.350 0.003 0.000 0.305 455 T C 0.521 175.230 174.700 0.015 0.000 1.001 455 T CA -0.457 61.653 62.100 0.017 0.000 0.950 455 T CB -0.920 67.955 68.868 0.012 0.000 0.955 455 T HN 0.157 nan 8.240 nan 0.000 0.471 456 V N 0.000 119.922 119.914 0.013 0.000 2.409 456 V HA 0.000 4.122 4.120 0.003 0.000 0.244 456 V CA 0.000 62.307 62.300 0.011 0.000 1.235 456 V CB 0.000 31.827 31.823 0.006 0.000 1.184 456 V HN 0.000 nan 8.190 nan 0.000 0.556