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 2hzp_1_A DATA FIRST_RESID 6 DATA SEQUENCE LELPADTVQR IAAELKCHPT DERVALHLDE EDKLRHFREX FYIPKIQDLP DATA SEQUENCE PVDLSLVNKD ENAIYFLGNS LGLQPKMVKT YLEEELDKWA KIAAYGHEVG DATA SEQUENCE KRPWITGDES IVGLMKDIVG ANEKEIALMN ALTVNLHLLM LSFFKPTPKR DATA SEQUENCE YKILLEAKAF PSDHYAIESQ LQLHGLNIEE SMRMIKPREG EETLRIEDIL DATA SEQUENCE EVIEKEGDSI AVILFSGVHF YTGQHFNIPA ITKAGQAKGC YVGFDLAHAV DATA SEQUENCE GNVELYLHDW GVDFACWCSY KYLNAGAGGI AGAFIHEKHA HTIKPALVGW DATA SEQUENCE FGHELSTRFK MDNKLQLIPG VCGFRISNPP ILLVCSLHAS LEIFKQATMK DATA SEQUENCE ALRKKSVLLT GYLEYLIKHN YGKXXXXXXX XVVNIITPSH VEERGCQLTI DATA SEQUENCE TFSVPNKDVF QELEKRGVVC DKRNPNGIRV APVPLYNSFH DVYKFTNLLT DATA SEQUENCE SILDS 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.864 176.870 -0.009 0.000 1.165 6 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 6 L CB 0.000 42.061 42.059 0.003 0.000 0.961 7 E N 1.851 122.044 120.200 -0.011 0.000 2.366 7 E HA 0.326 4.675 4.350 -0.002 0.000 0.266 7 E C -0.866 175.723 176.600 -0.018 0.000 1.015 7 E CA -0.245 56.145 56.400 -0.017 0.000 0.906 7 E CB 0.593 30.281 29.700 -0.021 0.000 0.979 7 E HN 0.420 nan 8.360 nan 0.000 0.443 8 L N 6.463 127.673 121.223 -0.021 0.000 2.452 8 L HA 0.103 4.442 4.340 -0.002 0.000 0.267 8 L C -1.492 175.371 176.870 -0.012 0.000 1.188 8 L CA -1.502 53.326 54.840 -0.020 0.000 0.821 8 L CB 0.395 42.440 42.059 -0.024 0.000 1.102 8 L HN 0.565 nan 8.230 nan 0.000 0.470 9 P HA -0.241 nan 4.420 nan 0.000 0.215 9 P C 1.286 178.581 177.300 -0.009 0.000 1.157 9 P CA 1.738 64.855 63.100 0.028 0.000 0.874 9 P CB 0.124 31.873 31.700 0.080 0.000 0.790 10 A N -0.110 122.712 122.820 0.004 0.000 1.917 10 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 10 A C 2.018 179.513 177.584 -0.147 0.000 1.182 10 A CA 2.306 54.303 52.037 -0.066 0.000 0.633 10 A CB -1.439 17.624 19.000 0.104 0.000 0.819 10 A HN 0.140 nan 8.150 nan 0.000 0.448 11 D N -0.951 119.406 120.400 -0.072 0.000 2.149 11 D HA -0.064 4.574 4.640 -0.002 0.000 0.201 11 D C 2.003 178.247 176.300 -0.094 0.000 0.972 11 D CA 1.663 55.619 54.000 -0.072 0.000 0.835 11 D CB -0.622 40.155 40.800 -0.039 0.000 0.966 11 D HN 0.403 nan 8.370 nan 0.000 0.476 12 T N 0.990 115.492 114.554 -0.088 0.000 2.684 12 T HA -0.105 4.244 4.350 -0.002 0.000 0.267 12 T C 2.312 176.927 174.700 -0.142 0.000 1.036 12 T CA 0.810 62.852 62.100 -0.097 0.000 1.148 12 T CB -0.358 68.463 68.868 -0.078 0.000 0.863 12 T HN -0.035 nan 8.240 nan 0.000 0.436 13 V N 1.531 121.336 119.914 -0.181 0.000 2.287 13 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 13 V C 2.622 178.569 176.094 -0.244 0.000 1.053 13 V CA 1.782 63.941 62.300 -0.235 0.000 1.027 13 V CB -0.676 30.959 31.823 -0.314 0.000 0.646 13 V HN 0.525 nan 8.190 nan 0.000 0.447 14 Q N -0.680 118.964 119.800 -0.260 0.000 2.119 14 Q HA -0.192 4.147 4.340 -0.002 0.000 0.201 14 Q C 2.494 178.412 176.000 -0.136 0.000 0.972 14 Q CA 1.501 57.187 55.803 -0.195 0.000 0.847 14 Q CB -0.226 28.420 28.738 -0.153 0.000 0.903 14 Q HN 0.543 nan 8.270 nan 0.000 0.433 15 R N 0.575 121.004 120.500 -0.119 0.000 2.081 15 R HA -0.148 4.190 4.340 -0.002 0.000 0.235 15 R C 2.085 178.316 176.300 -0.116 0.000 1.131 15 R CA 1.105 57.147 56.100 -0.098 0.000 0.960 15 R CB -0.065 30.188 30.300 -0.079 0.000 0.856 15 R HN 0.181 nan 8.270 nan 0.000 0.436 16 I N 1.255 121.743 120.570 -0.137 0.000 2.163 16 I HA -0.228 3.941 4.170 -0.002 0.000 0.243 16 I C 2.554 178.553 176.117 -0.197 0.000 1.085 16 I CA 1.592 62.787 61.300 -0.175 0.000 1.347 16 I CB -1.527 36.374 38.000 -0.166 0.000 1.044 16 I HN 0.303 nan 8.210 nan 0.000 0.408 17 A N 0.846 123.571 122.820 -0.160 0.000 1.908 17 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 17 A C 2.586 180.102 177.584 -0.113 0.000 1.181 17 A CA 2.193 54.151 52.037 -0.131 0.000 0.627 17 A CB -0.810 18.118 19.000 -0.120 0.000 0.818 17 A HN 0.438 nan 8.150 nan 0.000 0.445 18 A N -0.177 122.579 122.820 -0.106 0.000 1.877 18 A HA -0.205 4.113 4.320 -0.002 0.000 0.216 18 A C 1.908 179.440 177.584 -0.087 0.000 1.186 18 A CA 1.741 53.730 52.037 -0.081 0.000 0.620 18 A CB -0.639 18.319 19.000 -0.069 0.000 0.822 18 A HN 0.639 nan 8.150 nan 0.000 0.443 19 E N -0.298 119.835 120.200 -0.112 0.000 2.118 19 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 19 E C 1.749 178.265 176.600 -0.140 0.000 0.992 19 E CA 1.227 57.553 56.400 -0.123 0.000 0.804 19 E CB -0.275 29.334 29.700 -0.151 0.000 0.741 19 E HN 0.624 nan 8.360 nan 0.000 0.458 20 L N 0.197 121.315 121.223 -0.175 0.000 2.492 20 L HA 0.017 4.355 4.340 -0.002 0.000 0.223 20 L C 0.261 177.076 176.870 -0.091 0.000 1.132 20 L CA 0.288 55.031 54.840 -0.162 0.000 0.850 20 L CB -0.111 41.826 42.059 -0.203 0.000 0.966 20 L HN 0.048 nan 8.230 nan 0.000 0.454 21 K N 0.032 120.389 120.400 -0.071 0.000 3.162 21 K HA -0.183 4.136 4.320 -0.002 0.000 0.268 21 K C -0.369 176.221 176.600 -0.017 0.000 1.062 21 K CA 0.530 56.794 56.287 -0.037 0.000 0.769 21 K CB -2.329 30.153 32.500 -0.029 0.000 1.274 21 K HN 0.582 nan 8.250 nan 0.000 0.478 22 C N -2.921 116.370 119.300 -0.016 0.000 3.213 22 C HA 0.550 5.009 4.460 -0.002 0.000 0.319 22 C C 0.538 175.560 174.990 0.054 0.000 1.386 22 C CA -1.266 57.768 59.018 0.028 0.000 1.494 22 C CB 1.729 29.481 27.740 0.019 0.000 1.905 22 C HN 0.449 nan 8.230 nan 0.000 0.456 23 H N 1.377 120.457 119.070 0.017 0.000 2.732 23 H HA 0.209 4.763 4.556 -0.002 0.000 0.351 23 H C -1.674 173.677 175.328 0.038 0.000 1.090 23 H CA -0.505 55.561 56.048 0.031 0.000 1.431 23 H CB 1.630 31.417 29.762 0.042 0.000 1.447 23 H HN 0.443 nan 8.280 nan 0.000 0.582 24 P HA -0.137 nan 4.420 nan 0.000 0.220 24 P C 1.096 178.503 177.300 0.178 0.000 1.144 24 P CA 1.781 64.828 63.100 -0.089 0.000 0.800 24 P CB 0.036 31.636 31.700 -0.167 0.000 0.772 25 T N -5.729 109.007 114.554 0.303 0.000 3.129 25 T HA 0.036 4.385 4.350 -0.002 0.000 0.251 25 T C 0.613 175.539 174.700 0.377 0.000 1.117 25 T CA -0.298 62.001 62.100 0.331 0.000 1.034 25 T CB -0.538 68.446 68.868 0.195 0.000 0.968 25 T HN 0.003 nan 8.240 nan 0.000 0.526 26 D N 1.725 122.296 120.400 0.286 0.000 2.345 26 D HA 0.037 4.676 4.640 -0.002 0.000 0.247 26 D C 1.004 177.339 176.300 0.058 0.000 1.108 26 D CA -0.070 54.044 54.000 0.190 0.000 0.894 26 D CB 1.302 42.170 40.800 0.113 0.000 1.203 26 D HN 0.372 nan 8.370 nan 0.000 0.430 27 E N 2.932 123.024 120.200 -0.181 0.000 2.160 27 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 27 E C 1.636 178.078 176.600 -0.264 0.000 0.991 27 E CA 0.985 56.971 56.400 -0.690 0.000 0.810 27 E CB 0.249 29.603 29.700 -0.577 0.000 0.742 27 E HN 0.420 nan 8.360 nan 0.000 0.466 28 R N -0.225 120.206 120.500 -0.115 0.000 2.159 28 R HA -0.124 4.215 4.340 -0.002 0.000 0.237 28 R C 2.354 178.627 176.300 -0.045 0.000 1.131 28 R CA 1.181 57.242 56.100 -0.066 0.000 0.982 28 R CB -0.116 30.158 30.300 -0.043 0.000 0.868 28 R HN 0.126 nan 8.270 nan 0.000 0.453 29 V N 0.759 120.652 119.914 -0.036 0.000 2.307 29 V HA -0.235 3.884 4.120 -0.002 0.000 0.245 29 V C 2.428 178.454 176.094 -0.113 0.000 1.045 29 V CA 1.991 64.256 62.300 -0.058 0.000 1.024 29 V CB -0.669 31.144 31.823 -0.016 0.000 0.651 29 V HN 0.401 nan 8.190 nan 0.000 0.449 30 A N -0.163 122.635 122.820 -0.038 0.000 1.902 30 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 30 A C 2.210 179.812 177.584 0.031 0.000 1.181 30 A CA 1.728 53.780 52.037 0.023 0.000 0.623 30 A CB -0.555 18.654 19.000 0.348 0.000 0.818 30 A HN 0.499 nan 8.150 nan 0.000 0.443 31 L N -1.581 119.638 121.223 -0.006 0.000 2.083 31 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 31 L C 2.632 179.477 176.870 -0.041 0.000 1.083 31 L CA 1.849 56.661 54.840 -0.047 0.000 0.752 31 L CB -0.670 41.329 42.059 -0.101 0.000 0.899 31 L HN 0.644 nan 8.230 nan 0.000 0.433 32 H N 0.194 119.185 119.070 -0.131 0.000 2.326 32 H HA -0.122 4.433 4.556 -0.002 0.000 0.301 32 H C 2.206 177.412 175.328 -0.203 0.000 1.081 32 H CA 1.571 57.531 56.048 -0.147 0.000 1.334 32 H CB -0.002 29.670 29.762 -0.150 0.000 1.385 32 H HN 0.124 nan 8.280 nan 0.000 0.504 33 L N 0.096 121.140 121.223 -0.299 0.000 2.079 33 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 33 L C 1.994 178.631 176.870 -0.389 0.000 1.081 33 L CA 1.373 55.853 54.840 -0.600 0.000 0.752 33 L CB -0.331 40.972 42.059 -1.260 0.000 0.896 33 L HN 0.378 nan 8.230 nan 0.000 0.433 34 D N -0.037 120.297 120.400 -0.110 0.000 2.144 34 D HA -0.168 4.471 4.640 -0.002 0.000 0.200 34 D C 2.114 178.400 176.300 -0.023 0.000 0.978 34 D CA 1.073 55.121 54.000 0.079 0.000 0.833 34 D CB -0.008 40.875 40.800 0.138 0.000 0.961 34 D HN 0.395 nan 8.370 nan 0.000 0.470 35 E N 0.363 120.488 120.200 -0.125 0.000 2.153 35 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 35 E C 1.631 178.122 176.600 -0.181 0.000 0.988 35 E CA 0.696 57.006 56.400 -0.150 0.000 0.811 35 E CB 0.152 29.734 29.700 -0.197 0.000 0.746 35 E HN 0.227 nan 8.360 nan 0.000 0.466 36 E N 0.909 120.944 120.200 -0.274 0.000 2.442 36 E HA -0.053 4.296 4.350 -0.002 0.000 0.195 36 E C 0.005 176.545 176.600 -0.099 0.000 1.030 36 E CA 0.223 56.486 56.400 -0.228 0.000 0.869 36 E CB -0.114 29.385 29.700 -0.334 0.000 0.857 36 E HN 0.128 nan 8.360 nan 0.000 0.505 37 D N 1.673 122.049 120.400 -0.040 0.000 2.363 37 D HA -0.026 4.613 4.640 -0.002 0.000 0.263 37 D C 0.680 177.035 176.300 0.091 0.000 1.258 37 D CA 0.228 54.272 54.000 0.074 0.000 0.907 37 D CB 0.577 41.489 40.800 0.187 0.000 1.107 37 D HN -0.183 nan 8.370 nan 0.000 0.495 38 K N 2.775 123.233 120.400 0.096 0.000 2.442 38 K HA 0.005 4.324 4.320 -0.002 0.000 0.198 38 K C 1.113 177.856 176.600 0.239 0.000 1.042 38 K CA 0.607 56.974 56.287 0.132 0.000 0.958 38 K CB 0.207 32.771 32.500 0.107 0.000 0.766 38 K HN 0.541 nan 8.250 nan 0.000 0.474 39 L N -0.131 121.221 121.223 0.216 0.000 2.667 39 L HA 0.161 4.499 4.340 -0.002 0.000 0.232 39 L C 1.920 178.883 176.870 0.154 0.000 1.138 39 L CA -0.225 54.773 54.840 0.263 0.000 0.921 39 L CB 0.019 42.203 42.059 0.209 0.000 1.180 39 L HN -0.004 nan 8.230 nan 0.000 0.487 40 R N 0.979 121.571 120.500 0.154 0.000 2.117 40 R HA -0.223 4.116 4.340 -0.002 0.000 0.243 40 R C 2.511 178.856 176.300 0.075 0.000 1.143 40 R CA 1.965 58.139 56.100 0.123 0.000 0.968 40 R CB -0.330 30.041 30.300 0.118 0.000 0.863 40 R HN 0.557 nan 8.270 nan 0.000 0.444 41 H N -1.608 117.428 119.070 -0.056 0.000 2.491 41 H HA -0.070 4.485 4.556 -0.002 0.000 0.290 41 H C 1.351 176.583 175.328 -0.161 0.000 1.050 41 H CA 1.069 57.023 56.048 -0.157 0.000 1.309 41 H CB -0.568 29.025 29.762 -0.281 0.000 1.392 41 H HN 0.245 nan 8.280 nan 0.000 0.554 42 F N 1.834 121.554 119.950 -0.383 0.000 2.293 42 F HA 0.022 4.548 4.527 -0.002 0.000 0.300 42 F C 2.912 178.788 175.800 0.127 0.000 1.086 42 F CA 0.853 58.755 58.000 -0.164 0.000 1.375 42 F CB -0.353 38.539 39.000 -0.181 0.000 1.045 42 F HN 0.111 nan 8.300 nan 0.000 0.516 43 R N 0.625 121.288 120.500 0.271 0.000 2.127 43 R HA -0.130 4.209 4.340 -0.002 0.000 0.238 43 R C 0.913 177.354 176.300 0.236 0.000 1.134 43 R CA 0.933 57.211 56.100 0.296 0.000 0.975 43 R CB -0.081 30.337 30.300 0.196 0.000 0.865 43 R HN 0.126 nan 8.270 nan 0.000 0.447 47 Y N 3.559 123.867 120.300 0.014 0.000 2.504 47 Y HA 0.502 5.051 4.550 -0.002 0.000 0.351 47 Y C 0.232 176.057 175.900 -0.124 0.000 0.988 47 Y CA -0.460 57.610 58.100 -0.050 0.000 1.239 47 Y CB 0.252 38.676 38.460 -0.061 0.000 1.128 47 Y HN 0.236 nan 8.280 nan 0.000 0.525 48 I N 6.824 127.423 120.570 0.047 0.000 2.315 48 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 48 I C -2.032 174.073 176.117 -0.020 0.000 1.006 48 I CA -2.144 59.123 61.300 -0.055 0.000 1.265 48 I CB 0.903 38.895 38.000 -0.014 0.000 1.387 48 I HN 0.373 nan 8.210 nan 0.000 0.475 49 P HA 0.025 nan 4.420 nan 0.000 0.266 49 P C -0.855 176.451 177.300 0.010 0.000 1.193 49 P CA -0.146 62.939 63.100 -0.025 0.000 0.770 49 P CB 0.387 32.074 31.700 -0.022 0.000 0.836 50 K N 2.594 123.001 120.400 0.012 0.000 2.143 50 K HA 0.265 4.583 4.320 -0.002 0.000 0.272 50 K C 1.517 178.127 176.600 0.017 0.000 1.001 50 K CA -0.510 55.788 56.287 0.018 0.000 0.915 50 K CB 0.680 33.189 32.500 0.015 0.000 1.047 50 K HN 0.385 nan 8.250 nan 0.000 0.458 51 I N 1.573 122.153 120.570 0.017 0.000 2.194 51 I HA -0.367 3.802 4.170 -0.002 0.000 0.246 51 I C 2.420 178.541 176.117 0.005 0.000 1.093 51 I CA 1.466 62.772 61.300 0.010 0.000 1.355 51 I CB -0.149 37.853 38.000 0.003 0.000 1.046 51 I HN 0.604 nan 8.210 nan 0.000 0.413 52 Q N 0.173 119.976 119.800 0.005 0.000 2.364 52 Q HA -0.202 4.137 4.340 -0.002 0.000 0.207 52 Q C 0.749 176.750 176.000 0.002 0.000 0.970 52 Q CA 1.413 57.217 55.803 0.002 0.000 0.888 52 Q CB -0.384 28.355 28.738 0.002 0.000 0.951 52 Q HN 0.496 nan 8.270 nan 0.000 0.469 53 D N 0.919 121.321 120.400 0.004 0.000 2.348 53 D HA 0.166 4.805 4.640 -0.002 0.000 0.211 53 D C 0.325 176.630 176.300 0.009 0.000 0.998 53 D CA 0.109 54.111 54.000 0.003 0.000 0.873 53 D CB 0.273 41.072 40.800 -0.002 0.000 0.925 53 D HN 0.241 nan 8.370 nan 0.000 0.524 54 L N 2.005 123.236 121.223 0.013 0.000 2.361 54 L HA 0.117 4.455 4.340 -0.002 0.000 0.278 54 L C -1.107 175.770 176.870 0.012 0.000 1.113 54 L CA -1.393 53.460 54.840 0.021 0.000 0.849 54 L CB 0.708 42.782 42.059 0.024 0.000 1.155 54 L HN -0.234 nan 8.230 nan 0.000 0.452 55 P HA -0.158 nan 4.420 nan 0.000 0.216 55 P C -1.089 176.216 177.300 0.007 0.000 1.157 55 P CA 1.325 64.434 63.100 0.016 0.000 0.880 55 P CB -0.768 30.948 31.700 0.026 0.000 0.791 56 P HA 0.050 nan 4.420 nan 0.000 0.249 56 P C 0.163 177.444 177.300 -0.032 0.000 1.229 56 P CA 0.342 63.433 63.100 -0.015 0.000 0.788 56 P CB 0.065 31.748 31.700 -0.028 0.000 1.072 57 V N 2.143 122.040 119.914 -0.027 0.000 2.655 57 V HA 0.008 4.127 4.120 -0.002 0.000 0.300 57 V C 0.604 176.681 176.094 -0.028 0.000 1.044 57 V CA 0.296 62.576 62.300 -0.033 0.000 1.095 57 V CB 0.339 32.148 31.823 -0.024 0.000 0.952 57 V HN 0.063 nan 8.190 nan 0.000 0.485 58 D N 4.200 124.580 120.400 -0.034 0.000 2.359 58 D HA 0.228 4.866 4.640 -0.002 0.000 0.230 58 D C 0.924 177.210 176.300 -0.024 0.000 1.118 58 D CA -0.154 53.829 54.000 -0.028 0.000 0.844 58 D CB 1.227 42.007 40.800 -0.033 0.000 1.059 58 D HN 0.422 nan 8.370 nan 0.000 0.493 59 L N 2.730 123.943 121.223 -0.016 0.000 2.191 59 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 59 L C 2.395 179.258 176.870 -0.012 0.000 1.103 59 L CA 1.123 55.955 54.840 -0.012 0.000 0.769 59 L CB -0.456 41.598 42.059 -0.008 0.000 0.908 59 L HN 0.415 nan 8.230 nan 0.000 0.438 60 S N 0.002 115.694 115.700 -0.014 0.000 2.419 60 S HA -0.116 4.352 4.470 -0.002 0.000 0.233 60 S C 1.740 176.330 174.600 -0.017 0.000 1.016 60 S CA 0.838 59.030 58.200 -0.013 0.000 0.974 60 S CB -0.383 62.809 63.200 -0.014 0.000 0.786 60 S HN 0.463 nan 8.310 nan 0.000 0.492 61 L N 1.555 122.764 121.223 -0.022 0.000 2.567 61 L HA 0.342 4.681 4.340 -0.002 0.000 0.225 61 L C 0.519 177.373 176.870 -0.027 0.000 1.119 61 L CA -0.216 54.607 54.840 -0.029 0.000 0.871 61 L CB 0.295 42.330 42.059 -0.040 0.000 1.036 61 L HN 0.377 nan 8.230 nan 0.000 0.459 62 V N -4.287 115.615 119.914 -0.019 0.000 3.074 62 V HA 0.461 4.580 4.120 -0.002 0.000 0.314 62 V C -0.754 175.338 176.094 -0.003 0.000 1.117 62 V CA -1.035 61.257 62.300 -0.014 0.000 1.014 62 V CB 1.845 33.659 31.823 -0.016 0.000 1.057 62 V HN 0.075 nan 8.190 nan 0.000 0.438 63 N N 1.401 120.103 118.700 0.004 0.000 2.419 63 N HA 0.357 5.096 4.740 -0.002 0.000 0.264 63 N C -0.582 174.936 175.510 0.013 0.000 1.031 63 N CA -0.588 52.469 53.050 0.012 0.000 0.951 63 N CB 1.118 39.618 38.487 0.022 0.000 1.101 63 N HN 0.637 nan 8.380 nan 0.000 0.488 64 K N 1.509 121.916 120.400 0.011 0.000 2.414 64 K HA -0.057 4.262 4.320 -0.002 0.000 0.272 64 K C -0.165 176.446 176.600 0.017 0.000 0.993 64 K CA 0.360 56.654 56.287 0.011 0.000 0.964 64 K CB 0.414 32.919 32.500 0.009 0.000 0.925 64 K HN 0.663 nan 8.250 nan 0.000 0.487 65 D N 0.587 120.998 120.400 0.018 0.000 2.911 65 D HA -0.162 4.477 4.640 -0.002 0.000 0.199 65 D C -0.515 175.804 176.300 0.031 0.000 1.041 65 D CA 1.172 55.186 54.000 0.023 0.000 1.013 65 D CB -0.518 40.295 40.800 0.022 0.000 1.093 65 D HN 0.631 nan 8.370 nan 0.000 0.431 66 E N 0.645 120.864 120.200 0.033 0.000 2.366 66 E HA 0.182 4.531 4.350 -0.002 0.000 0.266 66 E C 0.423 177.047 176.600 0.040 0.000 1.051 66 E CA -0.479 55.946 56.400 0.043 0.000 0.884 66 E CB 0.523 30.248 29.700 0.043 0.000 1.006 66 E HN 0.077 nan 8.360 nan 0.000 0.417 67 N N 0.884 119.615 118.700 0.052 0.000 2.479 67 N HA 0.076 4.815 4.740 -0.002 0.000 0.257 67 N C -0.488 175.045 175.510 0.039 0.000 1.232 67 N CA -0.008 53.072 53.050 0.049 0.000 0.920 67 N CB 0.690 39.217 38.487 0.066 0.000 1.105 67 N HN 0.509 nan 8.380 nan 0.000 0.444 68 A N 1.802 124.645 122.820 0.038 0.000 2.492 68 A HA 0.183 4.502 4.320 -0.002 0.000 0.236 68 A C 0.386 177.978 177.584 0.013 0.000 1.078 68 A CA -0.005 52.053 52.037 0.034 0.000 0.773 68 A CB -0.142 18.907 19.000 0.082 0.000 1.023 68 A HN 0.678 nan 8.150 nan 0.000 0.504 69 I N 1.548 122.077 120.570 -0.069 0.000 2.282 69 I HA 0.100 4.269 4.170 -0.002 0.000 0.290 69 I C -0.838 175.115 176.117 -0.275 0.000 1.090 69 I CA 0.131 61.281 61.300 -0.250 0.000 1.231 69 I CB 0.120 37.882 38.000 -0.395 0.000 1.434 69 I HN 0.635 nan 8.210 nan 0.000 0.487 70 Y N 6.988 127.176 120.300 -0.186 0.000 2.518 70 Y HA 0.307 4.856 4.550 -0.002 0.000 0.344 70 Y C -0.176 175.839 175.900 0.193 0.000 0.982 70 Y CA -0.381 57.715 58.100 -0.007 0.000 1.234 70 Y CB 0.309 38.808 38.460 0.065 0.000 1.114 70 Y HN 0.413 nan 8.280 nan 0.000 0.515 71 F N 5.854 125.655 119.950 -0.248 0.000 2.772 71 F HA 0.237 4.763 4.527 -0.002 0.000 0.302 71 F C 0.306 175.926 175.800 -0.300 0.000 1.136 71 F CA -0.368 57.502 58.000 -0.216 0.000 1.322 71 F CB 0.255 39.114 39.000 -0.236 0.000 0.967 71 F HN 0.453 nan 8.300 nan 0.000 0.513 72 L N -0.325 120.643 121.223 -0.425 0.000 2.965 72 L HA 0.453 4.791 4.340 -0.002 0.000 0.254 72 L C 1.918 178.744 176.870 -0.072 0.000 1.220 72 L CA 0.252 54.889 54.840 -0.338 0.000 1.023 72 L CB -0.403 41.372 42.059 -0.474 0.000 1.355 72 L HN 0.139 nan 8.230 nan 0.000 0.545 73 G N 0.076 108.938 108.800 0.103 0.000 2.625 73 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.214 73 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.214 73 G C 1.162 175.892 174.900 -0.284 0.000 1.132 73 G CA 0.690 45.903 45.100 0.188 0.000 0.782 73 G HN 0.620 nan 8.290 nan 0.000 0.538 74 N N -0.010 118.444 118.700 -0.410 0.000 2.461 74 N HA 0.047 4.786 4.740 -0.002 0.000 0.188 74 N C 1.446 176.817 175.510 -0.232 0.000 1.134 74 N CA 1.070 53.702 53.050 -0.697 0.000 0.878 74 N CB 0.314 38.672 38.487 -0.215 0.000 0.972 74 N HN 0.244 nan 8.380 nan 0.000 0.456 75 S N -0.805 114.867 115.700 -0.047 0.000 2.931 75 S HA 0.327 4.796 4.470 -0.002 0.000 0.251 75 S C -0.261 174.454 174.600 0.192 0.000 1.078 75 S CA -0.386 57.879 58.200 0.108 0.000 0.835 75 S CB 0.253 63.552 63.200 0.166 0.000 0.798 75 S HN 0.164 nan 8.310 nan 0.000 0.495 76 L N 2.788 124.140 121.223 0.214 0.000 2.471 76 L HA 0.580 4.919 4.340 -0.002 0.000 0.263 76 L C -0.099 176.949 176.870 0.297 0.000 0.985 76 L CA -0.182 54.822 54.840 0.275 0.000 0.868 76 L CB 0.596 42.809 42.059 0.257 0.000 1.203 76 L HN 0.372 nan 8.230 nan 0.000 0.429 77 G N 3.881 112.824 108.800 0.238 0.000 2.441 77 G HA2 0.340 4.299 3.960 -0.002 0.000 0.243 77 G HA3 0.340 4.299 3.960 -0.002 0.000 0.243 77 G C 0.010 174.993 174.900 0.139 0.000 1.281 77 G CA -0.515 44.737 45.100 0.252 0.000 0.854 77 G HN 0.465 nan 8.290 nan 0.000 0.560 78 L N 0.455 121.632 121.223 -0.076 0.000 2.492 78 L HA 0.079 4.417 4.340 -0.002 0.000 0.280 78 L C 1.066 177.977 176.870 0.068 0.000 1.240 78 L CA 0.317 54.960 54.840 -0.328 0.000 0.831 78 L CB 0.675 42.110 42.059 -1.041 0.000 1.100 78 L HN 0.647 nan 8.230 nan 0.000 0.505 79 Q N 3.799 123.663 119.800 0.107 0.000 2.295 79 Q HA 0.237 4.576 4.340 -0.002 0.000 0.259 79 Q C -2.236 173.851 176.000 0.145 0.000 0.976 79 Q CA -1.651 54.264 55.803 0.188 0.000 0.923 79 Q CB 0.995 29.852 28.738 0.199 0.000 1.185 79 Q HN 0.324 nan 8.270 nan 0.000 0.410 80 P HA -0.030 nan 4.420 nan 0.000 0.267 80 P C -0.318 176.788 177.300 -0.323 0.000 1.205 80 P CA 0.250 63.098 63.100 -0.420 0.000 0.765 80 P CB 0.633 32.141 31.700 -0.319 0.000 0.828 81 K N 2.451 122.535 120.400 -0.527 0.000 2.218 81 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 81 K C 1.492 177.949 176.600 -0.238 0.000 1.046 81 K CA 1.365 57.335 56.287 -0.528 0.000 0.933 81 K CB -0.222 31.869 32.500 -0.683 0.000 0.728 81 K HN 0.496 nan 8.250 nan 0.000 0.454 82 M N 0.525 119.941 119.600 -0.307 0.000 2.619 82 M HA -0.052 4.427 4.480 -0.002 0.000 0.251 82 M C 1.885 178.001 176.300 -0.306 0.000 1.106 82 M CA 0.626 55.728 55.300 -0.330 0.000 1.086 82 M CB -0.334 31.948 32.600 -0.531 0.000 1.465 82 M HN -0.080 nan 8.290 nan 0.000 0.506 83 V N 0.919 120.728 119.914 -0.175 0.000 2.282 83 V HA -0.335 3.784 4.120 -0.002 0.000 0.249 83 V C 2.510 178.634 176.094 0.049 0.000 1.057 83 V CA 2.060 64.334 62.300 -0.044 0.000 1.032 83 V CB -0.760 31.081 31.823 0.031 0.000 0.645 83 V HN 0.490 nan 8.190 nan 0.000 0.447 84 K N -0.430 120.007 120.400 0.061 0.000 2.032 84 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 84 K C 2.165 178.830 176.600 0.107 0.000 1.048 84 K CA 2.079 58.418 56.287 0.087 0.000 0.927 84 K CB -0.344 32.208 32.500 0.087 0.000 0.712 84 K HN 0.542 nan 8.250 nan 0.000 0.441 85 T N 0.408 115.019 114.554 0.096 0.000 2.720 85 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 85 T C 1.581 176.450 174.700 0.282 0.000 1.037 85 T CA 1.355 63.544 62.100 0.149 0.000 1.144 85 T CB -0.358 68.578 68.868 0.114 0.000 0.864 85 T HN 0.216 nan 8.240 nan 0.000 0.444 86 Y N 1.261 121.579 120.300 0.029 0.000 2.200 86 Y HA 0.097 4.646 4.550 -0.002 0.000 0.290 86 Y C 2.251 178.203 175.900 0.087 0.000 1.137 86 Y CA -0.219 57.908 58.100 0.045 0.000 1.163 86 Y CB -1.047 37.425 38.460 0.020 0.000 0.988 86 Y HN 0.163 nan 8.280 nan 0.000 0.518 87 L N -0.239 121.134 121.223 0.249 0.000 2.012 87 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 87 L C 2.296 179.267 176.870 0.167 0.000 1.073 87 L CA 1.665 56.614 54.840 0.182 0.000 0.748 87 L CB -0.559 41.586 42.059 0.143 0.000 0.891 87 L HN 0.209 nan 8.230 nan 0.000 0.431 88 E N -0.159 120.131 120.200 0.151 0.000 2.118 88 E HA -0.254 4.094 4.350 -0.002 0.000 0.195 88 E C 2.092 178.773 176.600 0.135 0.000 0.992 88 E CA 1.220 57.696 56.400 0.127 0.000 0.804 88 E CB -0.046 29.716 29.700 0.103 0.000 0.741 88 E HN 0.514 nan 8.360 nan 0.000 0.458 89 E N 0.406 120.689 120.200 0.137 0.000 2.085 89 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 89 E C 2.015 178.716 176.600 0.169 0.000 0.994 89 E CA 1.021 57.492 56.400 0.118 0.000 0.801 89 E CB 0.104 29.842 29.700 0.063 0.000 0.743 89 E HN 0.178 nan 8.360 nan 0.000 0.453 90 E N 0.365 120.694 120.200 0.214 0.000 2.112 90 E HA -0.080 4.269 4.350 -0.002 0.000 0.190 90 E C 2.283 179.112 176.600 0.382 0.000 0.979 90 E CA 0.486 57.080 56.400 0.323 0.000 0.814 90 E CB -0.107 29.765 29.700 0.286 0.000 0.762 90 E HN 0.312 nan 8.360 nan 0.000 0.460 91 L N 1.261 122.663 121.223 0.299 0.000 2.046 91 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 91 L C 1.964 178.972 176.870 0.231 0.000 1.077 91 L CA 1.128 56.148 54.840 0.301 0.000 0.747 91 L CB -0.388 41.775 42.059 0.174 0.000 0.896 91 L HN -0.015 nan 8.230 nan 0.000 0.432 92 D N 0.089 120.597 120.400 0.180 0.000 2.117 92 D HA -0.192 4.447 4.640 -0.002 0.000 0.197 92 D C 2.102 178.506 176.300 0.173 0.000 0.987 92 D CA 1.120 55.200 54.000 0.133 0.000 0.829 92 D CB -0.028 40.830 40.800 0.097 0.000 0.961 92 D HN 0.221 nan 8.370 nan 0.000 0.460 93 K N -0.324 120.216 120.400 0.233 0.000 2.026 93 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 93 K C 2.092 178.920 176.600 0.379 0.000 1.048 93 K CA 0.967 57.395 56.287 0.236 0.000 0.929 93 K CB -0.174 32.443 32.500 0.194 0.000 0.713 93 K HN 0.107 nan 8.250 nan 0.000 0.439 94 W N 1.486 122.988 121.300 0.337 0.000 2.338 94 W HA -0.149 4.510 4.660 -0.002 0.000 0.304 94 W C 1.883 178.516 176.519 0.191 0.000 1.212 94 W CA 1.879 59.442 57.345 0.364 0.000 1.264 94 W CB -0.893 28.706 29.460 0.232 0.000 1.142 94 W HN 0.215 nan 8.180 nan 0.000 0.512 95 A N 0.225 123.150 122.820 0.176 0.000 1.902 95 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 95 A C 2.163 179.792 177.584 0.076 0.000 1.181 95 A CA 2.118 54.158 52.037 0.004 0.000 0.623 95 A CB -0.781 18.199 19.000 -0.034 0.000 0.818 95 A HN 0.373 nan 8.150 nan 0.000 0.443 96 K N -0.382 120.088 120.400 0.118 0.000 2.098 96 K HA 0.093 4.412 4.320 -0.002 0.000 0.203 96 K C 1.469 178.138 176.600 0.114 0.000 1.051 96 K CA 1.452 57.794 56.287 0.090 0.000 0.957 96 K CB -0.105 32.437 32.500 0.069 0.000 0.738 96 K HN 0.652 nan 8.250 nan 0.000 0.447 97 I N -4.450 116.219 120.570 0.166 0.000 4.442 97 I HA 0.402 4.571 4.170 -0.002 0.000 0.331 97 I C 0.737 177.037 176.117 0.305 0.000 1.364 97 I CA 0.010 61.436 61.300 0.209 0.000 1.207 97 I CB 0.688 38.765 38.000 0.128 0.000 1.298 97 I HN 0.075 nan 8.210 nan 0.000 0.463 98 A N 2.752 125.775 122.820 0.338 0.000 5.264 98 A HA -0.472 3.847 4.320 -0.002 0.000 0.342 98 A C 2.234 179.996 177.584 0.297 0.000 1.706 98 A CA 2.963 55.266 52.037 0.443 0.000 0.706 98 A CB -2.149 17.062 19.000 0.352 0.000 1.455 98 A HN 1.175 nan 8.150 nan 0.000 0.402 99 A N -2.715 120.198 122.820 0.156 0.000 1.958 99 A HA -0.064 4.255 4.320 -0.002 0.000 0.221 99 A C 1.851 179.368 177.584 -0.112 0.000 1.178 99 A CA 2.605 54.669 52.037 0.044 0.000 0.642 99 A CB -0.917 18.033 19.000 -0.083 0.000 0.816 99 A HN 1.174 nan 8.150 nan 0.000 0.453 100 Y N 0.146 120.437 120.300 -0.016 0.000 2.483 100 Y HA -0.047 4.502 4.550 -0.002 0.000 0.291 100 Y C 2.563 178.274 175.900 -0.316 0.000 1.143 100 Y CA 0.520 58.555 58.100 -0.109 0.000 1.289 100 Y CB -0.892 37.523 38.460 -0.075 0.000 0.983 100 Y HN 0.333 nan 8.280 nan 0.000 0.556 101 G N -0.987 107.506 108.800 -0.511 0.000 2.470 101 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 101 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 101 G C 1.388 175.413 174.900 -1.459 0.000 1.121 101 G CA 0.709 45.014 45.100 -1.324 0.000 0.766 101 G HN 0.420 nan 8.290 nan 0.000 0.553 102 H N 0.503 119.173 119.070 -0.667 0.000 2.422 102 H HA -0.021 4.534 4.556 -0.002 0.000 0.298 102 H C 1.970 177.160 175.328 -0.229 0.000 1.098 102 H CA 1.582 57.501 56.048 -0.216 0.000 1.315 102 H CB 0.336 30.080 29.762 -0.028 0.000 1.382 102 H HN 0.549 nan 8.280 nan 0.000 0.523 103 E N 0.009 120.128 120.200 -0.137 0.000 2.465 103 E HA 0.108 4.457 4.350 -0.002 0.000 0.209 103 E C 0.373 176.901 176.600 -0.119 0.000 0.951 103 E CA 0.002 56.339 56.400 -0.106 0.000 0.997 103 E CB 1.267 30.921 29.700 -0.076 0.000 1.025 103 E HN 0.115 nan 8.360 nan 0.000 0.500 104 V N -2.259 117.547 119.914 -0.181 0.000 3.046 104 V HA 0.953 5.072 4.120 -0.002 0.000 0.316 104 V C 0.264 176.248 176.094 -0.182 0.000 1.104 104 V CA -0.102 62.110 62.300 -0.147 0.000 1.006 104 V CB 1.252 33.011 31.823 -0.108 0.000 1.058 104 V HN 0.229 nan 8.190 nan 0.000 0.440 105 G N 1.479 110.211 108.800 -0.114 0.000 2.498 105 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.651 105 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.651 105 G C 0.072 174.938 174.900 -0.057 0.000 1.284 105 G CA 0.232 45.278 45.100 -0.090 0.000 0.950 105 G HN 1.332 nan 8.290 nan 0.000 0.511 106 K N -0.168 120.212 120.400 -0.033 0.000 2.103 106 K HA -0.003 4.316 4.320 -0.002 0.000 0.207 106 K C 1.190 177.787 176.600 -0.005 0.000 1.048 106 K CA 1.692 57.970 56.287 -0.014 0.000 0.930 106 K CB -0.090 32.402 32.500 -0.014 0.000 0.716 106 K HN 0.445 nan 8.250 nan 0.000 0.444 107 R N 1.045 121.549 120.500 0.006 0.000 2.494 107 R HA 0.278 4.616 4.340 -0.002 0.000 0.284 107 R C -2.659 173.652 176.300 0.018 0.000 1.525 107 R CA -2.057 54.069 56.100 0.045 0.000 1.460 107 R CB 1.611 31.981 30.300 0.117 0.000 1.134 107 R HN 0.067 nan 8.270 nan 0.000 0.592 108 P HA -0.091 nan 4.420 nan 0.000 0.263 108 P C 0.265 177.596 177.300 0.052 0.000 1.195 108 P CA -0.146 62.882 63.100 -0.119 0.000 0.762 108 P CB 0.474 32.137 31.700 -0.062 0.000 0.799 109 W N 3.108 124.430 121.300 0.036 0.000 2.342 109 W HA -0.127 4.531 4.660 -0.002 0.000 0.297 109 W C 1.845 178.460 176.519 0.159 0.000 1.213 109 W CA 0.579 57.956 57.345 0.054 0.000 1.251 109 W CB -1.626 27.805 29.460 -0.048 0.000 1.136 109 W HN 0.364 nan 8.180 nan 0.000 0.526 110 I N 0.449 121.273 120.570 0.423 0.000 2.248 110 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 110 I C 1.852 178.188 176.117 0.364 0.000 1.107 110 I CA 2.143 63.697 61.300 0.424 0.000 1.373 110 I CB -0.663 37.496 38.000 0.265 0.000 1.055 110 I HN -0.054 nan 8.210 nan 0.000 0.418 111 T N -2.809 111.878 114.554 0.222 0.000 3.266 111 T HA 0.321 4.670 4.350 -0.002 0.000 0.278 111 T C 1.488 176.265 174.700 0.129 0.000 1.010 111 T CA 0.099 62.294 62.100 0.159 0.000 0.909 111 T CB 0.254 69.177 68.868 0.091 0.000 1.122 111 T HN 0.318 nan 8.240 nan 0.000 0.536 112 G N 3.139 112.037 108.800 0.163 0.000 2.476 112 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.218 112 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.218 112 G C 1.381 176.328 174.900 0.080 0.000 1.164 112 G CA 1.348 46.529 45.100 0.135 0.000 0.768 112 G HN 0.687 nan 8.290 nan 0.000 0.560 113 D N 1.034 121.483 120.400 0.082 0.000 2.097 113 D HA -0.116 4.523 4.640 -0.002 0.000 0.195 113 D C 2.005 178.335 176.300 0.050 0.000 0.989 113 D CA 1.404 55.441 54.000 0.062 0.000 0.827 113 D CB -0.879 39.961 40.800 0.066 0.000 0.966 113 D HN 0.490 nan 8.370 nan 0.000 0.456 114 E N 0.516 120.752 120.200 0.061 0.000 2.268 114 E HA -0.101 4.247 4.350 -0.002 0.000 0.195 114 E C 2.156 178.767 176.600 0.017 0.000 0.995 114 E CA 1.155 57.582 56.400 0.045 0.000 0.836 114 E CB -0.149 29.583 29.700 0.054 0.000 0.763 114 E HN 0.472 nan 8.360 nan 0.000 0.491 115 S N 1.268 116.970 115.700 0.004 0.000 2.447 115 S HA -0.097 4.372 4.470 -0.002 0.000 0.233 115 S C 1.975 176.514 174.600 -0.102 0.000 1.006 115 S CA 0.906 59.085 58.200 -0.036 0.000 0.957 115 S CB -0.469 62.713 63.200 -0.031 0.000 0.773 115 S HN 0.487 nan 8.310 nan 0.000 0.507 116 I N -2.990 117.518 120.570 -0.104 0.000 4.240 116 I HA 0.460 4.629 4.170 -0.002 0.000 0.331 116 I C 1.653 177.750 176.117 -0.033 0.000 1.381 116 I CA -0.258 60.950 61.300 -0.153 0.000 1.136 116 I CB 0.361 38.210 38.000 -0.250 0.000 1.137 116 I HN 0.088 nan 8.210 nan 0.000 0.411 117 V N 2.523 122.440 119.914 0.005 0.000 2.594 117 V HA -0.124 3.995 4.120 -0.002 0.000 0.253 117 V C 2.446 178.561 176.094 0.035 0.000 1.069 117 V CA 2.470 64.797 62.300 0.044 0.000 1.082 117 V CB -0.703 31.156 31.823 0.060 0.000 0.680 117 V HN 0.627 nan 8.190 nan 0.000 0.469 118 G N -0.203 108.607 108.800 0.016 0.000 2.450 118 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.220 118 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.220 118 G C 1.436 176.344 174.900 0.013 0.000 1.130 118 G CA 1.114 46.221 45.100 0.013 0.000 0.760 118 G HN 0.556 nan 8.290 nan 0.000 0.557 119 L N 0.017 121.254 121.223 0.023 0.000 2.456 119 L HA 0.083 4.422 4.340 -0.002 0.000 0.224 119 L C 2.524 179.394 176.870 -0.000 0.000 1.148 119 L CA 0.186 55.048 54.840 0.037 0.000 0.825 119 L CB -0.181 41.929 42.059 0.086 0.000 0.937 119 L HN 0.170 nan 8.230 nan 0.000 0.450 120 M N -0.956 118.640 119.600 -0.007 0.000 2.510 120 M HA -0.014 4.465 4.480 -0.002 0.000 0.256 120 M C 1.936 178.174 176.300 -0.104 0.000 1.132 120 M CA 0.897 56.165 55.300 -0.054 0.000 1.105 120 M CB -0.307 32.318 32.600 0.041 0.000 1.375 120 M HN 0.134 nan 8.290 nan 0.000 0.477 121 K N 0.630 120.990 120.400 -0.066 0.000 2.020 121 K HA -0.191 4.128 4.320 -0.002 0.000 0.212 121 K C 1.273 177.782 176.600 -0.153 0.000 1.050 121 K CA 1.533 57.768 56.287 -0.086 0.000 0.929 121 K CB -0.119 32.349 32.500 -0.053 0.000 0.714 121 K HN 0.264 nan 8.250 nan 0.000 0.443 122 D N 0.477 120.792 120.400 -0.141 0.000 2.269 122 D HA -0.034 4.605 4.640 -0.002 0.000 0.208 122 D C 1.825 177.959 176.300 -0.277 0.000 0.963 122 D CA 0.730 54.623 54.000 -0.178 0.000 0.864 122 D CB -0.005 40.732 40.800 -0.105 0.000 0.936 122 D HN 0.223 nan 8.370 nan 0.000 0.505 123 I N 0.446 120.841 120.570 -0.291 0.000 2.286 123 I HA -0.159 4.010 4.170 -0.002 0.000 0.245 123 I C 2.175 177.984 176.117 -0.512 0.000 1.104 123 I CA 0.805 61.869 61.300 -0.393 0.000 1.397 123 I CB 0.074 37.811 38.000 -0.439 0.000 1.072 123 I HN -0.057 nan 8.210 nan 0.000 0.417 124 V N -2.205 117.398 119.914 -0.518 0.000 3.643 124 V HA 0.487 4.606 4.120 -0.002 0.000 0.280 124 V C 1.190 176.932 176.094 -0.586 0.000 1.351 124 V CA 0.230 62.160 62.300 -0.616 0.000 1.073 124 V CB -0.350 31.041 31.823 -0.720 0.000 0.863 124 V HN 0.487 nan 8.190 nan 0.000 0.436 125 G N 0.320 108.827 108.800 -0.487 0.000 2.326 125 G HA2 0.215 4.174 3.960 -0.002 0.000 0.286 125 G HA3 0.215 4.174 3.960 -0.002 0.000 0.286 125 G C 0.011 174.756 174.900 -0.258 0.000 1.096 125 G CA 0.472 45.323 45.100 -0.415 0.000 1.003 125 G HN 1.792 nan 8.290 nan 0.000 0.503 126 A N -0.522 122.195 122.820 -0.172 0.000 2.566 126 A HA 0.852 5.170 4.320 -0.002 0.000 0.292 126 A C -0.075 177.488 177.584 -0.035 0.000 1.112 126 A CA -0.469 51.551 52.037 -0.028 0.000 0.707 126 A CB 0.987 20.068 19.000 0.135 0.000 1.302 126 A HN 0.490 nan 8.150 nan 0.000 0.409 127 N N 0.051 118.726 118.700 -0.042 0.000 2.445 127 N HA 0.298 5.036 4.740 -0.002 0.000 0.264 127 N C 0.662 176.180 175.510 0.015 0.000 1.227 127 N CA -0.373 52.642 53.050 -0.058 0.000 0.963 127 N CB 0.720 39.132 38.487 -0.126 0.000 1.188 127 N HN 0.766 nan 8.380 nan 0.000 0.491 128 E N 0.407 120.611 120.200 0.006 0.000 2.153 128 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 128 E C 0.627 177.253 176.600 0.044 0.000 0.988 128 E CA 1.097 57.515 56.400 0.030 0.000 0.811 128 E CB 0.089 29.800 29.700 0.019 0.000 0.746 128 E HN 0.398 nan 8.360 nan 0.000 0.466 129 K N 0.302 120.718 120.400 0.028 0.000 2.487 129 K HA -0.031 4.288 4.320 -0.002 0.000 0.192 129 K C 1.191 177.809 176.600 0.030 0.000 1.027 129 K CA 0.437 56.740 56.287 0.027 0.000 1.054 129 K CB 0.254 32.761 32.500 0.011 0.000 0.824 129 K HN 0.111 nan 8.250 nan 0.000 0.510 130 E N 0.184 120.419 120.200 0.058 0.000 2.476 130 E HA 0.127 4.475 4.350 -0.002 0.000 0.199 130 E C -0.157 176.542 176.600 0.166 0.000 1.021 130 E CA 0.109 56.548 56.400 0.065 0.000 0.907 130 E CB 0.541 30.338 29.700 0.162 0.000 0.974 130 E HN 0.171 nan 8.360 nan 0.000 0.489 131 I N 0.981 121.662 120.570 0.184 0.000 2.433 131 I HA 0.431 4.600 4.170 -0.002 0.000 0.292 131 I C -0.538 175.661 176.117 0.138 0.000 1.001 131 I CA -0.876 60.572 61.300 0.246 0.000 1.119 131 I CB 1.940 40.109 38.000 0.283 0.000 1.289 131 I HN -0.151 nan 8.210 nan 0.000 0.438 132 A N 7.242 130.115 122.820 0.088 0.000 2.355 132 A HA 0.848 5.166 4.320 -0.002 0.000 0.317 132 A C -0.959 176.617 177.584 -0.014 0.000 1.094 132 A CA -0.531 51.528 52.037 0.038 0.000 0.764 132 A CB 1.116 20.129 19.000 0.022 0.000 1.230 132 A HN 0.692 nan 8.150 nan 0.000 0.448 133 L N 3.561 124.794 121.223 0.017 0.000 2.276 133 L HA 0.730 5.068 4.340 -0.002 0.000 0.286 133 L C -0.179 176.684 176.870 -0.012 0.000 1.024 133 L CA -0.062 54.776 54.840 -0.004 0.000 0.826 133 L CB 0.538 42.629 42.059 0.053 0.000 1.211 133 L HN 0.946 nan 8.230 nan 0.000 0.422 134 M N 1.527 121.097 119.600 -0.049 0.000 2.605 134 M HA 0.499 4.978 4.480 -0.002 0.000 0.281 134 M C -0.828 175.452 176.300 -0.035 0.000 1.166 134 M CA -0.711 54.572 55.300 -0.028 0.000 0.875 134 M CB 2.079 34.676 32.600 -0.005 0.000 1.732 134 M HN 0.431 nan 8.290 nan 0.000 0.504 135 N N -0.053 118.638 118.700 -0.015 0.000 1.217 135 N HA -0.194 4.545 4.740 -0.002 0.000 0.134 135 N C -0.599 174.917 175.510 0.010 0.000 0.831 135 N CA 1.784 54.836 53.050 0.002 0.000 0.924 135 N CB -1.321 37.175 38.487 0.014 0.000 1.146 135 N HN 1.188 nan 8.380 nan 0.000 0.558 136 A N -0.660 122.174 122.820 0.024 0.000 2.479 136 A HA 0.673 4.992 4.320 -0.002 0.000 0.296 136 A C 0.980 178.580 177.584 0.027 0.000 1.121 136 A CA -0.109 51.956 52.037 0.047 0.000 0.743 136 A CB 1.185 20.232 19.000 0.078 0.000 1.323 136 A HN 0.602 nan 8.150 nan 0.000 0.415 137 L N 1.155 122.399 121.223 0.035 0.000 1.971 137 L HA -0.118 4.221 4.340 -0.002 0.000 0.215 137 L C 2.104 178.988 176.870 0.024 0.000 1.072 137 L CA 3.378 58.214 54.840 -0.006 0.000 0.758 137 L CB -1.110 40.946 42.059 -0.004 0.000 0.889 137 L HN 0.760 nan 8.230 nan 0.000 0.433 138 T N -0.860 113.735 114.554 0.068 0.000 2.867 138 T HA -0.107 4.241 4.350 -0.002 0.000 0.268 138 T C 2.017 176.793 174.700 0.126 0.000 1.057 138 T CA 1.313 63.461 62.100 0.080 0.000 1.136 138 T CB -0.413 68.535 68.868 0.133 0.000 0.874 138 T HN 0.227 nan 8.240 nan 0.000 0.466 139 V N 2.687 122.686 119.914 0.142 0.000 2.255 139 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 139 V C 2.461 178.635 176.094 0.132 0.000 1.051 139 V CA 1.688 64.083 62.300 0.159 0.000 1.018 139 V CB -0.653 31.232 31.823 0.102 0.000 0.641 139 V HN 0.437 nan 8.190 nan 0.000 0.445 140 N N 0.044 118.781 118.700 0.061 0.000 2.104 140 N HA -0.150 4.589 4.740 -0.002 0.000 0.190 140 N C 1.654 177.190 175.510 0.043 0.000 1.024 140 N CA 1.329 54.397 53.050 0.030 0.000 0.853 140 N CB -0.674 37.776 38.487 -0.062 0.000 1.008 140 N HN 0.387 nan 8.380 nan 0.000 0.424 141 L N 1.398 122.638 121.223 0.030 0.000 2.013 141 L HA -0.206 4.132 4.340 -0.002 0.000 0.212 141 L C 2.116 178.984 176.870 -0.003 0.000 1.073 141 L CA 1.906 56.752 54.840 0.010 0.000 0.753 141 L CB -0.969 41.060 42.059 -0.050 0.000 0.890 141 L HN 0.296 nan 8.230 nan 0.000 0.432 142 H N -0.461 118.653 119.070 0.072 0.000 2.321 142 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 142 H C 2.369 177.750 175.328 0.087 0.000 1.087 142 H CA 2.064 58.158 56.048 0.077 0.000 1.319 142 H CB -0.279 29.527 29.762 0.073 0.000 1.379 142 H HN 0.368 nan 8.280 nan 0.000 0.501 143 L N 0.227 121.584 121.223 0.224 0.000 2.042 143 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 143 L C 2.672 179.706 176.870 0.274 0.000 1.076 143 L CA 0.931 55.912 54.840 0.234 0.000 0.749 143 L CB -0.486 41.723 42.059 0.250 0.000 0.893 143 L HN 0.168 nan 8.230 nan 0.000 0.432 144 L N -1.391 119.897 121.223 0.110 0.000 2.044 144 L HA -0.177 4.162 4.340 -0.002 0.000 0.205 144 L C 2.712 179.539 176.870 -0.071 0.000 1.075 144 L CA 0.826 55.628 54.840 -0.064 0.000 0.747 144 L CB -0.407 41.488 42.059 -0.274 0.000 0.903 144 L HN 0.270 nan 8.230 nan 0.000 0.435 145 M N -0.343 119.229 119.600 -0.048 0.000 2.213 145 M HA -0.170 4.309 4.480 -0.002 0.000 0.263 145 M C 2.313 178.726 176.300 0.187 0.000 1.062 145 M CA 1.614 56.942 55.300 0.045 0.000 1.105 145 M CB -0.875 31.770 32.600 0.076 0.000 1.385 145 M HN 0.275 nan 8.290 nan 0.000 0.417 146 L N -0.868 120.467 121.223 0.186 0.000 2.201 146 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 146 L C 2.241 179.174 176.870 0.105 0.000 1.105 146 L CA 0.753 55.700 54.840 0.179 0.000 0.775 146 L CB -0.376 41.764 42.059 0.135 0.000 0.913 146 L HN 0.260 nan 8.230 nan 0.000 0.440 147 S N -1.331 114.411 115.700 0.071 0.000 2.468 147 S HA 0.084 4.553 4.470 -0.002 0.000 0.226 147 S C 1.556 175.989 174.600 -0.278 0.000 1.051 147 S CA 0.299 58.450 58.200 -0.082 0.000 0.943 147 S CB -0.031 63.178 63.200 0.014 0.000 0.810 147 S HN 0.207 nan 8.310 nan 0.000 0.509 148 F N 0.599 120.404 119.950 -0.242 0.000 2.416 148 F HA 0.330 4.856 4.527 -0.002 0.000 0.296 148 F C 0.551 176.307 175.800 -0.075 0.000 1.099 148 F CA 0.068 57.824 58.000 -0.407 0.000 1.427 148 F CB 0.105 38.660 39.000 -0.742 0.000 1.079 148 F HN 0.124 nan 8.300 nan 0.000 0.536 149 F N 2.393 122.372 119.950 0.047 0.000 2.335 149 F HA 0.362 4.888 4.527 -0.002 0.000 0.365 149 F C -0.289 175.504 175.800 -0.011 0.000 1.122 149 F CA -0.987 57.048 58.000 0.058 0.000 1.151 149 F CB -0.133 38.903 39.000 0.059 0.000 1.282 149 F HN -0.236 nan 8.300 nan 0.000 0.513 150 K N 7.771 127.939 120.400 -0.386 0.000 2.753 150 K HA 0.295 4.614 4.320 -0.002 0.000 0.185 150 K C -2.611 173.698 176.600 -0.484 0.000 1.071 150 K CA -1.670 54.384 56.287 -0.389 0.000 0.999 150 K CB 0.763 33.193 32.500 -0.116 0.000 1.244 150 K HN 0.339 nan 8.250 nan 0.000 0.594 151 P HA 0.025 nan 4.420 nan 0.000 0.271 151 P C -0.279 176.897 177.300 -0.206 0.000 1.218 151 P CA -0.065 62.719 63.100 -0.526 0.000 0.780 151 P CB 1.133 32.446 31.700 -0.645 0.000 0.901 152 T N -1.754 112.773 114.554 -0.044 0.000 2.907 152 T HA 0.446 4.795 4.350 -0.002 0.000 0.290 152 T C -2.137 172.602 174.700 0.065 0.000 1.066 152 T CA -2.127 59.973 62.100 -0.000 0.000 1.012 152 T CB 1.067 69.940 68.868 0.007 0.000 1.184 152 T HN 0.002 nan 8.240 nan 0.000 0.522 153 P HA -0.074 nan 4.420 nan 0.000 0.216 153 P C 1.180 178.556 177.300 0.127 0.000 1.150 153 P CA 1.261 64.358 63.100 -0.004 0.000 0.843 153 P CB 0.104 31.793 31.700 -0.019 0.000 0.787 154 K N -1.595 118.895 120.400 0.149 0.000 2.186 154 K HA 0.041 4.360 4.320 -0.002 0.000 0.202 154 K C 1.186 177.909 176.600 0.205 0.000 1.052 154 K CA 0.449 56.839 56.287 0.171 0.000 0.965 154 K CB 0.309 32.855 32.500 0.077 0.000 0.746 154 K HN 0.011 nan 8.250 nan 0.000 0.457 155 R N 0.431 121.045 120.500 0.190 0.000 2.545 155 R HA 0.094 4.433 4.340 -0.002 0.000 0.289 155 R C -0.900 175.458 176.300 0.098 0.000 1.327 155 R CA -0.200 55.929 56.100 0.048 0.000 1.040 155 R CB 0.685 30.988 30.300 0.006 0.000 1.176 155 R HN 0.126 nan 8.270 nan 0.000 0.518 156 Y N 0.517 120.849 120.300 0.053 0.000 2.648 156 Y HA 0.422 4.971 4.550 -0.001 0.000 0.270 156 Y C -0.446 175.611 175.900 0.262 0.000 1.043 156 Y CA -0.815 57.341 58.100 0.092 0.000 1.238 156 Y CB 0.219 38.706 38.460 0.045 0.000 1.385 156 Y HN 0.046 nan 8.280 nan 0.000 0.569 157 K N 2.094 122.348 120.400 -0.244 0.000 2.154 157 K HA 0.526 4.845 4.320 -0.002 0.000 0.264 157 K C -0.788 175.826 176.600 0.022 0.000 1.008 157 K CA -0.370 55.852 56.287 -0.110 0.000 0.937 157 K CB 1.567 33.906 32.500 -0.268 0.000 1.002 157 K HN 0.147 nan 8.250 nan 0.000 0.469 158 I N 3.055 123.588 120.570 -0.062 0.000 2.378 158 I HA 0.202 4.371 4.170 -0.002 0.000 0.291 158 I C -0.871 175.189 176.117 -0.095 0.000 0.992 158 I CA -1.024 60.198 61.300 -0.130 0.000 1.154 158 I CB 1.347 39.160 38.000 -0.312 0.000 1.315 158 I HN 0.315 nan 8.210 nan 0.000 0.448 159 L N 8.553 129.739 121.223 -0.062 0.000 2.295 159 L HA 0.726 5.064 4.340 -0.002 0.000 0.285 159 L C -0.725 176.128 176.870 -0.028 0.000 1.035 159 L CA -0.144 54.678 54.840 -0.029 0.000 0.806 159 L CB 1.129 43.192 42.059 0.007 0.000 1.214 159 L HN 0.572 nan 8.230 nan 0.000 0.426 160 L N 1.718 122.876 121.223 -0.109 0.000 2.502 160 L HA 0.719 5.058 4.340 -0.002 0.000 0.253 160 L C -0.889 175.642 176.870 -0.566 0.000 1.070 160 L CA -0.963 53.648 54.840 -0.381 0.000 0.871 160 L CB 1.578 43.452 42.059 -0.310 0.000 1.487 160 L HN 0.633 nan 8.230 nan 0.000 0.408 161 E N 1.493 121.070 120.200 -1.038 0.000 2.366 161 E HA 0.476 4.825 4.350 -0.002 0.000 0.266 161 E C -0.297 176.125 176.600 -0.297 0.000 1.051 161 E CA -0.268 55.709 56.400 -0.704 0.000 0.884 161 E CB 1.678 30.826 29.700 -0.921 0.000 1.006 161 E HN 0.849 nan 8.360 nan 0.000 0.417 162 A N 2.967 125.708 122.820 -0.132 0.000 2.425 162 A HA 0.112 4.431 4.320 -0.002 0.000 0.242 162 A C 0.255 177.859 177.584 0.032 0.000 1.077 162 A CA 0.191 52.215 52.037 -0.021 0.000 0.781 162 A CB -0.124 18.883 19.000 0.012 0.000 1.020 162 A HN 0.799 nan 8.150 nan 0.000 0.494 163 K N -1.089 119.345 120.400 0.057 0.000 3.077 163 K HA -0.190 4.129 4.320 -0.002 0.000 0.264 163 K C 0.455 177.254 176.600 0.332 0.000 1.008 163 K CA 0.337 56.686 56.287 0.103 0.000 0.740 163 K CB -2.186 30.356 32.500 0.070 0.000 1.273 163 K HN 1.162 nan 8.250 nan 0.000 0.477 164 A N 0.520 123.459 122.820 0.198 0.000 2.386 164 A HA 0.302 4.621 4.320 -0.002 0.000 0.246 164 A C 0.212 177.944 177.584 0.247 0.000 1.089 164 A CA -0.268 51.915 52.037 0.244 0.000 0.790 164 A CB 0.149 19.186 19.000 0.061 0.000 1.042 164 A HN 0.328 nan 8.150 nan 0.000 0.497 165 F N 2.472 122.430 119.950 0.012 0.000 2.623 165 F HA 0.154 4.680 4.527 -0.002 0.000 0.383 165 F C -1.015 174.594 175.800 -0.318 0.000 1.077 165 F CA -1.013 56.708 58.000 -0.465 0.000 1.268 165 F CB 0.635 39.360 39.000 -0.459 0.000 1.053 165 F HN 0.412 nan 8.300 nan 0.000 0.571 166 P HA -0.228 nan 4.420 nan 0.000 0.216 166 P C 1.729 178.608 177.300 -0.700 0.000 1.150 166 P CA 1.800 64.384 63.100 -0.859 0.000 0.843 166 P CB 0.045 31.200 31.700 -0.909 0.000 0.787 167 S N -0.411 115.169 115.700 -0.200 0.000 2.368 167 S HA -0.168 4.300 4.470 -0.002 0.000 0.225 167 S C 1.495 176.147 174.600 0.087 0.000 1.030 167 S CA 1.885 60.145 58.200 0.099 0.000 0.999 167 S CB -0.983 62.417 63.200 0.333 0.000 0.844 167 S HN 0.094 nan 8.310 nan 0.000 0.459 168 D N -0.547 119.915 120.400 0.104 0.000 2.117 168 D HA -0.066 4.573 4.640 -0.002 0.000 0.198 168 D C 1.748 178.048 176.300 -0.001 0.000 0.982 168 D CA 1.392 55.416 54.000 0.040 0.000 0.828 168 D CB -0.385 40.451 40.800 0.061 0.000 0.967 168 D HN 0.596 nan 8.370 nan 0.000 0.464 169 H N -0.819 118.173 119.070 -0.130 0.000 2.290 169 H HA -0.199 4.356 4.556 -0.002 0.000 0.298 169 H C 1.487 176.818 175.328 0.005 0.000 1.087 169 H CA 1.739 57.710 56.048 -0.130 0.000 1.291 169 H CB -0.103 29.509 29.762 -0.250 0.000 1.369 169 H HN 0.132 nan 8.280 nan 0.000 0.492 170 Y N -0.021 120.372 120.300 0.155 0.000 2.224 170 Y HA -0.092 4.458 4.550 -0.001 0.000 0.289 170 Y C 2.762 178.715 175.900 0.088 0.000 1.146 170 Y CA 0.813 58.983 58.100 0.117 0.000 1.182 170 Y CB -1.252 37.281 38.460 0.121 0.000 0.983 170 Y HN 0.404 nan 8.280 nan 0.000 0.524 171 A N 0.278 123.223 122.820 0.207 0.000 1.877 171 A HA -0.153 4.165 4.320 -0.002 0.000 0.216 171 A C 2.350 179.951 177.584 0.027 0.000 1.186 171 A CA 1.778 53.851 52.037 0.060 0.000 0.620 171 A CB -1.109 17.705 19.000 -0.309 0.000 0.822 171 A HN 0.411 nan 8.150 nan 0.000 0.443 172 I N -0.448 120.086 120.570 -0.061 0.000 2.226 172 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 172 I C 2.559 178.627 176.117 -0.082 0.000 1.100 172 I CA 1.551 62.777 61.300 -0.124 0.000 1.374 172 I CB -0.405 37.479 38.000 -0.193 0.000 1.057 172 I HN 0.427 nan 8.210 nan 0.000 0.413 173 E N 0.582 120.747 120.200 -0.058 0.000 2.058 173 E HA -0.231 4.117 4.350 -0.002 0.000 0.194 173 E C 2.325 178.966 176.600 0.068 0.000 0.997 173 E CA 1.986 58.381 56.400 -0.007 0.000 0.801 173 E CB -0.127 29.596 29.700 0.037 0.000 0.746 173 E HN 0.567 nan 8.360 nan 0.000 0.450 174 S N 0.773 116.547 115.700 0.123 0.000 2.402 174 S HA -0.148 4.321 4.470 -0.002 0.000 0.229 174 S C 1.935 176.631 174.600 0.160 0.000 1.021 174 S CA 0.596 58.877 58.200 0.136 0.000 0.974 174 S CB -0.111 63.180 63.200 0.152 0.000 0.800 174 S HN 0.132 nan 8.310 nan 0.000 0.484 175 Q N 1.298 121.215 119.800 0.196 0.000 2.084 175 Q HA 0.053 4.391 4.340 -0.002 0.000 0.202 175 Q C 2.353 178.560 176.000 0.347 0.000 0.978 175 Q CA 1.259 57.211 55.803 0.250 0.000 0.844 175 Q CB -0.586 28.235 28.738 0.139 0.000 0.898 175 Q HN 0.590 nan 8.270 nan 0.000 0.426 176 L N 0.424 121.767 121.223 0.200 0.000 2.056 176 L HA -0.217 4.122 4.340 -0.002 0.000 0.207 176 L C 2.526 179.549 176.870 0.255 0.000 1.078 176 L CA 1.179 56.181 54.840 0.270 0.000 0.749 176 L CB -0.397 41.736 42.059 0.123 0.000 0.901 176 L HN 0.238 nan 8.230 nan 0.000 0.433 177 Q N -0.451 119.444 119.800 0.159 0.000 2.170 177 Q HA -0.234 4.105 4.340 -0.002 0.000 0.203 177 Q C 2.222 178.277 176.000 0.091 0.000 0.976 177 Q CA 1.152 57.020 55.803 0.108 0.000 0.858 177 Q CB -0.216 28.564 28.738 0.070 0.000 0.907 177 Q HN 0.308 nan 8.270 nan 0.000 0.433 178 L N 0.265 121.544 121.223 0.093 0.000 2.079 178 L HA -0.192 4.146 4.340 -0.002 0.000 0.210 178 L C 1.603 178.398 176.870 -0.125 0.000 1.081 178 L CA 1.794 56.616 54.840 -0.029 0.000 0.752 178 L CB -0.246 41.777 42.059 -0.061 0.000 0.896 178 L HN 0.308 nan 8.230 nan 0.000 0.433 179 H N -0.998 118.143 119.070 0.117 0.000 2.517 179 H HA 0.287 4.842 4.556 -0.002 0.000 0.282 179 H C 1.310 176.673 175.328 0.059 0.000 1.023 179 H CA 0.559 56.656 56.048 0.081 0.000 1.169 179 H CB -0.070 29.751 29.762 0.098 0.000 1.454 179 H HN 0.410 nan 8.280 nan 0.000 0.556 180 G N 1.638 110.516 108.800 0.131 0.000 2.249 180 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.273 180 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.273 180 G C 0.100 175.053 174.900 0.088 0.000 1.036 180 G CA 0.070 45.220 45.100 0.083 0.000 0.824 180 G HN 0.296 nan 8.290 nan 0.000 0.504 181 L N 0.228 121.534 121.223 0.137 0.000 2.312 181 L HA 0.321 4.660 4.340 -0.002 0.000 0.281 181 L C 0.976 177.905 176.870 0.098 0.000 1.070 181 L CA -1.026 53.887 54.840 0.122 0.000 0.805 181 L CB 1.027 43.215 42.059 0.215 0.000 1.174 181 L HN 0.232 nan 8.230 nan 0.000 0.434 182 N N 3.021 121.761 118.700 0.066 0.000 2.440 182 N HA -0.039 4.700 4.740 -0.002 0.000 0.265 182 N C 0.887 176.447 175.510 0.083 0.000 1.239 182 N CA -0.162 52.924 53.050 0.061 0.000 0.909 182 N CB 0.867 39.378 38.487 0.040 0.000 1.066 182 N HN 0.508 nan 8.380 nan 0.000 0.474 183 I N 3.298 123.909 120.570 0.068 0.000 2.179 183 I HA -0.209 3.960 4.170 -0.002 0.000 0.242 183 I C 2.170 178.321 176.117 0.057 0.000 1.088 183 I CA 1.148 62.484 61.300 0.059 0.000 1.357 183 I CB -1.007 37.021 38.000 0.047 0.000 1.051 183 I HN 0.693 nan 8.210 nan 0.000 0.409 184 E N 0.837 121.071 120.200 0.056 0.000 2.110 184 E HA -0.233 4.115 4.350 -0.002 0.000 0.193 184 E C 1.940 178.579 176.600 0.065 0.000 0.988 184 E CA 1.289 57.721 56.400 0.054 0.000 0.804 184 E CB 0.161 29.889 29.700 0.047 0.000 0.745 184 E HN 0.536 nan 8.360 nan 0.000 0.458 185 E N -0.706 119.546 120.200 0.087 0.000 2.170 185 E HA -0.016 4.332 4.350 -0.002 0.000 0.191 185 E C 1.762 178.473 176.600 0.186 0.000 0.981 185 E CA 0.808 57.284 56.400 0.127 0.000 0.830 185 E CB 0.356 30.134 29.700 0.130 0.000 0.775 185 E HN 0.055 nan 8.360 nan 0.000 0.470 186 S N 0.147 115.957 115.700 0.183 0.000 2.502 186 S HA 0.170 4.639 4.470 -0.002 0.000 0.215 186 S C 0.735 175.380 174.600 0.075 0.000 1.009 186 S CA -0.161 58.170 58.200 0.219 0.000 0.908 186 S CB 0.412 63.799 63.200 0.313 0.000 0.801 186 S HN 0.116 nan 8.310 nan 0.000 0.505 187 M N 2.964 122.583 119.600 0.032 0.000 2.289 187 M HA 0.376 4.855 4.480 -0.002 0.000 0.354 187 M C -0.656 175.627 176.300 -0.029 0.000 1.210 187 M CA -0.562 54.717 55.300 -0.035 0.000 1.174 187 M CB 0.293 32.853 32.600 -0.066 0.000 1.297 187 M HN -0.133 nan 8.290 nan 0.000 0.423 188 R N 4.902 125.379 120.500 -0.039 0.000 2.202 188 R HA 0.472 4.811 4.340 -0.002 0.000 0.334 188 R C -1.501 174.777 176.300 -0.038 0.000 1.036 188 R CA 0.357 56.441 56.100 -0.027 0.000 0.878 188 R CB 0.398 30.679 30.300 -0.031 0.000 1.067 188 R HN 0.683 nan 8.270 nan 0.000 0.457 189 M N 6.091 125.677 119.600 -0.024 0.000 2.181 189 M HA 0.402 4.881 4.480 -0.002 0.000 0.323 189 M C -0.522 175.767 176.300 -0.017 0.000 1.004 189 M CA -0.529 54.748 55.300 -0.038 0.000 0.941 189 M CB 1.865 34.456 32.600 -0.016 0.000 1.579 189 M HN 0.386 nan 8.290 nan 0.000 0.427 190 I N 4.349 124.905 120.570 -0.022 0.000 2.379 190 I HA 0.162 4.331 4.170 -0.002 0.000 0.290 190 I C 0.157 176.288 176.117 0.023 0.000 1.063 190 I CA -0.117 61.197 61.300 0.024 0.000 1.351 190 I CB 0.191 38.246 38.000 0.092 0.000 1.410 190 I HN 0.571 nan 8.210 nan 0.000 0.505 191 K N 7.786 128.207 120.400 0.034 0.000 2.098 191 K HA 0.493 4.812 4.320 -0.002 0.000 0.258 191 K C -2.270 174.363 176.600 0.056 0.000 0.973 191 K CA -1.637 54.675 56.287 0.042 0.000 0.898 191 K CB 0.963 33.483 32.500 0.032 0.000 1.057 191 K HN 0.321 nan 8.250 nan 0.000 0.447 192 P HA 0.081 nan 4.420 nan 0.000 0.272 192 P C -0.605 176.721 177.300 0.044 0.000 1.240 192 P CA -0.200 62.939 63.100 0.065 0.000 0.791 192 P CB 0.569 32.311 31.700 0.069 0.000 0.978 193 R N 0.193 120.716 120.500 0.038 0.000 2.784 193 R HA 0.060 4.399 4.340 -0.002 0.000 0.266 193 R C 0.835 177.149 176.300 0.023 0.000 1.044 193 R CA -0.236 55.880 56.100 0.027 0.000 1.151 193 R CB 0.049 30.362 30.300 0.022 0.000 1.037 193 R HN 0.535 nan 8.270 nan 0.000 0.478 194 E N 0.631 120.841 120.200 0.017 0.000 2.558 194 E HA -0.084 4.264 4.350 -0.002 0.000 0.255 194 E C 0.576 177.183 176.600 0.012 0.000 0.968 194 E CA 1.036 57.444 56.400 0.014 0.000 0.939 194 E CB 0.219 29.925 29.700 0.011 0.000 0.921 194 E HN 0.776 nan 8.360 nan 0.000 0.477 195 G N 3.747 112.552 108.800 0.010 0.000 2.179 195 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.260 195 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.260 195 G C -0.066 174.837 174.900 0.005 0.000 0.977 195 G CA 0.475 45.579 45.100 0.006 0.000 0.641 195 G HN 0.586 nan 8.290 nan 0.000 0.533 196 E N -0.749 119.458 120.200 0.012 0.000 2.277 196 E HA 0.549 4.898 4.350 -0.002 0.000 0.266 196 E C 0.349 176.962 176.600 0.023 0.000 0.901 196 E CA -0.869 55.540 56.400 0.014 0.000 0.782 196 E CB 1.312 31.024 29.700 0.021 0.000 1.228 196 E HN 0.113 nan 8.360 nan 0.000 0.424 197 E N 0.176 120.388 120.200 0.020 0.000 2.330 197 E HA 0.025 4.374 4.350 -0.002 0.000 0.200 197 E C 0.713 177.352 176.600 0.065 0.000 0.922 197 E CA 0.561 56.980 56.400 0.032 0.000 0.935 197 E CB 0.563 30.263 29.700 0.001 0.000 0.917 197 E HN 0.610 nan 8.360 nan 0.000 0.491 198 T N -0.663 113.923 114.554 0.053 0.000 2.881 198 T HA 0.598 4.947 4.350 -0.002 0.000 0.278 198 T C 0.519 175.288 174.700 0.115 0.000 0.982 198 T CA -0.714 61.435 62.100 0.082 0.000 0.989 198 T CB 1.203 70.085 68.868 0.023 0.000 1.058 198 T HN -0.132 nan 8.240 nan 0.000 0.529 199 L N 0.779 122.109 121.223 0.179 0.000 2.322 199 L HA 0.531 4.870 4.340 -0.002 0.000 0.279 199 L C 0.693 177.648 176.870 0.141 0.000 1.036 199 L CA -1.131 53.827 54.840 0.196 0.000 0.807 199 L CB 1.304 43.564 42.059 0.335 0.000 1.226 199 L HN 0.589 nan 8.230 nan 0.000 0.433 200 R N 1.220 121.774 120.500 0.091 0.000 2.308 200 R HA 0.145 4.484 4.340 -0.002 0.000 0.305 200 R C 0.948 177.274 176.300 0.044 0.000 1.053 200 R CA -0.549 55.580 56.100 0.049 0.000 0.957 200 R CB 1.344 31.659 30.300 0.026 0.000 1.022 200 R HN 0.530 nan 8.270 nan 0.000 0.461 201 I N 3.251 123.830 120.570 0.015 0.000 2.264 201 I HA -0.282 3.886 4.170 -0.002 0.000 0.248 201 I C 2.208 178.303 176.117 -0.037 0.000 1.111 201 I CA 1.700 62.990 61.300 -0.017 0.000 1.382 201 I CB -0.198 37.769 38.000 -0.056 0.000 1.060 201 I HN 0.717 nan 8.210 nan 0.000 0.418 202 E N -0.207 119.975 120.200 -0.030 0.000 2.153 202 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 202 E C 1.369 177.955 176.600 -0.024 0.000 0.988 202 E CA 1.686 58.067 56.400 -0.032 0.000 0.811 202 E CB -0.727 28.958 29.700 -0.025 0.000 0.746 202 E HN 0.483 nan 8.360 nan 0.000 0.466 203 D N 1.221 121.616 120.400 -0.008 0.000 2.123 203 D HA -0.001 4.638 4.640 -0.002 0.000 0.200 203 D C 2.266 178.563 176.300 -0.006 0.000 0.976 203 D CA 0.800 54.801 54.000 0.002 0.000 0.831 203 D CB -0.246 40.567 40.800 0.023 0.000 0.974 203 D HN 0.273 nan 8.370 nan 0.000 0.469 204 I N 0.633 121.195 120.570 -0.013 0.000 2.179 204 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 204 I C 2.307 178.370 176.117 -0.091 0.000 1.088 204 I CA 0.830 62.096 61.300 -0.057 0.000 1.357 204 I CB -0.185 37.735 38.000 -0.132 0.000 1.051 204 I HN -0.018 nan 8.210 nan 0.000 0.409 205 L N 0.166 121.337 121.223 -0.088 0.000 2.141 205 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 205 L C 2.558 179.390 176.870 -0.063 0.000 1.094 205 L CA 1.212 55.999 54.840 -0.088 0.000 0.763 205 L CB -0.630 41.380 42.059 -0.082 0.000 0.908 205 L HN 0.337 nan 8.230 nan 0.000 0.437 206 E N 0.494 120.667 120.200 -0.045 0.000 2.051 206 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 206 E C 2.264 178.845 176.600 -0.032 0.000 0.991 206 E CA 1.401 57.781 56.400 -0.033 0.000 0.799 206 E CB 0.136 29.824 29.700 -0.021 0.000 0.748 206 E HN 0.214 nan 8.360 nan 0.000 0.449 207 V N 1.441 121.337 119.914 -0.029 0.000 2.287 207 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 207 V C 2.393 178.462 176.094 -0.041 0.000 1.053 207 V CA 1.857 64.141 62.300 -0.026 0.000 1.027 207 V CB -0.435 31.380 31.823 -0.013 0.000 0.646 207 V HN 0.355 nan 8.190 nan 0.000 0.447 208 I N -0.021 120.514 120.570 -0.059 0.000 2.179 208 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 208 I C 2.640 178.722 176.117 -0.058 0.000 1.088 208 I CA 1.867 63.125 61.300 -0.070 0.000 1.357 208 I CB -0.426 37.515 38.000 -0.098 0.000 1.051 208 I HN 0.359 nan 8.210 nan 0.000 0.409 209 E N 1.579 121.748 120.200 -0.052 0.000 2.058 209 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 209 E C 2.080 178.659 176.600 -0.035 0.000 0.997 209 E CA 1.626 58.000 56.400 -0.043 0.000 0.801 209 E CB 0.020 29.696 29.700 -0.039 0.000 0.746 209 E HN 0.168 nan 8.360 nan 0.000 0.450 210 K N 0.237 120.618 120.400 -0.032 0.000 2.076 210 K HA -0.024 4.295 4.320 -0.002 0.000 0.204 210 K C 1.814 178.397 176.600 -0.028 0.000 1.051 210 K CA 1.430 57.702 56.287 -0.025 0.000 0.949 210 K CB -0.027 32.461 32.500 -0.019 0.000 0.726 210 K HN 0.342 nan 8.250 nan 0.000 0.443 211 E N -0.536 119.642 120.200 -0.036 0.000 2.489 211 E HA 0.084 4.433 4.350 -0.002 0.000 0.204 211 E C 1.767 178.330 176.600 -0.060 0.000 1.006 211 E CA 0.115 56.488 56.400 -0.045 0.000 0.936 211 E CB 0.351 30.024 29.700 -0.045 0.000 1.002 211 E HN 0.278 nan 8.360 nan 0.000 0.488 212 G N 2.246 111.012 108.800 -0.056 0.000 2.503 212 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.221 212 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.221 212 G C 1.192 176.053 174.900 -0.064 0.000 1.131 212 G CA 1.133 46.196 45.100 -0.062 0.000 0.756 212 G HN 0.152 nan 8.290 nan 0.000 0.572 213 D N 0.433 120.800 120.400 -0.055 0.000 2.218 213 D HA -0.100 4.538 4.640 -0.002 0.000 0.204 213 D C 2.788 179.050 176.300 -0.063 0.000 0.976 213 D CA 1.501 55.472 54.000 -0.049 0.000 0.853 213 D CB -0.162 40.619 40.800 -0.031 0.000 0.939 213 D HN 0.528 nan 8.370 nan 0.000 0.481 214 S N -0.560 115.082 115.700 -0.097 0.000 2.575 214 S HA 0.132 4.601 4.470 -0.002 0.000 0.215 214 S C 0.795 175.231 174.600 -0.274 0.000 0.966 214 S CA -0.377 57.711 58.200 -0.187 0.000 0.911 214 S CB 0.050 63.121 63.200 -0.215 0.000 0.780 214 S HN 0.058 nan 8.310 nan 0.000 0.514 215 I N 1.765 122.244 120.570 -0.151 0.000 2.321 215 I HA 0.444 4.613 4.170 -0.002 0.000 0.291 215 I C 1.178 177.283 176.117 -0.020 0.000 0.998 215 I CA -0.597 60.642 61.300 -0.101 0.000 1.227 215 I CB 1.653 39.609 38.000 -0.073 0.000 1.368 215 I HN 0.199 nan 8.210 nan 0.000 0.466 216 A N 6.140 129.004 122.820 0.074 0.000 1.878 216 A HA 0.205 4.524 4.320 -0.002 0.000 0.213 216 A C 0.755 178.499 177.584 0.266 0.000 1.192 216 A CA 0.913 53.061 52.037 0.184 0.000 0.619 216 A CB 0.262 19.448 19.000 0.311 0.000 0.837 216 A HN 0.439 nan 8.150 nan 0.000 0.446 217 V N 0.481 120.548 119.914 0.255 0.000 2.686 217 V HA 0.364 4.483 4.120 -0.002 0.000 0.306 217 V C -1.055 175.082 176.094 0.071 0.000 1.065 217 V CA -0.431 62.013 62.300 0.241 0.000 0.894 217 V CB 1.827 33.840 31.823 0.317 0.000 1.004 217 V HN 0.359 nan 8.190 nan 0.000 0.424 218 I N 5.467 126.040 120.570 0.006 0.000 2.315 218 I HA 0.378 4.547 4.170 -0.002 0.000 0.291 218 I C -0.610 175.399 176.117 -0.179 0.000 1.006 218 I CA -0.377 60.873 61.300 -0.082 0.000 1.265 218 I CB 1.297 39.205 38.000 -0.153 0.000 1.387 218 I HN 0.271 nan 8.210 nan 0.000 0.475 219 L N 8.152 129.300 121.223 -0.124 0.000 2.366 219 L HA 0.504 4.843 4.340 -0.002 0.000 0.266 219 L C -1.501 175.281 176.870 -0.148 0.000 1.010 219 L CA -0.157 54.570 54.840 -0.188 0.000 0.879 219 L CB 0.833 42.841 42.059 -0.086 0.000 1.228 219 L HN 0.384 nan 8.230 nan 0.000 0.439 220 F N 1.520 121.193 119.950 -0.462 0.000 2.523 220 F HA 0.482 5.007 4.527 -0.002 0.000 0.329 220 F C 0.962 176.759 175.800 -0.005 0.000 1.061 220 F CA -0.152 57.669 58.000 -0.297 0.000 0.967 220 F CB 2.138 40.911 39.000 -0.378 0.000 1.218 220 F HN 0.538 nan 8.300 nan 0.000 0.480 221 S N 0.446 116.257 115.700 0.186 0.000 2.592 221 S HA 0.356 4.825 4.470 -0.002 0.000 0.271 221 S C 0.956 175.950 174.600 0.657 0.000 1.326 221 S CA -0.245 58.198 58.200 0.404 0.000 1.024 221 S CB 1.251 64.704 63.200 0.421 0.000 0.921 221 S HN 0.864 nan 8.310 nan 0.000 0.527 222 G N 0.599 109.721 108.800 0.537 0.000 2.396 222 G HA2 0.202 4.161 3.960 -0.002 0.000 0.214 222 G HA3 0.202 4.161 3.960 -0.002 0.000 0.214 222 G C 0.007 175.226 174.900 0.530 0.000 1.166 222 G CA 0.384 45.752 45.100 0.447 0.000 0.793 222 G HN 0.683 nan 8.290 nan 0.000 0.533 223 V N 0.243 120.413 119.914 0.427 0.000 2.531 223 V HA 0.279 4.398 4.120 -0.002 0.000 0.301 223 V C -0.818 175.510 176.094 0.390 0.000 1.034 223 V CA -1.008 61.478 62.300 0.311 0.000 0.865 223 V CB 1.688 33.619 31.823 0.180 0.000 0.995 223 V HN 0.445 nan 8.190 nan 0.000 0.424 224 H N 4.470 123.646 119.070 0.177 0.000 2.899 224 H HA 0.105 4.660 4.556 -0.002 0.000 0.303 224 H C 1.130 176.510 175.328 0.087 0.000 1.042 224 H CA -0.204 55.993 56.048 0.249 0.000 1.479 224 H CB 0.812 30.696 29.762 0.203 0.000 1.493 224 H HN 0.765 nan 8.280 nan 0.000 0.534 225 F N 3.922 123.891 119.950 0.033 0.000 2.216 225 F HA -0.226 4.300 4.527 -0.002 0.000 0.300 225 F C 0.985 176.671 175.800 -0.189 0.000 1.085 225 F CA 0.665 58.500 58.000 -0.274 0.000 1.326 225 F CB -0.412 38.592 39.000 0.006 0.000 1.027 225 F HN 0.456 nan 8.300 nan 0.000 0.497 226 Y N 1.782 121.222 120.300 -1.434 0.000 2.343 226 Y HA 0.021 4.570 4.550 -0.002 0.000 0.294 226 Y C 2.780 178.281 175.900 -0.665 0.000 1.122 226 Y CA 1.589 58.938 58.100 -1.251 0.000 1.173 226 Y CB -0.465 37.075 38.460 -1.535 0.000 1.077 226 Y HN 0.228 nan 8.280 nan 0.000 0.542 227 T N -4.236 110.017 114.554 -0.502 0.000 3.051 227 T HA 0.248 4.596 4.350 -0.002 0.000 0.255 227 T C 1.759 176.326 174.700 -0.223 0.000 1.085 227 T CA 0.695 62.623 62.100 -0.285 0.000 1.109 227 T CB -0.235 68.556 68.868 -0.128 0.000 0.921 227 T HN 0.466 nan 8.240 nan 0.000 0.488 228 G N 1.293 109.968 108.800 -0.208 0.000 2.162 228 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.260 228 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.260 228 G C -0.106 174.730 174.900 -0.108 0.000 0.976 228 G CA 0.297 45.316 45.100 -0.135 0.000 0.655 228 G HN 0.939 nan 8.290 nan 0.000 0.533 229 Q N 0.535 120.245 119.800 -0.150 0.000 2.297 229 Q HA 0.293 4.632 4.340 -0.002 0.000 0.267 229 Q C 0.097 175.903 176.000 -0.324 0.000 1.006 229 Q CA -0.488 55.155 55.803 -0.266 0.000 0.896 229 Q CB 0.195 28.691 28.738 -0.403 0.000 1.186 229 Q HN 0.585 nan 8.270 nan 0.000 0.392 230 H N 5.619 124.508 119.070 -0.302 0.000 2.705 230 H HA 0.184 4.738 4.556 -0.002 0.000 0.291 230 H C -1.005 174.183 175.328 -0.233 0.000 1.085 230 H CA -0.770 55.150 56.048 -0.214 0.000 1.357 230 H CB 0.247 29.945 29.762 -0.106 0.000 1.419 230 H HN 0.513 nan 8.280 nan 0.000 0.462 231 F N 2.766 122.661 119.950 -0.092 0.000 2.450 231 F HA -0.029 4.497 4.527 -0.002 0.000 0.339 231 F C 1.423 176.922 175.800 -0.501 0.000 1.146 231 F CA -0.355 57.533 58.000 -0.188 0.000 1.267 231 F CB 0.294 39.320 39.000 0.043 0.000 1.178 231 F HN 0.580 nan 8.300 nan 0.000 0.585 232 N N 3.073 121.644 118.700 -0.216 0.000 2.466 232 N HA 0.070 4.809 4.740 -0.002 0.000 0.263 232 N C 1.059 176.330 175.510 -0.399 0.000 1.178 232 N CA 0.280 53.104 53.050 -0.378 0.000 0.983 232 N CB 0.025 38.338 38.487 -0.290 0.000 1.331 232 N HN 0.626 nan 8.380 nan 0.000 0.500 233 I N 4.407 124.621 120.570 -0.593 0.000 2.127 233 I HA -0.184 3.985 4.170 -0.002 0.000 0.241 233 I C -0.546 175.190 176.117 -0.634 0.000 1.075 233 I CA 1.011 61.863 61.300 -0.747 0.000 1.334 233 I CB -0.931 36.467 38.000 -1.003 0.000 1.040 233 I HN 0.419 nan 8.210 nan 0.000 0.405 234 P HA -0.167 nan 4.420 nan 0.000 0.217 234 P C 1.401 178.499 177.300 -0.336 0.000 1.150 234 P CA 1.996 64.692 63.100 -0.673 0.000 0.832 234 P CB -0.061 31.054 31.700 -0.975 0.000 0.787 235 A N -0.025 122.599 122.820 -0.326 0.000 1.877 235 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 235 A C 2.353 179.835 177.584 -0.170 0.000 1.186 235 A CA 1.445 53.354 52.037 -0.213 0.000 0.620 235 A CB -1.578 17.299 19.000 -0.205 0.000 0.822 235 A HN 0.116 nan 8.150 nan 0.000 0.443 236 I N -0.524 119.941 120.570 -0.176 0.000 2.252 236 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 236 I C 2.588 178.656 176.117 -0.083 0.000 1.102 236 I CA 1.650 62.851 61.300 -0.166 0.000 1.385 236 I CB -0.597 37.268 38.000 -0.225 0.000 1.064 236 I HN 0.258 nan 8.210 nan 0.000 0.414 237 T N 0.787 115.349 114.554 0.014 0.000 2.652 237 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 237 T C 1.981 176.678 174.700 -0.005 0.000 1.039 237 T CA 1.179 63.313 62.100 0.057 0.000 1.153 237 T CB -0.101 68.842 68.868 0.125 0.000 0.863 237 T HN 0.147 nan 8.240 nan 0.000 0.428 238 K N 1.442 121.818 120.400 -0.039 0.000 2.026 238 K HA 0.111 4.430 4.320 -0.002 0.000 0.208 238 K C 2.595 179.163 176.600 -0.052 0.000 1.048 238 K CA 1.351 57.613 56.287 -0.041 0.000 0.929 238 K CB -0.949 31.517 32.500 -0.056 0.000 0.713 238 K HN 0.377 nan 8.250 nan 0.000 0.439 239 A N 0.980 123.755 122.820 -0.075 0.000 1.902 239 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 239 A C 2.509 180.047 177.584 -0.077 0.000 1.181 239 A CA 2.134 54.122 52.037 -0.081 0.000 0.623 239 A CB -1.131 17.806 19.000 -0.105 0.000 0.818 239 A HN 0.379 nan 8.150 nan 0.000 0.443 240 G N -0.889 107.860 108.800 -0.084 0.000 2.421 240 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.216 240 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.216 240 G C 1.588 176.454 174.900 -0.057 0.000 1.171 240 G CA 0.980 46.033 45.100 -0.078 0.000 0.775 240 G HN 0.627 nan 8.290 nan 0.000 0.543 241 Q N 0.213 119.991 119.800 -0.037 0.000 2.224 241 Q HA 0.096 4.435 4.340 -0.002 0.000 0.203 241 Q C 2.897 178.873 176.000 -0.039 0.000 0.970 241 Q CA 0.864 56.650 55.803 -0.029 0.000 0.865 241 Q CB -0.210 28.530 28.738 0.003 0.000 0.922 241 Q HN 0.483 nan 8.270 nan 0.000 0.445 242 A N 1.154 123.949 122.820 -0.040 0.000 2.024 242 A HA -0.160 4.159 4.320 -0.002 0.000 0.220 242 A C 1.647 179.205 177.584 -0.043 0.000 1.164 242 A CA 1.240 53.254 52.037 -0.039 0.000 0.643 242 A CB 0.013 18.989 19.000 -0.041 0.000 0.806 242 A HN 0.029 nan 8.150 nan 0.000 0.451 243 K N -1.472 118.897 120.400 -0.052 0.000 2.372 243 K HA 0.247 4.566 4.320 -0.002 0.000 0.200 243 K C 0.983 177.544 176.600 -0.065 0.000 1.022 243 K CA 0.613 56.868 56.287 -0.054 0.000 1.125 243 K CB 0.036 32.503 32.500 -0.056 0.000 0.855 243 K HN 0.759 nan 8.250 nan 0.000 0.524 244 G N 1.405 110.159 108.800 -0.077 0.000 2.143 244 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.249 244 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.249 244 G C 0.357 175.153 174.900 -0.172 0.000 0.981 244 G CA 0.125 45.157 45.100 -0.113 0.000 0.665 244 G HN 0.308 nan 8.290 nan 0.000 0.528 245 C N 0.419 119.644 119.300 -0.126 0.000 2.539 245 C HA 0.632 5.091 4.460 -0.002 0.000 0.392 245 C C 0.758 175.684 174.990 -0.108 0.000 1.269 245 C CA -1.151 57.804 59.018 -0.105 0.000 2.250 245 C CB -0.307 27.405 27.740 -0.045 0.000 2.584 245 C HN 0.304 nan 8.230 nan 0.000 0.589 246 Y N 0.675 121.042 120.300 0.112 0.000 2.304 246 Y HA 0.465 5.014 4.550 -0.002 0.000 0.327 246 Y C 0.438 176.350 175.900 0.019 0.000 1.209 246 Y CA -0.124 58.060 58.100 0.140 0.000 1.299 246 Y CB 0.460 39.094 38.460 0.290 0.000 1.249 246 Y HN 0.375 nan 8.280 nan 0.000 0.519 247 V N 2.603 122.567 119.914 0.084 0.000 2.443 247 V HA 0.767 4.886 4.120 -0.002 0.000 0.293 247 V C 0.160 175.922 176.094 -0.552 0.000 1.021 247 V CA -0.758 61.411 62.300 -0.218 0.000 0.848 247 V CB 1.293 33.028 31.823 -0.146 0.000 0.998 247 V HN 0.937 nan 8.190 nan 0.000 0.424 248 G N 2.866 111.039 108.800 -1.045 0.000 2.569 248 G HA2 0.839 4.797 3.960 -0.002 0.000 0.300 248 G HA3 0.839 4.797 3.960 -0.002 0.000 0.300 248 G C -1.697 172.559 174.900 -1.073 0.000 1.269 248 G CA -0.574 43.581 45.100 -1.576 0.000 0.959 248 G HN 0.374 nan 8.290 nan 0.000 0.478 249 F N -0.163 119.585 119.950 -0.336 0.000 2.556 249 F HA 0.336 4.862 4.527 -0.002 0.000 0.314 249 F C -0.408 175.421 175.800 0.048 0.000 1.106 249 F CA -0.943 57.025 58.000 -0.053 0.000 0.911 249 F CB 2.682 41.701 39.000 0.032 0.000 1.190 249 F HN 0.289 nan 8.300 nan 0.000 0.448 250 D N 3.562 124.111 120.400 0.248 0.000 2.339 250 D HA 0.236 4.875 4.640 -0.002 0.000 0.241 250 D C 0.017 176.485 176.300 0.280 0.000 1.183 250 D CA 0.109 54.246 54.000 0.228 0.000 0.859 250 D CB 0.947 41.836 40.800 0.148 0.000 1.067 250 D HN 0.576 nan 8.370 nan 0.000 0.484 251 L N 3.543 124.937 121.223 0.285 0.000 2.848 251 L HA 0.250 4.589 4.340 -0.002 0.000 0.240 251 L C 2.121 179.085 176.870 0.157 0.000 1.232 251 L CA -0.367 54.602 54.840 0.215 0.000 1.031 251 L CB 0.151 42.295 42.059 0.141 0.000 1.338 251 L HN 0.406 nan 8.230 nan 0.000 0.509 252 A N -0.301 122.600 122.820 0.134 0.000 1.917 252 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 252 A C 1.746 179.274 177.584 -0.094 0.000 1.182 252 A CA 1.840 53.861 52.037 -0.027 0.000 0.633 252 A CB -0.543 18.356 19.000 -0.168 0.000 0.819 252 A HN 0.549 nan 8.150 nan 0.000 0.448 253 H N -2.092 117.050 119.070 0.120 0.000 2.549 253 H HA 0.519 5.074 4.556 -0.002 0.000 0.279 253 H C 1.788 177.142 175.328 0.042 0.000 1.018 253 H CA 0.472 56.642 56.048 0.204 0.000 1.175 253 H CB 0.413 30.318 29.762 0.238 0.000 1.485 253 H HN 0.521 nan 8.280 nan 0.000 0.543 254 A N 0.026 122.867 122.820 0.034 0.000 1.963 254 A HA 0.127 4.446 4.320 -0.002 0.000 0.207 254 A C 0.762 178.173 177.584 -0.288 0.000 1.243 254 A CA -0.021 51.924 52.037 -0.154 0.000 0.728 254 A CB -0.086 18.870 19.000 -0.073 0.000 0.895 254 A HN 0.167 nan 8.150 nan 0.000 0.467 255 V N 1.205 120.960 119.914 -0.266 0.000 2.540 255 V HA 0.415 4.534 4.120 -0.002 0.000 0.297 255 V C 1.391 177.271 176.094 -0.356 0.000 1.024 255 V CA 1.410 63.460 62.300 -0.417 0.000 1.105 255 V CB 0.065 31.515 31.823 -0.621 0.000 0.938 255 V HN 1.528 nan 8.190 nan 0.000 0.482 256 G N 4.599 113.147 108.800 -0.419 0.000 2.162 256 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.260 256 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.260 256 G C 0.658 175.435 174.900 -0.205 0.000 0.976 256 G CA 0.829 45.755 45.100 -0.291 0.000 0.655 256 G HN 0.922 nan 8.290 nan 0.000 0.533 257 N N -0.714 117.696 118.700 -0.483 0.000 3.046 257 N HA 0.229 4.968 4.740 -0.002 0.000 0.240 257 N C 1.156 176.402 175.510 -0.441 0.000 1.017 257 N CA 1.651 54.272 53.050 -0.715 0.000 1.126 257 N CB 0.238 37.939 38.487 -1.311 0.000 1.642 257 N HN 0.991 nan 8.380 nan 0.000 0.548 258 V N -0.341 119.314 119.914 -0.433 0.000 2.973 258 V HA 0.577 4.695 4.120 -0.002 0.000 0.314 258 V C -0.014 175.919 176.094 -0.267 0.000 1.066 258 V CA -0.977 61.110 62.300 -0.355 0.000 1.021 258 V CB 1.274 32.743 31.823 -0.590 0.000 1.076 258 V HN 0.190 nan 8.190 nan 0.000 0.462 259 E N 1.699 121.800 120.200 -0.164 0.000 2.366 259 E HA 0.556 4.905 4.350 -0.002 0.000 0.266 259 E C -1.073 175.381 176.600 -0.243 0.000 1.051 259 E CA -0.271 55.999 56.400 -0.217 0.000 0.884 259 E CB 1.347 30.989 29.700 -0.097 0.000 1.006 259 E HN 0.550 nan 8.360 nan 0.000 0.417 260 L N 2.699 123.548 121.223 -0.622 0.000 2.408 260 L HA 0.362 4.701 4.340 -0.002 0.000 0.268 260 L C -1.197 174.855 176.870 -1.363 0.000 0.986 260 L CA -0.763 53.630 54.840 -0.744 0.000 0.820 260 L CB 1.263 43.001 42.059 -0.534 0.000 1.303 260 L HN 0.605 nan 8.230 nan 0.000 0.411 261 Y N 3.084 122.412 120.300 -1.620 0.000 2.470 261 Y HA 0.309 4.858 4.550 -0.002 0.000 0.352 261 Y C 0.985 176.192 175.900 -1.154 0.000 0.967 261 Y CA -0.509 56.774 58.100 -1.361 0.000 1.121 261 Y CB 0.543 38.147 38.460 -1.426 0.000 1.149 261 Y HN 0.482 nan 8.280 nan 0.000 0.641 262 L N -0.687 120.137 121.223 -0.664 0.000 2.042 262 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 262 L C 2.399 179.196 176.870 -0.122 0.000 1.076 262 L CA 2.013 56.568 54.840 -0.476 0.000 0.749 262 L CB -0.306 41.050 42.059 -1.173 0.000 0.893 262 L HN 0.613 nan 8.230 nan 0.000 0.432 263 H N 0.261 119.229 119.070 -0.170 0.000 2.276 263 H HA -0.173 4.382 4.556 -0.002 0.000 0.301 263 H C 1.930 177.373 175.328 0.192 0.000 1.073 263 H CA 2.035 58.121 56.048 0.062 0.000 1.311 263 H CB 0.076 29.809 29.762 -0.048 0.000 1.379 263 H HN 0.194 nan 8.280 nan 0.000 0.494 264 D N -0.309 120.155 120.400 0.107 0.000 2.178 264 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 264 D C 1.613 178.007 176.300 0.158 0.000 0.980 264 D CA 0.723 54.770 54.000 0.078 0.000 0.842 264 D CB -0.367 40.428 40.800 -0.009 0.000 0.948 264 D HN 0.552 nan 8.370 nan 0.000 0.472 265 W N 0.509 121.855 121.300 0.077 0.000 2.699 265 W HA 0.203 4.861 4.660 -0.002 0.000 0.249 265 W C 1.556 178.107 176.519 0.053 0.000 1.280 265 W CA 1.007 58.377 57.345 0.041 0.000 1.345 265 W CB -0.753 28.717 29.460 0.016 0.000 1.128 265 W HN 0.114 nan 8.180 nan 0.000 0.642 266 G N 0.346 109.328 108.800 0.304 0.000 2.160 266 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.251 266 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.251 266 G C 0.179 175.222 174.900 0.238 0.000 1.008 266 G CA 0.142 45.328 45.100 0.142 0.000 0.724 266 G HN 0.014 nan 8.290 nan 0.000 0.514 267 V N 0.886 121.051 119.914 0.418 0.000 2.720 267 V HA 0.025 4.144 4.120 -0.002 0.000 0.307 267 V C 1.644 178.068 176.094 0.550 0.000 1.071 267 V CA 0.896 63.470 62.300 0.457 0.000 1.199 267 V CB 0.787 32.885 31.823 0.459 0.000 0.900 267 V HN 0.382 nan 8.190 nan 0.000 0.494 268 D N 3.176 123.789 120.400 0.355 0.000 2.103 268 D HA 0.048 4.687 4.640 -0.002 0.000 0.199 268 D C 0.266 176.727 176.300 0.269 0.000 0.978 268 D CA 1.696 55.925 54.000 0.382 0.000 0.829 268 D CB 0.247 41.228 40.800 0.302 0.000 0.981 268 D HN 0.604 nan 8.370 nan 0.000 0.464 269 F N -1.534 118.420 119.950 0.006 0.000 2.713 269 F HA 0.690 5.216 4.527 -0.002 0.000 0.311 269 F C -1.563 174.414 175.800 0.295 0.000 1.141 269 F CA -1.368 56.623 58.000 -0.015 0.000 0.939 269 F CB 1.343 40.014 39.000 -0.549 0.000 1.325 269 F HN -0.089 nan 8.300 nan 0.000 0.453 270 A N 0.245 123.381 122.820 0.528 0.000 2.601 270 A HA 0.854 5.173 4.320 -0.002 0.000 0.291 270 A C -1.343 176.505 177.584 0.440 0.000 1.075 270 A CA -0.315 51.992 52.037 0.450 0.000 0.671 270 A CB 0.997 20.306 19.000 0.515 0.000 1.277 270 A HN 2.140 nan 8.150 nan 0.000 0.417 271 C N -2.175 117.349 119.300 0.374 0.000 3.173 271 C HA 1.034 5.492 4.460 -0.002 0.000 0.310 271 C C -1.293 173.874 174.990 0.296 0.000 1.306 271 C CA -0.627 58.464 59.018 0.122 0.000 1.426 271 C CB 0.338 28.094 27.740 0.027 0.000 1.800 271 C HN 2.012 nan 8.230 nan 0.000 0.470 272 W N 0.289 121.604 121.300 0.025 0.000 3.066 272 W HA 0.697 5.356 4.660 -0.002 0.000 0.330 272 W C -0.642 175.834 176.519 -0.072 0.000 1.253 272 W CA -0.613 56.709 57.345 -0.038 0.000 1.187 272 W CB -0.200 29.227 29.460 -0.055 0.000 1.434 272 W HN 1.156 nan 8.180 nan 0.000 0.572 273 C N 0.054 119.385 119.300 0.051 0.000 2.354 273 C HA 0.839 5.298 4.460 -0.002 0.000 0.381 273 C C 1.192 176.163 174.990 -0.032 0.000 1.240 273 C CA 0.030 58.972 59.018 -0.126 0.000 2.089 273 C CB 1.350 28.798 27.740 -0.487 0.000 2.234 273 C HN 1.037 nan 8.230 nan 0.000 0.544 274 S N -1.316 114.340 115.700 -0.073 0.000 2.666 274 S HA 0.102 4.571 4.470 -0.002 0.000 0.239 274 S C 0.604 175.244 174.600 0.066 0.000 1.031 274 S CA -0.028 58.210 58.200 0.063 0.000 1.015 274 S CB -0.594 62.700 63.200 0.155 0.000 0.981 274 S HN 1.057 nan 8.310 nan 0.000 0.547 275 Y N 0.876 121.230 120.300 0.091 0.000 2.457 275 Y HA 0.586 5.135 4.550 -0.002 0.000 0.263 275 Y C 1.140 177.080 175.900 0.066 0.000 1.164 275 Y CA -1.080 57.071 58.100 0.086 0.000 1.274 275 Y CB -0.227 38.273 38.460 0.068 0.000 1.097 275 Y HN 0.040 nan 8.280 nan 0.000 0.523 276 K N -0.108 120.193 120.400 -0.165 0.000 3.215 276 K HA 0.128 4.447 4.320 -0.002 0.000 0.171 276 K C 1.025 177.595 176.600 -0.050 0.000 1.127 276 K CA 0.269 56.469 56.287 -0.145 0.000 1.421 276 K CB -0.569 31.726 32.500 -0.342 0.000 1.962 276 K HN 0.061 nan 8.250 nan 0.000 0.478 277 Y N 1.495 121.799 120.300 0.007 0.000 2.352 277 Y HA -0.065 4.484 4.550 -0.002 0.000 0.292 277 Y C 1.888 177.918 175.900 0.216 0.000 1.136 277 Y CA 0.917 59.070 58.100 0.088 0.000 1.227 277 Y CB -0.209 38.266 38.460 0.025 0.000 0.991 277 Y HN 0.107 nan 8.280 nan 0.000 0.545 278 L N 0.008 121.374 121.223 0.239 0.000 2.599 278 L HA -0.060 4.279 4.340 -0.002 0.000 0.230 278 L C 0.254 177.323 176.870 0.331 0.000 1.141 278 L CA 0.346 55.315 54.840 0.216 0.000 0.877 278 L CB -0.356 41.706 42.059 0.005 0.000 1.009 278 L HN 0.308 nan 8.230 nan 0.000 0.447 279 N N -0.589 118.296 118.700 0.307 0.000 2.741 279 N HA -0.230 4.509 4.740 -0.002 0.000 0.250 279 N C 0.885 176.563 175.510 0.280 0.000 1.115 279 N CA 0.958 54.206 53.050 0.331 0.000 0.724 279 N CB -1.143 37.632 38.487 0.480 0.000 1.090 279 N HN 0.461 nan 8.380 nan 0.000 0.558 280 A N -0.207 122.762 122.820 0.249 0.000 2.218 280 A HA 0.523 4.841 4.320 -0.002 0.000 0.209 280 A C 1.281 178.983 177.584 0.197 0.000 1.168 280 A CA 1.240 53.408 52.037 0.217 0.000 0.804 280 A CB 0.079 19.203 19.000 0.207 0.000 0.834 280 A HN 1.363 nan 8.150 nan 0.000 0.482 281 G N -1.643 107.285 108.800 0.214 0.000 2.784 281 G HA2 0.414 4.373 3.960 -0.002 0.000 0.686 281 G HA3 0.414 4.373 3.960 -0.002 0.000 0.686 281 G C -0.025 174.956 174.900 0.135 0.000 1.156 281 G CA -0.479 44.715 45.100 0.157 0.000 0.757 281 G HN 1.661 nan 8.290 nan 0.000 0.642 282 A N 0.651 123.491 122.820 0.033 0.000 2.591 282 A HA 0.566 4.885 4.320 -0.002 0.000 0.244 282 A C 2.169 179.649 177.584 -0.174 0.000 1.031 282 A CA 2.411 54.353 52.037 -0.158 0.000 0.767 282 A CB -0.308 18.618 19.000 -0.123 0.000 0.942 282 A HN 2.958 nan 8.150 nan 0.000 0.514 283 G N 2.066 110.629 108.800 -0.394 0.000 2.153 283 G HA2 0.029 3.988 3.960 -0.002 0.000 0.252 283 G HA3 0.029 3.988 3.960 -0.002 0.000 0.252 283 G C 1.022 175.961 174.900 0.065 0.000 0.994 283 G CA 0.680 45.692 45.100 -0.147 0.000 0.698 283 G HN 2.083 nan 8.290 nan 0.000 0.521 284 G N -0.825 108.085 108.800 0.184 0.000 2.732 284 G HA2 0.365 4.324 3.960 -0.002 0.000 0.244 284 G HA3 0.365 4.324 3.960 -0.002 0.000 0.244 284 G C 0.642 175.638 174.900 0.161 0.000 1.226 284 G CA -0.013 45.199 45.100 0.186 0.000 0.860 284 G HN 1.135 nan 8.290 nan 0.000 0.583 285 I N 0.925 121.562 120.570 0.112 0.000 2.618 285 I HA 0.383 4.552 4.170 -0.002 0.000 0.284 285 I C 0.952 177.098 176.117 0.049 0.000 1.146 285 I CA -0.277 61.064 61.300 0.067 0.000 1.425 285 I CB 0.485 38.517 38.000 0.052 0.000 1.383 285 I HN 0.589 nan 8.210 nan 0.000 0.562 286 A N 5.522 128.333 122.820 -0.014 0.000 2.274 286 A HA 0.855 5.174 4.320 -0.002 0.000 0.297 286 A C 0.051 177.447 177.584 -0.314 0.000 1.191 286 A CA -0.007 51.953 52.037 -0.128 0.000 0.889 286 A CB 0.683 19.610 19.000 -0.121 0.000 1.294 286 A HN 0.841 nan 8.150 nan 0.000 0.506 287 G N -2.412 105.918 108.800 -0.783 0.000 2.619 287 G HA2 0.745 4.704 3.960 -0.002 0.000 0.296 287 G HA3 0.745 4.704 3.960 -0.002 0.000 0.296 287 G C -0.947 173.094 174.900 -1.433 0.000 1.334 287 G CA 0.075 44.402 45.100 -1.289 0.000 0.934 287 G HN 1.658 nan 8.290 nan 0.000 0.476 288 A N 0.061 122.284 122.820 -0.995 0.000 2.486 288 A HA 0.789 5.108 4.320 -0.002 0.000 0.300 288 A C -1.841 175.718 177.584 -0.041 0.000 1.048 288 A CA -0.633 51.115 52.037 -0.482 0.000 0.696 288 A CB 1.708 20.568 19.000 -0.234 0.000 1.278 288 A HN 1.529 nan 8.150 nan 0.000 0.405 289 F N 2.275 122.289 119.950 0.107 0.000 2.520 289 F HA 0.838 5.363 4.527 -0.002 0.000 0.322 289 F C -1.225 174.685 175.800 0.183 0.000 1.103 289 F CA -0.974 57.175 58.000 0.249 0.000 0.926 289 F CB 1.268 40.520 39.000 0.420 0.000 1.154 289 F HN 0.445 nan 8.300 nan 0.000 0.453 290 I N 5.738 125.881 120.570 -0.710 0.000 2.499 290 I HA 0.194 4.363 4.170 -0.002 0.000 0.288 290 I C -0.546 175.031 176.117 -0.899 0.000 1.048 290 I CA -0.947 59.965 61.300 -0.646 0.000 1.062 290 I CB 1.532 39.422 38.000 -0.184 0.000 1.238 290 I HN 0.597 nan 8.210 nan 0.000 0.426 291 H N 6.301 124.897 119.070 -0.789 0.000 3.034 291 H HA -0.037 4.518 4.556 -0.002 0.000 0.324 291 H C 0.995 176.282 175.328 -0.068 0.000 1.015 291 H CA 0.903 56.812 56.048 -0.233 0.000 1.429 291 H CB 1.103 30.907 29.762 0.069 0.000 1.429 291 H HN 0.793 nan 8.280 nan 0.000 0.585 292 E N 4.172 124.380 120.200 0.013 0.000 2.267 292 E HA -0.249 4.100 4.350 -0.002 0.000 0.197 292 E C 1.529 178.215 176.600 0.142 0.000 0.998 292 E CA 1.466 57.912 56.400 0.078 0.000 0.830 292 E CB -0.143 29.598 29.700 0.069 0.000 0.751 292 E HN 0.716 nan 8.360 nan 0.000 0.491 293 K N 0.429 121.001 120.400 0.287 0.000 2.281 293 K HA -0.180 4.138 4.320 -0.002 0.000 0.203 293 K C 1.199 177.764 176.600 -0.060 0.000 1.046 293 K CA 1.513 57.822 56.287 0.037 0.000 0.938 293 K CB -0.268 32.135 32.500 -0.163 0.000 0.737 293 K HN 0.299 nan 8.250 nan 0.000 0.458 294 H N -0.008 119.164 119.070 0.171 0.000 2.551 294 H HA 0.285 4.840 4.556 -0.002 0.000 0.271 294 H C 1.890 177.234 175.328 0.027 0.000 0.984 294 H CA 0.463 56.582 56.048 0.119 0.000 1.164 294 H CB 0.447 30.319 29.762 0.183 0.000 1.437 294 H HN 0.393 nan 8.280 nan 0.000 0.550 295 A N 0.746 123.584 122.820 0.030 0.000 1.940 295 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 295 A C 1.556 178.991 177.584 -0.248 0.000 1.176 295 A CA 1.435 53.374 52.037 -0.164 0.000 0.631 295 A CB -0.334 18.452 19.000 -0.356 0.000 0.814 295 A HN 0.416 nan 8.150 nan 0.000 0.446 296 H N -1.372 117.750 119.070 0.087 0.000 2.586 296 H HA 0.112 4.667 4.556 -0.002 0.000 0.273 296 H C 1.599 176.955 175.328 0.047 0.000 0.997 296 H CA 1.340 57.421 56.048 0.055 0.000 1.177 296 H CB 0.215 30.004 29.762 0.045 0.000 1.471 296 H HN 0.710 nan 8.280 nan 0.000 0.538 297 T N -2.258 112.379 114.554 0.139 0.000 2.989 297 T HA 0.176 4.525 4.350 -0.002 0.000 0.250 297 T C 0.713 175.418 174.700 0.008 0.000 0.981 297 T CA -0.055 62.104 62.100 0.098 0.000 0.980 297 T CB 0.501 69.459 68.868 0.149 0.000 1.133 297 T HN -0.113 nan 8.240 nan 0.000 0.489 298 I N 2.994 123.545 120.570 -0.031 0.000 2.330 298 I HA 0.494 4.663 4.170 -0.002 0.000 0.286 298 I C -0.247 175.833 176.117 -0.062 0.000 1.025 298 I CA -0.826 60.346 61.300 -0.213 0.000 1.197 298 I CB 0.911 38.535 38.000 -0.627 0.000 1.358 298 I HN 0.084 nan 8.210 nan 0.000 0.467 299 K N 7.378 127.712 120.400 -0.111 0.000 2.118 299 K HA 0.531 4.850 4.320 -0.002 0.000 0.254 299 K C -2.426 173.927 176.600 -0.413 0.000 0.961 299 K CA -1.768 54.420 56.287 -0.164 0.000 0.876 299 K CB 1.646 34.064 32.500 -0.136 0.000 1.077 299 K HN 0.228 nan 8.250 nan 0.000 0.440 300 P HA -0.001 nan 4.420 nan 0.000 0.268 300 P C -0.076 176.908 177.300 -0.525 0.000 1.205 300 P CA 0.166 62.507 63.100 -1.264 0.000 0.771 300 P CB 0.715 31.747 31.700 -1.113 0.000 0.858 301 A N 4.465 127.071 122.820 -0.356 0.000 1.930 301 A HA 0.062 4.381 4.320 -0.002 0.000 0.215 301 A C 1.103 178.606 177.584 -0.136 0.000 1.176 301 A CA 0.941 52.879 52.037 -0.165 0.000 0.632 301 A CB -0.448 18.513 19.000 -0.065 0.000 0.819 301 A HN 0.546 nan 8.150 nan 0.000 0.445 302 L N 0.905 122.045 121.223 -0.139 0.000 2.325 302 L HA 0.538 4.877 4.340 -0.002 0.000 0.281 302 L C -1.217 175.597 176.870 -0.094 0.000 1.004 302 L CA -0.747 54.045 54.840 -0.081 0.000 0.823 302 L CB 1.937 43.980 42.059 -0.027 0.000 1.236 302 L HN -0.061 nan 8.230 nan 0.000 0.415 303 V N 1.713 121.591 119.914 -0.060 0.000 2.628 303 V HA 0.870 4.988 4.120 -0.002 0.000 0.306 303 V C 0.411 176.527 176.094 0.037 0.000 1.045 303 V CA -0.379 61.900 62.300 -0.034 0.000 0.905 303 V CB 1.827 33.620 31.823 -0.050 0.000 0.997 303 V HN 0.903 nan 8.190 nan 0.000 0.436 304 G N 1.635 110.493 108.800 0.097 0.000 2.798 304 G HA2 0.471 4.430 3.960 -0.002 0.000 0.286 304 G HA3 0.471 4.430 3.960 -0.002 0.000 0.286 304 G C 0.028 175.106 174.900 0.298 0.000 1.389 304 G CA -0.267 44.953 45.100 0.201 0.000 0.894 304 G HN 0.807 nan 8.290 nan 0.000 0.488 305 W N -0.436 120.904 121.300 0.066 0.000 2.392 305 W HA 0.068 4.727 4.660 -0.002 0.000 0.279 305 W C 0.789 177.312 176.519 0.008 0.000 1.225 305 W CA 0.468 57.822 57.345 0.015 0.000 1.233 305 W CB -0.880 28.549 29.460 -0.052 0.000 1.122 305 W HN 0.207 nan 8.180 nan 0.000 0.561 306 F N 1.824 121.651 119.950 -0.206 0.000 2.802 306 F HA 0.262 4.788 4.527 -0.002 0.000 0.300 306 F C 2.468 178.209 175.800 -0.098 0.000 1.168 306 F CA 1.128 58.952 58.000 -0.293 0.000 1.433 306 F CB -0.479 38.342 39.000 -0.298 0.000 1.115 306 F HN -0.008 nan 8.300 nan 0.000 0.582 307 G N -2.242 106.603 108.800 0.076 0.000 2.939 307 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.210 307 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.210 307 G C 0.141 175.047 174.900 0.011 0.000 1.160 307 G CA -0.157 44.968 45.100 0.042 0.000 0.770 307 G HN 0.399 nan 8.290 nan 0.000 0.543 308 H N 1.271 120.269 119.070 -0.120 0.000 2.610 308 H HA 0.281 4.836 4.556 -0.002 0.000 0.336 308 H C 0.030 175.240 175.328 -0.197 0.000 1.087 308 H CA -0.818 55.147 56.048 -0.139 0.000 1.405 308 H CB 0.668 30.344 29.762 -0.144 0.000 1.460 308 H HN -0.017 nan 8.280 nan 0.000 0.538 309 E N 4.402 124.620 120.200 0.031 0.000 2.608 309 E HA -0.147 4.201 4.350 -0.002 0.000 0.259 309 E C 1.094 177.718 176.600 0.040 0.000 0.951 309 E CA 0.085 56.502 56.400 0.028 0.000 0.945 309 E CB 0.925 30.622 29.700 -0.005 0.000 0.916 309 E HN 0.588 nan 8.360 nan 0.000 0.477 310 L N 4.531 125.722 121.223 -0.053 0.000 2.043 310 L HA -0.290 4.049 4.340 -0.002 0.000 0.212 310 L C 2.254 179.131 176.870 0.013 0.000 1.075 310 L CA 2.565 57.363 54.840 -0.069 0.000 0.752 310 L CB -0.744 41.297 42.059 -0.030 0.000 0.891 310 L HN 0.614 nan 8.230 nan 0.000 0.432 311 S N -2.575 113.145 115.700 0.034 0.000 2.442 311 S HA -0.143 4.326 4.470 -0.002 0.000 0.236 311 S C 1.540 176.178 174.600 0.063 0.000 1.007 311 S CA 1.318 59.548 58.200 0.050 0.000 0.965 311 S CB -1.015 62.209 63.200 0.039 0.000 0.773 311 S HN 0.702 nan 8.310 nan 0.000 0.504 312 T N -2.487 112.108 114.554 0.067 0.000 3.058 312 T HA 0.370 4.718 4.350 -0.002 0.000 0.278 312 T C 1.287 175.883 174.700 -0.174 0.000 0.974 312 T CA -0.283 61.852 62.100 0.059 0.000 0.893 312 T CB -0.051 68.925 68.868 0.180 0.000 1.138 312 T HN 0.295 nan 8.240 nan 0.000 0.529 313 R N 0.514 120.792 120.500 -0.371 0.000 2.103 313 R HA -0.020 4.319 4.340 -0.002 0.000 0.242 313 R C 0.804 176.674 176.300 -0.716 0.000 1.142 313 R CA 1.715 57.282 56.100 -0.889 0.000 0.960 313 R CB -0.368 29.274 30.300 -1.097 0.000 0.858 313 R HN 0.475 nan 8.270 nan 0.000 0.439 314 F N 0.188 120.042 119.950 -0.159 0.000 2.765 314 F HA 0.211 4.736 4.527 -0.002 0.000 0.302 314 F C 1.719 177.502 175.800 -0.027 0.000 1.111 314 F CA 0.102 58.078 58.000 -0.040 0.000 1.359 314 F CB 0.272 39.251 39.000 -0.035 0.000 1.097 314 F HN -0.117 nan 8.300 nan 0.000 0.577 315 K N 0.379 120.805 120.400 0.043 0.000 2.209 315 K HA -0.087 4.232 4.320 -0.002 0.000 0.204 315 K C 0.800 177.408 176.600 0.013 0.000 1.048 315 K CA 0.802 57.107 56.287 0.031 0.000 0.940 315 K CB -0.164 32.345 32.500 0.014 0.000 0.729 315 K HN 0.203 nan 8.250 nan 0.000 0.451 316 M N 1.763 121.343 119.600 -0.033 0.000 2.249 316 M HA -0.189 4.289 4.480 -0.002 0.000 0.198 316 M C -0.397 175.894 176.300 -0.017 0.000 0.394 316 M CA 0.797 56.080 55.300 -0.029 0.000 0.427 316 M CB -1.589 31.015 32.600 0.007 0.000 1.307 316 M HN 0.283 nan 8.290 nan 0.000 0.924 317 D N -1.365 119.029 120.400 -0.010 0.000 2.349 317 D HA 0.107 4.745 4.640 -0.002 0.000 0.214 317 D C 0.432 176.743 176.300 0.019 0.000 1.063 317 D CA 0.166 54.173 54.000 0.011 0.000 0.847 317 D CB 0.081 40.896 40.800 0.025 0.000 0.933 317 D HN 0.510 nan 8.370 nan 0.000 0.513 318 N N 0.118 118.831 118.700 0.020 0.000 2.741 318 N HA -0.182 4.557 4.740 -0.002 0.000 0.251 318 N C -0.955 174.588 175.510 0.056 0.000 1.112 318 N CA 0.675 53.744 53.050 0.032 0.000 0.750 318 N CB -1.530 36.960 38.487 0.006 0.000 1.119 318 N HN 0.488 nan 8.380 nan 0.000 0.561 319 K N 0.640 121.096 120.400 0.094 0.000 2.357 319 K HA 0.261 4.580 4.320 -0.002 0.000 0.251 319 K C -0.085 176.577 176.600 0.104 0.000 1.069 319 K CA -0.927 55.407 56.287 0.079 0.000 0.994 319 K CB 1.043 33.578 32.500 0.059 0.000 1.411 319 K HN 0.039 nan 8.250 nan 0.000 0.450 320 L N 2.925 124.172 121.223 0.039 0.000 2.540 320 L HA -0.101 4.238 4.340 -0.002 0.000 0.276 320 L C -0.355 176.342 176.870 -0.289 0.000 1.212 320 L CA 1.222 56.017 54.840 -0.075 0.000 0.893 320 L CB 0.163 42.198 42.059 -0.040 0.000 1.138 320 L HN 0.532 nan 8.230 nan 0.000 0.491 321 Q N 5.552 124.927 119.800 -0.709 0.000 2.674 321 Q HA 0.270 4.609 4.340 -0.002 0.000 0.249 321 Q C -1.090 174.670 176.000 -0.400 0.000 1.011 321 Q CA -0.962 54.538 55.803 -0.504 0.000 0.734 321 Q CB 1.492 29.929 28.738 -0.501 0.000 1.201 321 Q HN 0.488 nan 8.270 nan 0.000 0.498 322 L N 2.621 123.715 121.223 -0.215 0.000 2.455 322 L HA 0.207 4.546 4.340 -0.002 0.000 0.272 322 L C -0.332 176.492 176.870 -0.077 0.000 1.174 322 L CA 0.268 55.030 54.840 -0.129 0.000 0.869 322 L CB 0.430 42.433 42.059 -0.093 0.000 1.130 322 L HN 0.483 nan 8.230 nan 0.000 0.474 323 I N 7.477 128.017 120.570 -0.049 0.000 2.533 323 I HA 0.133 4.302 4.170 -0.002 0.000 0.284 323 I C -1.803 174.321 176.117 0.011 0.000 1.109 323 I CA -1.520 59.774 61.300 -0.011 0.000 1.412 323 I CB 0.276 38.278 38.000 0.004 0.000 1.396 323 I HN 0.567 nan 8.210 nan 0.000 0.543 324 P HA 0.201 nan 4.420 nan 0.000 0.269 324 P C 0.420 177.712 177.300 -0.013 0.000 1.209 324 P CA 0.424 63.511 63.100 -0.022 0.000 0.776 324 P CB 0.674 32.322 31.700 -0.087 0.000 0.876 325 G N 0.607 109.410 108.800 0.005 0.000 2.642 325 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.231 325 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.231 325 G C 0.803 175.798 174.900 0.159 0.000 1.338 325 G CA -0.253 44.877 45.100 0.050 0.000 0.883 325 G HN 0.469 nan 8.290 nan 0.000 0.570 326 V N 0.204 120.158 119.914 0.067 0.000 2.594 326 V HA -0.173 3.946 4.120 -0.002 0.000 0.253 326 V C 2.962 179.164 176.094 0.180 0.000 1.069 326 V CA 3.116 65.443 62.300 0.044 0.000 1.082 326 V CB -0.825 30.947 31.823 -0.085 0.000 0.680 326 V HN 0.965 nan 8.190 nan 0.000 0.469 327 C N 0.715 120.095 119.300 0.133 0.000 2.437 327 C HA 0.049 4.508 4.460 -0.002 0.000 0.283 327 C C 2.691 177.766 174.990 0.141 0.000 1.424 327 C CA 0.484 59.577 59.018 0.125 0.000 1.782 327 C CB -1.826 25.962 27.740 0.080 0.000 1.833 327 C HN 0.714 nan 8.230 nan 0.000 0.532 328 G N -0.715 108.182 108.800 0.162 0.000 2.471 328 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.219 328 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.219 328 G C 1.198 176.120 174.900 0.037 0.000 1.125 328 G CA 0.376 45.521 45.100 0.075 0.000 0.775 328 G HN 0.538 nan 8.290 nan 0.000 0.548 329 F N 0.059 120.013 119.950 0.007 0.000 2.743 329 F HA 0.275 4.801 4.527 -0.002 0.000 0.297 329 F C 1.642 177.460 175.800 0.029 0.000 1.131 329 F CA -0.294 57.712 58.000 0.011 0.000 1.426 329 F CB 0.334 39.337 39.000 0.004 0.000 1.116 329 F HN -0.100 nan 8.300 nan 0.000 0.583 330 R N 1.556 122.178 120.500 0.203 0.000 2.370 330 R HA 0.145 4.484 4.340 -0.002 0.000 0.309 330 R C 0.672 177.062 176.300 0.149 0.000 1.059 330 R CA 0.071 56.262 56.100 0.152 0.000 0.981 330 R CB 0.331 30.721 30.300 0.151 0.000 0.972 330 R HN 0.314 nan 8.270 nan 0.000 0.437 331 I N 1.300 121.949 120.570 0.131 0.000 2.810 331 I HA 0.016 4.185 4.170 -0.002 0.000 0.262 331 I C 0.360 176.603 176.117 0.210 0.000 1.131 331 I CA 0.461 61.850 61.300 0.149 0.000 1.453 331 I CB 0.405 38.468 38.000 0.105 0.000 1.161 331 I HN 0.463 nan 8.210 nan 0.000 0.444 332 S N 0.303 116.058 115.700 0.091 0.000 2.638 332 S HA 0.301 4.770 4.470 -0.002 0.000 0.302 332 S C -0.612 173.679 174.600 -0.517 0.000 1.096 332 S CA -0.754 57.443 58.200 -0.005 0.000 0.953 332 S CB 1.559 64.768 63.200 0.015 0.000 1.107 332 S HN 0.361 nan 8.310 nan 0.000 0.503 333 N N 1.612 119.789 118.700 -0.870 0.000 2.458 333 N HA 0.222 4.961 4.740 -0.002 0.000 0.258 333 N C -2.608 172.567 175.510 -0.559 0.000 1.219 333 N CA -0.747 51.463 53.050 -1.400 0.000 0.902 333 N CB -0.111 37.880 38.487 -0.827 0.000 1.076 333 N HN 0.208 nan 8.380 nan 0.000 0.455 334 P HA 0.206 nan 4.420 nan 0.000 0.279 334 P C -2.586 174.642 177.300 -0.120 0.000 1.239 334 P CA -1.505 61.497 63.100 -0.165 0.000 0.789 334 P CB 0.397 32.060 31.700 -0.061 0.000 0.933 335 P HA 0.083 nan 4.420 nan 0.000 0.274 335 P C 0.927 178.170 177.300 -0.095 0.000 1.291 335 P CA -0.252 62.781 63.100 -0.110 0.000 0.815 335 P CB 0.421 32.079 31.700 -0.070 0.000 0.897 336 I N 4.947 125.410 120.570 -0.178 0.000 2.208 336 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 336 I C 1.957 178.044 176.117 -0.051 0.000 1.097 336 I CA 1.529 62.750 61.300 -0.132 0.000 1.363 336 I CB -0.461 37.320 38.000 -0.365 0.000 1.051 336 I HN 0.250 nan 8.210 nan 0.000 0.413 337 L N -0.653 120.518 121.223 -0.087 0.000 2.131 337 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 337 L C 2.465 179.365 176.870 0.050 0.000 1.092 337 L CA 1.137 55.976 54.840 -0.002 0.000 0.759 337 L CB -0.666 41.385 42.059 -0.012 0.000 0.903 337 L HN 0.301 nan 8.230 nan 0.000 0.435 338 L N -1.225 120.018 121.223 0.034 0.000 2.072 338 L HA -0.131 4.208 4.340 -0.002 0.000 0.205 338 L C 2.577 179.507 176.870 0.101 0.000 1.079 338 L CA 0.552 55.432 54.840 0.067 0.000 0.752 338 L CB -0.532 41.555 42.059 0.046 0.000 0.906 338 L HN 0.042 nan 8.230 nan 0.000 0.436 339 V N -0.373 119.594 119.914 0.088 0.000 2.324 339 V HA -0.367 3.752 4.120 -0.002 0.000 0.250 339 V C 2.707 178.922 176.094 0.201 0.000 1.060 339 V CA 2.000 64.373 62.300 0.123 0.000 1.042 339 V CB -0.588 31.293 31.823 0.097 0.000 0.650 339 V HN 0.556 nan 8.190 nan 0.000 0.450 340 C N 0.580 120.001 119.300 0.200 0.000 2.393 340 C HA -0.183 4.276 4.460 -0.002 0.000 0.276 340 C C 3.275 178.456 174.990 0.317 0.000 1.215 340 C CA 1.765 60.953 59.018 0.283 0.000 1.743 340 C CB -1.180 26.694 27.740 0.224 0.000 2.044 340 C HN 0.795 nan 8.230 nan 0.000 0.464 341 S N 0.859 116.688 115.700 0.215 0.000 2.368 341 S HA -0.147 4.322 4.470 -0.002 0.000 0.224 341 S C 1.762 176.478 174.600 0.194 0.000 1.029 341 S CA 1.440 59.745 58.200 0.176 0.000 0.988 341 S CB -0.766 62.519 63.200 0.141 0.000 0.838 341 S HN 0.449 nan 8.310 nan 0.000 0.462 342 L N 1.995 123.346 121.223 0.213 0.000 2.046 342 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 342 L C 2.439 179.482 176.870 0.290 0.000 1.077 342 L CA 2.275 57.248 54.840 0.223 0.000 0.747 342 L CB -1.206 40.968 42.059 0.191 0.000 0.896 342 L HN 0.580 nan 8.230 nan 0.000 0.432 343 H N -0.932 118.271 119.070 0.221 0.000 2.319 343 H HA -0.189 4.365 4.556 -0.002 0.000 0.299 343 H C 2.061 177.580 175.328 0.318 0.000 1.092 343 H CA 1.100 57.320 56.048 0.288 0.000 1.302 343 H CB 0.231 30.188 29.762 0.325 0.000 1.373 343 H HN 0.511 nan 8.280 nan 0.000 0.497 344 A N 0.048 122.984 122.820 0.195 0.000 1.917 344 A HA -0.235 4.083 4.320 -0.002 0.000 0.219 344 A C 2.621 180.154 177.584 -0.085 0.000 1.182 344 A CA 2.008 53.856 52.037 -0.315 0.000 0.633 344 A CB -1.050 17.671 19.000 -0.465 0.000 0.819 344 A HN 0.534 nan 8.150 nan 0.000 0.448 345 S N -0.519 115.239 115.700 0.096 0.000 2.355 345 S HA -0.065 4.404 4.470 -0.002 0.000 0.222 345 S C 1.920 176.719 174.600 0.332 0.000 1.031 345 S CA 1.367 59.698 58.200 0.219 0.000 0.993 345 S CB -0.480 62.911 63.200 0.319 0.000 0.859 345 S HN 0.487 nan 8.310 nan 0.000 0.453 346 L N 1.198 122.608 121.223 0.311 0.000 2.201 346 L HA -0.005 4.334 4.340 -0.002 0.000 0.212 346 L C 2.765 179.804 176.870 0.283 0.000 1.105 346 L CA 0.931 55.955 54.840 0.306 0.000 0.775 346 L CB -0.539 41.655 42.059 0.225 0.000 0.913 346 L HN 0.311 nan 8.230 nan 0.000 0.440 347 E N 0.521 120.873 120.200 0.253 0.000 2.110 347 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 347 E C 2.264 178.947 176.600 0.137 0.000 0.988 347 E CA 1.224 57.739 56.400 0.191 0.000 0.804 347 E CB -0.087 29.698 29.700 0.142 0.000 0.745 347 E HN 0.555 nan 8.360 nan 0.000 0.458 348 I N 0.030 120.656 120.570 0.094 0.000 2.202 348 I HA -0.243 3.925 4.170 -0.002 0.000 0.242 348 I C 2.207 178.256 176.117 -0.112 0.000 1.091 348 I CA 0.937 62.242 61.300 0.007 0.000 1.368 348 I CB -0.334 37.620 38.000 -0.076 0.000 1.058 348 I HN -0.035 nan 8.210 nan 0.000 0.410 349 F N 1.330 121.248 119.950 -0.053 0.000 2.161 349 F HA -0.260 4.266 4.527 -0.002 0.000 0.300 349 F C 2.590 178.342 175.800 -0.080 0.000 1.089 349 F CA 1.719 59.661 58.000 -0.098 0.000 1.282 349 F CB -0.407 38.563 39.000 -0.051 0.000 1.010 349 F HN -0.033 nan 8.300 nan 0.000 0.485 350 K N -0.148 120.354 120.400 0.170 0.000 2.063 350 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 350 K C 2.089 178.744 176.600 0.092 0.000 1.048 350 K CA 1.440 57.797 56.287 0.117 0.000 0.928 350 K CB -0.048 32.530 32.500 0.130 0.000 0.713 350 K HN 0.175 nan 8.250 nan 0.000 0.442 351 Q N -0.171 119.693 119.800 0.107 0.000 2.123 351 Q HA -0.045 4.294 4.340 -0.002 0.000 0.199 351 Q C 2.078 178.177 176.000 0.165 0.000 0.966 351 Q CA 1.461 57.383 55.803 0.199 0.000 0.845 351 Q CB -0.176 28.791 28.738 0.383 0.000 0.907 351 Q HN 0.428 nan 8.270 nan 0.000 0.439 352 A N 1.016 123.723 122.820 -0.189 0.000 1.897 352 A HA -0.005 4.314 4.320 -0.002 0.000 0.215 352 A C 0.706 178.215 177.584 -0.125 0.000 1.181 352 A CA 1.722 53.514 52.037 -0.409 0.000 0.620 352 A CB -0.672 17.730 19.000 -0.996 0.000 0.821 352 A HN 0.550 nan 8.150 nan 0.000 0.443 353 T N -4.588 109.925 114.554 -0.069 0.000 0.542 353 T HA -0.165 4.184 4.350 -0.002 0.000 0.774 353 T C 0.348 175.035 174.700 -0.021 0.000 0.992 353 T CA 0.531 62.625 62.100 -0.011 0.000 4.076 353 T CB -1.211 67.662 68.868 0.009 0.000 2.303 353 T HN 0.293 nan 8.240 nan 0.000 0.398 354 M N 1.988 121.586 119.600 -0.003 0.000 2.213 354 M HA -0.027 4.452 4.480 -0.002 0.000 0.263 354 M C 2.315 178.588 176.300 -0.045 0.000 1.062 354 M CA 2.349 57.630 55.300 -0.030 0.000 1.105 354 M CB -1.263 31.275 32.600 -0.104 0.000 1.385 354 M HN 0.883 nan 8.290 nan 0.000 0.417 355 K N 0.046 120.430 120.400 -0.027 0.000 2.009 355 K HA -0.141 4.178 4.320 -0.002 0.000 0.210 355 K C 1.899 178.497 176.600 -0.003 0.000 1.049 355 K CA 1.776 58.062 56.287 -0.003 0.000 0.929 355 K CB -0.038 32.473 32.500 0.019 0.000 0.714 355 K HN 0.240 nan 8.250 nan 0.000 0.440 356 A N 1.051 123.868 122.820 -0.004 0.000 1.930 356 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 356 A C 2.124 179.694 177.584 -0.023 0.000 1.175 356 A CA 1.039 53.078 52.037 0.003 0.000 0.627 356 A CB -0.456 18.557 19.000 0.022 0.000 0.815 356 A HN 0.317 nan 8.150 nan 0.000 0.443 357 L N -1.067 120.118 121.223 -0.064 0.000 2.056 357 L HA -0.154 4.184 4.340 -0.002 0.000 0.207 357 L C 2.731 179.554 176.870 -0.079 0.000 1.078 357 L CA 1.636 56.416 54.840 -0.099 0.000 0.749 357 L CB -0.378 41.599 42.059 -0.136 0.000 0.901 357 L HN 0.380 nan 8.230 nan 0.000 0.433 358 R N 0.857 121.319 120.500 -0.064 0.000 2.096 358 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 358 R C 2.166 178.449 176.300 -0.027 0.000 1.127 358 R CA 1.622 57.686 56.100 -0.060 0.000 0.968 358 R CB -0.325 29.943 30.300 -0.053 0.000 0.861 358 R HN 0.159 nan 8.270 nan 0.000 0.440 359 K N 0.359 120.755 120.400 -0.006 0.000 2.032 359 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 359 K C 2.013 178.635 176.600 0.037 0.000 1.048 359 K CA 1.993 58.291 56.287 0.019 0.000 0.927 359 K CB -0.165 32.350 32.500 0.026 0.000 0.712 359 K HN 0.166 nan 8.250 nan 0.000 0.441 360 K N 0.104 120.522 120.400 0.031 0.000 2.057 360 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 360 K C 2.207 178.812 176.600 0.009 0.000 1.049 360 K CA 1.686 58.011 56.287 0.064 0.000 0.931 360 K CB -0.243 32.278 32.500 0.035 0.000 0.714 360 K HN 0.083 nan 8.250 nan 0.000 0.440 361 S N 0.149 115.817 115.700 -0.053 0.000 2.365 361 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 361 S C 1.940 176.515 174.600 -0.041 0.000 1.039 361 S CA 1.579 59.727 58.200 -0.088 0.000 1.033 361 S CB -0.326 62.807 63.200 -0.111 0.000 0.887 361 S HN 0.237 nan 8.310 nan 0.000 0.447 362 V N 1.649 121.559 119.914 -0.006 0.000 2.287 362 V HA -0.141 3.978 4.120 -0.002 0.000 0.248 362 V C 2.464 178.598 176.094 0.066 0.000 1.053 362 V CA 1.951 64.263 62.300 0.020 0.000 1.027 362 V CB -0.717 31.120 31.823 0.023 0.000 0.646 362 V HN 0.496 nan 8.190 nan 0.000 0.447 363 L N -0.797 120.495 121.223 0.114 0.000 2.093 363 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 363 L C 2.079 179.158 176.870 0.348 0.000 1.085 363 L CA 1.720 56.693 54.840 0.220 0.000 0.755 363 L CB -0.553 41.662 42.059 0.260 0.000 0.904 363 L HN 0.290 nan 8.230 nan 0.000 0.435 364 L N -1.351 119.967 121.223 0.158 0.000 2.023 364 L HA -0.119 4.220 4.340 -0.002 0.000 0.205 364 L C 2.291 179.173 176.870 0.019 0.000 1.073 364 L CA 2.249 57.037 54.840 -0.086 0.000 0.745 364 L CB -0.996 40.782 42.059 -0.467 0.000 0.900 364 L HN 0.231 nan 8.230 nan 0.000 0.435 365 T N -0.559 113.971 114.554 -0.041 0.000 2.867 365 T HA -0.072 4.277 4.350 -0.002 0.000 0.268 365 T C 1.646 176.370 174.700 0.039 0.000 1.057 365 T CA 1.084 63.151 62.100 -0.054 0.000 1.136 365 T CB -0.739 68.077 68.868 -0.086 0.000 0.874 365 T HN 0.591 nan 8.240 nan 0.000 0.466 366 G N -0.090 108.769 108.800 0.100 0.000 2.408 366 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 366 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 366 G C 1.361 176.410 174.900 0.248 0.000 1.150 366 G CA 0.510 45.696 45.100 0.143 0.000 0.776 366 G HN 0.523 nan 8.290 nan 0.000 0.542 367 Y N 0.830 121.233 120.300 0.172 0.000 2.200 367 Y HA 0.009 4.557 4.550 -0.002 0.000 0.290 367 Y C 2.418 178.472 175.900 0.256 0.000 1.137 367 Y CA 1.111 59.358 58.100 0.245 0.000 1.163 367 Y CB -0.451 38.218 38.460 0.348 0.000 0.988 367 Y HN 0.121 nan 8.280 nan 0.000 0.518 368 L N 1.073 122.341 121.223 0.075 0.000 1.989 368 L HA -0.215 4.123 4.340 -0.002 0.000 0.211 368 L C 2.405 179.293 176.870 0.030 0.000 1.071 368 L CA 2.584 57.412 54.840 -0.019 0.000 0.749 368 L CB -1.216 40.801 42.059 -0.070 0.000 0.890 368 L HN 0.461 nan 8.230 nan 0.000 0.431 369 E N -1.812 118.423 120.200 0.059 0.000 2.085 369 E HA -0.328 4.021 4.350 -0.002 0.000 0.194 369 E C 2.278 178.935 176.600 0.094 0.000 0.994 369 E CA 1.643 58.084 56.400 0.068 0.000 0.801 369 E CB -0.480 29.258 29.700 0.063 0.000 0.743 369 E HN 0.643 nan 8.360 nan 0.000 0.453 370 Y N 1.171 121.494 120.300 0.039 0.000 2.128 370 Y HA -0.230 4.319 4.550 -0.002 0.000 0.284 370 Y C 1.987 177.921 175.900 0.057 0.000 1.154 370 Y CA 1.892 60.028 58.100 0.061 0.000 1.149 370 Y CB -0.283 38.234 38.460 0.095 0.000 0.976 370 Y HN 0.035 nan 8.280 nan 0.000 0.505 371 L N -0.461 120.748 121.223 -0.023 0.000 2.046 371 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 371 L C 2.465 179.316 176.870 -0.031 0.000 1.077 371 L CA 1.507 56.295 54.840 -0.087 0.000 0.747 371 L CB -0.608 41.386 42.059 -0.109 0.000 0.896 371 L HN 0.296 nan 8.230 nan 0.000 0.432 372 I N -0.067 120.525 120.570 0.037 0.000 2.127 372 I HA -0.342 3.827 4.170 -0.002 0.000 0.241 372 I C 2.574 178.741 176.117 0.083 0.000 1.075 372 I CA 1.595 62.965 61.300 0.117 0.000 1.334 372 I CB -0.302 37.780 38.000 0.137 0.000 1.040 372 I HN 0.211 nan 8.210 nan 0.000 0.405 373 K N -0.658 119.742 120.400 0.000 0.000 2.148 373 K HA -0.203 4.116 4.320 -0.002 0.000 0.204 373 K C 2.210 178.752 176.600 -0.097 0.000 1.050 373 K CA 0.986 57.255 56.287 -0.031 0.000 0.942 373 K CB -0.358 32.119 32.500 -0.038 0.000 0.724 373 K HN 0.448 nan 8.250 nan 0.000 0.446 374 H N 1.612 120.503 119.070 -0.299 0.000 2.326 374 H HA -0.050 4.505 4.556 -0.002 0.000 0.301 374 H C 1.462 176.659 175.328 -0.220 0.000 1.081 374 H CA 1.477 57.338 56.048 -0.312 0.000 1.334 374 H CB 0.341 29.808 29.762 -0.493 0.000 1.385 374 H HN 0.147 nan 8.280 nan 0.000 0.504 375 N N -0.074 118.580 118.700 -0.076 0.000 2.216 375 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 375 N C -0.181 174.919 175.510 -0.682 0.000 1.017 375 N CA 0.938 53.792 53.050 -0.326 0.000 0.861 375 N CB 0.034 38.371 38.487 -0.250 0.000 0.986 375 N HN 0.376 nan 8.380 nan 0.000 0.428 376 Y N -1.055 119.224 120.300 -0.035 0.000 2.592 376 Y HA 0.435 4.984 4.550 -0.002 0.000 0.354 376 Y C 0.667 176.546 175.900 -0.035 0.000 1.063 376 Y CA -0.875 57.211 58.100 -0.024 0.000 1.205 376 Y CB 1.147 39.618 38.460 0.018 0.000 1.106 376 Y HN -0.122 nan 8.280 nan 0.000 0.649 377 G N 1.994 110.804 108.800 0.017 0.000 4.178 377 G HA2 0.224 4.183 3.960 -0.002 0.000 0.287 377 G HA3 0.224 4.183 3.960 -0.002 0.000 0.287 377 G C -0.018 174.885 174.900 0.005 0.000 1.293 377 G CA -0.256 44.841 45.100 -0.005 0.000 1.393 377 G HN 0.316 nan 8.290 nan 0.000 0.623 388 V N 3.250 123.182 119.914 0.029 0.000 2.444 388 V HA 0.651 4.770 4.120 -0.002 0.000 0.294 388 V C -0.940 175.099 176.094 -0.092 0.000 1.022 388 V CA -0.396 61.882 62.300 -0.037 0.000 0.850 388 V CB 1.423 33.285 31.823 0.065 0.000 0.992 388 V HN 0.629 nan 8.190 nan 0.000 0.426 389 N N 4.226 122.803 118.700 -0.205 0.000 2.399 389 N HA 0.616 5.354 4.740 -0.002 0.000 0.280 389 N C -0.868 174.525 175.510 -0.194 0.000 1.008 389 N CA -0.448 52.508 53.050 -0.156 0.000 0.894 389 N CB 2.082 40.489 38.487 -0.133 0.000 1.273 389 N HN 0.588 nan 8.380 nan 0.000 0.486 390 I N 3.012 123.506 120.570 -0.126 0.000 2.301 390 I HA 0.194 4.363 4.170 -0.002 0.000 0.292 390 I C 0.998 177.051 176.117 -0.106 0.000 1.046 390 I CA -0.210 61.018 61.300 -0.119 0.000 1.282 390 I CB 0.671 38.628 38.000 -0.072 0.000 1.409 390 I HN 0.599 nan 8.210 nan 0.000 0.484 391 I N 3.556 124.047 120.570 -0.132 0.000 2.406 391 I HA -0.082 4.087 4.170 -0.002 0.000 0.249 391 I C 1.123 177.183 176.117 -0.095 0.000 1.122 391 I CA 0.638 61.871 61.300 -0.113 0.000 1.431 391 I CB -0.154 37.761 38.000 -0.143 0.000 1.087 391 I HN 0.538 nan 8.210 nan 0.000 0.424 392 T N 3.698 118.188 114.554 -0.107 0.000 2.933 392 T HA 0.043 4.392 4.350 -0.002 0.000 0.306 392 T C -2.149 172.517 174.700 -0.058 0.000 1.045 392 T CA -0.664 61.381 62.100 -0.092 0.000 1.143 392 T CB 0.073 68.884 68.868 -0.096 0.000 1.003 392 T HN -0.018 nan 8.240 nan 0.000 0.540 393 P HA 0.037 nan 4.420 nan 0.000 0.266 393 P C 0.680 177.985 177.300 0.008 0.000 1.193 393 P CA -0.070 63.020 63.100 -0.018 0.000 0.770 393 P CB 0.460 32.146 31.700 -0.023 0.000 0.836 394 S N 1.057 116.773 115.700 0.027 0.000 2.446 394 S HA -0.083 4.386 4.470 -0.002 0.000 0.225 394 S C 0.907 175.536 174.600 0.048 0.000 1.016 394 S CA 0.310 58.527 58.200 0.029 0.000 0.943 394 S CB -0.702 62.511 63.200 0.022 0.000 0.786 394 S HN 0.528 nan 8.310 nan 0.000 0.508 395 H N 3.089 122.154 119.070 -0.009 0.000 3.004 395 H HA 0.130 4.685 4.556 -0.002 0.000 0.316 395 H C 1.764 177.091 175.328 -0.000 0.000 1.014 395 H CA 0.790 56.836 56.048 -0.005 0.000 1.454 395 H CB 1.491 31.245 29.762 -0.014 0.000 1.472 395 H HN 0.207 nan 8.280 nan 0.000 0.571 396 V N 2.957 122.842 119.914 -0.049 0.000 2.469 396 V HA -0.163 3.956 4.120 -0.002 0.000 0.251 396 V C 1.558 177.746 176.094 0.156 0.000 1.064 396 V CA 1.668 63.989 62.300 0.034 0.000 1.066 396 V CB -0.161 31.642 31.823 -0.033 0.000 0.667 396 V HN 0.567 nan 8.190 nan 0.000 0.461 397 E N 0.476 120.898 120.200 0.369 0.000 2.481 397 E HA 0.016 4.365 4.350 -0.002 0.000 0.195 397 E C 1.599 178.295 176.600 0.160 0.000 1.047 397 E CA 0.585 57.138 56.400 0.255 0.000 0.867 397 E CB 0.145 29.980 29.700 0.226 0.000 0.858 397 E HN 0.827 nan 8.360 nan 0.000 0.513 398 E N 1.052 121.337 120.200 0.142 0.000 2.501 398 E HA 0.050 4.399 4.350 -0.002 0.000 0.200 398 E C 0.531 177.158 176.600 0.045 0.000 1.016 398 E CA -0.130 56.283 56.400 0.021 0.000 0.921 398 E CB 0.545 30.225 29.700 -0.034 0.000 1.034 398 E HN 0.009 nan 8.360 nan 0.000 0.468 399 R N -0.707 119.846 120.500 0.089 0.000 2.734 399 R HA 0.539 4.877 4.340 -0.002 0.000 0.271 399 R C -0.274 176.019 176.300 -0.011 0.000 1.021 399 R CA -0.596 55.524 56.100 0.034 0.000 0.893 399 R CB 0.420 30.713 30.300 -0.012 0.000 1.244 399 R HN -0.005 nan 8.270 nan 0.000 0.464 400 G N -0.125 108.629 108.800 -0.077 0.000 3.019 400 G HA2 0.278 4.237 3.960 -0.002 0.000 0.152 400 G HA3 0.278 4.237 3.960 -0.002 0.000 0.152 400 G C 0.524 175.359 174.900 -0.107 0.000 1.320 400 G CA 0.073 45.085 45.100 -0.148 0.000 1.013 400 G HN 0.630 nan 8.290 nan 0.000 0.593 401 C N -0.255 118.979 119.300 -0.109 0.000 2.425 401 C HA 0.068 4.527 4.460 -0.002 0.000 0.277 401 C C 1.533 176.473 174.990 -0.082 0.000 1.280 401 C CA 0.450 59.424 59.018 -0.074 0.000 1.744 401 C CB -0.924 26.841 27.740 0.042 0.000 1.989 401 C HN 0.597 nan 8.230 nan 0.000 0.491 402 Q N 0.850 120.635 119.800 -0.025 0.000 2.304 402 Q HA 0.447 4.786 4.340 -0.002 0.000 0.260 402 Q C -1.167 174.770 176.000 -0.104 0.000 0.965 402 Q CA 0.188 55.954 55.803 -0.061 0.000 0.898 402 Q CB 0.428 29.162 28.738 -0.006 0.000 1.196 402 Q HN 0.566 nan 8.270 nan 0.000 0.402 403 L N 3.103 124.243 121.223 -0.138 0.000 2.329 403 L HA 0.466 4.805 4.340 -0.002 0.000 0.279 403 L C -0.327 176.455 176.870 -0.146 0.000 1.014 403 L CA -0.779 53.982 54.840 -0.131 0.000 0.814 403 L CB 2.144 44.131 42.059 -0.120 0.000 1.257 403 L HN 0.609 nan 8.230 nan 0.000 0.424 404 T N 4.103 118.555 114.554 -0.170 0.000 2.767 404 T HA 0.670 5.019 4.350 -0.002 0.000 0.284 404 T C -0.233 174.337 174.700 -0.216 0.000 0.973 404 T CA -0.189 61.781 62.100 -0.218 0.000 0.996 404 T CB 0.897 69.590 68.868 -0.293 0.000 0.927 404 T HN 0.269 nan 8.240 nan 0.000 0.456 405 I N 2.970 123.394 120.570 -0.243 0.000 2.582 405 I HA 0.461 4.629 4.170 -0.002 0.000 0.292 405 I C 0.379 176.160 176.117 -0.560 0.000 1.066 405 I CA -0.933 60.145 61.300 -0.370 0.000 1.053 405 I CB 2.451 40.247 38.000 -0.339 0.000 1.241 405 I HN 0.604 nan 8.210 nan 0.000 0.421 406 T N 1.388 115.570 114.554 -0.620 0.000 2.918 406 T HA 0.767 5.116 4.350 -0.002 0.000 0.286 406 T C -0.818 173.422 174.700 -0.767 0.000 1.026 406 T CA -0.630 61.136 62.100 -0.555 0.000 1.031 406 T CB 1.516 70.229 68.868 -0.258 0.000 1.046 406 T HN 0.202 nan 8.240 nan 0.000 0.479 407 F N 0.180 120.100 119.950 -0.050 0.000 2.551 407 F HA 0.557 5.082 4.527 -0.002 0.000 0.316 407 F C 0.414 176.181 175.800 -0.054 0.000 1.089 407 F CA -1.097 56.864 58.000 -0.066 0.000 0.915 407 F CB 2.521 41.473 39.000 -0.080 0.000 1.186 407 F HN 0.539 nan 8.300 nan 0.000 0.456 408 S N 2.117 117.889 115.700 0.120 0.000 2.790 408 S HA 0.459 4.928 4.470 -0.002 0.000 0.202 408 S C -0.648 173.979 174.600 0.045 0.000 1.383 408 S CA -0.568 57.668 58.200 0.060 0.000 1.026 408 S CB 0.009 63.225 63.200 0.028 0.000 1.253 408 S HN 0.435 nan 8.310 nan 0.000 0.489 409 V N 1.020 120.960 119.914 0.043 0.000 2.454 409 V HA 0.389 4.508 4.120 -0.002 0.000 0.267 409 V C -2.574 173.519 176.094 -0.001 0.000 0.993 409 V CA -2.040 60.259 62.300 -0.001 0.000 0.836 409 V CB 0.923 32.715 31.823 -0.052 0.000 1.055 409 V HN 0.161 nan 8.190 nan 0.000 0.452 410 P HA -0.126 nan 4.420 nan 0.000 0.218 410 P C 1.174 178.472 177.300 -0.003 0.000 1.146 410 P CA 1.728 64.831 63.100 0.004 0.000 0.813 410 P CB 0.094 31.796 31.700 0.003 0.000 0.778 411 N N -1.895 116.797 118.700 -0.013 0.000 2.299 411 N HA -0.004 4.734 4.740 -0.002 0.000 0.187 411 N C 0.255 175.749 175.510 -0.027 0.000 1.099 411 N CA 0.560 53.600 53.050 -0.017 0.000 0.867 411 N CB -0.017 38.459 38.487 -0.019 0.000 0.974 411 N HN -0.021 nan 8.380 nan 0.000 0.477 412 K N 1.089 121.467 120.400 -0.037 0.000 2.376 412 K HA 0.136 4.455 4.320 -0.002 0.000 0.257 412 K C -1.348 175.226 176.600 -0.044 0.000 0.939 412 K CA -0.455 55.798 56.287 -0.058 0.000 0.809 412 K CB 1.995 34.433 32.500 -0.104 0.000 1.121 412 K HN 0.020 nan 8.250 nan 0.000 0.425 413 D N 4.128 124.513 120.400 -0.025 0.000 2.422 413 D HA 0.045 4.684 4.640 -0.002 0.000 0.227 413 D C 1.040 177.328 176.300 -0.020 0.000 1.190 413 D CA -0.136 53.873 54.000 0.014 0.000 0.905 413 D CB 0.870 41.700 40.800 0.050 0.000 1.034 413 D HN 0.115 nan 8.370 nan 0.000 0.507 414 V N 4.751 124.624 119.914 -0.067 0.000 2.287 414 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 414 V C 2.156 178.213 176.094 -0.062 0.000 1.053 414 V CA 1.410 63.587 62.300 -0.204 0.000 1.027 414 V CB -0.811 30.674 31.823 -0.562 0.000 0.646 414 V HN 0.568 nan 8.190 nan 0.000 0.447 415 F N 0.959 120.883 119.950 -0.044 0.000 2.065 415 F HA -0.285 4.241 4.527 -0.002 0.000 0.298 415 F C 2.594 178.387 175.800 -0.012 0.000 1.112 415 F CA 2.278 60.283 58.000 0.008 0.000 1.212 415 F CB -0.421 38.604 39.000 0.041 0.000 0.975 415 F HN 0.142 nan 8.300 nan 0.000 0.476 416 Q N -0.250 119.550 119.800 -0.001 0.000 2.096 416 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 416 Q C 2.126 178.022 176.000 -0.174 0.000 0.982 416 Q CA 1.690 57.431 55.803 -0.103 0.000 0.850 416 Q CB -0.273 28.483 28.738 0.029 0.000 0.901 416 Q HN 0.465 nan 8.270 nan 0.000 0.422 417 E N 0.531 120.646 120.200 -0.142 0.000 2.106 417 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 417 E C 2.084 178.574 176.600 -0.183 0.000 0.984 417 E CA 0.689 56.999 56.400 -0.149 0.000 0.806 417 E CB -0.068 29.543 29.700 -0.148 0.000 0.750 417 E HN 0.380 nan 8.360 nan 0.000 0.458 418 L N 0.963 122.055 121.223 -0.219 0.000 2.027 418 L HA -0.171 4.167 4.340 -0.002 0.000 0.206 418 L C 2.664 179.395 176.870 -0.232 0.000 1.074 418 L CA 1.567 56.284 54.840 -0.205 0.000 0.745 418 L CB -0.459 41.517 42.059 -0.138 0.000 0.898 418 L HN 0.185 nan 8.230 nan 0.000 0.433 419 E N 0.544 120.518 120.200 -0.376 0.000 2.150 419 E HA -0.257 4.092 4.350 -0.002 0.000 0.193 419 E C 1.987 178.469 176.600 -0.198 0.000 0.985 419 E CA 1.042 57.234 56.400 -0.346 0.000 0.814 419 E CB -0.119 29.245 29.700 -0.559 0.000 0.752 419 E HN 0.345 nan 8.360 nan 0.000 0.466 420 K N 0.266 120.561 120.400 -0.175 0.000 2.280 420 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 420 K C 1.703 178.248 176.600 -0.091 0.000 1.047 420 K CA 1.158 57.378 56.287 -0.111 0.000 0.942 420 K CB 0.078 32.520 32.500 -0.098 0.000 0.739 420 K HN 0.065 nan 8.250 nan 0.000 0.457 421 R N -1.106 119.331 120.500 -0.105 0.000 2.468 421 R HA 0.113 4.452 4.340 -0.002 0.000 0.280 421 R C 0.386 176.642 176.300 -0.073 0.000 0.963 421 R CA 0.422 56.471 56.100 -0.085 0.000 1.083 421 R CB 1.125 31.367 30.300 -0.097 0.000 1.200 421 R HN 0.281 nan 8.270 nan 0.000 0.541 422 G N 0.645 109.400 108.800 -0.075 0.000 2.132 422 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.234 422 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.234 422 G C -0.026 174.834 174.900 -0.066 0.000 0.989 422 G CA -0.190 44.878 45.100 -0.053 0.000 0.676 422 G HN 0.128 nan 8.290 nan 0.000 0.522 423 V N 1.194 121.054 119.914 -0.089 0.000 2.408 423 V HA 0.473 4.592 4.120 -0.002 0.000 0.267 423 V C 0.719 176.751 176.094 -0.103 0.000 1.047 423 V CA -0.536 61.708 62.300 -0.093 0.000 0.937 423 V CB 1.653 33.478 31.823 0.004 0.000 0.999 423 V HN 0.286 nan 8.190 nan 0.000 0.472 424 V N 5.922 125.763 119.914 -0.121 0.000 2.333 424 V HA 0.548 4.667 4.120 -0.002 0.000 0.274 424 V C 0.227 176.245 176.094 -0.127 0.000 1.028 424 V CA -0.292 61.931 62.300 -0.129 0.000 0.851 424 V CB 0.667 32.388 31.823 -0.170 0.000 1.000 424 V HN 1.152 nan 8.190 nan 0.000 0.456 425 C N 1.915 121.231 119.300 0.027 0.000 3.292 425 C HA 0.780 5.238 4.460 -0.002 0.000 0.369 425 C C -0.859 174.303 174.990 0.287 0.000 1.664 425 C CA -0.857 58.238 59.018 0.128 0.000 1.204 425 C CB 1.494 29.355 27.740 0.201 0.000 1.978 425 C HN 0.644 nan 8.230 nan 0.000 0.435 426 D N 0.481 121.009 120.400 0.214 0.000 2.181 426 D HA 0.597 5.236 4.640 -0.002 0.000 0.248 426 D C -0.742 175.538 176.300 -0.033 0.000 1.020 426 D CA -0.046 54.026 54.000 0.121 0.000 0.891 426 D CB 1.386 42.217 40.800 0.053 0.000 1.187 426 D HN 0.697 nan 8.370 nan 0.000 0.443 427 K N 1.551 121.685 120.400 -0.444 0.000 2.205 427 K HA 0.335 4.653 4.320 -0.002 0.000 0.279 427 K C -0.816 175.607 176.600 -0.295 0.000 1.027 427 K CA -0.492 55.396 56.287 -0.667 0.000 0.932 427 K CB 0.813 32.590 32.500 -1.204 0.000 1.032 427 K HN 0.342 nan 8.250 nan 0.000 0.466 428 R N 4.115 124.484 120.500 -0.218 0.000 2.409 428 R HA 0.291 4.630 4.340 -0.002 0.000 0.313 428 R C -0.930 175.313 176.300 -0.096 0.000 0.953 428 R CA -0.493 55.482 56.100 -0.207 0.000 0.849 428 R CB 0.493 30.585 30.300 -0.346 0.000 1.171 428 R HN 0.864 nan 8.270 nan 0.000 0.458 429 N N 4.691 123.375 118.700 -0.026 0.000 2.508 429 N HA 0.095 4.834 4.740 -0.002 0.000 0.264 429 N C -1.409 174.109 175.510 0.014 0.000 1.216 429 N CA -1.100 51.951 53.050 0.002 0.000 0.943 429 N CB 0.911 39.409 38.487 0.018 0.000 1.113 429 N HN 0.472 nan 8.380 nan 0.000 0.447 430 P HA -0.062 nan 4.420 nan 0.000 0.218 430 P C -0.382 176.936 177.300 0.030 0.000 1.152 430 P CA 1.417 64.527 63.100 0.017 0.000 0.826 430 P CB 0.311 32.022 31.700 0.018 0.000 0.790 431 N N -0.239 118.489 118.700 0.046 0.000 2.710 431 N HA 0.434 5.172 4.740 -0.002 0.000 0.244 431 N C -1.009 174.608 175.510 0.177 0.000 1.321 431 N CA -0.130 52.987 53.050 0.112 0.000 0.758 431 N CB 0.827 39.386 38.487 0.119 0.000 1.284 431 N HN 0.113 nan 8.380 nan 0.000 0.530 432 G N 0.627 109.517 108.800 0.150 0.000 2.608 432 G HA2 0.552 4.511 3.960 -0.002 0.000 0.291 432 G HA3 0.552 4.511 3.960 -0.002 0.000 0.291 432 G C -1.175 173.810 174.900 0.142 0.000 1.425 432 G CA -0.768 44.405 45.100 0.121 0.000 0.787 432 G HN 0.325 nan 8.290 nan 0.000 0.484 433 I N -1.870 118.783 120.570 0.137 0.000 2.797 433 I HA 0.741 4.910 4.170 -0.002 0.000 0.307 433 I C -0.186 175.905 176.117 -0.044 0.000 1.033 433 I CA -1.441 59.950 61.300 0.153 0.000 1.071 433 I CB 2.224 40.435 38.000 0.351 0.000 1.255 433 I HN 0.444 nan 8.210 nan 0.000 0.445 434 R N 3.543 123.997 120.500 -0.076 0.000 2.357 434 R HA 0.659 4.998 4.340 -0.002 0.000 0.296 434 R C -0.797 175.501 176.300 -0.004 0.000 1.052 434 R CA -0.777 55.283 56.100 -0.066 0.000 0.988 434 R CB 1.430 31.657 30.300 -0.122 0.000 1.025 434 R HN 0.647 nan 8.270 nan 0.000 0.469 435 V N -1.593 118.280 119.914 -0.068 0.000 2.638 435 V HA 0.841 4.960 4.120 -0.002 0.000 0.306 435 V C -0.427 175.526 176.094 -0.235 0.000 1.052 435 V CA -1.029 61.194 62.300 -0.129 0.000 0.885 435 V CB 1.768 33.435 31.823 -0.259 0.000 0.999 435 V HN 0.909 nan 8.190 nan 0.000 0.424 436 A N 5.060 127.738 122.820 -0.236 0.000 2.815 436 A HA 0.850 5.169 4.320 -0.002 0.000 0.318 436 A C -2.925 174.456 177.584 -0.337 0.000 1.186 436 A CA -1.558 50.340 52.037 -0.231 0.000 0.754 436 A CB 0.888 19.858 19.000 -0.050 0.000 1.151 436 A HN 0.699 nan 8.150 nan 0.000 0.452 437 P HA 0.264 nan 4.420 nan 0.000 0.271 437 P C 0.083 177.208 177.300 -0.292 0.000 1.226 437 P CA 0.119 62.864 63.100 -0.591 0.000 0.765 437 P CB 1.136 32.351 31.700 -0.808 0.000 0.835 438 V N 2.200 121.961 119.914 -0.256 0.000 2.547 438 V HA 0.499 4.618 4.120 -0.002 0.000 0.299 438 V C -1.807 174.059 176.094 -0.380 0.000 1.040 438 V CA -2.402 59.721 62.300 -0.294 0.000 0.913 438 V CB 1.738 33.353 31.823 -0.346 0.000 0.992 438 V HN 0.309 nan 8.190 nan 0.000 0.449 439 P HA -0.062 nan 4.420 nan 0.000 0.221 439 P C 1.679 178.814 177.300 -0.276 0.000 1.150 439 P CA 0.982 63.928 63.100 -0.258 0.000 0.800 439 P CB 0.376 31.961 31.700 -0.193 0.000 0.787 440 L N -1.190 119.782 121.223 -0.418 0.000 2.046 440 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 440 L C 2.255 179.026 176.870 -0.165 0.000 1.077 440 L CA 1.824 56.450 54.840 -0.355 0.000 0.747 440 L CB -0.602 41.168 42.059 -0.481 0.000 0.896 440 L HN 0.113 nan 8.230 nan 0.000 0.432 441 Y N -4.511 115.650 120.300 -0.233 0.000 2.666 441 Y HA 0.398 4.947 4.550 -0.002 0.000 0.260 441 Y C 0.086 175.963 175.900 -0.037 0.000 1.089 441 Y CA -1.544 56.465 58.100 -0.152 0.000 1.246 441 Y CB -0.984 37.249 38.460 -0.380 0.000 1.353 441 Y HN -0.070 nan 8.280 nan 0.000 0.558 442 N N 1.325 120.000 118.700 -0.041 0.000 2.456 442 N HA 0.537 5.276 4.740 -0.002 0.000 0.296 442 N C -0.528 174.995 175.510 0.022 0.000 1.102 442 N CA -0.378 52.727 53.050 0.091 0.000 0.924 442 N CB 1.343 39.897 38.487 0.111 0.000 1.186 442 N HN 0.346 nan 8.380 nan 0.000 0.492 443 S N 0.098 115.861 115.700 0.105 0.000 2.704 443 S HA 0.417 4.886 4.470 -0.002 0.000 0.305 443 S C 0.387 175.037 174.600 0.084 0.000 1.107 443 S CA -0.698 57.565 58.200 0.105 0.000 0.993 443 S CB 0.634 63.968 63.200 0.224 0.000 1.110 443 S HN 0.435 nan 8.310 nan 0.000 0.534 444 F N 0.217 120.284 119.950 0.196 0.000 2.216 444 F HA -0.040 4.486 4.527 -0.002 0.000 0.300 444 F C 2.633 178.682 175.800 0.414 0.000 1.085 444 F CA 1.850 59.998 58.000 0.248 0.000 1.326 444 F CB -0.526 38.482 39.000 0.013 0.000 1.027 444 F HN 0.809 nan 8.300 nan 0.000 0.497 445 H N 0.065 119.370 119.070 0.392 0.000 2.423 445 H HA -0.152 4.403 4.556 -0.002 0.000 0.297 445 H C 1.547 177.102 175.328 0.378 0.000 1.075 445 H CA 1.389 57.652 56.048 0.358 0.000 1.342 445 H CB 0.012 29.911 29.762 0.227 0.000 1.395 445 H HN 0.157 nan 8.280 nan 0.000 0.530 446 D N 0.135 120.723 120.400 0.314 0.000 2.116 446 D HA -0.147 4.492 4.640 -0.002 0.000 0.193 446 D C 2.391 178.918 176.300 0.378 0.000 0.998 446 D CA 0.939 55.089 54.000 0.250 0.000 0.836 446 D CB -0.276 40.710 40.800 0.310 0.000 0.951 446 D HN 0.207 nan 8.370 nan 0.000 0.449 447 V N 0.466 120.679 119.914 0.498 0.000 2.295 447 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 447 V C 2.200 178.542 176.094 0.415 0.000 1.049 447 V CA 1.476 64.075 62.300 0.497 0.000 1.024 447 V CB -0.640 31.414 31.823 0.384 0.000 0.648 447 V HN 0.203 nan 8.190 nan 0.000 0.447 448 Y N 1.287 121.781 120.300 0.323 0.000 2.097 448 Y HA -0.284 4.265 4.550 -0.002 0.000 0.282 448 Y C 2.547 178.505 175.900 0.097 0.000 1.152 448 Y CA 2.063 60.293 58.100 0.216 0.000 1.136 448 Y CB -0.232 38.402 38.460 0.290 0.000 0.975 448 Y HN 0.145 nan 8.280 nan 0.000 0.498 449 K N -0.676 119.757 120.400 0.055 0.000 2.063 449 K HA -0.220 4.098 4.320 -0.002 0.000 0.208 449 K C 2.060 178.628 176.600 -0.054 0.000 1.048 449 K CA 1.801 58.046 56.287 -0.071 0.000 0.928 449 K CB -0.680 31.777 32.500 -0.072 0.000 0.713 449 K HN 0.409 nan 8.250 nan 0.000 0.442 450 F N 2.427 122.339 119.950 -0.063 0.000 2.095 450 F HA -0.275 4.250 4.527 -0.002 0.000 0.298 450 F C 2.516 178.294 175.800 -0.035 0.000 1.104 450 F CA 2.220 60.202 58.000 -0.029 0.000 1.232 450 F CB -0.754 38.336 39.000 0.150 0.000 0.987 450 F HN 0.078 nan 8.300 nan 0.000 0.475 451 T N -1.458 113.067 114.554 -0.048 0.000 2.788 451 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 451 T C 1.849 176.387 174.700 -0.269 0.000 1.044 451 T CA 1.483 63.477 62.100 -0.177 0.000 1.139 451 T CB -0.771 68.082 68.868 -0.025 0.000 0.867 451 T HN 0.262 nan 8.240 nan 0.000 0.454 452 N N 1.647 120.151 118.700 -0.326 0.000 2.069 452 N HA 0.041 4.780 4.740 -0.002 0.000 0.191 452 N C 1.901 177.276 175.510 -0.225 0.000 1.031 452 N CA 1.202 54.080 53.050 -0.287 0.000 0.852 452 N CB -0.653 37.628 38.487 -0.344 0.000 1.018 452 N HN 0.422 nan 8.380 nan 0.000 0.423 453 L N 0.033 121.101 121.223 -0.258 0.000 2.046 453 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 453 L C 2.245 178.929 176.870 -0.311 0.000 1.077 453 L CA 0.648 55.337 54.840 -0.251 0.000 0.747 453 L CB -0.456 41.456 42.059 -0.245 0.000 0.896 453 L HN 0.164 nan 8.230 nan 0.000 0.432 454 L N -0.502 120.446 121.223 -0.458 0.000 2.017 454 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 454 L C 2.499 179.209 176.870 -0.266 0.000 1.073 454 L CA 2.139 56.703 54.840 -0.460 0.000 0.745 454 L CB -0.807 40.886 42.059 -0.611 0.000 0.894 454 L HN 0.144 nan 8.230 nan 0.000 0.432 455 T N -1.350 113.136 114.554 -0.114 0.000 2.684 455 T HA -0.233 4.116 4.350 -0.002 0.000 0.267 455 T C 2.083 176.785 174.700 0.004 0.000 1.036 455 T CA 1.748 63.902 62.100 0.091 0.000 1.148 455 T CB -0.515 68.404 68.868 0.086 0.000 0.863 455 T HN 0.497 nan 8.240 nan 0.000 0.436 456 S N 0.332 115.987 115.700 -0.075 0.000 2.399 456 S HA -0.030 4.439 4.470 -0.002 0.000 0.231 456 S C 2.026 176.566 174.600 -0.100 0.000 1.022 456 S CA 0.770 58.925 58.200 -0.076 0.000 0.983 456 S CB -0.477 62.670 63.200 -0.089 0.000 0.803 456 S HN 0.469 nan 8.310 nan 0.000 0.480 457 I N 0.922 121.398 120.570 -0.157 0.000 2.233 457 I HA -0.123 4.045 4.170 -0.002 0.000 0.243 457 I C 2.156 178.160 176.117 -0.189 0.000 1.093 457 I CA 1.005 62.193 61.300 -0.186 0.000 1.380 457 I CB -0.241 37.605 38.000 -0.257 0.000 1.067 457 I HN 0.294 nan 8.210 nan 0.000 0.413 458 L N 0.089 121.176 121.223 -0.227 0.000 2.093 458 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 458 L C 1.886 178.700 176.870 -0.093 0.000 1.085 458 L CA 1.058 55.751 54.840 -0.245 0.000 0.755 458 L CB -0.650 41.115 42.059 -0.490 0.000 0.904 458 L HN 0.220 nan 8.230 nan 0.000 0.435 459 D N -0.342 120.051 120.400 -0.012 0.000 2.263 459 D HA -0.024 4.615 4.640 -0.002 0.000 0.208 459 D C 0.770 177.059 176.300 -0.018 0.000 0.971 459 D CA 0.512 54.524 54.000 0.020 0.000 0.867 459 D CB 0.114 40.933 40.800 0.032 0.000 0.929 459 D HN 0.179 nan 8.370 nan 0.000 0.492 460 S N 0.000 115.671 115.700 -0.049 0.000 2.498 460 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 460 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 460 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 460 S HN 0.000 nan 8.310 nan 0.000 0.517