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 3e9k_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 YGXXXXXXXX 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 -0.010 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 4.032 124.224 120.200 -0.013 0.000 2.480 7 E HA 0.201 4.550 4.350 -0.001 0.000 0.258 7 E C -0.675 175.913 176.600 -0.019 0.000 0.984 7 E CA -0.056 56.333 56.400 -0.019 0.000 0.930 7 E CB 0.521 30.206 29.700 -0.024 0.000 0.936 7 E HN 0.630 nan 8.360 nan 0.000 0.466 8 L N 6.442 127.652 121.223 -0.023 0.000 2.436 8 L HA 0.104 4.443 4.340 -0.001 0.000 0.265 8 L C -1.478 175.383 176.870 -0.014 0.000 1.168 8 L CA -1.520 53.307 54.840 -0.021 0.000 0.815 8 L CB 0.407 42.452 42.059 -0.023 0.000 1.109 8 L HN 0.560 nan 8.230 nan 0.000 0.462 9 P HA -0.234 nan 4.420 nan 0.000 0.215 9 P C 1.251 178.537 177.300 -0.024 0.000 1.157 9 P CA 1.680 64.793 63.100 0.022 0.000 0.874 9 P CB 0.133 31.881 31.700 0.081 0.000 0.790 10 A N -0.190 122.627 122.820 -0.006 0.000 1.940 10 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 10 A C 2.004 179.486 177.584 -0.171 0.000 1.176 10 A CA 2.178 54.161 52.037 -0.090 0.000 0.631 10 A CB -1.351 17.730 19.000 0.136 0.000 0.814 10 A HN 0.133 nan 8.150 nan 0.000 0.446 11 D N -0.910 119.442 120.400 -0.080 0.000 2.149 11 D HA -0.062 4.577 4.640 -0.001 0.000 0.201 11 D C 1.981 178.219 176.300 -0.102 0.000 0.972 11 D CA 1.654 55.608 54.000 -0.077 0.000 0.835 11 D CB -0.570 40.206 40.800 -0.040 0.000 0.966 11 D HN 0.393 nan 8.370 nan 0.000 0.476 12 T N 0.990 115.484 114.554 -0.099 0.000 2.708 12 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 12 T C 2.313 176.917 174.700 -0.160 0.000 1.037 12 T CA 0.787 62.822 62.100 -0.109 0.000 1.146 12 T CB -0.333 68.481 68.868 -0.090 0.000 0.865 12 T HN -0.036 nan 8.240 nan 0.000 0.435 13 V N 1.673 121.459 119.914 -0.213 0.000 2.287 13 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 13 V C 2.691 178.629 176.094 -0.261 0.000 1.053 13 V CA 1.716 63.854 62.300 -0.271 0.000 1.027 13 V CB -0.694 30.905 31.823 -0.374 0.000 0.646 13 V HN 0.525 nan 8.190 nan 0.000 0.447 14 Q N -0.485 119.148 119.800 -0.279 0.000 2.084 14 Q HA -0.237 4.102 4.340 -0.001 0.000 0.202 14 Q C 2.487 178.403 176.000 -0.140 0.000 0.978 14 Q CA 1.692 57.378 55.803 -0.195 0.000 0.844 14 Q CB -0.272 28.381 28.738 -0.142 0.000 0.898 14 Q HN 0.561 nan 8.270 nan 0.000 0.426 15 R N 0.591 121.016 120.500 -0.126 0.000 2.073 15 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 15 R C 2.172 178.398 176.300 -0.124 0.000 1.134 15 R CA 1.046 57.084 56.100 -0.104 0.000 0.952 15 R CB -0.052 30.197 30.300 -0.085 0.000 0.850 15 R HN 0.169 nan 8.270 nan 0.000 0.433 16 I N 1.291 121.772 120.570 -0.148 0.000 2.163 16 I HA -0.226 3.943 4.170 -0.001 0.000 0.243 16 I C 2.564 178.556 176.117 -0.208 0.000 1.085 16 I CA 1.566 62.750 61.300 -0.193 0.000 1.347 16 I CB -1.502 36.386 38.000 -0.187 0.000 1.044 16 I HN 0.304 nan 8.210 nan 0.000 0.408 17 A N 0.901 123.620 122.820 -0.167 0.000 1.908 17 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 17 A C 2.589 180.105 177.584 -0.114 0.000 1.181 17 A CA 2.217 54.174 52.037 -0.134 0.000 0.627 17 A CB -0.807 18.120 19.000 -0.122 0.000 0.818 17 A HN 0.438 nan 8.150 nan 0.000 0.445 18 A N -0.209 122.547 122.820 -0.107 0.000 1.877 18 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 18 A C 1.912 179.443 177.584 -0.088 0.000 1.186 18 A CA 1.733 53.721 52.037 -0.081 0.000 0.620 18 A CB -0.622 18.336 19.000 -0.070 0.000 0.822 18 A HN 0.643 nan 8.150 nan 0.000 0.443 19 E N -0.214 119.917 120.200 -0.115 0.000 2.085 19 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 19 E C 1.748 178.263 176.600 -0.141 0.000 0.994 19 E CA 1.253 57.578 56.400 -0.126 0.000 0.801 19 E CB -0.292 29.314 29.700 -0.156 0.000 0.743 19 E HN 0.628 nan 8.360 nan 0.000 0.453 20 L N 0.291 121.409 121.223 -0.175 0.000 2.478 20 L HA 0.008 4.347 4.340 -0.001 0.000 0.223 20 L C 0.290 177.106 176.870 -0.089 0.000 1.140 20 L CA 0.315 55.059 54.840 -0.158 0.000 0.842 20 L CB -0.205 41.737 42.059 -0.196 0.000 0.953 20 L HN 0.059 nan 8.230 nan 0.000 0.452 21 K N 0.040 120.397 120.400 -0.071 0.000 3.162 21 K HA -0.186 4.133 4.320 -0.001 0.000 0.268 21 K C -0.308 176.281 176.600 -0.018 0.000 1.062 21 K CA 0.555 56.819 56.287 -0.038 0.000 0.769 21 K CB -2.322 30.160 32.500 -0.029 0.000 1.274 21 K HN 0.598 nan 8.250 nan 0.000 0.478 22 C N -2.900 116.389 119.300 -0.018 0.000 3.213 22 C HA 0.552 5.011 4.460 -0.001 0.000 0.319 22 C C 0.568 175.589 174.990 0.052 0.000 1.386 22 C CA -1.261 57.772 59.018 0.025 0.000 1.494 22 C CB 1.732 29.482 27.740 0.017 0.000 1.905 22 C HN 0.449 nan 8.230 nan 0.000 0.456 23 H N 1.393 120.470 119.070 0.012 0.000 2.732 23 H HA 0.208 4.763 4.556 -0.002 0.000 0.351 23 H C -1.664 173.683 175.328 0.032 0.000 1.090 23 H CA -0.539 55.523 56.048 0.024 0.000 1.431 23 H CB 1.621 31.403 29.762 0.034 0.000 1.447 23 H HN 0.440 nan 8.280 nan 0.000 0.582 24 P HA -0.140 nan 4.420 nan 0.000 0.220 24 P C 1.100 178.497 177.300 0.162 0.000 1.144 24 P CA 1.785 64.828 63.100 -0.095 0.000 0.800 24 P CB 0.028 31.646 31.700 -0.136 0.000 0.772 25 T N -5.815 108.907 114.554 0.280 0.000 3.107 25 T HA 0.043 4.392 4.350 -0.001 0.000 0.249 25 T C 0.607 175.535 174.700 0.379 0.000 1.096 25 T CA -0.326 61.979 62.100 0.341 0.000 1.012 25 T CB -0.547 68.464 68.868 0.239 0.000 0.977 25 T HN -0.015 nan 8.240 nan 0.000 0.527 26 D N 1.813 122.380 120.400 0.279 0.000 2.382 26 D HA 0.033 4.672 4.640 -0.001 0.000 0.245 26 D C 1.023 177.346 176.300 0.039 0.000 1.120 26 D CA -0.028 54.078 54.000 0.177 0.000 0.890 26 D CB 1.260 42.123 40.800 0.104 0.000 1.201 26 D HN 0.383 nan 8.370 nan 0.000 0.433 27 E N 3.036 123.111 120.200 -0.209 0.000 2.171 27 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 27 E C 1.632 178.072 176.600 -0.267 0.000 0.997 27 E CA 1.021 57.001 56.400 -0.701 0.000 0.810 27 E CB 0.248 29.592 29.700 -0.593 0.000 0.738 27 E HN 0.424 nan 8.360 nan 0.000 0.467 28 R N -0.231 120.196 120.500 -0.122 0.000 2.159 28 R HA -0.128 4.211 4.340 -0.001 0.000 0.237 28 R C 2.369 178.636 176.300 -0.056 0.000 1.131 28 R CA 1.193 57.249 56.100 -0.073 0.000 0.982 28 R CB -0.140 30.130 30.300 -0.049 0.000 0.868 28 R HN 0.123 nan 8.270 nan 0.000 0.453 29 V N 0.827 120.711 119.914 -0.051 0.000 2.295 29 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 29 V C 2.443 178.460 176.094 -0.128 0.000 1.049 29 V CA 2.026 64.281 62.300 -0.076 0.000 1.024 29 V CB -0.715 31.090 31.823 -0.030 0.000 0.648 29 V HN 0.410 nan 8.190 nan 0.000 0.447 30 A N -0.141 122.653 122.820 -0.045 0.000 1.877 30 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 30 A C 2.212 179.809 177.584 0.022 0.000 1.186 30 A CA 1.787 53.844 52.037 0.033 0.000 0.620 30 A CB -0.572 18.647 19.000 0.365 0.000 0.822 30 A HN 0.502 nan 8.150 nan 0.000 0.443 31 L N -1.573 119.636 121.223 -0.023 0.000 2.046 31 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 31 L C 2.644 179.483 176.870 -0.051 0.000 1.077 31 L CA 1.889 56.689 54.840 -0.067 0.000 0.747 31 L CB -0.726 41.262 42.059 -0.118 0.000 0.896 31 L HN 0.645 nan 8.230 nan 0.000 0.432 32 H N 0.289 119.273 119.070 -0.142 0.000 2.326 32 H HA -0.126 4.430 4.556 -0.001 0.000 0.301 32 H C 2.213 177.413 175.328 -0.213 0.000 1.081 32 H CA 1.586 57.540 56.048 -0.156 0.000 1.334 32 H CB -0.008 29.658 29.762 -0.159 0.000 1.385 32 H HN 0.126 nan 8.280 nan 0.000 0.504 33 L N 0.076 121.111 121.223 -0.314 0.000 2.079 33 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 33 L C 1.994 178.627 176.870 -0.395 0.000 1.081 33 L CA 1.344 55.811 54.840 -0.621 0.000 0.752 33 L CB -0.318 40.948 42.059 -1.323 0.000 0.896 33 L HN 0.376 nan 8.230 nan 0.000 0.433 34 D N -0.044 120.285 120.400 -0.118 0.000 2.144 34 D HA -0.159 4.480 4.640 -0.001 0.000 0.200 34 D C 2.114 178.401 176.300 -0.022 0.000 0.978 34 D CA 1.033 55.083 54.000 0.082 0.000 0.833 34 D CB 0.016 40.901 40.800 0.142 0.000 0.961 34 D HN 0.394 nan 8.370 nan 0.000 0.470 35 E N 0.424 120.548 120.200 -0.126 0.000 2.110 35 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 35 E C 1.473 177.967 176.600 -0.177 0.000 0.988 35 E CA 0.702 57.013 56.400 -0.148 0.000 0.804 35 E CB 0.147 29.731 29.700 -0.193 0.000 0.745 35 E HN 0.199 nan 8.360 nan 0.000 0.458 36 E N 0.944 120.982 120.200 -0.271 0.000 2.489 36 E HA -0.036 4.313 4.350 -0.001 0.000 0.193 36 E C -0.222 176.320 176.600 -0.096 0.000 1.057 36 E CA 0.198 56.462 56.400 -0.226 0.000 0.866 36 E CB -0.015 29.480 29.700 -0.341 0.000 0.916 36 E HN 0.116 nan 8.360 nan 0.000 0.500 37 D N 1.345 121.728 120.400 -0.028 0.000 2.344 37 D HA 0.025 4.664 4.640 -0.001 0.000 0.253 37 D C 0.711 177.071 176.300 0.100 0.000 1.255 37 D CA 0.062 54.114 54.000 0.086 0.000 0.894 37 D CB 0.609 41.529 40.800 0.199 0.000 1.067 37 D HN -0.209 nan 8.370 nan 0.000 0.492 38 K N 2.623 123.085 120.400 0.103 0.000 2.442 38 K HA 0.007 4.326 4.320 -0.001 0.000 0.198 38 K C 1.190 177.945 176.600 0.258 0.000 1.042 38 K CA 0.666 57.034 56.287 0.135 0.000 0.958 38 K CB 0.225 32.789 32.500 0.108 0.000 0.766 38 K HN 0.531 nan 8.250 nan 0.000 0.474 39 L N -0.036 121.335 121.223 0.247 0.000 2.607 39 L HA 0.148 4.488 4.340 -0.001 0.000 0.228 39 L C 2.088 179.086 176.870 0.214 0.000 1.123 39 L CA -0.143 54.888 54.840 0.318 0.000 0.890 39 L CB -0.115 42.082 42.059 0.230 0.000 1.103 39 L HN 0.089 nan 8.230 nan 0.000 0.468 40 R N 0.953 121.571 120.500 0.195 0.000 2.103 40 R HA -0.237 4.102 4.340 -0.001 0.000 0.242 40 R C 2.454 178.817 176.300 0.105 0.000 1.142 40 R CA 2.178 58.368 56.100 0.150 0.000 0.960 40 R CB -0.295 30.085 30.300 0.133 0.000 0.858 40 R HN 0.568 nan 8.270 nan 0.000 0.439 41 H N -1.358 117.684 119.070 -0.046 0.000 2.491 41 H HA -0.109 4.447 4.556 -0.001 0.000 0.290 41 H C 1.517 176.762 175.328 -0.138 0.000 1.050 41 H CA 1.055 57.017 56.048 -0.142 0.000 1.309 41 H CB -0.699 28.903 29.762 -0.267 0.000 1.392 41 H HN 0.239 nan 8.280 nan 0.000 0.554 42 F N 1.723 121.431 119.950 -0.403 0.000 2.365 42 F HA 0.021 4.548 4.527 -0.001 0.000 0.300 42 F C 2.879 178.745 175.800 0.111 0.000 1.090 42 F CA 0.787 58.671 58.000 -0.193 0.000 1.408 42 F CB -0.360 38.517 39.000 -0.206 0.000 1.060 42 F HN 0.112 nan 8.300 nan 0.000 0.534 43 R N 0.502 121.152 120.500 0.251 0.000 2.127 43 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 43 R C 0.923 177.364 176.300 0.235 0.000 1.134 43 R CA 0.901 57.168 56.100 0.279 0.000 0.975 43 R CB -0.042 30.372 30.300 0.189 0.000 0.865 43 R HN 0.107 nan 8.270 nan 0.000 0.447 47 Y N 3.735 124.037 120.300 0.004 0.000 2.539 47 Y HA 0.464 5.011 4.550 -0.004 0.000 0.352 47 Y C 0.325 176.152 175.900 -0.122 0.000 1.004 47 Y CA -0.415 57.653 58.100 -0.053 0.000 1.278 47 Y CB 0.124 38.545 38.460 -0.065 0.000 1.136 47 Y HN 0.234 nan 8.280 nan 0.000 0.528 48 I N 6.798 127.399 120.570 0.051 0.000 2.315 48 I HA 0.272 4.441 4.170 -0.001 0.000 0.291 48 I C -2.030 174.076 176.117 -0.018 0.000 1.006 48 I CA -2.150 59.117 61.300 -0.054 0.000 1.265 48 I CB 0.979 38.973 38.000 -0.010 0.000 1.387 48 I HN 0.357 nan 8.210 nan 0.000 0.475 49 P HA 0.053 nan 4.420 nan 0.000 0.267 49 P C -0.859 176.449 177.300 0.013 0.000 1.200 49 P CA -0.225 62.861 63.100 -0.024 0.000 0.772 49 P CB 0.402 32.089 31.700 -0.022 0.000 0.855 50 K N 2.614 123.022 120.400 0.014 0.000 2.174 50 K HA 0.256 4.575 4.320 -0.001 0.000 0.275 50 K C 1.521 178.133 176.600 0.020 0.000 1.015 50 K CA -0.449 55.850 56.287 0.021 0.000 0.933 50 K CB 0.645 33.155 32.500 0.017 0.000 1.025 50 K HN 0.388 nan 8.250 nan 0.000 0.463 51 I N 1.562 122.144 120.570 0.020 0.000 2.194 51 I HA -0.369 3.800 4.170 -0.001 0.000 0.246 51 I C 2.421 178.542 176.117 0.007 0.000 1.093 51 I CA 1.442 62.749 61.300 0.013 0.000 1.355 51 I CB -0.221 37.782 38.000 0.006 0.000 1.046 51 I HN 0.608 nan 8.210 nan 0.000 0.413 52 Q N 0.314 120.118 119.800 0.007 0.000 2.364 52 Q HA -0.217 4.122 4.340 -0.001 0.000 0.209 52 Q C 0.668 176.669 176.000 0.003 0.000 0.977 52 Q CA 1.502 57.307 55.803 0.003 0.000 0.885 52 Q CB -0.429 28.311 28.738 0.004 0.000 0.941 52 Q HN 0.507 nan 8.270 nan 0.000 0.464 53 D N 0.799 121.202 120.400 0.005 0.000 2.350 53 D HA 0.194 4.833 4.640 -0.001 0.000 0.213 53 D C 0.226 176.532 176.300 0.010 0.000 1.031 53 D CA 0.082 54.085 54.000 0.004 0.000 0.861 53 D CB 0.296 41.095 40.800 -0.001 0.000 0.926 53 D HN 0.244 nan 8.370 nan 0.000 0.520 54 L N 1.648 122.880 121.223 0.015 0.000 2.319 54 L HA 0.169 4.508 4.340 -0.001 0.000 0.280 54 L C -1.143 175.736 176.870 0.015 0.000 1.099 54 L CA -1.531 53.323 54.840 0.023 0.000 0.828 54 L CB 0.822 42.898 42.059 0.028 0.000 1.150 54 L HN -0.266 nan 8.230 nan 0.000 0.442 55 P HA -0.157 nan 4.420 nan 0.000 0.216 55 P C -1.186 176.119 177.300 0.009 0.000 1.157 55 P CA 1.356 64.466 63.100 0.018 0.000 0.880 55 P CB -0.710 31.008 31.700 0.030 0.000 0.791 56 P HA 0.078 nan 4.420 nan 0.000 0.255 56 P C 0.035 177.315 177.300 -0.033 0.000 1.248 56 P CA 0.268 63.359 63.100 -0.016 0.000 0.807 56 P CB 0.142 31.824 31.700 -0.030 0.000 1.150 57 V N 2.169 122.067 119.914 -0.027 0.000 2.673 57 V HA 0.003 4.122 4.120 -0.001 0.000 0.303 57 V C 0.652 176.730 176.094 -0.028 0.000 1.046 57 V CA 0.345 62.626 62.300 -0.033 0.000 1.126 57 V CB 0.311 32.121 31.823 -0.022 0.000 0.934 57 V HN 0.086 nan 8.190 nan 0.000 0.487 58 D N 4.423 124.802 120.400 -0.035 0.000 2.396 58 D HA 0.209 4.848 4.640 -0.001 0.000 0.225 58 D C 0.969 177.255 176.300 -0.024 0.000 1.121 58 D CA -0.177 53.806 54.000 -0.029 0.000 0.853 58 D CB 1.206 41.985 40.800 -0.035 0.000 1.043 58 D HN 0.444 nan 8.370 nan 0.000 0.500 59 L N 2.734 123.947 121.223 -0.017 0.000 2.261 59 L HA -0.192 4.147 4.340 -0.001 0.000 0.216 59 L C 2.279 179.141 176.870 -0.012 0.000 1.114 59 L CA 1.135 55.967 54.840 -0.012 0.000 0.777 59 L CB -0.385 41.669 42.059 -0.008 0.000 0.910 59 L HN 0.384 nan 8.230 nan 0.000 0.440 60 S N -0.776 114.915 115.700 -0.015 0.000 2.561 60 S HA 0.032 4.501 4.470 -0.001 0.000 0.225 60 S C 1.552 176.142 174.600 -0.018 0.000 0.977 60 S CA 0.281 58.473 58.200 -0.014 0.000 0.926 60 S CB -0.120 63.072 63.200 -0.014 0.000 0.769 60 S HN 0.459 nan 8.310 nan 0.000 0.533 61 L N 1.509 122.718 121.223 -0.023 0.000 2.693 61 L HA 0.398 4.738 4.340 -0.001 0.000 0.235 61 L C 0.314 177.168 176.870 -0.027 0.000 1.127 61 L CA -0.297 54.525 54.840 -0.030 0.000 0.914 61 L CB 0.716 42.750 42.059 -0.042 0.000 1.193 61 L HN 0.356 nan 8.230 nan 0.000 0.502 62 V N -3.958 115.944 119.914 -0.020 0.000 3.074 62 V HA 0.482 4.601 4.120 -0.001 0.000 0.314 62 V C -0.791 175.301 176.094 -0.004 0.000 1.117 62 V CA -0.948 61.343 62.300 -0.014 0.000 1.014 62 V CB 1.848 33.661 31.823 -0.016 0.000 1.057 62 V HN 0.127 nan 8.190 nan 0.000 0.438 63 N N 1.793 120.495 118.700 0.004 0.000 2.426 63 N HA 0.328 5.067 4.740 -0.001 0.000 0.257 63 N C -0.491 175.027 175.510 0.014 0.000 1.002 63 N CA -0.599 52.459 53.050 0.012 0.000 0.942 63 N CB 1.348 39.848 38.487 0.022 0.000 1.112 63 N HN 0.778 nan 8.380 nan 0.000 0.499 64 K N 1.740 122.147 120.400 0.012 0.000 2.469 64 K HA -0.101 4.219 4.320 -0.001 0.000 0.274 64 K C -0.251 176.361 176.600 0.019 0.000 0.983 64 K CA 0.381 56.675 56.287 0.013 0.000 0.974 64 K CB 0.370 32.875 32.500 0.010 0.000 0.913 64 K HN 0.657 nan 8.250 nan 0.000 0.493 65 D N 0.505 120.917 120.400 0.020 0.000 2.911 65 D HA -0.165 4.475 4.640 -0.001 0.000 0.199 65 D C -0.650 175.671 176.300 0.034 0.000 1.041 65 D CA 1.091 55.106 54.000 0.025 0.000 1.013 65 D CB -0.642 40.172 40.800 0.024 0.000 1.093 65 D HN 0.673 nan 8.370 nan 0.000 0.431 66 E N 0.688 120.908 120.200 0.034 0.000 2.366 66 E HA 0.200 4.549 4.350 -0.001 0.000 0.266 66 E C 0.408 177.033 176.600 0.043 0.000 1.051 66 E CA -0.502 55.925 56.400 0.045 0.000 0.884 66 E CB 0.543 30.269 29.700 0.043 0.000 1.006 66 E HN 0.067 nan 8.360 nan 0.000 0.417 67 N N 0.874 119.607 118.700 0.055 0.000 2.479 67 N HA 0.088 4.827 4.740 -0.001 0.000 0.257 67 N C -0.441 175.095 175.510 0.044 0.000 1.232 67 N CA -0.025 53.058 53.050 0.054 0.000 0.920 67 N CB 0.722 39.252 38.487 0.072 0.000 1.105 67 N HN 0.507 nan 8.380 nan 0.000 0.444 68 A N 1.739 124.585 122.820 0.044 0.000 2.492 68 A HA 0.185 4.504 4.320 -0.001 0.000 0.236 68 A C 0.385 177.984 177.584 0.025 0.000 1.078 68 A CA -0.003 52.059 52.037 0.042 0.000 0.773 68 A CB -0.137 18.916 19.000 0.089 0.000 1.023 68 A HN 0.679 nan 8.150 nan 0.000 0.504 69 I N 1.405 121.941 120.570 -0.056 0.000 2.276 69 I HA 0.103 4.272 4.170 -0.001 0.000 0.290 69 I C -0.862 175.107 176.117 -0.247 0.000 1.109 69 I CA 0.109 61.270 61.300 -0.231 0.000 1.229 69 I CB 0.081 37.845 38.000 -0.394 0.000 1.452 69 I HN 0.622 nan 8.210 nan 0.000 0.497 70 Y N 6.788 127.007 120.300 -0.134 0.000 2.535 70 Y HA 0.296 4.844 4.550 -0.003 0.000 0.349 70 Y C -0.133 175.937 175.900 0.285 0.000 0.992 70 Y CA -0.312 57.817 58.100 0.048 0.000 1.248 70 Y CB 0.321 38.842 38.460 0.101 0.000 1.124 70 Y HN 0.409 nan 8.280 nan 0.000 0.520 71 F N 5.933 125.744 119.950 -0.231 0.000 2.791 71 F HA 0.240 4.765 4.527 -0.003 0.000 0.308 71 F C 0.263 175.898 175.800 -0.275 0.000 1.138 71 F CA -0.339 57.545 58.000 -0.194 0.000 1.294 71 F CB 0.302 39.178 39.000 -0.207 0.000 0.975 71 F HN 0.451 nan 8.300 nan 0.000 0.512 72 L N -0.354 120.633 121.223 -0.393 0.000 3.066 72 L HA 0.460 4.799 4.340 -0.001 0.000 0.265 72 L C 1.887 178.707 176.870 -0.082 0.000 1.232 72 L CA 0.256 54.908 54.840 -0.314 0.000 1.031 72 L CB -0.356 41.437 42.059 -0.445 0.000 1.379 72 L HN 0.122 nan 8.230 nan 0.000 0.563 73 G N 0.101 108.953 108.800 0.087 0.000 2.625 73 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.214 73 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.214 73 G C 1.156 175.868 174.900 -0.313 0.000 1.132 73 G CA 0.714 45.915 45.100 0.168 0.000 0.782 73 G HN 0.620 nan 8.290 nan 0.000 0.538 74 N N -0.067 118.383 118.700 -0.416 0.000 2.412 74 N HA 0.050 4.789 4.740 -0.001 0.000 0.184 74 N C 1.522 176.867 175.510 -0.275 0.000 1.101 74 N CA 1.068 53.707 53.050 -0.685 0.000 0.881 74 N CB 0.236 38.615 38.487 -0.181 0.000 0.969 74 N HN 0.228 nan 8.380 nan 0.000 0.459 75 S N -0.766 114.894 115.700 -0.067 0.000 2.807 75 S HA 0.335 4.804 4.470 -0.001 0.000 0.247 75 S C -0.159 174.545 174.600 0.172 0.000 1.078 75 S CA -0.365 57.885 58.200 0.084 0.000 0.867 75 S CB 0.228 63.520 63.200 0.153 0.000 0.797 75 S HN 0.177 nan 8.310 nan 0.000 0.515 76 L N 2.721 124.062 121.223 0.198 0.000 2.485 76 L HA 0.555 4.894 4.340 -0.001 0.000 0.260 76 L C -0.055 176.991 176.870 0.293 0.000 0.998 76 L CA -0.198 54.800 54.840 0.264 0.000 0.883 76 L CB 0.544 42.752 42.059 0.248 0.000 1.196 76 L HN 0.363 nan 8.230 nan 0.000 0.443 77 G N 4.440 113.379 108.800 0.232 0.000 2.491 77 G HA2 0.334 4.293 3.960 -0.001 0.000 0.242 77 G HA3 0.334 4.293 3.960 -0.001 0.000 0.242 77 G C 0.192 175.179 174.900 0.145 0.000 1.266 77 G CA -0.499 44.752 45.100 0.252 0.000 0.844 77 G HN 0.617 nan 8.290 nan 0.000 0.571 78 L N 0.331 121.521 121.223 -0.055 0.000 2.482 78 L HA 0.127 4.466 4.340 -0.001 0.000 0.273 78 L C 1.081 177.996 176.870 0.075 0.000 1.228 78 L CA -0.080 54.581 54.840 -0.298 0.000 0.827 78 L CB 0.540 42.035 42.059 -0.940 0.000 1.099 78 L HN 0.539 nan 8.230 nan 0.000 0.494 79 Q N 2.723 122.583 119.800 0.100 0.000 2.295 79 Q HA 0.246 4.585 4.340 -0.001 0.000 0.259 79 Q C -2.321 173.741 176.000 0.104 0.000 0.976 79 Q CA -1.763 54.139 55.803 0.164 0.000 0.923 79 Q CB 1.248 30.092 28.738 0.177 0.000 1.185 79 Q HN 0.233 nan 8.270 nan 0.000 0.410 80 P HA -0.038 nan 4.420 nan 0.000 0.264 80 P C -0.325 176.757 177.300 -0.365 0.000 1.193 80 P CA 0.261 63.077 63.100 -0.473 0.000 0.763 80 P CB 0.630 32.115 31.700 -0.358 0.000 0.810 81 K N 2.402 122.465 120.400 -0.562 0.000 2.211 81 K HA -0.099 4.220 4.320 -0.001 0.000 0.204 81 K C 1.489 177.942 176.600 -0.246 0.000 1.047 81 K CA 1.329 57.279 56.287 -0.563 0.000 0.935 81 K CB -0.212 31.863 32.500 -0.710 0.000 0.728 81 K HN 0.494 nan 8.250 nan 0.000 0.452 82 M N 0.584 120.002 119.600 -0.303 0.000 2.619 82 M HA -0.053 4.426 4.480 -0.001 0.000 0.251 82 M C 1.887 178.020 176.300 -0.279 0.000 1.106 82 M CA 0.631 55.757 55.300 -0.290 0.000 1.086 82 M CB -0.366 31.954 32.600 -0.466 0.000 1.465 82 M HN -0.086 nan 8.290 nan 0.000 0.506 83 V N 0.866 120.668 119.914 -0.187 0.000 2.252 83 V HA -0.335 3.785 4.120 -0.001 0.000 0.249 83 V C 2.512 178.633 176.094 0.045 0.000 1.056 83 V CA 2.038 64.295 62.300 -0.071 0.000 1.022 83 V CB -0.782 31.044 31.823 0.005 0.000 0.641 83 V HN 0.487 nan 8.190 nan 0.000 0.445 84 K N -0.383 120.058 120.400 0.067 0.000 2.032 84 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 84 K C 2.176 178.849 176.600 0.121 0.000 1.048 84 K CA 2.185 58.528 56.287 0.094 0.000 0.927 84 K CB -0.385 32.170 32.500 0.092 0.000 0.712 84 K HN 0.545 nan 8.250 nan 0.000 0.441 85 T N 0.394 115.025 114.554 0.128 0.000 2.720 85 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 85 T C 1.604 176.475 174.700 0.285 0.000 1.037 85 T CA 1.473 63.682 62.100 0.182 0.000 1.144 85 T CB -0.376 68.602 68.868 0.183 0.000 0.864 85 T HN 0.228 nan 8.240 nan 0.000 0.444 86 Y N 1.232 121.547 120.300 0.024 0.000 2.200 86 Y HA 0.077 4.624 4.550 -0.006 0.000 0.290 86 Y C 2.249 178.199 175.900 0.083 0.000 1.137 86 Y CA -0.114 58.009 58.100 0.039 0.000 1.163 86 Y CB -1.029 37.437 38.460 0.011 0.000 0.988 86 Y HN 0.155 nan 8.280 nan 0.000 0.518 87 L N -0.206 121.164 121.223 0.246 0.000 2.012 87 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 87 L C 2.298 179.267 176.870 0.165 0.000 1.073 87 L CA 1.655 56.602 54.840 0.180 0.000 0.748 87 L CB -0.570 41.573 42.059 0.141 0.000 0.891 87 L HN 0.221 nan 8.230 nan 0.000 0.431 88 E N -0.143 120.145 120.200 0.146 0.000 2.118 88 E HA -0.260 4.090 4.350 -0.001 0.000 0.195 88 E C 2.073 178.750 176.600 0.128 0.000 0.992 88 E CA 1.301 57.774 56.400 0.123 0.000 0.804 88 E CB -0.071 29.689 29.700 0.099 0.000 0.741 88 E HN 0.544 nan 8.360 nan 0.000 0.458 89 E N 0.452 120.726 120.200 0.124 0.000 2.085 89 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 89 E C 2.029 178.729 176.600 0.166 0.000 0.994 89 E CA 0.945 57.407 56.400 0.104 0.000 0.801 89 E CB 0.073 29.797 29.700 0.039 0.000 0.743 89 E HN 0.196 nan 8.360 nan 0.000 0.453 90 E N 0.565 120.895 120.200 0.216 0.000 2.112 90 E HA -0.085 4.264 4.350 -0.001 0.000 0.190 90 E C 2.321 179.153 176.600 0.387 0.000 0.979 90 E CA 0.514 57.114 56.400 0.333 0.000 0.814 90 E CB -0.158 29.722 29.700 0.300 0.000 0.762 90 E HN 0.306 nan 8.360 nan 0.000 0.460 91 L N 1.288 122.692 121.223 0.303 0.000 2.083 91 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 91 L C 1.995 179.012 176.870 0.245 0.000 1.083 91 L CA 1.164 56.191 54.840 0.311 0.000 0.752 91 L CB -0.423 41.743 42.059 0.179 0.000 0.899 91 L HN -0.012 nan 8.230 nan 0.000 0.433 92 D N 0.064 120.577 120.400 0.188 0.000 2.117 92 D HA -0.184 4.455 4.640 -0.001 0.000 0.198 92 D C 2.125 178.531 176.300 0.177 0.000 0.982 92 D CA 1.106 55.189 54.000 0.137 0.000 0.828 92 D CB -0.013 40.846 40.800 0.098 0.000 0.967 92 D HN 0.216 nan 8.370 nan 0.000 0.464 93 K N -0.374 120.169 120.400 0.238 0.000 2.026 93 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 93 K C 2.081 178.919 176.600 0.396 0.000 1.048 93 K CA 0.920 57.354 56.287 0.244 0.000 0.929 93 K CB -0.161 32.460 32.500 0.201 0.000 0.713 93 K HN 0.106 nan 8.250 nan 0.000 0.439 94 W N 1.466 122.978 121.300 0.352 0.000 2.338 94 W HA -0.138 4.528 4.660 0.010 0.000 0.304 94 W C 1.877 178.513 176.519 0.195 0.000 1.212 94 W CA 1.842 59.413 57.345 0.376 0.000 1.264 94 W CB -0.871 28.725 29.460 0.227 0.000 1.142 94 W HN 0.210 nan 8.180 nan 0.000 0.512 95 A N 0.093 123.024 122.820 0.186 0.000 1.930 95 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 95 A C 2.138 179.771 177.584 0.081 0.000 1.175 95 A CA 2.032 54.076 52.037 0.012 0.000 0.627 95 A CB -0.713 18.269 19.000 -0.030 0.000 0.815 95 A HN 0.357 nan 8.150 nan 0.000 0.443 96 K N -0.491 119.984 120.400 0.125 0.000 2.098 96 K HA 0.114 4.433 4.320 -0.001 0.000 0.203 96 K C 1.420 178.092 176.600 0.120 0.000 1.051 96 K CA 1.414 57.758 56.287 0.095 0.000 0.957 96 K CB -0.076 32.468 32.500 0.073 0.000 0.738 96 K HN 0.655 nan 8.250 nan 0.000 0.447 97 I N -4.521 116.152 120.570 0.173 0.000 4.442 97 I HA 0.416 4.585 4.170 -0.001 0.000 0.331 97 I C 0.626 176.927 176.117 0.307 0.000 1.364 97 I CA -0.049 61.384 61.300 0.222 0.000 1.207 97 I CB 0.707 38.795 38.000 0.146 0.000 1.298 97 I HN 0.061 nan 8.210 nan 0.000 0.463 98 A N 2.704 125.732 122.820 0.346 0.000 5.318 98 A HA -0.454 3.865 4.320 -0.001 0.000 0.329 98 A C 2.148 179.905 177.584 0.288 0.000 1.789 98 A CA 2.683 54.986 52.037 0.443 0.000 0.711 98 A CB -2.149 17.050 19.000 0.331 0.000 1.398 98 A HN 1.184 nan 8.150 nan 0.000 0.392 99 A N -2.767 120.136 122.820 0.138 0.000 1.986 99 A HA -0.003 4.316 4.320 -0.001 0.000 0.220 99 A C 1.818 179.335 177.584 -0.111 0.000 1.171 99 A CA 2.546 54.608 52.037 0.043 0.000 0.640 99 A CB -0.850 18.111 19.000 -0.066 0.000 0.811 99 A HN 1.151 nan 8.150 nan 0.000 0.451 100 Y N 0.074 120.364 120.300 -0.017 0.000 2.403 100 Y HA -0.038 4.511 4.550 -0.000 0.000 0.291 100 Y C 2.566 178.280 175.900 -0.310 0.000 1.143 100 Y CA 0.534 58.570 58.100 -0.106 0.000 1.257 100 Y CB -0.860 37.555 38.460 -0.075 0.000 0.984 100 Y HN 0.334 nan 8.280 nan 0.000 0.550 101 G N -1.061 107.437 108.800 -0.503 0.000 2.498 101 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 101 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 101 G C 1.365 175.390 174.900 -1.460 0.000 1.119 101 G CA 0.656 44.983 45.100 -1.288 0.000 0.766 101 G HN 0.418 nan 8.290 nan 0.000 0.552 102 H N 0.272 118.947 119.070 -0.659 0.000 2.456 102 H HA 0.011 4.563 4.556 -0.007 0.000 0.296 102 H C 1.911 177.111 175.328 -0.213 0.000 1.079 102 H CA 1.435 57.360 56.048 -0.205 0.000 1.322 102 H CB 0.393 30.151 29.762 -0.007 0.000 1.388 102 H HN 0.530 nan 8.280 nan 0.000 0.538 103 E N 0.000 120.125 120.200 -0.126 0.000 2.514 103 E HA 0.104 4.453 4.350 -0.001 0.000 0.215 103 E C 0.256 176.787 176.600 -0.114 0.000 0.946 103 E CA -0.015 56.327 56.400 -0.097 0.000 1.038 103 E CB 1.356 31.013 29.700 -0.072 0.000 1.069 103 E HN 0.116 nan 8.360 nan 0.000 0.503 104 V N -2.647 117.162 119.914 -0.176 0.000 3.074 104 V HA 0.953 5.073 4.120 -0.001 0.000 0.314 104 V C 0.202 176.190 176.094 -0.178 0.000 1.117 104 V CA -0.039 62.175 62.300 -0.144 0.000 1.014 104 V CB 1.296 33.053 31.823 -0.110 0.000 1.057 104 V HN 0.227 nan 8.190 nan 0.000 0.438 105 G N 1.525 110.259 108.800 -0.111 0.000 2.566 105 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.599 105 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.599 105 G C 0.115 174.984 174.900 -0.051 0.000 1.292 105 G CA 0.279 45.328 45.100 -0.086 0.000 0.922 105 G HN 1.381 nan 8.290 nan 0.000 0.514 106 K N -0.154 120.230 120.400 -0.026 0.000 2.147 106 K HA 0.022 4.341 4.320 -0.001 0.000 0.205 106 K C 1.174 177.783 176.600 0.014 0.000 1.049 106 K CA 1.589 57.875 56.287 -0.002 0.000 0.936 106 K CB -0.086 32.414 32.500 -0.000 0.000 0.722 106 K HN 0.440 nan 8.250 nan 0.000 0.446 107 R N 1.073 121.588 120.500 0.025 0.000 2.585 107 R HA 0.271 4.611 4.340 -0.001 0.000 0.278 107 R C -2.683 173.641 176.300 0.040 0.000 1.663 107 R CA -2.001 54.140 56.100 0.068 0.000 1.592 107 R CB 1.579 31.969 30.300 0.150 0.000 1.200 107 R HN 0.053 nan 8.270 nan 0.000 0.611 108 P HA -0.101 nan 4.420 nan 0.000 0.264 108 P C 0.265 177.607 177.300 0.069 0.000 1.193 108 P CA -0.087 62.949 63.100 -0.106 0.000 0.763 108 P CB 0.486 32.155 31.700 -0.051 0.000 0.810 109 W N 3.024 124.359 121.300 0.059 0.000 2.363 109 W HA -0.096 4.574 4.660 0.015 0.000 0.296 109 W C 1.851 178.480 176.519 0.183 0.000 1.212 109 W CA 0.529 57.921 57.345 0.079 0.000 1.260 109 W CB -1.520 27.928 29.460 -0.020 0.000 1.131 109 W HN 0.366 nan 8.180 nan 0.000 0.530 110 I N 0.490 121.327 120.570 0.445 0.000 2.264 110 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 110 I C 1.846 178.176 176.117 0.355 0.000 1.111 110 I CA 2.103 63.661 61.300 0.430 0.000 1.382 110 I CB -0.704 37.456 38.000 0.266 0.000 1.060 110 I HN -0.073 nan 8.210 nan 0.000 0.418 111 T N -2.581 112.104 114.554 0.218 0.000 3.269 111 T HA 0.315 4.664 4.350 -0.001 0.000 0.269 111 T C 1.434 176.215 174.700 0.135 0.000 0.993 111 T CA 0.090 62.282 62.100 0.154 0.000 0.909 111 T CB 0.244 69.162 68.868 0.084 0.000 1.115 111 T HN 0.321 nan 8.240 nan 0.000 0.543 112 G N 2.886 111.791 108.800 0.176 0.000 2.440 112 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 112 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 112 G C 1.372 176.329 174.900 0.095 0.000 1.154 112 G CA 1.156 46.346 45.100 0.151 0.000 0.767 112 G HN 0.676 nan 8.290 nan 0.000 0.552 113 D N 1.126 121.584 120.400 0.095 0.000 2.097 113 D HA -0.126 4.513 4.640 -0.001 0.000 0.195 113 D C 1.980 178.314 176.300 0.057 0.000 0.989 113 D CA 1.397 55.440 54.000 0.072 0.000 0.827 113 D CB -0.892 39.954 40.800 0.076 0.000 0.966 113 D HN 0.462 nan 8.370 nan 0.000 0.456 114 E N 0.354 120.593 120.200 0.065 0.000 2.268 114 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 114 E C 2.147 178.760 176.600 0.022 0.000 0.995 114 E CA 1.150 57.578 56.400 0.047 0.000 0.836 114 E CB -0.114 29.616 29.700 0.051 0.000 0.763 114 E HN 0.458 nan 8.360 nan 0.000 0.491 115 S N 1.118 116.826 115.700 0.014 0.000 2.447 115 S HA -0.113 4.356 4.470 -0.001 0.000 0.233 115 S C 1.930 176.479 174.600 -0.085 0.000 1.006 115 S CA 0.993 59.180 58.200 -0.021 0.000 0.957 115 S CB -0.434 62.759 63.200 -0.011 0.000 0.773 115 S HN 0.481 nan 8.310 nan 0.000 0.507 116 I N -2.977 117.541 120.570 -0.087 0.000 4.327 116 I HA 0.460 4.629 4.170 -0.001 0.000 0.331 116 I C 1.710 177.811 176.117 -0.028 0.000 1.348 116 I CA -0.245 60.973 61.300 -0.137 0.000 1.152 116 I CB 0.326 38.188 38.000 -0.230 0.000 1.151 116 I HN 0.096 nan 8.210 nan 0.000 0.410 117 V N 2.553 122.473 119.914 0.010 0.000 2.594 117 V HA -0.127 3.992 4.120 -0.001 0.000 0.253 117 V C 2.459 178.575 176.094 0.036 0.000 1.069 117 V CA 2.469 64.797 62.300 0.046 0.000 1.082 117 V CB -0.738 31.122 31.823 0.063 0.000 0.680 117 V HN 0.619 nan 8.190 nan 0.000 0.469 118 G N -0.157 108.654 108.800 0.018 0.000 2.475 118 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.220 118 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.220 118 G C 1.439 176.346 174.900 0.012 0.000 1.125 118 G CA 1.177 46.285 45.100 0.013 0.000 0.755 118 G HN 0.558 nan 8.290 nan 0.000 0.565 119 L N -0.005 121.231 121.223 0.021 0.000 2.551 119 L HA 0.099 4.438 4.340 -0.001 0.000 0.228 119 L C 2.487 179.355 176.870 -0.003 0.000 1.153 119 L CA 0.145 55.005 54.840 0.034 0.000 0.851 119 L CB -0.155 41.952 42.059 0.080 0.000 0.959 119 L HN 0.174 nan 8.230 nan 0.000 0.451 120 M N -0.978 118.616 119.600 -0.009 0.000 2.510 120 M HA -0.007 4.472 4.480 -0.001 0.000 0.256 120 M C 1.911 178.148 176.300 -0.105 0.000 1.132 120 M CA 0.875 56.142 55.300 -0.056 0.000 1.105 120 M CB -0.263 32.362 32.600 0.042 0.000 1.375 120 M HN 0.105 nan 8.290 nan 0.000 0.477 121 K N 0.654 121.014 120.400 -0.066 0.000 2.044 121 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 121 K C 1.315 177.823 176.600 -0.154 0.000 1.049 121 K CA 1.605 57.841 56.287 -0.086 0.000 0.927 121 K CB -0.085 32.384 32.500 -0.052 0.000 0.713 121 K HN 0.240 nan 8.250 nan 0.000 0.443 122 D N 0.397 120.710 120.400 -0.145 0.000 2.234 122 D HA -0.027 4.612 4.640 -0.001 0.000 0.205 122 D C 1.825 177.953 176.300 -0.286 0.000 0.962 122 D CA 0.740 54.631 54.000 -0.182 0.000 0.855 122 D CB -0.011 40.724 40.800 -0.109 0.000 0.951 122 D HN 0.192 nan 8.370 nan 0.000 0.500 123 I N 0.531 120.921 120.570 -0.299 0.000 2.252 123 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 123 I C 2.199 178.000 176.117 -0.527 0.000 1.102 123 I CA 0.890 61.945 61.300 -0.408 0.000 1.385 123 I CB 0.018 37.745 38.000 -0.456 0.000 1.064 123 I HN -0.042 nan 8.210 nan 0.000 0.414 124 V N -2.142 117.452 119.914 -0.533 0.000 3.660 124 V HA 0.475 4.594 4.120 -0.001 0.000 0.276 124 V C 1.209 176.945 176.094 -0.596 0.000 1.317 124 V CA 0.220 62.141 62.300 -0.631 0.000 1.097 124 V CB -0.416 30.964 31.823 -0.737 0.000 0.863 124 V HN 0.498 nan 8.190 nan 0.000 0.438 125 G N 0.379 108.884 108.800 -0.492 0.000 2.324 125 G HA2 0.196 4.155 3.960 -0.001 0.000 0.292 125 G HA3 0.196 4.155 3.960 -0.001 0.000 0.292 125 G C 0.023 174.762 174.900 -0.268 0.000 1.079 125 G CA 0.523 45.376 45.100 -0.411 0.000 1.026 125 G HN 1.769 nan 8.290 nan 0.000 0.506 126 A N -0.425 122.287 122.820 -0.180 0.000 2.569 126 A HA 0.854 5.173 4.320 -0.001 0.000 0.290 126 A C -0.043 177.525 177.584 -0.026 0.000 1.136 126 A CA -0.475 51.543 52.037 -0.031 0.000 0.710 126 A CB 0.993 20.067 19.000 0.123 0.000 1.303 126 A HN 0.522 nan 8.150 nan 0.000 0.413 127 N N 0.057 118.745 118.700 -0.021 0.000 2.445 127 N HA 0.287 5.026 4.740 -0.001 0.000 0.264 127 N C 0.557 176.083 175.510 0.027 0.000 1.227 127 N CA -0.401 52.624 53.050 -0.042 0.000 0.963 127 N CB 0.821 39.246 38.487 -0.103 0.000 1.188 127 N HN 0.761 nan 8.380 nan 0.000 0.491 128 E N 0.543 120.752 120.200 0.015 0.000 2.160 128 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 128 E C 0.738 177.367 176.600 0.048 0.000 0.991 128 E CA 1.113 57.535 56.400 0.037 0.000 0.810 128 E CB 0.077 29.791 29.700 0.023 0.000 0.742 128 E HN 0.415 nan 8.360 nan 0.000 0.466 129 K N 0.374 120.793 120.400 0.032 0.000 2.432 129 K HA -0.057 4.262 4.320 -0.001 0.000 0.196 129 K C 1.260 177.880 176.600 0.034 0.000 1.038 129 K CA 0.553 56.858 56.287 0.030 0.000 0.986 129 K CB 0.206 32.716 32.500 0.016 0.000 0.782 129 K HN 0.128 nan 8.250 nan 0.000 0.485 130 E N 0.174 120.413 120.200 0.064 0.000 2.474 130 E HA 0.119 4.468 4.350 -0.001 0.000 0.195 130 E C -0.173 176.529 176.600 0.170 0.000 1.039 130 E CA 0.118 56.559 56.400 0.068 0.000 0.881 130 E CB 0.487 30.290 29.700 0.172 0.000 0.970 130 E HN 0.174 nan 8.360 nan 0.000 0.486 131 I N 0.870 121.553 120.570 0.188 0.000 2.465 131 I HA 0.438 4.607 4.170 -0.001 0.000 0.291 131 I C -0.602 175.596 176.117 0.135 0.000 1.014 131 I CA -0.908 60.542 61.300 0.251 0.000 1.093 131 I CB 2.004 40.181 38.000 0.296 0.000 1.267 131 I HN -0.160 nan 8.210 nan 0.000 0.431 132 A N 7.164 130.031 122.820 0.078 0.000 2.355 132 A HA 0.842 5.161 4.320 -0.001 0.000 0.317 132 A C -0.954 176.615 177.584 -0.024 0.000 1.094 132 A CA -0.534 51.521 52.037 0.031 0.000 0.764 132 A CB 1.081 20.091 19.000 0.017 0.000 1.230 132 A HN 0.688 nan 8.150 nan 0.000 0.448 133 L N 3.548 124.778 121.223 0.012 0.000 2.276 133 L HA 0.740 5.080 4.340 -0.001 0.000 0.286 133 L C -0.130 176.732 176.870 -0.013 0.000 1.024 133 L CA -0.064 54.771 54.840 -0.008 0.000 0.826 133 L CB 0.486 42.575 42.059 0.051 0.000 1.211 133 L HN 0.952 nan 8.230 nan 0.000 0.422 134 M N 1.704 121.273 119.600 -0.052 0.000 2.694 134 M HA 0.470 4.950 4.480 -0.001 0.000 0.276 134 M C -0.854 175.423 176.300 -0.038 0.000 1.167 134 M CA -0.787 54.496 55.300 -0.029 0.000 0.849 134 M CB 1.978 34.574 32.600 -0.007 0.000 1.705 134 M HN 0.467 nan 8.290 nan 0.000 0.504 135 N N -0.032 118.660 118.700 -0.014 0.000 1.175 135 N HA -0.220 4.519 4.740 -0.001 0.000 0.114 135 N C -0.484 175.030 175.510 0.006 0.000 0.804 135 N CA 1.671 54.721 53.050 0.000 0.000 0.858 135 N CB -1.363 37.131 38.487 0.012 0.000 1.032 135 N HN 1.177 nan 8.380 nan 0.000 0.617 136 A N -0.747 122.084 122.820 0.018 0.000 2.479 136 A HA 0.664 4.983 4.320 -0.001 0.000 0.296 136 A C 0.950 178.545 177.584 0.019 0.000 1.121 136 A CA -0.205 51.857 52.037 0.041 0.000 0.743 136 A CB 1.195 20.236 19.000 0.070 0.000 1.323 136 A HN 0.574 nan 8.150 nan 0.000 0.415 137 L N 1.009 122.248 121.223 0.028 0.000 1.970 137 L HA -0.104 4.235 4.340 -0.001 0.000 0.212 137 L C 2.141 179.019 176.870 0.013 0.000 1.071 137 L CA 3.358 58.189 54.840 -0.015 0.000 0.751 137 L CB -1.124 40.925 42.059 -0.016 0.000 0.889 137 L HN 0.767 nan 8.230 nan 0.000 0.432 138 T N -0.854 113.732 114.554 0.054 0.000 2.867 138 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 138 T C 2.020 176.790 174.700 0.118 0.000 1.057 138 T CA 1.344 63.484 62.100 0.066 0.000 1.136 138 T CB -0.431 68.506 68.868 0.115 0.000 0.874 138 T HN 0.226 nan 8.240 nan 0.000 0.466 139 V N 2.625 122.619 119.914 0.133 0.000 2.255 139 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 139 V C 2.467 178.638 176.094 0.128 0.000 1.051 139 V CA 1.660 64.052 62.300 0.153 0.000 1.018 139 V CB -0.650 31.230 31.823 0.095 0.000 0.641 139 V HN 0.435 nan 8.190 nan 0.000 0.445 140 N N 0.048 118.782 118.700 0.057 0.000 2.104 140 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 140 N C 1.655 177.190 175.510 0.042 0.000 1.024 140 N CA 1.336 54.401 53.050 0.026 0.000 0.853 140 N CB -0.663 37.785 38.487 -0.065 0.000 1.008 140 N HN 0.385 nan 8.380 nan 0.000 0.424 141 L N 1.377 122.616 121.223 0.026 0.000 2.013 141 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 141 L C 2.118 178.986 176.870 -0.003 0.000 1.073 141 L CA 1.893 56.737 54.840 0.006 0.000 0.753 141 L CB -0.941 41.083 42.059 -0.058 0.000 0.890 141 L HN 0.298 nan 8.230 nan 0.000 0.432 142 H N -0.461 118.651 119.070 0.070 0.000 2.321 142 H HA -0.108 4.443 4.556 -0.008 0.000 0.300 142 H C 2.364 177.743 175.328 0.085 0.000 1.087 142 H CA 2.078 58.170 56.048 0.075 0.000 1.319 142 H CB -0.297 29.506 29.762 0.069 0.000 1.379 142 H HN 0.368 nan 8.280 nan 0.000 0.501 143 L N 0.246 121.602 121.223 0.221 0.000 2.042 143 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 143 L C 2.683 179.718 176.870 0.274 0.000 1.076 143 L CA 0.911 55.889 54.840 0.230 0.000 0.749 143 L CB -0.495 41.711 42.059 0.244 0.000 0.893 143 L HN 0.160 nan 8.230 nan 0.000 0.432 144 L N -1.351 119.943 121.223 0.117 0.000 2.027 144 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 144 L C 2.715 179.548 176.870 -0.062 0.000 1.074 144 L CA 0.886 55.694 54.840 -0.053 0.000 0.745 144 L CB -0.413 41.488 42.059 -0.263 0.000 0.898 144 L HN 0.273 nan 8.230 nan 0.000 0.433 145 M N -0.399 119.182 119.600 -0.031 0.000 2.213 145 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 145 M C 2.331 178.745 176.300 0.190 0.000 1.062 145 M CA 1.584 56.918 55.300 0.057 0.000 1.105 145 M CB -0.858 31.794 32.600 0.087 0.000 1.385 145 M HN 0.278 nan 8.290 nan 0.000 0.417 146 L N -0.804 120.530 121.223 0.186 0.000 2.191 146 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 146 L C 2.253 179.183 176.870 0.101 0.000 1.103 146 L CA 0.820 55.764 54.840 0.173 0.000 0.769 146 L CB -0.403 41.731 42.059 0.125 0.000 0.908 146 L HN 0.268 nan 8.230 nan 0.000 0.438 147 S N -1.450 114.288 115.700 0.064 0.000 2.468 147 S HA 0.088 4.557 4.470 -0.001 0.000 0.226 147 S C 1.534 175.964 174.600 -0.284 0.000 1.051 147 S CA 0.260 58.404 58.200 -0.092 0.000 0.943 147 S CB 0.006 63.198 63.200 -0.013 0.000 0.810 147 S HN 0.211 nan 8.310 nan 0.000 0.509 148 F N 0.544 120.348 119.950 -0.244 0.000 2.473 148 F HA 0.344 4.868 4.527 -0.005 0.000 0.294 148 F C 0.513 176.273 175.800 -0.067 0.000 1.103 148 F CA 0.013 57.765 58.000 -0.413 0.000 1.442 148 F CB 0.126 38.684 39.000 -0.737 0.000 1.097 148 F HN 0.122 nan 8.300 nan 0.000 0.547 149 F N 2.341 122.324 119.950 0.055 0.000 2.350 149 F HA 0.372 4.898 4.527 -0.002 0.000 0.365 149 F C -0.292 175.504 175.800 -0.006 0.000 1.122 149 F CA -0.998 57.043 58.000 0.068 0.000 1.139 149 F CB -0.085 38.958 39.000 0.072 0.000 1.220 149 F HN -0.236 nan 8.300 nan 0.000 0.499 150 K N 7.793 127.945 120.400 -0.413 0.000 2.753 150 K HA 0.286 4.605 4.320 -0.001 0.000 0.185 150 K C -2.596 173.703 176.600 -0.503 0.000 1.071 150 K CA -1.647 54.395 56.287 -0.409 0.000 0.999 150 K CB 0.766 33.194 32.500 -0.120 0.000 1.244 150 K HN 0.344 nan 8.250 nan 0.000 0.594 151 P HA 0.015 nan 4.420 nan 0.000 0.272 151 P C -0.253 176.924 177.300 -0.205 0.000 1.223 151 P CA -0.020 62.767 63.100 -0.522 0.000 0.784 151 P CB 1.100 32.434 31.700 -0.610 0.000 0.923 152 T N -2.129 112.400 114.554 -0.042 0.000 2.887 152 T HA 0.452 4.802 4.350 -0.001 0.000 0.292 152 T C -2.174 172.568 174.700 0.070 0.000 1.087 152 T CA -2.037 60.064 62.100 0.002 0.000 1.009 152 T CB 1.074 69.948 68.868 0.011 0.000 1.203 152 T HN 0.004 nan 8.240 nan 0.000 0.518 153 P HA -0.049 nan 4.420 nan 0.000 0.216 153 P C 1.240 178.624 177.300 0.140 0.000 1.150 153 P CA 1.230 64.339 63.100 0.015 0.000 0.843 153 P CB 0.122 31.820 31.700 -0.004 0.000 0.787 154 K N -1.493 118.995 120.400 0.146 0.000 2.137 154 K HA 0.024 4.343 4.320 -0.001 0.000 0.202 154 K C 1.200 177.914 176.600 0.190 0.000 1.052 154 K CA 0.515 56.898 56.287 0.160 0.000 0.961 154 K CB 0.234 32.778 32.500 0.074 0.000 0.741 154 K HN -0.012 nan 8.250 nan 0.000 0.452 155 R N 0.397 121.001 120.500 0.172 0.000 2.472 155 R HA 0.090 4.429 4.340 -0.001 0.000 0.294 155 R C -0.821 175.539 176.300 0.101 0.000 1.243 155 R CA -0.193 55.934 56.100 0.046 0.000 1.023 155 R CB 0.657 30.962 30.300 0.009 0.000 1.157 155 R HN 0.122 nan 8.270 nan 0.000 0.530 156 Y N 0.493 120.833 120.300 0.067 0.000 2.590 156 Y HA 0.433 4.982 4.550 -0.002 0.000 0.263 156 Y C -0.364 175.701 175.900 0.275 0.000 1.069 156 Y CA -0.809 57.359 58.100 0.114 0.000 1.242 156 Y CB 0.230 38.727 38.460 0.061 0.000 1.357 156 Y HN 0.044 nan 8.280 nan 0.000 0.556 157 K N 2.015 122.269 120.400 -0.244 0.000 2.202 157 K HA 0.519 4.838 4.320 -0.001 0.000 0.264 157 K C -0.809 175.799 176.600 0.013 0.000 1.010 157 K CA -0.354 55.866 56.287 -0.112 0.000 0.940 157 K CB 1.430 33.771 32.500 -0.266 0.000 0.983 157 K HN 0.149 nan 8.250 nan 0.000 0.475 158 I N 3.070 123.597 120.570 -0.071 0.000 2.406 158 I HA 0.197 4.367 4.170 -0.001 0.000 0.290 158 I C -0.933 175.130 176.117 -0.089 0.000 0.999 158 I CA -1.024 60.194 61.300 -0.137 0.000 1.124 158 I CB 1.393 39.200 38.000 -0.322 0.000 1.289 158 I HN 0.306 nan 8.210 nan 0.000 0.441 159 L N 8.616 129.808 121.223 -0.051 0.000 2.282 159 L HA 0.724 5.063 4.340 -0.001 0.000 0.288 159 L C -0.721 176.153 176.870 0.005 0.000 1.033 159 L CA -0.133 54.702 54.840 -0.008 0.000 0.807 159 L CB 1.123 43.197 42.059 0.025 0.000 1.209 159 L HN 0.570 nan 8.230 nan 0.000 0.423 160 L N 1.780 122.964 121.223 -0.065 0.000 2.502 160 L HA 0.723 5.062 4.340 -0.001 0.000 0.253 160 L C -0.868 175.702 176.870 -0.499 0.000 1.070 160 L CA -0.955 53.693 54.840 -0.321 0.000 0.871 160 L CB 1.573 43.478 42.059 -0.255 0.000 1.487 160 L HN 0.632 nan 8.230 nan 0.000 0.408 161 E N 1.464 121.107 120.200 -0.928 0.000 2.366 161 E HA 0.477 4.826 4.350 -0.001 0.000 0.266 161 E C -0.294 176.198 176.600 -0.180 0.000 1.051 161 E CA -0.275 55.791 56.400 -0.556 0.000 0.884 161 E CB 1.659 31.007 29.700 -0.587 0.000 1.006 161 E HN 0.853 nan 8.360 nan 0.000 0.417 162 A N 2.971 125.751 122.820 -0.067 0.000 2.425 162 A HA 0.115 4.434 4.320 -0.001 0.000 0.242 162 A C 0.281 177.899 177.584 0.057 0.000 1.077 162 A CA 0.193 52.239 52.037 0.014 0.000 0.781 162 A CB -0.122 18.889 19.000 0.018 0.000 1.020 162 A HN 0.802 nan 8.150 nan 0.000 0.494 163 K N -1.057 119.397 120.400 0.090 0.000 3.071 163 K HA -0.192 4.127 4.320 -0.001 0.000 0.265 163 K C 0.494 177.294 176.600 0.334 0.000 1.060 163 K CA 0.337 56.707 56.287 0.138 0.000 0.767 163 K CB -2.205 30.368 32.500 0.122 0.000 1.241 163 K HN 1.177 nan 8.250 nan 0.000 0.486 164 A N 0.495 123.459 122.820 0.240 0.000 2.409 164 A HA 0.296 4.616 4.320 -0.001 0.000 0.246 164 A C 0.246 177.903 177.584 0.122 0.000 1.099 164 A CA -0.221 51.964 52.037 0.246 0.000 0.789 164 A CB 0.135 19.192 19.000 0.095 0.000 1.053 164 A HN 0.320 nan 8.150 nan 0.000 0.503 165 F N 1.956 121.779 119.950 -0.211 0.000 2.607 165 F HA 0.175 4.701 4.527 -0.002 0.000 0.374 165 F C -1.027 174.491 175.800 -0.469 0.000 1.104 165 F CA -1.033 56.532 58.000 -0.724 0.000 1.296 165 F CB 0.635 39.186 39.000 -0.748 0.000 1.085 165 F HN 0.389 nan 8.300 nan 0.000 0.584 166 P HA -0.213 nan 4.420 nan 0.000 0.216 166 P C 1.732 178.536 177.300 -0.826 0.000 1.153 166 P CA 1.790 64.293 63.100 -0.996 0.000 0.858 166 P CB 0.033 31.117 31.700 -1.026 0.000 0.789 167 S N -0.350 115.147 115.700 -0.339 0.000 2.368 167 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 167 S C 1.510 176.129 174.600 0.033 0.000 1.030 167 S CA 1.927 60.139 58.200 0.019 0.000 0.999 167 S CB -1.017 62.347 63.200 0.274 0.000 0.844 167 S HN 0.094 nan 8.310 nan 0.000 0.459 168 D N -0.547 119.884 120.400 0.051 0.000 2.117 168 D HA -0.079 4.560 4.640 -0.001 0.000 0.197 168 D C 1.763 178.051 176.300 -0.020 0.000 0.987 168 D CA 1.465 55.469 54.000 0.006 0.000 0.829 168 D CB -0.385 40.430 40.800 0.025 0.000 0.961 168 D HN 0.615 nan 8.370 nan 0.000 0.460 169 H N -0.921 118.056 119.070 -0.155 0.000 2.290 169 H HA -0.200 4.354 4.556 -0.003 0.000 0.298 169 H C 1.485 176.816 175.328 0.004 0.000 1.087 169 H CA 1.711 57.678 56.048 -0.135 0.000 1.291 169 H CB -0.069 29.547 29.762 -0.243 0.000 1.369 169 H HN 0.142 nan 8.280 nan 0.000 0.492 170 Y N -0.054 120.337 120.300 0.151 0.000 2.242 170 Y HA -0.052 4.495 4.550 -0.005 0.000 0.291 170 Y C 2.751 178.702 175.900 0.085 0.000 1.137 170 Y CA 0.750 58.919 58.100 0.115 0.000 1.181 170 Y CB -1.220 37.305 38.460 0.108 0.000 0.989 170 Y HN 0.406 nan 8.280 nan 0.000 0.527 171 A N 0.303 123.240 122.820 0.195 0.000 1.877 171 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 171 A C 2.345 179.947 177.584 0.029 0.000 1.186 171 A CA 1.773 53.836 52.037 0.044 0.000 0.620 171 A CB -1.076 17.722 19.000 -0.337 0.000 0.822 171 A HN 0.417 nan 8.150 nan 0.000 0.443 172 I N -0.869 119.669 120.570 -0.053 0.000 2.202 172 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 172 I C 2.562 178.637 176.117 -0.069 0.000 1.091 172 I CA 1.706 62.938 61.300 -0.112 0.000 1.368 172 I CB -0.336 37.554 38.000 -0.183 0.000 1.058 172 I HN 0.494 nan 8.210 nan 0.000 0.410 173 E N 0.872 121.043 120.200 -0.049 0.000 2.058 173 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 173 E C 2.270 178.914 176.600 0.074 0.000 0.997 173 E CA 2.010 58.411 56.400 0.002 0.000 0.801 173 E CB 0.050 29.777 29.700 0.046 0.000 0.746 173 E HN 0.543 nan 8.360 nan 0.000 0.450 174 S N 0.028 115.804 115.700 0.127 0.000 2.402 174 S HA -0.145 4.325 4.470 -0.001 0.000 0.229 174 S C 1.938 176.634 174.600 0.160 0.000 1.021 174 S CA 0.563 58.845 58.200 0.137 0.000 0.974 174 S CB -0.149 63.141 63.200 0.150 0.000 0.800 174 S HN 0.204 nan 8.310 nan 0.000 0.484 175 Q N 1.315 121.234 119.800 0.199 0.000 2.084 175 Q HA 0.032 4.371 4.340 -0.001 0.000 0.202 175 Q C 2.361 178.571 176.000 0.350 0.000 0.978 175 Q CA 1.331 57.288 55.803 0.257 0.000 0.844 175 Q CB -0.595 28.243 28.738 0.167 0.000 0.898 175 Q HN 0.595 nan 8.270 nan 0.000 0.426 176 L N 0.408 121.759 121.223 0.214 0.000 2.056 176 L HA -0.216 4.123 4.340 -0.001 0.000 0.207 176 L C 2.531 179.554 176.870 0.254 0.000 1.078 176 L CA 1.161 56.170 54.840 0.282 0.000 0.749 176 L CB -0.389 41.752 42.059 0.137 0.000 0.901 176 L HN 0.232 nan 8.230 nan 0.000 0.433 177 Q N -0.424 119.471 119.800 0.158 0.000 2.124 177 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 177 Q C 2.243 178.292 176.000 0.082 0.000 0.977 177 Q CA 1.168 57.033 55.803 0.104 0.000 0.850 177 Q CB -0.222 28.557 28.738 0.068 0.000 0.901 177 Q HN 0.304 nan 8.270 nan 0.000 0.429 178 L N 0.263 121.531 121.223 0.075 0.000 2.127 178 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 178 L C 1.628 178.403 176.870 -0.157 0.000 1.089 178 L CA 1.781 56.589 54.840 -0.054 0.000 0.757 178 L CB -0.236 41.770 42.059 -0.088 0.000 0.899 178 L HN 0.319 nan 8.230 nan 0.000 0.434 179 H N -1.183 117.954 119.070 0.111 0.000 2.529 179 H HA 0.291 4.845 4.556 -0.002 0.000 0.277 179 H C 1.408 176.770 175.328 0.056 0.000 1.004 179 H CA 0.602 56.696 56.048 0.077 0.000 1.167 179 H CB 0.072 29.892 29.762 0.098 0.000 1.445 179 H HN 0.402 nan 8.280 nan 0.000 0.554 180 G N 1.577 110.454 108.800 0.128 0.000 2.198 180 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 180 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 180 G C 0.148 175.098 174.900 0.085 0.000 1.025 180 G CA 0.071 45.219 45.100 0.080 0.000 0.769 180 G HN 0.280 nan 8.290 nan 0.000 0.507 181 L N 0.366 121.669 121.223 0.134 0.000 2.350 181 L HA 0.302 4.641 4.340 -0.001 0.000 0.275 181 L C 1.016 177.942 176.870 0.093 0.000 1.099 181 L CA -0.962 53.948 54.840 0.117 0.000 0.808 181 L CB 0.900 43.084 42.059 0.208 0.000 1.149 181 L HN 0.230 nan 8.230 nan 0.000 0.442 182 N N 3.036 121.773 118.700 0.061 0.000 2.434 182 N HA -0.041 4.698 4.740 -0.001 0.000 0.268 182 N C 0.887 176.447 175.510 0.083 0.000 1.256 182 N CA -0.220 52.865 53.050 0.058 0.000 0.914 182 N CB 0.858 39.367 38.487 0.036 0.000 1.088 182 N HN 0.495 nan 8.380 nan 0.000 0.478 183 I N 3.444 124.056 120.570 0.070 0.000 2.179 183 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 183 I C 2.191 178.345 176.117 0.061 0.000 1.088 183 I CA 1.147 62.485 61.300 0.063 0.000 1.357 183 I CB -1.122 36.908 38.000 0.051 0.000 1.051 183 I HN 0.690 nan 8.210 nan 0.000 0.409 184 E N 0.958 121.194 120.200 0.060 0.000 2.118 184 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 184 E C 1.978 178.620 176.600 0.070 0.000 0.992 184 E CA 1.429 57.863 56.400 0.058 0.000 0.804 184 E CB 0.127 29.857 29.700 0.051 0.000 0.741 184 E HN 0.533 nan 8.360 nan 0.000 0.458 185 E N -0.691 119.563 120.200 0.090 0.000 2.170 185 E HA -0.024 4.325 4.350 -0.001 0.000 0.191 185 E C 1.819 178.536 176.600 0.195 0.000 0.981 185 E CA 0.879 57.358 56.400 0.131 0.000 0.830 185 E CB 0.332 30.109 29.700 0.130 0.000 0.775 185 E HN 0.080 nan 8.360 nan 0.000 0.470 186 S N 0.182 115.995 115.700 0.189 0.000 2.497 186 S HA 0.156 4.625 4.470 -0.001 0.000 0.218 186 S C 0.795 175.448 174.600 0.088 0.000 1.023 186 S CA -0.173 58.168 58.200 0.235 0.000 0.913 186 S CB 0.388 63.780 63.200 0.319 0.000 0.800 186 S HN 0.124 nan 8.310 nan 0.000 0.505 187 M N 3.045 122.670 119.600 0.041 0.000 2.365 187 M HA 0.359 4.838 4.480 -0.001 0.000 0.350 187 M C -0.597 175.690 176.300 -0.020 0.000 1.274 187 M CA -0.537 54.747 55.300 -0.027 0.000 1.252 187 M CB 0.182 32.746 32.600 -0.061 0.000 1.297 187 M HN -0.134 nan 8.290 nan 0.000 0.438 188 R N 4.984 125.467 120.500 -0.028 0.000 2.202 188 R HA 0.468 4.807 4.340 -0.001 0.000 0.334 188 R C -1.517 174.770 176.300 -0.020 0.000 1.036 188 R CA 0.363 56.455 56.100 -0.015 0.000 0.878 188 R CB 0.397 30.686 30.300 -0.019 0.000 1.067 188 R HN 0.691 nan 8.270 nan 0.000 0.457 189 M N 6.157 125.753 119.600 -0.007 0.000 2.181 189 M HA 0.400 4.879 4.480 -0.001 0.000 0.323 189 M C -0.564 175.739 176.300 0.004 0.000 1.004 189 M CA -0.539 54.752 55.300 -0.014 0.000 0.941 189 M CB 1.917 34.521 32.600 0.007 0.000 1.579 189 M HN 0.388 nan 8.290 nan 0.000 0.427 190 I N 4.362 124.935 120.570 0.005 0.000 2.379 190 I HA 0.168 4.337 4.170 -0.001 0.000 0.290 190 I C 0.190 176.324 176.117 0.029 0.000 1.063 190 I CA -0.165 61.160 61.300 0.041 0.000 1.351 190 I CB 0.198 38.267 38.000 0.115 0.000 1.410 190 I HN 0.551 nan 8.210 nan 0.000 0.505 191 K N 7.873 128.290 120.400 0.028 0.000 2.110 191 K HA 0.476 4.795 4.320 -0.001 0.000 0.263 191 K C -2.226 174.389 176.600 0.025 0.000 0.975 191 K CA -1.589 54.711 56.287 0.021 0.000 0.895 191 K CB 1.004 33.516 32.500 0.019 0.000 1.060 191 K HN 0.324 nan 8.250 nan 0.000 0.448 192 P HA 0.101 nan 4.420 nan 0.000 0.272 192 P C -0.503 176.804 177.300 0.011 0.000 1.240 192 P CA -0.251 62.859 63.100 0.016 0.000 0.791 192 P CB 0.611 32.311 31.700 -0.000 0.000 0.978 193 R N 0.175 120.681 120.500 0.009 0.000 2.738 193 R HA 0.083 4.422 4.340 -0.001 0.000 0.268 193 R C 0.546 176.846 176.300 -0.000 0.000 1.062 193 R CA -0.303 55.800 56.100 0.005 0.000 1.158 193 R CB -0.014 30.288 30.300 0.003 0.000 1.046 193 R HN 0.466 nan 8.270 nan 0.000 0.493 194 E N 0.395 120.595 120.200 -0.000 0.000 2.529 194 E HA -0.020 4.329 4.350 -0.001 0.000 0.259 194 E C 0.813 177.409 176.600 -0.006 0.000 0.966 194 E CA 1.724 58.123 56.400 -0.002 0.000 0.937 194 E CB 0.210 29.910 29.700 -0.001 0.000 0.923 194 E HN 0.700 nan 8.360 nan 0.000 0.468 195 G N 3.441 112.235 108.800 -0.009 0.000 2.159 195 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.256 195 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.256 195 G C -0.024 174.865 174.900 -0.019 0.000 0.977 195 G CA 0.447 45.539 45.100 -0.014 0.000 0.652 195 G HN 0.515 nan 8.290 nan 0.000 0.531 196 E N -0.825 119.364 120.200 -0.018 0.000 2.277 196 E HA 0.557 4.906 4.350 -0.001 0.000 0.266 196 E C 0.458 177.040 176.600 -0.030 0.000 0.901 196 E CA -0.716 55.670 56.400 -0.024 0.000 0.782 196 E CB 1.466 31.156 29.700 -0.016 0.000 1.228 196 E HN 0.288 nan 8.360 nan 0.000 0.424 197 E N 0.158 120.332 120.200 -0.044 0.000 2.372 197 E HA 0.023 4.372 4.350 -0.001 0.000 0.201 197 E C 0.365 176.923 176.600 -0.070 0.000 0.938 197 E CA 0.361 56.727 56.400 -0.058 0.000 0.944 197 E CB 0.767 30.422 29.700 -0.075 0.000 0.937 197 E HN 0.541 nan 8.360 nan 0.000 0.495 198 T N -0.825 113.695 114.554 -0.057 0.000 2.912 198 T HA 0.550 4.900 4.350 -0.001 0.000 0.280 198 T C 0.197 174.904 174.700 0.012 0.000 0.989 198 T CA -0.759 61.311 62.100 -0.050 0.000 0.995 198 T CB 1.305 70.131 68.868 -0.070 0.000 1.077 198 T HN -0.110 nan 8.240 nan 0.000 0.531 199 L N 0.866 122.141 121.223 0.086 0.000 2.334 199 L HA 0.527 4.866 4.340 -0.001 0.000 0.275 199 L C 0.703 177.635 176.870 0.103 0.000 1.036 199 L CA -1.143 53.783 54.840 0.143 0.000 0.807 199 L CB 1.286 43.529 42.059 0.307 0.000 1.231 199 L HN 0.581 nan 8.230 nan 0.000 0.438 200 R N 1.426 121.965 120.500 0.065 0.000 2.297 200 R HA 0.157 4.496 4.340 -0.001 0.000 0.308 200 R C 0.923 177.242 176.300 0.032 0.000 1.029 200 R CA -0.609 55.510 56.100 0.031 0.000 0.929 200 R CB 1.459 31.766 30.300 0.010 0.000 1.046 200 R HN 0.534 nan 8.270 nan 0.000 0.461 201 I N 3.424 123.998 120.570 0.008 0.000 2.194 201 I HA -0.329 3.841 4.170 -0.001 0.000 0.246 201 I C 2.293 178.387 176.117 -0.038 0.000 1.093 201 I CA 1.806 63.094 61.300 -0.020 0.000 1.355 201 I CB -0.168 37.796 38.000 -0.060 0.000 1.046 201 I HN 0.719 nan 8.210 nan 0.000 0.413 202 E N -0.176 120.004 120.200 -0.033 0.000 2.110 202 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 202 E C 1.468 178.052 176.600 -0.026 0.000 0.988 202 E CA 1.764 58.144 56.400 -0.034 0.000 0.804 202 E CB -0.817 28.867 29.700 -0.028 0.000 0.745 202 E HN 0.505 nan 8.360 nan 0.000 0.458 203 D N 1.251 121.644 120.400 -0.011 0.000 2.117 203 D HA -0.026 4.613 4.640 -0.001 0.000 0.198 203 D C 2.289 178.585 176.300 -0.008 0.000 0.982 203 D CA 0.867 54.866 54.000 -0.002 0.000 0.828 203 D CB -0.262 40.547 40.800 0.015 0.000 0.967 203 D HN 0.284 nan 8.370 nan 0.000 0.464 204 I N 0.680 121.242 120.570 -0.015 0.000 2.179 204 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 204 I C 2.372 178.436 176.117 -0.089 0.000 1.088 204 I CA 0.796 62.062 61.300 -0.055 0.000 1.357 204 I CB -0.198 37.724 38.000 -0.130 0.000 1.051 204 I HN -0.025 nan 8.210 nan 0.000 0.409 205 L N 0.231 121.401 121.223 -0.087 0.000 2.141 205 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 205 L C 2.578 179.411 176.870 -0.062 0.000 1.094 205 L CA 1.308 56.096 54.840 -0.087 0.000 0.763 205 L CB -0.666 41.344 42.059 -0.081 0.000 0.908 205 L HN 0.348 nan 8.230 nan 0.000 0.437 206 E N 0.461 120.634 120.200 -0.045 0.000 2.051 206 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 206 E C 2.250 178.831 176.600 -0.031 0.000 0.991 206 E CA 1.496 57.877 56.400 -0.032 0.000 0.799 206 E CB 0.131 29.818 29.700 -0.022 0.000 0.748 206 E HN 0.239 nan 8.360 nan 0.000 0.449 207 V N 1.358 121.255 119.914 -0.028 0.000 2.332 207 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 207 V C 2.389 178.461 176.094 -0.037 0.000 1.055 207 V CA 1.784 64.069 62.300 -0.024 0.000 1.038 207 V CB -0.422 31.396 31.823 -0.008 0.000 0.651 207 V HN 0.344 nan 8.190 nan 0.000 0.450 208 I N -0.061 120.476 120.570 -0.055 0.000 2.179 208 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 208 I C 2.641 178.725 176.117 -0.055 0.000 1.088 208 I CA 1.796 63.056 61.300 -0.066 0.000 1.357 208 I CB -0.389 37.555 38.000 -0.094 0.000 1.051 208 I HN 0.336 nan 8.210 nan 0.000 0.409 209 E N 1.615 121.785 120.200 -0.050 0.000 2.077 209 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 209 E C 2.055 178.635 176.600 -0.034 0.000 0.989 209 E CA 1.690 58.065 56.400 -0.041 0.000 0.800 209 E CB -0.025 29.653 29.700 -0.038 0.000 0.746 209 E HN 0.313 nan 8.360 nan 0.000 0.452 210 K N -0.307 120.075 120.400 -0.030 0.000 2.116 210 K HA -0.015 4.305 4.320 -0.001 0.000 0.203 210 K C 1.727 178.312 176.600 -0.026 0.000 1.052 210 K CA 1.323 57.596 56.287 -0.023 0.000 0.952 210 K CB 0.086 32.575 32.500 -0.017 0.000 0.729 210 K HN 0.185 nan 8.250 nan 0.000 0.446 211 E N -0.463 119.717 120.200 -0.033 0.000 2.489 211 E HA 0.047 4.396 4.350 -0.001 0.000 0.204 211 E C 1.762 178.327 176.600 -0.058 0.000 1.006 211 E CA -0.061 56.313 56.400 -0.043 0.000 0.936 211 E CB 0.710 30.384 29.700 -0.042 0.000 1.002 211 E HN 0.317 nan 8.360 nan 0.000 0.488 212 G N 2.186 110.954 108.800 -0.054 0.000 2.469 212 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.220 212 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.220 212 G C 1.191 176.053 174.900 -0.062 0.000 1.136 212 G CA 1.045 46.110 45.100 -0.059 0.000 0.759 212 G HN 0.145 nan 8.290 nan 0.000 0.562 213 D N 0.434 120.802 120.400 -0.053 0.000 2.218 213 D HA -0.099 4.540 4.640 -0.001 0.000 0.204 213 D C 2.767 179.031 176.300 -0.061 0.000 0.976 213 D CA 1.499 55.471 54.000 -0.047 0.000 0.853 213 D CB -0.126 40.656 40.800 -0.029 0.000 0.939 213 D HN 0.531 nan 8.370 nan 0.000 0.481 214 S N -0.629 115.013 115.700 -0.096 0.000 2.556 214 S HA 0.144 4.613 4.470 -0.001 0.000 0.216 214 S C 0.774 175.210 174.600 -0.274 0.000 0.970 214 S CA -0.408 57.680 58.200 -0.188 0.000 0.912 214 S CB 0.114 63.181 63.200 -0.221 0.000 0.790 214 S HN 0.043 nan 8.310 nan 0.000 0.504 215 I N 1.857 122.337 120.570 -0.150 0.000 2.321 215 I HA 0.447 4.616 4.170 -0.001 0.000 0.291 215 I C 1.182 177.289 176.117 -0.016 0.000 0.998 215 I CA -0.567 60.673 61.300 -0.099 0.000 1.227 215 I CB 1.646 39.604 38.000 -0.071 0.000 1.368 215 I HN 0.209 nan 8.210 nan 0.000 0.466 216 A N 6.090 128.960 122.820 0.083 0.000 1.878 216 A HA 0.217 4.536 4.320 -0.001 0.000 0.213 216 A C 0.747 178.494 177.584 0.271 0.000 1.192 216 A CA 0.879 53.033 52.037 0.196 0.000 0.619 216 A CB 0.282 19.491 19.000 0.349 0.000 0.837 216 A HN 0.436 nan 8.150 nan 0.000 0.446 217 V N 0.504 120.570 119.914 0.255 0.000 2.686 217 V HA 0.367 4.486 4.120 -0.001 0.000 0.306 217 V C -1.049 175.088 176.094 0.072 0.000 1.065 217 V CA -0.423 62.022 62.300 0.242 0.000 0.894 217 V CB 1.836 33.851 31.823 0.320 0.000 1.004 217 V HN 0.364 nan 8.190 nan 0.000 0.424 218 I N 5.468 126.042 120.570 0.007 0.000 2.331 218 I HA 0.389 4.559 4.170 -0.001 0.000 0.292 218 I C -0.673 175.342 176.117 -0.171 0.000 0.998 218 I CA -0.432 60.823 61.300 -0.075 0.000 1.267 218 I CB 1.390 39.303 38.000 -0.145 0.000 1.386 218 I HN 0.266 nan 8.210 nan 0.000 0.476 219 L N 8.194 129.351 121.223 -0.110 0.000 2.401 219 L HA 0.496 4.835 4.340 -0.001 0.000 0.263 219 L C -1.503 175.297 176.870 -0.117 0.000 1.004 219 L CA -0.157 54.579 54.840 -0.174 0.000 0.881 219 L CB 0.841 42.854 42.059 -0.077 0.000 1.219 219 L HN 0.377 nan 8.230 nan 0.000 0.441 220 F N 1.504 121.201 119.950 -0.422 0.000 2.483 220 F HA 0.486 5.012 4.527 -0.002 0.000 0.329 220 F C 0.980 176.808 175.800 0.046 0.000 1.064 220 F CA -0.152 57.710 58.000 -0.230 0.000 0.986 220 F CB 2.116 40.940 39.000 -0.294 0.000 1.218 220 F HN 0.538 nan 8.300 nan 0.000 0.484 221 S N 0.471 116.313 115.700 0.236 0.000 2.585 221 S HA 0.351 4.821 4.470 -0.001 0.000 0.273 221 S C 0.950 175.955 174.600 0.675 0.000 1.339 221 S CA -0.240 58.211 58.200 0.418 0.000 1.028 221 S CB 1.257 64.698 63.200 0.401 0.000 0.906 221 S HN 0.865 nan 8.310 nan 0.000 0.528 222 G N 0.895 110.020 108.800 0.542 0.000 2.396 222 G HA2 0.199 4.158 3.960 -0.001 0.000 0.214 222 G HA3 0.199 4.158 3.960 -0.001 0.000 0.214 222 G C 0.030 175.252 174.900 0.536 0.000 1.166 222 G CA 0.411 45.780 45.100 0.448 0.000 0.793 222 G HN 0.692 nan 8.290 nan 0.000 0.533 223 V N 0.650 120.814 119.914 0.416 0.000 2.588 223 V HA 0.288 4.407 4.120 -0.001 0.000 0.304 223 V C -0.803 175.483 176.094 0.320 0.000 1.042 223 V CA -1.154 61.328 62.300 0.303 0.000 0.877 223 V CB 1.785 33.713 31.823 0.175 0.000 0.996 223 V HN 0.399 nan 8.190 nan 0.000 0.425 224 H N 4.640 123.812 119.070 0.171 0.000 2.767 224 H HA 0.097 4.653 4.556 0.001 0.000 0.316 224 H C 0.929 176.274 175.328 0.027 0.000 1.059 224 H CA -0.073 56.103 56.048 0.213 0.000 1.461 224 H CB 1.269 31.141 29.762 0.184 0.000 1.475 224 H HN 0.729 nan 8.280 nan 0.000 0.531 225 F N 4.981 124.597 119.950 -0.556 0.000 2.202 225 F HA -0.204 4.325 4.527 0.004 0.000 0.301 225 F C 0.870 176.603 175.800 -0.112 0.000 1.082 225 F CA 0.790 58.430 58.000 -0.599 0.000 1.313 225 F CB -0.695 38.099 39.000 -0.343 0.000 1.024 225 F HN 0.381 nan 8.300 nan 0.000 0.495 226 Y N 1.643 121.261 120.300 -1.137 0.000 2.301 226 Y HA 0.046 4.596 4.550 0.000 0.000 0.295 226 Y C 2.926 178.693 175.900 -0.222 0.000 1.126 226 Y CA 1.517 59.188 58.100 -0.715 0.000 1.154 226 Y CB -0.975 36.962 38.460 -0.871 0.000 1.075 226 Y HN 0.280 nan 8.280 nan 0.000 0.534 227 T N -3.733 110.913 114.554 0.154 0.000 3.043 227 T HA 0.197 4.546 4.350 -0.001 0.000 0.263 227 T C 1.835 176.508 174.700 -0.044 0.000 1.094 227 T CA 0.899 62.988 62.100 -0.019 0.000 1.127 227 T CB -0.394 68.420 68.868 -0.090 0.000 0.905 227 T HN 0.447 nan 8.240 nan 0.000 0.490 228 G N 1.175 109.968 108.800 -0.012 0.000 2.162 228 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 228 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 228 G C -0.080 174.783 174.900 -0.062 0.000 0.976 228 G CA 0.361 45.441 45.100 -0.034 0.000 0.655 228 G HN 0.952 nan 8.290 nan 0.000 0.533 229 Q N 0.271 119.994 119.800 -0.129 0.000 2.289 229 Q HA 0.316 4.655 4.340 -0.001 0.000 0.273 229 Q C 0.002 175.795 176.000 -0.344 0.000 1.029 229 Q CA -0.416 55.209 55.803 -0.297 0.000 0.896 229 Q CB 0.235 28.665 28.738 -0.513 0.000 1.182 229 Q HN 0.504 nan 8.270 nan 0.000 0.385 230 H N 5.230 124.107 119.070 -0.322 0.000 2.690 230 H HA 0.250 4.805 4.556 -0.001 0.000 0.289 230 H C -1.353 173.830 175.328 -0.242 0.000 1.089 230 H CA -0.671 55.246 56.048 -0.218 0.000 1.299 230 H CB -0.205 29.491 29.762 -0.109 0.000 1.405 230 H HN 0.450 nan 8.280 nan 0.000 0.463 231 F N 2.720 122.607 119.950 -0.106 0.000 2.450 231 F HA 0.064 4.590 4.527 -0.003 0.000 0.339 231 F C 1.447 176.941 175.800 -0.510 0.000 1.146 231 F CA -0.212 57.670 58.000 -0.195 0.000 1.267 231 F CB 0.370 39.403 39.000 0.055 0.000 1.178 231 F HN 0.559 nan 8.300 nan 0.000 0.585 232 N N 3.101 121.671 118.700 -0.216 0.000 2.466 232 N HA 0.062 4.801 4.740 -0.001 0.000 0.263 232 N C 1.063 176.329 175.510 -0.406 0.000 1.178 232 N CA 0.295 53.120 53.050 -0.375 0.000 0.983 232 N CB -0.037 38.279 38.487 -0.285 0.000 1.331 232 N HN 0.621 nan 8.380 nan 0.000 0.500 233 I N 4.230 124.436 120.570 -0.607 0.000 2.127 233 I HA -0.193 3.976 4.170 -0.001 0.000 0.241 233 I C -0.537 175.179 176.117 -0.668 0.000 1.075 233 I CA 1.015 61.847 61.300 -0.781 0.000 1.334 233 I CB -1.009 36.379 38.000 -1.021 0.000 1.040 233 I HN 0.410 nan 8.210 nan 0.000 0.405 234 P HA -0.182 nan 4.420 nan 0.000 0.216 234 P C 1.363 178.453 177.300 -0.350 0.000 1.150 234 P CA 2.069 64.737 63.100 -0.721 0.000 0.837 234 P CB -0.052 31.032 31.700 -1.028 0.000 0.786 235 A N -0.256 122.365 122.820 -0.331 0.000 1.898 235 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 235 A C 2.336 179.820 177.584 -0.166 0.000 1.181 235 A CA 1.180 53.089 52.037 -0.213 0.000 0.620 235 A CB -1.486 17.392 19.000 -0.203 0.000 0.819 235 A HN 0.112 nan 8.150 nan 0.000 0.442 236 I N -0.447 120.023 120.570 -0.168 0.000 2.315 236 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 236 I C 2.546 178.623 176.117 -0.066 0.000 1.117 236 I CA 1.613 62.824 61.300 -0.149 0.000 1.404 236 I CB -0.552 37.337 38.000 -0.185 0.000 1.071 236 I HN 0.242 nan 8.210 nan 0.000 0.419 237 T N 0.703 115.271 114.554 0.023 0.000 2.674 237 T HA -0.146 4.203 4.350 -0.001 0.000 0.265 237 T C 1.979 176.679 174.700 0.000 0.000 1.039 237 T CA 1.114 63.253 62.100 0.066 0.000 1.150 237 T CB -0.082 68.866 68.868 0.134 0.000 0.864 237 T HN 0.129 nan 8.240 nan 0.000 0.427 238 K N 1.498 121.877 120.400 -0.035 0.000 2.057 238 K HA 0.127 4.447 4.320 -0.001 0.000 0.207 238 K C 2.560 179.130 176.600 -0.050 0.000 1.049 238 K CA 1.302 57.566 56.287 -0.039 0.000 0.931 238 K CB -0.934 31.534 32.500 -0.053 0.000 0.714 238 K HN 0.372 nan 8.250 nan 0.000 0.440 239 A N 0.935 123.712 122.820 -0.072 0.000 1.877 239 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 239 A C 2.505 180.046 177.584 -0.072 0.000 1.186 239 A CA 2.095 54.086 52.037 -0.077 0.000 0.620 239 A CB -1.132 17.808 19.000 -0.100 0.000 0.822 239 A HN 0.369 nan 8.150 nan 0.000 0.443 240 G N -0.854 107.899 108.800 -0.079 0.000 2.421 240 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 240 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 240 G C 1.600 176.468 174.900 -0.054 0.000 1.171 240 G CA 1.019 46.075 45.100 -0.073 0.000 0.775 240 G HN 0.626 nan 8.290 nan 0.000 0.543 241 Q N 0.185 119.965 119.800 -0.035 0.000 2.170 241 Q HA 0.049 4.388 4.340 -0.001 0.000 0.203 241 Q C 2.936 178.914 176.000 -0.037 0.000 0.976 241 Q CA 1.003 56.790 55.803 -0.027 0.000 0.858 241 Q CB -0.241 28.499 28.738 0.003 0.000 0.907 241 Q HN 0.486 nan 8.270 nan 0.000 0.433 242 A N 1.127 123.925 122.820 -0.038 0.000 2.019 242 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 242 A C 1.667 179.227 177.584 -0.041 0.000 1.164 242 A CA 1.223 53.238 52.037 -0.036 0.000 0.644 242 A CB -0.020 18.957 19.000 -0.038 0.000 0.805 242 A HN 0.041 nan 8.150 nan 0.000 0.449 243 K N -1.404 118.967 120.400 -0.049 0.000 2.387 243 K HA 0.223 4.542 4.320 -0.001 0.000 0.198 243 K C 1.024 177.586 176.600 -0.062 0.000 1.022 243 K CA 0.662 56.918 56.287 -0.051 0.000 1.128 243 K CB 0.014 32.482 32.500 -0.053 0.000 0.853 243 K HN 0.767 nan 8.250 nan 0.000 0.523 244 G N 1.456 110.212 108.800 -0.074 0.000 2.143 244 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.249 244 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.249 244 G C 0.352 175.151 174.900 -0.169 0.000 0.981 244 G CA 0.104 45.138 45.100 -0.110 0.000 0.665 244 G HN 0.305 nan 8.290 nan 0.000 0.528 245 C N 0.383 119.608 119.300 -0.124 0.000 2.539 245 C HA 0.639 5.098 4.460 -0.001 0.000 0.392 245 C C 0.753 175.676 174.990 -0.110 0.000 1.269 245 C CA -1.139 57.816 59.018 -0.105 0.000 2.250 245 C CB -0.273 27.441 27.740 -0.044 0.000 2.584 245 C HN 0.303 nan 8.230 nan 0.000 0.589 246 Y N 0.602 120.969 120.300 0.113 0.000 2.304 246 Y HA 0.477 5.028 4.550 0.002 0.000 0.327 246 Y C 0.437 176.344 175.900 0.013 0.000 1.209 246 Y CA -0.134 58.048 58.100 0.137 0.000 1.299 246 Y CB 0.489 39.121 38.460 0.287 0.000 1.249 246 Y HN 0.371 nan 8.280 nan 0.000 0.519 247 V N 2.463 122.421 119.914 0.074 0.000 2.483 247 V HA 0.779 4.898 4.120 -0.001 0.000 0.297 247 V C 0.131 175.881 176.094 -0.572 0.000 1.027 247 V CA -0.754 61.409 62.300 -0.227 0.000 0.855 247 V CB 1.383 33.118 31.823 -0.147 0.000 0.995 247 V HN 0.935 nan 8.190 nan 0.000 0.424 248 G N 2.860 111.030 108.800 -1.051 0.000 2.569 248 G HA2 0.839 4.798 3.960 -0.001 0.000 0.300 248 G HA3 0.839 4.798 3.960 -0.001 0.000 0.300 248 G C -1.733 172.517 174.900 -1.083 0.000 1.269 248 G CA -0.556 43.612 45.100 -1.553 0.000 0.959 248 G HN 0.372 nan 8.290 nan 0.000 0.478 249 F N -0.193 119.571 119.950 -0.311 0.000 2.565 249 F HA 0.338 4.863 4.527 -0.004 0.000 0.313 249 F C -0.478 175.355 175.800 0.055 0.000 1.091 249 F CA -0.945 57.031 58.000 -0.039 0.000 0.915 249 F CB 2.712 41.737 39.000 0.042 0.000 1.208 249 F HN 0.295 nan 8.300 nan 0.000 0.453 250 D N 3.586 124.137 120.400 0.251 0.000 2.365 250 D HA 0.232 4.871 4.640 -0.001 0.000 0.237 250 D C 0.065 176.521 176.300 0.261 0.000 1.190 250 D CA 0.111 54.241 54.000 0.216 0.000 0.867 250 D CB 0.828 41.703 40.800 0.125 0.000 1.050 250 D HN 0.567 nan 8.370 nan 0.000 0.491 251 L N 3.454 124.841 121.223 0.273 0.000 2.783 251 L HA 0.240 4.579 4.340 -0.001 0.000 0.236 251 L C 2.145 179.102 176.870 0.144 0.000 1.225 251 L CA -0.362 54.600 54.840 0.204 0.000 1.026 251 L CB 0.040 42.184 42.059 0.141 0.000 1.314 251 L HN 0.392 nan 8.230 nan 0.000 0.489 252 A N -0.252 122.640 122.820 0.120 0.000 1.927 252 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 252 A C 1.954 179.487 177.584 -0.086 0.000 1.185 252 A CA 1.617 53.639 52.037 -0.026 0.000 0.639 252 A CB -0.508 18.409 19.000 -0.138 0.000 0.820 252 A HN 0.514 nan 8.150 nan 0.000 0.451 253 H N -1.987 117.125 119.070 0.070 0.000 2.551 253 H HA 0.440 4.997 4.556 0.002 0.000 0.271 253 H C 1.843 177.175 175.328 0.008 0.000 0.984 253 H CA 0.668 56.807 56.048 0.152 0.000 1.164 253 H CB 0.382 30.249 29.762 0.175 0.000 1.437 253 H HN 0.576 nan 8.280 nan 0.000 0.550 254 A N 0.532 123.355 122.820 0.004 0.000 1.984 254 A HA 0.075 4.394 4.320 -0.001 0.000 0.203 254 A C 1.055 178.457 177.584 -0.304 0.000 1.292 254 A CA 0.005 51.939 52.037 -0.172 0.000 0.782 254 A CB -0.062 18.889 19.000 -0.082 0.000 0.924 254 A HN 0.098 nan 8.150 nan 0.000 0.475 255 V N 1.201 120.945 119.914 -0.284 0.000 2.599 255 V HA 0.417 4.536 4.120 -0.001 0.000 0.300 255 V C 1.347 177.214 176.094 -0.377 0.000 1.034 255 V CA 1.420 63.457 62.300 -0.439 0.000 1.115 255 V CB 0.082 31.523 31.823 -0.637 0.000 0.934 255 V HN 1.615 nan 8.190 nan 0.000 0.485 256 G N 4.561 113.098 108.800 -0.438 0.000 2.162 256 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.260 256 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.260 256 G C 0.617 175.383 174.900 -0.224 0.000 0.976 256 G CA 0.832 45.740 45.100 -0.321 0.000 0.655 256 G HN 0.996 nan 8.290 nan 0.000 0.533 257 N N -0.803 117.604 118.700 -0.489 0.000 3.046 257 N HA 0.228 4.967 4.740 -0.001 0.000 0.240 257 N C 1.072 176.312 175.510 -0.449 0.000 1.017 257 N CA 1.670 54.290 53.050 -0.717 0.000 1.126 257 N CB 0.305 38.007 38.487 -1.308 0.000 1.642 257 N HN 0.989 nan 8.380 nan 0.000 0.548 258 V N -0.291 119.357 119.914 -0.442 0.000 2.966 258 V HA 0.594 4.714 4.120 -0.001 0.000 0.317 258 V C -0.076 175.852 176.094 -0.276 0.000 1.070 258 V CA -1.001 61.082 62.300 -0.362 0.000 1.008 258 V CB 1.373 32.839 31.823 -0.595 0.000 1.070 258 V HN 0.181 nan 8.190 nan 0.000 0.457 259 E N 1.912 122.009 120.200 -0.170 0.000 2.354 259 E HA 0.547 4.896 4.350 -0.001 0.000 0.269 259 E C -1.065 175.375 176.600 -0.268 0.000 1.036 259 E CA -0.239 56.023 56.400 -0.230 0.000 0.876 259 E CB 1.322 30.961 29.700 -0.101 0.000 1.009 259 E HN 0.545 nan 8.360 nan 0.000 0.416 260 L N 2.685 123.511 121.223 -0.663 0.000 2.401 260 L HA 0.377 4.716 4.340 -0.001 0.000 0.266 260 L C -1.142 174.870 176.870 -1.431 0.000 0.991 260 L CA -0.806 53.559 54.840 -0.792 0.000 0.818 260 L CB 1.262 42.986 42.059 -0.559 0.000 1.321 260 L HN 0.602 nan 8.230 nan 0.000 0.413 261 Y N 2.899 122.229 120.300 -1.616 0.000 2.511 261 Y HA 0.310 4.861 4.550 0.001 0.000 0.356 261 Y C 0.926 176.172 175.900 -1.089 0.000 1.002 261 Y CA -0.495 56.806 58.100 -1.332 0.000 1.127 261 Y CB 0.528 38.126 38.460 -1.437 0.000 1.137 261 Y HN 0.472 nan 8.280 nan 0.000 0.652 262 L N -0.691 120.149 121.223 -0.638 0.000 2.042 262 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 262 L C 2.418 179.232 176.870 -0.093 0.000 1.076 262 L CA 1.977 56.545 54.840 -0.453 0.000 0.749 262 L CB -0.300 41.062 42.059 -1.161 0.000 0.893 262 L HN 0.612 nan 8.230 nan 0.000 0.432 263 H N 0.277 119.257 119.070 -0.150 0.000 2.270 263 H HA -0.184 4.370 4.556 -0.002 0.000 0.299 263 H C 1.939 177.400 175.328 0.222 0.000 1.077 263 H CA 2.095 58.196 56.048 0.089 0.000 1.294 263 H CB 0.068 29.808 29.762 -0.035 0.000 1.371 263 H HN 0.192 nan 8.280 nan 0.000 0.491 264 D N -0.369 120.114 120.400 0.139 0.000 2.178 264 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 264 D C 1.665 178.070 176.300 0.176 0.000 0.980 264 D CA 0.716 54.781 54.000 0.107 0.000 0.842 264 D CB -0.354 40.458 40.800 0.020 0.000 0.948 264 D HN 0.548 nan 8.370 nan 0.000 0.472 265 W N 0.524 121.875 121.300 0.084 0.000 2.595 265 W HA 0.181 4.839 4.660 -0.003 0.000 0.257 265 W C 1.561 178.113 176.519 0.055 0.000 1.267 265 W CA 1.070 58.443 57.345 0.046 0.000 1.300 265 W CB -0.747 28.727 29.460 0.024 0.000 1.120 265 W HN 0.112 nan 8.180 nan 0.000 0.618 266 G N 0.291 109.277 108.800 0.310 0.000 2.160 266 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.251 266 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.251 266 G C 0.160 175.205 174.900 0.243 0.000 1.008 266 G CA 0.114 45.300 45.100 0.145 0.000 0.724 266 G HN 0.014 nan 8.290 nan 0.000 0.514 267 V N 0.901 121.072 119.914 0.427 0.000 2.720 267 V HA 0.021 4.140 4.120 -0.001 0.000 0.307 267 V C 1.651 178.074 176.094 0.549 0.000 1.071 267 V CA 0.925 63.503 62.300 0.464 0.000 1.199 267 V CB 0.786 32.893 31.823 0.473 0.000 0.900 267 V HN 0.398 nan 8.190 nan 0.000 0.494 268 D N 3.288 123.897 120.400 0.348 0.000 2.103 268 D HA 0.045 4.684 4.640 -0.001 0.000 0.199 268 D C 0.254 176.720 176.300 0.278 0.000 0.978 268 D CA 1.687 55.918 54.000 0.385 0.000 0.829 268 D CB 0.253 41.234 40.800 0.302 0.000 0.981 268 D HN 0.600 nan 8.370 nan 0.000 0.464 269 F N -1.535 118.427 119.950 0.020 0.000 2.713 269 F HA 0.679 5.204 4.527 -0.004 0.000 0.311 269 F C -1.624 174.355 175.800 0.298 0.000 1.141 269 F CA -1.388 56.612 58.000 -0.001 0.000 0.939 269 F CB 1.299 39.984 39.000 -0.525 0.000 1.325 269 F HN -0.094 nan 8.300 nan 0.000 0.453 270 A N 0.215 123.363 122.820 0.547 0.000 2.601 270 A HA 0.869 5.189 4.320 -0.001 0.000 0.291 270 A C -1.290 176.556 177.584 0.437 0.000 1.075 270 A CA -0.305 52.008 52.037 0.461 0.000 0.671 270 A CB 1.002 20.320 19.000 0.531 0.000 1.277 270 A HN 2.105 nan 8.150 nan 0.000 0.417 271 C N -2.306 117.215 119.300 0.368 0.000 3.241 271 C HA 1.043 5.502 4.460 -0.001 0.000 0.312 271 C C -1.287 173.886 174.990 0.304 0.000 1.350 271 C CA -0.642 58.451 59.018 0.125 0.000 1.415 271 C CB 0.409 28.162 27.740 0.022 0.000 1.770 271 C HN 1.998 nan 8.230 nan 0.000 0.466 272 W N -0.111 121.200 121.300 0.018 0.000 3.059 272 W HA 0.676 5.348 4.660 0.021 0.000 0.329 272 W C -0.703 175.766 176.519 -0.084 0.000 1.246 272 W CA -0.658 56.658 57.345 -0.048 0.000 1.190 272 W CB -0.218 29.203 29.460 -0.065 0.000 1.423 272 W HN 1.160 nan 8.180 nan 0.000 0.571 273 C N 0.113 119.436 119.300 0.038 0.000 2.345 273 C HA 0.832 5.291 4.460 -0.001 0.000 0.370 273 C C 1.200 176.148 174.990 -0.070 0.000 1.209 273 C CA 0.022 58.950 59.018 -0.149 0.000 2.133 273 C CB 1.354 28.786 27.740 -0.514 0.000 2.293 273 C HN 1.001 nan 8.230 nan 0.000 0.544 274 S N -1.153 114.488 115.700 -0.098 0.000 2.603 274 S HA 0.097 4.567 4.470 -0.001 0.000 0.232 274 S C 0.610 175.233 174.600 0.037 0.000 1.016 274 S CA -0.039 58.186 58.200 0.042 0.000 0.976 274 S CB -0.593 62.691 63.200 0.140 0.000 0.921 274 S HN 1.049 nan 8.310 nan 0.000 0.516 275 Y N 0.779 121.124 120.300 0.075 0.000 2.458 275 Y HA 0.583 5.123 4.550 -0.017 0.000 0.256 275 Y C 1.094 177.021 175.900 0.046 0.000 1.159 275 Y CA -1.165 56.977 58.100 0.070 0.000 1.261 275 Y CB -0.220 38.273 38.460 0.054 0.000 1.119 275 Y HN 0.024 nan 8.280 nan 0.000 0.524 276 K N -0.012 120.269 120.400 -0.198 0.000 3.502 276 K HA 0.123 4.443 4.320 -0.001 0.000 0.163 276 K C 1.011 177.557 176.600 -0.090 0.000 1.142 276 K CA 0.250 56.427 56.287 -0.184 0.000 1.539 276 K CB -0.592 31.677 32.500 -0.385 0.000 2.125 276 K HN 0.064 nan 8.250 nan 0.000 0.491 277 Y N 1.474 121.753 120.300 -0.035 0.000 2.403 277 Y HA -0.091 4.457 4.550 -0.003 0.000 0.291 277 Y C 1.876 177.887 175.900 0.184 0.000 1.143 277 Y CA 0.876 59.010 58.100 0.057 0.000 1.257 277 Y CB -0.273 38.184 38.460 -0.003 0.000 0.984 277 Y HN 0.121 nan 8.280 nan 0.000 0.550 278 L N 0.037 121.380 121.223 0.200 0.000 2.599 278 L HA -0.044 4.295 4.340 -0.001 0.000 0.230 278 L C 0.258 177.310 176.870 0.303 0.000 1.141 278 L CA 0.287 55.233 54.840 0.176 0.000 0.877 278 L CB -0.349 41.702 42.059 -0.012 0.000 1.009 278 L HN 0.302 nan 8.230 nan 0.000 0.447 279 N N -0.429 118.445 118.700 0.290 0.000 2.714 279 N HA -0.233 4.506 4.740 -0.001 0.000 0.250 279 N C 0.878 176.545 175.510 0.261 0.000 1.117 279 N CA 0.961 54.201 53.050 0.316 0.000 0.719 279 N CB -1.114 37.652 38.487 0.465 0.000 1.081 279 N HN 0.463 nan 8.380 nan 0.000 0.557 280 A N -0.308 122.651 122.820 0.232 0.000 2.218 280 A HA 0.529 4.848 4.320 -0.001 0.000 0.209 280 A C 1.284 178.978 177.584 0.183 0.000 1.168 280 A CA 1.230 53.387 52.037 0.200 0.000 0.804 280 A CB 0.102 19.217 19.000 0.190 0.000 0.834 280 A HN 1.352 nan 8.150 nan 0.000 0.482 281 G N -1.671 107.250 108.800 0.201 0.000 2.712 281 G HA2 0.413 4.372 3.960 -0.001 0.000 0.686 281 G HA3 0.413 4.372 3.960 -0.001 0.000 0.686 281 G C -0.018 174.956 174.900 0.124 0.000 1.181 281 G CA -0.477 44.711 45.100 0.146 0.000 0.762 281 G HN 1.652 nan 8.290 nan 0.000 0.641 282 A N 0.515 123.350 122.820 0.025 0.000 2.580 282 A HA 0.579 4.899 4.320 -0.001 0.000 0.244 282 A C 2.142 179.624 177.584 -0.171 0.000 1.045 282 A CA 2.329 54.276 52.037 -0.150 0.000 0.761 282 A CB -0.284 18.645 19.000 -0.118 0.000 0.962 282 A HN 2.946 nan 8.150 nan 0.000 0.512 283 G N 2.076 110.634 108.800 -0.402 0.000 2.179 283 G HA2 0.033 3.992 3.960 -0.001 0.000 0.257 283 G HA3 0.033 3.992 3.960 -0.001 0.000 0.257 283 G C 0.934 175.867 174.900 0.056 0.000 1.010 283 G CA 0.741 45.740 45.100 -0.168 0.000 0.736 283 G HN 1.998 nan 8.290 nan 0.000 0.513 284 G N -0.945 107.969 108.800 0.190 0.000 2.716 284 G HA2 0.418 4.377 3.960 -0.001 0.000 0.251 284 G HA3 0.418 4.377 3.960 -0.001 0.000 0.251 284 G C 0.626 175.621 174.900 0.158 0.000 1.224 284 G CA -0.142 45.068 45.100 0.183 0.000 0.891 284 G HN 1.081 nan 8.290 nan 0.000 0.561 285 I N 0.934 121.568 120.570 0.108 0.000 2.683 285 I HA 0.371 4.541 4.170 -0.001 0.000 0.286 285 I C 0.959 177.102 176.117 0.043 0.000 1.175 285 I CA -0.305 61.033 61.300 0.063 0.000 1.429 285 I CB 0.461 38.491 38.000 0.050 0.000 1.371 285 I HN 0.572 nan 8.210 nan 0.000 0.569 286 A N 5.583 128.391 122.820 -0.020 0.000 2.274 286 A HA 0.837 5.156 4.320 -0.001 0.000 0.297 286 A C 0.082 177.470 177.584 -0.326 0.000 1.191 286 A CA 0.004 51.959 52.037 -0.136 0.000 0.889 286 A CB 0.624 19.548 19.000 -0.127 0.000 1.294 286 A HN 0.840 nan 8.150 nan 0.000 0.506 287 G N -2.344 105.978 108.800 -0.797 0.000 2.563 287 G HA2 0.742 4.701 3.960 -0.001 0.000 0.302 287 G HA3 0.742 4.701 3.960 -0.001 0.000 0.302 287 G C -0.912 173.138 174.900 -1.415 0.000 1.301 287 G CA 0.098 44.382 45.100 -1.359 0.000 0.965 287 G HN 1.633 nan 8.290 nan 0.000 0.480 288 A N 0.189 122.412 122.820 -0.994 0.000 2.515 288 A HA 0.817 5.136 4.320 -0.001 0.000 0.298 288 A C -1.830 175.710 177.584 -0.073 0.000 1.059 288 A CA -0.654 51.098 52.037 -0.475 0.000 0.698 288 A CB 1.750 20.610 19.000 -0.232 0.000 1.289 288 A HN 1.608 nan 8.150 nan 0.000 0.404 289 F N 2.040 122.034 119.950 0.073 0.000 2.556 289 F HA 0.834 5.358 4.527 -0.005 0.000 0.314 289 F C -1.411 174.499 175.800 0.182 0.000 1.106 289 F CA -0.926 57.213 58.000 0.233 0.000 0.911 289 F CB 1.308 40.563 39.000 0.424 0.000 1.190 289 F HN 0.453 nan 8.300 nan 0.000 0.448 290 I N 5.649 125.777 120.570 -0.738 0.000 2.499 290 I HA 0.206 4.375 4.170 -0.001 0.000 0.288 290 I C -0.555 175.026 176.117 -0.893 0.000 1.048 290 I CA -0.952 59.962 61.300 -0.643 0.000 1.062 290 I CB 1.591 39.473 38.000 -0.197 0.000 1.238 290 I HN 0.610 nan 8.210 nan 0.000 0.426 291 H N 6.170 124.800 119.070 -0.732 0.000 3.001 291 H HA -0.031 4.525 4.556 -0.001 0.000 0.334 291 H C 0.957 176.251 175.328 -0.058 0.000 1.034 291 H CA 0.861 56.773 56.048 -0.228 0.000 1.420 291 H CB 1.128 30.936 29.762 0.077 0.000 1.405 291 H HN 0.788 nan 8.280 nan 0.000 0.593 292 E N 4.062 124.269 120.200 0.012 0.000 2.267 292 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 292 E C 1.492 178.201 176.600 0.180 0.000 0.998 292 E CA 1.382 57.842 56.400 0.100 0.000 0.830 292 E CB -0.122 29.635 29.700 0.094 0.000 0.751 292 E HN 0.702 nan 8.360 nan 0.000 0.491 293 K N 0.430 121.020 120.400 0.317 0.000 2.280 293 K HA -0.167 4.153 4.320 -0.001 0.000 0.202 293 K C 1.139 177.717 176.600 -0.037 0.000 1.047 293 K CA 1.382 57.707 56.287 0.062 0.000 0.942 293 K CB -0.222 32.194 32.500 -0.140 0.000 0.739 293 K HN 0.293 nan 8.250 nan 0.000 0.457 294 H N 0.062 119.249 119.070 0.194 0.000 2.551 294 H HA 0.275 4.830 4.556 -0.002 0.000 0.271 294 H C 1.847 177.199 175.328 0.040 0.000 0.984 294 H CA 0.489 56.618 56.048 0.134 0.000 1.164 294 H CB 0.469 30.344 29.762 0.187 0.000 1.437 294 H HN 0.389 nan 8.280 nan 0.000 0.550 295 A N 0.627 123.484 122.820 0.061 0.000 2.024 295 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 295 A C 1.534 178.922 177.584 -0.328 0.000 1.164 295 A CA 1.353 53.293 52.037 -0.163 0.000 0.643 295 A CB -0.317 18.497 19.000 -0.309 0.000 0.806 295 A HN 0.432 nan 8.150 nan 0.000 0.451 296 H N -1.642 117.481 119.070 0.087 0.000 2.827 296 H HA 0.089 4.645 4.556 0.000 0.000 0.269 296 H C 1.686 177.042 175.328 0.047 0.000 1.031 296 H CA 1.302 57.383 56.048 0.055 0.000 1.202 296 H CB 0.314 30.103 29.762 0.046 0.000 1.511 296 H HN 0.695 nan 8.280 nan 0.000 0.517 297 T N -1.830 112.807 114.554 0.138 0.000 2.999 297 T HA 0.166 4.515 4.350 -0.001 0.000 0.247 297 T C 0.806 175.511 174.700 0.008 0.000 1.012 297 T CA -0.026 62.132 62.100 0.098 0.000 1.048 297 T CB 0.451 69.410 68.868 0.151 0.000 1.020 297 T HN -0.116 nan 8.240 nan 0.000 0.478 298 I N 3.148 123.697 120.570 -0.035 0.000 2.307 298 I HA 0.471 4.641 4.170 -0.001 0.000 0.289 298 I C -0.212 175.857 176.117 -0.080 0.000 1.021 298 I CA -0.824 60.347 61.300 -0.215 0.000 1.224 298 I CB 0.869 38.507 38.000 -0.603 0.000 1.376 298 I HN 0.110 nan 8.210 nan 0.000 0.470 299 K N 7.604 127.928 120.400 -0.127 0.000 2.118 299 K HA 0.534 4.853 4.320 -0.001 0.000 0.254 299 K C -2.449 173.893 176.600 -0.429 0.000 0.961 299 K CA -1.882 54.298 56.287 -0.180 0.000 0.876 299 K CB 1.340 33.747 32.500 -0.155 0.000 1.077 299 K HN 0.229 nan 8.250 nan 0.000 0.440 300 P HA -0.006 nan 4.420 nan 0.000 0.266 300 P C -0.046 176.917 177.300 -0.562 0.000 1.195 300 P CA 0.165 62.457 63.100 -1.347 0.000 0.768 300 P CB 0.680 31.682 31.700 -1.163 0.000 0.838 301 A N 4.511 127.097 122.820 -0.389 0.000 1.898 301 A HA 0.060 4.379 4.320 -0.001 0.000 0.214 301 A C 1.100 178.593 177.584 -0.151 0.000 1.183 301 A CA 0.949 52.876 52.037 -0.185 0.000 0.622 301 A CB -0.453 18.500 19.000 -0.079 0.000 0.824 301 A HN 0.542 nan 8.150 nan 0.000 0.444 302 L N 0.896 122.026 121.223 -0.154 0.000 2.313 302 L HA 0.543 4.882 4.340 -0.001 0.000 0.283 302 L C -1.185 175.621 176.870 -0.107 0.000 1.013 302 L CA -0.744 54.041 54.840 -0.093 0.000 0.816 302 L CB 1.909 43.945 42.059 -0.038 0.000 1.236 302 L HN -0.055 nan 8.230 nan 0.000 0.419 303 V N 1.683 121.555 119.914 -0.070 0.000 2.628 303 V HA 0.876 4.995 4.120 -0.001 0.000 0.306 303 V C 0.392 176.503 176.094 0.029 0.000 1.045 303 V CA -0.378 61.896 62.300 -0.043 0.000 0.905 303 V CB 1.863 33.654 31.823 -0.054 0.000 0.997 303 V HN 0.912 nan 8.190 nan 0.000 0.436 304 G N 1.539 110.392 108.800 0.088 0.000 2.798 304 G HA2 0.467 4.426 3.960 -0.001 0.000 0.286 304 G HA3 0.467 4.426 3.960 -0.001 0.000 0.286 304 G C -0.014 175.061 174.900 0.291 0.000 1.389 304 G CA -0.250 44.964 45.100 0.190 0.000 0.894 304 G HN 0.806 nan 8.290 nan 0.000 0.488 305 W N -0.468 120.871 121.300 0.066 0.000 2.421 305 W HA 0.094 4.746 4.660 -0.014 0.000 0.270 305 W C 0.694 177.248 176.519 0.058 0.000 1.233 305 W CA 0.402 57.768 57.345 0.035 0.000 1.226 305 W CB -0.813 28.624 29.460 -0.038 0.000 1.121 305 W HN 0.195 nan 8.180 nan 0.000 0.579 306 F N 1.814 121.632 119.950 -0.220 0.000 2.811 306 F HA 0.286 4.830 4.527 0.029 0.000 0.301 306 F C 2.424 178.161 175.800 -0.106 0.000 1.151 306 F CA 0.977 58.791 58.000 -0.310 0.000 1.412 306 F CB -0.448 38.360 39.000 -0.320 0.000 1.113 306 F HN -0.010 nan 8.300 nan 0.000 0.579 307 G N -2.255 106.587 108.800 0.069 0.000 2.939 307 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.210 307 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.210 307 G C 0.115 175.018 174.900 0.005 0.000 1.160 307 G CA -0.152 44.968 45.100 0.034 0.000 0.770 307 G HN 0.398 nan 8.290 nan 0.000 0.543 308 H N 1.343 120.345 119.070 -0.113 0.000 2.646 308 H HA 0.286 4.840 4.556 -0.003 0.000 0.325 308 H C 0.027 175.247 175.328 -0.180 0.000 1.075 308 H CA -0.834 55.139 56.048 -0.124 0.000 1.421 308 H CB 0.654 30.347 29.762 -0.115 0.000 1.461 308 H HN -0.045 nan 8.280 nan 0.000 0.525 309 E N 4.276 124.480 120.200 0.006 0.000 2.708 309 E HA -0.155 4.194 4.350 -0.001 0.000 0.260 309 E C 1.059 177.691 176.600 0.053 0.000 0.937 309 E CA 0.148 56.561 56.400 0.021 0.000 0.953 309 E CB 0.751 30.443 29.700 -0.013 0.000 0.915 309 E HN 0.591 nan 8.360 nan 0.000 0.487 310 L N 4.583 125.780 121.223 -0.044 0.000 2.079 310 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 310 L C 2.230 179.116 176.870 0.027 0.000 1.081 310 L CA 2.473 57.276 54.840 -0.062 0.000 0.752 310 L CB -0.761 41.269 42.059 -0.049 0.000 0.896 310 L HN 0.603 nan 8.230 nan 0.000 0.433 311 S N -2.168 113.556 115.700 0.040 0.000 2.400 311 S HA -0.172 4.297 4.470 -0.001 0.000 0.232 311 S C 1.601 176.246 174.600 0.075 0.000 1.025 311 S CA 1.493 59.725 58.200 0.054 0.000 0.993 311 S CB -1.139 62.085 63.200 0.040 0.000 0.808 311 S HN 0.696 nan 8.310 nan 0.000 0.478 312 T N -2.397 112.214 114.554 0.094 0.000 3.043 312 T HA 0.371 4.720 4.350 -0.001 0.000 0.272 312 T C 1.340 175.979 174.700 -0.101 0.000 0.990 312 T CA -0.230 61.923 62.100 0.088 0.000 0.897 312 T CB -0.033 68.947 68.868 0.187 0.000 1.111 312 T HN 0.324 nan 8.240 nan 0.000 0.529 313 R N 0.515 120.869 120.500 -0.243 0.000 2.103 313 R HA -0.029 4.311 4.340 -0.001 0.000 0.242 313 R C 0.923 176.881 176.300 -0.570 0.000 1.142 313 R CA 1.647 57.326 56.100 -0.702 0.000 0.960 313 R CB -0.403 29.408 30.300 -0.816 0.000 0.858 313 R HN 0.466 nan 8.270 nan 0.000 0.439 314 F N 0.338 120.212 119.950 -0.126 0.000 2.797 314 F HA 0.164 4.688 4.527 -0.006 0.000 0.302 314 F C 1.846 177.639 175.800 -0.011 0.000 1.130 314 F CA 0.297 58.288 58.000 -0.014 0.000 1.387 314 F CB 0.233 39.226 39.000 -0.013 0.000 1.107 314 F HN -0.089 nan 8.300 nan 0.000 0.577 315 K N 0.248 120.686 120.400 0.062 0.000 2.209 315 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 315 K C 0.796 177.404 176.600 0.013 0.000 1.048 315 K CA 0.777 57.088 56.287 0.039 0.000 0.940 315 K CB -0.152 32.361 32.500 0.021 0.000 0.729 315 K HN 0.188 nan 8.250 nan 0.000 0.451 316 M N 1.722 121.299 119.600 -0.039 0.000 2.249 316 M HA -0.192 4.287 4.480 -0.001 0.000 0.198 316 M C -0.391 175.892 176.300 -0.028 0.000 0.394 316 M CA 0.748 56.020 55.300 -0.045 0.000 0.427 316 M CB -1.478 31.112 32.600 -0.016 0.000 1.307 316 M HN 0.271 nan 8.290 nan 0.000 0.924 317 D N -1.446 118.942 120.400 -0.019 0.000 2.349 317 D HA 0.098 4.737 4.640 -0.001 0.000 0.214 317 D C 0.425 176.733 176.300 0.013 0.000 1.063 317 D CA 0.183 54.186 54.000 0.005 0.000 0.847 317 D CB 0.064 40.877 40.800 0.022 0.000 0.933 317 D HN 0.519 nan 8.370 nan 0.000 0.513 318 N N 0.075 118.781 118.700 0.011 0.000 2.741 318 N HA -0.187 4.553 4.740 -0.001 0.000 0.250 318 N C -0.959 174.584 175.510 0.055 0.000 1.115 318 N CA 0.686 53.751 53.050 0.025 0.000 0.724 318 N CB -1.513 36.974 38.487 0.001 0.000 1.090 318 N HN 0.496 nan 8.380 nan 0.000 0.558 319 K N 0.644 121.101 120.400 0.096 0.000 2.357 319 K HA 0.260 4.579 4.320 -0.001 0.000 0.251 319 K C -0.108 176.572 176.600 0.133 0.000 1.069 319 K CA -0.920 55.421 56.287 0.090 0.000 0.994 319 K CB 0.977 33.518 32.500 0.069 0.000 1.411 319 K HN 0.047 nan 8.250 nan 0.000 0.450 320 L N 2.855 124.121 121.223 0.071 0.000 2.601 320 L HA -0.104 4.235 4.340 -0.001 0.000 0.277 320 L C -0.382 176.334 176.870 -0.257 0.000 1.219 320 L CA 1.221 56.047 54.840 -0.023 0.000 0.915 320 L CB 0.128 42.177 42.059 -0.017 0.000 1.160 320 L HN 0.516 nan 8.230 nan 0.000 0.494 321 Q N 5.489 124.846 119.800 -0.739 0.000 2.523 321 Q HA 0.289 4.628 4.340 -0.001 0.000 0.251 321 Q C -1.058 174.683 176.000 -0.431 0.000 1.033 321 Q CA -0.923 54.556 55.803 -0.540 0.000 0.746 321 Q CB 1.551 29.974 28.738 -0.525 0.000 1.189 321 Q HN 0.525 nan 8.270 nan 0.000 0.508 322 L N 2.959 124.046 121.223 -0.226 0.000 2.410 322 L HA 0.230 4.569 4.340 -0.001 0.000 0.273 322 L C -0.388 176.425 176.870 -0.095 0.000 1.152 322 L CA 0.218 54.972 54.840 -0.143 0.000 0.855 322 L CB 0.476 42.472 42.059 -0.104 0.000 1.129 322 L HN 0.500 nan 8.230 nan 0.000 0.463 323 I N 7.666 128.194 120.570 -0.069 0.000 2.533 323 I HA 0.113 4.282 4.170 -0.001 0.000 0.284 323 I C -1.790 174.315 176.117 -0.021 0.000 1.109 323 I CA -1.472 59.808 61.300 -0.033 0.000 1.412 323 I CB 0.255 38.246 38.000 -0.014 0.000 1.396 323 I HN 0.563 nan 8.210 nan 0.000 0.543 324 P HA 0.198 nan 4.420 nan 0.000 0.268 324 P C 0.396 177.664 177.300 -0.054 0.000 1.205 324 P CA 0.451 63.494 63.100 -0.095 0.000 0.771 324 P CB 0.711 32.288 31.700 -0.205 0.000 0.858 325 G N 0.910 109.695 108.800 -0.026 0.000 2.632 325 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.224 325 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.224 325 G C 0.769 175.744 174.900 0.126 0.000 1.341 325 G CA -0.275 44.842 45.100 0.027 0.000 0.880 325 G HN 0.461 nan 8.290 nan 0.000 0.566 326 V N 0.228 120.163 119.914 0.036 0.000 2.594 326 V HA -0.160 3.959 4.120 -0.001 0.000 0.253 326 V C 2.943 179.129 176.094 0.153 0.000 1.069 326 V CA 3.111 65.417 62.300 0.010 0.000 1.082 326 V CB -0.852 30.907 31.823 -0.106 0.000 0.680 326 V HN 0.977 nan 8.190 nan 0.000 0.469 327 C N 0.754 120.121 119.300 0.113 0.000 2.432 327 C HA 0.041 4.500 4.460 -0.001 0.000 0.282 327 C C 2.709 177.775 174.990 0.127 0.000 1.388 327 C CA 0.515 59.598 59.018 0.109 0.000 1.777 327 C CB -1.837 25.942 27.740 0.065 0.000 1.882 327 C HN 0.714 nan 8.230 nan 0.000 0.520 328 G N -0.739 108.151 108.800 0.150 0.000 2.509 328 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.218 328 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.218 328 G C 1.189 176.117 174.900 0.048 0.000 1.124 328 G CA 0.387 45.532 45.100 0.075 0.000 0.776 328 G HN 0.550 nan 8.290 nan 0.000 0.547 329 F N -0.016 119.929 119.950 -0.007 0.000 2.789 329 F HA 0.288 4.809 4.527 -0.009 0.000 0.300 329 F C 1.610 177.421 175.800 0.018 0.000 1.132 329 F CA -0.368 57.631 58.000 -0.002 0.000 1.404 329 F CB 0.379 39.373 39.000 -0.009 0.000 1.114 329 F HN -0.102 nan 8.300 nan 0.000 0.584 330 R N 1.581 122.196 120.500 0.193 0.000 2.316 330 R HA 0.179 4.518 4.340 -0.001 0.000 0.314 330 R C 0.680 177.064 176.300 0.140 0.000 1.069 330 R CA 0.032 56.219 56.100 0.145 0.000 0.959 330 R CB 0.381 30.768 30.300 0.145 0.000 0.987 330 R HN 0.313 nan 8.270 nan 0.000 0.446 331 I N 1.279 121.921 120.570 0.120 0.000 2.729 331 I HA 0.004 4.173 4.170 -0.001 0.000 0.256 331 I C 0.387 176.614 176.117 0.184 0.000 1.115 331 I CA 0.510 61.890 61.300 0.134 0.000 1.446 331 I CB 0.316 38.371 38.000 0.092 0.000 1.176 331 I HN 0.468 nan 8.210 nan 0.000 0.446 332 S N 0.363 116.105 115.700 0.069 0.000 2.648 332 S HA 0.302 4.772 4.470 -0.001 0.000 0.305 332 S C -0.597 173.694 174.600 -0.515 0.000 1.094 332 S CA -0.756 57.419 58.200 -0.041 0.000 0.983 332 S CB 1.547 64.743 63.200 -0.008 0.000 1.101 332 S HN 0.362 nan 8.310 nan 0.000 0.514 333 N N 1.577 119.730 118.700 -0.911 0.000 2.454 333 N HA 0.249 4.988 4.740 -0.001 0.000 0.254 333 N C -2.598 172.584 175.510 -0.545 0.000 1.228 333 N CA -0.761 51.425 53.050 -1.440 0.000 0.900 333 N CB -0.121 37.785 38.487 -0.970 0.000 1.089 333 N HN 0.221 nan 8.380 nan 0.000 0.449 334 P HA 0.238 nan 4.420 nan 0.000 0.284 334 P C -2.635 174.603 177.300 -0.103 0.000 1.253 334 P CA -1.585 61.432 63.100 -0.138 0.000 0.800 334 P CB 0.510 32.192 31.700 -0.030 0.000 0.961 335 P HA 0.107 nan 4.420 nan 0.000 0.274 335 P C 0.926 178.173 177.300 -0.089 0.000 1.291 335 P CA -0.277 62.760 63.100 -0.104 0.000 0.815 335 P CB 0.449 32.108 31.700 -0.068 0.000 0.897 336 I N 4.883 125.350 120.570 -0.172 0.000 2.208 336 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 336 I C 1.948 178.034 176.117 -0.052 0.000 1.097 336 I CA 1.520 62.744 61.300 -0.126 0.000 1.363 336 I CB -0.461 37.327 38.000 -0.354 0.000 1.051 336 I HN 0.245 nan 8.210 nan 0.000 0.413 337 L N -0.678 120.491 121.223 -0.090 0.000 2.131 337 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 337 L C 2.467 179.365 176.870 0.047 0.000 1.092 337 L CA 1.131 55.969 54.840 -0.004 0.000 0.759 337 L CB -0.734 41.318 42.059 -0.011 0.000 0.903 337 L HN 0.290 nan 8.230 nan 0.000 0.435 338 L N -1.109 120.134 121.223 0.032 0.000 2.109 338 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 338 L C 2.590 179.519 176.870 0.098 0.000 1.086 338 L CA 0.592 55.471 54.840 0.064 0.000 0.760 338 L CB -0.533 41.553 42.059 0.045 0.000 0.910 338 L HN 0.052 nan 8.230 nan 0.000 0.437 339 V N -0.387 119.582 119.914 0.091 0.000 2.324 339 V HA -0.360 3.759 4.120 -0.001 0.000 0.250 339 V C 2.703 178.924 176.094 0.210 0.000 1.060 339 V CA 1.978 64.356 62.300 0.130 0.000 1.042 339 V CB -0.582 31.307 31.823 0.110 0.000 0.650 339 V HN 0.558 nan 8.190 nan 0.000 0.450 340 C N 0.584 120.011 119.300 0.211 0.000 2.393 340 C HA -0.180 4.279 4.460 -0.001 0.000 0.276 340 C C 3.265 178.429 174.990 0.290 0.000 1.215 340 C CA 1.725 60.921 59.018 0.296 0.000 1.743 340 C CB -1.203 26.678 27.740 0.235 0.000 2.044 340 C HN 0.791 nan 8.230 nan 0.000 0.464 341 S N 0.854 116.667 115.700 0.189 0.000 2.368 341 S HA -0.138 4.331 4.470 -0.001 0.000 0.224 341 S C 1.760 176.452 174.600 0.153 0.000 1.029 341 S CA 1.405 59.688 58.200 0.138 0.000 0.988 341 S CB -0.732 62.538 63.200 0.117 0.000 0.838 341 S HN 0.447 nan 8.310 nan 0.000 0.462 342 L N 1.983 123.317 121.223 0.186 0.000 2.046 342 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 342 L C 2.432 179.455 176.870 0.255 0.000 1.077 342 L CA 2.272 57.230 54.840 0.197 0.000 0.747 342 L CB -1.244 40.919 42.059 0.175 0.000 0.896 342 L HN 0.571 nan 8.230 nan 0.000 0.432 343 H N -0.891 118.291 119.070 0.186 0.000 2.319 343 H HA -0.218 4.336 4.556 -0.003 0.000 0.297 343 H C 2.063 177.520 175.328 0.214 0.000 1.097 343 H CA 1.169 57.369 56.048 0.254 0.000 1.285 343 H CB 0.213 30.189 29.762 0.357 0.000 1.368 343 H HN 0.519 nan 8.280 nan 0.000 0.495 344 A N 0.012 122.834 122.820 0.004 0.000 1.917 344 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 344 A C 2.623 180.113 177.584 -0.158 0.000 1.182 344 A CA 2.057 53.787 52.037 -0.511 0.000 0.633 344 A CB -1.118 17.506 19.000 -0.627 0.000 0.819 344 A HN 0.534 nan 8.150 nan 0.000 0.448 345 S N -0.514 115.212 115.700 0.042 0.000 2.356 345 S HA -0.082 4.387 4.470 -0.001 0.000 0.223 345 S C 1.919 176.709 174.600 0.317 0.000 1.032 345 S CA 1.449 59.767 58.200 0.196 0.000 1.005 345 S CB -0.488 62.894 63.200 0.304 0.000 0.867 345 S HN 0.484 nan 8.310 nan 0.000 0.449 346 L N 1.195 122.594 121.223 0.293 0.000 2.201 346 L HA -0.008 4.331 4.340 -0.001 0.000 0.212 346 L C 2.749 179.785 176.870 0.276 0.000 1.105 346 L CA 0.925 55.943 54.840 0.297 0.000 0.775 346 L CB -0.537 41.649 42.059 0.212 0.000 0.913 346 L HN 0.318 nan 8.230 nan 0.000 0.440 347 E N 0.529 120.876 120.200 0.245 0.000 2.110 347 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 347 E C 2.267 178.949 176.600 0.136 0.000 0.988 347 E CA 1.216 57.731 56.400 0.191 0.000 0.804 347 E CB -0.082 29.712 29.700 0.156 0.000 0.745 347 E HN 0.558 nan 8.360 nan 0.000 0.458 348 I N 0.083 120.707 120.570 0.089 0.000 2.202 348 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 348 I C 2.217 178.260 176.117 -0.123 0.000 1.091 348 I CA 0.984 62.284 61.300 0.000 0.000 1.368 348 I CB -0.358 37.596 38.000 -0.076 0.000 1.058 348 I HN -0.036 nan 8.210 nan 0.000 0.410 349 F N 1.304 121.220 119.950 -0.056 0.000 2.161 349 F HA -0.253 4.274 4.527 0.000 0.000 0.300 349 F C 2.594 178.342 175.800 -0.086 0.000 1.089 349 F CA 1.677 59.615 58.000 -0.104 0.000 1.282 349 F CB -0.420 38.544 39.000 -0.061 0.000 1.010 349 F HN -0.040 nan 8.300 nan 0.000 0.485 350 K N -0.105 120.393 120.400 0.163 0.000 2.032 350 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 350 K C 2.134 178.786 176.600 0.087 0.000 1.048 350 K CA 1.489 57.843 56.287 0.112 0.000 0.927 350 K CB -0.067 32.510 32.500 0.127 0.000 0.712 350 K HN 0.167 nan 8.250 nan 0.000 0.441 351 Q N -0.199 119.663 119.800 0.103 0.000 2.119 351 Q HA -0.075 4.264 4.340 -0.001 0.000 0.201 351 Q C 2.055 178.147 176.000 0.153 0.000 0.972 351 Q CA 1.541 57.463 55.803 0.198 0.000 0.847 351 Q CB -0.221 28.752 28.738 0.391 0.000 0.903 351 Q HN 0.428 nan 8.270 nan 0.000 0.433 352 A N 0.912 123.600 122.820 -0.220 0.000 1.898 352 A HA 0.009 4.328 4.320 -0.001 0.000 0.214 352 A C 0.688 178.189 177.584 -0.137 0.000 1.183 352 A CA 1.686 53.455 52.037 -0.446 0.000 0.622 352 A CB -0.614 17.778 19.000 -1.013 0.000 0.824 352 A HN 0.549 nan 8.150 nan 0.000 0.444 353 T N -4.497 110.010 114.554 -0.079 0.000 0.542 353 T HA -0.162 4.187 4.350 -0.001 0.000 0.774 353 T C 0.364 175.048 174.700 -0.027 0.000 0.992 353 T CA 0.515 62.605 62.100 -0.017 0.000 4.076 353 T CB -1.253 67.618 68.868 0.005 0.000 2.303 353 T HN 0.295 nan 8.240 nan 0.000 0.398 354 M N 2.024 121.619 119.600 -0.009 0.000 2.149 354 M HA -0.039 4.441 4.480 -0.001 0.000 0.261 354 M C 2.331 178.602 176.300 -0.048 0.000 1.064 354 M CA 2.370 57.649 55.300 -0.036 0.000 1.102 354 M CB -1.270 31.265 32.600 -0.108 0.000 1.369 354 M HN 0.885 nan 8.290 nan 0.000 0.408 355 K N 0.059 120.442 120.400 -0.029 0.000 2.009 355 K HA -0.158 4.161 4.320 -0.001 0.000 0.210 355 K C 1.917 178.515 176.600 -0.004 0.000 1.049 355 K CA 1.857 58.142 56.287 -0.004 0.000 0.929 355 K CB -0.053 32.457 32.500 0.016 0.000 0.714 355 K HN 0.255 nan 8.250 nan 0.000 0.440 356 A N 1.000 123.817 122.820 -0.006 0.000 1.930 356 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 356 A C 2.128 179.698 177.584 -0.024 0.000 1.175 356 A CA 1.078 53.116 52.037 0.002 0.000 0.627 356 A CB -0.491 18.521 19.000 0.021 0.000 0.815 356 A HN 0.314 nan 8.150 nan 0.000 0.443 357 L N -1.033 120.150 121.223 -0.065 0.000 2.017 357 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 357 L C 2.765 179.587 176.870 -0.080 0.000 1.073 357 L CA 1.747 56.527 54.840 -0.101 0.000 0.745 357 L CB -0.403 41.577 42.059 -0.132 0.000 0.894 357 L HN 0.391 nan 8.230 nan 0.000 0.432 358 R N 0.806 121.266 120.500 -0.066 0.000 2.096 358 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 358 R C 2.155 178.437 176.300 -0.029 0.000 1.127 358 R CA 1.621 57.684 56.100 -0.063 0.000 0.968 358 R CB -0.309 29.957 30.300 -0.056 0.000 0.861 358 R HN 0.147 nan 8.270 nan 0.000 0.440 359 K N 0.272 120.668 120.400 -0.007 0.000 2.026 359 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 359 K C 2.003 178.624 176.600 0.035 0.000 1.048 359 K CA 1.880 58.178 56.287 0.018 0.000 0.929 359 K CB -0.137 32.378 32.500 0.026 0.000 0.713 359 K HN 0.147 nan 8.250 nan 0.000 0.439 360 K N 0.047 120.464 120.400 0.028 0.000 2.057 360 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 360 K C 2.203 178.804 176.600 0.001 0.000 1.049 360 K CA 1.708 58.029 56.287 0.057 0.000 0.931 360 K CB -0.240 32.276 32.500 0.027 0.000 0.714 360 K HN 0.058 nan 8.250 nan 0.000 0.440 361 S N 0.130 115.796 115.700 -0.057 0.000 2.359 361 S HA -0.133 4.337 4.470 -0.001 0.000 0.224 361 S C 1.926 176.502 174.600 -0.041 0.000 1.035 361 S CA 1.551 59.697 58.200 -0.090 0.000 1.018 361 S CB -0.318 62.814 63.200 -0.114 0.000 0.876 361 S HN 0.239 nan 8.310 nan 0.000 0.448 362 V N 1.668 121.578 119.914 -0.006 0.000 2.287 362 V HA -0.153 3.966 4.120 -0.001 0.000 0.248 362 V C 2.447 178.582 176.094 0.068 0.000 1.053 362 V CA 1.976 64.289 62.300 0.022 0.000 1.027 362 V CB -0.727 31.111 31.823 0.026 0.000 0.646 362 V HN 0.491 nan 8.190 nan 0.000 0.447 363 L N -0.848 120.445 121.223 0.117 0.000 2.109 363 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 363 L C 2.085 179.168 176.870 0.355 0.000 1.086 363 L CA 1.640 56.616 54.840 0.226 0.000 0.760 363 L CB -0.587 41.633 42.059 0.269 0.000 0.910 363 L HN 0.269 nan 8.230 nan 0.000 0.437 364 L N -1.125 120.193 121.223 0.158 0.000 2.005 364 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 364 L C 2.307 179.189 176.870 0.020 0.000 1.072 364 L CA 2.348 57.125 54.840 -0.105 0.000 0.744 364 L CB -1.027 40.747 42.059 -0.476 0.000 0.895 364 L HN 0.259 nan 8.230 nan 0.000 0.433 365 T N -0.633 113.901 114.554 -0.033 0.000 2.821 365 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 365 T C 1.665 176.396 174.700 0.052 0.000 1.046 365 T CA 1.055 63.130 62.100 -0.041 0.000 1.139 365 T CB -0.750 68.073 68.868 -0.074 0.000 0.871 365 T HN 0.592 nan 8.240 nan 0.000 0.454 366 G N 0.092 108.956 108.800 0.108 0.000 2.418 366 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 366 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 366 G C 1.376 176.430 174.900 0.257 0.000 1.158 366 G CA 0.688 45.879 45.100 0.152 0.000 0.771 366 G HN 0.516 nan 8.290 nan 0.000 0.545 367 Y N 0.912 121.319 120.300 0.178 0.000 2.163 367 Y HA -0.026 4.523 4.550 -0.002 0.000 0.288 367 Y C 2.451 178.510 175.900 0.264 0.000 1.136 367 Y CA 1.199 59.448 58.100 0.248 0.000 1.147 367 Y CB -0.559 38.112 38.460 0.353 0.000 0.987 367 Y HN 0.128 nan 8.280 nan 0.000 0.509 368 L N 1.050 122.322 121.223 0.082 0.000 2.013 368 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 368 L C 2.390 179.288 176.870 0.047 0.000 1.073 368 L CA 2.592 57.426 54.840 -0.010 0.000 0.753 368 L CB -1.210 40.817 42.059 -0.053 0.000 0.890 368 L HN 0.460 nan 8.230 nan 0.000 0.432 369 E N -1.853 118.394 120.200 0.078 0.000 2.085 369 E HA -0.322 4.028 4.350 -0.001 0.000 0.194 369 E C 2.264 178.934 176.600 0.116 0.000 0.994 369 E CA 1.600 58.051 56.400 0.086 0.000 0.801 369 E CB -0.458 29.290 29.700 0.081 0.000 0.743 369 E HN 0.641 nan 8.360 nan 0.000 0.453 370 Y N 1.138 121.473 120.300 0.057 0.000 2.128 370 Y HA -0.229 4.320 4.550 -0.002 0.000 0.284 370 Y C 1.996 177.941 175.900 0.075 0.000 1.154 370 Y CA 1.880 60.028 58.100 0.079 0.000 1.149 370 Y CB -0.258 38.274 38.460 0.120 0.000 0.976 370 Y HN 0.036 nan 8.280 nan 0.000 0.505 371 L N -0.519 120.737 121.223 0.054 0.000 2.046 371 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 371 L C 2.446 179.329 176.870 0.020 0.000 1.077 371 L CA 1.490 56.322 54.840 -0.013 0.000 0.747 371 L CB -0.609 41.410 42.059 -0.067 0.000 0.896 371 L HN 0.290 nan 8.230 nan 0.000 0.432 372 I N -0.089 120.522 120.570 0.068 0.000 2.127 372 I HA -0.329 3.840 4.170 -0.001 0.000 0.241 372 I C 2.565 178.737 176.117 0.092 0.000 1.075 372 I CA 1.556 62.936 61.300 0.133 0.000 1.334 372 I CB -0.259 37.828 38.000 0.145 0.000 1.040 372 I HN 0.195 nan 8.210 nan 0.000 0.405 373 K N -0.599 119.809 120.400 0.014 0.000 2.148 373 K HA -0.218 4.101 4.320 -0.001 0.000 0.204 373 K C 2.237 178.788 176.600 -0.081 0.000 1.050 373 K CA 1.059 57.331 56.287 -0.025 0.000 0.942 373 K CB -0.282 32.193 32.500 -0.042 0.000 0.724 373 K HN 0.429 nan 8.250 nan 0.000 0.446 374 H N 1.186 120.102 119.070 -0.258 0.000 2.333 374 H HA -0.016 4.539 4.556 -0.002 0.000 0.302 374 H C 1.410 176.624 175.328 -0.190 0.000 1.075 374 H CA 1.355 57.242 56.048 -0.268 0.000 1.348 374 H CB 0.346 29.869 29.762 -0.399 0.000 1.393 374 H HN 0.160 nan 8.280 nan 0.000 0.509 375 N N -0.059 118.592 118.700 -0.083 0.000 2.270 375 N HA -0.117 4.622 4.740 -0.001 0.000 0.181 375 N C -0.167 174.933 175.510 -0.683 0.000 1.016 375 N CA 0.882 53.731 53.050 -0.335 0.000 0.870 375 N CB 0.080 38.409 38.487 -0.262 0.000 0.979 375 N HN 0.406 nan 8.380 nan 0.000 0.431 376 Y N -0.381 119.897 120.300 -0.036 0.000 2.497 376 Y HA 0.494 5.043 4.550 -0.001 0.000 0.333 376 Y C 0.671 176.550 175.900 -0.035 0.000 1.046 376 Y CA -0.898 57.188 58.100 -0.025 0.000 1.160 376 Y CB 0.965 39.437 38.460 0.020 0.000 1.123 376 Y HN -0.156 nan 8.280 nan 0.000 0.638 388 V N 3.069 122.996 119.914 0.021 0.000 2.483 388 V HA 0.646 4.765 4.120 -0.001 0.000 0.297 388 V C -0.926 175.116 176.094 -0.087 0.000 1.027 388 V CA -0.415 61.862 62.300 -0.039 0.000 0.855 388 V CB 1.521 33.376 31.823 0.055 0.000 0.995 388 V HN 0.594 nan 8.190 nan 0.000 0.424 389 N N 4.056 122.639 118.700 -0.195 0.000 2.354 389 N HA 0.622 5.361 4.740 -0.001 0.000 0.287 389 N C -0.867 174.535 175.510 -0.180 0.000 1.016 389 N CA -0.438 52.523 53.050 -0.147 0.000 0.871 389 N CB 2.098 40.507 38.487 -0.129 0.000 1.299 389 N HN 0.588 nan 8.380 nan 0.000 0.482 390 I N 3.033 123.535 120.570 -0.114 0.000 2.322 390 I HA 0.193 4.362 4.170 -0.001 0.000 0.292 390 I C 1.053 177.112 176.117 -0.096 0.000 1.060 390 I CA -0.191 61.046 61.300 -0.105 0.000 1.309 390 I CB 0.717 38.682 38.000 -0.058 0.000 1.415 390 I HN 0.597 nan 8.210 nan 0.000 0.492 391 I N 3.656 124.156 120.570 -0.117 0.000 2.500 391 I HA -0.087 4.082 4.170 -0.001 0.000 0.252 391 I C 1.099 177.164 176.117 -0.087 0.000 1.142 391 I CA 0.687 61.924 61.300 -0.105 0.000 1.451 391 I CB -0.174 37.748 38.000 -0.128 0.000 1.093 391 I HN 0.548 nan 8.210 nan 0.000 0.430 392 T N 3.451 117.954 114.554 -0.085 0.000 2.934 392 T HA 0.075 4.425 4.350 -0.001 0.000 0.306 392 T C -2.152 172.516 174.700 -0.053 0.000 1.042 392 T CA -0.738 61.319 62.100 -0.072 0.000 1.145 392 T CB 0.167 68.996 68.868 -0.064 0.000 0.982 392 T HN -0.034 nan 8.240 nan 0.000 0.544 393 P HA 0.041 nan 4.420 nan 0.000 0.265 393 P C 0.712 178.015 177.300 0.006 0.000 1.187 393 P CA -0.071 63.014 63.100 -0.025 0.000 0.766 393 P CB 0.460 32.137 31.700 -0.038 0.000 0.820 394 S N 1.214 116.929 115.700 0.024 0.000 2.446 394 S HA -0.098 4.371 4.470 -0.001 0.000 0.225 394 S C 0.927 175.559 174.600 0.053 0.000 1.016 394 S CA 0.355 58.573 58.200 0.031 0.000 0.943 394 S CB -0.732 62.482 63.200 0.023 0.000 0.786 394 S HN 0.540 nan 8.310 nan 0.000 0.508 395 H N 3.090 122.154 119.070 -0.011 0.000 3.004 395 H HA 0.133 4.688 4.556 -0.002 0.000 0.316 395 H C 1.756 177.084 175.328 -0.000 0.000 1.014 395 H CA 0.773 56.818 56.048 -0.006 0.000 1.454 395 H CB 1.488 31.240 29.762 -0.016 0.000 1.472 395 H HN 0.196 nan 8.280 nan 0.000 0.571 396 V N 2.957 122.839 119.914 -0.053 0.000 2.469 396 V HA -0.161 3.958 4.120 -0.001 0.000 0.251 396 V C 1.516 177.713 176.094 0.172 0.000 1.064 396 V CA 1.712 64.036 62.300 0.041 0.000 1.066 396 V CB -0.163 31.640 31.823 -0.034 0.000 0.667 396 V HN 0.573 nan 8.190 nan 0.000 0.461 397 E N 0.469 120.914 120.200 0.407 0.000 2.481 397 E HA 0.026 4.375 4.350 -0.001 0.000 0.195 397 E C 1.576 178.272 176.600 0.160 0.000 1.047 397 E CA 0.562 57.117 56.400 0.260 0.000 0.867 397 E CB 0.175 30.005 29.700 0.217 0.000 0.858 397 E HN 0.827 nan 8.360 nan 0.000 0.513 398 E N 1.121 121.405 120.200 0.140 0.000 2.499 398 E HA 0.050 4.399 4.350 -0.001 0.000 0.199 398 E C 0.504 177.130 176.600 0.043 0.000 1.016 398 E CA -0.129 56.280 56.400 0.014 0.000 0.933 398 E CB 0.507 30.178 29.700 -0.049 0.000 1.050 398 E HN 0.008 nan 8.360 nan 0.000 0.462 399 R N -0.740 119.815 120.500 0.092 0.000 2.734 399 R HA 0.529 4.868 4.340 -0.001 0.000 0.271 399 R C -0.321 175.973 176.300 -0.009 0.000 1.021 399 R CA -0.597 55.526 56.100 0.039 0.000 0.893 399 R CB 0.458 30.758 30.300 -0.001 0.000 1.244 399 R HN 0.002 nan 8.270 nan 0.000 0.464 400 G N -0.050 108.705 108.800 -0.075 0.000 2.945 400 G HA2 0.281 4.240 3.960 -0.001 0.000 0.156 400 G HA3 0.281 4.240 3.960 -0.001 0.000 0.156 400 G C 0.550 175.387 174.900 -0.104 0.000 1.375 400 G CA 0.055 45.064 45.100 -0.152 0.000 1.039 400 G HN 0.640 nan 8.290 nan 0.000 0.586 401 C N -0.320 118.914 119.300 -0.109 0.000 2.425 401 C HA 0.059 4.518 4.460 -0.001 0.000 0.277 401 C C 1.549 176.501 174.990 -0.063 0.000 1.280 401 C CA 0.460 59.439 59.018 -0.065 0.000 1.744 401 C CB -0.961 26.809 27.740 0.051 0.000 1.989 401 C HN 0.606 nan 8.230 nan 0.000 0.491 402 Q N 0.757 120.560 119.800 0.005 0.000 2.304 402 Q HA 0.455 4.795 4.340 -0.001 0.000 0.260 402 Q C -1.156 174.809 176.000 -0.059 0.000 0.965 402 Q CA 0.215 56.008 55.803 -0.017 0.000 0.898 402 Q CB 0.420 29.193 28.738 0.059 0.000 1.196 402 Q HN 0.561 nan 8.270 nan 0.000 0.402 403 L N 3.057 124.225 121.223 -0.093 0.000 2.346 403 L HA 0.472 4.811 4.340 -0.001 0.000 0.276 403 L C -0.397 176.423 176.870 -0.085 0.000 1.006 403 L CA -0.790 54.000 54.840 -0.085 0.000 0.817 403 L CB 2.202 44.209 42.059 -0.087 0.000 1.272 403 L HN 0.609 nan 8.230 nan 0.000 0.421 404 T N 4.019 118.515 114.554 -0.097 0.000 2.771 404 T HA 0.667 5.016 4.350 -0.001 0.000 0.281 404 T C -0.252 174.354 174.700 -0.158 0.000 0.982 404 T CA -0.189 61.833 62.100 -0.129 0.000 0.978 404 T CB 0.948 69.720 68.868 -0.159 0.000 0.930 404 T HN 0.258 nan 8.240 nan 0.000 0.447 405 I N 3.036 123.489 120.570 -0.195 0.000 2.545 405 I HA 0.470 4.639 4.170 -0.001 0.000 0.292 405 I C 0.449 176.240 176.117 -0.545 0.000 1.040 405 I CA -0.855 60.240 61.300 -0.342 0.000 1.068 405 I CB 2.391 40.201 38.000 -0.316 0.000 1.251 405 I HN 0.612 nan 8.210 nan 0.000 0.424 406 T N 1.504 115.697 114.554 -0.602 0.000 2.912 406 T HA 0.771 5.120 4.350 -0.001 0.000 0.288 406 T C -0.766 173.482 174.700 -0.753 0.000 1.030 406 T CA -0.618 61.150 62.100 -0.553 0.000 1.020 406 T CB 1.492 70.205 68.868 -0.260 0.000 1.056 406 T HN 0.193 nan 8.240 nan 0.000 0.480 407 F N -0.010 119.909 119.950 -0.052 0.000 2.577 407 F HA 0.617 5.142 4.527 -0.002 0.000 0.318 407 F C 0.500 176.265 175.800 -0.058 0.000 1.065 407 F CA -1.173 56.786 58.000 -0.068 0.000 0.929 407 F CB 2.558 41.510 39.000 -0.080 0.000 1.237 407 F HN 0.543 nan 8.300 nan 0.000 0.468 408 S N 1.665 117.441 115.700 0.126 0.000 2.217 408 S HA 0.470 4.939 4.470 -0.001 0.000 0.168 408 S C -0.988 173.635 174.600 0.039 0.000 1.526 408 S CA -0.564 57.671 58.200 0.057 0.000 1.150 408 S CB 0.181 63.395 63.200 0.025 0.000 1.158 408 S HN 0.420 nan 8.310 nan 0.000 0.473 409 V N 0.743 120.679 119.914 0.036 0.000 2.380 409 V HA 0.478 4.597 4.120 -0.001 0.000 0.286 409 V C -2.550 173.541 176.094 -0.006 0.000 1.015 409 V CA -2.100 60.197 62.300 -0.006 0.000 0.834 409 V CB 1.282 33.072 31.823 -0.056 0.000 1.009 409 V HN 0.140 nan 8.190 nan 0.000 0.428 410 P HA -0.035 nan 4.420 nan 0.000 0.221 410 P C 1.127 178.422 177.300 -0.009 0.000 1.150 410 P CA 1.181 64.279 63.100 -0.003 0.000 0.800 410 P CB 0.129 31.827 31.700 -0.002 0.000 0.787 411 N N -1.230 117.459 118.700 -0.019 0.000 2.353 411 N HA -0.003 4.736 4.740 -0.001 0.000 0.185 411 N C 0.302 175.792 175.510 -0.033 0.000 1.098 411 N CA 0.613 53.649 53.050 -0.023 0.000 0.872 411 N CB 0.085 38.557 38.487 -0.024 0.000 0.970 411 N HN 0.008 nan 8.380 nan 0.000 0.467 412 K N 1.151 121.524 120.400 -0.044 0.000 2.397 412 K HA 0.153 4.472 4.320 -0.001 0.000 0.253 412 K C -1.484 175.083 176.600 -0.055 0.000 0.932 412 K CA -0.493 55.754 56.287 -0.066 0.000 0.795 412 K CB 2.159 34.592 32.500 -0.112 0.000 1.159 412 K HN -0.026 nan 8.250 nan 0.000 0.424 413 D N 3.807 124.183 120.400 -0.039 0.000 2.441 413 D HA 0.072 4.711 4.640 -0.001 0.000 0.221 413 D C 0.958 177.232 176.300 -0.043 0.000 1.156 413 D CA -0.206 53.792 54.000 -0.004 0.000 0.896 413 D CB 0.940 41.762 40.800 0.037 0.000 1.028 413 D HN 0.113 nan 8.370 nan 0.000 0.509 414 V N 4.617 124.471 119.914 -0.100 0.000 2.343 414 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 414 V C 2.113 178.158 176.094 -0.082 0.000 1.051 414 V CA 1.213 63.371 62.300 -0.237 0.000 1.036 414 V CB -0.774 30.655 31.823 -0.657 0.000 0.654 414 V HN 0.546 nan 8.190 nan 0.000 0.451 415 F N 1.162 121.074 119.950 -0.062 0.000 2.095 415 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 415 F C 2.557 178.348 175.800 -0.015 0.000 1.104 415 F CA 2.092 60.093 58.000 0.001 0.000 1.232 415 F CB -0.382 38.641 39.000 0.039 0.000 0.987 415 F HN 0.140 nan 8.300 nan 0.000 0.475 416 Q N -0.234 119.540 119.800 -0.044 0.000 2.124 416 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 416 Q C 2.066 177.951 176.000 -0.192 0.000 0.977 416 Q CA 1.582 57.300 55.803 -0.141 0.000 0.850 416 Q CB -0.272 28.471 28.738 0.009 0.000 0.901 416 Q HN 0.440 nan 8.270 nan 0.000 0.429 417 E N 0.646 120.752 120.200 -0.157 0.000 2.150 417 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 417 E C 2.078 178.564 176.600 -0.189 0.000 0.985 417 E CA 0.671 56.976 56.400 -0.158 0.000 0.814 417 E CB -0.071 29.538 29.700 -0.153 0.000 0.752 417 E HN 0.372 nan 8.360 nan 0.000 0.466 418 L N 0.997 122.085 121.223 -0.225 0.000 2.027 418 L HA -0.186 4.153 4.340 -0.001 0.000 0.206 418 L C 2.615 179.347 176.870 -0.230 0.000 1.074 418 L CA 1.661 56.376 54.840 -0.209 0.000 0.745 418 L CB -0.479 41.496 42.059 -0.139 0.000 0.898 418 L HN 0.190 nan 8.230 nan 0.000 0.433 419 E N 0.451 120.430 120.200 -0.369 0.000 2.150 419 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 419 E C 1.970 178.456 176.600 -0.190 0.000 0.985 419 E CA 1.047 57.249 56.400 -0.330 0.000 0.814 419 E CB -0.191 29.194 29.700 -0.525 0.000 0.752 419 E HN 0.355 nan 8.360 nan 0.000 0.466 420 K N 0.299 120.595 120.400 -0.173 0.000 2.280 420 K HA -0.042 4.277 4.320 -0.001 0.000 0.202 420 K C 1.696 178.241 176.600 -0.090 0.000 1.047 420 K CA 1.122 57.343 56.287 -0.110 0.000 0.942 420 K CB 0.056 32.497 32.500 -0.099 0.000 0.739 420 K HN 0.071 nan 8.250 nan 0.000 0.457 421 R N -0.985 119.452 120.500 -0.105 0.000 2.468 421 R HA 0.107 4.446 4.340 -0.001 0.000 0.280 421 R C 0.454 176.710 176.300 -0.073 0.000 0.963 421 R CA 0.406 56.454 56.100 -0.086 0.000 1.083 421 R CB 1.086 31.325 30.300 -0.102 0.000 1.200 421 R HN 0.279 nan 8.270 nan 0.000 0.541 422 G N 0.651 109.408 108.800 -0.073 0.000 2.132 422 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.234 422 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.234 422 G C 0.003 174.868 174.900 -0.058 0.000 0.989 422 G CA -0.151 44.920 45.100 -0.048 0.000 0.676 422 G HN 0.131 nan 8.290 nan 0.000 0.522 423 V N 1.094 120.960 119.914 -0.080 0.000 2.432 423 V HA 0.482 4.601 4.120 -0.001 0.000 0.271 423 V C 0.701 176.749 176.094 -0.075 0.000 1.046 423 V CA -0.514 61.739 62.300 -0.078 0.000 0.945 423 V CB 1.700 33.531 31.823 0.013 0.000 0.992 423 V HN 0.285 nan 8.190 nan 0.000 0.471 424 V N 5.861 125.723 119.914 -0.087 0.000 2.333 424 V HA 0.539 4.658 4.120 -0.001 0.000 0.274 424 V C 0.198 176.243 176.094 -0.081 0.000 1.028 424 V CA -0.308 61.939 62.300 -0.089 0.000 0.851 424 V CB 0.668 32.419 31.823 -0.121 0.000 1.000 424 V HN 1.155 nan 8.190 nan 0.000 0.456 425 C N 1.872 121.218 119.300 0.077 0.000 3.311 425 C HA 0.730 5.190 4.460 -0.001 0.000 0.366 425 C C -1.048 174.143 174.990 0.334 0.000 1.694 425 C CA -0.788 58.336 59.018 0.177 0.000 1.244 425 C CB 1.895 29.786 27.740 0.252 0.000 2.038 425 C HN 0.633 nan 8.230 nan 0.000 0.436 426 D N 0.637 121.189 120.400 0.254 0.000 2.252 426 D HA 0.410 5.049 4.640 -0.001 0.000 0.245 426 D C -1.216 175.050 176.300 -0.056 0.000 1.009 426 D CA -0.122 53.958 54.000 0.133 0.000 0.870 426 D CB 1.979 42.848 40.800 0.115 0.000 1.251 426 D HN 0.584 nan 8.370 nan 0.000 0.460 427 K N 2.055 122.186 120.400 -0.449 0.000 2.159 427 K HA 0.417 4.736 4.320 -0.001 0.000 0.266 427 K C -0.691 175.734 176.600 -0.290 0.000 0.975 427 K CA -0.606 55.342 56.287 -0.564 0.000 0.865 427 K CB 1.229 33.017 32.500 -1.186 0.000 1.087 427 K HN 0.115 nan 8.250 nan 0.000 0.446 428 R N 2.086 122.433 120.500 -0.256 0.000 2.599 428 R HA 0.284 4.624 4.340 -0.001 0.000 0.295 428 R C -0.923 175.285 176.300 -0.152 0.000 0.963 428 R CA -0.700 55.251 56.100 -0.248 0.000 0.883 428 R CB 0.872 30.866 30.300 -0.509 0.000 1.171 428 R HN 0.737 nan 8.270 nan 0.000 0.450 429 N N 4.047 122.691 118.700 -0.094 0.000 2.381 429 N HA 0.079 4.819 4.740 -0.001 0.000 0.241 429 N C -1.716 173.764 175.510 -0.050 0.000 1.279 429 N CA -0.818 52.203 53.050 -0.048 0.000 0.896 429 N CB 0.504 38.980 38.487 -0.019 0.000 1.118 429 N HN 0.360 nan 8.380 nan 0.000 0.438 430 P HA -0.021 nan 4.420 nan 0.000 0.219 430 P C -0.221 177.091 177.300 0.020 0.000 1.154 430 P CA 1.304 64.402 63.100 -0.002 0.000 0.826 430 P CB 0.323 32.025 31.700 0.003 0.000 0.795 431 N N -0.528 118.197 118.700 0.040 0.000 2.732 431 N HA 0.368 5.107 4.740 -0.001 0.000 0.235 431 N C -0.964 174.673 175.510 0.211 0.000 1.466 431 N CA -0.098 53.026 53.050 0.123 0.000 0.751 431 N CB 0.412 38.976 38.487 0.129 0.000 1.317 431 N HN -0.015 nan 8.380 nan 0.000 0.525 432 G N 0.226 109.105 108.800 0.132 0.000 2.725 432 G HA2 0.762 4.721 3.960 -0.001 0.000 0.288 432 G HA3 0.762 4.721 3.960 -0.001 0.000 0.288 432 G C -1.102 173.859 174.900 0.102 0.000 1.399 432 G CA -0.708 44.431 45.100 0.065 0.000 0.859 432 G HN 0.291 nan 8.290 nan 0.000 0.479 433 I N -2.691 117.926 120.570 0.078 0.000 2.913 433 I HA 0.731 4.900 4.170 -0.001 0.000 0.302 433 I C -1.016 175.116 176.117 0.024 0.000 1.246 433 I CA -1.384 59.997 61.300 0.135 0.000 1.010 433 I CB 2.609 40.836 38.000 0.377 0.000 1.259 433 I HN 0.344 nan 8.210 nan 0.000 0.434 434 R N 3.535 124.052 120.500 0.028 0.000 2.338 434 R HA 0.734 5.073 4.340 -0.001 0.000 0.317 434 R C -1.028 175.299 176.300 0.045 0.000 0.968 434 R CA -0.915 55.187 56.100 0.004 0.000 0.849 434 R CB 2.346 32.651 30.300 0.008 0.000 1.128 434 R HN 0.658 nan 8.270 nan 0.000 0.448 435 V N -1.113 118.787 119.914 -0.022 0.000 2.656 435 V HA 0.885 5.004 4.120 -0.001 0.000 0.307 435 V C -0.434 175.538 176.094 -0.205 0.000 1.051 435 V CA -0.977 61.266 62.300 -0.094 0.000 0.893 435 V CB 1.852 33.542 31.823 -0.223 0.000 0.999 435 V HN 0.843 nan 8.190 nan 0.000 0.426 436 A N 5.010 127.692 122.820 -0.230 0.000 2.815 436 A HA 0.838 5.157 4.320 -0.001 0.000 0.318 436 A C -2.928 174.439 177.584 -0.361 0.000 1.186 436 A CA -1.508 50.394 52.037 -0.225 0.000 0.754 436 A CB 0.849 19.828 19.000 -0.035 0.000 1.151 436 A HN 0.699 nan 8.150 nan 0.000 0.452 437 P HA 0.271 nan 4.420 nan 0.000 0.271 437 P C 0.099 177.206 177.300 -0.322 0.000 1.226 437 P CA 0.151 62.847 63.100 -0.672 0.000 0.765 437 P CB 1.124 32.308 31.700 -0.860 0.000 0.835 438 V N 2.107 121.854 119.914 -0.279 0.000 2.547 438 V HA 0.494 4.614 4.120 -0.001 0.000 0.299 438 V C -1.783 174.077 176.094 -0.390 0.000 1.040 438 V CA -2.406 59.706 62.300 -0.312 0.000 0.913 438 V CB 1.748 33.337 31.823 -0.390 0.000 0.992 438 V HN 0.294 nan 8.190 nan 0.000 0.449 439 P HA -0.064 nan 4.420 nan 0.000 0.221 439 P C 1.680 178.809 177.300 -0.286 0.000 1.150 439 P CA 1.003 63.944 63.100 -0.264 0.000 0.800 439 P CB 0.375 31.957 31.700 -0.197 0.000 0.787 440 L N -1.200 119.764 121.223 -0.433 0.000 2.046 440 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 440 L C 2.238 178.986 176.870 -0.205 0.000 1.077 440 L CA 1.815 56.425 54.840 -0.384 0.000 0.747 440 L CB -0.648 41.092 42.059 -0.531 0.000 0.896 440 L HN 0.119 nan 8.230 nan 0.000 0.432 441 Y N -4.504 115.647 120.300 -0.248 0.000 2.666 441 Y HA 0.399 4.947 4.550 -0.003 0.000 0.260 441 Y C 0.061 175.941 175.900 -0.033 0.000 1.089 441 Y CA -1.584 56.419 58.100 -0.161 0.000 1.246 441 Y CB -1.011 37.220 38.460 -0.381 0.000 1.353 441 Y HN -0.075 nan 8.280 nan 0.000 0.558 442 N N 1.334 120.019 118.700 -0.024 0.000 2.456 442 N HA 0.539 5.278 4.740 -0.001 0.000 0.296 442 N C -0.517 175.014 175.510 0.035 0.000 1.102 442 N CA -0.375 52.739 53.050 0.106 0.000 0.924 442 N CB 1.338 39.894 38.487 0.115 0.000 1.186 442 N HN 0.344 nan 8.380 nan 0.000 0.492 443 S N 0.102 115.877 115.700 0.125 0.000 2.704 443 S HA 0.416 4.885 4.470 -0.001 0.000 0.305 443 S C 0.404 175.073 174.600 0.116 0.000 1.107 443 S CA -0.695 57.581 58.200 0.126 0.000 0.993 443 S CB 0.627 63.975 63.200 0.246 0.000 1.110 443 S HN 0.433 nan 8.310 nan 0.000 0.534 444 F N 0.197 120.282 119.950 0.224 0.000 2.216 444 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 444 F C 2.632 178.707 175.800 0.458 0.000 1.085 444 F CA 1.862 60.041 58.000 0.297 0.000 1.326 444 F CB -0.576 38.470 39.000 0.076 0.000 1.027 444 F HN 0.813 nan 8.300 nan 0.000 0.497 445 H N 0.077 119.402 119.070 0.425 0.000 2.387 445 H HA -0.169 4.387 4.556 -0.002 0.000 0.299 445 H C 1.611 177.176 175.328 0.395 0.000 1.090 445 H CA 1.448 57.723 56.048 0.379 0.000 1.332 445 H CB -0.002 29.908 29.762 0.247 0.000 1.386 445 H HN 0.147 nan 8.280 nan 0.000 0.516 446 D N 0.091 120.695 120.400 0.340 0.000 2.116 446 D HA -0.152 4.488 4.640 -0.001 0.000 0.193 446 D C 2.400 178.937 176.300 0.395 0.000 0.998 446 D CA 1.005 55.169 54.000 0.273 0.000 0.836 446 D CB -0.332 40.675 40.800 0.345 0.000 0.951 446 D HN 0.202 nan 8.370 nan 0.000 0.449 447 V N 0.426 120.645 119.914 0.509 0.000 2.295 447 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 447 V C 2.198 178.532 176.094 0.400 0.000 1.049 447 V CA 1.556 64.148 62.300 0.487 0.000 1.024 447 V CB -0.659 31.385 31.823 0.369 0.000 0.648 447 V HN 0.213 nan 8.190 nan 0.000 0.447 448 Y N 1.218 121.710 120.300 0.319 0.000 2.097 448 Y HA -0.281 4.268 4.550 -0.002 0.000 0.282 448 Y C 2.541 178.508 175.900 0.111 0.000 1.152 448 Y CA 2.071 60.304 58.100 0.222 0.000 1.136 448 Y CB -0.246 38.404 38.460 0.318 0.000 0.975 448 Y HN 0.147 nan 8.280 nan 0.000 0.498 449 K N -0.654 119.782 120.400 0.061 0.000 2.032 449 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 449 K C 2.044 178.606 176.600 -0.063 0.000 1.048 449 K CA 1.827 58.068 56.287 -0.077 0.000 0.927 449 K CB -0.655 31.801 32.500 -0.074 0.000 0.712 449 K HN 0.401 nan 8.250 nan 0.000 0.441 450 F N 2.213 122.123 119.950 -0.067 0.000 2.095 450 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 450 F C 2.471 178.253 175.800 -0.030 0.000 1.104 450 F CA 2.214 60.194 58.000 -0.035 0.000 1.232 450 F CB -0.740 38.342 39.000 0.135 0.000 0.987 450 F HN 0.082 nan 8.300 nan 0.000 0.475 451 T N -1.825 112.727 114.554 -0.003 0.000 2.867 451 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 451 T C 1.831 176.390 174.700 -0.236 0.000 1.057 451 T CA 1.467 63.494 62.100 -0.121 0.000 1.136 451 T CB -0.808 68.077 68.868 0.029 0.000 0.874 451 T HN 0.403 nan 8.240 nan 0.000 0.466 452 N N 1.171 119.687 118.700 -0.306 0.000 2.270 452 N HA 0.081 4.820 4.740 -0.001 0.000 0.181 452 N C 1.945 177.322 175.510 -0.221 0.000 1.016 452 N CA 1.017 53.899 53.050 -0.280 0.000 0.870 452 N CB -0.206 38.050 38.487 -0.384 0.000 0.979 452 N HN 0.411 nan 8.380 nan 0.000 0.431 453 L N 0.621 121.686 121.223 -0.263 0.000 2.046 453 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 453 L C 2.418 179.106 176.870 -0.305 0.000 1.077 453 L CA 0.633 55.319 54.840 -0.256 0.000 0.747 453 L CB -0.395 41.507 42.059 -0.261 0.000 0.896 453 L HN 0.133 nan 8.230 nan 0.000 0.432 454 L N -0.428 120.530 121.223 -0.443 0.000 2.017 454 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 454 L C 2.489 179.229 176.870 -0.216 0.000 1.073 454 L CA 2.112 56.700 54.840 -0.419 0.000 0.745 454 L CB -0.803 40.933 42.059 -0.537 0.000 0.894 454 L HN 0.134 nan 8.230 nan 0.000 0.432 455 T N -1.304 113.209 114.554 -0.069 0.000 2.665 455 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 455 T C 2.086 176.805 174.700 0.032 0.000 1.035 455 T CA 1.781 63.960 62.100 0.132 0.000 1.151 455 T CB -0.522 68.399 68.868 0.088 0.000 0.862 455 T HN 0.483 nan 8.240 nan 0.000 0.438 456 S N 0.308 115.973 115.700 -0.058 0.000 2.382 456 S HA -0.042 4.427 4.470 -0.001 0.000 0.228 456 S C 2.027 176.574 174.600 -0.087 0.000 1.027 456 S CA 0.863 59.025 58.200 -0.064 0.000 0.991 456 S CB -0.477 62.673 63.200 -0.083 0.000 0.823 456 S HN 0.462 nan 8.310 nan 0.000 0.469 457 I N 0.985 121.470 120.570 -0.142 0.000 2.202 457 I HA -0.147 4.023 4.170 -0.001 0.000 0.242 457 I C 2.148 178.160 176.117 -0.175 0.000 1.091 457 I CA 1.063 62.259 61.300 -0.173 0.000 1.368 457 I CB -0.285 37.569 38.000 -0.243 0.000 1.058 457 I HN 0.287 nan 8.210 nan 0.000 0.410 458 L N 0.139 121.238 121.223 -0.208 0.000 2.141 458 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 458 L C 1.647 178.467 176.870 -0.085 0.000 1.094 458 L CA 1.011 55.714 54.840 -0.229 0.000 0.763 458 L CB -0.583 41.197 42.059 -0.465 0.000 0.908 458 L HN 0.237 nan 8.230 nan 0.000 0.437 459 D N -0.300 120.099 120.400 -0.002 0.000 2.371 459 D HA 0.020 4.659 4.640 -0.001 0.000 0.221 459 D C 0.739 177.031 176.300 -0.013 0.000 0.986 459 D CA 0.330 54.347 54.000 0.028 0.000 0.899 459 D CB 0.128 40.956 40.800 0.046 0.000 0.902 459 D HN 0.165 nan 8.370 nan 0.000 0.530 460 S N 0.000 115.674 115.700 -0.043 0.000 2.498 460 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 460 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 460 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 460 S HN 0.000 nan 8.310 nan 0.000 0.517