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 2xso_1_G DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAFXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPAMN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.453 175.510 -0.096 0.000 1.280 18 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 18 N CB 0.000 38.489 38.487 0.004 0.000 1.341 19 W N 2.724 124.021 121.300 -0.005 0.000 2.416 19 W HA 0.271 4.929 4.660 -0.002 0.000 0.318 19 W C 0.824 177.326 176.519 -0.029 0.000 1.150 19 W CA -0.234 57.104 57.345 -0.012 0.000 1.392 19 W CB 0.592 30.045 29.460 -0.011 0.000 1.311 19 W HN 0.412 nan 8.180 nan 0.000 0.436 20 T N 1.508 116.149 114.554 0.144 0.000 2.898 20 T HA 0.112 4.461 4.350 -0.002 0.000 0.301 20 T C -1.671 173.086 174.700 0.095 0.000 1.049 20 T CA -1.335 60.815 62.100 0.083 0.000 1.095 20 T CB 1.264 70.151 68.868 0.031 0.000 0.976 20 T HN 0.137 nan 8.240 nan 0.000 0.539 21 P HA -0.085 nan 4.420 nan 0.000 0.218 21 P C 1.150 178.455 177.300 0.008 0.000 1.146 21 P CA 1.016 64.112 63.100 -0.006 0.000 0.813 21 P CB 0.058 31.738 31.700 -0.034 0.000 0.778 22 E N -0.380 119.835 120.200 0.026 0.000 2.072 22 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 22 E C 2.172 178.811 176.600 0.065 0.000 0.985 22 E CA 1.391 57.808 56.400 0.028 0.000 0.801 22 E CB -0.947 28.765 29.700 0.019 0.000 0.750 22 E HN 0.143 nan 8.360 nan 0.000 0.452 23 A N 0.731 123.620 122.820 0.114 0.000 1.877 23 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 23 A C 2.246 180.002 177.584 0.287 0.000 1.186 23 A CA 1.239 53.404 52.037 0.213 0.000 0.620 23 A CB -0.679 18.471 19.000 0.250 0.000 0.822 23 A HN 0.173 nan 8.150 nan 0.000 0.443 24 I N -0.720 119.984 120.570 0.224 0.000 2.226 24 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 24 I C 2.707 178.828 176.117 0.007 0.000 1.100 24 I CA 1.294 62.621 61.300 0.046 0.000 1.374 24 I CB -0.277 37.653 38.000 -0.117 0.000 1.057 24 I HN 0.265 nan 8.210 nan 0.000 0.413 25 R N 0.340 120.837 120.500 -0.004 0.000 2.139 25 R HA -0.141 4.198 4.340 -0.002 0.000 0.243 25 R C 2.067 178.381 176.300 0.024 0.000 1.145 25 R CA 1.436 57.526 56.100 -0.017 0.000 0.976 25 R CB -0.652 29.634 30.300 -0.022 0.000 0.866 25 R HN 0.459 nan 8.270 nan 0.000 0.449 26 G N -0.098 108.735 108.800 0.055 0.000 3.088 26 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.212 26 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.212 26 G C 1.174 176.112 174.900 0.063 0.000 1.173 26 G CA -0.198 44.937 45.100 0.058 0.000 0.779 26 G HN 0.134 nan 8.290 nan 0.000 0.540 27 L N -0.180 121.088 121.223 0.076 0.000 2.341 27 L HA 0.193 4.532 4.340 -0.002 0.000 0.214 27 L C 0.187 177.048 176.870 -0.015 0.000 1.115 27 L CA 0.295 55.164 54.840 0.049 0.000 0.820 27 L CB 0.282 42.391 42.059 0.082 0.000 0.944 27 L HN -0.043 nan 8.230 nan 0.000 0.452 28 V N -0.771 119.157 119.914 0.022 0.000 2.709 28 V HA 0.336 4.455 4.120 -0.002 0.000 0.308 28 V C -1.187 174.921 176.094 0.024 0.000 1.062 28 V CA -0.763 61.534 62.300 -0.004 0.000 0.901 28 V CB 2.459 34.324 31.823 0.070 0.000 1.003 28 V HN -0.081 nan 8.190 nan 0.000 0.425 29 D N 3.143 123.546 120.400 0.005 0.000 2.420 29 D HA 0.245 4.883 4.640 -0.002 0.000 0.255 29 D C 0.786 177.098 176.300 0.020 0.000 1.185 29 D CA -0.360 53.653 54.000 0.021 0.000 0.904 29 D CB 2.000 42.802 40.800 0.002 0.000 1.102 29 D HN 0.736 nan 8.370 nan 0.000 0.534 30 Q N 1.926 121.757 119.800 0.051 0.000 2.378 30 Q HA -0.022 4.316 4.340 -0.002 0.000 0.205 30 Q C 0.569 176.559 176.000 -0.017 0.000 0.954 30 Q CA 0.801 56.612 55.803 0.013 0.000 0.901 30 Q CB 0.367 29.097 28.738 -0.012 0.000 0.981 30 Q HN 0.242 nan 8.270 nan 0.000 0.483 31 E N 1.888 122.084 120.200 -0.008 0.000 2.076 31 E HA -0.069 4.280 4.350 -0.002 0.000 0.190 31 E C 1.494 178.087 176.600 -0.012 0.000 0.979 31 E CA 1.041 57.432 56.400 -0.014 0.000 0.807 31 E CB 0.076 29.773 29.700 -0.005 0.000 0.761 31 E HN 0.464 nan 8.360 nan 0.000 0.454 32 K N -0.312 120.083 120.400 -0.008 0.000 2.361 32 K HA 0.112 4.430 4.320 -0.002 0.000 0.196 32 K C 0.649 177.240 176.600 -0.016 0.000 1.039 32 K CA 0.503 56.784 56.287 -0.011 0.000 1.001 32 K CB 0.492 32.987 32.500 -0.009 0.000 0.795 32 K HN 0.191 nan 8.250 nan 0.000 0.495 33 G N 2.097 110.887 108.800 -0.018 0.000 2.353 33 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.294 33 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.294 33 G C -0.501 174.377 174.900 -0.038 0.000 1.077 33 G CA -0.102 44.984 45.100 -0.024 0.000 1.098 33 G HN 0.127 nan 8.290 nan 0.000 0.511 34 L N -0.418 120.776 121.223 -0.048 0.000 2.401 34 L HA 0.775 5.114 4.340 -0.002 0.000 0.266 34 L C 0.229 177.033 176.870 -0.112 0.000 0.991 34 L CA -1.116 53.685 54.840 -0.065 0.000 0.818 34 L CB 2.136 44.170 42.059 -0.041 0.000 1.321 34 L HN 0.136 nan 8.230 nan 0.000 0.413 35 L N 1.776 122.907 121.223 -0.152 0.000 2.385 35 L HA 0.453 4.792 4.340 -0.002 0.000 0.273 35 L C -0.711 176.046 176.870 -0.188 0.000 0.990 35 L CA -0.633 54.053 54.840 -0.256 0.000 0.821 35 L CB 2.210 44.005 42.059 -0.440 0.000 1.279 35 L HN 0.498 nan 8.230 nan 0.000 0.412 36 D N 4.550 124.835 120.400 -0.192 0.000 2.339 36 D HA 0.152 4.791 4.640 -0.002 0.000 0.256 36 D C -1.756 174.443 176.300 -0.168 0.000 1.214 36 D CA -1.630 52.297 54.000 -0.122 0.000 0.877 36 D CB 1.983 42.747 40.800 -0.059 0.000 1.111 36 D HN 0.230 nan 8.370 nan 0.000 0.478 37 P HA -0.040 nan 4.420 nan 0.000 0.225 37 P C 1.200 178.528 177.300 0.046 0.000 1.148 37 P CA 0.606 63.748 63.100 0.069 0.000 0.779 37 P CB 0.262 32.018 31.700 0.094 0.000 0.780 38 R N 0.176 120.672 120.500 -0.008 0.000 2.159 38 R HA -0.102 4.237 4.340 -0.002 0.000 0.237 38 R C 2.331 178.584 176.300 -0.079 0.000 1.131 38 R CA 1.262 57.381 56.100 0.030 0.000 0.982 38 R CB -1.020 29.357 30.300 0.127 0.000 0.868 38 R HN 0.335 nan 8.270 nan 0.000 0.453 39 I N -2.246 118.139 120.570 -0.310 0.000 2.423 39 I HA -0.278 3.891 4.170 -0.002 0.000 0.254 39 I C 1.011 176.820 176.117 -0.514 0.000 1.151 39 I CA 1.610 62.596 61.300 -0.523 0.000 1.421 39 I CB -0.404 37.001 38.000 -0.992 0.000 1.079 39 I HN 0.078 nan 8.210 nan 0.000 0.431 40 Y N 0.895 121.036 120.300 -0.266 0.000 2.482 40 Y HA 0.422 4.971 4.550 -0.002 0.000 0.270 40 Y C 2.371 178.231 175.900 -0.067 0.000 1.152 40 Y CA 0.270 58.214 58.100 -0.260 0.000 1.292 40 Y CB 0.123 38.404 38.460 -0.298 0.000 1.070 40 Y HN 0.253 nan 8.280 nan 0.000 0.528 41 A N -1.398 121.489 122.820 0.112 0.000 2.066 41 A HA 0.040 4.359 4.320 -0.002 0.000 0.198 41 A C 0.375 178.032 177.584 0.121 0.000 1.405 41 A CA -0.234 51.876 52.037 0.121 0.000 0.973 41 A CB 0.157 19.235 19.000 0.129 0.000 1.026 41 A HN 0.143 nan 8.150 nan 0.000 0.474 42 D N 0.453 120.931 120.400 0.130 0.000 2.401 42 D HA 0.080 4.719 4.640 -0.002 0.000 0.254 42 D C 0.843 177.264 176.300 0.201 0.000 1.192 42 D CA 0.191 54.302 54.000 0.185 0.000 0.885 42 D CB 1.339 42.281 40.800 0.236 0.000 1.147 42 D HN 0.295 nan 8.370 nan 0.000 0.478 43 Q N 2.411 122.333 119.800 0.204 0.000 2.119 43 Q HA -0.123 4.216 4.340 -0.002 0.000 0.201 43 Q C 1.653 177.809 176.000 0.259 0.000 0.972 43 Q CA 1.496 57.429 55.803 0.217 0.000 0.847 43 Q CB -0.026 28.808 28.738 0.161 0.000 0.903 43 Q HN 0.389 nan 8.270 nan 0.000 0.433 44 S N 0.187 116.045 115.700 0.264 0.000 2.356 44 S HA -0.104 4.365 4.470 -0.002 0.000 0.223 44 S C 1.816 176.511 174.600 0.158 0.000 1.032 44 S CA 1.303 59.667 58.200 0.272 0.000 1.005 44 S CB -0.414 63.060 63.200 0.456 0.000 0.867 44 S HN 0.393 nan 8.310 nan 0.000 0.449 45 L N -0.042 121.205 121.223 0.040 0.000 2.042 45 L HA -0.179 4.159 4.340 -0.002 0.000 0.210 45 L C 2.389 179.314 176.870 0.091 0.000 1.076 45 L CA 1.717 56.482 54.840 -0.125 0.000 0.749 45 L CB -0.625 41.305 42.059 -0.214 0.000 0.893 45 L HN 0.340 nan 8.230 nan 0.000 0.432 46 Y N 1.117 121.483 120.300 0.111 0.000 2.128 46 Y HA -0.305 4.244 4.550 -0.002 0.000 0.284 46 Y C 2.468 178.462 175.900 0.156 0.000 1.154 46 Y CA 1.949 60.161 58.100 0.185 0.000 1.149 46 Y CB -0.198 38.361 38.460 0.165 0.000 0.976 46 Y HN 0.184 nan 8.280 nan 0.000 0.505 47 E N -0.307 119.914 120.200 0.035 0.000 2.110 47 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 47 E C 2.018 178.571 176.600 -0.079 0.000 0.988 47 E CA 1.340 57.712 56.400 -0.048 0.000 0.804 47 E CB -0.282 29.470 29.700 0.085 0.000 0.745 47 E HN 0.367 nan 8.360 nan 0.000 0.458 48 L N 1.172 122.371 121.223 -0.040 0.000 2.046 48 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 48 L C 2.103 178.916 176.870 -0.094 0.000 1.077 48 L CA 1.673 56.471 54.840 -0.071 0.000 0.747 48 L CB -0.347 41.651 42.059 -0.102 0.000 0.896 48 L HN 0.096 nan 8.230 nan 0.000 0.432 49 E N -0.601 119.565 120.200 -0.058 0.000 2.085 49 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 49 E C 2.316 178.979 176.600 0.105 0.000 0.994 49 E CA 1.058 57.480 56.400 0.038 0.000 0.801 49 E CB -0.200 29.683 29.700 0.305 0.000 0.743 49 E HN 0.415 nan 8.360 nan 0.000 0.453 50 L N 0.695 121.906 121.223 -0.020 0.000 2.079 50 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 50 L C 2.609 179.515 176.870 0.059 0.000 1.081 50 L CA 1.312 56.167 54.840 0.025 0.000 0.752 50 L CB -0.385 41.553 42.059 -0.201 0.000 0.896 50 L HN 0.261 nan 8.230 nan 0.000 0.433 51 E N -0.022 120.172 120.200 -0.010 0.000 2.021 51 E HA -0.138 4.211 4.350 -0.002 0.000 0.189 51 E C 2.296 178.884 176.600 -0.021 0.000 0.980 51 E CA 0.501 56.891 56.400 -0.017 0.000 0.803 51 E CB 0.216 29.890 29.700 -0.042 0.000 0.766 51 E HN 0.274 nan 8.360 nan 0.000 0.449 52 R N 0.058 120.512 120.500 -0.078 0.000 2.210 52 R HA 0.056 4.395 4.340 -0.002 0.000 0.203 52 R C 2.050 178.260 176.300 -0.150 0.000 1.010 52 R CA 0.414 56.429 56.100 -0.141 0.000 1.008 52 R CB 0.429 30.596 30.300 -0.222 0.000 0.923 52 R HN 0.186 nan 8.270 nan 0.000 0.469 53 V N -0.555 119.269 119.914 -0.149 0.000 2.635 53 V HA -0.005 4.114 4.120 -0.002 0.000 0.233 53 V C 1.711 177.653 176.094 -0.253 0.000 1.097 53 V CA 0.918 63.071 62.300 -0.245 0.000 1.134 53 V CB -0.475 31.083 31.823 -0.442 0.000 0.841 53 V HN -0.005 nan 8.190 nan 0.000 0.496 54 F N 1.791 121.704 119.950 -0.062 0.000 2.325 54 F HA 0.095 4.621 4.527 -0.002 0.000 0.299 54 F C 2.343 178.192 175.800 0.082 0.000 1.090 54 F CA 1.275 59.247 58.000 -0.047 0.000 1.392 54 F CB -0.923 38.003 39.000 -0.123 0.000 1.053 54 F HN 0.255 nan 8.300 nan 0.000 0.521 55 G N 0.454 109.398 108.800 0.241 0.000 2.598 55 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.215 55 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.215 55 G C 1.257 176.321 174.900 0.273 0.000 1.131 55 G CA 0.421 45.679 45.100 0.264 0.000 0.785 55 G HN 0.484 nan 8.290 nan 0.000 0.539 56 R N -1.001 119.630 120.500 0.219 0.000 2.518 56 R HA 0.339 4.678 4.340 -0.002 0.000 0.419 56 R C -0.306 176.171 176.300 0.295 0.000 0.902 56 R CA -0.303 55.960 56.100 0.271 0.000 1.146 56 R CB 0.087 30.644 30.300 0.427 0.000 1.652 56 R HN 0.064 nan 8.270 nan 0.000 0.555 57 S N 0.545 116.352 115.700 0.179 0.000 2.687 57 S HA 0.369 4.838 4.470 -0.002 0.000 0.283 57 S C -0.995 173.551 174.600 -0.090 0.000 1.170 57 S CA -0.616 57.711 58.200 0.212 0.000 1.008 57 S CB 0.814 64.160 63.200 0.243 0.000 1.026 57 S HN 0.247 nan 8.310 nan 0.000 0.541 58 W N 2.158 123.281 121.300 -0.294 0.000 2.358 58 W HA 0.495 5.153 4.660 -0.002 0.000 0.307 58 W C -0.728 175.840 176.519 0.081 0.000 1.203 58 W CA -0.416 56.756 57.345 -0.288 0.000 1.279 58 W CB 0.126 29.138 29.460 -0.747 0.000 1.264 58 W HN 0.283 nan 8.180 nan 0.000 0.474 59 L N 4.918 126.363 121.223 0.371 0.000 2.329 59 L HA 0.456 4.794 4.340 -0.002 0.000 0.279 59 L C -0.185 176.809 176.870 0.207 0.000 1.014 59 L CA -1.431 53.583 54.840 0.290 0.000 0.814 59 L CB 0.986 43.121 42.059 0.127 0.000 1.257 59 L HN 0.183 nan 8.230 nan 0.000 0.424 60 L N 2.995 124.225 121.223 0.012 0.000 2.410 60 L HA 0.169 4.507 4.340 -0.002 0.000 0.273 60 L C 0.366 177.140 176.870 -0.159 0.000 1.152 60 L CA 0.728 55.341 54.840 -0.378 0.000 0.855 60 L CB 0.549 42.385 42.059 -0.372 0.000 1.129 60 L HN 0.598 nan 8.230 nan 0.000 0.463 61 L N 4.243 125.366 121.223 -0.168 0.000 2.642 61 L HA 0.531 4.870 4.340 -0.002 0.000 0.233 61 L C 0.956 177.802 176.870 -0.039 0.000 1.077 61 L CA 0.383 55.179 54.840 -0.074 0.000 0.879 61 L CB 0.044 42.052 42.059 -0.085 0.000 1.151 61 L HN 0.877 nan 8.230 nan 0.000 0.495 62 G N -1.449 107.330 108.800 -0.035 0.000 2.373 62 G HA2 0.028 3.987 3.960 -0.002 0.000 0.250 62 G HA3 0.028 3.987 3.960 -0.002 0.000 0.250 62 G C -1.817 173.133 174.900 0.083 0.000 1.304 62 G CA -0.664 44.442 45.100 0.010 0.000 0.948 62 G HN -0.017 nan 8.290 nan 0.000 0.474 63 H N 0.442 119.507 119.070 -0.009 0.000 2.670 63 H HA 0.484 5.039 4.556 -0.002 0.000 0.361 63 H C 1.018 176.264 175.328 -0.137 0.000 1.169 63 H CA -0.147 55.809 56.048 -0.154 0.000 1.198 63 H CB 2.281 31.834 29.762 -0.348 0.000 1.700 63 H HN 0.627 nan 8.280 nan 0.000 0.542 64 E N 0.904 120.944 120.200 -0.268 0.000 2.160 64 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 64 E C 1.668 178.287 176.600 0.033 0.000 0.991 64 E CA 1.533 57.875 56.400 -0.096 0.000 0.810 64 E CB 0.216 29.821 29.700 -0.158 0.000 0.742 64 E HN 0.585 nan 8.360 nan 0.000 0.466 65 S N -0.446 115.358 115.700 0.174 0.000 2.555 65 S HA -0.113 4.356 4.470 -0.002 0.000 0.230 65 S C 1.350 175.912 174.600 -0.064 0.000 0.978 65 S CA 0.664 58.879 58.200 0.025 0.000 0.934 65 S CB -0.422 62.752 63.200 -0.043 0.000 0.766 65 S HN 0.381 nan 8.310 nan 0.000 0.533 66 H N 0.738 119.805 119.070 -0.004 0.000 2.529 66 H HA 0.189 4.744 4.556 -0.002 0.000 0.277 66 H C 0.557 175.848 175.328 -0.063 0.000 0.999 66 H CA 0.912 56.915 56.048 -0.076 0.000 1.256 66 H CB 0.383 30.064 29.762 -0.135 0.000 1.402 66 H HN 0.483 nan 8.280 nan 0.000 0.566 67 V N -1.590 118.369 119.914 0.076 0.000 2.464 67 V HA 0.213 4.332 4.120 -0.002 0.000 0.255 67 V C -2.363 173.750 176.094 0.031 0.000 0.946 67 V CA -1.331 60.995 62.300 0.044 0.000 0.988 67 V CB 1.446 33.305 31.823 0.061 0.000 1.210 67 V HN 0.033 nan 8.190 nan 0.000 0.523 68 P HA 0.096 nan 4.420 nan 0.000 0.220 68 P C 0.302 177.611 177.300 0.015 0.000 1.152 68 P CA 1.210 64.317 63.100 0.012 0.000 0.812 68 P CB 0.700 32.402 31.700 0.002 0.000 0.792 69 E N -0.360 119.850 120.200 0.017 0.000 2.235 69 E HA 0.249 4.598 4.350 -0.002 0.000 0.265 69 E C -0.123 176.500 176.600 0.038 0.000 0.940 69 E CA -0.658 55.755 56.400 0.021 0.000 0.819 69 E CB 0.400 30.108 29.700 0.012 0.000 1.206 69 E HN -0.169 nan 8.360 nan 0.000 0.409 70 T N 0.954 115.531 114.554 0.039 0.000 2.866 70 T HA 0.249 4.598 4.350 -0.002 0.000 0.293 70 T C 1.146 175.885 174.700 0.065 0.000 1.005 70 T CA 1.395 63.527 62.100 0.053 0.000 1.162 70 T CB -0.028 68.864 68.868 0.040 0.000 0.968 70 T HN 0.738 nan 8.240 nan 0.000 0.530 71 G N 3.508 112.369 108.800 0.102 0.000 2.217 71 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.246 71 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.246 71 G C -0.095 174.934 174.900 0.214 0.000 0.990 71 G CA -0.243 44.936 45.100 0.133 0.000 0.627 71 G HN 0.685 nan 8.290 nan 0.000 0.522 72 D N 0.926 121.412 120.400 0.143 0.000 2.424 72 D HA 0.532 5.171 4.640 -0.002 0.000 0.244 72 D C 0.491 176.912 176.300 0.202 0.000 1.134 72 D CA 0.617 54.670 54.000 0.089 0.000 0.881 72 D CB 0.338 41.150 40.800 0.020 0.000 1.191 72 D HN 0.522 nan 8.370 nan 0.000 0.445 73 F N 0.635 120.647 119.950 0.102 0.000 2.603 73 F HA 0.696 5.222 4.527 -0.002 0.000 0.317 73 F C -1.716 174.107 175.800 0.038 0.000 1.066 73 F CA -1.476 56.586 58.000 0.104 0.000 0.941 73 F CB 1.088 40.231 39.000 0.239 0.000 1.291 73 F HN 0.096 nan 8.300 nan 0.000 0.472 74 L N 2.656 124.023 121.223 0.240 0.000 2.438 74 L HA 0.838 5.176 4.340 -0.002 0.000 0.270 74 L C -1.006 175.953 176.870 0.149 0.000 0.972 74 L CA -0.905 54.007 54.840 0.120 0.000 0.831 74 L CB 1.634 43.688 42.059 -0.008 0.000 1.273 74 L HN 1.024 nan 8.230 nan 0.000 0.405 75 A N 3.502 126.433 122.820 0.185 0.000 2.279 75 A HA 0.677 4.996 4.320 -0.002 0.000 0.306 75 A C 0.066 177.725 177.584 0.126 0.000 1.300 75 A CA 0.174 52.249 52.037 0.062 0.000 0.925 75 A CB 0.320 19.369 19.000 0.080 0.000 1.152 75 A HN 0.799 nan 8.150 nan 0.000 0.544 76 T N 1.241 115.780 114.554 -0.026 0.000 2.604 76 T HA 0.714 5.063 4.350 -0.002 0.000 0.267 76 T C -1.360 173.042 174.700 -0.496 0.000 0.923 76 T CA -0.313 61.772 62.100 -0.024 0.000 1.077 76 T CB 0.559 69.467 68.868 0.066 0.000 1.392 76 T HN 0.435 nan 8.240 nan 0.000 0.531 77 Y N 0.117 120.050 120.300 -0.611 0.000 2.536 77 Y HA 0.697 5.246 4.550 -0.002 0.000 0.347 77 Y C -0.041 175.669 175.900 -0.317 0.000 1.000 77 Y CA -0.951 56.800 58.100 -0.581 0.000 1.051 77 Y CB 2.110 39.934 38.460 -1.060 0.000 1.259 77 Y HN 0.406 nan 8.280 nan 0.000 0.468 78 M N 2.482 122.074 119.600 -0.013 0.000 2.018 78 M HA 0.446 4.925 4.480 -0.002 0.000 0.311 78 M C 0.520 176.877 176.300 0.094 0.000 0.928 78 M CA -0.135 55.197 55.300 0.052 0.000 0.911 78 M CB 1.287 33.904 32.600 0.029 0.000 1.447 78 M HN 0.980 nan 8.290 nan 0.000 0.407 79 G N 2.600 111.377 108.800 -0.038 0.000 2.565 79 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.295 79 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.295 79 G C 0.298 175.079 174.900 -0.199 0.000 1.165 79 G CA 0.339 45.251 45.100 -0.313 0.000 0.977 79 G HN 0.734 nan 8.290 nan 0.000 0.546 80 E N 1.415 121.555 120.200 -0.100 0.000 2.501 80 E HA 0.166 4.515 4.350 -0.002 0.000 0.200 80 E C -0.598 176.106 176.600 0.173 0.000 1.016 80 E CA -0.178 56.226 56.400 0.006 0.000 0.921 80 E CB 0.357 30.051 29.700 -0.009 0.000 1.034 80 E HN 0.397 nan 8.360 nan 0.000 0.468 81 D N 3.400 123.897 120.400 0.161 0.000 2.316 81 D HA 0.119 4.758 4.640 -0.002 0.000 0.245 81 D C -2.296 174.004 176.300 -0.001 0.000 1.171 81 D CA -1.639 52.435 54.000 0.125 0.000 0.856 81 D CB 1.322 42.236 40.800 0.190 0.000 1.090 81 D HN 0.009 nan 8.370 nan 0.000 0.476 82 P HA 0.054 nan 4.420 nan 0.000 0.276 82 P C -0.316 176.778 177.300 -0.343 0.000 1.235 82 P CA -0.407 62.295 63.100 -0.662 0.000 0.772 82 P CB 1.185 32.593 31.700 -0.488 0.000 0.871 83 V N 1.666 121.342 119.914 -0.396 0.000 3.040 83 V HA 0.670 4.789 4.120 -0.002 0.000 0.312 83 V C -0.608 175.253 176.094 -0.387 0.000 1.115 83 V CA -1.108 61.020 62.300 -0.287 0.000 0.998 83 V CB 2.158 33.853 31.823 -0.213 0.000 1.042 83 V HN 0.214 nan 8.190 nan 0.000 0.433 84 V N 3.801 123.363 119.914 -0.587 0.000 2.435 84 V HA 0.546 4.665 4.120 -0.002 0.000 0.290 84 V C -0.002 175.732 176.094 -0.601 0.000 1.030 84 V CA -0.392 61.508 62.300 -0.667 0.000 0.881 84 V CB 1.477 32.637 31.823 -1.105 0.000 0.983 84 V HN 1.048 nan 8.190 nan 0.000 0.445 85 M N 6.329 125.763 119.600 -0.276 0.000 2.072 85 M HA 0.698 5.177 4.480 -0.002 0.000 0.331 85 M C -1.513 174.783 176.300 -0.007 0.000 1.004 85 M CA -0.429 54.780 55.300 -0.151 0.000 0.952 85 M CB 1.333 33.885 32.600 -0.081 0.000 1.511 85 M HN 0.603 nan 8.290 nan 0.000 0.422 86 V N 5.291 125.227 119.914 0.037 0.000 2.656 86 V HA 0.631 4.750 4.120 -0.002 0.000 0.307 86 V C -0.921 175.276 176.094 0.172 0.000 1.051 86 V CA -0.769 61.648 62.300 0.196 0.000 0.893 86 V CB 2.002 34.054 31.823 0.381 0.000 0.999 86 V HN 0.985 nan 8.190 nan 0.000 0.426 87 R N 5.142 125.736 120.500 0.158 0.000 2.401 87 R HA 0.373 4.711 4.340 -0.002 0.000 0.299 87 R C -0.078 176.297 176.300 0.125 0.000 1.064 87 R CA 0.173 56.342 56.100 0.115 0.000 1.000 87 R CB 0.516 30.866 30.300 0.084 0.000 0.973 87 R HN 0.790 nan 8.270 nan 0.000 0.438 88 Q N 3.167 123.030 119.800 0.105 0.000 2.212 88 Q HA 0.100 4.439 4.340 -0.002 0.000 0.238 88 Q C 0.495 176.535 176.000 0.067 0.000 0.955 88 Q CA -0.379 55.482 55.803 0.097 0.000 0.906 88 Q CB 1.076 29.869 28.738 0.091 0.000 1.215 88 Q HN 0.656 nan 8.270 nan 0.000 0.478 89 K N 1.091 121.525 120.400 0.057 0.000 2.063 89 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 89 K C 0.749 177.368 176.600 0.032 0.000 1.048 89 K CA 2.000 58.310 56.287 0.040 0.000 0.928 89 K CB 0.012 32.531 32.500 0.032 0.000 0.713 89 K HN 0.656 nan 8.250 nan 0.000 0.442 90 D N 0.167 120.587 120.400 0.033 0.000 2.390 90 D HA -0.125 4.514 4.640 -0.002 0.000 0.235 90 D C -0.076 176.238 176.300 0.024 0.000 1.040 90 D CA 0.615 54.630 54.000 0.025 0.000 0.923 90 D CB -0.076 40.739 40.800 0.025 0.000 0.886 90 D HN 0.287 nan 8.370 nan 0.000 0.532 91 K N -1.389 119.028 120.400 0.029 0.000 3.553 91 K HA -0.190 4.129 4.320 -0.002 0.000 0.303 91 K C 0.286 176.902 176.600 0.025 0.000 1.327 91 K CA 0.924 57.225 56.287 0.024 0.000 0.983 91 K CB -2.165 30.342 32.500 0.013 0.000 1.275 91 K HN 0.492 nan 8.250 nan 0.000 0.453 92 S N 0.575 116.295 115.700 0.034 0.000 2.617 92 S HA 0.581 5.050 4.470 -0.002 0.000 0.259 92 S C 0.387 175.018 174.600 0.052 0.000 1.301 92 S CA -0.677 57.546 58.200 0.038 0.000 0.984 92 S CB 1.116 64.342 63.200 0.044 0.000 0.954 92 S HN 0.252 nan 8.310 nan 0.000 0.572 93 I N 0.679 121.281 120.570 0.054 0.000 2.466 93 I HA 0.420 4.589 4.170 -0.002 0.000 0.289 93 I C -0.142 176.021 176.117 0.076 0.000 1.026 93 I CA -0.640 60.697 61.300 0.063 0.000 1.078 93 I CB 1.920 39.942 38.000 0.038 0.000 1.249 93 I HN 0.562 nan 8.210 nan 0.000 0.429 94 K N 4.993 125.458 120.400 0.108 0.000 2.156 94 K HA 0.733 5.052 4.320 -0.002 0.000 0.254 94 K C -1.186 175.456 176.600 0.070 0.000 0.950 94 K CA -0.814 55.557 56.287 0.140 0.000 0.849 94 K CB 3.022 35.672 32.500 0.249 0.000 1.100 94 K HN 0.265 nan 8.250 nan 0.000 0.434 95 V N 4.550 124.483 119.914 0.031 0.000 2.443 95 V HA 0.456 4.574 4.120 -0.002 0.000 0.293 95 V C -0.995 175.082 176.094 -0.030 0.000 1.021 95 V CA -0.838 61.375 62.300 -0.145 0.000 0.848 95 V CB 0.612 32.317 31.823 -0.197 0.000 0.998 95 V HN 0.667 nan 8.190 nan 0.000 0.424 96 F N 3.376 123.306 119.950 -0.033 0.000 2.603 96 F HA 0.824 5.350 4.527 -0.002 0.000 0.317 96 F C -0.767 175.083 175.800 0.084 0.000 1.066 96 F CA -1.768 56.266 58.000 0.056 0.000 0.941 96 F CB 1.206 40.211 39.000 0.008 0.000 1.291 96 F HN 0.332 nan 8.300 nan 0.000 0.472 97 L N 2.727 124.211 121.223 0.435 0.000 2.525 97 L HA 0.142 4.481 4.340 -0.002 0.000 0.278 97 L C 0.422 177.355 176.870 0.104 0.000 1.218 97 L CA 0.455 55.442 54.840 0.245 0.000 0.878 97 L CB -0.139 41.983 42.059 0.105 0.000 1.127 97 L HN 0.783 nan 8.230 nan 0.000 0.492 98 N N 5.028 123.701 118.700 -0.045 0.000 3.303 98 N HA 0.121 4.860 4.740 -0.002 0.000 0.304 98 N C -1.107 174.361 175.510 -0.070 0.000 1.302 98 N CA 0.164 53.145 53.050 -0.115 0.000 1.213 98 N CB -0.270 38.087 38.487 -0.216 0.000 1.481 98 N HN 0.716 nan 8.380 nan 0.000 0.546 99 Q N 1.001 120.781 119.800 -0.033 0.000 2.295 99 Q HA 0.234 4.572 4.340 -0.002 0.000 0.268 99 Q C -1.533 174.469 176.000 0.005 0.000 1.010 99 Q CA -0.684 55.112 55.803 -0.012 0.000 0.856 99 Q CB 1.418 30.154 28.738 -0.003 0.000 1.349 99 Q HN 0.355 nan 8.270 nan 0.000 0.412 100 C N 3.945 123.266 119.300 0.035 0.000 2.452 100 C HA 0.423 4.882 4.460 -0.002 0.000 0.379 100 C C 1.374 176.434 174.990 0.118 0.000 1.275 100 C CA -0.244 58.840 59.018 0.109 0.000 2.056 100 C CB 0.044 27.865 27.740 0.134 0.000 2.506 100 C HN 0.997 nan 8.230 nan 0.000 0.560 101 R N 1.860 122.506 120.500 0.243 0.000 2.299 101 R HA -0.024 4.315 4.340 -0.002 0.000 0.197 101 R C 1.916 178.303 176.300 0.146 0.000 0.971 101 R CA 0.420 56.705 56.100 0.308 0.000 1.030 101 R CB -0.283 30.383 30.300 0.609 0.000 0.932 101 R HN 0.855 nan 8.270 nan 0.000 0.477 102 H N 0.487 119.309 119.070 -0.413 0.000 2.261 102 H HA -0.034 4.521 4.556 -0.002 0.000 0.301 102 H C 1.057 176.178 175.328 -0.344 0.000 1.067 102 H CA 1.383 56.989 56.048 -0.736 0.000 1.297 102 H CB 0.464 29.295 29.762 -1.552 0.000 1.377 102 H HN -0.077 nan 8.280 nan 0.000 0.492 103 R N -1.063 119.188 120.500 -0.415 0.000 2.569 103 R HA 0.172 4.511 4.340 -0.002 0.000 0.422 103 R C 0.194 176.468 176.300 -0.044 0.000 0.980 103 R CA 0.667 56.589 56.100 -0.298 0.000 1.164 103 R CB 0.774 30.795 30.300 -0.464 0.000 1.520 103 R HN 0.619 nan 8.270 nan 0.000 0.567 104 G N 0.645 109.442 108.800 -0.005 0.000 2.144 104 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 104 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 104 G C -0.058 174.874 174.900 0.054 0.000 0.988 104 G CA 0.218 45.337 45.100 0.033 0.000 0.659 104 G HN 0.222 nan 8.290 nan 0.000 0.522 105 M N 1.138 120.791 119.600 0.088 0.000 2.243 105 M HA 0.501 4.980 4.480 -0.002 0.000 0.341 105 M C 0.887 177.214 176.300 0.045 0.000 1.130 105 M CA -1.139 54.213 55.300 0.088 0.000 1.162 105 M CB 0.396 33.089 32.600 0.154 0.000 1.497 105 M HN 0.288 nan 8.290 nan 0.000 0.456 106 R N 3.961 124.473 120.500 0.020 0.000 2.421 106 R HA 0.105 4.444 4.340 -0.002 0.000 0.305 106 R C 0.497 176.794 176.300 -0.005 0.000 1.039 106 R CA 0.149 56.243 56.100 -0.010 0.000 1.003 106 R CB -0.028 30.265 30.300 -0.012 0.000 0.959 106 R HN 0.924 nan 8.270 nan 0.000 0.427 107 I N 2.900 123.438 120.570 -0.053 0.000 2.277 107 I HA -0.126 4.043 4.170 -0.002 0.000 0.243 107 I C 0.959 177.047 176.117 -0.048 0.000 1.094 107 I CA 0.545 61.816 61.300 -0.049 0.000 1.393 107 I CB 0.150 38.030 38.000 -0.199 0.000 1.078 107 I HN 0.536 nan 8.210 nan 0.000 0.417 108 C N 2.242 121.434 119.300 -0.180 0.000 2.239 108 C HA 0.348 4.807 4.460 -0.002 0.000 0.325 108 C C 1.531 176.475 174.990 -0.076 0.000 1.231 108 C CA -0.531 58.363 59.018 -0.206 0.000 1.652 108 C CB -0.396 27.016 27.740 -0.547 0.000 2.284 108 C HN 0.366 nan 8.230 nan 0.000 0.499 109 R N 2.795 123.305 120.500 0.018 0.000 2.362 109 R HA 0.143 4.482 4.340 -0.002 0.000 0.227 109 R C 0.823 177.181 176.300 0.098 0.000 0.905 109 R CA 0.096 56.227 56.100 0.052 0.000 1.067 109 R CB 0.375 30.708 30.300 0.056 0.000 1.078 109 R HN 0.796 nan 8.270 nan 0.000 0.516 110 S N -0.892 114.908 115.700 0.168 0.000 2.704 110 S HA 0.245 4.713 4.470 -0.002 0.000 0.305 110 S C 0.254 175.017 174.600 0.271 0.000 1.107 110 S CA -0.903 57.431 58.200 0.223 0.000 0.993 110 S CB 1.957 65.329 63.200 0.287 0.000 1.110 110 S HN -0.162 nan 8.310 nan 0.000 0.534 111 D N 0.986 121.489 120.400 0.172 0.000 2.144 111 D HA 0.336 4.975 4.640 -0.002 0.000 0.200 111 D C 0.763 177.134 176.300 0.118 0.000 0.978 111 D CA 1.775 55.840 54.000 0.108 0.000 0.833 111 D CB -0.101 40.697 40.800 -0.003 0.000 0.961 111 D HN 0.848 nan 8.370 nan 0.000 0.470 112 A N -1.937 120.901 122.820 0.029 0.000 2.544 112 A HA 0.651 4.970 4.320 -0.002 0.000 0.291 112 A C -0.052 177.040 177.584 -0.819 0.000 1.055 112 A CA -0.048 51.752 52.037 -0.395 0.000 0.651 112 A CB 0.973 19.818 19.000 -0.258 0.000 1.296 112 A HN 0.378 nan 8.150 nan 0.000 0.431 113 G N -0.026 108.051 108.800 -1.205 0.000 2.291 113 G HA2 0.348 4.307 3.960 -0.002 0.000 0.249 113 G HA3 0.348 4.307 3.960 -0.002 0.000 0.249 113 G C -1.489 172.966 174.900 -0.741 0.000 1.340 113 G CA -0.009 44.622 45.100 -0.782 0.000 1.017 113 G HN 1.422 nan 8.290 nan 0.000 0.470 114 N N 0.573 119.147 118.700 -0.210 0.000 2.346 114 N HA 0.645 5.384 4.740 -0.002 0.000 0.289 114 N C -0.500 175.163 175.510 0.254 0.000 1.027 114 N CA 0.284 53.367 53.050 0.054 0.000 0.864 114 N CB 1.920 40.412 38.487 0.008 0.000 1.370 114 N HN 1.202 nan 8.380 nan 0.000 0.481 115 A N 2.930 125.912 122.820 0.269 0.000 2.355 115 A HA 0.480 4.798 4.320 -0.002 0.000 0.324 115 A C 0.577 178.082 177.584 -0.131 0.000 1.117 115 A CA -0.530 51.477 52.037 -0.050 0.000 0.785 115 A CB 1.281 19.910 19.000 -0.618 0.000 1.254 115 A HN 0.670 nan 8.150 nan 0.000 0.453 116 K N 0.204 120.519 120.400 -0.141 0.000 2.262 116 K HA 0.394 4.713 4.320 -0.002 0.000 0.200 116 K C 0.601 177.109 176.600 -0.154 0.000 1.049 116 K CA 1.372 57.597 56.287 -0.103 0.000 0.979 116 K CB 0.220 32.688 32.500 -0.053 0.000 0.773 116 K HN 0.936 nan 8.250 nan 0.000 0.474 117 A N 0.017 122.671 122.820 -0.276 0.000 2.564 117 A HA 0.701 5.020 4.320 -0.002 0.000 0.291 117 A C -1.689 175.630 177.584 -0.442 0.000 1.102 117 A CA -0.769 51.126 52.037 -0.236 0.000 0.660 117 A CB 0.609 19.575 19.000 -0.056 0.000 1.283 117 A HN 0.016 nan 8.150 nan 0.000 0.430 118 F N 0.524 120.549 119.950 0.124 0.000 2.518 118 F HA 0.623 5.149 4.527 -0.002 0.000 0.323 118 F C 0.294 176.241 175.800 0.245 0.000 1.129 118 F CA -0.246 57.829 58.000 0.126 0.000 0.920 118 F CB 2.966 42.021 39.000 0.093 0.000 1.160 118 F HN 0.430 nan 8.300 nan 0.000 0.440 119 T N 1.728 116.500 114.554 0.364 0.000 2.841 119 T HA 0.241 4.590 4.350 -0.002 0.000 0.283 119 T C -0.901 173.989 174.700 0.317 0.000 1.000 119 T CA -0.582 61.718 62.100 0.334 0.000 0.977 119 T CB 1.547 70.536 68.868 0.201 0.000 0.979 119 T HN 0.760 nan 8.240 nan 0.000 0.446 120 C N 3.413 122.940 119.300 0.379 0.000 2.585 120 C HA 0.380 4.839 4.460 -0.002 0.000 0.406 120 C C 2.164 177.285 174.990 0.219 0.000 1.312 120 C CA 0.112 59.308 59.018 0.297 0.000 1.924 120 C CB -0.594 27.360 27.740 0.357 0.000 2.578 120 C HN 1.074 nan 8.230 nan 0.000 0.580 121 S N 4.114 119.909 115.700 0.157 0.000 2.489 121 S HA -0.104 4.365 4.470 -0.002 0.000 0.228 121 S C 1.504 176.170 174.600 0.109 0.000 0.995 121 S CA 0.741 59.007 58.200 0.110 0.000 0.934 121 S CB -0.518 62.717 63.200 0.058 0.000 0.771 121 S HN 0.947 nan 8.310 nan 0.000 0.522 122 Y N 1.525 121.787 120.300 -0.062 0.000 2.109 122 Y HA -0.120 4.428 4.550 -0.002 0.000 0.281 122 Y C 2.228 177.893 175.900 -0.392 0.000 1.113 122 Y CA 1.751 59.685 58.100 -0.276 0.000 1.098 122 Y CB 0.081 38.337 38.460 -0.339 0.000 0.996 122 Y HN 0.423 nan 8.280 nan 0.000 0.485 123 H N -2.092 117.112 119.070 0.224 0.000 2.986 123 H HA 0.288 4.843 4.556 -0.002 0.000 0.267 123 H C 1.099 176.556 175.328 0.215 0.000 1.072 123 H CA 0.510 56.646 56.048 0.147 0.000 1.202 123 H CB 1.342 31.117 29.762 0.021 0.000 1.535 123 H HN 0.503 nan 8.280 nan 0.000 0.522 124 G N -0.081 108.909 108.800 0.316 0.000 2.159 124 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.227 124 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.227 124 G C -0.532 174.574 174.900 0.343 0.000 0.986 124 G CA -0.447 44.825 45.100 0.288 0.000 0.651 124 G HN 0.131 nan 8.290 nan 0.000 0.523 125 W N 1.083 122.436 121.300 0.089 0.000 2.343 125 W HA 0.526 5.185 4.660 -0.002 0.000 0.337 125 W C 0.651 177.082 176.519 -0.147 0.000 1.320 125 W CA 0.134 57.441 57.345 -0.063 0.000 1.290 125 W CB 0.126 29.566 29.460 -0.033 0.000 1.206 125 W HN 0.752 nan 8.180 nan 0.000 0.565 126 A N 4.751 127.482 122.820 -0.148 0.000 2.337 126 A HA 0.849 5.168 4.320 -0.002 0.000 0.329 126 A C -1.806 175.536 177.584 -0.404 0.000 1.146 126 A CA -0.565 51.394 52.037 -0.130 0.000 0.800 126 A CB 0.867 19.845 19.000 -0.037 0.000 1.220 126 A HN 0.483 nan 8.150 nan 0.000 0.472 127 Y N 0.476 120.848 120.300 0.120 0.000 2.545 127 Y HA 0.455 5.004 4.550 -0.002 0.000 0.348 127 Y C 0.091 176.043 175.900 0.087 0.000 1.002 127 Y CA -1.055 57.100 58.100 0.091 0.000 1.039 127 Y CB 1.655 40.181 38.460 0.110 0.000 1.271 127 Y HN 0.848 nan 8.280 nan 0.000 0.467 128 D N 0.638 121.151 120.400 0.188 0.000 2.433 128 D HA 0.113 4.752 4.640 -0.002 0.000 0.255 128 D C 1.048 177.485 176.300 0.229 0.000 1.226 128 D CA -0.546 53.534 54.000 0.133 0.000 1.015 128 D CB 0.578 41.419 40.800 0.068 0.000 1.091 128 D HN 0.635 nan 8.370 nan 0.000 0.527 129 I N -3.993 116.685 120.570 0.180 0.000 3.241 129 I HA 0.094 4.263 4.170 -0.002 0.000 0.280 129 I C 1.357 177.710 176.117 0.394 0.000 1.320 129 I CA 0.772 62.270 61.300 0.329 0.000 1.413 129 I CB -0.337 37.767 38.000 0.174 0.000 1.060 129 I HN 0.316 nan 8.210 nan 0.000 0.500 130 A N 1.067 124.012 122.820 0.208 0.000 2.252 130 A HA 0.528 4.846 4.320 -0.002 0.000 0.213 130 A C 1.924 179.430 177.584 -0.129 0.000 1.188 130 A CA 0.501 52.617 52.037 0.132 0.000 0.863 130 A CB -0.258 18.789 19.000 0.078 0.000 0.893 130 A HN 0.773 nan 8.150 nan 0.000 0.495 131 G N -0.426 108.152 108.800 -0.371 0.000 2.175 131 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.244 131 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.244 131 G C 0.244 174.995 174.900 -0.249 0.000 0.982 131 G CA 0.468 45.017 45.100 -0.919 0.000 0.641 131 G HN 0.684 nan 8.290 nan 0.000 0.527 132 K N 0.450 120.818 120.400 -0.052 0.000 2.322 132 K HA 0.506 4.825 4.320 -0.002 0.000 0.283 132 K C 0.518 177.180 176.600 0.104 0.000 1.042 132 K CA -0.832 55.471 56.287 0.026 0.000 0.958 132 K CB 0.387 32.881 32.500 -0.010 0.000 0.984 132 K HN 0.226 nan 8.250 nan 0.000 0.473 133 L N 6.806 128.073 121.223 0.073 0.000 2.456 133 L HA 0.050 4.389 4.340 -0.002 0.000 0.277 133 L C 0.333 177.076 176.870 -0.213 0.000 1.124 133 L CA 0.413 55.144 54.840 -0.181 0.000 0.880 133 L CB 0.991 42.965 42.059 -0.141 0.000 1.192 133 L HN 0.617 nan 8.230 nan 0.000 0.463 134 V N 1.541 121.314 119.914 -0.235 0.000 3.556 134 V HA 0.437 4.556 4.120 -0.002 0.000 0.287 134 V C 0.417 176.393 176.094 -0.196 0.000 1.422 134 V CA -0.093 62.105 62.300 -0.171 0.000 1.038 134 V CB -0.461 31.304 31.823 -0.096 0.000 0.850 134 V HN 0.856 nan 8.190 nan 0.000 0.437 135 N N -0.165 118.375 118.700 -0.267 0.000 2.371 135 N HA 0.477 5.216 4.740 -0.002 0.000 0.280 135 N C -2.097 173.205 175.510 -0.347 0.000 1.084 135 N CA -0.148 52.752 53.050 -0.250 0.000 0.892 135 N CB 3.059 41.451 38.487 -0.159 0.000 1.653 135 N HN 0.035 nan 8.380 nan 0.000 0.480 136 V N 3.960 123.652 119.914 -0.371 0.000 2.409 136 V HA 0.391 4.510 4.120 -0.002 0.000 0.290 136 V C -2.239 173.737 176.094 -0.198 0.000 1.017 136 V CA -1.569 60.448 62.300 -0.473 0.000 0.841 136 V CB 1.504 32.827 31.823 -0.833 0.000 1.003 136 V HN 0.582 nan 8.190 nan 0.000 0.426 137 P HA 0.188 nan 4.420 nan 0.000 0.262 137 P C 0.004 177.358 177.300 0.089 0.000 1.182 137 P CA 0.308 63.376 63.100 -0.053 0.000 0.761 137 P CB -0.100 31.663 31.700 0.105 0.000 0.795 138 F N 0.039 119.994 119.950 0.008 0.000 3.080 138 F HA -0.235 4.291 4.527 -0.002 0.000 0.292 138 F C 1.609 177.430 175.800 0.035 0.000 0.891 138 F CA 0.818 58.825 58.000 0.012 0.000 1.086 138 F CB -1.998 37.008 39.000 0.010 0.000 1.095 138 F HN 0.411 nan 8.300 nan 0.000 0.633 139 E N 0.964 121.215 120.200 0.085 0.000 2.110 139 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 139 E C 2.384 179.065 176.600 0.135 0.000 0.988 139 E CA 1.790 58.236 56.400 0.077 0.000 0.804 139 E CB 0.077 29.714 29.700 -0.104 0.000 0.745 139 E HN 0.648 nan 8.360 nan 0.000 0.458 140 K N 0.783 121.233 120.400 0.083 0.000 2.062 140 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 140 K C 1.790 178.437 176.600 0.079 0.000 1.051 140 K CA 1.609 57.939 56.287 0.072 0.000 0.941 140 K CB -0.657 31.867 32.500 0.041 0.000 0.719 140 K HN 0.114 nan 8.250 nan 0.000 0.440 141 E N -0.368 119.896 120.200 0.106 0.000 2.358 141 E HA 0.179 4.528 4.350 -0.002 0.000 0.195 141 E C 1.786 178.384 176.600 -0.005 0.000 1.010 141 E CA 1.044 57.485 56.400 0.069 0.000 0.856 141 E CB 0.347 30.120 29.700 0.122 0.000 0.795 141 E HN 0.582 nan 8.360 nan 0.000 0.504 142 A N -0.927 121.886 122.820 -0.011 0.000 2.211 142 A HA 0.332 4.651 4.320 -0.002 0.000 0.208 142 A C 0.271 177.577 177.584 -0.464 0.000 1.250 142 A CA -0.074 51.827 52.037 -0.227 0.000 0.935 142 A CB 0.399 19.247 19.000 -0.255 0.000 0.982 142 A HN 0.092 nan 8.150 nan 0.000 0.490 154 D N 5.808 125.993 120.400 -0.358 0.000 2.414 154 D HA 0.319 4.957 4.640 -0.002 0.000 0.232 154 D C 0.765 176.708 176.300 -0.594 0.000 1.070 154 D CA -0.268 53.504 54.000 -0.380 0.000 0.839 154 D CB 1.712 42.406 40.800 -0.177 0.000 1.079 154 D HN 0.664 nan 8.370 nan 0.000 0.521 155 K N 2.111 122.107 120.400 -0.672 0.000 2.113 155 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 155 K C 1.596 178.035 176.600 -0.269 0.000 1.047 155 K CA 1.327 57.287 56.287 -0.545 0.000 0.928 155 K CB 0.030 32.293 32.500 -0.395 0.000 0.716 155 K HN 0.463 nan 8.250 nan 0.000 0.446 156 A N 1.232 123.922 122.820 -0.218 0.000 2.225 156 A HA -0.158 4.161 4.320 -0.002 0.000 0.215 156 A C 1.193 178.683 177.584 -0.157 0.000 1.164 156 A CA 1.264 53.214 52.037 -0.146 0.000 0.710 156 A CB -0.209 18.718 19.000 -0.121 0.000 0.780 156 A HN 0.347 nan 8.150 nan 0.000 0.473 157 E N -2.990 117.076 120.200 -0.223 0.000 2.538 157 E HA 0.075 4.424 4.350 -0.002 0.000 0.207 157 E C -0.327 175.944 176.600 -0.548 0.000 1.002 157 E CA -0.226 55.959 56.400 -0.358 0.000 0.952 157 E CB 0.213 29.663 29.700 -0.416 0.000 1.031 157 E HN 0.834 nan 8.360 nan 0.000 0.476 158 W N 0.874 122.108 121.300 -0.110 0.000 2.300 158 W HA 0.327 4.986 4.660 -0.002 0.000 0.366 158 W C 0.656 177.295 176.519 0.200 0.000 0.913 158 W CA -0.660 56.719 57.345 0.056 0.000 2.200 158 W CB 1.162 30.642 29.460 0.033 0.000 1.182 158 W HN -0.063 nan 8.180 nan 0.000 0.586 159 G N 1.756 110.703 108.800 0.245 0.000 2.451 159 G HA2 0.498 4.457 3.960 -0.002 0.000 0.303 159 G HA3 0.498 4.457 3.960 -0.002 0.000 0.303 159 G C -2.217 172.781 174.900 0.165 0.000 1.166 159 G CA -1.144 44.121 45.100 0.276 0.000 0.884 159 G HN -0.287 nan 8.290 nan 0.000 0.514 160 P HA 0.067 nan 4.420 nan 0.000 0.269 160 P C -0.138 177.206 177.300 0.075 0.000 1.215 160 P CA -0.545 62.587 63.100 0.053 0.000 0.780 160 P CB 0.996 32.692 31.700 -0.005 0.000 0.898 161 L N 2.528 123.800 121.223 0.083 0.000 2.455 161 L HA 0.035 4.374 4.340 -0.002 0.000 0.272 161 L C 0.444 177.513 176.870 0.332 0.000 1.174 161 L CA 0.767 55.669 54.840 0.103 0.000 0.869 161 L CB -0.242 41.766 42.059 -0.086 0.000 1.130 161 L HN 0.268 nan 8.230 nan 0.000 0.474 162 Q N 3.838 123.821 119.800 0.304 0.000 2.222 162 Q HA 0.664 5.003 4.340 -0.002 0.000 0.252 162 Q C -0.662 175.553 176.000 0.358 0.000 0.926 162 Q CA -0.422 55.575 55.803 0.324 0.000 0.899 162 Q CB 1.782 30.629 28.738 0.182 0.000 1.250 162 Q HN 0.828 nan 8.270 nan 0.000 0.441 163 A N 2.207 125.103 122.820 0.126 0.000 2.337 163 A HA 0.612 4.931 4.320 -0.002 0.000 0.331 163 A C -0.384 177.142 177.584 -0.097 0.000 1.137 163 A CA -0.730 51.219 52.037 -0.147 0.000 0.807 163 A CB 0.937 19.471 19.000 -0.777 0.000 1.250 163 A HN 0.683 nan 8.150 nan 0.000 0.468 164 R N -0.035 120.379 120.500 -0.144 0.000 2.590 164 R HA 0.400 4.739 4.340 -0.002 0.000 0.274 164 R C -1.001 175.334 176.300 0.059 0.000 1.061 164 R CA 0.082 56.152 56.100 -0.051 0.000 1.081 164 R CB 0.529 30.747 30.300 -0.137 0.000 0.984 164 R HN 0.389 nan 8.270 nan 0.000 0.448 165 V N 1.954 121.981 119.914 0.188 0.000 2.531 165 V HA 0.691 4.809 4.120 -0.002 0.000 0.301 165 V C -0.393 175.846 176.094 0.241 0.000 1.034 165 V CA -0.713 61.722 62.300 0.225 0.000 0.865 165 V CB 1.616 33.499 31.823 0.099 0.000 0.995 165 V HN 0.947 nan 8.190 nan 0.000 0.424 166 A N 3.096 126.042 122.820 0.210 0.000 2.498 166 A HA 0.903 5.222 4.320 -0.002 0.000 0.298 166 A C -0.492 177.085 177.584 -0.012 0.000 1.075 166 A CA -0.595 51.418 52.037 -0.040 0.000 0.714 166 A CB 2.232 20.980 19.000 -0.420 0.000 1.299 166 A HN 0.602 nan 8.150 nan 0.000 0.407 167 T N 0.938 115.478 114.554 -0.023 0.000 2.829 167 T HA 0.548 4.897 4.350 -0.002 0.000 0.280 167 T C -1.733 173.002 174.700 0.058 0.000 0.999 167 T CA 0.101 62.216 62.100 0.025 0.000 0.983 167 T CB 0.589 69.434 68.868 -0.038 0.000 0.968 167 T HN 0.471 nan 8.240 nan 0.000 0.446 168 Y N 3.213 123.525 120.300 0.020 0.000 2.376 168 Y HA 0.333 4.882 4.550 -0.002 0.000 0.326 168 Y C 0.454 176.342 175.900 -0.020 0.000 0.970 168 Y CA -0.846 57.246 58.100 -0.013 0.000 1.248 168 Y CB 0.573 39.026 38.460 -0.011 0.000 1.117 168 Y HN 0.726 nan 8.280 nan 0.000 0.476 169 K N 4.719 124.835 120.400 -0.474 0.000 3.356 169 K HA -0.289 4.030 4.320 -0.002 0.000 0.270 169 K C 0.944 177.437 176.600 -0.178 0.000 0.901 169 K CA 1.140 57.218 56.287 -0.348 0.000 0.688 169 K CB -1.463 30.770 32.500 -0.445 0.000 1.460 169 K HN 1.197 nan 8.250 nan 0.000 0.458 170 G N -0.886 107.766 108.800 -0.247 0.000 2.436 170 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.204 170 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.204 170 G C 0.084 174.559 174.900 -0.708 0.000 1.026 170 G CA -0.153 44.604 45.100 -0.571 0.000 0.658 170 G HN 0.180 nan 8.290 nan 0.000 0.499 171 L N 1.820 122.882 121.223 -0.269 0.000 2.350 171 L HA 0.632 4.971 4.340 -0.002 0.000 0.275 171 L C 0.231 177.035 176.870 -0.111 0.000 1.099 171 L CA -0.935 53.810 54.840 -0.157 0.000 0.808 171 L CB 1.734 43.789 42.059 -0.006 0.000 1.149 171 L HN 0.015 nan 8.230 nan 0.000 0.442 172 V N 3.265 123.061 119.914 -0.197 0.000 2.357 172 V HA 0.399 4.518 4.120 -0.002 0.000 0.284 172 V C -0.331 175.635 176.094 -0.214 0.000 1.018 172 V CA -0.373 61.862 62.300 -0.107 0.000 0.841 172 V CB 1.072 32.856 31.823 -0.066 0.000 0.991 172 V HN 0.376 nan 8.190 nan 0.000 0.437 173 F N 2.495 122.469 119.950 0.039 0.000 2.523 173 F HA 0.885 5.411 4.527 -0.002 0.000 0.329 173 F C 0.449 176.408 175.800 0.265 0.000 1.061 173 F CA -0.468 57.611 58.000 0.132 0.000 0.967 173 F CB 2.082 41.132 39.000 0.083 0.000 1.218 173 F HN 0.582 nan 8.300 nan 0.000 0.480 174 A N 2.018 125.093 122.820 0.425 0.000 2.539 174 A HA 0.711 5.029 4.320 -0.002 0.000 0.296 174 A C -1.709 175.713 177.584 -0.271 0.000 1.073 174 A CA -0.642 51.459 52.037 0.108 0.000 0.700 174 A CB 1.939 20.837 19.000 -0.170 0.000 1.296 174 A HN 0.639 nan 8.150 nan 0.000 0.405 175 N N 0.320 118.608 118.700 -0.688 0.000 2.425 175 N HA 0.247 4.986 4.740 -0.002 0.000 0.289 175 N C -0.362 174.806 175.510 -0.570 0.000 1.074 175 N CA -0.544 52.006 53.050 -0.833 0.000 0.905 175 N CB 1.165 38.707 38.487 -1.575 0.000 1.586 175 N HN 0.712 nan 8.380 nan 0.000 0.490 176 W N 0.420 121.591 121.300 -0.215 0.000 2.467 176 W HA 0.065 4.724 4.660 -0.002 0.000 0.275 176 W C 0.642 177.086 176.519 -0.126 0.000 1.239 176 W CA -0.185 57.083 57.345 -0.128 0.000 1.266 176 W CB 0.305 29.727 29.460 -0.063 0.000 1.112 176 W HN 0.427 nan 8.180 nan 0.000 0.576 177 D N 0.646 121.075 120.400 0.048 0.000 2.365 177 D HA 0.028 4.666 4.640 -0.002 0.000 0.237 177 D C 1.367 177.619 176.300 -0.079 0.000 1.190 177 D CA -0.010 54.018 54.000 0.047 0.000 0.867 177 D CB 1.443 42.346 40.800 0.172 0.000 1.050 177 D HN 0.022 nan 8.370 nan 0.000 0.491 178 V N 2.065 121.965 119.914 -0.024 0.000 3.026 178 V HA -0.100 4.018 4.120 -0.002 0.000 0.265 178 V C 1.129 177.179 176.094 -0.072 0.000 1.121 178 V CA 1.144 63.416 62.300 -0.047 0.000 1.142 178 V CB -0.286 31.534 31.823 -0.004 0.000 0.730 178 V HN 0.398 nan 8.190 nan 0.000 0.503 179 Q N 0.534 120.289 119.800 -0.075 0.000 2.188 179 Q HA 0.535 4.873 4.340 -0.002 0.000 0.212 179 Q C 0.737 176.476 176.000 -0.435 0.000 0.846 179 Q CA 0.578 56.320 55.803 -0.101 0.000 0.989 179 Q CB 0.917 29.701 28.738 0.076 0.000 1.114 179 Q HN 0.792 nan 8.270 nan 0.000 0.488 180 A N 2.127 124.561 122.820 -0.642 0.000 2.286 180 A HA 0.600 4.918 4.320 -0.002 0.000 0.286 180 A C -2.248 174.958 177.584 -0.630 0.000 1.097 180 A CA -1.257 50.049 52.037 -1.217 0.000 0.821 180 A CB -0.006 18.454 19.000 -0.899 0.000 1.076 180 A HN -0.049 nan 8.150 nan 0.000 0.490 181 P HA 0.122 nan 4.420 nan 0.000 0.271 181 P C -0.366 177.025 177.300 0.152 0.000 1.216 181 P CA -0.297 62.705 63.100 -0.164 0.000 0.776 181 P CB 0.408 32.013 31.700 -0.158 0.000 0.881 182 D N 2.528 122.996 120.400 0.113 0.000 2.341 182 D HA -0.104 4.535 4.640 -0.002 0.000 0.235 182 D C 1.051 177.353 176.300 0.004 0.000 1.265 182 D CA -0.403 53.695 54.000 0.162 0.000 0.888 182 D CB 0.699 41.518 40.800 0.032 0.000 1.192 182 D HN 0.093 nan 8.370 nan 0.000 0.462 183 L N 0.619 121.563 121.223 -0.466 0.000 2.012 183 L HA -0.217 4.121 4.340 -0.002 0.000 0.210 183 L C 2.351 178.982 176.870 -0.398 0.000 1.073 183 L CA 1.763 56.018 54.840 -0.975 0.000 0.748 183 L CB -0.925 40.373 42.059 -1.268 0.000 0.891 183 L HN 0.407 nan 8.230 nan 0.000 0.431 184 E N -0.782 119.283 120.200 -0.225 0.000 2.085 184 E HA -0.211 4.137 4.350 -0.002 0.000 0.194 184 E C 2.031 178.608 176.600 -0.039 0.000 0.994 184 E CA 1.989 58.328 56.400 -0.100 0.000 0.801 184 E CB -0.635 29.044 29.700 -0.036 0.000 0.743 184 E HN 0.563 nan 8.360 nan 0.000 0.453 185 T N 0.835 115.377 114.554 -0.020 0.000 2.708 185 T HA -0.191 4.157 4.350 -0.002 0.000 0.266 185 T C 1.753 176.492 174.700 0.066 0.000 1.037 185 T CA 1.407 63.502 62.100 -0.008 0.000 1.146 185 T CB -0.595 68.242 68.868 -0.051 0.000 0.865 185 T HN 0.256 nan 8.240 nan 0.000 0.435 186 Y N 1.700 122.012 120.300 0.020 0.000 2.165 186 Y HA -0.155 4.394 4.550 -0.002 0.000 0.286 186 Y C 2.012 178.148 175.900 0.393 0.000 1.155 186 Y CA 1.301 59.574 58.100 0.288 0.000 1.164 186 Y CB -0.387 38.265 38.460 0.321 0.000 0.978 186 Y HN 0.131 nan 8.280 nan 0.000 0.513 187 L N -0.836 120.544 121.223 0.261 0.000 2.023 187 L HA 0.022 4.361 4.340 -0.002 0.000 0.205 187 L C 2.132 179.112 176.870 0.183 0.000 1.073 187 L CA 0.803 55.681 54.840 0.065 0.000 0.745 187 L CB -1.379 40.529 42.059 -0.252 0.000 0.900 187 L HN 0.530 nan 8.230 nan 0.000 0.435 188 G N 1.402 110.278 108.800 0.126 0.000 2.583 188 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.292 188 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.292 188 G C 0.383 175.387 174.900 0.173 0.000 1.203 188 G CA 0.489 45.681 45.100 0.153 0.000 0.987 188 G HN 0.545 nan 8.290 nan 0.000 0.554 189 D N 1.477 122.032 120.400 0.259 0.000 2.352 189 D HA 0.429 5.068 4.640 -0.002 0.000 0.232 189 D C 1.956 178.488 176.300 0.386 0.000 1.055 189 D CA 1.486 55.666 54.000 0.300 0.000 0.891 189 D CB -0.433 40.578 40.800 0.352 0.000 0.897 189 D HN 0.971 nan 8.370 nan 0.000 0.529 190 A N 0.640 123.702 122.820 0.403 0.000 2.123 190 A HA -0.004 4.314 4.320 -0.002 0.000 0.214 190 A C 2.221 179.872 177.584 0.111 0.000 1.152 190 A CA 0.165 52.414 52.037 0.354 0.000 0.728 190 A CB -0.337 18.905 19.000 0.402 0.000 0.814 190 A HN 0.106 nan 8.150 nan 0.000 0.464 191 R N -0.027 120.489 120.500 0.026 0.000 2.091 191 R HA -0.122 4.217 4.340 -0.002 0.000 0.238 191 R C -0.762 175.547 176.300 0.016 0.000 1.136 191 R CA 1.781 57.856 56.100 -0.041 0.000 0.959 191 R CB -1.502 28.785 30.300 -0.022 0.000 0.856 191 R HN 0.371 nan 8.270 nan 0.000 0.437 192 P HA -0.190 nan 4.420 nan 0.000 0.215 192 P C 0.695 177.751 177.300 -0.407 0.000 1.157 192 P CA 1.502 64.429 63.100 -0.289 0.000 0.874 192 P CB -0.103 31.291 31.700 -0.511 0.000 0.790 193 Y N -1.591 118.576 120.300 -0.223 0.000 2.293 193 Y HA -0.081 4.468 4.550 -0.002 0.000 0.291 193 Y C 2.487 178.417 175.900 0.049 0.000 1.137 193 Y CA 0.951 58.931 58.100 -0.199 0.000 1.202 193 Y CB -1.104 37.151 38.460 -0.341 0.000 0.990 193 Y HN -0.104 nan 8.280 nan 0.000 0.537 194 M N -0.475 119.271 119.600 0.244 0.000 2.175 194 M HA -0.179 4.300 4.480 -0.002 0.000 0.264 194 M C 1.236 177.663 176.300 0.210 0.000 1.063 194 M CA 1.462 56.951 55.300 0.316 0.000 1.119 194 M CB -0.266 32.473 32.600 0.232 0.000 1.377 194 M HN 0.092 nan 8.290 nan 0.000 0.415 195 D N 0.423 120.915 120.400 0.153 0.000 2.178 195 D HA -0.099 4.540 4.640 -0.002 0.000 0.201 195 D C 2.134 178.454 176.300 0.033 0.000 0.980 195 D CA 1.012 55.071 54.000 0.099 0.000 0.842 195 D CB -0.371 40.470 40.800 0.068 0.000 0.948 195 D HN 0.129 nan 8.370 nan 0.000 0.472 196 V N 0.930 120.850 119.914 0.009 0.000 2.317 196 V HA -0.297 3.822 4.120 -0.002 0.000 0.251 196 V C 2.332 178.516 176.094 0.150 0.000 1.065 196 V CA 1.883 64.191 62.300 0.012 0.000 1.049 196 V CB -0.411 31.446 31.823 0.058 0.000 0.651 196 V HN 0.280 nan 8.190 nan 0.000 0.450 197 M N -1.350 118.385 119.600 0.224 0.000 2.429 197 M HA 0.094 4.573 4.480 -0.002 0.000 0.265 197 M C 1.840 178.214 176.300 0.123 0.000 1.120 197 M CA 1.506 56.957 55.300 0.252 0.000 1.173 197 M CB 0.201 32.924 32.600 0.204 0.000 1.343 197 M HN 0.218 nan 8.290 nan 0.000 0.464 198 L N -0.599 120.670 121.223 0.077 0.000 2.477 198 L HA 0.074 4.413 4.340 -0.002 0.000 0.220 198 L C 0.358 177.237 176.870 0.015 0.000 1.106 198 L CA 0.383 55.250 54.840 0.045 0.000 0.851 198 L CB -0.002 42.095 42.059 0.063 0.000 0.994 198 L HN 0.247 nan 8.230 nan 0.000 0.462 199 D N -0.517 119.891 120.400 0.013 0.000 2.891 199 D HA 0.118 4.756 4.640 -0.002 0.000 0.332 199 D C 1.301 177.585 176.300 -0.028 0.000 1.369 199 D CA -0.032 53.958 54.000 -0.017 0.000 0.827 199 D CB 0.381 41.174 40.800 -0.011 0.000 1.141 199 D HN -0.065 nan 8.370 nan 0.000 0.464 200 R N -0.695 119.790 120.500 -0.026 0.000 2.254 200 R HA 0.182 4.521 4.340 -0.002 0.000 0.195 200 R C 0.320 176.591 176.300 -0.047 0.000 0.957 200 R CA 0.705 56.769 56.100 -0.060 0.000 1.024 200 R CB 0.492 30.753 30.300 -0.064 0.000 0.952 200 R HN 0.245 nan 8.270 nan 0.000 0.484 201 T N -3.219 111.322 114.554 -0.021 0.000 2.868 201 T HA 0.250 4.598 4.350 -0.002 0.000 0.306 201 T C -2.433 172.256 174.700 -0.017 0.000 1.224 201 T CA -1.715 60.376 62.100 -0.015 0.000 1.012 201 T CB 2.330 71.204 68.868 0.010 0.000 1.221 201 T HN -0.289 nan 8.240 nan 0.000 0.499 202 P HA -0.051 nan 4.420 nan 0.000 0.218 202 P C 1.571 178.860 177.300 -0.019 0.000 1.148 202 P CA 1.302 64.388 63.100 -0.023 0.000 0.822 202 P CB -0.386 31.302 31.700 -0.021 0.000 0.784 203 A N -0.435 122.380 122.820 -0.008 0.000 2.070 203 A HA 0.278 4.597 4.320 -0.002 0.000 0.220 203 A C 1.340 178.924 177.584 -0.001 0.000 1.159 203 A CA 1.272 53.308 52.037 -0.003 0.000 0.656 203 A CB -1.419 17.585 19.000 0.006 0.000 0.800 203 A HN 0.427 nan 8.150 nan 0.000 0.453 204 G N -1.595 107.205 108.800 -0.001 0.000 0.000 204 G HA2 0.011 3.970 3.960 -0.002 0.000 0.000 204 G HA3 0.011 3.970 3.960 -0.002 0.000 0.000 204 G C 0.143 175.059 174.900 0.026 0.000 0.000 204 G CA 0.105 45.209 45.100 0.008 0.000 0.000 204 G HN 1.492 nan 8.290 nan 0.000 0.000 205 T N -2.910 111.681 114.554 0.061 0.000 2.847 205 T HA 0.729 5.078 4.350 -0.002 0.000 0.279 205 T C 0.128 174.801 174.700 -0.045 0.000 0.984 205 T CA -0.007 62.105 62.100 0.021 0.000 0.988 205 T CB 2.025 70.915 68.868 0.038 0.000 1.040 205 T HN 2.043 nan 8.240 nan 0.000 0.528 206 V N -0.248 119.528 119.914 -0.230 0.000 2.971 206 V HA 0.703 4.822 4.120 -0.002 0.000 0.309 206 V C -0.635 175.172 176.094 -0.479 0.000 1.130 206 V CA -0.975 61.097 62.300 -0.380 0.000 0.964 206 V CB 1.869 33.592 31.823 -0.167 0.000 1.029 206 V HN 1.423 nan 8.190 nan 0.000 0.427 207 A N 6.236 128.695 122.820 -0.601 0.000 2.362 207 A HA 0.623 4.942 4.320 -0.002 0.000 0.276 207 A C 0.027 177.521 177.584 -0.150 0.000 1.153 207 A CA -0.265 51.567 52.037 -0.342 0.000 0.813 207 A CB -0.149 18.520 19.000 -0.553 0.000 1.081 207 A HN 0.808 nan 8.150 nan 0.000 0.507 208 I N 2.283 122.830 120.570 -0.037 0.000 2.815 208 I HA 0.026 4.195 4.170 -0.002 0.000 0.291 208 I C 1.546 177.693 176.117 0.051 0.000 1.209 208 I CA 0.414 61.721 61.300 0.013 0.000 1.431 208 I CB 0.395 38.429 38.000 0.055 0.000 1.351 208 I HN 0.768 nan 8.210 nan 0.000 0.585 209 G N 4.047 112.868 108.800 0.035 0.000 2.414 209 G HA2 0.423 4.382 3.960 -0.002 0.000 0.236 209 G HA3 0.423 4.382 3.960 -0.002 0.000 0.236 209 G C 0.245 175.188 174.900 0.071 0.000 1.293 209 G CA 0.392 45.521 45.100 0.049 0.000 0.869 209 G HN 1.207 nan 8.290 nan 0.000 0.556 210 G N 0.546 109.386 108.800 0.066 0.000 3.069 210 G HA2 0.238 4.197 3.960 -0.002 0.000 0.686 210 G HA3 0.238 4.197 3.960 -0.002 0.000 0.686 210 G C -0.599 174.350 174.900 0.083 0.000 1.161 210 G CA -0.107 45.024 45.100 0.052 0.000 0.804 210 G HN 1.226 nan 8.290 nan 0.000 0.608 211 M N 2.536 122.143 119.600 0.011 0.000 2.035 211 M HA 0.451 4.930 4.480 -0.002 0.000 0.286 211 M C 0.128 176.428 176.300 -0.000 0.000 0.907 211 M CA -0.699 54.617 55.300 0.027 0.000 0.935 211 M CB 0.941 33.472 32.600 -0.115 0.000 1.557 211 M HN 0.644 nan 8.290 nan 0.000 0.426 212 Q N 3.689 123.571 119.800 0.137 0.000 2.352 212 Q HA 0.333 4.672 4.340 -0.002 0.000 0.260 212 Q C -1.044 175.060 176.000 0.174 0.000 0.976 212 Q CA 0.331 56.256 55.803 0.203 0.000 0.881 212 Q CB 1.033 30.003 28.738 0.386 0.000 1.235 212 Q HN 0.498 nan 8.270 nan 0.000 0.419 213 K N 2.312 122.800 120.400 0.147 0.000 2.507 213 K HA 0.518 4.837 4.320 -0.002 0.000 0.251 213 K C -1.451 175.356 176.600 0.345 0.000 0.943 213 K CA -0.598 55.694 56.287 0.009 0.000 0.794 213 K CB 1.448 33.689 32.500 -0.431 0.000 1.188 213 K HN 0.656 nan 8.250 nan 0.000 0.428 214 W N -0.034 121.349 121.300 0.138 0.000 3.047 214 W HA 0.689 5.348 4.660 -0.002 0.000 0.341 214 W C -1.691 174.955 176.519 0.211 0.000 1.225 214 W CA -1.129 56.308 57.345 0.153 0.000 1.150 214 W CB 0.539 30.083 29.460 0.139 0.000 1.470 214 W HN 0.079 nan 8.180 nan 0.000 0.578 215 V N 2.796 122.934 119.914 0.374 0.000 2.448 215 V HA 0.484 4.603 4.120 -0.002 0.000 0.295 215 V C -0.296 175.968 176.094 0.284 0.000 1.025 215 V CA -0.915 61.532 62.300 0.244 0.000 0.859 215 V CB 1.199 33.139 31.823 0.196 0.000 0.988 215 V HN 0.508 nan 8.190 nan 0.000 0.431 216 I N 6.623 127.337 120.570 0.239 0.000 2.436 216 I HA 0.384 4.553 4.170 -0.002 0.000 0.289 216 I C -2.252 173.977 176.117 0.187 0.000 1.010 216 I CA -2.059 59.401 61.300 0.266 0.000 1.098 216 I CB 2.823 41.046 38.000 0.372 0.000 1.266 216 I HN 0.419 nan 8.210 nan 0.000 0.434 217 P HA 0.055 nan 4.420 nan 0.000 0.235 217 P C -0.543 176.820 177.300 0.105 0.000 1.765 217 P CA 0.014 63.178 63.100 0.107 0.000 1.034 217 P CB -0.440 31.311 31.700 0.085 0.000 1.984 218 C N 0.056 119.426 119.300 0.116 0.000 3.291 218 C HA 0.506 4.965 4.460 -0.002 0.000 0.316 218 C C -0.148 174.903 174.990 0.101 0.000 1.391 218 C CA -1.236 57.847 59.018 0.107 0.000 1.394 218 C CB 1.270 29.072 27.740 0.103 0.000 1.744 218 C HN 0.332 nan 8.230 nan 0.000 0.461 219 N N 1.359 120.151 118.700 0.153 0.000 2.508 219 N HA 0.082 4.821 4.740 -0.002 0.000 0.264 219 N C 1.162 176.606 175.510 -0.109 0.000 1.216 219 N CA 0.192 53.264 53.050 0.038 0.000 0.943 219 N CB 0.718 39.169 38.487 -0.060 0.000 1.113 219 N HN 1.012 nan 8.380 nan 0.000 0.447 220 W N 4.455 125.693 121.300 -0.104 0.000 2.392 220 W HA -0.059 4.599 4.660 -0.002 0.000 0.279 220 W C 0.756 177.041 176.519 -0.389 0.000 1.225 220 W CA 0.273 57.489 57.345 -0.216 0.000 1.233 220 W CB -0.429 29.043 29.460 0.020 0.000 1.122 220 W HN 0.518 nan 8.180 nan 0.000 0.561 221 K N 0.286 120.012 120.400 -1.124 0.000 2.211 221 K HA -0.080 4.239 4.320 -0.002 0.000 0.203 221 K C 1.884 178.030 176.600 -0.756 0.000 1.050 221 K CA 1.478 57.054 56.287 -1.184 0.000 0.945 221 K CB -0.617 31.116 32.500 -1.279 0.000 0.732 221 K HN 0.090 nan 8.250 nan 0.000 0.451 222 F N 1.001 120.568 119.950 -0.638 0.000 2.134 222 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 222 F C 2.547 177.735 175.800 -1.019 0.000 1.097 222 F CA 0.948 58.470 58.000 -0.796 0.000 1.264 222 F CB -0.275 38.065 39.000 -1.100 0.000 1.001 222 F HN 0.045 nan 8.300 nan 0.000 0.479 223 A N 0.169 122.262 122.820 -1.212 0.000 1.854 223 A HA -0.029 4.290 4.320 -0.002 0.000 0.214 223 A C 2.380 179.495 177.584 -0.782 0.000 1.192 223 A CA 1.520 52.670 52.037 -1.477 0.000 0.611 223 A CB -1.320 16.238 19.000 -2.402 0.000 0.832 223 A HN 0.290 nan 8.150 nan 0.000 0.442 224 A N -0.344 122.081 122.820 -0.657 0.000 1.873 224 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 224 A C 2.080 179.665 177.584 0.002 0.000 1.193 224 A CA 1.962 53.941 52.037 -0.096 0.000 0.629 224 A CB -0.741 18.302 19.000 0.071 0.000 0.826 224 A HN 0.621 nan 8.150 nan 0.000 0.447 225 E N -0.691 119.414 120.200 -0.159 0.000 2.070 225 E HA -0.300 4.049 4.350 -0.002 0.000 0.197 225 E C 2.271 178.913 176.600 0.071 0.000 1.004 225 E CA 1.706 58.060 56.400 -0.076 0.000 0.805 225 E CB -0.220 29.427 29.700 -0.087 0.000 0.744 225 E HN 0.757 nan 8.360 nan 0.000 0.451 226 Q N -0.828 119.034 119.800 0.104 0.000 2.096 226 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 226 Q C 1.951 178.038 176.000 0.144 0.000 0.982 226 Q CA 1.533 57.434 55.803 0.163 0.000 0.850 226 Q CB -0.080 28.843 28.738 0.309 0.000 0.901 226 Q HN 0.264 nan 8.270 nan 0.000 0.422 227 F N -0.986 119.052 119.950 0.147 0.000 2.416 227 F HA -0.097 4.429 4.527 -0.002 0.000 0.296 227 F C 2.454 178.456 175.800 0.336 0.000 1.099 227 F CA 0.415 58.558 58.000 0.239 0.000 1.427 227 F CB -0.541 38.662 39.000 0.339 0.000 1.079 227 F HN 0.273 nan 8.300 nan 0.000 0.536 228 C N -1.568 117.963 119.300 0.386 0.000 2.446 228 C HA -0.059 4.400 4.460 -0.002 0.000 0.277 228 C C 2.683 177.866 174.990 0.321 0.000 1.275 228 C CA 1.806 61.001 59.018 0.294 0.000 1.727 228 C CB -0.761 27.081 27.740 0.170 0.000 2.010 228 C HN 0.437 nan 8.230 nan 0.000 0.486 229 S N -2.034 113.803 115.700 0.228 0.000 2.615 229 S HA 0.153 4.621 4.470 -0.002 0.000 0.277 229 S C -0.313 174.318 174.600 0.051 0.000 1.068 229 S CA -0.098 58.210 58.200 0.180 0.000 1.315 229 S CB -0.235 63.022 63.200 0.095 0.000 1.193 229 S HN 0.617 nan 8.310 nan 0.000 0.656 230 D N 1.919 122.247 120.400 -0.121 0.000 2.540 230 D HA 0.280 4.918 4.640 -0.002 0.000 0.251 230 D C 0.593 176.849 176.300 -0.074 0.000 1.159 230 D CA -0.236 53.773 54.000 0.015 0.000 0.974 230 D CB 0.848 41.727 40.800 0.133 0.000 0.996 230 D HN 0.255 nan 8.370 nan 0.000 0.512 231 M N 2.544 122.089 119.600 -0.091 0.000 2.506 231 M HA 0.019 4.498 4.480 -0.002 0.000 0.260 231 M C 1.312 177.767 176.300 0.260 0.000 1.104 231 M CA 0.793 56.096 55.300 0.006 0.000 1.112 231 M CB -0.300 32.284 32.600 -0.027 0.000 1.401 231 M HN 0.433 nan 8.290 nan 0.000 0.473 232 Y N 0.421 120.820 120.300 0.165 0.000 2.081 232 Y HA -0.417 4.132 4.550 -0.002 0.000 0.280 232 Y C 2.673 178.499 175.900 -0.124 0.000 1.163 232 Y CA 2.147 60.208 58.100 -0.064 0.000 1.135 232 Y CB -0.414 38.040 38.460 -0.010 0.000 0.970 232 Y HN 0.556 nan 8.280 nan 0.000 0.498 233 H N -0.775 118.259 119.070 -0.061 0.000 2.426 233 H HA -0.163 4.392 4.556 -0.002 0.000 0.298 233 H C 1.806 177.057 175.328 -0.129 0.000 1.107 233 H CA 1.470 57.410 56.048 -0.179 0.000 1.298 233 H CB -0.535 29.159 29.762 -0.113 0.000 1.377 233 H HN 0.443 nan 8.280 nan 0.000 0.519 234 A N 0.781 123.228 122.820 -0.622 0.000 2.044 234 A HA 0.247 4.566 4.320 -0.002 0.000 0.213 234 A C 2.604 180.187 177.584 -0.002 0.000 1.169 234 A CA 0.524 52.390 52.037 -0.285 0.000 0.724 234 A CB -0.462 18.404 19.000 -0.223 0.000 0.840 234 A HN 0.551 nan 8.150 nan 0.000 0.463 235 G N -0.609 108.201 108.800 0.016 0.000 2.985 235 G HA2 0.240 4.198 3.960 -0.002 0.000 0.209 235 G HA3 0.240 4.198 3.960 -0.002 0.000 0.209 235 G C 1.054 175.867 174.900 -0.145 0.000 1.165 235 G CA 1.489 46.634 45.100 0.074 0.000 0.776 235 G HN 0.608 nan 8.290 nan 0.000 0.541 236 T N -2.850 111.562 114.554 -0.236 0.000 2.638 236 T HA 0.170 4.518 4.350 -0.002 0.000 0.169 236 T C 2.026 176.608 174.700 -0.196 0.000 0.790 236 T CA 1.415 63.353 62.100 -0.270 0.000 1.151 236 T CB 0.212 68.800 68.868 -0.466 0.000 2.581 236 T HN 0.060 nan 8.240 nan 0.000 0.391 237 T N -1.476 112.944 114.554 -0.223 0.000 2.969 237 T HA 0.188 4.537 4.350 -0.002 0.000 0.250 237 T C 1.948 176.529 174.700 -0.198 0.000 1.021 237 T CA 0.738 62.729 62.100 -0.182 0.000 1.003 237 T CB -0.779 67.986 68.868 -0.172 0.000 1.040 237 T HN 0.392 nan 8.240 nan 0.000 0.492 238 T N 1.466 115.870 114.554 -0.250 0.000 2.788 238 T HA -0.065 4.283 4.350 -0.002 0.000 0.268 238 T C 1.034 175.469 174.700 -0.441 0.000 1.044 238 T CA 1.152 63.035 62.100 -0.361 0.000 1.139 238 T CB -0.264 68.368 68.868 -0.394 0.000 0.867 238 T HN 0.490 nan 8.240 nan 0.000 0.454 239 H N -0.134 118.810 119.070 -0.209 0.000 2.581 239 H HA 0.402 4.957 4.556 -0.002 0.000 0.275 239 H C 1.625 176.752 175.328 -0.335 0.000 1.126 239 H CA -0.353 55.458 56.048 -0.394 0.000 1.097 239 H CB -0.102 29.347 29.762 -0.522 0.000 1.626 239 H HN 0.268 nan 8.280 nan 0.000 0.565 240 L N 0.630 121.781 121.223 -0.120 0.000 2.081 240 L HA -0.228 4.110 4.340 -0.002 0.000 0.212 240 L C 2.458 179.264 176.870 -0.107 0.000 1.080 240 L CA 2.011 56.794 54.840 -0.096 0.000 0.754 240 L CB -0.281 41.725 42.059 -0.089 0.000 0.893 240 L HN 0.274 nan 8.230 nan 0.000 0.433 241 S N -0.828 114.792 115.700 -0.132 0.000 2.425 241 S HA -0.017 4.452 4.470 -0.002 0.000 0.225 241 S C 2.072 176.583 174.600 -0.148 0.000 1.024 241 S CA 0.509 58.639 58.200 -0.116 0.000 0.951 241 S CB -0.531 62.607 63.200 -0.103 0.000 0.796 241 S HN 0.382 nan 8.310 nan 0.000 0.498 242 G N 2.196 110.826 108.800 -0.284 0.000 2.440 242 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.218 242 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.218 242 G C 1.358 176.157 174.900 -0.167 0.000 1.154 242 G CA 1.061 45.895 45.100 -0.443 0.000 0.767 242 G HN 0.553 nan 8.290 nan 0.000 0.552 243 I N 0.028 120.512 120.570 -0.143 0.000 2.179 243 I HA -0.116 4.052 4.170 -0.002 0.000 0.242 243 I C 2.554 178.682 176.117 0.019 0.000 1.088 243 I CA 0.582 61.907 61.300 0.042 0.000 1.357 243 I CB -0.281 37.744 38.000 0.042 0.000 1.051 243 I HN 0.152 nan 8.210 nan 0.000 0.409 244 L N 1.149 122.359 121.223 -0.021 0.000 2.043 244 L HA -0.251 4.087 4.340 -0.002 0.000 0.212 244 L C 2.549 179.413 176.870 -0.011 0.000 1.075 244 L CA 2.190 57.019 54.840 -0.019 0.000 0.752 244 L CB -0.729 41.308 42.059 -0.036 0.000 0.891 244 L HN 0.247 nan 8.230 nan 0.000 0.432 245 A N -1.013 121.798 122.820 -0.014 0.000 1.978 245 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 245 A C 2.223 179.818 177.584 0.020 0.000 1.170 245 A CA 1.727 53.763 52.037 -0.002 0.000 0.636 245 A CB -1.264 17.733 19.000 -0.006 0.000 0.810 245 A HN 0.555 nan 8.150 nan 0.000 0.448 246 G N -0.701 108.124 108.800 0.041 0.000 2.833 246 G HA2 0.352 4.310 3.960 -0.002 0.000 0.210 246 G HA3 0.352 4.310 3.960 -0.002 0.000 0.210 246 G C 0.746 175.666 174.900 0.033 0.000 1.139 246 G CA 0.375 45.506 45.100 0.052 0.000 0.771 246 G HN 0.682 nan 8.290 nan 0.000 0.535 247 I N -0.952 119.633 120.570 0.025 0.000 2.945 247 I HA 0.465 4.634 4.170 -0.002 0.000 0.292 247 I C -2.389 173.735 176.117 0.011 0.000 1.093 247 I CA -2.228 59.082 61.300 0.016 0.000 1.336 247 I CB 0.386 38.393 38.000 0.012 0.000 1.435 247 I HN -0.247 nan 8.210 nan 0.000 0.593 248 P HA 0.069 nan 4.420 nan 0.000 0.264 248 P C -2.142 175.160 177.300 0.004 0.000 1.179 248 P CA -0.632 62.472 63.100 0.007 0.000 0.763 248 P CB -0.153 31.551 31.700 0.006 0.000 0.806 249 P HA -0.172 nan 4.420 nan 0.000 0.219 249 P C 0.442 177.741 177.300 -0.002 0.000 1.146 249 P CA 1.432 64.531 63.100 -0.001 0.000 0.808 249 P CB -0.079 31.620 31.700 -0.001 0.000 0.779 250 E N -1.663 118.537 120.200 -0.000 0.000 2.463 250 E HA 0.116 4.465 4.350 -0.002 0.000 0.191 250 E C 0.707 177.306 176.600 -0.001 0.000 1.083 250 E CA 0.196 56.596 56.400 -0.000 0.000 0.872 250 E CB -0.397 29.304 29.700 0.001 0.000 0.966 250 E HN 0.274 nan 8.360 nan 0.000 0.491 251 M N 2.121 121.721 119.600 -0.001 0.000 2.326 251 M HA 0.201 4.680 4.480 -0.002 0.000 0.306 251 M C -1.695 174.603 176.300 -0.003 0.000 1.054 251 M CA -0.923 54.376 55.300 -0.001 0.000 0.922 251 M CB 1.592 34.193 32.600 0.002 0.000 1.632 251 M HN -0.038 nan 8.290 nan 0.000 0.436 252 D N 3.615 124.012 120.400 -0.005 0.000 2.440 252 D HA 0.188 4.827 4.640 -0.002 0.000 0.258 252 D C 0.798 177.093 176.300 -0.008 0.000 1.092 252 D CA -0.648 53.347 54.000 -0.008 0.000 1.016 252 D CB 1.006 41.800 40.800 -0.009 0.000 1.141 252 D HN 0.681 nan 8.370 nan 0.000 0.552 253 L N 0.120 121.335 121.223 -0.012 0.000 2.191 253 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 253 L C 2.344 179.207 176.870 -0.011 0.000 1.103 253 L CA 1.608 56.440 54.840 -0.013 0.000 0.769 253 L CB -0.392 41.654 42.059 -0.022 0.000 0.908 253 L HN 0.505 nan 8.230 nan 0.000 0.438 254 S N -1.398 114.296 115.700 -0.010 0.000 2.447 254 S HA -0.218 4.251 4.470 -0.002 0.000 0.233 254 S C 1.730 176.328 174.600 -0.004 0.000 1.006 254 S CA 0.770 58.965 58.200 -0.008 0.000 0.957 254 S CB -0.087 63.108 63.200 -0.008 0.000 0.773 254 S HN 0.398 nan 8.310 nan 0.000 0.507 255 Q N 1.781 121.580 119.800 -0.003 0.000 2.163 255 Q HA 0.475 4.814 4.340 -0.002 0.000 0.198 255 Q C 1.115 177.115 176.000 0.000 0.000 0.954 255 Q CA 0.707 56.510 55.803 -0.001 0.000 0.851 255 Q CB -0.646 28.092 28.738 0.000 0.000 0.928 255 Q HN 0.704 nan 8.270 nan 0.000 0.459 256 A N 0.948 123.768 122.820 -0.000 0.000 2.624 256 A HA -0.085 4.234 4.320 -0.002 0.000 0.231 256 A C 0.042 177.626 177.584 -0.001 0.000 1.034 256 A CA 0.119 52.157 52.037 0.002 0.000 0.754 256 A CB -0.002 19.000 19.000 0.003 0.000 0.953 256 A HN 0.209 nan 8.150 nan 0.000 0.509 257 Q N 0.143 119.941 119.800 -0.003 0.000 2.259 257 Q HA 0.546 4.884 4.340 -0.002 0.000 0.249 257 Q C -0.706 175.279 176.000 -0.025 0.000 0.914 257 Q CA 0.189 55.984 55.803 -0.013 0.000 0.904 257 Q CB 0.785 29.512 28.738 -0.018 0.000 1.213 257 Q HN 0.568 nan 8.270 nan 0.000 0.428 258 I N 5.844 126.399 120.570 -0.024 0.000 2.313 258 I HA 0.297 4.466 4.170 -0.002 0.000 0.286 258 I C -2.062 174.017 176.117 -0.064 0.000 1.091 258 I CA -2.025 59.262 61.300 -0.021 0.000 1.216 258 I CB 0.720 38.727 38.000 0.012 0.000 1.434 258 I HN 0.407 nan 8.210 nan 0.000 0.487 259 P HA 0.163 nan 4.420 nan 0.000 0.276 259 P C 0.644 177.828 177.300 -0.192 0.000 1.235 259 P CA -0.142 62.711 63.100 -0.412 0.000 0.772 259 P CB 0.934 31.936 31.700 -1.164 0.000 0.871 260 T N -1.163 113.370 114.554 -0.034 0.000 2.993 260 T HA 0.211 4.560 4.350 -0.002 0.000 0.260 260 T C 0.428 175.232 174.700 0.172 0.000 0.939 260 T CA -0.131 62.092 62.100 0.205 0.000 0.886 260 T CB -0.025 68.994 68.868 0.252 0.000 1.209 260 T HN 0.092 nan 8.240 nan 0.000 0.518 261 K N 1.432 121.896 120.400 0.108 0.000 2.248 261 K HA 0.649 4.968 4.320 -0.002 0.000 0.281 261 K C 0.140 176.836 176.600 0.160 0.000 1.054 261 K CA 0.143 56.530 56.287 0.167 0.000 0.903 261 K CB 0.986 33.569 32.500 0.139 0.000 1.077 261 K HN 0.541 nan 8.250 nan 0.000 0.474 262 G N 2.059 110.910 108.800 0.085 0.000 2.325 262 G HA2 0.148 4.107 3.960 -0.002 0.000 0.295 262 G HA3 0.148 4.107 3.960 -0.002 0.000 0.295 262 G C -1.688 172.984 174.900 -0.381 0.000 1.274 262 G CA -0.749 44.269 45.100 -0.137 0.000 0.857 262 G HN 0.525 nan 8.290 nan 0.000 0.499 263 N N -0.521 117.596 118.700 -0.971 0.000 2.647 263 N HA 0.586 5.325 4.740 -0.002 0.000 0.266 263 N C -1.428 173.182 175.510 -1.500 0.000 1.373 263 N CA -0.537 51.868 53.050 -1.075 0.000 0.807 263 N CB 2.552 40.496 38.487 -0.905 0.000 1.513 263 N HN 0.746 nan 8.380 nan 0.000 0.505 264 Q N 0.842 120.077 119.800 -0.941 0.000 2.309 264 Q HA 0.407 4.746 4.340 -0.002 0.000 0.273 264 Q C -1.967 173.881 176.000 -0.254 0.000 1.040 264 Q CA -0.647 54.768 55.803 -0.646 0.000 0.834 264 Q CB 1.938 30.453 28.738 -0.371 0.000 1.345 264 Q HN 0.557 nan 8.270 nan 0.000 0.414 265 F N 3.552 123.328 119.950 -0.291 0.000 2.444 265 F HA 0.583 5.109 4.527 -0.002 0.000 0.342 265 F C -1.183 174.538 175.800 -0.132 0.000 1.121 265 F CA -0.761 57.132 58.000 -0.179 0.000 0.997 265 F CB 1.353 40.114 39.000 -0.399 0.000 1.130 265 F HN 0.567 nan 8.300 nan 0.000 0.454 266 R N 5.536 125.571 120.500 -0.776 0.000 2.265 266 R HA 0.712 5.051 4.340 -0.002 0.000 0.328 266 R C -0.607 175.029 176.300 -1.107 0.000 0.969 266 R CA -0.649 54.992 56.100 -0.766 0.000 0.832 266 R CB 1.085 31.164 30.300 -0.368 0.000 1.139 266 R HN 0.937 nan 8.270 nan 0.000 0.457 267 A N 3.407 125.603 122.820 -1.040 0.000 2.507 267 A HA 0.260 4.579 4.320 -0.002 0.000 0.235 267 A C 1.296 178.737 177.584 -0.237 0.000 1.070 267 A CA 0.565 52.280 52.037 -0.536 0.000 0.768 267 A CB 0.357 19.334 19.000 -0.038 0.000 1.011 267 A HN 1.029 nan 8.150 nan 0.000 0.502 268 A N 1.155 123.973 122.820 -0.004 0.000 1.908 268 A HA 0.050 4.369 4.320 -0.002 0.000 0.218 268 A C 0.671 178.311 177.584 0.094 0.000 1.181 268 A CA 1.688 53.758 52.037 0.056 0.000 0.627 268 A CB -0.288 18.794 19.000 0.137 0.000 0.818 268 A HN 1.195 nan 8.150 nan 0.000 0.445 269 W N -3.363 117.852 121.300 -0.141 0.000 3.127 269 W HA 0.461 5.120 4.660 -0.002 0.000 0.330 269 W C 0.512 176.713 176.519 -0.530 0.000 1.187 269 W CA 0.231 57.428 57.345 -0.246 0.000 1.198 269 W CB 1.312 30.692 29.460 -0.133 0.000 1.408 269 W HN 0.759 nan 8.180 nan 0.000 0.529 270 G N 1.311 109.118 108.800 -1.656 0.000 2.352 270 G HA2 0.179 4.137 3.960 -0.002 0.000 0.204 270 G HA3 0.179 4.137 3.960 -0.002 0.000 0.204 270 G C 0.976 174.693 174.900 -1.970 0.000 1.004 270 G CA 0.624 44.348 45.100 -2.294 0.000 0.648 270 G HN 2.170 nan 8.290 nan 0.000 0.491 271 G N -0.350 107.709 108.800 -1.235 0.000 2.176 271 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.232 271 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.232 271 G C 0.303 175.026 174.900 -0.295 0.000 0.986 271 G CA 0.825 45.504 45.100 -0.701 0.000 0.643 271 G HN 1.403 nan 8.290 nan 0.000 0.522 272 H N 0.709 119.715 119.070 -0.107 0.000 2.745 272 H HA 0.562 5.117 4.556 -0.002 0.000 0.373 272 H C 0.848 176.177 175.328 0.001 0.000 1.226 272 H CA 0.618 56.700 56.048 0.058 0.000 1.435 272 H CB 0.994 30.845 29.762 0.147 0.000 1.461 272 H HN 1.012 nan 8.280 nan 0.000 0.616 273 G N -0.975 107.968 108.800 0.238 0.000 2.667 273 G HA2 0.422 4.381 3.960 -0.002 0.000 0.294 273 G HA3 0.422 4.381 3.960 -0.002 0.000 0.294 273 G C -1.342 173.668 174.900 0.184 0.000 1.467 273 G CA -0.398 44.784 45.100 0.136 0.000 0.852 273 G HN 0.654 nan 8.290 nan 0.000 0.521 274 S N -1.292 114.496 115.700 0.146 0.000 2.550 274 S HA 0.892 5.360 4.470 -0.002 0.000 0.270 274 S C -0.231 174.233 174.600 -0.226 0.000 1.145 274 S CA 0.170 58.319 58.200 -0.085 0.000 0.852 274 S CB 1.760 64.938 63.200 -0.036 0.000 1.119 274 S HN 1.892 nan 8.310 nan 0.000 0.465 275 G N 1.469 109.830 108.800 -0.732 0.000 2.659 275 G HA2 0.787 4.746 3.960 -0.002 0.000 0.296 275 G HA3 0.787 4.746 3.960 -0.002 0.000 0.296 275 G C -1.777 172.890 174.900 -0.388 0.000 1.369 275 G CA -0.640 44.078 45.100 -0.637 0.000 0.937 275 G HN 0.969 nan 8.290 nan 0.000 0.485 276 W N -0.012 121.040 121.300 -0.413 0.000 3.146 276 W HA 0.686 5.345 4.660 -0.002 0.000 0.319 276 W C -1.899 174.442 176.519 -0.297 0.000 1.258 276 W CA -1.996 55.148 57.345 -0.334 0.000 1.189 276 W CB 0.746 30.078 29.460 -0.214 0.000 1.412 276 W HN 0.553 nan 8.180 nan 0.000 0.567 277 Y N 1.320 121.680 120.300 0.100 0.000 2.301 277 Y HA 0.550 5.099 4.550 -0.002 0.000 0.325 277 Y C 0.314 176.353 175.900 0.232 0.000 1.203 277 Y CA -1.234 56.899 58.100 0.055 0.000 1.255 277 Y CB 1.523 40.025 38.460 0.070 0.000 1.232 277 Y HN 0.187 nan 8.280 nan 0.000 0.501 278 V N 3.218 123.356 119.914 0.374 0.000 2.417 278 V HA 0.163 4.281 4.120 -0.002 0.000 0.291 278 V C -0.159 176.093 176.094 0.264 0.000 1.024 278 V CA -0.633 61.891 62.300 0.373 0.000 0.861 278 V CB 1.324 33.401 31.823 0.423 0.000 0.985 278 V HN 0.998 nan 8.190 nan 0.000 0.436 279 D N 2.151 122.693 120.400 0.236 0.000 2.382 279 D HA -0.209 4.429 4.640 -0.002 0.000 0.163 279 D C 0.557 176.932 176.300 0.125 0.000 1.469 279 D CA 1.863 55.962 54.000 0.165 0.000 1.338 279 D CB -0.312 40.573 40.800 0.141 0.000 1.241 279 D HN 0.807 nan 8.370 nan 0.000 0.441 280 E N 1.288 121.556 120.200 0.112 0.000 2.001 280 E HA 0.249 4.598 4.350 -0.002 0.000 0.279 280 E C -1.888 174.742 176.600 0.050 0.000 1.045 280 E CA -1.312 55.110 56.400 0.037 0.000 0.833 280 E CB 1.055 30.717 29.700 -0.063 0.000 1.077 280 E HN 0.136 nan 8.360 nan 0.000 0.397 281 P HA 0.115 nan 4.420 nan 0.000 0.254 281 P C 0.905 178.230 177.300 0.041 0.000 1.494 281 P CA -0.032 63.115 63.100 0.079 0.000 0.961 281 P CB 0.700 32.453 31.700 0.089 0.000 1.493 282 G N 1.387 110.192 108.800 0.009 0.000 2.394 282 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.214 282 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.214 282 G C 1.637 176.552 174.900 0.025 0.000 1.176 282 G CA 1.058 46.160 45.100 0.004 0.000 0.786 282 G HN 0.380 nan 8.290 nan 0.000 0.533 283 S N 1.036 116.761 115.700 0.041 0.000 2.369 283 S HA -0.215 4.253 4.470 -0.002 0.000 0.225 283 S C 2.276 176.916 174.600 0.067 0.000 1.043 283 S CA 1.586 59.858 58.200 0.120 0.000 1.074 283 S CB -0.716 62.653 63.200 0.281 0.000 0.962 283 S HN 0.196 nan 8.310 nan 0.000 0.433 284 L N 1.116 122.374 121.223 0.057 0.000 2.017 284 L HA 0.106 4.445 4.340 -0.002 0.000 0.208 284 L C 2.401 179.228 176.870 -0.071 0.000 1.073 284 L CA 1.589 56.417 54.840 -0.019 0.000 0.745 284 L CB -1.047 41.009 42.059 -0.004 0.000 0.894 284 L HN 0.397 nan 8.230 nan 0.000 0.432 285 L N -0.240 120.962 121.223 -0.036 0.000 2.042 285 L HA -0.116 4.222 4.340 -0.002 0.000 0.210 285 L C 2.427 179.251 176.870 -0.076 0.000 1.076 285 L CA 2.121 56.927 54.840 -0.057 0.000 0.749 285 L CB -1.024 41.026 42.059 -0.016 0.000 0.893 285 L HN 0.303 nan 8.230 nan 0.000 0.432 286 A N -1.823 120.978 122.820 -0.033 0.000 1.968 286 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 286 A C 2.191 179.753 177.584 -0.036 0.000 1.169 286 A CA 1.577 53.611 52.037 -0.006 0.000 0.638 286 A CB -0.666 18.365 19.000 0.052 0.000 0.812 286 A HN 0.290 nan 8.150 nan 0.000 0.446 287 V N -0.843 119.012 119.914 -0.098 0.000 2.379 287 V HA -0.071 4.047 4.120 -0.002 0.000 0.243 287 V C 2.146 178.067 176.094 -0.289 0.000 1.035 287 V CA 1.569 63.747 62.300 -0.203 0.000 1.035 287 V CB -0.285 31.354 31.823 -0.307 0.000 0.673 287 V HN 0.477 nan 8.190 nan 0.000 0.457 288 M N -0.813 118.562 119.600 -0.375 0.000 2.308 288 M HA 0.388 4.867 4.480 -0.002 0.000 0.269 288 M C 0.971 176.764 176.300 -0.844 0.000 1.040 288 M CA 0.778 55.706 55.300 -0.620 0.000 1.024 288 M CB -0.081 32.264 32.600 -0.425 0.000 1.465 288 M HN 0.453 nan 8.290 nan 0.000 0.517 289 G N 2.065 110.539 108.800 -0.543 0.000 2.795 289 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.664 289 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.664 289 G C -2.273 172.519 174.900 -0.180 0.000 1.381 289 G CA -0.479 44.417 45.100 -0.341 0.000 0.853 289 G HN 0.130 nan 8.290 nan 0.000 0.545 290 P HA 0.005 nan 4.420 nan 0.000 0.225 290 P C 1.397 178.695 177.300 -0.003 0.000 1.156 290 P CA 1.392 64.476 63.100 -0.027 0.000 0.787 290 P CB 0.083 31.781 31.700 -0.003 0.000 0.802 291 K N -0.292 120.098 120.400 -0.015 0.000 2.076 291 K HA 0.014 4.333 4.320 -0.002 0.000 0.204 291 K C 2.134 178.760 176.600 0.044 0.000 1.051 291 K CA 0.821 57.123 56.287 0.024 0.000 0.949 291 K CB -0.708 31.804 32.500 0.021 0.000 0.726 291 K HN -0.061 nan 8.250 nan 0.000 0.443 292 V N 1.758 121.636 119.914 -0.061 0.000 2.343 292 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 292 V C 2.135 178.290 176.094 0.103 0.000 1.051 292 V CA 2.060 64.317 62.300 -0.071 0.000 1.036 292 V CB -0.656 30.902 31.823 -0.441 0.000 0.654 292 V HN 0.400 nan 8.190 nan 0.000 0.451 293 T N -0.837 113.737 114.554 0.033 0.000 2.652 293 T HA -0.308 4.041 4.350 -0.002 0.000 0.267 293 T C 1.960 176.778 174.700 0.197 0.000 1.039 293 T CA 1.989 64.152 62.100 0.104 0.000 1.153 293 T CB -0.260 68.631 68.868 0.039 0.000 0.863 293 T HN 0.364 nan 8.240 nan 0.000 0.428 294 Q N -0.055 119.839 119.800 0.156 0.000 2.084 294 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 294 Q C 1.883 178.004 176.000 0.203 0.000 0.978 294 Q CA 1.436 57.331 55.803 0.152 0.000 0.844 294 Q CB -0.560 28.246 28.738 0.114 0.000 0.898 294 Q HN 0.753 nan 8.270 nan 0.000 0.426 295 Y N -1.351 119.035 120.300 0.144 0.000 2.274 295 Y HA -0.215 4.334 4.550 -0.002 0.000 0.290 295 Y C 1.718 177.761 175.900 0.239 0.000 1.145 295 Y CA 1.528 59.733 58.100 0.175 0.000 1.203 295 Y CB -0.193 38.387 38.460 0.201 0.000 0.984 295 Y HN 0.359 nan 8.280 nan 0.000 0.533 296 W N 0.846 122.207 121.300 0.102 0.000 2.863 296 W HA -0.031 4.628 4.660 -0.002 0.000 0.258 296 W C 1.018 177.528 176.519 -0.014 0.000 1.298 296 W CA 1.662 59.033 57.345 0.043 0.000 1.451 296 W CB 0.233 29.787 29.460 0.156 0.000 1.107 296 W HN 0.310 nan 8.180 nan 0.000 0.641 297 T N -3.796 110.814 114.554 0.094 0.000 2.992 297 T HA 0.186 4.534 4.350 -0.002 0.000 0.255 297 T C 0.165 174.861 174.700 -0.005 0.000 0.938 297 T CA -0.015 62.106 62.100 0.034 0.000 0.895 297 T CB 0.805 69.759 68.868 0.144 0.000 1.221 297 T HN -0.254 nan 8.240 nan 0.000 0.512 298 E N 0.625 120.826 120.200 0.003 0.000 2.369 298 E HA 0.626 4.975 4.350 -0.002 0.000 0.270 298 E C 0.420 177.002 176.600 -0.030 0.000 0.909 298 E CA 0.191 56.587 56.400 -0.006 0.000 0.775 298 E CB 1.896 31.612 29.700 0.026 0.000 1.270 298 E HN 0.570 nan 8.360 nan 0.000 0.445 299 G N 2.086 110.868 108.800 -0.029 0.000 2.782 299 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.228 299 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.228 299 G C -2.014 172.849 174.900 -0.062 0.000 1.372 299 G CA -0.331 44.752 45.100 -0.028 0.000 0.862 299 G HN 0.422 nan 8.290 nan 0.000 0.547 300 P HA -0.089 nan 4.420 nan 0.000 0.215 300 P C 2.265 179.508 177.300 -0.094 0.000 1.157 300 P CA 3.345 66.415 63.100 -0.051 0.000 0.874 300 P CB -0.187 31.503 31.700 -0.017 0.000 0.790 301 A N -0.397 122.340 122.820 -0.138 0.000 1.930 301 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 301 A C 2.333 179.726 177.584 -0.318 0.000 1.175 301 A CA 1.940 53.835 52.037 -0.236 0.000 0.627 301 A CB -1.534 17.236 19.000 -0.383 0.000 0.815 301 A HN 0.196 nan 8.150 nan 0.000 0.443 302 A N 0.047 122.670 122.820 -0.328 0.000 1.898 302 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 302 A C 1.881 179.325 177.584 -0.233 0.000 1.181 302 A CA 1.629 53.477 52.037 -0.316 0.000 0.620 302 A CB -0.475 18.379 19.000 -0.243 0.000 0.819 302 A HN 0.627 nan 8.150 nan 0.000 0.442 303 E N -0.771 119.331 120.200 -0.164 0.000 2.208 303 E HA -0.098 4.250 4.350 -0.002 0.000 0.193 303 E C 1.837 178.364 176.600 -0.122 0.000 0.988 303 E CA 0.799 57.124 56.400 -0.125 0.000 0.828 303 E CB -0.159 29.488 29.700 -0.087 0.000 0.763 303 E HN 0.485 nan 8.360 nan 0.000 0.478 304 L N 1.070 122.217 121.223 -0.126 0.000 2.056 304 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 304 L C 2.179 178.973 176.870 -0.127 0.000 1.078 304 L CA 1.865 56.641 54.840 -0.107 0.000 0.749 304 L CB -0.723 41.283 42.059 -0.089 0.000 0.901 304 L HN 0.032 nan 8.230 nan 0.000 0.433 305 A N -0.827 121.886 122.820 -0.180 0.000 1.877 305 A HA -0.269 4.050 4.320 -0.002 0.000 0.216 305 A C 2.342 179.805 177.584 -0.202 0.000 1.186 305 A CA 1.886 53.797 52.037 -0.210 0.000 0.620 305 A CB -0.744 18.061 19.000 -0.325 0.000 0.822 305 A HN 0.595 nan 8.150 nan 0.000 0.443 306 E N -0.896 119.180 120.200 -0.206 0.000 2.106 306 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 306 E C 2.273 178.788 176.600 -0.142 0.000 0.984 306 E CA 1.103 57.395 56.400 -0.180 0.000 0.806 306 E CB -0.125 29.478 29.700 -0.162 0.000 0.750 306 E HN 0.721 nan 8.360 nan 0.000 0.458 307 Q N 0.239 119.971 119.800 -0.113 0.000 2.050 307 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 307 Q C 2.203 178.164 176.000 -0.065 0.000 0.980 307 Q CA 1.233 56.988 55.803 -0.081 0.000 0.840 307 Q CB 0.045 28.744 28.738 -0.065 0.000 0.898 307 Q HN 0.195 nan 8.270 nan 0.000 0.424 308 R N -0.287 120.172 120.500 -0.068 0.000 2.120 308 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 308 R C 1.447 177.745 176.300 -0.003 0.000 1.123 308 R CA 0.765 56.850 56.100 -0.025 0.000 0.975 308 R CB 0.017 30.294 30.300 -0.038 0.000 0.866 308 R HN 0.159 nan 8.270 nan 0.000 0.446 309 L N -0.420 120.722 121.223 -0.136 0.000 2.741 309 L HA 0.190 4.529 4.340 -0.002 0.000 0.237 309 L C 1.784 178.394 176.870 -0.434 0.000 1.178 309 L CA 0.070 54.706 54.840 -0.340 0.000 0.973 309 L CB 0.698 42.578 42.059 -0.297 0.000 1.255 309 L HN 0.144 nan 8.230 nan 0.000 0.498 310 G N -0.229 108.432 108.800 -0.232 0.000 2.469 310 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.220 310 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.220 310 G C 1.492 176.289 174.900 -0.171 0.000 1.136 310 G CA 1.115 46.118 45.100 -0.162 0.000 0.759 310 G HN 0.663 nan 8.290 nan 0.000 0.562 311 H N 0.543 119.573 119.070 -0.066 0.000 2.518 311 H HA -0.078 4.477 4.556 -0.002 0.000 0.289 311 H C 2.210 177.501 175.328 -0.060 0.000 1.051 311 H CA 1.717 57.733 56.048 -0.055 0.000 1.280 311 H CB -0.922 28.812 29.762 -0.047 0.000 1.380 311 H HN 0.477 nan 8.280 nan 0.000 0.566 312 T N -3.390 110.859 114.554 -0.508 0.000 3.054 312 T HA 0.248 4.596 4.350 -0.002 0.000 0.259 312 T C 1.920 176.499 174.700 -0.203 0.000 1.092 312 T CA 1.031 62.942 62.100 -0.315 0.000 1.121 312 T CB -0.332 68.284 68.868 -0.419 0.000 0.912 312 T HN 0.608 nan 8.240 nan 0.000 0.489 313 G N 1.494 110.173 108.800 -0.200 0.000 2.179 313 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 313 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 313 G C 0.117 174.906 174.900 -0.185 0.000 0.977 313 G CA 0.259 45.267 45.100 -0.153 0.000 0.641 313 G HN 0.586 nan 8.290 nan 0.000 0.533 314 M N 1.837 121.307 119.600 -0.218 0.000 2.188 314 M HA 0.268 4.747 4.480 -0.002 0.000 0.354 314 M C -1.996 174.203 176.300 -0.168 0.000 1.342 314 M CA -1.249 53.928 55.300 -0.206 0.000 1.117 314 M CB 0.757 33.231 32.600 -0.210 0.000 1.670 314 M HN -0.062 nan 8.290 nan 0.000 0.466 315 P HA 0.073 nan 4.420 nan 0.000 0.231 315 P C 0.919 178.201 177.300 -0.030 0.000 1.811 315 P CA -0.212 62.839 63.100 -0.081 0.000 1.051 315 P CB -0.508 31.155 31.700 -0.063 0.000 1.951 316 V N 0.905 120.754 119.914 -0.109 0.000 2.594 316 V HA -0.206 3.912 4.120 -0.002 0.000 0.253 316 V C 2.040 178.033 176.094 -0.169 0.000 1.069 316 V CA 1.084 63.294 62.300 -0.150 0.000 1.082 316 V CB -1.194 30.472 31.823 -0.261 0.000 0.680 316 V HN 0.191 nan 8.190 nan 0.000 0.469 317 R N 0.478 120.880 120.500 -0.164 0.000 2.193 317 R HA -0.006 4.333 4.340 -0.002 0.000 0.229 317 R C 2.364 178.672 176.300 0.012 0.000 1.110 317 R CA 1.435 57.450 56.100 -0.142 0.000 0.988 317 R CB -0.285 29.947 30.300 -0.114 0.000 0.871 317 R HN 0.560 nan 8.270 nan 0.000 0.458 318 R N -0.285 120.259 120.500 0.073 0.000 2.280 318 R HA 0.170 4.508 4.340 -0.002 0.000 0.195 318 R C 0.466 176.923 176.300 0.262 0.000 0.935 318 R CA 0.171 56.374 56.100 0.171 0.000 1.033 318 R CB 0.231 30.644 30.300 0.190 0.000 0.964 318 R HN 0.062 nan 8.270 nan 0.000 0.489 319 M N 2.194 121.937 119.600 0.238 0.000 2.497 319 M HA 0.103 4.582 4.480 -0.002 0.000 0.336 319 M C -0.503 176.064 176.300 0.444 0.000 1.378 319 M CA -0.144 55.327 55.300 0.286 0.000 1.375 319 M CB 1.140 33.755 32.600 0.026 0.000 1.337 319 M HN -0.154 nan 8.290 nan 0.000 0.461 320 V N 0.750 120.916 119.914 0.419 0.000 2.250 320 V HA 0.924 5.043 4.120 -0.002 0.000 0.268 320 V C 0.192 176.462 176.094 0.292 0.000 1.043 320 V CA -0.601 61.928 62.300 0.382 0.000 0.814 320 V CB 0.182 32.197 31.823 0.320 0.000 1.072 320 V HN 1.002 nan 8.190 nan 0.000 0.451 321 G N 2.442 111.353 108.800 0.184 0.000 3.444 321 G HA2 0.124 4.083 3.960 -0.002 0.000 0.685 321 G HA3 0.124 4.083 3.960 -0.002 0.000 0.685 321 G C -1.187 173.765 174.900 0.086 0.000 1.145 321 G CA -0.150 45.018 45.100 0.115 0.000 0.973 321 G HN 1.161 nan 8.290 nan 0.000 0.525 322 Q N 0.670 120.502 119.800 0.053 0.000 2.391 322 Q HA 0.633 4.972 4.340 -0.002 0.000 0.279 322 Q C -0.693 175.330 176.000 0.038 0.000 1.028 322 Q CA -0.953 54.888 55.803 0.063 0.000 0.836 322 Q CB 1.862 30.694 28.738 0.155 0.000 1.414 322 Q HN 1.192 nan 8.270 nan 0.000 0.397 323 H N 1.536 120.601 119.070 -0.009 0.000 2.747 323 H HA 0.852 5.407 4.556 -0.002 0.000 0.371 323 H C -1.156 174.142 175.328 -0.051 0.000 1.161 323 H CA -0.950 55.064 56.048 -0.056 0.000 1.167 323 H CB 1.966 31.642 29.762 -0.144 0.000 1.732 323 H HN 0.605 nan 8.280 nan 0.000 0.544 324 M N 1.737 121.284 119.600 -0.089 0.000 2.414 324 M HA 0.421 4.900 4.480 -0.002 0.000 0.287 324 M C -1.836 174.345 176.300 -0.199 0.000 1.181 324 M CA -0.261 54.873 55.300 -0.276 0.000 0.933 324 M CB 2.574 34.759 32.600 -0.692 0.000 1.732 324 M HN 0.875 nan 8.290 nan 0.000 0.486 325 T N 4.598 119.185 114.554 0.056 0.000 2.812 325 T HA 0.541 4.890 4.350 -0.002 0.000 0.282 325 T C -0.721 174.146 174.700 0.277 0.000 0.990 325 T CA -0.502 61.721 62.100 0.204 0.000 0.960 325 T CB 1.103 70.167 68.868 0.326 0.000 0.948 325 T HN 0.414 nan 8.240 nan 0.000 0.438 326 I N 4.125 124.895 120.570 0.334 0.000 2.281 326 I HA 0.257 4.425 4.170 -0.002 0.000 0.293 326 I C 0.303 176.753 176.117 0.556 0.000 1.085 326 I CA -1.239 60.275 61.300 0.356 0.000 1.257 326 I CB -0.447 37.716 38.000 0.271 0.000 1.430 326 I HN 0.649 nan 8.210 nan 0.000 0.489 327 F N 10.240 130.542 119.950 0.586 0.000 2.629 327 F HA 0.073 4.599 4.527 -0.002 0.000 0.369 327 F C -1.078 175.011 175.800 0.482 0.000 1.125 327 F CA -0.509 57.746 58.000 0.426 0.000 1.330 327 F CB 0.661 39.789 39.000 0.213 0.000 1.071 327 F HN 0.400 nan 8.300 nan 0.000 0.595 328 P HA -0.045 nan 4.420 nan 0.000 0.217 328 P C 0.349 177.618 177.300 -0.053 0.000 1.154 328 P CA 1.680 64.218 63.100 -0.938 0.000 0.841 328 P CB 0.123 31.063 31.700 -1.267 0.000 0.790 329 T N -4.404 110.217 114.554 0.112 0.000 3.460 329 T HA 0.242 4.591 4.350 -0.002 0.000 0.304 329 T C -0.126 174.729 174.700 0.258 0.000 0.991 329 T CA -0.504 61.816 62.100 0.367 0.000 0.975 329 T CB -1.498 67.528 68.868 0.264 0.000 1.196 329 T HN 0.062 nan 8.240 nan 0.000 0.490 330 C N 2.317 121.786 119.300 0.282 0.000 2.251 330 C HA 0.818 5.277 4.460 -0.002 0.000 0.323 330 C C -0.184 174.977 174.990 0.285 0.000 1.241 330 C CA -0.044 59.115 59.018 0.234 0.000 1.601 330 C CB -0.768 27.222 27.740 0.416 0.000 2.251 330 C HN 0.619 nan 8.230 nan 0.000 0.488 331 S N 4.521 120.291 115.700 0.117 0.000 2.568 331 S HA 0.977 5.445 4.470 -0.002 0.000 0.293 331 S C -0.871 173.842 174.600 0.189 0.000 1.089 331 S CA -0.393 57.880 58.200 0.122 0.000 0.945 331 S CB 1.476 64.703 63.200 0.044 0.000 1.077 331 S HN 0.915 nan 8.310 nan 0.000 0.485 332 F N -0.893 119.207 119.950 0.251 0.000 2.817 332 F HA 0.678 5.204 4.527 -0.002 0.000 0.317 332 F C -2.121 173.843 175.800 0.273 0.000 1.168 332 F CA -1.372 56.733 58.000 0.176 0.000 0.911 332 F CB 0.974 40.000 39.000 0.043 0.000 1.337 332 F HN 0.324 nan 8.300 nan 0.000 0.464 333 L N 1.456 122.898 121.223 0.365 0.000 2.481 333 L HA 0.345 4.683 4.340 -0.002 0.000 0.255 333 L C -2.191 174.765 176.870 0.143 0.000 1.192 333 L CA -1.569 53.366 54.840 0.158 0.000 0.924 333 L CB 1.437 43.459 42.059 -0.061 0.000 1.179 333 L HN 0.363 nan 8.230 nan 0.000 0.491 334 P HA -0.304 nan 4.420 nan 0.000 0.219 334 P C 1.463 178.696 177.300 -0.111 0.000 1.161 334 P CA 2.038 65.283 63.100 0.242 0.000 0.909 334 P CB 0.398 32.317 31.700 0.366 0.000 0.793 335 A N -1.035 121.549 122.820 -0.393 0.000 2.067 335 A HA -0.072 4.246 4.320 -0.002 0.000 0.217 335 A C 1.897 179.171 177.584 -0.518 0.000 1.156 335 A CA 1.380 52.696 52.037 -1.202 0.000 0.683 335 A CB -1.079 17.187 19.000 -1.223 0.000 0.808 335 A HN 0.222 nan 8.150 nan 0.000 0.455 336 M N -3.239 116.265 119.600 -0.160 0.000 2.465 336 M HA 0.238 4.716 4.480 -0.002 0.000 0.249 336 M C 0.033 176.484 176.300 0.252 0.000 1.130 336 M CA 0.451 55.797 55.300 0.076 0.000 1.067 336 M CB -0.437 32.239 32.600 0.127 0.000 1.394 336 M HN 0.193 nan 8.290 nan 0.000 0.483 337 N N 2.339 121.107 118.700 0.113 0.000 2.741 337 N HA -0.166 4.573 4.740 -0.002 0.000 0.250 337 N C -0.609 174.913 175.510 0.020 0.000 1.115 337 N CA 0.601 53.685 53.050 0.057 0.000 0.724 337 N CB -1.922 36.528 38.487 -0.061 0.000 1.090 337 N HN 0.676 nan 8.380 nan 0.000 0.558 338 N N 0.529 119.220 118.700 -0.014 0.000 2.472 338 N HA 0.376 5.115 4.740 -0.002 0.000 0.277 338 N C -0.671 174.779 175.510 -0.100 0.000 1.081 338 N CA -0.009 52.991 53.050 -0.083 0.000 0.973 338 N CB 0.606 38.910 38.487 -0.303 0.000 1.105 338 N HN 0.078 nan 8.380 nan 0.000 0.470 339 I N 2.859 123.264 120.570 -0.274 0.000 2.569 339 I HA 0.438 4.607 4.170 -0.002 0.000 0.296 339 I C -0.306 175.512 176.117 -0.499 0.000 1.028 339 I CA -0.555 60.491 61.300 -0.423 0.000 1.082 339 I CB 1.866 39.322 38.000 -0.908 0.000 1.264 339 I HN 0.449 nan 8.210 nan 0.000 0.429 340 R N 6.060 126.272 120.500 -0.481 0.000 2.673 340 R HA 0.791 5.129 4.340 -0.002 0.000 0.281 340 R C -1.498 174.335 176.300 -0.777 0.000 0.991 340 R CA -0.834 54.840 56.100 -0.709 0.000 0.896 340 R CB 1.903 31.501 30.300 -1.170 0.000 1.201 340 R HN 0.401 nan 8.270 nan 0.000 0.457 341 I N 1.276 121.433 120.570 -0.688 0.000 2.404 341 I HA 0.371 4.540 4.170 -0.002 0.000 0.293 341 I C -0.834 174.750 176.117 -0.890 0.000 0.992 341 I CA -0.757 60.138 61.300 -0.674 0.000 1.149 341 I CB 1.213 38.937 38.000 -0.460 0.000 1.315 341 I HN 0.462 nan 8.210 nan 0.000 0.446 342 W N 4.669 125.777 121.300 -0.321 0.000 2.314 342 W HA 0.405 5.064 4.660 -0.002 0.000 0.310 342 W C -0.099 176.217 176.519 -0.340 0.000 1.075 342 W CA -0.627 56.548 57.345 -0.282 0.000 1.253 342 W CB 0.327 29.745 29.460 -0.070 0.000 1.238 342 W HN 0.334 nan 8.180 nan 0.000 0.440 343 H N 4.309 123.328 119.070 -0.085 0.000 2.604 343 H HA 0.215 4.770 4.556 -0.002 0.000 0.306 343 H C -2.024 173.201 175.328 -0.172 0.000 1.075 343 H CA -2.463 53.432 56.048 -0.255 0.000 1.357 343 H CB 0.681 30.158 29.762 -0.476 0.000 1.426 343 H HN 0.095 nan 8.280 nan 0.000 0.470 344 P HA 0.129 nan 4.420 nan 0.000 0.275 344 P C 0.129 177.405 177.300 -0.041 0.000 1.227 344 P CA -0.455 62.602 63.100 -0.072 0.000 0.781 344 P CB 1.217 32.721 31.700 -0.327 0.000 0.906 345 R N 2.167 122.655 120.500 -0.021 0.000 2.782 345 R HA 0.479 4.818 4.340 -0.002 0.000 0.293 345 R C 0.623 176.800 176.300 -0.205 0.000 1.333 345 R CA -0.204 55.851 56.100 -0.074 0.000 1.479 345 R CB 0.296 30.564 30.300 -0.053 0.000 1.306 345 R HN 0.932 nan 8.270 nan 0.000 0.654 346 G N 1.907 110.367 108.800 -0.566 0.000 2.710 346 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.668 346 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.668 346 G C -2.055 172.266 174.900 -0.966 0.000 1.320 346 G CA -0.701 43.748 45.100 -1.084 0.000 0.860 346 G HN 0.077 nan 8.290 nan 0.000 0.538 347 P HA -0.010 nan 4.420 nan 0.000 0.221 347 P C 0.968 178.241 177.300 -0.046 0.000 1.150 347 P CA 1.227 64.219 63.100 -0.181 0.000 0.800 347 P CB 0.059 31.741 31.700 -0.030 0.000 0.787 348 N N -0.311 118.349 118.700 -0.067 0.000 2.230 348 N HA 0.067 4.806 4.740 -0.002 0.000 0.202 348 N C 0.309 175.830 175.510 0.020 0.000 1.119 348 N CA 0.298 53.351 53.050 0.005 0.000 0.851 348 N CB 1.114 39.606 38.487 0.007 0.000 0.990 348 N HN 0.372 nan 8.380 nan 0.000 0.497 349 E N 0.902 121.104 120.200 0.003 0.000 2.372 349 E HA 0.407 4.755 4.350 -0.002 0.000 0.279 349 E C -1.344 175.293 176.600 0.060 0.000 0.946 349 E CA -0.600 55.823 56.400 0.039 0.000 0.769 349 E CB 2.150 31.861 29.700 0.019 0.000 1.230 349 E HN 0.065 nan 8.360 nan 0.000 0.442 350 I N -1.093 119.537 120.570 0.101 0.000 3.042 350 I HA 0.598 4.767 4.170 -0.002 0.000 0.310 350 I C -0.681 175.509 176.117 0.122 0.000 1.117 350 I CA -0.978 60.394 61.300 0.120 0.000 1.003 350 I CB 2.197 40.300 38.000 0.172 0.000 1.228 350 I HN 0.364 nan 8.210 nan 0.000 0.443 351 E N 2.030 122.301 120.200 0.118 0.000 2.204 351 E HA 0.541 4.890 4.350 -0.002 0.000 0.276 351 E C -1.279 175.368 176.600 0.079 0.000 0.974 351 E CA -0.980 55.512 56.400 0.154 0.000 0.815 351 E CB 2.831 32.710 29.700 0.299 0.000 1.119 351 E HN 0.408 nan 8.360 nan 0.000 0.393 352 V N 2.969 122.822 119.914 -0.102 0.000 2.347 352 V HA 0.221 4.340 4.120 -0.002 0.000 0.280 352 V C -1.012 174.958 176.094 -0.207 0.000 1.021 352 V CA -0.799 61.258 62.300 -0.405 0.000 0.847 352 V CB 0.203 31.328 31.823 -1.163 0.000 0.990 352 V HN 0.588 nan 8.190 nan 0.000 0.444 353 W N 3.490 124.507 121.300 -0.473 0.000 2.376 353 W HA 0.789 5.447 4.660 -0.002 0.000 0.312 353 W C 0.135 176.542 176.519 -0.186 0.000 1.060 353 W CA -0.958 56.251 57.345 -0.226 0.000 1.221 353 W CB 1.603 31.004 29.460 -0.098 0.000 1.281 353 W HN 0.641 nan 8.180 nan 0.000 0.456 354 A N 5.079 128.001 122.820 0.171 0.000 2.386 354 A HA 0.971 5.290 4.320 -0.002 0.000 0.311 354 A C -1.317 176.489 177.584 0.371 0.000 1.068 354 A CA -0.562 51.581 52.037 0.178 0.000 0.743 354 A CB 1.084 20.231 19.000 0.245 0.000 1.258 354 A HN 0.592 nan 8.150 nan 0.000 0.429 355 F N -0.462 119.551 119.950 0.106 0.000 2.726 355 F HA 0.900 5.426 4.527 -0.002 0.000 0.324 355 F C -0.064 175.799 175.800 0.104 0.000 1.140 355 F CA -0.438 57.636 58.000 0.123 0.000 0.964 355 F CB 1.566 40.667 39.000 0.167 0.000 1.399 355 F HN 0.656 nan 8.300 nan 0.000 0.491 356 T N -0.367 114.317 114.554 0.217 0.000 2.907 356 T HA 0.763 5.112 4.350 -0.002 0.000 0.292 356 T C -1.337 173.398 174.700 0.059 0.000 1.043 356 T CA -0.788 61.356 62.100 0.072 0.000 1.003 356 T CB 1.804 70.751 68.868 0.132 0.000 1.084 356 T HN 0.814 nan 8.240 nan 0.000 0.483 357 L N 2.208 123.398 121.223 -0.055 0.000 2.342 357 L HA 0.852 5.191 4.340 -0.002 0.000 0.271 357 L C -0.342 176.385 176.870 -0.238 0.000 1.008 357 L CA -1.379 53.384 54.840 -0.128 0.000 0.818 357 L CB 2.123 44.112 42.059 -0.116 0.000 1.296 357 L HN 0.816 nan 8.230 nan 0.000 0.427 358 V N -2.400 117.369 119.914 -0.242 0.000 3.040 358 V HA 0.541 4.659 4.120 -0.002 0.000 0.312 358 V C -0.838 175.154 176.094 -0.170 0.000 1.115 358 V CA -1.051 61.057 62.300 -0.319 0.000 0.998 358 V CB 2.168 33.835 31.823 -0.260 0.000 1.042 358 V HN 0.545 nan 8.190 nan 0.000 0.433 359 D N 1.813 122.151 120.400 -0.103 0.000 2.424 359 D HA 0.389 5.028 4.640 -0.002 0.000 0.244 359 D C 1.185 177.475 176.300 -0.017 0.000 1.134 359 D CA 0.689 54.689 54.000 0.000 0.000 0.881 359 D CB 1.870 42.744 40.800 0.122 0.000 1.191 359 D HN 0.927 nan 8.370 nan 0.000 0.445 360 A N 2.784 125.597 122.820 -0.010 0.000 2.019 360 A HA -0.193 4.125 4.320 -0.002 0.000 0.219 360 A C 1.198 178.781 177.584 -0.001 0.000 1.164 360 A CA 1.423 53.450 52.037 -0.017 0.000 0.644 360 A CB -0.120 18.873 19.000 -0.011 0.000 0.805 360 A HN 0.588 nan 8.150 nan 0.000 0.449 361 D N -0.921 119.493 120.400 0.024 0.000 2.402 361 D HA 0.436 5.075 4.640 -0.002 0.000 0.216 361 D C 0.444 176.782 176.300 0.063 0.000 1.128 361 D CA 0.264 54.286 54.000 0.037 0.000 0.833 361 D CB -0.618 40.205 40.800 0.039 0.000 0.971 361 D HN 0.326 nan 8.370 nan 0.000 0.503 362 A N 1.321 124.173 122.820 0.054 0.000 2.498 362 A HA 0.420 4.739 4.320 -0.002 0.000 0.239 362 A C -2.183 175.402 177.584 0.001 0.000 1.068 362 A CA -0.842 51.213 52.037 0.030 0.000 0.766 362 A CB -0.195 18.744 19.000 -0.103 0.000 1.003 362 A HN 0.077 nan 8.150 nan 0.000 0.497 363 P HA 0.151 nan 4.420 nan 0.000 0.268 363 P C 0.919 178.214 177.300 -0.009 0.000 1.208 363 P CA 0.645 63.754 63.100 0.014 0.000 0.777 363 P CB 0.632 32.354 31.700 0.037 0.000 0.875 364 A N 2.815 125.637 122.820 0.004 0.000 1.917 364 A HA -0.275 4.043 4.320 -0.002 0.000 0.219 364 A C 1.865 179.452 177.584 0.005 0.000 1.182 364 A CA 2.029 54.068 52.037 0.003 0.000 0.633 364 A CB -1.313 17.691 19.000 0.007 0.000 0.819 364 A HN 0.617 nan 8.150 nan 0.000 0.448 365 E N -0.083 120.121 120.200 0.007 0.000 2.136 365 E HA -0.225 4.124 4.350 -0.002 0.000 0.202 365 E C 1.800 178.402 176.600 0.004 0.000 1.019 365 E CA 1.739 58.144 56.400 0.009 0.000 0.819 365 E CB -0.287 29.422 29.700 0.016 0.000 0.739 365 E HN 0.619 nan 8.360 nan 0.000 0.458 366 I N 0.797 121.352 120.570 -0.024 0.000 2.296 366 I HA -0.141 4.028 4.170 -0.002 0.000 0.242 366 I C 1.922 178.092 176.117 0.088 0.000 1.087 366 I CA 1.104 62.374 61.300 -0.049 0.000 1.393 366 I CB -1.004 36.819 38.000 -0.295 0.000 1.093 366 I HN 0.075 nan 8.210 nan 0.000 0.421 367 K N 0.712 121.140 120.400 0.047 0.000 2.077 367 K HA -0.289 4.030 4.320 -0.002 0.000 0.213 367 K C 2.039 178.704 176.600 0.108 0.000 1.051 367 K CA 2.129 58.462 56.287 0.077 0.000 0.929 367 K CB -0.249 32.258 32.500 0.012 0.000 0.715 367 K HN 0.145 nan 8.250 nan 0.000 0.451 368 E N 1.254 121.491 120.200 0.061 0.000 2.077 368 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 368 E C 1.829 178.461 176.600 0.054 0.000 0.989 368 E CA 1.392 57.819 56.400 0.046 0.000 0.800 368 E CB -0.002 29.710 29.700 0.020 0.000 0.746 368 E HN 0.184 nan 8.360 nan 0.000 0.452 369 E N -0.524 119.713 120.200 0.062 0.000 2.110 369 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 369 E C 2.082 178.739 176.600 0.095 0.000 0.988 369 E CA 0.952 57.404 56.400 0.086 0.000 0.804 369 E CB -0.467 29.245 29.700 0.021 0.000 0.745 369 E HN 0.480 nan 8.360 nan 0.000 0.458 370 Y N 0.951 121.290 120.300 0.065 0.000 2.181 370 Y HA -0.161 4.388 4.550 -0.002 0.000 0.288 370 Y C 2.770 178.716 175.900 0.076 0.000 1.146 370 Y CA 1.576 59.715 58.100 0.066 0.000 1.164 370 Y CB -0.056 38.415 38.460 0.018 0.000 0.982 370 Y HN -0.037 nan 8.280 nan 0.000 0.515 371 R N 0.461 121.078 120.500 0.194 0.000 2.075 371 R HA -0.188 4.150 4.340 -0.002 0.000 0.230 371 R C 2.327 178.658 176.300 0.052 0.000 1.140 371 R CA 1.751 57.919 56.100 0.115 0.000 0.928 371 R CB -0.219 30.124 30.300 0.072 0.000 0.834 371 R HN 0.265 nan 8.270 nan 0.000 0.429 372 R N -0.749 119.737 120.500 -0.022 0.000 2.143 372 R HA -0.221 4.118 4.340 -0.002 0.000 0.239 372 R C 2.299 178.477 176.300 -0.203 0.000 1.126 372 R CA 2.437 58.444 56.100 -0.156 0.000 0.927 372 R CB -0.813 29.298 30.300 -0.317 0.000 0.860 372 R HN 0.509 nan 8.270 nan 0.000 0.433 373 H N -0.300 118.742 119.070 -0.048 0.000 2.457 373 H HA 0.018 4.573 4.556 -0.002 0.000 0.294 373 H C 1.883 177.160 175.328 -0.085 0.000 1.064 373 H CA 1.088 57.077 56.048 -0.098 0.000 1.330 373 H CB -0.056 29.622 29.762 -0.140 0.000 1.395 373 H HN 0.277 nan 8.280 nan 0.000 0.541 374 N N 0.291 119.081 118.700 0.150 0.000 2.188 374 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 374 N C 1.707 177.302 175.510 0.141 0.000 1.018 374 N CA 1.084 54.291 53.050 0.262 0.000 0.858 374 N CB 0.101 38.777 38.487 0.314 0.000 0.989 374 N HN 0.331 nan 8.380 nan 0.000 0.426 375 I N 1.015 121.618 120.570 0.055 0.000 2.179 375 I HA -0.241 3.927 4.170 -0.002 0.000 0.242 375 I C 2.702 178.784 176.117 -0.059 0.000 1.088 375 I CA 0.908 62.212 61.300 0.006 0.000 1.357 375 I CB -0.226 37.764 38.000 -0.016 0.000 1.051 375 I HN 0.083 nan 8.210 nan 0.000 0.409 376 R N 0.994 121.431 120.500 -0.104 0.000 2.081 376 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 376 R C 1.941 178.147 176.300 -0.157 0.000 1.131 376 R CA 1.725 57.749 56.100 -0.126 0.000 0.960 376 R CB -0.010 30.204 30.300 -0.143 0.000 0.856 376 R HN 0.408 nan 8.270 nan 0.000 0.436 377 N N -1.232 117.279 118.700 -0.315 0.000 2.482 377 N HA -0.002 4.737 4.740 -0.002 0.000 0.179 377 N C 0.603 175.818 175.510 -0.492 0.000 1.039 377 N CA 0.873 53.569 53.050 -0.591 0.000 0.884 377 N CB 0.336 37.965 38.487 -1.430 0.000 1.113 377 N HN 0.163 nan 8.380 nan 0.000 0.440 378 F N 0.717 120.720 119.950 0.088 0.000 2.706 378 F HA 0.276 4.802 4.527 -0.002 0.000 0.313 378 F C 1.448 177.318 175.800 0.117 0.000 1.096 378 F CA -0.784 57.310 58.000 0.157 0.000 1.219 378 F CB -0.403 38.713 39.000 0.193 0.000 1.051 378 F HN -0.198 nan 8.300 nan 0.000 0.568 379 S N 0.735 116.484 115.700 0.082 0.000 2.633 379 S HA 0.443 4.912 4.470 -0.002 0.000 0.257 379 S C 1.826 176.040 174.600 -0.642 0.000 1.265 379 S CA -0.040 58.045 58.200 -0.192 0.000 0.980 379 S CB 0.678 63.802 63.200 -0.127 0.000 1.017 379 S HN 0.162 nan 8.310 nan 0.000 0.577 380 A N 0.311 122.478 122.820 -1.087 0.000 1.978 380 A HA 0.144 4.462 4.320 -0.002 0.000 0.220 380 A C 2.016 179.313 177.584 -0.478 0.000 1.170 380 A CA 1.535 52.889 52.037 -1.139 0.000 0.636 380 A CB -1.647 16.793 19.000 -0.934 0.000 0.810 380 A HN 1.188 nan 8.150 nan 0.000 0.448 381 G N -0.444 108.173 108.800 -0.306 0.000 3.088 381 G HA2 0.392 4.350 3.960 -0.002 0.000 0.212 381 G HA3 0.392 4.350 3.960 -0.002 0.000 0.212 381 G C 0.715 175.543 174.900 -0.121 0.000 1.173 381 G CA 0.391 45.389 45.100 -0.170 0.000 0.779 381 G HN 0.725 nan 8.290 nan 0.000 0.540 382 G N 0.105 108.833 108.800 -0.120 0.000 2.432 382 G HA2 0.288 4.247 3.960 -0.002 0.000 0.239 382 G HA3 0.288 4.247 3.960 -0.002 0.000 0.239 382 G C 1.284 176.179 174.900 -0.008 0.000 1.291 382 G CA 0.263 45.330 45.100 -0.056 0.000 0.863 382 G HN 0.598 nan 8.290 nan 0.000 0.560 383 V N 0.454 120.366 119.914 -0.003 0.000 3.078 383 V HA 0.002 4.120 4.120 -0.002 0.000 0.265 383 V C 1.807 177.914 176.094 0.021 0.000 1.122 383 V CA 1.267 63.572 62.300 0.008 0.000 1.141 383 V CB -0.866 30.956 31.823 -0.000 0.000 0.735 383 V HN 0.516 nan 8.190 nan 0.000 0.498 384 F N 1.069 120.966 119.950 -0.089 0.000 2.222 384 F HA 0.230 4.756 4.527 -0.002 0.000 0.285 384 F C 2.443 178.368 175.800 0.208 0.000 1.068 384 F CA 1.396 59.382 58.000 -0.023 0.000 1.265 384 F CB -0.594 38.270 39.000 -0.226 0.000 1.087 384 F HN 0.195 nan 8.300 nan 0.000 0.511 385 E N 0.642 121.071 120.200 0.381 0.000 2.130 385 E HA -0.265 4.084 4.350 -0.002 0.000 0.196 385 E C 1.972 178.661 176.600 0.148 0.000 0.998 385 E CA 1.789 58.386 56.400 0.329 0.000 0.806 385 E CB -0.343 29.554 29.700 0.328 0.000 0.738 385 E HN 0.444 nan 8.360 nan 0.000 0.459 386 Q N -0.300 119.538 119.800 0.064 0.000 2.112 386 Q HA -0.203 4.136 4.340 -0.002 0.000 0.206 386 Q C 1.572 177.551 176.000 -0.034 0.000 0.987 386 Q CA 1.700 57.500 55.803 -0.005 0.000 0.858 386 Q CB -0.109 28.611 28.738 -0.030 0.000 0.905 386 Q HN 0.410 nan 8.270 nan 0.000 0.420 387 D N 0.034 120.419 120.400 -0.026 0.000 2.213 387 D HA -0.083 4.556 4.640 -0.002 0.000 0.205 387 D C 1.343 177.494 176.300 -0.248 0.000 0.961 387 D CA 0.627 54.553 54.000 -0.124 0.000 0.853 387 D CB -0.157 40.557 40.800 -0.143 0.000 0.967 387 D HN 0.198 nan 8.370 nan 0.000 0.496 388 D N 0.688 120.957 120.400 -0.219 0.000 2.092 388 D HA -0.125 4.514 4.640 -0.002 0.000 0.193 388 D C 2.096 177.800 176.300 -0.995 0.000 0.994 388 D CA 1.430 55.049 54.000 -0.635 0.000 0.828 388 D CB -0.296 40.210 40.800 -0.490 0.000 0.963 388 D HN 0.253 nan 8.370 nan 0.000 0.450 389 G N 0.689 109.184 108.800 -0.508 0.000 2.443 389 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.219 389 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.219 389 G C 1.559 176.367 174.900 -0.153 0.000 1.131 389 G CA 0.657 45.613 45.100 -0.240 0.000 0.775 389 G HN 0.187 nan 8.290 nan 0.000 0.547 390 E N 1.475 121.566 120.200 -0.182 0.000 2.077 390 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 390 E C 2.185 178.690 176.600 -0.157 0.000 0.989 390 E CA 1.660 57.981 56.400 -0.132 0.000 0.800 390 E CB -0.527 29.097 29.700 -0.127 0.000 0.746 390 E HN 0.598 nan 8.360 nan 0.000 0.452 391 N N -0.818 117.725 118.700 -0.261 0.000 2.084 391 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 391 N C 1.375 176.808 175.510 -0.128 0.000 1.030 391 N CA 1.356 54.270 53.050 -0.227 0.000 0.849 391 N CB -0.252 38.057 38.487 -0.296 0.000 1.012 391 N HN 0.261 nan 8.380 nan 0.000 0.423 392 W N 0.966 122.124 121.300 -0.235 0.000 2.409 392 W HA 0.068 4.727 4.660 -0.002 0.000 0.299 392 W C 2.095 178.462 176.519 -0.252 0.000 1.203 392 W CA 0.021 57.164 57.345 -0.336 0.000 1.298 392 W CB -1.247 28.087 29.460 -0.210 0.000 1.127 392 W HN -0.111 nan 8.180 nan 0.000 0.528 393 V N 1.002 120.969 119.914 0.088 0.000 2.282 393 V HA -0.302 3.817 4.120 -0.002 0.000 0.249 393 V C 2.431 178.511 176.094 -0.024 0.000 1.057 393 V CA 2.214 64.538 62.300 0.039 0.000 1.032 393 V CB -0.705 31.140 31.823 0.037 0.000 0.645 393 V HN 0.050 nan 8.190 nan 0.000 0.447 394 E N -0.345 119.820 120.200 -0.059 0.000 2.072 394 E HA -0.081 4.267 4.350 -0.002 0.000 0.190 394 E C 2.166 178.699 176.600 -0.112 0.000 0.982 394 E CA 1.047 57.402 56.400 -0.075 0.000 0.803 394 E CB -0.296 29.357 29.700 -0.080 0.000 0.755 394 E HN 0.590 nan 8.360 nan 0.000 0.453 395 I N 1.140 121.594 120.570 -0.193 0.000 2.118 395 I HA -0.345 3.824 4.170 -0.002 0.000 0.241 395 I C 2.692 178.686 176.117 -0.205 0.000 1.070 395 I CA 1.426 62.553 61.300 -0.287 0.000 1.327 395 I CB -0.252 37.361 38.000 -0.644 0.000 1.034 395 I HN 0.081 nan 8.210 nan 0.000 0.405 396 Q N 1.165 120.858 119.800 -0.179 0.000 2.084 396 Q HA -0.248 4.091 4.340 -0.002 0.000 0.202 396 Q C 2.039 178.036 176.000 -0.006 0.000 0.978 396 Q CA 1.776 57.554 55.803 -0.042 0.000 0.844 396 Q CB -0.158 28.584 28.738 0.006 0.000 0.898 396 Q HN 0.229 nan 8.270 nan 0.000 0.426 397 K N -0.567 119.822 120.400 -0.018 0.000 2.063 397 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 397 K C 1.852 178.451 176.600 -0.002 0.000 1.048 397 K CA 1.974 58.259 56.287 -0.003 0.000 0.928 397 K CB -1.067 31.427 32.500 -0.010 0.000 0.713 397 K HN 0.295 nan 8.250 nan 0.000 0.442 398 G N 0.638 109.425 108.800 -0.021 0.000 2.422 398 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.218 398 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.218 398 G C 1.381 176.286 174.900 0.008 0.000 1.146 398 G CA 0.909 46.000 45.100 -0.014 0.000 0.769 398 G HN 0.324 nan 8.290 nan 0.000 0.547 399 L N -0.168 121.067 121.223 0.020 0.000 2.456 399 L HA 0.048 4.387 4.340 -0.002 0.000 0.224 399 L C 2.869 179.778 176.870 0.064 0.000 1.148 399 L CA 0.231 55.103 54.840 0.053 0.000 0.825 399 L CB -0.287 41.828 42.059 0.094 0.000 0.937 399 L HN 0.184 nan 8.230 nan 0.000 0.450 400 R N 0.509 121.041 120.500 0.054 0.000 2.193 400 R HA -0.034 4.305 4.340 -0.002 0.000 0.229 400 R C 1.218 177.562 176.300 0.074 0.000 1.110 400 R CA 0.641 56.778 56.100 0.061 0.000 0.988 400 R CB -0.352 29.976 30.300 0.047 0.000 0.871 400 R HN 0.328 nan 8.270 nan 0.000 0.458 401 G N -0.716 108.122 108.800 0.065 0.000 2.432 401 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.257 401 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.257 401 G C -0.006 174.959 174.900 0.108 0.000 1.238 401 G CA -0.475 44.673 45.100 0.081 0.000 0.838 401 G HN 0.166 nan 8.290 nan 0.000 0.547 402 Y N 1.800 122.116 120.300 0.027 0.000 2.145 402 Y HA -0.112 4.437 4.550 -0.002 0.000 0.286 402 Y C 2.435 178.351 175.900 0.027 0.000 1.145 402 Y CA 1.928 60.045 58.100 0.029 0.000 1.148 402 Y CB 0.230 38.703 38.460 0.023 0.000 0.981 402 Y HN 0.387 nan 8.280 nan 0.000 0.507 403 K N 0.356 120.658 120.400 -0.164 0.000 2.217 403 K HA 0.031 4.349 4.320 -0.002 0.000 0.202 403 K C 2.287 178.793 176.600 -0.158 0.000 1.051 403 K CA 0.904 57.047 56.287 -0.240 0.000 0.952 403 K CB -0.710 31.753 32.500 -0.062 0.000 0.736 403 K HN 0.438 nan 8.250 nan 0.000 0.453 404 A N 1.749 124.522 122.820 -0.079 0.000 2.024 404 A HA -0.164 4.154 4.320 -0.002 0.000 0.220 404 A C 1.771 179.327 177.584 -0.047 0.000 1.164 404 A CA 1.498 53.509 52.037 -0.044 0.000 0.643 404 A CB -0.182 18.813 19.000 -0.008 0.000 0.806 404 A HN 0.246 nan 8.150 nan 0.000 0.451 405 K N -0.111 120.239 120.400 -0.082 0.000 2.358 405 K HA 0.051 4.370 4.320 -0.002 0.000 0.197 405 K C 1.642 178.168 176.600 -0.123 0.000 1.025 405 K CA 0.668 56.918 56.287 -0.061 0.000 1.104 405 K CB 0.258 32.754 32.500 -0.007 0.000 0.855 405 K HN 0.600 nan 8.250 nan 0.000 0.531 406 S N -0.005 115.567 115.700 -0.212 0.000 2.496 406 S HA 0.023 4.492 4.470 -0.002 0.000 0.224 406 S C 0.668 175.197 174.600 -0.118 0.000 0.996 406 S CA 0.019 58.076 58.200 -0.238 0.000 0.927 406 S CB 0.131 63.109 63.200 -0.369 0.000 0.774 406 S HN 0.152 nan 8.310 nan 0.000 0.524 407 Q N 1.183 120.933 119.800 -0.083 0.000 2.451 407 Q HA 0.538 4.877 4.340 -0.002 0.000 0.281 407 Q C -2.941 173.036 176.000 -0.039 0.000 1.099 407 Q CA -2.630 53.142 55.803 -0.052 0.000 0.806 407 Q CB 2.182 30.893 28.738 -0.045 0.000 1.419 407 Q HN 0.187 nan 8.270 nan 0.000 0.427 408 P HA 0.173 nan 4.420 nan 0.000 0.274 408 P C -0.864 176.416 177.300 -0.032 0.000 1.237 408 P CA -0.201 62.876 63.100 -0.039 0.000 0.793 408 P CB 0.854 32.529 31.700 -0.041 0.000 0.977 409 L N 1.214 122.414 121.223 -0.037 0.000 2.379 409 L HA 0.341 4.679 4.340 -0.002 0.000 0.269 409 L C 1.015 177.864 176.870 -0.035 0.000 1.084 409 L CA -0.706 54.120 54.840 -0.024 0.000 0.802 409 L CB 0.289 42.346 42.059 -0.002 0.000 1.175 409 L HN 0.392 nan 8.230 nan 0.000 0.448 410 N N 0.967 119.658 118.700 -0.015 0.000 2.430 410 N HA 0.352 5.091 4.740 -0.002 0.000 0.265 410 N C -0.139 175.366 175.510 -0.009 0.000 1.100 410 N CA 0.027 53.070 53.050 -0.011 0.000 0.961 410 N CB 0.939 39.429 38.487 0.004 0.000 1.075 410 N HN 0.724 nan 8.380 nan 0.000 0.478 411 A N 3.353 126.159 122.820 -0.023 0.000 2.643 411 A HA 0.158 4.477 4.320 -0.002 0.000 0.295 411 A C 0.448 178.025 177.584 -0.013 0.000 1.065 411 A CA -0.369 51.658 52.037 -0.015 0.000 0.986 411 A CB 0.168 19.143 19.000 -0.042 0.000 1.212 411 A HN 0.807 nan 8.150 nan 0.000 0.516 412 Q N -0.511 119.280 119.800 -0.014 0.000 2.319 412 Q HA 0.285 4.624 4.340 -0.002 0.000 0.202 412 Q C 0.329 176.315 176.000 -0.022 0.000 0.896 412 Q CA -0.081 55.712 55.803 -0.017 0.000 0.942 412 Q CB 0.185 28.915 28.738 -0.013 0.000 1.083 412 Q HN 0.706 nan 8.270 nan 0.000 0.510 413 M N 0.687 120.266 119.600 -0.035 0.000 2.269 413 M HA 0.023 4.502 4.480 -0.002 0.000 0.350 413 M C 0.683 176.964 176.300 -0.033 0.000 1.429 413 M CA 1.032 56.297 55.300 -0.059 0.000 1.063 413 M CB 0.300 32.823 32.600 -0.129 0.000 1.841 413 M HN 0.492 nan 8.290 nan 0.000 0.455 414 G N 4.007 112.800 108.800 -0.011 0.000 2.249 414 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.273 414 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.273 414 G C -0.378 174.520 174.900 -0.002 0.000 1.036 414 G CA -0.150 44.956 45.100 0.010 0.000 0.824 414 G HN 0.635 nan 8.290 nan 0.000 0.504 415 L N 0.396 121.614 121.223 -0.009 0.000 2.456 415 L HA 0.534 4.872 4.340 -0.002 0.000 0.277 415 L C 1.417 178.281 176.870 -0.009 0.000 1.124 415 L CA 1.380 56.212 54.840 -0.013 0.000 0.880 415 L CB 0.248 42.298 42.059 -0.014 0.000 1.192 415 L HN 1.480 nan 8.230 nan 0.000 0.463 416 G N 4.216 113.009 108.800 -0.011 0.000 2.142 416 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.225 416 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.225 416 G C 0.970 175.872 174.900 0.003 0.000 1.015 416 G CA 0.486 45.583 45.100 -0.007 0.000 0.716 416 G HN 0.663 nan 8.290 nan 0.000 0.508 417 R N -0.509 119.996 120.500 0.008 0.000 2.369 417 R HA 0.218 4.557 4.340 -0.002 0.000 0.210 417 R C 0.853 177.174 176.300 0.035 0.000 0.881 417 R CA 0.270 56.383 56.100 0.021 0.000 1.031 417 R CB 0.420 30.734 30.300 0.023 0.000 1.184 417 R HN 0.285 nan 8.270 nan 0.000 0.581 418 S N 2.509 118.224 115.700 0.025 0.000 2.533 418 S HA 0.031 4.500 4.470 -0.002 0.000 0.282 418 S C -0.044 174.587 174.600 0.052 0.000 1.304 418 S CA -0.100 58.122 58.200 0.037 0.000 1.063 418 S CB 0.869 64.070 63.200 0.002 0.000 0.881 418 S HN 0.182 nan 8.310 nan 0.000 0.493 419 Q N 0.798 120.653 119.800 0.091 0.000 2.348 419 Q HA 0.601 4.940 4.340 -0.002 0.000 0.271 419 Q C 0.209 176.288 176.000 0.132 0.000 1.067 419 Q CA -0.947 54.917 55.803 0.101 0.000 0.839 419 Q CB 0.867 29.671 28.738 0.111 0.000 1.354 419 Q HN 0.500 nan 8.270 nan 0.000 0.447 420 T N -2.506 112.117 114.554 0.116 0.000 3.206 420 T HA 0.339 4.688 4.350 -0.002 0.000 0.253 420 T C 0.765 175.556 174.700 0.152 0.000 1.042 420 T CA 0.107 62.289 62.100 0.136 0.000 0.931 420 T CB 0.021 68.950 68.868 0.101 0.000 1.029 420 T HN 0.767 nan 8.240 nan 0.000 0.564 421 G N 0.049 108.943 108.800 0.156 0.000 3.979 421 G HA2 0.206 4.165 3.960 -0.002 0.000 0.287 421 G HA3 0.206 4.165 3.960 -0.002 0.000 0.287 421 G C -0.135 174.853 174.900 0.147 0.000 1.011 421 G CA -0.666 44.513 45.100 0.133 0.000 0.818 421 G HN 0.624 nan 8.290 nan 0.000 0.470 422 H N 2.136 121.284 119.070 0.130 0.000 3.115 422 H HA 0.067 4.622 4.556 -0.002 0.000 0.324 422 H C -0.475 174.896 175.328 0.072 0.000 1.007 422 H CA -0.060 56.070 56.048 0.136 0.000 1.385 422 H CB 1.538 31.448 29.762 0.248 0.000 1.351 422 H HN 0.059 nan 8.280 nan 0.000 0.592 423 P HA -0.105 nan 4.420 nan 0.000 0.221 423 P C 0.285 177.544 177.300 -0.068 0.000 1.150 423 P CA 1.096 64.125 63.100 -0.119 0.000 0.800 423 P CB 0.598 32.184 31.700 -0.191 0.000 0.787 424 D N -1.325 119.092 120.400 0.028 0.000 2.379 424 D HA 0.134 4.773 4.640 -0.002 0.000 0.218 424 D C 0.186 176.104 176.300 -0.638 0.000 1.006 424 D CA 0.578 54.323 54.000 -0.425 0.000 0.893 424 D CB 0.175 40.469 40.800 -0.844 0.000 1.019 424 D HN 0.205 nan 8.370 nan 0.000 0.503 425 F N 1.598 121.761 119.950 0.354 0.000 2.518 425 F HA 0.373 4.898 4.527 -0.002 0.000 0.323 425 F C -2.208 173.749 175.800 0.263 0.000 1.129 425 F CA -2.381 55.744 58.000 0.207 0.000 0.920 425 F CB 2.157 41.345 39.000 0.315 0.000 1.160 425 F HN -0.305 nan 8.300 nan 0.000 0.440 426 P HA 0.455 nan 4.420 nan 0.000 0.279 426 P C 0.232 177.805 177.300 0.455 0.000 1.239 426 P CA 0.236 63.510 63.100 0.290 0.000 0.789 426 P CB 1.541 33.323 31.700 0.137 0.000 0.933 427 G N 2.098 111.133 108.800 0.393 0.000 2.549 427 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.404 427 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.404 427 G C -0.644 174.456 174.900 0.334 0.000 1.292 427 G CA -0.772 44.587 45.100 0.433 0.000 0.935 427 G HN 0.708 nan 8.290 nan 0.000 0.512 428 N N 0.064 118.890 118.700 0.210 0.000 2.406 428 N HA 0.381 5.120 4.740 -0.002 0.000 0.274 428 N C -0.166 175.410 175.510 0.110 0.000 1.249 428 N CA 0.278 53.385 53.050 0.095 0.000 0.951 428 N CB 0.483 38.949 38.487 -0.036 0.000 1.241 428 N HN 0.721 nan 8.380 nan 0.000 0.485 429 V N 2.252 122.265 119.914 0.166 0.000 2.495 429 V HA 0.768 4.887 4.120 -0.002 0.000 0.298 429 V C 0.910 177.056 176.094 0.087 0.000 1.031 429 V CA -0.574 61.819 62.300 0.155 0.000 0.871 429 V CB 1.420 33.387 31.823 0.241 0.000 0.988 429 V HN 0.697 nan 8.190 nan 0.000 0.432 430 G N 2.232 111.032 108.800 0.000 0.000 3.262 430 G HA2 0.479 4.437 3.960 -0.002 0.000 0.229 430 G HA3 0.479 4.437 3.960 -0.002 0.000 0.229 430 G C -1.551 173.346 174.900 -0.005 0.000 1.280 430 G CA -0.557 44.555 45.100 0.021 0.000 0.951 430 G HN 0.434 nan 8.290 nan 0.000 0.589 431 Y N -0.298 119.929 120.300 -0.122 0.000 2.301 431 Y HA 0.365 4.914 4.550 -0.002 0.000 0.328 431 Y C 1.569 177.305 175.900 -0.272 0.000 1.242 431 Y CA -0.262 57.738 58.100 -0.166 0.000 1.323 431 Y CB 1.673 40.081 38.460 -0.087 0.000 1.266 431 Y HN 0.251 nan 8.280 nan 0.000 0.527 432 V N 5.243 124.518 119.914 -1.066 0.000 2.332 432 V HA -0.264 3.854 4.120 -0.002 0.000 0.248 432 V C -0.136 175.414 176.094 -0.906 0.000 1.055 432 V CA 1.748 63.405 62.300 -1.072 0.000 1.038 432 V CB -0.672 30.457 31.823 -1.157 0.000 0.651 432 V HN 0.653 nan 8.190 nan 0.000 0.450 433 Y N 0.947 120.695 120.300 -0.920 0.000 2.676 433 Y HA 0.725 5.274 4.550 -0.002 0.000 0.338 433 Y C 0.266 176.011 175.900 -0.257 0.000 1.057 433 Y CA -0.477 57.368 58.100 -0.425 0.000 1.314 433 Y CB -0.005 38.305 38.460 -0.250 0.000 1.164 433 Y HN 0.281 nan 8.280 nan 0.000 0.509 434 A N 1.692 124.459 122.820 -0.088 0.000 2.599 434 A HA 0.746 5.065 4.320 -0.002 0.000 0.290 434 A C -0.325 177.228 177.584 -0.051 0.000 1.101 434 A CA -0.932 51.068 52.037 -0.063 0.000 0.674 434 A CB 1.259 20.235 19.000 -0.040 0.000 1.277 434 A HN 0.565 nan 8.150 nan 0.000 0.419 435 E N -0.286 119.893 120.200 -0.035 0.000 2.789 435 E HA 0.114 4.463 4.350 -0.002 0.000 0.208 435 E C 0.444 177.040 176.600 -0.006 0.000 0.988 435 E CA -0.123 56.276 56.400 -0.001 0.000 1.092 435 E CB 0.880 30.589 29.700 0.015 0.000 1.066 435 E HN 0.651 nan 8.360 nan 0.000 0.465 436 E N 1.324 121.504 120.200 -0.034 0.000 2.028 436 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 436 E C 1.920 178.472 176.600 -0.079 0.000 0.988 436 E CA 1.628 57.994 56.400 -0.057 0.000 0.799 436 E CB -0.073 29.585 29.700 -0.069 0.000 0.755 436 E HN 0.279 nan 8.360 nan 0.000 0.447 437 A N 0.845 123.614 122.820 -0.085 0.000 1.940 437 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 437 A C 2.422 179.974 177.584 -0.052 0.000 1.176 437 A CA 2.313 54.291 52.037 -0.098 0.000 0.631 437 A CB -1.053 17.913 19.000 -0.057 0.000 0.814 437 A HN 0.388 nan 8.150 nan 0.000 0.446 438 A N -0.216 122.606 122.820 0.004 0.000 1.855 438 A HA -0.151 4.168 4.320 -0.002 0.000 0.215 438 A C 2.226 179.881 177.584 0.119 0.000 1.191 438 A CA 1.480 53.550 52.037 0.056 0.000 0.613 438 A CB -0.507 18.574 19.000 0.135 0.000 0.829 438 A HN 0.544 nan 8.150 nan 0.000 0.442 439 R N -0.844 119.713 120.500 0.095 0.000 2.103 439 R HA -0.143 4.196 4.340 -0.002 0.000 0.242 439 R C 2.316 178.647 176.300 0.051 0.000 1.142 439 R CA 1.233 57.388 56.100 0.092 0.000 0.960 439 R CB -0.689 29.620 30.300 0.015 0.000 0.858 439 R HN 0.549 nan 8.270 nan 0.000 0.439 440 G N 0.652 109.426 108.800 -0.045 0.000 2.432 440 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.219 440 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.219 440 G C 1.379 176.205 174.900 -0.124 0.000 1.135 440 G CA 0.427 45.462 45.100 -0.107 0.000 0.767 440 G HN 0.185 nan 8.290 nan 0.000 0.550 441 M N -0.828 118.690 119.600 -0.138 0.000 2.123 441 M HA 0.027 4.506 4.480 -0.002 0.000 0.263 441 M C 2.380 178.552 176.300 -0.213 0.000 1.069 441 M CA 1.225 56.397 55.300 -0.213 0.000 1.133 441 M CB -0.099 32.370 32.600 -0.217 0.000 1.356 441 M HN 0.361 nan 8.290 nan 0.000 0.415 442 Y N -1.193 119.087 120.300 -0.033 0.000 2.274 442 Y HA -0.291 4.258 4.550 -0.002 0.000 0.290 442 Y C 2.437 178.385 175.900 0.079 0.000 1.145 442 Y CA 1.840 59.919 58.100 -0.036 0.000 1.203 442 Y CB -0.655 37.721 38.460 -0.141 0.000 0.984 442 Y HN 0.455 nan 8.280 nan 0.000 0.533 443 H N -1.207 117.900 119.070 0.063 0.000 2.326 443 H HA -0.196 4.358 4.556 -0.002 0.000 0.301 443 H C 2.127 177.386 175.328 -0.114 0.000 1.081 443 H CA 2.213 58.252 56.048 -0.014 0.000 1.334 443 H CB -0.246 29.480 29.762 -0.059 0.000 1.385 443 H HN 0.335 nan 8.280 nan 0.000 0.504 444 H N -1.264 117.634 119.070 -0.287 0.000 2.495 444 H HA -0.086 4.469 4.556 -0.002 0.000 0.287 444 H C 1.916 176.912 175.328 -0.554 0.000 1.033 444 H CA 1.421 57.114 56.048 -0.591 0.000 1.307 444 H CB -0.383 28.812 29.762 -0.945 0.000 1.401 444 H HN 0.597 nan 8.280 nan 0.000 0.555 445 W N 0.295 121.269 121.300 -0.543 0.000 2.407 445 W HA -0.186 4.473 4.660 -0.002 0.000 0.305 445 W C 2.287 178.641 176.519 -0.275 0.000 1.196 445 W CA 1.552 58.743 57.345 -0.257 0.000 1.311 445 W CB -0.251 29.215 29.460 0.010 0.000 1.135 445 W HN 0.195 nan 8.180 nan 0.000 0.514 446 M N 1.364 120.878 119.600 -0.143 0.000 2.117 446 M HA -0.190 4.289 4.480 -0.002 0.000 0.262 446 M C 1.862 177.851 176.300 -0.519 0.000 1.065 446 M CA 1.944 57.016 55.300 -0.380 0.000 1.114 446 M CB -0.903 31.642 32.600 -0.092 0.000 1.361 446 M HN 0.134 nan 8.290 nan 0.000 0.408 447 R N -0.149 120.024 120.500 -0.546 0.000 2.083 447 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 447 R C 2.327 178.294 176.300 -0.554 0.000 1.137 447 R CA 2.014 57.798 56.100 -0.525 0.000 0.951 447 R CB -0.472 29.514 30.300 -0.522 0.000 0.851 447 R HN 0.493 nan 8.270 nan 0.000 0.434 448 M N -0.162 119.017 119.600 -0.702 0.000 2.202 448 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 448 M C 2.041 178.024 176.300 -0.529 0.000 1.063 448 M CA 1.402 56.341 55.300 -0.602 0.000 1.097 448 M CB -0.207 32.084 32.600 -0.514 0.000 1.382 448 M HN 0.141 nan 8.290 nan 0.000 0.413 449 M N -0.620 118.595 119.600 -0.642 0.000 2.506 449 M HA -0.008 4.471 4.480 -0.002 0.000 0.260 449 M C 1.742 177.792 176.300 -0.415 0.000 1.104 449 M CA 1.125 56.058 55.300 -0.611 0.000 1.112 449 M CB -0.565 31.447 32.600 -0.980 0.000 1.401 449 M HN 0.348 nan 8.290 nan 0.000 0.473 450 S N -1.647 113.829 115.700 -0.373 0.000 2.733 450 S HA 0.242 4.710 4.470 -0.002 0.000 0.247 450 S C 0.093 174.564 174.600 -0.214 0.000 1.043 450 S CA -0.574 57.474 58.200 -0.253 0.000 1.066 450 S CB 0.428 63.492 63.200 -0.226 0.000 1.045 450 S HN 0.383 nan 8.310 nan 0.000 0.586 451 E N 2.793 122.838 120.200 -0.258 0.000 2.593 451 E HA 0.275 4.624 4.350 -0.002 0.000 0.232 451 E C -2.302 174.145 176.600 -0.255 0.000 1.026 451 E CA -2.082 54.185 56.400 -0.221 0.000 0.772 451 E CB 1.568 31.137 29.700 -0.218 0.000 1.310 451 E HN 0.197 nan 8.360 nan 0.000 0.413 452 P HA -0.106 nan 4.420 nan 0.000 0.236 452 P C 0.134 177.325 177.300 -0.182 0.000 1.172 452 P CA 0.659 63.651 63.100 -0.180 0.000 0.759 452 P CB 0.434 32.068 31.700 -0.110 0.000 0.843 453 S N -1.341 114.252 115.700 -0.179 0.000 2.594 453 S HA 0.304 4.773 4.470 -0.002 0.000 0.296 453 S C 0.152 174.708 174.600 -0.075 0.000 1.124 453 S CA -0.711 57.434 58.200 -0.091 0.000 1.011 453 S CB 0.328 63.516 63.200 -0.020 0.000 1.016 453 S HN -0.033 nan 8.310 nan 0.000 0.485 454 W N 3.428 124.751 121.300 0.038 0.000 2.468 454 W HA -0.064 4.595 4.660 -0.002 0.000 0.262 454 W C 2.339 178.882 176.519 0.039 0.000 1.241 454 W CA 0.768 58.148 57.345 0.059 0.000 1.232 454 W CB -0.085 29.412 29.460 0.061 0.000 1.124 454 W HN 0.900 nan 8.180 nan 0.000 0.597 455 A N 0.285 123.232 122.820 0.212 0.000 1.917 455 A HA -0.302 4.017 4.320 -0.002 0.000 0.219 455 A C 2.008 179.654 177.584 0.103 0.000 1.182 455 A CA 2.878 54.992 52.037 0.128 0.000 0.633 455 A CB -1.351 17.698 19.000 0.081 0.000 0.819 455 A HN 0.348 nan 8.150 nan 0.000 0.448 456 T N -3.023 111.578 114.554 0.077 0.000 2.939 456 T HA 0.136 4.484 4.350 -0.002 0.000 0.254 456 T C 1.905 176.669 174.700 0.107 0.000 1.041 456 T CA 0.985 63.121 62.100 0.060 0.000 1.142 456 T CB -0.343 68.530 68.868 0.009 0.000 0.874 456 T HN 0.231 nan 8.240 nan 0.000 0.452 457 L N 1.235 122.525 121.223 0.111 0.000 2.095 457 L HA 0.154 4.493 4.340 -0.002 0.000 0.204 457 L C 1.349 178.543 176.870 0.540 0.000 1.080 457 L CA 0.542 55.495 54.840 0.189 0.000 0.759 457 L CB -0.328 41.616 42.059 -0.192 0.000 0.914 457 L HN 0.421 nan 8.230 nan 0.000 0.439 458 K N 1.044 121.756 120.400 0.520 0.000 2.494 458 K HA 0.041 4.360 4.320 -0.002 0.000 0.273 458 K C -2.257 174.180 176.600 -0.272 0.000 0.970 458 K CA -1.146 55.275 56.287 0.222 0.000 0.963 458 K CB -0.755 31.830 32.500 0.142 0.000 0.913 458 K HN -0.057 nan 8.250 nan 0.000 0.502 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.556 63.100 -0.906 0.000 0.800 459 P CB 0.000 31.205 31.700 -0.825 0.000 0.726