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_K 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 0.000 175.338 175.510 -0.287 0.000 1.280 18 N CA 0.000 52.904 53.050 -0.243 0.000 0.885 18 N CB 0.000 38.431 38.487 -0.093 0.000 1.341 19 W N 3.118 124.414 121.300 -0.007 0.000 2.247 19 W HA 0.230 4.890 4.660 -0.000 0.000 0.394 19 W C 0.652 177.150 176.519 -0.035 0.000 0.939 19 W CA -0.514 56.821 57.345 -0.017 0.000 1.548 19 W CB 0.205 29.655 29.460 -0.016 0.000 1.610 19 W HN 0.398 nan 8.180 nan 0.000 0.336 20 T N 0.253 114.888 114.554 0.134 0.000 2.930 20 T HA 0.054 4.404 4.350 0.000 0.000 0.306 20 T C -1.449 173.303 174.700 0.087 0.000 1.045 20 T CA -1.277 60.868 62.100 0.074 0.000 1.134 20 T CB 1.300 70.184 68.868 0.028 0.000 0.961 20 T HN 0.060 nan 8.240 nan 0.000 0.545 21 P HA -0.195 nan 4.420 nan 0.000 0.220 21 P C 1.296 178.600 177.300 0.007 0.000 1.155 21 P CA 1.375 64.469 63.100 -0.010 0.000 0.880 21 P CB 0.056 31.735 31.700 -0.035 0.000 0.790 22 E N -0.589 119.625 120.200 0.023 0.000 2.058 22 E HA -0.150 4.200 4.350 0.000 0.000 0.194 22 E C 2.165 178.800 176.600 0.059 0.000 0.997 22 E CA 1.660 58.076 56.400 0.027 0.000 0.801 22 E CB -1.111 28.601 29.700 0.021 0.000 0.746 22 E HN 0.195 nan 8.360 nan 0.000 0.450 23 A N 0.263 123.149 122.820 0.109 0.000 2.015 23 A HA -0.100 4.220 4.320 0.000 0.000 0.219 23 A C 2.176 179.900 177.584 0.233 0.000 1.163 23 A CA 0.914 53.068 52.037 0.195 0.000 0.646 23 A CB -0.499 18.655 19.000 0.255 0.000 0.806 23 A HN 0.183 nan 8.150 nan 0.000 0.448 24 I N -0.848 119.815 120.570 0.155 0.000 2.286 24 I HA -0.206 3.964 4.170 0.000 0.000 0.245 24 I C 2.589 178.691 176.117 -0.025 0.000 1.104 24 I CA 0.970 62.271 61.300 0.002 0.000 1.397 24 I CB -0.219 37.716 38.000 -0.109 0.000 1.072 24 I HN 0.246 nan 8.210 nan 0.000 0.417 25 R N 0.473 120.961 120.500 -0.019 0.000 2.152 25 R HA -0.089 4.251 4.340 0.000 0.000 0.232 25 R C 2.081 178.391 176.300 0.018 0.000 1.117 25 R CA 1.251 57.339 56.100 -0.019 0.000 0.981 25 R CB -0.530 29.759 30.300 -0.019 0.000 0.870 25 R HN 0.418 nan 8.270 nan 0.000 0.451 26 G N 0.176 108.998 108.800 0.037 0.000 2.985 26 G HA2 -0.024 3.936 3.960 0.000 0.000 0.209 26 G HA3 -0.024 3.936 3.960 0.000 0.000 0.209 26 G C 1.276 176.195 174.900 0.031 0.000 1.165 26 G CA -0.177 44.947 45.100 0.039 0.000 0.776 26 G HN 0.111 nan 8.290 nan 0.000 0.541 27 L N -0.025 121.216 121.223 0.029 0.000 2.131 27 L HA 0.116 4.456 4.340 0.000 0.000 0.206 27 L C 0.501 177.338 176.870 -0.056 0.000 1.087 27 L CA 0.427 55.259 54.840 -0.013 0.000 0.767 27 L CB -0.113 41.942 42.059 -0.006 0.000 0.917 27 L HN -0.045 nan 8.230 nan 0.000 0.441 28 V N -0.370 119.544 119.914 0.000 0.000 2.513 28 V HA 0.326 4.446 4.120 0.000 0.000 0.299 28 V C -0.956 175.153 176.094 0.025 0.000 1.035 28 V CA -0.676 61.620 62.300 -0.008 0.000 0.889 28 V CB 2.084 33.954 31.823 0.078 0.000 0.988 28 V HN -0.000 nan 8.190 nan 0.000 0.440 29 D N 2.957 123.359 120.400 0.004 0.000 2.389 29 D HA 0.234 4.874 4.640 0.000 0.000 0.256 29 D C 0.765 177.068 176.300 0.006 0.000 1.239 29 D CA -0.390 53.619 54.000 0.014 0.000 0.925 29 D CB 1.899 42.696 40.800 -0.004 0.000 1.145 29 D HN 0.722 nan 8.370 nan 0.000 0.542 30 Q N 1.729 121.539 119.800 0.017 0.000 2.378 30 Q HA 0.001 4.341 4.340 0.000 0.000 0.205 30 Q C 0.588 176.562 176.000 -0.043 0.000 0.954 30 Q CA 0.732 56.523 55.803 -0.020 0.000 0.901 30 Q CB 0.383 29.082 28.738 -0.066 0.000 0.981 30 Q HN 0.216 nan 8.270 nan 0.000 0.483 31 E N 1.894 122.072 120.200 -0.037 0.000 2.076 31 E HA -0.057 4.293 4.350 0.000 0.000 0.190 31 E C 1.599 178.186 176.600 -0.023 0.000 0.979 31 E CA 0.970 57.350 56.400 -0.033 0.000 0.807 31 E CB 0.064 29.748 29.700 -0.026 0.000 0.761 31 E HN 0.462 nan 8.360 nan 0.000 0.454 32 K N -0.291 120.098 120.400 -0.018 0.000 2.361 32 K HA 0.088 4.408 4.320 0.000 0.000 0.196 32 K C 0.672 177.260 176.600 -0.019 0.000 1.039 32 K CA 0.575 56.852 56.287 -0.016 0.000 1.001 32 K CB 0.482 32.974 32.500 -0.014 0.000 0.795 32 K HN 0.194 nan 8.250 nan 0.000 0.495 33 G N 2.324 111.111 108.800 -0.021 0.000 2.324 33 G HA2 -0.232 3.728 3.960 0.000 0.000 0.292 33 G HA3 -0.232 3.728 3.960 0.000 0.000 0.292 33 G C -0.380 174.499 174.900 -0.034 0.000 1.079 33 G CA -0.043 45.043 45.100 -0.023 0.000 1.026 33 G HN 0.130 nan 8.290 nan 0.000 0.506 34 L N -0.699 120.497 121.223 -0.046 0.000 2.381 34 L HA 0.803 5.143 4.340 0.000 0.000 0.268 34 L C 0.274 177.074 176.870 -0.116 0.000 0.997 34 L CA -1.183 53.618 54.840 -0.066 0.000 0.818 34 L CB 2.145 44.176 42.059 -0.047 0.000 1.310 34 L HN 0.099 nan 8.230 nan 0.000 0.416 35 L N 1.439 122.566 121.223 -0.159 0.000 2.385 35 L HA 0.456 4.796 4.340 0.000 0.000 0.273 35 L C -0.796 175.947 176.870 -0.213 0.000 0.990 35 L CA -0.624 54.052 54.840 -0.274 0.000 0.821 35 L CB 2.291 44.093 42.059 -0.428 0.000 1.279 35 L HN 0.502 nan 8.230 nan 0.000 0.412 36 D N 4.134 124.390 120.400 -0.239 0.000 2.325 36 D HA 0.182 4.822 4.640 0.000 0.000 0.251 36 D C -1.807 174.345 176.300 -0.246 0.000 1.196 36 D CA -1.767 52.127 54.000 -0.177 0.000 0.866 36 D CB 2.070 42.795 40.800 -0.125 0.000 1.101 36 D HN 0.208 nan 8.370 nan 0.000 0.476 37 P HA -0.057 nan 4.420 nan 0.000 0.220 37 P C 1.131 178.395 177.300 -0.060 0.000 1.148 37 P CA 0.767 63.867 63.100 -0.001 0.000 0.803 37 P CB 0.248 31.996 31.700 0.080 0.000 0.782 38 R N 0.100 120.552 120.500 -0.080 0.000 2.200 38 R HA -0.118 4.222 4.340 0.000 0.000 0.234 38 R C 2.298 178.503 176.300 -0.158 0.000 1.127 38 R CA 1.308 57.386 56.100 -0.037 0.000 0.989 38 R CB -1.132 29.200 30.300 0.054 0.000 0.869 38 R HN 0.362 nan 8.270 nan 0.000 0.459 39 I N -2.544 117.786 120.570 -0.400 0.000 2.423 39 I HA -0.267 3.903 4.170 0.000 0.000 0.254 39 I C 1.099 176.853 176.117 -0.605 0.000 1.151 39 I CA 1.565 62.497 61.300 -0.613 0.000 1.421 39 I CB -0.414 36.950 38.000 -1.060 0.000 1.079 39 I HN 0.054 nan 8.210 nan 0.000 0.431 40 Y N 0.971 121.071 120.300 -0.332 0.000 2.482 40 Y HA 0.432 4.982 4.550 0.000 0.000 0.270 40 Y C 2.279 178.119 175.900 -0.101 0.000 1.152 40 Y CA 0.190 58.095 58.100 -0.325 0.000 1.292 40 Y CB 0.190 38.432 38.460 -0.363 0.000 1.070 40 Y HN 0.263 nan 8.280 nan 0.000 0.528 41 A N -1.130 121.737 122.820 0.078 0.000 2.548 41 A HA 0.133 4.453 4.320 0.000 0.000 0.236 41 A C -0.486 177.163 177.584 0.108 0.000 1.246 41 A CA -0.232 51.867 52.037 0.103 0.000 0.993 41 A CB 0.087 19.157 19.000 0.116 0.000 1.209 41 A HN 0.182 nan 8.150 nan 0.000 0.570 42 D N -0.315 120.151 120.400 0.110 0.000 2.312 42 D HA 0.364 5.004 4.640 0.000 0.000 0.252 42 D C 1.113 177.540 176.300 0.211 0.000 1.150 42 D CA -0.049 54.057 54.000 0.177 0.000 0.870 42 D CB 1.179 42.106 40.800 0.212 0.000 1.153 42 D HN 0.149 nan 8.370 nan 0.000 0.457 43 Q N 1.689 121.617 119.800 0.215 0.000 2.046 43 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 43 Q C 1.615 177.790 176.000 0.292 0.000 0.975 43 Q CA 1.553 57.495 55.803 0.231 0.000 0.836 43 Q CB -0.043 28.796 28.738 0.168 0.000 0.896 43 Q HN 0.516 nan 8.270 nan 0.000 0.428 44 S N 0.165 116.053 115.700 0.313 0.000 2.368 44 S HA -0.127 4.343 4.470 0.000 0.000 0.225 44 S C 1.848 176.620 174.600 0.287 0.000 1.030 44 S CA 1.205 59.618 58.200 0.355 0.000 0.999 44 S CB -0.393 63.109 63.200 0.503 0.000 0.844 44 S HN 0.359 nan 8.310 nan 0.000 0.459 45 L N -0.160 121.167 121.223 0.173 0.000 2.042 45 L HA -0.165 4.175 4.340 0.000 0.000 0.210 45 L C 2.396 179.347 176.870 0.134 0.000 1.076 45 L CA 1.643 56.445 54.840 -0.062 0.000 0.749 45 L CB -0.560 41.385 42.059 -0.190 0.000 0.893 45 L HN 0.332 nan 8.230 nan 0.000 0.432 46 Y N 1.206 121.591 120.300 0.142 0.000 2.097 46 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 46 Y C 2.494 178.510 175.900 0.193 0.000 1.152 46 Y CA 1.942 60.169 58.100 0.211 0.000 1.136 46 Y CB -0.217 38.354 38.460 0.185 0.000 0.975 46 Y HN 0.191 nan 8.280 nan 0.000 0.498 47 E N -0.109 120.172 120.200 0.135 0.000 2.058 47 E HA -0.243 4.107 4.350 0.000 0.000 0.194 47 E C 2.272 178.856 176.600 -0.027 0.000 0.997 47 E CA 1.266 57.691 56.400 0.041 0.000 0.801 47 E CB -0.338 29.444 29.700 0.137 0.000 0.746 47 E HN 0.395 nan 8.360 nan 0.000 0.450 48 L N 1.284 122.513 121.223 0.010 0.000 2.013 48 L HA -0.248 4.092 4.340 0.000 0.000 0.212 48 L C 2.271 179.096 176.870 -0.075 0.000 1.073 48 L CA 1.844 56.663 54.840 -0.035 0.000 0.753 48 L CB -0.804 41.221 42.059 -0.056 0.000 0.890 48 L HN 0.252 nan 8.230 nan 0.000 0.432 49 E N -0.306 119.868 120.200 -0.044 0.000 2.085 49 E HA -0.254 4.096 4.350 0.000 0.000 0.194 49 E C 2.323 178.960 176.600 0.061 0.000 0.994 49 E CA 1.068 57.480 56.400 0.020 0.000 0.801 49 E CB -0.141 29.729 29.700 0.284 0.000 0.743 49 E HN 0.459 nan 8.360 nan 0.000 0.453 50 L N 0.744 121.959 121.223 -0.014 0.000 2.042 50 L HA -0.245 4.095 4.340 0.000 0.000 0.210 50 L C 2.701 179.597 176.870 0.043 0.000 1.076 50 L CA 1.433 56.291 54.840 0.030 0.000 0.749 50 L CB -0.450 41.527 42.059 -0.137 0.000 0.893 50 L HN 0.228 nan 8.230 nan 0.000 0.432 51 E N -0.014 120.176 120.200 -0.017 0.000 2.008 51 E HA -0.164 4.186 4.350 0.000 0.000 0.191 51 E C 2.359 178.937 176.600 -0.037 0.000 0.986 51 E CA 0.694 57.078 56.400 -0.026 0.000 0.807 51 E CB 0.177 29.852 29.700 -0.043 0.000 0.766 51 E HN 0.257 nan 8.360 nan 0.000 0.450 52 R N 0.062 120.507 120.500 -0.091 0.000 2.200 52 R HA 0.051 4.391 4.340 0.000 0.000 0.208 52 R C 2.024 178.226 176.300 -0.164 0.000 1.033 52 R CA 0.415 56.422 56.100 -0.156 0.000 1.000 52 R CB 0.259 30.422 30.300 -0.229 0.000 0.906 52 R HN 0.195 nan 8.270 nan 0.000 0.462 53 V N -0.711 119.107 119.914 -0.160 0.000 2.868 53 V HA 0.017 4.137 4.120 0.000 0.000 0.227 53 V C 1.776 177.763 176.094 -0.179 0.000 1.136 53 V CA 0.671 62.842 62.300 -0.215 0.000 1.206 53 V CB -0.582 31.000 31.823 -0.403 0.000 0.997 53 V HN -0.011 nan 8.190 nan 0.000 0.505 54 F N 1.762 121.671 119.950 -0.067 0.000 2.269 54 F HA -0.029 4.498 4.527 -0.000 0.000 0.301 54 F C 2.148 177.981 175.800 0.055 0.000 1.082 54 F CA 1.420 59.377 58.000 -0.073 0.000 1.360 54 F CB -0.478 38.433 39.000 -0.148 0.000 1.041 54 F HN 0.325 nan 8.300 nan 0.000 0.512 55 G N 0.022 108.964 108.800 0.236 0.000 3.314 55 G HA2 0.105 4.065 3.960 0.000 0.000 0.238 55 G HA3 0.105 4.065 3.960 0.000 0.000 0.238 55 G C 0.923 175.979 174.900 0.261 0.000 1.184 55 G CA -0.195 45.084 45.100 0.298 0.000 0.806 55 G HN 0.470 nan 8.290 nan 0.000 0.536 56 R N -1.553 119.065 120.500 0.196 0.000 2.471 56 R HA 0.254 4.594 4.340 0.000 0.000 0.367 56 R C -0.463 175.978 176.300 0.235 0.000 0.799 56 R CA -0.307 55.930 56.100 0.227 0.000 1.055 56 R CB -0.195 30.305 30.300 0.334 0.000 1.704 56 R HN 0.042 nan 8.270 nan 0.000 0.531 57 S N 0.661 116.438 115.700 0.128 0.000 2.651 57 S HA 0.398 4.868 4.470 0.000 0.000 0.291 57 S C -1.019 173.482 174.600 -0.165 0.000 1.141 57 S CA -0.605 57.682 58.200 0.146 0.000 1.027 57 S CB 0.774 64.122 63.200 0.247 0.000 1.043 57 S HN 0.237 nan 8.310 nan 0.000 0.530 58 W N 2.294 123.415 121.300 -0.297 0.000 2.419 58 W HA 0.470 5.130 4.660 -0.000 0.000 0.312 58 W C -0.568 176.040 176.519 0.149 0.000 1.323 58 W CA -0.294 56.914 57.345 -0.227 0.000 1.293 58 W CB 0.076 29.162 29.460 -0.623 0.000 1.324 58 W HN 0.270 nan 8.180 nan 0.000 0.512 59 L N 5.102 126.544 121.223 0.364 0.000 2.346 59 L HA 0.431 4.771 4.340 0.000 0.000 0.276 59 L C -0.242 176.705 176.870 0.127 0.000 1.006 59 L CA -1.474 53.519 54.840 0.254 0.000 0.817 59 L CB 1.213 43.328 42.059 0.093 0.000 1.272 59 L HN 0.199 nan 8.230 nan 0.000 0.421 60 L N 3.199 124.379 121.223 -0.071 0.000 2.410 60 L HA 0.178 4.518 4.340 0.000 0.000 0.273 60 L C 0.274 177.029 176.870 -0.193 0.000 1.152 60 L CA 0.674 55.246 54.840 -0.447 0.000 0.855 60 L CB 0.494 42.321 42.059 -0.386 0.000 1.129 60 L HN 0.608 nan 8.230 nan 0.000 0.463 61 L N 4.468 125.578 121.223 -0.189 0.000 2.500 61 L HA 0.500 4.840 4.340 0.000 0.000 0.219 61 L C 1.032 177.871 176.870 -0.051 0.000 1.057 61 L CA 0.524 55.317 54.840 -0.079 0.000 0.854 61 L CB 0.079 42.087 42.059 -0.085 0.000 1.078 61 L HN 0.904 nan 8.230 nan 0.000 0.480 62 G N -1.823 106.954 108.800 -0.039 0.000 2.455 62 G HA2 0.067 4.027 3.960 0.000 0.000 0.223 62 G HA3 0.067 4.027 3.960 0.000 0.000 0.223 62 G C -1.798 173.194 174.900 0.154 0.000 1.226 62 G CA -0.595 44.492 45.100 -0.022 0.000 0.948 62 G HN -0.010 nan 8.290 nan 0.000 0.478 63 H N 0.486 119.670 119.070 0.190 0.000 2.621 63 H HA 0.480 5.036 4.556 0.000 0.000 0.360 63 H C 0.912 176.218 175.328 -0.038 0.000 1.163 63 H CA -0.154 55.883 56.048 -0.018 0.000 1.194 63 H CB 2.375 31.999 29.762 -0.230 0.000 1.649 63 H HN 0.622 nan 8.280 nan 0.000 0.532 64 E N 1.016 121.062 120.200 -0.255 0.000 2.209 64 E HA -0.145 4.205 4.350 0.000 0.000 0.196 64 E C 1.524 178.166 176.600 0.070 0.000 0.993 64 E CA 1.501 57.858 56.400 -0.072 0.000 0.819 64 E CB 0.267 29.880 29.700 -0.146 0.000 0.745 64 E HN 0.565 nan 8.360 nan 0.000 0.477 65 S N -0.852 114.998 115.700 0.249 0.000 2.603 65 S HA -0.051 4.419 4.470 0.000 0.000 0.220 65 S C 1.269 175.817 174.600 -0.087 0.000 0.967 65 S CA 0.318 58.547 58.200 0.048 0.000 0.920 65 S CB -0.279 62.894 63.200 -0.044 0.000 0.773 65 S HN 0.353 nan 8.310 nan 0.000 0.529 66 H N 1.126 120.198 119.070 0.003 0.000 2.462 66 H HA 0.150 4.706 4.556 0.000 0.000 0.292 66 H C 0.782 176.068 175.328 -0.070 0.000 1.049 66 H CA 1.170 57.170 56.048 -0.080 0.000 1.334 66 H CB 0.328 30.009 29.762 -0.136 0.000 1.404 66 H HN 0.486 nan 8.280 nan 0.000 0.544 67 V N -1.567 118.391 119.914 0.072 0.000 2.405 67 V HA 0.236 4.356 4.120 0.000 0.000 0.253 67 V C -2.327 173.785 176.094 0.031 0.000 0.963 67 V CA -1.389 60.934 62.300 0.037 0.000 1.003 67 V CB 1.497 33.350 31.823 0.051 0.000 1.251 67 V HN 0.041 nan 8.190 nan 0.000 0.520 68 P HA 0.056 nan 4.420 nan 0.000 0.217 68 P C 0.350 177.660 177.300 0.018 0.000 1.154 68 P CA 1.210 64.317 63.100 0.013 0.000 0.841 68 P CB 0.612 32.312 31.700 -0.000 0.000 0.788 69 E N -0.012 120.199 120.200 0.019 0.000 2.250 69 E HA 0.219 4.569 4.350 0.000 0.000 0.265 69 E C 0.009 176.634 176.600 0.042 0.000 1.033 69 E CA -0.450 55.964 56.400 0.024 0.000 0.888 69 E CB 0.103 29.813 29.700 0.016 0.000 1.151 69 E HN -0.070 nan 8.360 nan 0.000 0.412 70 T N 0.731 115.310 114.554 0.042 0.000 2.866 70 T HA 0.257 4.607 4.350 0.000 0.000 0.293 70 T C 1.170 175.912 174.700 0.069 0.000 1.005 70 T CA 0.979 63.113 62.100 0.056 0.000 1.162 70 T CB 0.089 68.983 68.868 0.042 0.000 0.968 70 T HN 0.741 nan 8.240 nan 0.000 0.530 71 G N 3.069 111.933 108.800 0.106 0.000 2.225 71 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 71 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 71 G C -0.164 174.869 174.900 0.221 0.000 0.988 71 G CA -0.239 44.943 45.100 0.137 0.000 0.625 71 G HN 0.710 nan 8.290 nan 0.000 0.527 72 D N 1.120 121.609 120.400 0.148 0.000 2.401 72 D HA 0.512 5.152 4.640 0.000 0.000 0.254 72 D C 0.553 176.957 176.300 0.174 0.000 1.192 72 D CA 0.396 54.449 54.000 0.089 0.000 0.885 72 D CB 0.096 40.907 40.800 0.018 0.000 1.147 72 D HN 0.506 nan 8.370 nan 0.000 0.478 73 F N 1.143 121.163 119.950 0.117 0.000 2.579 73 F HA 0.740 5.267 4.527 0.000 0.000 0.324 73 F C -1.458 174.365 175.800 0.039 0.000 1.058 73 F CA -1.537 56.526 58.000 0.105 0.000 0.944 73 F CB 1.059 40.197 39.000 0.230 0.000 1.245 73 F HN 0.103 nan 8.300 nan 0.000 0.477 74 L N 2.544 123.862 121.223 0.158 0.000 2.436 74 L HA 0.835 5.175 4.340 0.000 0.000 0.268 74 L C -1.107 175.846 176.870 0.139 0.000 0.974 74 L CA -0.848 54.027 54.840 0.059 0.000 0.826 74 L CB 1.751 43.776 42.059 -0.056 0.000 1.291 74 L HN 1.019 nan 8.230 nan 0.000 0.406 75 A N 3.481 126.411 122.820 0.184 0.000 2.279 75 A HA 0.690 5.010 4.320 0.000 0.000 0.306 75 A C 0.018 177.685 177.584 0.139 0.000 1.300 75 A CA 0.243 52.335 52.037 0.092 0.000 0.925 75 A CB 0.485 19.558 19.000 0.121 0.000 1.152 75 A HN 0.834 nan 8.150 nan 0.000 0.544 76 T N 1.221 115.768 114.554 -0.012 0.000 2.550 76 T HA 0.711 5.061 4.350 0.000 0.000 0.256 76 T C -1.535 172.891 174.700 -0.457 0.000 0.866 76 T CA -0.283 61.824 62.100 0.011 0.000 1.163 76 T CB 0.538 69.483 68.868 0.128 0.000 1.460 76 T HN 0.462 nan 8.240 nan 0.000 0.498 77 Y N 0.091 120.058 120.300 -0.556 0.000 2.492 77 Y HA 0.654 5.204 4.550 0.000 0.000 0.346 77 Y C -0.318 175.389 175.900 -0.321 0.000 0.997 77 Y CA -0.847 56.883 58.100 -0.617 0.000 1.025 77 Y CB 2.243 39.935 38.460 -1.280 0.000 1.263 77 Y HN 0.430 nan 8.280 nan 0.000 0.454 78 M N 3.222 122.803 119.600 -0.032 0.000 2.023 78 M HA 0.470 4.950 4.480 0.000 0.000 0.325 78 M C 0.577 176.924 176.300 0.079 0.000 0.963 78 M CA -0.060 55.266 55.300 0.042 0.000 0.928 78 M CB 1.132 33.748 32.600 0.027 0.000 1.429 78 M HN 0.980 nan 8.290 nan 0.000 0.404 79 G N 2.484 111.238 108.800 -0.076 0.000 2.536 79 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 79 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 79 G C 0.269 175.056 174.900 -0.188 0.000 1.152 79 G CA 0.166 45.073 45.100 -0.322 0.000 0.970 79 G HN 0.719 nan 8.290 nan 0.000 0.549 80 E N 1.390 121.546 120.200 -0.073 0.000 2.501 80 E HA 0.172 4.522 4.350 0.000 0.000 0.200 80 E C -0.589 176.123 176.600 0.188 0.000 1.016 80 E CA -0.195 56.227 56.400 0.037 0.000 0.921 80 E CB 0.342 30.063 29.700 0.035 0.000 1.034 80 E HN 0.377 nan 8.360 nan 0.000 0.468 81 D N 2.971 123.467 120.400 0.160 0.000 2.280 81 D HA 0.140 4.780 4.640 0.000 0.000 0.243 81 D C -2.322 173.929 176.300 -0.082 0.000 1.129 81 D CA -1.759 52.296 54.000 0.092 0.000 0.848 81 D CB 1.493 42.384 40.800 0.152 0.000 1.107 81 D HN -0.014 nan 8.370 nan 0.000 0.471 82 P HA 0.050 nan 4.420 nan 0.000 0.276 82 P C -0.296 176.786 177.300 -0.363 0.000 1.235 82 P CA -0.409 62.247 63.100 -0.740 0.000 0.772 82 P CB 1.124 32.499 31.700 -0.542 0.000 0.871 83 V N 1.728 121.402 119.914 -0.400 0.000 2.960 83 V HA 0.676 4.796 4.120 0.000 0.000 0.315 83 V C -0.511 175.367 176.094 -0.361 0.000 1.087 83 V CA -1.110 61.023 62.300 -0.278 0.000 0.982 83 V CB 2.168 33.858 31.823 -0.222 0.000 1.039 83 V HN 0.221 nan 8.190 nan 0.000 0.437 84 V N 3.777 123.367 119.914 -0.540 0.000 2.384 84 V HA 0.519 4.639 4.120 0.000 0.000 0.287 84 V C -0.016 175.721 176.094 -0.594 0.000 1.020 84 V CA -0.355 61.577 62.300 -0.613 0.000 0.850 84 V CB 1.305 32.531 31.823 -0.995 0.000 0.987 84 V HN 1.049 nan 8.190 nan 0.000 0.436 85 M N 6.184 125.623 119.600 -0.268 0.000 2.180 85 M HA 0.800 5.281 4.480 0.000 0.000 0.350 85 M C -1.468 174.821 176.300 -0.019 0.000 1.125 85 M CA -0.425 54.779 55.300 -0.160 0.000 1.031 85 M CB 1.572 34.116 32.600 -0.092 0.000 1.623 85 M HN 0.605 nan 8.290 nan 0.000 0.451 86 V N 5.413 125.344 119.914 0.028 0.000 2.777 86 V HA 0.583 4.703 4.120 0.000 0.000 0.306 86 V C -1.340 174.850 176.094 0.160 0.000 1.112 86 V CA -0.760 61.648 62.300 0.181 0.000 0.917 86 V CB 2.187 34.210 31.823 0.334 0.000 1.018 86 V HN 1.033 nan 8.190 nan 0.000 0.426 87 R N 4.978 125.568 120.500 0.150 0.000 2.490 87 R HA 0.534 4.874 4.340 0.000 0.000 0.280 87 R C -0.065 176.311 176.300 0.126 0.000 1.077 87 R CA 0.081 56.248 56.100 0.112 0.000 1.065 87 R CB 0.847 31.195 30.300 0.081 0.000 1.003 87 R HN 0.810 nan 8.270 nan 0.000 0.470 88 Q N 2.529 122.390 119.800 0.102 0.000 2.194 88 Q HA 0.147 4.487 4.340 0.000 0.000 0.245 88 Q C 0.385 176.426 176.000 0.069 0.000 0.993 88 Q CA -0.645 55.217 55.803 0.098 0.000 0.930 88 Q CB 0.833 29.628 28.738 0.095 0.000 1.238 88 Q HN 0.662 nan 8.270 nan 0.000 0.486 89 K N 0.973 121.410 120.400 0.061 0.000 2.009 89 K HA -0.188 4.132 4.320 0.000 0.000 0.210 89 K C 0.846 177.466 176.600 0.034 0.000 1.049 89 K CA 2.085 58.398 56.287 0.042 0.000 0.929 89 K CB -0.123 32.399 32.500 0.036 0.000 0.714 89 K HN 0.665 nan 8.250 nan 0.000 0.440 90 D N 0.376 120.797 120.400 0.035 0.000 2.371 90 D HA -0.109 4.531 4.640 0.000 0.000 0.234 90 D C -0.108 176.207 176.300 0.026 0.000 1.049 90 D CA 0.550 54.567 54.000 0.027 0.000 0.907 90 D CB -0.094 40.722 40.800 0.027 0.000 0.891 90 D HN 0.327 nan 8.370 nan 0.000 0.531 91 K N -1.257 119.162 120.400 0.031 0.000 3.512 91 K HA -0.168 4.152 4.320 0.000 0.000 0.309 91 K C 0.130 176.747 176.600 0.029 0.000 1.350 91 K CA 0.880 57.183 56.287 0.027 0.000 0.960 91 K CB -1.938 30.572 32.500 0.016 0.000 1.290 91 K HN 0.477 nan 8.250 nan 0.000 0.454 92 S N 0.213 115.936 115.700 0.037 0.000 2.645 92 S HA 0.642 5.112 4.470 0.000 0.000 0.266 92 S C 0.279 174.912 174.600 0.054 0.000 1.258 92 S CA -0.886 57.338 58.200 0.040 0.000 0.990 92 S CB 1.423 64.650 63.200 0.044 0.000 0.967 92 S HN 0.240 nan 8.310 nan 0.000 0.556 93 I N 1.311 121.913 120.570 0.052 0.000 2.378 93 I HA 0.412 4.582 4.170 0.000 0.000 0.291 93 I C -0.183 175.974 176.117 0.068 0.000 0.992 93 I CA -0.693 60.642 61.300 0.058 0.000 1.154 93 I CB 1.607 39.628 38.000 0.036 0.000 1.315 93 I HN 0.496 nan 8.210 nan 0.000 0.448 94 K N 5.704 126.158 120.400 0.089 0.000 2.207 94 K HA 0.659 4.979 4.320 0.000 0.000 0.255 94 K C -1.124 175.489 176.600 0.022 0.000 0.941 94 K CA -0.745 55.607 56.287 0.109 0.000 0.825 94 K CB 2.849 35.476 32.500 0.212 0.000 1.119 94 K HN 0.240 nan 8.250 nan 0.000 0.430 95 V N 4.584 124.494 119.914 -0.007 0.000 2.443 95 V HA 0.495 4.615 4.120 0.000 0.000 0.293 95 V C -0.907 175.158 176.094 -0.048 0.000 1.021 95 V CA -0.873 61.328 62.300 -0.166 0.000 0.848 95 V CB 0.625 32.330 31.823 -0.198 0.000 0.998 95 V HN 0.683 nan 8.190 nan 0.000 0.424 96 F N 3.331 123.257 119.950 -0.038 0.000 2.603 96 F HA 0.824 5.351 4.527 0.000 0.000 0.317 96 F C -0.883 174.947 175.800 0.051 0.000 1.066 96 F CA -1.797 56.226 58.000 0.039 0.000 0.941 96 F CB 1.173 40.176 39.000 0.004 0.000 1.291 96 F HN 0.302 nan 8.300 nan 0.000 0.472 97 L N 2.714 124.192 121.223 0.425 0.000 2.525 97 L HA 0.137 4.477 4.340 0.000 0.000 0.278 97 L C 0.430 177.389 176.870 0.149 0.000 1.218 97 L CA 0.481 55.474 54.840 0.255 0.000 0.878 97 L CB -0.235 41.916 42.059 0.154 0.000 1.127 97 L HN 0.756 nan 8.230 nan 0.000 0.492 98 N N 4.953 123.646 118.700 -0.011 0.000 3.245 98 N HA 0.115 4.855 4.740 0.000 0.000 0.296 98 N C -1.083 174.407 175.510 -0.034 0.000 1.254 98 N CA 0.247 53.256 53.050 -0.068 0.000 1.190 98 N CB -0.286 38.097 38.487 -0.174 0.000 1.460 98 N HN 0.633 nan 8.380 nan 0.000 0.538 99 Q N 1.607 121.409 119.800 0.004 0.000 2.567 99 Q HA 0.106 4.446 4.340 0.000 0.000 0.233 99 Q C -1.260 174.774 176.000 0.057 0.000 0.833 99 Q CA -0.577 55.242 55.803 0.026 0.000 0.844 99 Q CB 0.636 29.389 28.738 0.026 0.000 1.423 99 Q HN 0.473 nan 8.270 nan 0.000 0.442 100 C N 4.441 123.788 119.300 0.078 0.000 2.633 100 C HA 0.226 4.686 4.460 0.000 0.000 0.415 100 C C 1.374 176.498 174.990 0.223 0.000 1.393 100 C CA 0.025 59.167 59.018 0.206 0.000 1.700 100 C CB -0.163 27.733 27.740 0.260 0.000 2.541 100 C HN 0.980 nan 8.230 nan 0.000 0.603 101 R N 2.158 122.884 120.500 0.376 0.000 2.339 101 R HA -0.058 4.282 4.340 0.000 0.000 0.199 101 R C 2.050 178.488 176.300 0.230 0.000 1.018 101 R CA 0.480 56.808 56.100 0.380 0.000 1.036 101 R CB -0.430 30.237 30.300 0.612 0.000 0.899 101 R HN 0.868 nan 8.270 nan 0.000 0.473 102 H N 0.712 119.630 119.070 -0.253 0.000 2.256 102 H HA -0.054 4.502 4.556 0.000 0.000 0.299 102 H C 0.870 176.014 175.328 -0.307 0.000 1.071 102 H CA 1.609 57.258 56.048 -0.665 0.000 1.280 102 H CB 0.467 29.276 29.762 -1.588 0.000 1.370 102 H HN -0.046 nan 8.280 nan 0.000 0.490 103 R N -1.182 119.267 120.500 -0.084 0.000 2.582 103 R HA 0.177 4.517 4.340 0.000 0.000 0.453 103 R C 0.354 176.716 176.300 0.104 0.000 0.969 103 R CA 0.726 56.823 56.100 -0.006 0.000 1.113 103 R CB 0.387 30.705 30.300 0.029 0.000 1.507 103 R HN 0.601 nan 8.270 nan 0.000 0.587 104 G N 0.434 109.291 108.800 0.094 0.000 2.194 104 G HA2 -0.322 3.638 3.960 0.000 0.000 0.236 104 G HA3 -0.322 3.638 3.960 0.000 0.000 0.236 104 G C 0.120 175.075 174.900 0.092 0.000 0.987 104 G CA 0.199 45.352 45.100 0.088 0.000 0.635 104 G HN 0.282 nan 8.290 nan 0.000 0.520 105 M N 1.448 121.129 119.600 0.135 0.000 2.252 105 M HA 0.397 4.877 4.480 0.000 0.000 0.329 105 M C 0.889 177.228 176.300 0.065 0.000 1.101 105 M CA -0.342 55.024 55.300 0.110 0.000 1.117 105 M CB 0.242 32.949 32.600 0.178 0.000 1.563 105 M HN 0.326 nan 8.290 nan 0.000 0.445 106 R N 4.113 124.632 120.500 0.032 0.000 2.421 106 R HA 0.132 4.472 4.340 0.000 0.000 0.305 106 R C 0.564 176.869 176.300 0.009 0.000 1.039 106 R CA 0.057 56.159 56.100 0.003 0.000 1.003 106 R CB 0.015 30.313 30.300 -0.004 0.000 0.959 106 R HN 0.919 nan 8.270 nan 0.000 0.427 107 I N 2.757 123.308 120.570 -0.031 0.000 2.406 107 I HA -0.111 4.059 4.170 0.000 0.000 0.249 107 I C 0.889 176.989 176.117 -0.029 0.000 1.122 107 I CA 0.510 61.790 61.300 -0.033 0.000 1.431 107 I CB 0.234 38.122 38.000 -0.187 0.000 1.087 107 I HN 0.505 nan 8.210 nan 0.000 0.424 108 C N 1.784 121.011 119.300 -0.121 0.000 2.301 108 C HA 0.399 4.859 4.460 0.000 0.000 0.323 108 C C 1.412 176.365 174.990 -0.061 0.000 1.265 108 C CA -0.602 58.319 59.018 -0.162 0.000 1.503 108 C CB 0.148 27.615 27.740 -0.455 0.000 2.195 108 C HN 0.369 nan 8.230 nan 0.000 0.477 109 R N 2.759 123.268 120.500 0.015 0.000 2.365 109 R HA 0.158 4.498 4.340 0.000 0.000 0.223 109 R C 0.925 177.283 176.300 0.097 0.000 0.899 109 R CA 0.164 56.295 56.100 0.052 0.000 1.059 109 R CB 0.406 30.738 30.300 0.053 0.000 1.086 109 R HN 0.778 nan 8.270 nan 0.000 0.522 110 S N -0.606 115.190 115.700 0.161 0.000 2.747 110 S HA 0.226 4.696 4.470 0.000 0.000 0.300 110 S C 0.261 175.027 174.600 0.276 0.000 1.121 110 S CA -0.857 57.473 58.200 0.216 0.000 0.995 110 S CB 1.840 65.200 63.200 0.268 0.000 1.113 110 S HN -0.156 nan 8.310 nan 0.000 0.547 111 D N 0.944 121.456 120.400 0.187 0.000 2.149 111 D HA 0.371 5.011 4.640 0.000 0.000 0.201 111 D C 0.630 176.998 176.300 0.112 0.000 0.972 111 D CA 1.652 55.728 54.000 0.127 0.000 0.835 111 D CB -0.063 40.746 40.800 0.015 0.000 0.966 111 D HN 0.860 nan 8.370 nan 0.000 0.476 112 A N -1.566 121.253 122.820 -0.001 0.000 2.581 112 A HA 0.630 4.950 4.320 0.000 0.000 0.294 112 A C -0.077 177.078 177.584 -0.715 0.000 1.035 112 A CA -0.080 51.670 52.037 -0.478 0.000 0.684 112 A CB 0.965 19.799 19.000 -0.276 0.000 1.282 112 A HN 0.281 nan 8.150 nan 0.000 0.417 113 G N 0.508 108.529 108.800 -1.297 0.000 2.552 113 G HA2 0.449 4.409 3.960 0.000 0.000 0.137 113 G HA3 0.449 4.409 3.960 0.000 0.000 0.137 113 G C -1.479 173.146 174.900 -0.459 0.000 1.135 113 G CA 0.243 44.971 45.100 -0.619 0.000 1.047 113 G HN 1.292 nan 8.290 nan 0.000 0.501 114 N N 0.262 118.940 118.700 -0.037 0.000 2.336 114 N HA 0.609 5.349 4.740 0.000 0.000 0.290 114 N C -0.879 174.773 175.510 0.237 0.000 1.058 114 N CA 0.167 53.286 53.050 0.116 0.000 0.865 114 N CB 2.109 40.620 38.487 0.040 0.000 1.581 114 N HN 1.027 nan 8.380 nan 0.000 0.480 115 A N 2.537 125.481 122.820 0.206 0.000 2.380 115 A HA 0.545 4.865 4.320 0.000 0.000 0.315 115 A C 0.328 177.838 177.584 -0.124 0.000 1.101 115 A CA -0.514 51.495 52.037 -0.048 0.000 0.771 115 A CB 1.444 20.157 19.000 -0.479 0.000 1.287 115 A HN 0.686 nan 8.150 nan 0.000 0.436 116 K N 0.004 120.309 120.400 -0.159 0.000 2.308 116 K HA 0.462 4.782 4.320 0.000 0.000 0.197 116 K C 0.582 177.080 176.600 -0.171 0.000 1.049 116 K CA 1.312 57.530 56.287 -0.115 0.000 0.991 116 K CB 0.551 33.015 32.500 -0.061 0.000 0.836 116 K HN 0.918 nan 8.250 nan 0.000 0.500 117 A N 0.382 123.027 122.820 -0.293 0.000 2.581 117 A HA 0.731 5.051 4.320 0.000 0.000 0.290 117 A C -1.711 175.581 177.584 -0.487 0.000 1.119 117 A CA -0.741 51.138 52.037 -0.265 0.000 0.670 117 A CB 0.664 19.622 19.000 -0.070 0.000 1.280 117 A HN 0.034 nan 8.150 nan 0.000 0.425 118 F N 0.480 120.502 119.950 0.120 0.000 2.518 118 F HA 0.609 5.136 4.527 0.000 0.000 0.323 118 F C 0.230 176.166 175.800 0.227 0.000 1.129 118 F CA -0.236 57.836 58.000 0.120 0.000 0.920 118 F CB 2.953 42.011 39.000 0.096 0.000 1.160 118 F HN 0.418 nan 8.300 nan 0.000 0.440 119 T N 1.945 116.704 114.554 0.341 0.000 2.824 119 T HA 0.192 4.542 4.350 0.000 0.000 0.282 119 T C -0.895 173.979 174.700 0.290 0.000 0.993 119 T CA -0.541 61.745 62.100 0.311 0.000 0.967 119 T CB 1.530 70.510 68.868 0.187 0.000 0.960 119 T HN 0.731 nan 8.240 nan 0.000 0.441 120 C N 3.640 123.149 119.300 0.348 0.000 2.629 120 C HA 0.250 4.710 4.460 0.000 0.000 0.410 120 C C 2.273 177.379 174.990 0.193 0.000 1.339 120 C CA 0.218 59.402 59.018 0.276 0.000 1.810 120 C CB -0.860 27.086 27.740 0.343 0.000 2.549 120 C HN 1.095 nan 8.230 nan 0.000 0.589 121 S N 4.469 120.252 115.700 0.139 0.000 2.507 121 S HA -0.130 4.340 4.470 0.000 0.000 0.235 121 S C 1.393 176.050 174.600 0.095 0.000 0.988 121 S CA 0.978 59.233 58.200 0.091 0.000 0.944 121 S CB -0.411 62.815 63.200 0.043 0.000 0.762 121 S HN 0.944 nan 8.310 nan 0.000 0.526 122 Y N 1.340 121.600 120.300 -0.067 0.000 2.201 122 Y HA 0.026 4.576 4.550 0.000 0.000 0.274 122 Y C 1.762 177.424 175.900 -0.397 0.000 1.085 122 Y CA 1.083 59.032 58.100 -0.252 0.000 1.079 122 Y CB 0.144 38.467 38.460 -0.228 0.000 1.017 122 Y HN 0.396 nan 8.280 nan 0.000 0.480 123 H N -0.768 118.290 119.070 -0.019 0.000 2.528 123 H HA 0.269 4.825 4.556 0.000 0.000 0.282 123 H C 0.914 176.264 175.328 0.036 0.000 1.097 123 H CA 0.412 56.377 56.048 -0.138 0.000 1.121 123 H CB 0.535 29.998 29.762 -0.498 0.000 1.590 123 H HN 0.626 nan 8.280 nan 0.000 0.553 124 G N 0.248 109.160 108.800 0.186 0.000 2.179 124 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 124 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 124 G C -0.313 174.765 174.900 0.297 0.000 1.010 124 G CA -0.211 45.020 45.100 0.218 0.000 0.736 124 G HN 0.284 nan 8.290 nan 0.000 0.513 125 W N 0.484 121.807 121.300 0.039 0.000 2.385 125 W HA 0.507 5.167 4.660 0.000 0.000 0.336 125 W C 0.639 177.118 176.519 -0.067 0.000 1.351 125 W CA 0.095 57.412 57.345 -0.047 0.000 1.295 125 W CB 0.166 29.630 29.460 0.006 0.000 1.239 125 W HN 0.690 nan 8.180 nan 0.000 0.565 126 A N 4.882 127.631 122.820 -0.119 0.000 2.340 126 A HA 0.844 5.164 4.320 0.000 0.000 0.331 126 A C -1.850 175.505 177.584 -0.381 0.000 1.140 126 A CA -0.516 51.469 52.037 -0.086 0.000 0.801 126 A CB 0.912 19.887 19.000 -0.042 0.000 1.234 126 A HN 0.484 nan 8.150 nan 0.000 0.469 127 Y N 0.319 120.677 120.300 0.098 0.000 2.512 127 Y HA 0.427 4.977 4.550 0.000 0.000 0.348 127 Y C -0.101 175.851 175.900 0.086 0.000 0.990 127 Y CA -1.081 57.066 58.100 0.078 0.000 1.033 127 Y CB 1.746 40.266 38.460 0.101 0.000 1.259 127 Y HN 0.856 nan 8.280 nan 0.000 0.461 128 D N 0.783 121.297 120.400 0.191 0.000 2.377 128 D HA 0.121 4.761 4.640 0.000 0.000 0.245 128 D C 1.054 177.513 176.300 0.265 0.000 1.196 128 D CA -0.519 53.568 54.000 0.145 0.000 0.962 128 D CB 0.694 41.540 40.800 0.077 0.000 1.127 128 D HN 0.624 nan 8.370 nan 0.000 0.471 129 I N -3.679 117.018 120.570 0.211 0.000 3.164 129 I HA 0.025 4.195 4.170 0.000 0.000 0.278 129 I C 1.360 177.749 176.117 0.453 0.000 1.320 129 I CA 0.792 62.322 61.300 0.383 0.000 1.422 129 I CB -0.476 37.642 38.000 0.198 0.000 1.066 129 I HN 0.340 nan 8.210 nan 0.000 0.503 130 A N 1.247 124.235 122.820 0.279 0.000 2.220 130 A HA 0.513 4.833 4.320 0.000 0.000 0.211 130 A C 1.835 179.427 177.584 0.012 0.000 1.176 130 A CA 0.462 52.627 52.037 0.212 0.000 0.834 130 A CB -0.313 18.759 19.000 0.120 0.000 0.868 130 A HN 0.825 nan 8.150 nan 0.000 0.488 131 G N -0.481 108.142 108.800 -0.296 0.000 2.149 131 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 131 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 131 G C 0.002 174.753 174.900 -0.248 0.000 1.018 131 G CA 0.533 45.057 45.100 -0.961 0.000 0.728 131 G HN 0.645 nan 8.290 nan 0.000 0.508 132 K N -0.200 120.198 120.400 -0.003 0.000 2.182 132 K HA 0.656 4.976 4.320 0.000 0.000 0.262 132 K C 0.227 176.854 176.600 0.046 0.000 0.957 132 K CA -1.163 55.147 56.287 0.039 0.000 0.842 132 K CB 0.886 33.385 32.500 -0.003 0.000 1.099 132 K HN 0.105 nan 8.250 nan 0.000 0.438 133 L N 6.440 127.627 121.223 -0.060 0.000 2.433 133 L HA 0.046 4.386 4.340 0.000 0.000 0.275 133 L C 0.514 177.213 176.870 -0.285 0.000 1.128 133 L CA 0.494 55.114 54.840 -0.367 0.000 0.875 133 L CB 0.922 42.744 42.059 -0.395 0.000 1.171 133 L HN 0.655 nan 8.230 nan 0.000 0.463 134 V N 1.671 121.416 119.914 -0.280 0.000 3.085 134 V HA 0.331 4.451 4.120 0.000 0.000 0.245 134 V C 0.685 176.656 176.094 -0.205 0.000 1.114 134 V CA 0.145 62.332 62.300 -0.187 0.000 1.108 134 V CB -0.331 31.427 31.823 -0.108 0.000 0.798 134 V HN 0.845 nan 8.190 nan 0.000 0.471 135 N N 0.048 118.591 118.700 -0.262 0.000 2.454 135 N HA 0.470 5.210 4.740 0.000 0.000 0.291 135 N C -1.957 173.361 175.510 -0.321 0.000 1.079 135 N CA -0.215 52.698 53.050 -0.228 0.000 0.893 135 N CB 2.900 41.305 38.487 -0.137 0.000 1.512 135 N HN 0.103 nan 8.380 nan 0.000 0.497 136 V N 4.699 124.406 119.914 -0.345 0.000 2.350 136 V HA 0.398 4.518 4.120 0.000 0.000 0.285 136 V C -2.141 173.885 176.094 -0.114 0.000 1.014 136 V CA -1.640 60.420 62.300 -0.399 0.000 0.831 136 V CB 1.416 32.811 31.823 -0.714 0.000 1.000 136 V HN 0.604 nan 8.190 nan 0.000 0.433 137 P HA 0.278 nan 4.420 nan 0.000 0.268 137 P C -0.040 177.421 177.300 0.268 0.000 1.204 137 P CA 0.126 63.281 63.100 0.092 0.000 0.768 137 P CB -0.002 31.826 31.700 0.214 0.000 0.842 138 F N -0.259 119.721 119.950 0.051 0.000 3.018 138 F HA -0.225 4.302 4.527 0.000 0.000 0.287 138 F C 1.597 177.469 175.800 0.120 0.000 0.813 138 F CA 0.964 59.000 58.000 0.060 0.000 1.209 138 F CB -1.956 37.069 39.000 0.041 0.000 1.321 138 F HN 0.400 nan 8.300 nan 0.000 0.477 139 E N 1.093 121.426 120.200 0.222 0.000 2.106 139 E HA -0.200 4.150 4.350 0.000 0.000 0.192 139 E C 2.396 179.152 176.600 0.261 0.000 0.984 139 E CA 1.782 58.365 56.400 0.304 0.000 0.806 139 E CB 0.036 29.764 29.700 0.047 0.000 0.750 139 E HN 0.588 nan 8.360 nan 0.000 0.458 140 K N 0.828 121.309 120.400 0.134 0.000 2.097 140 K HA -0.169 4.151 4.320 0.000 0.000 0.206 140 K C 1.805 178.463 176.600 0.097 0.000 1.049 140 K CA 1.757 58.102 56.287 0.098 0.000 0.933 140 K CB -0.732 31.796 32.500 0.048 0.000 0.717 140 K HN 0.157 nan 8.250 nan 0.000 0.442 141 E N -0.822 119.452 120.200 0.124 0.000 2.274 141 E HA 0.160 4.510 4.350 0.000 0.000 0.194 141 E C 1.751 178.354 176.600 0.005 0.000 0.996 141 E CA 1.183 57.643 56.400 0.101 0.000 0.840 141 E CB 0.330 30.161 29.700 0.219 0.000 0.772 141 E HN 0.607 nan 8.360 nan 0.000 0.491 142 A N -1.331 121.465 122.820 -0.041 0.000 2.340 142 A HA 0.334 4.654 4.320 0.000 0.000 0.213 142 A C 0.127 177.321 177.584 -0.650 0.000 1.299 142 A CA -0.216 51.611 52.037 -0.351 0.000 0.994 142 A CB 0.471 19.196 19.000 -0.459 0.000 1.132 142 A HN 0.093 nan 8.150 nan 0.000 0.519 154 D N 5.397 125.373 120.400 -0.707 0.000 2.575 154 D HA 0.310 4.950 4.640 0.000 0.000 0.250 154 D C 0.025 175.940 176.300 -0.641 0.000 1.279 154 D CA -0.354 53.349 54.000 -0.494 0.000 0.925 154 D CB 1.883 42.571 40.800 -0.186 0.000 1.261 154 D HN 0.717 nan 8.370 nan 0.000 0.567 155 K N 1.563 121.591 120.400 -0.621 0.000 2.439 155 K HA 0.017 4.337 4.320 0.000 0.000 0.197 155 K C 1.498 177.952 176.600 -0.243 0.000 1.041 155 K CA 0.594 56.597 56.287 -0.474 0.000 0.970 155 K CB 0.312 32.589 32.500 -0.372 0.000 0.773 155 K HN 0.349 nan 8.250 nan 0.000 0.479 156 A N 1.032 123.733 122.820 -0.198 0.000 2.206 156 A HA -0.083 4.237 4.320 0.000 0.000 0.211 156 A C 1.370 178.879 177.584 -0.126 0.000 1.158 156 A CA 0.940 52.899 52.037 -0.130 0.000 0.761 156 A CB -0.024 18.912 19.000 -0.107 0.000 0.801 156 A HN 0.249 nan 8.150 nan 0.000 0.473 157 E N -2.720 117.383 120.200 -0.163 0.000 2.473 157 E HA 0.040 4.390 4.350 0.000 0.000 0.204 157 E C 0.008 176.386 176.600 -0.370 0.000 0.994 157 E CA -0.100 56.145 56.400 -0.259 0.000 0.945 157 E CB 0.193 29.709 29.700 -0.307 0.000 0.990 157 E HN 0.805 nan 8.360 nan 0.000 0.493 158 W N 1.054 122.277 121.300 -0.127 0.000 2.771 158 W HA 0.355 5.015 4.660 0.000 0.000 0.412 158 W C 0.721 177.326 176.519 0.144 0.000 0.965 158 W CA -0.604 56.759 57.345 0.029 0.000 2.045 158 W CB 0.795 30.294 29.460 0.066 0.000 1.176 158 W HN -0.087 nan 8.180 nan 0.000 0.634 159 G N 2.050 110.980 108.800 0.216 0.000 2.539 159 G HA2 0.372 4.332 3.960 0.000 0.000 0.258 159 G HA3 0.372 4.332 3.960 0.000 0.000 0.258 159 G C -2.108 172.898 174.900 0.175 0.000 1.202 159 G CA -1.000 44.254 45.100 0.258 0.000 0.851 159 G HN -0.256 nan 8.290 nan 0.000 0.556 160 P HA 0.018 nan 4.420 nan 0.000 0.267 160 P C -0.018 177.334 177.300 0.087 0.000 1.200 160 P CA -0.507 62.628 63.100 0.058 0.000 0.772 160 P CB 0.794 32.477 31.700 -0.028 0.000 0.855 161 L N 2.943 124.225 121.223 0.100 0.000 2.499 161 L HA 0.008 4.348 4.340 0.000 0.000 0.273 161 L C 0.490 177.558 176.870 0.330 0.000 1.195 161 L CA 0.840 55.750 54.840 0.117 0.000 0.882 161 L CB -0.282 41.752 42.059 -0.041 0.000 1.133 161 L HN 0.279 nan 8.230 nan 0.000 0.483 162 Q N 3.897 123.877 119.800 0.301 0.000 2.222 162 Q HA 0.650 4.990 4.340 0.000 0.000 0.252 162 Q C -0.599 175.607 176.000 0.343 0.000 0.926 162 Q CA -0.431 55.560 55.803 0.313 0.000 0.899 162 Q CB 1.728 30.576 28.738 0.184 0.000 1.250 162 Q HN 0.827 nan 8.270 nan 0.000 0.441 163 A N 2.146 125.027 122.820 0.102 0.000 2.330 163 A HA 0.597 4.917 4.320 0.000 0.000 0.329 163 A C -0.376 177.151 177.584 -0.095 0.000 1.135 163 A CA -0.723 51.209 52.037 -0.175 0.000 0.817 163 A CB 0.859 19.388 19.000 -0.784 0.000 1.269 163 A HN 0.676 nan 8.150 nan 0.000 0.469 164 R N 0.115 120.533 120.500 -0.135 0.000 2.537 164 R HA 0.412 4.752 4.340 0.000 0.000 0.280 164 R C -0.912 175.439 176.300 0.086 0.000 1.058 164 R CA 0.009 56.103 56.100 -0.009 0.000 1.057 164 R CB 0.582 30.863 30.300 -0.032 0.000 0.973 164 R HN 0.405 nan 8.270 nan 0.000 0.438 165 V N 1.752 121.793 119.914 0.212 0.000 2.628 165 V HA 0.798 4.918 4.120 0.000 0.000 0.306 165 V C -0.338 175.913 176.094 0.263 0.000 1.045 165 V CA -0.726 61.715 62.300 0.235 0.000 0.905 165 V CB 1.780 33.664 31.823 0.102 0.000 0.997 165 V HN 0.949 nan 8.190 nan 0.000 0.436 166 A N 2.653 125.608 122.820 0.224 0.000 2.574 166 A HA 0.825 5.145 4.320 0.000 0.000 0.297 166 A C -0.599 177.022 177.584 0.061 0.000 1.062 166 A CA -0.527 51.510 52.037 -0.001 0.000 0.686 166 A CB 2.066 20.818 19.000 -0.413 0.000 1.285 166 A HN 0.641 nan 8.150 nan 0.000 0.403 167 T N 1.262 115.832 114.554 0.027 0.000 2.823 167 T HA 0.528 4.878 4.350 0.000 0.000 0.279 167 T C -1.421 173.336 174.700 0.095 0.000 0.998 167 T CA 0.062 62.205 62.100 0.072 0.000 0.994 167 T CB 0.799 69.660 68.868 -0.011 0.000 0.960 167 T HN 0.505 nan 8.240 nan 0.000 0.448 168 Y N 3.378 123.711 120.300 0.054 0.000 2.464 168 Y HA 0.301 4.851 4.550 0.000 0.000 0.326 168 Y C 0.383 176.284 175.900 0.002 0.000 0.969 168 Y CA -0.806 57.294 58.100 0.000 0.000 1.270 168 Y CB 0.293 38.737 38.460 -0.026 0.000 1.103 168 Y HN 0.686 nan 8.280 nan 0.000 0.491 169 K N 4.766 124.905 120.400 -0.435 0.000 3.490 169 K HA -0.285 4.035 4.320 0.000 0.000 0.273 169 K C 0.934 177.427 176.600 -0.178 0.000 0.916 169 K CA 1.018 57.101 56.287 -0.340 0.000 0.718 169 K CB -1.625 30.598 32.500 -0.461 0.000 1.477 169 K HN 1.210 nan 8.250 nan 0.000 0.452 170 G N -0.609 108.058 108.800 -0.222 0.000 2.349 170 G HA2 -0.278 3.682 3.960 0.000 0.000 0.213 170 G HA3 -0.278 3.682 3.960 0.000 0.000 0.213 170 G C 0.146 174.683 174.900 -0.604 0.000 1.044 170 G CA -0.088 44.703 45.100 -0.514 0.000 0.633 170 G HN 0.213 nan 8.290 nan 0.000 0.506 171 L N 2.000 123.115 121.223 -0.180 0.000 2.380 171 L HA 0.562 4.902 4.340 0.000 0.000 0.273 171 L C 0.374 177.232 176.870 -0.020 0.000 1.138 171 L CA -0.821 53.979 54.840 -0.066 0.000 0.832 171 L CB 1.622 43.730 42.059 0.081 0.000 1.124 171 L HN 0.002 nan 8.230 nan 0.000 0.454 172 V N 3.845 123.693 119.914 -0.109 0.000 2.318 172 V HA 0.303 4.423 4.120 0.000 0.000 0.271 172 V C -0.081 175.960 176.094 -0.087 0.000 1.030 172 V CA -0.293 61.988 62.300 -0.030 0.000 0.844 172 V CB 0.306 32.109 31.823 -0.033 0.000 1.015 172 V HN 0.359 nan 8.190 nan 0.000 0.460 173 F N 2.750 122.752 119.950 0.086 0.000 2.399 173 F HA 0.814 5.341 4.527 -0.000 0.000 0.328 173 F C 0.575 176.566 175.800 0.318 0.000 1.084 173 F CA -0.348 57.767 58.000 0.193 0.000 1.053 173 F CB 1.685 40.806 39.000 0.201 0.000 1.209 173 F HN 0.540 nan 8.300 nan 0.000 0.502 174 A N 2.204 125.264 122.820 0.401 0.000 2.498 174 A HA 0.725 5.045 4.320 0.000 0.000 0.298 174 A C -1.478 175.851 177.584 -0.425 0.000 1.075 174 A CA -0.623 51.429 52.037 0.025 0.000 0.714 174 A CB 1.800 20.667 19.000 -0.221 0.000 1.299 174 A HN 0.648 nan 8.150 nan 0.000 0.407 175 N N 0.350 118.521 118.700 -0.881 0.000 2.324 175 N HA 0.267 5.007 4.740 0.000 0.000 0.285 175 N C -0.487 174.632 175.510 -0.652 0.000 1.076 175 N CA -0.572 51.862 53.050 -1.027 0.000 0.864 175 N CB 1.172 38.480 38.487 -1.965 0.000 1.632 175 N HN 0.693 nan 8.380 nan 0.000 0.478 176 W N 0.248 121.387 121.300 -0.267 0.000 2.518 176 W HA 0.131 4.791 4.660 0.000 0.000 0.273 176 W C 0.543 176.989 176.519 -0.122 0.000 1.247 176 W CA -0.215 57.043 57.345 -0.146 0.000 1.288 176 W CB 0.361 29.773 29.460 -0.080 0.000 1.107 176 W HN 0.411 nan 8.180 nan 0.000 0.586 177 D N 0.584 121.029 120.400 0.075 0.000 2.316 177 D HA 0.038 4.678 4.640 0.000 0.000 0.245 177 D C 1.281 177.579 176.300 -0.003 0.000 1.171 177 D CA 0.001 54.058 54.000 0.096 0.000 0.856 177 D CB 1.758 42.694 40.800 0.226 0.000 1.090 177 D HN 0.005 nan 8.370 nan 0.000 0.476 178 V N 2.076 122.011 119.914 0.035 0.000 3.141 178 V HA -0.109 4.011 4.120 0.000 0.000 0.265 178 V C 1.551 177.638 176.094 -0.011 0.000 1.126 178 V CA 0.894 63.200 62.300 0.010 0.000 1.141 178 V CB -0.298 31.544 31.823 0.031 0.000 0.743 178 V HN 0.407 nan 8.190 nan 0.000 0.492 179 Q N 1.286 121.096 119.800 0.017 0.000 2.331 179 Q HA 0.349 4.689 4.340 0.000 0.000 0.203 179 Q C 1.437 177.182 176.000 -0.425 0.000 0.944 179 Q CA 0.900 56.697 55.803 -0.010 0.000 0.892 179 Q CB -0.180 28.739 28.738 0.302 0.000 0.983 179 Q HN 0.766 nan 8.270 nan 0.000 0.482 180 A N 3.168 125.648 122.820 -0.567 0.000 2.507 180 A HA 0.221 4.541 4.320 0.000 0.000 0.235 180 A C -2.035 175.168 177.584 -0.635 0.000 1.070 180 A CA -0.790 50.602 52.037 -1.075 0.000 0.768 180 A CB -0.572 18.130 19.000 -0.497 0.000 1.011 180 A HN -0.008 nan 8.150 nan 0.000 0.502 181 P HA 0.092 nan 4.420 nan 0.000 0.270 181 P C -0.379 176.960 177.300 0.065 0.000 1.223 181 P CA -0.236 62.719 63.100 -0.242 0.000 0.785 181 P CB 0.375 31.934 31.700 -0.235 0.000 0.923 182 D N 1.778 122.185 120.400 0.012 0.000 2.361 182 D HA -0.035 4.605 4.640 0.000 0.000 0.239 182 D C 1.179 177.345 176.300 -0.224 0.000 1.200 182 D CA -0.468 53.528 54.000 -0.007 0.000 0.915 182 D CB 0.684 41.445 40.800 -0.065 0.000 1.170 182 D HN 0.068 nan 8.370 nan 0.000 0.444 183 L N 0.673 121.489 121.223 -0.677 0.000 1.971 183 L HA -0.256 4.084 4.340 0.000 0.000 0.215 183 L C 2.281 178.908 176.870 -0.405 0.000 1.072 183 L CA 1.926 56.190 54.840 -0.960 0.000 0.758 183 L CB -0.916 40.468 42.059 -1.125 0.000 0.889 183 L HN 0.414 nan 8.230 nan 0.000 0.433 184 E N -1.118 118.920 120.200 -0.270 0.000 2.209 184 E HA -0.178 4.172 4.350 0.000 0.000 0.196 184 E C 2.023 178.566 176.600 -0.094 0.000 0.993 184 E CA 1.697 58.002 56.400 -0.158 0.000 0.819 184 E CB -0.701 28.953 29.700 -0.076 0.000 0.745 184 E HN 0.580 nan 8.360 nan 0.000 0.477 185 T N 0.581 115.086 114.554 -0.082 0.000 2.896 185 T HA -0.122 4.228 4.350 0.000 0.000 0.263 185 T C 1.684 176.378 174.700 -0.010 0.000 1.050 185 T CA 0.863 62.922 62.100 -0.068 0.000 1.140 185 T CB -0.413 68.387 68.868 -0.112 0.000 0.877 185 T HN 0.240 nan 8.240 nan 0.000 0.457 186 Y N 1.772 122.030 120.300 -0.071 0.000 2.224 186 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 186 Y C 1.866 177.949 175.900 0.305 0.000 1.146 186 Y CA 1.164 59.374 58.100 0.184 0.000 1.182 186 Y CB -0.359 38.212 38.460 0.185 0.000 0.983 186 Y HN 0.122 nan 8.280 nan 0.000 0.524 187 L N -0.889 120.408 121.223 0.124 0.000 2.049 187 L HA 0.096 4.436 4.340 0.000 0.000 0.203 187 L C 2.101 179.013 176.870 0.070 0.000 1.074 187 L CA 0.672 55.478 54.840 -0.057 0.000 0.749 187 L CB -1.303 40.569 42.059 -0.312 0.000 0.907 187 L HN 0.480 nan 8.230 nan 0.000 0.439 188 G N 1.523 110.350 108.800 0.046 0.000 2.583 188 G HA2 -0.435 3.525 3.960 0.000 0.000 0.292 188 G HA3 -0.435 3.525 3.960 0.000 0.000 0.292 188 G C 0.470 175.432 174.900 0.103 0.000 1.203 188 G CA 0.532 45.687 45.100 0.092 0.000 0.987 188 G HN 0.538 nan 8.290 nan 0.000 0.554 189 D N 1.362 121.876 120.400 0.191 0.000 2.378 189 D HA 0.361 5.001 4.640 0.000 0.000 0.227 189 D C 2.149 178.541 176.300 0.153 0.000 1.012 189 D CA 1.704 55.812 54.000 0.181 0.000 0.905 189 D CB -0.651 40.304 40.800 0.258 0.000 0.895 189 D HN 1.071 nan 8.370 nan 0.000 0.532 190 A N 0.453 123.441 122.820 0.280 0.000 2.168 190 A HA -0.045 4.276 4.320 0.000 0.000 0.215 190 A C 2.236 179.849 177.584 0.048 0.000 1.152 190 A CA 0.388 52.571 52.037 0.243 0.000 0.716 190 A CB -0.479 18.746 19.000 0.375 0.000 0.794 190 A HN 0.130 nan 8.150 nan 0.000 0.465 191 R N -0.171 120.300 120.500 -0.049 0.000 2.073 191 R HA -0.109 4.231 4.340 0.000 0.000 0.234 191 R C -0.738 175.550 176.300 -0.020 0.000 1.134 191 R CA 1.816 57.852 56.100 -0.106 0.000 0.952 191 R CB -1.395 28.840 30.300 -0.108 0.000 0.850 191 R HN 0.349 nan 8.270 nan 0.000 0.433 192 P HA -0.185 nan 4.420 nan 0.000 0.217 192 P C 0.519 177.615 177.300 -0.339 0.000 1.148 192 P CA 1.496 64.417 63.100 -0.298 0.000 0.828 192 P CB -0.059 31.302 31.700 -0.565 0.000 0.783 193 Y N -2.131 118.066 120.300 -0.171 0.000 2.475 193 Y HA 0.063 4.614 4.550 0.000 0.000 0.289 193 Y C 2.395 178.343 175.900 0.079 0.000 1.121 193 Y CA 0.577 58.594 58.100 -0.137 0.000 1.257 193 Y CB -0.800 37.521 38.460 -0.232 0.000 1.026 193 Y HN -0.110 nan 8.280 nan 0.000 0.555 194 M N -0.559 119.202 119.600 0.269 0.000 2.288 194 M HA -0.136 4.344 4.480 0.000 0.000 0.266 194 M C 1.074 177.521 176.300 0.245 0.000 1.072 194 M CA 1.237 56.739 55.300 0.336 0.000 1.132 194 M CB -0.122 32.652 32.600 0.289 0.000 1.386 194 M HN 0.064 nan 8.290 nan 0.000 0.432 195 D N 0.399 120.913 120.400 0.190 0.000 2.218 195 D HA -0.100 4.540 4.640 0.000 0.000 0.204 195 D C 2.043 178.393 176.300 0.082 0.000 0.976 195 D CA 1.001 55.078 54.000 0.129 0.000 0.853 195 D CB -0.245 40.613 40.800 0.097 0.000 0.939 195 D HN 0.109 nan 8.370 nan 0.000 0.481 196 V N 0.724 120.687 119.914 0.082 0.000 2.546 196 V HA -0.236 3.884 4.120 0.000 0.000 0.254 196 V C 2.151 178.403 176.094 0.262 0.000 1.076 196 V CA 1.469 63.833 62.300 0.107 0.000 1.087 196 V CB -0.321 31.578 31.823 0.127 0.000 0.674 196 V HN 0.286 nan 8.190 nan 0.000 0.470 197 M N -1.561 118.202 119.600 0.271 0.000 2.691 197 M HA 0.149 4.629 4.480 0.000 0.000 0.261 197 M C 1.719 178.118 176.300 0.164 0.000 1.227 197 M CA 1.277 56.759 55.300 0.303 0.000 1.197 197 M CB 0.332 33.065 32.600 0.222 0.000 1.294 197 M HN 0.205 nan 8.290 nan 0.000 0.508 198 L N -0.558 120.725 121.223 0.099 0.000 2.416 198 L HA 0.093 4.433 4.340 0.000 0.000 0.216 198 L C 0.584 177.459 176.870 0.009 0.000 1.098 198 L CA 0.413 55.280 54.840 0.045 0.000 0.840 198 L CB 0.062 42.140 42.059 0.031 0.000 0.981 198 L HN 0.203 nan 8.230 nan 0.000 0.462 199 D N -0.558 119.849 120.400 0.012 0.000 2.670 199 D HA 0.095 4.735 4.640 0.000 0.000 0.255 199 D C 1.603 177.885 176.300 -0.029 0.000 1.286 199 D CA 0.031 54.017 54.000 -0.023 0.000 0.830 199 D CB 0.355 41.144 40.800 -0.019 0.000 1.065 199 D HN -0.018 nan 8.370 nan 0.000 0.486 200 R N -0.767 119.719 120.500 -0.024 0.000 2.193 200 R HA 0.102 4.442 4.340 0.000 0.000 0.213 200 R C 0.614 176.881 176.300 -0.055 0.000 1.055 200 R CA 0.826 56.888 56.100 -0.063 0.000 0.995 200 R CB 0.169 30.424 30.300 -0.074 0.000 0.893 200 R HN 0.202 nan 8.270 nan 0.000 0.459 201 T N -2.404 112.134 114.554 -0.028 0.000 2.907 201 T HA 0.300 4.650 4.350 0.000 0.000 0.292 201 T C -2.221 172.460 174.700 -0.032 0.000 1.043 201 T CA -2.132 59.953 62.100 -0.024 0.000 1.003 201 T CB 2.413 71.283 68.868 0.004 0.000 1.084 201 T HN -0.250 nan 8.240 nan 0.000 0.483 202 P HA -0.047 nan 4.420 nan 0.000 0.218 202 P C 1.562 178.844 177.300 -0.031 0.000 1.148 202 P CA 1.139 64.216 63.100 -0.039 0.000 0.822 202 P CB -0.313 31.365 31.700 -0.036 0.000 0.784 203 A N -0.485 122.324 122.820 -0.018 0.000 2.015 203 A HA 0.314 4.635 4.320 0.000 0.000 0.219 203 A C 1.302 178.882 177.584 -0.007 0.000 1.163 203 A CA 1.346 53.377 52.037 -0.010 0.000 0.646 203 A CB -1.323 17.677 19.000 -0.001 0.000 0.806 203 A HN 0.439 nan 8.150 nan 0.000 0.448 204 G N -1.878 106.919 108.800 -0.006 0.000 2.757 204 G HA2 0.119 4.079 3.960 0.000 0.000 0.638 204 G HA3 0.119 4.079 3.960 0.000 0.000 0.638 204 G C 0.016 174.931 174.900 0.024 0.000 1.344 204 G CA -0.069 45.034 45.100 0.005 0.000 0.855 204 G HN 1.419 nan 8.290 nan 0.000 0.537 205 T N -2.807 111.783 114.554 0.059 0.000 2.902 205 T HA 0.755 5.105 4.350 0.000 0.000 0.280 205 T C 0.004 174.673 174.700 -0.052 0.000 0.992 205 T CA -0.072 62.042 62.100 0.023 0.000 1.015 205 T CB 2.099 70.993 68.868 0.043 0.000 1.044 205 T HN 2.016 nan 8.240 nan 0.000 0.520 206 V N 0.178 119.954 119.914 -0.231 0.000 2.876 206 V HA 0.739 4.859 4.120 0.000 0.000 0.312 206 V C -0.416 175.382 176.094 -0.494 0.000 1.085 206 V CA -0.976 61.086 62.300 -0.397 0.000 0.945 206 V CB 1.730 33.440 31.823 -0.189 0.000 1.017 206 V HN 1.417 nan 8.190 nan 0.000 0.428 207 A N 6.379 128.812 122.820 -0.645 0.000 2.366 207 A HA 0.644 4.964 4.320 0.000 0.000 0.272 207 A C -0.007 177.458 177.584 -0.199 0.000 1.135 207 A CA -0.380 51.428 52.037 -0.381 0.000 0.804 207 A CB 0.049 18.697 19.000 -0.587 0.000 1.064 207 A HN 0.819 nan 8.150 nan 0.000 0.499 208 I N 2.227 122.759 120.570 -0.063 0.000 2.752 208 I HA 0.070 4.240 4.170 0.000 0.000 0.287 208 I C 1.520 177.647 176.117 0.017 0.000 1.188 208 I CA 0.280 61.573 61.300 -0.012 0.000 1.427 208 I CB 0.489 38.513 38.000 0.039 0.000 1.365 208 I HN 0.785 nan 8.210 nan 0.000 0.585 209 G N 4.018 112.821 108.800 0.005 0.000 2.414 209 G HA2 0.422 4.382 3.960 0.000 0.000 0.236 209 G HA3 0.422 4.382 3.960 0.000 0.000 0.236 209 G C 0.242 175.176 174.900 0.055 0.000 1.293 209 G CA 0.418 45.531 45.100 0.022 0.000 0.869 209 G HN 1.182 nan 8.290 nan 0.000 0.556 210 G N 0.207 109.043 108.800 0.059 0.000 2.784 210 G HA2 0.182 4.142 3.960 0.000 0.000 0.686 210 G HA3 0.182 4.142 3.960 0.000 0.000 0.686 210 G C -0.603 174.353 174.900 0.092 0.000 1.156 210 G CA -0.125 45.008 45.100 0.055 0.000 0.757 210 G HN 1.046 nan 8.290 nan 0.000 0.642 211 M N 2.103 121.722 119.600 0.032 0.000 2.067 211 M HA 0.354 4.834 4.480 0.000 0.000 0.286 211 M C 0.305 176.616 176.300 0.019 0.000 0.922 211 M CA -0.645 54.685 55.300 0.051 0.000 0.937 211 M CB 1.226 33.777 32.600 -0.083 0.000 1.550 211 M HN 0.693 nan 8.290 nan 0.000 0.433 212 Q N 3.649 123.535 119.800 0.143 0.000 2.330 212 Q HA 0.195 4.535 4.340 0.000 0.000 0.279 212 Q C -1.001 175.096 176.000 0.162 0.000 1.024 212 Q CA 0.654 56.580 55.803 0.205 0.000 0.900 212 Q CB 0.826 29.792 28.738 0.380 0.000 1.221 212 Q HN 0.472 nan 8.270 nan 0.000 0.396 213 K N 2.448 122.929 120.400 0.136 0.000 2.482 213 K HA 0.579 4.899 4.320 0.000 0.000 0.251 213 K C -1.455 175.344 176.600 0.333 0.000 0.936 213 K CA -0.653 55.637 56.287 0.005 0.000 0.791 213 K CB 1.564 33.809 32.500 -0.426 0.000 1.213 213 K HN 0.645 nan 8.250 nan 0.000 0.428 214 W N -0.239 121.145 121.300 0.140 0.000 3.066 214 W HA 0.588 5.248 4.660 -0.000 0.000 0.330 214 W C -2.017 174.630 176.519 0.213 0.000 1.253 214 W CA -1.030 56.407 57.345 0.154 0.000 1.187 214 W CB 0.445 29.987 29.460 0.136 0.000 1.434 214 W HN 0.110 nan 8.180 nan 0.000 0.572 215 V N 3.337 123.457 119.914 0.342 0.000 2.370 215 V HA 0.445 4.565 4.120 0.000 0.000 0.283 215 V C -0.097 176.158 176.094 0.268 0.000 1.023 215 V CA -0.774 61.655 62.300 0.215 0.000 0.857 215 V CB 0.872 32.804 31.823 0.180 0.000 0.985 215 V HN 0.496 nan 8.190 nan 0.000 0.443 216 I N 7.228 127.924 120.570 0.209 0.000 2.378 216 I HA 0.383 4.553 4.170 0.000 0.000 0.291 216 I C -2.129 174.097 176.117 0.182 0.000 0.992 216 I CA -2.069 59.384 61.300 0.255 0.000 1.154 216 I CB 2.613 40.827 38.000 0.357 0.000 1.315 216 I HN 0.417 nan 8.210 nan 0.000 0.448 217 P HA 0.086 nan 4.420 nan 0.000 0.230 217 P C -0.587 176.780 177.300 0.112 0.000 1.791 217 P CA -0.096 63.070 63.100 0.110 0.000 1.020 217 P CB -0.412 31.340 31.700 0.087 0.000 1.977 218 C N -0.524 118.854 119.300 0.130 0.000 3.171 218 C HA 0.516 4.976 4.460 0.000 0.000 0.308 218 C C 0.087 175.146 174.990 0.115 0.000 1.334 218 C CA -1.302 57.795 59.018 0.131 0.000 1.473 218 C CB 1.109 28.944 27.740 0.160 0.000 1.866 218 C HN 0.296 nan 8.230 nan 0.000 0.465 219 N N 1.523 120.318 118.700 0.159 0.000 2.492 219 N HA 0.033 4.773 4.740 0.000 0.000 0.260 219 N C 1.215 176.643 175.510 -0.137 0.000 1.215 219 N CA 0.296 53.351 53.050 0.009 0.000 0.923 219 N CB 0.637 39.038 38.487 -0.144 0.000 1.092 219 N HN 1.014 nan 8.380 nan 0.000 0.448 220 W N 4.803 126.046 121.300 -0.094 0.000 2.392 220 W HA -0.093 4.567 4.660 0.000 0.000 0.279 220 W C 0.754 177.052 176.519 -0.369 0.000 1.225 220 W CA 0.322 57.544 57.345 -0.205 0.000 1.233 220 W CB -0.430 29.058 29.460 0.047 0.000 1.122 220 W HN 0.511 nan 8.180 nan 0.000 0.561 221 K N 0.285 120.024 120.400 -1.102 0.000 2.211 221 K HA -0.088 4.232 4.320 0.000 0.000 0.203 221 K C 1.878 178.062 176.600 -0.694 0.000 1.050 221 K CA 1.494 57.123 56.287 -1.097 0.000 0.945 221 K CB -0.629 31.135 32.500 -1.226 0.000 0.732 221 K HN 0.121 nan 8.250 nan 0.000 0.451 222 F N 0.952 120.519 119.950 -0.639 0.000 2.186 222 F HA -0.176 4.351 4.527 0.000 0.000 0.299 222 F C 2.545 177.665 175.800 -1.133 0.000 1.090 222 F CA 0.832 58.345 58.000 -0.812 0.000 1.307 222 F CB -0.197 38.221 39.000 -0.970 0.000 1.019 222 F HN 0.039 nan 8.300 nan 0.000 0.489 223 A N 0.067 122.092 122.820 -1.324 0.000 1.872 223 A HA 0.014 4.334 4.320 0.000 0.000 0.214 223 A C 2.351 179.378 177.584 -0.929 0.000 1.187 223 A CA 1.367 52.326 52.037 -1.797 0.000 0.614 223 A CB -1.219 16.102 19.000 -2.799 0.000 0.826 223 A HN 0.279 nan 8.150 nan 0.000 0.442 224 A N -0.306 122.087 122.820 -0.713 0.000 1.883 224 A HA -0.223 4.097 4.320 0.000 0.000 0.217 224 A C 2.037 179.617 177.584 -0.006 0.000 1.186 224 A CA 1.837 53.817 52.037 -0.096 0.000 0.624 224 A CB -0.673 18.397 19.000 0.117 0.000 0.822 224 A HN 0.618 nan 8.150 nan 0.000 0.444 225 E N -0.712 119.395 120.200 -0.156 0.000 2.097 225 E HA -0.293 4.057 4.350 0.000 0.000 0.196 225 E C 2.230 178.834 176.600 0.006 0.000 1.000 225 E CA 1.592 57.933 56.400 -0.098 0.000 0.804 225 E CB -0.151 29.498 29.700 -0.085 0.000 0.740 225 E HN 0.766 nan 8.360 nan 0.000 0.454 226 Q N -0.911 118.912 119.800 0.039 0.000 2.119 226 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 226 Q C 1.745 177.744 176.000 -0.002 0.000 0.972 226 Q CA 1.156 56.997 55.803 0.064 0.000 0.847 226 Q CB 0.029 28.881 28.738 0.190 0.000 0.903 226 Q HN 0.269 nan 8.270 nan 0.000 0.433 227 F N -1.119 118.844 119.950 0.022 0.000 2.569 227 F HA -0.064 4.463 4.527 0.000 0.000 0.295 227 F C 2.409 178.271 175.800 0.104 0.000 1.115 227 F CA 0.316 58.359 58.000 0.072 0.000 1.450 227 F CB -0.477 38.660 39.000 0.229 0.000 1.107 227 F HN 0.263 nan 8.300 nan 0.000 0.563 228 C N -1.537 117.910 119.300 0.246 0.000 2.466 228 C HA -0.021 4.439 4.460 0.000 0.000 0.278 228 C C 2.599 177.690 174.990 0.169 0.000 1.288 228 C CA 1.683 60.815 59.018 0.190 0.000 1.722 228 C CB -0.732 27.071 27.740 0.106 0.000 2.017 228 C HN 0.424 nan 8.230 nan 0.000 0.488 229 S N -1.711 114.008 115.700 0.032 0.000 2.700 229 S HA 0.168 4.638 4.470 0.000 0.000 0.272 229 S C -0.478 174.093 174.600 -0.048 0.000 1.052 229 S CA -0.061 58.165 58.200 0.044 0.000 1.317 229 S CB -0.283 62.924 63.200 0.013 0.000 1.212 229 S HN 0.648 nan 8.310 nan 0.000 0.675 230 D N 1.839 122.085 120.400 -0.257 0.000 2.485 230 D HA 0.337 4.977 4.640 0.000 0.000 0.229 230 D C 0.391 176.670 176.300 -0.035 0.000 1.101 230 D CA -0.281 53.696 54.000 -0.040 0.000 0.906 230 D CB 1.211 42.058 40.800 0.077 0.000 1.019 230 D HN 0.250 nan 8.370 nan 0.000 0.516 231 M N 3.652 123.310 119.600 0.096 0.000 2.510 231 M HA 0.108 4.588 4.480 0.000 0.000 0.256 231 M C 1.164 177.698 176.300 0.390 0.000 1.132 231 M CA 0.482 55.876 55.300 0.157 0.000 1.105 231 M CB -0.211 32.353 32.600 -0.059 0.000 1.375 231 M HN 0.480 nan 8.290 nan 0.000 0.477 232 Y N 0.391 120.881 120.300 0.317 0.000 2.151 232 Y HA -0.399 4.151 4.550 -0.000 0.000 0.284 232 Y C 2.653 178.607 175.900 0.090 0.000 1.166 232 Y CA 2.085 60.320 58.100 0.225 0.000 1.163 232 Y CB -0.245 38.312 38.460 0.160 0.000 0.974 232 Y HN 0.546 nan 8.280 nan 0.000 0.511 233 H N -0.779 118.327 119.070 0.060 0.000 2.353 233 H HA -0.133 4.423 4.556 0.000 0.000 0.300 233 H C 2.063 177.389 175.328 -0.002 0.000 1.090 233 H CA 1.409 57.411 56.048 -0.077 0.000 1.327 233 H CB -0.818 28.913 29.762 -0.051 0.000 1.383 233 H HN 0.413 nan 8.280 nan 0.000 0.508 234 A N 1.099 123.505 122.820 -0.689 0.000 1.929 234 A HA 0.069 4.389 4.320 0.000 0.000 0.216 234 A C 2.662 180.288 177.584 0.069 0.000 1.176 234 A CA 1.083 53.002 52.037 -0.196 0.000 0.628 234 A CB -0.955 17.976 19.000 -0.115 0.000 0.816 234 A HN 0.602 nan 8.150 nan 0.000 0.444 235 G N -1.239 107.642 108.800 0.136 0.000 3.088 235 G HA2 0.284 4.244 3.960 0.000 0.000 0.212 235 G HA3 0.284 4.244 3.960 0.000 0.000 0.212 235 G C 0.929 175.792 174.900 -0.062 0.000 1.173 235 G CA 1.386 46.575 45.100 0.148 0.000 0.779 235 G HN 0.648 nan 8.290 nan 0.000 0.540 236 T N -3.156 111.322 114.554 -0.126 0.000 2.206 236 T HA 0.178 4.528 4.350 0.000 0.000 0.168 236 T C 2.003 176.619 174.700 -0.139 0.000 0.753 236 T CA 1.227 63.216 62.100 -0.185 0.000 1.041 236 T CB 0.219 68.873 68.868 -0.355 0.000 2.919 236 T HN 0.031 nan 8.240 nan 0.000 0.392 237 T N -1.112 113.338 114.554 -0.172 0.000 3.023 237 T HA 0.162 4.512 4.350 0.000 0.000 0.249 237 T C 1.986 176.591 174.700 -0.158 0.000 1.050 237 T CA 0.870 62.884 62.100 -0.144 0.000 1.088 237 T CB -0.931 67.850 68.868 -0.144 0.000 0.946 237 T HN 0.406 nan 8.240 nan 0.000 0.480 238 T N 1.454 115.885 114.554 -0.205 0.000 2.833 238 T HA -0.085 4.265 4.350 0.000 0.000 0.269 238 T C 0.973 175.436 174.700 -0.395 0.000 1.054 238 T CA 1.171 63.077 62.100 -0.323 0.000 1.135 238 T CB -0.268 68.386 68.868 -0.356 0.000 0.869 238 T HN 0.512 nan 8.240 nan 0.000 0.466 239 H N -0.332 118.684 119.070 -0.091 0.000 2.662 239 H HA 0.391 4.947 4.556 -0.000 0.000 0.268 239 H C 1.583 176.766 175.328 -0.241 0.000 1.152 239 H CA -0.340 55.583 56.048 -0.209 0.000 1.072 239 H CB -0.092 29.603 29.762 -0.111 0.000 1.660 239 H HN 0.270 nan 8.280 nan 0.000 0.584 240 L N 0.704 121.883 121.223 -0.074 0.000 1.997 240 L HA -0.251 4.089 4.340 0.000 0.000 0.216 240 L C 2.490 179.289 176.870 -0.118 0.000 1.074 240 L CA 2.184 56.976 54.840 -0.081 0.000 0.763 240 L CB -0.490 41.524 42.059 -0.076 0.000 0.890 240 L HN 0.257 nan 8.230 nan 0.000 0.434 241 S N -0.641 114.974 115.700 -0.142 0.000 2.436 241 S HA -0.030 4.441 4.470 0.000 0.000 0.228 241 S C 2.047 176.511 174.600 -0.226 0.000 1.014 241 S CA 0.566 58.677 58.200 -0.148 0.000 0.950 241 S CB -0.681 62.446 63.200 -0.122 0.000 0.784 241 S HN 0.422 nan 8.310 nan 0.000 0.504 242 G N 1.968 110.524 108.800 -0.405 0.000 2.408 242 G HA2 -0.008 3.952 3.960 0.000 0.000 0.217 242 G HA3 -0.008 3.952 3.960 0.000 0.000 0.217 242 G C 1.366 175.927 174.900 -0.565 0.000 1.150 242 G CA 0.800 45.434 45.100 -0.777 0.000 0.776 242 G HN 0.543 nan 8.290 nan 0.000 0.542 243 I N -0.095 120.259 120.570 -0.360 0.000 2.179 243 I HA -0.115 4.055 4.170 0.000 0.000 0.242 243 I C 2.569 178.670 176.117 -0.026 0.000 1.088 243 I CA 0.497 61.774 61.300 -0.038 0.000 1.357 243 I CB -0.184 37.827 38.000 0.018 0.000 1.051 243 I HN 0.131 nan 8.210 nan 0.000 0.409 244 L N 1.134 122.319 121.223 -0.064 0.000 2.081 244 L HA -0.229 4.111 4.340 0.000 0.000 0.212 244 L C 2.573 179.421 176.870 -0.036 0.000 1.080 244 L CA 2.121 56.934 54.840 -0.044 0.000 0.754 244 L CB -0.769 41.256 42.059 -0.057 0.000 0.893 244 L HN 0.238 nan 8.230 nan 0.000 0.433 245 A N -0.971 121.815 122.820 -0.056 0.000 1.986 245 A HA -0.131 4.189 4.320 0.000 0.000 0.220 245 A C 2.118 179.704 177.584 0.003 0.000 1.171 245 A CA 1.687 53.702 52.037 -0.036 0.000 0.640 245 A CB -1.239 17.725 19.000 -0.059 0.000 0.811 245 A HN 0.531 nan 8.150 nan 0.000 0.451 246 G N -0.956 107.862 108.800 0.030 0.000 3.233 246 G HA2 0.431 4.391 3.960 0.000 0.000 0.234 246 G HA3 0.431 4.391 3.960 0.000 0.000 0.234 246 G C 0.491 175.416 174.900 0.042 0.000 1.137 246 G CA 0.380 45.516 45.100 0.060 0.000 0.763 246 G HN 0.673 nan 8.290 nan 0.000 0.549 247 I N -2.521 118.064 120.570 0.024 0.000 2.648 247 I HA 0.627 4.797 4.170 0.000 0.000 0.304 247 I C -2.578 173.545 176.117 0.010 0.000 1.009 247 I CA -2.911 58.399 61.300 0.017 0.000 1.114 247 I CB 1.613 39.620 38.000 0.013 0.000 1.293 247 I HN -0.286 nan 8.210 nan 0.000 0.449 248 P HA 0.084 nan 4.420 nan 0.000 0.266 248 P C -2.110 175.191 177.300 0.001 0.000 1.186 248 P CA -0.537 62.566 63.100 0.006 0.000 0.767 248 P CB -0.176 31.528 31.700 0.006 0.000 0.820 249 P HA -0.212 nan 4.420 nan 0.000 0.216 249 P C 0.938 178.235 177.300 -0.005 0.000 1.154 249 P CA 1.594 64.691 63.100 -0.005 0.000 0.865 249 P CB 0.054 31.751 31.700 -0.005 0.000 0.789 250 E N -1.706 118.492 120.200 -0.003 0.000 2.285 250 E HA 0.016 4.366 4.350 0.000 0.000 0.194 250 E C 1.008 177.606 176.600 -0.003 0.000 0.997 250 E CA 0.618 57.017 56.400 -0.003 0.000 0.845 250 E CB -0.476 29.223 29.700 -0.001 0.000 0.782 250 E HN 0.315 nan 8.360 nan 0.000 0.491 251 M N 0.857 120.455 119.600 -0.002 0.000 2.368 251 M HA 0.229 4.709 4.480 0.000 0.000 0.311 251 M C -0.308 175.988 176.300 -0.006 0.000 1.168 251 M CA -0.606 54.693 55.300 -0.003 0.000 1.044 251 M CB 1.017 33.617 32.600 0.000 0.000 1.506 251 M HN -0.064 nan 8.290 nan 0.000 0.475 252 D N -0.378 120.018 120.400 -0.007 0.000 2.798 252 D HA 0.268 4.908 4.640 0.000 0.000 0.308 252 D C 0.167 176.461 176.300 -0.010 0.000 1.187 252 D CA -0.712 53.281 54.000 -0.011 0.000 1.033 252 D CB 0.281 41.072 40.800 -0.015 0.000 1.445 252 D HN 0.522 nan 8.370 nan 0.000 0.550 253 L N 0.243 121.457 121.223 -0.015 0.000 2.447 253 L HA -0.082 4.258 4.340 0.000 0.000 0.225 253 L C 2.130 178.994 176.870 -0.010 0.000 1.148 253 L CA 1.399 56.231 54.840 -0.014 0.000 0.808 253 L CB -0.620 41.426 42.059 -0.021 0.000 0.928 253 L HN 0.515 nan 8.230 nan 0.000 0.448 254 S N -0.875 114.820 115.700 -0.009 0.000 2.481 254 S HA -0.159 4.311 4.470 0.000 0.000 0.231 254 S C 1.740 176.338 174.600 -0.003 0.000 0.996 254 S CA 0.599 58.795 58.200 -0.007 0.000 0.942 254 S CB 0.045 63.241 63.200 -0.007 0.000 0.768 254 S HN 0.412 nan 8.310 nan 0.000 0.520 255 Q N 0.813 120.612 119.800 -0.002 0.000 2.319 255 Q HA 0.515 4.855 4.340 0.000 0.000 0.202 255 Q C 0.322 176.323 176.000 0.002 0.000 0.896 255 Q CA 0.516 56.319 55.803 0.001 0.000 0.942 255 Q CB 0.704 29.443 28.738 0.002 0.000 1.083 255 Q HN 0.650 nan 8.270 nan 0.000 0.510 256 A N 1.051 123.872 122.820 0.001 0.000 2.280 256 A HA 0.351 4.671 4.320 0.000 0.000 0.320 256 A C -0.652 176.933 177.584 0.001 0.000 1.366 256 A CA -0.476 51.563 52.037 0.003 0.000 0.938 256 A CB 0.288 19.291 19.000 0.006 0.000 1.157 256 A HN 0.194 nan 8.150 nan 0.000 0.536 257 Q N 2.832 122.631 119.800 -0.002 0.000 2.286 257 Q HA 0.436 4.776 4.340 0.000 0.000 0.257 257 Q C -0.763 175.229 176.000 -0.013 0.000 0.941 257 Q CA -0.323 55.477 55.803 -0.004 0.000 0.912 257 Q CB 0.474 29.210 28.738 -0.003 0.000 1.192 257 Q HN 0.695 nan 8.270 nan 0.000 0.410 258 I N 7.265 127.834 120.570 -0.003 0.000 2.587 258 I HA 0.088 4.258 4.170 0.000 0.000 0.284 258 I C -1.896 174.214 176.117 -0.012 0.000 1.134 258 I CA -1.748 59.554 61.300 0.004 0.000 1.410 258 I CB 0.371 38.383 38.000 0.021 0.000 1.392 258 I HN 0.546 nan 8.210 nan 0.000 0.545 259 P HA 0.103 nan 4.420 nan 0.000 0.271 259 P C 0.344 177.660 177.300 0.028 0.000 1.216 259 P CA -0.088 62.850 63.100 -0.269 0.000 0.771 259 P CB 0.697 31.784 31.700 -1.022 0.000 0.864 260 T N -1.515 113.105 114.554 0.110 0.000 3.046 260 T HA 0.204 4.554 4.350 0.000 0.000 0.270 260 T C 0.301 175.210 174.700 0.348 0.000 0.920 260 T CA -0.250 62.062 62.100 0.353 0.000 0.874 260 T CB 0.017 69.076 68.868 0.319 0.000 1.214 260 T HN 0.130 nan 8.240 nan 0.000 0.536 261 K N 1.634 122.170 120.400 0.227 0.000 2.234 261 K HA 0.683 5.003 4.320 0.000 0.000 0.277 261 K C 0.057 176.786 176.600 0.215 0.000 1.038 261 K CA -0.317 56.117 56.287 0.245 0.000 0.888 261 K CB 1.425 34.041 32.500 0.194 0.000 1.091 261 K HN 0.457 nan 8.250 nan 0.000 0.467 262 G N 1.924 110.781 108.800 0.095 0.000 2.322 262 G HA2 0.176 4.136 3.960 0.000 0.000 0.295 262 G HA3 0.176 4.136 3.960 0.000 0.000 0.295 262 G C -1.732 172.886 174.900 -0.470 0.000 1.369 262 G CA -0.763 44.214 45.100 -0.204 0.000 0.821 262 G HN 0.493 nan 8.290 nan 0.000 0.536 263 N N -0.553 117.502 118.700 -1.076 0.000 2.647 263 N HA 0.560 5.300 4.740 0.000 0.000 0.266 263 N C -1.355 173.141 175.510 -1.691 0.000 1.373 263 N CA -0.586 51.740 53.050 -1.207 0.000 0.807 263 N CB 2.634 40.492 38.487 -1.049 0.000 1.513 263 N HN 0.683 nan 8.380 nan 0.000 0.505 264 Q N 0.782 119.931 119.800 -1.084 0.000 2.331 264 Q HA 0.439 4.779 4.340 0.000 0.000 0.272 264 Q C -1.856 173.921 176.000 -0.371 0.000 1.062 264 Q CA -0.664 54.682 55.803 -0.762 0.000 0.806 264 Q CB 2.035 30.515 28.738 -0.431 0.000 1.312 264 Q HN 0.547 nan 8.270 nan 0.000 0.431 265 F N 3.247 122.992 119.950 -0.342 0.000 2.458 265 F HA 0.589 5.115 4.527 -0.000 0.000 0.336 265 F C -1.218 174.503 175.800 -0.132 0.000 1.114 265 F CA -0.768 57.113 58.000 -0.199 0.000 0.987 265 F CB 1.313 40.051 39.000 -0.437 0.000 1.130 265 F HN 0.525 nan 8.300 nan 0.000 0.458 266 R N 5.228 125.245 120.500 -0.806 0.000 2.343 266 R HA 0.727 5.067 4.340 0.000 0.000 0.320 266 R C -0.707 174.920 176.300 -1.122 0.000 0.956 266 R CA -0.741 54.849 56.100 -0.850 0.000 0.836 266 R CB 1.195 31.269 30.300 -0.376 0.000 1.151 266 R HN 0.965 nan 8.270 nan 0.000 0.450 267 A N 3.337 125.506 122.820 -1.087 0.000 2.520 267 A HA 0.249 4.569 4.320 0.000 0.000 0.235 267 A C 1.256 178.762 177.584 -0.131 0.000 1.065 267 A CA 0.603 52.398 52.037 -0.402 0.000 0.764 267 A CB 0.401 19.374 19.000 -0.045 0.000 1.002 267 A HN 1.028 nan 8.150 nan 0.000 0.502 268 A N 1.573 124.461 122.820 0.113 0.000 1.933 268 A HA 0.066 4.386 4.320 0.000 0.000 0.218 268 A C 0.638 178.312 177.584 0.149 0.000 1.175 268 A CA 1.560 53.675 52.037 0.131 0.000 0.628 268 A CB -0.237 18.880 19.000 0.195 0.000 0.814 268 A HN 1.172 nan 8.150 nan 0.000 0.444 269 W N -2.978 118.280 121.300 -0.069 0.000 3.138 269 W HA 0.467 5.127 4.660 0.000 0.000 0.331 269 W C 0.496 176.781 176.519 -0.389 0.000 1.166 269 W CA 0.218 57.469 57.345 -0.157 0.000 1.212 269 W CB 1.427 30.844 29.460 -0.072 0.000 1.399 269 W HN 0.716 nan 8.180 nan 0.000 0.514 270 G N 1.578 109.437 108.800 -1.569 0.000 2.428 270 G HA2 0.171 4.131 3.960 0.000 0.000 0.199 270 G HA3 0.171 4.131 3.960 0.000 0.000 0.199 270 G C 0.987 174.655 174.900 -2.055 0.000 1.005 270 G CA 0.585 44.359 45.100 -2.210 0.000 0.671 270 G HN 2.129 nan 8.290 nan 0.000 0.485 271 G N -0.268 107.792 108.800 -1.233 0.000 2.175 271 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 271 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 271 G C 0.288 174.939 174.900 -0.414 0.000 0.982 271 G CA 0.828 45.469 45.100 -0.766 0.000 0.641 271 G HN 1.355 nan 8.290 nan 0.000 0.527 272 H N 0.674 119.633 119.070 -0.186 0.000 2.757 272 H HA 0.551 5.107 4.556 0.000 0.000 0.370 272 H C 0.824 176.073 175.328 -0.132 0.000 1.172 272 H CA 0.762 56.798 56.048 -0.020 0.000 1.426 272 H CB 1.186 30.999 29.762 0.085 0.000 1.438 272 H HN 0.966 nan 8.280 nan 0.000 0.612 273 G N -0.598 108.272 108.800 0.117 0.000 2.702 273 G HA2 0.402 4.362 3.960 0.000 0.000 0.296 273 G HA3 0.402 4.362 3.960 0.000 0.000 0.296 273 G C -1.328 173.670 174.900 0.163 0.000 1.463 273 G CA -0.427 44.658 45.100 -0.025 0.000 0.890 273 G HN 0.639 nan 8.290 nan 0.000 0.534 274 S N -1.023 114.788 115.700 0.184 0.000 2.564 274 S HA 0.918 5.388 4.470 0.000 0.000 0.274 274 S C -0.070 174.496 174.600 -0.056 0.000 1.124 274 S CA 0.172 58.441 58.200 0.114 0.000 0.869 274 S CB 1.825 65.107 63.200 0.136 0.000 1.105 274 S HN 1.822 nan 8.310 nan 0.000 0.472 275 G N 1.247 109.726 108.800 -0.535 0.000 2.619 275 G HA2 0.801 4.761 3.960 0.000 0.000 0.296 275 G HA3 0.801 4.761 3.960 0.000 0.000 0.296 275 G C -1.817 172.728 174.900 -0.592 0.000 1.334 275 G CA -0.669 43.955 45.100 -0.794 0.000 0.934 275 G HN 1.011 nan 8.290 nan 0.000 0.476 276 W N -0.300 120.628 121.300 -0.621 0.000 3.298 276 W HA 0.657 5.317 4.660 0.000 0.000 0.302 276 W C -1.948 174.293 176.519 -0.463 0.000 1.255 276 W CA -1.904 55.145 57.345 -0.493 0.000 1.196 276 W CB 0.554 29.842 29.460 -0.287 0.000 1.364 276 W HN 0.574 nan 8.180 nan 0.000 0.566 277 Y N 1.143 121.467 120.300 0.040 0.000 2.316 277 Y HA 0.630 5.180 4.550 0.000 0.000 0.324 277 Y C 0.275 176.307 175.900 0.221 0.000 1.267 277 Y CA -1.086 57.029 58.100 0.025 0.000 1.311 277 Y CB 1.431 39.913 38.460 0.036 0.000 1.267 277 Y HN 0.253 nan 8.280 nan 0.000 0.516 278 V N 1.677 121.820 119.914 0.382 0.000 2.656 278 V HA 0.174 4.294 4.120 0.000 0.000 0.307 278 V C -1.036 175.214 176.094 0.259 0.000 1.051 278 V CA -1.235 61.282 62.300 0.362 0.000 0.893 278 V CB 1.680 33.751 31.823 0.415 0.000 0.999 278 V HN 0.887 nan 8.190 nan 0.000 0.426 279 D N 3.525 124.057 120.400 0.220 0.000 2.803 279 D HA -0.169 4.471 4.640 0.000 0.000 0.233 279 D C 0.089 176.460 176.300 0.118 0.000 1.182 279 D CA 1.020 55.112 54.000 0.154 0.000 0.726 279 D CB -0.376 40.507 40.800 0.138 0.000 0.987 279 D HN 0.813 nan 8.370 nan 0.000 0.412 280 E N -0.612 119.655 120.200 0.111 0.000 3.554 280 E HA 0.218 4.568 4.350 0.000 0.000 0.286 280 E C -2.225 174.405 176.600 0.049 0.000 1.173 280 E CA -0.839 55.585 56.400 0.041 0.000 1.117 280 E CB 0.803 30.489 29.700 -0.024 0.000 1.323 280 E HN -0.003 nan 8.360 nan 0.000 0.394 281 P HA 0.084 nan 4.420 nan 0.000 0.229 281 P C 1.355 178.683 177.300 0.046 0.000 1.160 281 P CA 0.730 63.875 63.100 0.075 0.000 0.777 281 P CB 0.399 32.144 31.700 0.074 0.000 0.814 282 G N 0.712 109.526 108.800 0.023 0.000 2.448 282 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 282 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 282 G C 1.624 176.531 174.900 0.012 0.000 1.127 282 G CA 1.158 46.266 45.100 0.012 0.000 0.766 282 G HN 0.394 nan 8.290 nan 0.000 0.552 283 S N 0.568 116.274 115.700 0.010 0.000 2.368 283 S HA -0.071 4.399 4.470 0.000 0.000 0.225 283 S C 2.198 176.818 174.600 0.034 0.000 1.030 283 S CA 1.213 59.437 58.200 0.040 0.000 0.999 283 S CB -0.372 62.873 63.200 0.075 0.000 0.844 283 S HN 0.216 nan 8.310 nan 0.000 0.459 284 L N 1.062 122.301 121.223 0.027 0.000 2.109 284 L HA 0.249 4.589 4.340 0.000 0.000 0.207 284 L C 2.181 179.011 176.870 -0.067 0.000 1.086 284 L CA 1.270 56.093 54.840 -0.030 0.000 0.760 284 L CB -0.911 41.141 42.059 -0.012 0.000 0.910 284 L HN 0.383 nan 8.230 nan 0.000 0.437 285 L N 0.037 121.241 121.223 -0.031 0.000 2.056 285 L HA -0.001 4.339 4.340 0.000 0.000 0.207 285 L C 2.449 179.286 176.870 -0.054 0.000 1.078 285 L CA 1.992 56.805 54.840 -0.045 0.000 0.749 285 L CB -0.998 41.056 42.059 -0.009 0.000 0.901 285 L HN 0.234 nan 8.230 nan 0.000 0.433 286 A N -1.342 121.469 122.820 -0.015 0.000 2.019 286 A HA -0.082 4.238 4.320 0.000 0.000 0.219 286 A C 2.082 179.672 177.584 0.010 0.000 1.164 286 A CA 1.929 53.978 52.037 0.020 0.000 0.644 286 A CB -0.709 18.332 19.000 0.069 0.000 0.805 286 A HN 0.356 nan 8.150 nan 0.000 0.449 287 V N -1.625 118.244 119.914 -0.075 0.000 2.581 287 V HA 0.024 4.144 4.120 0.000 0.000 0.240 287 V C 2.087 178.030 176.094 -0.252 0.000 1.054 287 V CA 1.221 63.419 62.300 -0.171 0.000 1.076 287 V CB -0.246 31.407 31.823 -0.285 0.000 0.748 287 V HN 0.443 nan 8.190 nan 0.000 0.474 288 M N -0.352 119.036 119.600 -0.354 0.000 2.337 288 M HA 0.406 4.886 4.480 0.000 0.000 0.256 288 M C 0.966 176.675 176.300 -0.985 0.000 1.075 288 M CA 0.870 55.790 55.300 -0.634 0.000 1.024 288 M CB 0.144 32.484 32.600 -0.434 0.000 1.429 288 M HN 0.506 nan 8.290 nan 0.000 0.497 289 G N 1.851 110.297 108.800 -0.589 0.000 2.746 289 G HA2 -0.146 3.814 3.960 0.000 0.000 0.685 289 G HA3 -0.146 3.814 3.960 0.000 0.000 0.685 289 G C -2.261 172.534 174.900 -0.175 0.000 1.350 289 G CA -0.551 44.339 45.100 -0.351 0.000 0.837 289 G HN 0.106 nan 8.290 nan 0.000 0.564 290 P HA -0.059 nan 4.420 nan 0.000 0.219 290 P C 1.581 178.885 177.300 0.006 0.000 1.150 290 P CA 1.496 64.588 63.100 -0.014 0.000 0.814 290 P CB 0.073 31.779 31.700 0.011 0.000 0.787 291 K N -0.195 120.208 120.400 0.005 0.000 2.001 291 K HA -0.046 4.274 4.320 0.000 0.000 0.208 291 K C 2.183 178.818 176.600 0.058 0.000 1.048 291 K CA 1.218 57.529 56.287 0.040 0.000 0.932 291 K CB -0.799 31.724 32.500 0.039 0.000 0.715 291 K HN -0.030 nan 8.250 nan 0.000 0.437 292 V N 1.453 121.341 119.914 -0.043 0.000 2.295 292 V HA -0.241 3.879 4.120 0.000 0.000 0.246 292 V C 2.201 178.348 176.094 0.088 0.000 1.049 292 V CA 2.077 64.336 62.300 -0.068 0.000 1.024 292 V CB -0.704 30.860 31.823 -0.432 0.000 0.648 292 V HN 0.415 nan 8.190 nan 0.000 0.447 293 T N -0.787 113.776 114.554 0.016 0.000 2.699 293 T HA -0.321 4.029 4.350 0.000 0.000 0.268 293 T C 1.948 176.756 174.700 0.180 0.000 1.036 293 T CA 2.072 64.224 62.100 0.087 0.000 1.147 293 T CB -0.227 68.657 68.868 0.026 0.000 0.862 293 T HN 0.393 nan 8.240 nan 0.000 0.446 294 Q N -0.459 119.431 119.800 0.151 0.000 2.187 294 Q HA 0.041 4.381 4.340 0.000 0.000 0.199 294 Q C 1.821 177.936 176.000 0.191 0.000 0.957 294 Q CA 0.985 56.874 55.803 0.145 0.000 0.857 294 Q CB -0.385 28.418 28.738 0.107 0.000 0.929 294 Q HN 0.720 nan 8.270 nan 0.000 0.453 295 Y N -1.182 119.200 120.300 0.137 0.000 2.224 295 Y HA -0.226 4.324 4.550 -0.000 0.000 0.289 295 Y C 1.767 177.801 175.900 0.225 0.000 1.146 295 Y CA 1.630 59.832 58.100 0.169 0.000 1.182 295 Y CB -0.194 38.392 38.460 0.210 0.000 0.983 295 Y HN 0.333 nan 8.280 nan 0.000 0.524 296 W N 0.800 122.201 121.300 0.168 0.000 2.467 296 W HA -0.122 4.538 4.660 -0.000 0.000 0.275 296 W C 1.420 177.944 176.519 0.009 0.000 1.239 296 W CA 2.071 59.474 57.345 0.097 0.000 1.266 296 W CB 0.099 29.655 29.460 0.159 0.000 1.112 296 W HN 0.340 nan 8.180 nan 0.000 0.576 297 T N -3.568 111.046 114.554 0.101 0.000 2.989 297 T HA 0.147 4.497 4.350 0.000 0.000 0.250 297 T C 0.195 174.885 174.700 -0.017 0.000 0.981 297 T CA 0.003 62.122 62.100 0.031 0.000 0.980 297 T CB 0.594 69.539 68.868 0.129 0.000 1.133 297 T HN -0.238 nan 8.240 nan 0.000 0.489 298 E N 0.914 121.112 120.200 -0.004 0.000 2.266 298 E HA 0.629 4.979 4.350 0.000 0.000 0.268 298 E C 0.158 176.735 176.600 -0.038 0.000 0.879 298 E CA -0.298 56.092 56.400 -0.017 0.000 0.762 298 E CB 1.911 31.620 29.700 0.014 0.000 1.199 298 E HN 0.645 nan 8.360 nan 0.000 0.422 299 G N 2.489 111.260 108.800 -0.048 0.000 2.525 299 G HA2 -0.152 3.808 3.960 0.000 0.000 0.685 299 G HA3 -0.152 3.808 3.960 0.000 0.000 0.685 299 G C -2.312 172.538 174.900 -0.083 0.000 1.290 299 G CA -0.651 44.420 45.100 -0.048 0.000 0.915 299 G HN 0.351 nan 8.290 nan 0.000 0.548 300 P HA -0.162 nan 4.420 nan 0.000 0.217 300 P C 2.336 179.565 177.300 -0.118 0.000 1.162 300 P CA 3.477 66.535 63.100 -0.070 0.000 0.901 300 P CB -0.098 31.579 31.700 -0.037 0.000 0.793 301 A N -0.411 122.304 122.820 -0.175 0.000 1.877 301 A HA -0.140 4.180 4.320 0.000 0.000 0.216 301 A C 2.362 179.742 177.584 -0.340 0.000 1.186 301 A CA 2.397 54.258 52.037 -0.293 0.000 0.620 301 A CB -1.632 17.030 19.000 -0.563 0.000 0.822 301 A HN 0.213 nan 8.150 nan 0.000 0.443 302 A N -0.251 122.364 122.820 -0.343 0.000 1.902 302 A HA -0.179 4.141 4.320 0.000 0.000 0.217 302 A C 1.907 179.350 177.584 -0.234 0.000 1.181 302 A CA 1.717 53.563 52.037 -0.319 0.000 0.623 302 A CB -0.577 18.274 19.000 -0.248 0.000 0.818 302 A HN 0.645 nan 8.150 nan 0.000 0.443 303 E N -0.756 119.344 120.200 -0.167 0.000 2.077 303 E HA -0.197 4.153 4.350 0.000 0.000 0.193 303 E C 1.939 178.466 176.600 -0.121 0.000 0.989 303 E CA 1.226 57.551 56.400 -0.124 0.000 0.800 303 E CB -0.271 29.376 29.700 -0.089 0.000 0.746 303 E HN 0.502 nan 8.360 nan 0.000 0.452 304 L N 0.961 122.108 121.223 -0.127 0.000 2.017 304 L HA -0.171 4.169 4.340 0.000 0.000 0.208 304 L C 2.259 179.056 176.870 -0.122 0.000 1.073 304 L CA 2.017 56.792 54.840 -0.108 0.000 0.745 304 L CB -0.576 41.425 42.059 -0.097 0.000 0.894 304 L HN 0.067 nan 8.230 nan 0.000 0.432 305 A N -1.109 121.609 122.820 -0.170 0.000 1.940 305 A HA -0.287 4.033 4.320 0.000 0.000 0.219 305 A C 2.346 179.827 177.584 -0.170 0.000 1.176 305 A CA 1.981 53.903 52.037 -0.193 0.000 0.631 305 A CB -0.738 18.077 19.000 -0.308 0.000 0.814 305 A HN 0.622 nan 8.150 nan 0.000 0.446 306 E N -0.757 119.341 120.200 -0.169 0.000 2.106 306 E HA -0.227 4.123 4.350 0.000 0.000 0.192 306 E C 2.209 178.752 176.600 -0.094 0.000 0.984 306 E CA 1.121 57.440 56.400 -0.136 0.000 0.806 306 E CB -0.145 29.478 29.700 -0.128 0.000 0.750 306 E HN 0.783 nan 8.360 nan 0.000 0.458 307 Q N 0.438 120.188 119.800 -0.083 0.000 2.016 307 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 307 Q C 2.205 178.181 176.000 -0.040 0.000 0.978 307 Q CA 1.290 57.057 55.803 -0.059 0.000 0.833 307 Q CB 0.044 28.747 28.738 -0.058 0.000 0.895 307 Q HN 0.180 nan 8.270 nan 0.000 0.427 308 R N -0.202 120.270 120.500 -0.048 0.000 2.152 308 R HA -0.055 4.285 4.340 0.000 0.000 0.232 308 R C 1.749 178.076 176.300 0.045 0.000 1.117 308 R CA 0.843 56.926 56.100 -0.028 0.000 0.981 308 R CB 0.000 30.270 30.300 -0.050 0.000 0.870 308 R HN 0.297 nan 8.270 nan 0.000 0.451 309 L N -0.650 120.584 121.223 0.018 0.000 2.769 309 L HA 0.224 4.564 4.340 0.000 0.000 0.240 309 L C 1.839 178.680 176.870 -0.049 0.000 1.163 309 L CA -0.273 54.584 54.840 0.027 0.000 0.962 309 L CB 0.613 42.627 42.059 -0.075 0.000 1.258 309 L HN 0.223 nan 8.230 nan 0.000 0.513 310 G N 0.052 108.851 108.800 -0.001 0.000 2.471 310 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 310 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 310 G C 1.483 176.356 174.900 -0.046 0.000 1.125 310 G CA 0.607 45.680 45.100 -0.045 0.000 0.775 310 G HN 0.597 nan 8.290 nan 0.000 0.548 311 H N 1.139 120.161 119.070 -0.081 0.000 2.489 311 H HA -0.102 4.454 4.556 0.000 0.000 0.293 311 H C 2.139 177.418 175.328 -0.082 0.000 1.066 311 H CA 1.785 57.789 56.048 -0.072 0.000 1.305 311 H CB -1.027 28.698 29.762 -0.062 0.000 1.386 311 H HN 0.399 nan 8.280 nan 0.000 0.551 312 T N -3.224 110.902 114.554 -0.713 0.000 2.985 312 T HA 0.191 4.541 4.350 0.000 0.000 0.266 312 T C 1.986 176.510 174.700 -0.293 0.000 1.076 312 T CA 1.499 63.283 62.100 -0.528 0.000 1.135 312 T CB -0.526 68.004 68.868 -0.563 0.000 0.890 312 T HN 0.641 nan 8.240 nan 0.000 0.480 313 G N 1.443 110.103 108.800 -0.234 0.000 2.253 313 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 313 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 313 G C 0.174 174.943 174.900 -0.219 0.000 0.998 313 G CA 0.163 45.155 45.100 -0.180 0.000 0.621 313 G HN 0.599 nan 8.290 nan 0.000 0.524 314 M N 2.338 121.781 119.600 -0.262 0.000 2.239 314 M HA 0.274 4.754 4.480 0.000 0.000 0.348 314 M C -1.815 174.365 176.300 -0.199 0.000 1.239 314 M CA -0.937 54.190 55.300 -0.288 0.000 1.114 314 M CB 0.436 32.903 32.600 -0.222 0.000 1.641 314 M HN 0.010 nan 8.290 nan 0.000 0.453 315 P HA 0.080 nan 4.420 nan 0.000 0.231 315 P C 0.922 178.214 177.300 -0.013 0.000 1.811 315 P CA -0.208 62.845 63.100 -0.078 0.000 1.051 315 P CB -0.514 31.157 31.700 -0.049 0.000 1.951 316 V N 1.054 120.929 119.914 -0.066 0.000 2.370 316 V HA -0.307 3.813 4.120 0.000 0.000 0.252 316 V C 2.178 178.236 176.094 -0.060 0.000 1.068 316 V CA 1.433 63.687 62.300 -0.076 0.000 1.061 316 V CB -1.437 30.288 31.823 -0.164 0.000 0.656 316 V HN 0.244 nan 8.190 nan 0.000 0.455 317 R N 0.325 120.781 120.500 -0.073 0.000 2.189 317 R HA 0.024 4.364 4.340 0.000 0.000 0.223 317 R C 2.442 178.784 176.300 0.070 0.000 1.092 317 R CA 1.331 57.395 56.100 -0.059 0.000 0.989 317 R CB -0.266 29.990 30.300 -0.073 0.000 0.876 317 R HN 0.559 nan 8.270 nan 0.000 0.457 318 R N -0.246 120.320 120.500 0.109 0.000 2.276 318 R HA 0.152 4.492 4.340 0.000 0.000 0.196 318 R C 0.461 176.917 176.300 0.259 0.000 0.961 318 R CA 0.265 56.472 56.100 0.178 0.000 1.024 318 R CB 0.164 30.573 30.300 0.181 0.000 0.940 318 R HN 0.057 nan 8.270 nan 0.000 0.480 319 M N 1.698 121.454 119.600 0.260 0.000 2.120 319 M HA 0.193 4.673 4.480 0.000 0.000 0.354 319 M C -0.476 176.040 176.300 0.359 0.000 1.287 319 M CA -0.396 55.078 55.300 0.290 0.000 1.103 319 M CB 1.474 34.127 32.600 0.088 0.000 1.623 319 M HN -0.139 nan 8.290 nan 0.000 0.471 320 V N -0.205 119.913 119.914 0.340 0.000 3.114 320 V HA 0.974 5.094 4.120 0.000 0.000 0.308 320 V C 0.411 176.649 176.094 0.240 0.000 1.168 320 V CA -0.168 62.294 62.300 0.270 0.000 1.015 320 V CB 1.422 33.391 31.823 0.242 0.000 1.050 320 V HN 1.019 nan 8.190 nan 0.000 0.433 321 G N 0.642 109.524 108.800 0.136 0.000 2.153 321 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 321 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 321 G C 0.279 175.175 174.900 -0.006 0.000 0.994 321 G CA 0.820 45.975 45.100 0.092 0.000 0.698 321 G HN 1.401 nan 8.290 nan 0.000 0.521 322 Q N 0.522 120.341 119.800 0.031 0.000 2.300 322 Q HA 0.376 4.716 4.340 0.000 0.000 0.280 322 Q C 0.594 176.584 176.000 -0.016 0.000 1.033 322 Q CA 0.227 56.036 55.803 0.011 0.000 0.903 322 Q CB 0.211 29.014 28.738 0.108 0.000 1.195 322 Q HN 0.841 nan 8.270 nan 0.000 0.386 323 H N 2.446 121.525 119.070 0.016 0.000 2.621 323 H HA 0.742 5.298 4.556 -0.000 0.000 0.360 323 H C -1.093 174.234 175.328 -0.002 0.000 1.163 323 H CA -1.165 54.869 56.048 -0.022 0.000 1.194 323 H CB 1.432 31.130 29.762 -0.107 0.000 1.649 323 H HN 0.631 nan 8.280 nan 0.000 0.532 324 M N 1.610 121.255 119.600 0.076 0.000 2.365 324 M HA 0.398 4.878 4.480 0.000 0.000 0.288 324 M C -1.815 174.380 176.300 -0.174 0.000 1.152 324 M CA -0.191 55.033 55.300 -0.127 0.000 0.948 324 M CB 2.394 34.722 32.600 -0.453 0.000 1.729 324 M HN 0.852 nan 8.290 nan 0.000 0.487 325 T N 5.108 119.699 114.554 0.062 0.000 2.792 325 T HA 0.546 4.896 4.350 0.000 0.000 0.280 325 T C -0.531 174.329 174.700 0.266 0.000 0.990 325 T CA -0.500 61.693 62.100 0.155 0.000 0.960 325 T CB 0.923 69.953 68.868 0.270 0.000 0.939 325 T HN 0.436 nan 8.240 nan 0.000 0.439 326 I N 4.291 125.056 120.570 0.326 0.000 2.281 326 I HA 0.226 4.396 4.170 0.000 0.000 0.293 326 I C 0.367 176.858 176.117 0.623 0.000 1.085 326 I CA -0.826 60.741 61.300 0.445 0.000 1.257 326 I CB -0.433 37.784 38.000 0.361 0.000 1.430 326 I HN 0.656 nan 8.210 nan 0.000 0.489 327 F N 10.286 130.617 119.950 0.636 0.000 2.629 327 F HA 0.071 4.598 4.527 -0.000 0.000 0.377 327 F C -1.228 174.854 175.800 0.470 0.000 1.101 327 F CA -0.527 57.697 58.000 0.373 0.000 1.301 327 F CB 0.687 39.712 39.000 0.043 0.000 1.062 327 F HN 0.380 nan 8.300 nan 0.000 0.583 328 P HA 0.013 nan 4.420 nan 0.000 0.224 328 P C 0.354 177.587 177.300 -0.111 0.000 1.159 328 P CA 1.192 63.742 63.100 -0.916 0.000 0.824 328 P CB 0.262 31.147 31.700 -1.359 0.000 0.833 329 T N -4.947 109.656 114.554 0.081 0.000 3.399 329 T HA 0.208 4.558 4.350 0.000 0.000 0.305 329 T C -0.126 174.650 174.700 0.126 0.000 0.983 329 T CA -0.389 61.863 62.100 0.255 0.000 0.967 329 T CB -1.434 67.526 68.868 0.153 0.000 1.186 329 T HN 0.039 nan 8.240 nan 0.000 0.504 330 C N 2.655 122.068 119.300 0.188 0.000 2.225 330 C HA 0.801 5.261 4.460 0.000 0.000 0.323 330 C C -0.211 174.874 174.990 0.157 0.000 1.164 330 C CA -0.109 58.998 59.018 0.147 0.000 1.565 330 C CB -1.103 26.857 27.740 0.368 0.000 2.124 330 C HN 0.577 nan 8.230 nan 0.000 0.461 331 S N 4.978 120.626 115.700 -0.088 0.000 2.513 331 S HA 0.942 5.412 4.470 0.000 0.000 0.299 331 S C -0.849 173.722 174.600 -0.048 0.000 1.087 331 S CA -0.385 57.725 58.200 -0.150 0.000 1.012 331 S CB 1.242 64.221 63.200 -0.369 0.000 1.044 331 S HN 0.828 nan 8.310 nan 0.000 0.485 332 F N -0.479 119.568 119.950 0.162 0.000 2.713 332 F HA 0.697 5.224 4.527 0.000 0.000 0.311 332 F C -1.892 174.058 175.800 0.250 0.000 1.141 332 F CA -1.465 56.613 58.000 0.130 0.000 0.939 332 F CB 0.938 39.954 39.000 0.027 0.000 1.325 332 F HN 0.277 nan 8.300 nan 0.000 0.453 333 L N 1.958 123.368 121.223 0.310 0.000 2.408 333 L HA 0.417 4.757 4.340 0.000 0.000 0.257 333 L C -2.127 174.813 176.870 0.116 0.000 1.053 333 L CA -1.615 53.305 54.840 0.133 0.000 0.922 333 L CB 1.178 43.183 42.059 -0.090 0.000 1.261 333 L HN 0.371 nan 8.230 nan 0.000 0.458 334 P HA -0.342 nan 4.420 nan 0.000 0.222 334 P C 1.467 178.639 177.300 -0.214 0.000 1.157 334 P CA 2.219 65.418 63.100 0.166 0.000 0.905 334 P CB 0.387 32.261 31.700 0.292 0.000 0.792 335 A N -1.178 121.332 122.820 -0.516 0.000 1.975 335 A HA -0.086 4.234 4.320 0.000 0.000 0.215 335 A C 1.965 179.276 177.584 -0.455 0.000 1.170 335 A CA 1.475 52.771 52.037 -1.236 0.000 0.656 335 A CB -1.103 17.062 19.000 -1.393 0.000 0.821 335 A HN 0.134 nan 8.150 nan 0.000 0.449 336 M N -2.044 117.459 119.600 -0.162 0.000 2.419 336 M HA 0.076 4.556 4.480 0.000 0.000 0.264 336 M C 0.118 176.582 176.300 0.273 0.000 1.082 336 M CA 0.921 56.272 55.300 0.084 0.000 1.119 336 M CB -1.024 31.667 32.600 0.151 0.000 1.398 336 M HN 0.313 nan 8.290 nan 0.000 0.453 337 N N 2.042 120.816 118.700 0.124 0.000 2.747 337 N HA -0.152 4.588 4.740 0.000 0.000 0.249 337 N C -0.503 175.038 175.510 0.053 0.000 1.107 337 N CA 0.492 53.587 53.050 0.075 0.000 0.707 337 N CB -1.823 36.641 38.487 -0.038 0.000 1.054 337 N HN 0.627 nan 8.380 nan 0.000 0.555 338 N N 0.634 119.365 118.700 0.052 0.000 2.444 338 N HA 0.367 5.107 4.740 0.000 0.000 0.271 338 N C -0.708 174.770 175.510 -0.054 0.000 1.069 338 N CA -0.003 53.048 53.050 0.001 0.000 0.965 338 N CB 0.593 39.045 38.487 -0.059 0.000 1.092 338 N HN 0.069 nan 8.380 nan 0.000 0.476 339 I N 2.902 123.322 120.570 -0.250 0.000 2.608 339 I HA 0.485 4.655 4.170 0.000 0.000 0.295 339 I C -0.144 175.661 176.117 -0.521 0.000 1.049 339 I CA -0.573 60.480 61.300 -0.412 0.000 1.063 339 I CB 1.889 39.388 38.000 -0.836 0.000 1.248 339 I HN 0.533 nan 8.210 nan 0.000 0.424 340 R N 5.373 125.575 120.500 -0.497 0.000 2.643 340 R HA 0.788 5.128 4.340 0.000 0.000 0.269 340 R C -1.913 173.947 176.300 -0.733 0.000 1.037 340 R CA -0.809 54.920 56.100 -0.618 0.000 0.894 340 R CB 1.578 31.341 30.300 -0.895 0.000 1.238 340 R HN 0.446 nan 8.270 nan 0.000 0.459 341 I N 1.196 121.402 120.570 -0.608 0.000 2.378 341 I HA 0.364 4.534 4.170 0.000 0.000 0.291 341 I C -0.887 174.801 176.117 -0.715 0.000 0.992 341 I CA -0.763 60.170 61.300 -0.613 0.000 1.154 341 I CB 1.353 39.061 38.000 -0.487 0.000 1.315 341 I HN 0.498 nan 8.210 nan 0.000 0.448 342 W N 5.055 126.165 121.300 -0.317 0.000 2.357 342 W HA 0.350 5.010 4.660 0.000 0.000 0.317 342 W C 0.142 176.463 176.519 -0.330 0.000 1.101 342 W CA -0.620 56.569 57.345 -0.259 0.000 1.380 342 W CB 0.089 29.496 29.460 -0.088 0.000 1.266 342 W HN 0.356 nan 8.180 nan 0.000 0.419 343 H N 4.644 123.641 119.070 -0.120 0.000 2.668 343 H HA 0.168 4.724 4.556 0.000 0.000 0.303 343 H C -1.914 173.279 175.328 -0.224 0.000 1.074 343 H CA -2.350 53.505 56.048 -0.322 0.000 1.406 343 H CB 0.560 29.959 29.762 -0.605 0.000 1.442 343 H HN 0.098 nan 8.280 nan 0.000 0.482 344 P HA 0.118 nan 4.420 nan 0.000 0.271 344 P C 0.166 177.442 177.300 -0.040 0.000 1.216 344 P CA -0.401 62.657 63.100 -0.070 0.000 0.776 344 P CB 1.163 32.669 31.700 -0.324 0.000 0.881 345 R N 1.903 122.397 120.500 -0.011 0.000 2.647 345 R HA 0.470 4.810 4.340 0.000 0.000 0.295 345 R C 0.495 176.670 176.300 -0.209 0.000 1.267 345 R CA -0.211 55.842 56.100 -0.078 0.000 1.386 345 R CB 0.331 30.593 30.300 -0.063 0.000 1.309 345 R HN 0.935 nan 8.270 nan 0.000 0.692 346 G N 1.701 110.145 108.800 -0.595 0.000 2.661 346 G HA2 -0.181 3.779 3.960 0.000 0.000 0.685 346 G HA3 -0.181 3.779 3.960 0.000 0.000 0.685 346 G C -2.077 172.363 174.900 -0.766 0.000 1.298 346 G CA -0.741 43.727 45.100 -1.052 0.000 0.855 346 G HN 0.006 nan 8.290 nan 0.000 0.560 347 P HA -0.042 nan 4.420 nan 0.000 0.222 347 P C 0.859 178.157 177.300 -0.003 0.000 1.147 347 P CA 1.206 64.264 63.100 -0.071 0.000 0.790 347 P CB 0.088 31.797 31.700 0.015 0.000 0.780 348 N N -0.508 118.168 118.700 -0.040 0.000 2.187 348 N HA 0.095 4.835 4.740 0.000 0.000 0.212 348 N C 0.108 175.636 175.510 0.029 0.000 1.152 348 N CA 0.202 53.262 53.050 0.018 0.000 0.872 348 N CB 1.337 39.831 38.487 0.012 0.000 1.025 348 N HN 0.342 nan 8.380 nan 0.000 0.514 349 E N 0.857 121.068 120.200 0.017 0.000 2.372 349 E HA 0.407 4.757 4.350 0.000 0.000 0.279 349 E C -1.447 175.191 176.600 0.065 0.000 0.946 349 E CA -0.606 55.819 56.400 0.042 0.000 0.769 349 E CB 2.122 31.831 29.700 0.016 0.000 1.230 349 E HN 0.095 nan 8.360 nan 0.000 0.442 350 I N -1.006 119.620 120.570 0.093 0.000 2.969 350 I HA 0.598 4.768 4.170 0.000 0.000 0.307 350 I C -0.905 175.265 176.117 0.089 0.000 1.149 350 I CA -0.914 60.448 61.300 0.102 0.000 1.008 350 I CB 2.298 40.390 38.000 0.154 0.000 1.232 350 I HN 0.350 nan 8.210 nan 0.000 0.435 351 E N 2.682 122.927 120.200 0.075 0.000 2.166 351 E HA 0.504 4.854 4.350 0.000 0.000 0.275 351 E C -1.231 175.417 176.600 0.080 0.000 0.941 351 E CA -0.978 55.490 56.400 0.113 0.000 0.784 351 E CB 2.782 32.620 29.700 0.230 0.000 1.115 351 E HN 0.428 nan 8.360 nan 0.000 0.399 352 V N 3.370 123.207 119.914 -0.129 0.000 2.364 352 V HA 0.175 4.295 4.120 0.000 0.000 0.272 352 V C -0.915 175.116 176.094 -0.104 0.000 1.036 352 V CA -0.654 61.440 62.300 -0.344 0.000 0.880 352 V CB 0.014 31.186 31.823 -1.084 0.000 0.991 352 V HN 0.606 nan 8.190 nan 0.000 0.460 353 W N 3.783 124.878 121.300 -0.342 0.000 2.318 353 W HA 0.770 5.430 4.660 -0.000 0.000 0.315 353 W C 0.097 176.559 176.519 -0.095 0.000 1.033 353 W CA -0.828 56.438 57.345 -0.131 0.000 1.275 353 W CB 1.583 31.012 29.460 -0.053 0.000 1.250 353 W HN 0.641 nan 8.180 nan 0.000 0.421 354 A N 5.118 128.065 122.820 0.213 0.000 2.393 354 A HA 0.957 5.277 4.320 0.000 0.000 0.306 354 A C -1.359 176.437 177.584 0.353 0.000 1.050 354 A CA -0.563 51.588 52.037 0.190 0.000 0.724 354 A CB 1.101 20.234 19.000 0.222 0.000 1.248 354 A HN 0.587 nan 8.150 nan 0.000 0.424 355 F N -0.444 119.574 119.950 0.113 0.000 2.715 355 F HA 0.898 5.425 4.527 0.000 0.000 0.318 355 F C -0.234 175.634 175.800 0.114 0.000 1.141 355 F CA -0.397 57.680 58.000 0.128 0.000 0.950 355 F CB 1.664 40.764 39.000 0.166 0.000 1.374 355 F HN 0.668 nan 8.300 nan 0.000 0.477 356 T N 0.208 114.898 114.554 0.228 0.000 2.893 356 T HA 0.763 5.113 4.350 0.000 0.000 0.293 356 T C -1.327 173.419 174.700 0.075 0.000 1.027 356 T CA -0.708 61.444 62.100 0.087 0.000 0.988 356 T CB 1.499 70.454 68.868 0.144 0.000 1.043 356 T HN 0.835 nan 8.240 nan 0.000 0.461 357 L N 2.866 124.066 121.223 -0.038 0.000 2.330 357 L HA 0.920 5.260 4.340 0.000 0.000 0.271 357 L C -0.248 176.469 176.870 -0.254 0.000 1.013 357 L CA -1.427 53.344 54.840 -0.115 0.000 0.816 357 L CB 2.003 44.009 42.059 -0.089 0.000 1.287 357 L HN 0.742 nan 8.230 nan 0.000 0.435 358 V N -2.832 116.926 119.914 -0.260 0.000 3.007 358 V HA 0.481 4.601 4.120 0.000 0.000 0.311 358 V C -0.897 175.098 176.094 -0.166 0.000 1.120 358 V CA -1.095 61.004 62.300 -0.335 0.000 0.980 358 V CB 1.918 33.550 31.823 -0.318 0.000 1.033 358 V HN 0.573 nan 8.190 nan 0.000 0.429 359 D N 1.888 122.236 120.400 -0.087 0.000 2.493 359 D HA 0.243 4.883 4.640 0.000 0.000 0.240 359 D C 1.220 177.510 176.300 -0.017 0.000 1.142 359 D CA 0.868 54.877 54.000 0.015 0.000 0.872 359 D CB 1.776 42.667 40.800 0.153 0.000 1.173 359 D HN 0.939 nan 8.370 nan 0.000 0.467 360 A N 2.974 125.788 122.820 -0.011 0.000 2.015 360 A HA -0.181 4.139 4.320 0.000 0.000 0.219 360 A C 1.223 178.806 177.584 -0.003 0.000 1.163 360 A CA 1.266 53.290 52.037 -0.022 0.000 0.646 360 A CB -0.044 18.946 19.000 -0.016 0.000 0.806 360 A HN 0.582 nan 8.150 nan 0.000 0.448 361 D N -0.672 119.743 120.400 0.026 0.000 2.424 361 D HA 0.417 5.057 4.640 0.000 0.000 0.220 361 D C 0.393 176.739 176.300 0.077 0.000 1.150 361 D CA 0.285 54.310 54.000 0.041 0.000 0.831 361 D CB -0.581 40.243 40.800 0.040 0.000 0.981 361 D HN 0.297 nan 8.370 nan 0.000 0.500 362 A N 1.376 124.236 122.820 0.067 0.000 2.477 362 A HA 0.437 4.757 4.320 0.000 0.000 0.246 362 A C -2.207 175.386 177.584 0.015 0.000 1.078 362 A CA -0.930 51.139 52.037 0.053 0.000 0.770 362 A CB -0.150 18.757 19.000 -0.155 0.000 1.011 362 A HN 0.059 nan 8.150 nan 0.000 0.494 363 P HA 0.101 nan 4.420 nan 0.000 0.266 363 P C 0.962 178.264 177.300 0.002 0.000 1.193 363 P CA 0.739 63.861 63.100 0.036 0.000 0.770 363 P CB 0.625 32.365 31.700 0.067 0.000 0.836 364 A N 3.212 126.038 122.820 0.010 0.000 1.917 364 A HA -0.272 4.048 4.320 0.000 0.000 0.219 364 A C 1.832 179.423 177.584 0.010 0.000 1.182 364 A CA 1.983 54.023 52.037 0.006 0.000 0.633 364 A CB -1.170 17.835 19.000 0.009 0.000 0.819 364 A HN 0.596 nan 8.150 nan 0.000 0.448 365 E N 0.106 120.316 120.200 0.016 0.000 2.130 365 E HA -0.185 4.165 4.350 0.000 0.000 0.196 365 E C 1.788 178.400 176.600 0.021 0.000 0.998 365 E CA 1.383 57.796 56.400 0.022 0.000 0.806 365 E CB -0.313 29.405 29.700 0.030 0.000 0.738 365 E HN 0.614 nan 8.360 nan 0.000 0.459 366 I N 1.222 121.788 120.570 -0.006 0.000 2.233 366 I HA -0.194 3.976 4.170 0.000 0.000 0.243 366 I C 1.872 178.043 176.117 0.090 0.000 1.093 366 I CA 1.320 62.599 61.300 -0.035 0.000 1.380 366 I CB -1.077 36.754 38.000 -0.283 0.000 1.067 366 I HN 0.121 nan 8.210 nan 0.000 0.413 367 K N 0.723 121.146 120.400 0.038 0.000 2.044 367 K HA -0.262 4.058 4.320 0.000 0.000 0.210 367 K C 2.021 178.685 176.600 0.106 0.000 1.049 367 K CA 1.803 58.129 56.287 0.065 0.000 0.927 367 K CB -0.305 32.194 32.500 -0.001 0.000 0.713 367 K HN 0.176 nan 8.250 nan 0.000 0.443 368 E N 1.587 121.825 120.200 0.062 0.000 2.085 368 E HA -0.196 4.154 4.350 0.000 0.000 0.194 368 E C 1.875 178.513 176.600 0.064 0.000 0.994 368 E CA 1.467 57.897 56.400 0.050 0.000 0.801 368 E CB -0.003 29.713 29.700 0.026 0.000 0.743 368 E HN 0.166 nan 8.360 nan 0.000 0.453 369 E N -0.607 119.639 120.200 0.077 0.000 2.150 369 E HA -0.165 4.185 4.350 0.000 0.000 0.193 369 E C 1.994 178.675 176.600 0.135 0.000 0.985 369 E CA 0.831 57.295 56.400 0.107 0.000 0.814 369 E CB -0.422 29.322 29.700 0.074 0.000 0.752 369 E HN 0.475 nan 8.360 nan 0.000 0.466 370 Y N 1.078 121.420 120.300 0.071 0.000 2.109 370 Y HA -0.169 4.381 4.550 0.000 0.000 0.285 370 Y C 2.798 178.745 175.900 0.080 0.000 1.131 370 Y CA 1.810 59.951 58.100 0.069 0.000 1.121 370 Y CB -0.181 38.288 38.460 0.015 0.000 0.987 370 Y HN -0.044 nan 8.280 nan 0.000 0.495 371 R N 0.419 121.051 120.500 0.219 0.000 2.136 371 R HA -0.284 4.056 4.340 0.000 0.000 0.242 371 R C 2.350 178.694 176.300 0.074 0.000 1.131 371 R CA 2.344 58.520 56.100 0.127 0.000 0.937 371 R CB -0.302 30.045 30.300 0.078 0.000 0.863 371 R HN 0.301 nan 8.270 nan 0.000 0.435 372 R N -1.308 119.200 120.500 0.014 0.000 2.083 372 R HA -0.166 4.175 4.340 0.000 0.000 0.237 372 R C 2.286 178.489 176.300 -0.161 0.000 1.137 372 R CA 2.164 58.201 56.100 -0.104 0.000 0.951 372 R CB -0.463 29.716 30.300 -0.202 0.000 0.851 372 R HN 0.516 nan 8.270 nan 0.000 0.434 373 H N -0.230 118.818 119.070 -0.037 0.000 2.428 373 H HA 0.041 4.597 4.556 0.000 0.000 0.296 373 H C 1.917 177.196 175.328 -0.082 0.000 1.062 373 H CA 0.937 56.935 56.048 -0.083 0.000 1.350 373 H CB 0.006 29.694 29.762 -0.124 0.000 1.403 373 H HN 0.222 nan 8.280 nan 0.000 0.533 374 N N 0.516 119.304 118.700 0.147 0.000 2.069 374 N HA -0.154 4.586 4.740 0.000 0.000 0.191 374 N C 1.810 177.385 175.510 0.108 0.000 1.031 374 N CA 1.460 54.636 53.050 0.211 0.000 0.852 374 N CB -0.067 38.587 38.487 0.278 0.000 1.018 374 N HN 0.311 nan 8.380 nan 0.000 0.423 375 I N 1.094 121.697 120.570 0.056 0.000 2.226 375 I HA -0.251 3.919 4.170 0.000 0.000 0.245 375 I C 2.728 178.816 176.117 -0.049 0.000 1.100 375 I CA 0.951 62.258 61.300 0.011 0.000 1.374 375 I CB -0.229 37.767 38.000 -0.007 0.000 1.057 375 I HN 0.121 nan 8.210 nan 0.000 0.413 376 R N 0.930 121.379 120.500 -0.086 0.000 2.081 376 R HA -0.153 4.187 4.340 0.000 0.000 0.235 376 R C 1.869 178.089 176.300 -0.133 0.000 1.131 376 R CA 1.705 57.742 56.100 -0.105 0.000 0.960 376 R CB -0.047 30.183 30.300 -0.117 0.000 0.856 376 R HN 0.444 nan 8.270 nan 0.000 0.436 377 N N -0.793 117.741 118.700 -0.277 0.000 2.436 377 N HA -0.019 4.721 4.740 0.000 0.000 0.178 377 N C -0.134 175.058 175.510 -0.530 0.000 1.026 377 N CA 0.762 53.479 53.050 -0.554 0.000 0.880 377 N CB 0.411 38.126 38.487 -1.286 0.000 1.061 377 N HN 0.085 nan 8.380 nan 0.000 0.434 378 F N 1.294 121.312 119.950 0.113 0.000 2.597 378 F HA 0.388 4.915 4.527 -0.000 0.000 0.336 378 F C 0.353 176.232 175.800 0.131 0.000 1.432 378 F CA -1.028 57.071 58.000 0.165 0.000 1.120 378 F CB 0.109 39.232 39.000 0.205 0.000 1.253 378 F HN -0.192 nan 8.300 nan 0.000 0.546 379 S N -0.801 114.947 115.700 0.081 0.000 2.806 379 S HA 0.814 5.284 4.470 0.000 0.000 0.315 379 S C 1.208 175.480 174.600 -0.547 0.000 1.127 379 S CA -0.308 57.809 58.200 -0.139 0.000 0.918 379 S CB 1.467 64.609 63.200 -0.096 0.000 1.240 379 S HN 0.177 nan 8.310 nan 0.000 0.552 380 A N 0.385 122.600 122.820 -1.008 0.000 1.986 380 A HA 0.136 4.456 4.320 0.000 0.000 0.220 380 A C 1.831 179.121 177.584 -0.490 0.000 1.171 380 A CA 1.748 53.095 52.037 -1.149 0.000 0.640 380 A CB -1.535 16.886 19.000 -0.965 0.000 0.811 380 A HN 1.226 nan 8.150 nan 0.000 0.451 381 G N -0.718 107.901 108.800 -0.302 0.000 3.284 381 G HA2 0.411 4.371 3.960 0.000 0.000 0.236 381 G HA3 0.411 4.371 3.960 0.000 0.000 0.236 381 G C 0.670 175.498 174.900 -0.120 0.000 1.158 381 G CA 0.421 45.419 45.100 -0.171 0.000 0.774 381 G HN 0.727 nan 8.290 nan 0.000 0.545 382 G N 0.134 108.866 108.800 -0.113 0.000 2.441 382 G HA2 0.317 4.277 3.960 0.000 0.000 0.243 382 G HA3 0.317 4.277 3.960 0.000 0.000 0.243 382 G C 1.320 176.210 174.900 -0.017 0.000 1.281 382 G CA 0.255 45.321 45.100 -0.056 0.000 0.854 382 G HN 0.543 nan 8.290 nan 0.000 0.560 383 V N 0.407 120.310 119.914 -0.018 0.000 2.720 383 V HA -0.070 4.050 4.120 0.000 0.000 0.256 383 V C 1.969 178.015 176.094 -0.080 0.000 1.082 383 V CA 1.399 63.670 62.300 -0.049 0.000 1.101 383 V CB -0.903 30.876 31.823 -0.072 0.000 0.693 383 V HN 0.522 nan 8.190 nan 0.000 0.479 384 F N 0.887 120.794 119.950 -0.071 0.000 2.220 384 F HA 0.212 4.739 4.527 0.000 0.000 0.290 384 F C 2.486 178.423 175.800 0.228 0.000 1.080 384 F CA 1.421 59.437 58.000 0.026 0.000 1.318 384 F CB -0.554 38.341 39.000 -0.174 0.000 1.063 384 F HN 0.148 nan 8.300 nan 0.000 0.498 385 E N 0.531 120.960 120.200 0.380 0.000 2.085 385 E HA -0.243 4.107 4.350 0.000 0.000 0.194 385 E C 2.067 178.758 176.600 0.153 0.000 0.994 385 E CA 1.578 58.182 56.400 0.339 0.000 0.801 385 E CB -0.230 29.660 29.700 0.317 0.000 0.743 385 E HN 0.392 nan 8.360 nan 0.000 0.453 386 Q N -0.217 119.619 119.800 0.060 0.000 2.173 386 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 386 Q C 1.455 177.431 176.000 -0.042 0.000 0.989 386 Q CA 1.691 57.487 55.803 -0.012 0.000 0.872 386 Q CB -0.075 28.640 28.738 -0.039 0.000 0.909 386 Q HN 0.392 nan 8.270 nan 0.000 0.420 387 D N -0.073 120.317 120.400 -0.016 0.000 2.240 387 D HA -0.078 4.562 4.640 0.000 0.000 0.206 387 D C 1.346 177.509 176.300 -0.228 0.000 0.963 387 D CA 0.549 54.485 54.000 -0.107 0.000 0.863 387 D CB -0.178 40.559 40.800 -0.104 0.000 0.973 387 D HN 0.154 nan 8.370 nan 0.000 0.501 388 D N 0.740 121.050 120.400 -0.151 0.000 2.116 388 D HA -0.137 4.503 4.640 0.000 0.000 0.193 388 D C 2.090 177.706 176.300 -1.140 0.000 0.998 388 D CA 1.524 55.217 54.000 -0.511 0.000 0.836 388 D CB -0.346 40.326 40.800 -0.213 0.000 0.951 388 D HN 0.286 nan 8.370 nan 0.000 0.449 389 G N 0.509 108.911 108.800 -0.663 0.000 2.396 389 G HA2 -0.235 3.725 3.960 0.000 0.000 0.214 389 G HA3 -0.235 3.725 3.960 0.000 0.000 0.214 389 G C 1.559 176.290 174.900 -0.281 0.000 1.166 389 G CA 0.702 45.511 45.100 -0.486 0.000 0.793 389 G HN 0.224 nan 8.290 nan 0.000 0.533 390 E N 1.405 121.476 120.200 -0.216 0.000 2.160 390 E HA -0.132 4.218 4.350 0.000 0.000 0.195 390 E C 2.055 178.554 176.600 -0.167 0.000 0.991 390 E CA 1.707 58.023 56.400 -0.140 0.000 0.810 390 E CB -0.576 29.055 29.700 -0.116 0.000 0.742 390 E HN 0.630 nan 8.360 nan 0.000 0.466 391 N N -0.763 117.775 118.700 -0.270 0.000 2.039 391 N HA -0.154 4.586 4.740 0.000 0.000 0.193 391 N C 1.397 176.821 175.510 -0.143 0.000 1.044 391 N CA 1.407 54.321 53.050 -0.226 0.000 0.847 391 N CB -0.340 37.985 38.487 -0.269 0.000 1.030 391 N HN 0.261 nan 8.380 nan 0.000 0.422 392 W N 1.137 122.293 121.300 -0.240 0.000 2.342 392 W HA -0.056 4.604 4.660 -0.000 0.000 0.297 392 W C 2.087 178.435 176.519 -0.286 0.000 1.213 392 W CA 0.244 57.375 57.345 -0.357 0.000 1.251 392 W CB -1.361 27.967 29.460 -0.220 0.000 1.136 392 W HN -0.064 nan 8.180 nan 0.000 0.526 393 V N 0.602 120.551 119.914 0.059 0.000 2.343 393 V HA -0.251 3.869 4.120 0.000 0.000 0.247 393 V C 2.448 178.520 176.094 -0.036 0.000 1.051 393 V CA 2.008 64.324 62.300 0.026 0.000 1.036 393 V CB -0.593 31.251 31.823 0.035 0.000 0.654 393 V HN -0.006 nan 8.190 nan 0.000 0.451 394 E N 0.044 120.200 120.200 -0.074 0.000 2.046 394 E HA -0.099 4.251 4.350 0.000 0.000 0.190 394 E C 2.157 178.685 176.600 -0.121 0.000 0.982 394 E CA 1.188 57.537 56.400 -0.085 0.000 0.800 394 E CB -0.368 29.279 29.700 -0.089 0.000 0.756 394 E HN 0.580 nan 8.360 nan 0.000 0.449 395 I N 1.092 121.537 120.570 -0.209 0.000 2.145 395 I HA -0.346 3.824 4.170 0.000 0.000 0.244 395 I C 2.614 178.600 176.117 -0.220 0.000 1.075 395 I CA 1.391 62.506 61.300 -0.308 0.000 1.332 395 I CB -0.346 37.236 38.000 -0.695 0.000 1.033 395 I HN 0.087 nan 8.210 nan 0.000 0.410 396 Q N 1.219 120.912 119.800 -0.179 0.000 2.084 396 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 396 Q C 2.057 178.056 176.000 -0.002 0.000 0.978 396 Q CA 1.861 57.644 55.803 -0.033 0.000 0.844 396 Q CB -0.172 28.577 28.738 0.019 0.000 0.898 396 Q HN 0.319 nan 8.270 nan 0.000 0.426 397 K N -0.805 119.584 120.400 -0.018 0.000 2.057 397 K HA -0.040 4.280 4.320 0.000 0.000 0.206 397 K C 1.875 178.475 176.600 -0.001 0.000 1.050 397 K CA 1.755 58.041 56.287 -0.003 0.000 0.935 397 K CB -0.975 31.521 32.500 -0.008 0.000 0.715 397 K HN 0.254 nan 8.250 nan 0.000 0.439 398 G N 0.856 109.645 108.800 -0.019 0.000 2.442 398 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 398 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 398 G C 1.338 176.246 174.900 0.012 0.000 1.141 398 G CA 1.002 46.096 45.100 -0.011 0.000 0.763 398 G HN 0.328 nan 8.290 nan 0.000 0.554 399 L N -0.102 121.136 121.223 0.025 0.000 2.610 399 L HA 0.111 4.451 4.340 0.000 0.000 0.232 399 L C 2.816 179.726 176.870 0.067 0.000 1.149 399 L CA 0.021 54.895 54.840 0.057 0.000 0.872 399 L CB -0.137 41.982 42.059 0.099 0.000 0.992 399 L HN 0.184 nan 8.230 nan 0.000 0.447 400 R N 0.370 120.904 120.500 0.057 0.000 2.148 400 R HA -0.003 4.337 4.340 0.000 0.000 0.227 400 R C 1.259 177.606 176.300 0.077 0.000 1.103 400 R CA 0.566 56.704 56.100 0.064 0.000 0.983 400 R CB -0.349 29.981 30.300 0.050 0.000 0.874 400 R HN 0.307 nan 8.270 nan 0.000 0.451 401 G N -0.406 108.435 108.800 0.069 0.000 2.483 401 G HA2 -0.085 3.875 3.960 0.000 0.000 0.248 401 G HA3 -0.085 3.875 3.960 0.000 0.000 0.248 401 G C -0.008 174.963 174.900 0.119 0.000 1.248 401 G CA -0.401 44.752 45.100 0.088 0.000 0.838 401 G HN 0.197 nan 8.290 nan 0.000 0.566 402 Y N 1.437 121.752 120.300 0.026 0.000 2.220 402 Y HA -0.032 4.518 4.550 0.000 0.000 0.291 402 Y C 2.444 178.360 175.900 0.026 0.000 1.129 402 Y CA 1.753 59.869 58.100 0.028 0.000 1.161 402 Y CB 0.205 38.678 38.460 0.023 0.000 0.997 402 Y HN 0.367 nan 8.280 nan 0.000 0.522 403 K N 0.586 120.938 120.400 -0.079 0.000 2.148 403 K HA -0.002 4.318 4.320 0.000 0.000 0.204 403 K C 2.273 178.798 176.600 -0.126 0.000 1.050 403 K CA 0.997 57.183 56.287 -0.169 0.000 0.942 403 K CB -0.825 31.663 32.500 -0.019 0.000 0.724 403 K HN 0.443 nan 8.250 nan 0.000 0.446 404 A N 1.445 124.232 122.820 -0.054 0.000 2.070 404 A HA -0.146 4.174 4.320 0.000 0.000 0.220 404 A C 1.725 179.288 177.584 -0.035 0.000 1.159 404 A CA 1.435 53.455 52.037 -0.029 0.000 0.656 404 A CB -0.155 18.848 19.000 0.004 0.000 0.800 404 A HN 0.245 nan 8.150 nan 0.000 0.453 405 K N -0.241 120.116 120.400 -0.073 0.000 2.358 405 K HA 0.054 4.374 4.320 0.000 0.000 0.200 405 K C 1.650 178.173 176.600 -0.128 0.000 1.030 405 K CA 0.652 56.903 56.287 -0.061 0.000 1.097 405 K CB 0.328 32.820 32.500 -0.013 0.000 0.862 405 K HN 0.581 nan 8.250 nan 0.000 0.534 406 S N 0.111 115.685 115.700 -0.211 0.000 2.470 406 S HA 0.014 4.484 4.470 0.000 0.000 0.225 406 S C 0.699 175.223 174.600 -0.127 0.000 1.006 406 S CA 0.099 58.151 58.200 -0.247 0.000 0.934 406 S CB 0.108 63.091 63.200 -0.361 0.000 0.778 406 S HN 0.140 nan 8.310 nan 0.000 0.517 407 Q N 1.689 121.435 119.800 -0.090 0.000 2.394 407 Q HA 0.504 4.844 4.340 0.000 0.000 0.273 407 Q C -2.911 173.062 176.000 -0.045 0.000 1.089 407 Q CA -2.653 53.115 55.803 -0.058 0.000 0.812 407 Q CB 2.038 30.747 28.738 -0.048 0.000 1.353 407 Q HN 0.215 nan 8.270 nan 0.000 0.438 408 P HA 0.084 nan 4.420 nan 0.000 0.269 408 P C -0.708 176.571 177.300 -0.035 0.000 1.215 408 P CA 0.022 63.094 63.100 -0.047 0.000 0.780 408 P CB 0.770 32.442 31.700 -0.047 0.000 0.898 409 L N 1.752 122.953 121.223 -0.037 0.000 2.379 409 L HA 0.308 4.648 4.340 0.000 0.000 0.269 409 L C 1.076 177.930 176.870 -0.026 0.000 1.084 409 L CA -0.631 54.199 54.840 -0.016 0.000 0.802 409 L CB 0.254 42.322 42.059 0.015 0.000 1.175 409 L HN 0.381 nan 8.230 nan 0.000 0.448 410 N N 0.933 119.629 118.700 -0.006 0.000 2.406 410 N HA 0.352 5.092 4.740 0.000 0.000 0.251 410 N C -0.208 175.303 175.510 0.001 0.000 1.069 410 N CA -0.074 52.974 53.050 -0.003 0.000 0.947 410 N CB 0.930 39.423 38.487 0.010 0.000 1.111 410 N HN 0.697 nan 8.380 nan 0.000 0.497 411 A N 3.491 126.302 122.820 -0.015 0.000 2.793 411 A HA 0.162 4.482 4.320 0.000 0.000 0.301 411 A C 0.637 178.217 177.584 -0.007 0.000 1.172 411 A CA -0.368 51.667 52.037 -0.004 0.000 0.973 411 A CB 0.110 19.098 19.000 -0.020 0.000 1.164 411 A HN 0.810 nan 8.150 nan 0.000 0.542 412 Q N -0.550 119.244 119.800 -0.010 0.000 2.360 412 Q HA 0.244 4.584 4.340 0.000 0.000 0.202 412 Q C 0.420 176.407 176.000 -0.021 0.000 0.915 412 Q CA -0.022 55.772 55.803 -0.015 0.000 0.943 412 Q CB 0.177 28.907 28.738 -0.012 0.000 1.064 412 Q HN 0.738 nan 8.270 nan 0.000 0.511 413 M N 0.340 119.921 119.600 -0.032 0.000 2.246 413 M HA 0.063 4.543 4.480 0.000 0.000 0.350 413 M C 0.661 176.940 176.300 -0.035 0.000 1.406 413 M CA 1.044 56.311 55.300 -0.055 0.000 1.089 413 M CB 0.326 32.856 32.600 -0.115 0.000 1.782 413 M HN 0.462 nan 8.290 nan 0.000 0.457 414 G N 3.810 112.599 108.800 -0.017 0.000 2.148 414 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 414 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 414 G C -0.201 174.695 174.900 -0.007 0.000 0.981 414 G CA -0.129 44.972 45.100 0.001 0.000 0.670 414 G HN 0.632 nan 8.290 nan 0.000 0.528 415 L N 0.684 121.899 121.223 -0.013 0.000 2.559 415 L HA 0.449 4.789 4.340 0.000 0.000 0.274 415 L C 1.781 178.645 176.870 -0.011 0.000 1.205 415 L CA 2.283 57.114 54.840 -0.016 0.000 0.907 415 L CB 0.414 42.464 42.059 -0.016 0.000 1.153 415 L HN 1.475 nan 8.230 nan 0.000 0.490 416 G N 3.581 112.374 108.800 -0.013 0.000 2.184 416 G HA2 -0.364 3.596 3.960 0.000 0.000 0.264 416 G HA3 -0.364 3.596 3.960 0.000 0.000 0.264 416 G C 1.339 176.241 174.900 0.003 0.000 0.975 416 G CA 0.785 45.881 45.100 -0.007 0.000 0.642 416 G HN 0.654 nan 8.290 nan 0.000 0.536 417 R N 0.334 120.838 120.500 0.006 0.000 2.210 417 R HA 0.263 4.603 4.340 0.000 0.000 0.203 417 R C 1.172 177.493 176.300 0.035 0.000 1.010 417 R CA 0.637 56.749 56.100 0.019 0.000 1.008 417 R CB 0.123 30.436 30.300 0.021 0.000 0.923 417 R HN 0.352 nan 8.270 nan 0.000 0.469 418 S N 1.415 117.131 115.700 0.026 0.000 2.585 418 S HA 0.106 4.576 4.470 0.000 0.000 0.273 418 S C -0.144 174.492 174.600 0.060 0.000 1.339 418 S CA -0.355 57.868 58.200 0.040 0.000 1.028 418 S CB 1.077 64.281 63.200 0.008 0.000 0.906 418 S HN 0.201 nan 8.310 nan 0.000 0.528 419 Q N -0.713 119.147 119.800 0.100 0.000 2.418 419 Q HA 0.533 4.873 4.340 0.000 0.000 0.282 419 Q C -0.088 176.004 176.000 0.152 0.000 1.044 419 Q CA -0.966 54.904 55.803 0.111 0.000 0.813 419 Q CB 0.757 29.561 28.738 0.110 0.000 1.428 419 Q HN 0.490 nan 8.270 nan 0.000 0.402 420 T N -2.682 111.952 114.554 0.134 0.000 3.100 420 T HA 0.212 4.562 4.350 0.000 0.000 0.253 420 T C 0.983 175.781 174.700 0.164 0.000 1.118 420 T CA 0.400 62.593 62.100 0.155 0.000 1.058 420 T CB 0.044 68.985 68.868 0.121 0.000 0.953 420 T HN 0.753 nan 8.240 nan 0.000 0.515 421 G N 0.576 109.466 108.800 0.150 0.000 4.125 421 G HA2 0.257 4.217 3.960 0.000 0.000 0.301 421 G HA3 0.257 4.217 3.960 0.000 0.000 0.301 421 G C -0.428 174.554 174.900 0.138 0.000 1.273 421 G CA -0.616 44.557 45.100 0.123 0.000 1.095 421 G HN 0.599 nan 8.290 nan 0.000 0.582 422 H N 1.727 120.874 119.070 0.129 0.000 2.848 422 H HA 0.231 4.787 4.556 -0.000 0.000 0.317 422 H C -0.718 174.665 175.328 0.092 0.000 1.046 422 H CA -1.024 55.113 56.048 0.148 0.000 1.470 422 H CB 1.882 31.799 29.762 0.259 0.000 1.483 422 H HN 0.053 nan 8.280 nan 0.000 0.548 423 P HA -0.104 nan 4.420 nan 0.000 0.226 423 P C 0.024 177.310 177.300 -0.024 0.000 1.153 423 P CA 1.051 64.122 63.100 -0.048 0.000 0.777 423 P CB 0.671 32.301 31.700 -0.116 0.000 0.794 424 D N -1.527 118.919 120.400 0.076 0.000 2.470 424 D HA 0.135 4.775 4.640 0.000 0.000 0.238 424 D C 0.173 176.128 176.300 -0.576 0.000 1.054 424 D CA 0.479 54.265 54.000 -0.357 0.000 0.896 424 D CB 0.195 40.581 40.800 -0.689 0.000 1.118 424 D HN 0.209 nan 8.370 nan 0.000 0.497 425 F N 2.095 122.232 119.950 0.312 0.000 2.507 425 F HA 0.355 4.882 4.527 -0.000 0.000 0.328 425 F C -2.210 173.724 175.800 0.223 0.000 1.136 425 F CA -2.320 55.800 58.000 0.199 0.000 0.930 425 F CB 2.303 41.490 39.000 0.311 0.000 1.166 425 F HN -0.317 nan 8.300 nan 0.000 0.436 426 P HA 0.410 nan 4.420 nan 0.000 0.275 426 P C 0.283 177.807 177.300 0.374 0.000 1.227 426 P CA 0.313 63.541 63.100 0.214 0.000 0.781 426 P CB 1.432 33.144 31.700 0.020 0.000 0.906 427 G N 2.254 111.258 108.800 0.341 0.000 2.526 427 G HA2 -0.201 3.759 3.960 0.000 0.000 0.250 427 G HA3 -0.201 3.759 3.960 0.000 0.000 0.250 427 G C -0.614 174.502 174.900 0.360 0.000 1.289 427 G CA -0.729 44.627 45.100 0.428 0.000 0.947 427 G HN 0.675 nan 8.290 nan 0.000 0.517 428 N N 0.173 119.051 118.700 0.297 0.000 2.406 428 N HA 0.422 5.162 4.740 0.000 0.000 0.269 428 N C -0.196 175.397 175.510 0.138 0.000 1.210 428 N CA 0.236 53.375 53.050 0.148 0.000 0.966 428 N CB 0.416 38.918 38.487 0.025 0.000 1.293 428 N HN 0.716 nan 8.380 nan 0.000 0.491 429 V N 1.885 121.897 119.914 0.164 0.000 2.487 429 V HA 0.818 4.938 4.120 0.000 0.000 0.298 429 V C 0.876 177.012 176.094 0.070 0.000 1.028 429 V CA -0.575 61.795 62.300 0.116 0.000 0.860 429 V CB 1.375 33.297 31.823 0.165 0.000 0.991 429 V HN 0.662 nan 8.190 nan 0.000 0.427 430 G N 2.230 111.015 108.800 -0.024 0.000 3.195 430 G HA2 0.462 4.422 3.960 0.000 0.000 0.217 430 G HA3 0.462 4.422 3.960 0.000 0.000 0.217 430 G C -1.668 173.214 174.900 -0.032 0.000 1.166 430 G CA -0.524 44.585 45.100 0.014 0.000 0.812 430 G HN 0.394 nan 8.290 nan 0.000 0.617 431 Y N -0.087 120.129 120.300 -0.140 0.000 2.301 431 Y HA 0.399 4.949 4.550 0.000 0.000 0.328 431 Y C 1.525 177.247 175.900 -0.298 0.000 1.242 431 Y CA -0.296 57.698 58.100 -0.176 0.000 1.323 431 Y CB 1.823 40.241 38.460 -0.070 0.000 1.266 431 Y HN 0.243 nan 8.280 nan 0.000 0.527 432 V N 5.606 124.921 119.914 -0.999 0.000 2.490 432 V HA -0.220 3.900 4.120 0.000 0.000 0.250 432 V C -0.250 175.299 176.094 -0.909 0.000 1.061 432 V CA 1.539 63.203 62.300 -1.060 0.000 1.064 432 V CB -0.694 30.396 31.823 -1.222 0.000 0.670 432 V HN 0.645 nan 8.190 nan 0.000 0.461 433 Y N 1.046 120.922 120.300 -0.706 0.000 2.751 433 Y HA 0.732 5.282 4.550 0.000 0.000 0.333 433 Y C 0.275 176.049 175.900 -0.210 0.000 1.122 433 Y CA -0.255 57.641 58.100 -0.341 0.000 1.367 433 Y CB 0.088 38.419 38.460 -0.215 0.000 1.242 433 Y HN 0.266 nan 8.280 nan 0.000 0.505 434 A N 1.429 124.200 122.820 -0.081 0.000 2.599 434 A HA 0.731 5.051 4.320 0.000 0.000 0.290 434 A C -0.252 177.297 177.584 -0.058 0.000 1.101 434 A CA -0.873 51.126 52.037 -0.063 0.000 0.674 434 A CB 1.309 20.279 19.000 -0.050 0.000 1.277 434 A HN 0.533 nan 8.150 nan 0.000 0.419 435 E N -0.527 119.647 120.200 -0.043 0.000 2.812 435 E HA 0.095 4.445 4.350 0.000 0.000 0.211 435 E C 0.500 177.086 176.600 -0.022 0.000 0.986 435 E CA -0.064 56.327 56.400 -0.016 0.000 1.119 435 E CB 0.856 30.560 29.700 0.005 0.000 1.046 435 E HN 0.664 nan 8.360 nan 0.000 0.474 436 E N 1.166 121.336 120.200 -0.050 0.000 2.072 436 E HA -0.124 4.226 4.350 0.000 0.000 0.191 436 E C 1.835 178.378 176.600 -0.095 0.000 0.985 436 E CA 1.558 57.917 56.400 -0.068 0.000 0.801 436 E CB 0.013 29.667 29.700 -0.077 0.000 0.750 436 E HN 0.284 nan 8.360 nan 0.000 0.452 437 A N 0.715 123.469 122.820 -0.110 0.000 1.898 437 A HA 0.001 4.321 4.320 0.000 0.000 0.216 437 A C 2.429 179.956 177.584 -0.095 0.000 1.181 437 A CA 1.895 53.849 52.037 -0.139 0.000 0.620 437 A CB -0.978 17.948 19.000 -0.123 0.000 0.819 437 A HN 0.374 nan 8.150 nan 0.000 0.442 438 A N -0.054 122.743 122.820 -0.037 0.000 1.877 438 A HA -0.186 4.134 4.320 0.000 0.000 0.216 438 A C 2.244 179.875 177.584 0.078 0.000 1.186 438 A CA 1.591 53.633 52.037 0.008 0.000 0.620 438 A CB -0.508 18.554 19.000 0.104 0.000 0.822 438 A HN 0.542 nan 8.150 nan 0.000 0.443 439 R N -1.038 119.506 120.500 0.074 0.000 2.091 439 R HA -0.129 4.211 4.340 0.000 0.000 0.238 439 R C 2.325 178.656 176.300 0.052 0.000 1.136 439 R CA 1.222 57.374 56.100 0.087 0.000 0.959 439 R CB -0.625 29.684 30.300 0.015 0.000 0.856 439 R HN 0.546 nan 8.270 nan 0.000 0.437 440 G N 0.403 109.176 108.800 -0.044 0.000 2.443 440 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 440 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 440 G C 1.349 176.166 174.900 -0.138 0.000 1.131 440 G CA 0.182 45.225 45.100 -0.095 0.000 0.775 440 G HN 0.174 nan 8.290 nan 0.000 0.547 441 M N -0.906 118.597 119.600 -0.162 0.000 2.160 441 M HA 0.078 4.558 4.480 0.000 0.000 0.264 441 M C 2.328 178.518 176.300 -0.183 0.000 1.073 441 M CA 1.101 56.268 55.300 -0.222 0.000 1.142 441 M CB -0.051 32.396 32.600 -0.254 0.000 1.358 441 M HN 0.348 nan 8.290 nan 0.000 0.422 442 Y N -1.051 119.249 120.300 -0.001 0.000 2.181 442 Y HA -0.311 4.239 4.550 0.000 0.000 0.288 442 Y C 2.517 178.472 175.900 0.092 0.000 1.146 442 Y CA 1.908 60.007 58.100 -0.001 0.000 1.164 442 Y CB -0.696 37.696 38.460 -0.113 0.000 0.982 442 Y HN 0.447 nan 8.280 nan 0.000 0.515 443 H N -1.044 118.079 119.070 0.089 0.000 2.321 443 H HA -0.213 4.344 4.556 0.000 0.000 0.300 443 H C 2.211 177.493 175.328 -0.076 0.000 1.087 443 H CA 2.377 58.429 56.048 0.008 0.000 1.319 443 H CB -0.352 29.386 29.762 -0.041 0.000 1.379 443 H HN 0.363 nan 8.280 nan 0.000 0.501 444 H N -1.044 117.840 119.070 -0.311 0.000 2.253 444 H HA -0.196 4.360 4.556 0.000 0.000 0.296 444 H C 2.053 177.093 175.328 -0.480 0.000 1.067 444 H CA 2.314 58.007 56.048 -0.592 0.000 1.245 444 H CB -1.055 28.146 29.762 -0.936 0.000 1.364 444 H HN 0.551 nan 8.280 nan 0.000 0.494 445 W N 1.000 121.976 121.300 -0.540 0.000 2.219 445 W HA -0.450 4.210 4.660 0.000 0.000 0.341 445 W C 2.539 178.910 176.519 -0.246 0.000 1.395 445 W CA 3.244 60.499 57.345 -0.150 0.000 1.404 445 W CB -0.730 28.789 29.460 0.098 0.000 1.089 445 W HN 0.411 nan 8.180 nan 0.000 0.481 446 M N 0.973 120.430 119.600 -0.239 0.000 2.117 446 M HA -0.194 4.286 4.480 0.000 0.000 0.262 446 M C 1.963 177.924 176.300 -0.566 0.000 1.065 446 M CA 2.254 57.274 55.300 -0.468 0.000 1.114 446 M CB -0.860 31.678 32.600 -0.104 0.000 1.361 446 M HN 0.223 nan 8.290 nan 0.000 0.408 447 R N -0.309 119.848 120.500 -0.571 0.000 2.092 447 R HA -0.057 4.283 4.340 0.000 0.000 0.231 447 R C 2.284 178.273 176.300 -0.519 0.000 1.119 447 R CA 1.743 57.537 56.100 -0.510 0.000 0.970 447 R CB -0.431 29.559 30.300 -0.518 0.000 0.864 447 R HN 0.457 nan 8.270 nan 0.000 0.440 448 M N -0.045 119.172 119.600 -0.639 0.000 2.202 448 M HA -0.134 4.346 4.480 0.000 0.000 0.262 448 M C 2.046 178.044 176.300 -0.503 0.000 1.063 448 M CA 1.414 56.384 55.300 -0.550 0.000 1.097 448 M CB -0.135 32.184 32.600 -0.468 0.000 1.382 448 M HN 0.129 nan 8.290 nan 0.000 0.413 449 M N -0.641 118.588 119.600 -0.618 0.000 2.419 449 M HA -0.025 4.455 4.480 0.000 0.000 0.264 449 M C 2.023 178.092 176.300 -0.385 0.000 1.082 449 M CA 1.314 56.269 55.300 -0.574 0.000 1.119 449 M CB -0.633 31.424 32.600 -0.904 0.000 1.398 449 M HN 0.340 nan 8.290 nan 0.000 0.453 450 S N -1.411 114.078 115.700 -0.352 0.000 2.520 450 S HA 0.183 4.653 4.470 0.000 0.000 0.219 450 S C 0.367 174.847 174.600 -0.200 0.000 1.028 450 S CA -0.457 57.605 58.200 -0.231 0.000 0.921 450 S CB 0.282 63.364 63.200 -0.197 0.000 0.844 450 S HN 0.392 nan 8.310 nan 0.000 0.495 451 E N 2.958 123.008 120.200 -0.249 0.000 2.121 451 E HA 0.291 4.641 4.350 0.000 0.000 0.255 451 E C -2.101 174.339 176.600 -0.267 0.000 0.906 451 E CA -2.276 53.993 56.400 -0.217 0.000 0.745 451 E CB 1.638 31.217 29.700 -0.201 0.000 1.155 451 E HN 0.213 nan 8.360 nan 0.000 0.424 452 P HA -0.093 nan 4.420 nan 0.000 0.223 452 P C 0.327 177.488 177.300 -0.232 0.000 1.151 452 P CA 0.578 63.553 63.100 -0.208 0.000 0.787 452 P CB 0.533 32.156 31.700 -0.127 0.000 0.788 453 S N -1.465 114.123 115.700 -0.187 0.000 2.475 453 S HA 0.288 4.758 4.470 0.000 0.000 0.298 453 S C 0.355 174.889 174.600 -0.110 0.000 1.119 453 S CA -0.747 57.385 58.200 -0.112 0.000 1.085 453 S CB 0.382 63.568 63.200 -0.024 0.000 1.028 453 S HN 0.012 nan 8.310 nan 0.000 0.489 454 W N 3.116 124.437 121.300 0.035 0.000 2.388 454 W HA -0.041 4.619 4.660 -0.000 0.000 0.294 454 W C 2.458 179.000 176.519 0.038 0.000 1.212 454 W CA 0.774 58.152 57.345 0.054 0.000 1.271 454 W CB -0.329 29.165 29.460 0.057 0.000 1.126 454 W HN 0.919 nan 8.180 nan 0.000 0.535 455 A N 0.510 123.476 122.820 0.244 0.000 1.969 455 A HA -0.400 3.920 4.320 0.000 0.000 0.223 455 A C 1.900 179.558 177.584 0.124 0.000 1.218 455 A CA 3.387 55.511 52.037 0.144 0.000 0.667 455 A CB -1.567 17.488 19.000 0.091 0.000 0.826 455 A HN 0.395 nan 8.150 nan 0.000 0.472 456 T N -3.438 111.181 114.554 0.108 0.000 2.976 456 T HA 0.155 4.505 4.350 0.000 0.000 0.257 456 T C 1.834 176.622 174.700 0.147 0.000 1.051 456 T CA 1.151 63.304 62.100 0.088 0.000 1.141 456 T CB -0.266 68.621 68.868 0.032 0.000 0.881 456 T HN 0.242 nan 8.240 nan 0.000 0.461 457 L N 0.696 122.039 121.223 0.200 0.000 2.249 457 L HA 0.258 4.598 4.340 0.000 0.000 0.207 457 L C 0.687 177.930 176.870 0.621 0.000 1.090 457 L CA 0.166 55.207 54.840 0.336 0.000 0.802 457 L CB -0.151 41.959 42.059 0.085 0.000 0.947 457 L HN 0.282 nan 8.230 nan 0.000 0.453 458 K N 0.488 121.191 120.400 0.506 0.000 2.336 458 K HA 0.193 4.513 4.320 0.000 0.000 0.262 458 K C -2.314 174.068 176.600 -0.362 0.000 0.992 458 K CA -1.243 55.067 56.287 0.038 0.000 0.927 458 K CB -1.213 31.271 32.500 -0.027 0.000 0.956 458 K HN -0.136 nan 8.250 nan 0.000 0.495 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.647 63.100 -0.756 0.000 0.800 459 P CB 0.000 31.243 31.700 -0.762 0.000 0.726