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 1yp4_1_B DATA FIRST_RESID 12 DATA SEQUENCE CLDPDASRSV LGIILGGGAG TRLYPLTKKR AKPAVPLGAN YRLIDIPVSN DATA SEQUENCE CLNSNISKIY VLTQFNSASL NRHLSRAYAS NMXXXXNEGF VEVLAAQQSP DATA SEQUENCE ENXXXFQGTA DAVRQYLWLF EEHTVLEYLI LAGDHLYRMD YEKFIQAHRE DATA SEQUENCE TDADITVAAL PMDEKRATAF GLMKIDEEGR IIEFAEKPQG EQLQAMKVDT DATA SEQUENCE TILGLDDKRA KEMPFIASMG IYVISKDVML NLLRDKFPGA NDFGSEVIPG DATA SEQUENCE ATSLGMRVQA YLYDGYWEDI GTIEAFYNAN LGITKKPVPD FSFYDRSAPI DATA SEQUENCE YTQPRYLPPS KMLDADVTDS VIGEGCVIKN CKIHHSVVGL RSCISEGAII DATA SEQUENCE EDSLLMGADY YETDADRKLL AAKGSVPIGI GKNCHIKRAI IDKNARIGDN DATA SEQUENCE VKIINKDNVQ EAARETDGYF IKSGIVTVIK DALIPSGIII 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 12 C HA 0.000 nan 4.460 nan 0.000 0.325 12 C C 0.000 174.993 174.990 0.006 0.000 1.270 12 C CA 0.000 59.024 59.018 0.010 0.000 1.963 12 C CB 0.000 27.745 27.740 0.008 0.000 2.134 13 L N 0.844 122.067 121.223 0.000 0.000 2.333 13 L HA 0.861 5.202 4.340 0.002 0.000 0.263 13 L C -1.213 175.653 176.870 -0.008 0.000 1.014 13 L CA -0.053 54.783 54.840 -0.007 0.000 0.820 13 L CB 2.097 44.147 42.059 -0.014 0.000 1.352 13 L HN 0.952 nan 8.230 nan 0.000 0.421 14 D N 1.366 121.760 120.400 -0.010 0.000 2.548 14 D HA 0.320 4.961 4.640 0.002 0.000 0.214 14 D C -2.423 173.870 176.300 -0.012 0.000 1.345 14 D CA -0.612 53.383 54.000 -0.009 0.000 0.945 14 D CB 1.585 42.382 40.800 -0.005 0.000 1.499 14 D HN 0.210 nan 8.370 nan 0.000 0.579 15 P HA 0.175 nan 4.420 nan 0.000 0.269 15 P C -0.371 176.918 177.300 -0.017 0.000 1.217 15 P CA -0.263 62.829 63.100 -0.013 0.000 0.783 15 P CB 0.534 32.226 31.700 -0.013 0.000 0.898 16 D N -0.172 120.220 120.400 -0.015 0.000 2.368 16 D HA 0.074 4.715 4.640 0.002 0.000 0.240 16 D C 1.099 177.383 176.300 -0.028 0.000 1.169 16 D CA -0.145 53.845 54.000 -0.017 0.000 0.906 16 D CB 0.399 41.192 40.800 -0.012 0.000 1.187 16 D HN 0.371 nan 8.370 nan 0.000 0.435 17 A N 1.762 124.563 122.820 -0.031 0.000 1.978 17 A HA -0.207 4.114 4.320 0.002 0.000 0.220 17 A C 2.232 179.783 177.584 -0.056 0.000 1.170 17 A CA 2.029 54.038 52.037 -0.046 0.000 0.636 17 A CB -0.975 18.004 19.000 -0.035 0.000 0.810 17 A HN 0.614 nan 8.150 nan 0.000 0.448 18 S N 0.047 115.720 115.700 -0.045 0.000 2.372 18 S HA -0.249 4.223 4.470 0.002 0.000 0.227 18 S C 2.087 176.656 174.600 -0.051 0.000 1.044 18 S CA 1.928 60.096 58.200 -0.053 0.000 1.050 18 S CB -0.290 62.888 63.200 -0.035 0.000 0.901 18 S HN 0.812 nan 8.310 nan 0.000 0.447 19 R N -0.086 120.395 120.500 -0.030 0.000 2.335 19 R HA 0.249 4.590 4.340 0.002 0.000 0.210 19 R C 1.683 177.976 176.300 -0.012 0.000 0.892 19 R CA 0.921 57.015 56.100 -0.010 0.000 1.048 19 R CB -0.204 30.099 30.300 0.005 0.000 1.067 19 R HN 0.464 nan 8.270 nan 0.000 0.524 20 S N -0.358 115.321 115.700 -0.036 0.000 2.512 20 S HA 0.231 4.703 4.470 0.002 0.000 0.216 20 S C 0.438 174.984 174.600 -0.090 0.000 1.006 20 S CA -0.448 57.722 58.200 -0.050 0.000 0.915 20 S CB 0.695 63.865 63.200 -0.050 0.000 0.824 20 S HN 0.018 nan 8.310 nan 0.000 0.497 21 V N 2.800 122.654 119.914 -0.100 0.000 2.448 21 V HA 0.579 4.701 4.120 0.002 0.000 0.295 21 V C -0.825 175.187 176.094 -0.137 0.000 1.025 21 V CA -0.830 61.388 62.300 -0.137 0.000 0.859 21 V CB 1.541 33.277 31.823 -0.144 0.000 0.988 21 V HN 0.466 nan 8.190 nan 0.000 0.431 22 L N 4.723 125.879 121.223 -0.111 0.000 2.295 22 L HA 0.875 5.216 4.340 0.002 0.000 0.285 22 L C 0.525 177.316 176.870 -0.132 0.000 1.035 22 L CA 0.295 55.072 54.840 -0.104 0.000 0.806 22 L CB 1.341 43.440 42.059 0.067 0.000 1.214 22 L HN 0.697 nan 8.230 nan 0.000 0.426 23 G N 6.250 114.917 108.800 -0.221 0.000 2.325 23 G HA2 0.581 4.542 3.960 0.002 0.000 0.298 23 G HA3 0.581 4.542 3.960 0.002 0.000 0.298 23 G C -0.745 174.038 174.900 -0.194 0.000 1.134 23 G CA -0.424 44.542 45.100 -0.223 0.000 0.876 23 G HN 0.628 nan 8.290 nan 0.000 0.452 24 I N 3.349 123.792 120.570 -0.213 0.000 2.448 24 I HA 0.277 4.448 4.170 0.002 0.000 0.281 24 I C -0.422 175.604 176.117 -0.150 0.000 1.027 24 I CA -0.488 60.684 61.300 -0.214 0.000 1.111 24 I CB 1.747 39.478 38.000 -0.448 0.000 1.236 24 I HN 0.235 nan 8.210 nan 0.000 0.452 25 I N 6.367 126.887 120.570 -0.084 0.000 2.331 25 I HA 0.218 4.389 4.170 0.002 0.000 0.292 25 I C -0.482 175.616 176.117 -0.032 0.000 0.998 25 I CA -0.825 60.436 61.300 -0.064 0.000 1.267 25 I CB 1.361 39.331 38.000 -0.049 0.000 1.386 25 I HN 0.297 nan 8.210 nan 0.000 0.476 26 L N 6.817 128.021 121.223 -0.031 0.000 2.302 26 L HA 0.345 4.686 4.340 0.002 0.000 0.285 26 L C 0.862 177.724 176.870 -0.014 0.000 1.090 26 L CA 0.453 55.295 54.840 0.003 0.000 0.866 26 L CB 0.304 42.381 42.059 0.030 0.000 1.244 26 L HN 0.748 nan 8.230 nan 0.000 0.435 27 G N 2.012 110.805 108.800 -0.012 0.000 2.571 27 G HA2 0.123 4.084 3.960 0.002 0.000 0.225 27 G HA3 0.123 4.084 3.960 0.002 0.000 0.225 27 G C 0.689 175.568 174.900 -0.035 0.000 1.731 27 G CA 0.207 45.291 45.100 -0.027 0.000 0.858 27 G HN 0.615 nan 8.290 nan 0.000 0.611 28 G N 1.057 109.819 108.800 -0.063 0.000 2.444 28 G HA2 0.322 4.284 3.960 0.002 0.000 0.289 28 G HA3 0.322 4.284 3.960 0.002 0.000 0.289 28 G C 1.193 176.078 174.900 -0.025 0.000 0.814 28 G CA 0.575 45.620 45.100 -0.091 0.000 1.820 28 G HN 0.630 nan 8.290 nan 0.000 0.453 29 G N 2.161 110.957 108.800 -0.007 0.000 2.432 29 G HA2 0.231 4.192 3.960 0.002 0.000 0.219 29 G HA3 0.231 4.192 3.960 0.002 0.000 0.219 29 G C 1.301 176.224 174.900 0.039 0.000 1.135 29 G CA 0.935 46.048 45.100 0.022 0.000 0.767 29 G HN 1.991 nan 8.290 nan 0.000 0.550 30 A N -1.997 120.850 122.820 0.045 0.000 3.009 30 A HA 0.143 4.464 4.320 0.002 0.000 0.264 30 A C 0.958 178.581 177.584 0.065 0.000 1.408 30 A CA 1.408 53.496 52.037 0.085 0.000 0.789 30 A CB -1.614 17.444 19.000 0.098 0.000 1.040 30 A HN 1.706 nan 8.150 nan 0.000 0.576 31 G N -2.138 106.692 108.800 0.049 0.000 3.075 31 G HA2 0.656 4.617 3.960 0.002 0.000 0.253 31 G HA3 0.656 4.617 3.960 0.002 0.000 0.253 31 G C 0.594 175.510 174.900 0.028 0.000 1.353 31 G CA 0.773 45.891 45.100 0.031 0.000 1.051 31 G HN 1.097 nan 8.290 nan 0.000 0.553 32 T N -1.610 112.948 114.554 0.007 0.000 3.010 32 T HA 0.125 4.476 4.350 0.002 0.000 0.257 32 T C 2.084 176.801 174.700 0.027 0.000 1.020 32 T CA 0.133 62.232 62.100 -0.002 0.000 0.938 32 T CB -0.213 68.603 68.868 -0.087 0.000 1.049 32 T HN 0.389 nan 8.240 nan 0.000 0.522 33 R N 0.413 120.925 120.500 0.020 0.000 2.133 33 R HA 0.009 4.350 4.340 0.002 0.000 0.247 33 R C 1.678 177.986 176.300 0.013 0.000 1.151 33 R CA 1.442 57.555 56.100 0.021 0.000 0.971 33 R CB -0.243 30.065 30.300 0.012 0.000 0.866 33 R HN 0.389 nan 8.270 nan 0.000 0.447 34 L N -0.482 120.731 121.223 -0.016 0.000 2.607 34 L HA 0.101 4.442 4.340 0.002 0.000 0.228 34 L C 0.227 177.027 176.870 -0.117 0.000 1.123 34 L CA -0.568 54.219 54.840 -0.088 0.000 0.890 34 L CB 0.041 42.007 42.059 -0.154 0.000 1.103 34 L HN 0.142 nan 8.230 nan 0.000 0.468 35 Y N 3.629 123.801 120.300 -0.214 0.000 2.811 35 Y HA -0.055 4.496 4.550 0.002 0.000 0.334 35 Y C -1.307 174.300 175.900 -0.488 0.000 1.247 35 Y CA -0.981 56.915 58.100 -0.340 0.000 1.526 35 Y CB 0.665 38.889 38.460 -0.394 0.000 1.284 35 Y HN -0.035 nan 8.280 nan 0.000 0.586 36 P HA 0.006 nan 4.420 nan 0.000 0.257 36 P C 0.894 177.848 177.300 -0.577 0.000 1.281 36 P CA 0.595 62.957 63.100 -1.231 0.000 0.826 36 P CB 0.144 31.184 31.700 -1.099 0.000 1.237 37 L N 0.389 121.387 121.223 -0.376 0.000 2.265 37 L HA -0.071 4.270 4.340 0.002 0.000 0.215 37 L C 1.964 178.715 176.870 -0.199 0.000 1.117 37 L CA 2.069 56.747 54.840 -0.270 0.000 0.782 37 L CB -1.285 40.574 42.059 -0.335 0.000 0.914 37 L HN 0.146 nan 8.230 nan 0.000 0.441 38 T N -4.602 109.847 114.554 -0.174 0.000 3.186 38 T HA 0.046 4.397 4.350 0.002 0.000 0.257 38 T C 1.428 176.132 174.700 0.006 0.000 1.029 38 T CA -0.272 61.796 62.100 -0.052 0.000 0.916 38 T CB 0.325 69.194 68.868 0.000 0.000 1.041 38 T HN 0.170 nan 8.240 nan 0.000 0.562 39 K N 1.839 122.171 120.400 -0.113 0.000 2.062 39 K HA 0.082 4.403 4.320 0.002 0.000 0.205 39 K C 1.510 178.117 176.600 0.012 0.000 1.051 39 K CA 0.834 57.086 56.287 -0.059 0.000 0.941 39 K CB 0.125 32.464 32.500 -0.269 0.000 0.719 39 K HN 0.242 nan 8.250 nan 0.000 0.440 40 K N 0.578 120.976 120.400 -0.004 0.000 2.455 40 K HA 0.107 4.428 4.320 0.002 0.000 0.206 40 K C -0.548 176.101 176.600 0.082 0.000 1.027 40 K CA -0.235 56.070 56.287 0.031 0.000 1.113 40 K CB 0.884 33.388 32.500 0.006 0.000 0.850 40 K HN 0.170 nan 8.250 nan 0.000 0.503 41 R N -1.602 118.972 120.500 0.124 0.000 2.728 41 R HA 0.563 4.904 4.340 0.002 0.000 0.274 41 R C -1.506 174.884 176.300 0.150 0.000 1.030 41 R CA -1.005 55.184 56.100 0.148 0.000 0.876 41 R CB 0.646 30.977 30.300 0.050 0.000 1.259 41 R HN -0.064 nan 8.270 nan 0.000 0.468 42 A N 1.404 124.231 122.820 0.011 0.000 2.425 42 A HA 0.175 4.497 4.320 0.002 0.000 0.249 42 A C 0.871 178.376 177.584 -0.132 0.000 1.084 42 A CA -0.173 51.705 52.037 -0.266 0.000 0.781 42 A CB 0.702 19.475 19.000 -0.378 0.000 1.019 42 A HN 0.934 nan 8.150 nan 0.000 0.490 43 K N 1.689 122.007 120.400 -0.137 0.000 2.074 43 K HA -0.130 4.191 4.320 0.002 0.000 0.209 43 K C -1.012 175.553 176.600 -0.058 0.000 1.048 43 K CA 2.101 58.341 56.287 -0.079 0.000 0.926 43 K CB -0.816 31.645 32.500 -0.064 0.000 0.713 43 K HN 0.546 nan 8.250 nan 0.000 0.444 44 P HA -0.114 nan 4.420 nan 0.000 0.221 44 P C 0.407 177.699 177.300 -0.014 0.000 1.145 44 P CA 1.414 64.502 63.100 -0.020 0.000 0.795 44 P CB 0.060 31.750 31.700 -0.017 0.000 0.775 45 A N -1.016 121.780 122.820 -0.041 0.000 2.208 45 A HA 0.054 4.375 4.320 0.002 0.000 0.209 45 A C 0.840 178.394 177.584 -0.050 0.000 1.161 45 A CA 0.093 52.093 52.037 -0.060 0.000 0.782 45 A CB -0.917 18.055 19.000 -0.046 0.000 0.816 45 A HN -0.018 nan 8.150 nan 0.000 0.477 46 V N 2.213 122.109 119.914 -0.030 0.000 2.539 46 V HA 0.020 4.141 4.120 0.002 0.000 0.300 46 V C -2.180 173.949 176.094 0.059 0.000 1.019 46 V CA -0.689 61.599 62.300 -0.020 0.000 1.160 46 V CB 0.065 31.844 31.823 -0.074 0.000 0.901 46 V HN 0.274 nan 8.190 nan 0.000 0.481 47 P HA 0.208 nan 4.420 nan 0.000 0.266 47 P C -0.731 176.714 177.300 0.243 0.000 1.195 47 P CA 0.022 63.184 63.100 0.104 0.000 0.768 47 P CB 0.554 32.294 31.700 0.067 0.000 0.838 48 L N 2.051 123.383 121.223 0.181 0.000 2.434 48 L HA 0.654 4.995 4.340 0.002 0.000 0.260 48 L C 0.618 177.518 176.870 0.050 0.000 0.983 48 L CA -0.081 54.863 54.840 0.172 0.000 0.820 48 L CB 1.412 43.623 42.059 0.254 0.000 1.361 48 L HN 0.585 nan 8.230 nan 0.000 0.410 49 G N 3.645 112.404 108.800 -0.068 0.000 2.449 49 G HA2 0.072 4.033 3.960 0.002 0.000 0.304 49 G HA3 0.072 4.033 3.960 0.002 0.000 0.304 49 G C 1.052 175.850 174.900 -0.169 0.000 0.962 49 G CA 1.499 46.458 45.100 -0.236 0.000 0.943 49 G HN 2.330 nan 8.290 nan 0.000 0.514 50 A N -1.941 120.819 122.820 -0.099 0.000 3.810 50 A HA -0.291 4.030 4.320 0.002 0.000 0.245 50 A C 1.616 179.101 177.584 -0.165 0.000 0.706 50 A CA 2.204 54.175 52.037 -0.110 0.000 1.286 50 A CB -1.430 17.502 19.000 -0.112 0.000 1.169 50 A HN 1.291 nan 8.150 nan 0.000 0.691 51 N N -2.185 116.348 118.700 -0.278 0.000 2.118 51 N HA 0.382 5.123 4.740 0.002 0.000 0.226 51 N C -0.240 174.890 175.510 -0.632 0.000 1.305 51 N CA 0.679 53.426 53.050 -0.505 0.000 0.890 51 N CB 0.486 38.534 38.487 -0.732 0.000 1.118 51 N HN 0.662 nan 8.380 nan 0.000 0.511 52 Y N 0.262 120.489 120.300 -0.122 0.000 2.876 52 Y HA 0.618 5.169 4.550 0.002 0.000 0.318 52 Y C 0.367 176.266 175.900 -0.002 0.000 1.275 52 Y CA -0.946 57.148 58.100 -0.011 0.000 1.144 52 Y CB 1.138 39.612 38.460 0.023 0.000 1.376 52 Y HN -0.445 nan 8.280 nan 0.000 0.589 53 R N -0.241 120.402 120.500 0.238 0.000 2.740 53 R HA 0.428 4.769 4.340 0.002 0.000 0.273 53 R C 0.431 176.840 176.300 0.181 0.000 0.998 53 R CA -0.770 55.390 56.100 0.100 0.000 0.900 53 R CB 1.924 32.130 30.300 -0.156 0.000 1.223 53 R HN 0.579 nan 8.270 nan 0.000 0.466 54 L N 1.096 122.411 121.223 0.153 0.000 2.010 54 L HA -0.296 4.045 4.340 0.002 0.000 0.219 54 L C 2.191 179.142 176.870 0.135 0.000 1.077 54 L CA 1.688 56.618 54.840 0.151 0.000 0.773 54 L CB -0.406 41.720 42.059 0.111 0.000 0.892 54 L HN 0.634 nan 8.230 nan 0.000 0.436 55 I N 0.201 120.843 120.570 0.120 0.000 2.502 55 I HA -0.304 3.868 4.170 0.002 0.000 0.258 55 I C 1.820 178.046 176.117 0.182 0.000 1.172 55 I CA 1.526 62.902 61.300 0.128 0.000 1.430 55 I CB -0.488 37.594 38.000 0.136 0.000 1.086 55 I HN 0.248 nan 8.210 nan 0.000 0.440 56 D N 0.055 120.626 120.400 0.285 0.000 2.269 56 D HA -0.104 4.538 4.640 0.002 0.000 0.208 56 D C 2.235 178.666 176.300 0.217 0.000 0.963 56 D CA 0.800 55.023 54.000 0.372 0.000 0.864 56 D CB 0.057 41.169 40.800 0.520 0.000 0.936 56 D HN 0.295 nan 8.370 nan 0.000 0.505 57 I N 1.904 122.554 120.570 0.134 0.000 2.133 57 I HA -0.153 4.019 4.170 0.002 0.000 0.238 57 I C -0.560 175.539 176.117 -0.030 0.000 1.074 57 I CA 1.274 62.583 61.300 0.014 0.000 1.342 57 I CB -2.314 35.666 38.000 -0.032 0.000 1.053 57 I HN 0.008 nan 8.210 nan 0.000 0.404 58 P HA -0.036 nan 4.420 nan 0.000 0.220 58 P C 2.141 179.450 177.300 0.014 0.000 1.152 58 P CA 1.103 64.227 63.100 0.040 0.000 0.812 58 P CB 0.085 31.814 31.700 0.048 0.000 0.792 59 V N 0.708 120.590 119.914 -0.052 0.000 2.295 59 V HA -0.201 3.920 4.120 0.002 0.000 0.246 59 V C 2.780 178.807 176.094 -0.111 0.000 1.049 59 V CA 2.393 64.572 62.300 -0.201 0.000 1.024 59 V CB -1.539 29.968 31.823 -0.527 0.000 0.648 59 V HN 0.160 nan 8.190 nan 0.000 0.447 60 S N 0.452 116.171 115.700 0.032 0.000 2.356 60 S HA -0.197 4.274 4.470 0.002 0.000 0.223 60 S C 1.901 176.533 174.600 0.054 0.000 1.032 60 S CA 1.542 59.846 58.200 0.172 0.000 1.005 60 S CB -0.503 62.764 63.200 0.113 0.000 0.867 60 S HN 0.609 nan 8.310 nan 0.000 0.449 61 N N 0.856 119.530 118.700 -0.043 0.000 2.149 61 N HA -0.075 4.666 4.740 0.002 0.000 0.188 61 N C 1.820 177.325 175.510 -0.008 0.000 1.019 61 N CA 0.902 53.855 53.050 -0.162 0.000 0.857 61 N CB -0.731 37.532 38.487 -0.372 0.000 0.997 61 N HN 0.369 nan 8.380 nan 0.000 0.426 62 C N 0.928 120.336 119.300 0.180 0.000 2.455 62 C HA -0.007 4.454 4.460 0.002 0.000 0.281 62 C C 2.875 177.910 174.990 0.074 0.000 1.237 62 C CA 0.204 59.339 59.018 0.195 0.000 1.726 62 C CB -1.194 26.568 27.740 0.037 0.000 2.068 62 C HN 0.414 nan 8.230 nan 0.000 0.466 63 L N 0.857 122.101 121.223 0.036 0.000 2.021 63 L HA -0.240 4.102 4.340 0.002 0.000 0.215 63 L C 1.962 178.880 176.870 0.080 0.000 1.074 63 L CA 1.963 56.829 54.840 0.044 0.000 0.760 63 L CB -0.842 41.268 42.059 0.085 0.000 0.889 63 L HN 0.530 nan 8.230 nan 0.000 0.433 64 N N -1.173 117.593 118.700 0.109 0.000 2.571 64 N HA -0.078 4.663 4.740 0.002 0.000 0.189 64 N C 0.901 176.415 175.510 0.006 0.000 1.154 64 N CA 0.272 53.360 53.050 0.063 0.000 0.907 64 N CB 0.150 38.640 38.487 0.004 0.000 0.977 64 N HN 0.151 nan 8.380 nan 0.000 0.449 65 S N 0.149 115.860 115.700 0.018 0.000 2.602 65 S HA 0.161 4.632 4.470 0.002 0.000 0.240 65 S C 0.026 174.647 174.600 0.035 0.000 0.992 65 S CA -0.452 57.765 58.200 0.029 0.000 0.971 65 S CB 0.173 63.431 63.200 0.096 0.000 0.855 65 S HN 0.342 nan 8.310 nan 0.000 0.481 66 N N 0.889 119.600 118.700 0.017 0.000 2.741 66 N HA -0.152 4.589 4.740 0.002 0.000 0.251 66 N C -0.823 174.671 175.510 -0.026 0.000 1.112 66 N CA 0.624 53.672 53.050 -0.004 0.000 0.750 66 N CB -1.184 37.301 38.487 -0.004 0.000 1.119 66 N HN 0.458 nan 8.380 nan 0.000 0.561 67 I N 0.395 120.948 120.570 -0.027 0.000 2.321 67 I HA 0.207 4.378 4.170 0.002 0.000 0.291 67 I C 0.886 176.921 176.117 -0.136 0.000 0.998 67 I CA -0.246 61.005 61.300 -0.081 0.000 1.227 67 I CB 1.446 39.407 38.000 -0.065 0.000 1.368 67 I HN 0.169 nan 8.210 nan 0.000 0.466 68 S N 3.651 119.232 115.700 -0.199 0.000 2.666 68 S HA 0.267 4.739 4.470 0.002 0.000 0.239 68 S C 0.342 174.637 174.600 -0.509 0.000 1.031 68 S CA -0.538 57.504 58.200 -0.264 0.000 1.015 68 S CB 0.024 63.120 63.200 -0.174 0.000 0.981 68 S HN 0.511 nan 8.310 nan 0.000 0.547 69 K N 1.976 122.013 120.400 -0.606 0.000 2.347 69 K HA 0.568 4.889 4.320 0.002 0.000 0.262 69 K C -1.230 174.816 176.600 -0.924 0.000 1.052 69 K CA -0.125 55.476 56.287 -1.143 0.000 0.946 69 K CB 0.971 33.029 32.500 -0.737 0.000 1.220 69 K HN 0.348 nan 8.250 nan 0.000 0.450 70 I N 2.696 122.655 120.570 -1.019 0.000 2.498 70 I HA 0.359 4.531 4.170 0.002 0.000 0.290 70 I C -0.880 175.023 176.117 -0.358 0.000 1.032 70 I CA -1.074 59.914 61.300 -0.520 0.000 1.073 70 I CB 1.396 39.185 38.000 -0.351 0.000 1.251 70 I HN 0.430 nan 8.210 nan 0.000 0.426 71 Y N 4.183 124.456 120.300 -0.046 0.000 2.429 71 Y HA 0.580 5.131 4.550 0.002 0.000 0.342 71 Y C -0.308 175.566 175.900 -0.042 0.000 1.004 71 Y CA -1.079 57.037 58.100 0.027 0.000 1.075 71 Y CB 2.465 40.972 38.460 0.079 0.000 1.214 71 Y HN 0.141 nan 8.280 nan 0.000 0.455 72 V N 5.434 125.437 119.914 0.148 0.000 2.326 72 V HA 0.258 4.379 4.120 0.002 0.000 0.281 72 V C -0.368 175.741 176.094 0.026 0.000 1.015 72 V CA -0.751 61.581 62.300 0.054 0.000 0.823 72 V CB 0.944 32.791 31.823 0.040 0.000 1.009 72 V HN 0.597 nan 8.190 nan 0.000 0.436 73 L N 4.667 125.900 121.223 0.017 0.000 2.325 73 L HA 0.497 4.838 4.340 0.002 0.000 0.284 73 L C 0.451 177.326 176.870 0.008 0.000 1.089 73 L CA 0.567 55.413 54.840 0.010 0.000 0.836 73 L CB 1.079 43.177 42.059 0.064 0.000 1.184 73 L HN 0.662 nan 8.230 nan 0.000 0.444 74 T N 0.822 115.372 114.554 -0.007 0.000 2.883 74 T HA 0.123 4.474 4.350 0.002 0.000 0.296 74 T C 0.488 175.168 174.700 -0.033 0.000 1.117 74 T CA -0.385 61.684 62.100 -0.051 0.000 1.006 74 T CB 2.098 70.894 68.868 -0.121 0.000 1.191 74 T HN 0.707 nan 8.240 nan 0.000 0.508 75 Q N 0.786 120.534 119.800 -0.086 0.000 2.030 75 Q HA 0.015 4.356 4.340 0.002 0.000 0.204 75 Q C -0.198 175.890 176.000 0.146 0.000 0.986 75 Q CA 1.586 57.411 55.803 0.037 0.000 0.843 75 Q CB -0.016 28.780 28.738 0.096 0.000 0.904 75 Q HN 0.635 nan 8.270 nan 0.000 0.420 76 F N -1.419 118.568 119.950 0.061 0.000 2.613 76 F HA 0.531 5.060 4.527 0.002 0.000 0.310 76 F C -0.824 175.011 175.800 0.059 0.000 1.085 76 F CA -1.681 56.355 58.000 0.060 0.000 0.945 76 F CB 0.465 39.494 39.000 0.048 0.000 1.298 76 F HN -0.242 nan 8.300 nan 0.000 0.455 77 N N 1.229 120.090 118.700 0.269 0.000 2.441 77 N HA 0.235 4.976 4.740 0.002 0.000 0.251 77 N C -0.809 174.844 175.510 0.239 0.000 1.242 77 N CA 0.254 53.412 53.050 0.180 0.000 0.898 77 N CB 1.430 40.010 38.487 0.155 0.000 1.100 77 N HN 0.710 nan 8.380 nan 0.000 0.443 78 S N 0.220 116.007 115.700 0.146 0.000 2.736 78 S HA 0.482 4.953 4.470 0.002 0.000 0.285 78 S C 0.647 175.312 174.600 0.108 0.000 1.163 78 S CA -0.575 57.715 58.200 0.151 0.000 1.025 78 S CB 0.976 64.241 63.200 0.108 0.000 1.030 78 S HN 0.562 nan 8.310 nan 0.000 0.486 79 A N 3.844 126.726 122.820 0.102 0.000 1.940 79 A HA -0.034 4.287 4.320 0.002 0.000 0.219 79 A C 2.410 180.044 177.584 0.084 0.000 1.176 79 A CA 2.328 54.415 52.037 0.084 0.000 0.631 79 A CB -1.175 17.867 19.000 0.070 0.000 0.814 79 A HN 0.998 nan 8.150 nan 0.000 0.446 80 S N -0.713 115.038 115.700 0.085 0.000 2.348 80 S HA -0.124 4.348 4.470 0.002 0.000 0.221 80 S C 1.959 176.619 174.600 0.100 0.000 1.033 80 S CA 1.412 59.661 58.200 0.082 0.000 1.010 80 S CB -0.442 62.800 63.200 0.069 0.000 0.891 80 S HN 0.530 nan 8.310 nan 0.000 0.442 81 L N 1.264 122.541 121.223 0.091 0.000 2.017 81 L HA -0.170 4.171 4.340 0.002 0.000 0.208 81 L C 2.153 179.114 176.870 0.152 0.000 1.073 81 L CA 2.031 56.936 54.840 0.108 0.000 0.745 81 L CB -0.863 41.231 42.059 0.059 0.000 0.894 81 L HN 0.490 nan 8.230 nan 0.000 0.432 82 N N -0.626 118.144 118.700 0.117 0.000 2.104 82 N HA -0.270 4.471 4.740 0.002 0.000 0.190 82 N C 1.906 177.482 175.510 0.111 0.000 1.024 82 N CA 1.199 54.317 53.050 0.112 0.000 0.853 82 N CB -0.130 38.412 38.487 0.092 0.000 1.008 82 N HN 0.250 nan 8.380 nan 0.000 0.424 83 R N 0.365 120.929 120.500 0.106 0.000 2.091 83 R HA -0.215 4.126 4.340 0.002 0.000 0.238 83 R C 2.241 178.599 176.300 0.097 0.000 1.136 83 R CA 1.608 57.762 56.100 0.089 0.000 0.959 83 R CB -0.204 30.147 30.300 0.084 0.000 0.856 83 R HN 0.397 nan 8.270 nan 0.000 0.437 84 H N 0.102 119.199 119.070 0.045 0.000 2.299 84 H HA -0.026 4.532 4.556 0.002 0.000 0.302 84 H C 1.916 177.274 175.328 0.051 0.000 1.078 84 H CA 2.053 58.123 56.048 0.037 0.000 1.323 84 H CB -0.180 29.617 29.762 0.059 0.000 1.381 84 H HN 0.152 nan 8.280 nan 0.000 0.498 85 L N -0.730 120.565 121.223 0.120 0.000 2.046 85 L HA -0.175 4.167 4.340 0.002 0.000 0.208 85 L C 2.783 179.704 176.870 0.085 0.000 1.077 85 L CA 1.440 56.383 54.840 0.171 0.000 0.747 85 L CB -0.696 41.503 42.059 0.233 0.000 0.896 85 L HN 0.329 nan 8.230 nan 0.000 0.432 86 S N -0.044 115.690 115.700 0.057 0.000 2.348 86 S HA -0.243 4.228 4.470 0.002 0.000 0.221 86 S C 2.187 176.772 174.600 -0.025 0.000 1.033 86 S CA 1.589 59.812 58.200 0.038 0.000 1.010 86 S CB -0.130 63.098 63.200 0.046 0.000 0.891 86 S HN 0.336 nan 8.310 nan 0.000 0.442 87 R N 0.126 120.585 120.500 -0.068 0.000 2.115 87 R HA 0.098 4.439 4.340 0.002 0.000 0.226 87 R C 2.116 178.282 176.300 -0.223 0.000 1.100 87 R CA 1.274 57.310 56.100 -0.106 0.000 0.980 87 R CB -0.423 29.830 30.300 -0.078 0.000 0.875 87 R HN 0.442 nan 8.270 nan 0.000 0.445 88 A N -0.905 121.672 122.820 -0.405 0.000 1.943 88 A HA 0.060 4.381 4.320 0.002 0.000 0.213 88 A C 1.155 178.264 177.584 -0.792 0.000 1.181 88 A CA 0.550 52.163 52.037 -0.707 0.000 0.653 88 A CB -0.082 18.232 19.000 -1.144 0.000 0.833 88 A HN 0.426 nan 8.150 nan 0.000 0.451 89 Y N -1.868 118.370 120.300 -0.105 0.000 2.678 89 Y HA 0.381 4.932 4.550 0.002 0.000 0.274 89 Y C 2.779 178.651 175.900 -0.048 0.000 1.114 89 Y CA 0.065 58.117 58.100 -0.079 0.000 1.274 89 Y CB -0.448 37.978 38.460 -0.056 0.000 1.438 89 Y HN 0.183 nan 8.280 nan 0.000 0.493 90 A N 0.656 123.557 122.820 0.134 0.000 1.915 90 A HA -0.298 4.023 4.320 0.002 0.000 0.220 90 A C 2.265 179.882 177.584 0.055 0.000 1.198 90 A CA 2.665 54.759 52.037 0.095 0.000 0.647 90 A CB -1.272 17.779 19.000 0.084 0.000 0.825 90 A HN 0.455 nan 8.150 nan 0.000 0.456 91 S N 0.876 116.588 115.700 0.019 0.000 2.372 91 S HA -0.170 4.302 4.470 0.002 0.000 0.227 91 S C 0.927 175.532 174.600 0.008 0.000 1.044 91 S CA 1.430 59.634 58.200 0.006 0.000 1.050 91 S CB -0.475 62.714 63.200 -0.018 0.000 0.901 91 S HN 0.909 nan 8.310 nan 0.000 0.447 92 N N 1.102 119.801 118.700 -0.001 0.000 2.990 92 N HA 0.475 5.216 4.740 0.002 0.000 0.288 92 N C 0.372 175.885 175.510 0.005 0.000 1.624 92 N CA 0.446 53.493 53.050 -0.005 0.000 0.961 92 N CB -0.138 38.330 38.487 -0.033 0.000 1.259 92 N HN 0.374 nan 8.380 nan 0.000 0.489 99 E N -0.711 119.523 120.200 0.057 0.000 3.554 99 E HA 0.369 4.721 4.350 0.002 0.000 0.286 99 E C -0.321 176.363 176.600 0.140 0.000 1.173 99 E CA -0.805 55.660 56.400 0.108 0.000 1.117 99 E CB -0.042 29.731 29.700 0.121 0.000 1.323 99 E HN 0.102 nan 8.360 nan 0.000 0.394 100 G N 1.298 110.143 108.800 0.075 0.000 2.568 100 G HA2 0.776 4.738 3.960 0.002 0.000 0.293 100 G HA3 0.776 4.738 3.960 0.002 0.000 0.293 100 G C -0.472 174.490 174.900 0.103 0.000 1.347 100 G CA -0.448 44.619 45.100 -0.055 0.000 1.039 100 G HN 0.440 nan 8.290 nan 0.000 0.523 101 F N -4.022 115.874 119.950 -0.089 0.000 2.919 101 F HA 0.478 5.006 4.527 0.002 0.000 0.330 101 F C -1.600 174.113 175.800 -0.145 0.000 1.136 101 F CA -1.519 56.425 58.000 -0.093 0.000 0.901 101 F CB 0.918 39.861 39.000 -0.095 0.000 1.321 101 F HN 0.479 nan 8.300 nan 0.000 0.449 102 V N 1.588 121.604 119.914 0.169 0.000 2.445 102 V HA 0.507 4.628 4.120 0.002 0.000 0.283 102 V C -0.887 175.310 176.094 0.171 0.000 1.014 102 V CA -0.425 61.914 62.300 0.066 0.000 0.852 102 V CB 1.274 33.105 31.823 0.014 0.000 1.021 102 V HN 0.854 nan 8.190 nan 0.000 0.435 103 E N 3.313 123.640 120.200 0.212 0.000 2.210 103 E HA 0.632 4.983 4.350 0.002 0.000 0.266 103 E C -1.228 175.496 176.600 0.207 0.000 0.883 103 E CA -0.622 55.907 56.400 0.215 0.000 0.761 103 E CB 2.363 32.211 29.700 0.247 0.000 1.156 103 E HN 0.455 nan 8.360 nan 0.000 0.412 104 V N 5.715 125.706 119.914 0.128 0.000 2.530 104 V HA 0.201 4.322 4.120 0.002 0.000 0.282 104 V C 0.065 176.169 176.094 0.018 0.000 1.048 104 V CA -0.214 62.130 62.300 0.074 0.000 0.997 104 V CB 0.741 32.603 31.823 0.064 0.000 0.987 104 V HN 0.594 nan 8.190 nan 0.000 0.477 105 L N 5.157 126.334 121.223 -0.077 0.000 2.366 105 L HA 0.619 4.960 4.340 0.002 0.000 0.266 105 L C 0.463 177.273 176.870 -0.100 0.000 1.010 105 L CA -0.405 54.261 54.840 -0.289 0.000 0.879 105 L CB 1.297 42.830 42.059 -0.878 0.000 1.228 105 L HN 0.728 nan 8.230 nan 0.000 0.439 106 A N 1.910 124.772 122.820 0.070 0.000 2.401 106 A HA 0.599 4.920 4.320 0.002 0.000 0.259 106 A C 1.104 178.848 177.584 0.267 0.000 1.103 106 A CA 0.393 52.518 52.037 0.146 0.000 0.789 106 A CB 1.080 20.171 19.000 0.152 0.000 1.035 106 A HN 0.861 nan 8.150 nan 0.000 0.491 107 A N 1.764 124.717 122.820 0.221 0.000 1.898 107 A HA 0.114 4.435 4.320 0.002 0.000 0.214 107 A C 1.118 178.797 177.584 0.160 0.000 1.183 107 A CA 0.888 53.055 52.037 0.217 0.000 0.622 107 A CB -0.120 18.979 19.000 0.166 0.000 0.824 107 A HN 0.784 nan 8.150 nan 0.000 0.444 108 Q N -1.023 118.876 119.800 0.167 0.000 2.248 108 Q HA 0.443 4.784 4.340 0.002 0.000 0.263 108 Q C -0.597 175.486 176.000 0.138 0.000 1.007 108 Q CA -0.464 55.422 55.803 0.138 0.000 0.877 108 Q CB 1.205 30.032 28.738 0.148 0.000 1.315 108 Q HN 0.351 nan 8.270 nan 0.000 0.454 109 Q N 0.109 119.966 119.800 0.094 0.000 2.365 109 Q HA 0.119 4.461 4.340 0.002 0.000 0.203 109 Q C -0.202 175.840 176.000 0.070 0.000 0.929 109 Q CA -0.028 55.823 55.803 0.081 0.000 0.948 109 Q CB 0.508 29.276 28.738 0.050 0.000 1.043 109 Q HN 0.652 nan 8.270 nan 0.000 0.505 110 S N -2.478 113.265 115.700 0.071 0.000 2.643 110 S HA 0.368 4.839 4.470 0.002 0.000 0.266 110 S C -2.703 171.863 174.600 -0.057 0.000 1.130 110 S CA -1.021 57.185 58.200 0.011 0.000 0.817 110 S CB 0.887 64.076 63.200 -0.018 0.000 1.107 110 S HN -0.102 nan 8.310 nan 0.000 0.471 111 P HA 0.351 nan 4.420 nan 0.000 0.262 111 P C 0.183 177.331 177.300 -0.253 0.000 1.304 111 P CA 0.216 63.003 63.100 -0.521 0.000 0.859 111 P CB 0.050 31.171 31.700 -0.965 0.000 1.310 112 E N 0.429 120.549 120.200 -0.132 0.000 2.335 112 E HA 0.121 4.472 4.350 0.002 0.000 0.191 112 E C 0.207 176.782 176.600 -0.041 0.000 1.150 112 E CA 0.054 56.408 56.400 -0.077 0.000 1.001 112 E CB -0.621 29.047 29.700 -0.054 0.000 1.127 112 E HN 0.291 nan 8.360 nan 0.000 0.462 118 Q N 1.197 121.020 119.800 0.038 0.000 2.309 118 Q HA 0.585 4.927 4.340 0.002 0.000 0.264 118 Q C -0.199 175.826 176.000 0.043 0.000 1.008 118 Q CA -0.180 55.647 55.803 0.040 0.000 0.853 118 Q CB 2.046 30.818 28.738 0.056 0.000 1.314 118 Q HN 1.311 nan 8.270 nan 0.000 0.448 119 G N 0.194 109.013 108.800 0.032 0.000 2.537 119 G HA2 0.298 4.259 3.960 0.002 0.000 0.323 119 G HA3 0.298 4.259 3.960 0.002 0.000 0.323 119 G C 0.806 175.736 174.900 0.051 0.000 1.207 119 G CA 0.043 45.164 45.100 0.036 0.000 0.976 119 G HN 0.786 nan 8.290 nan 0.000 0.487 120 T N -1.602 113.008 114.554 0.093 0.000 2.653 120 T HA -0.227 4.124 4.350 0.002 0.000 0.268 120 T C 2.474 177.239 174.700 0.107 0.000 1.035 120 T CA 2.294 64.512 62.100 0.197 0.000 1.154 120 T CB -0.519 68.582 68.868 0.388 0.000 0.862 120 T HN 0.826 nan 8.240 nan 0.000 0.441 121 A N 1.744 124.408 122.820 -0.260 0.000 2.015 121 A HA -0.040 4.282 4.320 0.002 0.000 0.219 121 A C 2.162 179.632 177.584 -0.189 0.000 1.163 121 A CA 1.529 53.213 52.037 -0.590 0.000 0.646 121 A CB -0.576 17.977 19.000 -0.745 0.000 0.806 121 A HN 0.506 nan 8.150 nan 0.000 0.448 122 D N 0.115 120.470 120.400 -0.076 0.000 2.123 122 D HA 0.028 4.669 4.640 0.002 0.000 0.200 122 D C 2.245 178.576 176.300 0.052 0.000 0.976 122 D CA 1.372 55.366 54.000 -0.010 0.000 0.831 122 D CB -0.405 40.396 40.800 0.002 0.000 0.974 122 D HN 0.387 nan 8.370 nan 0.000 0.469 123 A N 0.610 123.488 122.820 0.096 0.000 1.972 123 A HA -0.124 4.198 4.320 0.002 0.000 0.219 123 A C 2.437 180.167 177.584 0.244 0.000 1.169 123 A CA 1.165 53.303 52.037 0.169 0.000 0.635 123 A CB -0.519 18.584 19.000 0.172 0.000 0.810 123 A HN 0.154 nan 8.150 nan 0.000 0.446 124 V N -0.529 119.532 119.914 0.245 0.000 2.407 124 V HA -0.134 3.988 4.120 0.002 0.000 0.245 124 V C 2.535 178.784 176.094 0.259 0.000 1.041 124 V CA 1.796 64.309 62.300 0.355 0.000 1.040 124 V CB -0.746 31.295 31.823 0.363 0.000 0.671 124 V HN 0.587 nan 8.190 nan 0.000 0.455 125 R N -0.027 120.549 120.500 0.127 0.000 2.120 125 R HA -0.231 4.110 4.340 0.002 0.000 0.234 125 R C 2.405 178.724 176.300 0.032 0.000 1.123 125 R CA 1.848 57.990 56.100 0.070 0.000 0.975 125 R CB -0.201 30.116 30.300 0.029 0.000 0.866 125 R HN 0.618 nan 8.270 nan 0.000 0.446 126 Q N -0.763 119.047 119.800 0.017 0.000 2.181 126 Q HA -0.188 4.153 4.340 0.002 0.000 0.205 126 Q C 0.302 176.152 176.000 -0.250 0.000 0.980 126 Q CA 1.556 57.305 55.803 -0.089 0.000 0.862 126 Q CB 0.115 28.790 28.738 -0.105 0.000 0.905 126 Q HN 0.462 nan 8.270 nan 0.000 0.429 127 Y N -0.779 119.342 120.300 -0.299 0.000 2.681 127 Y HA 0.100 4.651 4.550 0.002 0.000 0.267 127 Y C 0.907 175.987 175.900 -1.367 0.000 1.166 127 Y CA -0.537 56.982 58.100 -0.968 0.000 1.209 127 Y CB 0.700 38.420 38.460 -1.234 0.000 1.161 127 Y HN 0.147 nan 8.280 nan 0.000 0.534 128 L N 0.751 121.706 121.223 -0.447 0.000 2.131 128 L HA -0.202 4.139 4.340 0.002 0.000 0.210 128 L C 2.344 179.097 176.870 -0.195 0.000 1.092 128 L CA 1.665 56.396 54.840 -0.182 0.000 0.759 128 L CB -0.702 41.383 42.059 0.044 0.000 0.903 128 L HN 0.565 nan 8.230 nan 0.000 0.435 129 W N -1.835 119.379 121.300 -0.142 0.000 2.392 129 W HA -0.164 4.497 4.660 0.002 0.000 0.279 129 W C 1.818 178.288 176.519 -0.082 0.000 1.225 129 W CA 0.586 57.878 57.345 -0.089 0.000 1.233 129 W CB -0.967 28.430 29.460 -0.106 0.000 1.122 129 W HN 0.203 nan 8.180 nan 0.000 0.561 130 L N -0.351 120.191 121.223 -1.135 0.000 2.145 130 L HA -0.004 4.337 4.340 0.002 0.000 0.201 130 L C 2.787 179.502 176.870 -0.258 0.000 1.075 130 L CA 0.994 55.266 54.840 -0.947 0.000 0.773 130 L CB -0.704 40.411 42.059 -1.574 0.000 0.936 130 L HN -0.215 nan 8.230 nan 0.000 0.451 131 F N 1.094 120.902 119.950 -0.236 0.000 2.126 131 F HA -0.272 4.256 4.527 0.002 0.000 0.299 131 F C 2.514 178.470 175.800 0.259 0.000 1.096 131 F CA 1.215 59.217 58.000 0.004 0.000 1.255 131 F CB -0.282 38.502 39.000 -0.361 0.000 0.997 131 F HN 0.286 nan 8.300 nan 0.000 0.479 132 E N 0.637 121.038 120.200 0.336 0.000 2.478 132 E HA -0.201 4.150 4.350 0.002 0.000 0.198 132 E C 1.327 178.061 176.600 0.223 0.000 1.046 132 E CA 0.922 57.512 56.400 0.317 0.000 0.870 132 E CB -0.315 29.520 29.700 0.225 0.000 0.818 132 E HN 0.344 nan 8.360 nan 0.000 0.527 133 E N 0.576 120.871 120.200 0.159 0.000 2.481 133 E HA 0.014 4.365 4.350 0.002 0.000 0.195 133 E C -0.265 176.311 176.600 -0.041 0.000 1.047 133 E CA 0.199 56.617 56.400 0.031 0.000 0.867 133 E CB 0.157 29.827 29.700 -0.050 0.000 0.858 133 E HN 0.327 nan 8.360 nan 0.000 0.513 134 H N -0.009 119.191 119.070 0.216 0.000 2.562 134 H HA 0.161 4.718 4.556 0.002 0.000 0.314 134 H C -0.305 175.110 175.328 0.144 0.000 1.079 134 H CA 0.006 56.180 56.048 0.211 0.000 1.349 134 H CB 1.182 31.125 29.762 0.303 0.000 1.432 134 H HN -0.114 nan 8.280 nan 0.000 0.479 135 T N 4.714 119.381 114.554 0.189 0.000 3.474 135 T HA 0.234 4.585 4.350 0.002 0.000 0.270 135 T C 0.619 175.371 174.700 0.088 0.000 1.079 135 T CA -0.394 61.772 62.100 0.110 0.000 1.110 135 T CB -1.063 67.851 68.868 0.076 0.000 1.087 135 T HN 0.414 nan 8.240 nan 0.000 0.784 136 V N 1.011 120.956 119.914 0.051 0.000 3.130 136 V HA 0.580 4.702 4.120 0.002 0.000 0.310 136 V C 0.538 176.559 176.094 -0.121 0.000 1.158 136 V CA -1.089 61.190 62.300 -0.035 0.000 1.029 136 V CB 1.843 33.635 31.823 -0.053 0.000 1.057 136 V HN 0.502 nan 8.190 nan 0.000 0.436 137 L N -0.108 121.029 121.223 -0.144 0.000 2.354 137 L HA 0.459 4.800 4.340 0.002 0.000 0.212 137 L C 0.557 177.276 176.870 -0.253 0.000 1.091 137 L CA 0.820 55.569 54.840 -0.151 0.000 0.828 137 L CB 0.192 42.198 42.059 -0.089 0.000 0.973 137 L HN 0.828 nan 8.230 nan 0.000 0.461 138 E N -2.106 117.890 120.200 -0.340 0.000 2.413 138 E HA 0.392 4.743 4.350 0.002 0.000 0.277 138 E C -1.659 174.642 176.600 -0.498 0.000 0.958 138 E CA -0.534 55.596 56.400 -0.450 0.000 0.779 138 E CB 1.709 31.169 29.700 -0.399 0.000 1.278 138 E HN -0.093 nan 8.360 nan 0.000 0.456 139 Y N 0.862 121.025 120.300 -0.228 0.000 2.341 139 Y HA 0.401 4.953 4.550 0.002 0.000 0.337 139 Y C -0.290 175.429 175.900 -0.302 0.000 1.014 139 Y CA -1.006 56.944 58.100 -0.250 0.000 1.111 139 Y CB 1.315 39.636 38.460 -0.232 0.000 1.194 139 Y HN 0.175 nan 8.280 nan 0.000 0.462 140 L N 5.810 126.947 121.223 -0.143 0.000 2.262 140 L HA 0.411 4.753 4.340 0.002 0.000 0.288 140 L C -1.206 175.534 176.870 -0.217 0.000 1.035 140 L CA -0.695 54.000 54.840 -0.242 0.000 0.820 140 L CB 0.304 42.174 42.059 -0.316 0.000 1.204 140 L HN 0.606 nan 8.230 nan 0.000 0.424 141 I N 6.701 127.167 120.570 -0.173 0.000 2.307 141 I HA 0.353 4.524 4.170 0.002 0.000 0.289 141 I C 0.030 176.045 176.117 -0.171 0.000 1.021 141 I CA -0.300 60.897 61.300 -0.172 0.000 1.224 141 I CB 1.106 39.004 38.000 -0.170 0.000 1.376 141 I HN 0.487 nan 8.210 nan 0.000 0.470 142 L N 4.617 125.740 121.223 -0.166 0.000 2.319 142 L HA 0.830 5.171 4.340 0.002 0.000 0.267 142 L C 0.457 177.258 176.870 -0.115 0.000 1.011 142 L CA -0.908 53.855 54.840 -0.130 0.000 0.818 142 L CB 1.882 43.884 42.059 -0.095 0.000 1.316 142 L HN 0.600 nan 8.230 nan 0.000 0.432 143 A N 0.237 122.960 122.820 -0.162 0.000 2.279 143 A HA 0.620 4.941 4.320 0.002 0.000 0.303 143 A C 0.686 178.139 177.584 -0.218 0.000 1.108 143 A CA 0.024 51.908 52.037 -0.255 0.000 0.830 143 A CB 0.816 19.469 19.000 -0.578 0.000 1.106 143 A HN 0.892 nan 8.150 nan 0.000 0.493 144 G N 0.270 108.977 108.800 -0.155 0.000 3.820 144 G HA2 0.423 4.385 3.960 0.002 0.000 0.293 144 G HA3 0.423 4.385 3.960 0.002 0.000 0.293 144 G C -0.379 174.486 174.900 -0.060 0.000 1.152 144 G CA 0.512 45.566 45.100 -0.076 0.000 0.921 144 G HN 0.821 nan 8.290 nan 0.000 0.544 145 D N -1.580 118.744 120.400 -0.127 0.000 3.404 145 D HA 0.071 4.713 4.640 0.002 0.000 0.329 145 D C -0.590 175.760 176.300 0.083 0.000 1.421 145 D CA -0.488 53.505 54.000 -0.010 0.000 0.742 145 D CB -1.283 39.524 40.800 0.013 0.000 1.290 145 D HN 0.407 nan 8.370 nan 0.000 0.600 146 H N -0.002 119.067 119.070 -0.001 0.000 2.637 146 H HA 0.426 4.983 4.556 0.002 0.000 0.363 146 H C -0.752 174.542 175.328 -0.057 0.000 1.131 146 H CA -1.137 54.827 56.048 -0.140 0.000 1.183 146 H CB 2.894 32.610 29.762 -0.076 0.000 1.637 146 H HN -0.001 nan 8.280 nan 0.000 0.531 147 L N 5.835 126.958 121.223 -0.167 0.000 2.264 147 L HA 0.331 4.673 4.340 0.002 0.000 0.287 147 L C -1.521 175.185 176.870 -0.273 0.000 1.039 147 L CA -0.286 54.340 54.840 -0.357 0.000 0.829 147 L CB -0.338 41.465 42.059 -0.425 0.000 1.211 147 L HN 0.836 nan 8.230 nan 0.000 0.427 148 Y N 2.841 122.833 120.300 -0.513 0.000 2.717 148 Y HA 0.454 5.005 4.550 0.002 0.000 0.345 148 Y C -1.507 174.478 175.900 0.142 0.000 1.187 148 Y CA -1.332 56.730 58.100 -0.063 0.000 1.128 148 Y CB 0.996 39.552 38.460 0.159 0.000 1.360 148 Y HN 0.538 nan 8.280 nan 0.000 0.467 149 R N 3.827 124.468 120.500 0.235 0.000 2.437 149 R HA 0.761 5.103 4.340 0.002 0.000 0.310 149 R C -1.704 174.598 176.300 0.004 0.000 0.955 149 R CA -0.858 55.240 56.100 -0.003 0.000 0.851 149 R CB 1.622 31.970 30.300 0.080 0.000 1.161 149 R HN 0.995 nan 8.270 nan 0.000 0.446 150 M N 3.506 122.934 119.600 -0.288 0.000 2.371 150 M HA 0.239 4.720 4.480 0.002 0.000 0.287 150 M C -1.883 174.151 176.300 -0.444 0.000 1.149 150 M CA -0.728 54.431 55.300 -0.234 0.000 0.929 150 M CB 2.267 34.716 32.600 -0.252 0.000 1.683 150 M HN 0.621 nan 8.290 nan 0.000 0.470 151 D N 2.790 123.086 120.400 -0.174 0.000 2.411 151 D HA 0.197 4.838 4.640 0.002 0.000 0.225 151 D C -0.173 176.098 176.300 -0.047 0.000 1.156 151 D CA 0.039 53.953 54.000 -0.143 0.000 0.874 151 D CB 0.452 41.243 40.800 -0.015 0.000 1.034 151 D HN 0.500 nan 8.370 nan 0.000 0.502 152 Y N 2.017 122.350 120.300 0.055 0.000 2.574 152 Y HA -0.017 4.534 4.550 0.002 0.000 0.294 152 Y C 1.826 177.750 175.900 0.041 0.000 1.142 152 Y CA 0.485 58.641 58.100 0.093 0.000 1.314 152 Y CB -0.324 38.182 38.460 0.077 0.000 0.991 152 Y HN 0.545 nan 8.280 nan 0.000 0.555 153 E N 0.276 120.558 120.200 0.136 0.000 2.106 153 E HA -0.161 4.190 4.350 0.002 0.000 0.192 153 E C 1.849 178.468 176.600 0.031 0.000 0.984 153 E CA 0.976 57.411 56.400 0.059 0.000 0.806 153 E CB -0.065 29.657 29.700 0.037 0.000 0.750 153 E HN 0.466 nan 8.360 nan 0.000 0.458 154 K N 0.056 120.486 120.400 0.051 0.000 2.217 154 K HA -0.087 4.234 4.320 0.002 0.000 0.202 154 K C 1.920 178.426 176.600 -0.157 0.000 1.051 154 K CA 0.565 56.872 56.287 0.034 0.000 0.952 154 K CB -0.070 32.518 32.500 0.147 0.000 0.736 154 K HN 0.072 nan 8.250 nan 0.000 0.453 155 F N 2.024 121.694 119.950 -0.467 0.000 2.113 155 F HA -0.068 4.460 4.527 0.002 0.000 0.297 155 F C 1.743 177.306 175.800 -0.395 0.000 1.103 155 F CA 1.004 58.499 58.000 -0.841 0.000 1.248 155 F CB -0.376 38.379 39.000 -0.409 0.000 0.999 155 F HN -0.170 nan 8.300 nan 0.000 0.475 156 I N 0.129 120.544 120.570 -0.259 0.000 2.439 156 I HA -0.264 3.907 4.170 0.002 0.000 0.251 156 I C 2.575 178.622 176.117 -0.116 0.000 1.139 156 I CA 1.234 62.366 61.300 -0.281 0.000 1.438 156 I CB -0.624 37.256 38.000 -0.200 0.000 1.085 156 I HN 0.242 nan 8.210 nan 0.000 0.427 157 Q N 1.026 120.783 119.800 -0.072 0.000 2.096 157 Q HA -0.245 4.096 4.340 0.002 0.000 0.204 157 Q C 2.353 178.351 176.000 -0.004 0.000 0.982 157 Q CA 1.973 57.763 55.803 -0.021 0.000 0.850 157 Q CB -0.119 28.623 28.738 0.007 0.000 0.901 157 Q HN 0.570 nan 8.270 nan 0.000 0.422 158 A N -0.404 122.412 122.820 -0.005 0.000 1.972 158 A HA -0.228 4.093 4.320 0.002 0.000 0.219 158 A C 1.704 179.309 177.584 0.035 0.000 1.169 158 A CA 1.761 53.837 52.037 0.064 0.000 0.635 158 A CB -0.804 18.307 19.000 0.184 0.000 0.810 158 A HN 0.652 nan 8.150 nan 0.000 0.446 159 H N -0.475 118.522 119.070 -0.122 0.000 2.389 159 H HA 0.032 4.589 4.556 0.002 0.000 0.299 159 H C 2.197 177.468 175.328 -0.094 0.000 1.081 159 H CA 1.818 57.782 56.048 -0.139 0.000 1.345 159 H CB 0.003 29.600 29.762 -0.276 0.000 1.393 159 H HN 0.429 nan 8.280 nan 0.000 0.520 160 R N 0.035 120.506 120.500 -0.047 0.000 2.100 160 R HA -0.011 4.330 4.340 0.002 0.000 0.220 160 R C 2.088 178.340 176.300 -0.079 0.000 1.091 160 R CA 1.264 57.321 56.100 -0.072 0.000 0.986 160 R CB 0.087 30.379 30.300 -0.012 0.000 0.888 160 R HN 0.537 nan 8.270 nan 0.000 0.444 161 E N 0.125 120.297 120.200 -0.046 0.000 2.208 161 E HA -0.101 4.250 4.350 0.002 0.000 0.193 161 E C 1.557 178.135 176.600 -0.038 0.000 0.988 161 E CA 1.563 57.947 56.400 -0.027 0.000 0.828 161 E CB 0.085 29.787 29.700 0.003 0.000 0.763 161 E HN 0.359 nan 8.360 nan 0.000 0.478 162 T N -1.515 113.004 114.554 -0.058 0.000 3.107 162 T HA -0.001 4.350 4.350 0.002 0.000 0.249 162 T C 0.550 175.190 174.700 -0.099 0.000 1.096 162 T CA 0.460 62.527 62.100 -0.055 0.000 1.012 162 T CB 0.023 68.873 68.868 -0.030 0.000 0.977 162 T HN 0.029 nan 8.240 nan 0.000 0.527 163 D N 0.901 121.213 120.400 -0.147 0.000 2.708 163 D HA -0.162 4.479 4.640 0.002 0.000 0.236 163 D C 0.200 176.369 176.300 -0.219 0.000 1.146 163 D CA 0.625 54.525 54.000 -0.167 0.000 0.662 163 D CB -1.438 39.308 40.800 -0.090 0.000 1.059 163 D HN 0.913 nan 8.370 nan 0.000 0.428 164 A N 0.002 122.598 122.820 -0.373 0.000 2.386 164 A HA 0.333 4.655 4.320 0.002 0.000 0.248 164 A C 1.276 178.680 177.584 -0.301 0.000 1.082 164 A CA 0.310 52.149 52.037 -0.330 0.000 0.789 164 A CB 0.533 19.350 19.000 -0.304 0.000 1.025 164 A HN 0.278 nan 8.150 nan 0.000 0.490 165 D N 0.007 120.370 120.400 -0.062 0.000 2.262 165 D HA 0.186 4.827 4.640 0.002 0.000 0.212 165 D C 0.081 176.483 176.300 0.170 0.000 0.964 165 D CA 1.344 55.371 54.000 0.045 0.000 0.875 165 D CB 0.234 41.054 40.800 0.033 0.000 0.996 165 D HN 0.503 nan 8.370 nan 0.000 0.497 166 I N 0.188 120.841 120.570 0.139 0.000 2.607 166 I HA 0.157 4.328 4.170 0.002 0.000 0.290 166 I C -0.881 175.342 176.117 0.177 0.000 1.129 166 I CA -0.305 61.078 61.300 0.138 0.000 1.042 166 I CB 2.743 40.758 38.000 0.025 0.000 1.242 166 I HN -0.371 nan 8.210 nan 0.000 0.421 167 T N 5.102 119.788 114.554 0.219 0.000 2.809 167 T HA 0.496 4.847 4.350 0.002 0.000 0.284 167 T C -0.448 174.481 174.700 0.381 0.000 0.992 167 T CA -0.464 61.794 62.100 0.263 0.000 0.957 167 T CB 1.761 70.761 68.868 0.220 0.000 0.942 167 T HN 0.158 nan 8.240 nan 0.000 0.439 168 V N 2.827 122.977 119.914 0.392 0.000 2.398 168 V HA 0.688 4.809 4.120 0.002 0.000 0.286 168 V C 0.526 176.780 176.094 0.266 0.000 1.026 168 V CA -1.136 61.392 62.300 0.380 0.000 0.868 168 V CB 1.312 33.319 31.823 0.306 0.000 0.982 168 V HN 1.074 nan 8.190 nan 0.000 0.443 169 A N 4.111 126.941 122.820 0.018 0.000 2.409 169 A HA 0.804 5.125 4.320 0.002 0.000 0.262 169 A C 0.342 177.790 177.584 -0.227 0.000 1.113 169 A CA 0.387 52.280 52.037 -0.239 0.000 0.790 169 A CB 0.351 18.935 19.000 -0.695 0.000 1.046 169 A HN 1.434 nan 8.150 nan 0.000 0.496 170 A N 1.756 124.462 122.820 -0.190 0.000 2.532 170 A HA 0.878 5.200 4.320 0.002 0.000 0.290 170 A C -0.994 176.445 177.584 -0.242 0.000 1.143 170 A CA -0.457 51.454 52.037 -0.211 0.000 0.728 170 A CB 1.096 20.046 19.000 -0.084 0.000 1.317 170 A HN 2.027 nan 8.150 nan 0.000 0.414 171 L N -3.808 117.264 121.223 -0.253 0.000 2.765 171 L HA 0.795 5.136 4.340 0.002 0.000 0.263 171 L C -3.207 173.556 176.870 -0.179 0.000 1.068 171 L CA -2.301 52.409 54.840 -0.216 0.000 0.903 171 L CB 0.203 42.118 42.059 -0.240 0.000 1.512 171 L HN 0.289 nan 8.230 nan 0.000 0.404 172 P HA 0.555 nan 4.420 nan 0.000 0.271 172 P C -0.998 176.241 177.300 -0.102 0.000 1.216 172 P CA 0.127 63.172 63.100 -0.092 0.000 0.771 172 P CB 0.714 32.369 31.700 -0.076 0.000 0.864 173 M N 3.036 122.610 119.600 -0.043 0.000 2.393 173 M HA 0.278 4.759 4.480 0.002 0.000 0.299 173 M C -0.885 175.481 176.300 0.110 0.000 1.103 173 M CA -0.764 54.495 55.300 -0.068 0.000 0.910 173 M CB 1.508 33.964 32.600 -0.241 0.000 1.659 173 M HN 0.304 nan 8.290 nan 0.000 0.445 174 D N 2.186 122.625 120.400 0.065 0.000 2.377 174 D HA 0.040 4.682 4.640 0.002 0.000 0.245 174 D C -0.034 176.385 176.300 0.199 0.000 1.196 174 D CA -0.231 53.851 54.000 0.137 0.000 0.962 174 D CB 0.803 41.647 40.800 0.073 0.000 1.127 174 D HN 0.848 nan 8.370 nan 0.000 0.471 175 E N -0.440 119.914 120.200 0.256 0.000 2.208 175 E HA -0.165 4.186 4.350 0.002 0.000 0.193 175 E C 1.772 178.415 176.600 0.070 0.000 0.988 175 E CA 0.427 56.985 56.400 0.263 0.000 0.828 175 E CB 0.195 30.084 29.700 0.316 0.000 0.763 175 E HN 0.282 nan 8.360 nan 0.000 0.478 176 K N 1.021 121.462 120.400 0.068 0.000 2.025 176 K HA -0.127 4.195 4.320 0.002 0.000 0.207 176 K C 1.913 178.539 176.600 0.043 0.000 1.049 176 K CA 1.321 57.637 56.287 0.049 0.000 0.933 176 K CB -0.012 32.521 32.500 0.055 0.000 0.714 176 K HN 0.101 nan 8.250 nan 0.000 0.438 177 R N -0.280 120.261 120.500 0.068 0.000 2.200 177 R HA 0.111 4.452 4.340 0.002 0.000 0.208 177 R C 2.259 178.667 176.300 0.181 0.000 1.033 177 R CA 0.590 56.789 56.100 0.166 0.000 1.000 177 R CB -0.187 30.289 30.300 0.294 0.000 0.906 177 R HN 0.169 nan 8.270 nan 0.000 0.462 178 A N 1.346 124.120 122.820 -0.076 0.000 2.023 178 A HA -0.280 4.041 4.320 0.002 0.000 0.223 178 A C 2.125 179.616 177.584 -0.155 0.000 1.180 178 A CA 2.440 54.275 52.037 -0.336 0.000 0.659 178 A CB -1.021 17.302 19.000 -1.128 0.000 0.817 178 A HN 0.483 nan 8.150 nan 0.000 0.466 179 T N -1.612 112.890 114.554 -0.086 0.000 2.777 179 T HA 0.125 4.477 4.350 0.002 0.000 0.266 179 T C 1.878 176.560 174.700 -0.029 0.000 1.040 179 T CA 1.260 63.324 62.100 -0.061 0.000 1.141 179 T CB -0.577 68.263 68.868 -0.045 0.000 0.868 179 T HN 0.727 nan 8.240 nan 0.000 0.444 180 A N 0.419 123.226 122.820 -0.022 0.000 2.239 180 A HA 0.410 4.731 4.320 0.002 0.000 0.209 180 A C 0.269 177.626 177.584 -0.379 0.000 1.171 180 A CA 0.157 52.067 52.037 -0.211 0.000 0.768 180 A CB -0.730 18.068 19.000 -0.338 0.000 0.790 180 A HN 0.473 nan 8.150 nan 0.000 0.478 181 F N -1.947 117.964 119.950 -0.065 0.000 2.618 181 F HA 0.604 5.132 4.527 0.002 0.000 0.332 181 F C 0.870 176.612 175.800 -0.097 0.000 1.061 181 F CA -1.065 56.907 58.000 -0.048 0.000 0.974 181 F CB 0.983 39.949 39.000 -0.057 0.000 1.310 181 F HN -0.040 nan 8.300 nan 0.000 0.491 182 G N 1.491 110.386 108.800 0.159 0.000 2.339 182 G HA2 0.583 4.545 3.960 0.002 0.000 0.287 182 G HA3 0.583 4.545 3.960 0.002 0.000 0.287 182 G C -1.041 173.718 174.900 -0.236 0.000 1.163 182 G CA -0.415 44.623 45.100 -0.104 0.000 0.872 182 G HN 0.479 nan 8.290 nan 0.000 0.464 183 L N 1.838 122.800 121.223 -0.435 0.000 2.334 183 L HA 0.775 5.116 4.340 0.002 0.000 0.270 183 L C 0.487 177.152 176.870 -0.341 0.000 1.018 183 L CA -0.942 53.735 54.840 -0.270 0.000 0.811 183 L CB 2.078 44.052 42.059 -0.141 0.000 1.271 183 L HN 0.669 nan 8.230 nan 0.000 0.443 184 M N -0.115 119.440 119.600 -0.074 0.000 2.716 184 M HA 0.631 5.112 4.480 0.002 0.000 0.278 184 M C -1.813 174.525 176.300 0.063 0.000 1.281 184 M CA -0.997 54.329 55.300 0.043 0.000 0.814 184 M CB 2.774 35.507 32.600 0.221 0.000 1.719 184 M HN 0.291 nan 8.290 nan 0.000 0.457 185 K N 1.971 122.422 120.400 0.084 0.000 2.443 185 K HA 0.742 5.063 4.320 0.002 0.000 0.252 185 K C -1.406 175.234 176.600 0.067 0.000 0.933 185 K CA -0.649 55.672 56.287 0.058 0.000 0.792 185 K CB 3.042 35.570 32.500 0.046 0.000 1.185 185 K HN 0.831 nan 8.250 nan 0.000 0.425 186 I N -1.193 119.405 120.570 0.046 0.000 2.740 186 I HA 0.486 4.658 4.170 0.002 0.000 0.303 186 I C -0.270 175.865 176.117 0.029 0.000 1.044 186 I CA -0.993 60.334 61.300 0.046 0.000 1.064 186 I CB 1.742 39.768 38.000 0.043 0.000 1.249 186 I HN 0.513 nan 8.210 nan 0.000 0.433 187 D N 2.545 122.963 120.400 0.030 0.000 2.447 187 D HA 0.026 4.667 4.640 0.002 0.000 0.265 187 D C 0.864 177.173 176.300 0.016 0.000 1.250 187 D CA -0.279 53.733 54.000 0.021 0.000 1.046 187 D CB 0.426 41.239 40.800 0.022 0.000 1.095 187 D HN 0.829 nan 8.370 nan 0.000 0.555 188 E N -0.762 119.444 120.200 0.011 0.000 2.333 188 E HA -0.205 4.146 4.350 0.002 0.000 0.198 188 E C 0.607 177.213 176.600 0.011 0.000 1.007 188 E CA 0.866 57.270 56.400 0.007 0.000 0.845 188 E CB -0.186 29.516 29.700 0.004 0.000 0.766 188 E HN 0.389 nan 8.360 nan 0.000 0.507 189 E N 0.153 120.363 120.200 0.017 0.000 2.479 189 E HA 0.071 4.422 4.350 0.002 0.000 0.193 189 E C 1.306 177.926 176.600 0.034 0.000 1.049 189 E CA 0.655 57.069 56.400 0.023 0.000 0.870 189 E CB 0.849 30.562 29.700 0.021 0.000 0.944 189 E HN 0.519 nan 8.360 nan 0.000 0.492 190 G N 2.389 111.209 108.800 0.033 0.000 2.176 190 G HA2 -0.347 3.614 3.960 0.002 0.000 0.253 190 G HA3 -0.347 3.614 3.960 0.002 0.000 0.253 190 G C 0.502 175.438 174.900 0.061 0.000 0.979 190 G CA 0.367 45.495 45.100 0.046 0.000 0.641 190 G HN 0.325 nan 8.290 nan 0.000 0.530 191 R N 0.415 120.945 120.500 0.051 0.000 2.679 191 R HA 0.475 4.816 4.340 0.002 0.000 0.268 191 R C 0.483 176.821 176.300 0.064 0.000 1.044 191 R CA -0.302 55.830 56.100 0.054 0.000 1.105 191 R CB 0.106 30.429 30.300 0.038 0.000 0.989 191 R HN 0.266 nan 8.270 nan 0.000 0.447 192 I N 5.932 126.548 120.570 0.077 0.000 2.337 192 I HA 0.016 4.187 4.170 0.002 0.000 0.291 192 I C 0.767 176.937 176.117 0.088 0.000 1.046 192 I CA -0.348 61.012 61.300 0.099 0.000 1.324 192 I CB 1.207 39.284 38.000 0.128 0.000 1.409 192 I HN 0.692 nan 8.210 nan 0.000 0.494 193 I N 4.019 124.641 120.570 0.087 0.000 3.339 193 I HA 0.161 4.333 4.170 0.002 0.000 0.285 193 I C 0.650 176.822 176.117 0.091 0.000 1.201 193 I CA 0.979 62.324 61.300 0.074 0.000 1.434 193 I CB -0.292 37.741 38.000 0.054 0.000 1.152 193 I HN 0.500 nan 8.210 nan 0.000 0.443 194 E N 0.446 120.714 120.200 0.114 0.000 2.275 194 E HA 0.395 4.747 4.350 0.002 0.000 0.270 194 E C -1.679 175.035 176.600 0.190 0.000 0.882 194 E CA -0.474 56.000 56.400 0.124 0.000 0.758 194 E CB 3.067 32.813 29.700 0.075 0.000 1.195 194 E HN -0.100 nan 8.360 nan 0.000 0.419 195 F N 1.327 121.302 119.950 0.042 0.000 2.576 195 F HA 0.688 5.216 4.527 0.002 0.000 0.313 195 F C -1.371 174.455 175.800 0.044 0.000 1.078 195 F CA -0.584 57.444 58.000 0.046 0.000 0.921 195 F CB 1.798 40.824 39.000 0.043 0.000 1.232 195 F HN 0.495 nan 8.300 nan 0.000 0.459 196 A N 4.072 126.478 122.820 -0.691 0.000 2.456 196 A HA 0.528 4.849 4.320 0.002 0.000 0.288 196 A C -1.624 175.666 177.584 -0.490 0.000 1.042 196 A CA -0.635 51.187 52.037 -0.357 0.000 0.738 196 A CB 1.219 20.107 19.000 -0.186 0.000 1.266 196 A HN 0.640 nan 8.150 nan 0.000 0.407 197 E N 2.005 122.109 120.200 -0.160 0.000 2.152 197 E HA 0.437 4.788 4.350 0.002 0.000 0.285 197 E C -0.149 176.427 176.600 -0.040 0.000 1.043 197 E CA 0.056 56.431 56.400 -0.042 0.000 0.839 197 E CB -0.003 29.782 29.700 0.141 0.000 1.069 197 E HN 0.465 nan 8.360 nan 0.000 0.399 198 K N 3.514 123.884 120.400 -0.050 0.000 3.177 198 K HA -0.182 4.139 4.320 0.002 0.000 0.266 198 K C -2.119 174.452 176.600 -0.048 0.000 0.937 198 K CA 0.758 57.020 56.287 -0.041 0.000 0.702 198 K CB -1.458 31.028 32.500 -0.024 0.000 1.365 198 K HN 0.565 nan 8.250 nan 0.000 0.466 199 P HA -0.083 nan 4.420 nan 0.000 0.272 199 P C -0.447 176.828 177.300 -0.043 0.000 1.254 199 P CA 0.242 63.313 63.100 -0.048 0.000 0.795 199 P CB 0.651 32.319 31.700 -0.052 0.000 1.022 200 Q N -2.184 117.603 119.800 -0.020 0.000 2.685 200 Q HA 0.535 4.877 4.340 0.002 0.000 0.301 200 Q C 0.143 176.147 176.000 0.006 0.000 0.924 200 Q CA -0.704 55.092 55.803 -0.011 0.000 0.755 200 Q CB 0.451 29.183 28.738 -0.011 0.000 1.470 200 Q HN 0.694 nan 8.270 nan 0.000 0.434 201 G N 1.067 109.874 108.800 0.013 0.000 2.574 201 G HA2 -0.398 3.564 3.960 0.002 0.000 0.286 201 G HA3 -0.398 3.564 3.960 0.002 0.000 0.286 201 G C 0.509 175.427 174.900 0.029 0.000 1.212 201 G CA 0.730 45.842 45.100 0.020 0.000 0.979 201 G HN 0.805 nan 8.290 nan 0.000 0.557 202 E N -0.155 120.061 120.200 0.025 0.000 2.118 202 E HA -0.208 4.144 4.350 0.002 0.000 0.195 202 E C 2.548 179.168 176.600 0.035 0.000 0.992 202 E CA 1.425 57.842 56.400 0.029 0.000 0.804 202 E CB -0.139 29.574 29.700 0.022 0.000 0.741 202 E HN 0.575 nan 8.360 nan 0.000 0.458 203 Q N 0.700 120.516 119.800 0.028 0.000 2.135 203 Q HA -0.206 4.135 4.340 0.002 0.000 0.204 203 Q C 2.294 178.320 176.000 0.042 0.000 0.981 203 Q CA 1.059 56.878 55.803 0.027 0.000 0.856 203 Q CB -0.026 28.720 28.738 0.013 0.000 0.902 203 Q HN 0.224 nan 8.270 nan 0.000 0.425 204 L N 0.592 121.841 121.223 0.044 0.000 2.056 204 L HA -0.178 4.163 4.340 0.002 0.000 0.207 204 L C 2.136 179.125 176.870 0.198 0.000 1.078 204 L CA 1.733 56.614 54.840 0.068 0.000 0.749 204 L CB -0.396 41.675 42.059 0.020 0.000 0.901 204 L HN 0.198 nan 8.230 nan 0.000 0.433 205 Q N -0.150 119.738 119.800 0.147 0.000 2.224 205 Q HA -0.000 4.341 4.340 0.002 0.000 0.203 205 Q C 2.210 178.264 176.000 0.090 0.000 0.970 205 Q CA 1.339 57.226 55.803 0.140 0.000 0.865 205 Q CB -0.507 28.279 28.738 0.079 0.000 0.922 205 Q HN 0.676 nan 8.270 nan 0.000 0.445 206 A N 0.040 122.905 122.820 0.076 0.000 2.119 206 A HA -0.048 4.273 4.320 0.002 0.000 0.217 206 A C 1.841 179.458 177.584 0.055 0.000 1.153 206 A CA 0.731 52.796 52.037 0.046 0.000 0.692 206 A CB -0.112 18.910 19.000 0.037 0.000 0.799 206 A HN 0.153 nan 8.150 nan 0.000 0.458 207 M N 0.006 119.678 119.600 0.120 0.000 2.514 207 M HA 0.118 4.599 4.480 0.002 0.000 0.258 207 M C 0.315 176.667 176.300 0.087 0.000 1.119 207 M CA 0.419 55.806 55.300 0.145 0.000 1.111 207 M CB -0.756 31.972 32.600 0.213 0.000 1.390 207 M HN 0.207 nan 8.290 nan 0.000 0.475 208 K N 0.920 121.286 120.400 -0.056 0.000 2.511 208 K HA 0.147 4.468 4.320 0.002 0.000 0.280 208 K C -0.246 176.204 176.600 -0.251 0.000 1.008 208 K CA 0.195 56.199 56.287 -0.472 0.000 1.050 208 K CB 0.957 33.203 32.500 -0.423 0.000 0.889 208 K HN -0.047 nan 8.250 nan 0.000 0.484 209 V N 1.694 121.444 119.914 -0.274 0.000 3.182 209 V HA 0.114 4.235 4.120 0.002 0.000 0.308 209 V C -1.239 174.767 176.094 -0.146 0.000 1.240 209 V CA -0.887 61.325 62.300 -0.147 0.000 1.063 209 V CB 2.241 34.017 31.823 -0.080 0.000 1.076 209 V HN 0.866 nan 8.190 nan 0.000 0.446 210 D N 1.652 121.995 120.400 -0.095 0.000 2.374 210 D HA 0.080 4.721 4.640 0.002 0.000 0.240 210 D C 0.431 176.687 176.300 -0.074 0.000 1.229 210 D CA 0.048 53.999 54.000 -0.083 0.000 0.895 210 D CB 1.127 41.891 40.800 -0.060 0.000 1.046 210 D HN 0.756 nan 8.370 nan 0.000 0.498 211 T N 0.773 115.276 114.554 -0.085 0.000 3.418 211 T HA 0.087 4.439 4.350 0.002 0.000 0.239 211 T C 1.134 175.797 174.700 -0.062 0.000 0.905 211 T CA -0.396 61.661 62.100 -0.072 0.000 0.929 211 T CB 0.165 68.986 68.868 -0.078 0.000 1.121 211 T HN 0.155 nan 8.240 nan 0.000 0.608 212 T N 0.878 115.399 114.554 -0.055 0.000 3.040 212 T HA 0.289 4.640 4.350 0.002 0.000 0.252 212 T C 1.578 176.252 174.700 -0.043 0.000 1.064 212 T CA -0.193 61.879 62.100 -0.047 0.000 1.110 212 T CB -0.116 68.727 68.868 -0.041 0.000 0.921 212 T HN 0.499 nan 8.240 nan 0.000 0.480 213 I N 1.141 121.686 120.570 -0.042 0.000 2.756 213 I HA 0.032 4.203 4.170 0.002 0.000 0.262 213 I C 1.330 177.421 176.117 -0.044 0.000 1.225 213 I CA 0.912 62.190 61.300 -0.037 0.000 1.472 213 I CB 0.056 38.038 38.000 -0.030 0.000 1.094 213 I HN 0.219 nan 8.210 nan 0.000 0.454 214 L N 0.052 121.243 121.223 -0.054 0.000 2.509 214 L HA 0.209 4.550 4.340 0.002 0.000 0.222 214 L C 1.691 178.519 176.870 -0.070 0.000 1.123 214 L CA 0.867 55.666 54.840 -0.068 0.000 0.856 214 L CB -0.252 41.761 42.059 -0.077 0.000 0.985 214 L HN 0.494 nan 8.230 nan 0.000 0.456 215 G N -0.157 108.608 108.800 -0.058 0.000 2.284 215 G HA2 -0.206 3.755 3.960 0.002 0.000 0.201 215 G HA3 -0.206 3.755 3.960 0.002 0.000 0.201 215 G C 0.274 175.143 174.900 -0.051 0.000 0.998 215 G CA -0.576 44.491 45.100 -0.054 0.000 0.651 215 G HN 0.101 nan 8.290 nan 0.000 0.489 216 L N 2.656 123.846 121.223 -0.055 0.000 2.559 216 L HA 0.168 4.509 4.340 0.002 0.000 0.274 216 L C 1.958 178.803 176.870 -0.042 0.000 1.205 216 L CA 0.201 55.011 54.840 -0.050 0.000 0.907 216 L CB 0.301 42.329 42.059 -0.053 0.000 1.153 216 L HN 0.516 nan 8.230 nan 0.000 0.490 217 D N 2.250 122.628 120.400 -0.037 0.000 2.469 217 D HA -0.302 4.339 4.640 0.002 0.000 0.216 217 D C 0.967 177.248 176.300 -0.032 0.000 1.104 217 D CA 2.203 56.184 54.000 -0.031 0.000 0.950 217 D CB -0.038 40.746 40.800 -0.027 0.000 1.283 217 D HN 0.786 nan 8.370 nan 0.000 0.502 218 D N -2.491 117.890 120.400 -0.031 0.000 1.520 218 D HA -0.069 4.573 4.640 0.002 0.000 0.776 218 D C 1.420 177.701 176.300 -0.031 0.000 0.570 218 D CA 0.100 54.081 54.000 -0.032 0.000 1.290 218 D CB -0.452 40.331 40.800 -0.028 0.000 1.181 218 D HN 0.055 nan 8.370 nan 0.000 0.425 219 K N 0.906 121.291 120.400 -0.026 0.000 2.025 219 K HA 0.110 4.431 4.320 0.002 0.000 0.207 219 K C 1.765 178.351 176.600 -0.023 0.000 1.049 219 K CA 1.057 57.331 56.287 -0.022 0.000 0.933 219 K CB 0.007 32.497 32.500 -0.017 0.000 0.714 219 K HN -0.022 nan 8.250 nan 0.000 0.438 220 R N 0.240 120.725 120.500 -0.025 0.000 2.317 220 R HA 0.272 4.613 4.340 0.002 0.000 0.208 220 R C 1.566 177.845 176.300 -0.034 0.000 0.914 220 R CA 0.603 56.689 56.100 -0.024 0.000 1.060 220 R CB -0.017 30.270 30.300 -0.021 0.000 1.015 220 R HN 0.221 nan 8.270 nan 0.000 0.498 221 A N 1.056 123.851 122.820 -0.042 0.000 1.984 221 A HA -0.006 4.315 4.320 0.002 0.000 0.214 221 A C 1.603 179.145 177.584 -0.071 0.000 1.173 221 A CA 0.727 52.731 52.037 -0.056 0.000 0.673 221 A CB 0.150 19.117 19.000 -0.055 0.000 0.830 221 A HN -0.041 nan 8.150 nan 0.000 0.453 222 K N 0.170 120.534 120.400 -0.061 0.000 2.426 222 K HA 0.055 4.377 4.320 0.002 0.000 0.193 222 K C 1.333 177.898 176.600 -0.059 0.000 1.028 222 K CA 0.558 56.802 56.287 -0.071 0.000 1.047 222 K CB 0.175 32.643 32.500 -0.055 0.000 0.821 222 K HN 0.667 nan 8.250 nan 0.000 0.513 223 E N 0.302 120.478 120.200 -0.040 0.000 2.385 223 E HA 0.074 4.425 4.350 0.002 0.000 0.194 223 E C -0.099 176.499 176.600 -0.003 0.000 1.013 223 E CA 0.349 56.739 56.400 -0.016 0.000 0.866 223 E CB 0.460 30.155 29.700 -0.008 0.000 0.832 223 E HN 0.124 nan 8.360 nan 0.000 0.500 224 M N 1.569 121.153 119.600 -0.027 0.000 2.151 224 M HA 0.216 4.697 4.480 0.002 0.000 0.229 224 M C -2.467 173.788 176.300 -0.075 0.000 1.029 224 M CA -1.168 54.130 55.300 -0.003 0.000 0.765 224 M CB 2.366 34.965 32.600 -0.001 0.000 1.969 224 M HN -0.205 nan 8.290 nan 0.000 0.352 225 P HA 0.256 nan 4.420 nan 0.000 0.236 225 P C -0.962 175.978 177.300 -0.600 0.000 1.709 225 P CA 0.184 63.051 63.100 -0.388 0.000 0.942 225 P CB -0.351 31.066 31.700 -0.471 0.000 1.615 226 F N -0.019 119.888 119.950 -0.072 0.000 2.576 226 F HA 0.465 4.994 4.527 0.002 0.000 0.313 226 F C 0.535 176.268 175.800 -0.113 0.000 1.078 226 F CA -1.163 56.785 58.000 -0.087 0.000 0.921 226 F CB 1.929 40.871 39.000 -0.096 0.000 1.232 226 F HN -0.258 nan 8.300 nan 0.000 0.459 227 I N 2.877 123.515 120.570 0.113 0.000 2.428 227 I HA 0.511 4.682 4.170 0.002 0.000 0.279 227 I C -0.389 175.708 176.117 -0.033 0.000 1.040 227 I CA -0.625 60.675 61.300 0.001 0.000 1.171 227 I CB 0.955 38.956 38.000 0.003 0.000 1.312 227 I HN 0.636 nan 8.210 nan 0.000 0.470 228 A N 4.287 127.025 122.820 -0.137 0.000 2.309 228 A HA 0.544 4.865 4.320 0.002 0.000 0.298 228 A C 0.263 177.749 177.584 -0.163 0.000 1.165 228 A CA -0.335 51.583 52.037 -0.198 0.000 0.821 228 A CB 1.143 19.841 19.000 -0.503 0.000 1.102 228 A HN 0.622 nan 8.150 nan 0.000 0.500 229 S N 1.914 117.615 115.700 0.002 0.000 2.564 229 S HA 0.231 4.702 4.470 0.002 0.000 0.278 229 S C 0.885 175.415 174.600 -0.116 0.000 1.333 229 S CA -0.210 58.019 58.200 0.048 0.000 1.048 229 S CB -0.025 63.371 63.200 0.326 0.000 0.900 229 S HN 0.582 nan 8.310 nan 0.000 0.505 230 M N 3.948 123.333 119.600 -0.358 0.000 2.495 230 M HA 0.205 4.686 4.480 0.002 0.000 0.237 230 M C 1.586 177.738 176.300 -0.247 0.000 1.131 230 M CA 0.605 55.490 55.300 -0.693 0.000 1.032 230 M CB -0.225 31.705 32.600 -1.117 0.000 1.513 230 M HN 1.045 nan 8.290 nan 0.000 0.488 231 G N 2.589 111.288 108.800 -0.169 0.000 2.153 231 G HA2 -0.252 3.709 3.960 0.002 0.000 0.252 231 G HA3 -0.252 3.709 3.960 0.002 0.000 0.252 231 G C 0.113 174.610 174.900 -0.671 0.000 0.994 231 G CA 0.569 45.563 45.100 -0.177 0.000 0.698 231 G HN 0.638 nan 8.290 nan 0.000 0.521 232 I N -2.805 117.244 120.570 -0.867 0.000 2.569 232 I HA 0.910 5.081 4.170 0.002 0.000 0.296 232 I C -0.392 175.243 176.117 -0.803 0.000 1.028 232 I CA -1.816 59.027 61.300 -0.761 0.000 1.082 232 I CB 1.757 39.571 38.000 -0.311 0.000 1.264 232 I HN -0.002 nan 8.210 nan 0.000 0.429 233 Y N 3.027 123.365 120.300 0.063 0.000 2.597 233 Y HA 0.696 5.247 4.550 0.002 0.000 0.340 233 Y C -0.763 175.051 175.900 -0.142 0.000 1.097 233 Y CA -1.318 56.829 58.100 0.078 0.000 1.037 233 Y CB 1.781 40.177 38.460 -0.107 0.000 1.305 233 Y HN 0.313 nan 8.280 nan 0.000 0.463 234 V N 3.725 123.517 119.914 -0.203 0.000 2.378 234 V HA 0.495 4.616 4.120 0.002 0.000 0.288 234 V C -0.511 175.305 176.094 -0.463 0.000 1.016 234 V CA -0.645 61.313 62.300 -0.569 0.000 0.840 234 V CB 1.127 32.293 31.823 -1.095 0.000 0.994 234 V HN 0.574 nan 8.190 nan 0.000 0.431 235 I N 3.029 123.407 120.570 -0.320 0.000 2.436 235 I HA 0.397 4.568 4.170 0.002 0.000 0.289 235 I C 0.476 176.487 176.117 -0.176 0.000 1.010 235 I CA -0.375 60.838 61.300 -0.146 0.000 1.098 235 I CB 2.140 40.141 38.000 0.001 0.000 1.266 235 I HN 0.468 nan 8.210 nan 0.000 0.434 236 S N 4.806 120.480 115.700 -0.043 0.000 2.560 236 S HA 0.006 4.477 4.470 0.002 0.000 0.284 236 S C 1.240 175.774 174.600 -0.110 0.000 1.327 236 S CA -0.336 57.840 58.200 -0.042 0.000 1.055 236 S CB 1.002 64.254 63.200 0.086 0.000 0.868 236 S HN 0.681 nan 8.310 nan 0.000 0.506 237 K N 2.065 122.308 120.400 -0.262 0.000 2.015 237 K HA -0.261 4.060 4.320 0.002 0.000 0.220 237 K C 0.980 177.597 176.600 0.028 0.000 1.055 237 K CA 2.316 58.432 56.287 -0.285 0.000 0.951 237 K CB -0.251 32.083 32.500 -0.277 0.000 0.725 237 K HN 0.565 nan 8.250 nan 0.000 0.449 238 D N 0.017 120.433 120.400 0.027 0.000 2.178 238 D HA -0.122 4.519 4.640 0.002 0.000 0.201 238 D C 1.933 178.286 176.300 0.088 0.000 0.980 238 D CA 0.850 54.892 54.000 0.069 0.000 0.842 238 D CB -0.163 40.664 40.800 0.044 0.000 0.948 238 D HN 0.084 nan 8.370 nan 0.000 0.472 239 V N 0.853 120.814 119.914 0.079 0.000 2.343 239 V HA -0.268 3.853 4.120 0.002 0.000 0.247 239 V C 2.360 178.532 176.094 0.129 0.000 1.051 239 V CA 1.559 63.914 62.300 0.092 0.000 1.036 239 V CB -0.401 31.471 31.823 0.081 0.000 0.654 239 V HN 0.160 nan 8.190 nan 0.000 0.451 240 M N -0.336 119.367 119.600 0.170 0.000 2.065 240 M HA -0.163 4.318 4.480 0.002 0.000 0.259 240 M C 1.845 178.269 176.300 0.205 0.000 1.069 240 M CA 2.105 57.542 55.300 0.228 0.000 1.110 240 M CB -0.507 32.318 32.600 0.376 0.000 1.328 240 M HN 0.188 nan 8.290 nan 0.000 0.405 241 L N 0.485 121.835 121.223 0.211 0.000 2.046 241 L HA -0.185 4.157 4.340 0.002 0.000 0.208 241 L C 2.296 179.241 176.870 0.124 0.000 1.077 241 L CA 2.047 56.988 54.840 0.168 0.000 0.747 241 L CB -1.551 40.606 42.059 0.164 0.000 0.896 241 L HN 0.491 nan 8.230 nan 0.000 0.432 242 N N -0.443 118.325 118.700 0.113 0.000 2.043 242 N HA -0.189 4.552 4.740 0.002 0.000 0.193 242 N C 1.855 177.427 175.510 0.103 0.000 1.037 242 N CA 1.458 54.561 53.050 0.088 0.000 0.851 242 N CB -0.199 38.335 38.487 0.077 0.000 1.027 242 N HN 0.236 nan 8.380 nan 0.000 0.422 243 L N -0.023 121.288 121.223 0.147 0.000 2.012 243 L HA -0.167 4.174 4.340 0.002 0.000 0.210 243 L C 2.201 179.197 176.870 0.210 0.000 1.073 243 L CA 1.037 56.013 54.840 0.226 0.000 0.748 243 L CB -0.508 41.675 42.059 0.206 0.000 0.891 243 L HN 0.282 nan 8.230 nan 0.000 0.431 244 L N -0.899 120.405 121.223 0.135 0.000 2.240 244 L HA -0.121 4.220 4.340 0.002 0.000 0.211 244 L C 2.724 179.636 176.870 0.070 0.000 1.106 244 L CA 0.845 55.737 54.840 0.086 0.000 0.793 244 L CB -0.321 41.780 42.059 0.070 0.000 0.927 244 L HN 0.274 nan 8.230 nan 0.000 0.446 245 R N -0.432 120.110 120.500 0.070 0.000 2.103 245 R HA -0.037 4.304 4.340 0.002 0.000 0.212 245 R C 1.489 177.800 176.300 0.019 0.000 1.107 245 R CA 0.892 57.019 56.100 0.045 0.000 1.025 245 R CB 0.254 30.587 30.300 0.054 0.000 0.929 245 R HN 0.234 nan 8.270 nan 0.000 0.456 246 D N 0.449 120.856 120.400 0.011 0.000 2.527 246 D HA -0.030 4.611 4.640 0.002 0.000 0.249 246 D C 1.639 177.875 176.300 -0.107 0.000 1.029 246 D CA 0.487 54.468 54.000 -0.032 0.000 0.951 246 D CB 0.021 40.808 40.800 -0.022 0.000 1.093 246 D HN -0.008 nan 8.370 nan 0.000 0.464 247 K N 0.679 120.993 120.400 -0.143 0.000 1.991 247 K HA -0.051 4.270 4.320 0.002 0.000 0.212 247 K C 0.967 177.106 176.600 -0.769 0.000 1.049 247 K CA 0.901 56.913 56.287 -0.458 0.000 0.932 247 K CB -0.530 31.738 32.500 -0.387 0.000 0.717 247 K HN 0.204 nan 8.250 nan 0.000 0.441 248 F N 1.222 121.160 119.950 -0.020 0.000 2.597 248 F HA 0.242 4.770 4.527 0.002 0.000 0.336 248 F C -1.665 174.111 175.800 -0.041 0.000 1.432 248 F CA -2.027 55.953 58.000 -0.033 0.000 1.120 248 F CB 0.950 39.921 39.000 -0.049 0.000 1.253 248 F HN -0.018 nan 8.300 nan 0.000 0.546 249 P HA -0.131 nan 4.420 nan 0.000 0.222 249 P C 1.388 178.706 177.300 0.030 0.000 1.142 249 P CA 1.306 64.423 63.100 0.029 0.000 0.788 249 P CB 0.319 32.019 31.700 -0.001 0.000 0.767 250 G N -0.887 107.943 108.800 0.050 0.000 3.126 250 G HA2 0.343 4.304 3.960 0.002 0.000 0.224 250 G HA3 0.343 4.304 3.960 0.002 0.000 0.224 250 G C 0.650 175.570 174.900 0.034 0.000 1.142 250 G CA 0.262 45.384 45.100 0.037 0.000 0.759 250 G HN 0.452 nan 8.290 nan 0.000 0.550 251 A N 0.388 123.235 122.820 0.045 0.000 2.483 251 A HA 0.437 4.758 4.320 0.002 0.000 0.238 251 A C 0.879 178.415 177.584 -0.080 0.000 1.070 251 A CA 0.244 52.266 52.037 -0.025 0.000 0.770 251 A CB 0.356 19.306 19.000 -0.083 0.000 1.008 251 A HN 0.289 nan 8.150 nan 0.000 0.497 252 N N -0.380 118.266 118.700 -0.090 0.000 2.516 252 N HA 0.118 4.859 4.740 0.002 0.000 0.197 252 N C -0.700 174.738 175.510 -0.120 0.000 1.064 252 N CA 0.347 53.347 53.050 -0.083 0.000 0.866 252 N CB 0.465 38.932 38.487 -0.033 0.000 1.255 252 N HN 0.679 nan 8.380 nan 0.000 0.447 253 D N -0.902 119.426 120.400 -0.120 0.000 2.340 253 D HA 0.227 4.868 4.640 0.002 0.000 0.240 253 D C 0.221 176.424 176.300 -0.161 0.000 1.001 253 D CA -0.541 53.411 54.000 -0.081 0.000 0.888 253 D CB 1.655 42.468 40.800 0.022 0.000 1.310 253 D HN -0.138 nan 8.370 nan 0.000 0.474 254 F N 1.055 120.985 119.950 -0.034 0.000 2.053 254 F HA 0.035 4.563 4.527 0.002 0.000 0.292 254 F C 2.586 178.304 175.800 -0.137 0.000 1.125 254 F CA 1.395 59.311 58.000 -0.140 0.000 1.193 254 F CB -0.677 38.210 39.000 -0.189 0.000 0.996 254 F HN 0.527 nan 8.300 nan 0.000 0.470 255 G N -1.020 107.922 108.800 0.237 0.000 2.440 255 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 255 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 255 G C 1.775 176.812 174.900 0.229 0.000 1.154 255 G CA 1.316 46.567 45.100 0.252 0.000 0.767 255 G HN 0.361 nan 8.290 nan 0.000 0.552 256 S N -0.011 115.775 115.700 0.144 0.000 2.461 256 S HA 0.078 4.549 4.470 0.002 0.000 0.228 256 S C 1.906 176.522 174.600 0.027 0.000 1.005 256 S CA 1.391 59.652 58.200 0.102 0.000 0.942 256 S CB 0.098 63.338 63.200 0.067 0.000 0.776 256 S HN 0.650 nan 8.310 nan 0.000 0.514 257 E N -0.607 119.557 120.200 -0.061 0.000 2.717 257 E HA 0.126 4.477 4.350 0.002 0.000 0.204 257 E C 1.702 178.075 176.600 -0.379 0.000 0.911 257 E CA 0.189 56.488 56.400 -0.168 0.000 1.370 257 E CB 0.074 29.690 29.700 -0.140 0.000 1.315 257 E HN 0.121 nan 8.360 nan 0.000 0.643 258 V N 2.217 121.906 119.914 -0.376 0.000 2.323 258 V HA -0.189 3.932 4.120 0.002 0.000 0.244 258 V C 2.209 178.051 176.094 -0.420 0.000 1.041 258 V CA 1.157 63.167 62.300 -0.484 0.000 1.025 258 V CB -0.324 31.306 31.823 -0.321 0.000 0.656 258 V HN 0.249 nan 8.190 nan 0.000 0.451 259 I N 0.324 120.690 120.570 -0.339 0.000 2.142 259 I HA -0.102 4.070 4.170 0.002 0.000 0.240 259 I C 0.162 176.025 176.117 -0.423 0.000 1.078 259 I CA 1.800 62.828 61.300 -0.453 0.000 1.343 259 I CB -2.638 34.934 38.000 -0.714 0.000 1.046 259 I HN 0.334 nan 8.210 nan 0.000 0.405 260 P HA -0.080 nan 4.420 nan 0.000 0.216 260 P C 1.755 178.983 177.300 -0.119 0.000 1.153 260 P CA 1.596 64.647 63.100 -0.082 0.000 0.848 260 P CB -0.224 31.524 31.700 0.080 0.000 0.787 261 G N 0.152 108.774 108.800 -0.297 0.000 2.422 261 G HA2 -0.259 3.702 3.960 0.002 0.000 0.218 261 G HA3 -0.259 3.702 3.960 0.002 0.000 0.218 261 G C 1.655 176.509 174.900 -0.077 0.000 1.146 261 G CA 0.952 45.850 45.100 -0.337 0.000 0.769 261 G HN 0.312 nan 8.290 nan 0.000 0.547 262 A N 0.902 123.616 122.820 -0.176 0.000 1.902 262 A HA -0.066 4.255 4.320 0.002 0.000 0.217 262 A C 2.685 180.279 177.584 0.018 0.000 1.181 262 A CA 2.906 54.935 52.037 -0.014 0.000 0.623 262 A CB -1.202 17.753 19.000 -0.074 0.000 0.818 262 A HN 0.539 nan 8.150 nan 0.000 0.443 263 T N -1.239 113.301 114.554 -0.023 0.000 2.674 263 T HA -0.215 4.137 4.350 0.002 0.000 0.265 263 T C 2.139 176.870 174.700 0.052 0.000 1.039 263 T CA 2.317 64.428 62.100 0.017 0.000 1.150 263 T CB -1.200 67.683 68.868 0.026 0.000 0.864 263 T HN 0.843 nan 8.240 nan 0.000 0.427 264 S N 2.031 117.770 115.700 0.065 0.000 2.420 264 S HA -0.052 4.420 4.470 0.002 0.000 0.237 264 S C 1.980 176.635 174.600 0.092 0.000 1.023 264 S CA 1.140 59.391 58.200 0.085 0.000 0.991 264 S CB -1.074 62.188 63.200 0.103 0.000 0.792 264 S HN 0.581 nan 8.310 nan 0.000 0.488 265 L N 0.765 122.056 121.223 0.112 0.000 2.554 265 L HA 0.265 4.606 4.340 0.002 0.000 0.226 265 L C 1.910 178.819 176.870 0.066 0.000 1.137 265 L CA 0.385 55.285 54.840 0.100 0.000 0.863 265 L CB -0.703 41.441 42.059 0.141 0.000 0.985 265 L HN 0.638 nan 8.230 nan 0.000 0.451 266 G N 0.051 108.885 108.800 0.058 0.000 2.136 266 G HA2 -0.287 3.674 3.960 0.002 0.000 0.242 266 G HA3 -0.287 3.674 3.960 0.002 0.000 0.242 266 G C 0.293 175.215 174.900 0.036 0.000 0.989 266 G CA -0.112 45.013 45.100 0.042 0.000 0.682 266 G HN 0.232 nan 8.290 nan 0.000 0.522 267 M N 0.190 119.815 119.600 0.042 0.000 2.240 267 M HA 0.274 4.756 4.480 0.002 0.000 0.333 267 M C 1.120 177.434 176.300 0.022 0.000 1.110 267 M CA -0.092 55.229 55.300 0.034 0.000 1.173 267 M CB 0.466 33.093 32.600 0.045 0.000 1.458 267 M HN 0.109 nan 8.290 nan 0.000 0.458 268 R N 1.663 122.170 120.500 0.012 0.000 2.435 268 R HA 0.193 4.534 4.340 0.002 0.000 0.325 268 R C -1.114 175.192 176.300 0.009 0.000 1.149 268 R CA -0.116 55.986 56.100 0.003 0.000 0.995 268 R CB -0.677 29.611 30.300 -0.021 0.000 1.008 268 R HN 0.392 nan 8.270 nan 0.000 0.470 269 V N 3.805 123.732 119.914 0.020 0.000 2.311 269 V HA 0.108 4.230 4.120 0.002 0.000 0.275 269 V C 0.070 176.197 176.094 0.056 0.000 1.022 269 V CA -0.700 61.617 62.300 0.030 0.000 0.830 269 V CB 1.146 32.971 31.823 0.004 0.000 1.012 269 V HN 0.568 nan 8.190 nan 0.000 0.452 270 Q N 3.331 123.177 119.800 0.077 0.000 2.222 270 Q HA 0.767 5.109 4.340 0.002 0.000 0.252 270 Q C -0.259 175.841 176.000 0.167 0.000 0.926 270 Q CA -0.089 55.777 55.803 0.105 0.000 0.899 270 Q CB 1.868 30.659 28.738 0.087 0.000 1.250 270 Q HN 0.897 nan 8.270 nan 0.000 0.441 271 A N 3.016 125.935 122.820 0.165 0.000 2.325 271 A HA 0.610 4.931 4.320 0.002 0.000 0.333 271 A C -1.873 175.855 177.584 0.240 0.000 1.155 271 A CA -0.452 51.698 52.037 0.188 0.000 0.814 271 A CB 0.727 19.800 19.000 0.122 0.000 1.206 271 A HN 0.736 nan 8.150 nan 0.000 0.482 272 Y N 3.146 123.521 120.300 0.126 0.000 2.326 272 Y HA 0.491 5.042 4.550 0.002 0.000 0.329 272 Y C -1.155 174.759 175.900 0.024 0.000 0.973 272 Y CA -1.225 56.949 58.100 0.124 0.000 1.162 272 Y CB 1.162 39.792 38.460 0.284 0.000 1.147 272 Y HN 0.466 nan 8.280 nan 0.000 0.456 273 L N 7.644 128.538 121.223 -0.548 0.000 2.361 273 L HA 0.144 4.485 4.340 0.002 0.000 0.278 273 L C -0.302 176.229 176.870 -0.565 0.000 1.113 273 L CA -0.036 54.534 54.840 -0.451 0.000 0.849 273 L CB -0.348 41.540 42.059 -0.284 0.000 1.155 273 L HN 0.770 nan 8.230 nan 0.000 0.452 274 Y N 2.974 122.997 120.300 -0.460 0.000 2.352 274 Y HA 0.205 4.757 4.550 0.002 0.000 0.326 274 Y C 0.357 176.129 175.900 -0.214 0.000 1.166 274 Y CA -0.079 57.830 58.100 -0.317 0.000 1.182 274 Y CB 1.619 39.911 38.460 -0.279 0.000 1.216 274 Y HN 0.675 nan 8.280 nan 0.000 0.474 275 D N 1.835 121.733 120.400 -0.836 0.000 2.498 275 D HA 0.183 4.824 4.640 0.002 0.000 0.223 275 D C 0.804 176.694 176.300 -0.683 0.000 1.125 275 D CA 0.200 53.846 54.000 -0.591 0.000 0.835 275 D CB 0.573 41.170 40.800 -0.338 0.000 1.086 275 D HN 0.702 nan 8.370 nan 0.000 0.510 276 G N -0.220 107.799 108.800 -1.301 0.000 2.516 276 G HA2 0.190 4.151 3.960 0.002 0.000 0.276 276 G HA3 0.190 4.151 3.960 0.002 0.000 0.276 276 G C -0.674 174.185 174.900 -0.068 0.000 1.390 276 G CA -0.455 44.326 45.100 -0.532 0.000 1.050 276 G HN 0.145 nan 8.290 nan 0.000 0.519 277 Y N -1.279 119.116 120.300 0.157 0.000 2.326 277 Y HA 0.457 5.009 4.550 0.002 0.000 0.333 277 Y C -0.758 175.441 175.900 0.498 0.000 1.240 277 Y CA -0.792 57.461 58.100 0.254 0.000 1.365 277 Y CB 1.072 39.666 38.460 0.224 0.000 1.289 277 Y HN 0.520 nan 8.280 nan 0.000 0.548 278 W N 6.528 127.443 121.300 -0.641 0.000 4.000 278 W HA 0.376 5.038 4.660 0.002 0.000 0.302 278 W C -2.172 173.927 176.519 -0.699 0.000 1.206 278 W CA -0.508 56.528 57.345 -0.514 0.000 1.286 278 W CB 0.928 30.243 29.460 -0.242 0.000 1.234 278 W HN 0.483 nan 8.180 nan 0.000 0.477 279 E N 3.864 123.277 120.200 -1.313 0.000 2.256 279 E HA 0.165 4.516 4.350 0.002 0.000 0.268 279 E C -1.414 174.475 176.600 -1.184 0.000 0.877 279 E CA -0.642 55.111 56.400 -1.079 0.000 0.757 279 E CB 2.401 31.742 29.700 -0.598 0.000 1.183 279 E HN 0.444 nan 8.360 nan 0.000 0.418 280 D N 3.152 122.918 120.400 -1.058 0.000 2.277 280 D HA 0.185 4.826 4.640 0.002 0.000 0.249 280 D C 0.506 176.658 176.300 -0.246 0.000 1.134 280 D CA -0.326 53.289 54.000 -0.641 0.000 0.863 280 D CB 0.630 41.148 40.800 -0.470 0.000 1.143 280 D HN 0.495 nan 8.370 nan 0.000 0.458 281 I N 1.146 121.673 120.570 -0.073 0.000 3.531 281 I HA 0.407 4.578 4.170 0.002 0.000 0.341 281 I C 1.191 177.390 176.117 0.137 0.000 1.550 281 I CA -0.807 60.531 61.300 0.062 0.000 1.087 281 I CB 0.661 38.730 38.000 0.115 0.000 1.408 281 I HN 0.301 nan 8.210 nan 0.000 0.484 282 G N 1.640 110.479 108.800 0.064 0.000 2.650 282 G HA2 -0.022 3.940 3.960 0.002 0.000 0.214 282 G HA3 -0.022 3.940 3.960 0.002 0.000 0.214 282 G C 0.733 175.654 174.900 0.034 0.000 1.136 282 G CA 0.949 46.077 45.100 0.046 0.000 0.789 282 G HN 0.562 nan 8.290 nan 0.000 0.536 283 T N -2.415 112.173 114.554 0.057 0.000 2.912 283 T HA 0.530 4.881 4.350 0.002 0.000 0.288 283 T C 1.363 176.132 174.700 0.116 0.000 1.030 283 T CA -0.890 61.246 62.100 0.061 0.000 1.020 283 T CB 1.863 70.761 68.868 0.049 0.000 1.056 283 T HN -0.200 nan 8.240 nan 0.000 0.480 284 I N 0.928 121.558 120.570 0.100 0.000 2.118 284 I HA -0.171 4.000 4.170 0.002 0.000 0.241 284 I C 2.558 178.818 176.117 0.238 0.000 1.070 284 I CA 1.899 63.287 61.300 0.146 0.000 1.327 284 I CB -0.960 37.110 38.000 0.117 0.000 1.034 284 I HN 0.954 nan 8.210 nan 0.000 0.405 285 E N 0.718 121.022 120.200 0.173 0.000 2.058 285 E HA -0.229 4.123 4.350 0.002 0.000 0.194 285 E C 2.291 179.032 176.600 0.235 0.000 0.997 285 E CA 1.575 58.087 56.400 0.188 0.000 0.801 285 E CB 0.019 29.790 29.700 0.119 0.000 0.746 285 E HN 0.451 nan 8.360 nan 0.000 0.450 286 A N 0.676 123.600 122.820 0.172 0.000 1.883 286 A HA -0.213 4.108 4.320 0.002 0.000 0.217 286 A C 2.033 179.715 177.584 0.163 0.000 1.186 286 A CA 1.543 53.656 52.037 0.128 0.000 0.624 286 A CB -1.020 18.019 19.000 0.065 0.000 0.822 286 A HN 0.507 nan 8.150 nan 0.000 0.444 287 F N -0.809 119.183 119.950 0.070 0.000 2.046 287 F HA -0.249 4.279 4.527 0.002 0.000 0.297 287 F C 2.188 178.052 175.800 0.106 0.000 1.123 287 F CA 2.240 60.283 58.000 0.072 0.000 1.199 287 F CB -0.766 38.280 39.000 0.078 0.000 0.972 287 F HN 0.395 nan 8.300 nan 0.000 0.474 288 Y N 1.683 122.112 120.300 0.216 0.000 2.053 288 Y HA -0.356 4.195 4.550 0.002 0.000 0.277 288 Y C 2.450 178.352 175.900 0.004 0.000 1.159 288 Y CA 2.437 60.599 58.100 0.103 0.000 1.125 288 Y CB -1.006 37.546 38.460 0.153 0.000 0.969 288 Y HN 0.111 nan 8.280 nan 0.000 0.492 289 N N 0.535 119.286 118.700 0.086 0.000 2.104 289 N HA -0.218 4.523 4.740 0.002 0.000 0.190 289 N C 2.010 177.462 175.510 -0.098 0.000 1.024 289 N CA 1.525 54.560 53.050 -0.024 0.000 0.853 289 N CB -0.843 37.713 38.487 0.115 0.000 1.008 289 N HN 0.558 nan 8.380 nan 0.000 0.424 290 A N 1.951 124.723 122.820 -0.080 0.000 1.883 290 A HA -0.167 4.154 4.320 0.002 0.000 0.217 290 A C 2.140 179.632 177.584 -0.154 0.000 1.186 290 A CA 1.357 53.344 52.037 -0.083 0.000 0.624 290 A CB -0.622 18.313 19.000 -0.108 0.000 0.822 290 A HN 0.289 nan 8.150 nan 0.000 0.444 291 N N 0.003 118.525 118.700 -0.296 0.000 2.043 291 N HA -0.108 4.633 4.740 0.002 0.000 0.193 291 N C 1.647 177.002 175.510 -0.259 0.000 1.037 291 N CA 1.577 54.448 53.050 -0.299 0.000 0.851 291 N CB -0.351 37.870 38.487 -0.443 0.000 1.027 291 N HN 0.486 nan 8.380 nan 0.000 0.422 292 L N 0.479 121.480 121.223 -0.370 0.000 2.465 292 L HA -0.012 4.329 4.340 0.002 0.000 0.224 292 L C 2.229 178.948 176.870 -0.251 0.000 1.145 292 L CA 0.297 54.893 54.840 -0.406 0.000 0.834 292 L CB -0.545 41.182 42.059 -0.553 0.000 0.944 292 L HN 0.191 nan 8.230 nan 0.000 0.451 293 G N 1.069 109.781 108.800 -0.148 0.000 2.509 293 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 293 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 293 G C 1.442 176.307 174.900 -0.059 0.000 1.124 293 G CA 0.399 45.461 45.100 -0.064 0.000 0.776 293 G HN 0.600 nan 8.290 nan 0.000 0.547 294 I N -0.571 119.967 120.570 -0.054 0.000 3.564 294 I HA 0.133 4.304 4.170 0.002 0.000 0.294 294 I C 2.005 178.095 176.117 -0.046 0.000 1.289 294 I CA 1.293 62.586 61.300 -0.012 0.000 1.325 294 I CB -0.222 37.830 38.000 0.087 0.000 1.039 294 I HN 0.084 nan 8.210 nan 0.000 0.474 295 T N -2.369 112.131 114.554 -0.091 0.000 3.044 295 T HA 0.220 4.572 4.350 0.002 0.000 0.250 295 T C 0.753 175.440 174.700 -0.022 0.000 1.081 295 T CA -0.229 61.817 62.100 -0.089 0.000 1.040 295 T CB -0.072 68.674 68.868 -0.202 0.000 0.962 295 T HN 0.081 nan 8.240 nan 0.000 0.506 296 K N 3.000 123.400 120.400 -0.000 0.000 2.436 296 K HA 0.303 4.625 4.320 0.002 0.000 0.275 296 K C 0.290 176.892 176.600 0.004 0.000 0.999 296 K CA 0.035 56.338 56.287 0.027 0.000 0.980 296 K CB 0.552 33.069 32.500 0.028 0.000 0.919 296 K HN 0.675 nan 8.250 nan 0.000 0.484 297 K N 2.280 122.687 120.400 0.010 0.000 2.306 297 K HA 0.463 4.785 4.320 0.002 0.000 0.236 297 K C -1.560 175.041 176.600 0.000 0.000 1.013 297 K CA -1.339 54.948 56.287 0.001 0.000 0.857 297 K CB 0.816 33.319 32.500 0.004 0.000 1.214 297 K HN 0.254 nan 8.250 nan 0.000 0.449 298 P HA -0.075 nan 4.420 nan 0.000 0.217 298 P C 0.025 177.315 177.300 -0.016 0.000 1.151 298 P CA 0.748 63.843 63.100 -0.008 0.000 0.828 298 P CB -0.003 31.692 31.700 -0.008 0.000 0.788 299 V N -2.257 117.644 119.914 -0.022 0.000 2.686 299 V HA 0.538 4.659 4.120 0.002 0.000 0.306 299 V C -2.896 173.169 176.094 -0.049 0.000 1.065 299 V CA -2.721 59.557 62.300 -0.037 0.000 0.894 299 V CB 1.672 33.471 31.823 -0.041 0.000 1.004 299 V HN -0.105 nan 8.190 nan 0.000 0.424 300 P HA 0.302 nan 4.420 nan 0.000 0.271 300 P C -0.211 176.998 177.300 -0.150 0.000 1.218 300 P CA 0.020 63.066 63.100 -0.090 0.000 0.780 300 P CB 1.242 32.893 31.700 -0.081 0.000 0.901 301 D N 0.043 120.322 120.400 -0.201 0.000 2.263 301 D HA -0.036 4.605 4.640 0.002 0.000 0.208 301 D C 0.050 176.024 176.300 -0.543 0.000 0.971 301 D CA 1.486 55.293 54.000 -0.321 0.000 0.867 301 D CB -0.307 40.303 40.800 -0.315 0.000 0.929 301 D HN 0.342 nan 8.370 nan 0.000 0.492 302 F N 0.093 119.633 119.950 -0.683 0.000 2.574 302 F HA 0.356 4.884 4.527 0.002 0.000 0.313 302 F C -1.110 174.480 175.800 -0.351 0.000 1.130 302 F CA -1.059 56.581 58.000 -0.601 0.000 0.936 302 F CB 1.396 39.909 39.000 -0.811 0.000 1.219 302 F HN -0.256 nan 8.300 nan 0.000 0.445 303 S N 4.462 119.532 115.700 -1.050 0.000 2.500 303 S HA 0.469 4.941 4.470 0.002 0.000 0.301 303 S C 0.207 174.199 174.600 -1.012 0.000 1.092 303 S CA -0.583 57.231 58.200 -0.642 0.000 1.030 303 S CB 1.132 64.144 63.200 -0.314 0.000 1.031 303 S HN 0.548 nan 8.310 nan 0.000 0.483 304 F N 0.716 120.367 119.950 -0.497 0.000 2.259 304 F HA 0.142 4.670 4.527 0.002 0.000 0.298 304 F C 1.057 176.690 175.800 -0.279 0.000 1.088 304 F CA 0.442 58.198 58.000 -0.407 0.000 1.358 304 F CB -0.248 38.493 39.000 -0.431 0.000 1.040 304 F HN 0.729 nan 8.300 nan 0.000 0.505 305 Y N 1.174 121.434 120.300 -0.068 0.000 2.319 305 Y HA 0.363 4.914 4.550 0.002 0.000 0.328 305 Y C -0.767 175.037 175.900 -0.161 0.000 1.133 305 Y CA -1.113 56.941 58.100 -0.076 0.000 1.265 305 Y CB 0.701 39.152 38.460 -0.015 0.000 1.218 305 Y HN -0.016 nan 8.280 nan 0.000 0.508 306 D N 4.339 124.072 120.400 -1.112 0.000 2.966 306 D HA 0.222 4.863 4.640 0.002 0.000 0.222 306 D C 0.547 176.265 176.300 -0.969 0.000 1.292 306 D CA -0.579 52.925 54.000 -0.826 0.000 0.907 306 D CB 1.164 41.679 40.800 -0.475 0.000 1.621 306 D HN 0.631 nan 8.370 nan 0.000 0.557 307 R N 2.170 122.263 120.500 -0.677 0.000 2.119 307 R HA -0.195 4.146 4.340 0.002 0.000 0.246 307 R C 1.426 177.596 176.300 -0.217 0.000 1.146 307 R CA 2.402 58.312 56.100 -0.316 0.000 0.962 307 R CB -0.092 30.160 30.300 -0.080 0.000 0.863 307 R HN 0.380 nan 8.270 nan 0.000 0.442 308 S N -1.188 114.390 115.700 -0.203 0.000 2.371 308 S HA 0.163 4.635 4.470 0.002 0.000 0.219 308 S C 0.594 175.108 174.600 -0.143 0.000 1.040 308 S CA 0.431 58.554 58.200 -0.128 0.000 0.958 308 S CB 0.268 63.410 63.200 -0.096 0.000 0.860 308 S HN 0.419 nan 8.310 nan 0.000 0.487 309 A N 3.267 125.962 122.820 -0.209 0.000 3.047 309 A HA 0.571 4.892 4.320 0.002 0.000 0.337 309 A C -2.691 174.691 177.584 -0.337 0.000 1.143 309 A CA -1.628 50.279 52.037 -0.218 0.000 0.905 309 A CB 0.503 19.396 19.000 -0.177 0.000 1.088 309 A HN 0.496 nan 8.150 nan 0.000 0.488 310 P HA 0.292 nan 4.420 nan 0.000 0.274 310 P C -0.415 176.539 177.300 -0.576 0.000 1.246 310 P CA -0.208 62.604 63.100 -0.481 0.000 0.795 310 P CB 1.173 32.629 31.700 -0.406 0.000 1.006 311 I N 1.781 122.160 120.570 -0.318 0.000 2.342 311 I HA 0.228 4.399 4.170 0.002 0.000 0.291 311 I C 0.729 176.822 176.117 -0.040 0.000 1.010 311 I CA -0.581 60.608 61.300 -0.185 0.000 1.308 311 I CB -0.512 37.472 38.000 -0.027 0.000 1.400 311 I HN 0.371 nan 8.210 nan 0.000 0.488 312 Y N 4.182 124.673 120.300 0.319 0.000 2.418 312 Y HA 0.568 5.119 4.550 0.002 0.000 0.327 312 Y C 1.080 177.197 175.900 0.362 0.000 1.309 312 Y CA -0.162 58.121 58.100 0.306 0.000 1.423 312 Y CB 1.232 39.848 38.460 0.260 0.000 1.423 312 Y HN 0.586 nan 8.280 nan 0.000 0.532 313 T N -1.008 113.732 114.554 0.310 0.000 2.658 313 T HA 0.103 4.454 4.350 0.002 0.000 0.305 313 T C -1.874 172.743 174.700 -0.138 0.000 1.551 313 T CA -0.914 61.266 62.100 0.133 0.000 0.985 313 T CB 1.176 70.100 68.868 0.092 0.000 1.731 313 T HN 0.644 nan 8.240 nan 0.000 0.486 314 Q N 1.423 121.120 119.800 -0.171 0.000 2.304 314 Q HA 0.395 4.736 4.340 0.002 0.000 0.260 314 Q C -2.376 173.489 176.000 -0.224 0.000 0.965 314 Q CA -1.431 54.220 55.803 -0.254 0.000 0.898 314 Q CB 0.783 29.412 28.738 -0.182 0.000 1.196 314 Q HN 0.239 nan 8.270 nan 0.000 0.402 315 P HA 0.091 nan 4.420 nan 0.000 0.276 315 P C -0.846 176.125 177.300 -0.548 0.000 1.243 315 P CA 0.126 62.947 63.100 -0.465 0.000 0.768 315 P CB 0.744 32.156 31.700 -0.480 0.000 0.856 316 R N 2.129 122.310 120.500 -0.532 0.000 2.419 316 R HA 0.162 4.504 4.340 0.002 0.000 0.235 316 R C -0.002 176.213 176.300 -0.141 0.000 0.899 316 R CA -0.203 55.730 56.100 -0.278 0.000 1.048 316 R CB -0.025 30.198 30.300 -0.129 0.000 1.182 316 R HN 0.461 nan 8.270 nan 0.000 0.544 317 Y N 1.027 121.328 120.300 0.002 0.000 3.491 317 Y HA -0.257 4.294 4.550 0.002 0.000 0.215 317 Y C -0.067 175.850 175.900 0.028 0.000 1.219 317 Y CA -0.227 57.879 58.100 0.010 0.000 1.485 317 Y CB -2.207 36.259 38.460 0.010 0.000 1.450 317 Y HN 0.094 nan 8.280 nan 0.000 0.603 318 L N 2.640 123.924 121.223 0.102 0.000 2.436 318 L HA 0.343 4.685 4.340 0.002 0.000 0.265 318 L C -1.087 175.837 176.870 0.089 0.000 1.168 318 L CA -1.949 52.964 54.840 0.121 0.000 0.815 318 L CB 0.345 42.466 42.059 0.103 0.000 1.109 318 L HN -0.025 nan 8.230 nan 0.000 0.462 319 P HA 0.219 nan 4.420 nan 0.000 0.274 319 P C -2.679 174.636 177.300 0.026 0.000 1.256 319 P CA -1.329 61.792 63.100 0.035 0.000 0.795 319 P CB -0.233 31.465 31.700 -0.004 0.000 1.038 320 P HA 0.045 nan 4.420 nan 0.000 0.271 320 P C -0.142 177.158 177.300 -0.000 0.000 1.216 320 P CA 0.084 63.184 63.100 0.000 0.000 0.776 320 P CB 0.304 32.001 31.700 -0.006 0.000 0.881 321 S N 2.469 118.169 115.700 0.000 0.000 2.552 321 S HA 0.049 4.520 4.470 0.002 0.000 0.289 321 S C 0.463 175.060 174.600 -0.005 0.000 1.304 321 S CA -0.035 58.167 58.200 0.003 0.000 1.063 321 S CB -0.035 63.164 63.200 -0.002 0.000 0.848 321 S HN 0.295 nan 8.310 nan 0.000 0.499 322 K N 2.720 123.117 120.400 -0.005 0.000 2.185 322 K HA 0.453 4.774 4.320 0.002 0.000 0.269 322 K C -0.675 175.921 176.600 -0.007 0.000 0.987 322 K CA -0.117 56.163 56.287 -0.011 0.000 0.865 322 K CB 1.226 33.714 32.500 -0.019 0.000 1.090 322 K HN 0.519 nan 8.250 nan 0.000 0.450 323 M N 4.500 124.095 119.600 -0.009 0.000 2.093 323 M HA 0.187 4.669 4.480 0.002 0.000 0.297 323 M C 0.688 176.984 176.300 -0.007 0.000 0.938 323 M CA -0.322 54.974 55.300 -0.007 0.000 0.920 323 M CB 1.707 34.303 32.600 -0.007 0.000 1.517 323 M HN 0.597 nan 8.290 nan 0.000 0.427 324 L N 1.765 122.984 121.223 -0.007 0.000 2.007 324 L HA 0.034 4.375 4.340 0.002 0.000 0.205 324 L C 0.340 177.206 176.870 -0.006 0.000 1.073 324 L CA 1.707 56.542 54.840 -0.007 0.000 0.744 324 L CB 0.339 42.394 42.059 -0.006 0.000 0.898 324 L HN 0.722 nan 8.230 nan 0.000 0.435 325 D N -0.256 120.140 120.400 -0.005 0.000 2.934 325 D HA 0.274 4.915 4.640 0.002 0.000 0.249 325 D C -1.039 175.258 176.300 -0.004 0.000 1.293 325 D CA 0.010 54.008 54.000 -0.005 0.000 0.812 325 D CB 0.801 41.598 40.800 -0.005 0.000 1.439 325 D HN 0.188 nan 8.370 nan 0.000 0.555 326 A N 1.422 124.240 122.820 -0.003 0.000 2.317 326 A HA 0.606 4.927 4.320 0.002 0.000 0.327 326 A C -0.465 177.120 177.584 0.002 0.000 1.178 326 A CA -0.613 51.423 52.037 -0.001 0.000 0.817 326 A CB 1.028 20.027 19.000 -0.002 0.000 1.189 326 A HN 0.196 nan 8.150 nan 0.000 0.489 327 D N 2.366 122.769 120.400 0.005 0.000 2.460 327 D HA 0.401 5.042 4.640 0.002 0.000 0.232 327 D C -0.837 175.478 176.300 0.025 0.000 1.079 327 D CA 0.131 54.139 54.000 0.012 0.000 0.864 327 D CB 1.580 42.385 40.800 0.009 0.000 1.048 327 D HN 0.155 nan 8.370 nan 0.000 0.523 328 V N 2.363 122.292 119.914 0.025 0.000 2.384 328 V HA 0.504 4.626 4.120 0.002 0.000 0.287 328 V C 0.482 176.602 176.094 0.043 0.000 1.020 328 V CA -0.542 61.776 62.300 0.030 0.000 0.850 328 V CB 1.612 33.440 31.823 0.009 0.000 0.987 328 V HN 0.586 nan 8.190 nan 0.000 0.436 329 T N -0.025 114.572 114.554 0.072 0.000 2.861 329 T HA 0.468 4.820 4.350 0.002 0.000 0.287 329 T C -0.305 174.404 174.700 0.015 0.000 1.003 329 T CA -0.607 61.545 62.100 0.087 0.000 0.977 329 T CB 1.603 70.600 68.868 0.216 0.000 0.996 329 T HN 0.680 nan 8.240 nan 0.000 0.448 330 D N 0.999 121.399 120.400 0.000 0.000 2.701 330 D HA -0.138 4.504 4.640 0.002 0.000 0.235 330 D C -0.267 175.986 176.300 -0.079 0.000 1.155 330 D CA 1.130 55.113 54.000 -0.029 0.000 0.649 330 D CB -1.276 39.512 40.800 -0.019 0.000 1.050 330 D HN 0.619 nan 8.370 nan 0.000 0.425 331 S N -1.218 114.444 115.700 -0.064 0.000 2.632 331 S HA 0.741 5.212 4.470 0.002 0.000 0.289 331 S C -0.031 174.530 174.600 -0.066 0.000 1.115 331 S CA -0.761 57.387 58.200 -0.086 0.000 0.889 331 S CB 3.151 66.310 63.200 -0.069 0.000 1.116 331 S HN 0.224 nan 8.310 nan 0.000 0.486 332 V N -0.377 119.492 119.914 -0.076 0.000 2.628 332 V HA 0.737 4.859 4.120 0.002 0.000 0.306 332 V C -0.991 175.068 176.094 -0.057 0.000 1.045 332 V CA -0.672 61.592 62.300 -0.059 0.000 0.905 332 V CB 1.105 32.894 31.823 -0.057 0.000 0.997 332 V HN 0.821 nan 8.190 nan 0.000 0.436 333 I N 4.123 124.664 120.570 -0.049 0.000 2.389 333 I HA 0.625 4.796 4.170 0.002 0.000 0.288 333 I C 1.155 177.239 176.117 -0.054 0.000 0.999 333 I CA -0.381 60.891 61.300 -0.046 0.000 1.129 333 I CB 1.655 39.635 38.000 -0.034 0.000 1.288 333 I HN 0.944 nan 8.210 nan 0.000 0.444 334 G N 4.984 113.746 108.800 -0.063 0.000 2.647 334 G HA2 0.146 4.107 3.960 0.002 0.000 0.271 334 G HA3 0.146 4.107 3.960 0.002 0.000 0.271 334 G C -0.150 174.713 174.900 -0.062 0.000 1.300 334 G CA -0.448 44.603 45.100 -0.082 0.000 0.997 334 G HN 0.749 nan 8.290 nan 0.000 0.533 335 E N -1.150 119.006 120.200 -0.074 0.000 2.331 335 E HA 0.435 4.786 4.350 0.002 0.000 0.272 335 E C 0.626 177.228 176.600 0.004 0.000 1.036 335 E CA -0.244 56.130 56.400 -0.042 0.000 0.864 335 E CB 0.913 30.575 29.700 -0.063 0.000 1.035 335 E HN 1.322 nan 8.360 nan 0.000 0.408 336 G N 2.192 111.019 108.800 0.044 0.000 2.272 336 G HA2 -0.278 3.683 3.960 0.002 0.000 0.280 336 G HA3 -0.278 3.683 3.960 0.002 0.000 0.280 336 G C -0.041 174.960 174.900 0.168 0.000 1.067 336 G CA 0.026 45.206 45.100 0.134 0.000 0.902 336 G HN 0.606 nan 8.290 nan 0.000 0.500 337 C N -0.592 118.756 119.300 0.079 0.000 2.398 337 C HA 0.669 5.130 4.460 0.002 0.000 0.364 337 C C 0.884 175.910 174.990 0.060 0.000 1.219 337 C CA -0.585 58.474 59.018 0.068 0.000 2.312 337 C CB 1.538 29.289 27.740 0.020 0.000 2.428 337 C HN 0.519 nan 8.230 nan 0.000 0.564 338 V N 4.177 124.129 119.914 0.062 0.000 2.305 338 V HA 0.391 4.512 4.120 0.002 0.000 0.275 338 V C -0.292 175.814 176.094 0.020 0.000 1.020 338 V CA 0.030 62.349 62.300 0.031 0.000 0.811 338 V CB 0.375 32.219 31.823 0.035 0.000 1.031 338 V HN 0.676 nan 8.190 nan 0.000 0.439 339 I N 5.194 125.769 120.570 0.008 0.000 2.378 339 I HA 0.498 4.669 4.170 0.002 0.000 0.291 339 I C 0.416 176.532 176.117 -0.001 0.000 0.992 339 I CA -0.621 60.681 61.300 0.003 0.000 1.154 339 I CB 1.742 39.742 38.000 0.000 0.000 1.315 339 I HN 0.435 nan 8.210 nan 0.000 0.448 340 K N 4.034 124.434 120.400 -0.001 0.000 2.894 340 K HA 0.290 4.612 4.320 0.002 0.000 0.325 340 K C -0.188 176.409 176.600 -0.004 0.000 0.984 340 K CA -0.460 55.825 56.287 -0.003 0.000 1.266 340 K CB -0.043 32.456 32.500 -0.002 0.000 1.423 340 K HN 0.455 nan 8.250 nan 0.000 0.614 341 N N 0.786 119.483 118.700 -0.005 0.000 2.448 341 N HA 0.160 4.902 4.740 0.002 0.000 0.250 341 N C 0.037 175.542 175.510 -0.009 0.000 1.136 341 N CA -0.432 52.614 53.050 -0.006 0.000 0.953 341 N CB -0.220 38.264 38.487 -0.006 0.000 1.251 341 N HN 0.520 nan 8.380 nan 0.000 0.502 342 C N -0.183 119.111 119.300 -0.010 0.000 3.335 342 C HA 0.720 5.181 4.460 0.002 0.000 0.356 342 C C -1.177 173.804 174.990 -0.014 0.000 1.570 342 C CA -1.277 57.732 59.018 -0.015 0.000 1.271 342 C CB 1.019 28.751 27.740 -0.014 0.000 1.873 342 C HN 0.674 nan 8.230 nan 0.000 0.439 343 K N 0.797 121.184 120.400 -0.021 0.000 2.507 343 K HA 0.787 5.108 4.320 0.002 0.000 0.252 343 K C -1.740 174.863 176.600 0.004 0.000 0.943 343 K CA -0.460 55.820 56.287 -0.011 0.000 0.808 343 K CB 1.074 33.556 32.500 -0.031 0.000 1.142 343 K HN 0.757 nan 8.250 nan 0.000 0.426 344 I N 3.577 124.167 120.570 0.032 0.000 2.418 344 I HA 0.281 4.452 4.170 0.002 0.000 0.287 344 I C -0.917 175.268 176.117 0.112 0.000 1.008 344 I CA -0.969 60.361 61.300 0.050 0.000 1.104 344 I CB 1.657 39.669 38.000 0.020 0.000 1.264 344 I HN 0.658 nan 8.210 nan 0.000 0.438 345 H N 4.687 123.772 119.070 0.025 0.000 2.667 345 H HA 0.317 4.874 4.556 0.002 0.000 0.353 345 H C 0.004 175.408 175.328 0.126 0.000 1.072 345 H CA -0.529 55.556 56.048 0.063 0.000 1.214 345 H CB 0.769 30.566 29.762 0.059 0.000 1.600 345 H HN 0.639 nan 8.280 nan 0.000 0.527 346 H N 1.833 120.526 119.070 -0.629 0.000 2.557 346 H HA -0.174 4.383 4.556 0.002 0.000 0.319 346 H C -1.154 174.063 175.328 -0.185 0.000 1.102 346 H CA 1.127 56.911 56.048 -0.440 0.000 1.126 346 H CB -1.214 28.237 29.762 -0.518 0.000 1.498 346 H HN 0.517 nan 8.280 nan 0.000 0.411 347 S N -0.961 114.614 115.700 -0.208 0.000 2.667 347 S HA 0.711 5.182 4.470 0.002 0.000 0.292 347 S C -0.488 174.019 174.600 -0.155 0.000 1.126 347 S CA -0.415 57.689 58.200 -0.160 0.000 0.881 347 S CB 2.707 65.881 63.200 -0.043 0.000 1.132 347 S HN 0.148 nan 8.310 nan 0.000 0.492 348 V N 2.271 122.109 119.914 -0.126 0.000 2.350 348 V HA 0.348 4.469 4.120 0.002 0.000 0.285 348 V C -0.702 175.354 176.094 -0.063 0.000 1.014 348 V CA -0.580 61.657 62.300 -0.105 0.000 0.831 348 V CB 1.365 33.115 31.823 -0.122 0.000 1.000 348 V HN 0.687 nan 8.190 nan 0.000 0.433 349 V N 5.279 125.160 119.914 -0.056 0.000 2.353 349 V HA 0.441 4.562 4.120 0.002 0.000 0.264 349 V C 1.176 177.240 176.094 -0.049 0.000 1.049 349 V CA -0.200 62.076 62.300 -0.041 0.000 0.896 349 V CB 0.921 32.724 31.823 -0.033 0.000 1.025 349 V HN 0.896 nan 8.190 nan 0.000 0.475 350 G N 4.605 113.378 108.800 -0.046 0.000 2.636 350 G HA2 0.378 4.339 3.960 0.002 0.000 0.246 350 G HA3 0.378 4.339 3.960 0.002 0.000 0.246 350 G C 0.147 175.004 174.900 -0.071 0.000 1.216 350 G CA -0.732 44.332 45.100 -0.060 0.000 0.854 350 G HN 1.008 nan 8.290 nan 0.000 0.572 351 L N -0.781 120.386 121.223 -0.093 0.000 2.514 351 L HA 0.312 4.653 4.340 0.002 0.000 0.280 351 L C 0.911 177.707 176.870 -0.123 0.000 1.223 351 L CA -0.329 54.452 54.840 -0.099 0.000 0.864 351 L CB 0.174 42.160 42.059 -0.121 0.000 1.118 351 L HN 0.855 nan 8.230 nan 0.000 0.494 352 R N 0.689 121.129 120.500 -0.101 0.000 3.951 352 R HA -0.142 4.200 4.340 0.002 0.000 0.352 352 R C 0.006 176.253 176.300 -0.088 0.000 1.178 352 R CA 0.707 56.707 56.100 -0.167 0.000 0.949 352 R CB -2.232 27.748 30.300 -0.534 0.000 1.452 352 R HN 0.835 nan 8.270 nan 0.000 0.540 353 S N 0.306 115.981 115.700 -0.042 0.000 2.533 353 S HA 0.184 4.655 4.470 0.002 0.000 0.282 353 S C 0.439 175.046 174.600 0.011 0.000 1.304 353 S CA -0.182 58.001 58.200 -0.029 0.000 1.063 353 S CB 0.794 63.979 63.200 -0.026 0.000 0.881 353 S HN 0.287 nan 8.310 nan 0.000 0.493 354 C N 5.187 124.489 119.300 0.003 0.000 2.298 354 C HA 0.574 5.035 4.460 0.002 0.000 0.323 354 C C 0.072 175.066 174.990 0.006 0.000 1.284 354 C CA -0.815 58.215 59.018 0.020 0.000 1.577 354 C CB -0.934 26.823 27.740 0.029 0.000 2.249 354 C HN 0.731 nan 8.230 nan 0.000 0.497 355 I N 3.239 123.814 120.570 0.007 0.000 2.410 355 I HA 0.263 4.434 4.170 0.002 0.000 0.286 355 I C 0.345 176.464 176.117 0.002 0.000 1.009 355 I CA 0.291 61.593 61.300 0.002 0.000 1.111 355 I CB 1.442 39.442 38.000 -0.000 0.000 1.262 355 I HN 0.582 nan 8.210 nan 0.000 0.443 356 S N 3.808 119.509 115.700 0.002 0.000 2.634 356 S HA 0.211 4.682 4.470 0.002 0.000 0.261 356 S C -0.099 174.500 174.600 -0.002 0.000 1.271 356 S CA -0.723 57.478 58.200 0.002 0.000 0.985 356 S CB 0.461 63.663 63.200 0.004 0.000 0.968 356 S HN 0.495 nan 8.310 nan 0.000 0.568 357 E N 0.786 120.985 120.200 -0.001 0.000 2.529 357 E HA 0.323 4.674 4.350 0.002 0.000 0.259 357 E C 1.278 177.875 176.600 -0.006 0.000 0.966 357 E CA 1.073 57.471 56.400 -0.003 0.000 0.937 357 E CB -0.378 29.322 29.700 -0.001 0.000 0.923 357 E HN 0.879 nan 8.360 nan 0.000 0.468 358 G N 1.747 110.540 108.800 -0.010 0.000 2.196 358 G HA2 -0.348 3.613 3.960 0.002 0.000 0.268 358 G HA3 -0.348 3.613 3.960 0.002 0.000 0.268 358 G C 0.562 175.446 174.900 -0.026 0.000 0.975 358 G CA 0.203 45.293 45.100 -0.015 0.000 0.648 358 G HN 0.895 nan 8.290 nan 0.000 0.538 359 A N -0.392 122.414 122.820 -0.024 0.000 2.466 359 A HA 0.624 4.945 4.320 0.002 0.000 0.238 359 A C 0.369 177.911 177.584 -0.069 0.000 1.074 359 A CA 0.578 52.595 52.037 -0.035 0.000 0.774 359 A CB 0.297 19.285 19.000 -0.019 0.000 1.015 359 A HN 0.908 nan 8.150 nan 0.000 0.498 360 I N 1.948 122.444 120.570 -0.124 0.000 2.468 360 I HA 0.254 4.425 4.170 0.002 0.000 0.284 360 I C -1.368 174.649 176.117 -0.167 0.000 1.038 360 I CA -0.319 60.858 61.300 -0.206 0.000 1.083 360 I CB 1.637 39.370 38.000 -0.444 0.000 1.223 360 I HN 0.383 nan 8.210 nan 0.000 0.443 361 I N 6.241 126.776 120.570 -0.058 0.000 2.355 361 I HA 0.354 4.525 4.170 0.002 0.000 0.288 361 I C -0.085 176.075 176.117 0.072 0.000 0.999 361 I CA -0.115 61.194 61.300 0.016 0.000 1.163 361 I CB 1.347 39.360 38.000 0.023 0.000 1.316 361 I HN 0.476 nan 8.210 nan 0.000 0.454 362 E N 4.845 125.121 120.200 0.126 0.000 2.266 362 E HA 0.292 4.643 4.350 0.002 0.000 0.268 362 E C -0.910 175.826 176.600 0.227 0.000 0.879 362 E CA -0.680 55.848 56.400 0.213 0.000 0.762 362 E CB 1.406 31.249 29.700 0.239 0.000 1.199 362 E HN 0.518 nan 8.360 nan 0.000 0.422 363 D N 1.447 122.004 120.400 0.262 0.000 2.730 363 D HA -0.177 4.465 4.640 0.002 0.000 0.227 363 D C -0.669 175.794 176.300 0.272 0.000 1.196 363 D CA 1.034 55.215 54.000 0.303 0.000 0.620 363 D CB -0.773 40.263 40.800 0.392 0.000 1.012 363 D HN 0.133 nan 8.370 nan 0.000 0.411 364 S N -0.380 115.413 115.700 0.155 0.000 2.677 364 S HA 0.666 5.138 4.470 0.002 0.000 0.304 364 S C -0.463 174.182 174.600 0.075 0.000 1.108 364 S CA -0.872 57.435 58.200 0.177 0.000 0.944 364 S CB 2.602 65.889 63.200 0.144 0.000 1.127 364 S HN 0.218 nan 8.310 nan 0.000 0.511 365 L N 2.506 123.803 121.223 0.122 0.000 2.345 365 L HA 0.534 4.875 4.340 0.002 0.000 0.274 365 L C -1.565 175.352 176.870 0.078 0.000 0.999 365 L CA -0.323 54.558 54.840 0.068 0.000 0.849 365 L CB 0.280 42.408 42.059 0.115 0.000 1.220 365 L HN 0.549 nan 8.230 nan 0.000 0.422 366 L N 6.293 127.536 121.223 0.035 0.000 2.259 366 L HA 0.242 4.583 4.340 0.002 0.000 0.288 366 L C 1.318 178.195 176.870 0.013 0.000 1.051 366 L CA -0.437 54.419 54.840 0.025 0.000 0.824 366 L CB 1.325 43.388 42.059 0.007 0.000 1.206 366 L HN 0.660 nan 8.230 nan 0.000 0.429 367 M N 1.641 121.257 119.600 0.026 0.000 2.267 367 M HA -0.027 4.454 4.480 0.002 0.000 0.263 367 M C 1.321 177.604 176.300 -0.028 0.000 1.063 367 M CA 1.173 56.483 55.300 0.015 0.000 1.090 367 M CB -1.052 31.563 32.600 0.024 0.000 1.392 367 M HN 0.926 nan 8.290 nan 0.000 0.422 368 G N -0.070 108.704 108.800 -0.043 0.000 2.484 368 G HA2 0.041 4.002 3.960 0.002 0.000 0.225 368 G HA3 0.041 4.002 3.960 0.002 0.000 0.225 368 G C -0.789 174.039 174.900 -0.120 0.000 1.250 368 G CA -0.128 44.923 45.100 -0.081 0.000 0.926 368 G HN 0.906 nan 8.290 nan 0.000 0.581 369 A N -1.642 121.069 122.820 -0.182 0.000 2.566 369 A HA 0.765 5.086 4.320 0.002 0.000 0.292 369 A C 0.166 177.589 177.584 -0.268 0.000 1.112 369 A CA 0.678 52.556 52.037 -0.265 0.000 0.707 369 A CB 1.439 20.208 19.000 -0.385 0.000 1.302 369 A HN 0.586 nan 8.150 nan 0.000 0.409 370 D N -0.815 119.433 120.400 -0.252 0.000 2.350 370 D HA 0.235 4.877 4.640 0.002 0.000 0.213 370 D C -0.293 176.017 176.300 0.017 0.000 1.031 370 D CA 1.693 55.656 54.000 -0.062 0.000 0.861 370 D CB 0.075 40.949 40.800 0.124 0.000 0.926 370 D HN 0.541 nan 8.370 nan 0.000 0.520 371 Y N -2.933 117.248 120.300 -0.199 0.000 2.788 371 Y HA 0.475 5.026 4.550 0.002 0.000 0.335 371 Y C -1.722 174.015 175.900 -0.273 0.000 1.287 371 Y CA -1.692 56.285 58.100 -0.206 0.000 1.068 371 Y CB 0.428 38.853 38.460 -0.058 0.000 1.340 371 Y HN -0.304 nan 8.280 nan 0.000 0.449 372 Y N 1.034 121.444 120.300 0.183 0.000 2.360 372 Y HA 0.458 5.009 4.550 0.002 0.000 0.337 372 Y C -0.056 175.961 175.900 0.195 0.000 1.039 372 Y CA -0.886 57.264 58.100 0.082 0.000 1.109 372 Y CB 1.815 40.310 38.460 0.060 0.000 1.201 372 Y HN 0.472 nan 8.280 nan 0.000 0.458 373 E N 1.340 121.708 120.200 0.279 0.000 2.313 373 E HA 0.247 4.598 4.350 0.002 0.000 0.272 373 E C -0.285 176.415 176.600 0.166 0.000 1.038 373 E CA -0.595 55.946 56.400 0.235 0.000 0.863 373 E CB 1.108 30.907 29.700 0.165 0.000 1.060 373 E HN 0.648 nan 8.360 nan 0.000 0.402 374 T N -0.912 113.717 114.554 0.125 0.000 2.881 374 T HA 0.122 4.473 4.350 0.002 0.000 0.278 374 T C 0.451 175.184 174.700 0.055 0.000 0.982 374 T CA -0.750 61.397 62.100 0.077 0.000 0.989 374 T CB 0.874 69.778 68.868 0.061 0.000 1.058 374 T HN 0.217 nan 8.240 nan 0.000 0.529 375 D N 0.651 121.071 120.400 0.033 0.000 2.265 375 D HA 0.028 4.669 4.640 0.002 0.000 0.208 375 D C 2.102 178.418 176.300 0.027 0.000 0.977 375 D CA 1.456 55.471 54.000 0.025 0.000 0.871 375 D CB -0.346 40.461 40.800 0.013 0.000 0.925 375 D HN 0.710 nan 8.370 nan 0.000 0.485 376 A N 0.403 123.240 122.820 0.029 0.000 1.935 376 A HA -0.102 4.219 4.320 0.002 0.000 0.214 376 A C 1.746 179.351 177.584 0.034 0.000 1.178 376 A CA 0.929 52.983 52.037 0.027 0.000 0.640 376 A CB -0.078 18.936 19.000 0.024 0.000 0.825 376 A HN -0.001 nan 8.150 nan 0.000 0.447 377 D N 0.078 120.507 120.400 0.047 0.000 2.097 377 D HA -0.130 4.511 4.640 0.002 0.000 0.195 377 D C 1.984 178.315 176.300 0.052 0.000 0.989 377 D CA 1.054 55.089 54.000 0.057 0.000 0.827 377 D CB -0.322 40.531 40.800 0.088 0.000 0.966 377 D HN 0.373 nan 8.370 nan 0.000 0.456 378 R N 0.568 121.098 120.500 0.050 0.000 2.241 378 R HA -0.067 4.275 4.340 0.002 0.000 0.224 378 R C 2.117 178.436 176.300 0.031 0.000 1.101 378 R CA 0.600 56.725 56.100 0.041 0.000 0.995 378 R CB 0.053 30.376 30.300 0.038 0.000 0.870 378 R HN 0.123 nan 8.270 nan 0.000 0.463 379 K N 0.624 121.041 120.400 0.028 0.000 2.098 379 K HA -0.056 4.266 4.320 0.002 0.000 0.203 379 K C 1.941 178.554 176.600 0.022 0.000 1.051 379 K CA 0.488 56.788 56.287 0.022 0.000 0.957 379 K CB 0.062 32.574 32.500 0.019 0.000 0.738 379 K HN 0.008 nan 8.250 nan 0.000 0.447 380 L N 1.286 122.524 121.223 0.025 0.000 2.056 380 L HA -0.110 4.231 4.340 0.002 0.000 0.207 380 L C 1.904 178.789 176.870 0.025 0.000 1.078 380 L CA 1.260 56.114 54.840 0.023 0.000 0.749 380 L CB -0.173 41.901 42.059 0.025 0.000 0.901 380 L HN 0.200 nan 8.230 nan 0.000 0.433 381 L N -0.842 120.399 121.223 0.030 0.000 2.012 381 L HA -0.260 4.081 4.340 0.002 0.000 0.210 381 L C 2.719 179.604 176.870 0.025 0.000 1.073 381 L CA 1.392 56.250 54.840 0.030 0.000 0.748 381 L CB -0.975 41.106 42.059 0.036 0.000 0.891 381 L HN 0.379 nan 8.230 nan 0.000 0.431 382 A N 0.006 122.840 122.820 0.023 0.000 1.877 382 A HA -0.179 4.142 4.320 0.002 0.000 0.216 382 A C 2.468 180.062 177.584 0.017 0.000 1.186 382 A CA 1.707 53.755 52.037 0.019 0.000 0.620 382 A CB -0.858 18.153 19.000 0.017 0.000 0.822 382 A HN 0.412 nan 8.150 nan 0.000 0.443 383 A N -1.014 121.816 122.820 0.017 0.000 2.186 383 A HA -0.131 4.190 4.320 0.002 0.000 0.219 383 A C 1.923 179.516 177.584 0.015 0.000 1.159 383 A CA 1.875 53.920 52.037 0.015 0.000 0.680 383 A CB -0.337 18.671 19.000 0.014 0.000 0.787 383 A HN 0.513 nan 8.150 nan 0.000 0.467 384 K N -1.385 119.025 120.400 0.017 0.000 2.414 384 K HA 0.301 4.622 4.320 0.002 0.000 0.204 384 K C 0.894 177.504 176.600 0.018 0.000 1.026 384 K CA 0.577 56.874 56.287 0.017 0.000 1.108 384 K CB -0.225 32.286 32.500 0.019 0.000 0.855 384 K HN 0.560 nan 8.250 nan 0.000 0.517 385 G N 1.115 109.925 108.800 0.017 0.000 2.180 385 G HA2 -0.299 3.662 3.960 0.002 0.000 0.263 385 G HA3 -0.299 3.662 3.960 0.002 0.000 0.263 385 G C 0.074 174.986 174.900 0.020 0.000 0.989 385 G CA 0.880 45.990 45.100 0.017 0.000 0.692 385 G HN 0.421 nan 8.290 nan 0.000 0.526 386 S N -1.609 114.104 115.700 0.022 0.000 2.686 386 S HA 0.746 5.218 4.470 0.002 0.000 0.270 386 S C 0.402 175.017 174.600 0.025 0.000 1.194 386 S CA 0.234 58.449 58.200 0.025 0.000 0.990 386 S CB 1.585 64.802 63.200 0.028 0.000 1.029 386 S HN 1.681 nan 8.310 nan 0.000 0.560 387 V N 1.969 121.899 119.914 0.026 0.000 2.680 387 V HA 0.791 4.912 4.120 0.002 0.000 0.309 387 V C -2.695 173.414 176.094 0.026 0.000 1.052 387 V CA -2.337 59.977 62.300 0.023 0.000 0.908 387 V CB 1.845 33.680 31.823 0.020 0.000 1.001 387 V HN 0.818 nan 8.190 nan 0.000 0.431 388 P HA 0.307 nan 4.420 nan 0.000 0.274 388 P C 0.114 177.421 177.300 0.011 0.000 1.237 388 P CA -0.283 62.832 63.100 0.025 0.000 0.793 388 P CB 0.895 32.610 31.700 0.026 0.000 0.977 389 I N 0.599 121.168 120.570 -0.001 0.000 2.710 389 I HA 0.297 4.468 4.170 0.002 0.000 0.286 389 I C 1.361 177.458 176.117 -0.033 0.000 1.181 389 I CA 1.407 62.683 61.300 -0.039 0.000 1.430 389 I CB -0.515 37.414 38.000 -0.119 0.000 1.367 389 I HN 0.733 nan 8.210 nan 0.000 0.577 390 G N 6.350 115.130 108.800 -0.033 0.000 2.343 390 G HA2 -0.010 3.951 3.960 0.002 0.000 0.465 390 G HA3 -0.010 3.951 3.960 0.002 0.000 0.465 390 G C -1.149 173.746 174.900 -0.008 0.000 1.282 390 G CA -1.055 44.032 45.100 -0.021 0.000 0.996 390 G HN 0.316 nan 8.290 nan 0.000 0.521 391 I N 2.339 122.907 120.570 -0.003 0.000 2.304 391 I HA 0.465 4.637 4.170 0.002 0.000 0.291 391 I C 1.582 177.702 176.117 0.004 0.000 1.018 391 I CA 0.259 61.561 61.300 0.002 0.000 1.260 391 I CB 0.143 38.145 38.000 0.003 0.000 1.390 391 I HN 0.905 nan 8.210 nan 0.000 0.475 392 G N 6.461 115.264 108.800 0.006 0.000 2.684 392 G HA2 0.151 4.112 3.960 0.002 0.000 0.255 392 G HA3 0.151 4.112 3.960 0.002 0.000 0.255 392 G C 0.105 175.010 174.900 0.007 0.000 1.219 392 G CA -0.622 44.483 45.100 0.008 0.000 0.901 392 G HN 0.571 nan 8.290 nan 0.000 0.548 393 K N 0.214 120.619 120.400 0.007 0.000 2.414 393 K HA -0.009 4.312 4.320 0.002 0.000 0.272 393 K C 0.201 176.806 176.600 0.008 0.000 0.993 393 K CA 0.273 56.563 56.287 0.006 0.000 0.964 393 K CB 0.204 32.708 32.500 0.006 0.000 0.925 393 K HN 0.534 nan 8.250 nan 0.000 0.487 394 N N 0.084 118.787 118.700 0.004 0.000 2.702 394 N HA -0.209 4.532 4.740 0.002 0.000 0.255 394 N C -0.995 174.527 175.510 0.022 0.000 0.983 394 N CA 0.505 53.560 53.050 0.009 0.000 0.768 394 N CB -1.264 37.230 38.487 0.013 0.000 0.918 394 N HN 0.397 nan 8.380 nan 0.000 0.540 395 C N -0.188 119.123 119.300 0.018 0.000 2.351 395 C HA 0.429 4.890 4.460 0.002 0.000 0.359 395 C C 0.583 175.609 174.990 0.060 0.000 1.193 395 C CA -0.681 58.360 59.018 0.040 0.000 2.270 395 C CB 1.097 28.853 27.740 0.026 0.000 2.369 395 C HN 0.473 nan 8.230 nan 0.000 0.553 396 H N 2.694 121.764 119.070 -0.000 0.000 2.727 396 H HA 0.507 5.064 4.556 0.002 0.000 0.330 396 H C -1.193 174.139 175.328 0.006 0.000 0.986 396 H CA -0.550 55.502 56.048 0.006 0.000 1.251 396 H CB 0.759 30.523 29.762 0.002 0.000 1.493 396 H HN 0.426 nan 8.280 nan 0.000 0.515 397 I N 4.558 125.251 120.570 0.205 0.000 2.362 397 I HA 0.325 4.497 4.170 0.002 0.000 0.289 397 I C 0.038 176.281 176.117 0.211 0.000 0.994 397 I CA -0.552 60.843 61.300 0.158 0.000 1.158 397 I CB 1.355 39.406 38.000 0.085 0.000 1.315 397 I HN 0.403 nan 8.210 nan 0.000 0.451 398 K N 5.175 125.683 120.400 0.179 0.000 2.482 398 K HA 0.426 4.747 4.320 0.002 0.000 0.251 398 K C 0.004 176.676 176.600 0.120 0.000 0.936 398 K CA -0.829 55.562 56.287 0.173 0.000 0.791 398 K CB 1.772 34.366 32.500 0.157 0.000 1.213 398 K HN 0.481 nan 8.250 nan 0.000 0.428 399 R N 1.562 122.159 120.500 0.163 0.000 3.225 399 R HA -0.250 4.091 4.340 0.002 0.000 0.245 399 R C -1.608 174.713 176.300 0.035 0.000 0.928 399 R CA 0.968 57.141 56.100 0.122 0.000 0.632 399 R CB -1.408 28.909 30.300 0.029 0.000 1.038 399 R HN 0.578 nan 8.270 nan 0.000 0.461 400 A N 1.048 123.954 122.820 0.143 0.000 2.485 400 A HA 0.822 5.143 4.320 0.002 0.000 0.292 400 A C -0.578 177.125 177.584 0.199 0.000 1.147 400 A CA -0.788 51.317 52.037 0.114 0.000 0.750 400 A CB 1.362 20.411 19.000 0.081 0.000 1.331 400 A HN 0.269 nan 8.150 nan 0.000 0.419 401 I N 1.805 122.471 120.570 0.161 0.000 2.466 401 I HA 0.247 4.418 4.170 0.002 0.000 0.279 401 I C -1.040 175.144 176.117 0.113 0.000 1.033 401 I CA -0.317 61.093 61.300 0.183 0.000 1.123 401 I CB 1.326 39.455 38.000 0.215 0.000 1.237 401 I HN 0.359 nan 8.210 nan 0.000 0.460 402 I N 4.903 125.528 120.570 0.091 0.000 2.281 402 I HA 0.194 4.366 4.170 0.002 0.000 0.293 402 I C 0.550 176.691 176.117 0.040 0.000 1.085 402 I CA 0.006 61.339 61.300 0.055 0.000 1.257 402 I CB 0.250 38.273 38.000 0.040 0.000 1.430 402 I HN 0.502 nan 8.210 nan 0.000 0.489 403 D N 6.000 126.416 120.400 0.026 0.000 2.369 403 D HA 0.037 4.678 4.640 0.002 0.000 0.241 403 D C 0.368 176.662 176.300 -0.010 0.000 1.271 403 D CA -0.125 53.879 54.000 0.006 0.000 0.942 403 D CB 0.974 41.763 40.800 -0.018 0.000 1.129 403 D HN 0.157 nan 8.370 nan 0.000 0.476 404 K N 1.837 122.224 120.400 -0.021 0.000 2.489 404 K HA -0.042 4.279 4.320 0.002 0.000 0.278 404 K C 0.260 176.831 176.600 -0.049 0.000 1.000 404 K CA 0.192 56.454 56.287 -0.042 0.000 1.012 404 K CB -0.100 32.378 32.500 -0.038 0.000 0.903 404 K HN 0.415 nan 8.250 nan 0.000 0.485 405 N N -1.349 117.294 118.700 -0.094 0.000 2.741 405 N HA -0.209 4.532 4.740 0.002 0.000 0.251 405 N C -0.413 175.066 175.510 -0.052 0.000 1.112 405 N CA 1.198 54.181 53.050 -0.111 0.000 0.750 405 N CB -1.695 36.748 38.487 -0.073 0.000 1.119 405 N HN 0.717 nan 8.380 nan 0.000 0.561 406 A N 0.709 123.508 122.820 -0.036 0.000 2.450 406 A HA 0.356 4.677 4.320 0.002 0.000 0.255 406 A C 0.704 178.282 177.584 -0.009 0.000 1.096 406 A CA -0.070 51.961 52.037 -0.010 0.000 0.778 406 A CB 0.286 19.287 19.000 0.000 0.000 1.031 406 A HN 0.264 nan 8.150 nan 0.000 0.494 407 R N 2.622 123.125 120.500 0.006 0.000 2.287 407 R HA 0.350 4.691 4.340 0.002 0.000 0.327 407 R C -1.085 175.222 176.300 0.012 0.000 1.109 407 R CA 0.083 56.189 56.100 0.009 0.000 1.013 407 R CB 0.497 30.808 30.300 0.019 0.000 1.126 407 R HN 0.666 nan 8.270 nan 0.000 0.503 408 I N 2.697 123.271 120.570 0.007 0.000 2.307 408 I HA 0.187 4.358 4.170 0.002 0.000 0.287 408 I C 1.205 177.328 176.117 0.009 0.000 1.054 408 I CA -0.370 60.934 61.300 0.008 0.000 1.218 408 I CB 1.329 39.332 38.000 0.006 0.000 1.398 408 I HN 0.615 nan 8.210 nan 0.000 0.475 409 G N 5.056 113.863 108.800 0.011 0.000 2.750 409 G HA2 0.009 3.970 3.960 0.002 0.000 0.250 409 G HA3 0.009 3.970 3.960 0.002 0.000 0.250 409 G C -0.085 174.822 174.900 0.010 0.000 1.230 409 G CA -0.491 44.615 45.100 0.012 0.000 0.883 409 G HN 0.542 nan 8.290 nan 0.000 0.573 410 D N 0.320 120.727 120.400 0.011 0.000 2.382 410 D HA 0.040 4.681 4.640 0.002 0.000 0.240 410 D C 0.790 177.097 176.300 0.012 0.000 1.146 410 D CA 0.173 54.180 54.000 0.011 0.000 0.897 410 D CB 0.508 41.314 40.800 0.011 0.000 1.197 410 D HN 0.449 nan 8.370 nan 0.000 0.432 411 N N -1.064 117.646 118.700 0.016 0.000 2.778 411 N HA -0.177 4.565 4.740 0.002 0.000 0.249 411 N C -0.338 175.183 175.510 0.018 0.000 1.069 411 N CA 0.340 53.402 53.050 0.019 0.000 0.831 411 N CB -1.357 37.139 38.487 0.014 0.000 1.142 411 N HN 0.175 nan 8.380 nan 0.000 0.573 412 V N 1.292 121.215 119.914 0.015 0.000 2.637 412 V HA 0.115 4.237 4.120 0.002 0.000 0.296 412 V C 0.774 176.880 176.094 0.020 0.000 1.046 412 V CA 0.332 62.635 62.300 0.004 0.000 1.066 412 V CB 1.275 33.094 31.823 -0.005 0.000 0.968 412 V HN 0.027 nan 8.190 nan 0.000 0.483 413 K N 5.817 126.216 120.400 -0.002 0.000 2.507 413 K HA 0.548 4.869 4.320 0.002 0.000 0.252 413 K C -1.085 175.488 176.600 -0.045 0.000 0.943 413 K CA -0.484 55.807 56.287 0.007 0.000 0.808 413 K CB 2.233 34.722 32.500 -0.018 0.000 1.142 413 K HN 0.484 nan 8.250 nan 0.000 0.426 414 I N 5.284 125.839 120.570 -0.025 0.000 2.523 414 I HA 0.220 4.391 4.170 0.002 0.000 0.281 414 I C 0.636 176.723 176.117 -0.050 0.000 1.126 414 I CA -0.057 61.206 61.300 -0.060 0.000 1.187 414 I CB 0.138 38.111 38.000 -0.044 0.000 1.478 414 I HN 0.587 nan 8.210 nan 0.000 0.522 415 I N 1.987 122.500 120.570 -0.094 0.000 4.139 415 I HA 0.072 4.243 4.170 0.002 0.000 0.335 415 I C 0.726 176.800 176.117 -0.071 0.000 1.327 415 I CA -0.058 61.178 61.300 -0.108 0.000 1.112 415 I CB 0.006 37.884 38.000 -0.204 0.000 1.058 415 I HN 0.575 nan 8.210 nan 0.000 0.396 416 N N 2.797 121.458 118.700 -0.065 0.000 2.686 416 N HA -0.225 4.516 4.740 0.002 0.000 0.261 416 N C 0.744 176.232 175.510 -0.037 0.000 1.001 416 N CA 0.571 53.596 53.050 -0.042 0.000 0.764 416 N CB -0.443 38.028 38.487 -0.027 0.000 0.898 416 N HN 0.333 nan 8.380 nan 0.000 0.544 417 K N 0.046 120.419 120.400 -0.044 0.000 2.032 417 K HA -0.212 4.109 4.320 0.002 0.000 0.218 417 K C 0.890 177.475 176.600 -0.024 0.000 1.054 417 K CA 2.019 58.283 56.287 -0.039 0.000 0.941 417 K CB -0.153 32.324 32.500 -0.039 0.000 0.720 417 K HN 0.473 nan 8.250 nan 0.000 0.449 418 D N 0.353 120.742 120.400 -0.018 0.000 2.350 418 D HA -0.144 4.497 4.640 0.002 0.000 0.216 418 D C 0.217 176.511 176.300 -0.011 0.000 0.968 418 D CA 0.564 54.557 54.000 -0.012 0.000 0.894 418 D CB -0.285 40.510 40.800 -0.008 0.000 0.909 418 D HN 0.270 nan 8.370 nan 0.000 0.520 419 N N 0.460 119.152 118.700 -0.012 0.000 2.771 419 N HA -0.177 4.564 4.740 0.002 0.000 0.249 419 N C -0.796 174.708 175.510 -0.010 0.000 1.069 419 N CA -0.030 53.014 53.050 -0.011 0.000 0.688 419 N CB -1.268 37.214 38.487 -0.008 0.000 0.928 419 N HN -0.080 nan 8.380 nan 0.000 0.551 420 V N 2.096 122.005 119.914 -0.008 0.000 2.655 420 V HA -0.005 4.117 4.120 0.002 0.000 0.300 420 V C 1.655 177.740 176.094 -0.016 0.000 1.044 420 V CA 0.326 62.620 62.300 -0.011 0.000 1.095 420 V CB 1.698 33.519 31.823 -0.003 0.000 0.952 420 V HN 0.340 nan 8.190 nan 0.000 0.485 421 Q N 2.576 122.362 119.800 -0.024 0.000 2.165 421 Q HA 0.189 4.530 4.340 0.002 0.000 0.197 421 Q C 0.306 176.279 176.000 -0.044 0.000 0.952 421 Q CA 0.886 56.674 55.803 -0.025 0.000 0.848 421 Q CB 0.546 29.273 28.738 -0.017 0.000 0.931 421 Q HN 0.814 nan 8.270 nan 0.000 0.470 422 E N -0.949 119.207 120.200 -0.075 0.000 2.340 422 E HA 0.717 5.068 4.350 0.002 0.000 0.273 422 E C -1.584 174.891 176.600 -0.208 0.000 0.891 422 E CA -0.643 55.667 56.400 -0.150 0.000 0.757 422 E CB 2.551 32.178 29.700 -0.122 0.000 1.231 422 E HN 0.121 nan 8.360 nan 0.000 0.439 423 A N 1.232 123.818 122.820 -0.389 0.000 2.549 423 A HA 0.575 4.896 4.320 0.002 0.000 0.306 423 A C -1.571 175.621 177.584 -0.653 0.000 1.053 423 A CA -0.400 51.412 52.037 -0.375 0.000 0.892 423 A CB 0.863 19.737 19.000 -0.210 0.000 1.329 423 A HN 0.553 nan 8.150 nan 0.000 0.388 424 A N 2.898 125.408 122.820 -0.517 0.000 2.260 424 A HA 0.707 5.028 4.320 0.002 0.000 0.312 424 A C 0.261 177.734 177.584 -0.186 0.000 1.321 424 A CA -0.524 51.301 52.037 -0.354 0.000 0.928 424 A CB 0.134 19.125 19.000 -0.014 0.000 1.158 424 A HN 0.626 nan 8.150 nan 0.000 0.542 425 R N 2.705 123.068 120.500 -0.228 0.000 2.734 425 R HA 0.138 4.479 4.340 0.002 0.000 0.395 425 R C -0.025 176.172 176.300 -0.172 0.000 1.096 425 R CA -0.182 55.721 56.100 -0.328 0.000 1.071 425 R CB 0.054 29.850 30.300 -0.839 0.000 1.348 425 R HN 0.831 nan 8.270 nan 0.000 0.600 426 E N 0.551 120.766 120.200 0.024 0.000 2.136 426 E HA -0.238 4.113 4.350 0.002 0.000 0.208 426 E C 1.728 178.349 176.600 0.034 0.000 1.035 426 E CA 2.884 59.325 56.400 0.068 0.000 0.838 426 E CB -0.127 29.648 29.700 0.126 0.000 0.748 426 E HN 0.454 nan 8.360 nan 0.000 0.459 427 T N -1.525 113.039 114.554 0.016 0.000 2.929 427 T HA -0.120 4.231 4.350 0.002 0.000 0.271 427 T C 0.999 175.722 174.700 0.038 0.000 1.085 427 T CA 1.323 63.438 62.100 0.024 0.000 1.125 427 T CB -0.043 68.834 68.868 0.015 0.000 0.874 427 T HN -0.038 nan 8.240 nan 0.000 0.494 428 D N 0.864 121.283 120.400 0.031 0.000 2.340 428 D HA 0.288 4.929 4.640 0.002 0.000 0.217 428 D C 1.617 178.062 176.300 0.242 0.000 1.081 428 D CA 0.660 54.736 54.000 0.128 0.000 0.842 428 D CB 0.179 41.087 40.800 0.179 0.000 0.934 428 D HN 0.609 nan 8.370 nan 0.000 0.511 429 G N 0.853 109.749 108.800 0.161 0.000 2.176 429 G HA2 -0.285 3.676 3.960 0.002 0.000 0.253 429 G HA3 -0.285 3.676 3.960 0.002 0.000 0.253 429 G C 0.174 175.241 174.900 0.278 0.000 0.979 429 G CA 0.757 45.969 45.100 0.188 0.000 0.641 429 G HN 0.504 nan 8.290 nan 0.000 0.530 430 Y N -2.840 117.502 120.300 0.071 0.000 2.818 430 Y HA 0.854 5.405 4.550 0.002 0.000 0.322 430 Y C -0.801 175.217 175.900 0.198 0.000 1.323 430 Y CA -2.348 55.811 58.100 0.098 0.000 1.090 430 Y CB 1.297 39.797 38.460 0.066 0.000 1.328 430 Y HN 0.495 nan 8.280 nan 0.000 0.482 431 F N 1.389 121.403 119.950 0.106 0.000 2.639 431 F HA 0.625 5.153 4.527 0.002 0.000 0.320 431 F C -2.031 173.834 175.800 0.109 0.000 1.128 431 F CA -1.018 56.994 58.000 0.020 0.000 1.037 431 F CB 1.469 40.484 39.000 0.024 0.000 1.288 431 F HN 0.493 nan 8.300 nan 0.000 0.463 432 I N 5.912 126.409 120.570 -0.122 0.000 2.377 432 I HA 0.487 4.658 4.170 0.002 0.000 0.293 432 I C -0.707 175.381 176.117 -0.049 0.000 0.987 432 I CA -0.904 60.399 61.300 0.004 0.000 1.185 432 I CB 1.720 39.715 38.000 -0.007 0.000 1.341 432 I HN 0.348 nan 8.210 nan 0.000 0.455 433 K N 3.485 123.946 120.400 0.101 0.000 2.535 433 K HA 0.333 4.655 4.320 0.002 0.000 0.250 433 K C -0.185 176.453 176.600 0.063 0.000 0.948 433 K CA -0.418 55.945 56.287 0.127 0.000 0.796 433 K CB 1.974 34.653 32.500 0.298 0.000 1.216 433 K HN 0.641 nan 8.250 nan 0.000 0.432 434 S N 1.417 117.140 115.700 0.039 0.000 3.521 434 S HA -0.233 4.238 4.470 0.002 0.000 0.328 434 S C 0.812 175.404 174.600 -0.013 0.000 1.165 434 S CA 1.536 59.747 58.200 0.019 0.000 0.941 434 S CB -1.476 61.744 63.200 0.033 0.000 0.951 434 S HN 1.161 nan 8.310 nan 0.000 0.539 435 G N -0.589 108.201 108.800 -0.016 0.000 2.159 435 G HA2 -0.269 3.692 3.960 0.002 0.000 0.256 435 G HA3 -0.269 3.692 3.960 0.002 0.000 0.256 435 G C -0.101 174.763 174.900 -0.060 0.000 0.977 435 G CA 0.243 45.324 45.100 -0.031 0.000 0.652 435 G HN 0.659 nan 8.290 nan 0.000 0.531 436 I N 1.336 121.866 120.570 -0.066 0.000 2.336 436 I HA 0.418 4.589 4.170 0.002 0.000 0.292 436 I C 0.648 176.768 176.117 0.005 0.000 0.991 436 I CA -1.196 60.037 61.300 -0.113 0.000 1.227 436 I CB 1.451 39.333 38.000 -0.195 0.000 1.366 436 I HN -0.126 nan 8.210 nan 0.000 0.466 437 V N 6.098 126.022 119.914 0.016 0.000 2.385 437 V HA 0.256 4.378 4.120 0.002 0.000 0.269 437 V C 0.492 176.651 176.094 0.108 0.000 1.043 437 V CA -0.223 62.128 62.300 0.086 0.000 0.906 437 V CB 0.948 32.790 31.823 0.032 0.000 0.995 437 V HN 0.767 nan 8.190 nan 0.000 0.467 438 T N 4.991 119.647 114.554 0.170 0.000 2.788 438 T HA 0.364 4.715 4.350 0.002 0.000 0.296 438 T C -0.046 174.743 174.700 0.149 0.000 1.009 438 T CA -0.276 61.907 62.100 0.138 0.000 0.949 438 T CB 1.217 70.150 68.868 0.109 0.000 0.946 438 T HN 0.341 nan 8.240 nan 0.000 0.453 439 V N 5.853 125.831 119.914 0.107 0.000 2.521 439 V HA 0.211 4.332 4.120 0.002 0.000 0.286 439 V C 0.926 177.054 176.094 0.056 0.000 1.034 439 V CA -0.465 61.897 62.300 0.103 0.000 1.045 439 V CB 0.142 32.002 31.823 0.061 0.000 0.974 439 V HN 0.758 nan 8.190 nan 0.000 0.480 440 I N 4.052 124.651 120.570 0.049 0.000 3.060 440 I HA 0.116 4.287 4.170 0.002 0.000 0.285 440 I C 0.888 176.998 176.117 -0.012 0.000 1.190 440 I CA -0.078 61.212 61.300 -0.017 0.000 1.363 440 I CB 0.235 38.218 38.000 -0.029 0.000 1.396 440 I HN 0.599 nan 8.210 nan 0.000 0.607 441 K N 3.752 124.131 120.400 -0.034 0.000 2.436 441 K HA -0.064 4.257 4.320 0.002 0.000 0.275 441 K C 0.052 176.653 176.600 0.002 0.000 0.999 441 K CA 0.042 56.319 56.287 -0.017 0.000 0.980 441 K CB 0.350 32.836 32.500 -0.023 0.000 0.919 441 K HN 0.669 nan 8.250 nan 0.000 0.484 442 D N -0.012 120.394 120.400 0.011 0.000 3.070 442 D HA -0.213 4.428 4.640 0.002 0.000 0.220 442 D C -0.493 175.824 176.300 0.029 0.000 1.176 442 D CA 1.368 55.384 54.000 0.027 0.000 0.924 442 D CB -1.120 39.704 40.800 0.040 0.000 1.124 442 D HN 0.666 nan 8.370 nan 0.000 0.411 443 A N 0.272 123.108 122.820 0.027 0.000 2.371 443 A HA 0.578 4.899 4.320 0.002 0.000 0.257 443 A C 0.228 177.835 177.584 0.039 0.000 1.089 443 A CA -0.307 51.754 52.037 0.039 0.000 0.794 443 A CB 0.814 19.846 19.000 0.052 0.000 1.029 443 A HN 0.287 nan 8.150 nan 0.000 0.488 444 L N 2.766 124.016 121.223 0.044 0.000 2.296 444 L HA 0.652 4.994 4.340 0.002 0.000 0.286 444 L C -1.117 175.781 176.870 0.046 0.000 1.023 444 L CA -0.537 54.326 54.840 0.039 0.000 0.812 444 L CB 0.906 42.988 42.059 0.037 0.000 1.223 444 L HN 0.642 nan 8.230 nan 0.000 0.421 445 I N 6.794 127.385 120.570 0.036 0.000 2.437 445 I HA 0.333 4.504 4.170 0.002 0.000 0.279 445 I C -2.146 173.984 176.117 0.021 0.000 1.028 445 I CA -2.007 59.312 61.300 0.032 0.000 1.142 445 I CB 1.567 39.575 38.000 0.014 0.000 1.266 445 I HN 0.440 nan 8.210 nan 0.000 0.461 446 P HA -0.052 nan 4.420 nan 0.000 0.266 446 P C -0.049 177.259 177.300 0.014 0.000 1.180 446 P CA 0.156 63.268 63.100 0.021 0.000 0.765 446 P CB 0.361 32.076 31.700 0.025 0.000 0.806 447 S N 1.456 117.164 115.700 0.013 0.000 2.569 447 S HA 0.319 4.790 4.470 0.002 0.000 0.274 447 S C 1.552 176.156 174.600 0.008 0.000 1.353 447 S CA 0.193 58.399 58.200 0.010 0.000 1.023 447 S CB -0.402 62.805 63.200 0.011 0.000 0.876 447 S HN 0.992 nan 8.310 nan 0.000 0.540 448 G N 0.241 109.045 108.800 0.006 0.000 2.284 448 G HA2 -0.251 3.710 3.960 0.002 0.000 0.261 448 G HA3 -0.251 3.710 3.960 0.002 0.000 0.261 448 G C 0.205 175.104 174.900 -0.002 0.000 0.997 448 G CA 0.230 45.332 45.100 0.004 0.000 0.621 448 G HN 0.707 nan 8.290 nan 0.000 0.534 449 I N 1.577 122.144 120.570 -0.005 0.000 2.710 449 I HA 0.236 4.407 4.170 0.002 0.000 0.286 449 I C 0.950 177.044 176.117 -0.037 0.000 1.181 449 I CA 0.347 61.637 61.300 -0.016 0.000 1.430 449 I CB 0.490 38.478 38.000 -0.020 0.000 1.367 449 I HN 0.116 nan 8.210 nan 0.000 0.577 450 I N 7.336 127.880 120.570 -0.044 0.000 2.418 450 I HA 0.429 4.600 4.170 0.002 0.000 0.287 450 I C 0.122 176.184 176.117 -0.093 0.000 1.008 450 I CA -0.350 60.914 61.300 -0.060 0.000 1.104 450 I CB 1.689 39.666 38.000 -0.039 0.000 1.264 450 I HN 0.374 nan 8.210 nan 0.000 0.438 451 I N 0.000 120.482 120.570 -0.147 0.000 2.984 451 I HA 0.000 4.171 4.170 0.002 0.000 0.288 451 I CA 0.000 61.168 61.300 -0.220 0.000 1.566 451 I CB 0.000 37.712 38.000 -0.479 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494