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 3fkj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVAHENARRI ISDILGKQNI ERVWFVGCGG SLTGFWPGKY FLDCEASKLA DATA SEQUENCE VGYITSNEFV HATPKALGKN SVVILASXXX XTAETVAAAR VAREKGAATI DATA SEQUENCE GLVYQPDTPL CEYSDYIIEY QWARYPETVD PAQQKAAYSL WLALEILAQT DATA SEQUENCE EGYAQYDELV SAFGRFSDVV HGAQRQVQED AQRFAAEWKD EKVVYXXGSG DATA SEQUENCE PSFGAAHQES ICILLEXQWI NSASIHSGEY FHGPFEITEP GTPFILLQSS DATA SEQUENCE GRTRPLDDRA IRFIERYQGK LQLIDADKLG IQDLSTDVGE YFCGLLHNCV DATA SEQUENCE LDVYNLALAT ARNHPLTTRR YXWKVEY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.488 174.600 -0.187 0.000 1.055 2 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 2 S CB 0.000 63.088 63.200 -0.187 0.000 0.593 3 V N 4.754 124.592 119.914 -0.127 0.000 2.392 3 V HA -0.070 4.050 4.120 -0.000 0.000 0.249 3 V C 2.393 178.394 176.094 -0.154 0.000 1.059 3 V CA 3.286 65.527 62.300 -0.099 0.000 1.051 3 V CB -0.934 30.876 31.823 -0.021 0.000 0.658 3 V HN 1.070 nan 8.190 nan 0.000 0.455 4 A N -1.277 121.355 122.820 -0.315 0.000 1.877 4 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 4 A C 2.137 179.190 177.584 -0.885 0.000 1.186 4 A CA 2.094 53.786 52.037 -0.576 0.000 0.620 4 A CB -1.153 17.186 19.000 -1.101 0.000 0.822 4 A HN 0.849 nan 8.150 nan 0.000 0.443 5 H N -0.847 117.340 119.070 -1.473 0.000 2.289 5 H HA -0.175 4.381 4.556 -0.000 0.000 0.296 5 H C 2.402 177.466 175.328 -0.439 0.000 1.091 5 H CA 2.193 57.504 56.048 -1.228 0.000 1.274 5 H CB 0.077 29.223 29.762 -1.028 0.000 1.364 5 H HN 0.550 nan 8.280 nan 0.000 0.490 6 E N 1.133 121.178 120.200 -0.258 0.000 2.110 6 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 6 E C 1.925 178.483 176.600 -0.070 0.000 0.988 6 E CA 1.295 57.592 56.400 -0.171 0.000 0.804 6 E CB -0.597 29.015 29.700 -0.146 0.000 0.745 6 E HN 0.585 nan 8.360 nan 0.000 0.458 7 N N 0.449 119.123 118.700 -0.043 0.000 2.043 7 N HA -0.069 4.671 4.740 -0.000 0.000 0.193 7 N C 2.162 177.697 175.510 0.041 0.000 1.037 7 N CA 1.993 55.058 53.050 0.025 0.000 0.851 7 N CB -0.631 37.916 38.487 0.101 0.000 1.027 7 N HN 0.514 nan 8.380 nan 0.000 0.422 8 A N 0.955 123.821 122.820 0.078 0.000 1.902 8 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 8 A C 2.315 179.957 177.584 0.096 0.000 1.181 8 A CA 1.618 53.731 52.037 0.127 0.000 0.623 8 A CB -0.475 18.663 19.000 0.230 0.000 0.818 8 A HN 0.244 nan 8.150 nan 0.000 0.443 9 R N -0.208 120.357 120.500 0.108 0.000 2.070 9 R HA -0.086 4.254 4.340 -0.000 0.000 0.233 9 R C 2.401 178.717 176.300 0.028 0.000 1.137 9 R CA 1.800 57.962 56.100 0.104 0.000 0.945 9 R CB -0.344 30.013 30.300 0.095 0.000 0.845 9 R HN 0.512 nan 8.270 nan 0.000 0.430 10 R N 0.015 120.516 120.500 0.001 0.000 2.083 10 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 10 R C 2.403 178.668 176.300 -0.059 0.000 1.137 10 R CA 1.965 58.058 56.100 -0.012 0.000 0.951 10 R CB -0.618 29.683 30.300 0.001 0.000 0.851 10 R HN 0.314 nan 8.270 nan 0.000 0.434 11 I N 0.730 121.233 120.570 -0.112 0.000 2.127 11 I HA -0.295 3.874 4.170 -0.000 0.000 0.241 11 I C 2.207 178.097 176.117 -0.378 0.000 1.075 11 I CA 1.164 62.246 61.300 -0.362 0.000 1.334 11 I CB -0.227 37.580 38.000 -0.321 0.000 1.040 11 I HN 0.103 nan 8.210 nan 0.000 0.405 12 I N 0.569 121.038 120.570 -0.169 0.000 2.439 12 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 12 I C 2.763 178.839 176.117 -0.068 0.000 1.139 12 I CA 1.466 62.702 61.300 -0.107 0.000 1.438 12 I CB -1.362 36.630 38.000 -0.013 0.000 1.085 12 I HN 0.303 nan 8.210 nan 0.000 0.427 13 S N 0.394 116.069 115.700 -0.042 0.000 2.368 13 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 13 S C 1.763 176.357 174.600 -0.010 0.000 1.029 13 S CA 1.252 59.443 58.200 -0.015 0.000 0.988 13 S CB -0.554 62.645 63.200 -0.000 0.000 0.838 13 S HN 0.348 nan 8.310 nan 0.000 0.462 14 D N 1.790 122.177 120.400 -0.022 0.000 2.104 14 D HA -0.051 4.589 4.640 -0.000 0.000 0.194 14 D C 1.727 178.065 176.300 0.064 0.000 0.994 14 D CA 1.345 55.370 54.000 0.041 0.000 0.830 14 D CB -0.404 40.467 40.800 0.117 0.000 0.959 14 D HN 0.475 nan 8.370 nan 0.000 0.452 15 I N -0.081 120.481 120.570 -0.013 0.000 2.226 15 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 15 I C 2.248 178.387 176.117 0.036 0.000 1.100 15 I CA 0.716 62.040 61.300 0.040 0.000 1.374 15 I CB -0.164 37.817 38.000 -0.033 0.000 1.057 15 I HN 0.095 nan 8.210 nan 0.000 0.413 16 L N 0.278 121.507 121.223 0.010 0.000 2.376 16 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 16 L C 2.400 179.283 176.870 0.022 0.000 1.133 16 L CA 0.841 55.690 54.840 0.014 0.000 0.816 16 L CB -0.666 41.396 42.059 0.005 0.000 0.933 16 L HN 0.302 nan 8.230 nan 0.000 0.449 17 G N -0.415 108.402 108.800 0.028 0.000 2.679 17 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.212 17 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.212 17 G C 1.554 176.477 174.900 0.038 0.000 1.137 17 G CA 0.316 45.435 45.100 0.032 0.000 0.787 17 G HN 0.342 nan 8.290 nan 0.000 0.534 18 K N -1.166 119.262 120.400 0.047 0.000 2.474 18 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 18 K C 0.741 177.368 176.600 0.045 0.000 1.220 18 K CA 0.121 56.438 56.287 0.050 0.000 0.966 18 K CB 0.660 33.203 32.500 0.072 0.000 1.049 18 K HN 0.536 nan 8.250 nan 0.000 0.554 19 Q N -0.510 119.315 119.800 0.042 0.000 2.737 19 Q HA 0.356 4.696 4.340 -0.000 0.000 0.307 19 Q C -1.390 174.627 176.000 0.029 0.000 0.905 19 Q CA -1.168 54.658 55.803 0.038 0.000 0.753 19 Q CB 0.723 29.490 28.738 0.048 0.000 1.463 19 Q HN -0.225 nan 8.270 nan 0.000 0.455 20 N N 0.014 118.728 118.700 0.024 0.000 2.458 20 N HA 0.508 5.248 4.740 -0.000 0.000 0.271 20 N C -0.730 174.790 175.510 0.016 0.000 1.210 20 N CA -0.353 52.706 53.050 0.016 0.000 0.978 20 N CB 0.856 39.349 38.487 0.011 0.000 1.206 20 N HN 0.538 nan 8.380 nan 0.000 0.536 21 I N 1.272 121.844 120.570 0.003 0.000 2.460 21 I HA 0.182 4.352 4.170 -0.000 0.000 0.277 21 I C 0.752 176.855 176.117 -0.024 0.000 1.057 21 I CA -0.048 61.247 61.300 -0.008 0.000 1.179 21 I CB 0.632 38.621 38.000 -0.017 0.000 1.329 21 I HN 0.436 nan 8.210 nan 0.000 0.478 22 E N 4.436 124.623 120.200 -0.021 0.000 2.276 22 E HA 0.177 4.527 4.350 -0.000 0.000 0.193 22 E C 0.100 176.646 176.600 -0.091 0.000 0.983 22 E CA 0.487 56.862 56.400 -0.042 0.000 0.861 22 E CB 0.584 30.273 29.700 -0.018 0.000 0.817 22 E HN 0.496 nan 8.360 nan 0.000 0.485 23 R N 0.337 120.775 120.500 -0.102 0.000 2.651 23 R HA 0.494 4.834 4.340 -0.000 0.000 0.278 23 R C -1.451 174.712 176.300 -0.228 0.000 1.010 23 R CA -0.579 55.376 56.100 -0.242 0.000 0.896 23 R CB 2.641 32.754 30.300 -0.312 0.000 1.211 23 R HN -0.165 nan 8.270 nan 0.000 0.456 24 V N 2.103 121.781 119.914 -0.392 0.000 2.604 24 V HA 0.507 4.627 4.120 -0.000 0.000 0.305 24 V C -0.714 175.072 176.094 -0.513 0.000 1.043 24 V CA -0.712 61.361 62.300 -0.380 0.000 0.888 24 V CB 2.107 33.652 31.823 -0.463 0.000 0.995 24 V HN 0.603 nan 8.190 nan 0.000 0.429 25 W N 3.188 124.266 121.300 -0.370 0.000 2.632 25 W HA 0.577 5.237 4.660 -0.000 0.000 0.328 25 W C -1.180 174.971 176.519 -0.613 0.000 1.044 25 W CA -0.764 56.376 57.345 -0.342 0.000 1.225 25 W CB 2.031 31.385 29.460 -0.176 0.000 1.396 25 W HN 0.417 nan 8.180 nan 0.000 0.499 26 F N 2.223 122.135 119.950 -0.064 0.000 2.405 26 F HA 0.425 4.952 4.527 -0.000 0.000 0.355 26 F C 0.261 175.907 175.800 -0.257 0.000 1.121 26 F CA -0.677 57.062 58.000 -0.436 0.000 1.112 26 F CB 0.857 39.677 39.000 -0.299 0.000 1.126 26 F HN -0.250 nan 8.300 nan 0.000 0.481 27 V N 2.631 122.467 119.914 -0.130 0.000 2.577 27 V HA 0.958 5.078 4.120 -0.000 0.000 0.303 27 V C -0.013 176.178 176.094 0.161 0.000 1.042 27 V CA -0.616 61.630 62.300 -0.091 0.000 0.872 27 V CB 1.342 32.877 31.823 -0.481 0.000 0.998 27 V HN 0.975 nan 8.190 nan 0.000 0.423 28 G N 2.272 111.161 108.800 0.149 0.000 2.428 28 G HA2 0.528 4.488 3.960 -0.000 0.000 0.304 28 G HA3 0.528 4.488 3.960 -0.000 0.000 0.304 28 G C -1.692 173.267 174.900 0.098 0.000 1.303 28 G CA -0.365 44.838 45.100 0.173 0.000 0.825 28 G HN 0.717 nan 8.290 nan 0.000 0.484 29 C N 0.140 119.493 119.300 0.088 0.000 2.441 29 C HA 0.923 5.383 4.460 -0.000 0.000 0.318 29 C C 1.311 176.335 174.990 0.055 0.000 1.222 29 C CA 0.711 59.772 59.018 0.072 0.000 1.474 29 C CB 0.383 28.171 27.740 0.080 0.000 2.125 29 C HN 2.341 nan 8.230 nan 0.000 0.479 30 G N 3.081 111.914 108.800 0.055 0.000 2.596 30 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.304 30 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.304 30 G C 1.134 176.050 174.900 0.027 0.000 1.189 30 G CA 0.652 45.775 45.100 0.038 0.000 0.986 30 G HN 1.534 nan 8.290 nan 0.000 0.548 31 G N -0.550 108.248 108.800 -0.004 0.000 2.509 31 G HA2 0.166 4.126 3.960 -0.000 0.000 0.218 31 G HA3 0.166 4.126 3.960 -0.000 0.000 0.218 31 G C 1.854 176.715 174.900 -0.065 0.000 1.124 31 G CA 1.907 46.991 45.100 -0.026 0.000 0.776 31 G HN 1.070 nan 8.290 nan 0.000 0.547 32 S N -0.490 115.178 115.700 -0.053 0.000 2.562 32 S HA 0.109 4.579 4.470 -0.000 0.000 0.221 32 S C 1.796 176.323 174.600 -0.122 0.000 0.975 32 S CA 0.048 58.179 58.200 -0.115 0.000 0.918 32 S CB 0.135 63.328 63.200 -0.012 0.000 0.772 32 S HN 0.276 nan 8.310 nan 0.000 0.531 33 L N 1.768 122.991 121.223 -0.000 0.000 2.262 33 L HA 0.086 4.426 4.340 -0.000 0.000 0.197 33 L C 2.533 179.514 176.870 0.184 0.000 1.073 33 L CA 1.882 56.773 54.840 0.086 0.000 0.800 33 L CB -1.353 40.700 42.059 -0.010 0.000 0.987 33 L HN 0.347 nan 8.230 nan 0.000 0.470 34 T N -3.058 111.609 114.554 0.188 0.000 2.849 34 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 34 T C 1.957 176.763 174.700 0.177 0.000 1.066 34 T CA 0.997 63.259 62.100 0.270 0.000 1.130 34 T CB -1.477 67.470 68.868 0.131 0.000 0.864 34 T HN 0.378 nan 8.240 nan 0.000 0.481 35 G N 0.282 109.062 108.800 -0.033 0.000 2.499 35 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.221 35 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.221 35 G C 0.948 175.758 174.900 -0.151 0.000 1.109 35 G CA 0.402 45.404 45.100 -0.164 0.000 0.749 35 G HN 0.563 nan 8.290 nan 0.000 0.568 36 F N -1.194 118.831 119.950 0.124 0.000 2.789 36 F HA 0.259 4.786 4.527 -0.000 0.000 0.300 36 F C 2.049 177.763 175.800 -0.143 0.000 1.132 36 F CA -1.362 56.581 58.000 -0.094 0.000 1.404 36 F CB -0.310 38.602 39.000 -0.147 0.000 1.114 36 F HN 0.240 nan 8.300 nan 0.000 0.584 37 W N 2.899 124.258 121.300 0.099 0.000 2.321 37 W HA -0.188 4.472 4.660 -0.000 0.000 0.306 37 W C -0.973 175.525 176.519 -0.035 0.000 1.217 37 W CA 1.872 59.206 57.345 -0.018 0.000 1.257 37 W CB -1.370 28.093 29.460 0.006 0.000 1.145 37 W HN 0.040 nan 8.180 nan 0.000 0.509 38 P HA -0.151 nan 4.420 nan 0.000 0.215 38 P C 1.764 178.988 177.300 -0.127 0.000 1.157 38 P CA 3.039 66.124 63.100 -0.024 0.000 0.868 38 P CB -0.769 30.889 31.700 -0.069 0.000 0.788 39 G N -0.045 108.645 108.800 -0.183 0.000 2.394 39 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 39 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 39 G C 1.621 176.424 174.900 -0.161 0.000 1.165 39 G CA 0.603 45.615 45.100 -0.146 0.000 0.784 39 G HN 0.225 nan 8.290 nan 0.000 0.535 40 K N -0.406 119.712 120.400 -0.471 0.000 2.020 40 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 40 K C 2.167 178.541 176.600 -0.375 0.000 1.050 40 K CA 1.634 57.707 56.287 -0.357 0.000 0.929 40 K CB -0.452 31.698 32.500 -0.584 0.000 0.714 40 K HN 0.348 nan 8.250 nan 0.000 0.443 41 Y N 0.614 120.524 120.300 -0.649 0.000 2.145 41 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 41 Y C 2.087 177.869 175.900 -0.196 0.000 1.145 41 Y CA 1.973 59.788 58.100 -0.475 0.000 1.148 41 Y CB -0.688 37.530 38.460 -0.403 0.000 0.981 41 Y HN 0.171 nan 8.280 nan 0.000 0.507 42 F N 0.292 120.026 119.950 -0.360 0.000 2.069 42 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 42 F C 1.970 177.447 175.800 -0.537 0.000 1.113 42 F CA 2.039 59.647 58.000 -0.653 0.000 1.214 42 F CB -0.698 37.890 39.000 -0.686 0.000 0.978 42 F HN 0.057 nan 8.300 nan 0.000 0.474 43 L N -0.138 120.898 121.223 -0.311 0.000 2.046 43 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 43 L C 2.176 178.836 176.870 -0.351 0.000 1.077 43 L CA 1.494 56.145 54.840 -0.315 0.000 0.747 43 L CB -0.925 41.093 42.059 -0.067 0.000 0.896 43 L HN 0.100 nan 8.230 nan 0.000 0.432 44 D N -0.481 119.718 120.400 -0.335 0.000 2.144 44 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 44 D C 2.242 178.337 176.300 -0.341 0.000 0.984 44 D CA 1.235 55.050 54.000 -0.307 0.000 0.834 44 D CB -0.222 40.399 40.800 -0.299 0.000 0.955 44 D HN 0.377 nan 8.370 nan 0.000 0.465 45 C N 0.566 119.586 119.300 -0.466 0.000 2.486 45 C HA 0.032 4.492 4.460 -0.000 0.000 0.279 45 C C 2.345 177.130 174.990 -0.342 0.000 1.302 45 C CA 0.331 59.118 59.018 -0.384 0.000 1.720 45 C CB -0.202 27.323 27.740 -0.359 0.000 2.030 45 C HN 0.316 nan 8.230 nan 0.000 0.490 46 E N 0.566 120.443 120.200 -0.539 0.000 2.340 46 E HA 0.220 4.570 4.350 -0.000 0.000 0.198 46 E C 0.805 177.191 176.600 -0.357 0.000 0.961 46 E CA 0.226 56.314 56.400 -0.519 0.000 0.905 46 E CB -0.097 28.963 29.700 -1.067 0.000 0.884 46 E HN 0.500 nan 8.360 nan 0.000 0.491 47 A N 1.242 123.852 122.820 -0.350 0.000 2.309 47 A HA 0.313 4.633 4.320 -0.000 0.000 0.290 47 A C 0.957 178.449 177.584 -0.155 0.000 1.206 47 A CA -0.231 51.678 52.037 -0.214 0.000 0.850 47 A CB 0.593 19.477 19.000 -0.192 0.000 1.118 47 A HN -0.017 nan 8.150 nan 0.000 0.523 48 S N 1.630 117.265 115.700 -0.108 0.000 2.478 48 S HA -0.004 4.466 4.470 -0.000 0.000 0.222 48 S C 1.396 175.951 174.600 -0.076 0.000 1.008 48 S CA 1.044 59.193 58.200 -0.085 0.000 0.928 48 S CB 0.058 63.222 63.200 -0.060 0.000 0.781 48 S HN 0.783 nan 8.310 nan 0.000 0.518 49 K N -0.069 120.286 120.400 -0.075 0.000 2.425 49 K HA 0.310 4.630 4.320 -0.000 0.000 0.201 49 K C -0.232 176.319 176.600 -0.082 0.000 1.128 49 K CA -0.202 56.045 56.287 -0.066 0.000 1.000 49 K CB 0.309 32.780 32.500 -0.049 0.000 0.961 49 K HN 0.086 nan 8.250 nan 0.000 0.555 50 L N 1.670 122.833 121.223 -0.099 0.000 2.416 50 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 50 L C -0.516 176.262 176.870 -0.153 0.000 1.161 50 L CA -0.028 54.738 54.840 -0.123 0.000 0.845 50 L CB 0.722 42.706 42.059 -0.125 0.000 1.119 50 L HN 0.071 nan 8.230 nan 0.000 0.464 51 A N 5.156 127.859 122.820 -0.195 0.000 2.290 51 A HA 0.686 5.006 4.320 -0.000 0.000 0.310 51 A C -1.022 176.347 177.584 -0.359 0.000 1.202 51 A CA -0.512 51.375 52.037 -0.249 0.000 0.837 51 A CB 0.806 19.654 19.000 -0.254 0.000 1.139 51 A HN 0.488 nan 8.150 nan 0.000 0.509 52 V N 2.565 122.292 119.914 -0.312 0.000 2.483 52 V HA 0.679 4.799 4.120 -0.000 0.000 0.297 52 V C 0.686 176.617 176.094 -0.272 0.000 1.027 52 V CA -0.094 62.027 62.300 -0.297 0.000 0.855 52 V CB 1.559 33.307 31.823 -0.126 0.000 0.995 52 V HN 1.157 nan 8.190 nan 0.000 0.424 53 G N 2.637 111.185 108.800 -0.418 0.000 2.454 53 G HA2 0.652 4.612 3.960 -0.000 0.000 0.329 53 G HA3 0.652 4.612 3.960 -0.000 0.000 0.329 53 G C -1.894 173.182 174.900 0.293 0.000 1.177 53 G CA -0.629 44.375 45.100 -0.160 0.000 0.951 53 G HN 0.661 nan 8.290 nan 0.000 0.485 54 Y N 1.008 121.478 120.300 0.284 0.000 2.294 54 Y HA 0.570 5.120 4.550 -0.000 0.000 0.329 54 Y C -1.647 174.450 175.900 0.328 0.000 1.135 54 Y CA -1.010 57.290 58.100 0.334 0.000 1.213 54 Y CB 1.173 39.809 38.460 0.295 0.000 1.141 54 Y HN 0.579 nan 8.280 nan 0.000 0.446 55 I N 4.451 125.081 120.570 0.100 0.000 2.644 55 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 55 I C -0.640 175.503 176.117 0.044 0.000 1.180 55 I CA -0.178 61.207 61.300 0.141 0.000 1.040 55 I CB 2.321 40.513 38.000 0.320 0.000 1.255 55 I HN 0.570 nan 8.210 nan 0.000 0.422 56 T N 4.016 118.612 114.554 0.069 0.000 2.928 56 T HA 0.123 4.473 4.350 -0.000 0.000 0.305 56 T C 1.270 176.038 174.700 0.113 0.000 1.035 56 T CA 0.731 62.874 62.100 0.073 0.000 1.145 56 T CB 0.560 69.476 68.868 0.081 0.000 0.963 56 T HN 0.745 nan 8.240 nan 0.000 0.545 57 S N 3.996 119.755 115.700 0.099 0.000 2.365 57 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 57 S C 2.003 176.715 174.600 0.186 0.000 1.039 57 S CA 1.383 59.654 58.200 0.119 0.000 1.033 57 S CB -0.376 62.884 63.200 0.100 0.000 0.887 57 S HN 0.785 nan 8.310 nan 0.000 0.447 58 N N 0.876 119.671 118.700 0.160 0.000 2.409 58 N HA -0.024 4.716 4.740 -0.000 0.000 0.179 58 N C 1.578 177.225 175.510 0.228 0.000 1.032 58 N CA 0.686 53.856 53.050 0.199 0.000 0.898 58 N CB -0.095 38.460 38.487 0.114 0.000 0.971 58 N HN 0.562 nan 8.380 nan 0.000 0.441 59 E N -1.143 119.156 120.200 0.166 0.000 2.112 59 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 59 E C 1.589 178.292 176.600 0.171 0.000 0.979 59 E CA 0.486 56.978 56.400 0.152 0.000 0.814 59 E CB -0.206 29.570 29.700 0.126 0.000 0.762 59 E HN 0.324 nan 8.360 nan 0.000 0.460 60 F N 0.447 120.416 119.950 0.031 0.000 2.126 60 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 60 F C 1.861 177.624 175.800 -0.062 0.000 1.096 60 F CA 1.276 59.247 58.000 -0.048 0.000 1.255 60 F CB -0.134 38.819 39.000 -0.078 0.000 0.997 60 F HN -0.080 nan 8.300 nan 0.000 0.479 61 V N -0.431 119.559 119.914 0.128 0.000 2.307 61 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 61 V C 2.122 178.137 176.094 -0.131 0.000 1.045 61 V CA 2.452 64.740 62.300 -0.021 0.000 1.024 61 V CB -0.885 30.969 31.823 0.051 0.000 0.651 61 V HN 0.344 nan 8.190 nan 0.000 0.449 62 H N -0.339 118.700 119.070 -0.051 0.000 2.448 62 H HA 0.433 4.989 4.556 -0.000 0.000 0.292 62 H C 1.087 176.372 175.328 -0.072 0.000 1.035 62 H CA 0.936 56.955 56.048 -0.049 0.000 1.349 62 H CB 0.044 29.797 29.762 -0.015 0.000 1.425 62 H HN 0.447 nan 8.280 nan 0.000 0.539 63 A N 0.813 123.645 122.820 0.019 0.000 2.978 63 A HA 0.335 4.655 4.320 -0.000 0.000 0.341 63 A C -0.317 177.184 177.584 -0.139 0.000 1.105 63 A CA -0.650 51.366 52.037 -0.036 0.000 0.819 63 A CB -0.192 18.817 19.000 0.016 0.000 1.080 63 A HN 0.119 nan 8.150 nan 0.000 0.476 64 T N 4.106 118.511 114.554 -0.249 0.000 2.814 64 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 64 T C -2.252 172.246 174.700 -0.336 0.000 0.956 64 T CA -0.519 61.300 62.100 -0.470 0.000 1.123 64 T CB 0.410 68.955 68.868 -0.538 0.000 0.902 64 T HN 0.472 nan 8.240 nan 0.000 0.528 65 P HA 0.136 nan 4.420 nan 0.000 0.264 65 P C 0.651 177.878 177.300 -0.123 0.000 1.193 65 P CA -0.191 62.836 63.100 -0.122 0.000 0.763 65 P CB 0.746 32.483 31.700 0.062 0.000 0.810 66 K N 2.253 122.632 120.400 -0.036 0.000 2.211 66 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 66 K C 1.838 178.459 176.600 0.035 0.000 1.047 66 K CA 1.510 57.785 56.287 -0.020 0.000 0.935 66 K CB -0.340 32.159 32.500 -0.002 0.000 0.728 66 K HN 0.495 nan 8.250 nan 0.000 0.452 67 A N 1.349 124.246 122.820 0.129 0.000 2.125 67 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 67 A C 0.944 178.721 177.584 0.321 0.000 1.156 67 A CA 0.401 52.583 52.037 0.242 0.000 0.671 67 A CB -0.286 18.925 19.000 0.351 0.000 0.794 67 A HN 0.209 nan 8.150 nan 0.000 0.459 68 L N -0.016 121.284 121.223 0.129 0.000 2.455 68 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 68 L C 0.529 177.416 176.870 0.028 0.000 1.174 68 L CA 1.044 55.859 54.840 -0.040 0.000 0.869 68 L CB 0.274 42.063 42.059 -0.451 0.000 1.130 68 L HN 0.342 nan 8.230 nan 0.000 0.474 69 G N 2.561 111.419 108.800 0.095 0.000 2.435 69 G HA2 0.172 4.132 3.960 -0.000 0.000 0.296 69 G HA3 0.172 4.132 3.960 -0.000 0.000 0.296 69 G C -0.146 174.802 174.900 0.080 0.000 1.240 69 G CA -0.058 45.081 45.100 0.065 0.000 0.872 69 G HN 0.263 nan 8.290 nan 0.000 0.480 70 K N 0.270 120.705 120.400 0.060 0.000 2.147 70 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 70 K C 1.361 177.999 176.600 0.063 0.000 1.049 70 K CA 1.414 57.734 56.287 0.054 0.000 0.936 70 K CB -0.340 32.183 32.500 0.039 0.000 0.722 70 K HN 0.459 nan 8.250 nan 0.000 0.446 71 N N 0.728 119.469 118.700 0.068 0.000 2.376 71 N HA 0.163 4.903 4.740 -0.000 0.000 0.249 71 N C -0.766 174.792 175.510 0.080 0.000 1.140 71 N CA 0.021 53.107 53.050 0.061 0.000 0.870 71 N CB 0.830 39.341 38.487 0.041 0.000 1.124 71 N HN 0.075 nan 8.380 nan 0.000 0.505 72 S N 0.070 115.847 115.700 0.128 0.000 2.608 72 S HA 0.545 5.015 4.470 -0.000 0.000 0.291 72 S C 0.160 174.847 174.600 0.145 0.000 1.146 72 S CA -0.582 57.737 58.200 0.197 0.000 1.043 72 S CB 2.501 65.938 63.200 0.396 0.000 1.037 72 S HN -0.136 nan 8.310 nan 0.000 0.520 73 V N 2.694 122.678 119.914 0.116 0.000 2.448 73 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 73 V C -0.602 175.530 176.094 0.064 0.000 1.025 73 V CA -0.672 61.668 62.300 0.065 0.000 0.859 73 V CB 1.703 33.522 31.823 -0.008 0.000 0.988 73 V HN 0.662 nan 8.190 nan 0.000 0.431 74 V N 6.311 126.257 119.914 0.054 0.000 2.384 74 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 74 V C -0.179 175.868 176.094 -0.079 0.000 1.020 74 V CA -0.360 61.927 62.300 -0.023 0.000 0.850 74 V CB 1.629 33.425 31.823 -0.045 0.000 0.987 74 V HN 0.675 nan 8.190 nan 0.000 0.436 75 I N 6.508 126.957 120.570 -0.201 0.000 2.362 75 I HA 0.517 4.687 4.170 -0.000 0.000 0.289 75 I C -0.866 175.181 176.117 -0.116 0.000 0.994 75 I CA -0.410 60.802 61.300 -0.145 0.000 1.158 75 I CB 1.515 39.378 38.000 -0.228 0.000 1.315 75 I HN 0.384 nan 8.210 nan 0.000 0.451 76 L N 5.954 127.275 121.223 0.163 0.000 2.354 76 L HA 0.926 5.266 4.340 -0.000 0.000 0.264 76 L C -0.215 176.946 176.870 0.485 0.000 1.008 76 L CA -0.420 54.606 54.840 0.310 0.000 0.819 76 L CB 1.947 44.094 42.059 0.146 0.000 1.339 76 L HN 0.660 nan 8.230 nan 0.000 0.420 77 A N 0.604 123.689 122.820 0.440 0.000 2.498 77 A HA 0.925 5.245 4.320 -0.000 0.000 0.298 77 A C -0.848 176.855 177.584 0.198 0.000 1.075 77 A CA -0.420 51.781 52.037 0.273 0.000 0.714 77 A CB 2.103 21.115 19.000 0.020 0.000 1.299 77 A HN 0.575 nan 8.150 nan 0.000 0.407 84 A N 2.185 125.057 122.820 0.086 0.000 2.024 84 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 84 A C 2.179 179.813 177.584 0.083 0.000 1.164 84 A CA 1.708 53.792 52.037 0.079 0.000 0.643 84 A CB -0.183 18.853 19.000 0.060 0.000 0.806 84 A HN 0.820 nan 8.150 nan 0.000 0.451 85 E N -0.697 119.559 120.200 0.093 0.000 2.216 85 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 85 E C 1.511 178.171 176.600 0.100 0.000 0.988 85 E CA 1.505 57.967 56.400 0.103 0.000 0.834 85 E CB -0.957 28.816 29.700 0.121 0.000 0.772 85 E HN 0.436 nan 8.360 nan 0.000 0.479 86 T N 1.521 116.135 114.554 0.100 0.000 2.896 86 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 86 T C 2.162 176.920 174.700 0.096 0.000 1.050 86 T CA 1.097 63.255 62.100 0.098 0.000 1.140 86 T CB -0.150 68.785 68.868 0.113 0.000 0.877 86 T HN -0.002 nan 8.240 nan 0.000 0.457 87 V N 2.158 122.137 119.914 0.108 0.000 2.252 87 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 87 V C 2.968 179.079 176.094 0.028 0.000 1.056 87 V CA 1.933 64.312 62.300 0.132 0.000 1.022 87 V CB -1.328 30.593 31.823 0.163 0.000 0.641 87 V HN 0.537 nan 8.190 nan 0.000 0.445 88 A N -0.161 122.660 122.820 0.000 0.000 1.940 88 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 88 A C 2.384 179.936 177.584 -0.054 0.000 1.176 88 A CA 2.330 54.322 52.037 -0.074 0.000 0.631 88 A CB -0.769 18.217 19.000 -0.023 0.000 0.814 88 A HN 0.631 nan 8.150 nan 0.000 0.446 89 A N -0.360 122.487 122.820 0.046 0.000 1.930 89 A HA 0.235 4.555 4.320 -0.000 0.000 0.217 89 A C 2.486 180.128 177.584 0.098 0.000 1.175 89 A CA 1.841 53.971 52.037 0.155 0.000 0.627 89 A CB -0.919 18.164 19.000 0.137 0.000 0.815 89 A HN 1.015 nan 8.150 nan 0.000 0.443 90 A N -0.104 122.733 122.820 0.028 0.000 1.877 90 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 90 A C 2.249 179.806 177.584 -0.044 0.000 1.186 90 A CA 1.749 53.813 52.037 0.045 0.000 0.620 90 A CB -0.566 18.520 19.000 0.143 0.000 0.822 90 A HN 0.545 nan 8.150 nan 0.000 0.443 91 R N -0.364 119.921 120.500 -0.358 0.000 2.094 91 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 91 R C 2.010 178.158 176.300 -0.253 0.000 1.137 91 R CA 2.141 57.844 56.100 -0.661 0.000 0.943 91 R CB -0.602 29.060 30.300 -1.063 0.000 0.850 91 R HN 0.298 nan 8.270 nan 0.000 0.433 92 V N 1.126 120.941 119.914 -0.166 0.000 2.287 92 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 92 V C 2.544 178.605 176.094 -0.055 0.000 1.053 92 V CA 2.027 64.260 62.300 -0.112 0.000 1.027 92 V CB -0.893 30.856 31.823 -0.123 0.000 0.646 92 V HN 0.605 nan 8.190 nan 0.000 0.447 93 A N 0.235 123.087 122.820 0.053 0.000 1.851 93 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 93 A C 2.407 180.013 177.584 0.037 0.000 1.195 93 A CA 2.410 54.498 52.037 0.084 0.000 0.622 93 A CB -0.668 18.409 19.000 0.127 0.000 0.831 93 A HN 0.538 nan 8.150 nan 0.000 0.444 94 R N -0.072 120.453 120.500 0.042 0.000 2.080 94 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 94 R C 1.988 178.301 176.300 0.022 0.000 1.137 94 R CA 1.990 58.121 56.100 0.052 0.000 0.943 94 R CB -0.457 29.903 30.300 0.101 0.000 0.846 94 R HN 0.655 nan 8.270 nan 0.000 0.431 95 E N -0.013 120.181 120.200 -0.010 0.000 2.219 95 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 95 E C 1.666 178.248 176.600 -0.030 0.000 0.998 95 E CA 1.287 57.672 56.400 -0.025 0.000 0.818 95 E CB 0.082 29.746 29.700 -0.061 0.000 0.741 95 E HN 0.168 nan 8.360 nan 0.000 0.477 96 K N -1.105 119.273 120.400 -0.038 0.000 2.426 96 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 96 K C 0.884 177.479 176.600 -0.008 0.000 1.028 96 K CA 0.675 56.937 56.287 -0.041 0.000 1.047 96 K CB 0.685 33.137 32.500 -0.080 0.000 0.821 96 K HN 0.233 nan 8.250 nan 0.000 0.513 97 G N -0.823 107.984 108.800 0.012 0.000 2.175 97 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 97 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 97 G C 0.159 175.089 174.900 0.050 0.000 0.982 97 G CA -0.005 45.113 45.100 0.029 0.000 0.641 97 G HN 0.472 nan 8.290 nan 0.000 0.527 98 A N 0.178 123.033 122.820 0.058 0.000 2.388 98 A HA 0.861 5.181 4.320 -0.000 0.000 0.257 98 A C 0.949 178.589 177.584 0.093 0.000 1.095 98 A CA 0.898 52.987 52.037 0.087 0.000 0.791 98 A CB 0.602 19.663 19.000 0.103 0.000 1.029 98 A HN 2.073 nan 8.150 nan 0.000 0.489 99 A N 1.846 124.733 122.820 0.111 0.000 2.425 99 A HA 0.567 4.887 4.320 -0.000 0.000 0.249 99 A C 0.691 178.360 177.584 0.143 0.000 1.084 99 A CA 0.485 52.610 52.037 0.146 0.000 0.781 99 A CB -0.257 18.856 19.000 0.189 0.000 1.019 99 A HN 1.498 nan 8.150 nan 0.000 0.490 100 T N -0.000 114.654 114.554 0.166 0.000 2.807 100 T HA 0.686 5.036 4.350 -0.000 0.000 0.279 100 T C -0.502 174.325 174.700 0.213 0.000 0.993 100 T CA -0.343 61.845 62.100 0.147 0.000 0.970 100 T CB 0.745 69.685 68.868 0.120 0.000 0.950 100 T HN 0.380 nan 8.240 nan 0.000 0.441 101 I N 2.255 122.924 120.570 0.166 0.000 2.389 101 I HA 0.589 4.759 4.170 -0.000 0.000 0.288 101 I C 0.628 176.846 176.117 0.169 0.000 0.999 101 I CA -0.826 60.585 61.300 0.186 0.000 1.129 101 I CB 1.901 39.984 38.000 0.138 0.000 1.288 101 I HN 0.944 nan 8.210 nan 0.000 0.444 102 G N 6.787 115.687 108.800 0.167 0.000 2.422 102 G HA2 0.630 4.590 3.960 -0.000 0.000 0.317 102 G HA3 0.630 4.590 3.960 -0.000 0.000 0.317 102 G C -0.996 174.007 174.900 0.171 0.000 1.210 102 G CA -0.425 44.777 45.100 0.170 0.000 0.930 102 G HN 0.246 nan 8.290 nan 0.000 0.468 103 L N 2.905 124.275 121.223 0.246 0.000 2.265 103 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 103 L C 0.449 177.534 176.870 0.357 0.000 1.058 103 L CA -0.826 54.199 54.840 0.307 0.000 0.809 103 L CB 1.224 43.501 42.059 0.362 0.000 1.179 103 L HN 0.455 nan 8.230 nan 0.000 0.429 104 V N 0.729 120.750 119.914 0.179 0.000 2.925 104 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 104 V C 0.069 175.834 176.094 -0.549 0.000 1.104 104 V CA -0.696 61.587 62.300 -0.028 0.000 0.954 104 V CB 1.699 33.513 31.823 -0.015 0.000 1.022 104 V HN 0.647 nan 8.190 nan 0.000 0.427 105 Y N 2.367 122.259 120.300 -0.679 0.000 2.230 105 Y HA 0.362 4.912 4.550 -0.000 0.000 0.294 105 Y C 1.380 177.112 175.900 -0.280 0.000 1.120 105 Y CA 1.157 58.855 58.100 -0.671 0.000 1.129 105 Y CB 0.352 38.566 38.460 -0.410 0.000 1.040 105 Y HN 0.723 nan 8.280 nan 0.000 0.519 106 Q N 2.272 121.949 119.800 -0.205 0.000 2.245 106 Q HA 0.307 4.647 4.340 -0.000 0.000 0.256 106 Q C -2.392 173.530 176.000 -0.130 0.000 0.942 106 Q CA -2.469 53.207 55.803 -0.211 0.000 0.896 106 Q CB 1.573 30.261 28.738 -0.083 0.000 1.272 106 Q HN 0.146 nan 8.270 nan 0.000 0.442 107 P HA 0.104 nan 4.420 nan 0.000 0.276 107 P C -0.746 176.521 177.300 -0.056 0.000 1.261 107 P CA -0.092 62.959 63.100 -0.081 0.000 0.800 107 P CB 0.586 32.237 31.700 -0.082 0.000 1.066 108 D N -3.205 117.168 120.400 -0.045 0.000 3.059 108 D HA -0.143 4.497 4.640 -0.000 0.000 0.213 108 D C 0.332 176.615 176.300 -0.027 0.000 1.144 108 D CA 1.776 55.753 54.000 -0.038 0.000 0.975 108 D CB -2.418 38.360 40.800 -0.037 0.000 1.125 108 D HN 0.611 nan 8.370 nan 0.000 0.412 109 T N -3.654 110.889 114.554 -0.019 0.000 2.849 109 T HA 0.453 4.803 4.350 -0.000 0.000 0.284 109 T C -1.483 173.225 174.700 0.012 0.000 1.004 109 T CA -1.372 60.728 62.100 0.001 0.000 1.021 109 T CB 1.757 70.633 68.868 0.013 0.000 1.013 109 T HN -0.293 nan 8.240 nan 0.000 0.527 110 P HA -0.072 nan 4.420 nan 0.000 0.217 110 P C 1.543 178.885 177.300 0.069 0.000 1.148 110 P CA 0.309 63.435 63.100 0.044 0.000 0.828 110 P CB -0.058 31.683 31.700 0.069 0.000 0.783 111 L N -0.673 120.602 121.223 0.088 0.000 2.141 111 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 111 L C 1.961 178.883 176.870 0.087 0.000 1.094 111 L CA 1.616 56.530 54.840 0.123 0.000 0.763 111 L CB -1.278 40.856 42.059 0.126 0.000 0.908 111 L HN -0.014 nan 8.230 nan 0.000 0.437 112 C N -0.292 119.028 119.300 0.032 0.000 2.403 112 C HA -0.213 4.247 4.460 -0.000 0.000 0.279 112 C C 2.680 177.630 174.990 -0.066 0.000 1.269 112 C CA 1.187 60.200 59.018 -0.008 0.000 1.774 112 C CB -1.108 26.615 27.740 -0.028 0.000 1.993 112 C HN 0.657 nan 8.230 nan 0.000 0.496 113 E N -0.678 119.437 120.200 -0.142 0.000 2.153 113 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 113 E C 0.791 177.105 176.600 -0.478 0.000 0.988 113 E CA 1.294 57.477 56.400 -0.361 0.000 0.811 113 E CB -0.018 29.356 29.700 -0.544 0.000 0.746 113 E HN 0.829 nan 8.360 nan 0.000 0.466 114 Y N -0.319 119.986 120.300 0.008 0.000 2.584 114 Y HA 0.295 4.845 4.550 -0.000 0.000 0.254 114 Y C -0.074 175.834 175.900 0.013 0.000 1.177 114 Y CA -0.312 57.794 58.100 0.010 0.000 1.216 114 Y CB 1.044 39.516 38.460 0.021 0.000 1.172 114 Y HN -0.180 nan 8.280 nan 0.000 0.529 115 S N 1.165 116.921 115.700 0.094 0.000 2.420 115 S HA 0.091 4.561 4.470 -0.000 0.000 0.313 115 S C 0.358 174.955 174.600 -0.004 0.000 1.079 115 S CA -0.663 57.583 58.200 0.076 0.000 1.104 115 S CB 0.820 64.070 63.200 0.083 0.000 0.969 115 S HN 0.267 nan 8.310 nan 0.000 0.471 116 D N 1.519 121.902 120.400 -0.028 0.000 2.178 116 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 116 D C -0.290 175.669 176.300 -0.569 0.000 0.980 116 D CA 1.662 55.493 54.000 -0.281 0.000 0.842 116 D CB 0.094 40.733 40.800 -0.268 0.000 0.948 116 D HN 0.566 nan 8.370 nan 0.000 0.472 117 Y N -0.900 119.416 120.300 0.027 0.000 2.457 117 Y HA 0.505 5.055 4.550 -0.000 0.000 0.343 117 Y C -0.193 175.717 175.900 0.017 0.000 0.994 117 Y CA -0.907 57.203 58.100 0.017 0.000 1.031 117 Y CB 1.767 40.240 38.460 0.021 0.000 1.246 117 Y HN -0.340 nan 8.280 nan 0.000 0.449 118 I N 4.285 124.934 120.570 0.132 0.000 2.436 118 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 118 I C -0.910 175.224 176.117 0.029 0.000 1.010 118 I CA -0.547 60.793 61.300 0.067 0.000 1.098 118 I CB 1.755 39.770 38.000 0.024 0.000 1.266 118 I HN 0.473 nan 8.210 nan 0.000 0.434 119 I N 5.654 126.215 120.570 -0.014 0.000 2.382 119 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 119 I C -0.225 175.834 176.117 -0.096 0.000 1.007 119 I CA -0.404 60.815 61.300 -0.135 0.000 1.142 119 I CB 1.269 39.039 38.000 -0.383 0.000 1.289 119 I HN 0.545 nan 8.210 nan 0.000 0.453 120 E N 6.920 127.072 120.200 -0.081 0.000 1.932 120 E HA 0.120 4.470 4.350 -0.000 0.000 0.275 120 E C -0.838 175.766 176.600 0.007 0.000 1.159 120 E CA -0.383 55.959 56.400 -0.097 0.000 0.905 120 E CB 0.240 29.881 29.700 -0.099 0.000 1.059 120 E HN 0.414 nan 8.360 nan 0.000 0.400 121 Y N 0.560 120.933 120.300 0.121 0.000 2.296 121 Y HA 0.197 4.747 4.550 -0.000 0.000 0.343 121 Y C 0.329 176.438 175.900 0.349 0.000 1.292 121 Y CA -0.914 57.381 58.100 0.324 0.000 1.490 121 Y CB 0.570 39.263 38.460 0.388 0.000 1.359 121 Y HN 0.221 nan 8.280 nan 0.000 0.599 122 Q N 1.123 121.321 119.800 0.664 0.000 2.256 122 Q HA 0.260 4.600 4.340 -0.000 0.000 0.257 122 Q C -1.780 174.669 176.000 0.748 0.000 0.936 122 Q CA -0.344 55.783 55.803 0.540 0.000 0.903 122 Q CB 2.391 31.347 28.738 0.363 0.000 1.263 122 Q HN 0.991 nan 8.270 nan 0.000 0.440 123 W N 1.199 122.800 121.300 0.500 0.000 3.256 123 W HA 0.615 5.275 4.660 -0.000 0.000 0.324 123 W C -1.889 174.790 176.519 0.266 0.000 1.196 123 W CA -0.346 57.219 57.345 0.367 0.000 1.206 123 W CB 1.424 31.066 29.460 0.303 0.000 1.385 123 W HN 0.669 nan 8.180 nan 0.000 0.522 124 A N 4.468 126.766 122.820 -0.871 0.000 2.556 124 A HA 0.720 5.040 4.320 -0.000 0.000 0.294 124 A C -1.477 175.240 177.584 -1.444 0.000 1.091 124 A CA -1.180 50.215 52.037 -1.070 0.000 0.704 124 A CB 1.804 20.580 19.000 -0.374 0.000 1.300 124 A HN 0.711 nan 8.150 nan 0.000 0.406 125 R N 1.309 121.154 120.500 -1.092 0.000 2.288 125 R HA 0.228 4.568 4.340 -0.000 0.000 0.330 125 R C -0.831 175.318 176.300 -0.251 0.000 1.069 125 R CA -0.207 55.579 56.100 -0.523 0.000 0.941 125 R CB -0.140 30.027 30.300 -0.222 0.000 0.998 125 R HN 0.734 nan 8.270 nan 0.000 0.452 126 Y N 7.256 127.413 120.300 -0.238 0.000 2.904 126 Y HA -0.030 4.520 4.550 -0.000 0.000 0.336 126 Y C -1.306 174.529 175.900 -0.108 0.000 1.263 126 Y CA -0.892 57.116 58.100 -0.155 0.000 1.547 126 Y CB 0.873 39.267 38.460 -0.110 0.000 1.272 126 Y HN 0.619 nan 8.280 nan 0.000 0.596 127 P HA -0.061 nan 4.420 nan 0.000 0.241 127 P C -0.685 176.230 177.300 -0.642 0.000 1.191 127 P CA 0.641 62.927 63.100 -1.356 0.000 0.771 127 P CB 0.185 31.332 31.700 -0.922 0.000 0.929 128 E N 0.996 120.974 120.200 -0.370 0.000 2.376 128 E HA 0.172 4.522 4.350 -0.000 0.000 0.266 128 E C 0.515 176.994 176.600 -0.203 0.000 1.009 128 E CA 0.487 56.743 56.400 -0.240 0.000 0.902 128 E CB 0.488 30.069 29.700 -0.197 0.000 0.972 128 E HN 0.236 nan 8.360 nan 0.000 0.439 129 T N -0.887 113.588 114.554 -0.130 0.000 2.907 129 T HA 0.695 5.045 4.350 -0.000 0.000 0.290 129 T C -0.467 174.227 174.700 -0.010 0.000 1.066 129 T CA -0.820 61.236 62.100 -0.072 0.000 1.012 129 T CB 1.847 70.665 68.868 -0.084 0.000 1.184 129 T HN 0.257 nan 8.240 nan 0.000 0.522 130 V N -0.174 119.765 119.914 0.042 0.000 3.182 130 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 130 V C -1.381 174.802 176.094 0.149 0.000 1.240 130 V CA -0.937 61.421 62.300 0.096 0.000 1.063 130 V CB 2.174 34.066 31.823 0.114 0.000 1.076 130 V HN 1.174 nan 8.190 nan 0.000 0.446 131 D N 3.214 123.713 120.400 0.164 0.000 2.382 131 D HA 0.228 4.868 4.640 -0.000 0.000 0.259 131 D C -1.706 174.732 176.300 0.230 0.000 1.224 131 D CA -1.361 52.750 54.000 0.184 0.000 0.894 131 D CB 1.765 42.658 40.800 0.155 0.000 1.127 131 D HN 0.248 nan 8.370 nan 0.000 0.487 132 P HA -0.141 nan 4.420 nan 0.000 0.217 132 P C 0.872 178.447 177.300 0.457 0.000 1.148 132 P CA 1.462 64.761 63.100 0.332 0.000 0.828 132 P CB 0.111 31.966 31.700 0.258 0.000 0.783 133 A N -0.718 122.372 122.820 0.451 0.000 2.121 133 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 133 A C 1.907 179.582 177.584 0.153 0.000 1.154 133 A CA 1.284 53.583 52.037 0.438 0.000 0.679 133 A CB -0.899 18.339 19.000 0.397 0.000 0.795 133 A HN 0.264 nan 8.150 nan 0.000 0.458 134 Q N -0.631 119.247 119.800 0.130 0.000 2.219 134 Q HA 0.139 4.479 4.340 -0.000 0.000 0.209 134 Q C 0.004 176.197 176.000 0.322 0.000 0.854 134 Q CA -0.234 55.609 55.803 0.066 0.000 0.960 134 Q CB 0.463 29.320 28.738 0.199 0.000 1.116 134 Q HN 0.711 nan 8.270 nan 0.000 0.500 135 Q N 0.553 120.535 119.800 0.304 0.000 2.382 135 Q HA 0.066 4.406 4.340 -0.000 0.000 0.229 135 Q C 0.842 177.013 176.000 0.285 0.000 1.006 135 Q CA -0.006 56.006 55.803 0.348 0.000 0.916 135 Q CB 0.925 29.840 28.738 0.295 0.000 1.235 135 Q HN 0.024 nan 8.270 nan 0.000 0.512 136 K N 0.931 121.333 120.400 0.004 0.000 2.020 136 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 136 K C 1.756 178.341 176.600 -0.025 0.000 1.050 136 K CA 1.780 57.885 56.287 -0.304 0.000 0.929 136 K CB -0.255 31.701 32.500 -0.907 0.000 0.714 136 K HN 0.703 nan 8.250 nan 0.000 0.443 137 A N 0.729 123.536 122.820 -0.020 0.000 1.972 137 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 137 A C 2.275 179.920 177.584 0.102 0.000 1.169 137 A CA 1.762 53.813 52.037 0.022 0.000 0.635 137 A CB -0.716 18.301 19.000 0.028 0.000 0.810 137 A HN 0.528 nan 8.150 nan 0.000 0.446 138 A N -1.295 121.627 122.820 0.170 0.000 1.902 138 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 138 A C 2.034 179.755 177.584 0.229 0.000 1.181 138 A CA 1.574 53.742 52.037 0.219 0.000 0.623 138 A CB -0.823 18.370 19.000 0.321 0.000 0.818 138 A HN 0.555 nan 8.150 nan 0.000 0.443 139 Y N 1.307 121.797 120.300 0.317 0.000 2.333 139 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 139 Y C 3.098 179.180 175.900 0.303 0.000 1.144 139 Y CA 1.355 59.673 58.100 0.364 0.000 1.228 139 Y CB -0.379 38.261 38.460 0.300 0.000 0.985 139 Y HN 0.532 nan 8.280 nan 0.000 0.542 140 S N -0.504 115.425 115.700 0.381 0.000 2.368 140 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 140 S C 2.007 176.700 174.600 0.155 0.000 1.030 140 S CA 1.393 59.794 58.200 0.335 0.000 0.999 140 S CB -0.825 62.521 63.200 0.243 0.000 0.844 140 S HN 0.362 nan 8.310 nan 0.000 0.459 141 L N 0.199 121.423 121.223 0.002 0.000 2.095 141 L HA 0.312 4.652 4.340 -0.000 0.000 0.204 141 L C 2.164 178.910 176.870 -0.208 0.000 1.080 141 L CA 1.205 55.898 54.840 -0.246 0.000 0.759 141 L CB -1.040 40.742 42.059 -0.461 0.000 0.914 141 L HN 0.420 nan 8.230 nan 0.000 0.439 142 W N -0.287 120.991 121.300 -0.036 0.000 2.333 142 W HA -0.227 4.433 4.660 -0.000 0.000 0.316 142 W C 2.436 178.957 176.519 0.004 0.000 1.215 142 W CA 1.226 58.507 57.345 -0.106 0.000 1.278 142 W CB -0.379 28.987 29.460 -0.156 0.000 1.154 142 W HN 0.059 nan 8.180 nan 0.000 0.486 143 L N -0.232 121.208 121.223 0.363 0.000 2.083 143 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 143 L C 2.618 179.606 176.870 0.197 0.000 1.083 143 L CA 1.296 56.303 54.840 0.279 0.000 0.752 143 L CB -1.131 41.116 42.059 0.312 0.000 0.899 143 L HN 0.027 nan 8.230 nan 0.000 0.433 144 A N -0.150 122.772 122.820 0.170 0.000 1.873 144 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 144 A C 2.188 179.826 177.584 0.090 0.000 1.186 144 A CA 1.431 53.559 52.037 0.152 0.000 0.616 144 A CB -0.695 18.396 19.000 0.152 0.000 0.823 144 A HN 0.299 nan 8.150 nan 0.000 0.442 145 L N -0.047 121.097 121.223 -0.132 0.000 2.013 145 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 145 L C 2.194 179.178 176.870 0.191 0.000 1.073 145 L CA 2.494 57.267 54.840 -0.111 0.000 0.753 145 L CB -0.519 41.427 42.059 -0.189 0.000 0.890 145 L HN 0.386 nan 8.230 nan 0.000 0.432 146 E N -0.434 119.896 120.200 0.217 0.000 2.112 146 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 146 E C 2.376 179.065 176.600 0.147 0.000 0.979 146 E CA 1.355 57.900 56.400 0.240 0.000 0.814 146 E CB -0.235 29.606 29.700 0.235 0.000 0.762 146 E HN 0.594 nan 8.360 nan 0.000 0.460 147 I N 0.892 121.531 120.570 0.114 0.000 2.127 147 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 147 I C 2.518 178.673 176.117 0.063 0.000 1.075 147 I CA 0.860 62.199 61.300 0.064 0.000 1.334 147 I CB -0.266 37.756 38.000 0.038 0.000 1.040 147 I HN 0.093 nan 8.210 nan 0.000 0.405 148 L N 1.008 122.285 121.223 0.090 0.000 2.017 148 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 148 L C 2.543 179.480 176.870 0.111 0.000 1.073 148 L CA 2.216 57.100 54.840 0.074 0.000 0.745 148 L CB -0.804 41.291 42.059 0.059 0.000 0.894 148 L HN 0.198 nan 8.230 nan 0.000 0.432 149 A N -1.196 121.728 122.820 0.173 0.000 1.902 149 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 149 A C 2.153 179.764 177.584 0.045 0.000 1.181 149 A CA 1.812 53.938 52.037 0.149 0.000 0.623 149 A CB -0.575 18.522 19.000 0.162 0.000 0.818 149 A HN 0.680 nan 8.150 nan 0.000 0.443 150 Q N -0.788 119.040 119.800 0.046 0.000 2.432 150 Q HA -0.033 4.307 4.340 -0.000 0.000 0.205 150 Q C 1.832 177.840 176.000 0.013 0.000 0.945 150 Q CA 1.326 57.138 55.803 0.016 0.000 0.924 150 Q CB 0.026 28.777 28.738 0.023 0.000 1.016 150 Q HN 0.922 nan 8.270 nan 0.000 0.503 151 T N -2.482 112.084 114.554 0.021 0.000 3.480 151 T HA 0.015 4.365 4.350 -0.000 0.000 0.229 151 T C 1.644 176.350 174.700 0.010 0.000 0.944 151 T CA 0.136 62.242 62.100 0.010 0.000 1.388 151 T CB -0.297 68.572 68.868 0.002 0.000 1.180 151 T HN 0.106 nan 8.240 nan 0.000 0.414 152 E N 1.497 121.706 120.200 0.015 0.000 2.230 152 E HA 0.327 4.677 4.350 -0.000 0.000 0.192 152 E C 0.820 177.442 176.600 0.037 0.000 0.987 152 E CA 0.505 56.915 56.400 0.017 0.000 0.841 152 E CB -0.299 29.405 29.700 0.006 0.000 0.783 152 E HN 0.860 nan 8.360 nan 0.000 0.481 153 G N 0.113 108.950 108.800 0.061 0.000 2.692 153 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.686 153 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.686 153 G C -1.470 173.551 174.900 0.202 0.000 1.243 153 G CA -0.165 44.989 45.100 0.090 0.000 0.782 153 G HN 0.176 nan 8.290 nan 0.000 0.625 154 Y N 1.525 121.871 120.300 0.076 0.000 2.322 154 Y HA 0.628 5.178 4.550 -0.000 0.000 0.324 154 Y C 1.063 177.054 175.900 0.152 0.000 1.027 154 Y CA 0.242 58.423 58.100 0.135 0.000 1.179 154 Y CB 1.276 39.889 38.460 0.256 0.000 1.136 154 Y HN 1.319 nan 8.280 nan 0.000 0.449 155 A N 3.625 126.311 122.820 -0.224 0.000 1.978 155 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 155 A C 1.245 178.634 177.584 -0.324 0.000 1.170 155 A CA 1.742 53.648 52.037 -0.219 0.000 0.636 155 A CB -0.150 18.760 19.000 -0.150 0.000 0.810 155 A HN 0.783 nan 8.150 nan 0.000 0.448 156 Q N -1.945 117.366 119.800 -0.815 0.000 2.217 156 Q HA 0.238 4.578 4.340 -0.000 0.000 0.226 156 Q C 0.809 176.741 176.000 -0.114 0.000 0.875 156 Q CA -0.280 55.250 55.803 -0.455 0.000 0.974 156 Q CB -0.329 28.218 28.738 -0.317 0.000 1.079 156 Q HN 0.743 nan 8.270 nan 0.000 0.463 157 Y N 1.239 121.506 120.300 -0.055 0.000 2.081 157 Y HA -0.343 4.207 4.550 -0.000 0.000 0.280 157 Y C 1.322 177.340 175.900 0.196 0.000 1.163 157 Y CA 2.189 60.450 58.100 0.268 0.000 1.135 157 Y CB 0.286 38.892 38.460 0.245 0.000 0.970 157 Y HN 0.236 nan 8.280 nan 0.000 0.498 158 D N -0.753 119.789 120.400 0.237 0.000 2.144 158 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 158 D C 2.209 178.556 176.300 0.077 0.000 0.978 158 D CA 1.380 55.468 54.000 0.147 0.000 0.833 158 D CB -0.447 40.463 40.800 0.183 0.000 0.961 158 D HN 0.414 nan 8.370 nan 0.000 0.470 159 E N 0.565 120.811 120.200 0.076 0.000 2.153 159 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 159 E C 2.183 178.829 176.600 0.077 0.000 0.988 159 E CA 0.247 56.684 56.400 0.063 0.000 0.811 159 E CB -0.440 29.292 29.700 0.054 0.000 0.746 159 E HN 0.377 nan 8.360 nan 0.000 0.466 160 L N -0.570 120.725 121.223 0.121 0.000 2.131 160 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 160 L C 2.499 179.413 176.870 0.075 0.000 1.087 160 L CA 0.911 55.844 54.840 0.154 0.000 0.767 160 L CB -0.014 42.167 42.059 0.202 0.000 0.917 160 L HN 0.187 nan 8.230 nan 0.000 0.441 161 V N -0.501 119.397 119.914 -0.027 0.000 2.515 161 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 161 V C 2.678 178.861 176.094 0.149 0.000 1.058 161 V CA 1.776 64.089 62.300 0.022 0.000 1.064 161 V CB -0.276 31.503 31.823 -0.072 0.000 0.675 161 V HN 0.711 nan 8.190 nan 0.000 0.461 162 S N 0.602 116.356 115.700 0.091 0.000 2.395 162 S HA -0.016 4.454 4.470 -0.000 0.000 0.225 162 S C 2.142 176.755 174.600 0.022 0.000 1.027 162 S CA 1.008 59.256 58.200 0.079 0.000 0.965 162 S CB -0.292 62.943 63.200 0.058 0.000 0.812 162 S HN 0.505 nan 8.310 nan 0.000 0.482 163 A N 1.494 124.280 122.820 -0.056 0.000 1.873 163 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 163 A C 1.955 179.355 177.584 -0.306 0.000 1.193 163 A CA 1.771 53.631 52.037 -0.295 0.000 0.629 163 A CB -1.338 17.362 19.000 -0.500 0.000 0.826 163 A HN 0.541 nan 8.150 nan 0.000 0.447 164 F N 0.662 120.506 119.950 -0.176 0.000 2.216 164 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 164 F C 2.502 178.385 175.800 0.138 0.000 1.085 164 F CA 0.769 58.764 58.000 -0.009 0.000 1.326 164 F CB -0.797 38.107 39.000 -0.160 0.000 1.027 164 F HN 0.246 nan 8.300 nan 0.000 0.497 165 G N -0.556 108.431 108.800 0.312 0.000 2.422 165 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 165 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 165 G C 1.820 176.813 174.900 0.155 0.000 1.146 165 G CA 0.386 45.623 45.100 0.229 0.000 0.769 165 G HN 0.276 nan 8.290 nan 0.000 0.547 166 R N -0.981 119.574 120.500 0.090 0.000 2.297 166 R HA 0.175 4.515 4.340 -0.000 0.000 0.197 166 R C 1.889 178.223 176.300 0.057 0.000 0.943 166 R CA -0.151 55.969 56.100 0.034 0.000 1.038 166 R CB -0.210 30.072 30.300 -0.029 0.000 0.957 166 R HN 0.387 nan 8.270 nan 0.000 0.484 167 F N 1.196 121.122 119.950 -0.039 0.000 2.186 167 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 167 F C 2.423 178.257 175.800 0.057 0.000 1.090 167 F CA 1.193 59.168 58.000 -0.043 0.000 1.307 167 F CB -0.366 38.631 39.000 -0.005 0.000 1.019 167 F HN -0.122 nan 8.300 nan 0.000 0.489 168 S N -0.140 115.573 115.700 0.022 0.000 2.370 168 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 168 S C 1.947 176.480 174.600 -0.112 0.000 1.033 168 S CA 1.884 60.057 58.200 -0.045 0.000 1.011 168 S CB -0.565 62.628 63.200 -0.011 0.000 0.852 168 S HN 0.462 nan 8.310 nan 0.000 0.457 169 D N 0.319 120.648 120.400 -0.118 0.000 2.117 169 D HA -0.046 4.593 4.640 -0.000 0.000 0.198 169 D C 2.116 178.370 176.300 -0.075 0.000 0.982 169 D CA 1.092 55.025 54.000 -0.111 0.000 0.828 169 D CB -0.405 40.348 40.800 -0.079 0.000 0.967 169 D HN 0.284 nan 8.370 nan 0.000 0.464 170 V N 0.915 120.762 119.914 -0.113 0.000 2.287 170 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 170 V C 2.712 178.706 176.094 -0.168 0.000 1.053 170 V CA 1.043 63.268 62.300 -0.125 0.000 1.027 170 V CB -0.449 31.309 31.823 -0.109 0.000 0.646 170 V HN 0.039 nan 8.190 nan 0.000 0.447 171 V N -0.309 119.423 119.914 -0.303 0.000 2.255 171 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 171 V C 2.363 178.405 176.094 -0.087 0.000 1.051 171 V CA 2.467 64.605 62.300 -0.270 0.000 1.018 171 V CB -0.913 30.679 31.823 -0.384 0.000 0.641 171 V HN 0.611 nan 8.190 nan 0.000 0.445 172 H N 0.501 119.483 119.070 -0.146 0.000 2.353 172 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 172 H C 2.344 177.631 175.328 -0.068 0.000 1.090 172 H CA 1.568 57.569 56.048 -0.079 0.000 1.327 172 H CB -1.028 28.698 29.762 -0.059 0.000 1.383 172 H HN 0.435 nan 8.280 nan 0.000 0.508 173 G N 0.112 108.943 108.800 0.051 0.000 2.440 173 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 173 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 173 G C 1.928 176.813 174.900 -0.025 0.000 1.154 173 G CA 1.193 46.294 45.100 0.001 0.000 0.767 173 G HN 0.561 nan 8.290 nan 0.000 0.552 174 A N 0.180 122.971 122.820 -0.049 0.000 1.897 174 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 174 A C 2.334 179.876 177.584 -0.070 0.000 1.181 174 A CA 1.775 53.775 52.037 -0.061 0.000 0.620 174 A CB -0.397 18.553 19.000 -0.082 0.000 0.821 174 A HN 0.434 nan 8.150 nan 0.000 0.443 175 Q N -0.944 118.803 119.800 -0.089 0.000 2.124 175 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 175 Q C 2.375 178.332 176.000 -0.071 0.000 0.977 175 Q CA 1.512 57.251 55.803 -0.107 0.000 0.850 175 Q CB -0.201 28.468 28.738 -0.116 0.000 0.901 175 Q HN 0.693 nan 8.270 nan 0.000 0.429 176 R N 0.976 121.452 120.500 -0.041 0.000 2.073 176 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 176 R C 2.178 178.454 176.300 -0.040 0.000 1.134 176 R CA 1.571 57.655 56.100 -0.027 0.000 0.952 176 R CB -0.123 30.173 30.300 -0.008 0.000 0.850 176 R HN 0.266 nan 8.270 nan 0.000 0.433 177 Q N 0.189 119.966 119.800 -0.038 0.000 2.133 177 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 177 Q C 1.894 177.863 176.000 -0.051 0.000 0.991 177 Q CA 2.333 58.115 55.803 -0.035 0.000 0.867 177 Q CB 0.009 28.730 28.738 -0.027 0.000 0.911 177 Q HN 0.451 nan 8.270 nan 0.000 0.417 178 V N -2.582 117.279 119.914 -0.088 0.000 3.649 178 V HA -0.011 4.109 4.120 -0.000 0.000 0.275 178 V C 1.697 177.643 176.094 -0.245 0.000 1.281 178 V CA 0.285 62.492 62.300 -0.153 0.000 1.143 178 V CB 0.059 31.761 31.823 -0.201 0.000 0.892 178 V HN 0.178 nan 8.190 nan 0.000 0.441 179 Q N 1.405 121.109 119.800 -0.160 0.000 2.096 179 Q HA -0.290 4.050 4.340 -0.000 0.000 0.208 179 Q C 2.136 178.063 176.000 -0.122 0.000 0.993 179 Q CA 2.750 58.471 55.803 -0.137 0.000 0.862 179 Q CB -0.192 28.507 28.738 -0.065 0.000 0.915 179 Q HN 0.881 nan 8.270 nan 0.000 0.416 180 E N 0.181 120.334 120.200 -0.077 0.000 2.046 180 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 180 E C 1.637 178.223 176.600 -0.023 0.000 0.982 180 E CA 0.982 57.360 56.400 -0.036 0.000 0.800 180 E CB -0.006 29.687 29.700 -0.013 0.000 0.756 180 E HN 0.260 nan 8.360 nan 0.000 0.449 181 D N -0.271 120.111 120.400 -0.030 0.000 2.149 181 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 181 D C 1.738 178.061 176.300 0.038 0.000 0.990 181 D CA 1.436 55.460 54.000 0.041 0.000 0.839 181 D CB -0.079 40.774 40.800 0.087 0.000 0.948 181 D HN 0.250 nan 8.370 nan 0.000 0.460 182 A N -0.109 122.548 122.820 -0.272 0.000 1.933 182 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 182 A C 2.144 179.745 177.584 0.028 0.000 1.175 182 A CA 1.215 53.020 52.037 -0.386 0.000 0.628 182 A CB -0.425 18.131 19.000 -0.739 0.000 0.814 182 A HN 0.226 nan 8.150 nan 0.000 0.444 183 Q N -0.769 119.033 119.800 0.003 0.000 2.083 183 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 183 Q C 2.293 178.347 176.000 0.090 0.000 0.969 183 Q CA 1.217 57.047 55.803 0.046 0.000 0.838 183 Q CB -0.361 28.386 28.738 0.015 0.000 0.900 183 Q HN 0.740 nan 8.270 nan 0.000 0.436 184 R N 0.126 120.693 120.500 0.112 0.000 2.073 184 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 184 R C 2.219 178.648 176.300 0.215 0.000 1.134 184 R CA 1.168 57.352 56.100 0.141 0.000 0.952 184 R CB -0.439 29.945 30.300 0.141 0.000 0.850 184 R HN 0.200 nan 8.270 nan 0.000 0.433 185 F N 1.306 121.325 119.950 0.115 0.000 2.043 185 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 185 F C 2.187 178.084 175.800 0.161 0.000 1.121 185 F CA 1.990 60.055 58.000 0.107 0.000 1.199 185 F CB -0.704 38.315 39.000 0.032 0.000 0.968 185 F HN 0.117 nan 8.300 nan 0.000 0.478 186 A N 0.686 123.504 122.820 -0.003 0.000 1.883 186 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 186 A C 2.457 180.009 177.584 -0.053 0.000 1.186 186 A CA 2.235 54.213 52.037 -0.098 0.000 0.624 186 A CB -1.723 17.311 19.000 0.055 0.000 0.822 186 A HN 0.639 nan 8.150 nan 0.000 0.444 187 A N -0.340 122.490 122.820 0.016 0.000 1.883 187 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 187 A C 1.923 179.517 177.584 0.016 0.000 1.186 187 A CA 1.913 53.962 52.037 0.020 0.000 0.624 187 A CB -0.581 18.441 19.000 0.037 0.000 0.822 187 A HN 0.632 nan 8.150 nan 0.000 0.444 188 E N -2.608 117.630 120.200 0.062 0.000 2.358 188 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 188 E C 0.943 177.523 176.600 -0.034 0.000 1.010 188 E CA 0.629 57.062 56.400 0.056 0.000 0.856 188 E CB -0.038 29.756 29.700 0.157 0.000 0.795 188 E HN 0.867 nan 8.360 nan 0.000 0.504 189 W N 0.672 121.774 121.300 -0.331 0.000 3.008 189 W HA 0.148 4.808 4.660 -0.000 0.000 0.355 189 W C 1.511 177.855 176.519 -0.291 0.000 1.095 189 W CA -0.382 56.730 57.345 -0.388 0.000 1.738 189 W CB 0.480 29.458 29.460 -0.804 0.000 1.091 189 W HN -0.052 nan 8.180 nan 0.000 0.574 190 K N -0.376 119.997 120.400 -0.045 0.000 2.280 190 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 190 K C 0.392 176.967 176.600 -0.040 0.000 1.047 190 K CA 1.619 57.880 56.287 -0.043 0.000 0.942 190 K CB -0.137 32.344 32.500 -0.032 0.000 0.739 190 K HN 0.016 nan 8.250 nan 0.000 0.457 191 D N 1.145 121.510 120.400 -0.059 0.000 2.369 191 D HA 0.042 4.682 4.640 -0.000 0.000 0.211 191 D C -0.319 175.936 176.300 -0.074 0.000 1.077 191 D CA 0.152 54.118 54.000 -0.058 0.000 0.842 191 D CB 0.328 41.093 40.800 -0.058 0.000 0.947 191 D HN 0.214 nan 8.370 nan 0.000 0.509 192 E N 1.198 121.343 120.200 -0.092 0.000 2.360 192 E HA 0.050 4.400 4.350 -0.000 0.000 0.269 192 E C 1.140 177.697 176.600 -0.072 0.000 1.022 192 E CA 0.121 56.455 56.400 -0.110 0.000 0.887 192 E CB 1.415 31.031 29.700 -0.141 0.000 0.990 192 E HN -0.037 nan 8.360 nan 0.000 0.426 193 K N 0.636 120.986 120.400 -0.083 0.000 2.354 193 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 193 K C 0.230 176.773 176.600 -0.094 0.000 1.045 193 K CA 0.183 56.430 56.287 -0.067 0.000 1.026 193 K CB 0.867 33.333 32.500 -0.057 0.000 0.866 193 K HN 0.162 nan 8.250 nan 0.000 0.530 194 V N 1.739 121.570 119.914 -0.139 0.000 2.623 194 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 194 V C -0.863 175.058 176.094 -0.288 0.000 1.054 194 V CA -0.925 61.234 62.300 -0.236 0.000 0.882 194 V CB 2.398 34.069 31.823 -0.252 0.000 1.002 194 V HN -0.258 nan 8.190 nan 0.000 0.424 195 V N 5.210 124.930 119.914 -0.324 0.000 2.577 195 V HA 0.544 4.664 4.120 -0.000 0.000 0.303 195 V C -0.941 174.935 176.094 -0.364 0.000 1.042 195 V CA -0.769 61.405 62.300 -0.211 0.000 0.872 195 V CB 1.750 33.609 31.823 0.059 0.000 0.998 195 V HN 0.736 nan 8.190 nan 0.000 0.423 200 S N -1.423 114.106 115.700 -0.285 0.000 2.685 200 S HA 0.880 5.350 4.470 -0.000 0.000 0.282 200 S C 1.190 175.711 174.600 -0.131 0.000 1.159 200 S CA 0.477 58.401 58.200 -0.460 0.000 0.833 200 S CB 1.254 64.225 63.200 -0.382 0.000 1.151 200 S HN 2.735 nan 8.310 nan 0.000 0.485 201 G N 1.931 110.746 108.800 0.024 0.000 2.702 201 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.342 201 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.342 201 G C -1.182 173.400 174.900 -0.531 0.000 1.258 201 G CA 0.875 45.903 45.100 -0.120 0.000 0.990 201 G HN 0.810 nan 8.290 nan 0.000 0.548 202 P HA 0.146 nan 4.420 nan 0.000 0.229 202 P C 1.327 178.628 177.300 0.001 0.000 1.160 202 P CA 1.787 64.582 63.100 -0.509 0.000 0.777 202 P CB 0.083 31.614 31.700 -0.282 0.000 0.814 203 S N -1.355 114.325 115.700 -0.033 0.000 2.556 203 S HA 0.100 4.570 4.470 -0.000 0.000 0.216 203 S C 1.149 175.633 174.600 -0.192 0.000 0.970 203 S CA -0.428 57.754 58.200 -0.030 0.000 0.912 203 S CB -0.856 62.340 63.200 -0.007 0.000 0.790 203 S HN 0.013 nan 8.310 nan 0.000 0.504 204 F N 3.231 122.930 119.950 -0.418 0.000 2.146 204 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 204 F C 2.205 177.527 175.800 -0.796 0.000 1.096 204 F CA 1.210 58.847 58.000 -0.606 0.000 1.275 204 F CB -0.914 37.735 39.000 -0.584 0.000 1.008 204 F HN 0.256 nan 8.300 nan 0.000 0.480 205 G N -0.267 107.699 108.800 -1.389 0.000 2.418 205 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 205 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 205 G C 1.852 176.489 174.900 -0.439 0.000 1.158 205 G CA 0.838 45.391 45.100 -0.911 0.000 0.771 205 G HN 0.590 nan 8.290 nan 0.000 0.545 206 A N 1.100 123.730 122.820 -0.316 0.000 1.933 206 A HA 0.262 4.582 4.320 -0.000 0.000 0.218 206 A C 2.800 180.215 177.584 -0.281 0.000 1.175 206 A CA 2.233 54.151 52.037 -0.199 0.000 0.628 206 A CB -0.708 18.239 19.000 -0.090 0.000 0.814 206 A HN 0.758 nan 8.150 nan 0.000 0.444 207 A N -1.057 121.528 122.820 -0.392 0.000 1.873 207 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 207 A C 2.057 179.432 177.584 -0.348 0.000 1.186 207 A CA 2.052 53.871 52.037 -0.364 0.000 0.616 207 A CB -0.875 17.915 19.000 -0.351 0.000 0.823 207 A HN 0.708 nan 8.150 nan 0.000 0.442 208 H N -0.453 118.244 119.070 -0.621 0.000 2.353 208 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 208 H C 2.173 177.342 175.328 -0.264 0.000 1.090 208 H CA 2.096 57.858 56.048 -0.476 0.000 1.327 208 H CB -0.181 29.206 29.762 -0.624 0.000 1.383 208 H HN 0.629 nan 8.280 nan 0.000 0.508 209 Q N -0.104 119.531 119.800 -0.274 0.000 2.084 209 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 209 Q C 2.202 178.082 176.000 -0.199 0.000 0.978 209 Q CA 1.933 57.611 55.803 -0.208 0.000 0.844 209 Q CB -0.029 28.640 28.738 -0.116 0.000 0.898 209 Q HN 0.481 nan 8.270 nan 0.000 0.426 210 E N 0.024 120.109 120.200 -0.192 0.000 2.077 210 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 210 E C 1.918 178.423 176.600 -0.158 0.000 0.989 210 E CA 1.591 57.898 56.400 -0.156 0.000 0.800 210 E CB -0.449 29.150 29.700 -0.168 0.000 0.746 210 E HN 0.303 nan 8.360 nan 0.000 0.452 211 S N -0.528 115.049 115.700 -0.204 0.000 2.348 211 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 211 S C 2.024 176.503 174.600 -0.201 0.000 1.033 211 S CA 1.645 59.732 58.200 -0.188 0.000 1.010 211 S CB -0.490 62.597 63.200 -0.189 0.000 0.891 211 S HN 0.488 nan 8.310 nan 0.000 0.442 212 I N -1.203 119.184 120.570 -0.304 0.000 2.703 212 I HA 0.150 4.320 4.170 -0.000 0.000 0.259 212 I C 1.982 178.016 176.117 -0.138 0.000 1.151 212 I CA 0.692 61.850 61.300 -0.237 0.000 1.470 212 I CB -0.588 37.217 38.000 -0.325 0.000 1.112 212 I HN 0.277 nan 8.210 nan 0.000 0.437 213 C N 0.800 120.021 119.300 -0.132 0.000 2.780 213 C HA 0.357 4.817 4.460 -0.000 0.000 0.267 213 C C 2.372 177.335 174.990 -0.044 0.000 1.266 213 C CA -0.150 58.825 59.018 -0.072 0.000 1.709 213 C CB -0.320 27.385 27.740 -0.058 0.000 1.975 213 C HN 0.520 nan 8.230 nan 0.000 0.582 214 I N -0.198 120.337 120.570 -0.059 0.000 3.518 214 I HA 0.117 4.287 4.170 -0.000 0.000 0.260 214 I C 2.105 178.194 176.117 -0.048 0.000 1.148 214 I CA 0.855 62.131 61.300 -0.040 0.000 1.440 214 I CB -1.151 36.825 38.000 -0.039 0.000 1.485 214 I HN 0.175 nan 8.210 nan 0.000 0.456 215 L N 0.753 121.941 121.223 -0.059 0.000 2.023 215 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 215 L C 2.619 179.470 176.870 -0.032 0.000 1.073 215 L CA 1.341 56.150 54.840 -0.053 0.000 0.745 215 L CB -0.505 41.522 42.059 -0.054 0.000 0.900 215 L HN 0.159 nan 8.230 nan 0.000 0.435 216 L N -0.644 120.565 121.223 -0.024 0.000 1.988 216 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 216 L C 1.680 178.616 176.870 0.110 0.000 1.071 216 L CA 0.731 55.589 54.840 0.030 0.000 0.744 216 L CB -0.372 41.682 42.059 -0.008 0.000 0.893 216 L HN 0.289 nan 8.230 nan 0.000 0.433 220 W N 1.069 122.236 121.300 -0.222 0.000 6.351 220 W HA -0.211 4.449 4.660 -0.000 0.000 0.403 220 W C -0.230 176.209 176.519 -0.133 0.000 1.540 220 W CA 0.473 57.743 57.345 -0.125 0.000 1.055 220 W CB -2.693 26.739 29.460 -0.047 0.000 2.721 220 W HN 0.109 nan 8.180 nan 0.000 1.542 221 I N 1.578 122.171 120.570 0.038 0.000 2.354 221 I HA 0.169 4.339 4.170 -0.000 0.000 0.292 221 I C 1.055 177.154 176.117 -0.030 0.000 0.989 221 I CA -0.715 60.578 61.300 -0.013 0.000 1.188 221 I CB 0.782 38.757 38.000 -0.042 0.000 1.342 221 I HN -0.151 nan 8.210 nan 0.000 0.457 222 N N 4.234 122.903 118.700 -0.053 0.000 2.412 222 N HA 0.092 4.832 4.740 -0.000 0.000 0.254 222 N C -0.430 174.988 175.510 -0.154 0.000 1.232 222 N CA 0.439 53.437 53.050 -0.087 0.000 0.880 222 N CB 1.247 39.677 38.487 -0.096 0.000 1.076 222 N HN 0.543 nan 8.380 nan 0.000 0.458 223 S N -0.248 115.363 115.700 -0.148 0.000 2.543 223 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 223 S C -1.747 172.798 174.600 -0.092 0.000 1.149 223 S CA -0.713 57.373 58.200 -0.190 0.000 0.866 223 S CB 1.308 64.431 63.200 -0.127 0.000 1.111 223 S HN 0.693 nan 8.310 nan 0.000 0.457 224 A N 1.983 124.782 122.820 -0.035 0.000 2.454 224 A HA 0.877 5.197 4.320 -0.000 0.000 0.302 224 A C -0.270 177.449 177.584 0.225 0.000 1.079 224 A CA -0.504 51.635 52.037 0.171 0.000 0.731 224 A CB 1.618 20.825 19.000 0.345 0.000 1.299 224 A HN 1.436 nan 8.150 nan 0.000 0.413 225 S N 0.471 116.310 115.700 0.232 0.000 2.578 225 S HA 0.807 5.277 4.470 -0.000 0.000 0.283 225 S C -0.483 174.313 174.600 0.327 0.000 1.195 225 S CA -0.425 57.913 58.200 0.230 0.000 1.050 225 S CB 0.603 63.895 63.200 0.153 0.000 1.012 225 S HN 0.559 nan 8.310 nan 0.000 0.511 226 I N 2.582 123.347 120.570 0.325 0.000 2.478 226 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 226 I C 0.026 176.329 176.117 0.310 0.000 1.042 226 I CA -0.681 60.797 61.300 0.297 0.000 1.067 226 I CB 1.649 39.776 38.000 0.213 0.000 1.233 226 I HN 0.757 nan 8.210 nan 0.000 0.431 227 H N 4.769 123.921 119.070 0.137 0.000 2.886 227 H HA 0.113 4.669 4.556 -0.000 0.000 0.329 227 H C 0.789 176.099 175.328 -0.031 0.000 1.044 227 H CA 0.617 56.610 56.048 -0.091 0.000 1.456 227 H CB 1.397 30.890 29.762 -0.448 0.000 1.464 227 H HN 0.707 nan 8.280 nan 0.000 0.573 228 S N 3.246 118.810 115.700 -0.225 0.000 2.387 228 S HA -0.187 4.283 4.470 -0.000 0.000 0.230 228 S C 2.202 176.892 174.600 0.151 0.000 1.035 228 S CA 1.276 59.425 58.200 -0.085 0.000 1.014 228 S CB -0.258 62.863 63.200 -0.132 0.000 0.836 228 S HN 0.859 nan 8.310 nan 0.000 0.466 229 G N 1.320 110.352 108.800 0.387 0.000 2.408 229 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 229 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 229 G C 1.311 176.374 174.900 0.271 0.000 1.150 229 G CA 0.388 45.696 45.100 0.347 0.000 0.776 229 G HN 0.381 nan 8.290 nan 0.000 0.542 230 E N -0.152 120.172 120.200 0.207 0.000 2.208 230 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 230 E C 1.898 178.552 176.600 0.091 0.000 0.988 230 E CA 0.173 56.649 56.400 0.127 0.000 0.828 230 E CB -0.287 29.447 29.700 0.057 0.000 0.763 230 E HN 0.511 nan 8.360 nan 0.000 0.478 231 Y N 0.955 121.161 120.300 -0.157 0.000 2.096 231 Y HA -0.277 4.273 4.550 -0.000 0.000 0.278 231 Y C 1.555 177.020 175.900 -0.724 0.000 1.192 231 Y CA 1.550 59.390 58.100 -0.433 0.000 1.143 231 Y CB -0.549 37.491 38.460 -0.701 0.000 0.963 231 Y HN -0.061 nan 8.280 nan 0.000 0.505 232 F N -0.986 118.522 119.950 -0.736 0.000 2.804 232 F HA 0.046 4.573 4.527 -0.000 0.000 0.303 232 F C 1.035 175.843 175.800 -1.653 0.000 1.154 232 F CA 0.532 57.527 58.000 -1.674 0.000 1.401 232 F CB -0.219 38.073 39.000 -1.181 0.000 1.106 232 F HN 0.195 nan 8.300 nan 0.000 0.568 233 H N -1.277 117.562 119.070 -0.384 0.000 2.562 233 H HA 0.494 5.050 4.556 -0.000 0.000 0.249 233 H C 1.346 176.660 175.328 -0.023 0.000 1.195 233 H CA 0.573 56.536 56.048 -0.141 0.000 0.938 233 H CB 0.477 30.184 29.762 -0.091 0.000 1.891 233 H HN 0.322 nan 8.280 nan 0.000 0.595 234 G N 1.129 109.981 108.800 0.086 0.000 4.020 234 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.195 234 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.195 234 G C -1.482 173.493 174.900 0.126 0.000 1.819 234 G CA -0.282 44.901 45.100 0.137 0.000 1.109 234 G HN 0.148 nan 8.290 nan 0.000 0.385 235 P HA -0.057 nan 4.420 nan 0.000 0.216 235 P C 1.920 179.228 177.300 0.014 0.000 1.154 235 P CA 1.919 65.044 63.100 0.041 0.000 0.865 235 P CB -0.377 31.377 31.700 0.088 0.000 0.789 236 F N 0.598 120.199 119.950 -0.582 0.000 2.236 236 F HA -0.133 4.394 4.527 -0.000 0.000 0.302 236 F C 1.537 177.145 175.800 -0.320 0.000 1.073 236 F CA 0.922 58.400 58.000 -0.870 0.000 1.336 236 F CB -1.804 36.071 39.000 -1.875 0.000 1.040 236 F HN -0.089 nan 8.300 nan 0.000 0.507 237 E N 0.788 120.710 120.200 -0.464 0.000 2.267 237 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 237 E C 2.161 178.664 176.600 -0.162 0.000 0.998 237 E CA 0.958 57.108 56.400 -0.418 0.000 0.830 237 E CB -0.562 28.957 29.700 -0.302 0.000 0.751 237 E HN 0.547 nan 8.360 nan 0.000 0.491 238 I N 1.125 121.659 120.570 -0.059 0.000 2.830 238 I HA -0.118 4.052 4.170 -0.000 0.000 0.263 238 I C 0.332 176.506 176.117 0.096 0.000 1.230 238 I CA 0.680 61.988 61.300 0.013 0.000 1.480 238 I CB -0.124 37.866 38.000 -0.016 0.000 1.095 238 I HN -0.177 nan 8.210 nan 0.000 0.455 239 T N 3.531 118.194 114.554 0.181 0.000 2.916 239 T HA 0.344 4.694 4.350 -0.000 0.000 0.303 239 T C -0.076 174.712 174.700 0.147 0.000 1.025 239 T CA -0.293 61.995 62.100 0.313 0.000 1.142 239 T CB 0.258 69.420 68.868 0.489 0.000 0.947 239 T HN 0.522 nan 8.240 nan 0.000 0.544 240 E N 1.428 121.726 120.200 0.164 0.000 2.432 240 E HA 0.397 4.747 4.350 -0.000 0.000 0.279 240 E C -3.420 173.251 176.600 0.118 0.000 1.099 240 E CA -2.580 53.880 56.400 0.101 0.000 0.859 240 E CB 0.443 30.171 29.700 0.048 0.000 1.402 240 E HN 0.161 nan 8.360 nan 0.000 0.451 241 P HA 0.092 nan 4.420 nan 0.000 0.261 241 P C 0.584 177.904 177.300 0.034 0.000 1.183 241 P CA 2.026 65.165 63.100 0.064 0.000 0.761 241 P CB 0.443 32.166 31.700 0.039 0.000 0.785 242 G N 1.815 110.629 108.800 0.023 0.000 2.194 242 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 242 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 242 G C 0.287 175.144 174.900 -0.072 0.000 0.987 242 G CA -0.053 45.020 45.100 -0.046 0.000 0.635 242 G HN 0.568 nan 8.290 nan 0.000 0.520 243 T N 3.824 118.383 114.554 0.007 0.000 2.831 243 T HA 0.429 4.779 4.350 -0.000 0.000 0.291 243 T C -2.292 172.287 174.700 -0.203 0.000 0.981 243 T CA 0.175 62.237 62.100 -0.063 0.000 1.174 243 T CB 1.339 70.237 68.868 0.049 0.000 0.929 243 T HN 0.216 nan 8.240 nan 0.000 0.532 244 P HA 0.426 nan 4.420 nan 0.000 0.287 244 P C -0.918 176.258 177.300 -0.207 0.000 1.294 244 P CA -0.423 62.512 63.100 -0.275 0.000 0.776 244 P CB 0.230 31.703 31.700 -0.378 0.000 0.889 245 F N 2.986 123.164 119.950 0.379 0.000 2.507 245 F HA 0.498 5.025 4.527 -0.000 0.000 0.325 245 F C 0.393 176.377 175.800 0.307 0.000 1.116 245 F CA -0.725 57.456 58.000 0.302 0.000 0.930 245 F CB 1.519 40.601 39.000 0.136 0.000 1.146 245 F HN 0.087 nan 8.300 nan 0.000 0.447 246 I N 4.999 125.737 120.570 0.280 0.000 2.359 246 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 246 I C -1.139 174.945 176.117 -0.054 0.000 1.018 246 I CA -0.818 60.478 61.300 -0.007 0.000 1.173 246 I CB 1.466 39.326 38.000 -0.233 0.000 1.326 246 I HN 0.309 nan 8.210 nan 0.000 0.462 247 L N 8.328 129.504 121.223 -0.078 0.000 2.264 247 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 247 L C -0.536 176.200 176.870 -0.224 0.000 1.044 247 L CA -0.094 54.667 54.840 -0.132 0.000 0.807 247 L CB 0.827 42.826 42.059 -0.100 0.000 1.192 247 L HN 0.444 nan 8.230 nan 0.000 0.425 248 L N 5.768 126.790 121.223 -0.335 0.000 2.328 248 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 248 L C 0.309 176.976 176.870 -0.338 0.000 1.111 248 L CA -0.162 54.307 54.840 -0.618 0.000 0.909 248 L CB 0.378 41.810 42.059 -1.046 0.000 1.277 248 L HN 0.693 nan 8.230 nan 0.000 0.433 249 Q N 1.658 121.413 119.800 -0.076 0.000 2.327 249 Q HA 0.267 4.607 4.340 -0.000 0.000 0.254 249 Q C -0.485 175.604 176.000 0.148 0.000 0.952 249 Q CA -0.193 55.620 55.803 0.015 0.000 0.884 249 Q CB 1.254 30.000 28.738 0.012 0.000 1.224 249 Q HN 0.568 nan 8.270 nan 0.000 0.422 250 S N 1.451 117.194 115.700 0.071 0.000 2.651 250 S HA 0.377 4.847 4.470 -0.000 0.000 0.291 250 S C -0.486 174.131 174.600 0.028 0.000 1.141 250 S CA -0.692 57.548 58.200 0.067 0.000 1.027 250 S CB 1.545 64.755 63.200 0.017 0.000 1.043 250 S HN 0.804 nan 8.310 nan 0.000 0.530 251 S N 1.307 117.014 115.700 0.011 0.000 2.661 251 S HA 0.792 5.262 4.470 -0.000 0.000 0.265 251 S C 0.922 175.517 174.600 -0.008 0.000 1.225 251 S CA 0.057 58.255 58.200 -0.003 0.000 0.986 251 S CB -0.000 63.192 63.200 -0.012 0.000 1.008 251 S HN 1.621 nan 8.310 nan 0.000 0.565 252 G N 1.283 110.076 108.800 -0.011 0.000 2.539 252 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 252 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 252 G C 0.517 175.419 174.900 0.004 0.000 1.233 252 G CA 0.308 45.398 45.100 -0.016 0.000 0.936 252 G HN 0.816 nan 8.290 nan 0.000 0.571 253 R N 0.121 120.629 120.500 0.013 0.000 2.120 253 R HA 0.025 4.365 4.340 -0.000 0.000 0.234 253 R C 2.826 179.157 176.300 0.051 0.000 1.123 253 R CA 2.150 58.271 56.100 0.034 0.000 0.975 253 R CB -0.416 29.911 30.300 0.045 0.000 0.866 253 R HN 0.768 nan 8.270 nan 0.000 0.446 254 T N -2.299 112.292 114.554 0.062 0.000 3.107 254 T HA 0.098 4.448 4.350 -0.000 0.000 0.249 254 T C 1.615 176.338 174.700 0.037 0.000 1.096 254 T CA -0.221 61.918 62.100 0.066 0.000 1.012 254 T CB 0.178 69.097 68.868 0.085 0.000 0.977 254 T HN 0.118 nan 8.240 nan 0.000 0.527 255 R N 1.913 122.428 120.500 0.026 0.000 2.103 255 R HA -0.058 4.282 4.340 -0.000 0.000 0.242 255 R C -0.911 175.404 176.300 0.025 0.000 1.142 255 R CA 1.700 57.811 56.100 0.019 0.000 0.960 255 R CB -1.163 29.146 30.300 0.015 0.000 0.858 255 R HN 0.357 nan 8.270 nan 0.000 0.439 256 P HA -0.126 nan 4.420 nan 0.000 0.219 256 P C 0.873 178.202 177.300 0.049 0.000 1.146 256 P CA 0.981 64.101 63.100 0.033 0.000 0.808 256 P CB 0.018 31.734 31.700 0.027 0.000 0.779 257 L N -0.360 120.899 121.223 0.060 0.000 2.093 257 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 257 L C 1.870 178.796 176.870 0.094 0.000 1.085 257 L CA 1.868 56.765 54.840 0.093 0.000 0.755 257 L CB -1.432 40.688 42.059 0.102 0.000 0.904 257 L HN -0.041 nan 8.230 nan 0.000 0.435 258 D N -0.524 119.899 120.400 0.039 0.000 2.123 258 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 258 D C 1.758 178.084 176.300 0.043 0.000 0.976 258 D CA 1.047 55.055 54.000 0.012 0.000 0.831 258 D CB -0.245 40.543 40.800 -0.019 0.000 0.974 258 D HN 0.270 nan 8.370 nan 0.000 0.469 259 D N 0.649 121.079 120.400 0.050 0.000 2.104 259 D HA -0.151 4.488 4.640 -0.000 0.000 0.194 259 D C 2.014 178.375 176.300 0.101 0.000 0.994 259 D CA 0.627 54.662 54.000 0.059 0.000 0.830 259 D CB -0.215 40.610 40.800 0.042 0.000 0.959 259 D HN 0.167 nan 8.370 nan 0.000 0.452 260 R N 0.614 121.186 120.500 0.120 0.000 2.091 260 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 260 R C 2.083 178.631 176.300 0.413 0.000 1.136 260 R CA 1.553 57.752 56.100 0.165 0.000 0.959 260 R CB -0.150 30.192 30.300 0.070 0.000 0.856 260 R HN 0.132 nan 8.270 nan 0.000 0.437 261 A N 0.903 123.965 122.820 0.402 0.000 1.898 261 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 261 A C 2.145 179.846 177.584 0.195 0.000 1.181 261 A CA 1.283 53.500 52.037 0.300 0.000 0.620 261 A CB -0.417 18.530 19.000 -0.088 0.000 0.819 261 A HN 0.346 nan 8.150 nan 0.000 0.442 262 I N -0.859 119.781 120.570 0.117 0.000 2.226 262 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 262 I C 2.737 178.931 176.117 0.128 0.000 1.100 262 I CA 1.273 62.621 61.300 0.080 0.000 1.374 262 I CB -0.351 37.680 38.000 0.051 0.000 1.057 262 I HN 0.287 nan 8.210 nan 0.000 0.413 263 R N -0.102 120.498 120.500 0.167 0.000 2.096 263 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 263 R C 2.297 178.721 176.300 0.207 0.000 1.127 263 R CA 1.633 57.823 56.100 0.150 0.000 0.968 263 R CB -0.408 29.974 30.300 0.136 0.000 0.861 263 R HN 0.283 nan 8.270 nan 0.000 0.440 264 F N 1.242 121.347 119.950 0.257 0.000 2.118 264 F HA -0.043 4.484 4.527 -0.000 0.000 0.293 264 F C 2.067 178.061 175.800 0.323 0.000 1.102 264 F CA 1.109 59.339 58.000 0.383 0.000 1.247 264 F CB -0.194 39.213 39.000 0.678 0.000 1.017 264 F HN -0.176 nan 8.300 nan 0.000 0.475 265 I N 0.508 121.284 120.570 0.343 0.000 2.145 265 I HA -0.352 3.818 4.170 -0.000 0.000 0.244 265 I C 2.241 178.403 176.117 0.075 0.000 1.075 265 I CA 1.975 63.368 61.300 0.155 0.000 1.332 265 I CB -0.606 37.380 38.000 -0.024 0.000 1.033 265 I HN 0.275 nan 8.210 nan 0.000 0.410 266 E N 0.142 120.368 120.200 0.044 0.000 2.106 266 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 266 E C 2.290 178.832 176.600 -0.096 0.000 0.984 266 E CA 0.562 56.963 56.400 0.003 0.000 0.806 266 E CB -0.123 29.586 29.700 0.014 0.000 0.750 266 E HN 0.346 nan 8.360 nan 0.000 0.458 267 R N 0.073 120.450 120.500 -0.204 0.000 2.152 267 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 267 R C 0.633 176.487 176.300 -0.744 0.000 1.117 267 R CA 1.138 56.957 56.100 -0.468 0.000 0.981 267 R CB 0.119 30.068 30.300 -0.584 0.000 0.870 267 R HN 0.220 nan 8.270 nan 0.000 0.451 268 Y N 0.163 120.326 120.300 -0.228 0.000 2.681 268 Y HA 0.207 4.757 4.550 -0.000 0.000 0.267 268 Y C -0.240 175.629 175.900 -0.051 0.000 1.166 268 Y CA -0.537 57.462 58.100 -0.169 0.000 1.209 268 Y CB 0.557 38.850 38.460 -0.278 0.000 1.161 268 Y HN 0.023 nan 8.280 nan 0.000 0.534 269 Q N -0.280 119.537 119.800 0.028 0.000 2.463 269 Q HA -0.167 4.173 4.340 -0.000 0.000 0.299 269 Q C 0.718 176.784 176.000 0.110 0.000 1.353 269 Q CA 0.910 56.744 55.803 0.051 0.000 0.828 269 Q CB -1.588 27.166 28.738 0.026 0.000 1.157 269 Q HN 0.628 nan 8.270 nan 0.000 0.436 270 G N 0.666 109.574 108.800 0.180 0.000 2.544 270 G HA2 0.181 4.141 3.960 -0.000 0.000 0.242 270 G HA3 0.181 4.141 3.960 -0.000 0.000 0.242 270 G C -0.383 174.638 174.900 0.203 0.000 1.247 270 G CA -0.583 44.688 45.100 0.286 0.000 0.840 270 G HN 0.201 nan 8.290 nan 0.000 0.578 271 K N 1.246 121.730 120.400 0.140 0.000 2.228 271 K HA 0.217 4.537 4.320 -0.000 0.000 0.284 271 K C -0.714 176.054 176.600 0.279 0.000 1.088 271 K CA -0.584 55.734 56.287 0.052 0.000 0.941 271 K CB 0.111 32.452 32.500 -0.265 0.000 1.158 271 K HN 0.240 nan 8.250 nan 0.000 0.438 272 L N 4.280 125.711 121.223 0.347 0.000 2.287 272 L HA 0.278 4.618 4.340 -0.000 0.000 0.287 272 L C -0.876 176.261 176.870 0.445 0.000 1.022 272 L CA -0.201 54.884 54.840 0.408 0.000 0.814 272 L CB 1.495 43.699 42.059 0.243 0.000 1.217 272 L HN 0.549 nan 8.230 nan 0.000 0.420 273 Q N 4.247 124.313 119.800 0.444 0.000 2.368 273 Q HA 0.507 4.847 4.340 -0.000 0.000 0.256 273 Q C -1.600 174.360 176.000 -0.067 0.000 0.980 273 Q CA -0.266 55.599 55.803 0.104 0.000 0.887 273 Q CB 1.288 29.852 28.738 -0.290 0.000 1.221 273 Q HN 0.702 nan 8.270 nan 0.000 0.458 274 L N 5.793 126.987 121.223 -0.049 0.000 2.282 274 L HA 0.612 4.952 4.340 -0.000 0.000 0.288 274 L C -1.391 175.403 176.870 -0.126 0.000 1.033 274 L CA -0.225 54.574 54.840 -0.068 0.000 0.807 274 L CB 1.050 43.106 42.059 -0.004 0.000 1.209 274 L HN 0.801 nan 8.230 nan 0.000 0.423 275 I N 4.681 125.164 120.570 -0.145 0.000 2.448 275 I HA 0.292 4.462 4.170 -0.000 0.000 0.281 275 I C -1.148 175.008 176.117 0.066 0.000 1.027 275 I CA -0.553 60.688 61.300 -0.098 0.000 1.111 275 I CB 1.583 39.451 38.000 -0.221 0.000 1.236 275 I HN 0.526 nan 8.210 nan 0.000 0.452 276 D N 4.900 125.332 120.400 0.053 0.000 2.349 276 D HA 0.451 5.091 4.640 -0.000 0.000 0.232 276 D C 0.840 177.150 176.300 0.016 0.000 1.071 276 D CA -0.338 53.699 54.000 0.061 0.000 0.832 276 D CB 2.178 42.992 40.800 0.024 0.000 1.086 276 D HN 0.582 nan 8.370 nan 0.000 0.504 277 A N 3.720 126.526 122.820 -0.023 0.000 1.972 277 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 277 A C 1.711 179.254 177.584 -0.068 0.000 1.169 277 A CA 1.242 53.187 52.037 -0.153 0.000 0.635 277 A CB -0.207 18.647 19.000 -0.244 0.000 0.810 277 A HN 0.590 nan 8.150 nan 0.000 0.446 278 D N -1.194 119.189 120.400 -0.029 0.000 2.312 278 D HA -0.011 4.629 4.640 -0.000 0.000 0.211 278 D C 1.714 178.005 176.300 -0.016 0.000 0.964 278 D CA 0.871 54.860 54.000 -0.019 0.000 0.877 278 D CB 0.089 40.885 40.800 -0.007 0.000 0.924 278 D HN 0.236 nan 8.370 nan 0.000 0.515 279 K N -0.720 119.672 120.400 -0.014 0.000 2.356 279 K HA 0.266 4.586 4.320 -0.000 0.000 0.195 279 K C 1.248 177.838 176.600 -0.017 0.000 1.037 279 K CA 0.232 56.513 56.287 -0.010 0.000 1.014 279 K CB 0.380 32.880 32.500 0.001 0.000 0.815 279 K HN 0.122 nan 8.250 nan 0.000 0.507 280 L N -1.216 119.988 121.223 -0.031 0.000 2.700 280 L HA 0.309 4.649 4.340 -0.000 0.000 0.234 280 L C 0.529 177.370 176.870 -0.047 0.000 1.156 280 L CA 0.197 55.013 54.840 -0.040 0.000 0.946 280 L CB 0.637 42.665 42.059 -0.052 0.000 1.216 280 L HN 0.326 nan 8.230 nan 0.000 0.493 281 G N -0.389 108.387 108.800 -0.041 0.000 2.148 281 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.157 281 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.157 281 G C 0.680 175.556 174.900 -0.040 0.000 1.012 281 G CA -0.365 44.711 45.100 -0.040 0.000 0.677 281 G HN 0.077 nan 8.290 nan 0.000 0.506 282 I N 0.868 121.416 120.570 -0.037 0.000 2.493 282 I HA -0.091 4.079 4.170 -0.000 0.000 0.254 282 I C 2.585 178.674 176.117 -0.046 0.000 1.160 282 I CA 1.427 62.706 61.300 -0.035 0.000 1.445 282 I CB -0.590 37.394 38.000 -0.026 0.000 1.086 282 I HN 0.241 nan 8.210 nan 0.000 0.433 283 Q N 0.501 120.279 119.800 -0.037 0.000 2.226 283 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 283 Q C 1.521 177.496 176.000 -0.042 0.000 0.975 283 Q CA 1.137 56.920 55.803 -0.034 0.000 0.866 283 Q CB -0.285 28.439 28.738 -0.024 0.000 0.915 283 Q HN 0.559 nan 8.270 nan 0.000 0.440 284 D N -0.070 120.302 120.400 -0.047 0.000 2.277 284 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 284 D C 1.975 178.231 176.300 -0.074 0.000 0.962 284 D CA 0.217 54.187 54.000 -0.050 0.000 0.865 284 D CB 0.187 40.961 40.800 -0.044 0.000 0.939 284 D HN 0.225 nan 8.370 nan 0.000 0.510 285 L N -0.458 120.700 121.223 -0.109 0.000 2.027 285 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 285 L C 1.291 178.054 176.870 -0.179 0.000 1.074 285 L CA 0.741 55.461 54.840 -0.201 0.000 0.745 285 L CB 0.070 41.919 42.059 -0.349 0.000 0.898 285 L HN -0.047 nan 8.230 nan 0.000 0.433 286 S N -2.883 112.744 115.700 -0.121 0.000 2.683 286 S HA 0.254 4.724 4.470 -0.000 0.000 0.269 286 S C 0.242 174.819 174.600 -0.038 0.000 1.165 286 S CA 0.042 58.201 58.200 -0.068 0.000 0.840 286 S CB 1.255 64.424 63.200 -0.051 0.000 1.169 286 S HN 0.199 nan 8.310 nan 0.000 0.490 287 T N -1.078 113.467 114.554 -0.016 0.000 2.975 287 T HA 0.307 4.657 4.350 -0.000 0.000 0.257 287 T C 0.372 175.076 174.700 0.005 0.000 1.003 287 T CA 0.119 62.214 62.100 -0.008 0.000 0.932 287 T CB -0.129 68.735 68.868 -0.006 0.000 1.087 287 T HN 0.467 nan 8.240 nan 0.000 0.512 288 D N 2.209 122.622 120.400 0.022 0.000 2.320 288 D HA 0.055 4.695 4.640 -0.000 0.000 0.228 288 D C 2.066 178.414 176.300 0.080 0.000 0.978 288 D CA 1.243 55.272 54.000 0.047 0.000 0.905 288 D CB 0.085 40.920 40.800 0.058 0.000 1.051 288 D HN 0.442 nan 8.370 nan 0.000 0.471 289 V N -1.506 118.487 119.914 0.132 0.000 3.528 289 V HA 0.455 4.575 4.120 -0.000 0.000 0.294 289 V C 1.874 178.121 176.094 0.255 0.000 1.404 289 V CA 0.597 63.058 62.300 0.268 0.000 1.065 289 V CB 0.148 32.232 31.823 0.435 0.000 0.904 289 V HN 0.098 nan 8.190 nan 0.000 0.435 290 G N 0.890 109.755 108.800 0.108 0.000 2.450 290 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 290 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 290 G C 1.293 176.273 174.900 0.135 0.000 1.130 290 G CA 1.113 46.262 45.100 0.081 0.000 0.760 290 G HN 0.666 nan 8.290 nan 0.000 0.557 291 E N -0.481 119.714 120.200 -0.007 0.000 2.171 291 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 291 E C 1.755 178.325 176.600 -0.049 0.000 0.997 291 E CA 0.941 57.286 56.400 -0.092 0.000 0.810 291 E CB -0.225 29.333 29.700 -0.236 0.000 0.738 291 E HN 0.597 nan 8.360 nan 0.000 0.467 292 Y N -1.273 119.113 120.300 0.143 0.000 2.616 292 Y HA -0.031 4.519 4.550 -0.000 0.000 0.296 292 Y C 1.130 176.802 175.900 -0.379 0.000 1.154 292 Y CA 0.517 58.592 58.100 -0.043 0.000 1.325 292 Y CB 0.007 38.410 38.460 -0.096 0.000 1.007 292 Y HN 0.098 nan 8.280 nan 0.000 0.542 293 F N -3.333 116.526 119.950 -0.153 0.000 2.727 293 F HA 0.085 4.612 4.527 -0.000 0.000 0.302 293 F C 1.900 177.589 175.800 -0.186 0.000 1.097 293 F CA -0.240 57.542 58.000 -0.363 0.000 1.330 293 F CB -0.598 38.084 39.000 -0.530 0.000 1.084 293 F HN -0.004 nan 8.300 nan 0.000 0.578 294 C N 0.223 119.548 119.300 0.041 0.000 2.425 294 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 294 C C 3.105 178.120 174.990 0.042 0.000 1.280 294 C CA 1.556 60.573 59.018 -0.001 0.000 1.744 294 C CB -1.476 26.275 27.740 0.018 0.000 1.989 294 C HN 0.656 nan 8.230 nan 0.000 0.491 295 G N 0.316 109.169 108.800 0.088 0.000 2.402 295 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 295 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 295 G C 1.565 176.536 174.900 0.118 0.000 1.162 295 G CA 0.494 45.675 45.100 0.135 0.000 0.777 295 G HN 0.516 nan 8.290 nan 0.000 0.539 296 L N -0.406 120.860 121.223 0.070 0.000 2.017 296 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 296 L C 2.722 179.783 176.870 0.318 0.000 1.073 296 L CA 0.618 55.550 54.840 0.152 0.000 0.745 296 L CB -0.505 41.531 42.059 -0.039 0.000 0.894 296 L HN 0.217 nan 8.230 nan 0.000 0.432 297 L N -0.711 120.696 121.223 0.307 0.000 2.017 297 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 297 L C 2.719 179.594 176.870 0.007 0.000 1.073 297 L CA 1.869 56.810 54.840 0.167 0.000 0.745 297 L CB -0.940 41.150 42.059 0.051 0.000 0.894 297 L HN 0.232 nan 8.230 nan 0.000 0.432 298 H N -0.075 119.022 119.070 0.046 0.000 2.319 298 H HA -0.146 4.410 4.556 -0.000 0.000 0.297 298 H C 2.133 177.439 175.328 -0.037 0.000 1.097 298 H CA 1.689 57.720 56.048 -0.029 0.000 1.285 298 H CB -0.425 29.299 29.762 -0.064 0.000 1.368 298 H HN 0.403 nan 8.280 nan 0.000 0.495 299 N N 0.269 119.041 118.700 0.121 0.000 2.061 299 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 299 N C 2.234 177.763 175.510 0.031 0.000 1.030 299 N CA 1.356 54.444 53.050 0.064 0.000 0.856 299 N CB -0.748 37.791 38.487 0.086 0.000 1.023 299 N HN 0.295 nan 8.380 nan 0.000 0.424 300 C N -0.384 118.936 119.300 0.034 0.000 2.466 300 C HA 0.074 4.534 4.460 -0.000 0.000 0.278 300 C C 2.838 177.761 174.990 -0.111 0.000 1.288 300 C CA -0.008 58.989 59.018 -0.036 0.000 1.722 300 C CB -0.848 26.867 27.740 -0.042 0.000 2.017 300 C HN 0.211 nan 8.230 nan 0.000 0.488 301 V N 1.131 121.007 119.914 -0.062 0.000 2.343 301 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 301 V C 2.349 178.436 176.094 -0.011 0.000 1.051 301 V CA 1.718 63.989 62.300 -0.049 0.000 1.036 301 V CB -0.617 31.214 31.823 0.013 0.000 0.654 301 V HN 0.556 nan 8.190 nan 0.000 0.451 302 L N -0.230 120.983 121.223 -0.016 0.000 2.191 302 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 302 L C 2.322 179.139 176.870 -0.089 0.000 1.103 302 L CA 1.253 56.074 54.840 -0.033 0.000 0.769 302 L CB -0.703 41.302 42.059 -0.090 0.000 0.908 302 L HN 0.358 nan 8.230 nan 0.000 0.438 303 D N -0.303 119.982 120.400 -0.193 0.000 2.158 303 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 303 D C 2.252 178.239 176.300 -0.522 0.000 0.995 303 D CA 1.288 55.095 54.000 -0.322 0.000 0.846 303 D CB -0.108 40.421 40.800 -0.451 0.000 0.941 303 D HN 0.165 nan 8.370 nan 0.000 0.456 304 V N 0.256 119.788 119.914 -0.636 0.000 2.270 304 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 304 V C 2.107 178.022 176.094 -0.299 0.000 1.043 304 V CA 1.420 63.390 62.300 -0.550 0.000 1.014 304 V CB -0.884 30.633 31.823 -0.509 0.000 0.645 304 V HN 0.165 nan 8.190 nan 0.000 0.447 305 Y N 1.152 121.313 120.300 -0.231 0.000 2.181 305 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 305 Y C 2.634 178.521 175.900 -0.022 0.000 1.146 305 Y CA 1.693 59.683 58.100 -0.184 0.000 1.164 305 Y CB -0.583 37.572 38.460 -0.507 0.000 0.982 305 Y HN 0.299 nan 8.280 nan 0.000 0.515 306 N N 0.038 118.785 118.700 0.078 0.000 2.084 306 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 306 N C 1.832 177.390 175.510 0.080 0.000 1.030 306 N CA 1.108 54.203 53.050 0.074 0.000 0.849 306 N CB -0.797 37.706 38.487 0.025 0.000 1.012 306 N HN 0.256 nan 8.380 nan 0.000 0.423 307 L N 1.104 122.367 121.223 0.066 0.000 1.994 307 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 307 L C 2.111 179.031 176.870 0.083 0.000 1.071 307 L CA 1.706 56.606 54.840 0.099 0.000 0.745 307 L CB -1.169 41.001 42.059 0.184 0.000 0.892 307 L HN 0.157 nan 8.230 nan 0.000 0.431 308 A N -0.602 122.263 122.820 0.075 0.000 1.892 308 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 308 A C 2.292 179.931 177.584 0.091 0.000 1.188 308 A CA 2.296 54.377 52.037 0.074 0.000 0.631 308 A CB -1.198 17.841 19.000 0.065 0.000 0.822 308 A HN 0.505 nan 8.150 nan 0.000 0.447 309 L N -0.366 120.940 121.223 0.139 0.000 2.017 309 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 309 L C 2.750 179.649 176.870 0.049 0.000 1.073 309 L CA 2.296 57.191 54.840 0.093 0.000 0.745 309 L CB -0.844 41.312 42.059 0.162 0.000 0.894 309 L HN 0.368 nan 8.230 nan 0.000 0.432 310 A N -1.603 121.253 122.820 0.059 0.000 1.948 310 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 310 A C 2.250 179.863 177.584 0.048 0.000 1.177 310 A CA 2.475 54.544 52.037 0.052 0.000 0.636 310 A CB -1.241 17.796 19.000 0.062 0.000 0.815 310 A HN 0.551 nan 8.150 nan 0.000 0.449 311 T N 0.185 114.765 114.554 0.043 0.000 2.737 311 T HA 0.045 4.395 4.350 -0.000 0.000 0.265 311 T C 2.249 176.963 174.700 0.023 0.000 1.038 311 T CA 1.494 63.612 62.100 0.030 0.000 1.144 311 T CB -0.496 68.389 68.868 0.029 0.000 0.866 311 T HN 0.603 nan 8.240 nan 0.000 0.434 312 A N 1.745 124.579 122.820 0.023 0.000 1.972 312 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 312 A C 2.242 179.832 177.584 0.010 0.000 1.169 312 A CA 1.155 53.200 52.037 0.012 0.000 0.635 312 A CB -0.403 18.600 19.000 0.005 0.000 0.810 312 A HN 0.412 nan 8.150 nan 0.000 0.446 313 R N -0.798 119.712 120.500 0.016 0.000 2.317 313 R HA 0.085 4.425 4.340 -0.000 0.000 0.208 313 R C -0.182 176.145 176.300 0.047 0.000 0.914 313 R CA 0.153 56.267 56.100 0.024 0.000 1.060 313 R CB -0.037 30.270 30.300 0.010 0.000 1.015 313 R HN 0.442 nan 8.270 nan 0.000 0.498 314 N N 1.395 120.115 118.700 0.033 0.000 2.710 314 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 314 N C -0.994 174.519 175.510 0.006 0.000 1.059 314 N CA 1.148 54.207 53.050 0.015 0.000 0.720 314 N CB -1.291 37.199 38.487 0.005 0.000 0.983 314 N HN 0.510 nan 8.380 nan 0.000 0.544 315 H N -0.634 118.384 119.070 -0.086 0.000 2.675 315 H HA 0.350 4.906 4.556 -0.000 0.000 0.258 315 H C -2.498 172.747 175.328 -0.138 0.000 1.271 315 H CA -1.607 54.348 56.048 -0.155 0.000 1.462 315 H CB 0.953 30.598 29.762 -0.194 0.000 1.467 315 H HN -0.046 nan 8.280 nan 0.000 0.501 316 P HA -0.079 nan 4.420 nan 0.000 0.266 316 P C 0.847 178.149 177.300 0.005 0.000 1.195 316 P CA 0.182 63.257 63.100 -0.042 0.000 0.768 316 P CB 1.012 32.672 31.700 -0.067 0.000 0.838 317 L N 1.691 122.947 121.223 0.056 0.000 2.353 317 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 317 L C 1.893 178.815 176.870 0.086 0.000 1.133 317 L CA 1.738 56.625 54.840 0.078 0.000 0.798 317 L CB -0.922 41.194 42.059 0.095 0.000 0.922 317 L HN 0.501 nan 8.230 nan 0.000 0.445 318 T N -5.513 109.090 114.554 0.081 0.000 3.100 318 T HA 0.012 4.362 4.350 -0.000 0.000 0.253 318 T C 0.905 175.659 174.700 0.091 0.000 1.118 318 T CA -0.143 62.039 62.100 0.137 0.000 1.058 318 T CB -0.507 68.438 68.868 0.128 0.000 0.953 318 T HN 0.049 nan 8.240 nan 0.000 0.515 319 T N 4.106 118.627 114.554 -0.055 0.000 2.871 319 T HA 0.285 4.635 4.350 -0.000 0.000 0.296 319 T C 0.016 174.662 174.700 -0.090 0.000 0.998 319 T CA -0.009 61.978 62.100 -0.187 0.000 1.162 319 T CB 0.191 68.677 68.868 -0.637 0.000 0.947 319 T HN 0.238 nan 8.240 nan 0.000 0.536 320 R N 1.912 122.433 120.500 0.035 0.000 2.668 320 R HA 0.310 4.650 4.340 -0.000 0.000 0.272 320 R C 0.826 177.239 176.300 0.188 0.000 1.019 320 R CA -0.851 55.333 56.100 0.139 0.000 0.894 320 R CB 1.812 32.130 30.300 0.028 0.000 1.228 320 R HN 0.756 nan 8.270 nan 0.000 0.460 321 R N -0.545 120.035 120.500 0.133 0.000 2.282 321 R HA 0.217 4.557 4.340 -0.000 0.000 0.195 321 R C -0.141 175.962 176.300 -0.327 0.000 0.909 321 R CA 0.547 56.522 56.100 -0.208 0.000 1.039 321 R CB 0.337 30.297 30.300 -0.566 0.000 1.015 321 R HN 0.335 nan 8.270 nan 0.000 0.513 325 K N 0.093 120.678 120.400 0.308 0.000 2.585 325 K HA 0.178 4.498 4.320 -0.000 0.000 0.198 325 K C 0.913 177.634 176.600 0.202 0.000 1.403 325 K CA 0.845 57.268 56.287 0.227 0.000 1.021 325 K CB 1.366 33.980 32.500 0.189 0.000 1.558 325 K HN -0.146 nan 8.250 nan 0.000 0.524 326 V N -0.291 119.781 119.914 0.263 0.000 3.177 326 V HA 0.482 4.602 4.120 -0.000 0.000 0.319 326 V C -0.670 175.538 176.094 0.189 0.000 1.125 326 V CA -0.785 61.654 62.300 0.232 0.000 1.029 326 V CB 1.900 33.891 31.823 0.279 0.000 1.119 326 V HN -0.032 nan 8.190 nan 0.000 0.452 327 E N 0.865 121.126 120.200 0.100 0.000 2.231 327 E HA 0.693 5.043 4.350 -0.000 0.000 0.277 327 E C -1.071 175.559 176.600 0.051 0.000 0.999 327 E CA -0.115 56.254 56.400 -0.051 0.000 0.827 327 E CB 1.527 31.205 29.700 -0.036 0.000 1.101 327 E HN 1.038 nan 8.360 nan 0.000 0.393 328 Y N 0.000 120.301 120.300 0.001 0.000 2.660 328 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 328 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 328 Y CB 0.000 38.419 38.460 -0.069 0.000 1.050 328 Y HN 0.000 nan 8.280 nan 0.000 0.758