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 1vll_1_B DATA FIRST_RESID 1 DATA SEQUENCE METLILTQEE VESLISMDEA MNAVEEAFRL YALGKAQMPP KVYLEFEKGD DATA SEQUENCE LRAMPAHLMG YAGLKWVNSH PGNPDKGLPT VMALMILNSP ETGFPLAVMD DATA SEQUENCE ATYTTSLRTG AAGGIAAKYL ARKNSSVFGF IGCGTQAYFQ LEALRRVFDI DATA SEQUENCE GEVKAYDVRE KAAKKFVSYC EDRGISASVQ PAEEASRCDV LVTTTPSRKP DATA SEQUENCE VVKAEWVEEG THINAIGADG PGKQELDVEI LKKAKIVVDD LEQAKHGGEI DATA SEQUENCE NVAVSKGVIG VEDVHATIGE VIAGLKDGRE SDEEITIFDS TGLAIQDVAV DATA SEQUENCE AKVVYENALS KNVGSKIKFF R 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.194 32.600 -0.677 0.000 1.302 2 E N 0.441 120.713 120.200 0.120 0.000 2.378 2 E HA 0.677 5.029 4.350 0.002 0.000 0.265 2 E C -1.012 175.823 176.600 0.392 0.000 0.932 2 E CA -0.821 55.732 56.400 0.254 0.000 0.795 2 E CB 2.549 32.305 29.700 0.093 0.000 1.296 2 E HN 0.484 nan 8.360 nan 0.000 0.438 3 T N 1.396 116.126 114.554 0.293 0.000 2.771 3 T HA 0.340 4.692 4.350 0.002 0.000 0.281 3 T C -0.525 174.286 174.700 0.185 0.000 0.982 3 T CA -0.587 61.696 62.100 0.305 0.000 0.978 3 T CB 0.552 69.605 68.868 0.308 0.000 0.930 3 T HN 0.162 nan 8.240 nan 0.000 0.447 4 L N 4.117 125.476 121.223 0.227 0.000 2.349 4 L HA 0.526 4.867 4.340 0.002 0.000 0.275 4 L C -0.762 176.198 176.870 0.150 0.000 1.115 4 L CA -0.021 54.932 54.840 0.187 0.000 0.820 4 L CB 0.339 42.566 42.059 0.280 0.000 1.135 4 L HN 0.604 nan 8.230 nan 0.000 0.445 5 I N 5.248 125.880 120.570 0.103 0.000 2.418 5 I HA 0.386 4.557 4.170 0.002 0.000 0.287 5 I C -1.152 175.010 176.117 0.075 0.000 1.008 5 I CA -0.454 60.900 61.300 0.090 0.000 1.104 5 I CB 1.628 39.667 38.000 0.067 0.000 1.264 5 I HN 0.222 nan 8.210 nan 0.000 0.438 6 L N 4.334 125.605 121.223 0.079 0.000 2.381 6 L HA 0.588 4.930 4.340 0.002 0.000 0.274 6 L C 0.436 177.338 176.870 0.053 0.000 0.988 6 L CA -0.726 54.152 54.840 0.064 0.000 0.824 6 L CB 1.571 43.677 42.059 0.079 0.000 1.263 6 L HN 0.812 nan 8.230 nan 0.000 0.410 7 T N -1.490 113.085 114.554 0.036 0.000 2.847 7 T HA 0.259 4.611 4.350 0.002 0.000 0.279 7 T C 1.070 175.782 174.700 0.021 0.000 0.984 7 T CA 0.152 62.270 62.100 0.030 0.000 0.988 7 T CB 1.098 69.977 68.868 0.019 0.000 1.040 7 T HN 0.702 nan 8.240 nan 0.000 0.528 8 Q N 0.338 120.151 119.800 0.022 0.000 2.047 8 Q HA -0.264 4.077 4.340 0.002 0.000 0.211 8 Q C 2.131 178.099 176.000 -0.053 0.000 1.005 8 Q CA 2.517 58.325 55.803 0.009 0.000 0.866 8 Q CB -0.304 28.450 28.738 0.026 0.000 0.938 8 Q HN 0.892 nan 8.270 nan 0.000 0.414 9 E N -0.120 120.053 120.200 -0.045 0.000 2.065 9 E HA -0.276 4.075 4.350 0.002 0.000 0.201 9 E C 2.003 178.561 176.600 -0.070 0.000 1.016 9 E CA 1.853 58.214 56.400 -0.064 0.000 0.818 9 E CB -0.088 29.591 29.700 -0.035 0.000 0.749 9 E HN 0.460 nan 8.360 nan 0.000 0.453 10 E N -0.059 120.120 120.200 -0.036 0.000 2.031 10 E HA -0.180 4.171 4.350 0.002 0.000 0.193 10 E C 2.214 178.798 176.600 -0.027 0.000 0.994 10 E CA 1.363 57.749 56.400 -0.022 0.000 0.800 10 E CB -0.024 29.678 29.700 0.003 0.000 0.752 10 E HN 0.054 nan 8.360 nan 0.000 0.447 11 V N 1.577 121.481 119.914 -0.017 0.000 2.332 11 V HA -0.303 3.819 4.120 0.002 0.000 0.248 11 V C 2.068 178.125 176.094 -0.061 0.000 1.055 11 V CA 1.981 64.286 62.300 0.009 0.000 1.038 11 V CB -0.560 31.305 31.823 0.070 0.000 0.651 11 V HN 0.274 nan 8.190 nan 0.000 0.450 12 E N 0.773 120.819 120.200 -0.255 0.000 2.070 12 E HA -0.240 4.111 4.350 0.002 0.000 0.197 12 E C 2.213 178.699 176.600 -0.191 0.000 1.004 12 E CA 1.904 57.991 56.400 -0.522 0.000 0.805 12 E CB -0.260 29.093 29.700 -0.579 0.000 0.744 12 E HN 0.772 nan 8.360 nan 0.000 0.451 13 S N -0.148 115.491 115.700 -0.103 0.000 2.603 13 S HA 0.055 4.527 4.470 0.002 0.000 0.220 13 S C 1.586 176.184 174.600 -0.003 0.000 0.967 13 S CA 0.190 58.367 58.200 -0.039 0.000 0.920 13 S CB 0.091 63.270 63.200 -0.036 0.000 0.773 13 S HN 0.134 nan 8.310 nan 0.000 0.529 14 L N 0.725 121.955 121.223 0.011 0.000 2.640 14 L HA 0.599 4.940 4.340 0.002 0.000 0.230 14 L C 0.188 177.091 176.870 0.055 0.000 1.123 14 L CA 0.066 54.923 54.840 0.029 0.000 0.900 14 L CB 0.484 42.561 42.059 0.029 0.000 1.146 14 L HN 0.399 nan 8.230 nan 0.000 0.484 15 I N -0.671 119.952 120.570 0.088 0.000 2.722 15 I HA 0.260 4.432 4.170 0.002 0.000 0.292 15 I C -0.507 175.694 176.117 0.140 0.000 1.267 15 I CA -0.348 61.018 61.300 0.110 0.000 1.036 15 I CB 2.070 40.149 38.000 0.131 0.000 1.281 15 I HN -0.046 nan 8.210 nan 0.000 0.423 16 S N 5.957 121.720 115.700 0.105 0.000 2.651 16 S HA 0.353 4.824 4.470 0.002 0.000 0.291 16 S C 0.773 175.439 174.600 0.110 0.000 1.141 16 S CA -0.691 57.573 58.200 0.108 0.000 1.027 16 S CB 1.815 65.057 63.200 0.069 0.000 1.043 16 S HN 0.793 nan 8.310 nan 0.000 0.530 17 M N 1.448 121.120 119.600 0.119 0.000 2.106 17 M HA -0.095 4.386 4.480 0.002 0.000 0.259 17 M C 0.981 177.327 176.300 0.077 0.000 1.068 17 M CA 1.875 57.243 55.300 0.113 0.000 1.100 17 M CB -1.507 31.166 32.600 0.121 0.000 1.351 17 M HN 0.862 nan 8.290 nan 0.000 0.404 18 D N -0.078 120.358 120.400 0.059 0.000 2.087 18 D HA -0.176 4.465 4.640 0.002 0.000 0.192 18 D C 1.948 178.269 176.300 0.035 0.000 0.993 18 D CA 1.847 55.870 54.000 0.039 0.000 0.828 18 D CB -0.311 40.506 40.800 0.029 0.000 0.968 18 D HN 0.534 nan 8.370 nan 0.000 0.448 19 E N 0.168 120.391 120.200 0.038 0.000 2.070 19 E HA -0.216 4.135 4.350 0.002 0.000 0.197 19 E C 2.062 178.677 176.600 0.024 0.000 1.004 19 E CA 1.237 57.656 56.400 0.030 0.000 0.805 19 E CB -0.140 29.581 29.700 0.035 0.000 0.744 19 E HN 0.251 nan 8.360 nan 0.000 0.451 20 A N 0.680 123.521 122.820 0.034 0.000 1.902 20 A HA -0.209 4.112 4.320 0.002 0.000 0.217 20 A C 2.140 179.726 177.584 0.003 0.000 1.181 20 A CA 1.469 53.517 52.037 0.018 0.000 0.623 20 A CB -0.444 18.578 19.000 0.037 0.000 0.818 20 A HN 0.157 nan 8.150 nan 0.000 0.443 21 M N -0.394 119.221 119.600 0.025 0.000 2.086 21 M HA -0.204 4.277 4.480 0.002 0.000 0.261 21 M C 1.971 178.279 176.300 0.013 0.000 1.067 21 M CA 1.961 57.278 55.300 0.027 0.000 1.116 21 M CB -0.628 31.999 32.600 0.045 0.000 1.348 21 M HN 0.559 nan 8.290 nan 0.000 0.407 22 N N 0.187 118.896 118.700 0.015 0.000 2.104 22 N HA -0.154 4.588 4.740 0.002 0.000 0.190 22 N C 1.759 177.263 175.510 -0.010 0.000 1.024 22 N CA 1.157 54.215 53.050 0.013 0.000 0.853 22 N CB -0.224 38.273 38.487 0.017 0.000 1.008 22 N HN 0.328 nan 8.380 nan 0.000 0.424 23 A N 1.089 123.894 122.820 -0.025 0.000 1.858 23 A HA -0.112 4.210 4.320 0.002 0.000 0.216 23 A C 2.487 180.005 177.584 -0.110 0.000 1.190 23 A CA 1.306 53.312 52.037 -0.050 0.000 0.617 23 A CB -0.925 18.046 19.000 -0.048 0.000 0.827 23 A HN 0.097 nan 8.150 nan 0.000 0.443 24 V N 0.034 119.857 119.914 -0.152 0.000 2.295 24 V HA -0.295 3.827 4.120 0.002 0.000 0.246 24 V C 2.538 178.413 176.094 -0.366 0.000 1.049 24 V CA 2.428 64.529 62.300 -0.331 0.000 1.024 24 V CB -0.798 30.851 31.823 -0.291 0.000 0.648 24 V HN 0.767 nan 8.190 nan 0.000 0.447 25 E N 0.070 120.201 120.200 -0.114 0.000 2.033 25 E HA -0.330 4.022 4.350 0.002 0.000 0.199 25 E C 2.231 178.839 176.600 0.013 0.000 1.011 25 E CA 1.913 58.325 56.400 0.019 0.000 0.815 25 E CB -0.131 29.612 29.700 0.072 0.000 0.755 25 E HN 0.582 nan 8.360 nan 0.000 0.451 26 E N 0.160 120.356 120.200 -0.007 0.000 2.110 26 E HA -0.156 4.195 4.350 0.002 0.000 0.193 26 E C 1.639 178.242 176.600 0.005 0.000 0.988 26 E CA 1.382 57.789 56.400 0.012 0.000 0.804 26 E CB -0.299 29.409 29.700 0.012 0.000 0.745 26 E HN 0.367 nan 8.360 nan 0.000 0.458 27 A N -0.286 122.492 122.820 -0.070 0.000 1.898 27 A HA -0.121 4.200 4.320 0.002 0.000 0.216 27 A C 1.981 179.586 177.584 0.034 0.000 1.181 27 A CA 1.347 53.336 52.037 -0.079 0.000 0.620 27 A CB -0.854 18.021 19.000 -0.209 0.000 0.819 27 A HN 0.320 nan 8.150 nan 0.000 0.442 28 F N -0.167 119.806 119.950 0.040 0.000 2.095 28 F HA -0.104 4.424 4.527 0.002 0.000 0.298 28 F C 2.456 178.298 175.800 0.070 0.000 1.104 28 F CA 1.424 59.462 58.000 0.063 0.000 1.232 28 F CB -0.773 38.231 39.000 0.007 0.000 0.987 28 F HN 0.181 nan 8.300 nan 0.000 0.475 29 R N 0.364 120.991 120.500 0.212 0.000 2.070 29 R HA -0.156 4.185 4.340 0.002 0.000 0.233 29 R C 2.295 178.658 176.300 0.106 0.000 1.137 29 R CA 1.411 57.579 56.100 0.113 0.000 0.945 29 R CB -0.623 29.718 30.300 0.067 0.000 0.845 29 R HN 0.275 nan 8.270 nan 0.000 0.430 30 L N -0.533 120.755 121.223 0.108 0.000 2.079 30 L HA -0.238 4.103 4.340 0.002 0.000 0.210 30 L C 2.399 179.353 176.870 0.140 0.000 1.081 30 L CA 1.290 56.187 54.840 0.094 0.000 0.752 30 L CB -0.562 41.540 42.059 0.072 0.000 0.896 30 L HN 0.282 nan 8.230 nan 0.000 0.433 31 Y N 0.557 120.887 120.300 0.050 0.000 2.200 31 Y HA -0.186 4.366 4.550 0.002 0.000 0.290 31 Y C 2.456 178.384 175.900 0.048 0.000 1.137 31 Y CA 0.894 59.027 58.100 0.056 0.000 1.163 31 Y CB -0.388 38.130 38.460 0.096 0.000 0.988 31 Y HN 0.096 nan 8.280 nan 0.000 0.518 32 A N -0.248 122.589 122.820 0.028 0.000 2.019 32 A HA -0.120 4.201 4.320 0.002 0.000 0.219 32 A C 1.983 179.512 177.584 -0.091 0.000 1.164 32 A CA 1.674 53.664 52.037 -0.077 0.000 0.644 32 A CB -0.963 18.034 19.000 -0.005 0.000 0.805 32 A HN 0.508 nan 8.150 nan 0.000 0.449 33 L N -1.432 119.765 121.223 -0.044 0.000 2.628 33 L HA 0.268 4.609 4.340 0.002 0.000 0.229 33 L C 1.488 178.331 176.870 -0.045 0.000 1.137 33 L CA 0.488 55.308 54.840 -0.035 0.000 0.909 33 L CB 0.138 42.194 42.059 -0.003 0.000 1.137 33 L HN 0.532 nan 8.230 nan 0.000 0.470 34 G N 0.297 109.048 108.800 -0.081 0.000 2.143 34 G HA2 -0.261 3.700 3.960 0.002 0.000 0.248 34 G HA3 -0.261 3.700 3.960 0.002 0.000 0.248 34 G C 0.636 175.532 174.900 -0.007 0.000 0.991 34 G CA -0.024 45.035 45.100 -0.068 0.000 0.689 34 G HN 0.302 nan 8.290 nan 0.000 0.522 35 K N -0.209 120.202 120.400 0.019 0.000 2.576 35 K HA 0.627 4.949 4.320 0.002 0.000 0.209 35 K C 0.436 177.055 176.600 0.032 0.000 1.049 35 K CA 0.629 56.929 56.287 0.021 0.000 1.140 35 K CB 1.089 33.598 32.500 0.015 0.000 0.871 35 K HN 1.023 nan 8.250 nan 0.000 0.479 36 A N 0.800 123.684 122.820 0.106 0.000 2.574 36 A HA 0.427 4.749 4.320 0.002 0.000 0.297 36 A C -1.404 176.316 177.584 0.225 0.000 1.062 36 A CA -0.612 51.501 52.037 0.127 0.000 0.686 36 A CB 1.570 20.680 19.000 0.183 0.000 1.285 36 A HN 0.171 nan 8.150 nan 0.000 0.403 37 Q N 1.068 120.951 119.800 0.139 0.000 2.325 37 Q HA 0.658 4.999 4.340 0.002 0.000 0.262 37 Q C -1.180 174.891 176.000 0.118 0.000 0.968 37 Q CA -0.238 55.672 55.803 0.179 0.000 0.877 37 Q CB 1.426 30.291 28.738 0.211 0.000 1.253 37 Q HN 0.743 nan 8.270 nan 0.000 0.448 38 M N 6.238 125.910 119.600 0.121 0.000 2.037 38 M HA 0.390 4.872 4.480 0.002 0.000 0.255 38 M C -2.521 173.814 176.300 0.059 0.000 0.914 38 M CA -1.639 53.666 55.300 0.008 0.000 0.986 38 M CB 1.252 33.719 32.600 -0.222 0.000 1.947 38 M HN 0.395 nan 8.290 nan 0.000 0.419 39 P HA 0.489 nan 4.420 nan 0.000 0.276 39 P C -2.843 174.479 177.300 0.035 0.000 1.261 39 P CA -0.935 62.196 63.100 0.051 0.000 0.800 39 P CB -0.595 31.128 31.700 0.038 0.000 1.066 40 P HA 0.070 nan 4.420 nan 0.000 0.266 40 P C -0.130 177.182 177.300 0.020 0.000 1.195 40 P CA 0.196 63.318 63.100 0.037 0.000 0.768 40 P CB 0.205 31.930 31.700 0.042 0.000 0.838 41 K N 0.808 121.214 120.400 0.009 0.000 2.518 41 K HA 0.152 4.474 4.320 0.002 0.000 0.276 41 K C -0.263 176.307 176.600 -0.051 0.000 0.974 41 K CA -0.066 56.179 56.287 -0.070 0.000 0.986 41 K CB 0.099 32.510 32.500 -0.148 0.000 0.901 41 K HN 0.161 nan 8.250 nan 0.000 0.497 42 V N 3.216 123.058 119.914 -0.120 0.000 2.495 42 V HA 0.274 4.395 4.120 0.002 0.000 0.298 42 V C -1.087 174.919 176.094 -0.147 0.000 1.031 42 V CA -0.792 61.492 62.300 -0.026 0.000 0.871 42 V CB 0.856 32.705 31.823 0.044 0.000 0.988 42 V HN 0.525 nan 8.190 nan 0.000 0.432 43 Y N 4.339 124.645 120.300 0.011 0.000 2.409 43 Y HA 0.699 5.251 4.550 0.002 0.000 0.339 43 Y C -0.291 175.572 175.900 -0.061 0.000 1.033 43 Y CA -0.922 57.150 58.100 -0.047 0.000 1.094 43 Y CB 1.812 40.220 38.460 -0.086 0.000 1.210 43 Y HN 0.399 nan 8.280 nan 0.000 0.456 44 L N 3.816 125.027 121.223 -0.021 0.000 2.342 44 L HA 0.414 4.756 4.340 0.002 0.000 0.276 44 L C -0.878 175.644 176.870 -0.579 0.000 0.997 44 L CA -0.895 53.842 54.840 -0.172 0.000 0.838 44 L CB 1.059 43.099 42.059 -0.032 0.000 1.224 44 L HN 0.539 nan 8.230 nan 0.000 0.416 45 E N 4.214 124.158 120.200 -0.425 0.000 2.259 45 E HA 0.425 4.777 4.350 0.002 0.000 0.281 45 E C -1.035 175.254 176.600 -0.518 0.000 1.027 45 E CA -0.079 56.053 56.400 -0.447 0.000 0.838 45 E CB 1.156 30.751 29.700 -0.176 0.000 1.066 45 E HN 0.190 nan 8.360 nan 0.000 0.401 46 F N -0.149 119.794 119.950 -0.012 0.000 2.598 46 F HA 0.329 4.857 4.527 0.002 0.000 0.327 46 F C 1.852 177.637 175.800 -0.026 0.000 1.057 46 F CA -0.784 57.215 58.000 -0.002 0.000 0.957 46 F CB -0.207 38.815 39.000 0.036 0.000 1.278 46 F HN 0.473 nan 8.300 nan 0.000 0.484 47 E N 0.553 120.875 120.200 0.204 0.000 2.049 47 E HA -0.140 4.211 4.350 0.002 0.000 0.198 47 E C 1.702 178.347 176.600 0.075 0.000 1.007 47 E CA 2.500 58.960 56.400 0.100 0.000 0.809 47 E CB -1.079 28.670 29.700 0.082 0.000 0.749 47 E HN 0.624 nan 8.360 nan 0.000 0.450 48 K N -0.051 120.416 120.400 0.111 0.000 2.410 48 K HA 0.570 4.892 4.320 0.002 0.000 0.200 48 K C 1.033 177.594 176.600 -0.065 0.000 1.023 48 K CA 0.956 57.285 56.287 0.070 0.000 1.149 48 K CB 0.031 32.607 32.500 0.127 0.000 0.859 48 K HN 1.215 nan 8.250 nan 0.000 0.514 49 G N -0.188 108.496 108.800 -0.192 0.000 2.367 49 G HA2 0.392 4.353 3.960 0.002 0.000 0.272 49 G HA3 0.392 4.353 3.960 0.002 0.000 0.272 49 G C -2.246 172.406 174.900 -0.413 0.000 1.271 49 G CA 0.210 44.947 45.100 -0.605 0.000 0.893 49 G HN 0.611 nan 8.290 nan 0.000 0.485 50 D N -1.273 118.859 120.400 -0.446 0.000 2.671 50 D HA 0.579 5.221 4.640 0.002 0.000 0.273 50 D C -1.596 174.609 176.300 -0.159 0.000 1.264 50 D CA -0.476 53.298 54.000 -0.377 0.000 0.788 50 D CB 1.490 42.137 40.800 -0.255 0.000 1.324 50 D HN 0.605 nan 8.370 nan 0.000 0.424 51 L N -0.105 120.929 121.223 -0.314 0.000 2.381 51 L HA 0.611 4.953 4.340 0.002 0.000 0.268 51 L C -0.227 176.355 176.870 -0.481 0.000 0.997 51 L CA -0.642 53.926 54.840 -0.454 0.000 0.818 51 L CB 2.128 43.778 42.059 -0.681 0.000 1.310 51 L HN 0.278 nan 8.230 nan 0.000 0.416 52 R N 1.804 121.995 120.500 -0.516 0.000 2.599 52 R HA 0.791 5.133 4.340 0.002 0.000 0.295 52 R C -0.934 175.324 176.300 -0.069 0.000 0.963 52 R CA -0.677 55.183 56.100 -0.400 0.000 0.883 52 R CB 2.095 32.110 30.300 -0.475 0.000 1.171 52 R HN 0.643 nan 8.270 nan 0.000 0.450 53 A N 3.720 126.633 122.820 0.156 0.000 2.276 53 A HA 0.575 4.896 4.320 0.002 0.000 0.316 53 A C -0.484 177.128 177.584 0.046 0.000 1.229 53 A CA -0.597 51.611 52.037 0.285 0.000 0.851 53 A CB 0.431 19.594 19.000 0.271 0.000 1.165 53 A HN 0.707 nan 8.150 nan 0.000 0.513 54 M N 5.602 125.228 119.600 0.044 0.000 1.987 54 M HA 0.300 4.782 4.480 0.002 0.000 0.298 54 M C -2.649 173.656 176.300 0.007 0.000 0.892 54 M CA -1.480 53.817 55.300 -0.005 0.000 0.885 54 M CB 2.104 34.689 32.600 -0.026 0.000 1.469 54 M HN 0.436 nan 8.290 nan 0.000 0.389 55 P HA 0.748 nan 4.420 nan 0.000 0.282 55 P C -1.209 176.097 177.300 0.009 0.000 1.259 55 P CA -0.404 62.700 63.100 0.007 0.000 0.826 55 P CB 1.810 33.510 31.700 0.000 0.000 1.064 56 A N 0.676 123.514 122.820 0.029 0.000 2.610 56 A HA 0.599 4.921 4.320 0.002 0.000 0.291 56 A C -1.786 175.875 177.584 0.129 0.000 1.086 56 A CA -0.484 51.579 52.037 0.044 0.000 0.677 56 A CB 1.312 20.306 19.000 -0.010 0.000 1.278 56 A HN 0.801 nan 8.150 nan 0.000 0.414 57 H N 1.113 120.197 119.070 0.022 0.000 3.018 57 H HA 0.668 5.225 4.556 0.003 0.000 0.334 57 H C -1.569 173.795 175.328 0.061 0.000 0.983 57 H CA -0.255 55.820 56.048 0.045 0.000 1.363 57 H CB 0.984 30.769 29.762 0.039 0.000 1.668 57 H HN 1.045 nan 8.280 nan 0.000 0.513 58 L N 1.815 122.935 121.223 -0.172 0.000 2.838 58 L HA 0.404 4.745 4.340 0.002 0.000 0.266 58 L C -0.366 176.478 176.870 -0.043 0.000 1.040 58 L CA -1.201 53.517 54.840 -0.204 0.000 0.906 58 L CB 1.718 43.737 42.059 -0.066 0.000 1.501 58 L HN 0.753 nan 8.230 nan 0.000 0.407 59 M N 1.284 120.873 119.600 -0.019 0.000 2.333 59 M HA -0.168 4.313 4.480 0.002 0.000 0.199 59 M C 0.964 177.361 176.300 0.161 0.000 0.376 59 M CA 1.393 56.742 55.300 0.082 0.000 0.440 59 M CB -1.741 30.930 32.600 0.119 0.000 1.506 59 M HN 1.357 nan 8.290 nan 0.000 0.889 60 G N -1.265 107.570 108.800 0.058 0.000 2.179 60 G HA2 -0.289 3.673 3.960 0.002 0.000 0.257 60 G HA3 -0.289 3.673 3.960 0.002 0.000 0.257 60 G C -0.473 174.353 174.900 -0.124 0.000 1.010 60 G CA 0.617 45.722 45.100 0.008 0.000 0.736 60 G HN 0.648 nan 8.290 nan 0.000 0.513 61 Y N -0.805 119.581 120.300 0.143 0.000 2.524 61 Y HA 0.667 5.218 4.550 0.002 0.000 0.347 61 Y C 0.263 176.301 175.900 0.230 0.000 1.005 61 Y CA -0.262 57.923 58.100 0.141 0.000 1.025 61 Y CB 2.207 40.712 38.460 0.076 0.000 1.275 61 Y HN 0.557 nan 8.280 nan 0.000 0.460 62 A N 1.164 124.164 122.820 0.301 0.000 2.380 62 A HA 0.978 5.300 4.320 0.002 0.000 0.315 62 A C -0.419 177.237 177.584 0.120 0.000 1.101 62 A CA -0.184 51.970 52.037 0.195 0.000 0.771 62 A CB 1.433 20.454 19.000 0.036 0.000 1.287 62 A HN 1.009 nan 8.150 nan 0.000 0.436 63 G N -0.777 108.068 108.800 0.076 0.000 2.646 63 G HA2 0.601 4.562 3.960 0.002 0.000 0.291 63 G HA3 0.601 4.562 3.960 0.002 0.000 0.291 63 G C -2.031 172.879 174.900 0.017 0.000 1.445 63 G CA -0.430 44.691 45.100 0.034 0.000 0.814 63 G HN 1.417 nan 8.290 nan 0.000 0.495 64 L N 0.169 121.395 121.223 0.005 0.000 2.409 64 L HA 0.784 5.126 4.340 0.002 0.000 0.272 64 L C -0.375 176.521 176.870 0.043 0.000 0.980 64 L CA -0.849 53.998 54.840 0.012 0.000 0.826 64 L CB 1.971 44.016 42.059 -0.023 0.000 1.268 64 L HN 0.561 nan 8.230 nan 0.000 0.407 65 K N 4.972 125.411 120.400 0.065 0.000 2.130 65 K HA 0.312 4.634 4.320 0.002 0.000 0.268 65 K C -1.788 174.937 176.600 0.208 0.000 0.983 65 K CA -0.676 55.672 56.287 0.101 0.000 0.893 65 K CB 1.201 33.730 32.500 0.048 0.000 1.066 65 K HN 0.772 nan 8.250 nan 0.000 0.450 66 W N 6.186 127.466 121.300 -0.033 0.000 2.543 66 W HA 0.443 5.105 4.660 0.004 0.000 0.318 66 W C -2.152 174.361 176.519 -0.011 0.000 1.002 66 W CA -0.777 56.551 57.345 -0.029 0.000 1.302 66 W CB 1.414 30.863 29.460 -0.019 0.000 1.299 66 W HN 0.326 nan 8.180 nan 0.000 0.424 67 V N 7.049 126.817 119.914 -0.243 0.000 2.760 67 V HA 0.413 4.535 4.120 0.002 0.000 0.309 67 V C -0.581 175.345 176.094 -0.281 0.000 1.077 67 V CA -0.498 61.675 62.300 -0.211 0.000 0.910 67 V CB 2.139 33.907 31.823 -0.092 0.000 1.008 67 V HN 0.729 nan 8.190 nan 0.000 0.424 68 N N 3.851 122.443 118.700 -0.180 0.000 2.502 68 N HA 0.718 5.459 4.740 0.002 0.000 0.280 68 N C -0.948 174.585 175.510 0.038 0.000 1.223 68 N CA -0.549 52.466 53.050 -0.059 0.000 0.966 68 N CB 2.107 40.620 38.487 0.042 0.000 1.203 68 N HN 0.530 nan 8.380 nan 0.000 0.565 69 S N -0.707 115.072 115.700 0.131 0.000 2.680 69 S HA 0.268 4.740 4.470 0.002 0.000 0.262 69 S C -2.160 172.460 174.600 0.033 0.000 1.138 69 S CA -0.586 57.661 58.200 0.078 0.000 1.072 69 S CB -0.405 62.795 63.200 0.001 0.000 1.097 69 S HN 0.670 nan 8.310 nan 0.000 0.468 70 H N 4.071 123.150 119.070 0.015 0.000 2.887 70 H HA 0.344 4.902 4.556 0.002 0.000 0.300 70 H C -2.156 173.182 175.328 0.017 0.000 1.038 70 H CA -1.395 54.671 56.048 0.030 0.000 1.352 70 H CB 1.628 31.410 29.762 0.034 0.000 1.473 70 H HN 0.290 nan 8.280 nan 0.000 0.503 71 P HA -0.081 nan 4.420 nan 0.000 0.218 71 P C 1.697 179.029 177.300 0.052 0.000 1.149 71 P CA 1.119 64.246 63.100 0.045 0.000 0.817 71 P CB 0.387 32.096 31.700 0.016 0.000 0.785 72 G N -0.874 107.966 108.800 0.067 0.000 2.625 72 G HA2 -0.205 3.757 3.960 0.002 0.000 0.214 72 G HA3 -0.205 3.757 3.960 0.002 0.000 0.214 72 G C 1.434 176.365 174.900 0.052 0.000 1.132 72 G CA 0.266 45.399 45.100 0.055 0.000 0.782 72 G HN 0.198 nan 8.290 nan 0.000 0.538 73 N N 1.237 119.976 118.700 0.065 0.000 2.084 73 N HA -0.048 4.693 4.740 0.002 0.000 0.190 73 N C -0.239 175.284 175.510 0.023 0.000 1.030 73 N CA 1.149 54.223 53.050 0.040 0.000 0.849 73 N CB -0.804 37.708 38.487 0.041 0.000 1.012 73 N HN 0.193 nan 8.380 nan 0.000 0.423 74 P HA -0.198 nan 4.420 nan 0.000 0.218 74 P C 0.754 178.061 177.300 0.012 0.000 1.165 74 P CA 2.577 65.686 63.100 0.015 0.000 0.922 74 P CB -0.577 31.132 31.700 0.015 0.000 0.794 75 D N 0.093 120.502 120.400 0.014 0.000 2.265 75 D HA -0.177 4.464 4.640 0.002 0.000 0.208 75 D C 1.811 178.117 176.300 0.009 0.000 0.977 75 D CA 1.379 55.386 54.000 0.011 0.000 0.871 75 D CB -0.873 39.935 40.800 0.013 0.000 0.925 75 D HN 0.341 nan 8.370 nan 0.000 0.485 76 K N -1.789 118.617 120.400 0.009 0.000 2.404 76 K HA 0.374 4.695 4.320 0.002 0.000 0.194 76 K C 1.570 178.169 176.600 -0.001 0.000 1.023 76 K CA 0.522 56.811 56.287 0.003 0.000 1.094 76 K CB 0.764 33.264 32.500 0.001 0.000 0.841 76 K HN 0.385 nan 8.250 nan 0.000 0.523 77 G N 1.203 110.004 108.800 0.002 0.000 2.157 77 G HA2 -0.248 3.713 3.960 0.002 0.000 0.248 77 G HA3 -0.248 3.713 3.960 0.002 0.000 0.248 77 G C -0.102 174.797 174.900 -0.001 0.000 0.979 77 G CA -0.081 45.019 45.100 0.000 0.000 0.650 77 G HN 0.136 nan 8.290 nan 0.000 0.529 78 L N 0.339 121.561 121.223 -0.002 0.000 2.313 78 L HA 0.632 4.973 4.340 0.002 0.000 0.268 78 L C -2.074 174.799 176.870 0.004 0.000 1.010 78 L CA -2.727 52.110 54.840 -0.004 0.000 0.814 78 L CB 1.973 44.021 42.059 -0.019 0.000 1.304 78 L HN -0.144 nan 8.230 nan 0.000 0.441 79 P HA 0.149 nan 4.420 nan 0.000 0.274 79 P C 0.175 177.488 177.300 0.021 0.000 1.231 79 P CA -0.330 62.778 63.100 0.014 0.000 0.790 79 P CB 0.653 32.363 31.700 0.017 0.000 0.951 80 T N -0.404 114.167 114.554 0.029 0.000 2.833 80 T HA -0.008 4.344 4.350 0.002 0.000 0.269 80 T C 0.758 175.489 174.700 0.052 0.000 1.054 80 T CA 1.134 63.261 62.100 0.046 0.000 1.135 80 T CB -0.122 68.769 68.868 0.037 0.000 0.869 80 T HN 0.197 nan 8.240 nan 0.000 0.466 81 V N 1.776 121.708 119.914 0.030 0.000 2.524 81 V HA 0.472 4.593 4.120 0.002 0.000 0.297 81 V C -0.790 175.308 176.094 0.006 0.000 1.035 81 V CA -0.672 61.640 62.300 0.019 0.000 0.867 81 V CB 1.767 33.594 31.823 0.007 0.000 1.004 81 V HN 0.311 nan 8.190 nan 0.000 0.426 82 M N 4.246 123.842 119.600 -0.007 0.000 2.321 82 M HA 0.844 5.325 4.480 0.002 0.000 0.315 82 M C -0.413 175.873 176.300 -0.023 0.000 1.052 82 M CA -0.527 54.767 55.300 -0.010 0.000 0.936 82 M CB 2.308 34.897 32.600 -0.018 0.000 1.639 82 M HN 0.654 nan 8.290 nan 0.000 0.433 83 A N 4.291 127.111 122.820 0.001 0.000 2.359 83 A HA 0.862 5.183 4.320 0.002 0.000 0.303 83 A C -1.323 176.291 177.584 0.050 0.000 1.066 83 A CA -0.616 51.427 52.037 0.010 0.000 0.730 83 A CB 1.246 20.247 19.000 0.002 0.000 1.211 83 A HN 0.876 nan 8.150 nan 0.000 0.439 84 L N 1.954 123.231 121.223 0.090 0.000 2.330 84 L HA 0.755 5.096 4.340 0.002 0.000 0.271 84 L C -0.304 176.633 176.870 0.113 0.000 1.013 84 L CA -0.851 54.054 54.840 0.108 0.000 0.816 84 L CB 2.146 44.289 42.059 0.139 0.000 1.287 84 L HN 0.841 nan 8.230 nan 0.000 0.435 85 M N 3.755 123.402 119.600 0.079 0.000 2.259 85 M HA 0.534 5.015 4.480 0.002 0.000 0.304 85 M C -1.603 174.717 176.300 0.034 0.000 1.019 85 M CA 0.004 55.337 55.300 0.056 0.000 0.922 85 M CB 1.422 34.045 32.600 0.038 0.000 1.600 85 M HN 0.327 nan 8.290 nan 0.000 0.433 86 I N 5.425 126.003 120.570 0.013 0.000 2.336 86 I HA 0.402 4.573 4.170 0.002 0.000 0.292 86 I C -1.208 174.898 176.117 -0.019 0.000 0.991 86 I CA -0.966 60.324 61.300 -0.017 0.000 1.227 86 I CB 1.538 39.504 38.000 -0.056 0.000 1.366 86 I HN 0.675 nan 8.210 nan 0.000 0.466 87 L N 7.614 128.818 121.223 -0.031 0.000 2.296 87 L HA 0.506 4.848 4.340 0.002 0.000 0.286 87 L C -0.885 175.977 176.870 -0.014 0.000 1.023 87 L CA 0.070 54.889 54.840 -0.035 0.000 0.812 87 L CB 1.088 43.075 42.059 -0.120 0.000 1.223 87 L HN 0.513 nan 8.230 nan 0.000 0.421 88 N N 2.732 121.462 118.700 0.051 0.000 2.328 88 N HA 0.740 5.481 4.740 0.002 0.000 0.299 88 N C -0.803 174.759 175.510 0.086 0.000 1.179 88 N CA -0.249 52.836 53.050 0.058 0.000 0.793 88 N CB 1.653 40.146 38.487 0.010 0.000 1.366 88 N HN 0.730 nan 8.380 nan 0.000 0.493 89 S N 0.574 116.316 115.700 0.069 0.000 2.489 89 S HA 0.360 4.832 4.470 0.002 0.000 0.277 89 S C -1.659 172.924 174.600 -0.029 0.000 1.230 89 S CA -1.280 56.917 58.200 -0.005 0.000 1.053 89 S CB 0.199 63.412 63.200 0.022 0.000 0.955 89 S HN 0.353 nan 8.310 nan 0.000 0.488 90 P HA -0.039 nan 4.420 nan 0.000 0.230 90 P C 0.673 177.926 177.300 -0.078 0.000 1.158 90 P CA 0.547 63.577 63.100 -0.116 0.000 0.769 90 P CB 0.437 32.068 31.700 -0.115 0.000 0.807 91 E N -0.880 119.292 120.200 -0.047 0.000 2.122 91 E HA -0.034 4.317 4.350 0.002 0.000 0.190 91 E C 1.564 178.153 176.600 -0.017 0.000 0.977 91 E CA 1.770 58.151 56.400 -0.030 0.000 0.820 91 E CB -0.873 28.811 29.700 -0.027 0.000 0.770 91 E HN 0.383 nan 8.360 nan 0.000 0.462 92 T N -4.194 110.362 114.554 0.004 0.000 2.954 92 T HA 0.401 4.752 4.350 0.002 0.000 0.252 92 T C 1.560 176.279 174.700 0.031 0.000 0.983 92 T CA 0.571 62.688 62.100 0.029 0.000 0.941 92 T CB 0.942 69.852 68.868 0.070 0.000 1.141 92 T HN 0.244 nan 8.240 nan 0.000 0.500 93 G N 1.341 110.154 108.800 0.023 0.000 2.199 93 G HA2 -0.247 3.714 3.960 0.002 0.000 0.254 93 G HA3 -0.247 3.714 3.960 0.002 0.000 0.254 93 G C -0.062 174.859 174.900 0.034 0.000 0.982 93 G CA -0.112 44.984 45.100 -0.007 0.000 0.632 93 G HN 0.632 nan 8.290 nan 0.000 0.529 94 F N 4.093 124.029 119.950 -0.023 0.000 2.608 94 F HA 0.418 4.945 4.527 0.000 0.000 0.380 94 F C -1.217 174.617 175.800 0.056 0.000 1.083 94 F CA -1.090 56.931 58.000 0.035 0.000 1.266 94 F CB 0.725 39.764 39.000 0.066 0.000 1.076 94 F HN -0.011 nan 8.300 nan 0.000 0.574 95 P HA 0.007 nan 4.420 nan 0.000 0.264 95 P C 0.773 178.100 177.300 0.045 0.000 1.537 95 P CA 0.439 63.436 63.100 -0.171 0.000 1.189 95 P CB 0.089 31.646 31.700 -0.238 0.000 1.687 96 L N 1.489 122.825 121.223 0.189 0.000 2.042 96 L HA -0.068 4.274 4.340 0.002 0.000 0.210 96 L C 1.261 178.193 176.870 0.103 0.000 1.076 96 L CA 1.581 56.540 54.840 0.198 0.000 0.749 96 L CB -0.364 41.607 42.059 -0.146 0.000 0.893 96 L HN 0.321 nan 8.230 nan 0.000 0.432 97 A N -1.347 121.470 122.820 -0.005 0.000 2.589 97 A HA 0.643 4.964 4.320 0.002 0.000 0.296 97 A C -1.401 176.211 177.584 0.046 0.000 1.062 97 A CA -0.416 51.651 52.037 0.050 0.000 0.686 97 A CB 1.718 20.738 19.000 0.034 0.000 1.282 97 A HN -0.215 nan 8.150 nan 0.000 0.404 98 V N 2.994 122.963 119.914 0.092 0.000 2.407 98 V HA 0.707 4.828 4.120 0.002 0.000 0.291 98 V C -0.179 175.967 176.094 0.086 0.000 1.018 98 V CA -0.094 62.252 62.300 0.077 0.000 0.842 98 V CB 1.039 32.922 31.823 0.100 0.000 0.996 98 V HN 1.043 nan 8.190 nan 0.000 0.426 99 M N 1.866 121.509 119.600 0.072 0.000 2.575 99 M HA 0.727 5.208 4.480 0.002 0.000 0.284 99 M C -0.897 175.446 176.300 0.072 0.000 1.253 99 M CA -0.805 54.540 55.300 0.076 0.000 0.861 99 M CB 1.995 34.643 32.600 0.080 0.000 1.733 99 M HN 0.491 nan 8.290 nan 0.000 0.462 100 D N 1.299 121.743 120.400 0.072 0.000 2.443 100 D HA 0.418 5.059 4.640 0.002 0.000 0.239 100 D C 0.223 176.572 176.300 0.081 0.000 1.136 100 D CA 0.504 54.549 54.000 0.074 0.000 0.879 100 D CB 1.319 42.163 40.800 0.074 0.000 1.195 100 D HN 0.793 nan 8.370 nan 0.000 0.443 101 A N 2.475 125.337 122.820 0.069 0.000 2.585 101 A HA 0.158 4.480 4.320 0.002 0.000 0.266 101 A C 1.653 179.257 177.584 0.034 0.000 1.178 101 A CA -0.014 52.055 52.037 0.053 0.000 0.966 101 A CB -0.039 18.982 19.000 0.035 0.000 1.170 101 A HN 0.604 nan 8.150 nan 0.000 0.558 102 T N -0.806 113.781 114.554 0.055 0.000 2.674 102 T HA -0.204 4.148 4.350 0.002 0.000 0.265 102 T C 1.766 176.485 174.700 0.031 0.000 1.039 102 T CA 2.007 64.129 62.100 0.038 0.000 1.150 102 T CB -0.501 68.403 68.868 0.060 0.000 0.864 102 T HN 0.549 nan 8.240 nan 0.000 0.427 103 Y N 2.793 123.082 120.300 -0.019 0.000 2.145 103 Y HA -0.212 4.339 4.550 0.002 0.000 0.286 103 Y C 2.758 178.611 175.900 -0.078 0.000 1.145 103 Y CA 1.916 60.004 58.100 -0.020 0.000 1.148 103 Y CB -0.972 37.517 38.460 0.047 0.000 0.981 103 Y HN 0.341 nan 8.280 nan 0.000 0.507 104 T N -3.157 111.364 114.554 -0.055 0.000 2.833 104 T HA -0.175 4.176 4.350 0.002 0.000 0.269 104 T C 1.792 176.353 174.700 -0.232 0.000 1.054 104 T CA 1.739 63.750 62.100 -0.148 0.000 1.135 104 T CB -1.105 67.772 68.868 0.015 0.000 0.869 104 T HN 0.357 nan 8.240 nan 0.000 0.466 105 T N 2.210 116.652 114.554 -0.187 0.000 2.652 105 T HA -0.112 4.239 4.350 0.002 0.000 0.267 105 T C 2.434 176.955 174.700 -0.298 0.000 1.039 105 T CA 1.661 63.653 62.100 -0.180 0.000 1.153 105 T CB -0.710 68.086 68.868 -0.119 0.000 0.863 105 T HN 0.447 nan 8.240 nan 0.000 0.428 106 S N 1.138 116.552 115.700 -0.477 0.000 2.370 106 S HA -0.076 4.395 4.470 0.002 0.000 0.226 106 S C 1.935 175.934 174.600 -1.002 0.000 1.033 106 S CA 0.839 58.541 58.200 -0.831 0.000 1.011 106 S CB -0.500 61.931 63.200 -1.283 0.000 0.852 106 S HN 0.239 nan 8.310 nan 0.000 0.457 107 L N 2.202 122.896 121.223 -0.881 0.000 2.056 107 L HA -0.087 4.254 4.340 0.002 0.000 0.207 107 L C 2.112 178.875 176.870 -0.179 0.000 1.078 107 L CA 1.731 56.284 54.840 -0.478 0.000 0.749 107 L CB -0.430 41.360 42.059 -0.449 0.000 0.901 107 L HN 0.274 nan 8.230 nan 0.000 0.433 108 R N -2.311 118.083 120.500 -0.177 0.000 2.240 108 R HA 0.058 4.399 4.340 0.002 0.000 0.203 108 R C 1.584 177.878 176.300 -0.010 0.000 1.011 108 R CA 1.369 57.423 56.100 -0.077 0.000 1.007 108 R CB -1.866 28.380 30.300 -0.091 0.000 0.911 108 R HN 0.215 nan 8.270 nan 0.000 0.468 109 T N -0.172 114.365 114.554 -0.029 0.000 2.896 109 T HA 0.077 4.429 4.350 0.002 0.000 0.263 109 T C 1.904 176.699 174.700 0.158 0.000 1.050 109 T CA 1.154 63.298 62.100 0.073 0.000 1.140 109 T CB -0.472 68.412 68.868 0.027 0.000 0.877 109 T HN 0.521 nan 8.240 nan 0.000 0.457 110 G N 1.612 110.494 108.800 0.137 0.000 2.433 110 G HA2 -0.070 3.891 3.960 0.002 0.000 0.216 110 G HA3 -0.070 3.891 3.960 0.002 0.000 0.216 110 G C 1.893 176.925 174.900 0.221 0.000 1.186 110 G CA 0.966 46.216 45.100 0.250 0.000 0.779 110 G HN 0.548 nan 8.290 nan 0.000 0.543 111 A N 1.404 124.319 122.820 0.158 0.000 1.896 111 A HA -0.016 4.305 4.320 0.002 0.000 0.220 111 A C 2.858 180.531 177.584 0.149 0.000 1.206 111 A CA 3.103 55.215 52.037 0.124 0.000 0.647 111 A CB -1.118 17.917 19.000 0.059 0.000 0.828 111 A HN 1.067 nan 8.150 nan 0.000 0.455 112 A N -0.899 122.034 122.820 0.188 0.000 1.908 112 A HA 0.080 4.401 4.320 0.002 0.000 0.218 112 A C 2.476 180.198 177.584 0.230 0.000 1.181 112 A CA 2.171 54.388 52.037 0.301 0.000 0.627 112 A CB -1.486 17.802 19.000 0.479 0.000 0.818 112 A HN 0.896 nan 8.150 nan 0.000 0.445 113 G N -0.639 108.347 108.800 0.311 0.000 2.421 113 G HA2 0.009 3.970 3.960 0.002 0.000 0.216 113 G HA3 0.009 3.970 3.960 0.002 0.000 0.216 113 G C 1.563 176.597 174.900 0.225 0.000 1.171 113 G CA 1.302 46.595 45.100 0.322 0.000 0.775 113 G HN 0.728 nan 8.290 nan 0.000 0.543 114 G N 1.190 110.117 108.800 0.213 0.000 2.446 114 G HA2 -0.200 3.761 3.960 0.002 0.000 0.217 114 G HA3 -0.200 3.761 3.960 0.002 0.000 0.217 114 G C 1.663 176.641 174.900 0.129 0.000 1.168 114 G CA 1.047 46.257 45.100 0.184 0.000 0.771 114 G HN 0.291 nan 8.290 nan 0.000 0.551 115 I N 2.020 122.656 120.570 0.110 0.000 2.226 115 I HA -0.125 4.047 4.170 0.002 0.000 0.245 115 I C 3.238 179.408 176.117 0.089 0.000 1.100 115 I CA 1.011 62.389 61.300 0.131 0.000 1.374 115 I CB -1.412 36.675 38.000 0.146 0.000 1.057 115 I HN 0.265 nan 8.210 nan 0.000 0.413 116 A N 0.729 123.465 122.820 -0.141 0.000 1.898 116 A HA -0.080 4.241 4.320 0.002 0.000 0.216 116 A C 2.559 180.074 177.584 -0.116 0.000 1.181 116 A CA 1.926 53.760 52.037 -0.338 0.000 0.620 116 A CB -0.825 17.538 19.000 -1.061 0.000 0.819 116 A HN 0.403 nan 8.150 nan 0.000 0.442 117 A N -0.192 122.626 122.820 -0.003 0.000 1.933 117 A HA -0.164 4.157 4.320 0.002 0.000 0.218 117 A C 2.094 179.742 177.584 0.107 0.000 1.175 117 A CA 2.024 54.046 52.037 -0.026 0.000 0.628 117 A CB -0.463 18.728 19.000 0.318 0.000 0.814 117 A HN 0.562 nan 8.150 nan 0.000 0.444 118 K N -1.818 118.653 120.400 0.117 0.000 2.103 118 K HA -0.191 4.130 4.320 0.002 0.000 0.207 118 K C 1.373 177.924 176.600 -0.081 0.000 1.048 118 K CA 1.916 58.199 56.287 -0.007 0.000 0.930 118 K CB -0.285 32.191 32.500 -0.041 0.000 0.716 118 K HN 0.570 nan 8.250 nan 0.000 0.444 119 Y N -0.668 119.597 120.300 -0.059 0.000 2.478 119 Y HA 0.166 4.718 4.550 0.002 0.000 0.261 119 Y C 1.370 177.231 175.900 -0.066 0.000 1.127 119 Y CA 0.249 58.319 58.100 -0.050 0.000 1.288 119 Y CB 0.624 39.056 38.460 -0.047 0.000 1.084 119 Y HN -0.027 nan 8.280 nan 0.000 0.530 120 L N -1.828 119.382 121.223 -0.023 0.000 2.685 120 L HA 0.423 4.765 4.340 0.002 0.000 0.235 120 L C 1.073 177.827 176.870 -0.194 0.000 1.070 120 L CA -0.137 54.642 54.840 -0.101 0.000 0.888 120 L CB 0.040 42.052 42.059 -0.078 0.000 1.203 120 L HN -0.052 nan 8.230 nan 0.000 0.499 121 A N 0.717 123.362 122.820 -0.292 0.000 2.304 121 A HA 0.435 4.756 4.320 0.002 0.000 0.271 121 A C 0.103 177.660 177.584 -0.045 0.000 1.091 121 A CA -0.300 51.634 52.037 -0.171 0.000 0.812 121 A CB 0.250 19.137 19.000 -0.188 0.000 1.056 121 A HN 0.182 nan 8.150 nan 0.000 0.489 122 R N 0.204 120.671 120.500 -0.055 0.000 2.522 122 R HA 0.275 4.617 4.340 0.002 0.000 0.284 122 R C 1.640 177.948 176.300 0.013 0.000 1.032 122 R CA 0.519 56.602 56.100 -0.028 0.000 1.049 122 R CB 0.461 30.732 30.300 -0.049 0.000 0.956 122 R HN 0.860 nan 8.270 nan 0.000 0.422 123 K N 1.995 122.433 120.400 0.064 0.000 2.152 123 K HA -0.209 4.113 4.320 0.002 0.000 0.206 123 K C 1.676 178.355 176.600 0.131 0.000 1.048 123 K CA 2.238 58.608 56.287 0.138 0.000 0.933 123 K CB -1.488 31.058 32.500 0.077 0.000 0.721 123 K HN 0.853 nan 8.250 nan 0.000 0.447 124 N N 0.703 119.434 118.700 0.051 0.000 2.485 124 N HA 0.354 5.096 4.740 0.002 0.000 0.199 124 N C 1.069 176.574 175.510 -0.007 0.000 1.236 124 N CA 0.713 53.784 53.050 0.034 0.000 0.852 124 N CB -0.781 37.712 38.487 0.011 0.000 1.018 124 N HN 0.937 nan 8.380 nan 0.000 0.457 125 S N -1.087 114.568 115.700 -0.076 0.000 2.516 125 S HA 0.569 5.041 4.470 0.002 0.000 0.282 125 S C 1.367 175.913 174.600 -0.090 0.000 1.286 125 S CA 0.239 58.281 58.200 -0.264 0.000 1.066 125 S CB 0.028 62.858 63.200 -0.617 0.000 0.884 125 S HN 0.869 nan 8.310 nan 0.000 0.491 126 S N 1.614 117.276 115.700 -0.064 0.000 2.818 126 S HA 0.656 5.128 4.470 0.002 0.000 0.251 126 S C 0.825 175.572 174.600 0.245 0.000 1.083 126 S CA 0.806 59.105 58.200 0.166 0.000 0.871 126 S CB -0.626 62.627 63.200 0.090 0.000 0.831 126 S HN 1.769 nan 8.310 nan 0.000 0.470 127 V N 1.799 121.714 119.914 0.002 0.000 2.407 127 V HA 0.792 4.914 4.120 0.002 0.000 0.278 127 V C -1.051 174.972 176.094 -0.118 0.000 1.037 127 V CA -0.645 61.687 62.300 0.053 0.000 0.900 127 V CB 0.393 32.207 31.823 -0.015 0.000 0.983 127 V HN 0.239 nan 8.190 nan 0.000 0.459 128 F N 3.877 123.835 119.950 0.013 0.000 2.518 128 F HA 0.710 5.238 4.527 0.002 0.000 0.323 128 F C 0.608 176.418 175.800 0.017 0.000 1.129 128 F CA -1.206 56.784 58.000 -0.018 0.000 0.920 128 F CB 2.364 41.389 39.000 0.041 0.000 1.160 128 F HN 0.638 nan 8.300 nan 0.000 0.440 129 G N 2.435 111.233 108.800 -0.003 0.000 2.379 129 G HA2 0.614 4.576 3.960 0.002 0.000 0.327 129 G HA3 0.614 4.576 3.960 0.002 0.000 0.327 129 G C -1.724 173.070 174.900 -0.177 0.000 1.145 129 G CA -0.373 44.734 45.100 0.012 0.000 0.905 129 G HN 0.374 nan 8.290 nan 0.000 0.466 130 F N 1.567 121.560 119.950 0.072 0.000 2.445 130 F HA 0.428 4.957 4.527 0.002 0.000 0.348 130 F C 0.267 176.066 175.800 -0.002 0.000 1.125 130 F CA -0.614 57.380 58.000 -0.011 0.000 0.983 130 F CB 2.153 41.028 39.000 -0.208 0.000 1.198 130 F HN 0.169 nan 8.300 nan 0.000 0.436 131 I N 3.768 124.432 120.570 0.158 0.000 2.310 131 I HA 0.566 4.737 4.170 0.002 0.000 0.287 131 I C 0.239 176.463 176.117 0.179 0.000 1.073 131 I CA -0.165 61.254 61.300 0.199 0.000 1.216 131 I CB 0.534 38.605 38.000 0.118 0.000 1.415 131 I HN 0.763 nan 8.210 nan 0.000 0.480 132 G N 4.092 112.986 108.800 0.158 0.000 3.367 132 G HA2 -0.142 3.819 3.960 0.002 0.000 0.686 132 G HA3 -0.142 3.819 3.960 0.002 0.000 0.686 132 G C -0.558 174.310 174.900 -0.054 0.000 1.146 132 G CA -1.004 44.131 45.100 0.058 0.000 0.913 132 G HN 0.601 nan 8.290 nan 0.000 0.554 133 C N 3.353 122.583 119.300 -0.117 0.000 2.513 133 C HA 0.674 5.135 4.460 0.002 0.000 0.281 133 C C 1.691 176.714 174.990 0.055 0.000 1.501 133 C CA -0.080 58.807 59.018 -0.219 0.000 1.749 133 C CB -0.660 26.933 27.740 -0.246 0.000 2.955 133 C HN 1.185 nan 8.230 nan 0.000 0.532 134 G N 0.839 109.678 108.800 0.066 0.000 2.525 134 G HA2 0.385 4.346 3.960 0.002 0.000 0.287 134 G HA3 0.385 4.346 3.960 0.002 0.000 0.287 134 G C 1.006 175.980 174.900 0.124 0.000 1.350 134 G CA 0.296 45.438 45.100 0.070 0.000 1.039 134 G HN 0.352 nan 8.290 nan 0.000 0.513 135 T N -0.354 114.225 114.554 0.041 0.000 2.653 135 T HA -0.260 4.091 4.350 0.002 0.000 0.268 135 T C 2.210 177.123 174.700 0.356 0.000 1.035 135 T CA 1.946 64.097 62.100 0.086 0.000 1.154 135 T CB -0.242 68.695 68.868 0.115 0.000 0.862 135 T HN 0.425 nan 8.240 nan 0.000 0.441 136 Q N 1.415 121.398 119.800 0.304 0.000 2.167 136 Q HA 0.149 4.490 4.340 0.002 0.000 0.202 136 Q C 2.298 178.548 176.000 0.417 0.000 0.970 136 Q CA 1.498 57.518 55.803 0.361 0.000 0.855 136 Q CB -0.807 28.051 28.738 0.200 0.000 0.911 136 Q HN 0.582 nan 8.270 nan 0.000 0.438 137 A N -0.837 122.204 122.820 0.368 0.000 1.972 137 A HA -0.156 4.166 4.320 0.002 0.000 0.219 137 A C 1.629 179.434 177.584 0.368 0.000 1.169 137 A CA 1.249 53.504 52.037 0.364 0.000 0.635 137 A CB -0.768 18.280 19.000 0.080 0.000 0.810 137 A HN 0.475 nan 8.150 nan 0.000 0.446 138 Y N -1.157 119.228 120.300 0.142 0.000 2.114 138 Y HA -0.149 4.403 4.550 0.002 0.000 0.284 138 Y C 2.144 178.018 175.900 -0.044 0.000 1.143 138 Y CA 1.592 59.639 58.100 -0.089 0.000 1.135 138 Y CB -0.954 37.259 38.460 -0.411 0.000 0.980 138 Y HN 0.343 nan 8.280 nan 0.000 0.499 139 F N -0.338 119.768 119.950 0.261 0.000 2.102 139 F HA -0.260 4.268 4.527 0.002 0.000 0.298 139 F C 2.599 178.533 175.800 0.224 0.000 1.105 139 F CA 1.720 59.835 58.000 0.193 0.000 1.239 139 F CB -0.898 38.173 39.000 0.119 0.000 0.991 139 F HN -0.015 nan 8.300 nan 0.000 0.474 140 Q N 0.449 120.529 119.800 0.467 0.000 2.077 140 Q HA -0.230 4.111 4.340 0.002 0.000 0.206 140 Q C 2.114 178.388 176.000 0.456 0.000 0.989 140 Q CA 1.781 57.850 55.803 0.444 0.000 0.853 140 Q CB -0.666 28.369 28.738 0.495 0.000 0.907 140 Q HN 0.441 nan 8.270 nan 0.000 0.418 141 L N 0.271 121.787 121.223 0.488 0.000 1.976 141 L HA -0.171 4.170 4.340 0.002 0.000 0.209 141 L C 2.060 179.062 176.870 0.221 0.000 1.071 141 L CA 2.225 57.301 54.840 0.394 0.000 0.746 141 L CB -0.858 41.269 42.059 0.113 0.000 0.890 141 L HN 0.179 nan 8.230 nan 0.000 0.432 142 E N -0.054 120.252 120.200 0.176 0.000 2.070 142 E HA -0.229 4.123 4.350 0.002 0.000 0.197 142 E C 2.112 178.796 176.600 0.140 0.000 1.004 142 E CA 1.799 58.278 56.400 0.133 0.000 0.805 142 E CB -0.559 29.207 29.700 0.110 0.000 0.744 142 E HN 0.642 nan 8.360 nan 0.000 0.451 143 A N -0.014 122.920 122.820 0.190 0.000 1.873 143 A HA -0.121 4.201 4.320 0.002 0.000 0.215 143 A C 2.326 180.004 177.584 0.155 0.000 1.186 143 A CA 1.308 53.447 52.037 0.169 0.000 0.616 143 A CB -0.748 18.373 19.000 0.202 0.000 0.823 143 A HN 0.305 nan 8.150 nan 0.000 0.442 144 L N -0.080 121.274 121.223 0.217 0.000 2.127 144 L HA -0.202 4.140 4.340 0.002 0.000 0.211 144 L C 2.677 179.648 176.870 0.168 0.000 1.089 144 L CA 1.707 56.706 54.840 0.265 0.000 0.757 144 L CB -0.352 41.902 42.059 0.324 0.000 0.899 144 L HN 0.585 nan 8.230 nan 0.000 0.434 145 R N -0.769 119.780 120.500 0.081 0.000 2.323 145 R HA -0.023 4.319 4.340 0.002 0.000 0.198 145 R C 1.543 177.843 176.300 0.001 0.000 0.988 145 R CA 0.168 56.278 56.100 0.017 0.000 1.041 145 R CB -0.091 30.198 30.300 -0.018 0.000 0.926 145 R HN 0.157 nan 8.270 nan 0.000 0.476 146 R N 0.565 121.066 120.500 0.002 0.000 2.275 146 R HA 0.086 4.427 4.340 0.002 0.000 0.199 146 R C 1.380 177.613 176.300 -0.111 0.000 0.989 146 R CA 0.551 56.632 56.100 -0.031 0.000 1.016 146 R CB 0.151 30.448 30.300 -0.004 0.000 0.918 146 R HN 0.211 nan 8.270 nan 0.000 0.473 147 V N -1.330 118.459 119.914 -0.209 0.000 3.556 147 V HA 0.305 4.426 4.120 0.002 0.000 0.287 147 V C -0.398 175.210 176.094 -0.810 0.000 1.422 147 V CA 0.137 62.111 62.300 -0.543 0.000 1.038 147 V CB 0.034 31.386 31.823 -0.784 0.000 0.850 147 V HN -0.130 nan 8.190 nan 0.000 0.437 148 F N 0.001 119.958 119.950 0.013 0.000 2.588 148 F HA 0.523 5.051 4.527 0.002 0.000 0.314 148 F C 0.240 176.023 175.800 -0.028 0.000 1.134 148 F CA -1.114 56.903 58.000 0.029 0.000 0.961 148 F CB 0.700 39.756 39.000 0.094 0.000 1.239 148 F HN -0.046 nan 8.300 nan 0.000 0.448 149 D N 2.379 122.896 120.400 0.195 0.000 2.367 149 D HA 0.529 5.170 4.640 0.002 0.000 0.255 149 D C 0.362 176.732 176.300 0.116 0.000 1.300 149 D CA 0.084 54.147 54.000 0.105 0.000 0.959 149 D CB -0.136 40.715 40.800 0.084 0.000 1.064 149 D HN 0.793 nan 8.370 nan 0.000 0.509 150 I N 1.818 122.387 120.570 -0.002 0.000 2.494 150 I HA 0.599 4.771 4.170 0.002 0.000 0.289 150 I C 1.826 177.975 176.117 0.053 0.000 1.106 150 I CA 0.108 61.353 61.300 -0.092 0.000 1.369 150 I CB 0.294 38.017 38.000 -0.462 0.000 1.410 150 I HN 0.580 nan 8.210 nan 0.000 0.523 151 G N 3.535 112.428 108.800 0.155 0.000 2.394 151 G HA2 0.381 4.343 3.960 0.002 0.000 0.214 151 G HA3 0.381 4.343 3.960 0.002 0.000 0.214 151 G C 0.604 175.569 174.900 0.108 0.000 1.176 151 G CA 1.281 46.451 45.100 0.116 0.000 0.786 151 G HN 1.588 nan 8.290 nan 0.000 0.533 152 E N -1.669 118.629 120.200 0.163 0.000 2.314 152 E HA 0.756 5.108 4.350 0.002 0.000 0.272 152 E C -0.908 175.828 176.600 0.227 0.000 0.884 152 E CA -0.298 56.191 56.400 0.148 0.000 0.753 152 E CB 1.417 31.185 29.700 0.113 0.000 1.213 152 E HN 1.087 nan 8.360 nan 0.000 0.432 153 V N -0.561 119.479 119.914 0.208 0.000 2.513 153 V HA 0.988 5.110 4.120 0.002 0.000 0.299 153 V C 0.161 176.418 176.094 0.271 0.000 1.035 153 V CA -0.442 62.050 62.300 0.320 0.000 0.889 153 V CB 1.199 33.222 31.823 0.334 0.000 0.988 153 V HN 1.189 nan 8.190 nan 0.000 0.440 154 K N 3.161 123.747 120.400 0.310 0.000 2.413 154 K HA 0.930 5.251 4.320 0.002 0.000 0.257 154 K C -0.446 176.325 176.600 0.286 0.000 0.946 154 K CA -0.173 56.250 56.287 0.227 0.000 0.823 154 K CB 1.528 34.108 32.500 0.133 0.000 1.109 154 K HN 2.492 nan 8.250 nan 0.000 0.427 155 A N 2.207 125.171 122.820 0.240 0.000 2.291 155 A HA 0.694 5.015 4.320 0.002 0.000 0.311 155 A C -1.191 176.487 177.584 0.157 0.000 1.224 155 A CA -0.634 51.519 52.037 0.192 0.000 0.821 155 A CB 0.288 19.408 19.000 0.200 0.000 1.172 155 A HN 1.086 nan 8.150 nan 0.000 0.494 156 Y N 2.225 122.536 120.300 0.019 0.000 2.409 156 Y HA 0.647 5.199 4.550 0.002 0.000 0.339 156 Y C -0.614 175.278 175.900 -0.012 0.000 1.033 156 Y CA -0.648 57.455 58.100 0.005 0.000 1.094 156 Y CB 1.437 39.900 38.460 0.004 0.000 1.210 156 Y HN 0.701 nan 8.280 nan 0.000 0.456 157 D N 3.838 123.761 120.400 -0.795 0.000 2.661 157 D HA 0.281 4.922 4.640 0.002 0.000 0.228 157 D C 0.559 176.370 176.300 -0.815 0.000 1.210 157 D CA -0.035 53.579 54.000 -0.643 0.000 0.826 157 D CB 2.411 43.057 40.800 -0.257 0.000 1.542 157 D HN 0.746 nan 8.370 nan 0.000 0.447 158 V N 1.792 121.446 119.914 -0.434 0.000 2.332 158 V HA -0.060 4.062 4.120 0.002 0.000 0.248 158 V C 1.564 177.563 176.094 -0.158 0.000 1.055 158 V CA 2.554 64.724 62.300 -0.217 0.000 1.038 158 V CB -0.941 30.856 31.823 -0.043 0.000 0.651 158 V HN 0.658 nan 8.190 nan 0.000 0.450 159 R N 0.567 120.988 120.500 -0.132 0.000 2.221 159 R HA 0.607 4.948 4.340 0.002 0.000 0.327 159 R C 1.233 177.478 176.300 -0.092 0.000 1.033 159 R CA 0.932 56.983 56.100 -0.083 0.000 0.887 159 R CB -0.969 29.303 30.300 -0.048 0.000 1.057 159 R HN 0.988 nan 8.270 nan 0.000 0.455 160 E N 2.422 122.581 120.200 -0.068 0.000 2.070 160 E HA -0.260 4.092 4.350 0.002 0.000 0.197 160 E C 2.506 179.092 176.600 -0.024 0.000 1.004 160 E CA 2.650 59.020 56.400 -0.051 0.000 0.805 160 E CB -0.910 28.773 29.700 -0.028 0.000 0.744 160 E HN 1.020 nan 8.360 nan 0.000 0.451 161 K N 0.284 120.677 120.400 -0.011 0.000 2.063 161 K HA 0.264 4.585 4.320 0.002 0.000 0.208 161 K C 2.737 179.352 176.600 0.025 0.000 1.048 161 K CA 2.096 58.388 56.287 0.008 0.000 0.928 161 K CB -1.220 31.284 32.500 0.007 0.000 0.713 161 K HN 0.932 nan 8.250 nan 0.000 0.442 162 A N 1.020 123.847 122.820 0.012 0.000 1.908 162 A HA 0.208 4.530 4.320 0.002 0.000 0.218 162 A C 2.798 180.425 177.584 0.073 0.000 1.181 162 A CA 2.267 54.326 52.037 0.037 0.000 0.627 162 A CB -0.915 18.085 19.000 0.001 0.000 0.818 162 A HN 0.928 nan 8.150 nan 0.000 0.445 163 A N -0.339 122.490 122.820 0.015 0.000 1.841 163 A HA -0.006 4.316 4.320 0.002 0.000 0.216 163 A C 2.446 180.100 177.584 0.116 0.000 1.199 163 A CA 3.432 55.487 52.037 0.031 0.000 0.621 163 A CB -1.260 17.718 19.000 -0.038 0.000 0.835 163 A HN 0.815 nan 8.150 nan 0.000 0.445 164 K N -0.938 119.507 120.400 0.075 0.000 2.052 164 K HA -0.263 4.059 4.320 0.002 0.000 0.215 164 K C 2.420 179.086 176.600 0.110 0.000 1.053 164 K CA 3.500 59.834 56.287 0.079 0.000 0.934 164 K CB -1.858 30.671 32.500 0.048 0.000 0.717 164 K HN 0.914 nan 8.250 nan 0.000 0.450 165 K N -0.010 120.466 120.400 0.126 0.000 2.074 165 K HA -0.066 4.255 4.320 0.002 0.000 0.209 165 K C 2.140 178.878 176.600 0.232 0.000 1.048 165 K CA 1.899 58.281 56.287 0.159 0.000 0.926 165 K CB -1.050 31.538 32.500 0.145 0.000 0.713 165 K HN 0.591 nan 8.250 nan 0.000 0.444 166 F N 1.137 121.141 119.950 0.090 0.000 2.102 166 F HA -0.151 4.378 4.527 0.002 0.000 0.298 166 F C 2.263 178.013 175.800 -0.082 0.000 1.105 166 F CA 1.779 59.727 58.000 -0.086 0.000 1.239 166 F CB -0.153 38.733 39.000 -0.189 0.000 0.991 166 F HN -0.019 nan 8.300 nan 0.000 0.474 167 V N 0.270 120.248 119.914 0.106 0.000 2.332 167 V HA -0.328 3.793 4.120 0.002 0.000 0.248 167 V C 2.902 178.971 176.094 -0.040 0.000 1.055 167 V CA 2.189 64.499 62.300 0.017 0.000 1.038 167 V CB -1.850 30.023 31.823 0.083 0.000 0.651 167 V HN 0.572 nan 8.190 nan 0.000 0.450 168 S N -1.003 114.705 115.700 0.013 0.000 2.383 168 S HA -0.317 4.155 4.470 0.002 0.000 0.229 168 S C 1.967 176.562 174.600 -0.009 0.000 1.030 168 S CA 2.044 60.250 58.200 0.010 0.000 1.002 168 S CB -0.726 62.501 63.200 0.044 0.000 0.829 168 S HN 0.657 nan 8.310 nan 0.000 0.467 169 Y N 1.034 121.231 120.300 -0.172 0.000 2.224 169 Y HA -0.207 4.345 4.550 0.002 0.000 0.289 169 Y C 2.558 178.264 175.900 -0.323 0.000 1.146 169 Y CA 1.365 59.326 58.100 -0.231 0.000 1.182 169 Y CB -0.561 37.721 38.460 -0.298 0.000 0.983 169 Y HN 0.449 nan 8.280 nan 0.000 0.524 170 C N 0.257 119.396 119.300 -0.269 0.000 2.462 170 C HA -0.095 4.366 4.460 0.002 0.000 0.278 170 C C 3.000 177.861 174.990 -0.215 0.000 1.253 170 C CA 1.588 60.423 59.018 -0.304 0.000 1.713 170 C CB -1.509 26.056 27.740 -0.292 0.000 2.049 170 C HN 0.731 nan 8.230 nan 0.000 0.477 171 E N 0.648 120.760 120.200 -0.147 0.000 2.204 171 E HA -0.254 4.097 4.350 0.002 0.000 0.195 171 E C 1.475 178.004 176.600 -0.119 0.000 0.990 171 E CA 1.685 58.024 56.400 -0.102 0.000 0.821 171 E CB -0.725 28.939 29.700 -0.060 0.000 0.750 171 E HN 0.641 nan 8.360 nan 0.000 0.477 172 D N 0.141 120.446 120.400 -0.159 0.000 2.178 172 D HA -0.122 4.519 4.640 0.002 0.000 0.201 172 D C 1.756 177.938 176.300 -0.197 0.000 0.980 172 D CA 1.467 55.362 54.000 -0.174 0.000 0.842 172 D CB -0.068 40.597 40.800 -0.225 0.000 0.948 172 D HN 0.692 nan 8.370 nan 0.000 0.472 173 R N -1.013 119.341 120.500 -0.243 0.000 2.586 173 R HA 0.415 4.757 4.340 0.002 0.000 0.336 173 R C 1.134 177.346 176.300 -0.146 0.000 1.060 173 R CA 0.433 56.405 56.100 -0.213 0.000 1.079 173 R CB 0.366 30.493 30.300 -0.289 0.000 1.317 173 R HN 0.010 nan 8.270 nan 0.000 0.568 174 G N 0.831 109.560 108.800 -0.118 0.000 2.253 174 G HA2 -0.358 3.603 3.960 0.002 0.000 0.251 174 G HA3 -0.358 3.603 3.960 0.002 0.000 0.251 174 G C 0.607 175.467 174.900 -0.066 0.000 0.998 174 G CA 0.092 45.144 45.100 -0.079 0.000 0.621 174 G HN 0.519 nan 8.290 nan 0.000 0.524 175 I N 1.275 121.793 120.570 -0.086 0.000 2.662 175 I HA 0.737 4.908 4.170 0.002 0.000 0.285 175 I C 1.144 177.235 176.117 -0.043 0.000 1.161 175 I CA 0.882 62.144 61.300 -0.062 0.000 1.415 175 I CB -0.593 37.355 38.000 -0.087 0.000 1.385 175 I HN 1.726 nan 8.210 nan 0.000 0.552 176 S N 4.433 120.126 115.700 -0.011 0.000 2.531 176 S HA 0.799 5.271 4.470 0.002 0.000 0.279 176 S C 0.429 175.045 174.600 0.027 0.000 1.305 176 S CA 0.228 58.431 58.200 0.005 0.000 1.058 176 S CB 0.161 63.370 63.200 0.016 0.000 0.899 176 S HN 2.578 nan 8.310 nan 0.000 0.493 177 A N 1.142 123.978 122.820 0.026 0.000 2.593 177 A HA 1.051 5.373 4.320 0.002 0.000 0.290 177 A C -0.250 177.371 177.584 0.062 0.000 1.126 177 A CA 0.041 52.113 52.037 0.058 0.000 0.695 177 A CB 0.937 19.959 19.000 0.038 0.000 1.290 177 A HN 2.133 nan 8.150 nan 0.000 0.414 178 S N -0.955 114.800 115.700 0.092 0.000 2.562 178 S HA 0.783 5.254 4.470 0.002 0.000 0.274 178 S C -0.296 174.363 174.600 0.099 0.000 1.160 178 S CA -0.077 58.170 58.200 0.077 0.000 0.933 178 S CB 0.333 63.570 63.200 0.061 0.000 1.100 178 S HN 2.366 nan 8.310 nan 0.000 0.468 179 V N 0.768 120.732 119.914 0.083 0.000 2.585 179 V HA 0.738 4.859 4.120 0.002 0.000 0.296 179 V C 0.323 176.462 176.094 0.074 0.000 1.035 179 V CA 1.072 63.421 62.300 0.083 0.000 1.084 179 V CB 0.209 32.066 31.823 0.057 0.000 0.953 179 V HN 1.633 nan 8.190 nan 0.000 0.483 180 Q N 5.325 125.182 119.800 0.095 0.000 2.456 180 Q HA 0.819 5.160 4.340 0.002 0.000 0.283 180 Q C -2.929 173.156 176.000 0.142 0.000 1.084 180 Q CA -1.434 54.416 55.803 0.078 0.000 0.801 180 Q CB 1.366 30.131 28.738 0.045 0.000 1.434 180 Q HN 0.733 nan 8.270 nan 0.000 0.419 181 P HA 0.454 nan 4.420 nan 0.000 0.274 181 P C 0.544 177.790 177.300 -0.092 0.000 1.256 181 P CA 0.524 63.711 63.100 0.144 0.000 0.795 181 P CB 0.752 32.459 31.700 0.012 0.000 1.038 182 A N 0.531 123.082 122.820 -0.449 0.000 1.933 182 A HA -0.182 4.140 4.320 0.002 0.000 0.218 182 A C 2.253 179.382 177.584 -0.758 0.000 1.175 182 A CA 2.332 53.901 52.037 -0.781 0.000 0.628 182 A CB -1.904 16.465 19.000 -1.052 0.000 0.814 182 A HN 0.593 nan 8.150 nan 0.000 0.444 183 E N -0.944 118.583 120.200 -1.121 0.000 2.026 183 E HA -0.262 4.089 4.350 0.002 0.000 0.206 183 E C 2.064 178.048 176.600 -1.028 0.000 1.028 183 E CA 3.006 58.265 56.400 -1.902 0.000 0.845 183 E CB -1.478 27.446 29.700 -1.294 0.000 0.772 183 E HN 0.954 nan 8.360 nan 0.000 0.462 184 E N 0.102 119.971 120.200 -0.552 0.000 2.208 184 E HA 0.305 4.657 4.350 0.002 0.000 0.193 184 E C 2.457 178.942 176.600 -0.192 0.000 0.988 184 E CA 1.730 57.950 56.400 -0.300 0.000 0.828 184 E CB -0.801 28.790 29.700 -0.181 0.000 0.763 184 E HN 0.920 nan 8.360 nan 0.000 0.478 185 A N 0.919 123.635 122.820 -0.173 0.000 1.902 185 A HA 0.113 4.434 4.320 0.002 0.000 0.217 185 A C 2.925 180.469 177.584 -0.067 0.000 1.181 185 A CA 2.612 54.612 52.037 -0.062 0.000 0.623 185 A CB -0.984 18.022 19.000 0.010 0.000 0.818 185 A HN 0.918 nan 8.150 nan 0.000 0.443 186 S N -0.692 114.944 115.700 -0.107 0.000 2.465 186 S HA 0.120 4.591 4.470 0.002 0.000 0.241 186 S C 1.496 176.082 174.600 -0.022 0.000 1.000 186 S CA 1.483 59.670 58.200 -0.022 0.000 0.964 186 S CB -0.763 62.508 63.200 0.118 0.000 0.763 186 S HN 0.914 nan 8.310 nan 0.000 0.512 187 R N 0.588 121.049 120.500 -0.064 0.000 2.235 187 R HA 0.610 4.952 4.340 0.002 0.000 0.338 187 R C 0.140 176.405 176.300 -0.059 0.000 1.087 187 R CA -0.116 55.954 56.100 -0.051 0.000 0.948 187 R CB -1.308 28.953 30.300 -0.065 0.000 1.099 187 R HN 1.137 nan 8.270 nan 0.000 0.483 188 C N -1.581 117.675 119.300 -0.074 0.000 3.253 188 C HA 0.541 5.002 4.460 0.002 0.000 0.361 188 C C 0.055 174.944 174.990 -0.167 0.000 1.498 188 C CA -0.315 58.634 59.018 -0.115 0.000 1.163 188 C CB 1.078 28.744 27.740 -0.124 0.000 1.687 188 C HN 0.621 nan 8.230 nan 0.000 0.430 189 D N 0.062 120.292 120.400 -0.283 0.000 2.262 189 D HA 0.201 4.842 4.640 0.002 0.000 0.212 189 D C 0.143 176.209 176.300 -0.389 0.000 0.964 189 D CA 1.300 55.096 54.000 -0.341 0.000 0.875 189 D CB 0.600 41.122 40.800 -0.463 0.000 0.996 189 D HN 0.425 nan 8.370 nan 0.000 0.497 190 V N 1.923 121.511 119.914 -0.544 0.000 2.569 190 V HA 0.271 4.392 4.120 0.002 0.000 0.301 190 V C -1.050 174.883 176.094 -0.269 0.000 1.044 190 V CA -0.870 61.190 62.300 -0.401 0.000 0.874 190 V CB 2.696 34.154 31.823 -0.608 0.000 1.002 190 V HN -0.053 nan 8.190 nan 0.000 0.424 191 L N 6.421 127.541 121.223 -0.172 0.000 2.322 191 L HA 0.783 5.124 4.340 0.002 0.000 0.281 191 L C -0.636 176.136 176.870 -0.163 0.000 1.014 191 L CA -0.191 54.548 54.840 -0.167 0.000 0.815 191 L CB 1.988 43.978 42.059 -0.114 0.000 1.247 191 L HN 0.429 nan 8.230 nan 0.000 0.421 192 V N 4.149 123.916 119.914 -0.245 0.000 2.349 192 V HA 0.392 4.514 4.120 0.002 0.000 0.284 192 V C 0.033 176.103 176.094 -0.040 0.000 1.014 192 V CA -0.463 61.734 62.300 -0.171 0.000 0.826 192 V CB 1.343 32.947 31.823 -0.364 0.000 1.009 192 V HN 0.837 nan 8.190 nan 0.000 0.431 193 T N 3.644 118.202 114.554 0.007 0.000 2.743 193 T HA 0.368 4.719 4.350 0.002 0.000 0.293 193 T C 0.944 175.684 174.700 0.068 0.000 0.945 193 T CA 0.184 62.307 62.100 0.038 0.000 1.030 193 T CB 0.932 69.804 68.868 0.006 0.000 0.912 193 T HN 0.924 nan 8.240 nan 0.000 0.483 194 T N -1.394 113.214 114.554 0.091 0.000 3.087 194 T HA 0.143 4.494 4.350 0.002 0.000 0.283 194 T C 0.974 175.717 174.700 0.072 0.000 0.956 194 T CA -0.484 61.673 62.100 0.095 0.000 0.894 194 T CB -0.169 68.783 68.868 0.139 0.000 1.160 194 T HN 0.612 nan 8.240 nan 0.000 0.532 195 T N 1.927 116.522 114.554 0.069 0.000 2.900 195 T HA 0.366 4.718 4.350 0.002 0.000 0.307 195 T C -2.391 172.333 174.700 0.039 0.000 1.065 195 T CA -1.068 61.069 62.100 0.061 0.000 1.105 195 T CB 0.615 69.529 68.868 0.078 0.000 0.979 195 T HN 0.003 nan 8.240 nan 0.000 0.544 196 P HA 0.327 nan 4.420 nan 0.000 0.240 196 P C 0.260 177.567 177.300 0.012 0.000 1.854 196 P CA -0.448 62.661 63.100 0.015 0.000 1.081 196 P CB -0.479 31.229 31.700 0.013 0.000 1.646 197 S N 0.768 116.479 115.700 0.018 0.000 2.573 197 S HA 0.195 4.667 4.470 0.002 0.000 0.277 197 S C 1.232 175.830 174.600 -0.004 0.000 1.346 197 S CA 0.020 58.229 58.200 0.015 0.000 1.034 197 S CB 0.383 63.599 63.200 0.026 0.000 0.879 197 S HN 0.124 nan 8.310 nan 0.000 0.528 198 R N 0.810 121.305 120.500 -0.007 0.000 2.369 198 R HA 0.202 4.544 4.340 0.002 0.000 0.210 198 R C 0.742 177.028 176.300 -0.023 0.000 0.881 198 R CA 0.596 56.684 56.100 -0.020 0.000 1.031 198 R CB 0.055 30.343 30.300 -0.020 0.000 1.184 198 R HN 0.675 nan 8.270 nan 0.000 0.581 199 K N 2.683 123.073 120.400 -0.016 0.000 2.123 199 K HA 0.366 4.687 4.320 0.002 0.000 0.248 199 K C -2.660 173.925 176.600 -0.026 0.000 0.969 199 K CA -2.241 54.032 56.287 -0.024 0.000 0.882 199 K CB -0.101 32.388 32.500 -0.019 0.000 1.080 199 K HN -0.145 nan 8.250 nan 0.000 0.441 200 P HA 0.194 nan 4.420 nan 0.000 0.266 200 P C 0.728 177.999 177.300 -0.047 0.000 1.215 200 P CA 0.331 63.399 63.100 -0.053 0.000 0.763 200 P CB 0.442 32.093 31.700 -0.082 0.000 0.806 201 V N 4.724 124.627 119.914 -0.019 0.000 2.788 201 V HA -0.045 4.076 4.120 0.002 0.000 0.251 201 V C 1.094 177.194 176.094 0.010 0.000 1.068 201 V CA 1.470 63.775 62.300 0.008 0.000 1.090 201 V CB 0.049 31.898 31.823 0.044 0.000 0.710 201 V HN 0.225 nan 8.190 nan 0.000 0.467 202 V N 1.199 121.103 119.914 -0.018 0.000 2.427 202 V HA 0.672 4.793 4.120 0.002 0.000 0.286 202 V C 0.389 176.357 176.094 -0.212 0.000 1.034 202 V CA -0.554 61.748 62.300 0.004 0.000 0.893 202 V CB 0.731 32.574 31.823 0.033 0.000 0.982 202 V HN 0.559 nan 8.190 nan 0.000 0.452 203 K N 1.969 122.050 120.400 -0.531 0.000 2.143 203 K HA 0.777 5.099 4.320 0.002 0.000 0.272 203 K C 1.203 177.543 176.600 -0.434 0.000 1.001 203 K CA 0.044 55.881 56.287 -0.751 0.000 0.915 203 K CB 1.156 32.728 32.500 -1.547 0.000 1.047 203 K HN 1.051 nan 8.250 nan 0.000 0.458 204 A N 1.074 123.713 122.820 -0.303 0.000 1.892 204 A HA -0.184 4.137 4.320 0.002 0.000 0.218 204 A C 1.768 179.286 177.584 -0.109 0.000 1.188 204 A CA 2.132 54.072 52.037 -0.162 0.000 0.631 204 A CB -0.211 18.708 19.000 -0.135 0.000 0.822 204 A HN 0.936 nan 8.150 nan 0.000 0.447 205 E N -1.419 118.692 120.200 -0.149 0.000 2.502 205 E HA -0.131 4.220 4.350 0.002 0.000 0.194 205 E C 1.142 177.816 176.600 0.123 0.000 1.062 205 E CA 0.206 56.586 56.400 -0.033 0.000 0.867 205 E CB -0.312 29.366 29.700 -0.037 0.000 0.888 205 E HN 0.791 nan 8.360 nan 0.000 0.510 206 W N 1.332 122.603 121.300 -0.048 0.000 2.518 206 W HA 0.139 4.801 4.660 0.002 0.000 0.273 206 W C 0.647 177.132 176.519 -0.055 0.000 1.247 206 W CA -0.413 56.900 57.345 -0.053 0.000 1.288 206 W CB -0.401 29.020 29.460 -0.066 0.000 1.107 206 W HN -0.191 nan 8.180 nan 0.000 0.586 207 V N 2.030 122.038 119.914 0.156 0.000 2.427 207 V HA 0.334 4.455 4.120 0.002 0.000 0.268 207 V C 0.678 176.792 176.094 0.033 0.000 1.046 207 V CA -0.233 62.105 62.300 0.064 0.000 0.970 207 V CB -0.214 31.621 31.823 0.019 0.000 1.001 207 V HN 0.090 nan 8.190 nan 0.000 0.476 208 E N 3.389 123.597 120.200 0.013 0.000 2.351 208 E HA 0.590 4.941 4.350 0.002 0.000 0.255 208 E C 0.456 177.048 176.600 -0.013 0.000 1.188 208 E CA -0.047 56.352 56.400 -0.000 0.000 0.940 208 E CB 0.327 30.021 29.700 -0.011 0.000 1.094 208 E HN 1.020 nan 8.360 nan 0.000 0.474 209 E N -0.563 119.628 120.200 -0.014 0.000 2.376 209 E HA 0.444 4.795 4.350 0.002 0.000 0.266 209 E C 1.252 177.837 176.600 -0.025 0.000 1.009 209 E CA 0.328 56.718 56.400 -0.017 0.000 0.902 209 E CB -0.012 29.680 29.700 -0.014 0.000 0.972 209 E HN 2.252 nan 8.360 nan 0.000 0.439 210 G N 2.377 111.163 108.800 -0.024 0.000 2.175 210 G HA2 -0.220 3.741 3.960 0.002 0.000 0.244 210 G HA3 -0.220 3.741 3.960 0.002 0.000 0.244 210 G C 0.713 175.590 174.900 -0.039 0.000 0.982 210 G CA 0.384 45.467 45.100 -0.029 0.000 0.641 210 G HN 1.119 nan 8.290 nan 0.000 0.527 211 T N 0.517 115.048 114.554 -0.038 0.000 2.907 211 T HA 0.473 4.824 4.350 0.002 0.000 0.298 211 T C -0.042 174.657 174.700 -0.002 0.000 1.017 211 T CA 0.486 62.556 62.100 -0.051 0.000 1.118 211 T CB 1.453 70.287 68.868 -0.056 0.000 0.948 211 T HN 0.533 nan 8.240 nan 0.000 0.531 212 H N 1.560 120.567 119.070 -0.104 0.000 2.469 212 H HA 0.591 5.148 4.556 0.002 0.000 0.342 212 H C -1.164 174.137 175.328 -0.043 0.000 1.115 212 H CA -0.933 55.082 56.048 -0.055 0.000 1.204 212 H CB 0.491 30.227 29.762 -0.044 0.000 1.492 212 H HN 0.423 nan 8.280 nan 0.000 0.499 213 I N 4.513 124.666 120.570 -0.695 0.000 2.389 213 I HA 0.185 4.357 4.170 0.002 0.000 0.288 213 I C -0.506 175.330 176.117 -0.470 0.000 0.999 213 I CA -0.608 60.433 61.300 -0.431 0.000 1.129 213 I CB 1.369 39.236 38.000 -0.220 0.000 1.288 213 I HN 0.601 nan 8.210 nan 0.000 0.444 214 N N 5.550 124.151 118.700 -0.165 0.000 2.469 214 N HA 0.395 5.136 4.740 0.002 0.000 0.239 214 N C -0.266 175.252 175.510 0.013 0.000 1.053 214 N CA -0.222 52.877 53.050 0.082 0.000 0.937 214 N CB 1.481 40.118 38.487 0.249 0.000 1.163 214 N HN 0.657 nan 8.380 nan 0.000 0.509 215 A N 2.106 124.895 122.820 -0.052 0.000 2.666 215 A HA 0.499 4.820 4.320 0.002 0.000 0.312 215 A C 1.429 178.967 177.584 -0.076 0.000 1.471 215 A CA -0.456 51.541 52.037 -0.068 0.000 1.134 215 A CB -0.861 18.081 19.000 -0.096 0.000 1.129 215 A HN 0.612 nan 8.150 nan 0.000 0.539 216 I N 2.025 122.590 120.570 -0.008 0.000 3.081 216 I HA 0.251 4.423 4.170 0.002 0.000 0.274 216 I C 2.156 178.275 176.117 0.003 0.000 1.178 216 I CA 1.655 62.959 61.300 0.006 0.000 1.460 216 I CB -1.540 36.516 38.000 0.093 0.000 1.137 216 I HN 0.648 nan 8.210 nan 0.000 0.443 217 G N 1.300 110.108 108.800 0.013 0.000 2.586 217 G HA2 0.012 3.973 3.960 0.002 0.000 0.218 217 G HA3 0.012 3.973 3.960 0.002 0.000 0.218 217 G C 1.323 176.220 174.900 -0.005 0.000 1.216 217 G CA 1.011 46.120 45.100 0.015 0.000 0.786 217 G HN 1.534 nan 8.290 nan 0.000 0.583 218 A N 1.289 124.094 122.820 -0.025 0.000 2.561 218 A HA 0.374 4.695 4.320 0.002 0.000 0.251 218 A C 0.767 178.328 177.584 -0.038 0.000 1.062 218 A CA 0.975 52.989 52.037 -0.038 0.000 0.761 218 A CB 0.101 19.069 19.000 -0.054 0.000 0.986 218 A HN 0.572 nan 8.150 nan 0.000 0.510 219 D N 1.457 121.836 120.400 -0.035 0.000 2.582 219 D HA 0.395 5.036 4.640 0.002 0.000 0.246 219 D C 0.207 176.487 176.300 -0.034 0.000 1.334 219 D CA 0.596 54.584 54.000 -0.020 0.000 0.805 219 D CB -0.047 40.750 40.800 -0.004 0.000 1.087 219 D HN 0.949 nan 8.370 nan 0.000 0.499 220 G N 0.190 108.940 108.800 -0.083 0.000 2.368 220 G HA2 0.413 4.375 3.960 0.002 0.000 0.293 220 G HA3 0.413 4.375 3.960 0.002 0.000 0.293 220 G C -3.300 171.467 174.900 -0.221 0.000 1.467 220 G CA -1.019 43.988 45.100 -0.155 0.000 0.804 220 G HN -0.194 nan 8.290 nan 0.000 0.535 221 P HA 0.306 nan 4.420 nan 0.000 0.262 221 P C 1.144 178.347 177.300 -0.161 0.000 1.182 221 P CA 2.084 65.008 63.100 -0.292 0.000 0.761 221 P CB 0.963 32.485 31.700 -0.296 0.000 0.795 222 G N 2.194 110.919 108.800 -0.125 0.000 2.268 222 G HA2 -0.239 3.722 3.960 0.002 0.000 0.240 222 G HA3 -0.239 3.722 3.960 0.002 0.000 0.240 222 G C 0.204 175.061 174.900 -0.071 0.000 1.010 222 G CA -0.257 44.792 45.100 -0.085 0.000 0.618 222 G HN 0.529 nan 8.290 nan 0.000 0.516 223 K N 0.879 121.233 120.400 -0.078 0.000 2.295 223 K HA 0.469 4.791 4.320 0.002 0.000 0.270 223 K C 0.196 176.762 176.600 -0.057 0.000 1.011 223 K CA 0.297 56.549 56.287 -0.058 0.000 0.953 223 K CB 1.022 33.490 32.500 -0.053 0.000 0.956 223 K HN 0.514 nan 8.250 nan 0.000 0.477 224 Q N 1.549 121.323 119.800 -0.044 0.000 2.503 224 Q HA 0.077 4.419 4.340 0.002 0.000 0.268 224 Q C -1.043 174.937 176.000 -0.033 0.000 0.982 224 Q CA -0.160 55.617 55.803 -0.044 0.000 0.907 224 Q CB 1.457 30.166 28.738 -0.048 0.000 1.467 224 Q HN 0.636 nan 8.270 nan 0.000 0.394 225 E N 1.579 121.759 120.200 -0.035 0.000 2.444 225 E HA 0.311 4.663 4.350 0.002 0.000 0.209 225 E C -0.427 176.151 176.600 -0.036 0.000 0.806 225 E CA 0.113 56.499 56.400 -0.023 0.000 1.240 225 E CB 0.912 30.605 29.700 -0.012 0.000 1.238 225 E HN 0.449 nan 8.360 nan 0.000 0.591 226 L N 1.579 122.773 121.223 -0.048 0.000 2.343 226 L HA 0.353 4.694 4.340 0.002 0.000 0.275 226 L C -0.155 176.671 176.870 -0.074 0.000 1.056 226 L CA -1.049 53.755 54.840 -0.060 0.000 0.804 226 L CB 0.953 42.976 42.059 -0.059 0.000 1.203 226 L HN -0.024 nan 8.230 nan 0.000 0.440 227 D N 1.349 121.692 120.400 -0.096 0.000 2.450 227 D HA 0.080 4.721 4.640 0.002 0.000 0.247 227 D C 1.044 177.293 176.300 -0.084 0.000 1.162 227 D CA 0.228 54.163 54.000 -0.108 0.000 0.879 227 D CB 1.682 42.392 40.800 -0.150 0.000 1.163 227 D HN 0.468 nan 8.370 nan 0.000 0.472 228 V N 4.848 124.718 119.914 -0.074 0.000 2.764 228 V HA -0.241 3.881 4.120 0.002 0.000 0.261 228 V C 1.998 178.058 176.094 -0.057 0.000 1.108 228 V CA 1.940 64.204 62.300 -0.059 0.000 1.129 228 V CB -0.365 31.426 31.823 -0.053 0.000 0.701 228 V HN 0.550 nan 8.190 nan 0.000 0.495 229 E N -0.269 119.890 120.200 -0.067 0.000 2.285 229 E HA -0.021 4.331 4.350 0.002 0.000 0.194 229 E C 2.056 178.622 176.600 -0.057 0.000 0.997 229 E CA 0.940 57.302 56.400 -0.063 0.000 0.845 229 E CB 0.166 29.821 29.700 -0.076 0.000 0.782 229 E HN 0.889 nan 8.360 nan 0.000 0.491 230 I N 0.307 120.841 120.570 -0.061 0.000 2.277 230 I HA -0.221 3.950 4.170 0.002 0.000 0.243 230 I C 2.285 178.377 176.117 -0.041 0.000 1.094 230 I CA 0.568 61.838 61.300 -0.051 0.000 1.393 230 I CB -0.270 37.697 38.000 -0.055 0.000 1.078 230 I HN 0.018 nan 8.210 nan 0.000 0.417 231 L N 1.345 122.543 121.223 -0.042 0.000 2.081 231 L HA -0.272 4.069 4.340 0.002 0.000 0.212 231 L C 3.122 179.977 176.870 -0.025 0.000 1.080 231 L CA 1.975 56.796 54.840 -0.033 0.000 0.754 231 L CB -1.200 40.838 42.059 -0.035 0.000 0.893 231 L HN 0.274 nan 8.230 nan 0.000 0.433 232 K N 1.745 122.127 120.400 -0.029 0.000 2.097 232 K HA -0.174 4.147 4.320 0.002 0.000 0.206 232 K C 1.728 178.316 176.600 -0.019 0.000 1.049 232 K CA 1.926 58.199 56.287 -0.023 0.000 0.933 232 K CB -0.754 31.729 32.500 -0.028 0.000 0.717 232 K HN 0.673 nan 8.250 nan 0.000 0.442 233 K N -0.576 119.810 120.400 -0.023 0.000 2.832 233 K HA 0.637 4.958 4.320 0.002 0.000 0.211 233 K C -0.114 176.474 176.600 -0.020 0.000 1.112 233 K CA -0.031 56.244 56.287 -0.020 0.000 1.108 233 K CB 0.691 33.178 32.500 -0.022 0.000 0.899 233 K HN 0.249 nan 8.250 nan 0.000 0.464 234 A N 1.014 123.825 122.820 -0.017 0.000 2.454 234 A HA 0.464 4.785 4.320 0.002 0.000 0.302 234 A C -1.337 176.241 177.584 -0.009 0.000 1.079 234 A CA -0.954 51.074 52.037 -0.015 0.000 0.731 234 A CB 1.269 20.258 19.000 -0.018 0.000 1.299 234 A HN 0.300 nan 8.150 nan 0.000 0.413 235 K N 2.200 122.589 120.400 -0.017 0.000 2.278 235 K HA 0.410 4.731 4.320 0.002 0.000 0.289 235 K C -1.023 175.602 176.600 0.041 0.000 1.080 235 K CA 0.069 56.339 56.287 -0.029 0.000 0.934 235 K CB -0.282 32.148 32.500 -0.117 0.000 1.093 235 K HN 0.565 nan 8.250 nan 0.000 0.459 236 I N 4.797 125.413 120.570 0.077 0.000 2.331 236 I HA 0.219 4.390 4.170 0.002 0.000 0.292 236 I C -0.545 175.653 176.117 0.135 0.000 0.998 236 I CA -1.068 60.283 61.300 0.085 0.000 1.267 236 I CB 1.618 39.646 38.000 0.047 0.000 1.386 236 I HN 0.194 nan 8.210 nan 0.000 0.476 237 V N 6.655 126.659 119.914 0.150 0.000 2.588 237 V HA 0.451 4.572 4.120 0.002 0.000 0.304 237 V C -0.066 176.128 176.094 0.166 0.000 1.042 237 V CA -0.785 61.624 62.300 0.183 0.000 0.877 237 V CB 2.045 34.013 31.823 0.243 0.000 0.996 237 V HN 0.551 nan 8.190 nan 0.000 0.425 238 V N 0.109 120.080 119.914 0.096 0.000 2.732 238 V HA 0.610 4.731 4.120 0.002 0.000 0.310 238 V C 0.872 176.996 176.094 0.049 0.000 1.053 238 V CA -0.338 61.974 62.300 0.020 0.000 0.957 238 V CB 1.783 33.602 31.823 -0.007 0.000 1.018 238 V HN 0.693 nan 8.190 nan 0.000 0.452 239 D N 1.566 121.951 120.400 -0.026 0.000 2.103 239 D HA -0.106 4.535 4.640 0.002 0.000 0.190 239 D C 0.355 176.681 176.300 0.044 0.000 0.997 239 D CA 2.677 56.688 54.000 0.018 0.000 0.833 239 D CB 0.143 40.939 40.800 -0.006 0.000 0.961 239 D HN 1.028 nan 8.370 nan 0.000 0.447 240 D N -2.017 118.412 120.400 0.049 0.000 2.804 240 D HA 0.050 4.691 4.640 0.002 0.000 0.209 240 D C 0.299 176.635 176.300 0.059 0.000 1.314 240 D CA -0.501 53.553 54.000 0.091 0.000 0.894 240 D CB 0.550 41.420 40.800 0.116 0.000 1.615 240 D HN -0.058 nan 8.370 nan 0.000 0.571 241 L N 3.449 124.705 121.223 0.056 0.000 1.989 241 L HA -0.055 4.286 4.340 0.002 0.000 0.211 241 L C 1.850 178.745 176.870 0.042 0.000 1.071 241 L CA 1.937 56.799 54.840 0.036 0.000 0.749 241 L CB -0.424 41.651 42.059 0.026 0.000 0.890 241 L HN 0.566 nan 8.230 nan 0.000 0.431 242 E N -0.206 120.026 120.200 0.053 0.000 2.049 242 E HA -0.287 4.064 4.350 0.002 0.000 0.198 242 E C 2.221 178.866 176.600 0.075 0.000 1.007 242 E CA 1.866 58.299 56.400 0.055 0.000 0.809 242 E CB -0.364 29.366 29.700 0.051 0.000 0.749 242 E HN 0.685 nan 8.360 nan 0.000 0.450 243 Q N -0.407 119.441 119.800 0.079 0.000 2.172 243 Q HA 0.003 4.345 4.340 0.002 0.000 0.200 243 Q C 2.087 178.137 176.000 0.083 0.000 0.964 243 Q CA 1.061 56.926 55.803 0.102 0.000 0.855 243 Q CB -0.048 28.743 28.738 0.089 0.000 0.918 243 Q HN 0.225 nan 8.270 nan 0.000 0.444 244 A N 1.431 124.274 122.820 0.039 0.000 1.898 244 A HA -0.198 4.124 4.320 0.002 0.000 0.216 244 A C 1.960 179.549 177.584 0.009 0.000 1.181 244 A CA 1.400 53.437 52.037 -0.000 0.000 0.620 244 A CB -0.300 18.685 19.000 -0.026 0.000 0.819 244 A HN 0.138 nan 8.150 nan 0.000 0.442 245 K N -1.580 118.840 120.400 0.032 0.000 2.103 245 K HA -0.227 4.094 4.320 0.002 0.000 0.207 245 K C 2.022 178.653 176.600 0.051 0.000 1.048 245 K CA 1.827 58.133 56.287 0.033 0.000 0.930 245 K CB -0.221 32.304 32.500 0.041 0.000 0.716 245 K HN 0.757 nan 8.250 nan 0.000 0.444 246 H N -1.626 117.432 119.070 -0.019 0.000 2.306 246 H HA 0.064 4.621 4.556 0.002 0.000 0.307 246 H C 1.608 176.916 175.328 -0.033 0.000 1.061 246 H CA 2.063 58.094 56.048 -0.027 0.000 1.359 246 H CB 0.026 29.775 29.762 -0.023 0.000 1.407 246 H HN 0.170 nan 8.280 nan 0.000 0.517 247 G N -0.795 107.937 108.800 -0.113 0.000 2.759 247 G HA2 0.218 4.179 3.960 0.002 0.000 0.208 247 G HA3 0.218 4.179 3.960 0.002 0.000 0.208 247 G C 0.973 175.817 174.900 -0.093 0.000 1.076 247 G CA 0.275 45.269 45.100 -0.177 0.000 0.789 247 G HN 0.658 nan 8.290 nan 0.000 0.546 248 G N 0.319 109.085 108.800 -0.056 0.000 2.570 248 G HA2 0.301 4.262 3.960 0.002 0.000 0.276 248 G HA3 0.301 4.262 3.960 0.002 0.000 0.276 248 G C 0.821 175.675 174.900 -0.076 0.000 1.346 248 G CA 0.350 45.409 45.100 -0.069 0.000 1.034 248 G HN 0.105 nan 8.290 nan 0.000 0.512 249 E N -0.733 119.416 120.200 -0.085 0.000 2.160 249 E HA -0.185 4.166 4.350 0.002 0.000 0.195 249 E C 2.397 178.958 176.600 -0.065 0.000 0.991 249 E CA 1.596 57.950 56.400 -0.076 0.000 0.810 249 E CB -0.272 29.376 29.700 -0.087 0.000 0.742 249 E HN 0.526 nan 8.360 nan 0.000 0.466 250 I N -1.294 119.240 120.570 -0.059 0.000 2.928 250 I HA -0.027 4.144 4.170 0.002 0.000 0.266 250 I C 1.794 177.884 176.117 -0.044 0.000 1.234 250 I CA 1.100 62.373 61.300 -0.045 0.000 1.483 250 I CB -0.794 37.187 38.000 -0.033 0.000 1.097 250 I HN 0.054 nan 8.210 nan 0.000 0.455 251 N N 2.201 120.869 118.700 -0.053 0.000 2.132 251 N HA -0.200 4.541 4.740 0.002 0.000 0.191 251 N C 1.504 176.980 175.510 -0.058 0.000 1.015 251 N CA 2.064 55.078 53.050 -0.060 0.000 0.864 251 N CB -0.530 37.898 38.487 -0.098 0.000 1.006 251 N HN 0.269 nan 8.380 nan 0.000 0.430 252 V N 0.177 120.056 119.914 -0.058 0.000 2.407 252 V HA 0.033 4.154 4.120 0.002 0.000 0.245 252 V C 2.680 178.748 176.094 -0.043 0.000 1.041 252 V CA 1.528 63.796 62.300 -0.053 0.000 1.040 252 V CB -1.050 30.741 31.823 -0.054 0.000 0.671 252 V HN 0.592 nan 8.190 nan 0.000 0.455 253 A N 0.122 122.918 122.820 -0.041 0.000 1.933 253 A HA -0.063 4.258 4.320 0.002 0.000 0.218 253 A C 2.318 179.885 177.584 -0.028 0.000 1.175 253 A CA 2.159 54.175 52.037 -0.035 0.000 0.628 253 A CB -0.874 18.105 19.000 -0.035 0.000 0.814 253 A HN 0.562 nan 8.150 nan 0.000 0.444 254 V N -0.723 119.175 119.914 -0.026 0.000 2.261 254 V HA -0.221 3.900 4.120 0.002 0.000 0.246 254 V C 2.644 178.727 176.094 -0.018 0.000 1.047 254 V CA 3.142 65.431 62.300 -0.018 0.000 1.015 254 V CB -1.181 30.634 31.823 -0.013 0.000 0.642 254 V HN 0.432 nan 8.190 nan 0.000 0.446 255 S N 0.564 116.250 115.700 -0.024 0.000 2.368 255 S HA -0.119 4.352 4.470 0.002 0.000 0.225 255 S C 2.394 176.980 174.600 -0.022 0.000 1.030 255 S CA 1.977 60.163 58.200 -0.023 0.000 0.999 255 S CB -0.519 62.662 63.200 -0.031 0.000 0.844 255 S HN 0.958 nan 8.310 nan 0.000 0.459 256 K N 0.931 121.315 120.400 -0.026 0.000 2.504 256 K HA 0.355 4.676 4.320 0.002 0.000 0.195 256 K C 1.257 177.845 176.600 -0.021 0.000 1.036 256 K CA 0.855 57.127 56.287 -0.025 0.000 0.984 256 K CB -1.440 31.043 32.500 -0.029 0.000 0.788 256 K HN 0.853 nan 8.250 nan 0.000 0.488 257 G N -0.397 108.392 108.800 -0.019 0.000 2.272 257 G HA2 -0.175 3.787 3.960 0.002 0.000 0.280 257 G HA3 -0.175 3.787 3.960 0.002 0.000 0.280 257 G C 0.795 175.685 174.900 -0.017 0.000 1.067 257 G CA 0.329 45.420 45.100 -0.016 0.000 0.902 257 G HN 0.636 nan 8.290 nan 0.000 0.500 258 V N -0.639 119.264 119.914 -0.019 0.000 2.922 258 V HA 0.354 4.476 4.120 0.002 0.000 0.242 258 V C 1.222 177.305 176.094 -0.018 0.000 1.094 258 V CA 1.799 64.087 62.300 -0.021 0.000 1.106 258 V CB -0.010 31.797 31.823 -0.026 0.000 0.799 258 V HN 0.793 nan 8.190 nan 0.000 0.474 259 I N -1.798 118.762 120.570 -0.017 0.000 2.846 259 I HA 0.927 5.098 4.170 0.002 0.000 0.307 259 I C 0.045 176.157 176.117 -0.009 0.000 1.053 259 I CA -0.564 60.730 61.300 -0.011 0.000 1.050 259 I CB 1.539 39.532 38.000 -0.011 0.000 1.239 259 I HN -0.020 nan 8.210 nan 0.000 0.439 260 G N 1.950 110.748 108.800 -0.004 0.000 3.108 260 G HA2 0.505 4.466 3.960 0.002 0.000 0.268 260 G HA3 0.505 4.466 3.960 0.002 0.000 0.268 260 G C 0.323 175.224 174.900 0.001 0.000 1.361 260 G CA -0.546 44.553 45.100 -0.002 0.000 1.047 260 G HN 0.573 nan 8.290 nan 0.000 0.540 261 V N 1.007 120.923 119.914 0.002 0.000 2.282 261 V HA -0.184 3.937 4.120 0.002 0.000 0.249 261 V C 3.463 179.559 176.094 0.004 0.000 1.057 261 V CA 3.437 65.739 62.300 0.003 0.000 1.032 261 V CB -1.060 30.764 31.823 0.002 0.000 0.645 261 V HN 0.991 nan 8.190 nan 0.000 0.447 262 E N -0.674 119.528 120.200 0.004 0.000 2.236 262 E HA -0.385 3.967 4.350 0.002 0.000 0.205 262 E C 1.761 178.370 176.600 0.016 0.000 1.028 262 E CA 2.044 58.448 56.400 0.007 0.000 0.827 262 E CB -0.676 29.027 29.700 0.005 0.000 0.735 262 E HN 0.783 nan 8.360 nan 0.000 0.470 263 D N -0.852 119.558 120.400 0.017 0.000 2.305 263 D HA 0.075 4.717 4.640 0.002 0.000 0.206 263 D C 0.473 176.799 176.300 0.044 0.000 0.974 263 D CA 0.249 54.265 54.000 0.027 0.000 0.871 263 D CB 0.275 41.084 40.800 0.015 0.000 0.947 263 D HN 0.345 nan 8.370 nan 0.000 0.516 264 V N 1.883 121.819 119.914 0.036 0.000 2.585 264 V HA -0.075 4.046 4.120 0.002 0.000 0.296 264 V C 1.529 177.667 176.094 0.073 0.000 1.035 264 V CA 0.201 62.532 62.300 0.050 0.000 1.084 264 V CB 1.203 33.041 31.823 0.025 0.000 0.953 264 V HN 0.165 nan 8.190 nan 0.000 0.483 265 H N 3.912 122.992 119.070 0.016 0.000 2.343 265 H HA 0.416 4.973 4.556 0.002 0.000 0.303 265 H C 0.591 175.928 175.328 0.015 0.000 1.068 265 H CA 1.398 57.456 56.048 0.018 0.000 1.359 265 H CB 0.358 30.135 29.762 0.026 0.000 1.402 265 H HN 0.833 nan 8.280 nan 0.000 0.515 266 A N -0.776 122.007 122.820 -0.062 0.000 2.601 266 A HA 0.462 4.783 4.320 0.002 0.000 0.291 266 A C -0.472 177.103 177.584 -0.014 0.000 1.075 266 A CA -0.314 51.651 52.037 -0.119 0.000 0.671 266 A CB 0.246 19.153 19.000 -0.156 0.000 1.277 266 A HN 0.440 nan 8.150 nan 0.000 0.417 267 T N -0.755 113.778 114.554 -0.035 0.000 2.904 267 T HA 0.413 4.765 4.350 0.002 0.000 0.290 267 T C 1.157 175.819 174.700 -0.064 0.000 1.018 267 T CA 0.213 62.297 62.100 -0.026 0.000 1.075 267 T CB 0.586 69.441 68.868 -0.022 0.000 0.986 267 T HN 1.160 nan 8.240 nan 0.000 0.523 268 I N 2.902 123.398 120.570 -0.123 0.000 2.264 268 I HA 0.055 4.226 4.170 0.002 0.000 0.248 268 I C 2.410 178.362 176.117 -0.275 0.000 1.111 268 I CA 2.026 63.173 61.300 -0.254 0.000 1.382 268 I CB -1.132 36.577 38.000 -0.486 0.000 1.060 268 I HN 0.963 nan 8.210 nan 0.000 0.418 269 G N -0.196 108.466 108.800 -0.230 0.000 2.529 269 G HA2 -0.320 3.642 3.960 0.002 0.000 0.219 269 G HA3 -0.320 3.642 3.960 0.002 0.000 0.219 269 G C 1.543 176.406 174.900 -0.063 0.000 1.177 269 G CA 1.136 46.207 45.100 -0.048 0.000 0.773 269 G HN 0.540 nan 8.290 nan 0.000 0.573 270 E N -0.190 119.970 120.200 -0.067 0.000 2.085 270 E HA -0.097 4.255 4.350 0.002 0.000 0.194 270 E C 2.752 179.318 176.600 -0.057 0.000 0.994 270 E CA 1.042 57.406 56.400 -0.059 0.000 0.801 270 E CB -0.192 29.467 29.700 -0.068 0.000 0.743 270 E HN 0.319 nan 8.360 nan 0.000 0.453 271 V N 1.502 121.372 119.914 -0.074 0.000 2.295 271 V HA -0.268 3.853 4.120 0.002 0.000 0.246 271 V C 2.254 178.278 176.094 -0.116 0.000 1.049 271 V CA 1.663 63.933 62.300 -0.049 0.000 1.024 271 V CB -0.424 31.382 31.823 -0.029 0.000 0.648 271 V HN 0.262 nan 8.190 nan 0.000 0.447 272 I N 0.648 121.035 120.570 -0.306 0.000 2.286 272 I HA -0.212 3.959 4.170 0.002 0.000 0.248 272 I C 2.414 178.486 176.117 -0.074 0.000 1.115 272 I CA 1.609 62.674 61.300 -0.392 0.000 1.392 272 I CB -0.501 37.247 38.000 -0.419 0.000 1.065 272 I HN 0.283 nan 8.210 nan 0.000 0.418 273 A N 0.326 123.121 122.820 -0.042 0.000 2.238 273 A HA 0.285 4.606 4.320 0.002 0.000 0.208 273 A C 1.864 179.459 177.584 0.019 0.000 1.177 273 A CA 0.736 52.775 52.037 0.003 0.000 0.804 273 A CB -0.694 18.305 19.000 -0.001 0.000 0.823 273 A HN 0.583 nan 8.150 nan 0.000 0.482 274 G N -1.028 107.787 108.800 0.025 0.000 2.160 274 G HA2 -0.263 3.698 3.960 0.002 0.000 0.251 274 G HA3 -0.263 3.698 3.960 0.002 0.000 0.251 274 G C 0.635 175.548 174.900 0.022 0.000 1.008 274 G CA 0.556 45.681 45.100 0.041 0.000 0.724 274 G HN 0.463 nan 8.290 nan 0.000 0.514 275 L N -1.550 119.674 121.223 0.001 0.000 2.418 275 L HA 0.287 4.628 4.340 0.002 0.000 0.218 275 L C 1.381 178.238 176.870 -0.021 0.000 1.125 275 L CA 0.851 55.683 54.840 -0.013 0.000 0.835 275 L CB -0.061 41.980 42.059 -0.030 0.000 0.953 275 L HN 0.077 nan 8.230 nan 0.000 0.454 276 K N -0.414 119.977 120.400 -0.014 0.000 2.512 276 K HA 0.327 4.648 4.320 0.002 0.000 0.263 276 K C -1.365 175.285 176.600 0.084 0.000 0.966 276 K CA -0.785 55.490 56.287 -0.021 0.000 0.851 276 K CB 1.951 34.365 32.500 -0.144 0.000 1.395 276 K HN -0.275 nan 8.250 nan 0.000 0.440 277 D N 0.166 120.683 120.400 0.196 0.000 2.362 277 D HA 0.256 4.897 4.640 0.002 0.000 0.242 277 D C 0.923 177.370 176.300 0.244 0.000 1.132 277 D CA 0.309 54.438 54.000 0.215 0.000 0.907 277 D CB 0.765 41.680 40.800 0.192 0.000 1.195 277 D HN 0.585 nan 8.370 nan 0.000 0.429 278 G N 0.521 109.411 108.800 0.151 0.000 3.086 278 G HA2 0.082 4.043 3.960 0.002 0.000 0.159 278 G HA3 0.082 4.043 3.960 0.002 0.000 0.159 278 G C -0.119 174.815 174.900 0.057 0.000 1.654 278 G CA -0.450 44.729 45.100 0.132 0.000 1.078 278 G HN 0.447 nan 8.290 nan 0.000 0.558 279 R N 0.019 120.544 120.500 0.041 0.000 2.491 279 R HA 0.477 4.818 4.340 0.002 0.000 0.283 279 R C 1.067 177.366 176.300 -0.002 0.000 1.072 279 R CA 0.868 56.972 56.100 0.006 0.000 1.048 279 R CB 0.766 31.072 30.300 0.010 0.000 0.983 279 R HN 0.602 nan 8.270 nan 0.000 0.450 280 E N 2.577 122.765 120.200 -0.021 0.000 2.205 280 E HA 0.218 4.569 4.350 0.002 0.000 0.219 280 E C 0.689 177.283 176.600 -0.010 0.000 0.948 280 E CA 0.659 57.050 56.400 -0.014 0.000 0.993 280 E CB -0.928 28.757 29.700 -0.025 0.000 1.441 280 E HN 0.863 nan 8.360 nan 0.000 0.511 281 S N 0.035 115.726 115.700 -0.015 0.000 2.632 281 S HA 0.463 4.934 4.470 0.002 0.000 0.271 281 S C 1.320 175.913 174.600 -0.011 0.000 1.260 281 S CA 0.717 58.910 58.200 -0.011 0.000 1.010 281 S CB 0.063 63.257 63.200 -0.011 0.000 0.965 281 S HN 0.749 nan 8.310 nan 0.000 0.534 282 D N 0.409 120.803 120.400 -0.010 0.000 2.104 282 D HA 0.039 4.680 4.640 0.002 0.000 0.194 282 D C 2.012 178.303 176.300 -0.015 0.000 0.994 282 D CA 2.618 56.610 54.000 -0.013 0.000 0.830 282 D CB -1.372 39.420 40.800 -0.013 0.000 0.959 282 D HN 0.931 nan 8.370 nan 0.000 0.452 283 E N 1.095 121.287 120.200 -0.014 0.000 2.160 283 E HA -0.082 4.270 4.350 0.002 0.000 0.195 283 E C 1.329 177.920 176.600 -0.015 0.000 0.991 283 E CA 1.321 57.712 56.400 -0.014 0.000 0.810 283 E CB -1.010 28.682 29.700 -0.013 0.000 0.742 283 E HN 0.949 nan 8.360 nan 0.000 0.466 284 E N -1.194 118.996 120.200 -0.015 0.000 2.437 284 E HA 0.390 4.741 4.350 0.002 0.000 0.263 284 E C 0.232 176.827 176.600 -0.009 0.000 1.030 284 E CA 0.129 56.519 56.400 -0.016 0.000 0.934 284 E CB 0.665 30.349 29.700 -0.025 0.000 0.943 284 E HN 0.546 nan 8.360 nan 0.000 0.444 285 I N 1.795 122.359 120.570 -0.009 0.000 2.336 285 I HA 0.406 4.577 4.170 0.002 0.000 0.292 285 I C 0.510 176.632 176.117 0.009 0.000 0.991 285 I CA -0.426 60.872 61.300 -0.004 0.000 1.227 285 I CB 1.132 39.121 38.000 -0.018 0.000 1.366 285 I HN 0.735 nan 8.210 nan 0.000 0.466 286 T N 2.980 117.562 114.554 0.047 0.000 2.885 286 T HA 0.857 5.208 4.350 0.002 0.000 0.285 286 T C -0.608 174.095 174.700 0.004 0.000 1.019 286 T CA -0.410 61.748 62.100 0.096 0.000 1.010 286 T CB 1.501 70.523 68.868 0.258 0.000 1.022 286 T HN 0.688 nan 8.240 nan 0.000 0.466 287 I N 2.582 123.163 120.570 0.020 0.000 2.447 287 I HA 0.416 4.587 4.170 0.002 0.000 0.287 287 I C -1.144 175.037 176.117 0.107 0.000 1.023 287 I CA -0.970 60.298 61.300 -0.053 0.000 1.083 287 I CB 1.886 39.855 38.000 -0.050 0.000 1.245 287 I HN 0.667 nan 8.210 nan 0.000 0.434 288 F N 6.327 126.247 119.950 -0.049 0.000 2.391 288 F HA 0.398 4.926 4.527 0.002 0.000 0.359 288 F C -0.060 175.746 175.800 0.010 0.000 1.122 288 F CA -0.639 57.393 58.000 0.054 0.000 1.120 288 F CB 0.648 39.752 39.000 0.174 0.000 1.142 288 F HN 0.352 nan 8.300 nan 0.000 0.483 289 D N 4.537 124.634 120.400 -0.505 0.000 2.396 289 D HA 0.135 4.776 4.640 0.002 0.000 0.225 289 D C -0.689 175.133 176.300 -0.797 0.000 1.121 289 D CA 0.211 53.909 54.000 -0.504 0.000 0.853 289 D CB 1.119 41.779 40.800 -0.233 0.000 1.043 289 D HN 0.472 nan 8.370 nan 0.000 0.500 290 S N 2.453 117.713 115.700 -0.735 0.000 2.541 290 S HA 0.507 4.978 4.470 0.002 0.000 0.283 290 S C 0.645 175.130 174.600 -0.192 0.000 1.196 290 S CA -0.327 57.551 58.200 -0.537 0.000 1.062 290 S CB 1.363 64.375 63.200 -0.315 0.000 1.009 290 S HN 0.442 nan 8.310 nan 0.000 0.502 291 T N 2.372 116.880 114.554 -0.076 0.000 3.105 291 T HA 0.468 4.819 4.350 0.002 0.000 0.257 291 T C 0.410 175.135 174.700 0.041 0.000 0.949 291 T CA 0.407 62.503 62.100 -0.008 0.000 0.959 291 T CB 0.090 68.962 68.868 0.006 0.000 1.205 291 T HN 1.545 nan 8.240 nan 0.000 0.496 292 G N 1.703 110.553 108.800 0.083 0.000 3.409 292 G HA2 -0.032 3.929 3.960 0.002 0.000 0.686 292 G HA3 -0.032 3.929 3.960 0.002 0.000 0.686 292 G C -0.822 174.121 174.900 0.071 0.000 1.017 292 G CA -0.554 44.595 45.100 0.081 0.000 0.854 292 G HN 0.503 nan 8.290 nan 0.000 0.508 293 L N 2.029 123.299 121.223 0.078 0.000 2.346 293 L HA 0.898 5.239 4.340 0.002 0.000 0.274 293 L C 1.803 178.649 176.870 -0.039 0.000 1.007 293 L CA -0.102 54.749 54.840 0.018 0.000 0.818 293 L CB 0.577 42.660 42.059 0.040 0.000 1.284 293 L HN 1.908 nan 8.230 nan 0.000 0.424 294 A N 1.509 124.289 122.820 -0.066 0.000 2.019 294 A HA -0.114 4.207 4.320 0.002 0.000 0.219 294 A C 1.944 179.480 177.584 -0.079 0.000 1.164 294 A CA 1.932 53.932 52.037 -0.061 0.000 0.644 294 A CB -0.715 18.256 19.000 -0.049 0.000 0.805 294 A HN 0.999 nan 8.150 nan 0.000 0.449 295 I N -2.516 117.978 120.570 -0.126 0.000 2.286 295 I HA -0.322 3.849 4.170 0.002 0.000 0.248 295 I C 2.220 178.258 176.117 -0.133 0.000 1.115 295 I CA 2.034 63.255 61.300 -0.131 0.000 1.392 295 I CB -0.795 37.090 38.000 -0.192 0.000 1.065 295 I HN 0.287 nan 8.210 nan 0.000 0.418 296 Q N 1.450 121.154 119.800 -0.160 0.000 2.077 296 Q HA -0.228 4.113 4.340 0.002 0.000 0.206 296 Q C 1.967 177.898 176.000 -0.115 0.000 0.989 296 Q CA 2.352 58.045 55.803 -0.183 0.000 0.853 296 Q CB -0.242 28.395 28.738 -0.170 0.000 0.907 296 Q HN 0.647 nan 8.270 nan 0.000 0.418 297 D N -0.371 119.981 120.400 -0.080 0.000 2.097 297 D HA -0.125 4.516 4.640 0.002 0.000 0.197 297 D C 2.035 178.307 176.300 -0.047 0.000 0.984 297 D CA 1.152 55.119 54.000 -0.055 0.000 0.826 297 D CB -0.148 40.630 40.800 -0.036 0.000 0.973 297 D HN 0.095 nan 8.370 nan 0.000 0.460 298 V N 1.960 121.849 119.914 -0.042 0.000 2.261 298 V HA -0.232 3.889 4.120 0.002 0.000 0.246 298 V C 2.686 178.747 176.094 -0.056 0.000 1.047 298 V CA 1.805 64.087 62.300 -0.029 0.000 1.015 298 V CB -0.891 30.938 31.823 0.010 0.000 0.642 298 V HN 0.166 nan 8.190 nan 0.000 0.446 299 A N -0.449 122.336 122.820 -0.060 0.000 1.917 299 A HA -0.215 4.107 4.320 0.002 0.000 0.219 299 A C 2.400 179.941 177.584 -0.073 0.000 1.182 299 A CA 2.391 54.388 52.037 -0.067 0.000 0.633 299 A CB -0.756 18.193 19.000 -0.084 0.000 0.819 299 A HN 0.346 nan 8.150 nan 0.000 0.448 300 V N -0.698 119.175 119.914 -0.068 0.000 2.591 300 V HA -0.121 4.000 4.120 0.002 0.000 0.249 300 V C 2.963 179.037 176.094 -0.034 0.000 1.053 300 V CA 1.605 63.877 62.300 -0.046 0.000 1.068 300 V CB -0.738 31.058 31.823 -0.045 0.000 0.689 300 V HN 0.628 nan 8.190 nan 0.000 0.462 301 A N 1.265 124.057 122.820 -0.047 0.000 1.972 301 A HA -0.234 4.087 4.320 0.002 0.000 0.219 301 A C 2.144 179.672 177.584 -0.093 0.000 1.169 301 A CA 2.105 54.117 52.037 -0.043 0.000 0.635 301 A CB -0.378 18.594 19.000 -0.046 0.000 0.810 301 A HN 0.706 nan 8.150 nan 0.000 0.446 302 K N -0.240 120.030 120.400 -0.216 0.000 2.097 302 K HA -0.015 4.307 4.320 0.002 0.000 0.205 302 K C 1.363 177.873 176.600 -0.149 0.000 1.050 302 K CA 1.712 57.753 56.287 -0.410 0.000 0.938 302 K CB -0.974 31.069 32.500 -0.761 0.000 0.718 302 K HN 0.150 nan 8.250 nan 0.000 0.442 303 V N 1.140 121.008 119.914 -0.076 0.000 2.261 303 V HA -0.247 3.874 4.120 0.002 0.000 0.246 303 V C 2.394 178.494 176.094 0.010 0.000 1.047 303 V CA 1.727 64.015 62.300 -0.019 0.000 1.015 303 V CB -0.578 31.243 31.823 -0.004 0.000 0.642 303 V HN 0.230 nan 8.190 nan 0.000 0.446 304 V N -0.651 119.282 119.914 0.032 0.000 2.231 304 V HA -0.346 3.775 4.120 0.002 0.000 0.248 304 V C 2.249 178.391 176.094 0.080 0.000 1.054 304 V CA 2.746 65.083 62.300 0.062 0.000 1.015 304 V CB -0.948 30.924 31.823 0.082 0.000 0.638 304 V HN 0.611 nan 8.190 nan 0.000 0.444 305 Y N 1.336 121.612 120.300 -0.041 0.000 2.040 305 Y HA -0.328 4.223 4.550 0.002 0.000 0.275 305 Y C 2.605 178.504 175.900 -0.003 0.000 1.171 305 Y CA 2.326 60.411 58.100 -0.024 0.000 1.123 305 Y CB -0.627 37.792 38.460 -0.067 0.000 0.963 305 Y HN 0.383 nan 8.280 nan 0.000 0.493 306 E N -0.488 119.634 120.200 -0.131 0.000 2.118 306 E HA -0.230 4.121 4.350 0.002 0.000 0.195 306 E C 1.919 178.428 176.600 -0.152 0.000 0.992 306 E CA 1.163 57.442 56.400 -0.203 0.000 0.804 306 E CB -0.193 29.485 29.700 -0.036 0.000 0.741 306 E HN 0.499 nan 8.360 nan 0.000 0.458 307 N N 0.648 119.301 118.700 -0.079 0.000 2.106 307 N HA -0.119 4.622 4.740 0.002 0.000 0.188 307 N C 1.666 177.136 175.510 -0.067 0.000 1.029 307 N CA 1.294 54.313 53.050 -0.052 0.000 0.848 307 N CB -0.462 38.017 38.487 -0.014 0.000 1.007 307 N HN 0.143 nan 8.380 nan 0.000 0.423 308 A N 0.660 123.438 122.820 -0.070 0.000 1.917 308 A HA -0.137 4.184 4.320 0.002 0.000 0.219 308 A C 2.598 180.122 177.584 -0.099 0.000 1.182 308 A CA 1.391 53.394 52.037 -0.057 0.000 0.633 308 A CB -0.917 18.077 19.000 -0.009 0.000 0.819 308 A HN 0.185 nan 8.150 nan 0.000 0.448 309 L N -0.579 120.522 121.223 -0.204 0.000 2.017 309 L HA -0.136 4.206 4.340 0.002 0.000 0.208 309 L C 3.103 179.909 176.870 -0.106 0.000 1.073 309 L CA 2.198 56.924 54.840 -0.189 0.000 0.745 309 L CB -1.734 40.140 42.059 -0.308 0.000 0.894 309 L HN 0.850 nan 8.230 nan 0.000 0.432 310 S N 0.058 115.700 115.700 -0.095 0.000 2.359 310 S HA -0.285 4.186 4.470 0.002 0.000 0.222 310 S C 2.060 176.636 174.600 -0.040 0.000 1.038 310 S CA 2.505 60.672 58.200 -0.055 0.000 1.051 310 S CB -0.375 62.798 63.200 -0.044 0.000 0.944 310 S HN 0.639 nan 8.310 nan 0.000 0.433 311 K N 0.712 121.090 120.400 -0.037 0.000 2.458 311 K HA 0.311 4.632 4.320 0.002 0.000 0.194 311 K C 0.595 177.182 176.600 -0.022 0.000 1.024 311 K CA 0.467 56.740 56.287 -0.024 0.000 1.108 311 K CB -0.976 31.514 32.500 -0.018 0.000 0.846 311 K HN 0.613 nan 8.250 nan 0.000 0.518 312 N N 0.107 118.790 118.700 -0.027 0.000 2.696 312 N HA -0.119 4.623 4.740 0.002 0.000 0.256 312 N C -0.840 174.663 175.510 -0.011 0.000 1.031 312 N CA 0.954 53.992 53.050 -0.020 0.000 0.730 312 N CB -1.648 36.830 38.487 -0.015 0.000 0.894 312 N HN 0.301 nan 8.380 nan 0.000 0.544 313 V N -0.666 119.243 119.914 -0.009 0.000 2.715 313 V HA 0.955 5.077 4.120 0.002 0.000 0.310 313 V C 0.926 177.029 176.094 0.016 0.000 1.054 313 V CA 0.216 62.517 62.300 0.002 0.000 0.928 313 V CB 1.805 33.629 31.823 0.001 0.000 1.007 313 V HN 0.727 nan 8.190 nan 0.000 0.437 314 G N 2.019 110.830 108.800 0.019 0.000 2.497 314 G HA2 0.432 4.394 3.960 0.002 0.000 0.686 314 G HA3 0.432 4.394 3.960 0.002 0.000 0.686 314 G C -0.400 174.512 174.900 0.020 0.000 1.288 314 G CA -0.233 44.885 45.100 0.030 0.000 0.899 314 G HN 1.330 nan 8.290 nan 0.000 0.608 315 S N -0.362 115.349 115.700 0.018 0.000 2.585 315 S HA 0.824 5.295 4.470 0.002 0.000 0.277 315 S C 0.202 174.804 174.600 0.002 0.000 1.241 315 S CA 0.137 58.337 58.200 0.000 0.000 1.041 315 S CB 0.958 64.150 63.200 -0.013 0.000 0.987 315 S HN 1.212 nan 8.310 nan 0.000 0.512 316 K N 1.448 121.839 120.400 -0.014 0.000 2.213 316 K HA 0.656 4.978 4.320 0.002 0.000 0.270 316 K C -1.255 175.293 176.600 -0.086 0.000 1.002 316 K CA -0.442 55.834 56.287 -0.017 0.000 0.868 316 K CB 1.115 33.616 32.500 0.001 0.000 1.093 316 K HN 0.581 nan 8.250 nan 0.000 0.454 317 I N 2.003 122.481 120.570 -0.153 0.000 2.509 317 I HA 0.444 4.615 4.170 0.002 0.000 0.293 317 I C -0.069 175.824 176.117 -0.372 0.000 1.020 317 I CA -0.289 60.801 61.300 -0.350 0.000 1.088 317 I CB 1.872 39.501 38.000 -0.620 0.000 1.267 317 I HN 0.660 nan 8.210 nan 0.000 0.430 318 K N 5.968 126.162 120.400 -0.343 0.000 2.300 318 K HA 0.314 4.636 4.320 0.002 0.000 0.264 318 K C 0.088 176.465 176.600 -0.372 0.000 1.083 318 K CA -0.227 55.924 56.287 -0.226 0.000 0.958 318 K CB -0.635 31.812 32.500 -0.087 0.000 1.318 318 K HN 0.553 nan 8.250 nan 0.000 0.448 319 F N 0.735 120.392 119.950 -0.489 0.000 2.259 319 F HA 0.191 4.718 4.527 0.001 0.000 0.298 319 F C 0.336 175.681 175.800 -0.757 0.000 1.088 319 F CA 0.837 58.342 58.000 -0.826 0.000 1.358 319 F CB -0.100 38.079 39.000 -1.369 0.000 1.040 319 F HN 0.539 nan 8.300 nan 0.000 0.505 320 F N -1.608 118.457 119.950 0.190 0.000 2.618 320 F HA 0.596 5.124 4.527 0.002 0.000 0.332 320 F C 0.331 176.192 175.800 0.100 0.000 1.061 320 F CA -1.660 56.417 58.000 0.128 0.000 0.974 320 F CB 0.732 39.802 39.000 0.117 0.000 1.310 320 F HN -0.506 nan 8.300 nan 0.000 0.491 321 R N 0.000 120.674 120.500 0.290 0.000 2.786 321 R HA 0.000 4.341 4.340 0.002 0.000 0.208 321 R CA 0.000 56.204 56.100 0.174 0.000 0.921 321 R CB 0.000 30.367 30.300 0.112 0.000 0.687 321 R HN 0.000 nan 8.270 nan 0.000 0.535