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 1ypp_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTAKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASPKADA PIDKSIDKWF FI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.620 174.700 -0.134 0.000 1.109 1 T CA 0.000 62.022 62.100 -0.130 0.000 1.349 1 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 2 Y N 2.671 122.999 120.300 0.046 0.000 2.320 2 Y HA 0.629 5.156 4.550 -0.037 0.000 0.334 2 Y C 1.470 177.416 175.900 0.077 0.000 1.055 2 Y CA -0.461 57.672 58.100 0.055 0.000 1.143 2 Y CB 1.316 39.805 38.460 0.047 0.000 1.193 2 Y HN 0.803 nan 8.280 nan 0.000 0.477 3 T N -2.013 112.686 114.554 0.242 0.000 2.644 3 T HA 0.829 5.156 4.350 -0.038 0.000 0.253 3 T C -0.235 174.574 174.700 0.182 0.000 0.910 3 T CA -0.730 61.480 62.100 0.183 0.000 1.066 3 T CB 1.544 70.482 68.868 0.117 0.000 1.484 3 T HN 0.529 nan 8.240 nan 0.000 0.560 4 T N -1.359 113.283 114.554 0.147 0.000 2.933 4 T HA 0.631 4.958 4.350 -0.038 0.000 0.305 4 T C -1.117 173.643 174.700 0.101 0.000 1.092 4 T CA -0.941 61.240 62.100 0.136 0.000 1.008 4 T CB 1.908 70.875 68.868 0.164 0.000 1.102 4 T HN 0.803 nan 8.240 nan 0.000 0.469 5 R N 2.042 122.607 120.500 0.108 0.000 2.310 5 R HA 0.342 4.660 4.340 -0.038 0.000 0.316 5 R C -0.575 175.771 176.300 0.076 0.000 1.004 5 R CA -0.489 55.672 56.100 0.102 0.000 0.900 5 R CB 1.075 31.456 30.300 0.135 0.000 1.152 5 R HN 0.820 nan 8.270 nan 0.000 0.513 6 Q N 5.122 124.949 119.800 0.046 0.000 2.303 6 Q HA 0.313 4.630 4.340 -0.038 0.000 0.257 6 Q C -1.099 174.911 176.000 0.017 0.000 0.941 6 Q CA -0.459 55.342 55.803 -0.002 0.000 0.931 6 Q CB 1.085 29.860 28.738 0.061 0.000 1.215 6 Q HN 0.593 nan 8.270 nan 0.000 0.437 7 I N 4.512 125.058 120.570 -0.039 0.000 2.362 7 I HA 0.598 4.745 4.170 -0.038 0.000 0.289 7 I C 0.385 176.523 176.117 0.035 0.000 0.994 7 I CA 0.140 61.451 61.300 0.018 0.000 1.158 7 I CB 1.612 39.637 38.000 0.042 0.000 1.315 7 I HN 0.962 nan 8.210 nan 0.000 0.451 8 G N 4.575 113.434 108.800 0.098 0.000 2.610 8 G HA2 0.132 4.070 3.960 -0.038 0.000 0.304 8 G HA3 0.132 4.070 3.960 -0.038 0.000 0.304 8 G C -0.887 174.148 174.900 0.225 0.000 1.309 8 G CA -0.390 44.803 45.100 0.155 0.000 0.906 8 G HN 0.952 nan 8.290 nan 0.000 0.521 9 A N -0.051 122.884 122.820 0.191 0.000 2.276 9 A HA 0.749 5.047 4.320 -0.038 0.000 0.316 9 A C 0.562 178.164 177.584 0.031 0.000 1.229 9 A CA 0.504 52.615 52.037 0.124 0.000 0.851 9 A CB 0.889 19.929 19.000 0.068 0.000 1.165 9 A HN 1.169 nan 8.150 nan 0.000 0.513 10 K N 2.249 122.563 120.400 -0.144 0.000 2.559 10 K HA -0.062 4.236 4.320 -0.038 0.000 0.279 10 K C -0.013 176.390 176.600 -0.327 0.000 0.967 10 K CA 0.901 56.787 56.287 -0.668 0.000 1.000 10 K CB 0.018 32.256 32.500 -0.435 0.000 0.890 10 K HN 0.804 nan 8.250 nan 0.000 0.501 11 N N 0.568 119.052 118.700 -0.359 0.000 2.818 11 N HA -0.161 4.556 4.740 -0.038 0.000 0.250 11 N C -0.862 174.646 175.510 -0.003 0.000 1.108 11 N CA 1.500 54.495 53.050 -0.091 0.000 0.745 11 N CB -1.804 36.725 38.487 0.070 0.000 1.104 11 N HN 0.849 nan 8.380 nan 0.000 0.557 12 T N -3.698 110.849 114.554 -0.012 0.000 2.916 12 T HA 0.592 4.919 4.350 -0.038 0.000 0.292 12 T C 1.110 175.851 174.700 0.068 0.000 1.064 12 T CA -0.987 61.144 62.100 0.052 0.000 1.011 12 T CB 1.683 70.594 68.868 0.071 0.000 1.152 12 T HN -0.165 nan 8.240 nan 0.000 0.510 13 L N 0.451 121.713 121.223 0.065 0.000 2.291 13 L HA 0.177 4.494 4.340 -0.038 0.000 0.214 13 L C 2.392 179.306 176.870 0.072 0.000 1.120 13 L CA 1.592 56.467 54.840 0.057 0.000 0.799 13 L CB -1.266 40.821 42.059 0.046 0.000 0.925 13 L HN 0.938 nan 8.230 nan 0.000 0.446 14 E N -0.990 119.264 120.200 0.089 0.000 2.371 14 E HA -0.173 4.154 4.350 -0.038 0.000 0.194 14 E C 0.276 176.942 176.600 0.110 0.000 1.012 14 E CA -0.255 56.197 56.400 0.086 0.000 0.860 14 E CB 0.160 29.908 29.700 0.080 0.000 0.811 14 E HN 0.310 nan 8.360 nan 0.000 0.502 15 Y N 2.598 122.897 120.300 -0.003 0.000 2.650 15 Y HA -0.007 4.520 4.550 -0.037 0.000 0.331 15 Y C -0.697 175.178 175.900 -0.042 0.000 1.165 15 Y CA 0.267 58.360 58.100 -0.012 0.000 1.473 15 Y CB 0.256 38.707 38.460 -0.015 0.000 1.224 15 Y HN -0.236 nan 8.280 nan 0.000 0.533 16 K N 5.606 125.695 120.400 -0.518 0.000 2.422 16 K HA 0.654 4.951 4.320 -0.038 0.000 0.251 16 K C -1.740 174.450 176.600 -0.683 0.000 0.933 16 K CA -1.073 54.896 56.287 -0.531 0.000 0.798 16 K CB 2.491 34.784 32.500 -0.345 0.000 1.238 16 K HN 0.369 nan 8.250 nan 0.000 0.428 17 V N 2.958 122.494 119.914 -0.629 0.000 2.488 17 V HA 0.297 4.395 4.120 -0.038 0.000 0.293 17 V C -1.442 174.435 176.094 -0.361 0.000 1.027 17 V CA -0.884 61.172 62.300 -0.407 0.000 0.862 17 V CB 0.922 32.556 31.823 -0.314 0.000 1.008 17 V HN 0.600 nan 8.190 nan 0.000 0.428 18 Y N 4.233 124.485 120.300 -0.080 0.000 2.361 18 Y HA 0.576 5.103 4.550 -0.037 0.000 0.332 18 Y C 0.467 176.363 175.900 -0.007 0.000 1.101 18 Y CA -0.995 57.084 58.100 -0.036 0.000 1.137 18 Y CB 1.499 39.946 38.460 -0.022 0.000 1.207 18 Y HN 0.386 nan 8.280 nan 0.000 0.463 19 I N 2.877 123.547 120.570 0.167 0.000 2.396 19 I HA 0.242 4.390 4.170 -0.038 0.000 0.292 19 I C -0.056 176.159 176.117 0.163 0.000 0.999 19 I CA -0.606 60.765 61.300 0.118 0.000 1.310 19 I CB 1.088 39.103 38.000 0.026 0.000 1.404 19 I HN 0.613 nan 8.210 nan 0.000 0.496 20 E N 4.182 124.488 120.200 0.178 0.000 2.195 20 E HA 0.318 4.645 4.350 -0.038 0.000 0.271 20 E C -0.523 176.223 176.600 0.244 0.000 0.923 20 E CA -0.975 55.525 56.400 0.167 0.000 0.790 20 E CB 2.267 32.038 29.700 0.118 0.000 1.155 20 E HN 0.161 nan 8.360 nan 0.000 0.402 21 K N 2.905 123.413 120.400 0.180 0.000 2.389 21 K HA 0.088 4.386 4.320 -0.038 0.000 0.261 21 K C -1.061 175.548 176.600 0.014 0.000 1.014 21 K CA -0.294 56.056 56.287 0.104 0.000 0.920 21 K CB 0.149 32.710 32.500 0.101 0.000 1.149 21 K HN 0.538 nan 8.250 nan 0.000 0.444 22 D N 3.385 123.770 120.400 -0.025 0.000 2.740 22 D HA -0.217 4.400 4.640 -0.038 0.000 0.231 22 D C 0.609 176.913 176.300 0.006 0.000 1.194 22 D CA 1.670 55.657 54.000 -0.021 0.000 0.673 22 D CB -0.537 40.236 40.800 -0.044 0.000 0.995 22 D HN 1.022 nan 8.370 nan 0.000 0.411 23 G N -0.181 108.634 108.800 0.025 0.000 2.179 23 G HA2 -0.324 3.613 3.960 -0.038 0.000 0.260 23 G HA3 -0.324 3.613 3.960 -0.038 0.000 0.260 23 G C 0.134 175.047 174.900 0.021 0.000 0.977 23 G CA 0.580 45.695 45.100 0.024 0.000 0.641 23 G HN 0.335 nan 8.290 nan 0.000 0.533 24 K N 0.674 121.092 120.400 0.029 0.000 2.502 24 K HA 0.481 4.778 4.320 -0.038 0.000 0.254 24 K C -2.796 173.824 176.600 0.033 0.000 0.947 24 K CA -2.418 53.880 56.287 0.017 0.000 0.834 24 K CB 2.137 34.644 32.500 0.011 0.000 1.112 24 K HN -0.057 nan 8.250 nan 0.000 0.427 25 P HA -0.124 nan 4.420 nan 0.000 0.257 25 P C -0.032 177.289 177.300 0.034 0.000 1.162 25 P CA 0.096 63.196 63.100 0.001 0.000 0.762 25 P CB 0.321 31.933 31.700 -0.147 0.000 0.753 26 V N 1.103 121.077 119.914 0.099 0.000 3.103 26 V HA 0.637 4.734 4.120 -0.038 0.000 0.318 26 V C 0.035 176.214 176.094 0.140 0.000 1.114 26 V CA -1.031 61.339 62.300 0.117 0.000 1.020 26 V CB 2.157 34.075 31.823 0.159 0.000 1.085 26 V HN 0.392 nan 8.190 nan 0.000 0.446 27 S N 2.267 118.057 115.700 0.149 0.000 2.414 27 S HA 0.448 4.896 4.470 -0.038 0.000 0.290 27 S C 1.418 176.090 174.600 0.119 0.000 1.160 27 S CA 0.052 58.354 58.200 0.170 0.000 1.069 27 S CB 0.234 63.579 63.200 0.242 0.000 1.012 27 S HN 1.870 nan 8.310 nan 0.000 0.510 28 A N 5.562 128.428 122.820 0.076 0.000 2.084 28 A HA -0.054 4.244 4.320 -0.038 0.000 0.221 28 A C 1.591 179.181 177.584 0.011 0.000 1.161 28 A CA 1.339 53.377 52.037 0.002 0.000 0.653 28 A CB -0.626 18.350 19.000 -0.040 0.000 0.802 28 A HN 0.915 nan 8.150 nan 0.000 0.457 29 F N -1.304 118.523 119.950 -0.205 0.000 2.505 29 F HA 0.143 4.648 4.527 -0.037 0.000 0.289 29 F C 2.027 177.630 175.800 -0.329 0.000 1.101 29 F CA 1.143 58.938 58.000 -0.342 0.000 1.446 29 F CB -0.195 38.481 39.000 -0.540 0.000 1.123 29 F HN 0.357 nan 8.300 nan 0.000 0.564 30 H N -1.457 117.770 119.070 0.263 0.000 2.501 30 H HA 0.194 4.728 4.556 -0.037 0.000 0.281 30 H C 0.795 176.256 175.328 0.222 0.000 0.988 30 H CA 0.772 56.983 56.048 0.272 0.000 1.232 30 H CB -0.199 29.686 29.762 0.205 0.000 1.455 30 H HN 0.086 nan 8.280 nan 0.000 0.501 31 D N 0.798 121.368 120.400 0.283 0.000 2.319 31 D HA 0.149 4.766 4.640 -0.038 0.000 0.230 31 D C 0.095 176.497 176.300 0.170 0.000 1.094 31 D CA 0.274 54.408 54.000 0.224 0.000 0.856 31 D CB 0.425 41.345 40.800 0.199 0.000 0.915 31 D HN 0.277 nan 8.370 nan 0.000 0.517 32 I N 1.579 122.196 120.570 0.078 0.000 2.389 32 I HA 0.234 4.381 4.170 -0.038 0.000 0.288 32 I C -2.382 173.722 176.117 -0.022 0.000 0.999 32 I CA -2.432 58.864 61.300 -0.006 0.000 1.129 32 I CB 2.281 40.150 38.000 -0.218 0.000 1.288 32 I HN -0.366 nan 8.210 nan 0.000 0.444 33 P HA 0.070 nan 4.420 nan 0.000 0.267 33 P C 0.931 178.171 177.300 -0.099 0.000 1.205 33 P CA -0.127 62.977 63.100 0.006 0.000 0.765 33 P CB 0.955 32.706 31.700 0.085 0.000 0.828 34 L N 2.815 123.900 121.223 -0.231 0.000 1.990 34 L HA -0.175 4.143 4.340 -0.038 0.000 0.213 34 L C 0.324 176.962 176.870 -0.386 0.000 1.072 34 L CA 1.962 56.540 54.840 -0.437 0.000 0.755 34 L CB -0.216 41.358 42.059 -0.808 0.000 0.889 34 L HN 0.336 nan 8.230 nan 0.000 0.432 35 Y N -1.864 118.329 120.300 -0.178 0.000 2.323 35 Y HA 0.309 4.837 4.550 -0.037 0.000 0.331 35 Y C 0.793 176.609 175.900 -0.141 0.000 1.092 35 Y CA -0.112 57.857 58.100 -0.219 0.000 1.150 35 Y CB 1.523 39.838 38.460 -0.241 0.000 1.200 35 Y HN -0.017 nan 8.280 nan 0.000 0.472 36 A N 1.228 124.054 122.820 0.009 0.000 2.115 36 A HA 0.096 4.394 4.320 -0.038 0.000 0.211 36 A C 0.132 177.707 177.584 -0.015 0.000 1.169 36 A CA 0.767 52.812 52.037 0.013 0.000 0.787 36 A CB 0.294 19.299 19.000 0.008 0.000 0.858 36 A HN 0.658 nan 8.150 nan 0.000 0.474 37 D N -0.925 119.445 120.400 -0.050 0.000 2.445 37 D HA 0.127 4.744 4.640 -0.038 0.000 0.236 37 D C 0.464 176.663 176.300 -0.167 0.000 1.315 37 D CA -0.157 53.786 54.000 -0.095 0.000 0.924 37 D CB 0.893 41.639 40.800 -0.090 0.000 1.447 37 D HN 0.065 nan 8.370 nan 0.000 0.532 38 K N 1.828 122.081 120.400 -0.245 0.000 2.097 38 K HA -0.157 4.140 4.320 -0.038 0.000 0.206 38 K C 1.436 177.776 176.600 -0.434 0.000 1.049 38 K CA 1.514 57.451 56.287 -0.583 0.000 0.933 38 K CB 0.242 32.363 32.500 -0.631 0.000 0.717 38 K HN 0.062 nan 8.250 nan 0.000 0.442 39 E N 0.771 120.813 120.200 -0.263 0.000 2.058 39 E HA -0.142 4.186 4.350 -0.038 0.000 0.194 39 E C 1.503 178.009 176.600 -0.157 0.000 0.997 39 E CA 1.409 57.697 56.400 -0.186 0.000 0.801 39 E CB -0.253 29.370 29.700 -0.129 0.000 0.746 39 E HN 0.381 nan 8.360 nan 0.000 0.450 40 N N 0.219 118.828 118.700 -0.151 0.000 2.416 40 N HA -0.013 4.704 4.740 -0.038 0.000 0.177 40 N C -0.473 174.938 175.510 -0.165 0.000 1.036 40 N CA 0.569 53.542 53.050 -0.127 0.000 0.901 40 N CB -0.017 38.403 38.487 -0.112 0.000 0.976 40 N HN 0.190 nan 8.380 nan 0.000 0.444 41 N N -0.274 118.274 118.700 -0.253 0.000 2.858 41 N HA -0.138 4.579 4.740 -0.038 0.000 0.247 41 N C -1.331 173.798 175.510 -0.636 0.000 1.092 41 N CA 0.103 52.892 53.050 -0.435 0.000 0.675 41 N CB -1.269 37.080 38.487 -0.230 0.000 0.959 41 N HN 0.223 nan 8.380 nan 0.000 0.558 42 I N 1.372 121.662 120.570 -0.467 0.000 2.312 42 I HA 0.345 4.492 4.170 -0.038 0.000 0.290 42 I C 0.101 175.986 176.117 -0.387 0.000 1.008 42 I CA -0.517 60.593 61.300 -0.317 0.000 1.226 42 I CB 0.388 38.307 38.000 -0.135 0.000 1.371 42 I HN -0.011 nan 8.210 nan 0.000 0.468 43 F N 4.346 124.194 119.950 -0.170 0.000 2.403 43 F HA 0.372 4.876 4.527 -0.037 0.000 0.326 43 F C 0.696 176.380 175.800 -0.194 0.000 1.081 43 F CA -0.699 57.081 58.000 -0.367 0.000 1.041 43 F CB 0.555 39.071 39.000 -0.806 0.000 1.234 43 F HN 0.369 nan 8.300 nan 0.000 0.503 44 N N 2.141 120.833 118.700 -0.013 0.000 2.422 44 N HA 0.311 5.029 4.740 -0.038 0.000 0.266 44 N C -1.029 174.548 175.510 0.112 0.000 1.007 44 N CA -0.236 52.825 53.050 0.019 0.000 0.941 44 N CB 1.290 39.758 38.487 -0.032 0.000 1.115 44 N HN 0.570 nan 8.380 nan 0.000 0.492 45 M N 2.592 122.253 119.600 0.102 0.000 2.364 45 M HA 0.380 4.838 4.480 -0.038 0.000 0.334 45 M C -1.212 175.028 176.300 -0.101 0.000 1.107 45 M CA -0.886 54.452 55.300 0.065 0.000 0.988 45 M CB 1.433 34.022 32.600 -0.018 0.000 1.673 45 M HN 0.033 nan 8.290 nan 0.000 0.441 46 V N 5.328 125.150 119.914 -0.153 0.000 2.370 46 V HA 0.283 4.381 4.120 -0.038 0.000 0.279 46 V C -0.182 175.776 176.094 -0.226 0.000 1.029 46 V CA -0.747 61.436 62.300 -0.194 0.000 0.870 46 V CB 1.274 32.987 31.823 -0.183 0.000 0.984 46 V HN 0.624 nan 8.190 nan 0.000 0.451 47 V N 5.359 125.130 119.914 -0.238 0.000 2.455 47 V HA 0.201 4.298 4.120 -0.038 0.000 0.273 47 V C 0.869 176.850 176.094 -0.189 0.000 1.045 47 V CA 0.173 62.329 62.300 -0.240 0.000 0.976 47 V CB 1.104 32.763 31.823 -0.273 0.000 0.993 47 V HN 1.005 nan 8.190 nan 0.000 0.475 48 E N 3.941 124.043 120.200 -0.162 0.000 2.110 48 E HA 0.292 4.620 4.350 -0.038 0.000 0.193 48 E C -0.185 176.357 176.600 -0.098 0.000 0.950 48 E CA 0.393 56.728 56.400 -0.109 0.000 0.840 48 E CB 0.500 30.151 29.700 -0.083 0.000 0.809 48 E HN 0.587 nan 8.360 nan 0.000 0.465 49 I N 2.329 122.814 120.570 -0.142 0.000 2.418 49 I HA 0.270 4.417 4.170 -0.038 0.000 0.287 49 I C -2.523 173.499 176.117 -0.158 0.000 1.008 49 I CA -2.750 58.440 61.300 -0.183 0.000 1.104 49 I CB 1.918 39.636 38.000 -0.471 0.000 1.264 49 I HN -0.172 nan 8.210 nan 0.000 0.438 50 P HA 0.120 nan 4.420 nan 0.000 0.272 50 P C -0.516 176.724 177.300 -0.099 0.000 1.230 50 P CA -0.527 62.529 63.100 -0.074 0.000 0.788 50 P CB 0.542 32.240 31.700 -0.004 0.000 0.949 51 R N 2.077 122.464 120.500 -0.188 0.000 2.623 51 R HA -0.016 4.301 4.340 -0.038 0.000 0.271 51 R C -0.028 176.156 176.300 -0.194 0.000 1.043 51 R CA 0.193 56.073 56.100 -0.367 0.000 1.083 51 R CB -0.157 29.673 30.300 -0.783 0.000 0.974 51 R HN 0.536 nan 8.270 nan 0.000 0.436 52 W N 0.925 122.166 121.300 -0.099 0.000 4.141 52 W HA -0.242 4.396 4.660 -0.037 0.000 0.336 52 W C -0.093 176.252 176.519 -0.291 0.000 1.258 52 W CA 1.062 58.242 57.345 -0.274 0.000 0.747 52 W CB -2.837 26.445 29.460 -0.296 0.000 2.338 52 W HN 0.681 nan 8.180 nan 0.000 1.410 53 T N -2.943 111.668 114.554 0.096 0.000 2.938 53 T HA 0.693 5.021 4.350 -0.038 0.000 0.285 53 T C 0.780 175.615 174.700 0.224 0.000 1.028 53 T CA 0.061 62.232 62.100 0.118 0.000 1.005 53 T CB 2.204 71.133 68.868 0.102 0.000 1.157 53 T HN -0.079 nan 8.240 nan 0.000 0.550 54 N N -0.526 118.332 118.700 0.263 0.000 2.360 54 N HA 0.370 5.087 4.740 -0.038 0.000 0.211 54 N C 0.440 176.166 175.510 0.360 0.000 1.147 54 N CA -0.053 53.215 53.050 0.362 0.000 0.866 54 N CB 0.342 39.055 38.487 0.377 0.000 1.206 54 N HN 0.923 nan 8.380 nan 0.000 0.478 55 A N 1.310 124.268 122.820 0.230 0.000 2.567 55 A HA -0.013 4.285 4.320 -0.038 0.000 0.240 55 A C 0.452 177.985 177.584 -0.085 0.000 1.053 55 A CA 0.525 52.448 52.037 -0.190 0.000 0.755 55 A CB 0.130 18.994 19.000 -0.227 0.000 0.978 55 A HN -0.000 nan 8.150 nan 0.000 0.507 56 K N 3.895 124.222 120.400 -0.121 0.000 2.333 56 K HA 0.181 4.479 4.320 -0.038 0.000 0.241 56 K C -0.537 176.031 176.600 -0.053 0.000 1.193 56 K CA -0.235 56.047 56.287 -0.007 0.000 1.142 56 K CB -0.356 32.183 32.500 0.065 0.000 1.731 56 K HN 0.583 nan 8.250 nan 0.000 0.344 57 L N 2.049 123.234 121.223 -0.063 0.000 2.416 57 L HA 0.274 4.591 4.340 -0.038 0.000 0.272 57 L C 0.526 177.373 176.870 -0.039 0.000 1.161 57 L CA 0.636 55.456 54.840 -0.034 0.000 0.845 57 L CB 0.222 42.286 42.059 0.009 0.000 1.119 57 L HN 0.398 nan 8.230 nan 0.000 0.464 58 E N 2.163 122.341 120.200 -0.036 0.000 2.366 58 E HA 0.419 4.747 4.350 -0.038 0.000 0.278 58 E C -0.985 175.570 176.600 -0.075 0.000 0.923 58 E CA -0.836 55.537 56.400 -0.045 0.000 0.761 58 E CB 2.848 32.533 29.700 -0.025 0.000 1.231 58 E HN 0.384 nan 8.360 nan 0.000 0.443 59 I N 1.803 122.311 120.570 -0.103 0.000 2.436 59 I HA -0.005 4.142 4.170 -0.038 0.000 0.289 59 I C 0.490 176.541 176.117 -0.109 0.000 1.083 59 I CA 0.576 61.797 61.300 -0.131 0.000 1.372 59 I CB 0.801 38.689 38.000 -0.187 0.000 1.408 59 I HN 0.322 nan 8.210 nan 0.000 0.516 60 T N 6.924 121.432 114.554 -0.077 0.000 2.738 60 T HA 0.130 4.457 4.350 -0.038 0.000 0.294 60 T C 1.218 175.933 174.700 0.025 0.000 0.914 60 T CA -0.274 61.808 62.100 -0.030 0.000 1.052 60 T CB 0.192 69.042 68.868 -0.029 0.000 0.897 60 T HN 0.593 nan 8.240 nan 0.000 0.522 61 K N 3.103 123.536 120.400 0.056 0.000 2.074 61 K HA -0.134 4.163 4.320 -0.038 0.000 0.209 61 K C 1.249 177.956 176.600 0.178 0.000 1.048 61 K CA 1.679 58.068 56.287 0.171 0.000 0.926 61 K CB 0.126 32.741 32.500 0.192 0.000 0.713 61 K HN 0.621 nan 8.250 nan 0.000 0.444 62 E N 0.336 120.607 120.200 0.118 0.000 2.444 62 E HA 0.091 4.418 4.350 -0.038 0.000 0.191 62 E C -0.561 176.090 176.600 0.085 0.000 1.041 62 E CA 0.123 56.583 56.400 0.100 0.000 0.883 62 E CB 0.484 30.233 29.700 0.080 0.000 1.024 62 E HN 0.226 nan 8.360 nan 0.000 0.470 63 E N 0.199 120.452 120.200 0.088 0.000 2.212 63 E HA 0.293 4.621 4.350 -0.038 0.000 0.270 63 E C -0.535 176.137 176.600 0.120 0.000 0.956 63 E CA -0.610 55.842 56.400 0.086 0.000 0.825 63 E CB 1.515 31.253 29.700 0.063 0.000 1.167 63 E HN -0.110 nan 8.360 nan 0.000 0.400 64 T N 2.674 117.304 114.554 0.127 0.000 2.834 64 T HA 0.094 4.421 4.350 -0.038 0.000 0.298 64 T C 0.206 175.026 174.700 0.199 0.000 0.966 64 T CA -0.031 62.148 62.100 0.131 0.000 1.141 64 T CB 0.047 68.965 68.868 0.084 0.000 0.905 64 T HN 0.374 nan 8.240 nan 0.000 0.535 65 L N 3.585 124.922 121.223 0.190 0.000 4.351 65 L HA -0.201 4.116 4.340 -0.038 0.000 0.410 65 L C 0.577 177.598 176.870 0.252 0.000 1.150 65 L CA 0.286 55.264 54.840 0.229 0.000 0.961 65 L CB -2.633 39.549 42.059 0.204 0.000 2.130 65 L HN 0.914 nan 8.230 nan 0.000 0.787 66 N N -0.901 117.908 118.700 0.181 0.000 2.823 66 N HA -0.159 4.558 4.740 -0.038 0.000 0.287 66 N C -2.113 173.382 175.510 -0.025 0.000 1.007 66 N CA 0.562 53.669 53.050 0.094 0.000 0.840 66 N CB -0.414 38.151 38.487 0.130 0.000 0.944 66 N HN 0.487 nan 8.380 nan 0.000 0.590 67 P HA 0.024 nan 4.420 nan 0.000 0.271 67 P C 0.227 177.344 177.300 -0.306 0.000 1.233 67 P CA 0.103 62.907 63.100 -0.493 0.000 0.789 67 P CB 0.887 31.870 31.700 -1.194 0.000 0.951 68 I N 2.046 122.435 120.570 -0.302 0.000 2.342 68 I HA 0.300 4.448 4.170 -0.038 0.000 0.291 68 I C 0.778 176.781 176.117 -0.190 0.000 1.010 68 I CA -0.458 60.730 61.300 -0.187 0.000 1.308 68 I CB 0.257 38.176 38.000 -0.134 0.000 1.400 68 I HN 0.264 nan 8.210 nan 0.000 0.488 69 I N 2.799 123.305 120.570 -0.107 0.000 2.934 69 I HA 0.489 4.637 4.170 -0.038 0.000 0.306 69 I C -0.705 175.419 176.117 0.011 0.000 1.110 69 I CA -1.019 60.252 61.300 -0.049 0.000 1.019 69 I CB 1.909 39.872 38.000 -0.062 0.000 1.227 69 I HN 0.523 nan 8.210 nan 0.000 0.434 70 Q N 2.633 122.463 119.800 0.050 0.000 2.304 70 Q HA 0.107 4.424 4.340 -0.038 0.000 0.260 70 Q C -0.574 175.400 176.000 -0.044 0.000 0.965 70 Q CA -0.236 55.550 55.803 -0.028 0.000 0.898 70 Q CB 0.875 29.555 28.738 -0.096 0.000 1.196 70 Q HN 0.659 nan 8.270 nan 0.000 0.402 71 D N 1.707 122.077 120.400 -0.050 0.000 2.400 71 D HA 0.074 4.692 4.640 -0.038 0.000 0.238 71 D C -0.726 175.550 176.300 -0.040 0.000 1.157 71 D CA 0.472 54.454 54.000 -0.030 0.000 0.889 71 D CB 0.839 41.630 40.800 -0.014 0.000 1.199 71 D HN 0.602 nan 8.370 nan 0.000 0.436 72 T N -0.838 113.706 114.554 -0.015 0.000 2.893 72 T HA 0.795 5.122 4.350 -0.038 0.000 0.291 72 T C -0.867 173.836 174.700 0.005 0.000 1.028 72 T CA -0.995 61.103 62.100 -0.005 0.000 0.995 72 T CB 1.689 70.560 68.868 0.005 0.000 1.051 72 T HN 0.371 nan 8.240 nan 0.000 0.470 73 A N 2.227 125.055 122.820 0.014 0.000 2.353 73 A HA 0.730 5.027 4.320 -0.038 0.000 0.299 73 A C -0.007 177.587 177.584 0.018 0.000 1.089 73 A CA -1.068 50.976 52.037 0.012 0.000 0.736 73 A CB 0.505 19.509 19.000 0.007 0.000 1.195 73 A HN 1.008 nan 8.150 nan 0.000 0.447 74 K N 1.534 121.942 120.400 0.014 0.000 3.257 74 K HA -0.195 4.102 4.320 -0.038 0.000 0.270 74 K C 1.067 177.679 176.600 0.021 0.000 0.984 74 K CA 1.233 57.529 56.287 0.016 0.000 0.739 74 K CB -1.653 30.856 32.500 0.015 0.000 1.351 74 K HN 2.406 nan 8.250 nan 0.000 0.463 75 G N -0.690 108.123 108.800 0.022 0.000 2.212 75 G HA2 -0.388 3.549 3.960 -0.038 0.000 0.266 75 G HA3 -0.388 3.549 3.960 -0.038 0.000 0.266 75 G C 0.053 174.973 174.900 0.033 0.000 0.978 75 G CA 0.990 46.105 45.100 0.026 0.000 0.632 75 G HN 0.372 nan 8.290 nan 0.000 0.537 76 K N -0.139 120.284 120.400 0.038 0.000 2.203 76 K HA 0.628 4.925 4.320 -0.038 0.000 0.251 76 K C 0.721 177.352 176.600 0.052 0.000 0.944 76 K CA -1.028 55.292 56.287 0.055 0.000 0.829 76 K CB 1.481 34.023 32.500 0.070 0.000 1.125 76 K HN 0.105 nan 8.250 nan 0.000 0.430 77 L N 3.006 124.267 121.223 0.062 0.000 2.601 77 L HA -0.022 4.296 4.340 -0.038 0.000 0.277 77 L C 0.784 177.653 176.870 -0.001 0.000 1.219 77 L CA 0.553 55.392 54.840 -0.002 0.000 0.915 77 L CB -0.055 42.038 42.059 0.057 0.000 1.160 77 L HN 0.483 nan 8.230 nan 0.000 0.494 78 R N 3.618 124.060 120.500 -0.096 0.000 2.404 78 R HA 0.523 4.841 4.340 -0.038 0.000 0.291 78 R C -1.467 174.719 176.300 -0.190 0.000 1.025 78 R CA -0.377 55.701 56.100 -0.036 0.000 0.991 78 R CB 0.799 31.087 30.300 -0.020 0.000 1.053 78 R HN 0.323 nan 8.270 nan 0.000 0.479 79 F N 2.380 122.361 119.950 0.052 0.000 2.569 79 F HA 0.320 4.825 4.527 -0.037 0.000 0.312 79 F C -0.294 175.547 175.800 0.068 0.000 1.109 79 F CA -0.851 57.192 58.000 0.072 0.000 0.919 79 F CB 2.031 41.069 39.000 0.063 0.000 1.211 79 F HN 0.110 nan 8.300 nan 0.000 0.446 80 V N 3.682 123.769 119.914 0.289 0.000 2.686 80 V HA 0.461 4.559 4.120 -0.038 0.000 0.295 80 V C 0.093 176.260 176.094 0.122 0.000 1.057 80 V CA -0.809 61.585 62.300 0.156 0.000 1.012 80 V CB 1.183 33.104 31.823 0.164 0.000 1.006 80 V HN 0.510 nan 8.190 nan 0.000 0.477 81 R N 3.011 123.515 120.500 0.006 0.000 2.410 81 R HA 0.324 4.641 4.340 -0.038 0.000 0.288 81 R C -0.203 176.158 176.300 0.102 0.000 1.051 81 R CA -0.765 55.360 56.100 0.041 0.000 1.021 81 R CB 0.019 30.194 30.300 -0.208 0.000 1.032 81 R HN 0.616 nan 8.270 nan 0.000 0.481 82 N N 1.108 119.961 118.700 0.255 0.000 2.475 82 N HA 0.051 4.768 4.740 -0.038 0.000 0.267 82 N C -0.594 175.193 175.510 0.463 0.000 1.169 82 N CA 0.184 53.437 53.050 0.338 0.000 0.947 82 N CB 0.561 39.200 38.487 0.253 0.000 1.061 82 N HN 0.361 nan 8.380 nan 0.000 0.466 83 C N 3.355 122.861 119.300 0.344 0.000 2.316 83 C HA 0.282 4.720 4.460 -0.038 0.000 0.324 83 C C 0.478 175.537 174.990 0.116 0.000 1.226 83 C CA -1.122 58.012 59.018 0.194 0.000 1.450 83 C CB -0.981 26.756 27.740 -0.006 0.000 2.123 83 C HN 0.670 nan 8.230 nan 0.000 0.454 84 F N 6.363 126.000 119.950 -0.521 0.000 2.604 84 F HA 0.125 4.634 4.527 -0.030 0.000 0.390 84 F C -1.278 174.197 175.800 -0.541 0.000 1.053 84 F CA -0.601 56.839 58.000 -0.933 0.000 1.256 84 F CB 0.812 38.780 39.000 -1.719 0.000 0.996 84 F HN 0.485 nan 8.300 nan 0.000 0.564 85 P HA 0.032 nan 4.420 nan 0.000 0.261 85 P C -0.753 176.384 177.300 -0.271 0.000 1.352 85 P CA 0.334 62.674 63.100 -1.267 0.000 0.891 85 P CB -0.070 30.965 31.700 -1.109 0.000 1.383 86 H N 0.070 119.277 119.070 0.227 0.000 2.505 86 H HA 0.218 4.753 4.556 -0.035 0.000 0.351 86 H C -0.186 175.430 175.328 0.480 0.000 1.151 86 H CA 0.038 56.306 56.048 0.368 0.000 1.339 86 H CB 0.955 30.966 29.762 0.414 0.000 1.483 86 H HN 0.194 nan 8.280 nan 0.000 0.558 87 H N 0.543 119.839 119.070 0.377 0.000 2.866 87 H HA 0.335 4.869 4.556 -0.037 0.000 0.287 87 H C 0.625 176.146 175.328 0.323 0.000 1.106 87 H CA 0.030 56.169 56.048 0.152 0.000 1.396 87 H CB -0.068 29.618 29.762 -0.127 0.000 1.469 87 H HN 1.017 nan 8.280 nan 0.000 0.500 88 G N 3.042 112.026 108.800 0.307 0.000 2.547 88 G HA2 -0.364 3.573 3.960 -0.038 0.000 0.271 88 G HA3 -0.364 3.573 3.960 -0.038 0.000 0.271 88 G C -0.871 174.166 174.900 0.229 0.000 1.209 88 G CA 0.071 45.300 45.100 0.216 0.000 0.959 88 G HN 0.611 nan 8.290 nan 0.000 0.563 89 Y N 1.136 121.469 120.300 0.055 0.000 2.377 89 Y HA 0.414 4.943 4.550 -0.036 0.000 0.330 89 Y C 1.912 177.532 175.900 -0.466 0.000 1.108 89 Y CA 0.603 58.505 58.100 -0.331 0.000 1.308 89 Y CB 0.820 39.096 38.460 -0.307 0.000 1.216 89 Y HN 0.617 nan 8.280 nan 0.000 0.518 90 I N 0.126 120.257 120.570 -0.731 0.000 3.810 90 I HA 0.270 4.418 4.170 -0.038 0.000 0.322 90 I C -0.618 174.976 176.117 -0.872 0.000 1.288 90 I CA 0.192 61.065 61.300 -0.712 0.000 1.143 90 I CB -0.324 37.274 38.000 -0.669 0.000 1.012 90 I HN 0.538 nan 8.210 nan 0.000 0.423 91 H N -0.421 118.407 119.070 -0.403 0.000 2.980 91 H HA 0.451 4.985 4.556 -0.037 0.000 0.367 91 H C -0.737 174.439 175.328 -0.253 0.000 1.206 91 H CA -0.985 54.881 56.048 -0.303 0.000 1.126 91 H CB 0.815 30.464 29.762 -0.188 0.000 1.838 91 H HN 0.030 nan 8.280 nan 0.000 0.552 92 N N 1.401 120.039 118.700 -0.103 0.000 2.470 92 N HA 0.043 4.760 4.740 -0.038 0.000 0.268 92 N C -1.231 174.208 175.510 -0.119 0.000 1.136 92 N CA 0.149 53.113 53.050 -0.143 0.000 0.961 92 N CB 1.177 39.565 38.487 -0.166 0.000 1.067 92 N HN 0.423 nan 8.380 nan 0.000 0.468 93 Y N 1.024 121.153 120.300 -0.284 0.000 2.446 93 Y HA 0.620 5.148 4.550 -0.037 0.000 0.345 93 Y C 0.294 176.007 175.900 -0.312 0.000 0.984 93 Y CA -0.260 57.653 58.100 -0.312 0.000 1.058 93 Y CB 1.417 39.620 38.460 -0.428 0.000 1.220 93 Y HN 0.626 nan 8.280 nan 0.000 0.455 94 G N 1.781 110.118 108.800 -0.773 0.000 2.529 94 G HA2 0.675 4.612 3.960 -0.038 0.000 0.238 94 G HA3 0.675 4.612 3.960 -0.038 0.000 0.238 94 G C -1.904 172.644 174.900 -0.586 0.000 1.207 94 G CA -0.220 44.594 45.100 -0.477 0.000 0.928 94 G HN 1.170 nan 8.290 nan 0.000 0.495 95 A N -1.488 121.068 122.820 -0.440 0.000 2.588 95 A HA 0.754 5.051 4.320 -0.038 0.000 0.290 95 A C -2.056 175.328 177.584 -0.332 0.000 1.136 95 A CA -0.586 51.176 52.037 -0.457 0.000 0.681 95 A CB 1.087 19.895 19.000 -0.320 0.000 1.282 95 A HN 0.836 nan 8.150 nan 0.000 0.421 96 F N 1.718 121.502 119.950 -0.277 0.000 2.405 96 F HA 0.486 4.990 4.527 -0.037 0.000 0.355 96 F C -1.809 173.851 175.800 -0.234 0.000 1.121 96 F CA -2.640 55.194 58.000 -0.277 0.000 1.112 96 F CB 1.054 39.847 39.000 -0.346 0.000 1.126 96 F HN 0.244 nan 8.300 nan 0.000 0.481 97 P HA -0.009 nan 4.420 nan 0.000 0.271 97 P C -0.656 176.497 177.300 -0.245 0.000 1.233 97 P CA 0.063 63.104 63.100 -0.099 0.000 0.789 97 P CB 0.485 32.110 31.700 -0.125 0.000 0.951 98 Q N -2.699 116.801 119.800 -0.500 0.000 2.457 98 Q HA -0.162 4.155 4.340 -0.038 0.000 0.283 98 Q C -0.176 175.491 176.000 -0.556 0.000 1.234 98 Q CA 0.970 55.925 55.803 -1.414 0.000 0.877 98 Q CB -2.687 25.129 28.738 -1.536 0.000 1.250 98 Q HN 0.744 nan 8.270 nan 0.000 0.481 99 T N -3.378 111.159 114.554 -0.028 0.000 2.907 99 T HA 0.698 5.026 4.350 -0.038 0.000 0.292 99 T C -1.240 173.814 174.700 0.591 0.000 1.043 99 T CA -0.815 61.458 62.100 0.289 0.000 1.003 99 T CB 2.186 71.162 68.868 0.180 0.000 1.084 99 T HN 0.334 nan 8.240 nan 0.000 0.483 100 W N 1.406 122.927 121.300 0.367 0.000 3.211 100 W HA 0.444 5.082 4.660 -0.037 0.000 0.335 100 W C -1.269 175.427 176.519 0.296 0.000 1.113 100 W CA -0.773 56.804 57.345 0.385 0.000 1.235 100 W CB 1.665 31.397 29.460 0.453 0.000 1.365 100 W HN 0.686 nan 8.180 nan 0.000 0.476 101 E N 4.039 124.259 120.200 0.033 0.000 1.893 101 E HA 0.016 4.344 4.350 -0.038 0.000 0.269 101 E C -0.485 175.846 176.600 -0.448 0.000 1.129 101 E CA -0.153 56.218 56.400 -0.049 0.000 0.904 101 E CB 0.645 30.324 29.700 -0.036 0.000 1.077 101 E HN 0.289 nan 8.360 nan 0.000 0.407 102 D N 4.293 124.467 120.400 -0.378 0.000 2.451 102 D HA -0.042 4.576 4.640 -0.038 0.000 0.254 102 D C -1.305 174.785 176.300 -0.350 0.000 1.204 102 D CA -1.547 52.055 54.000 -0.663 0.000 0.896 102 D CB 1.052 41.657 40.800 -0.324 0.000 1.136 102 D HN 0.168 nan 8.370 nan 0.000 0.499 103 P HA -0.091 nan 4.420 nan 0.000 0.218 103 P C 0.724 177.971 177.300 -0.089 0.000 1.152 103 P CA 0.685 63.663 63.100 -0.203 0.000 0.826 103 P CB 0.366 32.004 31.700 -0.104 0.000 0.790 104 N N 0.017 118.669 118.700 -0.080 0.000 2.520 104 N HA 0.003 4.720 4.740 -0.038 0.000 0.185 104 N C 0.502 176.019 175.510 0.011 0.000 1.068 104 N CA 0.747 53.798 53.050 0.002 0.000 0.911 104 N CB 0.036 38.555 38.487 0.054 0.000 0.961 104 N HN 0.171 nan 8.380 nan 0.000 0.446 105 V N -1.216 118.709 119.914 0.018 0.000 2.876 105 V HA 0.285 4.382 4.120 -0.038 0.000 0.312 105 V C 0.066 176.258 176.094 0.163 0.000 1.085 105 V CA -1.112 61.229 62.300 0.070 0.000 0.945 105 V CB 2.142 33.991 31.823 0.044 0.000 1.017 105 V HN -0.196 nan 8.190 nan 0.000 0.428 106 S N 1.856 117.633 115.700 0.128 0.000 2.642 106 S HA 0.311 4.758 4.470 -0.038 0.000 0.309 106 S C 0.208 174.937 174.600 0.215 0.000 1.125 106 S CA -0.463 57.814 58.200 0.129 0.000 1.055 106 S CB -0.744 62.490 63.200 0.058 0.000 1.157 106 S HN 0.797 nan 8.310 nan 0.000 0.513 107 H N 5.060 124.156 119.070 0.043 0.000 3.070 107 H HA 0.036 4.569 4.556 -0.037 0.000 0.313 107 H C -1.363 174.030 175.328 0.109 0.000 0.997 107 H CA -1.510 54.605 56.048 0.111 0.000 1.438 107 H CB 0.510 30.398 29.762 0.210 0.000 1.455 107 H HN 0.526 nan 8.280 nan 0.000 0.575 108 P HA -0.161 nan 4.420 nan 0.000 0.225 108 P C 0.844 178.266 177.300 0.203 0.000 1.148 108 P CA 1.049 64.251 63.100 0.171 0.000 0.779 108 P CB 0.423 32.203 31.700 0.133 0.000 0.780 109 E N -0.184 120.202 120.200 0.310 0.000 2.060 109 E HA -0.054 4.273 4.350 -0.038 0.000 0.189 109 E C 1.978 178.652 176.600 0.123 0.000 0.974 109 E CA 1.893 58.523 56.400 0.383 0.000 0.808 109 E CB -0.865 29.309 29.700 0.789 0.000 0.768 109 E HN 0.392 nan 8.360 nan 0.000 0.453 110 T N -1.514 113.041 114.554 0.002 0.000 3.057 110 T HA 0.111 4.438 4.350 -0.038 0.000 0.254 110 T C 0.688 175.308 174.700 -0.135 0.000 1.094 110 T CA 0.180 62.145 62.100 -0.226 0.000 1.088 110 T CB 0.034 68.670 68.868 -0.387 0.000 0.934 110 T HN 0.028 nan 8.240 nan 0.000 0.497 111 K N 0.478 120.858 120.400 -0.034 0.000 3.117 111 K HA -0.056 4.241 4.320 -0.038 0.000 0.269 111 K C -0.151 176.422 176.600 -0.045 0.000 1.098 111 K CA 0.358 56.636 56.287 -0.015 0.000 0.785 111 K CB -2.082 30.410 32.500 -0.015 0.000 1.242 111 K HN 0.769 nan 8.250 nan 0.000 0.491 112 A N -0.442 122.335 122.820 -0.072 0.000 2.572 112 A HA 0.692 4.990 4.320 -0.038 0.000 0.295 112 A C -0.013 177.502 177.584 -0.115 0.000 1.072 112 A CA -0.428 51.550 52.037 -0.098 0.000 0.691 112 A CB 1.210 20.120 19.000 -0.150 0.000 1.291 112 A HN 0.529 nan 8.150 nan 0.000 0.404 113 V N 0.374 120.231 119.914 -0.094 0.000 3.287 113 V HA 0.614 4.711 4.120 -0.038 0.000 0.306 113 V C 0.876 176.833 176.094 -0.229 0.000 1.103 113 V CA 0.369 62.611 62.300 -0.097 0.000 1.159 113 V CB 0.292 32.081 31.823 -0.058 0.000 1.036 113 V HN 1.670 nan 8.190 nan 0.000 0.487 114 G N 1.367 110.010 108.800 -0.262 0.000 2.599 114 G HA2 0.285 4.222 3.960 -0.038 0.000 0.264 114 G HA3 0.285 4.222 3.960 -0.038 0.000 0.264 114 G C 0.386 175.155 174.900 -0.219 0.000 1.200 114 G CA 0.237 45.129 45.100 -0.346 0.000 0.896 114 G HN 1.135 nan 8.290 nan 0.000 0.536 115 D N -1.003 119.290 120.400 -0.178 0.000 2.336 115 D HA -0.038 4.580 4.640 -0.038 0.000 0.228 115 D C 0.660 176.921 176.300 -0.066 0.000 1.120 115 D CA -0.506 53.429 54.000 -0.109 0.000 0.839 115 D CB -0.464 40.284 40.800 -0.086 0.000 0.932 115 D HN 0.321 nan 8.370 nan 0.000 0.509 116 N N 0.959 119.587 118.700 -0.120 0.000 2.671 116 N HA -0.173 4.545 4.740 -0.038 0.000 0.261 116 N C -1.647 173.957 175.510 0.157 0.000 1.053 116 N CA 0.921 53.968 53.050 -0.005 0.000 0.732 116 N CB -0.897 37.674 38.487 0.140 0.000 0.887 116 N HN 0.417 nan 8.380 nan 0.000 0.546 117 D N -1.355 119.122 120.400 0.129 0.000 2.694 117 D HA 0.313 4.930 4.640 -0.038 0.000 0.260 117 D C -2.766 173.617 176.300 0.137 0.000 1.250 117 D CA -0.939 53.142 54.000 0.133 0.000 0.763 117 D CB 1.360 42.166 40.800 0.010 0.000 1.311 117 D HN -0.073 nan 8.370 nan 0.000 0.420 118 P HA 0.080 nan 4.420 nan 0.000 0.266 118 P C 0.145 177.437 177.300 -0.012 0.000 1.186 118 P CA 0.002 63.096 63.100 -0.009 0.000 0.767 118 P CB 0.588 32.142 31.700 -0.244 0.000 0.820 119 I N 2.232 122.816 120.570 0.024 0.000 2.836 119 I HA 0.013 4.160 4.170 -0.038 0.000 0.285 119 I C 0.146 176.134 176.117 -0.215 0.000 1.174 119 I CA 0.276 61.559 61.300 -0.028 0.000 1.405 119 I CB 0.415 38.430 38.000 0.024 0.000 1.385 119 I HN 0.238 nan 8.210 nan 0.000 0.594 120 D N 6.406 126.659 120.400 -0.246 0.000 2.168 120 D HA 0.368 4.985 4.640 -0.038 0.000 0.246 120 D C -0.830 175.108 176.300 -0.605 0.000 1.050 120 D CA -0.083 53.657 54.000 -0.434 0.000 0.857 120 D CB 2.085 42.704 40.800 -0.303 0.000 1.169 120 D HN 0.141 nan 8.370 nan 0.000 0.453 121 V N 2.597 122.010 119.914 -0.834 0.000 2.540 121 V HA 0.341 4.438 4.120 -0.038 0.000 0.302 121 V C 0.169 175.814 176.094 -0.748 0.000 1.035 121 V CA -0.898 60.910 62.300 -0.820 0.000 0.873 121 V CB 1.780 32.968 31.823 -1.058 0.000 0.992 121 V HN 0.326 nan 8.190 nan 0.000 0.428 122 L N 4.017 124.893 121.223 -0.578 0.000 2.255 122 L HA 0.518 4.835 4.340 -0.038 0.000 0.289 122 L C 0.328 176.955 176.870 -0.405 0.000 1.046 122 L CA -0.050 54.472 54.840 -0.529 0.000 0.816 122 L CB 0.871 42.494 42.059 -0.727 0.000 1.197 122 L HN 0.651 nan 8.230 nan 0.000 0.427 123 E N 5.175 125.193 120.200 -0.303 0.000 2.081 123 E HA 0.153 4.481 4.350 -0.038 0.000 0.276 123 E C 0.480 176.970 176.600 -0.184 0.000 0.950 123 E CA -0.404 55.859 56.400 -0.229 0.000 0.776 123 E CB 1.601 31.179 29.700 -0.203 0.000 1.094 123 E HN 0.719 nan 8.360 nan 0.000 0.402 124 I N 1.727 122.170 120.570 -0.213 0.000 3.810 124 I HA 0.339 4.487 4.170 -0.038 0.000 0.322 124 I C 0.816 176.787 176.117 -0.243 0.000 1.288 124 I CA -0.524 60.614 61.300 -0.270 0.000 1.143 124 I CB 0.048 37.764 38.000 -0.474 0.000 1.012 124 I HN 0.276 nan 8.210 nan 0.000 0.423 125 G N 2.140 110.863 108.800 -0.128 0.000 2.716 125 G HA2 -0.012 3.926 3.960 -0.038 0.000 0.251 125 G HA3 -0.012 3.926 3.960 -0.038 0.000 0.251 125 G C 0.757 175.654 174.900 -0.005 0.000 1.224 125 G CA 0.242 45.325 45.100 -0.027 0.000 0.891 125 G HN 0.678 nan 8.290 nan 0.000 0.561 126 E N -1.571 118.662 120.200 0.055 0.000 2.385 126 E HA 0.017 4.345 4.350 -0.038 0.000 0.194 126 E C 0.369 176.983 176.600 0.022 0.000 1.013 126 E CA 0.472 56.910 56.400 0.064 0.000 0.866 126 E CB 0.027 29.791 29.700 0.106 0.000 0.832 126 E HN 0.264 nan 8.360 nan 0.000 0.500 127 T N 1.793 116.352 114.554 0.008 0.000 2.882 127 T HA 0.401 4.728 4.350 -0.038 0.000 0.287 127 T C 0.234 174.914 174.700 -0.033 0.000 0.992 127 T CA -0.588 61.519 62.100 0.012 0.000 1.076 127 T CB 1.492 70.379 68.868 0.032 0.000 0.961 127 T HN 0.069 nan 8.240 nan 0.000 0.490 128 I N 2.598 123.157 120.570 -0.019 0.000 2.496 128 I HA 0.370 4.517 4.170 -0.038 0.000 0.285 128 I C 1.048 177.166 176.117 0.001 0.000 1.080 128 I CA -0.510 60.758 61.300 -0.054 0.000 1.404 128 I CB 0.691 38.691 38.000 -0.001 0.000 1.403 128 I HN 0.729 nan 8.210 nan 0.000 0.539 129 A N 6.831 129.628 122.820 -0.038 0.000 2.251 129 A HA 0.510 4.807 4.320 -0.038 0.000 0.278 129 A C -0.691 176.927 177.584 0.056 0.000 1.206 129 A CA 0.022 52.040 52.037 -0.031 0.000 0.822 129 A CB 0.363 19.277 19.000 -0.143 0.000 1.187 129 A HN 0.700 nan 8.150 nan 0.000 0.504 130 Y N -3.030 117.258 120.300 -0.019 0.000 2.602 130 Y HA 0.694 5.221 4.550 -0.038 0.000 0.342 130 Y C -0.076 175.821 175.900 -0.006 0.000 1.029 130 Y CA -0.988 57.111 58.100 -0.001 0.000 1.080 130 Y CB 0.470 38.940 38.460 0.016 0.000 1.284 130 Y HN 0.421 nan 8.280 nan 0.000 0.485 131 T N 2.103 116.764 114.554 0.178 0.000 2.851 131 T HA 0.424 4.751 4.350 -0.038 0.000 0.298 131 T C 0.947 175.686 174.700 0.065 0.000 0.977 131 T CA 1.016 63.160 62.100 0.073 0.000 1.126 131 T CB 0.239 69.191 68.868 0.139 0.000 0.916 131 T HN 1.503 nan 8.240 nan 0.000 0.529 132 G N 2.900 111.662 108.800 -0.063 0.000 2.136 132 G HA2 -0.238 3.699 3.960 -0.038 0.000 0.242 132 G HA3 -0.238 3.699 3.960 -0.038 0.000 0.242 132 G C 0.034 174.867 174.900 -0.112 0.000 0.989 132 G CA 0.312 45.377 45.100 -0.058 0.000 0.682 132 G HN 0.836 nan 8.290 nan 0.000 0.522 133 Q N 0.304 119.871 119.800 -0.389 0.000 2.267 133 Q HA 0.550 4.868 4.340 -0.038 0.000 0.255 133 Q C -0.095 175.707 176.000 -0.331 0.000 0.923 133 Q CA -0.643 54.782 55.803 -0.630 0.000 0.925 133 Q CB 1.316 29.105 28.738 -1.582 0.000 1.195 133 Q HN 0.263 nan 8.270 nan 0.000 0.417 134 V N 4.959 124.770 119.914 -0.173 0.000 2.407 134 V HA 0.336 4.434 4.120 -0.038 0.000 0.278 134 V C -0.249 175.803 176.094 -0.070 0.000 1.037 134 V CA -0.469 61.746 62.300 -0.142 0.000 0.900 134 V CB 0.867 32.577 31.823 -0.189 0.000 0.983 134 V HN 0.821 nan 8.190 nan 0.000 0.459 135 K N 3.572 123.928 120.400 -0.074 0.000 2.318 135 K HA 0.766 5.063 4.320 -0.038 0.000 0.249 135 K C -1.010 175.597 176.600 0.012 0.000 0.942 135 K CA -0.980 55.287 56.287 -0.034 0.000 0.808 135 K CB 2.079 34.536 32.500 -0.071 0.000 1.189 135 K HN 0.401 nan 8.250 nan 0.000 0.428 136 Q N 1.439 121.256 119.800 0.029 0.000 2.257 136 Q HA 0.409 4.727 4.340 -0.038 0.000 0.255 136 Q C -0.563 175.468 176.000 0.051 0.000 0.920 136 Q CA -0.630 55.200 55.803 0.044 0.000 0.927 136 Q CB 1.946 30.703 28.738 0.032 0.000 1.229 136 Q HN 0.589 nan 8.270 nan 0.000 0.433 137 V N -1.178 118.794 119.914 0.096 0.000 3.160 137 V HA 0.776 4.873 4.120 -0.038 0.000 0.310 137 V C -1.480 174.704 176.094 0.151 0.000 1.181 137 V CA -1.251 61.114 62.300 0.107 0.000 1.047 137 V CB 2.349 34.247 31.823 0.124 0.000 1.068 137 V HN 0.754 nan 8.190 nan 0.000 0.441 138 K N 1.988 122.465 120.400 0.129 0.000 2.323 138 K HA 0.863 5.160 4.320 -0.038 0.000 0.259 138 K C -0.251 176.455 176.600 0.177 0.000 0.947 138 K CA -0.212 56.169 56.287 0.157 0.000 0.819 138 K CB 2.054 34.601 32.500 0.078 0.000 1.109 138 K HN 1.315 nan 8.250 nan 0.000 0.429 139 A N 3.882 126.865 122.820 0.270 0.000 2.511 139 A HA 0.221 4.519 4.320 -0.038 0.000 0.242 139 A C 0.583 178.227 177.584 0.100 0.000 1.069 139 A CA -0.372 51.766 52.037 0.168 0.000 0.763 139 A CB -0.117 18.995 19.000 0.187 0.000 1.001 139 A HN 0.900 nan 8.150 nan 0.000 0.498 140 L N 1.635 122.886 121.223 0.046 0.000 2.749 140 L HA 0.457 4.774 4.340 -0.038 0.000 0.242 140 L C 1.033 177.920 176.870 0.028 0.000 1.103 140 L CA 0.508 55.373 54.840 0.040 0.000 0.906 140 L CB 0.122 42.198 42.059 0.029 0.000 1.228 140 L HN 0.923 nan 8.230 nan 0.000 0.517 141 G N 0.111 108.919 108.800 0.013 0.000 2.320 141 G HA2 0.476 4.413 3.960 -0.038 0.000 0.296 141 G HA3 0.476 4.413 3.960 -0.038 0.000 0.296 141 G C -2.209 172.693 174.900 0.003 0.000 1.306 141 G CA -0.395 44.710 45.100 0.008 0.000 0.836 141 G HN -0.136 nan 8.290 nan 0.000 0.517 142 I N -0.494 120.091 120.570 0.024 0.000 2.841 142 I HA 0.644 4.791 4.170 -0.038 0.000 0.298 142 I C -0.914 175.303 176.117 0.166 0.000 1.304 142 I CA -1.045 60.308 61.300 0.089 0.000 1.019 142 I CB 2.197 40.278 38.000 0.136 0.000 1.282 142 I HN 0.577 nan 8.210 nan 0.000 0.432 143 M N 5.719 125.457 119.600 0.229 0.000 2.383 143 M HA 0.555 5.012 4.480 -0.038 0.000 0.325 143 M C -0.360 176.177 176.300 0.396 0.000 1.092 143 M CA -0.727 54.747 55.300 0.289 0.000 0.961 143 M CB 2.017 34.725 32.600 0.181 0.000 1.672 143 M HN 0.610 nan 8.290 nan 0.000 0.438 144 A N 3.668 126.699 122.820 0.352 0.000 2.798 144 A HA 0.462 4.760 4.320 -0.038 0.000 0.316 144 A C -0.691 176.756 177.584 -0.229 0.000 1.506 144 A CA -0.477 51.435 52.037 -0.208 0.000 1.162 144 A CB -0.404 18.233 19.000 -0.605 0.000 1.138 144 A HN 0.743 nan 8.150 nan 0.000 0.532 145 L N 2.974 124.015 121.223 -0.305 0.000 2.360 145 L HA 0.387 4.705 4.340 -0.038 0.000 0.276 145 L C -0.405 176.152 176.870 -0.523 0.000 1.121 145 L CA 0.171 54.650 54.840 -0.601 0.000 0.845 145 L CB 0.576 42.319 42.059 -0.527 0.000 1.143 145 L HN 0.551 nan 8.230 nan 0.000 0.452 146 L N 5.307 126.225 121.223 -0.509 0.000 2.287 146 L HA 0.307 4.624 4.340 -0.038 0.000 0.280 146 L C -0.438 176.259 176.870 -0.287 0.000 1.055 146 L CA -0.372 54.248 54.840 -0.367 0.000 0.863 146 L CB 0.617 42.488 42.059 -0.314 0.000 1.245 146 L HN 0.559 nan 8.230 nan 0.000 0.432 147 D N 4.914 125.179 120.400 -0.225 0.000 2.468 147 D HA 0.119 4.736 4.640 -0.038 0.000 0.218 147 D C 0.240 176.477 176.300 -0.106 0.000 1.155 147 D CA 0.023 53.947 54.000 -0.125 0.000 0.924 147 D CB 0.292 41.065 40.800 -0.045 0.000 1.029 147 D HN 0.530 nan 8.370 nan 0.000 0.515 148 E N 1.866 122.001 120.200 -0.108 0.000 2.596 148 E HA -0.199 4.128 4.350 -0.038 0.000 0.272 148 E C 0.858 177.398 176.600 -0.099 0.000 1.039 148 E CA 0.381 56.724 56.400 -0.095 0.000 0.804 148 E CB -1.496 28.156 29.700 -0.080 0.000 1.373 148 E HN 0.808 nan 8.360 nan 0.000 0.404 149 G N -0.031 108.697 108.800 -0.120 0.000 2.179 149 G HA2 -0.356 3.582 3.960 -0.038 0.000 0.260 149 G HA3 -0.356 3.582 3.960 -0.038 0.000 0.260 149 G C 0.022 174.835 174.900 -0.146 0.000 0.977 149 G CA 0.775 45.800 45.100 -0.124 0.000 0.641 149 G HN 0.365 nan 8.290 nan 0.000 0.533 150 E N 0.780 120.884 120.200 -0.159 0.000 2.191 150 E HA 0.482 4.809 4.350 -0.038 0.000 0.278 150 E C -0.076 176.368 176.600 -0.260 0.000 0.972 150 E CA -0.377 55.913 56.400 -0.183 0.000 0.804 150 E CB 0.971 30.587 29.700 -0.140 0.000 1.110 150 E HN 0.079 nan 8.360 nan 0.000 0.394 151 T N 2.472 116.830 114.554 -0.327 0.000 2.817 151 T HA 0.050 4.377 4.350 -0.038 0.000 0.295 151 T C -0.453 174.016 174.700 -0.386 0.000 0.958 151 T CA 0.468 62.284 62.100 -0.473 0.000 1.157 151 T CB -0.005 68.492 68.868 -0.618 0.000 0.898 151 T HN 0.341 nan 8.240 nan 0.000 0.536 152 D N 3.340 123.485 120.400 -0.425 0.000 2.586 152 D HA 0.222 4.840 4.640 -0.038 0.000 0.254 152 D C -0.968 175.196 176.300 -0.226 0.000 1.248 152 D CA -0.559 53.294 54.000 -0.246 0.000 0.843 152 D CB 0.206 40.895 40.800 -0.185 0.000 1.332 152 D HN 0.455 nan 8.370 nan 0.000 0.523 153 W N 2.726 123.965 121.300 -0.102 0.000 2.193 153 W HA 0.241 4.879 4.660 -0.037 0.000 0.338 153 W C 0.806 177.239 176.519 -0.144 0.000 1.310 153 W CA -0.243 57.062 57.345 -0.066 0.000 1.243 153 W CB 0.706 30.170 29.460 0.006 0.000 1.165 153 W HN -0.101 nan 8.180 nan 0.000 0.566 154 K N 3.231 123.689 120.400 0.097 0.000 2.339 154 K HA 0.379 4.676 4.320 -0.038 0.000 0.264 154 K C -0.934 175.611 176.600 -0.091 0.000 0.986 154 K CA -0.932 55.282 56.287 -0.121 0.000 0.866 154 K CB 1.402 33.730 32.500 -0.286 0.000 1.103 154 K HN 0.205 nan 8.250 nan 0.000 0.441 155 V N 5.053 124.846 119.914 -0.202 0.000 2.461 155 V HA 0.275 4.372 4.120 -0.038 0.000 0.275 155 V C 0.528 176.466 176.094 -0.260 0.000 1.047 155 V CA -0.699 61.481 62.300 -0.201 0.000 0.955 155 V CB 0.699 32.362 31.823 -0.268 0.000 0.988 155 V HN 0.539 nan 8.190 nan 0.000 0.471 156 I N 5.084 125.549 120.570 -0.174 0.000 2.312 156 I HA 0.620 4.767 4.170 -0.038 0.000 0.291 156 I C 0.491 176.524 176.117 -0.139 0.000 1.031 156 I CA 0.647 61.834 61.300 -0.188 0.000 1.293 156 I CB 1.014 38.937 38.000 -0.128 0.000 1.403 156 I HN 0.764 nan 8.210 nan 0.000 0.484 157 A N 7.023 129.745 122.820 -0.163 0.000 2.564 157 A HA 0.908 5.205 4.320 -0.038 0.000 0.288 157 A C -1.330 176.195 177.584 -0.098 0.000 1.164 157 A CA -0.596 51.390 52.037 -0.084 0.000 0.712 157 A CB 1.717 20.687 19.000 -0.049 0.000 1.303 157 A HN 0.645 nan 8.150 nan 0.000 0.418 158 I N 0.117 120.662 120.570 -0.042 0.000 2.656 158 I HA 0.354 4.501 4.170 -0.038 0.000 0.292 158 I C -1.319 174.792 176.117 -0.010 0.000 1.144 158 I CA -0.552 60.721 61.300 -0.044 0.000 1.038 158 I CB 1.894 39.880 38.000 -0.024 0.000 1.244 158 I HN 0.721 nan 8.210 nan 0.000 0.420 159 D N 6.315 126.704 120.400 -0.019 0.000 2.450 159 D HA 0.055 4.673 4.640 -0.038 0.000 0.247 159 D C 1.314 177.620 176.300 0.009 0.000 1.162 159 D CA 0.186 54.183 54.000 -0.005 0.000 0.879 159 D CB 0.915 41.707 40.800 -0.013 0.000 1.163 159 D HN 0.511 nan 8.370 nan 0.000 0.472 160 I N 1.283 121.862 120.570 0.015 0.000 2.614 160 I HA -0.135 4.013 4.170 -0.038 0.000 0.258 160 I C 1.179 177.302 176.117 0.010 0.000 1.189 160 I CA 0.589 61.896 61.300 0.013 0.000 1.462 160 I CB -0.257 37.750 38.000 0.011 0.000 1.092 160 I HN 0.112 nan 8.210 nan 0.000 0.442 161 N N 1.130 119.838 118.700 0.013 0.000 2.461 161 N HA -0.028 4.690 4.740 -0.038 0.000 0.188 161 N C 0.016 175.535 175.510 0.014 0.000 1.134 161 N CA 0.443 53.501 53.050 0.014 0.000 0.878 161 N CB -0.427 38.072 38.487 0.020 0.000 0.972 161 N HN 0.531 nan 8.380 nan 0.000 0.456 162 D N 0.855 121.264 120.400 0.015 0.000 2.390 162 D HA 0.084 4.701 4.640 -0.038 0.000 0.249 162 D C -1.449 174.857 176.300 0.010 0.000 1.144 162 D CA -1.682 52.331 54.000 0.022 0.000 0.880 162 D CB 1.515 42.337 40.800 0.036 0.000 1.182 162 D HN -0.091 nan 8.370 nan 0.000 0.451 163 P HA -0.160 nan 4.420 nan 0.000 0.218 163 P C 0.849 178.123 177.300 -0.044 0.000 1.147 163 P CA 1.092 64.184 63.100 -0.012 0.000 0.827 163 P CB 0.164 31.860 31.700 -0.007 0.000 0.778 164 L N -2.697 118.494 121.223 -0.052 0.000 2.607 164 L HA 0.207 4.524 4.340 -0.038 0.000 0.228 164 L C 2.168 178.976 176.870 -0.103 0.000 1.123 164 L CA 0.094 54.848 54.840 -0.143 0.000 0.890 164 L CB -0.552 41.392 42.059 -0.193 0.000 1.103 164 L HN -0.077 nan 8.230 nan 0.000 0.468 165 A N 1.804 124.604 122.820 -0.035 0.000 1.881 165 A HA -0.212 4.086 4.320 -0.038 0.000 0.219 165 A C -0.226 177.340 177.584 -0.030 0.000 1.215 165 A CA 2.147 54.175 52.037 -0.015 0.000 0.648 165 A CB -1.961 17.038 19.000 -0.001 0.000 0.832 165 A HN 0.268 nan 8.150 nan 0.000 0.455 166 P HA -0.150 nan 4.420 nan 0.000 0.217 166 P C 1.009 178.284 177.300 -0.043 0.000 1.148 166 P CA 1.813 64.893 63.100 -0.034 0.000 0.828 166 P CB -0.096 31.585 31.700 -0.032 0.000 0.783 167 K N -1.530 118.808 120.400 -0.103 0.000 2.426 167 K HA 0.133 4.431 4.320 -0.038 0.000 0.193 167 K C 0.457 177.020 176.600 -0.061 0.000 1.028 167 K CA 0.112 56.323 56.287 -0.126 0.000 1.047 167 K CB -0.046 32.254 32.500 -0.334 0.000 0.821 167 K HN 0.127 nan 8.250 nan 0.000 0.513 168 L N 0.861 122.063 121.223 -0.035 0.000 2.280 168 L HA 0.271 4.588 4.340 -0.038 0.000 0.287 168 L C -0.032 176.878 176.870 0.066 0.000 1.023 168 L CA -0.241 54.639 54.840 0.068 0.000 0.819 168 L CB 1.506 43.619 42.059 0.090 0.000 1.212 168 L HN 0.065 nan 8.230 nan 0.000 0.420 169 N N 0.200 118.949 118.700 0.082 0.000 2.129 169 N HA 0.129 4.847 4.740 -0.038 0.000 0.222 169 N C -0.851 174.697 175.510 0.063 0.000 1.303 169 N CA -0.185 52.902 53.050 0.061 0.000 0.897 169 N CB 0.967 39.484 38.487 0.049 0.000 1.093 169 N HN 0.444 nan 8.380 nan 0.000 0.501 170 D N -0.823 119.621 120.400 0.073 0.000 2.599 170 D HA 0.186 4.804 4.640 -0.038 0.000 0.252 170 D C 0.474 176.815 176.300 0.067 0.000 1.232 170 D CA -0.667 53.369 54.000 0.060 0.000 0.819 170 D CB 1.595 42.425 40.800 0.049 0.000 1.401 170 D HN -0.214 nan 8.370 nan 0.000 0.429 171 I N 1.748 122.347 120.570 0.048 0.000 2.185 171 I HA -0.247 3.901 4.170 -0.038 0.000 0.246 171 I C 1.911 178.063 176.117 0.058 0.000 1.088 171 I CA 1.844 63.169 61.300 0.042 0.000 1.347 171 I CB -0.308 37.701 38.000 0.015 0.000 1.041 171 I HN 0.479 nan 8.210 nan 0.000 0.415 172 E N -0.654 119.578 120.200 0.052 0.000 2.401 172 E HA -0.220 4.108 4.350 -0.038 0.000 0.199 172 E C 1.099 177.744 176.600 0.076 0.000 1.023 172 E CA 1.184 57.614 56.400 0.050 0.000 0.859 172 E CB -0.492 29.228 29.700 0.033 0.000 0.780 172 E HN 0.559 nan 8.360 nan 0.000 0.523 173 D N 0.845 121.322 120.400 0.128 0.000 2.323 173 D HA -0.008 4.609 4.640 -0.038 0.000 0.209 173 D C 2.020 178.512 176.300 0.319 0.000 0.973 173 D CA 0.222 54.357 54.000 0.224 0.000 0.874 173 D CB 0.251 41.230 40.800 0.299 0.000 0.930 173 D HN 0.038 nan 8.370 nan 0.000 0.521 174 V N 0.878 120.939 119.914 0.244 0.000 2.358 174 V HA -0.197 3.900 4.120 -0.038 0.000 0.246 174 V C 2.306 178.584 176.094 0.307 0.000 1.047 174 V CA 1.481 63.963 62.300 0.303 0.000 1.035 174 V CB -0.231 31.672 31.823 0.134 0.000 0.658 174 V HN 0.058 nan 8.190 nan 0.000 0.452 175 E N 0.244 120.540 120.200 0.160 0.000 2.358 175 E HA -0.150 4.178 4.350 -0.038 0.000 0.195 175 E C 2.116 178.731 176.600 0.025 0.000 1.010 175 E CA 0.868 57.328 56.400 0.099 0.000 0.856 175 E CB -0.143 29.588 29.700 0.052 0.000 0.795 175 E HN 0.600 nan 8.360 nan 0.000 0.504 176 K N -1.161 119.214 120.400 -0.043 0.000 2.242 176 K HA -0.053 4.245 4.320 -0.038 0.000 0.200 176 K C 0.724 177.036 176.600 -0.480 0.000 1.050 176 K CA 0.697 56.813 56.287 -0.285 0.000 0.981 176 K CB 0.075 32.350 32.500 -0.375 0.000 0.795 176 K HN 0.166 nan 8.250 nan 0.000 0.477 177 Y N -1.295 118.984 120.300 -0.035 0.000 2.462 177 Y HA 0.246 4.773 4.550 -0.038 0.000 0.253 177 Y C 0.000 175.619 175.900 -0.468 0.000 1.095 177 Y CA -0.285 57.658 58.100 -0.260 0.000 1.283 177 Y CB 0.777 39.004 38.460 -0.389 0.000 1.138 177 Y HN -0.107 nan 8.280 nan 0.000 0.522 178 F N 1.516 121.548 119.950 0.136 0.000 2.566 178 F HA 0.371 4.875 4.527 -0.039 0.000 0.347 178 F C -2.565 173.276 175.800 0.068 0.000 1.515 178 F CA -2.897 55.165 58.000 0.103 0.000 1.103 178 F CB 0.422 39.484 39.000 0.105 0.000 1.385 178 F HN -0.213 nan 8.300 nan 0.000 0.560 179 P HA 0.092 nan 4.420 nan 0.000 0.264 179 P C 1.019 178.388 177.300 0.116 0.000 1.183 179 P CA 1.359 64.519 63.100 0.099 0.000 0.763 179 P CB 1.104 32.828 31.700 0.041 0.000 0.807 180 G N 2.262 111.122 108.800 0.101 0.000 2.205 180 G HA2 -0.342 3.595 3.960 -0.038 0.000 0.261 180 G HA3 -0.342 3.595 3.960 -0.038 0.000 0.261 180 G C 0.632 175.601 174.900 0.115 0.000 0.980 180 G CA 0.314 45.472 45.100 0.097 0.000 0.632 180 G HN 0.558 nan 8.290 nan 0.000 0.533 181 L N -0.222 121.084 121.223 0.139 0.000 2.201 181 L HA 0.333 4.650 4.340 -0.038 0.000 0.212 181 L C 2.400 179.332 176.870 0.104 0.000 1.105 181 L CA 2.066 56.982 54.840 0.126 0.000 0.775 181 L CB -0.239 41.898 42.059 0.129 0.000 0.913 181 L HN 0.270 nan 8.230 nan 0.000 0.440 182 L N -0.826 120.449 121.223 0.087 0.000 2.270 182 L HA 0.022 4.340 4.340 -0.038 0.000 0.210 182 L C 2.584 179.477 176.870 0.039 0.000 1.104 182 L CA 1.243 56.115 54.840 0.054 0.000 0.804 182 L CB -0.763 41.316 42.059 0.034 0.000 0.937 182 L HN 0.269 nan 8.230 nan 0.000 0.450 183 R N -0.807 119.725 120.500 0.053 0.000 2.127 183 R HA 0.018 4.335 4.340 -0.038 0.000 0.217 183 R C 1.997 178.352 176.300 0.092 0.000 1.074 183 R CA 0.966 57.094 56.100 0.048 0.000 0.991 183 R CB 0.076 30.409 30.300 0.054 0.000 0.895 183 R HN 0.299 nan 8.270 nan 0.000 0.450 184 A N -0.195 122.699 122.820 0.123 0.000 2.066 184 A HA -0.054 4.244 4.320 -0.038 0.000 0.218 184 A C 1.918 179.575 177.584 0.121 0.000 1.157 184 A CA 1.458 53.595 52.037 0.166 0.000 0.670 184 A CB -0.312 18.808 19.000 0.200 0.000 0.804 184 A HN 0.309 nan 8.150 nan 0.000 0.453 185 T N -0.103 114.541 114.554 0.150 0.000 2.896 185 T HA -0.092 4.236 4.350 -0.038 0.000 0.263 185 T C 2.006 176.924 174.700 0.362 0.000 1.050 185 T CA 0.997 63.272 62.100 0.291 0.000 1.140 185 T CB -0.324 68.736 68.868 0.320 0.000 0.877 185 T HN 0.629 nan 8.240 nan 0.000 0.457 186 N N 1.210 119.985 118.700 0.125 0.000 2.058 186 N HA -0.166 4.551 4.740 -0.038 0.000 0.191 186 N C 2.006 177.681 175.510 0.274 0.000 1.037 186 N CA 1.516 54.545 53.050 -0.035 0.000 0.848 186 N CB -0.093 38.264 38.487 -0.216 0.000 1.021 186 N HN 0.537 nan 8.380 nan 0.000 0.422 187 E N -0.460 119.869 120.200 0.215 0.000 2.047 187 E HA -0.208 4.119 4.350 -0.038 0.000 0.191 187 E C 2.024 178.770 176.600 0.242 0.000 0.987 187 E CA 0.876 57.412 56.400 0.227 0.000 0.799 187 E CB -0.556 29.267 29.700 0.206 0.000 0.752 187 E HN 0.495 nan 8.360 nan 0.000 0.449 188 W N 0.070 121.353 121.300 -0.030 0.000 2.338 188 W HA -0.202 4.435 4.660 -0.038 0.000 0.304 188 W C 1.697 178.064 176.519 -0.252 0.000 1.212 188 W CA 1.579 58.768 57.345 -0.259 0.000 1.264 188 W CB -0.227 28.870 29.460 -0.604 0.000 1.142 188 W HN 0.093 nan 8.180 nan 0.000 0.512 189 F N -0.273 119.952 119.950 0.459 0.000 2.710 189 F HA 0.096 4.601 4.527 -0.037 0.000 0.298 189 F C 2.259 178.232 175.800 0.287 0.000 1.137 189 F CA 0.929 59.145 58.000 0.360 0.000 1.444 189 F CB -0.467 38.751 39.000 0.363 0.000 1.111 189 F HN -0.250 nan 8.300 nan 0.000 0.580 190 R N 0.370 121.105 120.500 0.391 0.000 2.075 190 R HA 0.038 4.356 4.340 -0.038 0.000 0.226 190 R C 2.011 178.370 176.300 0.098 0.000 1.114 190 R CA 1.592 57.833 56.100 0.235 0.000 0.972 190 R CB -0.231 30.220 30.300 0.253 0.000 0.869 190 R HN 0.396 nan 8.270 nan 0.000 0.437 191 I N -1.469 119.124 120.570 0.039 0.000 4.018 191 I HA 0.079 4.227 4.170 -0.038 0.000 0.337 191 I C 1.486 177.476 176.117 -0.211 0.000 1.327 191 I CA -0.186 61.068 61.300 -0.077 0.000 1.100 191 I CB 0.073 38.036 38.000 -0.062 0.000 1.025 191 I HN 0.028 nan 8.210 nan 0.000 0.396 192 Y N 1.668 121.637 120.300 -0.553 0.000 2.403 192 Y HA 0.087 4.614 4.550 -0.039 0.000 0.291 192 Y C 1.753 177.358 175.900 -0.492 0.000 1.143 192 Y CA 0.822 58.454 58.100 -0.781 0.000 1.257 192 Y CB -0.820 36.776 38.460 -1.440 0.000 0.984 192 Y HN 0.089 nan 8.280 nan 0.000 0.550 193 K N 0.098 120.041 120.400 -0.761 0.000 2.358 193 K HA 0.311 4.609 4.320 -0.038 0.000 0.197 193 K C 1.527 177.885 176.600 -0.403 0.000 1.025 193 K CA -0.032 55.848 56.287 -0.679 0.000 1.104 193 K CB 0.041 32.062 32.500 -0.799 0.000 0.855 193 K HN 0.344 nan 8.250 nan 0.000 0.531 194 I N 1.663 122.033 120.570 -0.334 0.000 2.226 194 I HA -0.156 3.992 4.170 -0.038 0.000 0.245 194 I C -1.110 174.848 176.117 -0.266 0.000 1.100 194 I CA 0.959 62.115 61.300 -0.239 0.000 1.374 194 I CB -0.512 37.386 38.000 -0.170 0.000 1.057 194 I HN -0.008 nan 8.210 nan 0.000 0.413 195 P HA -0.075 nan 4.420 nan 0.000 0.250 195 P C 0.040 177.111 177.300 -0.382 0.000 1.239 195 P CA 1.162 63.924 63.100 -0.563 0.000 0.756 195 P CB -0.051 31.002 31.700 -1.078 0.000 1.013 196 D N -2.726 117.508 120.400 -0.276 0.000 2.520 196 D HA 0.200 4.818 4.640 -0.038 0.000 0.223 196 D C 1.532 177.745 176.300 -0.146 0.000 1.186 196 D CA 0.544 54.424 54.000 -0.199 0.000 0.821 196 D CB 0.400 41.064 40.800 -0.227 0.000 1.072 196 D HN 0.056 nan 8.370 nan 0.000 0.518 197 G N 1.063 109.779 108.800 -0.140 0.000 2.175 197 G HA2 -0.242 3.695 3.960 -0.038 0.000 0.244 197 G HA3 -0.242 3.695 3.960 -0.038 0.000 0.244 197 G C 0.312 175.148 174.900 -0.107 0.000 0.982 197 G CA -0.189 44.850 45.100 -0.101 0.000 0.641 197 G HN 0.175 nan 8.290 nan 0.000 0.527 198 K N 1.226 121.539 120.400 -0.145 0.000 2.185 198 K HA 0.456 4.753 4.320 -0.038 0.000 0.271 198 K C -2.258 174.265 176.600 -0.127 0.000 1.013 198 K CA -1.635 54.567 56.287 -0.142 0.000 0.943 198 K CB 1.025 33.415 32.500 -0.184 0.000 0.998 198 K HN 0.093 nan 8.250 nan 0.000 0.468 199 P HA -0.033 nan 4.420 nan 0.000 0.271 199 P C -0.391 176.854 177.300 -0.091 0.000 1.244 199 P CA -0.217 62.834 63.100 -0.082 0.000 0.793 199 P CB 0.445 32.103 31.700 -0.069 0.000 0.984 200 E N 1.367 121.528 120.200 -0.066 0.000 2.313 200 E HA 0.065 4.392 4.350 -0.038 0.000 0.276 200 E C -0.241 176.331 176.600 -0.047 0.000 1.031 200 E CA -0.499 55.872 56.400 -0.049 0.000 0.857 200 E CB 0.315 30.003 29.700 -0.021 0.000 1.040 200 E HN 0.271 nan 8.360 nan 0.000 0.408 201 N N 2.427 121.103 118.700 -0.039 0.000 2.354 201 N HA 0.075 4.793 4.740 -0.038 0.000 0.246 201 N C -0.525 174.933 175.510 -0.087 0.000 1.285 201 N CA 0.080 53.081 53.050 -0.082 0.000 0.925 201 N CB 0.894 39.329 38.487 -0.088 0.000 1.174 201 N HN 0.531 nan 8.380 nan 0.000 0.478 202 Q N -0.388 119.296 119.800 -0.194 0.000 2.421 202 Q HA 0.552 4.870 4.340 -0.038 0.000 0.280 202 Q C -1.637 174.168 176.000 -0.324 0.000 1.085 202 Q CA -0.732 54.988 55.803 -0.139 0.000 0.807 202 Q CB 1.409 30.107 28.738 -0.067 0.000 1.405 202 Q HN 0.312 nan 8.270 nan 0.000 0.419 203 F N 0.678 120.586 119.950 -0.069 0.000 2.480 203 F HA 0.722 5.226 4.527 -0.038 0.000 0.329 203 F C 0.338 176.029 175.800 -0.182 0.000 1.091 203 F CA -0.584 57.348 58.000 -0.113 0.000 0.972 203 F CB 2.061 41.039 39.000 -0.036 0.000 1.150 203 F HN 0.837 nan 8.300 nan 0.000 0.467 204 A N 1.746 124.462 122.820 -0.174 0.000 2.296 204 A HA 0.571 4.868 4.320 -0.038 0.000 0.264 204 A C -0.434 176.969 177.584 -0.301 0.000 1.097 204 A CA -0.414 51.350 52.037 -0.454 0.000 0.811 204 A CB -0.267 18.126 19.000 -1.011 0.000 1.072 204 A HN 0.847 nan 8.150 nan 0.000 0.495 205 F N -0.860 119.115 119.950 0.043 0.000 3.093 205 F HA -0.244 4.260 4.527 -0.038 0.000 0.287 205 F C 1.114 176.930 175.800 0.026 0.000 0.882 205 F CA 0.751 58.769 58.000 0.031 0.000 1.063 205 F CB -2.889 36.118 39.000 0.012 0.000 1.097 205 F HN 0.885 nan 8.300 nan 0.000 0.604 206 S N -2.239 113.543 115.700 0.137 0.000 3.486 206 S HA 0.024 4.472 4.470 -0.038 0.000 0.371 206 S C 1.590 176.235 174.600 0.075 0.000 1.001 206 S CA 1.216 59.474 58.200 0.097 0.000 1.164 206 S CB -1.720 61.525 63.200 0.074 0.000 0.911 206 S HN 2.441 nan 8.310 nan 0.000 0.472 207 G N -0.036 108.813 108.800 0.083 0.000 2.153 207 G HA2 -0.341 3.597 3.960 -0.038 0.000 0.252 207 G HA3 -0.341 3.597 3.960 -0.038 0.000 0.252 207 G C -0.256 174.596 174.900 -0.080 0.000 0.994 207 G CA 0.432 45.461 45.100 -0.119 0.000 0.698 207 G HN 0.878 nan 8.290 nan 0.000 0.521 208 E N 0.614 120.849 120.200 0.058 0.000 2.324 208 E HA 0.512 4.840 4.350 -0.038 0.000 0.271 208 E C 0.678 177.293 176.600 0.025 0.000 1.028 208 E CA 0.144 56.565 56.400 0.035 0.000 0.890 208 E CB 0.527 30.258 29.700 0.052 0.000 1.004 208 E HN 0.640 nan 8.360 nan 0.000 0.431 209 A N 5.924 128.727 122.820 -0.027 0.000 2.302 209 A HA 0.208 4.505 4.320 -0.038 0.000 0.295 209 A C -0.189 177.351 177.584 -0.074 0.000 1.235 209 A CA -0.625 51.396 52.037 -0.026 0.000 0.876 209 A CB 0.382 19.364 19.000 -0.029 0.000 1.133 209 A HN 0.439 nan 8.150 nan 0.000 0.533 210 K N 1.960 122.282 120.400 -0.130 0.000 2.258 210 K HA 0.117 4.415 4.320 -0.038 0.000 0.264 210 K C 0.499 177.040 176.600 -0.098 0.000 1.007 210 K CA -0.267 55.867 56.287 -0.254 0.000 0.941 210 K CB 0.583 32.695 32.500 -0.647 0.000 0.966 210 K HN 0.927 nan 8.250 nan 0.000 0.480 211 N N 0.321 118.986 118.700 -0.058 0.000 2.347 211 N HA -0.010 4.707 4.740 -0.038 0.000 0.253 211 N C 0.714 176.252 175.510 0.047 0.000 1.274 211 N CA -0.169 52.885 53.050 0.005 0.000 0.941 211 N CB 0.473 38.967 38.487 0.013 0.000 1.200 211 N HN 0.477 nan 8.380 nan 0.000 0.514 212 K N -0.155 120.274 120.400 0.049 0.000 2.152 212 K HA -0.187 4.110 4.320 -0.038 0.000 0.206 212 K C 0.992 177.634 176.600 0.070 0.000 1.048 212 K CA 1.366 57.691 56.287 0.063 0.000 0.933 212 K CB -0.048 32.491 32.500 0.064 0.000 0.721 212 K HN 0.438 nan 8.250 nan 0.000 0.447 213 K N -0.117 120.322 120.400 0.065 0.000 1.984 213 K HA -0.159 4.138 4.320 -0.038 0.000 0.209 213 K C 2.012 178.644 176.600 0.052 0.000 1.046 213 K CA 1.649 57.967 56.287 0.052 0.000 0.934 213 K CB -0.655 31.871 32.500 0.043 0.000 0.717 213 K HN 0.157 nan 8.250 nan 0.000 0.438 214 Y N 1.224 121.486 120.300 -0.064 0.000 2.128 214 Y HA -0.254 4.274 4.550 -0.037 0.000 0.284 214 Y C 2.111 177.922 175.900 -0.148 0.000 1.154 214 Y CA 1.577 59.612 58.100 -0.110 0.000 1.149 214 Y CB -0.724 37.656 38.460 -0.134 0.000 0.976 214 Y HN 0.084 nan 8.280 nan 0.000 0.505 215 A N 0.342 123.274 122.820 0.186 0.000 1.892 215 A HA -0.243 4.055 4.320 -0.038 0.000 0.218 215 A C 2.345 179.901 177.584 -0.047 0.000 1.188 215 A CA 2.209 54.273 52.037 0.044 0.000 0.631 215 A CB -1.330 17.693 19.000 0.038 0.000 0.822 215 A HN 0.568 nan 8.150 nan 0.000 0.447 216 L N -0.671 120.555 121.223 0.005 0.000 2.083 216 L HA -0.202 4.115 4.340 -0.038 0.000 0.209 216 L C 2.119 178.974 176.870 -0.026 0.000 1.083 216 L CA 1.374 56.234 54.840 0.034 0.000 0.752 216 L CB -0.618 41.504 42.059 0.105 0.000 0.899 216 L HN 0.328 nan 8.230 nan 0.000 0.433 217 D N 0.078 120.416 120.400 -0.103 0.000 2.097 217 D HA -0.171 4.446 4.640 -0.038 0.000 0.195 217 D C 2.229 178.398 176.300 -0.219 0.000 0.989 217 D CA 1.165 55.064 54.000 -0.169 0.000 0.827 217 D CB -0.046 40.589 40.800 -0.275 0.000 0.966 217 D HN 0.145 nan 8.370 nan 0.000 0.456 218 I N 0.674 121.045 120.570 -0.332 0.000 2.226 218 I HA -0.196 3.951 4.170 -0.038 0.000 0.245 218 I C 2.293 178.277 176.117 -0.222 0.000 1.100 218 I CA 0.756 61.822 61.300 -0.390 0.000 1.374 218 I CB -0.957 36.594 38.000 -0.748 0.000 1.057 218 I HN -0.009 nan 8.210 nan 0.000 0.413 219 I N 0.755 121.226 120.570 -0.165 0.000 2.454 219 I HA -0.249 3.899 4.170 -0.038 0.000 0.254 219 I C 2.536 178.641 176.117 -0.020 0.000 1.156 219 I CA 1.308 62.534 61.300 -0.123 0.000 1.433 219 I CB -0.651 37.179 38.000 -0.283 0.000 1.082 219 I HN 0.207 nan 8.210 nan 0.000 0.432 220 K N 1.024 121.436 120.400 0.019 0.000 2.007 220 K HA -0.166 4.132 4.320 -0.038 0.000 0.206 220 K C 1.977 178.650 176.600 0.122 0.000 1.047 220 K CA 1.378 57.736 56.287 0.120 0.000 0.937 220 K CB -0.057 32.510 32.500 0.113 0.000 0.718 220 K HN 0.324 nan 8.250 nan 0.000 0.438 221 E N -0.064 120.156 120.200 0.034 0.000 2.065 221 E HA -0.209 4.119 4.350 -0.038 0.000 0.201 221 E C 1.985 178.634 176.600 0.082 0.000 1.016 221 E CA 2.105 58.517 56.400 0.020 0.000 0.818 221 E CB -0.250 29.417 29.700 -0.056 0.000 0.749 221 E HN 0.337 nan 8.360 nan 0.000 0.453 222 T N -0.273 114.344 114.554 0.105 0.000 2.759 222 T HA -0.190 4.137 4.350 -0.038 0.000 0.269 222 T C 1.702 176.586 174.700 0.305 0.000 1.042 222 T CA 1.697 63.918 62.100 0.201 0.000 1.140 222 T CB -0.310 68.658 68.868 0.167 0.000 0.864 222 T HN 0.264 nan 8.240 nan 0.000 0.455 223 H N 1.209 120.374 119.070 0.157 0.000 2.428 223 H HA -0.008 4.526 4.556 -0.038 0.000 0.296 223 H C 1.823 177.335 175.328 0.307 0.000 1.062 223 H CA 1.253 57.417 56.048 0.195 0.000 1.350 223 H CB -0.266 29.552 29.762 0.094 0.000 1.403 223 H HN 0.201 nan 8.280 nan 0.000 0.533 224 D N -0.686 119.806 120.400 0.153 0.000 2.117 224 D HA -0.111 4.506 4.640 -0.038 0.000 0.198 224 D C 2.317 178.700 176.300 0.138 0.000 0.982 224 D CA 1.259 55.308 54.000 0.082 0.000 0.828 224 D CB -0.285 40.564 40.800 0.080 0.000 0.967 224 D HN 0.276 nan 8.370 nan 0.000 0.464 225 S N 0.066 115.897 115.700 0.218 0.000 2.359 225 S HA -0.201 4.246 4.470 -0.038 0.000 0.223 225 S C 1.680 176.544 174.600 0.439 0.000 1.039 225 S CA 1.220 59.617 58.200 0.328 0.000 1.042 225 S CB -0.565 62.846 63.200 0.351 0.000 0.915 225 S HN 0.496 nan 8.310 nan 0.000 0.439 226 W N 2.491 123.942 121.300 0.252 0.000 2.364 226 W HA -0.151 4.486 4.660 -0.037 0.000 0.281 226 W C 1.820 178.314 176.519 -0.041 0.000 1.219 226 W CA 1.283 58.703 57.345 0.126 0.000 1.220 226 W CB -0.133 29.434 29.460 0.178 0.000 1.127 226 W HN 0.189 nan 8.180 nan 0.000 0.556 227 K N 0.038 120.470 120.400 0.054 0.000 2.002 227 K HA -0.236 4.062 4.320 -0.038 0.000 0.209 227 K C 2.209 178.658 176.600 -0.252 0.000 1.048 227 K CA 2.214 58.383 56.287 -0.196 0.000 0.930 227 K CB -0.554 31.904 32.500 -0.071 0.000 0.714 227 K HN 0.289 nan 8.250 nan 0.000 0.438 228 Q N 0.658 120.395 119.800 -0.105 0.000 2.077 228 Q HA -0.227 4.090 4.340 -0.038 0.000 0.206 228 Q C 2.235 178.111 176.000 -0.207 0.000 0.989 228 Q CA 1.445 57.191 55.803 -0.096 0.000 0.853 228 Q CB -0.409 28.337 28.738 0.013 0.000 0.907 228 Q HN 0.191 nan 8.270 nan 0.000 0.418 229 L N 0.635 121.686 121.223 -0.287 0.000 1.955 229 L HA -0.209 4.109 4.340 -0.038 0.000 0.213 229 L C 2.230 178.732 176.870 -0.614 0.000 1.072 229 L CA 1.588 56.126 54.840 -0.504 0.000 0.755 229 L CB -0.474 41.140 42.059 -0.742 0.000 0.888 229 L HN 0.216 nan 8.230 nan 0.000 0.432 230 I N -0.605 119.434 120.570 -0.886 0.000 2.756 230 I HA -0.108 4.040 4.170 -0.038 0.000 0.262 230 I C 2.190 177.973 176.117 -0.557 0.000 1.225 230 I CA 1.238 62.021 61.300 -0.861 0.000 1.472 230 I CB -0.501 36.732 38.000 -1.278 0.000 1.094 230 I HN 0.314 nan 8.210 nan 0.000 0.454 231 A N -0.064 122.477 122.820 -0.466 0.000 1.929 231 A HA 0.321 4.619 4.320 -0.038 0.000 0.216 231 A C 2.085 179.534 177.584 -0.225 0.000 1.176 231 A CA 1.165 53.022 52.037 -0.300 0.000 0.628 231 A CB -0.788 18.066 19.000 -0.245 0.000 0.816 231 A HN 0.739 nan 8.150 nan 0.000 0.444 232 G N -1.681 106.982 108.800 -0.230 0.000 2.205 232 G HA2 -0.147 3.790 3.960 -0.038 0.000 0.180 232 G HA3 -0.147 3.790 3.960 -0.038 0.000 0.180 232 G C 0.568 175.394 174.900 -0.123 0.000 1.004 232 G CA 0.327 45.325 45.100 -0.170 0.000 0.670 232 G HN 0.430 nan 8.290 nan 0.000 0.496 233 K N 0.859 121.189 120.400 -0.117 0.000 2.446 233 K HA 0.338 4.635 4.320 -0.038 0.000 0.203 233 K C 0.995 177.573 176.600 -0.036 0.000 1.027 233 K CA 0.359 56.605 56.287 -0.068 0.000 1.166 233 K CB 0.828 33.293 32.500 -0.059 0.000 0.869 233 K HN 0.248 nan 8.250 nan 0.000 0.504 234 S N 0.387 116.059 115.700 -0.046 0.000 2.549 234 S HA 0.020 4.467 4.470 -0.038 0.000 0.279 234 S C 1.393 176.030 174.600 0.062 0.000 1.321 234 S CA -0.296 57.927 58.200 0.037 0.000 1.054 234 S CB 1.328 64.522 63.200 -0.011 0.000 0.899 234 S HN 0.257 nan 8.310 nan 0.000 0.497 235 S N 2.394 118.156 115.700 0.104 0.000 2.370 235 S HA -0.079 4.368 4.470 -0.038 0.000 0.226 235 S C 0.221 174.875 174.600 0.089 0.000 1.033 235 S CA 1.396 59.645 58.200 0.081 0.000 1.011 235 S CB -0.215 63.034 63.200 0.082 0.000 0.852 235 S HN 0.840 nan 8.310 nan 0.000 0.457 236 D N -1.040 119.450 120.400 0.150 0.000 2.616 236 D HA 0.275 4.893 4.640 -0.038 0.000 0.238 236 D C 0.214 176.655 176.300 0.236 0.000 1.354 236 D CA -0.042 54.051 54.000 0.154 0.000 0.970 236 D CB 1.753 42.644 40.800 0.151 0.000 1.369 236 D HN 0.141 nan 8.370 nan 0.000 0.585 237 S N 2.775 118.541 115.700 0.109 0.000 2.603 237 S HA -0.043 4.404 4.470 -0.038 0.000 0.220 237 S C 0.661 175.336 174.600 0.125 0.000 0.967 237 S CA 0.072 58.287 58.200 0.025 0.000 0.920 237 S CB -0.118 63.021 63.200 -0.102 0.000 0.773 237 S HN 0.459 nan 8.310 nan 0.000 0.529 238 K N 0.523 121.026 120.400 0.172 0.000 2.975 238 K HA -0.199 4.099 4.320 -0.038 0.000 0.257 238 K C 0.943 177.617 176.600 0.123 0.000 1.005 238 K CA 0.780 57.169 56.287 0.169 0.000 0.738 238 K CB -2.748 29.901 32.500 0.248 0.000 1.236 238 K HN 1.224 nan 8.250 nan 0.000 0.483 239 G N 0.165 109.011 108.800 0.077 0.000 2.168 239 G HA2 -0.337 3.600 3.960 -0.038 0.000 0.257 239 G HA3 -0.337 3.600 3.960 -0.038 0.000 0.257 239 G C 0.367 175.310 174.900 0.071 0.000 0.997 239 G CA 0.457 45.592 45.100 0.059 0.000 0.708 239 G HN 0.458 nan 8.290 nan 0.000 0.520 240 I N 0.782 121.399 120.570 0.079 0.000 2.692 240 I HA 0.112 4.259 4.170 -0.038 0.000 0.284 240 I C 0.696 176.849 176.117 0.061 0.000 1.159 240 I CA -0.165 61.202 61.300 0.112 0.000 1.423 240 I CB 0.553 38.618 38.000 0.108 0.000 1.380 240 I HN 0.054 nan 8.210 nan 0.000 0.580 241 D N 6.444 126.907 120.400 0.105 0.000 2.325 241 D HA 0.141 4.759 4.640 -0.038 0.000 0.251 241 D C 0.452 176.795 176.300 0.072 0.000 1.196 241 D CA 0.079 54.123 54.000 0.073 0.000 0.866 241 D CB 0.973 41.833 40.800 0.100 0.000 1.101 241 D HN 0.377 nan 8.370 nan 0.000 0.476 242 L N 2.785 123.965 121.223 -0.072 0.000 2.628 242 L HA 0.095 4.412 4.340 -0.038 0.000 0.229 242 L C 0.954 177.681 176.870 -0.238 0.000 1.137 242 L CA -0.098 54.580 54.840 -0.270 0.000 0.909 242 L CB -0.152 41.666 42.059 -0.403 0.000 1.137 242 L HN 0.248 nan 8.230 nan 0.000 0.470 243 T N 2.298 116.810 114.554 -0.070 0.000 2.933 243 T HA 0.101 4.429 4.350 -0.038 0.000 0.306 243 T C 0.157 174.854 174.700 -0.004 0.000 1.045 243 T CA 0.363 62.436 62.100 -0.045 0.000 1.143 243 T CB 0.177 69.042 68.868 -0.005 0.000 1.003 243 T HN 0.526 nan 8.240 nan 0.000 0.540 244 N N -0.271 118.398 118.700 -0.052 0.000 3.039 244 N HA 0.508 5.226 4.740 -0.038 0.000 0.257 244 N C -0.472 174.966 175.510 -0.120 0.000 1.497 244 N CA -0.776 52.277 53.050 0.004 0.000 0.861 244 N CB 1.212 39.721 38.487 0.036 0.000 1.479 244 N HN 0.354 nan 8.380 nan 0.000 0.547 245 V N -4.477 115.394 119.914 -0.072 0.000 3.265 245 V HA 0.481 4.578 4.120 -0.038 0.000 0.346 245 V C 0.202 176.320 176.094 0.040 0.000 1.447 245 V CA 0.647 62.818 62.300 -0.214 0.000 1.179 245 V CB -0.275 31.476 31.823 -0.120 0.000 1.103 245 V HN 1.098 nan 8.190 nan 0.000 0.530 246 T N -2.550 112.141 114.554 0.229 0.000 3.186 246 T HA 0.422 4.749 4.350 -0.038 0.000 0.292 246 T C -0.155 174.728 174.700 0.305 0.000 0.915 246 T CA 0.082 62.362 62.100 0.299 0.000 0.902 246 T CB 0.317 69.311 68.868 0.210 0.000 1.192 246 T HN 0.203 nan 8.240 nan 0.000 0.563 247 L N 2.737 124.171 121.223 0.351 0.000 2.435 247 L HA 0.518 4.836 4.340 -0.038 0.000 0.253 247 L C -2.150 174.777 176.870 0.095 0.000 1.087 247 L CA -2.565 52.386 54.840 0.186 0.000 0.950 247 L CB 1.213 43.356 42.059 0.140 0.000 1.304 247 L HN -0.085 nan 8.230 nan 0.000 0.453 248 P HA -0.092 nan 4.420 nan 0.000 0.223 248 P C 0.553 177.634 177.300 -0.365 0.000 1.151 248 P CA 0.941 63.606 63.100 -0.725 0.000 0.787 248 P CB 0.263 31.495 31.700 -0.779 0.000 0.788 249 D N -1.445 118.844 120.400 -0.184 0.000 2.328 249 D HA -0.020 4.597 4.640 -0.038 0.000 0.226 249 D C 0.169 176.410 176.300 -0.099 0.000 1.066 249 D CA 0.335 54.260 54.000 -0.125 0.000 0.861 249 D CB -0.978 39.766 40.800 -0.093 0.000 0.912 249 D HN 0.164 nan 8.370 nan 0.000 0.521 250 T N -1.903 112.603 114.554 -0.081 0.000 2.837 250 T HA 0.333 4.660 4.350 -0.038 0.000 0.285 250 T C -1.814 172.861 174.700 -0.043 0.000 0.984 250 T CA -1.721 60.329 62.100 -0.083 0.000 1.049 250 T CB 2.223 71.022 68.868 -0.114 0.000 0.947 250 T HN -0.336 nan 8.240 nan 0.000 0.472 251 P HA -0.174 nan 4.420 nan 0.000 0.216 251 P C 1.721 179.001 177.300 -0.034 0.000 1.157 251 P CA 1.635 64.700 63.100 -0.058 0.000 0.880 251 P CB -0.314 31.334 31.700 -0.087 0.000 0.791 252 T N -5.774 108.742 114.554 -0.063 0.000 3.148 252 T HA -0.066 4.261 4.350 -0.038 0.000 0.253 252 T C 0.635 175.326 174.700 -0.016 0.000 1.134 252 T CA -0.421 61.640 62.100 -0.065 0.000 1.051 252 T CB -1.297 67.483 68.868 -0.147 0.000 0.959 252 T HN 0.016 nan 8.240 nan 0.000 0.525 253 Y N 2.204 122.449 120.300 -0.090 0.000 2.702 253 Y HA 0.341 4.869 4.550 -0.038 0.000 0.336 253 Y C 0.286 176.164 175.900 -0.037 0.000 1.235 253 Y CA 0.109 58.175 58.100 -0.057 0.000 1.492 253 Y CB 0.400 38.833 38.460 -0.045 0.000 1.308 253 Y HN 0.170 nan 8.280 nan 0.000 0.589 254 S N 6.436 121.732 115.700 -0.674 0.000 2.417 254 S HA 0.241 4.689 4.470 -0.038 0.000 0.189 254 S C -1.095 173.208 174.600 -0.495 0.000 1.005 254 S CA -0.949 56.976 58.200 -0.458 0.000 1.116 254 S CB -0.115 62.979 63.200 -0.176 0.000 1.343 254 S HN 0.765 nan 8.310 nan 0.000 0.406 255 K N 1.730 121.803 120.400 -0.545 0.000 2.397 255 K HA 0.372 4.670 4.320 -0.038 0.000 0.265 255 K C 1.260 177.779 176.600 -0.135 0.000 0.982 255 K CA 0.871 57.005 56.287 -0.255 0.000 0.931 255 K CB 0.295 32.750 32.500 -0.076 0.000 0.943 255 K HN 1.160 nan 8.250 nan 0.000 0.501 256 A N 0.047 122.812 122.820 -0.093 0.000 3.797 256 A HA -0.250 4.048 4.320 -0.038 0.000 0.251 256 A C 1.531 179.069 177.584 -0.077 0.000 0.963 256 A CA 1.243 53.240 52.037 -0.067 0.000 1.494 256 A CB -2.215 16.756 19.000 -0.048 0.000 0.978 256 A HN 0.815 nan 8.150 nan 0.000 0.821 257 A N -0.334 122.425 122.820 -0.101 0.000 1.930 257 A HA 0.138 4.435 4.320 -0.038 0.000 0.217 257 A C 2.213 179.741 177.584 -0.094 0.000 1.175 257 A CA 2.398 54.381 52.037 -0.089 0.000 0.627 257 A CB -0.768 18.175 19.000 -0.094 0.000 0.815 257 A HN 1.281 nan 8.150 nan 0.000 0.443 258 S N 0.232 115.876 115.700 -0.093 0.000 2.419 258 S HA -0.123 4.324 4.470 -0.038 0.000 0.233 258 S C 1.171 175.714 174.600 -0.094 0.000 1.016 258 S CA 1.591 59.736 58.200 -0.092 0.000 0.974 258 S CB -0.343 62.821 63.200 -0.061 0.000 0.786 258 S HN 0.714 nan 8.310 nan 0.000 0.492 259 D N 1.268 121.623 120.400 -0.076 0.000 2.327 259 D HA 0.284 4.901 4.640 -0.038 0.000 0.205 259 D C 1.972 178.231 176.300 -0.070 0.000 0.989 259 D CA 0.678 54.640 54.000 -0.062 0.000 0.873 259 D CB -0.284 40.490 40.800 -0.044 0.000 0.955 259 D HN 0.321 nan 8.370 nan 0.000 0.515 260 A N 1.328 124.102 122.820 -0.078 0.000 1.883 260 A HA -0.086 4.212 4.320 -0.038 0.000 0.217 260 A C 0.960 178.480 177.584 -0.105 0.000 1.186 260 A CA 0.561 52.553 52.037 -0.075 0.000 0.624 260 A CB -0.616 18.343 19.000 -0.069 0.000 0.822 260 A HN 0.103 nan 8.150 nan 0.000 0.444 261 I N 1.297 121.762 120.570 -0.174 0.000 2.845 261 I HA 0.048 4.195 4.170 -0.038 0.000 0.296 261 I C -2.174 173.835 176.117 -0.180 0.000 1.216 261 I CA -2.133 58.999 61.300 -0.279 0.000 1.438 261 I CB -0.861 36.831 38.000 -0.514 0.000 1.342 261 I HN 0.144 nan 8.210 nan 0.000 0.577 262 P HA 0.308 nan 4.420 nan 0.000 0.278 262 P C -2.536 174.737 177.300 -0.044 0.000 1.238 262 P CA -1.513 61.552 63.100 -0.058 0.000 0.794 262 P CB -0.223 31.473 31.700 -0.008 0.000 0.955 263 P HA 0.042 nan 4.420 nan 0.000 0.269 263 P C -0.219 177.094 177.300 0.022 0.000 1.217 263 P CA -0.016 63.083 63.100 -0.003 0.000 0.783 263 P CB 0.169 31.870 31.700 0.002 0.000 0.898 264 A N 1.961 124.799 122.820 0.030 0.000 2.483 264 A HA 0.342 4.639 4.320 -0.038 0.000 0.238 264 A C 0.745 178.353 177.584 0.040 0.000 1.070 264 A CA 0.499 52.562 52.037 0.044 0.000 0.770 264 A CB -0.538 18.487 19.000 0.043 0.000 1.008 264 A HN 0.579 nan 8.150 nan 0.000 0.497 265 S N 0.930 116.658 115.700 0.048 0.000 2.569 265 S HA 0.399 4.846 4.470 -0.038 0.000 0.215 265 S C -2.879 171.757 174.600 0.060 0.000 1.096 265 S CA -0.992 57.237 58.200 0.048 0.000 1.183 265 S CB 0.154 63.382 63.200 0.047 0.000 1.324 265 S HN 0.504 nan 8.310 nan 0.000 0.421 266 P HA 0.221 nan 4.420 nan 0.000 0.262 266 P C -0.445 176.898 177.300 0.071 0.000 1.182 266 P CA 0.387 63.533 63.100 0.077 0.000 0.761 266 P CB 0.452 32.192 31.700 0.066 0.000 0.795 267 K N 1.301 121.753 120.400 0.086 0.000 2.444 267 K HA 0.659 4.957 4.320 -0.038 0.000 0.252 267 K C -0.394 176.243 176.600 0.062 0.000 0.993 267 K CA -1.131 55.196 56.287 0.067 0.000 0.847 267 K CB 2.540 35.081 32.500 0.068 0.000 1.340 267 K HN 0.405 nan 8.250 nan 0.000 0.446 268 A N 1.605 124.452 122.820 0.045 0.000 2.511 268 A HA 0.048 4.345 4.320 -0.038 0.000 0.242 268 A C -0.535 177.068 177.584 0.032 0.000 1.069 268 A CA 0.023 52.082 52.037 0.036 0.000 0.763 268 A CB -0.203 18.814 19.000 0.028 0.000 1.001 268 A HN 0.638 nan 8.150 nan 0.000 0.498 269 D N 1.112 121.525 120.400 0.022 0.000 2.583 269 D HA 0.319 4.936 4.640 -0.038 0.000 0.232 269 D C 0.710 177.016 176.300 0.011 0.000 1.128 269 D CA 1.559 55.561 54.000 0.003 0.000 0.859 269 D CB 0.493 41.294 40.800 0.001 0.000 1.169 269 D HN 0.763 nan 8.370 nan 0.000 0.481 270 A N 3.939 126.764 122.820 0.007 0.000 2.304 270 A HA 0.528 4.826 4.320 -0.038 0.000 0.271 270 A C -2.195 175.409 177.584 0.033 0.000 1.091 270 A CA -1.116 50.937 52.037 0.026 0.000 0.812 270 A CB 0.136 19.158 19.000 0.036 0.000 1.056 270 A HN 0.366 nan 8.150 nan 0.000 0.489 271 P HA 0.405 nan 4.420 nan 0.000 0.274 271 P C -0.843 176.471 177.300 0.024 0.000 1.231 271 P CA 0.006 63.119 63.100 0.020 0.000 0.790 271 P CB 0.463 32.167 31.700 0.007 0.000 0.951 272 I N 1.046 121.608 120.570 -0.012 0.000 2.392 272 I HA 0.210 4.358 4.170 -0.038 0.000 0.295 272 I C 0.733 176.757 176.117 -0.154 0.000 0.985 272 I CA -0.686 60.543 61.300 -0.118 0.000 1.221 272 I CB 0.882 38.759 38.000 -0.206 0.000 1.366 272 I HN 0.319 nan 8.210 nan 0.000 0.467 273 D N 4.885 125.165 120.400 -0.200 0.000 2.488 273 D HA -0.044 4.574 4.640 -0.038 0.000 0.238 273 D C 0.814 177.029 176.300 -0.140 0.000 1.138 273 D CA 0.299 54.217 54.000 -0.138 0.000 0.873 273 D CB 0.867 41.597 40.800 -0.116 0.000 1.183 273 D HN 0.390 nan 8.370 nan 0.000 0.458 274 K N 1.622 121.972 120.400 -0.084 0.000 2.585 274 K HA -0.090 4.207 4.320 -0.038 0.000 0.194 274 K C 1.619 178.181 176.600 -0.064 0.000 1.037 274 K CA 0.730 56.975 56.287 -0.070 0.000 0.964 274 K CB -0.144 32.327 32.500 -0.049 0.000 0.787 274 K HN 0.485 nan 8.250 nan 0.000 0.488 275 S N 0.513 116.174 115.700 -0.065 0.000 2.461 275 S HA -0.026 4.422 4.470 -0.038 0.000 0.228 275 S C 1.844 176.433 174.600 -0.018 0.000 1.005 275 S CA 0.236 58.417 58.200 -0.031 0.000 0.942 275 S CB -0.124 63.071 63.200 -0.009 0.000 0.776 275 S HN 0.078 nan 8.310 nan 0.000 0.514 276 I N 3.256 123.771 120.570 -0.091 0.000 2.361 276 I HA -0.109 4.038 4.170 -0.038 0.000 0.251 276 I C 1.712 177.823 176.117 -0.010 0.000 1.133 276 I CA 0.961 62.210 61.300 -0.086 0.000 1.413 276 I CB -1.616 36.224 38.000 -0.267 0.000 1.073 276 I HN 0.211 nan 8.210 nan 0.000 0.424 277 D N 1.222 121.596 120.400 -0.042 0.000 2.133 277 D HA -0.204 4.413 4.640 -0.038 0.000 0.195 277 D C 1.379 177.666 176.300 -0.021 0.000 0.997 277 D CA 0.850 54.818 54.000 -0.053 0.000 0.840 277 D CB -0.379 40.381 40.800 -0.067 0.000 0.947 277 D HN 0.324 nan 8.370 nan 0.000 0.452 278 K N 0.135 120.543 120.400 0.014 0.000 2.578 278 K HA -0.145 4.152 4.320 -0.038 0.000 0.279 278 K C -0.695 175.975 176.600 0.117 0.000 0.983 278 K CA 0.129 56.419 56.287 0.006 0.000 1.078 278 K CB 0.284 32.722 32.500 -0.103 0.000 0.852 278 K HN -0.001 nan 8.250 nan 0.000 0.490 279 W N 6.664 127.911 121.300 -0.089 0.000 2.294 279 W HA 0.295 4.938 4.660 -0.028 0.000 0.314 279 W C -1.257 175.167 176.519 -0.158 0.000 1.044 279 W CA -1.401 55.918 57.345 -0.044 0.000 1.284 279 W CB 0.033 29.495 29.460 0.002 0.000 1.231 279 W HN 0.429 nan 8.180 nan 0.000 0.419 280 F N 5.187 125.221 119.950 0.141 0.000 2.427 280 F HA 0.208 4.713 4.527 -0.037 0.000 0.352 280 F C 0.154 175.798 175.800 -0.260 0.000 1.100 280 F CA -0.020 57.988 58.000 0.013 0.000 1.191 280 F CB 0.385 39.394 39.000 0.014 0.000 1.128 280 F HN 0.021 nan 8.300 nan 0.000 0.533 281 F N 4.896 124.854 119.950 0.012 0.000 2.359 281 F HA 0.368 4.879 4.527 -0.027 0.000 0.355 281 F C 0.462 176.267 175.800 0.009 0.000 1.132 281 F CA -0.469 57.485 58.000 -0.078 0.000 1.246 281 F CB -0.370 38.487 39.000 -0.239 0.000 1.569 281 F HN 0.238 nan 8.300 nan 0.000 0.561 282 I N 0.000 120.624 120.570 0.091 0.000 2.984 282 I HA 0.000 4.147 4.170 -0.038 0.000 0.288 282 I CA 0.000 61.346 61.300 0.077 0.000 1.566 282 I CB 0.000 38.018 38.000 0.031 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494