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_A 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 0.000 174.553 174.700 -0.245 0.000 1.109 1 T CA 0.000 61.948 62.100 -0.253 0.000 1.349 1 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 2 Y N 2.931 123.257 120.300 0.043 0.000 2.367 2 Y HA 0.554 5.111 4.550 0.012 0.000 0.342 2 Y C 1.384 177.330 175.900 0.075 0.000 0.979 2 Y CA -0.709 57.422 58.100 0.051 0.000 1.161 2 Y CB 1.018 39.502 38.460 0.041 0.000 1.155 2 Y HN 0.727 nan 8.280 nan 0.000 0.503 3 T N -1.562 113.135 114.554 0.238 0.000 2.844 3 T HA 0.828 5.185 4.350 0.012 0.000 0.274 3 T C -0.103 174.711 174.700 0.191 0.000 0.991 3 T CA -0.768 61.446 62.100 0.190 0.000 0.983 3 T CB 1.717 70.660 68.868 0.125 0.000 1.310 3 T HN 0.509 nan 8.240 nan 0.000 0.596 4 T N -1.264 113.395 114.554 0.174 0.000 2.916 4 T HA 0.589 4.946 4.350 0.012 0.000 0.298 4 T C -0.842 173.937 174.700 0.133 0.000 1.031 4 T CA -0.999 61.196 62.100 0.158 0.000 0.993 4 T CB 1.682 70.670 68.868 0.200 0.000 1.045 4 T HN 0.926 nan 8.240 nan 0.000 0.454 5 R N 2.739 123.322 120.500 0.139 0.000 2.320 5 R HA 0.367 4.714 4.340 0.012 0.000 0.319 5 R C -0.558 175.821 176.300 0.132 0.000 0.969 5 R CA -0.513 55.669 56.100 0.136 0.000 0.857 5 R CB 1.159 31.545 30.300 0.144 0.000 1.160 5 R HN 0.870 nan 8.270 nan 0.000 0.491 6 Q N 4.814 124.675 119.800 0.101 0.000 2.243 6 Q HA 0.330 4.677 4.340 0.012 0.000 0.252 6 Q C -1.105 174.952 176.000 0.095 0.000 0.909 6 Q CA -0.468 55.381 55.803 0.076 0.000 0.922 6 Q CB 1.105 29.932 28.738 0.147 0.000 1.215 6 Q HN 0.620 nan 8.270 nan 0.000 0.427 7 I N 3.731 124.338 120.570 0.063 0.000 2.433 7 I HA 0.564 4.741 4.170 0.012 0.000 0.292 7 I C 0.463 176.659 176.117 0.132 0.000 1.001 7 I CA 0.008 61.365 61.300 0.094 0.000 1.119 7 I CB 1.873 39.935 38.000 0.105 0.000 1.289 7 I HN 0.958 nan 8.210 nan 0.000 0.438 8 G N 4.176 113.059 108.800 0.138 0.000 2.750 8 G HA2 0.076 4.043 3.960 0.012 0.000 0.228 8 G HA3 0.076 4.043 3.960 0.012 0.000 0.228 8 G C -0.503 174.527 174.900 0.216 0.000 1.367 8 G CA -0.276 44.919 45.100 0.158 0.000 0.871 8 G HN 1.050 nan 8.290 nan 0.000 0.560 9 A N -0.303 122.616 122.820 0.164 0.000 2.312 9 A HA 0.759 5.086 4.320 0.012 0.000 0.328 9 A C 0.583 178.113 177.584 -0.090 0.000 1.158 9 A CA 0.465 52.547 52.037 0.075 0.000 0.821 9 A CB 1.078 20.099 19.000 0.034 0.000 1.170 9 A HN 1.063 nan 8.150 nan 0.000 0.490 10 K N 1.033 121.242 120.400 -0.319 0.000 2.380 10 K HA 0.007 4.334 4.320 0.012 0.000 0.267 10 K C -0.119 176.266 176.600 -0.359 0.000 0.990 10 K CA 0.467 56.313 56.287 -0.734 0.000 0.946 10 K CB 0.043 32.231 32.500 -0.519 0.000 0.937 10 K HN 0.751 nan 8.250 nan 0.000 0.491 11 N N 0.370 118.862 118.700 -0.345 0.000 2.800 11 N HA -0.186 4.561 4.740 0.012 0.000 0.250 11 N C -0.358 175.155 175.510 0.005 0.000 1.078 11 N CA 1.600 54.609 53.050 -0.067 0.000 0.804 11 N CB -1.761 36.791 38.487 0.109 0.000 1.135 11 N HN 0.859 nan 8.380 nan 0.000 0.565 12 T N -3.446 111.098 114.554 -0.016 0.000 2.919 12 T HA 0.595 4.952 4.350 0.012 0.000 0.282 12 T C 1.062 175.815 174.700 0.088 0.000 1.020 12 T CA -0.836 61.297 62.100 0.055 0.000 0.994 12 T CB 1.519 70.424 68.868 0.063 0.000 1.180 12 T HN -0.137 nan 8.240 nan 0.000 0.566 13 L N 0.803 122.074 121.223 0.080 0.000 2.307 13 L HA 0.278 4.625 4.340 0.012 0.000 0.211 13 L C 2.418 179.337 176.870 0.082 0.000 1.099 13 L CA 1.572 56.454 54.840 0.070 0.000 0.816 13 L CB -1.025 41.066 42.059 0.053 0.000 0.952 13 L HN 0.972 nan 8.230 nan 0.000 0.455 14 E N -1.870 118.388 120.200 0.097 0.000 2.502 14 E HA -0.180 4.177 4.350 0.012 0.000 0.194 14 E C 0.017 176.695 176.600 0.130 0.000 1.062 14 E CA -0.320 56.137 56.400 0.094 0.000 0.867 14 E CB -0.277 29.473 29.700 0.083 0.000 0.888 14 E HN 0.316 nan 8.360 nan 0.000 0.510 15 Y N 2.906 123.208 120.300 0.004 0.000 2.359 15 Y HA 0.185 4.742 4.550 0.011 0.000 0.334 15 Y C -0.591 175.285 175.900 -0.039 0.000 1.058 15 Y CA -0.629 57.468 58.100 -0.006 0.000 1.244 15 Y CB 0.545 39.001 38.460 -0.008 0.000 1.187 15 Y HN -0.189 nan 8.280 nan 0.000 0.510 16 K N 5.817 125.907 120.400 -0.516 0.000 2.468 16 K HA 0.530 4.857 4.320 0.012 0.000 0.252 16 K C -1.732 174.442 176.600 -0.709 0.000 0.932 16 K CA -0.971 54.960 56.287 -0.593 0.000 0.794 16 K CB 2.317 34.566 32.500 -0.418 0.000 1.241 16 K HN 0.386 nan 8.250 nan 0.000 0.428 17 V N 3.521 123.021 119.914 -0.691 0.000 2.350 17 V HA 0.297 4.424 4.120 0.012 0.000 0.285 17 V C -1.015 174.845 176.094 -0.390 0.000 1.014 17 V CA -0.839 61.206 62.300 -0.425 0.000 0.831 17 V CB 0.417 32.069 31.823 -0.284 0.000 1.000 17 V HN 0.554 nan 8.190 nan 0.000 0.433 18 Y N 4.293 124.541 120.300 -0.086 0.000 2.320 18 Y HA 0.567 5.124 4.550 0.012 0.000 0.324 18 Y C 0.456 176.347 175.900 -0.016 0.000 1.190 18 Y CA -0.616 57.456 58.100 -0.046 0.000 1.215 18 Y CB 1.326 39.771 38.460 -0.026 0.000 1.221 18 Y HN 0.447 nan 8.280 nan 0.000 0.486 19 I N 2.744 123.406 120.570 0.153 0.000 2.385 19 I HA 0.268 4.445 4.170 0.012 0.000 0.294 19 I C -0.468 175.742 176.117 0.155 0.000 0.988 19 I CA -0.482 60.882 61.300 0.106 0.000 1.265 19 I CB 1.191 39.196 38.000 0.008 0.000 1.388 19 I HN 0.545 nan 8.210 nan 0.000 0.480 20 E N 5.467 125.777 120.200 0.183 0.000 2.199 20 E HA 0.319 4.676 4.350 0.012 0.000 0.269 20 E C -0.811 175.947 176.600 0.264 0.000 0.899 20 E CA -0.969 55.538 56.400 0.179 0.000 0.772 20 E CB 2.423 32.198 29.700 0.125 0.000 1.155 20 E HN 0.315 nan 8.360 nan 0.000 0.408 21 K N 3.625 124.145 120.400 0.200 0.000 2.404 21 K HA 0.095 4.422 4.320 0.012 0.000 0.257 21 K C -1.037 175.571 176.600 0.013 0.000 1.026 21 K CA -0.245 56.105 56.287 0.104 0.000 0.951 21 K CB 0.381 32.980 32.500 0.165 0.000 1.203 21 K HN 0.500 nan 8.250 nan 0.000 0.446 22 D N 3.555 123.937 120.400 -0.029 0.000 2.746 22 D HA -0.172 4.475 4.640 0.012 0.000 0.236 22 D C 0.615 176.920 176.300 0.008 0.000 1.129 22 D CA 1.637 55.624 54.000 -0.021 0.000 0.691 22 D CB -1.159 39.622 40.800 -0.032 0.000 1.077 22 D HN 1.104 nan 8.370 nan 0.000 0.432 23 G N -0.459 108.358 108.800 0.028 0.000 2.159 23 G HA2 -0.346 3.621 3.960 0.012 0.000 0.256 23 G HA3 -0.346 3.621 3.960 0.012 0.000 0.256 23 G C 0.247 175.162 174.900 0.025 0.000 0.977 23 G CA 0.637 45.754 45.100 0.028 0.000 0.652 23 G HN 0.414 nan 8.290 nan 0.000 0.531 24 K N 0.975 121.396 120.400 0.035 0.000 2.394 24 K HA 0.413 4.740 4.320 0.012 0.000 0.260 24 K C -2.732 173.894 176.600 0.044 0.000 0.967 24 K CA -2.077 54.225 56.287 0.026 0.000 0.855 24 K CB 2.417 34.930 32.500 0.022 0.000 1.101 24 K HN -0.052 nan 8.250 nan 0.000 0.433 25 P HA -0.093 nan 4.420 nan 0.000 0.264 25 P C -0.574 176.759 177.300 0.055 0.000 1.183 25 P CA -0.137 62.977 63.100 0.023 0.000 0.763 25 P CB 0.563 32.195 31.700 -0.114 0.000 0.807 26 V N 0.133 120.110 119.914 0.105 0.000 3.141 26 V HA 0.642 4.769 4.120 0.012 0.000 0.312 26 V C -0.118 176.049 176.094 0.120 0.000 1.157 26 V CA -1.160 61.208 62.300 0.113 0.000 1.041 26 V CB 1.915 33.822 31.823 0.140 0.000 1.071 26 V HN 0.438 nan 8.190 nan 0.000 0.441 27 S N 1.865 117.638 115.700 0.122 0.000 2.466 27 S HA 0.398 4.875 4.470 0.012 0.000 0.286 27 S C 1.433 176.061 174.600 0.047 0.000 1.221 27 S CA 0.132 58.394 58.200 0.104 0.000 1.091 27 S CB 0.375 63.658 63.200 0.138 0.000 0.956 27 S HN 2.006 nan 8.310 nan 0.000 0.501 28 A N 5.275 128.106 122.820 0.019 0.000 2.186 28 A HA 0.009 4.336 4.320 0.012 0.000 0.219 28 A C 1.486 179.053 177.584 -0.028 0.000 1.159 28 A CA 1.177 53.191 52.037 -0.039 0.000 0.680 28 A CB -0.596 18.359 19.000 -0.075 0.000 0.787 28 A HN 0.951 nan 8.150 nan 0.000 0.467 29 F N -0.826 118.955 119.950 -0.281 0.000 2.453 29 F HA 0.191 4.725 4.527 0.011 0.000 0.284 29 F C 1.911 177.502 175.800 -0.349 0.000 1.065 29 F CA 1.144 58.907 58.000 -0.396 0.000 1.411 29 F CB -0.516 38.139 39.000 -0.575 0.000 1.131 29 F HN 0.408 nan 8.300 nan 0.000 0.582 30 H N -1.693 117.430 119.070 0.088 0.000 2.516 30 H HA 0.132 4.695 4.556 0.011 0.000 0.284 30 H C 0.676 176.068 175.328 0.107 0.000 0.999 30 H CA 0.751 56.861 56.048 0.103 0.000 1.303 30 H CB 0.357 30.242 29.762 0.204 0.000 1.452 30 H HN 0.048 nan 8.280 nan 0.000 0.530 31 D N 0.534 121.045 120.400 0.185 0.000 2.339 31 D HA 0.137 4.784 4.640 0.012 0.000 0.217 31 D C -0.104 176.252 176.300 0.094 0.000 1.050 31 D CA 0.340 54.436 54.000 0.160 0.000 0.856 31 D CB 0.643 41.544 40.800 0.169 0.000 0.922 31 D HN 0.349 nan 8.370 nan 0.000 0.518 32 I N 2.568 123.137 120.570 -0.002 0.000 2.355 32 I HA 0.206 4.383 4.170 0.012 0.000 0.288 32 I C -2.320 173.749 176.117 -0.080 0.000 0.999 32 I CA -2.359 58.906 61.300 -0.059 0.000 1.163 32 I CB 1.984 39.854 38.000 -0.217 0.000 1.316 32 I HN -0.388 nan 8.210 nan 0.000 0.454 33 P HA -0.069 nan 4.420 nan 0.000 0.264 33 P C 0.659 177.873 177.300 -0.143 0.000 1.193 33 P CA -0.203 62.876 63.100 -0.035 0.000 0.763 33 P CB 0.827 32.562 31.700 0.059 0.000 0.810 34 L N 4.668 125.704 121.223 -0.311 0.000 2.043 34 L HA -0.114 4.233 4.340 0.012 0.000 0.212 34 L C 0.314 176.945 176.870 -0.397 0.000 1.075 34 L CA 1.722 56.249 54.840 -0.522 0.000 0.752 34 L CB -1.222 40.220 42.059 -1.029 0.000 0.891 34 L HN 0.227 nan 8.230 nan 0.000 0.432 35 Y N -1.375 118.843 120.300 -0.137 0.000 2.323 35 Y HA 0.542 5.098 4.550 0.010 0.000 0.331 35 Y C 1.093 176.914 175.900 -0.131 0.000 1.092 35 Y CA -0.247 57.755 58.100 -0.162 0.000 1.150 35 Y CB 1.202 39.545 38.460 -0.195 0.000 1.200 35 Y HN 0.003 nan 8.280 nan 0.000 0.472 36 A N 0.920 123.741 122.820 0.003 0.000 1.973 36 A HA 0.065 4.392 4.320 0.012 0.000 0.210 36 A C 0.152 177.710 177.584 -0.044 0.000 1.200 36 A CA 0.953 52.986 52.037 -0.006 0.000 0.707 36 A CB 0.259 19.255 19.000 -0.007 0.000 0.862 36 A HN 0.648 nan 8.150 nan 0.000 0.461 37 D N -0.865 119.468 120.400 -0.112 0.000 2.328 37 D HA 0.190 4.837 4.640 0.012 0.000 0.243 37 D C 0.542 176.686 176.300 -0.260 0.000 1.324 37 D CA -0.299 53.611 54.000 -0.151 0.000 0.966 37 D CB 0.931 41.652 40.800 -0.131 0.000 1.324 37 D HN 0.157 nan 8.370 nan 0.000 0.549 38 K N 1.832 122.033 120.400 -0.331 0.000 1.988 38 K HA -0.190 4.137 4.320 0.012 0.000 0.221 38 K C 1.207 177.543 176.600 -0.440 0.000 1.053 38 K CA 1.430 57.349 56.287 -0.613 0.000 0.959 38 K CB 0.247 32.267 32.500 -0.800 0.000 0.728 38 K HN 0.198 nan 8.250 nan 0.000 0.447 39 E N 0.388 120.413 120.200 -0.292 0.000 2.472 39 E HA -0.103 4.254 4.350 0.012 0.000 0.200 39 E C 0.896 177.396 176.600 -0.168 0.000 1.046 39 E CA 0.570 56.848 56.400 -0.204 0.000 0.871 39 E CB -0.086 29.524 29.700 -0.150 0.000 0.806 39 E HN 0.360 nan 8.360 nan 0.000 0.533 40 N N 0.521 119.107 118.700 -0.190 0.000 2.236 40 N HA 0.008 4.755 4.740 0.012 0.000 0.196 40 N C -0.639 174.747 175.510 -0.206 0.000 1.114 40 N CA 0.007 52.962 53.050 -0.159 0.000 0.859 40 N CB 0.213 38.622 38.487 -0.130 0.000 0.982 40 N HN 0.148 nan 8.380 nan 0.000 0.493 41 N N 0.602 119.109 118.700 -0.323 0.000 2.727 41 N HA -0.166 4.581 4.740 0.012 0.000 0.251 41 N C -1.138 173.972 175.510 -0.667 0.000 1.040 41 N CA 0.345 53.092 53.050 -0.505 0.000 0.712 41 N CB -1.134 37.262 38.487 -0.151 0.000 0.912 41 N HN 0.307 nan 8.380 nan 0.000 0.545 42 I N 1.384 121.536 120.570 -0.697 0.000 2.382 42 I HA 0.375 4.552 4.170 0.012 0.000 0.285 42 I C -0.208 175.621 176.117 -0.479 0.000 1.007 42 I CA -0.589 60.457 61.300 -0.423 0.000 1.142 42 I CB 0.435 38.322 38.000 -0.188 0.000 1.289 42 I HN -0.020 nan 8.210 nan 0.000 0.453 43 F N 3.919 123.776 119.950 -0.155 0.000 2.497 43 F HA 0.436 4.969 4.527 0.009 0.000 0.331 43 F C 0.577 176.277 175.800 -0.167 0.000 1.060 43 F CA -1.077 56.730 58.000 -0.321 0.000 0.989 43 F CB 0.563 39.033 39.000 -0.883 0.000 1.245 43 F HN 0.297 nan 8.300 nan 0.000 0.486 44 N N 2.267 120.988 118.700 0.034 0.000 2.500 44 N HA 0.221 4.968 4.740 0.012 0.000 0.236 44 N C -0.768 174.821 175.510 0.131 0.000 1.022 44 N CA -0.242 52.837 53.050 0.048 0.000 0.935 44 N CB 1.069 39.547 38.487 -0.015 0.000 1.147 44 N HN 0.673 nan 8.380 nan 0.000 0.512 45 M N 2.516 122.218 119.600 0.171 0.000 2.180 45 M HA 0.291 4.778 4.480 0.012 0.000 0.358 45 M C -0.982 175.263 176.300 -0.092 0.000 1.233 45 M CA -0.450 54.909 55.300 0.099 0.000 1.114 45 M CB 0.723 33.323 32.600 0.001 0.000 1.594 45 M HN -0.038 nan 8.290 nan 0.000 0.467 46 V N 6.061 125.881 119.914 -0.158 0.000 2.432 46 V HA 0.247 4.374 4.120 0.012 0.000 0.275 46 V C -0.145 175.806 176.094 -0.239 0.000 1.043 46 V CA -0.617 61.560 62.300 -0.206 0.000 0.925 46 V CB 1.327 33.029 31.823 -0.202 0.000 0.985 46 V HN 0.720 nan 8.190 nan 0.000 0.466 47 V N 5.517 125.283 119.914 -0.247 0.000 2.461 47 V HA 0.231 4.358 4.120 0.012 0.000 0.275 47 V C 0.831 176.799 176.094 -0.210 0.000 1.047 47 V CA 0.078 62.229 62.300 -0.248 0.000 0.955 47 V CB 1.284 32.949 31.823 -0.263 0.000 0.988 47 V HN 0.999 nan 8.190 nan 0.000 0.471 48 E N 3.808 123.900 120.200 -0.180 0.000 2.206 48 E HA 0.333 4.690 4.350 0.012 0.000 0.195 48 E C -0.123 176.413 176.600 -0.106 0.000 0.935 48 E CA 0.411 56.735 56.400 -0.127 0.000 0.875 48 E CB 0.624 30.267 29.700 -0.094 0.000 0.841 48 E HN 0.578 nan 8.360 nan 0.000 0.477 49 I N 2.333 122.821 120.570 -0.138 0.000 2.468 49 I HA 0.271 4.448 4.170 0.012 0.000 0.284 49 I C -2.537 173.494 176.117 -0.144 0.000 1.038 49 I CA -2.670 58.528 61.300 -0.171 0.000 1.083 49 I CB 1.948 39.697 38.000 -0.419 0.000 1.223 49 I HN -0.185 nan 8.210 nan 0.000 0.443 50 P HA 0.035 nan 4.420 nan 0.000 0.269 50 P C -0.425 176.829 177.300 -0.077 0.000 1.217 50 P CA -0.306 62.764 63.100 -0.052 0.000 0.783 50 P CB 0.538 32.250 31.700 0.020 0.000 0.898 51 R N 1.573 121.992 120.500 -0.136 0.000 2.679 51 R HA 0.055 4.402 4.340 0.012 0.000 0.269 51 R C -0.106 176.134 176.300 -0.100 0.000 1.076 51 R CA -0.111 55.830 56.100 -0.264 0.000 1.160 51 R CB -0.084 29.873 30.300 -0.572 0.000 1.054 51 R HN 0.486 nan 8.270 nan 0.000 0.507 52 W N 1.039 122.270 121.300 -0.114 0.000 5.121 52 W HA -0.229 4.438 4.660 0.012 0.000 0.372 52 W C -0.302 176.024 176.519 -0.323 0.000 1.394 52 W CA 1.133 58.304 57.345 -0.291 0.000 0.885 52 W CB -2.769 26.540 29.460 -0.252 0.000 2.520 52 W HN 0.708 nan 8.180 nan 0.000 1.455 53 T N -2.899 111.695 114.554 0.067 0.000 2.916 53 T HA 0.700 5.057 4.350 0.012 0.000 0.292 53 T C 0.700 175.544 174.700 0.240 0.000 1.064 53 T CA -0.052 62.116 62.100 0.114 0.000 1.011 53 T CB 2.161 71.099 68.868 0.117 0.000 1.152 53 T HN -0.096 nan 8.240 nan 0.000 0.510 54 N N -0.100 118.771 118.700 0.286 0.000 2.360 54 N HA 0.369 5.116 4.740 0.012 0.000 0.211 54 N C 0.452 176.203 175.510 0.402 0.000 1.147 54 N CA -0.105 53.177 53.050 0.387 0.000 0.866 54 N CB 0.393 39.112 38.487 0.386 0.000 1.206 54 N HN 0.923 nan 8.380 nan 0.000 0.478 55 A N 1.248 124.244 122.820 0.294 0.000 2.520 55 A HA 0.073 4.400 4.320 0.012 0.000 0.245 55 A C 0.342 177.914 177.584 -0.020 0.000 1.072 55 A CA 0.248 52.239 52.037 -0.077 0.000 0.761 55 A CB 0.180 19.075 19.000 -0.176 0.000 1.004 55 A HN -0.010 nan 8.150 nan 0.000 0.499 56 K N 3.262 123.625 120.400 -0.062 0.000 2.142 56 K HA 0.208 4.535 4.320 0.012 0.000 0.250 56 K C -0.976 175.602 176.600 -0.036 0.000 1.148 56 K CA -0.218 56.081 56.287 0.021 0.000 1.040 56 K CB -0.291 32.254 32.500 0.075 0.000 1.569 56 K HN 0.502 nan 8.250 nan 0.000 0.361 57 L N 2.333 123.530 121.223 -0.044 0.000 2.326 57 L HA 0.366 4.713 4.340 0.012 0.000 0.278 57 L C 0.465 177.312 176.870 -0.039 0.000 1.092 57 L CA 0.117 54.940 54.840 -0.028 0.000 0.810 57 L CB 0.839 42.903 42.059 0.009 0.000 1.153 57 L HN 0.407 nan 8.230 nan 0.000 0.439 58 E N 2.102 122.274 120.200 -0.048 0.000 2.356 58 E HA 0.427 4.784 4.350 0.012 0.000 0.275 58 E C -1.020 175.519 176.600 -0.103 0.000 0.904 58 E CA -0.848 55.516 56.400 -0.060 0.000 0.757 58 E CB 2.642 32.322 29.700 -0.033 0.000 1.232 58 E HN 0.355 nan 8.360 nan 0.000 0.442 59 I N 1.711 122.199 120.570 -0.137 0.000 2.587 59 I HA -0.028 4.149 4.170 0.012 0.000 0.284 59 I C 0.737 176.763 176.117 -0.152 0.000 1.134 59 I CA 0.733 61.929 61.300 -0.173 0.000 1.410 59 I CB 0.661 38.517 38.000 -0.239 0.000 1.392 59 I HN 0.276 nan 8.210 nan 0.000 0.545 60 T N 6.888 121.369 114.554 -0.122 0.000 2.738 60 T HA 0.133 4.490 4.350 0.012 0.000 0.294 60 T C 1.216 175.894 174.700 -0.036 0.000 0.914 60 T CA -0.338 61.717 62.100 -0.074 0.000 1.052 60 T CB 0.135 68.963 68.868 -0.067 0.000 0.897 60 T HN 0.567 nan 8.240 nan 0.000 0.522 61 K N 3.124 123.512 120.400 -0.020 0.000 2.209 61 K HA -0.104 4.223 4.320 0.012 0.000 0.204 61 K C 1.440 178.107 176.600 0.111 0.000 1.048 61 K CA 1.343 57.674 56.287 0.073 0.000 0.940 61 K CB 0.182 32.742 32.500 0.100 0.000 0.729 61 K HN 0.559 nan 8.250 nan 0.000 0.451 62 E N 0.419 120.661 120.200 0.069 0.000 2.479 62 E HA 0.069 4.426 4.350 0.012 0.000 0.193 62 E C -0.397 176.239 176.600 0.060 0.000 1.049 62 E CA 0.234 56.674 56.400 0.067 0.000 0.870 62 E CB 0.411 30.141 29.700 0.050 0.000 0.944 62 E HN 0.179 nan 8.360 nan 0.000 0.492 63 E N 0.227 120.462 120.200 0.058 0.000 2.212 63 E HA 0.232 4.589 4.350 0.012 0.000 0.268 63 E C -0.673 175.982 176.600 0.091 0.000 0.902 63 E CA -0.492 55.945 56.400 0.062 0.000 0.779 63 E CB 1.645 31.368 29.700 0.038 0.000 1.172 63 E HN -0.063 nan 8.360 nan 0.000 0.409 64 T N 3.493 118.106 114.554 0.097 0.000 2.908 64 T HA 0.014 4.371 4.350 0.012 0.000 0.301 64 T C 1.173 175.963 174.700 0.149 0.000 1.019 64 T CA 0.525 62.688 62.100 0.106 0.000 1.152 64 T CB -0.042 68.871 68.868 0.073 0.000 0.966 64 T HN 0.545 nan 8.240 nan 0.000 0.540 65 L N 1.762 123.072 121.223 0.145 0.000 4.884 65 L HA -0.279 4.068 4.340 0.012 0.000 0.430 65 L C 0.507 177.465 176.870 0.148 0.000 1.087 65 L CA 0.272 55.212 54.840 0.166 0.000 1.033 65 L CB -2.043 40.135 42.059 0.199 0.000 2.030 65 L HN 0.884 nan 8.230 nan 0.000 0.762 66 N N -1.762 117.001 118.700 0.106 0.000 2.678 66 N HA -0.136 4.610 4.740 0.012 0.000 0.268 66 N C -2.215 173.260 175.510 -0.058 0.000 1.010 66 N CA 0.718 53.787 53.050 0.032 0.000 0.784 66 N CB -0.720 37.793 38.487 0.042 0.000 0.905 66 N HN 0.411 nan 8.380 nan 0.000 0.552 67 P HA 0.067 nan 4.420 nan 0.000 0.271 67 P C 0.279 177.393 177.300 -0.311 0.000 1.233 67 P CA 0.006 62.861 63.100 -0.408 0.000 0.789 67 P CB 0.734 31.894 31.700 -0.899 0.000 0.951 68 I N 2.136 122.503 120.570 -0.338 0.000 2.312 68 I HA 0.260 4.437 4.170 0.012 0.000 0.291 68 I C 0.841 176.787 176.117 -0.286 0.000 1.031 68 I CA -0.236 60.915 61.300 -0.248 0.000 1.293 68 I CB -0.115 37.766 38.000 -0.199 0.000 1.403 68 I HN 0.252 nan 8.210 nan 0.000 0.484 69 I N 2.398 122.858 120.570 -0.183 0.000 3.206 69 I HA 0.558 4.735 4.170 0.012 0.000 0.313 69 I C -0.582 175.517 176.117 -0.029 0.000 1.103 69 I CA -1.097 60.128 61.300 -0.125 0.000 0.985 69 I CB 1.593 39.529 38.000 -0.106 0.000 1.240 69 I HN 0.433 nan 8.210 nan 0.000 0.464 70 Q N 1.705 121.519 119.800 0.023 0.000 2.267 70 Q HA 0.183 4.530 4.340 0.012 0.000 0.255 70 Q C -0.853 175.122 176.000 -0.041 0.000 0.923 70 Q CA -0.466 55.328 55.803 -0.014 0.000 0.925 70 Q CB 1.118 29.839 28.738 -0.028 0.000 1.195 70 Q HN 0.659 nan 8.270 nan 0.000 0.417 71 D N 1.520 121.889 120.400 -0.051 0.000 2.368 71 D HA 0.123 4.770 4.640 0.012 0.000 0.240 71 D C -1.001 175.275 176.300 -0.040 0.000 1.169 71 D CA 0.448 54.429 54.000 -0.032 0.000 0.906 71 D CB 0.959 41.752 40.800 -0.012 0.000 1.187 71 D HN 0.426 nan 8.370 nan 0.000 0.435 72 T N 1.246 115.790 114.554 -0.016 0.000 2.824 72 T HA 0.710 5.067 4.350 0.012 0.000 0.282 72 T C -0.874 173.827 174.700 0.003 0.000 0.993 72 T CA -0.628 61.468 62.100 -0.006 0.000 0.967 72 T CB 1.495 70.365 68.868 0.003 0.000 0.960 72 T HN 0.408 nan 8.240 nan 0.000 0.441 73 A N 3.286 126.112 122.820 0.010 0.000 2.340 73 A HA 0.657 4.984 4.320 0.012 0.000 0.297 73 A C 0.039 177.633 177.584 0.016 0.000 1.195 73 A CA -0.839 51.205 52.037 0.010 0.000 0.769 73 A CB 0.226 19.230 19.000 0.007 0.000 1.163 73 A HN 0.865 nan 8.150 nan 0.000 0.472 74 K N 1.716 122.123 120.400 0.012 0.000 3.419 74 K HA -0.222 4.105 4.320 0.012 0.000 0.272 74 K C 1.095 177.708 176.600 0.021 0.000 0.973 74 K CA 0.926 57.221 56.287 0.014 0.000 0.749 74 K CB -1.576 30.932 32.500 0.013 0.000 1.403 74 K HN 2.336 nan 8.250 nan 0.000 0.456 75 G N -0.241 108.571 108.800 0.021 0.000 2.220 75 G HA2 -0.383 3.584 3.960 0.012 0.000 0.269 75 G HA3 -0.383 3.584 3.960 0.012 0.000 0.269 75 G C 0.061 174.981 174.900 0.032 0.000 0.977 75 G CA 1.196 46.311 45.100 0.024 0.000 0.634 75 G HN 0.412 nan 8.290 nan 0.000 0.539 76 K N -0.316 120.106 120.400 0.038 0.000 2.208 76 K HA 0.655 4.982 4.320 0.012 0.000 0.247 76 K C 0.582 177.210 176.600 0.048 0.000 0.953 76 K CA -1.029 55.291 56.287 0.055 0.000 0.837 76 K CB 1.523 34.066 32.500 0.071 0.000 1.131 76 K HN 0.105 nan 8.250 nan 0.000 0.431 77 L N 2.870 124.128 121.223 0.058 0.000 2.559 77 L HA 0.074 4.421 4.340 0.012 0.000 0.274 77 L C 0.764 177.611 176.870 -0.040 0.000 1.205 77 L CA 0.278 55.110 54.840 -0.013 0.000 0.907 77 L CB 0.053 42.115 42.059 0.005 0.000 1.153 77 L HN 0.461 nan 8.230 nan 0.000 0.490 78 R N 3.463 123.881 120.500 -0.137 0.000 2.410 78 R HA 0.502 4.848 4.340 0.012 0.000 0.288 78 R C -1.538 174.615 176.300 -0.246 0.000 1.051 78 R CA -0.336 55.716 56.100 -0.080 0.000 1.021 78 R CB 0.719 30.999 30.300 -0.032 0.000 1.032 78 R HN 0.342 nan 8.270 nan 0.000 0.481 79 F N 2.701 122.696 119.950 0.075 0.000 2.574 79 F HA 0.276 4.809 4.527 0.011 0.000 0.313 79 F C -0.345 175.510 175.800 0.091 0.000 1.130 79 F CA -0.764 57.294 58.000 0.096 0.000 0.936 79 F CB 1.990 41.041 39.000 0.084 0.000 1.219 79 F HN 0.120 nan 8.300 nan 0.000 0.445 80 V N 4.047 124.142 119.914 0.301 0.000 2.732 80 V HA 0.469 4.596 4.120 0.012 0.000 0.297 80 V C 0.209 176.390 176.094 0.145 0.000 1.060 80 V CA -0.776 61.623 62.300 0.165 0.000 1.038 80 V CB 1.072 32.985 31.823 0.150 0.000 1.003 80 V HN 0.512 nan 8.190 nan 0.000 0.481 81 R N 2.580 123.099 120.500 0.032 0.000 2.500 81 R HA 0.349 4.696 4.340 0.012 0.000 0.277 81 R C -0.262 176.108 176.300 0.116 0.000 1.026 81 R CA -0.912 55.230 56.100 0.070 0.000 1.058 81 R CB 0.127 30.307 30.300 -0.199 0.000 1.078 81 R HN 0.598 nan 8.270 nan 0.000 0.509 82 N N 0.972 119.855 118.700 0.306 0.000 2.405 82 N HA 0.055 4.802 4.740 0.012 0.000 0.260 82 N C -0.651 175.176 175.510 0.529 0.000 1.152 82 N CA 0.154 53.447 53.050 0.404 0.000 0.948 82 N CB 0.390 39.069 38.487 0.321 0.000 1.111 82 N HN 0.361 nan 8.380 nan 0.000 0.485 83 C N 4.043 123.551 119.300 0.348 0.000 2.250 83 C HA 0.264 4.731 4.460 0.012 0.000 0.319 83 C C 0.677 175.715 174.990 0.079 0.000 1.124 83 C CA -1.256 57.871 59.018 0.182 0.000 1.527 83 C CB -1.833 25.884 27.740 -0.038 0.000 2.001 83 C HN 0.626 nan 8.230 nan 0.000 0.435 84 F N 5.941 125.567 119.950 -0.539 0.000 2.547 84 F HA 0.032 4.568 4.527 0.014 0.000 0.386 84 F C -1.164 174.243 175.800 -0.655 0.000 1.031 84 F CA -0.479 56.869 58.000 -1.087 0.000 1.255 84 F CB 0.713 38.424 39.000 -2.149 0.000 0.947 84 F HN 0.461 nan 8.300 nan 0.000 0.574 85 P HA 0.025 nan 4.420 nan 0.000 0.256 85 P C -0.703 176.382 177.300 -0.358 0.000 1.384 85 P CA 0.467 62.648 63.100 -1.530 0.000 0.879 85 P CB -0.124 30.807 31.700 -1.282 0.000 1.403 86 H N -0.070 119.142 119.070 0.237 0.000 2.495 86 H HA 0.293 4.856 4.556 0.010 0.000 0.350 86 H C -0.167 175.455 175.328 0.490 0.000 1.202 86 H CA -0.114 56.156 56.048 0.370 0.000 1.322 86 H CB 1.106 31.107 29.762 0.398 0.000 1.544 86 H HN 0.170 nan 8.280 nan 0.000 0.565 87 H N 0.054 119.358 119.070 0.391 0.000 2.953 87 H HA 0.332 4.895 4.556 0.011 0.000 0.290 87 H C 0.537 176.059 175.328 0.323 0.000 1.113 87 H CA 0.098 56.258 56.048 0.187 0.000 1.454 87 H CB 0.019 29.733 29.762 -0.081 0.000 1.525 87 H HN 1.010 nan 8.280 nan 0.000 0.505 88 G N 2.936 111.904 108.800 0.280 0.000 2.564 88 G HA2 -0.367 3.600 3.960 0.012 0.000 0.273 88 G HA3 -0.367 3.600 3.960 0.012 0.000 0.273 88 G C -0.784 174.248 174.900 0.219 0.000 1.242 88 G CA 0.080 45.303 45.100 0.204 0.000 0.951 88 G HN 0.633 nan 8.290 nan 0.000 0.564 89 Y N 1.016 121.324 120.300 0.014 0.000 2.544 89 Y HA 0.340 4.896 4.550 0.010 0.000 0.330 89 Y C 1.997 177.605 175.900 -0.487 0.000 1.136 89 Y CA 0.786 58.658 58.100 -0.380 0.000 1.417 89 Y CB 0.620 38.882 38.460 -0.330 0.000 1.229 89 Y HN 0.610 nan 8.280 nan 0.000 0.532 90 I N 0.035 120.129 120.570 -0.794 0.000 3.749 90 I HA 0.230 4.406 4.170 0.012 0.000 0.314 90 I C -0.586 174.993 176.117 -0.897 0.000 1.267 90 I CA 0.247 61.085 61.300 -0.771 0.000 1.169 90 I CB -0.380 37.139 38.000 -0.802 0.000 1.009 90 I HN 0.533 nan 8.210 nan 0.000 0.444 91 H N -0.550 118.279 119.070 -0.402 0.000 3.046 91 H HA 0.430 4.991 4.556 0.009 0.000 0.361 91 H C -0.740 174.447 175.328 -0.234 0.000 1.235 91 H CA -0.984 54.883 56.048 -0.303 0.000 1.146 91 H CB 0.733 30.379 29.762 -0.193 0.000 1.859 91 H HN 0.018 nan 8.280 nan 0.000 0.548 92 N N 1.305 119.949 118.700 -0.094 0.000 2.513 92 N HA 0.027 4.773 4.740 0.012 0.000 0.268 92 N C -1.092 174.367 175.510 -0.084 0.000 1.180 92 N CA 0.380 53.358 53.050 -0.120 0.000 0.948 92 N CB 1.050 39.454 38.487 -0.139 0.000 1.083 92 N HN 0.464 nan 8.380 nan 0.000 0.455 93 Y N 0.146 120.284 120.300 -0.270 0.000 2.425 93 Y HA 0.595 5.150 4.550 0.010 0.000 0.344 93 Y C 0.250 175.971 175.900 -0.298 0.000 0.969 93 Y CA -0.319 57.603 58.100 -0.298 0.000 1.052 93 Y CB 1.391 39.598 38.460 -0.422 0.000 1.215 93 Y HN 0.611 nan 8.280 nan 0.000 0.451 94 G N 1.819 110.155 108.800 -0.772 0.000 2.588 94 G HA2 0.720 4.687 3.960 0.012 0.000 0.281 94 G HA3 0.720 4.687 3.960 0.012 0.000 0.281 94 G C -1.969 172.530 174.900 -0.670 0.000 1.223 94 G CA -0.290 44.485 45.100 -0.542 0.000 0.871 94 G HN 1.039 nan 8.290 nan 0.000 0.492 95 A N -1.370 121.147 122.820 -0.504 0.000 2.593 95 A HA 0.795 5.122 4.320 0.012 0.000 0.290 95 A C -1.938 175.397 177.584 -0.415 0.000 1.126 95 A CA -0.609 51.129 52.037 -0.498 0.000 0.695 95 A CB 1.220 20.027 19.000 -0.321 0.000 1.290 95 A HN 0.701 nan 8.150 nan 0.000 0.414 96 F N 1.280 121.077 119.950 -0.255 0.000 2.410 96 F HA 0.507 5.039 4.527 0.009 0.000 0.349 96 F C -1.925 173.741 175.800 -0.225 0.000 1.117 96 F CA -2.516 55.327 58.000 -0.261 0.000 1.104 96 F CB 0.972 39.774 39.000 -0.331 0.000 1.122 96 F HN 0.218 nan 8.300 nan 0.000 0.483 97 P HA 0.035 nan 4.420 nan 0.000 0.271 97 P C -0.641 176.498 177.300 -0.267 0.000 1.244 97 P CA -0.001 63.038 63.100 -0.101 0.000 0.793 97 P CB 0.380 31.994 31.700 -0.143 0.000 0.984 98 Q N -3.079 116.407 119.800 -0.523 0.000 2.481 98 Q HA -0.174 4.173 4.340 0.012 0.000 0.272 98 Q C 0.051 175.734 176.000 -0.529 0.000 1.157 98 Q CA 1.114 56.099 55.803 -1.364 0.000 0.935 98 Q CB -2.626 25.304 28.738 -1.348 0.000 1.338 98 Q HN 0.780 nan 8.270 nan 0.000 0.494 99 T N -3.636 110.909 114.554 -0.016 0.000 2.926 99 T HA 0.733 5.090 4.350 0.012 0.000 0.289 99 T C -1.296 173.800 174.700 0.660 0.000 1.054 99 T CA -0.729 61.564 62.100 0.321 0.000 1.015 99 T CB 2.493 71.478 68.868 0.196 0.000 1.167 99 T HN 0.332 nan 8.240 nan 0.000 0.526 100 W N 1.015 122.542 121.300 0.378 0.000 4.000 100 W HA 0.364 5.032 4.660 0.012 0.000 0.302 100 W C -1.647 175.044 176.519 0.288 0.000 1.206 100 W CA -0.840 56.740 57.345 0.392 0.000 1.286 100 W CB 1.159 30.888 29.460 0.448 0.000 1.234 100 W HN 0.769 nan 8.180 nan 0.000 0.477 101 E N 3.816 124.078 120.200 0.103 0.000 2.052 101 E HA 0.029 4.386 4.350 0.012 0.000 0.283 101 E C -0.284 176.044 176.600 -0.452 0.000 1.071 101 E CA -0.155 56.237 56.400 -0.013 0.000 0.851 101 E CB 1.052 30.794 29.700 0.070 0.000 1.066 101 E HN 0.269 nan 8.360 nan 0.000 0.396 102 D N 5.122 125.304 120.400 -0.363 0.000 2.389 102 D HA -0.015 4.632 4.640 0.012 0.000 0.263 102 D C -1.380 174.736 176.300 -0.307 0.000 1.255 102 D CA -1.483 52.126 54.000 -0.652 0.000 0.914 102 D CB 1.152 41.734 40.800 -0.362 0.000 1.116 102 D HN 0.177 nan 8.370 nan 0.000 0.502 103 P HA -0.088 nan 4.420 nan 0.000 0.217 103 P C 0.694 177.950 177.300 -0.073 0.000 1.151 103 P CA 0.673 63.669 63.100 -0.174 0.000 0.828 103 P CB 0.423 32.087 31.700 -0.059 0.000 0.788 104 N N -0.355 118.306 118.700 -0.066 0.000 2.521 104 N HA 0.055 4.802 4.740 0.012 0.000 0.188 104 N C 0.038 175.552 175.510 0.008 0.000 1.146 104 N CA 0.449 53.496 53.050 -0.004 0.000 0.893 104 N CB 0.346 38.850 38.487 0.030 0.000 0.975 104 N HN 0.100 nan 8.380 nan 0.000 0.451 105 V N -0.239 119.690 119.914 0.025 0.000 2.851 105 V HA 0.151 4.278 4.120 0.012 0.000 0.307 105 V C -0.603 175.593 176.094 0.170 0.000 1.129 105 V CA -1.016 61.319 62.300 0.057 0.000 0.932 105 V CB 2.310 34.133 31.823 -0.000 0.000 1.024 105 V HN -0.032 nan 8.190 nan 0.000 0.426 106 S N 3.988 119.769 115.700 0.135 0.000 2.439 106 S HA 0.406 4.883 4.470 0.012 0.000 0.282 106 S C -0.096 174.650 174.600 0.243 0.000 1.170 106 S CA -0.461 57.830 58.200 0.152 0.000 1.054 106 S CB -0.121 63.117 63.200 0.064 0.000 0.956 106 S HN 0.757 nan 8.310 nan 0.000 0.490 107 H N 5.571 124.657 119.070 0.026 0.000 2.803 107 H HA 0.144 4.706 4.556 0.011 0.000 0.330 107 H C -1.436 173.944 175.328 0.087 0.000 1.057 107 H CA -2.042 54.053 56.048 0.079 0.000 1.458 107 H CB 0.742 30.585 29.762 0.136 0.000 1.470 107 H HN 0.557 nan 8.280 nan 0.000 0.560 108 P HA -0.135 nan 4.420 nan 0.000 0.220 108 P C 0.923 178.335 177.300 0.186 0.000 1.148 108 P CA 1.031 64.226 63.100 0.159 0.000 0.803 108 P CB 0.458 32.233 31.700 0.125 0.000 0.782 109 E N -0.226 120.140 120.200 0.277 0.000 2.030 109 E HA -0.030 4.327 4.350 0.012 0.000 0.189 109 E C 0.941 177.629 176.600 0.146 0.000 0.974 109 E CA 1.013 57.626 56.400 0.354 0.000 0.807 109 E CB -0.763 29.338 29.700 0.667 0.000 0.771 109 E HN 0.297 nan 8.360 nan 0.000 0.451 110 T N -1.232 113.362 114.554 0.066 0.000 2.918 110 T HA 0.397 4.753 4.350 0.012 0.000 0.283 110 T C 0.015 174.671 174.700 -0.073 0.000 1.001 110 T CA -0.788 61.215 62.100 -0.161 0.000 1.041 110 T CB 1.301 70.004 68.868 -0.275 0.000 1.028 110 T HN -0.181 nan 8.240 nan 0.000 0.511 111 K N 1.429 121.776 120.400 -0.089 0.000 2.778 111 K HA 0.631 4.958 4.320 0.012 0.000 0.238 111 K C -0.386 176.182 176.600 -0.053 0.000 1.233 111 K CA -0.390 55.878 56.287 -0.032 0.000 1.195 111 K CB 0.403 32.888 32.500 -0.025 0.000 1.743 111 K HN 0.776 nan 8.250 nan 0.000 0.418 112 A N 0.072 122.843 122.820 -0.081 0.000 2.606 112 A HA 0.550 4.877 4.320 0.012 0.000 0.293 112 A C -0.370 177.102 177.584 -0.187 0.000 1.082 112 A CA -0.937 51.026 52.037 -0.123 0.000 0.685 112 A CB 0.795 19.693 19.000 -0.170 0.000 1.284 112 A HN 0.186 nan 8.150 nan 0.000 0.408 113 V N 0.022 119.845 119.914 -0.151 0.000 3.139 113 V HA 0.602 4.729 4.120 0.012 0.000 0.307 113 V C 0.894 176.771 176.094 -0.361 0.000 1.095 113 V CA 0.236 62.435 62.300 -0.167 0.000 1.160 113 V CB 0.163 31.938 31.823 -0.081 0.000 1.003 113 V HN 1.668 nan 8.190 nan 0.000 0.489 114 G N 1.272 109.850 108.800 -0.369 0.000 2.606 114 G HA2 0.280 4.247 3.960 0.012 0.000 0.252 114 G HA3 0.280 4.247 3.960 0.012 0.000 0.252 114 G C 0.441 175.223 174.900 -0.196 0.000 1.206 114 G CA 0.308 45.192 45.100 -0.361 0.000 0.861 114 G HN 1.145 nan 8.290 nan 0.000 0.561 115 D N -0.981 119.336 120.400 -0.138 0.000 2.328 115 D HA -0.063 4.584 4.640 0.012 0.000 0.226 115 D C 0.832 177.129 176.300 -0.005 0.000 1.066 115 D CA -0.322 53.638 54.000 -0.066 0.000 0.861 115 D CB -0.342 40.426 40.800 -0.053 0.000 0.912 115 D HN 0.345 nan 8.370 nan 0.000 0.521 116 N N 0.532 119.220 118.700 -0.020 0.000 2.780 116 N HA -0.157 4.590 4.740 0.012 0.000 0.247 116 N C -1.634 174.079 175.510 0.338 0.000 1.076 116 N CA 0.936 54.086 53.050 0.166 0.000 0.688 116 N CB -1.070 37.564 38.487 0.245 0.000 0.957 116 N HN 0.386 nan 8.380 nan 0.000 0.551 117 D N -1.866 118.722 120.400 0.313 0.000 2.671 117 D HA 0.377 5.024 4.640 0.012 0.000 0.273 117 D C -2.747 173.698 176.300 0.242 0.000 1.264 117 D CA -0.937 53.200 54.000 0.228 0.000 0.788 117 D CB 1.230 42.063 40.800 0.056 0.000 1.324 117 D HN -0.133 nan 8.370 nan 0.000 0.424 118 P HA 0.095 nan 4.420 nan 0.000 0.266 118 P C 0.144 177.461 177.300 0.029 0.000 1.193 118 P CA -0.028 63.101 63.100 0.049 0.000 0.770 118 P CB 0.512 32.104 31.700 -0.179 0.000 0.836 119 I N 2.359 122.965 120.570 0.060 0.000 2.892 119 I HA -0.025 4.152 4.170 0.012 0.000 0.287 119 I C 0.173 176.186 176.117 -0.172 0.000 1.205 119 I CA 0.488 61.794 61.300 0.010 0.000 1.409 119 I CB 0.370 38.400 38.000 0.050 0.000 1.367 119 I HN 0.250 nan 8.210 nan 0.000 0.597 120 D N 6.408 126.685 120.400 -0.206 0.000 2.163 120 D HA 0.413 5.059 4.640 0.012 0.000 0.248 120 D C -0.854 175.110 176.300 -0.560 0.000 1.035 120 D CA -0.105 53.651 54.000 -0.406 0.000 0.872 120 D CB 2.116 42.751 40.800 -0.276 0.000 1.183 120 D HN 0.193 nan 8.370 nan 0.000 0.445 121 V N 1.762 121.198 119.914 -0.797 0.000 2.604 121 V HA 0.373 4.500 4.120 0.012 0.000 0.305 121 V C 0.055 175.749 176.094 -0.667 0.000 1.043 121 V CA -0.912 60.930 62.300 -0.764 0.000 0.888 121 V CB 1.891 33.110 31.823 -1.008 0.000 0.995 121 V HN 0.334 nan 8.190 nan 0.000 0.429 122 L N 3.634 124.566 121.223 -0.484 0.000 2.272 122 L HA 0.487 4.834 4.340 0.012 0.000 0.284 122 L C 0.334 177.004 176.870 -0.333 0.000 1.045 122 L CA -0.135 54.452 54.840 -0.423 0.000 0.842 122 L CB 0.956 42.640 42.059 -0.624 0.000 1.224 122 L HN 0.656 nan 8.230 nan 0.000 0.430 123 E N 4.965 125.011 120.200 -0.257 0.000 2.052 123 E HA 0.090 4.447 4.350 0.012 0.000 0.283 123 E C 0.664 177.166 176.600 -0.163 0.000 1.071 123 E CA -0.353 55.934 56.400 -0.190 0.000 0.851 123 E CB 1.193 30.796 29.700 -0.163 0.000 1.066 123 E HN 0.697 nan 8.360 nan 0.000 0.396 124 I N 1.823 122.275 120.570 -0.198 0.000 3.686 124 I HA 0.296 4.473 4.170 0.012 0.000 0.308 124 I C 0.846 176.842 176.117 -0.202 0.000 1.254 124 I CA -0.539 60.606 61.300 -0.258 0.000 1.175 124 I CB -0.040 37.663 38.000 -0.495 0.000 1.009 124 I HN 0.249 nan 8.210 nan 0.000 0.459 125 G N 1.909 110.656 108.800 -0.088 0.000 2.684 125 G HA2 0.022 3.989 3.960 0.012 0.000 0.255 125 G HA3 0.022 3.989 3.960 0.012 0.000 0.255 125 G C 0.767 175.684 174.900 0.028 0.000 1.219 125 G CA 0.184 45.294 45.100 0.016 0.000 0.901 125 G HN 0.641 nan 8.290 nan 0.000 0.548 126 E N -1.261 118.984 120.200 0.074 0.000 2.299 126 E HA -0.020 4.337 4.350 0.012 0.000 0.193 126 E C 0.379 176.994 176.600 0.025 0.000 0.998 126 E CA 0.575 57.014 56.400 0.065 0.000 0.851 126 E CB -0.036 29.720 29.700 0.093 0.000 0.795 126 E HN 0.273 nan 8.360 nan 0.000 0.492 127 T N 1.994 116.561 114.554 0.021 0.000 2.856 127 T HA 0.333 4.690 4.350 0.012 0.000 0.292 127 T C 0.254 174.949 174.700 -0.009 0.000 0.980 127 T CA -0.445 61.670 62.100 0.025 0.000 1.091 127 T CB 1.136 70.031 68.868 0.044 0.000 0.936 127 T HN 0.082 nan 8.240 nan 0.000 0.503 128 I N 3.016 123.591 120.570 0.008 0.000 2.533 128 I HA 0.303 4.480 4.170 0.012 0.000 0.284 128 I C 1.053 177.192 176.117 0.036 0.000 1.109 128 I CA -0.303 60.991 61.300 -0.012 0.000 1.412 128 I CB 0.494 38.520 38.000 0.043 0.000 1.396 128 I HN 0.720 nan 8.210 nan 0.000 0.543 129 A N 6.948 129.767 122.820 -0.003 0.000 2.251 129 A HA 0.533 4.860 4.320 0.012 0.000 0.278 129 A C -0.691 176.948 177.584 0.093 0.000 1.206 129 A CA -0.016 52.029 52.037 0.013 0.000 0.822 129 A CB 0.361 19.300 19.000 -0.101 0.000 1.187 129 A HN 0.688 nan 8.150 nan 0.000 0.504 130 Y N -2.971 117.325 120.300 -0.007 0.000 2.570 130 Y HA 0.664 5.221 4.550 0.012 0.000 0.345 130 Y C -0.034 175.866 175.900 0.001 0.000 1.014 130 Y CA -1.047 57.058 58.100 0.009 0.000 1.063 130 Y CB 0.267 38.742 38.460 0.025 0.000 1.272 130 Y HN 0.427 nan 8.280 nan 0.000 0.477 131 T N 2.575 117.159 114.554 0.049 0.000 2.817 131 T HA 0.393 4.750 4.350 0.012 0.000 0.295 131 T C 1.089 175.751 174.700 -0.063 0.000 0.958 131 T CA 1.504 63.594 62.100 -0.016 0.000 1.157 131 T CB -0.059 68.872 68.868 0.105 0.000 0.898 131 T HN 1.474 nan 8.240 nan 0.000 0.536 132 G N 3.048 111.744 108.800 -0.173 0.000 2.195 132 G HA2 -0.243 3.724 3.960 0.012 0.000 0.246 132 G HA3 -0.243 3.724 3.960 0.012 0.000 0.246 132 G C 0.169 174.917 174.900 -0.253 0.000 0.984 132 G CA 0.027 45.037 45.100 -0.150 0.000 0.633 132 G HN 0.764 nan 8.290 nan 0.000 0.525 133 Q N 0.841 120.292 119.800 -0.582 0.000 2.263 133 Q HA 0.386 4.733 4.340 0.012 0.000 0.289 133 Q C 0.204 176.010 176.000 -0.323 0.000 1.061 133 Q CA 0.040 55.411 55.803 -0.720 0.000 0.927 133 Q CB 0.592 28.692 28.738 -1.064 0.000 1.154 133 Q HN 0.305 nan 8.270 nan 0.000 0.378 134 V N 5.949 125.761 119.914 -0.171 0.000 2.406 134 V HA 0.302 4.429 4.120 0.012 0.000 0.272 134 V C 0.061 176.123 176.094 -0.054 0.000 1.043 134 V CA -0.261 61.947 62.300 -0.155 0.000 0.915 134 V CB 0.903 32.575 31.823 -0.251 0.000 0.988 134 V HN 0.728 nan 8.190 nan 0.000 0.466 135 K N 3.897 124.264 120.400 -0.056 0.000 2.340 135 K HA 0.722 5.049 4.320 0.012 0.000 0.244 135 K C -1.118 175.500 176.600 0.029 0.000 0.973 135 K CA -1.021 55.262 56.287 -0.007 0.000 0.828 135 K CB 2.276 34.752 32.500 -0.040 0.000 1.226 135 K HN 0.443 nan 8.250 nan 0.000 0.437 136 Q N 1.460 121.287 119.800 0.045 0.000 2.314 136 Q HA 0.359 4.706 4.340 0.012 0.000 0.259 136 Q C -0.614 175.423 176.000 0.061 0.000 0.951 136 Q CA -0.637 55.198 55.803 0.054 0.000 0.909 136 Q CB 1.914 30.676 28.738 0.040 0.000 1.236 136 Q HN 0.551 nan 8.270 nan 0.000 0.444 137 V N -0.791 119.187 119.914 0.106 0.000 3.158 137 V HA 0.778 4.905 4.120 0.012 0.000 0.311 137 V C -1.298 174.890 176.094 0.156 0.000 1.181 137 V CA -1.254 61.120 62.300 0.124 0.000 1.054 137 V CB 2.223 34.141 31.823 0.157 0.000 1.085 137 V HN 0.740 nan 8.190 nan 0.000 0.446 138 K N 1.634 122.123 120.400 0.148 0.000 2.502 138 K HA 0.857 5.183 4.320 0.012 0.000 0.254 138 K C -0.306 176.411 176.600 0.195 0.000 0.947 138 K CA -0.218 56.166 56.287 0.162 0.000 0.834 138 K CB 1.884 34.426 32.500 0.071 0.000 1.112 138 K HN 1.377 nan 8.250 nan 0.000 0.427 139 A N 3.748 126.751 122.820 0.304 0.000 2.520 139 A HA 0.197 4.524 4.320 0.012 0.000 0.235 139 A C 0.386 178.047 177.584 0.128 0.000 1.065 139 A CA -0.128 52.037 52.037 0.214 0.000 0.764 139 A CB 0.006 19.144 19.000 0.229 0.000 1.002 139 A HN 0.946 nan 8.150 nan 0.000 0.502 140 L N 0.899 122.166 121.223 0.074 0.000 3.154 140 L HA 0.437 4.784 4.340 0.012 0.000 0.280 140 L C 0.888 177.782 176.870 0.040 0.000 1.134 140 L CA 0.669 55.542 54.840 0.055 0.000 1.037 140 L CB 0.748 42.828 42.059 0.036 0.000 1.571 140 L HN 0.987 nan 8.230 nan 0.000 0.576 141 G N 0.002 108.817 108.800 0.026 0.000 2.349 141 G HA2 0.478 4.445 3.960 0.012 0.000 0.294 141 G HA3 0.478 4.445 3.960 0.012 0.000 0.294 141 G C -2.305 172.601 174.900 0.011 0.000 1.380 141 G CA -0.353 44.755 45.100 0.015 0.000 0.811 141 G HN -0.148 nan 8.290 nan 0.000 0.519 142 I N -0.643 119.943 120.570 0.026 0.000 2.827 142 I HA 0.779 4.956 4.170 0.012 0.000 0.298 142 I C -0.977 175.251 176.117 0.186 0.000 1.235 142 I CA -1.015 60.344 61.300 0.099 0.000 1.021 142 I CB 2.165 40.209 38.000 0.073 0.000 1.259 142 I HN 0.624 nan 8.210 nan 0.000 0.427 143 M N 5.720 125.475 119.600 0.260 0.000 2.393 143 M HA 0.619 5.105 4.480 0.012 0.000 0.316 143 M C -0.616 175.865 176.300 0.302 0.000 1.087 143 M CA -0.683 54.765 55.300 0.246 0.000 0.937 143 M CB 2.179 34.853 32.600 0.123 0.000 1.668 143 M HN 0.662 nan 8.290 nan 0.000 0.438 144 A N 4.177 127.103 122.820 0.177 0.000 2.798 144 A HA 0.466 4.793 4.320 0.012 0.000 0.316 144 A C -0.892 176.532 177.584 -0.266 0.000 1.506 144 A CA -0.423 51.335 52.037 -0.465 0.000 1.162 144 A CB -0.491 18.231 19.000 -0.463 0.000 1.138 144 A HN 0.722 nan 8.150 nan 0.000 0.532 145 L N 2.730 123.705 121.223 -0.414 0.000 2.326 145 L HA 0.547 4.894 4.340 0.012 0.000 0.278 145 L C -0.601 175.922 176.870 -0.577 0.000 1.092 145 L CA -0.127 54.252 54.840 -0.768 0.000 0.810 145 L CB 0.984 42.578 42.059 -0.776 0.000 1.153 145 L HN 0.525 nan 8.230 nan 0.000 0.439 146 L N 4.980 125.883 121.223 -0.533 0.000 2.272 146 L HA 0.341 4.688 4.340 0.012 0.000 0.284 146 L C -0.604 176.096 176.870 -0.283 0.000 1.045 146 L CA -0.274 54.349 54.840 -0.362 0.000 0.842 146 L CB 0.897 42.777 42.059 -0.298 0.000 1.224 146 L HN 0.565 nan 8.230 nan 0.000 0.430 147 D N 4.799 125.069 120.400 -0.218 0.000 2.479 147 D HA 0.125 4.772 4.640 0.012 0.000 0.218 147 D C -0.028 176.207 176.300 -0.109 0.000 1.131 147 D CA -0.044 53.881 54.000 -0.124 0.000 0.916 147 D CB 0.284 41.057 40.800 -0.046 0.000 1.022 147 D HN 0.483 nan 8.370 nan 0.000 0.515 148 E N 2.058 122.189 120.200 -0.114 0.000 2.257 148 E HA -0.213 4.144 4.350 0.012 0.000 0.217 148 E C 0.848 177.386 176.600 -0.103 0.000 1.248 148 E CA 0.421 56.760 56.400 -0.101 0.000 0.691 148 E CB -1.288 28.360 29.700 -0.086 0.000 1.185 148 E HN 0.873 nan 8.360 nan 0.000 0.377 149 G N 0.312 109.039 108.800 -0.121 0.000 2.175 149 G HA2 -0.363 3.604 3.960 0.012 0.000 0.265 149 G HA3 -0.363 3.604 3.960 0.012 0.000 0.265 149 G C 0.015 174.830 174.900 -0.142 0.000 0.979 149 G CA 1.166 46.191 45.100 -0.124 0.000 0.663 149 G HN 0.462 nan 8.290 nan 0.000 0.533 150 E N -0.093 120.011 120.200 -0.159 0.000 2.221 150 E HA 0.510 4.867 4.350 0.012 0.000 0.268 150 E C -0.359 176.090 176.600 -0.251 0.000 0.933 150 E CA -0.698 55.590 56.400 -0.186 0.000 0.809 150 E CB 1.210 30.824 29.700 -0.143 0.000 1.190 150 E HN 0.046 nan 8.360 nan 0.000 0.406 151 T N 1.892 116.256 114.554 -0.317 0.000 2.769 151 T HA 0.097 4.454 4.350 0.012 0.000 0.293 151 T C -0.554 173.971 174.700 -0.292 0.000 0.931 151 T CA 0.278 62.137 62.100 -0.402 0.000 1.139 151 T CB -0.057 68.490 68.868 -0.536 0.000 0.881 151 T HN 0.309 nan 8.240 nan 0.000 0.532 152 D N 3.243 123.439 120.400 -0.339 0.000 2.846 152 D HA 0.194 4.841 4.640 0.012 0.000 0.279 152 D C -0.740 175.426 176.300 -0.224 0.000 1.222 152 D CA -0.608 53.273 54.000 -0.199 0.000 0.769 152 D CB 0.203 40.904 40.800 -0.164 0.000 1.299 152 D HN 0.482 nan 8.370 nan 0.000 0.537 153 W N 2.030 123.289 121.300 -0.067 0.000 2.231 153 W HA 0.152 4.815 4.660 0.004 0.000 0.341 153 W C 0.941 177.384 176.519 -0.127 0.000 1.298 153 W CA -0.111 57.203 57.345 -0.051 0.000 1.266 153 W CB 0.703 30.163 29.460 0.001 0.000 1.172 153 W HN -0.152 nan 8.180 nan 0.000 0.568 154 K N 3.026 123.490 120.400 0.107 0.000 2.367 154 K HA 0.343 4.670 4.320 0.012 0.000 0.263 154 K C -0.915 175.656 176.600 -0.049 0.000 1.000 154 K CA -0.872 55.362 56.287 -0.088 0.000 0.891 154 K CB 1.022 33.378 32.500 -0.239 0.000 1.117 154 K HN 0.177 nan 8.250 nan 0.000 0.443 155 V N 5.068 124.895 119.914 -0.144 0.000 2.461 155 V HA 0.277 4.404 4.120 0.012 0.000 0.275 155 V C 0.681 176.658 176.094 -0.194 0.000 1.047 155 V CA -0.662 61.558 62.300 -0.132 0.000 0.955 155 V CB 0.712 32.439 31.823 -0.160 0.000 0.988 155 V HN 0.535 nan 8.190 nan 0.000 0.471 156 I N 4.959 125.448 120.570 -0.134 0.000 2.337 156 I HA 0.582 4.759 4.170 0.012 0.000 0.291 156 I C 0.508 176.559 176.117 -0.109 0.000 1.046 156 I CA 0.607 61.809 61.300 -0.164 0.000 1.324 156 I CB 0.974 38.900 38.000 -0.123 0.000 1.409 156 I HN 0.764 nan 8.210 nan 0.000 0.494 157 A N 7.147 129.890 122.820 -0.129 0.000 2.532 157 A HA 0.885 5.212 4.320 0.012 0.000 0.290 157 A C -1.239 176.306 177.584 -0.066 0.000 1.143 157 A CA -0.596 51.412 52.037 -0.047 0.000 0.728 157 A CB 1.661 20.663 19.000 0.004 0.000 1.317 157 A HN 0.641 nan 8.150 nan 0.000 0.414 158 I N 0.473 121.036 120.570 -0.013 0.000 2.569 158 I HA 0.289 4.466 4.170 0.012 0.000 0.290 158 I C -0.925 175.200 176.117 0.013 0.000 1.088 158 I CA -0.558 60.733 61.300 -0.015 0.000 1.047 158 I CB 1.653 39.658 38.000 0.009 0.000 1.237 158 I HN 0.779 nan 8.210 nan 0.000 0.421 159 D N 6.496 126.899 120.400 0.005 0.000 2.506 159 D HA -0.010 4.637 4.640 0.012 0.000 0.234 159 D C 1.425 177.739 176.300 0.023 0.000 1.143 159 D CA 0.287 54.297 54.000 0.016 0.000 0.871 159 D CB 0.976 41.783 40.800 0.011 0.000 1.190 159 D HN 0.565 nan 8.370 nan 0.000 0.459 160 I N 1.074 121.658 120.570 0.024 0.000 2.394 160 I HA -0.189 3.988 4.170 0.012 0.000 0.251 160 I C 1.063 177.187 176.117 0.012 0.000 1.136 160 I CA 0.588 61.898 61.300 0.015 0.000 1.425 160 I CB -0.336 37.670 38.000 0.009 0.000 1.079 160 I HN 0.106 nan 8.210 nan 0.000 0.425 161 N N 1.457 120.168 118.700 0.017 0.000 2.609 161 N HA -0.073 4.674 4.740 0.012 0.000 0.190 161 N C 0.018 175.539 175.510 0.017 0.000 1.157 161 N CA 0.588 53.648 53.050 0.018 0.000 0.918 161 N CB -0.734 37.768 38.487 0.025 0.000 0.978 161 N HN 0.567 nan 8.380 nan 0.000 0.448 162 D N 0.352 120.764 120.400 0.019 0.000 2.425 162 D HA 0.072 4.719 4.640 0.012 0.000 0.247 162 D C -1.525 174.780 176.300 0.008 0.000 1.147 162 D CA -1.624 52.391 54.000 0.024 0.000 0.879 162 D CB 1.335 42.162 40.800 0.044 0.000 1.179 162 D HN -0.056 nan 8.370 nan 0.000 0.456 163 P HA -0.110 nan 4.420 nan 0.000 0.224 163 P C 0.626 177.898 177.300 -0.047 0.000 1.142 163 P CA 0.932 64.023 63.100 -0.014 0.000 0.778 163 P CB 0.202 31.898 31.700 -0.006 0.000 0.764 164 L N -3.106 118.083 121.223 -0.056 0.000 2.858 164 L HA 0.275 4.622 4.340 0.012 0.000 0.251 164 L C 1.987 178.788 176.870 -0.115 0.000 1.149 164 L CA 0.132 54.888 54.840 -0.140 0.000 0.955 164 L CB -0.303 41.666 42.059 -0.149 0.000 1.289 164 L HN -0.082 nan 8.230 nan 0.000 0.542 165 A N 1.820 124.614 122.820 -0.044 0.000 1.869 165 A HA -0.173 4.154 4.320 0.012 0.000 0.218 165 A C -0.323 177.234 177.584 -0.045 0.000 1.203 165 A CA 1.843 53.867 52.037 -0.023 0.000 0.638 165 A CB -1.831 17.167 19.000 -0.004 0.000 0.831 165 A HN 0.235 nan 8.150 nan 0.000 0.450 166 P HA -0.176 nan 4.420 nan 0.000 0.218 166 P C 0.876 178.141 177.300 -0.059 0.000 1.150 166 P CA 1.876 64.948 63.100 -0.047 0.000 0.841 166 P CB -0.071 31.602 31.700 -0.044 0.000 0.784 167 K N -1.719 118.601 120.400 -0.133 0.000 2.426 167 K HA 0.145 4.472 4.320 0.012 0.000 0.193 167 K C 0.431 176.983 176.600 -0.080 0.000 1.028 167 K CA 0.210 56.404 56.287 -0.155 0.000 1.047 167 K CB -0.102 32.117 32.500 -0.467 0.000 0.821 167 K HN 0.144 nan 8.250 nan 0.000 0.513 168 L N 0.951 122.139 121.223 -0.059 0.000 2.276 168 L HA 0.287 4.634 4.340 0.012 0.000 0.286 168 L C 0.145 177.049 176.870 0.056 0.000 1.024 168 L CA -0.206 54.663 54.840 0.048 0.000 0.826 168 L CB 1.341 43.442 42.059 0.070 0.000 1.211 168 L HN 0.126 nan 8.230 nan 0.000 0.422 169 N N 0.463 119.208 118.700 0.076 0.000 2.445 169 N HA 0.089 4.836 4.740 0.012 0.000 0.204 169 N C -0.359 175.187 175.510 0.061 0.000 1.098 169 N CA -0.103 52.981 53.050 0.057 0.000 0.859 169 N CB 0.757 39.273 38.487 0.048 0.000 1.249 169 N HN 0.495 nan 8.380 nan 0.000 0.462 170 D N -1.225 119.218 120.400 0.072 0.000 2.752 170 D HA 0.228 4.875 4.640 0.012 0.000 0.313 170 D C 0.373 176.714 176.300 0.069 0.000 1.225 170 D CA -0.710 53.328 54.000 0.062 0.000 0.976 170 D CB 1.062 41.894 40.800 0.052 0.000 1.443 170 D HN -0.195 nan 8.370 nan 0.000 0.515 171 I N 1.084 121.686 120.570 0.053 0.000 2.264 171 I HA -0.199 3.978 4.170 0.012 0.000 0.248 171 I C 1.405 177.558 176.117 0.061 0.000 1.111 171 I CA 1.852 63.180 61.300 0.046 0.000 1.382 171 I CB -0.173 37.841 38.000 0.023 0.000 1.060 171 I HN 0.387 nan 8.210 nan 0.000 0.418 172 E N 0.134 120.369 120.200 0.059 0.000 2.409 172 E HA -0.154 4.203 4.350 0.012 0.000 0.198 172 E C 1.486 178.135 176.600 0.081 0.000 1.024 172 E CA 0.967 57.401 56.400 0.057 0.000 0.861 172 E CB -0.317 29.407 29.700 0.040 0.000 0.788 172 E HN 0.526 nan 8.360 nan 0.000 0.521 173 D N -0.427 120.052 120.400 0.132 0.000 2.305 173 D HA -0.005 4.642 4.640 0.012 0.000 0.206 173 D C 1.778 178.277 176.300 0.330 0.000 0.974 173 D CA 0.286 54.418 54.000 0.221 0.000 0.871 173 D CB 0.197 41.171 40.800 0.289 0.000 0.947 173 D HN 0.060 nan 8.370 nan 0.000 0.516 174 V N 1.187 121.257 119.914 0.259 0.000 2.295 174 V HA -0.213 3.914 4.120 0.012 0.000 0.246 174 V C 2.289 178.564 176.094 0.302 0.000 1.049 174 V CA 1.549 64.039 62.300 0.318 0.000 1.024 174 V CB -0.331 31.570 31.823 0.129 0.000 0.648 174 V HN 0.072 nan 8.190 nan 0.000 0.447 175 E N -0.123 120.173 120.200 0.159 0.000 2.472 175 E HA -0.134 4.223 4.350 0.012 0.000 0.200 175 E C 2.023 178.653 176.600 0.050 0.000 1.046 175 E CA 0.953 57.417 56.400 0.108 0.000 0.871 175 E CB -0.129 29.606 29.700 0.058 0.000 0.806 175 E HN 0.481 nan 8.360 nan 0.000 0.533 176 K N -1.218 119.190 120.400 0.013 0.000 2.099 176 K HA -0.019 4.308 4.320 0.012 0.000 0.203 176 K C 1.030 177.374 176.600 -0.428 0.000 1.047 176 K CA 0.768 56.912 56.287 -0.239 0.000 0.963 176 K CB 0.058 32.339 32.500 -0.365 0.000 0.759 176 K HN 0.202 nan 8.250 nan 0.000 0.451 177 Y N -1.291 118.998 120.300 -0.018 0.000 2.497 177 Y HA 0.126 4.688 4.550 0.020 0.000 0.265 177 Y C 0.213 175.842 175.900 -0.450 0.000 1.111 177 Y CA 0.214 58.159 58.100 -0.260 0.000 1.288 177 Y CB 0.570 38.798 38.460 -0.387 0.000 1.082 177 Y HN -0.096 nan 8.280 nan 0.000 0.536 178 F N 1.249 121.276 119.950 0.129 0.000 2.577 178 F HA 0.370 4.895 4.527 -0.003 0.000 0.342 178 F C -2.576 173.259 175.800 0.058 0.000 1.479 178 F CA -2.857 55.200 58.000 0.094 0.000 1.110 178 F CB 0.392 39.452 39.000 0.100 0.000 1.306 178 F HN -0.209 nan 8.300 nan 0.000 0.554 179 P HA 0.147 nan 4.420 nan 0.000 0.262 179 P C 1.004 178.372 177.300 0.112 0.000 1.199 179 P CA 1.162 64.322 63.100 0.100 0.000 0.763 179 P CB 1.100 32.825 31.700 0.043 0.000 0.790 180 G N 2.906 111.766 108.800 0.100 0.000 2.225 180 G HA2 -0.337 3.630 3.960 0.012 0.000 0.254 180 G HA3 -0.337 3.630 3.960 0.012 0.000 0.254 180 G C 0.607 175.571 174.900 0.107 0.000 0.988 180 G CA 0.237 45.394 45.100 0.094 0.000 0.625 180 G HN 0.558 nan 8.290 nan 0.000 0.527 181 L N 0.575 121.875 121.223 0.129 0.000 2.275 181 L HA 0.291 4.638 4.340 0.012 0.000 0.215 181 L C 2.391 179.312 176.870 0.084 0.000 1.119 181 L CA 1.869 56.772 54.840 0.105 0.000 0.790 181 L CB -0.212 41.903 42.059 0.093 0.000 0.919 181 L HN 0.372 nan 8.230 nan 0.000 0.443 182 L N -0.660 120.606 121.223 0.072 0.000 2.102 182 L HA -0.112 4.235 4.340 0.012 0.000 0.202 182 L C 2.695 179.584 176.870 0.032 0.000 1.076 182 L CA 1.436 56.300 54.840 0.040 0.000 0.761 182 L CB -0.533 41.540 42.059 0.024 0.000 0.921 182 L HN 0.376 nan 8.230 nan 0.000 0.444 183 R N 0.309 120.835 120.500 0.044 0.000 2.091 183 R HA -0.176 4.171 4.340 0.012 0.000 0.238 183 R C 2.108 178.457 176.300 0.082 0.000 1.136 183 R CA 1.711 57.839 56.100 0.047 0.000 0.959 183 R CB -0.165 30.167 30.300 0.053 0.000 0.856 183 R HN 0.330 nan 8.270 nan 0.000 0.437 184 A N -0.440 122.443 122.820 0.106 0.000 2.067 184 A HA -0.071 4.256 4.320 0.012 0.000 0.219 184 A C 1.987 179.616 177.584 0.074 0.000 1.158 184 A CA 1.687 53.799 52.037 0.125 0.000 0.661 184 A CB -0.410 18.675 19.000 0.143 0.000 0.801 184 A HN 0.449 nan 8.150 nan 0.000 0.452 185 T N 0.058 114.689 114.554 0.128 0.000 2.896 185 T HA -0.094 4.263 4.350 0.012 0.000 0.263 185 T C 2.013 176.952 174.700 0.399 0.000 1.050 185 T CA 1.045 63.314 62.100 0.281 0.000 1.140 185 T CB -0.294 68.751 68.868 0.295 0.000 0.877 185 T HN 0.730 nan 8.240 nan 0.000 0.457 186 N N 1.429 120.238 118.700 0.180 0.000 2.109 186 N HA -0.145 4.602 4.740 0.012 0.000 0.188 186 N C 1.911 177.628 175.510 0.346 0.000 1.034 186 N CA 1.582 54.666 53.050 0.057 0.000 0.846 186 N CB -0.139 38.238 38.487 -0.183 0.000 1.010 186 N HN 0.530 nan 8.380 nan 0.000 0.425 187 E N -0.096 120.243 120.200 0.230 0.000 2.023 187 E HA -0.237 4.120 4.350 0.012 0.000 0.196 187 E C 2.023 178.765 176.600 0.237 0.000 1.003 187 E CA 1.428 57.963 56.400 0.226 0.000 0.809 187 E CB -0.633 29.188 29.700 0.203 0.000 0.755 187 E HN 0.508 nan 8.360 nan 0.000 0.449 188 W N -0.046 121.218 121.300 -0.060 0.000 2.290 188 W HA -0.271 4.395 4.660 0.010 0.000 0.311 188 W C 1.814 178.165 176.519 -0.280 0.000 1.238 188 W CA 2.046 59.217 57.345 -0.290 0.000 1.255 188 W CB -0.318 28.766 29.460 -0.627 0.000 1.145 188 W HN 0.175 nan 8.180 nan 0.000 0.506 189 F N -0.508 119.707 119.950 0.442 0.000 2.512 189 F HA 0.061 4.593 4.527 0.008 0.000 0.296 189 F C 2.400 178.368 175.800 0.280 0.000 1.110 189 F CA 1.174 59.388 58.000 0.356 0.000 1.446 189 F CB -0.691 38.519 39.000 0.350 0.000 1.092 189 F HN -0.276 nan 8.300 nan 0.000 0.554 190 R N 0.632 121.361 120.500 0.382 0.000 2.061 190 R HA -0.102 4.245 4.340 0.012 0.000 0.230 190 R C 2.239 178.584 176.300 0.076 0.000 1.140 190 R CA 1.940 58.163 56.100 0.206 0.000 0.940 190 R CB -0.603 29.823 30.300 0.211 0.000 0.839 190 R HN 0.381 nan 8.270 nan 0.000 0.429 191 I N -0.747 119.834 120.570 0.019 0.000 3.419 191 I HA -0.037 4.140 4.170 0.012 0.000 0.286 191 I C 1.768 177.747 176.117 -0.229 0.000 1.268 191 I CA 0.428 61.670 61.300 -0.097 0.000 1.414 191 I CB -0.233 37.718 38.000 -0.080 0.000 1.074 191 I HN 0.139 nan 8.210 nan 0.000 0.457 192 Y N 1.919 121.883 120.300 -0.559 0.000 2.483 192 Y HA -0.001 4.556 4.550 0.013 0.000 0.291 192 Y C 1.856 177.443 175.900 -0.521 0.000 1.143 192 Y CA 1.032 58.641 58.100 -0.819 0.000 1.289 192 Y CB -0.721 36.849 38.460 -1.483 0.000 0.983 192 Y HN 0.086 nan 8.280 nan 0.000 0.556 193 K N 0.010 119.995 120.400 -0.690 0.000 2.360 193 K HA 0.290 4.617 4.320 0.012 0.000 0.196 193 K C 1.659 178.025 176.600 -0.389 0.000 1.049 193 K CA 0.196 56.099 56.287 -0.638 0.000 1.049 193 K CB 0.098 32.140 32.500 -0.763 0.000 0.881 193 K HN 0.310 nan 8.250 nan 0.000 0.542 194 I N 1.948 122.327 120.570 -0.319 0.000 2.087 194 I HA -0.263 3.914 4.170 0.012 0.000 0.240 194 I C -1.032 174.922 176.117 -0.271 0.000 1.054 194 I CA 1.518 62.676 61.300 -0.238 0.000 1.311 194 I CB -0.969 36.926 38.000 -0.175 0.000 1.024 194 I HN 0.034 nan 8.210 nan 0.000 0.402 195 P HA -0.167 nan 4.420 nan 0.000 0.223 195 P C 0.550 177.638 177.300 -0.354 0.000 1.140 195 P CA 1.463 64.211 63.100 -0.586 0.000 0.783 195 P CB -0.104 30.906 31.700 -1.151 0.000 0.759 196 D N -2.500 117.738 120.400 -0.271 0.000 2.349 196 D HA 0.182 4.829 4.640 0.012 0.000 0.214 196 D C 1.427 177.650 176.300 -0.128 0.000 1.063 196 D CA 0.597 54.492 54.000 -0.176 0.000 0.847 196 D CB -0.275 40.406 40.800 -0.197 0.000 0.933 196 D HN 0.056 nan 8.370 nan 0.000 0.513 197 G N 1.364 110.082 108.800 -0.137 0.000 2.160 197 G HA2 -0.264 3.703 3.960 0.012 0.000 0.244 197 G HA3 -0.264 3.703 3.960 0.012 0.000 0.244 197 G C 0.282 175.119 174.900 -0.106 0.000 1.022 197 G CA 0.012 45.053 45.100 -0.099 0.000 0.741 197 G HN 0.218 nan 8.290 nan 0.000 0.508 198 K N -0.083 120.230 120.400 -0.145 0.000 2.168 198 K HA 0.593 4.920 4.320 0.012 0.000 0.239 198 K C -2.431 174.089 176.600 -0.132 0.000 0.999 198 K CA -1.930 54.274 56.287 -0.137 0.000 0.900 198 K CB 1.147 33.550 32.500 -0.161 0.000 1.111 198 K HN 0.048 nan 8.250 nan 0.000 0.452 199 P HA 0.050 nan 4.420 nan 0.000 0.274 199 P C -0.606 176.633 177.300 -0.102 0.000 1.256 199 P CA -0.367 62.677 63.100 -0.093 0.000 0.795 199 P CB 0.422 32.077 31.700 -0.075 0.000 1.038 200 E N 1.166 121.321 120.200 -0.074 0.000 2.344 200 E HA 0.041 4.398 4.350 0.012 0.000 0.270 200 E C -0.117 176.450 176.600 -0.056 0.000 1.021 200 E CA -0.324 56.042 56.400 -0.056 0.000 0.887 200 E CB 0.212 29.897 29.700 -0.025 0.000 0.997 200 E HN 0.288 nan 8.360 nan 0.000 0.429 201 N N 2.480 121.149 118.700 -0.051 0.000 2.381 201 N HA 0.100 4.847 4.740 0.012 0.000 0.254 201 N C -0.752 174.708 175.510 -0.083 0.000 1.264 201 N CA -0.076 52.920 53.050 -0.090 0.000 0.942 201 N CB 0.933 39.363 38.487 -0.096 0.000 1.190 201 N HN 0.407 nan 8.380 nan 0.000 0.495 202 Q N -0.337 119.369 119.800 -0.155 0.000 2.484 202 Q HA 0.612 4.959 4.340 0.012 0.000 0.285 202 Q C -1.406 174.485 176.000 -0.182 0.000 1.097 202 Q CA -0.494 55.263 55.803 -0.076 0.000 0.802 202 Q CB 1.336 30.046 28.738 -0.047 0.000 1.444 202 Q HN 0.405 nan 8.270 nan 0.000 0.429 203 F N 0.320 120.224 119.950 -0.077 0.000 2.532 203 F HA 0.782 5.325 4.527 0.026 0.000 0.321 203 F C 0.241 175.926 175.800 -0.191 0.000 1.089 203 F CA -0.928 56.999 58.000 -0.122 0.000 0.926 203 F CB 1.810 40.779 39.000 -0.051 0.000 1.168 203 F HN 0.737 nan 8.300 nan 0.000 0.459 204 A N 1.918 124.648 122.820 -0.151 0.000 2.327 204 A HA 0.463 4.790 4.320 0.012 0.000 0.255 204 A C -0.082 177.274 177.584 -0.381 0.000 1.099 204 A CA -0.228 51.520 52.037 -0.483 0.000 0.801 204 A CB -0.287 18.142 19.000 -0.952 0.000 1.062 204 A HN 0.886 nan 8.150 nan 0.000 0.496 205 F N -0.977 118.989 119.950 0.026 0.000 3.048 205 F HA -0.261 4.274 4.527 0.014 0.000 0.287 205 F C 1.179 176.990 175.800 0.020 0.000 0.796 205 F CA 1.119 59.133 58.000 0.024 0.000 1.111 205 F CB -2.448 36.556 39.000 0.007 0.000 1.320 205 F HN 0.833 nan 8.300 nan 0.000 0.430 206 S N -2.108 113.652 115.700 0.100 0.000 3.593 206 S HA 0.062 4.539 4.470 0.012 0.000 0.301 206 S C 1.431 176.071 174.600 0.068 0.000 1.209 206 S CA 0.954 59.203 58.200 0.080 0.000 0.878 206 S CB -1.603 61.642 63.200 0.074 0.000 1.000 206 S HN 2.325 nan 8.310 nan 0.000 0.578 207 G N 0.576 109.424 108.800 0.081 0.000 2.143 207 G HA2 -0.312 3.655 3.960 0.012 0.000 0.249 207 G HA3 -0.312 3.655 3.960 0.012 0.000 0.249 207 G C -0.309 174.529 174.900 -0.103 0.000 0.981 207 G CA 0.504 45.543 45.100 -0.103 0.000 0.665 207 G HN 0.875 nan 8.290 nan 0.000 0.528 208 E N 0.715 120.945 120.200 0.051 0.000 2.417 208 E HA 0.460 4.817 4.350 0.012 0.000 0.261 208 E C 0.810 177.405 176.600 -0.007 0.000 1.000 208 E CA 0.172 56.586 56.400 0.024 0.000 0.919 208 E CB 0.366 30.098 29.700 0.053 0.000 0.955 208 E HN 0.756 nan 8.360 nan 0.000 0.455 209 A N 6.011 128.802 122.820 -0.048 0.000 2.347 209 A HA 0.182 4.509 4.320 0.012 0.000 0.287 209 A C -0.237 177.312 177.584 -0.059 0.000 1.199 209 A CA -0.554 51.457 52.037 -0.043 0.000 0.851 209 A CB 0.408 19.381 19.000 -0.047 0.000 1.118 209 A HN 0.460 nan 8.150 nan 0.000 0.525 210 K N 2.221 122.562 120.400 -0.099 0.000 2.237 210 K HA 0.109 4.436 4.320 0.012 0.000 0.270 210 K C 0.563 177.124 176.600 -0.065 0.000 1.015 210 K CA -0.355 55.819 56.287 -0.189 0.000 0.949 210 K CB 0.682 32.858 32.500 -0.540 0.000 0.976 210 K HN 0.942 nan 8.250 nan 0.000 0.472 211 N N 0.811 119.503 118.700 -0.013 0.000 2.260 211 N HA -0.104 4.643 4.740 0.012 0.000 0.230 211 N C 0.740 176.286 175.510 0.059 0.000 1.323 211 N CA 0.306 53.375 53.050 0.032 0.000 0.897 211 N CB 0.449 38.960 38.487 0.041 0.000 1.146 211 N HN 0.563 nan 8.380 nan 0.000 0.460 212 K N -0.168 120.266 120.400 0.056 0.000 2.147 212 K HA -0.181 4.146 4.320 0.012 0.000 0.205 212 K C 1.648 178.292 176.600 0.073 0.000 1.049 212 K CA 1.155 57.481 56.287 0.065 0.000 0.936 212 K CB -0.055 32.483 32.500 0.064 0.000 0.722 212 K HN 0.606 nan 8.250 nan 0.000 0.446 213 K N -0.258 120.182 120.400 0.066 0.000 2.031 213 K HA -0.192 4.135 4.320 0.012 0.000 0.205 213 K C 2.123 178.748 176.600 0.041 0.000 1.049 213 K CA 1.275 57.590 56.287 0.046 0.000 0.939 213 K CB -0.353 32.164 32.500 0.028 0.000 0.717 213 K HN 0.155 nan 8.250 nan 0.000 0.438 214 Y N 1.473 121.738 120.300 -0.058 0.000 2.114 214 Y HA -0.301 4.258 4.550 0.014 0.000 0.282 214 Y C 2.112 177.926 175.900 -0.143 0.000 1.165 214 Y CA 1.663 59.702 58.100 -0.102 0.000 1.148 214 Y CB -0.712 37.680 38.460 -0.114 0.000 0.972 214 Y HN 0.227 nan 8.280 nan 0.000 0.504 215 A N 0.052 122.964 122.820 0.153 0.000 1.892 215 A HA -0.236 4.091 4.320 0.012 0.000 0.218 215 A C 2.334 179.900 177.584 -0.031 0.000 1.188 215 A CA 2.217 54.274 52.037 0.033 0.000 0.631 215 A CB -1.271 17.750 19.000 0.035 0.000 0.822 215 A HN 0.543 nan 8.150 nan 0.000 0.447 216 L N -0.669 120.565 121.223 0.019 0.000 2.093 216 L HA -0.176 4.171 4.340 0.012 0.000 0.208 216 L C 2.120 178.985 176.870 -0.009 0.000 1.085 216 L CA 1.256 56.124 54.840 0.048 0.000 0.755 216 L CB -0.685 41.452 42.059 0.129 0.000 0.904 216 L HN 0.292 nan 8.230 nan 0.000 0.435 217 D N 0.335 120.695 120.400 -0.066 0.000 2.092 217 D HA -0.180 4.467 4.640 0.012 0.000 0.193 217 D C 2.255 178.466 176.300 -0.149 0.000 0.994 217 D CA 1.281 55.206 54.000 -0.126 0.000 0.828 217 D CB -0.050 40.605 40.800 -0.241 0.000 0.963 217 D HN 0.146 nan 8.370 nan 0.000 0.450 218 I N 0.644 121.080 120.570 -0.224 0.000 2.202 218 I HA -0.186 3.991 4.170 0.012 0.000 0.242 218 I C 2.477 178.468 176.117 -0.210 0.000 1.091 218 I CA 0.656 61.764 61.300 -0.321 0.000 1.368 218 I CB -0.965 36.612 38.000 -0.704 0.000 1.058 218 I HN -0.017 nan 8.210 nan 0.000 0.410 219 I N 1.053 121.518 120.570 -0.174 0.000 2.151 219 I HA -0.316 3.861 4.170 0.012 0.000 0.243 219 I C 2.523 178.603 176.117 -0.062 0.000 1.080 219 I CA 1.638 62.846 61.300 -0.153 0.000 1.339 219 I CB -0.533 37.266 38.000 -0.334 0.000 1.039 219 I HN 0.167 nan 8.210 nan 0.000 0.409 220 K N 0.158 120.553 120.400 -0.008 0.000 2.057 220 K HA -0.204 4.123 4.320 0.012 0.000 0.207 220 K C 2.102 178.766 176.600 0.107 0.000 1.049 220 K CA 1.483 57.829 56.287 0.098 0.000 0.931 220 K CB -0.260 32.319 32.500 0.132 0.000 0.714 220 K HN 0.400 nan 8.250 nan 0.000 0.440 221 E N 0.177 120.397 120.200 0.033 0.000 2.070 221 E HA -0.186 4.171 4.350 0.012 0.000 0.197 221 E C 2.021 178.672 176.600 0.085 0.000 1.004 221 E CA 1.550 57.968 56.400 0.029 0.000 0.805 221 E CB -0.105 29.579 29.700 -0.027 0.000 0.744 221 E HN 0.254 nan 8.360 nan 0.000 0.451 222 T N -0.337 114.277 114.554 0.101 0.000 2.833 222 T HA -0.174 4.183 4.350 0.012 0.000 0.269 222 T C 1.616 176.503 174.700 0.312 0.000 1.054 222 T CA 1.442 63.657 62.100 0.191 0.000 1.135 222 T CB -0.270 68.683 68.868 0.141 0.000 0.869 222 T HN 0.232 nan 8.240 nan 0.000 0.466 223 H N 1.457 120.614 119.070 0.145 0.000 2.423 223 H HA -0.014 4.549 4.556 0.012 0.000 0.297 223 H C 1.897 177.401 175.328 0.293 0.000 1.075 223 H CA 1.173 57.344 56.048 0.205 0.000 1.342 223 H CB -0.277 29.541 29.762 0.093 0.000 1.395 223 H HN 0.244 nan 8.280 nan 0.000 0.530 224 D N -0.610 119.888 120.400 0.163 0.000 2.097 224 D HA -0.115 4.532 4.640 0.012 0.000 0.197 224 D C 2.274 178.634 176.300 0.101 0.000 0.984 224 D CA 1.391 55.432 54.000 0.069 0.000 0.826 224 D CB -0.246 40.588 40.800 0.056 0.000 0.973 224 D HN 0.316 nan 8.370 nan 0.000 0.460 225 S N 0.255 116.065 115.700 0.183 0.000 2.370 225 S HA -0.194 4.283 4.470 0.012 0.000 0.226 225 S C 1.666 176.497 174.600 0.384 0.000 1.033 225 S CA 0.997 59.359 58.200 0.271 0.000 1.011 225 S CB -0.508 62.873 63.200 0.302 0.000 0.852 225 S HN 0.461 nan 8.310 nan 0.000 0.457 226 W N 2.517 123.959 121.300 0.238 0.000 2.425 226 W HA -0.005 4.662 4.660 0.012 0.000 0.277 226 W C 1.825 178.321 176.519 -0.038 0.000 1.231 226 W CA 0.824 58.248 57.345 0.132 0.000 1.248 226 W CB -0.144 29.420 29.460 0.174 0.000 1.117 226 W HN 0.150 nan 8.180 nan 0.000 0.568 227 K N -0.084 120.227 120.400 -0.149 0.000 2.062 227 K HA -0.204 4.123 4.320 0.012 0.000 0.205 227 K C 2.188 178.579 176.600 -0.349 0.000 1.051 227 K CA 2.073 58.133 56.287 -0.379 0.000 0.941 227 K CB -0.293 32.085 32.500 -0.203 0.000 0.719 227 K HN 0.298 nan 8.250 nan 0.000 0.440 228 Q N 0.821 120.524 119.800 -0.162 0.000 2.020 228 Q HA -0.193 4.154 4.340 0.012 0.000 0.202 228 Q C 2.185 178.066 176.000 -0.199 0.000 0.982 228 Q CA 1.410 57.142 55.803 -0.118 0.000 0.838 228 Q CB -0.532 28.204 28.738 -0.003 0.000 0.899 228 Q HN 0.171 nan 8.270 nan 0.000 0.423 229 L N 0.826 121.916 121.223 -0.222 0.000 1.951 229 L HA -0.235 4.112 4.340 0.012 0.000 0.222 229 L C 2.302 178.844 176.870 -0.547 0.000 1.078 229 L CA 1.832 56.428 54.840 -0.408 0.000 0.778 229 L CB -0.664 40.994 42.059 -0.669 0.000 0.893 229 L HN 0.280 nan 8.230 nan 0.000 0.436 230 I N -0.145 119.922 120.570 -0.838 0.000 2.361 230 I HA -0.219 3.958 4.170 0.012 0.000 0.251 230 I C 2.389 178.184 176.117 -0.536 0.000 1.133 230 I CA 1.556 62.353 61.300 -0.838 0.000 1.413 230 I CB -0.662 36.569 38.000 -1.283 0.000 1.073 230 I HN 0.410 nan 8.210 nan 0.000 0.424 231 A N -0.255 122.290 122.820 -0.457 0.000 1.972 231 A HA 0.136 4.463 4.320 0.012 0.000 0.219 231 A C 2.082 179.535 177.584 -0.218 0.000 1.169 231 A CA 1.469 53.333 52.037 -0.289 0.000 0.635 231 A CB -0.971 17.891 19.000 -0.230 0.000 0.810 231 A HN 0.844 nan 8.150 nan 0.000 0.446 232 G N -1.989 106.676 108.800 -0.226 0.000 2.205 232 G HA2 -0.144 3.823 3.960 0.012 0.000 0.180 232 G HA3 -0.144 3.823 3.960 0.012 0.000 0.180 232 G C 0.606 175.437 174.900 -0.115 0.000 1.004 232 G CA 0.322 45.323 45.100 -0.166 0.000 0.670 232 G HN 0.412 nan 8.290 nan 0.000 0.496 233 K N 0.731 121.066 120.400 -0.109 0.000 2.437 233 K HA 0.270 4.596 4.320 0.012 0.000 0.198 233 K C 1.001 177.589 176.600 -0.020 0.000 1.024 233 K CA 0.218 56.469 56.287 -0.060 0.000 1.148 233 K CB 0.672 33.135 32.500 -0.061 0.000 0.860 233 K HN 0.264 nan 8.250 nan 0.000 0.515 234 S N 0.544 116.238 115.700 -0.012 0.000 2.564 234 S HA 0.061 4.537 4.470 0.012 0.000 0.278 234 S C 1.271 175.917 174.600 0.077 0.000 1.333 234 S CA -0.329 57.918 58.200 0.079 0.000 1.048 234 S CB 1.067 64.344 63.200 0.128 0.000 0.900 234 S HN 0.186 nan 8.310 nan 0.000 0.505 235 S N 2.397 118.159 115.700 0.102 0.000 2.365 235 S HA -0.111 4.366 4.470 0.012 0.000 0.225 235 S C 0.463 175.116 174.600 0.089 0.000 1.039 235 S CA 1.533 59.780 58.200 0.078 0.000 1.033 235 S CB -0.180 63.065 63.200 0.076 0.000 0.887 235 S HN 0.854 nan 8.310 nan 0.000 0.447 236 D N -1.098 119.387 120.400 0.143 0.000 2.616 236 D HA 0.285 4.932 4.640 0.012 0.000 0.238 236 D C 0.348 176.784 176.300 0.227 0.000 1.354 236 D CA -0.173 53.914 54.000 0.145 0.000 0.970 236 D CB 1.371 42.250 40.800 0.131 0.000 1.369 236 D HN 0.063 nan 8.370 nan 0.000 0.585 237 S N 2.712 118.491 115.700 0.131 0.000 2.607 237 S HA -0.048 4.429 4.470 0.012 0.000 0.224 237 S C 0.714 175.389 174.600 0.124 0.000 0.969 237 S CA -0.101 58.136 58.200 0.063 0.000 0.927 237 S CB -0.180 62.980 63.200 -0.068 0.000 0.772 237 S HN 0.487 nan 8.310 nan 0.000 0.533 238 K N 0.542 121.040 120.400 0.164 0.000 3.035 238 K HA -0.194 4.133 4.320 0.012 0.000 0.262 238 K C 1.007 177.677 176.600 0.117 0.000 1.024 238 K CA 0.725 57.108 56.287 0.161 0.000 0.748 238 K CB -2.594 30.055 32.500 0.248 0.000 1.247 238 K HN 1.145 nan 8.250 nan 0.000 0.482 239 G N 0.117 108.964 108.800 0.078 0.000 2.189 239 G HA2 -0.347 3.620 3.960 0.012 0.000 0.267 239 G HA3 -0.347 3.620 3.960 0.012 0.000 0.267 239 G C 0.420 175.363 174.900 0.071 0.000 0.975 239 G CA 0.411 45.549 45.100 0.063 0.000 0.644 239 G HN 0.471 nan 8.290 nan 0.000 0.537 240 I N 1.616 122.237 120.570 0.084 0.000 2.742 240 I HA 0.026 4.203 4.170 0.012 0.000 0.287 240 I C 0.531 176.708 176.117 0.100 0.000 1.186 240 I CA 0.107 61.477 61.300 0.117 0.000 1.417 240 I CB 0.425 38.483 38.000 0.098 0.000 1.377 240 I HN 0.105 nan 8.210 nan 0.000 0.556 241 D N 7.921 128.404 120.400 0.139 0.000 2.336 241 D HA 0.128 4.775 4.640 0.012 0.000 0.249 241 D C 0.380 176.799 176.300 0.199 0.000 1.213 241 D CA -0.119 53.953 54.000 0.120 0.000 0.870 241 D CB 0.878 41.742 40.800 0.106 0.000 1.076 241 D HN 0.376 nan 8.370 nan 0.000 0.483 242 L N 3.186 124.447 121.223 0.063 0.000 2.688 242 L HA 0.135 4.482 4.340 0.012 0.000 0.234 242 L C 0.950 177.785 176.870 -0.059 0.000 1.192 242 L CA -0.135 54.648 54.840 -0.096 0.000 0.984 242 L CB -0.317 41.537 42.059 -0.343 0.000 1.232 242 L HN 0.225 nan 8.230 nan 0.000 0.465 243 T N 1.799 116.395 114.554 0.070 0.000 2.926 243 T HA 0.253 4.610 4.350 0.012 0.000 0.307 243 T C 0.118 174.902 174.700 0.140 0.000 1.059 243 T CA -0.065 62.068 62.100 0.056 0.000 1.122 243 T CB 0.478 69.373 68.868 0.046 0.000 0.972 243 T HN 0.481 nan 8.240 nan 0.000 0.545 244 N N -0.464 118.287 118.700 0.085 0.000 2.484 244 N HA 0.353 5.100 4.740 0.012 0.000 0.269 244 N C -0.295 175.252 175.510 0.063 0.000 1.237 244 N CA -1.025 52.113 53.050 0.146 0.000 0.838 244 N CB 1.095 39.708 38.487 0.209 0.000 1.593 244 N HN 0.306 nan 8.380 nan 0.000 0.485 245 V N -2.635 117.345 119.914 0.111 0.000 3.380 245 V HA 0.393 4.519 4.120 0.012 0.000 0.307 245 V C 0.781 177.065 176.094 0.318 0.000 1.434 245 V CA 0.923 63.258 62.300 0.057 0.000 1.075 245 V CB -0.412 31.427 31.823 0.027 0.000 0.954 245 V HN 0.988 nan 8.190 nan 0.000 0.444 246 T N -2.577 112.211 114.554 0.390 0.000 3.009 246 T HA 0.381 4.738 4.350 0.012 0.000 0.267 246 T C 0.164 174.980 174.700 0.192 0.000 0.942 246 T CA -0.044 62.242 62.100 0.311 0.000 0.883 246 T CB 0.300 69.289 68.868 0.202 0.000 1.192 246 T HN 0.165 nan 8.240 nan 0.000 0.524 247 L N 3.298 124.653 121.223 0.219 0.000 2.297 247 L HA 0.497 4.844 4.340 0.012 0.000 0.277 247 L C -2.142 174.592 176.870 -0.228 0.000 1.040 247 L CA -2.579 52.272 54.840 0.019 0.000 0.867 247 L CB 0.893 43.003 42.059 0.085 0.000 1.244 247 L HN 0.009 nan 8.230 nan 0.000 0.433 248 P HA -0.028 nan 4.420 nan 0.000 0.231 248 P C 0.637 177.720 177.300 -0.362 0.000 1.168 248 P CA 0.607 63.094 63.100 -1.023 0.000 0.779 248 P CB 0.365 31.460 31.700 -1.009 0.000 0.844 249 D N -0.787 119.482 120.400 -0.219 0.000 2.340 249 D HA -0.020 4.627 4.640 0.012 0.000 0.220 249 D C 0.334 176.577 176.300 -0.095 0.000 1.039 249 D CA 0.411 54.336 54.000 -0.124 0.000 0.866 249 D CB -0.751 39.986 40.800 -0.104 0.000 0.913 249 D HN 0.166 nan 8.370 nan 0.000 0.523 250 T N -2.077 112.430 114.554 -0.079 0.000 2.867 250 T HA 0.370 4.727 4.350 0.012 0.000 0.282 250 T C -1.892 172.802 174.700 -0.010 0.000 1.000 250 T CA -1.732 60.325 62.100 -0.073 0.000 1.042 250 T CB 2.546 71.349 68.868 -0.108 0.000 0.973 250 T HN -0.341 nan 8.240 nan 0.000 0.465 251 P HA -0.072 nan 4.420 nan 0.000 0.216 251 P C 1.456 178.751 177.300 -0.008 0.000 1.150 251 P CA 1.236 64.320 63.100 -0.027 0.000 0.837 251 P CB -0.342 31.323 31.700 -0.059 0.000 0.786 252 T N -5.552 108.983 114.554 -0.032 0.000 3.129 252 T HA -0.035 4.322 4.350 0.012 0.000 0.251 252 T C 0.545 175.250 174.700 0.008 0.000 1.117 252 T CA -0.428 61.652 62.100 -0.034 0.000 1.034 252 T CB -1.252 67.564 68.868 -0.086 0.000 0.968 252 T HN -0.007 nan 8.240 nan 0.000 0.526 253 Y N 2.999 123.267 120.300 -0.054 0.000 2.650 253 Y HA 0.360 4.917 4.550 0.011 0.000 0.331 253 Y C 0.140 176.033 175.900 -0.012 0.000 1.165 253 Y CA -0.335 57.751 58.100 -0.024 0.000 1.473 253 Y CB 0.191 38.638 38.460 -0.021 0.000 1.224 253 Y HN 0.192 nan 8.280 nan 0.000 0.533 254 S N 6.619 121.898 115.700 -0.701 0.000 2.706 254 S HA 0.376 4.853 4.470 0.012 0.000 0.270 254 S C -1.404 172.852 174.600 -0.574 0.000 1.163 254 S CA -1.055 56.804 58.200 -0.568 0.000 1.042 254 S CB 0.461 63.519 63.200 -0.236 0.000 1.079 254 S HN 0.636 nan 8.310 nan 0.000 0.474 255 K N 2.818 122.854 120.400 -0.606 0.000 2.126 255 K HA 0.834 5.161 4.320 0.012 0.000 0.257 255 K C 1.064 177.564 176.600 -0.167 0.000 1.007 255 K CA 0.715 56.826 56.287 -0.292 0.000 0.928 255 K CB 0.878 33.282 32.500 -0.160 0.000 1.013 255 K HN 1.553 nan 8.250 nan 0.000 0.473 256 A N 1.007 123.766 122.820 -0.102 0.000 3.612 256 A HA -0.172 4.155 4.320 0.012 0.000 0.226 256 A C 1.472 179.012 177.584 -0.074 0.000 0.966 256 A CA 1.240 53.233 52.037 -0.074 0.000 1.801 256 A CB -2.415 16.544 19.000 -0.069 0.000 0.830 256 A HN 0.792 nan 8.150 nan 0.000 0.752 257 A N -0.374 122.392 122.820 -0.091 0.000 2.014 257 A HA 0.273 4.600 4.320 0.012 0.000 0.218 257 A C 2.145 179.689 177.584 -0.066 0.000 1.163 257 A CA 2.269 54.263 52.037 -0.071 0.000 0.652 257 A CB -0.579 18.380 19.000 -0.068 0.000 0.808 257 A HN 1.122 nan 8.150 nan 0.000 0.449 258 S N 0.233 115.895 115.700 -0.064 0.000 2.406 258 S HA -0.097 4.380 4.470 0.012 0.000 0.228 258 S C 1.252 175.804 174.600 -0.080 0.000 1.020 258 S CA 1.153 59.315 58.200 -0.063 0.000 0.965 258 S CB -0.250 62.929 63.200 -0.035 0.000 0.798 258 S HN 0.597 nan 8.310 nan 0.000 0.488 259 D N 1.442 121.803 120.400 -0.065 0.000 2.347 259 D HA 0.146 4.793 4.640 0.012 0.000 0.215 259 D C 1.714 177.973 176.300 -0.068 0.000 0.976 259 D CA 0.481 54.445 54.000 -0.059 0.000 0.884 259 D CB -0.077 40.698 40.800 -0.042 0.000 0.915 259 D HN 0.393 nan 8.370 nan 0.000 0.526 260 A N 0.683 123.457 122.820 -0.076 0.000 2.119 260 A HA 0.012 4.339 4.320 0.012 0.000 0.216 260 A C 1.095 178.618 177.584 -0.102 0.000 1.152 260 A CA 0.118 52.111 52.037 -0.072 0.000 0.708 260 A CB -0.041 18.925 19.000 -0.056 0.000 0.805 260 A HN 0.050 nan 8.150 nan 0.000 0.460 261 I N 1.630 122.098 120.570 -0.171 0.000 2.496 261 I HA 0.202 4.379 4.170 0.012 0.000 0.285 261 I C -2.250 173.753 176.117 -0.191 0.000 1.080 261 I CA -2.528 58.601 61.300 -0.285 0.000 1.404 261 I CB -0.281 37.379 38.000 -0.568 0.000 1.403 261 I HN 0.027 nan 8.210 nan 0.000 0.539 262 P HA 0.221 nan 4.420 nan 0.000 0.271 262 P C -2.489 174.773 177.300 -0.063 0.000 1.233 262 P CA -0.949 62.112 63.100 -0.064 0.000 0.789 262 P CB -0.550 31.140 31.700 -0.016 0.000 0.951 263 P HA 0.129 nan 4.420 nan 0.000 0.272 263 P C -0.517 176.794 177.300 0.019 0.000 1.240 263 P CA -0.251 62.843 63.100 -0.009 0.000 0.791 263 P CB 0.193 31.893 31.700 -0.000 0.000 0.978 264 A N 1.302 124.142 122.820 0.033 0.000 2.483 264 A HA 0.401 4.728 4.320 0.012 0.000 0.238 264 A C 0.581 178.198 177.584 0.055 0.000 1.070 264 A CA 0.544 52.617 52.037 0.059 0.000 0.770 264 A CB -0.618 18.419 19.000 0.062 0.000 1.008 264 A HN 0.609 nan 8.150 nan 0.000 0.497 265 S N 0.677 116.418 115.700 0.069 0.000 2.630 265 S HA 0.356 4.833 4.470 0.012 0.000 0.173 265 S C -2.940 171.708 174.600 0.081 0.000 1.048 265 S CA -0.815 57.423 58.200 0.064 0.000 1.172 265 S CB 0.409 63.644 63.200 0.059 0.000 1.638 265 S HN 0.542 nan 8.310 nan 0.000 0.429 266 P HA 0.547 nan 4.420 nan 0.000 0.275 266 P C -0.587 176.764 177.300 0.085 0.000 1.227 266 P CA -0.158 63.007 63.100 0.109 0.000 0.781 266 P CB 0.887 32.649 31.700 0.103 0.000 0.906 267 K N 0.940 121.393 120.400 0.090 0.000 2.352 267 K HA 0.729 5.056 4.320 0.012 0.000 0.240 267 K C -0.438 176.190 176.600 0.048 0.000 1.017 267 K CA -0.851 55.472 56.287 0.061 0.000 0.851 267 K CB 1.598 34.133 32.500 0.058 0.000 1.261 267 K HN 0.459 nan 8.250 nan 0.000 0.451 268 A N 0.881 123.720 122.820 0.032 0.000 2.340 268 A HA 0.278 4.605 4.320 0.012 0.000 0.268 268 A C -0.893 176.694 177.584 0.004 0.000 1.100 268 A CA -0.362 51.687 52.037 0.019 0.000 0.803 268 A CB -0.073 18.938 19.000 0.018 0.000 1.043 268 A HN 0.763 nan 8.150 nan 0.000 0.488 269 D N 1.255 121.647 120.400 -0.012 0.000 3.264 269 D HA 0.216 4.863 4.640 0.012 0.000 0.213 269 D C 0.717 177.010 176.300 -0.011 0.000 1.112 269 D CA 1.731 55.712 54.000 -0.031 0.000 0.777 269 D CB 0.140 40.930 40.800 -0.017 0.000 1.156 269 D HN 0.770 nan 8.370 nan 0.000 0.556 270 A N 4.606 127.418 122.820 -0.013 0.000 2.386 270 A HA 0.470 4.797 4.320 0.012 0.000 0.248 270 A C -1.996 175.601 177.584 0.021 0.000 1.082 270 A CA -1.136 50.908 52.037 0.011 0.000 0.789 270 A CB 0.131 19.143 19.000 0.020 0.000 1.025 270 A HN 0.379 nan 8.150 nan 0.000 0.490 271 P HA 0.333 nan 4.420 nan 0.000 0.271 271 P C -0.851 176.454 177.300 0.010 0.000 1.218 271 P CA 0.164 63.270 63.100 0.009 0.000 0.780 271 P CB 0.447 32.147 31.700 -0.000 0.000 0.901 272 I N 1.510 122.063 120.570 -0.029 0.000 2.336 272 I HA 0.159 4.336 4.170 0.012 0.000 0.292 272 I C 0.731 176.748 176.117 -0.167 0.000 0.991 272 I CA -0.685 60.539 61.300 -0.126 0.000 1.227 272 I CB 0.808 38.679 38.000 -0.214 0.000 1.366 272 I HN 0.324 nan 8.210 nan 0.000 0.466 273 D N 4.712 124.999 120.400 -0.188 0.000 2.648 273 D HA -0.111 4.536 4.640 0.012 0.000 0.229 273 D C 0.869 177.080 176.300 -0.149 0.000 1.119 273 D CA 0.528 54.445 54.000 -0.138 0.000 0.850 273 D CB 0.842 41.572 40.800 -0.116 0.000 1.169 273 D HN 0.289 nan 8.370 nan 0.000 0.489 274 K N 1.249 121.595 120.400 -0.090 0.000 2.519 274 K HA -0.082 4.245 4.320 0.012 0.000 0.196 274 K C 1.728 178.289 176.600 -0.065 0.000 1.041 274 K CA 0.789 57.032 56.287 -0.074 0.000 0.954 274 K CB -0.061 32.409 32.500 -0.051 0.000 0.774 274 K HN 0.412 nan 8.250 nan 0.000 0.480 275 S N -0.008 115.654 115.700 -0.062 0.000 2.461 275 S HA -0.028 4.449 4.470 0.012 0.000 0.228 275 S C 1.640 176.235 174.600 -0.008 0.000 1.005 275 S CA 0.432 58.616 58.200 -0.027 0.000 0.942 275 S CB -0.173 63.025 63.200 -0.003 0.000 0.776 275 S HN 0.061 nan 8.310 nan 0.000 0.514 276 I N 3.379 123.907 120.570 -0.071 0.000 2.454 276 I HA -0.120 4.057 4.170 0.012 0.000 0.254 276 I C 1.407 177.526 176.117 0.003 0.000 1.156 276 I CA 0.862 62.123 61.300 -0.066 0.000 1.433 276 I CB -1.513 36.331 38.000 -0.260 0.000 1.082 276 I HN 0.202 nan 8.210 nan 0.000 0.432 277 D N 0.907 121.290 120.400 -0.029 0.000 2.219 277 D HA -0.138 4.509 4.640 0.012 0.000 0.205 277 D C 1.369 177.664 176.300 -0.009 0.000 0.970 277 D CA 0.616 54.592 54.000 -0.041 0.000 0.851 277 D CB -0.174 40.587 40.800 -0.066 0.000 0.943 277 D HN 0.335 nan 8.370 nan 0.000 0.488 278 K N 0.097 120.511 120.400 0.023 0.000 2.469 278 K HA -0.065 4.262 4.320 0.012 0.000 0.274 278 K C -0.711 175.979 176.600 0.150 0.000 0.983 278 K CA -0.106 56.189 56.287 0.013 0.000 0.974 278 K CB 0.464 32.888 32.500 -0.128 0.000 0.913 278 K HN -0.063 nan 8.250 nan 0.000 0.493 279 W N 5.575 126.851 121.300 -0.040 0.000 2.361 279 W HA 0.310 4.976 4.660 0.010 0.000 0.314 279 W C -1.342 175.203 176.519 0.042 0.000 1.041 279 W CA -1.368 56.021 57.345 0.073 0.000 1.241 279 W CB 0.271 29.802 29.460 0.119 0.000 1.279 279 W HN 0.406 nan 8.180 nan 0.000 0.436 280 F N 5.281 125.368 119.950 0.229 0.000 2.410 280 F HA 0.256 4.790 4.527 0.011 0.000 0.348 280 F C 0.099 175.859 175.800 -0.067 0.000 1.106 280 F CA -0.278 57.795 58.000 0.123 0.000 1.163 280 F CB 0.379 39.418 39.000 0.065 0.000 1.129 280 F HN 0.017 nan 8.300 nan 0.000 0.516 281 F N 4.725 124.699 119.950 0.041 0.000 2.395 281 F HA 0.417 4.952 4.527 0.013 0.000 0.347 281 F C 0.213 176.016 175.800 0.006 0.000 1.157 281 F CA -0.637 57.323 58.000 -0.067 0.000 1.272 281 F CB -0.434 38.426 39.000 -0.233 0.000 1.607 281 F HN 0.203 nan 8.300 nan 0.000 0.571 282 I N 0.000 120.636 120.570 0.110 0.000 2.984 282 I HA 0.000 4.177 4.170 0.012 0.000 0.288 282 I CA 0.000 61.343 61.300 0.071 0.000 1.566 282 I CB 0.000 38.014 38.000 0.023 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494