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 3c7w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRKCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.815 176.300 -0.809 0.000 1.140 1 M CA 0.000 54.751 55.300 -0.915 0.000 0.988 1 M CB 0.000 31.501 32.600 -1.832 0.000 1.302 2 N N 2.094 120.410 118.700 -0.640 0.000 2.853 2 N HA 0.496 5.236 4.740 -0.001 0.000 0.258 2 N C -0.064 175.295 175.510 -0.252 0.000 1.444 2 N CA -0.838 52.038 53.050 -0.290 0.000 0.837 2 N CB 0.413 38.854 38.487 -0.076 0.000 1.489 2 N HN 0.587 nan 8.380 nan 0.000 0.529 3 I N -0.239 120.256 120.570 -0.124 0.000 2.248 3 I HA -0.077 4.092 4.170 -0.001 0.000 0.248 3 I C 1.078 177.009 176.117 -0.310 0.000 1.107 3 I CA 1.470 62.635 61.300 -0.225 0.000 1.373 3 I CB -0.516 37.304 38.000 -0.299 0.000 1.055 3 I HN 0.624 nan 8.210 nan 0.000 0.418 4 F N 0.777 120.641 119.950 -0.144 0.000 2.146 4 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 4 F C 2.490 178.329 175.800 0.064 0.000 1.096 4 F CA 1.738 59.693 58.000 -0.077 0.000 1.275 4 F CB -0.611 38.310 39.000 -0.132 0.000 1.008 4 F HN 0.102 nan 8.300 nan 0.000 0.480 5 E N -0.196 120.055 120.200 0.087 0.000 2.106 5 E HA -0.236 4.113 4.350 -0.001 0.000 0.192 5 E C 2.215 178.761 176.600 -0.089 0.000 0.984 5 E CA 1.129 57.518 56.400 -0.019 0.000 0.806 5 E CB -0.228 29.384 29.700 -0.146 0.000 0.750 5 E HN 0.395 nan 8.360 nan 0.000 0.458 6 M N 0.599 120.067 119.600 -0.221 0.000 2.067 6 M HA -0.174 4.306 4.480 -0.001 0.000 0.260 6 M C 2.114 178.352 176.300 -0.104 0.000 1.069 6 M CA 1.510 56.619 55.300 -0.318 0.000 1.117 6 M CB -0.007 32.353 32.600 -0.401 0.000 1.334 6 M HN 0.145 nan 8.290 nan 0.000 0.407 7 L N -0.280 120.903 121.223 -0.066 0.000 2.201 7 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 7 L C 2.570 179.418 176.870 -0.037 0.000 1.105 7 L CA 0.878 55.683 54.840 -0.058 0.000 0.775 7 L CB -0.536 41.445 42.059 -0.129 0.000 0.913 7 L HN 0.323 nan 8.230 nan 0.000 0.440 8 R N 0.796 121.313 120.500 0.028 0.000 2.096 8 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 8 R C 1.980 178.265 176.300 -0.025 0.000 1.127 8 R CA 1.642 57.706 56.100 -0.060 0.000 0.968 8 R CB -0.481 29.840 30.300 0.035 0.000 0.861 8 R HN 0.270 nan 8.270 nan 0.000 0.440 9 I N 0.370 120.961 120.570 0.035 0.000 2.202 9 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 9 I C 1.453 177.623 176.117 0.089 0.000 1.091 9 I CA 1.567 62.914 61.300 0.079 0.000 1.368 9 I CB -0.260 37.846 38.000 0.177 0.000 1.058 9 I HN 0.184 nan 8.210 nan 0.000 0.410 10 D N 0.362 120.840 120.400 0.131 0.000 2.219 10 D HA -0.130 4.509 4.640 -0.001 0.000 0.205 10 D C 1.972 178.324 176.300 0.088 0.000 0.970 10 D CA 1.053 55.132 54.000 0.130 0.000 0.851 10 D CB -0.019 40.893 40.800 0.186 0.000 0.943 10 D HN 0.373 nan 8.370 nan 0.000 0.488 11 E N -0.146 120.084 120.200 0.049 0.000 2.389 11 E HA 0.224 4.574 4.350 -0.001 0.000 0.199 11 E C 1.367 177.974 176.600 0.012 0.000 0.978 11 E CA 0.402 56.842 56.400 0.066 0.000 0.912 11 E CB 0.919 30.657 29.700 0.063 0.000 0.907 11 E HN 0.168 nan 8.360 nan 0.000 0.494 12 G N 1.823 110.600 108.800 -0.038 0.000 2.697 12 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.240 12 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.240 12 G C -0.809 174.033 174.900 -0.097 0.000 1.346 12 G CA -0.036 45.021 45.100 -0.071 0.000 0.887 12 G HN 0.206 nan 8.290 nan 0.000 0.569 13 L N -0.284 120.878 121.223 -0.102 0.000 2.470 13 L HA 0.862 5.201 4.340 -0.001 0.000 0.268 13 L C -0.233 176.582 176.870 -0.091 0.000 0.964 13 L CA -0.673 54.119 54.840 -0.081 0.000 0.839 13 L CB 1.800 43.818 42.059 -0.069 0.000 1.276 13 L HN 0.828 nan 8.230 nan 0.000 0.403 14 R N 5.615 126.081 120.500 -0.057 0.000 2.575 14 R HA 0.489 4.829 4.340 -0.001 0.000 0.293 14 R C -0.195 176.150 176.300 0.075 0.000 0.983 14 R CA -0.711 55.354 56.100 -0.057 0.000 0.887 14 R CB 1.910 32.050 30.300 -0.267 0.000 1.184 14 R HN 0.733 nan 8.270 nan 0.000 0.445 15 L N 1.836 123.090 121.223 0.053 0.000 2.592 15 L HA 0.104 4.443 4.340 -0.001 0.000 0.227 15 L C -0.159 176.760 176.870 0.083 0.000 1.127 15 L CA 0.374 55.254 54.840 0.066 0.000 0.884 15 L CB -0.344 41.736 42.059 0.035 0.000 1.065 15 L HN 0.384 nan 8.230 nan 0.000 0.457 16 K N -0.214 120.254 120.400 0.113 0.000 2.328 16 K HA 0.520 4.839 4.320 -0.001 0.000 0.246 16 K C -0.444 176.275 176.600 0.199 0.000 0.955 16 K CA -0.706 55.651 56.287 0.116 0.000 0.817 16 K CB 1.525 34.078 32.500 0.089 0.000 1.208 16 K HN -0.147 nan 8.250 nan 0.000 0.432 17 I N 3.139 123.793 120.570 0.141 0.000 2.752 17 I HA -0.020 4.149 4.170 -0.001 0.000 0.289 17 I C -0.263 176.012 176.117 0.263 0.000 1.197 17 I CA 0.328 61.715 61.300 0.145 0.000 1.432 17 I CB -0.246 37.770 38.000 0.026 0.000 1.359 17 I HN 0.724 nan 8.210 nan 0.000 0.571 18 Y N 4.428 124.828 120.300 0.167 0.000 2.669 18 Y HA 0.640 5.189 4.550 -0.001 0.000 0.335 18 Y C -1.060 174.952 175.900 0.186 0.000 1.116 18 Y CA -1.541 56.654 58.100 0.158 0.000 1.081 18 Y CB 0.952 39.468 38.460 0.092 0.000 1.297 18 Y HN 0.235 nan 8.280 nan 0.000 0.484 19 K N 2.255 122.782 120.400 0.212 0.000 2.185 19 K HA 0.194 4.513 4.320 -0.001 0.000 0.269 19 K C -0.942 175.719 176.600 0.101 0.000 0.987 19 K CA -0.802 55.488 56.287 0.006 0.000 0.865 19 K CB 1.173 33.628 32.500 -0.076 0.000 1.090 19 K HN 0.841 nan 8.250 nan 0.000 0.450 20 D N 0.765 121.156 120.400 -0.014 0.000 2.398 20 D HA -0.071 4.568 4.640 -0.001 0.000 0.264 20 D C 1.024 177.342 176.300 0.029 0.000 1.263 20 D CA -0.211 53.844 54.000 0.093 0.000 1.037 20 D CB 0.090 40.930 40.800 0.066 0.000 1.101 20 D HN 0.404 nan 8.370 nan 0.000 0.551 21 T N -1.668 112.913 114.554 0.046 0.000 2.897 21 T HA -0.144 4.206 4.350 -0.001 0.000 0.271 21 T C 1.029 175.676 174.700 -0.088 0.000 1.084 21 T CA 1.205 63.304 62.100 -0.001 0.000 1.123 21 T CB -0.236 68.650 68.868 0.030 0.000 0.865 21 T HN 0.367 nan 8.240 nan 0.000 0.496 22 E N -0.277 119.812 120.200 -0.185 0.000 2.474 22 E HA 0.226 4.575 4.350 -0.001 0.000 0.195 22 E C 1.392 177.616 176.600 -0.627 0.000 1.039 22 E CA 0.469 56.629 56.400 -0.400 0.000 0.881 22 E CB 0.313 29.689 29.700 -0.540 0.000 0.970 22 E HN 0.607 nan 8.360 nan 0.000 0.486 23 G N 1.400 109.946 108.800 -0.423 0.000 2.136 23 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.242 23 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.242 23 G C -0.117 174.535 174.900 -0.414 0.000 0.989 23 G CA 0.001 44.879 45.100 -0.369 0.000 0.682 23 G HN 0.307 nan 8.290 nan 0.000 0.522 24 Y N -0.683 119.499 120.300 -0.196 0.000 2.310 24 Y HA 0.551 5.100 4.550 -0.001 0.000 0.326 24 Y C 1.001 176.746 175.900 -0.258 0.000 1.151 24 Y CA -1.387 56.571 58.100 -0.236 0.000 1.195 24 Y CB 0.821 39.208 38.460 -0.122 0.000 1.210 24 Y HN 0.169 nan 8.280 nan 0.000 0.483 25 Y N 1.867 122.218 120.300 0.084 0.000 2.544 25 Y HA 0.140 4.689 4.550 -0.001 0.000 0.330 25 Y C 0.484 176.303 175.900 -0.135 0.000 1.136 25 Y CA 0.339 58.411 58.100 -0.047 0.000 1.417 25 Y CB 0.497 38.946 38.460 -0.017 0.000 1.229 25 Y HN 0.550 nan 8.280 nan 0.000 0.532 26 T N 4.647 119.108 114.554 -0.154 0.000 2.841 26 T HA 0.675 5.024 4.350 -0.001 0.000 0.296 26 T C -1.284 173.163 174.700 -0.421 0.000 1.166 26 T CA -0.728 61.161 62.100 -0.352 0.000 1.007 26 T CB 2.123 70.578 68.868 -0.688 0.000 1.253 26 T HN 0.550 nan 8.240 nan 0.000 0.511 27 I N -0.677 119.833 120.570 -0.099 0.000 3.149 27 I HA 0.557 4.726 4.170 -0.001 0.000 0.310 27 I C 0.569 176.866 176.117 0.301 0.000 1.343 27 I CA 0.303 61.711 61.300 0.180 0.000 0.955 27 I CB 1.582 39.665 38.000 0.138 0.000 1.309 27 I HN 0.916 nan 8.210 nan 0.000 0.478 28 G N 3.961 112.934 108.800 0.288 0.000 2.556 28 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.283 28 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.283 28 G C -0.202 174.798 174.900 0.166 0.000 1.177 28 G CA 0.449 45.658 45.100 0.182 0.000 0.978 28 G HN 0.694 nan 8.290 nan 0.000 0.554 29 I N 2.732 123.350 120.570 0.080 0.000 2.325 29 I HA 0.498 4.667 4.170 -0.001 0.000 0.285 29 I C 1.344 177.557 176.117 0.161 0.000 1.128 29 I CA 1.120 62.377 61.300 -0.072 0.000 1.261 29 I CB 0.441 38.039 38.000 -0.671 0.000 1.529 29 I HN 1.816 nan 8.210 nan 0.000 0.557 30 G N 2.778 111.757 108.800 0.299 0.000 2.198 30 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 30 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 30 G C 0.207 175.259 174.900 0.254 0.000 1.025 30 G CA 0.035 45.346 45.100 0.352 0.000 0.769 30 G HN 0.713 nan 8.290 nan 0.000 0.507 31 H N 0.334 119.488 119.070 0.140 0.000 2.846 31 H HA 0.481 5.036 4.556 -0.001 0.000 0.278 31 H C 0.941 176.262 175.328 -0.012 0.000 1.117 31 H CA -0.967 55.113 56.048 0.054 0.000 1.406 31 H CB 0.359 30.173 29.762 0.087 0.000 1.445 31 H HN 0.229 nan 8.280 nan 0.000 0.469 32 L N 6.813 127.807 121.223 -0.382 0.000 2.513 32 L HA -0.049 4.290 4.340 -0.001 0.000 0.272 32 L C 0.022 176.741 176.870 -0.251 0.000 1.187 32 L CA 0.706 55.389 54.840 -0.262 0.000 0.895 32 L CB 0.072 41.982 42.059 -0.248 0.000 1.147 32 L HN 0.942 nan 8.230 nan 0.000 0.483 33 L N 4.169 125.354 121.223 -0.064 0.000 2.221 33 L HA 0.132 4.472 4.340 -0.001 0.000 0.202 33 L C 0.958 177.818 176.870 -0.017 0.000 1.074 33 L CA 0.572 55.417 54.840 0.008 0.000 0.795 33 L CB 0.063 42.163 42.059 0.068 0.000 0.960 33 L HN 0.792 nan 8.230 nan 0.000 0.458 34 T N -2.001 112.549 114.554 -0.006 0.000 2.827 34 T HA 0.201 4.551 4.350 -0.001 0.000 0.328 34 T C -0.488 174.155 174.700 -0.096 0.000 1.598 34 T CA -0.656 61.421 62.100 -0.038 0.000 1.043 34 T CB 1.444 70.328 68.868 0.026 0.000 1.447 34 T HN -0.042 nan 8.240 nan 0.000 0.491 35 K N 1.013 121.281 120.400 -0.220 0.000 2.367 35 K HA 0.184 4.503 4.320 -0.001 0.000 0.194 35 K C 0.986 177.529 176.600 -0.094 0.000 1.027 35 K CA -0.040 55.986 56.287 -0.436 0.000 1.075 35 K CB 0.438 32.549 32.500 -0.647 0.000 0.845 35 K HN 0.545 nan 8.250 nan 0.000 0.529 36 S N 2.225 117.926 115.700 0.003 0.000 2.576 36 S HA 0.124 4.593 4.470 -0.001 0.000 0.276 36 S C -1.430 173.268 174.600 0.165 0.000 1.339 36 S CA -1.188 57.055 58.200 0.072 0.000 1.039 36 S CB 0.918 64.154 63.200 0.061 0.000 0.902 36 S HN -0.036 nan 8.310 nan 0.000 0.516 37 P HA 0.051 nan 4.420 nan 0.000 0.233 37 P C 0.332 177.809 177.300 0.294 0.000 1.167 37 P CA 0.197 63.395 63.100 0.162 0.000 0.770 37 P CB -0.082 31.674 31.700 0.094 0.000 0.837 38 S N 0.500 116.336 115.700 0.226 0.000 2.455 38 S HA 0.129 4.598 4.470 -0.001 0.000 0.278 38 S C 1.118 175.764 174.600 0.077 0.000 1.216 38 S CA -0.699 57.591 58.200 0.150 0.000 1.055 38 S CB -0.030 63.211 63.200 0.068 0.000 0.939 38 S HN -0.116 nan 8.310 nan 0.000 0.494 39 L N 6.106 127.304 121.223 -0.042 0.000 2.191 39 L HA -0.007 4.333 4.340 -0.001 0.000 0.212 39 L C 1.881 178.601 176.870 -0.251 0.000 1.103 39 L CA 1.740 56.345 54.840 -0.391 0.000 0.769 39 L CB -0.688 41.226 42.059 -0.241 0.000 0.908 39 L HN 0.678 nan 8.230 nan 0.000 0.438 40 N N 0.059 118.693 118.700 -0.110 0.000 2.142 40 N HA -0.098 4.641 4.740 -0.001 0.000 0.186 40 N C 1.851 177.319 175.510 -0.070 0.000 1.023 40 N CA 1.426 54.430 53.050 -0.076 0.000 0.852 40 N CB -0.324 38.142 38.487 -0.036 0.000 0.998 40 N HN 0.487 nan 8.380 nan 0.000 0.424 41 A N 1.153 123.944 122.820 -0.049 0.000 1.940 41 A HA -0.017 4.303 4.320 -0.001 0.000 0.219 41 A C 2.351 179.909 177.584 -0.044 0.000 1.176 41 A CA 1.910 53.932 52.037 -0.025 0.000 0.631 41 A CB -0.639 18.366 19.000 0.009 0.000 0.814 41 A HN 0.332 nan 8.150 nan 0.000 0.446 42 A N -0.583 122.174 122.820 -0.104 0.000 1.929 42 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 42 A C 2.086 179.608 177.584 -0.104 0.000 1.176 42 A CA 1.708 53.672 52.037 -0.122 0.000 0.628 42 A CB -0.321 18.481 19.000 -0.331 0.000 0.816 42 A HN 0.507 nan 8.150 nan 0.000 0.444 43 K N -0.522 119.804 120.400 -0.123 0.000 2.155 43 K HA -0.049 4.270 4.320 -0.001 0.000 0.203 43 K C 2.386 178.959 176.600 -0.044 0.000 1.052 43 K CA 1.106 57.345 56.287 -0.081 0.000 0.948 43 K CB -0.110 32.342 32.500 -0.080 0.000 0.728 43 K HN 0.430 nan 8.250 nan 0.000 0.448 44 S N 0.778 116.453 115.700 -0.040 0.000 2.345 44 S HA -0.136 4.333 4.470 -0.001 0.000 0.220 44 S C 1.741 176.335 174.600 -0.010 0.000 1.031 44 S CA 1.159 59.346 58.200 -0.022 0.000 0.996 44 S CB -0.072 63.117 63.200 -0.018 0.000 0.882 44 S HN 0.202 nan 8.310 nan 0.000 0.445 45 E N 0.962 121.158 120.200 -0.007 0.000 2.077 45 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 45 E C 2.091 178.704 176.600 0.022 0.000 0.989 45 E CA 0.826 57.233 56.400 0.012 0.000 0.800 45 E CB -0.673 29.039 29.700 0.019 0.000 0.746 45 E HN 0.459 nan 8.360 nan 0.000 0.452 46 L N 1.862 123.092 121.223 0.011 0.000 2.012 46 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 46 L C 1.547 178.418 176.870 0.001 0.000 1.073 46 L CA 1.994 56.842 54.840 0.013 0.000 0.748 46 L CB -0.498 41.561 42.059 0.001 0.000 0.891 46 L HN -0.083 nan 8.230 nan 0.000 0.431 47 D N -0.528 119.870 120.400 -0.004 0.000 2.144 47 D HA -0.206 4.433 4.640 -0.001 0.000 0.200 47 D C 2.148 178.446 176.300 -0.003 0.000 0.978 47 D CA 1.354 55.351 54.000 -0.005 0.000 0.833 47 D CB -0.073 40.722 40.800 -0.008 0.000 0.961 47 D HN 0.414 nan 8.370 nan 0.000 0.470 48 K N 0.620 121.021 120.400 0.001 0.000 2.057 48 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 48 K C 1.945 178.548 176.600 0.005 0.000 1.049 48 K CA 1.314 57.604 56.287 0.004 0.000 0.931 48 K CB -0.025 32.480 32.500 0.008 0.000 0.714 48 K HN 0.025 nan 8.250 nan 0.000 0.440 49 A N 0.968 123.793 122.820 0.008 0.000 1.930 49 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 49 A C 1.964 179.533 177.584 -0.024 0.000 1.175 49 A CA 1.140 53.175 52.037 -0.003 0.000 0.627 49 A CB -0.305 18.692 19.000 -0.005 0.000 0.815 49 A HN 0.302 nan 8.150 nan 0.000 0.443 50 I N -1.627 118.930 120.570 -0.022 0.000 2.703 50 I HA 0.113 4.282 4.170 -0.001 0.000 0.259 50 I C 1.793 177.903 176.117 -0.011 0.000 1.151 50 I CA 1.476 62.764 61.300 -0.021 0.000 1.470 50 I CB -1.477 36.513 38.000 -0.017 0.000 1.112 50 I HN 0.529 nan 8.210 nan 0.000 0.437 51 G N 2.673 111.468 108.800 -0.007 0.000 2.140 51 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.211 51 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.211 51 G C 0.333 175.231 174.900 -0.004 0.000 1.013 51 G CA 0.350 45.448 45.100 -0.004 0.000 0.705 51 G HN 0.623 nan 8.290 nan 0.000 0.508 52 R N -2.019 118.478 120.500 -0.004 0.000 2.752 52 R HA 0.467 4.806 4.340 -0.001 0.000 0.277 52 R C -1.481 174.816 176.300 -0.004 0.000 1.024 52 R CA -0.958 55.139 56.100 -0.004 0.000 0.866 52 R CB 0.015 30.313 30.300 -0.003 0.000 1.278 52 R HN -0.002 nan 8.270 nan 0.000 0.473 53 N N 0.090 118.788 118.700 -0.004 0.000 2.401 53 N HA 0.220 4.959 4.740 -0.001 0.000 0.255 53 N C -0.262 175.245 175.510 -0.004 0.000 1.110 53 N CA -0.267 52.780 53.050 -0.005 0.000 0.949 53 N CB 0.948 39.432 38.487 -0.005 0.000 1.110 53 N HN 0.514 nan 8.380 nan 0.000 0.490 54 C N 1.037 120.334 119.300 -0.005 0.000 2.791 54 C HA 0.257 4.716 4.460 -0.001 0.000 0.288 54 C C 0.960 175.948 174.990 -0.004 0.000 1.271 54 C CA -0.404 58.612 59.018 -0.003 0.000 1.726 54 C CB -1.310 26.430 27.740 -0.002 0.000 2.145 54 C HN 0.902 nan 8.230 nan 0.000 0.572 55 N N 0.396 119.091 118.700 -0.009 0.000 2.725 55 N HA -0.138 4.602 4.740 -0.001 0.000 0.251 55 N C 0.819 176.323 175.510 -0.010 0.000 1.031 55 N CA 1.308 54.352 53.050 -0.011 0.000 0.720 55 N CB -1.285 37.199 38.487 -0.006 0.000 0.930 55 N HN 0.891 nan 8.380 nan 0.000 0.543 56 G N -2.366 106.426 108.800 -0.014 0.000 2.175 56 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.265 56 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.265 56 G C 0.183 175.092 174.900 0.015 0.000 0.979 56 G CA 0.988 46.083 45.100 -0.009 0.000 0.663 56 G HN 1.435 nan 8.290 nan 0.000 0.533 57 V N 0.892 120.816 119.914 0.015 0.000 2.876 57 V HA 0.879 4.998 4.120 -0.001 0.000 0.312 57 V C -0.064 176.043 176.094 0.021 0.000 1.085 57 V CA -0.454 61.861 62.300 0.025 0.000 0.945 57 V CB 1.998 33.834 31.823 0.022 0.000 1.017 57 V HN 0.981 nan 8.190 nan 0.000 0.428 58 I N 2.277 122.863 120.570 0.027 0.000 3.264 58 I HA 0.834 5.004 4.170 -0.001 0.000 0.315 58 I C 0.027 176.157 176.117 0.021 0.000 1.154 58 I CA -0.561 60.751 61.300 0.021 0.000 0.962 58 I CB 2.197 40.210 38.000 0.022 0.000 1.265 58 I HN 0.742 nan 8.210 nan 0.000 0.463 59 T N -1.340 113.223 114.554 0.016 0.000 2.881 59 T HA 0.314 4.663 4.350 -0.001 0.000 0.278 59 T C 0.726 175.437 174.700 0.019 0.000 0.982 59 T CA -0.447 61.661 62.100 0.015 0.000 0.989 59 T CB 1.763 70.637 68.868 0.010 0.000 1.058 59 T HN 0.897 nan 8.240 nan 0.000 0.529 60 K N 0.162 120.571 120.400 0.016 0.000 2.097 60 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 60 K C 1.553 178.169 176.600 0.026 0.000 1.049 60 K CA 1.761 58.059 56.287 0.019 0.000 0.933 60 K CB -0.245 32.262 32.500 0.012 0.000 0.717 60 K HN 0.655 nan 8.250 nan 0.000 0.442 61 D N 0.575 120.986 120.400 0.019 0.000 2.144 61 D HA -0.151 4.488 4.640 -0.001 0.000 0.200 61 D C 1.624 177.940 176.300 0.026 0.000 0.978 61 D CA 1.122 55.134 54.000 0.019 0.000 0.833 61 D CB 0.007 40.812 40.800 0.009 0.000 0.961 61 D HN 0.415 nan 8.370 nan 0.000 0.470 62 E N 1.109 121.322 120.200 0.020 0.000 2.077 62 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 62 E C 2.208 178.826 176.600 0.029 0.000 0.989 62 E CA 0.869 57.278 56.400 0.016 0.000 0.800 62 E CB -0.033 29.672 29.700 0.007 0.000 0.746 62 E HN 0.177 nan 8.360 nan 0.000 0.452 63 A N 1.358 124.203 122.820 0.043 0.000 1.902 63 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 63 A C 1.900 179.559 177.584 0.125 0.000 1.181 63 A CA 1.490 53.567 52.037 0.066 0.000 0.623 63 A CB -0.377 18.656 19.000 0.055 0.000 0.818 63 A HN 0.149 nan 8.150 nan 0.000 0.443 64 E N -0.324 119.948 120.200 0.120 0.000 2.204 64 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 64 E C 2.008 178.716 176.600 0.181 0.000 0.989 64 E CA 1.338 57.853 56.400 0.192 0.000 0.824 64 E CB -0.088 29.683 29.700 0.118 0.000 0.756 64 E HN 0.829 nan 8.360 nan 0.000 0.477 65 K N 1.071 121.533 120.400 0.103 0.000 2.057 65 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 65 K C 1.951 178.614 176.600 0.105 0.000 1.050 65 K CA 1.042 57.374 56.287 0.075 0.000 0.935 65 K CB -0.230 32.289 32.500 0.032 0.000 0.715 65 K HN 0.057 nan 8.250 nan 0.000 0.439 66 L N 0.212 121.492 121.223 0.094 0.000 2.046 66 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 66 L C 2.575 179.619 176.870 0.290 0.000 1.077 66 L CA 1.515 56.395 54.840 0.067 0.000 0.747 66 L CB -0.448 41.543 42.059 -0.114 0.000 0.896 66 L HN 0.258 nan 8.230 nan 0.000 0.432 67 F N 0.934 120.987 119.950 0.172 0.000 2.134 67 F HA -0.258 4.268 4.527 -0.001 0.000 0.299 67 F C 2.209 178.213 175.800 0.339 0.000 1.097 67 F CA 1.591 59.766 58.000 0.292 0.000 1.264 67 F CB -0.031 39.125 39.000 0.260 0.000 1.001 67 F HN 0.167 nan 8.300 nan 0.000 0.479 68 N N -0.207 118.641 118.700 0.246 0.000 2.120 68 N HA -0.220 4.519 4.740 -0.001 0.000 0.188 68 N C 1.660 177.262 175.510 0.152 0.000 1.024 68 N CA 1.334 54.477 53.050 0.155 0.000 0.852 68 N CB -0.151 38.363 38.487 0.046 0.000 1.003 68 N HN 0.442 nan 8.380 nan 0.000 0.424 69 Q N 0.500 120.389 119.800 0.149 0.000 2.050 69 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 69 Q C 1.093 177.183 176.000 0.150 0.000 0.980 69 Q CA 1.133 57.010 55.803 0.123 0.000 0.840 69 Q CB 0.056 28.856 28.738 0.104 0.000 0.898 69 Q HN 0.381 nan 8.270 nan 0.000 0.424 70 D N -0.168 120.376 120.400 0.240 0.000 2.144 70 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 70 D C 1.929 178.387 176.300 0.264 0.000 0.984 70 D CA 0.842 55.002 54.000 0.266 0.000 0.834 70 D CB -0.006 41.053 40.800 0.430 0.000 0.955 70 D HN 0.057 nan 8.370 nan 0.000 0.465 71 V N 0.903 120.935 119.914 0.197 0.000 2.379 71 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 71 V C 2.101 178.199 176.094 0.007 0.000 1.044 71 V CA 1.666 63.972 62.300 0.009 0.000 1.036 71 V CB -0.376 31.170 31.823 -0.462 0.000 0.664 71 V HN 0.079 nan 8.190 nan 0.000 0.453 72 D N 0.437 120.863 120.400 0.044 0.000 2.117 72 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 72 D C 2.108 178.419 176.300 0.018 0.000 0.987 72 D CA 1.526 55.546 54.000 0.033 0.000 0.829 72 D CB -0.112 40.720 40.800 0.053 0.000 0.961 72 D HN 0.361 nan 8.370 nan 0.000 0.460 73 A N 0.375 123.217 122.820 0.035 0.000 1.902 73 A HA 0.052 4.371 4.320 -0.001 0.000 0.217 73 A C 2.364 179.945 177.584 -0.006 0.000 1.181 73 A CA 2.080 54.126 52.037 0.014 0.000 0.623 73 A CB -1.038 17.974 19.000 0.021 0.000 0.818 73 A HN 0.329 nan 8.150 nan 0.000 0.443 74 A N -0.541 122.289 122.820 0.017 0.000 1.877 74 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 74 A C 2.226 179.774 177.584 -0.059 0.000 1.186 74 A CA 1.788 53.827 52.037 0.004 0.000 0.620 74 A CB -0.942 18.115 19.000 0.096 0.000 0.822 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 V N -0.222 119.646 119.914 -0.076 0.000 2.343 75 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 75 V C 2.632 178.622 176.094 -0.174 0.000 1.051 75 V CA 2.294 64.494 62.300 -0.167 0.000 1.036 75 V CB -0.797 30.954 31.823 -0.120 0.000 0.654 75 V HN 0.515 nan 8.190 nan 0.000 0.451 76 R N 0.032 120.477 120.500 -0.093 0.000 2.092 76 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 76 R C 2.453 178.705 176.300 -0.080 0.000 1.119 76 R CA 1.322 57.377 56.100 -0.075 0.000 0.970 76 R CB -0.770 29.508 30.300 -0.037 0.000 0.864 76 R HN 0.600 nan 8.270 nan 0.000 0.440 77 G N 0.922 109.679 108.800 -0.073 0.000 2.421 77 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 77 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 77 G C 1.408 176.257 174.900 -0.084 0.000 1.171 77 G CA 0.677 45.738 45.100 -0.064 0.000 0.775 77 G HN 0.186 nan 8.290 nan 0.000 0.543 78 I N 0.440 120.930 120.570 -0.133 0.000 2.208 78 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 78 I C 2.585 178.608 176.117 -0.156 0.000 1.097 78 I CA 0.850 62.048 61.300 -0.170 0.000 1.363 78 I CB -0.115 37.678 38.000 -0.345 0.000 1.051 78 I HN 0.130 nan 8.210 nan 0.000 0.413 79 L N -0.151 120.967 121.223 -0.176 0.000 2.291 79 L HA -0.113 4.226 4.340 -0.001 0.000 0.214 79 L C 2.383 179.223 176.870 -0.051 0.000 1.120 79 L CA 0.937 55.714 54.840 -0.105 0.000 0.799 79 L CB -0.476 41.527 42.059 -0.092 0.000 0.925 79 L HN 0.165 nan 8.230 nan 0.000 0.446 80 R N -0.710 119.760 120.500 -0.050 0.000 2.246 80 R HA 0.048 4.387 4.340 -0.001 0.000 0.199 80 R C 0.781 177.068 176.300 -0.022 0.000 0.984 80 R CA -0.105 55.978 56.100 -0.029 0.000 1.015 80 R CB -0.097 30.187 30.300 -0.027 0.000 0.930 80 R HN 0.224 nan 8.270 nan 0.000 0.475 81 N N 1.055 119.739 118.700 -0.027 0.000 2.430 81 N HA 0.051 4.790 4.740 -0.001 0.000 0.265 81 N C 0.445 175.953 175.510 -0.003 0.000 1.100 81 N CA 0.090 53.131 53.050 -0.015 0.000 0.961 81 N CB 1.608 40.084 38.487 -0.018 0.000 1.075 81 N HN 0.079 nan 8.380 nan 0.000 0.478 82 A N 4.397 127.219 122.820 0.002 0.000 2.015 82 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 82 A C 1.831 179.424 177.584 0.014 0.000 1.163 82 A CA 1.304 53.346 52.037 0.008 0.000 0.646 82 A CB 0.039 19.043 19.000 0.006 0.000 0.806 82 A HN 0.668 nan 8.150 nan 0.000 0.448 83 K N -0.342 120.067 120.400 0.014 0.000 2.186 83 K HA 0.235 4.555 4.320 -0.001 0.000 0.202 83 K C 1.605 178.222 176.600 0.030 0.000 1.052 83 K CA 0.663 56.962 56.287 0.020 0.000 0.965 83 K CB -0.223 32.290 32.500 0.021 0.000 0.746 83 K HN 0.472 nan 8.250 nan 0.000 0.457 84 L N 0.443 121.682 121.223 0.026 0.000 2.127 84 L HA 0.032 4.371 4.340 -0.001 0.000 0.203 84 L C 2.379 179.294 176.870 0.075 0.000 1.080 84 L CA 0.835 55.700 54.840 0.041 0.000 0.768 84 L CB -0.373 41.693 42.059 0.012 0.000 0.924 84 L HN 0.082 nan 8.230 nan 0.000 0.444 85 K N 0.741 121.171 120.400 0.050 0.000 2.059 85 K HA -0.198 4.121 4.320 -0.001 0.000 0.212 85 K C -0.546 176.128 176.600 0.124 0.000 1.050 85 K CA 1.968 58.303 56.287 0.080 0.000 0.927 85 K CB -0.860 31.664 32.500 0.040 0.000 0.714 85 K HN 0.173 nan 8.250 nan 0.000 0.447 86 P HA -0.117 nan 4.420 nan 0.000 0.217 86 P C 1.419 178.772 177.300 0.089 0.000 1.150 86 P CA 0.984 64.129 63.100 0.074 0.000 0.832 86 P CB 0.023 31.750 31.700 0.045 0.000 0.787 87 V N -1.308 118.667 119.914 0.102 0.000 2.323 87 V HA -0.242 3.877 4.120 -0.001 0.000 0.244 87 V C 2.432 178.616 176.094 0.150 0.000 1.041 87 V CA 1.567 63.931 62.300 0.107 0.000 1.025 87 V CB -1.489 30.393 31.823 0.099 0.000 0.656 87 V HN 0.004 nan 8.190 nan 0.000 0.451 88 Y N 1.427 121.760 120.300 0.055 0.000 2.165 88 Y HA -0.266 4.283 4.550 -0.003 0.000 0.286 88 Y C 2.370 178.302 175.900 0.054 0.000 1.155 88 Y CA 2.077 60.213 58.100 0.060 0.000 1.164 88 Y CB -0.156 38.328 38.460 0.041 0.000 0.978 88 Y HN 0.288 nan 8.280 nan 0.000 0.513 89 D N -0.830 119.666 120.400 0.159 0.000 2.264 89 D HA -0.137 4.502 4.640 -0.001 0.000 0.208 89 D C 2.286 178.589 176.300 0.005 0.000 0.966 89 D CA 1.409 55.447 54.000 0.063 0.000 0.864 89 D CB -0.301 40.559 40.800 0.100 0.000 0.933 89 D HN 0.490 nan 8.370 nan 0.000 0.499 90 S N -0.617 115.099 115.700 0.026 0.000 2.527 90 S HA 0.034 4.503 4.470 -0.001 0.000 0.222 90 S C 1.003 175.631 174.600 0.046 0.000 0.985 90 S CA -0.132 58.089 58.200 0.034 0.000 0.921 90 S CB -0.094 63.134 63.200 0.047 0.000 0.772 90 S HN 0.080 nan 8.310 nan 0.000 0.529 91 L N 3.037 124.260 121.223 0.001 0.000 2.421 91 L HA 0.387 4.726 4.340 -0.001 0.000 0.263 91 L C 0.539 177.367 176.870 -0.071 0.000 1.122 91 L CA -0.970 53.877 54.840 0.011 0.000 0.804 91 L CB 0.512 42.558 42.059 -0.021 0.000 1.150 91 L HN 0.352 nan 8.230 nan 0.000 0.457 92 D N 1.183 121.550 120.400 -0.055 0.000 2.371 92 D HA 0.072 4.712 4.640 -0.001 0.000 0.242 92 D C 0.815 177.027 176.300 -0.147 0.000 1.218 92 D CA -0.123 53.823 54.000 -0.091 0.000 0.945 92 D CB 1.386 42.127 40.800 -0.097 0.000 1.137 92 D HN 0.583 nan 8.370 nan 0.000 0.464 93 A N 0.837 123.586 122.820 -0.117 0.000 1.940 93 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 93 A C 2.332 179.836 177.584 -0.134 0.000 1.176 93 A CA 1.582 53.559 52.037 -0.101 0.000 0.631 93 A CB -0.839 18.146 19.000 -0.025 0.000 0.814 93 A HN 0.450 nan 8.150 nan 0.000 0.446 94 V N -0.334 119.440 119.914 -0.233 0.000 2.323 94 V HA -0.219 3.900 4.120 -0.001 0.000 0.244 94 V C 2.571 178.369 176.094 -0.493 0.000 1.041 94 V CA 2.084 64.099 62.300 -0.475 0.000 1.025 94 V CB -0.788 30.613 31.823 -0.703 0.000 0.656 94 V HN 0.519 nan 8.190 nan 0.000 0.451 95 R N 0.071 120.337 120.500 -0.389 0.000 2.120 95 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 95 R C 2.377 178.548 176.300 -0.215 0.000 1.123 95 R CA 1.283 57.187 56.100 -0.326 0.000 0.975 95 R CB -0.312 29.867 30.300 -0.201 0.000 0.866 95 R HN 0.489 nan 8.270 nan 0.000 0.446 96 K N -0.065 120.221 120.400 -0.191 0.000 2.152 96 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 96 K C 2.100 178.689 176.600 -0.019 0.000 1.048 96 K CA 1.360 57.556 56.287 -0.152 0.000 0.933 96 K CB -0.138 32.163 32.500 -0.331 0.000 0.721 96 K HN 0.241 nan 8.250 nan 0.000 0.447 97 C N 0.279 119.515 119.300 -0.107 0.000 2.440 97 C HA -0.063 4.396 4.460 -0.001 0.000 0.278 97 C C 2.827 177.722 174.990 -0.158 0.000 1.295 97 C CA 0.775 59.752 59.018 -0.068 0.000 1.738 97 C CB -0.801 26.954 27.740 0.026 0.000 1.987 97 C HN 0.532 nan 8.230 nan 0.000 0.492 98 A N -0.079 122.512 122.820 -0.382 0.000 1.969 98 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 98 A C 2.010 179.405 177.584 -0.314 0.000 1.169 98 A CA 1.384 53.059 52.037 -0.602 0.000 0.635 98 A CB -0.501 17.559 19.000 -1.567 0.000 0.810 98 A HN 0.494 nan 8.150 nan 0.000 0.445 99 L N -0.094 121.100 121.223 -0.049 0.000 2.072 99 L HA -0.022 4.318 4.340 -0.001 0.000 0.205 99 L C 2.188 179.124 176.870 0.109 0.000 1.079 99 L CA 1.540 56.513 54.840 0.222 0.000 0.752 99 L CB -0.414 41.853 42.059 0.346 0.000 0.906 99 L HN 0.419 nan 8.230 nan 0.000 0.436 100 I N -0.225 120.403 120.570 0.096 0.000 2.208 100 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 100 I C 2.395 178.549 176.117 0.062 0.000 1.097 100 I CA 1.398 62.735 61.300 0.063 0.000 1.363 100 I CB -0.629 37.392 38.000 0.035 0.000 1.051 100 I HN 0.441 nan 8.210 nan 0.000 0.413 101 N N 1.333 120.047 118.700 0.024 0.000 2.061 101 N HA -0.217 4.522 4.740 -0.001 0.000 0.193 101 N C 1.965 177.546 175.510 0.119 0.000 1.030 101 N CA 1.887 54.972 53.050 0.058 0.000 0.856 101 N CB -0.133 38.381 38.487 0.044 0.000 1.023 101 N HN 0.289 nan 8.380 nan 0.000 0.424 102 M N -0.023 119.600 119.600 0.038 0.000 2.108 102 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 102 M C 2.228 178.494 176.300 -0.057 0.000 1.066 102 M CA 1.112 56.352 55.300 -0.101 0.000 1.107 102 M CB -0.190 32.229 32.600 -0.301 0.000 1.356 102 M HN -0.047 nan 8.290 nan 0.000 0.406 103 V N -0.274 119.640 119.914 0.000 0.000 2.407 103 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 103 V C 2.083 178.224 176.094 0.079 0.000 1.055 103 V CA 1.749 64.056 62.300 0.012 0.000 1.049 103 V CB -0.761 31.066 31.823 0.007 0.000 0.662 103 V HN 0.377 nan 8.190 nan 0.000 0.455 104 F N 0.533 120.478 119.950 -0.009 0.000 2.186 104 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 104 F C 2.510 178.337 175.800 0.045 0.000 1.090 104 F CA 2.195 60.212 58.000 0.028 0.000 1.307 104 F CB -0.081 38.956 39.000 0.061 0.000 1.019 104 F HN 0.133 nan 8.300 nan 0.000 0.489 105 Q N -0.456 119.519 119.800 0.292 0.000 2.096 105 Q HA -0.093 4.246 4.340 -0.001 0.000 0.197 105 Q C 1.769 177.826 176.000 0.095 0.000 0.964 105 Q CA 1.446 57.382 55.803 0.222 0.000 0.838 105 Q CB 0.062 28.964 28.738 0.273 0.000 0.906 105 Q HN 0.462 nan 8.270 nan 0.000 0.444 106 M N -0.838 118.779 119.600 0.029 0.000 2.331 106 M HA 0.278 4.757 4.480 -0.001 0.000 0.266 106 M C 0.372 176.664 176.300 -0.014 0.000 1.055 106 M CA 0.454 55.758 55.300 0.007 0.000 1.048 106 M CB 1.765 34.336 32.600 -0.049 0.000 1.460 106 M HN 0.255 nan 8.290 nan 0.000 0.519 107 G N 1.570 110.348 108.800 -0.036 0.000 2.712 107 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.686 107 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.686 107 G C 0.001 174.881 174.900 -0.033 0.000 1.321 107 G CA -0.051 45.023 45.100 -0.044 0.000 0.813 107 G HN 0.461 nan 8.290 nan 0.000 0.599 108 E N -0.445 119.736 120.200 -0.032 0.000 2.058 108 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 108 E C 2.715 179.311 176.600 -0.008 0.000 0.997 108 E CA 2.761 59.146 56.400 -0.025 0.000 0.801 108 E CB -0.243 29.440 29.700 -0.029 0.000 0.746 108 E HN 0.828 nan 8.360 nan 0.000 0.450 109 T N -1.241 113.310 114.554 -0.005 0.000 2.652 109 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 109 T C 2.008 176.730 174.700 0.037 0.000 1.039 109 T CA 1.242 63.349 62.100 0.010 0.000 1.153 109 T CB -1.256 67.614 68.868 0.003 0.000 0.863 109 T HN 0.317 nan 8.240 nan 0.000 0.428 110 G N 1.162 109.986 108.800 0.041 0.000 2.446 110 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.217 110 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.217 110 G C 1.702 176.699 174.900 0.162 0.000 1.168 110 G CA 1.082 46.238 45.100 0.093 0.000 0.771 110 G HN 0.492 nan 8.290 nan 0.000 0.551 111 V N 1.539 121.479 119.914 0.043 0.000 2.358 111 V HA -0.048 4.071 4.120 -0.001 0.000 0.246 111 V C 3.281 179.441 176.094 0.110 0.000 1.047 111 V CA 1.711 64.003 62.300 -0.012 0.000 1.035 111 V CB -0.893 30.840 31.823 -0.150 0.000 0.658 111 V HN 0.455 nan 8.190 nan 0.000 0.452 112 A N 0.738 123.600 122.820 0.070 0.000 2.131 112 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 112 A C 2.209 179.851 177.584 0.097 0.000 1.158 112 A CA 1.644 53.721 52.037 0.067 0.000 0.665 112 A CB -0.887 18.133 19.000 0.034 0.000 0.795 112 A HN 0.572 nan 8.150 nan 0.000 0.460 113 G N -2.205 106.682 108.800 0.144 0.000 2.813 113 G HA2 0.134 4.093 3.960 -0.001 0.000 0.209 113 G HA3 0.134 4.093 3.960 -0.001 0.000 0.209 113 G C 0.482 175.417 174.900 0.058 0.000 1.150 113 G CA -0.077 45.076 45.100 0.088 0.000 0.785 113 G HN 0.446 nan 8.290 nan 0.000 0.535 114 F N 1.821 121.750 119.950 -0.036 0.000 2.833 114 F HA 0.204 4.729 4.527 -0.003 0.000 0.327 114 F C 2.021 177.799 175.800 -0.038 0.000 1.184 114 F CA -0.382 57.596 58.000 -0.037 0.000 1.328 114 F CB 0.111 39.074 39.000 -0.063 0.000 1.440 114 F HN -0.057 nan 8.300 nan 0.000 0.569 115 T N -0.089 114.512 114.554 0.079 0.000 2.624 115 T HA -0.255 4.095 4.350 -0.001 0.000 0.268 115 T C 2.025 176.741 174.700 0.026 0.000 1.041 115 T CA 1.814 63.938 62.100 0.040 0.000 1.159 115 T CB -0.095 68.777 68.868 0.008 0.000 0.863 115 T HN 0.385 nan 8.240 nan 0.000 0.434 116 N N 0.747 119.455 118.700 0.013 0.000 2.188 116 N HA -0.004 4.735 4.740 -0.001 0.000 0.184 116 N C 2.209 177.726 175.510 0.012 0.000 1.018 116 N CA 0.943 53.994 53.050 0.002 0.000 0.858 116 N CB -0.474 38.006 38.487 -0.012 0.000 0.989 116 N HN 0.276 nan 8.380 nan 0.000 0.426 117 S N 1.415 117.148 115.700 0.055 0.000 2.368 117 S HA 0.053 4.522 4.470 -0.001 0.000 0.224 117 S C 2.173 176.761 174.600 -0.021 0.000 1.029 117 S CA 0.536 58.762 58.200 0.042 0.000 0.988 117 S CB -0.221 63.065 63.200 0.142 0.000 0.838 117 S HN 0.230 nan 8.310 nan 0.000 0.462 118 L N 1.140 122.367 121.223 0.007 0.000 2.042 118 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 118 L C 2.633 179.485 176.870 -0.030 0.000 1.076 118 L CA 1.376 56.205 54.840 -0.020 0.000 0.749 118 L CB -0.538 41.532 42.059 0.017 0.000 0.893 118 L HN 0.266 nan 8.230 nan 0.000 0.432 119 R N -0.453 120.033 120.500 -0.024 0.000 2.096 119 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 119 R C 2.261 178.518 176.300 -0.072 0.000 1.127 119 R CA 1.284 57.360 56.100 -0.039 0.000 0.968 119 R CB -0.398 29.883 30.300 -0.032 0.000 0.861 119 R HN 0.312 nan 8.270 nan 0.000 0.440 120 M N 0.595 120.149 119.600 -0.076 0.000 2.117 120 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 120 M C 2.149 178.344 176.300 -0.175 0.000 1.065 120 M CA 1.599 56.830 55.300 -0.115 0.000 1.114 120 M CB -0.171 32.379 32.600 -0.083 0.000 1.361 120 M HN 0.118 nan 8.290 nan 0.000 0.408 121 L N -0.629 120.518 121.223 -0.126 0.000 2.093 121 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 121 L C 2.541 179.337 176.870 -0.123 0.000 1.085 121 L CA 1.300 56.087 54.840 -0.088 0.000 0.755 121 L CB -0.571 41.457 42.059 -0.052 0.000 0.904 121 L HN 0.381 nan 8.230 nan 0.000 0.435 122 Q N -0.142 119.605 119.800 -0.088 0.000 2.170 122 Q HA -0.231 4.108 4.340 -0.001 0.000 0.203 122 Q C 1.943 177.859 176.000 -0.139 0.000 0.976 122 Q CA 1.366 57.129 55.803 -0.067 0.000 0.858 122 Q CB 0.135 28.848 28.738 -0.041 0.000 0.907 122 Q HN 0.524 nan 8.270 nan 0.000 0.433 123 Q N -0.195 119.486 119.800 -0.198 0.000 2.403 123 Q HA 0.017 4.356 4.340 -0.001 0.000 0.203 123 Q C -0.532 175.230 176.000 -0.397 0.000 0.932 123 Q CA 0.180 55.846 55.803 -0.229 0.000 0.945 123 Q CB 0.453 29.079 28.738 -0.186 0.000 1.045 123 Q HN 0.195 nan 8.270 nan 0.000 0.511 124 K N 0.183 120.181 120.400 -0.671 0.000 3.117 124 K HA -0.199 4.120 4.320 -0.001 0.000 0.269 124 K C -0.713 175.086 176.600 -1.334 0.000 1.098 124 K CA 0.555 55.987 56.287 -1.425 0.000 0.785 124 K CB -1.446 30.513 32.500 -0.902 0.000 1.242 124 K HN 0.219 nan 8.250 nan 0.000 0.491 125 R N 0.373 120.400 120.500 -0.787 0.000 3.171 125 R HA 0.122 4.461 4.340 -0.001 0.000 0.241 125 R C 0.732 176.881 176.300 -0.252 0.000 1.421 125 R CA -0.365 55.475 56.100 -0.433 0.000 1.444 125 R CB -0.233 29.925 30.300 -0.236 0.000 1.247 125 R HN 0.282 nan 8.270 nan 0.000 0.636 126 W N 0.730 122.028 121.300 -0.003 0.000 2.317 126 W HA -0.202 4.458 4.660 0.000 0.000 0.318 126 W C 1.108 177.636 176.519 0.015 0.000 1.227 126 W CA 0.740 58.091 57.345 0.011 0.000 1.269 126 W CB -0.084 29.393 29.460 0.028 0.000 1.155 126 W HN 0.398 nan 8.180 nan 0.000 0.484 127 D N 0.024 120.556 120.400 0.220 0.000 2.144 127 D HA -0.144 4.496 4.640 -0.001 0.000 0.200 127 D C 1.770 178.120 176.300 0.082 0.000 0.978 127 D CA 1.515 55.596 54.000 0.135 0.000 0.833 127 D CB -0.286 40.573 40.800 0.097 0.000 0.961 127 D HN 0.171 nan 8.370 nan 0.000 0.470 128 E N 0.377 120.603 120.200 0.044 0.000 2.106 128 E HA -0.032 4.318 4.350 -0.001 0.000 0.192 128 E C 2.019 178.633 176.600 0.023 0.000 0.984 128 E CA 1.042 57.451 56.400 0.015 0.000 0.806 128 E CB -0.190 29.498 29.700 -0.021 0.000 0.750 128 E HN 0.236 nan 8.360 nan 0.000 0.458 129 A N 1.239 124.079 122.820 0.034 0.000 1.902 129 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 129 A C 2.396 180.021 177.584 0.067 0.000 1.181 129 A CA 1.776 53.831 52.037 0.029 0.000 0.623 129 A CB -0.917 18.090 19.000 0.012 0.000 0.818 129 A HN 0.291 nan 8.150 nan 0.000 0.443 130 A N -0.581 122.306 122.820 0.111 0.000 1.908 130 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 130 A C 2.252 179.879 177.584 0.073 0.000 1.181 130 A CA 1.947 54.061 52.037 0.129 0.000 0.627 130 A CB -0.966 18.119 19.000 0.142 0.000 0.818 130 A HN 0.402 nan 8.150 nan 0.000 0.445 131 V N 0.975 120.913 119.914 0.040 0.000 2.307 131 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 131 V C 2.515 178.607 176.094 -0.004 0.000 1.045 131 V CA 2.114 64.412 62.300 -0.003 0.000 1.024 131 V CB -0.900 30.921 31.823 -0.003 0.000 0.651 131 V HN 0.751 nan 8.190 nan 0.000 0.449 132 N N 0.239 118.955 118.700 0.027 0.000 2.120 132 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 132 N C 1.881 177.457 175.510 0.109 0.000 1.024 132 N CA 1.509 54.584 53.050 0.043 0.000 0.852 132 N CB -0.095 38.416 38.487 0.039 0.000 1.003 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N 0.797 122.123 121.223 0.171 0.000 2.191 133 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 133 L C 2.485 179.561 176.870 0.343 0.000 1.103 133 L CA 1.054 56.114 54.840 0.366 0.000 0.769 133 L CB -0.322 41.981 42.059 0.408 0.000 0.908 133 L HN 0.175 nan 8.230 nan 0.000 0.438 134 A N -0.516 122.333 122.820 0.048 0.000 2.119 134 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 134 A C 1.275 178.721 177.584 -0.229 0.000 1.153 134 A CA 0.714 52.553 52.037 -0.331 0.000 0.692 134 A CB -0.242 18.355 19.000 -0.671 0.000 0.799 134 A HN 0.263 nan 8.150 nan 0.000 0.458 135 K N 1.878 122.251 120.400 -0.044 0.000 2.307 135 K HA 0.241 4.560 4.320 -0.001 0.000 0.240 135 K C -0.620 176.013 176.600 0.055 0.000 1.214 135 K CA 0.265 56.545 56.287 -0.012 0.000 1.149 135 K CB -0.233 32.253 32.500 -0.023 0.000 1.668 135 K HN 0.501 nan 8.250 nan 0.000 0.314 136 S N -0.925 114.861 115.700 0.143 0.000 2.565 136 S HA 0.268 4.737 4.470 -0.001 0.000 0.269 136 S C 0.515 175.274 174.600 0.266 0.000 1.153 136 S CA -1.155 57.170 58.200 0.207 0.000 0.835 136 S CB 2.058 65.525 63.200 0.446 0.000 1.122 136 S HN 0.498 nan 8.310 nan 0.000 0.462 137 R N -0.139 120.497 120.500 0.226 0.000 2.096 137 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 137 R C 1.811 178.299 176.300 0.312 0.000 1.127 137 R CA 1.902 58.132 56.100 0.216 0.000 0.968 137 R CB -0.456 29.946 30.300 0.169 0.000 0.861 137 R HN 0.800 nan 8.270 nan 0.000 0.440 138 W N 0.745 122.177 121.300 0.219 0.000 2.317 138 W HA -0.318 4.342 4.660 -0.000 0.000 0.318 138 W C 1.872 178.528 176.519 0.228 0.000 1.227 138 W CA 1.993 59.480 57.345 0.237 0.000 1.269 138 W CB -0.978 28.690 29.460 0.347 0.000 1.155 138 W HN 0.210 nan 8.180 nan 0.000 0.484 139 Y N 1.365 121.662 120.300 -0.004 0.000 2.293 139 Y HA -0.154 4.395 4.550 -0.001 0.000 0.291 139 Y C 2.031 177.848 175.900 -0.138 0.000 1.137 139 Y CA 2.528 60.452 58.100 -0.293 0.000 1.202 139 Y CB -0.786 37.600 38.460 -0.122 0.000 0.990 139 Y HN 0.022 nan 8.280 nan 0.000 0.537 140 N N -0.742 118.053 118.700 0.158 0.000 2.354 140 N HA -0.134 4.605 4.740 -0.001 0.000 0.179 140 N C 1.580 177.075 175.510 -0.026 0.000 1.021 140 N CA 1.080 54.170 53.050 0.066 0.000 0.887 140 N CB 0.031 38.597 38.487 0.132 0.000 0.974 140 N HN 0.360 nan 8.380 nan 0.000 0.437 141 Q N -0.575 119.226 119.800 0.002 0.000 2.204 141 Q HA 0.071 4.410 4.340 -0.001 0.000 0.198 141 Q C 0.379 176.339 176.000 -0.066 0.000 0.946 141 Q CA 0.993 56.791 55.803 -0.008 0.000 0.859 141 Q CB 0.274 29.045 28.738 0.055 0.000 0.946 141 Q HN 0.383 nan 8.270 nan 0.000 0.474 142 T N -1.571 112.902 114.554 -0.134 0.000 3.410 142 T HA 0.282 4.631 4.350 -0.001 0.000 0.328 142 T C -2.320 172.163 174.700 -0.362 0.000 1.567 142 T CA -1.558 60.437 62.100 -0.176 0.000 1.626 142 T CB 1.317 70.141 68.868 -0.073 0.000 0.939 142 T HN -0.117 nan 8.240 nan 0.000 0.656 143 P HA -0.096 nan 4.420 nan 0.000 0.217 143 P C 1.096 178.115 177.300 -0.468 0.000 1.150 143 P CA 1.093 63.793 63.100 -0.668 0.000 0.832 143 P CB 0.115 31.424 31.700 -0.652 0.000 0.787 144 N N -0.441 118.084 118.700 -0.290 0.000 2.142 144 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 144 N C 2.164 177.564 175.510 -0.185 0.000 1.023 144 N CA 0.659 53.584 53.050 -0.207 0.000 0.852 144 N CB -0.332 38.068 38.487 -0.145 0.000 0.998 144 N HN 0.059 nan 8.380 nan 0.000 0.424 145 R N 1.021 121.425 120.500 -0.159 0.000 2.066 145 R HA -0.021 4.318 4.340 -0.001 0.000 0.232 145 R C 2.169 178.396 176.300 -0.121 0.000 1.131 145 R CA 1.277 57.333 56.100 -0.074 0.000 0.955 145 R CB -0.252 30.062 30.300 0.023 0.000 0.851 145 R HN 0.180 nan 8.270 nan 0.000 0.432 146 A N 1.462 124.048 122.820 -0.391 0.000 1.917 146 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 146 A C 2.013 179.454 177.584 -0.238 0.000 1.182 146 A CA 1.773 53.377 52.037 -0.722 0.000 0.633 146 A CB -0.384 17.776 19.000 -1.400 0.000 0.819 146 A HN 0.366 nan 8.150 nan 0.000 0.448 147 K N -0.772 119.528 120.400 -0.166 0.000 2.057 147 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 147 K C 2.339 178.931 176.600 -0.014 0.000 1.049 147 K CA 1.450 57.724 56.287 -0.021 0.000 0.931 147 K CB -0.198 32.268 32.500 -0.056 0.000 0.714 147 K HN 0.426 nan 8.250 nan 0.000 0.440 148 R N 0.437 120.889 120.500 -0.080 0.000 2.073 148 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 148 R C 2.330 178.673 176.300 0.070 0.000 1.134 148 R CA 1.300 57.321 56.100 -0.132 0.000 0.952 148 R CB -0.451 29.592 30.300 -0.428 0.000 0.850 148 R HN 0.017 nan 8.270 nan 0.000 0.433 149 V N 1.328 121.346 119.914 0.173 0.000 2.358 149 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 149 V C 2.252 178.477 176.094 0.217 0.000 1.047 149 V CA 1.580 64.015 62.300 0.225 0.000 1.035 149 V CB -0.361 31.710 31.823 0.413 0.000 0.658 149 V HN 0.261 nan 8.190 nan 0.000 0.452 150 I N 0.047 120.813 120.570 0.325 0.000 2.286 150 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 150 I C 2.501 178.766 176.117 0.246 0.000 1.115 150 I CA 1.749 63.285 61.300 0.393 0.000 1.392 150 I CB -0.538 37.649 38.000 0.312 0.000 1.065 150 I HN 0.293 nan 8.210 nan 0.000 0.418 151 T N -0.135 114.497 114.554 0.131 0.000 2.833 151 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 151 T C 1.876 176.583 174.700 0.011 0.000 1.054 151 T CA 1.803 63.943 62.100 0.066 0.000 1.135 151 T CB -0.236 68.648 68.868 0.027 0.000 0.869 151 T HN 0.381 nan 8.240 nan 0.000 0.466 152 T N 1.311 115.854 114.554 -0.019 0.000 2.737 152 T HA 0.034 4.384 4.350 -0.001 0.000 0.265 152 T C 1.569 176.118 174.700 -0.251 0.000 1.038 152 T CA 0.952 62.940 62.100 -0.188 0.000 1.144 152 T CB -0.485 68.237 68.868 -0.243 0.000 0.866 152 T HN 0.392 nan 8.240 nan 0.000 0.434 153 F N 0.969 120.855 119.950 -0.108 0.000 2.234 153 F HA 0.014 4.540 4.527 -0.001 0.000 0.299 153 F C 2.751 178.411 175.800 -0.234 0.000 1.087 153 F CA 0.679 58.584 58.000 -0.158 0.000 1.340 153 F CB -0.048 38.972 39.000 0.035 0.000 1.031 153 F HN -0.034 nan 8.300 nan 0.000 0.500 154 R N 0.155 120.725 120.500 0.116 0.000 2.075 154 R HA -0.142 4.197 4.340 -0.001 0.000 0.232 154 R C 2.120 178.338 176.300 -0.137 0.000 1.126 154 R CA 1.974 58.108 56.100 0.058 0.000 0.963 154 R CB -0.345 30.017 30.300 0.104 0.000 0.858 154 R HN 0.322 nan 8.270 nan 0.000 0.435 155 T N -4.483 109.966 114.554 -0.175 0.000 3.014 155 T HA 0.201 4.551 4.350 -0.001 0.000 0.250 155 T C 1.244 175.758 174.700 -0.311 0.000 1.060 155 T CA 0.464 62.442 62.100 -0.203 0.000 1.040 155 T CB 0.769 69.567 68.868 -0.117 0.000 0.971 155 T HN 0.378 nan 8.240 nan 0.000 0.497 156 G N 1.833 110.383 108.800 -0.416 0.000 2.168 156 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.257 156 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.257 156 G C 0.241 174.901 174.900 -0.401 0.000 0.997 156 G CA 0.846 45.673 45.100 -0.456 0.000 0.708 156 G HN 1.254 nan 8.290 nan 0.000 0.520 157 T N -4.867 109.471 114.554 -0.360 0.000 2.888 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.288 157 T C 0.371 174.857 174.700 -0.357 0.000 1.063 157 T CA -0.494 61.421 62.100 -0.308 0.000 1.010 157 T CB 1.322 70.122 68.868 -0.113 0.000 1.214 157 T HN 0.268 nan 8.240 nan 0.000 0.533 158 W N 0.346 121.644 121.300 -0.005 0.000 3.330 158 W HA 0.238 4.898 4.660 -0.001 0.000 0.348 158 W C 0.921 177.495 176.519 0.093 0.000 1.205 158 W CA -0.544 56.832 57.345 0.051 0.000 1.841 158 W CB 0.044 29.516 29.460 0.020 0.000 1.084 158 W HN 0.731 nan 8.180 nan 0.000 0.665 159 D N 0.870 121.382 120.400 0.187 0.000 2.172 159 D HA -0.244 4.395 4.640 -0.001 0.000 0.196 159 D C 2.188 178.556 176.300 0.114 0.000 0.999 159 D CA 1.817 55.895 54.000 0.130 0.000 0.856 159 D CB -0.618 40.217 40.800 0.057 0.000 0.934 159 D HN 0.221 nan 8.370 nan 0.000 0.453 160 A N -0.638 122.245 122.820 0.106 0.000 2.121 160 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 160 A C 1.378 178.852 177.584 -0.184 0.000 1.154 160 A CA 0.792 52.798 52.037 -0.052 0.000 0.679 160 A CB -0.496 18.430 19.000 -0.123 0.000 0.795 160 A HN 0.284 nan 8.150 nan 0.000 0.458 161 Y N -0.871 119.503 120.300 0.123 0.000 2.444 161 Y HA 0.247 4.796 4.550 -0.002 0.000 0.249 161 Y C 0.957 176.892 175.900 0.058 0.000 1.134 161 Y CA -0.150 58.011 58.100 0.102 0.000 1.261 161 Y CB 0.450 39.010 38.460 0.167 0.000 1.143 161 Y HN -0.008 nan 8.280 nan 0.000 0.523 162 K N 1.482 121.990 120.400 0.180 0.000 2.298 162 K HA 0.023 4.342 4.320 -0.001 0.000 0.280 162 K C 0.130 176.761 176.600 0.053 0.000 1.032 162 K CA 0.251 56.603 56.287 0.107 0.000 0.958 162 K CB 0.156 32.718 32.500 0.105 0.000 0.978 162 K HN 0.369 nan 8.250 nan 0.000 0.472 163 N N 1.656 120.377 118.700 0.036 0.000 2.862 163 N HA -0.188 4.551 4.740 -0.001 0.000 0.248 163 N C -1.065 174.449 175.510 0.008 0.000 1.116 163 N CA 0.012 53.071 53.050 0.016 0.000 0.727 163 N CB -0.495 37.997 38.487 0.010 0.000 1.083 163 N HN 0.391 nan 8.380 nan 0.000 0.555 164 L N 0.000 121.234 121.223 0.018 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.847 54.840 0.012 0.000 0.813 164 L CB 0.000 42.072 42.059 0.022 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502