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 1yg6_1_N DATA FIRST_RESID 17 DATA SEQUENCE FDIYSRLLKE RVIFLTGQVE DHMANLIVAQ MLFLEAENPE KDIYLYINSP DATA SEQUENCE GGVITAGMSI YDTMQFIKPD VSTICMGQAA SMGAFLLTAG AKGKRFCLPN DATA SEQUENCE SRVMIHQPLG GYQGQATDIE IHAREILKVK GRMNELMALH TGQSLEQIER DATA SEQUENCE DTERDRFLSA PEAVEYGLVD SILTHRN 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 17 F HA 0.000 nan 4.527 nan 0.000 0.279 17 F C 0.000 175.796 175.800 -0.006 0.000 0.967 17 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 17 F CB 0.000 39.003 39.000 0.005 0.000 1.145 18 D N 1.148 121.498 120.400 -0.083 0.000 2.990 18 D HA 0.289 4.930 4.640 0.001 0.000 0.227 18 D C 0.499 176.775 176.300 -0.041 0.000 1.249 18 D CA -0.192 53.691 54.000 -0.195 0.000 0.891 18 D CB 2.517 43.092 40.800 -0.374 0.000 1.647 18 D HN 0.291 nan 8.370 nan 0.000 0.530 19 I N 1.749 122.225 120.570 -0.158 0.000 2.361 19 I HA -0.258 3.913 4.170 0.001 0.000 0.251 19 I C 1.362 177.382 176.117 -0.162 0.000 1.133 19 I CA 1.756 62.928 61.300 -0.213 0.000 1.413 19 I CB -0.144 37.608 38.000 -0.413 0.000 1.073 19 I HN 0.392 nan 8.210 nan 0.000 0.424 20 Y N 0.174 120.485 120.300 0.019 0.000 2.286 20 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 20 Y C 2.786 178.771 175.900 0.142 0.000 1.124 20 Y CA 1.238 59.392 58.100 0.089 0.000 1.178 20 Y CB -1.074 37.416 38.460 0.049 0.000 1.010 20 Y HN 0.121 nan 8.280 nan 0.000 0.536 21 S N -0.014 115.847 115.700 0.269 0.000 2.382 21 S HA -0.168 4.302 4.470 0.001 0.000 0.228 21 S C 2.010 176.755 174.600 0.243 0.000 1.027 21 S CA 1.192 59.560 58.200 0.281 0.000 0.991 21 S CB -0.231 63.241 63.200 0.452 0.000 0.823 21 S HN 0.430 nan 8.310 nan 0.000 0.469 22 R N 0.898 121.523 120.500 0.208 0.000 2.081 22 R HA 0.050 4.391 4.340 0.001 0.000 0.235 22 R C 2.171 178.568 176.300 0.162 0.000 1.131 22 R CA 1.085 57.280 56.100 0.158 0.000 0.960 22 R CB -0.531 29.835 30.300 0.109 0.000 0.856 22 R HN 0.331 nan 8.270 nan 0.000 0.436 23 L N 0.556 121.896 121.223 0.196 0.000 2.201 23 L HA -0.130 4.210 4.340 0.001 0.000 0.212 23 L C 2.264 179.269 176.870 0.225 0.000 1.105 23 L CA 0.358 55.331 54.840 0.221 0.000 0.775 23 L CB -0.245 42.013 42.059 0.332 0.000 0.913 23 L HN 0.184 nan 8.230 nan 0.000 0.440 24 L N -0.044 121.327 121.223 0.247 0.000 2.191 24 L HA -0.188 4.152 4.340 0.001 0.000 0.212 24 L C 2.376 179.386 176.870 0.234 0.000 1.103 24 L CA 1.687 56.671 54.840 0.241 0.000 0.769 24 L CB -0.448 41.756 42.059 0.241 0.000 0.908 24 L HN 0.097 nan 8.230 nan 0.000 0.438 25 K N -0.589 119.935 120.400 0.206 0.000 2.211 25 K HA -0.147 4.173 4.320 0.001 0.000 0.203 25 K C 1.456 178.143 176.600 0.145 0.000 1.050 25 K CA 1.228 57.622 56.287 0.178 0.000 0.945 25 K CB 0.007 32.592 32.500 0.142 0.000 0.732 25 K HN 0.308 nan 8.250 nan 0.000 0.451 26 E N 0.389 120.678 120.200 0.148 0.000 2.465 26 E HA 0.080 4.430 4.350 0.001 0.000 0.191 26 E C -0.530 176.181 176.600 0.186 0.000 1.053 26 E CA -0.048 56.434 56.400 0.137 0.000 0.869 26 E CB 0.135 29.902 29.700 0.112 0.000 0.977 26 E HN 0.103 nan 8.360 nan 0.000 0.483 27 R N -1.194 119.419 120.500 0.187 0.000 3.654 27 R HA -0.130 4.211 4.340 0.001 0.000 0.302 27 R C -0.956 175.488 176.300 0.240 0.000 1.166 27 R CA 0.303 56.519 56.100 0.192 0.000 0.810 27 R CB -2.525 27.869 30.300 0.158 0.000 1.323 27 R HN -0.040 nan 8.270 nan 0.000 0.478 28 V N 1.845 121.882 119.914 0.205 0.000 2.435 28 V HA 0.561 4.681 4.120 0.001 0.000 0.290 28 V C 0.578 176.694 176.094 0.038 0.000 1.030 28 V CA -0.436 61.945 62.300 0.135 0.000 0.881 28 V CB 2.039 33.903 31.823 0.067 0.000 0.983 28 V HN 0.141 nan 8.190 nan 0.000 0.445 29 I N 4.268 124.811 120.570 -0.045 0.000 2.545 29 I HA 0.513 4.683 4.170 0.001 0.000 0.292 29 I C -1.150 174.876 176.117 -0.151 0.000 1.040 29 I CA -0.387 60.906 61.300 -0.013 0.000 1.068 29 I CB 2.192 40.224 38.000 0.054 0.000 1.251 29 I HN 0.411 nan 8.210 nan 0.000 0.424 30 F N 6.106 126.111 119.950 0.092 0.000 2.436 30 F HA 0.442 4.969 4.527 0.000 0.000 0.340 30 F C -0.283 175.531 175.800 0.023 0.000 1.113 30 F CA -0.820 57.224 58.000 0.073 0.000 1.022 30 F CB 1.592 40.580 39.000 -0.020 0.000 1.128 30 F HN 0.141 nan 8.300 nan 0.000 0.466 31 L N 3.935 125.291 121.223 0.222 0.000 2.324 31 L HA 0.596 4.937 4.340 0.001 0.000 0.274 31 L C -0.789 176.165 176.870 0.139 0.000 1.012 31 L CA -0.220 54.701 54.840 0.136 0.000 0.859 31 L CB 0.313 42.436 42.059 0.107 0.000 1.224 31 L HN 0.554 nan 8.230 nan 0.000 0.429 32 T N 3.446 118.057 114.554 0.095 0.000 2.861 32 T HA 0.843 5.193 4.350 0.001 0.000 0.287 32 T C 0.121 174.848 174.700 0.045 0.000 1.003 32 T CA 0.086 62.231 62.100 0.074 0.000 0.977 32 T CB 1.625 70.519 68.868 0.044 0.000 0.996 32 T HN 1.180 nan 8.240 nan 0.000 0.448 33 G N 2.023 110.851 108.800 0.046 0.000 2.642 33 G HA2 -0.180 3.780 3.960 0.001 0.000 0.231 33 G HA3 -0.180 3.780 3.960 0.001 0.000 0.231 33 G C -0.378 174.545 174.900 0.038 0.000 1.338 33 G CA -0.621 44.500 45.100 0.036 0.000 0.883 33 G HN 0.866 nan 8.290 nan 0.000 0.570 34 Q N -0.524 119.295 119.800 0.032 0.000 2.337 34 Q HA 0.380 4.720 4.340 0.001 0.000 0.270 34 Q C 0.427 176.448 176.000 0.035 0.000 1.002 34 Q CA -0.241 55.582 55.803 0.032 0.000 0.888 34 Q CB 0.775 29.531 28.738 0.029 0.000 1.222 34 Q HN 0.617 nan 8.270 nan 0.000 0.400 35 V N 4.930 124.865 119.914 0.035 0.000 2.455 35 V HA 0.113 4.233 4.120 0.001 0.000 0.273 35 V C -0.208 175.902 176.094 0.028 0.000 1.045 35 V CA 0.158 62.478 62.300 0.034 0.000 0.976 35 V CB 0.733 32.577 31.823 0.036 0.000 0.993 35 V HN 0.873 nan 8.190 nan 0.000 0.475 36 E N 2.159 122.376 120.200 0.028 0.000 2.445 36 E HA 0.402 4.752 4.350 0.001 0.000 0.279 36 E C -0.067 176.533 176.600 -0.000 0.000 1.018 36 E CA -0.786 55.627 56.400 0.022 0.000 0.816 36 E CB 0.568 30.295 29.700 0.044 0.000 1.356 36 E HN 0.168 nan 8.360 nan 0.000 0.462 37 D N -0.066 120.305 120.400 -0.048 0.000 2.133 37 D HA -0.196 4.444 4.640 0.001 0.000 0.192 37 D C 1.281 177.448 176.300 -0.221 0.000 1.001 37 D CA 2.117 56.021 54.000 -0.161 0.000 0.844 37 D CB -0.272 40.363 40.800 -0.276 0.000 0.944 37 D HN 0.573 nan 8.370 nan 0.000 0.447 38 H N -0.375 118.701 119.070 0.010 0.000 2.363 38 H HA -0.031 4.525 4.556 0.000 0.000 0.301 38 H C 2.120 177.453 175.328 0.009 0.000 1.074 38 H CA 1.582 57.635 56.048 0.008 0.000 1.354 38 H CB -0.188 29.576 29.762 0.005 0.000 1.397 38 H HN 0.187 nan 8.280 nan 0.000 0.516 39 M N -0.066 119.598 119.600 0.108 0.000 2.296 39 M HA 0.121 4.601 4.480 0.001 0.000 0.265 39 M C 2.272 178.598 176.300 0.043 0.000 1.064 39 M CA 1.779 57.117 55.300 0.062 0.000 1.109 39 M CB -0.317 32.311 32.600 0.047 0.000 1.396 39 M HN 0.135 nan 8.290 nan 0.000 0.430 40 A N 0.563 123.400 122.820 0.029 0.000 1.930 40 A HA -0.100 4.220 4.320 0.001 0.000 0.217 40 A C 2.137 179.733 177.584 0.020 0.000 1.175 40 A CA 1.933 53.984 52.037 0.024 0.000 0.627 40 A CB -1.160 17.846 19.000 0.011 0.000 0.815 40 A HN 0.643 nan 8.150 nan 0.000 0.443 41 N N -0.594 118.108 118.700 0.004 0.000 2.188 41 N HA -0.121 4.620 4.740 0.001 0.000 0.184 41 N C 1.529 177.058 175.510 0.033 0.000 1.018 41 N CA 1.182 54.237 53.050 0.008 0.000 0.858 41 N CB -0.255 38.225 38.487 -0.011 0.000 0.989 41 N HN 0.324 nan 8.380 nan 0.000 0.426 42 L N 0.522 121.770 121.223 0.041 0.000 2.046 42 L HA 0.013 4.354 4.340 0.001 0.000 0.208 42 L C 1.771 178.669 176.870 0.047 0.000 1.077 42 L CA 1.403 56.269 54.840 0.043 0.000 0.747 42 L CB -0.435 41.646 42.059 0.037 0.000 0.896 42 L HN 0.280 nan 8.230 nan 0.000 0.432 43 I N -1.913 118.686 120.570 0.048 0.000 2.179 43 I HA -0.277 3.894 4.170 0.001 0.000 0.242 43 I C 2.321 178.475 176.117 0.062 0.000 1.088 43 I CA 1.082 62.416 61.300 0.057 0.000 1.357 43 I CB -0.299 37.734 38.000 0.055 0.000 1.051 43 I HN 0.048 nan 8.210 nan 0.000 0.409 44 V N 1.102 121.048 119.914 0.054 0.000 2.332 44 V HA -0.342 3.779 4.120 0.001 0.000 0.248 44 V C 2.707 178.844 176.094 0.072 0.000 1.055 44 V CA 2.122 64.455 62.300 0.056 0.000 1.038 44 V CB -1.022 30.824 31.823 0.039 0.000 0.651 44 V HN 0.517 nan 8.190 nan 0.000 0.450 45 A N -1.025 121.836 122.820 0.070 0.000 1.902 45 A HA -0.291 4.029 4.320 0.001 0.000 0.217 45 A C 2.168 179.829 177.584 0.129 0.000 1.181 45 A CA 1.962 54.050 52.037 0.086 0.000 0.623 45 A CB -0.476 18.561 19.000 0.061 0.000 0.818 45 A HN 0.633 nan 8.150 nan 0.000 0.443 46 Q N -1.072 118.798 119.800 0.118 0.000 2.119 46 Q HA -0.092 4.249 4.340 0.001 0.000 0.201 46 Q C 2.171 178.286 176.000 0.190 0.000 0.972 46 Q CA 1.599 57.503 55.803 0.168 0.000 0.847 46 Q CB -0.249 28.567 28.738 0.130 0.000 0.903 46 Q HN 0.721 nan 8.270 nan 0.000 0.433 47 M N 0.015 119.690 119.600 0.125 0.000 2.175 47 M HA -0.150 4.330 4.480 0.001 0.000 0.264 47 M C 2.008 178.367 176.300 0.099 0.000 1.063 47 M CA 1.262 56.618 55.300 0.094 0.000 1.119 47 M CB -0.120 32.519 32.600 0.065 0.000 1.377 47 M HN 0.222 nan 8.290 nan 0.000 0.415 48 L N -1.092 120.205 121.223 0.124 0.000 2.093 48 L HA -0.187 4.154 4.340 0.001 0.000 0.208 48 L C 2.481 179.430 176.870 0.132 0.000 1.085 48 L CA 1.055 55.968 54.840 0.122 0.000 0.755 48 L CB -0.635 41.498 42.059 0.123 0.000 0.904 48 L HN 0.227 nan 8.230 nan 0.000 0.435 49 F N 0.800 120.774 119.950 0.042 0.000 2.102 49 F HA -0.202 4.325 4.527 0.000 0.000 0.298 49 F C 2.184 178.004 175.800 0.033 0.000 1.105 49 F CA 1.491 59.515 58.000 0.039 0.000 1.239 49 F CB -0.226 38.802 39.000 0.047 0.000 0.991 49 F HN -0.139 nan 8.300 nan 0.000 0.474 50 L N 0.230 121.420 121.223 -0.055 0.000 2.046 50 L HA -0.217 4.124 4.340 0.001 0.000 0.208 50 L C 2.557 179.325 176.870 -0.171 0.000 1.077 50 L CA 1.959 56.703 54.840 -0.161 0.000 0.747 50 L CB -0.939 41.123 42.059 0.005 0.000 0.896 50 L HN 0.286 nan 8.230 nan 0.000 0.432 51 E N 0.597 120.741 120.200 -0.093 0.000 2.110 51 E HA -0.250 4.101 4.350 0.001 0.000 0.193 51 E C 2.143 178.677 176.600 -0.109 0.000 0.988 51 E CA 1.254 57.604 56.400 -0.083 0.000 0.804 51 E CB 0.046 29.723 29.700 -0.037 0.000 0.745 51 E HN 0.467 nan 8.360 nan 0.000 0.458 52 A N 0.982 123.721 122.820 -0.136 0.000 1.968 52 A HA -0.119 4.201 4.320 0.001 0.000 0.217 52 A C 1.936 179.403 177.584 -0.194 0.000 1.169 52 A CA 1.057 53.013 52.037 -0.135 0.000 0.638 52 A CB -0.227 18.713 19.000 -0.101 0.000 0.812 52 A HN 0.191 nan 8.150 nan 0.000 0.446 53 E N -0.181 119.824 120.200 -0.324 0.000 2.152 53 E HA -0.056 4.295 4.350 0.001 0.000 0.192 53 E C 0.083 176.584 176.600 -0.165 0.000 0.983 53 E CA 0.654 56.875 56.400 -0.297 0.000 0.818 53 E CB -0.017 29.418 29.700 -0.443 0.000 0.758 53 E HN 0.550 nan 8.360 nan 0.000 0.467 54 N N -0.797 117.818 118.700 -0.143 0.000 3.049 54 N HA 0.034 4.775 4.740 0.001 0.000 0.241 54 N C -2.600 172.858 175.510 -0.088 0.000 1.323 54 N CA -0.749 52.245 53.050 -0.093 0.000 0.824 54 N CB 1.397 39.841 38.487 -0.073 0.000 1.557 54 N HN -0.231 nan 8.380 nan 0.000 0.612 55 P HA 0.032 nan 4.420 nan 0.000 0.242 55 P C 0.534 177.789 177.300 -0.076 0.000 1.197 55 P CA 0.787 63.839 63.100 -0.080 0.000 0.765 55 P CB 0.851 32.505 31.700 -0.076 0.000 0.936 56 E N 0.303 120.463 120.200 -0.066 0.000 2.162 56 E HA 0.083 4.433 4.350 0.001 0.000 0.193 56 E C 0.621 177.185 176.600 -0.060 0.000 0.953 56 E CA 0.607 56.972 56.400 -0.058 0.000 0.849 56 E CB -0.147 29.526 29.700 -0.045 0.000 0.810 56 E HN 0.181 nan 8.360 nan 0.000 0.470 57 K N 1.733 122.098 120.400 -0.058 0.000 2.295 57 K HA 0.067 4.388 4.320 0.001 0.000 0.270 57 K C -0.442 176.093 176.600 -0.107 0.000 1.011 57 K CA -0.348 55.905 56.287 -0.058 0.000 0.953 57 K CB 0.417 32.898 32.500 -0.031 0.000 0.956 57 K HN 0.056 nan 8.250 nan 0.000 0.477 58 D N 1.512 121.822 120.400 -0.150 0.000 2.368 58 D HA 0.138 4.778 4.640 0.001 0.000 0.240 58 D C 0.110 176.145 176.300 -0.442 0.000 1.169 58 D CA 0.275 54.094 54.000 -0.301 0.000 0.906 58 D CB 0.583 41.145 40.800 -0.397 0.000 1.187 58 D HN 0.260 nan 8.370 nan 0.000 0.435 59 I N 0.906 121.183 120.570 -0.488 0.000 2.569 59 I HA 0.234 4.405 4.170 0.001 0.000 0.296 59 I C -0.909 174.880 176.117 -0.547 0.000 1.028 59 I CA -0.894 60.176 61.300 -0.383 0.000 1.082 59 I CB 1.298 39.202 38.000 -0.159 0.000 1.264 59 I HN 0.169 nan 8.210 nan 0.000 0.429 60 Y N 5.847 126.135 120.300 -0.020 0.000 2.328 60 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 60 Y C -0.435 175.412 175.900 -0.090 0.000 0.966 60 Y CA -0.842 57.219 58.100 -0.065 0.000 1.136 60 Y CB 1.451 39.869 38.460 -0.070 0.000 1.170 60 Y HN 0.300 nan 8.280 nan 0.000 0.470 61 L N 5.055 126.276 121.223 -0.004 0.000 2.277 61 L HA 0.458 4.798 4.340 0.001 0.000 0.284 61 L C -1.469 175.367 176.870 -0.056 0.000 1.028 61 L CA -0.830 54.000 54.840 -0.017 0.000 0.835 61 L CB -0.262 41.790 42.059 -0.012 0.000 1.215 61 L HN 0.480 nan 8.230 nan 0.000 0.425 62 Y N 5.310 125.557 120.300 -0.089 0.000 2.335 62 Y HA 0.458 5.009 4.550 0.000 0.000 0.331 62 Y C 0.206 176.147 175.900 0.068 0.000 1.094 62 Y CA 0.242 58.332 58.100 -0.016 0.000 1.253 62 Y CB 0.918 39.337 38.460 -0.068 0.000 1.203 62 Y HN 0.420 nan 8.280 nan 0.000 0.508 63 I N 3.996 124.693 120.570 0.212 0.000 2.436 63 I HA 0.267 4.437 4.170 0.001 0.000 0.289 63 I C -0.704 175.512 176.117 0.166 0.000 1.010 63 I CA -0.722 60.676 61.300 0.163 0.000 1.098 63 I CB 1.591 39.648 38.000 0.094 0.000 1.266 63 I HN 0.544 nan 8.210 nan 0.000 0.434 64 N N 4.472 123.263 118.700 0.152 0.000 2.653 64 N HA 0.349 5.090 4.740 0.001 0.000 0.261 64 N C -1.690 173.875 175.510 0.092 0.000 1.216 64 N CA -0.138 52.985 53.050 0.122 0.000 0.784 64 N CB 1.482 40.048 38.487 0.131 0.000 1.327 64 N HN 0.590 nan 8.380 nan 0.000 0.539 65 S N 2.760 118.504 115.700 0.074 0.000 2.537 65 S HA 0.606 5.076 4.470 0.001 0.000 0.270 65 S C -2.563 172.062 174.600 0.041 0.000 1.142 65 S CA -1.000 57.234 58.200 0.057 0.000 0.870 65 S CB 1.769 65.005 63.200 0.060 0.000 1.112 65 S HN 0.321 nan 8.310 nan 0.000 0.466 66 P HA 0.323 nan 4.420 nan 0.000 0.255 66 P C 0.862 178.167 177.300 0.009 0.000 1.248 66 P CA 0.854 63.968 63.100 0.022 0.000 0.807 66 P CB -0.109 31.610 31.700 0.032 0.000 1.150 67 G N -0.994 107.817 108.800 0.018 0.000 2.472 67 G HA2 0.267 4.227 3.960 0.001 0.000 0.205 67 G HA3 0.267 4.227 3.960 0.001 0.000 0.205 67 G C -0.195 174.722 174.900 0.027 0.000 1.270 67 G CA -0.277 44.834 45.100 0.018 0.000 0.974 67 G HN 0.608 nan 8.290 nan 0.000 0.542 68 G N -2.770 106.046 108.800 0.026 0.000 2.441 68 G HA2 0.517 4.478 3.960 0.001 0.000 0.222 68 G HA3 0.517 4.478 3.960 0.001 0.000 0.222 68 G C -0.554 174.353 174.900 0.012 0.000 1.254 68 G CA 0.641 45.755 45.100 0.023 0.000 0.959 68 G HN 1.876 nan 8.290 nan 0.000 0.474 69 V N 2.226 122.144 119.914 0.007 0.000 2.521 69 V HA 0.187 4.308 4.120 0.001 0.000 0.286 69 V C 1.914 177.996 176.094 -0.021 0.000 1.034 69 V CA 0.236 62.533 62.300 -0.005 0.000 1.045 69 V CB 0.806 32.627 31.823 -0.003 0.000 0.974 69 V HN 0.594 nan 8.190 nan 0.000 0.480 70 I N 3.825 124.371 120.570 -0.041 0.000 2.142 70 I HA -0.227 3.943 4.170 0.001 0.000 0.240 70 I C 2.641 178.717 176.117 -0.068 0.000 1.078 70 I CA 2.040 63.292 61.300 -0.080 0.000 1.343 70 I CB -0.375 37.561 38.000 -0.108 0.000 1.046 70 I HN 0.937 nan 8.210 nan 0.000 0.405 71 T N -0.539 113.987 114.554 -0.046 0.000 2.788 71 T HA -0.144 4.206 4.350 0.001 0.000 0.268 71 T C 1.967 176.657 174.700 -0.018 0.000 1.044 71 T CA 1.076 63.156 62.100 -0.033 0.000 1.139 71 T CB -0.572 68.280 68.868 -0.026 0.000 0.867 71 T HN 0.366 nan 8.240 nan 0.000 0.454 72 A N 1.966 124.777 122.820 -0.016 0.000 1.877 72 A HA 0.255 4.576 4.320 0.001 0.000 0.216 72 A C 2.780 180.375 177.584 0.019 0.000 1.186 72 A CA 1.639 53.672 52.037 -0.007 0.000 0.620 72 A CB -1.620 17.373 19.000 -0.011 0.000 0.822 72 A HN 0.612 nan 8.150 nan 0.000 0.443 73 G N -1.067 107.745 108.800 0.020 0.000 2.432 73 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 73 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 73 G C 1.393 176.353 174.900 0.100 0.000 1.135 73 G CA 1.251 46.386 45.100 0.058 0.000 0.767 73 G HN 0.340 nan 8.290 nan 0.000 0.550 74 M N 1.982 121.613 119.600 0.052 0.000 2.394 74 M HA -0.007 4.474 4.480 0.001 0.000 0.264 74 M C 2.788 179.173 176.300 0.142 0.000 1.073 74 M CA 1.226 56.586 55.300 0.100 0.000 1.111 74 M CB -0.746 31.859 32.600 0.008 0.000 1.401 74 M HN 0.414 nan 8.290 nan 0.000 0.448 75 S N 0.019 115.769 115.700 0.083 0.000 2.406 75 S HA -0.019 4.451 4.470 0.001 0.000 0.228 75 S C 1.936 176.588 174.600 0.086 0.000 1.020 75 S CA 0.687 58.925 58.200 0.064 0.000 0.965 75 S CB -0.635 62.579 63.200 0.023 0.000 0.798 75 S HN 0.479 nan 8.310 nan 0.000 0.488 76 I N 0.078 120.713 120.570 0.108 0.000 2.286 76 I HA -0.064 4.106 4.170 0.001 0.000 0.245 76 I C 2.514 178.712 176.117 0.135 0.000 1.104 76 I CA 1.439 62.802 61.300 0.105 0.000 1.397 76 I CB -0.487 37.575 38.000 0.103 0.000 1.072 76 I HN 0.267 nan 8.210 nan 0.000 0.417 77 Y N 2.204 122.556 120.300 0.087 0.000 2.097 77 Y HA -0.339 4.212 4.550 0.000 0.000 0.282 77 Y C 2.182 178.137 175.900 0.090 0.000 1.152 77 Y CA 1.978 60.140 58.100 0.103 0.000 1.136 77 Y CB -0.272 38.316 38.460 0.214 0.000 0.975 77 Y HN 0.169 nan 8.280 nan 0.000 0.498 78 D N -0.947 119.591 120.400 0.229 0.000 2.178 78 D HA -0.131 4.509 4.640 0.001 0.000 0.201 78 D C 2.083 178.415 176.300 0.054 0.000 0.980 78 D CA 1.748 55.820 54.000 0.120 0.000 0.842 78 D CB -0.320 40.573 40.800 0.154 0.000 0.948 78 D HN 0.404 nan 8.370 nan 0.000 0.472 79 T N 0.417 115.002 114.554 0.053 0.000 2.857 79 T HA -0.032 4.318 4.350 0.001 0.000 0.266 79 T C 2.102 176.840 174.700 0.063 0.000 1.048 79 T CA 0.593 62.742 62.100 0.082 0.000 1.139 79 T CB -0.027 68.879 68.868 0.063 0.000 0.874 79 T HN 0.122 nan 8.240 nan 0.000 0.455 80 M N 0.926 120.510 119.600 -0.028 0.000 2.108 80 M HA -0.130 4.350 4.480 0.001 0.000 0.261 80 M C 2.470 178.701 176.300 -0.115 0.000 1.066 80 M CA 1.382 56.629 55.300 -0.089 0.000 1.107 80 M CB -0.233 32.272 32.600 -0.159 0.000 1.356 80 M HN 0.107 nan 8.290 nan 0.000 0.406 81 Q N -0.983 118.719 119.800 -0.163 0.000 2.245 81 Q HA -0.040 4.300 4.340 0.001 0.000 0.201 81 Q C 1.871 177.866 176.000 -0.008 0.000 0.955 81 Q CA 1.190 56.920 55.803 -0.122 0.000 0.870 81 Q CB -0.619 28.014 28.738 -0.175 0.000 0.945 81 Q HN 0.507 nan 8.270 nan 0.000 0.461 82 F N 2.474 122.375 119.950 -0.082 0.000 2.146 82 F HA -0.012 4.515 4.527 0.001 0.000 0.298 82 F C 1.240 177.014 175.800 -0.044 0.000 1.096 82 F CA 0.102 58.074 58.000 -0.047 0.000 1.275 82 F CB -0.001 38.984 39.000 -0.026 0.000 1.008 82 F HN -0.011 nan 8.300 nan 0.000 0.480 83 I N -0.497 120.041 120.570 -0.053 0.000 2.938 83 I HA 0.024 4.194 4.170 0.001 0.000 0.285 83 I C 1.214 177.215 176.117 -0.193 0.000 1.182 83 I CA -0.510 60.704 61.300 -0.144 0.000 1.388 83 I CB 0.639 38.633 38.000 -0.010 0.000 1.390 83 I HN 0.075 nan 8.210 nan 0.000 0.600 84 K N 2.264 122.552 120.400 -0.186 0.000 2.026 84 K HA 0.053 4.373 4.320 0.001 0.000 0.208 84 K C -1.513 175.015 176.600 -0.119 0.000 1.048 84 K CA 0.846 57.039 56.287 -0.156 0.000 0.929 84 K CB -1.575 30.844 32.500 -0.134 0.000 0.713 84 K HN 0.557 nan 8.250 nan 0.000 0.439 85 P HA 0.011 nan 4.420 nan 0.000 0.271 85 P C -0.846 176.387 177.300 -0.112 0.000 1.218 85 P CA 0.109 63.146 63.100 -0.105 0.000 0.780 85 P CB 0.451 32.087 31.700 -0.105 0.000 0.901 86 D N 0.601 120.931 120.400 -0.117 0.000 2.345 86 D HA 0.171 4.811 4.640 0.001 0.000 0.247 86 D C -0.386 175.824 176.300 -0.151 0.000 1.108 86 D CA 0.145 54.074 54.000 -0.119 0.000 0.894 86 D CB 0.630 41.366 40.800 -0.106 0.000 1.203 86 D HN -0.064 nan 8.370 nan 0.000 0.430 87 V N 2.003 121.834 119.914 -0.138 0.000 2.334 87 V HA 0.185 4.306 4.120 0.001 0.000 0.281 87 V C 0.383 176.397 176.094 -0.134 0.000 1.016 87 V CA -0.640 61.571 62.300 -0.148 0.000 0.832 87 V CB 1.404 33.160 31.823 -0.112 0.000 0.999 87 V HN 0.471 nan 8.190 nan 0.000 0.439 88 S N 4.420 120.030 115.700 -0.149 0.000 2.537 88 S HA 0.561 5.032 4.470 0.001 0.000 0.275 88 S C 0.246 174.837 174.600 -0.014 0.000 1.272 88 S CA -0.361 57.813 58.200 -0.045 0.000 1.050 88 S CB 0.727 63.973 63.200 0.077 0.000 0.961 88 S HN 0.937 nan 8.310 nan 0.000 0.496 89 T N 2.838 117.376 114.554 -0.028 0.000 2.855 89 T HA 0.722 5.072 4.350 0.001 0.000 0.281 89 T C -0.385 174.321 174.700 0.010 0.000 1.007 89 T CA -0.765 61.313 62.100 -0.037 0.000 1.009 89 T CB 0.745 69.574 68.868 -0.066 0.000 0.983 89 T HN 0.534 nan 8.240 nan 0.000 0.455 90 I N 1.754 122.279 120.570 -0.074 0.000 2.500 90 I HA 0.321 4.492 4.170 0.001 0.000 0.286 90 I C -0.164 175.947 176.117 -0.010 0.000 1.063 90 I CA -0.900 60.353 61.300 -0.077 0.000 1.062 90 I CB 1.771 39.518 38.000 -0.422 0.000 1.223 90 I HN 0.826 nan 8.210 nan 0.000 0.435 91 C N 9.101 128.438 119.300 0.061 0.000 2.415 91 C HA 0.723 5.183 4.460 0.001 0.000 0.369 91 C C 0.252 175.319 174.990 0.129 0.000 1.279 91 C CA -0.452 58.622 59.018 0.092 0.000 1.886 91 C CB -0.618 27.165 27.740 0.072 0.000 2.468 91 C HN 0.805 nan 8.230 nan 0.000 0.553 92 M N 6.476 126.175 119.600 0.165 0.000 2.327 92 M HA 0.671 5.151 4.480 0.001 0.000 0.298 92 M C 0.516 176.892 176.300 0.126 0.000 1.065 92 M CA 0.414 55.812 55.300 0.164 0.000 0.916 92 M CB 1.730 34.472 32.600 0.236 0.000 1.630 92 M HN 1.047 nan 8.290 nan 0.000 0.442 93 G N 2.760 111.617 108.800 0.094 0.000 4.886 93 G HA2 -0.276 3.684 3.960 0.001 0.000 0.305 93 G HA3 -0.276 3.684 3.960 0.001 0.000 0.305 93 G C -0.327 174.617 174.900 0.075 0.000 1.483 93 G CA 0.726 45.872 45.100 0.076 0.000 1.029 93 G HN 1.295 nan 8.290 nan 0.000 0.746 94 Q N -0.719 119.129 119.800 0.079 0.000 2.435 94 Q HA 0.723 5.063 4.340 0.001 0.000 0.282 94 Q C -1.076 174.964 176.000 0.066 0.000 1.020 94 Q CA -0.389 55.459 55.803 0.075 0.000 0.820 94 Q CB 1.987 30.771 28.738 0.077 0.000 1.436 94 Q HN 2.002 nan 8.270 nan 0.000 0.395 95 A N 1.147 123.997 122.820 0.050 0.000 2.522 95 A HA 0.819 5.139 4.320 0.001 0.000 0.285 95 A C -1.112 176.470 177.584 -0.004 0.000 1.198 95 A CA -0.018 52.039 52.037 0.033 0.000 0.742 95 A CB 0.977 19.998 19.000 0.034 0.000 1.176 95 A HN 0.901 nan 8.150 nan 0.000 0.444 96 A N 1.791 124.597 122.820 -0.023 0.000 2.374 96 A HA 0.893 5.213 4.320 0.001 0.000 0.317 96 A C 0.833 178.341 177.584 -0.127 0.000 1.094 96 A CA 0.334 52.309 52.037 -0.102 0.000 0.765 96 A CB 0.564 19.503 19.000 -0.102 0.000 1.268 96 A HN 2.002 nan 8.150 nan 0.000 0.438 97 S N -0.118 115.431 115.700 -0.252 0.000 4.112 97 S HA -0.345 4.125 4.470 0.001 0.000 0.602 97 S C 1.494 176.070 174.600 -0.041 0.000 1.939 97 S CA 1.951 60.009 58.200 -0.238 0.000 4.230 97 S CB -1.283 61.798 63.200 -0.199 0.000 0.245 97 S HN 1.796 nan 8.310 nan 0.000 0.530 98 M N 2.989 122.589 119.600 -0.000 0.000 2.346 98 M HA 0.065 4.545 4.480 0.001 0.000 0.263 98 M C 1.816 178.179 176.300 0.106 0.000 1.064 98 M CA 2.458 57.789 55.300 0.053 0.000 1.083 98 M CB -1.224 31.387 32.600 0.019 0.000 1.399 98 M HN 0.591 nan 8.290 nan 0.000 0.435 99 G N -0.880 107.953 108.800 0.055 0.000 2.402 99 G HA2 -0.055 3.905 3.960 0.001 0.000 0.216 99 G HA3 -0.055 3.905 3.960 0.001 0.000 0.216 99 G C 1.531 176.465 174.900 0.056 0.000 1.162 99 G CA 0.800 45.934 45.100 0.058 0.000 0.777 99 G HN 0.647 nan 8.290 nan 0.000 0.539 100 A N 0.233 123.075 122.820 0.036 0.000 1.930 100 A HA 0.147 4.467 4.320 0.001 0.000 0.217 100 A C 2.124 179.738 177.584 0.052 0.000 1.175 100 A CA 1.337 53.387 52.037 0.021 0.000 0.627 100 A CB -0.482 18.505 19.000 -0.021 0.000 0.815 100 A HN 0.370 nan 8.150 nan 0.000 0.443 101 F N 0.688 120.612 119.950 -0.042 0.000 2.102 101 F HA -0.122 4.405 4.527 0.000 0.000 0.298 101 F C 1.858 177.640 175.800 -0.030 0.000 1.105 101 F CA 1.744 59.719 58.000 -0.041 0.000 1.239 101 F CB -0.176 38.793 39.000 -0.051 0.000 0.991 101 F HN 0.133 nan 8.300 nan 0.000 0.474 102 L N -0.465 120.825 121.223 0.112 0.000 2.156 102 L HA -0.161 4.180 4.340 0.001 0.000 0.208 102 L C 2.360 179.188 176.870 -0.071 0.000 1.095 102 L CA 0.585 55.447 54.840 0.036 0.000 0.770 102 L CB -0.807 41.326 42.059 0.123 0.000 0.914 102 L HN 0.281 nan 8.230 nan 0.000 0.439 103 L N -0.375 120.819 121.223 -0.049 0.000 2.012 103 L HA -0.215 4.125 4.340 0.001 0.000 0.210 103 L C 2.465 179.258 176.870 -0.128 0.000 1.073 103 L CA 2.237 57.039 54.840 -0.063 0.000 0.748 103 L CB -0.916 41.127 42.059 -0.027 0.000 0.891 103 L HN 0.092 nan 8.230 nan 0.000 0.431 104 T N -1.084 113.367 114.554 -0.171 0.000 3.035 104 T HA 0.020 4.370 4.350 0.001 0.000 0.268 104 T C 1.615 176.092 174.700 -0.371 0.000 1.109 104 T CA 0.855 62.831 62.100 -0.206 0.000 1.119 104 T CB -0.280 68.496 68.868 -0.152 0.000 0.900 104 T HN 0.528 nan 8.240 nan 0.000 0.503 105 A N 0.424 122.934 122.820 -0.517 0.000 2.206 105 A HA 0.466 4.787 4.320 0.001 0.000 0.211 105 A C 1.419 178.802 177.584 -0.334 0.000 1.158 105 A CA 0.428 52.053 52.037 -0.686 0.000 0.761 105 A CB -0.765 17.988 19.000 -0.412 0.000 0.801 105 A HN 0.548 nan 8.150 nan 0.000 0.473 106 G N -0.855 107.815 108.800 -0.218 0.000 2.716 106 G HA2 0.432 4.392 3.960 0.001 0.000 0.251 106 G HA3 0.432 4.392 3.960 0.001 0.000 0.251 106 G C 0.424 175.258 174.900 -0.111 0.000 1.224 106 G CA 0.045 45.054 45.100 -0.151 0.000 0.891 106 G HN 0.846 nan 8.290 nan 0.000 0.561 107 A N 0.163 122.918 122.820 -0.107 0.000 2.520 107 A HA 0.431 4.752 4.320 0.001 0.000 0.245 107 A C 0.803 178.333 177.584 -0.090 0.000 1.072 107 A CA -0.113 51.874 52.037 -0.084 0.000 0.761 107 A CB 0.158 19.105 19.000 -0.089 0.000 1.004 107 A HN 0.751 nan 8.150 nan 0.000 0.499 108 K N 2.020 122.384 120.400 -0.060 0.000 2.491 108 K HA 0.279 4.599 4.320 0.001 0.000 0.279 108 K C 1.265 177.811 176.600 -0.090 0.000 1.026 108 K CA 1.642 57.889 56.287 -0.067 0.000 1.070 108 K CB -0.323 32.148 32.500 -0.049 0.000 0.887 108 K HN 1.838 nan 8.250 nan 0.000 0.481 109 G N 3.773 112.499 108.800 -0.123 0.000 2.179 109 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 109 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 109 G C 0.209 174.979 174.900 -0.218 0.000 0.977 109 G CA 0.689 45.712 45.100 -0.128 0.000 0.641 109 G HN 0.626 nan 8.290 nan 0.000 0.533 110 K N -0.041 120.179 120.400 -0.301 0.000 2.646 110 K HA 0.280 4.600 4.320 0.001 0.000 0.206 110 K C 0.477 176.629 176.600 -0.747 0.000 1.069 110 K CA -0.389 55.653 56.287 -0.407 0.000 1.067 110 K CB 0.799 33.258 32.500 -0.069 0.000 0.807 110 K HN 0.263 nan 8.250 nan 0.000 0.482 111 R N 0.792 120.761 120.500 -0.885 0.000 2.338 111 R HA 0.455 4.795 4.340 0.001 0.000 0.317 111 R C -0.912 174.895 176.300 -0.821 0.000 0.968 111 R CA -0.438 55.285 56.100 -0.628 0.000 0.849 111 R CB 0.745 30.858 30.300 -0.312 0.000 1.128 111 R HN -0.081 nan 8.270 nan 0.000 0.448 112 F N 0.463 120.393 119.950 -0.033 0.000 2.603 112 F HA 0.531 5.058 4.527 0.000 0.000 0.317 112 F C -0.118 175.670 175.800 -0.020 0.000 1.066 112 F CA -0.957 57.029 58.000 -0.024 0.000 0.941 112 F CB 1.593 40.573 39.000 -0.033 0.000 1.291 112 F HN 0.316 nan 8.300 nan 0.000 0.472 113 C N 2.047 121.469 119.300 0.203 0.000 2.507 113 C HA 0.724 5.184 4.460 0.001 0.000 0.319 113 C C -0.446 174.609 174.990 0.108 0.000 1.208 113 C CA -0.676 58.415 59.018 0.122 0.000 1.619 113 C CB 1.437 29.229 27.740 0.087 0.000 2.230 113 C HN 0.532 nan 8.230 nan 0.000 0.492 114 L N 4.247 125.521 121.223 0.084 0.000 2.439 114 L HA 0.347 4.687 4.340 0.001 0.000 0.261 114 L C -1.271 175.628 176.870 0.047 0.000 1.153 114 L CA -1.371 53.503 54.840 0.056 0.000 0.808 114 L CB 0.210 42.306 42.059 0.063 0.000 1.126 114 L HN 0.453 nan 8.230 nan 0.000 0.460 115 P HA -0.164 nan 4.420 nan 0.000 0.216 115 P C 0.110 177.428 177.300 0.030 0.000 1.154 115 P CA 1.602 64.718 63.100 0.027 0.000 0.865 115 P CB 0.158 31.863 31.700 0.010 0.000 0.789 116 N N -1.898 116.818 118.700 0.027 0.000 2.238 116 N HA 0.064 4.804 4.740 0.001 0.000 0.222 116 N C -0.131 175.400 175.510 0.036 0.000 1.133 116 N CA -0.195 52.871 53.050 0.027 0.000 0.854 116 N CB 0.080 38.578 38.487 0.019 0.000 1.041 116 N HN 0.145 nan 8.380 nan 0.000 0.510 117 S N 0.748 116.476 115.700 0.047 0.000 2.645 117 S HA 0.553 5.023 4.470 0.001 0.000 0.266 117 S C 0.188 174.823 174.600 0.059 0.000 1.258 117 S CA -0.779 57.456 58.200 0.058 0.000 0.990 117 S CB 1.202 64.444 63.200 0.070 0.000 0.967 117 S HN 0.368 nan 8.310 nan 0.000 0.556 118 R N -0.834 119.708 120.500 0.071 0.000 2.725 118 R HA 0.789 5.130 4.340 0.001 0.000 0.277 118 R C -1.916 174.440 176.300 0.094 0.000 0.987 118 R CA -0.958 55.196 56.100 0.090 0.000 0.901 118 R CB 1.214 31.579 30.300 0.109 0.000 1.207 118 R HN 0.440 nan 8.270 nan 0.000 0.463 119 V N 3.037 123.001 119.914 0.084 0.000 2.715 119 V HA 0.598 4.718 4.120 0.001 0.000 0.310 119 V C -0.374 175.706 176.094 -0.023 0.000 1.054 119 V CA -0.809 61.506 62.300 0.024 0.000 0.928 119 V CB 1.784 33.603 31.823 -0.007 0.000 1.007 119 V HN 0.865 nan 8.190 nan 0.000 0.437 120 M N 6.003 125.514 119.600 -0.148 0.000 2.326 120 M HA 0.667 5.148 4.480 0.001 0.000 0.292 120 M C -1.579 174.509 176.300 -0.353 0.000 1.081 120 M CA -0.538 54.533 55.300 -0.382 0.000 0.919 120 M CB 1.865 34.071 32.600 -0.656 0.000 1.634 120 M HN 0.799 nan 8.290 nan 0.000 0.451 121 I N 1.344 121.714 120.570 -0.334 0.000 2.846 121 I HA 0.783 4.954 4.170 0.001 0.000 0.307 121 I C -1.017 174.991 176.117 -0.182 0.000 1.053 121 I CA -0.456 60.696 61.300 -0.247 0.000 1.050 121 I CB 2.336 40.256 38.000 -0.132 0.000 1.239 121 I HN 0.974 nan 8.210 nan 0.000 0.439 122 H N 1.519 120.535 119.070 -0.090 0.000 2.865 122 H HA 0.346 4.903 4.556 0.000 0.000 0.265 122 H C -1.826 173.471 175.328 -0.051 0.000 1.477 122 H CA -1.191 54.810 56.048 -0.079 0.000 1.157 122 H CB 1.004 30.707 29.762 -0.099 0.000 1.858 122 H HN 0.784 nan 8.280 nan 0.000 0.594 123 Q N 0.401 120.238 119.800 0.062 0.000 2.199 123 Q HA 0.571 4.911 4.340 0.001 0.000 0.232 123 Q C -2.740 173.183 176.000 -0.128 0.000 0.969 123 Q CA -1.965 53.823 55.803 -0.025 0.000 0.925 123 Q CB 1.178 29.885 28.738 -0.051 0.000 1.198 123 Q HN 0.300 nan 8.270 nan 0.000 0.494 124 P HA 0.060 nan 4.420 nan 0.000 0.269 124 P C -1.097 176.125 177.300 -0.129 0.000 1.209 124 P CA 0.156 63.201 63.100 -0.091 0.000 0.776 124 P CB 0.441 32.101 31.700 -0.066 0.000 0.876 125 L N 1.482 122.638 121.223 -0.111 0.000 2.342 125 L HA 0.874 5.215 4.340 0.001 0.000 0.271 125 L C 0.765 177.604 176.870 -0.051 0.000 1.008 125 L CA -0.264 54.516 54.840 -0.101 0.000 0.818 125 L CB 2.147 44.141 42.059 -0.110 0.000 1.296 125 L HN 0.556 nan 8.230 nan 0.000 0.427 126 G N 0.203 108.978 108.800 -0.041 0.000 2.548 126 G HA2 0.692 4.652 3.960 0.001 0.000 0.301 126 G HA3 0.692 4.652 3.960 0.001 0.000 0.301 126 G C -1.615 173.266 174.900 -0.032 0.000 1.349 126 G CA -0.103 44.988 45.100 -0.016 0.000 0.792 126 G HN 0.856 nan 8.290 nan 0.000 0.481 127 G N -1.510 107.280 108.800 -0.016 0.000 2.698 127 G HA2 0.785 4.746 3.960 0.001 0.000 0.293 127 G HA3 0.785 4.746 3.960 0.001 0.000 0.293 127 G C -1.626 173.270 174.900 -0.006 0.000 1.437 127 G CA -0.236 44.813 45.100 -0.085 0.000 0.852 127 G HN 1.707 nan 8.290 nan 0.000 0.499 128 Y N -1.379 118.893 120.300 -0.046 0.000 2.562 128 Y HA 0.856 5.406 4.550 0.000 0.000 0.345 128 Y C -0.811 175.048 175.900 -0.069 0.000 1.045 128 Y CA -1.754 56.301 58.100 -0.075 0.000 1.028 128 Y CB 2.005 40.437 38.460 -0.046 0.000 1.297 128 Y HN 0.647 nan 8.280 nan 0.000 0.463 129 Q N 2.036 121.946 119.800 0.183 0.000 2.331 129 Q HA 0.602 4.942 4.340 0.001 0.000 0.249 129 Q C -0.912 175.128 176.000 0.066 0.000 0.913 129 Q CA 0.065 55.937 55.803 0.115 0.000 0.874 129 Q CB 1.713 30.459 28.738 0.013 0.000 1.384 129 Q HN 1.429 nan 8.270 nan 0.000 0.427 130 G N 2.056 110.904 108.800 0.080 0.000 2.368 130 G HA2 0.010 3.971 3.960 0.001 0.000 0.269 130 G HA3 0.010 3.971 3.960 0.001 0.000 0.269 130 G C -1.465 173.447 174.900 0.020 0.000 1.291 130 G CA -0.885 44.231 45.100 0.027 0.000 0.903 130 G HN 0.470 nan 8.290 nan 0.000 0.483 131 Q N -0.025 119.777 119.800 0.003 0.000 2.373 131 Q HA 0.463 4.803 4.340 0.001 0.000 0.255 131 Q C 1.641 177.626 176.000 -0.025 0.000 0.980 131 Q CA 0.166 55.967 55.803 -0.004 0.000 0.882 131 Q CB 1.553 30.289 28.738 -0.004 0.000 1.249 131 Q HN 0.880 nan 8.270 nan 0.000 0.438 132 A N 2.290 125.093 122.820 -0.029 0.000 1.948 132 A HA -0.214 4.106 4.320 0.001 0.000 0.220 132 A C 2.022 179.569 177.584 -0.063 0.000 1.177 132 A CA 2.308 54.311 52.037 -0.056 0.000 0.636 132 A CB -0.692 18.286 19.000 -0.037 0.000 0.815 132 A HN 0.841 nan 8.150 nan 0.000 0.449 133 T N 0.200 114.732 114.554 -0.036 0.000 2.746 133 T HA -0.130 4.220 4.350 0.001 0.000 0.267 133 T C 1.467 176.154 174.700 -0.021 0.000 1.039 133 T CA 1.583 63.666 62.100 -0.029 0.000 1.142 133 T CB -0.390 68.469 68.868 -0.015 0.000 0.866 133 T HN 0.523 nan 8.240 nan 0.000 0.444 134 D N 0.744 121.142 120.400 -0.004 0.000 2.183 134 D HA 0.060 4.701 4.640 0.001 0.000 0.203 134 D C 2.100 178.431 176.300 0.052 0.000 0.969 134 D CA 0.549 54.582 54.000 0.055 0.000 0.842 134 D CB -0.264 40.570 40.800 0.057 0.000 0.957 134 D HN 0.362 nan 8.370 nan 0.000 0.484 135 I N 1.181 121.694 120.570 -0.094 0.000 2.264 135 I HA -0.252 3.918 4.170 0.001 0.000 0.248 135 I C 2.515 178.487 176.117 -0.243 0.000 1.111 135 I CA 1.115 62.230 61.300 -0.308 0.000 1.382 135 I CB -0.124 37.552 38.000 -0.540 0.000 1.060 135 I HN 0.009 nan 8.210 nan 0.000 0.418 136 E N 1.502 121.612 120.200 -0.149 0.000 2.072 136 E HA -0.219 4.131 4.350 0.001 0.000 0.191 136 E C 2.330 178.886 176.600 -0.075 0.000 0.985 136 E CA 1.247 57.582 56.400 -0.108 0.000 0.801 136 E CB -0.021 29.632 29.700 -0.078 0.000 0.750 136 E HN 0.444 nan 8.360 nan 0.000 0.452 137 I N 0.814 121.352 120.570 -0.055 0.000 2.163 137 I HA -0.303 3.868 4.170 0.001 0.000 0.243 137 I C 2.447 178.463 176.117 -0.167 0.000 1.085 137 I CA 1.288 62.528 61.300 -0.101 0.000 1.347 137 I CB -0.402 37.536 38.000 -0.103 0.000 1.044 137 I HN 0.283 nan 8.210 nan 0.000 0.408 138 H N 0.132 119.163 119.070 -0.065 0.000 2.428 138 H HA 0.029 4.585 4.556 0.000 0.000 0.296 138 H C 2.320 177.630 175.328 -0.031 0.000 1.062 138 H CA 1.313 57.340 56.048 -0.036 0.000 1.350 138 H CB 0.094 29.849 29.762 -0.011 0.000 1.403 138 H HN 0.364 nan 8.280 nan 0.000 0.533 139 A N 1.338 124.171 122.820 0.022 0.000 1.929 139 A HA -0.129 4.191 4.320 0.001 0.000 0.216 139 A C 2.448 180.026 177.584 -0.010 0.000 1.176 139 A CA 0.838 52.880 52.037 0.009 0.000 0.628 139 A CB -0.298 18.672 19.000 -0.050 0.000 0.816 139 A HN 0.266 nan 8.150 nan 0.000 0.444 140 R N -0.735 119.743 120.500 -0.038 0.000 2.096 140 R HA -0.150 4.190 4.340 0.001 0.000 0.235 140 R C 2.207 178.481 176.300 -0.044 0.000 1.127 140 R CA 1.542 57.617 56.100 -0.042 0.000 0.968 140 R CB -0.173 30.095 30.300 -0.054 0.000 0.861 140 R HN 0.645 nan 8.270 nan 0.000 0.440 141 E N 1.204 121.367 120.200 -0.061 0.000 2.072 141 E HA -0.130 4.220 4.350 0.001 0.000 0.191 141 E C 1.703 178.283 176.600 -0.034 0.000 0.985 141 E CA 0.936 57.299 56.400 -0.062 0.000 0.801 141 E CB -0.154 29.484 29.700 -0.104 0.000 0.750 141 E HN 0.293 nan 8.360 nan 0.000 0.452 142 I N -0.056 120.509 120.570 -0.009 0.000 2.493 142 I HA -0.179 3.991 4.170 0.001 0.000 0.254 142 I C 1.668 177.776 176.117 -0.015 0.000 1.160 142 I CA 0.658 61.955 61.300 -0.004 0.000 1.445 142 I CB 0.107 38.120 38.000 0.022 0.000 1.086 142 I HN 0.204 nan 8.210 nan 0.000 0.433 143 L N 0.329 121.543 121.223 -0.014 0.000 2.109 143 L HA -0.187 4.153 4.340 0.001 0.000 0.207 143 L C 2.466 179.322 176.870 -0.022 0.000 1.086 143 L CA 1.200 56.031 54.840 -0.016 0.000 0.760 143 L CB -0.495 41.556 42.059 -0.013 0.000 0.910 143 L HN 0.117 nan 8.230 nan 0.000 0.437 144 K N -0.363 120.020 120.400 -0.027 0.000 2.057 144 K HA -0.120 4.200 4.320 0.001 0.000 0.206 144 K C 2.065 178.643 176.600 -0.036 0.000 1.050 144 K CA 1.100 57.369 56.287 -0.030 0.000 0.935 144 K CB -0.216 32.264 32.500 -0.034 0.000 0.715 144 K HN 0.078 nan 8.250 nan 0.000 0.439 145 V N 2.100 121.988 119.914 -0.044 0.000 2.332 145 V HA -0.290 3.830 4.120 0.001 0.000 0.248 145 V C 2.401 178.454 176.094 -0.068 0.000 1.055 145 V CA 1.790 64.053 62.300 -0.063 0.000 1.038 145 V CB -0.423 31.360 31.823 -0.066 0.000 0.651 145 V HN 0.355 nan 8.190 nan 0.000 0.450 146 K N 0.252 120.622 120.400 -0.050 0.000 2.032 146 K HA -0.175 4.145 4.320 0.001 0.000 0.209 146 K C 2.172 178.755 176.600 -0.028 0.000 1.048 146 K CA 1.839 58.101 56.287 -0.042 0.000 0.927 146 K CB -0.684 31.800 32.500 -0.028 0.000 0.712 146 K HN 0.482 nan 8.250 nan 0.000 0.441 147 G N 0.931 109.719 108.800 -0.021 0.000 2.440 147 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 147 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 147 G C 1.629 176.525 174.900 -0.006 0.000 1.154 147 G CA 0.897 45.992 45.100 -0.009 0.000 0.767 147 G HN 0.252 nan 8.290 nan 0.000 0.552 148 R N -0.156 120.331 120.500 -0.021 0.000 2.075 148 R HA 0.102 4.443 4.340 0.001 0.000 0.232 148 R C 2.581 178.872 176.300 -0.015 0.000 1.126 148 R CA 1.080 57.169 56.100 -0.019 0.000 0.963 148 R CB -0.425 29.852 30.300 -0.038 0.000 0.858 148 R HN 0.241 nan 8.270 nan 0.000 0.435 149 M N 0.648 120.212 119.600 -0.061 0.000 2.175 149 M HA -0.071 4.409 4.480 0.001 0.000 0.264 149 M C 1.415 177.760 176.300 0.075 0.000 1.063 149 M CA 1.354 56.611 55.300 -0.072 0.000 1.119 149 M CB -1.077 31.403 32.600 -0.200 0.000 1.377 149 M HN 0.116 nan 8.290 nan 0.000 0.415 150 N N 0.698 119.427 118.700 0.048 0.000 2.188 150 N HA -0.119 4.622 4.740 0.001 0.000 0.184 150 N C 1.615 177.176 175.510 0.085 0.000 1.018 150 N CA 1.082 54.177 53.050 0.075 0.000 0.858 150 N CB -0.207 38.308 38.487 0.048 0.000 0.989 150 N HN 0.504 nan 8.380 nan 0.000 0.426 151 E N 0.503 120.743 120.200 0.066 0.000 2.110 151 E HA -0.061 4.290 4.350 0.001 0.000 0.193 151 E C 1.899 178.554 176.600 0.091 0.000 0.988 151 E CA 0.630 57.066 56.400 0.061 0.000 0.804 151 E CB -0.062 29.663 29.700 0.042 0.000 0.745 151 E HN 0.297 nan 8.360 nan 0.000 0.458 152 L N 0.123 121.433 121.223 0.145 0.000 2.156 152 L HA -0.106 4.235 4.340 0.001 0.000 0.208 152 L C 2.437 179.462 176.870 0.259 0.000 1.095 152 L CA 0.408 55.382 54.840 0.222 0.000 0.770 152 L CB -0.209 42.022 42.059 0.287 0.000 0.914 152 L HN 0.219 nan 8.230 nan 0.000 0.439 153 M N -0.325 119.422 119.600 0.246 0.000 2.132 153 M HA -0.118 4.363 4.480 0.001 0.000 0.263 153 M C 2.593 178.974 176.300 0.135 0.000 1.065 153 M CA 1.816 57.234 55.300 0.198 0.000 1.122 153 M CB -1.144 31.585 32.600 0.215 0.000 1.365 153 M HN 0.277 nan 8.290 nan 0.000 0.411 154 A N 0.255 123.134 122.820 0.097 0.000 1.877 154 A HA -0.143 4.177 4.320 0.001 0.000 0.216 154 A C 2.306 179.895 177.584 0.008 0.000 1.186 154 A CA 1.321 53.382 52.037 0.040 0.000 0.620 154 A CB -0.967 18.049 19.000 0.027 0.000 0.822 154 A HN 0.449 nan 8.150 nan 0.000 0.443 155 L N -1.633 119.591 121.223 0.001 0.000 2.042 155 L HA -0.237 4.103 4.340 0.001 0.000 0.210 155 L C 2.537 179.315 176.870 -0.153 0.000 1.076 155 L CA 1.810 56.598 54.840 -0.087 0.000 0.749 155 L CB -0.492 41.489 42.059 -0.130 0.000 0.893 155 L HN 0.530 nan 8.230 nan 0.000 0.432 156 H N -1.850 117.211 119.070 -0.016 0.000 2.470 156 H HA -0.082 4.475 4.556 0.000 0.000 0.289 156 H C 2.249 177.550 175.328 -0.045 0.000 1.033 156 H CA 1.622 57.646 56.048 -0.040 0.000 1.331 156 H CB 0.167 29.885 29.762 -0.073 0.000 1.414 156 H HN 0.380 nan 8.280 nan 0.000 0.545 157 T N -4.505 110.086 114.554 0.063 0.000 3.044 157 T HA 0.226 4.577 4.350 0.001 0.000 0.255 157 T C 1.955 176.616 174.700 -0.065 0.000 1.073 157 T CA 0.613 62.715 62.100 0.003 0.000 1.125 157 T CB 0.284 69.147 68.868 -0.007 0.000 0.908 157 T HN 0.459 nan 8.240 nan 0.000 0.480 158 G N 0.864 109.625 108.800 -0.064 0.000 2.194 158 G HA2 -0.204 3.757 3.960 0.001 0.000 0.236 158 G HA3 -0.204 3.757 3.960 0.001 0.000 0.236 158 G C 0.057 174.896 174.900 -0.101 0.000 0.987 158 G CA -0.056 44.996 45.100 -0.079 0.000 0.635 158 G HN 0.634 nan 8.290 nan 0.000 0.520 159 Q N 1.067 120.785 119.800 -0.137 0.000 2.382 159 Q HA 0.524 4.864 4.340 0.001 0.000 0.229 159 Q C 0.986 176.940 176.000 -0.076 0.000 1.006 159 Q CA 0.497 56.207 55.803 -0.156 0.000 0.916 159 Q CB 1.288 29.870 28.738 -0.260 0.000 1.235 159 Q HN 0.801 nan 8.270 nan 0.000 0.512 160 S N 0.036 115.702 115.700 -0.058 0.000 2.603 160 S HA 0.110 4.580 4.470 0.001 0.000 0.268 160 S C 1.038 175.634 174.600 -0.006 0.000 1.317 160 S CA -0.699 57.485 58.200 -0.027 0.000 1.012 160 S CB 0.651 63.839 63.200 -0.021 0.000 0.926 160 S HN 0.584 nan 8.310 nan 0.000 0.539 161 L N 1.057 122.283 121.223 0.004 0.000 2.042 161 L HA -0.064 4.277 4.340 0.001 0.000 0.210 161 L C 2.484 179.368 176.870 0.023 0.000 1.076 161 L CA 1.899 56.750 54.840 0.019 0.000 0.749 161 L CB -1.242 40.826 42.059 0.016 0.000 0.893 161 L HN 0.816 nan 8.230 nan 0.000 0.432 162 E N -0.508 119.701 120.200 0.016 0.000 2.070 162 E HA -0.319 4.031 4.350 0.001 0.000 0.197 162 E C 2.141 178.759 176.600 0.030 0.000 1.004 162 E CA 1.669 58.081 56.400 0.019 0.000 0.805 162 E CB -0.227 29.480 29.700 0.012 0.000 0.744 162 E HN 0.579 nan 8.360 nan 0.000 0.451 163 Q N 0.474 120.291 119.800 0.028 0.000 2.084 163 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 163 Q C 2.105 178.160 176.000 0.090 0.000 0.978 163 Q CA 1.020 56.851 55.803 0.047 0.000 0.844 163 Q CB -0.198 28.548 28.738 0.013 0.000 0.898 163 Q HN 0.193 nan 8.270 nan 0.000 0.426 164 I N 0.842 121.464 120.570 0.086 0.000 2.226 164 I HA -0.245 3.925 4.170 0.001 0.000 0.245 164 I C 1.998 178.173 176.117 0.097 0.000 1.100 164 I CA 1.598 62.974 61.300 0.127 0.000 1.374 164 I CB -1.257 36.808 38.000 0.109 0.000 1.057 164 I HN 0.398 nan 8.210 nan 0.000 0.413 165 E N 0.391 120.631 120.200 0.066 0.000 2.058 165 E HA -0.217 4.133 4.350 0.001 0.000 0.194 165 E C 2.299 178.927 176.600 0.048 0.000 0.997 165 E CA 0.975 57.404 56.400 0.048 0.000 0.801 165 E CB -0.135 29.585 29.700 0.034 0.000 0.746 165 E HN 0.376 nan 8.360 nan 0.000 0.450 166 R N 1.062 121.593 120.500 0.052 0.000 2.081 166 R HA -0.107 4.233 4.340 0.001 0.000 0.235 166 R C 1.617 177.950 176.300 0.055 0.000 1.131 166 R CA 1.096 57.225 56.100 0.048 0.000 0.960 166 R CB -0.595 29.735 30.300 0.049 0.000 0.856 166 R HN 0.255 nan 8.270 nan 0.000 0.436 167 D N -0.147 120.300 120.400 0.079 0.000 2.312 167 D HA -0.054 4.586 4.640 0.001 0.000 0.211 167 D C 1.354 177.675 176.300 0.034 0.000 0.964 167 D CA 1.354 55.395 54.000 0.068 0.000 0.877 167 D CB 0.091 40.965 40.800 0.122 0.000 0.924 167 D HN 0.381 nan 8.370 nan 0.000 0.515 168 T N -2.633 111.948 114.554 0.045 0.000 3.054 168 T HA 0.115 4.466 4.350 0.001 0.000 0.255 168 T C 1.409 176.129 174.700 0.032 0.000 1.035 168 T CA -0.244 61.880 62.100 0.041 0.000 0.941 168 T CB 0.581 69.484 68.868 0.058 0.000 1.026 168 T HN -0.202 nan 8.240 nan 0.000 0.533 169 E N 1.751 121.965 120.200 0.022 0.000 2.153 169 E HA 0.053 4.404 4.350 0.001 0.000 0.194 169 E C 0.777 177.378 176.600 0.001 0.000 0.988 169 E CA 0.879 57.284 56.400 0.008 0.000 0.811 169 E CB 0.186 29.892 29.700 0.011 0.000 0.746 169 E HN 0.619 nan 8.360 nan 0.000 0.466 170 R N 0.482 120.988 120.500 0.011 0.000 2.808 170 R HA 0.204 4.544 4.340 0.001 0.000 0.272 170 R C -0.847 175.461 176.300 0.014 0.000 0.995 170 R CA -0.898 55.208 56.100 0.010 0.000 0.917 170 R CB 1.153 31.462 30.300 0.014 0.000 1.217 170 R HN -0.102 nan 8.270 nan 0.000 0.471 171 D N 1.720 122.128 120.400 0.014 0.000 2.583 171 D HA -0.054 4.586 4.640 0.001 0.000 0.232 171 D C -0.069 176.158 176.300 -0.122 0.000 1.128 171 D CA 0.909 54.869 54.000 -0.067 0.000 0.859 171 D CB 0.533 41.276 40.800 -0.094 0.000 1.169 171 D HN 0.163 nan 8.370 nan 0.000 0.481 172 R N 2.432 122.792 120.500 -0.233 0.000 2.483 172 R HA 0.356 4.696 4.340 0.001 0.000 0.303 172 R C -1.772 174.369 176.300 -0.264 0.000 0.987 172 R CA -0.553 55.450 56.100 -0.162 0.000 0.881 172 R CB 0.146 30.371 30.300 -0.125 0.000 1.177 172 R HN 0.135 nan 8.270 nan 0.000 0.451 173 F N 4.675 124.591 119.950 -0.056 0.000 2.379 173 F HA 0.568 5.095 4.527 0.001 0.000 0.332 173 F C -0.367 175.391 175.800 -0.070 0.000 1.096 173 F CA -0.551 57.415 58.000 -0.057 0.000 1.105 173 F CB 1.213 40.194 39.000 -0.032 0.000 1.189 173 F HN 0.255 nan 8.300 nan 0.000 0.515 174 L N 1.673 122.973 121.223 0.127 0.000 2.464 174 L HA 0.434 4.774 4.340 0.001 0.000 0.266 174 L C -0.167 176.744 176.870 0.068 0.000 0.965 174 L CA -0.595 54.274 54.840 0.048 0.000 0.833 174 L CB 2.035 44.069 42.059 -0.043 0.000 1.296 174 L HN 0.627 nan 8.230 nan 0.000 0.405 175 S N 0.899 116.632 115.700 0.056 0.000 2.655 175 S HA 0.624 5.094 4.470 0.001 0.000 0.265 175 S C 1.341 175.971 174.600 0.049 0.000 1.240 175 S CA -0.048 58.181 58.200 0.050 0.000 0.986 175 S CB 1.221 64.444 63.200 0.038 0.000 0.985 175 S HN 0.764 nan 8.310 nan 0.000 0.562 176 A N 1.045 123.894 122.820 0.049 0.000 1.883 176 A HA 0.031 4.352 4.320 0.001 0.000 0.217 176 A C -0.357 177.260 177.584 0.055 0.000 1.186 176 A CA 1.707 53.776 52.037 0.054 0.000 0.624 176 A CB -2.268 16.766 19.000 0.055 0.000 0.822 176 A HN 0.732 nan 8.150 nan 0.000 0.444 177 P HA -0.149 nan 4.420 nan 0.000 0.215 177 P C 1.060 178.395 177.300 0.059 0.000 1.153 177 P CA 1.544 64.675 63.100 0.052 0.000 0.853 177 P CB -0.105 31.622 31.700 0.045 0.000 0.788 178 E N -0.646 119.589 120.200 0.059 0.000 2.208 178 E HA -0.072 4.278 4.350 0.001 0.000 0.193 178 E C 2.008 178.662 176.600 0.091 0.000 0.988 178 E CA 0.908 57.351 56.400 0.071 0.000 0.828 178 E CB -0.450 29.282 29.700 0.053 0.000 0.763 178 E HN 0.176 nan 8.360 nan 0.000 0.478 179 A N 0.927 123.790 122.820 0.071 0.000 1.929 179 A HA -0.091 4.230 4.320 0.001 0.000 0.216 179 A C 2.447 180.092 177.584 0.102 0.000 1.176 179 A CA 0.782 52.867 52.037 0.081 0.000 0.628 179 A CB -0.397 18.633 19.000 0.050 0.000 0.816 179 A HN 0.104 nan 8.150 nan 0.000 0.444 180 V N -0.122 119.838 119.914 0.078 0.000 2.358 180 V HA -0.246 3.874 4.120 0.001 0.000 0.246 180 V C 2.474 178.610 176.094 0.069 0.000 1.047 180 V CA 2.251 64.588 62.300 0.062 0.000 1.035 180 V CB -0.632 31.223 31.823 0.055 0.000 0.658 180 V HN 0.739 nan 8.190 nan 0.000 0.452 181 E N -0.850 119.401 120.200 0.085 0.000 2.077 181 E HA -0.272 4.078 4.350 0.001 0.000 0.193 181 E C 2.115 178.777 176.600 0.103 0.000 0.989 181 E CA 1.535 57.985 56.400 0.083 0.000 0.800 181 E CB -0.191 29.563 29.700 0.090 0.000 0.746 181 E HN 0.698 nan 8.360 nan 0.000 0.452 182 Y N -0.565 119.742 120.300 0.012 0.000 2.439 182 Y HA -0.008 4.543 4.550 0.000 0.000 0.292 182 Y C 1.434 177.337 175.900 0.005 0.000 1.130 182 Y CA 1.621 59.727 58.100 0.011 0.000 1.254 182 Y CB 0.445 38.913 38.460 0.013 0.000 1.000 182 Y HN 0.217 nan 8.280 nan 0.000 0.554 183 G N -0.641 108.206 108.800 0.079 0.000 2.159 183 G HA2 -0.294 3.666 3.960 0.001 0.000 0.227 183 G HA3 -0.294 3.666 3.960 0.001 0.000 0.227 183 G C 0.925 175.860 174.900 0.058 0.000 0.986 183 G CA 0.345 45.453 45.100 0.013 0.000 0.651 183 G HN 0.427 nan 8.290 nan 0.000 0.523 184 L N 0.249 121.555 121.223 0.139 0.000 2.093 184 L HA 0.356 4.697 4.340 0.001 0.000 0.208 184 L C 1.633 178.513 176.870 0.016 0.000 1.085 184 L CA 2.168 57.070 54.840 0.103 0.000 0.755 184 L CB 0.129 42.263 42.059 0.126 0.000 0.904 184 L HN 0.684 nan 8.230 nan 0.000 0.435 185 V N -6.047 113.870 119.914 0.005 0.000 3.102 185 V HA 0.400 4.520 4.120 0.001 0.000 0.312 185 V C -0.040 176.012 176.094 -0.069 0.000 1.135 185 V CA -0.846 61.419 62.300 -0.057 0.000 1.022 185 V CB 1.576 33.379 31.823 -0.033 0.000 1.056 185 V HN -0.053 nan 8.190 nan 0.000 0.436 186 D N 1.045 121.351 120.400 -0.157 0.000 2.216 186 D HA 0.155 4.795 4.640 0.001 0.000 0.208 186 D C 0.949 177.228 176.300 -0.034 0.000 0.960 186 D CA 1.703 55.629 54.000 -0.123 0.000 0.861 186 D CB 0.844 41.516 40.800 -0.213 0.000 0.985 186 D HN 0.895 nan 8.370 nan 0.000 0.493 187 S N -0.815 114.894 115.700 0.014 0.000 2.661 187 S HA 0.496 4.967 4.470 0.001 0.000 0.268 187 S C -1.182 173.553 174.600 0.224 0.000 1.162 187 S CA -0.946 57.340 58.200 0.143 0.000 0.817 187 S CB 1.253 64.574 63.200 0.202 0.000 1.141 187 S HN -0.027 nan 8.310 nan 0.000 0.477 188 I N 1.218 121.893 120.570 0.175 0.000 2.377 188 I HA 0.393 4.563 4.170 0.001 0.000 0.293 188 I C -0.823 175.357 176.117 0.105 0.000 0.987 188 I CA -0.861 60.523 61.300 0.139 0.000 1.185 188 I CB 1.460 39.512 38.000 0.087 0.000 1.341 188 I HN 0.493 nan 8.210 nan 0.000 0.455 189 L N 5.930 127.185 121.223 0.054 0.000 2.265 189 L HA 0.322 4.663 4.340 0.001 0.000 0.288 189 L C 0.711 177.558 176.870 -0.038 0.000 1.058 189 L CA 0.138 54.950 54.840 -0.047 0.000 0.809 189 L CB 1.457 43.434 42.059 -0.137 0.000 1.179 189 L HN 0.721 nan 8.230 nan 0.000 0.429 190 T N 0.005 114.538 114.554 -0.035 0.000 3.085 190 T HA 0.167 4.518 4.350 0.001 0.000 0.241 190 T C -0.216 174.309 174.700 -0.292 0.000 0.988 190 T CA 0.279 62.331 62.100 -0.081 0.000 1.117 190 T CB 0.222 69.134 68.868 0.073 0.000 0.978 190 T HN 0.455 nan 8.240 nan 0.000 0.454 191 H N 0.313 119.373 119.070 -0.017 0.000 2.806 191 H HA 0.633 5.189 4.556 0.001 0.000 0.367 191 H C -0.644 174.664 175.328 -0.033 0.000 1.136 191 H CA -1.047 54.989 56.048 -0.018 0.000 1.178 191 H CB 1.240 30.995 29.762 -0.011 0.000 1.718 191 H HN -0.092 nan 8.280 nan 0.000 0.540 192 R N 1.986 122.528 120.500 0.071 0.000 2.458 192 R HA 0.041 4.381 4.340 0.001 0.000 0.303 192 R C -0.529 175.787 176.300 0.025 0.000 1.013 192 R CA 0.302 56.411 56.100 0.015 0.000 1.026 192 R CB -0.524 29.779 30.300 0.005 0.000 0.948 192 R HN 0.706 nan 8.270 nan 0.000 0.417 193 N N 0.000 118.699 118.700 -0.002 0.000 1.763 193 N HA 0.000 4.740 4.740 0.001 0.000 0.220 193 N CA 0.000 53.050 53.050 0.000 0.000 0.885 193 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667