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 3hq7_1_A DATA FIRST_RESID 20 DATA SEQUENCE FAADELQQRA QGLFKPVPAK APTLKGNPAS PVKVELGKML YFDPRLSASH DATA SEQUENCE LISCNTCHNV GLGGGDLQAT STGHKWQQGP INAPTVLNSV FNTAXXXXXX DATA SEQUENCE XXXXXXXAKG PVQASVEMNN TPDQVVKTLN SIPDYVALFK KAFPGEKDPV DATA SEQUENCE TFDNMAKAIE VFEATLITPD SPFDQYLKGK KKALDGKQTA GLKLFLDKGC DATA SEQUENCE VACHGGLNLG GTGYFPFGVV EKPXXXXXXX XXKGRFAVTN TAKDEYVFRA DATA SEQUENCE PSLRNVAITY PYFHSGVVWS LKEAVAVMGS AQFGIKLSDD ESEAIAAFLG DATA SEQUENCE SLTGKQPKVV YPIMPASTDA TPRPRL 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 20 F HA 0.000 nan 4.527 nan 0.000 0.279 20 F C 0.000 175.811 175.800 0.017 0.000 0.967 20 F CA 0.000 58.008 58.000 0.013 0.000 1.383 20 F CB 0.000 39.008 39.000 0.014 0.000 1.145 21 A N 0.760 123.593 122.820 0.021 0.000 1.969 21 A HA 0.465 4.796 4.320 0.019 0.000 0.218 21 A C 1.888 179.496 177.584 0.040 0.000 1.169 21 A CA 2.048 54.101 52.037 0.026 0.000 0.635 21 A CB -0.951 18.062 19.000 0.022 0.000 0.810 21 A HN 2.825 nan 8.150 nan 0.000 0.445 22 A N -0.116 122.732 122.820 0.046 0.000 2.238 22 A HA 0.310 4.641 4.320 0.019 0.000 0.276 22 A C 0.701 178.309 177.584 0.040 0.000 1.464 22 A CA 0.529 52.604 52.037 0.064 0.000 0.835 22 A CB -0.636 18.403 19.000 0.066 0.000 1.277 22 A HN 0.573 nan 8.150 nan 0.000 0.534 23 D N -1.656 118.755 120.400 0.020 0.000 2.903 23 D HA -0.215 4.436 4.640 0.019 0.000 0.228 23 D C 0.403 176.704 176.300 0.002 0.000 1.178 23 D CA 1.846 55.840 54.000 -0.009 0.000 0.740 23 D CB -0.564 40.230 40.800 -0.010 0.000 1.077 23 D HN 0.811 nan 8.370 nan 0.000 0.419 24 E N -2.165 118.052 120.200 0.028 0.000 1.845 24 E HA 0.079 4.440 4.350 0.019 0.000 0.211 24 E C 0.960 177.599 176.600 0.066 0.000 1.033 24 E CA -0.239 56.183 56.400 0.036 0.000 1.310 24 E CB -0.705 29.011 29.700 0.027 0.000 4.050 24 E HN 0.182 nan 8.360 nan 0.000 0.920 25 L N 1.082 122.363 121.223 0.097 0.000 2.027 25 L HA -0.017 4.335 4.340 0.019 0.000 0.206 25 L C 2.608 179.600 176.870 0.203 0.000 1.074 25 L CA 2.019 56.948 54.840 0.148 0.000 0.745 25 L CB -0.129 42.036 42.059 0.177 0.000 0.898 25 L HN 0.393 nan 8.230 nan 0.000 0.433 26 Q N -0.685 119.213 119.800 0.164 0.000 2.187 26 Q HA -0.213 4.138 4.340 0.019 0.000 0.199 26 Q C 2.025 178.015 176.000 -0.016 0.000 0.957 26 Q CA 1.210 57.041 55.803 0.047 0.000 0.857 26 Q CB 0.217 28.839 28.738 -0.193 0.000 0.929 26 Q HN 0.578 nan 8.270 nan 0.000 0.453 27 Q N -0.339 119.460 119.800 -0.001 0.000 2.311 27 Q HA -0.098 4.254 4.340 0.019 0.000 0.203 27 Q C 1.917 177.932 176.000 0.025 0.000 0.954 27 Q CA 0.571 56.369 55.803 -0.007 0.000 0.885 27 Q CB 0.160 28.890 28.738 -0.014 0.000 0.963 27 Q HN 0.179 nan 8.270 nan 0.000 0.471 28 R N 0.835 121.368 120.500 0.055 0.000 2.107 28 R HA -0.154 4.198 4.340 0.019 0.000 0.223 28 R C 2.144 178.509 176.300 0.109 0.000 1.138 28 R CA 1.716 57.857 56.100 0.068 0.000 0.900 28 R CB -0.605 29.743 30.300 0.081 0.000 0.814 28 R HN 0.165 nan 8.270 nan 0.000 0.437 29 A N 0.601 123.555 122.820 0.224 0.000 1.915 29 A HA -0.340 3.991 4.320 0.019 0.000 0.220 29 A C 2.160 179.946 177.584 0.336 0.000 1.198 29 A CA 2.160 54.457 52.037 0.434 0.000 0.647 29 A CB -1.053 18.341 19.000 0.655 0.000 0.825 29 A HN 0.696 nan 8.150 nan 0.000 0.456 30 Q N -1.309 118.589 119.800 0.164 0.000 2.366 30 Q HA -0.222 4.129 4.340 0.019 0.000 0.214 30 Q C 1.815 177.847 176.000 0.054 0.000 0.994 30 Q CA 1.474 57.314 55.803 0.061 0.000 0.909 30 Q CB -0.370 28.362 28.738 -0.010 0.000 0.918 30 Q HN 0.765 nan 8.270 nan 0.000 0.436 31 G N -1.200 107.630 108.800 0.050 0.000 2.662 31 G HA2 -0.037 3.934 3.960 0.019 0.000 0.207 31 G HA3 -0.037 3.934 3.960 0.019 0.000 0.207 31 G C 0.876 175.756 174.900 -0.034 0.000 1.154 31 G CA -0.076 45.026 45.100 0.004 0.000 0.837 31 G HN 0.176 nan 8.290 nan 0.000 0.580 32 L N 0.238 121.400 121.223 -0.103 0.000 2.622 32 L HA 0.381 4.732 4.340 0.019 0.000 0.233 32 L C -0.375 176.152 176.870 -0.572 0.000 1.156 32 L CA 0.686 55.321 54.840 -0.342 0.000 0.866 32 L CB -0.732 41.034 42.059 -0.488 0.000 0.980 32 L HN 0.080 nan 8.230 nan 0.000 0.448 33 F N -1.604 118.421 119.950 0.126 0.000 2.641 33 F HA 0.479 5.017 4.527 0.018 0.000 0.308 33 F C -0.049 175.778 175.800 0.044 0.000 1.105 33 F CA -1.190 56.895 58.000 0.142 0.000 0.964 33 F CB 1.497 40.668 39.000 0.285 0.000 1.294 33 F HN -0.354 nan 8.300 nan 0.000 0.442 34 K N 2.659 123.183 120.400 0.208 0.000 2.328 34 K HA 0.565 4.896 4.320 0.019 0.000 0.246 34 K C -2.897 173.709 176.600 0.009 0.000 0.955 34 K CA -1.916 54.407 56.287 0.059 0.000 0.817 34 K CB 2.541 35.041 32.500 -0.000 0.000 1.208 34 K HN 0.205 nan 8.250 nan 0.000 0.432 35 P HA 0.126 nan 4.420 nan 0.000 0.278 35 P C -0.264 176.964 177.300 -0.121 0.000 1.258 35 P CA -0.550 62.501 63.100 -0.081 0.000 0.811 35 P CB 0.751 32.400 31.700 -0.086 0.000 1.063 36 V N 3.724 123.572 119.914 -0.110 0.000 2.529 36 V HA 0.082 4.213 4.120 0.019 0.000 0.292 36 V C -1.452 174.610 176.094 -0.054 0.000 1.028 36 V CA -0.900 61.322 62.300 -0.130 0.000 1.074 36 V CB -0.154 31.665 31.823 -0.007 0.000 0.958 36 V HN 0.636 nan 8.190 nan 0.000 0.481 37 P HA 0.112 nan 4.420 nan 0.000 0.272 37 P C 0.628 177.959 177.300 0.052 0.000 1.223 37 P CA -0.034 63.079 63.100 0.022 0.000 0.784 37 P CB 0.994 32.733 31.700 0.065 0.000 0.923 38 A N 3.292 126.129 122.820 0.029 0.000 1.927 38 A HA -0.199 4.132 4.320 0.019 0.000 0.220 38 A C 1.097 178.701 177.584 0.034 0.000 1.185 38 A CA 1.893 53.946 52.037 0.026 0.000 0.639 38 A CB -0.819 18.190 19.000 0.015 0.000 0.820 38 A HN 0.750 nan 8.150 nan 0.000 0.451 39 K N -1.901 118.526 120.400 0.044 0.000 2.395 39 K HA 0.707 5.038 4.320 0.019 0.000 0.247 39 K C -0.421 176.207 176.600 0.047 0.000 0.973 39 K CA -0.350 55.957 56.287 0.033 0.000 0.828 39 K CB 1.730 34.243 32.500 0.021 0.000 1.272 39 K HN 0.211 nan 8.250 nan 0.000 0.439 40 A N 2.768 125.596 122.820 0.012 0.000 2.511 40 A HA 0.278 4.609 4.320 0.019 0.000 0.242 40 A C -1.941 175.648 177.584 0.008 0.000 1.069 40 A CA -0.958 51.071 52.037 -0.014 0.000 0.763 40 A CB -0.691 18.273 19.000 -0.059 0.000 1.001 40 A HN 0.676 nan 8.150 nan 0.000 0.498 41 P HA 0.173 nan 4.420 nan 0.000 0.274 41 P C -0.194 177.106 177.300 -0.001 0.000 1.231 41 P CA -0.185 62.938 63.100 0.039 0.000 0.790 41 P CB 0.342 32.091 31.700 0.082 0.000 0.951 42 T N 2.678 117.241 114.554 0.016 0.000 2.871 42 T HA 0.148 4.509 4.350 0.019 0.000 0.296 42 T C 0.429 175.133 174.700 0.006 0.000 0.998 42 T CA 0.353 62.458 62.100 0.009 0.000 1.162 42 T CB -0.459 68.419 68.868 0.017 0.000 0.947 42 T HN 0.172 nan 8.240 nan 0.000 0.536 43 L N 3.402 124.625 121.223 -0.000 0.000 2.322 43 L HA 0.518 4.870 4.340 0.019 0.000 0.279 43 L C 0.463 177.342 176.870 0.016 0.000 1.036 43 L CA -0.997 53.845 54.840 0.004 0.000 0.807 43 L CB 1.238 43.296 42.059 -0.002 0.000 1.226 43 L HN 0.461 nan 8.230 nan 0.000 0.433 44 K N 1.539 121.950 120.400 0.019 0.000 2.276 44 K HA 0.402 4.733 4.320 0.019 0.000 0.283 44 K C 0.880 177.498 176.600 0.029 0.000 1.044 44 K CA 0.585 56.885 56.287 0.022 0.000 0.944 44 K CB 0.830 33.342 32.500 0.019 0.000 1.012 44 K HN 0.808 nan 8.250 nan 0.000 0.472 45 G N 3.083 111.904 108.800 0.034 0.000 2.159 45 G HA2 -0.264 3.707 3.960 0.019 0.000 0.256 45 G HA3 -0.264 3.707 3.960 0.019 0.000 0.256 45 G C -0.048 174.894 174.900 0.071 0.000 0.977 45 G CA 0.398 45.526 45.100 0.047 0.000 0.652 45 G HN 0.723 nan 8.290 nan 0.000 0.531 46 N N -0.040 118.698 118.700 0.063 0.000 2.820 46 N HA 0.268 5.019 4.740 0.019 0.000 0.209 46 N C -2.702 172.829 175.510 0.034 0.000 1.406 46 N CA -0.628 52.469 53.050 0.078 0.000 0.916 46 N CB 1.020 39.556 38.487 0.080 0.000 1.532 46 N HN 0.159 nan 8.380 nan 0.000 0.559 47 P HA 0.207 nan 4.420 nan 0.000 0.268 47 P C -0.535 176.737 177.300 -0.047 0.000 1.208 47 P CA -0.112 62.979 63.100 -0.014 0.000 0.777 47 P CB 0.724 32.413 31.700 -0.017 0.000 0.875 48 A N 2.067 124.861 122.820 -0.044 0.000 2.295 48 A HA 0.696 5.028 4.320 0.019 0.000 0.318 48 A C -0.020 177.523 177.584 -0.068 0.000 1.134 48 A CA -0.169 51.837 52.037 -0.052 0.000 0.827 48 A CB 0.550 19.530 19.000 -0.033 0.000 1.136 48 A HN 0.657 nan 8.150 nan 0.000 0.493 49 S N 0.737 116.388 115.700 -0.081 0.000 2.547 49 S HA 0.604 5.085 4.470 0.019 0.000 0.270 49 S C -2.680 171.879 174.600 -0.067 0.000 1.150 49 S CA -0.934 57.218 58.200 -0.079 0.000 0.850 49 S CB 1.272 64.404 63.200 -0.114 0.000 1.118 49 S HN 0.247 nan 8.310 nan 0.000 0.461 50 P HA -0.182 nan 4.420 nan 0.000 0.217 50 P C 1.645 178.913 177.300 -0.053 0.000 1.162 50 P CA 1.333 64.410 63.100 -0.039 0.000 0.901 50 P CB -0.046 31.634 31.700 -0.034 0.000 0.793 51 V N 0.065 119.934 119.914 -0.075 0.000 2.287 51 V HA -0.275 3.856 4.120 0.019 0.000 0.248 51 V C 2.443 178.461 176.094 -0.127 0.000 1.053 51 V CA 2.153 64.396 62.300 -0.094 0.000 1.027 51 V CB -0.831 30.936 31.823 -0.095 0.000 0.646 51 V HN 0.080 nan 8.190 nan 0.000 0.447 52 K N -0.771 119.522 120.400 -0.178 0.000 2.148 52 K HA -0.114 4.217 4.320 0.019 0.000 0.204 52 K C 1.964 178.511 176.600 -0.088 0.000 1.050 52 K CA 1.684 57.840 56.287 -0.218 0.000 0.942 52 K CB -0.078 32.229 32.500 -0.321 0.000 0.724 52 K HN 0.442 nan 8.250 nan 0.000 0.446 53 V N 1.339 121.229 119.914 -0.041 0.000 2.427 53 V HA -0.194 3.938 4.120 0.019 0.000 0.248 53 V C 2.264 178.369 176.094 0.019 0.000 1.051 53 V CA 2.013 64.343 62.300 0.049 0.000 1.048 53 V CB -0.374 31.492 31.823 0.071 0.000 0.666 53 V HN 0.405 nan 8.190 nan 0.000 0.456 54 E N 0.373 120.551 120.200 -0.037 0.000 2.047 54 E HA -0.212 4.149 4.350 0.019 0.000 0.191 54 E C 1.965 178.517 176.600 -0.081 0.000 0.987 54 E CA 1.348 57.705 56.400 -0.071 0.000 0.799 54 E CB -0.531 29.132 29.700 -0.062 0.000 0.752 54 E HN 0.356 nan 8.360 nan 0.000 0.449 55 L N 0.301 121.486 121.223 -0.064 0.000 1.990 55 L HA -0.089 4.262 4.340 0.019 0.000 0.213 55 L C 2.248 179.107 176.870 -0.017 0.000 1.072 55 L CA 2.693 57.508 54.840 -0.042 0.000 0.755 55 L CB -1.278 40.690 42.059 -0.152 0.000 0.889 55 L HN 0.272 nan 8.230 nan 0.000 0.432 56 G N -1.084 107.711 108.800 -0.009 0.000 2.442 56 G HA2 -0.357 3.614 3.960 0.019 0.000 0.219 56 G HA3 -0.357 3.614 3.960 0.019 0.000 0.219 56 G C 1.738 176.600 174.900 -0.063 0.000 1.141 56 G CA 0.978 46.120 45.100 0.070 0.000 0.763 56 G HN 0.504 nan 8.290 nan 0.000 0.554 57 K N -0.406 119.761 120.400 -0.388 0.000 2.116 57 K HA 0.128 4.459 4.320 0.019 0.000 0.203 57 K C 2.560 179.035 176.600 -0.209 0.000 1.052 57 K CA 0.561 56.307 56.287 -0.901 0.000 0.952 57 K CB -0.214 31.669 32.500 -1.028 0.000 0.729 57 K HN 0.275 nan 8.250 nan 0.000 0.446 58 M N 0.851 120.407 119.600 -0.075 0.000 2.073 58 M HA -0.235 4.256 4.480 0.019 0.000 0.258 58 M C 2.118 178.548 176.300 0.217 0.000 1.070 58 M CA 1.807 57.166 55.300 0.099 0.000 1.103 58 M CB -0.407 32.299 32.600 0.176 0.000 1.321 58 M HN 0.170 nan 8.290 nan 0.000 0.405 59 L N -1.652 119.682 121.223 0.186 0.000 2.046 59 L HA -0.251 4.100 4.340 0.019 0.000 0.208 59 L C 2.531 179.483 176.870 0.137 0.000 1.077 59 L CA 1.541 56.463 54.840 0.137 0.000 0.747 59 L CB -0.929 41.185 42.059 0.091 0.000 0.896 59 L HN 0.276 nan 8.230 nan 0.000 0.432 60 Y N -0.157 120.150 120.300 0.012 0.000 2.256 60 Y HA -0.265 4.297 4.550 0.019 0.000 0.288 60 Y C 1.953 177.744 175.900 -0.182 0.000 1.155 60 Y CA 1.539 59.603 58.100 -0.060 0.000 1.203 60 Y CB -0.065 38.379 38.460 -0.026 0.000 0.980 60 Y HN 0.001 nan 8.280 nan 0.000 0.530 61 F N -0.425 119.573 119.950 0.081 0.000 2.765 61 F HA 0.079 4.618 4.527 0.019 0.000 0.302 61 F C 0.585 176.391 175.800 0.009 0.000 1.111 61 F CA 0.086 58.083 58.000 -0.005 0.000 1.359 61 F CB 0.099 39.012 39.000 -0.146 0.000 1.097 61 F HN -0.125 nan 8.300 nan 0.000 0.577 62 D N 2.070 122.575 120.400 0.175 0.000 2.339 62 D HA 0.113 4.764 4.640 0.019 0.000 0.241 62 D C -1.772 174.555 176.300 0.044 0.000 1.183 62 D CA -2.121 51.958 54.000 0.131 0.000 0.859 62 D CB 1.402 42.295 40.800 0.154 0.000 1.067 62 D HN 0.013 nan 8.370 nan 0.000 0.484 63 P HA 0.041 nan 4.420 nan 0.000 0.245 63 P C 0.931 178.203 177.300 -0.046 0.000 1.212 63 P CA 0.158 63.263 63.100 0.009 0.000 0.774 63 P CB 0.323 32.053 31.700 0.050 0.000 0.999 64 R N -0.138 120.267 120.500 -0.160 0.000 2.293 64 R HA 0.025 4.376 4.340 0.019 0.000 0.219 64 R C 2.029 178.244 176.300 -0.141 0.000 1.091 64 R CA 0.656 56.531 56.100 -0.376 0.000 1.004 64 R CB -0.661 29.388 30.300 -0.420 0.000 0.865 64 R HN 0.295 nan 8.270 nan 0.000 0.469 65 L N 0.761 121.951 121.223 -0.056 0.000 2.291 65 L HA -0.033 4.318 4.340 0.019 0.000 0.214 65 L C 1.036 177.912 176.870 0.011 0.000 1.120 65 L CA 0.380 55.211 54.840 -0.015 0.000 0.799 65 L CB -0.498 41.554 42.059 -0.012 0.000 0.925 65 L HN 0.136 nan 8.230 nan 0.000 0.446 66 S N -0.656 115.061 115.700 0.028 0.000 2.586 66 S HA 0.470 4.951 4.470 0.019 0.000 0.274 66 S C 1.102 175.775 174.600 0.121 0.000 1.281 66 S CA -0.203 58.023 58.200 0.044 0.000 1.035 66 S CB 2.176 65.395 63.200 0.030 0.000 0.962 66 S HN 0.136 nan 8.310 nan 0.000 0.512 67 A N 2.341 125.197 122.820 0.061 0.000 1.972 67 A HA -0.050 4.281 4.320 0.019 0.000 0.219 67 A C 2.321 179.914 177.584 0.015 0.000 1.169 67 A CA 1.748 53.813 52.037 0.045 0.000 0.635 67 A CB -1.414 17.581 19.000 -0.008 0.000 0.810 67 A HN 1.319 nan 8.150 nan 0.000 0.446 68 S N -2.432 113.285 115.700 0.028 0.000 2.489 68 S HA -0.065 4.416 4.470 0.019 0.000 0.228 68 S C 0.716 175.355 174.600 0.064 0.000 0.995 68 S CA 0.879 59.075 58.200 -0.006 0.000 0.934 68 S CB -0.433 62.768 63.200 0.002 0.000 0.771 68 S HN 0.675 nan 8.310 nan 0.000 0.522 69 H N -0.557 118.516 119.070 0.005 0.000 2.936 69 H HA -0.094 4.473 4.556 0.019 0.000 0.276 69 H C 0.445 175.787 175.328 0.023 0.000 1.216 69 H CA 0.926 56.986 56.048 0.020 0.000 1.132 69 H CB -2.204 27.574 29.762 0.027 0.000 1.303 69 H HN 0.448 nan 8.280 nan 0.000 0.370 70 L N -0.987 120.311 121.223 0.125 0.000 2.609 70 L HA 0.310 4.661 4.340 0.019 0.000 0.230 70 L C 0.715 177.612 176.870 0.044 0.000 1.064 70 L CA 0.412 55.295 54.840 0.073 0.000 0.873 70 L CB 0.634 42.721 42.059 0.047 0.000 1.139 70 L HN 0.020 nan 8.230 nan 0.000 0.490 71 I N -0.378 120.207 120.570 0.026 0.000 2.433 71 I HA 0.269 4.450 4.170 0.019 0.000 0.292 71 I C 0.120 176.214 176.117 -0.037 0.000 1.001 71 I CA -0.264 61.027 61.300 -0.014 0.000 1.119 71 I CB 2.026 40.005 38.000 -0.035 0.000 1.289 71 I HN -0.014 nan 8.210 nan 0.000 0.438 72 S N 3.157 118.815 115.700 -0.069 0.000 2.798 72 S HA 0.372 4.853 4.470 0.019 0.000 0.312 72 S C 0.749 175.194 174.600 -0.258 0.000 1.122 72 S CA -0.655 57.462 58.200 -0.138 0.000 0.949 72 S CB 1.386 64.525 63.200 -0.103 0.000 1.235 72 S HN 0.697 nan 8.310 nan 0.000 0.552 73 C N 0.697 119.710 119.300 -0.477 0.000 2.450 73 C HA 0.110 4.582 4.460 0.019 0.000 0.279 73 C C 2.680 177.322 174.990 -0.579 0.000 1.335 73 C CA 0.939 59.590 59.018 -0.613 0.000 1.749 73 C CB -1.954 25.031 27.740 -1.258 0.000 1.963 73 C HN 1.003 nan 8.230 nan 0.000 0.501 74 N N 0.942 119.223 118.700 -0.699 0.000 2.272 74 N HA -0.127 4.625 4.740 0.019 0.000 0.185 74 N C 1.548 176.992 175.510 -0.110 0.000 1.014 74 N CA 1.567 54.437 53.050 -0.300 0.000 0.870 74 N CB -0.184 38.067 38.487 -0.394 0.000 0.975 74 N HN 0.440 nan 8.380 nan 0.000 0.433 75 T N -1.095 113.387 114.554 -0.119 0.000 2.652 75 T HA -0.151 4.210 4.350 0.019 0.000 0.267 75 T C 1.794 176.435 174.700 -0.098 0.000 1.039 75 T CA 1.544 63.606 62.100 -0.063 0.000 1.153 75 T CB -0.435 68.393 68.868 -0.066 0.000 0.863 75 T HN 0.421 nan 8.240 nan 0.000 0.428 76 C N 0.100 119.294 119.300 -0.177 0.000 2.735 76 C HA 0.175 4.646 4.460 0.019 0.000 0.271 76 C C 0.877 175.572 174.990 -0.493 0.000 1.281 76 C CA -0.550 58.276 59.018 -0.320 0.000 1.719 76 C CB -0.679 26.814 27.740 -0.412 0.000 2.024 76 C HN 0.541 nan 8.230 nan 0.000 0.566 77 H N 1.455 120.498 119.070 -0.045 0.000 2.348 77 H HA 0.226 4.794 4.556 0.019 0.000 0.232 77 H C -0.626 174.750 175.328 0.079 0.000 1.419 77 H CA -0.100 55.964 56.048 0.027 0.000 1.416 77 H CB -0.070 29.742 29.762 0.085 0.000 1.510 77 H HN 0.264 nan 8.280 nan 0.000 0.507 78 N N 2.434 121.199 118.700 0.109 0.000 2.406 78 N HA -0.018 4.733 4.740 0.019 0.000 0.251 78 N C 1.490 177.083 175.510 0.139 0.000 1.069 78 N CA -0.061 53.060 53.050 0.118 0.000 0.947 78 N CB 1.345 39.877 38.487 0.075 0.000 1.111 78 N HN 0.306 nan 8.380 nan 0.000 0.497 79 V N 2.230 122.257 119.914 0.188 0.000 2.913 79 V HA 0.097 4.228 4.120 0.019 0.000 0.260 79 V C 1.480 177.657 176.094 0.139 0.000 1.098 79 V CA 1.785 64.182 62.300 0.161 0.000 1.121 79 V CB -0.625 31.326 31.823 0.214 0.000 0.714 79 V HN 0.556 nan 8.190 nan 0.000 0.487 80 G N -0.273 108.617 108.800 0.150 0.000 3.088 80 G HA2 0.364 4.335 3.960 0.019 0.000 0.217 80 G HA3 0.364 4.335 3.960 0.019 0.000 0.217 80 G C 0.698 175.651 174.900 0.088 0.000 1.159 80 G CA -0.070 45.101 45.100 0.119 0.000 0.760 80 G HN 0.531 nan 8.290 nan 0.000 0.550 81 L N 0.459 121.727 121.223 0.074 0.000 3.083 81 L HA 0.376 4.727 4.340 0.019 0.000 0.286 81 L C 1.383 178.251 176.870 -0.003 0.000 1.307 81 L CA 0.069 54.935 54.840 0.044 0.000 0.897 81 L CB 0.744 42.826 42.059 0.038 0.000 1.306 81 L HN 0.194 nan 8.230 nan 0.000 0.569 82 G N -0.300 108.506 108.800 0.010 0.000 2.162 82 G HA2 -0.247 3.725 3.960 0.019 0.000 0.260 82 G HA3 -0.247 3.725 3.960 0.019 0.000 0.260 82 G C 0.949 175.846 174.900 -0.004 0.000 0.976 82 G CA 0.187 45.279 45.100 -0.014 0.000 0.655 82 G HN 0.895 nan 8.290 nan 0.000 0.533 83 G N -2.059 106.761 108.800 0.034 0.000 2.157 83 G HA2 0.303 4.275 3.960 0.019 0.000 0.239 83 G HA3 0.303 4.275 3.960 0.019 0.000 0.239 83 G C 1.223 176.192 174.900 0.115 0.000 0.982 83 G CA 0.923 46.077 45.100 0.089 0.000 0.650 83 G HN 2.191 nan 8.290 nan 0.000 0.527 84 G N -0.604 108.200 108.800 0.007 0.000 3.140 84 G HA2 0.632 4.604 3.960 0.019 0.000 0.271 84 G HA3 0.632 4.604 3.960 0.019 0.000 0.271 84 G C 0.129 174.955 174.900 -0.123 0.000 1.370 84 G CA 0.600 45.656 45.100 -0.073 0.000 1.014 84 G HN 0.498 nan 8.290 nan 0.000 0.541 85 D N -1.116 119.186 120.400 -0.164 0.000 2.431 85 D HA 0.067 4.718 4.640 0.019 0.000 0.213 85 D C 1.499 177.750 176.300 -0.081 0.000 1.130 85 D CA -0.377 53.549 54.000 -0.123 0.000 0.834 85 D CB -0.161 40.550 40.800 -0.148 0.000 0.985 85 D HN 0.402 nan 8.370 nan 0.000 0.504 86 L N -0.996 120.148 121.223 -0.132 0.000 4.312 86 L HA -0.259 4.092 4.340 0.019 0.000 0.427 86 L C -0.368 176.536 176.870 0.056 0.000 1.149 86 L CA 0.991 55.789 54.840 -0.070 0.000 0.978 86 L CB -1.514 40.581 42.059 0.059 0.000 1.963 86 L HN 0.285 nan 8.230 nan 0.000 0.970 87 Q N -1.057 118.732 119.800 -0.019 0.000 2.257 87 Q HA 0.596 4.947 4.340 0.019 0.000 0.262 87 Q C 1.117 177.088 176.000 -0.048 0.000 0.997 87 Q CA 0.432 56.266 55.803 0.052 0.000 0.873 87 Q CB 1.646 30.401 28.738 0.028 0.000 1.312 87 Q HN 0.131 nan 8.270 nan 0.000 0.450 88 A N 2.053 124.891 122.820 0.031 0.000 1.849 88 A HA -0.123 4.208 4.320 0.019 0.000 0.217 88 A C 0.992 178.533 177.584 -0.072 0.000 1.202 88 A CA 2.438 54.433 52.037 -0.071 0.000 0.629 88 A CB -0.405 18.640 19.000 0.075 0.000 0.834 88 A HN 0.803 nan 8.150 nan 0.000 0.447 89 T N -4.439 110.112 114.554 -0.005 0.000 2.841 89 T HA 0.636 4.997 4.350 0.019 0.000 0.296 89 T C -0.589 174.120 174.700 0.014 0.000 1.166 89 T CA 0.108 62.213 62.100 0.007 0.000 1.007 89 T CB 1.713 70.607 68.868 0.043 0.000 1.253 89 T HN 1.216 nan 8.240 nan 0.000 0.511 90 S N -0.501 115.211 115.700 0.020 0.000 2.656 90 S HA 0.723 5.204 4.470 0.019 0.000 0.273 90 S C -1.257 173.362 174.600 0.031 0.000 1.168 90 S CA -0.998 57.209 58.200 0.011 0.000 0.817 90 S CB 1.447 64.632 63.200 -0.026 0.000 1.146 90 S HN 0.926 nan 8.310 nan 0.000 0.475 91 T N 0.992 115.550 114.554 0.007 0.000 2.864 91 T HA 0.652 5.014 4.350 0.019 0.000 0.310 91 T C 0.689 175.352 174.700 -0.061 0.000 1.040 91 T CA -0.369 61.730 62.100 -0.001 0.000 0.977 91 T CB 1.085 69.953 68.868 -0.001 0.000 0.976 91 T HN 1.031 nan 8.240 nan 0.000 0.459 92 G N 1.244 109.997 108.800 -0.077 0.000 3.274 92 G HA2 0.162 4.133 3.960 0.019 0.000 0.250 92 G HA3 0.162 4.133 3.960 0.019 0.000 0.250 92 G C 0.151 174.679 174.900 -0.619 0.000 1.024 92 G CA -0.167 44.771 45.100 -0.270 0.000 0.840 92 G HN 0.645 nan 8.290 nan 0.000 0.522 93 H N -0.086 118.757 119.070 -0.379 0.000 2.637 93 H HA 0.339 4.906 4.556 0.018 0.000 0.363 93 H C 0.070 175.036 175.328 -0.603 0.000 1.131 93 H CA -0.717 54.892 56.048 -0.731 0.000 1.183 93 H CB 2.686 31.534 29.762 -1.522 0.000 1.637 93 H HN -0.152 nan 8.280 nan 0.000 0.531 94 K N 1.992 122.198 120.400 -0.323 0.000 2.155 94 K HA -0.063 4.268 4.320 0.019 0.000 0.203 94 K C 1.596 178.221 176.600 0.041 0.000 1.052 94 K CA 0.663 56.897 56.287 -0.089 0.000 0.948 94 K CB -0.041 32.450 32.500 -0.015 0.000 0.728 94 K HN 0.623 nan 8.250 nan 0.000 0.448 95 W N 2.386 123.739 121.300 0.088 0.000 2.747 95 W HA -0.014 4.655 4.660 0.016 0.000 0.244 95 W C -0.028 176.526 176.519 0.057 0.000 1.270 95 W CA -0.244 57.135 57.345 0.058 0.000 1.333 95 W CB -0.965 28.524 29.460 0.049 0.000 1.139 95 W HN -0.110 nan 8.180 nan 0.000 0.662 96 Q N 1.234 121.213 119.800 0.298 0.000 2.256 96 Q HA 0.089 4.440 4.340 0.019 0.000 0.254 96 Q C 0.644 176.756 176.000 0.186 0.000 0.916 96 Q CA -0.402 55.585 55.803 0.307 0.000 0.932 96 Q CB 1.369 30.216 28.738 0.181 0.000 1.207 96 Q HN -0.049 nan 8.270 nan 0.000 0.426 97 Q N 0.894 120.805 119.800 0.186 0.000 2.365 97 Q HA 0.246 4.597 4.340 0.019 0.000 0.203 97 Q C -0.104 175.973 176.000 0.128 0.000 0.929 97 Q CA 0.315 56.200 55.803 0.136 0.000 0.948 97 Q CB 0.694 29.507 28.738 0.125 0.000 1.043 97 Q HN 0.819 nan 8.270 nan 0.000 0.505 98 G N -0.897 107.985 108.800 0.136 0.000 2.368 98 G HA2 0.110 4.082 3.960 0.019 0.000 0.302 98 G HA3 0.110 4.082 3.960 0.019 0.000 0.302 98 G C -2.983 171.997 174.900 0.134 0.000 1.329 98 G CA -1.258 43.912 45.100 0.117 0.000 0.935 98 G HN -0.137 nan 8.290 nan 0.000 0.590 99 P HA 0.485 nan 4.420 nan 0.000 0.262 99 P C -0.493 176.896 177.300 0.148 0.000 1.182 99 P CA 0.204 63.368 63.100 0.107 0.000 0.761 99 P CB 0.720 32.470 31.700 0.083 0.000 0.795 100 I N 2.113 122.776 120.570 0.154 0.000 3.042 100 I HA 0.274 4.455 4.170 0.019 0.000 0.310 100 I C 0.055 176.248 176.117 0.125 0.000 1.117 100 I CA -1.160 60.259 61.300 0.198 0.000 1.003 100 I CB 1.822 39.994 38.000 0.286 0.000 1.228 100 I HN 0.239 nan 8.210 nan 0.000 0.443 101 N N 3.170 121.931 118.700 0.102 0.000 2.483 101 N HA 0.181 4.933 4.740 0.019 0.000 0.264 101 N C -0.633 174.909 175.510 0.053 0.000 1.197 101 N CA -0.091 52.973 53.050 0.022 0.000 0.927 101 N CB 0.901 39.367 38.487 -0.036 0.000 1.065 101 N HN 0.678 nan 8.380 nan 0.000 0.461 102 A N 5.431 128.248 122.820 -0.004 0.000 2.444 102 A HA 0.285 4.616 4.320 0.019 0.000 0.273 102 A C -1.944 175.669 177.584 0.048 0.000 1.136 102 A CA -1.038 51.008 52.037 0.015 0.000 0.799 102 A CB 0.013 18.914 19.000 -0.165 0.000 1.081 102 A HN 0.566 nan 8.150 nan 0.000 0.509 103 P HA 0.217 nan 4.420 nan 0.000 0.274 103 P C 0.302 177.710 177.300 0.181 0.000 1.256 103 P CA -0.243 62.939 63.100 0.136 0.000 0.795 103 P CB 0.460 32.250 31.700 0.151 0.000 1.038 104 T N -0.897 113.722 114.554 0.108 0.000 2.913 104 T HA 0.078 4.439 4.350 0.019 0.000 0.297 104 T C 1.037 175.800 174.700 0.104 0.000 1.029 104 T CA -0.427 61.742 62.100 0.115 0.000 1.104 104 T CB 0.224 69.117 68.868 0.043 0.000 0.964 104 T HN 0.145 nan 8.240 nan 0.000 0.532 105 V N 5.493 125.466 119.914 0.098 0.000 3.306 105 V HA 0.317 4.448 4.120 0.019 0.000 0.264 105 V C 0.949 177.014 176.094 -0.048 0.000 1.149 105 V CA 0.671 62.953 62.300 -0.031 0.000 1.143 105 V CB -0.616 31.186 31.823 -0.034 0.000 0.767 105 V HN 0.717 nan 8.190 nan 0.000 0.476 106 L N 1.747 122.964 121.223 -0.011 0.000 2.455 106 L HA 0.213 4.564 4.340 0.019 0.000 0.272 106 L C 1.257 178.125 176.870 -0.003 0.000 1.174 106 L CA 0.856 55.680 54.840 -0.027 0.000 0.869 106 L CB -0.042 42.017 42.059 -0.001 0.000 1.130 106 L HN 0.511 nan 8.230 nan 0.000 0.474 107 N N 0.026 118.716 118.700 -0.016 0.000 2.690 107 N HA -0.290 4.462 4.740 0.019 0.000 0.249 107 N C 1.255 176.767 175.510 0.004 0.000 1.125 107 N CA 0.809 53.898 53.050 0.066 0.000 0.794 107 N CB -0.866 37.784 38.487 0.272 0.000 1.152 107 N HN 0.842 nan 8.380 nan 0.000 0.571 108 S N -0.770 114.892 115.700 -0.063 0.000 2.419 108 S HA -0.159 4.322 4.470 0.019 0.000 0.235 108 S C 1.723 176.250 174.600 -0.122 0.000 1.019 108 S CA 1.177 59.344 58.200 -0.055 0.000 0.982 108 S CB -0.244 62.920 63.200 -0.060 0.000 0.789 108 S HN 0.357 nan 8.310 nan 0.000 0.490 109 V N 0.376 120.107 119.914 -0.305 0.000 2.867 109 V HA 0.040 4.172 4.120 0.019 0.000 0.260 109 V C 1.357 177.281 176.094 -0.283 0.000 1.099 109 V CA 1.363 63.452 62.300 -0.352 0.000 1.122 109 V CB -0.825 30.686 31.823 -0.521 0.000 0.708 109 V HN 0.643 nan 8.190 nan 0.000 0.490 110 F N -0.508 119.445 119.950 0.006 0.000 2.749 110 F HA 0.271 4.809 4.527 0.018 0.000 0.300 110 F C 1.279 177.095 175.800 0.028 0.000 1.103 110 F CA -0.576 57.435 58.000 0.019 0.000 1.342 110 F CB -0.043 38.974 39.000 0.028 0.000 1.098 110 F HN 0.214 nan 8.300 nan 0.000 0.586 111 N N 0.400 119.195 118.700 0.158 0.000 2.317 111 N HA 0.187 4.938 4.740 0.019 0.000 0.245 111 N C 0.299 175.857 175.510 0.081 0.000 1.294 111 N CA 0.575 53.692 53.050 0.112 0.000 0.924 111 N CB 0.454 38.988 38.487 0.079 0.000 1.186 111 N HN -0.021 nan 8.380 nan 0.000 0.495 112 T N -2.929 111.670 114.554 0.075 0.000 3.523 112 T HA 0.760 5.122 4.350 0.019 0.000 0.265 112 T C -0.789 173.983 174.700 0.120 0.000 0.986 112 T CA -0.795 61.350 62.100 0.075 0.000 1.616 112 T CB -0.430 68.482 68.868 0.073 0.000 0.803 112 T HN 0.560 nan 8.240 nan 0.000 0.603 128 K N -0.213 120.248 120.400 0.102 0.000 2.367 128 K HA 0.307 4.638 4.320 0.019 0.000 0.195 128 K C 1.078 177.821 176.600 0.238 0.000 1.060 128 K CA 0.525 56.894 56.287 0.138 0.000 1.022 128 K CB 0.792 33.325 32.500 0.056 0.000 0.894 128 K HN 0.414 nan 8.250 nan 0.000 0.540 129 G N 2.140 111.061 108.800 0.201 0.000 2.502 129 G HA2 0.227 4.198 3.960 0.019 0.000 0.305 129 G HA3 0.227 4.198 3.960 0.019 0.000 0.305 129 G C -2.071 173.040 174.900 0.352 0.000 1.190 129 G CA -1.325 43.920 45.100 0.242 0.000 0.933 129 G HN -0.237 nan 8.290 nan 0.000 0.503 130 P HA -0.140 nan 4.420 nan 0.000 0.214 130 P C 2.142 179.570 177.300 0.213 0.000 1.163 130 P CA 1.032 64.293 63.100 0.269 0.000 0.889 130 P CB 0.060 31.863 31.700 0.172 0.000 0.790 131 V N -0.626 119.344 119.914 0.093 0.000 2.255 131 V HA -0.314 3.817 4.120 0.019 0.000 0.247 131 V C 2.436 178.500 176.094 -0.051 0.000 1.051 131 V CA 2.121 64.419 62.300 -0.004 0.000 1.018 131 V CB -1.594 30.193 31.823 -0.060 0.000 0.641 131 V HN 0.093 nan 8.190 nan 0.000 0.445 132 Q N 0.466 120.207 119.800 -0.098 0.000 2.096 132 Q HA -0.107 4.244 4.340 0.019 0.000 0.204 132 Q C 2.277 178.348 176.000 0.118 0.000 0.982 132 Q CA 1.972 57.752 55.803 -0.038 0.000 0.850 132 Q CB -0.708 28.006 28.738 -0.040 0.000 0.901 132 Q HN 0.669 nan 8.270 nan 0.000 0.422 133 A N -0.399 122.471 122.820 0.084 0.000 2.067 133 A HA -0.134 4.197 4.320 0.019 0.000 0.219 133 A C 2.174 179.654 177.584 -0.173 0.000 1.158 133 A CA 1.476 53.505 52.037 -0.014 0.000 0.661 133 A CB -0.552 18.351 19.000 -0.161 0.000 0.801 133 A HN 0.294 nan 8.150 nan 0.000 0.452 134 S N -0.769 114.803 115.700 -0.214 0.000 2.335 134 S HA -0.093 4.389 4.470 0.019 0.000 0.217 134 S C 1.933 176.440 174.600 -0.156 0.000 1.032 134 S CA 1.390 59.357 58.200 -0.389 0.000 0.985 134 S CB -0.409 62.550 63.200 -0.402 0.000 0.896 134 S HN 0.278 nan 8.310 nan 0.000 0.445 135 V N 2.455 122.369 119.914 0.000 0.000 2.287 135 V HA -0.174 3.957 4.120 0.019 0.000 0.248 135 V C 2.320 178.452 176.094 0.063 0.000 1.053 135 V CA 2.158 64.522 62.300 0.105 0.000 1.027 135 V CB -0.733 31.294 31.823 0.340 0.000 0.646 135 V HN 0.571 nan 8.190 nan 0.000 0.447 136 E N -1.000 119.253 120.200 0.089 0.000 2.204 136 E HA -0.167 4.194 4.350 0.019 0.000 0.194 136 E C 2.224 178.809 176.600 -0.025 0.000 0.989 136 E CA 0.882 57.294 56.400 0.021 0.000 0.824 136 E CB -0.156 29.581 29.700 0.062 0.000 0.756 136 E HN 0.480 nan 8.360 nan 0.000 0.477 137 M N 1.180 120.744 119.600 -0.059 0.000 2.126 137 M HA -0.133 4.358 4.480 0.019 0.000 0.259 137 M C 1.513 177.774 176.300 -0.066 0.000 1.073 137 M CA 1.414 56.664 55.300 -0.082 0.000 1.103 137 M CB -0.549 31.962 32.600 -0.150 0.000 1.284 137 M HN 0.057 nan 8.290 nan 0.000 0.420 138 N N 0.146 118.802 118.700 -0.072 0.000 2.398 138 N HA 0.038 4.789 4.740 0.019 0.000 0.188 138 N C 0.056 175.547 175.510 -0.032 0.000 1.122 138 N CA 0.288 53.307 53.050 -0.052 0.000 0.866 138 N CB 0.056 38.507 38.487 -0.060 0.000 0.970 138 N HN 0.348 nan 8.380 nan 0.000 0.462 139 N N -0.921 117.757 118.700 -0.036 0.000 3.387 139 N HA 0.128 4.879 4.740 0.019 0.000 0.294 139 N C -1.583 173.882 175.510 -0.075 0.000 1.519 139 N CA -0.242 52.783 53.050 -0.041 0.000 0.875 139 N CB 0.958 39.432 38.487 -0.022 0.000 1.657 139 N HN 0.014 nan 8.380 nan 0.000 0.527 140 T N -1.560 112.926 114.554 -0.114 0.000 2.908 140 T HA 0.591 4.952 4.350 0.019 0.000 0.290 140 T C -2.094 172.408 174.700 -0.330 0.000 1.034 140 T CA -1.640 60.349 62.100 -0.185 0.000 1.010 140 T CB 2.124 70.902 68.868 -0.150 0.000 1.068 140 T HN 0.207 nan 8.240 nan 0.000 0.481 141 P HA -0.150 nan 4.420 nan 0.000 0.216 141 P C 1.096 178.070 177.300 -0.543 0.000 1.157 141 P CA 1.480 63.913 63.100 -1.111 0.000 0.880 141 P CB -0.054 30.873 31.700 -1.287 0.000 0.791 142 D N -0.969 119.221 120.400 -0.351 0.000 2.127 142 D HA -0.231 4.421 4.640 0.019 0.000 0.190 142 D C 2.051 178.261 176.300 -0.150 0.000 1.000 142 D CA 1.519 55.395 54.000 -0.206 0.000 0.839 142 D CB -0.450 40.255 40.800 -0.158 0.000 0.955 142 D HN 0.038 nan 8.370 nan 0.000 0.446 143 Q N -0.343 119.379 119.800 -0.131 0.000 2.167 143 Q HA -0.071 4.281 4.340 0.019 0.000 0.202 143 Q C 2.465 178.423 176.000 -0.069 0.000 0.970 143 Q CA 0.543 56.300 55.803 -0.076 0.000 0.855 143 Q CB -0.142 28.567 28.738 -0.048 0.000 0.911 143 Q HN 0.330 nan 8.270 nan 0.000 0.438 144 V N 0.074 119.926 119.914 -0.104 0.000 2.270 144 V HA -0.207 3.924 4.120 0.019 0.000 0.245 144 V C 2.469 178.512 176.094 -0.086 0.000 1.043 144 V CA 1.400 63.659 62.300 -0.069 0.000 1.014 144 V CB -0.697 31.121 31.823 -0.008 0.000 0.645 144 V HN 0.083 nan 8.190 nan 0.000 0.447 145 V N 0.129 119.973 119.914 -0.116 0.000 2.295 145 V HA -0.302 3.830 4.120 0.019 0.000 0.246 145 V C 2.465 178.491 176.094 -0.113 0.000 1.049 145 V CA 2.388 64.606 62.300 -0.136 0.000 1.024 145 V CB -0.733 31.008 31.823 -0.137 0.000 0.648 145 V HN 0.572 nan 8.190 nan 0.000 0.447 146 K N -0.116 120.232 120.400 -0.087 0.000 2.044 146 K HA -0.238 4.093 4.320 0.019 0.000 0.210 146 K C 2.170 178.750 176.600 -0.034 0.000 1.049 146 K CA 2.209 58.463 56.287 -0.054 0.000 0.927 146 K CB -0.394 32.081 32.500 -0.042 0.000 0.713 146 K HN 0.510 nan 8.250 nan 0.000 0.443 147 T N 1.982 116.519 114.554 -0.029 0.000 2.720 147 T HA -0.141 4.220 4.350 0.019 0.000 0.268 147 T C 1.830 176.529 174.700 -0.002 0.000 1.037 147 T CA 1.589 63.687 62.100 -0.002 0.000 1.144 147 T CB -0.127 68.736 68.868 -0.008 0.000 0.864 147 T HN 0.190 nan 8.240 nan 0.000 0.444 148 L N 0.895 122.074 121.223 -0.075 0.000 2.109 148 L HA -0.025 4.326 4.340 0.019 0.000 0.207 148 L C 2.581 179.445 176.870 -0.009 0.000 1.086 148 L CA 0.777 55.562 54.840 -0.092 0.000 0.760 148 L CB -0.574 41.302 42.059 -0.304 0.000 0.910 148 L HN 0.168 nan 8.230 nan 0.000 0.437 149 N N 0.023 118.685 118.700 -0.063 0.000 2.272 149 N HA -0.166 4.585 4.740 0.019 0.000 0.185 149 N C 2.034 177.559 175.510 0.025 0.000 1.014 149 N CA 1.689 54.722 53.050 -0.027 0.000 0.870 149 N CB -0.122 38.334 38.487 -0.052 0.000 0.975 149 N HN 0.374 nan 8.380 nan 0.000 0.433 150 S N -0.333 115.390 115.700 0.040 0.000 2.522 150 S HA 0.089 4.570 4.470 0.019 0.000 0.227 150 S C 0.727 175.375 174.600 0.080 0.000 0.986 150 S CA -0.034 58.198 58.200 0.053 0.000 0.929 150 S CB -0.066 63.162 63.200 0.046 0.000 0.769 150 S HN 0.143 nan 8.310 nan 0.000 0.529 151 I N 2.020 122.667 120.570 0.128 0.000 2.382 151 I HA 0.364 4.546 4.170 0.019 0.000 0.285 151 I C -2.019 174.175 176.117 0.128 0.000 1.007 151 I CA -2.537 58.846 61.300 0.138 0.000 1.142 151 I CB 2.139 40.267 38.000 0.214 0.000 1.289 151 I HN -0.086 nan 8.210 nan 0.000 0.453 152 P HA -0.174 nan 4.420 nan 0.000 0.216 152 P C 0.843 178.188 177.300 0.076 0.000 1.150 152 P CA 1.311 64.454 63.100 0.071 0.000 0.843 152 P CB 0.239 31.964 31.700 0.042 0.000 0.787 153 D N -2.125 118.288 120.400 0.022 0.000 2.149 153 D HA -0.175 4.476 4.640 0.019 0.000 0.198 153 D C 1.928 178.257 176.300 0.049 0.000 0.990 153 D CA 1.235 55.221 54.000 -0.024 0.000 0.839 153 D CB -0.742 39.968 40.800 -0.150 0.000 0.948 153 D HN 0.328 nan 8.370 nan 0.000 0.460 154 Y N 0.077 120.459 120.300 0.137 0.000 2.243 154 Y HA -0.137 4.425 4.550 0.019 0.000 0.293 154 Y C 2.491 178.603 175.900 0.354 0.000 1.124 154 Y CA 0.203 58.452 58.100 0.247 0.000 1.159 154 Y CB 0.019 38.635 38.460 0.259 0.000 1.008 154 Y HN -0.199 nan 8.280 nan 0.000 0.527 155 V N -0.046 120.104 119.914 0.394 0.000 2.324 155 V HA -0.412 3.719 4.120 0.019 0.000 0.250 155 V C 2.417 178.682 176.094 0.286 0.000 1.060 155 V CA 1.956 64.428 62.300 0.286 0.000 1.042 155 V CB -1.221 30.690 31.823 0.147 0.000 0.650 155 V HN 0.505 nan 8.190 nan 0.000 0.450 156 A N -0.610 122.335 122.820 0.209 0.000 1.898 156 A HA -0.103 4.228 4.320 0.019 0.000 0.216 156 A C 2.196 179.874 177.584 0.157 0.000 1.181 156 A CA 1.625 53.750 52.037 0.147 0.000 0.620 156 A CB -0.466 18.585 19.000 0.084 0.000 0.819 156 A HN 0.498 nan 8.150 nan 0.000 0.442 157 L N -2.070 119.258 121.223 0.176 0.000 2.056 157 L HA -0.143 4.208 4.340 0.019 0.000 0.207 157 L C 2.440 179.371 176.870 0.103 0.000 1.078 157 L CA 1.211 56.113 54.840 0.104 0.000 0.749 157 L CB -0.569 41.535 42.059 0.076 0.000 0.901 157 L HN 0.377 nan 8.230 nan 0.000 0.433 158 F N 0.528 120.615 119.950 0.229 0.000 2.120 158 F HA -0.286 4.252 4.527 0.018 0.000 0.300 158 F C 2.518 178.495 175.800 0.295 0.000 1.095 158 F CA 1.625 59.816 58.000 0.318 0.000 1.249 158 F CB -0.279 38.861 39.000 0.232 0.000 0.995 158 F HN -0.055 nan 8.300 nan 0.000 0.480 159 K N 0.182 120.788 120.400 0.343 0.000 2.025 159 K HA -0.152 4.179 4.320 0.019 0.000 0.207 159 K C 1.975 178.655 176.600 0.135 0.000 1.049 159 K CA 1.332 57.753 56.287 0.223 0.000 0.933 159 K CB -0.198 32.398 32.500 0.160 0.000 0.714 159 K HN 0.170 nan 8.250 nan 0.000 0.438 160 K N 0.442 120.889 120.400 0.078 0.000 2.063 160 K HA -0.141 4.191 4.320 0.019 0.000 0.208 160 K C 2.152 178.702 176.600 -0.084 0.000 1.048 160 K CA 1.490 57.780 56.287 0.004 0.000 0.928 160 K CB -0.140 32.352 32.500 -0.013 0.000 0.713 160 K HN 0.142 nan 8.250 nan 0.000 0.442 161 A N 0.483 123.202 122.820 -0.168 0.000 2.021 161 A HA 0.039 4.370 4.320 0.019 0.000 0.216 161 A C 0.506 177.544 177.584 -0.910 0.000 1.163 161 A CA 0.562 52.286 52.037 -0.522 0.000 0.676 161 A CB 0.080 18.687 19.000 -0.655 0.000 0.818 161 A HN 0.188 nan 8.150 nan 0.000 0.453 162 F N 0.704 120.674 119.950 0.034 0.000 2.550 162 F HA 0.357 4.895 4.527 0.019 0.000 0.348 162 F C -2.655 173.183 175.800 0.063 0.000 1.219 162 F CA -2.843 55.193 58.000 0.060 0.000 1.203 162 F CB 1.043 40.106 39.000 0.105 0.000 1.436 162 F HN -0.018 nan 8.300 nan 0.000 0.541 163 P HA 0.302 nan 4.420 nan 0.000 0.276 163 P C 0.860 178.223 177.300 0.104 0.000 1.252 163 P CA -0.018 63.142 63.100 0.101 0.000 0.802 163 P CB 1.299 33.025 31.700 0.044 0.000 1.035 164 G N -0.447 108.403 108.800 0.084 0.000 2.168 164 G HA2 -0.245 3.726 3.960 0.019 0.000 0.257 164 G HA3 -0.245 3.726 3.960 0.019 0.000 0.257 164 G C -0.207 174.740 174.900 0.079 0.000 0.997 164 G CA 0.036 45.178 45.100 0.070 0.000 0.708 164 G HN 0.632 nan 8.290 nan 0.000 0.520 165 E N -0.574 119.687 120.200 0.102 0.000 2.175 165 E HA 0.437 4.798 4.350 0.019 0.000 0.278 165 E C 1.081 177.725 176.600 0.074 0.000 0.969 165 E CA -0.802 55.653 56.400 0.092 0.000 0.796 165 E CB 1.506 31.279 29.700 0.122 0.000 1.104 165 E HN 0.054 nan 8.360 nan 0.000 0.395 166 K N 1.718 122.148 120.400 0.050 0.000 1.991 166 K HA -0.159 4.173 4.320 0.019 0.000 0.212 166 K C 0.206 176.826 176.600 0.034 0.000 1.049 166 K CA 1.684 57.993 56.287 0.037 0.000 0.932 166 K CB 0.055 32.569 32.500 0.024 0.000 0.717 166 K HN 0.346 nan 8.250 nan 0.000 0.441 167 D N -0.355 120.059 120.400 0.023 0.000 2.438 167 D HA 0.213 4.864 4.640 0.019 0.000 0.257 167 D C -2.109 174.191 176.300 0.001 0.000 1.148 167 D CA -2.109 51.895 54.000 0.007 0.000 0.902 167 D CB 1.420 42.210 40.800 -0.017 0.000 1.062 167 D HN 0.070 nan 8.370 nan 0.000 0.518 168 P HA 0.004 nan 4.420 nan 0.000 0.241 168 P C 0.179 177.463 177.300 -0.027 0.000 1.191 168 P CA 0.049 63.199 63.100 0.083 0.000 0.771 168 P CB 0.491 32.355 31.700 0.274 0.000 0.929 169 V N 2.169 121.965 119.914 -0.196 0.000 2.267 169 V HA 0.169 4.300 4.120 0.019 0.000 0.254 169 V C 0.846 176.706 176.094 -0.390 0.000 1.144 169 V CA 0.097 62.042 62.300 -0.593 0.000 0.992 169 V CB -0.505 30.993 31.823 -0.543 0.000 1.199 169 V HN 0.252 nan 8.190 nan 0.000 0.493 170 T N -0.411 113.952 114.554 -0.319 0.000 2.930 170 T HA 0.495 4.856 4.350 0.019 0.000 0.290 170 T C 0.603 175.285 174.700 -0.030 0.000 1.052 170 T CA -0.576 61.437 62.100 -0.146 0.000 1.017 170 T CB 1.712 70.521 68.868 -0.100 0.000 1.137 170 T HN 0.076 nan 8.240 nan 0.000 0.511 171 F N 1.130 120.998 119.950 -0.136 0.000 2.161 171 F HA 0.002 4.540 4.527 0.018 0.000 0.300 171 F C 1.880 177.647 175.800 -0.055 0.000 1.089 171 F CA 1.716 59.664 58.000 -0.086 0.000 1.282 171 F CB -0.523 38.439 39.000 -0.064 0.000 1.010 171 F HN 0.869 nan 8.300 nan 0.000 0.485 172 D N -0.902 119.469 120.400 -0.048 0.000 2.137 172 D HA -0.152 4.499 4.640 0.019 0.000 0.202 172 D C 1.864 178.068 176.300 -0.160 0.000 0.970 172 D CA 1.169 55.090 54.000 -0.131 0.000 0.837 172 D CB -0.202 40.559 40.800 -0.066 0.000 0.981 172 D HN 0.043 nan 8.370 nan 0.000 0.475 173 N N 0.130 118.689 118.700 -0.234 0.000 2.104 173 N HA -0.176 4.575 4.740 0.019 0.000 0.190 173 N C 1.715 177.166 175.510 -0.098 0.000 1.024 173 N CA 0.870 53.618 53.050 -0.504 0.000 0.853 173 N CB -0.413 37.548 38.487 -0.877 0.000 1.008 173 N HN 0.349 nan 8.380 nan 0.000 0.424 174 M N 0.419 120.102 119.600 0.139 0.000 2.086 174 M HA -0.131 4.360 4.480 0.019 0.000 0.261 174 M C 1.880 178.221 176.300 0.068 0.000 1.067 174 M CA 1.623 57.067 55.300 0.240 0.000 1.116 174 M CB -0.153 32.567 32.600 0.200 0.000 1.348 174 M HN 0.181 nan 8.290 nan 0.000 0.407 175 A N 0.610 123.380 122.820 -0.082 0.000 1.883 175 A HA -0.216 4.115 4.320 0.019 0.000 0.217 175 A C 2.067 179.663 177.584 0.020 0.000 1.186 175 A CA 1.999 53.986 52.037 -0.084 0.000 0.624 175 A CB -0.698 18.168 19.000 -0.222 0.000 0.822 175 A HN 0.566 nan 8.150 nan 0.000 0.444 176 K N -0.465 119.963 120.400 0.047 0.000 2.074 176 K HA -0.160 4.172 4.320 0.019 0.000 0.209 176 K C 2.322 179.054 176.600 0.220 0.000 1.048 176 K CA 1.255 57.627 56.287 0.142 0.000 0.926 176 K CB -0.355 32.280 32.500 0.225 0.000 0.713 176 K HN 0.477 nan 8.250 nan 0.000 0.444 177 A N 1.527 124.521 122.820 0.289 0.000 1.877 177 A HA -0.146 4.185 4.320 0.019 0.000 0.216 177 A C 2.121 179.799 177.584 0.156 0.000 1.186 177 A CA 1.247 53.403 52.037 0.198 0.000 0.620 177 A CB -0.566 18.515 19.000 0.135 0.000 0.822 177 A HN 0.172 nan 8.150 nan 0.000 0.443 178 I N -0.307 120.359 120.570 0.161 0.000 2.127 178 I HA -0.320 3.861 4.170 0.019 0.000 0.241 178 I C 2.468 178.696 176.117 0.185 0.000 1.075 178 I CA 1.942 63.373 61.300 0.218 0.000 1.334 178 I CB -0.734 37.385 38.000 0.199 0.000 1.040 178 I HN 0.419 nan 8.210 nan 0.000 0.405 179 E N 0.341 120.605 120.200 0.106 0.000 2.114 179 E HA -0.243 4.119 4.350 0.019 0.000 0.199 179 E C 2.242 178.848 176.600 0.010 0.000 1.008 179 E CA 1.555 57.980 56.400 0.041 0.000 0.810 179 E CB -0.220 29.496 29.700 0.027 0.000 0.739 179 E HN 0.305 nan 8.360 nan 0.000 0.456 180 V N 0.413 120.355 119.914 0.047 0.000 2.667 180 V HA -0.184 3.947 4.120 0.019 0.000 0.252 180 V C 1.740 177.848 176.094 0.024 0.000 1.065 180 V CA 1.338 63.649 62.300 0.018 0.000 1.083 180 V CB -0.320 31.517 31.823 0.023 0.000 0.692 180 V HN 0.259 nan 8.190 nan 0.000 0.468 181 F N 1.353 121.273 119.950 -0.049 0.000 2.163 181 F HA -0.099 4.439 4.527 0.018 0.000 0.297 181 F C 2.266 177.987 175.800 -0.132 0.000 1.094 181 F CA 1.878 59.829 58.000 -0.080 0.000 1.290 181 F CB -0.309 38.654 39.000 -0.062 0.000 1.017 181 F HN 0.199 nan 8.300 nan 0.000 0.483 182 E N 0.426 120.392 120.200 -0.390 0.000 2.070 182 E HA -0.269 4.092 4.350 0.019 0.000 0.197 182 E C 2.339 178.704 176.600 -0.393 0.000 1.004 182 E CA 1.224 57.361 56.400 -0.439 0.000 0.805 182 E CB -0.514 29.075 29.700 -0.185 0.000 0.744 182 E HN 0.497 nan 8.360 nan 0.000 0.451 183 A N 1.013 123.666 122.820 -0.278 0.000 2.032 183 A HA -0.215 4.116 4.320 0.019 0.000 0.221 183 A C 2.325 179.748 177.584 -0.267 0.000 1.165 183 A CA 2.089 53.967 52.037 -0.264 0.000 0.645 183 A CB -0.925 17.971 19.000 -0.173 0.000 0.807 183 A HN 0.429 nan 8.150 nan 0.000 0.453 184 T N -2.590 111.781 114.554 -0.304 0.000 3.113 184 T HA 0.283 4.644 4.350 0.019 0.000 0.256 184 T C 0.640 175.174 174.700 -0.277 0.000 1.131 184 T CA 0.138 62.090 62.100 -0.245 0.000 1.074 184 T CB -0.403 68.351 68.868 -0.190 0.000 0.944 184 T HN 0.264 nan 8.240 nan 0.000 0.516 185 L N 3.422 124.418 121.223 -0.379 0.000 2.536 185 L HA 0.509 4.860 4.340 0.019 0.000 0.242 185 L C 0.218 176.973 176.870 -0.191 0.000 1.280 185 L CA -0.649 53.993 54.840 -0.331 0.000 1.221 185 L CB -0.434 41.345 42.059 -0.468 0.000 1.449 185 L HN 0.462 nan 8.230 nan 0.000 0.405 186 I N -1.423 119.081 120.570 -0.111 0.000 2.957 186 I HA 0.606 4.787 4.170 0.019 0.000 0.310 186 I C 0.042 176.173 176.117 0.023 0.000 1.063 186 I CA -0.495 60.803 61.300 -0.003 0.000 1.033 186 I CB 2.636 40.686 38.000 0.083 0.000 1.230 186 I HN 0.160 nan 8.210 nan 0.000 0.447 187 T N 1.312 115.904 114.554 0.064 0.000 3.401 187 T HA 0.483 4.844 4.350 0.019 0.000 0.341 187 T C -2.474 172.252 174.700 0.044 0.000 1.674 187 T CA -1.675 60.449 62.100 0.040 0.000 1.600 187 T CB 0.096 68.981 68.868 0.028 0.000 0.974 187 T HN 0.531 nan 8.240 nan 0.000 0.672 188 P HA 0.151 nan 4.420 nan 0.000 0.269 188 P C -0.330 176.979 177.300 0.014 0.000 1.211 188 P CA 0.438 63.554 63.100 0.026 0.000 0.781 188 P CB 0.282 31.996 31.700 0.024 0.000 0.877 189 D N -2.184 118.219 120.400 0.006 0.000 2.746 189 D HA -0.131 4.521 4.640 0.019 0.000 0.236 189 D C 0.038 176.342 176.300 0.007 0.000 1.129 189 D CA 1.034 55.036 54.000 0.003 0.000 0.691 189 D CB -2.355 38.447 40.800 0.004 0.000 1.077 189 D HN 0.508 nan 8.370 nan 0.000 0.432 190 S N -1.616 114.090 115.700 0.010 0.000 2.579 190 S HA 0.393 4.874 4.470 0.019 0.000 0.275 190 S C -1.231 173.386 174.600 0.029 0.000 1.345 190 S CA -1.055 57.151 58.200 0.010 0.000 1.031 190 S CB 1.688 64.890 63.200 0.004 0.000 0.892 190 S HN -0.173 nan 8.310 nan 0.000 0.529 191 P HA -0.200 nan 4.420 nan 0.000 0.217 191 P C 1.191 178.564 177.300 0.123 0.000 1.158 191 P CA 1.243 64.374 63.100 0.051 0.000 0.887 191 P CB -0.132 31.579 31.700 0.019 0.000 0.792 192 F N 0.851 120.752 119.950 -0.083 0.000 2.095 192 F HA -0.205 4.333 4.527 0.019 0.000 0.298 192 F C 1.632 177.457 175.800 0.042 0.000 1.104 192 F CA 1.784 59.754 58.000 -0.049 0.000 1.232 192 F CB -0.934 37.951 39.000 -0.191 0.000 0.987 192 F HN -0.151 nan 8.300 nan 0.000 0.475 193 D N -0.332 120.042 120.400 -0.044 0.000 2.218 193 D HA -0.160 4.492 4.640 0.019 0.000 0.204 193 D C 2.169 178.403 176.300 -0.109 0.000 0.976 193 D CA 0.941 54.850 54.000 -0.150 0.000 0.853 193 D CB -0.280 40.485 40.800 -0.059 0.000 0.939 193 D HN 0.351 nan 8.370 nan 0.000 0.481 194 Q N -0.976 118.808 119.800 -0.026 0.000 2.311 194 Q HA -0.095 4.256 4.340 0.019 0.000 0.203 194 Q C 1.827 177.832 176.000 0.008 0.000 0.954 194 Q CA 0.540 56.340 55.803 -0.005 0.000 0.885 194 Q CB -0.305 28.447 28.738 0.023 0.000 0.963 194 Q HN 0.522 nan 8.270 nan 0.000 0.471 195 Y N 1.308 121.536 120.300 -0.121 0.000 2.138 195 Y HA -0.138 4.423 4.550 0.019 0.000 0.286 195 Y C 1.975 177.759 175.900 -0.193 0.000 1.115 195 Y CA 1.200 59.228 58.100 -0.120 0.000 1.105 195 Y CB -0.308 38.123 38.460 -0.047 0.000 1.004 195 Y HN -0.018 nan 8.280 nan 0.000 0.494 196 L N 0.815 121.894 121.223 -0.240 0.000 2.351 196 L HA -0.242 4.110 4.340 0.019 0.000 0.220 196 L C 1.940 178.686 176.870 -0.207 0.000 1.127 196 L CA 1.502 56.176 54.840 -0.278 0.000 0.786 196 L CB -0.646 41.231 42.059 -0.304 0.000 0.914 196 L HN 0.199 nan 8.230 nan 0.000 0.443 197 K N -0.339 119.958 120.400 -0.172 0.000 2.418 197 K HA 0.165 4.497 4.320 0.019 0.000 0.195 197 K C 1.394 177.920 176.600 -0.123 0.000 1.035 197 K CA 0.666 56.881 56.287 -0.121 0.000 1.003 197 K CB 0.481 32.931 32.500 -0.084 0.000 0.793 197 K HN 0.494 nan 8.250 nan 0.000 0.494 198 G N 1.327 110.023 108.800 -0.173 0.000 2.725 198 G HA2 -0.170 3.801 3.960 0.019 0.000 0.100 198 G HA3 -0.170 3.801 3.960 0.019 0.000 0.100 198 G C -0.920 173.875 174.900 -0.176 0.000 2.315 198 G CA -0.782 44.225 45.100 -0.156 0.000 1.153 198 G HN 0.070 nan 8.290 nan 0.000 0.325 199 K N 2.008 122.349 120.400 -0.099 0.000 2.365 199 K HA 0.078 4.409 4.320 0.019 0.000 0.268 199 K C 1.343 177.931 176.600 -0.021 0.000 1.173 199 K CA 0.659 56.919 56.287 -0.045 0.000 1.204 199 K CB 0.399 32.900 32.500 0.002 0.000 0.832 199 K HN 0.384 nan 8.250 nan 0.000 0.481 200 K N 3.051 123.441 120.400 -0.017 0.000 2.167 200 K HA -0.068 4.263 4.320 0.019 0.000 0.203 200 K C 0.815 177.547 176.600 0.220 0.000 1.052 200 K CA 0.980 57.336 56.287 0.117 0.000 0.956 200 K CB 0.237 32.770 32.500 0.055 0.000 0.735 200 K HN 0.427 nan 8.250 nan 0.000 0.451 201 K N 0.073 120.543 120.400 0.117 0.000 2.504 201 K HA -0.032 4.299 4.320 0.019 0.000 0.195 201 K C 1.787 178.447 176.600 0.101 0.000 1.036 201 K CA 0.616 56.960 56.287 0.095 0.000 0.984 201 K CB 0.132 32.664 32.500 0.054 0.000 0.788 201 K HN 0.122 nan 8.250 nan 0.000 0.488 202 A N 1.611 124.513 122.820 0.137 0.000 1.978 202 A HA -0.085 4.246 4.320 0.019 0.000 0.220 202 A C 1.228 178.876 177.584 0.108 0.000 1.170 202 A CA 0.981 53.094 52.037 0.127 0.000 0.636 202 A CB -0.261 18.833 19.000 0.157 0.000 0.810 202 A HN 0.153 nan 8.150 nan 0.000 0.448 203 L N 0.667 121.962 121.223 0.119 0.000 2.343 203 L HA 0.327 4.679 4.340 0.019 0.000 0.275 203 L C 0.095 176.984 176.870 0.032 0.000 1.056 203 L CA -0.990 53.864 54.840 0.022 0.000 0.804 203 L CB 1.150 43.137 42.059 -0.120 0.000 1.203 203 L HN 0.459 nan 8.230 nan 0.000 0.440 204 D N 1.115 121.523 120.400 0.013 0.000 2.478 204 D HA 0.150 4.801 4.640 0.019 0.000 0.269 204 D C 1.114 177.420 176.300 0.010 0.000 1.232 204 D CA -0.070 53.939 54.000 0.015 0.000 1.059 204 D CB 0.616 41.420 40.800 0.008 0.000 1.104 204 D HN 0.508 nan 8.370 nan 0.000 0.566 205 G N -0.455 108.351 108.800 0.011 0.000 2.511 205 G HA2 -0.335 3.636 3.960 0.019 0.000 0.216 205 G HA3 -0.335 3.636 3.960 0.019 0.000 0.216 205 G C 1.314 176.215 174.900 0.001 0.000 1.218 205 G CA 1.008 46.114 45.100 0.009 0.000 0.788 205 G HN 0.587 nan 8.290 nan 0.000 0.560 206 K N 0.873 121.273 120.400 -0.000 0.000 2.211 206 K HA -0.156 4.175 4.320 0.019 0.000 0.204 206 K C 2.717 179.316 176.600 -0.001 0.000 1.047 206 K CA 1.670 57.955 56.287 -0.002 0.000 0.935 206 K CB -0.128 32.370 32.500 -0.003 0.000 0.728 206 K HN 0.702 nan 8.250 nan 0.000 0.452 207 Q N -1.140 118.660 119.800 0.001 0.000 2.163 207 Q HA -0.045 4.306 4.340 0.019 0.000 0.198 207 Q C 1.508 177.508 176.000 0.000 0.000 0.954 207 Q CA 1.285 57.105 55.803 0.028 0.000 0.851 207 Q CB -0.243 28.506 28.738 0.018 0.000 0.928 207 Q HN 0.024 nan 8.270 nan 0.000 0.459 208 T N 1.718 116.243 114.554 -0.048 0.000 2.746 208 T HA -0.102 4.259 4.350 0.019 0.000 0.267 208 T C 1.947 176.597 174.700 -0.082 0.000 1.039 208 T CA 1.417 63.462 62.100 -0.092 0.000 1.142 208 T CB -0.369 68.480 68.868 -0.033 0.000 0.866 208 T HN 0.516 nan 8.240 nan 0.000 0.444 209 A N 1.721 124.514 122.820 -0.045 0.000 1.827 209 A HA 0.103 4.434 4.320 0.019 0.000 0.215 209 A C 2.678 180.219 177.584 -0.071 0.000 1.212 209 A CA 2.022 54.035 52.037 -0.039 0.000 0.624 209 A CB -1.644 17.346 19.000 -0.017 0.000 0.853 209 A HN 0.474 nan 8.150 nan 0.000 0.450 210 G N -0.085 108.685 108.800 -0.049 0.000 2.728 210 G HA2 -0.389 3.583 3.960 0.019 0.000 0.224 210 G HA3 -0.389 3.583 3.960 0.019 0.000 0.224 210 G C 1.480 176.262 174.900 -0.197 0.000 1.139 210 G CA 1.929 47.006 45.100 -0.039 0.000 0.761 210 G HN 0.753 nan 8.290 nan 0.000 0.621 211 L N 1.506 122.424 121.223 -0.509 0.000 1.990 211 L HA -0.113 4.238 4.340 0.019 0.000 0.213 211 L C 2.807 179.444 176.870 -0.388 0.000 1.072 211 L CA 3.154 57.391 54.840 -1.006 0.000 0.755 211 L CB -0.915 40.606 42.059 -0.896 0.000 0.889 211 L HN 0.483 nan 8.230 nan 0.000 0.432 212 K N -0.479 119.804 120.400 -0.195 0.000 2.026 212 K HA -0.179 4.152 4.320 0.019 0.000 0.208 212 K C 2.100 178.672 176.600 -0.046 0.000 1.048 212 K CA 2.132 58.374 56.287 -0.075 0.000 0.929 212 K CB -0.716 31.759 32.500 -0.041 0.000 0.713 212 K HN 0.431 nan 8.250 nan 0.000 0.439 213 L N 0.204 121.402 121.223 -0.043 0.000 2.189 213 L HA -0.170 4.181 4.340 0.019 0.000 0.214 213 L C 2.356 179.232 176.870 0.011 0.000 1.097 213 L CA 1.279 56.111 54.840 -0.013 0.000 0.764 213 L CB -0.376 41.684 42.059 0.000 0.000 0.900 213 L HN 0.296 nan 8.230 nan 0.000 0.436 214 F N -0.187 119.663 119.950 -0.165 0.000 2.123 214 F HA -0.095 4.443 4.527 0.018 0.000 0.289 214 F C 2.117 177.870 175.800 -0.079 0.000 1.099 214 F CA 1.070 58.990 58.000 -0.135 0.000 1.234 214 F CB -0.092 38.754 39.000 -0.257 0.000 1.034 214 F HN -0.202 nan 8.300 nan 0.000 0.479 215 L N 0.365 121.615 121.223 0.045 0.000 1.941 215 L HA -0.310 4.041 4.340 0.019 0.000 0.224 215 L C 2.239 179.062 176.870 -0.079 0.000 1.081 215 L CA 1.917 56.745 54.840 -0.020 0.000 0.784 215 L CB -1.261 40.834 42.059 0.061 0.000 0.894 215 L HN 0.117 nan 8.230 nan 0.000 0.436 216 D N 0.289 120.663 120.400 -0.044 0.000 2.200 216 D HA -0.208 4.443 4.640 0.019 0.000 0.192 216 D C 1.904 178.164 176.300 -0.066 0.000 1.008 216 D CA 1.479 55.452 54.000 -0.044 0.000 0.872 216 D CB -0.215 40.568 40.800 -0.028 0.000 0.923 216 D HN 0.351 nan 8.370 nan 0.000 0.447 217 K N -0.520 119.827 120.400 -0.088 0.000 2.458 217 K HA 0.175 4.506 4.320 0.019 0.000 0.194 217 K C 1.364 177.866 176.600 -0.163 0.000 1.024 217 K CA 0.562 56.787 56.287 -0.103 0.000 1.108 217 K CB 0.683 33.135 32.500 -0.080 0.000 0.846 217 K HN 0.214 nan 8.250 nan 0.000 0.518 218 G N 1.373 110.056 108.800 -0.195 0.000 2.257 218 G HA2 -0.412 3.559 3.960 0.019 0.000 0.267 218 G HA3 -0.412 3.559 3.960 0.019 0.000 0.267 218 G C 1.268 175.951 174.900 -0.361 0.000 0.984 218 G CA 0.426 45.385 45.100 -0.235 0.000 0.626 218 G HN 0.320 nan 8.290 nan 0.000 0.540 219 C N -0.880 118.133 119.300 -0.479 0.000 2.284 219 C HA -0.323 4.148 4.460 0.019 0.000 0.233 219 C C 2.762 177.347 174.990 -0.676 0.000 1.016 219 C CA 2.269 60.824 59.018 -0.771 0.000 1.887 219 C CB -1.498 25.289 27.740 -1.589 0.000 1.979 219 C HN 1.211 nan 8.230 nan 0.000 0.398 220 V N 0.932 120.462 119.914 -0.641 0.000 3.504 220 V HA 0.117 4.248 4.120 0.019 0.000 0.273 220 V C 1.855 177.865 176.094 -0.139 0.000 1.228 220 V CA 1.669 63.855 62.300 -0.189 0.000 1.189 220 V CB -0.834 30.946 31.823 -0.072 0.000 0.881 220 V HN 0.610 nan 8.190 nan 0.000 0.529 221 A N -0.942 121.749 122.820 -0.215 0.000 1.864 221 A HA -0.084 4.248 4.320 0.019 0.000 0.213 221 A C 2.209 179.711 177.584 -0.136 0.000 1.266 221 A CA 1.330 53.266 52.037 -0.167 0.000 0.612 221 A CB -1.112 17.756 19.000 -0.219 0.000 0.940 221 A HN 0.588 nan 8.150 nan 0.000 0.463 222 C N 0.076 119.165 119.300 -0.351 0.000 2.419 222 C HA -0.013 4.458 4.460 0.019 0.000 0.281 222 C C 0.771 175.504 174.990 -0.428 0.000 1.336 222 C CA 0.428 59.109 59.018 -0.561 0.000 1.770 222 C CB -1.362 25.681 27.740 -1.163 0.000 1.929 222 C HN 0.532 nan 8.230 nan 0.000 0.509 223 H N -0.570 118.477 119.070 -0.038 0.000 2.379 223 H HA 0.441 5.008 4.556 0.018 0.000 0.229 223 H C 0.375 175.891 175.328 0.313 0.000 1.423 223 H CA 0.290 56.425 56.048 0.145 0.000 1.375 223 H CB 0.246 30.137 29.762 0.216 0.000 1.592 223 H HN 0.445 nan 8.280 nan 0.000 0.507 224 G N -0.696 108.301 108.800 0.328 0.000 2.866 224 G HA2 0.636 4.607 3.960 0.019 0.000 0.289 224 G HA3 0.636 4.607 3.960 0.019 0.000 0.289 224 G C -0.151 174.909 174.900 0.267 0.000 1.396 224 G CA -0.505 44.812 45.100 0.363 0.000 0.848 224 G HN 0.633 nan 8.290 nan 0.000 0.515 225 G N -1.740 107.174 108.800 0.190 0.000 2.592 225 G HA2 0.216 4.187 3.960 0.019 0.000 0.684 225 G HA3 0.216 4.187 3.960 0.019 0.000 0.684 225 G C 0.658 175.717 174.900 0.264 0.000 1.291 225 G CA 0.214 45.421 45.100 0.178 0.000 0.891 225 G HN 1.863 nan 8.290 nan 0.000 0.544 226 L N 0.016 121.309 121.223 0.117 0.000 2.171 226 L HA -0.084 4.267 4.340 0.019 0.000 0.216 226 L C 1.690 178.578 176.870 0.030 0.000 1.084 226 L CA 3.213 58.062 54.840 0.015 0.000 0.771 226 L CB -0.329 41.644 42.059 -0.145 0.000 0.890 226 L HN 0.633 nan 8.230 nan 0.000 0.437 227 N N -1.001 117.767 118.700 0.113 0.000 2.238 227 N HA 0.214 4.965 4.740 0.019 0.000 0.235 227 N C -0.542 175.076 175.510 0.180 0.000 1.209 227 N CA -0.172 52.954 53.050 0.126 0.000 0.879 227 N CB 0.281 38.862 38.487 0.157 0.000 1.136 227 N HN 0.169 nan 8.380 nan 0.000 0.517 228 L N 0.392 121.781 121.223 0.278 0.000 4.054 228 L HA -0.276 4.075 4.340 0.019 0.000 0.475 228 L C 0.715 177.774 176.870 0.316 0.000 1.166 228 L CA 1.069 56.127 54.840 0.362 0.000 0.688 228 L CB -2.504 39.700 42.059 0.241 0.000 1.512 228 L HN 0.460 nan 8.230 nan 0.000 0.799 229 G N -1.374 107.583 108.800 0.261 0.000 2.331 229 G HA2 0.436 4.407 3.960 0.019 0.000 0.479 229 G HA3 0.436 4.407 3.960 0.019 0.000 0.479 229 G C 0.380 175.372 174.900 0.153 0.000 1.262 229 G CA -0.172 45.059 45.100 0.219 0.000 1.029 229 G HN 1.527 nan 8.290 nan 0.000 0.487 230 G N -2.133 106.734 108.800 0.111 0.000 2.256 230 G HA2 0.203 4.175 3.960 0.019 0.000 0.272 230 G HA3 0.203 4.175 3.960 0.019 0.000 0.272 230 G C 0.724 175.644 174.900 0.033 0.000 1.076 230 G CA 1.919 47.058 45.100 0.065 0.000 0.882 230 G HN 2.245 nan 8.290 nan 0.000 0.497 231 T N -2.675 111.870 114.554 -0.015 0.000 3.607 231 T HA 0.411 4.772 4.350 0.019 0.000 0.295 231 T C 1.206 175.895 174.700 -0.018 0.000 0.884 231 T CA 1.451 63.565 62.100 0.022 0.000 1.041 231 T CB -0.367 68.544 68.868 0.071 0.000 1.172 231 T HN 1.544 nan 8.240 nan 0.000 0.536 232 G N -0.046 108.728 108.800 -0.044 0.000 2.489 232 G HA2 0.638 4.609 3.960 0.019 0.000 0.327 232 G HA3 0.638 4.609 3.960 0.019 0.000 0.327 232 G C -1.860 172.791 174.900 -0.414 0.000 1.189 232 G CA -0.426 44.551 45.100 -0.204 0.000 0.962 232 G HN 0.274 nan 8.290 nan 0.000 0.486 233 Y N -0.720 119.297 120.300 -0.472 0.000 2.409 233 Y HA 0.668 5.229 4.550 0.018 0.000 0.343 233 Y C -0.633 174.932 175.900 -0.557 0.000 0.973 233 Y CA -0.525 57.411 58.100 -0.274 0.000 1.064 233 Y CB 2.392 40.754 38.460 -0.164 0.000 1.207 233 Y HN 0.376 nan 8.280 nan 0.000 0.452 234 F N 2.938 123.052 119.950 0.273 0.000 2.578 234 F HA 0.416 4.954 4.527 0.018 0.000 0.311 234 F C -2.268 173.640 175.800 0.179 0.000 1.094 234 F CA -2.640 55.510 58.000 0.251 0.000 0.923 234 F CB 2.143 41.419 39.000 0.459 0.000 1.230 234 F HN 0.253 nan 8.300 nan 0.000 0.450 235 P HA 0.094 nan 4.420 nan 0.000 0.249 235 P C -0.923 176.185 177.300 -0.319 0.000 1.686 235 P CA 0.557 63.579 63.100 -0.129 0.000 0.873 235 P CB -0.728 30.809 31.700 -0.272 0.000 1.828 236 F N 0.263 120.488 119.950 0.459 0.000 2.539 236 F HA 0.624 5.162 4.527 0.018 0.000 0.328 236 F C 0.723 176.609 175.800 0.143 0.000 1.148 236 F CA -0.701 57.489 58.000 0.318 0.000 0.940 236 F CB 2.570 41.804 39.000 0.390 0.000 1.194 236 F HN -0.027 nan 8.300 nan 0.000 0.438 237 G N 1.870 110.705 108.800 0.057 0.000 2.706 237 G HA2 0.546 4.517 3.960 0.019 0.000 0.297 237 G HA3 0.546 4.517 3.960 0.019 0.000 0.297 237 G C -1.600 173.124 174.900 -0.294 0.000 1.403 237 G CA -0.781 44.014 45.100 -0.507 0.000 0.954 237 G HN 0.374 nan 8.290 nan 0.000 0.500 238 V N 1.124 120.816 119.914 -0.369 0.000 2.572 238 V HA 0.434 4.566 4.120 0.019 0.000 0.291 238 V C 0.663 176.687 176.094 -0.116 0.000 1.039 238 V CA -0.031 62.054 62.300 -0.358 0.000 1.055 238 V CB 0.761 32.071 31.823 -0.855 0.000 0.969 238 V HN 0.935 nan 8.190 nan 0.000 0.482 239 V N 1.752 121.656 119.914 -0.017 0.000 3.007 239 V HA 0.745 4.876 4.120 0.019 0.000 0.311 239 V C -0.238 175.996 176.094 0.233 0.000 1.120 239 V CA -1.086 61.271 62.300 0.096 0.000 0.980 239 V CB 1.820 33.675 31.823 0.052 0.000 1.033 239 V HN 0.731 nan 8.190 nan 0.000 0.429 240 E N 2.642 123.012 120.200 0.283 0.000 2.494 240 E HA 0.152 4.513 4.350 0.019 0.000 0.262 240 E C -0.190 176.418 176.600 0.013 0.000 1.294 240 E CA 0.270 56.782 56.400 0.187 0.000 1.062 240 E CB 0.364 30.159 29.700 0.159 0.000 0.982 240 E HN 0.899 nan 8.360 nan 0.000 0.495 241 K N 1.448 121.793 120.400 -0.092 0.000 2.426 241 K HA 0.531 4.862 4.320 0.019 0.000 0.254 241 K C -2.579 173.991 176.600 -0.050 0.000 0.936 241 K CA -1.896 54.355 56.287 -0.060 0.000 0.801 241 K CB 1.639 34.093 32.500 -0.076 0.000 1.139 241 K HN 0.251 nan 8.250 nan 0.000 0.424 253 G N 3.603 112.418 108.800 0.024 0.000 2.452 253 G HA2 -0.259 3.712 3.960 0.019 0.000 0.275 253 G HA3 -0.259 3.712 3.960 0.019 0.000 0.275 253 G C 0.520 175.376 174.900 -0.073 0.000 1.131 253 G CA 0.260 45.368 45.100 0.014 0.000 1.031 253 G HN 0.606 nan 8.290 nan 0.000 0.511 254 R N -1.077 119.323 120.500 -0.167 0.000 2.303 254 R HA 0.121 4.472 4.340 0.019 0.000 0.225 254 R C 0.095 176.006 176.300 -0.648 0.000 1.114 254 R CA 0.909 56.756 56.100 -0.422 0.000 1.007 254 R CB -0.071 29.889 30.300 -0.567 0.000 0.861 254 R HN 0.424 nan 8.270 nan 0.000 0.471 255 F N -0.781 119.175 119.950 0.010 0.000 2.529 255 F HA 0.630 5.166 4.527 0.016 0.000 0.320 255 F C 0.038 175.804 175.800 -0.055 0.000 1.118 255 F CA -0.797 57.192 58.000 -0.017 0.000 0.915 255 F CB 2.276 41.282 39.000 0.011 0.000 1.161 255 F HN -0.096 nan 8.300 nan 0.000 0.445 256 A N 1.311 124.179 122.820 0.079 0.000 2.564 256 A HA 0.738 5.070 4.320 0.019 0.000 0.291 256 A C -1.360 176.164 177.584 -0.100 0.000 1.102 256 A CA -0.812 51.206 52.037 -0.032 0.000 0.660 256 A CB 0.645 19.617 19.000 -0.045 0.000 1.283 256 A HN 0.413 nan 8.150 nan 0.000 0.430 257 V N 0.435 120.249 119.914 -0.167 0.000 2.999 257 V HA 0.496 4.627 4.120 0.019 0.000 0.307 257 V C 0.813 176.832 176.094 -0.125 0.000 1.084 257 V CA 0.847 63.028 62.300 -0.198 0.000 1.155 257 V CB 1.250 32.851 31.823 -0.370 0.000 0.975 257 V HN 1.053 nan 8.190 nan 0.000 0.490 258 T N 2.664 117.194 114.554 -0.039 0.000 2.864 258 T HA 0.289 4.651 4.350 0.019 0.000 0.299 258 T C -0.810 173.986 174.700 0.159 0.000 1.166 258 T CA -0.699 61.418 62.100 0.027 0.000 1.007 258 T CB 1.535 70.410 68.868 0.011 0.000 1.219 258 T HN 0.722 nan 8.240 nan 0.000 0.506 259 N N 1.179 119.951 118.700 0.120 0.000 2.434 259 N HA 0.293 5.045 4.740 0.019 0.000 0.272 259 N C 0.436 175.952 175.510 0.010 0.000 1.040 259 N CA 0.041 53.123 53.050 0.053 0.000 0.956 259 N CB 1.600 40.120 38.487 0.055 0.000 1.108 259 N HN 0.792 nan 8.380 nan 0.000 0.481 260 T N -0.338 114.204 114.554 -0.020 0.000 3.231 260 T HA 0.301 4.663 4.350 0.019 0.000 0.292 260 T C 1.309 176.026 174.700 0.027 0.000 1.001 260 T CA -0.006 62.125 62.100 0.052 0.000 0.920 260 T CB 0.261 69.231 68.868 0.169 0.000 1.140 260 T HN 0.330 nan 8.240 nan 0.000 0.525 261 A N 3.561 126.349 122.820 -0.054 0.000 1.877 261 A HA -0.093 4.239 4.320 0.019 0.000 0.216 261 A C 2.310 179.885 177.584 -0.014 0.000 1.186 261 A CA 1.680 53.684 52.037 -0.055 0.000 0.620 261 A CB -0.591 18.360 19.000 -0.082 0.000 0.822 261 A HN 0.725 nan 8.150 nan 0.000 0.443 262 K N -0.652 119.745 120.400 -0.005 0.000 2.211 262 K HA -0.153 4.179 4.320 0.019 0.000 0.204 262 K C 0.055 176.666 176.600 0.020 0.000 1.047 262 K CA 1.527 57.818 56.287 0.007 0.000 0.935 262 K CB -0.295 32.211 32.500 0.010 0.000 0.728 262 K HN 0.332 nan 8.250 nan 0.000 0.452 263 D N 1.282 121.706 120.400 0.041 0.000 2.363 263 D HA 0.020 4.671 4.640 0.019 0.000 0.214 263 D C -0.474 175.872 176.300 0.077 0.000 1.093 263 D CA 0.078 54.123 54.000 0.074 0.000 0.837 263 D CB 0.328 41.196 40.800 0.113 0.000 0.948 263 D HN 0.252 nan 8.370 nan 0.000 0.507 264 E N -0.186 120.031 120.200 0.027 0.000 2.450 264 E HA -0.289 4.072 4.350 0.019 0.000 0.244 264 E C -0.415 176.140 176.600 -0.076 0.000 1.226 264 E CA 0.430 56.814 56.400 -0.028 0.000 0.720 264 E CB -2.130 27.537 29.700 -0.055 0.000 1.254 264 E HN 0.496 nan 8.360 nan 0.000 0.399 265 Y N 0.415 120.649 120.300 -0.110 0.000 2.404 265 Y HA 0.305 4.866 4.550 0.018 0.000 0.344 265 Y C 0.508 176.302 175.900 -0.177 0.000 0.970 265 Y CA -0.878 57.118 58.100 -0.174 0.000 1.180 265 Y CB 0.686 39.053 38.460 -0.154 0.000 1.138 265 Y HN 0.021 nan 8.280 nan 0.000 0.510 266 V N 2.773 122.611 119.914 -0.125 0.000 2.612 266 V HA 0.606 4.738 4.120 0.019 0.000 0.301 266 V C -0.961 175.110 176.094 -0.039 0.000 1.046 266 V CA -0.988 61.334 62.300 0.037 0.000 0.946 266 V CB 1.503 33.346 31.823 0.033 0.000 1.003 266 V HN 0.526 nan 8.190 nan 0.000 0.459 267 F N 1.738 121.904 119.950 0.361 0.000 2.522 267 F HA 0.660 5.196 4.527 0.016 0.000 0.324 267 F C 0.486 176.459 175.800 0.289 0.000 1.077 267 F CA -0.751 57.456 58.000 0.345 0.000 0.944 267 F CB 1.837 41.005 39.000 0.279 0.000 1.175 267 F HN 0.631 nan 8.300 nan 0.000 0.468 268 R N 1.519 122.161 120.500 0.236 0.000 2.582 268 R HA 0.676 5.028 4.340 0.019 0.000 0.271 268 R C -0.846 175.511 176.300 0.095 0.000 1.078 268 R CA -0.427 55.463 56.100 -0.350 0.000 1.127 268 R CB 0.902 30.771 30.300 -0.719 0.000 1.038 268 R HN 0.792 nan 8.270 nan 0.000 0.500 269 A N 5.956 128.841 122.820 0.108 0.000 2.260 269 A HA 0.396 4.727 4.320 0.019 0.000 0.312 269 A C -2.277 175.399 177.584 0.152 0.000 1.321 269 A CA -1.898 50.218 52.037 0.132 0.000 0.928 269 A CB 0.694 19.620 19.000 -0.124 0.000 1.158 269 A HN 0.530 nan 8.150 nan 0.000 0.542 270 P HA -0.015 nan 4.420 nan 0.000 0.266 270 P C 0.413 177.853 177.300 0.233 0.000 1.193 270 P CA 0.309 63.538 63.100 0.216 0.000 0.770 270 P CB 0.574 32.396 31.700 0.204 0.000 0.836 271 S N 2.075 117.870 115.700 0.159 0.000 2.560 271 S HA 0.068 4.549 4.470 0.019 0.000 0.284 271 S C 1.081 175.743 174.600 0.103 0.000 1.327 271 S CA -0.192 58.096 58.200 0.147 0.000 1.055 271 S CB -0.442 62.833 63.200 0.124 0.000 0.868 271 S HN 0.347 nan 8.310 nan 0.000 0.506 272 L N 3.966 125.230 121.223 0.069 0.000 2.616 272 L HA 0.222 4.573 4.340 0.019 0.000 0.229 272 L C 1.090 177.897 176.870 -0.105 0.000 1.110 272 L CA -0.069 54.745 54.840 -0.043 0.000 0.884 272 L CB -0.004 41.996 42.059 -0.097 0.000 1.115 272 L HN 0.580 nan 8.230 nan 0.000 0.481 273 R N 1.899 122.366 120.500 -0.054 0.000 2.537 273 R HA -0.067 4.284 4.340 0.019 0.000 0.281 273 R C 0.296 176.568 176.300 -0.048 0.000 0.988 273 R CA 0.149 56.212 56.100 -0.063 0.000 1.077 273 R CB -0.012 30.291 30.300 0.006 0.000 0.932 273 R HN 0.286 nan 8.270 nan 0.000 0.409 274 N N 0.083 118.740 118.700 -0.072 0.000 2.778 274 N HA -0.203 4.548 4.740 0.019 0.000 0.249 274 N C 0.971 176.465 175.510 -0.026 0.000 1.069 274 N CA 0.989 54.013 53.050 -0.043 0.000 0.831 274 N CB -0.983 37.495 38.487 -0.014 0.000 1.142 274 N HN 0.488 nan 8.380 nan 0.000 0.573 275 V N 0.632 120.518 119.914 -0.047 0.000 2.568 275 V HA -0.186 3.946 4.120 0.019 0.000 0.253 275 V C 2.353 178.529 176.094 0.138 0.000 1.072 275 V CA 2.588 64.908 62.300 0.034 0.000 1.084 275 V CB -0.464 31.318 31.823 -0.068 0.000 0.676 275 V HN 0.514 nan 8.190 nan 0.000 0.469 276 A N 0.543 123.385 122.820 0.036 0.000 2.019 276 A HA -0.118 4.213 4.320 0.019 0.000 0.219 276 A C 1.969 179.698 177.584 0.241 0.000 1.164 276 A CA 1.956 54.058 52.037 0.108 0.000 0.644 276 A CB -0.640 18.364 19.000 0.006 0.000 0.805 276 A HN 0.924 nan 8.150 nan 0.000 0.449 277 I N -3.742 116.920 120.570 0.152 0.000 3.956 277 I HA 0.165 4.346 4.170 0.019 0.000 0.333 277 I C 1.065 177.083 176.117 -0.166 0.000 1.302 277 I CA 0.959 62.338 61.300 0.132 0.000 1.122 277 I CB 0.175 38.221 38.000 0.077 0.000 1.013 277 I HN 0.149 nan 8.210 nan 0.000 0.405 278 T N -1.861 112.578 114.554 -0.191 0.000 3.293 278 T HA 0.294 4.655 4.350 0.019 0.000 0.276 278 T C 0.353 174.610 174.700 -0.738 0.000 1.003 278 T CA -0.610 61.233 62.100 -0.428 0.000 0.916 278 T CB -1.042 67.711 68.868 -0.191 0.000 1.134 278 T HN 0.409 nan 8.240 nan 0.000 0.530 279 Y N 0.694 120.617 120.300 -0.628 0.000 2.546 279 Y HA 0.474 5.035 4.550 0.018 0.000 0.351 279 Y C -2.175 173.210 175.900 -0.858 0.000 1.266 279 Y CA -2.490 54.871 58.100 -1.233 0.000 1.487 279 Y CB -0.772 37.315 38.460 -0.622 0.000 1.365 279 Y HN 0.015 nan 8.280 nan 0.000 0.642 280 P HA 0.147 nan 4.420 nan 0.000 0.277 280 P C -1.425 175.113 177.300 -1.270 0.000 1.276 280 P CA -0.177 62.079 63.100 -1.406 0.000 0.788 280 P CB 0.532 31.031 31.700 -2.000 0.000 1.114 281 Y N -1.922 118.027 120.300 -0.584 0.000 2.528 281 Y HA 0.546 5.107 4.550 0.018 0.000 0.335 281 Y C 0.247 175.748 175.900 -0.665 0.000 1.093 281 Y CA -0.235 57.460 58.100 -0.675 0.000 1.134 281 Y CB 0.692 38.617 38.460 -0.891 0.000 1.253 281 Y HN 0.271 nan 8.280 nan 0.000 0.478 282 F N 0.380 120.331 119.950 0.001 0.000 2.173 282 F HA -0.284 4.254 4.527 0.019 0.000 0.366 282 F C 1.648 177.350 175.800 -0.164 0.000 1.274 282 F CA 0.434 58.385 58.000 -0.081 0.000 1.100 282 F CB -0.254 38.635 39.000 -0.186 0.000 3.867 282 F HN 0.898 nan 8.300 nan 0.000 0.352 283 H N 0.298 119.503 119.070 0.225 0.000 2.505 283 H HA -0.224 4.342 4.556 0.016 0.000 0.295 283 H C 1.452 176.860 175.328 0.134 0.000 1.121 283 H CA 1.927 58.095 56.048 0.200 0.000 1.217 283 H CB -0.255 29.696 29.762 0.314 0.000 1.357 283 H HN 0.636 nan 8.280 nan 0.000 0.533 284 S N -1.511 113.883 115.700 -0.509 0.000 2.603 284 S HA 0.348 4.829 4.470 0.019 0.000 0.232 284 S C 1.426 175.887 174.600 -0.231 0.000 1.016 284 S CA 0.165 58.175 58.200 -0.317 0.000 0.976 284 S CB 0.362 63.301 63.200 -0.435 0.000 0.921 284 S HN 0.796 nan 8.310 nan 0.000 0.516 285 G N 1.556 110.200 108.800 -0.260 0.000 2.295 285 G HA2 -0.265 3.706 3.960 0.019 0.000 0.287 285 G HA3 -0.265 3.706 3.960 0.019 0.000 0.287 285 G C 0.589 175.237 174.900 -0.420 0.000 1.055 285 G CA 0.458 45.337 45.100 -0.367 0.000 0.922 285 G HN 1.331 nan 8.290 nan 0.000 0.503 286 V N -3.868 115.819 119.914 -0.378 0.000 3.263 286 V HA 0.407 4.539 4.120 0.019 0.000 0.248 286 V C 1.313 177.180 176.094 -0.379 0.000 1.145 286 V CA 0.588 62.642 62.300 -0.409 0.000 1.107 286 V CB 0.507 31.880 31.823 -0.750 0.000 0.797 286 V HN 0.348 nan 8.190 nan 0.000 0.467 287 V N 1.053 120.787 119.914 -0.301 0.000 2.385 287 V HA 0.229 4.360 4.120 0.019 0.000 0.269 287 V C 0.560 176.611 176.094 -0.071 0.000 1.043 287 V CA -0.061 62.216 62.300 -0.039 0.000 0.906 287 V CB 0.737 32.657 31.823 0.163 0.000 0.995 287 V HN 0.594 nan 8.190 nan 0.000 0.467 288 W N 2.148 123.513 121.300 0.108 0.000 2.576 288 W HA 0.119 4.789 4.660 0.016 0.000 0.275 288 W C 1.701 178.323 176.519 0.171 0.000 1.241 288 W CA 0.294 57.697 57.345 0.097 0.000 1.328 288 W CB 0.169 29.650 29.460 0.035 0.000 1.092 288 W HN 0.523 nan 8.180 nan 0.000 0.586 289 S N 1.560 117.468 115.700 0.347 0.000 2.499 289 S HA 0.080 4.561 4.470 0.019 0.000 0.275 289 S C 0.900 175.572 174.600 0.120 0.000 1.257 289 S CA -0.608 57.717 58.200 0.209 0.000 1.050 289 S CB 0.802 64.089 63.200 0.145 0.000 0.937 289 S HN 0.181 nan 8.310 nan 0.000 0.490 290 L N 5.867 127.101 121.223 0.018 0.000 2.191 290 L HA 0.039 4.390 4.340 0.019 0.000 0.212 290 L C 2.364 179.118 176.870 -0.193 0.000 1.103 290 L CA 1.729 56.384 54.840 -0.308 0.000 0.769 290 L CB -0.566 41.344 42.059 -0.248 0.000 0.908 290 L HN 0.731 nan 8.230 nan 0.000 0.438 291 K N -0.011 120.349 120.400 -0.068 0.000 2.001 291 K HA -0.202 4.129 4.320 0.019 0.000 0.208 291 K C 1.924 178.524 176.600 0.001 0.000 1.048 291 K CA 1.763 58.032 56.287 -0.030 0.000 0.932 291 K CB -0.240 32.259 32.500 -0.001 0.000 0.715 291 K HN 0.455 nan 8.250 nan 0.000 0.437 292 E N -0.013 120.212 120.200 0.042 0.000 2.108 292 E HA -0.245 4.117 4.350 0.019 0.000 0.203 292 E C 1.865 178.532 176.600 0.110 0.000 1.022 292 E CA 1.627 58.085 56.400 0.097 0.000 0.823 292 E CB -0.129 29.665 29.700 0.157 0.000 0.744 292 E HN 0.440 nan 8.360 nan 0.000 0.456 293 A N 0.653 123.491 122.820 0.030 0.000 1.898 293 A HA -0.122 4.209 4.320 0.019 0.000 0.216 293 A C 2.501 180.147 177.584 0.103 0.000 1.181 293 A CA 1.177 53.244 52.037 0.049 0.000 0.620 293 A CB -0.565 18.174 19.000 -0.434 0.000 0.819 293 A HN 0.133 nan 8.150 nan 0.000 0.442 294 V N 0.048 119.953 119.914 -0.014 0.000 2.324 294 V HA -0.315 3.817 4.120 0.019 0.000 0.250 294 V C 2.974 179.111 176.094 0.072 0.000 1.060 294 V CA 2.092 64.408 62.300 0.027 0.000 1.042 294 V CB -1.260 30.558 31.823 -0.008 0.000 0.650 294 V HN 0.606 nan 8.190 nan 0.000 0.450 295 A N -0.879 121.984 122.820 0.072 0.000 2.121 295 A HA -0.059 4.272 4.320 0.019 0.000 0.218 295 A C 2.219 179.857 177.584 0.091 0.000 1.154 295 A CA 1.515 53.596 52.037 0.074 0.000 0.679 295 A CB -0.335 18.705 19.000 0.066 0.000 0.795 295 A HN 0.383 nan 8.150 nan 0.000 0.458 296 V N -0.801 119.196 119.914 0.137 0.000 3.174 296 V HA 0.025 4.156 4.120 0.019 0.000 0.254 296 V C 1.909 178.065 176.094 0.103 0.000 1.120 296 V CA 0.990 63.358 62.300 0.114 0.000 1.114 296 V CB -0.187 31.732 31.823 0.161 0.000 0.756 296 V HN 0.536 nan 8.190 nan 0.000 0.467 297 M N 0.186 119.887 119.600 0.168 0.000 2.383 297 M HA 0.273 4.764 4.480 0.019 0.000 0.247 297 M C 1.149 177.585 176.300 0.226 0.000 1.117 297 M CA 0.269 55.710 55.300 0.236 0.000 0.995 297 M CB 0.450 33.194 32.600 0.239 0.000 1.480 297 M HN 0.363 nan 8.290 nan 0.000 0.485 298 G N 0.653 109.533 108.800 0.132 0.000 3.515 298 G HA2 0.240 4.211 3.960 0.019 0.000 0.288 298 G HA3 0.240 4.211 3.960 0.019 0.000 0.288 298 G C -0.256 174.671 174.900 0.045 0.000 1.012 298 G CA -0.049 45.109 45.100 0.097 0.000 1.689 298 G HN 0.209 nan 8.290 nan 0.000 0.572 299 S N 0.382 116.096 115.700 0.023 0.000 2.586 299 S HA 0.562 5.044 4.470 0.019 0.000 0.274 299 S C 1.774 176.271 174.600 -0.172 0.000 1.281 299 S CA 0.104 58.188 58.200 -0.192 0.000 1.035 299 S CB 1.151 64.014 63.200 -0.561 0.000 0.962 299 S HN 0.719 nan 8.310 nan 0.000 0.512 300 A N 3.791 126.520 122.820 -0.151 0.000 1.863 300 A HA -0.216 4.115 4.320 0.019 0.000 0.218 300 A C 1.917 179.400 177.584 -0.169 0.000 1.233 300 A CA 2.061 54.029 52.037 -0.115 0.000 0.655 300 A CB -1.219 17.729 19.000 -0.087 0.000 0.839 300 A HN 0.932 nan 8.150 nan 0.000 0.454 301 Q N -1.660 117.970 119.800 -0.283 0.000 2.490 301 Q HA -0.232 4.119 4.340 0.019 0.000 0.218 301 Q C 0.902 176.681 176.000 -0.367 0.000 0.995 301 Q CA 1.514 57.119 55.803 -0.331 0.000 0.920 301 Q CB -0.455 28.034 28.738 -0.416 0.000 0.925 301 Q HN 0.793 nan 8.270 nan 0.000 0.469 302 F N -1.250 118.587 119.950 -0.189 0.000 2.767 302 F HA 0.338 4.877 4.527 0.019 0.000 0.323 302 F C 1.223 176.938 175.800 -0.142 0.000 1.091 302 F CA -0.163 57.688 58.000 -0.248 0.000 1.192 302 F CB 0.361 39.184 39.000 -0.295 0.000 1.056 302 F HN 0.036 nan 8.300 nan 0.000 0.571 303 G N 2.176 111.012 108.800 0.061 0.000 2.353 303 G HA2 -0.265 3.706 3.960 0.019 0.000 0.294 303 G HA3 -0.265 3.706 3.960 0.019 0.000 0.294 303 G C -0.382 174.536 174.900 0.030 0.000 1.077 303 G CA 0.045 45.164 45.100 0.033 0.000 1.098 303 G HN 0.341 nan 8.290 nan 0.000 0.511 304 I N -0.276 120.315 120.570 0.035 0.000 2.611 304 I HA 0.342 4.523 4.170 0.019 0.000 0.287 304 I C -0.121 176.008 176.117 0.021 0.000 1.184 304 I CA -0.735 60.583 61.300 0.031 0.000 1.054 304 I CB 1.856 39.896 38.000 0.067 0.000 1.257 304 I HN 0.121 nan 8.210 nan 0.000 0.435 305 K N 6.939 127.344 120.400 0.009 0.000 2.164 305 K HA 0.714 5.045 4.320 0.019 0.000 0.258 305 K C -1.526 175.080 176.600 0.010 0.000 0.951 305 K CA -0.654 55.636 56.287 0.007 0.000 0.844 305 K CB 1.722 34.222 32.500 0.001 0.000 1.099 305 K HN 0.532 nan 8.250 nan 0.000 0.435 306 L N 2.849 124.080 121.223 0.013 0.000 2.381 306 L HA 0.256 4.607 4.340 0.019 0.000 0.274 306 L C -0.117 176.761 176.870 0.014 0.000 0.988 306 L CA -0.728 54.122 54.840 0.016 0.000 0.824 306 L CB 2.065 44.140 42.059 0.027 0.000 1.263 306 L HN 0.731 nan 8.230 nan 0.000 0.410 307 S N -0.019 115.688 115.700 0.011 0.000 2.562 307 S HA 0.098 4.580 4.470 0.019 0.000 0.275 307 S C 0.619 175.227 174.600 0.013 0.000 1.281 307 S CA -0.624 57.582 58.200 0.010 0.000 1.045 307 S CB 1.574 64.778 63.200 0.007 0.000 0.962 307 S HN 0.724 nan 8.310 nan 0.000 0.503 308 D N 1.374 121.782 120.400 0.012 0.000 2.280 308 D HA -0.143 4.508 4.640 0.019 0.000 0.206 308 D C 0.762 177.069 176.300 0.011 0.000 0.988 308 D CA 1.601 55.609 54.000 0.014 0.000 0.886 308 D CB 0.043 40.851 40.800 0.012 0.000 0.914 308 D HN 0.707 nan 8.370 nan 0.000 0.473 309 D N -1.418 118.987 120.400 0.009 0.000 2.388 309 D HA 0.049 4.701 4.640 0.019 0.000 0.208 309 D C 1.450 177.754 176.300 0.008 0.000 1.035 309 D CA 0.266 54.270 54.000 0.007 0.000 0.875 309 D CB 0.247 41.050 40.800 0.005 0.000 0.984 309 D HN 0.251 nan 8.370 nan 0.000 0.508 310 E N -0.341 119.865 120.200 0.010 0.000 2.158 310 E HA -0.014 4.348 4.350 0.019 0.000 0.191 310 E C 1.857 178.469 176.600 0.020 0.000 0.982 310 E CA 0.516 56.924 56.400 0.013 0.000 0.823 310 E CB 0.191 29.898 29.700 0.012 0.000 0.766 310 E HN -0.010 nan 8.360 nan 0.000 0.468 311 S N 1.077 116.788 115.700 0.020 0.000 2.354 311 S HA -0.258 4.223 4.470 0.019 0.000 0.219 311 S C 1.801 176.407 174.600 0.010 0.000 1.035 311 S CA 1.452 59.664 58.200 0.020 0.000 1.037 311 S CB -0.305 62.908 63.200 0.022 0.000 0.956 311 S HN 0.232 nan 8.310 nan 0.000 0.428 312 E N 1.108 121.311 120.200 0.005 0.000 2.239 312 E HA -0.342 4.019 4.350 0.019 0.000 0.240 312 E C 2.019 178.620 176.600 0.001 0.000 1.079 312 E CA 1.972 58.372 56.400 0.000 0.000 0.991 312 E CB -0.611 29.090 29.700 0.002 0.000 0.863 312 E HN 0.462 nan 8.360 nan 0.000 0.491 313 A N -0.143 122.682 122.820 0.008 0.000 1.883 313 A HA -0.205 4.126 4.320 0.019 0.000 0.217 313 A C 2.366 179.968 177.584 0.030 0.000 1.186 313 A CA 1.977 54.021 52.037 0.011 0.000 0.624 313 A CB -0.787 18.217 19.000 0.007 0.000 0.822 313 A HN 0.393 nan 8.150 nan 0.000 0.444 314 I N -0.269 120.327 120.570 0.043 0.000 2.142 314 I HA -0.286 3.895 4.170 0.019 0.000 0.240 314 I C 3.011 179.146 176.117 0.030 0.000 1.078 314 I CA 1.082 62.434 61.300 0.087 0.000 1.343 314 I CB -0.481 37.587 38.000 0.113 0.000 1.046 314 I HN 0.355 nan 8.210 nan 0.000 0.405 315 A N 0.871 123.677 122.820 -0.023 0.000 1.927 315 A HA -0.289 4.042 4.320 0.019 0.000 0.220 315 A C 2.502 180.027 177.584 -0.100 0.000 1.185 315 A CA 2.383 54.369 52.037 -0.084 0.000 0.639 315 A CB -0.983 17.973 19.000 -0.074 0.000 0.820 315 A HN 0.485 nan 8.150 nan 0.000 0.451 316 A N -1.598 121.189 122.820 -0.055 0.000 1.968 316 A HA 0.080 4.412 4.320 0.019 0.000 0.217 316 A C 1.975 179.515 177.584 -0.073 0.000 1.169 316 A CA 1.464 53.465 52.037 -0.059 0.000 0.638 316 A CB -0.625 18.360 19.000 -0.025 0.000 0.812 316 A HN 0.714 nan 8.150 nan 0.000 0.446 317 F N 0.953 120.784 119.950 -0.199 0.000 2.075 317 F HA -0.166 4.372 4.527 0.018 0.000 0.297 317 F C 1.888 177.461 175.800 -0.379 0.000 1.113 317 F CA 1.642 59.457 58.000 -0.307 0.000 1.218 317 F CB -0.638 38.142 39.000 -0.368 0.000 0.984 317 F HN 0.144 nan 8.300 nan 0.000 0.472 318 L N 0.326 121.164 121.223 -0.641 0.000 2.013 318 L HA -0.243 4.108 4.340 0.019 0.000 0.212 318 L C 2.827 179.388 176.870 -0.515 0.000 1.073 318 L CA 1.567 55.985 54.840 -0.704 0.000 0.753 318 L CB -1.861 39.947 42.059 -0.419 0.000 0.890 318 L HN 0.417 nan 8.230 nan 0.000 0.432 319 G N 0.210 108.817 108.800 -0.323 0.000 2.656 319 G HA2 -0.420 3.551 3.960 0.019 0.000 0.223 319 G HA3 -0.420 3.551 3.960 0.019 0.000 0.223 319 G C 1.656 176.406 174.900 -0.250 0.000 1.130 319 G CA 1.458 46.426 45.100 -0.220 0.000 0.758 319 G HN 0.565 nan 8.290 nan 0.000 0.608 320 S N 0.173 115.658 115.700 -0.359 0.000 2.507 320 S HA 0.119 4.600 4.470 0.019 0.000 0.235 320 S C 1.948 176.369 174.600 -0.299 0.000 0.988 320 S CA 0.796 58.818 58.200 -0.296 0.000 0.944 320 S CB -0.228 62.798 63.200 -0.291 0.000 0.762 320 S HN 0.357 nan 8.310 nan 0.000 0.526 321 L N 1.417 122.392 121.223 -0.414 0.000 2.612 321 L HA 0.185 4.536 4.340 0.019 0.000 0.230 321 L C 0.176 176.952 176.870 -0.156 0.000 1.140 321 L CA -0.029 54.616 54.840 -0.326 0.000 0.896 321 L CB -0.726 41.046 42.059 -0.478 0.000 1.065 321 L HN 0.169 nan 8.230 nan 0.000 0.447 322 T N 1.089 115.570 114.554 -0.122 0.000 2.723 322 T HA 0.413 4.774 4.350 0.019 0.000 0.297 322 T C 0.707 175.388 174.700 -0.033 0.000 0.925 322 T CA -0.258 61.805 62.100 -0.062 0.000 1.030 322 T CB 1.343 70.183 68.868 -0.047 0.000 0.905 322 T HN 0.351 nan 8.240 nan 0.000 0.502 323 G N 2.337 111.128 108.800 -0.014 0.000 2.557 323 G HA2 0.447 4.418 3.960 0.019 0.000 0.302 323 G HA3 0.447 4.418 3.960 0.019 0.000 0.302 323 G C -0.509 174.395 174.900 0.006 0.000 1.311 323 G CA -1.069 44.031 45.100 0.000 0.000 1.030 323 G HN 0.636 nan 8.290 nan 0.000 0.509 324 K N 1.647 122.053 120.400 0.010 0.000 2.402 324 K HA 0.106 4.437 4.320 0.019 0.000 0.285 324 K C -0.368 176.240 176.600 0.014 0.000 1.054 324 K CA -0.230 56.064 56.287 0.012 0.000 1.001 324 K CB 0.682 33.190 32.500 0.012 0.000 0.946 324 K HN 0.279 nan 8.250 nan 0.000 0.473 325 Q N 3.475 123.285 119.800 0.017 0.000 2.311 325 Q HA 0.114 4.465 4.340 0.019 0.000 0.272 325 Q C -1.900 174.112 176.000 0.020 0.000 1.012 325 Q CA -1.534 54.281 55.803 0.020 0.000 0.891 325 Q CB -0.058 28.698 28.738 0.030 0.000 1.201 325 Q HN 0.482 nan 8.270 nan 0.000 0.391 326 P HA 0.073 nan 4.420 nan 0.000 0.272 326 P C -0.465 176.857 177.300 0.035 0.000 1.223 326 P CA -0.186 62.919 63.100 0.008 0.000 0.784 326 P CB 0.810 32.492 31.700 -0.029 0.000 0.923 327 K N 2.235 122.657 120.400 0.036 0.000 2.268 327 K HA 0.332 4.663 4.320 0.019 0.000 0.276 327 K C -1.344 175.293 176.600 0.061 0.000 1.080 327 K CA -0.570 55.745 56.287 0.045 0.000 0.910 327 K CB 0.415 32.934 32.500 0.032 0.000 1.163 327 K HN 0.211 nan 8.250 nan 0.000 0.465 328 V N 5.149 125.110 119.914 0.078 0.000 2.409 328 V HA 0.198 4.329 4.120 0.019 0.000 0.291 328 V C -0.116 175.992 176.094 0.023 0.000 1.020 328 V CA -0.998 61.353 62.300 0.085 0.000 0.848 328 V CB 1.764 33.682 31.823 0.158 0.000 0.990 328 V HN 0.457 nan 8.190 nan 0.000 0.430 329 V N 5.476 125.384 119.914 -0.010 0.000 2.508 329 V HA 0.137 4.268 4.120 0.019 0.000 0.281 329 V C -0.043 175.987 176.094 -0.108 0.000 1.041 329 V CA -0.350 61.933 62.300 -0.028 0.000 1.016 329 V CB 0.460 32.269 31.823 -0.022 0.000 0.984 329 V HN 0.752 nan 8.190 nan 0.000 0.478 330 Y N 8.499 128.673 120.300 -0.210 0.000 2.721 330 Y HA 0.122 4.683 4.550 0.018 0.000 0.329 330 Y C -1.493 174.209 175.900 -0.329 0.000 1.211 330 Y CA -1.143 56.738 58.100 -0.364 0.000 1.512 330 Y CB 0.691 39.003 38.460 -0.246 0.000 1.249 330 Y HN 0.494 nan 8.280 nan 0.000 0.549 331 P HA 0.139 nan 4.420 nan 0.000 0.275 331 P C -0.696 176.600 177.300 -0.007 0.000 1.228 331 P CA 0.041 63.016 63.100 -0.209 0.000 0.786 331 P CB 0.982 32.508 31.700 -0.290 0.000 0.927 332 I N 3.375 123.931 120.570 -0.022 0.000 2.260 332 I HA 0.165 4.346 4.170 0.019 0.000 0.297 332 I C 0.803 176.893 176.117 -0.044 0.000 1.143 332 I CA -0.109 61.183 61.300 -0.014 0.000 1.271 332 I CB -0.275 37.708 38.000 -0.029 0.000 1.461 332 I HN 0.150 nan 8.210 nan 0.000 0.530 333 M N 7.863 127.456 119.600 -0.011 0.000 2.216 333 M HA 0.345 4.836 4.480 0.019 0.000 0.356 333 M C -2.080 174.165 176.300 -0.091 0.000 1.205 333 M CA -1.583 53.692 55.300 -0.040 0.000 1.122 333 M CB 0.591 33.235 32.600 0.073 0.000 1.571 333 M HN 0.234 nan 8.290 nan 0.000 0.464 334 P HA 0.320 nan 4.420 nan 0.000 0.277 334 P C -1.083 176.170 177.300 -0.077 0.000 1.240 334 P CA -0.562 62.431 63.100 -0.178 0.000 0.798 334 P CB 0.611 32.127 31.700 -0.306 0.000 0.979 335 A N 2.542 125.338 122.820 -0.039 0.000 2.498 335 A HA 0.240 4.571 4.320 0.019 0.000 0.239 335 A C 0.757 178.355 177.584 0.023 0.000 1.068 335 A CA 0.037 52.075 52.037 0.001 0.000 0.766 335 A CB -0.612 18.389 19.000 0.002 0.000 1.003 335 A HN 0.561 nan 8.150 nan 0.000 0.497 336 S N 0.260 115.988 115.700 0.047 0.000 2.572 336 S HA 0.395 4.876 4.470 0.019 0.000 0.267 336 S C 0.955 175.585 174.600 0.050 0.000 1.361 336 S CA 0.428 58.667 58.200 0.064 0.000 1.009 336 S CB 0.364 63.610 63.200 0.076 0.000 0.888 336 S HN 1.172 nan 8.310 nan 0.000 0.553 337 T N -1.871 112.715 114.554 0.053 0.000 2.773 337 T HA 0.410 4.771 4.350 0.019 0.000 0.278 337 T C 0.110 174.834 174.700 0.040 0.000 1.011 337 T CA -0.820 61.304 62.100 0.040 0.000 1.014 337 T CB 0.698 69.589 68.868 0.039 0.000 1.293 337 T HN 0.289 nan 8.240 nan 0.000 0.554 338 D N 0.201 120.620 120.400 0.031 0.000 2.264 338 D HA 0.069 4.720 4.640 0.019 0.000 0.208 338 D C 2.079 178.396 176.300 0.027 0.000 0.966 338 D CA 1.259 55.275 54.000 0.027 0.000 0.864 338 D CB -0.430 40.382 40.800 0.019 0.000 0.933 338 D HN 0.695 nan 8.370 nan 0.000 0.499 339 A N 0.223 123.061 122.820 0.029 0.000 2.067 339 A HA -0.006 4.325 4.320 0.019 0.000 0.217 339 A C 1.216 178.821 177.584 0.035 0.000 1.156 339 A CA 0.449 52.502 52.037 0.027 0.000 0.683 339 A CB -0.325 18.690 19.000 0.024 0.000 0.808 339 A HN 0.084 nan 8.150 nan 0.000 0.455 340 T N 3.178 117.763 114.554 0.051 0.000 2.853 340 T HA 0.351 4.712 4.350 0.019 0.000 0.298 340 T C -2.328 172.420 174.700 0.081 0.000 0.978 340 T CA -0.591 61.552 62.100 0.072 0.000 1.152 340 T CB 0.536 69.459 68.868 0.092 0.000 0.914 340 T HN 0.167 nan 8.240 nan 0.000 0.539 341 P HA 0.122 nan 4.420 nan 0.000 0.267 341 P C 0.301 177.664 177.300 0.105 0.000 1.201 341 P CA -0.169 62.974 63.100 0.072 0.000 0.775 341 P CB 0.590 32.327 31.700 0.062 0.000 0.854 342 R N 2.395 122.896 120.500 0.001 0.000 2.596 342 R HA 0.425 4.776 4.340 0.019 0.000 0.267 342 R C -2.181 173.920 176.300 -0.331 0.000 1.026 342 R CA -1.912 54.136 56.100 -0.086 0.000 1.087 342 R CB -0.340 29.926 30.300 -0.057 0.000 1.132 342 R HN 0.349 nan 8.270 nan 0.000 0.531 343 P HA -0.064 nan 4.420 nan 0.000 0.263 343 P C -0.767 176.370 177.300 -0.271 0.000 1.175 343 P CA 0.493 63.239 63.100 -0.590 0.000 0.761 343 P CB 0.446 31.939 31.700 -0.345 0.000 0.794 344 R N 5.079 125.453 120.500 -0.211 0.000 2.287 344 R HA 0.295 4.647 4.340 0.019 0.000 0.316 344 R C 0.020 176.272 176.300 -0.081 0.000 1.050 344 R CA -0.423 55.608 56.100 -0.114 0.000 0.983 344 R CB -0.428 29.822 30.300 -0.082 0.000 1.140 344 R HN 0.508 nan 8.270 nan 0.000 0.528 345 L N 0.000 121.181 121.223 -0.070 0.000 2.949 345 L HA 0.000 4.351 4.340 0.019 0.000 0.249 345 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 345 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502