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 1ts3_1_B DATA FIRST_RESID 201 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRAQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 201 S HA 0.000 nan 4.470 nan 0.000 0.327 201 S C 0.000 174.631 174.600 0.052 0.000 1.055 201 S CA 0.000 58.227 58.200 0.044 0.000 1.107 201 S CB 0.000 63.221 63.200 0.036 0.000 0.593 202 T N 1.382 115.971 114.554 0.058 0.000 2.948 202 T HA 0.710 5.060 4.350 0.000 0.000 0.285 202 T C 0.089 174.820 174.700 0.052 0.000 1.019 202 T CA -0.842 61.297 62.100 0.066 0.000 1.013 202 T CB 0.841 69.761 68.868 0.087 0.000 1.117 202 T HN 0.782 nan 8.240 nan 0.000 0.533 203 N N -0.091 118.639 118.700 0.049 0.000 2.413 203 N HA 0.260 5.001 4.740 0.000 0.000 0.266 203 N C 0.054 175.581 175.510 0.029 0.000 1.238 203 N CA -0.621 52.450 53.050 0.036 0.000 0.972 203 N CB 0.102 38.608 38.487 0.032 0.000 1.210 203 N HN 0.501 nan 8.380 nan 0.000 0.547 204 D N -1.103 119.310 120.400 0.020 0.000 2.218 204 D HA -0.154 4.486 4.640 0.000 0.000 0.204 204 D C 1.221 177.523 176.300 0.004 0.000 0.976 204 D CA 0.984 54.993 54.000 0.014 0.000 0.853 204 D CB -0.366 40.440 40.800 0.011 0.000 0.939 204 D HN 0.729 nan 8.370 nan 0.000 0.481 205 N N 0.345 119.044 118.700 -0.000 0.000 2.106 205 N HA -0.132 4.608 4.740 0.000 0.000 0.188 205 N C 1.539 177.021 175.510 -0.046 0.000 1.029 205 N CA 0.906 53.946 53.050 -0.017 0.000 0.848 205 N CB -0.089 38.394 38.487 -0.007 0.000 1.007 205 N HN -0.033 nan 8.380 nan 0.000 0.423 206 I N 0.957 121.509 120.570 -0.030 0.000 2.286 206 I HA -0.183 3.987 4.170 0.000 0.000 0.248 206 I C 1.957 178.036 176.117 -0.062 0.000 1.115 206 I CA 1.201 62.462 61.300 -0.065 0.000 1.392 206 I CB -0.965 37.070 38.000 0.059 0.000 1.065 206 I HN 0.296 nan 8.210 nan 0.000 0.418 207 K N 0.455 120.856 120.400 0.003 0.000 2.097 207 K HA -0.167 4.153 4.320 0.000 0.000 0.205 207 K C 1.691 178.304 176.600 0.023 0.000 1.050 207 K CA 1.249 57.555 56.287 0.032 0.000 0.938 207 K CB -0.098 32.425 32.500 0.039 0.000 0.718 207 K HN 0.296 nan 8.250 nan 0.000 0.442 208 D N 1.155 121.554 120.400 -0.002 0.000 2.117 208 D HA -0.134 4.506 4.640 0.000 0.000 0.197 208 D C 1.967 178.282 176.300 0.025 0.000 0.987 208 D CA 1.028 55.034 54.000 0.011 0.000 0.829 208 D CB -0.108 40.681 40.800 -0.018 0.000 0.961 208 D HN 0.147 nan 8.370 nan 0.000 0.460 209 L N 0.266 121.442 121.223 -0.079 0.000 2.093 209 L HA -0.149 4.191 4.340 0.000 0.000 0.208 209 L C 2.458 179.384 176.870 0.094 0.000 1.085 209 L CA 0.366 55.147 54.840 -0.098 0.000 0.755 209 L CB -0.346 41.316 42.059 -0.662 0.000 0.904 209 L HN 0.069 nan 8.230 nan 0.000 0.435 210 L N 0.010 121.267 121.223 0.056 0.000 2.046 210 L HA -0.216 4.124 4.340 0.000 0.000 0.208 210 L C 2.013 179.027 176.870 0.239 0.000 1.077 210 L CA 1.907 56.917 54.840 0.283 0.000 0.747 210 L CB -0.651 41.551 42.059 0.238 0.000 0.896 210 L HN 0.151 nan 8.230 nan 0.000 0.432 211 D N -1.225 119.276 120.400 0.168 0.000 2.117 211 D HA -0.255 4.385 4.640 0.000 0.000 0.197 211 D C 1.844 178.235 176.300 0.152 0.000 0.987 211 D CA 1.293 55.377 54.000 0.140 0.000 0.829 211 D CB -0.366 40.506 40.800 0.119 0.000 0.961 211 D HN 0.580 nan 8.370 nan 0.000 0.460 212 W N 0.340 121.621 121.300 -0.033 0.000 2.378 212 W HA -0.236 4.424 4.660 0.000 0.000 0.313 212 W C 1.274 177.696 176.519 -0.161 0.000 1.197 212 W CA 0.926 58.177 57.345 -0.156 0.000 1.304 212 W CB -0.402 28.876 29.460 -0.304 0.000 1.148 212 W HN 0.026 nan 8.180 nan 0.000 0.494 213 Y N 1.099 121.550 120.300 0.250 0.000 2.546 213 Y HA -0.097 4.454 4.550 0.000 0.000 0.287 213 Y C 2.679 178.637 175.900 0.097 0.000 1.158 213 Y CA 1.470 59.678 58.100 0.180 0.000 1.307 213 Y CB -0.583 38.127 38.460 0.418 0.000 1.036 213 Y HN -0.058 nan 8.280 nan 0.000 0.532 214 S N -1.953 113.860 115.700 0.188 0.000 2.540 214 S HA 0.011 4.481 4.470 0.000 0.000 0.218 214 S C 1.311 175.918 174.600 0.012 0.000 0.977 214 S CA 0.181 58.453 58.200 0.120 0.000 0.918 214 S CB -0.428 62.856 63.200 0.140 0.000 0.806 214 S HN 0.254 nan 8.310 nan 0.000 0.496 215 S N 0.941 116.589 115.700 -0.086 0.000 2.679 215 S HA 0.561 5.031 4.470 0.000 0.000 0.233 215 S C 1.178 175.660 174.600 -0.195 0.000 0.951 215 S CA -0.044 58.072 58.200 -0.141 0.000 0.973 215 S CB -0.954 62.141 63.200 -0.176 0.000 0.778 215 S HN 1.341 nan 8.310 nan 0.000 0.477 216 G N 1.121 109.814 108.800 -0.178 0.000 2.750 216 G HA2 0.006 3.966 3.960 0.000 0.000 0.228 216 G HA3 0.006 3.966 3.960 0.000 0.000 0.228 216 G C -0.297 174.387 174.900 -0.360 0.000 1.367 216 G CA -0.337 44.644 45.100 -0.198 0.000 0.871 216 G HN 1.778 nan 8.290 nan 0.000 0.560 217 S N -1.007 114.500 115.700 -0.323 0.000 2.656 217 S HA 0.722 5.192 4.470 0.000 0.000 0.273 217 S C -1.809 172.652 174.600 -0.232 0.000 1.168 217 S CA -0.488 57.449 58.200 -0.438 0.000 0.817 217 S CB 2.582 65.374 63.200 -0.679 0.000 1.146 217 S HN 0.835 nan 8.310 nan 0.000 0.475 218 D N 1.281 121.579 120.400 -0.171 0.000 2.217 218 D HA 0.654 5.295 4.640 0.000 0.000 0.243 218 D C -0.967 175.269 176.300 -0.107 0.000 1.054 218 D CA -0.003 53.922 54.000 -0.126 0.000 0.838 218 D CB 1.816 42.633 40.800 0.027 0.000 1.162 218 D HN 0.550 nan 8.370 nan 0.000 0.472 219 T N 2.007 116.360 114.554 -0.335 0.000 2.840 219 T HA 0.556 4.906 4.350 0.000 0.000 0.287 219 T C -0.728 173.636 174.700 -0.560 0.000 0.991 219 T CA -0.494 61.453 62.100 -0.255 0.000 0.964 219 T CB 0.381 69.137 68.868 -0.187 0.000 0.954 219 T HN 0.097 nan 8.240 nan 0.000 0.438 220 F N 1.789 121.713 119.950 -0.043 0.000 2.569 220 F HA 0.558 5.085 4.527 0.000 0.000 0.312 220 F C 0.613 176.391 175.800 -0.036 0.000 1.109 220 F CA -0.893 57.075 58.000 -0.053 0.000 0.919 220 F CB 2.258 41.211 39.000 -0.078 0.000 1.211 220 F HN 0.506 nan 8.300 nan 0.000 0.446 221 T N -1.153 113.475 114.554 0.123 0.000 2.855 221 T HA 0.432 4.782 4.350 0.000 0.000 0.281 221 T C -0.177 174.555 174.700 0.054 0.000 1.007 221 T CA -0.818 61.319 62.100 0.063 0.000 1.009 221 T CB 1.384 70.266 68.868 0.023 0.000 0.983 221 T HN 0.640 nan 8.240 nan 0.000 0.455 222 N N 0.520 119.233 118.700 0.021 0.000 2.754 222 N HA -0.155 4.585 4.740 0.000 0.000 0.248 222 N C -0.276 175.232 175.510 -0.003 0.000 1.093 222 N CA 0.884 53.936 53.050 0.003 0.000 0.699 222 N CB -1.304 37.188 38.487 0.008 0.000 1.016 222 N HN 0.693 nan 8.380 nan 0.000 0.552 223 S N 0.117 115.810 115.700 -0.011 0.000 2.624 223 S HA 0.244 4.715 4.470 0.000 0.000 0.263 223 S C 0.368 174.934 174.600 -0.058 0.000 1.287 223 S CA -0.491 57.688 58.200 -0.035 0.000 0.990 223 S CB 1.647 64.814 63.200 -0.055 0.000 0.950 223 S HN 0.305 nan 8.310 nan 0.000 0.561 224 E N 0.732 120.898 120.200 -0.056 0.000 2.210 224 E HA 0.399 4.749 4.350 0.000 0.000 0.266 224 E C -1.418 175.153 176.600 -0.048 0.000 0.883 224 E CA -0.705 55.666 56.400 -0.049 0.000 0.761 224 E CB 1.168 30.850 29.700 -0.030 0.000 1.156 224 E HN 0.327 nan 8.360 nan 0.000 0.412 225 V N 6.511 126.400 119.914 -0.043 0.000 2.479 225 V HA 0.000 4.120 4.120 0.000 0.000 0.281 225 V C 1.233 177.325 176.094 -0.003 0.000 1.031 225 V CA 0.360 62.649 62.300 -0.019 0.000 1.038 225 V CB 0.681 32.511 31.823 0.012 0.000 0.981 225 V HN 0.823 nan 8.190 nan 0.000 0.478 226 L N 2.404 123.625 121.223 -0.004 0.000 2.286 226 L HA 0.349 4.689 4.340 0.000 0.000 0.203 226 L C 0.504 177.379 176.870 0.009 0.000 1.068 226 L CA 0.757 55.596 54.840 -0.001 0.000 0.811 226 L CB 0.250 42.302 42.059 -0.011 0.000 0.989 226 L HN 0.682 nan 8.230 nan 0.000 0.467 227 D N -1.224 119.186 120.400 0.016 0.000 2.655 227 D HA 0.262 4.902 4.640 0.000 0.000 0.229 227 D C -1.471 174.851 176.300 0.036 0.000 1.229 227 D CA -0.449 53.565 54.000 0.023 0.000 0.807 227 D CB 1.562 42.373 40.800 0.018 0.000 1.514 227 D HN -0.218 nan 8.370 nan 0.000 0.444 228 N N 1.401 120.121 118.700 0.034 0.000 2.577 228 N HA 0.372 5.112 4.740 0.000 0.000 0.275 228 N C -1.450 174.075 175.510 0.025 0.000 1.091 228 N CA -0.346 52.725 53.050 0.036 0.000 0.843 228 N CB 1.152 39.660 38.487 0.035 0.000 1.295 228 N HN 0.379 nan 8.380 nan 0.000 0.530 229 S N 1.903 117.624 115.700 0.035 0.000 2.786 229 S HA 0.578 5.048 4.470 0.000 0.000 0.307 229 S C -0.190 174.427 174.600 0.029 0.000 1.121 229 S CA -0.842 57.374 58.200 0.027 0.000 0.975 229 S CB 0.997 64.214 63.200 0.029 0.000 1.220 229 S HN 0.359 nan 8.310 nan 0.000 0.550 230 L N 1.696 122.932 121.223 0.023 0.000 2.513 230 L HA 0.483 4.823 4.340 0.000 0.000 0.272 230 L C 1.326 178.226 176.870 0.049 0.000 1.187 230 L CA 1.986 56.840 54.840 0.023 0.000 0.895 230 L CB -0.490 41.577 42.059 0.013 0.000 1.147 230 L HN 1.265 nan 8.230 nan 0.000 0.483 231 G N 2.632 111.474 108.800 0.071 0.000 2.168 231 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 231 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 231 G C 0.176 175.193 174.900 0.194 0.000 0.977 231 G CA 0.583 45.757 45.100 0.122 0.000 0.659 231 G HN 1.426 nan 8.290 nan 0.000 0.533 232 S N -1.652 114.176 115.700 0.212 0.000 2.611 232 S HA 0.843 5.313 4.470 0.000 0.000 0.268 232 S C -0.965 173.778 174.600 0.239 0.000 1.156 232 S CA -0.510 57.849 58.200 0.266 0.000 0.817 232 S CB 2.067 65.347 63.200 0.134 0.000 1.122 232 S HN 0.736 nan 8.310 nan 0.000 0.466 233 M N 1.139 120.893 119.600 0.256 0.000 2.421 233 M HA 0.496 4.976 4.480 0.000 0.000 0.287 233 M C -0.942 175.422 176.300 0.107 0.000 1.183 233 M CA -0.428 54.977 55.300 0.174 0.000 0.916 233 M CB 2.943 35.678 32.600 0.226 0.000 1.701 233 M HN 0.833 nan 8.290 nan 0.000 0.470 234 R N 2.788 123.320 120.500 0.054 0.000 2.343 234 R HA 0.802 5.142 4.340 0.000 0.000 0.320 234 R C -1.842 174.455 176.300 -0.004 0.000 0.956 234 R CA -0.283 55.823 56.100 0.011 0.000 0.836 234 R CB 1.003 31.303 30.300 0.001 0.000 1.151 234 R HN 0.751 nan 8.270 nan 0.000 0.450 235 I N 3.356 123.906 120.570 -0.034 0.000 2.608 235 I HA 0.319 4.489 4.170 0.000 0.000 0.295 235 I C -0.618 175.447 176.117 -0.087 0.000 1.049 235 I CA -0.933 60.334 61.300 -0.055 0.000 1.063 235 I CB 2.360 40.325 38.000 -0.059 0.000 1.248 235 I HN 0.474 nan 8.210 nan 0.000 0.424 236 K N 5.269 125.623 120.400 -0.078 0.000 2.265 236 K HA 0.380 4.700 4.320 0.000 0.000 0.267 236 K C -0.725 175.816 176.600 -0.098 0.000 0.994 236 K CA -0.597 55.641 56.287 -0.082 0.000 0.860 236 K CB 0.732 33.201 32.500 -0.051 0.000 1.099 236 K HN 0.488 nan 8.250 nan 0.000 0.448 237 N N 1.453 120.066 118.700 -0.144 0.000 2.493 237 N HA 0.002 4.742 4.740 0.000 0.000 0.275 237 N C 0.987 176.475 175.510 -0.036 0.000 1.186 237 N CA -0.021 52.944 53.050 -0.143 0.000 0.978 237 N CB 1.472 39.720 38.487 -0.399 0.000 1.184 237 N HN 0.707 nan 8.380 nan 0.000 0.487 238 T N -2.652 111.917 114.554 0.024 0.000 2.929 238 T HA -0.181 4.169 4.350 0.000 0.000 0.271 238 T C 0.844 175.566 174.700 0.036 0.000 1.085 238 T CA 1.152 63.271 62.100 0.031 0.000 1.125 238 T CB -0.215 68.678 68.868 0.042 0.000 0.874 238 T HN 0.590 nan 8.240 nan 0.000 0.494 239 D N 0.735 121.172 120.400 0.062 0.000 2.349 239 D HA 0.236 4.876 4.640 0.000 0.000 0.224 239 D C 1.693 178.002 176.300 0.014 0.000 1.029 239 D CA 0.663 54.693 54.000 0.051 0.000 0.879 239 D CB -0.655 40.204 40.800 0.098 0.000 0.906 239 D HN 0.602 nan 8.370 nan 0.000 0.528 240 G N -0.052 108.747 108.800 -0.000 0.000 2.232 240 G HA2 -0.265 3.695 3.960 0.000 0.000 0.226 240 G HA3 -0.265 3.695 3.960 0.000 0.000 0.226 240 G C 0.467 175.356 174.900 -0.018 0.000 0.996 240 G CA 0.267 45.359 45.100 -0.012 0.000 0.626 240 G HN 0.803 nan 8.290 nan 0.000 0.509 241 S N 0.760 116.453 115.700 -0.012 0.000 2.600 241 S HA 0.721 5.191 4.470 0.000 0.000 0.265 241 S C 0.250 174.819 174.600 -0.051 0.000 1.325 241 S CA -0.385 57.821 58.200 0.010 0.000 1.002 241 S CB 1.512 64.806 63.200 0.156 0.000 0.921 241 S HN 0.513 nan 8.310 nan 0.000 0.554 242 I N 1.299 121.831 120.570 -0.064 0.000 2.441 242 I HA 0.413 4.583 4.170 0.000 0.000 0.295 242 I C -0.111 175.935 176.117 -0.118 0.000 0.994 242 I CA -0.492 60.743 61.300 -0.108 0.000 1.144 242 I CB 1.589 39.514 38.000 -0.125 0.000 1.314 242 I HN 0.665 nan 8.210 nan 0.000 0.445 243 S N 6.442 122.058 115.700 -0.140 0.000 2.498 243 S HA 0.607 5.077 4.470 0.000 0.000 0.317 243 S C -0.309 174.217 174.600 -0.123 0.000 1.090 243 S CA -0.535 57.578 58.200 -0.144 0.000 1.089 243 S CB 1.227 64.314 63.200 -0.188 0.000 0.997 243 S HN 0.331 nan 8.310 nan 0.000 0.470 244 L N 5.067 126.192 121.223 -0.163 0.000 2.277 244 L HA 0.551 4.891 4.340 0.000 0.000 0.284 244 L C -0.781 176.075 176.870 -0.023 0.000 1.028 244 L CA -0.266 54.529 54.840 -0.076 0.000 0.835 244 L CB 0.536 42.547 42.059 -0.081 0.000 1.215 244 L HN 0.498 nan 8.230 nan 0.000 0.425 245 I N 4.870 125.440 120.570 0.001 0.000 2.404 245 I HA 0.412 4.582 4.170 0.000 0.000 0.293 245 I C 0.153 176.162 176.117 -0.181 0.000 0.992 245 I CA -0.774 60.468 61.300 -0.098 0.000 1.149 245 I CB 2.006 39.951 38.000 -0.091 0.000 1.315 245 I HN 0.495 nan 8.210 nan 0.000 0.446 246 I N 1.779 122.166 120.570 -0.304 0.000 2.499 246 I HA 0.515 4.685 4.170 0.000 0.000 0.296 246 I C -1.336 174.417 176.117 -0.607 0.000 0.992 246 I CA -0.187 60.958 61.300 -0.258 0.000 1.297 246 I CB 1.154 39.079 38.000 -0.124 0.000 1.410 246 I HN 0.318 nan 8.210 nan 0.000 0.507 247 F N 4.801 124.736 119.950 -0.024 0.000 2.676 247 F HA 0.427 4.954 4.527 0.000 0.000 0.371 247 F C -1.944 173.852 175.800 -0.007 0.000 1.141 247 F CA -1.510 56.459 58.000 -0.053 0.000 1.133 247 F CB 1.252 40.154 39.000 -0.164 0.000 1.376 247 F HN 0.386 nan 8.300 nan 0.000 0.491 248 P HA -0.016 nan 4.420 nan 0.000 0.241 248 P C 0.420 177.805 177.300 0.141 0.000 1.191 248 P CA 0.573 63.746 63.100 0.122 0.000 0.771 248 P CB 0.452 32.220 31.700 0.114 0.000 0.929 249 S N 0.959 116.780 115.700 0.202 0.000 2.480 249 S HA 0.328 4.798 4.470 0.000 0.000 0.286 249 S C -1.561 173.069 174.600 0.050 0.000 1.180 249 S CA -1.879 56.428 58.200 0.179 0.000 1.075 249 S CB 0.650 64.071 63.200 0.369 0.000 0.996 249 S HN -0.066 nan 8.310 nan 0.000 0.487 250 P HA -0.007 nan 4.420 nan 0.000 0.229 250 P C 0.263 177.408 177.300 -0.259 0.000 1.160 250 P CA 0.782 63.717 63.100 -0.276 0.000 0.777 250 P CB -0.050 31.376 31.700 -0.456 0.000 0.814 251 Y N -1.892 118.498 120.300 0.151 0.000 2.523 251 Y HA 0.078 4.628 4.550 0.000 0.000 0.279 251 Y C 1.106 177.154 175.900 0.246 0.000 1.139 251 Y CA 0.180 58.378 58.100 0.164 0.000 1.296 251 Y CB -0.438 38.116 38.460 0.157 0.000 1.045 251 Y HN -0.076 nan 8.280 nan 0.000 0.538 252 Y N 0.529 120.956 120.300 0.211 0.000 2.592 252 Y HA 0.513 5.063 4.550 0.000 0.000 0.354 252 Y C -0.720 175.246 175.900 0.110 0.000 1.063 252 Y CA -2.089 56.118 58.100 0.178 0.000 1.205 252 Y CB 0.638 39.260 38.460 0.269 0.000 1.106 252 Y HN -0.202 nan 8.280 nan 0.000 0.649 253 S N 6.660 122.390 115.700 0.050 0.000 2.528 253 S HA 0.564 5.034 4.470 0.000 0.000 0.303 253 S C -2.719 171.751 174.600 -0.218 0.000 1.123 253 S CA -1.366 56.751 58.200 -0.137 0.000 1.138 253 S CB 0.040 63.206 63.200 -0.058 0.000 0.984 253 S HN 0.451 nan 8.310 nan 0.000 0.474 254 P HA 0.137 nan 4.420 nan 0.000 0.262 254 P C -0.273 176.872 177.300 -0.259 0.000 1.182 254 P CA 0.049 62.935 63.100 -0.356 0.000 0.761 254 P CB 0.668 32.048 31.700 -0.532 0.000 0.795 255 A N 3.267 125.879 122.820 -0.346 0.000 2.500 255 A HA 0.260 4.580 4.320 0.000 0.000 0.267 255 A C 0.054 177.495 177.584 -0.238 0.000 1.290 255 A CA -0.356 51.529 52.037 -0.253 0.000 0.928 255 A CB -0.695 18.169 19.000 -0.226 0.000 1.066 255 A HN 0.416 nan 8.150 nan 0.000 0.516 256 F N 1.801 121.714 119.950 -0.062 0.000 2.572 256 F HA 0.296 4.823 4.527 0.000 0.000 0.370 256 F C 1.515 177.296 175.800 -0.031 0.000 1.103 256 F CA 0.779 58.757 58.000 -0.037 0.000 1.286 256 F CB 0.613 39.593 39.000 -0.033 0.000 1.105 256 F HN 0.202 nan 8.300 nan 0.000 0.583 257 T N 0.229 114.880 114.554 0.163 0.000 2.944 257 T HA 0.292 4.643 4.350 0.000 0.000 0.284 257 T C -0.236 174.514 174.700 0.083 0.000 1.010 257 T CA -1.322 60.831 62.100 0.088 0.000 1.025 257 T CB 1.256 70.154 68.868 0.050 0.000 1.079 257 T HN 0.597 nan 8.240 nan 0.000 0.516 258 K N 0.252 120.683 120.400 0.051 0.000 2.511 258 K HA 0.189 4.509 4.320 0.000 0.000 0.277 258 K C 1.441 178.060 176.600 0.031 0.000 1.025 258 K CA 1.473 57.780 56.287 0.034 0.000 1.112 258 K CB -0.724 31.790 32.500 0.023 0.000 0.859 258 K HN 1.108 nan 8.250 nan 0.000 0.485 259 G N 2.982 111.795 108.800 0.021 0.000 2.258 259 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 259 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 259 G C -0.207 174.704 174.900 0.019 0.000 1.006 259 G CA 0.147 45.257 45.100 0.017 0.000 0.620 259 G HN 0.684 nan 8.290 nan 0.000 0.511 260 E N 1.255 121.477 120.200 0.037 0.000 2.390 260 E HA 0.431 4.781 4.350 0.000 0.000 0.261 260 E C 0.031 176.615 176.600 -0.027 0.000 1.076 260 E CA -0.121 56.304 56.400 0.042 0.000 0.905 260 E CB 0.525 30.306 29.700 0.135 0.000 0.984 260 E HN 0.083 nan 8.360 nan 0.000 0.427 261 K N 1.562 121.938 120.400 -0.041 0.000 2.156 261 K HA 0.389 4.709 4.320 0.000 0.000 0.271 261 K C -0.327 176.163 176.600 -0.183 0.000 0.995 261 K CA -0.503 55.734 56.287 -0.083 0.000 0.890 261 K CB 1.421 33.899 32.500 -0.038 0.000 1.073 261 K HN 0.403 nan 8.250 nan 0.000 0.454 262 V N -1.568 118.216 119.914 -0.215 0.000 3.130 262 V HA 0.558 4.678 4.120 0.000 0.000 0.310 262 V C -0.827 175.191 176.094 -0.126 0.000 1.158 262 V CA -1.108 61.012 62.300 -0.300 0.000 1.029 262 V CB 2.425 33.934 31.823 -0.523 0.000 1.057 262 V HN 0.486 nan 8.190 nan 0.000 0.436 263 D N 1.531 121.884 120.400 -0.079 0.000 2.185 263 D HA 0.765 5.405 4.640 0.000 0.000 0.247 263 D C -1.058 175.275 176.300 0.055 0.000 1.027 263 D CA -0.038 53.966 54.000 0.008 0.000 0.861 263 D CB 1.990 42.801 40.800 0.018 0.000 1.202 263 D HN 0.476 nan 8.370 nan 0.000 0.453 264 L N 2.313 123.604 121.223 0.112 0.000 2.333 264 L HA 0.398 4.738 4.340 0.000 0.000 0.280 264 L C -0.565 176.406 176.870 0.168 0.000 1.004 264 L CA -0.468 54.471 54.840 0.165 0.000 0.820 264 L CB 1.253 43.443 42.059 0.218 0.000 1.247 264 L HN 0.211 nan 8.230 nan 0.000 0.416 265 N N 1.128 119.943 118.700 0.192 0.000 2.727 265 N HA 0.478 5.218 4.740 0.000 0.000 0.252 265 N C -0.770 174.971 175.510 0.385 0.000 1.283 265 N CA -0.310 52.886 53.050 0.243 0.000 0.782 265 N CB 1.674 40.257 38.487 0.160 0.000 1.199 265 N HN 0.562 nan 8.380 nan 0.000 0.520 266 T N -0.489 114.241 114.554 0.293 0.000 2.831 266 T HA 0.508 4.858 4.350 0.000 0.000 0.287 266 T C -1.478 173.212 174.700 -0.018 0.000 1.070 266 T CA -0.581 61.670 62.100 0.252 0.000 1.010 266 T CB 0.939 69.908 68.868 0.168 0.000 1.264 266 T HN -0.071 nan 8.240 nan 0.000 0.532 267 K N 2.091 122.465 120.400 -0.042 0.000 2.316 267 K HA 0.408 4.728 4.320 0.000 0.000 0.251 267 K C -0.243 176.299 176.600 -0.097 0.000 0.934 267 K CA -0.764 55.365 56.287 -0.263 0.000 0.802 267 K CB 1.951 34.217 32.500 -0.389 0.000 1.171 267 K HN 0.749 nan 8.250 nan 0.000 0.426 268 R N -0.105 120.321 120.500 -0.123 0.000 2.441 268 R HA 0.222 4.563 4.340 0.000 0.000 0.284 268 R C 0.590 176.944 176.300 0.090 0.000 1.070 268 R CA -0.192 55.922 56.100 0.024 0.000 1.047 268 R CB 0.297 30.634 30.300 0.062 0.000 1.016 268 R HN 0.650 nan 8.270 nan 0.000 0.477 269 T N -1.023 113.628 114.554 0.161 0.000 3.037 269 T HA 0.106 4.456 4.350 0.000 0.000 0.251 269 T C 0.148 174.917 174.700 0.114 0.000 1.079 269 T CA 0.123 62.334 62.100 0.186 0.000 1.067 269 T CB -0.096 68.836 68.868 0.106 0.000 0.948 269 T HN 0.780 nan 8.240 nan 0.000 0.496 270 K N -0.128 120.334 120.400 0.103 0.000 2.615 270 K HA 0.486 4.806 4.320 0.000 0.000 0.291 270 K C -1.608 175.054 176.600 0.103 0.000 1.017 270 K CA -1.305 55.007 56.287 0.041 0.000 0.882 270 K CB 1.097 33.535 32.500 -0.103 0.000 1.522 270 K HN -0.168 nan 8.250 nan 0.000 0.412 271 K N 1.239 121.676 120.400 0.062 0.000 2.485 271 K HA 0.100 4.420 4.320 0.000 0.000 0.277 271 K C -0.190 176.491 176.600 0.135 0.000 0.990 271 K CA 0.084 56.420 56.287 0.083 0.000 0.994 271 K CB 0.596 33.124 32.500 0.047 0.000 0.906 271 K HN 0.468 nan 8.250 nan 0.000 0.488 272 S N 1.881 117.606 115.700 0.042 0.000 2.584 272 S HA 0.032 4.502 4.470 0.000 0.000 0.270 272 S C -0.087 174.360 174.600 -0.255 0.000 1.346 272 S CA -0.402 57.673 58.200 -0.209 0.000 1.018 272 S CB 0.643 63.458 63.200 -0.641 0.000 0.899 272 S HN 0.394 nan 8.310 nan 0.000 0.542 273 Q N 0.645 120.223 119.800 -0.369 0.000 2.365 273 Q HA 0.350 4.690 4.340 0.000 0.000 0.269 273 Q C -1.076 174.692 176.000 -0.385 0.000 1.061 273 Q CA -0.599 55.085 55.803 -0.198 0.000 0.816 273 Q CB 1.617 30.398 28.738 0.072 0.000 1.325 273 Q HN 0.677 nan 8.270 nan 0.000 0.446 274 H N 1.392 120.351 119.070 -0.186 0.000 2.517 274 H HA 0.206 4.762 4.556 0.000 0.000 0.317 274 H C 0.108 175.410 175.328 -0.042 0.000 1.080 274 H CA -0.240 55.761 56.048 -0.078 0.000 1.301 274 H CB 1.372 31.147 29.762 0.023 0.000 1.425 274 H HN 0.672 nan 8.280 nan 0.000 0.471 275 T N -0.400 114.192 114.554 0.065 0.000 2.874 275 T HA 0.050 4.400 4.350 0.000 0.000 0.281 275 T C 1.533 176.265 174.700 0.054 0.000 0.994 275 T CA -0.421 61.704 62.100 0.042 0.000 1.015 275 T CB 1.089 69.963 68.868 0.011 0.000 1.028 275 T HN 0.574 nan 8.240 nan 0.000 0.523 276 S N 0.381 116.102 115.700 0.034 0.000 2.442 276 S HA -0.108 4.362 4.470 0.000 0.000 0.236 276 S C 1.361 175.977 174.600 0.027 0.000 1.007 276 S CA 0.818 59.035 58.200 0.028 0.000 0.965 276 S CB -0.618 62.592 63.200 0.018 0.000 0.773 276 S HN 0.835 nan 8.310 nan 0.000 0.504 277 E N 1.164 121.378 120.200 0.025 0.000 2.435 277 E HA 0.326 4.676 4.350 0.000 0.000 0.195 277 E C 1.460 178.078 176.600 0.030 0.000 1.029 277 E CA 0.528 56.941 56.400 0.021 0.000 0.865 277 E CB -0.421 29.286 29.700 0.013 0.000 0.833 277 E HN 0.632 nan 8.360 nan 0.000 0.510 278 G N 0.827 109.656 108.800 0.048 0.000 2.176 278 G HA2 -0.278 3.682 3.960 0.000 0.000 0.232 278 G HA3 -0.278 3.682 3.960 0.000 0.000 0.232 278 G C 0.538 175.482 174.900 0.074 0.000 0.986 278 G CA 0.249 45.392 45.100 0.073 0.000 0.643 278 G HN 0.401 nan 8.290 nan 0.000 0.522 279 T N -1.718 112.860 114.554 0.039 0.000 2.910 279 T HA 0.551 4.901 4.350 0.000 0.000 0.293 279 T C -0.238 174.458 174.700 -0.006 0.000 1.015 279 T CA -0.488 61.621 62.100 0.014 0.000 1.094 279 T CB 2.178 71.033 68.868 -0.021 0.000 0.968 279 T HN 0.683 nan 8.240 nan 0.000 0.521 280 Y N 2.444 122.624 120.300 -0.200 0.000 2.335 280 Y HA 0.604 5.154 4.550 0.000 0.000 0.339 280 Y C -0.641 175.011 175.900 -0.412 0.000 0.987 280 Y CA -1.335 56.548 58.100 -0.361 0.000 1.140 280 Y CB 0.720 38.944 38.460 -0.394 0.000 1.173 280 Y HN 0.651 nan 8.280 nan 0.000 0.486 281 I N 6.412 126.567 120.570 -0.691 0.000 2.406 281 I HA 0.270 4.440 4.170 0.000 0.000 0.290 281 I C -0.559 174.999 176.117 -0.932 0.000 0.999 281 I CA -0.737 60.151 61.300 -0.686 0.000 1.124 281 I CB 1.063 38.694 38.000 -0.614 0.000 1.289 281 I HN 0.554 nan 8.210 nan 0.000 0.441 282 H N 5.899 124.627 119.070 -0.570 0.000 2.472 282 H HA 0.404 4.960 4.556 0.000 0.000 0.335 282 H C -1.198 173.755 175.328 -0.624 0.000 1.136 282 H CA -0.304 55.487 56.048 -0.429 0.000 1.264 282 H CB 1.559 31.208 29.762 -0.189 0.000 1.486 282 H HN 0.331 nan 8.280 nan 0.000 0.517 283 F N 1.834 121.812 119.950 0.047 0.000 2.382 283 F HA 0.297 4.824 4.527 0.000 0.000 0.361 283 F C 0.379 176.183 175.800 0.007 0.000 1.109 283 F CA -0.543 57.457 58.000 0.000 0.000 1.031 283 F CB 1.312 40.297 39.000 -0.026 0.000 1.234 283 F HN 0.375 nan 8.300 nan 0.000 0.445 284 Q N 2.560 122.418 119.800 0.096 0.000 2.633 284 Q HA 0.709 5.049 4.340 0.000 0.000 0.292 284 Q C -1.386 174.579 176.000 -0.058 0.000 1.089 284 Q CA -1.216 54.608 55.803 0.035 0.000 0.811 284 Q CB 3.580 32.327 28.738 0.015 0.000 1.472 284 Q HN 0.673 nan 8.270 nan 0.000 0.464 285 I N 0.407 120.926 120.570 -0.084 0.000 2.512 285 I HA 0.464 4.635 4.170 0.000 0.000 0.287 285 I C -0.668 175.348 176.117 -0.169 0.000 1.069 285 I CA 0.097 61.255 61.300 -0.237 0.000 1.056 285 I CB 1.357 39.169 38.000 -0.313 0.000 1.229 285 I HN 0.770 nan 8.210 nan 0.000 0.429 286 S N 4.403 119.841 115.700 -0.438 0.000 3.513 286 S HA -0.145 4.325 4.470 0.000 0.000 0.636 286 S C 0.689 175.442 174.600 0.255 0.000 2.452 286 S CA 1.269 59.427 58.200 -0.070 0.000 2.644 286 S CB -1.219 62.258 63.200 0.463 0.000 0.331 286 S HN 2.549 nan 8.310 nan 0.000 1.787 287 G N -0.887 108.226 108.800 0.522 0.000 2.225 287 G HA2 -0.122 3.838 3.960 0.000 0.000 0.264 287 G HA3 -0.122 3.838 3.960 0.000 0.000 0.264 287 G C -0.142 174.988 174.900 0.384 0.000 1.060 287 G CA 0.238 45.581 45.100 0.405 0.000 0.833 287 G HN 1.454 nan 8.290 nan 0.000 0.498 288 V N 1.124 121.365 119.914 0.546 0.000 2.417 288 V HA 0.862 4.982 4.120 0.000 0.000 0.291 288 V C 0.649 176.950 176.094 0.345 0.000 1.024 288 V CA 0.317 62.839 62.300 0.371 0.000 0.861 288 V CB 1.651 33.705 31.823 0.384 0.000 0.985 288 V HN 0.881 nan 8.190 nan 0.000 0.436 289 T N 0.986 115.639 114.554 0.165 0.000 2.804 289 T HA 0.536 4.886 4.350 0.000 0.000 0.290 289 T C -0.319 174.420 174.700 0.067 0.000 1.099 289 T CA -1.022 61.189 62.100 0.185 0.000 1.011 289 T CB 1.615 70.547 68.868 0.106 0.000 1.291 289 T HN 0.637 nan 8.240 nan 0.000 0.523 290 N N -0.330 118.474 118.700 0.174 0.000 2.294 290 N HA 0.238 4.978 4.740 0.000 0.000 0.248 290 N C 0.952 176.481 175.510 0.032 0.000 1.300 290 N CA 0.045 53.164 53.050 0.114 0.000 0.925 290 N CB -0.209 38.402 38.487 0.208 0.000 1.188 290 N HN 0.880 nan 8.380 nan 0.000 0.512 291 T N -4.631 109.935 114.554 0.020 0.000 3.122 291 T HA 0.124 4.475 4.350 0.000 0.000 0.250 291 T C -0.082 174.630 174.700 0.019 0.000 1.067 291 T CA -0.397 61.709 62.100 0.010 0.000 0.966 291 T CB -0.732 68.135 68.868 -0.002 0.000 1.002 291 T HN 0.538 nan 8.240 nan 0.000 0.542 292 E N 2.318 122.536 120.200 0.030 0.000 2.465 292 E HA 0.139 4.489 4.350 0.000 0.000 0.260 292 E C -0.104 176.506 176.600 0.017 0.000 0.980 292 E CA 0.079 56.494 56.400 0.025 0.000 0.927 292 E CB 0.500 30.218 29.700 0.030 0.000 0.934 292 E HN 0.217 nan 8.360 nan 0.000 0.459 293 K N 2.544 122.953 120.400 0.014 0.000 2.156 293 K HA 0.413 4.733 4.320 0.000 0.000 0.250 293 K C 0.063 176.670 176.600 0.011 0.000 0.955 293 K CA -0.733 55.561 56.287 0.012 0.000 0.855 293 K CB 1.331 33.836 32.500 0.008 0.000 1.101 293 K HN 0.381 nan 8.250 nan 0.000 0.434 294 L N 2.474 123.704 121.223 0.011 0.000 2.439 294 L HA 0.158 4.498 4.340 0.000 0.000 0.261 294 L C -1.093 175.781 176.870 0.007 0.000 1.153 294 L CA -1.600 53.246 54.840 0.011 0.000 0.808 294 L CB 0.256 42.323 42.059 0.014 0.000 1.126 294 L HN 0.387 nan 8.230 nan 0.000 0.460 295 P HA -0.081 nan 4.420 nan 0.000 0.215 295 P C -0.391 176.910 177.300 0.001 0.000 1.153 295 P CA 1.207 64.310 63.100 0.004 0.000 0.853 295 P CB 0.235 31.938 31.700 0.005 0.000 0.788 296 T N -2.126 112.429 114.554 0.002 0.000 2.933 296 T HA 0.421 4.771 4.350 0.000 0.000 0.305 296 T C -2.927 171.771 174.700 -0.003 0.000 1.092 296 T CA -1.859 60.239 62.100 -0.003 0.000 1.008 296 T CB 1.625 70.492 68.868 -0.002 0.000 1.102 296 T HN -0.306 nan 8.240 nan 0.000 0.469 297 P HA 0.305 nan 4.420 nan 0.000 0.266 297 P C -0.414 176.877 177.300 -0.015 0.000 1.195 297 P CA -0.434 62.654 63.100 -0.019 0.000 0.768 297 P CB 0.258 31.928 31.700 -0.049 0.000 0.838 298 I N -1.604 118.967 120.570 0.002 0.000 2.863 298 I HA 0.681 4.851 4.170 0.000 0.000 0.311 298 I C -0.208 175.908 176.117 -0.000 0.000 1.026 298 I CA -1.296 60.012 61.300 0.014 0.000 1.077 298 I CB 2.226 40.251 38.000 0.041 0.000 1.262 298 I HN 0.054 nan 8.210 nan 0.000 0.461 299 E N 3.819 124.033 120.200 0.023 0.000 2.092 299 E HA 0.444 4.794 4.350 0.000 0.000 0.271 299 E C -1.274 175.413 176.600 0.146 0.000 0.919 299 E CA -0.472 55.953 56.400 0.040 0.000 0.760 299 E CB 1.020 30.754 29.700 0.058 0.000 1.106 299 E HN 0.621 nan 8.360 nan 0.000 0.408 300 L N 6.677 128.040 121.223 0.234 0.000 2.410 300 L HA 0.291 4.631 4.340 0.000 0.000 0.273 300 L C -1.863 175.260 176.870 0.422 0.000 1.144 300 L CA -1.950 53.089 54.840 0.331 0.000 0.863 300 L CB 0.561 42.864 42.059 0.407 0.000 1.140 300 L HN 0.475 nan 8.230 nan 0.000 0.463 301 P HA 0.098 nan 4.420 nan 0.000 0.268 301 P C -0.833 176.503 177.300 0.060 0.000 1.282 301 P CA -0.164 63.014 63.100 0.130 0.000 0.880 301 P CB 0.439 32.186 31.700 0.079 0.000 0.971 302 L N 4.516 125.701 121.223 -0.064 0.000 2.319 302 L HA 0.547 4.888 4.340 0.000 0.000 0.281 302 L C -0.452 176.245 176.870 -0.288 0.000 1.005 302 L CA -0.637 54.026 54.840 -0.294 0.000 0.828 302 L CB 1.296 42.854 42.059 -0.835 0.000 1.227 302 L HN -0.050 nan 8.230 nan 0.000 0.415 303 K N 3.473 123.747 120.400 -0.210 0.000 2.274 303 K HA 0.708 5.028 4.320 0.000 0.000 0.262 303 K C -1.315 175.145 176.600 -0.234 0.000 0.961 303 K CA -0.337 55.842 56.287 -0.182 0.000 0.833 303 K CB 1.941 34.380 32.500 -0.102 0.000 1.102 303 K HN 0.416 nan 8.250 nan 0.000 0.436 304 V N 3.742 123.494 119.914 -0.269 0.000 2.495 304 V HA 0.479 4.599 4.120 0.000 0.000 0.298 304 V C -0.474 175.472 176.094 -0.247 0.000 1.031 304 V CA -0.893 61.202 62.300 -0.341 0.000 0.871 304 V CB 1.743 33.215 31.823 -0.585 0.000 0.988 304 V HN 0.577 nan 8.190 nan 0.000 0.432 305 K N 3.067 123.327 120.400 -0.234 0.000 2.345 305 K HA 0.753 5.073 4.320 0.000 0.000 0.255 305 K C -1.507 174.979 176.600 -0.190 0.000 0.934 305 K CA -0.640 55.550 56.287 -0.161 0.000 0.801 305 K CB 2.500 34.933 32.500 -0.111 0.000 1.137 305 K HN 0.453 nan 8.250 nan 0.000 0.424 306 V N 4.510 124.334 119.914 -0.150 0.000 2.378 306 V HA 0.197 4.317 4.120 0.000 0.000 0.288 306 V C -0.100 175.914 176.094 -0.134 0.000 1.016 306 V CA -0.727 61.436 62.300 -0.227 0.000 0.840 306 V CB 1.039 32.756 31.823 -0.176 0.000 0.994 306 V HN 0.889 nan 8.190 nan 0.000 0.431 307 H N 3.583 122.637 119.070 -0.027 0.000 2.713 307 H HA -0.220 4.336 4.556 0.000 0.000 0.311 307 H C 1.553 176.875 175.328 -0.010 0.000 1.175 307 H CA 1.252 57.293 56.048 -0.011 0.000 1.143 307 H CB -1.277 28.483 29.762 -0.004 0.000 1.434 307 H HN 1.412 nan 8.280 nan 0.000 0.418 308 G N -0.552 108.280 108.800 0.054 0.000 2.212 308 G HA2 -0.358 3.602 3.960 0.000 0.000 0.266 308 G HA3 -0.358 3.602 3.960 0.000 0.000 0.266 308 G C 0.387 175.299 174.900 0.019 0.000 0.978 308 G CA 0.895 46.016 45.100 0.035 0.000 0.632 308 G HN 0.695 nan 8.290 nan 0.000 0.537 309 K N 0.928 121.341 120.400 0.022 0.000 2.138 309 K HA 0.470 4.790 4.320 0.000 0.000 0.263 309 K C -0.419 176.172 176.600 -0.016 0.000 0.965 309 K CA -0.701 55.592 56.287 0.010 0.000 0.868 309 K CB 0.759 33.277 32.500 0.030 0.000 1.083 309 K HN 0.107 nan 8.250 nan 0.000 0.443 310 D N 0.860 121.249 120.400 -0.020 0.000 2.506 310 D HA -0.047 4.593 4.640 0.000 0.000 0.234 310 D C -0.954 175.331 176.300 -0.025 0.000 1.143 310 D CA 1.344 55.323 54.000 -0.035 0.000 0.871 310 D CB 0.641 41.425 40.800 -0.027 0.000 1.190 310 D HN 0.266 nan 8.370 nan 0.000 0.459 311 S N 2.367 118.045 115.700 -0.037 0.000 2.746 311 S HA 0.346 4.816 4.470 0.000 0.000 0.273 311 S C -2.703 171.930 174.600 0.056 0.000 1.172 311 S CA -1.454 56.762 58.200 0.025 0.000 1.116 311 S CB 0.882 64.122 63.200 0.066 0.000 1.057 311 S HN 0.236 nan 8.310 nan 0.000 0.483 312 P HA 0.081 nan 4.420 nan 0.000 0.266 312 P C -0.263 177.062 177.300 0.043 0.000 1.195 312 P CA -0.185 62.919 63.100 0.007 0.000 0.768 312 P CB 0.460 32.143 31.700 -0.028 0.000 0.838 313 L N 2.281 123.498 121.223 -0.009 0.000 2.464 313 L HA 0.310 4.650 4.340 0.000 0.000 0.264 313 L C 0.949 177.764 176.870 -0.091 0.000 1.199 313 L CA 0.061 54.892 54.840 -0.015 0.000 0.818 313 L CB -0.053 41.961 42.059 -0.074 0.000 1.102 313 L HN 0.411 nan 8.230 nan 0.000 0.473 314 K N 1.134 121.460 120.400 -0.124 0.000 2.619 314 K HA 0.302 4.623 4.320 0.000 0.000 0.251 314 K C -1.392 175.047 176.600 -0.268 0.000 0.987 314 K CA -0.497 55.558 56.287 -0.387 0.000 0.844 314 K CB 0.532 32.710 32.500 -0.537 0.000 1.237 314 K HN 0.366 nan 8.250 nan 0.000 0.447 315 Y N 0.981 121.330 120.300 0.081 0.000 3.790 315 Y HA -0.266 4.284 4.550 0.000 0.000 0.226 315 Y C -0.982 175.013 175.900 0.158 0.000 1.257 315 Y CA 0.780 58.928 58.100 0.080 0.000 1.765 315 Y CB -1.902 36.585 38.460 0.046 0.000 1.552 315 Y HN 0.656 nan 8.280 nan 0.000 0.650 316 W N 5.785 127.108 121.300 0.039 0.000 2.387 316 W HA 0.384 5.044 4.660 0.000 0.000 0.310 316 W C -2.063 174.408 176.519 -0.079 0.000 1.181 316 W CA -1.654 55.687 57.345 -0.006 0.000 1.333 316 W CB 1.186 30.640 29.460 -0.009 0.000 1.286 316 W HN 0.050 nan 8.180 nan 0.000 0.455 317 P HA 0.203 nan 4.420 nan 0.000 0.274 317 P C -0.896 175.824 177.300 -0.966 0.000 1.246 317 P CA 0.046 62.776 63.100 -0.616 0.000 0.795 317 P CB 1.699 33.026 31.700 -0.622 0.000 1.006 318 K N 0.346 120.327 120.400 -0.697 0.000 2.090 318 K HA 0.520 4.840 4.320 0.000 0.000 0.249 318 K C -0.524 175.589 176.600 -0.812 0.000 0.995 318 K CA -0.330 55.596 56.287 -0.601 0.000 0.914 318 K CB 0.493 32.827 32.500 -0.277 0.000 1.057 318 K HN 0.340 nan 8.250 nan 0.000 0.462 319 F N 0.997 120.833 119.950 -0.191 0.000 2.540 319 F HA 0.126 4.653 4.527 0.000 0.000 0.317 319 F C 0.684 176.421 175.800 -0.105 0.000 1.104 319 F CA -0.921 56.982 58.000 -0.162 0.000 0.913 319 F CB 1.487 40.376 39.000 -0.185 0.000 1.170 319 F HN 0.597 nan 8.300 nan 0.000 0.450 320 D N 0.381 120.838 120.400 0.095 0.000 2.398 320 D HA 0.053 4.693 4.640 0.000 0.000 0.210 320 D C -0.111 176.213 176.300 0.040 0.000 1.094 320 D CA 0.031 54.056 54.000 0.041 0.000 0.839 320 D CB 0.148 40.951 40.800 0.006 0.000 0.963 320 D HN 0.351 nan 8.370 nan 0.000 0.506 321 K N 0.692 121.125 120.400 0.053 0.000 2.172 321 K HA 0.165 4.485 4.320 0.000 0.000 0.276 321 K C 0.884 177.480 176.600 -0.006 0.000 1.013 321 K CA -0.585 55.711 56.287 0.015 0.000 0.913 321 K CB 2.291 34.791 32.500 0.000 0.000 1.055 321 K HN -0.254 nan 8.250 nan 0.000 0.461 322 K N 2.496 122.894 120.400 -0.003 0.000 2.057 322 K HA -0.196 4.124 4.320 0.000 0.000 0.207 322 K C 0.206 176.788 176.600 -0.030 0.000 1.049 322 K CA 1.621 57.903 56.287 -0.008 0.000 0.931 322 K CB 0.157 32.660 32.500 0.006 0.000 0.714 322 K HN 0.651 nan 8.250 nan 0.000 0.440 323 Q N -0.229 119.551 119.800 -0.034 0.000 2.394 323 Q HA 0.567 4.908 4.340 0.000 0.000 0.273 323 Q C -1.168 174.774 176.000 -0.098 0.000 1.089 323 Q CA -0.922 54.845 55.803 -0.060 0.000 0.812 323 Q CB 1.883 30.606 28.738 -0.024 0.000 1.353 323 Q HN 0.071 nan 8.270 nan 0.000 0.438 324 L N 1.332 122.458 121.223 -0.162 0.000 2.422 324 L HA 0.791 5.131 4.340 0.000 0.000 0.264 324 L C -0.588 176.147 176.870 -0.224 0.000 0.984 324 L CA -1.316 53.395 54.840 -0.215 0.000 0.819 324 L CB 2.324 44.160 42.059 -0.371 0.000 1.330 324 L HN 0.968 nan 8.230 nan 0.000 0.410 325 A N 2.083 124.793 122.820 -0.184 0.000 2.407 325 A HA 0.351 4.671 4.320 0.000 0.000 0.248 325 A C 1.092 178.514 177.584 -0.270 0.000 1.082 325 A CA -0.107 51.809 52.037 -0.202 0.000 0.785 325 A CB 0.233 19.223 19.000 -0.017 0.000 1.020 325 A HN 0.788 nan 8.150 nan 0.000 0.489 326 I N 1.527 121.946 120.570 -0.252 0.000 2.264 326 I HA -0.280 3.891 4.170 0.000 0.000 0.248 326 I C 2.603 178.495 176.117 -0.376 0.000 1.111 326 I CA 1.966 63.130 61.300 -0.226 0.000 1.382 326 I CB -0.243 37.736 38.000 -0.035 0.000 1.060 326 I HN 0.847 nan 8.210 nan 0.000 0.418 327 S N -0.537 114.899 115.700 -0.438 0.000 2.423 327 S HA -0.142 4.329 4.470 0.000 0.000 0.231 327 S C 1.923 176.218 174.600 -0.508 0.000 1.014 327 S CA 1.534 59.282 58.200 -0.754 0.000 0.965 327 S CB -0.763 62.284 63.200 -0.256 0.000 0.785 327 S HN 0.360 nan 8.310 nan 0.000 0.495 328 T N 2.960 117.200 114.554 -0.524 0.000 2.737 328 T HA 0.159 4.509 4.350 0.000 0.000 0.265 328 T C 1.710 175.762 174.700 -1.082 0.000 1.038 328 T CA 1.291 62.767 62.100 -1.041 0.000 1.144 328 T CB -0.509 68.015 68.868 -0.573 0.000 0.866 328 T HN 0.292 nan 8.240 nan 0.000 0.434 329 L N 0.923 121.725 121.223 -0.702 0.000 2.042 329 L HA -0.142 4.198 4.340 0.000 0.000 0.210 329 L C 2.516 179.016 176.870 -0.616 0.000 1.076 329 L CA 1.549 56.010 54.840 -0.632 0.000 0.749 329 L CB -0.531 41.171 42.059 -0.595 0.000 0.893 329 L HN 0.297 nan 8.230 nan 0.000 0.432 330 D N 0.266 120.343 120.400 -0.539 0.000 2.104 330 D HA -0.269 4.371 4.640 0.000 0.000 0.194 330 D C 2.013 178.323 176.300 0.018 0.000 0.994 330 D CA 1.716 55.584 54.000 -0.220 0.000 0.830 330 D CB -0.085 40.702 40.800 -0.021 0.000 0.959 330 D HN 0.364 nan 8.370 nan 0.000 0.452 331 F N 0.167 120.189 119.950 0.119 0.000 2.325 331 F HA 0.187 4.714 4.527 0.000 0.000 0.299 331 F C 1.888 177.795 175.800 0.178 0.000 1.090 331 F CA 0.541 58.717 58.000 0.294 0.000 1.392 331 F CB -0.721 38.474 39.000 0.324 0.000 1.053 331 F HN -0.119 nan 8.300 nan 0.000 0.521 332 E N 1.452 121.722 120.200 0.116 0.000 2.072 332 E HA -0.111 4.239 4.350 0.000 0.000 0.191 332 E C 2.421 179.223 176.600 0.336 0.000 0.985 332 E CA 1.403 57.953 56.400 0.250 0.000 0.801 332 E CB -0.488 29.257 29.700 0.075 0.000 0.750 332 E HN 0.542 nan 8.360 nan 0.000 0.452 333 I N 0.886 121.531 120.570 0.125 0.000 2.202 333 I HA -0.249 3.921 4.170 0.000 0.000 0.242 333 I C 2.563 178.684 176.117 0.006 0.000 1.091 333 I CA 1.083 62.383 61.300 0.000 0.000 1.368 333 I CB -0.180 37.610 38.000 -0.349 0.000 1.058 333 I HN -0.024 nan 8.210 nan 0.000 0.410 334 R N 0.761 121.266 120.500 0.009 0.000 2.115 334 R HA -0.084 4.256 4.340 0.000 0.000 0.230 334 R C 2.395 178.753 176.300 0.096 0.000 1.111 334 R CA 1.297 57.365 56.100 -0.052 0.000 0.976 334 R CB -0.500 29.542 30.300 -0.430 0.000 0.870 334 R HN 0.368 nan 8.270 nan 0.000 0.445 335 A N 1.447 124.408 122.820 0.236 0.000 1.902 335 A HA -0.269 4.051 4.320 0.000 0.000 0.217 335 A C 2.186 179.895 177.584 0.209 0.000 1.181 335 A CA 1.651 53.841 52.037 0.255 0.000 0.623 335 A CB -0.435 18.739 19.000 0.290 0.000 0.818 335 A HN 0.269 nan 8.150 nan 0.000 0.443 336 Q N 0.150 120.088 119.800 0.230 0.000 2.084 336 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 336 Q C 1.801 177.930 176.000 0.216 0.000 0.978 336 Q CA 1.852 57.792 55.803 0.227 0.000 0.844 336 Q CB -0.539 28.328 28.738 0.215 0.000 0.898 336 Q HN 0.642 nan 8.270 nan 0.000 0.426 337 L N 0.162 121.450 121.223 0.109 0.000 2.056 337 L HA -0.127 4.213 4.340 0.000 0.000 0.207 337 L C 2.609 179.505 176.870 0.044 0.000 1.078 337 L CA 1.746 56.620 54.840 0.058 0.000 0.749 337 L CB -1.094 40.881 42.059 -0.140 0.000 0.901 337 L HN 0.482 nan 8.230 nan 0.000 0.433 338 T N -3.797 110.776 114.554 0.032 0.000 2.896 338 T HA -0.115 4.235 4.350 0.000 0.000 0.263 338 T C 1.852 176.600 174.700 0.081 0.000 1.050 338 T CA 0.538 62.669 62.100 0.052 0.000 1.140 338 T CB -0.069 68.897 68.868 0.163 0.000 0.877 338 T HN 0.187 nan 8.240 nan 0.000 0.457 339 Q N 0.482 120.341 119.800 0.098 0.000 2.163 339 Q HA 0.210 4.550 4.340 0.000 0.000 0.198 339 Q C 2.271 178.289 176.000 0.029 0.000 0.954 339 Q CA 0.779 56.632 55.803 0.082 0.000 0.851 339 Q CB -0.082 28.723 28.738 0.111 0.000 0.928 339 Q HN 0.499 nan 8.270 nan 0.000 0.459 340 I N -0.622 119.932 120.570 -0.027 0.000 3.339 340 I HA -0.038 4.132 4.170 0.000 0.000 0.285 340 I C 1.415 177.268 176.117 -0.440 0.000 1.201 340 I CA 0.852 62.002 61.300 -0.249 0.000 1.434 340 I CB -0.652 37.109 38.000 -0.399 0.000 1.152 340 I HN 0.222 nan 8.210 nan 0.000 0.443 341 H N 0.776 119.815 119.070 -0.050 0.000 2.549 341 H HA 0.338 4.895 4.556 0.000 0.000 0.279 341 H C 1.434 176.717 175.328 -0.075 0.000 1.018 341 H CA 0.757 56.758 56.048 -0.078 0.000 1.175 341 H CB 0.692 30.381 29.762 -0.122 0.000 1.485 341 H HN 0.395 nan 8.280 nan 0.000 0.543 342 G N 1.722 110.532 108.800 0.016 0.000 2.155 342 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 342 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 342 G C 0.235 175.125 174.900 -0.016 0.000 0.983 342 G CA 0.283 45.391 45.100 0.013 0.000 0.676 342 G HN 0.341 nan 8.290 nan 0.000 0.528 343 L N -0.179 120.985 121.223 -0.098 0.000 2.540 343 L HA 0.439 4.779 4.340 0.000 0.000 0.276 343 L C 1.394 178.135 176.870 -0.215 0.000 1.212 343 L CA 0.856 55.518 54.840 -0.297 0.000 0.893 343 L CB -0.375 41.343 42.059 -0.568 0.000 1.138 343 L HN 0.657 nan 8.230 nan 0.000 0.491 344 Y N 2.031 122.380 120.300 0.082 0.000 4.929 344 Y HA -0.313 4.237 4.550 0.000 0.000 0.253 344 Y C 1.706 177.661 175.900 0.090 0.000 0.946 344 Y CA 1.283 59.442 58.100 0.098 0.000 1.905 344 Y CB -1.812 36.730 38.460 0.137 0.000 1.400 344 Y HN 0.670 nan 8.280 nan 0.000 0.531 345 R N 0.758 121.371 120.500 0.188 0.000 2.246 345 R HA 0.245 4.585 4.340 0.000 0.000 0.199 345 R C 0.569 176.937 176.300 0.114 0.000 0.984 345 R CA 0.975 57.159 56.100 0.141 0.000 1.015 345 R CB 0.343 30.705 30.300 0.103 0.000 0.930 345 R HN 0.396 nan 8.270 nan 0.000 0.475 346 S N -1.655 114.114 115.700 0.114 0.000 2.596 346 S HA 0.112 4.582 4.470 0.000 0.000 0.270 346 S C 0.571 175.235 174.600 0.107 0.000 1.155 346 S CA -0.668 57.590 58.200 0.097 0.000 0.827 346 S CB 1.655 64.904 63.200 0.081 0.000 1.130 346 S HN 0.052 nan 8.310 nan 0.000 0.467 347 S N -0.059 115.696 115.700 0.092 0.000 2.500 347 S HA -0.133 4.337 4.470 0.000 0.000 0.239 347 S C 1.024 175.684 174.600 0.101 0.000 0.989 347 S CA 1.190 59.445 58.200 0.092 0.000 0.951 347 S CB -0.775 62.468 63.200 0.070 0.000 0.759 347 S HN 0.872 nan 8.310 nan 0.000 0.523 348 D N 0.707 121.175 120.400 0.112 0.000 2.339 348 D HA 0.048 4.688 4.640 0.000 0.000 0.217 348 D C 0.067 176.493 176.300 0.210 0.000 1.050 348 D CA -0.017 54.077 54.000 0.156 0.000 0.856 348 D CB -0.034 40.850 40.800 0.140 0.000 0.922 348 D HN 0.375 nan 8.370 nan 0.000 0.518 349 K N 0.419 120.894 120.400 0.125 0.000 2.827 349 K HA 0.179 4.499 4.320 0.000 0.000 0.186 349 K C -0.148 176.493 176.600 0.069 0.000 1.093 349 K CA -0.120 56.192 56.287 0.042 0.000 0.993 349 K CB 1.274 33.766 32.500 -0.014 0.000 1.199 349 K HN 0.028 nan 8.250 nan 0.000 0.598 350 T N -3.064 111.556 114.554 0.111 0.000 3.058 350 T HA 0.303 4.653 4.350 0.000 0.000 0.278 350 T C 0.647 175.465 174.700 0.197 0.000 0.974 350 T CA -0.265 61.960 62.100 0.208 0.000 0.893 350 T CB 0.946 69.926 68.868 0.187 0.000 1.138 350 T HN 0.368 nan 8.240 nan 0.000 0.529 351 G N -1.257 107.606 108.800 0.105 0.000 2.645 351 G HA2 0.731 4.691 3.960 0.000 0.000 0.292 351 G HA3 0.731 4.691 3.960 0.000 0.000 0.292 351 G C -0.282 174.642 174.900 0.041 0.000 1.415 351 G CA -0.211 44.949 45.100 0.100 0.000 0.785 351 G HN 1.022 nan 8.290 nan 0.000 0.483 352 G N -1.560 107.282 108.800 0.071 0.000 2.250 352 G HA2 0.613 4.573 3.960 0.000 0.000 0.252 352 G HA3 0.613 4.573 3.960 0.000 0.000 0.252 352 G C -1.056 173.924 174.900 0.134 0.000 1.325 352 G CA 0.591 45.732 45.100 0.068 0.000 1.091 352 G HN 2.383 nan 8.290 nan 0.000 0.476 353 Y N -2.118 118.163 120.300 -0.032 0.000 2.713 353 Y HA 0.756 5.306 4.550 0.000 0.000 0.335 353 Y C -1.113 174.805 175.900 0.030 0.000 1.222 353 Y CA -1.904 56.156 58.100 -0.067 0.000 1.061 353 Y CB 0.618 39.017 38.460 -0.103 0.000 1.314 353 Y HN 1.356 nan 8.280 nan 0.000 0.453 354 W N 1.719 123.036 121.300 0.029 0.000 2.761 354 W HA 0.815 5.475 4.660 0.000 0.000 0.340 354 W C -1.845 174.803 176.519 0.216 0.000 1.072 354 W CA -1.190 56.136 57.345 -0.031 0.000 1.215 354 W CB 2.186 31.619 29.460 -0.044 0.000 1.420 354 W HN 0.829 nan 8.180 nan 0.000 0.519 355 K N 3.440 124.228 120.400 0.647 0.000 2.482 355 K HA 0.505 4.825 4.320 0.000 0.000 0.251 355 K C -1.780 175.106 176.600 0.478 0.000 0.936 355 K CA -0.703 55.904 56.287 0.534 0.000 0.791 355 K CB 2.240 34.967 32.500 0.378 0.000 1.213 355 K HN 0.704 nan 8.250 nan 0.000 0.428 356 I N 2.939 123.820 120.570 0.518 0.000 2.354 356 I HA 0.216 4.386 4.170 0.000 0.000 0.292 356 I C -0.325 175.955 176.117 0.272 0.000 0.989 356 I CA -0.585 60.929 61.300 0.357 0.000 1.188 356 I CB 2.144 40.379 38.000 0.391 0.000 1.342 356 I HN 0.489 nan 8.210 nan 0.000 0.457 357 T N 7.001 121.661 114.554 0.176 0.000 2.770 357 T HA 0.470 4.820 4.350 0.000 0.000 0.283 357 T C 0.129 174.893 174.700 0.108 0.000 0.988 357 T CA -0.658 61.511 62.100 0.116 0.000 0.957 357 T CB 0.987 69.902 68.868 0.079 0.000 0.930 357 T HN 0.261 nan 8.240 nan 0.000 0.443 358 M N 2.666 122.325 119.600 0.098 0.000 2.197 358 M HA 0.324 4.804 4.480 0.000 0.000 0.305 358 M C 1.556 177.888 176.300 0.054 0.000 1.162 358 M CA -0.802 54.553 55.300 0.090 0.000 1.099 358 M CB 0.169 32.832 32.600 0.104 0.000 1.430 358 M HN 0.390 nan 8.290 nan 0.000 0.481 359 N N 1.619 120.347 118.700 0.048 0.000 2.205 359 N HA -0.174 4.566 4.740 0.000 0.000 0.186 359 N C 0.770 176.293 175.510 0.023 0.000 1.015 359 N CA 1.483 54.553 53.050 0.033 0.000 0.862 359 N CB -0.288 38.217 38.487 0.030 0.000 0.986 359 N HN 0.613 nan 8.380 nan 0.000 0.429 360 D N -1.476 118.937 120.400 0.021 0.000 2.349 360 D HA 0.098 4.738 4.640 0.000 0.000 0.224 360 D C 1.239 177.538 176.300 -0.001 0.000 1.029 360 D CA 0.807 54.812 54.000 0.009 0.000 0.879 360 D CB -0.302 40.502 40.800 0.007 0.000 0.906 360 D HN 0.242 nan 8.370 nan 0.000 0.528 361 G N -0.005 108.796 108.800 0.001 0.000 2.194 361 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 361 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 361 G C 0.402 175.281 174.900 -0.035 0.000 0.987 361 G CA 0.271 45.365 45.100 -0.011 0.000 0.635 361 G HN 0.813 nan 8.290 nan 0.000 0.520 362 S N 0.357 116.026 115.700 -0.052 0.000 2.585 362 S HA 0.684 5.154 4.470 0.000 0.000 0.273 362 S C 0.302 174.808 174.600 -0.156 0.000 1.339 362 S CA 0.898 59.023 58.200 -0.125 0.000 1.028 362 S CB 1.791 64.898 63.200 -0.154 0.000 0.906 362 S HN 1.717 nan 8.310 nan 0.000 0.528 363 T N -0.999 113.401 114.554 -0.256 0.000 2.901 363 T HA 0.700 5.050 4.350 0.000 0.000 0.293 363 T C -1.583 172.878 174.700 -0.399 0.000 1.084 363 T CA -0.746 61.240 62.100 -0.189 0.000 1.008 363 T CB 0.829 69.660 68.868 -0.061 0.000 1.170 363 T HN 0.654 nan 8.240 nan 0.000 0.509 364 Y N 0.394 120.760 120.300 0.111 0.000 2.457 364 Y HA 0.614 5.164 4.550 0.000 0.000 0.343 364 Y C -0.091 175.864 175.900 0.091 0.000 0.994 364 Y CA -0.805 57.373 58.100 0.130 0.000 1.031 364 Y CB 2.412 41.041 38.460 0.281 0.000 1.246 364 Y HN 1.006 nan 8.280 nan 0.000 0.449 365 Q N 0.698 120.462 119.800 -0.060 0.000 2.511 365 Q HA 0.844 5.184 4.340 0.000 0.000 0.289 365 Q C -1.764 173.761 176.000 -0.792 0.000 1.021 365 Q CA -1.031 54.492 55.803 -0.467 0.000 0.785 365 Q CB 2.688 31.317 28.738 -0.182 0.000 1.472 365 Q HN 0.524 nan 8.270 nan 0.000 0.411 366 S N 0.434 115.448 115.700 -1.143 0.000 2.540 366 S HA 0.301 4.771 4.470 0.000 0.000 0.275 366 S C -1.807 172.537 174.600 -0.427 0.000 1.123 366 S CA -0.616 57.115 58.200 -0.781 0.000 0.907 366 S CB 1.770 64.432 63.200 -0.897 0.000 1.081 366 S HN 0.700 nan 8.310 nan 0.000 0.476 367 D N 3.360 123.648 120.400 -0.186 0.000 2.317 367 D HA 0.229 4.869 4.640 0.000 0.000 0.252 367 D C 1.298 177.620 176.300 0.037 0.000 1.174 367 D CA -0.249 53.726 54.000 -0.042 0.000 0.866 367 D CB 0.721 41.504 40.800 -0.028 0.000 1.127 367 D HN 0.593 nan 8.370 nan 0.000 0.467 368 L N 2.776 124.048 121.223 0.082 0.000 2.362 368 L HA -0.133 4.207 4.340 0.000 0.000 0.219 368 L C 2.153 179.189 176.870 0.276 0.000 1.134 368 L CA 0.849 55.794 54.840 0.174 0.000 0.807 368 L CB -0.383 41.733 42.059 0.095 0.000 0.927 368 L HN 0.401 nan 8.230 nan 0.000 0.447 369 S N -1.486 114.323 115.700 0.182 0.000 2.561 369 S HA 0.048 4.518 4.470 0.000 0.000 0.225 369 S C 0.659 175.328 174.600 0.115 0.000 0.977 369 S CA 0.030 58.330 58.200 0.167 0.000 0.926 369 S CB 0.018 63.284 63.200 0.111 0.000 0.769 369 S HN 0.329 nan 8.310 nan 0.000 0.533 370 K N 0.558 121.028 120.400 0.116 0.000 2.443 370 K HA 0.452 4.772 4.320 0.000 0.000 0.251 370 K C -0.926 175.768 176.600 0.157 0.000 0.972 370 K CA -0.908 55.431 56.287 0.086 0.000 0.833 370 K CB 1.732 34.255 32.500 0.038 0.000 1.317 370 K HN -0.012 nan 8.250 nan 0.000 0.441 371 K N 1.305 121.784 120.400 0.131 0.000 2.258 371 K HA 0.100 4.420 4.320 0.000 0.000 0.264 371 K C -0.482 176.255 176.600 0.229 0.000 1.007 371 K CA -0.325 56.094 56.287 0.220 0.000 0.941 371 K CB 0.349 32.864 32.500 0.026 0.000 0.966 371 K HN 0.437 nan 8.250 nan 0.000 0.480 372 F N 2.505 122.583 119.950 0.214 0.000 2.629 372 F HA -0.091 4.436 4.527 0.000 0.000 0.369 372 F C 0.508 176.271 175.800 -0.060 0.000 1.125 372 F CA 0.511 58.549 58.000 0.064 0.000 1.330 372 F CB 0.436 39.446 39.000 0.016 0.000 1.071 372 F HN 0.585 nan 8.300 nan 0.000 0.595 373 E N 5.442 125.114 120.200 -0.879 0.000 1.802 373 E HA -0.007 4.343 4.350 0.000 0.000 0.265 373 E C 0.132 176.453 176.600 -0.464 0.000 1.168 373 E CA -0.066 56.015 56.400 -0.531 0.000 1.033 373 E CB -0.144 29.297 29.700 -0.431 0.000 1.095 373 E HN 0.773 nan 8.360 nan 0.000 0.436 374 Y N 1.641 121.960 120.300 0.031 0.000 2.224 374 Y HA -0.257 4.293 4.550 0.000 0.000 0.289 374 Y C 2.170 178.187 175.900 0.194 0.000 1.146 374 Y CA 1.619 59.881 58.100 0.270 0.000 1.182 374 Y CB -0.178 38.445 38.460 0.273 0.000 0.983 374 Y HN 0.566 nan 8.280 nan 0.000 0.524 375 N N -0.553 118.296 118.700 0.248 0.000 2.573 375 N HA -0.103 4.637 4.740 0.000 0.000 0.187 375 N C 0.794 176.428 175.510 0.206 0.000 1.107 375 N CA 1.500 54.664 53.050 0.190 0.000 0.918 375 N CB -0.921 37.636 38.487 0.117 0.000 0.966 375 N HN 0.362 nan 8.380 nan 0.000 0.448 376 T N -4.365 110.313 114.554 0.208 0.000 3.231 376 T HA 0.160 4.510 4.350 0.000 0.000 0.292 376 T C 0.013 174.899 174.700 0.310 0.000 1.001 376 T CA -0.733 61.558 62.100 0.319 0.000 0.920 376 T CB -0.228 68.746 68.868 0.176 0.000 1.140 376 T HN 0.219 nan 8.240 nan 0.000 0.525 377 E N 2.308 122.715 120.200 0.343 0.000 2.465 377 E HA 0.105 4.455 4.350 0.000 0.000 0.260 377 E C -0.162 176.692 176.600 0.424 0.000 0.980 377 E CA -0.172 56.477 56.400 0.415 0.000 0.927 377 E CB 0.495 30.582 29.700 0.645 0.000 0.934 377 E HN 0.135 nan 8.360 nan 0.000 0.459 378 K N 4.200 124.769 120.400 0.281 0.000 2.098 378 K HA 0.367 4.687 4.320 0.000 0.000 0.244 378 K C -2.339 174.299 176.600 0.064 0.000 1.014 378 K CA -2.235 54.180 56.287 0.213 0.000 0.917 378 K CB 0.104 32.721 32.500 0.195 0.000 1.072 378 K HN 0.412 nan 8.250 nan 0.000 0.477 379 P HA 0.080 nan 4.420 nan 0.000 0.268 379 P C -2.317 174.818 177.300 -0.274 0.000 1.208 379 P CA -0.686 62.321 63.100 -0.155 0.000 0.777 379 P CB -0.258 31.445 31.700 0.005 0.000 0.875 380 P HA 0.062 nan 4.420 nan 0.000 0.269 380 P C -0.416 176.777 177.300 -0.178 0.000 1.217 380 P CA 0.436 63.365 63.100 -0.285 0.000 0.783 380 P CB 0.180 31.763 31.700 -0.196 0.000 0.898 381 I N -1.726 118.732 120.570 -0.187 0.000 2.797 381 I HA 0.531 4.701 4.170 0.000 0.000 0.307 381 I C -0.390 175.670 176.117 -0.094 0.000 1.033 381 I CA -1.198 60.028 61.300 -0.124 0.000 1.071 381 I CB 1.814 39.718 38.000 -0.160 0.000 1.255 381 I HN 0.006 nan 8.210 nan 0.000 0.445 382 N N 3.828 122.501 118.700 -0.045 0.000 2.411 382 N HA 0.241 4.981 4.740 0.000 0.000 0.259 382 N C 1.068 176.554 175.510 -0.040 0.000 1.103 382 N CA -0.207 52.824 53.050 -0.032 0.000 0.954 382 N CB 1.563 40.047 38.487 -0.005 0.000 1.085 382 N HN 0.799 nan 8.380 nan 0.000 0.485 383 I N -0.654 119.878 120.570 -0.064 0.000 2.830 383 I HA -0.115 4.055 4.170 0.000 0.000 0.263 383 I C 1.031 177.138 176.117 -0.017 0.000 1.230 383 I CA 0.974 62.233 61.300 -0.068 0.000 1.480 383 I CB -0.117 37.806 38.000 -0.129 0.000 1.095 383 I HN 0.183 nan 8.210 nan 0.000 0.455 384 D N 1.114 121.512 120.400 -0.003 0.000 2.363 384 D HA -0.157 4.483 4.640 0.000 0.000 0.226 384 D C 1.373 177.685 176.300 0.020 0.000 1.020 384 D CA 0.650 54.658 54.000 0.014 0.000 0.892 384 D CB -0.415 40.393 40.800 0.014 0.000 0.900 384 D HN 0.593 nan 8.370 nan 0.000 0.531 385 E N -0.207 120.005 120.200 0.020 0.000 2.481 385 E HA 0.213 4.563 4.350 0.000 0.000 0.198 385 E C 0.280 176.907 176.600 0.045 0.000 1.027 385 E CA -0.280 56.139 56.400 0.032 0.000 0.900 385 E CB 0.628 30.349 29.700 0.036 0.000 0.993 385 E HN 0.341 nan 8.360 nan 0.000 0.482 386 I N 1.907 122.502 120.570 0.042 0.000 2.416 386 I HA -0.005 4.165 4.170 0.000 0.000 0.288 386 I C 1.437 177.589 176.117 0.058 0.000 1.051 386 I CA 0.196 61.530 61.300 0.057 0.000 1.375 386 I CB 1.049 39.075 38.000 0.044 0.000 1.407 386 I HN -0.030 nan 8.210 nan 0.000 0.516 387 K N 4.248 124.687 120.400 0.064 0.000 2.078 387 K HA 0.063 4.383 4.320 0.000 0.000 0.203 387 K C 0.297 176.931 176.600 0.058 0.000 1.043 387 K CA 1.054 57.374 56.287 0.055 0.000 0.960 387 K CB 0.419 32.948 32.500 0.048 0.000 0.761 387 K HN 0.817 nan 8.250 nan 0.000 0.448 388 T N -1.384 113.211 114.554 0.068 0.000 2.868 388 T HA 0.555 4.905 4.350 0.000 0.000 0.306 388 T C -0.591 174.158 174.700 0.080 0.000 1.224 388 T CA -0.945 61.194 62.100 0.064 0.000 1.012 388 T CB 1.734 70.634 68.868 0.053 0.000 1.221 388 T HN 0.046 nan 8.240 nan 0.000 0.499 389 I N 1.787 122.392 120.570 0.058 0.000 2.478 389 I HA 0.420 4.590 4.170 0.000 0.000 0.287 389 I C -0.491 175.630 176.117 0.008 0.000 1.042 389 I CA -0.780 60.552 61.300 0.053 0.000 1.067 389 I CB 1.938 39.943 38.000 0.008 0.000 1.233 389 I HN 0.817 nan 8.210 nan 0.000 0.431 390 E N 5.938 126.172 120.200 0.056 0.000 2.266 390 E HA 0.855 5.205 4.350 0.000 0.000 0.268 390 E C -1.430 175.132 176.600 -0.063 0.000 0.879 390 E CA -1.134 55.258 56.400 -0.013 0.000 0.762 390 E CB 3.025 32.746 29.700 0.037 0.000 1.199 390 E HN 0.545 nan 8.360 nan 0.000 0.422 391 A N 2.951 125.647 122.820 -0.207 0.000 2.374 391 A HA 0.488 4.808 4.320 0.000 0.000 0.305 391 A C -0.933 176.399 177.584 -0.420 0.000 1.053 391 A CA -0.764 51.086 52.037 -0.313 0.000 0.726 391 A CB 1.320 20.170 19.000 -0.250 0.000 1.229 391 A HN 0.667 nan 8.150 nan 0.000 0.431 392 E N 1.977 121.805 120.200 -0.620 0.000 2.224 392 E HA 0.462 4.812 4.350 0.000 0.000 0.265 392 E C -1.290 175.103 176.600 -0.346 0.000 0.878 392 E CA -0.389 55.740 56.400 -0.453 0.000 0.759 392 E CB 2.231 31.681 29.700 -0.417 0.000 1.164 392 E HN 0.618 nan 8.360 nan 0.000 0.414 393 I N 3.283 123.689 120.570 -0.274 0.000 2.321 393 I HA 0.211 4.381 4.170 0.000 0.000 0.291 393 I C 0.257 176.245 176.117 -0.214 0.000 0.998 393 I CA -0.715 60.440 61.300 -0.242 0.000 1.227 393 I CB 0.741 38.568 38.000 -0.289 0.000 1.368 393 I HN 0.361 nan 8.210 nan 0.000 0.466 394 N N 0.000 118.647 118.700 -0.088 0.000 1.763 394 N HA 0.000 4.740 4.740 0.000 0.000 0.220 394 N CA 0.000 53.062 53.050 0.021 0.000 0.885 394 N CB 0.000 38.529 38.487 0.069 0.000 1.341 394 N HN 0.000 nan 8.380 nan 0.000 0.667