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 1ts5_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 FEIRHQLTQT 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 0.000 174.630 174.600 0.049 0.000 1.055 201 S CA 0.000 58.225 58.200 0.041 0.000 1.107 201 S CB 0.000 63.220 63.200 0.034 0.000 0.593 202 T N 1.965 116.553 114.554 0.058 0.000 2.950 202 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 202 T C 0.053 174.788 174.700 0.058 0.000 1.035 202 T CA -0.858 61.283 62.100 0.069 0.000 1.028 202 T CB 0.826 69.750 68.868 0.093 0.000 1.109 202 T HN 0.637 nan 8.240 nan 0.000 0.514 203 N N 0.609 119.344 118.700 0.059 0.000 2.482 203 N HA 0.123 4.863 4.740 -0.000 0.000 0.260 203 N C 0.312 175.847 175.510 0.041 0.000 1.236 203 N CA -0.648 52.429 53.050 0.046 0.000 0.938 203 N CB 0.520 39.033 38.487 0.043 0.000 1.128 203 N HN 0.605 nan 8.380 nan 0.000 0.448 204 D N 0.594 121.013 120.400 0.032 0.000 2.265 204 D HA -0.151 4.488 4.640 -0.000 0.000 0.208 204 D C 1.241 177.553 176.300 0.020 0.000 0.977 204 D CA 1.294 55.311 54.000 0.027 0.000 0.871 204 D CB -0.221 40.592 40.800 0.022 0.000 0.925 204 D HN 0.620 nan 8.370 nan 0.000 0.485 205 N N 0.069 118.777 118.700 0.015 0.000 2.250 205 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 205 N C 1.623 177.119 175.510 -0.023 0.000 1.017 205 N CA 0.382 53.432 53.050 -0.001 0.000 0.866 205 N CB -0.261 38.228 38.487 0.003 0.000 0.985 205 N HN 0.030 nan 8.380 nan 0.000 0.429 206 I N 1.294 121.861 120.570 -0.005 0.000 2.286 206 I HA -0.178 3.991 4.170 -0.000 0.000 0.248 206 I C 1.947 178.041 176.117 -0.039 0.000 1.115 206 I CA 1.260 62.540 61.300 -0.033 0.000 1.392 206 I CB -0.818 37.236 38.000 0.090 0.000 1.065 206 I HN 0.266 nan 8.210 nan 0.000 0.418 207 K N 0.455 120.869 120.400 0.023 0.000 2.103 207 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 207 K C 1.674 178.302 176.600 0.047 0.000 1.048 207 K CA 1.383 57.700 56.287 0.050 0.000 0.930 207 K CB -0.092 32.440 32.500 0.053 0.000 0.716 207 K HN 0.338 nan 8.250 nan 0.000 0.444 208 D N 0.931 121.344 120.400 0.021 0.000 2.117 208 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 208 D C 1.977 178.314 176.300 0.061 0.000 0.982 208 D CA 0.949 54.973 54.000 0.040 0.000 0.828 208 D CB -0.078 40.726 40.800 0.007 0.000 0.967 208 D HN 0.138 nan 8.370 nan 0.000 0.464 209 L N 0.346 121.542 121.223 -0.046 0.000 2.083 209 L HA -0.152 4.187 4.340 -0.000 0.000 0.209 209 L C 2.411 179.340 176.870 0.098 0.000 1.083 209 L CA 0.354 55.151 54.840 -0.070 0.000 0.752 209 L CB -0.310 41.375 42.059 -0.623 0.000 0.899 209 L HN 0.062 nan 8.230 nan 0.000 0.433 210 L N 0.085 121.340 121.223 0.053 0.000 1.994 210 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 210 L C 1.992 179.032 176.870 0.283 0.000 1.071 210 L CA 1.942 56.954 54.840 0.287 0.000 0.745 210 L CB -0.690 41.514 42.059 0.242 0.000 0.892 210 L HN 0.138 nan 8.230 nan 0.000 0.431 211 D N -1.216 119.310 120.400 0.210 0.000 2.149 211 D HA -0.272 4.368 4.640 -0.000 0.000 0.198 211 D C 1.831 178.272 176.300 0.236 0.000 0.990 211 D CA 1.324 55.443 54.000 0.198 0.000 0.839 211 D CB -0.319 40.577 40.800 0.160 0.000 0.948 211 D HN 0.592 nan 8.370 nan 0.000 0.460 212 W N 0.018 121.344 121.300 0.043 0.000 2.407 212 W HA -0.212 4.447 4.660 -0.001 0.000 0.305 212 W C 1.265 177.783 176.519 -0.002 0.000 1.196 212 W CA 0.872 58.178 57.345 -0.064 0.000 1.311 212 W CB -0.344 28.969 29.460 -0.245 0.000 1.135 212 W HN 0.042 nan 8.180 nan 0.000 0.514 213 Y N 1.309 121.866 120.300 0.428 0.000 2.475 213 Y HA -0.132 4.418 4.550 -0.000 0.000 0.289 213 Y C 2.949 179.115 175.900 0.444 0.000 1.121 213 Y CA 1.650 60.014 58.100 0.440 0.000 1.257 213 Y CB -0.804 37.946 38.460 0.483 0.000 1.026 213 Y HN -0.082 nan 8.280 nan 0.000 0.555 214 S N -0.826 115.141 115.700 0.445 0.000 2.489 214 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 214 S C 1.108 175.937 174.600 0.382 0.000 0.995 214 S CA 0.165 58.572 58.200 0.345 0.000 0.934 214 S CB -0.765 62.571 63.200 0.228 0.000 0.771 214 S HN 0.265 nan 8.310 nan 0.000 0.522 215 S N 1.023 116.891 115.700 0.280 0.000 2.634 215 S HA 0.671 5.141 4.470 -0.000 0.000 0.261 215 S C 0.892 175.582 174.600 0.151 0.000 1.271 215 S CA -0.473 57.816 58.200 0.149 0.000 0.985 215 S CB 0.163 63.355 63.200 -0.014 0.000 0.968 215 S HN 0.495 nan 8.310 nan 0.000 0.568 216 G N 0.074 108.870 108.800 -0.007 0.000 2.494 216 G HA2 0.527 4.487 3.960 -0.000 0.000 0.270 216 G HA3 0.527 4.487 3.960 -0.000 0.000 0.270 216 G C -0.409 174.247 174.900 -0.406 0.000 1.423 216 G CA -0.182 44.859 45.100 -0.099 0.000 1.055 216 G HN 1.435 nan 8.290 nan 0.000 0.536 217 S N -0.987 114.454 115.700 -0.433 0.000 2.541 217 S HA 0.458 4.928 4.470 -0.000 0.000 0.271 217 S C -1.881 172.516 174.600 -0.339 0.000 1.133 217 S CA -0.943 56.900 58.200 -0.594 0.000 0.876 217 S CB 2.327 64.985 63.200 -0.903 0.000 1.105 217 S HN 0.350 nan 8.310 nan 0.000 0.470 218 D N 2.320 122.554 120.400 -0.276 0.000 2.317 218 D HA 0.451 5.091 4.640 -0.000 0.000 0.252 218 D C -0.533 175.614 176.300 -0.254 0.000 1.174 218 D CA 0.344 54.210 54.000 -0.224 0.000 0.866 218 D CB 1.238 42.033 40.800 -0.008 0.000 1.127 218 D HN 0.533 nan 8.370 nan 0.000 0.467 219 T N 2.786 117.037 114.554 -0.504 0.000 2.786 219 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 219 T C -0.545 173.716 174.700 -0.732 0.000 0.992 219 T CA -0.489 61.367 62.100 -0.406 0.000 0.954 219 T CB 0.318 69.016 68.868 -0.282 0.000 0.934 219 T HN 0.087 nan 8.240 nan 0.000 0.440 220 F N 1.541 121.433 119.950 -0.097 0.000 2.578 220 F HA 0.611 5.138 4.527 -0.000 0.000 0.311 220 F C 0.540 176.299 175.800 -0.068 0.000 1.094 220 F CA -0.913 57.033 58.000 -0.091 0.000 0.923 220 F CB 2.328 41.259 39.000 -0.116 0.000 1.230 220 F HN 0.502 nan 8.300 nan 0.000 0.450 221 T N -1.298 113.319 114.554 0.106 0.000 2.887 221 T HA 0.441 4.791 4.350 -0.000 0.000 0.288 221 T C -0.151 174.570 174.700 0.035 0.000 1.021 221 T CA -0.832 61.295 62.100 0.044 0.000 1.000 221 T CB 1.574 70.447 68.868 0.008 0.000 1.034 221 T HN 0.672 nan 8.240 nan 0.000 0.467 222 N N 0.618 119.322 118.700 0.006 0.000 2.735 222 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 222 N C -0.274 175.226 175.510 -0.017 0.000 1.083 222 N CA 0.882 53.926 53.050 -0.009 0.000 0.703 222 N CB -1.336 37.150 38.487 -0.002 0.000 1.005 222 N HN 0.716 nan 8.380 nan 0.000 0.550 223 S N 0.072 115.754 115.700 -0.029 0.000 2.614 223 S HA 0.223 4.693 4.470 -0.000 0.000 0.265 223 S C 0.200 174.757 174.600 -0.072 0.000 1.303 223 S CA -0.505 57.664 58.200 -0.051 0.000 1.000 223 S CB 1.519 64.675 63.200 -0.073 0.000 0.935 223 S HN 0.336 nan 8.310 nan 0.000 0.551 224 E N 0.919 121.078 120.200 -0.068 0.000 2.199 224 E HA 0.401 4.751 4.350 -0.000 0.000 0.269 224 E C -1.353 175.210 176.600 -0.063 0.000 0.899 224 E CA -0.721 55.642 56.400 -0.061 0.000 0.772 224 E CB 1.143 30.820 29.700 -0.038 0.000 1.155 224 E HN 0.326 nan 8.360 nan 0.000 0.408 225 V N 6.355 126.236 119.914 -0.056 0.000 2.508 225 V HA 0.025 4.145 4.120 -0.000 0.000 0.281 225 V C 1.143 177.228 176.094 -0.016 0.000 1.041 225 V CA 0.298 62.578 62.300 -0.034 0.000 1.016 225 V CB 0.771 32.592 31.823 -0.003 0.000 0.984 225 V HN 0.789 nan 8.190 nan 0.000 0.478 226 L N 2.416 123.629 121.223 -0.016 0.000 2.388 226 L HA 0.419 4.759 4.340 -0.000 0.000 0.209 226 L C 0.401 177.270 176.870 -0.002 0.000 1.061 226 L CA 0.569 55.401 54.840 -0.012 0.000 0.834 226 L CB 0.317 42.363 42.059 -0.022 0.000 1.029 226 L HN 0.665 nan 8.230 nan 0.000 0.473 227 D N -0.976 119.426 120.400 0.003 0.000 2.717 227 D HA 0.292 4.931 4.640 -0.000 0.000 0.223 227 D C -1.437 174.874 176.300 0.019 0.000 1.240 227 D CA -0.402 53.604 54.000 0.010 0.000 0.801 227 D CB 1.555 42.358 40.800 0.006 0.000 1.556 227 D HN -0.194 nan 8.370 nan 0.000 0.462 228 N N 1.531 120.242 118.700 0.018 0.000 2.558 228 N HA 0.426 5.166 4.740 -0.000 0.000 0.285 228 N C -1.632 173.883 175.510 0.009 0.000 1.112 228 N CA -0.398 52.662 53.050 0.018 0.000 0.857 228 N CB 1.328 39.826 38.487 0.019 0.000 1.376 228 N HN 0.340 nan 8.380 nan 0.000 0.526 229 S N 1.661 117.370 115.700 0.016 0.000 2.759 229 S HA 0.556 5.026 4.470 -0.000 0.000 0.310 229 S C -0.308 174.298 174.600 0.011 0.000 1.123 229 S CA -0.917 57.290 58.200 0.012 0.000 0.959 229 S CB 1.164 64.375 63.200 0.017 0.000 1.172 229 S HN 0.419 nan 8.310 nan 0.000 0.539 230 L N 1.878 123.105 121.223 0.007 0.000 2.562 230 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 230 L C 1.205 178.093 176.870 0.030 0.000 1.167 230 L CA 1.945 56.789 54.840 0.006 0.000 0.917 230 L CB -0.719 41.340 42.059 0.000 0.000 1.187 230 L HN 1.230 nan 8.230 nan 0.000 0.482 231 G N 2.578 111.407 108.800 0.048 0.000 2.159 231 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.256 231 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.256 231 G C 0.144 175.147 174.900 0.172 0.000 0.977 231 G CA 0.414 45.575 45.100 0.101 0.000 0.652 231 G HN 1.373 nan 8.290 nan 0.000 0.531 232 S N -1.570 114.238 115.700 0.179 0.000 2.643 232 S HA 0.857 5.327 4.470 -0.000 0.000 0.270 232 S C -0.948 173.772 174.600 0.201 0.000 1.166 232 S CA -0.622 57.715 58.200 0.229 0.000 0.815 232 S CB 2.253 65.523 63.200 0.117 0.000 1.139 232 S HN 0.732 nan 8.310 nan 0.000 0.472 233 M N 1.047 120.778 119.600 0.218 0.000 2.365 233 M HA 0.441 4.921 4.480 -0.000 0.000 0.287 233 M C -1.234 175.118 176.300 0.087 0.000 1.154 233 M CA -0.301 55.085 55.300 0.144 0.000 0.941 233 M CB 2.976 35.692 32.600 0.194 0.000 1.704 233 M HN 0.862 nan 8.290 nan 0.000 0.479 234 R N 3.703 124.224 120.500 0.035 0.000 2.310 234 R HA 0.775 5.115 4.340 -0.000 0.000 0.324 234 R C -1.753 174.533 176.300 -0.024 0.000 0.955 234 R CA -0.225 55.872 56.100 -0.005 0.000 0.830 234 R CB 0.829 31.123 30.300 -0.011 0.000 1.154 234 R HN 0.707 nan 8.270 nan 0.000 0.458 235 I N 2.927 123.466 120.570 -0.051 0.000 2.740 235 I HA 0.379 4.549 4.170 -0.000 0.000 0.303 235 I C -0.437 175.620 176.117 -0.101 0.000 1.044 235 I CA -1.015 60.240 61.300 -0.074 0.000 1.064 235 I CB 2.267 40.216 38.000 -0.084 0.000 1.249 235 I HN 0.437 nan 8.210 nan 0.000 0.433 236 K N 4.505 124.849 120.400 -0.093 0.000 2.307 236 K HA 0.401 4.720 4.320 -0.000 0.000 0.263 236 K C -1.054 175.481 176.600 -0.108 0.000 0.973 236 K CA -0.639 55.592 56.287 -0.094 0.000 0.846 236 K CB 0.949 33.412 32.500 -0.062 0.000 1.100 236 K HN 0.545 nan 8.250 nan 0.000 0.438 237 N N 1.614 120.226 118.700 -0.146 0.000 2.495 237 N HA 0.015 4.755 4.740 -0.000 0.000 0.280 237 N C 1.149 176.629 175.510 -0.050 0.000 1.168 237 N CA -0.056 52.910 53.050 -0.139 0.000 0.978 237 N CB 1.592 39.881 38.487 -0.330 0.000 1.191 237 N HN 0.699 nan 8.380 nan 0.000 0.497 238 T N -2.051 112.503 114.554 -0.000 0.000 2.759 238 T HA -0.223 4.126 4.350 -0.000 0.000 0.269 238 T C 1.052 175.763 174.700 0.018 0.000 1.042 238 T CA 1.503 63.610 62.100 0.012 0.000 1.140 238 T CB -0.294 68.589 68.868 0.025 0.000 0.864 238 T HN 0.618 nan 8.240 nan 0.000 0.455 239 D N 1.525 121.953 120.400 0.046 0.000 2.310 239 D HA 0.125 4.765 4.640 -0.000 0.000 0.212 239 D C 1.761 178.069 176.300 0.013 0.000 0.965 239 D CA 1.096 55.123 54.000 0.044 0.000 0.879 239 D CB -0.875 39.985 40.800 0.099 0.000 0.921 239 D HN 0.742 nan 8.370 nan 0.000 0.510 240 G N -0.464 108.335 108.800 -0.003 0.000 2.211 240 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.201 240 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.201 240 G C 0.312 175.200 174.900 -0.019 0.000 0.997 240 G CA 0.198 45.289 45.100 -0.014 0.000 0.652 240 G HN 0.688 nan 8.290 nan 0.000 0.500 241 S N 0.836 116.529 115.700 -0.011 0.000 2.617 241 S HA 0.795 5.264 4.470 -0.000 0.000 0.269 241 S C 0.182 174.741 174.600 -0.068 0.000 1.292 241 S CA -0.644 57.562 58.200 0.009 0.000 1.010 241 S CB 1.956 65.269 63.200 0.189 0.000 0.944 241 S HN 0.336 nan 8.310 nan 0.000 0.536 242 I N 1.373 121.885 120.570 -0.096 0.000 2.460 242 I HA 0.444 4.614 4.170 -0.000 0.000 0.298 242 I C -0.032 175.983 176.117 -0.170 0.000 0.989 242 I CA -0.430 60.786 61.300 -0.140 0.000 1.173 242 I CB 1.663 39.572 38.000 -0.152 0.000 1.338 242 I HN 0.643 nan 8.210 nan 0.000 0.456 243 S N 6.218 121.814 115.700 -0.173 0.000 2.561 243 S HA 0.618 5.087 4.470 -0.000 0.000 0.303 243 S C -0.410 174.103 174.600 -0.144 0.000 1.110 243 S CA -0.556 57.536 58.200 -0.180 0.000 1.034 243 S CB 1.481 64.562 63.200 -0.199 0.000 1.010 243 S HN 0.330 nan 8.310 nan 0.000 0.482 244 L N 4.871 125.991 121.223 -0.173 0.000 2.313 244 L HA 0.548 4.888 4.340 -0.000 0.000 0.273 244 L C -0.773 176.081 176.870 -0.027 0.000 1.028 244 L CA -0.280 54.518 54.840 -0.069 0.000 0.871 244 L CB 0.345 42.379 42.059 -0.041 0.000 1.242 244 L HN 0.482 nan 8.230 nan 0.000 0.434 245 I N 4.553 125.118 120.570 -0.009 0.000 2.392 245 I HA 0.439 4.608 4.170 -0.000 0.000 0.295 245 I C 0.162 176.194 176.117 -0.142 0.000 0.985 245 I CA -0.753 60.487 61.300 -0.100 0.000 1.221 245 I CB 1.929 39.873 38.000 -0.094 0.000 1.366 245 I HN 0.494 nan 8.210 nan 0.000 0.467 246 I N 1.695 122.083 120.570 -0.303 0.000 2.460 246 I HA 0.554 4.723 4.170 -0.000 0.000 0.298 246 I C -1.473 174.335 176.117 -0.516 0.000 0.989 246 I CA -0.439 60.729 61.300 -0.220 0.000 1.173 246 I CB 1.621 39.565 38.000 -0.094 0.000 1.338 246 I HN 0.291 nan 8.210 nan 0.000 0.456 247 F N 4.938 124.870 119.950 -0.031 0.000 2.513 247 F HA 0.460 4.986 4.527 -0.000 0.000 0.358 247 F C -1.948 173.852 175.800 -0.000 0.000 1.118 247 F CA -1.726 56.248 58.000 -0.044 0.000 1.037 247 F CB 1.332 40.225 39.000 -0.179 0.000 1.276 247 F HN 0.368 nan 8.300 nan 0.000 0.446 248 P HA -0.044 nan 4.420 nan 0.000 0.233 248 P C 0.357 177.742 177.300 0.142 0.000 1.167 248 P CA 0.671 63.850 63.100 0.132 0.000 0.770 248 P CB 0.417 32.200 31.700 0.138 0.000 0.837 249 S N 0.265 116.085 115.700 0.199 0.000 2.489 249 S HA 0.351 4.820 4.470 -0.000 0.000 0.291 249 S C -1.700 172.931 174.600 0.052 0.000 1.151 249 S CA -1.993 56.307 58.200 0.167 0.000 1.082 249 S CB 0.765 64.171 63.200 0.344 0.000 1.019 249 S HN -0.090 nan 8.310 nan 0.000 0.492 250 P HA 0.012 nan 4.420 nan 0.000 0.231 250 P C 0.332 177.501 177.300 -0.218 0.000 1.168 250 P CA 0.749 63.699 63.100 -0.250 0.000 0.779 250 P CB -0.022 31.419 31.700 -0.432 0.000 0.844 251 Y N -1.581 118.805 120.300 0.142 0.000 2.420 251 Y HA 0.038 4.588 4.550 -0.000 0.000 0.292 251 Y C 1.285 177.332 175.900 0.245 0.000 1.119 251 Y CA 0.379 58.576 58.100 0.161 0.000 1.229 251 Y CB -0.668 37.886 38.460 0.157 0.000 1.026 251 Y HN -0.095 nan 8.280 nan 0.000 0.554 252 Y N 0.656 121.096 120.300 0.235 0.000 2.863 252 Y HA 0.535 5.085 4.550 -0.000 0.000 0.348 252 Y C -0.597 175.380 175.900 0.129 0.000 1.028 252 Y CA -2.074 56.146 58.100 0.199 0.000 1.213 252 Y CB 0.748 39.381 38.460 0.289 0.000 1.120 252 Y HN -0.203 nan 8.280 nan 0.000 0.598 253 S N 7.186 122.889 115.700 0.006 0.000 2.577 253 S HA 0.537 5.006 4.470 -0.000 0.000 0.294 253 S C -2.766 171.686 174.600 -0.246 0.000 1.161 253 S CA -1.382 56.712 58.200 -0.176 0.000 1.143 253 S CB 0.002 63.155 63.200 -0.078 0.000 0.991 253 S HN 0.475 nan 8.310 nan 0.000 0.475 254 P HA 0.109 nan 4.420 nan 0.000 0.260 254 P C -0.156 176.989 177.300 -0.258 0.000 1.172 254 P CA 0.109 62.999 63.100 -0.350 0.000 0.760 254 P CB 0.618 32.032 31.700 -0.477 0.000 0.773 255 A N 3.651 126.265 122.820 -0.343 0.000 2.460 255 A HA 0.226 4.546 4.320 -0.000 0.000 0.258 255 A C 0.136 177.582 177.584 -0.231 0.000 1.300 255 A CA -0.377 51.510 52.037 -0.250 0.000 0.913 255 A CB -0.748 18.122 19.000 -0.217 0.000 1.031 255 A HN 0.423 nan 8.150 nan 0.000 0.512 256 F N 1.845 121.753 119.950 -0.070 0.000 2.578 256 F HA 0.247 4.774 4.527 -0.000 0.000 0.376 256 F C 1.603 177.379 175.800 -0.040 0.000 1.085 256 F CA 0.824 58.797 58.000 -0.045 0.000 1.260 256 F CB 0.494 39.468 39.000 -0.043 0.000 1.095 256 F HN 0.216 nan 8.300 nan 0.000 0.573 257 T N 0.319 114.958 114.554 0.142 0.000 2.902 257 T HA 0.282 4.632 4.350 -0.000 0.000 0.280 257 T C -0.189 174.555 174.700 0.073 0.000 0.992 257 T CA -1.270 60.874 62.100 0.075 0.000 1.015 257 T CB 1.095 69.988 68.868 0.042 0.000 1.044 257 T HN 0.602 nan 8.240 nan 0.000 0.520 258 K N 0.107 120.532 120.400 0.042 0.000 2.511 258 K HA 0.295 4.615 4.320 -0.000 0.000 0.280 258 K C 1.401 178.017 176.600 0.026 0.000 1.008 258 K CA 1.241 57.544 56.287 0.027 0.000 1.050 258 K CB -0.705 31.805 32.500 0.016 0.000 0.889 258 K HN 1.099 nan 8.250 nan 0.000 0.484 259 G N 2.702 111.512 108.800 0.016 0.000 2.213 259 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 259 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 259 G C -0.265 174.645 174.900 0.016 0.000 0.991 259 G CA 0.065 45.172 45.100 0.012 0.000 0.629 259 G HN 0.668 nan 8.290 nan 0.000 0.517 260 E N 1.048 121.268 120.200 0.033 0.000 2.366 260 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 260 E C 0.046 176.629 176.600 -0.029 0.000 1.051 260 E CA -0.320 56.106 56.400 0.042 0.000 0.884 260 E CB 0.623 30.411 29.700 0.145 0.000 1.006 260 E HN 0.030 nan 8.360 nan 0.000 0.417 261 K N 1.612 121.990 120.400 -0.036 0.000 2.143 261 K HA 0.370 4.690 4.320 -0.000 0.000 0.272 261 K C -0.198 176.298 176.600 -0.173 0.000 1.001 261 K CA -0.389 55.851 56.287 -0.078 0.000 0.915 261 K CB 1.338 33.817 32.500 -0.035 0.000 1.047 261 K HN 0.399 nan 8.250 nan 0.000 0.458 262 V N -1.589 118.199 119.914 -0.209 0.000 3.181 262 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 262 V C -0.955 175.058 176.094 -0.136 0.000 1.214 262 V CA -1.132 60.989 62.300 -0.299 0.000 1.053 262 V CB 2.475 33.979 31.823 -0.532 0.000 1.069 262 V HN 0.489 nan 8.190 nan 0.000 0.441 263 D N 1.404 121.748 120.400 -0.094 0.000 2.350 263 D HA 0.726 5.365 4.640 -0.000 0.000 0.245 263 D C -0.854 175.463 176.300 0.029 0.000 1.036 263 D CA -0.092 53.903 54.000 -0.009 0.000 0.848 263 D CB 2.143 42.950 40.800 0.011 0.000 1.307 263 D HN 0.650 nan 8.370 nan 0.000 0.469 264 L N 2.108 123.374 121.223 0.071 0.000 2.333 264 L HA 0.481 4.821 4.340 -0.000 0.000 0.280 264 L C -0.390 176.524 176.870 0.074 0.000 1.004 264 L CA -0.718 54.183 54.840 0.102 0.000 0.820 264 L CB 1.136 43.291 42.059 0.161 0.000 1.247 264 L HN 0.162 nan 8.230 nan 0.000 0.416 265 N N 0.995 119.730 118.700 0.058 0.000 2.726 265 N HA 0.246 4.985 4.740 -0.000 0.000 0.253 265 N C -0.627 174.883 175.510 0.001 0.000 1.530 265 N CA -0.186 52.872 53.050 0.014 0.000 0.772 265 N CB 1.703 40.213 38.487 0.039 0.000 1.220 265 N HN 0.512 nan 8.380 nan 0.000 0.508 266 T N -0.670 113.861 114.554 -0.038 0.000 2.841 266 T HA 0.512 4.862 4.350 -0.000 0.000 0.276 266 T C -1.218 173.360 174.700 -0.203 0.000 1.003 266 T CA -0.492 61.570 62.100 -0.064 0.000 0.995 266 T CB 0.859 69.715 68.868 -0.020 0.000 1.260 266 T HN -0.108 nan 8.240 nan 0.000 0.581 267 K N 1.906 122.189 120.400 -0.195 0.000 2.371 267 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 267 K C -0.404 176.092 176.600 -0.172 0.000 0.934 267 K CA -0.756 55.324 56.287 -0.346 0.000 0.798 267 K CB 1.974 34.178 32.500 -0.493 0.000 1.204 267 K HN 0.751 nan 8.250 nan 0.000 0.427 268 R N 0.026 120.423 120.500 -0.172 0.000 2.390 268 R HA 0.207 4.546 4.340 -0.000 0.000 0.291 268 R C 0.610 176.951 176.300 0.069 0.000 1.070 268 R CA -0.164 55.929 56.100 -0.011 0.000 1.014 268 R CB 0.289 30.608 30.300 0.032 0.000 1.007 268 R HN 0.643 nan 8.270 nan 0.000 0.466 269 T N -0.589 114.052 114.554 0.146 0.000 3.057 269 T HA 0.052 4.401 4.350 -0.000 0.000 0.254 269 T C 0.292 175.065 174.700 0.121 0.000 1.094 269 T CA 0.395 62.605 62.100 0.184 0.000 1.088 269 T CB -0.149 68.773 68.868 0.091 0.000 0.934 269 T HN 0.793 nan 8.240 nan 0.000 0.497 270 K N -0.398 120.067 120.400 0.109 0.000 2.617 270 K HA 0.448 4.767 4.320 -0.000 0.000 0.293 270 K C -1.426 175.241 176.600 0.111 0.000 1.034 270 K CA -1.263 55.056 56.287 0.053 0.000 0.884 270 K CB 1.122 33.572 32.500 -0.084 0.000 1.541 270 K HN -0.098 nan 8.250 nan 0.000 0.409 271 K N 1.232 121.671 120.400 0.066 0.000 2.485 271 K HA 0.085 4.405 4.320 -0.000 0.000 0.277 271 K C -0.490 176.197 176.600 0.145 0.000 0.990 271 K CA 0.130 56.468 56.287 0.085 0.000 0.994 271 K CB 0.564 33.093 32.500 0.047 0.000 0.906 271 K HN 0.577 nan 8.250 nan 0.000 0.488 272 S N 2.319 118.045 115.700 0.044 0.000 2.600 272 S HA 0.116 4.585 4.470 -0.000 0.000 0.265 272 S C -0.388 174.064 174.600 -0.246 0.000 1.325 272 S CA -0.542 57.530 58.200 -0.213 0.000 1.002 272 S CB 1.084 63.905 63.200 -0.632 0.000 0.921 272 S HN 0.538 nan 8.310 nan 0.000 0.554 273 Q N 0.130 119.677 119.800 -0.423 0.000 2.423 273 Q HA 0.365 4.705 4.340 -0.000 0.000 0.278 273 Q C -1.306 174.475 176.000 -0.366 0.000 1.097 273 Q CA -0.663 55.006 55.803 -0.223 0.000 0.809 273 Q CB 1.716 30.479 28.738 0.041 0.000 1.391 273 Q HN 0.652 nan 8.270 nan 0.000 0.428 274 H N 1.522 120.544 119.070 -0.079 0.000 2.581 274 H HA 0.198 4.754 4.556 -0.000 0.000 0.308 274 H C -0.037 175.292 175.328 0.001 0.000 1.040 274 H CA -0.160 55.897 56.048 0.015 0.000 1.231 274 H CB 1.180 30.992 29.762 0.083 0.000 1.396 274 H HN 0.729 nan 8.280 nan 0.000 0.467 275 T N -0.117 114.480 114.554 0.072 0.000 2.754 275 T HA 0.009 4.358 4.350 -0.000 0.000 0.286 275 T C 1.679 176.418 174.700 0.066 0.000 0.997 275 T CA -0.190 61.941 62.100 0.051 0.000 0.982 275 T CB 0.838 69.714 68.868 0.014 0.000 1.027 275 T HN 0.528 nan 8.240 nan 0.000 0.529 276 S N -0.065 115.660 115.700 0.042 0.000 2.423 276 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 276 S C 1.512 176.132 174.600 0.032 0.000 1.014 276 S CA 0.788 59.009 58.200 0.035 0.000 0.965 276 S CB -0.663 62.551 63.200 0.023 0.000 0.785 276 S HN 0.810 nan 8.310 nan 0.000 0.495 277 E N 1.396 121.613 120.200 0.028 0.000 2.418 277 E HA 0.296 4.646 4.350 -0.000 0.000 0.197 277 E C 1.359 177.979 176.600 0.033 0.000 1.026 277 E CA 0.552 56.966 56.400 0.023 0.000 0.862 277 E CB -0.522 29.185 29.700 0.012 0.000 0.799 277 E HN 0.677 nan 8.360 nan 0.000 0.518 278 G N 0.931 109.764 108.800 0.055 0.000 2.134 278 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.209 278 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.209 278 G C 0.382 175.330 174.900 0.080 0.000 0.993 278 G CA 0.240 45.391 45.100 0.085 0.000 0.669 278 G HN 0.381 nan 8.290 nan 0.000 0.519 279 T N -2.142 112.436 114.554 0.042 0.000 2.928 279 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 279 T C -0.414 174.269 174.700 -0.028 0.000 1.008 279 T CA -0.824 61.279 62.100 0.004 0.000 1.057 279 T CB 2.524 71.374 68.868 -0.031 0.000 1.018 279 T HN 0.669 nan 8.240 nan 0.000 0.493 280 Y N 1.647 121.803 120.300 -0.241 0.000 2.331 280 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 280 Y C -0.627 175.009 175.900 -0.440 0.000 0.976 280 Y CA -1.573 56.281 58.100 -0.411 0.000 1.137 280 Y CB 0.719 38.919 38.460 -0.434 0.000 1.172 280 Y HN 0.634 nan 8.280 nan 0.000 0.478 281 I N 5.877 125.982 120.570 -0.775 0.000 2.441 281 I HA 0.316 4.485 4.170 -0.000 0.000 0.295 281 I C -0.618 174.843 176.117 -1.093 0.000 0.994 281 I CA -0.848 59.977 61.300 -0.791 0.000 1.144 281 I CB 1.344 38.917 38.000 -0.710 0.000 1.314 281 I HN 0.510 nan 8.210 nan 0.000 0.445 282 H N 5.673 124.307 119.070 -0.726 0.000 2.469 282 H HA 0.410 4.966 4.556 -0.000 0.000 0.342 282 H C -1.268 173.652 175.328 -0.680 0.000 1.115 282 H CA -0.449 55.269 56.048 -0.551 0.000 1.204 282 H CB 1.777 31.361 29.762 -0.295 0.000 1.492 282 H HN 0.339 nan 8.280 nan 0.000 0.499 283 F N 2.370 122.318 119.950 -0.004 0.000 2.347 283 F HA 0.305 4.832 4.527 -0.001 0.000 0.366 283 F C 0.518 176.303 175.800 -0.026 0.000 1.107 283 F CA -0.554 57.426 58.000 -0.034 0.000 1.058 283 F CB 1.153 40.122 39.000 -0.051 0.000 1.236 283 F HN 0.356 nan 8.300 nan 0.000 0.456 284 Q N 2.476 122.310 119.800 0.057 0.000 2.495 284 Q HA 0.713 5.053 4.340 -0.000 0.000 0.283 284 Q C -1.320 174.624 176.000 -0.094 0.000 1.097 284 Q CA -1.222 54.575 55.803 -0.010 0.000 0.836 284 Q CB 3.469 32.181 28.738 -0.044 0.000 1.426 284 Q HN 0.672 nan 8.270 nan 0.000 0.459 285 I N 0.621 121.107 120.570 -0.139 0.000 2.512 285 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 285 I C -0.749 175.203 176.117 -0.276 0.000 1.069 285 I CA 0.094 61.224 61.300 -0.283 0.000 1.056 285 I CB 1.355 39.152 38.000 -0.339 0.000 1.229 285 I HN 0.783 nan 8.210 nan 0.000 0.429 286 S N 4.575 119.932 115.700 -0.571 0.000 3.538 286 S HA -0.099 4.371 4.470 -0.000 0.000 0.640 286 S C 0.597 175.244 174.600 0.079 0.000 2.388 286 S CA 1.159 59.184 58.200 -0.291 0.000 2.560 286 S CB -1.122 62.263 63.200 0.307 0.000 0.328 286 S HN 2.550 nan 8.310 nan 0.000 1.791 287 G N -0.899 108.166 108.800 0.441 0.000 2.165 287 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.226 287 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.226 287 G C -0.151 174.949 174.900 0.333 0.000 1.035 287 G CA 0.104 45.402 45.100 0.331 0.000 0.744 287 G HN 1.469 nan 8.290 nan 0.000 0.501 288 V N 1.078 121.302 119.914 0.517 0.000 2.459 288 V HA 0.906 5.025 4.120 -0.000 0.000 0.295 288 V C 0.657 176.948 176.094 0.328 0.000 1.029 288 V CA 0.413 62.912 62.300 0.331 0.000 0.874 288 V CB 1.799 33.803 31.823 0.302 0.000 0.985 288 V HN 0.904 nan 8.190 nan 0.000 0.438 289 T N 0.842 115.492 114.554 0.159 0.000 2.812 289 T HA 0.506 4.855 4.350 -0.000 0.000 0.294 289 T C -0.499 174.263 174.700 0.103 0.000 1.159 289 T CA -1.079 61.144 62.100 0.205 0.000 1.008 289 T CB 1.527 70.479 68.868 0.140 0.000 1.289 289 T HN 0.677 nan 8.240 nan 0.000 0.514 290 N N -0.509 118.318 118.700 0.211 0.000 2.381 290 N HA 0.268 5.008 4.740 -0.000 0.000 0.254 290 N C 0.963 176.509 175.510 0.061 0.000 1.264 290 N CA -0.087 53.057 53.050 0.157 0.000 0.942 290 N CB 0.032 38.655 38.487 0.227 0.000 1.190 290 N HN 0.865 nan 8.380 nan 0.000 0.495 291 T N -3.995 110.582 114.554 0.038 0.000 3.219 291 T HA 0.069 4.419 4.350 -0.000 0.000 0.249 291 T C -0.034 174.685 174.700 0.031 0.000 1.099 291 T CA -0.297 61.816 62.100 0.021 0.000 0.988 291 T CB -0.792 68.079 68.868 0.005 0.000 0.999 291 T HN 0.553 nan 8.240 nan 0.000 0.550 292 E N 2.195 122.422 120.200 0.044 0.000 2.417 292 E HA 0.160 4.510 4.350 -0.000 0.000 0.261 292 E C -0.001 176.618 176.600 0.032 0.000 1.000 292 E CA -0.054 56.369 56.400 0.038 0.000 0.919 292 E CB 0.532 30.258 29.700 0.044 0.000 0.955 292 E HN 0.242 nan 8.360 nan 0.000 0.455 293 K N 2.323 122.738 120.400 0.025 0.000 2.139 293 K HA 0.469 4.788 4.320 -0.000 0.000 0.243 293 K C 0.040 176.654 176.600 0.022 0.000 0.983 293 K CA -0.763 55.537 56.287 0.022 0.000 0.890 293 K CB 1.109 33.618 32.500 0.015 0.000 1.090 293 K HN 0.376 nan 8.250 nan 0.000 0.445 294 L N 1.917 123.153 121.223 0.023 0.000 2.360 294 L HA 0.236 4.576 4.340 -0.000 0.000 0.271 294 L C -1.259 175.621 176.870 0.016 0.000 1.057 294 L CA -1.898 52.956 54.840 0.022 0.000 0.803 294 L CB 0.879 42.955 42.059 0.028 0.000 1.207 294 L HN 0.345 nan 8.230 nan 0.000 0.445 295 P HA -0.111 nan 4.420 nan 0.000 0.216 295 P C -0.266 177.039 177.300 0.007 0.000 1.150 295 P CA 1.205 64.312 63.100 0.011 0.000 0.843 295 P CB 0.136 31.843 31.700 0.012 0.000 0.787 296 T N -6.245 108.314 114.554 0.009 0.000 2.923 296 T HA 0.494 4.844 4.350 -0.000 0.000 0.311 296 T C -3.166 171.538 174.700 0.006 0.000 1.183 296 T CA -2.420 59.683 62.100 0.004 0.000 1.020 296 T CB 1.487 70.357 68.868 0.004 0.000 1.165 296 T HN -0.348 nan 8.240 nan 0.000 0.482 297 P HA 0.398 nan 4.420 nan 0.000 0.268 297 P C -0.478 176.823 177.300 0.002 0.000 1.205 297 P CA -0.456 62.637 63.100 -0.011 0.000 0.771 297 P CB 0.237 31.909 31.700 -0.047 0.000 0.858 298 I N -1.921 118.664 120.570 0.025 0.000 2.892 298 I HA 0.604 4.774 4.170 -0.000 0.000 0.306 298 I C -0.493 175.658 176.117 0.057 0.000 1.078 298 I CA -1.177 60.148 61.300 0.043 0.000 1.032 298 I CB 2.685 40.721 38.000 0.059 0.000 1.229 298 I HN 0.149 nan 8.210 nan 0.000 0.435 299 E N 4.145 124.389 120.200 0.073 0.000 2.133 299 E HA 0.468 4.818 4.350 -0.000 0.000 0.274 299 E C -1.207 175.518 176.600 0.208 0.000 0.930 299 E CA -0.842 55.621 56.400 0.105 0.000 0.770 299 E CB 1.626 31.391 29.700 0.108 0.000 1.104 299 E HN 0.589 nan 8.360 nan 0.000 0.403 300 L N 5.795 127.202 121.223 0.307 0.000 2.453 300 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 300 L C -1.991 175.121 176.870 0.403 0.000 1.182 300 L CA -1.808 53.234 54.840 0.337 0.000 0.858 300 L CB 0.108 42.373 42.059 0.343 0.000 1.120 300 L HN 0.413 nan 8.230 nan 0.000 0.474 301 P HA 0.103 nan 4.420 nan 0.000 0.263 301 P C -0.785 176.546 177.300 0.050 0.000 1.601 301 P CA -0.205 62.970 63.100 0.124 0.000 1.161 301 P CB 0.252 32.001 31.700 0.082 0.000 1.730 302 L N 3.615 124.807 121.223 -0.052 0.000 2.272 302 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 302 L C -0.295 176.413 176.870 -0.269 0.000 1.032 302 L CA -0.132 54.548 54.840 -0.266 0.000 0.810 302 L CB 0.741 42.357 42.059 -0.738 0.000 1.205 302 L HN 0.042 nan 8.230 nan 0.000 0.422 303 K N 4.664 124.947 120.400 -0.195 0.000 2.413 303 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 303 K C -1.447 175.027 176.600 -0.209 0.000 0.946 303 K CA -0.751 55.436 56.287 -0.167 0.000 0.823 303 K CB 2.231 34.678 32.500 -0.087 0.000 1.109 303 K HN 0.423 nan 8.250 nan 0.000 0.427 304 V N 3.765 123.523 119.914 -0.259 0.000 2.513 304 V HA 0.412 4.532 4.120 -0.000 0.000 0.299 304 V C -0.397 175.552 176.094 -0.242 0.000 1.035 304 V CA -0.886 61.214 62.300 -0.332 0.000 0.889 304 V CB 1.667 33.131 31.823 -0.598 0.000 0.988 304 V HN 0.595 nan 8.190 nan 0.000 0.440 305 K N 3.243 123.499 120.400 -0.241 0.000 2.397 305 K HA 0.687 5.006 4.320 -0.000 0.000 0.253 305 K C -1.409 175.058 176.600 -0.222 0.000 0.932 305 K CA -0.634 55.546 56.287 -0.178 0.000 0.795 305 K CB 2.591 35.006 32.500 -0.143 0.000 1.159 305 K HN 0.393 nan 8.250 nan 0.000 0.424 306 V N 4.103 123.912 119.914 -0.176 0.000 2.407 306 V HA 0.211 4.331 4.120 -0.000 0.000 0.291 306 V C 0.147 176.135 176.094 -0.177 0.000 1.018 306 V CA -0.696 61.441 62.300 -0.271 0.000 0.842 306 V CB 0.680 32.386 31.823 -0.194 0.000 0.996 306 V HN 0.843 nan 8.190 nan 0.000 0.426 307 H N 3.749 122.779 119.070 -0.067 0.000 2.741 307 H HA -0.243 4.313 4.556 -0.000 0.000 0.305 307 H C 1.514 176.819 175.328 -0.040 0.000 1.169 307 H CA 1.359 57.379 56.048 -0.046 0.000 1.144 307 H CB -1.292 28.450 29.762 -0.033 0.000 1.397 307 H HN 1.392 nan 8.280 nan 0.000 0.409 308 G N -0.739 108.070 108.800 0.015 0.000 2.336 308 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.233 308 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.233 308 G C 0.376 175.272 174.900 -0.006 0.000 1.053 308 G CA 0.408 45.512 45.100 0.005 0.000 0.625 308 G HN 0.465 nan 8.290 nan 0.000 0.511 309 K N 1.682 122.086 120.400 0.006 0.000 2.276 309 K HA 0.334 4.654 4.320 -0.000 0.000 0.283 309 K C -0.535 176.050 176.600 -0.026 0.000 1.044 309 K CA -0.557 55.729 56.287 -0.003 0.000 0.944 309 K CB 0.929 33.438 32.500 0.014 0.000 1.012 309 K HN 0.186 nan 8.250 nan 0.000 0.472 310 D N 1.656 122.039 120.400 -0.028 0.000 2.434 310 D HA -0.047 4.593 4.640 -0.000 0.000 0.252 310 D C -0.671 175.611 176.300 -0.030 0.000 1.185 310 D CA 0.662 54.638 54.000 -0.040 0.000 0.886 310 D CB 0.847 41.627 40.800 -0.033 0.000 1.148 310 D HN 0.273 nan 8.370 nan 0.000 0.483 311 S N 4.113 119.792 115.700 -0.036 0.000 2.437 311 S HA 0.456 4.926 4.470 -0.000 0.000 0.305 311 S C -2.388 172.241 174.600 0.048 0.000 1.109 311 S CA -1.426 56.790 58.200 0.027 0.000 1.099 311 S CB 1.365 64.629 63.200 0.107 0.000 1.004 311 S HN 0.295 nan 8.310 nan 0.000 0.475 312 P HA 0.210 nan 4.420 nan 0.000 0.272 312 P C -0.841 176.477 177.300 0.030 0.000 1.223 312 P CA -0.410 62.688 63.100 -0.003 0.000 0.784 312 P CB 0.571 32.247 31.700 -0.039 0.000 0.923 313 L N 1.806 123.018 121.223 -0.018 0.000 2.343 313 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 313 L C 0.901 177.732 176.870 -0.065 0.000 1.056 313 L CA -0.499 54.331 54.840 -0.017 0.000 0.804 313 L CB 0.796 42.804 42.059 -0.084 0.000 1.203 313 L HN 0.305 nan 8.230 nan 0.000 0.440 314 K N 2.200 122.545 120.400 -0.090 0.000 2.443 314 K HA 0.342 4.662 4.320 -0.000 0.000 0.252 314 K C -1.300 175.246 176.600 -0.090 0.000 0.933 314 K CA -0.807 55.321 56.287 -0.264 0.000 0.792 314 K CB 1.689 33.897 32.500 -0.486 0.000 1.185 314 K HN 0.379 nan 8.250 nan 0.000 0.425 315 Y N -0.831 119.526 120.300 0.095 0.000 3.825 315 Y HA -0.283 4.267 4.550 -0.000 0.000 0.221 315 Y C -0.512 175.494 175.900 0.178 0.000 1.195 315 Y CA 0.447 58.605 58.100 0.096 0.000 1.699 315 Y CB -1.978 36.520 38.460 0.063 0.000 1.531 315 Y HN 0.669 nan 8.280 nan 0.000 0.640 316 W N 5.547 126.902 121.300 0.092 0.000 2.529 316 W HA 0.253 4.913 4.660 -0.000 0.000 0.319 316 W C -1.855 174.666 176.519 0.003 0.000 1.362 316 W CA -1.516 55.862 57.345 0.055 0.000 1.348 316 W CB 0.952 30.438 29.460 0.044 0.000 1.403 316 W HN 0.046 nan 8.180 nan 0.000 0.519 317 P HA 0.134 nan 4.420 nan 0.000 0.272 317 P C -1.182 175.589 177.300 -0.883 0.000 1.240 317 P CA 0.226 62.944 63.100 -0.637 0.000 0.791 317 P CB 1.357 32.618 31.700 -0.733 0.000 0.978 318 K N 0.919 120.920 120.400 -0.666 0.000 2.123 318 K HA 0.497 4.816 4.320 -0.000 0.000 0.259 318 K C -0.495 175.696 176.600 -0.682 0.000 0.960 318 K CA -0.441 55.555 56.287 -0.485 0.000 0.872 318 K CB 0.798 33.159 32.500 -0.232 0.000 1.079 318 K HN 0.317 nan 8.250 nan 0.000 0.440 319 F N 0.800 120.645 119.950 -0.175 0.000 2.443 319 F HA 0.119 4.645 4.527 -0.001 0.000 0.335 319 F C 1.151 176.899 175.800 -0.086 0.000 1.104 319 F CA -0.452 57.465 58.000 -0.138 0.000 1.013 319 F CB 1.477 40.390 39.000 -0.145 0.000 1.136 319 F HN 0.604 nan 8.300 nan 0.000 0.470 320 D N 1.031 121.483 120.400 0.086 0.000 2.388 320 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 320 D C 0.230 176.564 176.300 0.057 0.000 1.035 320 D CA 0.631 54.655 54.000 0.041 0.000 0.875 320 D CB 0.355 41.152 40.800 -0.004 0.000 0.984 320 D HN 0.356 nan 8.370 nan 0.000 0.508 321 K N 0.526 120.978 120.400 0.086 0.000 2.237 321 K HA 0.085 4.404 4.320 -0.000 0.000 0.270 321 K C 0.916 177.540 176.600 0.040 0.000 1.015 321 K CA -0.300 56.021 56.287 0.056 0.000 0.949 321 K CB 1.685 34.218 32.500 0.055 0.000 0.976 321 K HN -0.213 nan 8.250 nan 0.000 0.472 322 K N 2.146 122.564 120.400 0.031 0.000 2.025 322 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 322 K C 0.201 176.806 176.600 0.009 0.000 1.049 322 K CA 1.540 57.841 56.287 0.024 0.000 0.933 322 K CB 0.200 32.718 32.500 0.030 0.000 0.714 322 K HN 0.629 nan 8.250 nan 0.000 0.438 323 Q N -0.349 119.457 119.800 0.010 0.000 2.413 323 Q HA 0.592 4.931 4.340 -0.000 0.000 0.276 323 Q C -1.224 174.760 176.000 -0.027 0.000 1.099 323 Q CA -0.988 54.808 55.803 -0.011 0.000 0.814 323 Q CB 2.000 30.745 28.738 0.011 0.000 1.379 323 Q HN 0.070 nan 8.270 nan 0.000 0.436 324 L N 1.094 122.272 121.223 -0.076 0.000 2.422 324 L HA 0.787 5.127 4.340 -0.000 0.000 0.264 324 L C -0.641 176.162 176.870 -0.111 0.000 0.984 324 L CA -1.256 53.527 54.840 -0.094 0.000 0.819 324 L CB 2.319 44.259 42.059 -0.198 0.000 1.330 324 L HN 0.942 nan 8.230 nan 0.000 0.410 325 A N 2.169 124.947 122.820 -0.069 0.000 2.462 325 A HA 0.336 4.656 4.320 -0.000 0.000 0.243 325 A C 1.191 178.687 177.584 -0.148 0.000 1.076 325 A CA -0.103 51.859 52.037 -0.124 0.000 0.773 325 A CB 0.125 19.133 19.000 0.014 0.000 1.010 325 A HN 0.802 nan 8.150 nan 0.000 0.493 326 I N 1.851 122.313 120.570 -0.181 0.000 2.194 326 I HA -0.341 3.828 4.170 -0.000 0.000 0.246 326 I C 2.675 178.650 176.117 -0.237 0.000 1.093 326 I CA 2.126 63.334 61.300 -0.154 0.000 1.355 326 I CB -0.349 37.633 38.000 -0.031 0.000 1.046 326 I HN 0.858 nan 8.210 nan 0.000 0.413 327 S N -0.269 115.250 115.700 -0.303 0.000 2.382 327 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 327 S C 1.962 176.458 174.600 -0.174 0.000 1.027 327 S CA 1.778 59.625 58.200 -0.588 0.000 0.991 327 S CB -1.033 62.056 63.200 -0.185 0.000 0.823 327 S HN 0.400 nan 8.310 nan 0.000 0.469 328 T N 3.259 117.781 114.554 -0.052 0.000 2.708 328 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 328 T C 1.738 176.422 174.700 -0.027 0.000 1.037 328 T CA 1.532 63.646 62.100 0.023 0.000 1.146 328 T CB -0.605 68.259 68.868 -0.007 0.000 0.865 328 T HN 0.312 nan 8.240 nan 0.000 0.435 329 L N 0.842 121.952 121.223 -0.189 0.000 2.046 329 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 329 L C 2.549 179.195 176.870 -0.373 0.000 1.077 329 L CA 1.650 56.305 54.840 -0.310 0.000 0.747 329 L CB -0.603 41.216 42.059 -0.400 0.000 0.896 329 L HN 0.320 nan 8.230 nan 0.000 0.432 330 D N -0.057 120.142 120.400 -0.335 0.000 2.097 330 D HA -0.295 4.345 4.640 -0.000 0.000 0.195 330 D C 2.046 178.368 176.300 0.037 0.000 0.989 330 D CA 1.235 55.115 54.000 -0.200 0.000 0.827 330 D CB -0.096 40.690 40.800 -0.023 0.000 0.966 330 D HN 0.236 nan 8.370 nan 0.000 0.456 331 F N 1.208 121.214 119.950 0.094 0.000 2.146 331 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 331 F C 2.081 178.006 175.800 0.208 0.000 1.096 331 F CA 1.232 59.399 58.000 0.278 0.000 1.275 331 F CB -0.159 38.953 39.000 0.187 0.000 1.008 331 F HN -0.086 nan 8.300 nan 0.000 0.480 332 E N 0.992 121.149 120.200 -0.072 0.000 2.031 332 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 332 E C 2.471 179.120 176.600 0.082 0.000 0.994 332 E CA 1.891 58.276 56.400 -0.026 0.000 0.800 332 E CB -0.707 29.079 29.700 0.144 0.000 0.752 332 E HN 0.511 nan 8.360 nan 0.000 0.447 333 I N 0.988 121.542 120.570 -0.027 0.000 2.127 333 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 333 I C 2.689 178.703 176.117 -0.172 0.000 1.075 333 I CA 1.309 62.515 61.300 -0.156 0.000 1.334 333 I CB -0.351 37.376 38.000 -0.455 0.000 1.040 333 I HN 0.007 nan 8.210 nan 0.000 0.405 334 R N -0.396 119.986 120.500 -0.196 0.000 2.096 334 R HA -0.210 4.129 4.340 -0.000 0.000 0.235 334 R C 2.352 178.578 176.300 -0.124 0.000 1.127 334 R CA 1.590 57.558 56.100 -0.219 0.000 0.968 334 R CB -0.693 29.296 30.300 -0.518 0.000 0.861 334 R HN 0.449 nan 8.270 nan 0.000 0.440 335 H N 1.039 119.948 119.070 -0.269 0.000 2.387 335 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 335 H C 2.258 177.544 175.328 -0.071 0.000 1.090 335 H CA 2.036 57.937 56.048 -0.246 0.000 1.332 335 H CB 0.072 29.409 29.762 -0.710 0.000 1.386 335 H HN 0.092 nan 8.280 nan 0.000 0.516 336 Q N 0.514 120.318 119.800 0.006 0.000 2.050 336 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 336 Q C 2.211 178.229 176.000 0.031 0.000 0.980 336 Q CA 2.038 57.878 55.803 0.062 0.000 0.840 336 Q CB -0.482 28.320 28.738 0.108 0.000 0.898 336 Q HN 0.629 nan 8.270 nan 0.000 0.424 337 L N 0.299 121.495 121.223 -0.046 0.000 2.083 337 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 337 L C 2.565 179.399 176.870 -0.060 0.000 1.083 337 L CA 1.726 56.538 54.840 -0.046 0.000 0.752 337 L CB -1.150 40.777 42.059 -0.220 0.000 0.899 337 L HN 0.490 nan 8.230 nan 0.000 0.433 338 T N -3.826 110.668 114.554 -0.100 0.000 2.857 338 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 338 T C 1.808 176.460 174.700 -0.080 0.000 1.048 338 T CA 0.550 62.613 62.100 -0.062 0.000 1.139 338 T CB -0.070 68.835 68.868 0.061 0.000 0.874 338 T HN 0.201 nan 8.240 nan 0.000 0.455 339 Q N 0.636 120.341 119.800 -0.159 0.000 2.354 339 Q HA 0.169 4.509 4.340 -0.000 0.000 0.203 339 Q C 1.824 177.764 176.000 -0.101 0.000 0.933 339 Q CA 1.135 56.856 55.803 -0.138 0.000 0.901 339 Q CB -0.172 28.437 28.738 -0.216 0.000 1.007 339 Q HN 0.621 nan 8.270 nan 0.000 0.495 340 T N -0.851 113.627 114.554 -0.127 0.000 2.964 340 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 340 T C 0.959 175.349 174.700 -0.516 0.000 1.000 340 T CA 0.033 61.951 62.100 -0.304 0.000 0.992 340 T CB 0.217 68.858 68.868 -0.379 0.000 1.087 340 T HN 0.326 nan 8.240 nan 0.000 0.489 341 H N 0.410 119.404 119.070 -0.127 0.000 2.592 341 H HA 0.386 4.942 4.556 -0.000 0.000 0.279 341 H C 1.597 176.850 175.328 -0.125 0.000 1.089 341 H CA 0.193 56.161 56.048 -0.135 0.000 1.150 341 H CB 0.531 30.190 29.762 -0.173 0.000 1.575 341 H HN 0.445 nan 8.280 nan 0.000 0.547 342 G N 1.996 110.773 108.800 -0.038 0.000 2.225 342 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 342 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 342 G C 0.149 175.016 174.900 -0.055 0.000 1.024 342 G CA 0.273 45.354 45.100 -0.032 0.000 0.784 342 G HN 0.321 nan 8.290 nan 0.000 0.507 343 L N -0.571 120.572 121.223 -0.134 0.000 2.453 343 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 343 L C 1.322 178.052 176.870 -0.234 0.000 1.182 343 L CA 0.414 55.058 54.840 -0.328 0.000 0.858 343 L CB -0.241 41.473 42.059 -0.575 0.000 1.120 343 L HN 0.598 nan 8.230 nan 0.000 0.474 344 Y N 2.258 122.590 120.300 0.054 0.000 4.929 344 Y HA -0.299 4.251 4.550 -0.000 0.000 0.253 344 Y C 1.586 177.531 175.900 0.074 0.000 0.946 344 Y CA 1.227 59.375 58.100 0.080 0.000 1.905 344 Y CB -1.796 36.738 38.460 0.123 0.000 1.400 344 Y HN 0.668 nan 8.280 nan 0.000 0.531 345 R N 0.592 121.187 120.500 0.158 0.000 2.280 345 R HA 0.294 4.634 4.340 -0.000 0.000 0.195 345 R C 0.418 176.774 176.300 0.093 0.000 0.935 345 R CA 0.959 57.129 56.100 0.118 0.000 1.033 345 R CB 0.484 30.831 30.300 0.078 0.000 0.964 345 R HN 0.366 nan 8.270 nan 0.000 0.489 346 S N -1.326 114.429 115.700 0.092 0.000 2.570 346 S HA 0.114 4.584 4.470 -0.000 0.000 0.270 346 S C 0.584 175.236 174.600 0.086 0.000 1.149 346 S CA -0.756 57.490 58.200 0.077 0.000 0.837 346 S CB 1.747 64.983 63.200 0.060 0.000 1.124 346 S HN 0.061 nan 8.310 nan 0.000 0.465 347 S N 0.203 115.948 115.700 0.075 0.000 2.465 347 S HA -0.168 4.301 4.470 -0.000 0.000 0.241 347 S C 1.085 175.734 174.600 0.082 0.000 1.000 347 S CA 1.296 59.542 58.200 0.077 0.000 0.964 347 S CB -0.819 62.416 63.200 0.058 0.000 0.763 347 S HN 0.895 nan 8.310 nan 0.000 0.512 348 D N 0.786 121.238 120.400 0.087 0.000 2.340 348 D HA 0.040 4.680 4.640 -0.000 0.000 0.220 348 D C 0.067 176.482 176.300 0.191 0.000 1.039 348 D CA 0.068 54.145 54.000 0.128 0.000 0.866 348 D CB -0.045 40.811 40.800 0.093 0.000 0.913 348 D HN 0.381 nan 8.370 nan 0.000 0.523 349 K N 0.317 120.774 120.400 0.095 0.000 2.992 349 K HA 0.163 4.483 4.320 -0.000 0.000 0.178 349 K C 0.025 176.623 176.600 -0.004 0.000 1.122 349 K CA -0.105 56.181 56.287 -0.003 0.000 0.926 349 K CB 1.269 33.743 32.500 -0.044 0.000 1.121 349 K HN 0.034 nan 8.250 nan 0.000 0.610 350 T N -3.631 110.953 114.554 0.049 0.000 2.958 350 T HA 0.226 4.576 4.350 -0.000 0.000 0.256 350 T C 0.882 175.663 174.700 0.135 0.000 0.983 350 T CA -0.108 62.080 62.100 0.146 0.000 0.924 350 T CB 0.877 69.843 68.868 0.162 0.000 1.136 350 T HN 0.282 nan 8.240 nan 0.000 0.506 351 G N -0.897 107.931 108.800 0.047 0.000 3.042 351 G HA2 0.743 4.702 3.960 -0.000 0.000 0.278 351 G HA3 0.743 4.702 3.960 -0.000 0.000 0.278 351 G C -0.074 174.805 174.900 -0.036 0.000 1.371 351 G CA -0.441 44.683 45.100 0.041 0.000 1.009 351 G HN 0.951 nan 8.290 nan 0.000 0.523 352 G N -1.600 107.190 108.800 -0.017 0.000 2.250 352 G HA2 0.554 4.514 3.960 -0.000 0.000 0.252 352 G HA3 0.554 4.514 3.960 -0.000 0.000 0.252 352 G C -0.909 173.980 174.900 -0.017 0.000 1.325 352 G CA 0.526 45.562 45.100 -0.107 0.000 1.091 352 G HN 2.271 nan 8.290 nan 0.000 0.476 353 Y N -2.660 117.611 120.300 -0.048 0.000 2.895 353 Y HA 0.777 5.327 4.550 -0.000 0.000 0.339 353 Y C -1.449 174.469 175.900 0.031 0.000 1.363 353 Y CA -1.724 56.328 58.100 -0.079 0.000 1.085 353 Y CB 0.535 38.923 38.460 -0.121 0.000 1.500 353 Y HN 1.604 nan 8.280 nan 0.000 0.442 354 W N 1.258 122.754 121.300 0.327 0.000 3.274 354 W HA 0.746 5.405 4.660 -0.001 0.000 0.327 354 W C -2.202 174.478 176.519 0.268 0.000 1.172 354 W CA -1.092 56.377 57.345 0.208 0.000 1.217 354 W CB 2.151 31.637 29.460 0.043 0.000 1.376 354 W HN 0.853 nan 8.180 nan 0.000 0.507 355 K N 4.094 124.874 120.400 0.634 0.000 2.507 355 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 355 K C -1.551 175.311 176.600 0.437 0.000 0.943 355 K CA -0.712 55.826 56.287 0.418 0.000 0.794 355 K CB 2.177 34.767 32.500 0.149 0.000 1.188 355 K HN 0.690 nan 8.250 nan 0.000 0.428 356 I N 3.051 123.914 120.570 0.489 0.000 2.336 356 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 356 I C -0.266 176.009 176.117 0.263 0.000 0.991 356 I CA -0.568 60.940 61.300 0.348 0.000 1.227 356 I CB 2.033 40.260 38.000 0.378 0.000 1.366 356 I HN 0.482 nan 8.210 nan 0.000 0.466 357 T N 7.070 121.727 114.554 0.171 0.000 2.772 357 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 357 T C 0.197 174.962 174.700 0.108 0.000 0.994 357 T CA -0.664 61.504 62.100 0.113 0.000 0.951 357 T CB 0.827 69.737 68.868 0.071 0.000 0.933 357 T HN 0.278 nan 8.240 nan 0.000 0.447 358 M N 2.720 122.386 119.600 0.110 0.000 2.202 358 M HA 0.266 4.746 4.480 -0.000 0.000 0.316 358 M C 1.553 177.889 176.300 0.061 0.000 1.138 358 M CA -0.546 54.815 55.300 0.102 0.000 1.151 358 M CB 0.120 32.793 32.600 0.122 0.000 1.422 358 M HN 0.388 nan 8.290 nan 0.000 0.471 359 N N 1.673 120.405 118.700 0.055 0.000 2.149 359 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 359 N C 0.706 176.233 175.510 0.028 0.000 1.019 359 N CA 1.431 54.504 53.050 0.039 0.000 0.857 359 N CB -0.287 38.222 38.487 0.037 0.000 0.997 359 N HN 0.596 nan 8.380 nan 0.000 0.426 360 D N -1.269 119.148 120.400 0.028 0.000 2.352 360 D HA 0.106 4.745 4.640 -0.000 0.000 0.232 360 D C 1.278 177.580 176.300 0.003 0.000 1.055 360 D CA 0.734 54.743 54.000 0.016 0.000 0.891 360 D CB -0.422 40.388 40.800 0.017 0.000 0.897 360 D HN 0.288 nan 8.370 nan 0.000 0.529 361 G N 0.251 109.054 108.800 0.005 0.000 2.299 361 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.237 361 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.237 361 G C 0.467 175.347 174.900 -0.034 0.000 1.027 361 G CA 0.257 45.351 45.100 -0.010 0.000 0.619 361 G HN 0.799 nan 8.290 nan 0.000 0.513 362 S N 1.198 116.869 115.700 -0.049 0.000 2.549 362 S HA 0.519 4.989 4.470 -0.000 0.000 0.286 362 S C 0.394 174.903 174.600 -0.152 0.000 1.314 362 S CA 0.852 58.976 58.200 -0.127 0.000 1.062 362 S CB 1.381 64.487 63.200 -0.157 0.000 0.865 362 S HN 1.647 nan 8.310 nan 0.000 0.498 363 T N 0.010 114.428 114.554 -0.227 0.000 2.950 363 T HA 0.706 5.056 4.350 -0.000 0.000 0.288 363 T C -1.237 173.265 174.700 -0.330 0.000 1.035 363 T CA -0.727 61.280 62.100 -0.154 0.000 1.028 363 T CB 0.645 69.466 68.868 -0.078 0.000 1.109 363 T HN 0.636 nan 8.240 nan 0.000 0.514 364 Y N 0.267 120.613 120.300 0.077 0.000 2.492 364 Y HA 0.582 5.132 4.550 -0.000 0.000 0.346 364 Y C -0.170 175.752 175.900 0.037 0.000 0.997 364 Y CA -0.792 57.367 58.100 0.097 0.000 1.025 364 Y CB 2.509 41.114 38.460 0.243 0.000 1.263 364 Y HN 1.001 nan 8.280 nan 0.000 0.454 365 Q N 0.397 120.149 119.800 -0.080 0.000 2.522 365 Q HA 0.798 5.138 4.340 -0.000 0.000 0.285 365 Q C -1.832 173.676 176.000 -0.820 0.000 0.982 365 Q CA -1.054 54.403 55.803 -0.576 0.000 0.805 365 Q CB 2.514 31.054 28.738 -0.330 0.000 1.457 365 Q HN 0.477 nan 8.270 nan 0.000 0.394 366 S N 0.189 115.110 115.700 -1.299 0.000 2.549 366 S HA 0.373 4.843 4.470 -0.000 0.000 0.280 366 S C -1.807 172.514 174.600 -0.464 0.000 1.109 366 S CA -0.576 57.164 58.200 -0.766 0.000 0.905 366 S CB 1.685 64.528 63.200 -0.595 0.000 1.081 366 S HN 0.704 nan 8.310 nan 0.000 0.477 367 D N 2.897 123.184 120.400 -0.188 0.000 2.316 367 D HA 0.215 4.855 4.640 -0.000 0.000 0.245 367 D C 1.123 177.444 176.300 0.035 0.000 1.171 367 D CA -0.208 53.762 54.000 -0.051 0.000 0.856 367 D CB 0.567 41.349 40.800 -0.030 0.000 1.090 367 D HN 0.537 nan 8.370 nan 0.000 0.476 368 L N 2.642 123.907 121.223 0.071 0.000 2.642 368 L HA -0.090 4.250 4.340 -0.000 0.000 0.236 368 L C 1.499 178.519 176.870 0.251 0.000 1.169 368 L CA 0.633 55.564 54.840 0.150 0.000 0.851 368 L CB -0.430 41.664 42.059 0.059 0.000 0.968 368 L HN 0.383 nan 8.230 nan 0.000 0.453 369 S N -2.560 113.243 115.700 0.172 0.000 2.539 369 S HA 0.224 4.694 4.470 -0.000 0.000 0.221 369 S C 0.431 175.101 174.600 0.118 0.000 0.987 369 S CA -0.520 57.784 58.200 0.172 0.000 0.929 369 S CB 0.373 63.644 63.200 0.118 0.000 0.832 369 S HN 0.255 nan 8.310 nan 0.000 0.492 370 K N 0.892 121.362 120.400 0.117 0.000 2.444 370 K HA 0.452 4.772 4.320 -0.000 0.000 0.252 370 K C -0.947 175.740 176.600 0.145 0.000 0.993 370 K CA -0.875 55.462 56.287 0.084 0.000 0.847 370 K CB 1.889 34.411 32.500 0.038 0.000 1.340 370 K HN -0.037 nan 8.250 nan 0.000 0.446 371 K N 1.267 121.733 120.400 0.111 0.000 2.258 371 K HA 0.117 4.437 4.320 -0.000 0.000 0.264 371 K C -0.449 176.262 176.600 0.185 0.000 1.007 371 K CA -0.332 56.060 56.287 0.176 0.000 0.941 371 K CB 0.366 32.868 32.500 0.005 0.000 0.966 371 K HN 0.430 nan 8.250 nan 0.000 0.480 372 F N 2.727 122.755 119.950 0.130 0.000 2.629 372 F HA -0.085 4.441 4.527 -0.001 0.000 0.377 372 F C 0.131 175.809 175.800 -0.203 0.000 1.101 372 F CA 0.496 58.475 58.000 -0.035 0.000 1.301 372 F CB 0.388 39.330 39.000 -0.097 0.000 1.062 372 F HN 0.516 nan 8.300 nan 0.000 0.583 373 E N 6.499 126.171 120.200 -0.881 0.000 1.858 373 E HA -0.051 4.298 4.350 -0.000 0.000 0.267 373 E C 0.012 176.257 176.600 -0.591 0.000 1.215 373 E CA 0.082 56.137 56.400 -0.574 0.000 0.952 373 E CB 0.073 29.526 29.700 -0.412 0.000 1.058 373 E HN 0.730 nan 8.360 nan 0.000 0.407 374 Y N 2.132 122.403 120.300 -0.049 0.000 2.200 374 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 374 Y C 2.237 178.225 175.900 0.146 0.000 1.137 374 Y CA 1.396 59.603 58.100 0.178 0.000 1.163 374 Y CB -0.222 38.365 38.460 0.211 0.000 0.988 374 Y HN 0.564 nan 8.280 nan 0.000 0.518 375 N N -0.358 118.475 118.700 0.222 0.000 2.430 375 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 375 N C 0.698 176.323 175.510 0.192 0.000 1.032 375 N CA 1.678 54.831 53.050 0.172 0.000 0.893 375 N CB -0.559 37.992 38.487 0.106 0.000 0.957 375 N HN 0.418 nan 8.380 nan 0.000 0.442 376 T N -3.026 111.635 114.554 0.178 0.000 3.288 376 T HA 0.161 4.511 4.350 -0.000 0.000 0.293 376 T C -0.027 174.829 174.700 0.259 0.000 1.008 376 T CA -0.658 61.608 62.100 0.276 0.000 0.929 376 T CB 0.283 69.238 68.868 0.145 0.000 1.152 376 T HN 0.154 nan 8.240 nan 0.000 0.517 377 E N 2.239 122.619 120.200 0.300 0.000 2.414 377 E HA 0.138 4.487 4.350 -0.000 0.000 0.263 377 E C -0.205 176.630 176.600 0.392 0.000 1.000 377 E CA -0.272 56.346 56.400 0.364 0.000 0.914 377 E CB 0.515 30.564 29.700 0.582 0.000 0.948 377 E HN 0.119 nan 8.360 nan 0.000 0.444 378 K N 4.067 124.628 120.400 0.270 0.000 2.090 378 K HA 0.387 4.707 4.320 -0.000 0.000 0.249 378 K C -2.355 174.269 176.600 0.041 0.000 0.995 378 K CA -2.229 54.181 56.287 0.205 0.000 0.914 378 K CB 0.277 32.915 32.500 0.230 0.000 1.057 378 K HN 0.393 nan 8.250 nan 0.000 0.462 379 P HA 0.112 nan 4.420 nan 0.000 0.269 379 P C -2.345 174.825 177.300 -0.216 0.000 1.217 379 P CA -0.803 62.231 63.100 -0.110 0.000 0.783 379 P CB -0.265 31.471 31.700 0.060 0.000 0.898 380 P HA 0.075 nan 4.420 nan 0.000 0.268 380 P C -0.473 176.759 177.300 -0.113 0.000 1.208 380 P CA 0.411 63.394 63.100 -0.195 0.000 0.777 380 P CB 0.174 31.814 31.700 -0.099 0.000 0.875 381 I N -1.550 118.942 120.570 -0.130 0.000 2.797 381 I HA 0.509 4.679 4.170 -0.000 0.000 0.307 381 I C -0.347 175.740 176.117 -0.049 0.000 1.033 381 I CA -1.150 60.105 61.300 -0.076 0.000 1.071 381 I CB 1.793 39.724 38.000 -0.115 0.000 1.255 381 I HN 0.038 nan 8.210 nan 0.000 0.445 382 N N 4.323 123.017 118.700 -0.010 0.000 2.402 382 N HA 0.232 4.972 4.740 -0.000 0.000 0.252 382 N C 1.181 176.685 175.510 -0.011 0.000 1.118 382 N CA -0.205 52.843 53.050 -0.003 0.000 0.945 382 N CB 1.615 40.112 38.487 0.017 0.000 1.147 382 N HN 0.789 nan 8.380 nan 0.000 0.495 383 I N -0.675 119.873 120.570 -0.036 0.000 2.700 383 I HA -0.172 3.997 4.170 -0.000 0.000 0.261 383 I C 1.205 177.320 176.117 -0.003 0.000 1.219 383 I CA 1.186 62.458 61.300 -0.047 0.000 1.463 383 I CB -0.160 37.774 38.000 -0.109 0.000 1.092 383 I HN 0.204 nan 8.210 nan 0.000 0.452 384 D N 1.364 121.771 120.400 0.012 0.000 2.352 384 D HA -0.141 4.499 4.640 -0.000 0.000 0.232 384 D C 0.989 177.308 176.300 0.031 0.000 1.055 384 D CA 0.513 54.529 54.000 0.026 0.000 0.891 384 D CB -0.253 40.563 40.800 0.027 0.000 0.897 384 D HN 0.639 nan 8.370 nan 0.000 0.529 385 E N -0.148 120.071 120.200 0.031 0.000 2.693 385 E HA 0.274 4.624 4.350 -0.000 0.000 0.214 385 E C 0.019 176.650 176.600 0.052 0.000 0.990 385 E CA -0.296 56.128 56.400 0.041 0.000 1.047 385 E CB 0.969 30.695 29.700 0.043 0.000 1.039 385 E HN 0.303 nan 8.360 nan 0.000 0.475 386 I N 1.770 122.370 120.570 0.049 0.000 2.342 386 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 386 I C 1.349 177.503 176.117 0.063 0.000 1.010 386 I CA -0.006 61.331 61.300 0.062 0.000 1.308 386 I CB 1.275 39.306 38.000 0.051 0.000 1.400 386 I HN -0.014 nan 8.210 nan 0.000 0.488 387 K N 3.963 124.403 120.400 0.066 0.000 2.098 387 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 387 K C 0.175 176.811 176.600 0.060 0.000 1.051 387 K CA 1.057 57.378 56.287 0.057 0.000 0.957 387 K CB 0.405 32.935 32.500 0.049 0.000 0.738 387 K HN 0.832 nan 8.250 nan 0.000 0.447 388 T N -1.440 113.155 114.554 0.069 0.000 2.889 388 T HA 0.527 4.877 4.350 -0.000 0.000 0.315 388 T C -0.679 174.072 174.700 0.085 0.000 1.291 388 T CA -0.931 61.209 62.100 0.067 0.000 1.028 388 T CB 1.675 70.577 68.868 0.056 0.000 1.235 388 T HN 0.013 nan 8.240 nan 0.000 0.491 389 I N 1.650 122.260 120.570 0.066 0.000 2.512 389 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 389 I C -0.559 175.579 176.117 0.035 0.000 1.069 389 I CA -0.769 60.573 61.300 0.070 0.000 1.056 389 I CB 2.055 40.066 38.000 0.018 0.000 1.229 389 I HN 0.892 nan 8.210 nan 0.000 0.429 390 E N 5.897 126.158 120.200 0.101 0.000 2.293 390 E HA 0.880 5.230 4.350 -0.000 0.000 0.270 390 E C -1.564 175.089 176.600 0.087 0.000 0.879 390 E CA -1.104 55.330 56.400 0.056 0.000 0.756 390 E CB 2.829 32.586 29.700 0.096 0.000 1.208 390 E HN 0.563 nan 8.360 nan 0.000 0.428 391 A N 3.007 125.778 122.820 -0.082 0.000 2.393 391 A HA 0.531 4.850 4.320 -0.000 0.000 0.306 391 A C -1.036 176.333 177.584 -0.359 0.000 1.050 391 A CA -0.780 51.156 52.037 -0.169 0.000 0.724 391 A CB 1.436 20.331 19.000 -0.175 0.000 1.248 391 A HN 0.679 nan 8.150 nan 0.000 0.424 392 E N 2.035 121.872 120.200 -0.605 0.000 2.246 392 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 392 E C -1.310 175.001 176.600 -0.482 0.000 0.880 392 E CA -0.378 55.686 56.400 -0.561 0.000 0.762 392 E CB 2.277 31.584 29.700 -0.654 0.000 1.180 392 E HN 0.612 nan 8.360 nan 0.000 0.416 393 I N 2.745 123.088 120.570 -0.379 0.000 2.359 393 I HA 0.242 4.412 4.170 -0.000 0.000 0.294 393 I C 0.172 176.086 176.117 -0.339 0.000 0.987 393 I CA -0.320 60.771 61.300 -0.348 0.000 1.225 393 I CB 1.061 38.835 38.000 -0.376 0.000 1.366 393 I HN 0.426 nan 8.210 nan 0.000 0.466 394 N N 0.000 118.582 118.700 -0.197 0.000 1.763 394 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 394 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 394 N CB 0.000 38.494 38.487 0.012 0.000 1.341 394 N HN 0.000 nan 8.380 nan 0.000 0.667