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 1ts2_1_B DATA FIRST_RESID 201 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISALD FEIRHQLTQI 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 0.042 0.000 1.107 201 S CB 0.000 63.220 63.200 0.034 0.000 0.593 202 T N 1.420 116.007 114.554 0.055 0.000 2.950 202 T HA 0.716 5.066 4.350 0.000 0.000 0.288 202 T C 0.011 174.742 174.700 0.050 0.000 1.035 202 T CA -0.903 61.235 62.100 0.063 0.000 1.028 202 T CB 0.920 69.837 68.868 0.083 0.000 1.109 202 T HN 0.797 nan 8.240 nan 0.000 0.514 203 N N -0.066 118.663 118.700 0.048 0.000 2.434 203 N HA 0.257 4.997 4.740 0.000 0.000 0.266 203 N C 0.084 175.613 175.510 0.031 0.000 1.223 203 N CA -0.598 52.473 53.050 0.036 0.000 0.972 203 N CB 0.168 38.674 38.487 0.031 0.000 1.207 203 N HN 0.494 nan 8.380 nan 0.000 0.525 204 D N -0.810 119.604 120.400 0.024 0.000 2.182 204 D HA -0.182 4.458 4.640 0.000 0.000 0.201 204 D C 1.224 177.530 176.300 0.010 0.000 0.986 204 D CA 1.150 55.161 54.000 0.019 0.000 0.847 204 D CB -0.391 40.419 40.800 0.016 0.000 0.942 204 D HN 0.755 nan 8.370 nan 0.000 0.467 205 N N 0.121 118.824 118.700 0.004 0.000 2.142 205 N HA -0.123 4.617 4.740 0.000 0.000 0.186 205 N C 1.520 177.006 175.510 -0.040 0.000 1.023 205 N CA 0.814 53.857 53.050 -0.012 0.000 0.852 205 N CB -0.031 38.454 38.487 -0.005 0.000 0.998 205 N HN -0.026 nan 8.380 nan 0.000 0.424 206 I N 0.932 121.487 120.570 -0.025 0.000 2.315 206 I HA -0.162 4.008 4.170 0.000 0.000 0.248 206 I C 1.938 178.019 176.117 -0.060 0.000 1.117 206 I CA 1.143 62.406 61.300 -0.062 0.000 1.404 206 I CB -0.934 37.100 38.000 0.057 0.000 1.071 206 I HN 0.276 nan 8.210 nan 0.000 0.419 207 K N 0.424 120.828 120.400 0.008 0.000 2.097 207 K HA -0.180 4.140 4.320 0.000 0.000 0.206 207 K C 1.719 178.342 176.600 0.039 0.000 1.049 207 K CA 1.247 57.559 56.287 0.041 0.000 0.933 207 K CB -0.073 32.456 32.500 0.048 0.000 0.717 207 K HN 0.267 nan 8.250 nan 0.000 0.442 208 D N 1.065 121.474 120.400 0.014 0.000 2.097 208 D HA -0.126 4.514 4.640 0.000 0.000 0.195 208 D C 1.949 178.285 176.300 0.060 0.000 0.989 208 D CA 1.006 55.027 54.000 0.034 0.000 0.827 208 D CB -0.085 40.714 40.800 -0.002 0.000 0.966 208 D HN 0.125 nan 8.370 nan 0.000 0.456 209 L N 0.274 121.463 121.223 -0.057 0.000 2.083 209 L HA -0.163 4.177 4.340 0.000 0.000 0.209 209 L C 2.486 179.426 176.870 0.116 0.000 1.083 209 L CA 0.461 55.252 54.840 -0.083 0.000 0.752 209 L CB -0.367 41.281 42.059 -0.685 0.000 0.899 209 L HN 0.090 nan 8.230 nan 0.000 0.433 210 L N -0.020 121.244 121.223 0.067 0.000 2.046 210 L HA -0.203 4.137 4.340 0.000 0.000 0.208 210 L C 1.972 179.019 176.870 0.296 0.000 1.077 210 L CA 1.889 56.919 54.840 0.316 0.000 0.747 210 L CB -0.627 41.589 42.059 0.263 0.000 0.896 210 L HN 0.132 nan 8.230 nan 0.000 0.432 211 D N -1.191 119.344 120.400 0.226 0.000 2.117 211 D HA -0.252 4.388 4.640 0.000 0.000 0.197 211 D C 1.803 178.261 176.300 0.263 0.000 0.987 211 D CA 1.277 55.406 54.000 0.215 0.000 0.829 211 D CB -0.333 40.572 40.800 0.175 0.000 0.961 211 D HN 0.581 nan 8.370 nan 0.000 0.460 212 W N 0.229 121.576 121.300 0.078 0.000 2.378 212 W HA -0.228 4.432 4.660 0.000 0.000 0.313 212 W C 1.378 177.952 176.519 0.091 0.000 1.197 212 W CA 0.947 58.290 57.345 -0.004 0.000 1.304 212 W CB -0.441 28.911 29.460 -0.180 0.000 1.148 212 W HN 0.031 nan 8.180 nan 0.000 0.494 213 Y N 1.312 121.895 120.300 0.470 0.000 2.519 213 Y HA -0.147 4.403 4.550 0.000 0.000 0.287 213 Y C 2.973 179.097 175.900 0.373 0.000 1.128 213 Y CA 1.655 60.001 58.100 0.411 0.000 1.282 213 Y CB -0.784 37.944 38.460 0.446 0.000 1.027 213 Y HN -0.059 nan 8.280 nan 0.000 0.551 214 S N -0.784 115.180 115.700 0.441 0.000 2.425 214 S HA -0.039 4.431 4.470 0.000 0.000 0.225 214 S C 1.297 176.119 174.600 0.370 0.000 1.024 214 S CA 0.181 58.592 58.200 0.351 0.000 0.951 214 S CB -0.825 62.520 63.200 0.240 0.000 0.796 214 S HN 0.295 nan 8.310 nan 0.000 0.498 215 S N 0.979 116.835 115.700 0.260 0.000 2.626 215 S HA 0.639 5.109 4.470 0.000 0.000 0.257 215 S C 0.813 175.512 174.600 0.164 0.000 1.288 215 S CA -0.370 57.920 58.200 0.151 0.000 0.980 215 S CB 0.111 63.326 63.200 0.026 0.000 0.975 215 S HN 0.597 nan 8.310 nan 0.000 0.577 216 G N 0.036 108.838 108.800 0.003 0.000 2.531 216 G HA2 0.557 4.517 3.960 0.000 0.000 0.281 216 G HA3 0.557 4.517 3.960 0.000 0.000 0.281 216 G C -0.242 174.374 174.900 -0.474 0.000 1.382 216 G CA -0.265 44.769 45.100 -0.109 0.000 1.045 216 G HN 1.262 nan 8.290 nan 0.000 0.533 217 S N -1.233 114.137 115.700 -0.549 0.000 2.677 217 S HA 0.639 5.109 4.470 0.000 0.000 0.304 217 S C -1.599 172.782 174.600 -0.366 0.000 1.108 217 S CA -0.885 56.902 58.200 -0.690 0.000 0.944 217 S CB 2.341 65.016 63.200 -0.874 0.000 1.127 217 S HN 0.348 nan 8.310 nan 0.000 0.511 218 D N 1.138 121.361 120.400 -0.295 0.000 2.217 218 D HA 0.620 5.260 4.640 0.000 0.000 0.243 218 D C -0.938 175.228 176.300 -0.223 0.000 1.054 218 D CA -0.013 53.856 54.000 -0.218 0.000 0.838 218 D CB 1.772 42.544 40.800 -0.047 0.000 1.162 218 D HN 0.552 nan 8.370 nan 0.000 0.472 219 T N 2.018 116.319 114.554 -0.423 0.000 2.840 219 T HA 0.579 4.929 4.350 0.000 0.000 0.287 219 T C -0.795 173.510 174.700 -0.658 0.000 0.991 219 T CA -0.502 61.386 62.100 -0.353 0.000 0.964 219 T CB 0.396 69.104 68.868 -0.266 0.000 0.954 219 T HN 0.100 nan 8.240 nan 0.000 0.438 220 F N 1.660 121.547 119.950 -0.105 0.000 2.581 220 F HA 0.568 5.096 4.527 0.000 0.000 0.311 220 F C 0.551 176.306 175.800 -0.076 0.000 1.113 220 F CA -0.894 57.048 58.000 -0.097 0.000 0.935 220 F CB 2.295 41.222 39.000 -0.121 0.000 1.232 220 F HN 0.523 nan 8.300 nan 0.000 0.445 221 T N -1.314 113.296 114.554 0.093 0.000 2.885 221 T HA 0.447 4.797 4.350 0.000 0.000 0.285 221 T C -0.182 174.537 174.700 0.031 0.000 1.019 221 T CA -0.850 61.272 62.100 0.037 0.000 1.010 221 T CB 1.477 70.346 68.868 0.002 0.000 1.022 221 T HN 0.638 nan 8.240 nan 0.000 0.466 222 N N 0.395 119.095 118.700 -0.001 0.000 2.754 222 N HA -0.154 4.586 4.740 0.000 0.000 0.248 222 N C -0.369 175.127 175.510 -0.022 0.000 1.093 222 N CA 0.863 53.903 53.050 -0.016 0.000 0.699 222 N CB -1.250 37.232 38.487 -0.008 0.000 1.016 222 N HN 0.685 nan 8.380 nan 0.000 0.552 223 S N 0.103 115.782 115.700 -0.035 0.000 2.614 223 S HA 0.223 4.693 4.470 0.000 0.000 0.265 223 S C 0.324 174.878 174.600 -0.076 0.000 1.303 223 S CA -0.490 57.676 58.200 -0.057 0.000 1.000 223 S CB 1.673 64.825 63.200 -0.081 0.000 0.935 223 S HN 0.267 nan 8.310 nan 0.000 0.551 224 E N 0.997 121.155 120.200 -0.071 0.000 2.183 224 E HA 0.391 4.741 4.350 0.000 0.000 0.271 224 E C -1.343 175.221 176.600 -0.060 0.000 0.919 224 E CA -0.687 55.676 56.400 -0.062 0.000 0.781 224 E CB 1.152 30.827 29.700 -0.042 0.000 1.140 224 E HN 0.333 nan 8.360 nan 0.000 0.402 225 V N 6.479 126.361 119.914 -0.052 0.000 2.470 225 V HA 0.027 4.147 4.120 0.000 0.000 0.276 225 V C 1.164 177.251 176.094 -0.012 0.000 1.040 225 V CA 0.296 62.579 62.300 -0.027 0.000 1.008 225 V CB 0.765 32.590 31.823 0.003 0.000 0.990 225 V HN 0.793 nan 8.190 nan 0.000 0.477 226 L N 2.472 123.688 121.223 -0.012 0.000 2.357 226 L HA 0.392 4.732 4.340 0.000 0.000 0.211 226 L C 0.427 177.299 176.870 0.002 0.000 1.075 226 L CA 0.608 55.442 54.840 -0.009 0.000 0.830 226 L CB 0.315 42.363 42.059 -0.018 0.000 0.996 226 L HN 0.687 nan 8.230 nan 0.000 0.467 227 D N -1.122 119.283 120.400 0.009 0.000 2.717 227 D HA 0.268 4.908 4.640 0.000 0.000 0.223 227 D C -1.508 174.809 176.300 0.028 0.000 1.240 227 D CA -0.440 53.570 54.000 0.016 0.000 0.801 227 D CB 1.504 42.311 40.800 0.012 0.000 1.556 227 D HN -0.213 nan 8.370 nan 0.000 0.462 228 N N 1.434 120.150 118.700 0.027 0.000 2.558 228 N HA 0.417 5.157 4.740 0.000 0.000 0.285 228 N C -1.532 173.989 175.510 0.018 0.000 1.112 228 N CA -0.357 52.710 53.050 0.029 0.000 0.857 228 N CB 1.306 39.809 38.487 0.026 0.000 1.376 228 N HN 0.377 nan 8.380 nan 0.000 0.526 229 S N 1.781 117.498 115.700 0.027 0.000 2.798 229 S HA 0.587 5.057 4.470 0.000 0.000 0.312 229 S C -0.291 174.322 174.600 0.022 0.000 1.122 229 S CA -0.867 57.345 58.200 0.021 0.000 0.949 229 S CB 1.008 64.222 63.200 0.024 0.000 1.235 229 S HN 0.384 nan 8.310 nan 0.000 0.552 230 L N 1.674 122.907 121.223 0.017 0.000 2.462 230 L HA 0.505 4.845 4.340 0.000 0.000 0.272 230 L C 1.280 178.176 176.870 0.042 0.000 1.166 230 L CA 1.915 56.765 54.840 0.017 0.000 0.880 230 L CB -0.441 41.623 42.059 0.008 0.000 1.142 230 L HN 1.238 nan 8.230 nan 0.000 0.473 231 G N 2.624 111.462 108.800 0.064 0.000 2.184 231 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 231 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 231 G C 0.178 175.187 174.900 0.183 0.000 0.975 231 G CA 0.555 45.723 45.100 0.113 0.000 0.642 231 G HN 1.383 nan 8.290 nan 0.000 0.536 232 S N -1.577 114.243 115.700 0.200 0.000 2.615 232 S HA 0.849 5.319 4.470 0.000 0.000 0.269 232 S C -0.940 173.798 174.600 0.231 0.000 1.161 232 S CA -0.530 57.816 58.200 0.244 0.000 0.817 232 S CB 2.169 65.439 63.200 0.116 0.000 1.131 232 S HN 0.688 nan 8.310 nan 0.000 0.467 233 M N 1.197 120.943 119.600 0.244 0.000 2.433 233 M HA 0.487 4.967 4.480 0.000 0.000 0.290 233 M C -0.994 175.362 176.300 0.094 0.000 1.173 233 M CA -0.404 54.997 55.300 0.168 0.000 0.905 233 M CB 2.947 35.690 32.600 0.238 0.000 1.692 233 M HN 0.854 nan 8.290 nan 0.000 0.462 234 R N 3.100 123.627 120.500 0.044 0.000 2.343 234 R HA 0.778 5.118 4.340 0.000 0.000 0.320 234 R C -1.870 174.420 176.300 -0.016 0.000 0.956 234 R CA -0.259 55.841 56.100 0.000 0.000 0.836 234 R CB 0.924 31.221 30.300 -0.006 0.000 1.151 234 R HN 0.738 nan 8.270 nan 0.000 0.450 235 I N 3.398 123.940 120.570 -0.048 0.000 2.608 235 I HA 0.330 4.500 4.170 0.000 0.000 0.295 235 I C -0.558 175.497 176.117 -0.103 0.000 1.049 235 I CA -0.931 60.327 61.300 -0.071 0.000 1.063 235 I CB 2.335 40.288 38.000 -0.078 0.000 1.248 235 I HN 0.479 nan 8.210 nan 0.000 0.424 236 K N 5.295 125.640 120.400 -0.092 0.000 2.265 236 K HA 0.392 4.712 4.320 0.000 0.000 0.267 236 K C -0.817 175.716 176.600 -0.113 0.000 0.994 236 K CA -0.624 55.606 56.287 -0.095 0.000 0.860 236 K CB 0.814 33.278 32.500 -0.061 0.000 1.099 236 K HN 0.508 nan 8.250 nan 0.000 0.448 237 N N 1.470 120.078 118.700 -0.153 0.000 2.493 237 N HA 0.015 4.755 4.740 0.000 0.000 0.275 237 N C 1.039 176.521 175.510 -0.045 0.000 1.186 237 N CA -0.067 52.893 53.050 -0.150 0.000 0.978 237 N CB 1.538 39.802 38.487 -0.372 0.000 1.184 237 N HN 0.706 nan 8.380 nan 0.000 0.487 238 T N -2.487 112.074 114.554 0.012 0.000 2.849 238 T HA -0.204 4.146 4.350 0.000 0.000 0.270 238 T C 0.911 175.626 174.700 0.024 0.000 1.066 238 T CA 1.313 63.425 62.100 0.020 0.000 1.130 238 T CB -0.236 68.650 68.868 0.031 0.000 0.864 238 T HN 0.608 nan 8.240 nan 0.000 0.481 239 D N 0.997 121.428 120.400 0.052 0.000 2.363 239 D HA 0.217 4.857 4.640 0.000 0.000 0.226 239 D C 1.687 177.989 176.300 0.004 0.000 1.020 239 D CA 0.731 54.755 54.000 0.040 0.000 0.892 239 D CB -0.694 40.157 40.800 0.085 0.000 0.900 239 D HN 0.639 nan 8.370 nan 0.000 0.531 240 G N -0.156 108.639 108.800 -0.009 0.000 2.232 240 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 240 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 240 G C 0.462 175.345 174.900 -0.028 0.000 0.996 240 G CA 0.274 45.362 45.100 -0.021 0.000 0.626 240 G HN 0.800 nan 8.290 nan 0.000 0.509 241 S N 0.737 116.424 115.700 -0.022 0.000 2.608 241 S HA 0.740 5.210 4.470 0.000 0.000 0.261 241 S C 0.211 174.778 174.600 -0.056 0.000 1.314 241 S CA -0.395 57.805 58.200 -0.000 0.000 0.992 241 S CB 1.544 64.827 63.200 0.139 0.000 0.935 241 S HN 0.517 nan 8.310 nan 0.000 0.564 242 I N 1.212 121.745 120.570 -0.062 0.000 2.530 242 I HA 0.434 4.604 4.170 0.000 0.000 0.297 242 I C -0.174 175.869 176.117 -0.122 0.000 1.011 242 I CA -0.529 60.704 61.300 -0.111 0.000 1.107 242 I CB 1.603 39.527 38.000 -0.127 0.000 1.285 242 I HN 0.673 nan 8.210 nan 0.000 0.436 243 S N 6.346 121.949 115.700 -0.161 0.000 2.478 243 S HA 0.628 5.098 4.470 0.000 0.000 0.312 243 S C -0.334 174.176 174.600 -0.150 0.000 1.094 243 S CA -0.554 57.537 58.200 -0.181 0.000 1.081 243 S CB 1.502 64.556 63.200 -0.243 0.000 1.007 243 S HN 0.339 nan 8.310 nan 0.000 0.475 244 L N 4.763 125.877 121.223 -0.183 0.000 2.277 244 L HA 0.550 4.890 4.340 0.000 0.000 0.284 244 L C -0.830 176.010 176.870 -0.049 0.000 1.028 244 L CA -0.285 54.501 54.840 -0.090 0.000 0.835 244 L CB 0.525 42.539 42.059 -0.076 0.000 1.215 244 L HN 0.505 nan 8.230 nan 0.000 0.425 245 I N 4.961 125.513 120.570 -0.029 0.000 2.404 245 I HA 0.420 4.590 4.170 0.000 0.000 0.293 245 I C 0.174 176.164 176.117 -0.212 0.000 0.992 245 I CA -0.769 60.449 61.300 -0.137 0.000 1.149 245 I CB 1.905 39.826 38.000 -0.132 0.000 1.315 245 I HN 0.493 nan 8.210 nan 0.000 0.446 246 I N 1.755 122.125 120.570 -0.333 0.000 2.488 246 I HA 0.518 4.688 4.170 0.000 0.000 0.299 246 I C -1.373 174.361 176.117 -0.639 0.000 0.984 246 I CA -0.238 60.895 61.300 -0.278 0.000 1.250 246 I CB 1.258 39.173 38.000 -0.142 0.000 1.389 246 I HN 0.327 nan 8.210 nan 0.000 0.488 247 F N 4.896 124.818 119.950 -0.047 0.000 2.552 247 F HA 0.431 4.958 4.527 0.000 0.000 0.369 247 F C -1.930 173.854 175.800 -0.026 0.000 1.112 247 F CA -1.540 56.414 58.000 -0.076 0.000 1.129 247 F CB 1.253 40.142 39.000 -0.184 0.000 1.360 247 F HN 0.381 nan 8.300 nan 0.000 0.473 248 P HA -0.028 nan 4.420 nan 0.000 0.233 248 P C 0.398 177.771 177.300 0.122 0.000 1.167 248 P CA 0.610 63.773 63.100 0.105 0.000 0.770 248 P CB 0.431 32.193 31.700 0.103 0.000 0.837 249 S N 0.605 116.411 115.700 0.177 0.000 2.489 249 S HA 0.347 4.817 4.470 0.000 0.000 0.291 249 S C -1.637 172.981 174.600 0.030 0.000 1.151 249 S CA -1.912 56.378 58.200 0.151 0.000 1.082 249 S CB 0.718 64.118 63.200 0.332 0.000 1.019 249 S HN -0.084 nan 8.310 nan 0.000 0.492 250 P HA 0.020 nan 4.420 nan 0.000 0.231 250 P C 0.265 177.411 177.300 -0.256 0.000 1.168 250 P CA 0.733 63.663 63.100 -0.285 0.000 0.779 250 P CB -0.044 31.372 31.700 -0.474 0.000 0.844 251 Y N -1.862 118.527 120.300 0.148 0.000 2.517 251 Y HA 0.082 4.632 4.550 0.000 0.000 0.281 251 Y C 1.071 177.118 175.900 0.244 0.000 1.125 251 Y CA 0.157 58.355 58.100 0.163 0.000 1.283 251 Y CB -0.445 38.109 38.460 0.156 0.000 1.042 251 Y HN -0.083 nan 8.280 nan 0.000 0.547 252 Y N 0.570 120.993 120.300 0.205 0.000 2.705 252 Y HA 0.533 5.083 4.550 0.000 0.000 0.355 252 Y C -0.787 175.174 175.900 0.101 0.000 1.039 252 Y CA -2.127 56.076 58.100 0.171 0.000 1.233 252 Y CB 0.796 39.414 38.460 0.262 0.000 1.103 252 Y HN -0.210 nan 8.280 nan 0.000 0.624 253 S N 7.205 122.936 115.700 0.051 0.000 2.577 253 S HA 0.574 5.044 4.470 0.000 0.000 0.294 253 S C -2.776 171.693 174.600 -0.218 0.000 1.161 253 S CA -1.353 56.762 58.200 -0.142 0.000 1.143 253 S CB 0.120 63.281 63.200 -0.064 0.000 0.991 253 S HN 0.467 nan 8.310 nan 0.000 0.475 254 P HA 0.159 nan 4.420 nan 0.000 0.261 254 P C -0.260 176.863 177.300 -0.296 0.000 1.183 254 P CA 0.030 62.901 63.100 -0.382 0.000 0.761 254 P CB 0.717 32.094 31.700 -0.538 0.000 0.785 255 A N 3.475 126.058 122.820 -0.395 0.000 2.500 255 A HA 0.250 4.571 4.320 0.000 0.000 0.267 255 A C 0.057 177.489 177.584 -0.253 0.000 1.290 255 A CA -0.356 51.516 52.037 -0.276 0.000 0.928 255 A CB -0.706 18.156 19.000 -0.231 0.000 1.066 255 A HN 0.408 nan 8.150 nan 0.000 0.516 256 F N 1.760 121.673 119.950 -0.062 0.000 2.529 256 F HA 0.302 4.829 4.527 0.000 0.000 0.365 256 F C 1.512 177.291 175.800 -0.035 0.000 1.102 256 F CA 0.669 58.645 58.000 -0.039 0.000 1.271 256 F CB 0.592 39.568 39.000 -0.039 0.000 1.120 256 F HN 0.201 nan 8.300 nan 0.000 0.579 257 T N 0.199 114.849 114.554 0.159 0.000 2.944 257 T HA 0.295 4.645 4.350 0.000 0.000 0.284 257 T C -0.223 174.523 174.700 0.076 0.000 1.010 257 T CA -1.315 60.835 62.100 0.083 0.000 1.025 257 T CB 1.273 70.170 68.868 0.048 0.000 1.079 257 T HN 0.612 nan 8.240 nan 0.000 0.516 258 K N 0.114 120.540 120.400 0.044 0.000 2.530 258 K HA 0.217 4.537 4.320 0.000 0.000 0.280 258 K C 1.425 178.039 176.600 0.024 0.000 1.004 258 K CA 1.349 57.652 56.287 0.028 0.000 1.071 258 K CB -0.690 31.820 32.500 0.017 0.000 0.876 258 K HN 1.118 nan 8.250 nan 0.000 0.487 259 G N 2.803 111.610 108.800 0.012 0.000 2.258 259 G HA2 -0.261 3.699 3.960 0.000 0.000 0.233 259 G HA3 -0.261 3.699 3.960 0.000 0.000 0.233 259 G C -0.137 174.766 174.900 0.005 0.000 1.006 259 G CA 0.208 45.312 45.100 0.007 0.000 0.620 259 G HN 0.686 nan 8.290 nan 0.000 0.511 260 E N 1.031 121.242 120.200 0.019 0.000 2.392 260 E HA 0.463 4.813 4.350 0.000 0.000 0.259 260 E C 0.048 176.617 176.600 -0.052 0.000 1.108 260 E CA -0.185 56.224 56.400 0.015 0.000 0.916 260 E CB 0.498 30.252 29.700 0.091 0.000 0.989 260 E HN 0.073 nan 8.360 nan 0.000 0.432 261 K N 1.419 121.776 120.400 -0.071 0.000 2.159 261 K HA 0.409 4.729 4.320 0.000 0.000 0.266 261 K C -0.431 176.040 176.600 -0.215 0.000 0.975 261 K CA -0.531 55.690 56.287 -0.110 0.000 0.865 261 K CB 1.475 33.939 32.500 -0.060 0.000 1.087 261 K HN 0.396 nan 8.250 nan 0.000 0.446 262 V N -1.596 118.175 119.914 -0.238 0.000 3.130 262 V HA 0.568 4.688 4.120 0.000 0.000 0.310 262 V C -0.855 175.152 176.094 -0.146 0.000 1.158 262 V CA -1.098 61.012 62.300 -0.316 0.000 1.029 262 V CB 2.401 33.909 31.823 -0.525 0.000 1.057 262 V HN 0.486 nan 8.190 nan 0.000 0.436 263 D N 1.427 121.767 120.400 -0.101 0.000 2.185 263 D HA 0.762 5.402 4.640 0.000 0.000 0.247 263 D C -1.069 175.241 176.300 0.017 0.000 1.027 263 D CA -0.035 53.953 54.000 -0.021 0.000 0.861 263 D CB 1.963 42.758 40.800 -0.008 0.000 1.202 263 D HN 0.481 nan 8.370 nan 0.000 0.453 264 L N 2.375 123.634 121.223 0.060 0.000 2.325 264 L HA 0.387 4.727 4.340 0.000 0.000 0.281 264 L C -0.600 176.307 176.870 0.063 0.000 1.004 264 L CA -0.447 54.447 54.840 0.089 0.000 0.823 264 L CB 1.150 43.292 42.059 0.138 0.000 1.236 264 L HN 0.203 nan 8.230 nan 0.000 0.415 265 N N 1.341 120.067 118.700 0.043 0.000 2.716 265 N HA 0.528 5.268 4.740 0.000 0.000 0.253 265 N C -0.723 174.781 175.510 -0.010 0.000 1.170 265 N CA -0.308 52.736 53.050 -0.009 0.000 0.807 265 N CB 1.713 40.196 38.487 -0.006 0.000 1.183 265 N HN 0.544 nan 8.380 nan 0.000 0.524 266 T N -0.314 114.207 114.554 -0.056 0.000 2.831 266 T HA 0.495 4.845 4.350 0.000 0.000 0.287 266 T C -1.522 173.059 174.700 -0.200 0.000 1.070 266 T CA -0.590 61.471 62.100 -0.066 0.000 1.010 266 T CB 0.943 69.800 68.868 -0.018 0.000 1.264 266 T HN -0.058 nan 8.240 nan 0.000 0.532 267 K N 2.145 122.439 120.400 -0.176 0.000 2.324 267 K HA 0.383 4.704 4.320 0.000 0.000 0.253 267 K C -0.249 176.248 176.600 -0.172 0.000 0.932 267 K CA -0.752 55.340 56.287 -0.325 0.000 0.799 267 K CB 1.913 34.154 32.500 -0.431 0.000 1.154 267 K HN 0.749 nan 8.250 nan 0.000 0.425 268 R N 0.301 120.694 120.500 -0.179 0.000 2.438 268 R HA 0.168 4.509 4.340 0.000 0.000 0.287 268 R C 0.588 176.916 176.300 0.047 0.000 1.077 268 R CA -0.001 56.085 56.100 -0.023 0.000 1.034 268 R CB 0.353 30.667 30.300 0.023 0.000 0.993 268 R HN 0.647 nan 8.270 nan 0.000 0.459 269 T N -0.424 114.212 114.554 0.137 0.000 3.057 269 T HA 0.085 4.435 4.350 0.000 0.000 0.254 269 T C 0.157 174.934 174.700 0.128 0.000 1.094 269 T CA 0.272 62.484 62.100 0.186 0.000 1.088 269 T CB -0.106 68.828 68.868 0.109 0.000 0.934 269 T HN 0.784 nan 8.240 nan 0.000 0.497 270 K N -0.334 120.137 120.400 0.118 0.000 2.607 270 K HA 0.481 4.802 4.320 0.000 0.000 0.287 270 K C -1.407 175.270 176.600 0.128 0.000 0.996 270 K CA -1.244 55.083 56.287 0.066 0.000 0.876 270 K CB 1.311 33.771 32.500 -0.067 0.000 1.496 270 K HN -0.114 nan 8.250 nan 0.000 0.415 271 K N 1.172 121.621 120.400 0.082 0.000 2.527 271 K HA 0.068 4.388 4.320 0.000 0.000 0.278 271 K C -0.417 176.267 176.600 0.140 0.000 0.981 271 K CA 0.256 56.598 56.287 0.093 0.000 1.009 271 K CB 0.513 33.046 32.500 0.054 0.000 0.895 271 K HN 0.575 nan 8.250 nan 0.000 0.493 272 S N 2.296 118.023 115.700 0.045 0.000 2.584 272 S HA 0.061 4.532 4.470 0.000 0.000 0.270 272 S C -0.332 174.122 174.600 -0.243 0.000 1.346 272 S CA -0.439 57.643 58.200 -0.196 0.000 1.018 272 S CB 0.954 63.796 63.200 -0.597 0.000 0.899 272 S HN 0.484 nan 8.310 nan 0.000 0.542 273 Q N 0.593 120.186 119.800 -0.344 0.000 2.377 273 Q HA 0.354 4.694 4.340 0.000 0.000 0.271 273 Q C -1.081 174.702 176.000 -0.361 0.000 1.077 273 Q CA -0.609 55.083 55.803 -0.185 0.000 0.820 273 Q CB 1.587 30.372 28.738 0.079 0.000 1.347 273 Q HN 0.669 nan 8.270 nan 0.000 0.444 274 H N 1.440 120.406 119.070 -0.175 0.000 2.519 274 H HA 0.213 4.769 4.556 0.000 0.000 0.316 274 H C -0.057 175.245 175.328 -0.043 0.000 1.065 274 H CA -0.246 55.754 56.048 -0.079 0.000 1.264 274 H CB 1.308 31.074 29.762 0.007 0.000 1.413 274 H HN 0.679 nan 8.280 nan 0.000 0.465 275 T N -0.254 114.336 114.554 0.060 0.000 2.874 275 T HA 0.053 4.404 4.350 0.000 0.000 0.281 275 T C 1.546 176.279 174.700 0.055 0.000 0.994 275 T CA -0.471 61.654 62.100 0.042 0.000 1.015 275 T CB 1.116 69.990 68.868 0.010 0.000 1.028 275 T HN 0.555 nan 8.240 nan 0.000 0.523 276 S N 0.462 116.184 115.700 0.036 0.000 2.419 276 S HA -0.134 4.336 4.470 0.000 0.000 0.233 276 S C 1.401 176.018 174.600 0.028 0.000 1.016 276 S CA 0.943 59.161 58.200 0.029 0.000 0.974 276 S CB -0.663 62.548 63.200 0.018 0.000 0.786 276 S HN 0.841 nan 8.310 nan 0.000 0.492 277 E N 1.277 121.491 120.200 0.025 0.000 2.478 277 E HA 0.298 4.648 4.350 0.000 0.000 0.198 277 E C 1.355 177.972 176.600 0.028 0.000 1.046 277 E CA 0.489 56.901 56.400 0.020 0.000 0.870 277 E CB -0.524 29.183 29.700 0.011 0.000 0.818 277 E HN 0.650 nan 8.360 nan 0.000 0.527 278 G N 1.008 109.837 108.800 0.047 0.000 2.131 278 G HA2 -0.269 3.691 3.960 0.000 0.000 0.223 278 G HA3 -0.269 3.691 3.960 0.000 0.000 0.223 278 G C 0.386 175.323 174.900 0.060 0.000 0.990 278 G CA 0.303 45.444 45.100 0.068 0.000 0.671 278 G HN 0.395 nan 8.290 nan 0.000 0.521 279 T N -2.142 112.431 114.554 0.032 0.000 2.902 279 T HA 0.623 4.973 4.350 0.000 0.000 0.283 279 T C -0.421 174.262 174.700 -0.028 0.000 1.009 279 T CA -0.862 61.240 62.100 0.003 0.000 1.051 279 T CB 2.473 71.326 68.868 -0.025 0.000 0.999 279 T HN 0.696 nan 8.240 nan 0.000 0.474 280 Y N 2.364 122.529 120.300 -0.224 0.000 2.331 280 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 280 Y C -0.605 175.047 175.900 -0.414 0.000 0.976 280 Y CA -1.330 56.541 58.100 -0.383 0.000 1.137 280 Y CB 0.685 38.892 38.460 -0.421 0.000 1.172 280 Y HN 0.636 nan 8.280 nan 0.000 0.478 281 I N 6.345 126.519 120.570 -0.660 0.000 2.378 281 I HA 0.280 4.450 4.170 0.000 0.000 0.291 281 I C -0.516 175.058 176.117 -0.906 0.000 0.992 281 I CA -0.777 60.125 61.300 -0.664 0.000 1.154 281 I CB 1.104 38.742 38.000 -0.604 0.000 1.315 281 I HN 0.545 nan 8.210 nan 0.000 0.448 282 H N 5.885 124.584 119.070 -0.619 0.000 2.463 282 H HA 0.408 4.964 4.556 0.000 0.000 0.332 282 H C -1.229 173.686 175.328 -0.688 0.000 1.127 282 H CA -0.377 55.382 56.048 -0.480 0.000 1.238 282 H CB 1.762 31.385 29.762 -0.230 0.000 1.478 282 H HN 0.329 nan 8.280 nan 0.000 0.499 283 F N 1.926 121.895 119.950 0.031 0.000 2.403 283 F HA 0.303 4.830 4.527 0.000 0.000 0.355 283 F C 0.399 176.184 175.800 -0.024 0.000 1.119 283 F CA -0.516 57.472 58.000 -0.020 0.000 1.007 283 F CB 1.314 40.291 39.000 -0.037 0.000 1.194 283 F HN 0.375 nan 8.300 nan 0.000 0.443 284 Q N 2.534 122.362 119.800 0.046 0.000 2.587 284 Q HA 0.704 5.044 4.340 0.000 0.000 0.293 284 Q C -1.418 174.515 176.000 -0.111 0.000 1.083 284 Q CA -1.220 54.570 55.803 -0.023 0.000 0.792 284 Q CB 3.627 32.329 28.738 -0.060 0.000 1.484 284 Q HN 0.670 nan 8.270 nan 0.000 0.446 285 I N 0.438 120.916 120.570 -0.154 0.000 2.512 285 I HA 0.473 4.643 4.170 0.000 0.000 0.287 285 I C -0.671 175.289 176.117 -0.261 0.000 1.069 285 I CA 0.104 61.225 61.300 -0.297 0.000 1.056 285 I CB 1.426 39.213 38.000 -0.354 0.000 1.229 285 I HN 0.778 nan 8.210 nan 0.000 0.429 286 S N 4.431 119.820 115.700 -0.519 0.000 3.513 286 S HA -0.130 4.340 4.470 0.000 0.000 0.636 286 S C 0.613 175.299 174.600 0.144 0.000 2.452 286 S CA 1.197 59.300 58.200 -0.161 0.000 2.644 286 S CB -1.213 62.205 63.200 0.364 0.000 0.331 286 S HN 2.579 nan 8.310 nan 0.000 1.787 287 G N -0.822 108.243 108.800 0.441 0.000 2.256 287 G HA2 -0.094 3.866 3.960 0.000 0.000 0.272 287 G HA3 -0.094 3.866 3.960 0.000 0.000 0.272 287 G C -0.181 174.917 174.900 0.330 0.000 1.076 287 G CA 0.194 45.491 45.100 0.328 0.000 0.882 287 G HN 1.463 nan 8.290 nan 0.000 0.497 288 V N 1.095 121.318 119.914 0.515 0.000 2.448 288 V HA 0.874 4.994 4.120 0.000 0.000 0.295 288 V C 0.606 176.900 176.094 0.334 0.000 1.025 288 V CA 0.313 62.822 62.300 0.348 0.000 0.859 288 V CB 1.764 33.806 31.823 0.364 0.000 0.988 288 V HN 0.929 nan 8.190 nan 0.000 0.431 289 T N 0.917 115.561 114.554 0.150 0.000 2.838 289 T HA 0.535 4.885 4.350 0.000 0.000 0.292 289 T C -0.360 174.359 174.700 0.031 0.000 1.113 289 T CA -1.025 61.176 62.100 0.167 0.000 1.008 289 T CB 1.716 70.644 68.868 0.099 0.000 1.259 289 T HN 0.632 nan 8.240 nan 0.000 0.520 290 N N -0.340 118.440 118.700 0.134 0.000 2.317 290 N HA 0.204 4.944 4.740 0.000 0.000 0.245 290 N C 0.968 176.481 175.510 0.006 0.000 1.294 290 N CA 0.094 53.181 53.050 0.061 0.000 0.924 290 N CB -0.209 38.385 38.487 0.179 0.000 1.186 290 N HN 0.899 nan 8.380 nan 0.000 0.495 291 T N -4.468 110.083 114.554 -0.005 0.000 3.163 291 T HA 0.124 4.475 4.350 0.000 0.000 0.252 291 T C -0.001 174.705 174.700 0.009 0.000 1.056 291 T CA -0.391 61.705 62.100 -0.007 0.000 0.947 291 T CB -0.707 68.149 68.868 -0.020 0.000 1.016 291 T HN 0.530 nan 8.240 nan 0.000 0.554 292 E N 2.194 122.407 120.200 0.022 0.000 2.415 292 E HA 0.143 4.493 4.350 0.000 0.000 0.263 292 E C -0.079 176.532 176.600 0.017 0.000 0.995 292 E CA 0.086 56.499 56.400 0.022 0.000 0.915 292 E CB 0.523 30.240 29.700 0.029 0.000 0.951 292 E HN 0.240 nan 8.360 nan 0.000 0.449 293 K N 2.476 122.885 120.400 0.015 0.000 2.166 293 K HA 0.428 4.748 4.320 0.000 0.000 0.245 293 K C 0.040 176.650 176.600 0.016 0.000 0.967 293 K CA -0.738 55.558 56.287 0.014 0.000 0.863 293 K CB 1.259 33.765 32.500 0.009 0.000 1.107 293 K HN 0.387 nan 8.250 nan 0.000 0.436 294 L N 2.357 123.592 121.223 0.019 0.000 2.399 294 L HA 0.177 4.517 4.340 0.000 0.000 0.266 294 L C -1.130 175.748 176.870 0.014 0.000 1.114 294 L CA -1.681 53.171 54.840 0.020 0.000 0.804 294 L CB 0.402 42.477 42.059 0.026 0.000 1.146 294 L HN 0.388 nan 8.230 nan 0.000 0.451 295 P HA -0.094 nan 4.420 nan 0.000 0.215 295 P C -0.308 176.996 177.300 0.007 0.000 1.157 295 P CA 1.203 64.308 63.100 0.010 0.000 0.874 295 P CB 0.163 31.869 31.700 0.011 0.000 0.790 296 T N -3.550 111.009 114.554 0.009 0.000 2.912 296 T HA 0.481 4.832 4.350 0.000 0.000 0.299 296 T C -2.991 171.713 174.700 0.007 0.000 1.052 296 T CA -2.331 59.772 62.100 0.005 0.000 0.996 296 T CB 1.492 70.363 68.868 0.004 0.000 1.070 296 T HN -0.301 nan 8.240 nan 0.000 0.465 297 P HA 0.298 nan 4.420 nan 0.000 0.264 297 P C -0.383 176.914 177.300 -0.003 0.000 1.193 297 P CA -0.389 62.706 63.100 -0.009 0.000 0.763 297 P CB 0.164 31.840 31.700 -0.040 0.000 0.810 298 I N -1.312 119.269 120.570 0.020 0.000 2.863 298 I HA 0.597 4.768 4.170 0.000 0.000 0.311 298 I C -0.277 175.859 176.117 0.032 0.000 1.026 298 I CA -1.162 60.159 61.300 0.034 0.000 1.077 298 I CB 2.371 40.407 38.000 0.061 0.000 1.262 298 I HN 0.159 nan 8.210 nan 0.000 0.461 299 E N 3.765 123.995 120.200 0.050 0.000 2.166 299 E HA 0.467 4.818 4.350 0.000 0.000 0.275 299 E C -1.446 175.259 176.600 0.176 0.000 0.941 299 E CA -0.846 55.597 56.400 0.072 0.000 0.784 299 E CB 1.795 31.541 29.700 0.076 0.000 1.115 299 E HN 0.603 nan 8.360 nan 0.000 0.399 300 L N 6.150 127.552 121.223 0.298 0.000 2.290 300 L HA 0.320 4.661 4.340 0.000 0.000 0.284 300 L C -2.089 175.028 176.870 0.412 0.000 1.078 300 L CA -2.123 52.937 54.840 0.368 0.000 0.815 300 L CB 0.957 43.290 42.059 0.456 0.000 1.162 300 L HN 0.394 nan 8.230 nan 0.000 0.435 301 P HA 0.123 nan 4.420 nan 0.000 0.273 301 P C -0.865 176.463 177.300 0.045 0.000 1.319 301 P CA -0.235 62.936 63.100 0.120 0.000 0.885 301 P CB 0.501 32.247 31.700 0.077 0.000 1.015 302 L N 4.315 125.485 121.223 -0.089 0.000 2.305 302 L HA 0.571 4.911 4.340 0.000 0.000 0.284 302 L C -0.444 176.247 176.870 -0.297 0.000 1.013 302 L CA -0.642 54.019 54.840 -0.299 0.000 0.819 302 L CB 1.393 42.971 42.059 -0.802 0.000 1.227 302 L HN -0.038 nan 8.230 nan 0.000 0.417 303 K N 3.493 123.762 120.400 -0.219 0.000 2.274 303 K HA 0.709 5.029 4.320 0.000 0.000 0.262 303 K C -1.327 175.125 176.600 -0.247 0.000 0.961 303 K CA -0.337 55.835 56.287 -0.192 0.000 0.833 303 K CB 1.959 34.393 32.500 -0.111 0.000 1.102 303 K HN 0.425 nan 8.250 nan 0.000 0.436 304 V N 3.680 123.420 119.914 -0.291 0.000 2.495 304 V HA 0.490 4.610 4.120 0.000 0.000 0.298 304 V C -0.542 175.383 176.094 -0.281 0.000 1.031 304 V CA -0.882 61.196 62.300 -0.370 0.000 0.871 304 V CB 1.779 33.231 31.823 -0.619 0.000 0.988 304 V HN 0.580 nan 8.190 nan 0.000 0.432 305 K N 3.123 123.364 120.400 -0.265 0.000 2.426 305 K HA 0.713 5.033 4.320 0.000 0.000 0.254 305 K C -1.531 174.938 176.600 -0.219 0.000 0.936 305 K CA -0.610 55.563 56.287 -0.189 0.000 0.801 305 K CB 2.509 34.931 32.500 -0.131 0.000 1.139 305 K HN 0.442 nan 8.250 nan 0.000 0.424 306 V N 4.673 124.475 119.914 -0.187 0.000 2.357 306 V HA 0.187 4.307 4.120 0.000 0.000 0.284 306 V C 0.012 176.000 176.094 -0.177 0.000 1.018 306 V CA -0.666 61.473 62.300 -0.269 0.000 0.841 306 V CB 0.954 32.631 31.823 -0.243 0.000 0.991 306 V HN 0.888 nan 8.190 nan 0.000 0.437 307 H N 3.621 122.662 119.070 -0.049 0.000 2.713 307 H HA -0.219 4.337 4.556 0.000 0.000 0.311 307 H C 1.536 176.849 175.328 -0.025 0.000 1.175 307 H CA 1.225 57.256 56.048 -0.028 0.000 1.143 307 H CB -1.309 28.442 29.762 -0.019 0.000 1.434 307 H HN 1.389 nan 8.280 nan 0.000 0.418 308 G N -0.649 108.174 108.800 0.039 0.000 2.179 308 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 308 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 308 G C 0.346 175.249 174.900 0.005 0.000 0.977 308 G CA 0.784 45.897 45.100 0.021 0.000 0.641 308 G HN 0.669 nan 8.290 nan 0.000 0.533 309 K N 0.798 121.199 120.400 0.002 0.000 2.164 309 K HA 0.457 4.777 4.320 0.000 0.000 0.258 309 K C -0.648 175.930 176.600 -0.037 0.000 0.951 309 K CA -0.744 55.538 56.287 -0.008 0.000 0.844 309 K CB 0.826 33.333 32.500 0.012 0.000 1.099 309 K HN 0.098 nan 8.250 nan 0.000 0.435 310 D N 0.873 121.250 120.400 -0.037 0.000 2.488 310 D HA -0.034 4.607 4.640 0.000 0.000 0.238 310 D C -0.907 175.364 176.300 -0.048 0.000 1.138 310 D CA 1.253 55.221 54.000 -0.053 0.000 0.873 310 D CB 0.692 41.467 40.800 -0.042 0.000 1.183 310 D HN 0.194 nan 8.370 nan 0.000 0.458 311 S N 2.750 118.410 115.700 -0.067 0.000 2.733 311 S HA 0.355 4.826 4.470 0.000 0.000 0.307 311 S C -2.587 172.022 174.600 0.016 0.000 1.127 311 S CA -1.548 56.645 58.200 -0.012 0.000 1.097 311 S CB 0.803 64.000 63.200 -0.005 0.000 1.003 311 S HN 0.256 nan 8.310 nan 0.000 0.477 312 P HA 0.096 nan 4.420 nan 0.000 0.266 312 P C -0.412 176.904 177.300 0.027 0.000 1.195 312 P CA -0.211 62.882 63.100 -0.011 0.000 0.768 312 P CB 0.484 32.161 31.700 -0.037 0.000 0.838 313 L N 2.192 123.402 121.223 -0.021 0.000 2.466 313 L HA 0.394 4.734 4.340 0.000 0.000 0.257 313 L C 0.901 177.712 176.870 -0.100 0.000 1.189 313 L CA -0.165 54.661 54.840 -0.023 0.000 0.813 313 L CB -0.008 42.005 42.059 -0.076 0.000 1.118 313 L HN 0.394 nan 8.230 nan 0.000 0.471 314 K N 0.878 121.191 120.400 -0.145 0.000 2.581 314 K HA 0.321 4.641 4.320 0.000 0.000 0.249 314 K C -1.483 174.938 176.600 -0.298 0.000 0.966 314 K CA -0.518 55.530 56.287 -0.397 0.000 0.811 314 K CB 0.615 32.747 32.500 -0.613 0.000 1.223 314 K HN 0.374 nan 8.250 nan 0.000 0.438 315 Y N 0.959 121.306 120.300 0.078 0.000 3.477 315 Y HA -0.267 4.283 4.550 0.000 0.000 0.216 315 Y C -1.036 174.957 175.900 0.155 0.000 1.296 315 Y CA 0.679 58.826 58.100 0.079 0.000 1.535 315 Y CB -1.914 36.574 38.460 0.047 0.000 1.482 315 Y HN 0.628 nan 8.280 nan 0.000 0.597 316 W N 5.590 126.919 121.300 0.049 0.000 2.332 316 W HA 0.454 5.114 4.660 0.000 0.000 0.306 316 W C -2.027 174.454 176.519 -0.063 0.000 1.149 316 W CA -1.652 55.697 57.345 0.007 0.000 1.271 316 W CB 1.327 30.787 29.460 -0.001 0.000 1.243 316 W HN 0.088 nan 8.180 nan 0.000 0.459 317 P HA 0.275 nan 4.420 nan 0.000 0.276 317 P C -1.027 175.688 177.300 -0.976 0.000 1.261 317 P CA -0.090 62.621 63.100 -0.649 0.000 0.800 317 P CB 1.756 33.072 31.700 -0.641 0.000 1.066 318 K N 0.193 120.174 120.400 -0.698 0.000 2.090 318 K HA 0.528 4.848 4.320 0.000 0.000 0.249 318 K C -0.523 175.582 176.600 -0.824 0.000 0.995 318 K CA -0.297 55.640 56.287 -0.582 0.000 0.914 318 K CB 0.485 32.827 32.500 -0.263 0.000 1.057 318 K HN 0.324 nan 8.250 nan 0.000 0.462 319 F N 0.775 120.636 119.950 -0.147 0.000 2.551 319 F HA 0.153 4.680 4.527 0.000 0.000 0.316 319 F C 0.571 176.324 175.800 -0.079 0.000 1.089 319 F CA -0.877 57.048 58.000 -0.125 0.000 0.915 319 F CB 1.578 40.497 39.000 -0.135 0.000 1.186 319 F HN 0.609 nan 8.300 nan 0.000 0.456 320 D N -0.439 120.034 120.400 0.122 0.000 2.469 320 D HA 0.082 4.722 4.640 0.000 0.000 0.213 320 D C -0.115 176.217 176.300 0.053 0.000 1.135 320 D CA -0.020 54.015 54.000 0.058 0.000 0.834 320 D CB 0.096 40.905 40.800 0.016 0.000 1.009 320 D HN 0.331 nan 8.370 nan 0.000 0.507 321 K N 0.671 121.110 120.400 0.065 0.000 2.174 321 K HA 0.188 4.509 4.320 0.000 0.000 0.275 321 K C 0.921 177.530 176.600 0.014 0.000 1.015 321 K CA -0.521 55.783 56.287 0.028 0.000 0.933 321 K CB 2.218 34.725 32.500 0.013 0.000 1.025 321 K HN -0.234 nan 8.250 nan 0.000 0.463 322 K N 2.227 122.634 120.400 0.012 0.000 2.057 322 K HA -0.174 4.146 4.320 0.000 0.000 0.206 322 K C 0.222 176.817 176.600 -0.007 0.000 1.050 322 K CA 1.524 57.817 56.287 0.009 0.000 0.935 322 K CB 0.201 32.711 32.500 0.018 0.000 0.715 322 K HN 0.631 nan 8.250 nan 0.000 0.439 323 Q N -0.239 119.554 119.800 -0.011 0.000 2.394 323 Q HA 0.559 4.899 4.340 0.000 0.000 0.273 323 Q C -1.176 174.788 176.000 -0.059 0.000 1.089 323 Q CA -0.945 54.840 55.803 -0.031 0.000 0.812 323 Q CB 1.911 30.646 28.738 -0.005 0.000 1.353 323 Q HN 0.072 nan 8.270 nan 0.000 0.438 324 L N 1.249 122.410 121.223 -0.105 0.000 2.422 324 L HA 0.789 5.130 4.340 0.000 0.000 0.264 324 L C -0.690 176.098 176.870 -0.136 0.000 0.984 324 L CA -1.286 53.474 54.840 -0.133 0.000 0.819 324 L CB 2.387 44.296 42.059 -0.249 0.000 1.330 324 L HN 0.980 nan 8.230 nan 0.000 0.410 325 A N 2.243 125.008 122.820 -0.091 0.000 2.407 325 A HA 0.341 4.661 4.320 0.000 0.000 0.248 325 A C 1.076 178.577 177.584 -0.138 0.000 1.082 325 A CA -0.116 51.857 52.037 -0.107 0.000 0.785 325 A CB 0.235 19.275 19.000 0.066 0.000 1.020 325 A HN 0.787 nan 8.150 nan 0.000 0.489 326 I N 1.744 122.225 120.570 -0.148 0.000 2.264 326 I HA -0.287 3.883 4.170 0.000 0.000 0.248 326 I C 2.648 178.611 176.117 -0.257 0.000 1.111 326 I CA 1.969 63.193 61.300 -0.126 0.000 1.382 326 I CB -0.234 37.785 38.000 0.031 0.000 1.060 326 I HN 0.862 nan 8.210 nan 0.000 0.418 327 S N 1.144 116.645 115.700 -0.331 0.000 2.402 327 S HA -0.103 4.367 4.470 0.000 0.000 0.229 327 S C 2.190 176.671 174.600 -0.198 0.000 1.021 327 S CA 0.794 58.604 58.200 -0.650 0.000 0.974 327 S CB -0.432 62.638 63.200 -0.217 0.000 0.800 327 S HN 0.409 nan 8.310 nan 0.000 0.484 328 A N 1.847 124.624 122.820 -0.072 0.000 1.929 328 A HA 0.250 4.570 4.320 0.000 0.000 0.216 328 A C 2.293 179.851 177.584 -0.043 0.000 1.176 328 A CA 1.081 53.117 52.037 -0.002 0.000 0.628 328 A CB -0.754 18.224 19.000 -0.037 0.000 0.816 328 A HN 0.518 nan 8.150 nan 0.000 0.444 329 L N -0.570 120.540 121.223 -0.188 0.000 2.056 329 L HA -0.196 4.144 4.340 0.000 0.000 0.207 329 L C 2.403 179.089 176.870 -0.306 0.000 1.078 329 L CA 1.807 56.477 54.840 -0.284 0.000 0.749 329 L CB -0.508 41.322 42.059 -0.381 0.000 0.901 329 L HN 0.535 nan 8.230 nan 0.000 0.433 330 D N -0.103 120.132 120.400 -0.274 0.000 2.092 330 D HA -0.307 4.333 4.640 0.000 0.000 0.193 330 D C 2.052 178.407 176.300 0.092 0.000 0.994 330 D CA 1.432 55.375 54.000 -0.095 0.000 0.828 330 D CB -0.134 40.701 40.800 0.059 0.000 0.963 330 D HN 0.207 nan 8.370 nan 0.000 0.450 331 F N 1.261 121.291 119.950 0.134 0.000 2.095 331 F HA -0.146 4.381 4.527 0.000 0.000 0.298 331 F C 2.200 178.139 175.800 0.232 0.000 1.104 331 F CA 1.508 59.690 58.000 0.304 0.000 1.232 331 F CB -0.199 38.914 39.000 0.188 0.000 0.987 331 F HN -0.065 nan 8.300 nan 0.000 0.475 332 E N 0.680 120.935 120.200 0.091 0.000 2.085 332 E HA -0.217 4.133 4.350 0.000 0.000 0.194 332 E C 2.423 179.160 176.600 0.229 0.000 0.994 332 E CA 1.841 58.320 56.400 0.132 0.000 0.801 332 E CB -0.605 29.204 29.700 0.181 0.000 0.743 332 E HN 0.523 nan 8.360 nan 0.000 0.453 333 I N 0.780 121.406 120.570 0.093 0.000 2.163 333 I HA -0.258 3.912 4.170 0.000 0.000 0.240 333 I C 2.615 178.675 176.117 -0.096 0.000 1.081 333 I CA 1.161 62.442 61.300 -0.031 0.000 1.353 333 I CB -0.223 37.566 38.000 -0.351 0.000 1.054 333 I HN -0.020 nan 8.210 nan 0.000 0.407 334 R N -0.530 119.880 120.500 -0.150 0.000 2.115 334 R HA -0.199 4.141 4.340 0.000 0.000 0.230 334 R C 2.322 178.534 176.300 -0.145 0.000 1.111 334 R CA 1.435 57.403 56.100 -0.220 0.000 0.976 334 R CB -0.654 29.328 30.300 -0.531 0.000 0.870 334 R HN 0.430 nan 8.270 nan 0.000 0.445 335 H N 1.140 120.035 119.070 -0.290 0.000 2.353 335 H HA -0.157 4.399 4.556 0.000 0.000 0.300 335 H C 2.238 177.538 175.328 -0.047 0.000 1.090 335 H CA 2.029 57.925 56.048 -0.252 0.000 1.327 335 H CB 0.059 29.470 29.762 -0.585 0.000 1.383 335 H HN 0.079 nan 8.280 nan 0.000 0.508 336 Q N 0.410 120.236 119.800 0.043 0.000 2.124 336 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 336 Q C 2.088 178.118 176.000 0.050 0.000 0.977 336 Q CA 1.844 57.700 55.803 0.089 0.000 0.850 336 Q CB -0.405 28.457 28.738 0.206 0.000 0.901 336 Q HN 0.640 nan 8.270 nan 0.000 0.429 337 L N 0.038 121.248 121.223 -0.021 0.000 2.109 337 L HA -0.073 4.268 4.340 0.000 0.000 0.207 337 L C 2.549 179.371 176.870 -0.080 0.000 1.086 337 L CA 1.575 56.399 54.840 -0.026 0.000 0.760 337 L CB -0.960 40.980 42.059 -0.198 0.000 0.910 337 L HN 0.447 nan 8.230 nan 0.000 0.437 338 T N -3.737 110.740 114.554 -0.128 0.000 2.896 338 T HA -0.111 4.239 4.350 0.000 0.000 0.263 338 T C 1.874 176.519 174.700 -0.093 0.000 1.050 338 T CA 0.523 62.570 62.100 -0.088 0.000 1.140 338 T CB -0.067 68.827 68.868 0.044 0.000 0.877 338 T HN 0.163 nan 8.240 nan 0.000 0.457 339 Q N 0.790 120.485 119.800 -0.175 0.000 2.062 339 Q HA 0.176 4.516 4.340 0.000 0.000 0.196 339 Q C 2.416 178.334 176.000 -0.137 0.000 0.967 339 Q CA 0.939 56.644 55.803 -0.163 0.000 0.832 339 Q CB -0.240 28.345 28.738 -0.256 0.000 0.899 339 Q HN 0.492 nan 8.270 nan 0.000 0.442 340 I N -0.303 120.148 120.570 -0.197 0.000 3.035 340 I HA -0.057 4.113 4.170 0.000 0.000 0.271 340 I C 1.266 177.030 176.117 -0.588 0.000 1.190 340 I CA 0.914 61.977 61.300 -0.395 0.000 1.472 340 I CB -0.671 37.008 38.000 -0.535 0.000 1.116 340 I HN 0.239 nan 8.210 nan 0.000 0.443 341 H N 0.547 119.540 119.070 -0.129 0.000 2.592 341 H HA 0.347 4.903 4.556 0.000 0.000 0.279 341 H C 1.388 176.638 175.328 -0.130 0.000 1.089 341 H CA 0.689 56.654 56.048 -0.139 0.000 1.150 341 H CB 0.719 30.374 29.762 -0.178 0.000 1.575 341 H HN 0.360 nan 8.280 nan 0.000 0.547 342 G N 1.850 110.621 108.800 -0.048 0.000 2.168 342 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 342 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 342 G C 0.236 175.102 174.900 -0.058 0.000 0.997 342 G CA 0.345 45.423 45.100 -0.037 0.000 0.708 342 G HN 0.347 nan 8.290 nan 0.000 0.520 343 L N -0.341 120.797 121.223 -0.142 0.000 2.499 343 L HA 0.467 4.807 4.340 0.000 0.000 0.273 343 L C 1.332 178.059 176.870 -0.239 0.000 1.195 343 L CA 0.629 55.274 54.840 -0.325 0.000 0.882 343 L CB -0.366 41.341 42.059 -0.586 0.000 1.133 343 L HN 0.645 nan 8.230 nan 0.000 0.483 344 Y N 2.200 122.531 120.300 0.051 0.000 4.929 344 Y HA -0.304 4.247 4.550 0.000 0.000 0.253 344 Y C 1.652 177.595 175.900 0.072 0.000 0.946 344 Y CA 1.254 59.400 58.100 0.076 0.000 1.905 344 Y CB -1.850 36.680 38.460 0.116 0.000 1.400 344 Y HN 0.674 nan 8.280 nan 0.000 0.531 345 R N 0.721 121.321 120.500 0.166 0.000 2.276 345 R HA 0.266 4.606 4.340 0.000 0.000 0.196 345 R C 0.491 176.850 176.300 0.098 0.000 0.961 345 R CA 0.967 57.141 56.100 0.122 0.000 1.024 345 R CB 0.391 30.739 30.300 0.081 0.000 0.940 345 R HN 0.387 nan 8.270 nan 0.000 0.480 346 S N -1.669 114.090 115.700 0.098 0.000 2.565 346 S HA 0.106 4.576 4.470 0.000 0.000 0.269 346 S C 0.581 175.237 174.600 0.093 0.000 1.153 346 S CA -0.730 57.519 58.200 0.083 0.000 0.835 346 S CB 1.678 64.918 63.200 0.067 0.000 1.122 346 S HN 0.056 nan 8.310 nan 0.000 0.462 347 S N 0.253 116.001 115.700 0.081 0.000 2.493 347 S HA -0.168 4.302 4.470 0.000 0.000 0.243 347 S C 1.117 175.770 174.600 0.089 0.000 0.991 347 S CA 1.362 59.610 58.200 0.081 0.000 0.957 347 S CB -0.815 62.421 63.200 0.061 0.000 0.756 347 S HN 0.890 nan 8.310 nan 0.000 0.521 348 D N 0.776 121.236 120.400 0.099 0.000 2.350 348 D HA 0.023 4.663 4.640 0.000 0.000 0.213 348 D C 0.241 176.656 176.300 0.193 0.000 1.031 348 D CA 0.144 54.230 54.000 0.142 0.000 0.861 348 D CB -0.076 40.805 40.800 0.134 0.000 0.926 348 D HN 0.354 nan 8.370 nan 0.000 0.520 349 K N 0.564 121.028 120.400 0.108 0.000 2.679 349 K HA 0.212 4.532 4.320 0.000 0.000 0.188 349 K C -0.103 176.522 176.600 0.041 0.000 1.055 349 K CA -0.120 56.179 56.287 0.020 0.000 1.006 349 K CB 1.184 33.659 32.500 -0.042 0.000 1.317 349 K HN 0.050 nan 8.250 nan 0.000 0.584 350 T N -3.071 111.536 114.554 0.088 0.000 3.144 350 T HA 0.289 4.639 4.350 0.000 0.000 0.290 350 T C 0.611 175.414 174.700 0.171 0.000 0.966 350 T CA -0.385 61.826 62.100 0.184 0.000 0.907 350 T CB 0.932 69.906 68.868 0.176 0.000 1.152 350 T HN 0.346 nan 8.240 nan 0.000 0.532 351 G N -1.273 107.576 108.800 0.082 0.000 2.645 351 G HA2 0.745 4.705 3.960 0.000 0.000 0.292 351 G HA3 0.745 4.705 3.960 0.000 0.000 0.292 351 G C -0.301 174.611 174.900 0.022 0.000 1.415 351 G CA -0.232 44.916 45.100 0.080 0.000 0.785 351 G HN 1.001 nan 8.290 nan 0.000 0.483 352 G N -1.477 107.354 108.800 0.051 0.000 2.260 352 G HA2 0.620 4.581 3.960 0.000 0.000 0.250 352 G HA3 0.620 4.581 3.960 0.000 0.000 0.250 352 G C -1.094 173.871 174.900 0.109 0.000 1.340 352 G CA 0.606 45.728 45.100 0.037 0.000 1.056 352 G HN 2.358 nan 8.290 nan 0.000 0.471 353 Y N -2.204 118.069 120.300 -0.045 0.000 2.741 353 Y HA 0.751 5.301 4.550 0.000 0.000 0.339 353 Y C -1.184 174.724 175.900 0.013 0.000 1.226 353 Y CA -1.865 56.184 58.100 -0.085 0.000 1.072 353 Y CB 0.593 38.987 38.460 -0.110 0.000 1.331 353 Y HN 1.359 nan 8.280 nan 0.000 0.453 354 W N 1.446 122.788 121.300 0.071 0.000 2.844 354 W HA 0.824 5.485 4.660 0.000 0.000 0.340 354 W C -1.912 174.751 176.519 0.240 0.000 1.093 354 W CA -1.207 56.139 57.345 0.002 0.000 1.212 354 W CB 2.240 31.681 29.460 -0.030 0.000 1.422 354 W HN 0.822 nan 8.180 nan 0.000 0.515 355 K N 3.050 123.850 120.400 0.667 0.000 2.513 355 K HA 0.498 4.818 4.320 0.000 0.000 0.251 355 K C -1.741 175.149 176.600 0.484 0.000 0.939 355 K CA -0.686 55.930 56.287 0.547 0.000 0.793 355 K CB 2.319 35.041 32.500 0.370 0.000 1.241 355 K HN 0.677 nan 8.250 nan 0.000 0.431 356 I N 2.973 123.858 120.570 0.525 0.000 2.354 356 I HA 0.231 4.401 4.170 0.000 0.000 0.292 356 I C -0.356 175.933 176.117 0.287 0.000 0.989 356 I CA -0.626 60.895 61.300 0.368 0.000 1.188 356 I CB 2.137 40.379 38.000 0.403 0.000 1.342 356 I HN 0.484 nan 8.210 nan 0.000 0.457 357 T N 6.840 121.507 114.554 0.189 0.000 2.770 357 T HA 0.465 4.815 4.350 0.000 0.000 0.283 357 T C 0.168 174.940 174.700 0.120 0.000 0.988 357 T CA -0.689 61.487 62.100 0.127 0.000 0.957 357 T CB 1.054 69.974 68.868 0.087 0.000 0.930 357 T HN 0.268 nan 8.240 nan 0.000 0.443 358 M N 2.596 122.263 119.600 0.112 0.000 2.197 358 M HA 0.309 4.789 4.480 0.000 0.000 0.305 358 M C 1.550 177.889 176.300 0.065 0.000 1.162 358 M CA -0.723 54.640 55.300 0.104 0.000 1.099 358 M CB 0.070 32.741 32.600 0.118 0.000 1.430 358 M HN 0.386 nan 8.290 nan 0.000 0.481 359 N N 1.576 120.310 118.700 0.058 0.000 2.205 359 N HA -0.168 4.572 4.740 0.000 0.000 0.186 359 N C 0.789 176.317 175.510 0.030 0.000 1.015 359 N CA 1.476 54.551 53.050 0.042 0.000 0.862 359 N CB -0.331 38.180 38.487 0.039 0.000 0.986 359 N HN 0.613 nan 8.380 nan 0.000 0.429 360 D N -1.370 119.047 120.400 0.029 0.000 2.363 360 D HA 0.092 4.732 4.640 0.000 0.000 0.226 360 D C 1.248 177.551 176.300 0.005 0.000 1.020 360 D CA 0.824 54.833 54.000 0.015 0.000 0.892 360 D CB -0.322 40.486 40.800 0.014 0.000 0.900 360 D HN 0.252 nan 8.370 nan 0.000 0.531 361 G N -0.051 108.753 108.800 0.008 0.000 2.194 361 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 361 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 361 G C 0.412 175.296 174.900 -0.028 0.000 0.987 361 G CA 0.285 45.383 45.100 -0.004 0.000 0.635 361 G HN 0.842 nan 8.290 nan 0.000 0.520 362 S N 0.443 116.116 115.700 -0.045 0.000 2.585 362 S HA 0.678 5.148 4.470 0.000 0.000 0.273 362 S C 0.309 174.820 174.600 -0.149 0.000 1.339 362 S CA 0.932 59.061 58.200 -0.117 0.000 1.028 362 S CB 1.756 64.867 63.200 -0.148 0.000 0.906 362 S HN 1.698 nan 8.310 nan 0.000 0.528 363 T N -0.804 113.604 114.554 -0.244 0.000 2.907 363 T HA 0.704 5.054 4.350 0.000 0.000 0.290 363 T C -1.541 172.938 174.700 -0.369 0.000 1.066 363 T CA -0.742 61.254 62.100 -0.174 0.000 1.012 363 T CB 0.810 69.647 68.868 -0.051 0.000 1.184 363 T HN 0.662 nan 8.240 nan 0.000 0.522 364 Y N 0.332 120.710 120.300 0.130 0.000 2.457 364 Y HA 0.596 5.146 4.550 0.000 0.000 0.343 364 Y C -0.100 175.865 175.900 0.109 0.000 0.994 364 Y CA -0.835 57.356 58.100 0.151 0.000 1.031 364 Y CB 2.428 41.072 38.460 0.306 0.000 1.246 364 Y HN 0.977 nan 8.280 nan 0.000 0.449 365 Q N 0.488 120.271 119.800 -0.027 0.000 2.511 365 Q HA 0.862 5.202 4.340 0.000 0.000 0.289 365 Q C -1.688 173.856 176.000 -0.759 0.000 1.021 365 Q CA -1.131 54.414 55.803 -0.430 0.000 0.785 365 Q CB 2.760 31.387 28.738 -0.184 0.000 1.472 365 Q HN 0.489 nan 8.270 nan 0.000 0.411 366 S N 0.209 115.242 115.700 -1.112 0.000 2.540 366 S HA 0.291 4.761 4.470 0.000 0.000 0.275 366 S C -1.857 172.487 174.600 -0.427 0.000 1.123 366 S CA -0.609 57.126 58.200 -0.776 0.000 0.907 366 S CB 1.717 64.386 63.200 -0.886 0.000 1.081 366 S HN 0.693 nan 8.310 nan 0.000 0.476 367 D N 3.292 123.577 120.400 -0.192 0.000 2.325 367 D HA 0.227 4.867 4.640 0.000 0.000 0.251 367 D C 1.285 177.597 176.300 0.020 0.000 1.196 367 D CA -0.209 53.760 54.000 -0.052 0.000 0.866 367 D CB 0.687 41.466 40.800 -0.034 0.000 1.101 367 D HN 0.569 nan 8.370 nan 0.000 0.476 368 L N 2.721 123.979 121.223 0.059 0.000 2.362 368 L HA -0.129 4.211 4.340 0.000 0.000 0.219 368 L C 2.096 179.114 176.870 0.248 0.000 1.134 368 L CA 0.849 55.773 54.840 0.139 0.000 0.807 368 L CB -0.367 41.726 42.059 0.057 0.000 0.927 368 L HN 0.401 nan 8.230 nan 0.000 0.447 369 S N -1.602 114.198 115.700 0.166 0.000 2.603 369 S HA 0.071 4.542 4.470 0.000 0.000 0.220 369 S C 0.627 175.292 174.600 0.110 0.000 0.967 369 S CA -0.050 58.246 58.200 0.160 0.000 0.920 369 S CB 0.040 63.304 63.200 0.106 0.000 0.773 369 S HN 0.319 nan 8.310 nan 0.000 0.529 370 K N 0.498 120.963 120.400 0.109 0.000 2.444 370 K HA 0.451 4.771 4.320 0.000 0.000 0.252 370 K C -0.950 175.738 176.600 0.146 0.000 0.993 370 K CA -0.915 55.420 56.287 0.080 0.000 0.847 370 K CB 1.687 34.208 32.500 0.035 0.000 1.340 370 K HN -0.029 nan 8.250 nan 0.000 0.446 371 K N 1.260 121.735 120.400 0.124 0.000 2.295 371 K HA 0.108 4.428 4.320 0.000 0.000 0.270 371 K C -0.487 176.241 176.600 0.214 0.000 1.011 371 K CA -0.311 56.101 56.287 0.208 0.000 0.953 371 K CB 0.346 32.865 32.500 0.032 0.000 0.956 371 K HN 0.429 nan 8.250 nan 0.000 0.477 372 F N 2.597 122.665 119.950 0.198 0.000 2.635 372 F HA -0.098 4.429 4.527 0.000 0.000 0.379 372 F C 0.453 176.202 175.800 -0.085 0.000 1.094 372 F CA 0.549 58.575 58.000 0.043 0.000 1.300 372 F CB 0.413 39.408 39.000 -0.009 0.000 1.035 372 F HN 0.562 nan 8.300 nan 0.000 0.581 373 E N 5.546 125.261 120.200 -0.808 0.000 1.814 373 E HA 0.001 4.351 4.350 0.000 0.000 0.264 373 E C 0.045 176.377 176.600 -0.448 0.000 1.179 373 E CA -0.077 56.035 56.400 -0.479 0.000 0.972 373 E CB 0.012 29.485 29.700 -0.379 0.000 1.077 373 E HN 0.767 nan 8.360 nan 0.000 0.417 374 Y N 1.857 122.172 120.300 0.025 0.000 2.242 374 Y HA -0.230 4.320 4.550 0.000 0.000 0.291 374 Y C 2.095 178.101 175.900 0.178 0.000 1.137 374 Y CA 1.526 59.774 58.100 0.247 0.000 1.181 374 Y CB -0.153 38.458 38.460 0.252 0.000 0.989 374 Y HN 0.571 nan 8.280 nan 0.000 0.527 375 N N -0.637 118.209 118.700 0.244 0.000 2.573 375 N HA -0.103 4.637 4.740 0.000 0.000 0.187 375 N C 0.790 176.417 175.510 0.195 0.000 1.107 375 N CA 1.467 54.626 53.050 0.181 0.000 0.918 375 N CB -0.932 37.622 38.487 0.112 0.000 0.966 375 N HN 0.356 nan 8.380 nan 0.000 0.448 376 T N -4.468 110.206 114.554 0.199 0.000 3.231 376 T HA 0.164 4.514 4.350 0.000 0.000 0.292 376 T C 0.022 174.908 174.700 0.310 0.000 1.001 376 T CA -0.734 61.548 62.100 0.303 0.000 0.920 376 T CB -0.204 68.764 68.868 0.167 0.000 1.140 376 T HN 0.209 nan 8.240 nan 0.000 0.525 377 E N 2.229 122.634 120.200 0.343 0.000 2.452 377 E HA 0.112 4.462 4.350 0.000 0.000 0.261 377 E C -0.149 176.715 176.600 0.441 0.000 0.987 377 E CA -0.166 56.490 56.400 0.426 0.000 0.926 377 E CB 0.503 30.598 29.700 0.658 0.000 0.934 377 E HN 0.143 nan 8.360 nan 0.000 0.452 378 K N 4.099 124.684 120.400 0.307 0.000 2.090 378 K HA 0.366 4.686 4.320 0.000 0.000 0.250 378 K C -2.340 174.302 176.600 0.071 0.000 1.004 378 K CA -2.113 54.311 56.287 0.228 0.000 0.919 378 K CB 0.304 32.935 32.500 0.219 0.000 1.045 378 K HN 0.410 nan 8.250 nan 0.000 0.471 379 P HA 0.087 nan 4.420 nan 0.000 0.268 379 P C -2.351 174.788 177.300 -0.267 0.000 1.208 379 P CA -0.752 62.251 63.100 -0.163 0.000 0.777 379 P CB -0.263 31.437 31.700 0.000 0.000 0.875 380 P HA 0.065 nan 4.420 nan 0.000 0.268 380 P C -0.393 176.817 177.300 -0.150 0.000 1.208 380 P CA 0.408 63.349 63.100 -0.265 0.000 0.777 380 P CB 0.168 31.756 31.700 -0.186 0.000 0.875 381 I N -1.457 119.024 120.570 -0.148 0.000 2.910 381 I HA 0.525 4.695 4.170 0.000 0.000 0.310 381 I C -0.365 175.717 176.117 -0.059 0.000 1.043 381 I CA -1.173 60.074 61.300 -0.088 0.000 1.053 381 I CB 1.764 39.696 38.000 -0.114 0.000 1.242 381 I HN 0.028 nan 8.210 nan 0.000 0.452 382 N N 3.861 122.551 118.700 -0.017 0.000 2.430 382 N HA 0.246 4.986 4.740 0.000 0.000 0.265 382 N C 1.050 176.553 175.510 -0.012 0.000 1.100 382 N CA -0.244 52.801 53.050 -0.008 0.000 0.961 382 N CB 1.767 40.262 38.487 0.014 0.000 1.075 382 N HN 0.795 nan 8.380 nan 0.000 0.478 383 I N -0.784 119.767 120.570 -0.031 0.000 2.830 383 I HA -0.101 4.069 4.170 0.000 0.000 0.263 383 I C 0.984 177.109 176.117 0.014 0.000 1.230 383 I CA 0.967 62.248 61.300 -0.032 0.000 1.480 383 I CB -0.117 37.834 38.000 -0.082 0.000 1.095 383 I HN 0.212 nan 8.210 nan 0.000 0.455 384 D N 1.102 121.516 120.400 0.022 0.000 2.349 384 D HA -0.119 4.521 4.640 0.000 0.000 0.224 384 D C 1.192 177.515 176.300 0.038 0.000 1.029 384 D CA 0.441 54.462 54.000 0.034 0.000 0.879 384 D CB -0.265 40.554 40.800 0.031 0.000 0.906 384 D HN 0.600 nan 8.370 nan 0.000 0.528 385 E N -0.096 120.128 120.200 0.040 0.000 2.501 385 E HA 0.241 4.591 4.350 0.000 0.000 0.201 385 E C 0.288 176.926 176.600 0.064 0.000 1.016 385 E CA -0.298 56.132 56.400 0.050 0.000 0.920 385 E CB 0.917 30.649 29.700 0.052 0.000 1.023 385 E HN 0.315 nan 8.360 nan 0.000 0.474 386 I N 1.771 122.379 120.570 0.064 0.000 2.441 386 I HA 0.023 4.193 4.170 0.000 0.000 0.287 386 I C 1.351 177.513 176.117 0.075 0.000 1.049 386 I CA 0.197 61.545 61.300 0.079 0.000 1.381 386 I CB 1.171 39.213 38.000 0.071 0.000 1.409 386 I HN -0.020 nan 8.210 nan 0.000 0.523 387 K N 3.708 124.154 120.400 0.078 0.000 2.108 387 K HA 0.078 4.398 4.320 0.000 0.000 0.204 387 K C 0.401 177.041 176.600 0.067 0.000 1.036 387 K CA 0.926 57.252 56.287 0.065 0.000 0.965 387 K CB 0.440 32.974 32.500 0.057 0.000 0.804 387 K HN 0.827 nan 8.250 nan 0.000 0.454 388 T N -1.557 113.043 114.554 0.077 0.000 2.864 388 T HA 0.591 4.942 4.350 0.000 0.000 0.299 388 T C -0.557 174.197 174.700 0.090 0.000 1.166 388 T CA -0.963 61.180 62.100 0.072 0.000 1.007 388 T CB 1.777 70.680 68.868 0.058 0.000 1.219 388 T HN 0.035 nan 8.240 nan 0.000 0.506 389 I N 1.603 122.213 120.570 0.066 0.000 2.512 389 I HA 0.439 4.609 4.170 0.000 0.000 0.287 389 I C -0.614 175.511 176.117 0.013 0.000 1.069 389 I CA -0.792 60.546 61.300 0.064 0.000 1.056 389 I CB 2.046 40.059 38.000 0.021 0.000 1.229 389 I HN 0.849 nan 8.210 nan 0.000 0.429 390 E N 5.803 126.039 120.200 0.059 0.000 2.288 390 E HA 0.871 5.222 4.350 0.000 0.000 0.268 390 E C -1.577 174.990 176.600 -0.055 0.000 0.885 390 E CA -1.123 55.269 56.400 -0.014 0.000 0.767 390 E CB 3.152 32.869 29.700 0.029 0.000 1.220 390 E HN 0.557 nan 8.360 nan 0.000 0.427 391 A N 2.458 125.153 122.820 -0.208 0.000 2.422 391 A HA 0.553 4.873 4.320 0.000 0.000 0.302 391 A C -1.035 176.287 177.584 -0.437 0.000 1.041 391 A CA -0.721 51.126 52.037 -0.317 0.000 0.708 391 A CB 1.611 20.459 19.000 -0.255 0.000 1.257 391 A HN 0.670 nan 8.150 nan 0.000 0.414 392 E N 1.556 121.378 120.200 -0.630 0.000 2.246 392 E HA 0.479 4.829 4.350 0.000 0.000 0.266 392 E C -1.354 175.023 176.600 -0.372 0.000 0.880 392 E CA -0.387 55.729 56.400 -0.473 0.000 0.762 392 E CB 2.079 31.507 29.700 -0.454 0.000 1.180 392 E HN 0.626 nan 8.360 nan 0.000 0.416 393 I N 3.421 123.812 120.570 -0.299 0.000 2.321 393 I HA 0.242 4.412 4.170 0.000 0.000 0.291 393 I C 0.251 176.236 176.117 -0.220 0.000 0.998 393 I CA -0.692 60.450 61.300 -0.264 0.000 1.227 393 I CB 0.747 38.557 38.000 -0.318 0.000 1.368 393 I HN 0.366 nan 8.210 nan 0.000 0.466 394 N N 0.000 118.647 118.700 -0.089 0.000 1.763 394 N HA 0.000 4.740 4.740 0.000 0.000 0.220 394 N CA 0.000 53.073 53.050 0.038 0.000 0.885 394 N CB 0.000 38.529 38.487 0.070 0.000 1.341 394 N HN 0.000 nan 8.380 nan 0.000 0.667