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 1aw7_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 FEIRHALTQI 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 0.050 0.000 1.055 201 S CA 0.000 58.225 58.200 0.042 0.000 1.107 201 S CB 0.000 63.221 63.200 0.035 0.000 0.593 202 T N -0.472 114.116 114.554 0.057 0.000 2.950 202 T HA 0.737 5.084 4.350 -0.005 0.000 0.288 202 T C -0.151 174.580 174.700 0.051 0.000 1.035 202 T CA -0.728 61.411 62.100 0.065 0.000 1.028 202 T CB 0.675 69.594 68.868 0.086 0.000 1.109 202 T HN 0.988 nan 8.240 nan 0.000 0.514 203 N N 0.193 118.923 118.700 0.049 0.000 2.434 203 N HA 0.209 4.946 4.740 -0.005 0.000 0.266 203 N C 0.303 175.831 175.510 0.031 0.000 1.223 203 N CA -0.661 52.410 53.050 0.036 0.000 0.972 203 N CB 0.038 38.545 38.487 0.033 0.000 1.207 203 N HN 0.514 nan 8.380 nan 0.000 0.525 204 D N -0.503 119.912 120.400 0.024 0.000 2.221 204 D HA -0.142 4.495 4.640 -0.005 0.000 0.204 204 D C 0.783 177.090 176.300 0.012 0.000 0.982 204 D CA 1.119 55.130 54.000 0.019 0.000 0.857 204 D CB -0.217 40.593 40.800 0.016 0.000 0.934 204 D HN 0.512 nan 8.370 nan 0.000 0.475 205 N N 0.626 119.331 118.700 0.008 0.000 2.106 205 N HA -0.087 4.650 4.740 -0.005 0.000 0.188 205 N C 1.905 177.398 175.510 -0.028 0.000 1.029 205 N CA 0.468 53.514 53.050 -0.006 0.000 0.848 205 N CB -0.279 38.209 38.487 0.001 0.000 1.007 205 N HN 0.215 nan 8.380 nan 0.000 0.423 206 I N 1.372 121.934 120.570 -0.014 0.000 2.315 206 I HA -0.158 4.009 4.170 -0.005 0.000 0.248 206 I C 1.855 177.946 176.117 -0.044 0.000 1.117 206 I CA 1.013 62.285 61.300 -0.047 0.000 1.404 206 I CB -0.652 37.381 38.000 0.054 0.000 1.071 206 I HN 0.184 nan 8.210 nan 0.000 0.419 207 K N 0.384 120.790 120.400 0.011 0.000 2.147 207 K HA -0.192 4.125 4.320 -0.005 0.000 0.205 207 K C 1.814 178.433 176.600 0.031 0.000 1.049 207 K CA 1.136 57.444 56.287 0.035 0.000 0.936 207 K CB -0.096 32.429 32.500 0.040 0.000 0.722 207 K HN 0.323 nan 8.250 nan 0.000 0.446 208 D N 1.023 121.430 120.400 0.012 0.000 2.097 208 D HA -0.128 4.509 4.640 -0.005 0.000 0.195 208 D C 1.994 178.321 176.300 0.046 0.000 0.989 208 D CA 0.996 55.013 54.000 0.029 0.000 0.827 208 D CB 0.105 40.907 40.800 0.002 0.000 0.966 208 D HN 0.115 nan 8.370 nan 0.000 0.456 209 L N 0.502 121.692 121.223 -0.055 0.000 2.042 209 L HA -0.203 4.134 4.340 -0.005 0.000 0.210 209 L C 2.658 179.572 176.870 0.073 0.000 1.076 209 L CA 0.500 55.295 54.840 -0.074 0.000 0.749 209 L CB -0.443 41.257 42.059 -0.599 0.000 0.893 209 L HN 0.129 nan 8.230 nan 0.000 0.432 210 L N 0.138 121.357 121.223 -0.006 0.000 2.012 210 L HA -0.261 4.076 4.340 -0.005 0.000 0.210 210 L C 2.053 179.054 176.870 0.220 0.000 1.073 210 L CA 1.956 56.920 54.840 0.208 0.000 0.748 210 L CB -0.707 41.465 42.059 0.188 0.000 0.891 210 L HN 0.189 nan 8.230 nan 0.000 0.431 211 D N -1.121 119.373 120.400 0.157 0.000 2.092 211 D HA -0.278 4.359 4.640 -0.005 0.000 0.193 211 D C 1.832 178.210 176.300 0.130 0.000 0.994 211 D CA 1.535 55.611 54.000 0.127 0.000 0.828 211 D CB -0.504 40.363 40.800 0.111 0.000 0.963 211 D HN 0.586 nan 8.370 nan 0.000 0.450 212 W N 0.700 121.987 121.300 -0.021 0.000 2.333 212 W HA -0.253 4.409 4.660 0.003 0.000 0.316 212 W C 1.392 177.817 176.519 -0.157 0.000 1.215 212 W CA 1.117 58.379 57.345 -0.138 0.000 1.278 212 W CB -0.625 28.696 29.460 -0.231 0.000 1.154 212 W HN 0.072 nan 8.180 nan 0.000 0.486 213 Y N 1.037 121.478 120.300 0.234 0.000 2.578 213 Y HA -0.087 4.458 4.550 -0.008 0.000 0.297 213 Y C 2.324 178.302 175.900 0.128 0.000 1.176 213 Y CA 1.306 59.508 58.100 0.171 0.000 1.315 213 Y CB -0.476 38.207 38.460 0.372 0.000 1.031 213 Y HN -0.064 nan 8.280 nan 0.000 0.524 214 S N -2.340 113.469 115.700 0.183 0.000 2.650 214 S HA 0.061 4.528 4.470 -0.005 0.000 0.240 214 S C 1.026 175.623 174.600 -0.005 0.000 1.007 214 S CA 0.043 58.333 58.200 0.150 0.000 0.984 214 S CB -0.313 62.984 63.200 0.163 0.000 0.910 214 S HN 0.229 nan 8.310 nan 0.000 0.509 215 S N 0.768 116.387 115.700 -0.136 0.000 2.614 215 S HA 0.596 5.063 4.470 -0.005 0.000 0.230 215 S C 1.155 175.581 174.600 -0.290 0.000 0.952 215 S CA -0.043 58.038 58.200 -0.199 0.000 0.949 215 S CB -0.583 62.489 63.200 -0.213 0.000 0.786 215 S HN 1.399 nan 8.310 nan 0.000 0.478 216 G N 1.069 109.672 108.800 -0.329 0.000 2.725 216 G HA2 0.103 4.060 3.960 -0.005 0.000 0.220 216 G HA3 0.103 4.060 3.960 -0.005 0.000 0.220 216 G C -0.405 174.172 174.900 -0.539 0.000 1.357 216 G CA -0.390 44.481 45.100 -0.380 0.000 0.866 216 G HN 1.789 nan 8.290 nan 0.000 0.548 217 S N -0.904 114.508 115.700 -0.480 0.000 2.588 217 S HA 0.684 5.152 4.470 -0.005 0.000 0.269 217 S C -1.752 172.651 174.600 -0.329 0.000 1.157 217 S CA -0.468 57.401 58.200 -0.552 0.000 0.824 217 S CB 2.543 65.206 63.200 -0.894 0.000 1.126 217 S HN 0.871 nan 8.310 nan 0.000 0.464 218 D N 1.411 121.656 120.400 -0.260 0.000 2.168 218 D HA 0.602 5.239 4.640 -0.005 0.000 0.246 218 D C -0.849 175.356 176.300 -0.158 0.000 1.050 218 D CA 0.008 53.867 54.000 -0.235 0.000 0.857 218 D CB 1.934 42.647 40.800 -0.146 0.000 1.169 218 D HN 0.555 nan 8.370 nan 0.000 0.453 219 T N 2.101 116.468 114.554 -0.312 0.000 2.840 219 T HA 0.505 4.852 4.350 -0.005 0.000 0.287 219 T C -0.797 173.675 174.700 -0.379 0.000 0.991 219 T CA -0.447 61.544 62.100 -0.182 0.000 0.964 219 T CB 0.434 69.240 68.868 -0.104 0.000 0.954 219 T HN 0.103 nan 8.240 nan 0.000 0.438 220 F N 1.751 121.706 119.950 0.008 0.000 2.588 220 F HA 0.626 5.153 4.527 0.001 0.000 0.310 220 F C 0.559 176.361 175.800 0.002 0.000 1.082 220 F CA -0.772 57.230 58.000 0.003 0.000 0.929 220 F CB 2.374 41.374 39.000 0.000 0.000 1.254 220 F HN 0.503 nan 8.300 nan 0.000 0.455 221 T N -1.548 113.130 114.554 0.206 0.000 2.887 221 T HA 0.422 4.769 4.350 -0.005 0.000 0.288 221 T C -0.419 174.330 174.700 0.081 0.000 1.021 221 T CA -1.004 61.159 62.100 0.104 0.000 1.000 221 T CB 1.396 70.303 68.868 0.065 0.000 1.034 221 T HN 0.639 nan 8.240 nan 0.000 0.467 222 N N 0.406 119.125 118.700 0.031 0.000 2.727 222 N HA -0.158 4.580 4.740 -0.005 0.000 0.249 222 N C -0.286 175.221 175.510 -0.006 0.000 1.048 222 N CA 0.754 53.807 53.050 0.004 0.000 0.714 222 N CB -1.181 37.314 38.487 0.012 0.000 0.959 222 N HN 0.642 nan 8.380 nan 0.000 0.544 223 S N 0.232 115.921 115.700 -0.019 0.000 2.593 223 S HA 0.146 4.614 4.470 -0.005 0.000 0.269 223 S C 0.424 174.986 174.600 -0.064 0.000 1.334 223 S CA -0.373 57.794 58.200 -0.054 0.000 1.015 223 S CB 1.284 64.442 63.200 -0.070 0.000 0.912 223 S HN 0.243 nan 8.310 nan 0.000 0.541 224 E N 1.419 121.580 120.200 -0.064 0.000 2.145 224 E HA 0.343 4.690 4.350 -0.005 0.000 0.270 224 E C -1.240 175.333 176.600 -0.045 0.000 0.906 224 E CA -0.603 55.767 56.400 -0.050 0.000 0.761 224 E CB 1.032 30.710 29.700 -0.038 0.000 1.116 224 E HN 0.333 nan 8.360 nan 0.000 0.408 225 V N 6.636 126.532 119.914 -0.031 0.000 2.529 225 V HA -0.024 4.093 4.120 -0.005 0.000 0.292 225 V C 1.284 177.374 176.094 -0.007 0.000 1.028 225 V CA 0.466 62.760 62.300 -0.011 0.000 1.074 225 V CB 0.706 32.543 31.823 0.023 0.000 0.958 225 V HN 0.810 nan 8.190 nan 0.000 0.481 226 L N 2.571 123.787 121.223 -0.013 0.000 2.408 226 L HA 0.379 4.716 4.340 -0.005 0.000 0.215 226 L C 0.471 177.339 176.870 -0.004 0.000 1.081 226 L CA 0.583 55.415 54.840 -0.014 0.000 0.840 226 L CB 0.250 42.294 42.059 -0.026 0.000 1.002 226 L HN 0.770 nan 8.230 nan 0.000 0.468 227 D N -1.457 118.945 120.400 0.004 0.000 2.720 227 D HA 0.207 4.844 4.640 -0.005 0.000 0.239 227 D C -1.569 174.740 176.300 0.015 0.000 1.218 227 D CA -0.494 53.510 54.000 0.007 0.000 0.748 227 D CB 1.174 41.975 40.800 0.003 0.000 1.387 227 D HN -0.190 nan 8.370 nan 0.000 0.438 228 N N 1.656 120.362 118.700 0.010 0.000 2.594 228 N HA 0.361 5.098 4.740 -0.005 0.000 0.280 228 N C -1.280 174.226 175.510 -0.007 0.000 1.156 228 N CA -0.284 52.767 53.050 0.002 0.000 0.831 228 N CB 1.420 39.903 38.487 -0.006 0.000 1.379 228 N HN 0.284 nan 8.380 nan 0.000 0.536 229 S N 1.810 117.513 115.700 0.004 0.000 2.552 229 S HA 0.288 4.755 4.470 -0.005 0.000 0.271 229 S C 1.399 175.992 174.600 -0.011 0.000 1.168 229 S CA -0.477 57.724 58.200 0.001 0.000 1.026 229 S CB 0.446 63.655 63.200 0.016 0.000 1.120 229 S HN 0.443 nan 8.310 nan 0.000 0.514 230 L N 1.186 122.406 121.223 -0.006 0.000 2.034 230 L HA 0.230 4.567 4.340 -0.005 0.000 0.203 230 L C 2.287 179.158 176.870 0.002 0.000 1.074 230 L CA 2.025 56.853 54.840 -0.020 0.000 0.748 230 L CB -1.454 40.595 42.059 -0.016 0.000 0.905 230 L HN 0.775 nan 8.230 nan 0.000 0.439 231 G N -1.689 107.134 108.800 0.038 0.000 2.744 231 G HA2 0.082 4.039 3.960 -0.005 0.000 0.211 231 G HA3 0.082 4.039 3.960 -0.005 0.000 0.211 231 G C 0.216 175.223 174.900 0.177 0.000 1.143 231 G CA 0.727 45.883 45.100 0.093 0.000 0.788 231 G HN 0.500 nan 8.290 nan 0.000 0.534 232 S N -1.256 114.536 115.700 0.153 0.000 2.607 232 S HA 0.786 5.253 4.470 -0.005 0.000 0.273 232 S C -0.974 173.719 174.600 0.155 0.000 1.148 232 S CA -0.948 57.374 58.200 0.203 0.000 0.833 232 S CB 2.100 65.371 63.200 0.118 0.000 1.130 232 S HN 0.010 nan 8.310 nan 0.000 0.470 233 M N 1.165 120.880 119.600 0.192 0.000 2.572 233 M HA 0.559 5.037 4.480 -0.005 0.000 0.299 233 M C -0.669 175.676 176.300 0.074 0.000 1.205 233 M CA -0.522 54.851 55.300 0.122 0.000 0.876 233 M CB 2.802 35.499 32.600 0.161 0.000 1.728 233 M HN 0.764 nan 8.290 nan 0.000 0.458 234 R N 2.157 122.673 120.500 0.028 0.000 2.409 234 R HA 0.740 5.077 4.340 -0.005 0.000 0.313 234 R C -1.940 174.344 176.300 -0.026 0.000 0.953 234 R CA -0.298 55.793 56.100 -0.016 0.000 0.849 234 R CB 1.071 31.359 30.300 -0.020 0.000 1.171 234 R HN 0.722 nan 8.270 nan 0.000 0.458 235 I N 3.419 123.956 120.570 -0.055 0.000 2.509 235 I HA 0.336 4.503 4.170 -0.005 0.000 0.293 235 I C -0.497 175.547 176.117 -0.122 0.000 1.020 235 I CA -0.791 60.466 61.300 -0.072 0.000 1.088 235 I CB 2.220 40.188 38.000 -0.054 0.000 1.267 235 I HN 0.388 nan 8.210 nan 0.000 0.430 236 K N 5.635 125.966 120.400 -0.115 0.000 2.235 236 K HA 0.416 4.734 4.320 -0.005 0.000 0.266 236 K C -0.818 175.680 176.600 -0.170 0.000 0.980 236 K CA -0.612 55.592 56.287 -0.137 0.000 0.849 236 K CB 0.890 33.334 32.500 -0.093 0.000 1.098 236 K HN 0.531 nan 8.250 nan 0.000 0.445 237 N N 1.304 119.851 118.700 -0.255 0.000 2.482 237 N HA 0.034 4.771 4.740 -0.005 0.000 0.279 237 N C 0.898 176.310 175.510 -0.162 0.000 1.182 237 N CA -0.116 52.733 53.050 -0.335 0.000 0.969 237 N CB 1.605 39.569 38.487 -0.872 0.000 1.201 237 N HN 0.718 nan 8.380 nan 0.000 0.523 238 T N -2.684 111.836 114.554 -0.056 0.000 2.946 238 T HA -0.188 4.160 4.350 -0.005 0.000 0.271 238 T C 0.780 175.506 174.700 0.043 0.000 1.104 238 T CA 1.204 63.318 62.100 0.023 0.000 1.114 238 T CB -0.207 68.707 68.868 0.078 0.000 0.867 238 T HN 0.611 nan 8.240 nan 0.000 0.513 239 D N 0.319 120.753 120.400 0.058 0.000 2.349 239 D HA 0.248 4.885 4.640 -0.005 0.000 0.214 239 D C 1.642 177.966 176.300 0.039 0.000 1.063 239 D CA 0.531 54.584 54.000 0.089 0.000 0.847 239 D CB -0.484 40.434 40.800 0.196 0.000 0.933 239 D HN 0.578 nan 8.370 nan 0.000 0.513 240 G N 0.371 109.160 108.800 -0.018 0.000 2.213 240 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.236 240 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.236 240 G C 0.443 175.305 174.900 -0.064 0.000 0.991 240 G CA 0.316 45.397 45.100 -0.031 0.000 0.629 240 G HN 0.773 nan 8.290 nan 0.000 0.517 241 S N 0.414 116.058 115.700 -0.093 0.000 2.614 241 S HA 0.765 5.232 4.470 -0.005 0.000 0.265 241 S C 0.054 174.494 174.600 -0.266 0.000 1.303 241 S CA -0.471 57.626 58.200 -0.172 0.000 1.000 241 S CB 1.743 64.844 63.200 -0.163 0.000 0.935 241 S HN 0.500 nan 8.310 nan 0.000 0.551 242 I N 1.300 121.672 120.570 -0.331 0.000 2.474 242 I HA 0.451 4.618 4.170 -0.005 0.000 0.294 242 I C -0.072 175.831 176.117 -0.355 0.000 1.005 242 I CA -0.769 60.362 61.300 -0.281 0.000 1.113 242 I CB 1.551 39.411 38.000 -0.233 0.000 1.289 242 I HN 0.694 nan 8.210 nan 0.000 0.436 243 S N 6.235 121.783 115.700 -0.253 0.000 2.454 243 S HA 0.663 5.130 4.470 -0.005 0.000 0.306 243 S C -0.294 174.202 174.600 -0.173 0.000 1.100 243 S CA -0.612 57.463 58.200 -0.208 0.000 1.087 243 S CB 1.358 64.497 63.200 -0.102 0.000 1.019 243 S HN 0.320 nan 8.310 nan 0.000 0.480 244 L N 4.530 125.626 121.223 -0.212 0.000 2.277 244 L HA 0.541 4.878 4.340 -0.005 0.000 0.284 244 L C -0.812 176.039 176.870 -0.033 0.000 1.028 244 L CA -0.301 54.481 54.840 -0.097 0.000 0.835 244 L CB 0.576 42.589 42.059 -0.078 0.000 1.215 244 L HN 0.501 nan 8.230 nan 0.000 0.425 245 I N 4.993 125.569 120.570 0.009 0.000 2.339 245 I HA 0.381 4.548 4.170 -0.005 0.000 0.290 245 I C 0.262 176.328 176.117 -0.085 0.000 0.994 245 I CA -0.686 60.589 61.300 -0.043 0.000 1.191 245 I CB 1.870 39.868 38.000 -0.003 0.000 1.343 245 I HN 0.532 nan 8.210 nan 0.000 0.458 246 I N 2.320 122.764 120.570 -0.210 0.000 2.577 246 I HA 0.519 4.686 4.170 -0.005 0.000 0.300 246 I C -1.274 174.519 176.117 -0.539 0.000 0.990 246 I CA -0.159 61.033 61.300 -0.180 0.000 1.283 246 I CB 1.189 39.135 38.000 -0.089 0.000 1.411 246 I HN 0.304 nan 8.210 nan 0.000 0.515 247 F N 4.299 124.224 119.950 -0.043 0.000 2.691 247 F HA 0.410 4.935 4.527 -0.004 0.000 0.371 247 F C -1.747 174.041 175.800 -0.021 0.000 1.159 247 F CA -1.319 56.641 58.000 -0.066 0.000 1.174 247 F CB 1.157 40.047 39.000 -0.183 0.000 1.419 247 F HN 0.426 nan 8.300 nan 0.000 0.514 248 P HA -0.006 nan 4.420 nan 0.000 0.245 248 P C 0.470 177.843 177.300 0.121 0.000 1.212 248 P CA 0.464 63.620 63.100 0.093 0.000 0.774 248 P CB 0.650 32.391 31.700 0.067 0.000 0.999 249 S N 1.663 117.475 115.700 0.186 0.000 2.554 249 S HA 0.356 4.823 4.470 -0.005 0.000 0.278 249 S C -1.519 173.104 174.600 0.039 0.000 1.242 249 S CA -1.685 56.623 58.200 0.179 0.000 1.051 249 S CB 0.942 64.356 63.200 0.357 0.000 0.986 249 S HN -0.080 nan 8.310 nan 0.000 0.502 250 P HA 0.049 nan 4.420 nan 0.000 0.241 250 P C -0.100 176.918 177.300 -0.471 0.000 1.191 250 P CA 0.724 63.597 63.100 -0.380 0.000 0.771 250 P CB -0.110 31.260 31.700 -0.551 0.000 0.929 251 Y N -2.280 118.115 120.300 0.158 0.000 2.458 251 Y HA 0.255 4.802 4.550 -0.005 0.000 0.256 251 Y C 0.475 176.536 175.900 0.269 0.000 1.159 251 Y CA -0.416 57.788 58.100 0.173 0.000 1.261 251 Y CB 0.067 38.624 38.460 0.161 0.000 1.119 251 Y HN -0.141 nan 8.280 nan 0.000 0.524 252 Y N 0.442 120.859 120.300 0.195 0.000 2.359 252 Y HA 0.593 5.139 4.550 -0.005 0.000 0.336 252 Y C -1.223 174.772 175.900 0.159 0.000 1.098 252 Y CA -1.803 56.418 58.100 0.201 0.000 1.272 252 Y CB 1.154 39.792 38.460 0.297 0.000 1.112 252 Y HN -0.215 nan 8.280 nan 0.000 0.481 253 S N 8.127 123.787 115.700 -0.067 0.000 2.789 253 S HA 0.621 5.088 4.470 -0.005 0.000 0.286 253 S C -2.849 171.544 174.600 -0.345 0.000 1.153 253 S CA -1.157 56.845 58.200 -0.331 0.000 1.084 253 S CB 0.653 63.759 63.200 -0.157 0.000 1.036 253 S HN 0.499 nan 8.310 nan 0.000 0.484 254 P HA 0.260 nan 4.420 nan 0.000 0.269 254 P C 0.028 177.146 177.300 -0.305 0.000 1.209 254 P CA -0.250 62.669 63.100 -0.303 0.000 0.776 254 P CB 0.665 32.260 31.700 -0.175 0.000 0.876 255 A N 1.966 124.542 122.820 -0.406 0.000 2.308 255 A HA 0.178 4.495 4.320 -0.005 0.000 0.217 255 A C 0.311 177.722 177.584 -0.288 0.000 1.216 255 A CA -0.237 51.609 52.037 -0.319 0.000 0.864 255 A CB -0.874 17.950 19.000 -0.293 0.000 0.902 255 A HN 0.470 nan 8.150 nan 0.000 0.499 256 F N 2.127 122.035 119.950 -0.070 0.000 2.623 256 F HA 0.176 4.701 4.527 -0.004 0.000 0.386 256 F C 1.543 177.314 175.800 -0.047 0.000 1.068 256 F CA 0.975 58.947 58.000 -0.047 0.000 1.265 256 F CB 0.088 39.066 39.000 -0.037 0.000 1.026 256 F HN 0.199 nan 8.300 nan 0.000 0.568 257 T N 0.321 114.943 114.554 0.115 0.000 2.937 257 T HA 0.327 4.674 4.350 -0.005 0.000 0.283 257 T C -0.239 174.499 174.700 0.062 0.000 1.012 257 T CA -1.407 60.728 62.100 0.057 0.000 0.997 257 T CB 1.166 70.047 68.868 0.022 0.000 1.136 257 T HN 0.599 nan 8.240 nan 0.000 0.551 258 K N 0.045 120.465 120.400 0.034 0.000 2.504 258 K HA 0.218 4.535 4.320 -0.005 0.000 0.278 258 K C 1.401 178.016 176.600 0.024 0.000 1.025 258 K CA 1.298 57.599 56.287 0.023 0.000 1.093 258 K CB -0.838 31.669 32.500 0.012 0.000 0.873 258 K HN 1.149 nan 8.250 nan 0.000 0.483 259 G N 2.629 111.440 108.800 0.018 0.000 2.179 259 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.260 259 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.260 259 G C -0.087 174.826 174.900 0.022 0.000 0.977 259 G CA 0.381 45.489 45.100 0.014 0.000 0.641 259 G HN 0.695 nan 8.290 nan 0.000 0.533 260 E N 0.350 120.575 120.200 0.042 0.000 2.349 260 E HA 0.455 4.802 4.350 -0.005 0.000 0.262 260 E C 0.016 176.611 176.600 -0.009 0.000 1.088 260 E CA -0.577 55.855 56.400 0.054 0.000 0.899 260 E CB 0.511 30.299 29.700 0.147 0.000 1.044 260 E HN -0.031 nan 8.360 nan 0.000 0.420 261 K N 1.291 121.671 120.400 -0.034 0.000 2.172 261 K HA 0.353 4.670 4.320 -0.005 0.000 0.276 261 K C -0.393 176.083 176.600 -0.208 0.000 1.013 261 K CA -0.474 55.764 56.287 -0.082 0.000 0.913 261 K CB 1.239 33.713 32.500 -0.044 0.000 1.055 261 K HN 0.389 nan 8.250 nan 0.000 0.461 262 V N -1.442 118.332 119.914 -0.234 0.000 3.078 262 V HA 0.579 4.696 4.120 -0.005 0.000 0.311 262 V C -0.762 175.239 176.094 -0.155 0.000 1.138 262 V CA -1.101 60.981 62.300 -0.363 0.000 1.007 262 V CB 2.468 33.997 31.823 -0.490 0.000 1.045 262 V HN 0.470 nan 8.190 nan 0.000 0.432 263 D N 2.151 122.483 120.400 -0.114 0.000 2.163 263 D HA 0.692 5.330 4.640 -0.005 0.000 0.248 263 D C -0.644 175.681 176.300 0.042 0.000 1.035 263 D CA -0.051 53.946 54.000 -0.006 0.000 0.872 263 D CB 1.961 42.762 40.800 0.001 0.000 1.183 263 D HN 0.637 nan 8.370 nan 0.000 0.445 264 L N 2.022 123.310 121.223 0.108 0.000 2.341 264 L HA 0.479 4.816 4.340 -0.005 0.000 0.278 264 L C -0.557 176.404 176.870 0.151 0.000 1.005 264 L CA -0.830 54.101 54.840 0.151 0.000 0.818 264 L CB 1.244 43.428 42.059 0.209 0.000 1.259 264 L HN 0.143 nan 8.230 nan 0.000 0.418 265 N N 1.115 119.913 118.700 0.162 0.000 2.690 265 N HA 0.422 5.159 4.740 -0.005 0.000 0.255 265 N C -0.768 174.951 175.510 0.348 0.000 1.195 265 N CA -0.229 52.953 53.050 0.220 0.000 0.790 265 N CB 2.038 40.596 38.487 0.120 0.000 1.216 265 N HN 0.536 nan 8.380 nan 0.000 0.528 266 T N -0.298 114.412 114.554 0.261 0.000 2.778 266 T HA 0.498 4.845 4.350 -0.005 0.000 0.293 266 T C -1.554 173.110 174.700 -0.060 0.000 1.144 266 T CA -0.560 61.665 62.100 0.210 0.000 1.010 266 T CB 1.219 70.169 68.868 0.137 0.000 1.325 266 T HN 0.064 nan 8.240 nan 0.000 0.515 267 K N 1.713 122.067 120.400 -0.077 0.000 2.316 267 K HA 0.510 4.827 4.320 -0.005 0.000 0.251 267 K C -0.469 176.044 176.600 -0.146 0.000 0.934 267 K CA -0.847 55.274 56.287 -0.278 0.000 0.802 267 K CB 1.848 34.099 32.500 -0.416 0.000 1.171 267 K HN 0.500 nan 8.250 nan 0.000 0.426 268 R N 0.466 120.847 120.500 -0.199 0.000 2.539 268 R HA 0.079 4.416 4.340 -0.005 0.000 0.275 268 R C 1.075 177.396 176.300 0.035 0.000 1.077 268 R CA 0.045 56.109 56.100 -0.060 0.000 1.097 268 R CB 0.511 30.769 30.300 -0.070 0.000 1.018 268 R HN 0.701 nan 8.270 nan 0.000 0.483 269 T N -1.397 113.237 114.554 0.133 0.000 3.054 269 T HA 0.130 4.477 4.350 -0.005 0.000 0.255 269 T C 0.202 174.970 174.700 0.113 0.000 1.035 269 T CA -0.151 62.060 62.100 0.185 0.000 0.941 269 T CB 0.008 68.936 68.868 0.100 0.000 1.026 269 T HN 0.689 nan 8.240 nan 0.000 0.533 270 K N -0.386 120.071 120.400 0.095 0.000 2.755 270 K HA 0.413 4.730 4.320 -0.005 0.000 0.294 270 K C -1.703 174.949 176.600 0.086 0.000 1.060 270 K CA -1.276 55.034 56.287 0.039 0.000 0.845 270 K CB 0.758 33.208 32.500 -0.083 0.000 1.539 270 K HN -0.171 nan 8.250 nan 0.000 0.379 271 K N 1.357 121.794 120.400 0.061 0.000 2.401 271 K HA 0.153 4.470 4.320 -0.005 0.000 0.278 271 K C -0.365 176.355 176.600 0.199 0.000 1.018 271 K CA 0.021 56.371 56.287 0.105 0.000 0.981 271 K CB 0.890 33.440 32.500 0.084 0.000 0.933 271 K HN 0.450 nan 8.250 nan 0.000 0.477 272 S N 2.716 118.512 115.700 0.160 0.000 2.572 272 S HA 0.061 4.528 4.470 -0.005 0.000 0.279 272 S C -0.114 174.539 174.600 0.087 0.000 1.341 272 S CA -0.392 57.823 58.200 0.025 0.000 1.043 272 S CB 0.651 63.665 63.200 -0.310 0.000 0.887 272 S HN 0.409 nan 8.310 nan 0.000 0.516 273 Q N 0.824 120.647 119.800 0.039 0.000 2.544 273 Q HA 0.413 4.750 4.340 -0.005 0.000 0.291 273 Q C -1.237 174.794 176.000 0.053 0.000 1.068 273 Q CA -0.878 55.023 55.803 0.164 0.000 0.785 273 Q CB 1.327 30.209 28.738 0.240 0.000 1.481 273 Q HN 0.658 nan 8.270 nan 0.000 0.430 274 H N 1.344 120.540 119.070 0.211 0.000 2.459 274 H HA 0.265 4.818 4.556 -0.006 0.000 0.332 274 H C -0.063 175.318 175.328 0.089 0.000 1.094 274 H CA -0.066 56.073 56.048 0.153 0.000 1.224 274 H CB 1.764 31.589 29.762 0.105 0.000 1.449 274 H HN 0.709 nan 8.280 nan 0.000 0.484 275 T N -0.586 114.062 114.554 0.157 0.000 2.816 275 T HA 0.030 4.377 4.350 -0.005 0.000 0.282 275 T C 1.581 176.341 174.700 0.101 0.000 0.993 275 T CA -0.267 61.894 62.100 0.101 0.000 0.994 275 T CB 0.782 69.683 68.868 0.054 0.000 1.025 275 T HN 0.565 nan 8.240 nan 0.000 0.529 276 S N -0.230 115.509 115.700 0.066 0.000 2.469 276 S HA -0.112 4.355 4.470 -0.005 0.000 0.238 276 S C 1.171 175.792 174.600 0.035 0.000 0.998 276 S CA 0.855 59.083 58.200 0.047 0.000 0.957 276 S CB -0.714 62.505 63.200 0.032 0.000 0.764 276 S HN 0.855 nan 8.310 nan 0.000 0.514 277 E N 0.957 121.180 120.200 0.039 0.000 2.479 277 E HA 0.382 4.729 4.350 -0.005 0.000 0.193 277 E C 1.151 177.775 176.600 0.040 0.000 1.049 277 E CA 0.242 56.659 56.400 0.028 0.000 0.870 277 E CB -0.176 29.537 29.700 0.021 0.000 0.944 277 E HN 0.599 nan 8.360 nan 0.000 0.492 278 G N 1.090 109.935 108.800 0.075 0.000 2.132 278 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.228 278 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.228 278 G C 0.233 175.248 174.900 0.193 0.000 1.000 278 G CA 0.204 45.379 45.100 0.124 0.000 0.693 278 G HN 0.249 nan 8.290 nan 0.000 0.515 279 T N 0.545 115.179 114.554 0.133 0.000 2.856 279 T HA 0.443 4.790 4.350 -0.005 0.000 0.292 279 T C -0.362 174.371 174.700 0.055 0.000 0.980 279 T CA -0.150 61.992 62.100 0.070 0.000 1.091 279 T CB 1.405 70.271 68.868 -0.003 0.000 0.936 279 T HN 0.254 nan 8.240 nan 0.000 0.503 280 Y N 4.458 124.616 120.300 -0.238 0.000 2.365 280 Y HA 0.390 4.935 4.550 -0.007 0.000 0.340 280 Y C -0.453 175.118 175.900 -0.549 0.000 1.016 280 Y CA -1.661 56.138 58.100 -0.501 0.000 1.196 280 Y CB 0.162 38.369 38.460 -0.422 0.000 1.167 280 Y HN 0.367 nan 8.280 nan 0.000 0.509 281 I N 6.610 126.768 120.570 -0.687 0.000 2.433 281 I HA 0.241 4.408 4.170 -0.005 0.000 0.292 281 I C -0.384 175.067 176.117 -1.109 0.000 1.001 281 I CA -0.815 59.989 61.300 -0.827 0.000 1.119 281 I CB 1.350 38.980 38.000 -0.617 0.000 1.289 281 I HN 0.535 nan 8.210 nan 0.000 0.438 282 H N 5.786 124.389 119.070 -0.779 0.000 2.472 282 H HA 0.471 5.025 4.556 -0.003 0.000 0.338 282 H C -1.086 173.807 175.328 -0.726 0.000 1.133 282 H CA -0.628 55.047 56.048 -0.621 0.000 1.216 282 H CB 1.534 31.080 29.762 -0.360 0.000 1.497 282 H HN 0.269 nan 8.280 nan 0.000 0.500 283 F N 2.118 122.062 119.950 -0.010 0.000 2.347 283 F HA 0.342 4.865 4.527 -0.006 0.000 0.366 283 F C 0.621 176.401 175.800 -0.034 0.000 1.107 283 F CA -0.538 57.443 58.000 -0.032 0.000 1.058 283 F CB 1.080 40.056 39.000 -0.039 0.000 1.236 283 F HN 0.331 nan 8.300 nan 0.000 0.456 284 Q N 2.574 122.414 119.800 0.068 0.000 2.572 284 Q HA 0.746 5.083 4.340 -0.005 0.000 0.284 284 Q C -1.316 174.638 176.000 -0.076 0.000 1.091 284 Q CA -1.271 54.535 55.803 0.004 0.000 0.840 284 Q CB 3.494 32.224 28.738 -0.012 0.000 1.433 284 Q HN 0.672 nan 8.270 nan 0.000 0.471 285 I N 0.278 120.778 120.570 -0.117 0.000 2.610 285 I HA 0.401 4.568 4.170 -0.005 0.000 0.289 285 I C -0.792 175.188 176.117 -0.229 0.000 1.163 285 I CA 0.063 61.196 61.300 -0.279 0.000 1.044 285 I CB 1.611 39.377 38.000 -0.390 0.000 1.251 285 I HN 0.782 nan 8.210 nan 0.000 0.424 286 S N 4.403 119.814 115.700 -0.481 0.000 3.460 286 S HA -0.105 4.362 4.470 -0.005 0.000 0.637 286 S C 0.680 175.358 174.600 0.131 0.000 2.505 286 S CA 1.368 59.463 58.200 -0.175 0.000 2.686 286 S CB -1.197 62.243 63.200 0.399 0.000 0.330 286 S HN 2.607 nan 8.310 nan 0.000 1.795 287 G N -1.048 108.015 108.800 0.439 0.000 2.149 287 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.235 287 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.235 287 G C -0.097 175.002 174.900 0.331 0.000 1.018 287 G CA 0.201 45.506 45.100 0.342 0.000 0.728 287 G HN 1.506 nan 8.290 nan 0.000 0.508 288 V N 1.370 121.585 119.914 0.502 0.000 2.417 288 V HA 0.856 4.973 4.120 -0.005 0.000 0.291 288 V C 0.663 176.954 176.094 0.327 0.000 1.024 288 V CA 0.341 62.855 62.300 0.356 0.000 0.861 288 V CB 1.540 33.610 31.823 0.413 0.000 0.985 288 V HN 0.874 nan 8.190 nan 0.000 0.436 289 T N 0.966 115.598 114.554 0.129 0.000 2.804 289 T HA 0.536 4.884 4.350 -0.005 0.000 0.290 289 T C -0.209 174.455 174.700 -0.061 0.000 1.099 289 T CA -0.952 61.231 62.100 0.138 0.000 1.011 289 T CB 1.648 70.562 68.868 0.076 0.000 1.291 289 T HN 0.623 nan 8.240 nan 0.000 0.523 290 N N -0.151 118.605 118.700 0.094 0.000 2.290 290 N HA 0.252 4.989 4.740 -0.005 0.000 0.269 290 N C 0.912 176.401 175.510 -0.034 0.000 1.295 290 N CA 0.186 53.245 53.050 0.016 0.000 0.932 290 N CB -0.435 38.191 38.487 0.232 0.000 1.128 290 N HN 0.912 nan 8.380 nan 0.000 0.532 291 T N -5.136 109.409 114.554 -0.015 0.000 3.092 291 T HA 0.196 4.543 4.350 -0.005 0.000 0.258 291 T C -0.057 174.651 174.700 0.013 0.000 1.031 291 T CA -0.469 61.624 62.100 -0.012 0.000 0.925 291 T CB -0.606 68.250 68.868 -0.020 0.000 1.036 291 T HN 0.485 nan 8.240 nan 0.000 0.544 292 E N 2.091 122.306 120.200 0.025 0.000 2.413 292 E HA 0.216 4.563 4.350 -0.005 0.000 0.263 292 E C -0.340 176.272 176.600 0.019 0.000 1.015 292 E CA -0.053 56.362 56.400 0.025 0.000 0.916 292 E CB 0.510 30.227 29.700 0.029 0.000 0.947 292 E HN 0.121 nan 8.360 nan 0.000 0.440 293 K N 2.196 122.608 120.400 0.020 0.000 2.203 293 K HA 0.441 4.758 4.320 -0.005 0.000 0.251 293 K C -0.163 176.449 176.600 0.020 0.000 0.944 293 K CA -0.746 55.554 56.287 0.022 0.000 0.829 293 K CB 1.242 33.755 32.500 0.023 0.000 1.125 293 K HN 0.382 nan 8.250 nan 0.000 0.430 294 L N 3.085 124.321 121.223 0.022 0.000 2.418 294 L HA 0.216 4.553 4.340 -0.005 0.000 0.265 294 L C -1.046 175.834 176.870 0.016 0.000 1.143 294 L CA -1.714 53.136 54.840 0.017 0.000 0.809 294 L CB 0.412 42.483 42.059 0.019 0.000 1.124 294 L HN 0.379 nan 8.230 nan 0.000 0.456 295 P HA -0.096 nan 4.420 nan 0.000 0.216 295 P C 0.029 177.335 177.300 0.010 0.000 1.153 295 P CA 1.152 64.258 63.100 0.010 0.000 0.858 295 P CB 0.085 31.790 31.700 0.008 0.000 0.789 296 T N -5.936 108.624 114.554 0.009 0.000 2.909 296 T HA 0.586 4.933 4.350 -0.005 0.000 0.299 296 T C -3.090 171.615 174.700 0.008 0.000 1.073 296 T CA -2.455 59.649 62.100 0.007 0.000 0.999 296 T CB 1.642 70.513 68.868 0.005 0.000 1.098 296 T HN -0.312 nan 8.240 nan 0.000 0.477 297 P HA 0.463 nan 4.420 nan 0.000 0.271 297 P C -0.512 176.785 177.300 -0.005 0.000 1.233 297 P CA -0.604 62.499 63.100 0.005 0.000 0.789 297 P CB 0.254 31.947 31.700 -0.012 0.000 0.951 298 I N -3.154 117.413 120.570 -0.006 0.000 2.892 298 I HA 0.572 4.740 4.170 -0.005 0.000 0.306 298 I C -0.801 175.275 176.117 -0.068 0.000 1.078 298 I CA -1.012 60.270 61.300 -0.031 0.000 1.032 298 I CB 2.584 40.566 38.000 -0.031 0.000 1.229 298 I HN 0.144 nan 8.210 nan 0.000 0.435 299 E N 4.758 124.891 120.200 -0.112 0.000 2.151 299 E HA 0.501 4.848 4.350 -0.005 0.000 0.275 299 E C -1.331 175.058 176.600 -0.352 0.000 0.936 299 E CA -0.702 55.587 56.400 -0.186 0.000 0.777 299 E CB 2.293 31.945 29.700 -0.080 0.000 1.108 299 E HN 0.492 nan 8.360 nan 0.000 0.401 300 L N 5.366 126.387 121.223 -0.337 0.000 2.265 300 L HA 0.296 4.633 4.340 -0.005 0.000 0.288 300 L C -1.962 174.517 176.870 -0.650 0.000 1.058 300 L CA -2.066 52.554 54.840 -0.366 0.000 0.809 300 L CB 0.466 42.428 42.059 -0.162 0.000 1.179 300 L HN 0.271 nan 8.230 nan 0.000 0.429 301 P HA 0.061 nan 4.420 nan 0.000 0.274 301 P C -0.874 176.250 177.300 -0.294 0.000 1.291 301 P CA -0.341 62.206 63.100 -0.922 0.000 0.815 301 P CB 1.244 32.548 31.700 -0.660 0.000 0.897 302 L N 5.033 126.205 121.223 -0.085 0.000 2.276 302 L HA 0.379 4.716 4.340 -0.005 0.000 0.286 302 L C -0.116 176.841 176.870 0.145 0.000 1.024 302 L CA -0.345 54.524 54.840 0.048 0.000 0.826 302 L CB 0.833 42.936 42.059 0.073 0.000 1.211 302 L HN 0.141 nan 8.230 nan 0.000 0.422 303 K N 4.684 125.138 120.400 0.089 0.000 2.234 303 K HA 0.596 4.913 4.320 -0.005 0.000 0.277 303 K C -1.045 175.558 176.600 0.005 0.000 1.038 303 K CA -0.662 55.671 56.287 0.077 0.000 0.888 303 K CB 1.747 34.286 32.500 0.066 0.000 1.091 303 K HN 0.424 nan 8.250 nan 0.000 0.467 304 V N 2.840 122.734 119.914 -0.033 0.000 2.581 304 V HA 0.405 4.522 4.120 -0.005 0.000 0.303 304 V C -0.374 175.649 176.094 -0.118 0.000 1.041 304 V CA -0.914 61.290 62.300 -0.159 0.000 0.907 304 V CB 1.618 33.209 31.823 -0.387 0.000 0.994 304 V HN 0.660 nan 8.190 nan 0.000 0.442 305 K N 2.438 122.747 120.400 -0.152 0.000 2.471 305 K HA 0.727 5.044 4.320 -0.005 0.000 0.252 305 K C -1.726 174.785 176.600 -0.150 0.000 0.938 305 K CA -0.470 55.757 56.287 -0.100 0.000 0.796 305 K CB 2.088 34.542 32.500 -0.076 0.000 1.161 305 K HN 0.523 nan 8.250 nan 0.000 0.425 306 V N 5.358 125.204 119.914 -0.113 0.000 2.378 306 V HA 0.258 4.375 4.120 -0.005 0.000 0.288 306 V C -0.092 175.930 176.094 -0.121 0.000 1.016 306 V CA -0.698 61.482 62.300 -0.200 0.000 0.840 306 V CB 1.178 32.915 31.823 -0.144 0.000 0.994 306 V HN 0.963 nan 8.190 nan 0.000 0.431 307 H N 3.768 122.826 119.070 -0.019 0.000 2.741 307 H HA -0.235 4.318 4.556 -0.005 0.000 0.305 307 H C 1.519 176.848 175.328 0.001 0.000 1.169 307 H CA 1.410 57.455 56.048 -0.004 0.000 1.144 307 H CB -1.239 28.525 29.762 0.002 0.000 1.397 307 H HN 1.404 nan 8.280 nan 0.000 0.409 308 G N -0.849 107.991 108.800 0.066 0.000 2.234 308 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.235 308 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.235 308 G C 0.243 175.166 174.900 0.039 0.000 0.997 308 G CA 0.329 45.461 45.100 0.053 0.000 0.623 308 G HN 0.466 nan 8.290 nan 0.000 0.514 309 K N 1.700 122.124 120.400 0.040 0.000 2.213 309 K HA 0.477 4.795 4.320 -0.005 0.000 0.270 309 K C -0.680 175.932 176.600 0.019 0.000 1.002 309 K CA -0.925 55.382 56.287 0.033 0.000 0.868 309 K CB 1.238 33.764 32.500 0.043 0.000 1.093 309 K HN 0.127 nan 8.250 nan 0.000 0.454 310 D N 1.030 121.442 120.400 0.019 0.000 2.390 310 D HA -0.050 4.587 4.640 -0.005 0.000 0.236 310 D C 0.071 176.388 176.300 0.029 0.000 1.189 310 D CA 0.390 54.401 54.000 0.017 0.000 0.887 310 D CB 0.827 41.643 40.800 0.025 0.000 1.198 310 D HN 0.298 nan 8.370 nan 0.000 0.444 311 S N 0.027 115.752 115.700 0.042 0.000 2.509 311 S HA 0.482 4.949 4.470 -0.005 0.000 0.297 311 S C -1.771 172.870 174.600 0.067 0.000 1.118 311 S CA -1.398 56.850 58.200 0.080 0.000 1.074 311 S CB 1.340 64.649 63.200 0.182 0.000 1.038 311 S HN 0.100 nan 8.310 nan 0.000 0.498 312 P HA 0.115 nan 4.420 nan 0.000 0.214 312 P C -0.015 177.290 177.300 0.009 0.000 1.162 312 P CA 0.244 63.354 63.100 0.017 0.000 0.871 312 P CB -0.517 31.183 31.700 -0.001 0.000 0.783 313 L N -1.138 120.091 121.223 0.010 0.000 2.615 313 L HA 0.121 4.458 4.340 -0.005 0.000 0.284 313 L C 0.130 177.021 176.870 0.035 0.000 1.237 313 L CA 0.447 55.282 54.840 -0.008 0.000 0.905 313 L CB -0.758 41.275 42.059 -0.044 0.000 1.149 313 L HN -0.232 nan 8.230 nan 0.000 0.499 314 K N 3.178 123.551 120.400 -0.046 0.000 2.339 314 K HA 0.404 4.721 4.320 -0.005 0.000 0.264 314 K C -1.409 175.170 176.600 -0.036 0.000 0.986 314 K CA -0.507 55.724 56.287 -0.093 0.000 0.866 314 K CB 0.918 33.157 32.500 -0.435 0.000 1.103 314 K HN 0.598 nan 8.250 nan 0.000 0.441 315 Y N 3.556 123.894 120.300 0.063 0.000 2.331 315 Y HA 0.430 4.981 4.550 0.001 0.000 0.338 315 Y C -1.561 174.560 175.900 0.368 0.000 0.992 315 Y CA -1.044 57.124 58.100 0.113 0.000 1.121 315 Y CB 0.807 39.330 38.460 0.105 0.000 1.184 315 Y HN 0.532 nan 8.280 nan 0.000 0.469 316 W N 8.769 129.644 121.300 -0.708 0.000 2.391 316 W HA 0.436 5.092 4.660 -0.006 0.000 0.312 316 W C -2.547 173.516 176.519 -0.760 0.000 1.003 316 W CA -3.135 53.884 57.345 -0.542 0.000 1.375 316 W CB 0.811 30.099 29.460 -0.287 0.000 1.253 316 W HN 0.483 nan 8.180 nan 0.000 0.416 317 P HA 0.127 nan 4.420 nan 0.000 0.271 317 P C -0.279 176.746 177.300 -0.458 0.000 1.218 317 P CA 0.069 62.869 63.100 -0.500 0.000 0.780 317 P CB 1.123 32.714 31.700 -0.183 0.000 0.901 318 K N 2.431 122.453 120.400 -0.630 0.000 2.376 318 K HA 0.551 4.868 4.320 -0.005 0.000 0.257 318 K C -1.006 175.097 176.600 -0.829 0.000 0.939 318 K CA -0.384 55.596 56.287 -0.511 0.000 0.809 318 K CB 1.334 33.668 32.500 -0.277 0.000 1.121 318 K HN 0.350 nan 8.250 nan 0.000 0.425 319 F N 0.905 120.825 119.950 -0.051 0.000 2.599 319 F HA 0.171 4.696 4.527 -0.004 0.000 0.311 319 F C 0.967 176.745 175.800 -0.037 0.000 1.076 319 F CA -0.940 57.034 58.000 -0.043 0.000 0.937 319 F CB 1.593 40.555 39.000 -0.063 0.000 1.282 319 F HN 0.547 nan 8.300 nan 0.000 0.460 320 D N -0.278 120.237 120.400 0.191 0.000 2.433 320 D HA 0.060 4.697 4.640 -0.005 0.000 0.211 320 D C -0.153 176.196 176.300 0.081 0.000 1.114 320 D CA 0.071 54.130 54.000 0.098 0.000 0.837 320 D CB 0.258 41.093 40.800 0.059 0.000 0.984 320 D HN 0.367 nan 8.370 nan 0.000 0.505 321 K N 0.891 121.344 120.400 0.090 0.000 2.174 321 K HA 0.146 4.463 4.320 -0.005 0.000 0.275 321 K C 0.942 177.541 176.600 -0.003 0.000 1.015 321 K CA -0.419 55.882 56.287 0.023 0.000 0.933 321 K CB 2.273 34.762 32.500 -0.018 0.000 1.025 321 K HN -0.192 nan 8.250 nan 0.000 0.463 322 K N 2.372 122.768 120.400 -0.005 0.000 2.155 322 K HA -0.152 4.166 4.320 -0.005 0.000 0.203 322 K C 0.230 176.807 176.600 -0.038 0.000 1.052 322 K CA 1.263 57.543 56.287 -0.012 0.000 0.948 322 K CB 0.279 32.780 32.500 0.003 0.000 0.728 322 K HN 0.607 nan 8.250 nan 0.000 0.448 323 Q N -0.006 119.765 119.800 -0.050 0.000 2.389 323 Q HA 0.492 4.829 4.340 -0.005 0.000 0.277 323 Q C -1.430 174.490 176.000 -0.133 0.000 1.082 323 Q CA -0.980 54.775 55.803 -0.079 0.000 0.810 323 Q CB 1.620 30.339 28.738 -0.032 0.000 1.374 323 Q HN 0.110 nan 8.270 nan 0.000 0.422 324 L N 1.404 122.507 121.223 -0.200 0.000 2.409 324 L HA 0.805 5.143 4.340 -0.005 0.000 0.262 324 L C -0.627 176.084 176.870 -0.265 0.000 0.992 324 L CA -1.271 53.406 54.840 -0.270 0.000 0.817 324 L CB 2.326 44.107 42.059 -0.465 0.000 1.350 324 L HN 0.935 nan 8.230 nan 0.000 0.411 325 A N 1.718 124.394 122.820 -0.239 0.000 2.425 325 A HA 0.308 4.626 4.320 -0.005 0.000 0.249 325 A C 1.188 178.589 177.584 -0.306 0.000 1.084 325 A CA -0.372 51.512 52.037 -0.255 0.000 0.781 325 A CB 0.234 19.185 19.000 -0.081 0.000 1.019 325 A HN 0.639 nan 8.150 nan 0.000 0.490 326 I N 2.521 122.926 120.570 -0.275 0.000 2.264 326 I HA -0.241 3.926 4.170 -0.005 0.000 0.248 326 I C 2.655 178.569 176.117 -0.340 0.000 1.111 326 I CA 2.380 63.547 61.300 -0.223 0.000 1.382 326 I CB -1.689 36.320 38.000 0.015 0.000 1.060 326 I HN 0.822 nan 8.210 nan 0.000 0.418 327 S N -0.595 114.888 115.700 -0.362 0.000 2.423 327 S HA -0.114 4.353 4.470 -0.005 0.000 0.231 327 S C 1.938 176.214 174.600 -0.539 0.000 1.014 327 S CA 1.417 59.174 58.200 -0.738 0.000 0.965 327 S CB -0.746 62.345 63.200 -0.181 0.000 0.785 327 S HN 0.409 nan 8.310 nan 0.000 0.495 328 T N 2.719 116.937 114.554 -0.561 0.000 2.812 328 T HA 0.207 4.554 4.350 -0.005 0.000 0.264 328 T C 1.681 175.738 174.700 -1.071 0.000 1.042 328 T CA 1.167 62.606 62.100 -1.102 0.000 1.140 328 T CB -0.445 67.994 68.868 -0.714 0.000 0.870 328 T HN 0.293 nan 8.240 nan 0.000 0.445 329 L N 0.959 121.753 121.223 -0.716 0.000 2.017 329 L HA -0.133 4.205 4.340 -0.005 0.000 0.208 329 L C 2.479 178.962 176.870 -0.645 0.000 1.073 329 L CA 1.594 56.056 54.840 -0.631 0.000 0.745 329 L CB -0.578 41.110 42.059 -0.617 0.000 0.894 329 L HN 0.271 nan 8.230 nan 0.000 0.432 330 D N 0.227 120.253 120.400 -0.623 0.000 2.137 330 D HA -0.307 4.330 4.640 -0.005 0.000 0.189 330 D C 2.050 178.349 176.300 -0.001 0.000 0.998 330 D CA 2.248 56.054 54.000 -0.324 0.000 0.839 330 D CB -0.184 40.549 40.800 -0.112 0.000 0.962 330 D HN 0.337 nan 8.370 nan 0.000 0.446 331 F N 0.489 120.497 119.950 0.098 0.000 2.161 331 F HA -0.036 4.489 4.527 -0.004 0.000 0.300 331 F C 2.013 177.920 175.800 0.179 0.000 1.089 331 F CA 1.097 59.269 58.000 0.287 0.000 1.282 331 F CB -0.902 38.240 39.000 0.236 0.000 1.010 331 F HN -0.058 nan 8.300 nan 0.000 0.485 332 E N 1.309 121.612 120.200 0.171 0.000 2.047 332 E HA -0.125 4.222 4.350 -0.005 0.000 0.191 332 E C 2.481 179.203 176.600 0.204 0.000 0.987 332 E CA 1.506 58.064 56.400 0.262 0.000 0.799 332 E CB -0.572 29.250 29.700 0.204 0.000 0.752 332 E HN 0.555 nan 8.360 nan 0.000 0.449 333 I N 0.928 121.499 120.570 0.002 0.000 2.142 333 I HA -0.284 3.883 4.170 -0.005 0.000 0.240 333 I C 2.652 178.774 176.117 0.007 0.000 1.078 333 I CA 1.221 62.489 61.300 -0.054 0.000 1.343 333 I CB -0.212 37.574 38.000 -0.357 0.000 1.046 333 I HN -0.003 nan 8.210 nan 0.000 0.405 334 R N -0.558 119.943 120.500 0.003 0.000 2.096 334 R HA -0.232 4.105 4.340 -0.005 0.000 0.235 334 R C 2.344 178.679 176.300 0.057 0.000 1.127 334 R CA 1.670 57.734 56.100 -0.060 0.000 0.968 334 R CB -0.704 29.341 30.300 -0.425 0.000 0.861 334 R HN 0.455 nan 8.270 nan 0.000 0.440 335 H N 0.989 120.130 119.070 0.117 0.000 2.293 335 H HA -0.056 4.492 4.556 -0.014 0.000 0.300 335 H C 1.922 177.260 175.328 0.016 0.000 1.082 335 H CA 1.999 58.121 56.048 0.123 0.000 1.308 335 H CB -0.213 29.647 29.762 0.164 0.000 1.375 335 H HN 0.207 nan 8.280 nan 0.000 0.495 336 A N 0.882 123.632 122.820 -0.117 0.000 1.865 336 A HA -0.141 4.176 4.320 -0.005 0.000 0.217 336 A C 2.651 180.179 177.584 -0.095 0.000 1.191 336 A CA 1.778 53.675 52.037 -0.233 0.000 0.623 336 A CB -1.075 17.903 19.000 -0.037 0.000 0.826 336 A HN 0.487 nan 8.150 nan 0.000 0.444 337 L N -0.141 121.064 121.223 -0.030 0.000 2.013 337 L HA -0.227 4.110 4.340 -0.005 0.000 0.212 337 L C 3.075 179.905 176.870 -0.067 0.000 1.073 337 L CA 2.084 56.907 54.840 -0.028 0.000 0.753 337 L CB -1.294 40.684 42.059 -0.134 0.000 0.890 337 L HN 0.697 nan 8.230 nan 0.000 0.432 338 T N -3.151 111.338 114.554 -0.108 0.000 2.737 338 T HA -0.230 4.117 4.350 -0.005 0.000 0.265 338 T C 1.850 176.494 174.700 -0.094 0.000 1.038 338 T CA 1.167 63.220 62.100 -0.078 0.000 1.144 338 T CB -0.292 68.606 68.868 0.049 0.000 0.866 338 T HN 0.324 nan 8.240 nan 0.000 0.434 339 Q N 0.266 119.947 119.800 -0.197 0.000 2.046 339 Q HA 0.055 4.392 4.340 -0.005 0.000 0.200 339 Q C 2.440 178.326 176.000 -0.190 0.000 0.975 339 Q CA 1.669 57.339 55.803 -0.223 0.000 0.836 339 Q CB -0.200 28.305 28.738 -0.389 0.000 0.896 339 Q HN 0.627 nan 8.270 nan 0.000 0.428 340 I N -1.225 119.218 120.570 -0.211 0.000 2.429 340 I HA -0.152 4.015 4.170 -0.005 0.000 0.247 340 I C 1.169 177.076 176.117 -0.349 0.000 1.099 340 I CA 0.815 61.948 61.300 -0.277 0.000 1.422 340 I CB 0.013 37.818 38.000 -0.324 0.000 1.112 340 I HN 0.174 nan 8.210 nan 0.000 0.430 341 H N 0.419 119.423 119.070 -0.111 0.000 2.551 341 H HA 0.280 4.835 4.556 -0.003 0.000 0.271 341 H C 1.454 176.723 175.328 -0.097 0.000 0.984 341 H CA 0.500 56.490 56.048 -0.097 0.000 1.164 341 H CB 0.316 30.014 29.762 -0.105 0.000 1.437 341 H HN 0.378 nan 8.280 nan 0.000 0.550 342 G N 0.868 109.659 108.800 -0.015 0.000 2.168 342 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.263 342 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.263 342 G C 0.256 175.131 174.900 -0.042 0.000 0.977 342 G CA 0.186 45.274 45.100 -0.020 0.000 0.659 342 G HN 0.381 nan 8.290 nan 0.000 0.533 343 L N -0.219 120.933 121.223 -0.119 0.000 2.615 343 L HA 0.325 4.663 4.340 -0.005 0.000 0.284 343 L C 1.405 178.129 176.870 -0.243 0.000 1.237 343 L CA 1.216 55.871 54.840 -0.308 0.000 0.905 343 L CB -0.428 41.304 42.059 -0.546 0.000 1.149 343 L HN 0.764 nan 8.230 nan 0.000 0.499 344 Y N 1.834 122.164 120.300 0.050 0.000 4.929 344 Y HA -0.308 4.238 4.550 -0.008 0.000 0.253 344 Y C 1.642 177.580 175.900 0.064 0.000 0.946 344 Y CA 1.327 59.468 58.100 0.069 0.000 1.905 344 Y CB -1.860 36.660 38.460 0.100 0.000 1.400 344 Y HN 0.680 nan 8.280 nan 0.000 0.531 345 R N 0.718 121.309 120.500 0.151 0.000 2.334 345 R HA 0.355 4.692 4.340 -0.005 0.000 0.216 345 R C 0.265 176.617 176.300 0.086 0.000 0.905 345 R CA 0.801 56.966 56.100 0.108 0.000 1.064 345 R CB 0.599 30.941 30.300 0.070 0.000 1.046 345 R HN 0.350 nan 8.270 nan 0.000 0.508 346 S N -1.903 113.852 115.700 0.092 0.000 2.552 346 S HA 0.054 4.521 4.470 -0.005 0.000 0.272 346 S C 0.678 175.333 174.600 0.091 0.000 1.150 346 S CA -0.511 57.736 58.200 0.079 0.000 0.849 346 S CB 1.466 64.704 63.200 0.064 0.000 1.113 346 S HN 0.049 nan 8.310 nan 0.000 0.458 347 S N 0.488 116.235 115.700 0.079 0.000 2.440 347 S HA -0.212 4.255 4.470 -0.005 0.000 0.240 347 S C 1.105 175.758 174.600 0.088 0.000 1.014 347 S CA 1.659 59.906 58.200 0.078 0.000 0.980 347 S CB -0.893 62.341 63.200 0.057 0.000 0.775 347 S HN 0.911 nan 8.310 nan 0.000 0.499 348 D N 0.562 121.020 120.400 0.096 0.000 2.339 348 D HA 0.073 4.710 4.640 -0.005 0.000 0.217 348 D C 0.035 176.462 176.300 0.212 0.000 1.050 348 D CA 0.014 54.094 54.000 0.133 0.000 0.856 348 D CB -0.126 40.741 40.800 0.111 0.000 0.922 348 D HN 0.442 nan 8.370 nan 0.000 0.518 349 K N 0.338 120.814 120.400 0.126 0.000 2.827 349 K HA 0.223 4.541 4.320 -0.005 0.000 0.186 349 K C -0.277 176.346 176.600 0.038 0.000 1.093 349 K CA -0.169 56.142 56.287 0.039 0.000 0.993 349 K CB 1.247 33.740 32.500 -0.011 0.000 1.199 349 K HN 0.033 nan 8.250 nan 0.000 0.598 350 T N -2.983 111.620 114.554 0.082 0.000 3.328 350 T HA 0.291 4.638 4.350 -0.005 0.000 0.305 350 T C 0.576 175.372 174.700 0.160 0.000 0.939 350 T CA -0.320 61.886 62.100 0.178 0.000 0.950 350 T CB 0.909 69.886 68.868 0.181 0.000 1.182 350 T HN 0.384 nan 8.240 nan 0.000 0.545 351 G N -1.053 107.791 108.800 0.074 0.000 2.749 351 G HA2 0.790 4.747 3.960 -0.005 0.000 0.300 351 G HA3 0.790 4.747 3.960 -0.005 0.000 0.300 351 G C -0.172 174.742 174.900 0.022 0.000 1.352 351 G CA -0.270 44.877 45.100 0.079 0.000 0.789 351 G HN 1.123 nan 8.290 nan 0.000 0.509 352 G N -1.708 107.123 108.800 0.052 0.000 2.306 352 G HA2 0.599 4.557 3.960 -0.005 0.000 0.262 352 G HA3 0.599 4.557 3.960 -0.005 0.000 0.262 352 G C -0.956 173.995 174.900 0.086 0.000 1.263 352 G CA 0.494 45.599 45.100 0.009 0.000 1.088 352 G HN 2.461 nan 8.290 nan 0.000 0.489 353 Y N -2.510 117.775 120.300 -0.025 0.000 2.702 353 Y HA 0.721 5.269 4.550 -0.003 0.000 0.336 353 Y C -1.015 174.903 175.900 0.031 0.000 1.203 353 Y CA -1.714 56.350 58.100 -0.061 0.000 1.072 353 Y CB 0.442 38.843 38.460 -0.098 0.000 1.327 353 Y HN 1.512 nan 8.280 nan 0.000 0.456 354 W N 2.001 123.414 121.300 0.188 0.000 2.781 354 W HA 0.841 5.499 4.660 -0.003 0.000 0.345 354 W C -1.859 174.844 176.519 0.307 0.000 1.085 354 W CA -1.185 56.231 57.345 0.120 0.000 1.198 354 W CB 2.238 31.725 29.460 0.046 0.000 1.423 354 W HN 0.836 nan 8.180 nan 0.000 0.532 355 K N 3.193 123.990 120.400 0.662 0.000 2.553 355 K HA 0.449 4.766 4.320 -0.005 0.000 0.250 355 K C -1.870 175.019 176.600 0.482 0.000 0.953 355 K CA -0.621 55.957 56.287 0.484 0.000 0.800 355 K CB 2.294 34.982 32.500 0.312 0.000 1.243 355 K HN 0.710 nan 8.250 nan 0.000 0.435 356 I N 2.197 123.078 120.570 0.519 0.000 2.437 356 I HA 0.290 4.457 4.170 -0.005 0.000 0.298 356 I C -0.144 176.123 176.117 0.249 0.000 0.984 356 I CA -0.564 60.947 61.300 0.352 0.000 1.214 356 I CB 2.190 40.411 38.000 0.369 0.000 1.365 356 I HN 0.455 nan 8.210 nan 0.000 0.469 357 T N 6.416 121.062 114.554 0.155 0.000 2.812 357 T HA 0.507 4.854 4.350 -0.005 0.000 0.282 357 T C -0.118 174.631 174.700 0.082 0.000 0.990 357 T CA -0.687 61.469 62.100 0.094 0.000 0.960 357 T CB 1.156 70.058 68.868 0.057 0.000 0.948 357 T HN 0.261 nan 8.240 nan 0.000 0.438 358 M N 2.390 122.037 119.600 0.078 0.000 2.371 358 M HA 0.390 4.867 4.480 -0.005 0.000 0.301 358 M C 1.345 177.664 176.300 0.032 0.000 1.173 358 M CA -0.816 54.527 55.300 0.071 0.000 1.020 358 M CB 0.374 33.038 32.600 0.107 0.000 1.490 358 M HN 0.372 nan 8.290 nan 0.000 0.485 359 N N 1.607 120.321 118.700 0.024 0.000 2.223 359 N HA -0.153 4.584 4.740 -0.005 0.000 0.185 359 N C 0.607 176.122 175.510 0.007 0.000 1.016 359 N CA 1.263 54.319 53.050 0.010 0.000 0.863 359 N CB -0.315 38.175 38.487 0.006 0.000 0.983 359 N HN 0.613 nan 8.380 nan 0.000 0.429 360 D N -1.224 119.182 120.400 0.010 0.000 2.323 360 D HA 0.156 4.793 4.640 -0.005 0.000 0.239 360 D C 1.194 177.488 176.300 -0.010 0.000 1.129 360 D CA 0.419 54.420 54.000 0.001 0.000 0.865 360 D CB -0.489 40.313 40.800 0.004 0.000 0.913 360 D HN 0.209 nan 8.370 nan 0.000 0.517 361 G N 0.033 108.827 108.800 -0.009 0.000 2.245 361 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.264 361 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.264 361 G C 0.578 175.449 174.900 -0.047 0.000 0.985 361 G CA 0.545 45.632 45.100 -0.022 0.000 0.625 361 G HN 0.741 nan 8.290 nan 0.000 0.536 362 S N -0.024 115.638 115.700 -0.064 0.000 2.589 362 S HA 0.624 5.091 4.470 -0.005 0.000 0.265 362 S C 0.250 174.739 174.600 -0.186 0.000 1.342 362 S CA 0.778 58.887 58.200 -0.152 0.000 1.005 362 S CB 1.682 64.764 63.200 -0.196 0.000 0.909 362 S HN 1.807 nan 8.310 nan 0.000 0.555 363 T N -1.599 112.749 114.554 -0.343 0.000 2.894 363 T HA 0.642 4.989 4.350 -0.005 0.000 0.309 363 T C -1.593 172.842 174.700 -0.442 0.000 1.208 363 T CA -0.743 61.213 62.100 -0.239 0.000 1.016 363 T CB 0.668 69.472 68.868 -0.106 0.000 1.192 363 T HN 0.598 nan 8.240 nan 0.000 0.491 364 Y N 0.657 121.010 120.300 0.088 0.000 2.536 364 Y HA 0.716 5.264 4.550 -0.004 0.000 0.347 364 Y C 0.035 175.940 175.900 0.009 0.000 1.000 364 Y CA -0.826 57.330 58.100 0.093 0.000 1.051 364 Y CB 2.451 41.062 38.460 0.251 0.000 1.259 364 Y HN 1.016 nan 8.280 nan 0.000 0.468 365 Q N 0.451 120.173 119.800 -0.131 0.000 2.426 365 Q HA 0.728 5.065 4.340 -0.005 0.000 0.278 365 Q C -1.862 173.686 176.000 -0.753 0.000 1.007 365 Q CA -0.893 54.626 55.803 -0.475 0.000 0.850 365 Q CB 2.427 31.022 28.738 -0.238 0.000 1.427 365 Q HN 0.547 nan 8.270 nan 0.000 0.391 366 S N 0.823 115.845 115.700 -1.130 0.000 2.570 366 S HA 0.405 4.872 4.470 -0.005 0.000 0.286 366 S C -1.717 172.647 174.600 -0.392 0.000 1.099 366 S CA -0.604 57.138 58.200 -0.762 0.000 0.913 366 S CB 1.722 64.374 63.200 -0.915 0.000 1.085 366 S HN 0.734 nan 8.310 nan 0.000 0.480 367 D N 3.105 123.403 120.400 -0.170 0.000 2.313 367 D HA 0.250 4.887 4.640 -0.005 0.000 0.239 367 D C 1.266 177.593 176.300 0.046 0.000 1.142 367 D CA -0.348 53.632 54.000 -0.033 0.000 0.847 367 D CB 0.568 41.352 40.800 -0.027 0.000 1.082 367 D HN 0.562 nan 8.370 nan 0.000 0.480 368 L N 2.761 124.035 121.223 0.085 0.000 2.450 368 L HA -0.118 4.219 4.340 -0.005 0.000 0.224 368 L C 2.146 179.164 176.870 0.247 0.000 1.149 368 L CA 0.878 55.813 54.840 0.158 0.000 0.816 368 L CB -0.533 41.569 42.059 0.072 0.000 0.932 368 L HN 0.393 nan 8.230 nan 0.000 0.449 369 S N -1.044 114.759 115.700 0.171 0.000 2.561 369 S HA 0.042 4.509 4.470 -0.005 0.000 0.225 369 S C 0.661 175.335 174.600 0.123 0.000 0.977 369 S CA -0.067 58.234 58.200 0.168 0.000 0.926 369 S CB -0.051 63.215 63.200 0.110 0.000 0.769 369 S HN 0.384 nan 8.310 nan 0.000 0.533 370 K N 0.505 120.975 120.400 0.117 0.000 2.444 370 K HA 0.461 4.778 4.320 -0.005 0.000 0.252 370 K C -1.146 175.536 176.600 0.137 0.000 0.993 370 K CA -1.060 55.276 56.287 0.083 0.000 0.847 370 K CB 1.309 33.830 32.500 0.036 0.000 1.340 370 K HN -0.049 nan 8.250 nan 0.000 0.446 371 K N 0.922 121.379 120.400 0.096 0.000 2.469 371 K HA 0.015 4.332 4.320 -0.005 0.000 0.274 371 K C -0.393 176.307 176.600 0.166 0.000 0.983 371 K CA -0.237 56.132 56.287 0.136 0.000 0.974 371 K CB 0.189 32.649 32.500 -0.066 0.000 0.913 371 K HN 0.464 nan 8.250 nan 0.000 0.493 372 F N 2.850 122.868 119.950 0.114 0.000 2.642 372 F HA -0.099 4.427 4.527 -0.003 0.000 0.371 372 F C 0.288 176.018 175.800 -0.116 0.000 1.120 372 F CA 0.601 58.603 58.000 0.003 0.000 1.331 372 F CB 0.392 39.334 39.000 -0.096 0.000 1.044 372 F HN 0.557 nan 8.300 nan 0.000 0.594 373 E N 6.069 125.718 120.200 -0.918 0.000 1.814 373 E HA -0.032 4.316 4.350 -0.005 0.000 0.264 373 E C 0.098 176.385 176.600 -0.521 0.000 1.179 373 E CA -0.038 56.029 56.400 -0.555 0.000 0.972 373 E CB 0.094 29.553 29.700 -0.402 0.000 1.077 373 E HN 0.732 nan 8.360 nan 0.000 0.417 374 Y N 1.789 122.050 120.300 -0.064 0.000 2.181 374 Y HA -0.211 4.335 4.550 -0.006 0.000 0.288 374 Y C 1.830 177.813 175.900 0.138 0.000 1.146 374 Y CA 1.254 59.465 58.100 0.184 0.000 1.164 374 Y CB -0.132 38.459 38.460 0.217 0.000 0.982 374 Y HN 0.513 nan 8.280 nan 0.000 0.515 375 N N -0.834 118.006 118.700 0.234 0.000 2.503 375 N HA -0.142 4.595 4.740 -0.005 0.000 0.189 375 N C 0.760 176.380 175.510 0.184 0.000 1.048 375 N CA 1.422 54.571 53.050 0.165 0.000 0.905 375 N CB -0.123 38.423 38.487 0.098 0.000 0.951 375 N HN 0.420 nan 8.380 nan 0.000 0.446 376 T N -3.574 111.087 114.554 0.178 0.000 3.262 376 T HA 0.110 4.457 4.350 -0.005 0.000 0.300 376 T C -0.045 174.822 174.700 0.279 0.000 0.959 376 T CA -0.515 61.746 62.100 0.268 0.000 0.936 376 T CB 0.266 69.207 68.868 0.121 0.000 1.169 376 T HN 0.032 nan 8.240 nan 0.000 0.532 377 E N 2.057 122.433 120.200 0.294 0.000 2.529 377 E HA 0.121 4.469 4.350 -0.005 0.000 0.259 377 E C -0.340 176.505 176.600 0.408 0.000 0.966 377 E CA -0.037 56.581 56.400 0.364 0.000 0.937 377 E CB 0.478 30.525 29.700 0.578 0.000 0.923 377 E HN 0.065 nan 8.360 nan 0.000 0.468 378 K N 4.345 124.910 120.400 0.274 0.000 2.127 378 K HA 0.366 4.683 4.320 -0.005 0.000 0.240 378 K C -2.225 174.421 176.600 0.078 0.000 1.024 378 K CA -2.138 54.288 56.287 0.232 0.000 0.918 378 K CB 0.106 32.749 32.500 0.238 0.000 1.108 378 K HN 0.417 nan 8.250 nan 0.000 0.485 379 P HA 0.190 nan 4.420 nan 0.000 0.272 379 P C -2.431 174.708 177.300 -0.268 0.000 1.240 379 P CA -1.200 61.822 63.100 -0.129 0.000 0.791 379 P CB -0.309 31.424 31.700 0.055 0.000 0.978 380 P HA 0.069 nan 4.420 nan 0.000 0.267 380 P C -0.164 177.031 177.300 -0.175 0.000 1.201 380 P CA 0.601 63.544 63.100 -0.263 0.000 0.775 380 P CB 0.162 31.775 31.700 -0.146 0.000 0.854 381 I N -1.303 119.150 120.570 -0.196 0.000 2.957 381 I HA 0.535 4.702 4.170 -0.005 0.000 0.310 381 I C -0.533 175.522 176.117 -0.103 0.000 1.063 381 I CA -1.159 60.059 61.300 -0.137 0.000 1.033 381 I CB 2.059 39.950 38.000 -0.182 0.000 1.230 381 I HN 0.045 nan 8.210 nan 0.000 0.447 382 N N 3.620 122.286 118.700 -0.056 0.000 2.444 382 N HA 0.300 5.037 4.740 -0.005 0.000 0.271 382 N C 0.941 176.417 175.510 -0.057 0.000 1.069 382 N CA -0.365 52.657 53.050 -0.047 0.000 0.965 382 N CB 2.042 40.518 38.487 -0.018 0.000 1.092 382 N HN 0.786 nan 8.380 nan 0.000 0.476 383 I N -1.158 119.369 120.570 -0.072 0.000 3.111 383 I HA -0.028 4.140 4.170 -0.005 0.000 0.272 383 I C 0.824 176.915 176.117 -0.044 0.000 1.268 383 I CA 0.730 61.986 61.300 -0.073 0.000 1.467 383 I CB -0.107 37.837 38.000 -0.094 0.000 1.087 383 I HN 0.210 nan 8.210 nan 0.000 0.467 384 D N 1.083 121.465 120.400 -0.031 0.000 2.328 384 D HA -0.091 4.546 4.640 -0.005 0.000 0.226 384 D C 1.115 177.402 176.300 -0.021 0.000 1.066 384 D CA 0.342 54.327 54.000 -0.025 0.000 0.861 384 D CB -0.113 40.678 40.800 -0.015 0.000 0.912 384 D HN 0.570 nan 8.370 nan 0.000 0.521 385 E N -0.173 120.017 120.200 -0.018 0.000 2.538 385 E HA 0.257 4.604 4.350 -0.005 0.000 0.207 385 E C 0.256 176.855 176.600 -0.000 0.000 1.002 385 E CA -0.305 56.092 56.400 -0.005 0.000 0.952 385 E CB 0.892 30.596 29.700 0.007 0.000 1.031 385 E HN 0.297 nan 8.360 nan 0.000 0.476 386 I N 1.823 122.384 120.570 -0.016 0.000 2.533 386 I HA -0.009 4.158 4.170 -0.005 0.000 0.284 386 I C 1.390 177.492 176.117 -0.026 0.000 1.109 386 I CA 0.309 61.602 61.300 -0.012 0.000 1.412 386 I CB 0.996 38.972 38.000 -0.040 0.000 1.396 386 I HN -0.001 nan 8.210 nan 0.000 0.543 387 K N 3.530 123.926 120.400 -0.007 0.000 2.099 387 K HA 0.048 4.365 4.320 -0.005 0.000 0.203 387 K C 0.353 176.935 176.600 -0.031 0.000 1.047 387 K CA 0.944 57.221 56.287 -0.018 0.000 0.963 387 K CB 0.418 32.917 32.500 -0.002 0.000 0.759 387 K HN 0.843 nan 8.250 nan 0.000 0.451 388 T N -1.377 113.173 114.554 -0.007 0.000 2.923 388 T HA 0.525 4.872 4.350 -0.005 0.000 0.311 388 T C -0.597 174.116 174.700 0.022 0.000 1.183 388 T CA -1.006 61.089 62.100 -0.008 0.000 1.020 388 T CB 1.573 70.453 68.868 0.020 0.000 1.165 388 T HN -0.040 nan 8.240 nan 0.000 0.482 389 I N 1.938 122.512 120.570 0.006 0.000 2.509 389 I HA 0.644 4.811 4.170 -0.005 0.000 0.293 389 I C -0.453 175.702 176.117 0.064 0.000 1.020 389 I CA -0.846 60.481 61.300 0.044 0.000 1.088 389 I CB 2.122 40.109 38.000 -0.022 0.000 1.267 389 I HN 0.989 nan 8.210 nan 0.000 0.430 390 E N 4.784 125.058 120.200 0.123 0.000 2.352 390 E HA 0.830 5.177 4.350 -0.005 0.000 0.280 390 E C -1.962 174.687 176.600 0.081 0.000 0.930 390 E CA -1.024 55.428 56.400 0.087 0.000 0.765 390 E CB 2.616 32.374 29.700 0.098 0.000 1.219 390 E HN 0.656 nan 8.360 nan 0.000 0.434 391 A N 2.396 125.182 122.820 -0.057 0.000 2.498 391 A HA 0.675 4.992 4.320 -0.005 0.000 0.298 391 A C -1.132 176.229 177.584 -0.372 0.000 1.075 391 A CA -0.720 51.194 52.037 -0.206 0.000 0.714 391 A CB 1.938 20.877 19.000 -0.102 0.000 1.299 391 A HN 0.635 nan 8.150 nan 0.000 0.407 392 E N 1.095 120.940 120.200 -0.592 0.000 2.275 392 E HA 0.483 4.830 4.350 -0.005 0.000 0.270 392 E C -1.395 174.982 176.600 -0.372 0.000 0.882 392 E CA -0.365 55.754 56.400 -0.468 0.000 0.758 392 E CB 2.141 31.521 29.700 -0.533 0.000 1.195 392 E HN 0.597 nan 8.360 nan 0.000 0.419 393 I N 3.610 124.002 120.570 -0.297 0.000 2.460 393 I HA 0.416 4.583 4.170 -0.005 0.000 0.298 393 I C 0.105 176.062 176.117 -0.267 0.000 0.989 393 I CA -0.564 60.573 61.300 -0.273 0.000 1.173 393 I CB 1.238 39.053 38.000 -0.308 0.000 1.338 393 I HN 0.545 nan 8.210 nan 0.000 0.456 394 N N 0.000 118.621 118.700 -0.132 0.000 1.763 394 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 394 N CA 0.000 53.071 53.050 0.035 0.000 0.885 394 N CB 0.000 38.556 38.487 0.116 0.000 1.341 394 N HN 0.000 nan 8.380 nan 0.000 0.667