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 2q9i_1_E DATA FIRST_RESID 164 DATA SEQUENCE NLRVLRSILE NLRSKIQKLE SDVSAQMEYC RTPCTVScNI PVVSGKEcEE DATA SEQUENCE IIRKGGETSE MYLIQPDSSV KPYRVYcDMN TENGGWTVIQ NRQDGSVDFG DATA SEQUENCE RKWDPYKQGF GNVATNTDGK NYcGLPGEYW LGNDKISQLT RMGPTELLIE DATA SEQUENCE MEDWKGDKVK AHYGGFTVQN EANKYQISVN KYRGTAGNAL MDGASQLMGE DATA SEQUENCE NRTMTIHNGM FFSTYDRDND GWLTSDPRKQ cSKEDGGGWW YNRcHAANPN DATA SEQUENCE GRYYWGGQYT WDMAKHGTDD GVVWMNWKGS WYSMRKMSMK IRPFFP 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 164 N HA 0.000 nan 4.740 nan 0.000 0.220 164 N C 0.000 175.508 175.510 -0.003 0.000 1.280 164 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 164 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 165 L N 3.233 124.455 121.223 -0.003 0.000 2.448 165 L HA 0.302 4.641 4.340 -0.000 0.000 0.278 165 L C 1.206 178.074 176.870 -0.003 0.000 1.201 165 L CA 0.435 55.273 54.840 -0.003 0.000 1.036 165 L CB 0.175 42.233 42.059 -0.003 0.000 1.325 165 L HN 0.291 nan 8.230 nan 0.000 0.441 166 R N 1.393 121.890 120.500 -0.004 0.000 2.472 166 R HA 0.083 4.423 4.340 -0.000 0.000 0.279 166 R C 1.423 177.720 176.300 -0.005 0.000 0.953 166 R CA 0.367 56.465 56.100 -0.004 0.000 1.088 166 R CB 0.249 30.547 30.300 -0.004 0.000 1.197 166 R HN 0.489 nan 8.270 nan 0.000 0.536 167 V N -1.348 118.563 119.914 -0.005 0.000 2.913 167 V HA -0.043 4.077 4.120 -0.000 0.000 0.260 167 V C 1.349 177.440 176.094 -0.006 0.000 1.098 167 V CA 1.143 63.439 62.300 -0.006 0.000 1.121 167 V CB -0.369 31.451 31.823 -0.006 0.000 0.714 167 V HN 0.116 nan 8.190 nan 0.000 0.487 168 L N -0.318 120.901 121.223 -0.005 0.000 2.341 168 L HA 0.224 4.564 4.340 -0.000 0.000 0.214 168 L C 2.617 179.483 176.870 -0.006 0.000 1.115 168 L CA 1.381 56.218 54.840 -0.005 0.000 0.820 168 L CB -0.737 41.319 42.059 -0.004 0.000 0.944 168 L HN 0.235 nan 8.230 nan 0.000 0.452 169 R N -1.004 119.492 120.500 -0.005 0.000 2.280 169 R HA 0.055 4.395 4.340 -0.000 0.000 0.195 169 R C 1.909 178.206 176.300 -0.006 0.000 0.935 169 R CA 0.934 57.031 56.100 -0.005 0.000 1.033 169 R CB 0.347 30.644 30.300 -0.005 0.000 0.964 169 R HN 0.469 nan 8.270 nan 0.000 0.489 170 S N -0.579 115.117 115.700 -0.007 0.000 2.492 170 S HA 0.023 4.493 4.470 -0.000 0.000 0.218 170 S C 1.831 176.426 174.600 -0.009 0.000 1.016 170 S CA -0.228 57.968 58.200 -0.007 0.000 0.916 170 S CB -0.047 63.149 63.200 -0.007 0.000 0.791 170 S HN 0.281 nan 8.310 nan 0.000 0.513 171 I N 1.409 121.974 120.570 -0.009 0.000 2.277 171 I HA 0.000 4.170 4.170 -0.000 0.000 0.243 171 I C 1.809 177.920 176.117 -0.011 0.000 1.094 171 I CA 0.900 62.194 61.300 -0.011 0.000 1.393 171 I CB -0.088 37.905 38.000 -0.011 0.000 1.078 171 I HN 0.203 nan 8.210 nan 0.000 0.417 172 L N 1.118 122.336 121.223 -0.010 0.000 2.351 172 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 172 L C 2.479 179.343 176.870 -0.010 0.000 1.127 172 L CA 1.425 56.259 54.840 -0.010 0.000 0.786 172 L CB -1.288 40.767 42.059 -0.008 0.000 0.914 172 L HN 0.410 nan 8.230 nan 0.000 0.443 173 E N 0.343 120.537 120.200 -0.010 0.000 2.031 173 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 173 E C 1.818 178.411 176.600 -0.012 0.000 0.994 173 E CA 1.278 57.672 56.400 -0.010 0.000 0.800 173 E CB -0.399 29.295 29.700 -0.009 0.000 0.752 173 E HN 0.570 nan 8.360 nan 0.000 0.447 174 N N 0.991 119.683 118.700 -0.013 0.000 2.084 174 N HA -0.094 4.645 4.740 -0.000 0.000 0.190 174 N C 1.288 176.789 175.510 -0.016 0.000 1.030 174 N CA 0.604 53.645 53.050 -0.015 0.000 0.849 174 N CB -0.288 38.190 38.487 -0.016 0.000 1.012 174 N HN 0.084 nan 8.380 nan 0.000 0.423 175 L N 0.671 121.884 121.223 -0.016 0.000 2.930 175 L HA 0.213 4.553 4.340 -0.000 0.000 0.250 175 L C 1.470 178.332 176.870 -0.014 0.000 1.320 175 L CA 0.228 55.058 54.840 -0.016 0.000 1.163 175 L CB -0.303 41.747 42.059 -0.015 0.000 1.542 175 L HN 0.260 nan 8.230 nan 0.000 0.428 176 R N -1.485 119.007 120.500 -0.014 0.000 3.080 176 R HA -0.086 4.253 4.340 -0.000 0.000 0.058 176 R C 2.194 178.485 176.300 -0.014 0.000 0.799 176 R CA 0.926 57.018 56.100 -0.014 0.000 2.610 176 R CB -0.408 29.885 30.300 -0.012 0.000 1.404 176 R HN 0.321 nan 8.270 nan 0.000 0.489 177 S N 1.063 116.754 115.700 -0.014 0.000 2.383 177 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 177 S C 1.625 176.215 174.600 -0.016 0.000 1.026 177 S CA 1.034 59.226 58.200 -0.014 0.000 0.981 177 S CB -0.077 63.115 63.200 -0.013 0.000 0.818 177 S HN 0.287 nan 8.310 nan 0.000 0.472 178 K N 0.953 121.342 120.400 -0.018 0.000 2.057 178 K HA 0.140 4.460 4.320 -0.000 0.000 0.206 178 K C 2.119 178.707 176.600 -0.021 0.000 1.050 178 K CA 1.532 57.807 56.287 -0.020 0.000 0.935 178 K CB -0.418 32.069 32.500 -0.021 0.000 0.715 178 K HN 0.426 nan 8.250 nan 0.000 0.439 179 I N 1.327 121.885 120.570 -0.020 0.000 2.286 179 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 179 I C 1.569 177.674 176.117 -0.021 0.000 1.115 179 I CA 0.976 62.264 61.300 -0.020 0.000 1.392 179 I CB -0.212 37.777 38.000 -0.018 0.000 1.065 179 I HN 0.134 nan 8.210 nan 0.000 0.418 180 Q N 0.881 120.669 119.800 -0.019 0.000 2.431 180 Q HA -0.087 4.253 4.340 -0.000 0.000 0.210 180 Q C 1.571 177.558 176.000 -0.021 0.000 0.958 180 Q CA 0.740 56.531 55.803 -0.019 0.000 0.957 180 Q CB -0.197 28.532 28.738 -0.017 0.000 1.007 180 Q HN 0.593 nan 8.270 nan 0.000 0.511 181 K N -0.569 119.818 120.400 -0.022 0.000 2.424 181 K HA 0.133 4.453 4.320 -0.000 0.000 0.200 181 K C 1.630 178.214 176.600 -0.027 0.000 1.279 181 K CA -0.074 56.199 56.287 -0.024 0.000 0.918 181 K CB 0.229 32.716 32.500 -0.022 0.000 1.287 181 K HN 0.051 nan 8.250 nan 0.000 0.502 182 L N 2.569 123.776 121.223 -0.027 0.000 1.955 182 L HA -0.206 4.133 4.340 -0.000 0.000 0.213 182 L C 2.520 179.370 176.870 -0.032 0.000 1.072 182 L CA 2.239 57.061 54.840 -0.029 0.000 0.755 182 L CB -0.782 41.261 42.059 -0.027 0.000 0.888 182 L HN 0.403 nan 8.230 nan 0.000 0.432 183 E N -0.471 119.710 120.200 -0.031 0.000 2.267 183 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 183 E C 2.130 178.705 176.600 -0.041 0.000 0.998 183 E CA 1.485 57.864 56.400 -0.034 0.000 0.830 183 E CB -0.321 29.361 29.700 -0.029 0.000 0.751 183 E HN 0.372 nan 8.360 nan 0.000 0.491 184 S N 0.992 116.668 115.700 -0.039 0.000 2.368 184 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 184 S C 1.373 175.940 174.600 -0.055 0.000 1.029 184 S CA 1.534 59.708 58.200 -0.044 0.000 0.988 184 S CB -0.162 63.017 63.200 -0.035 0.000 0.838 184 S HN 0.228 nan 8.310 nan 0.000 0.462 185 D N 0.530 120.903 120.400 -0.046 0.000 2.123 185 D HA 0.009 4.649 4.640 -0.000 0.000 0.200 185 D C 2.084 178.349 176.300 -0.058 0.000 0.976 185 D CA 0.953 54.925 54.000 -0.046 0.000 0.831 185 D CB -0.445 40.335 40.800 -0.033 0.000 0.974 185 D HN 0.257 nan 8.370 nan 0.000 0.469 186 V N 0.325 120.208 119.914 -0.051 0.000 2.261 186 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 186 V C 2.474 178.524 176.094 -0.073 0.000 1.047 186 V CA 1.947 64.216 62.300 -0.051 0.000 1.015 186 V CB -0.628 31.171 31.823 -0.040 0.000 0.642 186 V HN 0.225 nan 8.190 nan 0.000 0.446 187 S N -0.512 115.142 115.700 -0.077 0.000 2.383 187 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 187 S C 2.066 176.574 174.600 -0.153 0.000 1.030 187 S CA 1.676 59.820 58.200 -0.093 0.000 1.002 187 S CB -0.319 62.834 63.200 -0.077 0.000 0.829 187 S HN 0.617 nan 8.310 nan 0.000 0.467 188 A N 1.072 123.782 122.820 -0.182 0.000 1.835 188 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 188 A C 2.147 179.420 177.584 -0.517 0.000 1.199 188 A CA 2.113 53.951 52.037 -0.332 0.000 0.615 188 A CB -1.391 17.463 19.000 -0.244 0.000 0.838 188 A HN 0.591 nan 8.150 nan 0.000 0.444 189 Q N -0.963 118.666 119.800 -0.286 0.000 2.112 189 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 189 Q C 1.937 177.866 176.000 -0.118 0.000 0.987 189 Q CA 2.488 58.215 55.803 -0.128 0.000 0.858 189 Q CB -0.509 28.234 28.738 0.008 0.000 0.905 189 Q HN 0.557 nan 8.270 nan 0.000 0.420 190 M N -0.035 119.494 119.600 -0.120 0.000 2.202 190 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 190 M C 1.675 177.918 176.300 -0.095 0.000 1.063 190 M CA 2.001 57.254 55.300 -0.078 0.000 1.097 190 M CB -0.241 32.315 32.600 -0.072 0.000 1.382 190 M HN 0.309 nan 8.290 nan 0.000 0.413 191 E N -0.745 119.337 120.200 -0.197 0.000 2.015 191 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 191 E C 1.687 178.240 176.600 -0.079 0.000 0.991 191 E CA 1.920 58.210 56.400 -0.184 0.000 0.802 191 E CB -0.565 28.953 29.700 -0.303 0.000 0.759 191 E HN 0.612 nan 8.360 nan 0.000 0.447 192 Y N 0.140 120.433 120.300 -0.012 0.000 2.193 192 Y HA -0.202 4.348 4.550 -0.000 0.000 0.285 192 Y C 2.079 177.974 175.900 -0.009 0.000 1.166 192 Y CA 0.685 58.779 58.100 -0.011 0.000 1.181 192 Y CB -1.110 37.342 38.460 -0.013 0.000 0.976 192 Y HN 0.147 nan 8.280 nan 0.000 0.520 193 C N 1.076 120.457 119.300 0.135 0.000 2.327 193 C HA 0.082 4.542 4.460 -0.000 0.000 0.401 193 C C 1.983 177.000 174.990 0.046 0.000 1.297 193 C CA 0.013 59.077 59.018 0.076 0.000 1.628 193 C CB -2.162 25.607 27.740 0.049 0.000 1.787 193 C HN 0.412 nan 8.230 nan 0.000 0.590 194 R N 0.312 120.843 120.500 0.052 0.000 2.279 194 R HA 0.043 4.383 4.340 -0.000 0.000 0.195 194 R C 0.652 176.972 176.300 0.033 0.000 0.905 194 R CA 0.572 56.691 56.100 0.032 0.000 1.044 194 R CB 0.326 30.642 30.300 0.027 0.000 1.056 194 R HN 0.585 nan 8.270 nan 0.000 0.535 195 T N 0.503 115.083 114.554 0.045 0.000 2.840 195 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 195 T C -2.472 172.246 174.700 0.031 0.000 0.991 195 T CA -1.859 60.260 62.100 0.033 0.000 0.964 195 T CB 2.367 71.255 68.868 0.034 0.000 0.954 195 T HN -0.126 nan 8.240 nan 0.000 0.438 196 P HA 0.302 nan 4.420 nan 0.000 0.274 196 P C 0.487 177.791 177.300 0.008 0.000 1.231 196 P CA -0.514 62.596 63.100 0.016 0.000 0.790 196 P CB 0.445 32.153 31.700 0.013 0.000 0.951 197 C N 0.882 120.185 119.300 0.005 0.000 2.689 197 C HA 0.677 5.137 4.460 -0.000 0.000 0.409 197 C C 0.701 175.689 174.990 -0.004 0.000 1.293 197 C CA -0.144 58.871 59.018 -0.005 0.000 2.136 197 C CB -0.570 27.166 27.740 -0.007 0.000 2.719 197 C HN 0.773 nan 8.230 nan 0.000 0.644 198 T N -0.008 114.540 114.554 -0.009 0.000 2.896 198 T HA 0.781 5.131 4.350 -0.000 0.000 0.297 198 T C -0.415 174.277 174.700 -0.013 0.000 1.108 198 T CA -0.131 61.964 62.100 -0.008 0.000 1.004 198 T CB 1.091 69.955 68.868 -0.007 0.000 1.159 198 T HN 2.047 nan 8.240 nan 0.000 0.499 199 V N -1.913 117.994 119.914 -0.013 0.000 3.156 199 V HA 0.973 5.093 4.120 -0.000 0.000 0.310 199 V C -0.714 175.371 176.094 -0.016 0.000 1.234 199 V CA -1.144 61.146 62.300 -0.018 0.000 1.065 199 V CB 1.804 33.617 31.823 -0.017 0.000 1.088 199 V HN 1.072 nan 8.190 nan 0.000 0.451 200 S N -0.140 115.548 115.700 -0.020 0.000 2.413 200 S HA 0.306 4.776 4.470 -0.000 0.000 0.170 200 S C -0.665 173.927 174.600 -0.013 0.000 1.294 200 S CA -0.364 57.827 58.200 -0.015 0.000 1.201 200 S CB 0.467 63.658 63.200 -0.014 0.000 1.328 200 S HN 0.904 nan 8.310 nan 0.000 0.418 201 c N 3.530 122.123 118.600 -0.012 0.000 2.158 201 c HA 0.337 4.907 4.570 -0.000 0.000 0.350 201 c C 0.858 174.944 174.090 -0.006 0.000 1.064 201 c CA -1.419 54.905 56.329 -0.008 0.000 1.507 201 c CB -1.804 40.696 42.510 -0.016 0.000 1.934 201 c HN 0.635 nan 8.230 nan 0.000 0.479 202 N N 2.373 121.079 118.700 0.009 0.000 2.492 202 N HA 0.189 4.929 4.740 -0.000 0.000 0.262 202 N C -0.030 175.468 175.510 -0.021 0.000 1.202 202 N CA 0.231 53.282 53.050 0.002 0.000 0.926 202 N CB 0.831 39.329 38.487 0.019 0.000 1.078 202 N HN 0.585 nan 8.380 nan 0.000 0.454 203 I N 3.414 123.965 120.570 -0.033 0.000 2.452 203 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 203 I C -1.717 174.357 176.117 -0.072 0.000 1.079 203 I CA -1.559 59.707 61.300 -0.056 0.000 1.387 203 I CB 0.145 38.124 38.000 -0.035 0.000 1.404 203 I HN 0.175 nan 8.210 nan 0.000 0.522 204 P HA 0.024 nan 4.420 nan 0.000 0.266 204 P C 0.970 178.247 177.300 -0.038 0.000 1.195 204 P CA -0.264 62.760 63.100 -0.126 0.000 0.768 204 P CB 0.830 32.372 31.700 -0.264 0.000 0.838 205 V N 2.880 122.778 119.914 -0.027 0.000 2.255 205 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 205 V C 1.421 177.521 176.094 0.010 0.000 1.051 205 V CA 1.336 63.630 62.300 -0.011 0.000 1.018 205 V CB -0.438 31.374 31.823 -0.018 0.000 0.641 205 V HN 0.444 nan 8.190 nan 0.000 0.445 206 V N 0.680 120.613 119.914 0.032 0.000 2.599 206 V HA 0.327 4.447 4.120 -0.000 0.000 0.300 206 V C 0.228 176.355 176.094 0.056 0.000 1.034 206 V CA 0.960 63.280 62.300 0.032 0.000 1.115 206 V CB 1.173 33.011 31.823 0.025 0.000 0.934 206 V HN 0.497 nan 8.190 nan 0.000 0.485 207 S N 3.683 119.383 115.700 -0.000 0.000 2.740 207 S HA 1.009 5.479 4.470 -0.000 0.000 0.300 207 S C -0.166 174.396 174.600 -0.064 0.000 1.147 207 S CA 0.105 58.294 58.200 -0.018 0.000 0.871 207 S CB 1.817 65.006 63.200 -0.017 0.000 1.173 207 S HN 1.469 nan 8.310 nan 0.000 0.510 208 G N 0.563 109.314 108.800 -0.082 0.000 2.588 208 G HA2 0.324 4.284 3.960 -0.000 0.000 0.281 208 G HA3 0.324 4.284 3.960 -0.000 0.000 0.281 208 G C -0.814 174.032 174.900 -0.090 0.000 1.223 208 G CA -0.467 44.579 45.100 -0.090 0.000 0.871 208 G HN 0.602 nan 8.290 nan 0.000 0.492 209 K N -0.004 120.345 120.400 -0.085 0.000 2.348 209 K HA 0.336 4.656 4.320 -0.000 0.000 0.194 209 K C -0.092 176.460 176.600 -0.081 0.000 1.052 209 K CA 0.963 57.209 56.287 -0.069 0.000 1.004 209 K CB 0.604 33.078 32.500 -0.044 0.000 0.873 209 K HN 0.563 nan 8.250 nan 0.000 0.523 210 E N -1.817 118.324 120.200 -0.097 0.000 2.427 210 E HA 0.167 4.517 4.350 -0.000 0.000 0.279 210 E C 0.050 176.575 176.600 -0.126 0.000 1.120 210 E CA -0.749 55.597 56.400 -0.090 0.000 0.869 210 E CB -0.240 29.435 29.700 -0.041 0.000 1.393 210 E HN -0.128 nan 8.360 nan 0.000 0.443 211 c N 0.099 118.631 118.600 -0.113 0.000 2.398 211 c HA -0.174 4.396 4.570 -0.000 0.000 0.276 211 c C 2.349 176.316 174.090 -0.206 0.000 1.222 211 c CA 1.738 57.962 56.329 -0.175 0.000 1.746 211 c CB -0.927 41.533 42.510 -0.084 0.000 2.039 211 c HN 0.988 nan 8.230 nan 0.000 0.470 212 E N 1.751 121.844 120.200 -0.177 0.000 2.048 212 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 212 E C 1.960 178.451 176.600 -0.181 0.000 1.021 212 E CA 2.348 58.628 56.400 -0.201 0.000 0.825 212 E CB -0.695 28.890 29.700 -0.192 0.000 0.756 212 E HN 0.692 nan 8.360 nan 0.000 0.454 213 E N -0.101 120.007 120.200 -0.153 0.000 2.070 213 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 213 E C 2.287 178.791 176.600 -0.161 0.000 1.004 213 E CA 1.887 58.204 56.400 -0.138 0.000 0.805 213 E CB -0.346 29.286 29.700 -0.113 0.000 0.744 213 E HN 0.494 nan 8.360 nan 0.000 0.451 214 I N 0.852 121.297 120.570 -0.208 0.000 2.151 214 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 214 I C 2.693 178.654 176.117 -0.259 0.000 1.080 214 I CA 1.131 62.270 61.300 -0.269 0.000 1.339 214 I CB -0.289 37.436 38.000 -0.458 0.000 1.039 214 I HN 0.310 nan 8.210 nan 0.000 0.409 215 I N 0.728 121.143 120.570 -0.257 0.000 2.361 215 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 215 I C 2.493 178.523 176.117 -0.145 0.000 1.133 215 I CA 1.442 62.624 61.300 -0.197 0.000 1.413 215 I CB -0.151 37.745 38.000 -0.173 0.000 1.073 215 I HN 0.150 nan 8.210 nan 0.000 0.424 216 R N 0.419 120.833 120.500 -0.143 0.000 2.316 216 R HA -0.048 4.292 4.340 -0.000 0.000 0.202 216 R C 1.010 177.251 176.300 -0.099 0.000 1.029 216 R CA 0.561 56.592 56.100 -0.115 0.000 1.018 216 R CB 0.007 30.238 30.300 -0.115 0.000 0.888 216 R HN 0.334 nan 8.270 nan 0.000 0.471 217 K N -0.687 119.649 120.400 -0.107 0.000 2.498 217 K HA 0.190 4.510 4.320 -0.000 0.000 0.207 217 K C 0.557 177.113 176.600 -0.074 0.000 1.033 217 K CA 0.339 56.575 56.287 -0.085 0.000 1.138 217 K CB 1.466 33.914 32.500 -0.086 0.000 0.860 217 K HN 0.239 nan 8.250 nan 0.000 0.490 218 G N 0.740 109.495 108.800 -0.076 0.000 2.213 218 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 218 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 218 G C 0.530 175.398 174.900 -0.053 0.000 0.992 218 G CA -0.367 44.699 45.100 -0.057 0.000 0.632 218 G HN 0.420 nan 8.290 nan 0.000 0.511 219 G N 0.607 109.354 108.800 -0.088 0.000 2.687 219 G HA2 0.421 4.381 3.960 -0.000 0.000 0.288 219 G HA3 0.421 4.381 3.960 -0.000 0.000 0.288 219 G C 0.792 175.661 174.900 -0.052 0.000 0.713 219 G CA 0.746 45.799 45.100 -0.077 0.000 2.023 219 G HN 0.600 nan 8.290 nan 0.000 0.529 220 E N 0.738 120.936 120.200 -0.004 0.000 2.158 220 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 220 E C 1.648 178.269 176.600 0.034 0.000 0.982 220 E CA 0.886 57.286 56.400 -0.000 0.000 0.823 220 E CB 0.139 29.835 29.700 -0.006 0.000 0.766 220 E HN 0.605 nan 8.360 nan 0.000 0.468 221 T N -1.023 113.572 114.554 0.067 0.000 2.922 221 T HA 0.342 4.691 4.350 -0.000 0.000 0.285 221 T C 0.168 174.953 174.700 0.142 0.000 1.005 221 T CA -0.904 61.244 62.100 0.081 0.000 1.061 221 T CB 1.810 70.687 68.868 0.015 0.000 1.007 221 T HN -0.261 nan 8.240 nan 0.000 0.502 222 S N 2.772 118.541 115.700 0.116 0.000 2.416 222 S HA 0.450 4.920 4.470 -0.000 0.000 0.287 222 S C 0.074 174.617 174.600 -0.094 0.000 1.139 222 S CA -0.764 57.480 58.200 0.074 0.000 1.058 222 S CB -0.329 62.989 63.200 0.198 0.000 0.967 222 S HN 0.898 nan 8.310 nan 0.000 0.495 223 E N 2.059 122.016 120.200 -0.405 0.000 2.357 223 E HA 0.347 4.697 4.350 -0.000 0.000 0.264 223 E C -1.073 175.091 176.600 -0.726 0.000 1.164 223 E CA -1.081 54.988 56.400 -0.551 0.000 0.893 223 E CB 0.656 30.241 29.700 -0.193 0.000 1.619 223 E HN 0.395 nan 8.360 nan 0.000 0.464 224 M N 1.481 120.832 119.600 -0.416 0.000 2.211 224 M HA 0.344 4.824 4.480 -0.000 0.000 0.356 224 M C -1.716 174.307 176.300 -0.460 0.000 1.216 224 M CA -0.005 55.141 55.300 -0.258 0.000 1.134 224 M CB 0.097 32.650 32.600 -0.077 0.000 1.564 224 M HN 0.658 nan 8.290 nan 0.000 0.463 225 Y N 3.155 123.388 120.300 -0.111 0.000 2.693 225 Y HA 0.620 5.170 4.550 -0.000 0.000 0.331 225 Y C -0.993 174.846 175.900 -0.102 0.000 1.092 225 Y CA -0.917 57.121 58.100 -0.104 0.000 1.131 225 Y CB 1.475 39.863 38.460 -0.120 0.000 1.318 225 Y HN 0.619 nan 8.280 nan 0.000 0.510 226 L N 3.385 124.656 121.223 0.079 0.000 2.349 226 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 226 L C -0.907 175.911 176.870 -0.086 0.000 0.996 226 L CA -0.714 54.107 54.840 -0.032 0.000 0.825 226 L CB 0.818 42.863 42.059 -0.023 0.000 1.243 226 L HN 0.524 nan 8.230 nan 0.000 0.412 227 I N 1.317 121.743 120.570 -0.240 0.000 2.846 227 I HA 0.650 4.819 4.170 -0.000 0.000 0.307 227 I C -0.953 174.963 176.117 -0.335 0.000 1.053 227 I CA -0.726 60.410 61.300 -0.272 0.000 1.050 227 I CB 2.153 39.966 38.000 -0.311 0.000 1.239 227 I HN 0.774 nan 8.210 nan 0.000 0.439 228 Q N 4.337 124.026 119.800 -0.185 0.000 3.090 228 Q HA 0.408 4.748 4.340 -0.000 0.000 0.241 228 Q C -2.360 173.620 176.000 -0.034 0.000 0.958 228 Q CA -1.618 54.134 55.803 -0.085 0.000 0.715 228 Q CB 1.724 30.443 28.738 -0.032 0.000 1.298 228 Q HN 0.491 nan 8.270 nan 0.000 0.468 229 P HA -0.168 nan 4.420 nan 0.000 0.217 229 P C -0.335 176.988 177.300 0.039 0.000 1.151 229 P CA 1.521 64.643 63.100 0.037 0.000 0.849 229 P CB 0.249 32.021 31.700 0.120 0.000 0.787 230 D N -4.070 116.364 120.400 0.057 0.000 2.756 230 D HA 0.250 4.890 4.640 -0.000 0.000 0.226 230 D C 0.709 177.033 176.300 0.040 0.000 1.186 230 D CA -0.579 53.447 54.000 0.043 0.000 0.845 230 D CB 0.907 41.737 40.800 0.051 0.000 1.610 230 D HN -0.385 nan 8.370 nan 0.000 0.465 231 S N 0.559 116.275 115.700 0.026 0.000 2.402 231 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 231 S C 1.855 176.474 174.600 0.030 0.000 1.030 231 S CA 1.610 59.824 58.200 0.023 0.000 1.003 231 S CB -0.328 62.881 63.200 0.016 0.000 0.813 231 S HN 0.631 nan 8.310 nan 0.000 0.477 232 S N 1.232 116.953 115.700 0.035 0.000 2.436 232 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 232 S C 0.921 175.550 174.600 0.048 0.000 1.014 232 S CA 0.348 58.570 58.200 0.037 0.000 0.950 232 S CB -0.793 62.428 63.200 0.034 0.000 0.784 232 S HN 0.398 nan 8.310 nan 0.000 0.504 233 V N 1.263 121.216 119.914 0.065 0.000 2.614 233 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 233 V C 0.076 176.233 176.094 0.105 0.000 1.049 233 V CA -1.052 61.304 62.300 0.093 0.000 1.038 233 V CB 0.569 32.478 31.823 0.143 0.000 0.980 233 V HN 0.433 nan 8.190 nan 0.000 0.481 234 K N 6.054 126.518 120.400 0.107 0.000 2.379 234 K HA 0.320 4.640 4.320 -0.000 0.000 0.284 234 K C -2.379 174.324 176.600 0.171 0.000 1.044 234 K CA -1.387 54.963 56.287 0.105 0.000 0.974 234 K CB 0.547 33.098 32.500 0.084 0.000 0.962 234 K HN 0.626 nan 8.250 nan 0.000 0.474 235 P HA -0.057 nan 4.420 nan 0.000 0.262 235 P C -1.395 175.984 177.300 0.132 0.000 1.182 235 P CA 0.427 63.565 63.100 0.063 0.000 0.761 235 P CB 0.057 31.761 31.700 0.006 0.000 0.795 236 Y N 0.204 120.511 120.300 0.011 0.000 2.602 236 Y HA 0.670 5.220 4.550 -0.000 0.000 0.342 236 Y C 0.046 175.951 175.900 0.009 0.000 1.029 236 Y CA -1.781 56.323 58.100 0.006 0.000 1.080 236 Y CB 1.215 39.677 38.460 0.004 0.000 1.284 236 Y HN 0.107 nan 8.280 nan 0.000 0.485 237 R N 1.288 121.877 120.500 0.147 0.000 2.441 237 R HA 0.677 5.017 4.340 -0.000 0.000 0.284 237 R C -1.198 175.161 176.300 0.098 0.000 1.070 237 R CA -0.802 55.329 56.100 0.051 0.000 1.047 237 R CB 1.660 31.971 30.300 0.017 0.000 1.016 237 R HN 0.676 nan 8.270 nan 0.000 0.477 238 V N 2.888 122.834 119.914 0.054 0.000 3.204 238 V HA 0.299 4.419 4.120 -0.000 0.000 0.298 238 V C -1.965 174.237 176.094 0.180 0.000 1.328 238 V CA -0.852 61.530 62.300 0.137 0.000 1.035 238 V CB 2.215 34.136 31.823 0.163 0.000 1.095 238 V HN 0.718 nan 8.190 nan 0.000 0.442 239 Y N 3.774 124.181 120.300 0.179 0.000 2.330 239 Y HA 0.677 5.227 4.550 -0.000 0.000 0.336 239 Y C -0.013 176.037 175.900 0.249 0.000 1.036 239 Y CA -0.384 57.839 58.100 0.205 0.000 1.125 239 Y CB 1.263 39.860 38.460 0.229 0.000 1.194 239 Y HN 0.796 nan 8.280 nan 0.000 0.469 240 c N 5.591 124.163 118.600 -0.046 0.000 2.329 240 c HA 0.272 4.842 4.570 -0.000 0.000 0.329 240 c C -0.448 173.705 174.090 0.104 0.000 1.275 240 c CA -0.813 55.570 56.329 0.089 0.000 1.726 240 c CB 0.383 42.888 42.510 -0.008 0.000 2.291 240 c HN 0.765 nan 8.230 nan 0.000 0.514 241 D N 3.798 124.383 120.400 0.307 0.000 2.443 241 D HA 0.284 4.924 4.640 -0.000 0.000 0.221 241 D C 0.369 176.834 176.300 0.275 0.000 1.097 241 D CA -0.320 53.890 54.000 0.351 0.000 0.865 241 D CB 0.674 41.696 40.800 0.369 0.000 1.034 241 D HN 0.362 nan 8.370 nan 0.000 0.511 242 M N 2.780 122.484 119.600 0.174 0.000 2.551 242 M HA 0.201 4.681 4.480 -0.000 0.000 0.252 242 M C 0.159 176.532 176.300 0.122 0.000 1.219 242 M CA 0.022 55.386 55.300 0.107 0.000 0.978 242 M CB -0.745 31.876 32.600 0.035 0.000 1.533 242 M HN 0.281 nan 8.290 nan 0.000 0.474 243 N N -0.033 118.769 118.700 0.169 0.000 2.742 243 N HA 0.048 4.788 4.740 -0.000 0.000 0.233 243 N C -0.029 175.574 175.510 0.155 0.000 1.033 243 N CA 0.202 53.332 53.050 0.133 0.000 0.993 243 N CB 0.195 38.748 38.487 0.110 0.000 1.544 243 N HN 0.077 nan 8.380 nan 0.000 0.459 244 T N 2.820 117.472 114.554 0.165 0.000 2.750 244 T HA -0.044 4.305 4.350 -0.000 0.000 0.277 244 T C -0.501 174.368 174.700 0.281 0.000 0.996 244 T CA 0.615 62.786 62.100 0.118 0.000 1.195 244 T CB -0.294 68.543 68.868 -0.050 0.000 0.963 244 T HN 0.231 nan 8.240 nan 0.000 0.516 245 E N 3.567 123.893 120.200 0.209 0.000 2.202 245 E HA -0.316 4.034 4.350 -0.000 0.000 0.169 245 E C 0.524 177.318 176.600 0.324 0.000 1.536 245 E CA 0.074 56.640 56.400 0.277 0.000 0.664 245 E CB -1.129 28.774 29.700 0.340 0.000 1.064 245 E HN 0.763 nan 8.360 nan 0.000 0.327 246 N N -1.837 116.966 118.700 0.172 0.000 2.965 246 N HA -0.208 4.532 4.740 -0.000 0.000 0.232 246 N C 0.527 176.046 175.510 0.015 0.000 0.913 246 N CA 1.947 55.038 53.050 0.068 0.000 0.981 246 N CB -1.492 37.006 38.487 0.019 0.000 1.077 246 N HN 0.990 nan 8.380 nan 0.000 0.589 247 G N -1.118 107.754 108.800 0.121 0.000 2.749 247 G HA2 0.283 4.243 3.960 -0.000 0.000 0.242 247 G HA3 0.283 4.243 3.960 -0.000 0.000 0.242 247 G C 0.940 175.690 174.900 -0.252 0.000 1.364 247 G CA 1.114 46.250 45.100 0.061 0.000 0.888 247 G HN 1.565 nan 8.290 nan 0.000 0.566 248 G N -2.590 106.099 108.800 -0.186 0.000 2.141 248 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 248 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 248 G C 0.361 175.081 174.900 -0.300 0.000 0.982 248 G CA 0.906 45.838 45.100 -0.281 0.000 0.662 248 G HN 1.432 nan 8.290 nan 0.000 0.527 249 W N 1.050 122.357 121.300 0.013 0.000 2.322 249 W HA 0.553 5.213 4.660 -0.000 0.000 0.307 249 W C 0.488 177.044 176.519 0.062 0.000 1.220 249 W CA -0.342 57.028 57.345 0.042 0.000 1.210 249 W CB 1.119 30.608 29.460 0.049 0.000 1.223 249 W HN 0.040 nan 8.180 nan 0.000 0.511 250 T N 3.490 118.237 114.554 0.322 0.000 2.781 250 T HA 0.230 4.580 4.350 -0.000 0.000 0.305 250 T C -0.012 174.846 174.700 0.263 0.000 1.001 250 T CA -0.669 61.577 62.100 0.242 0.000 0.950 250 T CB 0.396 69.364 68.868 0.167 0.000 0.955 250 T HN 0.056 nan 8.240 nan 0.000 0.471 251 V N 5.117 125.203 119.914 0.287 0.000 2.529 251 V HA 0.064 4.184 4.120 -0.000 0.000 0.292 251 V C 0.957 177.092 176.094 0.068 0.000 1.028 251 V CA 0.138 62.544 62.300 0.178 0.000 1.074 251 V CB 0.403 32.360 31.823 0.224 0.000 0.958 251 V HN 0.774 nan 8.190 nan 0.000 0.481 252 I N 2.638 123.155 120.570 -0.089 0.000 3.172 252 I HA 0.159 4.329 4.170 -0.000 0.000 0.278 252 I C 0.828 176.624 176.117 -0.535 0.000 1.174 252 I CA 1.047 62.200 61.300 -0.246 0.000 1.445 252 I CB 0.106 38.013 38.000 -0.155 0.000 1.175 252 I HN 0.668 nan 8.210 nan 0.000 0.447 253 Q N 0.772 120.341 119.800 -0.384 0.000 2.416 253 Q HA 0.374 4.714 4.340 -0.000 0.000 0.281 253 Q C -1.780 174.088 176.000 -0.219 0.000 1.067 253 Q CA -0.540 55.129 55.803 -0.223 0.000 0.809 253 Q CB 2.451 31.315 28.738 0.210 0.000 1.418 253 Q HN 0.164 nan 8.270 nan 0.000 0.411 254 N N 1.243 119.854 118.700 -0.148 0.000 2.431 254 N HA 0.445 5.185 4.740 -0.000 0.000 0.275 254 N C -1.950 173.519 175.510 -0.068 0.000 1.091 254 N CA -0.351 52.625 53.050 -0.125 0.000 0.922 254 N CB 1.275 39.667 38.487 -0.158 0.000 1.666 254 N HN 0.475 nan 8.380 nan 0.000 0.484 255 R N 1.908 122.341 120.500 -0.111 0.000 2.686 255 R HA 0.454 4.794 4.340 -0.000 0.000 0.283 255 R C -0.156 176.108 176.300 -0.059 0.000 0.978 255 R CA -0.432 55.601 56.100 -0.112 0.000 0.897 255 R CB 1.569 31.792 30.300 -0.128 0.000 1.192 255 R HN 0.920 nan 8.270 nan 0.000 0.457 256 Q N -0.673 119.072 119.800 -0.092 0.000 1.773 256 Q HA 0.047 4.387 4.340 -0.000 0.000 0.185 256 Q C -0.531 175.381 176.000 -0.146 0.000 0.660 256 Q CA 0.240 55.993 55.803 -0.083 0.000 0.761 256 Q CB 0.446 29.133 28.738 -0.086 0.000 1.213 256 Q HN 0.518 nan 8.270 nan 0.000 0.399 257 D N -0.308 119.887 120.400 -0.342 0.000 2.530 257 D HA 0.227 4.867 4.640 -0.000 0.000 0.253 257 D C 1.013 176.973 176.300 -0.566 0.000 1.338 257 D CA 0.377 54.200 54.000 -0.294 0.000 0.806 257 D CB 0.604 41.376 40.800 -0.047 0.000 1.160 257 D HN 0.384 nan 8.370 nan 0.000 0.514 258 G N 1.044 109.170 108.800 -1.123 0.000 2.225 258 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.267 258 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.267 258 G C 1.135 175.950 174.900 -0.142 0.000 1.024 258 G CA 0.986 45.683 45.100 -0.672 0.000 0.784 258 G HN 0.810 nan 8.290 nan 0.000 0.507 259 S N -2.220 113.429 115.700 -0.084 0.000 2.527 259 S HA 0.438 4.908 4.470 -0.000 0.000 0.222 259 S C 0.762 175.407 174.600 0.075 0.000 0.985 259 S CA 0.777 58.983 58.200 0.010 0.000 0.921 259 S CB 0.691 63.898 63.200 0.013 0.000 0.772 259 S HN 0.832 nan 8.310 nan 0.000 0.529 260 V N 2.265 122.271 119.914 0.154 0.000 2.604 260 V HA 0.393 4.513 4.120 -0.000 0.000 0.305 260 V C -0.697 175.563 176.094 0.277 0.000 1.043 260 V CA -1.067 61.364 62.300 0.219 0.000 0.888 260 V CB 1.789 33.806 31.823 0.323 0.000 0.995 260 V HN 0.250 nan 8.190 nan 0.000 0.429 261 D N 2.583 123.046 120.400 0.104 0.000 2.358 261 D HA 0.146 4.786 4.640 -0.000 0.000 0.258 261 D C 0.100 176.371 176.300 -0.048 0.000 1.223 261 D CA 0.189 54.219 54.000 0.051 0.000 0.886 261 D CB 0.808 41.570 40.800 -0.064 0.000 1.120 261 D HN 0.393 nan 8.370 nan 0.000 0.482 262 F N 1.462 121.438 119.950 0.043 0.000 2.727 262 F HA 0.265 4.792 4.527 -0.000 0.000 0.302 262 F C 1.813 177.672 175.800 0.098 0.000 1.097 262 F CA -0.221 57.852 58.000 0.122 0.000 1.330 262 F CB 0.835 39.989 39.000 0.257 0.000 1.084 262 F HN 0.424 nan 8.300 nan 0.000 0.578 263 G N 1.767 110.659 108.800 0.153 0.000 3.286 263 G HA2 0.430 4.390 3.960 -0.000 0.000 0.303 263 G HA3 0.430 4.390 3.960 -0.000 0.000 0.303 263 G C 0.076 175.075 174.900 0.165 0.000 0.974 263 G CA -0.434 44.802 45.100 0.227 0.000 1.635 263 G HN 0.057 nan 8.290 nan 0.000 0.535 264 R N 0.801 121.324 120.500 0.038 0.000 2.902 264 R HA 0.453 4.793 4.340 -0.000 0.000 0.258 264 R C 0.117 176.369 176.300 -0.080 0.000 1.071 264 R CA -0.948 55.076 56.100 -0.126 0.000 1.024 264 R CB 2.103 32.012 30.300 -0.653 0.000 1.184 264 R HN 0.250 nan 8.270 nan 0.000 0.492 265 K N 0.327 120.596 120.400 -0.218 0.000 2.284 265 K HA -0.043 4.277 4.320 -0.000 0.000 0.243 265 K C 1.011 177.670 176.600 0.099 0.000 1.075 265 K CA -0.232 55.895 56.287 -0.267 0.000 0.868 265 K CB 0.363 32.749 32.500 -0.189 0.000 1.157 265 K HN 0.554 nan 8.250 nan 0.000 0.512 266 W N 1.644 122.930 121.300 -0.024 0.000 2.381 266 W HA -0.195 4.465 4.660 -0.000 0.000 0.301 266 W C 1.430 178.056 176.519 0.179 0.000 1.205 266 W CA 1.967 59.390 57.345 0.130 0.000 1.285 266 W CB -0.289 29.225 29.460 0.090 0.000 1.133 266 W HN 0.711 nan 8.180 nan 0.000 0.521 267 D N -0.200 120.381 120.400 0.301 0.000 2.117 267 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 267 D C -0.799 175.556 176.300 0.092 0.000 0.987 267 D CA 1.761 55.878 54.000 0.194 0.000 0.829 267 D CB -1.131 39.771 40.800 0.170 0.000 0.961 267 D HN 0.013 nan 8.370 nan 0.000 0.460 268 P HA -0.104 nan 4.420 nan 0.000 0.218 268 P C 0.711 178.107 177.300 0.159 0.000 1.149 268 P CA 1.000 64.132 63.100 0.053 0.000 0.817 268 P CB -0.067 31.560 31.700 -0.122 0.000 0.785 269 Y N -0.023 120.333 120.300 0.093 0.000 2.337 269 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 269 Y C 2.432 178.264 175.900 -0.113 0.000 1.123 269 Y CA 1.166 59.293 58.100 0.045 0.000 1.201 269 Y CB -0.330 38.075 38.460 -0.092 0.000 1.011 269 Y HN -0.140 nan 8.280 nan 0.000 0.545 270 K N -0.242 120.104 120.400 -0.091 0.000 2.031 270 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 270 K C 1.793 178.369 176.600 -0.040 0.000 1.049 270 K CA 1.429 57.628 56.287 -0.146 0.000 0.939 270 K CB 0.031 32.494 32.500 -0.060 0.000 0.717 270 K HN 0.156 nan 8.250 nan 0.000 0.438 271 Q N 0.005 119.816 119.800 0.017 0.000 2.172 271 Q HA 0.080 4.420 4.340 -0.000 0.000 0.200 271 Q C 0.717 176.713 176.000 -0.007 0.000 0.964 271 Q CA 1.155 56.964 55.803 0.010 0.000 0.855 271 Q CB 0.008 28.770 28.738 0.040 0.000 0.918 271 Q HN 0.563 nan 8.270 nan 0.000 0.444 272 G N 1.005 109.836 108.800 0.052 0.000 2.675 272 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 272 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 272 G C -0.717 174.203 174.900 0.033 0.000 1.215 272 G CA -0.351 44.748 45.100 -0.002 0.000 0.777 272 G HN 0.240 nan 8.290 nan 0.000 0.638 273 F N -0.652 119.300 119.950 0.004 0.000 2.715 273 F HA 0.972 5.499 4.527 -0.000 0.000 0.318 273 F C 0.719 176.511 175.800 -0.012 0.000 1.141 273 F CA -0.301 57.657 58.000 -0.070 0.000 0.950 273 F CB 1.174 40.048 39.000 -0.211 0.000 1.374 273 F HN 2.488 nan 8.300 nan 0.000 0.477 274 G N 1.140 110.086 108.800 0.243 0.000 2.466 274 G HA2 0.030 3.990 3.960 -0.000 0.000 0.316 274 G HA3 0.030 3.990 3.960 -0.000 0.000 0.316 274 G C -2.108 172.854 174.900 0.104 0.000 1.270 274 G CA -0.946 44.275 45.100 0.201 0.000 0.982 274 G HN 0.921 nan 8.290 nan 0.000 0.506 275 N N 0.354 119.119 118.700 0.107 0.000 2.476 275 N HA 0.413 5.153 4.740 -0.000 0.000 0.257 275 N C 1.503 176.927 175.510 -0.144 0.000 0.970 275 N CA -0.111 52.938 53.050 -0.003 0.000 0.938 275 N CB 1.817 40.324 38.487 0.032 0.000 1.144 275 N HN 0.433 nan 8.380 nan 0.000 0.500 276 V N 0.998 120.682 119.914 -0.383 0.000 2.407 276 V HA -0.039 4.081 4.120 -0.000 0.000 0.248 276 V C 1.015 176.979 176.094 -0.218 0.000 1.055 276 V CA 1.702 63.567 62.300 -0.725 0.000 1.049 276 V CB -0.578 30.943 31.823 -0.504 0.000 0.662 276 V HN 0.812 nan 8.190 nan 0.000 0.455 277 A N -1.053 121.729 122.820 -0.064 0.000 2.566 277 A HA 0.673 4.993 4.320 -0.000 0.000 0.290 277 A C -0.382 177.214 177.584 0.020 0.000 1.071 277 A CA 0.159 52.228 52.037 0.052 0.000 0.658 277 A CB 1.285 20.395 19.000 0.184 0.000 1.285 277 A HN 0.270 nan 8.150 nan 0.000 0.427 278 T N -1.124 113.446 114.554 0.026 0.000 2.901 278 T HA 0.667 5.017 4.350 -0.000 0.000 0.293 278 T C -0.489 174.194 174.700 -0.028 0.000 1.084 278 T CA -0.857 61.240 62.100 -0.005 0.000 1.008 278 T CB 1.049 69.911 68.868 -0.010 0.000 1.170 278 T HN 0.627 nan 8.240 nan 0.000 0.509 279 N N 1.074 119.739 118.700 -0.057 0.000 2.518 279 N HA 0.367 5.107 4.740 -0.000 0.000 0.266 279 N C -0.369 175.064 175.510 -0.128 0.000 1.196 279 N CA -0.297 52.685 53.050 -0.114 0.000 0.947 279 N CB 0.408 38.834 38.487 -0.103 0.000 1.098 279 N HN 0.708 nan 8.380 nan 0.000 0.450 280 T N 0.687 115.110 114.554 -0.218 0.000 2.747 280 T HA 0.184 4.534 4.350 -0.000 0.000 0.301 280 T C 0.354 174.962 174.700 -0.153 0.000 0.952 280 T CA -0.634 61.358 62.100 -0.179 0.000 0.983 280 T CB -0.163 68.559 68.868 -0.244 0.000 0.930 280 T HN 0.748 nan 8.240 nan 0.000 0.494 281 D N 4.217 124.563 120.400 -0.090 0.000 3.852 281 D HA -0.368 4.272 4.640 -0.000 0.000 0.164 281 D C 1.819 178.074 176.300 -0.075 0.000 0.807 281 D CA 1.723 55.683 54.000 -0.066 0.000 0.906 281 D CB -1.242 39.530 40.800 -0.046 0.000 0.424 281 D HN 0.556 nan 8.370 nan 0.000 0.365 282 G N 0.109 108.874 108.800 -0.058 0.000 2.639 282 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 282 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 282 G C 0.306 175.166 174.900 -0.068 0.000 1.267 282 G CA 1.393 46.465 45.100 -0.047 0.000 0.801 282 G HN 0.723 nan 8.290 nan 0.000 0.592 283 K N 0.865 121.213 120.400 -0.086 0.000 2.579 283 K HA -0.153 4.167 4.320 -0.000 0.000 0.267 283 K C 1.193 177.715 176.600 -0.131 0.000 1.011 283 K CA 1.031 57.250 56.287 -0.114 0.000 1.078 283 K CB 0.202 32.483 32.500 -0.365 0.000 0.782 283 K HN 0.624 nan 8.250 nan 0.000 0.468 284 N N 0.657 119.363 118.700 0.011 0.000 2.412 284 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 284 N C -0.228 175.315 175.510 0.055 0.000 1.101 284 N CA 0.459 53.529 53.050 0.033 0.000 0.881 284 N CB -0.181 38.350 38.487 0.073 0.000 0.969 284 N HN 0.579 nan 8.380 nan 0.000 0.459 285 Y N -1.671 118.604 120.300 -0.041 0.000 2.496 285 Y HA 0.643 5.193 4.550 -0.000 0.000 0.331 285 Y C -0.436 175.438 175.900 -0.044 0.000 1.140 285 Y CA -2.778 55.285 58.100 -0.062 0.000 1.166 285 Y CB 0.415 38.819 38.460 -0.094 0.000 1.249 285 Y HN -0.174 nan 8.280 nan 0.000 0.479 286 c N 2.974 121.562 118.600 -0.020 0.000 2.252 286 c HA 0.424 4.994 4.570 -0.000 0.000 0.342 286 c C 1.546 175.665 174.090 0.049 0.000 1.110 286 c CA 0.126 56.430 56.329 -0.042 0.000 1.581 286 c CB -0.822 41.693 42.510 0.007 0.000 2.087 286 c HN 1.139 nan 8.230 nan 0.000 0.500 287 G N 2.570 111.352 108.800 -0.029 0.000 3.042 287 G HA2 0.234 4.194 3.960 -0.000 0.000 0.212 287 G HA3 0.234 4.194 3.960 -0.000 0.000 0.212 287 G C 0.352 175.426 174.900 0.289 0.000 1.166 287 G CA 0.114 45.308 45.100 0.158 0.000 0.767 287 G HN 0.632 nan 8.290 nan 0.000 0.546 288 L N 1.677 123.014 121.223 0.190 0.000 2.325 288 L HA 0.438 4.777 4.340 -0.000 0.000 0.278 288 L C -2.080 174.830 176.870 0.067 0.000 1.023 288 L CA -2.271 52.640 54.840 0.118 0.000 0.811 288 L CB 2.497 44.568 42.059 0.020 0.000 1.249 288 L HN -0.094 nan 8.230 nan 0.000 0.431 289 P HA 0.282 nan 4.420 nan 0.000 0.281 289 P C -0.669 176.566 177.300 -0.108 0.000 1.264 289 P CA -0.273 62.555 63.100 -0.453 0.000 0.824 289 P CB 1.798 32.940 31.700 -0.931 0.000 1.092 290 G N 0.201 109.021 108.800 0.033 0.000 2.820 290 G HA2 0.358 4.318 3.960 -0.000 0.000 0.291 290 G HA3 0.358 4.318 3.960 -0.000 0.000 0.291 290 G C -0.928 174.111 174.900 0.232 0.000 1.323 290 G CA -0.646 44.513 45.100 0.098 0.000 1.055 290 G HN 0.438 nan 8.290 nan 0.000 0.520 291 E N -0.079 120.259 120.200 0.231 0.000 2.229 291 E HA 0.448 4.798 4.350 -0.000 0.000 0.283 291 E C -1.225 175.675 176.600 0.499 0.000 1.030 291 E CA -0.017 56.580 56.400 0.328 0.000 0.836 291 E CB 1.276 31.169 29.700 0.322 0.000 1.068 291 E HN 0.529 nan 8.360 nan 0.000 0.401 292 Y N 0.178 120.674 120.300 0.327 0.000 2.741 292 Y HA 0.445 4.995 4.550 -0.000 0.000 0.339 292 Y C -2.038 173.939 175.900 0.129 0.000 1.226 292 Y CA -1.359 56.807 58.100 0.110 0.000 1.072 292 Y CB 1.226 39.691 38.460 0.008 0.000 1.331 292 Y HN 0.562 nan 8.280 nan 0.000 0.453 293 W N 5.560 126.570 121.300 -0.484 0.000 2.521 293 W HA 0.314 4.974 4.660 -0.000 0.000 0.310 293 W C -0.239 176.100 176.519 -0.300 0.000 1.000 293 W CA -1.020 55.997 57.345 -0.546 0.000 1.353 293 W CB 1.999 30.789 29.460 -1.116 0.000 1.276 293 W HN 0.928 nan 8.180 nan 0.000 0.417 294 L N 5.130 126.101 121.223 -0.419 0.000 2.054 294 L HA -0.036 4.304 4.340 -0.000 0.000 0.220 294 L C 0.904 177.614 176.870 -0.266 0.000 1.081 294 L CA 3.054 57.795 54.840 -0.164 0.000 0.780 294 L CB -0.684 41.282 42.059 -0.154 0.000 0.893 294 L HN 0.669 nan 8.230 nan 0.000 0.438 295 G N -2.148 106.379 108.800 -0.455 0.000 3.088 295 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.620 295 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.620 295 G C 0.110 174.840 174.900 -0.283 0.000 1.375 295 G CA -0.044 44.927 45.100 -0.214 0.000 1.016 295 G HN 0.271 nan 8.290 nan 0.000 0.590 296 N N 0.371 118.907 118.700 -0.273 0.000 2.132 296 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 296 N C 1.448 176.685 175.510 -0.455 0.000 1.015 296 N CA 1.596 54.248 53.050 -0.665 0.000 0.864 296 N CB 0.088 37.617 38.487 -1.597 0.000 1.006 296 N HN 0.577 nan 8.380 nan 0.000 0.430 297 D N 0.771 121.049 120.400 -0.204 0.000 2.110 297 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 297 D C 1.783 178.040 176.300 -0.072 0.000 0.975 297 D CA 0.981 54.973 54.000 -0.014 0.000 0.839 297 D CB -0.046 40.771 40.800 0.029 0.000 0.996 297 D HN 0.234 nan 8.370 nan 0.000 0.464 298 K N 0.607 120.906 120.400 -0.170 0.000 2.044 298 K HA -0.119 4.200 4.320 -0.000 0.000 0.210 298 K C 2.350 178.904 176.600 -0.077 0.000 1.049 298 K CA 0.802 56.972 56.287 -0.195 0.000 0.927 298 K CB -0.132 32.104 32.500 -0.440 0.000 0.713 298 K HN 0.175 nan 8.250 nan 0.000 0.443 299 I N 0.647 121.142 120.570 -0.125 0.000 2.099 299 I HA -0.347 3.823 4.170 -0.000 0.000 0.239 299 I C 2.736 178.820 176.117 -0.055 0.000 1.066 299 I CA 1.248 62.496 61.300 -0.085 0.000 1.324 299 I CB -0.572 37.336 38.000 -0.153 0.000 1.037 299 I HN 0.213 nan 8.210 nan 0.000 0.401 300 S N 0.368 116.038 115.700 -0.050 0.000 2.392 300 S HA -0.345 4.125 4.470 -0.000 0.000 0.225 300 S C 2.149 176.743 174.600 -0.011 0.000 1.041 300 S CA 2.160 60.354 58.200 -0.011 0.000 1.100 300 S CB -0.537 62.733 63.200 0.117 0.000 1.029 300 S HN 0.453 nan 8.310 nan 0.000 0.424 301 Q N 0.527 120.338 119.800 0.019 0.000 2.242 301 Q HA -0.181 4.159 4.340 -0.000 0.000 0.211 301 Q C 2.172 178.190 176.000 0.030 0.000 0.992 301 Q CA 1.862 57.683 55.803 0.031 0.000 0.889 301 Q CB -0.507 28.257 28.738 0.043 0.000 0.913 301 Q HN 0.705 nan 8.270 nan 0.000 0.422 302 L N -0.006 121.237 121.223 0.033 0.000 2.023 302 L HA -0.141 4.198 4.340 -0.000 0.000 0.205 302 L C 2.726 179.607 176.870 0.017 0.000 1.073 302 L CA 1.769 56.637 54.840 0.048 0.000 0.745 302 L CB -0.972 41.136 42.059 0.081 0.000 0.900 302 L HN 0.312 nan 8.230 nan 0.000 0.435 303 T N -2.567 111.963 114.554 -0.040 0.000 2.881 303 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 303 T C 1.810 176.469 174.700 -0.069 0.000 1.068 303 T CA 0.751 62.791 62.100 -0.100 0.000 1.131 303 T CB -0.264 68.384 68.868 -0.367 0.000 0.871 303 T HN 0.244 nan 8.240 nan 0.000 0.479 304 R N 0.215 120.687 120.500 -0.047 0.000 2.310 304 R HA 0.333 4.673 4.340 -0.000 0.000 0.202 304 R C 2.082 178.384 176.300 0.004 0.000 0.933 304 R CA 0.137 56.224 56.100 -0.022 0.000 1.054 304 R CB -0.287 30.007 30.300 -0.011 0.000 0.985 304 R HN 0.514 nan 8.270 nan 0.000 0.489 305 M N -0.288 119.320 119.600 0.013 0.000 2.200 305 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 305 M C 1.065 177.380 176.300 0.025 0.000 1.066 305 M CA 1.123 56.436 55.300 0.022 0.000 1.127 305 M CB 0.121 32.737 32.600 0.026 0.000 1.379 305 M HN 0.174 nan 8.290 nan 0.000 0.420 306 G N -0.864 107.955 108.800 0.032 0.000 2.342 306 G HA2 0.304 4.264 3.960 -0.000 0.000 0.297 306 G HA3 0.304 4.264 3.960 -0.000 0.000 0.297 306 G C -3.109 171.833 174.900 0.070 0.000 1.313 306 G CA -1.111 44.017 45.100 0.047 0.000 0.830 306 G HN -0.172 nan 8.290 nan 0.000 0.506 307 P HA 0.225 nan 4.420 nan 0.000 0.255 307 P C -0.350 177.064 177.300 0.190 0.000 1.161 307 P CA 0.857 64.051 63.100 0.157 0.000 0.768 307 P CB 0.430 32.289 31.700 0.266 0.000 0.746 308 T N 3.056 117.700 114.554 0.151 0.000 2.824 308 T HA 0.358 4.708 4.350 -0.000 0.000 0.282 308 T C -0.145 174.701 174.700 0.244 0.000 0.993 308 T CA -0.827 61.390 62.100 0.195 0.000 0.967 308 T CB 1.233 70.192 68.868 0.152 0.000 0.960 308 T HN 0.378 nan 8.240 nan 0.000 0.441 309 E N 2.235 122.632 120.200 0.328 0.000 2.227 309 E HA 0.717 5.067 4.350 -0.000 0.000 0.268 309 E C -1.161 175.704 176.600 0.442 0.000 0.990 309 E CA -1.133 55.493 56.400 0.376 0.000 0.856 309 E CB 1.461 31.471 29.700 0.517 0.000 1.159 309 E HN 0.341 nan 8.360 nan 0.000 0.401 310 L N 2.455 123.895 121.223 0.361 0.000 2.376 310 L HA 0.405 4.745 4.340 -0.000 0.000 0.275 310 L C -1.869 174.982 176.870 -0.032 0.000 0.987 310 L CA -0.957 53.966 54.840 0.139 0.000 0.828 310 L CB 1.683 43.598 42.059 -0.240 0.000 1.249 310 L HN 0.646 nan 8.230 nan 0.000 0.409 311 L N 6.652 127.710 121.223 -0.275 0.000 2.298 311 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 311 L C -1.102 175.490 176.870 -0.464 0.000 1.013 311 L CA -0.085 54.350 54.840 -0.675 0.000 0.824 311 L CB 0.934 42.197 42.059 -1.327 0.000 1.221 311 L HN 0.583 nan 8.230 nan 0.000 0.418 312 I N 4.535 124.904 120.570 -0.336 0.000 2.377 312 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 312 I C -0.283 175.601 176.117 -0.389 0.000 0.987 312 I CA -0.498 60.636 61.300 -0.277 0.000 1.185 312 I CB 1.645 39.563 38.000 -0.138 0.000 1.341 312 I HN 0.633 nan 8.210 nan 0.000 0.455 313 E N 6.978 126.962 120.200 -0.360 0.000 2.343 313 E HA 0.734 5.084 4.350 -0.000 0.000 0.270 313 E C -0.951 175.448 176.600 -0.334 0.000 0.895 313 E CA -0.861 55.312 56.400 -0.378 0.000 0.767 313 E CB 2.802 32.304 29.700 -0.330 0.000 1.248 313 E HN 0.513 nan 8.360 nan 0.000 0.440 314 M N -0.429 118.957 119.600 -0.355 0.000 2.578 314 M HA 0.614 5.094 4.480 -0.000 0.000 0.276 314 M C -1.584 174.599 176.300 -0.195 0.000 1.245 314 M CA -0.793 54.363 55.300 -0.240 0.000 0.871 314 M CB 2.692 35.157 32.600 -0.226 0.000 1.722 314 M HN 0.437 nan 8.290 nan 0.000 0.473 315 E N 1.894 122.060 120.200 -0.055 0.000 2.290 315 E HA 0.307 4.657 4.350 -0.000 0.000 0.274 315 E C -1.804 174.854 176.600 0.095 0.000 0.889 315 E CA -0.511 55.895 56.400 0.010 0.000 0.760 315 E CB 2.351 31.996 29.700 -0.092 0.000 1.206 315 E HN 0.822 nan 8.360 nan 0.000 0.419 316 D N 1.624 122.187 120.400 0.272 0.000 2.433 316 D HA 0.031 4.671 4.640 -0.000 0.000 0.255 316 D C 0.380 176.720 176.300 0.067 0.000 1.226 316 D CA -0.282 53.882 54.000 0.273 0.000 1.015 316 D CB 0.318 41.212 40.800 0.158 0.000 1.091 316 D HN 0.474 nan 8.370 nan 0.000 0.527 317 W N -0.984 120.406 121.300 0.151 0.000 3.377 317 W HA 0.225 4.885 4.660 -0.000 0.000 0.277 317 W C 1.779 178.318 176.519 0.034 0.000 1.311 317 W CA -0.259 57.096 57.345 0.015 0.000 1.703 317 W CB -0.154 29.262 29.460 -0.073 0.000 1.095 317 W HN 0.435 nan 8.180 nan 0.000 0.715 318 K N -0.332 120.185 120.400 0.194 0.000 2.373 318 K HA 0.273 4.593 4.320 -0.000 0.000 0.200 318 K C 1.648 178.296 176.600 0.079 0.000 1.054 318 K CA 0.870 57.232 56.287 0.125 0.000 1.065 318 K CB 0.363 32.916 32.500 0.089 0.000 0.886 318 K HN 0.073 nan 8.250 nan 0.000 0.546 319 G N 1.056 109.893 108.800 0.062 0.000 2.254 319 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 319 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 319 G C -0.406 174.527 174.900 0.054 0.000 1.003 319 G CA 0.071 45.193 45.100 0.036 0.000 0.622 319 G HN 0.384 nan 8.290 nan 0.000 0.507 320 D N 1.953 122.419 120.400 0.110 0.000 2.362 320 D HA 0.514 5.154 4.640 -0.000 0.000 0.242 320 D C 0.655 177.079 176.300 0.207 0.000 1.132 320 D CA 0.627 54.728 54.000 0.169 0.000 0.907 320 D CB 1.012 41.966 40.800 0.256 0.000 1.195 320 D HN 0.692 nan 8.370 nan 0.000 0.429 321 K N -1.148 119.289 120.400 0.061 0.000 2.512 321 K HA 0.682 5.002 4.320 -0.000 0.000 0.263 321 K C -0.993 175.334 176.600 -0.455 0.000 0.966 321 K CA -0.953 55.224 56.287 -0.183 0.000 0.851 321 K CB 1.901 34.301 32.500 -0.166 0.000 1.395 321 K HN 0.263 nan 8.250 nan 0.000 0.440 322 V N -2.291 117.144 119.914 -0.799 0.000 3.147 322 V HA 0.724 4.844 4.120 -0.000 0.000 0.306 322 V C -1.084 174.607 176.094 -0.672 0.000 1.209 322 V CA -1.055 60.755 62.300 -0.817 0.000 1.023 322 V CB 1.801 32.803 31.823 -1.369 0.000 1.059 322 V HN 1.049 nan 8.190 nan 0.000 0.435 323 K N 1.847 121.940 120.400 -0.511 0.000 2.378 323 K HA 1.013 5.333 4.320 -0.000 0.000 0.244 323 K C -0.833 175.531 176.600 -0.394 0.000 1.039 323 K CA -0.534 55.480 56.287 -0.456 0.000 0.863 323 K CB 2.540 34.830 32.500 -0.350 0.000 1.326 323 K HN 1.693 nan 8.250 nan 0.000 0.460 324 A N 1.570 124.182 122.820 -0.346 0.000 2.414 324 A HA 0.370 4.690 4.320 -0.000 0.000 0.286 324 A C -1.736 175.733 177.584 -0.193 0.000 1.073 324 A CA -0.692 51.250 52.037 -0.159 0.000 0.727 324 A CB 0.718 19.770 19.000 0.086 0.000 1.215 324 A HN 0.697 nan 8.150 nan 0.000 0.430 325 H N 1.248 120.063 119.070 -0.425 0.000 2.472 325 H HA 0.572 5.128 4.556 -0.000 0.000 0.338 325 H C -1.714 173.303 175.328 -0.518 0.000 1.133 325 H CA -0.063 55.791 56.048 -0.323 0.000 1.216 325 H CB 1.248 30.843 29.762 -0.279 0.000 1.497 325 H HN 0.616 nan 8.280 nan 0.000 0.500 326 Y N 1.697 122.135 120.300 0.229 0.000 2.535 326 Y HA 0.174 4.724 4.550 -0.000 0.000 0.341 326 Y C 1.348 177.338 175.900 0.150 0.000 1.041 326 Y CA -0.494 57.703 58.100 0.163 0.000 1.307 326 Y CB 1.653 40.180 38.460 0.112 0.000 1.095 326 Y HN 0.886 nan 8.280 nan 0.000 0.534 327 G N 1.791 110.665 108.800 0.122 0.000 2.549 327 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.222 327 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.222 327 G C 0.681 175.389 174.900 -0.320 0.000 1.100 327 G CA 0.874 45.894 45.100 -0.135 0.000 0.739 327 G HN 0.754 nan 8.290 nan 0.000 0.577 328 G N -0.945 107.825 108.800 -0.050 0.000 2.683 328 G HA2 0.506 4.466 3.960 -0.000 0.000 0.299 328 G HA3 0.506 4.466 3.960 -0.000 0.000 0.299 328 G C -1.875 173.137 174.900 0.187 0.000 1.432 328 G CA -0.656 44.433 45.100 -0.018 0.000 0.978 328 G HN 0.110 nan 8.290 nan 0.000 0.513 329 F N 1.749 121.691 119.950 -0.015 0.000 2.569 329 F HA 0.823 5.350 4.527 -0.000 0.000 0.312 329 F C -0.816 174.952 175.800 -0.055 0.000 1.109 329 F CA -0.959 57.015 58.000 -0.043 0.000 0.919 329 F CB 2.688 41.687 39.000 -0.002 0.000 1.211 329 F HN 0.399 nan 8.300 nan 0.000 0.446 330 T N 5.371 119.585 114.554 -0.567 0.000 3.237 330 T HA 0.505 4.855 4.350 -0.000 0.000 0.319 330 T C -1.788 172.579 174.700 -0.555 0.000 1.037 330 T CA -0.466 61.299 62.100 -0.558 0.000 1.048 330 T CB 1.496 70.228 68.868 -0.226 0.000 1.081 330 T HN 0.399 nan 8.240 nan 0.000 0.455 331 V N 5.045 124.653 119.914 -0.510 0.000 2.409 331 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 331 V C 0.063 176.154 176.094 -0.005 0.000 1.020 331 V CA -0.947 61.233 62.300 -0.200 0.000 0.848 331 V CB 1.695 33.443 31.823 -0.125 0.000 0.990 331 V HN 0.722 nan 8.190 nan 0.000 0.430 332 Q N 2.697 122.556 119.800 0.098 0.000 2.407 332 Q HA 0.251 4.591 4.340 -0.000 0.000 0.214 332 Q C 0.195 176.313 176.000 0.195 0.000 1.043 332 Q CA -0.262 55.611 55.803 0.116 0.000 0.983 332 Q CB 0.617 29.425 28.738 0.117 0.000 1.211 332 Q HN 0.952 nan 8.270 nan 0.000 0.564 333 N N -1.035 117.731 118.700 0.110 0.000 2.354 333 N HA -0.056 4.684 4.740 -0.000 0.000 0.246 333 N C 0.650 176.044 175.510 -0.193 0.000 1.285 333 N CA -0.157 52.939 53.050 0.076 0.000 0.925 333 N CB 0.479 38.996 38.487 0.050 0.000 1.174 333 N HN 0.663 nan 8.380 nan 0.000 0.478 334 E N -0.275 119.687 120.200 -0.396 0.000 2.171 334 E HA -0.311 4.039 4.350 -0.000 0.000 0.197 334 E C 1.610 178.059 176.600 -0.252 0.000 0.997 334 E CA 1.447 57.446 56.400 -0.668 0.000 0.810 334 E CB -0.331 29.267 29.700 -0.169 0.000 0.738 334 E HN 0.701 nan 8.360 nan 0.000 0.467 335 A N 1.069 123.817 122.820 -0.121 0.000 1.933 335 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 335 A C 1.753 179.294 177.584 -0.072 0.000 1.175 335 A CA 1.391 53.385 52.037 -0.072 0.000 0.628 335 A CB -0.275 18.707 19.000 -0.031 0.000 0.814 335 A HN 0.257 nan 8.150 nan 0.000 0.444 336 N N -0.070 118.605 118.700 -0.042 0.000 2.295 336 N HA 0.076 4.816 4.740 -0.000 0.000 0.221 336 N C -0.617 174.961 175.510 0.112 0.000 1.129 336 N CA 0.209 53.288 53.050 0.048 0.000 0.836 336 N CB 0.127 38.676 38.487 0.105 0.000 1.040 336 N HN 0.453 nan 8.380 nan 0.000 0.494 337 K N 0.198 120.581 120.400 -0.028 0.000 3.016 337 K HA -0.237 4.083 4.320 -0.000 0.000 0.262 337 K C -0.855 175.999 176.600 0.424 0.000 1.043 337 K CA 0.306 56.666 56.287 0.123 0.000 0.761 337 K CB -2.012 30.484 32.500 -0.007 0.000 1.230 337 K HN 0.253 nan 8.250 nan 0.000 0.485 338 Y N -1.661 118.877 120.300 0.396 0.000 3.108 338 Y HA -0.294 4.256 4.550 -0.000 0.000 0.208 338 Y C 0.797 177.000 175.900 0.505 0.000 1.245 338 Y CA 1.252 59.574 58.100 0.370 0.000 1.171 338 Y CB -2.222 36.410 38.460 0.288 0.000 1.331 338 Y HN 0.494 nan 8.280 nan 0.000 0.534 339 Q N 1.225 121.322 119.800 0.495 0.000 2.244 339 Q HA 0.214 4.554 4.340 -0.000 0.000 0.278 339 Q C 0.407 176.447 176.000 0.067 0.000 1.093 339 Q CA -0.114 55.888 55.803 0.331 0.000 0.916 339 Q CB 0.339 29.212 28.738 0.226 0.000 1.159 339 Q HN 0.602 nan 8.270 nan 0.000 0.384 340 I N 3.069 123.539 120.570 -0.166 0.000 2.529 340 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 340 I C -0.643 175.281 176.117 -0.321 0.000 1.082 340 I CA 0.324 61.303 61.300 -0.535 0.000 1.406 340 I CB 0.962 38.090 38.000 -1.452 0.000 1.405 340 I HN 0.536 nan 8.210 nan 0.000 0.548 341 S N 7.111 122.661 115.700 -0.251 0.000 2.672 341 S HA 0.695 5.165 4.470 -0.000 0.000 0.291 341 S C -0.984 173.582 174.600 -0.057 0.000 1.145 341 S CA -0.552 57.562 58.200 -0.143 0.000 1.013 341 S CB 1.105 64.239 63.200 -0.110 0.000 1.017 341 S HN 0.586 nan 8.310 nan 0.000 0.487 342 V N 2.678 122.567 119.914 -0.042 0.000 3.007 342 V HA 0.944 5.064 4.120 -0.000 0.000 0.311 342 V C -0.835 175.326 176.094 0.111 0.000 1.120 342 V CA -0.991 61.327 62.300 0.031 0.000 0.980 342 V CB 1.550 33.232 31.823 -0.235 0.000 1.033 342 V HN 1.029 nan 8.190 nan 0.000 0.429 343 N N 0.046 118.881 118.700 0.225 0.000 3.308 343 N HA 0.428 5.168 4.740 -0.000 0.000 0.276 343 N C -0.965 174.672 175.510 0.211 0.000 1.533 343 N CA -0.666 52.506 53.050 0.204 0.000 0.878 343 N CB 0.762 39.296 38.487 0.078 0.000 1.566 343 N HN 0.778 nan 8.380 nan 0.000 0.546 344 K N -1.237 119.230 120.400 0.111 0.000 3.257 344 K HA -0.281 4.039 4.320 -0.000 0.000 0.270 344 K C -1.153 175.453 176.600 0.010 0.000 0.984 344 K CA 0.424 56.731 56.287 0.033 0.000 0.739 344 K CB -1.837 30.621 32.500 -0.070 0.000 1.351 344 K HN 0.517 nan 8.250 nan 0.000 0.463 345 Y N 2.074 122.322 120.300 -0.087 0.000 2.330 345 Y HA 0.235 4.785 4.550 -0.000 0.000 0.341 345 Y C 0.487 176.273 175.900 -0.191 0.000 1.278 345 Y CA 0.274 58.192 58.100 -0.304 0.000 1.453 345 Y CB 0.740 39.045 38.460 -0.259 0.000 1.342 345 Y HN 0.361 nan 8.280 nan 0.000 0.590 346 R N 2.664 122.179 120.500 -1.641 0.000 3.513 346 R HA 0.589 4.929 4.340 -0.000 0.000 0.243 346 R C -1.350 174.317 176.300 -1.056 0.000 1.033 346 R CA -0.265 55.161 56.100 -1.124 0.000 1.083 346 R CB 0.514 30.531 30.300 -0.473 0.000 1.246 346 R HN 1.243 nan 8.270 nan 0.000 0.526 347 G N 0.312 108.720 108.800 -0.654 0.000 2.344 347 G HA2 0.257 4.217 3.960 -0.000 0.000 0.282 347 G HA3 0.257 4.217 3.960 -0.000 0.000 0.282 347 G C -0.045 174.776 174.900 -0.131 0.000 1.281 347 G CA -0.121 44.777 45.100 -0.337 0.000 0.877 347 G HN 0.896 nan 8.290 nan 0.000 0.494 348 T N -1.982 112.484 114.554 -0.147 0.000 2.955 348 T HA 0.650 5.000 4.350 -0.000 0.000 0.251 348 T C 1.140 175.732 174.700 -0.180 0.000 1.002 348 T CA 1.498 63.515 62.100 -0.138 0.000 0.970 348 T CB 0.401 69.143 68.868 -0.211 0.000 1.091 348 T HN 1.720 nan 8.240 nan 0.000 0.495 349 A N 1.254 123.928 122.820 -0.245 0.000 2.271 349 A HA 0.765 5.084 4.320 -0.000 0.000 0.288 349 A C 0.918 178.671 177.584 0.281 0.000 1.094 349 A CA -0.224 51.674 52.037 -0.231 0.000 0.828 349 A CB -0.105 18.479 19.000 -0.695 0.000 1.091 349 A HN 0.504 nan 8.150 nan 0.000 0.493 350 G N -0.599 108.532 108.800 0.551 0.000 2.636 350 G HA2 0.237 4.197 3.960 -0.000 0.000 0.246 350 G HA3 0.237 4.197 3.960 -0.000 0.000 0.246 350 G C 0.296 175.429 174.900 0.387 0.000 1.216 350 G CA -0.309 45.046 45.100 0.425 0.000 0.854 350 G HN 0.878 nan 8.290 nan 0.000 0.572 351 N N 0.870 119.490 118.700 -0.134 0.000 3.254 351 N HA 0.258 4.998 4.740 -0.000 0.000 0.308 351 N C 1.714 177.164 175.510 -0.100 0.000 1.281 351 N CA 0.099 52.849 53.050 -0.501 0.000 1.212 351 N CB -0.067 37.755 38.487 -1.109 0.000 1.478 351 N HN 0.491 nan 8.380 nan 0.000 0.548 352 A N 1.942 124.753 122.820 -0.015 0.000 1.940 352 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 352 A C 2.030 179.577 177.584 -0.062 0.000 1.176 352 A CA 0.910 52.800 52.037 -0.245 0.000 0.631 352 A CB -0.302 18.134 19.000 -0.940 0.000 0.814 352 A HN 0.586 nan 8.150 nan 0.000 0.446 353 L N -1.745 119.512 121.223 0.057 0.000 2.017 353 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 353 L C 2.789 179.696 176.870 0.062 0.000 1.073 353 L CA 1.839 56.738 54.840 0.100 0.000 0.745 353 L CB -0.516 41.484 42.059 -0.099 0.000 0.894 353 L HN 0.424 nan 8.230 nan 0.000 0.432 354 M N -1.322 118.332 119.600 0.091 0.000 2.435 354 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 354 M C 1.056 177.349 176.300 -0.012 0.000 1.104 354 M CA 0.977 56.307 55.300 0.050 0.000 1.140 354 M CB 0.095 32.770 32.600 0.126 0.000 1.372 354 M HN 0.104 nan 8.290 nan 0.000 0.456 355 D N -0.401 119.973 120.400 -0.043 0.000 2.455 355 D HA 0.281 4.921 4.640 -0.000 0.000 0.228 355 D C 0.826 177.081 176.300 -0.076 0.000 1.070 355 D CA 0.948 54.910 54.000 -0.062 0.000 0.881 355 D CB 0.696 41.450 40.800 -0.077 0.000 1.087 355 D HN 0.322 nan 8.370 nan 0.000 0.498 356 G N 0.767 109.515 108.800 -0.088 0.000 2.712 356 G HA2 0.116 4.076 3.960 -0.000 0.000 0.683 356 G HA3 0.116 4.076 3.960 -0.000 0.000 0.683 356 G C -0.105 174.734 174.900 -0.101 0.000 1.320 356 G CA -0.536 44.497 45.100 -0.111 0.000 0.847 356 G HN 0.426 nan 8.290 nan 0.000 0.553 357 A N 0.359 123.111 122.820 -0.113 0.000 2.537 357 A HA 0.562 4.882 4.320 -0.000 0.000 0.260 357 A C 1.876 179.424 177.584 -0.059 0.000 1.082 357 A CA 1.348 53.329 52.037 -0.094 0.000 0.765 357 A CB -0.066 18.862 19.000 -0.119 0.000 1.019 357 A HN 2.391 nan 8.150 nan 0.000 0.507 358 S N 2.366 118.049 115.700 -0.029 0.000 2.400 358 S HA -0.258 4.212 4.470 -0.000 0.000 0.232 358 S C 1.552 176.144 174.600 -0.013 0.000 1.025 358 S CA 1.615 59.809 58.200 -0.011 0.000 0.993 358 S CB -0.374 62.838 63.200 0.020 0.000 0.808 358 S HN 0.765 nan 8.310 nan 0.000 0.478 359 Q N 1.392 121.182 119.800 -0.017 0.000 2.061 359 Q HA 0.164 4.504 4.340 -0.000 0.000 0.204 359 Q C 0.814 176.797 176.000 -0.028 0.000 0.984 359 Q CA 0.984 56.776 55.803 -0.018 0.000 0.846 359 Q CB -0.698 28.026 28.738 -0.022 0.000 0.902 359 Q HN 0.613 nan 8.270 nan 0.000 0.421 360 L N 0.357 121.553 121.223 -0.046 0.000 2.472 360 L HA 0.134 4.474 4.340 -0.000 0.000 0.260 360 L C 0.382 177.227 176.870 -0.043 0.000 1.209 360 L CA -0.129 54.680 54.840 -0.052 0.000 0.817 360 L CB 0.251 42.264 42.059 -0.076 0.000 1.106 360 L HN 0.210 nan 8.230 nan 0.000 0.479 361 M N -0.279 119.296 119.600 -0.042 0.000 2.745 361 M HA 0.448 4.928 4.480 -0.000 0.000 0.290 361 M C 0.669 176.946 176.300 -0.037 0.000 1.262 361 M CA -0.137 55.142 55.300 -0.034 0.000 0.795 361 M CB 1.049 33.633 32.600 -0.026 0.000 1.758 361 M HN 0.758 nan 8.290 nan 0.000 0.461 362 G N 1.617 110.399 108.800 -0.030 0.000 2.627 362 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.312 362 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.312 362 G C 0.570 175.448 174.900 -0.036 0.000 1.299 362 G CA 0.902 45.985 45.100 -0.029 0.000 0.989 362 G HN 0.949 nan 8.290 nan 0.000 0.547 363 E N 1.076 121.254 120.200 -0.036 0.000 2.427 363 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 363 E C 1.880 178.445 176.600 -0.058 0.000 1.028 363 E CA 1.095 57.470 56.400 -0.042 0.000 0.864 363 E CB -0.258 29.422 29.700 -0.033 0.000 0.813 363 E HN 0.437 nan 8.360 nan 0.000 0.514 364 N N 1.834 120.497 118.700 -0.062 0.000 2.104 364 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 364 N C 1.826 177.281 175.510 -0.093 0.000 1.024 364 N CA 1.657 54.658 53.050 -0.081 0.000 0.853 364 N CB -0.397 38.046 38.487 -0.073 0.000 1.008 364 N HN 0.276 nan 8.380 nan 0.000 0.424 365 R N 0.677 121.130 120.500 -0.078 0.000 2.064 365 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 365 R C 2.189 178.434 176.300 -0.092 0.000 1.144 365 R CA 2.280 58.330 56.100 -0.083 0.000 0.932 365 R CB -1.115 29.147 30.300 -0.063 0.000 0.833 365 R HN 0.342 nan 8.270 nan 0.000 0.429 366 T N -0.472 114.037 114.554 -0.075 0.000 2.869 366 T HA -0.230 4.120 4.350 -0.000 0.000 0.270 366 T C 1.699 176.344 174.700 -0.092 0.000 1.082 366 T CA 1.605 63.660 62.100 -0.076 0.000 1.123 366 T CB -0.536 68.299 68.868 -0.055 0.000 0.856 366 T HN 0.589 nan 8.240 nan 0.000 0.499 367 M N 1.458 120.999 119.600 -0.098 0.000 2.561 367 M HA 0.237 4.717 4.480 -0.000 0.000 0.238 367 M C 1.414 177.628 176.300 -0.144 0.000 1.131 367 M CA 0.920 56.157 55.300 -0.105 0.000 1.046 367 M CB -0.398 32.142 32.600 -0.101 0.000 1.532 367 M HN 0.238 nan 8.290 nan 0.000 0.497 368 T N -1.768 112.681 114.554 -0.174 0.000 3.129 368 T HA 0.437 4.787 4.350 -0.000 0.000 0.267 368 T C 0.334 174.809 174.700 -0.375 0.000 1.018 368 T CA -0.494 61.465 62.100 -0.235 0.000 0.903 368 T CB -0.309 68.441 68.868 -0.196 0.000 1.067 368 T HN 0.381 nan 8.240 nan 0.000 0.549 369 I N 2.152 122.541 120.570 -0.302 0.000 2.474 369 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 369 I C 1.341 177.224 176.117 -0.390 0.000 1.048 369 I CA -0.742 60.392 61.300 -0.275 0.000 1.383 369 I CB 0.908 38.825 38.000 -0.139 0.000 1.412 369 I HN 0.265 nan 8.210 nan 0.000 0.531 370 H N 2.922 121.982 119.070 -0.017 0.000 2.639 370 H HA 0.086 4.642 4.556 -0.000 0.000 0.267 370 H C 0.507 175.766 175.328 -0.116 0.000 0.958 370 H CA -0.038 55.994 56.048 -0.027 0.000 1.221 370 H CB 0.109 29.872 29.762 0.002 0.000 1.446 370 H HN 0.509 nan 8.280 nan 0.000 0.512 371 N N 0.936 119.613 118.700 -0.039 0.000 2.359 371 N HA -0.026 4.714 4.740 -0.000 0.000 0.261 371 N C 1.316 176.756 175.510 -0.118 0.000 1.267 371 N CA 1.481 54.471 53.050 -0.099 0.000 0.864 371 N CB 0.260 38.710 38.487 -0.062 0.000 1.063 371 N HN 0.572 nan 8.380 nan 0.000 0.474 372 G N 2.541 111.245 108.800 -0.160 0.000 2.205 372 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.261 372 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.261 372 G C 0.356 175.092 174.900 -0.273 0.000 0.980 372 G CA 0.470 45.458 45.100 -0.187 0.000 0.632 372 G HN 0.529 nan 8.290 nan 0.000 0.533 373 M N -0.176 119.317 119.600 -0.178 0.000 2.103 373 M HA 0.619 5.099 4.480 -0.000 0.000 0.291 373 M C 0.660 176.941 176.300 -0.031 0.000 1.216 373 M CA -0.437 54.786 55.300 -0.130 0.000 1.132 373 M CB -0.390 32.270 32.600 0.099 0.000 1.396 373 M HN -0.002 nan 8.290 nan 0.000 0.479 374 F N -0.355 119.785 119.950 0.318 0.000 2.440 374 F HA 0.426 4.953 4.527 -0.000 0.000 0.328 374 F C -0.080 175.993 175.800 0.455 0.000 1.070 374 F CA -0.896 57.344 58.000 0.400 0.000 1.011 374 F CB 0.516 39.678 39.000 0.270 0.000 1.226 374 F HN 0.246 nan 8.300 nan 0.000 0.491 375 F N 1.389 121.654 119.950 0.526 0.000 2.420 375 F HA 0.477 5.004 4.527 -0.000 0.000 0.352 375 F C -0.069 175.911 175.800 0.300 0.000 1.108 375 F CA -0.201 57.838 58.000 0.064 0.000 1.162 375 F CB 0.437 39.384 39.000 -0.089 0.000 1.118 375 F HN 0.301 nan 8.300 nan 0.000 0.510 376 S N 2.909 118.391 115.700 -0.363 0.000 2.513 376 S HA 0.695 5.165 4.470 -0.000 0.000 0.299 376 S C -0.394 174.091 174.600 -0.192 0.000 1.087 376 S CA -0.821 57.378 58.200 -0.001 0.000 1.012 376 S CB 1.752 65.063 63.200 0.185 0.000 1.044 376 S HN 0.740 nan 8.310 nan 0.000 0.485 377 T N -0.968 113.647 114.554 0.103 0.000 2.930 377 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 377 T C 0.655 175.416 174.700 0.100 0.000 1.052 377 T CA -0.880 61.254 62.100 0.056 0.000 1.017 377 T CB 0.519 69.493 68.868 0.177 0.000 1.137 377 T HN 0.641 nan 8.240 nan 0.000 0.511 378 Y N 0.602 120.981 120.300 0.132 0.000 2.569 378 Y HA 0.093 4.642 4.550 -0.000 0.000 0.293 378 Y C 1.110 177.058 175.900 0.080 0.000 1.144 378 Y CA 0.950 59.104 58.100 0.090 0.000 1.321 378 Y CB -0.669 37.842 38.460 0.084 0.000 0.982 378 Y HN 0.680 nan 8.280 nan 0.000 0.558 379 D N -0.182 120.181 120.400 -0.061 0.000 2.462 379 D HA 0.180 4.820 4.640 -0.000 0.000 0.221 379 D C -0.223 176.077 176.300 0.000 0.000 1.173 379 D CA -0.270 53.741 54.000 0.017 0.000 0.831 379 D CB 0.042 40.803 40.800 -0.064 0.000 1.001 379 D HN 0.252 nan 8.370 nan 0.000 0.499 380 R N 1.138 121.652 120.500 0.024 0.000 2.912 380 R HA 0.159 4.499 4.340 -0.000 0.000 0.278 380 R C -1.847 174.457 176.300 0.006 0.000 1.533 380 R CA -0.382 55.684 56.100 -0.057 0.000 1.061 380 R CB 0.288 30.494 30.300 -0.157 0.000 1.313 380 R HN -0.163 nan 8.270 nan 0.000 0.443 381 D N 1.780 122.172 120.400 -0.014 0.000 2.343 381 D HA 0.197 4.837 4.640 -0.000 0.000 0.255 381 D C -0.387 175.934 176.300 0.034 0.000 1.187 381 D CA 0.369 54.386 54.000 0.028 0.000 0.875 381 D CB 0.866 41.666 40.800 -0.000 0.000 1.136 381 D HN 0.538 nan 8.370 nan 0.000 0.469 382 N N 2.408 121.183 118.700 0.125 0.000 2.110 382 N HA 0.009 4.749 4.740 -0.000 0.000 0.230 382 N C -1.017 174.679 175.510 0.310 0.000 1.353 382 N CA -0.268 52.889 53.050 0.178 0.000 0.807 382 N CB 0.600 39.205 38.487 0.197 0.000 1.244 382 N HN 0.533 nan 8.380 nan 0.000 0.504 383 D N -1.053 119.512 120.400 0.276 0.000 2.344 383 D HA 0.257 4.897 4.640 -0.000 0.000 0.244 383 D C 1.354 177.827 176.300 0.290 0.000 1.134 383 D CA -0.374 53.817 54.000 0.318 0.000 0.930 383 D CB 0.628 41.629 40.800 0.336 0.000 1.175 383 D HN -0.025 nan 8.370 nan 0.000 0.437 384 G N 0.024 108.984 108.800 0.266 0.000 3.332 384 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.242 384 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.242 384 G C -0.717 174.344 174.900 0.269 0.000 1.276 384 G CA -0.660 44.572 45.100 0.220 0.000 0.988 384 G HN 0.503 nan 8.290 nan 0.000 0.517 385 W N 1.988 123.329 121.300 0.067 0.000 1.928 385 W HA 0.503 5.163 4.660 -0.000 0.000 0.341 385 W C -0.221 176.317 176.519 0.033 0.000 0.789 385 W CA -2.397 54.971 57.345 0.039 0.000 1.680 385 W CB -0.463 29.014 29.460 0.027 0.000 1.882 385 W HN -0.112 nan 8.180 nan 0.000 0.315 386 L N 5.140 126.515 121.223 0.252 0.000 2.678 386 L HA 0.105 4.445 4.340 -0.000 0.000 0.276 386 L C 0.880 177.744 176.870 -0.010 0.000 1.142 386 L CA 0.815 55.709 54.840 0.090 0.000 0.961 386 L CB -0.504 41.613 42.059 0.097 0.000 1.291 386 L HN 0.157 nan 8.230 nan 0.000 0.476 387 T N 0.030 114.493 114.554 -0.152 0.000 2.932 387 T HA 0.276 4.626 4.350 -0.000 0.000 0.318 387 T C 0.718 175.306 174.700 -0.187 0.000 1.265 387 T CA -0.120 61.849 62.100 -0.218 0.000 1.036 387 T CB 1.688 70.271 68.868 -0.475 0.000 1.209 387 T HN 0.529 nan 8.240 nan 0.000 0.484 388 S N 1.764 117.381 115.700 -0.138 0.000 2.501 388 S HA 0.121 4.591 4.470 -0.000 0.000 0.220 388 S C 0.568 175.091 174.600 -0.129 0.000 0.997 388 S CA -0.051 58.083 58.200 -0.109 0.000 0.919 388 S CB -0.188 62.969 63.200 -0.071 0.000 0.778 388 S HN 0.752 nan 8.310 nan 0.000 0.523 389 D N 3.954 124.251 120.400 -0.172 0.000 2.401 389 D HA 0.136 4.776 4.640 -0.000 0.000 0.254 389 D C -1.198 174.984 176.300 -0.195 0.000 1.192 389 D CA -1.959 51.938 54.000 -0.172 0.000 0.885 389 D CB 1.281 41.963 40.800 -0.198 0.000 1.147 389 D HN 0.094 nan 8.370 nan 0.000 0.478 390 P HA -0.060 nan 4.420 nan 0.000 0.230 390 P C 0.892 178.117 177.300 -0.125 0.000 1.158 390 P CA 0.627 63.659 63.100 -0.113 0.000 0.769 390 P CB 0.483 32.142 31.700 -0.069 0.000 0.807 391 R N 0.298 120.712 120.500 -0.143 0.000 2.140 391 R HA 0.106 4.446 4.340 -0.000 0.000 0.213 391 R C 1.024 177.198 176.300 -0.209 0.000 1.059 391 R CA 0.576 56.593 56.100 -0.140 0.000 1.000 391 R CB -0.053 30.190 30.300 -0.096 0.000 0.910 391 R HN 0.169 nan 8.270 nan 0.000 0.455 392 K N 2.318 122.502 120.400 -0.360 0.000 2.180 392 K HA 0.128 4.448 4.320 -0.000 0.000 0.250 392 K C -0.620 175.399 176.600 -0.968 0.000 1.135 392 K CA 0.163 55.992 56.287 -0.764 0.000 1.037 392 K CB 0.630 32.504 32.500 -1.045 0.000 1.624 392 K HN 0.128 nan 8.250 nan 0.000 0.382 393 Q N 0.535 120.125 119.800 -0.350 0.000 2.331 393 Q HA 0.197 4.537 4.340 -0.000 0.000 0.272 393 Q C 0.273 176.373 176.000 0.167 0.000 1.062 393 Q CA -0.795 54.970 55.803 -0.064 0.000 0.806 393 Q CB 1.792 30.495 28.738 -0.059 0.000 1.312 393 Q HN 0.416 nan 8.270 nan 0.000 0.431 394 c N 0.380 119.120 118.600 0.234 0.000 2.418 394 c HA -0.192 4.378 4.570 -0.000 0.000 0.280 394 c C 2.772 176.606 174.090 -0.426 0.000 1.223 394 c CA 1.621 57.883 56.329 -0.110 0.000 1.736 394 c CB -0.606 41.718 42.510 -0.311 0.000 2.056 394 c HN 1.058 nan 8.230 nan 0.000 0.459 395 S N 0.354 115.812 115.700 -0.403 0.000 2.378 395 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 395 S C 1.928 176.550 174.600 0.037 0.000 1.052 395 S CA 2.062 60.198 58.200 -0.107 0.000 1.084 395 S CB -0.390 62.912 63.200 0.170 0.000 0.950 395 S HN 0.628 nan 8.310 nan 0.000 0.440 396 K N 0.266 120.704 120.400 0.063 0.000 2.059 396 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 396 K C 2.355 178.938 176.600 -0.029 0.000 1.050 396 K CA 2.028 58.343 56.287 0.046 0.000 0.927 396 K CB -0.255 32.226 32.500 -0.032 0.000 0.714 396 K HN 0.564 nan 8.250 nan 0.000 0.447 397 E N 0.350 120.507 120.200 -0.071 0.000 2.033 397 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 397 E C 1.109 177.803 176.600 0.156 0.000 0.979 397 E CA 0.939 57.331 56.400 -0.014 0.000 0.802 397 E CB 0.105 29.828 29.700 0.038 0.000 0.763 397 E HN 0.211 nan 8.360 nan 0.000 0.449 398 D N -0.936 119.481 120.400 0.027 0.000 2.324 398 D HA 0.094 4.734 4.640 -0.000 0.000 0.235 398 D C 0.728 177.097 176.300 0.115 0.000 1.095 398 D CA 0.800 54.825 54.000 0.043 0.000 0.871 398 D CB 0.763 41.502 40.800 -0.103 0.000 0.906 398 D HN 0.347 nan 8.370 nan 0.000 0.522 399 G N -1.106 107.798 108.800 0.172 0.000 2.163 399 G HA2 0.025 3.985 3.960 -0.000 0.000 0.207 399 G HA3 0.025 3.985 3.960 -0.000 0.000 0.207 399 G C 0.574 175.623 174.900 0.248 0.000 2.263 399 G CA -0.138 45.081 45.100 0.199 0.000 1.616 399 G HN 0.619 nan 8.290 nan 0.000 0.521 400 G N -0.347 108.622 108.800 0.282 0.000 2.846 400 G HA2 0.702 4.662 3.960 -0.000 0.000 0.299 400 G HA3 0.702 4.662 3.960 -0.000 0.000 0.299 400 G C 0.238 175.234 174.900 0.160 0.000 1.242 400 G CA 0.478 45.764 45.100 0.309 0.000 0.800 400 G HN 1.581 nan 8.290 nan 0.000 0.538 401 G N -1.029 107.652 108.800 -0.198 0.000 2.441 401 G HA2 0.464 4.424 3.960 -0.000 0.000 0.243 401 G HA3 0.464 4.424 3.960 -0.000 0.000 0.243 401 G C -0.617 173.663 174.900 -1.033 0.000 1.281 401 G CA 0.076 44.544 45.100 -1.052 0.000 0.854 401 G HN 0.774 nan 8.290 nan 0.000 0.560 402 W N 2.235 122.396 121.300 -1.899 0.000 3.138 402 W HA 0.154 4.814 4.660 -0.000 0.000 0.332 402 W C -1.350 174.371 176.519 -1.331 0.000 1.090 402 W CA -1.281 55.145 57.345 -1.531 0.000 1.091 402 W CB 0.645 29.320 29.460 -1.309 0.000 1.445 402 W HN 0.487 nan 8.180 nan 0.000 0.559 403 W N 4.736 125.297 121.300 -1.232 0.000 1.564 403 W HA 0.140 4.800 4.660 -0.000 0.000 0.480 403 W C -0.587 175.780 176.519 -0.254 0.000 0.699 403 W CA -0.080 56.924 57.345 -0.569 0.000 1.985 403 W CB -1.062 28.098 29.460 -0.499 0.000 1.738 403 W HN 0.064 nan 8.180 nan 0.000 0.218 404 Y N 1.834 122.239 120.300 0.174 0.000 2.346 404 Y HA -0.044 4.506 4.550 -0.000 0.000 0.330 404 Y C 1.351 177.388 175.900 0.229 0.000 1.178 404 Y CA 0.637 58.921 58.100 0.307 0.000 1.331 404 Y CB 0.430 39.029 38.460 0.231 0.000 1.253 404 Y HN 0.238 nan 8.280 nan 0.000 0.529 405 N N 1.834 120.741 118.700 0.345 0.000 2.378 405 N HA 0.169 4.909 4.740 -0.000 0.000 0.225 405 N C -0.366 175.236 175.510 0.154 0.000 1.153 405 N CA 0.272 53.412 53.050 0.150 0.000 1.134 405 N CB 0.462 38.929 38.487 -0.035 0.000 1.490 405 N HN 0.683 nan 8.380 nan 0.000 0.541 406 R N 0.340 120.861 120.500 0.035 0.000 2.857 406 R HA 0.321 4.661 4.340 -0.000 0.000 0.216 406 R C -0.759 175.406 176.300 -0.227 0.000 1.555 406 R CA -0.262 55.775 56.100 -0.105 0.000 1.408 406 R CB -0.562 29.662 30.300 -0.126 0.000 1.553 406 R HN 0.395 nan 8.270 nan 0.000 0.708 407 c N 0.327 118.841 118.600 -0.142 0.000 2.374 407 c HA 0.394 4.963 4.570 -0.000 0.000 0.412 407 c C 0.392 174.712 174.090 0.383 0.000 1.421 407 c CA 0.144 56.527 56.329 0.090 0.000 2.484 407 c CB 0.372 42.910 42.510 0.046 0.000 2.598 407 c HN 0.810 nan 8.230 nan 0.000 0.584 408 H N -1.757 117.418 119.070 0.175 0.000 2.918 408 H HA 0.620 5.175 4.556 -0.000 0.000 0.303 408 H C -0.267 175.165 175.328 0.173 0.000 1.380 408 H CA 0.245 56.507 56.048 0.356 0.000 1.134 408 H CB 1.244 31.369 29.762 0.606 0.000 1.842 408 H HN 0.017 nan 8.280 nan 0.000 0.533 409 A N 0.151 123.192 122.820 0.369 0.000 2.141 409 A HA 0.674 4.994 4.320 -0.000 0.000 0.196 409 A C 0.426 178.003 177.584 -0.011 0.000 1.502 409 A CA 0.693 52.726 52.037 -0.005 0.000 1.075 409 A CB 0.220 19.184 19.000 -0.061 0.000 1.217 409 A HN 1.030 nan 8.150 nan 0.000 0.477 410 A N -0.110 122.793 122.820 0.138 0.000 2.435 410 A HA 0.703 5.023 4.320 -0.000 0.000 0.304 410 A C -0.997 176.483 177.584 -0.174 0.000 1.064 410 A CA -0.488 51.446 52.037 -0.171 0.000 0.727 410 A CB 1.017 19.579 19.000 -0.730 0.000 1.284 410 A HN 0.160 nan 8.150 nan 0.000 0.415 411 N N 1.314 119.796 118.700 -0.362 0.000 2.700 411 N HA 0.323 5.063 4.740 -0.000 0.000 0.242 411 N C -2.602 172.487 175.510 -0.701 0.000 1.541 411 N CA -1.341 51.221 53.050 -0.813 0.000 0.764 411 N CB 1.167 39.242 38.487 -0.687 0.000 1.319 411 N HN 0.139 nan 8.380 nan 0.000 0.518 412 P HA -0.068 nan 4.420 nan 0.000 0.218 412 P C 0.001 177.061 177.300 -0.401 0.000 1.146 412 P CA 1.184 63.986 63.100 -0.495 0.000 0.820 412 P CB 0.225 31.657 31.700 -0.447 0.000 0.778 413 N N -1.100 117.330 118.700 -0.450 0.000 2.380 413 N HA 0.129 4.869 4.740 -0.000 0.000 0.255 413 N C 0.984 176.487 175.510 -0.011 0.000 1.158 413 N CA 0.120 53.096 53.050 -0.124 0.000 0.878 413 N CB 0.135 38.736 38.487 0.190 0.000 1.138 413 N HN 0.079 nan 8.380 nan 0.000 0.509 414 G N 0.253 108.990 108.800 -0.104 0.000 2.468 414 G HA2 0.148 4.108 3.960 -0.000 0.000 0.264 414 G HA3 0.148 4.108 3.960 -0.000 0.000 0.264 414 G C 0.309 175.251 174.900 0.070 0.000 1.460 414 G CA -0.424 44.678 45.100 0.003 0.000 1.060 414 G HN 0.095 nan 8.290 nan 0.000 0.543 415 R N -0.769 119.775 120.500 0.074 0.000 2.357 415 R HA 0.112 4.452 4.340 -0.000 0.000 0.296 415 R C -1.213 175.069 176.300 -0.030 0.000 1.052 415 R CA -0.472 55.625 56.100 -0.005 0.000 0.988 415 R CB 1.135 31.348 30.300 -0.146 0.000 1.025 415 R HN 0.517 nan 8.270 nan 0.000 0.469 416 Y N 3.458 123.689 120.300 -0.115 0.000 2.594 416 Y HA 0.083 4.633 4.550 -0.000 0.000 0.344 416 Y C -0.640 175.223 175.900 -0.062 0.000 1.185 416 Y CA -0.199 57.889 58.100 -0.019 0.000 1.565 416 Y CB -0.199 38.306 38.460 0.074 0.000 1.415 416 Y HN 0.404 nan 8.280 nan 0.000 0.488 417 Y N 4.238 124.403 120.300 -0.224 0.000 2.402 417 Y HA -0.028 4.522 4.550 -0.000 0.000 0.333 417 Y C 0.325 176.040 175.900 -0.308 0.000 1.076 417 Y CA -0.267 57.687 58.100 -0.243 0.000 1.299 417 Y CB 0.377 38.547 38.460 -0.482 0.000 1.197 417 Y HN 0.564 nan 8.280 nan 0.000 0.517 418 W N 3.873 125.037 121.300 -0.226 0.000 2.272 418 W HA 0.373 5.033 4.660 -0.000 0.000 0.318 418 W C 0.724 176.673 176.519 -0.951 0.000 1.255 418 W CA 0.573 57.622 57.345 -0.492 0.000 1.200 418 W CB 1.227 30.596 29.460 -0.152 0.000 1.170 418 W HN 0.819 nan 8.180 nan 0.000 0.549 419 G N 2.780 110.087 108.800 -2.488 0.000 2.199 419 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 419 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 419 G C 0.976 174.869 174.900 -1.679 0.000 0.982 419 G CA 0.737 44.836 45.100 -1.669 0.000 0.632 419 G HN 1.784 nan 8.290 nan 0.000 0.529 420 G N -0.190 107.483 108.800 -1.877 0.000 5.229 420 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.250 420 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.250 420 G C 0.525 174.912 174.900 -0.854 0.000 1.380 420 G CA 1.298 45.588 45.100 -1.350 0.000 0.933 420 G HN 1.803 nan 8.290 nan 0.000 0.731 421 Q N 1.990 121.461 119.800 -0.548 0.000 2.247 421 Q HA 0.502 4.842 4.340 -0.000 0.000 0.288 421 Q C -0.242 175.768 176.000 0.017 0.000 1.079 421 Q CA 0.648 56.393 55.803 -0.098 0.000 0.932 421 Q CB -0.100 28.635 28.738 -0.005 0.000 1.133 421 Q HN 1.008 nan 8.270 nan 0.000 0.377 422 Y N -0.109 120.113 120.300 -0.130 0.000 2.677 422 Y HA 0.853 5.403 4.550 -0.000 0.000 0.334 422 Y C -0.833 175.038 175.900 -0.048 0.000 1.154 422 Y CA -0.918 57.088 58.100 -0.156 0.000 1.070 422 Y CB 0.796 38.968 38.460 -0.480 0.000 1.294 422 Y HN 0.525 nan 8.280 nan 0.000 0.475 423 T N -2.046 112.394 114.554 -0.190 0.000 2.901 423 T HA 0.251 4.601 4.350 -0.000 0.000 0.293 423 T C 0.415 174.855 174.700 -0.433 0.000 1.084 423 T CA -0.459 61.345 62.100 -0.494 0.000 1.008 423 T CB 1.171 69.755 68.868 -0.472 0.000 1.170 423 T HN 1.209 nan 8.240 nan 0.000 0.509 424 W N 1.888 122.740 121.300 -0.747 0.000 2.363 424 W HA -0.090 4.569 4.660 -0.000 0.000 0.296 424 W C 0.634 177.110 176.519 -0.072 0.000 1.212 424 W CA 1.804 58.956 57.345 -0.321 0.000 1.260 424 W CB -1.053 28.160 29.460 -0.411 0.000 1.131 424 W HN 0.803 nan 8.180 nan 0.000 0.530 425 D N 0.411 119.876 120.400 -1.557 0.000 2.363 425 D HA -0.100 4.540 4.640 -0.000 0.000 0.226 425 D C 1.782 177.772 176.300 -0.518 0.000 1.020 425 D CA 0.629 53.814 54.000 -1.360 0.000 0.892 425 D CB -0.514 39.319 40.800 -1.611 0.000 0.900 425 D HN 0.310 nan 8.370 nan 0.000 0.531 426 M N 0.135 119.572 119.600 -0.273 0.000 2.653 426 M HA 0.206 4.686 4.480 -0.000 0.000 0.259 426 M C 1.062 177.459 176.300 0.161 0.000 1.244 426 M CA -0.070 55.220 55.300 -0.018 0.000 1.163 426 M CB 0.571 33.223 32.600 0.087 0.000 1.309 426 M HN -0.066 nan 8.290 nan 0.000 0.509 427 A N 1.569 124.534 122.820 0.241 0.000 2.488 427 A HA 0.032 4.352 4.320 -0.000 0.000 0.249 427 A C 1.192 178.897 177.584 0.202 0.000 1.083 427 A CA 0.083 52.344 52.037 0.372 0.000 0.768 427 A CB 0.172 19.477 19.000 0.508 0.000 1.017 427 A HN 0.457 nan 8.150 nan 0.000 0.496 428 K N 1.055 121.519 120.400 0.107 0.000 2.127 428 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 428 K C 0.389 176.850 176.600 -0.232 0.000 1.047 428 K CA 2.058 58.264 56.287 -0.135 0.000 0.927 428 K CB -0.135 32.183 32.500 -0.304 0.000 0.716 428 K HN 0.865 nan 8.250 nan 0.000 0.450 429 H N -1.829 117.359 119.070 0.198 0.000 2.567 429 H HA 0.201 4.757 4.556 -0.000 0.000 0.267 429 H C 0.842 176.325 175.328 0.259 0.000 1.148 429 H CA 0.393 56.557 56.048 0.194 0.000 1.031 429 H CB 1.041 30.901 29.762 0.164 0.000 1.691 429 H HN 0.503 nan 8.280 nan 0.000 0.588 430 G N 1.889 110.932 108.800 0.406 0.000 2.205 430 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.269 430 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.269 430 G C 0.881 176.108 174.900 0.545 0.000 0.977 430 G CA 1.223 46.629 45.100 0.509 0.000 0.652 430 G HN 0.587 nan 8.290 nan 0.000 0.539 431 T N -1.590 113.252 114.554 0.480 0.000 2.897 431 T HA 0.517 4.867 4.350 -0.000 0.000 0.278 431 T C 0.033 174.949 174.700 0.360 0.000 0.981 431 T CA 0.134 62.474 62.100 0.400 0.000 0.973 431 T CB 1.638 70.668 68.868 0.270 0.000 1.092 431 T HN 0.331 nan 8.240 nan 0.000 0.543 432 D N 0.510 120.916 120.400 0.009 0.000 2.558 432 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 432 D C 0.128 176.520 176.300 0.153 0.000 1.143 432 D CA -0.725 53.134 54.000 -0.235 0.000 1.010 432 D CB -0.050 40.275 40.800 -0.791 0.000 1.068 432 D HN 0.657 nan 8.370 nan 0.000 0.511 433 D N 0.145 120.713 120.400 0.279 0.000 2.336 433 D HA 0.113 4.753 4.640 -0.000 0.000 0.228 433 D C 0.992 177.408 176.300 0.193 0.000 1.120 433 D CA -0.585 53.545 54.000 0.218 0.000 0.839 433 D CB -0.199 40.765 40.800 0.273 0.000 0.932 433 D HN 0.304 nan 8.370 nan 0.000 0.509 434 G N -0.303 108.551 108.800 0.089 0.000 2.588 434 G HA2 0.307 4.267 3.960 -0.000 0.000 0.278 434 G HA3 0.307 4.267 3.960 -0.000 0.000 0.278 434 G C -0.095 174.795 174.900 -0.017 0.000 1.307 434 G CA -0.699 44.359 45.100 -0.069 0.000 1.016 434 G HN 0.103 nan 8.290 nan 0.000 0.503 435 V N 1.190 121.089 119.914 -0.025 0.000 2.149 435 V HA 0.145 4.265 4.120 -0.000 0.000 0.245 435 V C 0.323 176.462 176.094 0.075 0.000 1.349 435 V CA -0.208 62.082 62.300 -0.017 0.000 1.289 435 V CB -0.348 31.463 31.823 -0.020 0.000 1.401 435 V HN 0.339 nan 8.190 nan 0.000 0.501 436 V N 2.253 122.221 119.914 0.090 0.000 2.863 436 V HA 0.443 4.563 4.120 -0.000 0.000 0.307 436 V C -0.031 176.251 176.094 0.315 0.000 1.061 436 V CA -0.604 61.828 62.300 0.221 0.000 1.024 436 V CB 2.178 34.139 31.823 0.229 0.000 1.049 436 V HN 0.871 nan 8.190 nan 0.000 0.471 437 W N 4.437 125.844 121.300 0.177 0.000 1.504 437 W HA 0.287 4.947 4.660 -0.000 0.000 0.313 437 W C 0.508 177.146 176.519 0.199 0.000 0.936 437 W CA -0.683 56.777 57.345 0.192 0.000 1.471 437 W CB 1.026 30.616 29.460 0.216 0.000 1.627 437 W HN 0.650 nan 8.180 nan 0.000 0.408 438 M N 1.015 120.688 119.600 0.121 0.000 2.190 438 M HA -0.381 4.099 4.480 -0.000 0.000 0.252 438 M C 1.657 178.041 176.300 0.141 0.000 1.076 438 M CA 2.219 57.559 55.300 0.067 0.000 1.079 438 M CB -0.670 31.890 32.600 -0.067 0.000 1.303 438 M HN 0.193 nan 8.290 nan 0.000 0.412 439 N N -1.404 117.369 118.700 0.122 0.000 2.586 439 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 439 N C 1.166 176.949 175.510 0.455 0.000 1.085 439 N CA 1.351 54.546 53.050 0.241 0.000 0.921 439 N CB -0.043 38.576 38.487 0.220 0.000 0.954 439 N HN 0.555 nan 8.380 nan 0.000 0.448 440 W N 0.551 122.039 121.300 0.313 0.000 3.638 440 W HA 0.239 4.899 4.660 -0.000 0.000 0.226 440 W C 0.479 177.045 176.519 0.079 0.000 1.065 440 W CA 0.449 57.911 57.345 0.195 0.000 1.751 440 W CB 0.485 30.058 29.460 0.188 0.000 0.873 440 W HN -0.336 nan 8.180 nan 0.000 0.786 441 K N 0.969 121.380 120.400 0.019 0.000 2.934 441 K HA 0.440 4.760 4.320 -0.000 0.000 0.210 441 K C 0.334 176.911 176.600 -0.038 0.000 1.122 441 K CA 0.393 56.521 56.287 -0.264 0.000 1.033 441 K CB 0.885 33.044 32.500 -0.570 0.000 0.779 441 K HN 0.154 nan 8.250 nan 0.000 0.459 442 G N 1.571 110.385 108.800 0.023 0.000 2.752 442 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.234 442 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.234 442 G C 0.522 175.426 174.900 0.007 0.000 1.367 442 G CA 0.074 45.188 45.100 0.025 0.000 0.879 442 G HN 0.280 nan 8.290 nan 0.000 0.563 443 S N -1.987 113.626 115.700 -0.144 0.000 2.524 443 S HA 0.153 4.623 4.470 -0.000 0.000 0.216 443 S C 0.791 174.975 174.600 -0.694 0.000 0.987 443 S CA 0.968 58.937 58.200 -0.385 0.000 0.909 443 S CB 0.152 63.005 63.200 -0.578 0.000 0.781 443 S HN 0.647 nan 8.310 nan 0.000 0.521 444 W N 1.604 122.857 121.300 -0.079 0.000 2.385 444 W HA 0.571 5.231 4.660 -0.000 0.000 0.393 444 W C -0.525 175.965 176.519 -0.049 0.000 0.720 444 W CA -0.946 56.131 57.345 -0.447 0.000 2.575 444 W CB -0.063 29.132 29.460 -0.442 0.000 1.693 444 W HN 0.221 nan 8.180 nan 0.000 0.767 445 Y N 0.835 121.308 120.300 0.287 0.000 2.330 445 Y HA 0.390 4.940 4.550 -0.000 0.000 0.324 445 Y C -0.511 175.564 175.900 0.290 0.000 1.093 445 Y CA -1.159 57.117 58.100 0.292 0.000 1.103 445 Y CB 1.497 40.026 38.460 0.114 0.000 1.183 445 Y HN -0.217 nan 8.280 nan 0.000 0.433 446 S N 7.676 123.294 115.700 -0.137 0.000 2.420 446 S HA 0.475 4.945 4.470 -0.000 0.000 0.313 446 S C -0.039 174.548 174.600 -0.023 0.000 1.079 446 S CA -0.868 57.269 58.200 -0.105 0.000 1.104 446 S CB -0.033 63.015 63.200 -0.253 0.000 0.969 446 S HN 0.641 nan 8.310 nan 0.000 0.471 447 M N 3.579 123.277 119.600 0.163 0.000 2.224 447 M HA 0.059 4.539 4.480 -0.000 0.000 0.297 447 M C 1.520 177.759 176.300 -0.102 0.000 1.047 447 M CA 0.602 56.014 55.300 0.185 0.000 1.125 447 M CB -0.310 32.388 32.600 0.163 0.000 1.413 447 M HN 0.826 nan 8.290 nan 0.000 0.431 448 R N 0.394 120.630 120.500 -0.440 0.000 2.175 448 R HA 0.146 4.485 4.340 -0.000 0.000 0.202 448 R C -0.072 176.035 176.300 -0.322 0.000 1.018 448 R CA 0.802 56.330 56.100 -0.953 0.000 1.029 448 R CB 0.707 29.927 30.300 -1.801 0.000 0.959 448 R HN 0.569 nan 8.270 nan 0.000 0.480 449 K N 0.553 120.829 120.400 -0.207 0.000 2.378 449 K HA 0.363 4.683 4.320 -0.000 0.000 0.252 449 K C -1.626 174.922 176.600 -0.086 0.000 0.931 449 K CA -0.958 55.259 56.287 -0.117 0.000 0.794 449 K CB 2.209 34.619 32.500 -0.149 0.000 1.181 449 K HN -0.097 nan 8.250 nan 0.000 0.425 450 M N 1.808 121.358 119.600 -0.083 0.000 2.274 450 M HA 0.236 4.716 4.480 -0.000 0.000 0.272 450 M C -1.887 174.346 176.300 -0.112 0.000 1.053 450 M CA -0.224 55.017 55.300 -0.097 0.000 0.978 450 M CB 1.875 34.437 32.600 -0.063 0.000 1.836 450 M HN 0.563 nan 8.290 nan 0.000 0.484 451 S N 4.742 120.361 115.700 -0.136 0.000 2.564 451 S HA 0.930 5.400 4.470 -0.000 0.000 0.274 451 S C -1.057 173.465 174.600 -0.130 0.000 1.124 451 S CA -0.945 57.176 58.200 -0.132 0.000 0.869 451 S CB 1.815 64.921 63.200 -0.157 0.000 1.105 451 S HN 0.784 nan 8.310 nan 0.000 0.472 452 M N 2.326 121.868 119.600 -0.096 0.000 2.142 452 M HA 0.487 4.966 4.480 -0.000 0.000 0.299 452 M C -0.975 175.270 176.300 -0.092 0.000 0.960 452 M CA -0.403 54.845 55.300 -0.087 0.000 0.920 452 M CB 2.191 34.801 32.600 0.017 0.000 1.541 452 M HN 0.646 nan 8.290 nan 0.000 0.429 453 K N 4.021 124.354 120.400 -0.113 0.000 2.328 453 K HA 0.863 5.183 4.320 -0.000 0.000 0.246 453 K C -0.884 175.848 176.600 0.220 0.000 0.955 453 K CA -0.854 55.458 56.287 0.042 0.000 0.817 453 K CB 2.886 35.350 32.500 -0.060 0.000 1.208 453 K HN 0.735 nan 8.250 nan 0.000 0.432 454 I N -2.067 118.750 120.570 0.411 0.000 2.934 454 I HA 0.699 4.868 4.170 -0.000 0.000 0.306 454 I C -1.073 175.278 176.117 0.390 0.000 1.110 454 I CA -1.040 60.529 61.300 0.449 0.000 1.019 454 I CB 2.475 40.685 38.000 0.350 0.000 1.227 454 I HN 0.619 nan 8.210 nan 0.000 0.434 455 R N 3.265 123.906 120.500 0.234 0.000 2.634 455 R HA 0.474 4.814 4.340 -0.000 0.000 0.263 455 R C -3.110 173.206 176.300 0.026 0.000 1.060 455 R CA -1.328 54.737 56.100 -0.058 0.000 0.898 455 R CB 2.655 32.567 30.300 -0.647 0.000 1.253 455 R HN 0.407 nan 8.270 nan 0.000 0.461 456 P HA 0.013 nan 4.420 nan 0.000 0.265 456 P C -0.336 177.030 177.300 0.110 0.000 1.193 456 P CA -0.010 63.122 63.100 0.053 0.000 0.765 456 P CB 0.244 31.934 31.700 -0.016 0.000 0.823 457 F N 4.511 124.491 119.950 0.049 0.000 1.994 457 F HA -0.002 4.525 4.527 -0.000 0.000 0.293 457 F C 1.533 177.431 175.800 0.164 0.000 1.276 457 F CA 1.591 59.657 58.000 0.109 0.000 1.153 457 F CB -0.539 38.543 39.000 0.137 0.000 0.968 457 F HN 0.337 nan 8.300 nan 0.000 0.496 458 F N -0.780 118.796 119.950 -0.623 0.000 1.769 458 F HA 0.324 4.851 4.527 -0.000 0.000 0.246 458 F C -2.062 173.579 175.800 -0.265 0.000 1.187 458 F CA -0.333 57.271 58.000 -0.661 0.000 1.306 458 F CB -1.366 36.876 39.000 -1.264 0.000 1.792 458 F HN -0.012 nan 8.300 nan 0.000 0.401 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.249 63.100 0.249 0.000 0.800 459 P CB 0.000 31.844 31.700 0.239 0.000 0.726